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 3alx_1_C DATA FIRST_RESID 30 DATA SEQUENCE MNcPKIVQQL GSDVLLPLTH ERXXXXXXKS IHIVVTMAKS LENSVENKIV DATA SEQUENCE SLDPSEAGPP RYLKDRYRFY LEHLSLAIYE STKKDEGWYF MTLEKNISVQ DATA SEQUENCE RFcLHLKLYE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXcS GPTTIRGQFS NMSLSLLDLY LGRGYNVSSI VTMTSQGMYG DATA SEQUENCE GTYLVEKPNL XXXXXXXXQL SMYRVFEVGV IRNPGLGAPV FHMTNYLEQP DATA SEQUENCE VSNDLSNcMV ALGELKLAAL cHGEDSITIP YXXSGKGVSF QLVKLGVWKS DATA SEQUENCE PTDMQSWVPL STDDPVIDRL YLSSHRGVIA DNQAKWAVPT TRTDDKLRME DATA SEQUENCE TcFQQAcKGK IQALcENPEW APLKDNRIPS YGVLSVDLSL TVELKIKIAS DATA SEQUENCE GFGPLITHGS GMDLYKSNHN NVYWLTIPPM KNLALGVINT LEWIPRFKVS DATA SEQUENCE PYRFTVPIKE AGGDcHAPTY LPAEVDGDVK LSSNLVILPG QDLQYVLATY DATA SEQUENCE DTSRVEHAVV YYVYSPSRSF SYFYPFRLPI KGVPIELQVE cFTWDQKLWc DATA SEQUENCE RHFCVLADSE SGGHITHSGM VGMGVScT 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.401 176.300 0.169 0.000 1.140 30 M CA 0.000 55.386 55.300 0.143 0.000 0.988 30 M CB 0.000 32.657 32.600 0.095 0.000 1.302 31 N N -0.690 118.102 118.700 0.154 0.000 2.672 31 N HA -0.190 4.549 4.740 -0.001 0.000 0.247 31 N C -0.466 175.190 175.510 0.245 0.000 1.137 31 N CA 1.493 54.661 53.050 0.197 0.000 0.825 31 N CB -1.610 37.002 38.487 0.210 0.000 1.165 31 N HN 0.727 nan 8.380 nan 0.000 0.578 32 c N 0.466 119.215 118.600 0.248 0.000 2.679 32 c HA 0.470 5.040 4.570 -0.001 0.000 0.354 32 c C -2.507 171.745 174.090 0.270 0.000 1.067 32 c CA -1.832 54.675 56.329 0.295 0.000 1.317 32 c CB 0.707 43.446 42.510 0.382 0.000 1.843 32 c HN 0.382 nan 8.230 nan 0.000 0.459 33 P HA 0.131 nan 4.420 nan 0.000 0.261 33 P C -0.632 176.744 177.300 0.126 0.000 1.183 33 P CA 0.546 63.731 63.100 0.142 0.000 0.761 33 P CB 0.633 32.398 31.700 0.108 0.000 0.785 34 K N 3.218 123.662 120.400 0.074 0.000 2.090 34 K HA 0.723 5.043 4.320 -0.001 0.000 0.249 34 K C 0.133 176.707 176.600 -0.043 0.000 0.995 34 K CA -0.824 55.461 56.287 -0.002 0.000 0.914 34 K CB 0.794 33.280 32.500 -0.023 0.000 1.057 34 K HN 0.568 nan 8.250 nan 0.000 0.462 35 I N 0.150 120.660 120.570 -0.099 0.000 2.750 35 I HA 0.242 4.411 4.170 -0.001 0.000 0.284 35 I C -1.701 174.350 176.117 -0.110 0.000 1.498 35 I CA -0.862 60.386 61.300 -0.085 0.000 1.078 35 I CB 1.126 39.077 38.000 -0.082 0.000 1.423 35 I HN 0.372 nan 8.210 nan 0.000 0.423 36 V N 3.318 123.204 119.914 -0.047 0.000 2.581 36 V HA 0.759 4.878 4.120 -0.001 0.000 0.303 36 V C -0.699 175.424 176.094 0.050 0.000 1.041 36 V CA -0.238 62.059 62.300 -0.004 0.000 0.907 36 V CB 1.652 33.540 31.823 0.108 0.000 0.994 36 V HN 0.869 nan 8.190 nan 0.000 0.442 37 Q N 1.572 121.305 119.800 -0.112 0.000 2.552 37 Q HA 0.467 4.807 4.340 -0.001 0.000 0.289 37 Q C -0.751 174.781 176.000 -0.781 0.000 1.097 37 Q CA -0.572 55.104 55.803 -0.211 0.000 0.812 37 Q CB 2.093 30.713 28.738 -0.197 0.000 1.460 37 Q HN 0.923 nan 8.270 nan 0.000 0.452 38 Q N 0.967 120.334 119.800 -0.721 0.000 2.293 38 Q HA 0.217 4.556 4.340 -0.001 0.000 0.251 38 Q C 0.407 176.111 176.000 -0.493 0.000 0.930 38 Q CA -0.095 55.136 55.803 -0.954 0.000 0.893 38 Q CB 0.678 29.243 28.738 -0.290 0.000 1.215 38 Q HN 0.763 nan 8.270 nan 0.000 0.425 39 L N 2.200 123.178 121.223 -0.409 0.000 2.158 39 L HA -0.321 4.018 4.340 -0.001 0.000 0.249 39 L C 1.700 178.478 176.870 -0.152 0.000 1.097 39 L CA 1.690 56.400 54.840 -0.217 0.000 0.844 39 L CB -0.854 41.127 42.059 -0.129 0.000 0.940 39 L HN 0.988 nan 8.230 nan 0.000 0.436 40 G N -0.377 108.363 108.800 -0.100 0.000 2.780 40 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.205 40 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.205 40 G C 0.533 175.395 174.900 -0.064 0.000 1.158 40 G CA 0.265 45.325 45.100 -0.067 0.000 0.812 40 G HN 0.347 nan 8.290 nan 0.000 0.521 41 S N 0.086 115.727 115.700 -0.098 0.000 2.573 41 S HA 0.098 4.567 4.470 -0.001 0.000 0.277 41 S C 0.190 174.754 174.600 -0.061 0.000 1.346 41 S CA -0.179 57.973 58.200 -0.081 0.000 1.034 41 S CB 1.084 64.212 63.200 -0.120 0.000 0.879 41 S HN 0.170 nan 8.310 nan 0.000 0.528 42 D N 2.247 122.636 120.400 -0.018 0.000 3.057 42 D HA 0.181 4.820 4.640 -0.001 0.000 0.246 42 D C 0.210 176.465 176.300 -0.075 0.000 1.238 42 D CA -0.270 53.742 54.000 0.021 0.000 0.949 42 D CB -0.514 40.399 40.800 0.188 0.000 1.086 42 D HN 0.437 nan 8.370 nan 0.000 0.487 43 V N -0.385 119.451 119.914 -0.130 0.000 2.832 43 V HA -0.080 4.039 4.120 -0.001 0.000 0.299 43 V C -0.002 175.993 176.094 -0.164 0.000 1.201 43 V CA -0.215 61.994 62.300 -0.151 0.000 1.325 43 V CB 0.334 32.045 31.823 -0.187 0.000 0.871 43 V HN 0.136 nan 8.190 nan 0.000 0.509 44 L N 6.322 127.472 121.223 -0.123 0.000 2.427 44 L HA 0.599 4.939 4.340 -0.001 0.000 0.264 44 L C -0.478 176.338 176.870 -0.090 0.000 0.989 44 L CA -0.494 54.286 54.840 -0.099 0.000 0.865 44 L CB 1.117 43.127 42.059 -0.082 0.000 1.209 44 L HN 0.789 nan 8.230 nan 0.000 0.430 45 L N 7.354 128.523 121.223 -0.089 0.000 2.319 45 L HA 0.478 4.818 4.340 -0.001 0.000 0.280 45 L C -1.846 175.009 176.870 -0.026 0.000 1.099 45 L CA -1.224 53.567 54.840 -0.081 0.000 0.828 45 L CB 1.007 42.985 42.059 -0.136 0.000 1.150 45 L HN 0.504 nan 8.230 nan 0.000 0.442 46 P HA 0.199 nan 4.420 nan 0.000 0.227 46 P C 0.751 178.074 177.300 0.039 0.000 1.815 46 P CA -0.442 62.661 63.100 0.005 0.000 1.134 46 P CB 0.659 32.360 31.700 0.002 0.000 1.795 47 L N 0.397 121.644 121.223 0.039 0.000 2.197 47 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 47 L C 1.603 178.489 176.870 0.027 0.000 1.095 47 L CA 1.667 56.547 54.840 0.067 0.000 0.764 47 L CB -0.711 41.392 42.059 0.074 0.000 0.897 47 L HN 0.359 nan 8.230 nan 0.000 0.436 48 T N -1.499 113.022 114.554 -0.055 0.000 2.905 48 T HA 0.404 4.754 4.350 -0.001 0.000 0.283 48 T C -0.573 174.210 174.700 0.137 0.000 1.031 48 T CA -0.611 61.451 62.100 -0.063 0.000 1.002 48 T CB 1.150 69.828 68.868 -0.318 0.000 1.200 48 T HN 0.405 nan 8.240 nan 0.000 0.560 49 H N 0.563 119.661 119.070 0.046 0.000 3.080 49 H HA 0.570 5.125 4.556 -0.001 0.000 0.211 49 H C -0.491 174.870 175.328 0.055 0.000 1.359 49 H CA -0.542 55.532 56.048 0.044 0.000 1.322 49 H CB -0.205 29.589 29.762 0.053 0.000 2.164 49 H HN 0.665 nan 8.280 nan 0.000 0.526 50 E N 0.229 120.411 120.200 -0.031 0.000 3.685 50 E HA 0.217 4.566 4.350 -0.001 0.000 0.118 50 E C -0.114 176.486 176.600 0.001 0.000 1.688 50 E CA -0.886 55.502 56.400 -0.020 0.000 0.961 50 E CB 0.744 30.409 29.700 -0.058 0.000 1.872 50 E HN -0.006 nan 8.360 nan 0.000 0.751 59 S N -0.779 114.940 115.700 0.031 0.000 4.311 59 S HA 0.584 5.053 4.470 -0.001 0.000 0.200 59 S C 0.935 175.551 174.600 0.026 0.000 1.007 59 S CA 0.113 58.331 58.200 0.029 0.000 1.754 59 S CB 0.055 63.279 63.200 0.040 0.000 0.728 59 S HN 0.731 nan 8.310 nan 0.000 0.760 60 I N -2.691 117.901 120.570 0.038 0.000 4.967 60 I HA 0.483 4.653 4.170 -0.001 0.000 0.361 60 I C -0.112 176.062 176.117 0.095 0.000 1.230 60 I CA -0.351 60.976 61.300 0.045 0.000 1.420 60 I CB 0.594 38.615 38.000 0.035 0.000 1.716 60 I HN 0.567 nan 8.210 nan 0.000 0.578 61 H N 1.962 121.012 119.070 -0.034 0.000 3.086 61 H HA 0.636 5.191 4.556 -0.001 0.000 0.353 61 H C -2.023 173.279 175.328 -0.044 0.000 1.134 61 H CA -0.367 55.651 56.048 -0.049 0.000 1.248 61 H CB 3.038 32.769 29.762 -0.053 0.000 1.878 61 H HN 0.096 nan 8.280 nan 0.000 0.527 62 I N 4.400 124.771 120.570 -0.332 0.000 2.545 62 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 62 I C -0.635 175.336 176.117 -0.242 0.000 1.040 62 I CA -0.976 60.202 61.300 -0.203 0.000 1.068 62 I CB 2.323 40.133 38.000 -0.316 0.000 1.251 62 I HN 0.160 nan 8.210 nan 0.000 0.424 63 V N 6.126 126.033 119.914 -0.011 0.000 2.668 63 V HA 0.368 4.487 4.120 -0.001 0.000 0.304 63 V C -0.582 175.573 176.094 0.101 0.000 1.071 63 V CA -0.666 61.657 62.300 0.038 0.000 0.894 63 V CB 2.351 34.324 31.823 0.251 0.000 1.008 63 V HN 0.394 nan 8.190 nan 0.000 0.425 64 V N 3.955 123.871 119.914 0.003 0.000 2.304 64 V HA 0.415 4.534 4.120 -0.001 0.000 0.278 64 V C 0.534 176.688 176.094 0.100 0.000 1.018 64 V CA -0.343 62.023 62.300 0.109 0.000 0.814 64 V CB 1.476 33.346 31.823 0.079 0.000 1.021 64 V HN 1.026 nan 8.190 nan 0.000 0.440 65 T N 3.122 117.820 114.554 0.241 0.000 2.770 65 T HA 0.665 5.014 4.350 -0.001 0.000 0.281 65 T C -0.214 174.568 174.700 0.138 0.000 0.981 65 T CA -0.644 61.569 62.100 0.188 0.000 0.955 65 T CB 1.495 70.550 68.868 0.312 0.000 1.060 65 T HN 0.433 nan 8.240 nan 0.000 0.531 66 M N 1.030 120.666 119.600 0.059 0.000 2.284 66 M HA 0.566 5.045 4.480 -0.001 0.000 0.281 66 M C -2.202 174.137 176.300 0.065 0.000 1.083 66 M CA -0.670 54.550 55.300 -0.132 0.000 0.965 66 M CB 1.679 34.015 32.600 -0.440 0.000 1.717 66 M HN 0.956 nan 8.290 nan 0.000 0.479 67 A N 4.812 127.760 122.820 0.213 0.000 2.385 67 A HA 0.570 4.889 4.320 -0.001 0.000 0.290 67 A C 0.409 178.207 177.584 0.356 0.000 1.094 67 A CA -0.549 51.671 52.037 0.306 0.000 0.729 67 A CB 1.361 20.629 19.000 0.446 0.000 1.194 67 A HN 0.871 nan 8.150 nan 0.000 0.442 68 K N 0.809 121.351 120.400 0.237 0.000 1.978 68 K HA -0.063 4.257 4.320 -0.001 0.000 0.214 68 K C 1.141 177.951 176.600 0.349 0.000 1.049 68 K CA 1.768 58.184 56.287 0.215 0.000 0.939 68 K CB -0.185 32.401 32.500 0.144 0.000 0.721 68 K HN 0.658 nan 8.250 nan 0.000 0.441 69 S N -0.620 115.299 115.700 0.366 0.000 2.593 69 S HA 0.346 4.815 4.470 -0.001 0.000 0.297 69 S C 0.787 175.587 174.600 0.333 0.000 1.112 69 S CA -0.662 57.813 58.200 0.458 0.000 1.043 69 S CB 1.267 64.600 63.200 0.221 0.000 1.054 69 S HN 0.208 nan 8.310 nan 0.000 0.516 70 L N 2.298 123.558 121.223 0.062 0.000 2.513 70 L HA 0.272 4.611 4.340 -0.001 0.000 0.222 70 L C 1.914 178.717 176.870 -0.112 0.000 1.096 70 L CA 0.280 54.938 54.840 -0.304 0.000 0.857 70 L CB -0.065 41.416 42.059 -0.963 0.000 1.026 70 L HN 0.675 nan 8.230 nan 0.000 0.469 71 E N -0.062 120.121 120.200 -0.028 0.000 2.076 71 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 71 E C 0.627 177.198 176.600 -0.049 0.000 0.979 71 E CA 0.640 57.026 56.400 -0.022 0.000 0.807 71 E CB 0.156 29.850 29.700 -0.010 0.000 0.761 71 E HN 0.260 nan 8.360 nan 0.000 0.454 72 N N 1.472 120.156 118.700 -0.026 0.000 2.990 72 N HA 0.130 4.869 4.740 -0.001 0.000 0.288 72 N C -1.016 174.533 175.510 0.065 0.000 1.624 72 N CA 0.036 53.063 53.050 -0.037 0.000 0.961 72 N CB 0.703 39.147 38.487 -0.073 0.000 1.259 72 N HN -0.120 nan 8.380 nan 0.000 0.489 73 S N -0.586 115.128 115.700 0.024 0.000 2.614 73 S HA 0.339 4.809 4.470 -0.001 0.000 0.265 73 S C 1.350 175.904 174.600 -0.076 0.000 1.303 73 S CA -0.333 57.843 58.200 -0.038 0.000 1.000 73 S CB 1.976 65.054 63.200 -0.203 0.000 0.935 73 S HN 0.213 nan 8.310 nan 0.000 0.551 74 V N -0.439 119.447 119.914 -0.046 0.000 3.523 74 V HA 0.175 4.295 4.120 -0.001 0.000 0.273 74 V C -0.097 175.972 176.094 -0.042 0.000 1.675 74 V CA -0.253 62.004 62.300 -0.072 0.000 1.079 74 V CB -0.499 31.306 31.823 -0.029 0.000 0.901 74 V HN 0.967 nan 8.190 nan 0.000 0.406 75 E N 2.931 123.167 120.200 0.060 0.000 2.131 75 E HA -0.207 4.143 4.350 -0.001 0.000 0.166 75 E C -0.189 176.380 176.600 -0.051 0.000 1.514 75 E CA 0.222 56.669 56.400 0.078 0.000 0.646 75 E CB -0.621 29.161 29.700 0.137 0.000 1.051 75 E HN 0.651 nan 8.360 nan 0.000 0.315 76 N N 1.951 120.618 118.700 -0.056 0.000 2.530 76 N HA 0.065 4.805 4.740 -0.001 0.000 0.273 76 N C 0.332 175.771 175.510 -0.118 0.000 1.173 76 N CA 0.007 52.992 53.050 -0.107 0.000 0.967 76 N CB 0.931 39.360 38.487 -0.096 0.000 1.109 76 N HN 0.234 nan 8.380 nan 0.000 0.453 77 K N 1.731 122.045 120.400 -0.143 0.000 2.326 77 K HA 0.133 4.452 4.320 -0.001 0.000 0.275 77 K C 0.660 177.154 176.600 -0.177 0.000 1.018 77 K CA -0.236 55.962 56.287 -0.148 0.000 0.962 77 K CB 0.524 32.931 32.500 -0.155 0.000 0.953 77 K HN 0.411 nan 8.250 nan 0.000 0.475 78 I N 3.035 123.481 120.570 -0.207 0.000 3.445 78 I HA 0.101 4.270 4.170 -0.001 0.000 0.288 78 I C 0.162 176.159 176.117 -0.201 0.000 1.198 78 I CA 0.428 61.539 61.300 -0.316 0.000 1.417 78 I CB 0.609 38.346 38.000 -0.439 0.000 1.205 78 I HN 0.470 nan 8.210 nan 0.000 0.448 79 V N -0.214 119.571 119.914 -0.215 0.000 3.023 79 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 79 V C -1.465 174.431 176.094 -0.330 0.000 1.324 79 V CA -0.271 61.837 62.300 -0.320 0.000 0.979 79 V CB 2.375 33.920 31.823 -0.462 0.000 1.093 79 V HN 0.140 nan 8.190 nan 0.000 0.434 80 S N 7.050 122.542 115.700 -0.345 0.000 2.596 80 S HA 0.777 5.247 4.470 -0.001 0.000 0.318 80 S C -1.118 173.237 174.600 -0.408 0.000 1.097 80 S CA -0.497 57.512 58.200 -0.319 0.000 1.080 80 S CB 1.289 64.380 63.200 -0.182 0.000 0.991 80 S HN 0.796 nan 8.310 nan 0.000 0.471 81 L N 3.288 124.197 121.223 -0.524 0.000 2.409 81 L HA 0.704 5.043 4.340 -0.001 0.000 0.262 81 L C -1.881 174.710 176.870 -0.465 0.000 0.992 81 L CA -0.508 54.066 54.840 -0.444 0.000 0.817 81 L CB 2.278 44.074 42.059 -0.439 0.000 1.350 81 L HN 0.666 nan 8.230 nan 0.000 0.411 82 D N 5.408 125.640 120.400 -0.281 0.000 2.505 82 D HA 0.455 5.094 4.640 -0.001 0.000 0.250 82 D C -1.960 174.283 176.300 -0.095 0.000 1.164 82 D CA -1.816 52.073 54.000 -0.185 0.000 0.870 82 D CB 2.195 42.931 40.800 -0.107 0.000 1.160 82 D HN 0.342 nan 8.370 nan 0.000 0.549 83 P HA -0.056 nan 4.420 nan 0.000 0.250 83 P C 0.072 177.364 177.300 -0.012 0.000 1.239 83 P CA 0.184 63.271 63.100 -0.022 0.000 0.756 83 P CB -0.039 31.660 31.700 -0.002 0.000 1.013 84 S N 0.473 116.162 115.700 -0.019 0.000 2.409 84 S HA 0.173 4.643 4.470 -0.001 0.000 0.308 84 S C 0.825 175.419 174.600 -0.011 0.000 1.080 84 S CA -0.402 57.792 58.200 -0.009 0.000 1.081 84 S CB -0.378 62.818 63.200 -0.007 0.000 1.009 84 S HN 0.017 nan 8.310 nan 0.000 0.502 85 E N 3.818 124.015 120.200 -0.005 0.000 3.296 85 E HA -0.418 3.931 4.350 -0.001 0.000 0.422 85 E C 0.817 177.413 176.600 -0.007 0.000 1.557 85 E CA 2.116 58.515 56.400 -0.003 0.000 1.302 85 E CB -1.624 28.075 29.700 -0.002 0.000 1.497 85 E HN 2.002 nan 8.360 nan 0.000 0.467 86 A N -1.349 121.466 122.820 -0.010 0.000 5.821 86 A HA 0.013 4.333 4.320 -0.001 0.000 0.282 86 A C 1.155 178.737 177.584 -0.005 0.000 2.032 86 A CA 2.959 54.987 52.037 -0.014 0.000 0.715 86 A CB -1.871 17.109 19.000 -0.032 0.000 1.178 86 A HN 1.942 nan 8.150 nan 0.000 0.370 87 G N -2.634 106.164 108.800 -0.004 0.000 2.637 87 G HA2 0.591 4.551 3.960 -0.001 0.000 0.112 87 G HA3 0.591 4.551 3.960 -0.001 0.000 0.112 87 G C -3.004 171.909 174.900 0.021 0.000 1.181 87 G CA 0.380 45.486 45.100 0.011 0.000 1.150 87 G HN 1.411 nan 8.290 nan 0.000 0.561 88 P HA 0.262 nan 4.420 nan 0.000 0.264 88 P C -2.329 175.017 177.300 0.076 0.000 1.229 88 P CA -0.448 62.708 63.100 0.093 0.000 0.780 88 P CB 0.331 32.092 31.700 0.100 0.000 0.808 89 P HA 0.006 nan 4.420 nan 0.000 0.267 89 P C -0.057 177.100 177.300 -0.238 0.000 1.201 89 P CA 0.104 63.090 63.100 -0.189 0.000 0.775 89 P CB 0.739 32.222 31.700 -0.361 0.000 0.854 90 R N 1.667 122.021 120.500 -0.244 0.000 2.421 90 R HA 0.168 4.507 4.340 -0.001 0.000 0.305 90 R C -0.490 175.656 176.300 -0.256 0.000 1.039 90 R CA 0.368 56.375 56.100 -0.154 0.000 1.003 90 R CB -0.403 29.819 30.300 -0.130 0.000 0.959 90 R HN 0.481 nan 8.270 nan 0.000 0.427 91 Y N 2.877 123.164 120.300 -0.022 0.000 2.328 91 Y HA 0.171 4.720 4.550 -0.001 0.000 0.333 91 Y C 0.494 176.390 175.900 -0.007 0.000 0.958 91 Y CA -0.754 57.342 58.100 -0.008 0.000 1.167 91 Y CB 1.409 39.893 38.460 0.040 0.000 1.151 91 Y HN 0.429 nan 8.280 nan 0.000 0.470 92 L N 2.921 124.201 121.223 0.095 0.000 2.612 92 L HA 0.068 4.407 4.340 -0.001 0.000 0.230 92 L C 1.168 178.093 176.870 0.092 0.000 1.140 92 L CA -0.072 54.797 54.840 0.048 0.000 0.896 92 L CB -1.233 40.811 42.059 -0.026 0.000 1.065 92 L HN 0.502 nan 8.230 nan 0.000 0.447 93 K N -0.432 120.085 120.400 0.195 0.000 2.191 93 K HA -0.081 4.239 4.320 -0.001 0.000 0.248 93 K C 0.168 176.916 176.600 0.247 0.000 1.091 93 K CA 1.299 57.764 56.287 0.297 0.000 0.767 93 K CB 0.181 32.904 32.500 0.371 0.000 1.060 93 K HN 0.034 nan 8.250 nan 0.000 0.532 94 D N -2.126 118.447 120.400 0.288 0.000 1.810 94 D HA 0.011 4.650 4.640 -0.001 0.000 0.468 94 D C 0.156 176.515 176.300 0.097 0.000 1.071 94 D CA 0.358 54.453 54.000 0.157 0.000 1.103 94 D CB 0.282 41.177 40.800 0.158 0.000 1.846 94 D HN 0.653 nan 8.370 nan 0.000 0.522 95 R N -0.050 120.491 120.500 0.068 0.000 2.559 95 R HA 0.292 4.632 4.340 -0.001 0.000 0.448 95 R C -0.813 175.407 176.300 -0.134 0.000 0.953 95 R CA -0.411 55.691 56.100 0.003 0.000 1.086 95 R CB -0.473 29.791 30.300 -0.060 0.000 1.491 95 R HN -0.072 nan 8.270 nan 0.000 0.597 96 Y N 1.091 121.423 120.300 0.055 0.000 2.453 96 Y HA 0.637 5.187 4.550 -0.001 0.000 0.326 96 Y C 0.188 176.055 175.900 -0.056 0.000 1.186 96 Y CA -1.005 57.118 58.100 0.038 0.000 1.200 96 Y CB 1.414 39.986 38.460 0.186 0.000 1.247 96 Y HN 0.021 nan 8.280 nan 0.000 0.482 97 R N 1.880 122.508 120.500 0.214 0.000 2.658 97 R HA 0.304 4.644 4.340 -0.001 0.000 0.287 97 R C -2.376 174.047 176.300 0.204 0.000 1.209 97 R CA -0.724 55.434 56.100 0.097 0.000 1.046 97 R CB 0.003 30.368 30.300 0.109 0.000 1.247 97 R HN 0.544 nan 8.270 nan 0.000 0.405 98 F N 4.118 124.200 119.950 0.221 0.000 2.379 98 F HA 0.505 5.031 4.527 -0.001 0.000 0.332 98 F C -0.906 174.728 175.800 -0.276 0.000 1.096 98 F CA -0.220 57.811 58.000 0.051 0.000 1.105 98 F CB 0.891 39.911 39.000 0.034 0.000 1.189 98 F HN 0.576 nan 8.300 nan 0.000 0.515 99 Y N 7.230 127.020 120.300 -0.850 0.000 2.805 99 Y HA 0.227 4.776 4.550 -0.001 0.000 0.339 99 Y C 0.655 176.119 175.900 -0.727 0.000 1.012 99 Y CA -0.676 57.060 58.100 -0.607 0.000 1.262 99 Y CB 1.058 39.198 38.460 -0.534 0.000 1.100 99 Y HN 0.624 nan 8.280 nan 0.000 0.559 100 L N 1.769 122.884 121.223 -0.181 0.000 1.991 100 L HA -0.340 4.000 4.340 -0.001 0.000 0.221 100 L C 2.208 179.016 176.870 -0.105 0.000 1.079 100 L CA 2.196 57.067 54.840 0.052 0.000 0.778 100 L CB -0.290 41.842 42.059 0.121 0.000 0.893 100 L HN 0.654 nan 8.230 nan 0.000 0.437 101 E N -0.036 120.070 120.200 -0.158 0.000 2.330 101 E HA -0.329 4.021 4.350 -0.001 0.000 0.239 101 E C 0.885 177.389 176.600 -0.160 0.000 1.097 101 E CA 2.522 58.797 56.400 -0.209 0.000 1.031 101 E CB -1.321 28.137 29.700 -0.403 0.000 0.885 101 E HN 0.866 nan 8.360 nan 0.000 0.479 102 H N -0.947 118.097 119.070 -0.044 0.000 2.750 102 H HA 0.417 4.972 4.556 -0.001 0.000 0.239 102 H C 0.105 175.361 175.328 -0.121 0.000 1.210 102 H CA -0.429 55.577 56.048 -0.071 0.000 0.936 102 H CB -0.532 29.184 29.762 -0.076 0.000 2.074 102 H HN -0.000 nan 8.280 nan 0.000 0.622 103 L N 2.378 123.492 121.223 -0.183 0.000 3.760 103 L HA -0.234 4.106 4.340 -0.001 0.000 0.604 103 L C -0.576 176.129 176.870 -0.276 0.000 1.108 103 L CA 1.090 55.780 54.840 -0.251 0.000 0.941 103 L CB -1.532 40.476 42.059 -0.086 0.000 1.244 103 L HN 0.624 nan 8.230 nan 0.000 0.789 104 S N 1.045 116.460 115.700 -0.475 0.000 2.546 104 S HA 0.799 5.268 4.470 -0.001 0.000 0.272 104 S C -0.783 173.735 174.600 -0.135 0.000 1.140 104 S CA -1.103 56.986 58.200 -0.185 0.000 0.920 104 S CB 2.750 65.929 63.200 -0.034 0.000 1.083 104 S HN 0.326 nan 8.310 nan 0.000 0.476 105 L N 2.465 123.723 121.223 0.059 0.000 2.295 105 L HA 0.882 5.221 4.340 -0.001 0.000 0.285 105 L C -0.225 176.722 176.870 0.129 0.000 1.035 105 L CA -0.367 54.600 54.840 0.212 0.000 0.806 105 L CB 1.210 43.485 42.059 0.360 0.000 1.214 105 L HN 1.032 nan 8.230 nan 0.000 0.426 106 A N 6.581 129.468 122.820 0.112 0.000 2.304 106 A HA 0.763 5.083 4.320 -0.001 0.000 0.323 106 A C -0.738 176.536 177.584 -0.517 0.000 1.195 106 A CA -0.461 51.457 52.037 -0.198 0.000 0.826 106 A CB 0.391 19.312 19.000 -0.132 0.000 1.184 106 A HN 0.701 nan 8.150 nan 0.000 0.496 107 I N 2.930 123.137 120.570 -0.606 0.000 2.411 107 I HA 0.271 4.440 4.170 -0.001 0.000 0.284 107 I C -1.336 174.426 176.117 -0.592 0.000 1.012 107 I CA -0.470 60.453 61.300 -0.628 0.000 1.119 107 I CB 1.246 39.025 38.000 -0.368 0.000 1.261 107 I HN 0.589 nan 8.210 nan 0.000 0.448 108 Y N 3.856 124.059 120.300 -0.162 0.000 2.313 108 Y HA 0.269 4.818 4.550 -0.001 0.000 0.332 108 Y C 0.545 176.380 175.900 -0.109 0.000 1.071 108 Y CA -1.242 56.793 58.100 -0.109 0.000 1.169 108 Y CB 0.487 38.895 38.460 -0.087 0.000 1.192 108 Y HN 0.537 nan 8.280 nan 0.000 0.487 109 E N 0.520 120.758 120.200 0.064 0.000 2.560 109 E HA -0.156 4.194 4.350 -0.001 0.000 0.158 109 E C -0.789 175.791 176.600 -0.034 0.000 1.709 109 E CA 0.403 56.807 56.400 0.007 0.000 0.653 109 E CB -0.973 28.738 29.700 0.018 0.000 1.090 109 E HN 0.589 nan 8.360 nan 0.000 0.355 110 S N 0.477 116.140 115.700 -0.062 0.000 2.562 110 S HA 0.592 5.061 4.470 -0.001 0.000 0.275 110 S C 0.505 175.072 174.600 -0.055 0.000 1.281 110 S CA -0.266 57.890 58.200 -0.073 0.000 1.045 110 S CB 1.882 65.021 63.200 -0.101 0.000 0.962 110 S HN 0.423 nan 8.310 nan 0.000 0.503 111 T N -0.660 113.873 114.554 -0.034 0.000 2.870 111 T HA 0.533 4.882 4.350 -0.001 0.000 0.277 111 T C 0.642 175.333 174.700 -0.016 0.000 1.000 111 T CA -0.912 61.175 62.100 -0.022 0.000 0.982 111 T CB 0.679 69.544 68.868 -0.004 0.000 1.249 111 T HN 0.367 nan 8.240 nan 0.000 0.589 112 K N 0.144 120.540 120.400 -0.007 0.000 2.442 112 K HA 0.113 4.433 4.320 -0.001 0.000 0.198 112 K C 1.974 178.588 176.600 0.022 0.000 1.044 112 K CA 1.026 57.312 56.287 -0.000 0.000 0.948 112 K CB -0.349 32.154 32.500 0.005 0.000 0.762 112 K HN 0.552 nan 8.250 nan 0.000 0.472 113 K N -0.106 120.314 120.400 0.033 0.000 2.103 113 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 113 K C 0.942 177.596 176.600 0.089 0.000 1.052 113 K CA 1.646 57.967 56.287 0.057 0.000 0.945 113 K CB -0.007 32.527 32.500 0.057 0.000 0.722 113 K HN 0.199 nan 8.250 nan 0.000 0.443 114 D N 1.113 121.567 120.400 0.090 0.000 2.378 114 D HA -0.057 4.582 4.640 -0.001 0.000 0.222 114 D C -0.151 176.272 176.300 0.206 0.000 0.980 114 D CA 0.652 54.753 54.000 0.169 0.000 0.907 114 D CB 0.069 40.926 40.800 0.096 0.000 0.899 114 D HN 0.224 nan 8.370 nan 0.000 0.527 115 E N 0.213 120.477 120.200 0.107 0.000 2.383 115 E HA 0.436 4.785 4.350 -0.001 0.000 0.264 115 E C 0.706 177.381 176.600 0.126 0.000 1.050 115 E CA -0.133 56.313 56.400 0.076 0.000 0.896 115 E CB 1.174 30.880 29.700 0.010 0.000 0.982 115 E HN 0.230 nan 8.360 nan 0.000 0.424 116 G N 1.782 110.642 108.800 0.101 0.000 2.334 116 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.249 116 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.249 116 G C -1.816 173.048 174.900 -0.060 0.000 1.327 116 G CA -0.944 44.142 45.100 -0.022 0.000 0.979 116 G HN 0.393 nan 8.290 nan 0.000 0.471 117 W N 0.235 121.635 121.300 0.167 0.000 2.520 117 W HA 0.684 5.344 4.660 -0.001 0.000 0.323 117 W C -1.286 175.139 176.519 -0.157 0.000 1.062 117 W CA -0.494 56.828 57.345 -0.038 0.000 1.215 117 W CB 1.641 30.979 29.460 -0.203 0.000 1.340 117 W HN 0.351 nan 8.180 nan 0.000 0.516 118 Y N 2.710 122.849 120.300 -0.267 0.000 2.326 118 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 118 Y C -0.680 175.102 175.900 -0.195 0.000 0.962 118 Y CA -1.479 56.557 58.100 -0.107 0.000 1.167 118 Y CB 0.786 39.272 38.460 0.044 0.000 1.148 118 Y HN 0.079 nan 8.280 nan 0.000 0.463 119 F N 3.945 124.105 119.950 0.349 0.000 2.382 119 F HA 0.451 4.977 4.527 -0.001 0.000 0.361 119 F C 0.174 176.162 175.800 0.313 0.000 1.109 119 F CA -0.925 57.272 58.000 0.329 0.000 1.031 119 F CB 1.229 40.398 39.000 0.282 0.000 1.234 119 F HN 0.359 nan 8.300 nan 0.000 0.445 120 M N 3.480 123.381 119.600 0.501 0.000 2.211 120 M HA 0.473 4.952 4.480 -0.001 0.000 0.356 120 M C -0.889 175.690 176.300 0.464 0.000 1.216 120 M CA 0.392 55.935 55.300 0.405 0.000 1.134 120 M CB 0.745 33.525 32.600 0.301 0.000 1.564 120 M HN 0.640 nan 8.290 nan 0.000 0.463 121 T N 6.540 121.287 114.554 0.322 0.000 2.881 121 T HA 0.483 4.832 4.350 -0.001 0.000 0.291 121 T C -0.638 174.179 174.700 0.196 0.000 0.990 121 T CA -0.632 61.599 62.100 0.217 0.000 0.976 121 T CB 0.866 69.776 68.868 0.071 0.000 0.970 121 T HN 0.624 nan 8.240 nan 0.000 0.438 122 L N 3.339 124.682 121.223 0.200 0.000 2.264 122 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 122 L C 0.439 177.352 176.870 0.072 0.000 1.039 122 L CA -0.680 54.253 54.840 0.154 0.000 0.829 122 L CB 0.734 42.923 42.059 0.217 0.000 1.211 122 L HN 0.571 nan 8.230 nan 0.000 0.427 123 E N 4.127 124.371 120.200 0.072 0.000 2.194 123 E HA 0.326 4.675 4.350 -0.001 0.000 0.284 123 E C -0.661 175.941 176.600 0.004 0.000 1.035 123 E CA -0.388 56.013 56.400 0.001 0.000 0.836 123 E CB 1.609 31.296 29.700 -0.023 0.000 1.070 123 E HN 0.470 nan 8.360 nan 0.000 0.401 124 K N 1.625 122.012 120.400 -0.023 0.000 2.380 124 K HA 0.159 4.478 4.320 -0.001 0.000 0.243 124 K C 1.109 177.692 176.600 -0.028 0.000 1.071 124 K CA -0.645 55.634 56.287 -0.012 0.000 0.942 124 K CB 0.581 33.078 32.500 -0.005 0.000 1.324 124 K HN 0.414 nan 8.250 nan 0.000 0.517 125 N N 0.869 119.558 118.700 -0.018 0.000 2.139 125 N HA -0.294 4.445 4.740 -0.001 0.000 0.193 125 N C 0.895 176.390 175.510 -0.025 0.000 0.975 125 N CA 2.634 55.670 53.050 -0.023 0.000 0.893 125 N CB -0.639 37.841 38.487 -0.013 0.000 1.073 125 N HN 0.543 nan 8.380 nan 0.000 0.661 126 I N -4.685 115.892 120.570 0.011 0.000 3.336 126 I HA 0.526 4.696 4.170 -0.001 0.000 0.323 126 I C -0.729 175.470 176.117 0.137 0.000 1.520 126 I CA -0.876 60.474 61.300 0.083 0.000 0.959 126 I CB 0.562 38.639 38.000 0.128 0.000 1.463 126 I HN 0.415 nan 8.210 nan 0.000 0.571 127 S N -0.676 115.062 115.700 0.063 0.000 2.638 127 S HA 0.908 5.377 4.470 -0.001 0.000 0.274 127 S C -1.254 173.343 174.600 -0.005 0.000 1.157 127 S CA -0.735 57.510 58.200 0.075 0.000 0.826 127 S CB 2.386 65.586 63.200 -0.001 0.000 1.139 127 S HN 0.341 nan 8.310 nan 0.000 0.474 128 V N 0.403 120.304 119.914 -0.020 0.000 2.971 128 V HA 0.624 4.743 4.120 -0.001 0.000 0.309 128 V C -1.597 174.414 176.094 -0.137 0.000 1.130 128 V CA -0.420 61.820 62.300 -0.100 0.000 0.964 128 V CB 2.152 33.858 31.823 -0.194 0.000 1.029 128 V HN 1.065 nan 8.190 nan 0.000 0.427 129 Q N 3.655 123.379 119.800 -0.126 0.000 2.312 129 Q HA 0.676 5.015 4.340 -0.001 0.000 0.263 129 Q C -0.861 174.985 176.000 -0.256 0.000 0.995 129 Q CA -0.748 54.922 55.803 -0.222 0.000 0.853 129 Q CB 1.773 30.427 28.738 -0.140 0.000 1.300 129 Q HN 0.714 nan 8.270 nan 0.000 0.448 130 R N 3.164 123.402 120.500 -0.436 0.000 2.575 130 R HA 0.470 4.809 4.340 -0.001 0.000 0.293 130 R C -1.796 174.295 176.300 -0.348 0.000 0.983 130 R CA -0.373 55.575 56.100 -0.253 0.000 0.887 130 R CB 0.890 31.063 30.300 -0.212 0.000 1.184 130 R HN 0.402 nan 8.270 nan 0.000 0.445 131 F N 4.110 124.147 119.950 0.145 0.000 2.444 131 F HA 0.456 4.982 4.527 -0.001 0.000 0.342 131 F C 0.593 176.561 175.800 0.280 0.000 1.121 131 F CA -0.842 57.271 58.000 0.188 0.000 0.997 131 F CB 1.312 40.413 39.000 0.169 0.000 1.130 131 F HN 0.625 nan 8.300 nan 0.000 0.454 132 c N 3.580 122.429 118.600 0.416 0.000 2.380 132 c HA 0.959 5.529 4.570 -0.001 0.000 0.393 132 c C -0.742 173.478 174.090 0.218 0.000 1.284 132 c CA -0.957 55.532 56.329 0.266 0.000 2.033 132 c CB 1.464 44.174 42.510 0.334 0.000 2.165 132 c HN 0.922 nan 8.230 nan 0.000 0.540 133 L N 1.483 122.792 121.223 0.144 0.000 3.096 133 L HA 0.303 4.642 4.340 -0.001 0.000 0.242 133 L C -0.664 176.286 176.870 0.133 0.000 0.957 133 L CA 0.078 55.009 54.840 0.151 0.000 1.141 133 L CB 0.078 42.201 42.059 0.107 0.000 1.584 133 L HN 1.062 nan 8.230 nan 0.000 0.570 134 H N 4.659 123.729 119.070 0.000 0.000 2.944 134 H HA 0.410 4.965 4.556 -0.001 0.000 0.278 134 H C -0.740 174.432 175.328 -0.260 0.000 1.083 134 H CA -0.389 55.465 56.048 -0.322 0.000 1.479 134 H CB 0.911 30.458 29.762 -0.359 0.000 1.486 134 H HN 0.689 nan 8.280 nan 0.000 0.493 135 L N 5.529 126.664 121.223 -0.147 0.000 2.379 135 L HA 0.412 4.751 4.340 -0.001 0.000 0.269 135 L C -0.758 175.924 176.870 -0.312 0.000 1.084 135 L CA -0.492 54.194 54.840 -0.257 0.000 0.802 135 L CB 0.770 42.647 42.059 -0.305 0.000 1.175 135 L HN 0.625 nan 8.230 nan 0.000 0.448 136 K N 4.247 124.484 120.400 -0.272 0.000 2.542 136 K HA 0.507 4.827 4.320 -0.001 0.000 0.259 136 K C -1.973 174.530 176.600 -0.162 0.000 0.932 136 K CA -0.603 55.551 56.287 -0.221 0.000 0.820 136 K CB 1.941 34.279 32.500 -0.270 0.000 1.345 136 K HN 0.552 nan 8.250 nan 0.000 0.432 137 L N 3.946 125.078 121.223 -0.150 0.000 2.381 137 L HA 0.583 4.923 4.340 -0.001 0.000 0.268 137 L C -0.557 176.198 176.870 -0.191 0.000 0.997 137 L CA -1.106 53.580 54.840 -0.256 0.000 0.818 137 L CB 1.318 43.231 42.059 -0.244 0.000 1.310 137 L HN 0.638 nan 8.230 nan 0.000 0.416 138 Y N -0.622 119.647 120.300 -0.051 0.000 2.730 138 Y HA 0.775 5.325 4.550 -0.001 0.000 0.325 138 Y C -0.059 175.823 175.900 -0.030 0.000 1.132 138 Y CA -1.326 56.751 58.100 -0.038 0.000 1.206 138 Y CB 0.500 38.936 38.460 -0.039 0.000 1.390 138 Y HN 0.353 nan 8.280 nan 0.000 0.555 189 S N -0.400 115.369 115.700 0.115 0.000 2.527 189 S HA 0.461 4.930 4.470 -0.001 0.000 0.222 189 S C 0.607 175.304 174.600 0.163 0.000 0.985 189 S CA 2.229 60.498 58.200 0.115 0.000 0.921 189 S CB -0.393 62.861 63.200 0.089 0.000 0.772 189 S HN 1.750 nan 8.310 nan 0.000 0.529 190 G N 1.183 110.074 108.800 0.152 0.000 2.593 190 G HA2 0.223 4.182 3.960 -0.001 0.000 0.103 190 G HA3 0.223 4.182 3.960 -0.001 0.000 0.103 190 G C -3.032 171.907 174.900 0.064 0.000 1.103 190 G CA -0.424 44.800 45.100 0.206 0.000 1.109 190 G HN 0.229 nan 8.290 nan 0.000 0.516 191 P HA 0.307 nan 4.420 nan 0.000 0.266 191 P C -0.506 176.612 177.300 -0.303 0.000 1.195 191 P CA 0.752 63.624 63.100 -0.381 0.000 0.768 191 P CB 1.179 32.471 31.700 -0.681 0.000 0.838 192 T N 0.979 115.301 114.554 -0.387 0.000 2.797 192 T HA 0.399 4.749 4.350 -0.001 0.000 0.279 192 T C -0.465 173.998 174.700 -0.395 0.000 0.991 192 T CA -0.308 61.562 62.100 -0.384 0.000 0.979 192 T CB 0.286 68.838 68.868 -0.526 0.000 0.943 192 T HN 0.277 nan 8.240 nan 0.000 0.444 193 T N 5.179 119.533 114.554 -0.333 0.000 2.859 193 T HA 0.627 4.976 4.350 -0.001 0.000 0.281 193 T C -0.536 173.961 174.700 -0.338 0.000 1.005 193 T CA -0.428 61.497 62.100 -0.292 0.000 1.025 193 T CB 0.704 69.448 68.868 -0.207 0.000 0.977 193 T HN 0.533 nan 8.240 nan 0.000 0.458 194 I N 2.695 123.074 120.570 -0.317 0.000 2.495 194 I HA 0.355 4.524 4.170 -0.001 0.000 0.277 194 I C 0.381 176.349 176.117 -0.248 0.000 1.045 194 I CA -0.383 60.678 61.300 -0.399 0.000 1.135 194 I CB 1.020 38.691 38.000 -0.548 0.000 1.241 194 I HN 0.330 nan 8.210 nan 0.000 0.469 195 R N 2.738 123.070 120.500 -0.279 0.000 2.560 195 R HA 0.745 5.084 4.340 -0.001 0.000 0.270 195 R C 0.162 176.213 176.300 -0.415 0.000 1.074 195 R CA -0.415 55.554 56.100 -0.218 0.000 1.140 195 R CB 1.060 31.250 30.300 -0.184 0.000 1.073 195 R HN 0.739 nan 8.270 nan 0.000 0.527 196 G N 1.172 109.767 108.800 -0.342 0.000 2.452 196 G HA2 0.243 4.202 3.960 -0.001 0.000 0.324 196 G HA3 0.243 4.202 3.960 -0.001 0.000 0.324 196 G C -1.553 172.979 174.900 -0.613 0.000 1.214 196 G CA -0.336 44.365 45.100 -0.665 0.000 0.947 196 G HN 0.456 nan 8.290 nan 0.000 0.478 197 Q N 1.609 120.881 119.800 -0.880 0.000 2.325 197 Q HA 0.490 4.829 4.340 -0.001 0.000 0.270 197 Q C -1.443 174.076 176.000 -0.801 0.000 1.020 197 Q CA -0.564 54.884 55.803 -0.591 0.000 0.785 197 Q CB 1.418 29.950 28.738 -0.344 0.000 1.259 197 Q HN 0.406 nan 8.270 nan 0.000 0.452 198 F N 0.833 120.688 119.950 -0.158 0.000 2.425 198 F HA 0.601 5.127 4.527 -0.001 0.000 0.331 198 F C 0.525 176.347 175.800 0.037 0.000 1.085 198 F CA -0.452 57.493 58.000 -0.093 0.000 1.028 198 F CB 2.219 41.127 39.000 -0.153 0.000 1.177 198 F HN 0.354 nan 8.300 nan 0.000 0.487 199 S N 0.553 116.397 115.700 0.241 0.000 2.547 199 S HA 0.386 4.856 4.470 -0.001 0.000 0.270 199 S C -0.540 174.119 174.600 0.098 0.000 1.150 199 S CA -0.814 57.480 58.200 0.157 0.000 0.850 199 S CB 1.071 64.361 63.200 0.150 0.000 1.118 199 S HN 0.733 nan 8.310 nan 0.000 0.461 200 N N 1.748 120.467 118.700 0.033 0.000 2.118 200 N HA 0.142 4.882 4.740 -0.001 0.000 0.226 200 N C -0.328 175.151 175.510 -0.051 0.000 1.305 200 N CA -0.222 52.817 53.050 -0.018 0.000 0.890 200 N CB -0.181 38.298 38.487 -0.013 0.000 1.118 200 N HN 0.498 nan 8.380 nan 0.000 0.511 201 M N 1.643 121.216 119.600 -0.044 0.000 2.327 201 M HA 0.036 4.515 4.480 -0.001 0.000 0.353 201 M C 0.051 176.308 176.300 -0.071 0.000 1.539 201 M CA 0.781 56.049 55.300 -0.053 0.000 1.039 201 M CB 0.204 32.770 32.600 -0.056 0.000 1.967 201 M HN 0.129 nan 8.290 nan 0.000 0.459 202 S N 4.021 119.688 115.700 -0.056 0.000 2.562 202 S HA 0.478 4.948 4.470 -0.001 0.000 0.274 202 S C -0.612 173.983 174.600 -0.008 0.000 1.160 202 S CA -0.857 57.318 58.200 -0.043 0.000 0.933 202 S CB 0.994 64.135 63.200 -0.097 0.000 1.100 202 S HN 0.759 nan 8.310 nan 0.000 0.468 203 L N 3.292 124.550 121.223 0.059 0.000 3.073 203 L HA 0.406 4.745 4.340 -0.001 0.000 0.242 203 L C 0.460 177.391 176.870 0.102 0.000 1.317 203 L CA -0.212 54.691 54.840 0.104 0.000 1.081 203 L CB 0.525 42.722 42.059 0.232 0.000 1.456 203 L HN 0.561 nan 8.230 nan 0.000 0.525 204 S N -0.344 115.376 115.700 0.034 0.000 2.501 204 S HA 0.309 4.778 4.470 -0.001 0.000 0.301 204 S C 0.599 175.135 174.600 -0.106 0.000 1.096 204 S CA -0.637 57.582 58.200 0.032 0.000 1.063 204 S CB 1.966 65.193 63.200 0.045 0.000 1.042 204 S HN 0.258 nan 8.310 nan 0.000 0.494 205 L N 5.796 126.919 121.223 -0.167 0.000 2.046 205 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 205 L C 1.989 178.609 176.870 -0.416 0.000 1.077 205 L CA 1.648 56.265 54.840 -0.370 0.000 0.747 205 L CB -0.899 40.888 42.059 -0.452 0.000 0.896 205 L HN 0.891 nan 8.230 nan 0.000 0.432 206 L N -0.544 120.578 121.223 -0.167 0.000 1.944 206 L HA -0.318 4.021 4.340 -0.001 0.000 0.218 206 L C 2.133 178.908 176.870 -0.158 0.000 1.075 206 L CA 2.337 57.055 54.840 -0.204 0.000 0.767 206 L CB -0.655 41.176 42.059 -0.380 0.000 0.890 206 L HN 0.302 nan 8.230 nan 0.000 0.434 207 D N -0.124 120.191 120.400 -0.141 0.000 2.203 207 D HA -0.271 4.368 4.640 -0.001 0.000 0.199 207 D C 1.853 178.079 176.300 -0.124 0.000 0.997 207 D CA 1.314 55.236 54.000 -0.131 0.000 0.863 207 D CB -0.245 40.458 40.800 -0.161 0.000 0.928 207 D HN 0.230 nan 8.370 nan 0.000 0.458 208 L N -0.593 120.518 121.223 -0.187 0.000 2.046 208 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 208 L C 1.742 178.518 176.870 -0.157 0.000 1.077 208 L CA 1.605 56.321 54.840 -0.206 0.000 0.747 208 L CB -0.728 41.143 42.059 -0.313 0.000 0.896 208 L HN 0.210 nan 8.230 nan 0.000 0.432 209 Y N -0.872 119.331 120.300 -0.162 0.000 2.092 209 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 209 Y C 2.446 178.327 175.900 -0.032 0.000 1.126 209 Y CA 1.094 59.066 58.100 -0.213 0.000 1.111 209 Y CB -0.355 38.032 38.460 -0.121 0.000 0.987 209 Y HN 0.075 nan 8.280 nan 0.000 0.489 210 L N -0.094 121.225 121.223 0.160 0.000 2.010 210 L HA -0.324 4.016 4.340 -0.001 0.000 0.219 210 L C 2.707 179.605 176.870 0.046 0.000 1.077 210 L CA 1.589 56.479 54.840 0.084 0.000 0.773 210 L CB -1.509 40.548 42.059 -0.003 0.000 0.892 210 L HN 0.405 nan 8.230 nan 0.000 0.436 211 G N 0.084 108.884 108.800 -0.000 0.000 2.586 211 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 211 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 211 G C 1.462 176.391 174.900 0.048 0.000 1.216 211 G CA 0.652 45.746 45.100 -0.010 0.000 0.786 211 G HN 0.250 nan 8.290 nan 0.000 0.583 212 R N 1.215 121.773 120.500 0.096 0.000 2.357 212 R HA 0.067 4.406 4.340 -0.001 0.000 0.202 212 R C 1.507 177.969 176.300 0.271 0.000 1.047 212 R CA 0.435 56.644 56.100 0.182 0.000 1.034 212 R CB -1.180 29.255 30.300 0.225 0.000 0.875 212 R HN 0.642 nan 8.270 nan 0.000 0.473 213 G N 1.492 110.423 108.800 0.219 0.000 2.385 213 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.294 213 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.294 213 G C -0.733 174.309 174.900 0.236 0.000 1.070 213 G CA -0.133 45.075 45.100 0.180 0.000 1.172 213 G HN 0.248 nan 8.290 nan 0.000 0.516 214 Y N -0.268 120.065 120.300 0.056 0.000 2.419 214 Y HA 0.465 5.014 4.550 -0.001 0.000 0.328 214 Y C 0.957 176.870 175.900 0.020 0.000 1.162 214 Y CA -1.575 56.538 58.100 0.022 0.000 1.174 214 Y CB 1.111 39.556 38.460 -0.025 0.000 1.228 214 Y HN 0.298 nan 8.280 nan 0.000 0.473 215 N N 1.053 119.800 118.700 0.079 0.000 2.406 215 N HA 0.268 5.007 4.740 -0.001 0.000 0.274 215 N C -1.459 174.110 175.510 0.097 0.000 1.249 215 N CA 0.118 53.211 53.050 0.071 0.000 0.951 215 N CB 0.195 38.700 38.487 0.031 0.000 1.241 215 N HN 0.187 nan 8.380 nan 0.000 0.485 216 V N 1.487 121.467 119.914 0.111 0.000 2.487 216 V HA 0.629 4.748 4.120 -0.001 0.000 0.298 216 V C 0.026 176.169 176.094 0.081 0.000 1.028 216 V CA -0.680 61.695 62.300 0.125 0.000 0.860 216 V CB 1.284 33.192 31.823 0.142 0.000 0.991 216 V HN 0.722 nan 8.190 nan 0.000 0.427 217 S N 1.982 117.722 115.700 0.068 0.000 2.806 217 S HA 0.687 5.157 4.470 -0.001 0.000 0.306 217 S C 0.180 174.792 174.600 0.019 0.000 1.167 217 S CA -0.209 58.002 58.200 0.018 0.000 0.847 217 S CB 1.752 64.941 63.200 -0.019 0.000 1.216 217 S HN 1.017 nan 8.310 nan 0.000 0.532 218 S N -0.197 115.495 115.700 -0.014 0.000 3.581 218 S HA -0.132 4.337 4.470 -0.001 0.000 0.354 218 S C 0.174 174.762 174.600 -0.020 0.000 1.059 218 S CA 0.553 58.739 58.200 -0.023 0.000 1.060 218 S CB -1.888 61.295 63.200 -0.029 0.000 0.908 218 S HN 0.629 nan 8.310 nan 0.000 0.475 219 I N 1.765 122.303 120.570 -0.052 0.000 2.472 219 I HA 0.043 4.212 4.170 -0.001 0.000 0.305 219 I C 0.302 176.319 176.117 -0.167 0.000 1.196 219 I CA 0.151 61.352 61.300 -0.164 0.000 1.613 219 I CB -0.140 37.632 38.000 -0.379 0.000 1.501 219 I HN 0.025 nan 8.210 nan 0.000 0.754 220 V N 5.328 125.202 119.914 -0.068 0.000 2.333 220 V HA 0.363 4.482 4.120 -0.001 0.000 0.274 220 V C 0.478 176.587 176.094 0.025 0.000 1.028 220 V CA -0.212 62.080 62.300 -0.014 0.000 0.851 220 V CB 1.270 33.107 31.823 0.023 0.000 1.000 220 V HN 0.783 nan 8.190 nan 0.000 0.456 221 T N 3.545 118.115 114.554 0.027 0.000 2.804 221 T HA 0.949 5.299 4.350 -0.001 0.000 0.290 221 T C -0.717 174.101 174.700 0.197 0.000 1.099 221 T CA -0.720 61.449 62.100 0.114 0.000 1.011 221 T CB 2.449 71.348 68.868 0.052 0.000 1.291 221 T HN 0.816 nan 8.240 nan 0.000 0.523 222 M N -0.566 119.195 119.600 0.269 0.000 3.118 222 M HA 0.605 5.084 4.480 -0.001 0.000 0.276 222 M C -1.145 175.344 176.300 0.315 0.000 1.099 222 M CA -0.953 54.523 55.300 0.295 0.000 0.802 222 M CB 1.236 33.978 32.600 0.236 0.000 1.618 222 M HN 0.924 nan 8.290 nan 0.000 0.535 223 T N -1.405 113.328 114.554 0.299 0.000 2.887 223 T HA 0.891 5.240 4.350 -0.001 0.000 0.292 223 T C -0.830 173.970 174.700 0.167 0.000 1.087 223 T CA -0.310 61.922 62.100 0.220 0.000 1.009 223 T CB 2.017 71.035 68.868 0.250 0.000 1.203 223 T HN 1.296 nan 8.240 nan 0.000 0.518 224 S N 0.460 116.210 115.700 0.083 0.000 2.658 224 S HA 0.285 4.755 4.470 -0.001 0.000 0.312 224 S C -0.681 173.928 174.600 0.015 0.000 1.006 224 S CA -0.328 57.914 58.200 0.071 0.000 0.855 224 S CB 0.725 63.958 63.200 0.056 0.000 1.053 224 S HN 0.920 nan 8.310 nan 0.000 0.455 225 Q N 1.683 121.501 119.800 0.030 0.000 2.377 225 Q HA -0.263 4.076 4.340 -0.001 0.000 0.234 225 Q C 0.990 176.978 176.000 -0.019 0.000 0.847 225 Q CA 2.172 57.981 55.803 0.010 0.000 1.280 225 Q CB -1.838 26.899 28.738 -0.002 0.000 1.717 225 Q HN 2.048 nan 8.270 nan 0.000 0.579 226 G N -0.529 108.242 108.800 -0.050 0.000 2.218 226 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 226 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 226 G C 0.148 174.933 174.900 -0.191 0.000 0.994 226 G CA 0.360 45.396 45.100 -0.108 0.000 0.637 226 G HN 0.446 nan 8.290 nan 0.000 0.505 227 M N -0.282 119.213 119.600 -0.176 0.000 2.535 227 M HA 0.863 5.343 4.480 -0.001 0.000 0.314 227 M C -0.194 175.998 176.300 -0.179 0.000 1.153 227 M CA -1.521 53.635 55.300 -0.241 0.000 0.924 227 M CB 1.651 34.082 32.600 -0.281 0.000 1.710 227 M HN 0.577 nan 8.290 nan 0.000 0.451 228 Y N -0.191 119.913 120.300 -0.327 0.000 2.631 228 Y HA 1.063 5.612 4.550 -0.001 0.000 0.328 228 Y C -0.346 175.512 175.900 -0.070 0.000 1.118 228 Y CA -0.668 57.326 58.100 -0.177 0.000 1.206 228 Y CB 1.480 39.813 38.460 -0.211 0.000 1.337 228 Y HN 1.066 nan 8.280 nan 0.000 0.515 229 G N -1.085 107.816 108.800 0.167 0.000 2.519 229 G HA2 0.581 4.540 3.960 -0.001 0.000 0.292 229 G HA3 0.581 4.540 3.960 -0.001 0.000 0.292 229 G C -1.051 173.997 174.900 0.248 0.000 1.507 229 G CA -0.205 44.941 45.100 0.077 0.000 0.806 229 G HN 1.607 nan 8.290 nan 0.000 0.523 230 G N -1.740 107.205 108.800 0.242 0.000 2.325 230 G HA2 0.810 4.769 3.960 -0.001 0.000 0.295 230 G HA3 0.810 4.769 3.960 -0.001 0.000 0.295 230 G C -0.935 174.116 174.900 0.251 0.000 1.274 230 G CA 0.997 46.239 45.100 0.238 0.000 0.857 230 G HN 1.799 nan 8.290 nan 0.000 0.499 231 T N -1.585 113.091 114.554 0.203 0.000 2.816 231 T HA 0.865 5.214 4.350 -0.001 0.000 0.299 231 T C -1.586 173.217 174.700 0.173 0.000 1.230 231 T CA 0.207 62.328 62.100 0.034 0.000 1.007 231 T CB 1.631 70.394 68.868 -0.176 0.000 1.289 231 T HN 2.074 nan 8.240 nan 0.000 0.508 232 Y N -0.772 119.420 120.300 -0.180 0.000 2.891 232 Y HA 0.678 5.227 4.550 -0.001 0.000 0.361 232 Y C -2.360 173.475 175.900 -0.108 0.000 1.255 232 Y CA -1.608 56.414 58.100 -0.130 0.000 1.103 232 Y CB 0.367 38.770 38.460 -0.096 0.000 1.454 232 Y HN 0.655 nan 8.280 nan 0.000 0.449 233 L N 2.148 123.414 121.223 0.071 0.000 2.319 233 L HA 0.979 5.319 4.340 -0.001 0.000 0.267 233 L C -0.778 176.159 176.870 0.112 0.000 1.011 233 L CA -1.478 53.366 54.840 0.005 0.000 0.818 233 L CB 2.100 44.153 42.059 -0.009 0.000 1.316 233 L HN 0.704 nan 8.230 nan 0.000 0.432 234 V N -1.458 118.492 119.914 0.059 0.000 3.216 234 V HA 0.511 4.630 4.120 -0.001 0.000 0.302 234 V C -1.147 174.980 176.094 0.054 0.000 1.286 234 V CA -0.996 61.325 62.300 0.036 0.000 1.048 234 V CB 2.049 33.779 31.823 -0.156 0.000 1.081 234 V HN 0.753 nan 8.190 nan 0.000 0.442 235 E N 0.489 120.719 120.200 0.049 0.000 2.207 235 E HA 0.632 4.982 4.350 -0.001 0.000 0.270 235 E C -0.589 176.058 176.600 0.077 0.000 0.927 235 E CA -0.716 55.718 56.400 0.057 0.000 0.799 235 E CB 2.894 32.593 29.700 -0.001 0.000 1.172 235 E HN 0.693 nan 8.360 nan 0.000 0.404 236 K N 0.893 121.363 120.400 0.117 0.000 3.248 236 K HA 0.253 4.573 4.320 -0.001 0.000 0.255 236 K C -2.129 174.532 176.600 0.101 0.000 1.395 236 K CA -0.457 55.918 56.287 0.147 0.000 1.139 236 K CB -0.716 31.858 32.500 0.123 0.000 2.091 236 K HN 0.400 nan 8.250 nan 0.000 0.408 237 P HA -0.173 nan 4.420 nan 0.000 0.274 237 P C -0.610 176.714 177.300 0.039 0.000 1.209 237 P CA 1.145 64.292 63.100 0.078 0.000 0.790 237 P CB 0.486 32.237 31.700 0.086 0.000 0.834 238 N N 0.078 118.800 118.700 0.037 0.000 2.802 238 N HA 0.180 4.919 4.740 -0.001 0.000 0.254 238 N C -0.128 175.394 175.510 0.020 0.000 1.012 238 N CA 0.429 53.490 53.050 0.018 0.000 0.986 238 N CB 0.378 38.877 38.487 0.019 0.000 1.711 238 N HN 0.379 nan 8.380 nan 0.000 0.581 249 L N -1.204 120.022 121.223 0.006 0.000 2.331 249 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 249 L C 0.208 177.100 176.870 0.037 0.000 1.106 249 L CA -0.093 54.763 54.840 0.027 0.000 0.824 249 L CB 0.597 42.651 42.059 -0.007 0.000 1.142 249 L HN 0.127 nan 8.230 nan 0.000 0.443 250 S N 2.514 118.262 115.700 0.080 0.000 2.693 250 S HA 0.611 5.081 4.470 -0.001 0.000 0.276 250 S C 0.050 174.678 174.600 0.047 0.000 1.192 250 S CA -0.604 57.616 58.200 0.033 0.000 0.994 250 S CB 1.622 64.819 63.200 -0.005 0.000 1.012 250 S HN 0.685 nan 8.310 nan 0.000 0.550 251 M N 1.715 121.268 119.600 -0.078 0.000 2.274 251 M HA 0.466 4.946 4.480 -0.001 0.000 0.344 251 M C -1.959 174.219 176.300 -0.202 0.000 1.161 251 M CA 0.116 55.377 55.300 -0.066 0.000 1.126 251 M CB 0.223 32.773 32.600 -0.083 0.000 1.522 251 M HN 0.591 nan 8.290 nan 0.000 0.461 252 Y N 2.471 122.733 120.300 -0.064 0.000 2.401 252 Y HA 0.451 5.000 4.550 -0.001 0.000 0.330 252 Y C -0.723 175.082 175.900 -0.159 0.000 1.071 252 Y CA -0.753 57.295 58.100 -0.086 0.000 1.049 252 Y CB 1.608 40.031 38.460 -0.062 0.000 1.239 252 Y HN 0.637 nan 8.280 nan 0.000 0.437 253 R N 2.572 123.042 120.500 -0.050 0.000 2.297 253 R HA 0.789 5.129 4.340 -0.001 0.000 0.308 253 R C -1.828 174.245 176.300 -0.378 0.000 1.029 253 R CA -0.397 55.540 56.100 -0.271 0.000 0.929 253 R CB 0.823 30.941 30.300 -0.304 0.000 1.046 253 R HN 0.512 nan 8.270 nan 0.000 0.461 254 V N 5.848 125.367 119.914 -0.657 0.000 2.588 254 V HA 0.458 4.578 4.120 -0.001 0.000 0.304 254 V C -0.864 174.786 176.094 -0.740 0.000 1.042 254 V CA -0.613 61.322 62.300 -0.609 0.000 0.877 254 V CB 1.570 32.971 31.823 -0.702 0.000 0.996 254 V HN 0.630 nan 8.190 nan 0.000 0.425 255 F N 2.511 122.400 119.950 -0.102 0.000 2.425 255 F HA 0.715 5.242 4.527 -0.001 0.000 0.331 255 F C 0.310 176.168 175.800 0.097 0.000 1.085 255 F CA -0.418 57.568 58.000 -0.023 0.000 1.028 255 F CB 1.615 40.588 39.000 -0.044 0.000 1.177 255 F HN 0.473 nan 8.300 nan 0.000 0.487 256 E N 1.547 121.926 120.200 0.299 0.000 2.347 256 E HA 0.571 4.921 4.350 -0.001 0.000 0.285 256 E C -2.147 174.492 176.600 0.066 0.000 0.925 256 E CA -0.607 55.941 56.400 0.247 0.000 0.779 256 E CB 2.607 32.528 29.700 0.368 0.000 1.233 256 E HN 0.502 nan 8.360 nan 0.000 0.414 257 V N 2.957 122.790 119.914 -0.135 0.000 3.040 257 V HA 1.010 5.130 4.120 -0.001 0.000 0.312 257 V C -0.408 175.267 176.094 -0.699 0.000 1.115 257 V CA 0.515 62.573 62.300 -0.404 0.000 0.998 257 V CB 1.820 33.484 31.823 -0.264 0.000 1.042 257 V HN 0.850 nan 8.190 nan 0.000 0.433 258 G N 2.800 110.966 108.800 -1.058 0.000 2.578 258 G HA2 0.584 4.544 3.960 -0.001 0.000 0.302 258 G HA3 0.584 4.544 3.960 -0.001 0.000 0.302 258 G C -1.898 172.578 174.900 -0.707 0.000 1.243 258 G CA 0.092 44.633 45.100 -0.932 0.000 0.843 258 G HN 1.149 nan 8.290 nan 0.000 0.486 259 V N 0.683 120.371 119.914 -0.376 0.000 2.668 259 V HA 0.393 4.513 4.120 -0.001 0.000 0.304 259 V C -0.398 175.602 176.094 -0.156 0.000 1.071 259 V CA -0.441 61.711 62.300 -0.246 0.000 0.894 259 V CB 1.721 33.430 31.823 -0.189 0.000 1.008 259 V HN 0.633 nan 8.190 nan 0.000 0.425 260 I N 6.203 126.581 120.570 -0.320 0.000 2.406 260 I HA 0.320 4.489 4.170 -0.001 0.000 0.293 260 I C 0.719 176.741 176.117 -0.158 0.000 1.101 260 I CA 0.205 61.229 61.300 -0.461 0.000 1.334 260 I CB 0.058 37.610 38.000 -0.748 0.000 1.421 260 I HN 0.666 nan 8.210 nan 0.000 0.513 261 R N 3.964 124.423 120.500 -0.067 0.000 2.873 261 R HA 0.593 4.932 4.340 -0.001 0.000 0.264 261 R C -0.668 175.684 176.300 0.086 0.000 1.026 261 R CA -1.081 55.044 56.100 0.043 0.000 1.002 261 R CB 1.069 31.399 30.300 0.049 0.000 1.174 261 R HN 0.379 nan 8.270 nan 0.000 0.488 262 N N 0.941 119.743 118.700 0.170 0.000 2.682 262 N HA 0.309 5.048 4.740 -0.001 0.000 0.252 262 N C -2.329 173.257 175.510 0.126 0.000 1.081 262 N CA -1.933 51.272 53.050 0.257 0.000 0.844 262 N CB 1.286 40.053 38.487 0.466 0.000 1.167 262 N HN 0.497 nan 8.380 nan 0.000 0.523 263 P HA 0.313 nan 4.420 nan 0.000 0.249 263 P C 0.026 177.347 177.300 0.035 0.000 1.593 263 P CA -0.227 62.888 63.100 0.024 0.000 0.896 263 P CB -0.054 31.637 31.700 -0.015 0.000 1.581 264 G N 0.737 109.577 108.800 0.067 0.000 2.392 264 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.290 264 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.290 264 G C 0.157 175.093 174.900 0.060 0.000 1.032 264 G CA -0.173 44.963 45.100 0.061 0.000 1.269 264 G HN 0.447 nan 8.290 nan 0.000 0.511 265 L N -0.406 120.870 121.223 0.089 0.000 3.520 265 L HA 0.397 4.736 4.340 -0.001 0.000 0.323 265 L C 1.753 178.679 176.870 0.094 0.000 1.246 265 L CA 0.057 54.932 54.840 0.060 0.000 1.085 265 L CB 0.414 42.482 42.059 0.015 0.000 1.477 265 L HN 1.265 nan 8.230 nan 0.000 0.624 266 G N 1.410 110.320 108.800 0.183 0.000 2.323 266 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.292 266 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.292 266 G C 0.068 175.116 174.900 0.248 0.000 1.040 266 G CA 0.526 45.783 45.100 0.262 0.000 0.942 266 G HN 0.720 nan 8.290 nan 0.000 0.506 267 A N -0.688 122.154 122.820 0.037 0.000 2.583 267 A HA 0.851 5.170 4.320 -0.001 0.000 0.292 267 A C -3.093 173.529 177.584 -1.604 0.000 1.045 267 A CA -0.694 50.875 52.037 -0.780 0.000 0.672 267 A CB 1.797 20.559 19.000 -0.396 0.000 1.283 267 A HN 0.386 nan 8.150 nan 0.000 0.419 268 P HA 0.441 nan 4.420 nan 0.000 0.293 268 P C -0.805 176.087 177.300 -0.681 0.000 1.313 268 P CA -0.091 61.928 63.100 -1.801 0.000 0.787 268 P CB 1.375 32.004 31.700 -1.786 0.000 0.910 269 V N 5.631 125.330 119.914 -0.358 0.000 2.328 269 V HA 0.200 4.319 4.120 -0.001 0.000 0.278 269 V C 0.248 176.375 176.094 0.055 0.000 1.021 269 V CA -0.551 61.684 62.300 -0.109 0.000 0.838 269 V CB 0.051 31.822 31.823 -0.086 0.000 0.999 269 V HN 0.357 nan 8.190 nan 0.000 0.447 270 F N 4.441 124.275 119.950 -0.193 0.000 2.519 270 F HA 0.180 4.706 4.527 -0.001 0.000 0.375 270 F C 0.864 176.711 175.800 0.077 0.000 1.084 270 F CA 0.156 58.063 58.000 -0.155 0.000 1.147 270 F CB -0.268 38.461 39.000 -0.452 0.000 1.088 270 F HN 0.492 nan 8.300 nan 0.000 0.555 271 H N 5.994 125.153 119.070 0.148 0.000 2.556 271 H HA 0.300 4.856 4.556 -0.001 0.000 0.310 271 H C -0.403 175.020 175.328 0.158 0.000 1.057 271 H CA -0.889 55.232 56.048 0.121 0.000 1.264 271 H CB 0.967 30.757 29.762 0.047 0.000 1.404 271 H HN 0.618 nan 8.280 nan 0.000 0.462 272 M N 4.953 124.469 119.600 -0.141 0.000 2.185 272 M HA 0.073 4.552 4.480 -0.001 0.000 0.357 272 M C 0.030 176.031 176.300 -0.497 0.000 1.260 272 M CA 0.157 55.322 55.300 -0.224 0.000 1.124 272 M CB 0.669 33.212 32.600 -0.095 0.000 1.600 272 M HN 0.713 nan 8.290 nan 0.000 0.467 273 T N 0.365 114.676 114.554 -0.405 0.000 3.288 273 T HA 0.384 4.733 4.350 -0.001 0.000 0.293 273 T C -0.495 174.139 174.700 -0.110 0.000 1.008 273 T CA -0.583 61.353 62.100 -0.273 0.000 0.929 273 T CB -0.251 68.447 68.868 -0.283 0.000 1.152 273 T HN 0.745 nan 8.240 nan 0.000 0.517 274 N N 0.594 119.257 118.700 -0.063 0.000 5.360 274 N HA 0.314 5.053 4.740 -0.001 0.000 0.154 274 N C -1.978 173.635 175.510 0.173 0.000 1.009 274 N CA -0.574 52.512 53.050 0.059 0.000 1.167 274 N CB 0.854 39.326 38.487 -0.025 0.000 1.517 274 N HN 0.406 nan 8.380 nan 0.000 0.911 275 Y N 1.438 121.724 120.300 -0.024 0.000 2.677 275 Y HA 0.822 5.372 4.550 -0.001 0.000 0.334 275 Y C -2.292 173.638 175.900 0.050 0.000 1.196 275 Y CA -1.048 57.068 58.100 0.026 0.000 1.059 275 Y CB 0.412 38.894 38.460 0.036 0.000 1.315 275 Y HN 0.412 nan 8.280 nan 0.000 0.455 276 L N 1.837 122.995 121.223 -0.109 0.000 2.283 276 L HA 0.783 5.122 4.340 -0.001 0.000 0.259 276 L C -1.285 175.515 176.870 -0.117 0.000 1.027 276 L CA -0.853 53.876 54.840 -0.185 0.000 0.828 276 L CB 2.249 44.348 42.059 0.067 0.000 1.380 276 L HN 0.923 nan 8.230 nan 0.000 0.425 277 E N 1.296 121.449 120.200 -0.077 0.000 2.349 277 E HA 0.415 4.764 4.350 -0.001 0.000 0.290 277 E C -1.987 174.675 176.600 0.103 0.000 0.901 277 E CA -0.505 55.898 56.400 0.005 0.000 0.800 277 E CB 1.330 31.002 29.700 -0.046 0.000 1.303 277 E HN 0.582 nan 8.360 nan 0.000 0.397 278 Q N 3.159 123.052 119.800 0.156 0.000 2.347 278 Q HA 0.653 4.992 4.340 -0.001 0.000 0.271 278 Q C -2.793 173.278 176.000 0.118 0.000 1.064 278 Q CA -2.511 53.384 55.803 0.152 0.000 0.800 278 Q CB 2.510 31.314 28.738 0.111 0.000 1.304 278 Q HN 0.185 nan 8.270 nan 0.000 0.438 279 P HA 0.134 nan 4.420 nan 0.000 0.272 279 P C -1.061 176.070 177.300 -0.281 0.000 1.240 279 P CA -0.324 62.467 63.100 -0.515 0.000 0.791 279 P CB 0.742 32.167 31.700 -0.458 0.000 0.978 280 V N 1.283 121.001 119.914 -0.327 0.000 2.612 280 V HA 0.112 4.231 4.120 -0.001 0.000 0.301 280 V C 1.018 177.019 176.094 -0.155 0.000 1.059 280 V CA -0.176 62.020 62.300 -0.174 0.000 0.886 280 V CB 1.498 33.240 31.823 -0.134 0.000 1.007 280 V HN 0.478 nan 8.190 nan 0.000 0.426 281 S N 3.199 118.836 115.700 -0.105 0.000 2.353 281 S HA -0.111 4.358 4.470 -0.001 0.000 0.222 281 S C 0.993 175.552 174.600 -0.067 0.000 1.035 281 S CA 2.029 60.180 58.200 -0.083 0.000 1.025 281 S CB -0.142 63.023 63.200 -0.058 0.000 0.902 281 S HN 0.951 nan 8.310 nan 0.000 0.440 282 N N 0.676 119.343 118.700 -0.054 0.000 3.040 282 N HA 0.272 5.011 4.740 -0.001 0.000 0.339 282 N C -1.040 174.446 175.510 -0.040 0.000 1.387 282 N CA -0.024 53.003 53.050 -0.038 0.000 0.745 282 N CB 0.360 38.834 38.487 -0.022 0.000 1.237 282 N HN 0.233 nan 8.380 nan 0.000 0.565 283 D N -1.578 118.808 120.400 -0.024 0.000 2.594 283 D HA 0.206 4.845 4.640 -0.001 0.000 0.256 283 D C 0.911 177.202 176.300 -0.015 0.000 1.393 283 D CA -0.236 53.750 54.000 -0.024 0.000 0.797 283 D CB -0.453 40.340 40.800 -0.012 0.000 1.110 283 D HN 0.353 nan 8.370 nan 0.000 0.495 284 L N 0.433 121.650 121.223 -0.009 0.000 2.270 284 L HA 0.110 4.449 4.340 -0.001 0.000 0.210 284 L C 0.784 177.656 176.870 0.003 0.000 1.104 284 L CA 0.197 55.040 54.840 0.006 0.000 0.804 284 L CB -0.582 41.487 42.059 0.016 0.000 0.937 284 L HN 0.042 nan 8.230 nan 0.000 0.450 285 S N 0.772 116.462 115.700 -0.017 0.000 2.573 285 S HA 0.006 4.475 4.470 -0.001 0.000 0.297 285 S C -0.100 174.477 174.600 -0.039 0.000 1.280 285 S CA -0.213 57.969 58.200 -0.030 0.000 1.061 285 S CB 0.316 63.484 63.200 -0.054 0.000 0.812 285 S HN 0.324 nan 8.310 nan 0.000 0.500 286 N N 0.724 119.397 118.700 -0.045 0.000 2.238 286 N HA 0.597 5.336 4.740 -0.001 0.000 0.302 286 N C -1.600 173.846 175.510 -0.106 0.000 1.072 286 N CA -0.817 52.199 53.050 -0.056 0.000 0.792 286 N CB 1.746 40.220 38.487 -0.023 0.000 1.425 286 N HN 0.655 nan 8.380 nan 0.000 0.478 287 c N 2.136 120.683 118.600 -0.089 0.000 2.686 287 c HA 0.523 5.092 4.570 -0.001 0.000 0.318 287 c C 0.007 174.056 174.090 -0.069 0.000 1.160 287 c CA -1.032 55.234 56.329 -0.104 0.000 1.396 287 c CB 0.908 43.410 42.510 -0.015 0.000 1.924 287 c HN 0.688 nan 8.230 nan 0.000 0.471 288 M N 1.379 120.875 119.600 -0.173 0.000 2.409 288 M HA 0.900 5.379 4.480 -0.001 0.000 0.329 288 M C -1.071 175.315 176.300 0.143 0.000 1.180 288 M CA -0.390 54.856 55.300 -0.091 0.000 1.053 288 M CB 0.969 33.230 32.600 -0.565 0.000 1.586 288 M HN 0.339 nan 8.290 nan 0.000 0.461 289 V N 1.332 121.532 119.914 0.477 0.000 2.588 289 V HA 0.868 4.988 4.120 -0.001 0.000 0.304 289 V C -0.311 176.093 176.094 0.516 0.000 1.042 289 V CA -0.690 61.904 62.300 0.491 0.000 0.877 289 V CB 1.303 33.295 31.823 0.282 0.000 0.996 289 V HN 1.055 nan 8.190 nan 0.000 0.425 290 A N 5.142 128.199 122.820 0.395 0.000 2.380 290 A HA 0.991 5.310 4.320 -0.001 0.000 0.315 290 A C -1.117 176.461 177.584 -0.010 0.000 1.101 290 A CA -0.615 51.402 52.037 -0.033 0.000 0.771 290 A CB 1.560 20.281 19.000 -0.466 0.000 1.287 290 A HN 0.772 nan 8.150 nan 0.000 0.436 291 L N 0.419 121.599 121.223 -0.072 0.000 2.359 291 L HA 0.869 5.209 4.340 -0.001 0.000 0.256 291 L C 0.293 177.118 176.870 -0.075 0.000 1.026 291 L CA -0.361 54.449 54.840 -0.050 0.000 0.828 291 L CB 2.590 44.640 42.059 -0.015 0.000 1.406 291 L HN 1.377 nan 8.230 nan 0.000 0.413 292 G N 0.018 108.777 108.800 -0.068 0.000 2.335 292 G HA2 0.066 4.025 3.960 -0.001 0.000 0.592 292 G HA3 0.066 4.025 3.960 -0.001 0.000 0.592 292 G C -0.584 174.281 174.900 -0.058 0.000 1.442 292 G CA -0.674 44.389 45.100 -0.061 0.000 0.976 292 G HN 0.718 nan 8.290 nan 0.000 0.652 293 E N -0.409 119.767 120.200 -0.041 0.000 2.360 293 E HA -0.211 4.138 4.350 -0.001 0.000 0.238 293 E C 0.999 177.578 176.600 -0.034 0.000 1.186 293 E CA 0.796 57.179 56.400 -0.028 0.000 0.719 293 E CB -1.245 28.440 29.700 -0.025 0.000 1.236 293 E HN 1.568 nan 8.360 nan 0.000 0.386 294 L N -2.372 118.817 121.223 -0.057 0.000 3.597 294 L HA -0.326 4.013 4.340 -0.001 0.000 0.440 294 L C 0.381 177.182 176.870 -0.116 0.000 1.277 294 L CA 1.644 56.426 54.840 -0.097 0.000 0.852 294 L CB -1.804 40.239 42.059 -0.026 0.000 1.708 294 L HN 0.475 nan 8.230 nan 0.000 0.885 295 K N -0.145 120.186 120.400 -0.114 0.000 2.658 295 K HA 0.768 5.088 4.320 -0.001 0.000 0.293 295 K C -1.252 175.298 176.600 -0.084 0.000 1.026 295 K CA -1.164 55.063 56.287 -0.101 0.000 0.871 295 K CB 2.427 34.888 32.500 -0.064 0.000 1.524 295 K HN 0.055 nan 8.250 nan 0.000 0.400 296 L N 0.934 122.120 121.223 -0.062 0.000 2.427 296 L HA 0.652 4.991 4.340 -0.001 0.000 0.264 296 L C -0.844 176.041 176.870 0.026 0.000 0.989 296 L CA -0.306 54.526 54.840 -0.013 0.000 0.865 296 L CB 1.452 43.505 42.059 -0.010 0.000 1.209 296 L HN 0.942 nan 8.230 nan 0.000 0.430 297 A N 4.154 127.024 122.820 0.083 0.000 2.287 297 A HA 0.940 5.259 4.320 -0.001 0.000 0.273 297 A C -0.153 177.617 177.584 0.309 0.000 1.091 297 A CA 0.209 52.348 52.037 0.171 0.000 0.817 297 A CB 1.121 20.261 19.000 0.234 0.000 1.069 297 A HN 1.265 nan 8.150 nan 0.000 0.492 298 A N -0.108 122.848 122.820 0.226 0.000 2.582 298 A HA 0.562 4.881 4.320 -0.001 0.000 0.297 298 A C -1.956 175.541 177.584 -0.145 0.000 1.059 298 A CA -0.422 51.670 52.037 0.091 0.000 0.705 298 A CB 0.724 19.792 19.000 0.113 0.000 1.279 298 A HN 0.848 nan 8.150 nan 0.000 0.404 299 L N 1.305 122.316 121.223 -0.352 0.000 2.349 299 L HA 0.665 5.005 4.340 -0.001 0.000 0.278 299 L C -0.467 176.150 176.870 -0.423 0.000 0.996 299 L CA -0.384 54.244 54.840 -0.354 0.000 0.825 299 L CB 1.038 42.897 42.059 -0.334 0.000 1.243 299 L HN 0.825 nan 8.230 nan 0.000 0.412 300 c N 2.435 120.788 118.600 -0.412 0.000 2.529 300 c HA 0.725 5.295 4.570 -0.001 0.000 0.329 300 c C -0.348 173.439 174.090 -0.505 0.000 1.194 300 c CA -0.734 55.375 56.329 -0.367 0.000 1.779 300 c CB 1.723 44.149 42.510 -0.139 0.000 2.322 300 c HN 0.762 nan 8.230 nan 0.000 0.500 301 H N -0.265 118.528 119.070 -0.462 0.000 2.974 301 H HA 0.296 4.851 4.556 -0.001 0.000 0.366 301 H C 0.791 176.049 175.328 -0.117 0.000 1.155 301 H CA 0.412 56.267 56.048 -0.321 0.000 1.186 301 H CB 2.013 31.497 29.762 -0.464 0.000 1.799 301 H HN 0.763 nan 8.280 nan 0.000 0.541 302 G N 3.033 111.637 108.800 -0.327 0.000 2.513 302 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 302 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 302 G C 0.097 175.052 174.900 0.090 0.000 1.160 302 G CA 0.809 45.853 45.100 -0.094 0.000 0.767 302 G HN 0.518 nan 8.290 nan 0.000 0.571 303 E N -0.315 120.085 120.200 0.334 0.000 2.235 303 E HA 0.333 4.682 4.350 -0.001 0.000 0.265 303 E C 0.400 177.088 176.600 0.147 0.000 0.940 303 E CA -0.410 56.111 56.400 0.203 0.000 0.819 303 E CB 1.424 31.220 29.700 0.159 0.000 1.206 303 E HN 0.179 nan 8.360 nan 0.000 0.409 304 D N -0.185 120.258 120.400 0.071 0.000 2.363 304 D HA -0.044 4.596 4.640 -0.001 0.000 0.226 304 D C -0.136 176.167 176.300 0.005 0.000 1.020 304 D CA 0.236 54.268 54.000 0.053 0.000 0.892 304 D CB 0.239 41.090 40.800 0.084 0.000 0.900 304 D HN 0.069 nan 8.370 nan 0.000 0.531 305 S N -0.694 114.964 115.700 -0.070 0.000 2.538 305 S HA 0.630 5.099 4.470 -0.001 0.000 0.288 305 S C -1.535 172.895 174.600 -0.283 0.000 1.108 305 S CA -0.836 57.237 58.200 -0.212 0.000 0.971 305 S CB 0.747 63.820 63.200 -0.212 0.000 1.041 305 S HN 0.042 nan 8.310 nan 0.000 0.483 306 I N 3.079 123.445 120.570 -0.340 0.000 2.498 306 I HA 0.370 4.539 4.170 -0.001 0.000 0.290 306 I C -0.142 175.840 176.117 -0.225 0.000 1.032 306 I CA -0.061 61.059 61.300 -0.299 0.000 1.073 306 I CB 2.266 40.088 38.000 -0.297 0.000 1.251 306 I HN 0.517 nan 8.210 nan 0.000 0.426 307 T N 6.686 121.155 114.554 -0.141 0.000 2.743 307 T HA 0.550 4.899 4.350 -0.001 0.000 0.292 307 T C -0.066 174.584 174.700 -0.083 0.000 0.972 307 T CA -0.244 61.792 62.100 -0.106 0.000 0.967 307 T CB 0.350 69.182 68.868 -0.060 0.000 0.926 307 T HN 0.110 nan 8.240 nan 0.000 0.459 308 I N 6.107 126.626 120.570 -0.085 0.000 2.352 308 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 308 I C -1.870 174.208 176.117 -0.064 0.000 1.036 308 I CA -2.220 59.030 61.300 -0.083 0.000 1.336 308 I CB 0.392 38.339 38.000 -0.088 0.000 1.407 308 I HN 0.402 nan 8.210 nan 0.000 0.497 309 P HA 0.069 nan 4.420 nan 0.000 0.269 309 P C -0.971 176.236 177.300 -0.156 0.000 1.215 309 P CA -0.044 62.935 63.100 -0.202 0.000 0.780 309 P CB 0.211 31.748 31.700 -0.273 0.000 0.898 314 G N 1.547 110.291 108.800 -0.093 0.000 2.432 314 G HA2 0.562 4.521 3.960 -0.001 0.000 0.331 314 G HA3 0.562 4.521 3.960 -0.001 0.000 0.331 314 G C -1.112 173.743 174.900 -0.074 0.000 1.170 314 G CA -0.352 44.706 45.100 -0.070 0.000 0.943 314 G HN 0.957 nan 8.290 nan 0.000 0.483 315 K N 0.030 120.394 120.400 -0.059 0.000 5.169 315 K HA -0.153 4.167 4.320 -0.001 0.000 0.333 315 K C 0.805 177.367 176.600 -0.063 0.000 0.752 315 K CA 0.643 56.897 56.287 -0.054 0.000 0.945 315 K CB -1.553 30.916 32.500 -0.051 0.000 1.981 315 K HN 0.829 nan 8.250 nan 0.000 0.368 316 G N 1.994 110.756 108.800 -0.064 0.000 2.913 316 G HA2 0.193 4.152 3.960 -0.001 0.000 0.145 316 G HA3 0.193 4.152 3.960 -0.001 0.000 0.145 316 G C -0.175 174.703 174.900 -0.037 0.000 1.801 316 G CA 0.042 45.100 45.100 -0.070 0.000 1.033 316 G HN 0.703 nan 8.290 nan 0.000 0.495 317 V N -0.128 119.771 119.914 -0.026 0.000 2.472 317 V HA 0.656 4.775 4.120 -0.001 0.000 0.290 317 V C -0.369 175.768 176.094 0.070 0.000 1.037 317 V CA -0.552 61.773 62.300 0.042 0.000 0.908 317 V CB 1.744 33.602 31.823 0.059 0.000 0.985 317 V HN 0.510 nan 8.190 nan 0.000 0.454 318 S N 6.029 121.834 115.700 0.174 0.000 2.501 318 S HA 0.725 5.194 4.470 -0.001 0.000 0.301 318 S C -1.061 173.874 174.600 0.558 0.000 1.096 318 S CA -0.265 58.097 58.200 0.269 0.000 1.063 318 S CB 1.252 64.584 63.200 0.220 0.000 1.042 318 S HN 0.576 nan 8.310 nan 0.000 0.494 319 F N 1.934 122.018 119.950 0.223 0.000 2.492 319 F HA 0.397 4.923 4.527 -0.001 0.000 0.327 319 F C 0.525 176.361 175.800 0.059 0.000 1.079 319 F CA -1.282 56.817 58.000 0.164 0.000 0.967 319 F CB 1.523 40.553 39.000 0.049 0.000 1.169 319 F HN 0.424 nan 8.300 nan 0.000 0.472 320 Q N 3.920 123.663 119.800 -0.095 0.000 2.369 320 Q HA 0.230 4.569 4.340 -0.001 0.000 0.247 320 Q C -1.159 174.593 176.000 -0.412 0.000 1.083 320 Q CA -0.647 54.760 55.803 -0.661 0.000 0.905 320 Q CB 0.745 28.989 28.738 -0.824 0.000 1.305 320 Q HN 0.595 nan 8.270 nan 0.000 0.465 321 L N 4.779 125.789 121.223 -0.355 0.000 2.326 321 L HA 0.390 4.730 4.340 -0.001 0.000 0.278 321 L C -1.213 175.451 176.870 -0.343 0.000 1.092 321 L CA -0.081 54.616 54.840 -0.240 0.000 0.810 321 L CB 1.530 43.517 42.059 -0.120 0.000 1.153 321 L HN 0.312 nan 8.230 nan 0.000 0.439 322 V N 5.483 125.195 119.914 -0.337 0.000 2.524 322 V HA 0.445 4.564 4.120 -0.001 0.000 0.297 322 V C -0.484 175.433 176.094 -0.295 0.000 1.035 322 V CA -0.825 61.196 62.300 -0.466 0.000 0.867 322 V CB 1.559 32.807 31.823 -0.959 0.000 1.004 322 V HN 0.765 nan 8.190 nan 0.000 0.426 323 K N 5.510 125.773 120.400 -0.228 0.000 2.323 323 K HA 0.780 5.099 4.320 -0.001 0.000 0.259 323 K C -1.779 174.740 176.600 -0.136 0.000 0.947 323 K CA -0.628 55.579 56.287 -0.134 0.000 0.819 323 K CB 1.516 33.963 32.500 -0.088 0.000 1.109 323 K HN 0.636 nan 8.250 nan 0.000 0.429 324 L N 3.490 124.648 121.223 -0.108 0.000 2.482 324 L HA 0.404 4.743 4.340 -0.001 0.000 0.269 324 L C 0.267 177.086 176.870 -0.085 0.000 0.967 324 L CA -0.997 53.787 54.840 -0.094 0.000 0.851 324 L CB 2.060 44.064 42.059 -0.091 0.000 1.242 324 L HN 0.836 nan 8.230 nan 0.000 0.404 325 G N 0.952 109.711 108.800 -0.069 0.000 2.539 325 G HA2 0.316 4.275 3.960 -0.001 0.000 0.258 325 G HA3 0.316 4.275 3.960 -0.001 0.000 0.258 325 G C 0.959 175.768 174.900 -0.152 0.000 1.202 325 G CA -0.106 44.946 45.100 -0.080 0.000 0.851 325 G HN 0.455 nan 8.290 nan 0.000 0.556 326 V N 1.190 120.931 119.914 -0.289 0.000 2.231 326 V HA -0.076 4.043 4.120 -0.001 0.000 0.248 326 V C 0.900 176.724 176.094 -0.449 0.000 1.054 326 V CA 1.108 63.090 62.300 -0.531 0.000 1.015 326 V CB -0.591 30.688 31.823 -0.905 0.000 0.638 326 V HN 0.576 nan 8.190 nan 0.000 0.444 327 W N 1.506 122.769 121.300 -0.061 0.000 2.345 327 W HA 0.382 5.042 4.660 -0.000 0.000 0.308 327 W C 0.462 176.959 176.519 -0.037 0.000 1.273 327 W CA -0.669 56.650 57.345 -0.045 0.000 1.243 327 W CB 0.170 29.610 29.460 -0.032 0.000 1.260 327 W HN 0.059 nan 8.180 nan 0.000 0.509 328 K N 3.315 123.822 120.400 0.178 0.000 2.472 328 K HA 0.100 4.419 4.320 -0.001 0.000 0.280 328 K C 0.344 176.997 176.600 0.088 0.000 1.028 328 K CA 0.525 56.868 56.287 0.093 0.000 1.045 328 K CB 0.333 32.879 32.500 0.076 0.000 0.902 328 K HN 0.614 nan 8.250 nan 0.000 0.478 329 S N 3.052 118.783 115.700 0.052 0.000 2.688 329 S HA 0.411 4.880 4.470 -0.001 0.000 0.275 329 S C -2.464 172.144 174.600 0.013 0.000 1.175 329 S CA -1.158 57.064 58.200 0.038 0.000 0.818 329 S CB 1.672 64.901 63.200 0.048 0.000 1.157 329 S HN 0.371 nan 8.310 nan 0.000 0.482 330 P HA -0.009 nan 4.420 nan 0.000 0.220 330 P C 1.749 179.043 177.300 -0.010 0.000 1.148 330 P CA 1.969 65.067 63.100 -0.004 0.000 0.803 330 P CB -0.328 31.370 31.700 -0.002 0.000 0.782 331 T N -3.422 111.129 114.554 -0.005 0.000 2.869 331 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 331 T C 0.566 175.250 174.700 -0.027 0.000 1.082 331 T CA 0.776 62.869 62.100 -0.012 0.000 1.123 331 T CB -1.211 67.656 68.868 -0.003 0.000 0.856 331 T HN -0.019 nan 8.240 nan 0.000 0.499 332 D N 2.543 122.924 120.400 -0.031 0.000 2.488 332 D HA 0.402 5.041 4.640 -0.001 0.000 0.238 332 D C 0.219 176.476 176.300 -0.070 0.000 1.138 332 D CA 0.556 54.523 54.000 -0.055 0.000 0.873 332 D CB 0.481 41.249 40.800 -0.053 0.000 1.183 332 D HN 0.767 nan 8.370 nan 0.000 0.458 333 M N 0.181 119.721 119.600 -0.100 0.000 2.813 333 M HA 0.485 4.965 4.480 -0.001 0.000 0.270 333 M C -1.714 174.484 176.300 -0.170 0.000 1.267 333 M CA -0.962 54.273 55.300 -0.110 0.000 0.822 333 M CB 2.563 35.113 32.600 -0.083 0.000 1.671 333 M HN 0.093 nan 8.290 nan 0.000 0.468 334 Q N 1.407 121.102 119.800 -0.176 0.000 2.295 334 Q HA 0.600 4.939 4.340 -0.001 0.000 0.259 334 Q C -1.987 173.862 176.000 -0.253 0.000 0.966 334 Q CA -0.268 55.378 55.803 -0.261 0.000 0.763 334 Q CB 2.306 30.893 28.738 -0.251 0.000 1.283 334 Q HN 0.854 nan 8.270 nan 0.000 0.445 335 S N 2.851 118.370 115.700 -0.301 0.000 2.569 335 S HA 0.640 5.109 4.470 -0.001 0.000 0.280 335 S C -1.903 172.500 174.600 -0.329 0.000 1.111 335 S CA -0.526 57.529 58.200 -0.241 0.000 0.887 335 S CB 0.843 63.992 63.200 -0.086 0.000 1.095 335 S HN 0.570 nan 8.310 nan 0.000 0.476 336 W N 3.185 124.480 121.300 -0.009 0.000 2.357 336 W HA 0.544 5.204 4.660 -0.001 0.000 0.317 336 W C -0.534 175.997 176.519 0.021 0.000 1.101 336 W CA -0.570 56.781 57.345 0.010 0.000 1.380 336 W CB 0.958 30.417 29.460 -0.001 0.000 1.266 336 W HN 0.364 nan 8.180 nan 0.000 0.419 337 V N 6.105 126.143 119.914 0.207 0.000 2.547 337 V HA 0.460 4.579 4.120 -0.001 0.000 0.299 337 V C -1.692 174.478 176.094 0.127 0.000 1.040 337 V CA -2.508 59.872 62.300 0.133 0.000 0.913 337 V CB 1.664 33.534 31.823 0.078 0.000 0.992 337 V HN 0.267 nan 8.190 nan 0.000 0.449 338 P HA 0.274 nan 4.420 nan 0.000 0.282 338 P C -1.003 176.265 177.300 -0.052 0.000 1.249 338 P CA -0.467 62.643 63.100 0.016 0.000 0.806 338 P CB 1.806 33.511 31.700 0.009 0.000 0.984 339 L N 2.323 123.481 121.223 -0.109 0.000 2.276 339 L HA 0.450 4.789 4.340 -0.001 0.000 0.286 339 L C -0.061 176.737 176.870 -0.120 0.000 1.061 339 L CA 0.126 54.859 54.840 -0.178 0.000 0.807 339 L CB 0.909 42.787 42.059 -0.302 0.000 1.177 339 L HN 0.324 nan 8.230 nan 0.000 0.429 340 S N 2.952 118.591 115.700 -0.102 0.000 2.640 340 S HA 0.536 5.005 4.470 -0.001 0.000 0.320 340 S C -0.416 174.138 174.600 -0.077 0.000 1.097 340 S CA -0.451 57.704 58.200 -0.076 0.000 1.092 340 S CB 0.273 63.442 63.200 -0.052 0.000 0.988 340 S HN 0.817 nan 8.310 nan 0.000 0.470 341 T N 2.177 116.684 114.554 -0.078 0.000 2.749 341 T HA 0.338 4.687 4.350 -0.001 0.000 0.295 341 T C 0.332 174.995 174.700 -0.062 0.000 0.936 341 T CA -0.657 61.396 62.100 -0.078 0.000 1.060 341 T CB 0.875 69.695 68.868 -0.080 0.000 0.904 341 T HN 0.494 nan 8.240 nan 0.000 0.500 342 D N 1.858 122.220 120.400 -0.063 0.000 2.363 342 D HA 0.036 4.676 4.640 -0.001 0.000 0.226 342 D C -0.067 176.201 176.300 -0.053 0.000 1.020 342 D CA 0.626 54.596 54.000 -0.050 0.000 0.892 342 D CB 0.306 41.080 40.800 -0.044 0.000 0.900 342 D HN 0.725 nan 8.370 nan 0.000 0.531 343 D N -0.645 119.716 120.400 -0.065 0.000 2.575 343 D HA 0.191 4.830 4.640 -0.001 0.000 0.250 343 D C -2.132 174.139 176.300 -0.047 0.000 1.279 343 D CA -1.932 52.032 54.000 -0.060 0.000 0.925 343 D CB 2.090 42.835 40.800 -0.091 0.000 1.261 343 D HN -0.312 nan 8.370 nan 0.000 0.567 344 P HA -0.106 nan 4.420 nan 0.000 0.226 344 P C 1.082 178.381 177.300 -0.002 0.000 1.146 344 P CA 0.522 63.617 63.100 -0.009 0.000 0.773 344 P CB 0.365 32.067 31.700 0.004 0.000 0.772 345 V N -1.091 118.817 119.914 -0.011 0.000 3.217 345 V HA -0.057 4.062 4.120 -0.001 0.000 0.264 345 V C 1.292 177.378 176.094 -0.013 0.000 1.135 345 V CA 0.388 62.688 62.300 0.001 0.000 1.142 345 V CB -0.841 30.989 31.823 0.011 0.000 0.754 345 V HN 0.100 nan 8.190 nan 0.000 0.484 346 I N 1.770 122.315 120.570 -0.041 0.000 2.483 346 I HA 0.014 4.183 4.170 -0.001 0.000 0.291 346 I C 1.301 177.397 176.117 -0.034 0.000 1.112 346 I CA 0.159 61.424 61.300 -0.059 0.000 1.350 346 I CB 0.536 38.483 38.000 -0.089 0.000 1.419 346 I HN 0.174 nan 8.210 nan 0.000 0.523 347 D N 6.466 126.856 120.400 -0.017 0.000 2.049 347 D HA 0.053 4.692 4.640 -0.001 0.000 0.240 347 D C 0.902 177.183 176.300 -0.031 0.000 0.979 347 D CA 1.367 55.365 54.000 -0.003 0.000 0.915 347 D CB 0.465 41.277 40.800 0.021 0.000 1.050 347 D HN 0.423 nan 8.370 nan 0.000 0.444 348 R N -1.093 119.386 120.500 -0.035 0.000 3.055 348 R HA 0.744 5.083 4.340 -0.001 0.000 0.231 348 R C -0.859 175.363 176.300 -0.131 0.000 1.443 348 R CA -0.950 55.078 56.100 -0.121 0.000 1.063 348 R CB 0.812 30.982 30.300 -0.216 0.000 1.514 348 R HN 0.112 nan 8.270 nan 0.000 0.510 349 L N 0.886 121.954 121.223 -0.258 0.000 2.408 349 L HA 0.423 4.763 4.340 -0.001 0.000 0.268 349 L C -1.509 175.172 176.870 -0.315 0.000 0.986 349 L CA -0.551 54.186 54.840 -0.171 0.000 0.820 349 L CB 1.832 43.814 42.059 -0.129 0.000 1.303 349 L HN 0.502 nan 8.230 nan 0.000 0.411 350 Y N 4.321 124.638 120.300 0.028 0.000 2.686 350 Y HA 0.458 5.008 4.550 -0.001 0.000 0.331 350 Y C -0.376 175.649 175.900 0.208 0.000 0.996 350 Y CA -0.803 57.369 58.100 0.121 0.000 1.293 350 Y CB 1.003 39.557 38.460 0.157 0.000 1.092 350 Y HN 0.313 nan 8.280 nan 0.000 0.524 351 L N -0.123 121.252 121.223 0.252 0.000 2.322 351 L HA 0.887 5.226 4.340 -0.001 0.000 0.279 351 L C 0.392 177.467 176.870 0.342 0.000 1.036 351 L CA -0.202 54.865 54.840 0.377 0.000 0.807 351 L CB 1.811 44.001 42.059 0.218 0.000 1.226 351 L HN 0.411 nan 8.230 nan 0.000 0.433 352 S N 0.417 116.322 115.700 0.342 0.000 4.163 352 S HA 0.300 4.769 4.470 -0.001 0.000 0.164 352 S C 0.335 174.762 174.600 -0.288 0.000 0.896 352 S CA 0.041 58.230 58.200 -0.018 0.000 1.125 352 S CB 0.076 63.255 63.200 -0.035 0.000 1.698 352 S HN 0.599 nan 8.310 nan 0.000 0.817 353 S N 2.023 117.352 115.700 -0.619 0.000 2.669 353 S HA 0.593 5.063 4.470 -0.001 0.000 0.315 353 S C -1.748 172.406 174.600 -0.742 0.000 1.106 353 S CA -0.568 57.343 58.200 -0.482 0.000 1.107 353 S CB -0.010 63.061 63.200 -0.214 0.000 0.990 353 S HN 0.514 nan 8.310 nan 0.000 0.471 354 H N 3.046 122.176 119.070 0.099 0.000 2.600 354 H HA 0.459 5.014 4.556 -0.001 0.000 0.357 354 H C -0.273 175.220 175.328 0.274 0.000 1.106 354 H CA -0.678 55.480 56.048 0.183 0.000 1.193 354 H CB 1.445 31.323 29.762 0.194 0.000 1.594 354 H HN 0.454 nan 8.280 nan 0.000 0.526 355 R N 1.036 121.727 120.500 0.319 0.000 2.494 355 R HA 0.590 4.929 4.340 -0.001 0.000 0.305 355 R C -0.143 176.176 176.300 0.032 0.000 0.959 355 R CA -0.510 55.690 56.100 0.166 0.000 0.864 355 R CB 1.719 31.996 30.300 -0.038 0.000 1.159 355 R HN 0.848 nan 8.270 nan 0.000 0.446 356 G N 0.989 109.696 108.800 -0.154 0.000 3.105 356 G HA2 0.578 4.537 3.960 -0.001 0.000 0.277 356 G HA3 0.578 4.537 3.960 -0.001 0.000 0.277 356 G C -1.499 173.101 174.900 -0.500 0.000 1.375 356 G CA -0.387 44.360 45.100 -0.588 0.000 0.962 356 G HN 0.532 nan 8.290 nan 0.000 0.541 357 V N -1.499 118.104 119.914 -0.517 0.000 2.876 357 V HA 0.778 4.898 4.120 -0.001 0.000 0.312 357 V C -1.019 174.883 176.094 -0.320 0.000 1.085 357 V CA -1.095 61.000 62.300 -0.341 0.000 0.945 357 V CB 1.739 33.387 31.823 -0.292 0.000 1.017 357 V HN 0.642 nan 8.190 nan 0.000 0.428 358 I N 5.084 125.524 120.570 -0.218 0.000 2.328 358 I HA 0.759 4.928 4.170 -0.001 0.000 0.287 358 I C 0.265 176.324 176.117 -0.097 0.000 1.012 358 I CA -0.438 60.762 61.300 -0.166 0.000 1.195 358 I CB 1.416 39.340 38.000 -0.126 0.000 1.350 358 I HN 0.921 nan 8.210 nan 0.000 0.464 359 A N 4.797 127.568 122.820 -0.081 0.000 2.353 359 A HA 0.507 4.826 4.320 -0.001 0.000 0.299 359 A C -0.292 177.258 177.584 -0.058 0.000 1.089 359 A CA -0.427 51.587 52.037 -0.039 0.000 0.736 359 A CB 0.638 19.651 19.000 0.022 0.000 1.195 359 A HN 0.805 nan 8.150 nan 0.000 0.447 360 D N 1.930 122.310 120.400 -0.034 0.000 2.718 360 D HA -0.174 4.466 4.640 -0.001 0.000 0.242 360 D C 0.407 176.684 176.300 -0.039 0.000 1.123 360 D CA 1.571 55.553 54.000 -0.031 0.000 0.690 360 D CB -0.795 39.986 40.800 -0.032 0.000 1.059 360 D HN 0.891 nan 8.370 nan 0.000 0.429 361 N N -0.352 118.326 118.700 -0.037 0.000 2.741 361 N HA -0.254 4.485 4.740 -0.001 0.000 0.251 361 N C -0.268 175.217 175.510 -0.042 0.000 1.112 361 N CA 1.718 54.748 53.050 -0.033 0.000 0.750 361 N CB -0.451 38.023 38.487 -0.021 0.000 1.119 361 N HN 0.776 nan 8.380 nan 0.000 0.561 362 Q N -0.762 118.998 119.800 -0.066 0.000 2.433 362 Q HA 0.765 5.104 4.340 -0.001 0.000 0.279 362 Q C -1.525 174.403 176.000 -0.120 0.000 1.105 362 Q CA -0.561 55.194 55.803 -0.079 0.000 0.815 362 Q CB 1.794 30.467 28.738 -0.108 0.000 1.403 362 Q HN 0.246 nan 8.270 nan 0.000 0.435 363 A N 2.854 125.601 122.820 -0.121 0.000 2.353 363 A HA 0.579 4.898 4.320 -0.001 0.000 0.299 363 A C -1.324 176.103 177.584 -0.261 0.000 1.089 363 A CA -0.647 51.213 52.037 -0.295 0.000 0.736 363 A CB 1.148 19.959 19.000 -0.315 0.000 1.195 363 A HN 0.660 nan 8.150 nan 0.000 0.447 364 K N 1.189 121.373 120.400 -0.360 0.000 2.123 364 K HA 0.632 4.952 4.320 -0.001 0.000 0.248 364 K C -1.371 175.084 176.600 -0.242 0.000 0.969 364 K CA -0.533 55.657 56.287 -0.161 0.000 0.882 364 K CB 1.594 34.023 32.500 -0.119 0.000 1.080 364 K HN 0.717 nan 8.250 nan 0.000 0.441 365 W N 0.067 121.399 121.300 0.054 0.000 3.425 365 W HA 0.365 5.024 4.660 -0.001 0.000 0.318 365 W C -1.367 175.186 176.519 0.057 0.000 1.201 365 W CA -0.821 56.560 57.345 0.059 0.000 1.212 365 W CB 1.901 31.395 29.460 0.057 0.000 1.355 365 W HN 0.598 nan 8.180 nan 0.000 0.515 366 A N 3.014 126.012 122.820 0.297 0.000 2.249 366 A HA 0.761 5.081 4.320 -0.001 0.000 0.314 366 A C -1.126 176.491 177.584 0.055 0.000 1.290 366 A CA -0.363 51.803 52.037 0.214 0.000 0.893 366 A CB 0.952 20.105 19.000 0.255 0.000 1.165 366 A HN 0.268 nan 8.150 nan 0.000 0.530 367 V N 5.210 125.115 119.914 -0.014 0.000 2.733 367 V HA 0.422 4.541 4.120 -0.001 0.000 0.306 367 V C -2.445 173.627 176.094 -0.037 0.000 1.084 367 V CA -1.623 60.574 62.300 -0.172 0.000 0.905 367 V CB 2.545 34.191 31.823 -0.296 0.000 1.010 367 V HN 0.845 nan 8.190 nan 0.000 0.424 368 P HA 0.136 nan 4.420 nan 0.000 0.264 368 P C -0.426 176.929 177.300 0.092 0.000 1.193 368 P CA 0.408 63.523 63.100 0.026 0.000 0.763 368 P CB 0.561 32.386 31.700 0.209 0.000 0.810 369 T N -0.753 113.823 114.554 0.037 0.000 2.886 369 T HA 0.518 4.867 4.350 -0.001 0.000 0.292 369 T C 0.037 174.752 174.700 0.024 0.000 1.012 369 T CA -0.697 61.426 62.100 0.038 0.000 0.982 369 T CB 1.018 69.866 68.868 -0.032 0.000 1.018 369 T HN 0.421 nan 8.240 nan 0.000 0.451 370 T N 1.467 116.066 114.554 0.074 0.000 2.913 370 T HA 0.707 5.056 4.350 -0.001 0.000 0.287 370 T C -0.144 174.569 174.700 0.021 0.000 1.008 370 T CA -1.025 61.107 62.100 0.054 0.000 1.067 370 T CB 0.765 69.689 68.868 0.092 0.000 0.996 370 T HN 0.802 nan 8.240 nan 0.000 0.513 371 R N 0.547 121.078 120.500 0.051 0.000 2.744 371 R HA 0.445 4.785 4.340 -0.001 0.000 0.279 371 R C 1.673 178.029 176.300 0.093 0.000 0.977 371 R CA -0.493 55.638 56.100 0.052 0.000 0.906 371 R CB 1.577 31.898 30.300 0.035 0.000 1.197 371 R HN 0.945 nan 8.270 nan 0.000 0.463 372 T N -2.100 112.491 114.554 0.062 0.000 2.665 372 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 372 T C 1.125 175.867 174.700 0.070 0.000 1.035 372 T CA 1.767 63.898 62.100 0.052 0.000 1.151 372 T CB -0.324 68.564 68.868 0.033 0.000 0.862 372 T HN 0.753 nan 8.240 nan 0.000 0.438 373 D N 2.541 123.005 120.400 0.106 0.000 2.504 373 D HA -0.032 4.607 4.640 -0.001 0.000 0.243 373 D C 1.023 177.406 176.300 0.138 0.000 1.203 373 D CA 0.183 54.248 54.000 0.108 0.000 0.847 373 D CB -0.422 40.451 40.800 0.122 0.000 0.973 373 D HN 0.639 nan 8.370 nan 0.000 0.490 374 D N 0.332 120.824 120.400 0.154 0.000 2.269 374 D HA -0.186 4.454 4.640 -0.001 0.000 0.208 374 D C 1.516 177.771 176.300 -0.075 0.000 0.963 374 D CA 0.552 54.622 54.000 0.116 0.000 0.864 374 D CB 0.113 41.011 40.800 0.165 0.000 0.936 374 D HN 0.328 nan 8.370 nan 0.000 0.505 375 K N 0.539 120.917 120.400 -0.037 0.000 2.056 375 K HA 0.058 4.377 4.320 -0.001 0.000 0.205 375 K C 2.436 179.005 176.600 -0.053 0.000 1.035 375 K CA 0.171 56.431 56.287 -0.044 0.000 0.955 375 K CB -0.242 32.248 32.500 -0.017 0.000 0.769 375 K HN 0.090 nan 8.250 nan 0.000 0.447 376 L N 0.921 122.124 121.223 -0.032 0.000 2.189 376 L HA -0.200 4.139 4.340 -0.001 0.000 0.214 376 L C 1.972 178.806 176.870 -0.059 0.000 1.097 376 L CA 1.341 56.163 54.840 -0.029 0.000 0.764 376 L CB -0.012 42.043 42.059 -0.006 0.000 0.900 376 L HN 0.211 nan 8.230 nan 0.000 0.436 377 R N -0.794 119.633 120.500 -0.122 0.000 2.146 377 R HA 0.214 4.553 4.340 -0.001 0.000 0.206 377 R C 1.009 177.128 176.300 -0.302 0.000 1.049 377 R CA 0.606 56.580 56.100 -0.210 0.000 1.029 377 R CB 0.080 30.205 30.300 -0.291 0.000 0.949 377 R HN 0.366 nan 8.270 nan 0.000 0.471 378 M N 1.593 120.982 119.600 -0.353 0.000 2.876 378 M HA 0.143 4.622 4.480 -0.001 0.000 0.367 378 M C 0.907 177.163 176.300 -0.074 0.000 1.242 378 M CA 0.106 55.252 55.300 -0.257 0.000 0.889 378 M CB 0.674 33.041 32.600 -0.389 0.000 1.353 378 M HN 0.140 nan 8.290 nan 0.000 0.511 379 E N 0.240 120.414 120.200 -0.043 0.000 2.076 379 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 379 E C 1.571 178.212 176.600 0.068 0.000 0.979 379 E CA 1.986 58.403 56.400 0.027 0.000 0.807 379 E CB -0.251 29.453 29.700 0.007 0.000 0.761 379 E HN 0.426 nan 8.360 nan 0.000 0.454 380 T N -0.854 113.719 114.554 0.031 0.000 2.894 380 T HA -0.090 4.259 4.350 -0.001 0.000 0.258 380 T C 2.299 177.018 174.700 0.032 0.000 1.043 380 T CA 0.681 62.796 62.100 0.024 0.000 1.141 380 T CB -0.642 68.228 68.868 0.003 0.000 0.873 380 T HN 0.403 nan 8.240 nan 0.000 0.449 381 c N 0.692 119.315 118.600 0.039 0.000 2.410 381 c HA 0.029 4.598 4.570 -0.001 0.000 0.281 381 c C 2.233 176.390 174.090 0.112 0.000 1.318 381 c CA 0.488 56.846 56.329 0.049 0.000 1.776 381 c CB -2.117 40.415 42.510 0.037 0.000 1.942 381 c HN 0.543 nan 8.230 nan 0.000 0.508 382 F N 1.127 121.068 119.950 -0.015 0.000 2.270 382 F HA 0.107 4.633 4.527 -0.001 0.000 0.295 382 F C 2.429 178.228 175.800 -0.003 0.000 1.087 382 F CA 1.626 59.627 58.000 0.002 0.000 1.365 382 F CB -0.715 38.286 39.000 0.000 0.000 1.056 382 F HN 0.253 nan 8.300 nan 0.000 0.506 383 Q N -0.117 119.648 119.800 -0.058 0.000 2.046 383 Q HA -0.243 4.096 4.340 -0.001 0.000 0.200 383 Q C 2.302 178.217 176.000 -0.143 0.000 0.975 383 Q CA 1.856 57.572 55.803 -0.144 0.000 0.836 383 Q CB -0.300 28.416 28.738 -0.037 0.000 0.896 383 Q HN 0.528 nan 8.270 nan 0.000 0.428 384 Q N -0.074 119.680 119.800 -0.076 0.000 2.020 384 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 384 Q C 2.018 177.969 176.000 -0.082 0.000 0.982 384 Q CA 1.443 57.209 55.803 -0.061 0.000 0.838 384 Q CB -0.169 28.550 28.738 -0.032 0.000 0.899 384 Q HN 0.398 nan 8.270 nan 0.000 0.423 385 A N -0.323 122.449 122.820 -0.080 0.000 1.978 385 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 385 A C 2.136 179.625 177.584 -0.158 0.000 1.170 385 A CA 1.444 53.436 52.037 -0.074 0.000 0.636 385 A CB -0.786 18.214 19.000 -0.001 0.000 0.810 385 A HN 0.604 nan 8.150 nan 0.000 0.448 386 c N -0.787 117.636 118.600 -0.296 0.000 2.522 386 c HA 0.120 4.690 4.570 -0.001 0.000 0.271 386 c C 2.428 176.398 174.090 -0.200 0.000 1.425 386 c CA 0.717 56.842 56.329 -0.339 0.000 1.751 386 c CB -0.709 41.470 42.510 -0.552 0.000 1.775 386 c HN 0.497 nan 8.230 nan 0.000 0.557 387 K N 0.801 121.117 120.400 -0.140 0.000 2.284 387 K HA 0.114 4.433 4.320 -0.001 0.000 0.198 387 K C 1.540 178.103 176.600 -0.061 0.000 1.048 387 K CA 1.022 57.256 56.287 -0.090 0.000 0.987 387 K CB -0.021 32.438 32.500 -0.068 0.000 0.800 387 K HN 0.521 nan 8.250 nan 0.000 0.486 388 G N 0.377 109.145 108.800 -0.053 0.000 2.754 388 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.210 388 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.210 388 G C 1.229 176.127 174.900 -0.003 0.000 2.092 388 G CA 0.073 45.163 45.100 -0.018 0.000 0.766 388 G HN 0.077 nan 8.290 nan 0.000 0.745 389 K N 0.036 120.449 120.400 0.022 0.000 2.032 389 K HA 0.021 4.340 4.320 -0.001 0.000 0.209 389 K C 1.971 178.569 176.600 -0.003 0.000 1.048 389 K CA 0.978 57.307 56.287 0.071 0.000 0.927 389 K CB -0.345 32.213 32.500 0.096 0.000 0.712 389 K HN 0.241 nan 8.250 nan 0.000 0.441 390 I N 2.629 123.161 120.570 -0.064 0.000 3.749 390 I HA -0.061 4.109 4.170 -0.001 0.000 0.314 390 I C 1.745 177.727 176.117 -0.224 0.000 1.278 390 I CA 0.479 61.688 61.300 -0.152 0.000 1.158 390 I CB -1.250 36.696 38.000 -0.089 0.000 1.018 390 I HN 0.434 nan 8.210 nan 0.000 0.435 391 Q N 2.610 122.295 119.800 -0.192 0.000 2.118 391 Q HA -0.259 4.081 4.340 -0.001 0.000 0.211 391 Q C 1.732 177.612 176.000 -0.198 0.000 0.998 391 Q CA 2.969 58.673 55.803 -0.165 0.000 0.872 391 Q CB -0.132 28.550 28.738 -0.093 0.000 0.925 391 Q HN 0.460 nan 8.270 nan 0.000 0.414 392 A N 0.797 123.428 122.820 -0.315 0.000 2.014 392 A HA 0.240 4.559 4.320 -0.001 0.000 0.210 392 A C 1.994 179.423 177.584 -0.257 0.000 1.188 392 A CA -0.000 51.876 52.037 -0.268 0.000 0.731 392 A CB -0.086 18.743 19.000 -0.285 0.000 0.858 392 A HN 0.333 nan 8.150 nan 0.000 0.464 393 L N 0.254 121.253 121.223 -0.374 0.000 2.949 393 L HA -0.071 4.269 4.340 -0.001 0.000 0.263 393 L C 0.696 177.537 176.870 -0.050 0.000 1.190 393 L CA -0.240 54.483 54.840 -0.196 0.000 1.022 393 L CB -1.087 40.856 42.059 -0.192 0.000 1.313 393 L HN 0.554 nan 8.230 nan 0.000 0.413 394 c N -1.785 116.779 118.600 -0.060 0.000 3.115 394 c HA 0.042 4.611 4.570 -0.001 0.000 0.281 394 c C 0.856 174.964 174.090 0.029 0.000 2.312 394 c CA -0.384 55.947 56.329 0.003 0.000 1.650 394 c CB -0.125 42.278 42.510 -0.177 0.000 1.514 394 c HN 0.597 nan 8.230 nan 0.000 0.707 395 E N 3.445 123.630 120.200 -0.024 0.000 2.608 395 E HA 0.028 4.377 4.350 -0.001 0.000 0.259 395 E C -0.620 175.990 176.600 0.016 0.000 0.951 395 E CA 0.599 56.997 56.400 -0.004 0.000 0.945 395 E CB -0.232 29.453 29.700 -0.025 0.000 0.916 395 E HN 0.538 nan 8.360 nan 0.000 0.477 396 N N 1.189 119.908 118.700 0.032 0.000 2.746 396 N HA -0.097 4.642 4.740 -0.001 0.000 0.250 396 N C -2.256 173.288 175.510 0.057 0.000 1.055 396 N CA 0.771 53.844 53.050 0.038 0.000 0.699 396 N CB -1.518 36.985 38.487 0.027 0.000 0.919 396 N HN 0.593 nan 8.380 nan 0.000 0.548 397 P HA 0.078 nan 4.420 nan 0.000 0.269 397 P C 0.517 177.881 177.300 0.107 0.000 1.209 397 P CA 0.300 63.465 63.100 0.108 0.000 0.776 397 P CB 1.064 32.838 31.700 0.123 0.000 0.876 398 E N 1.231 121.516 120.200 0.143 0.000 2.514 398 E HA 0.057 4.407 4.350 -0.001 0.000 0.215 398 E C -0.371 176.363 176.600 0.222 0.000 0.946 398 E CA -0.502 55.984 56.400 0.143 0.000 1.038 398 E CB 0.168 29.937 29.700 0.116 0.000 1.069 398 E HN 0.378 nan 8.360 nan 0.000 0.503 399 W N 1.764 123.076 121.300 0.020 0.000 2.387 399 W HA 0.457 5.117 4.660 -0.001 0.000 0.310 399 W C 1.025 177.517 176.519 -0.045 0.000 1.181 399 W CA -0.432 56.911 57.345 -0.003 0.000 1.333 399 W CB 0.161 29.617 29.460 -0.007 0.000 1.286 399 W HN 0.185 nan 8.180 nan 0.000 0.455 400 A N 8.467 131.284 122.820 -0.005 0.000 1.865 400 A HA -0.331 3.989 4.320 -0.001 0.000 0.244 400 A C -0.100 177.247 177.584 -0.395 0.000 1.984 400 A CA 2.778 54.720 52.037 -0.158 0.000 0.785 400 A CB -2.199 16.784 19.000 -0.028 0.000 0.849 400 A HN 0.601 nan 8.150 nan 0.000 0.501 401 P HA -0.160 nan 4.420 nan 0.000 0.216 401 P C 1.647 178.641 177.300 -0.509 0.000 1.150 401 P CA 1.603 64.181 63.100 -0.870 0.000 0.843 401 P CB -0.292 30.422 31.700 -1.645 0.000 0.787 402 L N -0.433 120.528 121.223 -0.437 0.000 2.083 402 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 402 L C 2.597 179.418 176.870 -0.082 0.000 1.083 402 L CA 1.506 56.241 54.840 -0.175 0.000 0.752 402 L CB -0.840 41.231 42.059 0.020 0.000 0.899 402 L HN -0.048 nan 8.230 nan 0.000 0.433 403 K N -0.211 120.148 120.400 -0.068 0.000 2.515 403 K HA -0.116 4.204 4.320 -0.001 0.000 0.196 403 K C 0.179 176.758 176.600 -0.036 0.000 1.038 403 K CA 0.641 56.916 56.287 -0.020 0.000 0.967 403 K CB 0.014 32.513 32.500 -0.001 0.000 0.780 403 K HN 0.279 nan 8.250 nan 0.000 0.483 404 D N 0.582 120.933 120.400 -0.082 0.000 2.501 404 D HA 0.042 4.681 4.640 -0.001 0.000 0.226 404 D C -0.548 175.707 176.300 -0.075 0.000 1.198 404 D CA -0.029 53.930 54.000 -0.067 0.000 0.830 404 D CB 0.154 40.909 40.800 -0.075 0.000 1.014 404 D HN 0.081 nan 8.370 nan 0.000 0.496 405 N N 1.754 120.413 118.700 -0.069 0.000 2.708 405 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 405 N C -0.405 175.021 175.510 -0.139 0.000 1.017 405 N CA 0.666 53.676 53.050 -0.067 0.000 0.742 405 N CB -0.735 37.749 38.487 -0.004 0.000 0.943 405 N HN 0.236 nan 8.380 nan 0.000 0.539 406 R N 0.456 120.834 120.500 -0.205 0.000 2.346 406 R HA 0.417 4.757 4.340 -0.001 0.000 0.311 406 R C 0.396 176.524 176.300 -0.286 0.000 0.983 406 R CA -0.888 55.088 56.100 -0.207 0.000 0.880 406 R CB 0.753 30.939 30.300 -0.191 0.000 1.100 406 R HN 0.055 nan 8.270 nan 0.000 0.453 407 I N 5.682 126.124 120.570 -0.212 0.000 2.281 407 I HA 0.200 4.370 4.170 -0.001 0.000 0.293 407 I C -1.972 174.169 176.117 0.041 0.000 1.085 407 I CA -2.103 59.086 61.300 -0.185 0.000 1.257 407 I CB 0.582 38.485 38.000 -0.162 0.000 1.430 407 I HN 0.227 nan 8.210 nan 0.000 0.489 408 P HA 0.179 nan 4.420 nan 0.000 0.271 408 P C -0.322 177.094 177.300 0.194 0.000 1.218 408 P CA -0.158 62.966 63.100 0.040 0.000 0.780 408 P CB 0.839 32.522 31.700 -0.029 0.000 0.901 409 S N 1.535 117.280 115.700 0.076 0.000 2.801 409 S HA 0.566 5.035 4.470 -0.001 0.000 0.312 409 S C -1.144 173.473 174.600 0.029 0.000 1.112 409 S CA -0.501 57.716 58.200 0.029 0.000 0.943 409 S CB 0.449 63.360 63.200 -0.482 0.000 1.269 409 S HN 0.217 nan 8.310 nan 0.000 0.558 410 Y N 0.262 120.589 120.300 0.045 0.000 2.342 410 Y HA 0.636 5.186 4.550 -0.001 0.000 0.338 410 Y C 0.812 176.800 175.900 0.147 0.000 0.965 410 Y CA -0.368 57.834 58.100 0.171 0.000 1.159 410 Y CB 1.376 40.006 38.460 0.285 0.000 1.157 410 Y HN 0.974 nan 8.280 nan 0.000 0.486 411 G N 2.040 110.938 108.800 0.163 0.000 2.356 411 G HA2 0.536 4.495 3.960 -0.001 0.000 0.322 411 G HA3 0.536 4.495 3.960 -0.001 0.000 0.322 411 G C -1.454 173.551 174.900 0.175 0.000 1.125 411 G CA -0.629 44.525 45.100 0.090 0.000 0.885 411 G HN 0.423 nan 8.290 nan 0.000 0.467 412 V N 3.863 123.889 119.914 0.187 0.000 2.304 412 V HA 0.271 4.390 4.120 -0.001 0.000 0.278 412 V C 0.043 176.222 176.094 0.140 0.000 1.018 412 V CA -0.496 61.939 62.300 0.226 0.000 0.814 412 V CB 0.932 32.968 31.823 0.355 0.000 1.021 412 V HN 0.581 nan 8.190 nan 0.000 0.440 413 L N 4.885 126.206 121.223 0.163 0.000 2.281 413 L HA 0.527 4.866 4.340 -0.001 0.000 0.285 413 L C 0.294 177.302 176.870 0.229 0.000 1.074 413 L CA 0.349 55.281 54.840 0.153 0.000 0.817 413 L CB 1.082 43.231 42.059 0.150 0.000 1.168 413 L HN 0.642 nan 8.230 nan 0.000 0.434 414 S N 2.599 118.381 115.700 0.136 0.000 2.526 414 S HA 0.824 5.293 4.470 -0.001 0.000 0.293 414 S C -0.565 174.096 174.600 0.101 0.000 1.092 414 S CA -0.863 57.401 58.200 0.107 0.000 0.980 414 S CB 2.240 65.447 63.200 0.012 0.000 1.048 414 S HN 0.309 nan 8.310 nan 0.000 0.483 415 V N -0.315 119.665 119.914 0.110 0.000 2.623 415 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 415 V C -1.007 175.110 176.094 0.039 0.000 1.054 415 V CA -0.861 61.494 62.300 0.092 0.000 0.882 415 V CB 1.781 33.702 31.823 0.164 0.000 1.002 415 V HN 0.894 nan 8.190 nan 0.000 0.424 416 D N 4.038 124.449 120.400 0.018 0.000 2.312 416 D HA 0.349 4.988 4.640 -0.001 0.000 0.252 416 D C -0.036 176.269 176.300 0.008 0.000 1.150 416 D CA -0.134 53.866 54.000 0.000 0.000 0.870 416 D CB 1.585 42.383 40.800 -0.004 0.000 1.153 416 D HN 0.648 nan 8.370 nan 0.000 0.457 417 L N 3.480 124.703 121.223 0.000 0.000 3.096 417 L HA 0.158 4.497 4.340 -0.001 0.000 0.247 417 L C 1.296 178.162 176.870 -0.006 0.000 1.321 417 L CA -0.302 54.538 54.840 0.000 0.000 1.044 417 L CB 0.129 42.188 42.059 0.000 0.000 1.434 417 L HN 0.339 nan 8.230 nan 0.000 0.533 418 S N -1.221 114.476 115.700 -0.005 0.000 2.526 418 S HA 0.174 4.643 4.470 -0.001 0.000 0.220 418 S C 1.164 175.762 174.600 -0.004 0.000 1.017 418 S CA -0.238 57.959 58.200 -0.005 0.000 0.930 418 S CB 0.234 63.431 63.200 -0.005 0.000 0.856 418 S HN 0.414 nan 8.310 nan 0.000 0.497 419 L N 0.901 122.122 121.223 -0.003 0.000 4.491 419 L HA -0.245 4.094 4.340 -0.001 0.000 0.433 419 L C 1.129 177.998 176.870 -0.001 0.000 1.135 419 L CA 1.146 55.985 54.840 -0.002 0.000 0.971 419 L CB -2.557 39.499 42.059 -0.005 0.000 1.949 419 L HN 0.425 nan 8.230 nan 0.000 0.953 420 T N -1.317 113.237 114.554 -0.001 0.000 3.055 420 T HA 0.191 4.541 4.350 -0.001 0.000 0.265 420 T C 0.552 175.252 174.700 0.000 0.000 1.111 420 T CA 1.147 63.247 62.100 -0.000 0.000 1.118 420 T CB 0.140 69.008 68.868 -0.001 0.000 0.909 420 T HN 0.409 nan 8.240 nan 0.000 0.501 421 V N -0.921 118.993 119.914 0.001 0.000 2.969 421 V HA 0.448 4.567 4.120 -0.001 0.000 0.304 421 V C -0.999 175.097 176.094 0.003 0.000 1.192 421 V CA -1.986 60.315 62.300 0.002 0.000 0.962 421 V CB 1.831 33.654 31.823 0.001 0.000 1.045 421 V HN 0.391 nan 8.190 nan 0.000 0.428 422 E N 3.748 123.950 120.200 0.004 0.000 3.048 422 E HA -0.048 4.302 4.350 -0.001 0.000 0.280 422 E C -0.556 176.048 176.600 0.008 0.000 0.905 422 E CA 0.231 56.635 56.400 0.006 0.000 0.977 422 E CB 0.255 29.958 29.700 0.006 0.000 0.954 422 E HN 0.627 nan 8.360 nan 0.000 0.500 423 L N 2.903 124.133 121.223 0.012 0.000 2.361 423 L HA 0.178 4.518 4.340 -0.001 0.000 0.278 423 L C 0.473 177.353 176.870 0.017 0.000 1.113 423 L CA 0.329 55.178 54.840 0.015 0.000 0.849 423 L CB 0.298 42.367 42.059 0.018 0.000 1.155 423 L HN 0.549 nan 8.230 nan 0.000 0.452 424 K N 4.423 124.831 120.400 0.013 0.000 2.501 424 K HA 0.478 4.797 4.320 -0.001 0.000 0.252 424 K C -1.064 175.538 176.600 0.003 0.000 0.934 424 K CA -0.636 55.653 56.287 0.004 0.000 0.797 424 K CB 1.636 34.133 32.500 -0.004 0.000 1.270 424 K HN 0.466 nan 8.250 nan 0.000 0.431 425 I N 4.969 125.529 120.570 -0.018 0.000 2.256 425 I HA 0.162 4.331 4.170 -0.001 0.000 0.294 425 I C -0.015 176.069 176.117 -0.055 0.000 1.127 425 I CA -0.503 60.779 61.300 -0.031 0.000 1.247 425 I CB 0.500 38.442 38.000 -0.097 0.000 1.460 425 I HN 0.347 nan 8.210 nan 0.000 0.511 426 K N 6.281 126.668 120.400 -0.022 0.000 2.326 426 K HA 0.509 4.829 4.320 -0.001 0.000 0.275 426 K C -0.416 176.166 176.600 -0.030 0.000 1.018 426 K CA -0.212 56.057 56.287 -0.029 0.000 0.962 426 K CB 1.929 34.422 32.500 -0.013 0.000 0.953 426 K HN 0.537 nan 8.250 nan 0.000 0.475 427 I N 0.478 121.017 120.570 -0.051 0.000 2.619 427 I HA 0.545 4.715 4.170 -0.001 0.000 0.292 427 I C -1.553 174.520 176.117 -0.074 0.000 1.100 427 I CA -0.478 60.790 61.300 -0.054 0.000 1.043 427 I CB 1.784 39.728 38.000 -0.094 0.000 1.239 427 I HN 0.759 nan 8.210 nan 0.000 0.420 428 A N 4.713 127.486 122.820 -0.078 0.000 2.479 428 A HA 0.950 5.269 4.320 -0.001 0.000 0.296 428 A C -0.916 176.445 177.584 -0.372 0.000 1.121 428 A CA -0.170 51.741 52.037 -0.209 0.000 0.743 428 A CB 1.892 20.800 19.000 -0.153 0.000 1.323 428 A HN 0.882 nan 8.150 nan 0.000 0.415 429 S N -1.158 114.116 115.700 -0.711 0.000 2.688 429 S HA 0.962 5.431 4.470 -0.001 0.000 0.275 429 S C -0.342 173.628 174.600 -1.050 0.000 1.175 429 S CA -0.262 57.498 58.200 -0.732 0.000 0.818 429 S CB 1.282 64.259 63.200 -0.372 0.000 1.157 429 S HN 2.551 nan 8.310 nan 0.000 0.482 430 G N -0.245 108.258 108.800 -0.495 0.000 2.404 430 G HA2 0.481 4.441 3.960 -0.001 0.000 0.298 430 G HA3 0.481 4.441 3.960 -0.001 0.000 0.298 430 G C -1.526 173.373 174.900 -0.002 0.000 1.577 430 G CA -0.961 44.029 45.100 -0.182 0.000 0.847 430 G HN 0.537 nan 8.290 nan 0.000 0.598 431 F N 0.255 120.354 119.950 0.248 0.000 2.368 431 F HA 0.797 5.323 4.527 -0.001 0.000 0.315 431 F C 1.346 177.250 175.800 0.173 0.000 1.145 431 F CA 1.078 59.232 58.000 0.256 0.000 1.095 431 F CB 1.843 40.952 39.000 0.182 0.000 1.286 431 F HN 0.876 nan 8.300 nan 0.000 0.530 432 G N -0.121 108.895 108.800 0.360 0.000 2.562 432 G HA2 0.425 4.384 3.960 -0.001 0.000 0.190 432 G HA3 0.425 4.384 3.960 -0.001 0.000 0.190 432 G C -3.084 171.957 174.900 0.235 0.000 1.196 432 G CA -0.758 44.411 45.100 0.115 0.000 0.986 432 G HN 0.305 nan 8.290 nan 0.000 0.512 433 P HA 0.391 nan 4.420 nan 0.000 0.271 433 P C -0.268 177.283 177.300 0.418 0.000 1.238 433 P CA -0.338 62.947 63.100 0.309 0.000 0.794 433 P CB 0.355 32.206 31.700 0.253 0.000 0.959 434 L N 1.030 122.476 121.223 0.371 0.000 2.464 434 L HA 0.203 4.543 4.340 -0.001 0.000 0.264 434 L C 0.408 177.506 176.870 0.380 0.000 1.199 434 L CA 0.636 55.698 54.840 0.369 0.000 0.818 434 L CB -0.286 41.975 42.059 0.336 0.000 1.102 434 L HN 0.225 nan 8.230 nan 0.000 0.473 435 I N 0.719 121.492 120.570 0.337 0.000 2.411 435 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 435 I C 0.180 176.517 176.117 0.366 0.000 1.012 435 I CA -0.138 61.349 61.300 0.311 0.000 1.119 435 I CB 1.458 39.593 38.000 0.225 0.000 1.261 435 I HN 0.694 nan 8.210 nan 0.000 0.448 436 T N 0.826 115.597 114.554 0.362 0.000 3.023 436 T HA 0.209 4.559 4.350 -0.001 0.000 0.253 436 T C 0.124 175.037 174.700 0.354 0.000 1.038 436 T CA 0.068 62.387 62.100 0.364 0.000 0.962 436 T CB -0.287 68.737 68.868 0.260 0.000 1.018 436 T HN 0.791 nan 8.240 nan 0.000 0.521 437 H N -2.249 116.729 119.070 -0.154 0.000 2.990 437 H HA 0.662 5.218 4.556 -0.001 0.000 0.336 437 H C -0.481 174.104 175.328 -1.239 0.000 1.306 437 H CA -1.519 54.167 56.048 -0.603 0.000 1.118 437 H CB 1.287 30.869 29.762 -0.300 0.000 1.856 437 H HN 0.019 nan 8.280 nan 0.000 0.538 438 G N 0.290 108.032 108.800 -1.764 0.000 4.766 438 G HA2 0.247 4.206 3.960 -0.001 0.000 0.331 438 G HA3 0.247 4.206 3.960 -0.001 0.000 0.331 438 G C -0.114 174.389 174.900 -0.662 0.000 1.473 438 G CA -0.355 43.965 45.100 -1.299 0.000 1.076 438 G HN 0.510 nan 8.290 nan 0.000 0.544 439 S N -0.093 115.205 115.700 -0.669 0.000 2.461 439 S HA 0.405 4.875 4.470 -0.001 0.000 0.228 439 S C 1.295 175.767 174.600 -0.214 0.000 1.005 439 S CA 0.842 58.848 58.200 -0.322 0.000 0.942 439 S CB 0.196 63.277 63.200 -0.199 0.000 0.776 439 S HN 1.275 nan 8.310 nan 0.000 0.514 440 G N 0.311 108.986 108.800 -0.209 0.000 2.361 440 G HA2 0.340 4.300 3.960 -0.001 0.000 0.305 440 G HA3 0.340 4.300 3.960 -0.001 0.000 0.305 440 G C -1.618 173.314 174.900 0.054 0.000 1.367 440 G CA -0.818 44.206 45.100 -0.126 0.000 0.951 440 G HN 0.115 nan 8.290 nan 0.000 0.615 441 M N 1.676 121.427 119.600 0.252 0.000 2.213 441 M HA 0.327 4.806 4.480 -0.001 0.000 0.243 441 M C -1.742 174.769 176.300 0.351 0.000 0.979 441 M CA -0.683 54.805 55.300 0.314 0.000 1.037 441 M CB 1.180 33.956 32.600 0.294 0.000 2.200 441 M HN 0.535 nan 8.290 nan 0.000 0.465 442 D N 3.688 124.239 120.400 0.252 0.000 2.294 442 D HA 0.575 5.214 4.640 -0.001 0.000 0.250 442 D C -0.877 175.484 176.300 0.102 0.000 1.058 442 D CA -0.058 54.019 54.000 0.127 0.000 0.950 442 D CB 2.049 42.883 40.800 0.056 0.000 1.158 442 D HN 0.588 nan 8.370 nan 0.000 0.453 443 L N 1.813 122.972 121.223 -0.107 0.000 2.404 443 L HA 0.325 4.664 4.340 -0.001 0.000 0.272 443 L C -1.263 175.445 176.870 -0.269 0.000 0.980 443 L CA -0.631 54.199 54.840 -0.017 0.000 0.836 443 L CB 0.832 42.921 42.059 0.049 0.000 1.238 443 L HN 0.323 nan 8.230 nan 0.000 0.408 444 Y N 2.147 122.496 120.300 0.083 0.000 2.631 444 Y HA 0.468 5.018 4.550 -0.001 0.000 0.328 444 Y C 0.131 175.920 175.900 -0.185 0.000 1.118 444 Y CA -0.636 57.472 58.100 0.013 0.000 1.206 444 Y CB 1.587 40.147 38.460 0.166 0.000 1.337 444 Y HN 0.391 nan 8.280 nan 0.000 0.515 445 K N 0.403 120.766 120.400 -0.063 0.000 2.106 445 K HA 0.626 4.946 4.320 -0.001 0.000 0.246 445 K C -0.309 176.352 176.600 0.101 0.000 0.987 445 K CA -0.380 55.721 56.287 -0.310 0.000 0.904 445 K CB 1.038 33.369 32.500 -0.281 0.000 1.071 445 K HN 0.829 nan 8.250 nan 0.000 0.453 446 S N 0.535 116.235 115.700 -0.000 0.000 2.921 446 S HA 0.368 4.838 4.470 -0.001 0.000 0.315 446 S C 0.005 174.640 174.600 0.058 0.000 1.087 446 S CA -0.880 57.368 58.200 0.080 0.000 0.877 446 S CB 0.826 63.762 63.200 -0.439 0.000 1.340 446 S HN 0.715 nan 8.310 nan 0.000 0.622 447 N N 0.293 118.973 118.700 -0.033 0.000 2.200 447 N HA 0.169 4.908 4.740 -0.001 0.000 0.224 447 N C -0.970 174.363 175.510 -0.296 0.000 1.179 447 N CA 0.050 53.016 53.050 -0.141 0.000 0.877 447 N CB 0.139 38.527 38.487 -0.165 0.000 1.072 447 N HN 0.543 nan 8.380 nan 0.000 0.519 448 H N 1.809 120.861 119.070 -0.030 0.000 2.623 448 H HA 0.211 4.766 4.556 -0.001 0.000 0.299 448 H C 0.893 176.185 175.328 -0.059 0.000 1.052 448 H CA -0.488 55.520 56.048 -0.068 0.000 1.231 448 H CB 0.973 30.646 29.762 -0.148 0.000 1.389 448 H HN 0.092 nan 8.280 nan 0.000 0.469 449 N N 3.151 121.884 118.700 0.055 0.000 2.268 449 N HA -0.333 4.407 4.740 -0.001 0.000 0.180 449 N C 0.607 176.081 175.510 -0.060 0.000 0.826 449 N CA 2.153 55.209 53.050 0.009 0.000 0.913 449 N CB -0.336 38.133 38.487 -0.031 0.000 1.033 449 N HN 0.603 nan 8.380 nan 0.000 0.919 450 N N -0.445 118.133 118.700 -0.203 0.000 2.338 450 N HA 0.282 5.021 4.740 -0.001 0.000 0.251 450 N C -0.967 174.323 175.510 -0.366 0.000 1.199 450 N CA -0.402 52.329 53.050 -0.531 0.000 0.879 450 N CB 0.460 38.475 38.487 -0.787 0.000 1.159 450 N HN 0.063 nan 8.380 nan 0.000 0.514 451 V N -0.057 119.807 119.914 -0.083 0.000 2.823 451 V HA 0.535 4.654 4.120 -0.001 0.000 0.312 451 V C -1.250 174.894 176.094 0.082 0.000 1.072 451 V CA -0.831 61.410 62.300 -0.100 0.000 0.937 451 V CB 1.643 33.291 31.823 -0.290 0.000 1.013 451 V HN -0.005 nan 8.190 nan 0.000 0.430 452 Y N 0.362 120.515 120.300 -0.245 0.000 2.576 452 Y HA 0.553 5.103 4.550 -0.001 0.000 0.346 452 Y C -0.939 174.777 175.900 -0.306 0.000 1.018 452 Y CA -2.226 55.739 58.100 -0.224 0.000 1.050 452 Y CB 2.097 40.538 38.460 -0.031 0.000 1.280 452 Y HN 0.705 nan 8.280 nan 0.000 0.474 453 W N 4.768 126.182 121.300 0.190 0.000 2.367 453 W HA 0.547 5.206 4.660 -0.001 0.000 0.329 453 W C -0.423 176.223 176.519 0.212 0.000 1.066 453 W CA -0.400 57.038 57.345 0.154 0.000 1.435 453 W CB 0.632 30.183 29.460 0.151 0.000 1.296 453 W HN 0.194 nan 8.180 nan 0.000 0.401 454 L N 5.845 127.311 121.223 0.406 0.000 2.260 454 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 454 L C 0.496 177.596 176.870 0.384 0.000 1.057 454 L CA 0.074 55.127 54.840 0.355 0.000 0.811 454 L CB 0.608 42.846 42.059 0.299 0.000 1.184 454 L HN 0.388 nan 8.230 nan 0.000 0.429 455 T N 3.410 118.191 114.554 0.379 0.000 2.926 455 T HA 0.708 5.057 4.350 -0.001 0.000 0.289 455 T C -0.499 174.374 174.700 0.289 0.000 1.054 455 T CA -0.695 61.610 62.100 0.342 0.000 1.015 455 T CB 1.736 70.815 68.868 0.352 0.000 1.167 455 T HN 0.496 nan 8.240 nan 0.000 0.526 456 I N 2.429 123.147 120.570 0.246 0.000 2.607 456 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 456 I C -2.465 173.750 176.117 0.164 0.000 1.129 456 I CA -2.642 58.764 61.300 0.176 0.000 1.042 456 I CB 3.136 41.238 38.000 0.171 0.000 1.242 456 I HN 0.558 nan 8.210 nan 0.000 0.421 457 P HA 0.246 nan 4.420 nan 0.000 0.272 457 P C -2.729 174.687 177.300 0.194 0.000 1.230 457 P CA -1.593 61.586 63.100 0.133 0.000 0.788 457 P CB -0.138 31.623 31.700 0.101 0.000 0.949 458 P HA 0.122 nan 4.420 nan 0.000 0.269 458 P C 0.179 177.529 177.300 0.083 0.000 1.209 458 P CA 0.218 63.358 63.100 0.066 0.000 0.776 458 P CB 0.114 31.803 31.700 -0.018 0.000 0.876 459 M N 4.328 123.841 119.600 -0.144 0.000 2.135 459 M HA 0.108 4.587 4.480 -0.001 0.000 0.345 459 M C 0.601 176.832 176.300 -0.114 0.000 1.340 459 M CA 0.023 55.150 55.300 -0.289 0.000 1.162 459 M CB -0.954 31.155 32.600 -0.819 0.000 1.570 459 M HN 0.296 nan 8.290 nan 0.000 0.454 460 K N 3.074 123.452 120.400 -0.037 0.000 5.335 460 K HA -0.328 3.991 4.320 -0.001 0.000 0.272 460 K C 0.586 177.161 176.600 -0.042 0.000 0.665 460 K CA 3.098 59.367 56.287 -0.031 0.000 0.885 460 K CB -1.102 31.381 32.500 -0.028 0.000 0.784 460 K HN 0.953 nan 8.250 nan 0.000 0.859 461 N N -1.186 117.485 118.700 -0.048 0.000 2.039 461 N HA 0.167 4.906 4.740 -0.001 0.000 0.228 461 N C 0.825 176.295 175.510 -0.065 0.000 1.369 461 N CA 0.044 53.056 53.050 -0.064 0.000 0.806 461 N CB 0.455 38.904 38.487 -0.063 0.000 1.190 461 N HN 0.144 nan 8.380 nan 0.000 0.506 462 L N 1.200 122.405 121.223 -0.030 0.000 2.035 462 L HA 0.371 4.710 4.340 -0.001 0.000 0.207 462 L C 1.627 178.507 176.870 0.016 0.000 1.173 462 L CA 0.739 55.602 54.840 0.039 0.000 0.852 462 L CB -0.866 41.278 42.059 0.143 0.000 0.946 462 L HN 0.154 nan 8.230 nan 0.000 0.483 463 A N 0.399 123.249 122.820 0.051 0.000 2.281 463 A HA 0.418 4.738 4.320 -0.001 0.000 0.271 463 A C 0.004 177.560 177.584 -0.047 0.000 1.196 463 A CA -0.135 51.921 52.037 0.032 0.000 0.807 463 A CB 0.081 19.072 19.000 -0.016 0.000 1.138 463 A HN 0.427 nan 8.150 nan 0.000 0.506 464 L N -2.768 118.438 121.223 -0.028 0.000 2.305 464 L HA 0.914 5.253 4.340 -0.001 0.000 0.261 464 L C 0.525 177.369 176.870 -0.043 0.000 1.100 464 L CA -0.682 54.114 54.840 -0.074 0.000 1.073 464 L CB 0.633 42.619 42.059 -0.122 0.000 1.656 464 L HN 0.754 nan 8.230 nan 0.000 0.536 465 G N -0.306 108.404 108.800 -0.150 0.000 2.616 465 G HA2 0.502 4.461 3.960 -0.001 0.000 0.268 465 G HA3 0.502 4.461 3.960 -0.001 0.000 0.268 465 G C -0.952 173.987 174.900 0.065 0.000 1.213 465 G CA -0.406 44.649 45.100 -0.075 0.000 0.926 465 G HN 0.450 nan 8.290 nan 0.000 0.523 466 V N 0.357 120.396 119.914 0.208 0.000 2.808 466 V HA 0.415 4.535 4.120 -0.001 0.000 0.308 466 V C -0.562 175.737 176.094 0.343 0.000 1.099 466 V CA -0.446 62.061 62.300 0.345 0.000 0.920 466 V CB 1.932 33.940 31.823 0.308 0.000 1.014 466 V HN 0.626 nan 8.190 nan 0.000 0.425 467 I N 4.403 125.188 120.570 0.359 0.000 2.439 467 I HA 0.453 4.623 4.170 -0.001 0.000 0.283 467 I C -0.117 176.201 176.117 0.335 0.000 1.023 467 I CA -0.131 61.349 61.300 0.300 0.000 1.100 467 I CB 1.504 39.603 38.000 0.165 0.000 1.238 467 I HN 0.687 nan 8.210 nan 0.000 0.445 468 N N 2.825 121.726 118.700 0.335 0.000 2.741 468 N HA 0.650 5.389 4.740 -0.001 0.000 0.310 468 N C -0.694 174.956 175.510 0.233 0.000 1.295 468 N CA -0.759 52.440 53.050 0.247 0.000 0.893 468 N CB 1.847 40.414 38.487 0.133 0.000 1.247 468 N HN 0.497 nan 8.380 nan 0.000 0.596 469 T N -1.020 113.566 114.554 0.055 0.000 2.848 469 T HA 0.488 4.838 4.350 -0.001 0.000 0.285 469 T C -1.023 173.602 174.700 -0.125 0.000 0.995 469 T CA -0.758 61.285 62.100 -0.096 0.000 0.970 469 T CB 0.912 69.647 68.868 -0.221 0.000 0.976 469 T HN 0.261 nan 8.240 nan 0.000 0.441 470 L N 2.671 123.836 121.223 -0.097 0.000 2.272 470 L HA 0.598 4.937 4.340 -0.001 0.000 0.289 470 L C -0.373 176.426 176.870 -0.119 0.000 1.032 470 L CA -0.056 54.705 54.840 -0.132 0.000 0.810 470 L CB 0.774 42.820 42.059 -0.022 0.000 1.205 470 L HN 0.782 nan 8.230 nan 0.000 0.422 471 E N 5.247 125.315 120.200 -0.219 0.000 2.199 471 E HA 0.288 4.637 4.350 -0.001 0.000 0.269 471 E C -0.731 175.757 176.600 -0.186 0.000 0.899 471 E CA -0.410 55.839 56.400 -0.251 0.000 0.772 471 E CB 1.432 30.960 29.700 -0.288 0.000 1.155 471 E HN 0.746 nan 8.360 nan 0.000 0.408 472 W N 1.712 122.874 121.300 -0.229 0.000 4.019 472 W HA 0.162 4.821 4.660 -0.001 0.000 0.212 472 W C 1.319 177.790 176.519 -0.080 0.000 0.900 472 W CA -0.187 57.069 57.345 -0.148 0.000 2.352 472 W CB -0.886 28.477 29.460 -0.163 0.000 1.066 472 W HN 0.449 nan 8.180 nan 0.000 0.765 473 I N 3.142 123.420 120.570 -0.487 0.000 2.300 473 I HA -0.199 3.970 4.170 -0.001 0.000 0.252 473 I C -0.682 175.289 176.117 -0.244 0.000 1.119 473 I CA 1.717 62.804 61.300 -0.355 0.000 1.384 473 I CB -1.573 35.977 38.000 -0.750 0.000 1.062 473 I HN -0.133 nan 8.210 nan 0.000 0.426 474 P HA -0.065 nan 4.420 nan 0.000 0.217 474 P C -0.175 177.079 177.300 -0.077 0.000 1.154 474 P CA 0.759 63.754 63.100 -0.175 0.000 0.841 474 P CB 0.179 31.761 31.700 -0.197 0.000 0.788 475 R N -2.671 117.803 120.500 -0.044 0.000 4.584 475 R HA 0.033 4.373 4.340 -0.001 0.000 0.251 475 R C -1.597 174.761 176.300 0.097 0.000 0.957 475 R CA -0.732 55.399 56.100 0.050 0.000 1.195 475 R CB -0.678 29.649 30.300 0.044 0.000 1.233 475 R HN -0.079 nan 8.270 nan 0.000 0.630 476 F N 4.021 123.986 119.950 0.025 0.000 2.593 476 F HA 0.148 4.674 4.527 -0.001 0.000 0.393 476 F C -0.311 175.498 175.800 0.014 0.000 1.037 476 F CA 1.070 59.093 58.000 0.038 0.000 1.195 476 F CB 0.400 39.424 39.000 0.041 0.000 1.034 476 F HN 0.457 nan 8.300 nan 0.000 0.552 477 K N 5.839 126.020 120.400 -0.366 0.000 2.695 477 K HA 0.377 4.696 4.320 -0.001 0.000 0.255 477 K C -2.098 174.289 176.600 -0.356 0.000 1.016 477 K CA -0.511 55.643 56.287 -0.222 0.000 0.928 477 K CB 1.152 33.595 32.500 -0.096 0.000 1.235 477 K HN 0.326 nan 8.250 nan 0.000 0.467 478 V N 4.190 123.902 119.914 -0.337 0.000 2.364 478 V HA 0.539 4.659 4.120 -0.001 0.000 0.272 478 V C -0.508 175.454 176.094 -0.220 0.000 1.036 478 V CA -0.386 61.714 62.300 -0.333 0.000 0.880 478 V CB 1.129 32.659 31.823 -0.488 0.000 0.991 478 V HN 0.867 nan 8.190 nan 0.000 0.460 479 S N 6.940 122.537 115.700 -0.172 0.000 2.526 479 S HA 0.674 5.144 4.470 -0.001 0.000 0.293 479 S C -2.822 171.710 174.600 -0.114 0.000 1.092 479 S CA -1.664 56.455 58.200 -0.134 0.000 0.980 479 S CB 2.168 65.308 63.200 -0.099 0.000 1.048 479 S HN 0.546 nan 8.310 nan 0.000 0.483 480 P HA 0.056 nan 4.420 nan 0.000 0.270 480 P C -0.752 176.562 177.300 0.024 0.000 1.227 480 P CA 0.121 63.145 63.100 -0.127 0.000 0.788 480 P CB 0.484 31.972 31.700 -0.352 0.000 0.926 481 Y N 0.007 120.269 120.300 -0.063 0.000 2.557 481 Y HA 0.254 4.804 4.550 -0.001 0.000 0.275 481 Y C 0.142 175.963 175.900 -0.132 0.000 1.163 481 Y CA 0.261 58.342 58.100 -0.032 0.000 1.086 481 Y CB 0.873 39.407 38.460 0.124 0.000 1.338 481 Y HN 0.172 nan 8.280 nan 0.000 0.534 482 R N -0.248 120.135 120.500 -0.195 0.000 2.680 482 R HA 0.302 4.642 4.340 -0.001 0.000 0.269 482 R C -0.932 175.133 176.300 -0.392 0.000 1.026 482 R CA -0.501 55.245 56.100 -0.590 0.000 0.889 482 R CB 0.717 30.392 30.300 -1.042 0.000 1.241 482 R HN 0.253 nan 8.270 nan 0.000 0.463 483 F N -1.646 118.281 119.950 -0.039 0.000 3.084 483 F HA -0.249 4.278 4.527 -0.001 0.000 0.286 483 F C 0.470 176.297 175.800 0.044 0.000 0.855 483 F CA 1.292 59.289 58.000 -0.005 0.000 1.091 483 F CB -1.971 37.023 39.000 -0.010 0.000 1.177 483 F HN 0.443 nan 8.300 nan 0.000 0.542 484 T N 0.503 115.132 114.554 0.125 0.000 2.906 484 T HA 0.612 4.961 4.350 -0.001 0.000 0.302 484 T C -0.380 174.405 174.700 0.141 0.000 1.002 484 T CA -0.273 61.919 62.100 0.154 0.000 0.988 484 T CB 0.774 69.731 68.868 0.149 0.000 0.972 484 T HN 0.638 nan 8.240 nan 0.000 0.447 485 V N 5.322 125.326 119.914 0.151 0.000 2.455 485 V HA 0.652 4.772 4.120 -0.001 0.000 0.273 485 V C -2.332 173.849 176.094 0.146 0.000 1.045 485 V CA -1.945 60.433 62.300 0.130 0.000 0.976 485 V CB 0.369 32.258 31.823 0.111 0.000 0.993 485 V HN 0.702 nan 8.190 nan 0.000 0.475 486 P HA 0.335 nan 4.420 nan 0.000 0.282 486 P C -0.505 176.786 177.300 -0.015 0.000 1.262 486 P CA -0.307 62.832 63.100 0.065 0.000 0.773 486 P CB 1.179 32.944 31.700 0.107 0.000 0.879 487 I N 4.319 124.845 120.570 -0.072 0.000 2.396 487 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 487 I C 1.223 177.301 176.117 -0.064 0.000 1.056 487 I CA -0.516 60.755 61.300 -0.048 0.000 1.365 487 I CB 0.157 38.135 38.000 -0.037 0.000 1.407 487 I HN 0.207 nan 8.210 nan 0.000 0.509 488 K N 6.011 126.391 120.400 -0.033 0.000 2.380 488 K HA 0.001 4.320 4.320 -0.001 0.000 0.267 488 K C 0.689 177.272 176.600 -0.028 0.000 0.990 488 K CA -0.153 56.118 56.287 -0.027 0.000 0.946 488 K CB 0.246 32.739 32.500 -0.011 0.000 0.937 488 K HN 0.687 nan 8.250 nan 0.000 0.491 489 E N -0.538 119.648 120.200 -0.023 0.000 2.131 489 E HA -0.272 4.078 4.350 -0.001 0.000 0.166 489 E C -0.696 175.891 176.600 -0.022 0.000 1.514 489 E CA 0.856 57.245 56.400 -0.018 0.000 0.646 489 E CB -1.627 28.066 29.700 -0.011 0.000 1.051 489 E HN 0.539 nan 8.360 nan 0.000 0.315 490 A N 1.398 124.200 122.820 -0.030 0.000 2.637 490 A HA 0.589 4.908 4.320 -0.001 0.000 0.293 490 A C 1.619 179.191 177.584 -0.020 0.000 1.216 490 A CA 0.670 52.691 52.037 -0.027 0.000 0.956 490 A CB 0.288 19.264 19.000 -0.039 0.000 1.174 490 A HN 1.421 nan 8.150 nan 0.000 0.525 491 G N -1.691 107.101 108.800 -0.014 0.000 2.304 491 G HA2 0.114 4.074 3.960 -0.001 0.000 0.252 491 G HA3 0.114 4.074 3.960 -0.001 0.000 0.252 491 G C 1.100 175.999 174.900 -0.001 0.000 1.014 491 G CA 0.652 45.748 45.100 -0.006 0.000 0.619 491 G HN 2.150 nan 8.290 nan 0.000 0.525 492 G N -0.299 108.496 108.800 -0.008 0.000 2.364 492 G HA2 0.541 4.501 3.960 -0.001 0.000 0.286 492 G HA3 0.541 4.501 3.960 -0.001 0.000 0.286 492 G C -1.466 173.423 174.900 -0.019 0.000 1.241 492 G CA 0.565 45.667 45.100 0.003 0.000 0.887 492 G HN 1.005 nan 8.290 nan 0.000 0.484 493 D N -0.228 120.184 120.400 0.019 0.000 2.398 493 D HA 0.309 4.948 4.640 -0.001 0.000 0.250 493 D C 0.100 176.344 176.300 -0.094 0.000 1.287 493 D CA -0.310 53.691 54.000 0.002 0.000 0.992 493 D CB 0.461 41.423 40.800 0.270 0.000 1.071 493 D HN 0.569 nan 8.370 nan 0.000 0.514 494 c N 5.937 124.351 118.600 -0.311 0.000 2.281 494 c HA 0.415 4.984 4.570 -0.001 0.000 0.323 494 c C -0.873 172.981 174.090 -0.393 0.000 1.270 494 c CA -0.523 55.693 56.329 -0.187 0.000 1.559 494 c CB -0.364 42.095 42.510 -0.084 0.000 2.239 494 c HN 0.662 nan 8.230 nan 0.000 0.488 495 H N 4.188 123.319 119.070 0.101 0.000 2.589 495 H HA 0.702 5.257 4.556 -0.001 0.000 0.351 495 H C -0.164 175.250 175.328 0.143 0.000 1.074 495 H CA -0.193 55.919 56.048 0.107 0.000 1.203 495 H CB 1.964 31.785 29.762 0.099 0.000 1.558 495 H HN 0.861 nan 8.280 nan 0.000 0.522 496 A N 4.139 127.097 122.820 0.229 0.000 2.384 496 A HA 0.616 4.935 4.320 -0.001 0.000 0.312 496 A C -2.669 175.041 177.584 0.210 0.000 1.113 496 A CA -1.942 50.224 52.037 0.215 0.000 0.779 496 A CB 1.274 20.370 19.000 0.161 0.000 1.307 496 A HN 0.348 nan 8.150 nan 0.000 0.436 497 P HA 0.099 nan 4.420 nan 0.000 0.271 497 P C -0.271 177.138 177.300 0.183 0.000 1.233 497 P CA 0.423 63.645 63.100 0.203 0.000 0.795 497 P CB 0.312 32.127 31.700 0.192 0.000 0.936 498 T N 1.490 116.149 114.554 0.176 0.000 2.910 498 T HA 0.108 4.457 4.350 -0.001 0.000 0.323 498 T C 0.413 175.209 174.700 0.160 0.000 1.091 498 T CA 0.082 62.277 62.100 0.159 0.000 0.960 498 T CB -0.451 68.505 68.868 0.148 0.000 1.024 498 T HN 0.311 nan 8.240 nan 0.000 0.509 499 Y N 4.871 125.192 120.300 0.034 0.000 2.109 499 Y HA 0.141 4.690 4.550 -0.001 0.000 0.281 499 Y C 0.930 176.831 175.900 0.003 0.000 1.113 499 Y CA 0.374 58.479 58.100 0.009 0.000 1.098 499 Y CB -0.297 38.170 38.460 0.012 0.000 0.996 499 Y HN 0.447 nan 8.280 nan 0.000 0.485 500 L N 1.520 122.643 121.223 -0.166 0.000 3.177 500 L HA -0.170 4.170 4.340 -0.001 0.000 0.640 500 L C -2.151 174.354 176.870 -0.608 0.000 1.018 500 L CA 0.277 54.955 54.840 -0.269 0.000 1.288 500 L CB -0.532 41.442 42.059 -0.142 0.000 1.594 500 L HN 0.358 nan 8.230 nan 0.000 0.796 501 P HA -0.071 nan 4.420 nan 0.000 0.217 501 P C 1.404 178.564 177.300 -0.233 0.000 1.154 501 P CA 1.807 64.596 63.100 -0.518 0.000 0.841 501 P CB 0.115 31.715 31.700 -0.166 0.000 0.790 502 A N 1.218 123.958 122.820 -0.134 0.000 1.903 502 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 502 A C 1.720 179.260 177.584 -0.073 0.000 1.191 502 A CA 1.575 53.572 52.037 -0.066 0.000 0.638 502 A CB -1.087 17.898 19.000 -0.025 0.000 0.823 502 A HN 0.177 nan 8.150 nan 0.000 0.451 503 E N 0.391 120.529 120.200 -0.104 0.000 2.411 503 E HA 0.247 4.596 4.350 -0.001 0.000 0.228 503 E C -0.162 176.361 176.600 -0.128 0.000 1.169 503 E CA -0.081 56.258 56.400 -0.101 0.000 1.421 503 E CB -0.170 29.476 29.700 -0.090 0.000 1.333 503 E HN 0.505 nan 8.360 nan 0.000 0.434 504 V N -1.884 117.950 119.914 -0.133 0.000 2.863 504 V HA 0.475 4.594 4.120 -0.001 0.000 0.307 504 V C 0.163 176.200 176.094 -0.095 0.000 1.061 504 V CA -0.847 61.376 62.300 -0.128 0.000 1.024 504 V CB 2.141 33.886 31.823 -0.131 0.000 1.049 504 V HN -0.074 nan 8.190 nan 0.000 0.471 505 D N 1.871 122.216 120.400 -0.091 0.000 2.505 505 D HA 0.500 5.139 4.640 -0.001 0.000 0.249 505 D C 0.899 177.160 176.300 -0.064 0.000 1.082 505 D CA 0.134 54.085 54.000 -0.081 0.000 0.839 505 D CB 2.210 42.951 40.800 -0.099 0.000 1.317 505 D HN 0.752 nan 8.370 nan 0.000 0.497 506 G N 2.607 111.375 108.800 -0.053 0.000 2.484 506 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 506 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 506 G C 0.958 175.828 174.900 -0.050 0.000 1.130 506 G CA 0.372 45.447 45.100 -0.043 0.000 0.784 506 G HN 0.503 nan 8.290 nan 0.000 0.543 507 D N -0.081 120.282 120.400 -0.063 0.000 2.162 507 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 507 D C 1.559 177.823 176.300 -0.060 0.000 0.964 507 D CA 0.161 54.116 54.000 -0.075 0.000 0.847 507 D CB -0.197 40.547 40.800 -0.093 0.000 0.988 507 D HN 0.129 nan 8.370 nan 0.000 0.480 508 V N 2.678 122.558 119.914 -0.057 0.000 2.458 508 V HA -0.064 4.055 4.120 -0.001 0.000 0.287 508 V C 0.943 177.030 176.094 -0.012 0.000 1.009 508 V CA 0.353 62.635 62.300 -0.031 0.000 1.091 508 V CB 0.550 32.343 31.823 -0.051 0.000 0.960 508 V HN -0.040 nan 8.190 nan 0.000 0.476 509 K N 5.660 126.079 120.400 0.033 0.000 2.244 509 K HA 0.380 4.700 4.320 -0.001 0.000 0.200 509 K C 0.183 176.756 176.600 -0.045 0.000 1.052 509 K CA 0.591 56.866 56.287 -0.020 0.000 0.980 509 K CB 0.361 32.822 32.500 -0.065 0.000 0.838 509 K HN 0.618 nan 8.250 nan 0.000 0.481 510 L N -0.123 121.093 121.223 -0.013 0.000 2.409 510 L HA 0.342 4.681 4.340 -0.001 0.000 0.255 510 L C -1.106 175.775 176.870 0.018 0.000 1.027 510 L CA -0.571 54.257 54.840 -0.020 0.000 0.834 510 L CB 2.660 44.679 42.059 -0.067 0.000 1.426 510 L HN -0.152 nan 8.230 nan 0.000 0.411 511 S N 0.144 115.856 115.700 0.020 0.000 2.532 511 S HA 0.476 4.945 4.470 -0.001 0.000 0.299 511 S C -0.418 174.213 174.600 0.052 0.000 1.105 511 S CA -0.631 57.591 58.200 0.036 0.000 1.018 511 S CB 1.891 65.112 63.200 0.035 0.000 1.021 511 S HN 0.688 nan 8.310 nan 0.000 0.483 512 S N 3.169 118.907 115.700 0.063 0.000 2.640 512 S HA 0.330 4.799 4.470 -0.001 0.000 0.262 512 S C 0.427 175.092 174.600 0.108 0.000 1.232 512 S CA -0.832 57.422 58.200 0.089 0.000 0.988 512 S CB 0.013 63.276 63.200 0.104 0.000 1.034 512 S HN 0.818 nan 8.310 nan 0.000 0.569 513 N N -0.184 118.596 118.700 0.133 0.000 2.294 513 N HA 0.091 4.830 4.740 -0.001 0.000 0.248 513 N C -0.922 174.700 175.510 0.186 0.000 1.300 513 N CA -0.480 52.663 53.050 0.155 0.000 0.925 513 N CB 0.106 38.701 38.487 0.179 0.000 1.188 513 N HN 0.659 nan 8.380 nan 0.000 0.512 514 L N 0.953 122.307 121.223 0.219 0.000 2.301 514 L HA 0.275 4.614 4.340 -0.001 0.000 0.278 514 L C -0.391 176.608 176.870 0.216 0.000 1.022 514 L CA -0.780 54.187 54.840 0.211 0.000 0.854 514 L CB 1.237 43.406 42.059 0.183 0.000 1.226 514 L HN 0.392 nan 8.230 nan 0.000 0.429 515 V N 6.400 126.387 119.914 0.121 0.000 2.465 515 V HA 0.406 4.525 4.120 -0.001 0.000 0.279 515 V C 0.123 175.996 176.094 -0.367 0.000 1.045 515 V CA -0.269 61.922 62.300 -0.181 0.000 0.938 515 V CB 1.539 33.391 31.823 0.048 0.000 0.986 515 V HN 0.519 nan 8.190 nan 0.000 0.467 516 I N 7.481 127.488 120.570 -0.938 0.000 2.304 516 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 516 I C -0.035 175.902 176.117 -0.299 0.000 1.018 516 I CA -0.399 60.615 61.300 -0.478 0.000 1.260 516 I CB 1.315 39.026 38.000 -0.482 0.000 1.390 516 I HN 0.475 nan 8.210 nan 0.000 0.475 517 L N 8.838 129.997 121.223 -0.106 0.000 2.367 517 L HA 0.245 4.584 4.340 -0.001 0.000 0.275 517 L C -2.088 174.792 176.870 0.016 0.000 1.129 517 L CA -1.644 53.184 54.840 -0.021 0.000 0.839 517 L CB 0.240 42.299 42.059 0.000 0.000 1.133 517 L HN 0.270 nan 8.230 nan 0.000 0.453 518 P HA 0.130 nan 4.420 nan 0.000 0.264 518 P C -0.145 177.197 177.300 0.071 0.000 1.236 518 P CA 0.150 63.298 63.100 0.081 0.000 0.811 518 P CB 0.709 32.467 31.700 0.097 0.000 0.840 519 G N 2.018 110.861 108.800 0.071 0.000 2.682 519 G HA2 0.155 4.114 3.960 -0.001 0.000 0.290 519 G HA3 0.155 4.114 3.960 -0.001 0.000 0.290 519 G C 0.180 175.119 174.900 0.066 0.000 1.425 519 G CA -0.390 44.746 45.100 0.060 0.000 0.807 519 G HN 0.268 nan 8.290 nan 0.000 0.482 520 Q N -0.761 119.071 119.800 0.052 0.000 2.061 520 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 520 Q C -0.180 175.861 176.000 0.069 0.000 0.984 520 Q CA 1.660 57.492 55.803 0.048 0.000 0.846 520 Q CB -0.009 28.751 28.738 0.036 0.000 0.902 520 Q HN 0.631 nan 8.270 nan 0.000 0.421 521 D N 0.100 120.545 120.400 0.075 0.000 2.192 521 D HA 0.247 4.886 4.640 -0.001 0.000 0.246 521 D C -0.965 175.394 176.300 0.098 0.000 1.042 521 D CA -0.636 53.423 54.000 0.100 0.000 0.847 521 D CB 1.242 42.094 40.800 0.086 0.000 1.186 521 D HN -0.037 nan 8.370 nan 0.000 0.461 522 L N 2.149 123.442 121.223 0.116 0.000 2.806 522 L HA -0.125 4.214 4.340 -0.001 0.000 0.282 522 L C -0.588 176.325 176.870 0.071 0.000 1.166 522 L CA 1.221 56.069 54.840 0.014 0.000 0.969 522 L CB -0.505 41.516 42.059 -0.064 0.000 1.304 522 L HN 0.406 nan 8.230 nan 0.000 0.474 523 Q N 4.626 124.459 119.800 0.056 0.000 2.495 523 Q HA 0.729 5.069 4.340 -0.001 0.000 0.283 523 Q C -1.690 174.449 176.000 0.232 0.000 1.097 523 Q CA -0.764 55.107 55.803 0.112 0.000 0.836 523 Q CB 2.791 31.541 28.738 0.020 0.000 1.426 523 Q HN 0.728 nan 8.270 nan 0.000 0.459 524 Y N -3.745 116.525 120.300 -0.050 0.000 2.554 524 Y HA 0.543 5.092 4.550 -0.001 0.000 0.338 524 Y C -1.911 173.991 175.900 0.003 0.000 1.247 524 Y CA -1.199 56.866 58.100 -0.059 0.000 1.255 524 Y CB 0.229 38.662 38.460 -0.045 0.000 1.346 524 Y HN 0.301 nan 8.280 nan 0.000 0.481 525 V N 3.738 123.682 119.914 0.050 0.000 2.962 525 V HA 0.862 4.982 4.120 -0.001 0.000 0.313 525 V C -0.915 175.266 176.094 0.146 0.000 1.099 525 V CA -0.735 61.576 62.300 0.018 0.000 0.971 525 V CB 1.879 33.684 31.823 -0.029 0.000 1.028 525 V HN 1.037 nan 8.190 nan 0.000 0.430 526 L N 1.593 122.919 121.223 0.172 0.000 2.556 526 L HA 1.067 5.406 4.340 -0.001 0.000 0.257 526 L C -0.602 176.368 176.870 0.166 0.000 0.955 526 L CA -0.681 54.275 54.840 0.193 0.000 0.850 526 L CB 1.471 43.644 42.059 0.191 0.000 1.398 526 L HN 0.816 nan 8.230 nan 0.000 0.412 527 A N 0.656 123.523 122.820 0.078 0.000 2.299 527 A HA 0.945 5.264 4.320 -0.001 0.000 0.332 527 A C -0.292 177.269 177.584 -0.037 0.000 1.131 527 A CA -0.300 51.662 52.037 -0.125 0.000 0.844 527 A CB 1.571 20.345 19.000 -0.377 0.000 1.251 527 A HN 0.960 nan 8.150 nan 0.000 0.486 528 T N -0.720 113.778 114.554 -0.094 0.000 2.903 528 T HA 0.502 4.851 4.350 -0.001 0.000 0.299 528 T C -2.062 172.596 174.700 -0.069 0.000 1.093 528 T CA -0.138 61.957 62.100 -0.009 0.000 1.002 528 T CB 0.991 69.917 68.868 0.098 0.000 1.127 528 T HN 0.580 nan 8.240 nan 0.000 0.488 529 Y N 4.074 124.291 120.300 -0.138 0.000 2.587 529 Y HA 0.503 5.052 4.550 -0.001 0.000 0.328 529 Y C -0.568 175.237 175.900 -0.158 0.000 0.980 529 Y CA -1.295 56.706 58.100 -0.164 0.000 1.272 529 Y CB 0.202 38.581 38.460 -0.135 0.000 1.094 529 Y HN 0.739 nan 8.280 nan 0.000 0.503 530 D N 0.956 121.217 120.400 -0.232 0.000 2.457 530 D HA 0.325 4.964 4.640 -0.001 0.000 0.240 530 D C -0.183 175.940 176.300 -0.296 0.000 1.041 530 D CA -0.776 53.117 54.000 -0.179 0.000 0.861 530 D CB 1.741 42.456 40.800 -0.141 0.000 1.394 530 D HN 0.318 nan 8.370 nan 0.000 0.473 531 T N -1.397 113.004 114.554 -0.255 0.000 3.251 531 T HA 0.135 4.485 4.350 -0.001 0.000 0.259 531 T C 1.370 175.982 174.700 -0.146 0.000 0.998 531 T CA 0.058 61.977 62.100 -0.302 0.000 0.905 531 T CB -0.410 68.203 68.868 -0.426 0.000 1.067 531 T HN 0.427 nan 8.240 nan 0.000 0.569 532 S N 1.854 117.482 115.700 -0.120 0.000 2.368 532 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 532 S C 1.463 176.072 174.600 0.016 0.000 1.029 532 S CA -0.182 57.987 58.200 -0.052 0.000 0.988 532 S CB -0.341 62.832 63.200 -0.045 0.000 0.838 532 S HN 0.765 nan 8.310 nan 0.000 0.462 533 R N 0.347 120.836 120.500 -0.018 0.000 2.524 533 R HA 0.508 4.848 4.340 -0.001 0.000 0.236 533 R C 1.381 177.688 176.300 0.010 0.000 1.240 533 R CA -0.266 55.850 56.100 0.027 0.000 1.111 533 R CB -0.186 30.029 30.300 -0.142 0.000 1.436 533 R HN 0.059 nan 8.270 nan 0.000 0.573 534 V N 0.363 120.287 119.914 0.016 0.000 2.233 534 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 534 V C 0.469 176.574 176.094 0.019 0.000 1.050 534 V CA 1.853 64.162 62.300 0.015 0.000 1.010 534 V CB -0.791 31.031 31.823 -0.001 0.000 0.637 534 V HN 0.671 nan 8.190 nan 0.000 0.444 535 E N -0.836 119.348 120.200 -0.026 0.000 2.313 535 E HA 0.265 4.614 4.350 -0.001 0.000 0.276 535 E C -0.015 176.581 176.600 -0.007 0.000 1.031 535 E CA -0.096 56.276 56.400 -0.047 0.000 0.857 535 E CB 0.298 29.943 29.700 -0.091 0.000 1.040 535 E HN 0.551 nan 8.360 nan 0.000 0.408 536 H N 0.693 119.642 119.070 -0.203 0.000 2.730 536 H HA 0.484 5.039 4.556 -0.001 0.000 0.376 536 H C -0.246 174.816 175.328 -0.444 0.000 1.299 536 H CA -0.413 55.434 56.048 -0.334 0.000 1.447 536 H CB 0.888 30.456 29.762 -0.325 0.000 1.493 536 H HN 0.593 nan 8.280 nan 0.000 0.619 537 A N 0.788 123.291 122.820 -0.529 0.000 2.566 537 A HA 0.419 4.739 4.320 -0.001 0.000 0.290 537 A C -1.521 175.701 177.584 -0.602 0.000 1.071 537 A CA -0.657 51.093 52.037 -0.478 0.000 0.658 537 A CB 0.990 19.818 19.000 -0.287 0.000 1.285 537 A HN 0.377 nan 8.150 nan 0.000 0.427 538 V N 1.201 120.811 119.914 -0.507 0.000 2.334 538 V HA 0.487 4.606 4.120 -0.001 0.000 0.281 538 V C -0.365 175.462 176.094 -0.445 0.000 1.016 538 V CA -0.476 61.482 62.300 -0.569 0.000 0.832 538 V CB 1.045 32.319 31.823 -0.914 0.000 0.999 538 V HN 0.661 nan 8.190 nan 0.000 0.439 539 V N 5.629 125.292 119.914 -0.418 0.000 2.472 539 V HA 0.458 4.577 4.120 -0.001 0.000 0.290 539 V C -0.700 175.091 176.094 -0.505 0.000 1.037 539 V CA -0.715 61.358 62.300 -0.377 0.000 0.908 539 V CB 1.489 33.092 31.823 -0.367 0.000 0.985 539 V HN 0.696 nan 8.190 nan 0.000 0.454 540 Y N 3.252 123.376 120.300 -0.293 0.000 2.361 540 Y HA 0.553 5.102 4.550 -0.001 0.000 0.332 540 Y C -0.530 174.987 175.900 -0.639 0.000 1.101 540 Y CA -0.533 57.385 58.100 -0.303 0.000 1.137 540 Y CB 1.430 39.799 38.460 -0.152 0.000 1.207 540 Y HN 0.524 nan 8.280 nan 0.000 0.463 541 Y N 1.782 122.008 120.300 -0.124 0.000 2.464 541 Y HA 0.438 4.987 4.550 -0.001 0.000 0.326 541 Y C -0.629 174.881 175.900 -0.649 0.000 0.969 541 Y CA -1.130 56.700 58.100 -0.451 0.000 1.270 541 Y CB 1.013 39.223 38.460 -0.417 0.000 1.103 541 Y HN 0.244 nan 8.280 nan 0.000 0.491 542 V N 5.106 124.527 119.914 -0.821 0.000 2.368 542 V HA 0.205 4.324 4.120 -0.001 0.000 0.266 542 V C -0.671 174.960 176.094 -0.771 0.000 1.045 542 V CA -0.725 61.105 62.300 -0.783 0.000 0.899 542 V CB -0.363 30.808 31.823 -1.088 0.000 1.006 542 V HN 0.454 nan 8.190 nan 0.000 0.470 543 Y N 2.369 122.328 120.300 -0.569 0.000 2.429 543 Y HA 0.621 5.171 4.550 -0.001 0.000 0.342 543 Y C 0.477 176.050 175.900 -0.544 0.000 1.004 543 Y CA -0.931 56.794 58.100 -0.625 0.000 1.075 543 Y CB 2.359 40.249 38.460 -0.950 0.000 1.214 543 Y HN 0.510 nan 8.280 nan 0.000 0.455 544 S N 4.539 120.213 115.700 -0.043 0.000 2.381 544 S HA 0.340 4.809 4.470 -0.001 0.000 0.193 544 S C -2.364 172.266 174.600 0.051 0.000 1.287 544 S CA -1.289 56.915 58.200 0.007 0.000 1.199 544 S CB 0.633 63.844 63.200 0.019 0.000 1.214 544 S HN 0.346 nan 8.310 nan 0.000 0.444 545 P HA -0.069 nan 4.420 nan 0.000 0.217 545 P C 0.142 177.457 177.300 0.025 0.000 1.151 545 P CA 0.960 64.091 63.100 0.052 0.000 0.849 545 P CB 0.136 31.887 31.700 0.086 0.000 0.787 546 S N -0.603 115.127 115.700 0.051 0.000 2.576 546 S HA 0.199 4.668 4.470 -0.001 0.000 0.276 546 S C 0.862 175.474 174.600 0.019 0.000 1.339 546 S CA -0.303 57.922 58.200 0.041 0.000 1.039 546 S CB 0.225 63.459 63.200 0.056 0.000 0.902 546 S HN 0.033 nan 8.310 nan 0.000 0.516 547 R N 1.153 121.658 120.500 0.008 0.000 3.992 547 R HA -0.254 4.086 4.340 -0.001 0.000 0.330 547 R C 1.154 177.451 176.300 -0.006 0.000 0.242 547 R CA 1.675 57.771 56.100 -0.007 0.000 1.095 547 R CB -1.850 28.433 30.300 -0.029 0.000 1.002 547 R HN 0.667 nan 8.270 nan 0.000 0.559 548 S N -4.237 111.485 115.700 0.037 0.000 6.667 548 S HA 0.137 4.607 4.470 -0.001 0.000 0.084 548 S C -0.890 173.825 174.600 0.191 0.000 1.309 548 S CA 0.176 58.414 58.200 0.064 0.000 1.259 548 S CB -0.239 63.013 63.200 0.087 0.000 1.772 548 S HN 0.432 nan 8.310 nan 0.000 0.565 549 F N 3.586 123.537 119.950 0.002 0.000 2.425 549 F HA -0.059 4.467 4.527 -0.001 0.000 0.158 549 F C 0.306 176.139 175.800 0.056 0.000 1.120 549 F CA 0.779 58.790 58.000 0.018 0.000 0.747 549 F CB -1.540 37.461 39.000 0.003 0.000 0.558 549 F HN 0.082 nan 8.300 nan 0.000 0.805 550 S N 0.041 115.804 115.700 0.105 0.000 2.608 550 S HA 0.826 5.295 4.470 -0.001 0.000 0.291 550 S C -0.642 173.909 174.600 -0.082 0.000 1.146 550 S CA -0.432 57.748 58.200 -0.034 0.000 1.043 550 S CB 2.345 65.515 63.200 -0.050 0.000 1.037 550 S HN 0.363 nan 8.310 nan 0.000 0.520 551 Y N -0.842 119.250 120.300 -0.345 0.000 2.702 551 Y HA 0.696 5.245 4.550 -0.001 0.000 0.336 551 Y C -1.601 174.106 175.900 -0.322 0.000 1.203 551 Y CA -2.233 55.636 58.100 -0.385 0.000 1.072 551 Y CB 0.399 38.630 38.460 -0.382 0.000 1.327 551 Y HN 0.628 nan 8.280 nan 0.000 0.456 552 F N 0.829 120.638 119.950 -0.236 0.000 2.520 552 F HA 0.801 5.327 4.527 -0.001 0.000 0.322 552 F C -1.814 173.897 175.800 -0.148 0.000 1.103 552 F CA -1.486 56.235 58.000 -0.464 0.000 0.926 552 F CB 1.726 40.364 39.000 -0.604 0.000 1.154 552 F HN 0.639 nan 8.300 nan 0.000 0.453 553 Y N 4.915 125.168 120.300 -0.078 0.000 2.391 553 Y HA 0.572 5.121 4.550 -0.001 0.000 0.341 553 Y C -2.799 173.132 175.900 0.053 0.000 0.965 553 Y CA -2.783 55.322 58.100 0.009 0.000 1.067 553 Y CB 2.637 41.136 38.460 0.064 0.000 1.199 553 Y HN 0.465 nan 8.280 nan 0.000 0.450 554 P HA 0.187 nan 4.420 nan 0.000 0.293 554 P C -1.145 176.090 177.300 -0.107 0.000 1.313 554 P CA 0.055 62.971 63.100 -0.307 0.000 0.787 554 P CB 0.708 32.200 31.700 -0.347 0.000 0.910 555 F N 4.817 124.730 119.950 -0.063 0.000 2.310 555 F HA 0.344 4.870 4.527 -0.001 0.000 0.365 555 F C 0.729 176.444 175.800 -0.141 0.000 1.080 555 F CA -1.244 56.799 58.000 0.072 0.000 1.187 555 F CB 0.763 39.898 39.000 0.225 0.000 1.465 555 F HN 0.117 nan 8.300 nan 0.000 0.496 556 R N 5.406 125.987 120.500 0.134 0.000 2.538 556 R HA 0.172 4.511 4.340 -0.001 0.000 0.282 556 R C -0.711 175.614 176.300 0.043 0.000 1.009 556 R CA 0.090 56.183 56.100 -0.011 0.000 1.063 556 R CB 0.501 30.745 30.300 -0.092 0.000 0.945 556 R HN 0.628 nan 8.270 nan 0.000 0.414 557 L N 5.933 127.074 121.223 -0.136 0.000 2.292 557 L HA 0.253 4.593 4.340 -0.001 0.000 0.284 557 L C -1.049 175.718 176.870 -0.171 0.000 1.065 557 L CA -1.931 52.756 54.840 -0.255 0.000 0.806 557 L CB 1.473 43.264 42.059 -0.448 0.000 1.175 557 L HN 0.472 nan 8.230 nan 0.000 0.431 558 P HA -0.042 nan 4.420 nan 0.000 0.239 558 P C -0.049 177.203 177.300 -0.079 0.000 1.184 558 P CA 0.970 64.043 63.100 -0.044 0.000 0.760 558 P CB 0.024 31.753 31.700 0.049 0.000 0.884 559 I N -4.217 116.269 120.570 -0.141 0.000 3.457 559 I HA 0.626 4.795 4.170 -0.001 0.000 0.307 559 I C -0.674 175.291 176.117 -0.254 0.000 1.138 559 I CA -1.712 59.502 61.300 -0.142 0.000 0.974 559 I CB 2.030 39.992 38.000 -0.063 0.000 1.324 559 I HN -0.405 nan 8.210 nan 0.000 0.485 560 K N -0.207 120.042 120.400 -0.253 0.000 2.480 560 K HA 0.849 5.168 4.320 -0.001 0.000 0.258 560 K C -0.731 175.863 176.600 -0.011 0.000 0.990 560 K CA -0.778 55.254 56.287 -0.424 0.000 0.857 560 K CB 2.560 34.626 32.500 -0.723 0.000 1.384 560 K HN 1.106 nan 8.250 nan 0.000 0.446 561 G N -0.418 108.508 108.800 0.210 0.000 2.333 561 G HA2 0.240 4.199 3.960 -0.001 0.000 0.288 561 G HA3 0.240 4.199 3.960 -0.001 0.000 0.288 561 G C -1.943 173.022 174.900 0.108 0.000 1.286 561 G CA -0.792 44.390 45.100 0.136 0.000 0.865 561 G HN 0.278 nan 8.290 nan 0.000 0.506 562 V N 2.636 122.550 119.914 0.000 0.000 2.313 562 V HA 0.469 4.588 4.120 -0.001 0.000 0.278 562 V C -1.903 174.068 176.094 -0.206 0.000 1.017 562 V CA -1.361 60.876 62.300 -0.105 0.000 0.823 562 V CB 1.615 33.413 31.823 -0.042 0.000 1.010 562 V HN 0.596 nan 8.190 nan 0.000 0.443 563 P HA 0.097 nan 4.420 nan 0.000 0.264 563 P C 0.823 177.980 177.300 -0.238 0.000 1.236 563 P CA 0.325 63.139 63.100 -0.476 0.000 0.811 563 P CB 0.622 31.758 31.700 -0.940 0.000 0.840 564 I N 0.535 121.019 120.570 -0.143 0.000 3.645 564 I HA 0.312 4.482 4.170 -0.001 0.000 0.300 564 I C 0.470 176.537 176.117 -0.084 0.000 1.260 564 I CA 0.329 61.572 61.300 -0.096 0.000 1.365 564 I CB 0.281 38.228 38.000 -0.089 0.000 1.077 564 I HN 0.218 nan 8.210 nan 0.000 0.439 565 E N 1.482 121.636 120.200 -0.078 0.000 2.335 565 E HA 0.557 4.906 4.350 -0.001 0.000 0.280 565 E C -2.033 174.573 176.600 0.009 0.000 0.918 565 E CA -0.776 55.603 56.400 -0.035 0.000 0.765 565 E CB 2.891 32.570 29.700 -0.035 0.000 1.218 565 E HN 0.198 nan 8.360 nan 0.000 0.425 566 L N 3.502 124.748 121.223 0.038 0.000 2.528 566 L HA 0.430 4.770 4.340 -0.001 0.000 0.267 566 L C -1.794 175.145 176.870 0.115 0.000 0.961 566 L CA -0.174 54.721 54.840 0.091 0.000 0.866 566 L CB 1.703 43.802 42.059 0.067 0.000 1.248 566 L HN 0.480 nan 8.230 nan 0.000 0.404 567 Q N 3.179 123.090 119.800 0.185 0.000 2.394 567 Q HA 0.724 5.063 4.340 -0.001 0.000 0.273 567 Q C -1.524 174.657 176.000 0.301 0.000 1.089 567 Q CA -0.633 55.292 55.803 0.205 0.000 0.812 567 Q CB 3.229 32.064 28.738 0.161 0.000 1.353 567 Q HN 0.512 nan 8.270 nan 0.000 0.438 568 V N 0.979 121.067 119.914 0.291 0.000 3.078 568 V HA 0.582 4.702 4.120 -0.001 0.000 0.311 568 V C -1.571 174.726 176.094 0.338 0.000 1.138 568 V CA -0.567 61.937 62.300 0.340 0.000 1.007 568 V CB 2.492 34.509 31.823 0.324 0.000 1.045 568 V HN 0.903 nan 8.190 nan 0.000 0.432 569 E N 3.809 124.212 120.200 0.338 0.000 2.291 569 E HA 0.666 5.016 4.350 -0.001 0.000 0.276 569 E C -1.692 175.064 176.600 0.261 0.000 0.896 569 E CA -0.657 55.944 56.400 0.335 0.000 0.774 569 E CB 1.631 31.574 29.700 0.404 0.000 1.227 569 E HN 0.544 nan 8.360 nan 0.000 0.413 570 c N 2.340 121.082 118.600 0.237 0.000 2.971 570 c HA 0.890 5.460 4.570 -0.001 0.000 0.310 570 c C -1.337 172.888 174.090 0.226 0.000 1.285 570 c CA -0.748 55.625 56.329 0.074 0.000 1.593 570 c CB 0.738 43.228 42.510 -0.033 0.000 2.076 570 c HN 0.840 nan 8.230 nan 0.000 0.472 571 F N -1.181 118.878 119.950 0.181 0.000 2.690 571 F HA 0.557 5.084 4.527 -0.001 0.000 0.311 571 F C -0.340 175.614 175.800 0.256 0.000 1.111 571 F CA -0.859 57.261 58.000 0.200 0.000 1.003 571 F CB 0.006 39.139 39.000 0.221 0.000 1.283 571 F HN 0.524 nan 8.300 nan 0.000 0.442 572 T N -0.197 114.580 114.554 0.372 0.000 2.794 572 T HA 0.360 4.709 4.350 -0.001 0.000 0.296 572 T C -1.361 173.673 174.700 0.558 0.000 0.949 572 T CA -0.085 62.219 62.100 0.340 0.000 1.101 572 T CB 0.909 69.895 68.868 0.197 0.000 0.905 572 T HN 0.804 nan 8.240 nan 0.000 0.516 573 W N 4.068 125.593 121.300 0.376 0.000 2.687 573 W HA 0.415 5.074 4.660 -0.001 0.000 0.328 573 W C -0.876 175.770 176.519 0.212 0.000 1.012 573 W CA -0.487 57.026 57.345 0.279 0.000 1.262 573 W CB 0.842 30.439 29.460 0.229 0.000 1.331 573 W HN 0.911 nan 8.180 nan 0.000 0.433 574 D N 4.754 124.977 120.400 -0.296 0.000 2.956 574 D HA -0.280 4.360 4.640 -0.001 0.000 0.240 574 D C 0.670 176.966 176.300 -0.007 0.000 1.141 574 D CA 2.160 55.963 54.000 -0.328 0.000 0.820 574 D CB -0.751 39.598 40.800 -0.753 0.000 0.988 574 D HN 0.841 nan 8.370 nan 0.000 0.417 575 Q N -2.181 117.626 119.800 0.013 0.000 2.284 575 Q HA -0.294 4.045 4.340 -0.001 0.000 0.205 575 Q C 0.021 176.052 176.000 0.051 0.000 0.682 575 Q CA 1.962 57.781 55.803 0.027 0.000 1.401 575 Q CB -0.660 28.074 28.738 -0.007 0.000 1.643 575 Q HN 0.669 nan 8.270 nan 0.000 0.717 576 K N -0.119 120.372 120.400 0.152 0.000 2.346 576 K HA 0.719 5.039 4.320 -0.001 0.000 0.238 576 K C -1.221 175.439 176.600 0.099 0.000 1.039 576 K CA -1.087 55.227 56.287 0.045 0.000 0.861 576 K CB 1.430 33.947 32.500 0.028 0.000 1.278 576 K HN -0.015 nan 8.250 nan 0.000 0.460 577 L N 1.097 122.229 121.223 -0.152 0.000 2.325 577 L HA 0.477 4.816 4.340 -0.001 0.000 0.281 577 L C -1.968 174.655 176.870 -0.412 0.000 1.004 577 L CA -0.115 54.646 54.840 -0.131 0.000 0.823 577 L CB 0.681 42.652 42.059 -0.147 0.000 1.236 577 L HN 0.467 nan 8.230 nan 0.000 0.415 578 W N 4.828 125.797 121.300 -0.552 0.000 2.433 578 W HA 0.656 5.316 4.660 -0.001 0.000 0.315 578 W C -0.550 175.462 176.519 -0.845 0.000 1.087 578 W CA -0.249 56.627 57.345 -0.782 0.000 1.205 578 W CB 1.672 30.542 29.460 -0.983 0.000 1.288 578 W HN 0.506 nan 8.180 nan 0.000 0.504 579 c N 2.936 121.278 118.600 -0.431 0.000 2.634 579 c HA 0.741 5.311 4.570 -0.001 0.000 0.313 579 c C -0.215 173.822 174.090 -0.088 0.000 1.198 579 c CA -1.212 54.933 56.329 -0.307 0.000 1.605 579 c CB 1.897 43.998 42.510 -0.680 0.000 2.196 579 c HN 0.686 nan 8.230 nan 0.000 0.486 580 R N 2.387 122.898 120.500 0.019 0.000 2.483 580 R HA 0.439 4.778 4.340 -0.001 0.000 0.303 580 R C -0.472 175.782 176.300 -0.077 0.000 0.987 580 R CA -0.194 55.847 56.100 -0.098 0.000 0.881 580 R CB 0.609 30.738 30.300 -0.286 0.000 1.177 580 R HN 1.047 nan 8.270 nan 0.000 0.451 581 H N 2.828 121.830 119.070 -0.114 0.000 2.483 581 H HA 0.383 4.938 4.556 -0.001 0.000 0.338 581 H C -1.354 173.743 175.328 -0.385 0.000 1.152 581 H CA -0.485 55.513 56.048 -0.084 0.000 1.264 581 H CB 1.196 30.905 29.762 -0.088 0.000 1.510 581 H HN 0.371 nan 8.280 nan 0.000 0.530 582 F N 1.058 121.001 119.950 -0.013 0.000 2.518 582 F HA 0.375 4.901 4.527 -0.001 0.000 0.323 582 F C -0.306 175.553 175.800 0.097 0.000 1.129 582 F CA -0.679 57.287 58.000 -0.056 0.000 0.920 582 F CB 1.804 40.779 39.000 -0.042 0.000 1.160 582 F HN 0.643 nan 8.300 nan 0.000 0.440 583 C N 4.007 123.466 119.300 0.264 0.000 2.698 583 C HA 0.923 5.382 4.460 -0.001 0.000 0.309 583 C C -1.196 173.882 174.990 0.147 0.000 1.186 583 C CA -0.504 58.650 59.018 0.226 0.000 1.474 583 C CB 1.143 29.057 27.740 0.291 0.000 2.020 583 C HN 0.619 nan 8.230 nan 0.000 0.474 584 V N 6.111 126.065 119.914 0.066 0.000 2.495 584 V HA 0.594 4.714 4.120 -0.001 0.000 0.298 584 V C -0.447 175.640 176.094 -0.011 0.000 1.031 584 V CA -0.413 61.896 62.300 0.015 0.000 0.871 584 V CB 1.492 33.276 31.823 -0.066 0.000 0.988 584 V HN 0.762 nan 8.190 nan 0.000 0.432 585 L N 3.470 124.721 121.223 0.048 0.000 2.386 585 L HA 0.828 5.167 4.340 -0.001 0.000 0.271 585 L C 0.039 177.017 176.870 0.180 0.000 0.993 585 L CA -0.830 54.049 54.840 0.064 0.000 0.819 585 L CB 2.164 44.268 42.059 0.076 0.000 1.294 585 L HN 0.720 nan 8.230 nan 0.000 0.414 586 A N 1.547 124.459 122.820 0.153 0.000 2.341 586 A HA 0.398 4.717 4.320 -0.001 0.000 0.326 586 A C -0.653 176.966 177.584 0.058 0.000 1.402 586 A CA -0.398 51.732 52.037 0.155 0.000 0.957 586 A CB 0.198 19.290 19.000 0.153 0.000 1.151 586 A HN 0.711 nan 8.150 nan 0.000 0.533 587 D N 1.907 122.330 120.400 0.038 0.000 2.304 587 D HA 0.323 4.962 4.640 -0.001 0.000 0.250 587 D C 1.127 177.429 176.300 0.003 0.000 1.107 587 D CA 0.271 54.284 54.000 0.023 0.000 0.885 587 D CB 1.273 42.085 40.800 0.020 0.000 1.192 587 D HN 0.263 nan 8.370 nan 0.000 0.436 588 S N 1.764 117.470 115.700 0.010 0.000 2.402 588 S HA -0.083 4.386 4.470 -0.001 0.000 0.229 588 S C 0.550 175.147 174.600 -0.005 0.000 1.021 588 S CA 0.603 58.806 58.200 0.004 0.000 0.974 588 S CB -0.049 63.159 63.200 0.013 0.000 0.800 588 S HN 0.480 nan 8.310 nan 0.000 0.484 589 E N 1.193 121.389 120.200 -0.006 0.000 2.194 589 E HA 0.291 4.641 4.350 -0.001 0.000 0.284 589 E C 0.614 177.205 176.600 -0.014 0.000 1.035 589 E CA -0.038 56.356 56.400 -0.010 0.000 0.836 589 E CB 1.182 30.875 29.700 -0.010 0.000 1.070 589 E HN 0.168 nan 8.360 nan 0.000 0.401 590 S N 2.003 117.693 115.700 -0.017 0.000 2.194 590 S HA -0.336 4.134 4.470 -0.001 0.000 0.225 590 S C 0.940 175.520 174.600 -0.034 0.000 1.176 590 S CA 1.843 60.030 58.200 -0.022 0.000 1.694 590 S CB -1.371 61.818 63.200 -0.019 0.000 2.249 590 S HN 1.119 nan 8.310 nan 0.000 0.601 591 G N 0.292 109.070 108.800 -0.036 0.000 2.527 591 G HA2 0.344 4.303 3.960 -0.001 0.000 0.227 591 G HA3 0.344 4.303 3.960 -0.001 0.000 0.227 591 G C 0.760 175.609 174.900 -0.085 0.000 1.291 591 G CA 0.253 45.315 45.100 -0.063 0.000 0.904 591 G HN 2.242 nan 8.290 nan 0.000 0.577 592 G N -2.128 106.572 108.800 -0.167 0.000 2.660 592 G HA2 0.338 4.298 3.960 -0.001 0.000 0.215 592 G HA3 0.338 4.298 3.960 -0.001 0.000 0.215 592 G C -0.582 174.170 174.900 -0.246 0.000 1.345 592 G CA 0.643 45.626 45.100 -0.195 0.000 0.877 592 G HN 2.018 nan 8.290 nan 0.000 0.549 593 H N -0.123 118.950 119.070 0.005 0.000 2.854 593 H HA 0.479 5.034 4.556 -0.001 0.000 0.275 593 H C 0.341 175.683 175.328 0.025 0.000 1.198 593 H CA -0.486 55.570 56.048 0.013 0.000 1.489 593 H CB 0.271 30.041 29.762 0.012 0.000 1.519 593 H HN 0.528 nan 8.280 nan 0.000 0.503 594 I N 2.429 123.099 120.570 0.166 0.000 2.428 594 I HA 0.115 4.285 4.170 -0.001 0.000 0.289 594 I C 0.492 176.685 176.117 0.127 0.000 1.019 594 I CA 0.079 61.452 61.300 0.122 0.000 1.351 594 I CB 1.121 39.183 38.000 0.104 0.000 1.412 594 I HN 0.290 nan 8.210 nan 0.000 0.513 595 T N 4.600 119.227 114.554 0.121 0.000 2.855 595 T HA 0.323 4.672 4.350 -0.001 0.000 0.281 595 T C -0.585 174.208 174.700 0.155 0.000 1.007 595 T CA -0.387 61.790 62.100 0.129 0.000 1.009 595 T CB 0.977 69.913 68.868 0.112 0.000 0.983 595 T HN 0.439 nan 8.240 nan 0.000 0.455 596 H N 1.465 120.558 119.070 0.039 0.000 3.177 596 H HA 0.462 5.017 4.556 -0.001 0.000 0.314 596 H C -1.133 174.112 175.328 -0.138 0.000 1.059 596 H CA -0.275 55.770 56.048 -0.004 0.000 1.515 596 H CB 1.312 31.105 29.762 0.051 0.000 1.672 596 H HN 0.599 nan 8.280 nan 0.000 0.514 597 S N 2.776 118.256 115.700 -0.367 0.000 2.651 597 S HA 0.853 5.323 4.470 -0.001 0.000 0.291 597 S C -0.117 174.013 174.600 -0.783 0.000 1.141 597 S CA 0.094 57.849 58.200 -0.740 0.000 1.027 597 S CB 1.367 64.132 63.200 -0.725 0.000 1.043 597 S HN 0.908 nan 8.310 nan 0.000 0.530 598 G N 1.910 110.134 108.800 -0.960 0.000 2.703 598 G HA2 0.524 4.483 3.960 -0.001 0.000 0.294 598 G HA3 0.524 4.483 3.960 -0.001 0.000 0.294 598 G C -1.656 173.190 174.900 -0.091 0.000 1.451 598 G CA -0.621 44.268 45.100 -0.352 0.000 0.869 598 G HN 0.746 nan 8.290 nan 0.000 0.516 599 M N 1.721 121.451 119.600 0.218 0.000 2.530 599 M HA 0.812 5.291 4.480 -0.001 0.000 0.307 599 M C -1.670 174.827 176.300 0.328 0.000 1.161 599 M CA -1.076 54.348 55.300 0.207 0.000 0.903 599 M CB 2.376 34.996 32.600 0.034 0.000 1.711 599 M HN 0.737 nan 8.290 nan 0.000 0.451 600 V N 2.935 122.867 119.914 0.030 0.000 2.932 600 V HA 0.858 4.977 4.120 -0.001 0.000 0.307 600 V C -0.935 174.523 176.094 -1.060 0.000 1.147 600 V CA -0.199 61.733 62.300 -0.612 0.000 0.951 600 V CB 2.290 33.641 31.823 -0.787 0.000 1.031 600 V HN 0.975 nan 8.190 nan 0.000 0.426 601 G N 6.004 113.713 108.800 -1.818 0.000 2.468 601 G HA2 0.596 4.555 3.960 -0.001 0.000 0.315 601 G HA3 0.596 4.555 3.960 -0.001 0.000 0.315 601 G C -0.644 173.415 174.900 -1.402 0.000 1.203 601 G CA -0.695 42.953 45.100 -2.419 0.000 0.962 601 G HN 0.702 nan 8.290 nan 0.000 0.476 602 M N 2.855 121.816 119.600 -1.064 0.000 2.063 602 M HA 0.412 4.891 4.480 -0.001 0.000 0.348 602 M C 0.628 176.552 176.300 -0.627 0.000 1.180 602 M CA -0.323 54.455 55.300 -0.871 0.000 1.059 602 M CB 1.707 33.859 32.600 -0.747 0.000 1.544 602 M HN 0.474 nan 8.290 nan 0.000 0.447 603 G N 2.223 110.684 108.800 -0.566 0.000 2.420 603 G HA2 0.689 4.648 3.960 -0.001 0.000 0.331 603 G HA3 0.689 4.648 3.960 -0.001 0.000 0.331 603 G C -0.777 173.867 174.900 -0.426 0.000 1.168 603 G CA -0.659 44.202 45.100 -0.398 0.000 0.936 603 G HN 0.662 nan 8.290 nan 0.000 0.479 604 V N -0.118 119.579 119.914 -0.361 0.000 2.769 604 V HA 0.966 5.085 4.120 -0.001 0.000 0.312 604 V C 0.061 176.026 176.094 -0.216 0.000 1.058 604 V CA -0.136 61.935 62.300 -0.382 0.000 0.952 604 V CB 1.174 32.721 31.823 -0.460 0.000 1.019 604 V HN 1.334 nan 8.190 nan 0.000 0.445 605 S N 1.691 117.254 115.700 -0.227 0.000 2.755 605 S HA 0.632 5.102 4.470 -0.001 0.000 0.286 605 S C -0.971 173.542 174.600 -0.144 0.000 1.207 605 S CA -0.596 57.530 58.200 -0.124 0.000 0.892 605 S CB 1.237 64.372 63.200 -0.110 0.000 1.240 605 S HN 1.180 nan 8.310 nan 0.000 0.525 606 c N 2.619 121.169 118.600 -0.083 0.000 2.322 606 c HA 0.791 5.360 4.570 -0.001 0.000 0.324 606 c C 1.291 175.334 174.090 -0.078 0.000 1.249 606 c CA -0.133 56.147 56.329 -0.082 0.000 1.453 606 c CB 0.141 42.644 42.510 -0.011 0.000 2.145 606 c HN 1.086 nan 8.230 nan 0.000 0.466 607 T N 0.000 114.487 114.554 -0.111 0.000 3.816 607 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 607 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 607 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 607 T HN 0.000 nan 8.240 nan 0.000 0.658