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 1nws_1_D DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 22 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 22 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 23 K N 2.906 123.384 120.400 0.130 0.000 2.326 23 K HA 0.498 4.818 4.320 0.000 0.000 0.275 23 K C -0.715 175.875 176.600 -0.017 0.000 1.018 23 K CA -0.611 55.675 56.287 -0.002 0.000 0.962 23 K CB 0.991 33.323 32.500 -0.281 0.000 0.953 23 K HN 0.374 nan 8.250 nan 0.000 0.475 24 L N 4.144 125.377 121.223 0.017 0.000 2.457 24 L HA 0.212 4.553 4.340 0.000 0.000 0.252 24 L C -1.272 175.601 176.870 0.004 0.000 1.132 24 L CA -0.589 54.259 54.840 0.013 0.000 0.938 24 L CB 1.173 43.259 42.059 0.045 0.000 1.246 24 L HN 0.288 nan 8.230 nan 0.000 0.476 25 V N 3.178 123.045 119.914 -0.079 0.000 2.439 25 V HA 0.208 4.328 4.120 0.000 0.000 0.271 25 V C 0.219 176.331 176.094 0.030 0.000 1.040 25 V CA -0.107 62.150 62.300 -0.071 0.000 1.002 25 V CB 0.412 32.126 31.823 -0.182 0.000 1.000 25 V HN 0.776 nan 8.190 nan 0.000 0.477 26 c N 5.486 124.085 118.600 -0.001 0.000 2.379 26 c HA 0.597 5.168 4.570 0.000 0.000 0.323 26 c C -0.207 173.838 174.090 -0.076 0.000 1.262 26 c CA -1.172 55.167 56.329 0.017 0.000 1.581 26 c CB 0.538 43.041 42.510 -0.011 0.000 2.221 26 c HN 0.747 nan 8.230 nan 0.000 0.497 27 Y N 1.226 121.488 120.300 -0.064 0.000 2.334 27 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 27 Y C -0.091 175.574 175.900 -0.392 0.000 1.130 27 Y CA 0.027 57.975 58.100 -0.252 0.000 1.163 27 Y CB 0.798 38.957 38.460 -0.502 0.000 1.207 27 Y HN 0.710 nan 8.280 nan 0.000 0.471 28 Y N 2.638 122.718 120.300 -0.368 0.000 2.376 28 Y HA 0.479 5.030 4.550 0.000 0.000 0.340 28 Y C -0.562 174.867 175.900 -0.785 0.000 0.965 28 Y CA -1.197 56.598 58.100 -0.507 0.000 1.078 28 Y CB 1.376 39.624 38.460 -0.352 0.000 1.193 28 Y HN 0.618 nan 8.280 nan 0.000 0.452 29 T N 1.497 114.915 114.554 -1.893 0.000 2.758 29 T HA 0.263 4.613 4.350 0.000 0.000 0.285 29 T C 0.946 174.385 174.700 -2.101 0.000 0.981 29 T CA -0.100 60.759 62.100 -2.068 0.000 0.965 29 T CB 1.214 68.474 68.868 -2.680 0.000 0.927 29 T HN 0.757 nan 8.240 nan 0.000 0.448 30 S N 2.312 117.183 115.700 -1.381 0.000 2.419 30 S HA -0.152 4.318 4.470 0.000 0.000 0.233 30 S C 1.582 175.827 174.600 -0.591 0.000 1.016 30 S CA 0.825 58.557 58.200 -0.779 0.000 0.974 30 S CB -1.018 61.990 63.200 -0.321 0.000 0.786 30 S HN 1.016 nan 8.310 nan 0.000 0.492 31 W N 2.808 123.819 121.300 -0.482 0.000 2.937 31 W HA 0.273 4.933 4.660 0.000 0.000 0.245 31 W C 1.793 178.078 176.519 -0.390 0.000 1.306 31 W CA 0.275 57.413 57.345 -0.345 0.000 1.470 31 W CB -0.880 28.536 29.460 -0.074 0.000 1.132 31 W HN 0.340 nan 8.180 nan 0.000 0.675 32 S N 0.970 116.177 115.700 -0.821 0.000 2.555 32 S HA -0.245 4.225 4.470 0.000 0.000 0.230 32 S C 1.770 176.120 174.600 -0.416 0.000 0.978 32 S CA 0.982 58.842 58.200 -0.566 0.000 0.934 32 S CB -0.782 61.982 63.200 -0.727 0.000 0.766 32 S HN 0.724 nan 8.310 nan 0.000 0.533 33 Q N -0.037 119.369 119.800 -0.656 0.000 2.167 33 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 33 Q C 1.098 176.944 176.000 -0.257 0.000 0.970 33 Q CA 1.197 56.533 55.803 -0.778 0.000 0.855 33 Q CB -0.768 27.182 28.738 -1.313 0.000 0.911 33 Q HN 0.653 nan 8.270 nan 0.000 0.438 34 Y N 1.288 121.624 120.300 0.061 0.000 2.546 34 Y HA 0.189 4.739 4.550 0.000 0.000 0.287 34 Y C 0.592 176.600 175.900 0.181 0.000 1.158 34 Y CA -0.364 57.836 58.100 0.165 0.000 1.307 34 Y CB -0.113 38.461 38.460 0.191 0.000 1.036 34 Y HN -0.016 nan 8.280 nan 0.000 0.532 35 R N 2.144 122.810 120.500 0.278 0.000 2.585 35 R HA -0.032 4.308 4.340 0.000 0.000 0.275 35 R C 0.345 176.847 176.300 0.336 0.000 1.018 35 R CA 0.009 56.292 56.100 0.304 0.000 1.072 35 R CB 0.321 30.805 30.300 0.305 0.000 0.953 35 R HN 0.395 nan 8.270 nan 0.000 0.419 36 E N 0.605 120.997 120.200 0.319 0.000 2.438 36 E HA -0.011 4.339 4.350 0.000 0.000 0.261 36 E C 1.113 177.955 176.600 0.402 0.000 1.103 36 E CA 0.804 57.373 56.400 0.281 0.000 0.959 36 E CB 0.440 30.223 29.700 0.139 0.000 0.958 36 E HN 0.717 nan 8.360 nan 0.000 0.447 37 G N 3.169 112.156 108.800 0.310 0.000 2.660 37 G HA2 -0.410 3.550 3.960 0.000 0.000 0.338 37 G HA3 -0.410 3.550 3.960 0.000 0.000 0.338 37 G C 0.546 175.644 174.900 0.331 0.000 1.336 37 G CA 0.647 45.944 45.100 0.328 0.000 0.990 37 G HN 0.756 nan 8.290 nan 0.000 0.537 38 D N 1.293 121.875 120.400 0.304 0.000 2.354 38 D HA -0.024 4.617 4.640 0.000 0.000 0.216 38 D C 2.369 178.656 176.300 -0.022 0.000 0.970 38 D CA 1.551 55.599 54.000 0.081 0.000 0.905 38 D CB -0.895 39.878 40.800 -0.045 0.000 0.903 38 D HN 0.603 nan 8.370 nan 0.000 0.508 39 G N 0.516 109.396 108.800 0.133 0.000 2.422 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 39 G C 0.872 175.984 174.900 0.353 0.000 1.146 39 G CA 0.362 45.566 45.100 0.175 0.000 0.769 39 G HN 0.319 nan 8.290 nan 0.000 0.547 40 S N -0.585 115.322 115.700 0.344 0.000 2.626 40 S HA 0.149 4.619 4.470 0.000 0.000 0.303 40 S C -0.129 174.644 174.600 0.287 0.000 1.256 40 S CA -0.180 58.195 58.200 0.291 0.000 1.069 40 S CB -0.238 63.178 63.200 0.359 0.000 0.807 40 S HN 0.449 nan 8.310 nan 0.000 0.500 41 C N 7.206 126.497 119.300 -0.014 0.000 2.431 41 C HA 0.800 5.260 4.460 0.000 0.000 0.321 41 C C -1.184 173.695 174.990 -0.184 0.000 1.202 41 C CA -0.841 58.026 59.018 -0.253 0.000 1.398 41 C CB -0.393 26.871 27.740 -0.793 0.000 2.047 41 C HN 0.847 nan 8.230 nan 0.000 0.465 42 F N 5.223 125.116 119.950 -0.095 0.000 2.561 42 F HA 0.493 5.020 4.527 0.000 0.000 0.321 42 F C -1.500 174.119 175.800 -0.302 0.000 1.065 42 F CA -1.928 56.011 58.000 -0.103 0.000 0.934 42 F CB 1.601 40.572 39.000 -0.049 0.000 1.215 42 F HN 0.358 nan 8.300 nan 0.000 0.471 43 P HA -0.222 nan 4.420 nan 0.000 0.217 43 P C 1.041 178.229 177.300 -0.187 0.000 1.151 43 P CA 1.798 64.612 63.100 -0.477 0.000 0.849 43 P CB 0.049 31.533 31.700 -0.360 0.000 0.787 44 D N -0.768 119.598 120.400 -0.057 0.000 2.350 44 D HA -0.075 4.565 4.640 0.000 0.000 0.216 44 D C 1.300 177.609 176.300 0.016 0.000 0.968 44 D CA 0.877 54.861 54.000 -0.028 0.000 0.894 44 D CB -0.570 40.219 40.800 -0.018 0.000 0.909 44 D HN 0.147 nan 8.370 nan 0.000 0.520 45 A N 0.253 123.101 122.820 0.046 0.000 2.275 45 A HA 0.287 4.608 4.320 0.000 0.000 0.212 45 A C 1.026 178.739 177.584 0.216 0.000 1.201 45 A CA -0.375 51.744 52.037 0.137 0.000 0.843 45 A CB -0.166 18.939 19.000 0.175 0.000 0.873 45 A HN 0.193 nan 8.150 nan 0.000 0.492 46 L N 0.457 121.731 121.223 0.085 0.000 2.334 46 L HA 0.270 4.610 4.340 0.000 0.000 0.277 46 L C -0.244 176.595 176.870 -0.051 0.000 1.075 46 L CA -0.859 54.003 54.840 0.036 0.000 0.804 46 L CB 0.996 42.978 42.059 -0.129 0.000 1.174 46 L HN 0.132 nan 8.230 nan 0.000 0.438 47 D N 2.197 122.485 120.400 -0.187 0.000 2.338 47 D HA 0.031 4.672 4.640 0.000 0.000 0.255 47 D C 1.276 177.461 176.300 -0.191 0.000 1.237 47 D CA -0.316 53.608 54.000 -0.127 0.000 0.883 47 D CB 0.938 41.651 40.800 -0.145 0.000 1.087 47 D HN 0.504 nan 8.370 nan 0.000 0.485 48 R N 2.746 123.114 120.500 -0.219 0.000 2.193 48 R HA -0.114 4.226 4.340 0.000 0.000 0.229 48 R C 0.926 176.920 176.300 -0.510 0.000 1.110 48 R CA 1.201 57.058 56.100 -0.405 0.000 0.988 48 R CB -0.373 29.590 30.300 -0.562 0.000 0.871 48 R HN 0.301 nan 8.270 nan 0.000 0.458 49 F N -0.053 119.854 119.950 -0.071 0.000 2.749 49 F HA 0.203 4.730 4.527 0.000 0.000 0.300 49 F C 1.636 177.398 175.800 -0.064 0.000 1.103 49 F CA -0.540 57.427 58.000 -0.055 0.000 1.342 49 F CB 0.067 39.048 39.000 -0.032 0.000 1.098 49 F HN -0.049 nan 8.300 nan 0.000 0.586 50 L N -0.272 120.957 121.223 0.011 0.000 1.994 50 L HA -0.084 4.256 4.340 0.000 0.000 0.208 50 L C 0.820 177.667 176.870 -0.039 0.000 1.071 50 L CA 1.387 56.196 54.840 -0.052 0.000 0.745 50 L CB -0.305 41.610 42.059 -0.241 0.000 0.892 50 L HN 0.086 nan 8.230 nan 0.000 0.431 51 c N -2.001 116.559 118.600 -0.068 0.000 2.505 51 c HA 0.509 5.079 4.570 0.000 0.000 0.358 51 c C 1.905 175.990 174.090 -0.008 0.000 1.226 51 c CA -0.013 56.300 56.329 -0.026 0.000 1.900 51 c CB 1.295 43.781 42.510 -0.041 0.000 2.306 51 c HN 0.576 nan 8.230 nan 0.000 0.512 52 T N -2.286 112.300 114.554 0.052 0.000 3.044 52 T HA 0.114 4.464 4.350 0.000 0.000 0.255 52 T C 0.123 174.768 174.700 -0.091 0.000 1.073 52 T CA 0.954 63.074 62.100 0.034 0.000 1.125 52 T CB -0.212 68.751 68.868 0.160 0.000 0.908 52 T HN 0.788 nan 8.240 nan 0.000 0.480 53 H N -0.383 118.653 119.070 -0.056 0.000 2.771 53 H HA 0.683 5.239 4.556 0.000 0.000 0.361 53 H C -1.143 174.152 175.328 -0.055 0.000 1.108 53 H CA -0.996 55.030 56.048 -0.037 0.000 1.201 53 H CB 1.571 31.313 29.762 -0.033 0.000 1.681 53 H HN 0.180 nan 8.280 nan 0.000 0.534 54 I N 3.970 124.576 120.570 0.061 0.000 2.466 54 I HA 0.342 4.512 4.170 0.000 0.000 0.289 54 I C -0.544 175.588 176.117 0.026 0.000 1.026 54 I CA -0.500 60.802 61.300 0.004 0.000 1.078 54 I CB 1.600 39.587 38.000 -0.023 0.000 1.249 54 I HN 0.384 nan 8.210 nan 0.000 0.429 55 I N 5.991 126.499 120.570 -0.103 0.000 2.354 55 I HA 0.249 4.419 4.170 0.000 0.000 0.292 55 I C -0.835 175.283 176.117 0.001 0.000 0.989 55 I CA -0.810 60.419 61.300 -0.119 0.000 1.188 55 I CB 1.517 39.214 38.000 -0.506 0.000 1.342 55 I HN 0.464 nan 8.210 nan 0.000 0.457 56 Y N 5.385 125.691 120.300 0.009 0.000 2.336 56 Y HA 0.327 4.877 4.550 0.000 0.000 0.335 56 Y C -0.086 175.799 175.900 -0.025 0.000 1.046 56 Y CA 0.164 58.312 58.100 0.080 0.000 1.198 56 Y CB 1.066 39.649 38.460 0.205 0.000 1.182 56 Y HN 0.495 nan 8.280 nan 0.000 0.502 57 S N 6.402 121.813 115.700 -0.482 0.000 2.532 57 S HA 0.638 5.108 4.470 0.000 0.000 0.299 57 S C -1.448 172.810 174.600 -0.569 0.000 1.105 57 S CA -0.503 57.269 58.200 -0.713 0.000 1.018 57 S CB 0.662 62.993 63.200 -1.449 0.000 1.021 57 S HN 0.519 nan 8.310 nan 0.000 0.483 58 F N 0.981 120.958 119.950 0.044 0.000 2.620 58 F HA 0.769 5.296 4.527 0.000 0.000 0.320 58 F C 0.293 176.240 175.800 0.245 0.000 1.069 58 F CA -0.974 57.098 58.000 0.119 0.000 0.953 58 F CB 1.383 40.370 39.000 -0.021 0.000 1.322 58 F HN 0.606 nan 8.300 nan 0.000 0.479 59 A N 1.585 124.712 122.820 0.511 0.000 2.303 59 A HA 0.615 4.935 4.320 0.000 0.000 0.317 59 A C -0.558 177.317 177.584 0.485 0.000 1.149 59 A CA -0.456 51.862 52.037 0.467 0.000 0.822 59 A CB 0.848 20.019 19.000 0.284 0.000 1.131 59 A HN 0.742 nan 8.150 nan 0.000 0.493 60 N N 0.078 119.096 118.700 0.529 0.000 2.538 60 N HA 0.627 5.367 4.740 0.000 0.000 0.292 60 N C -0.990 174.669 175.510 0.247 0.000 1.262 60 N CA -0.489 52.878 53.050 0.528 0.000 0.976 60 N CB 0.640 39.382 38.487 0.426 0.000 1.161 60 N HN 0.495 nan 8.380 nan 0.000 0.598 61 I N 0.524 121.190 120.570 0.160 0.000 2.497 61 I HA 0.238 4.408 4.170 0.000 0.000 0.284 61 I C -0.936 175.140 176.117 -0.069 0.000 1.060 61 I CA -0.467 60.831 61.300 -0.003 0.000 1.071 61 I CB 1.697 39.586 38.000 -0.185 0.000 1.216 61 I HN 0.267 nan 8.210 nan 0.000 0.442 62 S N 4.969 120.661 115.700 -0.013 0.000 2.502 62 S HA 0.399 4.869 4.470 0.000 0.000 0.304 62 S C 0.242 174.868 174.600 0.044 0.000 1.097 62 S CA -0.543 57.639 58.200 -0.030 0.000 1.045 62 S CB 1.309 64.487 63.200 -0.037 0.000 1.019 62 S HN 0.735 nan 8.310 nan 0.000 0.481 63 N N 2.695 121.408 118.700 0.021 0.000 2.735 63 N HA -0.153 4.587 4.740 0.000 0.000 0.248 63 N C -0.929 174.708 175.510 0.212 0.000 1.083 63 N CA 1.099 54.200 53.050 0.085 0.000 0.703 63 N CB -1.063 37.461 38.487 0.062 0.000 1.005 63 N HN 0.830 nan 8.380 nan 0.000 0.550 64 D N -1.852 118.602 120.400 0.089 0.000 2.837 64 D HA -0.208 4.432 4.640 0.000 0.000 0.230 64 D C -0.279 176.069 176.300 0.081 0.000 1.152 64 D CA 1.308 55.338 54.000 0.051 0.000 0.736 64 D CB -1.549 39.270 40.800 0.031 0.000 1.084 64 D HN 0.666 nan 8.370 nan 0.000 0.429 65 H N -0.843 118.277 119.070 0.083 0.000 2.600 65 H HA 0.536 5.092 4.556 0.000 0.000 0.357 65 H C 0.046 175.432 175.328 0.096 0.000 1.106 65 H CA -0.960 55.161 56.048 0.121 0.000 1.193 65 H CB 1.322 31.130 29.762 0.077 0.000 1.594 65 H HN 0.028 nan 8.280 nan 0.000 0.526 66 I N 2.273 122.952 120.570 0.181 0.000 2.683 66 I HA 0.119 4.289 4.170 0.000 0.000 0.286 66 I C -0.258 175.650 176.117 -0.348 0.000 1.175 66 I CA 0.802 62.071 61.300 -0.052 0.000 1.429 66 I CB -0.135 37.734 38.000 -0.218 0.000 1.371 66 I HN 0.700 nan 8.210 nan 0.000 0.569 67 D N 3.864 124.112 120.400 -0.253 0.000 2.583 67 D HA 0.415 5.055 4.640 0.000 0.000 0.248 67 D C -0.856 175.529 176.300 0.142 0.000 1.209 67 D CA -0.132 53.823 54.000 -0.076 0.000 0.848 67 D CB 1.574 42.417 40.800 0.073 0.000 1.431 67 D HN 0.667 nan 8.370 nan 0.000 0.436 68 T N -1.180 113.574 114.554 0.335 0.000 2.748 68 T HA 0.060 4.410 4.350 0.000 0.000 0.304 68 T C 0.368 175.286 174.700 0.363 0.000 1.041 68 T CA -0.282 62.049 62.100 0.384 0.000 1.033 68 T CB 0.884 69.894 68.868 0.236 0.000 0.995 68 T HN 0.562 nan 8.240 nan 0.000 0.536 69 W N 0.359 121.794 121.300 0.225 0.000 3.412 69 W HA 0.346 5.006 4.660 0.000 0.000 0.236 69 W C 0.218 176.867 176.519 0.217 0.000 1.030 69 W CA 0.047 57.524 57.345 0.220 0.000 1.850 69 W CB -0.013 29.620 29.460 0.288 0.000 0.979 69 W HN 0.676 nan 8.180 nan 0.000 0.716 70 E N 2.054 122.616 120.200 0.604 0.000 2.283 70 E HA 0.044 4.395 4.350 0.000 0.000 0.278 70 E C 1.422 178.139 176.600 0.195 0.000 1.027 70 E CA -0.271 56.401 56.400 0.453 0.000 0.843 70 E CB 0.179 30.100 29.700 0.367 0.000 1.062 70 E HN 0.210 nan 8.360 nan 0.000 0.401 71 W N 5.154 126.583 121.300 0.215 0.000 2.313 71 W HA -0.239 4.422 4.660 0.000 0.000 0.293 71 W C 0.363 176.954 176.519 0.121 0.000 1.216 71 W CA 1.493 58.922 57.345 0.140 0.000 1.223 71 W CB -0.658 28.879 29.460 0.128 0.000 1.138 71 W HN 0.534 nan 8.180 nan 0.000 0.535 72 N N 0.536 118.627 118.700 -1.014 0.000 2.275 72 N HA -0.039 4.701 4.740 0.000 0.000 0.236 72 N C 0.500 175.713 175.510 -0.495 0.000 1.154 72 N CA 0.136 52.631 53.050 -0.926 0.000 0.866 72 N CB -0.612 36.899 38.487 -1.628 0.000 1.093 72 N HN -0.097 nan 8.380 nan 0.000 0.515 73 D N 1.184 121.355 120.400 -0.381 0.000 2.106 73 D HA -0.132 4.508 4.640 0.000 0.000 0.191 73 D C 1.922 177.602 176.300 -1.034 0.000 0.997 73 D CA 1.128 54.795 54.000 -0.555 0.000 0.834 73 D CB -0.027 40.466 40.800 -0.510 0.000 0.956 73 D HN 0.068 nan 8.370 nan 0.000 0.448 74 V N 1.087 120.500 119.914 -0.835 0.000 2.278 74 V HA -0.305 3.815 4.120 0.000 0.000 0.251 74 V C 2.538 178.459 176.094 -0.288 0.000 1.062 74 V CA 2.259 64.215 62.300 -0.575 0.000 1.038 74 V CB -1.031 30.666 31.823 -0.209 0.000 0.646 74 V HN 0.252 nan 8.190 nan 0.000 0.447 75 T N 0.561 114.976 114.554 -0.232 0.000 2.684 75 T HA -0.146 4.205 4.350 0.000 0.000 0.267 75 T C 1.850 176.496 174.700 -0.090 0.000 1.036 75 T CA 1.698 63.723 62.100 -0.126 0.000 1.148 75 T CB -0.343 68.454 68.868 -0.118 0.000 0.863 75 T HN 0.343 nan 8.240 nan 0.000 0.436 76 L N -0.472 120.689 121.223 -0.104 0.000 2.141 76 L HA -0.069 4.271 4.340 0.000 0.000 0.209 76 L C 2.544 179.427 176.870 0.022 0.000 1.094 76 L CA 1.101 55.959 54.840 0.030 0.000 0.763 76 L CB -0.726 41.440 42.059 0.178 0.000 0.908 76 L HN 0.229 nan 8.230 nan 0.000 0.437 77 Y N 0.950 121.104 120.300 -0.242 0.000 2.097 77 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 77 Y C 2.669 178.388 175.900 -0.301 0.000 1.152 77 Y CA 1.094 58.983 58.100 -0.351 0.000 1.136 77 Y CB -1.449 36.821 38.460 -0.318 0.000 0.975 77 Y HN 0.111 nan 8.280 nan 0.000 0.498 78 G N -0.894 107.891 108.800 -0.024 0.000 2.422 78 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 78 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 78 G C 1.867 176.714 174.900 -0.088 0.000 1.146 78 G CA 0.842 45.894 45.100 -0.081 0.000 0.769 78 G HN 0.350 nan 8.290 nan 0.000 0.547 79 M N -0.393 119.171 119.600 -0.060 0.000 2.117 79 M HA -0.005 4.475 4.480 0.000 0.000 0.262 79 M C 2.351 178.597 176.300 -0.090 0.000 1.065 79 M CA 1.224 56.489 55.300 -0.058 0.000 1.114 79 M CB -0.069 32.521 32.600 -0.017 0.000 1.361 79 M HN 0.306 nan 8.290 nan 0.000 0.408 80 L N 0.628 121.793 121.223 -0.097 0.000 2.044 80 L HA -0.132 4.209 4.340 0.000 0.000 0.205 80 L C 1.759 178.534 176.870 -0.159 0.000 1.075 80 L CA 1.855 56.621 54.840 -0.123 0.000 0.747 80 L CB -0.953 41.075 42.059 -0.051 0.000 0.903 80 L HN 0.280 nan 8.230 nan 0.000 0.435 81 N N -0.820 117.753 118.700 -0.212 0.000 2.453 81 N HA -0.124 4.617 4.740 0.000 0.000 0.183 81 N C 1.570 176.973 175.510 -0.178 0.000 1.041 81 N CA 1.452 54.358 53.050 -0.241 0.000 0.900 81 N CB -0.276 38.006 38.487 -0.341 0.000 0.961 81 N HN 0.449 nan 8.380 nan 0.000 0.443 82 T N 1.741 116.207 114.554 -0.146 0.000 2.833 82 T HA 0.012 4.362 4.350 0.000 0.000 0.269 82 T C 2.058 176.680 174.700 -0.131 0.000 1.054 82 T CA 0.415 62.443 62.100 -0.120 0.000 1.135 82 T CB -0.088 68.723 68.868 -0.095 0.000 0.869 82 T HN 0.195 nan 8.240 nan 0.000 0.466 83 L N 0.505 121.638 121.223 -0.149 0.000 2.261 83 L HA -0.113 4.228 4.340 0.000 0.000 0.216 83 L C 2.457 179.200 176.870 -0.212 0.000 1.114 83 L CA 1.222 55.952 54.840 -0.183 0.000 0.777 83 L CB -0.454 41.489 42.059 -0.194 0.000 0.910 83 L HN 0.220 nan 8.230 nan 0.000 0.440 84 K N -0.439 119.853 120.400 -0.180 0.000 2.366 84 K HA -0.055 4.265 4.320 0.000 0.000 0.198 84 K C 1.635 178.152 176.600 -0.138 0.000 1.044 84 K CA 0.308 56.495 56.287 -0.168 0.000 0.973 84 K CB -0.043 32.367 32.500 -0.150 0.000 0.767 84 K HN 0.347 nan 8.250 nan 0.000 0.475 85 N N 1.533 120.160 118.700 -0.122 0.000 2.013 85 N HA -0.164 4.577 4.740 0.000 0.000 0.195 85 N C 1.549 177.017 175.510 -0.070 0.000 1.051 85 N CA 1.431 54.429 53.050 -0.086 0.000 0.851 85 N CB -0.221 38.223 38.487 -0.073 0.000 1.044 85 N HN 0.206 nan 8.380 nan 0.000 0.422 86 R N 0.024 120.476 120.500 -0.081 0.000 2.276 86 R HA 0.084 4.425 4.340 0.000 0.000 0.203 86 R C 0.168 176.450 176.300 -0.030 0.000 1.017 86 R CA 0.318 56.403 56.100 -0.025 0.000 1.010 86 R CB -0.069 30.238 30.300 0.011 0.000 0.900 86 R HN 0.106 nan 8.270 nan 0.000 0.469 87 N N 0.360 118.960 118.700 -0.166 0.000 2.664 87 N HA 0.167 4.907 4.740 0.000 0.000 0.257 87 N C -2.399 173.038 175.510 -0.122 0.000 1.108 87 N CA -2.188 50.758 53.050 -0.174 0.000 0.822 87 N CB 1.736 39.914 38.487 -0.516 0.000 1.199 87 N HN -0.238 nan 8.380 nan 0.000 0.529 88 P HA 0.029 nan 4.420 nan 0.000 0.220 88 P C 0.524 177.785 177.300 -0.065 0.000 1.148 88 P CA 1.001 64.066 63.100 -0.058 0.000 0.803 88 P CB 0.487 32.169 31.700 -0.030 0.000 0.782 89 N N -0.858 117.811 118.700 -0.052 0.000 2.331 89 N HA -0.040 4.700 4.740 0.000 0.000 0.180 89 N C 0.446 175.887 175.510 -0.115 0.000 1.019 89 N CA 0.183 53.196 53.050 -0.061 0.000 0.881 89 N CB -0.862 37.613 38.487 -0.021 0.000 0.972 89 N HN 0.089 nan 8.380 nan 0.000 0.435 90 L N 1.253 122.395 121.223 -0.135 0.000 2.584 90 L HA 0.055 4.395 4.340 0.000 0.000 0.272 90 L C 0.119 176.878 176.870 -0.186 0.000 1.195 90 L CA 0.326 55.062 54.840 -0.175 0.000 0.920 90 L CB 0.113 42.054 42.059 -0.197 0.000 1.173 90 L HN -0.113 nan 8.230 nan 0.000 0.489 91 K N 2.745 122.985 120.400 -0.266 0.000 2.123 91 K HA 0.652 4.972 4.320 0.000 0.000 0.259 91 K C -0.776 175.766 176.600 -0.096 0.000 0.960 91 K CA -0.368 55.781 56.287 -0.229 0.000 0.872 91 K CB 1.564 33.798 32.500 -0.442 0.000 1.079 91 K HN 0.728 nan 8.250 nan 0.000 0.440 92 T N 2.978 117.540 114.554 0.014 0.000 2.886 92 T HA 0.630 4.980 4.350 0.000 0.000 0.292 92 T C -1.305 173.556 174.700 0.267 0.000 1.012 92 T CA -0.650 61.527 62.100 0.129 0.000 0.982 92 T CB 0.785 69.700 68.868 0.078 0.000 1.018 92 T HN 0.225 nan 8.240 nan 0.000 0.451 93 L N 2.574 123.955 121.223 0.262 0.000 2.371 93 L HA 0.706 5.047 4.340 0.000 0.000 0.262 93 L C -1.090 175.724 176.870 -0.093 0.000 1.006 93 L CA -0.894 54.031 54.840 0.142 0.000 0.818 93 L CB 1.744 43.884 42.059 0.136 0.000 1.354 93 L HN 0.439 nan 8.230 nan 0.000 0.415 94 L N 0.941 121.914 121.223 -0.416 0.000 2.296 94 L HA 0.661 5.001 4.340 0.000 0.000 0.286 94 L C -0.128 176.695 176.870 -0.078 0.000 1.023 94 L CA 0.201 54.703 54.840 -0.563 0.000 0.812 94 L CB 1.618 43.022 42.059 -1.093 0.000 1.223 94 L HN 0.585 nan 8.230 nan 0.000 0.421 95 S N 4.261 120.030 115.700 0.117 0.000 2.438 95 S HA 0.574 5.045 4.470 0.000 0.000 0.293 95 S C -0.823 174.027 174.600 0.418 0.000 1.141 95 S CA -0.520 57.869 58.200 0.315 0.000 1.080 95 S CB 0.901 64.395 63.200 0.491 0.000 0.978 95 S HN 0.640 nan 8.310 nan 0.000 0.479 96 V N 6.124 126.237 119.914 0.331 0.000 2.483 96 V HA 0.879 4.999 4.120 0.000 0.000 0.295 96 V C 0.758 176.931 176.094 0.132 0.000 1.035 96 V CA 1.163 63.615 62.300 0.254 0.000 0.896 96 V CB 0.628 32.579 31.823 0.213 0.000 0.986 96 V HN 1.286 nan 8.190 nan 0.000 0.447 97 G N 4.181 112.914 108.800 -0.112 0.000 2.214 97 G HA2 0.495 4.455 3.960 0.000 0.000 0.200 97 G HA3 0.495 4.455 3.960 0.000 0.000 0.200 97 G C 0.678 175.145 174.900 -0.722 0.000 1.126 97 G CA 0.219 45.059 45.100 -0.432 0.000 1.284 97 G HN 2.581 nan 8.290 nan 0.000 0.493 98 G N -2.055 105.957 108.800 -1.314 0.000 2.661 98 G HA2 0.136 4.096 3.960 0.000 0.000 0.685 98 G HA3 0.136 4.096 3.960 0.000 0.000 0.685 98 G C 0.339 174.647 174.900 -0.986 0.000 1.298 98 G CA 0.565 44.444 45.100 -2.035 0.000 0.855 98 G HN 1.479 nan 8.290 nan 0.000 0.560 99 W N -0.183 120.824 121.300 -0.487 0.000 2.409 99 W HA 0.106 4.766 4.660 0.000 0.000 0.299 99 W C 2.292 178.731 176.519 -0.133 0.000 1.203 99 W CA 1.036 58.228 57.345 -0.255 0.000 1.298 99 W CB -0.186 29.144 29.460 -0.217 0.000 1.127 99 W HN 0.468 nan 8.180 nan 0.000 0.528 100 N N 0.122 118.867 118.700 0.075 0.000 2.521 100 N HA -0.059 4.681 4.740 0.000 0.000 0.188 100 N C 1.094 176.762 175.510 0.263 0.000 1.146 100 N CA 0.524 53.664 53.050 0.151 0.000 0.893 100 N CB -0.672 37.929 38.487 0.190 0.000 0.975 100 N HN 0.125 nan 8.380 nan 0.000 0.451 101 F N 1.198 121.166 119.950 0.031 0.000 2.039 101 F HA 0.099 4.626 4.527 0.000 0.000 0.294 101 F C 1.183 177.002 175.800 0.031 0.000 1.130 101 F CA 1.561 59.609 58.000 0.080 0.000 1.189 101 F CB -0.025 38.936 39.000 -0.064 0.000 0.983 101 F HN 0.125 nan 8.300 nan 0.000 0.471 102 G N -0.175 108.802 108.800 0.294 0.000 2.768 102 G HA2 -0.116 3.844 3.960 0.000 0.000 0.666 102 G HA3 -0.116 3.844 3.960 0.000 0.000 0.666 102 G C 0.565 175.636 174.900 0.285 0.000 1.162 102 G CA 0.113 45.317 45.100 0.174 0.000 1.226 102 G HN 0.737 nan 8.290 nan 0.000 0.535 103 S N 0.459 116.315 115.700 0.261 0.000 2.444 103 S HA -0.273 4.197 4.470 0.000 0.000 0.244 103 S C 2.167 176.918 174.600 0.252 0.000 1.025 103 S CA 2.001 60.389 58.200 0.314 0.000 0.995 103 S CB -0.123 63.313 63.200 0.392 0.000 0.781 103 S HN 0.673 nan 8.310 nan 0.000 0.496 104 Q N 1.846 121.747 119.800 0.170 0.000 2.020 104 Q HA -0.022 4.319 4.340 0.000 0.000 0.202 104 Q C 2.504 178.544 176.000 0.066 0.000 0.982 104 Q CA 1.621 57.487 55.803 0.106 0.000 0.838 104 Q CB -0.570 28.201 28.738 0.055 0.000 0.899 104 Q HN 0.700 nan 8.270 nan 0.000 0.423 105 R N -0.466 120.060 120.500 0.043 0.000 2.070 105 R HA -0.080 4.260 4.340 0.000 0.000 0.233 105 R C 2.285 178.595 176.300 0.017 0.000 1.137 105 R CA 1.055 57.145 56.100 -0.017 0.000 0.945 105 R CB -0.552 29.640 30.300 -0.181 0.000 0.845 105 R HN 0.137 nan 8.270 nan 0.000 0.430 106 F N 1.633 121.558 119.950 -0.041 0.000 2.154 106 F HA -0.259 4.268 4.527 0.000 0.000 0.301 106 F C 2.721 178.007 175.800 -0.855 0.000 1.087 106 F CA 1.432 59.026 58.000 -0.677 0.000 1.274 106 F CB -0.596 37.522 39.000 -1.469 0.000 1.009 106 F HN -0.034 nan 8.300 nan 0.000 0.485 107 S N -0.368 115.228 115.700 -0.172 0.000 2.343 107 S HA -0.208 4.262 4.470 0.000 0.000 0.219 107 S C 2.192 176.784 174.600 -0.015 0.000 1.033 107 S CA 1.549 59.801 58.200 0.086 0.000 1.014 107 S CB -0.228 63.130 63.200 0.263 0.000 0.915 107 S HN 0.381 nan 8.310 nan 0.000 0.435 108 K N 0.585 120.965 120.400 -0.034 0.000 2.020 108 K HA -0.113 4.207 4.320 0.000 0.000 0.212 108 K C 2.085 178.630 176.600 -0.092 0.000 1.050 108 K CA 1.981 58.232 56.287 -0.060 0.000 0.929 108 K CB -0.540 31.929 32.500 -0.052 0.000 0.714 108 K HN 0.443 nan 8.250 nan 0.000 0.443 109 I N 0.958 121.453 120.570 -0.124 0.000 2.151 109 I HA -0.333 3.837 4.170 0.000 0.000 0.243 109 I C 2.539 178.606 176.117 -0.083 0.000 1.080 109 I CA 1.526 62.739 61.300 -0.145 0.000 1.339 109 I CB -0.480 37.337 38.000 -0.303 0.000 1.039 109 I HN 0.214 nan 8.210 nan 0.000 0.409 110 A N -0.629 122.154 122.820 -0.061 0.000 1.968 110 A HA -0.170 4.150 4.320 0.000 0.000 0.217 110 A C 2.465 180.029 177.584 -0.032 0.000 1.169 110 A CA 1.861 53.936 52.037 0.064 0.000 0.638 110 A CB -0.569 18.577 19.000 0.243 0.000 0.812 110 A HN 0.394 nan 8.150 nan 0.000 0.446 111 S N 0.198 115.761 115.700 -0.229 0.000 2.355 111 S HA -0.096 4.374 4.470 0.000 0.000 0.222 111 S C 1.083 175.560 174.600 -0.204 0.000 1.031 111 S CA 0.391 58.247 58.200 -0.573 0.000 0.993 111 S CB -0.507 62.393 63.200 -0.499 0.000 0.859 111 S HN 0.625 nan 8.310 nan 0.000 0.453 112 N N 1.181 119.821 118.700 -0.100 0.000 2.475 112 N HA 0.046 4.786 4.740 0.000 0.000 0.267 112 N C 0.680 176.190 175.510 0.000 0.000 1.169 112 N CA 0.481 53.511 53.050 -0.033 0.000 0.947 112 N CB 1.254 39.724 38.487 -0.028 0.000 1.061 112 N HN 0.235 nan 8.380 nan 0.000 0.466 113 T N 3.403 117.969 114.554 0.020 0.000 2.788 113 T HA -0.152 4.198 4.350 0.000 0.000 0.268 113 T C 1.447 176.163 174.700 0.027 0.000 1.044 113 T CA 1.410 63.530 62.100 0.033 0.000 1.139 113 T CB 0.105 68.995 68.868 0.036 0.000 0.867 113 T HN 0.541 nan 8.240 nan 0.000 0.454 114 Q N 0.986 120.798 119.800 0.020 0.000 2.020 114 Q HA 0.074 4.414 4.340 0.000 0.000 0.198 114 Q C 2.768 178.779 176.000 0.020 0.000 0.974 114 Q CA 1.235 57.049 55.803 0.019 0.000 0.829 114 Q CB -0.646 28.102 28.738 0.017 0.000 0.894 114 Q HN 0.354 nan 8.270 nan 0.000 0.433 115 S N 0.559 116.268 115.700 0.015 0.000 2.365 115 S HA -0.242 4.228 4.470 0.000 0.000 0.225 115 S C 1.851 176.483 174.600 0.053 0.000 1.039 115 S CA 1.588 59.797 58.200 0.014 0.000 1.033 115 S CB -0.284 62.906 63.200 -0.017 0.000 0.887 115 S HN 0.320 nan 8.310 nan 0.000 0.447 116 R N 1.005 121.542 120.500 0.062 0.000 2.083 116 R HA -0.144 4.196 4.340 0.000 0.000 0.237 116 R C 2.472 178.835 176.300 0.104 0.000 1.137 116 R CA 1.644 57.818 56.100 0.123 0.000 0.951 116 R CB -0.175 30.184 30.300 0.098 0.000 0.851 116 R HN 0.145 nan 8.270 nan 0.000 0.434 117 R N 0.258 120.785 120.500 0.044 0.000 2.070 117 R HA -0.074 4.266 4.340 0.000 0.000 0.233 117 R C 1.954 178.243 176.300 -0.019 0.000 1.137 117 R CA 2.571 58.675 56.100 0.008 0.000 0.945 117 R CB -1.057 29.246 30.300 0.005 0.000 0.845 117 R HN 0.246 nan 8.270 nan 0.000 0.430 118 T N 1.120 115.661 114.554 -0.021 0.000 2.607 118 T HA -0.187 4.163 4.350 0.000 0.000 0.267 118 T C 1.462 176.067 174.700 -0.159 0.000 1.049 118 T CA 1.746 63.782 62.100 -0.107 0.000 1.162 118 T CB -0.628 68.177 68.868 -0.105 0.000 0.863 118 T HN 0.325 nan 8.240 nan 0.000 0.424 119 F N 1.824 121.655 119.950 -0.199 0.000 2.069 119 F HA -0.094 4.433 4.527 0.000 0.000 0.298 119 F C 2.067 177.810 175.800 -0.095 0.000 1.113 119 F CA 0.919 58.818 58.000 -0.169 0.000 1.214 119 F CB -0.760 38.167 39.000 -0.120 0.000 0.978 119 F HN 0.115 nan 8.300 nan 0.000 0.474 120 I N 0.388 120.737 120.570 -0.369 0.000 2.208 120 I HA -0.343 3.827 4.170 0.000 0.000 0.245 120 I C 2.572 178.551 176.117 -0.231 0.000 1.097 120 I CA 1.918 62.974 61.300 -0.407 0.000 1.363 120 I CB -0.619 37.268 38.000 -0.188 0.000 1.051 120 I HN 0.181 nan 8.210 nan 0.000 0.413 121 K N 0.820 121.134 120.400 -0.144 0.000 2.211 121 K HA -0.155 4.165 4.320 0.000 0.000 0.203 121 K C 2.157 178.722 176.600 -0.059 0.000 1.050 121 K CA 1.575 57.818 56.287 -0.073 0.000 0.945 121 K CB 0.015 32.485 32.500 -0.050 0.000 0.732 121 K HN 0.362 nan 8.250 nan 0.000 0.451 122 S N -0.712 114.917 115.700 -0.119 0.000 2.527 122 S HA -0.020 4.450 4.470 0.000 0.000 0.222 122 S C 1.768 176.384 174.600 0.026 0.000 0.985 122 S CA 0.465 58.653 58.200 -0.021 0.000 0.921 122 S CB 0.069 63.227 63.200 -0.069 0.000 0.772 122 S HN 0.069 nan 8.310 nan 0.000 0.529 123 V N 2.924 122.791 119.914 -0.079 0.000 2.255 123 V HA 0.000 4.121 4.120 0.000 0.000 0.243 123 V C -0.316 175.815 176.094 0.062 0.000 1.038 123 V CA 1.563 63.853 62.300 -0.016 0.000 1.008 123 V CB -1.776 30.001 31.823 -0.077 0.000 0.645 123 V HN 0.348 nan 8.190 nan 0.000 0.449 124 P HA -0.125 nan 4.420 nan 0.000 0.216 124 P C -1.423 175.883 177.300 0.009 0.000 1.157 124 P CA 2.075 65.133 63.100 -0.069 0.000 0.880 124 P CB -1.247 30.421 31.700 -0.053 0.000 0.791 125 P HA -0.192 nan 4.420 nan 0.000 0.211 125 P C 1.517 178.890 177.300 0.121 0.000 1.179 125 P CA 1.111 64.257 63.100 0.076 0.000 0.910 125 P CB -0.586 31.179 31.700 0.108 0.000 0.785 126 F N -0.111 119.885 119.950 0.077 0.000 2.115 126 F HA -0.245 4.283 4.527 0.000 0.000 0.300 126 F C 2.008 177.933 175.800 0.208 0.000 1.092 126 F CA 1.557 59.664 58.000 0.178 0.000 1.245 126 F CB -0.784 38.343 39.000 0.211 0.000 0.995 126 F HN -0.223 nan 8.300 nan 0.000 0.481 127 L N -0.589 120.820 121.223 0.310 0.000 2.027 127 L HA -0.195 4.145 4.340 0.000 0.000 0.206 127 L C 2.702 179.622 176.870 0.083 0.000 1.074 127 L CA 0.993 55.972 54.840 0.232 0.000 0.745 127 L CB -0.641 41.473 42.059 0.091 0.000 0.898 127 L HN 0.005 nan 8.230 nan 0.000 0.433 128 R N -0.364 120.131 120.500 -0.008 0.000 2.081 128 R HA -0.091 4.249 4.340 0.000 0.000 0.235 128 R C 2.214 178.438 176.300 -0.126 0.000 1.131 128 R CA 1.540 57.600 56.100 -0.067 0.000 0.960 128 R CB -1.326 28.933 30.300 -0.068 0.000 0.856 128 R HN 0.315 nan 8.270 nan 0.000 0.436 129 T N 0.197 114.644 114.554 -0.179 0.000 2.759 129 T HA -0.133 4.217 4.350 0.000 0.000 0.269 129 T C 0.977 175.360 174.700 -0.529 0.000 1.042 129 T CA 1.547 63.426 62.100 -0.369 0.000 1.140 129 T CB -0.186 68.382 68.868 -0.500 0.000 0.864 129 T HN 0.496 nan 8.240 nan 0.000 0.455 130 H N -0.913 118.035 119.070 -0.204 0.000 2.594 130 H HA 0.435 4.991 4.556 0.000 0.000 0.279 130 H C 1.428 176.520 175.328 -0.393 0.000 1.042 130 H CA 0.158 56.062 56.048 -0.240 0.000 1.177 130 H CB 0.438 30.076 29.762 -0.208 0.000 1.524 130 H HN 0.387 nan 8.280 nan 0.000 0.537 131 G N 0.336 108.993 108.800 -0.239 0.000 2.149 131 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 131 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 131 G C -0.361 174.290 174.900 -0.415 0.000 1.018 131 G CA -0.366 44.548 45.100 -0.310 0.000 0.728 131 G HN 0.183 nan 8.290 nan 0.000 0.508 132 F N 0.290 120.170 119.950 -0.118 0.000 2.399 132 F HA 0.478 5.005 4.527 0.000 0.000 0.328 132 F C 1.295 177.038 175.800 -0.094 0.000 1.084 132 F CA -0.840 57.094 58.000 -0.110 0.000 1.053 132 F CB 1.082 40.017 39.000 -0.108 0.000 1.209 132 F HN -0.009 nan 8.300 nan 0.000 0.502 133 D N 0.792 121.280 120.400 0.147 0.000 2.354 133 D HA 0.239 4.879 4.640 0.000 0.000 0.209 133 D C 0.778 177.103 176.300 0.042 0.000 1.015 133 D CA 0.560 54.592 54.000 0.053 0.000 0.867 133 D CB 0.774 41.597 40.800 0.038 0.000 0.933 133 D HN 0.647 nan 8.370 nan 0.000 0.520 134 G N 0.365 109.212 108.800 0.079 0.000 2.441 134 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 134 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 134 G C -2.250 172.684 174.900 0.056 0.000 1.393 134 G CA -0.773 44.350 45.100 0.038 0.000 0.796 134 G HN 0.051 nan 8.290 nan 0.000 0.494 135 L N 0.034 121.349 121.223 0.153 0.000 2.334 135 L HA 0.882 5.222 4.340 0.000 0.000 0.273 135 L C -1.204 175.736 176.870 0.116 0.000 1.013 135 L CA -0.634 54.297 54.840 0.152 0.000 0.816 135 L CB 2.214 44.458 42.059 0.309 0.000 1.278 135 L HN 0.612 nan 8.230 nan 0.000 0.431 136 D N 3.240 123.705 120.400 0.109 0.000 2.593 136 D HA 0.363 5.003 4.640 0.000 0.000 0.251 136 D C -1.280 175.130 176.300 0.184 0.000 1.140 136 D CA -0.187 53.881 54.000 0.114 0.000 0.855 136 D CB 1.052 41.950 40.800 0.164 0.000 1.267 136 D HN 0.553 nan 8.370 nan 0.000 0.532 137 L N 3.140 124.448 121.223 0.141 0.000 2.315 137 L HA 0.541 4.881 4.340 0.000 0.000 0.283 137 L C 0.360 177.328 176.870 0.163 0.000 1.089 137 L CA -0.538 54.410 54.840 0.180 0.000 0.833 137 L CB 1.218 43.356 42.059 0.132 0.000 1.170 137 L HN 0.600 nan 8.230 nan 0.000 0.442 138 A N 4.548 127.449 122.820 0.136 0.000 3.201 138 A HA 0.141 4.462 4.320 0.000 0.000 0.312 138 A C -0.709 176.731 177.584 -0.239 0.000 1.011 138 A CA -0.477 51.551 52.037 -0.016 0.000 0.987 138 A CB -0.076 18.991 19.000 0.112 0.000 1.060 138 A HN 0.725 nan 8.150 nan 0.000 0.505 139 W N 2.646 123.634 121.300 -0.520 0.000 2.481 139 W HA 0.494 5.155 4.660 0.000 0.000 0.320 139 W C -1.317 174.775 176.519 -0.711 0.000 1.209 139 W CA -0.828 56.016 57.345 -0.836 0.000 1.400 139 W CB 0.109 28.906 29.460 -1.106 0.000 1.361 139 W HN 0.351 nan 8.180 nan 0.000 0.456 140 L N 9.045 129.996 121.223 -0.454 0.000 2.356 140 L HA 0.348 4.688 4.340 0.000 0.000 0.264 140 L C -1.115 175.477 176.870 -0.463 0.000 1.029 140 L CA -0.665 53.505 54.840 -1.117 0.000 0.897 140 L CB -0.161 40.775 42.059 -1.872 0.000 1.256 140 L HN 0.194 nan 8.230 nan 0.000 0.444 141 Y N 1.061 121.319 120.300 -0.069 0.000 2.615 141 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 141 Y C -2.392 173.229 175.900 -0.466 0.000 1.089 141 Y CA -2.631 55.297 58.100 -0.287 0.000 1.049 141 Y CB 1.476 39.754 38.460 -0.304 0.000 1.296 141 Y HN 0.271 nan 8.280 nan 0.000 0.470 142 P HA 0.212 nan 4.420 nan 0.000 0.271 142 P C -0.201 176.835 177.300 -0.440 0.000 1.244 142 P CA -0.038 62.390 63.100 -1.119 0.000 0.793 142 P CB 0.611 31.333 31.700 -1.630 0.000 0.984 143 G N -1.079 107.576 108.800 -0.243 0.000 2.601 143 G HA2 0.484 4.445 3.960 0.000 0.000 0.317 143 G HA3 0.484 4.445 3.960 0.000 0.000 0.317 143 G C 1.057 175.867 174.900 -0.150 0.000 1.246 143 G CA -0.350 44.671 45.100 -0.132 0.000 1.012 143 G HN 0.394 nan 8.290 nan 0.000 0.494 144 R N -1.355 119.081 120.500 -0.106 0.000 2.127 144 R HA -0.013 4.327 4.340 0.000 0.000 0.238 144 R C 2.577 178.845 176.300 -0.054 0.000 1.134 144 R CA 2.394 58.438 56.100 -0.093 0.000 0.975 144 R CB -1.556 28.704 30.300 -0.067 0.000 0.865 144 R HN 0.879 nan 8.270 nan 0.000 0.447 145 R N 1.461 121.956 120.500 -0.008 0.000 2.316 145 R HA 0.012 4.352 4.340 0.000 0.000 0.202 145 R C 1.344 177.706 176.300 0.103 0.000 1.029 145 R CA 1.257 57.384 56.100 0.045 0.000 1.018 145 R CB -0.567 29.784 30.300 0.085 0.000 0.888 145 R HN 0.702 nan 8.270 nan 0.000 0.471 146 D N -0.941 119.498 120.400 0.065 0.000 2.433 146 D HA 0.028 4.669 4.640 0.000 0.000 0.211 146 D C 1.205 177.509 176.300 0.008 0.000 1.114 146 D CA 0.043 54.132 54.000 0.148 0.000 0.837 146 D CB 0.400 41.250 40.800 0.084 0.000 0.984 146 D HN 0.468 nan 8.370 nan 0.000 0.505 147 K N 1.087 121.449 120.400 -0.064 0.000 2.107 147 K HA -0.280 4.040 4.320 0.000 0.000 0.211 147 K C 1.773 178.398 176.600 0.040 0.000 1.049 147 K CA 1.612 57.881 56.287 -0.030 0.000 0.927 147 K CB 0.287 32.759 32.500 -0.047 0.000 0.714 147 K HN -0.100 nan 8.250 nan 0.000 0.452 148 Q N -0.899 118.878 119.800 -0.040 0.000 2.123 148 Q HA -0.041 4.299 4.340 0.000 0.000 0.196 148 Q C 2.006 178.017 176.000 0.018 0.000 0.958 148 Q CA 1.304 57.077 55.803 -0.051 0.000 0.841 148 Q CB -0.108 28.542 28.738 -0.147 0.000 0.915 148 Q HN 0.455 nan 8.270 nan 0.000 0.455 149 H N -0.945 118.210 119.070 0.141 0.000 2.352 149 H HA -0.149 4.408 4.556 0.000 0.000 0.299 149 H C 1.747 177.229 175.328 0.257 0.000 1.097 149 H CA 1.347 57.515 56.048 0.199 0.000 1.311 149 H CB -0.467 29.461 29.762 0.277 0.000 1.377 149 H HN 0.232 nan 8.280 nan 0.000 0.504 150 F N 1.821 121.878 119.950 0.179 0.000 2.171 150 F HA -0.197 4.330 4.527 0.000 0.000 0.300 150 F C 2.278 178.111 175.800 0.054 0.000 1.090 150 F CA 1.478 59.523 58.000 0.075 0.000 1.293 150 F CB -0.376 38.513 39.000 -0.184 0.000 1.013 150 F HN 0.004 nan 8.300 nan 0.000 0.486 151 T N -0.692 113.905 114.554 0.071 0.000 2.668 151 T HA -0.174 4.177 4.350 0.000 0.000 0.262 151 T C 1.921 176.584 174.700 -0.061 0.000 1.045 151 T CA 2.135 64.218 62.100 -0.029 0.000 1.152 151 T CB -0.769 68.121 68.868 0.036 0.000 0.864 151 T HN 0.251 nan 8.240 nan 0.000 0.419 152 T N 2.789 117.347 114.554 0.006 0.000 2.624 152 T HA -0.144 4.207 4.350 0.000 0.000 0.268 152 T C 1.903 176.576 174.700 -0.045 0.000 1.041 152 T CA 1.385 63.481 62.100 -0.006 0.000 1.159 152 T CB -0.667 68.247 68.868 0.077 0.000 0.863 152 T HN 0.120 nan 8.240 nan 0.000 0.434 153 L N 1.107 122.339 121.223 0.015 0.000 1.971 153 L HA -0.094 4.247 4.340 0.000 0.000 0.215 153 L C 2.266 179.052 176.870 -0.140 0.000 1.072 153 L CA 1.702 56.547 54.840 0.008 0.000 0.758 153 L CB -0.839 41.304 42.059 0.139 0.000 0.889 153 L HN 0.319 nan 8.230 nan 0.000 0.433 154 I N -0.532 119.883 120.570 -0.258 0.000 2.208 154 I HA -0.351 3.819 4.170 0.000 0.000 0.245 154 I C 2.625 178.550 176.117 -0.320 0.000 1.097 154 I CA 1.831 62.942 61.300 -0.316 0.000 1.363 154 I CB -0.523 37.240 38.000 -0.396 0.000 1.051 154 I HN 0.408 nan 8.210 nan 0.000 0.413 155 K N 1.353 121.528 120.400 -0.374 0.000 2.002 155 K HA -0.225 4.095 4.320 0.000 0.000 0.209 155 K C 1.953 178.286 176.600 -0.444 0.000 1.048 155 K CA 1.826 57.702 56.287 -0.685 0.000 0.930 155 K CB -0.073 32.070 32.500 -0.594 0.000 0.714 155 K HN 0.335 nan 8.250 nan 0.000 0.438 156 E N 0.128 120.161 120.200 -0.277 0.000 2.106 156 E HA -0.194 4.156 4.350 0.000 0.000 0.192 156 E C 1.966 178.426 176.600 -0.232 0.000 0.984 156 E CA 1.202 57.483 56.400 -0.199 0.000 0.806 156 E CB -0.091 29.539 29.700 -0.116 0.000 0.750 156 E HN 0.265 nan 8.360 nan 0.000 0.458 157 M N 1.326 120.746 119.600 -0.299 0.000 2.159 157 M HA -0.163 4.317 4.480 0.000 0.000 0.263 157 M C 1.972 177.861 176.300 -0.686 0.000 1.063 157 M CA 1.611 56.634 55.300 -0.463 0.000 1.110 157 M CB 0.046 32.352 32.600 -0.488 0.000 1.374 157 M HN -0.214 nan 8.290 nan 0.000 0.411 158 K N 0.175 120.263 120.400 -0.521 0.000 2.057 158 K HA 0.089 4.409 4.320 0.000 0.000 0.206 158 K C 1.832 178.319 176.600 -0.189 0.000 1.050 158 K CA 1.701 57.750 56.287 -0.397 0.000 0.935 158 K CB -0.829 31.541 32.500 -0.217 0.000 0.715 158 K HN 0.366 nan 8.250 nan 0.000 0.439 159 A N 0.857 123.573 122.820 -0.174 0.000 1.873 159 A HA -0.275 4.045 4.320 0.000 0.000 0.218 159 A C 2.179 179.750 177.584 -0.023 0.000 1.193 159 A CA 2.322 54.308 52.037 -0.085 0.000 0.629 159 A CB -0.963 17.975 19.000 -0.102 0.000 0.826 159 A HN 0.522 nan 8.150 nan 0.000 0.447 160 E N -0.686 119.494 120.200 -0.033 0.000 2.049 160 E HA -0.193 4.157 4.350 0.000 0.000 0.198 160 E C 1.656 178.382 176.600 0.210 0.000 1.007 160 E CA 1.684 58.122 56.400 0.062 0.000 0.809 160 E CB -0.503 29.227 29.700 0.050 0.000 0.749 160 E HN 0.498 nan 8.360 nan 0.000 0.450 161 F N 0.510 120.431 119.950 -0.049 0.000 2.120 161 F HA -0.160 4.367 4.527 0.000 0.000 0.300 161 F C 2.337 178.125 175.800 -0.019 0.000 1.095 161 F CA 0.962 58.943 58.000 -0.032 0.000 1.249 161 F CB -0.902 38.080 39.000 -0.031 0.000 0.995 161 F HN 0.122 nan 8.300 nan 0.000 0.480 162 I N -0.372 120.309 120.570 0.184 0.000 2.179 162 I HA -0.319 3.852 4.170 0.000 0.000 0.242 162 I C 2.551 178.707 176.117 0.066 0.000 1.088 162 I CA 1.385 62.744 61.300 0.098 0.000 1.357 162 I CB -0.496 37.541 38.000 0.061 0.000 1.051 162 I HN 0.084 nan 8.210 nan 0.000 0.409 163 K N 1.138 121.574 120.400 0.060 0.000 1.969 163 K HA -0.287 4.034 4.320 0.000 0.000 0.216 163 K C 2.214 178.835 176.600 0.035 0.000 1.048 163 K CA 1.902 58.212 56.287 0.038 0.000 0.948 163 K CB -0.319 32.200 32.500 0.032 0.000 0.726 163 K HN 0.109 nan 8.250 nan 0.000 0.442 164 E N 0.268 120.494 120.200 0.043 0.000 2.208 164 E HA -0.228 4.122 4.350 0.000 0.000 0.202 164 E C 1.243 177.845 176.600 0.005 0.000 1.014 164 E CA 1.701 58.112 56.400 0.019 0.000 0.819 164 E CB -0.065 29.642 29.700 0.011 0.000 0.735 164 E HN 0.469 nan 8.360 nan 0.000 0.469 165 A N -0.364 122.465 122.820 0.014 0.000 2.303 165 A HA 0.185 4.505 4.320 0.000 0.000 0.217 165 A C 2.184 179.774 177.584 0.011 0.000 1.205 165 A CA 1.032 53.072 52.037 0.005 0.000 0.875 165 A CB -0.295 18.709 19.000 0.008 0.000 0.910 165 A HN 0.354 nan 8.150 nan 0.000 0.501 166 Q N 1.300 121.110 119.800 0.017 0.000 2.082 166 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 166 Q C 0.403 176.408 176.000 0.009 0.000 1.002 166 Q CA 2.344 58.156 55.803 0.015 0.000 0.868 166 Q CB -2.925 25.822 28.738 0.015 0.000 0.931 166 Q HN 0.692 nan 8.270 nan 0.000 0.414 167 P HA -0.052 nan 4.420 nan 0.000 0.217 167 P C 0.916 178.215 177.300 -0.000 0.000 1.148 167 P CA 2.139 65.240 63.100 0.001 0.000 0.828 167 P CB -0.175 31.524 31.700 -0.001 0.000 0.783 168 G N -1.451 107.349 108.800 -0.001 0.000 2.731 168 G HA2 -0.081 3.880 3.960 0.000 0.000 0.219 168 G HA3 -0.081 3.880 3.960 0.000 0.000 0.219 168 G C -0.047 174.850 174.900 -0.006 0.000 0.989 168 G CA -0.582 44.517 45.100 -0.002 0.000 0.871 168 G HN 0.306 nan 8.290 nan 0.000 0.591 169 K N 0.148 120.543 120.400 -0.008 0.000 2.127 169 K HA 0.490 4.810 4.320 0.000 0.000 0.240 169 K C 0.192 176.784 176.600 -0.012 0.000 1.024 169 K CA -0.694 55.583 56.287 -0.016 0.000 0.918 169 K CB 1.161 33.646 32.500 -0.026 0.000 1.108 169 K HN 0.057 nan 8.250 nan 0.000 0.485 170 K N 2.175 122.564 120.400 -0.018 0.000 2.310 170 K HA -0.031 4.289 4.320 0.000 0.000 0.290 170 K C -0.297 176.295 176.600 -0.014 0.000 1.077 170 K CA -0.005 56.276 56.287 -0.011 0.000 0.922 170 K CB 0.544 33.034 32.500 -0.017 0.000 1.057 170 K HN 0.381 nan 8.250 nan 0.000 0.479 171 Q N 4.265 124.069 119.800 0.006 0.000 2.283 171 Q HA -0.029 4.311 4.340 0.000 0.000 0.301 171 Q C -0.561 175.439 176.000 0.000 0.000 1.063 171 Q CA 0.020 55.832 55.803 0.015 0.000 0.952 171 Q CB 0.534 29.307 28.738 0.058 0.000 1.166 171 Q HN 0.594 nan 8.270 nan 0.000 0.381 172 L N 4.609 125.778 121.223 -0.089 0.000 2.456 172 L HA 0.070 4.410 4.340 0.000 0.000 0.272 172 L C 0.117 177.024 176.870 0.062 0.000 1.189 172 L CA -0.112 54.607 54.840 -0.202 0.000 0.846 172 L CB 0.172 41.751 42.059 -0.800 0.000 1.111 172 L HN 0.589 nan 8.230 nan 0.000 0.475 173 L N 3.765 125.051 121.223 0.105 0.000 2.395 173 L HA 0.338 4.678 4.340 0.000 0.000 0.269 173 L C -0.369 176.678 176.870 0.294 0.000 1.133 173 L CA -0.399 54.563 54.840 0.205 0.000 0.812 173 L CB 1.273 43.455 42.059 0.205 0.000 1.125 173 L HN 0.395 nan 8.230 nan 0.000 0.452 174 L N 3.011 124.330 121.223 0.160 0.000 2.404 174 L HA 0.514 4.855 4.340 0.000 0.000 0.272 174 L C -0.234 176.492 176.870 -0.239 0.000 0.980 174 L CA 0.187 55.042 54.840 0.026 0.000 0.836 174 L CB 1.653 43.637 42.059 -0.125 0.000 1.238 174 L HN 0.715 nan 8.230 nan 0.000 0.408 175 S N 3.467 118.961 115.700 -0.343 0.000 2.704 175 S HA 1.047 5.517 4.470 0.000 0.000 0.296 175 S C -0.731 173.717 174.600 -0.254 0.000 1.138 175 S CA -0.274 57.558 58.200 -0.614 0.000 0.875 175 S CB 1.944 64.275 63.200 -1.449 0.000 1.151 175 S HN 1.209 nan 8.310 nan 0.000 0.500 176 A N -0.047 122.674 122.820 -0.165 0.000 2.547 176 A HA 0.851 5.171 4.320 0.000 0.000 0.297 176 A C -0.588 177.054 177.584 0.098 0.000 1.056 176 A CA -0.465 51.573 52.037 0.002 0.000 0.688 176 A CB 1.145 20.130 19.000 -0.025 0.000 1.282 176 A HN 1.778 nan 8.150 nan 0.000 0.400 177 A N 2.217 125.132 122.820 0.158 0.000 2.276 177 A HA 0.689 5.009 4.320 0.000 0.000 0.300 177 A C -0.465 177.161 177.584 0.070 0.000 1.235 177 A CA -0.168 51.976 52.037 0.178 0.000 0.867 177 A CB -0.126 18.994 19.000 0.200 0.000 1.137 177 A HN 0.820 nan 8.150 nan 0.000 0.527 178 L N 1.875 123.142 121.223 0.073 0.000 2.342 178 L HA 0.483 4.823 4.340 0.000 0.000 0.271 178 L C 0.849 177.865 176.870 0.244 0.000 1.008 178 L CA -0.741 54.143 54.840 0.073 0.000 0.818 178 L CB 2.020 43.988 42.059 -0.152 0.000 1.296 178 L HN 0.719 nan 8.230 nan 0.000 0.427 179 S N 0.858 116.828 115.700 0.450 0.000 2.568 179 S HA 0.272 4.742 4.470 0.000 0.000 0.282 179 S C 0.783 175.456 174.600 0.121 0.000 1.338 179 S CA 0.184 58.490 58.200 0.177 0.000 1.045 179 S CB 1.225 64.262 63.200 -0.273 0.000 0.873 179 S HN 0.717 nan 8.310 nan 0.000 0.516 180 A N 3.817 126.643 122.820 0.011 0.000 2.348 180 A HA 0.446 4.766 4.320 0.000 0.000 0.224 180 A C 1.029 178.754 177.584 0.236 0.000 1.227 180 A CA 0.221 52.332 52.037 0.125 0.000 0.885 180 A CB -0.453 18.592 19.000 0.074 0.000 0.933 180 A HN 0.955 nan 8.150 nan 0.000 0.506 181 G N -0.109 108.744 108.800 0.088 0.000 2.364 181 G HA2 0.317 4.277 3.960 0.000 0.000 0.267 181 G HA3 0.317 4.277 3.960 0.000 0.000 0.267 181 G C 0.668 175.597 174.900 0.048 0.000 1.233 181 G CA -0.074 45.099 45.100 0.121 0.000 0.885 181 G HN 0.388 nan 8.290 nan 0.000 0.490 182 K N 2.191 122.626 120.400 0.060 0.000 2.044 182 K HA -0.164 4.156 4.320 0.000 0.000 0.210 182 K C 2.404 178.920 176.600 -0.140 0.000 1.049 182 K CA 1.662 57.888 56.287 -0.102 0.000 0.927 182 K CB -0.142 32.078 32.500 -0.466 0.000 0.713 182 K HN 0.359 nan 8.250 nan 0.000 0.443 183 V N 0.980 120.817 119.914 -0.129 0.000 2.252 183 V HA -0.305 3.815 4.120 0.000 0.000 0.249 183 V C 2.278 178.262 176.094 -0.183 0.000 1.056 183 V CA 2.486 64.706 62.300 -0.132 0.000 1.022 183 V CB -0.908 30.862 31.823 -0.089 0.000 0.641 183 V HN 0.494 nan 8.190 nan 0.000 0.445 184 T N 0.329 114.735 114.554 -0.245 0.000 2.708 184 T HA -0.106 4.244 4.350 0.000 0.000 0.266 184 T C 1.833 176.223 174.700 -0.516 0.000 1.037 184 T CA 1.841 63.692 62.100 -0.415 0.000 1.146 184 T CB -0.330 68.202 68.868 -0.559 0.000 0.865 184 T HN 0.356 nan 8.240 nan 0.000 0.435 185 I N 1.495 121.858 120.570 -0.345 0.000 2.194 185 I HA -0.216 3.954 4.170 0.000 0.000 0.246 185 I C 2.288 178.330 176.117 -0.126 0.000 1.093 185 I CA 1.305 62.479 61.300 -0.211 0.000 1.355 185 I CB -0.501 37.578 38.000 0.131 0.000 1.046 185 I HN 0.174 nan 8.210 nan 0.000 0.413 186 D N 0.563 120.923 120.400 -0.066 0.000 2.117 186 D HA -0.135 4.505 4.640 0.000 0.000 0.198 186 D C 2.413 178.653 176.300 -0.101 0.000 0.982 186 D CA 1.920 55.901 54.000 -0.033 0.000 0.828 186 D CB -0.155 40.632 40.800 -0.021 0.000 0.967 186 D HN 0.393 nan 8.370 nan 0.000 0.464 187 S N -0.513 115.083 115.700 -0.173 0.000 2.395 187 S HA 0.007 4.477 4.470 0.000 0.000 0.225 187 S C 2.000 176.462 174.600 -0.231 0.000 1.027 187 S CA 0.827 58.920 58.200 -0.179 0.000 0.965 187 S CB 0.068 63.159 63.200 -0.182 0.000 0.812 187 S HN 0.011 nan 8.310 nan 0.000 0.482 188 S N -0.126 115.337 115.700 -0.396 0.000 2.497 188 S HA 0.394 4.864 4.470 0.000 0.000 0.218 188 S C -0.665 173.793 174.600 -0.236 0.000 1.023 188 S CA -0.334 57.589 58.200 -0.462 0.000 0.913 188 S CB -0.019 62.729 63.200 -0.754 0.000 0.800 188 S HN 0.547 nan 8.310 nan 0.000 0.505 189 Y N 1.564 121.776 120.300 -0.148 0.000 2.409 189 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 189 Y C -0.042 175.848 175.900 -0.016 0.000 1.033 189 Y CA -2.483 55.585 58.100 -0.053 0.000 1.094 189 Y CB 0.535 38.974 38.460 -0.034 0.000 1.210 189 Y HN -0.062 nan 8.280 nan 0.000 0.456 190 D N 3.834 124.352 120.400 0.197 0.000 2.736 190 D HA 0.160 4.800 4.640 0.000 0.000 0.293 190 D C 1.150 177.487 176.300 0.060 0.000 1.241 190 D CA -0.024 54.028 54.000 0.087 0.000 0.965 190 D CB 0.218 41.056 40.800 0.063 0.000 0.992 190 D HN 0.403 nan 8.370 nan 0.000 0.510 191 I N 1.491 122.096 120.570 0.059 0.000 2.121 191 I HA -0.388 3.782 4.170 0.000 0.000 0.243 191 I C 2.436 178.534 176.117 -0.031 0.000 1.047 191 I CA 1.511 62.816 61.300 0.008 0.000 1.308 191 I CB -1.558 36.432 38.000 -0.017 0.000 1.015 191 I HN 0.284 nan 8.210 nan 0.000 0.410 192 A N 0.317 123.112 122.820 -0.042 0.000 1.873 192 A HA -0.294 4.027 4.320 0.000 0.000 0.218 192 A C 2.376 179.918 177.584 -0.070 0.000 1.193 192 A CA 2.511 54.514 52.037 -0.057 0.000 0.629 192 A CB -0.631 18.338 19.000 -0.052 0.000 0.826 192 A HN 0.298 nan 8.150 nan 0.000 0.447 193 K N 0.131 120.501 120.400 -0.049 0.000 1.985 193 K HA -0.111 4.210 4.320 0.000 0.000 0.210 193 K C 1.873 178.417 176.600 -0.094 0.000 1.047 193 K CA 1.849 58.103 56.287 -0.055 0.000 0.932 193 K CB -0.646 31.857 32.500 0.005 0.000 0.716 193 K HN 0.712 nan 8.250 nan 0.000 0.439 194 I N -2.044 118.501 120.570 -0.043 0.000 2.454 194 I HA -0.163 4.007 4.170 0.000 0.000 0.254 194 I C 1.545 177.595 176.117 -0.112 0.000 1.156 194 I CA 1.392 62.660 61.300 -0.054 0.000 1.433 194 I CB -0.369 37.577 38.000 -0.091 0.000 1.082 194 I HN -0.103 nan 8.210 nan 0.000 0.432 195 S N 0.914 116.548 115.700 -0.110 0.000 2.440 195 S HA -0.175 4.295 4.470 0.000 0.000 0.238 195 S C 1.918 176.435 174.600 -0.139 0.000 1.010 195 S CA 1.429 59.570 58.200 -0.098 0.000 0.972 195 S CB -0.292 62.865 63.200 -0.072 0.000 0.774 195 S HN 0.630 nan 8.310 nan 0.000 0.501 196 Q N 0.112 119.759 119.800 -0.255 0.000 2.020 196 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 196 Q C 1.894 177.705 176.000 -0.316 0.000 0.974 196 Q CA 1.186 56.785 55.803 -0.340 0.000 0.829 196 Q CB -0.247 28.159 28.738 -0.553 0.000 0.894 196 Q HN 0.643 nan 8.270 nan 0.000 0.433 197 H N 0.060 119.083 119.070 -0.078 0.000 2.428 197 H HA 0.071 4.627 4.556 0.000 0.000 0.296 197 H C 0.740 176.001 175.328 -0.113 0.000 1.062 197 H CA 0.493 56.482 56.048 -0.100 0.000 1.350 197 H CB -0.168 29.514 29.762 -0.134 0.000 1.403 197 H HN 0.144 nan 8.280 nan 0.000 0.533 198 L N 1.764 122.966 121.223 -0.036 0.000 2.417 198 L HA 0.001 4.341 4.340 0.000 0.000 0.268 198 L C 1.262 178.107 176.870 -0.042 0.000 1.158 198 L CA -0.215 54.576 54.840 -0.081 0.000 0.819 198 L CB 0.792 42.784 42.059 -0.112 0.000 1.112 198 L HN 0.026 nan 8.230 nan 0.000 0.458 199 D N 1.449 121.818 120.400 -0.052 0.000 2.249 199 D HA 0.055 4.695 4.640 0.000 0.000 0.205 199 D C -0.209 176.199 176.300 0.179 0.000 0.962 199 D CA 1.103 55.139 54.000 0.060 0.000 0.860 199 D CB 0.411 41.274 40.800 0.105 0.000 0.955 199 D HN 0.326 nan 8.370 nan 0.000 0.505 200 F N -0.937 119.021 119.950 0.013 0.000 2.725 200 F HA 0.482 5.009 4.527 0.000 0.000 0.309 200 F C -2.087 173.721 175.800 0.013 0.000 1.132 200 F CA -1.427 56.575 58.000 0.003 0.000 0.957 200 F CB 0.697 39.684 39.000 -0.021 0.000 1.286 200 F HN -0.358 nan 8.300 nan 0.000 0.440 201 I N 2.233 123.006 120.570 0.339 0.000 2.465 201 I HA 0.442 4.612 4.170 0.000 0.000 0.291 201 I C -0.600 175.707 176.117 0.317 0.000 1.014 201 I CA -0.865 60.564 61.300 0.216 0.000 1.093 201 I CB 2.249 40.304 38.000 0.092 0.000 1.267 201 I HN 0.657 nan 8.210 nan 0.000 0.431 202 S N 6.647 122.539 115.700 0.320 0.000 2.420 202 S HA 0.438 4.909 4.470 0.000 0.000 0.313 202 S C -0.245 174.489 174.600 0.222 0.000 1.079 202 S CA -0.413 57.983 58.200 0.327 0.000 1.104 202 S CB 0.638 64.125 63.200 0.478 0.000 0.969 202 S HN 0.452 nan 8.310 nan 0.000 0.471 203 I N 4.844 125.519 120.570 0.176 0.000 2.322 203 I HA 0.239 4.410 4.170 0.000 0.000 0.292 203 I C 0.117 176.266 176.117 0.053 0.000 1.060 203 I CA -0.628 60.743 61.300 0.119 0.000 1.309 203 I CB 0.391 38.466 38.000 0.124 0.000 1.415 203 I HN 0.631 nan 8.210 nan 0.000 0.492 204 M N 7.392 126.954 119.600 -0.064 0.000 3.445 204 M HA 0.046 4.526 4.480 0.000 0.000 0.224 204 M C 0.532 176.375 176.300 -0.761 0.000 1.551 204 M CA 0.042 55.061 55.300 -0.469 0.000 1.671 204 M CB -1.035 31.318 32.600 -0.412 0.000 1.159 204 M HN 0.568 nan 8.290 nan 0.000 0.547 205 T N 0.258 114.576 114.554 -0.393 0.000 4.219 205 T HA 0.316 4.666 4.350 0.000 0.000 0.263 205 T C -0.522 174.088 174.700 -0.150 0.000 1.217 205 T CA -0.284 61.717 62.100 -0.165 0.000 1.145 205 T CB -1.053 67.938 68.868 0.205 0.000 1.298 205 T HN 0.561 nan 8.240 nan 0.000 0.999 206 Y N -2.671 117.387 120.300 -0.404 0.000 2.895 206 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 206 Y C -0.422 175.353 175.900 -0.209 0.000 1.363 206 Y CA -1.817 56.170 58.100 -0.188 0.000 1.085 206 Y CB -0.089 38.435 38.460 0.107 0.000 1.500 206 Y HN 0.145 nan 8.280 nan 0.000 0.442 207 D N -0.298 120.502 120.400 0.667 0.000 2.870 207 D HA -0.190 4.450 4.640 0.000 0.000 0.228 207 D C 0.087 176.596 176.300 0.349 0.000 1.147 207 D CA 1.080 55.366 54.000 0.476 0.000 0.757 207 D CB -1.320 39.674 40.800 0.324 0.000 1.091 207 D HN 0.551 nan 8.370 nan 0.000 0.429 208 F N -0.533 119.697 119.950 0.468 0.000 2.615 208 F HA 0.120 4.648 4.527 0.000 0.000 0.297 208 F C 1.361 177.371 175.800 0.349 0.000 1.124 208 F CA 0.597 58.806 58.000 0.349 0.000 1.451 208 F CB 0.194 39.339 39.000 0.242 0.000 1.103 208 F HN 0.139 nan 8.300 nan 0.000 0.569 209 H N -1.697 117.649 119.070 0.461 0.000 2.980 209 H HA 0.657 5.213 4.556 0.000 0.000 0.367 209 H C -0.208 175.316 175.328 0.326 0.000 1.206 209 H CA -0.459 55.698 56.048 0.183 0.000 1.126 209 H CB 1.824 31.697 29.762 0.184 0.000 1.838 209 H HN 0.019 nan 8.280 nan 0.000 0.552 210 G N -0.368 108.317 108.800 -0.192 0.000 2.550 210 G HA2 0.445 4.405 3.960 0.000 0.000 0.293 210 G HA3 0.445 4.405 3.960 0.000 0.000 0.293 210 G C -0.052 174.977 174.900 0.215 0.000 1.402 210 G CA -0.198 45.116 45.100 0.356 0.000 0.784 210 G HN 0.771 nan 8.290 nan 0.000 0.482 211 A N -0.164 123.063 122.820 0.678 0.000 2.076 211 A HA 0.022 4.342 4.320 0.000 0.000 0.220 211 A C 1.667 179.350 177.584 0.165 0.000 1.160 211 A CA 1.909 54.213 52.037 0.445 0.000 0.653 211 A CB -0.800 18.446 19.000 0.409 0.000 0.801 211 A HN 1.117 nan 8.150 nan 0.000 0.455 212 W N -0.294 121.026 121.300 0.034 0.000 3.223 212 W HA 0.173 4.833 4.660 0.000 0.000 0.249 212 W C 0.382 176.847 176.519 -0.091 0.000 1.331 212 W CA 0.181 57.509 57.345 -0.028 0.000 1.522 212 W CB -1.019 28.427 29.460 -0.023 0.000 1.098 212 W HN 0.382 nan 8.180 nan 0.000 0.729 213 R N -0.279 119.964 120.500 -0.427 0.000 2.541 213 R HA 0.231 4.571 4.340 0.000 0.000 0.332 213 R C 1.642 177.747 176.300 -0.324 0.000 0.951 213 R CA 0.209 56.007 56.100 -0.504 0.000 1.136 213 R CB 0.207 29.935 30.300 -0.953 0.000 1.449 213 R HN 0.115 nan 8.270 nan 0.000 0.531 214 G N 1.981 110.638 108.800 -0.237 0.000 2.196 214 G HA2 -0.356 3.604 3.960 0.000 0.000 0.268 214 G HA3 -0.356 3.604 3.960 0.000 0.000 0.268 214 G C 0.297 175.049 174.900 -0.247 0.000 0.975 214 G CA 1.260 46.248 45.100 -0.187 0.000 0.648 214 G HN 0.483 nan 8.290 nan 0.000 0.538 215 T N -2.428 111.922 114.554 -0.340 0.000 2.896 215 T HA 0.701 5.051 4.350 0.000 0.000 0.297 215 T C 0.057 174.345 174.700 -0.687 0.000 1.108 215 T CA 0.308 62.163 62.100 -0.408 0.000 1.004 215 T CB 1.778 70.468 68.868 -0.295 0.000 1.159 215 T HN 1.182 nan 8.240 nan 0.000 0.499 216 T N -1.057 112.935 114.554 -0.937 0.000 2.898 216 T HA 0.624 4.974 4.350 0.000 0.000 0.301 216 T C 0.520 174.486 174.700 -1.222 0.000 1.049 216 T CA -0.168 61.012 62.100 -1.532 0.000 1.095 216 T CB 0.499 68.126 68.868 -2.067 0.000 0.976 216 T HN 1.548 nan 8.240 nan 0.000 0.539 217 G N 0.549 108.670 108.800 -1.131 0.000 2.658 217 G HA2 0.331 4.291 3.960 0.000 0.000 0.301 217 G HA3 0.331 4.291 3.960 0.000 0.000 0.301 217 G C -1.362 173.507 174.900 -0.052 0.000 1.481 217 G CA -0.882 43.654 45.100 -0.940 0.000 0.931 217 G HN 1.005 nan 8.290 nan 0.000 0.573 218 H N 0.973 120.116 119.070 0.122 0.000 2.803 218 H HA 0.092 4.648 4.556 0.000 0.000 0.330 218 H C 1.484 176.992 175.328 0.299 0.000 1.057 218 H CA 0.787 57.022 56.048 0.312 0.000 1.458 218 H CB 1.086 30.964 29.762 0.193 0.000 1.470 218 H HN 0.828 nan 8.280 nan 0.000 0.560 219 H N 1.327 120.596 119.070 0.331 0.000 2.551 219 H HA 0.141 4.697 4.556 0.000 0.000 0.266 219 H C 0.217 175.891 175.328 0.576 0.000 0.977 219 H CA 0.401 56.721 56.048 0.454 0.000 1.163 219 H CB 0.591 30.550 29.762 0.328 0.000 1.381 219 H HN 0.246 nan 8.280 nan 0.000 0.581 220 S N 1.839 117.653 115.700 0.191 0.000 2.407 220 S HA 0.261 4.731 4.470 0.000 0.000 0.166 220 S C -2.968 171.675 174.600 0.071 0.000 1.445 220 S CA -1.225 57.081 58.200 0.176 0.000 1.260 220 S CB 0.201 63.292 63.200 -0.182 0.000 1.401 220 S HN 0.262 nan 8.310 nan 0.000 0.379 221 P HA 0.197 nan 4.420 nan 0.000 0.277 221 P C 0.826 177.972 177.300 -0.256 0.000 1.240 221 P CA -0.625 62.336 63.100 -0.232 0.000 0.798 221 P CB 1.190 32.800 31.700 -0.150 0.000 0.979 222 L N 2.488 123.505 121.223 -0.343 0.000 2.023 222 L HA 0.176 4.516 4.340 0.000 0.000 0.205 222 L C 0.590 176.974 176.870 -0.810 0.000 1.073 222 L CA 1.845 56.313 54.840 -0.620 0.000 0.745 222 L CB -0.886 40.770 42.059 -0.671 0.000 0.900 222 L HN 0.250 nan 8.230 nan 0.000 0.435 223 F N -1.850 117.976 119.950 -0.206 0.000 2.613 223 F HA 0.412 4.939 4.527 0.000 0.000 0.342 223 F C 1.708 177.423 175.800 -0.143 0.000 1.066 223 F CA -0.655 57.252 58.000 -0.154 0.000 1.002 223 F CB 0.573 39.512 39.000 -0.102 0.000 1.319 223 F HN -0.249 nan 8.300 nan 0.000 0.495 224 R N 0.674 121.234 120.500 0.099 0.000 2.081 224 R HA 0.193 4.533 4.340 0.000 0.000 0.235 224 R C 0.829 177.119 176.300 -0.016 0.000 1.131 224 R CA 1.344 57.432 56.100 -0.020 0.000 0.960 224 R CB -0.534 29.737 30.300 -0.048 0.000 0.856 224 R HN 1.007 nan 8.270 nan 0.000 0.436 225 G N 0.134 108.945 108.800 0.019 0.000 2.632 225 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 225 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 225 G C -1.037 173.844 174.900 -0.031 0.000 1.341 225 G CA 0.051 45.148 45.100 -0.003 0.000 0.880 225 G HN 0.555 nan 8.290 nan 0.000 0.566 226 Q N 0.233 120.015 119.800 -0.030 0.000 2.478 226 Q HA -0.024 4.317 4.340 0.000 0.000 0.323 226 Q C 1.593 177.560 176.000 -0.056 0.000 1.087 226 Q CA 1.062 56.842 55.803 -0.039 0.000 1.056 226 Q CB 0.243 28.962 28.738 -0.033 0.000 1.018 226 Q HN 0.637 nan 8.270 nan 0.000 0.387 227 E N 3.716 123.882 120.200 -0.058 0.000 2.085 227 E HA -0.276 4.074 4.350 0.000 0.000 0.194 227 E C 0.540 177.093 176.600 -0.078 0.000 0.994 227 E CA 1.688 58.045 56.400 -0.072 0.000 0.801 227 E CB 0.273 29.935 29.700 -0.063 0.000 0.743 227 E HN 0.747 nan 8.360 nan 0.000 0.453 228 D N 0.231 120.592 120.400 -0.066 0.000 2.103 228 D HA -0.143 4.497 4.640 0.000 0.000 0.190 228 D C 1.596 177.849 176.300 -0.078 0.000 0.997 228 D CA 1.813 55.773 54.000 -0.067 0.000 0.833 228 D CB -0.435 40.332 40.800 -0.055 0.000 0.961 228 D HN 0.256 nan 8.370 nan 0.000 0.447 229 A N -0.086 122.687 122.820 -0.078 0.000 2.264 229 A HA 0.080 4.400 4.320 0.000 0.000 0.207 229 A C 0.750 178.268 177.584 -0.109 0.000 1.196 229 A CA 0.721 52.703 52.037 -0.092 0.000 0.778 229 A CB -0.332 18.618 19.000 -0.084 0.000 0.779 229 A HN 0.259 nan 8.150 nan 0.000 0.483 230 S N -1.760 113.873 115.700 -0.111 0.000 2.548 230 S HA 0.652 5.122 4.470 0.000 0.000 0.286 230 S C -1.545 172.971 174.600 -0.140 0.000 1.098 230 S CA -0.776 57.349 58.200 -0.125 0.000 0.930 230 S CB 2.096 65.215 63.200 -0.134 0.000 1.070 230 S HN 0.080 nan 8.310 nan 0.000 0.480 231 P HA 0.160 nan 4.420 nan 0.000 0.211 231 P C -0.340 176.825 177.300 -0.224 0.000 1.188 231 P CA 0.769 63.778 63.100 -0.152 0.000 0.904 231 P CB -0.531 31.093 31.700 -0.127 0.000 0.765 232 D N -0.435 119.810 120.400 -0.260 0.000 2.360 232 D HA 0.167 4.807 4.640 0.000 0.000 0.242 232 D C 1.211 177.139 176.300 -0.620 0.000 1.184 232 D CA 0.081 53.799 54.000 -0.470 0.000 0.930 232 D CB 0.624 41.221 40.800 -0.337 0.000 1.161 232 D HN 0.033 nan 8.370 nan 0.000 0.447 233 R N 0.120 119.920 120.500 -1.167 0.000 2.437 233 R HA 0.176 4.517 4.340 0.000 0.000 0.257 233 R C 0.392 176.112 176.300 -0.967 0.000 0.927 233 R CA 0.117 55.662 56.100 -0.924 0.000 1.078 233 R CB 0.360 30.111 30.300 -0.915 0.000 1.161 233 R HN 0.361 nan 8.270 nan 0.000 0.529 234 F N -1.102 118.490 119.950 -0.597 0.000 2.712 234 F HA 0.282 4.809 4.527 0.000 0.000 0.297 234 F C 0.972 176.544 175.800 -0.380 0.000 1.114 234 F CA -0.538 56.983 58.000 -0.798 0.000 1.305 234 F CB 0.097 38.533 39.000 -0.941 0.000 1.086 234 F HN -0.316 nan 8.300 nan 0.000 0.599 235 S N 2.420 118.004 115.700 -0.194 0.000 4.053 235 S HA 0.178 4.648 4.470 0.000 0.000 0.184 235 S C -0.284 173.814 174.600 -0.836 0.000 1.324 235 S CA -0.173 57.858 58.200 -0.282 0.000 0.956 235 S CB -1.766 61.447 63.200 0.022 0.000 1.503 235 S HN 0.611 nan 8.310 nan 0.000 0.440 236 N N -2.445 115.535 118.700 -1.200 0.000 2.710 236 N HA 0.279 5.019 4.740 0.000 0.000 0.257 236 N C 0.396 175.460 175.510 -0.743 0.000 1.327 236 N CA -0.859 51.591 53.050 -1.000 0.000 0.861 236 N CB 0.188 38.436 38.487 -0.397 0.000 1.532 236 N HN -0.174 nan 8.380 nan 0.000 0.499 237 T N -0.541 113.782 114.554 -0.386 0.000 2.622 237 T HA -0.231 4.119 4.350 0.000 0.000 0.266 237 T C 0.999 175.597 174.700 -0.170 0.000 1.047 237 T CA 2.119 64.148 62.100 -0.118 0.000 1.159 237 T CB -0.726 68.029 68.868 -0.188 0.000 0.863 237 T HN 0.806 nan 8.240 nan 0.000 0.422 238 D N -0.105 120.058 120.400 -0.395 0.000 2.157 238 D HA -0.212 4.428 4.640 0.000 0.000 0.191 238 D C 1.864 178.201 176.300 0.063 0.000 1.004 238 D CA 1.503 55.364 54.000 -0.232 0.000 0.854 238 D CB -0.409 40.253 40.800 -0.230 0.000 0.936 238 D HN 0.500 nan 8.370 nan 0.000 0.446 239 Y N 0.643 120.938 120.300 -0.008 0.000 2.097 239 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 239 Y C 2.260 178.246 175.900 0.143 0.000 1.152 239 Y CA 2.357 60.508 58.100 0.084 0.000 1.136 239 Y CB -0.875 37.625 38.460 0.067 0.000 0.975 239 Y HN 0.067 nan 8.280 nan 0.000 0.498 240 A N -0.379 122.515 122.820 0.123 0.000 1.865 240 A HA -0.202 4.119 4.320 0.000 0.000 0.217 240 A C 2.373 180.007 177.584 0.082 0.000 1.191 240 A CA 2.389 54.517 52.037 0.151 0.000 0.623 240 A CB -1.467 17.732 19.000 0.331 0.000 0.826 240 A HN 0.365 nan 8.150 nan 0.000 0.444 241 V N -0.037 119.942 119.914 0.108 0.000 2.231 241 V HA -0.258 3.862 4.120 0.000 0.000 0.248 241 V C 2.865 178.996 176.094 0.061 0.000 1.054 241 V CA 2.300 64.672 62.300 0.121 0.000 1.015 241 V CB -1.642 30.317 31.823 0.226 0.000 0.638 241 V HN 0.633 nan 8.190 nan 0.000 0.444 242 G N -1.876 106.951 108.800 0.046 0.000 2.446 242 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 242 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 242 G C 1.573 176.442 174.900 -0.052 0.000 1.168 242 G CA 1.242 46.345 45.100 0.005 0.000 0.771 242 G HN 0.534 nan 8.290 nan 0.000 0.551 243 Y N 0.547 120.642 120.300 -0.342 0.000 2.165 243 Y HA -0.049 4.501 4.550 0.000 0.000 0.286 243 Y C 2.805 178.617 175.900 -0.146 0.000 1.155 243 Y CA 1.947 59.840 58.100 -0.344 0.000 1.164 243 Y CB -0.225 37.880 38.460 -0.592 0.000 0.978 243 Y HN 0.214 nan 8.280 nan 0.000 0.513 244 M N -1.114 118.448 119.600 -0.064 0.000 2.175 244 M HA -0.164 4.316 4.480 0.000 0.000 0.264 244 M C 1.957 178.203 176.300 -0.090 0.000 1.063 244 M CA 1.456 56.709 55.300 -0.078 0.000 1.119 244 M CB -0.175 32.444 32.600 0.033 0.000 1.377 244 M HN 0.338 nan 8.290 nan 0.000 0.415 245 L N -0.640 120.548 121.223 -0.057 0.000 2.093 245 L HA -0.202 4.138 4.340 0.000 0.000 0.208 245 L C 2.614 179.439 176.870 -0.076 0.000 1.085 245 L CA 1.271 56.084 54.840 -0.046 0.000 0.755 245 L CB -0.541 41.506 42.059 -0.020 0.000 0.904 245 L HN 0.336 nan 8.230 nan 0.000 0.435 246 R N 0.410 120.843 120.500 -0.112 0.000 2.115 246 R HA -0.092 4.249 4.340 0.000 0.000 0.226 246 R C 2.090 178.286 176.300 -0.174 0.000 1.100 246 R CA 0.880 56.906 56.100 -0.123 0.000 0.980 246 R CB -0.087 30.146 30.300 -0.111 0.000 0.875 246 R HN 0.326 nan 8.270 nan 0.000 0.445 247 L N -0.204 120.862 121.223 -0.263 0.000 2.551 247 L HA 0.067 4.407 4.340 0.000 0.000 0.228 247 L C 1.066 177.853 176.870 -0.138 0.000 1.153 247 L CA 0.981 55.670 54.840 -0.252 0.000 0.851 247 L CB 0.191 42.049 42.059 -0.334 0.000 0.959 247 L HN 0.696 nan 8.230 nan 0.000 0.451 248 G N -0.955 107.781 108.800 -0.107 0.000 2.205 248 G HA2 -0.157 3.803 3.960 0.000 0.000 0.180 248 G HA3 -0.157 3.803 3.960 0.000 0.000 0.180 248 G C 0.249 175.114 174.900 -0.059 0.000 1.004 248 G CA -0.224 44.832 45.100 -0.073 0.000 0.670 248 G HN 0.379 nan 8.290 nan 0.000 0.496 249 A N 1.154 123.941 122.820 -0.054 0.000 2.347 249 A HA 0.697 5.017 4.320 0.000 0.000 0.287 249 A C -1.848 175.725 177.584 -0.018 0.000 1.199 249 A CA -1.018 51.000 52.037 -0.032 0.000 0.851 249 A CB 0.224 19.214 19.000 -0.017 0.000 1.118 249 A HN 0.114 nan 8.150 nan 0.000 0.525 250 P HA 0.161 nan 4.420 nan 0.000 0.268 250 P C 0.915 178.224 177.300 0.014 0.000 1.204 250 P CA 0.454 63.552 63.100 -0.003 0.000 0.768 250 P CB 1.102 32.800 31.700 -0.004 0.000 0.842 251 A N 3.354 126.182 122.820 0.014 0.000 1.940 251 A HA -0.196 4.124 4.320 0.000 0.000 0.219 251 A C 2.078 179.689 177.584 0.044 0.000 1.176 251 A CA 2.241 54.294 52.037 0.026 0.000 0.631 251 A CB -1.559 17.451 19.000 0.017 0.000 0.814 251 A HN 0.595 nan 8.150 nan 0.000 0.446 252 S N -0.781 114.944 115.700 0.040 0.000 2.474 252 S HA -0.047 4.423 4.470 0.000 0.000 0.235 252 S C 1.394 176.032 174.600 0.064 0.000 0.997 252 S CA 1.367 59.597 58.200 0.050 0.000 0.949 252 S CB -0.171 63.049 63.200 0.034 0.000 0.766 252 S HN 0.604 nan 8.310 nan 0.000 0.517 253 K N -0.002 120.437 120.400 0.065 0.000 2.373 253 K HA 0.354 4.674 4.320 0.000 0.000 0.202 253 K C -0.776 175.894 176.600 0.116 0.000 1.025 253 K CA -0.248 56.097 56.287 0.097 0.000 1.115 253 K CB 0.389 32.932 32.500 0.073 0.000 0.858 253 K HN 0.249 nan 8.250 nan 0.000 0.525 254 L N 1.602 122.878 121.223 0.088 0.000 2.287 254 L HA 0.297 4.637 4.340 0.000 0.000 0.287 254 L C -0.967 175.955 176.870 0.086 0.000 1.022 254 L CA -0.681 54.215 54.840 0.094 0.000 0.814 254 L CB 1.528 43.629 42.059 0.071 0.000 1.217 254 L HN -0.257 nan 8.230 nan 0.000 0.420 255 V N 6.037 126.016 119.914 0.108 0.000 2.398 255 V HA 0.423 4.543 4.120 0.000 0.000 0.286 255 V C 0.241 176.409 176.094 0.123 0.000 1.026 255 V CA -0.555 61.790 62.300 0.075 0.000 0.868 255 V CB 1.476 33.313 31.823 0.024 0.000 0.982 255 V HN 0.829 nan 8.190 nan 0.000 0.443 256 M N 4.117 123.783 119.600 0.110 0.000 2.108 256 M HA 0.534 5.014 4.480 0.000 0.000 0.354 256 M C 0.637 177.046 176.300 0.182 0.000 1.229 256 M CA -0.196 55.190 55.300 0.143 0.000 1.081 256 M CB 0.621 33.303 32.600 0.136 0.000 1.606 256 M HN 0.839 nan 8.290 nan 0.000 0.467 257 G N 6.176 115.115 108.800 0.233 0.000 2.406 257 G HA2 0.505 4.466 3.960 0.000 0.000 0.251 257 G HA3 0.505 4.466 3.960 0.000 0.000 0.251 257 G C -0.732 174.397 174.900 0.382 0.000 1.271 257 G CA -0.523 44.795 45.100 0.364 0.000 0.859 257 G HN 0.800 nan 8.290 nan 0.000 0.540 258 I N 4.145 124.929 120.570 0.357 0.000 2.498 258 I HA 0.337 4.507 4.170 0.000 0.000 0.290 258 I C -2.179 174.067 176.117 0.216 0.000 1.032 258 I CA -2.324 59.123 61.300 0.246 0.000 1.073 258 I CB 3.276 41.363 38.000 0.144 0.000 1.251 258 I HN 0.322 nan 8.210 nan 0.000 0.426 259 P HA 0.192 nan 4.420 nan 0.000 0.294 259 P C 0.108 177.406 177.300 -0.003 0.000 1.294 259 P CA -0.379 62.664 63.100 -0.095 0.000 0.827 259 P CB 1.467 32.799 31.700 -0.613 0.000 0.992 260 T N -0.303 114.359 114.554 0.180 0.000 3.186 260 T HA 0.360 4.710 4.350 0.000 0.000 0.257 260 T C 0.273 175.145 174.700 0.286 0.000 1.029 260 T CA -0.328 61.879 62.100 0.178 0.000 0.916 260 T CB -1.091 67.898 68.868 0.200 0.000 1.041 260 T HN 0.391 nan 8.240 nan 0.000 0.562 261 F N -1.068 118.964 119.950 0.137 0.000 2.620 261 F HA 0.913 5.440 4.527 0.000 0.000 0.320 261 F C -0.172 175.717 175.800 0.149 0.000 1.069 261 F CA -1.813 56.237 58.000 0.082 0.000 0.953 261 F CB 1.049 40.051 39.000 0.004 0.000 1.322 261 F HN 0.071 nan 8.300 nan 0.000 0.479 262 G N 0.872 109.727 108.800 0.091 0.000 2.498 262 G HA2 0.622 4.582 3.960 0.000 0.000 0.312 262 G HA3 0.622 4.582 3.960 0.000 0.000 0.312 262 G C -1.506 173.342 174.900 -0.086 0.000 1.230 262 G CA -1.280 43.829 45.100 0.015 0.000 0.968 262 G HN 0.580 nan 8.290 nan 0.000 0.481 263 R N 0.378 120.756 120.500 -0.202 0.000 2.346 263 R HA 0.529 4.869 4.340 0.000 0.000 0.311 263 R C 0.150 176.218 176.300 -0.386 0.000 0.983 263 R CA -0.408 55.527 56.100 -0.275 0.000 0.880 263 R CB 1.426 31.576 30.300 -0.250 0.000 1.100 263 R HN 0.707 nan 8.270 nan 0.000 0.453 264 S N 1.922 117.325 115.700 -0.495 0.000 2.681 264 S HA 0.816 5.286 4.470 0.000 0.000 0.299 264 S C -0.529 173.598 174.600 -0.789 0.000 1.113 264 S CA -0.604 57.301 58.200 -0.491 0.000 1.013 264 S CB 1.305 64.347 63.200 -0.263 0.000 1.076 264 S HN 0.339 nan 8.310 nan 0.000 0.534 265 F N -0.776 119.275 119.950 0.168 0.000 2.626 265 F HA 0.516 5.043 4.527 0.000 0.000 0.311 265 F C 0.064 175.938 175.800 0.122 0.000 1.088 265 F CA -0.791 57.278 58.000 0.115 0.000 0.949 265 F CB 2.118 41.148 39.000 0.050 0.000 1.322 265 F HN 0.502 nan 8.300 nan 0.000 0.461 266 T N 3.574 118.294 114.554 0.277 0.000 2.770 266 T HA 0.507 4.857 4.350 0.000 0.000 0.297 266 T C -0.012 174.780 174.700 0.153 0.000 0.997 266 T CA -0.517 61.698 62.100 0.191 0.000 0.949 266 T CB 0.146 69.093 68.868 0.131 0.000 0.941 266 T HN 0.305 nan 8.240 nan 0.000 0.457 267 L N 2.187 123.507 121.223 0.162 0.000 2.483 267 L HA 0.252 4.592 4.340 0.000 0.000 0.276 267 L C 1.377 178.284 176.870 0.061 0.000 1.213 267 L CA -0.270 54.627 54.840 0.096 0.000 0.843 267 L CB 0.293 42.439 42.059 0.144 0.000 1.107 267 L HN 0.735 nan 8.230 nan 0.000 0.487 268 A N 1.364 124.196 122.820 0.019 0.000 2.343 268 A HA 0.281 4.601 4.320 0.000 0.000 0.223 268 A C 0.715 178.307 177.584 0.013 0.000 1.214 268 A CA 0.572 52.617 52.037 0.014 0.000 0.900 268 A CB 0.150 19.145 19.000 -0.008 0.000 0.942 268 A HN 0.765 nan 8.150 nan 0.000 0.507 269 S N -1.662 114.048 115.700 0.016 0.000 2.880 269 S HA 0.385 4.855 4.470 0.000 0.000 0.308 269 S C 0.769 175.392 174.600 0.039 0.000 1.195 269 S CA 0.506 58.718 58.200 0.018 0.000 0.866 269 S CB 0.496 63.696 63.200 -0.001 0.000 1.254 269 S HN 0.674 nan 8.310 nan 0.000 0.571 270 S N -0.734 114.988 115.700 0.036 0.000 2.603 270 S HA 0.214 4.684 4.470 0.000 0.000 0.220 270 S C 0.116 174.752 174.600 0.060 0.000 0.967 270 S CA -0.168 58.064 58.200 0.053 0.000 0.920 270 S CB -0.717 62.508 63.200 0.043 0.000 0.773 270 S HN 0.673 nan 8.310 nan 0.000 0.529 271 E N 2.016 122.239 120.200 0.038 0.000 2.316 271 E HA 0.260 4.610 4.350 0.000 0.000 0.275 271 E C 0.517 177.156 176.600 0.066 0.000 1.029 271 E CA 0.206 56.625 56.400 0.031 0.000 0.871 271 E CB 0.944 30.633 29.700 -0.018 0.000 1.022 271 E HN 0.524 nan 8.360 nan 0.000 0.418 272 T N -0.607 114.022 114.554 0.125 0.000 3.111 272 T HA 0.280 4.630 4.350 0.000 0.000 0.284 272 T C 0.702 175.615 174.700 0.356 0.000 0.983 272 T CA -0.376 61.896 62.100 0.287 0.000 0.900 272 T CB 0.532 69.619 68.868 0.364 0.000 1.132 272 T HN 0.363 nan 8.240 nan 0.000 0.531 273 G N 1.097 109.970 108.800 0.123 0.000 2.543 273 G HA2 0.537 4.498 3.960 0.000 0.000 0.290 273 G HA3 0.537 4.498 3.960 0.000 0.000 0.290 273 G C -0.397 174.428 174.900 -0.125 0.000 1.310 273 G CA -0.660 44.483 45.100 0.072 0.000 1.025 273 G HN 0.302 nan 8.290 nan 0.000 0.502 274 V N 0.608 120.445 119.914 -0.128 0.000 2.599 274 V HA 0.391 4.511 4.120 0.000 0.000 0.300 274 V C 1.596 177.511 176.094 -0.299 0.000 1.034 274 V CA 1.804 63.958 62.300 -0.244 0.000 1.115 274 V CB 0.449 32.214 31.823 -0.097 0.000 0.934 274 V HN 1.826 nan 8.190 nan 0.000 0.485 275 G N 3.477 112.008 108.800 -0.448 0.000 2.159 275 G HA2 -0.109 3.851 3.960 0.000 0.000 0.256 275 G HA3 -0.109 3.851 3.960 0.000 0.000 0.256 275 G C 0.393 175.096 174.900 -0.328 0.000 0.977 275 G CA 0.199 45.087 45.100 -0.354 0.000 0.652 275 G HN 1.497 nan 8.290 nan 0.000 0.531 276 A N 0.425 123.010 122.820 -0.392 0.000 2.366 276 A HA 0.687 5.007 4.320 0.000 0.000 0.249 276 A C -1.603 175.797 177.584 -0.307 0.000 1.084 276 A CA -0.688 51.173 52.037 -0.294 0.000 0.794 276 A CB 0.262 19.106 19.000 -0.259 0.000 1.034 276 A HN 0.185 nan 8.150 nan 0.000 0.491 277 P HA 0.332 nan 4.420 nan 0.000 0.271 277 P C -0.563 176.643 177.300 -0.157 0.000 1.216 277 P CA 0.307 63.309 63.100 -0.163 0.000 0.771 277 P CB 0.392 32.033 31.700 -0.099 0.000 0.864 278 I N -1.188 119.293 120.570 -0.148 0.000 3.042 278 I HA 0.574 4.744 4.170 0.000 0.000 0.310 278 I C 0.462 176.562 176.117 -0.029 0.000 1.117 278 I CA -0.831 60.419 61.300 -0.084 0.000 1.003 278 I CB 2.578 40.509 38.000 -0.115 0.000 1.228 278 I HN 0.182 nan 8.210 nan 0.000 0.443 279 S N 1.184 116.897 115.700 0.022 0.000 2.539 279 S HA 0.722 5.192 4.470 0.000 0.000 0.221 279 S C 0.592 175.224 174.600 0.052 0.000 0.987 279 S CA 0.122 58.339 58.200 0.028 0.000 0.929 279 S CB 0.063 63.284 63.200 0.035 0.000 0.832 279 S HN 1.599 nan 8.310 nan 0.000 0.492 280 G N 1.549 110.402 108.800 0.088 0.000 2.356 280 G HA2 0.305 4.266 3.960 0.000 0.000 0.288 280 G HA3 0.305 4.266 3.960 0.000 0.000 0.288 280 G C -3.492 171.520 174.900 0.186 0.000 1.302 280 G CA -0.646 44.526 45.100 0.120 0.000 0.887 280 G HN 0.091 nan 8.290 nan 0.000 0.521 281 P HA 0.372 nan 4.420 nan 0.000 0.271 281 P C 0.827 178.168 177.300 0.068 0.000 1.233 281 P CA 0.711 63.876 63.100 0.108 0.000 0.789 281 P CB 0.445 32.177 31.700 0.052 0.000 0.951 282 G N 0.723 109.517 108.800 -0.010 0.000 2.634 282 G HA2 0.327 4.288 3.960 0.000 0.000 0.255 282 G HA3 0.327 4.288 3.960 0.000 0.000 0.255 282 G C 0.164 175.066 174.900 0.002 0.000 1.205 282 G CA -0.861 44.243 45.100 0.006 0.000 0.884 282 G HN 0.440 nan 8.290 nan 0.000 0.549 283 I N 1.670 122.255 120.570 0.025 0.000 2.710 283 I HA 0.047 4.217 4.170 0.000 0.000 0.286 283 I C -1.649 174.468 176.117 0.001 0.000 1.181 283 I CA -1.143 60.174 61.300 0.027 0.000 1.430 283 I CB 0.889 38.923 38.000 0.056 0.000 1.367 283 I HN 0.234 nan 8.210 nan 0.000 0.577 284 P HA -0.005 nan 4.420 nan 0.000 0.266 284 P C 0.070 177.370 177.300 0.000 0.000 1.193 284 P CA -0.098 62.998 63.100 -0.007 0.000 0.770 284 P CB 0.391 32.092 31.700 0.001 0.000 0.836 285 G N 1.573 110.370 108.800 -0.005 0.000 2.527 285 G HA2 0.034 3.994 3.960 0.000 0.000 0.248 285 G HA3 0.034 3.994 3.960 0.000 0.000 0.248 285 G C 0.932 175.859 174.900 0.046 0.000 1.231 285 G CA -0.486 44.626 45.100 0.019 0.000 0.838 285 G HN 0.517 nan 8.290 nan 0.000 0.570 286 R N 0.687 121.225 120.500 0.064 0.000 2.105 286 R HA -0.095 4.245 4.340 0.000 0.000 0.239 286 R C 1.352 177.530 176.300 -0.202 0.000 1.135 286 R CA 1.669 57.718 56.100 -0.086 0.000 0.967 286 R CB -0.173 30.042 30.300 -0.141 0.000 0.861 286 R HN 0.582 nan 8.270 nan 0.000 0.442 287 F N -1.282 118.733 119.950 0.108 0.000 2.622 287 F HA 0.104 4.631 4.527 0.000 0.000 0.288 287 F C 2.320 178.190 175.800 0.117 0.000 1.120 287 F CA 0.862 58.954 58.000 0.153 0.000 1.423 287 F CB 0.071 39.238 39.000 0.278 0.000 1.127 287 F HN 0.051 nan 8.300 nan 0.000 0.588 288 T N -2.760 111.928 114.554 0.224 0.000 3.065 288 T HA 0.063 4.413 4.350 0.000 0.000 0.252 288 T C 0.701 175.456 174.700 0.091 0.000 1.099 288 T CA -0.200 61.980 62.100 0.133 0.000 1.063 288 T CB -0.521 68.368 68.868 0.035 0.000 0.948 288 T HN 0.088 nan 8.240 nan 0.000 0.506 289 K N 1.869 122.311 120.400 0.070 0.000 4.116 289 K HA -0.199 4.121 4.320 0.000 0.000 0.277 289 K C -0.340 176.272 176.600 0.021 0.000 0.835 289 K CA 0.731 57.042 56.287 0.040 0.000 0.740 289 K CB -1.229 31.301 32.500 0.051 0.000 1.714 289 K HN 0.774 nan 8.250 nan 0.000 0.433 290 E N 0.256 120.455 120.200 -0.002 0.000 2.428 290 E HA 0.354 4.704 4.350 0.000 0.000 0.307 290 E C -0.967 175.609 176.600 -0.041 0.000 0.902 290 E CA -0.297 56.087 56.400 -0.026 0.000 0.799 290 E CB 1.129 30.803 29.700 -0.042 0.000 1.351 290 E HN 0.377 nan 8.360 nan 0.000 0.392 291 A N 2.388 125.188 122.820 -0.032 0.000 2.587 291 A HA 0.402 4.722 4.320 0.000 0.000 0.235 291 A C 1.348 178.898 177.584 -0.057 0.000 1.044 291 A CA 1.378 53.396 52.037 -0.032 0.000 0.754 291 A CB -0.345 18.648 19.000 -0.010 0.000 0.968 291 A HN 1.432 nan 8.150 nan 0.000 0.509 292 G N 1.733 110.484 108.800 -0.083 0.000 2.176 292 G HA2 -0.154 3.806 3.960 0.000 0.000 0.253 292 G HA3 -0.154 3.806 3.960 0.000 0.000 0.253 292 G C 0.320 175.129 174.900 -0.152 0.000 0.979 292 G CA 0.623 45.638 45.100 -0.142 0.000 0.641 292 G HN 1.431 nan 8.290 nan 0.000 0.530 293 T N 0.354 114.840 114.554 -0.114 0.000 2.900 293 T HA 0.743 5.093 4.350 0.000 0.000 0.295 293 T C -0.530 174.117 174.700 -0.090 0.000 1.044 293 T CA -0.437 61.612 62.100 -0.084 0.000 0.995 293 T CB 2.271 71.080 68.868 -0.098 0.000 1.072 293 T HN 0.482 nan 8.240 nan 0.000 0.473 294 L N 1.648 122.829 121.223 -0.071 0.000 2.526 294 L HA 0.679 5.019 4.340 0.000 0.000 0.263 294 L C -0.074 176.724 176.870 -0.121 0.000 0.943 294 L CA -1.217 53.540 54.840 -0.138 0.000 0.859 294 L CB 1.853 43.780 42.059 -0.219 0.000 1.313 294 L HN 0.792 nan 8.230 nan 0.000 0.406 295 A N 1.238 123.888 122.820 -0.284 0.000 2.351 295 A HA 0.186 4.506 4.320 0.000 0.000 0.257 295 A C 0.458 177.841 177.584 -0.334 0.000 1.087 295 A CA 0.083 51.906 52.037 -0.358 0.000 0.798 295 A CB 0.163 18.624 19.000 -0.898 0.000 1.033 295 A HN 0.776 nan 8.150 nan 0.000 0.488 296 Y N 1.575 121.749 120.300 -0.211 0.000 2.193 296 Y HA -0.350 4.200 4.550 0.000 0.000 0.285 296 Y C 1.978 177.785 175.900 -0.155 0.000 1.166 296 Y CA 2.944 60.974 58.100 -0.118 0.000 1.181 296 Y CB -0.622 37.857 38.460 0.032 0.000 0.976 296 Y HN 0.837 nan 8.280 nan 0.000 0.520 297 Y N -1.173 118.964 120.300 -0.272 0.000 2.293 297 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 297 Y C 1.905 177.496 175.900 -0.515 0.000 1.137 297 Y CA 1.161 58.955 58.100 -0.511 0.000 1.202 297 Y CB -1.219 36.745 38.460 -0.828 0.000 0.990 297 Y HN 0.139 nan 8.280 nan 0.000 0.537 298 E N 0.872 120.716 120.200 -0.595 0.000 2.150 298 E HA -0.082 4.268 4.350 0.000 0.000 0.193 298 E C 2.073 178.580 176.600 -0.154 0.000 0.985 298 E CA 1.278 57.525 56.400 -0.255 0.000 0.814 298 E CB -0.179 29.357 29.700 -0.272 0.000 0.752 298 E HN 0.578 nan 8.360 nan 0.000 0.466 299 I N 0.588 120.974 120.570 -0.306 0.000 2.252 299 I HA -0.292 3.878 4.170 0.000 0.000 0.245 299 I C 2.318 178.293 176.117 -0.237 0.000 1.102 299 I CA 0.525 61.631 61.300 -0.324 0.000 1.385 299 I CB -0.290 37.361 38.000 -0.582 0.000 1.064 299 I HN 0.236 nan 8.210 nan 0.000 0.414 300 c N 0.725 119.122 118.600 -0.338 0.000 2.411 300 c HA -0.190 4.380 4.570 0.000 0.000 0.279 300 c C 2.421 176.498 174.090 -0.021 0.000 1.288 300 c CA 0.935 57.142 56.329 -0.203 0.000 1.764 300 c CB -1.042 41.359 42.510 -0.182 0.000 1.974 300 c HN 0.524 nan 8.230 nan 0.000 0.498 301 D N -0.373 120.067 120.400 0.067 0.000 2.123 301 D HA -0.078 4.562 4.640 0.000 0.000 0.200 301 D C 1.769 178.120 176.300 0.084 0.000 0.976 301 D CA 0.867 54.941 54.000 0.123 0.000 0.831 301 D CB -0.511 40.426 40.800 0.228 0.000 0.974 301 D HN 0.478 nan 8.370 nan 0.000 0.469 302 F N 1.580 121.495 119.950 -0.058 0.000 2.126 302 F HA -0.159 4.368 4.527 0.000 0.000 0.299 302 F C 2.108 177.864 175.800 -0.074 0.000 1.096 302 F CA 1.162 59.120 58.000 -0.069 0.000 1.255 302 F CB -0.287 38.642 39.000 -0.118 0.000 0.997 302 F HN -0.103 nan 8.300 nan 0.000 0.479 303 L N 0.261 121.480 121.223 -0.006 0.000 2.187 303 L HA -0.191 4.149 4.340 0.000 0.000 0.213 303 L C 0.943 177.733 176.870 -0.134 0.000 1.100 303 L CA 0.840 55.633 54.840 -0.077 0.000 0.765 303 L CB -0.771 41.271 42.059 -0.028 0.000 0.904 303 L HN -0.027 nan 8.230 nan 0.000 0.437 304 R N 0.883 121.318 120.500 -0.110 0.000 2.457 304 R HA 0.123 4.463 4.340 0.000 0.000 0.335 304 R C 1.088 177.304 176.300 -0.141 0.000 1.003 304 R CA 0.687 56.731 56.100 -0.093 0.000 1.003 304 R CB -0.265 30.003 30.300 -0.054 0.000 0.950 304 R HN 0.381 nan 8.270 nan 0.000 0.428 305 G N 1.249 109.976 108.800 -0.123 0.000 2.176 305 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 305 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 305 G C 0.205 175.003 174.900 -0.170 0.000 0.979 305 G CA 0.016 45.041 45.100 -0.126 0.000 0.641 305 G HN 0.809 nan 8.290 nan 0.000 0.530 306 A N -0.805 121.882 122.820 -0.221 0.000 2.247 306 A HA 0.913 5.233 4.320 0.000 0.000 0.313 306 A C 0.274 177.778 177.584 -0.132 0.000 1.109 306 A CA 0.518 52.409 52.037 -0.245 0.000 0.890 306 A CB 1.065 19.813 19.000 -0.419 0.000 1.239 306 A HN 0.733 nan 8.150 nan 0.000 0.506 307 T N 0.520 115.016 114.554 -0.097 0.000 2.809 307 T HA 0.503 4.854 4.350 0.000 0.000 0.284 307 T C -0.789 173.762 174.700 -0.248 0.000 0.992 307 T CA -0.230 61.775 62.100 -0.158 0.000 0.957 307 T CB 1.109 69.905 68.868 -0.119 0.000 0.942 307 T HN 0.428 nan 8.240 nan 0.000 0.439 308 V N 5.011 124.736 119.914 -0.314 0.000 2.439 308 V HA 0.390 4.510 4.120 0.000 0.000 0.282 308 V C -0.247 175.478 176.094 -0.615 0.000 1.039 308 V CA -0.721 61.385 62.300 -0.323 0.000 0.913 308 V CB 0.969 32.729 31.823 -0.105 0.000 0.983 308 V HN 0.815 nan 8.190 nan 0.000 0.460 309 H N 4.584 123.339 119.070 -0.525 0.000 2.589 309 H HA 0.458 5.014 4.556 0.000 0.000 0.335 309 H C -0.356 174.727 175.328 -0.408 0.000 1.019 309 H CA -0.799 54.922 56.048 -0.545 0.000 1.213 309 H CB 1.754 30.959 29.762 -0.927 0.000 1.472 309 H HN 0.433 nan 8.280 nan 0.000 0.508 310 R N 3.329 123.781 120.500 -0.079 0.000 2.248 310 R HA 0.230 4.570 4.340 0.000 0.000 0.328 310 R C 0.219 176.546 176.300 0.045 0.000 1.067 310 R CA -0.469 55.610 56.100 -0.034 0.000 0.924 310 R CB 0.511 30.797 30.300 -0.022 0.000 1.013 310 R HN 0.554 nan 8.270 nan 0.000 0.454 311 I N 5.606 126.228 120.570 0.086 0.000 2.389 311 I HA 0.028 4.198 4.170 0.000 0.000 0.295 311 I C 0.872 177.029 176.117 0.068 0.000 1.117 311 I CA -0.094 61.291 61.300 0.142 0.000 1.317 311 I CB 0.133 38.246 38.000 0.188 0.000 1.431 311 I HN 0.291 nan 8.210 nan 0.000 0.521 312 L N 6.409 127.669 121.223 0.061 0.000 2.525 312 L HA 0.064 4.404 4.340 0.000 0.000 0.278 312 L C 1.485 178.371 176.870 0.027 0.000 1.218 312 L CA 0.880 55.740 54.840 0.034 0.000 0.878 312 L CB 0.232 42.307 42.059 0.027 0.000 1.127 312 L HN 0.974 nan 8.230 nan 0.000 0.492 313 G N 1.827 110.638 108.800 0.018 0.000 2.317 313 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 313 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 313 G C 0.848 175.794 174.900 0.076 0.000 1.042 313 G CA 0.341 45.449 45.100 0.013 0.000 0.623 313 G HN 0.629 nan 8.290 nan 0.000 0.509 314 Q N -0.607 119.226 119.800 0.055 0.000 2.378 314 Q HA 0.187 4.528 4.340 0.000 0.000 0.216 314 Q C 1.114 177.107 176.000 -0.011 0.000 0.892 314 Q CA 0.573 56.391 55.803 0.025 0.000 0.931 314 Q CB 0.412 29.118 28.738 -0.054 0.000 1.086 314 Q HN 0.510 nan 8.270 nan 0.000 0.528 315 Q N -0.760 119.048 119.800 0.013 0.000 2.460 315 Q HA -0.141 4.199 4.340 0.000 0.000 0.248 315 Q C -0.327 175.613 176.000 -0.100 0.000 0.847 315 Q CA 1.177 56.976 55.803 -0.007 0.000 1.214 315 Q CB -2.401 26.370 28.738 0.055 0.000 1.523 315 Q HN 0.363 nan 8.270 nan 0.000 0.602 316 V N -3.089 116.719 119.914 -0.177 0.000 3.001 316 V HA 0.940 5.060 4.120 0.000 0.000 0.314 316 V C -2.539 173.463 176.094 -0.154 0.000 1.099 316 V CA -2.170 59.964 62.300 -0.277 0.000 0.989 316 V CB 2.638 34.015 31.823 -0.744 0.000 1.040 316 V HN -0.110 nan 8.190 nan 0.000 0.434 317 P HA 0.577 nan 4.420 nan 0.000 0.289 317 P C -2.071 175.146 177.300 -0.138 0.000 1.293 317 P CA -0.447 62.540 63.100 -0.189 0.000 0.897 317 P CB 1.896 33.396 31.700 -0.334 0.000 1.166 318 Y N -1.198 119.022 120.300 -0.132 0.000 2.524 318 Y HA 0.841 5.391 4.550 0.000 0.000 0.347 318 Y C -1.655 174.200 175.900 -0.075 0.000 1.005 318 Y CA -1.610 56.350 58.100 -0.234 0.000 1.025 318 Y CB 1.096 39.144 38.460 -0.686 0.000 1.275 318 Y HN 0.586 nan 8.280 nan 0.000 0.460 319 A N 1.863 124.780 122.820 0.162 0.000 2.401 319 A HA 0.811 5.131 4.320 0.000 0.000 0.310 319 A C -0.911 176.818 177.584 0.242 0.000 1.075 319 A CA -0.603 51.549 52.037 0.191 0.000 0.746 319 A CB 1.790 21.008 19.000 0.364 0.000 1.277 319 A HN 0.975 nan 8.150 nan 0.000 0.425 320 T N 0.522 115.249 114.554 0.288 0.000 2.916 320 T HA 0.663 5.014 4.350 0.000 0.000 0.305 320 T C -1.351 173.492 174.700 0.240 0.000 1.119 320 T CA -0.540 61.785 62.100 0.374 0.000 1.008 320 T CB 1.011 70.117 68.868 0.397 0.000 1.129 320 T HN 0.798 nan 8.240 nan 0.000 0.480 321 K N 2.755 123.302 120.400 0.244 0.000 2.571 321 K HA 0.525 4.846 4.320 0.000 0.000 0.252 321 K C 0.425 177.093 176.600 0.114 0.000 0.956 321 K CA 0.206 56.493 56.287 0.000 0.000 0.822 321 K CB 0.994 33.225 32.500 -0.449 0.000 1.286 321 K HN 1.102 nan 8.250 nan 0.000 0.439 322 G N 3.405 112.262 108.800 0.095 0.000 2.566 322 G HA2 -0.382 3.578 3.960 0.000 0.000 0.280 322 G HA3 -0.382 3.578 3.960 0.000 0.000 0.280 322 G C 0.048 175.052 174.900 0.173 0.000 1.225 322 G CA 0.539 45.707 45.100 0.113 0.000 0.966 322 G HN 0.887 nan 8.290 nan 0.000 0.560 323 N N 1.147 119.950 118.700 0.172 0.000 2.322 323 N HA 0.154 4.894 4.740 0.000 0.000 0.216 323 N C 0.198 175.856 175.510 0.246 0.000 1.144 323 N CA 0.549 53.711 53.050 0.186 0.000 0.830 323 N CB 0.430 38.998 38.487 0.133 0.000 1.034 323 N HN 0.586 nan 8.380 nan 0.000 0.484 324 Q N 0.041 120.038 119.800 0.328 0.000 2.309 324 Q HA 0.342 4.682 4.340 0.000 0.000 0.264 324 Q C -1.518 174.788 176.000 0.509 0.000 1.008 324 Q CA -0.312 55.720 55.803 0.382 0.000 0.853 324 Q CB 2.066 31.061 28.738 0.428 0.000 1.314 324 Q HN 0.434 nan 8.270 nan 0.000 0.448 325 W N 2.142 123.563 121.300 0.202 0.000 2.957 325 W HA 0.573 5.234 4.660 0.000 0.000 0.336 325 W C -1.562 175.022 176.519 0.110 0.000 1.087 325 W CA -0.715 56.779 57.345 0.248 0.000 1.235 325 W CB 1.329 30.957 29.460 0.280 0.000 1.399 325 W HN 0.347 nan 8.180 nan 0.000 0.480 326 V N 6.187 126.117 119.914 0.028 0.000 2.668 326 V HA 0.850 4.970 4.120 0.000 0.000 0.304 326 V C -0.479 175.623 176.094 0.013 0.000 1.071 326 V CA -0.399 61.890 62.300 -0.019 0.000 0.894 326 V CB 1.467 33.089 31.823 -0.335 0.000 1.008 326 V HN 0.701 nan 8.190 nan 0.000 0.425 327 G N 5.899 114.777 108.800 0.130 0.000 2.332 327 G HA2 0.680 4.640 3.960 0.000 0.000 0.310 327 G HA3 0.680 4.640 3.960 0.000 0.000 0.310 327 G C -1.191 173.700 174.900 -0.016 0.000 1.123 327 G CA -0.082 44.977 45.100 -0.069 0.000 0.873 327 G HN 1.339 nan 8.290 nan 0.000 0.460 328 Y N -0.823 119.397 120.300 -0.133 0.000 2.905 328 Y HA 0.690 5.241 4.550 0.000 0.000 0.322 328 Y C -1.192 174.844 175.900 0.226 0.000 1.455 328 Y CA -1.768 56.361 58.100 0.049 0.000 1.083 328 Y CB 0.811 39.322 38.460 0.084 0.000 1.473 328 Y HN 0.349 nan 8.280 nan 0.000 0.449 329 D N 0.638 121.137 120.400 0.165 0.000 2.340 329 D HA 0.417 5.057 4.640 0.000 0.000 0.240 329 D C -1.493 174.858 176.300 0.085 0.000 1.001 329 D CA -0.043 53.968 54.000 0.019 0.000 0.888 329 D CB 2.329 43.135 40.800 0.011 0.000 1.310 329 D HN 0.721 nan 8.370 nan 0.000 0.474 330 D N -0.445 119.951 120.400 -0.007 0.000 2.652 330 D HA 0.116 4.756 4.640 0.000 0.000 0.285 330 D C 0.750 177.035 176.300 -0.025 0.000 1.173 330 D CA -0.419 53.600 54.000 0.031 0.000 0.981 330 D CB 0.533 41.481 40.800 0.247 0.000 1.440 330 D HN -0.016 nan 8.370 nan 0.000 0.485 331 Q N -0.003 119.800 119.800 0.006 0.000 2.082 331 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 331 Q C 1.726 177.733 176.000 0.012 0.000 1.002 331 Q CA 2.580 58.390 55.803 0.012 0.000 0.868 331 Q CB -0.213 28.554 28.738 0.048 0.000 0.931 331 Q HN 0.690 nan 8.270 nan 0.000 0.414 332 E N -0.512 119.700 120.200 0.019 0.000 2.058 332 E HA -0.213 4.137 4.350 0.000 0.000 0.194 332 E C 2.028 178.624 176.600 -0.006 0.000 0.997 332 E CA 1.511 57.917 56.400 0.010 0.000 0.801 332 E CB -0.017 29.689 29.700 0.009 0.000 0.746 332 E HN 0.479 nan 8.360 nan 0.000 0.450 333 S N 0.223 115.906 115.700 -0.028 0.000 2.368 333 S HA -0.141 4.329 4.470 0.000 0.000 0.224 333 S C 2.288 176.867 174.600 -0.035 0.000 1.029 333 S CA 1.323 59.495 58.200 -0.048 0.000 0.988 333 S CB -0.803 62.342 63.200 -0.091 0.000 0.838 333 S HN 0.284 nan 8.310 nan 0.000 0.462 334 V N 0.427 120.325 119.914 -0.027 0.000 2.490 334 V HA -0.049 4.071 4.120 0.000 0.000 0.250 334 V C 2.476 178.571 176.094 0.000 0.000 1.061 334 V CA 1.982 64.274 62.300 -0.013 0.000 1.064 334 V CB -1.132 30.683 31.823 -0.014 0.000 0.670 334 V HN 0.460 nan 8.190 nan 0.000 0.461 335 K N 0.794 121.197 120.400 0.005 0.000 2.026 335 K HA -0.152 4.168 4.320 0.000 0.000 0.208 335 K C 2.417 179.032 176.600 0.025 0.000 1.048 335 K CA 1.949 58.245 56.287 0.016 0.000 0.929 335 K CB -0.336 32.176 32.500 0.020 0.000 0.713 335 K HN 0.582 nan 8.250 nan 0.000 0.439 336 S N 0.918 116.633 115.700 0.025 0.000 2.370 336 S HA -0.139 4.331 4.470 0.000 0.000 0.226 336 S C 1.706 176.342 174.600 0.060 0.000 1.033 336 S CA 1.410 59.639 58.200 0.049 0.000 1.011 336 S CB -0.156 63.068 63.200 0.040 0.000 0.852 336 S HN 0.318 nan 8.310 nan 0.000 0.457 337 K N 0.559 120.969 120.400 0.017 0.000 2.097 337 K HA -0.022 4.299 4.320 0.000 0.000 0.206 337 K C 2.020 178.665 176.600 0.074 0.000 1.049 337 K CA 1.009 57.308 56.287 0.019 0.000 0.933 337 K CB -0.281 32.206 32.500 -0.021 0.000 0.717 337 K HN 0.159 nan 8.250 nan 0.000 0.442 338 V N 1.101 121.034 119.914 0.031 0.000 2.358 338 V HA -0.248 3.872 4.120 0.000 0.000 0.246 338 V C 2.385 178.473 176.094 -0.010 0.000 1.047 338 V CA 1.714 64.006 62.300 -0.014 0.000 1.035 338 V CB -0.386 31.416 31.823 -0.034 0.000 0.658 338 V HN 0.308 nan 8.190 nan 0.000 0.452 339 Q N -0.218 119.602 119.800 0.033 0.000 2.062 339 Q HA -0.296 4.044 4.340 0.000 0.000 0.209 339 Q C 2.079 178.119 176.000 0.068 0.000 0.996 339 Q CA 2.618 58.451 55.803 0.049 0.000 0.859 339 Q CB -0.742 28.043 28.738 0.078 0.000 0.920 339 Q HN 0.730 nan 8.270 nan 0.000 0.415 340 Y N 0.562 120.861 120.300 -0.003 0.000 2.097 340 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 340 Y C 1.865 177.755 175.900 -0.016 0.000 1.152 340 Y CA 2.132 60.236 58.100 0.006 0.000 1.136 340 Y CB -0.529 37.900 38.460 -0.052 0.000 0.975 340 Y HN 0.328 nan 8.280 nan 0.000 0.498 341 L N -0.060 121.163 121.223 0.000 0.000 2.083 341 L HA -0.073 4.267 4.340 0.000 0.000 0.209 341 L C 2.018 178.786 176.870 -0.171 0.000 1.083 341 L CA 1.924 56.700 54.840 -0.108 0.000 0.752 341 L CB -0.997 41.051 42.059 -0.019 0.000 0.899 341 L HN -0.018 nan 8.230 nan 0.000 0.433 342 K N 0.191 120.490 120.400 -0.169 0.000 2.026 342 K HA -0.135 4.185 4.320 0.000 0.000 0.208 342 K C 1.834 178.412 176.600 -0.037 0.000 1.048 342 K CA 1.622 57.843 56.287 -0.109 0.000 0.929 342 K CB -0.401 32.051 32.500 -0.081 0.000 0.713 342 K HN 0.409 nan 8.250 nan 0.000 0.439 343 D N 0.298 120.649 120.400 -0.082 0.000 2.309 343 D HA -0.122 4.518 4.640 0.000 0.000 0.212 343 D C 1.596 177.815 176.300 -0.135 0.000 0.968 343 D CA 0.837 54.788 54.000 -0.082 0.000 0.882 343 D CB 0.135 40.890 40.800 -0.076 0.000 0.918 343 D HN 0.071 nan 8.370 nan 0.000 0.503 344 R N 0.221 120.592 120.500 -0.215 0.000 2.334 344 R HA 0.102 4.442 4.340 0.000 0.000 0.216 344 R C 0.185 176.438 176.300 -0.078 0.000 0.905 344 R CA 0.006 55.983 56.100 -0.205 0.000 1.064 344 R CB 0.244 30.332 30.300 -0.353 0.000 1.046 344 R HN 0.265 nan 8.270 nan 0.000 0.508 345 Q N 0.899 120.687 119.800 -0.019 0.000 2.460 345 Q HA -0.169 4.172 4.340 0.000 0.000 0.311 345 Q C -0.780 175.267 176.000 0.078 0.000 1.396 345 Q CA 0.435 56.277 55.803 0.066 0.000 0.838 345 Q CB -1.773 26.988 28.738 0.039 0.000 1.140 345 Q HN 0.278 nan 8.270 nan 0.000 0.415 346 L N -1.248 120.018 121.223 0.071 0.000 2.387 346 L HA 0.515 4.856 4.340 0.000 0.000 0.266 346 L C 1.590 178.549 176.870 0.150 0.000 1.059 346 L CA 0.137 55.018 54.840 0.068 0.000 0.801 346 L CB 0.523 42.593 42.059 0.018 0.000 1.223 346 L HN 0.310 nan 8.230 nan 0.000 0.456 347 A N 0.899 123.787 122.820 0.112 0.000 2.019 347 A HA 0.294 4.614 4.320 0.000 0.000 0.219 347 A C 0.963 178.640 177.584 0.156 0.000 1.164 347 A CA 1.564 53.678 52.037 0.128 0.000 0.644 347 A CB -0.472 18.555 19.000 0.046 0.000 0.805 347 A HN 1.007 nan 8.150 nan 0.000 0.449 348 G N -3.166 105.657 108.800 0.039 0.000 2.350 348 G HA2 0.560 4.520 3.960 0.000 0.000 0.276 348 G HA3 0.560 4.520 3.960 0.000 0.000 0.276 348 G C -0.808 174.061 174.900 -0.051 0.000 1.313 348 G CA -0.183 44.889 45.100 -0.046 0.000 0.903 348 G HN 1.261 nan 8.290 nan 0.000 0.490 349 A N -0.278 122.519 122.820 -0.038 0.000 2.340 349 A HA 0.839 5.159 4.320 0.000 0.000 0.331 349 A C -0.068 177.552 177.584 0.060 0.000 1.140 349 A CA -0.441 51.610 52.037 0.023 0.000 0.801 349 A CB 1.677 20.689 19.000 0.021 0.000 1.234 349 A HN 1.392 nan 8.150 nan 0.000 0.469 350 M N 2.797 122.486 119.600 0.147 0.000 2.383 350 M HA 0.598 5.078 4.480 0.000 0.000 0.325 350 M C -1.945 174.541 176.300 0.311 0.000 1.092 350 M CA -0.511 54.931 55.300 0.236 0.000 0.961 350 M CB 1.435 34.241 32.600 0.344 0.000 1.672 350 M HN 0.386 nan 8.290 nan 0.000 0.438 351 V N 5.407 125.516 119.914 0.325 0.000 2.495 351 V HA 0.508 4.628 4.120 0.000 0.000 0.298 351 V C -1.243 175.109 176.094 0.429 0.000 1.031 351 V CA -0.575 61.917 62.300 0.321 0.000 0.871 351 V CB 2.079 34.020 31.823 0.196 0.000 0.988 351 V HN 0.863 nan 8.190 nan 0.000 0.432 352 W N 5.816 127.253 121.300 0.229 0.000 2.543 352 W HA 0.789 5.449 4.660 0.000 0.000 0.318 352 W C -0.693 175.931 176.519 0.176 0.000 1.002 352 W CA -0.547 56.903 57.345 0.176 0.000 1.302 352 W CB 1.696 31.221 29.460 0.109 0.000 1.299 352 W HN 0.706 nan 8.180 nan 0.000 0.424 353 A N 4.690 127.493 122.820 -0.028 0.000 2.566 353 A HA 0.507 4.828 4.320 0.000 0.000 0.292 353 A C 0.287 177.819 177.584 -0.087 0.000 1.112 353 A CA -0.649 51.176 52.037 -0.352 0.000 0.707 353 A CB 1.420 19.795 19.000 -1.041 0.000 1.302 353 A HN 0.579 nan 8.150 nan 0.000 0.409 354 L N -0.185 121.008 121.223 -0.051 0.000 2.127 354 L HA -0.201 4.139 4.340 0.000 0.000 0.211 354 L C 1.746 178.725 176.870 0.183 0.000 1.089 354 L CA 2.290 57.228 54.840 0.163 0.000 0.757 354 L CB -0.460 41.684 42.059 0.142 0.000 0.899 354 L HN 0.991 nan 8.230 nan 0.000 0.434 355 D N -1.093 119.261 120.400 -0.076 0.000 2.349 355 D HA -0.086 4.554 4.640 0.000 0.000 0.224 355 D C 1.715 178.098 176.300 0.139 0.000 1.029 355 D CA 0.489 54.408 54.000 -0.136 0.000 0.879 355 D CB -0.027 40.526 40.800 -0.411 0.000 0.906 355 D HN 0.312 nan 8.370 nan 0.000 0.528 356 L N -0.681 120.621 121.223 0.131 0.000 2.638 356 L HA 0.218 4.558 4.340 0.000 0.000 0.232 356 L C 0.812 177.839 176.870 0.262 0.000 1.099 356 L CA -0.284 54.648 54.840 0.154 0.000 0.883 356 L CB 0.134 42.249 42.059 0.094 0.000 1.136 356 L HN 0.033 nan 8.230 nan 0.000 0.492 357 D N 0.479 121.074 120.400 0.325 0.000 2.354 357 D HA -0.028 4.612 4.640 0.000 0.000 0.247 357 D C -0.282 176.215 176.300 0.329 0.000 1.138 357 D CA -0.241 53.960 54.000 0.335 0.000 0.958 357 D CB 1.099 42.104 40.800 0.342 0.000 1.144 357 D HN -0.147 nan 8.370 nan 0.000 0.458 358 D N 1.359 121.912 120.400 0.255 0.000 2.489 358 D HA -0.047 4.594 4.640 0.000 0.000 0.237 358 D C 0.910 177.024 176.300 -0.310 0.000 1.212 358 D CA -0.231 53.776 54.000 0.013 0.000 1.058 358 D CB -0.964 39.906 40.800 0.118 0.000 1.098 358 D HN 0.360 nan 8.370 nan 0.000 0.509 359 F N 0.855 120.495 119.950 -0.518 0.000 2.558 359 F HA 0.056 4.583 4.527 0.000 0.000 0.298 359 F C 1.581 177.043 175.800 -0.563 0.000 1.119 359 F CA 0.259 57.635 58.000 -1.041 0.000 1.451 359 F CB -0.092 38.434 39.000 -0.790 0.000 1.091 359 F HN 0.122 nan 8.300 nan 0.000 0.563 360 Q N 1.196 120.475 119.800 -0.869 0.000 2.250 360 Q HA 0.178 4.518 4.340 0.000 0.000 0.200 360 Q C 2.067 177.913 176.000 -0.257 0.000 0.941 360 Q CA 1.098 56.596 55.803 -0.508 0.000 0.872 360 Q CB -0.303 28.101 28.738 -0.557 0.000 0.965 360 Q HN 0.678 nan 8.270 nan 0.000 0.480 361 G N 1.058 109.725 108.800 -0.223 0.000 2.159 361 G HA2 -0.321 3.639 3.960 0.000 0.000 0.256 361 G HA3 -0.321 3.639 3.960 0.000 0.000 0.256 361 G C 1.059 175.916 174.900 -0.071 0.000 0.977 361 G CA 0.951 45.997 45.100 -0.091 0.000 0.652 361 G HN 0.469 nan 8.290 nan 0.000 0.531 362 S N -0.969 114.658 115.700 -0.122 0.000 2.470 362 S HA 0.323 4.794 4.470 0.000 0.000 0.222 362 S C 1.823 176.281 174.600 -0.237 0.000 1.024 362 S CA 1.147 59.222 58.200 -0.209 0.000 0.931 362 S CB -0.239 62.747 63.200 -0.356 0.000 0.791 362 S HN 0.274 nan 8.310 nan 0.000 0.513 363 F N 1.842 121.682 119.950 -0.183 0.000 2.187 363 F HA 0.142 4.669 4.527 0.000 0.000 0.295 363 F C 2.237 177.988 175.800 -0.081 0.000 1.091 363 F CA 0.176 58.101 58.000 -0.125 0.000 1.308 363 F CB -0.674 38.251 39.000 -0.124 0.000 1.030 363 F HN 0.252 nan 8.300 nan 0.000 0.487 364 c N 0.545 119.224 118.600 0.132 0.000 2.578 364 c HA 0.575 5.146 4.570 0.000 0.000 0.285 364 c C 1.373 175.495 174.090 0.053 0.000 1.297 364 c CA -0.109 56.264 56.329 0.072 0.000 1.690 364 c CB -1.876 40.699 42.510 0.108 0.000 1.773 364 c HN 0.755 nan 8.230 nan 0.000 0.594 365 G N 1.187 110.001 108.800 0.023 0.000 2.698 365 G HA2 -0.114 3.847 3.960 0.000 0.000 0.233 365 G HA3 -0.114 3.847 3.960 0.000 0.000 0.233 365 G C 0.276 175.189 174.900 0.022 0.000 1.352 365 G CA 0.306 45.410 45.100 0.007 0.000 0.879 365 G HN 0.421 nan 8.290 nan 0.000 0.567 366 Q N -1.131 118.680 119.800 0.018 0.000 2.177 366 Q HA -0.280 4.060 4.340 0.000 0.000 0.174 366 Q C 1.137 177.150 176.000 0.022 0.000 0.609 366 Q CA 2.532 58.352 55.803 0.027 0.000 1.453 366 Q CB -2.001 26.766 28.738 0.047 0.000 1.591 366 Q HN 1.718 nan 8.270 nan 0.000 0.818 367 D N -1.669 118.736 120.400 0.008 0.000 2.955 367 D HA -0.221 4.419 4.640 0.000 0.000 0.205 367 D C 0.400 176.711 176.300 0.018 0.000 1.104 367 D CA 1.278 55.277 54.000 -0.002 0.000 1.005 367 D CB -1.076 39.722 40.800 -0.004 0.000 1.123 367 D HN 0.399 nan 8.370 nan 0.000 0.407 368 L N 1.712 122.960 121.223 0.041 0.000 2.499 368 L HA 0.103 4.443 4.340 0.000 0.000 0.273 368 L C 0.594 177.507 176.870 0.071 0.000 1.195 368 L CA 0.600 55.481 54.840 0.068 0.000 0.882 368 L CB 0.306 42.415 42.059 0.083 0.000 1.133 368 L HN -0.067 nan 8.230 nan 0.000 0.483 369 R N 4.313 124.875 120.500 0.103 0.000 2.457 369 R HA 0.325 4.665 4.340 0.000 0.000 0.284 369 R C -0.376 176.065 176.300 0.235 0.000 1.024 369 R CA -0.645 55.506 56.100 0.084 0.000 1.025 369 R CB 0.424 30.830 30.300 0.177 0.000 1.063 369 R HN 0.647 nan 8.270 nan 0.000 0.493 370 F N 0.923 120.957 119.950 0.141 0.000 2.943 370 F HA -0.193 4.334 4.527 0.000 0.000 0.258 370 F C -1.263 174.602 175.800 0.108 0.000 0.995 370 F CA -0.156 57.928 58.000 0.141 0.000 0.896 370 F CB -1.122 37.952 39.000 0.123 0.000 0.821 370 F HN 0.569 nan 8.300 nan 0.000 0.828 371 P HA -0.234 nan 4.420 nan 0.000 0.215 371 P C 1.830 179.181 177.300 0.084 0.000 1.157 371 P CA 1.820 65.016 63.100 0.161 0.000 0.874 371 P CB 0.221 32.047 31.700 0.211 0.000 0.790 372 L N -0.895 120.328 121.223 0.000 0.000 2.027 372 L HA -0.108 4.232 4.340 0.000 0.000 0.206 372 L C 2.733 179.624 176.870 0.034 0.000 1.074 372 L CA 2.143 56.932 54.840 -0.084 0.000 0.745 372 L CB -1.762 40.162 42.059 -0.225 0.000 0.898 372 L HN 0.027 nan 8.230 nan 0.000 0.433 373 T N -0.627 113.998 114.554 0.118 0.000 2.708 373 T HA -0.147 4.203 4.350 0.000 0.000 0.266 373 T C 1.774 176.531 174.700 0.095 0.000 1.037 373 T CA 1.277 63.448 62.100 0.118 0.000 1.146 373 T CB -0.283 68.678 68.868 0.156 0.000 0.865 373 T HN 0.267 nan 8.240 nan 0.000 0.435 374 N N 1.212 119.990 118.700 0.130 0.000 2.166 374 N HA -0.034 4.706 4.740 0.000 0.000 0.186 374 N C 2.179 177.733 175.510 0.074 0.000 1.019 374 N CA 1.284 54.397 53.050 0.104 0.000 0.856 374 N CB -0.388 38.180 38.487 0.135 0.000 0.993 374 N HN 0.427 nan 8.380 nan 0.000 0.426 375 A N 1.487 124.347 122.820 0.066 0.000 1.883 375 A HA -0.105 4.215 4.320 0.000 0.000 0.217 375 A C 2.329 179.935 177.584 0.036 0.000 1.186 375 A CA 0.969 53.033 52.037 0.045 0.000 0.624 375 A CB -0.655 18.362 19.000 0.028 0.000 0.822 375 A HN 0.220 nan 8.150 nan 0.000 0.444 376 I N -0.533 120.058 120.570 0.035 0.000 2.226 376 I HA -0.272 3.898 4.170 0.000 0.000 0.245 376 I C 2.592 178.727 176.117 0.029 0.000 1.100 376 I CA 1.901 63.218 61.300 0.028 0.000 1.374 376 I CB -0.309 37.712 38.000 0.035 0.000 1.057 376 I HN 0.421 nan 8.210 nan 0.000 0.413 377 K N 0.960 121.385 120.400 0.041 0.000 2.057 377 K HA -0.229 4.091 4.320 0.000 0.000 0.207 377 K C 1.647 178.277 176.600 0.050 0.000 1.049 377 K CA 1.912 58.227 56.287 0.047 0.000 0.931 377 K CB -0.057 32.473 32.500 0.050 0.000 0.714 377 K HN 0.233 nan 8.250 nan 0.000 0.440 378 D N 0.577 121.005 120.400 0.047 0.000 2.084 378 D HA -0.149 4.491 4.640 0.000 0.000 0.194 378 D C 1.868 178.194 176.300 0.043 0.000 0.990 378 D CA 1.510 55.538 54.000 0.046 0.000 0.826 378 D CB -0.374 40.452 40.800 0.044 0.000 0.971 378 D HN 0.364 nan 8.370 nan 0.000 0.453 379 A N 0.898 123.739 122.820 0.034 0.000 1.917 379 A HA -0.164 4.156 4.320 0.000 0.000 0.219 379 A C 2.435 180.035 177.584 0.027 0.000 1.182 379 A CA 1.073 53.126 52.037 0.026 0.000 0.633 379 A CB -0.868 18.140 19.000 0.013 0.000 0.819 379 A HN 0.226 nan 8.150 nan 0.000 0.448 380 L N -1.201 120.036 121.223 0.023 0.000 2.083 380 L HA -0.185 4.155 4.340 0.000 0.000 0.209 380 L C 2.944 179.910 176.870 0.160 0.000 1.083 380 L CA 1.088 55.954 54.840 0.043 0.000 0.752 380 L CB -0.398 41.687 42.059 0.043 0.000 0.899 380 L HN 0.460 nan 8.230 nan 0.000 0.433 381 A N -0.218 122.670 122.820 0.113 0.000 2.072 381 A HA 0.289 4.609 4.320 0.000 0.000 0.216 381 A C 1.462 179.096 177.584 0.084 0.000 1.156 381 A CA 0.548 52.647 52.037 0.105 0.000 0.701 381 A CB -0.349 18.695 19.000 0.072 0.000 0.816 381 A HN 0.292 nan 8.150 nan 0.000 0.458 382 A N -0.644 122.219 122.820 0.071 0.000 2.475 382 A HA 0.463 4.783 4.320 0.000 0.000 0.239 382 A C 1.004 178.626 177.584 0.063 0.000 1.087 382 A CA 0.803 52.874 52.037 0.057 0.000 0.779 382 A CB -0.670 18.358 19.000 0.047 0.000 1.036 382 A HN 1.155 nan 8.150 nan 0.000 0.506 383 T N 0.000 114.583 114.554 0.049 0.000 3.816 383 T HA 0.000 4.350 4.350 0.000 0.000 0.228 383 T CA 0.000 62.127 62.100 0.046 0.000 1.349 383 T CB 0.000 68.900 68.868 0.053 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658