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 1que_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQAKAKHADV PVNLYRPNAP FIGKVISNEP LVKEGGIGIV QHIKFDLTGG DATA SEQUENCE NLKYIEGQSI GIIPPGVDKN GKPEKLRLYS IASTRHGDDV DDKTISLCVR DATA SEQUENCE QLEYKHPESG ETVYGVCSTY LTHIEPGSEV KITGPVGKEM LLPDDPEANV DATA SEQUENCE IMLATGTGIA PMRTYLWRMF KDAERAANPE YQFKGFSWLV FGVPTTPNIL DATA SEQUENCE YKEELEEIQQ KYPDNFRLTY AISREQKNPQ GGRMYIQDRV AEHADQLWQL DATA SEQUENCE IKNQKTHTYI CGLRGMEEGI DAALSAAAAK EGVTWSDYQK DLKKAGRWHV DATA SEQUENCE ETY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.607 174.700 -0.154 0.000 1.109 1 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 Q N 1.263 120.981 119.800 -0.137 0.000 2.224 2 Q HA 0.314 4.654 4.340 0.000 0.000 0.203 2 Q C 0.849 176.737 176.000 -0.187 0.000 0.970 2 Q CA 1.271 56.937 55.803 -0.228 0.000 0.865 2 Q CB -0.272 28.427 28.738 -0.066 0.000 0.922 2 Q HN 0.546 nan 8.270 nan 0.000 0.445 3 A N 0.903 123.657 122.820 -0.110 0.000 2.391 3 A HA 0.570 4.890 4.320 0.000 0.000 0.316 3 A C -0.071 177.459 177.584 -0.089 0.000 1.381 3 A CA 0.216 52.205 52.037 -0.080 0.000 0.998 3 A CB 0.042 19.015 19.000 -0.045 0.000 1.147 3 A HN 0.359 nan 8.150 nan 0.000 0.545 4 K N 0.763 121.101 120.400 -0.104 0.000 3.230 4 K HA 0.588 4.908 4.320 0.000 0.000 0.193 4 K C -0.391 176.165 176.600 -0.073 0.000 1.300 4 K CA 0.352 56.588 56.287 -0.085 0.000 0.750 4 K CB -0.031 32.401 32.500 -0.113 0.000 1.138 4 K HN 2.130 nan 8.250 nan 0.000 0.524 5 A N 0.375 123.168 122.820 -0.044 0.000 2.596 5 A HA 0.317 4.637 4.320 0.000 0.000 0.276 5 A C 0.588 178.171 177.584 -0.002 0.000 0.962 5 A CA 0.003 52.022 52.037 -0.030 0.000 1.010 5 A CB 0.265 19.235 19.000 -0.049 0.000 1.220 5 A HN 0.168 nan 8.150 nan 0.000 0.549 6 K N 1.165 121.577 120.400 0.019 0.000 3.041 6 K HA 0.238 4.558 4.320 0.000 0.000 0.243 6 K C -0.729 175.944 176.600 0.123 0.000 1.167 6 K CA 0.091 56.404 56.287 0.043 0.000 1.235 6 K CB -0.394 32.121 32.500 0.025 0.000 1.205 6 K HN 0.640 nan 8.250 nan 0.000 0.448 7 H N -1.377 117.681 119.070 -0.020 0.000 3.094 7 H HA 0.330 4.886 4.556 -0.000 0.000 0.335 7 H C -0.798 174.521 175.328 -0.014 0.000 1.254 7 H CA -0.046 55.993 56.048 -0.015 0.000 1.240 7 H CB 1.057 30.811 29.762 -0.013 0.000 1.936 7 H HN 0.237 nan 8.280 nan 0.000 0.536 8 A N 2.509 124.835 122.820 -0.823 0.000 6.422 8 A HA -0.306 4.014 4.320 0.000 0.000 0.454 8 A C 1.243 178.682 177.584 -0.243 0.000 1.936 8 A CA 1.603 53.295 52.037 -0.575 0.000 1.473 8 A CB -1.219 17.378 19.000 -0.672 0.000 1.249 8 A HN 1.011 nan 8.150 nan 0.000 0.562 9 D N -2.015 118.275 120.400 -0.183 0.000 2.183 9 D HA 0.145 4.785 4.640 0.000 0.000 0.205 9 D C 0.528 176.773 176.300 -0.091 0.000 0.962 9 D CA 1.238 55.171 54.000 -0.111 0.000 0.849 9 D CB 0.023 40.770 40.800 -0.089 0.000 0.978 9 D HN 0.551 nan 8.370 nan 0.000 0.488 10 V N 3.309 123.172 119.914 -0.084 0.000 2.408 10 V HA 0.274 4.394 4.120 0.000 0.000 0.267 10 V C -2.013 174.062 176.094 -0.031 0.000 1.047 10 V CA -1.294 60.978 62.300 -0.046 0.000 0.937 10 V CB 0.860 32.672 31.823 -0.018 0.000 0.999 10 V HN 0.188 nan 8.190 nan 0.000 0.472 11 P HA 0.358 nan 4.420 nan 0.000 0.276 11 P C -0.992 176.325 177.300 0.029 0.000 1.230 11 P CA -0.066 63.035 63.100 0.001 0.000 0.776 11 P CB 1.624 33.326 31.700 0.003 0.000 0.888 12 V N 3.076 123.011 119.914 0.035 0.000 2.851 12 V HA 0.275 4.395 4.120 0.000 0.000 0.307 12 V C 0.103 176.217 176.094 0.035 0.000 1.129 12 V CA -0.883 61.443 62.300 0.044 0.000 0.932 12 V CB 1.563 33.418 31.823 0.055 0.000 1.024 12 V HN 0.607 nan 8.190 nan 0.000 0.426 13 N N 2.575 121.297 118.700 0.037 0.000 2.725 13 N HA -0.178 4.562 4.740 0.000 0.000 0.251 13 N C 0.685 176.191 175.510 -0.006 0.000 1.031 13 N CA 0.648 53.715 53.050 0.029 0.000 0.720 13 N CB -0.654 37.845 38.487 0.019 0.000 0.930 13 N HN 0.701 nan 8.380 nan 0.000 0.543 14 L N -1.562 119.658 121.223 -0.004 0.000 2.217 14 L HA -0.049 4.291 4.340 0.000 0.000 0.211 14 L C 0.265 176.918 176.870 -0.362 0.000 1.107 14 L CA 1.281 56.038 54.840 -0.138 0.000 0.783 14 L CB -0.050 41.973 42.059 -0.060 0.000 0.919 14 L HN 0.235 nan 8.230 nan 0.000 0.442 15 Y N -1.072 119.241 120.300 0.021 0.000 2.442 15 Y HA 0.516 5.066 4.550 -0.000 0.000 0.344 15 Y C -0.050 175.867 175.900 0.028 0.000 0.976 15 Y CA -0.958 57.165 58.100 0.039 0.000 1.040 15 Y CB 1.456 39.963 38.460 0.078 0.000 1.228 15 Y HN -0.165 nan 8.280 nan 0.000 0.451 16 R N 2.522 123.116 120.500 0.157 0.000 2.892 16 R HA 0.392 4.732 4.340 0.000 0.000 0.265 16 R C -2.141 174.214 176.300 0.091 0.000 1.025 16 R CA -2.101 54.054 56.100 0.092 0.000 0.982 16 R CB 1.130 31.457 30.300 0.044 0.000 1.185 16 R HN 0.293 nan 8.270 nan 0.000 0.484 17 P HA -0.236 nan 4.420 nan 0.000 0.217 17 P C 0.540 177.861 177.300 0.035 0.000 1.148 17 P CA 1.401 64.524 63.100 0.038 0.000 0.834 17 P CB 0.069 31.782 31.700 0.021 0.000 0.783 18 N N -0.271 118.450 118.700 0.035 0.000 2.396 18 N HA -0.051 4.689 4.740 0.000 0.000 0.180 18 N C 0.402 175.937 175.510 0.042 0.000 1.028 18 N CA 1.161 54.228 53.050 0.030 0.000 0.893 18 N CB -0.140 38.360 38.487 0.022 0.000 0.967 18 N HN 0.010 nan 8.380 nan 0.000 0.440 19 A N 1.007 123.870 122.820 0.072 0.000 3.307 19 A HA 0.367 4.687 4.320 0.000 0.000 0.289 19 A C -2.765 174.931 177.584 0.187 0.000 1.138 19 A CA -1.025 51.073 52.037 0.103 0.000 0.860 19 A CB 0.904 19.963 19.000 0.098 0.000 1.318 19 A HN 0.092 nan 8.150 nan 0.000 0.551 20 P HA 0.263 nan 4.420 nan 0.000 0.273 20 P C -0.301 177.036 177.300 0.061 0.000 1.250 20 P CA -0.215 62.963 63.100 0.131 0.000 0.793 20 P CB 0.574 32.286 31.700 0.020 0.000 1.011 21 F N 1.577 121.307 119.950 -0.367 0.000 2.412 21 F HA 0.285 4.812 4.527 0.000 0.000 0.348 21 F C -0.009 175.599 175.800 -0.319 0.000 1.102 21 F CA -0.974 56.616 58.000 -0.683 0.000 1.196 21 F CB 0.075 38.268 39.000 -1.345 0.000 1.144 21 F HN 0.029 nan 8.300 nan 0.000 0.541 22 I N 6.628 126.507 120.570 -1.151 0.000 2.287 22 I HA 0.285 4.455 4.170 0.000 0.000 0.290 22 I C 0.718 176.091 176.117 -1.241 0.000 1.069 22 I CA -0.249 60.537 61.300 -0.857 0.000 1.237 22 I CB -0.182 37.555 38.000 -0.438 0.000 1.418 22 I HN 0.690 nan 8.210 nan 0.000 0.481 23 G N 5.877 114.149 108.800 -0.879 0.000 2.488 23 G HA2 0.529 4.489 3.960 0.000 0.000 0.318 23 G HA3 0.529 4.489 3.960 0.000 0.000 0.318 23 G C -0.423 174.419 174.900 -0.097 0.000 1.188 23 G CA -0.604 44.248 45.100 -0.414 0.000 0.944 23 G HN 0.453 nan 8.290 nan 0.000 0.495 24 K N -0.064 120.370 120.400 0.057 0.000 2.221 24 K HA 0.433 4.753 4.320 0.000 0.000 0.258 24 K C -0.648 176.027 176.600 0.124 0.000 0.944 24 K CA -0.656 55.673 56.287 0.071 0.000 0.823 24 K CB 2.545 35.063 32.500 0.030 0.000 1.113 24 K HN 0.221 nan 8.250 nan 0.000 0.431 25 V N 5.272 125.217 119.914 0.051 0.000 2.521 25 V HA 0.038 4.158 4.120 0.000 0.000 0.286 25 V C 1.378 177.400 176.094 -0.119 0.000 1.034 25 V CA 0.366 62.586 62.300 -0.133 0.000 1.045 25 V CB 0.578 32.279 31.823 -0.202 0.000 0.974 25 V HN 0.759 nan 8.190 nan 0.000 0.480 26 I N 2.966 123.443 120.570 -0.155 0.000 2.556 26 I HA 0.072 4.242 4.170 0.000 0.000 0.251 26 I C 0.920 176.972 176.117 -0.109 0.000 1.105 26 I CA 0.767 62.013 61.300 -0.089 0.000 1.436 26 I CB 0.413 38.383 38.000 -0.050 0.000 1.139 26 I HN 0.771 nan 8.210 nan 0.000 0.438 27 S N -0.286 115.313 115.700 -0.167 0.000 2.579 27 S HA 0.396 4.866 4.470 0.000 0.000 0.272 27 S C -0.802 173.676 174.600 -0.202 0.000 1.141 27 S CA -0.827 57.291 58.200 -0.137 0.000 0.843 27 S CB 2.227 65.389 63.200 -0.064 0.000 1.122 27 S HN 0.269 nan 8.310 nan 0.000 0.468 28 N N 0.441 119.049 118.700 -0.153 0.000 2.607 28 N HA 0.278 5.018 4.740 0.000 0.000 0.271 28 N C -1.664 173.787 175.510 -0.100 0.000 1.142 28 N CA -0.196 52.752 53.050 -0.169 0.000 0.810 28 N CB 1.102 39.470 38.487 -0.198 0.000 1.306 28 N HN 0.716 nan 8.380 nan 0.000 0.536 29 E N 2.969 123.140 120.200 -0.049 0.000 2.183 29 E HA 0.399 4.749 4.350 0.000 0.000 0.271 29 E C -2.494 174.089 176.600 -0.028 0.000 0.919 29 E CA -2.009 54.378 56.400 -0.022 0.000 0.781 29 E CB 2.266 31.978 29.700 0.021 0.000 1.140 29 E HN 0.389 nan 8.360 nan 0.000 0.402 30 P HA 0.076 nan 4.420 nan 0.000 0.275 30 P C -0.132 177.130 177.300 -0.062 0.000 1.227 30 P CA 0.014 63.079 63.100 -0.058 0.000 0.781 30 P CB 1.248 32.913 31.700 -0.057 0.000 0.906 31 L N 1.755 122.927 121.223 -0.085 0.000 2.537 31 L HA 0.153 4.493 4.340 0.000 0.000 0.224 31 L C 0.761 177.566 176.870 -0.108 0.000 1.065 31 L CA 0.120 54.877 54.840 -0.138 0.000 0.860 31 L CB 0.263 42.176 42.059 -0.242 0.000 1.086 31 L HN 0.094 nan 8.230 nan 0.000 0.482 32 V N 2.020 121.889 119.914 -0.075 0.000 2.455 32 V HA 0.098 4.218 4.120 0.000 0.000 0.273 32 V C 0.416 176.482 176.094 -0.047 0.000 1.045 32 V CA -0.347 61.919 62.300 -0.058 0.000 0.976 32 V CB 0.739 32.538 31.823 -0.039 0.000 0.993 32 V HN 0.167 nan 8.190 nan 0.000 0.475 33 K N 3.613 123.986 120.400 -0.045 0.000 2.107 33 K HA 0.275 4.595 4.320 0.000 0.000 0.251 33 K C 0.457 177.040 176.600 -0.027 0.000 1.012 33 K CA -0.551 55.716 56.287 -0.034 0.000 0.920 33 K CB 0.942 33.424 32.500 -0.031 0.000 1.033 33 K HN 0.876 nan 8.250 nan 0.000 0.478 34 E N -0.074 120.114 120.200 -0.020 0.000 2.502 34 E HA 0.003 4.354 4.350 0.000 0.000 0.261 34 E C 0.544 177.135 176.600 -0.016 0.000 0.974 34 E CA 0.391 56.782 56.400 -0.015 0.000 0.936 34 E CB 0.001 29.695 29.700 -0.011 0.000 0.926 34 E HN 0.802 nan 8.360 nan 0.000 0.459 35 G N 2.129 110.921 108.800 -0.013 0.000 2.194 35 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 35 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 35 G C 0.470 175.359 174.900 -0.019 0.000 0.987 35 G CA -0.208 44.884 45.100 -0.014 0.000 0.635 35 G HN 0.962 nan 8.290 nan 0.000 0.520 36 G N -0.632 108.155 108.800 -0.022 0.000 2.557 36 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 36 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 36 G C -0.150 174.743 174.900 -0.012 0.000 1.237 36 G CA -0.766 44.318 45.100 -0.027 0.000 0.978 36 G HN 0.614 nan 8.290 nan 0.000 0.498 37 I N 0.951 121.515 120.570 -0.010 0.000 2.339 37 I HA 0.540 4.710 4.170 0.000 0.000 0.290 37 I C 0.841 176.969 176.117 0.018 0.000 0.994 37 I CA 0.319 61.624 61.300 0.009 0.000 1.191 37 I CB 1.074 39.081 38.000 0.011 0.000 1.343 37 I HN 1.016 nan 8.210 nan 0.000 0.458 38 G N 6.350 115.170 108.800 0.033 0.000 2.725 38 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 38 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 38 G C -0.871 174.048 174.900 0.033 0.000 1.357 38 G CA -0.855 44.274 45.100 0.048 0.000 0.866 38 G HN 0.566 nan 8.290 nan 0.000 0.548 39 I N 0.023 120.617 120.570 0.041 0.000 2.447 39 I HA 0.519 4.689 4.170 0.000 0.000 0.287 39 I C -0.186 175.935 176.117 0.007 0.000 1.023 39 I CA -0.957 60.349 61.300 0.009 0.000 1.083 39 I CB 2.004 40.005 38.000 0.002 0.000 1.245 39 I HN 0.422 nan 8.210 nan 0.000 0.434 40 V N 5.870 125.774 119.914 -0.016 0.000 2.525 40 V HA 0.427 4.547 4.120 0.000 0.000 0.299 40 V C -0.541 175.526 176.094 -0.044 0.000 1.034 40 V CA -0.712 61.581 62.300 -0.011 0.000 0.863 40 V CB 1.837 33.661 31.823 0.002 0.000 0.999 40 V HN 0.581 nan 8.190 nan 0.000 0.423 41 Q N 1.892 121.662 119.800 -0.050 0.000 2.306 41 Q HA 0.470 4.810 4.340 0.000 0.000 0.265 41 Q C -0.976 175.011 176.000 -0.022 0.000 1.022 41 Q CA -0.755 55.010 55.803 -0.063 0.000 0.853 41 Q CB 2.702 31.363 28.738 -0.127 0.000 1.327 41 Q HN 0.857 nan 8.270 nan 0.000 0.449 42 H N 1.649 120.669 119.070 -0.084 0.000 2.597 42 H HA 0.489 5.045 4.556 -0.000 0.000 0.303 42 H C -0.903 174.359 175.328 -0.110 0.000 1.057 42 H CA -0.203 55.823 56.048 -0.036 0.000 1.261 42 H CB 0.054 29.841 29.762 0.042 0.000 1.397 42 H HN 0.432 nan 8.280 nan 0.000 0.461 43 I N 4.931 125.252 120.570 -0.415 0.000 2.378 43 I HA 0.275 4.445 4.170 0.000 0.000 0.291 43 I C -0.254 175.478 176.117 -0.642 0.000 0.992 43 I CA -0.738 60.257 61.300 -0.509 0.000 1.154 43 I CB 1.550 39.218 38.000 -0.553 0.000 1.315 43 I HN 0.443 nan 8.210 nan 0.000 0.448 44 K N 6.178 126.232 120.400 -0.576 0.000 2.244 44 K HA 0.629 4.949 4.320 0.000 0.000 0.260 44 K C -1.557 174.740 176.600 -0.504 0.000 0.951 44 K CA -0.431 55.627 56.287 -0.382 0.000 0.826 44 K CB 1.092 33.518 32.500 -0.124 0.000 1.108 44 K HN 0.325 nan 8.250 nan 0.000 0.433 45 F N 1.386 121.303 119.950 -0.055 0.000 2.522 45 F HA 0.239 4.766 4.527 -0.000 0.000 0.324 45 F C 0.332 176.152 175.800 0.033 0.000 1.077 45 F CA -0.966 57.022 58.000 -0.021 0.000 0.944 45 F CB 1.322 40.305 39.000 -0.028 0.000 1.175 45 F HN 0.430 nan 8.300 nan 0.000 0.468 46 D N 2.282 122.830 120.400 0.247 0.000 2.312 46 D HA 0.242 4.882 4.640 0.000 0.000 0.252 46 D C 0.312 176.786 176.300 0.289 0.000 1.150 46 D CA 0.193 54.312 54.000 0.199 0.000 0.870 46 D CB 1.086 41.971 40.800 0.142 0.000 1.153 46 D HN 0.537 nan 8.370 nan 0.000 0.457 47 L N 2.667 124.022 121.223 0.220 0.000 2.640 47 L HA 0.077 4.417 4.340 0.000 0.000 0.230 47 L C 1.013 177.927 176.870 0.073 0.000 1.123 47 L CA -0.052 54.871 54.840 0.138 0.000 0.900 47 L CB 0.024 42.086 42.059 0.004 0.000 1.146 47 L HN 0.418 nan 8.230 nan 0.000 0.484 48 T N -2.040 112.603 114.554 0.149 0.000 2.930 48 T HA 0.382 4.732 4.350 0.000 0.000 0.306 48 T C 1.238 176.051 174.700 0.189 0.000 1.045 48 T CA 0.399 62.568 62.100 0.116 0.000 1.134 48 T CB 1.476 70.401 68.868 0.095 0.000 0.961 48 T HN 0.398 nan 8.240 nan 0.000 0.545 49 G N 0.956 109.837 108.800 0.135 0.000 2.176 49 G HA2 0.179 4.139 3.960 0.000 0.000 0.232 49 G HA3 0.179 4.139 3.960 0.000 0.000 0.232 49 G C 0.293 175.335 174.900 0.237 0.000 0.986 49 G CA -0.114 45.097 45.100 0.185 0.000 0.643 49 G HN 1.547 nan 8.290 nan 0.000 0.522 50 G N -0.610 108.225 108.800 0.059 0.000 2.727 50 G HA2 0.612 4.572 3.960 0.000 0.000 0.289 50 G HA3 0.612 4.572 3.960 0.000 0.000 0.289 50 G C -0.056 174.769 174.900 -0.125 0.000 1.418 50 G CA 0.290 45.340 45.100 -0.083 0.000 0.818 50 G HN 0.799 nan 8.290 nan 0.000 0.486 51 N N 0.506 119.212 118.700 0.010 0.000 2.401 51 N HA 0.070 4.810 4.740 0.000 0.000 0.264 51 N C -0.035 175.496 175.510 0.035 0.000 1.238 51 N CA -0.463 52.590 53.050 0.004 0.000 0.889 51 N CB 0.783 39.272 38.487 0.003 0.000 1.196 51 N HN 0.323 nan 8.380 nan 0.000 0.511 52 L N 1.119 122.328 121.223 -0.024 0.000 2.500 52 L HA 0.250 4.590 4.340 0.000 0.000 0.272 52 L C -0.371 176.539 176.870 0.066 0.000 1.149 52 L CA 0.703 55.569 54.840 0.044 0.000 0.897 52 L CB 0.002 41.967 42.059 -0.156 0.000 1.178 52 L HN 0.162 nan 8.230 nan 0.000 0.473 53 K N 5.355 125.812 120.400 0.095 0.000 2.328 53 K HA 0.634 4.954 4.320 0.000 0.000 0.246 53 K C -1.490 175.192 176.600 0.137 0.000 0.955 53 K CA -0.525 55.786 56.287 0.039 0.000 0.817 53 K CB 2.509 34.982 32.500 -0.045 0.000 1.208 53 K HN 0.511 nan 8.250 nan 0.000 0.432 54 Y N -0.612 119.651 120.300 -0.062 0.000 2.689 54 Y HA 0.623 5.173 4.550 -0.000 0.000 0.333 54 Y C -1.146 174.699 175.900 -0.092 0.000 1.208 54 Y CA -1.499 56.563 58.100 -0.063 0.000 1.055 54 Y CB 0.699 39.126 38.460 -0.056 0.000 1.304 54 Y HN 0.511 nan 8.280 nan 0.000 0.455 55 I N -1.391 119.203 120.570 0.041 0.000 3.206 55 I HA 0.738 4.908 4.170 0.000 0.000 0.313 55 I C -0.979 175.166 176.117 0.046 0.000 1.103 55 I CA -1.559 59.699 61.300 -0.071 0.000 0.985 55 I CB 2.137 40.075 38.000 -0.103 0.000 1.240 55 I HN 0.576 nan 8.210 nan 0.000 0.464 56 E N 1.600 121.784 120.200 -0.027 0.000 2.414 56 E HA 0.406 4.756 4.350 0.000 0.000 0.263 56 E C 0.835 177.479 176.600 0.072 0.000 1.000 56 E CA 1.423 57.826 56.400 0.004 0.000 0.914 56 E CB 0.406 30.106 29.700 -0.001 0.000 0.948 56 E HN 0.990 nan 8.360 nan 0.000 0.444 57 G N 1.968 110.781 108.800 0.023 0.000 2.213 57 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 57 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 57 G C 0.265 175.193 174.900 0.047 0.000 0.991 57 G CA 0.040 45.188 45.100 0.081 0.000 0.629 57 G HN 0.451 nan 8.290 nan 0.000 0.517 58 Q N 0.168 119.989 119.800 0.034 0.000 2.308 58 Q HA 0.705 5.045 4.340 0.000 0.000 0.207 58 Q C -0.100 175.886 176.000 -0.022 0.000 1.035 58 Q CA 0.153 55.972 55.803 0.026 0.000 1.008 58 Q CB 1.143 29.914 28.738 0.054 0.000 1.168 58 Q HN 0.292 nan 8.270 nan 0.000 0.565 59 S N -0.128 115.555 115.700 -0.028 0.000 2.632 59 S HA 0.722 5.192 4.470 0.000 0.000 0.289 59 S C -0.738 173.825 174.600 -0.062 0.000 1.115 59 S CA -0.772 57.394 58.200 -0.057 0.000 0.889 59 S CB 1.194 64.359 63.200 -0.058 0.000 1.116 59 S HN 0.549 nan 8.310 nan 0.000 0.486 60 I N -1.558 118.972 120.570 -0.067 0.000 2.934 60 I HA 0.964 5.134 4.170 0.000 0.000 0.306 60 I C 0.002 176.109 176.117 -0.017 0.000 1.110 60 I CA -1.123 60.140 61.300 -0.061 0.000 1.019 60 I CB 1.796 39.717 38.000 -0.131 0.000 1.227 60 I HN 0.679 nan 8.210 nan 0.000 0.434 61 G N 3.869 112.662 108.800 -0.010 0.000 2.410 61 G HA2 0.704 4.664 3.960 0.000 0.000 0.330 61 G HA3 0.704 4.664 3.960 0.000 0.000 0.330 61 G C -0.840 174.075 174.900 0.026 0.000 1.142 61 G CA -0.603 44.509 45.100 0.019 0.000 0.902 61 G HN 0.440 nan 8.290 nan 0.000 0.491 62 I N 1.358 121.986 120.570 0.096 0.000 2.466 62 I HA 0.335 4.505 4.170 0.000 0.000 0.289 62 I C -0.428 175.737 176.117 0.080 0.000 1.026 62 I CA -0.726 60.616 61.300 0.071 0.000 1.078 62 I CB 1.798 39.871 38.000 0.121 0.000 1.249 62 I HN 0.318 nan 8.210 nan 0.000 0.429 63 I N 8.222 128.806 120.570 0.024 0.000 2.307 63 I HA 0.267 4.437 4.170 0.000 0.000 0.289 63 I C -2.029 174.044 176.117 -0.074 0.000 1.021 63 I CA -1.605 59.688 61.300 -0.013 0.000 1.224 63 I CB 1.373 39.356 38.000 -0.029 0.000 1.376 63 I HN 0.263 nan 8.210 nan 0.000 0.470 64 P HA 0.313 nan 4.420 nan 0.000 0.276 64 P C -2.625 174.444 177.300 -0.385 0.000 1.244 64 P CA -1.440 61.400 63.100 -0.434 0.000 0.801 64 P CB 0.387 31.917 31.700 -0.283 0.000 1.006 65 P HA 0.330 nan 4.420 nan 0.000 0.277 65 P C 0.279 177.462 177.300 -0.194 0.000 1.271 65 P CA 0.482 63.413 63.100 -0.281 0.000 0.795 65 P CB 0.184 31.729 31.700 -0.258 0.000 1.101 66 G N -1.528 107.201 108.800 -0.117 0.000 2.655 66 G HA2 0.127 4.087 3.960 0.000 0.000 0.680 66 G HA3 0.127 4.087 3.960 0.000 0.000 0.680 66 G C -0.772 174.093 174.900 -0.058 0.000 1.302 66 G CA -0.329 44.724 45.100 -0.078 0.000 0.872 66 G HN 0.735 nan 8.290 nan 0.000 0.540 67 V N -1.928 117.963 119.914 -0.039 0.000 2.864 67 V HA 0.876 4.996 4.120 0.000 0.000 0.314 67 V C 0.356 176.440 176.094 -0.018 0.000 1.073 67 V CA 0.036 62.319 62.300 -0.027 0.000 0.956 67 V CB 1.797 33.608 31.823 -0.021 0.000 1.023 67 V HN 1.445 nan 8.190 nan 0.000 0.435 68 D N 2.235 122.628 120.400 -0.011 0.000 2.398 68 D HA 0.153 4.793 4.640 0.000 0.000 0.264 68 D C 1.082 177.381 176.300 -0.001 0.000 1.263 68 D CA -0.040 53.959 54.000 -0.002 0.000 1.037 68 D CB 0.451 41.253 40.800 0.003 0.000 1.101 68 D HN 0.794 nan 8.370 nan 0.000 0.551 69 K N -1.018 119.384 120.400 0.005 0.000 2.360 69 K HA -0.074 4.246 4.320 0.000 0.000 0.201 69 K C 0.571 177.172 176.600 0.002 0.000 1.046 69 K CA 0.910 57.200 56.287 0.004 0.000 0.945 69 K CB -0.354 32.151 32.500 0.008 0.000 0.750 69 K HN 0.193 nan 8.250 nan 0.000 0.464 70 N N 0.488 119.189 118.700 0.002 0.000 2.336 70 N HA 0.045 4.785 4.740 0.000 0.000 0.189 70 N C 0.755 176.263 175.510 -0.002 0.000 1.113 70 N CA 0.882 53.932 53.050 0.000 0.000 0.858 70 N CB 1.112 39.600 38.487 0.001 0.000 0.970 70 N HN 0.540 nan 8.380 nan 0.000 0.471 71 G N 0.999 109.796 108.800 -0.004 0.000 2.157 71 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 71 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 71 G C -0.045 174.850 174.900 -0.009 0.000 0.979 71 G CA -0.065 45.031 45.100 -0.007 0.000 0.650 71 G HN 0.174 nan 8.290 nan 0.000 0.529 72 K N 0.667 121.063 120.400 -0.008 0.000 2.144 72 K HA 0.436 4.756 4.320 0.000 0.000 0.270 72 K C -2.522 174.070 176.600 -0.014 0.000 1.005 72 K CA -1.955 54.327 56.287 -0.009 0.000 0.932 72 K CB 1.163 33.660 32.500 -0.006 0.000 1.021 72 K HN 0.013 nan 8.250 nan 0.000 0.462 73 P HA -0.036 nan 4.420 nan 0.000 0.266 73 P C -0.337 176.948 177.300 -0.024 0.000 1.195 73 P CA 0.246 63.332 63.100 -0.024 0.000 0.768 73 P CB 0.465 32.151 31.700 -0.023 0.000 0.838 74 E N 2.773 122.952 120.200 -0.035 0.000 2.360 74 E HA 0.072 4.422 4.350 0.000 0.000 0.269 74 E C 0.120 176.705 176.600 -0.026 0.000 1.022 74 E CA 0.200 56.582 56.400 -0.031 0.000 0.887 74 E CB 0.589 30.261 29.700 -0.048 0.000 0.990 74 E HN 0.330 nan 8.360 nan 0.000 0.426 75 K N 1.350 121.742 120.400 -0.013 0.000 2.090 75 K HA 0.253 4.573 4.320 0.000 0.000 0.250 75 K C 0.242 176.839 176.600 -0.004 0.000 1.004 75 K CA -0.801 55.481 56.287 -0.009 0.000 0.919 75 K CB 0.483 32.979 32.500 -0.007 0.000 1.045 75 K HN 0.264 nan 8.250 nan 0.000 0.471 76 L N -0.637 120.585 121.223 -0.003 0.000 2.467 76 L HA 0.358 4.698 4.340 0.000 0.000 0.270 76 L C -0.355 176.513 176.870 -0.005 0.000 1.205 76 L CA -0.021 54.824 54.840 0.008 0.000 0.828 76 L CB 0.278 42.340 42.059 0.005 0.000 1.101 76 L HN 0.316 nan 8.230 nan 0.000 0.479 77 R N 2.314 122.823 120.500 0.014 0.000 2.637 77 R HA 0.720 5.060 4.340 0.000 0.000 0.291 77 R C -1.016 175.152 176.300 -0.220 0.000 0.963 77 R CA -0.561 55.479 56.100 -0.101 0.000 0.901 77 R CB 1.594 31.869 30.300 -0.040 0.000 1.160 77 R HN 0.734 nan 8.270 nan 0.000 0.457 78 L N 3.392 124.376 121.223 -0.397 0.000 2.334 78 L HA 0.488 4.828 4.340 0.000 0.000 0.277 78 L C -0.831 175.586 176.870 -0.756 0.000 1.075 78 L CA -0.476 54.135 54.840 -0.381 0.000 0.804 78 L CB 0.632 42.541 42.059 -0.251 0.000 1.174 78 L HN 0.530 nan 8.230 nan 0.000 0.438 79 Y N 0.054 120.261 120.300 -0.155 0.000 2.421 79 Y HA 0.246 4.796 4.550 0.000 0.000 0.339 79 Y C 0.209 176.016 175.900 -0.155 0.000 0.996 79 Y CA -0.779 57.218 58.100 -0.171 0.000 1.046 79 Y CB 2.097 40.488 38.460 -0.115 0.000 1.226 79 Y HN 0.454 nan 8.280 nan 0.000 0.445 80 S N 3.620 119.298 115.700 -0.038 0.000 2.549 80 S HA 0.268 4.738 4.470 0.000 0.000 0.286 80 S C 0.157 174.720 174.600 -0.062 0.000 1.314 80 S CA -0.424 57.745 58.200 -0.051 0.000 1.062 80 S CB 0.059 63.237 63.200 -0.037 0.000 0.865 80 S HN 0.424 nan 8.310 nan 0.000 0.498 81 I N 2.260 122.760 120.570 -0.116 0.000 2.618 81 I HA 0.077 4.247 4.170 0.000 0.000 0.284 81 I C 1.122 177.135 176.117 -0.173 0.000 1.146 81 I CA -0.109 61.084 61.300 -0.178 0.000 1.425 81 I CB 0.706 38.550 38.000 -0.261 0.000 1.383 81 I HN 0.804 nan 8.210 nan 0.000 0.562 82 A N 4.678 127.396 122.820 -0.170 0.000 2.348 82 A HA 0.182 4.502 4.320 0.000 0.000 0.224 82 A C 0.743 178.175 177.584 -0.254 0.000 1.227 82 A CA 0.067 51.979 52.037 -0.209 0.000 0.885 82 A CB -0.109 18.822 19.000 -0.115 0.000 0.933 82 A HN 0.712 nan 8.150 nan 0.000 0.506 83 S N -0.479 115.135 115.700 -0.144 0.000 2.607 83 S HA 0.594 5.064 4.470 0.000 0.000 0.303 83 S C 0.234 174.862 174.600 0.046 0.000 1.086 83 S CA 0.091 58.258 58.200 -0.055 0.000 0.995 83 S CB 1.036 64.282 63.200 0.076 0.000 1.084 83 S HN 0.540 nan 8.310 nan 0.000 0.507 84 T N -1.099 113.477 114.554 0.037 0.000 2.726 84 T HA 0.221 4.571 4.350 0.000 0.000 0.294 84 T C 1.505 176.178 174.700 -0.045 0.000 1.013 84 T CA -0.358 61.739 62.100 -0.003 0.000 0.996 84 T CB 0.168 69.039 68.868 0.005 0.000 1.016 84 T HN 0.901 nan 8.240 nan 0.000 0.529 85 R N 0.108 120.385 120.500 -0.371 0.000 2.159 85 R HA -0.155 4.185 4.340 0.000 0.000 0.237 85 R C 1.500 177.415 176.300 -0.643 0.000 1.131 85 R CA 1.571 57.175 56.100 -0.826 0.000 0.982 85 R CB -0.787 29.057 30.300 -0.761 0.000 0.868 85 R HN 0.723 nan 8.270 nan 0.000 0.453 86 H N 0.493 119.466 119.070 -0.161 0.000 2.548 86 H HA 0.241 4.797 4.556 0.000 0.000 0.265 86 H C 1.093 176.432 175.328 0.019 0.000 0.969 86 H CA 0.815 56.822 56.048 -0.069 0.000 1.155 86 H CB 0.169 29.915 29.762 -0.028 0.000 1.394 86 H HN 0.528 nan 8.280 nan 0.000 0.570 87 G N 1.163 110.066 108.800 0.171 0.000 2.781 87 G HA2 -0.243 3.717 3.960 0.000 0.000 0.683 87 G HA3 -0.243 3.717 3.960 0.000 0.000 0.683 87 G C 0.195 175.209 174.900 0.189 0.000 1.390 87 G CA -0.077 45.145 45.100 0.204 0.000 0.850 87 G HN 0.203 nan 8.290 nan 0.000 0.557 88 D N 0.065 120.575 120.400 0.184 0.000 2.182 88 D HA -0.048 4.592 4.640 0.000 0.000 0.201 88 D C 1.707 178.103 176.300 0.161 0.000 0.986 88 D CA 1.638 55.759 54.000 0.202 0.000 0.847 88 D CB 0.026 40.958 40.800 0.220 0.000 0.942 88 D HN 0.534 nan 8.370 nan 0.000 0.467 89 D N 0.001 120.476 120.400 0.126 0.000 2.328 89 D HA 0.017 4.657 4.640 0.000 0.000 0.221 89 D C 0.498 176.840 176.300 0.071 0.000 1.072 89 D CA 0.005 54.057 54.000 0.087 0.000 0.850 89 D CB 1.101 41.944 40.800 0.071 0.000 0.922 89 D HN -0.109 nan 8.370 nan 0.000 0.516 90 V N 2.332 122.304 119.914 0.097 0.000 5.616 90 V HA -0.265 3.855 4.120 0.000 0.000 0.301 90 V C 0.512 176.616 176.094 0.016 0.000 0.564 90 V CA 1.475 63.815 62.300 0.066 0.000 0.653 90 V CB -1.863 29.965 31.823 0.008 0.000 0.372 90 V HN 0.370 nan 8.190 nan 0.000 1.029 91 D N -1.884 118.550 120.400 0.055 0.000 2.500 91 D HA 0.151 4.792 4.640 0.000 0.000 0.217 91 D C 0.455 176.786 176.300 0.052 0.000 1.159 91 D CA 0.344 54.365 54.000 0.035 0.000 0.828 91 D CB 0.142 40.965 40.800 0.038 0.000 1.039 91 D HN 0.529 nan 8.370 nan 0.000 0.512 92 D N 0.627 121.080 120.400 0.088 0.000 2.837 92 D HA -0.183 4.457 4.640 0.000 0.000 0.230 92 D C 0.498 176.835 176.300 0.061 0.000 1.152 92 D CA 0.682 54.729 54.000 0.078 0.000 0.736 92 D CB -0.826 40.017 40.800 0.071 0.000 1.084 92 D HN 0.487 nan 8.370 nan 0.000 0.429 93 K N -0.708 119.740 120.400 0.081 0.000 2.440 93 K HA 0.077 4.397 4.320 0.000 0.000 0.207 93 K C 0.986 177.654 176.600 0.113 0.000 1.112 93 K CA 0.537 56.873 56.287 0.082 0.000 1.036 93 K CB 1.275 33.817 32.500 0.070 0.000 0.935 93 K HN 0.345 nan 8.250 nan 0.000 0.564 94 T N -2.046 112.596 114.554 0.146 0.000 2.831 94 T HA 0.675 5.025 4.350 0.000 0.000 0.287 94 T C -0.967 173.870 174.700 0.228 0.000 1.070 94 T CA -0.790 61.412 62.100 0.170 0.000 1.010 94 T CB 1.905 70.854 68.868 0.135 0.000 1.264 94 T HN 0.038 nan 8.240 nan 0.000 0.532 95 I N 0.115 120.793 120.570 0.180 0.000 2.752 95 I HA 0.624 4.794 4.170 0.000 0.000 0.295 95 I C -1.350 174.821 176.117 0.091 0.000 1.219 95 I CA -0.450 60.896 61.300 0.077 0.000 1.030 95 I CB 2.252 40.161 38.000 -0.150 0.000 1.259 95 I HN 0.858 nan 8.210 nan 0.000 0.423 96 S N 6.294 121.980 115.700 -0.023 0.000 2.568 96 S HA 0.763 5.233 4.470 0.000 0.000 0.293 96 S C -1.003 173.499 174.600 -0.163 0.000 1.089 96 S CA -0.639 57.478 58.200 -0.138 0.000 0.945 96 S CB 2.062 65.101 63.200 -0.268 0.000 1.077 96 S HN 0.427 nan 8.310 nan 0.000 0.485 97 L N 0.871 121.967 121.223 -0.211 0.000 2.350 97 L HA 0.650 4.990 4.340 0.000 0.000 0.260 97 L C -0.947 175.822 176.870 -0.168 0.000 1.015 97 L CA -0.797 53.966 54.840 -0.128 0.000 0.821 97 L CB 2.023 44.057 42.059 -0.041 0.000 1.370 97 L HN 0.726 nan 8.230 nan 0.000 0.416 98 C N 2.929 122.216 119.300 -0.023 0.000 2.335 98 C HA 0.715 5.175 4.460 0.000 0.000 0.318 98 C C -0.457 174.573 174.990 0.067 0.000 1.150 98 C CA -0.336 58.730 59.018 0.078 0.000 1.466 98 C CB -0.078 27.784 27.740 0.203 0.000 2.024 98 C HN 0.485 nan 8.230 nan 0.000 0.429 99 V N 7.008 126.924 119.914 0.004 0.000 2.409 99 V HA 0.534 4.654 4.120 0.000 0.000 0.291 99 V C 0.150 176.273 176.094 0.048 0.000 1.020 99 V CA -0.513 61.794 62.300 0.011 0.000 0.848 99 V CB 1.453 33.178 31.823 -0.163 0.000 0.990 99 V HN 0.819 nan 8.190 nan 0.000 0.430 100 R N 3.417 123.990 120.500 0.123 0.000 2.349 100 R HA 0.387 4.727 4.340 0.000 0.000 0.299 100 R C -0.002 176.379 176.300 0.136 0.000 1.027 100 R CA -0.497 55.674 56.100 0.118 0.000 0.958 100 R CB 1.061 31.451 30.300 0.150 0.000 1.047 100 R HN 0.836 nan 8.270 nan 0.000 0.468 101 Q N 4.278 124.149 119.800 0.119 0.000 2.293 101 Q HA 0.092 4.432 4.340 0.000 0.000 0.263 101 Q C -0.983 175.136 176.000 0.199 0.000 1.002 101 Q CA -0.456 55.447 55.803 0.167 0.000 0.910 101 Q CB 0.870 29.716 28.738 0.180 0.000 1.185 101 Q HN 0.493 nan 8.270 nan 0.000 0.401 102 L N 4.999 126.357 121.223 0.225 0.000 2.319 102 L HA 0.284 4.624 4.340 0.000 0.000 0.280 102 L C -1.004 176.013 176.870 0.246 0.000 1.099 102 L CA 0.545 55.524 54.840 0.231 0.000 0.828 102 L CB 0.753 42.955 42.059 0.238 0.000 1.150 102 L HN 0.785 nan 8.230 nan 0.000 0.442 103 E N 4.365 124.690 120.200 0.207 0.000 2.335 103 E HA 0.578 4.928 4.350 0.000 0.000 0.280 103 E C -1.646 175.013 176.600 0.098 0.000 0.918 103 E CA -0.802 55.614 56.400 0.027 0.000 0.765 103 E CB 1.360 31.029 29.700 -0.052 0.000 1.218 103 E HN 0.551 nan 8.360 nan 0.000 0.425 104 Y N 0.162 120.353 120.300 -0.182 0.000 3.059 104 Y HA 0.472 5.022 4.550 0.000 0.000 0.301 104 Y C -0.396 175.405 175.900 -0.165 0.000 1.677 104 Y CA -1.498 56.527 58.100 -0.126 0.000 1.079 104 Y CB 0.135 38.556 38.460 -0.065 0.000 1.534 104 Y HN 0.639 nan 8.280 nan 0.000 0.473 105 K N 0.566 121.082 120.400 0.193 0.000 2.339 105 K HA -0.016 4.304 4.320 0.000 0.000 0.260 105 K C 0.015 176.588 176.600 -0.046 0.000 0.989 105 K CA 0.553 56.902 56.287 0.102 0.000 0.888 105 K CB 0.271 32.890 32.500 0.198 0.000 0.983 105 K HN 0.898 nan 8.250 nan 0.000 0.515 106 H N -0.120 118.964 119.070 0.023 0.000 2.415 106 H HA 0.019 4.575 4.556 -0.000 0.000 0.297 106 H C -1.086 174.257 175.328 0.026 0.000 1.048 106 H CA 0.328 56.378 56.048 0.004 0.000 1.365 106 H CB -0.630 29.132 29.762 -0.001 0.000 1.421 106 H HN 0.575 nan 8.280 nan 0.000 0.533 107 P HA 0.071 nan 4.420 nan 0.000 0.238 107 P C -0.274 177.086 177.300 0.101 0.000 1.714 107 P CA 0.779 63.943 63.100 0.106 0.000 0.908 107 P CB -0.204 31.546 31.700 0.083 0.000 1.893 108 E N -0.147 120.113 120.200 0.099 0.000 3.152 108 E HA 0.068 4.418 4.350 0.000 0.000 0.320 108 E C -0.829 175.796 176.600 0.042 0.000 1.108 108 E CA -0.230 56.235 56.400 0.108 0.000 1.032 108 E CB 0.360 30.212 29.700 0.252 0.000 1.351 108 E HN 0.017 nan 8.360 nan 0.000 0.391 109 S N 0.089 115.809 115.700 0.033 0.000 4.616 109 S HA -0.078 4.392 4.470 0.000 0.000 0.727 109 S C 0.880 175.463 174.600 -0.027 0.000 1.134 109 S CA 1.533 59.740 58.200 0.012 0.000 1.201 109 S CB -0.216 62.993 63.200 0.015 0.000 2.276 109 S HN 0.966 nan 8.310 nan 0.000 0.320 110 G N 2.147 110.937 108.800 -0.018 0.000 2.731 110 G HA2 0.351 4.311 3.960 0.000 0.000 0.218 110 G HA3 0.351 4.311 3.960 0.000 0.000 0.218 110 G C -0.206 174.653 174.900 -0.068 0.000 1.349 110 G CA 0.955 46.028 45.100 -0.046 0.000 1.225 110 G HN 1.547 nan 8.290 nan 0.000 0.526 111 E N -2.045 118.024 120.200 -0.218 0.000 4.124 111 E HA 0.818 5.168 4.350 0.000 0.000 0.177 111 E C 1.160 177.369 176.600 -0.651 0.000 1.238 111 E CA 1.234 57.351 56.400 -0.471 0.000 0.753 111 E CB -0.765 28.821 29.700 -0.191 0.000 2.870 111 E HN 2.337 nan 8.360 nan 0.000 0.580 112 T N 1.364 115.628 114.554 -0.484 0.000 2.749 112 T HA 0.568 4.918 4.350 0.000 0.000 0.295 112 T C -0.040 174.252 174.700 -0.681 0.000 0.936 112 T CA -0.145 61.618 62.100 -0.560 0.000 1.060 112 T CB -0.043 68.546 68.868 -0.463 0.000 0.904 112 T HN 0.631 nan 8.240 nan 0.000 0.500 113 V N 4.099 123.513 119.914 -0.833 0.000 2.427 113 V HA 0.422 4.542 4.120 0.000 0.000 0.286 113 V C -0.898 174.708 176.094 -0.812 0.000 1.034 113 V CA -0.828 60.982 62.300 -0.817 0.000 0.893 113 V CB 0.582 31.740 31.823 -1.108 0.000 0.982 113 V HN 0.796 nan 8.190 nan 0.000 0.452 114 Y N 2.014 122.189 120.300 -0.208 0.000 2.341 114 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 114 Y C 1.016 176.920 175.900 0.006 0.000 1.014 114 Y CA -0.503 57.556 58.100 -0.069 0.000 1.111 114 Y CB 1.514 39.949 38.460 -0.042 0.000 1.194 114 Y HN 0.758 nan 8.280 nan 0.000 0.462 115 G N 1.755 110.695 108.800 0.235 0.000 2.380 115 G HA2 0.249 4.209 3.960 0.000 0.000 0.242 115 G HA3 0.249 4.209 3.960 0.000 0.000 0.242 115 G C 0.754 175.774 174.900 0.200 0.000 1.298 115 G CA -0.430 44.803 45.100 0.222 0.000 0.878 115 G HN 0.644 nan 8.290 nan 0.000 0.542 116 V N 2.257 122.266 119.914 0.159 0.000 2.223 116 V HA -0.237 3.883 4.120 0.000 0.000 0.244 116 V C 2.921 179.119 176.094 0.173 0.000 1.045 116 V CA 2.173 64.551 62.300 0.130 0.000 1.000 116 V CB -0.906 30.963 31.823 0.077 0.000 0.635 116 V HN 0.883 nan 8.190 nan 0.000 0.445 117 C N 0.712 120.128 119.300 0.194 0.000 2.440 117 C HA -0.099 4.361 4.460 0.000 0.000 0.278 117 C C 3.386 178.557 174.990 0.301 0.000 1.295 117 C CA 1.314 60.497 59.018 0.276 0.000 1.738 117 C CB -1.048 26.870 27.740 0.297 0.000 1.987 117 C HN 0.797 nan 8.230 nan 0.000 0.492 118 S N -0.522 115.342 115.700 0.273 0.000 2.383 118 S HA -0.151 4.319 4.470 0.000 0.000 0.227 118 S C 1.639 176.349 174.600 0.183 0.000 1.026 118 S CA 2.165 60.493 58.200 0.214 0.000 0.981 118 S CB -0.989 62.357 63.200 0.243 0.000 0.818 118 S HN 0.654 nan 8.310 nan 0.000 0.472 119 T N 1.029 115.719 114.554 0.227 0.000 2.812 119 T HA -0.022 4.328 4.350 0.000 0.000 0.264 119 T C 1.444 176.309 174.700 0.275 0.000 1.042 119 T CA 1.365 63.615 62.100 0.251 0.000 1.140 119 T CB -0.593 68.365 68.868 0.151 0.000 0.870 119 T HN 0.597 nan 8.240 nan 0.000 0.445 120 Y N 1.960 122.318 120.300 0.096 0.000 2.097 120 Y HA -0.087 4.463 4.550 -0.000 0.000 0.282 120 Y C 1.943 177.875 175.900 0.053 0.000 1.152 120 Y CA 1.122 59.260 58.100 0.063 0.000 1.136 120 Y CB -0.696 37.789 38.460 0.042 0.000 0.975 120 Y HN 0.113 nan 8.280 nan 0.000 0.498 121 L N -0.153 120.967 121.223 -0.172 0.000 2.027 121 L HA -0.200 4.140 4.340 0.000 0.000 0.206 121 L C 2.619 179.344 176.870 -0.241 0.000 1.074 121 L CA 2.017 56.664 54.840 -0.322 0.000 0.745 121 L CB -1.036 40.883 42.059 -0.234 0.000 0.898 121 L HN 0.433 nan 8.230 nan 0.000 0.433 122 T N -4.479 109.988 114.554 -0.144 0.000 2.962 122 T HA -0.193 4.157 4.350 0.000 0.000 0.270 122 T C 1.241 175.689 174.700 -0.419 0.000 1.088 122 T CA 1.210 63.165 62.100 -0.241 0.000 1.127 122 T CB -0.418 68.325 68.868 -0.208 0.000 0.883 122 T HN 0.397 nan 8.240 nan 0.000 0.493 123 H N -0.468 118.526 119.070 -0.128 0.000 2.594 123 H HA 0.516 5.072 4.556 0.000 0.000 0.279 123 H C 0.363 175.606 175.328 -0.142 0.000 1.042 123 H CA -0.752 55.228 56.048 -0.114 0.000 1.177 123 H CB 0.098 29.809 29.762 -0.085 0.000 1.524 123 H HN 0.364 nan 8.280 nan 0.000 0.537 124 I N 2.136 122.608 120.570 -0.164 0.000 2.648 124 I HA -0.033 4.137 4.170 0.000 0.000 0.284 124 I C -0.045 175.982 176.117 -0.150 0.000 1.153 124 I CA 0.029 61.206 61.300 -0.205 0.000 1.426 124 I CB 0.558 38.332 38.000 -0.377 0.000 1.381 124 I HN 0.285 nan 8.210 nan 0.000 0.571 125 E N 7.980 128.120 120.200 -0.101 0.000 2.313 125 E HA 0.308 4.658 4.350 0.000 0.000 0.272 125 E C -2.333 174.214 176.600 -0.089 0.000 1.038 125 E CA -1.735 54.617 56.400 -0.080 0.000 0.863 125 E CB 0.421 30.095 29.700 -0.044 0.000 1.060 125 E HN 0.414 nan 8.360 nan 0.000 0.402 126 P HA 0.003 nan 4.420 nan 0.000 0.268 126 P C 0.565 177.834 177.300 -0.052 0.000 1.205 126 P CA 0.837 63.888 63.100 -0.082 0.000 0.771 126 P CB 0.607 32.267 31.700 -0.068 0.000 0.858 127 G N 1.176 109.951 108.800 -0.042 0.000 2.234 127 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 127 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 127 G C 0.393 175.285 174.900 -0.014 0.000 0.997 127 G CA -0.059 45.028 45.100 -0.022 0.000 0.623 127 G HN 0.575 nan 8.290 nan 0.000 0.514 128 S N 1.354 117.043 115.700 -0.018 0.000 2.572 128 S HA 0.441 4.911 4.470 0.000 0.000 0.279 128 S C 0.253 174.864 174.600 0.017 0.000 1.341 128 S CA -0.092 58.109 58.200 0.001 0.000 1.043 128 S CB 1.237 64.434 63.200 -0.005 0.000 0.887 128 S HN 0.480 nan 8.310 nan 0.000 0.516 129 E N 1.116 121.326 120.200 0.018 0.000 2.266 129 E HA 0.479 4.829 4.350 0.000 0.000 0.277 129 E C -1.006 175.612 176.600 0.030 0.000 1.018 129 E CA -0.537 55.858 56.400 -0.008 0.000 0.840 129 E CB 1.222 30.896 29.700 -0.044 0.000 1.082 129 E HN 0.241 nan 8.360 nan 0.000 0.395 130 V N 2.903 122.810 119.914 -0.012 0.000 2.789 130 V HA 0.240 4.360 4.120 0.000 0.000 0.311 130 V C -0.504 175.511 176.094 -0.132 0.000 1.073 130 V CA -1.044 61.262 62.300 0.011 0.000 0.921 130 V CB 2.048 33.897 31.823 0.043 0.000 1.009 130 V HN 0.573 nan 8.190 nan 0.000 0.426 131 K N 4.257 124.605 120.400 -0.087 0.000 2.284 131 K HA 0.611 4.931 4.320 0.000 0.000 0.287 131 K C -0.978 175.545 176.600 -0.128 0.000 1.081 131 K CA 0.015 56.227 56.287 -0.123 0.000 0.910 131 K CB 0.778 33.236 32.500 -0.071 0.000 1.088 131 K HN 0.490 nan 8.250 nan 0.000 0.478 132 I N 2.441 122.914 120.570 -0.162 0.000 2.474 132 I HA 0.254 4.424 4.170 0.000 0.000 0.294 132 I C 0.288 176.384 176.117 -0.036 0.000 1.005 132 I CA -0.614 60.606 61.300 -0.133 0.000 1.113 132 I CB 2.115 40.017 38.000 -0.163 0.000 1.289 132 I HN 0.621 nan 8.210 nan 0.000 0.436 133 T N 1.433 115.988 114.554 0.001 0.000 2.916 133 T HA 0.949 5.299 4.350 0.000 0.000 0.292 133 T C -0.079 174.661 174.700 0.067 0.000 1.064 133 T CA -0.252 61.897 62.100 0.081 0.000 1.011 133 T CB 2.169 71.076 68.868 0.066 0.000 1.152 133 T HN 1.179 nan 8.240 nan 0.000 0.510 134 G N 1.146 110.012 108.800 0.111 0.000 2.306 134 G HA2 0.217 4.177 3.960 0.000 0.000 0.262 134 G HA3 0.217 4.177 3.960 0.000 0.000 0.262 134 G C -3.271 171.692 174.900 0.106 0.000 1.263 134 G CA -0.397 44.747 45.100 0.073 0.000 1.088 134 G HN 0.830 nan 8.290 nan 0.000 0.489 135 P HA 0.577 nan 4.420 nan 0.000 0.278 135 P C -0.134 177.189 177.300 0.038 0.000 1.266 135 P CA 0.184 63.310 63.100 0.043 0.000 0.807 135 P CB 1.661 33.403 31.700 0.070 0.000 1.094 136 V N -4.893 115.035 119.914 0.023 0.000 3.078 136 V HA 0.959 5.079 4.120 0.000 0.000 0.311 136 V C -0.355 175.756 176.094 0.028 0.000 1.138 136 V CA -0.438 61.877 62.300 0.025 0.000 1.007 136 V CB 1.082 32.912 31.823 0.013 0.000 1.045 136 V HN 1.044 nan 8.190 nan 0.000 0.432 137 G N 1.856 110.679 108.800 0.038 0.000 3.069 137 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 137 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 137 G C -0.623 174.315 174.900 0.064 0.000 1.161 137 G CA -0.086 45.045 45.100 0.051 0.000 0.804 137 G HN 1.088 nan 8.290 nan 0.000 0.608 138 K N 0.429 120.876 120.400 0.077 0.000 2.520 138 K HA 0.155 4.475 4.320 0.000 0.000 0.206 138 K C 1.396 178.071 176.600 0.126 0.000 1.122 138 K CA 0.329 56.669 56.287 0.087 0.000 1.045 138 K CB 1.109 33.654 32.500 0.075 0.000 0.932 138 K HN 0.463 nan 8.250 nan 0.000 0.571 139 E N 0.609 120.893 120.200 0.141 0.000 2.318 139 E HA 0.052 4.402 4.350 0.000 0.000 0.193 139 E C 0.966 177.757 176.600 0.318 0.000 0.998 139 E CA 0.902 57.419 56.400 0.195 0.000 0.859 139 E CB 0.426 30.212 29.700 0.144 0.000 0.812 139 E HN -0.001 nan 8.360 nan 0.000 0.492 140 M N 1.328 121.084 119.600 0.260 0.000 2.778 140 M HA 0.276 4.756 4.480 0.000 0.000 0.359 140 M C -0.643 175.789 176.300 0.219 0.000 1.216 140 M CA -0.155 55.334 55.300 0.315 0.000 0.935 140 M CB 0.173 32.953 32.600 0.300 0.000 1.330 140 M HN 0.020 nan 8.290 nan 0.000 0.516 141 L N 1.019 122.324 121.223 0.138 0.000 2.397 141 L HA 0.317 4.657 4.340 0.000 0.000 0.271 141 L C 0.054 176.837 176.870 -0.145 0.000 1.148 141 L CA -0.672 54.178 54.840 0.017 0.000 0.825 141 L CB 0.592 42.672 42.059 0.035 0.000 1.117 141 L HN 0.133 nan 8.230 nan 0.000 0.456 142 L N 5.608 126.652 121.223 -0.298 0.000 2.326 142 L HA 0.464 4.804 4.340 0.000 0.000 0.278 142 L C -1.981 174.691 176.870 -0.330 0.000 1.092 142 L CA -1.337 53.211 54.840 -0.486 0.000 0.810 142 L CB 0.625 42.305 42.059 -0.632 0.000 1.153 142 L HN 0.347 nan 8.230 nan 0.000 0.439 143 P HA 0.151 nan 4.420 nan 0.000 0.275 143 P C -0.712 176.506 177.300 -0.136 0.000 1.228 143 P CA -0.267 62.694 63.100 -0.231 0.000 0.786 143 P CB 0.651 32.143 31.700 -0.346 0.000 0.927 144 D N -0.882 119.476 120.400 -0.070 0.000 2.371 144 D HA -0.104 4.536 4.640 0.000 0.000 0.221 144 D C 0.332 176.750 176.300 0.197 0.000 0.986 144 D CA 0.375 54.371 54.000 -0.007 0.000 0.899 144 D CB -0.620 40.173 40.800 -0.011 0.000 0.902 144 D HN 0.221 nan 8.370 nan 0.000 0.530 145 D N 0.805 121.301 120.400 0.161 0.000 2.349 145 D HA 0.041 4.681 4.640 0.000 0.000 0.266 145 D C -1.561 174.888 176.300 0.247 0.000 1.293 145 D CA -2.014 52.089 54.000 0.171 0.000 0.926 145 D CB 1.309 42.187 40.800 0.129 0.000 1.090 145 D HN -0.041 nan 8.370 nan 0.000 0.502 146 P HA -0.054 nan 4.420 nan 0.000 0.225 146 P C 0.192 177.395 177.300 -0.162 0.000 1.148 146 P CA 0.824 63.891 63.100 -0.056 0.000 0.779 146 P CB 0.273 31.873 31.700 -0.168 0.000 0.780 147 E N -0.873 119.292 120.200 -0.057 0.000 2.465 147 E HA 0.263 4.613 4.350 0.000 0.000 0.195 147 E C 0.466 177.079 176.600 0.022 0.000 1.028 147 E CA -0.487 55.857 56.400 -0.093 0.000 0.899 147 E CB 0.120 29.796 29.700 -0.040 0.000 1.032 147 E HN 0.148 nan 8.360 nan 0.000 0.468 148 A N 1.320 124.231 122.820 0.151 0.000 2.425 148 A HA 0.189 4.509 4.320 0.000 0.000 0.242 148 A C -0.135 177.663 177.584 0.357 0.000 1.077 148 A CA -0.064 52.137 52.037 0.273 0.000 0.781 148 A CB 0.209 19.388 19.000 0.299 0.000 1.020 148 A HN 0.201 nan 8.150 nan 0.000 0.494 149 N N -0.492 118.425 118.700 0.362 0.000 2.430 149 N HA 0.521 5.261 4.740 0.000 0.000 0.292 149 N C -1.480 174.270 175.510 0.401 0.000 1.051 149 N CA -0.532 52.768 53.050 0.416 0.000 0.917 149 N CB 1.910 40.632 38.487 0.391 0.000 1.164 149 N HN 0.329 nan 8.380 nan 0.000 0.484 150 V N 3.640 123.774 119.914 0.367 0.000 2.409 150 V HA 0.374 4.494 4.120 0.000 0.000 0.290 150 V C -0.289 175.964 176.094 0.266 0.000 1.017 150 V CA -0.591 61.886 62.300 0.295 0.000 0.841 150 V CB 1.040 32.932 31.823 0.114 0.000 1.003 150 V HN 0.589 nan 8.190 nan 0.000 0.426 151 I N 5.817 126.557 120.570 0.283 0.000 2.315 151 I HA 0.488 4.658 4.170 0.000 0.000 0.291 151 I C -0.186 176.044 176.117 0.188 0.000 1.006 151 I CA -0.152 61.270 61.300 0.203 0.000 1.265 151 I CB 1.401 39.495 38.000 0.157 0.000 1.387 151 I HN 0.462 nan 8.210 nan 0.000 0.475 152 M N 7.708 127.392 119.600 0.141 0.000 2.134 152 M HA 0.484 4.964 4.480 0.000 0.000 0.310 152 M C -1.093 175.244 176.300 0.062 0.000 0.966 152 M CA -0.328 55.059 55.300 0.145 0.000 0.922 152 M CB 1.847 34.544 32.600 0.162 0.000 1.537 152 M HN 0.364 nan 8.290 nan 0.000 0.424 153 L N 3.369 124.621 121.223 0.049 0.000 2.295 153 L HA 0.888 5.228 4.340 0.000 0.000 0.281 153 L C -0.329 176.587 176.870 0.076 0.000 1.018 153 L CA -0.568 54.295 54.840 0.038 0.000 0.841 153 L CB 1.189 43.251 42.059 0.004 0.000 1.218 153 L HN 0.805 nan 8.230 nan 0.000 0.424 154 A N 2.041 124.938 122.820 0.128 0.000 2.454 154 A HA 0.931 5.251 4.320 0.000 0.000 0.302 154 A C -0.361 177.418 177.584 0.325 0.000 1.079 154 A CA -0.530 51.600 52.037 0.155 0.000 0.731 154 A CB 1.997 21.013 19.000 0.026 0.000 1.299 154 A HN 0.578 nan 8.150 nan 0.000 0.413 155 T N -0.869 113.847 114.554 0.270 0.000 2.886 155 T HA 0.689 5.039 4.350 0.000 0.000 0.292 155 T C 0.763 175.642 174.700 0.299 0.000 1.012 155 T CA 0.314 62.585 62.100 0.285 0.000 0.982 155 T CB 1.059 70.010 68.868 0.137 0.000 1.018 155 T HN 2.603 nan 8.240 nan 0.000 0.451 156 G N 3.103 112.107 108.800 0.340 0.000 2.651 156 G HA2 -0.400 3.560 3.960 0.000 0.000 0.315 156 G HA3 -0.400 3.560 3.960 0.000 0.000 0.315 156 G C 1.210 176.324 174.900 0.357 0.000 1.258 156 G CA 1.615 46.889 45.100 0.290 0.000 1.002 156 G HN 2.014 nan 8.290 nan 0.000 0.551 157 T N -0.674 114.040 114.554 0.267 0.000 3.098 157 T HA 0.250 4.600 4.350 0.000 0.000 0.266 157 T C 2.297 177.148 174.700 0.253 0.000 1.145 157 T CA 1.477 63.737 62.100 0.267 0.000 1.092 157 T CB -0.386 68.653 68.868 0.284 0.000 0.908 157 T HN 1.695 nan 8.240 nan 0.000 0.526 158 G N 1.203 110.138 108.800 0.225 0.000 2.559 158 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 158 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 158 G C 1.220 176.143 174.900 0.038 0.000 1.126 158 G CA 0.355 45.544 45.100 0.150 0.000 0.778 158 G HN 0.551 nan 8.290 nan 0.000 0.543 159 I N 1.292 121.862 120.570 0.001 0.000 2.614 159 I HA 0.041 4.211 4.170 0.000 0.000 0.258 159 I C 2.823 178.815 176.117 -0.208 0.000 1.189 159 I CA 0.818 61.978 61.300 -0.233 0.000 1.462 159 I CB -0.180 37.603 38.000 -0.361 0.000 1.092 159 I HN 0.177 nan 8.210 nan 0.000 0.442 160 A N 2.160 124.928 122.820 -0.087 0.000 1.869 160 A HA -0.190 4.130 4.320 0.000 0.000 0.218 160 A C 0.141 177.520 177.584 -0.341 0.000 1.203 160 A CA 2.495 54.439 52.037 -0.156 0.000 0.638 160 A CB -2.422 16.556 19.000 -0.036 0.000 0.831 160 A HN 0.444 nan 8.150 nan 0.000 0.450 161 P HA -0.127 nan 4.420 nan 0.000 0.221 161 P C 1.333 177.942 177.300 -1.151 0.000 1.150 161 P CA 1.163 63.882 63.100 -0.635 0.000 0.800 161 P CB -0.232 31.218 31.700 -0.417 0.000 0.787 162 M N -0.130 119.029 119.600 -0.736 0.000 2.159 162 M HA -0.082 4.398 4.480 0.000 0.000 0.263 162 M C 2.413 178.378 176.300 -0.559 0.000 1.063 162 M CA 1.399 56.348 55.300 -0.586 0.000 1.110 162 M CB -1.822 30.610 32.600 -0.281 0.000 1.374 162 M HN -0.031 nan 8.290 nan 0.000 0.411 163 R N 0.482 120.596 120.500 -0.644 0.000 2.096 163 R HA -0.149 4.191 4.340 0.000 0.000 0.235 163 R C 2.265 178.101 176.300 -0.773 0.000 1.127 163 R CA 2.171 57.724 56.100 -0.912 0.000 0.968 163 R CB -0.272 29.274 30.300 -1.257 0.000 0.861 163 R HN 0.557 nan 8.270 nan 0.000 0.440 164 T N -1.559 112.598 114.554 -0.662 0.000 2.821 164 T HA -0.140 4.210 4.350 0.000 0.000 0.267 164 T C 1.646 176.201 174.700 -0.241 0.000 1.046 164 T CA 1.058 62.900 62.100 -0.431 0.000 1.139 164 T CB -0.411 68.230 68.868 -0.377 0.000 0.871 164 T HN 0.226 nan 8.240 nan 0.000 0.454 165 Y N 1.759 121.888 120.300 -0.285 0.000 2.109 165 Y HA 0.248 4.798 4.550 0.000 0.000 0.285 165 Y C 2.560 178.303 175.900 -0.262 0.000 1.131 165 Y CA -0.224 57.682 58.100 -0.323 0.000 1.121 165 Y CB -1.242 36.966 38.460 -0.420 0.000 0.987 165 Y HN 0.166 nan 8.280 nan 0.000 0.495 166 L N -1.763 119.451 121.223 -0.016 0.000 2.042 166 L HA -0.280 4.060 4.340 0.000 0.000 0.210 166 L C 2.539 179.538 176.870 0.214 0.000 1.076 166 L CA 1.474 56.343 54.840 0.047 0.000 0.749 166 L CB -0.635 41.497 42.059 0.123 0.000 0.893 166 L HN 0.383 nan 8.230 nan 0.000 0.432 167 W N 0.232 121.424 121.300 -0.180 0.000 2.381 167 W HA -0.198 4.462 4.660 -0.000 0.000 0.301 167 W C 2.901 179.356 176.519 -0.108 0.000 1.205 167 W CA 0.605 57.876 57.345 -0.122 0.000 1.285 167 W CB -0.134 29.256 29.460 -0.118 0.000 1.133 167 W HN 0.172 nan 8.180 nan 0.000 0.521 168 R N 0.408 120.980 120.500 0.120 0.000 2.096 168 R HA -0.189 4.151 4.340 0.000 0.000 0.235 168 R C 2.140 178.438 176.300 -0.003 0.000 1.127 168 R CA 1.730 57.858 56.100 0.046 0.000 0.968 168 R CB -0.452 29.825 30.300 -0.037 0.000 0.861 168 R HN 0.144 nan 8.270 nan 0.000 0.440 169 M N -0.928 118.538 119.600 -0.222 0.000 2.156 169 M HA -0.042 4.438 4.480 0.000 0.000 0.264 169 M C 0.937 176.762 176.300 -0.791 0.000 1.067 169 M CA 1.572 56.473 55.300 -0.666 0.000 1.131 169 M CB 0.163 31.871 32.600 -1.486 0.000 1.368 169 M HN 0.130 nan 8.290 nan 0.000 0.416 170 F N -0.922 118.870 119.950 -0.264 0.000 2.746 170 F HA 0.255 4.782 4.527 -0.000 0.000 0.313 170 F C 0.589 176.261 175.800 -0.214 0.000 1.095 170 F CA -0.470 57.295 58.000 -0.391 0.000 1.224 170 F CB 0.109 38.776 39.000 -0.554 0.000 1.060 170 F HN -0.287 nan 8.300 nan 0.000 0.584 171 K N 1.775 122.141 120.400 -0.057 0.000 2.350 171 K HA 0.027 4.347 4.320 0.000 0.000 0.279 171 K C 0.508 177.102 176.600 -0.010 0.000 1.027 171 K CA 0.093 56.314 56.287 -0.109 0.000 0.969 171 K CB 0.788 33.162 32.500 -0.210 0.000 0.954 171 K HN 0.025 nan 8.250 nan 0.000 0.474 172 D N 2.227 122.630 120.400 0.005 0.000 2.116 172 D HA -0.197 4.443 4.640 0.000 0.000 0.193 172 D C 1.556 177.862 176.300 0.010 0.000 0.998 172 D CA 1.813 55.831 54.000 0.029 0.000 0.836 172 D CB 0.079 40.887 40.800 0.014 0.000 0.951 172 D HN 0.656 nan 8.370 nan 0.000 0.449 173 A N 0.989 123.803 122.820 -0.010 0.000 2.019 173 A HA -0.168 4.152 4.320 0.000 0.000 0.219 173 A C 2.057 179.634 177.584 -0.012 0.000 1.164 173 A CA 1.199 53.227 52.037 -0.015 0.000 0.644 173 A CB -0.198 18.792 19.000 -0.016 0.000 0.805 173 A HN 0.061 nan 8.150 nan 0.000 0.449 174 E N 0.067 120.277 120.200 0.017 0.000 2.046 174 E HA -0.119 4.231 4.350 0.000 0.000 0.190 174 E C 2.230 178.862 176.600 0.052 0.000 0.982 174 E CA 0.810 57.246 56.400 0.060 0.000 0.800 174 E CB -0.331 29.424 29.700 0.091 0.000 0.756 174 E HN 0.605 nan 8.360 nan 0.000 0.449 175 R N 0.518 121.043 120.500 0.042 0.000 2.096 175 R HA -0.066 4.274 4.340 0.000 0.000 0.235 175 R C 2.233 178.552 176.300 0.031 0.000 1.127 175 R CA 1.178 57.305 56.100 0.045 0.000 0.968 175 R CB -0.253 30.078 30.300 0.052 0.000 0.861 175 R HN 0.067 nan 8.270 nan 0.000 0.440 176 A N 0.788 123.615 122.820 0.012 0.000 2.014 176 A HA 0.044 4.364 4.320 0.000 0.000 0.218 176 A C 2.163 179.732 177.584 -0.026 0.000 1.163 176 A CA 1.344 53.378 52.037 -0.005 0.000 0.652 176 A CB -0.178 18.814 19.000 -0.012 0.000 0.808 176 A HN 0.362 nan 8.150 nan 0.000 0.449 177 A N -0.480 122.310 122.820 -0.051 0.000 2.132 177 A HA 0.113 4.433 4.320 0.000 0.000 0.213 177 A C 0.546 178.110 177.584 -0.033 0.000 1.154 177 A CA 0.293 52.258 52.037 -0.120 0.000 0.753 177 A CB 0.007 18.806 19.000 -0.335 0.000 0.826 177 A HN 0.412 nan 8.150 nan 0.000 0.469 178 N N 0.087 118.816 118.700 0.048 0.000 2.918 178 N HA 0.239 4.979 4.740 0.000 0.000 0.270 178 N C -2.553 173.011 175.510 0.091 0.000 1.536 178 N CA -1.212 51.903 53.050 0.108 0.000 0.877 178 N CB 0.986 39.580 38.487 0.178 0.000 1.190 178 N HN 0.046 nan 8.380 nan 0.000 0.492 179 P HA -0.129 nan 4.420 nan 0.000 0.217 179 P C 1.063 178.397 177.300 0.056 0.000 1.148 179 P CA 1.219 64.346 63.100 0.044 0.000 0.828 179 P CB 0.526 32.242 31.700 0.028 0.000 0.783 180 E N -2.307 117.939 120.200 0.076 0.000 2.427 180 E HA -0.096 4.255 4.350 0.000 0.000 0.196 180 E C 0.052 176.748 176.600 0.160 0.000 1.028 180 E CA 0.619 57.074 56.400 0.091 0.000 0.864 180 E CB -0.126 29.621 29.700 0.078 0.000 0.813 180 E HN 0.369 nan 8.360 nan 0.000 0.514 181 Y N 1.847 122.152 120.300 0.009 0.000 2.749 181 Y HA 0.161 4.711 4.550 -0.000 0.000 0.343 181 Y C -0.713 175.198 175.900 0.019 0.000 1.015 181 Y CA -0.762 57.345 58.100 0.011 0.000 1.270 181 Y CB 0.470 38.925 38.460 -0.008 0.000 1.097 181 Y HN -0.273 nan 8.280 nan 0.000 0.571 182 Q N 6.307 125.979 119.800 -0.213 0.000 2.560 182 Q HA 0.145 4.485 4.340 0.000 0.000 0.238 182 Q C -0.899 174.910 176.000 -0.318 0.000 1.079 182 Q CA -0.664 55.023 55.803 -0.192 0.000 0.866 182 Q CB 0.846 29.540 28.738 -0.074 0.000 1.153 182 Q HN 0.707 nan 8.270 nan 0.000 0.530 183 F N 3.338 122.888 119.950 -0.667 0.000 2.602 183 F HA -0.074 4.453 4.527 -0.000 0.000 0.385 183 F C 1.018 176.662 175.800 -0.260 0.000 1.063 183 F CA 0.735 58.361 58.000 -0.623 0.000 1.233 183 F CB 0.496 39.039 39.000 -0.763 0.000 1.067 183 F HN 0.335 nan 8.300 nan 0.000 0.564 184 K N 3.903 123.799 120.400 -0.840 0.000 2.644 184 K HA 0.411 4.731 4.320 0.000 0.000 0.198 184 K C 0.448 176.681 176.600 -0.612 0.000 1.113 184 K CA -0.186 55.797 56.287 -0.507 0.000 1.073 184 K CB 0.254 32.615 32.500 -0.231 0.000 0.811 184 K HN 0.653 nan 8.250 nan 0.000 0.508 185 G N 0.894 108.885 108.800 -1.349 0.000 2.641 185 G HA2 0.426 4.386 3.960 0.000 0.000 0.239 185 G HA3 0.426 4.386 3.960 0.000 0.000 0.239 185 G C -1.355 173.484 174.900 -0.101 0.000 1.402 185 G CA -0.604 44.096 45.100 -0.667 0.000 1.046 185 G HN 0.187 nan 8.290 nan 0.000 0.565 186 F N 0.136 120.190 119.950 0.175 0.000 2.507 186 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 186 F C -0.243 175.885 175.800 0.545 0.000 1.116 186 F CA -0.972 57.239 58.000 0.353 0.000 0.930 186 F CB 2.261 41.382 39.000 0.202 0.000 1.146 186 F HN 0.283 nan 8.300 nan 0.000 0.447 187 S N 5.164 120.786 115.700 -0.131 0.000 2.500 187 S HA 0.475 4.945 4.470 0.000 0.000 0.301 187 S C -2.172 172.225 174.600 -0.338 0.000 1.092 187 S CA -0.454 57.736 58.200 -0.017 0.000 1.030 187 S CB 1.432 64.849 63.200 0.361 0.000 1.031 187 S HN 0.654 nan 8.310 nan 0.000 0.483 188 W N 4.748 125.856 121.300 -0.320 0.000 2.756 188 W HA 0.579 5.239 4.660 -0.000 0.000 0.333 188 W C -2.199 174.289 176.519 -0.051 0.000 1.025 188 W CA -1.461 55.706 57.345 -0.297 0.000 1.246 188 W CB 0.848 30.187 29.460 -0.203 0.000 1.358 188 W HN 0.482 nan 8.180 nan 0.000 0.444 189 L N 7.211 128.636 121.223 0.337 0.000 2.287 189 L HA 0.667 5.007 4.340 0.000 0.000 0.287 189 L C -1.309 175.666 176.870 0.174 0.000 1.022 189 L CA -0.548 54.439 54.840 0.244 0.000 0.814 189 L CB 1.566 43.845 42.059 0.367 0.000 1.217 189 L HN 0.082 nan 8.230 nan 0.000 0.420 190 V N 6.297 126.253 119.914 0.071 0.000 2.357 190 V HA 0.407 4.527 4.120 0.000 0.000 0.284 190 V C -0.761 175.496 176.094 0.273 0.000 1.018 190 V CA -0.414 61.943 62.300 0.094 0.000 0.841 190 V CB 1.048 32.825 31.823 -0.078 0.000 0.991 190 V HN 0.596 nan 8.190 nan 0.000 0.437 191 F N 4.066 124.122 119.950 0.177 0.000 2.427 191 F HA 0.810 5.337 4.527 -0.000 0.000 0.348 191 F C 0.459 176.392 175.800 0.221 0.000 1.125 191 F CA -1.619 56.517 58.000 0.225 0.000 0.989 191 F CB 1.603 40.805 39.000 0.337 0.000 1.165 191 F HN 0.510 nan 8.300 nan 0.000 0.442 192 G N 5.617 114.593 108.800 0.292 0.000 2.335 192 G HA2 0.584 4.544 3.960 0.000 0.000 0.314 192 G HA3 0.584 4.544 3.960 0.000 0.000 0.314 192 G C -1.415 173.396 174.900 -0.148 0.000 1.129 192 G CA -0.505 44.630 45.100 0.058 0.000 0.912 192 G HN 0.843 nan 8.290 nan 0.000 0.443 193 V N 0.445 120.207 119.914 -0.253 0.000 3.159 193 V HA 0.703 4.823 4.120 0.000 0.000 0.308 193 V C -2.155 173.848 176.094 -0.152 0.000 1.190 193 V CA -2.007 60.135 62.300 -0.264 0.000 1.037 193 V CB 2.310 33.841 31.823 -0.486 0.000 1.060 193 V HN 0.417 nan 8.190 nan 0.000 0.437 194 P HA 0.077 nan 4.420 nan 0.000 0.224 194 P C 0.538 177.781 177.300 -0.095 0.000 1.157 194 P CA 1.556 64.615 63.100 -0.067 0.000 0.799 194 P CB 0.267 31.956 31.700 -0.018 0.000 0.809 195 T N -5.970 108.511 114.554 -0.121 0.000 2.841 195 T HA 0.361 4.711 4.350 0.000 0.000 0.296 195 T C 0.939 175.539 174.700 -0.166 0.000 1.166 195 T CA -0.338 61.692 62.100 -0.118 0.000 1.007 195 T CB 1.049 69.869 68.868 -0.079 0.000 1.253 195 T HN -0.329 nan 8.240 nan 0.000 0.511 196 T N 2.086 116.551 114.554 -0.149 0.000 2.708 196 T HA 0.069 4.419 4.350 0.000 0.000 0.266 196 T C -0.907 173.705 174.700 -0.147 0.000 1.037 196 T CA 1.648 63.641 62.100 -0.178 0.000 1.146 196 T CB -1.092 67.704 68.868 -0.121 0.000 0.865 196 T HN 0.625 nan 8.240 nan 0.000 0.435 197 P HA 0.030 nan 4.420 nan 0.000 0.234 197 P C 0.418 177.666 177.300 -0.088 0.000 1.167 197 P CA 0.934 63.988 63.100 -0.077 0.000 0.763 197 P CB -0.267 31.401 31.700 -0.053 0.000 0.835 198 N N -0.627 118.002 118.700 -0.118 0.000 2.336 198 N HA 0.117 4.857 4.740 0.000 0.000 0.189 198 N C 0.503 175.910 175.510 -0.171 0.000 1.113 198 N CA -0.115 52.861 53.050 -0.123 0.000 0.858 198 N CB -0.268 38.146 38.487 -0.122 0.000 0.970 198 N HN 0.125 nan 8.380 nan 0.000 0.471 199 I N 2.419 122.864 120.570 -0.208 0.000 2.573 199 I HA -0.028 4.142 4.170 0.000 0.000 0.295 199 I C -0.177 175.958 176.117 0.030 0.000 1.141 199 I CA -0.022 61.154 61.300 -0.207 0.000 1.364 199 I CB -0.106 37.714 38.000 -0.300 0.000 1.447 199 I HN -0.007 nan 8.210 nan 0.000 0.571 200 L N 7.912 129.232 121.223 0.162 0.000 2.499 200 L HA 0.002 4.342 4.340 0.000 0.000 0.273 200 L C 0.199 177.164 176.870 0.159 0.000 1.195 200 L CA -0.205 54.641 54.840 0.010 0.000 0.882 200 L CB -0.417 41.647 42.059 0.009 0.000 1.133 200 L HN 0.584 nan 8.230 nan 0.000 0.483 201 Y N 0.673 121.080 120.300 0.178 0.000 4.177 201 Y HA -0.334 4.216 4.550 -0.000 0.000 0.227 201 Y C 1.685 177.739 175.900 0.255 0.000 1.154 201 Y CA 0.989 59.206 58.100 0.195 0.000 1.887 201 Y CB -1.948 36.625 38.460 0.188 0.000 1.594 201 Y HN 0.635 nan 8.280 nan 0.000 0.668 202 K N 0.678 121.255 120.400 0.296 0.000 2.034 202 K HA -0.294 4.026 4.320 0.000 0.000 0.214 202 K C 1.600 178.359 176.600 0.265 0.000 1.051 202 K CA 2.342 58.801 56.287 0.286 0.000 0.931 202 K CB -0.022 32.566 32.500 0.147 0.000 0.715 202 K HN 0.449 nan 8.250 nan 0.000 0.446 203 E N 0.687 121.004 120.200 0.195 0.000 2.085 203 E HA -0.186 4.164 4.350 0.000 0.000 0.194 203 E C 1.866 178.556 176.600 0.151 0.000 0.994 203 E CA 1.778 58.268 56.400 0.149 0.000 0.801 203 E CB -0.023 29.740 29.700 0.105 0.000 0.743 203 E HN 0.443 nan 8.360 nan 0.000 0.453 204 E N -0.102 120.216 120.200 0.196 0.000 2.152 204 E HA -0.074 4.276 4.350 0.000 0.000 0.192 204 E C 2.067 178.736 176.600 0.114 0.000 0.983 204 E CA 0.477 56.943 56.400 0.110 0.000 0.818 204 E CB -0.031 29.765 29.700 0.159 0.000 0.758 204 E HN 0.212 nan 8.360 nan 0.000 0.467 205 L N 0.896 122.302 121.223 0.306 0.000 2.027 205 L HA -0.172 4.168 4.340 0.000 0.000 0.206 205 L C 2.266 179.321 176.870 0.308 0.000 1.074 205 L CA 1.243 56.289 54.840 0.343 0.000 0.745 205 L CB -0.307 42.045 42.059 0.489 0.000 0.898 205 L HN 0.106 nan 8.230 nan 0.000 0.433 206 E N -0.260 120.106 120.200 0.276 0.000 2.150 206 E HA -0.252 4.098 4.350 0.000 0.000 0.193 206 E C 2.017 178.696 176.600 0.132 0.000 0.985 206 E CA 0.847 57.374 56.400 0.212 0.000 0.814 206 E CB 0.023 29.845 29.700 0.204 0.000 0.752 206 E HN 0.444 nan 8.360 nan 0.000 0.466 207 E N 0.920 121.172 120.200 0.088 0.000 2.072 207 E HA -0.182 4.168 4.350 0.000 0.000 0.191 207 E C 2.082 178.690 176.600 0.014 0.000 0.985 207 E CA 0.722 57.139 56.400 0.028 0.000 0.801 207 E CB 0.035 29.726 29.700 -0.016 0.000 0.750 207 E HN 0.233 nan 8.360 nan 0.000 0.452 208 I N 1.103 121.665 120.570 -0.013 0.000 2.226 208 I HA -0.305 3.865 4.170 0.000 0.000 0.245 208 I C 2.872 179.017 176.117 0.045 0.000 1.100 208 I CA 1.374 62.626 61.300 -0.080 0.000 1.374 208 I CB -0.408 37.388 38.000 -0.341 0.000 1.057 208 I HN 0.280 nan 8.210 nan 0.000 0.413 209 Q N 0.647 120.587 119.800 0.233 0.000 2.135 209 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 209 Q C 2.207 178.263 176.000 0.094 0.000 0.981 209 Q CA 1.461 57.422 55.803 0.264 0.000 0.856 209 Q CB 0.031 28.885 28.738 0.193 0.000 0.902 209 Q HN 0.488 nan 8.270 nan 0.000 0.425 210 Q N 0.479 120.313 119.800 0.056 0.000 2.083 210 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 210 Q C 1.834 177.810 176.000 -0.040 0.000 0.969 210 Q CA 1.301 57.108 55.803 0.008 0.000 0.838 210 Q CB 0.016 28.758 28.738 0.006 0.000 0.900 210 Q HN 0.403 nan 8.270 nan 0.000 0.436 211 K N -0.684 119.681 120.400 -0.058 0.000 2.228 211 K HA -0.064 4.256 4.320 0.000 0.000 0.202 211 K C 0.102 176.442 176.600 -0.433 0.000 1.051 211 K CA 0.661 56.819 56.287 -0.216 0.000 0.960 211 K CB 0.299 32.688 32.500 -0.185 0.000 0.743 211 K HN 0.118 nan 8.250 nan 0.000 0.458 212 Y N 0.171 120.406 120.300 -0.109 0.000 2.470 212 Y HA 0.164 4.714 4.550 0.000 0.000 0.352 212 Y C -1.932 173.944 175.900 -0.040 0.000 0.967 212 Y CA -2.017 56.020 58.100 -0.105 0.000 1.121 212 Y CB 1.033 39.290 38.460 -0.338 0.000 1.149 212 Y HN 0.016 nan 8.280 nan 0.000 0.641 213 P HA -0.149 nan 4.420 nan 0.000 0.222 213 P C 0.378 177.732 177.300 0.090 0.000 1.147 213 P CA 1.582 64.714 63.100 0.053 0.000 0.790 213 P CB 0.631 32.333 31.700 0.004 0.000 0.780 214 D N -0.802 119.676 120.400 0.129 0.000 2.367 214 D HA 0.029 4.669 4.640 0.000 0.000 0.207 214 D C 1.020 177.508 176.300 0.313 0.000 1.034 214 D CA 0.467 54.557 54.000 0.150 0.000 0.861 214 D CB -0.143 40.709 40.800 0.087 0.000 0.943 214 D HN 0.297 nan 8.370 nan 0.000 0.515 215 N N -0.758 118.173 118.700 0.386 0.000 2.220 215 N HA 0.088 4.828 4.740 0.000 0.000 0.195 215 N C -0.586 175.248 175.510 0.539 0.000 1.123 215 N CA -0.112 53.264 53.050 0.543 0.000 0.874 215 N CB 0.961 39.817 38.487 0.616 0.000 0.995 215 N HN -0.058 nan 8.380 nan 0.000 0.498 216 F N 1.150 121.158 119.950 0.095 0.000 2.588 216 F HA 0.460 4.987 4.527 0.000 0.000 0.318 216 F C -1.216 174.532 175.800 -0.086 0.000 1.155 216 F CA -1.190 56.751 58.000 -0.099 0.000 0.967 216 F CB 1.279 40.088 39.000 -0.318 0.000 1.236 216 F HN -0.313 nan 8.300 nan 0.000 0.455 217 R N 6.029 126.024 120.500 -0.842 0.000 2.562 217 R HA 0.756 5.096 4.340 0.000 0.000 0.298 217 R C -2.205 173.471 176.300 -1.041 0.000 0.961 217 R CA -0.899 54.719 56.100 -0.804 0.000 0.881 217 R CB 1.671 31.512 30.300 -0.766 0.000 1.159 217 R HN 0.721 nan 8.270 nan 0.000 0.450 218 L N 3.332 124.090 121.223 -0.774 0.000 2.325 218 L HA 0.512 4.852 4.340 0.000 0.000 0.281 218 L C -1.390 175.286 176.870 -0.323 0.000 1.004 218 L CA 0.175 54.699 54.840 -0.527 0.000 0.823 218 L CB 2.148 43.945 42.059 -0.437 0.000 1.236 218 L HN 0.673 nan 8.230 nan 0.000 0.415 219 T N 4.650 119.134 114.554 -0.118 0.000 2.841 219 T HA 0.553 4.903 4.350 0.000 0.000 0.285 219 T C -1.087 173.630 174.700 0.028 0.000 0.991 219 T CA -0.206 61.883 62.100 -0.020 0.000 0.966 219 T CB 0.703 69.715 68.868 0.239 0.000 0.962 219 T HN 0.246 nan 8.240 nan 0.000 0.438 220 Y N 0.963 121.360 120.300 0.161 0.000 2.496 220 Y HA 0.699 5.249 4.550 0.000 0.000 0.331 220 Y C 0.280 176.229 175.900 0.082 0.000 1.140 220 Y CA -1.803 56.369 58.100 0.120 0.000 1.166 220 Y CB 1.432 39.934 38.460 0.069 0.000 1.249 220 Y HN 0.747 nan 8.280 nan 0.000 0.479 221 A N 3.155 126.109 122.820 0.224 0.000 2.605 221 A HA 0.658 4.978 4.320 0.000 0.000 0.293 221 A C -1.201 176.383 177.584 0.000 0.000 1.216 221 A CA -0.463 51.634 52.037 0.100 0.000 0.742 221 A CB -0.469 18.595 19.000 0.107 0.000 1.170 221 A HN 0.697 nan 8.150 nan 0.000 0.443 222 I N 3.001 123.549 120.570 -0.036 0.000 2.337 222 I HA 0.134 4.304 4.170 0.000 0.000 0.285 222 I C 1.611 177.644 176.117 -0.140 0.000 1.041 222 I CA -0.302 60.935 61.300 -0.105 0.000 1.199 222 I CB 1.668 39.606 38.000 -0.104 0.000 1.370 222 I HN 0.732 nan 8.210 nan 0.000 0.470 223 S N 5.490 121.072 115.700 -0.197 0.000 2.399 223 S HA -0.117 4.353 4.470 0.000 0.000 0.231 223 S C 1.709 176.200 174.600 -0.181 0.000 1.022 223 S CA 0.733 58.751 58.200 -0.303 0.000 0.983 223 S CB -0.057 62.900 63.200 -0.406 0.000 0.803 223 S HN 0.577 nan 8.310 nan 0.000 0.480 224 R N 1.093 121.527 120.500 -0.109 0.000 2.310 224 R HA 0.307 4.647 4.340 0.000 0.000 0.202 224 R C 0.843 177.106 176.300 -0.061 0.000 0.933 224 R CA 0.476 56.534 56.100 -0.069 0.000 1.054 224 R CB -0.349 29.924 30.300 -0.046 0.000 0.985 224 R HN 0.695 nan 8.270 nan 0.000 0.489 225 E N -0.411 119.747 120.200 -0.071 0.000 2.571 225 E HA 0.120 4.470 4.350 0.000 0.000 0.222 225 E C -0.207 176.368 176.600 -0.042 0.000 0.904 225 E CA 0.049 56.419 56.400 -0.050 0.000 1.157 225 E CB 0.919 30.591 29.700 -0.047 0.000 1.158 225 E HN 0.157 nan 8.360 nan 0.000 0.540 226 Q N 0.616 120.380 119.800 -0.061 0.000 2.423 226 Q HA 0.451 4.791 4.340 0.000 0.000 0.278 226 Q C -0.937 175.020 176.000 -0.071 0.000 1.097 226 Q CA -0.754 55.021 55.803 -0.047 0.000 0.809 226 Q CB 2.581 31.302 28.738 -0.027 0.000 1.391 226 Q HN -0.177 nan 8.270 nan 0.000 0.428 227 K N 1.589 121.962 120.400 -0.046 0.000 2.318 227 K HA 0.367 4.687 4.320 0.000 0.000 0.249 227 K C -0.622 175.960 176.600 -0.029 0.000 0.942 227 K CA -0.874 55.384 56.287 -0.047 0.000 0.808 227 K CB 1.503 33.986 32.500 -0.028 0.000 1.189 227 K HN 0.667 nan 8.250 nan 0.000 0.428 228 N N 0.902 119.587 118.700 -0.026 0.000 2.366 228 N HA 0.195 4.935 4.740 0.000 0.000 0.277 228 N C -2.174 173.337 175.510 0.001 0.000 1.275 228 N CA -1.409 51.638 53.050 -0.005 0.000 0.964 228 N CB -0.330 38.163 38.487 0.011 0.000 1.167 228 N HN 0.104 nan 8.380 nan 0.000 0.568 229 P HA -0.042 nan 4.420 nan 0.000 0.220 229 P C 0.525 177.828 177.300 0.006 0.000 1.148 229 P CA 1.270 64.372 63.100 0.003 0.000 0.803 229 P CB 0.147 31.848 31.700 0.001 0.000 0.782 230 Q N -1.649 118.158 119.800 0.012 0.000 2.444 230 Q HA 0.226 4.566 4.340 0.000 0.000 0.206 230 Q C 1.488 177.497 176.000 0.014 0.000 0.948 230 Q CA 0.938 56.749 55.803 0.014 0.000 0.946 230 Q CB -0.568 28.183 28.738 0.022 0.000 1.027 230 Q HN 0.211 nan 8.270 nan 0.000 0.513 231 G N -1.128 107.677 108.800 0.010 0.000 2.195 231 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 231 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 231 G C 0.473 175.377 174.900 0.007 0.000 0.984 231 G CA -0.326 44.778 45.100 0.007 0.000 0.633 231 G HN 0.602 nan 8.290 nan 0.000 0.525 232 G N -0.400 108.411 108.800 0.017 0.000 2.616 232 G HA2 0.545 4.505 3.960 0.000 0.000 0.268 232 G HA3 0.545 4.505 3.960 0.000 0.000 0.268 232 G C 0.270 175.156 174.900 -0.024 0.000 1.213 232 G CA -0.549 44.567 45.100 0.027 0.000 0.926 232 G HN 0.519 nan 8.290 nan 0.000 0.523 233 R N -0.706 119.760 120.500 -0.057 0.000 2.590 233 R HA 0.118 4.458 4.340 0.000 0.000 0.274 233 R C 0.234 176.260 176.300 -0.458 0.000 1.061 233 R CA -0.402 55.543 56.100 -0.259 0.000 1.081 233 R CB 0.577 30.675 30.300 -0.336 0.000 0.984 233 R HN 0.421 nan 8.270 nan 0.000 0.448 234 M N 3.821 123.183 119.600 -0.397 0.000 2.251 234 M HA 0.108 4.588 4.480 0.000 0.000 0.346 234 M C -1.524 174.501 176.300 -0.460 0.000 1.499 234 M CA 0.593 55.716 55.300 -0.294 0.000 1.128 234 M CB 0.056 32.574 32.600 -0.136 0.000 1.809 234 M HN 0.345 nan 8.290 nan 0.000 0.464 235 Y N 3.436 123.756 120.300 0.033 0.000 2.602 235 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 235 Y C 1.097 177.027 175.900 0.051 0.000 1.114 235 Y CA -0.811 57.309 58.100 0.035 0.000 1.182 235 Y CB 0.674 39.150 38.460 0.026 0.000 1.305 235 Y HN 0.689 nan 8.280 nan 0.000 0.502 236 I N 0.925 121.639 120.570 0.240 0.000 2.264 236 I HA -0.330 3.840 4.170 0.000 0.000 0.248 236 I C 2.303 178.499 176.117 0.132 0.000 1.111 236 I CA 1.747 63.145 61.300 0.164 0.000 1.382 236 I CB -0.193 37.899 38.000 0.153 0.000 1.060 236 I HN 0.837 nan 8.210 nan 0.000 0.418 237 Q N -0.113 119.770 119.800 0.139 0.000 2.226 237 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 237 Q C 1.239 177.293 176.000 0.091 0.000 0.975 237 Q CA 1.692 57.554 55.803 0.099 0.000 0.866 237 Q CB -0.439 28.351 28.738 0.086 0.000 0.915 237 Q HN 0.526 nan 8.270 nan 0.000 0.440 238 D N 0.736 121.204 120.400 0.114 0.000 2.149 238 D HA -0.078 4.562 4.640 0.000 0.000 0.201 238 D C 2.015 178.362 176.300 0.077 0.000 0.972 238 D CA 0.672 54.722 54.000 0.084 0.000 0.835 238 D CB -0.026 40.823 40.800 0.081 0.000 0.966 238 D HN 0.224 nan 8.370 nan 0.000 0.476 239 R N 0.749 121.315 120.500 0.110 0.000 2.115 239 R HA -0.016 4.324 4.340 0.000 0.000 0.226 239 R C 2.410 178.821 176.300 0.186 0.000 1.100 239 R CA 0.255 56.459 56.100 0.173 0.000 0.980 239 R CB -0.837 29.578 30.300 0.192 0.000 0.875 239 R HN 0.147 nan 8.270 nan 0.000 0.445 240 V N 1.180 121.148 119.914 0.090 0.000 2.358 240 V HA -0.196 3.924 4.120 0.000 0.000 0.246 240 V C 2.516 178.632 176.094 0.037 0.000 1.047 240 V CA 1.838 64.160 62.300 0.037 0.000 1.035 240 V CB -0.773 31.059 31.823 0.015 0.000 0.658 240 V HN 0.291 nan 8.190 nan 0.000 0.452 241 A N -0.551 122.285 122.820 0.027 0.000 1.902 241 A HA -0.264 4.056 4.320 0.000 0.000 0.217 241 A C 2.279 179.853 177.584 -0.016 0.000 1.181 241 A CA 1.898 53.934 52.037 -0.000 0.000 0.623 241 A CB -0.527 18.474 19.000 0.002 0.000 0.818 241 A HN 0.603 nan 8.150 nan 0.000 0.443 242 E N -0.906 119.272 120.200 -0.037 0.000 2.118 242 E HA -0.232 4.118 4.350 0.000 0.000 0.195 242 E C 0.615 177.045 176.600 -0.283 0.000 0.992 242 E CA 1.337 57.635 56.400 -0.170 0.000 0.804 242 E CB -0.083 29.482 29.700 -0.226 0.000 0.741 242 E HN 0.851 nan 8.360 nan 0.000 0.458 243 H N -1.586 117.533 119.070 0.082 0.000 2.486 243 H HA 0.351 4.907 4.556 0.000 0.000 0.284 243 H C 1.043 176.421 175.328 0.084 0.000 1.103 243 H CA 0.219 56.349 56.048 0.137 0.000 1.089 243 H CB 0.979 30.873 29.762 0.221 0.000 1.603 243 H HN 0.190 nan 8.280 nan 0.000 0.557 244 A N 0.634 123.514 122.820 0.101 0.000 1.883 244 A HA -0.227 4.093 4.320 0.000 0.000 0.217 244 A C 1.786 179.441 177.584 0.118 0.000 1.186 244 A CA 2.054 54.124 52.037 0.055 0.000 0.624 244 A CB -0.165 18.822 19.000 -0.022 0.000 0.822 244 A HN 0.331 nan 8.150 nan 0.000 0.444 245 D N -0.538 119.940 120.400 0.131 0.000 2.117 245 D HA -0.155 4.485 4.640 0.000 0.000 0.197 245 D C 2.215 178.651 176.300 0.227 0.000 0.987 245 D CA 1.562 55.672 54.000 0.184 0.000 0.829 245 D CB -0.426 40.454 40.800 0.133 0.000 0.961 245 D HN 0.654 nan 8.370 nan 0.000 0.460 246 Q N 0.039 119.984 119.800 0.241 0.000 2.046 246 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 246 Q C 2.577 178.757 176.000 0.300 0.000 0.975 246 Q CA 0.717 56.692 55.803 0.286 0.000 0.836 246 Q CB -0.093 28.908 28.738 0.437 0.000 0.896 246 Q HN 0.281 nan 8.270 nan 0.000 0.428 247 L N -0.170 121.214 121.223 0.269 0.000 2.046 247 L HA -0.192 4.148 4.340 0.000 0.000 0.208 247 L C 2.317 179.309 176.870 0.203 0.000 1.077 247 L CA 1.107 56.060 54.840 0.188 0.000 0.747 247 L CB -0.597 41.483 42.059 0.035 0.000 0.896 247 L HN 0.530 nan 8.230 nan 0.000 0.432 248 W N 1.232 122.533 121.300 0.002 0.000 2.358 248 W HA -0.224 4.437 4.660 0.000 0.000 0.303 248 W C 2.211 178.749 176.519 0.032 0.000 1.208 248 W CA 1.353 58.671 57.345 -0.045 0.000 1.274 248 W CB -0.100 29.289 29.460 -0.118 0.000 1.138 248 W HN 0.258 nan 8.180 nan 0.000 0.515 249 Q N 0.666 120.373 119.800 -0.154 0.000 2.084 249 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 249 Q C 2.443 178.356 176.000 -0.145 0.000 0.978 249 Q CA 2.076 57.734 55.803 -0.241 0.000 0.844 249 Q CB -0.522 28.188 28.738 -0.047 0.000 0.898 249 Q HN 0.373 nan 8.270 nan 0.000 0.426 250 L N 0.090 121.329 121.223 0.026 0.000 2.056 250 L HA -0.170 4.170 4.340 0.000 0.000 0.207 250 L C 2.258 179.185 176.870 0.094 0.000 1.078 250 L CA 0.857 55.767 54.840 0.117 0.000 0.749 250 L CB -0.335 41.892 42.059 0.282 0.000 0.901 250 L HN 0.263 nan 8.230 nan 0.000 0.433 251 I N -0.151 120.467 120.570 0.080 0.000 2.335 251 I HA -0.301 3.869 4.170 0.000 0.000 0.251 251 I C 2.412 178.554 176.117 0.042 0.000 1.129 251 I CA 1.305 62.700 61.300 0.158 0.000 1.402 251 I CB -0.247 37.950 38.000 0.328 0.000 1.069 251 I HN 0.231 nan 8.210 nan 0.000 0.424 252 K N 0.312 120.559 120.400 -0.254 0.000 2.280 252 K HA -0.127 4.193 4.320 0.000 0.000 0.202 252 K C 0.949 177.524 176.600 -0.041 0.000 1.047 252 K CA 0.276 56.413 56.287 -0.250 0.000 0.942 252 K CB -0.294 31.904 32.500 -0.503 0.000 0.739 252 K HN 0.246 nan 8.250 nan 0.000 0.457 253 N N 2.143 120.840 118.700 -0.005 0.000 2.483 253 N HA -0.082 4.658 4.740 0.000 0.000 0.264 253 N C 0.902 176.456 175.510 0.074 0.000 1.197 253 N CA 0.307 53.383 53.050 0.042 0.000 0.927 253 N CB 1.105 39.634 38.487 0.070 0.000 1.065 253 N HN 0.201 nan 8.380 nan 0.000 0.461 254 Q N 3.029 122.866 119.800 0.063 0.000 2.297 254 Q HA -0.110 4.230 4.340 0.000 0.000 0.208 254 Q C 0.260 176.311 176.000 0.085 0.000 0.981 254 Q CA 1.135 56.973 55.803 0.059 0.000 0.876 254 Q CB 0.046 28.813 28.738 0.049 0.000 0.921 254 Q HN 0.402 nan 8.270 nan 0.000 0.446 255 K N 0.857 121.330 120.400 0.122 0.000 2.404 255 K HA 0.153 4.473 4.320 0.000 0.000 0.194 255 K C -0.060 176.705 176.600 0.274 0.000 1.023 255 K CA 0.194 56.595 56.287 0.190 0.000 1.094 255 K CB 0.718 33.317 32.500 0.165 0.000 0.841 255 K HN 0.127 nan 8.250 nan 0.000 0.523 256 T N 1.581 116.263 114.554 0.213 0.000 2.817 256 T HA 0.207 4.557 4.350 0.000 0.000 0.293 256 T C -0.560 174.266 174.700 0.211 0.000 0.964 256 T CA -0.111 62.147 62.100 0.264 0.000 1.085 256 T CB 0.550 69.559 68.868 0.236 0.000 0.921 256 T HN 0.106 nan 8.240 nan 0.000 0.502 257 H N 0.801 120.000 119.070 0.216 0.000 2.538 257 H HA 0.533 5.089 4.556 0.000 0.000 0.353 257 H C -0.122 175.269 175.328 0.104 0.000 1.109 257 H CA -0.310 55.838 56.048 0.166 0.000 1.192 257 H CB 1.483 31.362 29.762 0.194 0.000 1.555 257 H HN 0.488 nan 8.280 nan 0.000 0.518 258 T N 3.233 117.802 114.554 0.026 0.000 2.824 258 T HA 0.393 4.743 4.350 0.000 0.000 0.282 258 T C -1.136 173.287 174.700 -0.462 0.000 0.993 258 T CA -0.665 61.356 62.100 -0.132 0.000 0.967 258 T CB 0.465 69.199 68.868 -0.224 0.000 0.960 258 T HN 0.330 nan 8.240 nan 0.000 0.441 259 Y N 1.828 122.059 120.300 -0.115 0.000 2.376 259 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 259 Y C -0.019 175.807 175.900 -0.124 0.000 0.965 259 Y CA -1.192 56.859 58.100 -0.082 0.000 1.078 259 Y CB 1.337 39.815 38.460 0.031 0.000 1.193 259 Y HN 0.463 nan 8.280 nan 0.000 0.452 260 I N 3.405 123.962 120.570 -0.020 0.000 2.447 260 I HA 0.490 4.660 4.170 0.000 0.000 0.287 260 I C -1.130 175.017 176.117 0.050 0.000 1.023 260 I CA -0.581 60.706 61.300 -0.021 0.000 1.083 260 I CB 1.600 39.542 38.000 -0.096 0.000 1.245 260 I HN 0.610 nan 8.210 nan 0.000 0.434 261 C N 4.957 124.289 119.300 0.055 0.000 2.782 261 C HA 0.959 5.419 4.460 0.000 0.000 0.328 261 C C 0.064 175.049 174.990 -0.008 0.000 1.145 261 C CA 0.362 59.412 59.018 0.054 0.000 1.358 261 C CB 0.688 28.490 27.740 0.104 0.000 1.841 261 C HN 1.101 nan 8.230 nan 0.000 0.477 262 G N 3.697 112.391 108.800 -0.177 0.000 2.350 262 G HA2 0.241 4.201 3.960 0.000 0.000 0.276 262 G HA3 0.241 4.201 3.960 0.000 0.000 0.276 262 G C -1.691 172.794 174.900 -0.693 0.000 1.313 262 G CA -0.844 44.061 45.100 -0.325 0.000 0.903 262 G HN 0.889 nan 8.290 nan 0.000 0.490 263 L N 1.153 122.099 121.223 -0.462 0.000 2.456 263 L HA 0.351 4.691 4.340 0.000 0.000 0.272 263 L C 1.578 178.309 176.870 -0.230 0.000 1.189 263 L CA -0.590 54.018 54.840 -0.386 0.000 0.846 263 L CB 0.566 42.525 42.059 -0.168 0.000 1.111 263 L HN 0.494 nan 8.230 nan 0.000 0.475 264 R N 1.501 121.896 120.500 -0.176 0.000 2.640 264 R HA 0.128 4.468 4.340 0.000 0.000 0.270 264 R C 0.813 177.075 176.300 -0.064 0.000 1.024 264 R CA 1.218 57.267 56.100 -0.086 0.000 1.085 264 R CB 0.335 30.608 30.300 -0.045 0.000 0.963 264 R HN 0.955 nan 8.270 nan 0.000 0.426 265 G N 2.983 111.760 108.800 -0.038 0.000 2.421 265 G HA2 -0.249 3.711 3.960 0.000 0.000 0.188 265 G HA3 -0.249 3.711 3.960 0.000 0.000 0.188 265 G C 0.831 175.715 174.900 -0.026 0.000 1.001 265 G CA 0.336 45.414 45.100 -0.037 0.000 0.693 265 G HN 0.610 nan 8.290 nan 0.000 0.479 266 M N -0.149 119.444 119.600 -0.012 0.000 2.388 266 M HA 0.414 4.894 4.480 0.000 0.000 0.265 266 M C 1.808 178.143 176.300 0.057 0.000 1.088 266 M CA 1.718 57.028 55.300 0.016 0.000 1.134 266 M CB -0.536 32.077 32.600 0.023 0.000 1.384 266 M HN 0.182 nan 8.290 nan 0.000 0.447 267 E N 2.152 122.397 120.200 0.074 0.000 2.058 267 E HA -0.229 4.121 4.350 0.000 0.000 0.194 267 E C 2.118 178.800 176.600 0.137 0.000 0.997 267 E CA 1.960 58.441 56.400 0.135 0.000 0.801 267 E CB -0.299 29.487 29.700 0.142 0.000 0.746 267 E HN 0.745 nan 8.360 nan 0.000 0.450 268 E N 0.452 120.705 120.200 0.088 0.000 2.085 268 E HA -0.178 4.172 4.350 0.000 0.000 0.194 268 E C 2.255 178.897 176.600 0.070 0.000 0.994 268 E CA 1.468 57.913 56.400 0.076 0.000 0.801 268 E CB -0.512 29.214 29.700 0.043 0.000 0.743 268 E HN 0.265 nan 8.360 nan 0.000 0.453 269 G N 1.489 110.322 108.800 0.056 0.000 2.422 269 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 269 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 269 G C 1.697 176.629 174.900 0.054 0.000 1.140 269 G CA 0.685 45.813 45.100 0.046 0.000 0.775 269 G HN 0.215 nan 8.290 nan 0.000 0.545 270 I N 0.804 121.427 120.570 0.087 0.000 2.252 270 I HA -0.104 4.066 4.170 0.000 0.000 0.245 270 I C 2.190 178.355 176.117 0.080 0.000 1.102 270 I CA 1.000 62.361 61.300 0.100 0.000 1.385 270 I CB -0.093 38.011 38.000 0.173 0.000 1.064 270 I HN 0.023 nan 8.210 nan 0.000 0.414 271 D N 1.030 121.524 120.400 0.156 0.000 2.144 271 D HA -0.121 4.519 4.640 0.000 0.000 0.200 271 D C 2.265 178.579 176.300 0.024 0.000 0.978 271 D CA 1.458 55.567 54.000 0.182 0.000 0.833 271 D CB -0.131 40.853 40.800 0.306 0.000 0.961 271 D HN 0.314 nan 8.370 nan 0.000 0.470 272 A N 1.019 123.854 122.820 0.026 0.000 1.908 272 A HA -0.088 4.232 4.320 0.000 0.000 0.218 272 A C 2.300 179.839 177.584 -0.075 0.000 1.181 272 A CA 2.279 54.309 52.037 -0.011 0.000 0.627 272 A CB -0.657 18.346 19.000 0.005 0.000 0.818 272 A HN 0.243 nan 8.150 nan 0.000 0.445 273 A N -0.329 122.438 122.820 -0.087 0.000 1.873 273 A HA 0.010 4.330 4.320 0.000 0.000 0.215 273 A C 2.143 179.590 177.584 -0.229 0.000 1.186 273 A CA 1.441 53.409 52.037 -0.116 0.000 0.616 273 A CB -0.600 18.358 19.000 -0.069 0.000 0.823 273 A HN 0.458 nan 8.150 nan 0.000 0.442 274 L N -0.645 120.345 121.223 -0.388 0.000 2.201 274 L HA -0.114 4.226 4.340 0.000 0.000 0.212 274 L C 2.845 179.260 176.870 -0.758 0.000 1.105 274 L CA 1.219 55.626 54.840 -0.721 0.000 0.775 274 L CB -0.350 40.913 42.059 -1.326 0.000 0.913 274 L HN 0.490 nan 8.230 nan 0.000 0.440 275 S N -0.056 115.353 115.700 -0.484 0.000 2.356 275 S HA -0.172 4.298 4.470 0.000 0.000 0.223 275 S C 2.174 176.627 174.600 -0.245 0.000 1.032 275 S CA 1.273 59.346 58.200 -0.212 0.000 1.005 275 S CB -0.053 63.135 63.200 -0.020 0.000 0.867 275 S HN 0.444 nan 8.310 nan 0.000 0.449 276 A N 1.137 123.831 122.820 -0.210 0.000 1.933 276 A HA 0.186 4.506 4.320 0.000 0.000 0.218 276 A C 2.397 179.846 177.584 -0.225 0.000 1.175 276 A CA 1.863 53.798 52.037 -0.170 0.000 0.628 276 A CB -1.216 17.714 19.000 -0.116 0.000 0.814 276 A HN 0.714 nan 8.150 nan 0.000 0.444 277 A N -0.202 122.435 122.820 -0.305 0.000 1.872 277 A HA 0.247 4.567 4.320 0.000 0.000 0.214 277 A C 2.517 179.697 177.584 -0.673 0.000 1.187 277 A CA 1.860 53.694 52.037 -0.339 0.000 0.614 277 A CB -1.050 17.806 19.000 -0.239 0.000 0.826 277 A HN 1.024 nan 8.150 nan 0.000 0.442 278 A N 0.022 122.199 122.820 -1.073 0.000 1.902 278 A HA 0.135 4.455 4.320 0.000 0.000 0.217 278 A C 2.478 179.693 177.584 -0.614 0.000 1.181 278 A CA 2.099 53.267 52.037 -1.449 0.000 0.623 278 A CB -1.045 17.166 19.000 -1.315 0.000 0.818 278 A HN 1.118 nan 8.150 nan 0.000 0.443 279 A N -0.024 122.570 122.820 -0.378 0.000 1.978 279 A HA -0.202 4.118 4.320 0.000 0.000 0.220 279 A C 2.026 179.530 177.584 -0.132 0.000 1.170 279 A CA 1.851 53.772 52.037 -0.194 0.000 0.636 279 A CB -0.469 18.448 19.000 -0.140 0.000 0.810 279 A HN 0.596 nan 8.150 nan 0.000 0.448 280 K N -0.307 120.010 120.400 -0.139 0.000 2.209 280 K HA -0.123 4.197 4.320 0.000 0.000 0.204 280 K C 0.869 177.461 176.600 -0.013 0.000 1.048 280 K CA 1.421 57.673 56.287 -0.059 0.000 0.940 280 K CB -0.075 32.402 32.500 -0.039 0.000 0.729 280 K HN 0.619 nan 8.250 nan 0.000 0.451 281 E N -0.224 119.972 120.200 -0.007 0.000 2.499 281 E HA 0.096 4.446 4.350 0.000 0.000 0.199 281 E C 0.179 176.804 176.600 0.041 0.000 1.016 281 E CA -0.090 56.349 56.400 0.065 0.000 0.933 281 E CB 0.835 30.652 29.700 0.195 0.000 1.050 281 E HN 0.386 nan 8.360 nan 0.000 0.462 282 G N 1.221 110.018 108.800 -0.006 0.000 2.221 282 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 282 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 282 G C 0.094 174.994 174.900 0.000 0.000 1.041 282 G CA 0.227 45.325 45.100 -0.003 0.000 0.807 282 G HN 0.196 nan 8.290 nan 0.000 0.502 283 V N 0.825 120.714 119.914 -0.041 0.000 2.513 283 V HA 0.723 4.843 4.120 0.000 0.000 0.299 283 V C 0.730 176.780 176.094 -0.073 0.000 1.035 283 V CA -0.028 62.253 62.300 -0.031 0.000 0.889 283 V CB 2.029 33.820 31.823 -0.054 0.000 0.988 283 V HN 0.684 nan 8.190 nan 0.000 0.440 284 T N 1.580 116.127 114.554 -0.012 0.000 2.727 284 T HA 0.128 4.478 4.350 0.000 0.000 0.298 284 T C 0.888 175.597 174.700 0.016 0.000 0.942 284 T CA -0.453 61.639 62.100 -0.013 0.000 0.997 284 T CB 0.533 69.391 68.868 -0.016 0.000 0.917 284 T HN 0.861 nan 8.240 nan 0.000 0.487 285 W N 3.671 124.860 121.300 -0.187 0.000 2.342 285 W HA -0.268 4.392 4.660 -0.000 0.000 0.297 285 W C 1.797 178.254 176.519 -0.104 0.000 1.213 285 W CA 1.702 58.940 57.345 -0.179 0.000 1.251 285 W CB -0.445 28.861 29.460 -0.256 0.000 1.136 285 W HN 0.862 nan 8.180 nan 0.000 0.526 286 S N 0.256 115.790 115.700 -0.277 0.000 2.382 286 S HA -0.231 4.239 4.470 0.000 0.000 0.228 286 S C 1.317 175.705 174.600 -0.353 0.000 1.027 286 S CA 1.712 59.696 58.200 -0.361 0.000 0.991 286 S CB -0.743 62.364 63.200 -0.156 0.000 0.823 286 S HN 0.186 nan 8.310 nan 0.000 0.469 287 D N 0.139 120.409 120.400 -0.218 0.000 2.137 287 D HA 0.008 4.648 4.640 0.000 0.000 0.202 287 D C 1.663 177.847 176.300 -0.194 0.000 0.970 287 D CA 0.963 54.865 54.000 -0.164 0.000 0.837 287 D CB -0.523 40.235 40.800 -0.070 0.000 0.981 287 D HN 0.509 nan 8.370 nan 0.000 0.475 288 Y N 1.692 121.805 120.300 -0.312 0.000 2.181 288 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 288 Y C 2.522 178.103 175.900 -0.532 0.000 1.146 288 Y CA 1.823 59.756 58.100 -0.278 0.000 1.164 288 Y CB -0.057 38.363 38.460 -0.066 0.000 0.982 288 Y HN -0.067 nan 8.280 nan 0.000 0.515 289 Q N 0.267 119.534 119.800 -0.888 0.000 2.124 289 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 289 Q C 2.040 177.642 176.000 -0.664 0.000 0.977 289 Q CA 1.806 56.916 55.803 -1.155 0.000 0.850 289 Q CB -0.067 27.678 28.738 -1.656 0.000 0.901 289 Q HN 0.453 nan 8.270 nan 0.000 0.429 290 K N 0.197 120.310 120.400 -0.478 0.000 2.057 290 K HA -0.147 4.173 4.320 0.000 0.000 0.207 290 K C 1.730 178.168 176.600 -0.269 0.000 1.049 290 K CA 1.464 57.570 56.287 -0.302 0.000 0.931 290 K CB 0.014 32.380 32.500 -0.223 0.000 0.714 290 K HN 0.294 nan 8.250 nan 0.000 0.440 291 D N 1.078 121.290 120.400 -0.314 0.000 2.117 291 D HA -0.136 4.504 4.640 0.000 0.000 0.197 291 D C 1.982 178.104 176.300 -0.296 0.000 0.987 291 D CA 0.956 54.780 54.000 -0.294 0.000 0.829 291 D CB -0.131 40.457 40.800 -0.354 0.000 0.961 291 D HN 0.140 nan 8.370 nan 0.000 0.460 292 L N 0.633 121.637 121.223 -0.364 0.000 2.046 292 L HA -0.171 4.169 4.340 0.000 0.000 0.208 292 L C 2.429 179.211 176.870 -0.146 0.000 1.077 292 L CA 1.175 55.871 54.840 -0.240 0.000 0.747 292 L CB -0.243 41.713 42.059 -0.172 0.000 0.896 292 L HN -0.019 nan 8.230 nan 0.000 0.432 293 K N 0.221 120.535 120.400 -0.143 0.000 2.026 293 K HA -0.241 4.079 4.320 0.000 0.000 0.208 293 K C 2.167 178.709 176.600 -0.096 0.000 1.048 293 K CA 1.488 57.729 56.287 -0.076 0.000 0.929 293 K CB -0.127 32.333 32.500 -0.065 0.000 0.713 293 K HN 0.105 nan 8.250 nan 0.000 0.439 294 K N 0.804 121.137 120.400 -0.111 0.000 2.097 294 K HA -0.113 4.207 4.320 0.000 0.000 0.206 294 K C 1.778 178.330 176.600 -0.080 0.000 1.049 294 K CA 1.340 57.574 56.287 -0.088 0.000 0.933 294 K CB -0.047 32.395 32.500 -0.096 0.000 0.717 294 K HN 0.148 nan 8.250 nan 0.000 0.442 295 A N -0.047 122.711 122.820 -0.104 0.000 2.235 295 A HA 0.187 4.508 4.320 0.000 0.000 0.208 295 A C 1.220 178.759 177.584 -0.075 0.000 1.172 295 A CA 0.761 52.746 52.037 -0.086 0.000 0.786 295 A CB -0.478 18.455 19.000 -0.112 0.000 0.804 295 A HN 0.541 nan 8.150 nan 0.000 0.479 296 G N -0.653 108.085 108.800 -0.103 0.000 2.182 296 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 296 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 296 G C 0.677 175.428 174.900 -0.248 0.000 1.042 296 G CA 0.475 45.504 45.100 -0.119 0.000 0.775 296 G HN 0.546 nan 8.290 nan 0.000 0.501 297 R N -1.394 118.902 120.500 -0.340 0.000 2.437 297 R HA 0.165 4.505 4.340 0.000 0.000 0.257 297 R C 0.159 176.299 176.300 -0.267 0.000 0.927 297 R CA -0.249 55.579 56.100 -0.452 0.000 1.078 297 R CB 0.668 30.719 30.300 -0.414 0.000 1.161 297 R HN 0.458 nan 8.270 nan 0.000 0.529 298 W N 1.906 122.882 121.300 -0.539 0.000 2.463 298 W HA 0.288 4.949 4.660 0.000 0.000 0.316 298 W C -1.557 174.704 176.519 -0.429 0.000 1.004 298 W CA -0.566 56.595 57.345 -0.306 0.000 1.309 298 W CB 0.854 30.224 29.460 -0.149 0.000 1.288 298 W HN 0.084 nan 8.180 nan 0.000 0.423 299 H N 3.172 121.958 119.070 -0.474 0.000 2.481 299 H HA 0.534 5.090 4.556 0.000 0.000 0.333 299 H C -0.440 174.730 175.328 -0.264 0.000 1.066 299 H CA -0.585 55.282 56.048 -0.300 0.000 1.209 299 H CB 1.989 31.530 29.762 -0.370 0.000 1.445 299 H HN -0.001 nan 8.280 nan 0.000 0.488 300 V N 2.531 122.454 119.914 0.015 0.000 2.638 300 V HA 0.348 4.468 4.120 0.000 0.000 0.306 300 V C -0.293 175.862 176.094 0.101 0.000 1.052 300 V CA -0.820 61.500 62.300 0.032 0.000 0.885 300 V CB 2.059 33.920 31.823 0.063 0.000 0.999 300 V HN 0.874 nan 8.190 nan 0.000 0.424 301 E N 2.973 123.241 120.200 0.112 0.000 2.621 301 E HA 0.463 4.813 4.350 0.000 0.000 0.263 301 E C -0.803 175.885 176.600 0.146 0.000 1.033 301 E CA -0.321 56.170 56.400 0.151 0.000 0.778 301 E CB 1.362 31.172 29.700 0.183 0.000 1.426 301 E HN 0.882 nan 8.360 nan 0.000 0.394 302 T N 0.569 115.181 114.554 0.096 0.000 2.912 302 T HA 0.721 5.071 4.350 0.000 0.000 0.288 302 T C -0.466 174.264 174.700 0.050 0.000 1.030 302 T CA -0.565 61.502 62.100 -0.055 0.000 1.020 302 T CB 1.024 69.851 68.868 -0.068 0.000 1.056 302 T HN 0.377 nan 8.240 nan 0.000 0.480 303 Y N 0.000 120.307 120.300 0.012 0.000 2.660 303 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 303 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758