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 3bjq_1_E DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRAPGANT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE RVKYTRAESI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATXXXDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPAA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.021 176.000 0.035 0.000 1.003 8 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 8 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 9 A N 2.665 125.510 122.820 0.041 0.000 2.327 9 A HA 0.704 5.024 4.320 -0.000 0.000 0.255 9 A C 0.087 177.698 177.584 0.046 0.000 1.099 9 A CA -0.102 51.966 52.037 0.053 0.000 0.801 9 A CB 0.467 19.498 19.000 0.052 0.000 1.062 9 A HN 0.495 nan 8.150 nan 0.000 0.496 10 R N -0.716 119.815 120.500 0.052 0.000 2.856 10 R HA 0.534 4.873 4.340 -0.000 0.000 0.258 10 R C -1.072 175.258 176.300 0.051 0.000 1.066 10 R CA -1.079 55.051 56.100 0.049 0.000 1.045 10 R CB 0.513 30.846 30.300 0.055 0.000 1.178 10 R HN 0.360 nan 8.270 nan 0.000 0.499 11 V N 2.065 122.012 119.914 0.054 0.000 2.372 11 V HA 0.137 4.257 4.120 -0.000 0.000 0.261 11 V C 0.339 176.470 176.094 0.063 0.000 1.055 11 V CA -0.546 61.786 62.300 0.055 0.000 0.930 11 V CB 1.065 32.921 31.823 0.054 0.000 1.031 11 V HN 0.324 nan 8.190 nan 0.000 0.479 12 V N 4.275 124.223 119.914 0.057 0.000 2.649 12 V HA 0.199 4.319 4.120 -0.000 0.000 0.292 12 V C 0.410 176.541 176.094 0.062 0.000 1.055 12 V CA -0.355 61.980 62.300 0.058 0.000 1.023 12 V CB 1.697 33.548 31.823 0.047 0.000 0.992 12 V HN 0.855 nan 8.190 nan 0.000 0.480 13 D N 6.766 127.210 120.400 0.075 0.000 2.380 13 D HA 0.236 4.876 4.640 -0.000 0.000 0.230 13 D C -1.528 174.806 176.300 0.057 0.000 1.154 13 D CA -1.895 52.150 54.000 0.075 0.000 0.859 13 D CB 2.076 42.946 40.800 0.116 0.000 1.045 13 D HN 0.243 nan 8.370 nan 0.000 0.495 14 P HA -0.071 nan 4.420 nan 0.000 0.219 14 P C 1.627 178.952 177.300 0.041 0.000 1.150 14 P CA 0.385 63.509 63.100 0.040 0.000 0.814 14 P CB 0.704 32.425 31.700 0.034 0.000 0.787 15 I N -0.486 120.107 120.570 0.037 0.000 2.233 15 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 15 I C 2.632 178.778 176.117 0.048 0.000 1.093 15 I CA 1.285 62.606 61.300 0.036 0.000 1.380 15 I CB -1.057 36.954 38.000 0.018 0.000 1.067 15 I HN -0.199 nan 8.210 nan 0.000 0.413 16 L N -0.678 120.565 121.223 0.033 0.000 2.156 16 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 16 L C 2.499 179.412 176.870 0.072 0.000 1.095 16 L CA 0.833 55.688 54.840 0.026 0.000 0.770 16 L CB -0.487 41.545 42.059 -0.045 0.000 0.914 16 L HN 0.183 nan 8.230 nan 0.000 0.439 17 S N -0.730 115.003 115.700 0.055 0.000 2.368 17 S HA -0.170 4.299 4.470 -0.000 0.000 0.225 17 S C 2.011 176.643 174.600 0.052 0.000 1.030 17 S CA 1.830 60.057 58.200 0.045 0.000 0.999 17 S CB -0.253 62.968 63.200 0.035 0.000 0.844 17 S HN 0.426 nan 8.310 nan 0.000 0.459 18 T N 0.638 115.228 114.554 0.060 0.000 2.746 18 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 18 T C 1.700 176.442 174.700 0.069 0.000 1.039 18 T CA 1.849 63.983 62.100 0.056 0.000 1.142 18 T CB -0.491 68.409 68.868 0.052 0.000 0.866 18 T HN 0.618 nan 8.240 nan 0.000 0.444 19 H N 1.405 120.480 119.070 0.009 0.000 2.319 19 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 19 H C 2.229 177.581 175.328 0.040 0.000 1.092 19 H CA 1.722 57.781 56.048 0.017 0.000 1.302 19 H CB -0.471 29.290 29.762 -0.002 0.000 1.373 19 H HN 0.303 nan 8.280 nan 0.000 0.497 20 A N 0.923 123.771 122.820 0.047 0.000 1.940 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 20 A C 2.386 179.963 177.584 -0.012 0.000 1.176 20 A CA 1.667 53.701 52.037 -0.005 0.000 0.631 20 A CB -0.461 18.540 19.000 0.001 0.000 0.814 20 A HN 0.535 nan 8.150 nan 0.000 0.446 21 R N -1.014 119.484 120.500 -0.003 0.000 2.189 21 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 21 R C 1.955 178.254 176.300 -0.001 0.000 1.092 21 R CA 0.843 56.948 56.100 0.009 0.000 0.989 21 R CB -0.317 29.992 30.300 0.016 0.000 0.876 21 R HN 0.507 nan 8.270 nan 0.000 0.457 22 G N -0.419 108.355 108.800 -0.043 0.000 3.042 22 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.212 22 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.212 22 G C -0.047 174.806 174.900 -0.078 0.000 1.166 22 G CA -0.441 44.620 45.100 -0.065 0.000 0.767 22 G HN 0.215 nan 8.290 nan 0.000 0.546 23 Y N 2.596 122.785 120.300 -0.186 0.000 2.544 23 Y HA 0.360 4.910 4.550 -0.000 0.000 0.330 23 Y C 0.198 176.050 175.900 -0.080 0.000 1.136 23 Y CA -0.305 57.703 58.100 -0.154 0.000 1.417 23 Y CB 0.413 38.797 38.460 -0.127 0.000 1.229 23 Y HN -0.069 nan 8.280 nan 0.000 0.532 24 R N 5.050 125.268 120.500 -0.471 0.000 2.750 24 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 24 R C -1.294 174.744 176.300 -0.437 0.000 0.972 24 R CA -0.974 54.943 56.100 -0.306 0.000 0.912 24 R CB 1.930 32.121 30.300 -0.182 0.000 1.187 24 R HN 0.655 nan 8.270 nan 0.000 0.464 25 Q N 1.251 120.936 119.800 -0.192 0.000 2.616 25 Q HA 0.148 4.487 4.340 -0.000 0.000 0.250 25 Q C 0.591 176.568 176.000 -0.039 0.000 0.991 25 Q CA -0.110 55.627 55.803 -0.111 0.000 0.707 25 Q CB 1.955 30.704 28.738 0.017 0.000 1.247 25 Q HN 0.818 nan 8.270 nan 0.000 0.491 26 S N -0.210 115.456 115.700 -0.056 0.000 2.442 26 S HA -0.139 4.330 4.470 -0.000 0.000 0.236 26 S C 1.589 176.181 174.600 -0.013 0.000 1.007 26 S CA 1.736 59.916 58.200 -0.033 0.000 0.965 26 S CB -0.139 63.035 63.200 -0.043 0.000 0.773 26 S HN 0.575 nan 8.310 nan 0.000 0.504 27 T N -0.410 114.143 114.554 -0.002 0.000 3.100 27 T HA 0.358 4.708 4.350 -0.000 0.000 0.253 27 T C 0.485 175.210 174.700 0.043 0.000 1.118 27 T CA -0.358 61.749 62.100 0.011 0.000 1.058 27 T CB -0.541 68.334 68.868 0.012 0.000 0.953 27 T HN 0.352 nan 8.240 nan 0.000 0.515 28 L N 2.201 123.467 121.223 0.071 0.000 2.305 28 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 28 L C 1.119 178.054 176.870 0.108 0.000 1.085 28 L CA -0.708 54.214 54.840 0.136 0.000 0.813 28 L CB 1.316 43.481 42.059 0.177 0.000 1.157 28 L HN 0.300 nan 8.230 nan 0.000 0.436 29 I N -1.477 119.156 120.570 0.104 0.000 4.154 29 I HA 0.295 4.465 4.170 -0.000 0.000 0.334 29 I C 1.728 177.893 176.117 0.080 0.000 1.371 29 I CA 0.073 61.367 61.300 -0.011 0.000 1.110 29 I CB 0.458 38.313 38.000 -0.241 0.000 1.085 29 I HN 0.605 nan 8.210 nan 0.000 0.398 30 G N 2.347 111.339 108.800 0.320 0.000 2.469 30 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 30 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 30 G C 1.554 176.718 174.900 0.439 0.000 1.150 30 G CA 0.829 46.192 45.100 0.438 0.000 0.763 30 G HN 0.447 nan 8.290 nan 0.000 0.561 31 K N 0.172 120.810 120.400 0.396 0.000 2.439 31 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 31 K C 2.103 178.808 176.600 0.174 0.000 1.041 31 K CA 0.422 56.895 56.287 0.310 0.000 0.970 31 K CB 0.098 32.714 32.500 0.194 0.000 0.773 31 K HN 0.110 nan 8.250 nan 0.000 0.479 32 K N 0.274 120.737 120.400 0.105 0.000 2.305 32 K HA 0.012 4.332 4.320 -0.000 0.000 0.199 32 K C 1.544 178.126 176.600 -0.030 0.000 1.047 32 K CA 0.730 57.028 56.287 0.017 0.000 0.976 32 K CB 0.244 32.725 32.500 -0.031 0.000 0.765 32 K HN 0.083 nan 8.250 nan 0.000 0.474 33 L N -1.324 119.870 121.223 -0.047 0.000 2.425 33 L HA 0.148 4.488 4.340 -0.000 0.000 0.215 33 L C 0.350 177.031 176.870 -0.315 0.000 1.065 33 L CA 0.828 55.504 54.840 -0.273 0.000 0.842 33 L CB 0.194 41.935 42.059 -0.530 0.000 1.033 33 L HN -0.091 nan 8.230 nan 0.000 0.474 34 F N 0.127 120.133 119.950 0.093 0.000 2.531 34 F HA 0.395 4.922 4.527 -0.000 0.000 0.333 34 F C -2.283 173.611 175.800 0.156 0.000 1.292 34 F CA -2.403 55.665 58.000 0.113 0.000 1.184 34 F CB 0.254 39.336 39.000 0.136 0.000 1.426 34 F HN -0.211 nan 8.300 nan 0.000 0.559 35 P HA -0.010 nan 4.420 nan 0.000 0.267 35 P C -0.130 177.359 177.300 0.315 0.000 1.200 35 P CA 0.019 63.256 63.100 0.228 0.000 0.772 35 P CB 0.805 32.604 31.700 0.166 0.000 0.855 36 V N 2.652 122.693 119.914 0.211 0.000 2.521 36 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 36 V C 0.676 176.850 176.094 0.132 0.000 1.034 36 V CA 0.563 62.959 62.300 0.160 0.000 1.045 36 V CB -0.258 31.607 31.823 0.070 0.000 0.974 36 V HN 0.684 nan 8.190 nan 0.000 0.480 37 A N 8.145 131.016 122.820 0.086 0.000 2.422 37 A HA 0.883 5.203 4.320 -0.000 0.000 0.302 37 A C -2.879 174.620 177.584 -0.142 0.000 1.041 37 A CA -1.746 50.260 52.037 -0.051 0.000 0.708 37 A CB 2.116 21.000 19.000 -0.194 0.000 1.257 37 A HN 0.596 nan 8.150 nan 0.000 0.414 38 P HA 0.432 nan 4.420 nan 0.000 0.280 38 P C -0.255 176.895 177.300 -0.250 0.000 1.244 38 P CA 0.008 63.008 63.100 -0.167 0.000 0.784 38 P CB 1.373 33.007 31.700 -0.110 0.000 0.913 39 V N -0.716 119.045 119.914 -0.255 0.000 3.141 39 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 39 V C 0.594 176.586 176.094 -0.171 0.000 1.157 39 V CA -0.337 61.813 62.300 -0.251 0.000 1.041 39 V CB 1.210 32.832 31.823 -0.334 0.000 1.071 39 V HN 0.480 nan 8.190 nan 0.000 0.441 40 A N 0.117 122.874 122.820 -0.105 0.000 2.055 40 A HA 0.372 4.692 4.320 -0.000 0.000 0.205 40 A C 1.020 178.587 177.584 -0.028 0.000 1.235 40 A CA 0.098 52.095 52.037 -0.066 0.000 0.822 40 A CB -0.102 18.882 19.000 -0.027 0.000 0.903 40 A HN 0.878 nan 8.150 nan 0.000 0.473 41 Q N -0.981 118.838 119.800 0.032 0.000 2.243 41 Q HA 0.353 4.693 4.340 -0.000 0.000 0.252 41 Q C -0.377 175.706 176.000 0.138 0.000 0.909 41 Q CA -0.487 55.381 55.803 0.109 0.000 0.922 41 Q CB 0.886 29.690 28.738 0.110 0.000 1.215 41 Q HN 0.560 nan 8.270 nan 0.000 0.427 42 Y N 0.598 120.950 120.300 0.086 0.000 2.439 42 Y HA 0.060 4.610 4.550 -0.000 0.000 0.292 42 Y C 1.213 177.124 175.900 0.018 0.000 1.130 42 Y CA 0.783 58.945 58.100 0.103 0.000 1.254 42 Y CB 0.670 39.157 38.460 0.045 0.000 1.000 42 Y HN 0.611 nan 8.280 nan 0.000 0.554 43 G N -1.204 107.581 108.800 -0.025 0.000 2.571 43 G HA2 0.580 4.540 3.960 -0.000 0.000 0.304 43 G HA3 0.580 4.540 3.960 -0.000 0.000 0.304 43 G C -0.503 174.054 174.900 -0.572 0.000 1.314 43 G CA -0.077 44.810 45.100 -0.355 0.000 0.975 43 G HN 0.315 nan 8.290 nan 0.000 0.485 44 G N 0.064 108.304 108.800 -0.934 0.000 2.364 44 G HA2 0.510 4.470 3.960 -0.000 0.000 0.286 44 G HA3 0.510 4.470 3.960 -0.000 0.000 0.286 44 G C -1.834 172.868 174.900 -0.331 0.000 1.241 44 G CA -0.807 43.980 45.100 -0.523 0.000 0.887 44 G HN 0.634 nan 8.290 nan 0.000 0.484 45 K N -0.026 120.393 120.400 0.032 0.000 2.259 45 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 45 K C -0.152 176.627 176.600 0.299 0.000 0.936 45 K CA -0.524 55.836 56.287 0.122 0.000 0.810 45 K CB 2.058 34.590 32.500 0.053 0.000 1.143 45 K HN 0.415 nan 8.250 nan 0.000 0.427 46 I N 3.342 124.028 120.570 0.194 0.000 2.533 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 46 I C -0.060 176.021 176.117 -0.060 0.000 1.109 46 I CA -0.562 60.786 61.300 0.080 0.000 1.412 46 I CB 0.365 38.281 38.000 -0.140 0.000 1.396 46 I HN 0.311 nan 8.210 nan 0.000 0.543 47 L N 7.861 129.066 121.223 -0.030 0.000 2.433 47 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 47 L C 0.059 176.444 176.870 -0.809 0.000 1.128 47 L CA 0.897 55.545 54.840 -0.320 0.000 0.875 47 L CB 0.244 42.195 42.059 -0.180 0.000 1.171 47 L HN 0.559 nan 8.230 nan 0.000 0.463 48 T N 5.701 119.632 114.554 -1.039 0.000 2.859 48 T HA 0.543 4.892 4.350 -0.000 0.000 0.281 48 T C -0.775 173.178 174.700 -1.244 0.000 1.005 48 T CA -0.034 61.358 62.100 -1.180 0.000 1.025 48 T CB 0.636 68.816 68.868 -1.148 0.000 0.977 48 T HN 0.194 nan 8.240 nan 0.000 0.458 49 F N 1.644 121.458 119.950 -0.227 0.000 2.382 49 F HA 0.606 5.133 4.527 -0.000 0.000 0.361 49 F C 0.850 176.728 175.800 0.129 0.000 1.109 49 F CA -1.013 56.914 58.000 -0.121 0.000 1.031 49 F CB 0.903 39.676 39.000 -0.378 0.000 1.234 49 F HN 0.714 nan 8.300 nan 0.000 0.445 50 G N 1.847 110.881 108.800 0.390 0.000 2.606 50 G HA2 0.219 4.178 3.960 -0.000 0.000 0.262 50 G HA3 0.219 4.178 3.960 -0.000 0.000 0.262 50 G C 0.797 175.941 174.900 0.406 0.000 1.394 50 G CA -0.581 44.756 45.100 0.395 0.000 1.044 50 G HN 0.555 nan 8.290 nan 0.000 0.553 51 K N -0.623 119.952 120.400 0.291 0.000 2.057 51 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 51 K C 2.215 178.971 176.600 0.260 0.000 1.049 51 K CA 1.807 58.249 56.287 0.259 0.000 0.931 51 K CB -0.132 32.464 32.500 0.161 0.000 0.714 51 K HN 0.622 nan 8.250 nan 0.000 0.440 52 E N 0.020 120.351 120.200 0.219 0.000 2.077 52 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 52 E C 1.780 178.522 176.600 0.237 0.000 0.989 52 E CA 1.104 57.621 56.400 0.196 0.000 0.800 52 E CB -0.120 29.674 29.700 0.157 0.000 0.746 52 E HN 0.402 nan 8.360 nan 0.000 0.452 53 A N 0.475 123.455 122.820 0.266 0.000 1.883 53 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 53 A C 1.929 179.570 177.584 0.094 0.000 1.186 53 A CA 1.497 53.676 52.037 0.236 0.000 0.624 53 A CB -0.957 18.193 19.000 0.250 0.000 0.822 53 A HN 0.352 nan 8.150 nan 0.000 0.444 54 F N -0.602 119.432 119.950 0.139 0.000 2.186 54 F HA -0.029 4.497 4.527 -0.000 0.000 0.299 54 F C 2.424 178.286 175.800 0.103 0.000 1.090 54 F CA 1.533 59.570 58.000 0.062 0.000 1.307 54 F CB -0.263 38.755 39.000 0.030 0.000 1.019 54 F HN 0.171 nan 8.300 nan 0.000 0.489 55 R N 0.263 120.932 120.500 0.283 0.000 2.073 55 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 55 R C 2.189 178.600 176.300 0.185 0.000 1.134 55 R CA 1.367 57.584 56.100 0.195 0.000 0.952 55 R CB -0.647 29.748 30.300 0.159 0.000 0.850 55 R HN 0.247 nan 8.270 nan 0.000 0.433 56 L N 0.022 121.383 121.223 0.231 0.000 2.046 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 56 L C 2.090 179.161 176.870 0.335 0.000 1.077 56 L CA 1.640 56.653 54.840 0.288 0.000 0.747 56 L CB -0.677 41.611 42.059 0.381 0.000 0.896 56 L HN 0.250 nan 8.230 nan 0.000 0.432 57 Y N 0.340 120.651 120.300 0.018 0.000 2.207 57 Y HA -0.224 4.325 4.550 -0.000 0.000 0.287 57 Y C 1.589 177.413 175.900 -0.127 0.000 1.156 57 Y CA 1.768 59.647 58.100 -0.368 0.000 1.182 57 Y CB -0.139 37.947 38.460 -0.624 0.000 0.979 57 Y HN 0.307 nan 8.280 nan 0.000 0.521 58 N N 0.049 118.750 118.700 0.002 0.000 2.380 58 N HA 0.096 4.836 4.740 -0.000 0.000 0.255 58 N C -0.772 174.736 175.510 -0.003 0.000 1.158 58 N CA 0.184 53.196 53.050 -0.063 0.000 0.878 58 N CB 0.427 38.901 38.487 -0.022 0.000 1.138 58 N HN 0.063 nan 8.380 nan 0.000 0.509 59 T N 0.657 115.232 114.554 0.033 0.000 2.795 59 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 59 T C 0.429 175.145 174.700 0.027 0.000 0.980 59 T CA -0.475 61.651 62.100 0.045 0.000 1.012 59 T CB 2.002 70.919 68.868 0.082 0.000 0.936 59 T HN 0.020 nan 8.240 nan 0.000 0.457 60 K N 3.045 123.454 120.400 0.014 0.000 2.401 60 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 60 K C 0.567 177.179 176.600 0.021 0.000 1.018 60 K CA -0.469 55.822 56.287 0.007 0.000 0.981 60 K CB 0.536 33.037 32.500 0.003 0.000 0.933 60 K HN 0.545 nan 8.250 nan 0.000 0.477 61 R N 2.543 123.055 120.500 0.020 0.000 2.481 61 R HA -0.105 4.235 4.340 -0.000 0.000 0.291 61 R C -0.729 175.582 176.300 0.019 0.000 0.934 61 R CA 0.284 56.398 56.100 0.024 0.000 1.116 61 R CB 0.195 30.506 30.300 0.018 0.000 0.895 61 R HN 0.652 nan 8.270 nan 0.000 0.410 62 A N 7.870 130.703 122.820 0.021 0.000 2.444 62 A HA 0.268 4.588 4.320 -0.000 0.000 0.273 62 A C -1.905 175.687 177.584 0.012 0.000 1.136 62 A CA -1.315 50.732 52.037 0.017 0.000 0.799 62 A CB 0.060 19.071 19.000 0.018 0.000 1.081 62 A HN 0.640 nan 8.150 nan 0.000 0.509 63 P HA 0.290 nan 4.420 nan 0.000 0.271 63 P C 0.916 178.221 177.300 0.008 0.000 1.218 63 P CA 1.139 64.244 63.100 0.008 0.000 0.780 63 P CB 0.983 32.688 31.700 0.007 0.000 0.901 64 G N 0.931 109.735 108.800 0.007 0.000 2.199 64 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.254 64 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.254 64 G C 0.396 175.300 174.900 0.006 0.000 0.982 64 G CA 0.149 45.253 45.100 0.006 0.000 0.632 64 G HN 0.910 nan 8.290 nan 0.000 0.529 65 A N -0.018 122.806 122.820 0.007 0.000 2.388 65 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 65 A C 1.137 178.724 177.584 0.004 0.000 1.095 65 A CA 0.446 52.487 52.037 0.006 0.000 0.791 65 A CB 0.315 19.320 19.000 0.008 0.000 1.029 65 A HN 0.228 nan 8.150 nan 0.000 0.489 66 N N 0.475 119.177 118.700 0.003 0.000 2.392 66 N HA -0.001 4.739 4.740 -0.000 0.000 0.177 66 N C 0.120 175.630 175.510 -0.000 0.000 1.066 66 N CA 0.492 53.543 53.050 0.002 0.000 0.895 66 N CB -0.037 38.451 38.487 0.001 0.000 0.988 66 N HN 0.652 nan 8.380 nan 0.000 0.457 67 T N 1.705 116.258 114.554 -0.001 0.000 2.905 67 T HA 0.020 4.370 4.350 -0.000 0.000 0.299 67 T C 1.303 175.999 174.700 -0.006 0.000 1.024 67 T CA 0.403 62.499 62.100 -0.006 0.000 1.151 67 T CB 1.018 69.881 68.868 -0.008 0.000 0.987 67 T HN -0.006 nan 8.240 nan 0.000 0.535 68 K N 2.289 122.684 120.400 -0.009 0.000 2.370 68 K HA 0.184 4.503 4.320 -0.000 0.000 0.194 68 K C 0.728 177.320 176.600 -0.014 0.000 1.070 68 K CA 0.471 56.754 56.287 -0.007 0.000 0.998 68 K CB 0.605 33.102 32.500 -0.005 0.000 0.911 68 K HN 0.508 nan 8.250 nan 0.000 0.533 69 R N 0.139 120.624 120.500 -0.025 0.000 2.832 69 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 69 R C -0.916 175.337 176.300 -0.079 0.000 0.996 69 R CA -0.872 55.203 56.100 -0.042 0.000 0.977 69 R CB 1.661 31.938 30.300 -0.038 0.000 1.168 69 R HN -0.131 nan 8.270 nan 0.000 0.482 70 I N 0.725 121.216 120.570 -0.132 0.000 2.644 70 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 70 I C -1.716 174.163 176.117 -0.396 0.000 1.180 70 I CA -0.357 60.778 61.300 -0.274 0.000 1.040 70 I CB 2.261 40.057 38.000 -0.340 0.000 1.255 70 I HN 0.602 nan 8.210 nan 0.000 0.422 71 D N 5.667 125.831 120.400 -0.392 0.000 2.269 71 D HA 0.473 5.113 4.640 -0.000 0.000 0.244 71 D C -0.191 175.810 176.300 -0.499 0.000 0.992 71 D CA -0.117 53.677 54.000 -0.344 0.000 0.894 71 D CB 1.440 42.175 40.800 -0.108 0.000 1.248 71 D HN 0.349 nan 8.370 nan 0.000 0.468 72 F N -0.012 120.017 119.950 0.133 0.000 2.557 72 F HA 0.314 4.841 4.527 -0.000 0.000 0.278 72 F C 1.553 177.487 175.800 0.223 0.000 1.051 72 F CA -0.174 57.919 58.000 0.155 0.000 1.357 72 F CB -0.167 38.886 39.000 0.089 0.000 1.104 72 F HN 0.380 nan 8.300 nan 0.000 0.654 73 G N -0.842 108.213 108.800 0.426 0.000 2.522 73 G HA2 0.446 4.406 3.960 -0.000 0.000 0.304 73 G HA3 0.446 4.406 3.960 -0.000 0.000 0.304 73 G C -1.617 173.319 174.900 0.060 0.000 1.210 73 G CA -0.340 44.840 45.100 0.133 0.000 0.960 73 G HN 0.203 nan 8.290 nan 0.000 0.497 74 Y N -2.118 118.125 120.300 -0.094 0.000 2.562 74 Y HA 0.655 5.204 4.550 -0.000 0.000 0.343 74 Y C -0.072 175.779 175.900 -0.081 0.000 1.025 74 Y CA -1.473 56.592 58.100 -0.058 0.000 1.082 74 Y CB 1.204 39.646 38.460 -0.029 0.000 1.264 74 Y HN 0.472 nan 8.280 nan 0.000 0.478 75 E N 1.786 122.056 120.200 0.116 0.000 2.292 75 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 75 E C -0.001 176.667 176.600 0.114 0.000 1.093 75 E CA 0.300 56.730 56.400 0.050 0.000 0.922 75 E CB 0.747 30.488 29.700 0.068 0.000 1.001 75 E HN 0.934 nan 8.360 nan 0.000 0.444 76 G N 3.325 112.102 108.800 -0.038 0.000 3.271 76 G HA2 0.060 4.019 3.960 -0.000 0.000 0.174 76 G HA3 0.060 4.019 3.960 -0.000 0.000 0.174 76 G C -0.227 174.684 174.900 0.020 0.000 1.385 76 G CA -0.452 44.658 45.100 0.017 0.000 0.979 76 G HN 0.385 nan 8.290 nan 0.000 0.610 77 D N 1.951 122.346 120.400 -0.009 0.000 2.382 77 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 77 D C -1.837 174.463 176.300 0.001 0.000 1.146 77 D CA -0.639 53.357 54.000 -0.006 0.000 0.897 77 D CB 1.025 41.810 40.800 -0.025 0.000 1.197 77 D HN 0.015 nan 8.370 nan 0.000 0.432 78 P HA 0.125 nan 4.420 nan 0.000 0.274 78 P C -0.983 176.327 177.300 0.017 0.000 1.231 78 P CA -0.288 62.796 63.100 -0.027 0.000 0.790 78 P CB 0.380 32.047 31.700 -0.056 0.000 0.951 79 Y N -1.585 118.689 120.300 -0.045 0.000 2.570 79 Y HA 0.779 5.328 4.550 -0.000 0.000 0.345 79 Y C -0.849 175.046 175.900 -0.009 0.000 1.014 79 Y CA -1.399 56.662 58.100 -0.064 0.000 1.063 79 Y CB 1.454 39.837 38.460 -0.129 0.000 1.272 79 Y HN 0.359 nan 8.280 nan 0.000 0.477 80 S N 2.970 118.785 115.700 0.191 0.000 2.668 80 S HA 0.574 5.043 4.470 -0.000 0.000 0.277 80 S C -1.480 173.257 174.600 0.227 0.000 1.170 80 S CA -0.616 57.659 58.200 0.125 0.000 0.994 80 S CB 0.257 63.480 63.200 0.038 0.000 1.051 80 S HN 0.693 nan 8.310 nan 0.000 0.484 81 I N 4.653 125.399 120.570 0.293 0.000 2.312 81 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 81 I C -0.218 176.077 176.117 0.297 0.000 1.031 81 I CA -0.682 60.765 61.300 0.245 0.000 1.293 81 I CB 1.557 39.638 38.000 0.136 0.000 1.403 81 I HN 0.306 nan 8.210 nan 0.000 0.484 82 V N 9.237 129.271 119.914 0.201 0.000 2.432 82 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 82 V C -2.022 174.193 176.094 0.201 0.000 1.046 82 V CA -1.633 60.767 62.300 0.165 0.000 0.945 82 V CB 0.848 32.726 31.823 0.092 0.000 0.992 82 V HN 0.577 nan 8.190 nan 0.000 0.471 83 P HA 0.137 nan 4.420 nan 0.000 0.261 83 P C -0.213 177.157 177.300 0.117 0.000 1.203 83 P CA 0.372 63.580 63.100 0.179 0.000 0.767 83 P CB 0.346 32.061 31.700 0.024 0.000 0.785 84 S N 1.601 117.379 115.700 0.131 0.000 2.665 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.235 84 S C 0.209 174.854 174.600 0.075 0.000 1.084 84 S CA -0.478 57.773 58.200 0.085 0.000 1.151 84 S CB 0.418 63.665 63.200 0.078 0.000 1.151 84 S HN 0.545 nan 8.310 nan 0.000 0.461 85 A N 1.757 124.622 122.820 0.076 0.000 2.477 85 A HA 0.634 4.954 4.320 -0.000 0.000 0.246 85 A C 0.118 177.728 177.584 0.044 0.000 1.078 85 A CA 0.113 52.185 52.037 0.059 0.000 0.770 85 A CB 0.164 19.201 19.000 0.061 0.000 1.011 85 A HN 0.619 nan 8.150 nan 0.000 0.494 86 L N 1.077 122.320 121.223 0.034 0.000 2.341 86 L HA 0.585 4.924 4.340 -0.000 0.000 0.267 86 L C 0.266 177.161 176.870 0.041 0.000 1.022 86 L CA -0.578 54.280 54.840 0.030 0.000 0.844 86 L CB 1.313 43.381 42.059 0.015 0.000 1.436 86 L HN 0.729 nan 8.230 nan 0.000 0.483 87 E N 0.433 120.657 120.200 0.039 0.000 2.279 87 E HA 0.446 4.796 4.350 -0.000 0.000 0.252 87 E C -1.058 175.568 176.600 0.044 0.000 0.894 87 E CA -0.567 55.863 56.400 0.051 0.000 0.785 87 E CB 2.011 31.739 29.700 0.046 0.000 1.237 87 E HN 0.611 nan 8.360 nan 0.000 0.418 88 A N 3.835 126.698 122.820 0.073 0.000 2.445 88 A HA 0.296 4.615 4.320 -0.000 0.000 0.242 88 A C -0.074 177.588 177.584 0.130 0.000 1.075 88 A CA 0.172 52.256 52.037 0.078 0.000 0.777 88 A CB 0.476 19.508 19.000 0.053 0.000 1.013 88 A HN 0.531 nan 8.150 nan 0.000 0.493 89 K N 1.587 122.049 120.400 0.103 0.000 2.507 89 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 89 K C -1.972 174.708 176.600 0.134 0.000 0.943 89 K CA -0.497 55.847 56.287 0.095 0.000 0.794 89 K CB 1.927 34.440 32.500 0.021 0.000 1.188 89 K HN 0.395 nan 8.250 nan 0.000 0.428 90 V N 6.559 126.600 119.914 0.212 0.000 2.313 90 V HA 0.363 4.482 4.120 -0.000 0.000 0.278 90 V C -2.150 174.077 176.094 0.223 0.000 1.017 90 V CA -1.875 60.559 62.300 0.223 0.000 0.823 90 V CB 1.025 33.031 31.823 0.306 0.000 1.010 90 V HN 0.775 nan 8.190 nan 0.000 0.443 91 P HA 0.180 nan 4.420 nan 0.000 0.275 91 P C 0.622 178.043 177.300 0.201 0.000 1.228 91 P CA -0.495 62.684 63.100 0.132 0.000 0.786 91 P CB 0.763 32.509 31.700 0.077 0.000 0.927 92 R N 2.428 123.073 120.500 0.243 0.000 2.152 92 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 92 R C 1.237 177.637 176.300 0.167 0.000 1.117 92 R CA 1.214 57.481 56.100 0.278 0.000 0.981 92 R CB -0.763 29.742 30.300 0.342 0.000 0.870 92 R HN 0.362 nan 8.270 nan 0.000 0.451 93 E N 1.586 121.860 120.200 0.123 0.000 2.338 93 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 93 E C 1.001 177.646 176.600 0.075 0.000 1.007 93 E CA 0.505 56.956 56.400 0.085 0.000 0.849 93 E CB -0.240 29.498 29.700 0.065 0.000 0.774 93 E HN 0.432 nan 8.360 nan 0.000 0.506 97 D N 0.722 121.132 120.400 0.017 0.000 2.420 97 D HA 0.410 5.050 4.640 -0.000 0.000 0.255 97 D C 0.141 176.455 176.300 0.023 0.000 1.185 97 D CA 0.143 54.148 54.000 0.008 0.000 0.904 97 D CB 1.864 42.658 40.800 -0.009 0.000 1.102 97 D HN 0.355 nan 8.370 nan 0.000 0.534 98 A N 2.470 125.314 122.820 0.039 0.000 2.209 98 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 98 A C 1.959 179.560 177.584 0.028 0.000 1.158 98 A CA 1.139 53.235 52.037 0.099 0.000 0.742 98 A CB -0.326 18.733 19.000 0.099 0.000 0.790 98 A HN 0.522 nan 8.150 nan 0.000 0.472 99 S N -0.851 114.817 115.700 -0.055 0.000 2.481 99 S HA -0.010 4.459 4.470 -0.000 0.000 0.231 99 S C 0.837 175.469 174.600 0.052 0.000 0.996 99 S CA 0.211 58.354 58.200 -0.095 0.000 0.942 99 S CB -0.130 63.013 63.200 -0.096 0.000 0.768 99 S HN 0.493 nan 8.310 nan 0.000 0.520 100 Q N 1.178 120.994 119.800 0.026 0.000 2.205 100 Q HA 0.494 4.834 4.340 -0.000 0.000 0.249 100 Q C -0.366 175.416 176.000 -0.364 0.000 0.948 100 Q CA -0.704 55.050 55.803 -0.082 0.000 0.895 100 Q CB 1.610 30.290 28.738 -0.097 0.000 1.249 100 Q HN 0.146 nan 8.270 nan 0.000 0.458 101 V N 3.379 122.934 119.914 -0.598 0.000 2.673 101 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 101 V C -1.867 173.835 176.094 -0.654 0.000 1.046 101 V CA -0.749 60.917 62.300 -1.057 0.000 1.126 101 V CB 0.070 31.515 31.823 -0.630 0.000 0.934 101 V HN 0.643 nan 8.190 nan 0.000 0.487 102 P HA 0.217 nan 4.420 nan 0.000 0.269 102 P C 0.278 177.493 177.300 -0.143 0.000 1.215 102 P CA 0.045 62.989 63.100 -0.259 0.000 0.780 102 P CB 0.404 32.051 31.700 -0.088 0.000 0.898 103 G N 1.124 109.867 108.800 -0.094 0.000 2.636 103 G HA2 0.150 4.109 3.960 -0.000 0.000 0.246 103 G HA3 0.150 4.109 3.960 -0.000 0.000 0.246 103 G C 1.189 176.047 174.900 -0.069 0.000 1.216 103 G CA -0.623 44.433 45.100 -0.073 0.000 0.854 103 G HN 0.655 nan 8.290 nan 0.000 0.572 104 I N -1.776 118.749 120.570 -0.074 0.000 2.454 104 I HA -0.103 4.066 4.170 -0.000 0.000 0.254 104 I C 1.328 177.356 176.117 -0.148 0.000 1.156 104 I CA 1.381 62.616 61.300 -0.107 0.000 1.433 104 I CB -0.252 37.693 38.000 -0.092 0.000 1.082 104 I HN 0.206 nan 8.210 nan 0.000 0.432 105 D N 2.003 122.338 120.400 -0.107 0.000 2.097 105 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 105 D C 2.424 178.659 176.300 -0.108 0.000 0.989 105 D CA 1.408 55.346 54.000 -0.104 0.000 0.827 105 D CB -0.266 40.498 40.800 -0.060 0.000 0.966 105 D HN 0.426 nan 8.370 nan 0.000 0.456 106 L N 0.471 121.647 121.223 -0.079 0.000 2.072 106 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 106 L C 2.572 179.378 176.870 -0.107 0.000 1.079 106 L CA 1.227 56.034 54.840 -0.055 0.000 0.752 106 L CB -0.728 41.327 42.059 -0.006 0.000 0.906 106 L HN 0.086 nan 8.230 nan 0.000 0.436 107 G N -0.218 108.477 108.800 -0.175 0.000 2.418 107 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 107 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 107 G C 1.779 176.386 174.900 -0.488 0.000 1.158 107 G CA 0.857 45.675 45.100 -0.470 0.000 0.771 107 G HN 0.457 nan 8.290 nan 0.000 0.545 108 A N 0.865 123.451 122.820 -0.390 0.000 1.883 108 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 108 A C 2.450 179.890 177.584 -0.240 0.000 1.186 108 A CA 1.799 53.546 52.037 -0.483 0.000 0.624 108 A CB -0.433 18.098 19.000 -0.783 0.000 0.822 108 A HN 0.363 nan 8.150 nan 0.000 0.444 109 R N 0.180 120.586 120.500 -0.156 0.000 2.081 109 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 109 R C 2.677 178.954 176.300 -0.038 0.000 1.131 109 R CA 1.778 57.850 56.100 -0.048 0.000 0.960 109 R CB -0.451 29.831 30.300 -0.030 0.000 0.856 109 R HN 0.737 nan 8.270 nan 0.000 0.436 110 S N 0.187 115.837 115.700 -0.083 0.000 2.382 110 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 110 S C 2.102 176.658 174.600 -0.073 0.000 1.027 110 S CA 1.321 59.486 58.200 -0.058 0.000 0.991 110 S CB -0.434 62.738 63.200 -0.047 0.000 0.823 110 S HN 0.079 nan 8.310 nan 0.000 0.469 111 V N 2.974 122.808 119.914 -0.133 0.000 2.379 111 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 111 V C 2.533 178.583 176.094 -0.072 0.000 1.044 111 V CA 1.819 64.056 62.300 -0.106 0.000 1.036 111 V CB -1.089 30.660 31.823 -0.122 0.000 0.664 111 V HN 0.463 nan 8.190 nan 0.000 0.453 112 N N 0.332 119.037 118.700 0.008 0.000 2.094 112 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 112 N C 1.898 177.404 175.510 -0.006 0.000 1.023 112 N CA 2.093 55.178 53.050 0.059 0.000 0.857 112 N CB -0.743 37.886 38.487 0.237 0.000 1.013 112 N HN 0.452 nan 8.380 nan 0.000 0.426 113 T N 0.953 115.512 114.554 0.009 0.000 2.635 113 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 113 T C 2.133 176.819 174.700 -0.024 0.000 1.040 113 T CA 1.931 64.038 62.100 0.011 0.000 1.156 113 T CB -0.504 68.373 68.868 0.014 0.000 0.863 113 T HN 0.294 nan 8.240 nan 0.000 0.430 114 V N 0.127 120.009 119.914 -0.053 0.000 2.548 114 V HA 0.035 4.155 4.120 -0.000 0.000 0.249 114 V C 2.305 178.326 176.094 -0.122 0.000 1.055 114 V CA 1.252 63.515 62.300 -0.061 0.000 1.065 114 V CB -1.141 30.658 31.823 -0.041 0.000 0.681 114 V HN 0.428 nan 8.190 nan 0.000 0.462 115 L N -0.113 120.958 121.223 -0.254 0.000 2.083 115 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 115 L C 3.019 179.680 176.870 -0.349 0.000 1.083 115 L CA 2.116 56.681 54.840 -0.458 0.000 0.752 115 L CB -0.610 40.844 42.059 -1.008 0.000 0.899 115 L HN 0.320 nan 8.230 nan 0.000 0.433 116 R N 0.332 120.725 120.500 -0.179 0.000 2.092 116 R HA -0.083 4.256 4.340 -0.000 0.000 0.231 116 R C 1.340 177.674 176.300 0.056 0.000 1.119 116 R CA 0.575 56.718 56.100 0.073 0.000 0.970 116 R CB 0.093 30.485 30.300 0.153 0.000 0.864 116 R HN 0.125 nan 8.270 nan 0.000 0.440 120 L N 1.013 122.320 121.223 0.140 0.000 2.109 120 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 120 L C 2.628 179.565 176.870 0.111 0.000 1.086 120 L CA 2.496 57.412 54.840 0.127 0.000 0.760 120 L CB -0.681 41.436 42.059 0.098 0.000 0.910 120 L HN 0.530 nan 8.230 nan 0.000 0.437 121 A N -1.573 121.302 122.820 0.091 0.000 1.902 121 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 121 A C 2.384 180.023 177.584 0.091 0.000 1.181 121 A CA 1.701 53.778 52.037 0.066 0.000 0.623 121 A CB -1.006 18.020 19.000 0.045 0.000 0.818 121 A HN 0.658 nan 8.150 nan 0.000 0.443 122 H N -0.393 118.697 119.070 0.032 0.000 2.353 122 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 122 H C 2.081 177.416 175.328 0.011 0.000 1.090 122 H CA 2.109 58.166 56.048 0.015 0.000 1.327 122 H CB -0.028 29.759 29.762 0.041 0.000 1.383 122 H HN 0.539 nan 8.280 nan 0.000 0.508 123 E N -0.064 120.179 120.200 0.073 0.000 2.058 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 123 E C 2.445 178.934 176.600 -0.184 0.000 0.997 123 E CA 1.550 57.975 56.400 0.042 0.000 0.801 123 E CB -0.518 29.287 29.700 0.175 0.000 0.746 123 E HN 0.525 nan 8.360 nan 0.000 0.450 124 H N -0.199 118.747 119.070 -0.207 0.000 2.357 124 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 124 H C 1.701 176.836 175.328 -0.322 0.000 1.082 124 H CA 1.556 57.438 56.048 -0.276 0.000 1.342 124 H CB 0.318 29.983 29.762 -0.162 0.000 1.389 124 H HN 0.143 nan 8.280 nan 0.000 0.511 125 E N 0.270 120.370 120.200 -0.167 0.000 2.150 125 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 125 E C 2.609 178.930 176.600 -0.465 0.000 0.985 125 E CA 0.546 56.794 56.400 -0.254 0.000 0.814 125 E CB -0.458 29.123 29.700 -0.198 0.000 0.752 125 E HN 0.453 nan 8.360 nan 0.000 0.466 126 C N 0.352 119.299 119.300 -0.587 0.000 2.453 126 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 126 C C 2.797 177.536 174.990 -0.418 0.000 1.262 126 C CA 0.879 59.517 59.018 -0.634 0.000 1.718 126 C CB -1.041 26.486 27.740 -0.354 0.000 2.031 126 C HN 0.488 nan 8.230 nan 0.000 0.480 127 A N -0.144 122.200 122.820 -0.793 0.000 1.940 127 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 127 A C 2.043 179.317 177.584 -0.517 0.000 1.176 127 A CA 2.149 53.561 52.037 -1.043 0.000 0.631 127 A CB -0.685 17.384 19.000 -1.552 0.000 0.814 127 A HN 0.605 nan 8.150 nan 0.000 0.446 128 Q N -0.214 119.288 119.800 -0.497 0.000 2.170 128 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 128 Q C 1.653 177.562 176.000 -0.152 0.000 0.976 128 Q CA 1.668 57.281 55.803 -0.317 0.000 0.858 128 Q CB -0.334 28.228 28.738 -0.293 0.000 0.907 128 Q HN 0.745 nan 8.270 nan 0.000 0.433 129 I N -0.992 119.499 120.570 -0.132 0.000 2.364 129 I HA -0.056 4.114 4.170 -0.000 0.000 0.241 129 I C 2.089 178.331 176.117 0.208 0.000 1.082 129 I CA 0.725 62.029 61.300 0.006 0.000 1.401 129 I CB -0.442 37.532 38.000 -0.044 0.000 1.126 129 I HN 0.192 nan 8.210 nan 0.000 0.429 130 A N 0.920 123.938 122.820 0.330 0.000 1.972 130 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 130 A C 2.016 179.850 177.584 0.417 0.000 1.169 130 A CA 1.336 53.639 52.037 0.445 0.000 0.635 130 A CB -0.716 18.365 19.000 0.135 0.000 0.810 130 A HN 0.441 nan 8.150 nan 0.000 0.446 131 L N -0.087 121.270 121.223 0.223 0.000 2.685 131 L HA 0.150 4.490 4.340 -0.000 0.000 0.233 131 L C -0.112 176.861 176.870 0.173 0.000 1.173 131 L CA -0.288 54.663 54.840 0.186 0.000 0.961 131 L CB -0.158 41.944 42.059 0.072 0.000 1.217 131 L HN 0.176 nan 8.230 nan 0.000 0.478 132 D N 1.896 122.441 120.400 0.243 0.000 2.380 132 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 132 D C -1.401 175.082 176.300 0.306 0.000 1.154 132 D CA -2.237 51.872 54.000 0.182 0.000 0.859 132 D CB 1.614 42.476 40.800 0.103 0.000 1.045 132 D HN -0.078 nan 8.370 nan 0.000 0.495 133 P HA -0.080 nan 4.420 nan 0.000 0.223 133 P C 0.956 178.397 177.300 0.236 0.000 1.151 133 P CA 0.490 63.739 63.100 0.248 0.000 0.787 133 P CB 0.205 31.964 31.700 0.099 0.000 0.788 134 A N 0.654 123.559 122.820 0.141 0.000 2.121 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 134 A C 1.962 179.574 177.584 0.047 0.000 1.154 134 A CA 1.153 53.238 52.037 0.081 0.000 0.679 134 A CB -0.725 18.302 19.000 0.044 0.000 0.795 134 A HN 0.096 nan 8.150 nan 0.000 0.458 135 K N -1.035 119.373 120.400 0.014 0.000 2.444 135 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 135 K C -0.816 175.578 176.600 -0.343 0.000 1.024 135 K CA 0.204 56.374 56.287 -0.196 0.000 1.077 135 K CB -0.038 32.264 32.500 -0.329 0.000 0.833 135 K HN 0.589 nan 8.250 nan 0.000 0.517 136 Y N 1.426 121.769 120.300 0.071 0.000 2.509 136 Y HA 0.153 4.703 4.550 -0.000 0.000 0.341 136 Y C 0.666 176.591 175.900 0.041 0.000 1.038 136 Y CA -1.862 56.278 58.100 0.066 0.000 1.089 136 Y CB 0.889 39.391 38.460 0.069 0.000 1.241 136 Y HN 0.030 nan 8.280 nan 0.000 0.468 137 N N 0.506 119.320 118.700 0.190 0.000 2.445 137 N HA 0.269 5.009 4.740 -0.000 0.000 0.264 137 N C 0.668 176.266 175.510 0.147 0.000 1.227 137 N CA 0.025 53.156 53.050 0.134 0.000 0.963 137 N CB 0.914 39.459 38.487 0.096 0.000 1.188 137 N HN 0.742 nan 8.380 nan 0.000 0.491 138 A N 0.264 123.143 122.820 0.098 0.000 2.024 138 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 138 A C 1.123 178.738 177.584 0.052 0.000 1.164 138 A CA 1.599 53.671 52.037 0.059 0.000 0.643 138 A CB -0.664 18.363 19.000 0.047 0.000 0.806 138 A HN 0.756 nan 8.150 nan 0.000 0.451 139 D N -1.193 119.277 120.400 0.116 0.000 2.363 139 D HA -0.013 4.626 4.640 -0.000 0.000 0.220 139 D C 0.848 177.178 176.300 0.051 0.000 0.994 139 D CA 0.698 54.767 54.000 0.115 0.000 0.890 139 D CB -0.213 40.688 40.800 0.168 0.000 0.906 139 D HN 0.641 nan 8.370 nan 0.000 0.530 140 H N -0.113 118.922 119.070 -0.059 0.000 2.486 140 H HA 0.199 4.755 4.556 -0.000 0.000 0.284 140 H C -0.024 174.801 175.328 -0.837 0.000 1.103 140 H CA 0.007 55.911 56.048 -0.240 0.000 1.089 140 H CB 0.645 30.461 29.762 0.090 0.000 1.603 140 H HN 0.180 nan 8.280 nan 0.000 0.557 141 K N -0.768 119.201 120.400 -0.718 0.000 2.575 141 K HA 0.569 4.889 4.320 -0.000 0.000 0.279 141 K C -1.850 174.503 176.600 -0.412 0.000 0.969 141 K CA -0.837 55.016 56.287 -0.722 0.000 0.868 141 K CB 2.704 34.983 32.500 -0.369 0.000 1.457 141 K HN -0.074 nan 8.250 nan 0.000 0.426 142 V N 0.485 120.226 119.914 -0.288 0.000 3.114 142 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 142 V C -1.726 174.320 176.094 -0.080 0.000 1.168 142 V CA -0.750 61.490 62.300 -0.100 0.000 1.015 142 V CB 2.390 34.217 31.823 0.006 0.000 1.050 142 V HN 0.833 nan 8.190 nan 0.000 0.433 143 K N 4.734 125.111 120.400 -0.040 0.000 2.535 143 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 143 K C -1.424 175.170 176.600 -0.010 0.000 0.953 143 K CA -0.571 55.697 56.287 -0.032 0.000 0.863 143 K CB 1.266 33.752 32.500 -0.022 0.000 1.111 143 K HN 0.671 nan 8.250 nan 0.000 0.431 144 L N 4.516 125.730 121.223 -0.014 0.000 2.319 144 L HA 0.370 4.710 4.340 -0.000 0.000 0.280 144 L C -0.376 176.507 176.870 0.021 0.000 1.099 144 L CA -0.834 54.016 54.840 0.017 0.000 0.828 144 L CB 1.231 43.301 42.059 0.018 0.000 1.150 144 L HN 0.299 nan 8.230 nan 0.000 0.442 145 V N 2.584 122.520 119.914 0.036 0.000 2.680 145 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 145 V C 0.807 176.929 176.094 0.048 0.000 1.052 145 V CA 0.186 62.506 62.300 0.034 0.000 0.908 145 V CB 1.297 33.136 31.823 0.027 0.000 1.001 145 V HN 1.055 nan 8.190 nan 0.000 0.431 146 G N 4.099 112.927 108.800 0.045 0.000 2.622 146 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.307 146 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.307 146 G C 1.194 176.135 174.900 0.069 0.000 1.226 146 G CA 1.021 46.151 45.100 0.050 0.000 0.997 146 G HN 1.632 nan 8.290 nan 0.000 0.551 147 S N 0.613 116.353 115.700 0.067 0.000 2.603 147 S HA 0.380 4.850 4.470 -0.000 0.000 0.229 147 S C 2.255 176.920 174.600 0.109 0.000 0.972 147 S CA 1.329 59.577 58.200 0.081 0.000 0.935 147 S CB -0.017 63.220 63.200 0.061 0.000 0.769 147 S HN 1.909 nan 8.310 nan 0.000 0.536 148 A N 1.399 124.285 122.820 0.111 0.000 2.123 148 A HA 0.240 4.560 4.320 -0.000 0.000 0.214 148 A C 1.244 178.963 177.584 0.225 0.000 1.152 148 A CA -0.228 51.895 52.037 0.143 0.000 0.728 148 A CB -0.195 18.869 19.000 0.107 0.000 0.814 148 A HN 0.519 nan 8.150 nan 0.000 0.464 149 R N -0.978 119.637 120.500 0.191 0.000 2.590 149 R HA 0.030 4.369 4.340 -0.000 0.000 0.274 149 R C 0.103 176.631 176.300 0.380 0.000 1.061 149 R CA -0.454 55.779 56.100 0.221 0.000 1.081 149 R CB 0.214 30.586 30.300 0.120 0.000 0.984 149 R HN 0.537 nan 8.270 nan 0.000 0.448 150 W N 0.977 122.334 121.300 0.094 0.000 2.525 150 W HA -0.093 4.567 4.660 -0.000 0.000 0.259 150 W C 2.021 178.665 176.519 0.208 0.000 1.253 150 W CA 1.114 58.547 57.345 0.147 0.000 1.262 150 W CB -0.910 28.613 29.460 0.105 0.000 1.122 150 W HN 0.671 nan 8.180 nan 0.000 0.607 151 T N -3.535 111.226 114.554 0.345 0.000 2.995 151 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 151 T C 1.172 175.971 174.700 0.165 0.000 1.091 151 T CA 0.702 62.937 62.100 0.226 0.000 1.128 151 T CB -0.198 68.763 68.868 0.157 0.000 0.891 151 T HN -0.054 nan 8.240 nan 0.000 0.492 152 S N 2.700 118.506 115.700 0.177 0.000 2.545 152 S HA 0.289 4.758 4.470 -0.000 0.000 0.275 152 S C -1.327 173.310 174.600 0.061 0.000 1.299 152 S CA -1.743 56.523 58.200 0.110 0.000 1.048 152 S CB 1.254 64.523 63.200 0.115 0.000 0.938 152 S HN 0.096 nan 8.310 nan 0.000 0.496 153 P HA -0.048 nan 4.420 nan 0.000 0.222 153 P C 0.259 177.520 177.300 -0.065 0.000 1.147 153 P CA 0.910 63.901 63.100 -0.182 0.000 0.790 153 P CB 0.064 31.693 31.700 -0.120 0.000 0.780 154 D N -0.130 120.289 120.400 0.032 0.000 2.347 154 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 154 D C 1.180 177.549 176.300 0.115 0.000 0.976 154 D CA 0.486 54.524 54.000 0.064 0.000 0.884 154 D CB -0.263 40.569 40.800 0.052 0.000 0.915 154 D HN 0.295 nan 8.370 nan 0.000 0.526 155 S N 0.073 115.890 115.700 0.195 0.000 2.608 155 S HA 0.175 4.644 4.470 -0.000 0.000 0.261 155 S C 0.103 174.758 174.600 0.092 0.000 1.314 155 S CA -0.588 57.723 58.200 0.184 0.000 0.992 155 S CB 1.694 65.050 63.200 0.261 0.000 0.935 155 S HN -0.082 nan 8.310 nan 0.000 0.564 156 D N 0.365 120.722 120.400 -0.072 0.000 2.552 156 D HA 0.395 5.035 4.640 -0.000 0.000 0.285 156 D C -2.121 173.949 176.300 -0.383 0.000 1.206 156 D CA -2.172 51.715 54.000 -0.189 0.000 0.826 156 D CB 1.006 41.757 40.800 -0.081 0.000 1.179 156 D HN 0.127 nan 8.370 nan 0.000 0.508 157 P HA -0.157 nan 4.420 nan 0.000 0.216 157 P C 1.390 178.253 177.300 -0.730 0.000 1.154 157 P CA 1.436 63.805 63.100 -1.217 0.000 0.865 157 P CB 0.336 31.067 31.700 -1.615 0.000 0.789 158 T N -0.382 113.931 114.554 -0.400 0.000 2.684 158 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 158 T C 1.789 176.268 174.700 -0.368 0.000 1.036 158 T CA 1.942 63.857 62.100 -0.307 0.000 1.148 158 T CB -0.549 68.350 68.868 0.051 0.000 0.863 158 T HN 0.118 nan 8.240 nan 0.000 0.436 159 K N 1.420 121.671 120.400 -0.247 0.000 2.057 159 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 159 K C 1.828 178.303 176.600 -0.209 0.000 1.049 159 K CA 1.483 57.657 56.287 -0.188 0.000 0.931 159 K CB -0.490 31.941 32.500 -0.116 0.000 0.714 159 K HN 0.199 nan 8.250 nan 0.000 0.440 160 D N -0.183 120.101 120.400 -0.194 0.000 2.117 160 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 160 D C 1.920 178.064 176.300 -0.260 0.000 0.987 160 D CA 1.369 55.302 54.000 -0.112 0.000 0.829 160 D CB -0.187 40.689 40.800 0.127 0.000 0.961 160 D HN 0.076 nan 8.370 nan 0.000 0.460 161 V N 1.627 121.278 119.914 -0.438 0.000 2.358 161 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 161 V C 2.361 178.148 176.094 -0.512 0.000 1.047 161 V CA 1.352 63.296 62.300 -0.594 0.000 1.035 161 V CB -0.286 30.860 31.823 -1.128 0.000 0.658 161 V HN 0.085 nan 8.190 nan 0.000 0.452 162 E N 0.113 120.053 120.200 -0.434 0.000 2.106 162 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 162 E C 2.329 178.745 176.600 -0.306 0.000 0.984 162 E CA 1.667 57.882 56.400 -0.309 0.000 0.806 162 E CB -0.604 28.966 29.700 -0.217 0.000 0.750 162 E HN 0.558 nan 8.360 nan 0.000 0.458 163 T N 1.271 115.636 114.554 -0.314 0.000 2.788 163 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 163 T C 1.918 176.285 174.700 -0.555 0.000 1.044 163 T CA 1.433 63.343 62.100 -0.317 0.000 1.139 163 T CB -0.150 68.589 68.868 -0.215 0.000 0.867 163 T HN 0.277 nan 8.240 nan 0.000 0.454 164 A N 1.698 124.019 122.820 -0.832 0.000 1.873 164 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 164 A C 2.257 179.385 177.584 -0.760 0.000 1.186 164 A CA 1.515 52.710 52.037 -1.403 0.000 0.616 164 A CB -0.406 17.852 19.000 -1.236 0.000 0.823 164 A HN 0.443 nan 8.150 nan 0.000 0.442 165 K N -0.311 119.789 120.400 -0.501 0.000 2.032 165 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 165 K C 2.156 178.594 176.600 -0.269 0.000 1.048 165 K CA 1.663 57.753 56.287 -0.328 0.000 0.927 165 K CB -0.206 32.145 32.500 -0.248 0.000 0.712 165 K HN 0.460 nan 8.250 nan 0.000 0.441 166 E N 0.323 120.364 120.200 -0.264 0.000 2.051 166 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 166 E C 2.054 178.540 176.600 -0.189 0.000 0.991 166 E CA 0.947 57.232 56.400 -0.191 0.000 0.799 166 E CB -0.568 29.034 29.700 -0.164 0.000 0.748 166 E HN 0.523 nan 8.360 nan 0.000 0.449 167 A N 0.615 123.276 122.820 -0.265 0.000 1.892 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 167 A C 2.347 179.811 177.584 -0.200 0.000 1.188 167 A CA 1.883 53.766 52.037 -0.257 0.000 0.631 167 A CB -0.666 18.122 19.000 -0.353 0.000 0.822 167 A HN 0.430 nan 8.150 nan 0.000 0.447 168 I N -0.508 119.941 120.570 -0.202 0.000 2.163 168 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 168 I C 2.996 179.056 176.117 -0.094 0.000 1.081 168 I CA 1.066 62.324 61.300 -0.071 0.000 1.353 168 I CB -0.424 37.507 38.000 -0.114 0.000 1.054 168 I HN 0.341 nan 8.210 nan 0.000 0.407 169 A N 0.426 123.172 122.820 -0.123 0.000 1.978 169 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 169 A C 1.873 179.407 177.584 -0.083 0.000 1.170 169 A CA 2.177 54.147 52.037 -0.111 0.000 0.636 169 A CB -0.611 18.327 19.000 -0.104 0.000 0.810 169 A HN 0.379 nan 8.150 nan 0.000 0.448 170 D N -0.538 119.823 120.400 -0.065 0.000 2.183 170 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 170 D C 2.175 178.471 176.300 -0.007 0.000 0.969 170 D CA 1.371 55.351 54.000 -0.033 0.000 0.842 170 D CB -0.185 40.599 40.800 -0.027 0.000 0.957 170 D HN 0.375 nan 8.370 nan 0.000 0.484 171 S N 0.037 115.740 115.700 0.005 0.000 2.395 171 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 171 S C 1.975 176.549 174.600 -0.044 0.000 1.027 171 S CA 0.533 58.752 58.200 0.031 0.000 0.965 171 S CB 0.201 63.475 63.200 0.122 0.000 0.812 171 S HN 0.471 nan 8.310 nan 0.000 0.482 172 I N -2.453 118.025 120.570 -0.152 0.000 4.227 172 I HA 0.506 4.676 4.170 -0.000 0.000 0.334 172 I C 0.786 176.829 176.117 -0.124 0.000 1.341 172 I CA -0.020 61.125 61.300 -0.258 0.000 1.123 172 I CB -0.089 37.396 38.000 -0.858 0.000 1.097 172 I HN 0.249 nan 8.210 nan 0.000 0.399 176 P HA 0.134 nan 4.420 nan 0.000 0.269 176 P C 0.197 177.510 177.300 0.023 0.000 1.209 176 P CA -0.022 63.081 63.100 0.005 0.000 0.776 176 P CB 0.611 32.221 31.700 -0.149 0.000 0.876 177 N N 0.741 119.462 118.700 0.035 0.000 2.159 177 N HA 0.066 4.805 4.740 -0.000 0.000 0.217 177 N C -0.020 175.483 175.510 -0.010 0.000 1.223 177 N CA -0.073 52.988 53.050 0.019 0.000 0.896 177 N CB 0.457 38.970 38.487 0.044 0.000 1.064 177 N HN 0.164 nan 8.380 nan 0.000 0.518 178 R N 0.701 121.184 120.500 -0.029 0.000 2.532 178 R HA 0.468 4.808 4.340 -0.000 0.000 0.297 178 R C -1.082 175.226 176.300 0.014 0.000 0.984 178 R CA -0.549 55.568 56.100 0.028 0.000 0.884 178 R CB 2.242 32.626 30.300 0.141 0.000 1.182 178 R HN 0.193 nan 8.270 nan 0.000 0.442 182 S N 1.414 117.126 115.700 0.020 0.000 2.584 182 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 182 S C 1.095 175.728 174.600 0.056 0.000 1.346 182 S CA -0.213 58.022 58.200 0.058 0.000 1.018 182 S CB 1.742 65.001 63.200 0.098 0.000 0.899 182 S HN 0.836 nan 8.310 nan 0.000 0.542 183 R N 1.549 122.090 120.500 0.068 0.000 2.113 183 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 183 R C 2.078 178.419 176.300 0.068 0.000 1.142 183 R CA 2.176 58.313 56.100 0.061 0.000 0.953 183 R CB -0.423 29.919 30.300 0.069 0.000 0.860 183 R HN 0.801 nan 8.270 nan 0.000 0.438 184 K N -0.530 119.912 120.400 0.071 0.000 2.057 184 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 184 K C 2.099 178.752 176.600 0.089 0.000 1.049 184 K CA 1.415 57.746 56.287 0.073 0.000 0.931 184 K CB -0.141 32.394 32.500 0.059 0.000 0.714 184 K HN 0.275 nan 8.250 nan 0.000 0.440 185 A N 1.188 124.047 122.820 0.065 0.000 1.930 185 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 185 A C 2.061 179.792 177.584 0.245 0.000 1.175 185 A CA 1.038 53.137 52.037 0.103 0.000 0.627 185 A CB -0.450 18.499 19.000 -0.086 0.000 0.815 185 A HN 0.225 nan 8.150 nan 0.000 0.443 186 L N 0.187 121.507 121.223 0.162 0.000 2.046 186 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 186 L C 2.506 179.439 176.870 0.105 0.000 1.077 186 L CA 2.544 57.465 54.840 0.136 0.000 0.747 186 L CB -0.721 41.379 42.059 0.068 0.000 0.896 186 L HN 0.307 nan 8.230 nan 0.000 0.432 187 S N -0.007 115.752 115.700 0.098 0.000 2.370 187 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 187 S C 2.112 176.791 174.600 0.132 0.000 1.033 187 S CA 1.205 59.458 58.200 0.089 0.000 1.011 187 S CB -0.751 62.506 63.200 0.095 0.000 0.852 187 S HN 0.672 nan 8.310 nan 0.000 0.457 188 A N 0.415 123.353 122.820 0.198 0.000 1.933 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 188 A C 2.354 180.105 177.584 0.279 0.000 1.175 188 A CA 1.526 53.726 52.037 0.271 0.000 0.628 188 A CB -1.176 18.047 19.000 0.372 0.000 0.814 188 A HN 0.630 nan 8.150 nan 0.000 0.444 189 C N -0.984 118.461 119.300 0.242 0.000 2.450 189 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 189 C C 2.581 177.583 174.990 0.020 0.000 1.335 189 C CA 1.003 60.102 59.018 0.134 0.000 1.749 189 C CB -1.008 26.791 27.740 0.098 0.000 1.963 189 C HN 0.744 nan 8.230 nan 0.000 0.501 190 K N 0.116 120.478 120.400 -0.062 0.000 2.089 190 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 190 K C 0.382 176.706 176.600 -0.459 0.000 1.048 190 K CA 1.913 58.007 56.287 -0.322 0.000 0.926 190 K CB -0.133 32.092 32.500 -0.459 0.000 0.714 190 K HN 0.618 nan 8.250 nan 0.000 0.448 191 Y N -0.691 119.637 120.300 0.047 0.000 2.715 191 Y HA 0.184 4.734 4.550 -0.000 0.000 0.255 191 Y C -0.298 175.622 175.900 0.033 0.000 1.139 191 Y CA -0.812 57.303 58.100 0.025 0.000 1.151 191 Y CB 0.090 38.555 38.460 0.009 0.000 1.201 191 Y HN 0.084 nan 8.280 nan 0.000 0.556 192 H N 4.666 123.782 119.070 0.077 0.000 3.004 192 H HA 0.026 4.582 4.556 -0.000 0.000 0.316 192 H C -1.633 173.715 175.328 0.033 0.000 1.014 192 H CA -1.152 54.925 56.048 0.048 0.000 1.454 192 H CB 1.583 31.342 29.762 -0.006 0.000 1.472 192 H HN 0.150 nan 8.280 nan 0.000 0.571 193 P HA -0.154 nan 4.420 nan 0.000 0.218 193 P C 0.999 178.341 177.300 0.070 0.000 1.148 193 P CA 1.339 64.410 63.100 -0.049 0.000 0.822 193 P CB 0.432 32.058 31.700 -0.123 0.000 0.784 194 K N -0.375 120.162 120.400 0.228 0.000 2.057 194 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 194 K C 2.358 179.038 176.600 0.133 0.000 1.050 194 K CA 1.022 57.427 56.287 0.196 0.000 0.935 194 K CB -0.468 32.169 32.500 0.229 0.000 0.715 194 K HN 0.190 nan 8.250 nan 0.000 0.439 195 L N 0.901 122.220 121.223 0.161 0.000 2.056 195 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 195 L C 2.349 179.223 176.870 0.007 0.000 1.078 195 L CA 0.625 55.479 54.840 0.023 0.000 0.749 195 L CB -0.443 41.590 42.059 -0.043 0.000 0.901 195 L HN 0.147 nan 8.230 nan 0.000 0.433 196 I N 0.569 121.164 120.570 0.042 0.000 2.208 196 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 196 I C 2.630 178.760 176.117 0.021 0.000 1.097 196 I CA 1.637 62.952 61.300 0.026 0.000 1.363 196 I CB -0.886 37.149 38.000 0.058 0.000 1.051 196 I HN 0.371 nan 8.210 nan 0.000 0.413 197 E N 1.638 121.861 120.200 0.037 0.000 2.106 197 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 197 E C 2.226 178.859 176.600 0.056 0.000 0.984 197 E CA 1.327 57.753 56.400 0.042 0.000 0.806 197 E CB -0.309 29.416 29.700 0.041 0.000 0.750 197 E HN 0.169 nan 8.360 nan 0.000 0.458 198 R N 0.384 120.912 120.500 0.047 0.000 2.120 198 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 198 R C 1.902 178.245 176.300 0.071 0.000 1.123 198 R CA 1.605 57.743 56.100 0.063 0.000 0.975 198 R CB -0.510 29.808 30.300 0.031 0.000 0.866 198 R HN 0.313 nan 8.270 nan 0.000 0.446 199 V N -3.378 116.523 119.914 -0.021 0.000 3.444 199 V HA 0.416 4.535 4.120 -0.000 0.000 0.308 199 V C 1.851 177.831 176.094 -0.188 0.000 1.371 199 V CA 0.686 62.894 62.300 -0.153 0.000 1.141 199 V CB -0.160 31.559 31.823 -0.174 0.000 1.037 199 V HN 0.260 nan 8.190 nan 0.000 0.433 200 K N 1.783 122.163 120.400 -0.033 0.000 2.044 200 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 200 K C 1.921 178.511 176.600 -0.017 0.000 1.049 200 K CA 2.161 58.446 56.287 -0.004 0.000 0.927 200 K CB -1.734 30.802 32.500 0.060 0.000 0.713 200 K HN 1.035 nan 8.250 nan 0.000 0.443 201 Y N 1.310 121.601 120.300 -0.014 0.000 2.483 201 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 201 Y C 2.122 178.012 175.900 -0.016 0.000 1.143 201 Y CA 1.549 59.640 58.100 -0.014 0.000 1.289 201 Y CB -1.248 37.203 38.460 -0.014 0.000 0.983 201 Y HN 0.235 nan 8.280 nan 0.000 0.556 202 T N -1.763 112.421 114.554 -0.617 0.000 3.148 202 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 202 T C 0.640 175.222 174.700 -0.197 0.000 1.134 202 T CA 0.094 61.928 62.100 -0.443 0.000 1.051 202 T CB -0.545 68.009 68.868 -0.525 0.000 0.959 202 T HN 0.461 nan 8.240 nan 0.000 0.525 203 R N 0.315 120.737 120.500 -0.130 0.000 2.555 203 R HA -0.063 4.277 4.340 -0.000 0.000 0.307 203 R C -0.757 175.496 176.300 -0.079 0.000 1.019 203 R CA 0.465 56.522 56.100 -0.072 0.000 0.859 203 R CB -1.545 28.728 30.300 -0.045 0.000 2.370 203 R HN 0.800 nan 8.270 nan 0.000 0.504 204 A N 2.958 125.735 122.820 -0.072 0.000 2.547 204 A HA 0.438 4.758 4.320 -0.000 0.000 0.297 204 A C 0.213 177.781 177.584 -0.027 0.000 1.056 204 A CA -0.211 51.788 52.037 -0.064 0.000 0.688 204 A CB 1.405 20.343 19.000 -0.103 0.000 1.282 204 A HN 0.665 nan 8.150 nan 0.000 0.400 205 E N 0.270 120.471 120.200 0.001 0.000 2.562 205 E HA 0.333 4.683 4.350 -0.000 0.000 0.214 205 E C 0.270 176.947 176.600 0.128 0.000 0.979 205 E CA 0.535 56.973 56.400 0.064 0.000 1.002 205 E CB 0.461 30.206 29.700 0.076 0.000 1.048 205 E HN 0.808 nan 8.360 nan 0.000 0.488 206 S N 0.310 116.013 115.700 0.004 0.000 2.596 206 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 206 S C -0.846 173.649 174.600 -0.175 0.000 1.155 206 S CA -1.086 57.025 58.200 -0.148 0.000 0.827 206 S CB 1.465 64.488 63.200 -0.296 0.000 1.130 206 S HN 0.100 nan 8.310 nan 0.000 0.467 207 I N 2.767 123.195 120.570 -0.237 0.000 2.353 207 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 207 I C 0.801 176.798 176.117 -0.201 0.000 0.992 207 I CA -0.062 61.114 61.300 -0.207 0.000 1.268 207 I CB 1.070 38.945 38.000 -0.208 0.000 1.387 207 I HN 1.032 nan 8.210 nan 0.000 0.478 208 T N 2.836 117.279 114.554 -0.184 0.000 2.942 208 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 208 T C 1.351 175.950 174.700 -0.168 0.000 1.044 208 T CA -0.745 61.262 62.100 -0.154 0.000 1.023 208 T CB 1.951 70.744 68.868 -0.126 0.000 1.123 208 T HN 0.219 nan 8.240 nan 0.000 0.512 209 I N 0.700 121.193 120.570 -0.128 0.000 2.151 209 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 209 I C 1.157 177.196 176.117 -0.130 0.000 1.080 209 I CA 1.305 62.534 61.300 -0.117 0.000 1.339 209 I CB -1.455 36.501 38.000 -0.073 0.000 1.039 209 I HN 0.740 nan 8.210 nan 0.000 0.409 213 K N 1.360 121.648 120.400 -0.185 0.000 2.026 213 K HA -0.060 4.259 4.320 -0.000 0.000 0.208 213 K C 2.009 178.579 176.600 -0.050 0.000 1.048 213 K CA 1.889 58.139 56.287 -0.061 0.000 0.929 213 K CB -0.123 32.349 32.500 -0.048 0.000 0.713 213 K HN 0.379 nan 8.250 nan 0.000 0.439 214 A N 0.858 123.624 122.820 -0.090 0.000 1.898 214 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 214 A C 2.068 179.618 177.584 -0.057 0.000 1.181 214 A CA 1.071 53.071 52.037 -0.062 0.000 0.620 214 A CB -0.452 18.505 19.000 -0.071 0.000 0.819 214 A HN 0.149 nan 8.150 nan 0.000 0.442 215 L N -1.809 119.331 121.223 -0.139 0.000 2.027 215 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 215 L C 1.932 178.850 176.870 0.079 0.000 1.074 215 L CA 1.519 56.285 54.840 -0.123 0.000 0.745 215 L CB -0.427 41.414 42.059 -0.362 0.000 0.898 215 L HN 0.636 nan 8.230 nan 0.000 0.433 216 W N -0.295 120.966 121.300 -0.065 0.000 3.211 216 W HA 0.227 4.887 4.660 -0.000 0.000 0.292 216 W C 0.500 176.980 176.519 -0.066 0.000 1.268 216 W CA -0.348 56.953 57.345 -0.074 0.000 1.702 216 W CB -0.822 28.590 29.460 -0.080 0.000 1.092 216 W HN 0.220 nan 8.180 nan 0.000 0.643 217 E N 0.017 120.300 120.200 0.139 0.000 2.252 217 E HA -0.167 4.182 4.350 -0.000 0.000 0.218 217 E C -0.288 176.346 176.600 0.057 0.000 1.253 217 E CA 0.412 56.852 56.400 0.066 0.000 0.705 217 E CB -1.891 27.834 29.700 0.041 0.000 1.172 217 E HN 0.047 nan 8.360 nan 0.000 0.369 218 V N -2.507 117.452 119.914 0.074 0.000 2.459 218 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 218 V C 1.332 177.447 176.094 0.035 0.000 1.029 218 V CA -0.327 62.004 62.300 0.051 0.000 0.874 218 V CB 2.023 33.889 31.823 0.072 0.000 0.985 218 V HN 0.281 nan 8.190 nan 0.000 0.438 219 E N 2.765 122.980 120.200 0.024 0.000 2.070 219 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 219 E C 0.706 177.313 176.600 0.011 0.000 1.004 219 E CA 2.038 58.448 56.400 0.017 0.000 0.805 219 E CB 0.299 30.011 29.700 0.020 0.000 0.744 219 E HN 0.904 nan 8.360 nan 0.000 0.451 220 E N -0.393 119.815 120.200 0.013 0.000 2.290 220 E HA 0.359 4.709 4.350 -0.000 0.000 0.274 220 E C -1.468 175.142 176.600 0.018 0.000 0.889 220 E CA -0.462 55.942 56.400 0.007 0.000 0.760 220 E CB 1.346 31.045 29.700 -0.001 0.000 1.206 220 E HN 0.083 nan 8.360 nan 0.000 0.419 221 I N 4.813 125.390 120.570 0.012 0.000 2.378 221 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 221 I C -0.280 175.830 176.117 -0.011 0.000 0.992 221 I CA -1.106 60.208 61.300 0.023 0.000 1.154 221 I CB 1.585 39.606 38.000 0.033 0.000 1.315 221 I HN 0.335 nan 8.210 nan 0.000 0.448 222 V N 4.874 124.769 119.914 -0.031 0.000 2.628 222 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 222 V C -0.431 175.589 176.094 -0.123 0.000 1.045 222 V CA -0.610 61.637 62.300 -0.087 0.000 0.905 222 V CB 1.814 33.562 31.823 -0.126 0.000 0.997 222 V HN 0.386 nan 8.190 nan 0.000 0.436 223 V N 3.605 123.443 119.914 -0.128 0.000 2.398 223 V HA 0.668 4.787 4.120 -0.000 0.000 0.286 223 V C 1.057 177.031 176.094 -0.200 0.000 1.026 223 V CA 0.170 62.397 62.300 -0.122 0.000 0.868 223 V CB 1.446 33.236 31.823 -0.055 0.000 0.982 223 V HN 1.208 nan 8.190 nan 0.000 0.443 224 G N 2.192 110.833 108.800 -0.264 0.000 2.621 224 G HA2 0.371 4.331 3.960 -0.000 0.000 0.306 224 G HA3 0.371 4.331 3.960 -0.000 0.000 0.306 224 G C 0.846 175.790 174.900 0.074 0.000 0.893 224 G CA 0.433 45.342 45.100 -0.319 0.000 1.486 224 G HN 0.879 nan 8.290 nan 0.000 0.477 225 T N -0.480 114.128 114.554 0.092 0.000 3.015 225 T HA 0.430 4.780 4.350 -0.000 0.000 0.250 225 T C 1.436 176.222 174.700 0.143 0.000 1.057 225 T CA 0.510 62.670 62.100 0.101 0.000 1.066 225 T CB 0.278 69.172 68.868 0.044 0.000 0.959 225 T HN 0.626 nan 8.240 nan 0.000 0.488 226 A N 2.115 125.065 122.820 0.218 0.000 2.531 226 A HA 0.517 4.837 4.320 -0.000 0.000 0.236 226 A C 0.400 178.072 177.584 0.146 0.000 1.062 226 A CA -0.200 51.943 52.037 0.176 0.000 0.760 226 A CB 0.126 19.258 19.000 0.220 0.000 0.995 226 A HN 0.535 nan 8.150 nan 0.000 0.501 227 R N 0.005 120.565 120.500 0.101 0.000 2.837 227 R HA 0.663 5.002 4.340 -0.000 0.000 0.271 227 R C -1.224 175.173 176.300 0.162 0.000 0.993 227 R CA -0.698 55.474 56.100 0.119 0.000 0.931 227 R CB 2.164 32.509 30.300 0.075 0.000 1.206 227 R HN 0.751 nan 8.270 nan 0.000 0.474 228 V N -1.785 118.261 119.914 0.221 0.000 2.925 228 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 228 V C -0.063 176.190 176.094 0.265 0.000 1.104 228 V CA -1.349 61.087 62.300 0.226 0.000 0.954 228 V CB 1.760 33.658 31.823 0.125 0.000 1.022 228 V HN 0.917 nan 8.190 nan 0.000 0.427 229 A N 2.704 125.636 122.820 0.186 0.000 2.520 229 A HA 0.634 4.954 4.320 -0.000 0.000 0.245 229 A C 0.712 178.236 177.584 -0.100 0.000 1.072 229 A CA 0.639 52.603 52.037 -0.122 0.000 0.761 229 A CB -0.286 18.617 19.000 -0.160 0.000 1.004 229 A HN 1.564 nan 8.150 nan 0.000 0.499 235 S N -1.036 114.484 115.700 -0.299 0.000 2.615 235 S HA 0.873 5.343 4.470 -0.000 0.000 0.269 235 S C -1.302 173.027 174.600 -0.452 0.000 1.161 235 S CA -0.873 57.170 58.200 -0.262 0.000 0.817 235 S CB 1.660 64.821 63.200 -0.065 0.000 1.131 235 S HN 0.551 nan 8.310 nan 0.000 0.467 236 F N 0.462 120.423 119.950 0.020 0.000 2.508 236 F HA 0.763 5.290 4.527 -0.000 0.000 0.325 236 F C 0.941 176.757 175.800 0.026 0.000 1.090 236 F CA -0.244 57.770 58.000 0.023 0.000 0.945 236 F CB 2.251 41.268 39.000 0.028 0.000 1.156 236 F HN 0.991 nan 8.300 nan 0.000 0.463 237 G N 1.071 109.986 108.800 0.192 0.000 2.388 237 G HA2 0.411 4.370 3.960 -0.000 0.000 0.330 237 G HA3 0.411 4.370 3.960 -0.000 0.000 0.330 237 G C -1.325 173.648 174.900 0.123 0.000 1.142 237 G CA -0.701 44.473 45.100 0.122 0.000 0.908 237 G HN 0.456 nan 8.290 nan 0.000 0.473 238 D N 1.654 122.112 120.400 0.096 0.000 2.383 238 D HA 0.086 4.725 4.640 -0.000 0.000 0.252 238 D C 1.709 178.033 176.300 0.040 0.000 1.166 238 D CA -0.373 53.684 54.000 0.094 0.000 0.879 238 D CB 2.040 42.902 40.800 0.103 0.000 1.164 238 D HN 0.013 nan 8.370 nan 0.000 0.462 239 V N 1.876 121.795 119.914 0.010 0.000 2.407 239 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 239 V C 1.228 177.060 176.094 -0.438 0.000 1.055 239 V CA 1.274 63.441 62.300 -0.221 0.000 1.049 239 V CB -0.341 31.327 31.823 -0.259 0.000 0.662 239 V HN 0.662 nan 8.190 nan 0.000 0.455 240 W N -0.018 121.267 121.300 -0.025 0.000 3.325 240 W HA 0.546 5.206 4.660 -0.000 0.000 0.370 240 W C 1.527 178.028 176.519 -0.030 0.000 1.169 240 W CA 0.492 57.814 57.345 -0.038 0.000 1.874 240 W CB -0.592 28.852 29.460 -0.028 0.000 1.076 240 W HN 0.378 nan 8.180 nan 0.000 0.684 241 G N 2.556 111.409 108.800 0.088 0.000 2.578 241 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.284 241 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.284 241 G C -1.742 173.198 174.900 0.066 0.000 1.283 241 G CA 0.244 45.376 45.100 0.053 0.000 0.944 241 G HN 0.072 nan 8.290 nan 0.000 0.558 242 P HA 0.290 nan 4.420 nan 0.000 0.259 242 P C -0.583 176.683 177.300 -0.057 0.000 1.530 242 P CA 0.025 63.124 63.100 -0.003 0.000 1.022 242 P CB 0.269 31.962 31.700 -0.011 0.000 1.514 243 D N -0.262 120.127 120.400 -0.018 0.000 2.387 243 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 243 D C 0.021 176.273 176.300 -0.080 0.000 1.081 243 D CA -0.586 53.381 54.000 -0.055 0.000 0.994 243 D CB 1.728 42.546 40.800 0.030 0.000 1.127 243 D HN -0.195 nan 8.370 nan 0.000 0.513 244 V N 0.569 120.408 119.914 -0.126 0.000 2.735 244 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 244 V C -1.205 174.936 176.094 0.078 0.000 1.061 244 V CA -0.917 61.333 62.300 -0.085 0.000 0.913 244 V CB 2.358 33.993 31.823 -0.313 0.000 1.005 244 V HN 0.628 nan 8.190 nan 0.000 0.428 245 W N 4.966 126.212 121.300 -0.090 0.000 3.032 245 W HA 0.809 5.469 4.660 -0.000 0.000 0.335 245 W C -2.256 174.202 176.519 -0.103 0.000 1.154 245 W CA -0.606 56.684 57.345 -0.092 0.000 1.204 245 W CB 1.644 31.055 29.460 -0.082 0.000 1.416 245 W HN 0.442 nan 8.180 nan 0.000 0.521 246 L N 4.541 125.173 121.223 -0.985 0.000 2.388 246 L HA 1.001 5.341 4.340 -0.000 0.000 0.264 246 L C 0.208 175.991 176.870 -1.812 0.000 0.998 246 L CA -0.443 53.780 54.840 -1.028 0.000 0.817 246 L CB 2.374 44.090 42.059 -0.573 0.000 1.338 246 L HN 0.637 nan 8.230 nan 0.000 0.414 247 G N 0.292 108.302 108.800 -1.316 0.000 2.646 247 G HA2 0.363 4.322 3.960 -0.000 0.000 0.291 247 G HA3 0.363 4.322 3.960 -0.000 0.000 0.291 247 G C -2.433 172.316 174.900 -0.251 0.000 1.445 247 G CA -0.527 44.037 45.100 -0.894 0.000 0.814 247 G HN 0.308 nan 8.290 nan 0.000 0.495 248 Y N 1.554 121.770 120.300 -0.141 0.000 2.425 248 Y HA 0.589 5.138 4.550 -0.000 0.000 0.347 248 Y C -0.566 175.383 175.900 0.082 0.000 0.976 248 Y CA -0.610 57.474 58.100 -0.027 0.000 1.190 248 Y CB 1.168 39.607 38.460 -0.036 0.000 1.136 248 Y HN 0.303 nan 8.280 nan 0.000 0.517 249 V N 6.156 125.714 119.914 -0.593 0.000 2.444 249 V HA 0.239 4.359 4.120 -0.000 0.000 0.294 249 V C 0.051 175.725 176.094 -0.699 0.000 1.022 249 V CA -1.034 60.995 62.300 -0.451 0.000 0.850 249 V CB 1.427 33.153 31.823 -0.162 0.000 0.992 249 V HN 0.844 nan 8.190 nan 0.000 0.426 250 S N 2.686 118.046 115.700 -0.568 0.000 2.563 250 S HA -0.011 4.459 4.470 -0.000 0.000 0.294 250 S C 0.826 175.347 174.600 -0.133 0.000 1.279 250 S CA -0.177 57.844 58.200 -0.299 0.000 1.069 250 S CB 0.235 63.428 63.200 -0.011 0.000 0.828 250 S HN 0.756 nan 8.310 nan 0.000 0.497 251 D N 2.650 123.015 120.400 -0.057 0.000 2.336 251 D HA 0.042 4.682 4.640 -0.000 0.000 0.229 251 D C 0.292 176.615 176.300 0.038 0.000 1.061 251 D CA 0.168 54.166 54.000 -0.004 0.000 0.875 251 D CB -0.365 40.447 40.800 0.019 0.000 0.904 251 D HN 0.497 nan 8.370 nan 0.000 0.525 252 N N 2.098 120.836 118.700 0.064 0.000 2.365 252 N HA -0.054 4.686 4.740 -0.000 0.000 0.265 252 N C -1.447 174.102 175.510 0.065 0.000 1.288 252 N CA -0.810 52.287 53.050 0.079 0.000 0.869 252 N CB 1.312 39.864 38.487 0.107 0.000 1.071 252 N HN 0.010 nan 8.380 nan 0.000 0.480 253 P HA 0.027 nan 4.420 nan 0.000 0.233 253 P C -0.786 176.541 177.300 0.045 0.000 1.167 253 P CA 0.914 64.040 63.100 0.044 0.000 0.770 253 P CB 0.398 32.119 31.700 0.034 0.000 0.837 254 D N 0.820 121.250 120.400 0.050 0.000 2.517 254 D HA 0.267 4.906 4.640 -0.000 0.000 0.301 254 D C -2.485 173.845 176.300 0.050 0.000 1.202 254 D CA -1.523 52.501 54.000 0.041 0.000 0.910 254 D CB 0.581 41.399 40.800 0.030 0.000 1.021 254 D HN 0.153 nan 8.370 nan 0.000 0.499 255 P HA 0.050 nan 4.420 nan 0.000 0.266 255 P C -0.228 177.067 177.300 -0.009 0.000 1.195 255 P CA -0.009 63.163 63.100 0.121 0.000 0.768 255 P CB 0.827 32.658 31.700 0.219 0.000 0.838 256 S N 1.534 117.178 115.700 -0.094 0.000 2.594 256 S HA 0.257 4.726 4.470 -0.000 0.000 0.296 256 S C 0.957 175.178 174.600 -0.632 0.000 1.124 256 S CA -0.754 57.292 58.200 -0.256 0.000 1.011 256 S CB 0.799 63.941 63.200 -0.097 0.000 1.016 256 S HN 0.253 nan 8.310 nan 0.000 0.485 257 V N 2.762 122.237 119.914 -0.732 0.000 3.026 257 V HA 0.005 4.125 4.120 -0.000 0.000 0.265 257 V C 1.346 177.319 176.094 -0.202 0.000 1.121 257 V CA 1.774 63.582 62.300 -0.819 0.000 1.142 257 V CB -0.923 30.450 31.823 -0.749 0.000 0.730 257 V HN 0.882 nan 8.190 nan 0.000 0.503 258 E N 0.626 120.775 120.200 -0.085 0.000 2.447 258 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 258 E C 0.907 177.628 176.600 0.202 0.000 1.028 258 E CA 0.122 56.616 56.400 0.157 0.000 0.876 258 E CB 0.325 30.074 29.700 0.083 0.000 0.885 258 E HN 0.830 nan 8.360 nan 0.000 0.500 259 E N 2.284 122.488 120.200 0.007 0.000 2.200 259 E HA 0.153 4.503 4.350 -0.000 0.000 0.283 259 E C -2.529 173.647 176.600 -0.706 0.000 1.015 259 E CA -2.925 53.350 56.400 -0.209 0.000 0.819 259 E CB 0.900 30.588 29.700 -0.019 0.000 1.081 259 E HN -0.249 nan 8.360 nan 0.000 0.397 260 P HA -0.062 nan 4.420 nan 0.000 0.258 260 P C -1.136 175.725 177.300 -0.731 0.000 1.172 260 P CA 0.500 62.448 63.100 -1.919 0.000 0.762 260 P CB 0.738 31.122 31.700 -2.192 0.000 0.764 261 S N 2.356 117.858 115.700 -0.328 0.000 2.587 261 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 261 S C 0.172 174.921 174.600 0.249 0.000 1.154 261 S CA -0.594 57.666 58.200 0.101 0.000 0.824 261 S CB 0.067 63.133 63.200 -0.224 0.000 1.118 261 S HN 0.280 nan 8.310 nan 0.000 0.462 262 F N 2.696 122.709 119.950 0.105 0.000 2.126 262 F HA 0.336 4.863 4.527 -0.000 0.000 0.299 262 F C 0.939 176.724 175.800 -0.025 0.000 1.096 262 F CA 2.245 60.313 58.000 0.114 0.000 1.255 262 F CB -0.313 38.774 39.000 0.144 0.000 0.997 262 F HN 0.729 nan 8.300 nan 0.000 0.479 263 G N -2.381 106.204 108.800 -0.359 0.000 2.559 263 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 263 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 263 G C -2.349 172.287 174.900 -0.438 0.000 1.424 263 G CA -0.664 44.184 45.100 -0.420 0.000 0.786 263 G HN 0.022 nan 8.290 nan 0.000 0.485 264 Y N -1.150 119.342 120.300 0.320 0.000 2.571 264 Y HA 0.568 5.117 4.550 -0.000 0.000 0.341 264 Y C 0.156 176.301 175.900 0.408 0.000 1.076 264 Y CA -0.734 57.581 58.100 0.358 0.000 1.029 264 Y CB 2.573 41.255 38.460 0.370 0.000 1.308 264 Y HN 0.453 nan 8.280 nan 0.000 0.461 265 T N 2.896 117.766 114.554 0.527 0.000 2.794 265 T HA 0.220 4.570 4.350 -0.000 0.000 0.304 265 T C -0.912 173.984 174.700 0.326 0.000 0.973 265 T CA -0.335 61.986 62.100 0.368 0.000 0.972 265 T CB -0.680 68.405 68.868 0.361 0.000 0.952 265 T HN 0.200 nan 8.240 nan 0.000 0.509 266 Y N 3.320 123.607 120.300 -0.022 0.000 2.605 266 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 266 Y C 0.758 176.567 175.900 -0.152 0.000 1.111 266 Y CA -0.591 57.402 58.100 -0.178 0.000 1.422 266 Y CB 0.172 38.362 38.460 -0.450 0.000 1.193 266 Y HN 0.546 nan 8.280 nan 0.000 0.526 267 Q N 3.387 123.150 119.800 -0.061 0.000 2.323 267 Q HA 0.439 4.779 4.340 -0.000 0.000 0.271 267 Q C -1.141 174.737 176.000 -0.203 0.000 1.048 267 Q CA -0.916 54.829 55.803 -0.096 0.000 0.792 267 Q CB 1.326 30.044 28.738 -0.033 0.000 1.280 267 Q HN 0.465 nan 8.270 nan 0.000 0.441 268 I N 2.932 123.291 120.570 -0.352 0.000 2.752 268 I HA -0.063 4.107 4.170 -0.000 0.000 0.289 268 I C 0.747 176.661 176.117 -0.337 0.000 1.197 268 I CA 0.717 61.716 61.300 -0.501 0.000 1.432 268 I CB 0.285 37.724 38.000 -0.936 0.000 1.359 268 I HN 0.817 nan 8.210 nan 0.000 0.571 269 E N 4.099 124.178 120.200 -0.200 0.000 2.465 269 E HA 0.183 4.533 4.350 -0.000 0.000 0.260 269 E C 1.123 177.732 176.600 0.015 0.000 0.980 269 E CA 0.905 57.258 56.400 -0.078 0.000 0.927 269 E CB 0.326 29.991 29.700 -0.057 0.000 0.934 269 E HN 0.865 nan 8.360 nan 0.000 0.459 270 G N 3.947 112.787 108.800 0.066 0.000 2.241 270 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 270 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 270 G C 0.027 175.053 174.900 0.209 0.000 0.998 270 G CA 0.216 45.395 45.100 0.131 0.000 0.621 270 G HN 0.775 nan 8.290 nan 0.000 0.519 271 H N 2.664 121.735 119.070 0.003 0.000 2.629 271 H HA 0.318 4.874 4.556 -0.000 0.000 0.357 271 H C -1.985 173.342 175.328 -0.002 0.000 1.121 271 H CA -0.908 55.144 56.048 0.005 0.000 1.406 271 H CB 1.208 30.971 29.762 0.001 0.000 1.456 271 H HN 0.218 nan 8.280 nan 0.000 0.579 272 P HA 0.119 nan 4.420 nan 0.000 0.275 272 P C -0.707 176.553 177.300 -0.067 0.000 1.227 272 P CA -0.027 63.062 63.100 -0.019 0.000 0.781 272 P CB 1.102 32.783 31.700 -0.031 0.000 0.906 273 L N 2.463 123.576 121.223 -0.184 0.000 2.346 273 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 273 L C -0.167 176.660 176.870 -0.072 0.000 1.007 273 L CA -1.194 53.574 54.840 -0.120 0.000 0.818 273 L CB 2.268 44.222 42.059 -0.174 0.000 1.284 273 L HN 0.086 nan 8.230 nan 0.000 0.424 274 V N 1.604 121.515 119.914 -0.005 0.000 2.495 274 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 274 V C -0.186 175.961 176.094 0.087 0.000 1.031 274 V CA -0.775 61.551 62.300 0.044 0.000 0.871 274 V CB 1.814 33.663 31.823 0.044 0.000 0.988 274 V HN 0.713 nan 8.190 nan 0.000 0.432 275 E N 1.915 122.189 120.200 0.124 0.000 2.319 275 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 275 E C -0.278 176.428 176.600 0.176 0.000 1.050 275 E CA -0.743 55.735 56.400 0.131 0.000 0.878 275 E CB 1.889 31.663 29.700 0.124 0.000 1.066 275 E HN 0.670 nan 8.360 nan 0.000 0.406 276 V N 0.401 120.393 119.914 0.129 0.000 2.788 276 V HA 0.100 4.220 4.120 -0.000 0.000 0.307 276 V C -2.000 174.120 176.094 0.043 0.000 1.069 276 V CA -1.359 61.002 62.300 0.102 0.000 1.173 276 V CB -0.426 31.448 31.823 0.085 0.000 0.925 276 V HN 0.561 nan 8.190 nan 0.000 0.492 277 P HA 0.351 nan 4.420 nan 0.000 0.274 277 P C -1.249 176.138 177.300 0.145 0.000 1.237 277 P CA -0.006 62.901 63.100 -0.321 0.000 0.793 277 P CB 0.568 31.789 31.700 -0.797 0.000 0.977 278 Y N -1.762 118.605 120.300 0.112 0.000 2.570 278 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 278 Y C -0.868 175.031 175.900 -0.001 0.000 1.014 278 Y CA -1.657 56.525 58.100 0.136 0.000 1.063 278 Y CB 1.170 39.645 38.460 0.024 0.000 1.272 278 Y HN 0.461 nan 8.280 nan 0.000 0.477 279 W N 4.902 125.979 121.300 -0.372 0.000 2.335 279 W HA 0.299 4.959 4.660 -0.000 0.000 0.306 279 W C -1.275 175.058 176.519 -0.310 0.000 1.216 279 W CA -0.287 56.530 57.345 -0.880 0.000 1.237 279 W CB 1.429 30.187 29.460 -1.171 0.000 1.243 279 W HN 0.784 nan 8.180 nan 0.000 0.493 280 D N 4.822 124.571 120.400 -1.084 0.000 2.412 280 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 280 D C 0.632 176.199 176.300 -1.222 0.000 1.093 280 D CA -0.076 53.458 54.000 -0.778 0.000 0.850 280 D CB 0.770 41.287 40.800 -0.471 0.000 1.046 280 D HN 0.499 nan 8.370 nan 0.000 0.507 281 N N 3.419 121.624 118.700 -0.825 0.000 2.309 281 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 281 N C 1.161 176.496 175.510 -0.291 0.000 1.018 281 N CA 0.860 53.622 53.050 -0.479 0.000 0.876 281 N CB 0.199 38.662 38.487 -0.041 0.000 0.972 281 N HN 0.266 nan 8.380 nan 0.000 0.434 282 N N -0.001 118.546 118.700 -0.255 0.000 2.080 282 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 282 N C 1.182 176.580 175.510 -0.187 0.000 1.036 282 N CA 1.427 54.379 53.050 -0.164 0.000 0.846 282 N CB -0.438 37.975 38.487 -0.123 0.000 1.015 282 N HN 0.323 nan 8.380 nan 0.000 0.423 283 A N 0.193 122.853 122.820 -0.266 0.000 2.208 283 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 283 A C 0.212 177.615 177.584 -0.302 0.000 1.161 283 A CA 0.246 52.137 52.037 -0.244 0.000 0.782 283 A CB -0.059 18.799 19.000 -0.237 0.000 0.816 283 A HN 0.125 nan 8.150 nan 0.000 0.477 284 K N 0.257 120.373 120.400 -0.473 0.000 3.278 284 K HA -0.130 4.189 4.320 -0.000 0.000 0.270 284 K C -0.651 175.672 176.600 -0.462 0.000 0.955 284 K CA 1.066 57.080 56.287 -0.456 0.000 0.723 284 K CB -2.193 30.290 32.500 -0.028 0.000 1.382 284 K HN 0.476 nan 8.250 nan 0.000 0.461 285 S N -0.921 114.236 115.700 -0.906 0.000 2.556 285 S HA 0.543 5.012 4.470 -0.000 0.000 0.271 285 S C -0.796 173.491 174.600 -0.521 0.000 1.135 285 S CA -0.928 57.029 58.200 -0.404 0.000 0.858 285 S CB 1.154 64.218 63.200 -0.227 0.000 1.114 285 S HN 0.311 nan 8.310 nan 0.000 0.468 286 W N 2.436 123.726 121.300 -0.017 0.000 2.316 286 W HA 0.571 5.231 4.660 -0.000 0.000 0.311 286 W C -0.404 175.948 176.519 -0.279 0.000 1.217 286 W CA -0.471 56.824 57.345 -0.083 0.000 1.199 286 W CB 0.551 30.021 29.460 0.017 0.000 1.202 286 W HN 0.268 nan 8.180 nan 0.000 0.528 287 I N 4.464 124.808 120.570 -0.378 0.000 2.389 287 I HA 0.209 4.378 4.170 -0.000 0.000 0.288 287 I C -1.089 174.781 176.117 -0.411 0.000 0.999 287 I CA -1.825 59.193 61.300 -0.469 0.000 1.129 287 I CB 0.677 38.099 38.000 -0.963 0.000 1.288 287 I HN 0.312 nan 8.210 nan 0.000 0.444 288 Y N 3.553 123.802 120.300 -0.084 0.000 2.342 288 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 288 Y C 1.123 177.029 175.900 0.010 0.000 0.965 288 Y CA -0.806 57.290 58.100 -0.006 0.000 1.159 288 Y CB 1.596 40.060 38.460 0.005 0.000 1.157 288 Y HN 0.666 nan 8.280 nan 0.000 0.486 289 G N 2.390 111.301 108.800 0.185 0.000 2.378 289 G HA2 0.433 4.393 3.960 -0.000 0.000 0.255 289 G HA3 0.433 4.393 3.960 -0.000 0.000 0.255 289 G C -0.947 174.013 174.900 0.099 0.000 1.270 289 G CA -0.277 44.904 45.100 0.136 0.000 0.876 289 G HN 0.455 nan 8.290 nan 0.000 0.521 290 V N 1.816 121.763 119.914 0.055 0.000 2.531 290 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 290 V C -0.030 176.051 176.094 -0.022 0.000 1.034 290 V CA -0.715 61.587 62.300 0.005 0.000 0.865 290 V CB 1.883 33.699 31.823 -0.011 0.000 0.995 290 V HN 0.729 nan 8.190 nan 0.000 0.424 291 S N 2.890 118.535 115.700 -0.090 0.000 2.519 291 S HA 0.584 5.054 4.470 -0.000 0.000 0.309 291 S C -0.825 173.672 174.600 -0.172 0.000 1.100 291 S CA -0.439 57.686 58.200 -0.125 0.000 1.059 291 S CB 1.393 64.454 63.200 -0.231 0.000 1.008 291 S HN 0.852 nan 8.310 nan 0.000 0.478 292 D N 2.269 122.701 120.400 0.053 0.000 2.714 292 D HA 0.160 4.800 4.640 -0.000 0.000 0.264 292 D C -1.439 175.001 176.300 0.234 0.000 1.231 292 D CA -0.321 53.775 54.000 0.160 0.000 0.802 292 D CB 0.351 41.174 40.800 0.039 0.000 1.319 292 D HN 0.313 nan 8.370 nan 0.000 0.528 293 D N 1.571 122.220 120.400 0.415 0.000 2.317 293 D HA 0.294 4.933 4.640 -0.000 0.000 0.252 293 D C 0.325 176.646 176.300 0.034 0.000 1.174 293 D CA 0.148 54.267 54.000 0.199 0.000 0.866 293 D CB 0.783 41.721 40.800 0.230 0.000 1.127 293 D HN 0.528 nan 8.370 nan 0.000 0.467 294 N N -0.670 118.065 118.700 0.058 0.000 2.823 294 N HA 0.547 5.287 4.740 -0.000 0.000 0.251 294 N C -1.556 173.995 175.510 0.068 0.000 1.392 294 N CA -0.861 52.215 53.050 0.043 0.000 0.864 294 N CB 2.196 40.719 38.487 0.061 0.000 1.481 294 N HN 0.041 nan 8.380 nan 0.000 0.508 295 T N 0.424 115.011 114.554 0.054 0.000 3.172 295 T HA 0.495 4.845 4.350 -0.000 0.000 0.320 295 T C -3.063 171.605 174.700 -0.053 0.000 1.085 295 T CA -1.156 60.947 62.100 0.004 0.000 1.052 295 T CB 1.251 70.119 68.868 0.000 0.000 1.107 295 T HN 0.427 nan 8.240 nan 0.000 0.458 296 P HA 0.482 nan 4.420 nan 0.000 0.268 296 P C -1.506 175.611 177.300 -0.306 0.000 1.205 296 P CA -0.215 62.700 63.100 -0.309 0.000 0.771 296 P CB 0.592 31.798 31.700 -0.823 0.000 0.858 297 A N 3.490 126.215 122.820 -0.158 0.000 2.427 297 A HA 0.515 4.834 4.320 -0.000 0.000 0.298 297 A C -1.185 176.414 177.584 0.024 0.000 1.036 297 A CA -0.760 51.147 52.037 -0.217 0.000 0.701 297 A CB 0.846 19.450 19.000 -0.660 0.000 1.250 297 A HN 0.566 nan 8.150 nan 0.000 0.412 298 L N 2.980 124.167 121.223 -0.060 0.000 2.278 298 L HA 0.336 4.676 4.340 -0.000 0.000 0.287 298 L C 1.206 177.936 176.870 -0.234 0.000 1.072 298 L CA 0.173 54.869 54.840 -0.239 0.000 0.819 298 L CB 1.300 43.199 42.059 -0.266 0.000 1.176 298 L HN 0.945 nan 8.230 nan 0.000 0.435 299 S N 1.986 117.570 115.700 -0.194 0.000 2.499 299 S HA 0.343 4.813 4.470 -0.000 0.000 0.225 299 S C 0.638 175.247 174.600 0.014 0.000 1.050 299 S CA 0.147 58.297 58.200 -0.082 0.000 0.928 299 S CB 0.577 63.886 63.200 0.180 0.000 0.803 299 S HN 0.639 nan 8.310 nan 0.000 0.506 303 A N 0.554 123.433 122.820 0.098 0.000 2.307 303 A HA 0.635 4.955 4.320 -0.000 0.000 0.218 303 A C 0.903 178.625 177.584 0.230 0.000 1.228 303 A CA 0.768 52.867 52.037 0.103 0.000 0.857 303 A CB -0.270 18.847 19.000 0.195 0.000 0.897 303 A HN 0.266 nan 8.150 nan 0.000 0.495 304 G N -1.979 107.053 108.800 0.387 0.000 2.533 304 G HA2 0.527 4.487 3.960 -0.000 0.000 0.304 304 G HA3 0.527 4.487 3.960 -0.000 0.000 0.304 304 G C -1.645 173.412 174.900 0.262 0.000 1.263 304 G CA -0.574 44.639 45.100 0.188 0.000 0.964 304 G HN 0.198 nan 8.290 nan 0.000 0.479 305 Y N 0.553 120.594 120.300 -0.431 0.000 2.399 305 Y HA 0.550 5.100 4.550 -0.000 0.000 0.327 305 Y C -1.582 173.967 175.900 -0.585 0.000 1.111 305 Y CA -0.994 56.854 58.100 -0.419 0.000 1.047 305 Y CB 2.049 40.263 38.460 -0.410 0.000 1.259 305 Y HN 0.602 nan 8.280 nan 0.000 0.434 306 L N 7.304 128.048 121.223 -0.798 0.000 2.296 306 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 306 L C -1.351 175.314 176.870 -0.342 0.000 1.023 306 L CA -0.357 54.198 54.840 -0.475 0.000 0.812 306 L CB 0.975 42.653 42.059 -0.635 0.000 1.223 306 L HN 0.617 nan 8.230 nan 0.000 0.421 307 I N 5.117 125.614 120.570 -0.121 0.000 2.388 307 I HA 0.284 4.454 4.170 -0.000 0.000 0.281 307 I C -0.098 175.939 176.117 -0.134 0.000 1.046 307 I CA -0.416 60.827 61.300 -0.096 0.000 1.187 307 I CB 0.712 38.672 38.000 -0.066 0.000 1.351 307 I HN 0.604 nan 8.210 nan 0.000 0.472 308 E N 5.154 125.286 120.200 -0.114 0.000 2.354 308 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 308 E C -0.307 176.228 176.600 -0.109 0.000 1.036 308 E CA -0.205 56.141 56.400 -0.090 0.000 0.876 308 E CB 0.572 30.238 29.700 -0.057 0.000 1.009 308 E HN 0.464 nan 8.360 nan 0.000 0.416 309 D N 0.719 121.058 120.400 -0.102 0.000 3.076 309 D HA -0.256 4.383 4.640 -0.000 0.000 0.218 309 D C 0.933 177.142 176.300 -0.152 0.000 1.156 309 D CA 0.998 54.942 54.000 -0.092 0.000 0.921 309 D CB -1.447 39.326 40.800 -0.046 0.000 1.113 309 D HN 0.577 nan 8.370 nan 0.000 0.418 310 A N 0.393 123.021 122.820 -0.318 0.000 1.917 310 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 310 A C 2.330 179.746 177.584 -0.280 0.000 1.182 310 A CA 2.320 53.999 52.037 -0.596 0.000 0.633 310 A CB -0.590 17.598 19.000 -1.353 0.000 0.819 310 A HN 0.449 nan 8.150 nan 0.000 0.448 311 G N -1.395 107.304 108.800 -0.168 0.000 3.141 311 G HA2 0.402 4.362 3.960 -0.000 0.000 0.218 311 G HA3 0.402 4.362 3.960 -0.000 0.000 0.218 311 G C 0.408 175.323 174.900 0.025 0.000 1.170 311 G CA -0.373 44.716 45.100 -0.019 0.000 0.769 311 G HN 0.372 nan 8.290 nan 0.000 0.546 312 L N 0.918 122.146 121.223 0.009 0.000 2.395 312 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 312 L C -1.983 174.918 176.870 0.052 0.000 1.133 312 L CA -1.973 52.884 54.840 0.028 0.000 0.812 312 L CB 1.296 43.364 42.059 0.015 0.000 1.125 312 L HN -0.106 nan 8.230 nan 0.000 0.452 313 P HA -0.040 nan 4.420 nan 0.000 0.265 313 P C -0.138 177.197 177.300 0.058 0.000 1.193 313 P CA 0.141 63.277 63.100 0.059 0.000 0.765 313 P CB 0.822 32.550 31.700 0.048 0.000 0.823 314 A N 3.199 126.059 122.820 0.068 0.000 1.897 314 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 314 A C 1.155 178.768 177.584 0.049 0.000 1.181 314 A CA 1.842 53.918 52.037 0.066 0.000 0.620 314 A CB -0.784 18.261 19.000 0.076 0.000 0.821 314 A HN 0.618 nan 8.150 nan 0.000 0.443 315 A N 0.000 122.846 122.820 0.043 0.000 2.254 315 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 315 A CA 0.000 52.057 52.037 0.033 0.000 0.836 315 A CB 0.000 19.018 19.000 0.030 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486