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 1bp1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNPGVVVRIS QKGLDYASQQ GTAALQKELK RIKIPDYSDS FKIKHLGKGH DATA SEQUENCE YSFYSMDIRE FQLPSSQISM VPNVGLKFSI SNANIKISGK WKAQKRFLKM DATA SEQUENCE SGNFDLSIEG MSISADLKLG SNPTSGKPTI TCSScSSHIN SVHVHISKSK DATA SEQUENCE VGWLIQLFHK KIESALRNKM NSQVcEKVTN SVSSKLQPYF QTLPVMTKID DATA SEQUENCE SVAGINYGLV APPATTAETL DVQMKGEFYS ENHHNPPPFA PPVMEFPAAH DATA SEQUENCE DRMVYLGLSD YFFNTAGLVY QEAGVLKMTL RDDMIPKESK FRLTTKFFGT DATA SEQUENCE FLPEVAKKFP NMKIQIHVSA STPPHLSVQP TGLTFYPAVD VQAFAVLPNS DATA SEQUENCE ALASLFLIGM HTTGSMEVSA ESNRLVGELK LDRLLLELKH SNIGPFPVEL DATA SEQUENCE LQDIMNYIVP ILVLPRVNEK LQKGFPLPTP ARVQLYNVVL QPHQNFLLFG DATA SEQUENCE ADVVYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.049 176.094 -0.075 0.000 1.182 1 V CA 0.000 62.264 62.300 -0.059 0.000 1.235 1 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 2 N N 6.523 125.166 118.700 -0.096 0.000 2.483 2 N HA 0.364 5.104 4.740 -0.000 0.000 0.264 2 N C -2.538 172.892 175.510 -0.133 0.000 1.197 2 N CA -0.846 52.142 53.050 -0.105 0.000 0.927 2 N CB 0.952 39.376 38.487 -0.105 0.000 1.065 2 N HN 0.612 nan 8.380 nan 0.000 0.461 3 P HA 0.123 nan 4.420 nan 0.000 0.279 3 P C 0.434 177.694 177.300 -0.067 0.000 1.239 3 P CA -0.343 62.715 63.100 -0.071 0.000 0.789 3 P CB 0.924 32.595 31.700 -0.049 0.000 0.933 4 G N 1.785 110.580 108.800 -0.008 0.000 2.623 4 G HA2 0.142 4.102 3.960 -0.000 0.000 0.214 4 G HA3 0.142 4.102 3.960 -0.000 0.000 0.214 4 G C 0.102 175.029 174.900 0.045 0.000 1.138 4 G CA 0.310 45.477 45.100 0.110 0.000 0.794 4 G HN 0.445 nan 8.290 nan 0.000 0.535 5 V N 0.064 119.966 119.914 -0.020 0.000 2.808 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 5 V C -1.048 175.022 176.094 -0.040 0.000 1.099 5 V CA -0.705 61.538 62.300 -0.095 0.000 0.920 5 V CB 2.515 34.240 31.823 -0.163 0.000 1.014 5 V HN -0.096 nan 8.190 nan 0.000 0.425 6 V N 4.510 124.416 119.914 -0.014 0.000 2.588 6 V HA 0.586 4.706 4.120 -0.000 0.000 0.304 6 V C -0.603 175.546 176.094 0.093 0.000 1.042 6 V CA -0.677 61.643 62.300 0.034 0.000 0.877 6 V CB 2.211 34.069 31.823 0.058 0.000 0.996 6 V HN 0.582 nan 8.190 nan 0.000 0.425 7 V N 5.446 125.398 119.914 0.064 0.000 2.417 7 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 7 V C -0.081 176.085 176.094 0.121 0.000 1.024 7 V CA -0.664 61.692 62.300 0.093 0.000 0.861 7 V CB 1.791 33.625 31.823 0.019 0.000 0.985 7 V HN 0.809 nan 8.190 nan 0.000 0.436 8 R N 5.056 125.690 120.500 0.223 0.000 2.388 8 R HA 0.589 4.929 4.340 -0.000 0.000 0.314 8 R C -1.043 175.384 176.300 0.212 0.000 0.959 8 R CA -0.506 55.703 56.100 0.182 0.000 0.851 8 R CB 1.833 32.249 30.300 0.194 0.000 1.168 8 R HN 0.615 nan 8.270 nan 0.000 0.472 9 I N 2.726 123.370 120.570 0.122 0.000 2.342 9 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 9 I C 0.936 177.123 176.117 0.117 0.000 1.010 9 I CA -0.162 61.211 61.300 0.121 0.000 1.308 9 I CB 1.435 39.475 38.000 0.066 0.000 1.400 9 I HN 0.606 nan 8.210 nan 0.000 0.488 10 S N 3.972 119.765 115.700 0.155 0.000 2.707 10 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 10 S C 0.720 175.377 174.600 0.096 0.000 1.179 10 S CA -0.554 57.725 58.200 0.131 0.000 0.992 10 S CB 1.600 64.915 63.200 0.191 0.000 1.030 10 S HN 0.639 nan 8.310 nan 0.000 0.554 11 Q N 0.912 120.760 119.800 0.079 0.000 2.135 11 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 11 Q C 2.013 178.064 176.000 0.084 0.000 0.981 11 Q CA 2.096 57.941 55.803 0.070 0.000 0.856 11 Q CB -0.400 28.372 28.738 0.057 0.000 0.902 11 Q HN 0.820 nan 8.270 nan 0.000 0.425 12 K N -1.278 119.173 120.400 0.086 0.000 2.097 12 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 12 K C 1.855 178.518 176.600 0.105 0.000 1.049 12 K CA 1.370 57.707 56.287 0.083 0.000 0.933 12 K CB -0.513 32.022 32.500 0.058 0.000 0.717 12 K HN 0.372 nan 8.250 nan 0.000 0.442 13 G N 1.217 110.081 108.800 0.106 0.000 2.394 13 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 13 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 13 G C 1.498 176.499 174.900 0.168 0.000 1.165 13 G CA 0.386 45.568 45.100 0.136 0.000 0.784 13 G HN 0.184 nan 8.290 nan 0.000 0.535 14 L N 0.433 121.729 121.223 0.122 0.000 2.056 14 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 14 L C 2.502 179.443 176.870 0.119 0.000 1.078 14 L CA 1.083 55.984 54.840 0.102 0.000 0.749 14 L CB -0.398 41.703 42.059 0.070 0.000 0.901 14 L HN 0.106 nan 8.230 nan 0.000 0.433 15 D N -0.663 119.815 120.400 0.131 0.000 2.123 15 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 15 D C 1.910 178.312 176.300 0.171 0.000 0.992 15 D CA 1.393 55.475 54.000 0.137 0.000 0.833 15 D CB -0.146 40.731 40.800 0.129 0.000 0.954 15 D HN 0.283 nan 8.370 nan 0.000 0.455 16 Y N 1.393 121.730 120.300 0.061 0.000 2.200 16 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 16 Y C 2.272 178.191 175.900 0.032 0.000 1.137 16 Y CA 1.291 59.426 58.100 0.058 0.000 1.163 16 Y CB -0.485 38.019 38.460 0.075 0.000 0.988 16 Y HN -0.057 nan 8.280 nan 0.000 0.518 17 A N -0.367 122.500 122.820 0.077 0.000 1.908 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 17 A C 2.458 179.976 177.584 -0.110 0.000 1.181 17 A CA 2.478 54.498 52.037 -0.029 0.000 0.627 17 A CB -1.314 17.741 19.000 0.092 0.000 0.818 17 A HN 0.577 nan 8.150 nan 0.000 0.445 18 S N -0.556 115.127 115.700 -0.028 0.000 2.383 18 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 18 S C 1.964 176.560 174.600 -0.006 0.000 1.026 18 S CA 1.288 59.486 58.200 -0.004 0.000 0.981 18 S CB -0.542 62.754 63.200 0.160 0.000 0.818 18 S HN 0.677 nan 8.310 nan 0.000 0.472 19 Q N 0.431 120.210 119.800 -0.034 0.000 2.079 19 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 19 Q C 2.481 178.397 176.000 -0.140 0.000 0.974 19 Q CA 1.264 57.038 55.803 -0.049 0.000 0.840 19 Q CB -0.200 28.520 28.738 -0.030 0.000 0.898 19 Q HN 0.574 nan 8.270 nan 0.000 0.430 20 Q N -0.431 119.192 119.800 -0.294 0.000 2.079 20 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 20 Q C 2.102 177.946 176.000 -0.260 0.000 0.974 20 Q CA 1.494 57.097 55.803 -0.333 0.000 0.840 20 Q CB -0.609 27.774 28.738 -0.592 0.000 0.898 20 Q HN 0.448 nan 8.270 nan 0.000 0.430 21 G N 0.764 109.409 108.800 -0.258 0.000 2.484 21 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 21 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 21 G C 1.471 176.281 174.900 -0.149 0.000 1.219 21 G CA 1.625 46.578 45.100 -0.245 0.000 0.791 21 G HN 0.347 nan 8.290 nan 0.000 0.550 22 T N 1.956 116.482 114.554 -0.048 0.000 2.653 22 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 22 T C 2.745 177.449 174.700 0.006 0.000 1.035 22 T CA 2.084 64.235 62.100 0.085 0.000 1.154 22 T CB -0.573 68.403 68.868 0.180 0.000 0.862 22 T HN 0.430 nan 8.240 nan 0.000 0.441 23 A N 1.439 124.245 122.820 -0.024 0.000 1.883 23 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 23 A C 2.649 180.207 177.584 -0.044 0.000 1.186 23 A CA 2.025 54.046 52.037 -0.028 0.000 0.624 23 A CB -1.131 17.850 19.000 -0.032 0.000 0.822 23 A HN 0.561 nan 8.150 nan 0.000 0.444 24 A N -1.298 121.480 122.820 -0.069 0.000 2.066 24 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 24 A C 2.026 179.564 177.584 -0.077 0.000 1.157 24 A CA 1.496 53.489 52.037 -0.074 0.000 0.670 24 A CB -0.387 18.550 19.000 -0.104 0.000 0.804 24 A HN 0.543 nan 8.150 nan 0.000 0.453 25 L N -0.432 120.745 121.223 -0.077 0.000 2.179 25 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 25 L C 2.419 179.210 176.870 -0.131 0.000 1.096 25 L CA 2.045 56.835 54.840 -0.082 0.000 0.779 25 L CB -0.562 41.478 42.059 -0.032 0.000 0.922 25 L HN 0.601 nan 8.230 nan 0.000 0.443 26 Q N -0.258 119.472 119.800 -0.117 0.000 2.061 26 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 26 Q C 2.040 177.945 176.000 -0.159 0.000 0.984 26 Q CA 2.084 57.788 55.803 -0.166 0.000 0.846 26 Q CB -0.027 28.673 28.738 -0.064 0.000 0.902 26 Q HN 0.513 nan 8.270 nan 0.000 0.421 27 K N 0.056 120.403 120.400 -0.088 0.000 2.032 27 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 27 K C 2.069 178.628 176.600 -0.069 0.000 1.048 27 K CA 1.358 57.610 56.287 -0.058 0.000 0.927 27 K CB -0.117 32.360 32.500 -0.038 0.000 0.712 27 K HN 0.244 nan 8.250 nan 0.000 0.441 28 E N 1.057 121.205 120.200 -0.086 0.000 2.106 28 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 28 E C 2.126 178.663 176.600 -0.105 0.000 0.984 28 E CA 0.800 57.156 56.400 -0.074 0.000 0.806 28 E CB -0.082 29.580 29.700 -0.065 0.000 0.750 28 E HN 0.322 nan 8.360 nan 0.000 0.458 29 L N 0.446 121.530 121.223 -0.233 0.000 2.093 29 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 29 L C 2.564 179.342 176.870 -0.154 0.000 1.085 29 L CA 1.034 55.632 54.840 -0.403 0.000 0.755 29 L CB -0.331 41.039 42.059 -1.149 0.000 0.904 29 L HN 0.031 nan 8.230 nan 0.000 0.435 30 K N 0.546 120.904 120.400 -0.070 0.000 2.442 30 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 30 K C 1.501 178.158 176.600 0.094 0.000 1.042 30 K CA 0.683 57.044 56.287 0.123 0.000 0.958 30 K CB 0.180 32.734 32.500 0.089 0.000 0.766 30 K HN 0.228 nan 8.250 nan 0.000 0.474 31 R N 0.456 120.985 120.500 0.048 0.000 2.466 31 R HA 0.246 4.586 4.340 -0.000 0.000 0.279 31 R C -0.225 176.110 176.300 0.059 0.000 0.976 31 R CA -0.242 55.886 56.100 0.046 0.000 1.081 31 R CB 0.280 30.592 30.300 0.021 0.000 1.215 31 R HN 0.118 nan 8.270 nan 0.000 0.546 32 I N 1.689 122.314 120.570 0.092 0.000 2.529 32 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 32 I C 0.326 176.502 176.117 0.099 0.000 1.082 32 I CA 0.247 61.608 61.300 0.103 0.000 1.406 32 I CB 0.777 38.870 38.000 0.154 0.000 1.405 32 I HN -0.139 nan 8.210 nan 0.000 0.548 33 K N 7.740 128.190 120.400 0.084 0.000 2.293 33 K HA 0.483 4.803 4.320 -0.000 0.000 0.267 33 K C -0.657 175.998 176.600 0.090 0.000 1.010 33 K CA -0.491 55.844 56.287 0.079 0.000 0.875 33 K CB 1.315 33.849 32.500 0.058 0.000 1.106 33 K HN 0.510 nan 8.250 nan 0.000 0.450 34 I N 1.147 121.784 120.570 0.111 0.000 2.359 34 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 34 I C -2.299 173.875 176.117 0.095 0.000 0.987 34 I CA -2.632 58.753 61.300 0.141 0.000 1.225 34 I CB 0.678 38.803 38.000 0.208 0.000 1.366 34 I HN 0.262 nan 8.210 nan 0.000 0.466 35 P HA 0.107 nan 4.420 nan 0.000 0.273 35 P C -1.024 176.113 177.300 -0.272 0.000 1.258 35 P CA -0.041 62.960 63.100 -0.166 0.000 0.802 35 P CB 0.432 31.954 31.700 -0.297 0.000 1.040 36 D N -0.545 119.701 120.400 -0.257 0.000 2.168 36 D HA 0.256 4.896 4.640 -0.000 0.000 0.246 36 D C -0.766 175.344 176.300 -0.317 0.000 1.050 36 D CA 0.071 54.022 54.000 -0.081 0.000 0.857 36 D CB 0.333 41.191 40.800 0.096 0.000 1.169 36 D HN 0.234 nan 8.370 nan 0.000 0.453 37 Y N 0.522 120.979 120.300 0.261 0.000 2.402 37 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 37 Y C 0.115 176.091 175.900 0.127 0.000 0.960 37 Y CA -0.563 57.661 58.100 0.205 0.000 1.228 37 Y CB 1.223 39.837 38.460 0.257 0.000 1.120 37 Y HN 0.043 nan 8.280 nan 0.000 0.491 38 S N 2.912 118.647 115.700 0.059 0.000 2.552 38 S HA 0.517 4.987 4.470 -0.000 0.000 0.314 38 S C -1.271 173.212 174.600 -0.196 0.000 1.099 38 S CA -0.723 57.397 58.200 -0.133 0.000 1.070 38 S CB 1.570 64.742 63.200 -0.046 0.000 0.998 38 S HN 0.690 nan 8.310 nan 0.000 0.474 39 D N 0.683 120.726 120.400 -0.594 0.000 2.596 39 D HA 0.598 5.238 4.640 -0.000 0.000 0.262 39 D C -0.607 175.369 176.300 -0.539 0.000 1.210 39 D CA -0.331 53.443 54.000 -0.376 0.000 0.873 39 D CB 1.698 42.476 40.800 -0.037 0.000 1.408 39 D HN 0.475 nan 8.370 nan 0.000 0.441 40 S N -0.212 115.228 115.700 -0.432 0.000 2.713 40 S HA 0.869 5.339 4.470 -0.000 0.000 0.283 40 S C -0.509 174.139 174.600 0.079 0.000 1.161 40 S CA -0.634 57.298 58.200 -0.447 0.000 0.999 40 S CB 0.989 63.867 63.200 -0.537 0.000 1.039 40 S HN 0.541 nan 8.310 nan 0.000 0.548 41 F N -2.066 117.890 119.950 0.011 0.000 2.685 41 F HA 0.855 5.382 4.527 -0.000 0.000 0.315 41 F C -1.005 174.795 175.800 0.001 0.000 1.126 41 F CA -1.217 56.815 58.000 0.054 0.000 0.950 41 F CB 1.683 40.761 39.000 0.129 0.000 1.360 41 F HN 0.717 nan 8.300 nan 0.000 0.469 42 K N 2.739 123.312 120.400 0.288 0.000 2.805 42 K HA 0.488 4.808 4.320 -0.000 0.000 0.276 42 K C -2.207 174.477 176.600 0.140 0.000 1.209 42 K CA -0.145 56.222 56.287 0.133 0.000 1.065 42 K CB 0.690 33.193 32.500 0.004 0.000 1.363 42 K HN 0.772 nan 8.250 nan 0.000 0.546 43 I N 4.277 124.950 120.570 0.171 0.000 2.353 43 I HA 0.160 4.330 4.170 -0.000 0.000 0.293 43 I C 1.234 177.323 176.117 -0.047 0.000 0.992 43 I CA -0.659 60.653 61.300 0.020 0.000 1.268 43 I CB 1.534 39.500 38.000 -0.056 0.000 1.387 43 I HN 0.563 nan 8.210 nan 0.000 0.478 44 K N 3.009 123.335 120.400 -0.124 0.000 2.117 44 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 44 K C 0.846 177.329 176.600 -0.195 0.000 1.053 44 K CA 1.804 57.951 56.287 -0.235 0.000 0.935 44 K CB -0.157 32.079 32.500 -0.440 0.000 0.719 44 K HN 0.608 nan 8.250 nan 0.000 0.460 45 H N -1.807 117.233 119.070 -0.049 0.000 2.674 45 H HA 0.136 4.692 4.556 -0.000 0.000 0.274 45 H C 1.004 176.271 175.328 -0.102 0.000 1.121 45 H CA -0.040 55.972 56.048 -0.060 0.000 1.132 45 H CB 0.599 30.331 29.762 -0.050 0.000 1.606 45 H HN 0.072 nan 8.280 nan 0.000 0.558 46 L N -0.656 120.543 121.223 -0.039 0.000 2.526 46 L HA 0.478 4.818 4.340 -0.000 0.000 0.210 46 L C 0.963 177.791 176.870 -0.069 0.000 1.048 46 L CA 1.278 56.016 54.840 -0.171 0.000 0.852 46 L CB 0.561 42.370 42.059 -0.416 0.000 1.128 46 L HN 0.360 nan 8.230 nan 0.000 0.482 47 G N 0.084 108.889 108.800 0.009 0.000 2.331 47 G HA2 0.033 3.993 3.960 -0.000 0.000 0.479 47 G HA3 0.033 3.993 3.960 -0.000 0.000 0.479 47 G C -1.457 173.468 174.900 0.041 0.000 1.262 47 G CA -0.311 44.801 45.100 0.020 0.000 1.029 47 G HN 0.271 nan 8.290 nan 0.000 0.487 48 K N 0.338 120.670 120.400 -0.113 0.000 2.156 48 K HA 0.878 5.198 4.320 -0.000 0.000 0.254 48 K C 0.300 176.518 176.600 -0.636 0.000 0.950 48 K CA -0.066 56.023 56.287 -0.331 0.000 0.849 48 K CB 1.769 34.138 32.500 -0.220 0.000 1.100 48 K HN 2.163 nan 8.250 nan 0.000 0.434 49 G N 0.642 108.697 108.800 -1.240 0.000 2.490 49 G HA2 0.251 4.211 3.960 -0.000 0.000 0.308 49 G HA3 0.251 4.211 3.960 -0.000 0.000 0.308 49 G C -1.864 172.564 174.900 -0.786 0.000 1.286 49 G CA -0.586 43.884 45.100 -1.050 0.000 0.825 49 G HN 0.648 nan 8.290 nan 0.000 0.479 50 H N -0.193 118.732 119.070 -0.242 0.000 2.840 50 H HA 0.509 5.065 4.556 -0.000 0.000 0.340 50 H C -1.252 174.237 175.328 0.269 0.000 1.004 50 H CA -0.336 55.713 56.048 0.002 0.000 1.288 50 H CB 1.656 31.379 29.762 -0.065 0.000 1.607 50 H HN 0.644 nan 8.280 nan 0.000 0.522 51 Y N 1.547 122.097 120.300 0.418 0.000 2.568 51 Y HA 0.660 5.210 4.550 -0.000 0.000 0.327 51 Y C -0.641 175.386 175.900 0.211 0.000 1.163 51 Y CA -1.023 57.268 58.100 0.318 0.000 1.219 51 Y CB 1.616 40.228 38.460 0.255 0.000 1.308 51 Y HN 0.395 nan 8.280 nan 0.000 0.503 52 S N 1.577 117.345 115.700 0.113 0.000 2.563 52 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 52 S C -2.232 172.488 174.600 0.200 0.000 1.155 52 S CA -0.639 57.614 58.200 0.087 0.000 0.928 52 S CB 0.147 63.358 63.200 0.019 0.000 1.107 52 S HN 0.545 nan 8.310 nan 0.000 0.462 53 F N 6.077 126.373 119.950 0.578 0.000 2.460 53 F HA 0.677 5.204 4.527 -0.000 0.000 0.341 53 F C -0.066 176.134 175.800 0.667 0.000 1.130 53 F CA -0.387 57.955 58.000 0.570 0.000 0.962 53 F CB 1.367 40.583 39.000 0.360 0.000 1.171 53 F HN 0.680 nan 8.300 nan 0.000 0.436 54 Y N -0.831 119.805 120.300 0.559 0.000 2.840 54 Y HA 0.562 5.112 4.550 -0.000 0.000 0.324 54 Y C 0.459 176.548 175.900 0.315 0.000 1.378 54 Y CA -2.335 55.984 58.100 0.364 0.000 1.077 54 Y CB 0.667 39.250 38.460 0.205 0.000 1.361 54 Y HN 0.340 nan 8.280 nan 0.000 0.459 55 S N 0.144 115.938 115.700 0.157 0.000 3.641 55 S HA -0.205 4.265 4.470 -0.000 0.000 0.346 55 S C -0.510 174.086 174.600 -0.007 0.000 1.074 55 S CA 0.871 59.083 58.200 0.020 0.000 1.026 55 S CB -1.524 61.584 63.200 -0.154 0.000 0.908 55 S HN 0.610 nan 8.310 nan 0.000 0.479 56 M N 1.352 121.003 119.600 0.086 0.000 2.211 56 M HA 0.383 4.863 4.480 -0.000 0.000 0.356 56 M C 0.070 176.390 176.300 0.033 0.000 1.216 56 M CA 0.284 55.614 55.300 0.049 0.000 1.134 56 M CB 0.658 33.367 32.600 0.182 0.000 1.564 56 M HN 0.237 nan 8.290 nan 0.000 0.463 57 D N 1.957 122.348 120.400 -0.016 0.000 2.671 57 D HA 0.484 5.124 4.640 -0.000 0.000 0.232 57 D C -0.915 175.384 176.300 -0.000 0.000 1.114 57 D CA -0.465 53.538 54.000 0.005 0.000 0.858 57 D CB 2.066 42.861 40.800 -0.008 0.000 1.544 57 D HN 0.451 nan 8.370 nan 0.000 0.471 58 I N 2.957 123.548 120.570 0.036 0.000 2.396 58 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 58 I C 1.327 177.466 176.117 0.037 0.000 1.056 58 I CA -0.306 61.023 61.300 0.047 0.000 1.365 58 I CB 0.801 38.877 38.000 0.126 0.000 1.407 58 I HN 0.297 nan 8.210 nan 0.000 0.509 59 R N 3.991 124.496 120.500 0.009 0.000 2.175 59 R HA 0.224 4.564 4.340 -0.000 0.000 0.202 59 R C 0.306 176.624 176.300 0.030 0.000 1.018 59 R CA 0.520 56.625 56.100 0.008 0.000 1.029 59 R CB 0.206 30.495 30.300 -0.019 0.000 0.959 59 R HN 0.642 nan 8.270 nan 0.000 0.480 60 E N -0.522 119.699 120.200 0.035 0.000 2.335 60 E HA 0.208 4.558 4.350 -0.000 0.000 0.280 60 E C -1.761 174.897 176.600 0.097 0.000 0.918 60 E CA -0.441 55.998 56.400 0.065 0.000 0.765 60 E CB 1.488 31.205 29.700 0.029 0.000 1.218 60 E HN -0.129 nan 8.360 nan 0.000 0.425 61 F N 4.090 124.044 119.950 0.007 0.000 2.769 61 F HA 0.259 4.786 4.527 -0.000 0.000 0.358 61 F C -0.604 175.204 175.800 0.013 0.000 1.285 61 F CA -0.378 57.629 58.000 0.013 0.000 1.199 61 F CB 1.127 40.138 39.000 0.018 0.000 1.558 61 F HN 0.464 nan 8.300 nan 0.000 0.583 62 Q N 4.126 124.075 119.800 0.248 0.000 2.286 62 Q HA 0.485 4.825 4.340 -0.000 0.000 0.257 62 Q C -1.158 174.958 176.000 0.194 0.000 0.941 62 Q CA -0.263 55.645 55.803 0.174 0.000 0.912 62 Q CB 0.912 29.701 28.738 0.086 0.000 1.192 62 Q HN 0.679 nan 8.270 nan 0.000 0.410 63 L N 7.822 129.133 121.223 0.147 0.000 2.408 63 L HA 0.301 4.641 4.340 -0.000 0.000 0.257 63 L C -1.535 175.377 176.870 0.069 0.000 1.053 63 L CA -1.411 53.497 54.840 0.114 0.000 0.922 63 L CB 1.094 43.211 42.059 0.096 0.000 1.261 63 L HN 0.656 nan 8.230 nan 0.000 0.458 64 P HA -0.086 nan 4.420 nan 0.000 0.215 64 P C 0.351 177.670 177.300 0.032 0.000 1.157 64 P CA 0.900 64.023 63.100 0.039 0.000 0.863 64 P CB 0.302 32.020 31.700 0.029 0.000 0.787 65 S N -0.691 115.021 115.700 0.020 0.000 2.513 65 S HA 0.627 5.097 4.470 -0.000 0.000 0.299 65 S C -0.320 174.270 174.600 -0.016 0.000 1.087 65 S CA -0.590 57.616 58.200 0.009 0.000 1.012 65 S CB 2.063 65.263 63.200 0.000 0.000 1.044 65 S HN 0.305 nan 8.310 nan 0.000 0.485 66 S N 1.006 116.705 115.700 -0.001 0.000 2.564 66 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 66 S C -1.373 173.240 174.600 0.021 0.000 1.124 66 S CA -0.916 57.263 58.200 -0.034 0.000 0.869 66 S CB 1.575 64.851 63.200 0.128 0.000 1.105 66 S HN 1.088 nan 8.310 nan 0.000 0.472 67 Q N 0.945 120.740 119.800 -0.008 0.000 2.391 67 Q HA 0.694 5.034 4.340 -0.000 0.000 0.279 67 Q C -1.816 174.263 176.000 0.133 0.000 1.028 67 Q CA -1.006 54.833 55.803 0.061 0.000 0.836 67 Q CB 1.591 30.335 28.738 0.010 0.000 1.414 67 Q HN 0.734 nan 8.270 nan 0.000 0.397 68 I N 2.279 122.938 120.570 0.148 0.000 2.439 68 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 68 I C -0.812 175.356 176.117 0.085 0.000 1.023 68 I CA -0.613 60.780 61.300 0.156 0.000 1.100 68 I CB 2.085 40.178 38.000 0.155 0.000 1.238 68 I HN 0.660 nan 8.210 nan 0.000 0.445 69 S N 6.878 122.617 115.700 0.066 0.000 2.617 69 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 69 S C -0.186 174.433 174.600 0.032 0.000 1.189 69 S CA -0.689 57.535 58.200 0.039 0.000 1.036 69 S CB 1.688 64.903 63.200 0.025 0.000 1.014 69 S HN 0.470 nan 8.310 nan 0.000 0.522 70 M N 2.496 122.108 119.600 0.020 0.000 2.113 70 M HA 0.325 4.805 4.480 -0.000 0.000 0.352 70 M C -1.103 175.199 176.300 0.003 0.000 1.170 70 M CA -0.506 54.800 55.300 0.009 0.000 1.053 70 M CB 1.157 33.759 32.600 0.003 0.000 1.601 70 M HN 0.261 nan 8.290 nan 0.000 0.459 71 V N 6.214 126.128 119.914 0.001 0.000 2.288 71 V HA 0.254 4.374 4.120 -0.000 0.000 0.266 71 V C -2.164 173.924 176.094 -0.009 0.000 1.048 71 V CA -1.857 60.441 62.300 -0.002 0.000 0.842 71 V CB 0.288 32.111 31.823 0.000 0.000 1.064 71 V HN 0.651 nan 8.190 nan 0.000 0.472 72 P HA -0.061 nan 4.420 nan 0.000 0.259 72 P C 0.692 177.981 177.300 -0.019 0.000 1.155 72 P CA 0.975 64.064 63.100 -0.018 0.000 0.759 72 P CB 0.064 31.753 31.700 -0.017 0.000 0.753 73 N N 0.238 118.924 118.700 -0.024 0.000 2.857 73 N HA -0.208 4.532 4.740 -0.000 0.000 0.242 73 N C 0.502 176.000 175.510 -0.020 0.000 0.983 73 N CA 1.274 54.310 53.050 -0.024 0.000 0.934 73 N CB -1.330 37.144 38.487 -0.022 0.000 1.115 73 N HN 0.188 nan 8.380 nan 0.000 0.593 74 V N -3.002 116.902 119.914 -0.017 0.000 2.840 74 V HA 0.675 4.795 4.120 -0.000 0.000 0.234 74 V C 1.445 177.531 176.094 -0.014 0.000 1.159 74 V CA 1.294 63.586 62.300 -0.013 0.000 1.194 74 V CB 0.524 32.342 31.823 -0.008 0.000 0.971 74 V HN 0.562 nan 8.190 nan 0.000 0.494 75 G N -0.378 108.415 108.800 -0.013 0.000 2.398 75 G HA2 0.268 4.228 3.960 -0.000 0.000 0.251 75 G HA3 0.268 4.228 3.960 -0.000 0.000 0.251 75 G C -1.902 172.995 174.900 -0.006 0.000 1.277 75 G CA -0.692 44.399 45.100 -0.015 0.000 0.927 75 G HN 0.166 nan 8.290 nan 0.000 0.477 76 L N 0.277 121.501 121.223 0.001 0.000 2.334 76 L HA 0.767 5.107 4.340 -0.000 0.000 0.270 76 L C 0.026 176.925 176.870 0.049 0.000 1.018 76 L CA -0.885 53.968 54.840 0.022 0.000 0.811 76 L CB 2.091 44.159 42.059 0.016 0.000 1.271 76 L HN 0.583 nan 8.230 nan 0.000 0.443 77 K N 1.884 122.327 120.400 0.072 0.000 2.579 77 K HA 0.356 4.676 4.320 -0.000 0.000 0.250 77 K C -1.630 175.059 176.600 0.147 0.000 0.952 77 K CA -0.525 55.814 56.287 0.087 0.000 0.857 77 K CB 1.237 33.763 32.500 0.044 0.000 1.123 77 K HN 0.345 nan 8.250 nan 0.000 0.433 78 F N 2.899 122.849 119.950 0.000 0.000 2.411 78 F HA 0.452 4.979 4.527 -0.000 0.000 0.350 78 F C -0.913 174.891 175.800 0.007 0.000 1.114 78 F CA -0.130 57.872 58.000 0.003 0.000 1.135 78 F CB 1.319 40.319 39.000 0.001 0.000 1.120 78 F HN 0.363 nan 8.300 nan 0.000 0.495 79 S N 6.745 122.117 115.700 -0.547 0.000 2.547 79 S HA 0.681 5.151 4.470 -0.000 0.000 0.281 79 S C -0.835 173.428 174.600 -0.561 0.000 1.118 79 S CA -0.654 57.263 58.200 -0.472 0.000 0.947 79 S CB 1.486 64.567 63.200 -0.199 0.000 1.053 79 S HN 0.511 nan 8.310 nan 0.000 0.482 80 I N 2.093 122.406 120.570 -0.428 0.000 2.509 80 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 80 I C 0.810 176.854 176.117 -0.122 0.000 1.020 80 I CA -0.480 60.663 61.300 -0.262 0.000 1.088 80 I CB 2.378 40.253 38.000 -0.208 0.000 1.267 80 I HN 0.799 nan 8.210 nan 0.000 0.430 81 S N 2.528 118.188 115.700 -0.066 0.000 2.891 81 S HA 0.069 4.539 4.470 -0.000 0.000 0.247 81 S C 0.851 175.452 174.600 0.001 0.000 1.063 81 S CA -0.184 57.998 58.200 -0.031 0.000 0.857 81 S CB 0.014 63.193 63.200 -0.035 0.000 0.800 81 S HN 0.710 nan 8.310 nan 0.000 0.540 82 N N 2.030 120.733 118.700 0.007 0.000 2.839 82 N HA 0.468 5.207 4.740 -0.000 0.000 0.314 82 N C -0.350 175.176 175.510 0.027 0.000 1.449 82 N CA -0.172 52.887 53.050 0.015 0.000 1.050 82 N CB 0.358 38.850 38.487 0.008 0.000 1.364 82 N HN 0.529 nan 8.380 nan 0.000 0.512 83 A N 1.661 124.509 122.820 0.047 0.000 2.520 83 A HA 0.047 4.367 4.320 -0.000 0.000 0.245 83 A C 0.144 177.733 177.584 0.008 0.000 1.072 83 A CA 0.043 52.128 52.037 0.081 0.000 0.761 83 A CB 0.023 19.119 19.000 0.161 0.000 1.004 83 A HN 0.711 nan 8.150 nan 0.000 0.499 84 N N 1.867 120.559 118.700 -0.013 0.000 2.442 84 N HA 0.513 5.253 4.740 -0.000 0.000 0.274 84 N C -1.209 174.177 175.510 -0.208 0.000 1.002 84 N CA -0.421 52.577 53.050 -0.086 0.000 0.910 84 N CB 0.714 39.177 38.487 -0.040 0.000 1.244 84 N HN 0.489 nan 8.380 nan 0.000 0.492 85 I N 3.150 123.519 120.570 -0.334 0.000 2.371 85 I HA 0.248 4.418 4.170 -0.000 0.000 0.282 85 I C -0.076 175.890 176.117 -0.252 0.000 1.031 85 I CA -0.676 60.319 61.300 -0.508 0.000 1.180 85 I CB 0.993 38.572 38.000 -0.703 0.000 1.336 85 I HN 0.333 nan 8.210 nan 0.000 0.467 86 K N 7.343 127.644 120.400 -0.164 0.000 2.253 86 K HA 0.600 4.920 4.320 -0.000 0.000 0.277 86 K C -0.589 175.958 176.600 -0.089 0.000 1.053 86 K CA -0.364 55.865 56.287 -0.098 0.000 0.892 86 K CB 1.637 34.102 32.500 -0.058 0.000 1.102 86 K HN 0.512 nan 8.250 nan 0.000 0.469 87 I N 1.042 121.556 120.570 -0.094 0.000 2.648 87 I HA 0.310 4.480 4.170 -0.000 0.000 0.304 87 I C -0.068 175.944 176.117 -0.174 0.000 1.009 87 I CA -0.676 60.566 61.300 -0.097 0.000 1.114 87 I CB 2.193 40.159 38.000 -0.058 0.000 1.293 87 I HN 0.452 nan 8.210 nan 0.000 0.449 88 S N 1.329 116.894 115.700 -0.225 0.000 2.569 88 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 88 S C -0.290 174.029 174.600 -0.469 0.000 1.111 88 S CA -0.637 57.344 58.200 -0.365 0.000 0.887 88 S CB 2.357 65.431 63.200 -0.210 0.000 1.095 88 S HN 0.999 nan 8.310 nan 0.000 0.476 89 G N 1.143 109.497 108.800 -0.743 0.000 2.490 89 G HA2 0.600 4.560 3.960 -0.000 0.000 0.308 89 G HA3 0.600 4.560 3.960 -0.000 0.000 0.308 89 G C -2.178 172.549 174.900 -0.287 0.000 1.286 89 G CA -0.753 44.042 45.100 -0.508 0.000 0.825 89 G HN 0.556 nan 8.290 nan 0.000 0.479 90 K N -0.440 119.932 120.400 -0.047 0.000 2.395 90 K HA 0.699 5.019 4.320 -0.000 0.000 0.245 90 K C -1.145 175.612 176.600 0.261 0.000 1.017 90 K CA -0.867 55.404 56.287 -0.026 0.000 0.852 90 K CB 2.757 34.984 32.500 -0.456 0.000 1.311 90 K HN 0.748 nan 8.250 nan 0.000 0.452 91 W N 0.262 121.680 121.300 0.196 0.000 3.137 91 W HA 0.543 5.203 4.660 -0.000 0.000 0.324 91 W C -1.845 174.787 176.519 0.189 0.000 1.253 91 W CA -0.914 56.527 57.345 0.160 0.000 1.183 91 W CB 0.908 30.250 29.460 -0.195 0.000 1.424 91 W HN 0.599 nan 8.180 nan 0.000 0.566 92 K N 1.426 122.024 120.400 0.330 0.000 2.543 92 K HA 0.815 5.135 4.320 -0.000 0.000 0.255 92 K C -1.653 175.152 176.600 0.342 0.000 0.934 92 K CA -0.732 55.646 56.287 0.152 0.000 0.810 92 K CB 2.214 34.751 32.500 0.061 0.000 1.315 92 K HN 0.715 nan 8.250 nan 0.000 0.433 93 A N 2.124 125.195 122.820 0.417 0.000 2.435 93 A HA 0.562 4.882 4.320 -0.000 0.000 0.304 93 A C -1.526 176.297 177.584 0.398 0.000 1.064 93 A CA -0.700 51.630 52.037 0.489 0.000 0.727 93 A CB 2.146 21.509 19.000 0.606 0.000 1.284 93 A HN 0.758 nan 8.150 nan 0.000 0.415 94 Q N 1.009 121.038 119.800 0.382 0.000 2.292 94 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 94 Q C -1.291 174.840 176.000 0.219 0.000 1.024 94 Q CA -0.462 55.491 55.803 0.250 0.000 0.768 94 Q CB 1.451 30.272 28.738 0.138 0.000 1.250 94 Q HN 0.660 nan 8.270 nan 0.000 0.447 95 K N 4.496 125.015 120.400 0.198 0.000 2.521 95 K HA 0.355 4.675 4.320 -0.000 0.000 0.248 95 K C -0.099 176.510 176.600 0.015 0.000 0.978 95 K CA -0.257 56.100 56.287 0.117 0.000 0.947 95 K CB 0.720 33.336 32.500 0.193 0.000 1.165 95 K HN 0.881 nan 8.250 nan 0.000 0.445 96 R N 1.932 122.367 120.500 -0.108 0.000 3.992 96 R HA -0.299 4.041 4.340 -0.000 0.000 0.330 96 R C -0.308 175.806 176.300 -0.310 0.000 0.242 96 R CA 2.303 58.235 56.100 -0.281 0.000 1.095 96 R CB -1.268 28.908 30.300 -0.207 0.000 1.002 96 R HN 0.563 nan 8.270 nan 0.000 0.559 97 F N 0.868 120.839 119.950 0.035 0.000 2.664 97 F HA 0.395 4.922 4.527 -0.000 0.000 0.303 97 F C 0.744 176.575 175.800 0.052 0.000 1.092 97 F CA -0.037 57.984 58.000 0.035 0.000 1.305 97 F CB 0.387 39.402 39.000 0.025 0.000 1.054 97 F HN 0.144 nan 8.300 nan 0.000 0.565 98 L N 2.019 123.362 121.223 0.200 0.000 2.278 98 L HA 0.269 4.609 4.340 -0.000 0.000 0.287 98 L C -0.187 176.790 176.870 0.178 0.000 1.072 98 L CA -0.144 54.804 54.840 0.181 0.000 0.819 98 L CB 0.398 42.562 42.059 0.175 0.000 1.176 98 L HN -0.039 nan 8.230 nan 0.000 0.435 99 K N 6.282 126.775 120.400 0.156 0.000 2.307 99 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 99 K C -1.037 175.641 176.600 0.129 0.000 0.973 99 K CA -0.375 55.993 56.287 0.136 0.000 0.846 99 K CB 1.901 34.456 32.500 0.092 0.000 1.100 99 K HN 0.545 nan 8.250 nan 0.000 0.438 100 M N 2.013 121.708 119.600 0.158 0.000 2.253 100 M HA 0.263 4.743 4.480 -0.000 0.000 0.314 100 M C -0.637 175.598 176.300 -0.109 0.000 1.019 100 M CA -0.553 54.823 55.300 0.127 0.000 0.932 100 M CB 2.174 34.973 32.600 0.332 0.000 1.606 100 M HN 0.597 nan 8.290 nan 0.000 0.430 101 S N 1.364 116.876 115.700 -0.313 0.000 2.599 101 S HA 1.054 5.524 4.470 -0.000 0.000 0.287 101 S C -0.497 173.623 174.600 -0.801 0.000 1.105 101 S CA -0.712 57.104 58.200 -0.639 0.000 0.899 101 S CB 2.463 65.490 63.200 -0.288 0.000 1.100 101 S HN 1.071 nan 8.310 nan 0.000 0.482 102 G N 0.776 108.931 108.800 -1.075 0.000 2.355 102 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 102 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 102 G C -1.990 172.623 174.900 -0.477 0.000 1.507 102 G CA -1.038 43.703 45.100 -0.598 0.000 0.823 102 G HN 0.708 nan 8.290 nan 0.000 0.569 103 N N -0.964 117.725 118.700 -0.019 0.000 2.463 103 N HA 0.811 5.551 4.740 -0.000 0.000 0.270 103 N C -0.490 175.308 175.510 0.479 0.000 1.205 103 N CA -0.090 53.038 53.050 0.131 0.000 0.974 103 N CB 1.068 39.572 38.487 0.028 0.000 1.197 103 N HN 0.666 nan 8.380 nan 0.000 0.504 104 F N -2.092 118.025 119.950 0.279 0.000 2.626 104 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 104 F C -1.502 174.359 175.800 0.101 0.000 1.088 104 F CA -1.081 57.065 58.000 0.243 0.000 0.949 104 F CB 1.513 40.704 39.000 0.317 0.000 1.322 104 F HN 0.140 nan 8.300 nan 0.000 0.461 105 D N 2.413 122.868 120.400 0.092 0.000 2.350 105 D HA 0.612 5.252 4.640 -0.000 0.000 0.245 105 D C -1.391 174.926 176.300 0.028 0.000 1.036 105 D CA -0.173 53.804 54.000 -0.038 0.000 0.848 105 D CB 2.632 43.467 40.800 0.059 0.000 1.307 105 D HN 0.851 nan 8.370 nan 0.000 0.469 106 L N 0.402 121.586 121.223 -0.065 0.000 2.401 106 L HA 0.607 4.947 4.340 -0.000 0.000 0.266 106 L C -1.300 175.521 176.870 -0.082 0.000 0.991 106 L CA -0.320 54.464 54.840 -0.095 0.000 0.818 106 L CB 1.787 43.819 42.059 -0.044 0.000 1.321 106 L HN 0.248 nan 8.230 nan 0.000 0.413 107 S N 5.224 120.864 115.700 -0.100 0.000 2.647 107 S HA 0.596 5.066 4.470 -0.000 0.000 0.300 107 S C -0.709 173.849 174.600 -0.070 0.000 1.129 107 S CA -0.399 57.760 58.200 -0.069 0.000 1.029 107 S CB 1.364 64.547 63.200 -0.028 0.000 1.007 107 S HN 0.442 nan 8.310 nan 0.000 0.484 108 I N 3.162 123.675 120.570 -0.095 0.000 2.330 108 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 108 I C 0.152 176.210 176.117 -0.098 0.000 1.001 108 I CA -0.241 61.008 61.300 -0.086 0.000 1.193 108 I CB 1.215 39.145 38.000 -0.116 0.000 1.345 108 I HN 0.559 nan 8.210 nan 0.000 0.461 109 E N 3.342 123.506 120.200 -0.060 0.000 2.393 109 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 109 E C 0.231 176.820 176.600 -0.019 0.000 0.941 109 E CA -0.911 55.457 56.400 -0.054 0.000 0.801 109 E CB 1.926 31.585 29.700 -0.068 0.000 1.313 109 E HN 0.760 nan 8.360 nan 0.000 0.435 110 G N 1.488 110.286 108.800 -0.004 0.000 2.295 110 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.287 110 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.287 110 G C -0.080 174.855 174.900 0.058 0.000 1.055 110 G CA 0.818 45.935 45.100 0.030 0.000 0.922 110 G HN 0.357 nan 8.290 nan 0.000 0.503 111 M N 1.001 120.626 119.600 0.042 0.000 2.180 111 M HA 0.577 5.057 4.480 -0.000 0.000 0.358 111 M C 0.351 176.702 176.300 0.085 0.000 1.233 111 M CA -0.312 55.029 55.300 0.068 0.000 1.114 111 M CB 1.158 33.788 32.600 0.050 0.000 1.594 111 M HN 0.373 nan 8.290 nan 0.000 0.467 112 S N 6.367 122.135 115.700 0.113 0.000 2.552 112 S HA 0.663 5.133 4.470 -0.000 0.000 0.314 112 S C -1.006 173.628 174.600 0.056 0.000 1.099 112 S CA -0.796 57.441 58.200 0.060 0.000 1.070 112 S CB 0.600 63.822 63.200 0.036 0.000 0.998 112 S HN 0.737 nan 8.310 nan 0.000 0.474 113 I N 3.663 124.234 120.570 0.000 0.000 2.389 113 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 113 I C -0.107 175.964 176.117 -0.075 0.000 0.999 113 I CA -0.516 60.782 61.300 -0.003 0.000 1.129 113 I CB 2.016 40.024 38.000 0.013 0.000 1.288 113 I HN 0.543 nan 8.210 nan 0.000 0.444 114 S N 4.851 120.536 115.700 -0.025 0.000 2.502 114 S HA 0.897 5.367 4.470 -0.000 0.000 0.304 114 S C -0.876 173.746 174.600 0.037 0.000 1.097 114 S CA -0.356 57.825 58.200 -0.031 0.000 1.045 114 S CB 1.402 64.587 63.200 -0.026 0.000 1.019 114 S HN 0.739 nan 8.310 nan 0.000 0.481 115 A N 3.920 126.792 122.820 0.087 0.000 2.455 115 A HA 0.674 4.994 4.320 -0.000 0.000 0.300 115 A C -1.620 176.042 177.584 0.130 0.000 1.040 115 A CA -0.791 51.326 52.037 0.133 0.000 0.697 115 A CB 1.302 20.432 19.000 0.215 0.000 1.265 115 A HN 0.731 nan 8.150 nan 0.000 0.407 116 D N 1.286 121.735 120.400 0.082 0.000 2.232 116 D HA 0.529 5.169 4.640 -0.000 0.000 0.242 116 D C -0.627 175.701 176.300 0.047 0.000 1.093 116 D CA 0.210 54.246 54.000 0.060 0.000 0.845 116 D CB 1.274 42.096 40.800 0.037 0.000 1.124 116 D HN 0.402 nan 8.370 nan 0.000 0.467 117 L N 2.874 124.119 121.223 0.037 0.000 2.287 117 L HA 0.400 4.740 4.340 -0.000 0.000 0.287 117 L C 0.167 177.033 176.870 -0.006 0.000 1.022 117 L CA -0.708 54.136 54.840 0.008 0.000 0.814 117 L CB 1.125 43.178 42.059 -0.010 0.000 1.217 117 L HN 0.179 nan 8.230 nan 0.000 0.420 118 K N 4.349 124.743 120.400 -0.011 0.000 2.213 118 K HA 0.590 4.910 4.320 -0.000 0.000 0.270 118 K C -1.116 175.466 176.600 -0.030 0.000 1.002 118 K CA -0.555 55.721 56.287 -0.017 0.000 0.868 118 K CB 1.085 33.579 32.500 -0.010 0.000 1.093 118 K HN 0.490 nan 8.250 nan 0.000 0.454 119 L N 3.145 124.343 121.223 -0.042 0.000 2.307 119 L HA 0.610 4.950 4.340 -0.000 0.000 0.282 119 L C 0.556 177.398 176.870 -0.045 0.000 1.051 119 L CA -0.481 54.325 54.840 -0.057 0.000 0.804 119 L CB 1.818 43.828 42.059 -0.080 0.000 1.197 119 L HN 0.837 nan 8.230 nan 0.000 0.431 120 G N 0.595 109.369 108.800 -0.043 0.000 2.866 120 G HA2 0.606 4.565 3.960 -0.000 0.000 0.289 120 G HA3 0.606 4.565 3.960 -0.000 0.000 0.289 120 G C -1.796 173.084 174.900 -0.034 0.000 1.396 120 G CA -0.366 44.714 45.100 -0.034 0.000 0.848 120 G HN 0.470 nan 8.290 nan 0.000 0.515 121 S N -0.881 114.803 115.700 -0.027 0.000 2.570 121 S HA 0.582 5.052 4.470 -0.000 0.000 0.286 121 S C -1.412 173.178 174.600 -0.017 0.000 1.099 121 S CA -0.770 57.416 58.200 -0.023 0.000 0.913 121 S CB 1.906 65.091 63.200 -0.025 0.000 1.085 121 S HN 0.558 nan 8.310 nan 0.000 0.480 122 N N 3.151 121.843 118.700 -0.014 0.000 2.558 122 N HA 0.425 5.165 4.740 -0.000 0.000 0.242 122 N C -1.605 173.897 175.510 -0.013 0.000 0.979 122 N CA -2.273 50.770 53.050 -0.012 0.000 0.931 122 N CB 1.708 40.191 38.487 -0.008 0.000 1.122 122 N HN 0.398 nan 8.380 nan 0.000 0.508 123 P HA -0.124 nan 4.420 nan 0.000 0.216 123 P C 0.860 178.149 177.300 -0.018 0.000 1.153 123 P CA 1.530 64.620 63.100 -0.016 0.000 0.848 123 P CB 0.010 31.701 31.700 -0.016 0.000 0.787 124 T N -2.685 111.859 114.554 -0.016 0.000 3.072 124 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 124 T C 1.720 176.408 174.700 -0.020 0.000 1.127 124 T CA 1.342 63.431 62.100 -0.018 0.000 1.107 124 T CB -0.740 68.119 68.868 -0.016 0.000 0.910 124 T HN 0.297 nan 8.240 nan 0.000 0.513 125 S N -0.674 115.015 115.700 -0.017 0.000 2.628 125 S HA 0.518 4.988 4.470 -0.000 0.000 0.246 125 S C 1.770 176.361 174.600 -0.014 0.000 1.062 125 S CA 0.284 58.474 58.200 -0.017 0.000 1.028 125 S CB -0.012 63.182 63.200 -0.011 0.000 0.985 125 S HN 1.013 nan 8.310 nan 0.000 0.551 126 G N 2.012 110.804 108.800 -0.012 0.000 2.153 126 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 126 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 126 G C -0.141 174.759 174.900 -0.001 0.000 0.994 126 G CA 0.294 45.390 45.100 -0.007 0.000 0.698 126 G HN 0.477 nan 8.290 nan 0.000 0.521 127 K N 0.927 121.325 120.400 -0.003 0.000 2.110 127 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 127 K C -2.181 174.417 176.600 -0.004 0.000 0.975 127 K CA -1.863 54.425 56.287 0.001 0.000 0.895 127 K CB 2.086 34.588 32.500 0.002 0.000 1.060 127 K HN 0.175 nan 8.250 nan 0.000 0.448 128 P HA 0.091 nan 4.420 nan 0.000 0.276 128 P C -0.490 176.804 177.300 -0.009 0.000 1.244 128 P CA -0.168 62.920 63.100 -0.020 0.000 0.801 128 P CB 0.770 32.448 31.700 -0.037 0.000 1.006 129 T N -0.824 113.717 114.554 -0.022 0.000 2.916 129 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 129 T C -0.694 173.992 174.700 -0.024 0.000 1.055 129 T CA -0.810 61.284 62.100 -0.010 0.000 1.009 129 T CB 1.393 70.256 68.868 -0.009 0.000 1.118 129 T HN 0.401 nan 8.240 nan 0.000 0.497 130 I N 1.481 122.046 120.570 -0.007 0.000 2.649 130 I HA 0.649 4.819 4.170 -0.000 0.000 0.289 130 I C -0.825 175.292 176.117 -0.001 0.000 1.222 130 I CA 0.020 61.310 61.300 -0.016 0.000 1.046 130 I CB 2.090 40.077 38.000 -0.022 0.000 1.272 130 I HN 1.209 nan 8.210 nan 0.000 0.425 131 T N 2.888 117.439 114.554 -0.005 0.000 2.896 131 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 131 T C -0.936 173.766 174.700 0.004 0.000 1.108 131 T CA -0.780 61.321 62.100 0.003 0.000 1.004 131 T CB 1.240 70.111 68.868 0.004 0.000 1.159 131 T HN 0.810 nan 8.240 nan 0.000 0.499 132 C N 3.091 122.398 119.300 0.011 0.000 2.246 132 C HA 0.617 5.077 4.460 -0.000 0.000 0.329 132 C C 1.940 176.943 174.990 0.021 0.000 1.221 132 C CA 0.210 59.239 59.018 0.019 0.000 1.697 132 C CB -0.917 26.838 27.740 0.026 0.000 2.312 132 C HN 1.038 nan 8.230 nan 0.000 0.509 133 S N 3.640 119.352 115.700 0.020 0.000 2.446 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 133 S C 0.552 175.166 174.600 0.023 0.000 1.016 133 S CA 0.145 58.356 58.200 0.018 0.000 0.943 133 S CB -0.049 63.159 63.200 0.013 0.000 0.786 133 S HN 0.719 nan 8.310 nan 0.000 0.508 134 S N -0.693 115.026 115.700 0.031 0.000 2.537 134 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 134 S C -1.429 173.198 174.600 0.046 0.000 1.148 134 S CA -0.681 57.540 58.200 0.034 0.000 0.868 134 S CB 1.778 64.994 63.200 0.028 0.000 1.115 134 S HN 0.563 nan 8.310 nan 0.000 0.461 135 c N 2.611 121.239 118.600 0.047 0.000 3.082 135 c HA 0.924 5.494 4.570 -0.000 0.000 0.324 135 c C -1.526 172.595 174.090 0.052 0.000 1.210 135 c CA -0.152 56.211 56.329 0.058 0.000 1.366 135 c CB 0.925 43.474 42.510 0.065 0.000 1.756 135 c HN 1.134 nan 8.230 nan 0.000 0.485 136 S N 2.974 118.707 115.700 0.055 0.000 2.584 136 S HA 0.610 5.080 4.470 -0.000 0.000 0.280 136 S C -0.946 173.697 174.600 0.071 0.000 1.162 136 S CA -0.295 57.940 58.200 0.059 0.000 0.951 136 S CB 1.316 64.545 63.200 0.049 0.000 1.108 136 S HN 1.272 nan 8.310 nan 0.000 0.464 137 S N 1.356 117.110 115.700 0.089 0.000 2.745 137 S HA 0.707 5.177 4.470 -0.000 0.000 0.292 137 S C -1.122 173.577 174.600 0.164 0.000 1.133 137 S CA -0.345 57.921 58.200 0.110 0.000 0.998 137 S CB 1.054 64.316 63.200 0.103 0.000 1.087 137 S HN 0.962 nan 8.310 nan 0.000 0.551 138 H N 1.383 120.470 119.070 0.029 0.000 3.184 138 H HA 0.324 4.880 4.556 -0.000 0.000 0.317 138 H C -1.743 173.595 175.328 0.017 0.000 1.065 138 H CA -0.353 55.707 56.048 0.019 0.000 1.462 138 H CB 0.359 30.127 29.762 0.010 0.000 2.037 138 H HN 0.554 nan 8.280 nan 0.000 0.431 139 I N 4.834 125.241 120.570 -0.271 0.000 2.359 139 I HA 0.097 4.267 4.170 -0.000 0.000 0.294 139 I C 1.411 177.371 176.117 -0.262 0.000 0.987 139 I CA -0.244 60.952 61.300 -0.172 0.000 1.225 139 I CB 1.623 39.559 38.000 -0.107 0.000 1.366 139 I HN 0.636 nan 8.210 nan 0.000 0.466 140 N N 3.305 121.951 118.700 -0.090 0.000 2.322 140 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 140 N C 0.319 175.820 175.510 -0.016 0.000 1.037 140 N CA 0.495 53.524 53.050 -0.035 0.000 0.869 140 N CB 0.516 39.035 38.487 0.053 0.000 1.036 140 N HN 0.697 nan 8.380 nan 0.000 0.439 141 S N -0.242 115.468 115.700 0.016 0.000 2.599 141 S HA 0.616 5.086 4.470 -0.000 0.000 0.287 141 S C -0.938 173.708 174.600 0.076 0.000 1.105 141 S CA -0.700 57.537 58.200 0.060 0.000 0.899 141 S CB 2.413 65.698 63.200 0.143 0.000 1.100 141 S HN -0.087 nan 8.310 nan 0.000 0.482 142 V N 2.526 122.494 119.914 0.090 0.000 2.462 142 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 142 V C -1.451 174.656 176.094 0.020 0.000 1.020 142 V CA -0.557 61.776 62.300 0.054 0.000 0.857 142 V CB 0.849 32.693 31.823 0.036 0.000 1.013 142 V HN 0.985 nan 8.190 nan 0.000 0.431 143 H N 2.940 121.892 119.070 -0.196 0.000 2.820 143 H HA 0.422 4.978 4.556 -0.000 0.000 0.278 143 H C -0.113 174.851 175.328 -0.608 0.000 1.142 143 H CA -0.211 55.606 56.048 -0.384 0.000 1.346 143 H CB 1.268 30.755 29.762 -0.458 0.000 1.438 143 H HN 0.396 nan 8.280 nan 0.000 0.473 144 V N 4.986 124.603 119.914 -0.495 0.000 2.339 144 V HA 0.035 4.155 4.120 -0.000 0.000 0.261 144 V C 0.218 176.089 176.094 -0.371 0.000 1.058 144 V CA -0.439 61.521 62.300 -0.566 0.000 0.897 144 V CB -0.487 30.762 31.823 -0.957 0.000 1.052 144 V HN 0.868 nan 8.190 nan 0.000 0.480 145 H N 4.795 123.826 119.070 -0.063 0.000 2.680 145 H HA 0.353 4.909 4.556 -0.000 0.000 0.224 145 H C 0.963 176.293 175.328 0.003 0.000 1.866 145 H CA -0.259 55.777 56.048 -0.020 0.000 1.302 145 H CB 0.130 29.897 29.762 0.010 0.000 1.709 145 H HN 0.599 nan 8.280 nan 0.000 0.537 146 I N 0.458 121.049 120.570 0.035 0.000 3.749 146 I HA -0.037 4.133 4.170 -0.000 0.000 0.314 146 I C 0.371 176.498 176.117 0.017 0.000 1.278 146 I CA 0.103 61.415 61.300 0.021 0.000 1.158 146 I CB -0.017 37.855 38.000 -0.214 0.000 1.018 146 I HN 0.288 nan 8.210 nan 0.000 0.435 147 S N 2.450 118.180 115.700 0.050 0.000 2.898 147 S HA 0.170 4.640 4.470 -0.000 0.000 0.324 147 S C 1.070 175.695 174.600 0.042 0.000 1.171 147 S CA 0.540 58.759 58.200 0.032 0.000 1.288 147 S CB -0.117 63.110 63.200 0.045 0.000 1.490 147 S HN 0.666 nan 8.310 nan 0.000 0.570 148 K N -0.186 120.241 120.400 0.045 0.000 2.614 148 K HA 0.618 4.938 4.320 -0.000 0.000 0.183 148 K C 0.406 177.045 176.600 0.065 0.000 1.792 148 K CA 0.601 56.927 56.287 0.066 0.000 1.211 148 K CB -0.202 32.364 32.500 0.110 0.000 1.735 148 K HN 0.731 nan 8.250 nan 0.000 0.587 149 S N 0.021 115.752 115.700 0.052 0.000 2.546 149 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 149 S C -0.020 174.569 174.600 -0.019 0.000 1.121 149 S CA 0.039 58.267 58.200 0.047 0.000 0.887 149 S CB 1.350 64.615 63.200 0.110 0.000 1.094 149 S HN 1.061 nan 8.310 nan 0.000 0.474 150 K N 0.691 121.091 120.400 0.001 0.000 2.095 150 K HA 0.560 4.880 4.320 -0.000 0.000 0.258 150 K C 0.005 176.552 176.600 -0.088 0.000 1.120 150 K CA 0.200 56.478 56.287 -0.014 0.000 1.026 150 K CB -0.174 32.355 32.500 0.047 0.000 1.256 150 K HN 1.613 nan 8.250 nan 0.000 0.360 151 V N 2.564 122.305 119.914 -0.288 0.000 2.719 151 V HA 0.334 4.454 4.120 -0.000 0.000 0.330 151 V C 1.462 177.116 176.094 -0.733 0.000 1.224 151 V CA 0.226 62.052 62.300 -0.790 0.000 1.314 151 V CB 0.539 31.802 31.823 -0.935 0.000 1.416 151 V HN 0.813 nan 8.190 nan 0.000 0.651 152 G N 1.638 110.266 108.800 -0.288 0.000 2.469 152 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 152 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 152 G C 1.034 175.856 174.900 -0.130 0.000 1.136 152 G CA 1.462 46.469 45.100 -0.153 0.000 0.759 152 G HN 1.021 nan 8.290 nan 0.000 0.562 153 W N 0.285 121.497 121.300 -0.148 0.000 2.374 153 W HA 0.119 4.779 4.660 -0.000 0.000 0.288 153 W C 1.778 178.144 176.519 -0.254 0.000 1.218 153 W CA 0.642 57.869 57.345 -0.197 0.000 1.245 153 W CB -0.732 28.585 29.460 -0.238 0.000 1.126 153 W HN 0.093 nan 8.180 nan 0.000 0.545 154 L N 1.094 121.830 121.223 -0.811 0.000 2.109 154 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 154 L C 2.448 179.129 176.870 -0.315 0.000 1.086 154 L CA 1.651 56.114 54.840 -0.629 0.000 0.760 154 L CB -0.704 40.786 42.059 -0.948 0.000 0.910 154 L HN 0.116 nan 8.230 nan 0.000 0.437 155 I N -1.044 119.326 120.570 -0.332 0.000 2.315 155 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 155 I C 2.484 178.574 176.117 -0.044 0.000 1.117 155 I CA 1.096 62.270 61.300 -0.212 0.000 1.404 155 I CB -0.425 37.465 38.000 -0.184 0.000 1.071 155 I HN 0.453 nan 8.210 nan 0.000 0.419 156 Q N 1.669 121.439 119.800 -0.051 0.000 2.050 156 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 156 Q C 2.363 178.344 176.000 -0.032 0.000 0.980 156 Q CA 1.640 57.444 55.803 0.001 0.000 0.840 156 Q CB -0.141 28.591 28.738 -0.010 0.000 0.898 156 Q HN 0.513 nan 8.270 nan 0.000 0.424 157 L N 0.110 121.265 121.223 -0.113 0.000 2.012 157 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 157 L C 2.538 179.255 176.870 -0.254 0.000 1.073 157 L CA 1.584 56.299 54.840 -0.209 0.000 0.748 157 L CB -0.622 41.220 42.059 -0.362 0.000 0.891 157 L HN 0.240 nan 8.230 nan 0.000 0.431 158 F N 0.213 119.909 119.950 -0.423 0.000 2.065 158 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 158 F C 2.797 178.299 175.800 -0.497 0.000 1.112 158 F CA 1.888 59.510 58.000 -0.630 0.000 1.212 158 F CB -0.387 38.021 39.000 -0.987 0.000 0.975 158 F HN 0.150 nan 8.300 nan 0.000 0.476 159 H N -0.345 118.713 119.070 -0.020 0.000 2.423 159 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 159 H C 2.118 177.361 175.328 -0.143 0.000 1.075 159 H CA 1.632 57.644 56.048 -0.060 0.000 1.342 159 H CB -0.300 29.426 29.762 -0.060 0.000 1.395 159 H HN 0.325 nan 8.280 nan 0.000 0.530 160 K N 0.373 120.751 120.400 -0.037 0.000 2.400 160 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 160 K C 1.299 177.837 176.600 -0.104 0.000 1.033 160 K CA 0.456 56.705 56.287 -0.063 0.000 1.021 160 K CB 0.492 32.965 32.500 -0.044 0.000 0.808 160 K HN 0.044 nan 8.250 nan 0.000 0.505 161 K N -0.814 119.478 120.400 -0.180 0.000 2.556 161 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 161 K C 1.697 178.146 176.600 -0.251 0.000 1.423 161 K CA 0.196 56.393 56.287 -0.149 0.000 1.010 161 K CB 0.490 32.953 32.500 -0.061 0.000 1.409 161 K HN 0.055 nan 8.250 nan 0.000 0.538 162 I N 1.176 121.430 120.570 -0.526 0.000 2.810 162 I HA -0.024 4.146 4.170 -0.000 0.000 0.262 162 I C 2.392 177.965 176.117 -0.907 0.000 1.131 162 I CA 0.470 61.258 61.300 -0.853 0.000 1.453 162 I CB 0.082 37.283 38.000 -1.332 0.000 1.161 162 I HN 0.161 nan 8.210 nan 0.000 0.444 163 E N 1.430 121.103 120.200 -0.878 0.000 2.114 163 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 163 E C 2.096 178.543 176.600 -0.255 0.000 1.008 163 E CA 1.898 58.032 56.400 -0.443 0.000 0.810 163 E CB 0.099 29.713 29.700 -0.144 0.000 0.739 163 E HN 0.357 nan 8.360 nan 0.000 0.456 164 S N -0.228 115.344 115.700 -0.215 0.000 2.442 164 S HA -0.107 4.363 4.470 -0.000 0.000 0.236 164 S C 1.680 176.213 174.600 -0.112 0.000 1.007 164 S CA 0.869 58.993 58.200 -0.128 0.000 0.965 164 S CB 0.072 63.214 63.200 -0.096 0.000 0.773 164 S HN 0.448 nan 8.310 nan 0.000 0.504 165 A N 0.635 123.357 122.820 -0.164 0.000 1.973 165 A HA 0.330 4.650 4.320 -0.000 0.000 0.210 165 A C 1.916 179.466 177.584 -0.057 0.000 1.200 165 A CA 0.171 52.159 52.037 -0.080 0.000 0.707 165 A CB -0.483 18.494 19.000 -0.038 0.000 0.862 165 A HN 0.376 nan 8.150 nan 0.000 0.461 166 L N 1.279 122.384 121.223 -0.197 0.000 1.970 166 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 166 L C 2.711 179.582 176.870 0.000 0.000 1.071 166 L CA 2.722 57.511 54.840 -0.084 0.000 0.751 166 L CB -0.526 41.425 42.059 -0.180 0.000 0.889 166 L HN 0.555 nan 8.230 nan 0.000 0.432 167 R N -0.740 119.739 120.500 -0.035 0.000 2.091 167 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 167 R C 2.082 178.383 176.300 0.002 0.000 1.136 167 R CA 1.970 58.060 56.100 -0.017 0.000 0.959 167 R CB -1.212 29.062 30.300 -0.043 0.000 0.856 167 R HN 0.382 nan 8.270 nan 0.000 0.437 168 N N 0.953 119.654 118.700 0.000 0.000 2.166 168 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 168 N C 1.566 177.103 175.510 0.045 0.000 1.019 168 N CA 1.588 54.650 53.050 0.019 0.000 0.856 168 N CB -0.024 38.471 38.487 0.014 0.000 0.993 168 N HN 0.405 nan 8.380 nan 0.000 0.426 169 K N -0.876 119.564 120.400 0.066 0.000 2.228 169 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 169 K C 1.812 178.468 176.600 0.093 0.000 1.051 169 K CA 0.673 57.014 56.287 0.089 0.000 0.960 169 K CB -0.065 32.513 32.500 0.129 0.000 0.743 169 K HN 0.086 nan 8.250 nan 0.000 0.458 170 M N 1.271 120.924 119.600 0.089 0.000 2.200 170 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 170 M C 1.179 177.540 176.300 0.101 0.000 1.066 170 M CA 1.524 56.884 55.300 0.101 0.000 1.127 170 M CB -0.175 32.471 32.600 0.078 0.000 1.379 170 M HN 0.099 nan 8.290 nan 0.000 0.420 171 N N -0.287 118.458 118.700 0.075 0.000 2.309 171 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 171 N C 1.748 177.304 175.510 0.076 0.000 1.018 171 N CA 1.599 54.694 53.050 0.074 0.000 0.876 171 N CB -0.439 38.078 38.487 0.051 0.000 0.972 171 N HN 0.594 nan 8.380 nan 0.000 0.434 172 S N 0.195 115.937 115.700 0.070 0.000 2.377 172 S HA 0.007 4.477 4.470 -0.000 0.000 0.223 172 S C 1.771 176.413 174.600 0.069 0.000 1.030 172 S CA 0.464 58.703 58.200 0.064 0.000 0.970 172 S CB -0.119 63.116 63.200 0.057 0.000 0.830 172 S HN 0.066 nan 8.310 nan 0.000 0.473 173 Q N 1.219 121.068 119.800 0.082 0.000 2.084 173 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 173 Q C 2.551 178.602 176.000 0.085 0.000 0.978 173 Q CA 1.327 57.180 55.803 0.084 0.000 0.844 173 Q CB -0.998 27.802 28.738 0.103 0.000 0.898 173 Q HN 0.520 nan 8.270 nan 0.000 0.426 174 V N 0.165 120.144 119.914 0.108 0.000 2.255 174 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 174 V C 2.483 178.622 176.094 0.074 0.000 1.051 174 V CA 1.759 64.122 62.300 0.105 0.000 1.018 174 V CB -0.681 31.237 31.823 0.157 0.000 0.641 174 V HN 0.370 nan 8.190 nan 0.000 0.445 175 c N -0.496 118.150 118.600 0.076 0.000 2.432 175 c HA -0.105 4.465 4.570 -0.000 0.000 0.282 175 c C 2.702 176.823 174.090 0.053 0.000 1.388 175 c CA 1.105 57.473 56.329 0.066 0.000 1.777 175 c CB -0.964 41.584 42.510 0.064 0.000 1.882 175 c HN 0.680 nan 8.230 nan 0.000 0.520 176 E N 0.697 120.927 120.200 0.050 0.000 2.072 176 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 176 E C 2.049 178.667 176.600 0.031 0.000 0.982 176 E CA 0.887 57.311 56.400 0.040 0.000 0.803 176 E CB 0.095 29.820 29.700 0.041 0.000 0.755 176 E HN 0.420 nan 8.360 nan 0.000 0.453 177 K N 0.354 120.771 120.400 0.029 0.000 2.002 177 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 177 K C 2.249 178.855 176.600 0.009 0.000 1.048 177 K CA 0.980 57.274 56.287 0.011 0.000 0.930 177 K CB -0.673 31.823 32.500 -0.007 0.000 0.714 177 K HN 0.107 nan 8.250 nan 0.000 0.438 178 V N 1.665 121.594 119.914 0.025 0.000 2.255 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 178 V C 2.350 178.460 176.094 0.025 0.000 1.051 178 V CA 2.393 64.714 62.300 0.036 0.000 1.018 178 V CB -1.010 30.863 31.823 0.085 0.000 0.641 178 V HN 0.376 nan 8.190 nan 0.000 0.445 179 T N -0.089 114.484 114.554 0.033 0.000 2.720 179 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 179 T C 1.708 176.417 174.700 0.016 0.000 1.037 179 T CA 2.037 64.153 62.100 0.026 0.000 1.144 179 T CB -0.519 68.367 68.868 0.030 0.000 0.864 179 T HN 0.601 nan 8.240 nan 0.000 0.444 180 N N 0.556 119.265 118.700 0.014 0.000 2.106 180 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 180 N C 2.151 177.663 175.510 0.003 0.000 1.029 180 N CA 1.139 54.195 53.050 0.010 0.000 0.848 180 N CB -0.097 38.397 38.487 0.010 0.000 1.007 180 N HN 0.215 nan 8.380 nan 0.000 0.423 181 S N 0.586 116.283 115.700 -0.005 0.000 2.383 181 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 181 S C 2.209 176.800 174.600 -0.015 0.000 1.030 181 S CA 0.753 58.942 58.200 -0.018 0.000 1.002 181 S CB -0.247 62.931 63.200 -0.037 0.000 0.829 181 S HN 0.116 nan 8.310 nan 0.000 0.467 182 V N 1.437 121.343 119.914 -0.013 0.000 2.223 182 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 182 V C 2.480 178.583 176.094 0.015 0.000 1.045 182 V CA 2.083 64.380 62.300 -0.006 0.000 1.000 182 V CB -1.083 30.735 31.823 -0.008 0.000 0.635 182 V HN 0.424 nan 8.190 nan 0.000 0.445 183 S N 0.088 115.796 115.700 0.014 0.000 2.368 183 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 183 S C 2.111 176.725 174.600 0.023 0.000 1.030 183 S CA 1.843 60.055 58.200 0.019 0.000 0.999 183 S CB -0.259 62.950 63.200 0.016 0.000 0.844 183 S HN 0.595 nan 8.310 nan 0.000 0.459 184 S N 0.266 115.977 115.700 0.018 0.000 2.478 184 S HA 0.190 4.660 4.470 -0.000 0.000 0.222 184 S C 1.538 176.152 174.600 0.024 0.000 1.008 184 S CA 0.484 58.695 58.200 0.019 0.000 0.928 184 S CB 0.182 63.390 63.200 0.013 0.000 0.781 184 S HN 0.402 nan 8.310 nan 0.000 0.518 185 K N -0.339 120.075 120.400 0.024 0.000 2.556 185 K HA 0.354 4.674 4.320 -0.000 0.000 0.201 185 K C 1.591 178.226 176.600 0.059 0.000 1.423 185 K CA -0.135 56.169 56.287 0.029 0.000 1.010 185 K CB -0.030 32.467 32.500 -0.004 0.000 1.409 185 K HN 0.075 nan 8.250 nan 0.000 0.538 186 L N 1.909 123.165 121.223 0.055 0.000 2.023 186 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 186 L C 2.571 179.560 176.870 0.198 0.000 1.073 186 L CA 1.728 56.639 54.840 0.117 0.000 0.745 186 L CB -0.204 41.897 42.059 0.071 0.000 0.900 186 L HN 0.323 nan 8.230 nan 0.000 0.435 187 Q N 0.015 119.891 119.800 0.127 0.000 2.030 187 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 187 Q C -0.630 175.435 176.000 0.108 0.000 0.986 187 Q CA 2.209 58.082 55.803 0.117 0.000 0.843 187 Q CB -0.689 28.087 28.738 0.063 0.000 0.904 187 Q HN 0.290 nan 8.270 nan 0.000 0.420 188 P HA -0.166 nan 4.420 nan 0.000 0.219 188 P C 0.409 177.747 177.300 0.064 0.000 1.146 188 P CA 1.032 64.170 63.100 0.063 0.000 0.808 188 P CB -0.188 31.547 31.700 0.058 0.000 0.779 189 Y N -0.831 119.456 120.300 -0.021 0.000 2.153 189 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 189 Y C 1.755 177.565 175.900 -0.150 0.000 1.127 189 Y CA 1.315 59.350 58.100 -0.109 0.000 1.131 189 Y CB -1.059 37.280 38.460 -0.203 0.000 0.995 189 Y HN -0.198 nan 8.280 nan 0.000 0.505 190 F N 1.055 120.838 119.950 -0.278 0.000 2.722 190 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 190 F C 1.767 177.427 175.800 -0.233 0.000 1.175 190 F CA 1.067 58.862 58.000 -0.341 0.000 1.462 190 F CB -0.309 38.614 39.000 -0.128 0.000 1.111 190 F HN 0.251 nan 8.300 nan 0.000 0.592 191 Q N -0.879 118.888 119.800 -0.054 0.000 2.246 191 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 191 Q C 1.632 177.589 176.000 -0.072 0.000 0.883 191 Q CA 0.620 56.405 55.803 -0.030 0.000 0.952 191 Q CB 0.080 28.818 28.738 0.001 0.000 1.078 191 Q HN 0.365 nan 8.270 nan 0.000 0.493 192 T N -2.248 112.204 114.554 -0.170 0.000 3.107 192 T HA 0.111 4.461 4.350 -0.000 0.000 0.249 192 T C 0.528 175.158 174.700 -0.117 0.000 1.096 192 T CA -0.340 61.675 62.100 -0.141 0.000 1.012 192 T CB 0.051 68.806 68.868 -0.189 0.000 0.977 192 T HN 0.006 nan 8.240 nan 0.000 0.527 193 L N 3.408 124.565 121.223 -0.110 0.000 2.499 193 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 193 L C -2.492 174.368 176.870 -0.018 0.000 1.195 193 L CA -2.111 52.691 54.840 -0.064 0.000 0.882 193 L CB 0.236 42.280 42.059 -0.026 0.000 1.133 193 L HN -0.032 nan 8.230 nan 0.000 0.483 194 P HA 0.063 nan 4.420 nan 0.000 0.271 194 P C 0.158 177.546 177.300 0.145 0.000 1.226 194 P CA -0.092 63.057 63.100 0.083 0.000 0.765 194 P CB 0.938 32.718 31.700 0.135 0.000 0.835 195 V N 3.133 123.113 119.914 0.110 0.000 2.627 195 V HA 0.121 4.241 4.120 -0.000 0.000 0.239 195 V C 0.950 177.098 176.094 0.091 0.000 1.077 195 V CA 1.331 63.692 62.300 0.101 0.000 1.103 195 V CB -0.157 31.690 31.823 0.039 0.000 0.802 195 V HN 0.452 nan 8.190 nan 0.000 0.482 196 M N 1.621 121.262 119.600 0.069 0.000 2.158 196 M HA 0.331 4.811 4.480 -0.000 0.000 0.326 196 M C -0.569 175.812 176.300 0.134 0.000 1.014 196 M CA 0.096 55.445 55.300 0.081 0.000 0.961 196 M CB 0.514 33.109 32.600 -0.008 0.000 1.327 196 M HN 0.141 nan 8.290 nan 0.000 0.393 197 T N 1.878 116.509 114.554 0.129 0.000 2.739 197 T HA 0.235 4.585 4.350 -0.000 0.000 0.298 197 T C 0.343 175.065 174.700 0.037 0.000 0.929 197 T CA -0.391 61.765 62.100 0.092 0.000 1.014 197 T CB 0.960 69.900 68.868 0.120 0.000 0.914 197 T HN 0.396 nan 8.240 nan 0.000 0.509 198 K N 3.946 124.384 120.400 0.063 0.000 2.297 198 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 198 K C 1.087 177.703 176.600 0.027 0.000 1.053 198 K CA -0.472 55.832 56.287 0.028 0.000 0.940 198 K CB 0.327 32.865 32.500 0.063 0.000 1.019 198 K HN 0.730 nan 8.250 nan 0.000 0.475 199 I N -0.174 120.405 120.570 0.015 0.000 3.939 199 I HA 0.202 4.372 4.170 -0.000 0.000 0.313 199 I C -0.435 175.755 176.117 0.120 0.000 1.274 199 I CA -0.196 61.162 61.300 0.098 0.000 1.301 199 I CB 0.138 38.247 38.000 0.182 0.000 1.105 199 I HN 0.571 nan 8.210 nan 0.000 0.427 200 D N 0.004 120.461 120.400 0.095 0.000 2.992 200 D HA 0.102 4.742 4.640 -0.000 0.000 0.349 200 D C 0.580 176.921 176.300 0.069 0.000 1.393 200 D CA 0.214 54.275 54.000 0.101 0.000 0.887 200 D CB 0.378 41.274 40.800 0.160 0.000 1.447 200 D HN -0.090 nan 8.370 nan 0.000 0.524 201 S N -1.064 114.680 115.700 0.072 0.000 2.481 201 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 201 S C 1.497 176.121 174.600 0.040 0.000 0.996 201 S CA 1.159 59.390 58.200 0.051 0.000 0.942 201 S CB -0.461 62.769 63.200 0.049 0.000 0.768 201 S HN 0.353 nan 8.310 nan 0.000 0.520 202 V N 0.974 120.919 119.914 0.051 0.000 2.635 202 V HA 0.472 4.592 4.120 -0.000 0.000 0.233 202 V C 1.431 177.452 176.094 -0.121 0.000 1.097 202 V CA 0.752 63.050 62.300 -0.003 0.000 1.134 202 V CB -0.917 30.940 31.823 0.058 0.000 0.841 202 V HN 0.649 nan 8.190 nan 0.000 0.496 203 A N -0.636 122.069 122.820 -0.191 0.000 2.261 203 A HA 0.854 5.174 4.320 -0.000 0.000 0.323 203 A C 0.080 177.412 177.584 -0.419 0.000 1.107 203 A CA 0.182 51.991 52.037 -0.380 0.000 0.883 203 A CB 1.103 19.782 19.000 -0.535 0.000 1.251 203 A HN 0.640 nan 8.150 nan 0.000 0.502 204 G N -1.280 107.002 108.800 -0.863 0.000 2.684 204 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 204 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 204 G C -1.440 172.811 174.900 -1.081 0.000 1.425 204 G CA -0.579 43.959 45.100 -0.937 0.000 0.822 204 G HN 0.688 nan 8.290 nan 0.000 0.482 205 I N 0.360 120.560 120.570 -0.616 0.000 2.509 205 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 205 I C -0.331 175.642 176.117 -0.239 0.000 1.020 205 I CA -0.757 60.139 61.300 -0.674 0.000 1.088 205 I CB 2.477 39.835 38.000 -1.069 0.000 1.267 205 I HN 0.491 nan 8.210 nan 0.000 0.430 206 N N 4.427 123.049 118.700 -0.129 0.000 2.500 206 N HA 0.236 4.976 4.740 -0.000 0.000 0.236 206 N C -0.790 174.649 175.510 -0.119 0.000 1.022 206 N CA -0.368 52.655 53.050 -0.044 0.000 0.935 206 N CB 0.555 39.058 38.487 0.027 0.000 1.147 206 N HN 0.510 nan 8.380 nan 0.000 0.512 207 Y N 1.784 122.098 120.300 0.024 0.000 2.683 207 Y HA 0.302 4.852 4.550 -0.000 0.000 0.297 207 Y C 1.286 177.178 175.900 -0.015 0.000 1.147 207 Y CA -0.724 57.370 58.100 -0.009 0.000 1.274 207 Y CB 0.348 38.793 38.460 -0.026 0.000 1.143 207 Y HN 0.447 nan 8.280 nan 0.000 0.527 208 G N 0.549 109.415 108.800 0.111 0.000 2.406 208 G HA2 0.311 4.271 3.960 -0.000 0.000 0.251 208 G HA3 0.311 4.271 3.960 -0.000 0.000 0.251 208 G C -0.375 174.550 174.900 0.041 0.000 1.271 208 G CA -0.473 44.660 45.100 0.055 0.000 0.859 208 G HN 0.111 nan 8.290 nan 0.000 0.540 209 L N 1.657 122.892 121.223 0.021 0.000 2.455 209 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 209 L C 1.470 178.337 176.870 -0.005 0.000 1.174 209 L CA 0.377 55.219 54.840 0.003 0.000 0.869 209 L CB 1.616 43.669 42.059 -0.010 0.000 1.130 209 L HN 0.466 nan 8.230 nan 0.000 0.474 210 V N 0.290 120.198 119.914 -0.010 0.000 3.483 210 V HA 0.798 4.918 4.120 -0.000 0.000 0.301 210 V C 0.438 176.518 176.094 -0.024 0.000 1.389 210 V CA 0.438 62.728 62.300 -0.017 0.000 1.101 210 V CB -0.558 31.254 31.823 -0.018 0.000 0.971 210 V HN 0.781 nan 8.190 nan 0.000 0.434 211 A N 0.430 123.235 122.820 -0.026 0.000 2.583 211 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 211 A C -3.302 174.262 177.584 -0.033 0.000 1.045 211 A CA -0.975 51.043 52.037 -0.030 0.000 0.672 211 A CB 0.609 19.588 19.000 -0.035 0.000 1.283 211 A HN 0.071 nan 8.150 nan 0.000 0.419 212 P HA 0.378 nan 4.420 nan 0.000 0.271 212 P C -2.678 174.594 177.300 -0.045 0.000 1.218 212 P CA -0.881 62.197 63.100 -0.038 0.000 0.780 212 P CB -0.396 31.284 31.700 -0.034 0.000 0.901 213 P HA 0.089 nan 4.420 nan 0.000 0.263 213 P C -0.402 176.862 177.300 -0.059 0.000 1.195 213 P CA 0.579 63.641 63.100 -0.064 0.000 0.762 213 P CB 0.078 31.728 31.700 -0.083 0.000 0.799 214 A N 3.445 126.230 122.820 -0.058 0.000 2.290 214 A HA 0.521 4.841 4.320 -0.000 0.000 0.310 214 A C 0.152 177.703 177.584 -0.055 0.000 1.202 214 A CA -0.178 51.826 52.037 -0.055 0.000 0.837 214 A CB 0.262 19.227 19.000 -0.059 0.000 1.139 214 A HN 0.432 nan 8.150 nan 0.000 0.509 215 T N 2.432 116.958 114.554 -0.047 0.000 2.799 215 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 215 T C 0.810 175.487 174.700 -0.039 0.000 0.973 215 T CA 0.125 62.200 62.100 -0.041 0.000 1.035 215 T CB 1.134 69.982 68.868 -0.033 0.000 0.932 215 T HN 0.931 nan 8.240 nan 0.000 0.469 216 T N -0.271 114.259 114.554 -0.040 0.000 2.735 216 T HA 0.708 5.058 4.350 -0.000 0.000 0.262 216 T C 1.742 176.425 174.700 -0.029 0.000 0.955 216 T CA -0.218 61.858 62.100 -0.040 0.000 1.022 216 T CB 0.561 69.395 68.868 -0.056 0.000 1.455 216 T HN 0.373 nan 8.240 nan 0.000 0.583 217 A N -0.264 122.538 122.820 -0.029 0.000 1.968 217 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 217 A C 1.720 179.296 177.584 -0.013 0.000 1.169 217 A CA 1.200 53.225 52.037 -0.019 0.000 0.638 217 A CB -0.680 18.308 19.000 -0.020 0.000 0.812 217 A HN 0.874 nan 8.150 nan 0.000 0.446 218 E N -1.414 118.775 120.200 -0.019 0.000 2.753 218 E HA 0.117 4.467 4.350 -0.000 0.000 0.218 218 E C -0.759 175.837 176.600 -0.006 0.000 0.956 218 E CA 0.490 56.885 56.400 -0.008 0.000 1.244 218 E CB 1.149 30.845 29.700 -0.007 0.000 1.114 218 E HN 0.579 nan 8.360 nan 0.000 0.530 219 T N -1.943 112.599 114.554 -0.020 0.000 2.923 219 T HA 0.366 4.716 4.350 -0.000 0.000 0.311 219 T C -1.209 173.475 174.700 -0.026 0.000 1.183 219 T CA -0.852 61.239 62.100 -0.015 0.000 1.020 219 T CB 1.659 70.505 68.868 -0.036 0.000 1.165 219 T HN -0.054 nan 8.240 nan 0.000 0.482 220 L N 2.648 123.862 121.223 -0.016 0.000 2.262 220 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 220 L C -1.239 175.609 176.870 -0.038 0.000 1.035 220 L CA -0.135 54.683 54.840 -0.036 0.000 0.820 220 L CB 0.448 42.480 42.059 -0.045 0.000 1.204 220 L HN 0.773 nan 8.230 nan 0.000 0.424 221 D N 4.371 124.738 120.400 -0.056 0.000 2.249 221 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 221 D C -0.349 175.917 176.300 -0.057 0.000 1.114 221 D CA -0.000 53.962 54.000 -0.062 0.000 0.854 221 D CB 2.310 43.054 40.800 -0.093 0.000 1.132 221 D HN 0.215 nan 8.370 nan 0.000 0.461 222 V N 3.276 123.165 119.914 -0.042 0.000 2.409 222 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 222 V C -0.097 175.977 176.094 -0.034 0.000 1.020 222 V CA -0.802 61.473 62.300 -0.043 0.000 0.848 222 V CB 1.492 33.288 31.823 -0.044 0.000 0.990 222 V HN 0.338 nan 8.190 nan 0.000 0.430 223 Q N 5.203 124.981 119.800 -0.037 0.000 2.314 223 Q HA 0.687 5.027 4.340 -0.000 0.000 0.259 223 Q C -0.773 175.218 176.000 -0.015 0.000 0.951 223 Q CA -0.118 55.666 55.803 -0.032 0.000 0.909 223 Q CB 2.027 30.739 28.738 -0.042 0.000 1.236 223 Q HN 0.671 nan 8.270 nan 0.000 0.444 224 M N 1.194 120.794 119.600 0.000 0.000 2.664 224 M HA 0.316 4.796 4.480 -0.000 0.000 0.314 224 M C 0.855 177.183 176.300 0.047 0.000 1.200 224 M CA -0.713 54.610 55.300 0.037 0.000 0.916 224 M CB 1.883 34.529 32.600 0.076 0.000 1.717 224 M HN 0.474 nan 8.290 nan 0.000 0.470 225 K N 1.469 121.909 120.400 0.068 0.000 2.002 225 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 225 K C 0.633 177.320 176.600 0.145 0.000 1.048 225 K CA 1.488 57.821 56.287 0.077 0.000 0.930 225 K CB -0.251 32.289 32.500 0.068 0.000 0.714 225 K HN 1.051 nan 8.250 nan 0.000 0.438 226 G N 2.513 111.401 108.800 0.147 0.000 2.367 226 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.295 226 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.295 226 G C -0.764 174.408 174.900 0.453 0.000 1.019 226 G CA 0.997 46.227 45.100 0.216 0.000 1.224 226 G HN 0.592 nan 8.290 nan 0.000 0.510 227 E N -0.012 120.348 120.200 0.268 0.000 2.290 227 E HA 0.671 5.021 4.350 -0.000 0.000 0.274 227 E C -0.657 175.987 176.600 0.074 0.000 0.889 227 E CA -1.431 55.105 56.400 0.226 0.000 0.760 227 E CB 1.225 31.073 29.700 0.246 0.000 1.206 227 E HN 0.022 nan 8.360 nan 0.000 0.419 228 F N 2.603 122.410 119.950 -0.238 0.000 2.471 228 F HA 0.267 4.794 4.527 0.000 0.000 0.353 228 F C 0.108 175.770 175.800 -0.229 0.000 1.113 228 F CA 0.160 57.949 58.000 -0.352 0.000 1.262 228 F CB 0.390 39.091 39.000 -0.498 0.000 1.146 228 F HN 0.482 nan 8.300 nan 0.000 0.578 229 Y N -0.598 119.657 120.300 -0.076 0.000 2.633 229 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 229 Y C -0.779 175.060 175.900 -0.101 0.000 1.045 229 Y CA -1.712 56.337 58.100 -0.086 0.000 1.098 229 Y CB 1.257 39.666 38.460 -0.085 0.000 1.296 229 Y HN 0.408 nan 8.280 nan 0.000 0.494 230 S N -0.092 115.668 115.700 0.100 0.000 2.513 230 S HA 0.334 4.804 4.470 -0.000 0.000 0.299 230 S C -0.044 174.666 174.600 0.184 0.000 1.087 230 S CA -0.591 57.617 58.200 0.014 0.000 1.012 230 S CB 1.607 64.781 63.200 -0.042 0.000 1.044 230 S HN 0.897 nan 8.310 nan 0.000 0.485 231 E N 2.713 123.000 120.200 0.146 0.000 2.340 231 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 231 E C 2.117 178.751 176.600 0.058 0.000 0.996 231 E CA 0.697 57.178 56.400 0.134 0.000 0.869 231 E CB -0.063 29.723 29.700 0.143 0.000 0.835 231 E HN 0.846 nan 8.360 nan 0.000 0.493 232 N N -0.200 118.521 118.700 0.035 0.000 2.409 232 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 232 N C 0.509 176.027 175.510 0.012 0.000 1.032 232 N CA 1.398 54.459 53.050 0.018 0.000 0.898 232 N CB -0.216 38.276 38.487 0.009 0.000 0.971 232 N HN 0.342 nan 8.380 nan 0.000 0.441 233 H N -3.170 115.908 119.070 0.014 0.000 3.163 233 H HA 0.608 5.164 4.556 -0.000 0.000 0.322 233 H C -0.759 174.575 175.328 0.009 0.000 1.047 233 H CA 0.063 56.115 56.048 0.007 0.000 1.418 233 H CB -0.713 29.048 29.762 -0.001 0.000 2.016 233 H HN 1.025 nan 8.280 nan 0.000 0.454 234 H N 0.125 119.200 119.070 0.008 0.000 2.580 234 H HA 0.806 5.362 4.556 -0.000 0.000 0.322 234 H C 0.191 175.515 175.328 -0.006 0.000 1.082 234 H CA 0.132 56.185 56.048 0.007 0.000 1.383 234 H CB 0.391 30.152 29.762 -0.001 0.000 1.450 234 H HN 1.724 nan 8.280 nan 0.000 0.505 235 N N 3.552 122.245 118.700 -0.013 0.000 2.478 235 N HA 0.530 5.270 4.740 -0.000 0.000 0.291 235 N C -2.839 172.643 175.510 -0.046 0.000 1.090 235 N CA -1.276 51.758 53.050 -0.028 0.000 0.911 235 N CB 1.724 40.193 38.487 -0.030 0.000 1.546 235 N HN 0.802 nan 8.380 nan 0.000 0.500 236 P HA 0.438 nan 4.420 nan 0.000 0.275 236 P C -2.764 174.446 177.300 -0.149 0.000 1.228 236 P CA -0.811 62.247 63.100 -0.071 0.000 0.786 236 P CB 0.316 31.989 31.700 -0.045 0.000 0.927 237 P HA 0.175 nan 4.420 nan 0.000 0.271 237 P C -1.936 175.011 177.300 -0.587 0.000 1.216 237 P CA -1.227 61.501 63.100 -0.619 0.000 0.771 237 P CB -0.469 30.657 31.700 -0.958 0.000 0.864 238 P HA 0.129 nan 4.420 nan 0.000 0.235 238 P C -1.029 176.327 177.300 0.094 0.000 1.725 238 P CA 0.136 63.160 63.100 -0.126 0.000 0.894 238 P CB -0.624 31.120 31.700 0.073 0.000 1.704 239 F N -2.921 117.114 119.950 0.142 0.000 2.807 239 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 239 F C -1.596 174.342 175.800 0.231 0.000 1.162 239 F CA -1.827 56.273 58.000 0.166 0.000 0.910 239 F CB 0.378 39.477 39.000 0.166 0.000 1.314 239 F HN -0.091 nan 8.300 nan 0.000 0.454 240 A N 0.855 123.894 122.820 0.365 0.000 2.355 240 A HA 0.938 5.258 4.320 -0.000 0.000 0.324 240 A C -3.020 174.606 177.584 0.071 0.000 1.117 240 A CA -2.109 49.994 52.037 0.110 0.000 0.785 240 A CB 1.031 20.056 19.000 0.042 0.000 1.254 240 A HN 0.527 nan 8.150 nan 0.000 0.453 241 P HA 0.276 nan 4.420 nan 0.000 0.269 241 P C -2.458 174.835 177.300 -0.013 0.000 1.209 241 P CA -0.667 62.331 63.100 -0.170 0.000 0.776 241 P CB 0.202 31.670 31.700 -0.386 0.000 0.876 242 P HA 0.054 nan 4.420 nan 0.000 0.279 242 P C -0.754 176.557 177.300 0.019 0.000 1.252 242 P CA -0.301 62.846 63.100 0.079 0.000 0.811 242 P CB 0.603 32.402 31.700 0.165 0.000 1.035 243 V N -0.403 119.522 119.914 0.017 0.000 2.415 243 V HA 0.250 4.370 4.120 -0.000 0.000 0.267 243 V C 0.520 176.577 176.094 -0.062 0.000 1.042 243 V CA -0.177 62.105 62.300 -0.029 0.000 1.000 243 V CB -0.695 31.121 31.823 -0.012 0.000 1.015 243 V HN 0.358 nan 8.190 nan 0.000 0.478 244 M N 6.024 125.512 119.600 -0.188 0.000 2.435 244 M HA 0.328 4.808 4.480 -0.000 0.000 0.344 244 M C 0.263 176.391 176.300 -0.287 0.000 1.329 244 M CA 0.156 55.190 55.300 -0.444 0.000 1.320 244 M CB 0.184 32.392 32.600 -0.653 0.000 1.309 244 M HN 0.891 nan 8.290 nan 0.000 0.451 245 E N 3.850 123.989 120.200 -0.102 0.000 2.070 245 E HA 0.464 4.814 4.350 -0.000 0.000 0.261 245 E C -1.095 175.586 176.600 0.135 0.000 0.926 245 E CA -0.604 55.752 56.400 -0.073 0.000 0.760 245 E CB 0.310 30.004 29.700 -0.011 0.000 1.133 245 E HN 0.479 nan 8.360 nan 0.000 0.420 246 F N 0.144 120.100 119.950 0.010 0.000 2.556 246 F HA 0.658 5.185 4.527 -0.000 0.000 0.327 246 F C -2.301 173.495 175.800 -0.008 0.000 1.059 246 F CA -3.523 54.528 58.000 0.084 0.000 0.953 246 F CB 0.166 39.225 39.000 0.098 0.000 1.227 246 F HN 0.099 nan 8.300 nan 0.000 0.478 247 P HA 0.147 nan 4.420 nan 0.000 0.264 247 P C -0.658 176.640 177.300 -0.003 0.000 1.229 247 P CA 0.061 63.214 63.100 0.089 0.000 0.780 247 P CB 0.589 32.356 31.700 0.112 0.000 0.808 248 A N 3.630 126.396 122.820 -0.091 0.000 2.484 248 A HA 0.492 4.812 4.320 -0.000 0.000 0.268 248 A C 0.595 178.102 177.584 -0.128 0.000 1.114 248 A CA 0.023 51.971 52.037 -0.149 0.000 0.780 248 A CB -0.285 18.638 19.000 -0.129 0.000 1.061 248 A HN 0.725 nan 8.150 nan 0.000 0.505 249 A N 1.706 124.387 122.820 -0.231 0.000 2.387 249 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 249 A C 0.310 177.932 177.584 0.064 0.000 1.165 249 A CA 0.186 52.173 52.037 -0.083 0.000 0.814 249 A CB 0.650 19.612 19.000 -0.062 0.000 1.357 249 A HN 1.965 nan 8.150 nan 0.000 0.443 250 H N -0.869 118.276 119.070 0.125 0.000 2.750 250 H HA 0.426 4.982 4.556 -0.000 0.000 0.252 250 H C 0.216 175.625 175.328 0.135 0.000 1.176 250 H CA 0.806 56.941 56.048 0.145 0.000 0.987 250 H CB -0.243 29.569 29.762 0.083 0.000 1.810 250 H HN 0.699 nan 8.280 nan 0.000 0.630 251 D N -0.170 120.335 120.400 0.176 0.000 2.162 251 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 251 D C 1.181 177.491 176.300 0.018 0.000 0.967 251 D CA 0.865 54.922 54.000 0.096 0.000 0.840 251 D CB 0.534 41.401 40.800 0.111 0.000 0.972 251 D HN 0.361 nan 8.370 nan 0.000 0.482 252 R N -0.468 120.032 120.500 0.000 0.000 2.923 252 R HA 0.465 4.805 4.340 -0.000 0.000 0.252 252 R C 1.086 177.317 176.300 -0.114 0.000 1.130 252 R CA -0.475 55.502 56.100 -0.205 0.000 1.043 252 R CB 0.641 30.629 30.300 -0.520 0.000 1.205 252 R HN 0.011 nan 8.270 nan 0.000 0.495 253 M N 0.208 119.709 119.600 -0.165 0.000 2.216 253 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 253 M C 0.995 177.303 176.300 0.012 0.000 1.080 253 M CA 1.293 56.565 55.300 -0.048 0.000 1.153 253 M CB 0.094 32.654 32.600 -0.066 0.000 1.356 253 M HN 0.348 nan 8.290 nan 0.000 0.432 254 V N -2.940 116.927 119.914 -0.078 0.000 2.960 254 V HA 0.552 4.672 4.120 -0.000 0.000 0.315 254 V C -1.645 174.389 176.094 -0.100 0.000 1.087 254 V CA -1.033 61.285 62.300 0.031 0.000 0.982 254 V CB 1.628 33.498 31.823 0.078 0.000 1.039 254 V HN 0.189 nan 8.190 nan 0.000 0.437 255 Y N 1.952 122.332 120.300 0.134 0.000 2.421 255 Y HA 0.789 5.339 4.550 -0.000 0.000 0.339 255 Y C -0.755 175.234 175.900 0.148 0.000 0.996 255 Y CA -0.659 57.520 58.100 0.132 0.000 1.046 255 Y CB 2.203 40.769 38.460 0.177 0.000 1.226 255 Y HN 0.590 nan 8.280 nan 0.000 0.445 256 L N 2.542 123.922 121.223 0.263 0.000 2.346 256 L HA 0.789 5.129 4.340 -0.000 0.000 0.276 256 L C 0.332 177.206 176.870 0.007 0.000 1.006 256 L CA -0.443 54.474 54.840 0.128 0.000 0.817 256 L CB 2.056 44.134 42.059 0.032 0.000 1.272 256 L HN 0.799 nan 8.230 nan 0.000 0.421 257 G N 3.695 112.486 108.800 -0.014 0.000 2.603 257 G HA2 0.570 4.530 3.960 -0.000 0.000 0.324 257 G HA3 0.570 4.530 3.960 -0.000 0.000 0.324 257 G C -0.665 174.247 174.900 0.020 0.000 1.178 257 G CA -0.373 44.706 45.100 -0.034 0.000 1.023 257 G HN 0.446 nan 8.290 nan 0.000 0.482 258 L N 3.523 124.815 121.223 0.115 0.000 2.288 258 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 258 L C 1.147 178.162 176.870 0.242 0.000 1.072 258 L CA -0.669 54.166 54.840 -0.009 0.000 0.862 258 L CB 0.617 42.692 42.059 0.027 0.000 1.245 258 L HN 0.587 nan 8.230 nan 0.000 0.432 259 S N -0.485 115.338 115.700 0.205 0.000 2.580 259 S HA -0.002 4.468 4.470 -0.000 0.000 0.266 259 S C 0.980 175.864 174.600 0.475 0.000 1.354 259 S CA -0.193 58.229 58.200 0.370 0.000 1.008 259 S CB 0.893 64.268 63.200 0.292 0.000 0.898 259 S HN 0.703 nan 8.310 nan 0.000 0.555 260 D N 0.503 121.196 120.400 0.489 0.000 2.178 260 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 260 D C 1.527 178.048 176.300 0.367 0.000 0.974 260 D CA 1.423 55.705 54.000 0.470 0.000 0.841 260 D CB -0.766 40.201 40.800 0.278 0.000 0.953 260 D HN 0.742 nan 8.370 nan 0.000 0.478 261 Y N 0.300 120.745 120.300 0.243 0.000 2.128 261 Y HA -0.211 4.338 4.550 -0.000 0.000 0.284 261 Y C 2.070 178.178 175.900 0.346 0.000 1.154 261 Y CA 1.699 59.994 58.100 0.325 0.000 1.149 261 Y CB -0.591 38.088 38.460 0.365 0.000 0.976 261 Y HN -0.028 nan 8.280 nan 0.000 0.505 262 F N 0.212 120.318 119.950 0.260 0.000 2.043 262 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 262 F C 1.774 177.558 175.800 -0.027 0.000 1.121 262 F CA 1.975 60.009 58.000 0.057 0.000 1.199 262 F CB -1.121 37.798 39.000 -0.135 0.000 0.968 262 F HN 0.080 nan 8.300 nan 0.000 0.478 263 F N 0.845 120.814 119.950 0.031 0.000 2.171 263 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 263 F C 2.433 178.109 175.800 -0.207 0.000 1.090 263 F CA 1.544 59.443 58.000 -0.169 0.000 1.293 263 F CB -1.262 37.785 39.000 0.078 0.000 1.013 263 F HN 0.066 nan 8.300 nan 0.000 0.486 264 N N -0.161 118.596 118.700 0.095 0.000 2.331 264 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 264 N C 1.945 177.470 175.510 0.026 0.000 1.019 264 N CA 1.822 54.893 53.050 0.034 0.000 0.881 264 N CB -0.545 37.857 38.487 -0.140 0.000 0.972 264 N HN 0.381 nan 8.380 nan 0.000 0.435 265 T N -1.168 113.334 114.554 -0.086 0.000 2.915 265 T HA 0.057 4.407 4.350 -0.000 0.000 0.269 265 T C 2.064 176.571 174.700 -0.323 0.000 1.071 265 T CA 0.972 62.971 62.100 -0.168 0.000 1.132 265 T CB -0.157 68.561 68.868 -0.248 0.000 0.878 265 T HN 0.125 nan 8.240 nan 0.000 0.479 266 A N 2.047 124.451 122.820 -0.694 0.000 1.877 266 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 266 A C 2.758 180.156 177.584 -0.310 0.000 1.186 266 A CA 1.632 53.023 52.037 -1.076 0.000 0.620 266 A CB -1.646 16.347 19.000 -1.680 0.000 0.822 266 A HN 0.588 nan 8.150 nan 0.000 0.443 267 G N -0.285 108.444 108.800 -0.118 0.000 2.440 267 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 267 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 267 G C 1.528 176.455 174.900 0.045 0.000 1.154 267 G CA 1.274 46.410 45.100 0.059 0.000 0.767 267 G HN 0.471 nan 8.290 nan 0.000 0.552 268 L N 0.542 121.770 121.223 0.009 0.000 2.017 268 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 268 L C 2.945 179.789 176.870 -0.043 0.000 1.073 268 L CA 1.378 56.224 54.840 0.010 0.000 0.745 268 L CB -0.438 41.633 42.059 0.020 0.000 0.894 268 L HN 0.079 nan 8.230 nan 0.000 0.432 269 V N -1.119 118.716 119.914 -0.132 0.000 2.343 269 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 269 V C 2.235 178.203 176.094 -0.209 0.000 1.051 269 V CA 1.812 63.987 62.300 -0.209 0.000 1.036 269 V CB -0.749 30.874 31.823 -0.332 0.000 0.654 269 V HN 0.453 nan 8.190 nan 0.000 0.451 270 Y N -0.406 119.855 120.300 -0.065 0.000 2.373 270 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 270 Y C 2.635 178.528 175.900 -0.012 0.000 1.129 270 Y CA 1.288 59.370 58.100 -0.031 0.000 1.226 270 Y CB -0.287 38.160 38.460 -0.023 0.000 1.000 270 Y HN 0.207 nan 8.280 nan 0.000 0.549 271 Q N 0.902 120.775 119.800 0.122 0.000 1.994 271 Q HA -0.179 4.161 4.340 -0.000 0.000 0.198 271 Q C 1.627 177.653 176.000 0.043 0.000 0.976 271 Q CA 1.555 57.403 55.803 0.074 0.000 0.828 271 Q CB -0.131 28.637 28.738 0.050 0.000 0.894 271 Q HN 0.544 nan 8.270 nan 0.000 0.432 272 E N 0.011 120.223 120.200 0.020 0.000 2.396 272 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 272 E C 1.342 177.946 176.600 0.006 0.000 1.023 272 E CA 0.642 57.046 56.400 0.007 0.000 0.857 272 E CB -0.012 29.684 29.700 -0.007 0.000 0.775 272 E HN 0.341 nan 8.360 nan 0.000 0.525 273 A N 0.443 123.270 122.820 0.012 0.000 2.251 273 A HA 0.283 4.603 4.320 -0.000 0.000 0.209 273 A C 1.623 179.224 177.584 0.029 0.000 1.187 273 A CA 0.560 52.606 52.037 0.015 0.000 0.823 273 A CB -0.206 18.801 19.000 0.012 0.000 0.846 273 A HN 0.273 nan 8.150 nan 0.000 0.486 274 G N -1.399 107.420 108.800 0.033 0.000 2.221 274 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 274 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 274 G C 0.680 175.600 174.900 0.033 0.000 1.041 274 G CA 0.478 45.595 45.100 0.028 0.000 0.807 274 G HN 0.928 nan 8.290 nan 0.000 0.502 275 V N -0.242 119.707 119.914 0.059 0.000 3.621 275 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 275 V C 1.605 177.725 176.094 0.045 0.000 1.272 275 V CA 0.584 62.920 62.300 0.060 0.000 1.080 275 V CB 0.145 32.033 31.823 0.108 0.000 0.816 275 V HN 0.410 nan 8.190 nan 0.000 0.451 276 L N 2.353 123.607 121.223 0.052 0.000 2.437 276 L HA 0.318 4.658 4.340 -0.000 0.000 0.243 276 L C -0.028 176.857 176.870 0.026 0.000 1.346 276 L CA 0.508 55.370 54.840 0.037 0.000 1.233 276 L CB -0.641 41.450 42.059 0.054 0.000 1.436 276 L HN 0.198 nan 8.230 nan 0.000 0.416 277 K N 2.366 122.772 120.400 0.011 0.000 2.477 277 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 277 K C -1.047 175.545 176.600 -0.014 0.000 0.952 277 K CA -0.753 55.532 56.287 -0.002 0.000 0.826 277 K CB 3.340 35.826 32.500 -0.023 0.000 1.331 277 K HN 0.109 nan 8.250 nan 0.000 0.437 278 M N 0.929 120.521 119.600 -0.013 0.000 2.365 278 M HA 0.254 4.734 4.480 -0.000 0.000 0.288 278 M C -1.762 174.539 176.300 0.001 0.000 1.152 278 M CA -0.297 54.996 55.300 -0.011 0.000 0.948 278 M CB 2.623 35.227 32.600 0.006 0.000 1.729 278 M HN 0.543 nan 8.290 nan 0.000 0.487 279 T N 4.811 119.360 114.554 -0.009 0.000 2.770 279 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 279 T C -1.079 173.657 174.700 0.061 0.000 0.988 279 T CA -0.528 61.598 62.100 0.043 0.000 0.957 279 T CB 0.803 69.662 68.868 -0.015 0.000 0.930 279 T HN 0.349 nan 8.240 nan 0.000 0.443 280 L N 4.245 125.527 121.223 0.098 0.000 2.282 280 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 280 L C 0.565 177.476 176.870 0.068 0.000 1.033 280 L CA -0.293 54.591 54.840 0.074 0.000 0.807 280 L CB 0.943 43.052 42.059 0.082 0.000 1.209 280 L HN 0.480 nan 8.230 nan 0.000 0.423 281 R N 1.053 121.582 120.500 0.047 0.000 2.732 281 R HA 0.235 4.575 4.340 -0.000 0.000 0.278 281 R C 0.323 176.644 176.300 0.036 0.000 0.976 281 R CA -0.811 55.309 56.100 0.032 0.000 0.963 281 R CB 1.338 31.650 30.300 0.020 0.000 1.150 281 R HN 0.532 nan 8.270 nan 0.000 0.478 282 D N 0.883 121.298 120.400 0.026 0.000 2.265 282 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 282 D C 0.729 177.049 176.300 0.034 0.000 0.977 282 D CA 1.571 55.590 54.000 0.032 0.000 0.871 282 D CB 0.161 40.971 40.800 0.017 0.000 0.925 282 D HN 0.653 nan 8.370 nan 0.000 0.485 283 D N -1.694 118.722 120.400 0.026 0.000 2.340 283 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 283 D C 1.635 177.954 176.300 0.031 0.000 1.039 283 D CA 0.253 54.268 54.000 0.025 0.000 0.866 283 D CB -0.093 40.716 40.800 0.016 0.000 0.913 283 D HN 0.287 nan 8.370 nan 0.000 0.523 284 M N 0.062 119.686 119.600 0.040 0.000 2.501 284 M HA 0.193 4.673 4.480 -0.000 0.000 0.261 284 M C 0.393 176.729 176.300 0.061 0.000 1.129 284 M CA 0.212 55.536 55.300 0.040 0.000 1.126 284 M CB 0.425 33.046 32.600 0.035 0.000 1.359 284 M HN 0.016 nan 8.290 nan 0.000 0.471 285 I N 3.462 124.085 120.570 0.088 0.000 2.396 285 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 285 I C -1.789 174.387 176.117 0.099 0.000 1.056 285 I CA -2.030 59.355 61.300 0.141 0.000 1.365 285 I CB 0.364 38.467 38.000 0.172 0.000 1.407 285 I HN -0.085 nan 8.210 nan 0.000 0.509 286 P HA -0.042 nan 4.420 nan 0.000 0.262 286 P C 0.203 177.531 177.300 0.048 0.000 1.182 286 P CA -0.162 62.980 63.100 0.070 0.000 0.761 286 P CB 0.416 32.165 31.700 0.082 0.000 0.795 287 K N 1.806 122.224 120.400 0.030 0.000 2.444 287 K HA -0.177 4.143 4.320 -0.000 0.000 0.200 287 K C -0.061 176.541 176.600 0.005 0.000 1.045 287 K CA 1.455 57.751 56.287 0.015 0.000 0.934 287 K CB -0.390 32.117 32.500 0.013 0.000 0.756 287 K HN 0.362 nan 8.250 nan 0.000 0.477 288 E N 1.336 121.542 120.200 0.009 0.000 2.698 288 E HA 0.226 4.576 4.350 -0.000 0.000 0.242 288 E C -1.257 175.334 176.600 -0.016 0.000 1.243 288 E CA -0.333 56.067 56.400 -0.001 0.000 1.483 288 E CB 1.285 30.991 29.700 0.009 0.000 1.495 288 E HN 0.146 nan 8.360 nan 0.000 0.440 289 S N -0.364 115.307 115.700 -0.048 0.000 2.632 289 S HA 0.581 5.051 4.470 -0.000 0.000 0.289 289 S C 1.240 175.735 174.600 -0.175 0.000 1.115 289 S CA -0.469 57.663 58.200 -0.113 0.000 0.889 289 S CB 1.579 64.691 63.200 -0.147 0.000 1.116 289 S HN 0.297 nan 8.310 nan 0.000 0.486 290 K N 0.669 120.910 120.400 -0.265 0.000 2.044 290 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 290 K C 0.292 176.535 176.600 -0.595 0.000 1.049 290 K CA 1.226 57.306 56.287 -0.345 0.000 0.945 290 K CB -0.741 31.489 32.500 -0.449 0.000 0.724 290 K HN 0.493 nan 8.250 nan 0.000 0.440 291 F N 1.031 120.628 119.950 -0.589 0.000 2.429 291 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 291 F C 0.976 176.285 175.800 -0.819 0.000 1.109 291 F CA -0.435 56.921 58.000 -1.073 0.000 1.232 291 F CB 1.105 39.748 39.000 -0.594 0.000 1.157 291 F HN 0.051 nan 8.300 nan 0.000 0.564 292 R N 2.679 122.732 120.500 -0.745 0.000 2.651 292 R HA 0.380 4.720 4.340 -0.000 0.000 0.278 292 R C -1.262 175.117 176.300 0.132 0.000 1.010 292 R CA -0.841 55.149 56.100 -0.185 0.000 0.896 292 R CB 1.930 32.171 30.300 -0.098 0.000 1.211 292 R HN 0.645 nan 8.270 nan 0.000 0.456 293 L N 2.783 124.089 121.223 0.138 0.000 2.466 293 L HA 0.228 4.568 4.340 -0.000 0.000 0.248 293 L C 0.126 176.989 176.870 -0.011 0.000 1.240 293 L CA -0.096 54.813 54.840 0.115 0.000 1.180 293 L CB 0.040 42.130 42.059 0.053 0.000 1.413 293 L HN 0.645 nan 8.230 nan 0.000 0.406 294 T N -4.923 109.675 114.554 0.073 0.000 2.909 294 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 294 T C 1.086 175.819 174.700 0.054 0.000 1.073 294 T CA -0.216 61.907 62.100 0.039 0.000 0.999 294 T CB 1.765 70.700 68.868 0.111 0.000 1.098 294 T HN 0.330 nan 8.240 nan 0.000 0.477 295 T N -0.856 113.685 114.554 -0.021 0.000 2.833 295 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 295 T C 2.306 177.062 174.700 0.093 0.000 1.054 295 T CA 1.636 63.745 62.100 0.014 0.000 1.135 295 T CB -0.991 67.896 68.868 0.031 0.000 0.869 295 T HN 0.970 nan 8.240 nan 0.000 0.466 296 K N 1.236 121.694 120.400 0.096 0.000 1.991 296 K HA -0.029 4.291 4.320 -0.000 0.000 0.212 296 K C 1.937 178.586 176.600 0.083 0.000 1.049 296 K CA 1.755 58.089 56.287 0.078 0.000 0.932 296 K CB -1.643 30.908 32.500 0.086 0.000 0.717 296 K HN 0.492 nan 8.250 nan 0.000 0.441 297 F N 0.217 120.205 119.950 0.062 0.000 2.095 297 F HA -0.032 4.495 4.527 0.000 0.000 0.298 297 F C 2.024 177.761 175.800 -0.105 0.000 1.104 297 F CA 1.535 59.563 58.000 0.047 0.000 1.232 297 F CB -0.220 38.880 39.000 0.167 0.000 0.987 297 F HN 0.163 nan 8.300 nan 0.000 0.475 298 F N 0.870 120.713 119.950 -0.178 0.000 2.494 298 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 298 F C 2.537 177.909 175.800 -0.713 0.000 1.106 298 F CA 1.005 58.640 58.000 -0.608 0.000 1.452 298 F CB -1.432 37.456 39.000 -0.186 0.000 1.085 298 F HN 0.063 nan 8.300 nan 0.000 0.569 299 G N -0.651 107.994 108.800 -0.257 0.000 2.443 299 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 299 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 299 G C 1.728 176.446 174.900 -0.302 0.000 1.131 299 G CA 1.282 46.255 45.100 -0.212 0.000 0.775 299 G HN 0.417 nan 8.290 nan 0.000 0.547 300 T N -0.452 113.819 114.554 -0.472 0.000 2.833 300 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 300 T C 1.887 176.480 174.700 -0.178 0.000 1.054 300 T CA 1.530 63.428 62.100 -0.337 0.000 1.135 300 T CB -0.384 68.245 68.868 -0.399 0.000 0.869 300 T HN 0.570 nan 8.240 nan 0.000 0.466 301 F N -0.899 118.947 119.950 -0.174 0.000 2.834 301 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 301 F C 0.634 176.360 175.800 -0.124 0.000 1.056 301 F CA -0.994 56.923 58.000 -0.137 0.000 1.178 301 F CB 0.489 39.398 39.000 -0.153 0.000 1.037 301 F HN -0.041 nan 8.300 nan 0.000 0.580 302 L N 4.099 125.201 121.223 -0.203 0.000 2.678 302 L HA 0.428 4.768 4.340 -0.000 0.000 0.250 302 L C -2.932 173.900 176.870 -0.063 0.000 1.455 302 L CA -1.213 53.559 54.840 -0.114 0.000 0.823 302 L CB 1.613 43.596 42.059 -0.126 0.000 1.107 302 L HN -0.184 nan 8.230 nan 0.000 0.514 303 P HA 0.319 nan 4.420 nan 0.000 0.293 303 P C -0.106 177.191 177.300 -0.005 0.000 1.427 303 P CA -0.196 62.892 63.100 -0.020 0.000 1.031 303 P CB 2.116 33.790 31.700 -0.043 0.000 1.035 304 E N 1.523 121.729 120.200 0.010 0.000 3.444 304 E HA -0.326 4.024 4.350 -0.000 0.000 0.457 304 E C 1.818 178.458 176.600 0.066 0.000 1.618 304 E CA 2.436 58.857 56.400 0.035 0.000 1.237 304 E CB -2.342 27.396 29.700 0.064 0.000 1.327 304 E HN 0.350 nan 8.360 nan 0.000 0.428 305 V N -0.707 119.283 119.914 0.128 0.000 2.277 305 V HA -0.368 3.752 4.120 -0.000 0.000 0.261 305 V C 2.165 178.345 176.094 0.143 0.000 1.091 305 V CA 4.591 66.999 62.300 0.180 0.000 1.090 305 V CB -1.511 30.395 31.823 0.138 0.000 0.704 305 V HN 0.716 nan 8.190 nan 0.000 0.455 306 A N -0.309 122.547 122.820 0.060 0.000 2.072 306 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 306 A C 2.354 179.943 177.584 0.008 0.000 1.156 306 A CA 1.380 53.437 52.037 0.033 0.000 0.701 306 A CB -0.436 18.563 19.000 -0.001 0.000 0.816 306 A HN 0.735 nan 8.150 nan 0.000 0.458 307 K N -0.714 119.681 120.400 -0.009 0.000 2.137 307 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 307 K C 2.020 178.559 176.600 -0.102 0.000 1.052 307 K CA 1.020 57.282 56.287 -0.042 0.000 0.961 307 K CB -0.010 32.469 32.500 -0.035 0.000 0.741 307 K HN 0.159 nan 8.250 nan 0.000 0.452 308 K N 0.015 120.315 120.400 -0.167 0.000 2.214 308 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 308 K C -0.263 175.968 176.600 -0.613 0.000 1.049 308 K CA 0.572 56.596 56.287 -0.439 0.000 0.978 308 K CB 0.413 32.540 32.500 -0.622 0.000 0.842 308 K HN 0.021 nan 8.250 nan 0.000 0.474 309 F N 3.843 123.783 119.950 -0.015 0.000 2.371 309 F HA 0.312 4.839 4.527 -0.000 0.000 0.343 309 F C -2.182 173.605 175.800 -0.023 0.000 1.150 309 F CA -2.663 55.324 58.000 -0.022 0.000 1.220 309 F CB 1.022 40.001 39.000 -0.035 0.000 1.475 309 F HN -0.101 nan 8.300 nan 0.000 0.521 310 P HA -0.048 nan 4.420 nan 0.000 0.264 310 P C -0.164 177.166 177.300 0.051 0.000 1.229 310 P CA 0.345 63.471 63.100 0.042 0.000 0.780 310 P CB 0.567 32.272 31.700 0.008 0.000 0.808 311 N N 2.804 121.531 118.700 0.045 0.000 2.586 311 N HA -0.189 4.551 4.740 -0.000 0.000 0.282 311 N C -1.146 174.386 175.510 0.037 0.000 1.171 311 N CA 0.957 54.030 53.050 0.037 0.000 0.733 311 N CB -0.963 37.541 38.487 0.027 0.000 0.910 311 N HN 0.448 nan 8.380 nan 0.000 0.548 312 M N 0.623 120.243 119.600 0.033 0.000 2.618 312 M HA 0.434 4.913 4.480 -0.000 0.000 0.281 312 M C -0.146 176.141 176.300 -0.021 0.000 1.267 312 M CA -1.027 54.280 55.300 0.012 0.000 0.845 312 M CB 1.689 34.303 32.600 0.024 0.000 1.732 312 M HN -0.081 nan 8.290 nan 0.000 0.461 313 K N 1.325 121.703 120.400 -0.037 0.000 2.107 313 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 313 K C -0.850 175.678 176.600 -0.120 0.000 1.012 313 K CA -0.103 56.150 56.287 -0.057 0.000 0.920 313 K CB 0.836 33.313 32.500 -0.038 0.000 1.033 313 K HN 0.591 nan 8.250 nan 0.000 0.478 314 I N 1.385 121.862 120.570 -0.155 0.000 2.509 314 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 314 I C -0.166 175.862 176.117 -0.149 0.000 1.020 314 I CA -0.720 60.434 61.300 -0.243 0.000 1.088 314 I CB 2.117 39.826 38.000 -0.484 0.000 1.267 314 I HN 0.373 nan 8.210 nan 0.000 0.430 315 Q N 6.066 125.792 119.800 -0.122 0.000 2.333 315 Q HA 0.635 4.975 4.340 -0.000 0.000 0.267 315 Q C -1.547 174.445 176.000 -0.012 0.000 1.012 315 Q CA -0.637 55.139 55.803 -0.044 0.000 0.824 315 Q CB 2.455 31.162 28.738 -0.052 0.000 1.290 315 Q HN 0.564 nan 8.270 nan 0.000 0.449 316 I N 3.198 123.806 120.570 0.062 0.000 2.433 316 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 316 I C -0.702 175.578 176.117 0.272 0.000 1.001 316 I CA -0.724 60.639 61.300 0.105 0.000 1.119 316 I CB 1.659 39.721 38.000 0.103 0.000 1.289 316 I HN 0.635 nan 8.210 nan 0.000 0.438 317 H N 5.013 124.188 119.070 0.175 0.000 2.504 317 H HA 0.449 5.005 4.556 -0.000 0.000 0.322 317 H C -0.905 174.489 175.328 0.110 0.000 1.055 317 H CA -0.919 55.215 56.048 0.144 0.000 1.231 317 H CB 2.110 32.005 29.762 0.221 0.000 1.417 317 H HN 0.206 nan 8.280 nan 0.000 0.472 318 V N 4.066 124.090 119.914 0.183 0.000 2.357 318 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 318 V C -0.176 175.967 176.094 0.082 0.000 1.018 318 V CA -0.440 61.932 62.300 0.119 0.000 0.841 318 V CB 1.115 32.990 31.823 0.087 0.000 0.991 318 V HN 0.872 nan 8.190 nan 0.000 0.437 319 S N 3.820 119.569 115.700 0.082 0.000 2.569 319 S HA 0.886 5.356 4.470 -0.000 0.000 0.280 319 S C -0.394 174.237 174.600 0.052 0.000 1.111 319 S CA -0.534 57.700 58.200 0.057 0.000 0.887 319 S CB 2.091 65.325 63.200 0.056 0.000 1.095 319 S HN 1.159 nan 8.310 nan 0.000 0.476 320 A N 1.686 124.530 122.820 0.040 0.000 2.362 320 A HA 0.566 4.886 4.320 -0.000 0.000 0.276 320 A C 1.195 178.793 177.584 0.022 0.000 1.153 320 A CA -0.175 51.879 52.037 0.029 0.000 0.813 320 A CB -0.174 18.843 19.000 0.027 0.000 1.081 320 A HN 1.231 nan 8.150 nan 0.000 0.507 321 S N 1.965 117.673 115.700 0.014 0.000 2.357 321 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 321 S C 0.979 175.572 174.600 -0.011 0.000 1.031 321 S CA 1.190 59.395 58.200 0.007 0.000 0.982 321 S CB -0.549 62.655 63.200 0.007 0.000 0.853 321 S HN 1.127 nan 8.310 nan 0.000 0.458 322 T N -1.122 113.410 114.554 -0.037 0.000 2.887 322 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 322 T C -3.508 171.149 174.700 -0.070 0.000 1.087 322 T CA -2.366 59.700 62.100 -0.057 0.000 1.009 322 T CB 1.237 70.047 68.868 -0.098 0.000 1.203 322 T HN -0.178 nan 8.240 nan 0.000 0.518 323 P HA 0.238 nan 4.420 nan 0.000 0.267 323 P C -2.315 174.915 177.300 -0.116 0.000 1.209 323 P CA -0.842 62.240 63.100 -0.030 0.000 0.763 323 P CB -0.305 31.423 31.700 0.047 0.000 0.816 324 P HA 0.025 nan 4.420 nan 0.000 0.267 324 P C -0.456 176.735 177.300 -0.181 0.000 1.209 324 P CA 0.468 63.380 63.100 -0.312 0.000 0.763 324 P CB 0.508 31.965 31.700 -0.406 0.000 0.816 325 H N 1.547 120.472 119.070 -0.241 0.000 2.505 325 H HA 0.482 5.038 4.556 -0.000 0.000 0.355 325 H C -0.319 174.989 175.328 -0.034 0.000 1.179 325 H CA -0.850 55.163 56.048 -0.060 0.000 1.343 325 H CB 1.270 31.080 29.762 0.080 0.000 1.501 325 H HN 0.271 nan 8.280 nan 0.000 0.569 326 L N 1.597 122.949 121.223 0.216 0.000 2.439 326 L HA 0.265 4.605 4.340 -0.000 0.000 0.270 326 L C -0.867 176.096 176.870 0.156 0.000 0.972 326 L CA -0.180 54.785 54.840 0.208 0.000 0.836 326 L CB 1.965 44.172 42.059 0.246 0.000 1.255 326 L HN 0.435 nan 8.230 nan 0.000 0.404 327 S N 3.701 119.497 115.700 0.159 0.000 2.437 327 S HA 0.804 5.274 4.470 -0.000 0.000 0.305 327 S C -0.926 173.729 174.600 0.091 0.000 1.109 327 S CA -0.488 57.807 58.200 0.157 0.000 1.099 327 S CB 0.979 64.345 63.200 0.277 0.000 1.004 327 S HN 0.416 nan 8.310 nan 0.000 0.475 328 V N 5.804 125.779 119.914 0.102 0.000 2.370 328 V HA 0.557 4.677 4.120 -0.000 0.000 0.283 328 V C -0.403 175.726 176.094 0.057 0.000 1.023 328 V CA -0.586 61.761 62.300 0.078 0.000 0.857 328 V CB 1.102 33.013 31.823 0.146 0.000 0.985 328 V HN 0.899 nan 8.190 nan 0.000 0.443 329 Q N 4.595 124.407 119.800 0.020 0.000 2.501 329 Q HA 0.449 4.789 4.340 -0.000 0.000 0.288 329 Q C -2.315 173.659 176.000 -0.043 0.000 1.051 329 Q CA -1.646 54.155 55.803 -0.003 0.000 0.788 329 Q CB 2.175 30.922 28.738 0.014 0.000 1.469 329 Q HN 0.241 nan 8.270 nan 0.000 0.416 330 P HA -0.185 nan 4.420 nan 0.000 0.223 330 P C 0.682 177.934 177.300 -0.078 0.000 1.144 330 P CA 1.507 64.533 63.100 -0.123 0.000 0.783 330 P CB 0.149 31.761 31.700 -0.147 0.000 0.771 331 T N -5.012 109.514 114.554 -0.047 0.000 3.014 331 T HA 0.370 4.720 4.350 -0.000 0.000 0.263 331 T C 1.037 175.720 174.700 -0.029 0.000 1.078 331 T CA 0.621 62.701 62.100 -0.032 0.000 1.135 331 T CB -0.280 68.577 68.868 -0.017 0.000 0.895 331 T HN 0.243 nan 8.240 nan 0.000 0.480 332 G N 0.527 109.310 108.800 -0.027 0.000 2.359 332 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 332 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 332 G C -2.033 172.849 174.900 -0.030 0.000 1.300 332 G CA -1.085 43.997 45.100 -0.030 0.000 0.888 332 G HN 0.417 nan 8.290 nan 0.000 0.541 333 L N 1.092 122.285 121.223 -0.051 0.000 2.295 333 L HA 0.681 5.021 4.340 -0.000 0.000 0.285 333 L C 0.573 177.396 176.870 -0.079 0.000 1.035 333 L CA -0.756 54.045 54.840 -0.065 0.000 0.806 333 L CB 1.458 43.442 42.059 -0.124 0.000 1.214 333 L HN 0.791 nan 8.230 nan 0.000 0.426 334 T N -1.020 113.480 114.554 -0.090 0.000 2.855 334 T HA 0.613 4.963 4.350 -0.000 0.000 0.281 334 T C -0.782 173.718 174.700 -0.333 0.000 1.007 334 T CA -0.548 61.421 62.100 -0.218 0.000 1.009 334 T CB 2.076 70.794 68.868 -0.250 0.000 0.983 334 T HN 0.256 nan 8.240 nan 0.000 0.455 335 F N 2.461 122.070 119.950 -0.568 0.000 2.469 335 F HA 0.599 5.126 4.527 0.000 0.000 0.332 335 F C -1.483 173.954 175.800 -0.605 0.000 1.103 335 F CA -1.947 55.783 58.000 -0.450 0.000 0.979 335 F CB 1.556 40.424 39.000 -0.220 0.000 1.137 335 F HN 0.615 nan 8.300 nan 0.000 0.463 336 Y N 5.676 125.768 120.300 -0.347 0.000 2.863 336 Y HA 0.353 4.903 4.550 0.000 0.000 0.348 336 Y C -2.402 173.259 175.900 -0.398 0.000 1.028 336 Y CA -2.631 55.320 58.100 -0.248 0.000 1.213 336 Y CB -0.016 38.367 38.460 -0.129 0.000 1.120 336 Y HN 0.307 nan 8.280 nan 0.000 0.598 337 P HA 0.536 nan 4.420 nan 0.000 0.288 337 P C -0.870 176.414 177.300 -0.026 0.000 1.267 337 P CA -0.335 62.655 63.100 -0.182 0.000 0.815 337 P CB 2.276 33.948 31.700 -0.047 0.000 0.989 338 A N 3.038 125.840 122.820 -0.030 0.000 2.335 338 A HA 0.629 4.949 4.320 -0.000 0.000 0.304 338 A C -0.304 177.299 177.584 0.031 0.000 1.118 338 A CA -0.630 51.426 52.037 0.032 0.000 0.757 338 A CB 1.204 20.194 19.000 -0.016 0.000 1.188 338 A HN 0.430 nan 8.150 nan 0.000 0.460 339 V N -0.767 119.184 119.914 0.061 0.000 2.864 339 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 339 V C -1.194 174.945 176.094 0.076 0.000 1.073 339 V CA -0.935 61.401 62.300 0.060 0.000 0.956 339 V CB 2.166 34.025 31.823 0.060 0.000 1.023 339 V HN 0.635 nan 8.190 nan 0.000 0.435 340 D N 2.123 122.570 120.400 0.078 0.000 2.349 340 D HA 0.580 5.220 4.640 -0.000 0.000 0.232 340 D C -0.796 175.571 176.300 0.112 0.000 1.071 340 D CA 0.039 54.094 54.000 0.092 0.000 0.832 340 D CB 1.897 42.748 40.800 0.083 0.000 1.086 340 D HN 0.538 nan 8.370 nan 0.000 0.504 341 V N 3.585 123.575 119.914 0.126 0.000 2.334 341 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 341 V C 0.028 176.206 176.094 0.141 0.000 1.016 341 V CA -0.630 61.757 62.300 0.145 0.000 0.832 341 V CB 1.540 33.457 31.823 0.157 0.000 0.999 341 V HN 0.396 nan 8.190 nan 0.000 0.439 342 Q N 3.369 123.221 119.800 0.086 0.000 2.333 342 Q HA 0.768 5.108 4.340 -0.000 0.000 0.267 342 Q C -0.565 175.250 176.000 -0.308 0.000 1.012 342 Q CA -0.595 55.138 55.803 -0.117 0.000 0.824 342 Q CB 1.979 30.611 28.738 -0.176 0.000 1.290 342 Q HN 0.860 nan 8.270 nan 0.000 0.449 343 A N 3.855 126.309 122.820 -0.610 0.000 2.292 343 A HA 0.722 5.042 4.320 -0.000 0.000 0.319 343 A C -1.390 175.657 177.584 -0.896 0.000 1.206 343 A CA -0.335 51.285 52.037 -0.694 0.000 0.835 343 A CB 0.339 18.733 19.000 -1.011 0.000 1.164 343 A HN 0.683 nan 8.150 nan 0.000 0.505 344 F N 0.721 120.372 119.950 -0.499 0.000 2.561 344 F HA 0.659 5.186 4.527 0.000 0.000 0.321 344 F C 0.584 176.097 175.800 -0.478 0.000 1.065 344 F CA -0.413 57.305 58.000 -0.471 0.000 0.934 344 F CB 2.363 41.104 39.000 -0.433 0.000 1.215 344 F HN 0.675 nan 8.300 nan 0.000 0.471 345 A N 1.530 124.137 122.820 -0.355 0.000 2.292 345 A HA 0.697 5.017 4.320 -0.000 0.000 0.319 345 A C -1.109 176.317 177.584 -0.263 0.000 1.206 345 A CA -0.652 51.126 52.037 -0.432 0.000 0.835 345 A CB 0.715 19.184 19.000 -0.884 0.000 1.164 345 A HN 0.531 nan 8.150 nan 0.000 0.505 346 V N 4.955 124.769 119.914 -0.167 0.000 2.372 346 V HA 0.155 4.275 4.120 -0.000 0.000 0.261 346 V C 0.440 176.498 176.094 -0.059 0.000 1.055 346 V CA -0.075 62.164 62.300 -0.102 0.000 0.930 346 V CB -0.086 31.690 31.823 -0.078 0.000 1.031 346 V HN 0.746 nan 8.190 nan 0.000 0.479 347 L N 7.422 128.624 121.223 -0.034 0.000 2.476 347 L HA 0.230 4.570 4.340 -0.000 0.000 0.264 347 L C -0.605 176.272 176.870 0.011 0.000 1.224 347 L CA -1.341 53.511 54.840 0.021 0.000 0.821 347 L CB 0.265 42.351 42.059 0.045 0.000 1.101 347 L HN 0.401 nan 8.230 nan 0.000 0.488 348 P HA -0.130 nan 4.420 nan 0.000 0.234 348 P C 0.167 177.471 177.300 0.007 0.000 1.162 348 P CA 1.076 64.184 63.100 0.014 0.000 0.759 348 P CB -0.090 31.622 31.700 0.020 0.000 0.813 349 N N -2.196 116.507 118.700 0.005 0.000 2.187 349 N HA 0.061 4.801 4.740 -0.000 0.000 0.212 349 N C 0.308 175.812 175.510 -0.010 0.000 1.152 349 N CA -0.514 52.536 53.050 0.000 0.000 0.872 349 N CB -0.025 38.465 38.487 0.005 0.000 1.025 349 N HN -0.209 nan 8.380 nan 0.000 0.514 350 S N -2.078 113.613 115.700 -0.016 0.000 2.765 350 S HA -0.159 4.311 4.470 -0.000 0.000 0.266 350 S C 0.473 175.047 174.600 -0.044 0.000 1.302 350 S CA 0.598 58.779 58.200 -0.030 0.000 1.274 350 S CB -1.872 61.311 63.200 -0.028 0.000 1.559 350 S HN 0.965 nan 8.310 nan 0.000 0.658 351 A N 0.882 123.682 122.820 -0.033 0.000 2.386 351 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 351 A C 0.214 177.759 177.584 -0.064 0.000 1.082 351 A CA 0.067 52.080 52.037 -0.041 0.000 0.789 351 A CB 0.259 19.252 19.000 -0.012 0.000 1.025 351 A HN 0.477 nan 8.150 nan 0.000 0.490 352 L N 1.092 122.260 121.223 -0.092 0.000 2.307 352 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 352 L C 0.338 177.216 176.870 0.013 0.000 1.023 352 L CA -0.440 54.332 54.840 -0.113 0.000 0.810 352 L CB 1.666 43.502 42.059 -0.372 0.000 1.231 352 L HN 0.737 nan 8.230 nan 0.000 0.423 353 A N 2.168 124.976 122.820 -0.020 0.000 2.267 353 A HA 0.436 4.756 4.320 -0.000 0.000 0.315 353 A C 0.034 177.538 177.584 -0.133 0.000 1.297 353 A CA -0.405 51.590 52.037 -0.071 0.000 0.865 353 A CB 1.294 20.138 19.000 -0.260 0.000 1.165 353 A HN 0.620 nan 8.150 nan 0.000 0.513 354 S N 2.716 118.393 115.700 -0.037 0.000 2.555 354 S HA 0.177 4.647 4.470 -0.000 0.000 0.293 354 S C 1.101 175.513 174.600 -0.314 0.000 1.248 354 S CA -0.218 57.769 58.200 -0.355 0.000 1.096 354 S CB -0.377 62.692 63.200 -0.220 0.000 0.881 354 S HN 0.573 nan 8.310 nan 0.000 0.498 355 L N 4.451 125.369 121.223 -0.509 0.000 2.116 355 L HA 0.343 4.683 4.340 -0.000 0.000 0.200 355 L C 0.058 176.868 176.870 -0.100 0.000 1.084 355 L CA 0.380 55.014 54.840 -0.344 0.000 0.766 355 L CB -0.105 41.577 42.059 -0.628 0.000 0.930 355 L HN 0.815 nan 8.230 nan 0.000 0.453 356 F N -1.923 117.990 119.950 -0.062 0.000 2.719 356 F HA 0.601 5.128 4.527 0.000 0.000 0.309 356 F C -1.342 174.459 175.800 0.001 0.000 1.138 356 F CA -1.659 56.381 58.000 0.066 0.000 0.943 356 F CB 1.010 40.165 39.000 0.259 0.000 1.304 356 F HN -0.284 nan 8.300 nan 0.000 0.445 357 L N 3.511 124.941 121.223 0.345 0.000 2.313 357 L HA 0.747 5.087 4.340 -0.000 0.000 0.283 357 L C -1.434 175.587 176.870 0.253 0.000 1.013 357 L CA -0.645 54.325 54.840 0.217 0.000 0.816 357 L CB 1.127 43.258 42.059 0.120 0.000 1.236 357 L HN 0.596 nan 8.230 nan 0.000 0.419 358 I N 3.852 124.567 120.570 0.241 0.000 2.562 358 I HA 0.556 4.726 4.170 -0.000 0.000 0.301 358 I C 0.560 176.752 176.117 0.125 0.000 1.003 358 I CA -0.543 60.861 61.300 0.173 0.000 1.127 358 I CB 1.629 39.750 38.000 0.203 0.000 1.304 358 I HN 0.738 nan 8.210 nan 0.000 0.446 359 G N 6.137 114.997 108.800 0.100 0.000 2.533 359 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 359 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 359 G C -0.728 174.255 174.900 0.139 0.000 1.266 359 G CA -0.453 44.718 45.100 0.118 0.000 0.967 359 G HN 0.524 nan 8.290 nan 0.000 0.493 360 M N 3.051 122.723 119.600 0.119 0.000 2.508 360 M HA 0.706 5.186 4.480 -0.000 0.000 0.327 360 M C -1.014 175.350 176.300 0.106 0.000 1.160 360 M CA -0.838 54.479 55.300 0.028 0.000 0.980 360 M CB 1.966 34.571 32.600 0.008 0.000 1.693 360 M HN 0.856 nan 8.290 nan 0.000 0.452 361 H N -0.292 118.783 119.070 0.009 0.000 3.064 361 H HA 0.768 5.324 4.556 -0.000 0.000 0.352 361 H C -1.254 174.086 175.328 0.019 0.000 1.260 361 H CA -0.824 55.228 56.048 0.007 0.000 1.160 361 H CB 1.892 31.652 29.762 -0.002 0.000 1.879 361 H HN 0.661 nan 8.280 nan 0.000 0.544 362 T N -0.268 114.346 114.554 0.099 0.000 2.637 362 T HA 0.582 4.932 4.350 -0.000 0.000 0.303 362 T C -1.410 173.358 174.700 0.114 0.000 1.288 362 T CA -0.063 62.072 62.100 0.058 0.000 1.040 362 T CB 1.684 70.558 68.868 0.012 0.000 1.644 362 T HN 0.957 nan 8.240 nan 0.000 0.480 363 T N -0.251 114.347 114.554 0.073 0.000 3.032 363 T HA 0.722 5.072 4.350 -0.000 0.000 0.312 363 T C -0.555 174.142 174.700 -0.005 0.000 1.078 363 T CA 0.284 62.409 62.100 0.041 0.000 1.028 363 T CB 0.836 69.773 68.868 0.115 0.000 1.091 363 T HN 1.097 nan 8.240 nan 0.000 0.457 364 G N 1.775 110.549 108.800 -0.044 0.000 2.725 364 G HA2 0.620 4.580 3.960 -0.000 0.000 0.288 364 G HA3 0.620 4.580 3.960 -0.000 0.000 0.288 364 G C -1.178 173.689 174.900 -0.055 0.000 1.399 364 G CA -0.712 44.374 45.100 -0.024 0.000 0.859 364 G HN 0.769 nan 8.290 nan 0.000 0.479 365 S N -0.207 115.458 115.700 -0.057 0.000 2.508 365 S HA 0.513 4.983 4.470 -0.000 0.000 0.284 365 S C -0.256 174.280 174.600 -0.107 0.000 1.192 365 S CA -0.354 57.801 58.200 -0.074 0.000 1.070 365 S CB 1.419 64.584 63.200 -0.059 0.000 1.004 365 S HN 0.554 nan 8.310 nan 0.000 0.493 366 M N 3.974 123.497 119.600 -0.128 0.000 2.023 366 M HA 0.364 4.844 4.480 -0.000 0.000 0.325 366 M C -0.871 175.345 176.300 -0.139 0.000 0.963 366 M CA -0.266 54.924 55.300 -0.183 0.000 0.928 366 M CB 0.568 33.022 32.600 -0.242 0.000 1.429 366 M HN 0.370 nan 8.290 nan 0.000 0.404 367 E N 3.022 123.152 120.200 -0.115 0.000 2.301 367 E HA 0.510 4.860 4.350 -0.000 0.000 0.275 367 E C -1.126 175.433 176.600 -0.067 0.000 1.030 367 E CA -0.276 56.078 56.400 -0.077 0.000 0.852 367 E CB 1.839 31.503 29.700 -0.060 0.000 1.060 367 E HN 0.520 nan 8.360 nan 0.000 0.401 368 V N 2.120 122.016 119.914 -0.029 0.000 2.588 368 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 368 V C -0.141 175.987 176.094 0.056 0.000 1.042 368 V CA -0.439 61.871 62.300 0.016 0.000 0.877 368 V CB 2.052 33.902 31.823 0.045 0.000 0.996 368 V HN 0.631 nan 8.190 nan 0.000 0.425 369 S N 1.845 117.588 115.700 0.071 0.000 2.720 369 S HA 0.953 5.423 4.470 -0.000 0.000 0.287 369 S C -0.678 174.003 174.600 0.134 0.000 1.168 369 S CA -0.394 57.859 58.200 0.087 0.000 0.832 369 S CB 2.102 65.328 63.200 0.042 0.000 1.166 369 S HN 1.143 nan 8.310 nan 0.000 0.493 370 A N 0.938 123.845 122.820 0.144 0.000 2.393 370 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 370 A C -1.189 176.466 177.584 0.119 0.000 1.050 370 A CA -0.469 51.674 52.037 0.178 0.000 0.724 370 A CB 1.566 20.770 19.000 0.341 0.000 1.248 370 A HN 0.657 nan 8.150 nan 0.000 0.424 371 E N 1.745 122.003 120.200 0.096 0.000 2.272 371 E HA 0.689 5.039 4.350 -0.000 0.000 0.269 371 E C 0.467 177.113 176.600 0.076 0.000 0.877 371 E CA 0.409 56.851 56.400 0.070 0.000 0.755 371 E CB 1.429 31.154 29.700 0.040 0.000 1.192 371 E HN 0.951 nan 8.360 nan 0.000 0.422 372 S N 3.491 119.235 115.700 0.074 0.000 4.138 372 S HA -0.278 4.192 4.470 -0.000 0.000 0.574 372 S C 0.228 174.885 174.600 0.095 0.000 1.895 372 S CA 1.398 59.642 58.200 0.073 0.000 4.239 372 S CB -1.203 62.030 63.200 0.054 0.000 0.264 372 S HN 0.784 nan 8.310 nan 0.000 0.489 373 N N 2.326 121.073 118.700 0.080 0.000 2.571 373 N HA 0.375 5.115 4.740 -0.000 0.000 0.298 373 N C -0.550 174.993 175.510 0.055 0.000 1.671 373 N CA -0.004 53.089 53.050 0.072 0.000 0.900 373 N CB 0.596 39.118 38.487 0.057 0.000 1.365 373 N HN 0.354 nan 8.380 nan 0.000 0.493 374 R N -0.028 120.515 120.500 0.072 0.000 2.832 374 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 374 R C -0.866 175.492 176.300 0.096 0.000 0.996 374 R CA -0.994 55.155 56.100 0.082 0.000 0.977 374 R CB 1.972 32.311 30.300 0.065 0.000 1.168 374 R HN -0.056 nan 8.270 nan 0.000 0.482 375 L N 2.885 124.191 121.223 0.138 0.000 2.277 375 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 375 L C -0.692 176.240 176.870 0.105 0.000 1.028 375 L CA -0.488 54.462 54.840 0.185 0.000 0.835 375 L CB 1.406 43.669 42.059 0.341 0.000 1.215 375 L HN 0.498 nan 8.230 nan 0.000 0.425 376 V N 2.178 122.125 119.914 0.055 0.000 2.994 376 V HA 1.122 5.242 4.120 -0.000 0.000 0.318 376 V C 0.022 176.097 176.094 -0.032 0.000 1.085 376 V CA 0.092 62.366 62.300 -0.042 0.000 0.998 376 V CB 1.370 33.166 31.823 -0.046 0.000 1.063 376 V HN 0.818 nan 8.190 nan 0.000 0.447 377 G N 0.819 109.561 108.800 -0.097 0.000 2.687 377 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 377 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 377 G C -1.796 173.025 174.900 -0.133 0.000 1.420 377 G CA -0.517 44.522 45.100 -0.102 0.000 0.796 377 G HN 1.000 nan 8.290 nan 0.000 0.485 378 E N -0.231 119.886 120.200 -0.139 0.000 2.304 378 E HA 0.382 4.732 4.350 -0.000 0.000 0.277 378 E C -1.512 174.989 176.600 -0.166 0.000 0.898 378 E CA -0.590 55.726 56.400 -0.140 0.000 0.764 378 E CB 2.581 32.221 29.700 -0.099 0.000 1.216 378 E HN 0.388 nan 8.360 nan 0.000 0.419 379 L N 3.564 124.675 121.223 -0.186 0.000 2.325 379 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 379 L C -0.860 175.941 176.870 -0.115 0.000 1.054 379 L CA -0.358 54.365 54.840 -0.194 0.000 0.804 379 L CB 0.809 42.718 42.059 -0.250 0.000 1.200 379 L HN 0.469 nan 8.230 nan 0.000 0.436 380 K N 5.398 125.745 120.400 -0.087 0.000 2.507 380 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 380 K C -1.362 175.216 176.600 -0.036 0.000 0.943 380 K CA -0.587 55.666 56.287 -0.057 0.000 0.794 380 K CB 2.384 34.852 32.500 -0.053 0.000 1.188 380 K HN 0.463 nan 8.250 nan 0.000 0.428 381 L N 1.456 122.664 121.223 -0.025 0.000 2.387 381 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 381 L C 0.072 176.934 176.870 -0.012 0.000 1.059 381 L CA -0.654 54.180 54.840 -0.010 0.000 0.801 381 L CB 1.076 43.133 42.059 -0.004 0.000 1.223 381 L HN 0.611 nan 8.230 nan 0.000 0.456 382 D N -0.796 119.601 120.400 -0.006 0.000 2.538 382 D HA 0.349 4.989 4.640 -0.000 0.000 0.262 382 D C -0.174 176.119 176.300 -0.012 0.000 1.186 382 D CA -0.553 53.443 54.000 -0.006 0.000 1.090 382 D CB 0.665 41.467 40.800 0.003 0.000 1.187 382 D HN 0.264 nan 8.370 nan 0.000 0.614 383 R N 0.198 120.690 120.500 -0.013 0.000 2.590 383 R HA 0.295 4.635 4.340 -0.000 0.000 0.274 383 R C -0.467 175.807 176.300 -0.043 0.000 1.061 383 R CA -0.054 56.031 56.100 -0.025 0.000 1.081 383 R CB 0.237 30.524 30.300 -0.022 0.000 0.984 383 R HN 0.287 nan 8.270 nan 0.000 0.448 384 L N 3.861 125.048 121.223 -0.061 0.000 2.325 384 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 384 L C -0.585 176.194 176.870 -0.151 0.000 1.054 384 L CA -0.883 53.899 54.840 -0.097 0.000 0.804 384 L CB 0.881 42.894 42.059 -0.076 0.000 1.200 384 L HN 0.293 nan 8.230 nan 0.000 0.436 385 L N 3.962 125.012 121.223 -0.288 0.000 2.305 385 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 385 L C -0.386 176.257 176.870 -0.378 0.000 1.013 385 L CA -0.135 54.485 54.840 -0.366 0.000 0.819 385 L CB 1.444 43.182 42.059 -0.535 0.000 1.227 385 L HN 0.306 nan 8.230 nan 0.000 0.417 386 L N 2.862 123.979 121.223 -0.177 0.000 2.375 386 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 386 L C -0.038 176.808 176.870 -0.040 0.000 1.058 386 L CA -0.254 54.530 54.840 -0.094 0.000 0.803 386 L CB 1.404 43.422 42.059 -0.069 0.000 1.212 386 L HN 0.641 nan 8.230 nan 0.000 0.451 387 E N 1.057 121.256 120.200 -0.002 0.000 2.335 387 E HA 0.397 4.747 4.350 -0.000 0.000 0.280 387 E C -1.887 174.696 176.600 -0.028 0.000 0.918 387 E CA -0.790 55.613 56.400 0.004 0.000 0.765 387 E CB 1.989 31.739 29.700 0.084 0.000 1.218 387 E HN 0.412 nan 8.360 nan 0.000 0.425 388 L N 4.547 125.714 121.223 -0.093 0.000 2.276 388 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 388 L C 0.359 177.208 176.870 -0.035 0.000 1.061 388 L CA 0.411 55.179 54.840 -0.119 0.000 0.807 388 L CB 0.801 42.684 42.059 -0.293 0.000 1.177 388 L HN 0.660 nan 8.230 nan 0.000 0.429 389 K N 2.967 123.388 120.400 0.035 0.000 2.287 389 K HA 0.190 4.510 4.320 -0.000 0.000 0.199 389 K C -0.092 176.593 176.600 0.142 0.000 1.061 389 K CA 0.072 56.404 56.287 0.075 0.000 0.976 389 K CB 0.348 32.902 32.500 0.090 0.000 0.898 389 K HN 0.584 nan 8.250 nan 0.000 0.492 390 H N -0.374 118.724 119.070 0.045 0.000 3.112 390 H HA 0.197 4.753 4.556 0.000 0.000 0.347 390 H C -1.923 173.477 175.328 0.119 0.000 1.188 390 H CA -0.301 55.783 56.048 0.060 0.000 1.240 390 H CB 2.254 32.047 29.762 0.052 0.000 1.920 390 H HN -0.038 nan 8.280 nan 0.000 0.535 391 S N 2.660 118.318 115.700 -0.069 0.000 2.571 391 S HA 0.265 4.735 4.470 -0.000 0.000 0.284 391 S C -0.104 174.550 174.600 0.090 0.000 1.128 391 S CA -0.658 57.645 58.200 0.172 0.000 0.970 391 S CB 0.943 64.279 63.200 0.228 0.000 1.039 391 S HN 0.688 nan 8.310 nan 0.000 0.485 392 N N 2.628 121.462 118.700 0.224 0.000 2.422 392 N HA 0.169 4.909 4.740 -0.000 0.000 0.181 392 N C 1.074 176.691 175.510 0.178 0.000 1.080 392 N CA 0.664 53.831 53.050 0.195 0.000 0.893 392 N CB -0.108 38.499 38.487 0.200 0.000 0.973 392 N HN 0.810 nan 8.380 nan 0.000 0.456 393 I N -2.937 117.764 120.570 0.218 0.000 3.805 393 I HA 0.480 4.650 4.170 -0.000 0.000 0.337 393 I C 0.471 176.693 176.117 0.174 0.000 1.539 393 I CA -0.580 60.838 61.300 0.198 0.000 1.176 393 I CB -0.356 37.784 38.000 0.234 0.000 1.248 393 I HN -0.085 nan 8.210 nan 0.000 0.437 394 G N 2.690 111.572 108.800 0.137 0.000 2.787 394 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.685 394 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.685 394 G C -2.872 172.126 174.900 0.163 0.000 1.437 394 G CA -0.633 44.533 45.100 0.109 0.000 0.872 394 G HN 0.350 nan 8.290 nan 0.000 0.566 395 P HA 0.553 nan 4.420 nan 0.000 0.271 395 P C -0.419 176.963 177.300 0.138 0.000 1.216 395 P CA 0.231 63.354 63.100 0.039 0.000 0.771 395 P CB 0.488 32.175 31.700 -0.022 0.000 0.864 396 F N 0.914 120.844 119.950 -0.033 0.000 2.685 396 F HA 0.726 5.253 4.527 -0.000 0.000 0.315 396 F C -3.039 172.728 175.800 -0.055 0.000 1.126 396 F CA -3.217 54.763 58.000 -0.033 0.000 0.950 396 F CB -0.178 38.807 39.000 -0.024 0.000 1.360 396 F HN 0.008 nan 8.300 nan 0.000 0.469 397 P HA 0.151 nan 4.420 nan 0.000 0.273 397 P C 0.705 177.958 177.300 -0.079 0.000 1.319 397 P CA -0.058 63.025 63.100 -0.028 0.000 0.885 397 P CB 1.174 32.905 31.700 0.051 0.000 1.015 398 V N 3.341 123.036 119.914 -0.365 0.000 2.944 398 V HA -0.257 3.863 4.120 -0.000 0.000 0.265 398 V C 1.316 177.352 176.094 -0.098 0.000 1.125 398 V CA 1.978 64.079 62.300 -0.331 0.000 1.145 398 V CB -0.635 30.987 31.823 -0.334 0.000 0.725 398 V HN 0.449 nan 8.190 nan 0.000 0.510 399 E N -0.355 119.801 120.200 -0.073 0.000 2.427 399 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 399 E C 1.884 178.432 176.600 -0.086 0.000 1.028 399 E CA 0.324 56.683 56.400 -0.068 0.000 0.864 399 E CB -0.135 29.528 29.700 -0.061 0.000 0.813 399 E HN 0.413 nan 8.360 nan 0.000 0.514 400 L N -0.018 121.166 121.223 -0.065 0.000 2.291 400 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 400 L C 1.601 178.225 176.870 -0.409 0.000 1.120 400 L CA 1.266 55.963 54.840 -0.239 0.000 0.799 400 L CB -0.483 41.475 42.059 -0.168 0.000 0.925 400 L HN 0.293 nan 8.230 nan 0.000 0.446 401 L N -1.296 119.820 121.223 -0.179 0.000 2.591 401 L HA -0.040 4.300 4.340 -0.000 0.000 0.228 401 L C 2.470 179.258 176.870 -0.136 0.000 1.133 401 L CA -0.077 54.677 54.840 -0.144 0.000 0.880 401 L CB -0.204 41.867 42.059 0.020 0.000 1.033 401 L HN 0.243 nan 8.230 nan 0.000 0.450 402 Q N 0.463 120.180 119.800 -0.138 0.000 2.045 402 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 402 Q C 1.522 177.445 176.000 -0.127 0.000 0.991 402 Q CA 1.796 57.534 55.803 -0.109 0.000 0.851 402 Q CB -0.209 28.475 28.738 -0.091 0.000 0.911 402 Q HN 0.568 nan 8.270 nan 0.000 0.418 403 D N 0.305 120.611 120.400 -0.156 0.000 2.117 403 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 403 D C 1.962 177.979 176.300 -0.472 0.000 0.987 403 D CA 0.585 54.486 54.000 -0.165 0.000 0.829 403 D CB -0.013 40.816 40.800 0.049 0.000 0.961 403 D HN 0.149 nan 8.370 nan 0.000 0.460 404 I N 0.859 121.115 120.570 -0.522 0.000 2.252 404 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 404 I C 2.207 178.193 176.117 -0.219 0.000 1.102 404 I CA 0.879 61.852 61.300 -0.545 0.000 1.385 404 I CB -0.404 37.471 38.000 -0.208 0.000 1.064 404 I HN -0.036 nan 8.210 nan 0.000 0.414 405 M N 0.220 119.752 119.600 -0.115 0.000 2.213 405 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 405 M C 1.691 177.959 176.300 -0.053 0.000 1.062 405 M CA 1.309 56.585 55.300 -0.041 0.000 1.105 405 M CB -0.965 31.621 32.600 -0.023 0.000 1.385 405 M HN 0.169 nan 8.290 nan 0.000 0.417 406 N N -1.648 117.006 118.700 -0.076 0.000 2.461 406 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 406 N C 1.135 176.639 175.510 -0.009 0.000 1.134 406 N CA 0.556 53.581 53.050 -0.043 0.000 0.878 406 N CB 0.330 38.798 38.487 -0.030 0.000 0.972 406 N HN 0.426 nan 8.380 nan 0.000 0.456 407 Y N 0.755 120.957 120.300 -0.162 0.000 2.447 407 Y HA 0.233 4.783 4.550 -0.000 0.000 0.286 407 Y C 2.137 177.992 175.900 -0.075 0.000 1.153 407 Y CA 0.249 58.279 58.100 -0.117 0.000 1.241 407 Y CB -0.350 37.998 38.460 -0.187 0.000 1.284 407 Y HN -0.201 nan 8.280 nan 0.000 0.520 408 I N -0.203 120.360 120.570 -0.012 0.000 2.087 408 I HA -0.396 3.774 4.170 -0.000 0.000 0.240 408 I C 2.181 178.242 176.117 -0.093 0.000 1.054 408 I CA 1.922 63.201 61.300 -0.034 0.000 1.311 408 I CB -0.759 37.275 38.000 0.057 0.000 1.024 408 I HN 0.138 nan 8.210 nan 0.000 0.402 409 V N 1.616 121.494 119.914 -0.060 0.000 2.219 409 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 409 V C -0.331 175.711 176.094 -0.085 0.000 1.053 409 V CA 2.544 64.813 62.300 -0.052 0.000 1.009 409 V CB -2.241 29.565 31.823 -0.028 0.000 0.636 409 V HN 0.394 nan 8.190 nan 0.000 0.445 410 P HA -0.043 nan 4.420 nan 0.000 0.229 410 P C 1.569 178.769 177.300 -0.166 0.000 1.160 410 P CA 1.277 64.308 63.100 -0.116 0.000 0.777 410 P CB 0.110 31.753 31.700 -0.095 0.000 0.814 411 I N -1.187 119.220 120.570 -0.273 0.000 2.628 411 I HA 0.029 4.199 4.170 -0.000 0.000 0.255 411 I C 2.438 178.429 176.117 -0.209 0.000 1.119 411 I CA 0.783 61.888 61.300 -0.325 0.000 1.448 411 I CB -0.858 36.719 38.000 -0.705 0.000 1.133 411 I HN -0.062 nan 8.210 nan 0.000 0.438 412 L N -0.527 120.591 121.223 -0.175 0.000 2.362 412 L HA 0.070 4.410 4.340 -0.000 0.000 0.204 412 L C 2.415 179.251 176.870 -0.058 0.000 1.060 412 L CA 0.420 55.206 54.840 -0.090 0.000 0.827 412 L CB -0.268 41.761 42.059 -0.051 0.000 1.027 412 L HN -0.075 nan 8.230 nan 0.000 0.474 413 V N 0.019 119.901 119.914 -0.054 0.000 2.283 413 V HA -0.197 3.923 4.120 -0.000 0.000 0.239 413 V C 2.337 178.407 176.094 -0.040 0.000 1.035 413 V CA 1.143 63.424 62.300 -0.032 0.000 1.018 413 V CB -0.313 31.503 31.823 -0.011 0.000 0.658 413 V HN 0.262 nan 8.190 nan 0.000 0.459 414 L N 0.118 121.312 121.223 -0.049 0.000 2.021 414 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 414 L C 0.136 176.967 176.870 -0.064 0.000 1.074 414 L CA 2.345 57.153 54.840 -0.053 0.000 0.760 414 L CB -1.475 40.548 42.059 -0.059 0.000 0.889 414 L HN 0.337 nan 8.230 nan 0.000 0.433 415 P HA -0.195 nan 4.420 nan 0.000 0.216 415 P C 1.324 178.586 177.300 -0.063 0.000 1.157 415 P CA 1.342 64.403 63.100 -0.066 0.000 0.880 415 P CB -0.081 31.580 31.700 -0.064 0.000 0.791 416 R N -0.659 119.807 120.500 -0.057 0.000 2.092 416 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 416 R C 2.177 178.435 176.300 -0.070 0.000 1.119 416 R CA 0.985 57.052 56.100 -0.055 0.000 0.970 416 R CB -1.727 28.547 30.300 -0.043 0.000 0.864 416 R HN 0.183 nan 8.270 nan 0.000 0.440 417 V N 2.135 122.006 119.914 -0.071 0.000 2.295 417 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 417 V C 1.841 177.862 176.094 -0.122 0.000 1.049 417 V CA 1.771 64.017 62.300 -0.090 0.000 1.024 417 V CB -0.560 31.220 31.823 -0.071 0.000 0.648 417 V HN 0.255 nan 8.190 nan 0.000 0.447 418 N N -0.098 118.534 118.700 -0.114 0.000 2.364 418 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 418 N C 1.844 177.280 175.510 -0.122 0.000 1.022 418 N CA 1.183 54.157 53.050 -0.127 0.000 0.883 418 N CB -0.235 38.188 38.487 -0.108 0.000 0.965 418 N HN 0.663 nan 8.380 nan 0.000 0.438 419 E N 0.548 120.685 120.200 -0.104 0.000 2.106 419 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 419 E C 1.664 178.194 176.600 -0.117 0.000 0.984 419 E CA 0.953 57.297 56.400 -0.095 0.000 0.806 419 E CB 0.169 29.825 29.700 -0.073 0.000 0.750 419 E HN 0.024 nan 8.360 nan 0.000 0.458 420 K N 0.769 121.085 120.400 -0.139 0.000 2.031 420 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 420 K C 2.051 178.493 176.600 -0.262 0.000 1.049 420 K CA 1.038 57.220 56.287 -0.175 0.000 0.939 420 K CB -0.397 31.990 32.500 -0.187 0.000 0.717 420 K HN 0.150 nan 8.250 nan 0.000 0.438 421 L N 0.598 121.664 121.223 -0.263 0.000 2.079 421 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 421 L C 2.511 179.217 176.870 -0.274 0.000 1.081 421 L CA 1.185 55.833 54.840 -0.321 0.000 0.752 421 L CB -0.414 41.492 42.059 -0.254 0.000 0.896 421 L HN 0.316 nan 8.230 nan 0.000 0.433 422 Q N -0.086 119.601 119.800 -0.189 0.000 2.297 422 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 422 Q C 2.081 178.004 176.000 -0.129 0.000 0.962 422 Q CA 0.957 56.679 55.803 -0.136 0.000 0.879 422 Q CB 0.120 28.799 28.738 -0.098 0.000 0.947 422 Q HN 0.461 nan 8.270 nan 0.000 0.462 423 K N -0.317 119.990 120.400 -0.154 0.000 2.103 423 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 423 K C 0.678 177.189 176.600 -0.149 0.000 1.052 423 K CA 1.092 57.308 56.287 -0.119 0.000 0.945 423 K CB 0.064 32.501 32.500 -0.105 0.000 0.722 423 K HN 0.223 nan 8.250 nan 0.000 0.443 424 G N -0.619 107.997 108.800 -0.307 0.000 2.698 424 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 424 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 424 G C -0.950 173.683 174.900 -0.445 0.000 1.345 424 G CA -0.371 44.489 45.100 -0.400 0.000 0.871 424 G HN 0.132 nan 8.290 nan 0.000 0.540 425 F N 0.200 120.251 119.950 0.169 0.000 2.547 425 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 425 F C -2.052 173.852 175.800 0.173 0.000 1.121 425 F CA -2.240 55.885 58.000 0.207 0.000 0.911 425 F CB 2.093 41.299 39.000 0.344 0.000 1.179 425 F HN 0.239 nan 8.300 nan 0.000 0.443 426 P HA 0.067 nan 4.420 nan 0.000 0.265 426 P C -0.630 176.827 177.300 0.262 0.000 1.193 426 P CA 0.083 63.320 63.100 0.229 0.000 0.765 426 P CB 0.507 32.325 31.700 0.197 0.000 0.823 427 L N 6.568 127.858 121.223 0.111 0.000 2.379 427 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 427 L C -1.845 174.891 176.870 -0.223 0.000 1.084 427 L CA -2.290 52.519 54.840 -0.051 0.000 0.802 427 L CB 0.404 42.369 42.059 -0.157 0.000 1.175 427 L HN 0.325 nan 8.230 nan 0.000 0.448 428 P HA 0.088 nan 4.420 nan 0.000 0.230 428 P C -0.983 176.131 177.300 -0.309 0.000 1.791 428 P CA -0.227 62.437 63.100 -0.726 0.000 1.020 428 P CB -0.699 30.281 31.700 -1.200 0.000 1.977 429 T N 0.114 114.571 114.554 -0.161 0.000 2.823 429 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 429 T C -2.320 172.355 174.700 -0.042 0.000 0.998 429 T CA -2.570 59.494 62.100 -0.060 0.000 0.994 429 T CB 1.624 70.488 68.868 -0.006 0.000 0.960 429 T HN 0.047 nan 8.240 nan 0.000 0.448 430 P HA 0.330 nan 4.420 nan 0.000 0.282 430 P C -0.148 177.130 177.300 -0.037 0.000 1.286 430 P CA -0.503 62.512 63.100 -0.142 0.000 0.777 430 P CB 0.269 31.748 31.700 -0.368 0.000 1.184 431 A N 0.013 122.808 122.820 -0.042 0.000 2.386 431 A HA 0.218 4.538 4.320 -0.000 0.000 0.248 431 A C 0.760 178.485 177.584 0.234 0.000 1.082 431 A CA -0.253 51.842 52.037 0.096 0.000 0.789 431 A CB -0.627 18.430 19.000 0.094 0.000 1.025 431 A HN 0.624 nan 8.150 nan 0.000 0.490 432 R N -2.154 118.420 120.500 0.124 0.000 3.875 432 R HA -0.172 4.168 4.340 -0.000 0.000 0.321 432 R C -0.072 176.284 176.300 0.094 0.000 1.196 432 R CA 0.917 57.044 56.100 0.046 0.000 0.868 432 R CB -2.771 27.481 30.300 -0.081 0.000 1.333 432 R HN 1.348 nan 8.270 nan 0.000 0.522 433 V N -2.396 117.618 119.914 0.166 0.000 2.864 433 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 433 V C -0.434 175.749 176.094 0.149 0.000 1.073 433 V CA -0.870 61.556 62.300 0.209 0.000 0.956 433 V CB 2.516 34.500 31.823 0.267 0.000 1.023 433 V HN 0.082 nan 8.190 nan 0.000 0.435 434 Q N 2.138 122.039 119.800 0.168 0.000 2.359 434 Q HA 0.728 5.068 4.340 -0.000 0.000 0.274 434 Q C -1.497 174.634 176.000 0.218 0.000 1.074 434 Q CA -0.446 55.449 55.803 0.153 0.000 0.810 434 Q CB 2.178 30.983 28.738 0.111 0.000 1.342 434 Q HN 0.942 nan 8.270 nan 0.000 0.427 435 L N 4.406 125.751 121.223 0.203 0.000 2.289 435 L HA 0.628 4.968 4.340 -0.000 0.000 0.285 435 L C -0.705 176.302 176.870 0.229 0.000 1.049 435 L CA -0.994 53.967 54.840 0.200 0.000 0.804 435 L CB 0.255 42.452 42.059 0.231 0.000 1.195 435 L HN 0.673 nan 8.230 nan 0.000 0.428 436 Y N 0.337 120.637 120.300 -0.000 0.000 2.638 436 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 436 Y C -0.087 175.769 175.900 -0.074 0.000 1.084 436 Y CA -2.416 55.668 58.100 -0.026 0.000 1.068 436 Y CB 0.805 39.250 38.460 -0.025 0.000 1.294 436 Y HN 0.583 nan 8.280 nan 0.000 0.480 437 N N -0.455 118.223 118.700 -0.038 0.000 2.667 437 N HA -0.120 4.620 4.740 -0.000 0.000 0.263 437 N C -0.895 174.460 175.510 -0.258 0.000 1.038 437 N CA 1.054 54.017 53.050 -0.144 0.000 0.749 437 N CB -0.911 37.470 38.487 -0.176 0.000 0.892 437 N HN 0.846 nan 8.380 nan 0.000 0.546 438 V N -1.931 117.844 119.914 -0.232 0.000 2.743 438 V HA 0.850 4.970 4.120 -0.000 0.000 0.301 438 V C 0.563 176.478 176.094 -0.298 0.000 1.057 438 V CA -0.717 61.353 62.300 -0.383 0.000 1.006 438 V CB 2.035 33.590 31.823 -0.447 0.000 1.024 438 V HN 0.180 nan 8.190 nan 0.000 0.473 439 V N 2.244 121.936 119.914 -0.371 0.000 2.577 439 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 439 V C -0.809 175.170 176.094 -0.192 0.000 1.042 439 V CA -0.687 61.488 62.300 -0.208 0.000 0.872 439 V CB 1.541 33.280 31.823 -0.139 0.000 0.998 439 V HN 0.802 nan 8.190 nan 0.000 0.423 440 L N 4.411 125.590 121.223 -0.073 0.000 2.301 440 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 440 L C -0.033 176.864 176.870 0.045 0.000 1.022 440 L CA 0.061 54.911 54.840 0.016 0.000 0.854 440 L CB 1.068 43.170 42.059 0.073 0.000 1.226 440 L HN 0.864 nan 8.230 nan 0.000 0.429 441 Q N 5.692 125.539 119.800 0.078 0.000 2.398 441 Q HA 0.326 4.666 4.340 -0.000 0.000 0.251 441 Q C -2.152 173.966 176.000 0.196 0.000 0.999 441 Q CA -1.729 54.152 55.803 0.131 0.000 0.874 441 Q CB 1.860 30.738 28.738 0.234 0.000 1.215 441 Q HN 0.344 nan 8.270 nan 0.000 0.470 442 P HA 0.057 nan 4.420 nan 0.000 0.271 442 P C -0.936 176.355 177.300 -0.015 0.000 1.216 442 P CA 0.189 63.317 63.100 0.047 0.000 0.771 442 P CB 1.054 32.749 31.700 -0.008 0.000 0.864 443 H N -0.213 118.659 119.070 -0.329 0.000 2.906 443 H HA 0.374 4.930 4.556 -0.000 0.000 0.337 443 H C -0.248 174.872 175.328 -0.347 0.000 1.257 443 H CA -0.642 55.131 56.048 -0.459 0.000 1.192 443 H CB 0.656 29.804 29.762 -1.025 0.000 1.912 443 H HN 0.220 nan 8.280 nan 0.000 0.573 444 Q N 1.045 120.771 119.800 -0.123 0.000 2.300 444 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 444 Q C -0.542 175.529 176.000 0.118 0.000 1.109 444 Q CA 0.730 56.539 55.803 0.010 0.000 0.905 444 Q CB -0.723 28.052 28.738 0.062 0.000 1.280 444 Q HN 0.741 nan 8.270 nan 0.000 0.426 445 N N 2.252 121.036 118.700 0.140 0.000 2.948 445 N HA -0.226 4.514 4.740 -0.000 0.000 0.239 445 N C -1.048 174.719 175.510 0.428 0.000 0.954 445 N CA 0.929 54.134 53.050 0.258 0.000 0.941 445 N CB -1.349 37.300 38.487 0.271 0.000 1.101 445 N HN 0.583 nan 8.380 nan 0.000 0.579 446 F N -2.469 117.614 119.950 0.222 0.000 2.741 446 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 446 F C -1.904 174.040 175.800 0.240 0.000 1.149 446 F CA -1.371 56.777 58.000 0.246 0.000 0.930 446 F CB 0.783 39.896 39.000 0.189 0.000 1.312 446 F HN -0.172 nan 8.300 nan 0.000 0.450 447 L N 3.015 124.500 121.223 0.436 0.000 2.307 447 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 447 L C -1.476 175.550 176.870 0.261 0.000 1.023 447 L CA -0.871 54.137 54.840 0.280 0.000 0.810 447 L CB 1.495 43.804 42.059 0.417 0.000 1.231 447 L HN 0.803 nan 8.230 nan 0.000 0.423 448 L N 5.479 126.748 121.223 0.077 0.000 2.275 448 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 448 L C -1.295 175.643 176.870 0.113 0.000 1.046 448 L CA 0.145 54.971 54.840 -0.023 0.000 0.805 448 L CB 0.880 42.788 42.059 -0.253 0.000 1.193 448 L HN 0.606 nan 8.230 nan 0.000 0.426 449 F N 4.833 124.768 119.950 -0.024 0.000 2.382 449 F HA 0.756 5.283 4.527 -0.000 0.000 0.361 449 F C 0.247 175.994 175.800 -0.090 0.000 1.109 449 F CA -0.526 57.464 58.000 -0.016 0.000 1.031 449 F CB 1.039 40.046 39.000 0.012 0.000 1.234 449 F HN 0.514 nan 8.300 nan 0.000 0.445 450 G N 3.637 112.085 108.800 -0.586 0.000 2.420 450 G HA2 0.809 4.769 3.960 -0.000 0.000 0.331 450 G HA3 0.809 4.769 3.960 -0.000 0.000 0.331 450 G C -1.650 172.727 174.900 -0.872 0.000 1.168 450 G CA -0.399 44.222 45.100 -0.799 0.000 0.936 450 G HN 1.114 nan 8.290 nan 0.000 0.479 451 A N 1.446 123.849 122.820 -0.696 0.000 2.601 451 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 451 A C -1.656 175.669 177.584 -0.430 0.000 1.075 451 A CA -0.746 50.975 52.037 -0.526 0.000 0.671 451 A CB 1.465 20.221 19.000 -0.408 0.000 1.277 451 A HN 0.523 nan 8.150 nan 0.000 0.417 452 D N 0.050 120.121 120.400 -0.549 0.000 2.217 452 D HA 0.606 5.246 4.640 -0.000 0.000 0.248 452 D C -0.597 175.398 176.300 -0.508 0.000 1.008 452 D CA 0.016 53.626 54.000 -0.649 0.000 0.914 452 D CB 2.022 42.154 40.800 -1.114 0.000 1.182 452 D HN 0.314 nan 8.370 nan 0.000 0.451 453 V N 0.857 120.630 119.914 -0.235 0.000 2.769 453 V HA 0.501 4.621 4.120 -0.000 0.000 0.312 453 V C -0.334 175.871 176.094 0.185 0.000 1.061 453 V CA -0.937 61.404 62.300 0.068 0.000 0.931 453 V CB 2.332 34.234 31.823 0.133 0.000 1.010 453 V HN 0.286 nan 8.190 nan 0.000 0.433 454 V N 4.330 124.446 119.914 0.337 0.000 2.443 454 V HA 0.531 4.651 4.120 -0.000 0.000 0.293 454 V C -1.454 174.865 176.094 0.374 0.000 1.021 454 V CA -0.535 61.953 62.300 0.314 0.000 0.848 454 V CB 1.384 33.263 31.823 0.093 0.000 0.998 454 V HN 0.809 nan 8.190 nan 0.000 0.424 455 Y N 6.839 127.363 120.300 0.375 0.000 2.327 455 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 455 Y C 0.574 176.519 175.900 0.075 0.000 1.035 455 Y CA -0.185 58.019 58.100 0.174 0.000 1.165 455 Y CB 0.940 39.444 38.460 0.074 0.000 1.181 455 Y HN 0.797 nan 8.280 nan 0.000 0.494 456 K N 0.000 120.135 120.400 -0.442 0.000 2.780 456 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 456 K CA 0.000 56.046 56.287 -0.402 0.000 0.838 456 K CB 0.000 32.321 32.500 -0.299 0.000 1.064 456 K HN 0.000 nan 8.250 nan 0.000 0.543