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 3n8d_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKENICIVFG GKSAEHEVSI LTAQNVLNAI DKDKYHVDII YITNDGDWRK DATA SEQUENCE QNNITAEIKS TDELHLEXXX XLEISQLLKE SSSGQPYDAV FPLLXXXNGE DATA SEQUENCE DGTIQGLFEV LDVPYVGNGV LSAASSMDKL VMKQLFEHRG LPQLPYISFL DATA SEQUENCE RSEYEKYEHN ILKLVNDKLN YPVFVKPANL GSSVGISKCN NEAELKEGIK DATA SEQUENCE EAFQFDRKLV IEQGVNAREI EVAVLGNDYP EATWPGEVVX XXXXXXXXXX DATA SEQUENCE XXXXXVQLKI PADLDEDVQL TLRNMALEAF KETDCSGLVR ADFFVTEDNQ DATA SEQUENCE IYINETNAMP GFTAFSMYPK LWENMGLSYP ELITKLIELA KERHQDKQKN DATA SEQUENCE KY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.678 174.700 -0.037 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 3 K N 2.205 122.589 120.400 -0.027 0.000 2.202 3 K HA 0.515 4.942 4.320 0.178 0.000 0.264 3 K C -0.493 176.120 176.600 0.022 0.000 1.010 3 K CA -0.316 55.958 56.287 -0.023 0.000 0.940 3 K CB 1.216 33.737 32.500 0.036 0.000 0.983 3 K HN 0.465 nan 8.250 nan 0.000 0.475 4 E N 1.580 121.793 120.200 0.023 0.000 2.349 4 E HA 0.085 4.541 4.350 0.178 0.000 0.265 4 E C -0.573 176.196 176.600 0.282 0.000 1.064 4 E CA -0.546 55.940 56.400 0.143 0.000 0.886 4 E CB 0.716 30.519 29.700 0.172 0.000 1.036 4 E HN 0.347 nan 8.360 nan 0.000 0.413 5 N N 2.721 121.577 118.700 0.260 0.000 2.422 5 N HA 0.297 5.143 4.740 0.178 0.000 0.266 5 N C -0.726 175.016 175.510 0.386 0.000 1.007 5 N CA -0.188 53.062 53.050 0.334 0.000 0.941 5 N CB 0.975 39.604 38.487 0.237 0.000 1.115 5 N HN 0.299 nan 8.380 nan 0.000 0.492 6 I N 1.076 121.836 120.570 0.317 0.000 2.545 6 I HA 0.286 4.563 4.170 0.178 0.000 0.292 6 I C -0.146 175.924 176.117 -0.078 0.000 1.040 6 I CA -0.707 60.653 61.300 0.100 0.000 1.068 6 I CB 1.719 39.715 38.000 -0.008 0.000 1.251 6 I HN 0.383 nan 8.210 nan 0.000 0.424 7 C N 7.370 126.432 119.300 -0.396 0.000 2.345 7 C HA 0.624 5.191 4.460 0.178 0.000 0.323 7 C C -0.218 174.646 174.990 -0.210 0.000 1.276 7 C CA -0.469 58.244 59.018 -0.509 0.000 1.543 7 C CB 0.243 27.308 27.740 -1.126 0.000 2.211 7 C HN 0.515 nan 8.230 nan 0.000 0.493 8 I N 7.064 127.580 120.570 -0.089 0.000 2.331 8 I HA 0.398 4.674 4.170 0.178 0.000 0.292 8 I C 0.007 176.178 176.117 0.090 0.000 0.998 8 I CA -0.266 61.040 61.300 0.010 0.000 1.267 8 I CB 1.175 39.159 38.000 -0.027 0.000 1.386 8 I HN 0.311 nan 8.210 nan 0.000 0.476 9 V N 8.032 128.000 119.914 0.089 0.000 2.417 9 V HA 0.584 4.810 4.120 0.178 0.000 0.291 9 V C -0.252 175.879 176.094 0.061 0.000 1.024 9 V CA -0.468 61.825 62.300 -0.012 0.000 0.861 9 V CB 1.299 33.101 31.823 -0.034 0.000 0.985 9 V HN 0.687 nan 8.190 nan 0.000 0.436 10 F N 1.936 121.777 119.950 -0.181 0.000 2.789 10 F HA 1.005 5.638 4.527 0.177 0.000 0.319 10 F C 0.471 176.142 175.800 -0.215 0.000 1.168 10 F CA -0.144 57.754 58.000 -0.171 0.000 0.934 10 F CB 1.113 40.031 39.000 -0.135 0.000 1.375 10 F HN 1.051 nan 8.300 nan 0.000 0.480 11 G N 0.121 108.863 108.800 -0.097 0.000 2.603 11 G HA2 0.475 4.542 3.960 0.178 0.000 0.245 11 G HA3 0.475 4.542 3.960 0.178 0.000 0.245 11 G C 0.418 175.089 174.900 -0.380 0.000 1.195 11 G CA 0.577 45.371 45.100 -0.509 0.000 0.953 11 G HN 3.195 nan 8.290 nan 0.000 0.566 12 G N -1.379 107.289 108.800 -0.219 0.000 2.587 12 G HA2 0.333 4.400 3.960 0.178 0.000 0.686 12 G HA3 0.333 4.400 3.960 0.178 0.000 0.686 12 G C 0.149 175.130 174.900 0.134 0.000 1.236 12 G CA 0.591 45.657 45.100 -0.057 0.000 0.820 12 G HN 1.286 nan 8.290 nan 0.000 0.645 13 K N -0.118 120.300 120.400 0.030 0.000 2.525 13 K HA 0.160 4.586 4.320 0.178 0.000 0.192 13 K C 1.780 178.400 176.600 0.033 0.000 1.029 13 K CA 0.743 57.041 56.287 0.018 0.000 1.029 13 K CB 0.146 32.644 32.500 -0.003 0.000 0.814 13 K HN 0.699 nan 8.250 nan 0.000 0.503 14 S N 0.145 115.882 115.700 0.061 0.000 2.624 14 S HA 0.258 4.834 4.470 0.178 0.000 0.263 14 S C 1.260 175.904 174.600 0.073 0.000 1.287 14 S CA -0.119 58.111 58.200 0.049 0.000 0.990 14 S CB 1.491 64.712 63.200 0.034 0.000 0.950 14 S HN 0.218 nan 8.310 nan 0.000 0.561 15 A N 1.100 123.946 122.820 0.044 0.000 2.067 15 A HA 0.118 4.544 4.320 0.178 0.000 0.217 15 A C 1.674 179.304 177.584 0.076 0.000 1.156 15 A CA 0.602 52.667 52.037 0.046 0.000 0.683 15 A CB -0.457 18.551 19.000 0.013 0.000 0.808 15 A HN 0.868 nan 8.150 nan 0.000 0.455 16 E N -0.517 119.725 120.200 0.070 0.000 2.416 16 E HA -0.060 4.396 4.350 0.178 0.000 0.189 16 E C 0.903 177.564 176.600 0.103 0.000 1.091 16 E CA 0.119 56.561 56.400 0.070 0.000 0.889 16 E CB -0.399 29.324 29.700 0.039 0.000 1.015 16 E HN 0.804 nan 8.360 nan 0.000 0.479 17 H N 2.291 121.386 119.070 0.041 0.000 2.292 17 H HA -0.175 4.488 4.556 0.178 0.000 0.292 17 H C 1.778 177.159 175.328 0.089 0.000 1.100 17 H CA 2.211 58.299 56.048 0.066 0.000 1.238 17 H CB 0.483 30.293 29.762 0.080 0.000 1.355 17 H HN 0.034 nan 8.280 nan 0.000 0.484 18 E N -0.287 120.044 120.200 0.219 0.000 2.150 18 E HA -0.096 4.360 4.350 0.178 0.000 0.193 18 E C 2.581 179.220 176.600 0.064 0.000 0.985 18 E CA 0.924 57.414 56.400 0.151 0.000 0.814 18 E CB -0.283 29.513 29.700 0.160 0.000 0.752 18 E HN 0.387 nan 8.360 nan 0.000 0.466 19 V N 1.026 120.973 119.914 0.055 0.000 2.358 19 V HA -0.198 4.029 4.120 0.178 0.000 0.246 19 V C 2.560 178.661 176.094 0.012 0.000 1.047 19 V CA 1.695 64.015 62.300 0.033 0.000 1.035 19 V CB -0.570 31.277 31.823 0.040 0.000 0.658 19 V HN 0.236 nan 8.190 nan 0.000 0.452 20 S N 0.051 115.753 115.700 0.003 0.000 2.359 20 S HA -0.218 4.358 4.470 0.178 0.000 0.223 20 S C 1.953 176.524 174.600 -0.049 0.000 1.039 20 S CA 2.109 60.303 58.200 -0.010 0.000 1.042 20 S CB -0.406 62.777 63.200 -0.028 0.000 0.915 20 S HN 0.504 nan 8.310 nan 0.000 0.439 21 I N 1.150 121.683 120.570 -0.061 0.000 2.208 21 I HA -0.183 4.093 4.170 0.178 0.000 0.245 21 I C 2.353 178.329 176.117 -0.235 0.000 1.097 21 I CA 1.011 62.211 61.300 -0.168 0.000 1.363 21 I CB -0.376 37.546 38.000 -0.130 0.000 1.051 21 I HN 0.349 nan 8.210 nan 0.000 0.413 22 L N 0.381 121.539 121.223 -0.109 0.000 2.056 22 L HA -0.155 4.292 4.340 0.178 0.000 0.207 22 L C 2.453 179.276 176.870 -0.079 0.000 1.078 22 L CA 2.111 56.904 54.840 -0.077 0.000 0.749 22 L CB -1.104 40.945 42.059 -0.017 0.000 0.901 22 L HN 0.160 nan 8.230 nan 0.000 0.433 23 T N 0.174 114.693 114.554 -0.058 0.000 2.720 23 T HA -0.174 4.282 4.350 0.178 0.000 0.268 23 T C 1.947 176.579 174.700 -0.113 0.000 1.037 23 T CA 1.465 63.551 62.100 -0.023 0.000 1.144 23 T CB -0.659 68.228 68.868 0.032 0.000 0.864 23 T HN 0.526 nan 8.240 nan 0.000 0.444 24 A N 1.295 123.961 122.820 -0.256 0.000 1.908 24 A HA -0.210 4.216 4.320 0.178 0.000 0.218 24 A C 2.313 179.675 177.584 -0.370 0.000 1.181 24 A CA 2.034 53.805 52.037 -0.444 0.000 0.627 24 A CB -0.854 17.550 19.000 -0.994 0.000 0.818 24 A HN 0.589 nan 8.150 nan 0.000 0.445 25 Q N 0.050 119.662 119.800 -0.314 0.000 2.030 25 Q HA -0.238 4.209 4.340 0.178 0.000 0.204 25 Q C 1.939 177.869 176.000 -0.115 0.000 0.986 25 Q CA 2.063 57.743 55.803 -0.205 0.000 0.843 25 Q CB -0.338 28.313 28.738 -0.146 0.000 0.904 25 Q HN 0.834 nan 8.270 nan 0.000 0.420 26 N N -0.680 117.984 118.700 -0.059 0.000 2.104 26 N HA -0.164 4.682 4.740 0.178 0.000 0.190 26 N C 1.843 177.391 175.510 0.063 0.000 1.024 26 N CA 1.397 54.466 53.050 0.031 0.000 0.853 26 N CB 0.035 38.560 38.487 0.065 0.000 1.008 26 N HN 0.096 nan 8.380 nan 0.000 0.424 27 V N 1.761 121.650 119.914 -0.041 0.000 2.379 27 V HA -0.154 4.073 4.120 0.178 0.000 0.245 27 V C 2.278 178.262 176.094 -0.183 0.000 1.044 27 V CA 1.177 63.373 62.300 -0.172 0.000 1.036 27 V CB -0.478 31.158 31.823 -0.312 0.000 0.664 27 V HN 0.258 nan 8.190 nan 0.000 0.453 28 L N 0.428 121.546 121.223 -0.175 0.000 1.989 28 L HA -0.198 4.249 4.340 0.178 0.000 0.211 28 L C 2.374 179.193 176.870 -0.085 0.000 1.071 28 L CA 1.711 56.468 54.840 -0.139 0.000 0.749 28 L CB -0.763 41.204 42.059 -0.153 0.000 0.890 28 L HN 0.376 nan 8.230 nan 0.000 0.431 29 N N -0.041 118.620 118.700 -0.064 0.000 2.453 29 N HA -0.089 4.758 4.740 0.178 0.000 0.183 29 N C 1.560 177.065 175.510 -0.010 0.000 1.041 29 N CA 1.228 54.261 53.050 -0.028 0.000 0.900 29 N CB -0.116 38.361 38.487 -0.016 0.000 0.961 29 N HN 0.331 nan 8.380 nan 0.000 0.443 30 A N 0.220 123.026 122.820 -0.022 0.000 2.147 30 A HA 0.200 4.627 4.320 0.178 0.000 0.211 30 A C 1.001 178.546 177.584 -0.066 0.000 1.160 30 A CA -0.201 51.818 52.037 -0.030 0.000 0.781 30 A CB 0.189 19.142 19.000 -0.078 0.000 0.842 30 A HN 0.084 nan 8.150 nan 0.000 0.475 31 I N 1.475 122.002 120.570 -0.072 0.000 2.556 31 I HA -0.001 4.276 4.170 0.178 0.000 0.284 31 I C -0.296 175.855 176.117 0.057 0.000 1.114 31 I CA -0.165 61.111 61.300 -0.040 0.000 1.418 31 I CB 0.732 38.684 38.000 -0.080 0.000 1.394 31 I HN 0.119 nan 8.210 nan 0.000 0.552 32 D N 6.553 127.045 120.400 0.153 0.000 2.357 32 D HA -0.033 4.714 4.640 0.178 0.000 0.265 32 D C 0.799 177.223 176.300 0.207 0.000 1.334 32 D CA 0.227 54.336 54.000 0.182 0.000 0.984 32 D CB 0.624 41.562 40.800 0.230 0.000 1.077 32 D HN 0.254 nan 8.370 nan 0.000 0.514 33 K N 1.634 122.104 120.400 0.117 0.000 2.504 33 K HA -0.016 4.411 4.320 0.178 0.000 0.195 33 K C 0.983 177.629 176.600 0.077 0.000 1.036 33 K CA 0.530 56.881 56.287 0.107 0.000 0.984 33 K CB 0.363 32.904 32.500 0.069 0.000 0.788 33 K HN 0.375 nan 8.250 nan 0.000 0.488 34 D N -0.629 119.793 120.400 0.038 0.000 2.301 34 D HA -0.039 4.708 4.640 0.178 0.000 0.206 34 D C 1.444 177.704 176.300 -0.066 0.000 0.979 34 D CA 0.609 54.608 54.000 -0.003 0.000 0.874 34 D CB 0.353 41.149 40.800 -0.008 0.000 0.968 34 D HN 0.107 nan 8.370 nan 0.000 0.510 35 K N -0.420 119.890 120.400 -0.151 0.000 2.262 35 K HA 0.000 4.427 4.320 0.178 0.000 0.200 35 K C -0.218 176.080 176.600 -0.503 0.000 1.049 35 K CA 0.414 56.447 56.287 -0.425 0.000 0.979 35 K CB 0.494 32.570 32.500 -0.707 0.000 0.773 35 K HN 0.071 nan 8.250 nan 0.000 0.474 36 Y N -0.114 120.219 120.300 0.055 0.000 2.361 36 Y HA 0.184 4.841 4.550 0.178 0.000 0.337 36 Y C -0.621 175.346 175.900 0.111 0.000 0.965 36 Y CA -1.311 56.835 58.100 0.076 0.000 1.091 36 Y CB 1.394 39.882 38.460 0.047 0.000 1.182 36 Y HN 0.003 nan 8.280 nan 0.000 0.450 37 H N 2.541 121.730 119.070 0.198 0.000 2.562 37 H HA 0.632 5.295 4.556 0.178 0.000 0.314 37 H C -1.376 174.057 175.328 0.175 0.000 1.079 37 H CA -0.552 55.585 56.048 0.148 0.000 1.349 37 H CB 0.799 30.627 29.762 0.111 0.000 1.432 37 H HN 0.414 nan 8.280 nan 0.000 0.479 38 V N 6.251 125.928 119.914 -0.394 0.000 2.444 38 V HA 0.266 4.493 4.120 0.178 0.000 0.294 38 V C -0.437 175.512 176.094 -0.242 0.000 1.022 38 V CA -0.895 61.280 62.300 -0.209 0.000 0.850 38 V CB 1.528 33.295 31.823 -0.092 0.000 0.992 38 V HN 0.825 nan 8.190 nan 0.000 0.426 39 D N 4.012 124.369 120.400 -0.072 0.000 2.384 39 D HA 0.757 5.503 4.640 0.178 0.000 0.250 39 D C -0.308 175.996 176.300 0.006 0.000 1.029 39 D CA -0.195 53.814 54.000 0.015 0.000 0.990 39 D CB 2.702 43.607 40.800 0.176 0.000 1.175 39 D HN 0.621 nan 8.370 nan 0.000 0.532 40 I N -2.724 117.879 120.570 0.054 0.000 2.802 40 I HA 0.568 4.845 4.170 0.178 0.000 0.298 40 I C -1.203 174.954 176.117 0.067 0.000 1.176 40 I CA -0.978 60.381 61.300 0.098 0.000 1.025 40 I CB 2.211 40.355 38.000 0.239 0.000 1.243 40 I HN 0.133 nan 8.210 nan 0.000 0.424 41 I N 4.842 125.397 120.570 -0.025 0.000 2.418 41 I HA 0.311 4.587 4.170 0.178 0.000 0.287 41 I C -1.399 174.390 176.117 -0.546 0.000 1.008 41 I CA -0.757 60.441 61.300 -0.170 0.000 1.104 41 I CB 1.843 39.764 38.000 -0.133 0.000 1.264 41 I HN 0.559 nan 8.210 nan 0.000 0.438 42 Y N 8.040 127.916 120.300 -0.707 0.000 2.341 42 Y HA 0.572 5.228 4.550 0.177 0.000 0.340 42 Y C -0.552 174.950 175.900 -0.663 0.000 0.997 42 Y CA -0.949 56.551 58.100 -1.000 0.000 1.149 42 Y CB 0.855 38.902 38.460 -0.688 0.000 1.171 42 Y HN 0.353 nan 8.280 nan 0.000 0.494 43 I N 7.039 126.939 120.570 -1.116 0.000 2.312 43 I HA 0.220 4.496 4.170 0.178 0.000 0.290 43 I C 0.495 176.017 176.117 -0.992 0.000 1.008 43 I CA -0.701 60.001 61.300 -0.996 0.000 1.226 43 I CB 1.204 38.638 38.000 -0.944 0.000 1.371 43 I HN 0.683 nan 8.210 nan 0.000 0.468 44 T N 0.752 114.850 114.554 -0.760 0.000 2.766 44 T HA 0.114 4.570 4.350 0.178 0.000 0.295 44 T C 0.901 175.478 174.700 -0.205 0.000 1.024 44 T CA -0.310 61.484 62.100 -0.510 0.000 1.018 44 T CB 0.731 69.471 68.868 -0.215 0.000 1.002 44 T HN 0.568 nan 8.240 nan 0.000 0.532 45 N N 0.405 118.990 118.700 -0.192 0.000 2.166 45 N HA -0.109 4.737 4.740 0.178 0.000 0.186 45 N C 1.341 176.794 175.510 -0.095 0.000 1.019 45 N CA 1.364 54.292 53.050 -0.203 0.000 0.856 45 N CB -0.089 38.223 38.487 -0.290 0.000 0.993 45 N HN 0.614 nan 8.380 nan 0.000 0.426 46 D N -0.861 119.497 120.400 -0.071 0.000 2.224 46 D HA 0.006 4.753 4.640 0.178 0.000 0.205 46 D C 1.230 177.519 176.300 -0.018 0.000 0.965 46 D CA 1.224 55.204 54.000 -0.033 0.000 0.852 46 D CB -0.037 40.753 40.800 -0.017 0.000 0.947 46 D HN 0.408 nan 8.370 nan 0.000 0.494 47 G N 1.239 110.019 108.800 -0.033 0.000 2.141 47 G HA2 -0.187 3.879 3.960 0.178 0.000 0.164 47 G HA3 -0.187 3.879 3.960 0.178 0.000 0.164 47 G C -0.694 174.265 174.900 0.098 0.000 1.009 47 G CA -0.461 44.647 45.100 0.013 0.000 0.677 47 G HN 0.180 nan 8.290 nan 0.000 0.508 48 D N -0.164 120.259 120.400 0.038 0.000 2.256 48 D HA 0.522 5.268 4.640 0.178 0.000 0.250 48 D C 0.057 176.422 176.300 0.109 0.000 1.093 48 D CA 0.277 54.340 54.000 0.106 0.000 0.882 48 D CB 0.479 41.309 40.800 0.050 0.000 1.185 48 D HN 0.218 nan 8.370 nan 0.000 0.437 49 W N 2.847 124.087 121.300 -0.101 0.000 2.338 49 W HA 0.423 5.189 4.660 0.177 0.000 0.307 49 W C 0.368 176.854 176.519 -0.055 0.000 1.167 49 W CA -0.608 56.675 57.345 -0.104 0.000 1.208 49 W CB 0.687 30.105 29.460 -0.070 0.000 1.228 49 W HN 0.072 nan 8.180 nan 0.000 0.499 50 R N 2.603 123.152 120.500 0.081 0.000 2.744 50 R HA 0.562 5.008 4.340 0.178 0.000 0.279 50 R C -0.976 175.373 176.300 0.082 0.000 0.977 50 R CA -1.342 54.820 56.100 0.103 0.000 0.906 50 R CB 2.870 33.246 30.300 0.126 0.000 1.197 50 R HN 0.314 nan 8.270 nan 0.000 0.463 51 K N 1.800 122.262 120.400 0.104 0.000 2.397 51 K HA 0.221 4.647 4.320 0.178 0.000 0.253 51 K C -1.381 175.276 176.600 0.095 0.000 0.932 51 K CA -0.521 55.827 56.287 0.101 0.000 0.795 51 K CB 2.284 34.862 32.500 0.130 0.000 1.159 51 K HN 0.556 nan 8.250 nan 0.000 0.424 52 Q N 3.470 123.325 119.800 0.092 0.000 2.340 52 Q HA 0.322 4.768 4.340 0.178 0.000 0.268 52 Q C -1.170 174.880 176.000 0.083 0.000 1.031 52 Q CA -0.818 55.035 55.803 0.083 0.000 0.804 52 Q CB 1.366 30.151 28.738 0.077 0.000 1.286 52 Q HN 0.612 nan 8.270 nan 0.000 0.448 53 N N 3.101 121.851 118.700 0.083 0.000 2.492 53 N HA 0.292 5.139 4.740 0.178 0.000 0.289 53 N C -0.960 174.586 175.510 0.060 0.000 1.133 53 N CA -0.337 52.766 53.050 0.088 0.000 0.961 53 N CB 0.944 39.502 38.487 0.119 0.000 1.186 53 N HN 0.696 nan 8.380 nan 0.000 0.493 54 N N 0.732 119.440 118.700 0.014 0.000 2.791 54 N HA -0.133 4.714 4.740 0.178 0.000 0.250 54 N C -0.859 174.655 175.510 0.006 0.000 1.082 54 N CA 0.384 53.454 53.050 0.034 0.000 0.680 54 N CB -1.005 37.571 38.487 0.147 0.000 0.918 54 N HN 0.489 nan 8.380 nan 0.000 0.555 55 I N 1.336 121.878 120.570 -0.046 0.000 2.436 55 I HA 0.070 4.346 4.170 0.178 0.000 0.289 55 I C 1.865 177.978 176.117 -0.007 0.000 1.083 55 I CA 0.634 61.921 61.300 -0.020 0.000 1.372 55 I CB 0.161 38.140 38.000 -0.034 0.000 1.408 55 I HN 0.336 nan 8.210 nan 0.000 0.516 56 T N 1.673 116.236 114.554 0.015 0.000 3.058 56 T HA 0.540 4.996 4.350 0.178 0.000 0.278 56 T C 0.328 175.040 174.700 0.021 0.000 0.974 56 T CA -0.206 61.911 62.100 0.029 0.000 0.893 56 T CB 0.543 69.439 68.868 0.047 0.000 1.138 56 T HN 0.554 nan 8.240 nan 0.000 0.529 57 A N 0.822 123.649 122.820 0.011 0.000 2.454 57 A HA 0.703 5.130 4.320 0.178 0.000 0.302 57 A C -0.380 177.202 177.584 -0.003 0.000 1.079 57 A CA -0.816 51.225 52.037 0.007 0.000 0.731 57 A CB 1.376 20.381 19.000 0.009 0.000 1.299 57 A HN 0.347 nan 8.150 nan 0.000 0.413 58 E N 0.967 121.166 120.200 -0.003 0.000 2.502 58 E HA 0.053 4.510 4.350 0.178 0.000 0.261 58 E C -0.579 176.011 176.600 -0.017 0.000 0.974 58 E CA 0.044 56.438 56.400 -0.010 0.000 0.936 58 E CB 0.250 29.948 29.700 -0.004 0.000 0.926 58 E HN 0.397 nan 8.360 nan 0.000 0.459 59 I N 5.279 125.830 120.570 -0.032 0.000 2.352 59 I HA 0.016 4.292 4.170 0.178 0.000 0.290 59 I C 0.923 177.022 176.117 -0.030 0.000 1.036 59 I CA 0.102 61.377 61.300 -0.041 0.000 1.336 59 I CB 1.091 39.046 38.000 -0.075 0.000 1.407 59 I HN 0.526 nan 8.210 nan 0.000 0.497 60 K N 3.442 123.830 120.400 -0.020 0.000 2.262 60 K HA 0.068 4.495 4.320 0.178 0.000 0.200 60 K C 0.384 176.978 176.600 -0.012 0.000 1.049 60 K CA 0.365 56.645 56.287 -0.012 0.000 0.979 60 K CB 0.263 32.760 32.500 -0.005 0.000 0.773 60 K HN 0.771 nan 8.250 nan 0.000 0.474 61 S N -2.402 113.289 115.700 -0.015 0.000 2.579 61 S HA 0.238 4.814 4.470 0.178 0.000 0.272 61 S C 0.907 175.501 174.600 -0.010 0.000 1.141 61 S CA -0.281 57.915 58.200 -0.006 0.000 0.843 61 S CB 1.331 64.534 63.200 0.005 0.000 1.122 61 S HN 0.123 nan 8.310 nan 0.000 0.468 62 T N -0.851 113.709 114.554 0.010 0.000 2.788 62 T HA -0.120 4.337 4.350 0.178 0.000 0.268 62 T C 1.044 175.832 174.700 0.146 0.000 1.044 62 T CA 1.694 63.813 62.100 0.032 0.000 1.139 62 T CB -0.935 67.974 68.868 0.069 0.000 0.867 62 T HN 0.625 nan 8.240 nan 0.000 0.454 63 D N 1.585 122.069 120.400 0.141 0.000 2.126 63 D HA -0.184 4.563 4.640 0.178 0.000 0.190 63 D C 2.002 178.379 176.300 0.128 0.000 1.001 63 D CA 1.730 55.811 54.000 0.134 0.000 0.841 63 D CB -0.605 40.205 40.800 0.017 0.000 0.949 63 D HN 0.632 nan 8.370 nan 0.000 0.446 64 E N 0.080 120.310 120.200 0.051 0.000 2.136 64 E HA -0.201 4.255 4.350 0.178 0.000 0.202 64 E C 2.077 178.676 176.600 -0.002 0.000 1.019 64 E CA 0.905 57.316 56.400 0.018 0.000 0.819 64 E CB -0.111 29.586 29.700 -0.004 0.000 0.739 64 E HN 0.287 nan 8.360 nan 0.000 0.458 65 L N 0.035 121.234 121.223 -0.041 0.000 2.554 65 L HA 0.004 4.451 4.340 0.178 0.000 0.226 65 L C 0.736 177.384 176.870 -0.370 0.000 1.137 65 L CA -0.019 54.763 54.840 -0.098 0.000 0.863 65 L CB -0.162 41.793 42.059 -0.173 0.000 0.985 65 L HN 0.126 nan 8.230 nan 0.000 0.451 66 H N 2.613 121.469 119.070 -0.355 0.000 3.392 66 H HA 0.172 4.835 4.556 0.178 0.000 0.253 66 H C 0.227 175.388 175.328 -0.279 0.000 1.682 66 H CA -0.106 55.625 56.048 -0.529 0.000 1.535 66 H CB -0.279 29.383 29.762 -0.168 0.000 1.823 66 H HN 0.209 nan 8.280 nan 0.000 0.576 67 L N 1.782 122.860 121.223 -0.242 0.000 2.461 67 L HA 0.044 4.490 4.340 0.178 0.000 0.272 67 L C 1.076 178.040 176.870 0.157 0.000 1.197 67 L CA 0.518 55.386 54.840 0.047 0.000 0.836 67 L CB 0.671 42.791 42.059 0.103 0.000 1.105 67 L HN 0.452 nan 8.230 nan 0.000 0.477 74 E N 2.969 123.160 120.200 -0.016 0.000 2.373 74 E HA 0.212 4.669 4.350 0.178 0.000 0.263 74 E C 0.713 177.247 176.600 -0.111 0.000 1.073 74 E CA -0.254 56.103 56.400 -0.072 0.000 0.894 74 E CB 1.313 30.974 29.700 -0.065 0.000 1.008 74 E HN 0.420 nan 8.360 nan 0.000 0.420 75 I N 1.094 121.507 120.570 -0.261 0.000 2.315 75 I HA -0.262 4.014 4.170 0.178 0.000 0.248 75 I C 2.128 178.087 176.117 -0.264 0.000 1.117 75 I CA 1.282 62.297 61.300 -0.474 0.000 1.404 75 I CB -0.530 36.866 38.000 -1.007 0.000 1.071 75 I HN 0.377 nan 8.210 nan 0.000 0.419 76 S N -0.278 115.318 115.700 -0.174 0.000 2.402 76 S HA -0.237 4.339 4.470 0.178 0.000 0.229 76 S C 1.958 176.557 174.600 -0.001 0.000 1.021 76 S CA 0.931 59.089 58.200 -0.069 0.000 0.974 76 S CB -0.617 62.547 63.200 -0.060 0.000 0.800 76 S HN 0.552 nan 8.310 nan 0.000 0.484 77 Q N 0.989 120.785 119.800 -0.005 0.000 2.172 77 Q HA 0.090 4.537 4.340 0.178 0.000 0.200 77 Q C 2.013 178.059 176.000 0.077 0.000 0.964 77 Q CA 0.901 56.721 55.803 0.029 0.000 0.855 77 Q CB -0.275 28.473 28.738 0.017 0.000 0.918 77 Q HN 0.557 nan 8.270 nan 0.000 0.444 78 L N -0.078 121.203 121.223 0.096 0.000 2.093 78 L HA -0.143 4.304 4.340 0.178 0.000 0.208 78 L C 2.033 179.062 176.870 0.265 0.000 1.085 78 L CA 0.783 55.733 54.840 0.184 0.000 0.755 78 L CB -0.118 42.084 42.059 0.239 0.000 0.904 78 L HN 0.311 nan 8.230 nan 0.000 0.435 79 L N -0.844 120.522 121.223 0.238 0.000 2.354 79 L HA -0.056 4.391 4.340 0.178 0.000 0.212 79 L C 2.392 179.430 176.870 0.280 0.000 1.091 79 L CA 0.501 55.519 54.840 0.296 0.000 0.828 79 L CB -0.133 42.092 42.059 0.277 0.000 0.973 79 L HN 0.129 nan 8.230 nan 0.000 0.461 80 K N 0.522 121.018 120.400 0.161 0.000 2.305 80 K HA -0.014 4.412 4.320 0.178 0.000 0.199 80 K C 0.456 177.071 176.600 0.025 0.000 1.047 80 K CA 0.535 56.879 56.287 0.095 0.000 0.976 80 K CB 0.478 33.012 32.500 0.057 0.000 0.765 80 K HN 0.081 nan 8.250 nan 0.000 0.474 81 E N 0.458 120.661 120.200 0.005 0.000 2.234 81 E HA 0.144 4.600 4.350 0.178 0.000 0.266 81 E C -1.217 175.233 176.600 -0.250 0.000 0.877 81 E CA -0.732 55.598 56.400 -0.117 0.000 0.758 81 E CB 1.572 31.244 29.700 -0.048 0.000 1.170 81 E HN 0.238 nan 8.360 nan 0.000 0.415 82 S N 1.809 117.175 115.700 -0.556 0.000 2.645 82 S HA 0.132 4.709 4.470 0.178 0.000 0.266 82 S C 1.110 175.635 174.600 -0.125 0.000 1.258 82 S CA 0.012 57.851 58.200 -0.602 0.000 0.990 82 S CB 1.482 64.196 63.200 -0.811 0.000 0.967 82 S HN 0.581 nan 8.310 nan 0.000 0.556 83 S N 0.377 116.118 115.700 0.068 0.000 2.481 83 S HA -0.099 4.478 4.470 0.178 0.000 0.231 83 S C 1.708 176.342 174.600 0.057 0.000 0.996 83 S CA 0.681 58.959 58.200 0.129 0.000 0.942 83 S CB -1.043 62.316 63.200 0.266 0.000 0.768 83 S HN 1.053 nan 8.310 nan 0.000 0.520 84 S N 0.862 116.564 115.700 0.005 0.000 2.607 84 S HA 0.343 4.919 4.470 0.178 0.000 0.224 84 S C 1.546 176.095 174.600 -0.086 0.000 0.969 84 S CA 0.385 58.512 58.200 -0.120 0.000 0.927 84 S CB -1.006 62.108 63.200 -0.144 0.000 0.772 84 S HN 1.478 nan 8.310 nan 0.000 0.533 85 G N 0.245 109.001 108.800 -0.073 0.000 2.176 85 G HA2 -0.225 3.842 3.960 0.178 0.000 0.252 85 G HA3 -0.225 3.842 3.960 0.178 0.000 0.252 85 G C -0.298 174.559 174.900 -0.072 0.000 1.024 85 G CA 0.295 45.357 45.100 -0.064 0.000 0.755 85 G HN 0.650 nan 8.290 nan 0.000 0.507 86 Q N -0.812 118.924 119.800 -0.107 0.000 2.456 86 Q HA 0.515 4.961 4.340 0.178 0.000 0.283 86 Q C -2.730 173.167 176.000 -0.171 0.000 1.084 86 Q CA -2.280 53.464 55.803 -0.098 0.000 0.801 86 Q CB 2.706 31.403 28.738 -0.068 0.000 1.434 86 Q HN 0.120 nan 8.270 nan 0.000 0.419 87 P HA -0.061 nan 4.420 nan 0.000 0.270 87 P C -1.176 176.029 177.300 -0.157 0.000 1.223 87 P CA 0.223 63.242 63.100 -0.135 0.000 0.785 87 P CB 0.283 31.970 31.700 -0.022 0.000 0.923 88 Y N 0.389 120.686 120.300 -0.006 0.000 2.480 88 Y HA -0.043 4.614 4.550 0.178 0.000 0.338 88 Y C 1.901 177.774 175.900 -0.045 0.000 1.220 88 Y CA 0.592 58.683 58.100 -0.016 0.000 1.430 88 Y CB 0.089 38.521 38.460 -0.046 0.000 1.311 88 Y HN 0.416 nan 8.280 nan 0.000 0.575 89 D N 1.251 121.749 120.400 0.163 0.000 2.249 89 D HA 0.162 4.909 4.640 0.178 0.000 0.205 89 D C 0.043 176.351 176.300 0.013 0.000 0.962 89 D CA 0.816 54.864 54.000 0.081 0.000 0.860 89 D CB 0.363 41.231 40.800 0.113 0.000 0.955 89 D HN 0.481 nan 8.370 nan 0.000 0.505 90 A N 0.329 123.160 122.820 0.019 0.000 2.540 90 A HA 0.496 4.922 4.320 0.178 0.000 0.297 90 A C -1.205 176.279 177.584 -0.167 0.000 1.056 90 A CA -0.594 51.378 52.037 -0.109 0.000 0.700 90 A CB 1.583 20.506 19.000 -0.128 0.000 1.280 90 A HN -0.106 nan 8.150 nan 0.000 0.398 91 V N 1.839 121.591 119.914 -0.270 0.000 2.459 91 V HA 0.563 4.790 4.120 0.178 0.000 0.295 91 V C -1.068 174.905 176.094 -0.203 0.000 1.029 91 V CA -0.365 61.736 62.300 -0.331 0.000 0.874 91 V CB 1.470 32.947 31.823 -0.576 0.000 0.985 91 V HN 0.772 nan 8.190 nan 0.000 0.438 92 F N 7.684 127.512 119.950 -0.203 0.000 2.325 92 F HA 0.552 5.185 4.527 0.177 0.000 0.369 92 F C -2.232 173.535 175.800 -0.055 0.000 1.095 92 F CA -3.091 54.832 58.000 -0.129 0.000 1.082 92 F CB 1.774 40.685 39.000 -0.149 0.000 1.289 92 F HN 0.306 nan 8.300 nan 0.000 0.462 93 P HA 0.193 nan 4.420 nan 0.000 0.281 93 P C -0.229 177.191 177.300 0.200 0.000 1.286 93 P CA 0.084 63.326 63.100 0.237 0.000 0.772 93 P CB 1.046 32.895 31.700 0.247 0.000 0.862 94 L N 4.466 125.765 121.223 0.125 0.000 3.141 94 L HA 0.310 4.757 4.340 0.178 0.000 0.267 94 L C 0.746 177.643 176.870 0.044 0.000 1.281 94 L CA -0.281 54.599 54.840 0.067 0.000 1.037 94 L CB -0.169 41.887 42.059 -0.006 0.000 1.407 94 L HN 0.325 nan 8.230 nan 0.000 0.566 100 G N 0.986 109.750 108.800 -0.060 0.000 2.828 100 G HA2 0.055 4.122 3.960 0.178 0.000 0.201 100 G HA3 0.055 4.122 3.960 0.178 0.000 0.201 100 G C 0.608 175.473 174.900 -0.059 0.000 1.102 100 G CA 0.148 45.209 45.100 -0.066 0.000 0.815 100 G HN 0.024 nan 8.290 nan 0.000 0.590 101 E N 1.396 121.570 120.200 -0.044 0.000 2.441 101 E HA 0.216 4.673 4.350 0.178 0.000 0.210 101 E C 0.126 176.695 176.600 -0.050 0.000 1.306 101 E CA 0.655 57.030 56.400 -0.042 0.000 1.307 101 E CB 0.164 29.845 29.700 -0.031 0.000 1.297 101 E HN 0.696 nan 8.360 nan 0.000 0.440 102 D N -3.805 116.558 120.400 -0.061 0.000 2.489 102 D HA 0.123 4.870 4.640 0.178 0.000 0.343 102 D C 1.049 177.305 176.300 -0.073 0.000 1.295 102 D CA 0.203 54.166 54.000 -0.062 0.000 0.908 102 D CB -0.150 40.619 40.800 -0.053 0.000 1.382 102 D HN 0.044 nan 8.370 nan 0.000 0.468 103 G N 0.145 108.890 108.800 -0.090 0.000 2.157 103 G HA2 -0.347 3.720 3.960 0.178 0.000 0.239 103 G HA3 -0.347 3.720 3.960 0.178 0.000 0.239 103 G C 1.162 175.982 174.900 -0.133 0.000 0.982 103 G CA 1.067 46.105 45.100 -0.104 0.000 0.650 103 G HN 0.705 nan 8.290 nan 0.000 0.527 104 T N -1.351 113.119 114.554 -0.140 0.000 2.814 104 T HA 0.176 4.632 4.350 0.178 0.000 0.254 104 T C 2.291 176.849 174.700 -0.236 0.000 1.037 104 T CA 1.427 63.437 62.100 -0.149 0.000 1.143 104 T CB -0.139 68.665 68.868 -0.107 0.000 0.866 104 T HN 0.621 nan 8.240 nan 0.000 0.431 105 I N 1.932 122.323 120.570 -0.298 0.000 2.335 105 I HA -0.154 4.122 4.170 0.178 0.000 0.251 105 I C 2.400 177.990 176.117 -0.879 0.000 1.129 105 I CA 1.473 62.443 61.300 -0.550 0.000 1.402 105 I CB -0.401 37.292 38.000 -0.511 0.000 1.069 105 I HN 0.148 nan 8.210 nan 0.000 0.424 106 Q N 0.366 119.815 119.800 -0.584 0.000 2.084 106 Q HA -0.074 4.372 4.340 0.178 0.000 0.202 106 Q C 2.293 178.067 176.000 -0.376 0.000 0.978 106 Q CA 1.768 57.219 55.803 -0.585 0.000 0.844 106 Q CB -1.067 27.471 28.738 -0.334 0.000 0.898 106 Q HN 0.593 nan 8.270 nan 0.000 0.426 107 G N 0.369 109.018 108.800 -0.252 0.000 2.422 107 G HA2 -0.230 3.837 3.960 0.178 0.000 0.218 107 G HA3 -0.230 3.837 3.960 0.178 0.000 0.218 107 G C 1.305 176.122 174.900 -0.138 0.000 1.146 107 G CA 0.747 45.763 45.100 -0.140 0.000 0.769 107 G HN 0.316 nan 8.290 nan 0.000 0.547 108 L N -0.264 120.811 121.223 -0.246 0.000 2.056 108 L HA 0.160 4.607 4.340 0.178 0.000 0.207 108 L C 2.420 179.259 176.870 -0.052 0.000 1.078 108 L CA 1.344 56.069 54.840 -0.191 0.000 0.749 108 L CB -0.691 41.200 42.059 -0.279 0.000 0.901 108 L HN 0.154 nan 8.230 nan 0.000 0.433 109 F N 0.306 120.195 119.950 -0.102 0.000 2.113 109 F HA -0.114 4.518 4.527 0.175 0.000 0.297 109 F C 2.582 178.414 175.800 0.054 0.000 1.103 109 F CA 1.067 59.037 58.000 -0.050 0.000 1.248 109 F CB -1.140 37.733 39.000 -0.211 0.000 0.999 109 F HN 0.136 nan 8.300 nan 0.000 0.475 110 E N 0.345 120.690 120.200 0.242 0.000 2.070 110 E HA -0.172 4.285 4.350 0.178 0.000 0.197 110 E C 2.550 179.231 176.600 0.134 0.000 1.004 110 E CA 1.454 57.985 56.400 0.218 0.000 0.805 110 E CB -0.853 28.938 29.700 0.152 0.000 0.744 110 E HN 0.229 nan 8.360 nan 0.000 0.451 111 V N 1.438 121.399 119.914 0.079 0.000 2.358 111 V HA -0.201 4.026 4.120 0.178 0.000 0.246 111 V C 2.368 178.498 176.094 0.059 0.000 1.047 111 V CA 1.248 63.575 62.300 0.045 0.000 1.035 111 V CB -0.417 31.410 31.823 0.006 0.000 0.658 111 V HN 0.214 nan 8.190 nan 0.000 0.452 112 L N -0.062 121.213 121.223 0.088 0.000 2.610 112 L HA 0.084 4.530 4.340 0.178 0.000 0.232 112 L C 1.056 177.998 176.870 0.120 0.000 1.149 112 L CA 0.627 55.524 54.840 0.095 0.000 0.872 112 L CB -0.629 41.500 42.059 0.118 0.000 0.992 112 L HN 0.427 nan 8.230 nan 0.000 0.447 113 D N 0.446 120.937 120.400 0.151 0.000 2.723 113 D HA -0.165 4.581 4.640 0.178 0.000 0.236 113 D C -0.444 175.966 176.300 0.183 0.000 1.138 113 D CA 0.273 54.390 54.000 0.196 0.000 0.676 113 D CB -0.898 39.995 40.800 0.155 0.000 1.069 113 D HN -0.030 nan 8.370 nan 0.000 0.430 114 V N 1.560 121.555 119.914 0.134 0.000 2.465 114 V HA 0.486 4.713 4.120 0.178 0.000 0.279 114 V C -1.552 174.428 176.094 -0.189 0.000 1.045 114 V CA -1.179 61.097 62.300 -0.040 0.000 0.938 114 V CB 1.630 33.431 31.823 -0.036 0.000 0.986 114 V HN 0.151 nan 8.190 nan 0.000 0.467 115 P HA 0.287 nan 4.420 nan 0.000 0.275 115 P C -1.548 175.562 177.300 -0.317 0.000 1.227 115 P CA 0.059 62.805 63.100 -0.590 0.000 0.781 115 P CB 0.470 31.769 31.700 -0.669 0.000 0.906 116 Y N -0.369 119.738 120.300 -0.321 0.000 2.571 116 Y HA 0.557 5.212 4.550 0.175 0.000 0.341 116 Y C -0.851 174.885 175.900 -0.273 0.000 1.076 116 Y CA -1.723 56.162 58.100 -0.358 0.000 1.029 116 Y CB 0.461 38.706 38.460 -0.358 0.000 1.308 116 Y HN 0.035 nan 8.280 nan 0.000 0.461 117 V N 3.752 123.533 119.914 -0.223 0.000 2.715 117 V HA 0.553 4.779 4.120 0.178 0.000 0.299 117 V C 0.939 176.924 176.094 -0.181 0.000 1.054 117 V CA 1.124 63.182 62.300 -0.404 0.000 1.077 117 V CB 0.306 31.521 31.823 -1.012 0.000 0.972 117 V HN 1.461 nan 8.190 nan 0.000 0.484 118 G N 4.964 113.644 108.800 -0.199 0.000 2.584 118 G HA2 -0.200 3.867 3.960 0.178 0.000 0.229 118 G HA3 -0.200 3.867 3.960 0.178 0.000 0.229 118 G C -0.252 174.654 174.900 0.009 0.000 1.320 118 G CA -0.315 44.727 45.100 -0.098 0.000 0.891 118 G HN 0.704 nan 8.290 nan 0.000 0.573 119 N N 1.211 119.925 118.700 0.023 0.000 2.525 119 N HA 0.449 5.295 4.740 0.178 0.000 0.271 119 N C 1.068 176.673 175.510 0.158 0.000 1.194 119 N CA 0.634 53.697 53.050 0.021 0.000 0.964 119 N CB 1.041 39.498 38.487 -0.050 0.000 1.126 119 N HN 1.026 nan 8.380 nan 0.000 0.452 120 G N -0.004 108.868 108.800 0.121 0.000 2.525 120 G HA2 0.174 4.240 3.960 0.178 0.000 0.276 120 G HA3 0.174 4.240 3.960 0.178 0.000 0.276 120 G C 1.271 176.211 174.900 0.067 0.000 1.388 120 G CA -0.484 44.730 45.100 0.190 0.000 1.050 120 G HN 0.292 nan 8.290 nan 0.000 0.520 121 V N -0.344 119.596 119.914 0.044 0.000 2.295 121 V HA -0.128 4.099 4.120 0.178 0.000 0.246 121 V C 2.751 178.825 176.094 -0.034 0.000 1.049 121 V CA 1.685 63.975 62.300 -0.017 0.000 1.024 121 V CB -0.725 31.088 31.823 -0.018 0.000 0.648 121 V HN 0.453 nan 8.190 nan 0.000 0.447 122 L N 0.490 121.693 121.223 -0.032 0.000 1.994 122 L HA -0.129 4.318 4.340 0.178 0.000 0.208 122 L C 2.602 179.431 176.870 -0.069 0.000 1.071 122 L CA 2.391 57.200 54.840 -0.051 0.000 0.745 122 L CB -0.802 41.227 42.059 -0.051 0.000 0.892 122 L HN 0.387 nan 8.230 nan 0.000 0.431 123 S N -0.006 115.649 115.700 -0.075 0.000 2.356 123 S HA -0.151 4.425 4.470 0.178 0.000 0.223 123 S C 2.111 176.657 174.600 -0.089 0.000 1.032 123 S CA 1.071 59.210 58.200 -0.102 0.000 1.005 123 S CB -0.930 62.188 63.200 -0.138 0.000 0.867 123 S HN 0.597 nan 8.310 nan 0.000 0.449 124 A N 1.785 124.565 122.820 -0.067 0.000 1.902 124 A HA 0.179 4.606 4.320 0.178 0.000 0.217 124 A C 2.377 179.920 177.584 -0.069 0.000 1.181 124 A CA 1.701 53.699 52.037 -0.064 0.000 0.623 124 A CB -1.121 17.846 19.000 -0.054 0.000 0.818 124 A HN 0.552 nan 8.150 nan 0.000 0.443 125 A N 0.228 123.007 122.820 -0.069 0.000 1.872 125 A HA -0.026 4.400 4.320 0.178 0.000 0.214 125 A C 2.456 179.993 177.584 -0.079 0.000 1.187 125 A CA 2.063 54.059 52.037 -0.068 0.000 0.614 125 A CB -0.986 17.977 19.000 -0.062 0.000 0.826 125 A HN 0.923 nan 8.150 nan 0.000 0.442 126 S N -0.697 114.949 115.700 -0.090 0.000 2.447 126 S HA -0.062 4.514 4.470 0.178 0.000 0.233 126 S C 1.815 176.331 174.600 -0.139 0.000 1.006 126 S CA 1.382 59.513 58.200 -0.114 0.000 0.957 126 S CB -0.371 62.754 63.200 -0.124 0.000 0.773 126 S HN 0.348 nan 8.310 nan 0.000 0.507 127 S N 0.642 116.270 115.700 -0.119 0.000 2.496 127 S HA 0.280 4.857 4.470 0.178 0.000 0.224 127 S C 1.384 175.927 174.600 -0.095 0.000 0.996 127 S CA 0.402 58.534 58.200 -0.114 0.000 0.927 127 S CB -0.239 62.911 63.200 -0.083 0.000 0.774 127 S HN 0.457 nan 8.310 nan 0.000 0.524 128 M N 1.527 121.077 119.600 -0.084 0.000 2.495 128 M HA 0.242 4.829 4.480 0.178 0.000 0.237 128 M C -0.375 175.881 176.300 -0.073 0.000 1.131 128 M CA 0.205 55.463 55.300 -0.070 0.000 1.032 128 M CB 0.284 32.850 32.600 -0.057 0.000 1.513 128 M HN -0.143 nan 8.290 nan 0.000 0.488 129 D N 0.187 120.533 120.400 -0.090 0.000 2.453 129 D HA 0.164 4.910 4.640 0.178 0.000 0.238 129 D C 0.323 176.549 176.300 -0.124 0.000 1.088 129 D CA 0.048 53.995 54.000 -0.089 0.000 0.854 129 D CB 0.935 41.689 40.800 -0.077 0.000 1.076 129 D HN 0.153 nan 8.370 nan 0.000 0.533 130 K N 2.139 122.466 120.400 -0.121 0.000 2.103 130 K HA -0.165 4.261 4.320 0.178 0.000 0.207 130 K C 1.780 178.262 176.600 -0.197 0.000 1.048 130 K CA 0.770 56.960 56.287 -0.162 0.000 0.930 130 K CB 0.215 32.632 32.500 -0.138 0.000 0.716 130 K HN 0.302 nan 8.250 nan 0.000 0.444 131 L N 0.918 122.063 121.223 -0.128 0.000 2.027 131 L HA -0.142 4.305 4.340 0.178 0.000 0.206 131 L C 2.013 178.821 176.870 -0.104 0.000 1.074 131 L CA 1.474 56.264 54.840 -0.082 0.000 0.745 131 L CB -0.304 41.753 42.059 -0.002 0.000 0.898 131 L HN -0.126 nan 8.230 nan 0.000 0.433 132 V N -0.366 119.478 119.914 -0.117 0.000 2.307 132 V HA -0.330 3.896 4.120 0.178 0.000 0.245 132 V C 2.620 178.579 176.094 -0.225 0.000 1.045 132 V CA 2.099 64.322 62.300 -0.128 0.000 1.024 132 V CB -0.607 31.150 31.823 -0.110 0.000 0.651 132 V HN 0.599 nan 8.190 nan 0.000 0.449 133 M N -0.056 119.357 119.600 -0.311 0.000 2.089 133 M HA -0.309 4.277 4.480 0.178 0.000 0.257 133 M C 2.295 178.127 176.300 -0.779 0.000 1.071 133 M CA 2.115 57.075 55.300 -0.567 0.000 1.096 133 M CB -0.274 32.007 32.600 -0.533 0.000 1.330 133 M HN 0.213 nan 8.290 nan 0.000 0.403 134 K N -0.466 119.631 120.400 -0.506 0.000 2.147 134 K HA -0.166 4.260 4.320 0.178 0.000 0.205 134 K C 2.016 178.542 176.600 -0.122 0.000 1.049 134 K CA 1.187 57.259 56.287 -0.360 0.000 0.936 134 K CB -0.108 32.105 32.500 -0.479 0.000 0.722 134 K HN 0.450 nan 8.250 nan 0.000 0.446 135 Q N 0.728 120.478 119.800 -0.085 0.000 2.124 135 Q HA -0.093 4.353 4.340 0.178 0.000 0.202 135 Q C 2.208 178.224 176.000 0.027 0.000 0.977 135 Q CA 1.240 57.055 55.803 0.019 0.000 0.850 135 Q CB -0.301 28.439 28.738 0.003 0.000 0.901 135 Q HN 0.346 nan 8.270 nan 0.000 0.429 136 L N -0.627 120.544 121.223 -0.087 0.000 2.056 136 L HA -0.118 4.329 4.340 0.178 0.000 0.207 136 L C 2.357 179.330 176.870 0.171 0.000 1.078 136 L CA 1.138 55.968 54.840 -0.016 0.000 0.749 136 L CB -0.523 41.465 42.059 -0.118 0.000 0.901 136 L HN 0.148 nan 8.230 nan 0.000 0.433 137 F N -0.007 119.972 119.950 0.047 0.000 2.171 137 F HA -0.249 4.408 4.527 0.216 0.000 0.300 137 F C 2.679 178.533 175.800 0.089 0.000 1.090 137 F CA 0.726 58.760 58.000 0.055 0.000 1.293 137 F CB -0.108 38.904 39.000 0.020 0.000 1.013 137 F HN 0.156 nan 8.300 nan 0.000 0.486 138 E N 0.182 120.555 120.200 0.288 0.000 2.072 138 E HA -0.253 4.203 4.350 0.178 0.000 0.191 138 E C 2.085 178.796 176.600 0.184 0.000 0.985 138 E CA 1.455 57.987 56.400 0.220 0.000 0.801 138 E CB -0.695 29.130 29.700 0.209 0.000 0.750 138 E HN 0.383 nan 8.360 nan 0.000 0.452 139 H N -0.067 119.067 119.070 0.106 0.000 2.387 139 H HA -0.066 4.592 4.556 0.170 0.000 0.299 139 H C 1.900 177.277 175.328 0.082 0.000 1.090 139 H CA 1.830 57.925 56.048 0.079 0.000 1.332 139 H CB 0.157 29.954 29.762 0.059 0.000 1.386 139 H HN 0.047 nan 8.280 nan 0.000 0.516 140 R N 0.557 121.172 120.500 0.193 0.000 2.189 140 R HA -0.005 4.441 4.340 0.178 0.000 0.218 140 R C 1.217 177.553 176.300 0.060 0.000 1.074 140 R CA 1.134 57.310 56.100 0.127 0.000 0.991 140 R CB -0.479 29.933 30.300 0.187 0.000 0.883 140 R HN 0.549 nan 8.270 nan 0.000 0.457 141 G N -0.058 108.787 108.800 0.074 0.000 2.149 141 G HA2 -0.239 3.827 3.960 0.178 0.000 0.235 141 G HA3 -0.239 3.827 3.960 0.178 0.000 0.235 141 G C -0.309 174.632 174.900 0.067 0.000 1.018 141 G CA 0.266 45.400 45.100 0.058 0.000 0.728 141 G HN 0.247 nan 8.290 nan 0.000 0.508 142 L N 1.644 122.922 121.223 0.091 0.000 2.380 142 L HA 0.395 4.841 4.340 0.178 0.000 0.273 142 L C -1.188 175.728 176.870 0.078 0.000 1.138 142 L CA -1.956 52.917 54.840 0.054 0.000 0.832 142 L CB 0.646 42.696 42.059 -0.014 0.000 1.124 142 L HN 0.020 nan 8.230 nan 0.000 0.454 143 P HA 0.099 nan 4.420 nan 0.000 0.271 143 P C -1.568 175.847 177.300 0.191 0.000 1.220 143 P CA -0.265 62.885 63.100 0.083 0.000 0.768 143 P CB 0.877 32.545 31.700 -0.054 0.000 0.848 144 Q N 1.919 121.908 119.800 0.314 0.000 2.456 144 Q HA 0.553 5.000 4.340 0.178 0.000 0.284 144 Q C -0.620 175.633 176.000 0.421 0.000 1.061 144 Q CA -1.249 54.788 55.803 0.390 0.000 0.799 144 Q CB 1.155 30.059 28.738 0.276 0.000 1.445 144 Q HN 0.237 nan 8.270 nan 0.000 0.411 145 L N 1.532 122.910 121.223 0.258 0.000 2.483 145 L HA 0.251 4.697 4.340 0.178 0.000 0.275 145 L C -1.957 175.027 176.870 0.190 0.000 1.220 145 L CA -1.531 53.332 54.840 0.038 0.000 0.833 145 L CB -0.011 41.986 42.059 -0.105 0.000 1.102 145 L HN 0.447 nan 8.230 nan 0.000 0.490 146 P HA 0.086 nan 4.420 nan 0.000 0.268 146 P C -1.540 175.897 177.300 0.229 0.000 1.208 146 P CA 0.324 63.513 63.100 0.148 0.000 0.777 146 P CB 0.413 32.141 31.700 0.047 0.000 0.875 147 Y N 0.238 120.554 120.300 0.026 0.000 2.702 147 Y HA 0.691 5.351 4.550 0.182 0.000 0.336 147 Y C -1.535 174.388 175.900 0.039 0.000 1.203 147 Y CA -1.558 56.558 58.100 0.027 0.000 1.072 147 Y CB 0.458 38.937 38.460 0.032 0.000 1.327 147 Y HN 0.357 nan 8.280 nan 0.000 0.456 148 I N -0.236 120.351 120.570 0.029 0.000 3.042 148 I HA 0.946 5.223 4.170 0.178 0.000 0.310 148 I C -0.898 175.329 176.117 0.184 0.000 1.117 148 I CA -0.996 60.296 61.300 -0.013 0.000 1.003 148 I CB 2.418 40.461 38.000 0.070 0.000 1.228 148 I HN 0.693 nan 8.210 nan 0.000 0.443 149 S N 2.105 117.908 115.700 0.171 0.000 2.569 149 S HA 0.925 5.502 4.470 0.178 0.000 0.280 149 S C -1.250 173.480 174.600 0.217 0.000 1.111 149 S CA -0.500 57.766 58.200 0.111 0.000 0.887 149 S CB 1.449 64.730 63.200 0.135 0.000 1.095 149 S HN 0.802 nan 8.310 nan 0.000 0.476 150 F N 0.806 120.832 119.950 0.127 0.000 2.725 150 F HA 0.611 5.245 4.527 0.179 0.000 0.309 150 F C -1.869 174.059 175.800 0.213 0.000 1.132 150 F CA -1.313 56.785 58.000 0.164 0.000 0.957 150 F CB 0.374 39.493 39.000 0.198 0.000 1.286 150 F HN 0.454 nan 8.300 nan 0.000 0.440 151 L N 2.771 124.248 121.223 0.423 0.000 2.439 151 L HA 0.519 4.965 4.340 0.178 0.000 0.259 151 L C 1.888 179.030 176.870 0.453 0.000 1.129 151 L CA -0.835 54.204 54.840 0.332 0.000 0.803 151 L CB 1.105 43.286 42.059 0.203 0.000 1.161 151 L HN 0.907 nan 8.230 nan 0.000 0.462 152 R N 0.439 121.030 120.500 0.151 0.000 2.080 152 R HA -0.192 4.254 4.340 0.178 0.000 0.236 152 R C 2.292 178.543 176.300 -0.082 0.000 1.137 152 R CA 2.066 57.939 56.100 -0.379 0.000 0.943 152 R CB -0.274 29.565 30.300 -0.767 0.000 0.846 152 R HN 0.893 nan 8.270 nan 0.000 0.431 153 S N 0.193 115.880 115.700 -0.022 0.000 2.387 153 S HA -0.199 4.378 4.470 0.178 0.000 0.230 153 S C 1.687 176.307 174.600 0.034 0.000 1.035 153 S CA 1.668 59.863 58.200 -0.008 0.000 1.014 153 S CB -0.288 62.915 63.200 0.005 0.000 0.836 153 S HN 0.505 nan 8.310 nan 0.000 0.466 154 E N -0.331 119.963 120.200 0.156 0.000 2.072 154 E HA -0.075 4.382 4.350 0.178 0.000 0.190 154 E C 1.879 178.598 176.600 0.198 0.000 0.982 154 E CA 1.219 57.759 56.400 0.233 0.000 0.803 154 E CB -0.318 29.590 29.700 0.347 0.000 0.755 154 E HN 0.715 nan 8.360 nan 0.000 0.453 155 Y N 2.027 122.391 120.300 0.107 0.000 2.114 155 Y HA -0.225 4.432 4.550 0.178 0.000 0.284 155 Y C 1.926 177.815 175.900 -0.020 0.000 1.143 155 Y CA 1.806 59.918 58.100 0.019 0.000 1.135 155 Y CB -0.101 38.505 38.460 0.242 0.000 0.980 155 Y HN -0.037 nan 8.280 nan 0.000 0.499 156 E N -0.075 120.112 120.200 -0.021 0.000 2.147 156 E HA -0.290 4.167 4.350 0.178 0.000 0.199 156 E C 2.063 178.527 176.600 -0.226 0.000 1.005 156 E CA 1.956 58.275 56.400 -0.135 0.000 0.810 156 E CB -0.125 29.518 29.700 -0.096 0.000 0.736 156 E HN 0.377 nan 8.360 nan 0.000 0.460 157 K N -1.067 119.157 120.400 -0.293 0.000 2.348 157 K HA 0.039 4.465 4.320 0.178 0.000 0.194 157 K C 0.013 176.217 176.600 -0.660 0.000 1.052 157 K CA 0.312 56.289 56.287 -0.516 0.000 1.004 157 K CB 0.586 32.674 32.500 -0.688 0.000 0.873 157 K HN 0.134 nan 8.250 nan 0.000 0.523 158 Y N 0.297 120.531 120.300 -0.110 0.000 2.629 158 Y HA 0.156 4.812 4.550 0.177 0.000 0.282 158 Y C 0.959 176.741 175.900 -0.196 0.000 0.994 158 Y CA -0.565 57.472 58.100 -0.105 0.000 1.126 158 Y CB 0.671 39.092 38.460 -0.063 0.000 1.187 158 Y HN 0.098 nan 8.280 nan 0.000 0.600 159 E N 0.731 120.784 120.200 -0.245 0.000 2.049 159 E HA -0.355 4.102 4.350 0.178 0.000 0.198 159 E C 1.841 178.348 176.600 -0.156 0.000 1.007 159 E CA 2.385 58.492 56.400 -0.488 0.000 0.809 159 E CB -0.005 29.325 29.700 -0.617 0.000 0.749 159 E HN 0.757 nan 8.360 nan 0.000 0.450 160 H N 0.066 119.067 119.070 -0.116 0.000 2.321 160 H HA -0.060 4.603 4.556 0.178 0.000 0.300 160 H C 1.870 177.188 175.328 -0.018 0.000 1.087 160 H CA 2.297 58.318 56.048 -0.046 0.000 1.319 160 H CB -0.224 29.520 29.762 -0.030 0.000 1.379 160 H HN 0.154 nan 8.280 nan 0.000 0.501 161 N N 0.153 118.777 118.700 -0.127 0.000 2.149 161 N HA -0.126 4.721 4.740 0.178 0.000 0.188 161 N C 1.922 177.339 175.510 -0.156 0.000 1.019 161 N CA 1.608 54.556 53.050 -0.169 0.000 0.857 161 N CB -0.191 38.267 38.487 -0.048 0.000 0.997 161 N HN 0.469 nan 8.380 nan 0.000 0.426 162 I N -0.353 120.147 120.570 -0.117 0.000 2.286 162 I HA -0.190 4.086 4.170 0.178 0.000 0.245 162 I C 1.447 177.522 176.117 -0.070 0.000 1.104 162 I CA 0.532 61.758 61.300 -0.123 0.000 1.397 162 I CB -0.055 37.799 38.000 -0.244 0.000 1.072 162 I HN 0.062 nan 8.210 nan 0.000 0.417 163 L N 0.784 121.980 121.223 -0.044 0.000 2.046 163 L HA -0.227 4.220 4.340 0.178 0.000 0.208 163 L C 2.412 179.264 176.870 -0.029 0.000 1.077 163 L CA 1.771 56.619 54.840 0.012 0.000 0.747 163 L CB -1.014 41.068 42.059 0.039 0.000 0.896 163 L HN 0.178 nan 8.230 nan 0.000 0.432 164 K N -0.462 119.857 120.400 -0.136 0.000 2.148 164 K HA -0.168 4.258 4.320 0.178 0.000 0.204 164 K C 2.235 178.789 176.600 -0.075 0.000 1.050 164 K CA 1.051 57.260 56.287 -0.130 0.000 0.942 164 K CB -0.108 32.238 32.500 -0.257 0.000 0.724 164 K HN 0.262 nan 8.250 nan 0.000 0.446 165 L N 0.658 121.834 121.223 -0.078 0.000 2.056 165 L HA -0.161 4.286 4.340 0.178 0.000 0.207 165 L C 2.078 178.925 176.870 -0.037 0.000 1.078 165 L CA 0.944 55.752 54.840 -0.053 0.000 0.749 165 L CB -0.120 41.910 42.059 -0.049 0.000 0.901 165 L HN 0.017 nan 8.230 nan 0.000 0.433 166 V N 0.307 120.205 119.914 -0.027 0.000 2.392 166 V HA -0.310 3.917 4.120 0.178 0.000 0.249 166 V C 2.180 178.218 176.094 -0.094 0.000 1.059 166 V CA 2.191 64.461 62.300 -0.051 0.000 1.051 166 V CB -0.804 31.004 31.823 -0.025 0.000 0.658 166 V HN 0.557 nan 8.190 nan 0.000 0.455 167 N N -0.040 118.650 118.700 -0.017 0.000 2.300 167 N HA -0.124 4.723 4.740 0.178 0.000 0.179 167 N C 1.382 176.899 175.510 0.013 0.000 1.016 167 N CA 1.210 54.285 53.050 0.042 0.000 0.876 167 N CB -0.078 38.485 38.487 0.127 0.000 0.979 167 N HN 0.441 nan 8.380 nan 0.000 0.432 168 D N -0.293 120.102 120.400 -0.008 0.000 2.137 168 D HA -0.059 4.688 4.640 0.178 0.000 0.202 168 D C 1.537 177.827 176.300 -0.018 0.000 0.970 168 D CA 1.008 55.002 54.000 -0.010 0.000 0.837 168 D CB -0.015 40.774 40.800 -0.019 0.000 0.981 168 D HN 0.258 nan 8.370 nan 0.000 0.475 169 K N -0.934 119.446 120.400 -0.033 0.000 2.284 169 K HA 0.073 4.499 4.320 0.178 0.000 0.198 169 K C -0.248 176.328 176.600 -0.040 0.000 1.048 169 K CA 0.192 56.457 56.287 -0.036 0.000 0.987 169 K CB 0.453 32.924 32.500 -0.048 0.000 0.800 169 K HN -0.071 nan 8.250 nan 0.000 0.486 170 L N 1.294 122.476 121.223 -0.067 0.000 2.342 170 L HA 0.319 4.766 4.340 0.178 0.000 0.271 170 L C -0.839 175.961 176.870 -0.116 0.000 1.008 170 L CA -0.824 53.960 54.840 -0.094 0.000 0.818 170 L CB 1.627 43.605 42.059 -0.136 0.000 1.296 170 L HN -0.015 nan 8.230 nan 0.000 0.427 171 N N 1.557 120.208 118.700 -0.083 0.000 2.426 171 N HA 0.269 5.116 4.740 0.178 0.000 0.275 171 N C -0.782 174.691 175.510 -0.061 0.000 1.019 171 N CA -0.329 52.700 53.050 -0.034 0.000 0.941 171 N CB 0.809 39.299 38.487 0.006 0.000 1.123 171 N HN 0.358 nan 8.380 nan 0.000 0.486 172 Y N 1.908 122.210 120.300 0.004 0.000 2.480 172 Y HA 0.115 4.773 4.550 0.179 0.000 0.338 172 Y C -1.072 174.821 175.900 -0.011 0.000 1.220 172 Y CA -0.859 57.237 58.100 -0.007 0.000 1.430 172 Y CB 0.119 38.572 38.460 -0.012 0.000 1.311 172 Y HN 0.398 nan 8.280 nan 0.000 0.575 173 P HA 0.173 nan 4.420 nan 0.000 0.272 173 P C -1.029 176.284 177.300 0.021 0.000 1.230 173 P CA -0.192 62.980 63.100 0.121 0.000 0.788 173 P CB 1.080 32.783 31.700 0.005 0.000 0.949 174 V N -2.055 117.835 119.914 -0.041 0.000 3.074 174 V HA 0.669 4.896 4.120 0.178 0.000 0.314 174 V C -1.012 175.022 176.094 -0.101 0.000 1.117 174 V CA -0.991 61.286 62.300 -0.038 0.000 1.014 174 V CB 1.795 33.526 31.823 -0.152 0.000 1.057 174 V HN 0.222 nan 8.190 nan 0.000 0.438 175 F N 1.041 120.975 119.950 -0.026 0.000 2.449 175 F HA 0.721 5.359 4.527 0.184 0.000 0.342 175 F C 0.119 175.909 175.800 -0.016 0.000 1.127 175 F CA -0.788 57.206 58.000 -0.010 0.000 0.975 175 F CB 2.023 41.021 39.000 -0.004 0.000 1.146 175 F HN 0.389 nan 8.300 nan 0.000 0.444 176 V N 4.286 124.254 119.914 0.090 0.000 2.465 176 V HA 0.468 4.694 4.120 0.178 0.000 0.279 176 V C -0.340 175.769 176.094 0.024 0.000 1.045 176 V CA -0.949 61.363 62.300 0.020 0.000 0.938 176 V CB 1.262 33.058 31.823 -0.044 0.000 0.986 176 V HN 0.632 nan 8.190 nan 0.000 0.467 177 K N 4.868 125.252 120.400 -0.027 0.000 2.513 177 K HA 0.455 4.881 4.320 0.178 0.000 0.251 177 K C -3.020 173.525 176.600 -0.092 0.000 0.939 177 K CA -1.964 54.308 56.287 -0.024 0.000 0.793 177 K CB 2.419 34.921 32.500 0.003 0.000 1.241 177 K HN 0.297 nan 8.250 nan 0.000 0.431 178 P HA -0.121 nan 4.420 nan 0.000 0.264 178 P C 0.068 177.331 177.300 -0.062 0.000 1.183 178 P CA 0.354 63.417 63.100 -0.062 0.000 0.763 178 P CB 0.684 32.392 31.700 0.013 0.000 0.807 179 A N 3.989 126.767 122.820 -0.071 0.000 2.066 179 A HA -0.099 4.327 4.320 0.178 0.000 0.218 179 A C 1.404 178.957 177.584 -0.052 0.000 1.157 179 A CA 1.249 53.245 52.037 -0.069 0.000 0.670 179 A CB -0.487 18.472 19.000 -0.068 0.000 0.804 179 A HN 0.521 nan 8.150 nan 0.000 0.453 180 N N -0.694 117.988 118.700 -0.030 0.000 2.184 180 N HA 0.252 5.099 4.740 0.178 0.000 0.206 180 N C -0.406 175.091 175.510 -0.022 0.000 1.151 180 N CA 0.124 53.160 53.050 -0.024 0.000 0.878 180 N CB 0.683 39.166 38.487 -0.006 0.000 1.014 180 N HN 0.369 nan 8.380 nan 0.000 0.512 181 L N -0.399 120.810 121.223 -0.023 0.000 2.330 181 L HA 0.668 5.114 4.340 0.178 0.000 0.271 181 L C 0.595 177.441 176.870 -0.040 0.000 1.013 181 L CA -1.053 53.769 54.840 -0.031 0.000 0.816 181 L CB 1.925 43.962 42.059 -0.037 0.000 1.287 181 L HN -0.131 nan 8.230 nan 0.000 0.435 182 G N 0.737 109.513 108.800 -0.040 0.000 3.749 182 G HA2 0.553 4.619 3.960 0.178 0.000 0.339 182 G HA3 0.553 4.619 3.960 0.178 0.000 0.339 182 G C -0.557 174.322 174.900 -0.034 0.000 1.513 182 G CA -0.027 45.052 45.100 -0.035 0.000 1.035 182 G HN 0.718 nan 8.290 nan 0.000 0.480 183 S N -0.673 115.004 115.700 -0.038 0.000 2.727 183 S HA 0.186 4.762 4.470 0.178 0.000 0.275 183 S C 0.233 174.805 174.600 -0.047 0.000 0.995 183 S CA -0.260 57.915 58.200 -0.041 0.000 0.893 183 S CB 0.574 63.738 63.200 -0.060 0.000 1.135 183 S HN 0.274 nan 8.310 nan 0.000 0.460 184 S N 0.570 116.247 115.700 -0.038 0.000 2.701 184 S HA 0.200 4.776 4.470 0.178 0.000 0.220 184 S C 0.848 175.416 174.600 -0.053 0.000 0.954 184 S CA 0.301 58.488 58.200 -0.021 0.000 0.936 184 S CB -0.850 62.357 63.200 0.010 0.000 0.777 184 S HN 1.210 nan 8.310 nan 0.000 0.518 185 V N 0.356 120.187 119.914 -0.137 0.000 2.599 185 V HA 0.514 4.740 4.120 0.178 0.000 0.300 185 V C 1.409 177.406 176.094 -0.162 0.000 1.034 185 V CA 0.200 62.335 62.300 -0.274 0.000 1.115 185 V CB -0.519 30.935 31.823 -0.614 0.000 0.934 185 V HN 0.457 nan 8.190 nan 0.000 0.485 186 G N 3.401 112.206 108.800 0.009 0.000 2.179 186 G HA2 -0.248 3.818 3.960 0.178 0.000 0.260 186 G HA3 -0.248 3.818 3.960 0.178 0.000 0.260 186 G C 0.031 174.993 174.900 0.103 0.000 0.977 186 G CA 0.247 45.484 45.100 0.228 0.000 0.641 186 G HN 0.850 nan 8.290 nan 0.000 0.533 187 I N 2.095 122.705 120.570 0.066 0.000 2.441 187 I HA 0.488 4.764 4.170 0.178 0.000 0.287 187 I C 0.720 176.885 176.117 0.079 0.000 1.049 187 I CA 0.404 61.755 61.300 0.085 0.000 1.381 187 I CB 1.392 39.463 38.000 0.117 0.000 1.409 187 I HN 0.386 nan 8.210 nan 0.000 0.523 188 S N 5.317 121.048 115.700 0.051 0.000 2.541 188 S HA 0.448 5.025 4.470 0.178 0.000 0.271 188 S C -0.884 173.616 174.600 -0.167 0.000 1.133 188 S CA -1.124 57.063 58.200 -0.021 0.000 0.876 188 S CB 2.009 65.199 63.200 -0.016 0.000 1.105 188 S HN 0.615 nan 8.310 nan 0.000 0.470 189 K N 1.237 121.442 120.400 -0.325 0.000 2.227 189 K HA 0.586 5.013 4.320 0.178 0.000 0.280 189 K C -1.342 175.072 176.600 -0.311 0.000 1.041 189 K CA -0.524 55.367 56.287 -0.661 0.000 0.905 189 K CB 0.354 32.394 32.500 -0.767 0.000 1.068 189 K HN 0.788 nan 8.250 nan 0.000 0.470 190 C N 4.294 123.456 119.300 -0.230 0.000 2.369 190 C HA 0.320 4.886 4.460 0.178 0.000 0.322 190 C C 0.821 175.859 174.990 0.080 0.000 1.258 190 C CA -0.972 58.024 59.018 -0.037 0.000 1.487 190 C CB 0.725 28.494 27.740 0.048 0.000 2.165 190 C HN 0.904 nan 8.230 nan 0.000 0.483 191 N N 2.130 120.842 118.700 0.019 0.000 2.392 191 N HA 0.041 4.887 4.740 0.178 0.000 0.177 191 N C 0.371 175.731 175.510 -0.250 0.000 1.066 191 N CA 0.456 53.502 53.050 -0.006 0.000 0.895 191 N CB 0.153 38.606 38.487 -0.056 0.000 0.988 191 N HN 0.903 nan 8.380 nan 0.000 0.457 192 N N -1.629 116.850 118.700 -0.370 0.000 3.308 192 N HA 0.059 4.905 4.740 0.178 0.000 0.276 192 N C 0.139 175.413 175.510 -0.393 0.000 1.533 192 N CA -0.516 52.038 53.050 -0.827 0.000 0.878 192 N CB 1.420 39.635 38.487 -0.454 0.000 1.566 192 N HN -0.273 nan 8.380 nan 0.000 0.546 193 E N 0.150 120.173 120.200 -0.295 0.000 2.085 193 E HA -0.163 4.294 4.350 0.178 0.000 0.194 193 E C 1.879 178.500 176.600 0.035 0.000 0.994 193 E CA 1.891 58.295 56.400 0.008 0.000 0.801 193 E CB -0.213 29.502 29.700 0.024 0.000 0.743 193 E HN 0.597 nan 8.360 nan 0.000 0.453 194 A N 0.899 123.710 122.820 -0.015 0.000 1.930 194 A HA -0.203 4.223 4.320 0.178 0.000 0.217 194 A C 1.870 179.466 177.584 0.019 0.000 1.175 194 A CA 1.454 53.496 52.037 0.009 0.000 0.627 194 A CB -0.373 18.620 19.000 -0.012 0.000 0.815 194 A HN 0.254 nan 8.150 nan 0.000 0.443 195 E N -0.792 119.407 120.200 -0.000 0.000 2.107 195 E HA -0.134 4.322 4.350 0.178 0.000 0.191 195 E C 1.895 178.521 176.600 0.043 0.000 0.982 195 E CA 0.889 57.295 56.400 0.010 0.000 0.809 195 E CB -0.207 29.485 29.700 -0.014 0.000 0.756 195 E HN 0.465 nan 8.360 nan 0.000 0.459 196 L N 2.009 123.287 121.223 0.092 0.000 2.017 196 L HA -0.193 4.254 4.340 0.178 0.000 0.208 196 L C 1.924 178.850 176.870 0.094 0.000 1.073 196 L CA 1.860 56.771 54.840 0.119 0.000 0.745 196 L CB -0.318 41.870 42.059 0.214 0.000 0.894 196 L HN -0.086 nan 8.230 nan 0.000 0.432 197 K N -0.620 119.851 120.400 0.119 0.000 2.044 197 K HA -0.203 4.224 4.320 0.178 0.000 0.210 197 K C 1.922 178.581 176.600 0.098 0.000 1.049 197 K CA 1.672 58.048 56.287 0.148 0.000 0.927 197 K CB -0.211 32.379 32.500 0.149 0.000 0.713 197 K HN 0.389 nan 8.250 nan 0.000 0.443 198 E N -0.226 120.012 120.200 0.064 0.000 2.152 198 E HA -0.092 4.364 4.350 0.178 0.000 0.192 198 E C 2.161 178.773 176.600 0.019 0.000 0.983 198 E CA 0.999 57.424 56.400 0.042 0.000 0.818 198 E CB -0.252 29.466 29.700 0.031 0.000 0.758 198 E HN 0.460 nan 8.360 nan 0.000 0.467 199 G N 1.334 110.139 108.800 0.008 0.000 2.402 199 G HA2 -0.197 3.870 3.960 0.178 0.000 0.216 199 G HA3 -0.197 3.870 3.960 0.178 0.000 0.216 199 G C 1.772 176.628 174.900 -0.074 0.000 1.162 199 G CA 0.477 45.566 45.100 -0.019 0.000 0.777 199 G HN 0.170 nan 8.290 nan 0.000 0.539 200 I N 0.271 120.781 120.570 -0.100 0.000 2.142 200 I HA -0.165 4.112 4.170 0.178 0.000 0.240 200 I C 2.830 178.827 176.117 -0.200 0.000 1.078 200 I CA 1.272 62.414 61.300 -0.263 0.000 1.343 200 I CB -0.231 37.567 38.000 -0.337 0.000 1.046 200 I HN 0.086 nan 8.210 nan 0.000 0.405 201 K N 0.490 120.884 120.400 -0.010 0.000 2.034 201 K HA -0.310 4.116 4.320 0.178 0.000 0.214 201 K C 2.112 178.722 176.600 0.016 0.000 1.051 201 K CA 2.316 58.655 56.287 0.087 0.000 0.931 201 K CB -0.281 32.272 32.500 0.088 0.000 0.715 201 K HN 0.391 nan 8.250 nan 0.000 0.446 202 E N 0.247 120.431 120.200 -0.027 0.000 2.106 202 E HA -0.169 4.288 4.350 0.178 0.000 0.192 202 E C 1.850 178.390 176.600 -0.099 0.000 0.984 202 E CA 1.001 57.368 56.400 -0.055 0.000 0.806 202 E CB -0.052 29.655 29.700 0.012 0.000 0.750 202 E HN 0.320 nan 8.360 nan 0.000 0.458 203 A N 0.452 123.215 122.820 -0.094 0.000 1.969 203 A HA -0.090 4.336 4.320 0.178 0.000 0.218 203 A C 1.835 179.336 177.584 -0.139 0.000 1.169 203 A CA 0.823 52.807 52.037 -0.087 0.000 0.635 203 A CB -0.867 18.000 19.000 -0.223 0.000 0.810 203 A HN 0.427 nan 8.150 nan 0.000 0.445 204 F N 0.183 120.075 119.950 -0.096 0.000 2.722 204 F HA -0.120 4.514 4.527 0.178 0.000 0.298 204 F C 2.404 178.090 175.800 -0.191 0.000 1.175 204 F CA 0.603 58.543 58.000 -0.099 0.000 1.462 204 F CB -0.047 38.922 39.000 -0.051 0.000 1.111 204 F HN 0.355 nan 8.300 nan 0.000 0.592 205 Q N -0.775 118.858 119.800 -0.278 0.000 2.364 205 Q HA -0.114 4.332 4.340 0.178 0.000 0.207 205 Q C 1.105 176.823 176.000 -0.469 0.000 0.970 205 Q CA 1.250 56.721 55.803 -0.554 0.000 0.888 205 Q CB -0.017 28.077 28.738 -1.075 0.000 0.951 205 Q HN 0.521 nan 8.270 nan 0.000 0.469 206 F N -1.366 118.630 119.950 0.077 0.000 2.747 206 F HA 0.279 4.913 4.527 0.178 0.000 0.305 206 F C 0.690 176.522 175.800 0.054 0.000 1.065 206 F CA -0.672 57.356 58.000 0.047 0.000 1.230 206 F CB 1.026 40.038 39.000 0.019 0.000 1.027 206 F HN -0.116 nan 8.300 nan 0.000 0.607 207 D N -0.301 120.237 120.400 0.230 0.000 2.579 207 D HA 0.301 5.047 4.640 0.178 0.000 0.257 207 D C 0.021 176.479 176.300 0.264 0.000 1.176 207 D CA -0.465 53.644 54.000 0.182 0.000 0.914 207 D CB 1.770 42.641 40.800 0.118 0.000 1.431 207 D HN 0.101 nan 8.370 nan 0.000 0.454 208 R N 0.257 120.880 120.500 0.205 0.000 2.397 208 R HA 0.341 4.787 4.340 0.178 0.000 0.241 208 R C 0.443 176.909 176.300 0.277 0.000 0.914 208 R CA -0.333 55.898 56.100 0.219 0.000 1.071 208 R CB 0.836 31.189 30.300 0.088 0.000 1.116 208 R HN -0.011 nan 8.270 nan 0.000 0.524 209 K N 1.394 121.911 120.400 0.196 0.000 2.468 209 K HA 0.454 4.880 4.320 0.178 0.000 0.252 209 K C -1.526 175.019 176.600 -0.093 0.000 0.932 209 K CA -0.667 55.666 56.287 0.076 0.000 0.794 209 K CB 1.712 34.233 32.500 0.034 0.000 1.241 209 K HN 0.013 nan 8.250 nan 0.000 0.428 210 L N 2.796 123.827 121.223 -0.320 0.000 2.350 210 L HA 0.655 5.101 4.340 0.178 0.000 0.260 210 L C -0.826 175.790 176.870 -0.423 0.000 1.015 210 L CA -1.427 53.131 54.840 -0.470 0.000 0.821 210 L CB 2.143 43.724 42.059 -0.796 0.000 1.370 210 L HN 0.313 nan 8.230 nan 0.000 0.416 211 V N 2.219 121.985 119.914 -0.247 0.000 2.715 211 V HA 0.535 4.761 4.120 0.178 0.000 0.310 211 V C -0.321 175.740 176.094 -0.055 0.000 1.054 211 V CA -0.443 61.801 62.300 -0.093 0.000 0.928 211 V CB 2.545 34.351 31.823 -0.028 0.000 1.007 211 V HN 0.470 nan 8.190 nan 0.000 0.437 212 I N 3.292 123.897 120.570 0.059 0.000 2.436 212 I HA 0.512 4.788 4.170 0.178 0.000 0.289 212 I C -0.397 175.803 176.117 0.139 0.000 1.010 212 I CA -0.479 60.874 61.300 0.087 0.000 1.098 212 I CB 1.862 39.927 38.000 0.108 0.000 1.266 212 I HN 0.614 nan 8.210 nan 0.000 0.434 213 E N 5.096 125.378 120.200 0.137 0.000 2.212 213 E HA 0.301 4.757 4.350 0.178 0.000 0.268 213 E C -0.888 175.774 176.600 0.103 0.000 0.902 213 E CA -0.911 55.573 56.400 0.141 0.000 0.779 213 E CB 2.372 32.139 29.700 0.111 0.000 1.172 213 E HN 0.474 nan 8.360 nan 0.000 0.409 214 Q N 1.307 121.134 119.800 0.046 0.000 2.286 214 Q HA 0.100 4.547 4.340 0.178 0.000 0.290 214 Q C -0.086 175.922 176.000 0.013 0.000 1.049 214 Q CA -0.040 55.761 55.803 -0.004 0.000 0.923 214 Q CB 0.538 29.251 28.738 -0.043 0.000 1.183 214 Q HN 0.706 nan 8.270 nan 0.000 0.383 215 G N 2.167 111.018 108.800 0.085 0.000 2.467 215 G HA2 0.450 4.516 3.960 0.178 0.000 0.257 215 G HA3 0.450 4.516 3.960 0.178 0.000 0.257 215 G C -0.676 174.179 174.900 -0.074 0.000 1.227 215 G CA -0.218 44.970 45.100 0.146 0.000 0.835 215 G HN 0.618 nan 8.290 nan 0.000 0.556 216 V N -0.403 119.371 119.914 -0.233 0.000 3.074 216 V HA 0.569 4.795 4.120 0.178 0.000 0.314 216 V C -0.706 175.273 176.094 -0.191 0.000 1.117 216 V CA -1.717 60.432 62.300 -0.251 0.000 1.014 216 V CB 2.259 33.843 31.823 -0.398 0.000 1.057 216 V HN 0.562 nan 8.190 nan 0.000 0.438 217 N N 1.929 120.570 118.700 -0.098 0.000 2.457 217 N HA 0.796 5.642 4.740 0.178 0.000 0.250 217 N C -0.342 175.150 175.510 -0.030 0.000 0.982 217 N CA 0.117 53.139 53.050 -0.047 0.000 0.941 217 N CB 1.547 40.032 38.487 -0.003 0.000 1.120 217 N HN 1.229 nan 8.380 nan 0.000 0.505 218 A N 1.991 124.794 122.820 -0.027 0.000 2.610 218 A HA 0.578 5.004 4.320 0.178 0.000 0.291 218 A C -0.661 176.993 177.584 0.118 0.000 1.086 218 A CA -0.804 51.266 52.037 0.054 0.000 0.677 218 A CB 1.627 20.665 19.000 0.062 0.000 1.278 218 A HN 0.484 nan 8.150 nan 0.000 0.414 219 R N 0.860 121.453 120.500 0.155 0.000 2.410 219 R HA 0.379 4.826 4.340 0.178 0.000 0.288 219 R C -0.777 175.664 176.300 0.235 0.000 1.051 219 R CA -0.314 55.879 56.100 0.155 0.000 1.021 219 R CB 0.988 31.351 30.300 0.104 0.000 1.032 219 R HN 0.723 nan 8.270 nan 0.000 0.481 220 E N 3.559 123.876 120.200 0.196 0.000 2.130 220 E HA 0.250 4.707 4.350 0.178 0.000 0.284 220 E C -0.266 176.391 176.600 0.095 0.000 1.018 220 E CA -0.211 56.280 56.400 0.153 0.000 0.817 220 E CB 1.076 30.848 29.700 0.121 0.000 1.078 220 E HN 0.227 nan 8.360 nan 0.000 0.396 221 I N 2.589 123.220 120.570 0.102 0.000 2.509 221 I HA 0.315 4.591 4.170 0.178 0.000 0.293 221 I C 0.004 176.217 176.117 0.161 0.000 1.020 221 I CA -0.620 60.748 61.300 0.113 0.000 1.088 221 I CB 1.855 39.917 38.000 0.105 0.000 1.267 221 I HN 0.483 nan 8.210 nan 0.000 0.430 222 E N 4.417 124.694 120.200 0.128 0.000 2.293 222 E HA 0.644 5.100 4.350 0.178 0.000 0.270 222 E C -1.433 175.240 176.600 0.120 0.000 0.879 222 E CA -0.773 55.707 56.400 0.133 0.000 0.756 222 E CB 3.405 33.148 29.700 0.072 0.000 1.208 222 E HN 0.211 nan 8.360 nan 0.000 0.428 223 V N 1.383 121.392 119.914 0.159 0.000 2.540 223 V HA 0.587 4.814 4.120 0.178 0.000 0.302 223 V C -0.410 175.726 176.094 0.070 0.000 1.035 223 V CA -0.786 61.560 62.300 0.077 0.000 0.873 223 V CB 1.641 33.548 31.823 0.139 0.000 0.992 223 V HN 0.808 nan 8.190 nan 0.000 0.428 224 A N 4.134 126.903 122.820 -0.084 0.000 2.290 224 A HA 0.824 5.250 4.320 0.178 0.000 0.310 224 A C -0.436 177.219 177.584 0.117 0.000 1.202 224 A CA -0.429 51.614 52.037 0.010 0.000 0.837 224 A CB 1.372 20.031 19.000 -0.568 0.000 1.139 224 A HN 1.271 nan 8.150 nan 0.000 0.509 225 V N 3.426 123.621 119.914 0.468 0.000 2.864 225 V HA 0.912 5.138 4.120 0.178 0.000 0.314 225 V C -1.432 174.978 176.094 0.526 0.000 1.073 225 V CA -0.794 61.743 62.300 0.396 0.000 0.956 225 V CB 1.775 33.661 31.823 0.104 0.000 1.023 225 V HN 1.182 nan 8.190 nan 0.000 0.435 226 L N 4.794 126.189 121.223 0.286 0.000 2.482 226 L HA 1.060 5.506 4.340 0.178 0.000 0.263 226 L C -0.245 176.579 176.870 -0.078 0.000 0.957 226 L CA 1.127 56.050 54.840 0.137 0.000 0.836 226 L CB 1.710 43.709 42.059 -0.099 0.000 1.324 226 L HN 1.616 nan 8.230 nan 0.000 0.406 227 G N 2.869 111.645 108.800 -0.040 0.000 2.347 227 G HA2 0.046 4.113 3.960 0.178 0.000 0.341 227 G HA3 0.046 4.113 3.960 0.178 0.000 0.341 227 G C -1.007 173.942 174.900 0.082 0.000 1.287 227 G CA -0.082 44.996 45.100 -0.037 0.000 0.984 227 G HN 0.681 nan 8.290 nan 0.000 0.526 228 N N -0.790 117.948 118.700 0.064 0.000 2.994 228 N HA 0.182 5.029 4.740 0.178 0.000 0.216 228 N C 1.188 176.725 175.510 0.044 0.000 1.166 228 N CA 0.626 53.738 53.050 0.102 0.000 1.155 228 N CB 0.075 38.576 38.487 0.024 0.000 1.489 228 N HN 0.486 nan 8.380 nan 0.000 0.556 229 D N -0.259 120.063 120.400 -0.130 0.000 2.277 229 D HA -0.016 4.730 4.640 0.178 0.000 0.208 229 D C -0.109 175.870 176.300 -0.535 0.000 0.962 229 D CA 0.910 54.677 54.000 -0.388 0.000 0.865 229 D CB 0.280 40.666 40.800 -0.691 0.000 0.939 229 D HN 0.379 nan 8.370 nan 0.000 0.510 230 Y N 1.093 121.387 120.300 -0.009 0.000 2.562 230 Y HA 0.272 4.927 4.550 0.174 0.000 0.363 230 Y C -2.104 173.738 175.900 -0.096 0.000 0.991 230 Y CA -2.112 55.964 58.100 -0.039 0.000 1.121 230 Y CB 0.856 39.299 38.460 -0.029 0.000 1.159 230 Y HN -0.152 nan 8.280 nan 0.000 0.651 231 P HA 0.099 nan 4.420 nan 0.000 0.271 231 P C -0.489 176.737 177.300 -0.124 0.000 1.216 231 P CA 0.037 62.968 63.100 -0.281 0.000 0.776 231 P CB 1.561 32.782 31.700 -0.797 0.000 0.881 232 E N 0.576 120.752 120.200 -0.040 0.000 2.244 232 E HA 0.676 5.133 4.350 0.178 0.000 0.266 232 E C -0.800 175.890 176.600 0.150 0.000 0.914 232 E CA -1.176 55.264 56.400 0.067 0.000 0.794 232 E CB 2.276 32.071 29.700 0.158 0.000 1.210 232 E HN 0.489 nan 8.360 nan 0.000 0.414 233 A N 1.173 123.983 122.820 -0.016 0.000 2.356 233 A HA 0.632 5.059 4.320 0.178 0.000 0.323 233 A C -0.005 177.298 177.584 -0.469 0.000 1.119 233 A CA -0.661 51.276 52.037 -0.168 0.000 0.790 233 A CB 1.264 20.167 19.000 -0.161 0.000 1.273 233 A HN 0.627 nan 8.150 nan 0.000 0.452 234 T N -1.588 112.544 114.554 -0.703 0.000 2.862 234 T HA 0.512 4.968 4.350 0.178 0.000 0.276 234 T C -0.095 174.276 174.700 -0.549 0.000 0.974 234 T CA -0.502 61.090 62.100 -0.847 0.000 0.966 234 T CB 0.326 68.573 68.868 -1.034 0.000 1.072 234 T HN 0.531 nan 8.240 nan 0.000 0.538 235 W N 1.847 122.978 121.300 -0.283 0.000 2.170 235 W HA 0.323 5.100 4.660 0.195 0.000 0.342 235 W C -1.935 174.474 176.519 -0.182 0.000 1.294 235 W CA -1.807 55.426 57.345 -0.188 0.000 1.246 235 W CB 0.042 29.415 29.460 -0.144 0.000 1.156 235 W HN 0.510 nan 8.180 nan 0.000 0.572 236 P HA 0.220 nan 4.420 nan 0.000 0.274 236 P C -0.107 177.217 177.300 0.040 0.000 1.231 236 P CA -0.115 63.012 63.100 0.044 0.000 0.790 236 P CB 0.952 32.666 31.700 0.023 0.000 0.951 237 G N 0.407 109.221 108.800 0.022 0.000 2.537 237 G HA2 0.509 4.575 3.960 0.178 0.000 0.308 237 G HA3 0.509 4.575 3.960 0.178 0.000 0.308 237 G C -1.457 173.462 174.900 0.031 0.000 1.237 237 G CA -0.569 44.542 45.100 0.018 0.000 0.968 237 G HN 0.521 nan 8.290 nan 0.000 0.481 238 E N -0.222 119.995 120.200 0.028 0.000 2.195 238 E HA 0.518 4.975 4.350 0.178 0.000 0.271 238 E C -1.095 175.528 176.600 0.039 0.000 0.923 238 E CA -0.672 55.752 56.400 0.039 0.000 0.790 238 E CB 2.036 31.756 29.700 0.034 0.000 1.155 238 E HN 0.160 nan 8.360 nan 0.000 0.402 239 V N 5.932 125.875 119.914 0.048 0.000 2.311 239 V HA 0.241 4.468 4.120 0.178 0.000 0.275 239 V C 0.279 176.403 176.094 0.051 0.000 1.022 239 V CA -0.491 61.836 62.300 0.046 0.000 0.830 239 V CB 0.542 32.393 31.823 0.047 0.000 1.012 239 V HN 0.571 nan 8.190 nan 0.000 0.452 258 Q N 4.201 124.010 119.800 0.015 0.000 2.271 258 Q HA 0.732 5.178 4.340 0.178 0.000 0.258 258 Q C -1.003 175.010 176.000 0.022 0.000 0.936 258 Q CA -0.678 55.134 55.803 0.015 0.000 0.909 258 Q CB 2.338 31.083 28.738 0.012 0.000 1.253 258 Q HN 0.487 nan 8.270 nan 0.000 0.440 259 L N 3.078 124.316 121.223 0.024 0.000 2.265 259 L HA 0.335 4.781 4.340 0.178 0.000 0.289 259 L C -0.509 176.372 176.870 0.018 0.000 1.033 259 L CA -0.102 54.754 54.840 0.026 0.000 0.814 259 L CB 0.979 43.058 42.059 0.033 0.000 1.203 259 L HN 0.462 nan 8.230 nan 0.000 0.423 260 K N 6.010 126.419 120.400 0.015 0.000 2.281 260 K HA 0.614 5.041 4.320 0.178 0.000 0.272 260 K C -0.877 175.724 176.600 0.000 0.000 1.048 260 K CA -0.201 56.089 56.287 0.006 0.000 0.898 260 K CB 1.358 33.861 32.500 0.005 0.000 1.128 260 K HN 0.450 nan 8.250 nan 0.000 0.460 261 I N 5.026 125.592 120.570 -0.007 0.000 2.478 261 I HA 0.279 4.556 4.170 0.178 0.000 0.287 261 I C -2.028 174.073 176.117 -0.026 0.000 1.042 261 I CA -2.217 59.075 61.300 -0.012 0.000 1.067 261 I CB 1.937 39.929 38.000 -0.012 0.000 1.233 261 I HN 0.448 nan 8.210 nan 0.000 0.431 262 P HA 0.358 nan 4.420 nan 0.000 0.277 262 P C -0.394 176.884 177.300 -0.038 0.000 1.240 262 P CA -0.383 62.696 63.100 -0.035 0.000 0.798 262 P CB 1.137 32.774 31.700 -0.105 0.000 0.979 263 A N 1.463 124.275 122.820 -0.015 0.000 2.520 263 A HA 0.012 4.439 4.320 0.178 0.000 0.235 263 A C 0.577 178.139 177.584 -0.037 0.000 1.065 263 A CA -0.067 51.961 52.037 -0.014 0.000 0.764 263 A CB -0.460 18.542 19.000 0.004 0.000 1.002 263 A HN 0.590 nan 8.150 nan 0.000 0.502 264 D N 1.632 122.014 120.400 -0.029 0.000 2.541 264 D HA 0.324 5.071 4.640 0.178 0.000 0.231 264 D C -0.552 175.728 176.300 -0.033 0.000 1.163 264 D CA 0.685 54.663 54.000 -0.037 0.000 1.077 264 D CB -0.857 39.928 40.800 -0.024 0.000 1.110 264 D HN 0.381 nan 8.370 nan 0.000 0.499 265 L N 1.776 122.970 121.223 -0.048 0.000 2.393 265 L HA 0.344 4.791 4.340 0.178 0.000 0.260 265 L C 0.423 177.261 176.870 -0.054 0.000 1.002 265 L CA -1.226 53.589 54.840 -0.040 0.000 0.818 265 L CB 2.087 44.127 42.059 -0.032 0.000 1.369 265 L HN 0.008 nan 8.230 nan 0.000 0.412 266 D N 0.870 121.245 120.400 -0.043 0.000 2.364 266 D HA -0.052 4.695 4.640 0.178 0.000 0.236 266 D C 0.720 176.993 176.300 -0.046 0.000 1.221 266 D CA 0.179 54.152 54.000 -0.045 0.000 0.891 266 D CB 1.232 42.013 40.800 -0.033 0.000 1.190 266 D HN 0.609 nan 8.370 nan 0.000 0.449 267 E N 0.073 120.245 120.200 -0.047 0.000 2.028 267 E HA -0.181 4.275 4.350 0.178 0.000 0.191 267 E C 1.344 177.952 176.600 0.013 0.000 0.988 267 E CA 1.011 57.389 56.400 -0.037 0.000 0.799 267 E CB 0.162 29.836 29.700 -0.044 0.000 0.755 267 E HN 0.463 nan 8.360 nan 0.000 0.447 268 D N 0.162 120.562 120.400 0.000 0.000 2.190 268 D HA -0.170 4.576 4.640 0.178 0.000 0.200 268 D C 1.950 178.243 176.300 -0.013 0.000 0.992 268 D CA 0.985 54.985 54.000 0.001 0.000 0.854 268 D CB -0.555 40.239 40.800 -0.011 0.000 0.936 268 D HN 0.172 nan 8.370 nan 0.000 0.462 269 V N 0.730 120.629 119.914 -0.025 0.000 2.323 269 V HA -0.233 3.994 4.120 0.178 0.000 0.244 269 V C 2.803 178.866 176.094 -0.052 0.000 1.041 269 V CA 1.666 63.935 62.300 -0.052 0.000 1.025 269 V CB -0.728 31.063 31.823 -0.053 0.000 0.656 269 V HN 0.177 nan 8.190 nan 0.000 0.451 270 Q N -0.585 119.218 119.800 0.005 0.000 2.096 270 Q HA -0.248 4.198 4.340 0.178 0.000 0.208 270 Q C 2.344 178.398 176.000 0.090 0.000 0.993 270 Q CA 1.645 57.501 55.803 0.089 0.000 0.862 270 Q CB -0.333 28.537 28.738 0.219 0.000 0.915 270 Q HN 0.406 nan 8.270 nan 0.000 0.416 271 L N 0.423 121.706 121.223 0.099 0.000 2.093 271 L HA -0.141 4.305 4.340 0.178 0.000 0.208 271 L C 2.149 178.984 176.870 -0.057 0.000 1.085 271 L CA 1.742 56.599 54.840 0.029 0.000 0.755 271 L CB -1.091 40.999 42.059 0.052 0.000 0.904 271 L HN 0.302 nan 8.230 nan 0.000 0.435 272 T N 0.350 114.859 114.554 -0.075 0.000 2.708 272 T HA -0.197 4.259 4.350 0.178 0.000 0.266 272 T C 2.082 176.662 174.700 -0.200 0.000 1.037 272 T CA 1.224 63.254 62.100 -0.117 0.000 1.146 272 T CB -0.198 68.597 68.868 -0.122 0.000 0.865 272 T HN 0.231 nan 8.240 nan 0.000 0.435 273 L N 0.270 121.319 121.223 -0.290 0.000 2.046 273 L HA -0.106 4.341 4.340 0.178 0.000 0.208 273 L C 2.926 179.623 176.870 -0.288 0.000 1.077 273 L CA 1.437 55.963 54.840 -0.524 0.000 0.747 273 L CB -0.455 41.288 42.059 -0.528 0.000 0.896 273 L HN 0.165 nan 8.230 nan 0.000 0.432 274 R N -0.220 120.174 120.500 -0.177 0.000 2.083 274 R HA -0.148 4.298 4.340 0.178 0.000 0.237 274 R C 2.129 178.378 176.300 -0.086 0.000 1.137 274 R CA 1.558 57.572 56.100 -0.144 0.000 0.951 274 R CB -0.397 29.765 30.300 -0.230 0.000 0.851 274 R HN 0.426 nan 8.270 nan 0.000 0.434 275 N N 0.421 119.072 118.700 -0.081 0.000 2.216 275 N HA -0.088 4.759 4.740 0.178 0.000 0.183 275 N C 1.797 177.310 175.510 0.006 0.000 1.017 275 N CA 1.271 54.298 53.050 -0.039 0.000 0.861 275 N CB -0.074 38.389 38.487 -0.040 0.000 0.986 275 N HN 0.226 nan 8.380 nan 0.000 0.428 276 M N 0.458 120.059 119.600 0.001 0.000 2.159 276 M HA -0.065 4.522 4.480 0.178 0.000 0.263 276 M C 2.179 178.588 176.300 0.182 0.000 1.063 276 M CA 1.212 56.562 55.300 0.083 0.000 1.110 276 M CB -0.184 32.475 32.600 0.097 0.000 1.374 276 M HN 0.121 nan 8.290 nan 0.000 0.411 277 A N 0.601 123.561 122.820 0.234 0.000 1.898 277 A HA -0.107 4.320 4.320 0.178 0.000 0.216 277 A C 2.077 179.768 177.584 0.178 0.000 1.181 277 A CA 1.288 53.474 52.037 0.249 0.000 0.620 277 A CB -0.875 18.272 19.000 0.245 0.000 0.819 277 A HN 0.443 nan 8.150 nan 0.000 0.442 278 L N -0.477 120.811 121.223 0.107 0.000 2.046 278 L HA -0.180 4.267 4.340 0.178 0.000 0.208 278 L C 2.586 179.551 176.870 0.158 0.000 1.077 278 L CA 1.303 56.198 54.840 0.092 0.000 0.747 278 L CB -0.615 41.454 42.059 0.017 0.000 0.896 278 L HN 0.350 nan 8.230 nan 0.000 0.432 279 E N 0.311 120.586 120.200 0.125 0.000 2.150 279 E HA -0.164 4.292 4.350 0.178 0.000 0.193 279 E C 2.299 178.999 176.600 0.166 0.000 0.985 279 E CA 1.264 57.742 56.400 0.131 0.000 0.814 279 E CB -0.185 29.571 29.700 0.093 0.000 0.752 279 E HN 0.476 nan 8.360 nan 0.000 0.466 280 A N 0.974 123.890 122.820 0.160 0.000 1.902 280 A HA -0.168 4.258 4.320 0.178 0.000 0.217 280 A C 2.093 179.815 177.584 0.230 0.000 1.181 280 A CA 1.171 53.316 52.037 0.180 0.000 0.623 280 A CB -0.895 18.138 19.000 0.054 0.000 0.818 280 A HN 0.284 nan 8.150 nan 0.000 0.443 281 F N 0.661 120.668 119.950 0.093 0.000 2.091 281 F HA -0.226 4.356 4.527 0.092 0.000 0.299 281 F C 2.196 178.036 175.800 0.067 0.000 1.103 281 F CA 2.375 60.425 58.000 0.083 0.000 1.228 281 F CB -0.046 39.004 39.000 0.083 0.000 0.984 281 F HN 0.132 nan 8.300 nan 0.000 0.477 282 K N -0.418 120.174 120.400 0.318 0.000 2.076 282 K HA -0.167 4.259 4.320 0.178 0.000 0.204 282 K C 1.968 178.619 176.600 0.084 0.000 1.051 282 K CA 1.318 57.724 56.287 0.199 0.000 0.949 282 K CB -0.253 32.367 32.500 0.200 0.000 0.726 282 K HN 0.155 nan 8.250 nan 0.000 0.443 283 E N 0.730 120.998 120.200 0.113 0.000 2.110 283 E HA -0.133 4.324 4.350 0.178 0.000 0.193 283 E C 1.422 178.043 176.600 0.034 0.000 0.988 283 E CA 1.689 58.148 56.400 0.099 0.000 0.804 283 E CB -0.078 29.724 29.700 0.170 0.000 0.745 283 E HN 0.323 nan 8.360 nan 0.000 0.458 284 T N -2.301 112.261 114.554 0.014 0.000 3.219 284 T HA 0.073 4.530 4.350 0.178 0.000 0.249 284 T C 0.305 174.926 174.700 -0.132 0.000 1.099 284 T CA 0.520 62.583 62.100 -0.063 0.000 0.988 284 T CB -0.233 68.602 68.868 -0.055 0.000 0.999 284 T HN 0.184 nan 8.240 nan 0.000 0.550 285 D N -0.295 120.026 120.400 -0.132 0.000 2.800 285 D HA -0.159 4.588 4.640 0.178 0.000 0.232 285 D C -0.291 175.853 176.300 -0.260 0.000 1.137 285 D CA 0.123 54.034 54.000 -0.148 0.000 0.718 285 D CB -2.080 38.661 40.800 -0.097 0.000 1.084 285 D HN 0.655 nan 8.370 nan 0.000 0.432 286 C N 0.153 119.135 119.300 -0.530 0.000 2.656 286 C HA 0.634 5.201 4.460 0.178 0.000 0.391 286 C C 0.915 175.553 174.990 -0.586 0.000 1.300 286 C CA -0.290 58.260 59.018 -0.781 0.000 2.302 286 C CB 1.118 27.930 27.740 -1.547 0.000 2.655 286 C HN 0.471 nan 8.230 nan 0.000 0.656 287 S N -0.114 115.408 115.700 -0.296 0.000 2.541 287 S HA 0.691 5.268 4.470 0.178 0.000 0.280 287 S C 0.652 175.295 174.600 0.072 0.000 1.112 287 S CA 0.347 58.534 58.200 -0.022 0.000 0.925 287 S CB 1.685 64.847 63.200 -0.064 0.000 1.067 287 S HN 1.499 nan 8.310 nan 0.000 0.479 288 G N 1.703 110.605 108.800 0.171 0.000 4.754 288 G HA2 -0.243 3.823 3.960 0.178 0.000 0.222 288 G HA3 -0.243 3.823 3.960 0.178 0.000 0.222 288 G C -0.159 174.874 174.900 0.223 0.000 1.377 288 G CA 0.716 45.872 45.100 0.094 0.000 0.942 288 G HN 1.479 nan 8.290 nan 0.000 0.671 289 L N -3.447 117.943 121.223 0.278 0.000 2.720 289 L HA 0.969 5.416 4.340 0.178 0.000 0.261 289 L C -1.038 176.044 176.870 0.354 0.000 1.046 289 L CA -1.185 53.872 54.840 0.361 0.000 0.886 289 L CB 2.055 44.135 42.059 0.034 0.000 1.493 289 L HN 1.029 nan 8.230 nan 0.000 0.407 290 V N 0.512 120.681 119.914 0.425 0.000 3.098 290 V HA 0.524 4.750 4.120 0.178 0.000 0.294 290 V C -1.407 174.893 176.094 0.344 0.000 1.351 290 V CA -0.445 62.021 62.300 0.277 0.000 0.999 290 V CB 2.826 34.819 31.823 0.284 0.000 1.104 290 V HN 0.929 nan 8.190 nan 0.000 0.438 291 R N 3.102 123.741 120.500 0.232 0.000 2.338 291 R HA 0.818 5.264 4.340 0.178 0.000 0.317 291 R C -0.484 175.881 176.300 0.109 0.000 0.968 291 R CA -0.042 56.206 56.100 0.246 0.000 0.849 291 R CB 1.608 32.057 30.300 0.250 0.000 1.128 291 R HN 0.923 nan 8.270 nan 0.000 0.448 292 A N 4.231 127.092 122.820 0.069 0.000 2.288 292 A HA 0.358 4.785 4.320 0.178 0.000 0.320 292 A C -1.144 176.278 177.584 -0.270 0.000 1.217 292 A CA -0.768 51.179 52.037 -0.149 0.000 0.840 292 A CB 0.846 19.764 19.000 -0.137 0.000 1.179 292 A HN 0.680 nan 8.150 nan 0.000 0.504 293 D N 1.525 121.659 120.400 -0.443 0.000 2.192 293 D HA 0.664 5.410 4.640 0.178 0.000 0.246 293 D C -0.855 175.033 176.300 -0.687 0.000 1.042 293 D CA 0.392 54.171 54.000 -0.369 0.000 0.847 293 D CB 1.298 41.937 40.800 -0.268 0.000 1.186 293 D HN 0.322 nan 8.370 nan 0.000 0.461 294 F N 0.369 120.169 119.950 -0.250 0.000 2.611 294 F HA 0.537 5.096 4.527 0.053 0.000 0.324 294 F C -0.187 175.437 175.800 -0.295 0.000 1.061 294 F CA -1.035 56.817 58.000 -0.246 0.000 0.954 294 F CB 1.471 40.409 39.000 -0.104 0.000 1.301 294 F HN 0.134 nan 8.300 nan 0.000 0.482 295 F N 1.080 121.198 119.950 0.279 0.000 2.458 295 F HA 0.700 5.342 4.527 0.191 0.000 0.336 295 F C -0.682 175.252 175.800 0.223 0.000 1.114 295 F CA -1.093 57.030 58.000 0.205 0.000 0.987 295 F CB 1.889 40.997 39.000 0.181 0.000 1.130 295 F HN -0.055 nan 8.300 nan 0.000 0.458 296 V N 1.870 121.991 119.914 0.345 0.000 2.482 296 V HA 0.299 4.526 4.120 0.178 0.000 0.295 296 V C -0.071 176.123 176.094 0.166 0.000 1.026 296 V CA -0.971 61.447 62.300 0.196 0.000 0.856 296 V CB 1.737 33.617 31.823 0.095 0.000 1.001 296 V HN 0.855 nan 8.190 nan 0.000 0.424 297 T N 0.113 114.759 114.554 0.154 0.000 2.828 297 T HA 0.252 4.708 4.350 0.178 0.000 0.290 297 T C 1.182 175.924 174.700 0.069 0.000 1.019 297 T CA 0.304 62.472 62.100 0.113 0.000 1.031 297 T CB 1.383 70.327 68.868 0.127 0.000 1.001 297 T HN 0.758 nan 8.240 nan 0.000 0.531 298 E N 1.132 121.365 120.200 0.054 0.000 2.136 298 E HA -0.290 4.166 4.350 0.178 0.000 0.208 298 E C 1.365 177.982 176.600 0.028 0.000 1.035 298 E CA 2.307 58.729 56.400 0.036 0.000 0.838 298 E CB -0.394 29.325 29.700 0.031 0.000 0.748 298 E HN 0.865 nan 8.360 nan 0.000 0.459 299 D N -0.727 119.692 120.400 0.032 0.000 2.370 299 D HA -0.047 4.700 4.640 0.178 0.000 0.230 299 D C -0.412 175.896 176.300 0.013 0.000 1.143 299 D CA 0.120 54.133 54.000 0.021 0.000 0.834 299 D CB -0.462 40.351 40.800 0.023 0.000 0.944 299 D HN 0.262 nan 8.370 nan 0.000 0.504 300 N N 0.563 119.272 118.700 0.015 0.000 2.780 300 N HA -0.177 4.669 4.740 0.178 0.000 0.248 300 N C -0.753 174.741 175.510 -0.027 0.000 1.102 300 N CA 0.443 53.489 53.050 -0.005 0.000 0.697 300 N CB -1.768 36.707 38.487 -0.020 0.000 1.028 300 N HN 0.578 nan 8.380 nan 0.000 0.554 301 Q N 0.144 119.938 119.800 -0.010 0.000 2.304 301 Q HA 0.464 4.911 4.340 0.178 0.000 0.260 301 Q C 0.357 176.277 176.000 -0.133 0.000 0.965 301 Q CA 0.280 56.028 55.803 -0.091 0.000 0.898 301 Q CB 0.975 29.701 28.738 -0.019 0.000 1.196 301 Q HN 0.316 nan 8.270 nan 0.000 0.402 302 I N 2.901 123.293 120.570 -0.297 0.000 2.377 302 I HA 0.292 4.568 4.170 0.178 0.000 0.293 302 I C -1.130 174.744 176.117 -0.405 0.000 0.987 302 I CA -0.620 60.560 61.300 -0.201 0.000 1.185 302 I CB 0.822 38.724 38.000 -0.164 0.000 1.341 302 I HN 0.520 nan 8.210 nan 0.000 0.455 303 Y N 6.115 126.547 120.300 0.220 0.000 2.373 303 Y HA 0.457 5.113 4.550 0.177 0.000 0.336 303 Y C -0.028 175.991 175.900 0.198 0.000 0.979 303 Y CA -0.742 57.488 58.100 0.216 0.000 1.080 303 Y CB 1.791 40.411 38.460 0.268 0.000 1.190 303 Y HN 0.408 nan 8.280 nan 0.000 0.446 304 I N 2.829 123.503 120.570 0.172 0.000 2.556 304 I HA 0.026 4.303 4.170 0.178 0.000 0.284 304 I C 0.463 176.443 176.117 -0.229 0.000 1.114 304 I CA 0.414 61.548 61.300 -0.277 0.000 1.418 304 I CB 0.764 38.355 38.000 -0.681 0.000 1.394 304 I HN 0.829 nan 8.210 nan 0.000 0.552 305 N N 5.612 124.063 118.700 -0.414 0.000 2.322 305 N HA 0.040 4.887 4.740 0.178 0.000 0.186 305 N C -0.527 174.913 175.510 -0.117 0.000 1.037 305 N CA 0.875 53.736 53.050 -0.315 0.000 0.869 305 N CB 0.339 38.412 38.487 -0.690 0.000 1.036 305 N HN 0.771 nan 8.380 nan 0.000 0.439 306 E N -1.784 118.313 120.200 -0.172 0.000 2.437 306 E HA 0.305 4.761 4.350 0.178 0.000 0.280 306 E C -1.444 175.163 176.600 0.012 0.000 1.044 306 E CA -0.884 55.534 56.400 0.029 0.000 0.826 306 E CB 1.143 30.814 29.700 -0.049 0.000 1.358 306 E HN 0.105 nan 8.360 nan 0.000 0.459 307 T N -0.189 114.460 114.554 0.158 0.000 2.859 307 T HA 0.418 4.875 4.350 0.178 0.000 0.281 307 T C -0.274 174.437 174.700 0.018 0.000 1.005 307 T CA -0.958 61.188 62.100 0.076 0.000 1.025 307 T CB 1.090 70.045 68.868 0.146 0.000 0.977 307 T HN 0.417 nan 8.240 nan 0.000 0.458 308 N N 0.848 119.557 118.700 0.016 0.000 2.444 308 N HA 0.479 5.326 4.740 0.178 0.000 0.262 308 N C 0.720 176.229 175.510 -0.001 0.000 0.974 308 N CA -0.621 52.431 53.050 0.004 0.000 0.933 308 N CB 1.550 40.048 38.487 0.018 0.000 1.137 308 N HN 0.795 nan 8.380 nan 0.000 0.498 309 A N 3.897 126.700 122.820 -0.027 0.000 2.067 309 A HA 0.057 4.484 4.320 0.178 0.000 0.217 309 A C 0.818 178.366 177.584 -0.059 0.000 1.156 309 A CA 0.875 52.884 52.037 -0.047 0.000 0.683 309 A CB -0.105 18.859 19.000 -0.059 0.000 0.808 309 A HN 0.699 nan 8.150 nan 0.000 0.455 310 M N 0.378 119.951 119.600 -0.046 0.000 2.126 310 M HA 0.339 4.925 4.480 0.178 0.000 0.217 310 M C -3.278 173.013 176.300 -0.015 0.000 0.873 310 M CA -1.823 53.446 55.300 -0.052 0.000 0.707 310 M CB 0.803 33.382 32.600 -0.035 0.000 1.515 310 M HN -0.119 nan 8.290 nan 0.000 0.369 311 P HA 0.171 nan 4.420 nan 0.000 0.272 311 P C 0.620 178.006 177.300 0.144 0.000 1.223 311 P CA 0.339 63.480 63.100 0.069 0.000 0.784 311 P CB 0.575 32.333 31.700 0.096 0.000 0.923 312 G N 0.819 109.716 108.800 0.162 0.000 2.257 312 G HA2 -0.027 4.040 3.960 0.178 0.000 0.235 312 G HA3 -0.027 4.040 3.960 0.178 0.000 0.235 312 G C -0.550 174.550 174.900 0.333 0.000 1.225 312 G CA -0.115 45.104 45.100 0.198 0.000 0.878 312 G HN 0.526 nan 8.290 nan 0.000 0.505 313 F N 1.747 121.767 119.950 0.116 0.000 2.811 313 F HA 0.235 4.866 4.527 0.173 0.000 0.342 313 F C 1.381 177.281 175.800 0.167 0.000 1.203 313 F CA -0.206 57.902 58.000 0.180 0.000 1.173 313 F CB 0.207 39.300 39.000 0.156 0.000 1.094 313 F HN 0.644 nan 8.300 nan 0.000 0.510 314 T N -1.913 112.676 114.554 0.060 0.000 2.813 314 T HA 0.427 4.884 4.350 0.178 0.000 0.297 314 T C 1.623 176.085 174.700 -0.398 0.000 1.036 314 T CA -0.023 62.041 62.100 -0.059 0.000 1.044 314 T CB 1.514 70.400 68.868 0.030 0.000 0.993 314 T HN 0.202 nan 8.240 nan 0.000 0.535 315 A N 0.343 122.770 122.820 -0.655 0.000 2.032 315 A HA 0.047 4.474 4.320 0.178 0.000 0.221 315 A C 1.574 178.619 177.584 -0.898 0.000 1.165 315 A CA 1.110 52.428 52.037 -1.198 0.000 0.645 315 A CB -1.032 17.340 19.000 -1.046 0.000 0.807 315 A HN 0.815 nan 8.150 nan 0.000 0.453 316 F N -0.216 119.563 119.950 -0.284 0.000 2.695 316 F HA 0.211 4.844 4.527 0.177 0.000 0.303 316 F C 1.075 176.812 175.800 -0.105 0.000 1.091 316 F CA -0.142 57.759 58.000 -0.164 0.000 1.300 316 F CB 0.230 39.163 39.000 -0.112 0.000 1.071 316 F HN -0.069 nan 8.300 nan 0.000 0.578 317 S N 0.611 116.321 115.700 0.017 0.000 2.614 317 S HA 0.062 4.639 4.470 0.178 0.000 0.265 317 S C 1.286 175.926 174.600 0.068 0.000 1.303 317 S CA -0.528 57.712 58.200 0.067 0.000 1.000 317 S CB 1.091 64.350 63.200 0.098 0.000 0.935 317 S HN 0.232 nan 8.310 nan 0.000 0.551 318 M N 1.468 121.132 119.600 0.106 0.000 2.132 318 M HA -0.066 4.520 4.480 0.178 0.000 0.263 318 M C 1.643 178.009 176.300 0.110 0.000 1.065 318 M CA 1.691 57.046 55.300 0.091 0.000 1.122 318 M CB -0.854 31.803 32.600 0.094 0.000 1.365 318 M HN 0.802 nan 8.290 nan 0.000 0.411 319 Y N 0.719 121.090 120.300 0.118 0.000 2.070 319 Y HA -0.145 4.501 4.550 0.161 0.000 0.280 319 Y C -0.933 175.107 175.900 0.233 0.000 1.148 319 Y CA 2.434 60.656 58.100 0.204 0.000 1.125 319 Y CB -1.759 36.897 38.460 0.327 0.000 0.975 319 Y HN 0.242 nan 8.280 nan 0.000 0.492 320 P HA -0.142 nan 4.420 nan 0.000 0.217 320 P C 1.251 178.562 177.300 0.019 0.000 1.151 320 P CA 1.808 64.979 63.100 0.119 0.000 0.828 320 P CB -0.020 31.648 31.700 -0.052 0.000 0.788 321 K N -0.378 119.998 120.400 -0.040 0.000 2.152 321 K HA -0.073 4.354 4.320 0.178 0.000 0.206 321 K C 2.027 178.593 176.600 -0.057 0.000 1.048 321 K CA 1.090 57.347 56.287 -0.049 0.000 0.933 321 K CB -0.936 31.542 32.500 -0.035 0.000 0.721 321 K HN 0.272 nan 8.250 nan 0.000 0.447 322 L N -1.449 119.701 121.223 -0.121 0.000 2.141 322 L HA -0.132 4.314 4.340 0.178 0.000 0.209 322 L C 2.188 178.861 176.870 -0.329 0.000 1.094 322 L CA 1.116 55.810 54.840 -0.243 0.000 0.763 322 L CB -0.325 41.516 42.059 -0.363 0.000 0.908 322 L HN 0.239 nan 8.230 nan 0.000 0.437 323 W N 0.147 121.352 121.300 -0.158 0.000 2.476 323 W HA -0.113 4.646 4.660 0.166 0.000 0.281 323 W C 2.582 179.075 176.519 -0.044 0.000 1.230 323 W CA 0.653 57.931 57.345 -0.112 0.000 1.287 323 W CB 0.092 29.475 29.460 -0.130 0.000 1.108 323 W HN 0.158 nan 8.180 nan 0.000 0.567 324 E N 0.947 121.239 120.200 0.154 0.000 2.038 324 E HA -0.313 4.143 4.350 0.178 0.000 0.195 324 E C 1.870 178.513 176.600 0.072 0.000 1.000 324 E CA 1.606 58.061 56.400 0.092 0.000 0.803 324 E CB -0.405 29.310 29.700 0.024 0.000 0.750 324 E HN 0.137 nan 8.360 nan 0.000 0.448 325 N N -0.326 118.396 118.700 0.037 0.000 2.334 325 N HA -0.157 4.690 4.740 0.178 0.000 0.187 325 N C 1.227 176.787 175.510 0.084 0.000 1.016 325 N CA 1.244 54.318 53.050 0.040 0.000 0.879 325 N CB 0.033 38.529 38.487 0.015 0.000 0.965 325 N HN 0.209 nan 8.380 nan 0.000 0.438 326 M N -1.166 118.493 119.600 0.099 0.000 2.494 326 M HA 0.310 4.897 4.480 0.178 0.000 0.232 326 M C 1.127 177.528 176.300 0.169 0.000 1.137 326 M CA 0.544 55.933 55.300 0.148 0.000 1.012 326 M CB -0.613 32.077 32.600 0.149 0.000 1.567 326 M HN 0.236 nan 8.290 nan 0.000 0.486 327 G N 2.013 110.895 108.800 0.137 0.000 2.137 327 G HA2 -0.219 3.848 3.960 0.178 0.000 0.237 327 G HA3 -0.219 3.848 3.960 0.178 0.000 0.237 327 G C -0.343 174.628 174.900 0.117 0.000 1.002 327 G CA -0.101 45.064 45.100 0.109 0.000 0.702 327 G HN 0.429 nan 8.290 nan 0.000 0.515 328 L N 2.416 123.738 121.223 0.166 0.000 2.294 328 L HA 0.744 5.191 4.340 0.178 0.000 0.283 328 L C 0.847 177.790 176.870 0.123 0.000 1.015 328 L CA -0.234 54.685 54.840 0.131 0.000 0.831 328 L CB 1.264 43.407 42.059 0.141 0.000 1.217 328 L HN 0.569 nan 8.230 nan 0.000 0.420 329 S N 3.345 119.094 115.700 0.082 0.000 2.600 329 S HA 0.048 4.625 4.470 0.178 0.000 0.265 329 S C 1.166 175.835 174.600 0.115 0.000 1.325 329 S CA 0.087 58.338 58.200 0.086 0.000 1.002 329 S CB 0.228 63.464 63.200 0.060 0.000 0.921 329 S HN 0.695 nan 8.310 nan 0.000 0.554 330 Y N 2.385 122.660 120.300 -0.041 0.000 2.145 330 Y HA 0.001 4.655 4.550 0.175 0.000 0.286 330 Y C -0.989 174.893 175.900 -0.030 0.000 1.145 330 Y CA 1.650 59.704 58.100 -0.076 0.000 1.148 330 Y CB -1.368 36.999 38.460 -0.155 0.000 0.981 330 Y HN 0.529 nan 8.280 nan 0.000 0.507 331 P HA -0.212 nan 4.420 nan 0.000 0.216 331 P C 0.860 178.139 177.300 -0.035 0.000 1.157 331 P CA 2.486 65.540 63.100 -0.076 0.000 0.880 331 P CB -0.063 31.638 31.700 0.002 0.000 0.791 332 E N -1.197 119.003 120.200 0.000 0.000 2.152 332 E HA -0.131 4.326 4.350 0.178 0.000 0.192 332 E C 1.886 178.475 176.600 -0.017 0.000 0.983 332 E CA 0.414 56.817 56.400 0.005 0.000 0.818 332 E CB -0.662 29.042 29.700 0.008 0.000 0.758 332 E HN 0.093 nan 8.360 nan 0.000 0.467 333 L N 1.321 122.535 121.223 -0.015 0.000 1.989 333 L HA -0.178 4.268 4.340 0.178 0.000 0.211 333 L C 2.016 178.928 176.870 0.070 0.000 1.071 333 L CA 1.644 56.485 54.840 0.002 0.000 0.749 333 L CB -0.438 41.684 42.059 0.105 0.000 0.890 333 L HN 0.100 nan 8.230 nan 0.000 0.431 334 I N -0.814 119.788 120.570 0.053 0.000 2.194 334 I HA -0.353 3.924 4.170 0.178 0.000 0.246 334 I C 2.260 178.397 176.117 0.032 0.000 1.093 334 I CA 1.890 63.254 61.300 0.106 0.000 1.355 334 I CB -0.703 37.264 38.000 -0.054 0.000 1.046 334 I HN 0.316 nan 8.210 nan 0.000 0.413 335 T N 0.082 114.645 114.554 0.015 0.000 2.708 335 T HA -0.222 4.235 4.350 0.178 0.000 0.266 335 T C 1.918 176.640 174.700 0.036 0.000 1.037 335 T CA 1.598 63.741 62.100 0.071 0.000 1.146 335 T CB -0.170 68.789 68.868 0.152 0.000 0.865 335 T HN 0.136 nan 8.240 nan 0.000 0.435 336 K N 1.230 121.625 120.400 -0.008 0.000 2.057 336 K HA 0.056 4.482 4.320 0.178 0.000 0.207 336 K C 2.047 178.609 176.600 -0.064 0.000 1.049 336 K CA 1.231 57.489 56.287 -0.048 0.000 0.931 336 K CB -0.731 31.702 32.500 -0.112 0.000 0.714 336 K HN 0.303 nan 8.250 nan 0.000 0.440 337 L N 0.190 121.373 121.223 -0.067 0.000 2.083 337 L HA -0.148 4.298 4.340 0.178 0.000 0.209 337 L C 2.343 179.093 176.870 -0.200 0.000 1.083 337 L CA 1.209 55.964 54.840 -0.141 0.000 0.752 337 L CB -0.366 41.586 42.059 -0.177 0.000 0.899 337 L HN 0.196 nan 8.230 nan 0.000 0.433 338 I N -0.661 119.817 120.570 -0.153 0.000 2.226 338 I HA -0.236 4.041 4.170 0.178 0.000 0.245 338 I C 2.588 178.669 176.117 -0.061 0.000 1.100 338 I CA 1.038 62.254 61.300 -0.140 0.000 1.374 338 I CB -0.332 37.593 38.000 -0.126 0.000 1.057 338 I HN 0.278 nan 8.210 nan 0.000 0.413 339 E N 0.899 121.091 120.200 -0.013 0.000 2.085 339 E HA -0.203 4.253 4.350 0.178 0.000 0.194 339 E C 2.354 178.937 176.600 -0.028 0.000 0.994 339 E CA 1.276 57.678 56.400 0.004 0.000 0.801 339 E CB -0.362 29.347 29.700 0.013 0.000 0.743 339 E HN 0.507 nan 8.360 nan 0.000 0.453 340 L N 0.622 121.811 121.223 -0.056 0.000 2.046 340 L HA -0.151 4.295 4.340 0.178 0.000 0.208 340 L C 2.638 179.453 176.870 -0.091 0.000 1.077 340 L CA 1.101 55.906 54.840 -0.060 0.000 0.747 340 L CB -0.589 41.434 42.059 -0.059 0.000 0.896 340 L HN 0.058 nan 8.230 nan 0.000 0.432 341 A N 0.222 122.956 122.820 -0.142 0.000 1.892 341 A HA -0.298 4.129 4.320 0.178 0.000 0.218 341 A C 2.401 179.914 177.584 -0.119 0.000 1.188 341 A CA 2.279 54.202 52.037 -0.190 0.000 0.631 341 A CB -0.510 18.337 19.000 -0.255 0.000 0.822 341 A HN 0.358 nan 8.150 nan 0.000 0.447 342 K N -0.342 120.019 120.400 -0.064 0.000 2.057 342 K HA -0.176 4.250 4.320 0.178 0.000 0.206 342 K C 1.948 178.558 176.600 0.016 0.000 1.050 342 K CA 1.631 57.918 56.287 0.000 0.000 0.935 342 K CB -0.187 32.325 32.500 0.019 0.000 0.715 342 K HN 0.623 nan 8.250 nan 0.000 0.439 343 E N 0.068 120.264 120.200 -0.007 0.000 2.058 343 E HA -0.240 4.216 4.350 0.178 0.000 0.194 343 E C 2.154 178.742 176.600 -0.021 0.000 0.997 343 E CA 1.421 57.818 56.400 -0.006 0.000 0.801 343 E CB -0.080 29.618 29.700 -0.003 0.000 0.746 343 E HN 0.259 nan 8.360 nan 0.000 0.450 344 R N 0.190 120.664 120.500 -0.043 0.000 2.092 344 R HA -0.173 4.274 4.340 0.178 0.000 0.231 344 R C 2.425 178.693 176.300 -0.054 0.000 1.119 344 R CA 1.466 57.527 56.100 -0.065 0.000 0.970 344 R CB -0.231 30.002 30.300 -0.112 0.000 0.864 344 R HN 0.319 nan 8.270 nan 0.000 0.440 345 H N 0.263 119.251 119.070 -0.137 0.000 2.389 345 H HA -0.076 4.585 4.556 0.176 0.000 0.299 345 H C 1.700 176.989 175.328 -0.064 0.000 1.081 345 H CA 1.875 57.854 56.048 -0.114 0.000 1.345 345 H CB 0.259 29.952 29.762 -0.114 0.000 1.393 345 H HN 0.408 nan 8.280 nan 0.000 0.520 346 Q N 0.173 119.931 119.800 -0.070 0.000 2.050 346 Q HA -0.139 4.308 4.340 0.178 0.000 0.202 346 Q C 1.878 177.816 176.000 -0.105 0.000 0.980 346 Q CA 1.574 57.323 55.803 -0.089 0.000 0.840 346 Q CB 0.104 28.832 28.738 -0.016 0.000 0.898 346 Q HN 0.507 nan 8.270 nan 0.000 0.424 347 D N 0.375 120.728 120.400 -0.078 0.000 2.218 347 D HA -0.146 4.600 4.640 0.178 0.000 0.204 347 D C 1.580 177.824 176.300 -0.094 0.000 0.976 347 D CA 0.988 54.947 54.000 -0.068 0.000 0.853 347 D CB -0.060 40.710 40.800 -0.050 0.000 0.939 347 D HN 0.201 nan 8.370 nan 0.000 0.481 348 K N 0.610 120.924 120.400 -0.144 0.000 2.062 348 K HA -0.113 4.314 4.320 0.178 0.000 0.205 348 K C 2.022 178.505 176.600 -0.195 0.000 1.051 348 K CA 0.844 57.035 56.287 -0.159 0.000 0.941 348 K CB 0.157 32.556 32.500 -0.168 0.000 0.719 348 K HN 0.046 nan 8.250 nan 0.000 0.440 349 Q N 0.494 120.135 119.800 -0.264 0.000 2.046 349 Q HA -0.141 4.306 4.340 0.178 0.000 0.200 349 Q C 2.071 178.004 176.000 -0.112 0.000 0.975 349 Q CA 1.479 57.149 55.803 -0.222 0.000 0.836 349 Q CB -0.009 28.592 28.738 -0.228 0.000 0.896 349 Q HN 0.198 nan 8.270 nan 0.000 0.428 350 K N 0.830 121.192 120.400 -0.065 0.000 2.113 350 K HA -0.175 4.252 4.320 0.178 0.000 0.208 350 K C 0.644 177.261 176.600 0.029 0.000 1.047 350 K CA 1.579 57.870 56.287 0.007 0.000 0.928 350 K CB -0.035 32.461 32.500 -0.006 0.000 0.716 350 K HN 0.284 nan 8.250 nan 0.000 0.446 351 N N 0.000 118.684 118.700 -0.027 0.000 2.235 351 N HA 0.007 4.853 4.740 0.178 0.000 0.209 351 N C 0.867 176.337 175.510 -0.067 0.000 1.122 351 N CA -0.192 52.847 53.050 -0.019 0.000 0.845 351 N CB 0.483 38.953 38.487 -0.029 0.000 1.004 351 N HN 0.100 nan 8.380 nan 0.000 0.499 352 K N 0.417 120.712 120.400 -0.174 0.000 2.362 352 K HA -0.061 4.365 4.320 0.178 0.000 0.200 352 K C -0.349 176.004 176.600 -0.412 0.000 1.046 352 K CA 0.980 57.056 56.287 -0.351 0.000 0.952 352 K CB 0.184 32.353 32.500 -0.552 0.000 0.753 352 K HN 0.191 nan 8.250 nan 0.000 0.466 353 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 353 Y HA 0.000 4.657 4.550 0.178 0.000 0.201 353 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 353 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758