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 3gcu_1_B DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.379 176.300 0.132 0.000 0.893 5 R CA 0.000 56.180 56.100 0.133 0.000 0.921 5 R CB 0.000 30.372 30.300 0.121 0.000 0.687 6 P HA 0.423 nan 4.420 nan 0.000 0.277 6 P C -0.773 176.605 177.300 0.130 0.000 1.276 6 P CA -0.421 62.698 63.100 0.032 0.000 0.788 6 P CB 0.606 32.197 31.700 -0.182 0.000 1.114 7 T N 0.647 115.222 114.554 0.036 0.000 2.771 7 T HA 0.385 4.722 4.350 -0.023 0.000 0.291 7 T C -0.274 174.473 174.700 0.078 0.000 0.954 7 T CA 0.060 62.228 62.100 0.114 0.000 1.045 7 T CB -0.244 68.659 68.868 0.057 0.000 0.917 7 T HN 0.092 nan 8.240 nan 0.000 0.484 8 F N 3.055 123.036 119.950 0.051 0.000 2.397 8 F HA 0.544 5.058 4.527 -0.022 0.000 0.331 8 F C 0.208 176.108 175.800 0.167 0.000 1.090 8 F CA -1.105 56.932 58.000 0.063 0.000 1.065 8 F CB 0.913 39.920 39.000 0.012 0.000 1.184 8 F HN 0.591 nan 8.300 nan 0.000 0.499 9 Y N 0.013 120.392 120.300 0.132 0.000 2.570 9 Y HA 0.808 5.344 4.550 -0.023 0.000 0.345 9 Y C -0.976 175.015 175.900 0.153 0.000 1.014 9 Y CA -1.570 56.600 58.100 0.116 0.000 1.063 9 Y CB 1.441 39.936 38.460 0.059 0.000 1.272 9 Y HN 0.577 nan 8.280 nan 0.000 0.477 10 R N 2.482 123.059 120.500 0.129 0.000 2.561 10 R HA 0.440 4.766 4.340 -0.023 0.000 0.297 10 R C -1.523 174.844 176.300 0.112 0.000 0.969 10 R CA -0.546 55.599 56.100 0.075 0.000 0.879 10 R CB 1.732 32.100 30.300 0.114 0.000 1.178 10 R HN 1.013 nan 8.270 nan 0.000 0.445 11 Q N 1.969 121.834 119.800 0.108 0.000 2.511 11 Q HA 0.394 4.721 4.340 -0.023 0.000 0.289 11 Q C -1.480 174.632 176.000 0.187 0.000 1.021 11 Q CA -1.079 54.811 55.803 0.145 0.000 0.785 11 Q CB 2.186 31.010 28.738 0.142 0.000 1.472 11 Q HN 0.517 nan 8.270 nan 0.000 0.411 12 E N 1.092 121.389 120.200 0.163 0.000 2.195 12 E HA 0.564 4.901 4.350 -0.023 0.000 0.271 12 E C -1.518 175.185 176.600 0.172 0.000 0.923 12 E CA -0.818 55.695 56.400 0.188 0.000 0.790 12 E CB 1.447 31.225 29.700 0.130 0.000 1.155 12 E HN 0.554 nan 8.360 nan 0.000 0.402 13 L N 4.292 125.658 121.223 0.238 0.000 2.504 13 L HA 0.319 4.645 4.340 -0.023 0.000 0.265 13 L C -0.838 176.134 176.870 0.169 0.000 0.975 13 L CA -0.774 54.148 54.840 0.136 0.000 0.864 13 L CB 1.423 43.459 42.059 -0.039 0.000 1.212 13 L HN 0.600 nan 8.230 nan 0.000 0.416 14 N N 2.556 121.318 118.700 0.104 0.000 2.671 14 N HA -0.257 4.469 4.740 -0.023 0.000 0.261 14 N C 0.656 176.230 175.510 0.106 0.000 1.053 14 N CA 1.450 54.555 53.050 0.092 0.000 0.732 14 N CB -0.761 37.776 38.487 0.083 0.000 0.887 14 N HN 0.845 nan 8.380 nan 0.000 0.546 15 K N -3.001 117.455 120.400 0.094 0.000 3.088 15 K HA -0.253 4.053 4.320 -0.023 0.000 0.273 15 K C 0.368 177.018 176.600 0.084 0.000 1.111 15 K CA 2.136 58.469 56.287 0.077 0.000 0.803 15 K CB -2.150 30.380 32.500 0.051 0.000 1.226 15 K HN 1.046 nan 8.250 nan 0.000 0.485 16 T N -0.299 114.340 114.554 0.142 0.000 2.916 16 T HA 0.667 5.004 4.350 -0.023 0.000 0.298 16 T C -0.676 174.133 174.700 0.182 0.000 1.031 16 T CA -0.580 61.588 62.100 0.115 0.000 0.993 16 T CB 0.713 69.634 68.868 0.089 0.000 1.045 16 T HN 0.425 nan 8.240 nan 0.000 0.454 17 I N 4.288 124.884 120.570 0.042 0.000 2.395 17 I HA 0.320 4.477 4.170 -0.023 0.000 0.289 17 I C -0.689 175.439 176.117 0.019 0.000 1.023 17 I CA -0.499 60.855 61.300 0.090 0.000 1.350 17 I CB 0.853 38.882 38.000 0.049 0.000 1.409 17 I HN 0.745 nan 8.210 nan 0.000 0.507 18 W N 5.501 126.867 121.300 0.110 0.000 2.424 18 W HA 0.414 5.060 4.660 -0.023 0.000 0.318 18 W C 0.238 176.778 176.519 0.035 0.000 1.016 18 W CA -0.494 56.944 57.345 0.155 0.000 1.268 18 W CB 1.003 30.521 29.460 0.097 0.000 1.297 18 W HN 0.414 nan 8.180 nan 0.000 0.428 19 E N 2.916 123.256 120.200 0.234 0.000 2.145 19 E HA 0.608 4.944 4.350 -0.023 0.000 0.262 19 E C -1.476 175.164 176.600 0.066 0.000 0.883 19 E CA -0.400 56.077 56.400 0.128 0.000 0.748 19 E CB 1.368 31.183 29.700 0.192 0.000 1.140 19 E HN 0.240 nan 8.360 nan 0.000 0.417 20 V N 5.736 125.603 119.914 -0.077 0.000 2.888 20 V HA 0.384 4.490 4.120 -0.023 0.000 0.309 20 V C -2.438 173.247 176.094 -0.680 0.000 1.114 20 V CA -2.109 59.953 62.300 -0.396 0.000 0.940 20 V CB 2.362 34.055 31.823 -0.217 0.000 1.021 20 V HN 0.689 nan 8.190 nan 0.000 0.426 21 P HA 0.151 nan 4.420 nan 0.000 0.269 21 P C 0.700 177.836 177.300 -0.274 0.000 1.209 21 P CA 0.143 62.645 63.100 -0.997 0.000 0.776 21 P CB 0.594 31.683 31.700 -1.020 0.000 0.876 22 E N 1.785 121.891 120.200 -0.157 0.000 2.233 22 E HA -0.298 4.038 4.350 -0.023 0.000 0.199 22 E C 1.819 178.318 176.600 -0.168 0.000 1.004 22 E CA 1.213 57.557 56.400 -0.094 0.000 0.819 22 E CB -0.150 29.468 29.700 -0.137 0.000 0.738 22 E HN 0.459 nan 8.360 nan 0.000 0.478 23 R N 0.171 120.470 120.500 -0.336 0.000 2.152 23 R HA -0.128 4.198 4.340 -0.023 0.000 0.232 23 R C 0.176 176.184 176.300 -0.486 0.000 1.117 23 R CA 0.999 56.817 56.100 -0.469 0.000 0.981 23 R CB -0.428 29.495 30.300 -0.628 0.000 0.870 23 R HN 0.070 nan 8.270 nan 0.000 0.451 24 Y N 1.646 121.930 120.300 -0.027 0.000 2.341 24 Y HA 0.352 4.889 4.550 -0.023 0.000 0.340 24 Y C 0.257 176.250 175.900 0.156 0.000 0.997 24 Y CA -1.010 57.118 58.100 0.047 0.000 1.149 24 Y CB 1.072 39.557 38.460 0.042 0.000 1.171 24 Y HN 0.011 nan 8.280 nan 0.000 0.494 25 Q N 1.494 121.468 119.800 0.291 0.000 2.445 25 Q HA 0.310 4.636 4.340 -0.023 0.000 0.281 25 Q C -0.212 175.924 176.000 0.226 0.000 1.101 25 Q CA -0.988 54.958 55.803 0.239 0.000 0.833 25 Q CB 1.616 30.462 28.738 0.179 0.000 1.416 25 Q HN 0.764 nan 8.270 nan 0.000 0.451 26 N N 0.306 119.095 118.700 0.149 0.000 2.714 26 N HA -0.213 4.514 4.740 -0.023 0.000 0.252 26 N C -0.731 174.820 175.510 0.069 0.000 1.014 26 N CA 0.286 53.391 53.050 0.091 0.000 0.735 26 N CB -1.242 37.283 38.487 0.064 0.000 0.924 26 N HN 0.340 nan 8.380 nan 0.000 0.540 27 L N 0.701 121.959 121.223 0.060 0.000 2.513 27 L HA 0.084 4.410 4.340 -0.023 0.000 0.272 27 L C 0.911 177.708 176.870 -0.123 0.000 1.187 27 L CA 0.985 55.787 54.840 -0.063 0.000 0.895 27 L CB 0.955 42.926 42.059 -0.147 0.000 1.147 27 L HN 0.252 nan 8.230 nan 0.000 0.483 28 S N 5.217 120.828 115.700 -0.149 0.000 2.733 28 S HA 0.596 5.052 4.470 -0.023 0.000 0.294 28 S C -2.679 171.824 174.600 -0.161 0.000 1.149 28 S CA -1.482 56.643 58.200 -0.124 0.000 1.034 28 S CB 1.294 64.460 63.200 -0.056 0.000 1.015 28 S HN 0.250 nan 8.310 nan 0.000 0.486 29 P HA 0.028 nan 4.420 nan 0.000 0.262 29 P C 0.529 177.792 177.300 -0.061 0.000 1.182 29 P CA -0.032 62.988 63.100 -0.134 0.000 0.761 29 P CB 0.565 32.220 31.700 -0.074 0.000 0.795 30 V N 0.956 120.851 119.914 -0.032 0.000 3.346 30 V HA 0.688 4.794 4.120 -0.023 0.000 0.309 30 V C 0.445 176.557 176.094 0.031 0.000 1.457 30 V CA 0.253 62.554 62.300 0.002 0.000 1.069 30 V CB -0.089 31.741 31.823 0.012 0.000 0.944 30 V HN 0.699 nan 8.190 nan 0.000 0.449 31 G N 0.149 108.974 108.800 0.043 0.000 2.322 31 G HA2 0.510 4.457 3.960 -0.023 0.000 0.289 31 G HA3 0.510 4.457 3.960 -0.023 0.000 0.289 31 G C -0.862 174.088 174.900 0.084 0.000 1.687 31 G CA 0.133 45.268 45.100 0.059 0.000 0.944 31 G HN 1.227 nan 8.290 nan 0.000 0.718 32 S N -0.349 115.392 115.700 0.069 0.000 2.638 32 S HA 1.047 5.503 4.470 -0.023 0.000 0.274 32 S C 0.131 174.752 174.600 0.035 0.000 1.157 32 S CA 0.212 58.454 58.200 0.070 0.000 0.826 32 S CB 2.014 65.270 63.200 0.094 0.000 1.139 32 S HN 2.702 nan 8.310 nan 0.000 0.474 33 G N -0.485 108.325 108.800 0.016 0.000 2.325 33 G HA2 0.602 4.548 3.960 -0.023 0.000 0.295 33 G HA3 0.602 4.548 3.960 -0.023 0.000 0.295 33 G C 0.251 175.139 174.900 -0.020 0.000 1.274 33 G CA -0.074 45.026 45.100 0.000 0.000 0.857 33 G HN 1.498 nan 8.290 nan 0.000 0.499 34 A N -1.478 121.332 122.820 -0.016 0.000 2.248 34 A HA 0.410 4.716 4.320 -0.023 0.000 0.210 34 A C 1.870 179.417 177.584 -0.061 0.000 1.174 34 A CA 2.647 54.678 52.037 -0.010 0.000 0.750 34 A CB -1.051 17.962 19.000 0.021 0.000 0.780 34 A HN 1.982 nan 8.150 nan 0.000 0.478 35 Y N -1.855 118.386 120.300 -0.099 0.000 2.535 35 Y HA 0.456 4.992 4.550 -0.023 0.000 0.266 35 Y C 1.112 176.890 175.900 -0.202 0.000 1.088 35 Y CA 0.516 58.510 58.100 -0.175 0.000 1.285 35 Y CB -0.141 38.242 38.460 -0.129 0.000 1.166 35 Y HN 0.929 nan 8.280 nan 0.000 0.525 36 G N -1.296 107.420 108.800 -0.141 0.000 2.313 36 G HA2 0.481 4.427 3.960 -0.023 0.000 0.296 36 G HA3 0.481 4.427 3.960 -0.023 0.000 0.296 36 G C -1.439 173.433 174.900 -0.047 0.000 1.356 36 G CA -0.075 44.937 45.100 -0.145 0.000 0.833 36 G HN 0.791 nan 8.290 nan 0.000 0.552 37 S N -1.354 114.348 115.700 0.004 0.000 2.542 37 S HA 0.819 5.275 4.470 -0.023 0.000 0.293 37 S C -0.627 174.179 174.600 0.344 0.000 1.089 37 S CA -0.800 57.522 58.200 0.204 0.000 0.961 37 S CB 2.090 65.521 63.200 0.385 0.000 1.062 37 S HN 1.053 nan 8.310 nan 0.000 0.483 38 V N 0.956 121.037 119.914 0.279 0.000 2.604 38 V HA 0.475 4.581 4.120 -0.023 0.000 0.305 38 V C -0.509 175.609 176.094 0.041 0.000 1.043 38 V CA -0.685 61.746 62.300 0.217 0.000 0.888 38 V CB 1.418 33.308 31.823 0.112 0.000 0.995 38 V HN 1.081 nan 8.190 nan 0.000 0.429 39 C N 3.609 122.826 119.300 -0.139 0.000 2.382 39 C HA 0.807 5.253 4.460 -0.023 0.000 0.327 39 C C 0.935 175.853 174.990 -0.120 0.000 1.250 39 C CA -0.770 58.073 59.018 -0.291 0.000 1.707 39 C CB 0.935 28.275 27.740 -0.667 0.000 2.272 39 C HN 1.035 nan 8.230 nan 0.000 0.506 40 A N 2.584 125.358 122.820 -0.077 0.000 2.462 40 A HA 0.672 4.978 4.320 -0.023 0.000 0.243 40 A C 0.190 177.767 177.584 -0.012 0.000 1.076 40 A CA 0.323 52.344 52.037 -0.025 0.000 0.773 40 A CB 0.176 19.172 19.000 -0.006 0.000 1.010 40 A HN 1.478 nan 8.150 nan 0.000 0.493 41 A N 0.951 123.799 122.820 0.047 0.000 2.594 41 A HA 0.678 4.985 4.320 -0.023 0.000 0.291 41 A C -1.199 176.518 177.584 0.222 0.000 1.105 41 A CA -0.496 51.615 52.037 0.124 0.000 0.694 41 A CB 0.835 19.911 19.000 0.128 0.000 1.291 41 A HN 1.368 nan 8.150 nan 0.000 0.410 42 F N 1.520 121.536 119.950 0.110 0.000 2.385 42 F HA 0.478 4.991 4.527 -0.023 0.000 0.360 42 F C -0.103 175.787 175.800 0.151 0.000 1.122 42 F CA -0.685 57.378 58.000 0.105 0.000 1.090 42 F CB 1.075 40.109 39.000 0.057 0.000 1.150 42 F HN 0.535 nan 8.300 nan 0.000 0.472 43 D N 4.382 124.538 120.400 -0.407 0.000 2.422 43 D HA 0.056 4.683 4.640 -0.023 0.000 0.227 43 D C 1.368 177.275 176.300 -0.654 0.000 1.190 43 D CA 0.191 54.001 54.000 -0.317 0.000 0.905 43 D CB 0.990 41.747 40.800 -0.072 0.000 1.034 43 D HN 0.706 nan 8.370 nan 0.000 0.507 44 T N 1.248 115.544 114.554 -0.429 0.000 2.803 44 T HA -0.204 4.133 4.350 -0.023 0.000 0.269 44 T C 1.725 176.303 174.700 -0.202 0.000 1.052 44 T CA 0.884 62.840 62.100 -0.239 0.000 1.136 44 T CB -0.058 68.782 68.868 -0.047 0.000 0.864 44 T HN 0.327 nan 8.240 nan 0.000 0.467 45 K N 1.014 121.276 120.400 -0.231 0.000 2.097 45 K HA -0.112 4.194 4.320 -0.023 0.000 0.206 45 K C 2.436 178.958 176.600 -0.130 0.000 1.049 45 K CA 1.847 58.037 56.287 -0.161 0.000 0.933 45 K CB -0.176 32.225 32.500 -0.165 0.000 0.717 45 K HN 0.702 nan 8.250 nan 0.000 0.442 46 T N -5.407 109.044 114.554 -0.172 0.000 2.969 46 T HA 0.203 4.540 4.350 -0.023 0.000 0.250 46 T C 1.278 175.897 174.700 -0.136 0.000 1.021 46 T CA 0.641 62.668 62.100 -0.121 0.000 1.003 46 T CB 0.817 69.633 68.868 -0.086 0.000 1.040 46 T HN 0.281 nan 8.240 nan 0.000 0.492 47 G N 1.696 110.313 108.800 -0.306 0.000 2.184 47 G HA2 -0.214 3.732 3.960 -0.023 0.000 0.264 47 G HA3 -0.214 3.732 3.960 -0.023 0.000 0.264 47 G C -0.080 174.726 174.900 -0.155 0.000 0.975 47 G CA 0.371 45.312 45.100 -0.265 0.000 0.642 47 G HN 0.688 nan 8.290 nan 0.000 0.536 48 L N 0.846 121.974 121.223 -0.157 0.000 2.395 48 L HA 0.588 4.915 4.340 -0.023 0.000 0.269 48 L C 1.092 177.983 176.870 0.035 0.000 1.133 48 L CA -1.067 53.802 54.840 0.048 0.000 0.812 48 L CB 0.506 42.640 42.059 0.126 0.000 1.125 48 L HN -0.049 nan 8.230 nan 0.000 0.452 49 R N 1.968 122.561 120.500 0.155 0.000 2.442 49 R HA 0.395 4.721 4.340 -0.023 0.000 0.291 49 R C -0.489 175.850 176.300 0.066 0.000 1.069 49 R CA -0.272 55.897 56.100 0.114 0.000 1.022 49 R CB 0.917 31.262 30.300 0.075 0.000 0.976 49 R HN 0.554 nan 8.270 nan 0.000 0.443 50 V N -1.310 118.646 119.914 0.069 0.000 3.001 50 V HA 0.884 4.991 4.120 -0.023 0.000 0.314 50 V C -0.284 175.811 176.094 0.002 0.000 1.099 50 V CA -1.357 60.973 62.300 0.050 0.000 0.989 50 V CB 2.122 33.993 31.823 0.080 0.000 1.040 50 V HN 0.751 nan 8.190 nan 0.000 0.434 51 A N 2.352 125.162 122.820 -0.016 0.000 2.276 51 A HA 0.810 5.116 4.320 -0.023 0.000 0.316 51 A C -0.531 177.036 177.584 -0.028 0.000 1.229 51 A CA -0.612 51.414 52.037 -0.018 0.000 0.851 51 A CB 1.181 20.170 19.000 -0.018 0.000 1.165 51 A HN 1.305 nan 8.150 nan 0.000 0.513 52 V N 3.548 123.465 119.914 0.006 0.000 2.334 52 V HA 0.311 4.417 4.120 -0.023 0.000 0.281 52 V C 0.215 176.445 176.094 0.226 0.000 1.016 52 V CA -0.555 61.793 62.300 0.079 0.000 0.832 52 V CB 1.239 33.152 31.823 0.150 0.000 0.999 52 V HN 0.881 nan 8.190 nan 0.000 0.439 53 K N 4.733 125.196 120.400 0.104 0.000 2.253 53 K HA 0.366 4.672 4.320 -0.023 0.000 0.277 53 K C -0.143 176.403 176.600 -0.090 0.000 1.053 53 K CA -0.586 55.738 56.287 0.062 0.000 0.892 53 K CB 0.742 33.209 32.500 -0.056 0.000 1.102 53 K HN 0.609 nan 8.250 nan 0.000 0.469 54 K N 6.505 126.762 120.400 -0.237 0.000 2.262 54 K HA 0.188 4.495 4.320 -0.023 0.000 0.282 54 K C -0.331 175.920 176.600 -0.581 0.000 1.066 54 K CA -0.508 55.289 56.287 -0.818 0.000 0.901 54 K CB 0.508 32.144 32.500 -1.440 0.000 1.089 54 K HN 0.586 nan 8.250 nan 0.000 0.476 55 L N 2.767 123.658 121.223 -0.553 0.000 2.453 55 L HA 0.031 4.357 4.340 -0.023 0.000 0.272 55 L C 0.709 177.309 176.870 -0.451 0.000 1.182 55 L CA -0.079 54.493 54.840 -0.446 0.000 0.858 55 L CB 1.034 42.832 42.059 -0.435 0.000 1.120 55 L HN 0.624 nan 8.230 nan 0.000 0.474 56 S N 3.609 119.087 115.700 -0.370 0.000 2.465 56 S HA 0.227 4.683 4.470 -0.023 0.000 0.279 56 S C 0.435 174.895 174.600 -0.234 0.000 1.201 56 S CA -0.529 57.505 58.200 -0.278 0.000 1.053 56 S CB 0.016 63.109 63.200 -0.177 0.000 0.953 56 S HN 0.667 nan 8.310 nan 0.000 0.488 57 R N 2.911 123.308 120.500 -0.171 0.000 3.225 57 R HA -0.118 4.208 4.340 -0.023 0.000 0.245 57 R C -2.029 174.209 176.300 -0.104 0.000 0.928 57 R CA 0.561 56.618 56.100 -0.072 0.000 0.632 57 R CB -1.690 28.643 30.300 0.054 0.000 1.038 57 R HN 0.574 nan 8.270 nan 0.000 0.461 58 P HA -0.164 nan 4.420 nan 0.000 0.219 58 P C 0.435 177.228 177.300 -0.845 0.000 1.146 58 P CA 1.469 64.089 63.100 -0.799 0.000 0.808 58 P CB 0.077 31.041 31.700 -1.225 0.000 0.779 59 F N -1.372 118.560 119.950 -0.030 0.000 2.764 59 F HA 0.341 4.854 4.527 -0.023 0.000 0.310 59 F C 1.997 177.798 175.800 0.003 0.000 1.124 59 F CA -0.305 57.695 58.000 0.000 0.000 1.252 59 F CB -0.402 38.579 39.000 -0.032 0.000 1.010 59 F HN -0.189 nan 8.300 nan 0.000 0.518 60 Q N 0.267 120.115 119.800 0.080 0.000 2.398 60 Q HA 0.108 4.434 4.340 -0.023 0.000 0.204 60 Q C 0.661 176.643 176.000 -0.029 0.000 0.932 60 Q CA 0.570 56.382 55.803 0.016 0.000 0.916 60 Q CB 0.487 29.203 28.738 -0.037 0.000 1.024 60 Q HN 0.387 nan 8.270 nan 0.000 0.504 61 S N -1.502 114.175 115.700 -0.038 0.000 2.632 61 S HA 0.354 4.810 4.470 -0.023 0.000 0.289 61 S C 0.502 175.135 174.600 0.055 0.000 1.115 61 S CA -0.883 57.289 58.200 -0.047 0.000 0.889 61 S CB 1.290 64.374 63.200 -0.194 0.000 1.116 61 S HN 0.185 nan 8.310 nan 0.000 0.486 62 I N 0.959 121.566 120.570 0.062 0.000 2.315 62 I HA -0.065 4.092 4.170 -0.023 0.000 0.248 62 I C 2.110 178.255 176.117 0.045 0.000 1.117 62 I CA 1.354 62.724 61.300 0.117 0.000 1.404 62 I CB -0.180 37.902 38.000 0.137 0.000 1.071 62 I HN 0.844 nan 8.210 nan 0.000 0.419 63 I N -0.341 120.241 120.570 0.019 0.000 2.315 63 I HA -0.328 3.828 4.170 -0.023 0.000 0.248 63 I C 2.362 178.495 176.117 0.027 0.000 1.117 63 I CA 1.804 63.100 61.300 -0.006 0.000 1.404 63 I CB -0.589 37.415 38.000 0.005 0.000 1.071 63 I HN 0.244 nan 8.210 nan 0.000 0.419 64 H N 0.636 119.643 119.070 -0.105 0.000 2.299 64 H HA -0.087 4.455 4.556 -0.023 0.000 0.302 64 H C 2.356 177.589 175.328 -0.159 0.000 1.078 64 H CA 1.042 57.003 56.048 -0.145 0.000 1.323 64 H CB -0.087 29.587 29.762 -0.148 0.000 1.381 64 H HN 0.532 nan 8.280 nan 0.000 0.498 65 A N 1.302 124.168 122.820 0.077 0.000 1.927 65 A HA -0.269 4.037 4.320 -0.023 0.000 0.220 65 A C 2.237 179.783 177.584 -0.063 0.000 1.185 65 A CA 2.057 54.204 52.037 0.185 0.000 0.639 65 A CB -0.490 18.736 19.000 0.377 0.000 0.820 65 A HN 0.334 nan 8.150 nan 0.000 0.451 66 K N -0.960 119.193 120.400 -0.411 0.000 2.031 66 K HA -0.069 4.237 4.320 -0.023 0.000 0.205 66 K C 2.385 178.756 176.600 -0.381 0.000 1.049 66 K CA 1.069 56.850 56.287 -0.844 0.000 0.939 66 K CB -0.163 31.873 32.500 -0.773 0.000 0.717 66 K HN 0.417 nan 8.250 nan 0.000 0.438 67 R N -0.169 120.184 120.500 -0.247 0.000 2.105 67 R HA -0.107 4.219 4.340 -0.023 0.000 0.239 67 R C 2.244 178.449 176.300 -0.159 0.000 1.135 67 R CA 1.910 57.892 56.100 -0.196 0.000 0.967 67 R CB -0.381 29.793 30.300 -0.211 0.000 0.861 67 R HN 0.261 nan 8.270 nan 0.000 0.442 68 T N 0.064 114.531 114.554 -0.146 0.000 2.708 68 T HA -0.220 4.116 4.350 -0.023 0.000 0.266 68 T C 1.472 176.218 174.700 0.076 0.000 1.037 68 T CA 1.534 63.576 62.100 -0.097 0.000 1.146 68 T CB -0.418 68.331 68.868 -0.198 0.000 0.865 68 T HN 0.367 nan 8.240 nan 0.000 0.435 69 Y N 1.855 122.197 120.300 0.071 0.000 2.163 69 Y HA -0.114 4.422 4.550 -0.022 0.000 0.288 69 Y C 2.782 178.787 175.900 0.175 0.000 1.136 69 Y CA 1.597 59.813 58.100 0.195 0.000 1.147 69 Y CB -0.104 38.561 38.460 0.343 0.000 0.987 69 Y HN -0.030 nan 8.280 nan 0.000 0.509 70 R N 0.602 121.121 120.500 0.032 0.000 2.080 70 R HA -0.253 4.073 4.340 -0.023 0.000 0.236 70 R C 2.356 178.604 176.300 -0.086 0.000 1.137 70 R CA 2.192 58.283 56.100 -0.015 0.000 0.943 70 R CB -0.499 29.737 30.300 -0.106 0.000 0.846 70 R HN 0.540 nan 8.270 nan 0.000 0.431 71 E N 0.304 120.444 120.200 -0.100 0.000 2.031 71 E HA -0.224 4.112 4.350 -0.023 0.000 0.193 71 E C 2.114 178.661 176.600 -0.089 0.000 0.994 71 E CA 1.351 57.689 56.400 -0.103 0.000 0.800 71 E CB -0.135 29.489 29.700 -0.126 0.000 0.752 71 E HN 0.412 nan 8.360 nan 0.000 0.447 72 L N 0.757 121.928 121.223 -0.086 0.000 1.994 72 L HA -0.216 4.111 4.340 -0.023 0.000 0.208 72 L C 2.877 179.707 176.870 -0.067 0.000 1.071 72 L CA 1.603 56.402 54.840 -0.068 0.000 0.745 72 L CB -0.376 41.676 42.059 -0.012 0.000 0.892 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 R N -0.360 120.044 120.500 -0.161 0.000 2.096 73 R HA -0.256 4.070 4.340 -0.023 0.000 0.240 73 R C 2.312 178.657 176.300 0.075 0.000 1.139 73 R CA 1.974 58.008 56.100 -0.110 0.000 0.952 73 R CB -0.372 29.695 30.300 -0.388 0.000 0.854 73 R HN 0.297 nan 8.270 nan 0.000 0.436 74 L N 1.067 122.305 121.223 0.026 0.000 1.994 74 L HA -0.149 4.178 4.340 -0.023 0.000 0.208 74 L C 2.130 179.047 176.870 0.079 0.000 1.071 74 L CA 1.716 56.591 54.840 0.059 0.000 0.745 74 L CB -0.516 41.545 42.059 0.003 0.000 0.892 74 L HN 0.246 nan 8.230 nan 0.000 0.431 75 L N -0.874 120.364 121.223 0.025 0.000 2.141 75 L HA -0.214 4.112 4.340 -0.023 0.000 0.209 75 L C 2.523 179.416 176.870 0.039 0.000 1.094 75 L CA 1.149 56.002 54.840 0.021 0.000 0.763 75 L CB -0.577 41.465 42.059 -0.029 0.000 0.908 75 L HN 0.293 nan 8.230 nan 0.000 0.437 76 K N -0.835 119.579 120.400 0.024 0.000 2.211 76 K HA -0.154 4.153 4.320 -0.023 0.000 0.204 76 K C 1.506 177.974 176.600 -0.220 0.000 1.047 76 K CA 0.937 57.203 56.287 -0.035 0.000 0.935 76 K CB -0.031 32.426 32.500 -0.070 0.000 0.728 76 K HN 0.460 nan 8.250 nan 0.000 0.452 77 H N -1.212 117.858 119.070 -0.000 0.000 2.652 77 H HA 0.162 4.704 4.556 -0.023 0.000 0.274 77 H C -0.038 175.359 175.328 0.115 0.000 1.021 77 H CA 0.031 56.079 56.048 -0.001 0.000 1.187 77 H CB 0.539 30.261 29.762 -0.067 0.000 1.505 77 H HN 0.014 nan 8.280 nan 0.000 0.530 78 M N 1.564 121.283 119.600 0.198 0.000 2.111 78 M HA 0.201 4.668 4.480 -0.023 0.000 0.351 78 M C -0.164 176.242 176.300 0.177 0.000 1.214 78 M CA 0.169 55.636 55.300 0.279 0.000 1.120 78 M CB 0.722 33.444 32.600 0.203 0.000 1.443 78 M HN -0.074 nan 8.290 nan 0.000 0.429 79 K N 3.122 123.636 120.400 0.190 0.000 2.687 79 K HA 0.333 4.640 4.320 -0.023 0.000 0.197 79 K C -0.969 175.557 176.600 -0.124 0.000 1.049 79 K CA -0.337 55.976 56.287 0.043 0.000 1.030 79 K CB 1.370 33.912 32.500 0.070 0.000 1.261 79 K HN 0.580 nan 8.250 nan 0.000 0.565 80 H N 0.843 119.715 119.070 -0.331 0.000 3.085 80 H HA 0.088 4.631 4.556 -0.022 0.000 0.356 80 H C -0.049 175.120 175.328 -0.265 0.000 1.178 80 H CA -0.272 55.479 56.048 -0.494 0.000 1.214 80 H CB 1.790 30.899 29.762 -1.088 0.000 1.881 80 H HN 0.291 nan 8.280 nan 0.000 0.538 81 E N 2.148 122.085 120.200 -0.437 0.000 2.160 81 E HA -0.141 4.195 4.350 -0.023 0.000 0.195 81 E C 0.502 177.081 176.600 -0.035 0.000 0.991 81 E CA 1.671 57.954 56.400 -0.196 0.000 0.810 81 E CB 0.069 29.635 29.700 -0.222 0.000 0.742 81 E HN 0.546 nan 8.360 nan 0.000 0.466 82 N N -0.531 118.262 118.700 0.156 0.000 2.251 82 N HA 0.135 4.861 4.740 -0.023 0.000 0.217 82 N C -1.257 174.280 175.510 0.045 0.000 1.124 82 N CA -0.135 52.968 53.050 0.089 0.000 0.843 82 N CB 1.185 39.701 38.487 0.049 0.000 1.024 82 N HN -0.136 nan 8.380 nan 0.000 0.501 83 V N 0.963 120.912 119.914 0.060 0.000 2.789 83 V HA 0.292 4.398 4.120 -0.023 0.000 0.311 83 V C -0.114 175.991 176.094 0.018 0.000 1.073 83 V CA -1.185 61.125 62.300 0.016 0.000 0.921 83 V CB 2.207 34.035 31.823 0.007 0.000 1.009 83 V HN 0.008 nan 8.190 nan 0.000 0.426 84 I N 3.449 124.023 120.570 0.006 0.000 2.845 84 I HA 0.408 4.564 4.170 -0.023 0.000 0.296 84 I C 0.820 176.946 176.117 0.014 0.000 1.216 84 I CA 1.053 62.349 61.300 -0.005 0.000 1.438 84 I CB 0.433 38.401 38.000 -0.054 0.000 1.342 84 I HN 0.778 nan 8.210 nan 0.000 0.577 85 G N 7.072 115.885 108.800 0.021 0.000 2.511 85 G HA2 0.488 4.435 3.960 -0.023 0.000 0.318 85 G HA3 0.488 4.435 3.960 -0.023 0.000 0.318 85 G C -1.246 173.679 174.900 0.042 0.000 1.210 85 G CA -0.864 44.259 45.100 0.037 0.000 0.969 85 G HN 0.645 nan 8.290 nan 0.000 0.484 86 L N 1.737 123.001 121.223 0.069 0.000 2.260 86 L HA 0.208 4.534 4.340 -0.023 0.000 0.289 86 L C 0.648 177.619 176.870 0.169 0.000 1.057 86 L CA -0.725 54.157 54.840 0.069 0.000 0.811 86 L CB 1.479 43.573 42.059 0.059 0.000 1.184 86 L HN 0.412 nan 8.230 nan 0.000 0.429 87 L N 3.024 124.324 121.223 0.129 0.000 2.162 87 L HA 0.205 4.531 4.340 -0.023 0.000 0.205 87 L C 0.321 177.368 176.870 0.294 0.000 1.086 87 L CA 1.219 56.178 54.840 0.198 0.000 0.778 87 L CB -0.265 41.885 42.059 0.151 0.000 0.928 87 L HN 0.597 nan 8.230 nan 0.000 0.446 88 D N -2.630 117.818 120.400 0.081 0.000 2.663 88 D HA 0.395 5.021 4.640 -0.023 0.000 0.233 88 D C -1.610 174.466 176.300 -0.374 0.000 1.240 88 D CA -0.202 53.784 54.000 -0.023 0.000 0.774 88 D CB 2.144 43.128 40.800 0.307 0.000 1.443 88 D HN -0.283 nan 8.370 nan 0.000 0.441 89 V N 3.215 122.817 119.914 -0.518 0.000 2.808 89 V HA 0.915 5.021 4.120 -0.023 0.000 0.308 89 V C -1.580 174.518 176.094 0.007 0.000 1.099 89 V CA -0.453 61.628 62.300 -0.364 0.000 0.920 89 V CB 1.246 32.777 31.823 -0.486 0.000 1.014 89 V HN 0.531 nan 8.190 nan 0.000 0.425 90 F N 2.452 122.473 119.950 0.117 0.000 2.715 90 F HA 0.933 5.446 4.527 -0.023 0.000 0.318 90 F C -0.678 175.353 175.800 0.385 0.000 1.141 90 F CA -0.584 57.568 58.000 0.254 0.000 0.950 90 F CB 1.770 40.951 39.000 0.301 0.000 1.374 90 F HN 0.600 nan 8.300 nan 0.000 0.477 91 T N 0.797 115.786 114.554 0.725 0.000 2.956 91 T HA 0.451 4.788 4.350 -0.023 0.000 0.312 91 T C -2.419 172.487 174.700 0.343 0.000 1.151 91 T CA -1.653 60.815 62.100 0.614 0.000 1.024 91 T CB 1.918 71.192 68.868 0.675 0.000 1.140 91 T HN 0.522 nan 8.240 nan 0.000 0.473 92 P HA 0.133 nan 4.420 nan 0.000 0.222 92 P C 0.516 177.655 177.300 -0.268 0.000 1.147 92 P CA 0.273 63.083 63.100 -0.484 0.000 0.790 92 P CB -0.207 31.404 31.700 -0.149 0.000 0.780 93 A N 1.568 124.420 122.820 0.053 0.000 2.498 93 A HA 0.110 4.417 4.320 -0.023 0.000 0.239 93 A C 1.492 179.140 177.584 0.106 0.000 1.068 93 A CA -0.115 51.993 52.037 0.118 0.000 0.766 93 A CB 0.230 19.411 19.000 0.300 0.000 1.003 93 A HN 0.109 nan 8.150 nan 0.000 0.497 94 R N 1.104 121.642 120.500 0.064 0.000 2.308 94 R HA 0.133 4.459 4.340 -0.023 0.000 0.202 94 R C 0.266 176.634 176.300 0.112 0.000 0.898 94 R CA 0.930 57.074 56.100 0.075 0.000 1.046 94 R CB -1.008 29.311 30.300 0.031 0.000 1.026 94 R HN 0.875 nan 8.270 nan 0.000 0.512 95 S N -0.925 114.810 115.700 0.058 0.000 2.688 95 S HA 0.265 4.722 4.470 -0.023 0.000 0.275 95 S C 0.392 174.738 174.600 -0.425 0.000 1.175 95 S CA -0.884 57.294 58.200 -0.036 0.000 0.818 95 S CB 1.010 64.195 63.200 -0.026 0.000 1.157 95 S HN -0.010 nan 8.310 nan 0.000 0.482 96 L N 1.085 121.913 121.223 -0.658 0.000 2.141 96 L HA 0.155 4.481 4.340 -0.023 0.000 0.209 96 L C 2.115 178.798 176.870 -0.313 0.000 1.094 96 L CA 2.054 56.401 54.840 -0.822 0.000 0.763 96 L CB -1.019 40.718 42.059 -0.537 0.000 0.908 96 L HN 0.822 nan 8.230 nan 0.000 0.437 97 E N 0.160 120.250 120.200 -0.183 0.000 2.072 97 E HA -0.187 4.149 4.350 -0.023 0.000 0.191 97 E C 1.946 178.512 176.600 -0.057 0.000 0.985 97 E CA 1.510 57.853 56.400 -0.095 0.000 0.801 97 E CB -0.157 29.504 29.700 -0.064 0.000 0.750 97 E HN 0.581 nan 8.360 nan 0.000 0.452 98 E N -0.514 119.661 120.200 -0.041 0.000 2.489 98 E HA 0.024 4.360 4.350 -0.023 0.000 0.193 98 E C -0.393 176.243 176.600 0.059 0.000 1.057 98 E CA -0.281 56.120 56.400 0.003 0.000 0.866 98 E CB 0.006 29.711 29.700 0.009 0.000 0.916 98 E HN 0.090 nan 8.360 nan 0.000 0.500 99 F N 1.726 121.590 119.950 -0.143 0.000 2.468 99 F HA 0.170 4.683 4.527 -0.023 0.000 0.356 99 F C 0.511 176.329 175.800 0.030 0.000 1.167 99 F CA -0.075 57.873 58.000 -0.086 0.000 1.135 99 F CB 0.127 38.958 39.000 -0.281 0.000 1.197 99 F HN -0.143 nan 8.300 nan 0.000 0.569 100 N N 3.347 121.910 118.700 -0.228 0.000 2.082 100 N HA 0.055 4.781 4.740 -0.023 0.000 0.228 100 N C -1.185 174.209 175.510 -0.193 0.000 1.341 100 N CA 0.078 53.050 53.050 -0.131 0.000 0.873 100 N CB 0.724 39.190 38.487 -0.035 0.000 1.137 100 N HN 0.526 nan 8.380 nan 0.000 0.505 101 D N 0.808 121.061 120.400 -0.244 0.000 2.896 101 D HA 0.248 4.875 4.640 -0.023 0.000 0.241 101 D C -0.918 175.310 176.300 -0.119 0.000 1.188 101 D CA -0.315 53.553 54.000 -0.220 0.000 0.879 101 D CB 3.430 44.184 40.800 -0.076 0.000 1.553 101 D HN -0.212 nan 8.370 nan 0.000 0.515 102 V N 1.882 121.634 119.914 -0.270 0.000 2.656 102 V HA 0.631 4.737 4.120 -0.023 0.000 0.307 102 V C -2.002 173.855 176.094 -0.395 0.000 1.051 102 V CA -0.346 61.892 62.300 -0.104 0.000 0.893 102 V CB 1.598 33.448 31.823 0.044 0.000 0.999 102 V HN 0.420 nan 8.190 nan 0.000 0.426 103 Y N 5.474 125.515 120.300 -0.431 0.000 2.376 103 Y HA 0.719 5.255 4.550 -0.023 0.000 0.340 103 Y C -0.104 175.420 175.900 -0.626 0.000 0.965 103 Y CA -0.850 56.871 58.100 -0.632 0.000 1.078 103 Y CB 2.079 39.876 38.460 -1.105 0.000 1.193 103 Y HN 0.570 nan 8.280 nan 0.000 0.452 104 L N 3.854 124.915 121.223 -0.270 0.000 2.329 104 L HA 0.805 5.131 4.340 -0.023 0.000 0.279 104 L C -0.965 175.800 176.870 -0.174 0.000 1.014 104 L CA -1.156 53.544 54.840 -0.234 0.000 0.814 104 L CB 1.805 43.753 42.059 -0.185 0.000 1.257 104 L HN 0.323 nan 8.230 nan 0.000 0.424 105 V N 1.189 121.011 119.914 -0.155 0.000 2.588 105 V HA 0.712 4.818 4.120 -0.023 0.000 0.304 105 V C -0.048 176.022 176.094 -0.041 0.000 1.042 105 V CA -0.383 61.857 62.300 -0.100 0.000 0.877 105 V CB 2.155 33.914 31.823 -0.108 0.000 0.996 105 V HN 0.949 nan 8.190 nan 0.000 0.425 106 T N -0.362 114.182 114.554 -0.017 0.000 2.841 106 T HA 0.448 4.784 4.350 -0.023 0.000 0.296 106 T C -0.522 174.227 174.700 0.082 0.000 1.166 106 T CA -0.671 61.445 62.100 0.028 0.000 1.007 106 T CB 1.566 70.425 68.868 -0.016 0.000 1.253 106 T HN 0.727 nan 8.240 nan 0.000 0.511 107 H N 0.688 119.762 119.070 0.007 0.000 2.928 107 H HA 0.215 4.757 4.556 -0.023 0.000 0.338 107 H C -0.370 174.972 175.328 0.023 0.000 1.047 107 H CA -0.486 55.574 56.048 0.020 0.000 1.435 107 H CB 0.637 30.413 29.762 0.023 0.000 1.428 107 H HN 0.494 nan 8.280 nan 0.000 0.590 108 L N 6.220 127.237 121.223 -0.342 0.000 2.462 108 L HA 0.035 4.362 4.340 -0.023 0.000 0.272 108 L C 0.211 176.930 176.870 -0.251 0.000 1.166 108 L CA 0.389 55.095 54.840 -0.224 0.000 0.880 108 L CB 0.457 42.427 42.059 -0.148 0.000 1.142 108 L HN 0.649 nan 8.230 nan 0.000 0.473 109 M N 5.081 124.657 119.600 -0.042 0.000 2.146 109 M HA 0.267 4.734 4.480 -0.023 0.000 0.352 109 M C 0.820 177.146 176.300 0.043 0.000 1.343 109 M CA 0.356 55.691 55.300 0.058 0.000 1.115 109 M CB 1.054 33.827 32.600 0.289 0.000 1.657 109 M HN 0.815 nan 8.290 nan 0.000 0.471 110 G N 4.059 112.868 108.800 0.014 0.000 2.572 110 G HA2 0.301 4.247 3.960 -0.023 0.000 0.214 110 G HA3 0.301 4.247 3.960 -0.023 0.000 0.214 110 G C 0.077 174.985 174.900 0.012 0.000 1.246 110 G CA 0.443 45.549 45.100 0.011 0.000 0.835 110 G HN 0.809 nan 8.290 nan 0.000 0.551 111 A N 0.547 123.380 122.820 0.022 0.000 2.312 111 A HA 0.629 4.935 4.320 -0.023 0.000 0.328 111 A C -0.615 176.972 177.584 0.004 0.000 1.158 111 A CA -0.284 51.757 52.037 0.006 0.000 0.821 111 A CB 1.151 20.163 19.000 0.021 0.000 1.170 111 A HN 0.482 nan 8.150 nan 0.000 0.490 112 D N 0.623 120.997 120.400 -0.042 0.000 2.494 112 D HA 0.328 4.954 4.640 -0.023 0.000 0.259 112 D C 0.751 177.030 176.300 -0.035 0.000 1.109 112 D CA -0.738 53.232 54.000 -0.049 0.000 1.040 112 D CB 0.395 41.103 40.800 -0.152 0.000 1.175 112 D HN 0.203 nan 8.370 nan 0.000 0.584 113 L N 0.426 121.624 121.223 -0.042 0.000 2.131 113 L HA -0.038 4.288 4.340 -0.023 0.000 0.210 113 L C 1.551 178.395 176.870 -0.043 0.000 1.092 113 L CA 1.802 56.615 54.840 -0.044 0.000 0.759 113 L CB -1.405 40.615 42.059 -0.065 0.000 0.903 113 L HN 0.585 nan 8.230 nan 0.000 0.435 114 N N -0.298 118.371 118.700 -0.051 0.000 2.309 114 N HA -0.185 4.541 4.740 -0.023 0.000 0.182 114 N C 1.557 177.057 175.510 -0.017 0.000 1.018 114 N CA 1.480 54.514 53.050 -0.026 0.000 0.876 114 N CB -0.189 38.282 38.487 -0.027 0.000 0.972 114 N HN 0.524 nan 8.380 nan 0.000 0.434 115 N N -0.637 118.047 118.700 -0.027 0.000 2.289 115 N HA -0.028 4.698 4.740 -0.023 0.000 0.184 115 N C 1.313 176.822 175.510 -0.001 0.000 1.016 115 N CA 0.770 53.812 53.050 -0.014 0.000 0.872 115 N CB 0.138 38.615 38.487 -0.016 0.000 0.973 115 N HN 0.296 nan 8.380 nan 0.000 0.433 116 I N 0.047 120.614 120.570 -0.004 0.000 2.429 116 I HA -0.117 4.039 4.170 -0.023 0.000 0.247 116 I C 2.280 178.387 176.117 -0.018 0.000 1.099 116 I CA 0.641 61.940 61.300 -0.001 0.000 1.422 116 I CB -0.308 37.691 38.000 -0.002 0.000 1.112 116 I HN 0.088 nan 8.210 nan 0.000 0.430 117 V N -0.770 119.128 119.914 -0.026 0.000 2.594 117 V HA -0.184 3.922 4.120 -0.023 0.000 0.253 117 V C 1.994 178.084 176.094 -0.006 0.000 1.069 117 V CA 1.570 63.856 62.300 -0.024 0.000 1.082 117 V CB -0.806 31.008 31.823 -0.016 0.000 0.680 117 V HN 0.330 nan 8.190 nan 0.000 0.469 118 K N -0.472 119.930 120.400 0.003 0.000 2.418 118 K HA 0.089 4.395 4.320 -0.023 0.000 0.195 118 K C 1.994 178.599 176.600 0.009 0.000 1.035 118 K CA 1.087 57.379 56.287 0.009 0.000 1.003 118 K CB -0.052 32.457 32.500 0.014 0.000 0.793 118 K HN 0.745 nan 8.250 nan 0.000 0.494 119 C N 0.624 119.931 119.300 0.010 0.000 2.791 119 C HA 0.127 4.573 4.460 -0.023 0.000 0.288 119 C C 0.265 175.268 174.990 0.021 0.000 1.271 119 C CA -0.093 58.935 59.018 0.017 0.000 1.726 119 C CB -0.181 27.574 27.740 0.024 0.000 2.145 119 C HN 0.399 nan 8.230 nan 0.000 0.572 120 Q N 0.055 119.866 119.800 0.017 0.000 2.522 120 Q HA 0.326 4.652 4.340 -0.023 0.000 0.285 120 Q C -1.582 174.426 176.000 0.013 0.000 0.982 120 Q CA -0.697 55.120 55.803 0.025 0.000 0.805 120 Q CB 0.987 29.755 28.738 0.050 0.000 1.457 120 Q HN 0.227 nan 8.270 nan 0.000 0.394 121 K N 1.980 122.393 120.400 0.021 0.000 2.250 121 K HA 0.209 4.515 4.320 -0.023 0.000 0.285 121 K C -0.692 175.926 176.600 0.030 0.000 1.097 121 K CA -0.552 55.745 56.287 0.017 0.000 0.913 121 K CB 0.420 32.932 32.500 0.020 0.000 1.179 121 K HN 0.446 nan 8.250 nan 0.000 0.462 122 L N 3.890 125.114 121.223 0.002 0.000 2.453 122 L HA 0.050 4.377 4.340 -0.023 0.000 0.272 122 L C 1.217 178.126 176.870 0.066 0.000 1.182 122 L CA 0.441 55.283 54.840 0.003 0.000 0.858 122 L CB 0.313 42.298 42.059 -0.124 0.000 1.120 122 L HN 0.755 nan 8.230 nan 0.000 0.474 123 T N -1.520 113.115 114.554 0.135 0.000 2.816 123 T HA 0.106 4.442 4.350 -0.023 0.000 0.282 123 T C 0.962 175.750 174.700 0.146 0.000 0.993 123 T CA -0.495 61.681 62.100 0.127 0.000 0.994 123 T CB 0.967 69.912 68.868 0.129 0.000 1.025 123 T HN 0.571 nan 8.240 nan 0.000 0.529 124 D N -0.116 120.362 120.400 0.131 0.000 2.149 124 D HA -0.156 4.470 4.640 -0.023 0.000 0.198 124 D C 1.664 178.065 176.300 0.169 0.000 0.990 124 D CA 1.589 55.685 54.000 0.160 0.000 0.839 124 D CB -0.356 40.533 40.800 0.149 0.000 0.948 124 D HN 0.823 nan 8.370 nan 0.000 0.460 125 D N -1.795 118.699 120.400 0.156 0.000 2.183 125 D HA -0.162 4.464 4.640 -0.023 0.000 0.203 125 D C 1.941 178.403 176.300 0.270 0.000 0.969 125 D CA 1.023 55.131 54.000 0.181 0.000 0.842 125 D CB -0.148 40.731 40.800 0.131 0.000 0.957 125 D HN 0.432 nan 8.370 nan 0.000 0.484 126 H N -1.030 118.123 119.070 0.139 0.000 2.357 126 H HA -0.058 4.486 4.556 -0.019 0.000 0.301 126 H C 1.958 177.382 175.328 0.159 0.000 1.082 126 H CA 1.151 57.294 56.048 0.159 0.000 1.342 126 H CB 0.307 30.139 29.762 0.116 0.000 1.389 126 H HN 0.041 nan 8.280 nan 0.000 0.511 127 V N 1.020 121.071 119.914 0.229 0.000 2.343 127 V HA -0.285 3.821 4.120 -0.023 0.000 0.247 127 V C 2.283 178.536 176.094 0.264 0.000 1.051 127 V CA 1.925 64.336 62.300 0.185 0.000 1.036 127 V CB -0.600 31.331 31.823 0.180 0.000 0.654 127 V HN 0.508 nan 8.190 nan 0.000 0.451 128 Q N -0.969 118.960 119.800 0.215 0.000 2.030 128 Q HA -0.236 4.090 4.340 -0.023 0.000 0.204 128 Q C 2.206 178.320 176.000 0.190 0.000 0.986 128 Q CA 2.245 58.140 55.803 0.153 0.000 0.843 128 Q CB -0.353 28.374 28.738 -0.017 0.000 0.904 128 Q HN 0.610 nan 8.270 nan 0.000 0.420 129 F N 0.953 120.767 119.950 -0.227 0.000 2.095 129 F HA -0.226 4.293 4.527 -0.013 0.000 0.298 129 F C 1.771 177.487 175.800 -0.140 0.000 1.104 129 F CA 1.025 58.717 58.000 -0.513 0.000 1.232 129 F CB -0.288 38.497 39.000 -0.359 0.000 0.987 129 F HN 0.028 nan 8.300 nan 0.000 0.475 130 L N 0.206 121.390 121.223 -0.065 0.000 1.994 130 L HA -0.226 4.100 4.340 -0.023 0.000 0.208 130 L C 2.467 179.265 176.870 -0.119 0.000 1.071 130 L CA 1.430 56.183 54.840 -0.144 0.000 0.745 130 L CB -1.439 40.603 42.059 -0.028 0.000 0.892 130 L HN 0.122 nan 8.230 nan 0.000 0.431 131 I N -1.780 118.810 120.570 0.033 0.000 2.315 131 I HA -0.306 3.851 4.170 -0.023 0.000 0.248 131 I C 2.497 178.514 176.117 -0.167 0.000 1.117 131 I CA 1.056 62.387 61.300 0.053 0.000 1.404 131 I CB -1.356 36.823 38.000 0.299 0.000 1.071 131 I HN 0.276 nan 8.210 nan 0.000 0.419 132 Y N 2.418 122.486 120.300 -0.388 0.000 2.081 132 Y HA -0.322 4.217 4.550 -0.019 0.000 0.280 132 Y C 2.747 178.385 175.900 -0.437 0.000 1.163 132 Y CA 2.109 59.770 58.100 -0.732 0.000 1.135 132 Y CB -0.440 37.708 38.460 -0.521 0.000 0.970 132 Y HN 0.243 nan 8.280 nan 0.000 0.498 133 Q N -0.219 119.325 119.800 -0.426 0.000 2.119 133 Q HA -0.153 4.174 4.340 -0.023 0.000 0.201 133 Q C 2.360 178.151 176.000 -0.347 0.000 0.972 133 Q CA 1.868 57.422 55.803 -0.413 0.000 0.847 133 Q CB -0.181 28.321 28.738 -0.394 0.000 0.903 133 Q HN 0.584 nan 8.270 nan 0.000 0.433 134 I N 0.542 120.933 120.570 -0.298 0.000 2.179 134 I HA -0.301 3.855 4.170 -0.023 0.000 0.242 134 I C 2.108 178.060 176.117 -0.276 0.000 1.088 134 I CA 1.190 62.347 61.300 -0.240 0.000 1.357 134 I CB -0.221 37.671 38.000 -0.180 0.000 1.051 134 I HN 0.209 nan 8.210 nan 0.000 0.409 135 L N 0.045 121.064 121.223 -0.340 0.000 2.156 135 L HA -0.152 4.175 4.340 -0.023 0.000 0.208 135 L C 2.742 179.401 176.870 -0.352 0.000 1.095 135 L CA 0.970 55.614 54.840 -0.327 0.000 0.770 135 L CB -0.456 41.383 42.059 -0.368 0.000 0.914 135 L HN 0.212 nan 8.230 nan 0.000 0.439 136 R N 0.146 120.368 120.500 -0.464 0.000 2.062 136 R HA -0.103 4.223 4.340 -0.023 0.000 0.229 136 R C 2.271 178.436 176.300 -0.226 0.000 1.128 136 R CA 1.360 57.251 56.100 -0.349 0.000 0.960 136 R CB -0.425 29.589 30.300 -0.476 0.000 0.855 136 R HN 0.339 nan 8.270 nan 0.000 0.432 137 G N 1.081 109.728 108.800 -0.255 0.000 2.418 137 G HA2 -0.245 3.701 3.960 -0.023 0.000 0.217 137 G HA3 -0.245 3.701 3.960 -0.023 0.000 0.217 137 G C 1.271 175.989 174.900 -0.303 0.000 1.158 137 G CA 0.411 45.279 45.100 -0.386 0.000 0.771 137 G HN 0.224 nan 8.290 nan 0.000 0.545 138 L N 0.743 121.789 121.223 -0.294 0.000 2.093 138 L HA 0.081 4.407 4.340 -0.023 0.000 0.208 138 L C 2.723 179.347 176.870 -0.411 0.000 1.085 138 L CA 1.985 56.576 54.840 -0.415 0.000 0.755 138 L CB -0.440 41.343 42.059 -0.459 0.000 0.904 138 L HN 0.273 nan 8.230 nan 0.000 0.435 139 K N -1.625 118.638 120.400 -0.229 0.000 2.063 139 K HA -0.294 4.013 4.320 -0.023 0.000 0.208 139 K C 2.321 178.907 176.600 -0.023 0.000 1.048 139 K CA 2.037 58.276 56.287 -0.081 0.000 0.928 139 K CB -0.453 32.032 32.500 -0.025 0.000 0.713 139 K HN 0.352 nan 8.250 nan 0.000 0.442 140 Y N 1.285 121.455 120.300 -0.216 0.000 2.163 140 Y HA -0.157 4.380 4.550 -0.022 0.000 0.288 140 Y C 1.907 177.736 175.900 -0.119 0.000 1.136 140 Y CA 1.676 59.661 58.100 -0.193 0.000 1.147 140 Y CB -0.139 38.031 38.460 -0.482 0.000 0.987 140 Y HN 0.009 nan 8.280 nan 0.000 0.509 141 I N -0.334 120.203 120.570 -0.056 0.000 2.127 141 I HA -0.409 3.747 4.170 -0.023 0.000 0.241 141 I C 2.301 178.440 176.117 0.037 0.000 1.075 141 I CA 2.029 63.305 61.300 -0.039 0.000 1.334 141 I CB -0.636 37.364 38.000 -0.000 0.000 1.040 141 I HN 0.363 nan 8.210 nan 0.000 0.405 142 H N -0.203 118.839 119.070 -0.046 0.000 2.421 142 H HA -0.139 4.403 4.556 -0.022 0.000 0.298 142 H C 2.487 177.785 175.328 -0.051 0.000 1.087 142 H CA 1.257 57.287 56.048 -0.030 0.000 1.330 142 H CB 0.014 29.772 29.762 -0.006 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.526 143 S N 0.609 116.335 115.700 0.043 0.000 2.474 143 S HA -0.023 4.433 4.470 -0.023 0.000 0.235 143 S C 2.043 176.605 174.600 -0.063 0.000 0.997 143 S CA 0.578 58.767 58.200 -0.018 0.000 0.949 143 S CB 0.038 63.212 63.200 -0.044 0.000 0.766 143 S HN 0.412 nan 8.310 nan 0.000 0.517 144 A N 0.826 123.585 122.820 -0.102 0.000 2.251 144 A HA 0.291 4.597 4.320 -0.023 0.000 0.209 144 A C 0.909 178.476 177.584 -0.027 0.000 1.187 144 A CA 0.582 52.568 52.037 -0.084 0.000 0.823 144 A CB -0.562 18.358 19.000 -0.134 0.000 0.846 144 A HN 0.476 nan 8.150 nan 0.000 0.486 145 D N -1.435 118.959 120.400 -0.011 0.000 3.017 145 D HA -0.130 4.496 4.640 -0.023 0.000 0.220 145 D C -0.543 175.746 176.300 -0.019 0.000 1.141 145 D CA 0.594 54.584 54.000 -0.016 0.000 0.848 145 D CB -1.369 39.423 40.800 -0.013 0.000 1.102 145 D HN 0.240 nan 8.370 nan 0.000 0.427 146 I N 1.250 121.828 120.570 0.013 0.000 2.392 146 I HA 0.411 4.567 4.170 -0.023 0.000 0.295 146 I C 1.065 177.238 176.117 0.093 0.000 0.985 146 I CA -0.787 60.526 61.300 0.023 0.000 1.221 146 I CB 1.307 39.319 38.000 0.020 0.000 1.366 146 I HN -0.016 nan 8.210 nan 0.000 0.467 147 I N 4.912 125.523 120.570 0.068 0.000 2.377 147 I HA 0.208 4.365 4.170 -0.023 0.000 0.293 147 I C 1.319 177.533 176.117 0.163 0.000 0.987 147 I CA -0.476 60.907 61.300 0.138 0.000 1.185 147 I CB 1.493 39.570 38.000 0.127 0.000 1.341 147 I HN 0.594 nan 8.210 nan 0.000 0.455 148 H N 5.674 124.833 119.070 0.147 0.000 2.299 148 H HA -0.042 4.500 4.556 -0.023 0.000 0.302 148 H C 1.074 176.448 175.328 0.078 0.000 1.078 148 H CA 2.217 58.318 56.048 0.087 0.000 1.323 148 H CB 0.255 30.057 29.762 0.066 0.000 1.381 148 H HN 0.625 nan 8.280 nan 0.000 0.498 149 R N -1.932 118.742 120.500 0.290 0.000 3.746 149 R HA -0.180 4.147 4.340 -0.023 0.000 0.465 149 R C -0.249 176.168 176.300 0.196 0.000 0.725 149 R CA 1.335 57.541 56.100 0.178 0.000 1.545 149 R CB -1.631 28.754 30.300 0.142 0.000 2.197 149 R HN 0.370 nan 8.270 nan 0.000 0.438 150 D N 0.435 121.070 120.400 0.392 0.000 2.895 150 D HA 0.262 4.888 4.640 -0.023 0.000 0.350 150 D C -0.656 175.773 176.300 0.214 0.000 1.389 150 D CA -0.177 53.995 54.000 0.288 0.000 0.812 150 D CB 0.341 41.269 40.800 0.212 0.000 1.164 150 D HN 0.113 nan 8.370 nan 0.000 0.455 151 L N 1.896 123.137 121.223 0.030 0.000 2.410 151 L HA 0.218 4.544 4.340 -0.023 0.000 0.273 151 L C 0.445 177.214 176.870 -0.169 0.000 1.144 151 L CA 0.527 55.211 54.840 -0.259 0.000 0.863 151 L CB 0.323 42.225 42.059 -0.260 0.000 1.140 151 L HN 0.090 nan 8.230 nan 0.000 0.463 152 K N 2.481 122.713 120.400 -0.279 0.000 2.597 152 K HA 0.409 4.716 4.320 -0.023 0.000 0.282 152 K C -2.766 173.586 176.600 -0.414 0.000 0.975 152 K CA -1.595 54.351 56.287 -0.567 0.000 0.867 152 K CB 1.267 33.509 32.500 -0.430 0.000 1.465 152 K HN -0.068 nan 8.250 nan 0.000 0.417 153 P HA -0.246 nan 4.420 nan 0.000 0.216 153 P C 1.249 178.456 177.300 -0.155 0.000 1.150 153 P CA 1.892 64.850 63.100 -0.237 0.000 0.843 153 P CB 0.081 31.680 31.700 -0.168 0.000 0.787 154 S N -1.880 113.724 115.700 -0.160 0.000 2.515 154 S HA -0.068 4.389 4.470 -0.023 0.000 0.231 154 S C 1.458 175.979 174.600 -0.132 0.000 0.987 154 S CA 0.883 58.972 58.200 -0.185 0.000 0.936 154 S CB -1.342 61.747 63.200 -0.185 0.000 0.766 154 S HN 0.222 nan 8.310 nan 0.000 0.528 155 N N 0.430 119.160 118.700 0.049 0.000 2.268 155 N HA 0.337 5.064 4.740 -0.023 0.000 0.204 155 N C -0.986 174.661 175.510 0.229 0.000 1.124 155 N CA -0.055 53.183 53.050 0.313 0.000 0.838 155 N CB 0.222 38.827 38.487 0.196 0.000 0.994 155 N HN 0.369 nan 8.380 nan 0.000 0.489 156 L N 1.208 122.501 121.223 0.116 0.000 2.345 156 L HA 0.535 4.861 4.340 -0.023 0.000 0.274 156 L C -0.469 176.452 176.870 0.085 0.000 0.999 156 L CA -0.792 54.079 54.840 0.051 0.000 0.849 156 L CB 1.576 43.604 42.059 -0.052 0.000 1.220 156 L HN -0.074 nan 8.230 nan 0.000 0.422 157 A N 3.857 126.760 122.820 0.139 0.000 2.366 157 A HA 0.686 4.992 4.320 -0.023 0.000 0.272 157 A C -0.275 177.346 177.584 0.061 0.000 1.135 157 A CA -0.281 51.835 52.037 0.132 0.000 0.804 157 A CB 0.721 19.825 19.000 0.172 0.000 1.064 157 A HN 0.421 nan 8.150 nan 0.000 0.499 158 V N 4.655 124.600 119.914 0.052 0.000 2.483 158 V HA 0.262 4.368 4.120 -0.023 0.000 0.297 158 V C -0.121 176.012 176.094 0.066 0.000 1.027 158 V CA -0.997 61.330 62.300 0.046 0.000 0.855 158 V CB 1.366 33.214 31.823 0.042 0.000 0.995 158 V HN 1.093 nan 8.190 nan 0.000 0.424 159 N N 3.398 122.144 118.700 0.077 0.000 2.366 159 N HA 0.169 4.896 4.740 -0.023 0.000 0.277 159 N C 0.769 176.332 175.510 0.089 0.000 1.275 159 N CA -0.482 52.619 53.050 0.086 0.000 0.964 159 N CB 0.535 39.082 38.487 0.100 0.000 1.167 159 N HN 0.545 nan 8.380 nan 0.000 0.568 160 E N -1.102 119.147 120.200 0.082 0.000 2.209 160 E HA -0.134 4.202 4.350 -0.023 0.000 0.196 160 E C 0.044 176.691 176.600 0.077 0.000 0.993 160 E CA 1.402 57.846 56.400 0.073 0.000 0.819 160 E CB -0.251 29.485 29.700 0.061 0.000 0.745 160 E HN 0.560 nan 8.360 nan 0.000 0.477 161 D N -0.509 119.946 120.400 0.092 0.000 2.325 161 D HA 0.080 4.706 4.640 -0.023 0.000 0.225 161 D C -0.069 176.340 176.300 0.182 0.000 1.096 161 D CA 0.144 54.206 54.000 0.104 0.000 0.844 161 D CB 0.087 40.944 40.800 0.096 0.000 0.925 161 D HN 0.130 nan 8.370 nan 0.000 0.513 162 C N 1.382 120.791 119.300 0.182 0.000 4.358 162 C HA -0.169 4.277 4.460 -0.023 0.000 0.287 162 C C 0.526 175.618 174.990 0.170 0.000 1.414 162 C CA -0.144 59.021 59.018 0.244 0.000 1.949 162 C CB -2.575 25.383 27.740 0.364 0.000 1.274 162 C HN 0.385 nan 8.230 nan 0.000 0.793 163 E N 0.130 120.407 120.200 0.129 0.000 2.223 163 E HA 0.487 4.824 4.350 -0.023 0.000 0.282 163 E C -0.041 176.546 176.600 -0.021 0.000 1.046 163 E CA -0.034 56.386 56.400 0.033 0.000 0.857 163 E CB 1.007 30.758 29.700 0.085 0.000 1.055 163 E HN 0.615 nan 8.360 nan 0.000 0.409 164 L N 3.072 124.232 121.223 -0.105 0.000 2.334 164 L HA 0.490 4.816 4.340 -0.023 0.000 0.276 164 L C -1.054 175.780 176.870 -0.060 0.000 1.014 164 L CA -0.618 54.172 54.840 -0.084 0.000 0.815 164 L CB 1.012 42.983 42.059 -0.146 0.000 1.268 164 L HN 0.384 nan 8.230 nan 0.000 0.428 165 K N 5.592 125.979 120.400 -0.022 0.000 2.427 165 K HA 0.513 4.819 4.320 -0.023 0.000 0.252 165 K C -1.265 175.330 176.600 -0.009 0.000 0.931 165 K CA -0.661 55.621 56.287 -0.009 0.000 0.793 165 K CB 2.519 35.029 32.500 0.016 0.000 1.211 165 K HN 0.535 nan 8.250 nan 0.000 0.426 166 I N 4.457 125.014 120.570 -0.022 0.000 2.371 166 I HA 0.196 4.352 4.170 -0.023 0.000 0.290 166 I C -0.344 175.786 176.117 0.021 0.000 1.028 166 I CA -0.415 60.879 61.300 -0.011 0.000 1.345 166 I CB 0.288 38.268 38.000 -0.032 0.000 1.407 166 I HN 0.280 nan 8.210 nan 0.000 0.501 167 L N 5.251 126.494 121.223 0.033 0.000 2.183 167 L HA 0.591 4.917 4.340 -0.023 0.000 0.253 167 L C -0.522 176.384 176.870 0.059 0.000 1.048 167 L CA -0.660 54.140 54.840 -0.068 0.000 0.890 167 L CB 1.069 42.893 42.059 -0.392 0.000 1.476 167 L HN 0.379 nan 8.230 nan 0.000 0.455 168 D N -0.760 119.584 120.400 -0.092 0.000 2.421 168 D HA 0.295 4.921 4.640 -0.023 0.000 0.254 168 D C -0.092 176.146 176.300 -0.102 0.000 1.238 168 D CA -0.272 53.714 54.000 -0.023 0.000 0.919 168 D CB 0.912 41.633 40.800 -0.131 0.000 1.152 168 D HN 0.286 nan 8.370 nan 0.000 0.552 169 F N 1.343 121.301 119.950 0.013 0.000 2.748 169 F HA 0.189 4.702 4.527 -0.024 0.000 0.299 169 F C 2.004 177.795 175.800 -0.015 0.000 1.154 169 F CA 0.191 58.189 58.000 -0.004 0.000 1.446 169 F CB 0.162 39.160 39.000 -0.003 0.000 1.112 169 F HN 0.359 nan 8.300 nan 0.000 0.584 170 G N 1.354 110.234 108.800 0.134 0.000 2.305 170 G HA2 0.328 4.274 3.960 -0.023 0.000 0.243 170 G HA3 0.328 4.274 3.960 -0.023 0.000 0.243 170 G C -0.388 174.529 174.900 0.027 0.000 1.288 170 G CA -0.102 45.038 45.100 0.068 0.000 0.901 170 G HN 0.152 nan 8.290 nan 0.000 0.516 184 A N 2.152 124.422 122.820 -0.916 0.000 2.366 184 A HA 0.608 4.914 4.320 -0.023 0.000 0.272 184 A C 1.391 178.763 177.584 -0.355 0.000 1.135 184 A CA 0.580 52.124 52.037 -0.821 0.000 0.804 184 A CB 0.836 19.032 19.000 -1.339 0.000 1.064 184 A HN 0.755 nan 8.150 nan 0.000 0.499 185 T N 1.619 116.101 114.554 -0.120 0.000 2.699 185 T HA -0.242 4.094 4.350 -0.023 0.000 0.268 185 T C 2.096 176.862 174.700 0.111 0.000 1.036 185 T CA 2.189 64.330 62.100 0.068 0.000 1.147 185 T CB -0.317 68.579 68.868 0.047 0.000 0.862 185 T HN 0.862 nan 8.240 nan 0.000 0.446 186 R N -0.046 120.453 120.500 -0.000 0.000 2.139 186 R HA -0.150 4.177 4.340 -0.023 0.000 0.243 186 R C 1.917 178.308 176.300 0.151 0.000 1.145 186 R CA 1.693 57.817 56.100 0.041 0.000 0.976 186 R CB -0.713 29.643 30.300 0.095 0.000 0.866 186 R HN 0.387 nan 8.270 nan 0.000 0.449 187 W N 0.382 121.686 121.300 0.006 0.000 2.392 187 W HA -0.065 4.581 4.660 -0.023 0.000 0.279 187 W C 0.876 177.192 176.519 -0.339 0.000 1.225 187 W CA 0.418 57.637 57.345 -0.210 0.000 1.233 187 W CB -0.560 28.639 29.460 -0.435 0.000 1.122 187 W HN 0.195 nan 8.180 nan 0.000 0.561 188 Y N -0.987 119.534 120.300 0.367 0.000 2.481 188 Y HA 0.249 4.786 4.550 -0.023 0.000 0.247 188 Y C 1.160 177.255 175.900 0.325 0.000 1.151 188 Y CA -0.568 57.720 58.100 0.314 0.000 1.238 188 Y CB -0.215 38.366 38.460 0.202 0.000 1.179 188 Y HN -0.359 nan 8.280 nan 0.000 0.524 189 R N 1.796 122.483 120.500 0.312 0.000 2.308 189 R HA 0.604 4.930 4.340 -0.023 0.000 0.305 189 R C 0.089 176.347 176.300 -0.070 0.000 1.053 189 R CA -0.276 55.893 56.100 0.115 0.000 0.957 189 R CB 0.514 30.800 30.300 -0.024 0.000 1.022 189 R HN 0.183 nan 8.270 nan 0.000 0.461 190 A N 6.462 129.146 122.820 -0.226 0.000 2.498 190 A HA 0.176 4.482 4.320 -0.023 0.000 0.239 190 A C -1.567 175.589 177.584 -0.715 0.000 1.068 190 A CA -1.155 50.454 52.037 -0.713 0.000 0.766 190 A CB 0.036 18.777 19.000 -0.432 0.000 1.003 190 A HN 0.793 nan 8.150 nan 0.000 0.497 191 P HA -0.225 nan 4.420 nan 0.000 0.216 191 P C 1.138 178.206 177.300 -0.387 0.000 1.150 191 P CA 1.646 64.383 63.100 -0.605 0.000 0.837 191 P CB 0.001 31.315 31.700 -0.643 0.000 0.786 192 E N 0.537 120.454 120.200 -0.471 0.000 2.204 192 E HA -0.155 4.182 4.350 -0.023 0.000 0.195 192 E C 2.070 178.617 176.600 -0.088 0.000 0.990 192 E CA 1.036 57.228 56.400 -0.346 0.000 0.821 192 E CB -1.186 28.035 29.700 -0.799 0.000 0.750 192 E HN 0.316 nan 8.360 nan 0.000 0.477 193 I N 0.750 121.161 120.570 -0.264 0.000 2.286 193 I HA -0.191 3.965 4.170 -0.023 0.000 0.245 193 I C 2.758 178.830 176.117 -0.074 0.000 1.104 193 I CA 1.039 62.205 61.300 -0.223 0.000 1.397 193 I CB -0.287 37.483 38.000 -0.384 0.000 1.072 193 I HN 0.019 nan 8.210 nan 0.000 0.417 194 M N 0.001 119.511 119.600 -0.151 0.000 2.374 194 M HA -0.114 4.353 4.480 -0.023 0.000 0.264 194 M C 1.734 178.051 176.300 0.029 0.000 1.067 194 M CA 1.389 56.615 55.300 -0.123 0.000 1.103 194 M CB -0.079 32.327 32.600 -0.323 0.000 1.402 194 M HN 0.254 nan 8.290 nan 0.000 0.444 195 L N -0.172 121.094 121.223 0.072 0.000 2.611 195 L HA 0.099 4.425 4.340 -0.023 0.000 0.229 195 L C 0.288 177.250 176.870 0.153 0.000 1.137 195 L CA -0.235 54.691 54.840 0.144 0.000 0.901 195 L CB -0.457 41.769 42.059 0.279 0.000 1.098 195 L HN 0.391 nan 8.230 nan 0.000 0.456 196 N N 0.262 119.059 118.700 0.161 0.000 2.738 196 N HA -0.249 4.477 4.740 -0.023 0.000 0.249 196 N C -0.301 175.314 175.510 0.176 0.000 1.047 196 N CA 0.221 53.359 53.050 0.148 0.000 0.707 196 N CB -0.837 37.690 38.487 0.066 0.000 0.937 196 N HN 0.331 nan 8.380 nan 0.000 0.545 197 W N 0.790 122.131 121.300 0.068 0.000 2.193 197 W HA 0.007 4.654 4.660 -0.022 0.000 0.338 197 W C 1.887 178.452 176.519 0.077 0.000 1.310 197 W CA 0.143 57.531 57.345 0.072 0.000 1.243 197 W CB 0.224 29.740 29.460 0.093 0.000 1.165 197 W HN 0.437 nan 8.180 nan 0.000 0.566 198 M N 4.282 123.924 119.600 0.070 0.000 2.180 198 M HA -0.182 4.284 4.480 -0.023 0.000 0.260 198 M C 1.090 177.442 176.300 0.088 0.000 1.071 198 M CA 2.786 58.112 55.300 0.044 0.000 1.096 198 M CB -0.953 31.631 32.600 -0.026 0.000 1.276 198 M HN 0.423 nan 8.290 nan 0.000 0.426 199 H N -1.883 117.279 119.070 0.153 0.000 2.567 199 H HA 0.609 5.151 4.556 -0.023 0.000 0.345 199 H C -1.323 174.118 175.328 0.187 0.000 1.169 199 H CA -0.434 55.646 56.048 0.053 0.000 1.227 199 H CB 0.379 30.165 29.762 0.040 0.000 1.607 199 H HN 0.609 nan 8.280 nan 0.000 0.534 200 Y N 0.126 120.465 120.300 0.065 0.000 2.615 200 Y HA 0.603 5.140 4.550 -0.023 0.000 0.341 200 Y C -0.587 175.291 175.900 -0.036 0.000 1.089 200 Y CA -1.136 56.958 58.100 -0.011 0.000 1.049 200 Y CB 1.257 39.692 38.460 -0.041 0.000 1.296 200 Y HN 0.994 nan 8.280 nan 0.000 0.470 201 N N -0.867 117.947 118.700 0.190 0.000 3.201 201 N HA 0.182 4.909 4.740 -0.023 0.000 0.344 201 N C 0.217 175.750 175.510 0.039 0.000 1.465 201 N CA -0.575 52.517 53.050 0.071 0.000 0.731 201 N CB 0.343 38.826 38.487 -0.005 0.000 1.677 201 N HN 0.832 nan 8.380 nan 0.000 0.631 202 Q N -1.431 118.299 119.800 -0.115 0.000 2.437 202 Q HA -0.094 4.232 4.340 -0.023 0.000 0.210 202 Q C 0.803 176.696 176.000 -0.179 0.000 0.972 202 Q CA 1.674 57.278 55.803 -0.332 0.000 0.903 202 Q CB -0.764 27.445 28.738 -0.882 0.000 0.967 202 Q HN 0.817 nan 8.270 nan 0.000 0.486 203 T N -0.800 113.721 114.554 -0.056 0.000 2.929 203 T HA -0.118 4.218 4.350 -0.023 0.000 0.271 203 T C 1.953 176.699 174.700 0.076 0.000 1.085 203 T CA 1.112 63.231 62.100 0.031 0.000 1.125 203 T CB -0.697 68.180 68.868 0.015 0.000 0.874 203 T HN 0.347 nan 8.240 nan 0.000 0.494 204 V N 0.234 120.170 119.914 0.036 0.000 2.392 204 V HA -0.131 3.975 4.120 -0.023 0.000 0.249 204 V C 2.115 178.291 176.094 0.137 0.000 1.059 204 V CA 2.100 64.412 62.300 0.021 0.000 1.051 204 V CB -0.844 30.895 31.823 -0.139 0.000 0.658 204 V HN 0.274 nan 8.190 nan 0.000 0.455 205 D N 0.310 120.812 120.400 0.170 0.000 2.234 205 D HA 0.016 4.642 4.640 -0.023 0.000 0.205 205 D C 2.181 178.591 176.300 0.183 0.000 0.962 205 D CA 1.060 55.182 54.000 0.203 0.000 0.855 205 D CB -0.034 40.952 40.800 0.310 0.000 0.951 205 D HN 0.415 nan 8.370 nan 0.000 0.500 206 I N 0.442 121.132 120.570 0.199 0.000 2.286 206 I HA -0.214 3.942 4.170 -0.023 0.000 0.248 206 I C 2.345 178.550 176.117 0.148 0.000 1.115 206 I CA 0.685 62.075 61.300 0.149 0.000 1.392 206 I CB -0.935 37.149 38.000 0.140 0.000 1.065 206 I HN 0.270 nan 8.210 nan 0.000 0.418 207 W N 2.271 123.602 121.300 0.051 0.000 2.333 207 W HA -0.256 4.391 4.660 -0.022 0.000 0.316 207 W C 2.588 179.170 176.519 0.104 0.000 1.215 207 W CA 2.068 59.452 57.345 0.064 0.000 1.278 207 W CB -0.374 29.100 29.460 0.022 0.000 1.154 207 W HN 0.120 nan 8.180 nan 0.000 0.486 208 S N 0.857 116.739 115.700 0.303 0.000 2.374 208 S HA -0.218 4.238 4.470 -0.023 0.000 0.227 208 S C 1.840 176.507 174.600 0.111 0.000 1.037 208 S CA 1.903 60.252 58.200 0.249 0.000 1.024 208 S CB -0.944 62.380 63.200 0.207 0.000 0.861 208 S HN 0.152 nan 8.310 nan 0.000 0.456 209 V N 1.889 121.829 119.914 0.043 0.000 2.343 209 V HA -0.152 3.954 4.120 -0.023 0.000 0.247 209 V C 2.688 178.755 176.094 -0.046 0.000 1.051 209 V CA 1.881 64.176 62.300 -0.008 0.000 1.036 209 V CB -1.657 30.158 31.823 -0.013 0.000 0.654 209 V HN 0.595 nan 8.190 nan 0.000 0.451 210 G N -1.012 107.725 108.800 -0.105 0.000 2.469 210 G HA2 -0.297 3.649 3.960 -0.023 0.000 0.219 210 G HA3 -0.297 3.649 3.960 -0.023 0.000 0.219 210 G C 1.719 176.488 174.900 -0.220 0.000 1.150 210 G CA 1.460 46.436 45.100 -0.208 0.000 0.763 210 G HN 0.547 nan 8.290 nan 0.000 0.561 211 C N 0.179 119.382 119.300 -0.163 0.000 2.440 211 C HA 0.113 4.559 4.460 -0.023 0.000 0.278 211 C C 2.852 177.874 174.990 0.053 0.000 1.295 211 C CA 0.377 59.351 59.018 -0.074 0.000 1.738 211 C CB -0.943 26.864 27.740 0.112 0.000 1.987 211 C HN 0.474 nan 8.230 nan 0.000 0.492 212 I N 0.498 121.143 120.570 0.124 0.000 2.202 212 I HA -0.267 3.890 4.170 -0.023 0.000 0.242 212 I C 2.660 178.768 176.117 -0.015 0.000 1.091 212 I CA 1.678 63.028 61.300 0.083 0.000 1.368 212 I CB -0.469 37.529 38.000 -0.004 0.000 1.058 212 I HN 0.355 nan 8.210 nan 0.000 0.410 213 M N 0.848 120.409 119.600 -0.065 0.000 2.117 213 M HA -0.217 4.249 4.480 -0.023 0.000 0.262 213 M C 2.454 178.643 176.300 -0.185 0.000 1.065 213 M CA 2.163 57.401 55.300 -0.103 0.000 1.114 213 M CB -0.142 32.387 32.600 -0.118 0.000 1.361 213 M HN 0.261 nan 8.290 nan 0.000 0.408 214 A N 0.256 122.917 122.820 -0.263 0.000 1.873 214 A HA -0.294 4.013 4.320 -0.023 0.000 0.218 214 A C 1.961 179.457 177.584 -0.147 0.000 1.193 214 A CA 2.313 54.148 52.037 -0.336 0.000 0.629 214 A CB -1.120 17.694 19.000 -0.310 0.000 0.826 214 A HN 0.742 nan 8.150 nan 0.000 0.447 215 E N -0.242 119.903 120.200 -0.092 0.000 2.110 215 E HA -0.141 4.195 4.350 -0.023 0.000 0.193 215 E C 1.883 178.461 176.600 -0.037 0.000 0.988 215 E CA 1.011 57.385 56.400 -0.043 0.000 0.804 215 E CB -0.209 29.509 29.700 0.029 0.000 0.745 215 E HN 0.652 nan 8.360 nan 0.000 0.458 216 L N 0.391 121.586 121.223 -0.048 0.000 2.141 216 L HA -0.143 4.184 4.340 -0.023 0.000 0.209 216 L C 2.422 179.264 176.870 -0.046 0.000 1.094 216 L CA 0.619 55.428 54.840 -0.052 0.000 0.763 216 L CB -0.326 41.703 42.059 -0.050 0.000 0.908 216 L HN 0.262 nan 8.230 nan 0.000 0.437 217 L N -0.484 120.699 121.223 -0.067 0.000 2.131 217 L HA -0.117 4.210 4.340 -0.023 0.000 0.206 217 L C 2.641 179.509 176.870 -0.003 0.000 1.087 217 L CA 1.755 56.564 54.840 -0.052 0.000 0.767 217 L CB -0.520 41.453 42.059 -0.144 0.000 0.917 217 L HN 0.412 nan 8.230 nan 0.000 0.441 218 T N -5.140 109.418 114.554 0.007 0.000 3.023 218 T HA 0.267 4.603 4.350 -0.023 0.000 0.249 218 T C 1.475 176.167 174.700 -0.013 0.000 1.050 218 T CA 0.567 62.678 62.100 0.018 0.000 1.088 218 T CB 0.867 69.753 68.868 0.030 0.000 0.946 218 T HN 0.380 nan 8.240 nan 0.000 0.480 219 G N 2.383 111.169 108.800 -0.023 0.000 2.176 219 G HA2 -0.202 3.744 3.960 -0.023 0.000 0.232 219 G HA3 -0.202 3.744 3.960 -0.023 0.000 0.232 219 G C 0.102 174.980 174.900 -0.036 0.000 0.986 219 G CA 0.015 45.100 45.100 -0.026 0.000 0.643 219 G HN 0.984 nan 8.290 nan 0.000 0.522 220 R N -0.370 120.096 120.500 -0.056 0.000 2.771 220 R HA 0.675 5.001 4.340 -0.023 0.000 0.274 220 R C -0.459 175.758 176.300 -0.139 0.000 0.987 220 R CA -0.338 55.706 56.100 -0.094 0.000 0.908 220 R CB 0.560 30.792 30.300 -0.114 0.000 1.213 220 R HN 0.038 nan 8.270 nan 0.000 0.468 221 T N 2.971 117.404 114.554 -0.203 0.000 2.866 221 T HA -0.038 4.298 4.350 -0.023 0.000 0.293 221 T C 1.268 175.737 174.700 -0.385 0.000 1.005 221 T CA -0.195 61.712 62.100 -0.322 0.000 1.162 221 T CB 0.414 68.908 68.868 -0.624 0.000 0.968 221 T HN 0.502 nan 8.240 nan 0.000 0.530 222 L N 3.401 124.370 121.223 -0.424 0.000 2.005 222 L HA 0.212 4.539 4.340 -0.023 0.000 0.207 222 L C 0.462 176.894 176.870 -0.731 0.000 1.072 222 L CA 1.680 56.142 54.840 -0.629 0.000 0.744 222 L CB -0.218 41.335 42.059 -0.845 0.000 0.895 222 L HN 0.692 nan 8.230 nan 0.000 0.433 223 F N 1.271 121.058 119.950 -0.272 0.000 2.453 223 F HA 0.369 4.883 4.527 -0.022 0.000 0.358 223 F C -1.966 173.586 175.800 -0.414 0.000 1.129 223 F CA -1.753 56.113 58.000 -0.224 0.000 1.200 223 F CB 0.662 39.626 39.000 -0.061 0.000 1.431 223 F HN 0.032 nan 8.300 nan 0.000 0.503 224 P HA 0.122 nan 4.420 nan 0.000 0.225 224 P C 0.484 177.662 177.300 -0.204 0.000 1.813 224 P CA 0.186 62.790 63.100 -0.828 0.000 1.013 224 P CB 0.311 31.607 31.700 -0.674 0.000 1.961 225 G N 1.097 109.961 108.800 0.106 0.000 2.527 225 G HA2 0.240 4.186 3.960 -0.023 0.000 0.248 225 G HA3 0.240 4.186 3.960 -0.023 0.000 0.248 225 G C 1.113 176.232 174.900 0.364 0.000 1.231 225 G CA -0.160 45.083 45.100 0.239 0.000 0.838 225 G HN 0.313 nan 8.290 nan 0.000 0.570 226 T N -2.074 112.614 114.554 0.224 0.000 3.057 226 T HA 0.195 4.531 4.350 -0.023 0.000 0.254 226 T C 0.434 175.224 174.700 0.149 0.000 1.094 226 T CA 0.886 63.102 62.100 0.194 0.000 1.088 226 T CB -0.089 68.853 68.868 0.123 0.000 0.934 226 T HN 0.703 nan 8.240 nan 0.000 0.497 227 D N -1.633 118.858 120.400 0.151 0.000 2.759 227 D HA 0.236 4.862 4.640 -0.023 0.000 0.321 227 D C 0.430 176.858 176.300 0.213 0.000 1.267 227 D CA -0.939 53.143 54.000 0.137 0.000 0.933 227 D CB 0.104 40.942 40.800 0.064 0.000 1.431 227 D HN 0.026 nan 8.370 nan 0.000 0.504 228 H N -0.949 118.133 119.070 0.020 0.000 2.423 228 H HA 0.094 4.636 4.556 -0.023 0.000 0.297 228 H C 1.394 176.720 175.328 -0.004 0.000 1.075 228 H CA 0.803 56.855 56.048 0.006 0.000 1.342 228 H CB 0.334 30.088 29.762 -0.013 0.000 1.395 228 H HN 0.249 nan 8.280 nan 0.000 0.530 229 I N 0.180 120.822 120.570 0.120 0.000 2.333 229 I HA -0.195 3.962 4.170 -0.023 0.000 0.246 229 I C 2.301 178.448 176.117 0.050 0.000 1.106 229 I CA 0.878 62.210 61.300 0.053 0.000 1.411 229 I CB -0.005 38.009 38.000 0.024 0.000 1.082 229 I HN 0.149 nan 8.210 nan 0.000 0.420 230 D N 0.603 121.043 120.400 0.066 0.000 2.116 230 D HA -0.284 4.342 4.640 -0.023 0.000 0.193 230 D C 2.077 178.412 176.300 0.059 0.000 0.998 230 D CA 1.520 55.559 54.000 0.066 0.000 0.836 230 D CB 0.012 40.861 40.800 0.082 0.000 0.951 230 D HN 0.119 nan 8.370 nan 0.000 0.449 231 Q N 0.021 119.865 119.800 0.074 0.000 2.014 231 Q HA -0.139 4.187 4.340 -0.023 0.000 0.207 231 Q C 2.319 178.280 176.000 -0.064 0.000 0.993 231 Q CA 1.644 57.471 55.803 0.041 0.000 0.850 231 Q CB -0.601 28.161 28.738 0.041 0.000 0.916 231 Q HN 0.439 nan 8.270 nan 0.000 0.417 232 L N 0.091 121.275 121.223 -0.066 0.000 2.083 232 L HA -0.188 4.138 4.340 -0.023 0.000 0.209 232 L C 2.561 179.397 176.870 -0.058 0.000 1.083 232 L CA 1.652 56.434 54.840 -0.096 0.000 0.752 232 L CB -0.526 41.500 42.059 -0.055 0.000 0.899 232 L HN 0.269 nan 8.230 nan 0.000 0.433 233 K N 0.642 121.038 120.400 -0.006 0.000 2.063 233 K HA -0.200 4.106 4.320 -0.023 0.000 0.208 233 K C 2.095 178.701 176.600 0.011 0.000 1.048 233 K CA 1.431 57.729 56.287 0.018 0.000 0.928 233 K CB -0.086 32.436 32.500 0.037 0.000 0.713 233 K HN 0.246 nan 8.250 nan 0.000 0.442 234 L N 0.590 121.818 121.223 0.007 0.000 2.109 234 L HA -0.138 4.188 4.340 -0.023 0.000 0.207 234 L C 2.389 179.277 176.870 0.030 0.000 1.086 234 L CA 0.867 55.750 54.840 0.071 0.000 0.760 234 L CB -0.347 41.807 42.059 0.158 0.000 0.910 234 L HN 0.213 nan 8.230 nan 0.000 0.437 235 I N -0.042 120.365 120.570 -0.271 0.000 2.142 235 I HA -0.327 3.829 4.170 -0.023 0.000 0.240 235 I C 2.456 178.545 176.117 -0.047 0.000 1.078 235 I CA 1.486 62.517 61.300 -0.448 0.000 1.343 235 I CB -0.338 37.347 38.000 -0.525 0.000 1.046 235 I HN 0.187 nan 8.210 nan 0.000 0.405 236 L N 0.064 121.272 121.223 -0.025 0.000 2.079 236 L HA -0.237 4.089 4.340 -0.023 0.000 0.210 236 L C 2.720 179.633 176.870 0.071 0.000 1.081 236 L CA 1.298 56.160 54.840 0.037 0.000 0.752 236 L CB -0.618 41.457 42.059 0.027 0.000 0.896 236 L HN 0.156 nan 8.230 nan 0.000 0.433 237 R N -0.246 120.295 120.500 0.067 0.000 2.105 237 R HA -0.191 4.135 4.340 -0.023 0.000 0.239 237 R C 2.116 178.478 176.300 0.102 0.000 1.135 237 R CA 1.471 57.615 56.100 0.074 0.000 0.967 237 R CB -0.327 30.011 30.300 0.063 0.000 0.861 237 R HN 0.225 nan 8.270 nan 0.000 0.442 238 L N -0.642 120.678 121.223 0.162 0.000 2.145 238 L HA -0.003 4.324 4.340 -0.023 0.000 0.201 238 L C 1.745 178.781 176.870 0.277 0.000 1.075 238 L CA 1.023 55.974 54.840 0.185 0.000 0.773 238 L CB 0.134 42.343 42.059 0.251 0.000 0.936 238 L HN 0.094 nan 8.230 nan 0.000 0.451 239 V N -2.512 117.578 119.914 0.293 0.000 3.650 239 V HA 0.575 4.682 4.120 -0.023 0.000 0.271 239 V C 0.927 177.136 176.094 0.191 0.000 1.281 239 V CA 0.192 62.685 62.300 0.322 0.000 1.120 239 V CB -1.058 30.993 31.823 0.380 0.000 0.856 239 V HN 0.585 nan 8.190 nan 0.000 0.443 240 G N 1.138 110.022 108.800 0.141 0.000 2.730 240 G HA2 -0.052 3.895 3.960 -0.023 0.000 0.686 240 G HA3 -0.052 3.895 3.960 -0.023 0.000 0.686 240 G C -0.214 174.729 174.900 0.071 0.000 1.343 240 G CA -0.260 44.895 45.100 0.092 0.000 0.826 240 G HN 1.360 nan 8.290 nan 0.000 0.582 241 T N 0.128 114.712 114.554 0.049 0.000 2.898 241 T HA 0.584 4.920 4.350 -0.023 0.000 0.301 241 T C -1.890 172.834 174.700 0.039 0.000 1.049 241 T CA -0.633 61.489 62.100 0.038 0.000 1.095 241 T CB 1.054 69.935 68.868 0.022 0.000 0.976 241 T HN 0.574 nan 8.240 nan 0.000 0.539 242 P HA 0.277 nan 4.420 nan 0.000 0.266 242 P C 0.536 177.857 177.300 0.036 0.000 1.193 242 P CA -0.014 63.111 63.100 0.042 0.000 0.770 242 P CB 0.058 31.790 31.700 0.054 0.000 0.836 243 G N 0.811 109.632 108.800 0.035 0.000 2.528 243 G HA2 0.389 4.336 3.960 -0.023 0.000 0.289 243 G HA3 0.389 4.336 3.960 -0.023 0.000 0.289 243 G C 1.079 175.997 174.900 0.031 0.000 1.192 243 G CA -0.072 45.046 45.100 0.029 0.000 0.921 243 G HN 0.491 nan 8.290 nan 0.000 0.512 244 A N -0.488 122.347 122.820 0.025 0.000 1.948 244 A HA -0.128 4.178 4.320 -0.023 0.000 0.220 244 A C 2.047 179.649 177.584 0.030 0.000 1.177 244 A CA 2.211 54.263 52.037 0.025 0.000 0.636 244 A CB -0.582 18.429 19.000 0.019 0.000 0.815 244 A HN 0.812 nan 8.150 nan 0.000 0.449 245 E N -0.415 119.802 120.200 0.029 0.000 2.118 245 E HA -0.180 4.157 4.350 -0.023 0.000 0.195 245 E C 1.934 178.560 176.600 0.042 0.000 0.992 245 E CA 1.177 57.596 56.400 0.032 0.000 0.804 245 E CB -0.198 29.518 29.700 0.027 0.000 0.741 245 E HN 0.627 nan 8.360 nan 0.000 0.458 246 L N 0.426 121.677 121.223 0.047 0.000 2.131 246 L HA -0.106 4.220 4.340 -0.023 0.000 0.206 246 L C 2.199 179.122 176.870 0.088 0.000 1.087 246 L CA 0.428 55.306 54.840 0.063 0.000 0.767 246 L CB -0.097 41.995 42.059 0.055 0.000 0.917 246 L HN 0.302 nan 8.230 nan 0.000 0.441 247 L N 0.458 121.724 121.223 0.072 0.000 2.131 247 L HA -0.253 4.073 4.340 -0.023 0.000 0.210 247 L C 2.379 179.287 176.870 0.063 0.000 1.092 247 L CA 1.588 56.471 54.840 0.071 0.000 0.759 247 L CB -1.172 40.915 42.059 0.047 0.000 0.903 247 L HN 0.360 nan 8.230 nan 0.000 0.435 248 K N 0.294 120.727 120.400 0.054 0.000 2.442 248 K HA -0.151 4.155 4.320 -0.023 0.000 0.198 248 K C 1.302 177.937 176.600 0.058 0.000 1.044 248 K CA 1.034 57.349 56.287 0.046 0.000 0.948 248 K CB 0.193 32.716 32.500 0.039 0.000 0.762 248 K HN 0.251 nan 8.250 nan 0.000 0.472 249 K N 0.214 120.667 120.400 0.088 0.000 2.413 249 K HA 0.222 4.528 4.320 -0.023 0.000 0.204 249 K C -0.378 176.322 176.600 0.167 0.000 1.041 249 K CA -0.167 56.192 56.287 0.119 0.000 1.082 249 K CB 0.850 33.428 32.500 0.131 0.000 0.871 249 K HN 0.078 nan 8.250 nan 0.000 0.535 250 I N 1.154 121.798 120.570 0.123 0.000 2.297 250 I HA 0.035 4.191 4.170 -0.023 0.000 0.291 250 I C 1.386 177.474 176.117 -0.049 0.000 1.033 250 I CA -0.118 61.213 61.300 0.052 0.000 1.253 250 I CB 1.655 39.688 38.000 0.056 0.000 1.396 250 I HN -0.000 nan 8.210 nan 0.000 0.476 251 S N 3.617 119.243 115.700 -0.124 0.000 2.395 251 S HA -0.084 4.372 4.470 -0.023 0.000 0.225 251 S C 1.201 175.717 174.600 -0.141 0.000 1.027 251 S CA 0.562 58.693 58.200 -0.116 0.000 0.965 251 S CB 0.135 63.255 63.200 -0.133 0.000 0.812 251 S HN 0.675 nan 8.310 nan 0.000 0.482 252 S N 1.496 117.063 115.700 -0.221 0.000 2.455 252 S HA 0.145 4.601 4.470 -0.023 0.000 0.278 252 S C 0.912 175.444 174.600 -0.115 0.000 1.216 252 S CA -0.326 57.762 58.200 -0.188 0.000 1.055 252 S CB 0.679 63.716 63.200 -0.272 0.000 0.939 252 S HN 0.580 nan 8.310 nan 0.000 0.494 253 E N 3.758 123.913 120.200 -0.075 0.000 2.051 253 E HA -0.159 4.177 4.350 -0.023 0.000 0.192 253 E C 1.927 178.511 176.600 -0.027 0.000 0.991 253 E CA 1.701 58.075 56.400 -0.043 0.000 0.799 253 E CB -0.229 29.452 29.700 -0.032 0.000 0.748 253 E HN 0.888 nan 8.360 nan 0.000 0.449 254 S N 0.450 116.132 115.700 -0.030 0.000 2.383 254 S HA -0.055 4.401 4.470 -0.023 0.000 0.227 254 S C 2.205 176.818 174.600 0.023 0.000 1.026 254 S CA 0.885 59.083 58.200 -0.003 0.000 0.981 254 S CB -0.254 62.937 63.200 -0.015 0.000 0.818 254 S HN 0.385 nan 8.310 nan 0.000 0.472 255 A N 2.705 125.514 122.820 -0.020 0.000 1.865 255 A HA -0.075 4.232 4.320 -0.023 0.000 0.217 255 A C 2.426 180.041 177.584 0.052 0.000 1.191 255 A CA 1.480 53.519 52.037 0.004 0.000 0.623 255 A CB -0.731 18.206 19.000 -0.105 0.000 0.826 255 A HN 0.527 nan 8.150 nan 0.000 0.444 256 R N -0.562 119.942 120.500 0.007 0.000 2.083 256 R HA -0.165 4.161 4.340 -0.023 0.000 0.237 256 R C 2.078 178.396 176.300 0.029 0.000 1.137 256 R CA 1.598 57.710 56.100 0.020 0.000 0.951 256 R CB -0.504 29.795 30.300 -0.001 0.000 0.851 256 R HN 0.548 nan 8.270 nan 0.000 0.434 257 N N 0.333 119.051 118.700 0.030 0.000 2.021 257 N HA -0.249 4.478 4.740 -0.023 0.000 0.198 257 N C 1.570 177.102 175.510 0.036 0.000 1.041 257 N CA 1.564 54.631 53.050 0.029 0.000 0.862 257 N CB -0.780 37.731 38.487 0.040 0.000 1.048 257 N HN 0.282 nan 8.380 nan 0.000 0.427 258 Y N 1.256 121.549 120.300 -0.011 0.000 2.070 258 Y HA -0.124 4.412 4.550 -0.023 0.000 0.280 258 Y C 2.338 178.239 175.900 0.002 0.000 1.148 258 Y CA 1.519 59.616 58.100 -0.005 0.000 1.125 258 Y CB -0.432 38.025 38.460 -0.006 0.000 0.975 258 Y HN 0.009 nan 8.280 nan 0.000 0.492 259 I N 0.272 120.888 120.570 0.076 0.000 2.264 259 I HA -0.392 3.764 4.170 -0.023 0.000 0.248 259 I C 2.273 178.345 176.117 -0.075 0.000 1.111 259 I CA 1.777 63.086 61.300 0.015 0.000 1.382 259 I CB -0.470 37.584 38.000 0.090 0.000 1.060 259 I HN 0.407 nan 8.210 nan 0.000 0.418 260 Q N 0.009 119.775 119.800 -0.057 0.000 2.291 260 Q HA -0.152 4.175 4.340 -0.023 0.000 0.205 260 Q C 2.362 178.303 176.000 -0.099 0.000 0.970 260 Q CA 1.640 57.409 55.803 -0.057 0.000 0.876 260 Q CB -0.130 28.592 28.738 -0.027 0.000 0.935 260 Q HN 0.633 nan 8.270 nan 0.000 0.455 261 S N 0.478 116.073 115.700 -0.174 0.000 2.383 261 S HA -0.066 4.390 4.470 -0.023 0.000 0.227 261 S C 1.000 175.478 174.600 -0.203 0.000 1.026 261 S CA 0.054 58.134 58.200 -0.201 0.000 0.981 261 S CB -0.531 62.498 63.200 -0.284 0.000 0.818 261 S HN 0.214 nan 8.310 nan 0.000 0.472 262 L N 2.592 123.665 121.223 -0.250 0.000 2.543 262 L HA 0.104 4.430 4.340 -0.023 0.000 0.285 262 L C 0.517 177.332 176.870 -0.091 0.000 1.236 262 L CA -0.183 54.552 54.840 -0.175 0.000 0.871 262 L CB -0.318 41.658 42.059 -0.139 0.000 1.121 262 L HN 0.140 nan 8.230 nan 0.000 0.501 263 T N 2.674 117.190 114.554 -0.063 0.000 2.916 263 T HA -0.002 4.334 4.350 -0.023 0.000 0.303 263 T C 0.217 174.904 174.700 -0.021 0.000 1.025 263 T CA -0.250 61.829 62.100 -0.035 0.000 1.142 263 T CB 0.668 69.522 68.868 -0.023 0.000 0.947 263 T HN 0.529 nan 8.240 nan 0.000 0.544 264 Q N 2.532 122.324 119.800 -0.013 0.000 2.315 264 Q HA 0.158 4.484 4.340 -0.023 0.000 0.289 264 Q C -0.771 175.233 176.000 0.007 0.000 1.044 264 Q CA 0.525 56.327 55.803 -0.002 0.000 0.920 264 Q CB 0.311 29.050 28.738 0.001 0.000 1.214 264 Q HN 0.576 nan 8.270 nan 0.000 0.392 265 M N 6.200 125.810 119.600 0.017 0.000 2.326 265 M HA 0.442 4.908 4.480 -0.023 0.000 0.306 265 M C -2.258 174.064 176.300 0.036 0.000 1.054 265 M CA -2.102 53.214 55.300 0.026 0.000 0.922 265 M CB 2.220 34.839 32.600 0.033 0.000 1.632 265 M HN 0.525 nan 8.290 nan 0.000 0.436 266 P HA 0.148 nan 4.420 nan 0.000 0.276 266 P C -1.348 175.993 177.300 0.068 0.000 1.244 266 P CA -0.496 62.631 63.100 0.044 0.000 0.801 266 P CB 0.762 32.483 31.700 0.035 0.000 1.006 267 K N 2.688 123.135 120.400 0.078 0.000 2.379 267 K HA 0.167 4.474 4.320 -0.023 0.000 0.284 267 K C 0.314 176.992 176.600 0.131 0.000 1.044 267 K CA -0.135 56.225 56.287 0.122 0.000 0.974 267 K CB 0.052 32.607 32.500 0.091 0.000 0.962 267 K HN 0.444 nan 8.250 nan 0.000 0.474 268 M N 2.861 122.572 119.600 0.185 0.000 2.240 268 M HA -0.015 4.451 4.480 -0.023 0.000 0.333 268 M C 0.548 176.992 176.300 0.241 0.000 1.110 268 M CA -0.211 55.184 55.300 0.159 0.000 1.173 268 M CB 0.204 32.861 32.600 0.096 0.000 1.458 268 M HN 0.527 nan 8.290 nan 0.000 0.458 269 N N 1.271 120.065 118.700 0.157 0.000 2.405 269 N HA 0.105 4.831 4.740 -0.023 0.000 0.260 269 N C -0.065 175.607 175.510 0.271 0.000 1.152 269 N CA 0.372 53.526 53.050 0.175 0.000 0.948 269 N CB 0.072 38.611 38.487 0.086 0.000 1.111 269 N HN 0.558 nan 8.380 nan 0.000 0.485 270 F N 1.924 121.902 119.950 0.047 0.000 2.269 270 F HA -0.143 4.370 4.527 -0.023 0.000 0.301 270 F C 2.175 178.063 175.800 0.147 0.000 1.082 270 F CA 0.568 58.647 58.000 0.132 0.000 1.360 270 F CB 0.170 39.296 39.000 0.210 0.000 1.041 270 F HN 0.649 nan 8.300 nan 0.000 0.512 271 A N -0.059 122.917 122.820 0.260 0.000 1.969 271 A HA -0.205 4.101 4.320 -0.023 0.000 0.218 271 A C 2.045 179.685 177.584 0.094 0.000 1.169 271 A CA 1.608 53.740 52.037 0.159 0.000 0.635 271 A CB -0.792 18.267 19.000 0.097 0.000 0.810 271 A HN 0.412 nan 8.150 nan 0.000 0.445 272 N N 0.100 118.834 118.700 0.057 0.000 2.207 272 N HA -0.108 4.618 4.740 -0.023 0.000 0.182 272 N C 1.727 177.183 175.510 -0.090 0.000 1.020 272 N CA 1.527 54.573 53.050 -0.007 0.000 0.858 272 N CB -0.002 38.480 38.487 -0.008 0.000 0.991 272 N HN 0.223 nan 8.380 nan 0.000 0.427 273 V N 0.738 120.542 119.914 -0.184 0.000 2.255 273 V HA -0.192 3.915 4.120 -0.023 0.000 0.247 273 V C 0.776 176.525 176.094 -0.574 0.000 1.051 273 V CA 1.499 63.501 62.300 -0.495 0.000 1.018 273 V CB -0.556 30.760 31.823 -0.845 0.000 0.641 273 V HN 0.198 nan 8.190 nan 0.000 0.445 274 F N -0.586 119.309 119.950 -0.092 0.000 2.753 274 F HA 0.356 4.870 4.527 -0.022 0.000 0.314 274 F C 1.273 177.043 175.800 -0.050 0.000 1.215 274 F CA -0.205 57.741 58.000 -0.090 0.000 1.243 274 F CB -0.137 38.800 39.000 -0.105 0.000 1.400 274 F HN -0.028 nan 8.300 nan 0.000 0.548 275 I N 1.101 121.698 120.570 0.046 0.000 2.335 275 I HA -0.199 3.957 4.170 -0.023 0.000 0.251 275 I C 2.405 178.549 176.117 0.046 0.000 1.129 275 I CA 1.705 63.026 61.300 0.035 0.000 1.402 275 I CB -0.304 37.693 38.000 -0.004 0.000 1.069 275 I HN 0.389 nan 8.210 nan 0.000 0.424 276 G N -0.134 108.697 108.800 0.051 0.000 2.650 276 G HA2 0.220 4.167 3.960 -0.023 0.000 0.214 276 G HA3 0.220 4.167 3.960 -0.023 0.000 0.214 276 G C 0.756 175.685 174.900 0.048 0.000 1.136 276 G CA 0.362 45.487 45.100 0.043 0.000 0.789 276 G HN 0.557 nan 8.290 nan 0.000 0.536 277 A N 0.376 123.233 122.820 0.061 0.000 2.340 277 A HA 0.471 4.777 4.320 -0.023 0.000 0.268 277 A C 0.448 178.045 177.584 0.022 0.000 1.100 277 A CA -0.611 51.443 52.037 0.029 0.000 0.803 277 A CB 0.316 19.306 19.000 -0.017 0.000 1.043 277 A HN 0.192 nan 8.150 nan 0.000 0.488 278 N N 2.149 120.864 118.700 0.024 0.000 2.294 278 N HA -0.015 4.711 4.740 -0.023 0.000 0.263 278 N C -1.319 174.183 175.510 -0.014 0.000 1.281 278 N CA -1.257 51.816 53.050 0.040 0.000 0.846 278 N CB 0.774 39.339 38.487 0.129 0.000 1.061 278 N HN 0.325 nan 8.380 nan 0.000 0.478 279 P HA -0.150 nan 4.420 nan 0.000 0.218 279 P C 1.629 178.919 177.300 -0.016 0.000 1.148 279 P CA 1.079 64.181 63.100 0.004 0.000 0.822 279 P CB 0.313 32.027 31.700 0.023 0.000 0.784 280 L N -0.559 120.672 121.223 0.013 0.000 2.083 280 L HA -0.149 4.177 4.340 -0.023 0.000 0.209 280 L C 2.764 179.489 176.870 -0.241 0.000 1.083 280 L CA 1.564 56.435 54.840 0.053 0.000 0.752 280 L CB -1.086 41.099 42.059 0.210 0.000 0.899 280 L HN -0.036 nan 8.230 nan 0.000 0.433 281 A N -0.449 122.049 122.820 -0.536 0.000 1.898 281 A HA -0.125 4.181 4.320 -0.023 0.000 0.216 281 A C 2.313 179.585 177.584 -0.519 0.000 1.181 281 A CA 1.556 53.017 52.037 -0.959 0.000 0.620 281 A CB -0.713 17.793 19.000 -0.823 0.000 0.819 281 A HN 0.184 nan 8.150 nan 0.000 0.442 282 V N 0.553 120.301 119.914 -0.278 0.000 2.295 282 V HA -0.275 3.832 4.120 -0.023 0.000 0.246 282 V C 2.342 178.379 176.094 -0.096 0.000 1.049 282 V CA 2.503 64.728 62.300 -0.124 0.000 1.024 282 V CB -0.874 30.964 31.823 0.024 0.000 0.648 282 V HN 0.726 nan 8.190 nan 0.000 0.447 283 D N -0.239 120.104 120.400 -0.095 0.000 2.123 283 D HA -0.208 4.418 4.640 -0.023 0.000 0.196 283 D C 1.958 178.168 176.300 -0.151 0.000 0.992 283 D CA 1.393 55.359 54.000 -0.056 0.000 0.833 283 D CB -0.138 40.708 40.800 0.076 0.000 0.954 283 D HN 0.268 nan 8.370 nan 0.000 0.455 284 L N 0.190 121.191 121.223 -0.371 0.000 2.017 284 L HA -0.047 4.279 4.340 -0.023 0.000 0.208 284 L C 2.213 178.919 176.870 -0.273 0.000 1.073 284 L CA 1.440 55.968 54.840 -0.519 0.000 0.745 284 L CB -0.634 40.958 42.059 -0.778 0.000 0.894 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 L N -0.596 120.479 121.223 -0.247 0.000 2.081 285 L HA -0.268 4.058 4.340 -0.023 0.000 0.212 285 L C 2.520 179.413 176.870 0.038 0.000 1.080 285 L CA 1.639 56.405 54.840 -0.123 0.000 0.754 285 L CB -0.643 41.310 42.059 -0.176 0.000 0.893 285 L HN 0.408 nan 8.230 nan 0.000 0.433 286 E N -0.044 120.122 120.200 -0.056 0.000 2.204 286 E HA -0.222 4.115 4.350 -0.023 0.000 0.195 286 E C 1.976 178.476 176.600 -0.167 0.000 0.990 286 E CA 0.960 57.176 56.400 -0.307 0.000 0.821 286 E CB 0.003 29.455 29.700 -0.415 0.000 0.750 286 E HN 0.499 nan 8.360 nan 0.000 0.477 287 K N -0.266 120.073 120.400 -0.101 0.000 2.361 287 K HA 0.106 4.413 4.320 -0.023 0.000 0.196 287 K C 1.895 178.487 176.600 -0.014 0.000 1.039 287 K CA 0.453 56.711 56.287 -0.047 0.000 1.001 287 K CB 0.245 32.725 32.500 -0.033 0.000 0.795 287 K HN 0.079 nan 8.250 nan 0.000 0.495 288 M N 0.042 119.623 119.600 -0.032 0.000 2.552 288 M HA 0.069 4.535 4.480 -0.023 0.000 0.264 288 M C 0.560 176.848 176.300 -0.019 0.000 1.159 288 M CA 0.756 56.045 55.300 -0.018 0.000 1.176 288 M CB 0.391 32.950 32.600 -0.068 0.000 1.327 288 M HN -0.046 nan 8.290 nan 0.000 0.481 289 L N 1.970 123.153 121.223 -0.067 0.000 2.648 289 L HA 0.268 4.594 4.340 -0.023 0.000 0.238 289 L C -0.945 176.043 176.870 0.197 0.000 1.316 289 L CA -0.599 54.118 54.840 -0.206 0.000 1.241 289 L CB -0.380 41.566 42.059 -0.187 0.000 1.499 289 L HN -0.054 nan 8.230 nan 0.000 0.411 290 V N 0.750 120.867 119.914 0.339 0.000 2.495 290 V HA 0.172 4.279 4.120 -0.023 0.000 0.298 290 V C 0.973 177.286 176.094 0.366 0.000 1.031 290 V CA -0.635 61.837 62.300 0.286 0.000 0.871 290 V CB 2.528 34.434 31.823 0.139 0.000 0.988 290 V HN 0.325 nan 8.190 nan 0.000 0.432 291 L N 2.022 123.382 121.223 0.227 0.000 1.989 291 L HA -0.023 4.303 4.340 -0.023 0.000 0.211 291 L C 1.362 178.196 176.870 -0.060 0.000 1.071 291 L CA 1.689 56.547 54.840 0.029 0.000 0.749 291 L CB -0.544 41.516 42.059 0.001 0.000 0.890 291 L HN 0.810 nan 8.230 nan 0.000 0.431 292 D N -1.072 119.320 120.400 -0.014 0.000 2.349 292 D HA -0.042 4.585 4.640 -0.023 0.000 0.266 292 D C 1.470 177.751 176.300 -0.031 0.000 1.293 292 D CA 0.680 54.655 54.000 -0.041 0.000 0.926 292 D CB 0.881 41.680 40.800 -0.001 0.000 1.090 292 D HN 0.292 nan 8.370 nan 0.000 0.502 293 S N 2.720 118.361 115.700 -0.097 0.000 2.440 293 S HA -0.199 4.257 4.470 -0.023 0.000 0.238 293 S C 1.180 175.768 174.600 -0.019 0.000 1.010 293 S CA 0.786 58.949 58.200 -0.062 0.000 0.972 293 S CB 0.068 63.183 63.200 -0.141 0.000 0.774 293 S HN 0.444 nan 8.310 nan 0.000 0.501 294 D N 1.436 121.825 120.400 -0.019 0.000 2.269 294 D HA 0.030 4.656 4.640 -0.023 0.000 0.208 294 D C 1.570 177.880 176.300 0.018 0.000 0.963 294 D CA 0.799 54.801 54.000 0.003 0.000 0.864 294 D CB -0.038 40.768 40.800 0.009 0.000 0.936 294 D HN 0.422 nan 8.370 nan 0.000 0.505 295 K N 0.460 120.873 120.400 0.022 0.000 2.358 295 K HA 0.142 4.448 4.320 -0.023 0.000 0.197 295 K C 0.615 177.240 176.600 0.042 0.000 1.025 295 K CA -0.149 56.157 56.287 0.030 0.000 1.104 295 K CB 0.903 33.420 32.500 0.028 0.000 0.855 295 K HN 0.099 nan 8.250 nan 0.000 0.531 296 R N 1.070 121.603 120.500 0.055 0.000 2.590 296 R HA 0.167 4.494 4.340 -0.023 0.000 0.274 296 R C 0.577 176.913 176.300 0.061 0.000 1.061 296 R CA -0.207 55.936 56.100 0.071 0.000 1.081 296 R CB 0.556 30.918 30.300 0.103 0.000 0.984 296 R HN 0.069 nan 8.270 nan 0.000 0.448 297 I N 1.980 122.585 120.570 0.058 0.000 2.813 297 I HA -0.066 4.090 4.170 -0.023 0.000 0.287 297 I C 0.845 177.007 176.117 0.076 0.000 1.196 297 I CA 0.433 61.771 61.300 0.064 0.000 1.421 297 I CB 0.828 38.864 38.000 0.061 0.000 1.365 297 I HN 0.744 nan 8.210 nan 0.000 0.591 298 T N 3.574 118.176 114.554 0.080 0.000 2.847 298 T HA 0.437 4.773 4.350 -0.023 0.000 0.279 298 T C 1.039 175.797 174.700 0.098 0.000 0.984 298 T CA -0.160 61.997 62.100 0.096 0.000 0.988 298 T CB 1.569 70.490 68.868 0.088 0.000 1.040 298 T HN 0.699 nan 8.240 nan 0.000 0.528 299 A N 0.887 123.777 122.820 0.117 0.000 1.902 299 A HA 0.185 4.491 4.320 -0.023 0.000 0.217 299 A C 2.644 180.249 177.584 0.035 0.000 1.181 299 A CA 1.860 53.925 52.037 0.047 0.000 0.623 299 A CB -1.580 17.412 19.000 -0.013 0.000 0.818 299 A HN 1.248 nan 8.150 nan 0.000 0.443 300 A N -0.693 122.165 122.820 0.063 0.000 1.933 300 A HA -0.198 4.108 4.320 -0.023 0.000 0.218 300 A C 2.113 179.740 177.584 0.073 0.000 1.175 300 A CA 1.640 53.718 52.037 0.068 0.000 0.628 300 A CB -0.555 18.494 19.000 0.082 0.000 0.814 300 A HN 0.665 nan 8.150 nan 0.000 0.444 301 Q N -0.646 119.201 119.800 0.079 0.000 2.119 301 Q HA -0.042 4.285 4.340 -0.023 0.000 0.201 301 Q C 2.334 178.403 176.000 0.116 0.000 0.972 301 Q CA 1.269 57.124 55.803 0.087 0.000 0.847 301 Q CB -0.361 28.429 28.738 0.087 0.000 0.903 301 Q HN 0.675 nan 8.270 nan 0.000 0.433 302 A N 0.777 123.673 122.820 0.127 0.000 2.015 302 A HA -0.100 4.206 4.320 -0.023 0.000 0.219 302 A C 2.023 179.784 177.584 0.294 0.000 1.163 302 A CA 0.781 52.945 52.037 0.212 0.000 0.646 302 A CB -0.504 18.598 19.000 0.170 0.000 0.806 302 A HN 0.273 nan 8.150 nan 0.000 0.448 303 L N -0.932 120.354 121.223 0.106 0.000 2.131 303 L HA -0.178 4.149 4.340 -0.023 0.000 0.210 303 L C 2.683 179.472 176.870 -0.135 0.000 1.092 303 L CA 1.084 55.951 54.840 0.044 0.000 0.759 303 L CB -0.311 41.766 42.059 0.031 0.000 0.903 303 L HN 0.419 nan 8.230 nan 0.000 0.435 304 A N -1.988 120.717 122.820 -0.192 0.000 2.251 304 A HA -0.044 4.263 4.320 -0.023 0.000 0.209 304 A C 0.600 178.190 177.584 0.011 0.000 1.187 304 A CA -0.142 51.712 52.037 -0.305 0.000 0.823 304 A CB -0.827 18.096 19.000 -0.128 0.000 0.846 304 A HN 0.401 nan 8.150 nan 0.000 0.486 305 H N -0.751 118.378 119.070 0.098 0.000 2.732 305 H HA 0.410 4.952 4.556 -0.024 0.000 0.351 305 H C 1.424 176.813 175.328 0.101 0.000 1.090 305 H CA 0.308 56.420 56.048 0.107 0.000 1.431 305 H CB 1.106 30.946 29.762 0.131 0.000 1.447 305 H HN 0.152 nan 8.280 nan 0.000 0.582 306 A N 4.580 127.237 122.820 -0.272 0.000 1.997 306 A HA -0.296 4.010 4.320 -0.023 0.000 0.221 306 A C 1.935 179.565 177.584 0.077 0.000 1.172 306 A CA 1.826 53.811 52.037 -0.087 0.000 0.645 306 A CB -1.174 17.726 19.000 -0.167 0.000 0.813 306 A HN 0.913 nan 8.150 nan 0.000 0.454 307 Y N -0.544 119.795 120.300 0.065 0.000 2.256 307 Y HA -0.172 4.366 4.550 -0.020 0.000 0.288 307 Y C 1.044 176.803 175.900 -0.235 0.000 1.155 307 Y CA 1.315 59.323 58.100 -0.154 0.000 1.203 307 Y CB -0.383 37.836 38.460 -0.402 0.000 0.980 307 Y HN 0.334 nan 8.280 nan 0.000 0.530 308 F N -1.053 119.015 119.950 0.197 0.000 2.730 308 F HA 0.357 4.869 4.527 -0.025 0.000 0.295 308 F C 1.879 177.750 175.800 0.119 0.000 1.143 308 F CA 0.060 58.149 58.000 0.148 0.000 1.367 308 F CB -0.338 38.841 39.000 0.297 0.000 0.970 308 F HN 0.048 nan 8.300 nan 0.000 0.514 309 A N 0.760 123.682 122.820 0.170 0.000 1.940 309 A HA -0.259 4.047 4.320 -0.023 0.000 0.219 309 A C 2.286 179.877 177.584 0.012 0.000 1.176 309 A CA 1.882 53.983 52.037 0.108 0.000 0.631 309 A CB -0.589 18.438 19.000 0.045 0.000 0.814 309 A HN 0.614 nan 8.150 nan 0.000 0.446 310 Q N -2.742 117.003 119.800 -0.091 0.000 2.488 310 Q HA -0.048 4.278 4.340 -0.023 0.000 0.211 310 Q C 1.178 176.835 176.000 -0.572 0.000 0.967 310 Q CA 1.421 57.022 55.803 -0.337 0.000 0.926 310 Q CB -0.325 28.142 28.738 -0.453 0.000 0.992 310 Q HN 0.761 nan 8.270 nan 0.000 0.506 311 Y N -1.011 119.206 120.300 -0.140 0.000 2.589 311 Y HA 0.160 4.699 4.550 -0.019 0.000 0.271 311 Y C 0.541 176.143 175.900 -0.497 0.000 1.107 311 Y CA -0.629 57.216 58.100 -0.425 0.000 1.273 311 Y CB 0.292 38.298 38.460 -0.757 0.000 1.266 311 Y HN 0.210 nan 8.280 nan 0.000 0.504 312 H N 1.867 120.850 119.070 -0.144 0.000 3.070 312 H HA 0.135 4.677 4.556 -0.023 0.000 0.313 312 H C -1.018 174.368 175.328 0.096 0.000 0.997 312 H CA 0.239 56.352 56.048 0.108 0.000 1.438 312 H CB 0.255 30.154 29.762 0.228 0.000 1.455 312 H HN 0.064 nan 8.280 nan 0.000 0.575 313 D N 6.719 127.012 120.400 -0.178 0.000 2.386 313 D HA 0.168 4.794 4.640 -0.023 0.000 0.247 313 D C -2.101 174.070 176.300 -0.215 0.000 1.336 313 D CA -2.065 51.792 54.000 -0.238 0.000 0.976 313 D CB 1.510 42.285 40.800 -0.041 0.000 1.257 313 D HN 0.359 nan 8.370 nan 0.000 0.570 314 P HA -0.047 nan 4.420 nan 0.000 0.225 314 P C 0.223 177.531 177.300 0.013 0.000 1.148 314 P CA 0.737 63.797 63.100 -0.068 0.000 0.779 314 P CB 0.528 32.218 31.700 -0.018 0.000 0.780 315 D N -0.623 119.770 120.400 -0.011 0.000 2.328 315 D HA 0.004 4.630 4.640 -0.023 0.000 0.221 315 D C 0.270 176.589 176.300 0.030 0.000 1.072 315 D CA 0.553 54.563 54.000 0.017 0.000 0.850 315 D CB 0.076 40.879 40.800 0.006 0.000 0.922 315 D HN 0.194 nan 8.370 nan 0.000 0.516 316 D N 0.607 121.033 120.400 0.044 0.000 2.940 316 D HA 0.056 4.682 4.640 -0.023 0.000 0.366 316 D C -0.650 175.706 176.300 0.094 0.000 1.446 316 D CA -0.137 53.897 54.000 0.055 0.000 0.780 316 D CB 0.101 40.928 40.800 0.046 0.000 1.206 316 D HN -0.119 nan 8.370 nan 0.000 0.454 317 E N 1.579 121.850 120.200 0.118 0.000 3.374 317 E HA 0.239 4.576 4.350 -0.023 0.000 0.223 317 E C -2.350 174.358 176.600 0.180 0.000 1.210 317 E CA -1.540 54.954 56.400 0.157 0.000 0.987 317 E CB 1.417 31.223 29.700 0.177 0.000 1.322 317 E HN 0.259 nan 8.360 nan 0.000 0.404 318 P HA 0.092 nan 4.420 nan 0.000 0.274 318 P C -0.065 177.457 177.300 0.370 0.000 1.256 318 P CA -0.351 62.896 63.100 0.245 0.000 0.795 318 P CB 0.965 32.791 31.700 0.210 0.000 1.038 319 V N -3.593 116.505 119.914 0.306 0.000 3.113 319 V HA 0.864 4.970 4.120 -0.023 0.000 0.316 319 V C 0.117 176.279 176.094 0.114 0.000 1.125 319 V CA -1.426 60.992 62.300 0.198 0.000 1.026 319 V CB 0.747 32.622 31.823 0.087 0.000 1.080 319 V HN 0.740 nan 8.190 nan 0.000 0.444 320 A N 1.282 123.947 122.820 -0.258 0.000 2.386 320 A HA 0.511 4.818 4.320 -0.023 0.000 0.246 320 A C 0.226 177.795 177.584 -0.025 0.000 1.089 320 A CA 0.386 52.196 52.037 -0.378 0.000 0.790 320 A CB -0.217 18.493 19.000 -0.483 0.000 1.042 320 A HN 1.275 nan 8.150 nan 0.000 0.497 321 D N -0.061 120.381 120.400 0.069 0.000 2.414 321 D HA 0.270 4.896 4.640 -0.023 0.000 0.251 321 D C -1.774 174.608 176.300 0.137 0.000 1.252 321 D CA -1.160 52.935 54.000 0.159 0.000 0.999 321 D CB -0.157 40.801 40.800 0.263 0.000 1.093 321 D HN 0.205 nan 8.370 nan 0.000 0.515 322 P HA 0.008 nan 4.420 nan 0.000 0.245 322 P C -0.269 177.048 177.300 0.029 0.000 1.212 322 P CA 0.034 63.172 63.100 0.064 0.000 0.774 322 P CB -0.180 31.523 31.700 0.005 0.000 0.999 323 Y N 1.252 121.491 120.300 -0.102 0.000 2.526 323 Y HA 0.045 4.581 4.550 -0.023 0.000 0.330 323 Y C 1.347 177.189 175.900 -0.097 0.000 1.156 323 Y CA -0.513 57.486 58.100 -0.170 0.000 1.419 323 Y CB 0.038 38.210 38.460 -0.481 0.000 1.250 323 Y HN -0.123 nan 8.280 nan 0.000 0.540 324 D N 3.424 123.875 120.400 0.084 0.000 2.401 324 D HA -0.033 4.593 4.640 -0.023 0.000 0.254 324 D C 0.039 176.517 176.300 0.298 0.000 1.192 324 D CA 0.265 54.354 54.000 0.150 0.000 0.885 324 D CB 0.913 41.802 40.800 0.148 0.000 1.147 324 D HN 0.562 nan 8.370 nan 0.000 0.478 325 Q N 1.486 121.435 119.800 0.247 0.000 2.179 325 Q HA 0.066 4.392 4.340 -0.023 0.000 0.213 325 Q C -0.146 175.864 176.000 0.017 0.000 0.833 325 Q CA -0.017 55.936 55.803 0.250 0.000 0.990 325 Q CB 0.704 29.493 28.738 0.085 0.000 1.132 325 Q HN 0.289 nan 8.270 nan 0.000 0.493 326 S N 0.870 116.620 115.700 0.083 0.000 2.259 326 S HA 0.432 4.888 4.470 -0.023 0.000 0.181 326 S C -0.933 173.674 174.600 0.011 0.000 1.589 326 S CA -0.703 57.437 58.200 -0.099 0.000 1.234 326 S CB -0.680 62.501 63.200 -0.032 0.000 1.119 326 S HN 0.240 nan 8.310 nan 0.000 0.458 327 F N 1.285 121.282 119.950 0.079 0.000 2.542 327 F HA 0.635 5.148 4.527 -0.023 0.000 0.323 327 F C 0.874 176.755 175.800 0.134 0.000 1.411 327 F CA -0.922 57.148 58.000 0.117 0.000 1.124 327 F CB 0.311 39.419 39.000 0.179 0.000 1.331 327 F HN 0.192 nan 8.300 nan 0.000 0.560 328 E N 0.669 120.904 120.200 0.059 0.000 2.150 328 E HA -0.168 4.168 4.350 -0.023 0.000 0.193 328 E C 2.173 178.854 176.600 0.134 0.000 0.985 328 E CA 1.539 57.965 56.400 0.043 0.000 0.814 328 E CB -0.203 29.491 29.700 -0.011 0.000 0.752 328 E HN 0.646 nan 8.360 nan 0.000 0.466 329 S N 0.677 116.466 115.700 0.148 0.000 2.442 329 S HA -0.091 4.366 4.470 -0.023 0.000 0.236 329 S C 1.181 175.879 174.600 0.163 0.000 1.007 329 S CA 0.280 58.557 58.200 0.129 0.000 0.965 329 S CB -0.174 63.085 63.200 0.099 0.000 0.773 329 S HN 0.045 nan 8.310 nan 0.000 0.504 330 R N 2.287 122.944 120.500 0.262 0.000 2.351 330 R HA 0.192 4.518 4.340 -0.023 0.000 0.318 330 R C -0.929 175.548 176.300 0.296 0.000 1.055 330 R CA 0.113 56.358 56.100 0.243 0.000 0.968 330 R CB 0.173 30.658 30.300 0.309 0.000 0.974 330 R HN 0.307 nan 8.270 nan 0.000 0.439 331 D N 4.600 125.082 120.400 0.136 0.000 2.517 331 D HA 0.158 4.784 4.640 -0.023 0.000 0.301 331 D C -0.600 175.728 176.300 0.046 0.000 1.202 331 D CA -0.463 53.628 54.000 0.152 0.000 0.910 331 D CB 0.412 41.273 40.800 0.102 0.000 1.021 331 D HN 0.132 nan 8.370 nan 0.000 0.499 332 L N 0.744 121.953 121.223 -0.024 0.000 2.440 332 L HA 0.549 4.875 4.340 -0.023 0.000 0.262 332 L C 0.491 177.319 176.870 -0.070 0.000 1.072 332 L CA -0.812 53.858 54.840 -0.284 0.000 0.798 332 L CB 0.593 42.078 42.059 -0.956 0.000 1.307 332 L HN 0.138 nan 8.230 nan 0.000 0.475 333 L N 0.797 121.948 121.223 -0.120 0.000 2.344 333 L HA 0.375 4.702 4.340 -0.023 0.000 0.272 333 L C 1.449 178.378 176.870 0.099 0.000 1.035 333 L CA -0.723 54.134 54.840 0.028 0.000 0.807 333 L CB 1.255 43.309 42.059 -0.009 0.000 1.237 333 L HN 0.521 nan 8.230 nan 0.000 0.442 334 I N 0.782 121.475 120.570 0.205 0.000 2.191 334 I HA -0.413 3.743 4.170 -0.023 0.000 0.248 334 I C 1.796 177.997 176.117 0.139 0.000 1.061 334 I CA 1.685 63.136 61.300 0.252 0.000 1.329 334 I CB -0.230 37.881 38.000 0.185 0.000 1.024 334 I HN 0.758 nan 8.210 nan 0.000 0.423 335 D N 0.008 120.426 120.400 0.030 0.000 2.178 335 D HA -0.216 4.410 4.640 -0.023 0.000 0.201 335 D C 1.966 178.227 176.300 -0.066 0.000 0.980 335 D CA 1.315 55.290 54.000 -0.041 0.000 0.842 335 D CB -0.183 40.587 40.800 -0.049 0.000 0.948 335 D HN 0.569 nan 8.370 nan 0.000 0.472 336 E N 0.040 120.177 120.200 -0.104 0.000 2.076 336 E HA -0.103 4.234 4.350 -0.023 0.000 0.190 336 E C 2.017 178.509 176.600 -0.179 0.000 0.979 336 E CA 0.356 56.634 56.400 -0.204 0.000 0.807 336 E CB -0.019 29.473 29.700 -0.346 0.000 0.761 336 E HN 0.311 nan 8.360 nan 0.000 0.454 337 W N 1.610 122.878 121.300 -0.054 0.000 2.321 337 W HA -0.188 4.459 4.660 -0.023 0.000 0.306 337 W C 2.524 179.075 176.519 0.055 0.000 1.217 337 W CA 0.992 58.328 57.345 -0.015 0.000 1.257 337 W CB -0.076 29.458 29.460 0.124 0.000 1.145 337 W HN 0.074 nan 8.180 nan 0.000 0.509 338 K N 0.744 121.242 120.400 0.163 0.000 2.009 338 K HA -0.243 4.063 4.320 -0.023 0.000 0.210 338 K C 2.194 178.835 176.600 0.068 0.000 1.049 338 K CA 2.312 58.493 56.287 -0.178 0.000 0.929 338 K CB -0.460 31.712 32.500 -0.548 0.000 0.714 338 K HN 0.182 nan 8.250 nan 0.000 0.440 339 S N 0.923 116.636 115.700 0.021 0.000 2.387 339 S HA -0.097 4.359 4.470 -0.023 0.000 0.226 339 S C 2.156 176.806 174.600 0.084 0.000 1.026 339 S CA 0.764 58.993 58.200 0.049 0.000 0.972 339 S CB -0.591 62.602 63.200 -0.012 0.000 0.814 339 S HN 0.268 nan 8.310 nan 0.000 0.477 340 L N 1.542 122.777 121.223 0.020 0.000 1.990 340 L HA -0.161 4.165 4.340 -0.023 0.000 0.213 340 L C 3.037 180.085 176.870 0.296 0.000 1.072 340 L CA 1.881 56.721 54.840 -0.000 0.000 0.755 340 L CB -1.541 40.252 42.059 -0.443 0.000 0.889 340 L HN 0.376 nan 8.230 nan 0.000 0.432 341 T N -1.476 113.354 114.554 0.460 0.000 2.684 341 T HA -0.284 4.053 4.350 -0.023 0.000 0.267 341 T C 1.708 176.610 174.700 0.337 0.000 1.036 341 T CA 1.659 64.114 62.100 0.592 0.000 1.148 341 T CB -0.515 68.828 68.868 0.792 0.000 0.863 341 T HN 0.265 nan 8.240 nan 0.000 0.436 342 Y N 2.438 122.734 120.300 -0.007 0.000 2.165 342 Y HA -0.196 4.341 4.550 -0.023 0.000 0.286 342 Y C 2.063 177.849 175.900 -0.191 0.000 1.155 342 Y CA 1.354 59.175 58.100 -0.465 0.000 1.164 342 Y CB -0.608 37.471 38.460 -0.636 0.000 0.978 342 Y HN 0.159 nan 8.280 nan 0.000 0.513 343 D N -0.070 120.289 120.400 -0.069 0.000 2.123 343 D HA -0.171 4.455 4.640 -0.023 0.000 0.196 343 D C 2.030 178.316 176.300 -0.024 0.000 0.992 343 D CA 1.568 55.526 54.000 -0.070 0.000 0.833 343 D CB -0.193 40.631 40.800 0.039 0.000 0.954 343 D HN 0.438 nan 8.370 nan 0.000 0.455 344 E N 0.368 120.622 120.200 0.089 0.000 2.150 344 E HA -0.079 4.257 4.350 -0.023 0.000 0.193 344 E C 2.415 179.061 176.600 0.077 0.000 0.985 344 E CA 0.205 56.677 56.400 0.120 0.000 0.814 344 E CB -0.114 29.701 29.700 0.190 0.000 0.752 344 E HN 0.185 nan 8.360 nan 0.000 0.466 345 V N 1.435 121.353 119.914 0.007 0.000 2.307 345 V HA -0.218 3.889 4.120 -0.023 0.000 0.245 345 V C 2.404 178.482 176.094 -0.026 0.000 1.045 345 V CA 1.375 63.668 62.300 -0.013 0.000 1.024 345 V CB -0.419 31.372 31.823 -0.053 0.000 0.651 345 V HN 0.177 nan 8.190 nan 0.000 0.449 346 I N 1.185 121.636 120.570 -0.198 0.000 2.361 346 I HA -0.186 3.971 4.170 -0.023 0.000 0.251 346 I C 2.395 178.493 176.117 -0.031 0.000 1.133 346 I CA 1.764 62.962 61.300 -0.170 0.000 1.413 346 I CB -0.369 37.434 38.000 -0.328 0.000 1.073 346 I HN 0.451 nan 8.210 nan 0.000 0.424 347 S N 0.263 115.963 115.700 -0.000 0.000 2.562 347 S HA -0.027 4.429 4.470 -0.023 0.000 0.221 347 S C 0.711 175.341 174.600 0.050 0.000 0.975 347 S CA -0.409 57.804 58.200 0.022 0.000 0.918 347 S CB -0.697 62.519 63.200 0.027 0.000 0.772 347 S HN 0.285 nan 8.310 nan 0.000 0.531 348 F N 2.984 122.913 119.950 -0.035 0.000 2.578 348 F HA 0.408 4.921 4.527 -0.023 0.000 0.376 348 F C -0.418 175.371 175.800 -0.018 0.000 1.085 348 F CA -0.385 57.597 58.000 -0.029 0.000 1.260 348 F CB 0.610 39.607 39.000 -0.005 0.000 1.095 348 F HN -0.087 nan 8.300 nan 0.000 0.573 349 V N 8.440 127.798 119.914 -0.927 0.000 2.378 349 V HA 0.308 4.414 4.120 -0.023 0.000 0.288 349 V C -2.004 173.417 176.094 -1.121 0.000 1.016 349 V CA -1.859 59.993 62.300 -0.747 0.000 0.840 349 V CB 1.235 32.837 31.823 -0.367 0.000 0.994 349 V HN 0.684 nan 8.190 nan 0.000 0.431 350 P HA 0.152 nan 4.420 nan 0.000 0.266 350 P C -2.394 174.778 177.300 -0.213 0.000 1.193 350 P CA -0.601 62.287 63.100 -0.353 0.000 0.770 350 P CB -0.177 31.506 31.700 -0.029 0.000 0.836 351 P HA 0.200 nan 4.420 nan 0.000 0.274 351 P C -2.235 175.043 177.300 -0.038 0.000 1.231 351 P CA -1.216 61.853 63.100 -0.053 0.000 0.790 351 P CB -0.733 30.966 31.700 -0.000 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 352 P CB 0.000 31.679 31.700 -0.035 0.000 0.726