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 3cz7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLNDFLSSVL PVSEQFEYLS LQSIPLETHA VVTPNKDDKR VPKSTIKTQH DATA SEQUENCE FFSLFHQGKV FFSLEVYVYV TLWDEADAER LIFVSKADTN GYCNTRVSVR DATA SEQUENCE DITKIILEFI LSIDPNYYLQ KVKPAGXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXF QQDLYLSFTC PREILTKICL FTRPASQYLF DATA SEQUENCE PDSSKNSKKH ILNGEELXKW WGFILDRLLI ECFQNDTQAK LRIPGEDPAR DATA SEQUENCE VRSYLRGXKY PLWQVGDIFT SKENSLAVYN IPLFPDDPXA RFIHQLAEED DATA SEQUENCE RLLKVSLSSF WIELQERQEF KLSVTSSVXG ISGYSLATPS LFPSSADVIV DATA SEQUENCE PKSRKQFRAI KKYITGEEYD TEEGAIEAFT NIRDFLLLRX ATNLQSLTGK DATA SEQUENCE RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 L N 2.008 123.127 121.223 -0.173 0.000 2.083 3 L HA 0.027 4.330 4.340 -0.060 0.000 0.209 3 L C 2.244 178.971 176.870 -0.239 0.000 1.083 3 L CA 2.418 56.962 54.840 -0.493 0.000 0.752 3 L CB -1.218 40.203 42.059 -1.063 0.000 0.899 3 L HN 0.909 nan 8.230 nan 0.000 0.433 4 N N -0.176 118.491 118.700 -0.055 0.000 2.069 4 N HA -0.223 4.480 4.740 -0.060 0.000 0.191 4 N C 1.426 176.950 175.510 0.024 0.000 1.031 4 N CA 1.859 54.964 53.050 0.091 0.000 0.852 4 N CB -0.126 38.480 38.487 0.199 0.000 1.018 4 N HN 0.419 nan 8.380 nan 0.000 0.423 5 D N 0.019 120.401 120.400 -0.031 0.000 2.104 5 D HA -0.134 4.470 4.640 -0.060 0.000 0.194 5 D C 1.897 178.146 176.300 -0.085 0.000 0.994 5 D CA 0.799 54.745 54.000 -0.091 0.000 0.830 5 D CB -0.650 40.027 40.800 -0.206 0.000 0.959 5 D HN 0.236 nan 8.370 nan 0.000 0.452 6 F N 0.930 120.839 119.950 -0.067 0.000 2.069 6 F HA -0.127 4.364 4.527 -0.060 0.000 0.298 6 F C 2.547 178.269 175.800 -0.129 0.000 1.113 6 F CA 0.776 58.724 58.000 -0.087 0.000 1.214 6 F CB -0.865 38.080 39.000 -0.091 0.000 0.978 6 F HN -0.065 nan 8.300 nan 0.000 0.474 7 L N -1.124 120.110 121.223 0.018 0.000 2.046 7 L HA -0.241 4.062 4.340 -0.060 0.000 0.208 7 L C 2.461 179.300 176.870 -0.052 0.000 1.077 7 L CA 1.401 56.186 54.840 -0.092 0.000 0.747 7 L CB -0.793 41.151 42.059 -0.192 0.000 0.896 7 L HN 0.047 nan 8.230 nan 0.000 0.432 8 S N -0.381 115.321 115.700 0.003 0.000 2.382 8 S HA -0.177 4.256 4.470 -0.060 0.000 0.228 8 S C 2.131 176.735 174.600 0.006 0.000 1.027 8 S CA 1.490 59.707 58.200 0.029 0.000 0.991 8 S CB -0.287 62.945 63.200 0.053 0.000 0.823 8 S HN 0.639 nan 8.310 nan 0.000 0.469 9 S N 1.344 117.046 115.700 0.004 0.000 2.447 9 S HA -0.045 4.389 4.470 -0.060 0.000 0.233 9 S C 1.603 176.197 174.600 -0.010 0.000 1.006 9 S CA 0.945 59.147 58.200 0.005 0.000 0.957 9 S CB -0.456 62.757 63.200 0.022 0.000 0.773 9 S HN 0.525 nan 8.310 nan 0.000 0.507 10 V N -2.229 117.661 119.914 -0.040 0.000 3.528 10 V HA 0.523 4.607 4.120 -0.060 0.000 0.294 10 V C 0.208 176.226 176.094 -0.127 0.000 1.404 10 V CA -0.532 61.721 62.300 -0.078 0.000 1.065 10 V CB -0.564 31.199 31.823 -0.099 0.000 0.904 10 V HN 0.350 nan 8.190 nan 0.000 0.435 11 L N 2.574 123.718 121.223 -0.132 0.000 2.343 11 L HA 0.540 4.844 4.340 -0.060 0.000 0.275 11 L C -2.190 174.655 176.870 -0.042 0.000 1.056 11 L CA -2.083 52.636 54.840 -0.200 0.000 0.804 11 L CB 1.712 43.563 42.059 -0.347 0.000 1.203 11 L HN 0.013 nan 8.230 nan 0.000 0.440 12 P HA -0.053 nan 4.420 nan 0.000 0.267 12 P C -0.187 177.180 177.300 0.111 0.000 1.205 12 P CA 0.025 63.164 63.100 0.064 0.000 0.765 12 P CB 0.923 32.669 31.700 0.076 0.000 0.828 13 V N 4.190 124.142 119.914 0.064 0.000 2.681 13 V HA -0.140 3.944 4.120 -0.060 0.000 0.306 13 V C 0.985 177.123 176.094 0.073 0.000 1.077 13 V CA 1.786 64.123 62.300 0.062 0.000 1.224 13 V CB -0.762 31.082 31.823 0.035 0.000 0.879 13 V HN 0.852 nan 8.190 nan 0.000 0.494 14 S N 2.474 118.220 115.700 0.077 0.000 3.127 14 S HA -0.183 4.250 4.470 -0.060 0.000 0.281 14 S C 0.220 174.861 174.600 0.067 0.000 1.293 14 S CA 1.479 59.717 58.200 0.063 0.000 1.156 14 S CB -1.260 61.962 63.200 0.037 0.000 1.389 14 S HN 0.957 nan 8.310 nan 0.000 0.672 15 E N 1.233 121.504 120.200 0.117 0.000 2.231 15 E HA 0.340 4.654 4.350 -0.060 0.000 0.277 15 E C -0.080 176.548 176.600 0.047 0.000 0.999 15 E CA -0.715 55.729 56.400 0.074 0.000 0.827 15 E CB 0.508 30.287 29.700 0.131 0.000 1.101 15 E HN 0.150 nan 8.360 nan 0.000 0.393 16 Q N 2.267 121.972 119.800 -0.160 0.000 2.256 16 Q HA 0.448 4.752 4.340 -0.060 0.000 0.254 16 Q C -0.791 174.968 176.000 -0.402 0.000 0.916 16 Q CA 0.040 55.769 55.803 -0.124 0.000 0.932 16 Q CB 0.760 29.439 28.738 -0.100 0.000 1.207 16 Q HN 0.377 nan 8.270 nan 0.000 0.426 17 F N -0.180 119.911 119.950 0.236 0.000 2.629 17 F HA 0.465 4.956 4.527 -0.060 0.000 0.316 17 F C 0.290 176.267 175.800 0.296 0.000 1.081 17 F CA -0.905 57.290 58.000 0.325 0.000 0.954 17 F CB 2.042 41.253 39.000 0.351 0.000 1.337 17 F HN 0.342 nan 8.300 nan 0.000 0.474 18 E N -0.028 120.516 120.200 0.574 0.000 2.369 18 E HA 0.499 4.812 4.350 -0.060 0.000 0.270 18 E C -1.898 175.101 176.600 0.666 0.000 0.909 18 E CA -1.032 55.640 56.400 0.453 0.000 0.775 18 E CB 3.144 33.030 29.700 0.309 0.000 1.270 18 E HN 0.522 nan 8.360 nan 0.000 0.445 19 Y N -0.402 120.166 120.300 0.445 0.000 2.553 19 Y HA 0.699 5.212 4.550 -0.061 0.000 0.347 19 Y C -1.647 174.509 175.900 0.428 0.000 1.019 19 Y CA -1.514 56.862 58.100 0.461 0.000 1.032 19 Y CB 0.937 39.568 38.460 0.286 0.000 1.284 19 Y HN 0.408 nan 8.280 nan 0.000 0.466 20 L N 2.838 124.467 121.223 0.677 0.000 2.322 20 L HA 0.735 5.039 4.340 -0.060 0.000 0.281 20 L C -0.630 176.524 176.870 0.472 0.000 1.014 20 L CA -0.182 54.944 54.840 0.477 0.000 0.815 20 L CB 1.848 44.212 42.059 0.509 0.000 1.247 20 L HN 0.781 nan 8.230 nan 0.000 0.421 21 S N 5.689 121.626 115.700 0.395 0.000 2.718 21 S HA 0.625 5.059 4.470 -0.060 0.000 0.294 21 S C -1.203 173.468 174.600 0.118 0.000 1.157 21 S CA -0.559 57.778 58.200 0.229 0.000 1.121 21 S CB 0.435 63.903 63.200 0.446 0.000 1.015 21 S HN 0.661 nan 8.310 nan 0.000 0.479 22 L N 4.366 125.596 121.223 0.012 0.000 2.334 22 L HA 0.694 4.997 4.340 -0.060 0.000 0.276 22 L C -0.523 176.470 176.870 0.205 0.000 1.014 22 L CA 0.045 54.956 54.840 0.119 0.000 0.815 22 L CB 1.802 43.887 42.059 0.043 0.000 1.268 22 L HN 0.786 nan 8.230 nan 0.000 0.428 23 Q N 2.152 122.142 119.800 0.317 0.000 2.315 23 Q HA 0.495 4.798 4.340 -0.060 0.000 0.273 23 Q C -1.188 174.893 176.000 0.135 0.000 1.053 23 Q CA -0.643 55.272 55.803 0.186 0.000 0.817 23 Q CB 2.047 30.830 28.738 0.075 0.000 1.326 23 Q HN 0.837 nan 8.270 nan 0.000 0.423 24 S N 2.895 118.428 115.700 -0.278 0.000 2.614 24 S HA 0.427 4.861 4.470 -0.060 0.000 0.265 24 S C 0.390 174.861 174.600 -0.214 0.000 1.303 24 S CA -0.625 57.253 58.200 -0.538 0.000 1.000 24 S CB 0.446 63.144 63.200 -0.837 0.000 0.935 24 S HN 0.589 nan 8.310 nan 0.000 0.551 25 I N 2.576 123.055 120.570 -0.151 0.000 2.533 25 I HA 0.214 4.348 4.170 -0.060 0.000 0.284 25 I C -2.071 174.012 176.117 -0.057 0.000 1.109 25 I CA -1.977 59.287 61.300 -0.059 0.000 1.412 25 I CB 0.288 38.300 38.000 0.020 0.000 1.396 25 I HN 0.474 nan 8.210 nan 0.000 0.543 26 P HA 0.076 nan 4.420 nan 0.000 0.266 26 P C -0.967 176.340 177.300 0.011 0.000 1.195 26 P CA -0.087 63.004 63.100 -0.014 0.000 0.768 26 P CB 0.567 32.293 31.700 0.043 0.000 0.838 27 L N 1.730 122.937 121.223 -0.027 0.000 2.410 27 L HA 0.387 4.691 4.340 -0.060 0.000 0.270 27 L C -0.253 176.602 176.870 -0.027 0.000 0.983 27 L CA -0.786 54.042 54.840 -0.020 0.000 0.822 27 L CB 1.881 43.906 42.059 -0.056 0.000 1.285 27 L HN 0.275 nan 8.230 nan 0.000 0.409 28 E N 2.935 123.137 120.200 0.003 0.000 2.344 28 E HA 0.352 4.666 4.350 -0.060 0.000 0.270 28 E C -1.016 175.554 176.600 -0.051 0.000 1.021 28 E CA 0.089 56.481 56.400 -0.012 0.000 0.887 28 E CB 0.873 30.599 29.700 0.044 0.000 0.997 28 E HN 0.741 nan 8.360 nan 0.000 0.429 29 T N 2.531 117.030 114.554 -0.092 0.000 2.696 29 T HA 0.295 4.609 4.350 -0.060 0.000 0.291 29 T C -1.123 173.484 174.700 -0.155 0.000 1.095 29 T CA -0.702 61.307 62.100 -0.152 0.000 1.026 29 T CB 0.437 69.160 68.868 -0.241 0.000 1.390 29 T HN 0.687 nan 8.240 nan 0.000 0.513 30 H N 0.543 119.591 119.070 -0.038 0.000 2.671 30 H HA 0.737 5.274 4.556 -0.032 0.000 0.372 30 H C 0.443 175.718 175.328 -0.088 0.000 1.227 30 H CA -0.260 55.750 56.048 -0.064 0.000 1.426 30 H CB -0.092 29.629 29.762 -0.069 0.000 1.480 30 H HN 0.702 nan 8.280 nan 0.000 0.611 31 A N 1.698 124.549 122.820 0.051 0.000 2.520 31 A HA 0.101 4.385 4.320 -0.060 0.000 0.235 31 A C 1.463 179.009 177.584 -0.063 0.000 1.065 31 A CA -0.081 51.927 52.037 -0.048 0.000 0.764 31 A CB -0.132 18.839 19.000 -0.047 0.000 1.002 31 A HN 0.708 nan 8.150 nan 0.000 0.502 32 V N 2.348 122.138 119.914 -0.207 0.000 2.255 32 V HA -0.166 3.918 4.120 -0.060 0.000 0.247 32 V C 1.108 176.983 176.094 -0.365 0.000 1.051 32 V CA 1.846 63.914 62.300 -0.387 0.000 1.018 32 V CB -0.737 30.820 31.823 -0.444 0.000 0.641 32 V HN 0.579 nan 8.190 nan 0.000 0.445 33 V N -0.156 119.608 119.914 -0.250 0.000 2.532 33 V HA 0.249 4.333 4.120 -0.060 0.000 0.295 33 V C 0.342 176.352 176.094 -0.140 0.000 1.041 33 V CA -0.557 61.600 62.300 -0.238 0.000 0.926 33 V CB 1.342 33.061 31.823 -0.173 0.000 0.992 33 V HN 0.354 nan 8.190 nan 0.000 0.457 34 T N 7.210 121.668 114.554 -0.161 0.000 2.831 34 T HA 0.119 4.432 4.350 -0.060 0.000 0.291 34 T C -2.195 172.539 174.700 0.056 0.000 0.981 34 T CA -0.176 61.869 62.100 -0.090 0.000 1.174 34 T CB 0.245 69.004 68.868 -0.181 0.000 0.929 34 T HN 0.503 nan 8.240 nan 0.000 0.532 35 P HA 0.218 nan 4.420 nan 0.000 0.272 35 P C -0.386 176.974 177.300 0.100 0.000 1.230 35 P CA -0.603 62.537 63.100 0.067 0.000 0.788 35 P CB 0.514 32.231 31.700 0.028 0.000 0.949 36 N N -0.391 118.278 118.700 -0.053 0.000 2.453 36 N HA 0.289 4.993 4.740 -0.060 0.000 0.290 36 N C 0.585 175.993 175.510 -0.170 0.000 1.250 36 N CA -0.924 51.961 53.050 -0.275 0.000 0.815 36 N CB 1.034 39.090 38.487 -0.717 0.000 1.381 36 N HN 0.153 nan 8.380 nan 0.000 0.510 37 K N -0.373 119.916 120.400 -0.186 0.000 2.366 37 K HA -0.019 4.265 4.320 -0.060 0.000 0.198 37 K C -0.537 176.003 176.600 -0.100 0.000 1.044 37 K CA 1.111 57.334 56.287 -0.107 0.000 0.973 37 K CB -0.116 32.333 32.500 -0.085 0.000 0.767 37 K HN 0.619 nan 8.250 nan 0.000 0.475 38 D N 1.417 121.733 120.400 -0.139 0.000 2.339 38 D HA 0.036 4.640 4.640 -0.060 0.000 0.217 38 D C -0.536 175.714 176.300 -0.083 0.000 1.050 38 D CA 0.117 54.053 54.000 -0.107 0.000 0.856 38 D CB 0.180 40.903 40.800 -0.128 0.000 0.922 38 D HN 0.158 nan 8.370 nan 0.000 0.518 39 D N 1.170 121.524 120.400 -0.076 0.000 2.343 39 D HA 0.020 4.624 4.640 -0.060 0.000 0.255 39 D C 1.339 177.628 176.300 -0.019 0.000 1.187 39 D CA -0.064 53.912 54.000 -0.040 0.000 0.875 39 D CB 1.404 42.196 40.800 -0.013 0.000 1.136 39 D HN -0.012 nan 8.370 nan 0.000 0.469 40 K N 1.756 122.144 120.400 -0.020 0.000 2.211 40 K HA -0.061 4.223 4.320 -0.060 0.000 0.203 40 K C 0.754 177.361 176.600 0.011 0.000 1.050 40 K CA 0.664 56.944 56.287 -0.011 0.000 0.945 40 K CB 0.158 32.645 32.500 -0.022 0.000 0.732 40 K HN 0.017 nan 8.250 nan 0.000 0.451 41 R N 0.600 121.115 120.500 0.025 0.000 2.533 41 R HA 0.337 4.641 4.340 -0.060 0.000 0.288 41 R C -1.459 174.955 176.300 0.191 0.000 1.039 41 R CA -0.773 55.381 56.100 0.091 0.000 0.909 41 R CB 1.689 32.031 30.300 0.070 0.000 1.195 41 R HN 0.103 nan 8.270 nan 0.000 0.438 42 V N 1.537 121.578 119.914 0.211 0.000 2.975 42 V HA 0.810 4.894 4.120 -0.060 0.000 0.318 42 V C -2.301 173.909 176.094 0.194 0.000 1.077 42 V CA -2.740 59.692 62.300 0.220 0.000 1.000 42 V CB 1.470 33.344 31.823 0.085 0.000 1.066 42 V HN 0.664 nan 8.190 nan 0.000 0.452 43 P HA 0.149 nan 4.420 nan 0.000 0.265 43 P C 0.281 177.430 177.300 -0.252 0.000 1.193 43 P CA 0.101 62.896 63.100 -0.509 0.000 0.765 43 P CB 0.534 31.913 31.700 -0.535 0.000 0.823 44 K N 1.260 121.508 120.400 -0.253 0.000 2.103 44 K HA 0.015 4.298 4.320 -0.060 0.000 0.204 44 K C 0.400 176.888 176.600 -0.187 0.000 1.052 44 K CA 0.953 57.159 56.287 -0.136 0.000 0.945 44 K CB 0.168 32.620 32.500 -0.079 0.000 0.722 44 K HN 0.418 nan 8.250 nan 0.000 0.443 45 S N -1.104 114.400 115.700 -0.328 0.000 2.543 45 S HA 0.315 4.749 4.470 -0.060 0.000 0.274 45 S C -1.702 172.664 174.600 -0.391 0.000 1.149 45 S CA -0.828 57.158 58.200 -0.356 0.000 0.866 45 S CB 2.144 65.007 63.200 -0.561 0.000 1.111 45 S HN 0.075 nan 8.310 nan 0.000 0.457 46 T N 3.448 117.832 114.554 -0.283 0.000 2.881 46 T HA 0.607 4.921 4.350 -0.060 0.000 0.291 46 T C -1.174 173.430 174.700 -0.159 0.000 0.990 46 T CA -0.271 61.698 62.100 -0.220 0.000 0.976 46 T CB 0.746 69.517 68.868 -0.161 0.000 0.970 46 T HN 0.416 nan 8.240 nan 0.000 0.438 47 I N 3.172 123.657 120.570 -0.142 0.000 2.389 47 I HA 0.441 4.575 4.170 -0.060 0.000 0.288 47 I C 0.030 176.057 176.117 -0.151 0.000 0.999 47 I CA -0.530 60.701 61.300 -0.115 0.000 1.129 47 I CB 1.629 39.576 38.000 -0.088 0.000 1.288 47 I HN 0.365 nan 8.210 nan 0.000 0.444 48 K N 4.872 125.160 120.400 -0.187 0.000 2.244 48 K HA 0.789 5.073 4.320 -0.060 0.000 0.260 48 K C -1.191 175.230 176.600 -0.298 0.000 0.951 48 K CA -0.273 55.792 56.287 -0.369 0.000 0.826 48 K CB 1.284 33.584 32.500 -0.332 0.000 1.108 48 K HN 0.661 nan 8.250 nan 0.000 0.433 49 T N 2.904 117.238 114.554 -0.368 0.000 2.912 49 T HA 0.173 4.486 4.350 -0.060 0.000 0.299 49 T C -1.409 173.130 174.700 -0.268 0.000 1.052 49 T CA -0.638 61.294 62.100 -0.281 0.000 0.996 49 T CB 1.696 70.416 68.868 -0.247 0.000 1.070 49 T HN 0.617 nan 8.240 nan 0.000 0.465 50 Q N 1.994 121.608 119.800 -0.310 0.000 2.293 50 Q HA 0.315 4.619 4.340 -0.060 0.000 0.261 50 Q C -1.129 174.685 176.000 -0.309 0.000 0.960 50 Q CA -0.687 54.878 55.803 -0.396 0.000 0.882 50 Q CB 0.746 29.221 28.738 -0.439 0.000 1.275 50 Q HN 0.662 nan 8.270 nan 0.000 0.445 51 H N 3.701 122.703 119.070 -0.114 0.000 2.459 51 H HA 0.322 4.843 4.556 -0.059 0.000 0.332 51 H C -1.492 173.713 175.328 -0.204 0.000 1.094 51 H CA -0.295 55.674 56.048 -0.132 0.000 1.224 51 H CB 1.065 30.807 29.762 -0.033 0.000 1.449 51 H HN 0.561 nan 8.280 nan 0.000 0.484 52 F N 4.161 123.903 119.950 -0.345 0.000 2.518 52 F HA 0.406 4.897 4.527 -0.060 0.000 0.323 52 F C -1.802 173.754 175.800 -0.407 0.000 1.129 52 F CA -0.847 56.991 58.000 -0.269 0.000 0.920 52 F CB 0.766 39.672 39.000 -0.157 0.000 1.160 52 F HN 0.269 nan 8.300 nan 0.000 0.440 53 F N 3.051 122.602 119.950 -0.664 0.000 2.532 53 F HA 0.687 5.178 4.527 -0.060 0.000 0.321 53 F C -0.196 175.250 175.800 -0.590 0.000 1.089 53 F CA -0.728 57.057 58.000 -0.358 0.000 0.926 53 F CB 2.362 41.275 39.000 -0.144 0.000 1.168 53 F HN 0.299 nan 8.300 nan 0.000 0.459 54 S N 2.964 118.632 115.700 -0.054 0.000 2.547 54 S HA 0.673 5.107 4.470 -0.060 0.000 0.281 54 S C -1.610 172.920 174.600 -0.118 0.000 1.118 54 S CA -0.543 57.535 58.200 -0.204 0.000 0.947 54 S CB 2.066 65.133 63.200 -0.221 0.000 1.053 54 S HN 0.386 nan 8.310 nan 0.000 0.482 55 L N 2.750 123.799 121.223 -0.289 0.000 2.325 55 L HA 0.735 5.039 4.340 -0.060 0.000 0.278 55 L C -1.540 175.037 176.870 -0.489 0.000 1.023 55 L CA -0.478 54.229 54.840 -0.221 0.000 0.811 55 L CB 0.682 42.538 42.059 -0.338 0.000 1.249 55 L HN 0.640 nan 8.230 nan 0.000 0.431 56 F N 2.815 122.994 119.950 0.382 0.000 2.563 56 F HA 0.512 5.003 4.527 -0.061 0.000 0.316 56 F C -0.169 176.062 175.800 0.719 0.000 1.076 56 F CA -0.662 57.651 58.000 0.521 0.000 0.921 56 F CB 1.663 40.907 39.000 0.406 0.000 1.209 56 F HN 0.407 nan 8.300 nan 0.000 0.462 57 H N 2.349 121.777 119.070 0.597 0.000 2.877 57 H HA 0.207 4.727 4.556 -0.061 0.000 0.347 57 H C -0.855 174.467 175.328 -0.009 0.000 1.042 57 H CA -0.520 55.634 56.048 0.178 0.000 1.276 57 H CB 1.569 31.335 29.762 0.008 0.000 1.681 57 H HN 0.850 nan 8.280 nan 0.000 0.521 58 Q N 3.011 122.477 119.800 -0.557 0.000 2.468 58 Q HA -0.203 4.101 4.340 -0.060 0.000 0.289 58 Q C 0.728 176.488 176.000 -0.399 0.000 1.299 58 Q CA 0.974 56.470 55.803 -0.512 0.000 0.838 58 Q CB -1.528 26.857 28.738 -0.588 0.000 1.195 58 Q HN 1.148 nan 8.270 nan 0.000 0.456 59 G N -0.175 108.251 108.800 -0.624 0.000 2.160 59 G HA2 -0.321 3.603 3.960 -0.060 0.000 0.251 59 G HA3 -0.321 3.603 3.960 -0.060 0.000 0.251 59 G C -0.188 174.333 174.900 -0.632 0.000 1.008 59 G CA 0.736 45.109 45.100 -1.210 0.000 0.724 59 G HN 0.281 nan 8.290 nan 0.000 0.514 60 K N -0.530 119.790 120.400 -0.134 0.000 2.513 60 K HA 0.564 4.848 4.320 -0.060 0.000 0.251 60 K C -0.169 176.737 176.600 0.511 0.000 0.939 60 K CA -0.914 55.516 56.287 0.238 0.000 0.793 60 K CB 3.137 35.743 32.500 0.176 0.000 1.241 60 K HN 0.204 nan 8.250 nan 0.000 0.431 61 V N 4.469 124.725 119.914 0.570 0.000 2.740 61 V HA 0.159 4.243 4.120 -0.060 0.000 0.303 61 V C -0.059 176.155 176.094 0.201 0.000 1.054 61 V CA 0.659 63.079 62.300 0.200 0.000 1.106 61 V CB 0.151 32.066 31.823 0.153 0.000 0.957 61 V HN 0.815 nan 8.190 nan 0.000 0.486 62 F N 5.031 124.974 119.950 -0.012 0.000 2.925 62 F HA 0.555 5.046 4.527 -0.059 0.000 0.355 62 F C -0.543 175.229 175.800 -0.046 0.000 1.073 62 F CA -0.809 57.147 58.000 -0.073 0.000 1.127 62 F CB 0.047 39.091 39.000 0.073 0.000 1.123 62 F HN 0.376 nan 8.300 nan 0.000 0.551 63 F N 1.154 120.775 119.950 -0.550 0.000 2.628 63 F HA 0.754 5.245 4.527 -0.059 0.000 0.309 63 F C -1.318 174.437 175.800 -0.074 0.000 1.108 63 F CA -0.728 57.121 58.000 -0.251 0.000 0.971 63 F CB 1.903 40.574 39.000 -0.549 0.000 1.279 63 F HN -0.119 nan 8.300 nan 0.000 0.441 64 S N 4.164 119.274 115.700 -0.984 0.000 2.579 64 S HA 0.853 5.287 4.470 -0.060 0.000 0.272 64 S C -2.218 171.677 174.600 -1.175 0.000 1.141 64 S CA -0.623 56.974 58.200 -1.005 0.000 0.843 64 S CB 2.130 64.912 63.200 -0.696 0.000 1.122 64 S HN 0.811 nan 8.310 nan 0.000 0.468 65 L N 2.092 122.822 121.223 -0.821 0.000 2.493 65 L HA 0.604 4.907 4.340 -0.060 0.000 0.265 65 L C -1.162 175.604 176.870 -0.172 0.000 0.954 65 L CA -0.060 54.561 54.840 -0.366 0.000 0.844 65 L CB 1.876 43.880 42.059 -0.090 0.000 1.302 65 L HN 0.782 nan 8.230 nan 0.000 0.405 66 E N 4.104 124.289 120.200 -0.025 0.000 2.165 66 E HA 0.708 5.021 4.350 -0.060 0.000 0.266 66 E C -1.921 174.673 176.600 -0.010 0.000 0.889 66 E CA -0.648 55.793 56.400 0.068 0.000 0.756 66 E CB 1.814 31.610 29.700 0.161 0.000 1.131 66 E HN 0.520 nan 8.360 nan 0.000 0.411 67 V N 4.874 124.773 119.914 -0.026 0.000 2.709 67 V HA 0.382 4.466 4.120 -0.060 0.000 0.308 67 V C -1.308 174.716 176.094 -0.117 0.000 1.062 67 V CA -0.786 61.517 62.300 0.006 0.000 0.901 67 V CB 1.475 33.413 31.823 0.192 0.000 1.003 67 V HN 0.621 nan 8.190 nan 0.000 0.425 68 Y N 2.286 122.645 120.300 0.099 0.000 2.409 68 Y HA 0.713 5.231 4.550 -0.053 0.000 0.339 68 Y C -0.017 175.867 175.900 -0.025 0.000 1.033 68 Y CA -0.908 57.206 58.100 0.022 0.000 1.094 68 Y CB 2.194 40.709 38.460 0.091 0.000 1.210 68 Y HN 0.359 nan 8.280 nan 0.000 0.456 69 V N 3.932 123.793 119.914 -0.089 0.000 2.448 69 V HA 0.344 4.427 4.120 -0.060 0.000 0.295 69 V C -1.183 174.679 176.094 -0.387 0.000 1.025 69 V CA -1.231 60.970 62.300 -0.165 0.000 0.859 69 V CB 0.897 32.520 31.823 -0.333 0.000 0.988 69 V HN 0.581 nan 8.190 nan 0.000 0.431 70 Y N 3.090 123.357 120.300 -0.056 0.000 2.331 70 Y HA 0.613 5.122 4.550 -0.068 0.000 0.338 70 Y C 0.057 175.891 175.900 -0.110 0.000 0.992 70 Y CA -0.892 57.159 58.100 -0.081 0.000 1.121 70 Y CB 1.980 40.439 38.460 -0.001 0.000 1.184 70 Y HN 0.369 nan 8.280 nan 0.000 0.469 71 V N 3.528 123.421 119.914 -0.035 0.000 2.370 71 V HA 0.379 4.463 4.120 -0.060 0.000 0.283 71 V C -0.176 175.843 176.094 -0.125 0.000 1.023 71 V CA -0.648 61.622 62.300 -0.049 0.000 0.857 71 V CB 1.416 33.216 31.823 -0.039 0.000 0.985 71 V HN 0.802 nan 8.190 nan 0.000 0.443 72 T N 6.947 121.398 114.554 -0.172 0.000 2.771 72 T HA 0.658 4.972 4.350 -0.060 0.000 0.281 72 T C -0.364 174.026 174.700 -0.517 0.000 0.982 72 T CA -0.298 61.553 62.100 -0.415 0.000 0.978 72 T CB 0.819 69.375 68.868 -0.521 0.000 0.930 72 T HN 0.369 nan 8.240 nan 0.000 0.447 73 L N 2.545 123.416 121.223 -0.587 0.000 2.313 73 L HA 0.455 4.759 4.340 -0.060 0.000 0.283 73 L C 0.519 177.096 176.870 -0.489 0.000 1.013 73 L CA -0.902 53.702 54.840 -0.394 0.000 0.816 73 L CB 1.749 43.605 42.059 -0.338 0.000 1.236 73 L HN 0.704 nan 8.230 nan 0.000 0.419 74 W N 1.157 122.444 121.300 -0.021 0.000 2.699 74 W HA 0.044 4.671 4.660 -0.055 0.000 0.265 74 W C 0.398 176.923 176.519 0.009 0.000 1.210 74 W CA 0.400 57.741 57.345 -0.006 0.000 1.414 74 W CB 0.564 30.027 29.460 0.004 0.000 1.043 74 W HN 0.727 nan 8.180 nan 0.000 0.599 75 D N -2.774 117.765 120.400 0.232 0.000 3.145 75 D HA 0.004 4.608 4.640 -0.060 0.000 0.345 75 D C 0.739 177.122 176.300 0.137 0.000 1.391 75 D CA -0.434 53.657 54.000 0.151 0.000 0.930 75 D CB 0.291 41.176 40.800 0.141 0.000 1.451 75 D HN -0.223 nan 8.370 nan 0.000 0.555 76 E N -0.396 119.878 120.200 0.123 0.000 2.150 76 E HA -0.060 4.254 4.350 -0.060 0.000 0.193 76 E C 1.354 178.023 176.600 0.116 0.000 0.985 76 E CA 1.351 57.822 56.400 0.119 0.000 0.814 76 E CB -0.149 29.612 29.700 0.102 0.000 0.752 76 E HN 0.455 nan 8.360 nan 0.000 0.466 77 A N 0.960 123.849 122.820 0.115 0.000 2.390 77 A HA 0.066 4.350 4.320 -0.060 0.000 0.232 77 A C 0.043 177.708 177.584 0.134 0.000 1.233 77 A CA -0.211 51.892 52.037 0.110 0.000 0.907 77 A CB 0.567 19.618 19.000 0.085 0.000 0.967 77 A HN -0.077 nan 8.150 nan 0.000 0.512 78 D N 0.461 120.965 120.400 0.174 0.000 2.469 78 D HA 0.647 5.251 4.640 -0.060 0.000 0.251 78 D C -0.578 175.937 176.300 0.358 0.000 1.173 78 D CA 0.406 54.549 54.000 0.239 0.000 0.882 78 D CB 1.546 42.483 40.800 0.230 0.000 1.129 78 D HN 0.303 nan 8.370 nan 0.000 0.549 79 A N 2.438 125.459 122.820 0.334 0.000 2.609 79 A HA 0.752 5.036 4.320 -0.060 0.000 0.291 79 A C -0.992 176.780 177.584 0.314 0.000 1.096 79 A CA -0.687 51.535 52.037 0.308 0.000 0.684 79 A CB 2.108 21.199 19.000 0.152 0.000 1.282 79 A HN 0.353 nan 8.150 nan 0.000 0.412 80 E N -0.208 120.148 120.200 0.259 0.000 2.383 80 E HA 0.540 4.854 4.350 -0.060 0.000 0.275 80 E C -1.020 175.646 176.600 0.111 0.000 0.918 80 E CA -0.819 55.702 56.400 0.202 0.000 0.764 80 E CB 2.664 32.548 29.700 0.307 0.000 1.252 80 E HN 0.700 nan 8.360 nan 0.000 0.449 81 R N 2.093 122.649 120.500 0.093 0.000 2.740 81 R HA 0.729 5.032 4.340 -0.060 0.000 0.282 81 R C -1.327 175.042 176.300 0.116 0.000 0.969 81 R CA -0.892 55.261 56.100 0.088 0.000 0.918 81 R CB 1.470 31.815 30.300 0.076 0.000 1.175 81 R HN 0.454 nan 8.270 nan 0.000 0.464 82 L N 3.415 124.733 121.223 0.157 0.000 2.410 82 L HA 0.566 4.870 4.340 -0.060 0.000 0.270 82 L C -1.387 175.622 176.870 0.232 0.000 0.983 82 L CA -0.988 53.974 54.840 0.204 0.000 0.822 82 L CB 1.897 44.107 42.059 0.252 0.000 1.285 82 L HN 0.722 nan 8.230 nan 0.000 0.409 83 I N 5.011 125.689 120.570 0.181 0.000 2.328 83 I HA 0.240 4.374 4.170 -0.060 0.000 0.287 83 I C -1.010 175.199 176.117 0.152 0.000 1.012 83 I CA -0.387 61.009 61.300 0.160 0.000 1.195 83 I CB 1.319 39.382 38.000 0.105 0.000 1.350 83 I HN 0.445 nan 8.210 nan 0.000 0.464 84 F N 8.432 128.380 119.950 -0.003 0.000 2.361 84 F HA 0.455 4.950 4.527 -0.054 0.000 0.364 84 F C -0.389 175.378 175.800 -0.054 0.000 1.120 84 F CA -0.929 56.937 58.000 -0.224 0.000 1.102 84 F CB 0.912 39.596 39.000 -0.526 0.000 1.183 84 F HN 0.057 nan 8.300 nan 0.000 0.476 85 V N 7.092 126.663 119.914 -0.571 0.000 2.356 85 V HA 0.119 4.202 4.120 -0.060 0.000 0.258 85 V C 0.884 176.413 176.094 -0.942 0.000 1.065 85 V CA 0.353 62.325 62.300 -0.547 0.000 0.935 85 V CB 0.218 31.817 31.823 -0.373 0.000 1.061 85 V HN 0.987 nan 8.190 nan 0.000 0.484 86 S N 4.455 119.644 115.700 -0.852 0.000 2.341 86 S HA 0.187 4.621 4.470 -0.060 0.000 0.216 86 S C 0.682 175.089 174.600 -0.321 0.000 1.034 86 S CA 0.769 58.514 58.200 -0.758 0.000 0.964 86 S CB 0.181 63.285 63.200 -0.161 0.000 0.882 86 S HN 0.748 nan 8.310 nan 0.000 0.469 87 K N 0.148 120.446 120.400 -0.170 0.000 2.535 87 K HA 0.650 4.934 4.320 -0.060 0.000 0.251 87 K C -1.748 174.841 176.600 -0.018 0.000 0.942 87 K CA -0.422 55.776 56.287 -0.148 0.000 0.798 87 K CB 2.145 34.595 32.500 -0.082 0.000 1.267 87 K HN 0.249 nan 8.250 nan 0.000 0.434 88 A N 2.188 125.053 122.820 0.075 0.000 2.371 88 A HA 0.722 5.005 4.320 -0.060 0.000 0.311 88 A C -1.467 176.156 177.584 0.066 0.000 1.068 88 A CA -0.411 51.687 52.037 0.102 0.000 0.744 88 A CB 1.369 20.617 19.000 0.413 0.000 1.239 88 A HN 0.669 nan 8.150 nan 0.000 0.435 89 D N -0.136 120.244 120.400 -0.033 0.000 2.609 89 D HA 0.697 5.301 4.640 -0.060 0.000 0.239 89 D C -0.601 175.866 176.300 0.279 0.000 1.229 89 D CA 0.325 54.413 54.000 0.146 0.000 0.808 89 D CB 2.222 43.123 40.800 0.169 0.000 1.448 89 D HN 0.731 nan 8.370 nan 0.000 0.433 90 T N -0.910 113.810 114.554 0.277 0.000 2.916 90 T HA 0.553 4.866 4.350 -0.060 0.000 0.292 90 T C 0.340 174.934 174.700 -0.177 0.000 1.064 90 T CA -0.758 61.413 62.100 0.117 0.000 1.011 90 T CB 1.450 70.401 68.868 0.138 0.000 1.152 90 T HN 0.358 nan 8.240 nan 0.000 0.510 91 N N -0.960 117.432 118.700 -0.514 0.000 2.159 91 N HA 0.280 4.984 4.740 -0.060 0.000 0.217 91 N C 1.400 176.634 175.510 -0.461 0.000 1.223 91 N CA 0.242 52.976 53.050 -0.526 0.000 0.896 91 N CB 0.096 38.067 38.487 -0.860 0.000 1.064 91 N HN 1.386 nan 8.380 nan 0.000 0.518 92 G N -0.074 108.543 108.800 -0.306 0.000 2.155 92 G HA2 -0.328 3.596 3.960 -0.060 0.000 0.257 92 G HA3 -0.328 3.596 3.960 -0.060 0.000 0.257 92 G C -0.537 174.122 174.900 -0.401 0.000 0.983 92 G CA 0.593 45.497 45.100 -0.326 0.000 0.676 92 G HN 0.430 nan 8.290 nan 0.000 0.528 93 Y N -0.233 120.075 120.300 0.013 0.000 2.867 93 Y HA 0.540 5.053 4.550 -0.061 0.000 0.351 93 Y C 1.205 177.138 175.900 0.055 0.000 1.046 93 Y CA -1.088 57.039 58.100 0.045 0.000 1.520 93 Y CB -0.007 38.501 38.460 0.080 0.000 1.337 93 Y HN 0.341 nan 8.280 nan 0.000 0.525 94 C N 1.288 120.614 119.300 0.043 0.000 2.298 94 C HA 0.362 4.786 4.460 -0.060 0.000 0.323 94 C C 0.932 175.861 174.990 -0.100 0.000 1.284 94 C CA -0.520 58.406 59.018 -0.153 0.000 1.577 94 C CB -0.053 27.304 27.740 -0.638 0.000 2.249 94 C HN 0.639 nan 8.230 nan 0.000 0.497 95 N N 3.012 121.715 118.700 0.004 0.000 2.313 95 N HA 0.041 4.744 4.740 -0.060 0.000 0.207 95 N C 0.105 175.585 175.510 -0.051 0.000 1.141 95 N CA 0.220 53.274 53.050 0.008 0.000 0.830 95 N CB 0.539 39.066 38.487 0.067 0.000 1.008 95 N HN 0.716 nan 8.380 nan 0.000 0.481 96 T N -0.085 114.355 114.554 -0.190 0.000 2.896 96 T HA 0.233 4.546 4.350 -0.060 0.000 0.297 96 T C -0.882 173.692 174.700 -0.211 0.000 1.108 96 T CA -0.733 61.244 62.100 -0.204 0.000 1.004 96 T CB 2.082 70.768 68.868 -0.304 0.000 1.159 96 T HN 0.012 nan 8.240 nan 0.000 0.499 97 R N 2.636 123.051 120.500 -0.142 0.000 2.316 97 R HA 0.558 4.862 4.340 -0.060 0.000 0.314 97 R C -0.383 175.837 176.300 -0.132 0.000 1.069 97 R CA -0.338 55.684 56.100 -0.131 0.000 0.959 97 R CB -0.096 30.145 30.300 -0.098 0.000 0.987 97 R HN 0.494 nan 8.270 nan 0.000 0.446 98 V N 0.708 120.528 119.914 -0.157 0.000 3.001 98 V HA 0.491 4.575 4.120 -0.060 0.000 0.314 98 V C -0.426 175.592 176.094 -0.127 0.000 1.099 98 V CA -0.974 61.230 62.300 -0.160 0.000 0.989 98 V CB 1.946 33.639 31.823 -0.218 0.000 1.040 98 V HN 0.695 nan 8.190 nan 0.000 0.434 99 S N 1.420 117.036 115.700 -0.140 0.000 2.409 99 S HA 0.335 4.769 4.470 -0.060 0.000 0.308 99 S C 0.764 175.277 174.600 -0.144 0.000 1.080 99 S CA -0.285 57.840 58.200 -0.125 0.000 1.081 99 S CB 0.461 63.575 63.200 -0.144 0.000 1.009 99 S HN 0.772 nan 8.310 nan 0.000 0.502 100 V N 6.624 126.502 119.914 -0.060 0.000 2.515 100 V HA -0.111 3.972 4.120 -0.060 0.000 0.250 100 V C 2.692 178.755 176.094 -0.051 0.000 1.058 100 V CA 1.836 64.088 62.300 -0.079 0.000 1.064 100 V CB -0.751 31.143 31.823 0.119 0.000 0.675 100 V HN 0.813 nan 8.190 nan 0.000 0.461 101 R N 0.299 120.778 120.500 -0.036 0.000 2.094 101 R HA -0.220 4.084 4.340 -0.060 0.000 0.239 101 R C 2.038 178.073 176.300 -0.442 0.000 1.137 101 R CA 2.374 58.135 56.100 -0.565 0.000 0.943 101 R CB -0.344 29.572 30.300 -0.641 0.000 0.850 101 R HN 0.481 nan 8.270 nan 0.000 0.433 102 D N 0.143 120.372 120.400 -0.285 0.000 2.149 102 D HA -0.083 4.520 4.640 -0.060 0.000 0.201 102 D C 1.962 178.121 176.300 -0.234 0.000 0.972 102 D CA 0.931 54.806 54.000 -0.207 0.000 0.835 102 D CB -0.130 40.580 40.800 -0.150 0.000 0.966 102 D HN 0.309 nan 8.370 nan 0.000 0.476 103 I N 0.926 121.317 120.570 -0.298 0.000 2.118 103 I HA -0.300 3.834 4.170 -0.060 0.000 0.241 103 I C 2.261 178.172 176.117 -0.344 0.000 1.070 103 I CA 1.256 62.329 61.300 -0.378 0.000 1.327 103 I CB -0.400 37.248 38.000 -0.587 0.000 1.034 103 I HN 0.001 nan 8.210 nan 0.000 0.405 104 T N 0.320 114.689 114.554 -0.310 0.000 2.708 104 T HA -0.236 4.077 4.350 -0.060 0.000 0.266 104 T C 1.930 176.537 174.700 -0.154 0.000 1.037 104 T CA 1.429 63.444 62.100 -0.141 0.000 1.146 104 T CB -0.228 68.576 68.868 -0.106 0.000 0.865 104 T HN 0.296 nan 8.240 nan 0.000 0.435 105 K N 0.375 120.652 120.400 -0.204 0.000 2.044 105 K HA -0.124 4.160 4.320 -0.060 0.000 0.210 105 K C 2.227 178.719 176.600 -0.180 0.000 1.049 105 K CA 1.403 57.603 56.287 -0.145 0.000 0.927 105 K CB -0.300 32.129 32.500 -0.118 0.000 0.713 105 K HN 0.177 nan 8.250 nan 0.000 0.443 106 I N 1.155 121.595 120.570 -0.216 0.000 2.439 106 I HA -0.159 3.975 4.170 -0.060 0.000 0.251 106 I C 1.874 177.749 176.117 -0.405 0.000 1.139 106 I CA 0.863 61.995 61.300 -0.281 0.000 1.438 106 I CB 0.009 37.914 38.000 -0.158 0.000 1.085 106 I HN 0.197 nan 8.210 nan 0.000 0.427 107 I N -0.467 119.886 120.570 -0.363 0.000 2.252 107 I HA -0.303 3.831 4.170 -0.060 0.000 0.245 107 I C 2.250 178.165 176.117 -0.336 0.000 1.102 107 I CA 1.264 62.288 61.300 -0.460 0.000 1.385 107 I CB -0.323 37.267 38.000 -0.683 0.000 1.064 107 I HN 0.148 nan 8.210 nan 0.000 0.414 108 L N 0.119 121.200 121.223 -0.237 0.000 2.083 108 L HA -0.196 4.108 4.340 -0.060 0.000 0.209 108 L C 2.469 179.215 176.870 -0.207 0.000 1.083 108 L CA 1.362 56.114 54.840 -0.147 0.000 0.752 108 L CB -0.659 41.374 42.059 -0.044 0.000 0.899 108 L HN 0.279 nan 8.230 nan 0.000 0.433 109 E N -0.170 119.842 120.200 -0.313 0.000 2.077 109 E HA -0.257 4.057 4.350 -0.060 0.000 0.193 109 E C 2.036 178.273 176.600 -0.605 0.000 0.989 109 E CA 1.399 57.538 56.400 -0.436 0.000 0.800 109 E CB -0.189 29.197 29.700 -0.524 0.000 0.746 109 E HN 0.381 nan 8.360 nan 0.000 0.452 110 F N 1.662 121.064 119.950 -0.913 0.000 2.095 110 F HA -0.207 4.283 4.527 -0.061 0.000 0.298 110 F C 2.030 177.680 175.800 -0.250 0.000 1.104 110 F CA 1.405 59.053 58.000 -0.586 0.000 1.232 110 F CB -0.239 38.517 39.000 -0.407 0.000 0.987 110 F HN -0.107 nan 8.300 nan 0.000 0.475 111 I N 0.161 120.482 120.570 -0.416 0.000 2.208 111 I HA -0.332 3.802 4.170 -0.060 0.000 0.245 111 I C 2.347 178.293 176.117 -0.285 0.000 1.097 111 I CA 1.318 62.389 61.300 -0.381 0.000 1.363 111 I CB -0.590 37.325 38.000 -0.142 0.000 1.051 111 I HN 0.196 nan 8.210 nan 0.000 0.413 112 L N 0.384 121.471 121.223 -0.228 0.000 2.265 112 L HA -0.186 4.118 4.340 -0.060 0.000 0.215 112 L C 2.542 179.296 176.870 -0.193 0.000 1.117 112 L CA 1.476 56.209 54.840 -0.178 0.000 0.782 112 L CB -0.550 41.394 42.059 -0.190 0.000 0.914 112 L HN 0.375 nan 8.230 nan 0.000 0.441 113 S N -0.932 114.622 115.700 -0.244 0.000 2.558 113 S HA 0.116 4.550 4.470 -0.060 0.000 0.217 113 S C 0.775 175.247 174.600 -0.214 0.000 0.975 113 S CA -0.321 57.778 58.200 -0.168 0.000 0.912 113 S CB -0.388 62.779 63.200 -0.055 0.000 0.776 113 S HN 0.219 nan 8.310 nan 0.000 0.526 114 I N 3.047 123.431 120.570 -0.310 0.000 2.496 114 I HA 0.138 4.272 4.170 -0.060 0.000 0.285 114 I C 0.275 176.282 176.117 -0.183 0.000 1.080 114 I CA -0.451 60.648 61.300 -0.335 0.000 1.404 114 I CB 0.539 38.290 38.000 -0.415 0.000 1.403 114 I HN 0.144 nan 8.210 nan 0.000 0.539 115 D N 9.901 130.174 120.400 -0.211 0.000 2.450 115 D HA 0.015 4.619 4.640 -0.060 0.000 0.247 115 D C -1.407 174.826 176.300 -0.112 0.000 1.162 115 D CA -1.775 52.154 54.000 -0.119 0.000 0.879 115 D CB 1.303 42.057 40.800 -0.077 0.000 1.163 115 D HN 0.269 nan 8.370 nan 0.000 0.472 116 P HA -0.140 nan 4.420 nan 0.000 0.221 116 P C 0.779 178.162 177.300 0.139 0.000 1.145 116 P CA 0.692 63.907 63.100 0.192 0.000 0.795 116 P CB 0.354 32.151 31.700 0.162 0.000 0.775 117 N N -0.812 117.914 118.700 0.044 0.000 2.381 117 N HA -0.175 4.529 4.740 -0.060 0.000 0.182 117 N C 1.760 177.218 175.510 -0.087 0.000 1.025 117 N CA 0.641 53.744 53.050 0.089 0.000 0.888 117 N CB -0.688 37.950 38.487 0.252 0.000 0.965 117 N HN 0.231 nan 8.380 nan 0.000 0.438 118 Y N 1.163 120.999 120.300 -0.773 0.000 2.151 118 Y HA -0.266 4.248 4.550 -0.059 0.000 0.284 118 Y C 1.444 177.060 175.900 -0.473 0.000 1.166 118 Y CA 1.622 59.097 58.100 -1.043 0.000 1.163 118 Y CB -0.522 37.145 38.460 -1.322 0.000 0.974 118 Y HN 0.018 nan 8.280 nan 0.000 0.511 119 Y N -0.553 119.611 120.300 -0.227 0.000 2.516 119 Y HA 0.014 4.529 4.550 -0.058 0.000 0.291 119 Y C 1.870 177.715 175.900 -0.091 0.000 1.131 119 Y CA 0.675 58.646 58.100 -0.214 0.000 1.281 119 Y CB -0.230 38.192 38.460 -0.064 0.000 1.013 119 Y HN 0.120 nan 8.280 nan 0.000 0.554 120 L N 0.230 121.528 121.223 0.124 0.000 2.567 120 L HA -0.022 4.282 4.340 -0.060 0.000 0.225 120 L C 2.167 179.140 176.870 0.171 0.000 1.119 120 L CA 0.310 55.290 54.840 0.235 0.000 0.871 120 L CB -0.289 41.939 42.059 0.281 0.000 1.036 120 L HN 0.317 nan 8.230 nan 0.000 0.459 121 Q N 1.254 121.097 119.800 0.072 0.000 2.172 121 Q HA -0.117 4.187 4.340 -0.060 0.000 0.200 121 Q C 0.905 176.904 176.000 -0.002 0.000 0.964 121 Q CA 1.052 56.891 55.803 0.060 0.000 0.855 121 Q CB 0.174 28.976 28.738 0.106 0.000 0.918 121 Q HN 0.218 nan 8.270 nan 0.000 0.444 122 K N 0.812 121.197 120.400 -0.024 0.000 2.790 122 K HA 0.344 4.628 4.320 -0.060 0.000 0.253 122 K C -2.020 174.626 176.600 0.077 0.000 1.082 122 K CA -0.297 55.959 56.287 -0.052 0.000 1.067 122 K CB 1.947 34.295 32.500 -0.253 0.000 1.284 122 K HN -0.001 nan 8.250 nan 0.000 0.529 123 V N 3.606 123.649 119.914 0.215 0.000 2.398 123 V HA 0.325 4.408 4.120 -0.060 0.000 0.286 123 V C -0.031 176.230 176.094 0.279 0.000 1.026 123 V CA -0.884 61.563 62.300 0.245 0.000 0.868 123 V CB 1.500 33.502 31.823 0.298 0.000 0.982 123 V HN 0.552 nan 8.190 nan 0.000 0.443 124 K N 6.389 126.917 120.400 0.214 0.000 2.383 124 K HA 0.279 4.562 4.320 -0.060 0.000 0.286 124 K C -2.476 174.111 176.600 -0.022 0.000 1.051 124 K CA -1.323 54.969 56.287 0.009 0.000 0.974 124 K CB 0.856 33.372 32.500 0.027 0.000 0.968 124 K HN 0.366 nan 8.250 nan 0.000 0.475 125 P HA 0.014 nan 4.420 nan 0.000 0.272 125 P C -0.440 176.838 177.300 -0.037 0.000 1.223 125 P CA -0.090 62.987 63.100 -0.039 0.000 0.784 125 P CB 1.017 32.671 31.700 -0.077 0.000 0.923 126 A N 2.301 125.115 122.820 -0.012 0.000 2.172 126 A HA 0.137 4.421 4.320 -0.060 0.000 0.216 126 A C 1.291 178.865 177.584 -0.017 0.000 1.154 126 A CA 1.396 53.425 52.037 -0.012 0.000 0.701 126 A CB -1.197 17.803 19.000 -0.000 0.000 0.789 126 A HN 0.628 nan 8.150 nan 0.000 0.465 172 Q N 3.333 122.780 119.800 -0.589 0.000 2.247 172 Q HA 0.082 4.386 4.340 -0.060 0.000 0.288 172 Q C 0.683 176.573 176.000 -0.182 0.000 1.079 172 Q CA 0.615 56.169 55.803 -0.415 0.000 0.932 172 Q CB 1.070 29.536 28.738 -0.454 0.000 1.133 172 Q HN 0.582 nan 8.270 nan 0.000 0.377 173 Q N 1.450 121.195 119.800 -0.091 0.000 2.212 173 Q HA -0.076 4.228 4.340 -0.060 0.000 0.199 173 Q C 0.020 175.960 176.000 -0.100 0.000 0.950 173 Q CA 0.751 56.515 55.803 -0.064 0.000 0.863 173 Q CB 0.505 29.241 28.738 -0.004 0.000 0.944 173 Q HN 0.606 nan 8.270 nan 0.000 0.465 174 D N 0.569 120.929 120.400 -0.066 0.000 2.738 174 D HA 0.128 4.732 4.640 -0.060 0.000 0.246 174 D C -0.780 175.514 176.300 -0.009 0.000 1.270 174 D CA -0.040 53.963 54.000 0.006 0.000 0.833 174 D CB 0.306 41.157 40.800 0.086 0.000 1.040 174 D HN 0.033 nan 8.370 nan 0.000 0.487 175 L N 1.052 122.158 121.223 -0.195 0.000 2.289 175 L HA 0.323 4.627 4.340 -0.060 0.000 0.285 175 L C -1.243 175.411 176.870 -0.360 0.000 1.049 175 L CA -0.471 54.266 54.840 -0.172 0.000 0.804 175 L CB 0.539 42.489 42.059 -0.181 0.000 1.195 175 L HN -0.093 nan 8.230 nan 0.000 0.428 176 Y N 4.123 124.381 120.300 -0.068 0.000 2.499 176 Y HA 0.564 5.079 4.550 -0.058 0.000 0.347 176 Y C -0.331 175.505 175.900 -0.107 0.000 0.987 176 Y CA -0.761 57.299 58.100 -0.067 0.000 1.044 176 Y CB 1.747 40.174 38.460 -0.054 0.000 1.245 176 Y HN 0.398 nan 8.280 nan 0.000 0.461 177 L N 2.328 123.564 121.223 0.021 0.000 2.421 177 L HA 0.684 4.988 4.340 -0.060 0.000 0.263 177 L C -0.053 176.655 176.870 -0.270 0.000 1.122 177 L CA -0.575 54.149 54.840 -0.193 0.000 0.804 177 L CB 1.219 43.144 42.059 -0.225 0.000 1.150 177 L HN 0.707 nan 8.230 nan 0.000 0.457 178 S N 0.351 115.729 115.700 -0.536 0.000 2.540 178 S HA 0.807 5.241 4.470 -0.060 0.000 0.275 178 S C -1.055 173.152 174.600 -0.655 0.000 1.123 178 S CA -0.733 57.229 58.200 -0.397 0.000 0.907 178 S CB 1.443 64.552 63.200 -0.152 0.000 1.081 178 S HN 0.344 nan 8.310 nan 0.000 0.476 179 F N 0.440 120.417 119.950 0.045 0.000 2.664 179 F HA 0.830 5.320 4.527 -0.062 0.000 0.329 179 F C 0.468 176.307 175.800 0.064 0.000 1.090 179 F CA -0.633 57.395 58.000 0.047 0.000 0.978 179 F CB 2.189 41.211 39.000 0.038 0.000 1.378 179 F HN 0.835 nan 8.300 nan 0.000 0.495 180 T N -1.587 113.133 114.554 0.277 0.000 2.906 180 T HA 0.788 5.102 4.350 -0.060 0.000 0.295 180 T C -0.852 173.955 174.700 0.178 0.000 1.075 180 T CA -0.877 61.342 62.100 0.199 0.000 1.005 180 T CB 1.440 70.397 68.868 0.147 0.000 1.136 180 T HN 1.197 nan 8.240 nan 0.000 0.498 181 C N -0.684 118.709 119.300 0.155 0.000 3.332 181 C HA 0.904 5.328 4.460 -0.060 0.000 0.329 181 C C -3.033 172.037 174.990 0.132 0.000 1.434 181 C CA -1.961 57.139 59.018 0.137 0.000 1.314 181 C CB 0.465 28.281 27.740 0.126 0.000 1.664 181 C HN 0.763 nan 8.230 nan 0.000 0.457 182 P HA 0.380 nan 4.420 nan 0.000 0.272 182 P C 0.442 177.816 177.300 0.124 0.000 1.223 182 P CA -0.144 63.028 63.100 0.119 0.000 0.784 182 P CB 0.524 32.296 31.700 0.120 0.000 0.923 183 R N 0.510 121.078 120.500 0.114 0.000 2.090 183 R HA -0.079 4.225 4.340 -0.060 0.000 0.228 183 R C 0.605 176.968 176.300 0.106 0.000 1.110 183 R CA 1.017 57.182 56.100 0.107 0.000 0.973 183 R CB -0.134 30.225 30.300 0.099 0.000 0.869 183 R HN 0.484 nan 8.270 nan 0.000 0.440 184 E N 1.978 122.250 120.200 0.120 0.000 1.924 184 E HA 0.119 4.433 4.350 -0.060 0.000 0.261 184 E C -0.592 176.168 176.600 0.267 0.000 1.088 184 E CA -0.201 56.298 56.400 0.164 0.000 0.909 184 E CB -0.089 29.687 29.700 0.127 0.000 1.112 184 E HN 0.243 nan 8.360 nan 0.000 0.425 185 I N -0.010 120.688 120.570 0.213 0.000 2.910 185 I HA 0.489 4.622 4.170 -0.060 0.000 0.310 185 I C -0.444 175.642 176.117 -0.051 0.000 1.043 185 I CA -1.812 59.607 61.300 0.197 0.000 1.053 185 I CB 1.105 39.193 38.000 0.146 0.000 1.242 185 I HN 0.183 nan 8.210 nan 0.000 0.452 186 L N 2.715 123.792 121.223 -0.244 0.000 2.540 186 L HA 0.238 4.542 4.340 -0.060 0.000 0.276 186 L C -0.275 176.475 176.870 -0.201 0.000 1.212 186 L CA 1.452 55.949 54.840 -0.573 0.000 0.893 186 L CB 0.323 42.198 42.059 -0.307 0.000 1.138 186 L HN 0.770 nan 8.230 nan 0.000 0.491 187 T N 5.707 120.166 114.554 -0.158 0.000 2.812 187 T HA 0.500 4.814 4.350 -0.060 0.000 0.282 187 T C -0.504 174.252 174.700 0.093 0.000 0.990 187 T CA -0.760 61.361 62.100 0.035 0.000 0.960 187 T CB 1.095 70.011 68.868 0.080 0.000 0.948 187 T HN 0.532 nan 8.240 nan 0.000 0.438 188 K N 2.535 122.991 120.400 0.094 0.000 2.267 188 K HA 0.762 5.046 4.320 -0.060 0.000 0.246 188 K C -0.918 175.737 176.600 0.092 0.000 0.954 188 K CA -0.823 55.505 56.287 0.070 0.000 0.824 188 K CB 2.218 34.781 32.500 0.104 0.000 1.167 188 K HN 0.461 nan 8.250 nan 0.000 0.431 189 I N 1.332 121.921 120.570 0.032 0.000 2.569 189 I HA 0.366 4.500 4.170 -0.060 0.000 0.290 189 I C -1.039 175.104 176.117 0.044 0.000 1.088 189 I CA -0.833 60.490 61.300 0.038 0.000 1.047 189 I CB 1.991 39.986 38.000 -0.009 0.000 1.237 189 I HN 0.571 nan 8.210 nan 0.000 0.421 190 C N 6.270 125.621 119.300 0.085 0.000 2.609 190 C HA 0.863 5.287 4.460 -0.060 0.000 0.313 190 C C -0.701 174.354 174.990 0.109 0.000 1.175 190 C CA -0.622 58.496 59.018 0.167 0.000 1.434 190 C CB 1.355 29.293 27.740 0.330 0.000 2.005 190 C HN 0.648 nan 8.230 nan 0.000 0.471 191 L N 0.130 121.408 121.223 0.092 0.000 2.622 191 L HA 0.786 5.090 4.340 -0.060 0.000 0.258 191 L C -1.328 175.606 176.870 0.107 0.000 0.996 191 L CA -0.550 54.281 54.840 -0.016 0.000 0.858 191 L CB 1.258 43.055 42.059 -0.437 0.000 1.449 191 L HN 0.534 nan 8.230 nan 0.000 0.411 192 F N 1.344 121.296 119.950 0.004 0.000 2.403 192 F HA 0.670 5.162 4.527 -0.058 0.000 0.355 192 F C 0.289 176.073 175.800 -0.026 0.000 1.119 192 F CA -0.176 57.871 58.000 0.079 0.000 1.007 192 F CB 1.554 40.683 39.000 0.214 0.000 1.194 192 F HN 0.822 nan 8.300 nan 0.000 0.443 193 T N 3.404 117.886 114.554 -0.120 0.000 2.780 193 T HA 0.541 4.855 4.350 -0.060 0.000 0.294 193 T C -0.465 174.339 174.700 0.172 0.000 0.949 193 T CA -0.529 61.602 62.100 0.051 0.000 1.074 193 T CB 1.154 70.092 68.868 0.116 0.000 0.910 193 T HN 0.815 nan 8.240 nan 0.000 0.501 194 R N 3.884 124.564 120.500 0.300 0.000 2.572 194 R HA 0.417 4.720 4.340 -0.060 0.000 0.273 194 R C -2.989 173.515 176.300 0.340 0.000 1.168 194 R CA -1.277 55.018 56.100 0.326 0.000 1.021 194 R CB 1.683 32.261 30.300 0.462 0.000 1.249 194 R HN 0.528 nan 8.270 nan 0.000 0.423 195 P HA 0.434 nan 4.420 nan 0.000 0.274 195 P C -1.316 176.083 177.300 0.164 0.000 1.237 195 P CA -0.381 62.837 63.100 0.198 0.000 0.793 195 P CB 1.779 33.517 31.700 0.063 0.000 0.977 196 A N 0.651 123.512 122.820 0.069 0.000 2.609 196 A HA 0.470 4.754 4.320 -0.060 0.000 0.291 196 A C 1.112 178.608 177.584 -0.148 0.000 1.096 196 A CA 0.059 51.996 52.037 -0.166 0.000 0.684 196 A CB 0.480 19.119 19.000 -0.603 0.000 1.282 196 A HN 0.468 nan 8.150 nan 0.000 0.412 197 S N -0.360 115.256 115.700 -0.141 0.000 2.399 197 S HA 0.056 4.490 4.470 -0.060 0.000 0.231 197 S C 0.607 175.162 174.600 -0.074 0.000 1.022 197 S CA 1.848 59.996 58.200 -0.088 0.000 0.983 197 S CB -0.489 62.673 63.200 -0.063 0.000 0.803 197 S HN 1.616 nan 8.310 nan 0.000 0.480 198 Q N -2.248 117.460 119.800 -0.152 0.000 2.633 198 Q HA 0.594 4.898 4.340 -0.060 0.000 0.289 198 Q C -0.955 174.884 176.000 -0.269 0.000 0.940 198 Q CA -0.928 54.830 55.803 -0.075 0.000 0.785 198 Q CB 0.236 28.996 28.738 0.038 0.000 1.467 198 Q HN 0.073 nan 8.270 nan 0.000 0.401 199 Y N -0.275 120.051 120.300 0.042 0.000 2.572 199 Y HA 0.454 4.968 4.550 -0.061 0.000 0.274 199 Y C 0.897 176.778 175.900 -0.032 0.000 1.135 199 Y CA -0.017 58.096 58.100 0.023 0.000 1.230 199 Y CB 1.168 39.651 38.460 0.037 0.000 1.293 199 Y HN 0.530 nan 8.280 nan 0.000 0.501 200 L N -1.691 119.537 121.223 0.009 0.000 2.878 200 L HA 0.273 4.577 4.340 -0.060 0.000 0.253 200 L C -1.000 175.591 176.870 -0.465 0.000 1.135 200 L CA 0.249 54.930 54.840 -0.265 0.000 0.943 200 L CB 0.786 42.555 42.059 -0.484 0.000 1.307 200 L HN -0.069 nan 8.230 nan 0.000 0.545 201 F N 0.943 120.877 119.950 -0.027 0.000 2.564 201 F HA 0.409 4.901 4.527 -0.058 0.000 0.361 201 F C -2.403 173.473 175.800 0.128 0.000 1.161 201 F CA -2.794 55.095 58.000 -0.185 0.000 1.198 201 F CB 0.518 39.208 39.000 -0.516 0.000 1.424 201 F HN -0.294 nan 8.300 nan 0.000 0.517 202 P HA -0.001 nan 4.420 nan 0.000 0.261 202 P C 0.103 177.607 177.300 0.340 0.000 1.183 202 P CA 0.957 64.242 63.100 0.307 0.000 0.761 202 P CB 0.406 32.256 31.700 0.250 0.000 0.785 203 D N 1.108 121.633 120.400 0.208 0.000 3.059 203 D HA -0.159 4.445 4.640 -0.060 0.000 0.220 203 D C 0.989 177.410 176.300 0.203 0.000 1.169 203 D CA 1.634 55.737 54.000 0.171 0.000 0.902 203 D CB -1.485 39.406 40.800 0.151 0.000 1.116 203 D HN 0.503 nan 8.370 nan 0.000 0.417 204 S N -1.090 114.750 115.700 0.232 0.000 2.474 204 S HA -0.131 4.303 4.470 -0.060 0.000 0.235 204 S C 1.928 176.561 174.600 0.055 0.000 0.997 204 S CA 1.194 59.504 58.200 0.183 0.000 0.949 204 S CB -0.077 63.189 63.200 0.109 0.000 0.766 204 S HN 0.409 nan 8.310 nan 0.000 0.517 205 S N 1.441 117.167 115.700 0.045 0.000 2.474 205 S HA 0.047 4.481 4.470 -0.060 0.000 0.235 205 S C 1.519 176.126 174.600 0.011 0.000 0.997 205 S CA 0.633 58.836 58.200 0.004 0.000 0.949 205 S CB -0.396 62.800 63.200 -0.007 0.000 0.766 205 S HN 0.436 nan 8.310 nan 0.000 0.517 206 K N 1.779 122.206 120.400 0.046 0.000 2.365 206 K HA 0.151 4.435 4.320 -0.060 0.000 0.199 206 K C 0.590 177.219 176.600 0.048 0.000 1.045 206 K CA 0.255 56.574 56.287 0.053 0.000 0.962 206 K CB -0.287 32.262 32.500 0.082 0.000 0.759 206 K HN 0.437 nan 8.250 nan 0.000 0.469 207 N N 0.067 118.780 118.700 0.021 0.000 2.420 207 N HA 0.013 4.717 4.740 -0.060 0.000 0.262 207 N C -0.013 175.452 175.510 -0.075 0.000 1.144 207 N CA 0.329 53.349 53.050 -0.051 0.000 0.952 207 N CB 0.994 39.293 38.487 -0.313 0.000 1.081 207 N HN -0.140 nan 8.380 nan 0.000 0.480 208 S N 2.958 118.635 115.700 -0.038 0.000 2.474 208 S HA -0.031 4.402 4.470 -0.060 0.000 0.235 208 S C 1.295 175.863 174.600 -0.054 0.000 0.997 208 S CA 0.704 58.884 58.200 -0.033 0.000 0.949 208 S CB 0.043 63.237 63.200 -0.011 0.000 0.766 208 S HN 0.548 nan 8.310 nan 0.000 0.517 209 K N 1.575 121.917 120.400 -0.097 0.000 2.418 209 K HA 0.128 4.412 4.320 -0.060 0.000 0.195 209 K C 0.678 177.211 176.600 -0.112 0.000 1.035 209 K CA 0.197 56.420 56.287 -0.107 0.000 1.003 209 K CB -0.128 32.293 32.500 -0.130 0.000 0.793 209 K HN 0.322 nan 8.250 nan 0.000 0.494 210 K N 1.705 122.024 120.400 -0.135 0.000 2.368 210 K HA -0.029 4.255 4.320 -0.060 0.000 0.282 210 K C -0.596 175.996 176.600 -0.014 0.000 1.035 210 K CA 0.014 56.240 56.287 -0.102 0.000 0.973 210 K CB 0.327 32.751 32.500 -0.126 0.000 0.957 210 K HN 0.101 nan 8.250 nan 0.000 0.474 211 H N 5.945 124.952 119.070 -0.105 0.000 2.641 211 H HA 0.238 4.757 4.556 -0.060 0.000 0.295 211 H C -0.869 174.391 175.328 -0.113 0.000 1.070 211 H CA -0.718 55.269 56.048 -0.102 0.000 1.257 211 H CB 0.416 30.117 29.762 -0.103 0.000 1.393 211 H HN 0.498 nan 8.280 nan 0.000 0.464 212 I N 6.982 127.320 120.570 -0.387 0.000 2.312 212 I HA 0.100 4.234 4.170 -0.060 0.000 0.290 212 I C 0.046 175.883 176.117 -0.466 0.000 1.008 212 I CA -0.422 60.673 61.300 -0.341 0.000 1.226 212 I CB 1.268 39.159 38.000 -0.181 0.000 1.371 212 I HN 0.392 nan 8.210 nan 0.000 0.468 213 L N 6.498 127.456 121.223 -0.442 0.000 2.380 213 L HA 0.187 4.491 4.340 -0.060 0.000 0.273 213 L C 0.481 177.232 176.870 -0.197 0.000 1.138 213 L CA -0.509 54.118 54.840 -0.354 0.000 0.832 213 L CB 0.311 42.151 42.059 -0.365 0.000 1.124 213 L HN 0.687 nan 8.230 nan 0.000 0.454 214 N N 1.599 120.211 118.700 -0.146 0.000 2.317 214 N HA 0.081 4.785 4.740 -0.060 0.000 0.245 214 N C 1.063 176.540 175.510 -0.055 0.000 1.294 214 N CA 0.018 53.015 53.050 -0.087 0.000 0.924 214 N CB 0.386 38.829 38.487 -0.073 0.000 1.186 214 N HN 0.572 nan 8.380 nan 0.000 0.495 215 G N -0.855 107.927 108.800 -0.030 0.000 2.422 215 G HA2 -0.232 3.692 3.960 -0.060 0.000 0.218 215 G HA3 -0.232 3.692 3.960 -0.060 0.000 0.218 215 G C 1.163 176.050 174.900 -0.022 0.000 1.146 215 G CA 0.386 45.483 45.100 -0.005 0.000 0.769 215 G HN 0.609 nan 8.290 nan 0.000 0.547 216 E N 0.826 120.997 120.200 -0.047 0.000 2.051 216 E HA -0.099 4.215 4.350 -0.060 0.000 0.192 216 E C 2.460 179.018 176.600 -0.071 0.000 0.991 216 E CA 0.962 57.316 56.400 -0.077 0.000 0.799 216 E CB -0.283 29.372 29.700 -0.076 0.000 0.748 216 E HN 0.594 nan 8.360 nan 0.000 0.449 217 E N 0.568 120.739 120.200 -0.047 0.000 2.085 217 E HA -0.154 4.159 4.350 -0.060 0.000 0.194 217 E C 1.202 177.815 176.600 0.021 0.000 0.994 217 E CA 0.150 56.537 56.400 -0.022 0.000 0.801 217 E CB -0.106 29.566 29.700 -0.047 0.000 0.743 217 E HN 0.002 nan 8.360 nan 0.000 0.453 221 W N 1.401 122.720 121.300 0.033 0.000 2.378 221 W HA -0.105 4.517 4.660 -0.062 0.000 0.313 221 W C 1.363 177.903 176.519 0.035 0.000 1.197 221 W CA 1.671 58.993 57.345 -0.039 0.000 1.304 221 W CB -0.216 29.133 29.460 -0.185 0.000 1.148 221 W HN 0.195 nan 8.180 nan 0.000 0.494 222 W N 0.275 121.801 121.300 0.375 0.000 2.388 222 W HA -0.039 4.587 4.660 -0.057 0.000 0.294 222 W C 2.607 179.209 176.519 0.139 0.000 1.212 222 W CA 1.293 58.760 57.345 0.204 0.000 1.271 222 W CB -0.899 28.713 29.460 0.254 0.000 1.126 222 W HN 0.009 nan 8.180 nan 0.000 0.535 223 G N 0.117 109.155 108.800 0.397 0.000 2.446 223 G HA2 -0.358 3.566 3.960 -0.060 0.000 0.217 223 G HA3 -0.358 3.566 3.960 -0.060 0.000 0.217 223 G C 1.302 176.320 174.900 0.198 0.000 1.168 223 G CA 1.035 46.291 45.100 0.259 0.000 0.771 223 G HN 0.298 nan 8.290 nan 0.000 0.551 224 F N 1.244 121.233 119.950 0.065 0.000 2.102 224 F HA -0.050 4.440 4.527 -0.061 0.000 0.298 224 F C 2.554 178.335 175.800 -0.033 0.000 1.105 224 F CA 1.415 59.408 58.000 -0.012 0.000 1.239 224 F CB -0.107 38.843 39.000 -0.084 0.000 0.991 224 F HN 0.099 nan 8.300 nan 0.000 0.474 225 I N -0.253 120.430 120.570 0.189 0.000 2.127 225 I HA -0.336 3.798 4.170 -0.060 0.000 0.241 225 I C 2.178 178.346 176.117 0.085 0.000 1.075 225 I CA 1.088 62.429 61.300 0.069 0.000 1.334 225 I CB -0.577 37.384 38.000 -0.065 0.000 1.040 225 I HN 0.177 nan 8.210 nan 0.000 0.405 226 L N 0.351 121.691 121.223 0.194 0.000 2.093 226 L HA -0.227 4.077 4.340 -0.060 0.000 0.208 226 L C 2.118 179.087 176.870 0.165 0.000 1.085 226 L CA 1.788 56.741 54.840 0.189 0.000 0.755 226 L CB -0.918 41.330 42.059 0.316 0.000 0.904 226 L HN 0.223 nan 8.230 nan 0.000 0.435 227 D N -0.802 119.749 120.400 0.251 0.000 2.123 227 D HA -0.188 4.416 4.640 -0.060 0.000 0.196 227 D C 2.253 178.550 176.300 -0.005 0.000 0.992 227 D CA 1.057 55.195 54.000 0.230 0.000 0.833 227 D CB 0.178 41.027 40.800 0.083 0.000 0.954 227 D HN -0.008 nan 8.370 nan 0.000 0.455 228 R N -0.074 120.340 120.500 -0.144 0.000 2.075 228 R HA 0.009 4.313 4.340 -0.060 0.000 0.232 228 R C 2.558 178.835 176.300 -0.039 0.000 1.126 228 R CA 0.375 56.388 56.100 -0.144 0.000 0.963 228 R CB -1.056 29.123 30.300 -0.202 0.000 0.858 228 R HN 0.356 nan 8.270 nan 0.000 0.435 229 L N 0.503 121.721 121.223 -0.008 0.000 2.042 229 L HA -0.188 4.116 4.340 -0.060 0.000 0.210 229 L C 2.422 179.366 176.870 0.124 0.000 1.076 229 L CA 1.188 56.065 54.840 0.061 0.000 0.749 229 L CB -0.560 41.556 42.059 0.096 0.000 0.893 229 L HN 0.103 nan 8.230 nan 0.000 0.432 230 L N -0.546 120.648 121.223 -0.048 0.000 2.017 230 L HA -0.226 4.078 4.340 -0.060 0.000 0.208 230 L C 2.448 179.305 176.870 -0.021 0.000 1.073 230 L CA 1.418 56.127 54.840 -0.218 0.000 0.745 230 L CB -0.328 41.265 42.059 -0.777 0.000 0.894 230 L HN 0.162 nan 8.230 nan 0.000 0.432 231 I N -0.635 119.954 120.570 0.031 0.000 2.252 231 I HA -0.236 3.897 4.170 -0.060 0.000 0.245 231 I C 2.273 178.428 176.117 0.064 0.000 1.102 231 I CA 1.330 62.682 61.300 0.088 0.000 1.385 231 I CB -0.136 37.902 38.000 0.064 0.000 1.064 231 I HN 0.248 nan 8.210 nan 0.000 0.414 232 E N -0.724 119.501 120.200 0.043 0.000 2.230 232 E HA -0.053 4.260 4.350 -0.060 0.000 0.192 232 E C 1.639 178.250 176.600 0.019 0.000 0.987 232 E CA 0.824 57.243 56.400 0.032 0.000 0.841 232 E CB 0.204 29.917 29.700 0.021 0.000 0.783 232 E HN 0.505 nan 8.360 nan 0.000 0.481 233 C N -0.640 118.674 119.300 0.022 0.000 3.724 233 C HA 0.343 4.767 4.460 -0.060 0.000 0.327 233 C C 0.101 174.919 174.990 -0.285 0.000 1.490 233 C CA -0.651 58.298 59.018 -0.115 0.000 1.825 233 C CB -0.252 27.383 27.740 -0.175 0.000 2.613 233 C HN 0.093 nan 8.230 nan 0.000 0.692 234 F N 1.236 121.141 119.950 -0.074 0.000 2.538 234 F HA 0.450 4.940 4.527 -0.062 0.000 0.325 234 F C 0.526 176.317 175.800 -0.016 0.000 1.066 234 F CA -0.500 57.455 58.000 -0.075 0.000 0.946 234 F CB 0.855 39.739 39.000 -0.194 0.000 1.199 234 F HN -0.012 nan 8.300 nan 0.000 0.473 235 Q N 0.615 120.545 119.800 0.216 0.000 2.417 235 Q HA 0.064 4.367 4.340 -0.060 0.000 0.241 235 Q C 0.444 176.575 176.000 0.218 0.000 1.008 235 Q CA -0.285 55.623 55.803 0.175 0.000 0.901 235 Q CB 0.495 29.332 28.738 0.165 0.000 1.259 235 Q HN 0.485 nan 8.270 nan 0.000 0.489 236 N N 1.109 119.920 118.700 0.184 0.000 2.573 236 N HA -0.111 4.592 4.740 -0.060 0.000 0.187 236 N C -0.111 175.502 175.510 0.173 0.000 1.107 236 N CA 0.622 53.793 53.050 0.201 0.000 0.918 236 N CB 0.094 38.639 38.487 0.096 0.000 0.966 236 N HN 0.470 nan 8.380 nan 0.000 0.448 237 D N -2.035 118.459 120.400 0.157 0.000 2.395 237 D HA 0.052 4.656 4.640 -0.060 0.000 0.226 237 D C -0.282 176.099 176.300 0.135 0.000 1.146 237 D CA -0.142 53.932 54.000 0.122 0.000 0.830 237 D CB -0.682 40.173 40.800 0.092 0.000 0.958 237 D HN -0.187 nan 8.370 nan 0.000 0.501 238 T N 0.696 115.355 114.554 0.175 0.000 2.889 238 T HA 0.153 4.467 4.350 -0.060 0.000 0.291 238 T C 0.201 174.884 174.700 -0.028 0.000 0.995 238 T CA -0.478 61.642 62.100 0.033 0.000 1.092 238 T CB 1.575 70.366 68.868 -0.128 0.000 0.954 238 T HN 0.066 nan 8.240 nan 0.000 0.506 239 Q N 1.201 120.930 119.800 -0.119 0.000 2.313 239 Q HA 0.487 4.791 4.340 -0.060 0.000 0.266 239 Q C -0.607 175.187 176.000 -0.344 0.000 0.989 239 Q CA -0.336 55.371 55.803 -0.159 0.000 0.890 239 Q CB 0.801 29.455 28.738 -0.140 0.000 1.200 239 Q HN 0.761 nan 8.270 nan 0.000 0.396 240 A N 4.056 126.656 122.820 -0.367 0.000 2.385 240 A HA 0.567 4.850 4.320 -0.060 0.000 0.290 240 A C -1.167 176.193 177.584 -0.373 0.000 1.094 240 A CA -0.812 50.778 52.037 -0.746 0.000 0.729 240 A CB 1.055 19.201 19.000 -1.424 0.000 1.194 240 A HN 0.472 nan 8.150 nan 0.000 0.442 241 K N 1.433 121.715 120.400 -0.197 0.000 2.422 241 K HA 0.708 4.992 4.320 -0.060 0.000 0.251 241 K C -1.793 174.931 176.600 0.207 0.000 0.933 241 K CA -0.659 55.649 56.287 0.035 0.000 0.798 241 K CB 2.500 34.929 32.500 -0.117 0.000 1.238 241 K HN 0.617 nan 8.250 nan 0.000 0.428 242 L N 2.309 123.642 121.223 0.184 0.000 2.436 242 L HA 0.574 4.878 4.340 -0.060 0.000 0.268 242 L C -1.162 175.680 176.870 -0.047 0.000 0.974 242 L CA -0.317 54.584 54.840 0.102 0.000 0.826 242 L CB 1.650 43.788 42.059 0.132 0.000 1.291 242 L HN 0.734 nan 8.230 nan 0.000 0.406 243 R N 4.250 124.660 120.500 -0.149 0.000 2.771 243 R HA 0.777 5.081 4.340 -0.060 0.000 0.274 243 R C -1.680 174.487 176.300 -0.221 0.000 0.987 243 R CA -0.858 55.107 56.100 -0.225 0.000 0.908 243 R CB 1.610 31.661 30.300 -0.415 0.000 1.213 243 R HN 0.584 nan 8.270 nan 0.000 0.468 244 I N 2.319 122.786 120.570 -0.172 0.000 2.428 244 I HA 0.322 4.455 4.170 -0.060 0.000 0.279 244 I C -2.228 173.832 176.117 -0.094 0.000 1.040 244 I CA -2.602 58.618 61.300 -0.133 0.000 1.171 244 I CB 1.817 39.764 38.000 -0.089 0.000 1.312 244 I HN 0.383 nan 8.210 nan 0.000 0.470 245 P HA -0.027 nan 4.420 nan 0.000 0.261 245 P C 1.025 178.364 177.300 0.065 0.000 1.173 245 P CA 1.061 64.200 63.100 0.065 0.000 0.760 245 P CB 0.559 32.388 31.700 0.214 0.000 0.783 246 G N 1.709 110.565 108.800 0.092 0.000 2.199 246 G HA2 -0.240 3.683 3.960 -0.060 0.000 0.254 246 G HA3 -0.240 3.683 3.960 -0.060 0.000 0.254 246 G C 0.061 174.987 174.900 0.043 0.000 0.982 246 G CA -0.199 44.943 45.100 0.069 0.000 0.632 246 G HN 0.557 nan 8.290 nan 0.000 0.529 247 E N 0.718 120.932 120.200 0.023 0.000 2.214 247 E HA 0.356 4.670 4.350 -0.060 0.000 0.274 247 E C -0.665 175.942 176.600 0.011 0.000 0.977 247 E CA -0.811 55.595 56.400 0.011 0.000 0.827 247 E CB 1.159 30.855 29.700 -0.007 0.000 1.130 247 E HN 0.226 nan 8.360 nan 0.000 0.394 248 D N 3.055 123.463 120.400 0.014 0.000 2.455 248 D HA -0.014 4.590 4.640 -0.060 0.000 0.241 248 D C -1.456 174.847 176.300 0.005 0.000 1.138 248 D CA -1.466 52.543 54.000 0.015 0.000 0.877 248 D CB 1.109 41.919 40.800 0.017 0.000 1.187 248 D HN 0.153 nan 8.370 nan 0.000 0.451 249 P HA -0.151 nan 4.420 nan 0.000 0.221 249 P C 0.999 178.302 177.300 0.005 0.000 1.145 249 P CA 0.929 64.029 63.100 -0.001 0.000 0.795 249 P CB 0.099 31.800 31.700 0.002 0.000 0.775 250 A N 1.981 124.806 122.820 0.008 0.000 1.883 250 A HA -0.225 4.058 4.320 -0.060 0.000 0.217 250 A C 2.360 179.952 177.584 0.012 0.000 1.186 250 A CA 1.958 54.001 52.037 0.010 0.000 0.624 250 A CB -0.981 18.025 19.000 0.010 0.000 0.822 250 A HN 0.191 nan 8.150 nan 0.000 0.444 251 R N -0.188 120.319 120.500 0.011 0.000 2.115 251 R HA -0.015 4.289 4.340 -0.060 0.000 0.226 251 R C 1.814 178.129 176.300 0.026 0.000 1.100 251 R CA 1.533 57.642 56.100 0.014 0.000 0.980 251 R CB -1.610 28.692 30.300 0.005 0.000 0.875 251 R HN 0.338 nan 8.270 nan 0.000 0.445 252 V N 2.143 122.067 119.914 0.018 0.000 2.287 252 V HA -0.231 3.852 4.120 -0.060 0.000 0.248 252 V C 2.858 178.982 176.094 0.050 0.000 1.053 252 V CA 2.289 64.609 62.300 0.033 0.000 1.027 252 V CB -0.791 31.034 31.823 0.003 0.000 0.646 252 V HN 0.321 nan 8.190 nan 0.000 0.447 253 R N -0.087 120.427 120.500 0.023 0.000 2.127 253 R HA -0.184 4.120 4.340 -0.060 0.000 0.238 253 R C 2.567 178.868 176.300 0.002 0.000 1.134 253 R CA 1.720 57.826 56.100 0.009 0.000 0.975 253 R CB -0.398 29.907 30.300 0.007 0.000 0.865 253 R HN 0.485 nan 8.270 nan 0.000 0.447 254 S N -0.354 115.361 115.700 0.024 0.000 2.354 254 S HA -0.237 4.197 4.470 -0.060 0.000 0.219 254 S C 1.631 176.255 174.600 0.039 0.000 1.035 254 S CA 1.501 59.718 58.200 0.028 0.000 1.037 254 S CB -0.595 62.629 63.200 0.040 0.000 0.956 254 S HN 0.562 nan 8.310 nan 0.000 0.428 255 Y N 2.261 122.521 120.300 -0.067 0.000 2.069 255 Y HA -0.178 4.336 4.550 -0.061 0.000 0.278 255 Y C 1.954 177.771 175.900 -0.138 0.000 1.175 255 Y CA 1.848 59.891 58.100 -0.095 0.000 1.134 255 Y CB -0.851 37.545 38.460 -0.106 0.000 0.965 255 Y HN 0.271 nan 8.280 nan 0.000 0.498 256 L N 0.081 121.089 121.223 -0.357 0.000 2.263 256 L HA -0.293 4.011 4.340 -0.060 0.000 0.216 256 L C 2.508 179.163 176.870 -0.358 0.000 1.111 256 L CA 1.535 56.073 54.840 -0.504 0.000 0.773 256 L CB -0.554 41.370 42.059 -0.225 0.000 0.906 256 L HN 0.256 nan 8.230 nan 0.000 0.439 257 R N -0.090 120.281 120.500 -0.216 0.000 2.152 257 R HA -0.053 4.251 4.340 -0.060 0.000 0.232 257 R C 1.336 177.545 176.300 -0.152 0.000 1.117 257 R CA 0.711 56.730 56.100 -0.135 0.000 0.981 257 R CB -0.415 29.840 30.300 -0.075 0.000 0.870 257 R HN 0.394 nan 8.270 nan 0.000 0.451 261 Y N 6.492 126.861 120.300 0.115 0.000 2.650 261 Y HA 0.091 4.605 4.550 -0.060 0.000 0.331 261 Y C -1.415 174.556 175.900 0.118 0.000 1.165 261 Y CA -1.407 56.748 58.100 0.092 0.000 1.473 261 Y CB 0.794 39.270 38.460 0.027 0.000 1.224 261 Y HN -0.019 nan 8.280 nan 0.000 0.533 262 P HA 0.002 nan 4.420 nan 0.000 0.245 262 P C 0.217 177.273 177.300 -0.406 0.000 1.212 262 P CA 0.978 63.852 63.100 -0.375 0.000 0.774 262 P CB 0.347 31.871 31.700 -0.293 0.000 0.999 263 L N -1.673 119.104 121.223 -0.743 0.000 3.110 263 L HA 0.303 4.607 4.340 -0.060 0.000 0.266 263 L C -0.054 176.803 176.870 -0.021 0.000 1.257 263 L CA -0.630 54.010 54.840 -0.333 0.000 1.038 263 L CB -0.100 41.769 42.059 -0.316 0.000 1.395 263 L HN -0.110 nan 8.230 nan 0.000 0.566 264 W N 1.387 122.686 121.300 -0.001 0.000 2.210 264 W HA 0.235 4.858 4.660 -0.061 0.000 0.330 264 W C 0.436 176.941 176.519 -0.024 0.000 1.334 264 W CA 0.327 57.691 57.345 0.032 0.000 1.227 264 W CB 0.519 29.976 29.460 -0.006 0.000 1.178 264 W HN 0.150 nan 8.180 nan 0.000 0.560 265 Q N 1.020 120.963 119.800 0.238 0.000 2.451 265 Q HA 0.452 4.756 4.340 -0.060 0.000 0.281 265 Q C -1.052 175.018 176.000 0.116 0.000 1.099 265 Q CA -1.218 54.659 55.803 0.123 0.000 0.806 265 Q CB 2.450 31.217 28.738 0.048 0.000 1.419 265 Q HN 0.132 nan 8.270 nan 0.000 0.427 266 V N 1.591 121.540 119.914 0.058 0.000 2.572 266 V HA 0.592 4.676 4.120 -0.060 0.000 0.291 266 V C 0.742 176.822 176.094 -0.023 0.000 1.039 266 V CA 1.205 63.515 62.300 0.017 0.000 1.055 266 V CB 0.163 31.986 31.823 0.001 0.000 0.969 266 V HN 1.002 nan 8.190 nan 0.000 0.482 267 G N 4.730 113.484 108.800 -0.076 0.000 2.292 267 G HA2 0.317 4.240 3.960 -0.060 0.000 0.194 267 G HA3 0.317 4.240 3.960 -0.060 0.000 0.194 267 G C -1.471 173.304 174.900 -0.208 0.000 1.329 267 G CA 0.011 45.036 45.100 -0.126 0.000 1.100 267 G HN 1.011 nan 8.290 nan 0.000 0.470 268 D N -1.894 118.369 120.400 -0.229 0.000 2.665 268 D HA 0.502 5.106 4.640 -0.060 0.000 0.287 268 D C 0.798 176.849 176.300 -0.415 0.000 1.266 268 D CA -0.188 53.550 54.000 -0.437 0.000 0.830 268 D CB 0.693 41.101 40.800 -0.654 0.000 1.356 268 D HN 1.168 nan 8.370 nan 0.000 0.437 269 I N -2.433 117.768 120.570 -0.616 0.000 3.810 269 I HA 0.346 4.479 4.170 -0.060 0.000 0.322 269 I C -0.676 175.396 176.117 -0.076 0.000 1.288 269 I CA -0.333 60.795 61.300 -0.287 0.000 1.143 269 I CB -0.442 37.456 38.000 -0.169 0.000 1.012 269 I HN -0.022 nan 8.210 nan 0.000 0.423 270 F N 2.140 122.149 119.950 0.099 0.000 2.380 270 F HA 0.439 4.934 4.527 -0.053 0.000 0.325 270 F C 1.457 177.298 175.800 0.068 0.000 1.136 270 F CA -1.534 56.520 58.000 0.091 0.000 1.171 270 F CB 0.385 39.464 39.000 0.132 0.000 1.230 270 F HN 0.018 nan 8.300 nan 0.000 0.554 271 T N -2.058 112.647 114.554 0.251 0.000 2.732 271 T HA 0.402 4.716 4.350 -0.060 0.000 0.287 271 T C 0.395 175.171 174.700 0.128 0.000 0.993 271 T CA -0.220 61.962 62.100 0.138 0.000 0.966 271 T CB 0.886 69.807 68.868 0.089 0.000 1.047 271 T HN 0.609 nan 8.240 nan 0.000 0.527 272 S N -1.531 114.219 115.700 0.085 0.000 2.740 272 S HA 0.304 4.738 4.470 -0.060 0.000 0.244 272 S C -0.153 174.476 174.600 0.048 0.000 1.101 272 S CA -0.998 57.247 58.200 0.076 0.000 1.123 272 S CB -0.483 62.763 63.200 0.076 0.000 1.012 272 S HN 0.643 nan 8.310 nan 0.000 0.491 273 K N 2.123 122.548 120.400 0.042 0.000 2.380 273 K HA 0.113 4.397 4.320 -0.060 0.000 0.267 273 K C -0.009 176.604 176.600 0.021 0.000 0.990 273 K CA 0.008 56.303 56.287 0.014 0.000 0.946 273 K CB 0.107 32.611 32.500 0.006 0.000 0.937 273 K HN 0.286 nan 8.250 nan 0.000 0.491 274 E N 2.150 122.332 120.200 -0.031 0.000 2.271 274 E HA -0.359 3.955 4.350 -0.060 0.000 0.223 274 E C -0.501 176.118 176.600 0.030 0.000 1.223 274 E CA 0.630 57.008 56.400 -0.037 0.000 0.704 274 E CB -1.952 27.694 29.700 -0.090 0.000 1.194 274 E HN 0.995 nan 8.360 nan 0.000 0.375 275 N N -0.281 118.429 118.700 0.017 0.000 2.725 275 N HA -0.296 4.408 4.740 -0.060 0.000 0.249 275 N C -0.773 174.762 175.510 0.042 0.000 1.103 275 N CA 0.725 53.792 53.050 0.027 0.000 0.707 275 N CB -0.694 37.808 38.487 0.024 0.000 1.043 275 N HN 0.363 nan 8.380 nan 0.000 0.553 276 S N -1.349 114.380 115.700 0.048 0.000 3.587 276 S HA -0.214 4.220 4.470 -0.060 0.000 0.337 276 S C 0.273 174.893 174.600 0.033 0.000 1.119 276 S CA 0.827 59.060 58.200 0.054 0.000 0.976 276 S CB -1.073 62.167 63.200 0.068 0.000 0.922 276 S HN 0.463 nan 8.310 nan 0.000 0.503 277 L N 0.593 121.844 121.223 0.047 0.000 2.499 277 L HA 0.145 4.448 4.340 -0.060 0.000 0.273 277 L C 1.745 178.549 176.870 -0.110 0.000 1.195 277 L CA 0.405 55.245 54.840 0.000 0.000 0.882 277 L CB 0.307 42.419 42.059 0.088 0.000 1.133 277 L HN 0.434 nan 8.230 nan 0.000 0.483 278 A N 4.182 126.867 122.820 -0.225 0.000 1.892 278 A HA -0.180 4.104 4.320 -0.060 0.000 0.218 278 A C 2.144 179.409 177.584 -0.531 0.000 1.188 278 A CA 2.018 53.776 52.037 -0.467 0.000 0.631 278 A CB -0.624 18.011 19.000 -0.609 0.000 0.822 278 A HN 0.639 nan 8.150 nan 0.000 0.447 279 V N -1.378 118.229 119.914 -0.512 0.000 2.453 279 V HA -0.249 3.835 4.120 -0.060 0.000 0.252 279 V C 1.970 177.707 176.094 -0.595 0.000 1.068 279 V CA 2.038 63.971 62.300 -0.612 0.000 1.070 279 V CB -0.688 30.710 31.823 -0.708 0.000 0.664 279 V HN 0.677 nan 8.190 nan 0.000 0.461 280 Y N -0.059 120.112 120.300 -0.215 0.000 2.466 280 Y HA 0.265 4.775 4.550 -0.067 0.000 0.272 280 Y C 1.997 177.796 175.900 -0.169 0.000 1.169 280 Y CA 0.194 58.194 58.100 -0.167 0.000 1.285 280 Y CB -0.014 38.379 38.460 -0.113 0.000 1.078 280 Y HN 0.389 nan 8.280 nan 0.000 0.523 281 N N -1.042 117.573 118.700 -0.141 0.000 2.218 281 N HA 0.105 4.808 4.740 -0.060 0.000 0.224 281 N C -0.221 175.067 175.510 -0.370 0.000 1.248 281 N CA 0.229 53.191 53.050 -0.147 0.000 0.875 281 N CB 1.321 39.785 38.487 -0.038 0.000 1.165 281 N HN 0.002 nan 8.380 nan 0.000 0.485 282 I N 4.989 125.222 120.570 -0.560 0.000 2.396 282 I HA 0.209 4.343 4.170 -0.060 0.000 0.289 282 I C -2.010 173.661 176.117 -0.744 0.000 1.056 282 I CA -2.093 58.714 61.300 -0.821 0.000 1.365 282 I CB 0.525 37.972 38.000 -0.921 0.000 1.407 282 I HN -0.177 nan 8.210 nan 0.000 0.509 283 P HA 0.217 nan 4.420 nan 0.000 0.275 283 P C -0.974 175.653 177.300 -1.120 0.000 1.228 283 P CA -0.302 62.200 63.100 -0.996 0.000 0.786 283 P CB 1.054 32.062 31.700 -1.153 0.000 0.927 284 L N 3.442 124.056 121.223 -1.015 0.000 2.301 284 L HA 0.433 4.737 4.340 -0.060 0.000 0.278 284 L C -0.190 176.261 176.870 -0.699 0.000 1.022 284 L CA -0.589 53.834 54.840 -0.696 0.000 0.854 284 L CB 0.146 41.967 42.059 -0.397 0.000 1.226 284 L HN 0.211 nan 8.230 nan 0.000 0.429 285 F N 2.532 122.209 119.950 -0.457 0.000 2.507 285 F HA 0.581 5.075 4.527 -0.056 0.000 0.327 285 F C -1.987 173.580 175.800 -0.388 0.000 1.068 285 F CA -3.133 54.469 58.000 -0.663 0.000 0.965 285 F CB 0.799 38.903 39.000 -1.493 0.000 1.192 285 F HN 0.226 nan 8.300 nan 0.000 0.476 286 P HA 0.103 nan 4.420 nan 0.000 0.267 286 P C -0.377 177.017 177.300 0.156 0.000 1.209 286 P CA 0.571 63.664 63.100 -0.011 0.000 0.763 286 P CB 0.293 31.879 31.700 -0.190 0.000 0.816 287 D N -0.132 120.331 120.400 0.105 0.000 3.039 287 D HA -0.210 4.394 4.640 -0.060 0.000 0.222 287 D C -0.071 176.314 176.300 0.141 0.000 1.179 287 D CA 1.338 55.416 54.000 0.131 0.000 0.880 287 D CB -1.370 39.540 40.800 0.184 0.000 1.115 287 D HN 0.490 nan 8.370 nan 0.000 0.416 288 D N -0.467 120.003 120.400 0.117 0.000 2.210 288 D HA 0.377 4.981 4.640 -0.060 0.000 0.249 288 D C -2.226 174.038 176.300 -0.060 0.000 1.078 288 D CA -1.589 52.471 54.000 0.100 0.000 0.875 288 D CB 1.260 42.152 40.800 0.153 0.000 1.175 288 D HN -0.148 nan 8.370 nan 0.000 0.440 292 R N -0.929 119.597 120.500 0.042 0.000 2.103 292 R HA -0.144 4.160 4.340 -0.060 0.000 0.242 292 R C 1.828 178.231 176.300 0.173 0.000 1.142 292 R CA 2.365 58.510 56.100 0.074 0.000 0.960 292 R CB -0.387 29.938 30.300 0.042 0.000 0.858 292 R HN 0.494 nan 8.270 nan 0.000 0.439 293 F N 0.863 120.819 119.950 0.009 0.000 2.206 293 F HA -0.086 4.407 4.527 -0.057 0.000 0.298 293 F C 1.904 177.746 175.800 0.071 0.000 1.090 293 F CA 0.767 58.766 58.000 -0.002 0.000 1.323 293 F CB -0.192 38.720 39.000 -0.147 0.000 1.028 293 F HN -0.031 nan 8.300 nan 0.000 0.492 294 I N 0.165 120.762 120.570 0.045 0.000 2.194 294 I HA -0.345 3.789 4.170 -0.060 0.000 0.246 294 I C 2.470 178.489 176.117 -0.163 0.000 1.093 294 I CA 2.047 63.267 61.300 -0.133 0.000 1.355 294 I CB -1.630 36.274 38.000 -0.159 0.000 1.046 294 I HN 0.267 nan 8.210 nan 0.000 0.413 295 H N 0.720 119.706 119.070 -0.140 0.000 2.389 295 H HA -0.223 4.290 4.556 -0.071 0.000 0.299 295 H C 2.281 177.540 175.328 -0.116 0.000 1.081 295 H CA 2.132 58.107 56.048 -0.122 0.000 1.345 295 H CB 0.055 29.769 29.762 -0.081 0.000 1.393 295 H HN 0.269 nan 8.280 nan 0.000 0.520 296 Q N 0.456 120.233 119.800 -0.038 0.000 2.061 296 Q HA -0.130 4.174 4.340 -0.060 0.000 0.204 296 Q C 2.187 178.050 176.000 -0.227 0.000 0.984 296 Q CA 2.094 57.850 55.803 -0.078 0.000 0.846 296 Q CB -0.354 28.432 28.738 0.080 0.000 0.902 296 Q HN 0.630 nan 8.270 nan 0.000 0.421 297 L N -0.197 120.800 121.223 -0.377 0.000 2.083 297 L HA -0.133 4.171 4.340 -0.060 0.000 0.209 297 L C 2.480 179.183 176.870 -0.279 0.000 1.083 297 L CA 0.888 55.509 54.840 -0.364 0.000 0.752 297 L CB -0.776 41.006 42.059 -0.462 0.000 0.899 297 L HN 0.348 nan 8.230 nan 0.000 0.433 298 A N -0.147 122.488 122.820 -0.308 0.000 1.883 298 A HA -0.200 4.084 4.320 -0.060 0.000 0.217 298 A C 2.213 179.629 177.584 -0.280 0.000 1.186 298 A CA 1.542 53.400 52.037 -0.299 0.000 0.624 298 A CB -0.375 18.414 19.000 -0.352 0.000 0.822 298 A HN 0.347 nan 8.150 nan 0.000 0.444 299 E N 0.039 120.040 120.200 -0.331 0.000 2.204 299 E HA -0.161 4.153 4.350 -0.060 0.000 0.195 299 E C 1.575 178.087 176.600 -0.146 0.000 0.990 299 E CA 1.192 57.452 56.400 -0.234 0.000 0.821 299 E CB -0.278 29.295 29.700 -0.212 0.000 0.750 299 E HN 0.793 nan 8.360 nan 0.000 0.477 300 E N 0.390 120.504 120.200 -0.143 0.000 2.478 300 E HA -0.057 4.257 4.350 -0.060 0.000 0.194 300 E C -0.235 176.305 176.600 -0.099 0.000 1.045 300 E CA 0.014 56.353 56.400 -0.101 0.000 0.868 300 E CB 0.193 29.839 29.700 -0.091 0.000 0.885 300 E HN 0.005 nan 8.360 nan 0.000 0.505 301 D N 0.370 120.697 120.400 -0.122 0.000 2.746 301 D HA -0.191 4.413 4.640 -0.060 0.000 0.236 301 D C -0.033 176.206 176.300 -0.102 0.000 1.129 301 D CA 0.608 54.543 54.000 -0.108 0.000 0.691 301 D CB -0.791 39.961 40.800 -0.080 0.000 1.077 301 D HN 0.199 nan 8.370 nan 0.000 0.432 302 R N -0.425 119.998 120.500 -0.128 0.000 2.565 302 R HA 0.285 4.589 4.340 -0.060 0.000 0.347 302 R C 1.926 178.141 176.300 -0.142 0.000 1.010 302 R CA -0.314 55.717 56.100 -0.116 0.000 1.126 302 R CB 0.363 30.597 30.300 -0.110 0.000 1.331 302 R HN 0.223 nan 8.270 nan 0.000 0.552 303 L N 0.199 121.318 121.223 -0.174 0.000 2.265 303 L HA -0.145 4.158 4.340 -0.060 0.000 0.215 303 L C 1.096 177.855 176.870 -0.186 0.000 1.117 303 L CA 1.172 55.879 54.840 -0.221 0.000 0.782 303 L CB -0.058 41.840 42.059 -0.268 0.000 0.914 303 L HN 0.182 nan 8.230 nan 0.000 0.441 304 L N -1.155 120.000 121.223 -0.114 0.000 2.607 304 L HA 0.031 4.334 4.340 -0.060 0.000 0.228 304 L C 1.812 178.660 176.870 -0.037 0.000 1.123 304 L CA 0.989 55.797 54.840 -0.054 0.000 0.890 304 L CB -0.143 41.904 42.059 -0.020 0.000 1.103 304 L HN 0.034 nan 8.230 nan 0.000 0.468 305 K N -1.548 118.820 120.400 -0.054 0.000 2.391 305 K HA 0.287 4.571 4.320 -0.060 0.000 0.197 305 K C -0.081 176.506 176.600 -0.023 0.000 1.087 305 K CA 0.073 56.341 56.287 -0.031 0.000 1.012 305 K CB 1.198 33.679 32.500 -0.032 0.000 0.925 305 K HN -0.085 nan 8.250 nan 0.000 0.547 306 V N 2.985 122.873 119.914 -0.044 0.000 2.328 306 V HA 0.123 4.207 4.120 -0.060 0.000 0.278 306 V C 0.176 176.259 176.094 -0.018 0.000 1.021 306 V CA -0.817 61.473 62.300 -0.017 0.000 0.838 306 V CB 1.019 32.830 31.823 -0.020 0.000 0.999 306 V HN 0.234 nan 8.190 nan 0.000 0.447 307 S N 5.480 121.192 115.700 0.020 0.000 2.624 307 S HA 0.311 4.744 4.470 -0.060 0.000 0.263 307 S C 1.112 175.729 174.600 0.028 0.000 1.287 307 S CA -0.608 57.607 58.200 0.025 0.000 0.990 307 S CB 0.849 64.083 63.200 0.055 0.000 0.950 307 S HN 0.351 nan 8.310 nan 0.000 0.561 308 L N 1.874 123.108 121.223 0.017 0.000 2.043 308 L HA -0.113 4.190 4.340 -0.060 0.000 0.212 308 L C 3.010 179.963 176.870 0.138 0.000 1.075 308 L CA 2.453 57.298 54.840 0.007 0.000 0.752 308 L CB -2.263 39.884 42.059 0.146 0.000 0.891 308 L HN 1.039 nan 8.230 nan 0.000 0.432 309 S N -2.132 113.702 115.700 0.223 0.000 2.368 309 S HA -0.138 4.295 4.470 -0.060 0.000 0.225 309 S C 2.072 176.819 174.600 0.246 0.000 1.030 309 S CA 1.314 59.689 58.200 0.292 0.000 0.999 309 S CB -0.563 62.761 63.200 0.207 0.000 0.844 309 S HN 0.375 nan 8.310 nan 0.000 0.459 310 S N 1.317 117.119 115.700 0.171 0.000 2.387 310 S HA 0.090 4.524 4.470 -0.060 0.000 0.226 310 S C 1.338 176.046 174.600 0.179 0.000 1.026 310 S CA 0.917 59.208 58.200 0.152 0.000 0.972 310 S CB -0.614 62.654 63.200 0.114 0.000 0.814 310 S HN 0.554 nan 8.310 nan 0.000 0.477 311 F N 1.366 121.306 119.950 -0.015 0.000 2.091 311 F HA -0.183 4.308 4.527 -0.060 0.000 0.299 311 F C 1.779 177.574 175.800 -0.010 0.000 1.103 311 F CA 1.509 59.475 58.000 -0.057 0.000 1.228 311 F CB -0.531 38.224 39.000 -0.409 0.000 0.984 311 F HN 0.252 nan 8.300 nan 0.000 0.477 312 W N 0.255 121.716 121.300 0.268 0.000 2.388 312 W HA -0.112 4.514 4.660 -0.057 0.000 0.294 312 W C 2.366 178.890 176.519 0.009 0.000 1.212 312 W CA 0.815 58.237 57.345 0.128 0.000 1.271 312 W CB -0.489 29.093 29.460 0.203 0.000 1.126 312 W HN 0.020 nan 8.180 nan 0.000 0.535 313 I N 0.348 121.061 120.570 0.238 0.000 2.163 313 I HA -0.260 3.874 4.170 -0.060 0.000 0.240 313 I C 2.183 178.305 176.117 0.007 0.000 1.081 313 I CA 1.554 62.926 61.300 0.120 0.000 1.353 313 I CB -0.527 37.542 38.000 0.116 0.000 1.054 313 I HN -0.007 nan 8.210 nan 0.000 0.407 314 E N 0.397 120.584 120.200 -0.023 0.000 2.150 314 E HA -0.224 4.090 4.350 -0.060 0.000 0.193 314 E C 2.109 178.355 176.600 -0.590 0.000 0.985 314 E CA 0.835 57.161 56.400 -0.123 0.000 0.814 314 E CB -0.135 29.660 29.700 0.159 0.000 0.752 314 E HN 0.287 nan 8.360 nan 0.000 0.466 315 L N 1.281 122.020 121.223 -0.807 0.000 2.081 315 L HA -0.271 4.032 4.340 -0.060 0.000 0.212 315 L C 2.273 178.844 176.870 -0.498 0.000 1.080 315 L CA 1.819 56.019 54.840 -1.067 0.000 0.754 315 L CB -0.236 41.441 42.059 -0.637 0.000 0.893 315 L HN 0.032 nan 8.230 nan 0.000 0.433 316 Q N -0.189 119.471 119.800 -0.233 0.000 1.990 316 Q HA -0.127 4.177 4.340 -0.060 0.000 0.195 316 Q C 2.049 177.987 176.000 -0.102 0.000 0.977 316 Q CA 1.796 57.546 55.803 -0.087 0.000 0.828 316 Q CB -0.389 28.351 28.738 0.004 0.000 0.896 316 Q HN 0.540 nan 8.270 nan 0.000 0.447 317 E N 0.093 120.241 120.200 -0.088 0.000 2.164 317 E HA -0.290 4.024 4.350 -0.060 0.000 0.233 317 E C 1.355 177.918 176.600 -0.062 0.000 1.073 317 E CA 2.116 58.483 56.400 -0.054 0.000 0.941 317 E CB -0.285 29.389 29.700 -0.043 0.000 0.820 317 E HN 0.442 nan 8.360 nan 0.000 0.486 318 R N 0.572 120.997 120.500 -0.125 0.000 2.449 318 R HA 0.013 4.317 4.340 -0.060 0.000 0.262 318 R C 0.445 176.702 176.300 -0.072 0.000 1.006 318 R CA 0.267 56.322 56.100 -0.076 0.000 1.104 318 R CB 0.103 30.377 30.300 -0.044 0.000 1.206 318 R HN 0.183 nan 8.270 nan 0.000 0.538 319 Q N -0.927 118.828 119.800 -0.076 0.000 2.106 319 Q HA 0.297 4.600 4.340 -0.060 0.000 0.273 319 Q C 0.302 176.305 176.000 0.006 0.000 0.853 319 Q CA -0.440 55.342 55.803 -0.035 0.000 1.118 319 Q CB 0.851 29.555 28.738 -0.057 0.000 1.240 319 Q HN 0.211 nan 8.270 nan 0.000 0.445 320 E N 0.100 120.320 120.200 0.032 0.000 2.023 320 E HA -0.009 4.305 4.350 -0.060 0.000 0.195 320 E C 0.519 177.191 176.600 0.120 0.000 0.964 320 E CA 0.407 56.851 56.400 0.072 0.000 0.845 320 E CB -0.042 29.711 29.700 0.088 0.000 0.813 320 E HN 0.339 nan 8.360 nan 0.000 0.476 321 F N 2.122 122.068 119.950 -0.006 0.000 2.036 321 F HA -0.247 4.243 4.527 -0.061 0.000 0.303 321 F C 2.367 178.166 175.800 -0.000 0.000 1.294 321 F CA 1.864 59.862 58.000 -0.003 0.000 1.210 321 F CB -0.392 38.607 39.000 -0.002 0.000 0.937 321 F HN -0.101 nan 8.300 nan 0.000 0.538 322 K N -0.081 120.256 120.400 -0.105 0.000 2.281 322 K HA -0.108 4.175 4.320 -0.060 0.000 0.203 322 K C 1.780 178.286 176.600 -0.157 0.000 1.046 322 K CA 1.177 57.323 56.287 -0.235 0.000 0.938 322 K CB -0.283 32.182 32.500 -0.058 0.000 0.737 322 K HN 0.368 nan 8.250 nan 0.000 0.458 323 L N 0.968 122.144 121.223 -0.077 0.000 2.592 323 L HA 0.051 4.355 4.340 -0.060 0.000 0.227 323 L C 0.600 177.444 176.870 -0.044 0.000 1.127 323 L CA -0.293 54.518 54.840 -0.048 0.000 0.884 323 L CB -0.061 41.991 42.059 -0.011 0.000 1.065 323 L HN 0.049 nan 8.230 nan 0.000 0.457 324 S N 1.672 117.331 115.700 -0.068 0.000 2.544 324 S HA 0.311 4.745 4.470 -0.060 0.000 0.290 324 S C -0.138 174.433 174.600 -0.049 0.000 1.276 324 S CA -0.580 57.593 58.200 -0.045 0.000 1.075 324 S CB 0.692 63.864 63.200 -0.048 0.000 0.849 324 S HN 0.153 nan 8.310 nan 0.000 0.494 325 V N -0.206 119.704 119.914 -0.007 0.000 3.087 325 V HA 0.614 4.697 4.120 -0.060 0.000 0.306 325 V C -0.022 176.083 176.094 0.018 0.000 1.187 325 V CA -1.120 61.178 62.300 -0.003 0.000 0.999 325 V CB 1.107 32.937 31.823 0.013 0.000 1.049 325 V HN 0.801 nan 8.190 nan 0.000 0.431 326 T N 3.194 117.749 114.554 0.002 0.000 2.831 326 T HA 0.350 4.664 4.350 -0.060 0.000 0.291 326 T C 0.302 175.010 174.700 0.014 0.000 0.981 326 T CA 0.619 62.715 62.100 -0.006 0.000 1.174 326 T CB 0.133 68.981 68.868 -0.033 0.000 0.929 326 T HN 0.914 nan 8.240 nan 0.000 0.532 327 S N 2.169 117.869 115.700 0.000 0.000 2.536 327 S HA 0.783 5.217 4.470 -0.060 0.000 0.298 327 S C -0.218 174.249 174.600 -0.222 0.000 1.083 327 S CA -0.958 57.211 58.200 -0.050 0.000 0.995 327 S CB 1.807 65.070 63.200 0.106 0.000 1.058 327 S HN 0.866 nan 8.310 nan 0.000 0.488 328 S N 0.816 116.281 115.700 -0.392 0.000 2.618 328 S HA 0.869 5.302 4.470 -0.060 0.000 0.277 328 S C -0.877 173.382 174.600 -0.568 0.000 1.138 328 S CA -0.653 57.321 58.200 -0.378 0.000 0.844 328 S CB 0.985 64.073 63.200 -0.187 0.000 1.127 328 S HN 0.421 nan 8.310 nan 0.000 0.474 332 I N 0.945 121.364 120.570 -0.253 0.000 2.545 332 I HA 0.693 4.827 4.170 -0.060 0.000 0.292 332 I C -0.241 175.689 176.117 -0.313 0.000 1.040 332 I CA -0.949 60.087 61.300 -0.440 0.000 1.068 332 I CB 2.509 40.104 38.000 -0.674 0.000 1.251 332 I HN 0.459 nan 8.210 nan 0.000 0.424 333 S N 3.645 119.155 115.700 -0.316 0.000 2.776 333 S HA 0.873 5.306 4.470 -0.060 0.000 0.284 333 S C -0.599 173.910 174.600 -0.153 0.000 1.160 333 S CA -0.199 57.897 58.200 -0.172 0.000 1.051 333 S CB 1.158 64.300 63.200 -0.096 0.000 1.037 333 S HN 1.017 nan 8.310 nan 0.000 0.485 334 G N 2.995 111.747 108.800 -0.079 0.000 2.348 334 G HA2 0.440 4.364 3.960 -0.060 0.000 0.296 334 G HA3 0.440 4.364 3.960 -0.060 0.000 0.296 334 G C -2.363 172.527 174.900 -0.016 0.000 1.258 334 G CA -0.534 44.575 45.100 0.016 0.000 0.868 334 G HN 0.513 nan 8.290 nan 0.000 0.488 335 Y N 0.608 121.039 120.300 0.219 0.000 2.420 335 Y HA 0.627 5.141 4.550 -0.059 0.000 0.334 335 Y C 0.981 176.856 175.900 -0.042 0.000 1.094 335 Y CA -0.358 57.795 58.100 0.088 0.000 1.126 335 Y CB 2.198 40.689 38.460 0.051 0.000 1.217 335 Y HN 0.422 nan 8.280 nan 0.000 0.462 336 S N 2.641 118.290 115.700 -0.086 0.000 2.576 336 S HA 0.112 4.546 4.470 -0.060 0.000 0.276 336 S C 1.308 175.839 174.600 -0.115 0.000 1.339 336 S CA -0.514 57.492 58.200 -0.323 0.000 1.039 336 S CB 0.524 63.563 63.200 -0.268 0.000 0.902 336 S HN 0.677 nan 8.310 nan 0.000 0.516 337 L N 1.203 122.345 121.223 -0.135 0.000 2.093 337 L HA -0.004 4.300 4.340 -0.060 0.000 0.208 337 L C 1.192 178.044 176.870 -0.031 0.000 1.085 337 L CA 0.871 55.686 54.840 -0.042 0.000 0.755 337 L CB -0.275 41.768 42.059 -0.027 0.000 0.904 337 L HN 0.685 nan 8.230 nan 0.000 0.435 338 A N -0.727 122.062 122.820 -0.051 0.000 2.304 338 A HA 0.465 4.748 4.320 -0.060 0.000 0.323 338 A C -0.114 177.454 177.584 -0.026 0.000 1.195 338 A CA -0.392 51.630 52.037 -0.025 0.000 0.826 338 A CB 0.545 19.535 19.000 -0.016 0.000 1.184 338 A HN 0.067 nan 8.150 nan 0.000 0.496 339 T N 5.335 119.889 114.554 -0.000 0.000 2.829 339 T HA 0.316 4.629 4.350 -0.060 0.000 0.293 339 T C -2.232 172.474 174.700 0.009 0.000 0.970 339 T CA -0.053 62.056 62.100 0.014 0.000 1.168 339 T CB 0.021 68.907 68.868 0.031 0.000 0.911 339 T HN 0.524 nan 8.240 nan 0.000 0.535 340 P HA 0.188 nan 4.420 nan 0.000 0.271 340 P C -0.003 177.310 177.300 0.022 0.000 1.233 340 P CA -0.312 62.780 63.100 -0.014 0.000 0.764 340 P CB 0.691 32.371 31.700 -0.035 0.000 0.825 341 S N 1.910 117.631 115.700 0.034 0.000 2.960 341 S HA 0.168 4.602 4.470 -0.060 0.000 0.256 341 S C 0.122 174.810 174.600 0.148 0.000 1.017 341 S CA -0.483 57.778 58.200 0.101 0.000 1.144 341 S CB -0.304 62.956 63.200 0.100 0.000 1.109 341 S HN 0.275 nan 8.310 nan 0.000 0.638 342 L N 2.032 123.284 121.223 0.048 0.000 2.305 342 L HA 0.629 4.932 4.340 -0.060 0.000 0.281 342 L C -1.231 175.637 176.870 -0.004 0.000 1.085 342 L CA -0.385 54.486 54.840 0.051 0.000 0.813 342 L CB 0.243 42.282 42.059 -0.032 0.000 1.157 342 L HN 0.298 nan 8.230 nan 0.000 0.436 343 F N 6.371 126.258 119.950 -0.105 0.000 2.308 343 F HA 0.422 4.914 4.527 -0.059 0.000 0.370 343 F C -1.665 174.012 175.800 -0.204 0.000 1.100 343 F CA -1.948 55.951 58.000 -0.169 0.000 1.108 343 F CB 0.768 39.806 39.000 0.063 0.000 1.293 343 F HN 0.474 nan 8.300 nan 0.000 0.478 344 P HA -0.071 nan 4.420 nan 0.000 0.263 344 P C -0.207 177.160 177.300 0.113 0.000 1.168 344 P CA 0.179 63.254 63.100 -0.041 0.000 0.759 344 P CB 0.540 32.179 31.700 -0.101 0.000 0.782 345 S N 1.197 116.993 115.700 0.160 0.000 2.641 345 S HA 0.122 4.555 4.470 -0.060 0.000 0.261 345 S C 1.506 176.204 174.600 0.163 0.000 1.257 345 S CA 0.203 58.494 58.200 0.153 0.000 0.983 345 S CB 0.313 63.590 63.200 0.129 0.000 0.990 345 S HN 0.460 nan 8.310 nan 0.000 0.572 346 S N 0.147 115.930 115.700 0.137 0.000 2.442 346 S HA -0.042 4.392 4.470 -0.060 0.000 0.236 346 S C 1.829 176.505 174.600 0.126 0.000 1.007 346 S CA 0.596 58.874 58.200 0.130 0.000 0.965 346 S CB -1.084 62.175 63.200 0.099 0.000 0.773 346 S HN 1.057 nan 8.310 nan 0.000 0.504 347 A N 2.061 124.955 122.820 0.123 0.000 1.970 347 A HA -0.009 4.275 4.320 -0.060 0.000 0.216 347 A C 1.923 179.628 177.584 0.202 0.000 1.170 347 A CA 1.259 53.372 52.037 0.126 0.000 0.645 347 A CB -0.478 18.589 19.000 0.111 0.000 0.816 347 A HN 0.458 nan 8.150 nan 0.000 0.447 348 D N -0.703 119.815 120.400 0.197 0.000 2.149 348 D HA 0.049 4.653 4.640 -0.060 0.000 0.201 348 D C 0.776 177.233 176.300 0.263 0.000 0.972 348 D CA 1.758 55.867 54.000 0.181 0.000 0.835 348 D CB 0.186 41.127 40.800 0.235 0.000 0.966 348 D HN 0.456 nan 8.370 nan 0.000 0.476 349 V N -1.943 118.133 119.914 0.270 0.000 3.048 349 V HA 0.504 4.588 4.120 -0.060 0.000 0.303 349 V C -0.987 175.245 176.094 0.231 0.000 1.214 349 V CA -1.094 61.378 62.300 0.287 0.000 0.984 349 V CB 2.482 34.519 31.823 0.357 0.000 1.054 349 V HN -0.155 nan 8.190 nan 0.000 0.430 350 I N 3.326 124.022 120.570 0.210 0.000 2.378 350 I HA 0.599 4.733 4.170 -0.060 0.000 0.291 350 I C -0.720 175.513 176.117 0.192 0.000 0.992 350 I CA -0.965 60.441 61.300 0.177 0.000 1.154 350 I CB 2.126 40.217 38.000 0.153 0.000 1.315 350 I HN 0.532 nan 8.210 nan 0.000 0.448 351 V N 7.765 127.784 119.914 0.176 0.000 2.284 351 V HA 0.300 4.384 4.120 -0.060 0.000 0.274 351 V C -2.132 174.055 176.094 0.156 0.000 1.023 351 V CA -1.623 60.779 62.300 0.170 0.000 0.808 351 V CB 0.753 32.655 31.823 0.132 0.000 1.035 351 V HN 0.600 nan 8.190 nan 0.000 0.445 352 P HA 0.085 nan 4.420 nan 0.000 0.267 352 P C 0.945 178.330 177.300 0.142 0.000 1.200 352 P CA -0.281 62.930 63.100 0.185 0.000 0.772 352 P CB 0.608 32.450 31.700 0.236 0.000 0.855 353 K N 0.448 120.922 120.400 0.123 0.000 2.442 353 K HA 0.001 4.285 4.320 -0.060 0.000 0.198 353 K C 0.223 176.885 176.600 0.103 0.000 1.042 353 K CA 0.632 56.977 56.287 0.096 0.000 0.958 353 K CB -0.109 32.441 32.500 0.082 0.000 0.766 353 K HN 0.467 nan 8.250 nan 0.000 0.474 354 S N -0.789 114.983 115.700 0.119 0.000 2.579 354 S HA 0.299 4.732 4.470 -0.060 0.000 0.272 354 S C 0.241 174.911 174.600 0.118 0.000 1.141 354 S CA -1.157 57.106 58.200 0.105 0.000 0.843 354 S CB 2.092 65.351 63.200 0.097 0.000 1.122 354 S HN 0.209 nan 8.310 nan 0.000 0.468 355 R N 1.069 121.616 120.500 0.078 0.000 2.120 355 R HA -0.062 4.242 4.340 -0.060 0.000 0.234 355 R C 2.089 178.464 176.300 0.124 0.000 1.123 355 R CA 1.682 57.828 56.100 0.077 0.000 0.975 355 R CB -0.326 29.983 30.300 0.015 0.000 0.866 355 R HN 0.794 nan 8.270 nan 0.000 0.446 356 K N 0.375 120.829 120.400 0.091 0.000 2.032 356 K HA -0.215 4.068 4.320 -0.060 0.000 0.209 356 K C 2.034 178.681 176.600 0.078 0.000 1.048 356 K CA 1.782 58.112 56.287 0.072 0.000 0.927 356 K CB -0.011 32.530 32.500 0.068 0.000 0.712 356 K HN 0.310 nan 8.250 nan 0.000 0.441 357 Q N -0.559 119.322 119.800 0.134 0.000 2.079 357 Q HA -0.164 4.139 4.340 -0.060 0.000 0.200 357 Q C 2.004 178.021 176.000 0.030 0.000 0.974 357 Q CA 1.615 57.514 55.803 0.160 0.000 0.840 357 Q CB -0.155 28.746 28.738 0.271 0.000 0.898 357 Q HN 0.341 nan 8.270 nan 0.000 0.430 358 F N 1.444 121.372 119.950 -0.037 0.000 2.069 358 F HA -0.254 4.239 4.527 -0.056 0.000 0.298 358 F C 2.264 177.965 175.800 -0.165 0.000 1.113 358 F CA 1.625 59.577 58.000 -0.081 0.000 1.214 358 F CB 0.015 38.983 39.000 -0.054 0.000 0.978 358 F HN -0.108 nan 8.300 nan 0.000 0.474 359 R N 0.152 120.702 120.500 0.083 0.000 2.083 359 R HA -0.173 4.131 4.340 -0.060 0.000 0.237 359 R C 2.477 178.602 176.300 -0.291 0.000 1.137 359 R CA 1.348 57.405 56.100 -0.071 0.000 0.951 359 R CB -0.944 29.362 30.300 0.010 0.000 0.851 359 R HN 0.436 nan 8.270 nan 0.000 0.434 360 A N 1.087 123.711 122.820 -0.326 0.000 1.902 360 A HA -0.162 4.122 4.320 -0.060 0.000 0.217 360 A C 2.148 179.241 177.584 -0.818 0.000 1.181 360 A CA 1.360 53.067 52.037 -0.551 0.000 0.623 360 A CB -0.480 18.226 19.000 -0.489 0.000 0.818 360 A HN 0.198 nan 8.150 nan 0.000 0.443 361 I N -0.690 119.450 120.570 -0.718 0.000 2.202 361 I HA -0.230 3.904 4.170 -0.060 0.000 0.242 361 I C 2.514 178.407 176.117 -0.373 0.000 1.091 361 I CA 1.798 62.794 61.300 -0.507 0.000 1.368 361 I CB -0.244 37.512 38.000 -0.407 0.000 1.058 361 I HN 0.345 nan 8.210 nan 0.000 0.410 362 K N 1.549 121.602 120.400 -0.578 0.000 2.097 362 K HA -0.242 4.042 4.320 -0.060 0.000 0.206 362 K C 2.230 178.572 176.600 -0.430 0.000 1.049 362 K CA 1.499 57.378 56.287 -0.679 0.000 0.933 362 K CB -0.049 31.844 32.500 -1.010 0.000 0.717 362 K HN 0.104 nan 8.250 nan 0.000 0.442 363 K N -0.327 119.839 120.400 -0.388 0.000 2.147 363 K HA -0.177 4.106 4.320 -0.060 0.000 0.205 363 K C 1.701 178.208 176.600 -0.156 0.000 1.049 363 K CA 1.307 57.428 56.287 -0.278 0.000 0.936 363 K CB -0.108 32.206 32.500 -0.310 0.000 0.722 363 K HN 0.172 nan 8.250 nan 0.000 0.446 364 Y N 0.856 121.099 120.300 -0.095 0.000 2.315 364 Y HA -0.219 4.296 4.550 -0.059 0.000 0.288 364 Y C 2.018 177.989 175.900 0.118 0.000 1.154 364 Y CA 0.668 58.767 58.100 -0.001 0.000 1.229 364 Y CB -0.074 38.377 38.460 -0.016 0.000 0.980 364 Y HN 0.086 nan 8.280 nan 0.000 0.540 365 I N -0.855 119.872 120.570 0.262 0.000 2.270 365 I HA -0.170 3.964 4.170 -0.060 0.000 0.239 365 I C 2.436 178.723 176.117 0.282 0.000 1.080 365 I CA 2.024 63.522 61.300 0.330 0.000 1.383 365 I CB -1.701 36.454 38.000 0.259 0.000 1.097 365 I HN 0.233 nan 8.210 nan 0.000 0.420 366 T N -1.488 113.106 114.554 0.067 0.000 3.055 366 T HA 0.037 4.351 4.350 -0.060 0.000 0.265 366 T C 1.659 176.421 174.700 0.104 0.000 1.111 366 T CA 0.960 63.082 62.100 0.037 0.000 1.118 366 T CB -0.547 68.271 68.868 -0.082 0.000 0.909 366 T HN 0.350 nan 8.240 nan 0.000 0.501 367 G N 0.192 109.044 108.800 0.087 0.000 3.088 367 G HA2 0.270 4.193 3.960 -0.060 0.000 0.217 367 G HA3 0.270 4.193 3.960 -0.060 0.000 0.217 367 G C 0.290 175.240 174.900 0.083 0.000 1.159 367 G CA -0.339 44.799 45.100 0.062 0.000 0.760 367 G HN 0.515 nan 8.290 nan 0.000 0.550 368 E N 0.551 120.829 120.200 0.131 0.000 2.314 368 E HA 0.448 4.762 4.350 -0.060 0.000 0.262 368 E C -0.413 176.123 176.600 -0.106 0.000 1.093 368 E CA -0.621 55.757 56.400 -0.037 0.000 0.908 368 E CB 0.955 30.560 29.700 -0.158 0.000 1.091 368 E HN 0.067 nan 8.360 nan 0.000 0.425 369 E N 1.554 121.608 120.200 -0.243 0.000 2.175 369 E HA 0.213 4.527 4.350 -0.060 0.000 0.278 369 E C -1.250 175.171 176.600 -0.299 0.000 0.969 369 E CA -0.133 56.194 56.400 -0.122 0.000 0.796 369 E CB 0.505 30.180 29.700 -0.041 0.000 1.104 369 E HN 0.594 nan 8.360 nan 0.000 0.395 370 Y N 2.789 123.195 120.300 0.177 0.000 2.696 370 Y HA 0.119 4.632 4.550 -0.061 0.000 0.260 370 Y C 0.928 176.987 175.900 0.264 0.000 1.165 370 Y CA -0.310 57.933 58.100 0.237 0.000 1.189 370 Y CB 0.494 39.150 38.460 0.327 0.000 1.180 370 Y HN 0.616 nan 8.280 nan 0.000 0.538 371 D N -0.182 120.366 120.400 0.246 0.000 2.218 371 D HA -0.097 4.507 4.640 -0.060 0.000 0.204 371 D C 0.795 177.224 176.300 0.214 0.000 0.976 371 D CA 1.249 55.371 54.000 0.203 0.000 0.853 371 D CB -0.225 40.647 40.800 0.120 0.000 0.939 371 D HN 0.311 nan 8.370 nan 0.000 0.481 372 T N -3.950 110.691 114.554 0.145 0.000 2.926 372 T HA 0.322 4.635 4.350 -0.060 0.000 0.289 372 T C 0.747 175.319 174.700 -0.214 0.000 1.054 372 T CA -0.742 61.404 62.100 0.077 0.000 1.015 372 T CB 2.372 71.245 68.868 0.008 0.000 1.167 372 T HN -0.045 nan 8.240 nan 0.000 0.526 373 E N 0.041 119.978 120.200 -0.437 0.000 2.265 373 E HA -0.175 4.139 4.350 -0.060 0.000 0.196 373 E C 1.557 177.892 176.600 -0.441 0.000 0.996 373 E CA 1.076 56.930 56.400 -0.910 0.000 0.832 373 E CB -0.025 29.424 29.700 -0.417 0.000 0.756 373 E HN 0.768 nan 8.360 nan 0.000 0.491 374 E N -0.554 119.506 120.200 -0.234 0.000 2.204 374 E HA -0.155 4.159 4.350 -0.060 0.000 0.195 374 E C 1.940 178.456 176.600 -0.140 0.000 0.990 374 E CA 0.756 57.075 56.400 -0.134 0.000 0.821 374 E CB -0.132 29.519 29.700 -0.081 0.000 0.750 374 E HN 0.423 nan 8.360 nan 0.000 0.477 375 G N 1.096 109.764 108.800 -0.219 0.000 2.418 375 G HA2 -0.241 3.682 3.960 -0.060 0.000 0.217 375 G HA3 -0.241 3.682 3.960 -0.060 0.000 0.217 375 G C 1.653 176.455 174.900 -0.164 0.000 1.158 375 G CA 0.792 45.688 45.100 -0.339 0.000 0.771 375 G HN 0.342 nan 8.290 nan 0.000 0.545 376 A N 0.481 123.304 122.820 0.005 0.000 1.930 376 A HA 0.144 4.428 4.320 -0.060 0.000 0.217 376 A C 2.377 180.106 177.584 0.241 0.000 1.175 376 A CA 1.040 53.239 52.037 0.272 0.000 0.627 376 A CB -0.258 18.818 19.000 0.127 0.000 0.815 376 A HN 0.380 nan 8.150 nan 0.000 0.443 377 I N -0.919 119.708 120.570 0.095 0.000 2.233 377 I HA -0.207 3.927 4.170 -0.060 0.000 0.243 377 I C 2.573 178.805 176.117 0.192 0.000 1.093 377 I CA 1.555 62.941 61.300 0.142 0.000 1.380 377 I CB -0.319 37.708 38.000 0.045 0.000 1.067 377 I HN 0.455 nan 8.210 nan 0.000 0.413 378 E N 1.196 121.452 120.200 0.093 0.000 2.077 378 E HA -0.259 4.055 4.350 -0.060 0.000 0.193 378 E C 2.278 178.931 176.600 0.089 0.000 0.989 378 E CA 1.349 57.784 56.400 0.059 0.000 0.800 378 E CB -0.007 29.695 29.700 0.002 0.000 0.746 378 E HN 0.482 nan 8.360 nan 0.000 0.452 379 A N 0.859 123.794 122.820 0.192 0.000 1.883 379 A HA -0.222 4.062 4.320 -0.060 0.000 0.217 379 A C 2.004 179.780 177.584 0.319 0.000 1.186 379 A CA 1.601 53.820 52.037 0.303 0.000 0.624 379 A CB -0.985 18.328 19.000 0.523 0.000 0.822 379 A HN 0.516 nan 8.150 nan 0.000 0.444 380 F N 1.863 121.986 119.950 0.288 0.000 2.102 380 F HA -0.207 4.284 4.527 -0.060 0.000 0.298 380 F C 2.739 178.516 175.800 -0.038 0.000 1.105 380 F CA 2.694 60.797 58.000 0.172 0.000 1.239 380 F CB -0.773 38.350 39.000 0.206 0.000 0.991 380 F HN 0.339 nan 8.300 nan 0.000 0.474 381 T N -1.168 113.314 114.554 -0.120 0.000 2.746 381 T HA -0.187 4.127 4.350 -0.060 0.000 0.267 381 T C 1.861 176.354 174.700 -0.344 0.000 1.039 381 T CA 1.527 63.455 62.100 -0.287 0.000 1.142 381 T CB -0.788 68.057 68.868 -0.039 0.000 0.866 381 T HN 0.282 nan 8.240 nan 0.000 0.444 382 N N 1.604 120.099 118.700 -0.342 0.000 2.069 382 N HA 0.033 4.737 4.740 -0.060 0.000 0.191 382 N C 1.965 177.084 175.510 -0.652 0.000 1.031 382 N CA 1.456 54.119 53.050 -0.645 0.000 0.852 382 N CB -0.498 37.347 38.487 -1.070 0.000 1.018 382 N HN 0.486 nan 8.380 nan 0.000 0.423 383 I N 0.864 121.175 120.570 -0.432 0.000 2.142 383 I HA -0.233 3.901 4.170 -0.060 0.000 0.240 383 I C 2.669 178.663 176.117 -0.206 0.000 1.078 383 I CA 0.920 62.111 61.300 -0.181 0.000 1.343 383 I CB -0.218 37.782 38.000 -0.001 0.000 1.046 383 I HN 0.120 nan 8.210 nan 0.000 0.405 384 R N 0.906 121.136 120.500 -0.450 0.000 2.091 384 R HA -0.219 4.085 4.340 -0.060 0.000 0.238 384 R C 1.803 177.956 176.300 -0.245 0.000 1.136 384 R CA 2.209 58.040 56.100 -0.450 0.000 0.959 384 R CB -0.251 29.566 30.300 -0.806 0.000 0.856 384 R HN 0.348 nan 8.270 nan 0.000 0.437 385 D N -0.313 119.951 120.400 -0.227 0.000 2.117 385 D HA -0.156 4.447 4.640 -0.060 0.000 0.198 385 D C 1.572 177.842 176.300 -0.050 0.000 0.982 385 D CA 0.931 54.852 54.000 -0.133 0.000 0.828 385 D CB -0.422 40.299 40.800 -0.131 0.000 0.967 385 D HN 0.198 nan 8.370 nan 0.000 0.464 386 F N 1.326 121.194 119.950 -0.136 0.000 2.095 386 F HA -0.156 4.335 4.527 -0.060 0.000 0.298 386 F C 2.148 177.937 175.800 -0.018 0.000 1.104 386 F CA 1.209 59.195 58.000 -0.024 0.000 1.232 386 F CB -0.096 38.965 39.000 0.102 0.000 0.987 386 F HN -0.114 nan 8.300 nan 0.000 0.475 387 L N -0.404 120.946 121.223 0.211 0.000 2.083 387 L HA -0.239 4.064 4.340 -0.060 0.000 0.209 387 L C 2.441 179.308 176.870 -0.004 0.000 1.083 387 L CA 1.128 56.041 54.840 0.122 0.000 0.752 387 L CB -0.736 41.363 42.059 0.067 0.000 0.899 387 L HN 0.267 nan 8.230 nan 0.000 0.433 388 L N -0.828 120.367 121.223 -0.048 0.000 2.023 388 L HA -0.211 4.092 4.340 -0.060 0.000 0.205 388 L C 2.489 179.307 176.870 -0.087 0.000 1.073 388 L CA 0.895 55.696 54.840 -0.066 0.000 0.745 388 L CB -0.328 41.685 42.059 -0.077 0.000 0.900 388 L HN 0.277 nan 8.230 nan 0.000 0.435 389 L N -0.472 120.678 121.223 -0.122 0.000 2.072 389 L HA -0.048 4.256 4.340 -0.060 0.000 0.205 389 L C 1.659 178.411 176.870 -0.196 0.000 1.079 389 L CA 1.292 56.043 54.840 -0.147 0.000 0.752 389 L CB -0.308 41.657 42.059 -0.156 0.000 0.906 389 L HN 0.222 nan 8.230 nan 0.000 0.436 393 T N 0.503 115.053 114.554 -0.006 0.000 2.900 393 T HA 0.469 4.783 4.350 -0.060 0.000 0.295 393 T C -0.261 174.428 174.700 -0.019 0.000 1.044 393 T CA -0.560 61.541 62.100 0.001 0.000 0.995 393 T CB 1.457 70.342 68.868 0.028 0.000 1.072 393 T HN 0.455 nan 8.240 nan 0.000 0.473 394 N N 0.856 119.539 118.700 -0.028 0.000 2.492 394 N HA 0.503 5.207 4.740 -0.060 0.000 0.289 394 N C -0.358 175.109 175.510 -0.072 0.000 1.133 394 N CA -0.834 52.184 53.050 -0.053 0.000 0.961 394 N CB 1.069 39.531 38.487 -0.043 0.000 1.186 394 N HN 0.408 nan 8.380 nan 0.000 0.493 395 L N 1.722 122.880 121.223 -0.107 0.000 2.483 395 L HA -0.011 4.293 4.340 -0.060 0.000 0.276 395 L C 0.743 177.519 176.870 -0.156 0.000 1.213 395 L CA 0.097 54.858 54.840 -0.130 0.000 0.843 395 L CB 0.283 42.244 42.059 -0.163 0.000 1.107 395 L HN 0.379 nan 8.230 nan 0.000 0.487 396 Q N 1.697 121.297 119.800 -0.334 0.000 2.286 396 Q HA 0.228 4.531 4.340 -0.060 0.000 0.257 396 Q C -0.545 175.330 176.000 -0.207 0.000 0.941 396 Q CA -0.045 55.518 55.803 -0.401 0.000 0.912 396 Q CB 1.653 29.815 28.738 -0.959 0.000 1.192 396 Q HN 0.574 nan 8.270 nan 0.000 0.410 397 S N 2.457 118.136 115.700 -0.036 0.000 2.554 397 S HA 0.633 5.067 4.470 -0.060 0.000 0.278 397 S C -0.222 174.472 174.600 0.156 0.000 1.242 397 S CA -0.519 57.730 58.200 0.082 0.000 1.051 397 S CB 0.585 63.823 63.200 0.064 0.000 0.986 397 S HN 0.346 nan 8.310 nan 0.000 0.502 398 L N 1.940 123.304 121.223 0.236 0.000 2.422 398 L HA 0.542 4.846 4.340 -0.060 0.000 0.264 398 L C -0.435 176.587 176.870 0.254 0.000 0.984 398 L CA -0.605 54.397 54.840 0.270 0.000 0.819 398 L CB 2.528 44.810 42.059 0.372 0.000 1.330 398 L HN 0.468 nan 8.230 nan 0.000 0.410 399 T N 0.879 115.552 114.554 0.199 0.000 2.792 399 T HA 0.476 4.790 4.350 -0.060 0.000 0.280 399 T C 0.326 175.138 174.700 0.187 0.000 0.990 399 T CA -0.591 61.620 62.100 0.185 0.000 0.960 399 T CB 1.606 70.540 68.868 0.112 0.000 0.939 399 T HN 0.754 nan 8.240 nan 0.000 0.439 400 G N 1.629 110.576 108.800 0.245 0.000 2.484 400 G HA2 0.221 4.145 3.960 -0.060 0.000 0.235 400 G HA3 0.221 4.145 3.960 -0.060 0.000 0.235 400 G C 0.392 175.351 174.900 0.098 0.000 1.282 400 G CA -0.279 44.924 45.100 0.171 0.000 0.857 400 G HN 0.758 nan 8.290 nan 0.000 0.571 401 K N 0.214 120.648 120.400 0.056 0.000 2.402 401 K HA 0.105 4.389 4.320 -0.060 0.000 0.203 401 K C 1.095 177.708 176.600 0.022 0.000 1.077 401 K CA -0.334 55.975 56.287 0.036 0.000 1.051 401 K CB 0.774 33.289 32.500 0.025 0.000 0.907 401 K HN 0.392 nan 8.250 nan 0.000 0.554 402 R N 2.465 122.974 120.500 0.015 0.000 2.296 402 R HA 0.027 4.330 4.340 -0.060 0.000 0.323 402 R C -0.059 176.244 176.300 0.005 0.000 1.067 402 R CA 0.060 56.161 56.100 0.002 0.000 0.946 402 R CB 0.421 30.712 30.300 -0.015 0.000 0.991 402 R HN 0.026 nan 8.270 nan 0.000 0.448 403 E N 0.000 120.202 120.200 0.004 0.000 2.725 403 E HA 0.000 4.314 4.350 -0.060 0.000 0.291 403 E CA 0.000 56.402 56.400 0.003 0.000 0.976 403 E CB 0.000 29.702 29.700 0.004 0.000 0.812 403 E HN 0.000 nan 8.360 nan 0.000 0.440