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 2veg_1_B DATA FIRST_RESID 6 DATA SEQUENCE NHAKTVICGI INVTXXXXXX XXXXXXLEQA LQQARKLIAE GASMLDIGGE DATA SEQUENCE SXXXXXXYVE IEEEIQRVVP VIKAIRKESD VLISIDTWKS QVAEAALAAG DATA SEQUENCE ADLVNDITGL MGDEKMPHVV AEARAQVVIM FNPVMARPQH PSSLIFPHFG DATA SEQUENCE XXXXFTEEEL ADFETLPIEE LMEAFFERAL ARAAEAGIAP ENILLDPGIG DATA SEQUENCE FGLTKKENLL LLRDLDKLHQ KGYPIFLGVS RKRFVINILE ENGFEVNPET DATA SEQUENCE ELGFRNRDTA SAHVTSIAAR QGVEVVRVHD VASHRMAVEI ASAIRLA 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.317 175.510 -0.322 0.000 1.280 6 N CA 0.000 52.935 53.050 -0.192 0.000 0.885 6 N CB 0.000 38.406 38.487 -0.134 0.000 1.341 7 H N 0.980 120.039 119.070 -0.019 0.000 2.581 7 H HA 0.520 5.076 4.556 -0.000 0.000 0.275 7 H C -0.272 175.055 175.328 -0.003 0.000 1.126 7 H CA -0.092 55.948 56.048 -0.013 0.000 1.097 7 H CB 1.023 30.777 29.762 -0.014 0.000 1.626 7 H HN 0.490 nan 8.280 nan 0.000 0.565 8 A N 1.845 124.712 122.820 0.078 0.000 2.380 8 A HA 0.432 4.752 4.320 0.000 0.000 0.315 8 A C 0.129 177.734 177.584 0.035 0.000 1.101 8 A CA -0.957 51.113 52.037 0.056 0.000 0.771 8 A CB 1.725 20.756 19.000 0.053 0.000 1.287 8 A HN 0.292 nan 8.150 nan 0.000 0.436 9 K N 1.077 121.496 120.400 0.032 0.000 2.355 9 K HA 0.247 4.567 4.320 0.000 0.000 0.270 9 K C -0.516 176.101 176.600 0.028 0.000 1.003 9 K CA 0.017 56.320 56.287 0.027 0.000 0.957 9 K CB -0.142 32.373 32.500 0.025 0.000 0.939 9 K HN 0.521 nan 8.250 nan 0.000 0.482 10 T N 1.749 116.319 114.554 0.026 0.000 2.830 10 T HA -0.046 4.304 4.350 0.000 0.000 0.282 10 T C 0.278 174.986 174.700 0.014 0.000 1.024 10 T CA -0.245 61.868 62.100 0.021 0.000 1.144 10 T CB 0.141 69.019 68.868 0.017 0.000 1.035 10 T HN 0.389 nan 8.240 nan 0.000 0.507 11 V N 5.087 125.006 119.914 0.009 0.000 2.498 11 V HA 0.249 4.369 4.120 0.000 0.000 0.279 11 V C 0.592 176.669 176.094 -0.030 0.000 1.048 11 V CA -0.521 61.782 62.300 0.005 0.000 0.967 11 V CB 0.873 32.712 31.823 0.027 0.000 0.988 11 V HN 0.696 nan 8.190 nan 0.000 0.473 12 I N 4.988 125.544 120.570 -0.024 0.000 2.352 12 I HA 0.210 4.380 4.170 0.000 0.000 0.290 12 I C 0.238 176.328 176.117 -0.045 0.000 1.036 12 I CA 0.225 61.494 61.300 -0.052 0.000 1.336 12 I CB 0.811 38.797 38.000 -0.023 0.000 1.407 12 I HN 0.594 nan 8.210 nan 0.000 0.497 13 C N 6.992 126.240 119.300 -0.088 0.000 2.239 13 C HA 0.675 5.135 4.460 0.000 0.000 0.325 13 C C 1.002 175.954 174.990 -0.063 0.000 1.231 13 C CA -0.505 58.489 59.018 -0.040 0.000 1.652 13 C CB -1.059 26.675 27.740 -0.009 0.000 2.284 13 C HN 0.931 nan 8.230 nan 0.000 0.499 14 G N 5.593 114.377 108.800 -0.028 0.000 2.527 14 G HA2 0.468 4.428 3.960 0.000 0.000 0.248 14 G HA3 0.468 4.428 3.960 0.000 0.000 0.248 14 G C -0.472 174.412 174.900 -0.026 0.000 1.231 14 G CA -0.418 44.664 45.100 -0.030 0.000 0.838 14 G HN 0.857 nan 8.290 nan 0.000 0.570 15 I N 1.189 121.729 120.570 -0.050 0.000 2.321 15 I HA 0.287 4.457 4.170 0.000 0.000 0.291 15 I C -0.190 175.934 176.117 0.010 0.000 0.998 15 I CA -0.270 61.005 61.300 -0.042 0.000 1.227 15 I CB 1.521 39.429 38.000 -0.152 0.000 1.368 15 I HN 0.191 nan 8.210 nan 0.000 0.466 16 I N 6.274 126.860 120.570 0.027 0.000 2.405 16 I HA 0.208 4.378 4.170 0.000 0.000 0.280 16 I C -0.131 176.013 176.117 0.045 0.000 1.027 16 I CA -0.442 60.880 61.300 0.038 0.000 1.161 16 I CB 0.890 38.909 38.000 0.032 0.000 1.300 16 I HN 0.534 nan 8.210 nan 0.000 0.463 17 N N 6.671 125.405 118.700 0.057 0.000 2.406 17 N HA 0.138 4.878 4.740 0.000 0.000 0.251 17 N C -0.244 175.297 175.510 0.052 0.000 1.069 17 N CA -0.139 52.949 53.050 0.064 0.000 0.947 17 N CB 1.607 40.143 38.487 0.083 0.000 1.111 17 N HN 0.424 nan 8.380 nan 0.000 0.497 18 V N 1.469 121.410 119.914 0.044 0.000 2.622 18 V HA 0.401 4.521 4.120 0.000 0.000 0.296 18 V C 0.485 176.599 176.094 0.033 0.000 1.174 18 V CA -0.566 61.755 62.300 0.034 0.000 1.391 18 V CB -0.230 31.608 31.823 0.024 0.000 1.553 18 V HN 0.347 nan 8.190 nan 0.000 0.581 33 E N 0.244 120.449 120.200 0.009 0.000 2.072 33 E HA -0.176 4.174 4.350 0.000 0.000 0.190 33 E C 1.697 178.304 176.600 0.011 0.000 0.982 33 E CA 1.617 58.022 56.400 0.009 0.000 0.803 33 E CB 0.126 29.831 29.700 0.007 0.000 0.755 33 E HN 0.644 nan 8.360 nan 0.000 0.453 34 Q N 0.081 119.888 119.800 0.012 0.000 2.084 34 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 34 Q C 1.996 178.007 176.000 0.018 0.000 0.978 34 Q CA 1.629 57.441 55.803 0.015 0.000 0.844 34 Q CB -0.098 28.649 28.738 0.016 0.000 0.898 34 Q HN 0.222 nan 8.270 nan 0.000 0.426 35 A N 0.330 123.161 122.820 0.018 0.000 1.933 35 A HA -0.166 4.154 4.320 0.000 0.000 0.218 35 A C 1.972 179.567 177.584 0.019 0.000 1.175 35 A CA 1.109 53.158 52.037 0.020 0.000 0.628 35 A CB -0.566 18.445 19.000 0.018 0.000 0.814 35 A HN 0.463 nan 8.150 nan 0.000 0.444 36 L N -1.234 119.998 121.223 0.015 0.000 2.131 36 L HA -0.133 4.207 4.340 0.000 0.000 0.206 36 L C 2.864 179.743 176.870 0.015 0.000 1.087 36 L CA 0.815 55.663 54.840 0.014 0.000 0.767 36 L CB -0.310 41.755 42.059 0.011 0.000 0.917 36 L HN 0.362 nan 8.230 nan 0.000 0.441 37 Q N -0.295 119.514 119.800 0.015 0.000 2.084 37 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 37 Q C 2.048 178.059 176.000 0.020 0.000 0.978 37 Q CA 1.482 57.295 55.803 0.015 0.000 0.844 37 Q CB -0.207 28.539 28.738 0.014 0.000 0.898 37 Q HN 0.536 nan 8.270 nan 0.000 0.426 38 Q N -0.330 119.484 119.800 0.023 0.000 2.096 38 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 38 Q C 1.901 177.917 176.000 0.027 0.000 0.982 38 Q CA 1.475 57.295 55.803 0.029 0.000 0.850 38 Q CB -0.015 28.743 28.738 0.034 0.000 0.901 38 Q HN 0.373 nan 8.270 nan 0.000 0.422 39 A N 0.929 123.762 122.820 0.023 0.000 1.877 39 A HA -0.215 4.105 4.320 0.000 0.000 0.216 39 A C 1.990 179.586 177.584 0.019 0.000 1.186 39 A CA 1.602 53.651 52.037 0.021 0.000 0.620 39 A CB -0.445 18.566 19.000 0.018 0.000 0.822 39 A HN 0.340 nan 8.150 nan 0.000 0.443 40 R N -0.496 120.015 120.500 0.018 0.000 2.115 40 R HA -0.080 4.260 4.340 0.000 0.000 0.230 40 R C 2.321 178.631 176.300 0.018 0.000 1.111 40 R CA 1.495 57.605 56.100 0.016 0.000 0.976 40 R CB -0.250 30.058 30.300 0.014 0.000 0.870 40 R HN 0.639 nan 8.270 nan 0.000 0.445 41 K N 1.227 121.640 120.400 0.021 0.000 2.057 41 K HA -0.085 4.235 4.320 0.000 0.000 0.206 41 K C 1.923 178.540 176.600 0.027 0.000 1.050 41 K CA 1.041 57.342 56.287 0.024 0.000 0.935 41 K CB 0.031 32.548 32.500 0.027 0.000 0.715 41 K HN 0.091 nan 8.250 nan 0.000 0.439 42 L N 0.808 122.048 121.223 0.028 0.000 2.056 42 L HA -0.129 4.211 4.340 0.000 0.000 0.207 42 L C 2.406 179.289 176.870 0.023 0.000 1.078 42 L CA 0.953 55.810 54.840 0.028 0.000 0.749 42 L CB -0.337 41.738 42.059 0.026 0.000 0.901 42 L HN 0.191 nan 8.230 nan 0.000 0.433 43 I N 0.142 120.725 120.570 0.020 0.000 2.163 43 I HA -0.315 3.855 4.170 0.000 0.000 0.243 43 I C 2.824 178.952 176.117 0.018 0.000 1.085 43 I CA 1.301 62.612 61.300 0.018 0.000 1.347 43 I CB -0.521 37.489 38.000 0.017 0.000 1.044 43 I HN 0.208 nan 8.210 nan 0.000 0.408 44 A N 0.326 123.157 122.820 0.018 0.000 1.978 44 A HA -0.235 4.085 4.320 0.000 0.000 0.220 44 A C 2.072 179.668 177.584 0.019 0.000 1.170 44 A CA 1.754 53.801 52.037 0.018 0.000 0.636 44 A CB -0.614 18.396 19.000 0.017 0.000 0.810 44 A HN 0.509 nan 8.150 nan 0.000 0.448 45 E N -1.737 118.477 120.200 0.023 0.000 2.502 45 E HA 0.269 4.619 4.350 0.000 0.000 0.194 45 E C 0.997 177.612 176.600 0.025 0.000 1.062 45 E CA 0.288 56.703 56.400 0.026 0.000 0.867 45 E CB -0.079 29.640 29.700 0.033 0.000 0.888 45 E HN 0.763 nan 8.360 nan 0.000 0.510 46 G N 0.805 109.618 108.800 0.022 0.000 2.148 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 46 G C 0.257 175.169 174.900 0.019 0.000 0.993 46 G CA -0.197 44.916 45.100 0.021 0.000 0.661 46 G HN 0.398 nan 8.290 nan 0.000 0.518 47 A N 0.362 123.193 122.820 0.017 0.000 2.454 47 A HA 0.706 5.026 4.320 0.000 0.000 0.260 47 A C 1.334 178.927 177.584 0.016 0.000 1.106 47 A CA 1.096 53.140 52.037 0.013 0.000 0.780 47 A CB 0.519 19.525 19.000 0.011 0.000 1.044 47 A HN 0.912 nan 8.150 nan 0.000 0.498 48 S N 1.764 117.474 115.700 0.017 0.000 2.517 48 S HA 0.212 4.682 4.470 0.000 0.000 0.214 48 S C 0.521 175.138 174.600 0.029 0.000 0.991 48 S CA 0.221 58.435 58.200 0.023 0.000 0.906 48 S CB -0.057 63.157 63.200 0.025 0.000 0.789 48 S HN 0.786 nan 8.310 nan 0.000 0.513 49 M N 1.272 120.891 119.600 0.031 0.000 2.572 49 M HA 0.519 4.999 4.480 0.000 0.000 0.299 49 M C -2.215 174.109 176.300 0.040 0.000 1.205 49 M CA -0.701 54.627 55.300 0.046 0.000 0.876 49 M CB 2.027 34.673 32.600 0.077 0.000 1.728 49 M HN 0.055 nan 8.290 nan 0.000 0.458 50 L N 1.964 123.214 121.223 0.044 0.000 2.410 50 L HA 0.420 4.760 4.340 0.000 0.000 0.270 50 L C -1.459 175.441 176.870 0.050 0.000 0.983 50 L CA -0.656 54.206 54.840 0.038 0.000 0.822 50 L CB 2.179 44.254 42.059 0.028 0.000 1.285 50 L HN 0.619 nan 8.230 nan 0.000 0.409 51 D N 3.438 123.870 120.400 0.054 0.000 2.472 51 D HA 0.433 5.073 4.640 0.000 0.000 0.234 51 D C -0.749 175.580 176.300 0.047 0.000 1.088 51 D CA -0.289 53.750 54.000 0.065 0.000 0.882 51 D CB 0.796 41.665 40.800 0.115 0.000 1.037 51 D HN 0.155 nan 8.370 nan 0.000 0.520 52 I N 2.973 123.565 120.570 0.036 0.000 2.352 52 I HA 0.469 4.639 4.170 0.000 0.000 0.290 52 I C 1.102 177.239 176.117 0.034 0.000 1.036 52 I CA 0.050 61.368 61.300 0.030 0.000 1.336 52 I CB 1.657 39.668 38.000 0.018 0.000 1.407 52 I HN 0.370 nan 8.210 nan 0.000 0.497 53 G N 3.068 111.895 108.800 0.045 0.000 2.482 53 G HA2 0.583 4.543 3.960 0.000 0.000 0.317 53 G HA3 0.583 4.543 3.960 0.000 0.000 0.317 53 G C 0.221 175.148 174.900 0.046 0.000 1.241 53 G CA -0.507 44.626 45.100 0.054 0.000 0.967 53 G HN 0.728 nan 8.290 nan 0.000 0.482 54 G N -0.142 108.680 108.800 0.038 0.000 3.581 54 G HA2 0.182 4.142 3.960 0.000 0.000 0.248 54 G HA3 0.182 4.142 3.960 0.000 0.000 0.248 54 G C 0.263 175.184 174.900 0.035 0.000 1.037 54 G CA -0.212 44.905 45.100 0.028 0.000 0.902 54 G HN 0.597 nan 8.290 nan 0.000 0.512 55 E N 1.499 121.734 120.200 0.059 0.000 2.415 55 E HA 0.289 4.639 4.350 0.000 0.000 0.263 55 E C 0.557 177.207 176.600 0.084 0.000 0.995 55 E CA -0.172 56.275 56.400 0.077 0.000 0.915 55 E CB 0.464 30.253 29.700 0.148 0.000 0.951 55 E HN 0.121 nan 8.360 nan 0.000 0.449 64 V N 2.085 121.840 119.914 -0.264 0.000 4.253 64 V HA -0.368 3.752 4.120 0.000 0.000 0.233 64 V C 0.645 176.676 176.094 -0.104 0.000 0.511 64 V CA 2.200 64.348 62.300 -0.253 0.000 0.872 64 V CB -1.797 29.783 31.823 -0.406 0.000 0.899 64 V HN 0.847 nan 8.190 nan 0.000 1.196 65 E N 0.360 120.531 120.200 -0.048 0.000 2.208 65 E HA 0.069 4.419 4.350 0.000 0.000 0.193 65 E C 1.928 178.499 176.600 -0.048 0.000 0.988 65 E CA 1.629 58.014 56.400 -0.025 0.000 0.828 65 E CB -0.084 29.620 29.700 0.007 0.000 0.763 65 E HN 0.831 nan 8.360 nan 0.000 0.478 66 I N 1.004 121.533 120.570 -0.067 0.000 2.277 66 I HA -0.175 3.995 4.170 0.000 0.000 0.243 66 I C 2.101 178.170 176.117 -0.081 0.000 1.094 66 I CA 0.963 62.211 61.300 -0.087 0.000 1.393 66 I CB -0.318 37.623 38.000 -0.098 0.000 1.078 66 I HN 0.040 nan 8.210 nan 0.000 0.417 67 E N 1.111 121.262 120.200 -0.082 0.000 2.114 67 E HA -0.277 4.073 4.350 0.000 0.000 0.199 67 E C 2.035 178.597 176.600 -0.062 0.000 1.008 67 E CA 1.655 58.009 56.400 -0.076 0.000 0.810 67 E CB -0.070 29.575 29.700 -0.092 0.000 0.739 67 E HN 0.516 nan 8.360 nan 0.000 0.456 68 E N 0.168 120.333 120.200 -0.058 0.000 2.158 68 E HA -0.148 4.202 4.350 0.000 0.000 0.191 68 E C 2.008 178.588 176.600 -0.033 0.000 0.982 68 E CA 0.502 56.878 56.400 -0.040 0.000 0.823 68 E CB 0.086 29.768 29.700 -0.029 0.000 0.766 68 E HN 0.240 nan 8.360 nan 0.000 0.468 69 E N 1.173 121.348 120.200 -0.041 0.000 2.031 69 E HA -0.218 4.132 4.350 0.000 0.000 0.193 69 E C 2.056 178.629 176.600 -0.045 0.000 0.994 69 E CA 1.065 57.440 56.400 -0.042 0.000 0.800 69 E CB -0.076 29.586 29.700 -0.063 0.000 0.752 69 E HN 0.179 nan 8.360 nan 0.000 0.447 70 I N 0.930 121.466 120.570 -0.057 0.000 2.145 70 I HA -0.376 3.794 4.170 0.000 0.000 0.244 70 I C 2.616 178.711 176.117 -0.037 0.000 1.075 70 I CA 1.683 62.952 61.300 -0.052 0.000 1.332 70 I CB -0.307 37.659 38.000 -0.057 0.000 1.033 70 I HN 0.271 nan 8.210 nan 0.000 0.410 71 Q N -0.217 119.563 119.800 -0.034 0.000 2.291 71 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 71 Q C 2.326 178.316 176.000 -0.017 0.000 0.970 71 Q CA 0.892 56.680 55.803 -0.025 0.000 0.876 71 Q CB -0.017 28.706 28.738 -0.025 0.000 0.935 71 Q HN 0.469 nan 8.270 nan 0.000 0.455 72 R N -0.118 120.372 120.500 -0.015 0.000 2.062 72 R HA -0.108 4.232 4.340 0.000 0.000 0.229 72 R C 2.461 178.757 176.300 -0.007 0.000 1.128 72 R CA 1.723 57.819 56.100 -0.007 0.000 0.960 72 R CB -0.257 30.042 30.300 -0.002 0.000 0.855 72 R HN 0.253 nan 8.270 nan 0.000 0.432 73 V N -2.305 117.601 119.914 -0.013 0.000 2.535 73 V HA -0.037 4.083 4.120 0.000 0.000 0.246 73 V C 2.138 178.225 176.094 -0.013 0.000 1.045 73 V CA 0.927 63.221 62.300 -0.011 0.000 1.058 73 V CB -0.475 31.338 31.823 -0.017 0.000 0.689 73 V HN -0.020 nan 8.190 nan 0.000 0.461 74 V N 1.087 120.991 119.914 -0.018 0.000 2.343 74 V HA -0.103 4.017 4.120 0.000 0.000 0.247 74 V C 0.509 176.596 176.094 -0.012 0.000 1.051 74 V CA 2.843 65.133 62.300 -0.018 0.000 1.036 74 V CB -1.875 29.934 31.823 -0.023 0.000 0.654 74 V HN 0.487 nan 8.190 nan 0.000 0.451 75 P HA -0.120 nan 4.420 nan 0.000 0.214 75 P C 1.973 179.271 177.300 -0.002 0.000 1.163 75 P CA 1.391 64.487 63.100 -0.006 0.000 0.883 75 P CB -0.129 31.568 31.700 -0.005 0.000 0.788 76 V N -0.099 119.815 119.914 -0.000 0.000 2.252 76 V HA -0.272 3.848 4.120 0.000 0.000 0.249 76 V C 2.398 178.493 176.094 0.003 0.000 1.056 76 V CA 1.860 64.162 62.300 0.003 0.000 1.022 76 V CB -1.246 30.581 31.823 0.007 0.000 0.641 76 V HN 0.058 nan 8.190 nan 0.000 0.445 77 I N -0.765 119.805 120.570 -0.000 0.000 2.264 77 I HA -0.285 3.885 4.170 0.000 0.000 0.248 77 I C 2.607 178.723 176.117 -0.002 0.000 1.111 77 I CA 1.655 62.954 61.300 -0.001 0.000 1.382 77 I CB -0.471 37.525 38.000 -0.006 0.000 1.060 77 I HN 0.311 nan 8.210 nan 0.000 0.418 78 K N 0.822 121.220 120.400 -0.003 0.000 1.984 78 K HA -0.138 4.182 4.320 0.000 0.000 0.209 78 K C 2.311 178.910 176.600 -0.001 0.000 1.046 78 K CA 1.622 57.907 56.287 -0.003 0.000 0.934 78 K CB -0.269 32.227 32.500 -0.005 0.000 0.717 78 K HN 0.291 nan 8.250 nan 0.000 0.438 79 A N 1.475 124.295 122.820 0.001 0.000 1.898 79 A HA -0.131 4.189 4.320 0.000 0.000 0.216 79 A C 2.115 179.702 177.584 0.004 0.000 1.181 79 A CA 1.202 53.240 52.037 0.002 0.000 0.620 79 A CB -0.620 18.382 19.000 0.003 0.000 0.819 79 A HN 0.211 nan 8.150 nan 0.000 0.442 80 I N -0.919 119.654 120.570 0.005 0.000 2.194 80 I HA -0.289 3.881 4.170 0.000 0.000 0.246 80 I C 2.668 178.789 176.117 0.006 0.000 1.093 80 I CA 1.790 63.094 61.300 0.007 0.000 1.355 80 I CB -0.186 37.819 38.000 0.009 0.000 1.046 80 I HN 0.256 nan 8.210 nan 0.000 0.413 81 R N 1.427 121.929 120.500 0.004 0.000 2.148 81 R HA -0.119 4.221 4.340 0.000 0.000 0.223 81 R C 1.955 178.257 176.300 0.003 0.000 1.088 81 R CA 1.377 57.478 56.100 0.003 0.000 0.985 81 R CB -0.269 30.031 30.300 0.001 0.000 0.880 81 R HN 0.136 nan 8.270 nan 0.000 0.451 82 K N -0.025 120.376 120.400 0.002 0.000 2.211 82 K HA -0.097 4.223 4.320 0.000 0.000 0.204 82 K C 1.499 178.101 176.600 0.004 0.000 1.047 82 K CA 1.689 57.977 56.287 0.002 0.000 0.935 82 K CB 0.089 32.591 32.500 0.002 0.000 0.728 82 K HN 0.305 nan 8.250 nan 0.000 0.452 83 E N -1.259 118.943 120.200 0.005 0.000 2.413 83 E HA 0.079 4.429 4.350 0.000 0.000 0.203 83 E C -0.264 176.340 176.600 0.007 0.000 0.957 83 E CA -0.078 56.326 56.400 0.006 0.000 0.950 83 E CB 0.960 30.664 29.700 0.007 0.000 0.957 83 E HN 0.022 nan 8.360 nan 0.000 0.497 84 S N -0.424 115.280 115.700 0.007 0.000 2.550 84 S HA 0.144 4.614 4.470 0.000 0.000 0.270 84 S C -0.915 173.689 174.600 0.008 0.000 1.145 84 S CA -0.753 57.452 58.200 0.008 0.000 0.852 84 S CB 1.446 64.652 63.200 0.010 0.000 1.119 84 S HN -0.102 nan 8.310 nan 0.000 0.465 85 D N 1.579 121.985 120.400 0.009 0.000 2.340 85 D HA 0.074 4.714 4.640 0.000 0.000 0.220 85 D C 0.959 177.266 176.300 0.012 0.000 1.039 85 D CA 0.293 54.299 54.000 0.009 0.000 0.866 85 D CB 0.158 40.963 40.800 0.009 0.000 0.913 85 D HN 0.348 nan 8.370 nan 0.000 0.523 86 V N 1.654 121.576 119.914 0.013 0.000 2.790 86 V HA -0.181 3.939 4.120 0.000 0.000 0.304 86 V C 0.423 176.528 176.094 0.019 0.000 1.142 86 V CA 0.034 62.344 62.300 0.017 0.000 1.282 86 V CB 0.168 32.002 31.823 0.018 0.000 0.877 86 V HN 0.068 nan 8.190 nan 0.000 0.504 87 L N 8.046 129.284 121.223 0.024 0.000 2.597 87 L HA 0.193 4.533 4.340 0.000 0.000 0.271 87 L C 0.237 177.125 176.870 0.029 0.000 1.157 87 L CA 0.528 55.385 54.840 0.027 0.000 0.928 87 L CB -0.089 41.992 42.059 0.037 0.000 1.216 87 L HN 0.503 nan 8.230 nan 0.000 0.481 88 I N 2.794 123.376 120.570 0.020 0.000 2.331 88 I HA 0.190 4.360 4.170 0.000 0.000 0.292 88 I C 0.460 176.585 176.117 0.014 0.000 0.998 88 I CA 0.081 61.391 61.300 0.018 0.000 1.267 88 I CB 1.633 39.639 38.000 0.009 0.000 1.386 88 I HN 0.529 nan 8.210 nan 0.000 0.476 89 S N 6.496 122.208 115.700 0.020 0.000 2.509 89 S HA 0.579 5.049 4.470 0.000 0.000 0.297 89 S C -0.764 173.834 174.600 -0.003 0.000 1.118 89 S CA -0.624 57.577 58.200 0.003 0.000 1.074 89 S CB 1.337 64.550 63.200 0.021 0.000 1.038 89 S HN 0.435 nan 8.310 nan 0.000 0.498 90 I N 3.792 124.349 120.570 -0.022 0.000 2.330 90 I HA 0.415 4.585 4.170 0.000 0.000 0.289 90 I C -0.603 175.503 176.117 -0.019 0.000 1.001 90 I CA -0.542 60.746 61.300 -0.019 0.000 1.193 90 I CB 1.245 39.227 38.000 -0.030 0.000 1.345 90 I HN 0.591 nan 8.210 nan 0.000 0.461 91 D N 5.929 126.333 120.400 0.008 0.000 2.435 91 D HA 0.246 4.886 4.640 0.000 0.000 0.230 91 D C -0.795 175.528 176.300 0.038 0.000 1.215 91 D CA 0.446 54.468 54.000 0.036 0.000 0.947 91 D CB 0.140 40.985 40.800 0.075 0.000 1.048 91 D HN 0.599 nan 8.370 nan 0.000 0.512 92 T N 3.461 118.028 114.554 0.022 0.000 2.942 92 T HA 0.274 4.624 4.350 0.000 0.000 0.327 92 T C 0.053 174.777 174.700 0.041 0.000 1.360 92 T CA -0.781 61.303 62.100 -0.026 0.000 1.055 92 T CB 0.505 69.287 68.868 -0.143 0.000 1.261 92 T HN 0.381 nan 8.240 nan 0.000 0.485 93 W N 2.983 124.301 121.300 0.030 0.000 3.220 93 W HA 0.428 5.088 4.660 -0.000 0.000 0.328 93 W C -0.334 176.201 176.519 0.027 0.000 1.205 93 W CA -0.610 56.751 57.345 0.027 0.000 1.773 93 W CB -0.289 29.204 29.460 0.056 0.000 1.086 93 W HN 0.371 nan 8.180 nan 0.000 0.622 94 K N 1.880 121.991 120.400 -0.481 0.000 2.263 94 K HA 0.158 4.478 4.320 0.000 0.000 0.272 94 K C 1.276 177.754 176.600 -0.204 0.000 1.033 94 K CA -0.003 56.004 56.287 -0.467 0.000 0.884 94 K CB 1.744 33.845 32.500 -0.664 0.000 1.107 94 K HN -0.134 nan 8.250 nan 0.000 0.460 95 S N 2.357 117.997 115.700 -0.101 0.000 2.419 95 S HA -0.240 4.231 4.470 0.000 0.000 0.235 95 S C 1.407 175.965 174.600 -0.070 0.000 1.019 95 S CA 1.100 59.267 58.200 -0.055 0.000 0.982 95 S CB -0.185 63.011 63.200 -0.007 0.000 0.789 95 S HN 0.558 nan 8.310 nan 0.000 0.490 96 Q N 0.876 120.622 119.800 -0.091 0.000 2.212 96 Q HA 0.198 4.538 4.340 0.000 0.000 0.199 96 Q C 2.236 178.180 176.000 -0.093 0.000 0.950 96 Q CA 0.766 56.520 55.803 -0.081 0.000 0.863 96 Q CB -0.485 28.205 28.738 -0.079 0.000 0.944 96 Q HN 0.474 nan 8.270 nan 0.000 0.465 97 V N 0.737 120.574 119.914 -0.128 0.000 2.407 97 V HA -0.177 3.943 4.120 0.000 0.000 0.245 97 V C 2.186 178.224 176.094 -0.093 0.000 1.041 97 V CA 1.546 63.775 62.300 -0.120 0.000 1.040 97 V CB -1.126 30.599 31.823 -0.162 0.000 0.671 97 V HN 0.398 nan 8.190 nan 0.000 0.455 98 A N 0.201 122.964 122.820 -0.095 0.000 1.859 98 A HA -0.345 3.975 4.320 0.000 0.000 0.217 98 A C 2.239 179.785 177.584 -0.064 0.000 1.198 98 A CA 2.407 54.401 52.037 -0.072 0.000 0.629 98 A CB -0.782 18.179 19.000 -0.066 0.000 0.830 98 A HN 0.617 nan 8.150 nan 0.000 0.446 99 E N -0.440 119.721 120.200 -0.065 0.000 2.086 99 E HA -0.253 4.097 4.350 0.000 0.000 0.205 99 E C 2.072 178.641 176.600 -0.053 0.000 1.027 99 E CA 1.833 58.197 56.400 -0.060 0.000 0.830 99 E CB -0.324 29.343 29.700 -0.055 0.000 0.751 99 E HN 0.568 nan 8.360 nan 0.000 0.456 100 A N 0.473 123.262 122.820 -0.052 0.000 1.929 100 A HA 0.050 4.370 4.320 0.000 0.000 0.216 100 A C 2.321 179.881 177.584 -0.040 0.000 1.176 100 A CA 1.597 53.607 52.037 -0.045 0.000 0.628 100 A CB -0.605 18.367 19.000 -0.047 0.000 0.816 100 A HN 0.425 nan 8.150 nan 0.000 0.444 101 A N -0.208 122.586 122.820 -0.044 0.000 1.897 101 A HA 0.078 4.398 4.320 0.000 0.000 0.215 101 A C 2.031 179.595 177.584 -0.033 0.000 1.181 101 A CA 1.224 53.239 52.037 -0.037 0.000 0.620 101 A CB -0.574 18.403 19.000 -0.039 0.000 0.821 101 A HN 0.437 nan 8.150 nan 0.000 0.443 102 L N -0.786 120.414 121.223 -0.038 0.000 2.353 102 L HA -0.136 4.205 4.340 0.000 0.000 0.220 102 L C 2.722 179.573 176.870 -0.031 0.000 1.133 102 L CA 0.795 55.614 54.840 -0.035 0.000 0.798 102 L CB -0.298 41.735 42.059 -0.044 0.000 0.922 102 L HN 0.442 nan 8.230 nan 0.000 0.445 103 A N -0.497 122.304 122.820 -0.032 0.000 2.095 103 A HA 0.246 4.566 4.320 0.000 0.000 0.212 103 A C 2.299 179.870 177.584 -0.021 0.000 1.162 103 A CA 0.862 52.883 52.037 -0.027 0.000 0.753 103 A CB -0.211 18.772 19.000 -0.029 0.000 0.840 103 A HN 0.291 nan 8.150 nan 0.000 0.468 104 A N -1.535 121.272 122.820 -0.021 0.000 2.251 104 A HA 0.447 4.767 4.320 0.000 0.000 0.209 104 A C 1.452 179.028 177.584 -0.013 0.000 1.187 104 A CA 1.143 53.171 52.037 -0.016 0.000 0.823 104 A CB -0.473 18.517 19.000 -0.016 0.000 0.846 104 A HN 1.639 nan 8.150 nan 0.000 0.486 105 G N -2.326 106.465 108.800 -0.014 0.000 2.173 105 G HA2 0.254 4.214 3.960 0.000 0.000 0.142 105 G HA3 0.254 4.214 3.960 0.000 0.000 0.142 105 G C 0.209 175.103 174.900 -0.009 0.000 1.019 105 G CA -0.061 45.032 45.100 -0.010 0.000 0.699 105 G HN 1.301 nan 8.290 nan 0.000 0.495 106 A N 0.138 122.950 122.820 -0.013 0.000 2.401 106 A HA 0.614 4.934 4.320 0.000 0.000 0.259 106 A C 0.908 178.484 177.584 -0.014 0.000 1.103 106 A CA 0.811 52.841 52.037 -0.013 0.000 0.789 106 A CB 0.348 19.337 19.000 -0.018 0.000 1.035 106 A HN 0.233 nan 8.150 nan 0.000 0.491 107 D N 0.358 120.753 120.400 -0.009 0.000 2.249 107 D HA 0.215 4.855 4.640 0.000 0.000 0.205 107 D C 0.549 176.840 176.300 -0.016 0.000 0.962 107 D CA 1.321 55.317 54.000 -0.008 0.000 0.860 107 D CB -0.080 40.722 40.800 0.003 0.000 0.955 107 D HN 0.613 nan 8.370 nan 0.000 0.505 108 L N -3.421 117.788 121.223 -0.023 0.000 2.491 108 L HA 0.691 5.032 4.340 0.000 0.000 0.254 108 L C -1.365 175.469 176.870 -0.060 0.000 1.048 108 L CA -1.291 53.524 54.840 -0.042 0.000 0.855 108 L CB 1.834 43.865 42.059 -0.047 0.000 1.466 108 L HN -0.388 nan 8.230 nan 0.000 0.409 109 V N 1.440 121.306 119.914 -0.080 0.000 2.459 109 V HA 0.451 4.571 4.120 0.000 0.000 0.295 109 V C -0.660 175.351 176.094 -0.139 0.000 1.029 109 V CA -0.318 61.931 62.300 -0.084 0.000 0.874 109 V CB 1.470 33.256 31.823 -0.062 0.000 0.985 109 V HN 0.800 nan 8.190 nan 0.000 0.438 110 N N 2.947 121.565 118.700 -0.136 0.000 2.817 110 N HA 0.162 4.902 4.740 0.000 0.000 0.234 110 N C -0.904 174.553 175.510 -0.088 0.000 1.066 110 N CA -0.339 52.586 53.050 -0.208 0.000 0.926 110 N CB 0.638 38.990 38.487 -0.225 0.000 1.176 110 N HN 0.650 nan 8.380 nan 0.000 0.506 111 D N 3.616 123.971 120.400 -0.076 0.000 2.380 111 D HA 0.081 4.721 4.640 0.000 0.000 0.230 111 D C 1.234 177.532 176.300 -0.002 0.000 1.154 111 D CA -0.279 53.734 54.000 0.022 0.000 0.859 111 D CB 0.509 41.331 40.800 0.036 0.000 1.045 111 D HN 0.533 nan 8.370 nan 0.000 0.495 112 I N 2.800 123.380 120.570 0.018 0.000 2.830 112 I HA -0.191 3.979 4.170 0.000 0.000 0.263 112 I C 1.345 177.301 176.117 -0.267 0.000 1.230 112 I CA 1.117 62.325 61.300 -0.154 0.000 1.480 112 I CB 0.275 38.222 38.000 -0.087 0.000 1.095 112 I HN 0.394 nan 8.210 nan 0.000 0.455 113 T N -2.724 111.774 114.554 -0.093 0.000 3.022 113 T HA 0.258 4.608 4.350 0.000 0.000 0.250 113 T C 1.203 175.995 174.700 0.154 0.000 1.060 113 T CA 0.353 62.408 62.100 -0.074 0.000 1.013 113 T CB 0.320 69.153 68.868 -0.060 0.000 0.982 113 T HN 0.436 nan 8.240 nan 0.000 0.508 114 G N 2.244 111.128 108.800 0.141 0.000 2.417 114 G HA2 -0.181 3.779 3.960 0.000 0.000 0.291 114 G HA3 -0.181 3.779 3.960 0.000 0.000 0.291 114 G C 0.490 175.479 174.900 0.147 0.000 1.094 114 G CA -0.097 45.146 45.100 0.239 0.000 1.146 114 G HN 0.869 nan 8.290 nan 0.000 0.519 115 L N -2.633 118.639 121.223 0.083 0.000 4.839 115 L HA -0.315 4.025 4.340 0.000 0.000 0.445 115 L C 2.190 179.054 176.870 -0.010 0.000 1.101 115 L CA 1.809 56.672 54.840 0.039 0.000 0.952 115 L CB -1.114 40.953 42.059 0.014 0.000 1.871 115 L HN 0.521 nan 8.230 nan 0.000 0.893 116 M N -0.934 118.639 119.600 -0.044 0.000 2.428 116 M HA 0.191 4.671 4.480 0.000 0.000 0.239 116 M C 2.018 178.250 176.300 -0.112 0.000 1.121 116 M CA 1.339 56.532 55.300 -0.178 0.000 1.019 116 M CB -0.542 31.831 32.600 -0.378 0.000 1.485 116 M HN 0.289 nan 8.290 nan 0.000 0.484 117 G N -0.333 108.480 108.800 0.022 0.000 2.539 117 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 117 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 117 G C 0.032 175.076 174.900 0.241 0.000 1.141 117 G CA 0.262 45.419 45.100 0.095 0.000 0.806 117 G HN 0.390 nan 8.290 nan 0.000 0.533 118 D N -0.786 119.733 120.400 0.198 0.000 2.613 118 D HA 0.161 4.801 4.640 0.000 0.000 0.230 118 D C 0.803 177.153 176.300 0.083 0.000 1.365 118 D CA -0.440 53.662 54.000 0.171 0.000 0.976 118 D CB 1.308 42.233 40.800 0.209 0.000 1.415 118 D HN 0.147 nan 8.370 nan 0.000 0.589 119 E N 1.583 121.814 120.200 0.051 0.000 2.273 119 E HA -0.178 4.172 4.350 0.000 0.000 0.198 119 E C 0.797 177.422 176.600 0.041 0.000 1.002 119 E CA 0.987 57.403 56.400 0.026 0.000 0.828 119 E CB 0.376 30.084 29.700 0.013 0.000 0.747 119 E HN 0.393 nan 8.360 nan 0.000 0.491 120 K N -0.344 120.090 120.400 0.057 0.000 2.374 120 K HA 0.083 4.403 4.320 0.000 0.000 0.196 120 K C 1.676 178.323 176.600 0.078 0.000 1.023 120 K CA -0.044 56.289 56.287 0.077 0.000 1.103 120 K CB 0.151 32.691 32.500 0.067 0.000 0.848 120 K HN 0.001 nan 8.250 nan 0.000 0.528 121 M N 2.297 121.932 119.600 0.058 0.000 2.064 121 M HA -0.032 4.448 4.480 0.000 0.000 0.260 121 M C -1.351 174.969 176.300 0.034 0.000 1.073 121 M CA 1.387 56.710 55.300 0.038 0.000 1.124 121 M CB -0.745 31.885 32.600 0.051 0.000 1.326 121 M HN -0.144 nan 8.290 nan 0.000 0.410 122 P HA -0.215 nan 4.420 nan 0.000 0.216 122 P C 1.305 178.643 177.300 0.064 0.000 1.154 122 P CA 1.852 64.977 63.100 0.042 0.000 0.865 122 P CB -0.392 31.333 31.700 0.041 0.000 0.789 123 H N -0.675 118.392 119.070 -0.006 0.000 2.395 123 H HA -0.045 4.511 4.556 0.000 0.000 0.299 123 H C 1.631 176.954 175.328 -0.008 0.000 1.070 123 H CA 1.119 57.163 56.048 -0.006 0.000 1.356 123 H CB -0.826 28.933 29.762 -0.005 0.000 1.401 123 H HN -0.192 nan 8.280 nan 0.000 0.524 124 V N -0.182 119.623 119.914 -0.182 0.000 2.343 124 V HA -0.238 3.882 4.120 0.000 0.000 0.247 124 V C 2.548 178.548 176.094 -0.157 0.000 1.051 124 V CA 1.537 63.713 62.300 -0.207 0.000 1.036 124 V CB -0.594 31.174 31.823 -0.092 0.000 0.654 124 V HN 0.339 nan 8.190 nan 0.000 0.451 125 V N 0.111 119.969 119.914 -0.094 0.000 2.307 125 V HA -0.236 3.884 4.120 0.000 0.000 0.245 125 V C 2.685 178.739 176.094 -0.067 0.000 1.045 125 V CA 2.054 64.315 62.300 -0.065 0.000 1.024 125 V CB -1.061 30.739 31.823 -0.038 0.000 0.651 125 V HN 0.557 nan 8.190 nan 0.000 0.449 126 A N -0.372 122.411 122.820 -0.062 0.000 1.858 126 A HA -0.292 4.028 4.320 0.000 0.000 0.216 126 A C 2.278 179.823 177.584 -0.064 0.000 1.190 126 A CA 2.091 54.104 52.037 -0.040 0.000 0.617 126 A CB -0.645 18.358 19.000 0.005 0.000 0.827 126 A HN 0.616 nan 8.150 nan 0.000 0.443 127 E N -0.293 119.823 120.200 -0.140 0.000 2.118 127 E HA -0.150 4.200 4.350 0.000 0.000 0.195 127 E C 1.872 178.414 176.600 -0.097 0.000 0.992 127 E CA 1.117 57.430 56.400 -0.145 0.000 0.804 127 E CB -0.222 29.291 29.700 -0.312 0.000 0.741 127 E HN 0.551 nan 8.360 nan 0.000 0.458 128 A N 0.399 123.160 122.820 -0.099 0.000 2.169 128 A HA 0.063 4.383 4.320 0.000 0.000 0.212 128 A C 0.713 178.271 177.584 -0.044 0.000 1.153 128 A CA 0.541 52.538 52.037 -0.066 0.000 0.756 128 A CB -0.133 18.827 19.000 -0.068 0.000 0.813 128 A HN 0.304 nan 8.150 nan 0.000 0.471 129 R N -1.769 118.706 120.500 -0.041 0.000 3.333 129 R HA -0.180 4.160 4.340 0.000 0.000 0.256 129 R C 0.299 176.586 176.300 -0.021 0.000 1.010 129 R CA 0.333 56.418 56.100 -0.024 0.000 0.680 129 R CB -2.441 27.849 30.300 -0.015 0.000 1.102 129 R HN 0.713 nan 8.270 nan 0.000 0.440 130 A N 0.493 123.295 122.820 -0.028 0.000 2.246 130 A HA 0.504 4.824 4.320 0.000 0.000 0.291 130 A C 0.224 177.795 177.584 -0.021 0.000 1.103 130 A CA -0.379 51.642 52.037 -0.027 0.000 0.844 130 A CB 0.556 19.533 19.000 -0.038 0.000 1.136 130 A HN 0.349 nan 8.150 nan 0.000 0.500 131 Q N -0.998 118.789 119.800 -0.021 0.000 2.259 131 Q HA 0.509 4.849 4.340 0.000 0.000 0.246 131 Q C -0.776 175.194 176.000 -0.050 0.000 0.920 131 Q CA -0.128 55.661 55.803 -0.023 0.000 0.895 131 Q CB 1.842 30.573 28.738 -0.012 0.000 1.220 131 Q HN 0.542 nan 8.270 nan 0.000 0.439 132 V N 3.022 122.901 119.914 -0.058 0.000 2.604 132 V HA 0.486 4.606 4.120 0.000 0.000 0.305 132 V C -1.123 174.896 176.094 -0.126 0.000 1.043 132 V CA -0.727 61.521 62.300 -0.086 0.000 0.888 132 V CB 1.948 33.734 31.823 -0.061 0.000 0.995 132 V HN 0.557 nan 8.190 nan 0.000 0.429 133 V N 8.117 127.909 119.914 -0.202 0.000 2.406 133 V HA 0.444 4.564 4.120 0.000 0.000 0.272 133 V C 0.170 176.173 176.094 -0.152 0.000 1.043 133 V CA -0.238 61.903 62.300 -0.265 0.000 0.915 133 V CB 1.303 32.750 31.823 -0.625 0.000 0.988 133 V HN 0.693 nan 8.190 nan 0.000 0.466 134 I N 5.940 126.457 120.570 -0.087 0.000 2.307 134 I HA 0.350 4.520 4.170 0.000 0.000 0.287 134 I C 0.138 176.347 176.117 0.152 0.000 1.054 134 I CA 0.071 61.389 61.300 0.030 0.000 1.218 134 I CB 0.946 38.950 38.000 0.007 0.000 1.398 134 I HN 0.556 nan 8.210 nan 0.000 0.475 135 M N 6.131 125.793 119.600 0.104 0.000 2.249 135 M HA 0.323 4.803 4.480 0.000 0.000 0.351 135 M C -0.720 175.592 176.300 0.021 0.000 1.180 135 M CA -0.670 54.669 55.300 0.065 0.000 1.127 135 M CB 1.353 33.862 32.600 -0.151 0.000 1.546 135 M HN 0.424 nan 8.290 nan 0.000 0.461 136 F N 5.643 125.367 119.950 -0.378 0.000 2.472 136 F HA 0.236 4.763 4.527 0.000 0.000 0.364 136 F C -0.406 174.734 175.800 -1.098 0.000 1.090 136 F CA -0.459 56.844 58.000 -1.163 0.000 1.188 136 F CB 0.078 38.396 39.000 -1.137 0.000 1.105 136 F HN 0.501 nan 8.300 nan 0.000 0.536 137 N N 8.939 126.673 118.700 -1.609 0.000 2.609 137 N HA 0.272 5.012 4.740 0.000 0.000 0.234 137 N C -2.103 172.676 175.510 -1.218 0.000 1.001 137 N CA -1.961 50.359 53.050 -1.217 0.000 0.926 137 N CB 1.549 39.580 38.487 -0.761 0.000 1.130 137 N HN 0.336 nan 8.380 nan 0.000 0.510 138 P HA -0.051 nan 4.420 nan 0.000 0.229 138 P C 1.368 178.342 177.300 -0.542 0.000 1.160 138 P CA 0.467 62.960 63.100 -1.010 0.000 0.777 138 P CB 0.692 31.804 31.700 -0.980 0.000 0.814 139 V N 0.061 119.648 119.914 -0.545 0.000 2.307 139 V HA -0.226 3.894 4.120 0.000 0.000 0.245 139 V C 2.770 178.786 176.094 -0.131 0.000 1.045 139 V CA 1.850 63.959 62.300 -0.318 0.000 1.024 139 V CB -1.224 30.417 31.823 -0.303 0.000 0.651 139 V HN 0.014 nan 8.190 nan 0.000 0.449 140 M N 0.335 119.843 119.600 -0.154 0.000 2.082 140 M HA -0.201 4.279 4.480 0.000 0.000 0.258 140 M C 2.288 178.707 176.300 0.198 0.000 1.069 140 M CA 2.382 57.706 55.300 0.040 0.000 1.102 140 M CB -0.591 32.066 32.600 0.094 0.000 1.336 140 M HN 0.407 nan 8.290 nan 0.000 0.404 141 A N -0.121 122.774 122.820 0.126 0.000 2.067 141 A HA 0.006 4.326 4.320 0.000 0.000 0.217 141 A C 1.164 178.804 177.584 0.093 0.000 1.156 141 A CA 0.840 52.962 52.037 0.141 0.000 0.683 141 A CB -0.067 18.954 19.000 0.034 0.000 0.808 141 A HN 0.451 nan 8.150 nan 0.000 0.455 142 R N -0.873 119.631 120.500 0.006 0.000 2.653 142 R HA 0.197 4.537 4.340 0.000 0.000 0.269 142 R C -2.488 173.850 176.300 0.063 0.000 1.603 142 R CA -1.242 54.878 56.100 0.034 0.000 1.671 142 R CB 0.900 31.175 30.300 -0.041 0.000 1.300 142 R HN 0.189 nan 8.270 nan 0.000 0.668 143 P HA -0.077 nan 4.420 nan 0.000 0.225 143 P C 0.939 178.304 177.300 0.108 0.000 1.156 143 P CA 0.767 63.921 63.100 0.090 0.000 0.787 143 P CB 0.377 32.131 31.700 0.090 0.000 0.802 144 Q N -1.646 118.217 119.800 0.106 0.000 2.436 144 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 144 Q C 0.818 176.877 176.000 0.099 0.000 0.965 144 Q CA 0.254 56.112 55.803 0.092 0.000 0.910 144 Q CB -0.342 28.440 28.738 0.072 0.000 0.980 144 Q HN 0.471 nan 8.270 nan 0.000 0.491 145 H N 1.164 120.252 119.070 0.029 0.000 2.928 145 H HA -0.019 4.537 4.556 0.000 0.000 0.338 145 H C -1.782 173.567 175.328 0.035 0.000 1.047 145 H CA -1.240 54.820 56.048 0.020 0.000 1.435 145 H CB 1.307 31.066 29.762 -0.005 0.000 1.428 145 H HN -0.076 nan 8.280 nan 0.000 0.590 146 P HA -0.140 nan 4.420 nan 0.000 0.217 146 P C 0.919 178.238 177.300 0.031 0.000 1.148 146 P CA 1.499 64.495 63.100 -0.174 0.000 0.834 146 P CB 0.269 31.804 31.700 -0.275 0.000 0.783 147 S N -2.131 113.707 115.700 0.229 0.000 2.575 147 S HA 0.097 4.567 4.470 0.000 0.000 0.215 147 S C 1.527 176.326 174.600 0.331 0.000 0.966 147 S CA 0.254 58.650 58.200 0.326 0.000 0.911 147 S CB -0.222 63.193 63.200 0.357 0.000 0.780 147 S HN 0.094 nan 8.310 nan 0.000 0.514 148 S N 1.298 117.170 115.700 0.286 0.000 2.540 148 S HA 0.313 4.783 4.470 0.000 0.000 0.218 148 S C 1.315 176.100 174.600 0.308 0.000 0.977 148 S CA -0.124 58.206 58.200 0.217 0.000 0.918 148 S CB -0.002 63.259 63.200 0.103 0.000 0.806 148 S HN 0.398 nan 8.310 nan 0.000 0.496 149 L N 0.050 121.426 121.223 0.255 0.000 2.341 149 L HA 0.183 4.523 4.340 0.000 0.000 0.214 149 L C 1.468 178.442 176.870 0.172 0.000 1.115 149 L CA 0.564 55.511 54.840 0.178 0.000 0.820 149 L CB -0.310 41.813 42.059 0.107 0.000 0.944 149 L HN 0.246 nan 8.230 nan 0.000 0.452 150 I N -0.880 119.814 120.570 0.207 0.000 3.564 150 I HA 0.024 4.194 4.170 0.000 0.000 0.294 150 I C 0.313 176.349 176.117 -0.135 0.000 1.289 150 I CA 0.469 61.773 61.300 0.006 0.000 1.325 150 I CB -0.231 37.718 38.000 -0.085 0.000 1.039 150 I HN -0.119 nan 8.210 nan 0.000 0.474 151 F N 1.580 121.566 119.950 0.060 0.000 2.440 151 F HA 0.508 5.035 4.527 0.000 0.000 0.328 151 F C -1.490 174.274 175.800 -0.060 0.000 1.070 151 F CA -2.354 55.681 58.000 0.059 0.000 1.011 151 F CB -0.309 38.848 39.000 0.262 0.000 1.226 151 F HN -0.155 nan 8.300 nan 0.000 0.491 152 P HA 0.033 nan 4.420 nan 0.000 0.279 152 P C -0.728 176.421 177.300 -0.252 0.000 1.282 152 P CA -0.291 62.691 63.100 -0.196 0.000 0.788 152 P CB 0.424 31.945 31.700 -0.297 0.000 1.139 153 H N 0.251 119.204 119.070 -0.196 0.000 2.929 153 H HA 0.136 4.692 4.556 0.000 0.000 0.317 153 H C -0.671 174.467 175.328 -0.316 0.000 1.031 153 H CA 0.338 56.304 56.048 -0.135 0.000 1.466 153 H CB -0.268 29.464 29.762 -0.050 0.000 1.482 153 H HN 0.136 nan 8.280 nan 0.000 0.561 154 F N 1.986 121.736 119.950 -0.334 0.000 2.432 154 F HA 0.386 4.913 4.527 0.000 0.000 0.329 154 F C 1.314 176.797 175.800 -0.528 0.000 1.076 154 F CA 0.670 58.407 58.000 -0.439 0.000 1.018 154 F CB 1.365 40.095 39.000 -0.450 0.000 1.201 154 F HN 0.884 nan 8.300 nan 0.000 0.489 161 T N -1.159 113.478 114.554 0.138 0.000 2.926 161 T HA 0.242 4.592 4.350 0.000 0.000 0.307 161 T C 0.942 175.637 174.700 -0.007 0.000 1.059 161 T CA -0.357 61.769 62.100 0.043 0.000 1.122 161 T CB 1.099 69.973 68.868 0.009 0.000 0.972 161 T HN 0.475 nan 8.240 nan 0.000 0.545 162 E N 0.701 120.897 120.200 -0.006 0.000 2.510 162 E HA -0.036 4.314 4.350 0.000 0.000 0.202 162 E C 1.701 178.261 176.600 -0.067 0.000 1.072 162 E CA 0.914 57.300 56.400 -0.024 0.000 0.883 162 E CB -0.273 29.426 29.700 -0.001 0.000 0.818 162 E HN 0.947 nan 8.360 nan 0.000 0.548 163 E N 1.529 121.676 120.200 -0.087 0.000 2.016 163 E HA -0.185 4.166 4.350 0.000 0.000 0.190 163 E C 1.513 177.982 176.600 -0.218 0.000 0.985 163 E CA 1.275 57.606 56.400 -0.115 0.000 0.802 163 E CB 0.010 29.657 29.700 -0.089 0.000 0.762 163 E HN 0.291 nan 8.360 nan 0.000 0.448 164 E N 0.601 120.595 120.200 -0.344 0.000 2.058 164 E HA -0.181 4.169 4.350 0.000 0.000 0.194 164 E C 2.240 178.305 176.600 -0.890 0.000 0.997 164 E CA 1.530 57.464 56.400 -0.776 0.000 0.801 164 E CB -0.198 28.875 29.700 -1.044 0.000 0.746 164 E HN 0.327 nan 8.360 nan 0.000 0.450 165 L N 0.334 121.255 121.223 -0.503 0.000 2.131 165 L HA -0.143 4.197 4.340 0.000 0.000 0.210 165 L C 2.441 179.256 176.870 -0.093 0.000 1.092 165 L CA 0.886 55.587 54.840 -0.231 0.000 0.759 165 L CB -0.448 41.580 42.059 -0.052 0.000 0.903 165 L HN 0.166 nan 8.230 nan 0.000 0.435 166 A N -0.596 122.158 122.820 -0.109 0.000 2.021 166 A HA -0.122 4.198 4.320 0.000 0.000 0.216 166 A C 1.846 179.409 177.584 -0.036 0.000 1.163 166 A CA 1.152 53.162 52.037 -0.045 0.000 0.676 166 A CB -0.190 18.785 19.000 -0.041 0.000 0.818 166 A HN 0.288 nan 8.150 nan 0.000 0.453 167 D N -0.505 119.841 120.400 -0.091 0.000 2.137 167 D HA -0.046 4.594 4.640 0.000 0.000 0.202 167 D C 1.350 177.713 176.300 0.105 0.000 0.970 167 D CA 0.783 54.764 54.000 -0.031 0.000 0.837 167 D CB -0.420 40.331 40.800 -0.082 0.000 0.981 167 D HN 0.347 nan 8.370 nan 0.000 0.475 168 F N 1.401 121.303 119.950 -0.080 0.000 2.373 168 F HA -0.017 4.510 4.527 0.000 0.000 0.300 168 F C 1.253 177.022 175.800 -0.052 0.000 1.080 168 F CA 0.148 58.093 58.000 -0.092 0.000 1.417 168 F CB -1.006 37.904 39.000 -0.151 0.000 1.070 168 F HN -0.042 nan 8.300 nan 0.000 0.546 169 E N 0.069 120.359 120.200 0.151 0.000 2.343 169 E HA 0.172 4.522 4.350 0.000 0.000 0.269 169 E C 0.705 177.348 176.600 0.072 0.000 1.047 169 E CA 0.441 56.900 56.400 0.098 0.000 0.874 169 E CB 0.629 30.372 29.700 0.072 0.000 1.033 169 E HN 0.243 nan 8.360 nan 0.000 0.409 170 T N 0.999 115.592 114.554 0.065 0.000 3.639 170 T HA -0.252 4.098 4.350 0.000 0.000 0.386 170 T C -0.497 174.224 174.700 0.035 0.000 0.764 170 T CA 0.648 62.775 62.100 0.046 0.000 1.954 170 T CB -1.438 67.451 68.868 0.036 0.000 1.755 170 T HN 0.232 nan 8.240 nan 0.000 0.715 171 L N 1.095 122.335 121.223 0.030 0.000 2.365 171 L HA 0.791 5.131 4.340 0.000 0.000 0.273 171 L C -2.414 174.443 176.870 -0.021 0.000 1.000 171 L CA -2.216 52.630 54.840 0.010 0.000 0.819 171 L CB 1.717 43.791 42.059 0.026 0.000 1.284 171 L HN 0.024 nan 8.230 nan 0.000 0.418 172 P HA 0.191 nan 4.420 nan 0.000 0.271 172 P C 0.890 178.143 177.300 -0.079 0.000 1.216 172 P CA -0.290 62.784 63.100 -0.044 0.000 0.776 172 P CB 0.658 32.335 31.700 -0.038 0.000 0.881 173 I N 2.269 122.794 120.570 -0.075 0.000 2.300 173 I HA -0.281 3.889 4.170 0.000 0.000 0.252 173 I C 1.709 177.729 176.117 -0.161 0.000 1.119 173 I CA 1.829 63.076 61.300 -0.089 0.000 1.384 173 I CB -0.338 37.628 38.000 -0.056 0.000 1.062 173 I HN 0.398 nan 8.210 nan 0.000 0.426 174 E N -0.254 119.863 120.200 -0.138 0.000 2.112 174 E HA -0.190 4.160 4.350 0.000 0.000 0.190 174 E C 2.066 178.546 176.600 -0.201 0.000 0.979 174 E CA 1.120 57.425 56.400 -0.159 0.000 0.814 174 E CB -0.150 29.496 29.700 -0.090 0.000 0.762 174 E HN 0.639 nan 8.360 nan 0.000 0.460 175 E N 0.781 120.883 120.200 -0.163 0.000 2.072 175 E HA -0.152 4.198 4.350 0.000 0.000 0.190 175 E C 2.133 178.580 176.600 -0.256 0.000 0.982 175 E CA 0.328 56.634 56.400 -0.156 0.000 0.803 175 E CB -0.038 29.606 29.700 -0.093 0.000 0.755 175 E HN 0.023 nan 8.360 nan 0.000 0.453 176 L N 1.222 122.260 121.223 -0.308 0.000 2.013 176 L HA -0.237 4.103 4.340 0.000 0.000 0.212 176 L C 2.294 178.679 176.870 -0.808 0.000 1.073 176 L CA 1.830 56.376 54.840 -0.490 0.000 0.753 176 L CB -0.488 41.373 42.059 -0.331 0.000 0.890 176 L HN 0.203 nan 8.230 nan 0.000 0.432 177 M N -1.170 117.804 119.600 -1.043 0.000 2.149 177 M HA -0.261 4.219 4.480 0.000 0.000 0.261 177 M C 2.230 177.944 176.300 -0.978 0.000 1.064 177 M CA 2.130 56.388 55.300 -1.737 0.000 1.102 177 M CB -0.170 31.697 32.600 -1.221 0.000 1.369 177 M HN 0.451 nan 8.290 nan 0.000 0.408 178 E N -0.227 119.700 120.200 -0.455 0.000 2.047 178 E HA -0.164 4.186 4.350 0.000 0.000 0.191 178 E C 1.870 178.407 176.600 -0.104 0.000 0.987 178 E CA 1.186 57.500 56.400 -0.142 0.000 0.799 178 E CB -0.085 29.566 29.700 -0.081 0.000 0.752 178 E HN 0.625 nan 8.360 nan 0.000 0.449 179 A N 0.645 123.354 122.820 -0.185 0.000 1.908 179 A HA -0.211 4.109 4.320 0.000 0.000 0.218 179 A C 2.014 179.547 177.584 -0.086 0.000 1.181 179 A CA 1.371 53.345 52.037 -0.104 0.000 0.627 179 A CB -0.970 17.950 19.000 -0.135 0.000 0.818 179 A HN 0.489 nan 8.150 nan 0.000 0.445 180 F N -0.790 118.915 119.950 -0.408 0.000 2.126 180 F HA -0.187 4.340 4.527 0.000 0.000 0.299 180 F C 1.840 177.605 175.800 -0.058 0.000 1.096 180 F CA 1.785 59.638 58.000 -0.246 0.000 1.255 180 F CB -0.180 38.554 39.000 -0.442 0.000 0.997 180 F HN 0.233 nan 8.300 nan 0.000 0.479 181 F N 0.629 120.637 119.950 0.096 0.000 2.407 181 F HA -0.032 4.495 4.527 0.000 0.000 0.299 181 F C 2.301 178.086 175.800 -0.026 0.000 1.097 181 F CA 0.968 58.996 58.000 0.046 0.000 1.422 181 F CB -1.033 37.952 39.000 -0.026 0.000 1.067 181 F HN 0.061 nan 8.300 nan 0.000 0.539 182 E N 0.060 120.351 120.200 0.153 0.000 2.028 182 E HA -0.178 4.172 4.350 0.000 0.000 0.191 182 E C 2.305 178.940 176.600 0.058 0.000 0.988 182 E CA 1.151 57.604 56.400 0.089 0.000 0.799 182 E CB 0.055 29.798 29.700 0.072 0.000 0.755 182 E HN 0.154 nan 8.360 nan 0.000 0.447 183 R N -0.007 120.519 120.500 0.045 0.000 2.105 183 R HA -0.103 4.237 4.340 0.000 0.000 0.239 183 R C 2.158 178.436 176.300 -0.037 0.000 1.135 183 R CA 1.336 57.447 56.100 0.018 0.000 0.967 183 R CB -0.283 30.057 30.300 0.068 0.000 0.861 183 R HN 0.156 nan 8.270 nan 0.000 0.442 184 A N 0.412 123.201 122.820 -0.052 0.000 1.872 184 A HA -0.060 4.260 4.320 0.000 0.000 0.214 184 A C 2.081 179.662 177.584 -0.005 0.000 1.187 184 A CA 1.014 53.032 52.037 -0.031 0.000 0.614 184 A CB -0.396 18.645 19.000 0.069 0.000 0.826 184 A HN 0.189 nan 8.150 nan 0.000 0.442 185 L N -0.731 120.495 121.223 0.005 0.000 2.156 185 L HA -0.081 4.259 4.340 0.000 0.000 0.208 185 L C 3.014 179.883 176.870 -0.001 0.000 1.095 185 L CA 0.776 55.598 54.840 -0.030 0.000 0.770 185 L CB -0.390 41.634 42.059 -0.057 0.000 0.914 185 L HN 0.422 nan 8.230 nan 0.000 0.439 186 A N 0.181 123.008 122.820 0.011 0.000 1.865 186 A HA -0.229 4.091 4.320 0.000 0.000 0.217 186 A C 2.384 179.972 177.584 0.006 0.000 1.191 186 A CA 1.559 53.604 52.037 0.014 0.000 0.623 186 A CB -0.519 18.492 19.000 0.018 0.000 0.826 186 A HN 0.286 nan 8.150 nan 0.000 0.444 187 R N -0.670 119.827 120.500 -0.005 0.000 2.117 187 R HA -0.188 4.152 4.340 0.000 0.000 0.243 187 R C 2.441 178.743 176.300 0.003 0.000 1.143 187 R CA 1.356 57.452 56.100 -0.007 0.000 0.968 187 R CB -0.513 29.774 30.300 -0.022 0.000 0.863 187 R HN 0.560 nan 8.270 nan 0.000 0.444 188 A N 1.010 123.829 122.820 -0.001 0.000 1.873 188 A HA -0.054 4.266 4.320 0.000 0.000 0.215 188 A C 2.368 179.962 177.584 0.016 0.000 1.186 188 A CA 1.521 53.559 52.037 0.002 0.000 0.616 188 A CB -0.559 18.430 19.000 -0.019 0.000 0.823 188 A HN 0.388 nan 8.150 nan 0.000 0.442 189 A N -0.002 122.829 122.820 0.019 0.000 1.933 189 A HA -0.182 4.138 4.320 0.000 0.000 0.218 189 A C 2.038 179.637 177.584 0.024 0.000 1.175 189 A CA 1.827 53.880 52.037 0.027 0.000 0.628 189 A CB -0.522 18.497 19.000 0.031 0.000 0.814 189 A HN 0.744 nan 8.150 nan 0.000 0.444 190 E N 0.036 120.247 120.200 0.019 0.000 2.107 190 E HA -0.033 4.317 4.350 0.000 0.000 0.191 190 E C 1.811 178.425 176.600 0.023 0.000 0.982 190 E CA 0.935 57.344 56.400 0.016 0.000 0.809 190 E CB -0.268 29.437 29.700 0.009 0.000 0.756 190 E HN 0.474 nan 8.360 nan 0.000 0.459 191 A N 0.487 123.328 122.820 0.035 0.000 2.206 191 A HA 0.212 4.532 4.320 0.000 0.000 0.211 191 A C 1.681 179.305 177.584 0.067 0.000 1.158 191 A CA 0.867 52.943 52.037 0.065 0.000 0.761 191 A CB -0.572 18.476 19.000 0.081 0.000 0.801 191 A HN 0.537 nan 8.150 nan 0.000 0.473 192 G N -0.476 108.350 108.800 0.043 0.000 2.225 192 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 192 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 192 G C -0.053 174.866 174.900 0.033 0.000 1.060 192 G CA 0.218 45.341 45.100 0.038 0.000 0.833 192 G HN 0.511 nan 8.290 nan 0.000 0.498 193 I N 0.983 121.570 120.570 0.029 0.000 2.441 193 I HA 0.474 4.644 4.170 0.000 0.000 0.287 193 I C 1.187 177.322 176.117 0.029 0.000 1.049 193 I CA -0.158 61.154 61.300 0.021 0.000 1.381 193 I CB 1.328 39.336 38.000 0.013 0.000 1.409 193 I HN 0.362 nan 8.210 nan 0.000 0.523 194 A N 9.482 132.318 122.820 0.027 0.000 2.492 194 A HA 0.271 4.591 4.320 0.000 0.000 0.254 194 A C -1.270 176.347 177.584 0.055 0.000 1.091 194 A CA -1.078 50.980 52.037 0.034 0.000 0.768 194 A CB -0.244 18.770 19.000 0.024 0.000 1.028 194 A HN 0.639 nan 8.150 nan 0.000 0.498 195 P HA -0.178 nan 4.420 nan 0.000 0.225 195 P C 0.894 178.283 177.300 0.147 0.000 1.148 195 P CA 1.196 64.387 63.100 0.152 0.000 0.779 195 P CB 0.170 31.952 31.700 0.136 0.000 0.780 196 E N -0.381 119.861 120.200 0.071 0.000 2.478 196 E HA -0.091 4.259 4.350 0.000 0.000 0.198 196 E C 0.921 177.559 176.600 0.064 0.000 1.046 196 E CA 0.553 56.985 56.400 0.054 0.000 0.870 196 E CB -0.743 28.972 29.700 0.025 0.000 0.818 196 E HN 0.235 nan 8.360 nan 0.000 0.527 197 N N 0.644 119.382 118.700 0.063 0.000 2.236 197 N HA 0.207 4.947 4.740 0.000 0.000 0.196 197 N C 0.184 175.714 175.510 0.033 0.000 1.114 197 N CA 0.053 53.127 53.050 0.040 0.000 0.859 197 N CB 0.841 39.341 38.487 0.021 0.000 0.982 197 N HN 0.237 nan 8.380 nan 0.000 0.493 198 I N 1.359 121.969 120.570 0.068 0.000 2.428 198 I HA 0.273 4.443 4.170 0.000 0.000 0.296 198 I C -0.482 175.661 176.117 0.043 0.000 0.985 198 I CA -0.624 60.683 61.300 0.013 0.000 1.260 198 I CB 1.270 39.239 38.000 -0.051 0.000 1.389 198 I HN -0.298 nan 8.210 nan 0.000 0.484 199 L N 6.135 127.333 121.223 -0.041 0.000 2.370 199 L HA 0.554 4.894 4.340 0.000 0.000 0.266 199 L C -0.661 176.141 176.870 -0.113 0.000 1.002 199 L CA -0.337 54.498 54.840 -0.008 0.000 0.818 199 L CB 1.806 43.890 42.059 0.043 0.000 1.325 199 L HN 0.353 nan 8.230 nan 0.000 0.418 200 L N 1.461 122.619 121.223 -0.108 0.000 2.317 200 L HA 0.549 4.889 4.340 0.000 0.000 0.281 200 L C -0.956 175.932 176.870 0.030 0.000 1.024 200 L CA -0.497 54.219 54.840 -0.206 0.000 0.810 200 L CB 1.768 43.520 42.059 -0.511 0.000 1.240 200 L HN 0.542 nan 8.230 nan 0.000 0.427 201 D N 4.272 124.767 120.400 0.159 0.000 2.492 201 D HA 0.280 4.920 4.640 0.000 0.000 0.248 201 D C -1.925 174.544 176.300 0.281 0.000 1.101 201 D CA -1.821 52.312 54.000 0.222 0.000 0.840 201 D CB 2.742 43.678 40.800 0.226 0.000 1.209 201 D HN 0.187 nan 8.370 nan 0.000 0.524 202 P HA 0.076 nan 4.420 nan 0.000 0.234 202 P C 0.718 178.087 177.300 0.115 0.000 1.167 202 P CA 0.607 63.829 63.100 0.203 0.000 0.763 202 P CB 0.201 31.978 31.700 0.129 0.000 0.835 203 G N 0.454 109.279 108.800 0.042 0.000 2.225 203 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 203 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 203 G C 0.068 175.024 174.900 0.093 0.000 1.060 203 G CA -0.570 44.470 45.100 -0.100 0.000 0.833 203 G HN 0.212 nan 8.290 nan 0.000 0.498 204 I N 0.308 120.984 120.570 0.177 0.000 2.752 204 I HA 0.289 4.459 4.170 0.000 0.000 0.289 204 I C 1.799 178.089 176.117 0.288 0.000 1.197 204 I CA 1.994 63.409 61.300 0.191 0.000 1.432 204 I CB -0.092 38.032 38.000 0.207 0.000 1.359 204 I HN 1.361 nan 8.210 nan 0.000 0.571 205 G N 5.792 114.714 108.800 0.203 0.000 2.153 205 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 205 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 205 G C 0.083 174.990 174.900 0.013 0.000 0.994 205 G CA -0.313 44.890 45.100 0.172 0.000 0.698 205 G HN 0.493 nan 8.290 nan 0.000 0.521 206 F N 1.145 121.046 119.950 -0.083 0.000 2.434 206 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 206 F C 1.382 176.786 175.800 -0.662 0.000 1.222 206 F CA 0.265 58.083 58.000 -0.304 0.000 1.207 206 F CB 1.026 39.789 39.000 -0.396 0.000 1.466 206 F HN 0.690 nan 8.300 nan 0.000 0.545 207 G N 1.658 110.163 108.800 -0.491 0.000 2.137 207 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 207 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 207 G C -0.373 174.367 174.900 -0.266 0.000 1.002 207 G CA -0.359 44.479 45.100 -0.437 0.000 0.702 207 G HN 0.442 nan 8.290 nan 0.000 0.515 208 L N 0.835 121.964 121.223 -0.158 0.000 2.334 208 L HA 0.706 5.046 4.340 0.000 0.000 0.273 208 L C 1.332 178.177 176.870 -0.042 0.000 1.013 208 L CA -0.497 54.250 54.840 -0.155 0.000 0.816 208 L CB 1.916 43.882 42.059 -0.154 0.000 1.278 208 L HN 0.369 nan 8.230 nan 0.000 0.431 209 T N -2.211 112.326 114.554 -0.028 0.000 2.770 209 T HA 0.155 4.505 4.350 0.000 0.000 0.281 209 T C 1.001 175.685 174.700 -0.027 0.000 0.981 209 T CA -0.395 61.724 62.100 0.031 0.000 0.955 209 T CB 1.173 70.084 68.868 0.071 0.000 1.060 209 T HN 0.614 nan 8.240 nan 0.000 0.531 210 K N 0.337 120.740 120.400 0.005 0.000 1.978 210 K HA -0.174 4.146 4.320 0.000 0.000 0.214 210 K C 2.359 178.900 176.600 -0.099 0.000 1.049 210 K CA 1.790 58.065 56.287 -0.019 0.000 0.939 210 K CB -0.470 32.058 32.500 0.046 0.000 0.721 210 K HN 0.733 nan 8.250 nan 0.000 0.441 211 K N 0.980 121.349 120.400 -0.052 0.000 2.044 211 K HA -0.215 4.105 4.320 0.000 0.000 0.210 211 K C 1.798 178.339 176.600 -0.099 0.000 1.049 211 K CA 2.103 58.354 56.287 -0.060 0.000 0.927 211 K CB -0.081 32.404 32.500 -0.026 0.000 0.713 211 K HN 0.256 nan 8.250 nan 0.000 0.443 212 E N 0.253 120.395 120.200 -0.096 0.000 2.085 212 E HA -0.194 4.156 4.350 0.000 0.000 0.194 212 E C 2.043 178.541 176.600 -0.169 0.000 0.994 212 E CA 1.110 57.444 56.400 -0.110 0.000 0.801 212 E CB -0.156 29.484 29.700 -0.099 0.000 0.743 212 E HN 0.393 nan 8.360 nan 0.000 0.453 213 N N 0.920 119.453 118.700 -0.278 0.000 2.069 213 N HA -0.149 4.591 4.740 0.000 0.000 0.191 213 N C 2.018 177.234 175.510 -0.490 0.000 1.031 213 N CA 1.036 53.787 53.050 -0.498 0.000 0.852 213 N CB -0.240 37.637 38.487 -1.017 0.000 1.018 213 N HN 0.167 nan 8.380 nan 0.000 0.423 214 L N 0.454 121.426 121.223 -0.418 0.000 2.201 214 L HA -0.099 4.241 4.340 0.000 0.000 0.212 214 L C 2.313 179.113 176.870 -0.117 0.000 1.105 214 L CA 0.392 55.100 54.840 -0.220 0.000 0.775 214 L CB -0.236 41.747 42.059 -0.125 0.000 0.913 214 L HN 0.100 nan 8.230 nan 0.000 0.440 215 L N -0.677 120.478 121.223 -0.114 0.000 2.131 215 L HA -0.115 4.225 4.340 0.000 0.000 0.206 215 L C 2.258 179.095 176.870 -0.055 0.000 1.087 215 L CA 1.188 55.987 54.840 -0.068 0.000 0.767 215 L CB -0.036 41.986 42.059 -0.061 0.000 0.917 215 L HN 0.134 nan 8.230 nan 0.000 0.441 216 L N -1.355 119.827 121.223 -0.068 0.000 2.217 216 L HA -0.166 4.174 4.340 0.000 0.000 0.211 216 L C 2.292 179.148 176.870 -0.023 0.000 1.107 216 L CA 0.768 55.585 54.840 -0.038 0.000 0.783 216 L CB -0.343 41.699 42.059 -0.028 0.000 0.919 216 L HN 0.300 nan 8.230 nan 0.000 0.442 217 L N -0.605 120.595 121.223 -0.039 0.000 2.072 217 L HA -0.174 4.166 4.340 0.000 0.000 0.205 217 L C 2.815 179.688 176.870 0.006 0.000 1.079 217 L CA 1.020 55.859 54.840 -0.002 0.000 0.752 217 L CB -0.459 41.609 42.059 0.014 0.000 0.906 217 L HN 0.252 nan 8.230 nan 0.000 0.436 218 R N 0.234 120.730 120.500 -0.007 0.000 2.105 218 R HA -0.172 4.168 4.340 0.000 0.000 0.239 218 R C 0.344 176.647 176.300 0.006 0.000 1.135 218 R CA 1.580 57.681 56.100 0.002 0.000 0.967 218 R CB 0.007 30.303 30.300 -0.006 0.000 0.861 218 R HN 0.293 nan 8.270 nan 0.000 0.442 219 D N 0.352 120.753 120.400 0.001 0.000 2.722 219 D HA 0.073 4.713 4.640 0.000 0.000 0.239 219 D C 1.025 177.333 176.300 0.014 0.000 1.249 219 D CA -0.012 53.992 54.000 0.006 0.000 0.830 219 D CB 0.331 41.129 40.800 -0.003 0.000 1.025 219 D HN 0.216 nan 8.370 nan 0.000 0.486 220 L N 0.073 121.306 121.223 0.017 0.000 2.191 220 L HA -0.139 4.201 4.340 0.000 0.000 0.212 220 L C 1.754 178.640 176.870 0.026 0.000 1.103 220 L CA 1.004 55.848 54.840 0.007 0.000 0.769 220 L CB 0.095 42.158 42.059 0.007 0.000 0.908 220 L HN -0.040 nan 8.230 nan 0.000 0.438 221 D N -0.077 120.365 120.400 0.069 0.000 2.149 221 D HA -0.151 4.489 4.640 0.000 0.000 0.201 221 D C 2.127 178.484 176.300 0.094 0.000 0.972 221 D CA 0.863 54.932 54.000 0.117 0.000 0.835 221 D CB 0.067 40.917 40.800 0.083 0.000 0.966 221 D HN 0.146 nan 8.370 nan 0.000 0.476 222 K N 0.047 120.479 120.400 0.054 0.000 2.173 222 K HA -0.184 4.136 4.320 0.000 0.000 0.207 222 K C 1.919 178.551 176.600 0.053 0.000 1.046 222 K CA 0.716 57.029 56.287 0.043 0.000 0.929 222 K CB -0.076 32.439 32.500 0.023 0.000 0.720 222 K HN 0.031 nan 8.250 nan 0.000 0.453 223 L N -0.598 120.654 121.223 0.048 0.000 2.209 223 L HA -0.037 4.303 4.340 0.000 0.000 0.207 223 L C 1.736 178.640 176.870 0.057 0.000 1.094 223 L CA 1.579 56.443 54.840 0.040 0.000 0.790 223 L CB -0.231 41.833 42.059 0.009 0.000 0.932 223 L HN 0.213 nan 8.230 nan 0.000 0.447 224 H N -1.465 117.622 119.070 0.029 0.000 2.423 224 H HA -0.149 4.407 4.556 0.000 0.000 0.297 224 H C 1.772 177.100 175.328 0.000 0.000 1.075 224 H CA 0.952 57.009 56.048 0.016 0.000 1.342 224 H CB 0.393 30.157 29.762 0.003 0.000 1.395 224 H HN 0.331 nan 8.280 nan 0.000 0.530 225 Q N 0.332 120.209 119.800 0.130 0.000 2.508 225 Q HA -0.078 4.262 4.340 0.000 0.000 0.214 225 Q C 1.479 177.503 176.000 0.040 0.000 0.979 225 Q CA 0.891 56.729 55.803 0.058 0.000 0.911 225 Q CB 0.209 28.972 28.738 0.042 0.000 0.969 225 Q HN 0.322 nan 8.270 nan 0.000 0.504 226 K N -1.951 118.490 120.400 0.068 0.000 2.400 226 K HA 0.113 4.433 4.320 0.000 0.000 0.194 226 K C 0.689 177.277 176.600 -0.020 0.000 1.033 226 K CA 0.637 56.973 56.287 0.081 0.000 1.021 226 K CB 0.558 33.152 32.500 0.157 0.000 0.808 226 K HN 0.303 nan 8.250 nan 0.000 0.505 227 G N 0.285 109.026 108.800 -0.098 0.000 2.184 227 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 227 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 227 G C -0.409 174.193 174.900 -0.497 0.000 0.995 227 G CA -0.431 44.471 45.100 -0.329 0.000 0.651 227 G HN 0.185 nan 8.290 nan 0.000 0.511 228 Y N 0.402 120.714 120.300 0.020 0.000 2.487 228 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 228 Y C -2.060 173.887 175.900 0.078 0.000 1.076 228 Y CA -2.499 55.605 58.100 0.006 0.000 1.115 228 Y CB 1.577 39.988 38.460 -0.081 0.000 1.235 228 Y HN -0.063 nan 8.280 nan 0.000 0.468 229 P HA 0.158 nan 4.420 nan 0.000 0.271 229 P C -0.771 176.600 177.300 0.117 0.000 1.218 229 P CA 0.099 63.320 63.100 0.202 0.000 0.780 229 P CB 0.643 32.438 31.700 0.159 0.000 0.901 230 I N 2.643 123.235 120.570 0.036 0.000 2.336 230 I HA 0.281 4.451 4.170 0.000 0.000 0.292 230 I C -0.069 176.100 176.117 0.086 0.000 0.991 230 I CA -0.627 60.652 61.300 -0.036 0.000 1.227 230 I CB 0.554 38.399 38.000 -0.259 0.000 1.366 230 I HN 0.251 nan 8.210 nan 0.000 0.466 231 F N 7.895 127.827 119.950 -0.030 0.000 2.361 231 F HA 0.494 5.021 4.527 0.000 0.000 0.364 231 F C -0.887 174.910 175.800 -0.005 0.000 1.120 231 F CA -0.584 57.409 58.000 -0.012 0.000 1.102 231 F CB 0.867 39.862 39.000 -0.007 0.000 1.183 231 F HN 0.255 nan 8.300 nan 0.000 0.476 232 L N 5.572 126.635 121.223 -0.266 0.000 2.322 232 L HA 0.653 4.993 4.340 0.000 0.000 0.281 232 L C 0.007 176.737 176.870 -0.233 0.000 1.014 232 L CA -0.346 54.408 54.840 -0.144 0.000 0.815 232 L CB 1.823 43.835 42.059 -0.079 0.000 1.247 232 L HN 0.664 nan 8.230 nan 0.000 0.421 233 G N 3.787 112.558 108.800 -0.047 0.000 2.571 233 G HA2 0.463 4.423 3.960 0.000 0.000 0.327 233 G HA3 0.463 4.423 3.960 0.000 0.000 0.327 233 G C 0.459 175.383 174.900 0.041 0.000 1.008 233 G CA 0.006 45.104 45.100 -0.004 0.000 1.136 233 G HN 0.680 nan 8.290 nan 0.000 0.444 234 V N 0.087 119.984 119.914 -0.028 0.000 3.621 234 V HA 0.318 4.438 4.120 0.000 0.000 0.285 234 V C 1.088 177.202 176.094 0.032 0.000 1.346 234 V CA 0.093 62.410 62.300 0.028 0.000 1.104 234 V CB 0.221 32.059 31.823 0.024 0.000 0.913 234 V HN 0.458 nan 8.190 nan 0.000 0.432 235 S N 1.235 116.945 115.700 0.017 0.000 2.422 235 S HA 0.563 5.033 4.470 0.000 0.000 0.308 235 S C 0.613 175.281 174.600 0.113 0.000 1.097 235 S CA -0.439 57.817 58.200 0.094 0.000 1.099 235 S CB 0.002 63.257 63.200 0.091 0.000 0.976 235 S HN 0.584 nan 8.310 nan 0.000 0.471 236 R N 1.398 121.880 120.500 -0.031 0.000 3.525 236 R HA -0.109 4.231 4.340 0.000 0.000 0.276 236 R C -0.642 175.560 176.300 -0.163 0.000 1.116 236 R CA 0.481 56.480 56.100 -0.168 0.000 0.745 236 R CB -1.223 28.879 30.300 -0.330 0.000 1.185 236 R HN 0.445 nan 8.270 nan 0.000 0.454 237 K N 0.921 121.199 120.400 -0.204 0.000 2.270 237 K HA 0.071 4.391 4.320 0.000 0.000 0.276 237 K C 1.237 177.634 176.600 -0.338 0.000 1.023 237 K CA -0.266 55.872 56.287 -0.247 0.000 0.955 237 K CB 0.838 33.157 32.500 -0.302 0.000 0.975 237 K HN 0.117 nan 8.250 nan 0.000 0.471 238 R N 2.190 122.596 120.500 -0.157 0.000 2.112 238 R HA -0.218 4.122 4.340 0.000 0.000 0.242 238 R C 1.959 178.198 176.300 -0.101 0.000 1.137 238 R CA 2.324 58.375 56.100 -0.082 0.000 0.944 238 R CB -0.568 29.753 30.300 0.034 0.000 0.857 238 R HN 0.695 nan 8.270 nan 0.000 0.435 239 F N -1.581 118.370 119.950 0.001 0.000 2.451 239 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 239 F C 1.578 177.383 175.800 0.008 0.000 1.101 239 F CA 0.299 58.304 58.000 0.010 0.000 1.436 239 F CB -0.599 38.410 39.000 0.015 0.000 1.074 239 F HN -0.155 nan 8.300 nan 0.000 0.553 240 V N 1.173 120.634 119.914 -0.755 0.000 2.407 240 V HA -0.188 3.932 4.120 0.000 0.000 0.245 240 V C 2.453 178.418 176.094 -0.215 0.000 1.041 240 V CA 1.547 63.563 62.300 -0.473 0.000 1.040 240 V CB -0.397 31.069 31.823 -0.596 0.000 0.671 240 V HN 0.396 nan 8.190 nan 0.000 0.455 241 I N 0.673 121.122 120.570 -0.202 0.000 2.315 241 I HA -0.185 3.985 4.170 0.000 0.000 0.248 241 I C 2.248 178.342 176.117 -0.038 0.000 1.117 241 I CA 1.244 62.478 61.300 -0.111 0.000 1.404 241 I CB -0.398 37.535 38.000 -0.111 0.000 1.071 241 I HN 0.336 nan 8.210 nan 0.000 0.419 242 N N 0.935 119.625 118.700 -0.017 0.000 2.216 242 N HA -0.049 4.691 4.740 0.000 0.000 0.183 242 N C 1.887 177.433 175.510 0.060 0.000 1.017 242 N CA 1.195 54.265 53.050 0.035 0.000 0.861 242 N CB -0.256 38.266 38.487 0.059 0.000 0.986 242 N HN 0.319 nan 8.380 nan 0.000 0.428 243 I N 0.382 120.992 120.570 0.067 0.000 2.163 243 I HA -0.260 3.910 4.170 0.000 0.000 0.243 243 I C 1.804 177.985 176.117 0.108 0.000 1.085 243 I CA 0.737 62.089 61.300 0.088 0.000 1.347 243 I CB -0.231 37.825 38.000 0.094 0.000 1.044 243 I HN 0.044 nan 8.210 nan 0.000 0.408 244 L N 0.704 121.976 121.223 0.082 0.000 1.970 244 L HA -0.254 4.086 4.340 0.000 0.000 0.212 244 L C 2.539 179.543 176.870 0.223 0.000 1.071 244 L CA 1.879 56.817 54.840 0.164 0.000 0.751 244 L CB -1.020 41.067 42.059 0.046 0.000 0.889 244 L HN 0.250 nan 8.230 nan 0.000 0.432 245 E N -0.496 119.774 120.200 0.117 0.000 2.033 245 E HA -0.273 4.077 4.350 0.000 0.000 0.199 245 E C 2.074 178.719 176.600 0.075 0.000 1.011 245 E CA 1.697 58.147 56.400 0.085 0.000 0.815 245 E CB -0.091 29.639 29.700 0.049 0.000 0.755 245 E HN 0.481 nan 8.360 nan 0.000 0.451 246 E N -0.208 120.036 120.200 0.073 0.000 2.233 246 E HA -0.187 4.163 4.350 0.000 0.000 0.199 246 E C 0.972 177.608 176.600 0.059 0.000 1.004 246 E CA 0.876 57.312 56.400 0.060 0.000 0.819 246 E CB -0.065 29.674 29.700 0.065 0.000 0.738 246 E HN 0.309 nan 8.360 nan 0.000 0.478 247 N N -0.832 117.930 118.700 0.103 0.000 2.238 247 N HA 0.063 4.803 4.740 0.000 0.000 0.222 247 N C 0.456 175.910 175.510 -0.093 0.000 1.133 247 N CA 0.608 53.700 53.050 0.070 0.000 0.854 247 N CB 1.648 40.251 38.487 0.194 0.000 1.041 247 N HN 0.180 nan 8.380 nan 0.000 0.510 248 G N 1.053 109.814 108.800 -0.065 0.000 2.136 248 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 248 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 248 G C -0.154 174.597 174.900 -0.248 0.000 0.989 248 G CA -0.278 44.725 45.100 -0.162 0.000 0.682 248 G HN 0.262 nan 8.290 nan 0.000 0.522 249 F N 0.421 120.372 119.950 0.002 0.000 2.375 249 F HA 0.552 5.079 4.527 -0.000 0.000 0.333 249 F C 0.883 176.681 175.800 -0.003 0.000 1.104 249 F CA -0.600 57.400 58.000 0.000 0.000 1.149 249 F CB 1.009 40.008 39.000 -0.001 0.000 1.190 249 F HN 0.088 nan 8.300 nan 0.000 0.533 250 E N 1.300 121.620 120.200 0.200 0.000 2.324 250 E HA 0.205 4.555 4.350 0.000 0.000 0.271 250 E C 0.029 176.688 176.600 0.098 0.000 1.028 250 E CA -0.136 56.331 56.400 0.112 0.000 0.890 250 E CB 0.876 30.628 29.700 0.086 0.000 1.004 250 E HN 0.423 nan 8.360 nan 0.000 0.431 251 V N 1.744 121.695 119.914 0.062 0.000 3.380 251 V HA 0.317 4.437 4.120 0.000 0.000 0.307 251 V C 0.442 176.548 176.094 0.019 0.000 1.434 251 V CA -0.610 61.707 62.300 0.027 0.000 1.075 251 V CB -0.345 31.486 31.823 0.014 0.000 0.954 251 V HN 0.513 nan 8.190 nan 0.000 0.444 252 N N 3.725 122.447 118.700 0.037 0.000 2.416 252 N HA 0.231 4.971 4.740 0.000 0.000 0.265 252 N C -1.167 174.388 175.510 0.074 0.000 1.195 252 N CA -1.926 51.149 53.050 0.041 0.000 0.943 252 N CB 1.480 39.989 38.487 0.037 0.000 1.115 252 N HN 0.220 nan 8.380 nan 0.000 0.481 253 P HA -0.098 nan 4.420 nan 0.000 0.229 253 P C 0.010 177.443 177.300 0.222 0.000 1.150 253 P CA 1.191 64.409 63.100 0.198 0.000 0.765 253 P CB 0.397 32.181 31.700 0.140 0.000 0.783 254 E N -0.693 119.567 120.200 0.100 0.000 2.498 254 E HA 0.051 4.401 4.350 0.000 0.000 0.203 254 E C 0.400 177.011 176.600 0.018 0.000 1.013 254 E CA 0.103 56.523 56.400 0.034 0.000 0.927 254 E CB 0.415 30.124 29.700 0.016 0.000 1.012 254 E HN 0.293 nan 8.360 nan 0.000 0.482 255 T N -1.436 113.149 114.554 0.051 0.000 2.907 255 T HA 0.166 4.516 4.350 0.000 0.000 0.284 255 T C 1.023 175.762 174.700 0.065 0.000 1.004 255 T CA -0.758 61.367 62.100 0.042 0.000 1.063 255 T CB 2.357 71.252 68.868 0.046 0.000 0.992 255 T HN -0.189 nan 8.240 nan 0.000 0.483 256 E N 0.615 120.834 120.200 0.031 0.000 2.070 256 E HA -0.179 4.171 4.350 0.000 0.000 0.197 256 E C 1.661 178.318 176.600 0.094 0.000 1.004 256 E CA 1.265 57.691 56.400 0.044 0.000 0.805 256 E CB -0.181 29.527 29.700 0.013 0.000 0.744 256 E HN 0.674 nan 8.360 nan 0.000 0.451 257 L N 0.544 121.811 121.223 0.073 0.000 1.994 257 L HA -0.049 4.291 4.340 0.000 0.000 0.208 257 L C 2.421 179.340 176.870 0.083 0.000 1.071 257 L CA 2.569 57.454 54.840 0.075 0.000 0.745 257 L CB -1.243 40.855 42.059 0.066 0.000 0.892 257 L HN 0.190 nan 8.230 nan 0.000 0.431 258 G N -1.375 107.478 108.800 0.089 0.000 2.446 258 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 258 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 258 G C 1.624 176.565 174.900 0.069 0.000 1.168 258 G CA 0.937 46.082 45.100 0.074 0.000 0.771 258 G HN 0.429 nan 8.290 nan 0.000 0.551 259 F N 1.218 121.150 119.950 -0.030 0.000 2.069 259 F HA -0.067 4.460 4.527 0.000 0.000 0.298 259 F C 2.829 178.597 175.800 -0.053 0.000 1.113 259 F CA 2.153 60.127 58.000 -0.044 0.000 1.214 259 F CB -0.197 38.781 39.000 -0.035 0.000 0.978 259 F HN 0.043 nan 8.300 nan 0.000 0.474 260 R N 0.236 120.836 120.500 0.167 0.000 2.082 260 R HA -0.228 4.112 4.340 0.000 0.000 0.234 260 R C 2.130 178.379 176.300 -0.085 0.000 1.136 260 R CA 1.966 58.092 56.100 0.043 0.000 0.935 260 R CB -0.547 29.792 30.300 0.064 0.000 0.842 260 R HN 0.251 nan 8.270 nan 0.000 0.430 261 N N 0.471 119.127 118.700 -0.074 0.000 2.060 261 N HA -0.260 4.480 4.740 0.000 0.000 0.195 261 N C 1.726 177.111 175.510 -0.209 0.000 1.028 261 N CA 1.697 54.663 53.050 -0.140 0.000 0.861 261 N CB -0.382 38.057 38.487 -0.079 0.000 1.029 261 N HN 0.293 nan 8.380 nan 0.000 0.428 262 R N 0.633 121.007 120.500 -0.211 0.000 2.096 262 R HA -0.090 4.250 4.340 0.000 0.000 0.235 262 R C 0.919 177.051 176.300 -0.279 0.000 1.127 262 R CA 1.555 57.502 56.100 -0.255 0.000 0.968 262 R CB -0.008 30.111 30.300 -0.302 0.000 0.861 262 R HN 0.169 nan 8.270 nan 0.000 0.440 263 D N -0.684 119.536 120.400 -0.299 0.000 2.194 263 D HA -0.055 4.585 4.640 0.000 0.000 0.204 263 D C 1.617 177.723 176.300 -0.323 0.000 0.964 263 D CA 1.323 55.166 54.000 -0.262 0.000 0.846 263 D CB -0.044 40.621 40.800 -0.225 0.000 0.962 263 D HN 0.252 nan 8.370 nan 0.000 0.490 264 T N 0.894 115.254 114.554 -0.323 0.000 2.746 264 T HA -0.104 4.246 4.350 0.000 0.000 0.267 264 T C 2.027 176.351 174.700 -0.627 0.000 1.039 264 T CA 1.352 63.185 62.100 -0.445 0.000 1.142 264 T CB -0.113 68.545 68.868 -0.350 0.000 0.866 264 T HN 0.160 nan 8.240 nan 0.000 0.444 265 A N 1.400 123.968 122.820 -0.421 0.000 1.930 265 A HA -0.067 4.253 4.320 0.000 0.000 0.217 265 A C 2.574 180.025 177.584 -0.222 0.000 1.175 265 A CA 1.813 53.676 52.037 -0.290 0.000 0.627 265 A CB -0.737 18.137 19.000 -0.209 0.000 0.815 265 A HN 0.462 nan 8.150 nan 0.000 0.443 266 S N 0.288 115.854 115.700 -0.223 0.000 2.382 266 S HA -0.038 4.432 4.470 0.000 0.000 0.228 266 S C 2.203 176.725 174.600 -0.130 0.000 1.027 266 S CA 1.089 59.238 58.200 -0.086 0.000 0.991 266 S CB -0.442 62.792 63.200 0.056 0.000 0.823 266 S HN 0.797 nan 8.310 nan 0.000 0.469 267 A N 1.518 124.043 122.820 -0.492 0.000 2.015 267 A HA -0.135 4.185 4.320 0.000 0.000 0.219 267 A C 1.741 179.206 177.584 -0.199 0.000 1.163 267 A CA 1.195 52.909 52.037 -0.538 0.000 0.646 267 A CB -0.675 17.956 19.000 -0.616 0.000 0.806 267 A HN 0.486 nan 8.150 nan 0.000 0.448 268 H N -0.805 118.190 119.070 -0.125 0.000 2.495 268 H HA 0.012 4.568 4.556 0.000 0.000 0.287 268 H C 2.113 177.429 175.328 -0.020 0.000 1.033 268 H CA 1.443 57.450 56.048 -0.069 0.000 1.307 268 H CB -0.309 29.406 29.762 -0.079 0.000 1.401 268 H HN 0.325 nan 8.280 nan 0.000 0.555 269 V N 0.047 120.028 119.914 0.111 0.000 2.488 269 V HA -0.133 3.987 4.120 0.000 0.000 0.246 269 V C 2.275 178.429 176.094 0.101 0.000 1.046 269 V CA 1.781 64.146 62.300 0.110 0.000 1.053 269 V CB -0.561 31.334 31.823 0.120 0.000 0.679 269 V HN 0.370 nan 8.190 nan 0.000 0.458 270 T N -0.454 114.168 114.554 0.114 0.000 2.915 270 T HA -0.162 4.188 4.350 0.000 0.000 0.269 270 T C 2.149 176.899 174.700 0.084 0.000 1.071 270 T CA 1.689 63.864 62.100 0.125 0.000 1.132 270 T CB -0.203 68.825 68.868 0.267 0.000 0.878 270 T HN 0.517 nan 8.240 nan 0.000 0.479 271 S N 0.916 116.660 115.700 0.073 0.000 2.356 271 S HA -0.063 4.407 4.470 0.000 0.000 0.223 271 S C 2.014 176.645 174.600 0.053 0.000 1.032 271 S CA 0.976 59.213 58.200 0.062 0.000 1.005 271 S CB -0.432 62.817 63.200 0.081 0.000 0.867 271 S HN 0.491 nan 8.310 nan 0.000 0.449 272 I N 1.575 122.179 120.570 0.057 0.000 2.252 272 I HA -0.091 4.079 4.170 0.000 0.000 0.245 272 I C 2.835 178.982 176.117 0.049 0.000 1.102 272 I CA 1.009 62.337 61.300 0.048 0.000 1.385 272 I CB -0.500 37.530 38.000 0.050 0.000 1.064 272 I HN 0.405 nan 8.210 nan 0.000 0.414 273 A N 0.743 123.596 122.820 0.055 0.000 1.877 273 A HA -0.172 4.148 4.320 0.000 0.000 0.216 273 A C 2.532 180.147 177.584 0.052 0.000 1.186 273 A CA 1.898 53.965 52.037 0.050 0.000 0.620 273 A CB -0.896 18.128 19.000 0.040 0.000 0.822 273 A HN 0.417 nan 8.150 nan 0.000 0.443 274 A N -0.453 122.395 122.820 0.047 0.000 1.930 274 A HA -0.124 4.196 4.320 0.000 0.000 0.217 274 A C 2.151 179.756 177.584 0.035 0.000 1.175 274 A CA 2.011 54.073 52.037 0.041 0.000 0.627 274 A CB -0.411 18.612 19.000 0.038 0.000 0.815 274 A HN 0.448 nan 8.150 nan 0.000 0.443 275 R N 0.136 120.656 120.500 0.034 0.000 2.120 275 R HA -0.069 4.271 4.340 0.000 0.000 0.234 275 R C 1.715 178.030 176.300 0.025 0.000 1.123 275 R CA 1.878 57.992 56.100 0.025 0.000 0.975 275 R CB -0.420 29.894 30.300 0.024 0.000 0.866 275 R HN 0.645 nan 8.270 nan 0.000 0.446 276 Q N -1.557 118.270 119.800 0.046 0.000 2.280 276 Q HA 0.228 4.568 4.340 0.000 0.000 0.201 276 Q C 0.298 176.355 176.000 0.096 0.000 0.890 276 Q CA 0.420 56.262 55.803 0.064 0.000 0.947 276 Q CB 1.030 29.820 28.738 0.085 0.000 1.081 276 Q HN 0.578 nan 8.270 nan 0.000 0.502 277 G N 0.535 109.380 108.800 0.075 0.000 2.157 277 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 277 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 277 G C 0.249 175.272 174.900 0.205 0.000 0.982 277 G CA -0.118 45.025 45.100 0.071 0.000 0.650 277 G HN 0.216 nan 8.290 nan 0.000 0.527 278 V N 0.922 120.952 119.914 0.193 0.000 2.584 278 V HA 0.087 4.207 4.120 0.000 0.000 0.303 278 V C 1.808 177.959 176.094 0.096 0.000 1.035 278 V CA 1.540 63.918 62.300 0.131 0.000 1.172 278 V CB 0.976 32.813 31.823 0.022 0.000 0.896 278 V HN 0.518 nan 8.190 nan 0.000 0.486 279 E N 3.348 123.616 120.200 0.114 0.000 2.047 279 E HA -0.034 4.316 4.350 0.000 0.000 0.191 279 E C 0.176 176.804 176.600 0.047 0.000 0.987 279 E CA 0.906 57.363 56.400 0.096 0.000 0.799 279 E CB 0.112 29.891 29.700 0.132 0.000 0.752 279 E HN 0.608 nan 8.360 nan 0.000 0.449 280 V N 0.560 120.479 119.914 0.008 0.000 2.789 280 V HA 0.442 4.562 4.120 0.000 0.000 0.311 280 V C -0.651 175.289 176.094 -0.257 0.000 1.073 280 V CA -1.146 61.101 62.300 -0.088 0.000 0.921 280 V CB 1.950 33.763 31.823 -0.018 0.000 1.009 280 V HN 0.021 nan 8.190 nan 0.000 0.426 281 V N 1.466 121.212 119.914 -0.281 0.000 2.540 281 V HA 0.692 4.812 4.120 0.000 0.000 0.302 281 V C -0.397 175.433 176.094 -0.441 0.000 1.035 281 V CA -0.895 61.188 62.300 -0.362 0.000 0.873 281 V CB 1.666 33.360 31.823 -0.216 0.000 0.992 281 V HN 0.918 nan 8.190 nan 0.000 0.428 282 R N 3.475 123.649 120.500 -0.543 0.000 2.202 282 R HA 0.740 5.080 4.340 0.000 0.000 0.334 282 R C -0.754 175.338 176.300 -0.348 0.000 1.036 282 R CA -0.177 55.679 56.100 -0.407 0.000 0.878 282 R CB 1.396 31.491 30.300 -0.343 0.000 1.067 282 R HN 1.144 nan 8.270 nan 0.000 0.457 283 V N 1.538 121.249 119.914 -0.339 0.000 3.007 283 V HA 0.383 4.503 4.120 0.000 0.000 0.311 283 V C -0.283 175.659 176.094 -0.253 0.000 1.120 283 V CA -0.693 61.379 62.300 -0.380 0.000 0.980 283 V CB 2.049 33.483 31.823 -0.650 0.000 1.033 283 V HN 0.890 nan 8.190 nan 0.000 0.429 284 H N 1.248 120.273 119.070 -0.075 0.000 2.415 284 H HA 0.269 4.825 4.556 0.000 0.000 0.297 284 H C 0.334 175.681 175.328 0.031 0.000 1.048 284 H CA 1.543 57.586 56.048 -0.008 0.000 1.365 284 H CB 0.333 30.090 29.762 -0.008 0.000 1.421 284 H HN 0.850 nan 8.280 nan 0.000 0.533 285 D N 0.108 120.621 120.400 0.189 0.000 2.462 285 D HA 0.147 4.787 4.640 0.000 0.000 0.249 285 D C 0.662 177.073 176.300 0.184 0.000 1.117 285 D CA -0.171 53.925 54.000 0.161 0.000 0.900 285 D CB 0.893 41.769 40.800 0.126 0.000 1.039 285 D HN -0.103 nan 8.370 nan 0.000 0.516 286 V N 3.395 123.377 119.914 0.113 0.000 2.392 286 V HA -0.227 3.893 4.120 0.000 0.000 0.249 286 V C 2.359 178.508 176.094 0.092 0.000 1.059 286 V CA 2.186 64.540 62.300 0.090 0.000 1.051 286 V CB -0.622 31.229 31.823 0.047 0.000 0.658 286 V HN 0.710 nan 8.190 nan 0.000 0.455 287 A N 0.670 123.531 122.820 0.069 0.000 1.902 287 A HA -0.213 4.107 4.320 0.000 0.000 0.217 287 A C 2.541 180.136 177.584 0.018 0.000 1.181 287 A CA 2.357 54.418 52.037 0.040 0.000 0.623 287 A CB -0.733 18.286 19.000 0.033 0.000 0.818 287 A HN 0.691 nan 8.150 nan 0.000 0.443 288 S N -0.895 114.803 115.700 -0.003 0.000 2.406 288 S HA -0.160 4.310 4.470 0.000 0.000 0.228 288 S C 1.730 176.223 174.600 -0.180 0.000 1.020 288 S CA 1.376 59.511 58.200 -0.107 0.000 0.965 288 S CB -0.740 62.357 63.200 -0.172 0.000 0.798 288 S HN 0.701 nan 8.310 nan 0.000 0.488 289 H N 1.323 120.367 119.070 -0.043 0.000 2.395 289 H HA 0.211 4.767 4.556 0.000 0.000 0.299 289 H C 2.339 177.652 175.328 -0.025 0.000 1.070 289 H CA 1.437 57.461 56.048 -0.040 0.000 1.356 289 H CB -0.136 29.601 29.762 -0.041 0.000 1.401 289 H HN 0.354 nan 8.280 nan 0.000 0.524 290 R N 1.062 121.616 120.500 0.091 0.000 2.117 290 R HA -0.182 4.159 4.340 0.000 0.000 0.243 290 R C 2.219 178.532 176.300 0.023 0.000 1.143 290 R CA 1.751 57.880 56.100 0.047 0.000 0.968 290 R CB -0.550 29.772 30.300 0.037 0.000 0.863 290 R HN 0.420 nan 8.270 nan 0.000 0.444 291 M N -0.710 118.891 119.600 0.002 0.000 2.117 291 M HA -0.089 4.391 4.480 0.000 0.000 0.262 291 M C 1.974 178.271 176.300 -0.004 0.000 1.065 291 M CA 2.133 57.428 55.300 -0.009 0.000 1.114 291 M CB -0.141 32.441 32.600 -0.030 0.000 1.361 291 M HN 0.311 nan 8.290 nan 0.000 0.408 292 A N -0.576 122.236 122.820 -0.014 0.000 1.872 292 A HA -0.077 4.243 4.320 0.000 0.000 0.214 292 A C 2.012 179.611 177.584 0.025 0.000 1.187 292 A CA 1.593 53.630 52.037 0.001 0.000 0.614 292 A CB -1.044 17.943 19.000 -0.023 0.000 0.826 292 A HN 0.391 nan 8.150 nan 0.000 0.442 293 V N 0.329 120.264 119.914 0.035 0.000 2.407 293 V HA -0.208 3.912 4.120 0.000 0.000 0.248 293 V C 2.615 178.725 176.094 0.026 0.000 1.055 293 V CA 2.171 64.493 62.300 0.036 0.000 1.049 293 V CB -0.663 31.183 31.823 0.040 0.000 0.662 293 V HN 0.484 nan 8.190 nan 0.000 0.455 294 E N -0.128 120.085 120.200 0.022 0.000 2.047 294 E HA -0.109 4.241 4.350 0.000 0.000 0.191 294 E C 2.147 178.757 176.600 0.018 0.000 0.987 294 E CA 1.233 57.645 56.400 0.019 0.000 0.799 294 E CB -0.258 29.452 29.700 0.016 0.000 0.752 294 E HN 0.562 nan 8.360 nan 0.000 0.449 295 I N 0.847 121.427 120.570 0.017 0.000 2.202 295 I HA -0.254 3.916 4.170 0.000 0.000 0.242 295 I C 2.401 178.528 176.117 0.018 0.000 1.091 295 I CA 1.173 62.483 61.300 0.017 0.000 1.368 295 I CB -0.264 37.747 38.000 0.018 0.000 1.058 295 I HN 0.005 nan 8.210 nan 0.000 0.410 296 A N 0.039 122.872 122.820 0.022 0.000 1.873 296 A HA -0.186 4.134 4.320 0.000 0.000 0.215 296 A C 2.467 180.062 177.584 0.018 0.000 1.186 296 A CA 2.170 54.220 52.037 0.022 0.000 0.616 296 A CB -0.801 18.216 19.000 0.028 0.000 0.823 296 A HN 0.398 nan 8.150 nan 0.000 0.442 297 S N 0.284 115.995 115.700 0.019 0.000 2.368 297 S HA -0.066 4.404 4.470 0.000 0.000 0.225 297 S C 2.269 176.878 174.600 0.015 0.000 1.030 297 S CA 1.178 59.388 58.200 0.017 0.000 0.999 297 S CB -0.548 62.663 63.200 0.020 0.000 0.844 297 S HN 0.816 nan 8.310 nan 0.000 0.459 298 A N 1.373 124.203 122.820 0.016 0.000 1.978 298 A HA -0.075 4.245 4.320 0.000 0.000 0.220 298 A C 2.056 179.647 177.584 0.012 0.000 1.170 298 A CA 1.234 53.280 52.037 0.014 0.000 0.636 298 A CB -0.676 18.332 19.000 0.014 0.000 0.810 298 A HN 0.510 nan 8.150 nan 0.000 0.448 299 I N -1.635 118.942 120.570 0.011 0.000 2.235 299 I HA -0.163 4.007 4.170 0.000 0.000 0.241 299 I C 2.689 178.811 176.117 0.007 0.000 1.085 299 I CA 1.324 62.629 61.300 0.009 0.000 1.378 299 I CB -0.400 37.605 38.000 0.009 0.000 1.076 299 I HN 0.341 nan 8.210 nan 0.000 0.415 300 R N 1.514 122.018 120.500 0.006 0.000 2.083 300 R HA -0.129 4.212 4.340 0.000 0.000 0.237 300 R C 1.607 177.907 176.300 0.000 0.000 1.137 300 R CA 1.434 57.534 56.100 -0.002 0.000 0.951 300 R CB -0.183 30.113 30.300 -0.006 0.000 0.851 300 R HN 0.310 nan 8.270 nan 0.000 0.434 301 L N 1.252 122.480 121.223 0.009 0.000 2.888 301 L HA 0.263 4.603 4.340 0.000 0.000 0.237 301 L C 0.451 177.334 176.870 0.022 0.000 1.288 301 L CA -0.647 54.205 54.840 0.020 0.000 1.110 301 L CB 0.326 42.401 42.059 0.027 0.000 1.441 301 L HN 0.215 nan 8.230 nan 0.000 0.474 302 A N 0.000 122.830 122.820 0.016 0.000 2.254 302 A HA 0.000 4.320 4.320 0.000 0.000 0.244 302 A CA 0.000 52.046 52.037 0.015 0.000 0.836 302 A CB 0.000 19.006 19.000 0.011 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486