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 2wn4_1_A DATA FIRST_RESID 28 DATA SEQUENCE RKEAERIEQK LERSEKEALE SYKKDSVEIS KYSQTRNYFY DYQIEANSRE DATA SEQUENCE KEYKELRNAI SKNKIDKPMY VYYFESPEKF AFNKVIRTEN QNEISLEKFN DATA SEQUENCE EFKETIQNKL FKQDGFKDIS LYEPGKGDEK PTPLLMHLKL PRNTGMLPYT DATA SEQUENCE NTXXVSTLIE QGYSIKIDKI VRIVIDGKHY IKAEASVVSS LDFKDDVSKG DATA SEQUENCE DSWGKANYND WSNKLTPNEL ADVNDYMRGG YTAINNYLIS NGPVNNPNPE DATA SEQUENCE LDSKITNIEN ALKREPIPTN LTVYRRSGPQ EFGLTLTSPE YDFNKLENID DATA SEQUENCE AFKSKWEGQA LSYPNFISTS IGSVNMSAFA KRKIVLRITI PKGSPGAYLS DATA SEQUENCE AIPGYAGEYE VLLNHGSKFK INKIDSYKDG TITKLIVDAT LIP 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.302 176.300 0.003 0.000 0.893 28 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 28 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 29 K N 1.383 121.786 120.400 0.004 0.000 2.280 29 K HA -0.077 4.277 4.320 0.057 0.000 0.202 29 K C 1.812 178.418 176.600 0.010 0.000 1.047 29 K CA 1.265 57.556 56.287 0.007 0.000 0.942 29 K CB 0.206 32.709 32.500 0.006 0.000 0.739 29 K HN 0.487 nan 8.250 nan 0.000 0.457 30 E N 1.382 121.588 120.200 0.010 0.000 2.047 30 E HA -0.153 4.232 4.350 0.057 0.000 0.191 30 E C 1.876 178.486 176.600 0.017 0.000 0.987 30 E CA 1.273 57.680 56.400 0.013 0.000 0.799 30 E CB -0.004 29.704 29.700 0.013 0.000 0.752 30 E HN 0.239 nan 8.360 nan 0.000 0.449 31 A N 0.981 123.810 122.820 0.016 0.000 1.972 31 A HA -0.182 4.172 4.320 0.057 0.000 0.219 31 A C 2.284 179.888 177.584 0.033 0.000 1.169 31 A CA 2.411 54.464 52.037 0.026 0.000 0.635 31 A CB -0.950 18.059 19.000 0.016 0.000 0.810 31 A HN 0.480 nan 8.150 nan 0.000 0.446 32 E N 0.233 120.447 120.200 0.024 0.000 2.110 32 E HA -0.234 4.150 4.350 0.057 0.000 0.193 32 E C 2.120 178.732 176.600 0.020 0.000 0.988 32 E CA 1.556 57.969 56.400 0.023 0.000 0.804 32 E CB -0.721 28.990 29.700 0.017 0.000 0.745 32 E HN 0.766 nan 8.360 nan 0.000 0.458 33 R N -0.161 120.349 120.500 0.017 0.000 2.080 33 R HA -0.108 4.266 4.340 0.057 0.000 0.236 33 R C 2.278 178.586 176.300 0.015 0.000 1.137 33 R CA 1.911 58.019 56.100 0.014 0.000 0.943 33 R CB -0.362 29.946 30.300 0.013 0.000 0.846 33 R HN 0.408 nan 8.270 nan 0.000 0.431 34 I N 1.146 121.728 120.570 0.019 0.000 2.394 34 I HA -0.148 4.056 4.170 0.057 0.000 0.251 34 I C 1.941 178.066 176.117 0.015 0.000 1.136 34 I CA 1.225 62.535 61.300 0.018 0.000 1.425 34 I CB -1.121 36.894 38.000 0.024 0.000 1.079 34 I HN 0.208 nan 8.210 nan 0.000 0.425 35 E N 1.185 121.399 120.200 0.023 0.000 2.153 35 E HA -0.195 4.189 4.350 0.057 0.000 0.194 35 E C 2.456 179.060 176.600 0.007 0.000 0.988 35 E CA 1.587 57.998 56.400 0.018 0.000 0.811 35 E CB -0.427 29.293 29.700 0.033 0.000 0.746 35 E HN 0.627 nan 8.360 nan 0.000 0.466 36 Q N 0.761 120.566 119.800 0.008 0.000 2.364 36 Q HA -0.102 4.272 4.340 0.057 0.000 0.207 36 Q C 1.701 177.701 176.000 0.000 0.000 0.970 36 Q CA 1.649 57.454 55.803 0.004 0.000 0.888 36 Q CB -0.627 28.114 28.738 0.006 0.000 0.951 36 Q HN 0.236 nan 8.270 nan 0.000 0.469 37 K N -0.473 119.927 120.400 -0.001 0.000 2.418 37 K HA 0.249 4.603 4.320 0.057 0.000 0.195 37 K C 0.254 176.848 176.600 -0.011 0.000 1.035 37 K CA -0.163 56.121 56.287 -0.004 0.000 1.003 37 K CB 0.048 32.546 32.500 -0.003 0.000 0.793 37 K HN 0.417 nan 8.250 nan 0.000 0.494 38 L N 1.877 123.091 121.223 -0.014 0.000 2.375 38 L HA 0.127 4.502 4.340 0.057 0.000 0.271 38 L C 0.660 177.518 176.870 -0.021 0.000 1.107 38 L CA -0.730 54.096 54.840 -0.024 0.000 0.806 38 L CB 0.628 42.667 42.059 -0.033 0.000 1.146 38 L HN 0.069 nan 8.230 nan 0.000 0.447 39 E N 1.808 121.993 120.200 -0.024 0.000 2.408 39 E HA 0.030 4.414 4.350 0.057 0.000 0.259 39 E C 0.988 177.575 176.600 -0.021 0.000 1.110 39 E CA -0.233 56.155 56.400 -0.020 0.000 0.929 39 E CB 0.596 30.284 29.700 -0.021 0.000 0.971 39 E HN 0.388 nan 8.360 nan 0.000 0.438 40 R N 0.762 121.252 120.500 -0.016 0.000 2.091 40 R HA -0.129 4.245 4.340 0.057 0.000 0.238 40 R C 2.154 178.443 176.300 -0.019 0.000 1.136 40 R CA 1.686 57.777 56.100 -0.015 0.000 0.959 40 R CB -0.976 29.318 30.300 -0.010 0.000 0.856 40 R HN 0.623 nan 8.270 nan 0.000 0.437 41 S N 0.537 116.225 115.700 -0.020 0.000 2.402 41 S HA -0.102 4.402 4.470 0.057 0.000 0.229 41 S C 1.763 176.341 174.600 -0.035 0.000 1.021 41 S CA 0.968 59.154 58.200 -0.023 0.000 0.974 41 S CB -0.089 63.100 63.200 -0.018 0.000 0.800 41 S HN 0.384 nan 8.310 nan 0.000 0.484 42 E N 1.532 121.705 120.200 -0.044 0.000 2.072 42 E HA -0.018 4.366 4.350 0.057 0.000 0.190 42 E C 2.165 178.721 176.600 -0.072 0.000 0.982 42 E CA 0.886 57.246 56.400 -0.066 0.000 0.803 42 E CB -0.106 29.554 29.700 -0.067 0.000 0.755 42 E HN 0.550 nan 8.360 nan 0.000 0.453 43 K N 0.964 121.334 120.400 -0.051 0.000 2.063 43 K HA -0.221 4.133 4.320 0.057 0.000 0.208 43 K C 2.179 178.756 176.600 -0.040 0.000 1.048 43 K CA 1.321 57.582 56.287 -0.042 0.000 0.928 43 K CB -0.060 32.426 32.500 -0.024 0.000 0.713 43 K HN 0.123 nan 8.250 nan 0.000 0.442 44 E N 0.644 120.824 120.200 -0.034 0.000 2.051 44 E HA -0.208 4.176 4.350 0.057 0.000 0.192 44 E C 1.970 178.551 176.600 -0.033 0.000 0.991 44 E CA 1.135 57.520 56.400 -0.026 0.000 0.799 44 E CB -0.050 29.638 29.700 -0.020 0.000 0.748 44 E HN 0.334 nan 8.360 nan 0.000 0.449 45 A N 0.847 123.638 122.820 -0.048 0.000 1.933 45 A HA -0.164 4.190 4.320 0.057 0.000 0.218 45 A C 2.104 179.640 177.584 -0.080 0.000 1.175 45 A CA 1.189 53.191 52.037 -0.059 0.000 0.628 45 A CB -0.558 18.393 19.000 -0.082 0.000 0.814 45 A HN 0.375 nan 8.150 nan 0.000 0.444 46 L N -0.255 120.900 121.223 -0.113 0.000 2.093 46 L HA -0.097 4.277 4.340 0.057 0.000 0.208 46 L C 2.187 179.022 176.870 -0.058 0.000 1.085 46 L CA 2.008 56.760 54.840 -0.146 0.000 0.755 46 L CB -0.548 41.406 42.059 -0.175 0.000 0.904 46 L HN 0.333 nan 8.230 nan 0.000 0.435 47 E N -0.719 119.463 120.200 -0.031 0.000 2.085 47 E HA -0.227 4.157 4.350 0.057 0.000 0.194 47 E C 2.340 178.939 176.600 -0.001 0.000 0.994 47 E CA 1.422 57.819 56.400 -0.005 0.000 0.801 47 E CB -0.519 29.179 29.700 -0.004 0.000 0.743 47 E HN 0.555 nan 8.360 nan 0.000 0.453 48 S N -0.100 115.598 115.700 -0.004 0.000 2.383 48 S HA -0.184 4.321 4.470 0.057 0.000 0.227 48 S C 2.022 176.621 174.600 -0.001 0.000 1.026 48 S CA 0.933 59.131 58.200 -0.003 0.000 0.981 48 S CB -0.349 62.852 63.200 0.000 0.000 0.818 48 S HN 0.361 nan 8.310 nan 0.000 0.472 49 Y N 2.076 122.302 120.300 -0.124 0.000 2.165 49 Y HA -0.086 4.498 4.550 0.057 0.000 0.286 49 Y C 2.068 177.903 175.900 -0.108 0.000 1.155 49 Y CA 2.022 60.029 58.100 -0.155 0.000 1.164 49 Y CB -0.300 37.978 38.460 -0.305 0.000 0.978 49 Y HN 0.243 nan 8.280 nan 0.000 0.513 50 K N 0.009 120.374 120.400 -0.057 0.000 2.211 50 K HA -0.178 4.176 4.320 0.057 0.000 0.204 50 K C 1.827 178.378 176.600 -0.081 0.000 1.047 50 K CA 1.822 58.088 56.287 -0.035 0.000 0.935 50 K CB -0.109 32.434 32.500 0.071 0.000 0.728 50 K HN 0.366 nan 8.250 nan 0.000 0.452 51 K N -0.181 120.171 120.400 -0.081 0.000 2.323 51 K HA -0.025 4.329 4.320 0.057 0.000 0.197 51 K C 0.454 177.001 176.600 -0.089 0.000 1.043 51 K CA 0.678 56.927 56.287 -0.063 0.000 0.997 51 K CB 0.417 32.896 32.500 -0.035 0.000 0.807 51 K HN -0.057 nan 8.250 nan 0.000 0.497 52 D N -0.227 120.089 120.400 -0.139 0.000 2.940 52 D HA 0.047 4.721 4.640 0.057 0.000 0.366 52 D C 0.763 176.951 176.300 -0.187 0.000 1.446 52 D CA -0.013 53.917 54.000 -0.116 0.000 0.780 52 D CB 0.328 41.094 40.800 -0.057 0.000 1.206 52 D HN -0.008 nan 8.370 nan 0.000 0.454 53 S N -1.709 113.772 115.700 -0.365 0.000 2.383 53 S HA -0.162 4.343 4.470 0.057 0.000 0.229 53 S C 1.962 176.472 174.600 -0.151 0.000 1.030 53 S CA 1.178 59.026 58.200 -0.586 0.000 1.002 53 S CB -0.395 62.344 63.200 -0.769 0.000 0.829 53 S HN 0.111 nan 8.310 nan 0.000 0.467 54 V N 2.374 122.247 119.914 -0.068 0.000 2.261 54 V HA -0.117 4.037 4.120 0.057 0.000 0.246 54 V C 3.014 179.148 176.094 0.066 0.000 1.047 54 V CA 2.038 64.350 62.300 0.020 0.000 1.015 54 V CB -0.748 31.083 31.823 0.015 0.000 0.642 54 V HN 0.434 nan 8.190 nan 0.000 0.446 55 E N -0.117 120.113 120.200 0.051 0.000 2.106 55 E HA -0.095 4.290 4.350 0.057 0.000 0.192 55 E C 2.152 178.842 176.600 0.150 0.000 0.984 55 E CA 1.131 57.580 56.400 0.081 0.000 0.806 55 E CB -0.270 29.455 29.700 0.042 0.000 0.750 55 E HN 0.581 nan 8.360 nan 0.000 0.458 56 I N 1.001 121.673 120.570 0.169 0.000 2.226 56 I HA -0.237 3.967 4.170 0.057 0.000 0.245 56 I C 2.259 178.656 176.117 0.466 0.000 1.100 56 I CA 0.905 62.397 61.300 0.319 0.000 1.374 56 I CB -0.133 38.061 38.000 0.323 0.000 1.057 56 I HN -0.044 nan 8.210 nan 0.000 0.413 57 S N 0.571 116.516 115.700 0.409 0.000 2.383 57 S HA -0.195 4.309 4.470 0.057 0.000 0.227 57 S C 2.465 177.182 174.600 0.195 0.000 1.026 57 S CA 1.681 60.114 58.200 0.389 0.000 0.981 57 S CB -0.467 62.935 63.200 0.338 0.000 0.818 57 S HN 0.531 nan 8.310 nan 0.000 0.472 58 K N 0.957 121.458 120.400 0.167 0.000 2.063 58 K HA -0.138 4.217 4.320 0.057 0.000 0.208 58 K C 1.822 178.487 176.600 0.107 0.000 1.048 58 K CA 1.862 58.218 56.287 0.115 0.000 0.928 58 K CB -1.562 31.008 32.500 0.116 0.000 0.713 58 K HN 0.562 nan 8.250 nan 0.000 0.442 59 Y N 2.185 122.506 120.300 0.035 0.000 2.181 59 Y HA -0.206 4.379 4.550 0.059 0.000 0.288 59 Y C 2.772 178.597 175.900 -0.124 0.000 1.146 59 Y CA 2.289 60.378 58.100 -0.019 0.000 1.164 59 Y CB -0.322 38.140 38.460 0.004 0.000 0.982 59 Y HN 0.387 nan 8.280 nan 0.000 0.515 60 S N -0.493 115.114 115.700 -0.155 0.000 2.469 60 S HA -0.237 4.267 4.470 0.057 0.000 0.238 60 S C 1.650 175.986 174.600 -0.440 0.000 0.998 60 S CA 1.432 59.356 58.200 -0.459 0.000 0.957 60 S CB -0.497 62.342 63.200 -0.602 0.000 0.764 60 S HN 0.712 nan 8.310 nan 0.000 0.514 61 Q N 0.795 120.436 119.800 -0.266 0.000 2.163 61 Q HA 0.018 4.392 4.340 0.057 0.000 0.198 61 Q C 1.902 177.802 176.000 -0.166 0.000 0.954 61 Q CA 1.546 57.237 55.803 -0.187 0.000 0.851 61 Q CB -0.060 28.624 28.738 -0.090 0.000 0.928 61 Q HN 0.893 nan 8.270 nan 0.000 0.459 62 T N -2.631 111.810 114.554 -0.188 0.000 3.040 62 T HA 0.150 4.534 4.350 0.057 0.000 0.266 62 T C 1.397 176.040 174.700 -0.095 0.000 1.005 62 T CA -0.367 61.693 62.100 -0.068 0.000 0.906 62 T CB 0.126 68.954 68.868 -0.066 0.000 1.082 62 T HN 0.226 nan 8.240 nan 0.000 0.531 63 R N 3.119 123.332 120.500 -0.478 0.000 2.117 63 R HA -0.137 4.237 4.340 0.057 0.000 0.243 63 R C 1.840 177.967 176.300 -0.288 0.000 1.143 63 R CA 2.026 57.744 56.100 -0.636 0.000 0.968 63 R CB -1.026 28.436 30.300 -1.396 0.000 0.863 63 R HN 0.522 nan 8.270 nan 0.000 0.444 64 N N -0.089 118.312 118.700 -0.498 0.000 2.461 64 N HA -0.125 4.650 4.740 0.057 0.000 0.188 64 N C 0.275 175.369 175.510 -0.694 0.000 1.134 64 N CA 0.560 53.263 53.050 -0.578 0.000 0.878 64 N CB -0.042 38.028 38.487 -0.695 0.000 0.972 64 N HN 0.388 nan 8.380 nan 0.000 0.456 65 Y N -0.132 119.917 120.300 -0.419 0.000 2.466 65 Y HA 0.336 4.920 4.550 0.057 0.000 0.272 65 Y C 0.374 175.892 175.900 -0.636 0.000 1.169 65 Y CA -0.343 57.389 58.100 -0.613 0.000 1.285 65 Y CB -0.086 37.816 38.460 -0.931 0.000 1.078 65 Y HN -0.139 nan 8.280 nan 0.000 0.523 66 F N -2.258 117.597 119.950 -0.159 0.000 2.461 66 F HA 0.376 4.939 4.527 0.060 0.000 0.337 66 F C 0.104 175.757 175.800 -0.244 0.000 1.079 66 F CA -1.707 56.212 58.000 -0.135 0.000 1.032 66 F CB 0.167 39.140 39.000 -0.045 0.000 1.327 66 F HN -0.291 nan 8.300 nan 0.000 0.491 67 Y N 1.437 121.694 120.300 -0.072 0.000 2.457 67 Y HA -0.023 4.562 4.550 0.059 0.000 0.341 67 Y C 1.606 177.322 175.900 -0.306 0.000 1.240 67 Y CA -0.196 57.706 58.100 -0.331 0.000 1.437 67 Y CB 0.271 38.180 38.460 -0.919 0.000 1.328 67 Y HN 0.562 nan 8.280 nan 0.000 0.588 68 D N 0.667 121.053 120.400 -0.023 0.000 2.133 68 D HA -0.326 4.348 4.640 0.057 0.000 0.195 68 D C 1.578 177.907 176.300 0.048 0.000 0.997 68 D CA 2.216 56.228 54.000 0.019 0.000 0.840 68 D CB -1.223 39.625 40.800 0.080 0.000 0.947 68 D HN 0.761 nan 8.370 nan 0.000 0.452 69 Y N -0.024 120.359 120.300 0.138 0.000 2.352 69 Y HA 0.027 4.612 4.550 0.058 0.000 0.292 69 Y C 2.228 178.182 175.900 0.090 0.000 1.136 69 Y CA 0.931 59.083 58.100 0.086 0.000 1.227 69 Y CB -1.004 37.482 38.460 0.042 0.000 0.991 69 Y HN -0.010 nan 8.280 nan 0.000 0.545 70 Q N 0.648 120.381 119.800 -0.111 0.000 2.123 70 Q HA -0.023 4.352 4.340 0.057 0.000 0.199 70 Q C 2.295 178.305 176.000 0.015 0.000 0.966 70 Q CA 1.624 57.431 55.803 0.007 0.000 0.845 70 Q CB -0.118 28.628 28.738 0.013 0.000 0.907 70 Q HN 0.591 nan 8.270 nan 0.000 0.439 71 I N 0.718 121.302 120.570 0.024 0.000 2.142 71 I HA -0.270 3.934 4.170 0.057 0.000 0.240 71 I C 2.422 178.581 176.117 0.071 0.000 1.078 71 I CA 1.228 62.556 61.300 0.047 0.000 1.343 71 I CB -0.184 37.826 38.000 0.017 0.000 1.046 71 I HN 0.184 nan 8.210 nan 0.000 0.405 72 E N 1.510 121.753 120.200 0.073 0.000 2.110 72 E HA -0.207 4.177 4.350 0.057 0.000 0.193 72 E C 2.010 178.648 176.600 0.063 0.000 0.988 72 E CA 1.705 58.151 56.400 0.076 0.000 0.804 72 E CB -0.134 29.620 29.700 0.090 0.000 0.745 72 E HN 0.438 nan 8.360 nan 0.000 0.458 73 A N 0.456 123.317 122.820 0.068 0.000 1.970 73 A HA -0.072 4.282 4.320 0.057 0.000 0.216 73 A C 1.346 178.930 177.584 0.001 0.000 1.170 73 A CA 0.417 52.481 52.037 0.046 0.000 0.645 73 A CB -0.561 18.484 19.000 0.075 0.000 0.816 73 A HN 0.265 nan 8.150 nan 0.000 0.447 74 N N 0.997 119.686 118.700 -0.019 0.000 2.412 74 N HA -0.032 4.742 4.740 0.057 0.000 0.258 74 N C 1.356 176.786 175.510 -0.133 0.000 1.236 74 N CA 0.773 53.763 53.050 -0.100 0.000 0.882 74 N CB 0.802 39.216 38.487 -0.122 0.000 1.066 74 N HN 0.401 nan 8.380 nan 0.000 0.465 75 S N 3.960 119.569 115.700 -0.153 0.000 2.469 75 S HA -0.068 4.437 4.470 0.057 0.000 0.238 75 S C 1.323 175.823 174.600 -0.167 0.000 0.998 75 S CA 0.762 58.886 58.200 -0.126 0.000 0.957 75 S CB 0.074 63.214 63.200 -0.101 0.000 0.764 75 S HN 0.643 nan 8.310 nan 0.000 0.514 76 R N 0.196 120.494 120.500 -0.335 0.000 2.312 76 R HA 0.241 4.615 4.340 0.057 0.000 0.205 76 R C 1.974 178.146 176.300 -0.215 0.000 0.904 76 R CA 0.558 56.433 56.100 -0.375 0.000 1.052 76 R CB -0.062 29.814 30.300 -0.706 0.000 1.014 76 R HN 0.432 nan 8.270 nan 0.000 0.503 77 E N 2.042 122.165 120.200 -0.128 0.000 2.031 77 E HA -0.157 4.228 4.350 0.057 0.000 0.193 77 E C 1.484 178.209 176.600 0.209 0.000 0.994 77 E CA 1.593 58.096 56.400 0.171 0.000 0.800 77 E CB 0.136 29.927 29.700 0.152 0.000 0.752 77 E HN 0.031 nan 8.360 nan 0.000 0.447 78 K N 0.089 120.549 120.400 0.101 0.000 2.063 78 K HA -0.171 4.184 4.320 0.057 0.000 0.208 78 K C 2.210 178.861 176.600 0.084 0.000 1.048 78 K CA 1.640 57.977 56.287 0.083 0.000 0.928 78 K CB -0.117 32.406 32.500 0.040 0.000 0.713 78 K HN 0.270 nan 8.250 nan 0.000 0.442 79 E N -0.460 119.789 120.200 0.083 0.000 2.152 79 E HA -0.191 4.193 4.350 0.057 0.000 0.192 79 E C 1.821 178.505 176.600 0.139 0.000 0.983 79 E CA 0.737 57.181 56.400 0.073 0.000 0.818 79 E CB -0.101 29.630 29.700 0.052 0.000 0.758 79 E HN 0.339 nan 8.360 nan 0.000 0.467 80 Y N 2.330 122.733 120.300 0.171 0.000 2.128 80 Y HA -0.245 4.340 4.550 0.058 0.000 0.284 80 Y C 1.947 177.985 175.900 0.230 0.000 1.154 80 Y CA 1.742 60.027 58.100 0.308 0.000 1.149 80 Y CB -0.021 38.657 38.460 0.364 0.000 0.976 80 Y HN -0.189 nan 8.280 nan 0.000 0.505 81 K N -0.147 120.242 120.400 -0.017 0.000 2.057 81 K HA -0.167 4.188 4.320 0.057 0.000 0.207 81 K C 1.987 178.504 176.600 -0.139 0.000 1.049 81 K CA 1.509 57.716 56.287 -0.134 0.000 0.931 81 K CB -0.140 32.390 32.500 0.049 0.000 0.714 81 K HN 0.353 nan 8.250 nan 0.000 0.440 82 E N 0.945 121.103 120.200 -0.071 0.000 2.051 82 E HA -0.187 4.197 4.350 0.057 0.000 0.192 82 E C 2.060 178.583 176.600 -0.128 0.000 0.991 82 E CA 0.898 57.251 56.400 -0.078 0.000 0.799 82 E CB -0.231 29.439 29.700 -0.050 0.000 0.748 82 E HN 0.129 nan 8.360 nan 0.000 0.449 83 L N 1.336 122.460 121.223 -0.164 0.000 2.093 83 L HA -0.097 4.277 4.340 0.057 0.000 0.208 83 L C 2.540 179.271 176.870 -0.231 0.000 1.085 83 L CA 1.523 56.193 54.840 -0.283 0.000 0.755 83 L CB -0.399 41.367 42.059 -0.487 0.000 0.904 83 L HN -0.018 nan 8.230 nan 0.000 0.435 84 R N -0.644 119.751 120.500 -0.174 0.000 2.083 84 R HA -0.198 4.177 4.340 0.057 0.000 0.237 84 R C 1.975 178.206 176.300 -0.115 0.000 1.137 84 R CA 1.878 57.892 56.100 -0.143 0.000 0.951 84 R CB -0.254 29.792 30.300 -0.424 0.000 0.851 84 R HN 0.409 nan 8.270 nan 0.000 0.434 85 N N 0.727 119.353 118.700 -0.124 0.000 2.120 85 N HA -0.146 4.628 4.740 0.057 0.000 0.188 85 N C 1.638 177.101 175.510 -0.078 0.000 1.024 85 N CA 1.611 54.611 53.050 -0.083 0.000 0.852 85 N CB -0.542 37.903 38.487 -0.070 0.000 1.003 85 N HN 0.372 nan 8.380 nan 0.000 0.424 86 A N 1.188 123.945 122.820 -0.105 0.000 1.883 86 A HA -0.112 4.242 4.320 0.057 0.000 0.217 86 A C 2.287 179.815 177.584 -0.094 0.000 1.186 86 A CA 1.167 53.139 52.037 -0.107 0.000 0.624 86 A CB -0.808 18.099 19.000 -0.155 0.000 0.822 86 A HN 0.260 nan 8.150 nan 0.000 0.444 87 I N 0.753 121.261 120.570 -0.103 0.000 2.361 87 I HA -0.223 3.982 4.170 0.057 0.000 0.251 87 I C 2.612 178.710 176.117 -0.032 0.000 1.133 87 I CA 1.474 62.734 61.300 -0.066 0.000 1.413 87 I CB -0.219 37.754 38.000 -0.046 0.000 1.073 87 I HN 0.491 nan 8.210 nan 0.000 0.424 88 S N 0.313 115.993 115.700 -0.033 0.000 2.555 88 S HA -0.046 4.459 4.470 0.057 0.000 0.230 88 S C 1.734 176.323 174.600 -0.018 0.000 0.978 88 S CA 0.444 58.632 58.200 -0.020 0.000 0.934 88 S CB -0.198 62.989 63.200 -0.023 0.000 0.766 88 S HN 0.288 nan 8.310 nan 0.000 0.533 89 K N 1.422 121.808 120.400 -0.024 0.000 2.432 89 K HA 0.183 4.537 4.320 0.057 0.000 0.196 89 K C 0.130 176.724 176.600 -0.010 0.000 1.038 89 K CA 0.291 56.567 56.287 -0.018 0.000 0.986 89 K CB -0.488 31.998 32.500 -0.024 0.000 0.782 89 K HN 0.533 nan 8.250 nan 0.000 0.485 90 N N 1.171 119.867 118.700 -0.007 0.000 2.609 90 N HA 0.091 4.866 4.740 0.057 0.000 0.268 90 N C -1.639 173.874 175.510 0.005 0.000 1.106 90 N CA -0.260 52.791 53.050 0.001 0.000 0.823 90 N CB 0.664 39.155 38.487 0.006 0.000 1.263 90 N HN -0.209 nan 8.380 nan 0.000 0.533 91 K N 3.136 123.538 120.400 0.003 0.000 2.185 91 K HA 0.437 4.791 4.320 0.057 0.000 0.269 91 K C 0.264 176.866 176.600 0.003 0.000 0.987 91 K CA -0.880 55.409 56.287 0.004 0.000 0.865 91 K CB 1.637 34.137 32.500 0.000 0.000 1.090 91 K HN 0.552 nan 8.250 nan 0.000 0.450 92 I N -0.931 119.640 120.570 0.002 0.000 2.692 92 I HA 0.041 4.245 4.170 0.057 0.000 0.284 92 I C 0.397 176.510 176.117 -0.006 0.000 1.159 92 I CA 0.040 61.340 61.300 0.000 0.000 1.423 92 I CB 0.740 38.739 38.000 -0.002 0.000 1.380 92 I HN 0.611 nan 8.210 nan 0.000 0.580 93 D N 3.464 123.862 120.400 -0.003 0.000 2.346 93 D HA 0.170 4.845 4.640 0.057 0.000 0.206 93 D C 0.513 176.807 176.300 -0.010 0.000 1.001 93 D CA 0.973 54.970 54.000 -0.005 0.000 0.871 93 D CB 0.343 41.143 40.800 0.000 0.000 0.943 93 D HN 0.747 nan 8.370 nan 0.000 0.518 94 K N 0.015 120.408 120.400 -0.013 0.000 2.509 94 K HA 0.654 5.008 4.320 0.057 0.000 0.266 94 K C -2.969 173.606 176.600 -0.042 0.000 0.987 94 K CA -1.616 54.658 56.287 -0.021 0.000 0.868 94 K CB 0.225 32.721 32.500 -0.007 0.000 1.421 94 K HN -0.202 nan 8.250 nan 0.000 0.444 95 P HA 0.268 nan 4.420 nan 0.000 0.267 95 P C -0.577 176.643 177.300 -0.134 0.000 1.200 95 P CA -0.153 62.865 63.100 -0.137 0.000 0.772 95 P CB 0.430 32.017 31.700 -0.188 0.000 0.855 96 M N 2.730 122.221 119.600 -0.183 0.000 2.326 96 M HA 0.359 4.874 4.480 0.057 0.000 0.292 96 M C -1.544 174.644 176.300 -0.188 0.000 1.081 96 M CA -0.762 54.479 55.300 -0.099 0.000 0.919 96 M CB 1.343 33.938 32.600 -0.008 0.000 1.634 96 M HN 0.196 nan 8.290 nan 0.000 0.451 97 Y N 3.502 123.773 120.300 -0.048 0.000 2.335 97 Y HA 0.501 5.085 4.550 0.057 0.000 0.331 97 Y C 0.225 176.111 175.900 -0.024 0.000 1.094 97 Y CA -0.283 57.746 58.100 -0.119 0.000 1.253 97 Y CB 0.967 39.325 38.460 -0.169 0.000 1.203 97 Y HN 0.456 nan 8.280 nan 0.000 0.508 98 V N 0.590 120.550 119.914 0.076 0.000 3.001 98 V HA 0.644 4.798 4.120 0.057 0.000 0.314 98 V C -1.597 174.526 176.094 0.050 0.000 1.099 98 V CA -1.459 60.931 62.300 0.150 0.000 0.989 98 V CB 1.953 33.896 31.823 0.201 0.000 1.040 98 V HN 0.581 nan 8.190 nan 0.000 0.434 99 Y N 2.890 123.314 120.300 0.206 0.000 2.409 99 Y HA 0.853 5.438 4.550 0.058 0.000 0.343 99 Y C -0.387 175.606 175.900 0.154 0.000 0.973 99 Y CA -0.519 57.618 58.100 0.061 0.000 1.064 99 Y CB 2.148 40.575 38.460 -0.057 0.000 1.207 99 Y HN 0.920 nan 8.280 nan 0.000 0.452 100 Y N -0.554 119.804 120.300 0.097 0.000 2.592 100 Y HA 0.666 5.250 4.550 0.056 0.000 0.334 100 Y C -2.023 173.858 175.900 -0.031 0.000 1.136 100 Y CA -2.390 55.767 58.100 0.094 0.000 1.042 100 Y CB 0.719 39.277 38.460 0.163 0.000 1.325 100 Y HN 0.385 nan 8.280 nan 0.000 0.457 101 F N 1.867 121.985 119.950 0.280 0.000 2.375 101 F HA 0.592 5.153 4.527 0.057 0.000 0.333 101 F C 0.275 176.246 175.800 0.285 0.000 1.104 101 F CA 0.084 58.201 58.000 0.194 0.000 1.149 101 F CB 1.529 40.618 39.000 0.149 0.000 1.190 101 F HN 0.615 nan 8.300 nan 0.000 0.533 102 E N 0.680 121.113 120.200 0.389 0.000 2.356 102 E HA 0.319 4.703 4.350 0.057 0.000 0.275 102 E C -1.086 175.667 176.600 0.255 0.000 0.904 102 E CA -0.687 55.908 56.400 0.324 0.000 0.757 102 E CB 1.963 31.872 29.700 0.349 0.000 1.232 102 E HN 0.381 nan 8.360 nan 0.000 0.442 103 S N 3.518 119.324 115.700 0.175 0.000 2.565 103 S HA 0.272 4.776 4.470 0.057 0.000 0.276 103 S C -1.731 172.971 174.600 0.169 0.000 1.326 103 S CA -1.122 57.167 58.200 0.148 0.000 1.045 103 S CB 0.650 63.910 63.200 0.101 0.000 0.918 103 S HN 0.409 nan 8.310 nan 0.000 0.505 104 P HA -0.127 nan 4.420 nan 0.000 0.217 104 P C 1.184 178.702 177.300 0.363 0.000 1.148 104 P CA 0.996 64.328 63.100 0.387 0.000 0.828 104 P CB 0.061 32.024 31.700 0.439 0.000 0.783 105 E N 0.092 120.417 120.200 0.209 0.000 2.209 105 E HA -0.265 4.119 4.350 0.057 0.000 0.196 105 E C 1.881 178.483 176.600 0.003 0.000 0.993 105 E CA 1.061 57.535 56.400 0.122 0.000 0.819 105 E CB -0.170 29.577 29.700 0.077 0.000 0.745 105 E HN -0.074 nan 8.360 nan 0.000 0.477 106 K N -0.096 120.215 120.400 -0.149 0.000 2.211 106 K HA -0.144 4.210 4.320 0.057 0.000 0.204 106 K C 0.464 176.602 176.600 -0.770 0.000 1.047 106 K CA 1.178 57.172 56.287 -0.488 0.000 0.935 106 K CB -0.135 31.927 32.500 -0.731 0.000 0.728 106 K HN 0.120 nan 8.250 nan 0.000 0.452 107 F N -0.515 119.372 119.950 -0.105 0.000 2.855 107 F HA 0.441 5.000 4.527 0.053 0.000 0.317 107 F C 0.572 176.379 175.800 0.011 0.000 1.169 107 F CA -0.237 57.527 58.000 -0.394 0.000 1.299 107 F CB 0.080 38.656 39.000 -0.707 0.000 0.962 107 F HN 0.031 nan 8.300 nan 0.000 0.506 108 A N -0.109 122.836 122.820 0.209 0.000 2.860 108 A HA -0.329 4.026 4.320 0.057 0.000 0.267 108 A C 0.146 177.890 177.584 0.268 0.000 1.421 108 A CA 0.523 52.698 52.037 0.230 0.000 0.831 108 A CB -2.633 16.527 19.000 0.267 0.000 1.041 108 A HN 0.395 nan 8.150 nan 0.000 0.623 109 F N 1.489 121.540 119.950 0.169 0.000 2.309 109 F HA 0.460 5.020 4.527 0.055 0.000 0.366 109 F C 0.445 176.337 175.800 0.153 0.000 1.104 109 F CA -0.995 57.122 58.000 0.194 0.000 1.179 109 F CB 0.352 39.570 39.000 0.362 0.000 1.437 109 F HN 0.210 nan 8.300 nan 0.000 0.528 110 N N 6.025 124.665 118.700 -0.099 0.000 2.843 110 N HA 0.062 4.836 4.740 0.057 0.000 0.284 110 N C -0.671 174.761 175.510 -0.129 0.000 1.274 110 N CA 0.037 53.055 53.050 -0.054 0.000 1.045 110 N CB 0.011 38.485 38.487 -0.020 0.000 1.370 110 N HN 0.646 nan 8.380 nan 0.000 0.525 111 K N -2.796 117.493 120.400 -0.185 0.000 2.578 111 K HA 0.372 4.726 4.320 0.057 0.000 0.287 111 K C -0.489 176.153 176.600 0.069 0.000 1.010 111 K CA -0.964 55.248 56.287 -0.127 0.000 0.889 111 K CB 1.153 33.494 32.500 -0.266 0.000 1.514 111 K HN -0.161 nan 8.250 nan 0.000 0.424 112 V N -0.455 119.523 119.914 0.107 0.000 2.775 112 V HA 0.225 4.380 4.120 0.057 0.000 0.299 112 V C 1.272 177.534 176.094 0.280 0.000 1.062 112 V CA -0.295 62.108 62.300 0.172 0.000 1.063 112 V CB 0.468 32.349 31.823 0.095 0.000 0.994 112 V HN 0.848 nan 8.190 nan 0.000 0.483 113 I N 2.578 123.282 120.570 0.223 0.000 2.333 113 I HA 0.080 4.285 4.170 0.057 0.000 0.246 113 I C 1.337 177.502 176.117 0.081 0.000 1.106 113 I CA 1.166 62.544 61.300 0.131 0.000 1.411 113 I CB -0.047 37.906 38.000 -0.080 0.000 1.082 113 I HN 0.940 nan 8.210 nan 0.000 0.420 114 R N -0.709 119.821 120.500 0.051 0.000 2.716 114 R HA 0.377 4.751 4.340 0.057 0.000 0.271 114 R C -0.465 175.849 176.300 0.022 0.000 1.028 114 R CA -0.770 55.349 56.100 0.030 0.000 0.883 114 R CB 0.527 30.826 30.300 -0.002 0.000 1.250 114 R HN -0.093 nan 8.270 nan 0.000 0.465 115 T N -1.375 113.189 114.554 0.016 0.000 2.813 115 T HA 0.131 4.515 4.350 0.057 0.000 0.297 115 T C 0.661 175.355 174.700 -0.010 0.000 1.036 115 T CA -0.584 61.522 62.100 0.010 0.000 1.044 115 T CB 0.820 69.694 68.868 0.010 0.000 0.993 115 T HN 0.616 nan 8.240 nan 0.000 0.535 116 E N 1.193 121.389 120.200 -0.007 0.000 2.274 116 E HA -0.082 4.303 4.350 0.057 0.000 0.194 116 E C 1.756 178.340 176.600 -0.027 0.000 0.996 116 E CA 0.883 57.272 56.400 -0.020 0.000 0.840 116 E CB -0.222 29.473 29.700 -0.008 0.000 0.772 116 E HN 0.852 nan 8.360 nan 0.000 0.491 117 N N 0.057 118.746 118.700 -0.019 0.000 2.373 117 N HA -0.080 4.694 4.740 0.057 0.000 0.181 117 N C 0.589 176.084 175.510 -0.024 0.000 1.082 117 N CA 0.094 53.133 53.050 -0.019 0.000 0.885 117 N CB -0.135 38.345 38.487 -0.011 0.000 0.977 117 N HN 0.017 nan 8.380 nan 0.000 0.462 118 Q N 0.038 119.822 119.800 -0.026 0.000 2.373 118 Q HA 0.234 4.609 4.340 0.057 0.000 0.255 118 Q C 0.247 176.217 176.000 -0.050 0.000 0.980 118 Q CA -0.208 55.580 55.803 -0.025 0.000 0.882 118 Q CB 0.751 29.482 28.738 -0.011 0.000 1.249 118 Q HN 0.288 nan 8.270 nan 0.000 0.438 119 N N 0.754 119.428 118.700 -0.043 0.000 2.439 119 N HA -0.028 4.747 4.740 0.057 0.000 0.176 119 N C 0.036 175.526 175.510 -0.035 0.000 1.029 119 N CA 0.603 53.608 53.050 -0.074 0.000 0.886 119 N CB 0.318 38.757 38.487 -0.081 0.000 1.057 119 N HN 0.686 nan 8.380 nan 0.000 0.437 120 E N 1.212 121.441 120.200 0.048 0.000 2.266 120 E HA 0.561 4.945 4.350 0.057 0.000 0.277 120 E C -0.394 176.284 176.600 0.130 0.000 1.018 120 E CA -0.393 56.135 56.400 0.213 0.000 0.840 120 E CB 0.904 30.692 29.700 0.148 0.000 1.082 120 E HN 0.134 nan 8.360 nan 0.000 0.395 121 I N 2.307 122.938 120.570 0.101 0.000 2.362 121 I HA 0.266 4.470 4.170 0.057 0.000 0.289 121 I C 0.788 176.868 176.117 -0.061 0.000 0.994 121 I CA -0.845 60.445 61.300 -0.017 0.000 1.158 121 I CB 1.891 39.858 38.000 -0.054 0.000 1.315 121 I HN 0.659 nan 8.210 nan 0.000 0.451 122 S N 6.014 121.716 115.700 0.003 0.000 2.579 122 S HA 0.225 4.730 4.470 0.057 0.000 0.275 122 S C 1.020 175.631 174.600 0.018 0.000 1.345 122 S CA -0.461 57.744 58.200 0.008 0.000 1.031 122 S CB 0.951 64.175 63.200 0.040 0.000 0.892 122 S HN 0.606 nan 8.310 nan 0.000 0.529 123 L N 1.168 122.391 121.223 0.000 0.000 2.141 123 L HA -0.054 4.320 4.340 0.057 0.000 0.209 123 L C 2.859 179.802 176.870 0.121 0.000 1.094 123 L CA 1.322 56.179 54.840 0.028 0.000 0.763 123 L CB -0.582 41.462 42.059 -0.024 0.000 0.908 123 L HN 0.804 nan 8.230 nan 0.000 0.437 124 E N 0.094 120.351 120.200 0.094 0.000 2.058 124 E HA -0.286 4.099 4.350 0.057 0.000 0.194 124 E C 2.088 178.777 176.600 0.149 0.000 0.997 124 E CA 1.273 57.739 56.400 0.110 0.000 0.801 124 E CB 0.027 29.779 29.700 0.086 0.000 0.746 124 E HN 0.171 nan 8.360 nan 0.000 0.450 125 K N 0.639 121.132 120.400 0.154 0.000 2.057 125 K HA -0.151 4.203 4.320 0.057 0.000 0.207 125 K C 1.741 178.429 176.600 0.146 0.000 1.049 125 K CA 0.962 57.359 56.287 0.183 0.000 0.931 125 K CB -0.489 32.105 32.500 0.157 0.000 0.714 125 K HN 0.058 nan 8.250 nan 0.000 0.440 126 F N 1.452 121.399 119.950 -0.005 0.000 2.095 126 F HA -0.261 4.302 4.527 0.060 0.000 0.298 126 F C 1.622 177.446 175.800 0.039 0.000 1.104 126 F CA 1.813 59.803 58.000 -0.017 0.000 1.232 126 F CB -0.276 38.696 39.000 -0.047 0.000 0.987 126 F HN 0.150 nan 8.300 nan 0.000 0.475 127 N N 0.387 119.211 118.700 0.206 0.000 2.188 127 N HA -0.192 4.582 4.740 0.057 0.000 0.184 127 N C 1.899 177.439 175.510 0.049 0.000 1.018 127 N CA 1.381 54.496 53.050 0.108 0.000 0.858 127 N CB -0.596 37.980 38.487 0.148 0.000 0.989 127 N HN 0.543 nan 8.380 nan 0.000 0.426 128 E N -0.142 120.124 120.200 0.110 0.000 2.072 128 E HA -0.147 4.237 4.350 0.057 0.000 0.191 128 E C 1.667 178.355 176.600 0.146 0.000 0.985 128 E CA 0.564 57.071 56.400 0.178 0.000 0.801 128 E CB -0.091 29.801 29.700 0.321 0.000 0.750 128 E HN 0.235 nan 8.360 nan 0.000 0.452 129 F N 1.882 121.695 119.950 -0.229 0.000 2.134 129 F HA -0.164 4.400 4.527 0.062 0.000 0.299 129 F C 2.285 177.903 175.800 -0.303 0.000 1.097 129 F CA 1.817 59.513 58.000 -0.507 0.000 1.264 129 F CB -0.176 38.345 39.000 -0.798 0.000 1.001 129 F HN -0.091 nan 8.300 nan 0.000 0.479 130 K N 0.987 121.220 120.400 -0.279 0.000 2.032 130 K HA -0.269 4.085 4.320 0.057 0.000 0.209 130 K C 2.100 178.578 176.600 -0.203 0.000 1.048 130 K CA 2.194 58.305 56.287 -0.294 0.000 0.927 130 K CB -0.719 31.627 32.500 -0.256 0.000 0.712 130 K HN 0.475 nan 8.250 nan 0.000 0.441 131 E N -0.905 119.231 120.200 -0.107 0.000 2.110 131 E HA -0.158 4.227 4.350 0.057 0.000 0.193 131 E C 1.417 177.991 176.600 -0.042 0.000 0.988 131 E CA 1.712 58.084 56.400 -0.045 0.000 0.804 131 E CB -0.053 29.654 29.700 0.011 0.000 0.745 131 E HN 0.443 nan 8.360 nan 0.000 0.458 132 T N 0.963 115.484 114.554 -0.056 0.000 2.746 132 T HA -0.152 4.233 4.350 0.057 0.000 0.267 132 T C 1.844 176.520 174.700 -0.039 0.000 1.039 132 T CA 1.635 63.732 62.100 -0.005 0.000 1.142 132 T CB -0.206 68.719 68.868 0.095 0.000 0.866 132 T HN 0.375 nan 8.240 nan 0.000 0.444 133 I N 0.462 120.899 120.570 -0.223 0.000 3.228 133 I HA 0.191 4.396 4.170 0.057 0.000 0.279 133 I C 0.910 177.017 176.117 -0.017 0.000 1.221 133 I CA -0.350 60.881 61.300 -0.115 0.000 1.458 133 I CB -0.858 36.828 38.000 -0.523 0.000 1.105 133 I HN 0.174 nan 8.210 nan 0.000 0.445 134 Q N 2.140 121.890 119.800 -0.083 0.000 2.395 134 Q HA 0.078 4.452 4.340 0.057 0.000 0.271 134 Q C -0.254 175.720 176.000 -0.043 0.000 1.026 134 Q CA 0.026 55.792 55.803 -0.061 0.000 0.900 134 Q CB -0.032 28.667 28.738 -0.065 0.000 1.266 134 Q HN 0.401 nan 8.270 nan 0.000 0.430 135 N N 0.703 119.375 118.700 -0.046 0.000 2.725 135 N HA -0.169 4.605 4.740 0.057 0.000 0.249 135 N C -1.436 174.019 175.510 -0.092 0.000 1.103 135 N CA 1.354 54.370 53.050 -0.056 0.000 0.707 135 N CB -1.020 37.440 38.487 -0.045 0.000 1.043 135 N HN 0.676 nan 8.380 nan 0.000 0.553 136 K N 0.095 120.417 120.400 -0.130 0.000 2.426 136 K HA 0.588 4.943 4.320 0.057 0.000 0.251 136 K C -0.212 176.161 176.600 -0.378 0.000 0.941 136 K CA -0.612 55.488 56.287 -0.311 0.000 0.808 136 K CB 2.011 34.210 32.500 -0.501 0.000 1.265 136 K HN -0.052 nan 8.250 nan 0.000 0.432 137 L N 2.887 123.868 121.223 -0.404 0.000 2.309 137 L HA 0.540 4.914 4.340 0.057 0.000 0.282 137 L C -1.029 175.595 176.870 -0.410 0.000 1.036 137 L CA -0.753 53.936 54.840 -0.250 0.000 0.806 137 L CB 0.643 42.640 42.059 -0.103 0.000 1.220 137 L HN 0.460 nan 8.230 nan 0.000 0.429 138 F N 1.469 121.499 119.950 0.134 0.000 2.477 138 F HA 0.387 4.952 4.527 0.062 0.000 0.335 138 F C 0.134 176.023 175.800 0.148 0.000 1.130 138 F CA -0.963 57.141 58.000 0.173 0.000 0.948 138 F CB 1.411 40.609 39.000 0.330 0.000 1.154 138 F HN 0.259 nan 8.300 nan 0.000 0.439 139 K N 3.793 124.332 120.400 0.233 0.000 2.416 139 K HA 0.177 4.532 4.320 0.057 0.000 0.283 139 K C -0.382 176.287 176.600 0.115 0.000 1.037 139 K CA -0.279 56.089 56.287 0.134 0.000 0.995 139 K CB 0.440 32.976 32.500 0.060 0.000 0.938 139 K HN 0.442 nan 8.250 nan 0.000 0.475 140 Q N 2.807 122.633 119.800 0.043 0.000 2.333 140 Q HA 0.367 4.741 4.340 0.057 0.000 0.267 140 Q C -0.898 174.960 176.000 -0.237 0.000 1.012 140 Q CA -0.350 55.415 55.803 -0.063 0.000 0.824 140 Q CB 2.303 31.033 28.738 -0.013 0.000 1.290 140 Q HN 0.579 nan 8.270 nan 0.000 0.449 141 D N 0.303 120.590 120.400 -0.187 0.000 2.661 141 D HA 0.628 5.303 4.640 0.057 0.000 0.228 141 D C -0.067 176.114 176.300 -0.199 0.000 1.210 141 D CA -0.199 53.674 54.000 -0.211 0.000 0.826 141 D CB 2.515 43.225 40.800 -0.150 0.000 1.542 141 D HN 0.649 nan 8.370 nan 0.000 0.447 142 G N 0.244 108.894 108.800 -0.250 0.000 2.712 142 G HA2 -0.131 3.864 3.960 0.057 0.000 0.683 142 G HA3 -0.131 3.864 3.960 0.057 0.000 0.683 142 G C -0.805 173.974 174.900 -0.201 0.000 1.320 142 G CA -1.081 43.846 45.100 -0.289 0.000 0.847 142 G HN 0.244 nan 8.290 nan 0.000 0.553 143 F N 0.663 120.632 119.950 0.032 0.000 2.518 143 F HA 0.611 5.173 4.527 0.059 0.000 0.359 143 F C 0.998 176.812 175.800 0.024 0.000 1.118 143 F CA 0.471 58.481 58.000 0.017 0.000 1.287 143 F CB 1.333 40.367 39.000 0.055 0.000 1.132 143 F HN 0.626 nan 8.300 nan 0.000 0.587 144 K N 2.049 122.571 120.400 0.202 0.000 2.535 144 K HA 0.244 4.598 4.320 0.057 0.000 0.251 144 K C -1.680 174.997 176.600 0.127 0.000 0.942 144 K CA -0.729 55.616 56.287 0.096 0.000 0.798 144 K CB 1.322 33.752 32.500 -0.115 0.000 1.267 144 K HN 0.512 nan 8.250 nan 0.000 0.434 145 D N 4.515 125.027 120.400 0.186 0.000 2.308 145 D HA 0.249 4.923 4.640 0.057 0.000 0.251 145 D C 0.056 176.464 176.300 0.179 0.000 1.127 145 D CA 0.043 54.176 54.000 0.221 0.000 0.876 145 D CB 0.894 41.858 40.800 0.274 0.000 1.176 145 D HN 0.447 nan 8.370 nan 0.000 0.446 146 I N -1.520 119.162 120.570 0.187 0.000 3.108 146 I HA 0.550 4.754 4.170 0.057 0.000 0.312 146 I C -0.377 175.867 176.117 0.211 0.000 1.095 146 I CA -0.898 60.544 61.300 0.238 0.000 1.000 146 I CB 2.042 40.191 38.000 0.249 0.000 1.229 146 I HN 0.094 nan 8.210 nan 0.000 0.454 147 S N 1.779 117.629 115.700 0.251 0.000 2.568 147 S HA 0.640 5.144 4.470 0.057 0.000 0.302 147 S C 0.355 175.117 174.600 0.271 0.000 1.082 147 S CA -0.811 57.509 58.200 0.201 0.000 1.009 147 S CB 1.199 64.487 63.200 0.148 0.000 1.069 147 S HN 0.737 nan 8.310 nan 0.000 0.500 148 L N 2.477 123.822 121.223 0.204 0.000 2.567 148 L HA 0.305 4.679 4.340 0.057 0.000 0.225 148 L C 0.469 177.499 176.870 0.268 0.000 1.119 148 L CA 0.162 55.150 54.840 0.246 0.000 0.871 148 L CB -0.730 41.422 42.059 0.155 0.000 1.036 148 L HN 0.788 nan 8.230 nan 0.000 0.459 149 Y N 0.424 120.788 120.300 0.106 0.000 2.485 149 Y HA 0.479 5.064 4.550 0.057 0.000 0.345 149 Y C -0.008 175.500 175.900 -0.654 0.000 0.998 149 Y CA -1.624 56.397 58.100 -0.132 0.000 1.059 149 Y CB 0.699 39.102 38.460 -0.095 0.000 1.234 149 Y HN 0.052 nan 8.280 nan 0.000 0.461 150 E N 5.120 124.676 120.200 -1.074 0.000 2.417 150 E HA 0.203 4.587 4.350 0.057 0.000 0.261 150 E C -2.268 173.986 176.600 -0.578 0.000 1.000 150 E CA -1.431 54.178 56.400 -1.319 0.000 0.919 150 E CB 0.625 29.820 29.700 -0.842 0.000 0.955 150 E HN 0.554 nan 8.360 nan 0.000 0.455 151 P HA 0.057 nan 4.420 nan 0.000 0.266 151 P C -0.307 176.908 177.300 -0.143 0.000 1.195 151 P CA -0.092 62.915 63.100 -0.155 0.000 0.768 151 P CB 1.273 33.014 31.700 0.069 0.000 0.838 152 G N 1.448 110.190 108.800 -0.096 0.000 3.217 152 G HA2 0.233 4.228 3.960 0.057 0.000 0.213 152 G HA3 0.233 4.228 3.960 0.057 0.000 0.213 152 G C 0.709 175.581 174.900 -0.048 0.000 1.294 152 G CA -0.498 44.555 45.100 -0.078 0.000 0.987 152 G HN 0.422 nan 8.290 nan 0.000 0.584 153 K N -0.873 119.507 120.400 -0.033 0.000 2.044 153 K HA -0.065 4.289 4.320 0.057 0.000 0.210 153 K C 1.743 178.331 176.600 -0.020 0.000 1.049 153 K CA 1.487 57.763 56.287 -0.017 0.000 0.927 153 K CB -0.569 31.922 32.500 -0.014 0.000 0.713 153 K HN 0.398 nan 8.250 nan 0.000 0.443 154 G N 1.222 110.007 108.800 -0.024 0.000 3.639 154 G HA2 0.072 4.066 3.960 0.057 0.000 0.279 154 G HA3 0.072 4.066 3.960 0.057 0.000 0.279 154 G C -0.995 173.892 174.900 -0.022 0.000 1.312 154 G CA -0.308 44.780 45.100 -0.021 0.000 1.355 154 G HN 0.204 nan 8.290 nan 0.000 0.595 155 D N -0.285 120.099 120.400 -0.026 0.000 2.671 155 D HA 0.486 5.160 4.640 0.057 0.000 0.232 155 D C 0.008 176.281 176.300 -0.046 0.000 1.114 155 D CA -0.349 53.638 54.000 -0.021 0.000 0.858 155 D CB 1.416 42.214 40.800 -0.004 0.000 1.544 155 D HN 0.230 nan 8.370 nan 0.000 0.471 156 E N 0.983 121.157 120.200 -0.044 0.000 2.265 156 E HA 0.202 4.586 4.350 0.057 0.000 0.272 156 E C -0.308 176.144 176.600 -0.247 0.000 1.067 156 E CA -0.214 56.129 56.400 -0.094 0.000 0.900 156 E CB -0.053 29.619 29.700 -0.047 0.000 1.017 156 E HN 0.246 nan 8.360 nan 0.000 0.431 157 K N 4.125 124.295 120.400 -0.383 0.000 2.606 157 K HA 0.230 4.584 4.320 0.057 0.000 0.196 157 K C -1.963 174.280 176.600 -0.594 0.000 1.048 157 K CA -1.443 54.287 56.287 -0.927 0.000 1.017 157 K CB 1.952 34.063 32.500 -0.649 0.000 1.413 157 K HN 0.400 nan 8.250 nan 0.000 0.568 158 P HA -0.094 nan 4.420 nan 0.000 0.236 158 P C 0.173 177.440 177.300 -0.055 0.000 1.177 158 P CA 0.796 63.796 63.100 -0.167 0.000 0.773 158 P CB 0.304 31.959 31.700 -0.075 0.000 0.878 159 T N -4.282 110.257 114.554 -0.024 0.000 2.865 159 T HA 0.513 4.898 4.350 0.057 0.000 0.294 159 T C -2.831 172.060 174.700 0.317 0.000 1.119 159 T CA -1.916 60.280 62.100 0.160 0.000 1.007 159 T CB 2.112 71.122 68.868 0.237 0.000 1.225 159 T HN -0.354 nan 8.240 nan 0.000 0.515 160 P HA 0.303 nan 4.420 nan 0.000 0.253 160 P C -0.394 177.082 177.300 0.292 0.000 1.260 160 P CA -0.140 63.086 63.100 0.209 0.000 0.800 160 P CB -0.056 31.636 31.700 -0.014 0.000 1.162 161 L N 0.552 121.962 121.223 0.311 0.000 2.316 161 L HA 0.524 4.899 4.340 0.057 0.000 0.280 161 L C -1.151 175.788 176.870 0.115 0.000 1.006 161 L CA -1.166 53.756 54.840 0.135 0.000 0.836 161 L CB 1.171 43.245 42.059 0.024 0.000 1.221 161 L HN -0.240 nan 8.230 nan 0.000 0.418 162 L N 6.169 127.331 121.223 -0.101 0.000 2.280 162 L HA 0.601 4.975 4.340 0.057 0.000 0.287 162 L C -0.781 175.902 176.870 -0.312 0.000 1.023 162 L CA -0.307 54.242 54.840 -0.485 0.000 0.819 162 L CB 1.224 42.910 42.059 -0.622 0.000 1.212 162 L HN 0.540 nan 8.230 nan 0.000 0.420 163 M N 4.857 124.195 119.600 -0.436 0.000 2.185 163 M HA 0.237 4.751 4.480 0.057 0.000 0.357 163 M C -0.335 175.759 176.300 -0.343 0.000 1.260 163 M CA 0.251 55.279 55.300 -0.452 0.000 1.124 163 M CB 0.299 32.355 32.600 -0.905 0.000 1.600 163 M HN 0.630 nan 8.290 nan 0.000 0.467 164 H N 3.738 122.604 119.070 -0.340 0.000 2.736 164 H HA 0.475 5.065 4.556 0.057 0.000 0.271 164 H C -1.740 173.467 175.328 -0.202 0.000 1.184 164 H CA -0.712 55.099 56.048 -0.396 0.000 1.378 164 H CB 0.937 30.477 29.762 -0.369 0.000 1.428 164 H HN 0.534 nan 8.280 nan 0.000 0.500 165 L N 4.752 125.875 121.223 -0.166 0.000 2.307 165 L HA 0.315 4.690 4.340 0.057 0.000 0.284 165 L C -0.464 176.273 176.870 -0.222 0.000 1.023 165 L CA -0.539 54.225 54.840 -0.127 0.000 0.810 165 L CB 1.410 43.495 42.059 0.043 0.000 1.231 165 L HN 0.447 nan 8.230 nan 0.000 0.423 166 K N 5.689 125.879 120.400 -0.351 0.000 2.273 166 K HA 0.369 4.724 4.320 0.057 0.000 0.287 166 K C -1.124 175.233 176.600 -0.405 0.000 1.089 166 K CA -0.343 55.570 56.287 -0.623 0.000 0.909 166 K CB 0.217 32.271 32.500 -0.743 0.000 1.123 166 K HN 0.704 nan 8.250 nan 0.000 0.473 167 L N 7.539 128.563 121.223 -0.333 0.000 2.305 167 L HA 0.352 4.726 4.340 0.057 0.000 0.281 167 L C -1.807 174.925 176.870 -0.230 0.000 1.085 167 L CA -2.119 52.572 54.840 -0.248 0.000 0.813 167 L CB 1.008 42.991 42.059 -0.127 0.000 1.157 167 L HN 0.581 nan 8.230 nan 0.000 0.436 168 P HA 0.065 nan 4.420 nan 0.000 0.274 168 P C -0.646 176.593 177.300 -0.102 0.000 1.237 168 P CA -0.698 62.309 63.100 -0.154 0.000 0.793 168 P CB 0.657 32.273 31.700 -0.141 0.000 0.977 169 R N 1.839 122.290 120.500 -0.081 0.000 2.619 169 R HA -0.160 4.214 4.340 0.057 0.000 0.268 169 R C 0.444 176.722 176.300 -0.038 0.000 0.990 169 R CA 0.728 56.797 56.100 -0.052 0.000 1.092 169 R CB -0.711 29.564 30.300 -0.041 0.000 0.935 169 R HN 0.544 nan 8.270 nan 0.000 0.415 170 N N 0.544 119.229 118.700 -0.024 0.000 2.878 170 N HA -0.148 4.626 4.740 0.057 0.000 0.247 170 N C -1.334 174.172 175.510 -0.006 0.000 1.021 170 N CA 1.611 54.653 53.050 -0.013 0.000 0.873 170 N CB -0.927 37.552 38.487 -0.013 0.000 1.128 170 N HN 0.659 nan 8.380 nan 0.000 0.571 171 T N 0.322 114.871 114.554 -0.008 0.000 2.870 171 T HA 0.444 4.829 4.350 0.057 0.000 0.300 171 T C 1.042 175.755 174.700 0.021 0.000 0.989 171 T CA 0.255 62.363 62.100 0.013 0.000 1.139 171 T CB 0.925 69.796 68.868 0.006 0.000 0.920 171 T HN 0.390 nan 8.240 nan 0.000 0.537 172 G N 3.014 111.832 108.800 0.030 0.000 2.378 172 G HA2 0.481 4.475 3.960 0.057 0.000 0.255 172 G HA3 0.481 4.475 3.960 0.057 0.000 0.255 172 G C -0.591 174.329 174.900 0.034 0.000 1.270 172 G CA -0.364 44.750 45.100 0.024 0.000 0.876 172 G HN 0.684 nan 8.290 nan 0.000 0.521 173 M N 2.536 122.152 119.600 0.027 0.000 2.238 173 M HA 0.351 4.866 4.480 0.057 0.000 0.278 173 M C -1.696 174.623 176.300 0.033 0.000 1.040 173 M CA -0.853 54.470 55.300 0.039 0.000 0.969 173 M CB 2.201 34.829 32.600 0.046 0.000 1.694 173 M HN 0.404 nan 8.290 nan 0.000 0.472 174 L N 8.256 129.502 121.223 0.038 0.000 2.356 174 L HA 0.638 5.013 4.340 0.057 0.000 0.264 174 L C -2.433 174.516 176.870 0.132 0.000 1.029 174 L CA -1.696 53.170 54.840 0.043 0.000 0.897 174 L CB 1.002 43.041 42.059 -0.033 0.000 1.256 174 L HN 0.328 nan 8.230 nan 0.000 0.444 175 P HA 0.219 nan 4.420 nan 0.000 0.271 175 P C -1.649 175.759 177.300 0.180 0.000 1.216 175 P CA 0.246 63.412 63.100 0.109 0.000 0.771 175 P CB 0.475 32.206 31.700 0.052 0.000 0.864 176 Y N -1.070 119.237 120.300 0.012 0.000 2.597 176 Y HA 0.678 5.262 4.550 0.057 0.000 0.340 176 Y C -0.657 175.260 175.900 0.028 0.000 1.097 176 Y CA -1.193 56.915 58.100 0.013 0.000 1.037 176 Y CB 0.859 39.323 38.460 0.007 0.000 1.305 176 Y HN 0.415 nan 8.280 nan 0.000 0.463 177 T N -0.532 114.071 114.554 0.081 0.000 2.867 177 T HA 0.396 4.780 4.350 0.057 0.000 0.282 177 T C -0.466 174.293 174.700 0.098 0.000 1.000 177 T CA -0.406 61.694 62.100 -0.000 0.000 1.042 177 T CB 1.785 70.667 68.868 0.023 0.000 0.973 177 T HN 0.845 nan 8.240 nan 0.000 0.465 178 N N 1.191 119.907 118.700 0.027 0.000 2.486 178 N HA 0.266 5.040 4.740 0.057 0.000 0.242 178 N C 0.501 176.035 175.510 0.040 0.000 1.083 178 N CA 1.212 54.314 53.050 0.086 0.000 0.844 178 N CB 0.891 39.449 38.487 0.118 0.000 1.527 178 N HN 1.084 nan 8.380 nan 0.000 0.462 183 S N 1.896 117.310 115.700 -0.476 0.000 2.720 183 S HA 0.909 5.413 4.470 0.057 0.000 0.287 183 S C -0.916 173.513 174.600 -0.285 0.000 1.168 183 S CA -0.251 57.726 58.200 -0.372 0.000 0.832 183 S CB 2.537 65.521 63.200 -0.361 0.000 1.166 183 S HN 0.838 nan 8.310 nan 0.000 0.493 184 T N 2.154 116.705 114.554 -0.004 0.000 2.881 184 T HA 0.560 4.944 4.350 0.057 0.000 0.290 184 T C -1.456 173.376 174.700 0.219 0.000 1.000 184 T CA -0.333 61.846 62.100 0.131 0.000 0.978 184 T CB 1.273 70.200 68.868 0.099 0.000 0.997 184 T HN 0.431 nan 8.240 nan 0.000 0.443 185 L N 5.544 126.900 121.223 0.222 0.000 2.307 185 L HA 0.791 5.166 4.340 0.057 0.000 0.284 185 L C -0.703 176.195 176.870 0.047 0.000 1.023 185 L CA -0.643 54.253 54.840 0.093 0.000 0.810 185 L CB 0.604 42.570 42.059 -0.156 0.000 1.231 185 L HN 0.726 nan 8.230 nan 0.000 0.423 186 I N 0.356 120.970 120.570 0.073 0.000 2.957 186 I HA 0.632 4.836 4.170 0.057 0.000 0.310 186 I C -0.866 175.334 176.117 0.138 0.000 1.063 186 I CA -0.767 60.587 61.300 0.089 0.000 1.033 186 I CB 2.090 40.154 38.000 0.106 0.000 1.230 186 I HN 0.674 nan 8.210 nan 0.000 0.447 187 E N 2.872 123.148 120.200 0.126 0.000 2.114 187 E HA 0.292 4.676 4.350 0.057 0.000 0.266 187 E C -1.193 175.376 176.600 -0.053 0.000 0.896 187 E CA -0.643 55.809 56.400 0.087 0.000 0.750 187 E CB 1.300 31.060 29.700 0.100 0.000 1.121 187 E HN 0.626 nan 8.360 nan 0.000 0.413 188 Q N 1.801 121.491 119.800 -0.184 0.000 2.313 188 Q HA 0.399 4.774 4.340 0.057 0.000 0.266 188 Q C 0.235 175.915 176.000 -0.533 0.000 0.989 188 Q CA 0.026 55.511 55.803 -0.531 0.000 0.890 188 Q CB 1.267 29.690 28.738 -0.524 0.000 1.200 188 Q HN 0.625 nan 8.270 nan 0.000 0.396 189 G N 2.779 111.158 108.800 -0.702 0.000 4.677 189 G HA2 0.399 4.393 3.960 0.057 0.000 0.225 189 G HA3 0.399 4.393 3.960 0.057 0.000 0.225 189 G C -1.271 173.510 174.900 -0.198 0.000 0.876 189 G CA -0.235 44.659 45.100 -0.343 0.000 0.652 189 G HN 0.550 nan 8.290 nan 0.000 0.481 190 Y N -2.328 117.959 120.300 -0.020 0.000 2.788 190 Y HA 0.821 5.405 4.550 0.056 0.000 0.335 190 Y C -0.358 175.555 175.900 0.021 0.000 1.287 190 Y CA -1.934 56.158 58.100 -0.014 0.000 1.068 190 Y CB 0.405 38.860 38.460 -0.009 0.000 1.340 190 Y HN 0.000 nan 8.280 nan 0.000 0.449 191 S N 1.231 117.126 115.700 0.324 0.000 2.593 191 S HA 0.820 5.325 4.470 0.057 0.000 0.297 191 S C -0.658 174.119 174.600 0.295 0.000 1.112 191 S CA -0.693 57.666 58.200 0.265 0.000 1.043 191 S CB 1.008 64.284 63.200 0.127 0.000 1.054 191 S HN 0.739 nan 8.310 nan 0.000 0.516 192 I N 0.045 120.809 120.570 0.323 0.000 2.646 192 I HA 0.759 4.963 4.170 0.057 0.000 0.299 192 I C -0.905 175.358 176.117 0.244 0.000 1.036 192 I CA -1.054 60.395 61.300 0.249 0.000 1.074 192 I CB 1.931 40.110 38.000 0.298 0.000 1.258 192 I HN 0.551 nan 8.210 nan 0.000 0.430 193 K N 5.265 125.738 120.400 0.122 0.000 2.316 193 K HA 0.681 5.036 4.320 0.057 0.000 0.251 193 K C -1.440 175.175 176.600 0.025 0.000 0.934 193 K CA -0.727 55.617 56.287 0.096 0.000 0.802 193 K CB 2.459 34.974 32.500 0.025 0.000 1.171 193 K HN 0.707 nan 8.250 nan 0.000 0.426 194 I N 3.443 124.007 120.570 -0.010 0.000 2.297 194 I HA 0.052 4.256 4.170 0.057 0.000 0.291 194 I C 0.159 176.234 176.117 -0.069 0.000 1.033 194 I CA -0.472 60.770 61.300 -0.098 0.000 1.253 194 I CB 1.139 38.999 38.000 -0.233 0.000 1.396 194 I HN 0.750 nan 8.210 nan 0.000 0.476 195 D N 5.118 125.485 120.400 -0.054 0.000 2.271 195 D HA 0.042 4.716 4.640 0.057 0.000 0.206 195 D C 0.625 176.906 176.300 -0.032 0.000 0.967 195 D CA 0.959 54.936 54.000 -0.038 0.000 0.867 195 D CB 0.683 41.466 40.800 -0.028 0.000 0.960 195 D HN 0.419 nan 8.370 nan 0.000 0.509 196 K N 0.684 121.065 120.400 -0.031 0.000 2.557 196 K HA 0.375 4.730 4.320 0.057 0.000 0.261 196 K C -1.600 175.000 176.600 -0.001 0.000 0.932 196 K CA -0.588 55.695 56.287 -0.007 0.000 0.829 196 K CB 2.050 34.561 32.500 0.018 0.000 1.358 196 K HN -0.067 nan 8.250 nan 0.000 0.430 197 I N 0.193 120.770 120.570 0.013 0.000 2.530 197 I HA 0.723 4.927 4.170 0.057 0.000 0.297 197 I C -1.129 175.144 176.117 0.259 0.000 1.011 197 I CA -0.986 60.340 61.300 0.044 0.000 1.107 197 I CB 2.080 40.005 38.000 -0.126 0.000 1.285 197 I HN 0.167 nan 8.210 nan 0.000 0.436 198 V N 4.667 124.757 119.914 0.293 0.000 2.760 198 V HA 0.468 4.623 4.120 0.057 0.000 0.309 198 V C -0.271 175.994 176.094 0.286 0.000 1.077 198 V CA -0.676 61.804 62.300 0.299 0.000 0.910 198 V CB 2.164 34.071 31.823 0.140 0.000 1.008 198 V HN 0.791 nan 8.190 nan 0.000 0.424 199 R N 4.583 125.147 120.500 0.106 0.000 2.210 199 R HA 0.610 4.984 4.340 0.057 0.000 0.338 199 R C -0.507 175.833 176.300 0.067 0.000 1.062 199 R CA -0.216 55.894 56.100 0.017 0.000 0.902 199 R CB 0.440 30.543 30.300 -0.329 0.000 1.050 199 R HN 0.788 nan 8.270 nan 0.000 0.461 200 I N 0.673 121.343 120.570 0.167 0.000 2.750 200 I HA 0.562 4.767 4.170 0.057 0.000 0.308 200 I C -0.881 175.403 176.117 0.278 0.000 1.016 200 I CA -1.246 60.161 61.300 0.177 0.000 1.098 200 I CB 2.162 40.234 38.000 0.121 0.000 1.279 200 I HN 0.120 nan 8.210 nan 0.000 0.454 201 V N 5.020 125.046 119.914 0.187 0.000 2.384 201 V HA 0.505 4.659 4.120 0.057 0.000 0.287 201 V C -0.161 176.012 176.094 0.132 0.000 1.020 201 V CA -0.312 62.074 62.300 0.145 0.000 0.850 201 V CB 1.336 33.163 31.823 0.008 0.000 0.987 201 V HN 0.524 nan 8.190 nan 0.000 0.436 202 I N 3.507 124.214 120.570 0.227 0.000 2.447 202 I HA 0.424 4.629 4.170 0.057 0.000 0.287 202 I C 0.085 176.295 176.117 0.155 0.000 1.023 202 I CA -0.466 60.917 61.300 0.138 0.000 1.083 202 I CB 1.626 39.635 38.000 0.015 0.000 1.245 202 I HN 0.711 nan 8.210 nan 0.000 0.434 203 D N 5.424 125.861 120.400 0.062 0.000 2.689 203 D HA -0.197 4.477 4.640 0.057 0.000 0.237 203 D C 1.097 177.413 176.300 0.027 0.000 1.148 203 D CA 1.631 55.654 54.000 0.039 0.000 0.656 203 D CB -0.737 40.089 40.800 0.043 0.000 1.050 203 D HN 1.132 nan 8.370 nan 0.000 0.426 204 G N -0.428 108.370 108.800 -0.003 0.000 2.162 204 G HA2 -0.355 3.639 3.960 0.057 0.000 0.260 204 G HA3 -0.355 3.639 3.960 0.057 0.000 0.260 204 G C 0.347 175.189 174.900 -0.096 0.000 0.976 204 G CA 0.727 45.795 45.100 -0.054 0.000 0.655 204 G HN 0.614 nan 8.290 nan 0.000 0.533 205 K N -0.081 120.293 120.400 -0.043 0.000 2.270 205 K HA 0.502 4.856 4.320 0.057 0.000 0.255 205 K C -0.342 176.173 176.600 -0.142 0.000 0.936 205 K CA -0.840 55.369 56.287 -0.130 0.000 0.809 205 K CB 1.251 33.668 32.500 -0.138 0.000 1.131 205 K HN 0.409 nan 8.250 nan 0.000 0.427 206 H N 1.187 120.148 119.070 -0.181 0.000 2.683 206 H HA 0.169 4.760 4.556 0.058 0.000 0.339 206 H C -0.994 174.137 175.328 -0.329 0.000 1.081 206 H CA 0.131 56.103 56.048 -0.127 0.000 1.432 206 H CB 0.529 30.238 29.762 -0.088 0.000 1.462 206 H HN 0.390 nan 8.280 nan 0.000 0.557 207 Y N 1.618 122.034 120.300 0.193 0.000 2.512 207 Y HA 0.304 4.888 4.550 0.057 0.000 0.348 207 Y C -0.243 175.708 175.900 0.084 0.000 0.990 207 Y CA -0.933 57.244 58.100 0.129 0.000 1.033 207 Y CB 1.346 39.901 38.460 0.159 0.000 1.259 207 Y HN 0.413 nan 8.280 nan 0.000 0.461 208 I N 3.019 123.686 120.570 0.161 0.000 2.352 208 I HA 0.211 4.415 4.170 0.057 0.000 0.290 208 I C -0.198 175.954 176.117 0.059 0.000 1.036 208 I CA -0.424 60.920 61.300 0.074 0.000 1.336 208 I CB 0.917 38.807 38.000 -0.183 0.000 1.407 208 I HN 0.416 nan 8.210 nan 0.000 0.497 209 K N 6.389 126.840 120.400 0.085 0.000 2.263 209 K HA 0.604 4.959 4.320 0.057 0.000 0.272 209 K C -0.678 175.939 176.600 0.027 0.000 1.033 209 K CA -0.504 55.803 56.287 0.033 0.000 0.884 209 K CB 1.134 33.663 32.500 0.049 0.000 1.107 209 K HN 0.712 nan 8.250 nan 0.000 0.460 210 A N 4.965 127.771 122.820 -0.024 0.000 2.260 210 A HA 0.231 4.585 4.320 0.057 0.000 0.312 210 A C -0.692 176.863 177.584 -0.047 0.000 1.321 210 A CA -0.644 51.369 52.037 -0.040 0.000 0.928 210 A CB 0.283 19.230 19.000 -0.087 0.000 1.158 210 A HN 0.827 nan 8.150 nan 0.000 0.542 211 E N 1.547 121.735 120.200 -0.021 0.000 2.223 211 E HA 0.468 4.852 4.350 0.057 0.000 0.282 211 E C 0.033 176.594 176.600 -0.064 0.000 1.046 211 E CA -0.046 56.336 56.400 -0.029 0.000 0.857 211 E CB 1.233 30.933 29.700 -0.001 0.000 1.055 211 E HN 0.707 nan 8.360 nan 0.000 0.409 212 A N 2.802 125.572 122.820 -0.084 0.000 2.423 212 A HA 0.699 5.053 4.320 0.057 0.000 0.304 212 A C -0.590 176.941 177.584 -0.087 0.000 1.104 212 A CA -0.639 51.354 52.037 -0.073 0.000 0.757 212 A CB 1.983 20.950 19.000 -0.056 0.000 1.313 212 A HN 0.468 nan 8.150 nan 0.000 0.423 213 S N -0.735 114.921 115.700 -0.073 0.000 2.600 213 S HA 0.643 5.147 4.470 0.057 0.000 0.300 213 S C -0.708 173.824 174.600 -0.112 0.000 1.087 213 S CA -0.462 57.672 58.200 -0.109 0.000 0.965 213 S CB 1.768 64.918 63.200 -0.084 0.000 1.089 213 S HN 0.668 nan 8.310 nan 0.000 0.496 214 V N 2.424 122.226 119.914 -0.186 0.000 2.439 214 V HA 0.475 4.630 4.120 0.057 0.000 0.282 214 V C -0.495 175.526 176.094 -0.121 0.000 1.039 214 V CA -0.431 61.728 62.300 -0.236 0.000 0.913 214 V CB 1.455 32.999 31.823 -0.466 0.000 0.983 214 V HN 0.635 nan 8.190 nan 0.000 0.460 215 V N 4.130 124.018 119.914 -0.045 0.000 2.448 215 V HA 0.420 4.575 4.120 0.057 0.000 0.295 215 V C 0.212 176.315 176.094 0.015 0.000 1.025 215 V CA -0.277 62.013 62.300 -0.017 0.000 0.859 215 V CB 2.059 33.881 31.823 -0.002 0.000 0.988 215 V HN 0.904 nan 8.190 nan 0.000 0.431 216 S N 2.701 118.397 115.700 -0.006 0.000 2.616 216 S HA 0.691 5.195 4.470 0.057 0.000 0.277 216 S C -0.082 174.503 174.600 -0.025 0.000 1.234 216 S CA -0.365 57.835 58.200 0.001 0.000 1.028 216 S CB 1.507 64.695 63.200 -0.019 0.000 0.988 216 S HN 0.837 nan 8.310 nan 0.000 0.522 217 S N 1.494 117.164 115.700 -0.051 0.000 2.566 217 S HA 0.412 4.916 4.470 0.057 0.000 0.273 217 S C -1.341 173.151 174.600 -0.180 0.000 1.157 217 S CA -0.725 57.415 58.200 -0.100 0.000 0.938 217 S CB 0.650 63.799 63.200 -0.086 0.000 1.087 217 S HN 0.522 nan 8.310 nan 0.000 0.474 218 L N 4.140 125.207 121.223 -0.259 0.000 2.477 218 L HA 0.465 4.840 4.340 0.057 0.000 0.272 218 L C -0.508 176.055 176.870 -0.513 0.000 1.157 218 L CA 1.040 55.601 54.840 -0.465 0.000 0.889 218 L CB 0.335 42.044 42.059 -0.583 0.000 1.158 218 L HN 0.664 nan 8.230 nan 0.000 0.473 219 D N 3.761 123.819 120.400 -0.571 0.000 2.479 219 D HA 0.160 4.834 4.640 0.057 0.000 0.246 219 D C 0.237 176.300 176.300 -0.395 0.000 1.336 219 D CA -0.310 53.477 54.000 -0.354 0.000 0.967 219 D CB 0.556 41.250 40.800 -0.177 0.000 1.275 219 D HN 0.319 nan 8.370 nan 0.000 0.577 220 F N 2.676 122.567 119.950 -0.099 0.000 2.512 220 F HA 0.166 4.726 4.527 0.056 0.000 0.296 220 F C 1.940 177.648 175.800 -0.154 0.000 1.110 220 F CA 0.177 58.102 58.000 -0.125 0.000 1.446 220 F CB -0.067 38.850 39.000 -0.138 0.000 1.092 220 F HN 0.277 nan 8.300 nan 0.000 0.554 221 K N 0.083 120.469 120.400 -0.023 0.000 1.779 221 K HA -0.324 4.030 4.320 0.057 0.000 0.128 221 K C 1.021 177.437 176.600 -0.307 0.000 1.288 221 K CA 1.835 57.958 56.287 -0.275 0.000 0.398 221 K CB -1.383 30.948 32.500 -0.282 0.000 0.609 221 K HN 0.368 nan 8.250 nan 0.000 0.874 222 D N 1.299 121.521 120.400 -0.298 0.000 2.363 222 D HA -0.084 4.590 4.640 0.057 0.000 0.220 222 D C 0.329 176.528 176.300 -0.170 0.000 0.994 222 D CA 0.668 54.515 54.000 -0.255 0.000 0.890 222 D CB -0.220 40.436 40.800 -0.240 0.000 0.906 222 D HN 0.285 nan 8.370 nan 0.000 0.530 223 D N 1.659 121.998 120.400 -0.103 0.000 2.608 223 D HA 0.001 4.675 4.640 0.057 0.000 0.224 223 D C 1.853 178.058 176.300 -0.159 0.000 1.123 223 D CA -0.203 53.756 54.000 -0.069 0.000 1.030 223 D CB 0.771 41.589 40.800 0.030 0.000 1.093 223 D HN 0.031 nan 8.370 nan 0.000 0.497 224 V N 0.594 120.326 119.914 -0.304 0.000 2.515 224 V HA -0.151 4.003 4.120 0.057 0.000 0.250 224 V C 2.228 178.007 176.094 -0.525 0.000 1.058 224 V CA 1.598 63.521 62.300 -0.628 0.000 1.064 224 V CB -0.581 30.583 31.823 -1.099 0.000 0.675 224 V HN 0.314 nan 8.190 nan 0.000 0.461 225 S N -0.001 115.548 115.700 -0.250 0.000 2.355 225 S HA -0.176 4.329 4.470 0.057 0.000 0.222 225 S C 2.117 176.653 174.600 -0.107 0.000 1.031 225 S CA 1.482 59.629 58.200 -0.088 0.000 0.993 225 S CB -0.327 62.864 63.200 -0.015 0.000 0.859 225 S HN 0.608 nan 8.310 nan 0.000 0.453 226 K N 0.665 120.991 120.400 -0.124 0.000 2.097 226 K HA 0.020 4.374 4.320 0.057 0.000 0.205 226 K C 2.248 178.565 176.600 -0.471 0.000 1.050 226 K CA 1.212 57.435 56.287 -0.107 0.000 0.938 226 K CB -1.236 31.320 32.500 0.092 0.000 0.718 226 K HN 0.497 nan 8.250 nan 0.000 0.442 227 G N 1.262 109.510 108.800 -0.920 0.000 2.422 227 G HA2 -0.292 3.702 3.960 0.057 0.000 0.218 227 G HA3 -0.292 3.702 3.960 0.057 0.000 0.218 227 G C 1.335 175.869 174.900 -0.608 0.000 1.146 227 G CA 1.096 45.272 45.100 -1.540 0.000 0.769 227 G HN 0.354 nan 8.290 nan 0.000 0.547 228 D N 0.283 120.531 120.400 -0.254 0.000 2.117 228 D HA -0.060 4.614 4.640 0.057 0.000 0.198 228 D C 2.648 178.893 176.300 -0.093 0.000 0.982 228 D CA 1.342 55.347 54.000 0.009 0.000 0.828 228 D CB -0.073 40.911 40.800 0.307 0.000 0.967 228 D HN 0.219 nan 8.370 nan 0.000 0.464 229 S N -0.647 115.006 115.700 -0.078 0.000 2.368 229 S HA -0.143 4.362 4.470 0.057 0.000 0.225 229 S C 1.501 176.074 174.600 -0.045 0.000 1.030 229 S CA 1.085 59.264 58.200 -0.035 0.000 0.999 229 S CB -0.616 62.587 63.200 0.004 0.000 0.844 229 S HN 0.551 nan 8.310 nan 0.000 0.459 230 W N 2.375 123.529 121.300 -0.243 0.000 2.355 230 W HA -0.088 4.606 4.660 0.057 0.000 0.309 230 W C 2.300 178.670 176.519 -0.249 0.000 1.206 230 W CA 1.453 58.695 57.345 -0.171 0.000 1.284 230 W CB -0.975 28.439 29.460 -0.076 0.000 1.145 230 W HN 0.269 nan 8.180 nan 0.000 0.502 231 G N 0.444 109.020 108.800 -0.373 0.000 2.421 231 G HA2 -0.292 3.702 3.960 0.057 0.000 0.216 231 G HA3 -0.292 3.702 3.960 0.057 0.000 0.216 231 G C 1.489 176.114 174.900 -0.459 0.000 1.171 231 G CA 1.287 45.794 45.100 -0.989 0.000 0.775 231 G HN 0.296 nan 8.290 nan 0.000 0.543 232 K N 0.544 120.797 120.400 -0.245 0.000 2.025 232 K HA 0.074 4.428 4.320 0.057 0.000 0.207 232 K C 2.980 179.521 176.600 -0.099 0.000 1.049 232 K CA 0.955 57.226 56.287 -0.027 0.000 0.933 232 K CB -0.278 32.238 32.500 0.027 0.000 0.714 232 K HN 0.246 nan 8.250 nan 0.000 0.438 233 A N 1.991 124.702 122.820 -0.182 0.000 1.917 233 A HA -0.204 4.150 4.320 0.057 0.000 0.219 233 A C 1.742 179.140 177.584 -0.310 0.000 1.182 233 A CA 1.766 53.679 52.037 -0.206 0.000 0.633 233 A CB -0.415 18.463 19.000 -0.204 0.000 0.819 233 A HN 0.293 nan 8.150 nan 0.000 0.448 234 N N -2.682 115.713 118.700 -0.510 0.000 2.373 234 N HA 0.058 4.832 4.740 0.057 0.000 0.181 234 N C 0.104 175.132 175.510 -0.804 0.000 1.082 234 N CA 0.793 53.416 53.050 -0.711 0.000 0.885 234 N CB 0.244 38.065 38.487 -1.110 0.000 0.977 234 N HN 0.644 nan 8.380 nan 0.000 0.462 235 Y N -0.526 119.659 120.300 -0.190 0.000 2.610 235 Y HA 0.284 4.869 4.550 0.058 0.000 0.254 235 Y C 1.277 177.244 175.900 0.112 0.000 1.110 235 Y CA -0.525 57.565 58.100 -0.017 0.000 1.238 235 Y CB 0.196 38.617 38.460 -0.064 0.000 1.322 235 Y HN -0.156 nan 8.280 nan 0.000 0.547 236 N N 1.031 119.812 118.700 0.136 0.000 2.149 236 N HA -0.157 4.617 4.740 0.057 0.000 0.188 236 N C 1.114 176.703 175.510 0.131 0.000 1.019 236 N CA 1.968 55.095 53.050 0.128 0.000 0.857 236 N CB -0.209 38.313 38.487 0.059 0.000 0.997 236 N HN 0.536 nan 8.380 nan 0.000 0.426 237 D N -1.879 118.580 120.400 0.100 0.000 2.328 237 D HA -0.066 4.608 4.640 0.057 0.000 0.221 237 D C 1.638 178.020 176.300 0.136 0.000 1.072 237 D CA -0.314 53.733 54.000 0.079 0.000 0.850 237 D CB -0.807 40.005 40.800 0.019 0.000 0.922 237 D HN 0.311 nan 8.370 nan 0.000 0.516 238 W N 1.623 122.945 121.300 0.037 0.000 2.379 238 W HA -0.037 4.657 4.660 0.057 0.000 0.307 238 W C 2.159 178.713 176.519 0.059 0.000 1.200 238 W CA 1.633 59.027 57.345 0.081 0.000 1.297 238 W CB -0.308 29.301 29.460 0.248 0.000 1.140 238 W HN -0.104 nan 8.180 nan 0.000 0.507 239 S N 0.840 116.542 115.700 0.002 0.000 2.387 239 S HA -0.240 4.264 4.470 0.057 0.000 0.230 239 S C 1.447 175.911 174.600 -0.228 0.000 1.035 239 S CA 1.691 59.752 58.200 -0.232 0.000 1.014 239 S CB -0.547 62.637 63.200 -0.027 0.000 0.836 239 S HN 0.341 nan 8.310 nan 0.000 0.466 240 N N 0.773 119.405 118.700 -0.114 0.000 2.515 240 N HA 0.043 4.817 4.740 0.057 0.000 0.185 240 N C 1.048 176.490 175.510 -0.114 0.000 1.109 240 N CA 0.525 53.519 53.050 -0.093 0.000 0.903 240 N CB 0.014 38.476 38.487 -0.042 0.000 0.969 240 N HN 0.452 nan 8.380 nan 0.000 0.450 241 K N 0.001 120.302 120.400 -0.166 0.000 2.393 241 K HA 0.201 4.555 4.320 0.057 0.000 0.193 241 K C 0.300 176.778 176.600 -0.204 0.000 1.026 241 K CA 0.108 56.305 56.287 -0.150 0.000 1.064 241 K CB 0.534 32.969 32.500 -0.109 0.000 0.833 241 K HN 0.066 nan 8.250 nan 0.000 0.521 242 L N 1.592 122.641 121.223 -0.291 0.000 2.379 242 L HA 0.181 4.556 4.340 0.057 0.000 0.269 242 L C 0.868 177.636 176.870 -0.170 0.000 1.084 242 L CA -0.806 53.864 54.840 -0.283 0.000 0.802 242 L CB 1.054 42.857 42.059 -0.426 0.000 1.175 242 L HN 0.094 nan 8.230 nan 0.000 0.448 243 T N -1.574 112.904 114.554 -0.127 0.000 2.813 243 T HA 0.170 4.555 4.350 0.057 0.000 0.297 243 T C -1.873 172.775 174.700 -0.086 0.000 1.036 243 T CA -1.430 60.619 62.100 -0.086 0.000 1.044 243 T CB 1.018 69.850 68.868 -0.059 0.000 0.993 243 T HN 0.354 nan 8.240 nan 0.000 0.535 244 P HA -0.107 nan 4.420 nan 0.000 0.216 244 P C 1.408 178.677 177.300 -0.052 0.000 1.153 244 P CA 1.018 64.085 63.100 -0.055 0.000 0.858 244 P CB -0.041 31.636 31.700 -0.039 0.000 0.789 245 N N -0.549 118.124 118.700 -0.044 0.000 2.120 245 N HA -0.138 4.637 4.740 0.057 0.000 0.188 245 N C 1.654 177.136 175.510 -0.046 0.000 1.024 245 N CA 1.193 54.221 53.050 -0.037 0.000 0.852 245 N CB -0.611 37.860 38.487 -0.025 0.000 1.003 245 N HN 0.328 nan 8.380 nan 0.000 0.424 246 E N 0.307 120.468 120.200 -0.065 0.000 2.051 246 E HA -0.152 4.233 4.350 0.057 0.000 0.192 246 E C 1.881 178.413 176.600 -0.113 0.000 0.991 246 E CA 0.624 56.972 56.400 -0.087 0.000 0.799 246 E CB -0.168 29.464 29.700 -0.114 0.000 0.748 246 E HN 0.115 nan 8.360 nan 0.000 0.449 247 L N 1.081 122.225 121.223 -0.133 0.000 2.012 247 L HA -0.180 4.194 4.340 0.057 0.000 0.210 247 L C 2.204 179.034 176.870 -0.067 0.000 1.073 247 L CA 2.195 56.957 54.840 -0.131 0.000 0.748 247 L CB -0.690 41.294 42.059 -0.125 0.000 0.891 247 L HN 0.068 nan 8.230 nan 0.000 0.431 248 A N -0.996 121.795 122.820 -0.049 0.000 1.933 248 A HA -0.209 4.145 4.320 0.057 0.000 0.218 248 A C 1.981 179.560 177.584 -0.009 0.000 1.175 248 A CA 1.915 53.938 52.037 -0.024 0.000 0.628 248 A CB -0.786 18.201 19.000 -0.022 0.000 0.814 248 A HN 0.553 nan 8.150 nan 0.000 0.444 249 D N -0.551 119.839 120.400 -0.016 0.000 2.149 249 D HA -0.044 4.631 4.640 0.057 0.000 0.201 249 D C 2.056 178.367 176.300 0.018 0.000 0.972 249 D CA 1.097 55.097 54.000 -0.000 0.000 0.835 249 D CB -0.317 40.475 40.800 -0.014 0.000 0.966 249 D HN 0.206 nan 8.370 nan 0.000 0.476 250 V N 1.637 121.545 119.914 -0.010 0.000 2.295 250 V HA -0.219 3.936 4.120 0.057 0.000 0.246 250 V C 2.074 178.225 176.094 0.095 0.000 1.049 250 V CA 1.394 63.706 62.300 0.021 0.000 1.024 250 V CB -0.429 31.404 31.823 0.017 0.000 0.648 250 V HN 0.154 nan 8.190 nan 0.000 0.447 251 N N 0.401 119.135 118.700 0.057 0.000 2.069 251 N HA -0.173 4.601 4.740 0.057 0.000 0.191 251 N C 1.583 177.140 175.510 0.078 0.000 1.031 251 N CA 1.747 54.834 53.050 0.063 0.000 0.852 251 N CB -0.536 37.968 38.487 0.028 0.000 1.018 251 N HN 0.453 nan 8.380 nan 0.000 0.423 252 D N -0.231 120.210 120.400 0.068 0.000 2.144 252 D HA -0.150 4.525 4.640 0.057 0.000 0.199 252 D C 1.832 178.192 176.300 0.099 0.000 0.984 252 D CA 0.623 54.660 54.000 0.061 0.000 0.834 252 D CB -0.415 40.409 40.800 0.039 0.000 0.955 252 D HN 0.343 nan 8.370 nan 0.000 0.465 253 Y N 0.870 121.179 120.300 0.015 0.000 2.097 253 Y HA -0.227 4.356 4.550 0.055 0.000 0.282 253 Y C 2.386 178.371 175.900 0.142 0.000 1.152 253 Y CA 1.718 59.849 58.100 0.051 0.000 1.136 253 Y CB -0.207 38.230 38.460 -0.039 0.000 0.975 253 Y HN -0.118 nan 8.280 nan 0.000 0.498 254 M N -0.364 119.394 119.600 0.263 0.000 2.229 254 M HA -0.188 4.326 4.480 0.057 0.000 0.264 254 M C 2.020 178.391 176.300 0.119 0.000 1.063 254 M CA 1.575 56.975 55.300 0.167 0.000 1.114 254 M CB -0.228 32.454 32.600 0.138 0.000 1.387 254 M HN 0.140 nan 8.290 nan 0.000 0.420 255 R N -0.168 120.387 120.500 0.091 0.000 2.280 255 R HA -0.010 4.364 4.340 0.057 0.000 0.207 255 R C 1.268 177.595 176.300 0.044 0.000 1.043 255 R CA 0.984 57.118 56.100 0.058 0.000 1.006 255 R CB -0.002 30.317 30.300 0.032 0.000 0.885 255 R HN 0.624 nan 8.270 nan 0.000 0.467 256 G N -1.577 107.248 108.800 0.042 0.000 2.613 256 G HA2 -0.162 3.832 3.960 0.057 0.000 0.199 256 G HA3 -0.162 3.832 3.960 0.057 0.000 0.199 256 G C 0.842 175.534 174.900 -0.347 0.000 0.991 256 G CA -0.211 44.806 45.100 -0.138 0.000 0.756 256 G HN 0.367 nan 8.290 nan 0.000 0.515 257 G N 0.883 109.572 108.800 -0.186 0.000 2.498 257 G HA2 0.052 4.046 3.960 0.057 0.000 0.219 257 G HA3 0.052 4.046 3.960 0.057 0.000 0.219 257 G C 1.459 176.203 174.900 -0.259 0.000 1.119 257 G CA 1.765 46.761 45.100 -0.173 0.000 0.766 257 G HN 0.994 nan 8.290 nan 0.000 0.552 258 Y N 0.514 120.515 120.300 -0.498 0.000 2.207 258 Y HA -0.104 4.480 4.550 0.056 0.000 0.287 258 Y C 2.562 178.347 175.900 -0.191 0.000 1.156 258 Y CA 1.447 59.118 58.100 -0.714 0.000 1.182 258 Y CB -1.143 36.583 38.460 -1.224 0.000 0.979 258 Y HN 0.045 nan 8.280 nan 0.000 0.521 259 T N 1.038 115.200 114.554 -0.653 0.000 2.674 259 T HA -0.186 4.199 4.350 0.057 0.000 0.265 259 T C 2.282 176.927 174.700 -0.091 0.000 1.039 259 T CA 1.858 63.762 62.100 -0.327 0.000 1.150 259 T CB -0.777 67.834 68.868 -0.428 0.000 0.864 259 T HN 0.588 nan 8.240 nan 0.000 0.427 260 A N 0.831 123.587 122.820 -0.106 0.000 1.902 260 A HA 0.011 4.366 4.320 0.057 0.000 0.217 260 A C 2.315 179.947 177.584 0.080 0.000 1.181 260 A CA 1.145 53.172 52.037 -0.017 0.000 0.623 260 A CB -0.758 18.209 19.000 -0.055 0.000 0.818 260 A HN 0.510 nan 8.150 nan 0.000 0.443 261 I N -0.088 120.548 120.570 0.111 0.000 2.202 261 I HA -0.229 3.975 4.170 0.057 0.000 0.242 261 I C 2.090 178.415 176.117 0.346 0.000 1.091 261 I CA 1.184 62.635 61.300 0.251 0.000 1.368 261 I CB -0.340 37.867 38.000 0.346 0.000 1.058 261 I HN 0.293 nan 8.210 nan 0.000 0.410 262 N N 0.855 119.747 118.700 0.321 0.000 2.216 262 N HA -0.123 4.652 4.740 0.057 0.000 0.183 262 N C 1.562 177.202 175.510 0.217 0.000 1.017 262 N CA 1.008 54.245 53.050 0.312 0.000 0.861 262 N CB -0.572 38.123 38.487 0.347 0.000 0.986 262 N HN 0.289 nan 8.380 nan 0.000 0.428 263 N N 0.503 119.310 118.700 0.177 0.000 2.166 263 N HA -0.164 4.610 4.740 0.057 0.000 0.186 263 N C 1.626 177.230 175.510 0.157 0.000 1.019 263 N CA 0.578 53.709 53.050 0.135 0.000 0.856 263 N CB -0.550 37.997 38.487 0.099 0.000 0.993 263 N HN 0.361 nan 8.380 nan 0.000 0.426 264 Y N 1.394 121.733 120.300 0.064 0.000 2.145 264 Y HA -0.075 4.512 4.550 0.061 0.000 0.286 264 Y C 2.115 178.051 175.900 0.061 0.000 1.145 264 Y CA 1.379 59.513 58.100 0.057 0.000 1.148 264 Y CB -0.464 38.032 38.460 0.061 0.000 0.981 264 Y HN -0.026 nan 8.280 nan 0.000 0.507 265 L N -0.545 120.723 121.223 0.075 0.000 2.056 265 L HA -0.203 4.171 4.340 0.057 0.000 0.207 265 L C 2.449 179.302 176.870 -0.028 0.000 1.078 265 L CA 1.329 56.158 54.840 -0.019 0.000 0.749 265 L CB -0.509 41.611 42.059 0.102 0.000 0.901 265 L HN 0.244 nan 8.230 nan 0.000 0.433 266 I N -0.301 120.286 120.570 0.029 0.000 2.286 266 I HA -0.279 3.926 4.170 0.057 0.000 0.248 266 I C 2.387 178.492 176.117 -0.021 0.000 1.115 266 I CA 1.656 62.964 61.300 0.013 0.000 1.392 266 I CB -0.208 37.818 38.000 0.043 0.000 1.065 266 I HN 0.320 nan 8.210 nan 0.000 0.418 267 S N 0.105 115.787 115.700 -0.031 0.000 2.650 267 S HA 0.001 4.506 4.470 0.057 0.000 0.219 267 S C 0.940 175.486 174.600 -0.089 0.000 0.960 267 S CA 0.185 58.359 58.200 -0.043 0.000 0.925 267 S CB -0.419 62.773 63.200 -0.015 0.000 0.775 267 S HN 0.558 nan 8.310 nan 0.000 0.525 268 N N 0.829 119.450 118.700 -0.132 0.000 2.740 268 N HA -0.145 4.629 4.740 0.057 0.000 0.248 268 N C 0.760 176.124 175.510 -0.244 0.000 1.062 268 N CA 0.805 53.757 53.050 -0.163 0.000 0.704 268 N CB -1.615 36.816 38.487 -0.094 0.000 0.968 268 N HN 0.541 nan 8.380 nan 0.000 0.547 269 G N -0.086 108.443 108.800 -0.452 0.000 2.469 269 G HA2 -0.221 3.773 3.960 0.057 0.000 0.219 269 G HA3 -0.221 3.773 3.960 0.057 0.000 0.219 269 G C -0.714 173.908 174.900 -0.463 0.000 1.150 269 G CA 1.050 45.796 45.100 -0.590 0.000 0.763 269 G HN 0.474 nan 8.290 nan 0.000 0.561 270 P HA -0.038 nan 4.420 nan 0.000 0.220 270 P C 1.715 178.994 177.300 -0.036 0.000 1.144 270 P CA 0.852 63.885 63.100 -0.112 0.000 0.800 270 P CB 0.086 31.739 31.700 -0.078 0.000 0.772 271 V N -0.959 118.910 119.914 -0.075 0.000 2.599 271 V HA 0.007 4.162 4.120 0.057 0.000 0.237 271 V C 1.979 178.060 176.094 -0.022 0.000 1.081 271 V CA 1.347 63.627 62.300 -0.034 0.000 1.107 271 V CB -0.891 30.908 31.823 -0.040 0.000 0.808 271 V HN 0.017 nan 8.190 nan 0.000 0.486 272 N N 0.886 119.562 118.700 -0.040 0.000 2.270 272 N HA -0.030 4.745 4.740 0.057 0.000 0.181 272 N C 0.722 176.238 175.510 0.011 0.000 1.016 272 N CA 0.999 54.038 53.050 -0.018 0.000 0.870 272 N CB -0.081 38.389 38.487 -0.029 0.000 0.979 272 N HN 0.411 nan 8.380 nan 0.000 0.431 273 N N -0.213 118.506 118.700 0.031 0.000 2.785 273 N HA 0.218 4.992 4.740 0.057 0.000 0.224 273 N C -3.032 172.586 175.510 0.180 0.000 1.448 273 N CA -1.185 51.918 53.050 0.088 0.000 0.748 273 N CB 0.767 39.310 38.487 0.093 0.000 1.385 273 N HN -0.163 nan 8.380 nan 0.000 0.538 274 P HA 0.129 nan 4.420 nan 0.000 0.264 274 P C -0.707 176.717 177.300 0.206 0.000 1.193 274 P CA 0.172 63.399 63.100 0.211 0.000 0.763 274 P CB 0.414 32.184 31.700 0.118 0.000 0.810 275 N N 4.567 123.413 118.700 0.243 0.000 2.682 275 N HA 0.177 4.951 4.740 0.057 0.000 0.252 275 N C -1.909 173.578 175.510 -0.040 0.000 1.081 275 N CA -2.417 50.618 53.050 -0.025 0.000 0.844 275 N CB 1.111 39.404 38.487 -0.323 0.000 1.167 275 N HN 0.111 nan 8.380 nan 0.000 0.523 276 P HA -0.089 nan 4.420 nan 0.000 0.220 276 P C 1.088 178.380 177.300 -0.014 0.000 1.148 276 P CA 1.300 64.412 63.100 0.020 0.000 0.803 276 P CB 0.377 32.090 31.700 0.023 0.000 0.782 277 E N 0.424 120.595 120.200 -0.048 0.000 2.047 277 E HA -0.158 4.227 4.350 0.057 0.000 0.191 277 E C 2.068 178.621 176.600 -0.078 0.000 0.987 277 E CA 1.165 57.532 56.400 -0.055 0.000 0.799 277 E CB -1.459 28.205 29.700 -0.060 0.000 0.752 277 E HN 0.064 nan 8.360 nan 0.000 0.449 278 L N 1.703 122.825 121.223 -0.169 0.000 2.046 278 L HA -0.099 4.275 4.340 0.057 0.000 0.208 278 L C 2.014 178.840 176.870 -0.072 0.000 1.077 278 L CA 1.994 56.705 54.840 -0.215 0.000 0.747 278 L CB -0.516 41.182 42.059 -0.601 0.000 0.896 278 L HN 0.324 nan 8.230 nan 0.000 0.432 279 D N -1.099 119.292 120.400 -0.015 0.000 2.123 279 D HA -0.159 4.516 4.640 0.057 0.000 0.196 279 D C 2.273 178.609 176.300 0.060 0.000 0.992 279 D CA 1.498 55.555 54.000 0.095 0.000 0.833 279 D CB -0.011 40.860 40.800 0.118 0.000 0.954 279 D HN 0.235 nan 8.370 nan 0.000 0.455 280 S N 0.309 116.027 115.700 0.030 0.000 2.383 280 S HA -0.096 4.408 4.470 0.057 0.000 0.227 280 S C 1.806 176.422 174.600 0.026 0.000 1.026 280 S CA 0.800 59.016 58.200 0.027 0.000 0.981 280 S CB 0.073 63.280 63.200 0.012 0.000 0.818 280 S HN 0.292 nan 8.310 nan 0.000 0.472 281 K N 0.926 121.339 120.400 0.020 0.000 2.026 281 K HA -0.017 4.337 4.320 0.057 0.000 0.208 281 K C 1.956 178.582 176.600 0.045 0.000 1.048 281 K CA 1.265 57.567 56.287 0.025 0.000 0.929 281 K CB -0.384 32.133 32.500 0.029 0.000 0.713 281 K HN 0.305 nan 8.250 nan 0.000 0.439 282 I N 1.019 121.640 120.570 0.086 0.000 2.163 282 I HA -0.295 3.910 4.170 0.057 0.000 0.243 282 I C 2.256 178.434 176.117 0.103 0.000 1.085 282 I CA 1.364 62.743 61.300 0.133 0.000 1.347 282 I CB -0.479 37.550 38.000 0.048 0.000 1.044 282 I HN 0.191 nan 8.210 nan 0.000 0.408 283 T N 0.626 115.225 114.554 0.075 0.000 2.684 283 T HA -0.160 4.224 4.350 0.057 0.000 0.267 283 T C 1.754 176.506 174.700 0.086 0.000 1.036 283 T CA 1.537 63.692 62.100 0.093 0.000 1.148 283 T CB -0.321 68.591 68.868 0.073 0.000 0.863 283 T HN 0.295 nan 8.240 nan 0.000 0.436 284 N N 1.024 119.753 118.700 0.049 0.000 2.120 284 N HA 0.034 4.809 4.740 0.057 0.000 0.188 284 N C 1.904 177.421 175.510 0.013 0.000 1.024 284 N CA 0.925 53.988 53.050 0.021 0.000 0.852 284 N CB -0.394 38.090 38.487 -0.005 0.000 1.003 284 N HN 0.395 nan 8.380 nan 0.000 0.424 285 I N 1.266 121.824 120.570 -0.020 0.000 2.252 285 I HA -0.216 3.989 4.170 0.057 0.000 0.245 285 I C 2.460 178.608 176.117 0.051 0.000 1.102 285 I CA 0.954 62.180 61.300 -0.124 0.000 1.385 285 I CB -0.220 37.457 38.000 -0.537 0.000 1.064 285 I HN 0.213 nan 8.210 nan 0.000 0.414 286 E N 1.376 121.719 120.200 0.239 0.000 2.058 286 E HA -0.267 4.117 4.350 0.057 0.000 0.194 286 E C 1.916 178.643 176.600 0.211 0.000 0.997 286 E CA 1.638 58.240 56.400 0.338 0.000 0.801 286 E CB 0.023 29.954 29.700 0.384 0.000 0.746 286 E HN 0.420 nan 8.360 nan 0.000 0.450 287 N N 0.551 119.340 118.700 0.149 0.000 2.166 287 N HA -0.148 4.627 4.740 0.057 0.000 0.186 287 N C 1.641 177.224 175.510 0.121 0.000 1.019 287 N CA 1.293 54.410 53.050 0.112 0.000 0.856 287 N CB -0.515 38.013 38.487 0.070 0.000 0.993 287 N HN 0.302 nan 8.380 nan 0.000 0.426 288 A N 1.237 124.127 122.820 0.116 0.000 1.902 288 A HA -0.061 4.293 4.320 0.057 0.000 0.217 288 A C 2.299 180.152 177.584 0.449 0.000 1.181 288 A CA 0.968 53.106 52.037 0.168 0.000 0.623 288 A CB -0.733 18.325 19.000 0.096 0.000 0.818 288 A HN 0.234 nan 8.150 nan 0.000 0.443 289 L N -1.147 120.285 121.223 0.348 0.000 2.275 289 L HA -0.106 4.268 4.340 0.057 0.000 0.215 289 L C 2.162 179.181 176.870 0.249 0.000 1.119 289 L CA 1.179 56.191 54.840 0.288 0.000 0.790 289 L CB -0.302 41.869 42.059 0.187 0.000 0.919 289 L HN 0.351 nan 8.230 nan 0.000 0.443 290 K N -0.545 119.989 120.400 0.223 0.000 2.426 290 K HA -0.062 4.293 4.320 0.057 0.000 0.193 290 K C 1.977 178.690 176.600 0.189 0.000 1.028 290 K CA -0.028 56.363 56.287 0.174 0.000 1.047 290 K CB 0.187 32.764 32.500 0.128 0.000 0.821 290 K HN -0.006 nan 8.250 nan 0.000 0.513 291 R N 1.918 122.573 120.500 0.258 0.000 2.066 291 R HA -0.075 4.299 4.340 0.057 0.000 0.232 291 R C 0.101 176.547 176.300 0.244 0.000 1.131 291 R CA 1.490 57.723 56.100 0.223 0.000 0.955 291 R CB 0.100 30.512 30.300 0.187 0.000 0.851 291 R HN -0.097 nan 8.270 nan 0.000 0.432 292 E N 0.131 120.553 120.200 0.371 0.000 2.675 292 E HA 0.334 4.718 4.350 0.057 0.000 0.236 292 E C -2.603 174.154 176.600 0.262 0.000 1.059 292 E CA -2.897 53.662 56.400 0.265 0.000 0.775 292 E CB 1.118 30.965 29.700 0.245 0.000 1.356 292 E HN 0.019 nan 8.360 nan 0.000 0.403 293 P HA 0.021 nan 4.420 nan 0.000 0.268 293 P C -0.039 177.388 177.300 0.212 0.000 1.208 293 P CA -0.284 62.920 63.100 0.175 0.000 0.777 293 P CB 0.433 32.203 31.700 0.118 0.000 0.875 294 I N 4.837 125.547 120.570 0.233 0.000 2.943 294 I HA -0.090 4.115 4.170 0.057 0.000 0.296 294 I C -1.062 175.198 176.117 0.238 0.000 1.220 294 I CA -0.750 60.730 61.300 0.301 0.000 1.409 294 I CB -0.269 37.872 38.000 0.236 0.000 1.374 294 I HN 0.354 nan 8.210 nan 0.000 0.545 295 P HA -0.002 nan 4.420 nan 0.000 0.245 295 P C 0.498 177.906 177.300 0.179 0.000 1.206 295 P CA 0.627 63.833 63.100 0.177 0.000 0.781 295 P CB 0.679 32.455 31.700 0.126 0.000 0.994 296 T N -0.550 114.135 114.554 0.217 0.000 2.853 296 T HA 0.276 4.661 4.350 0.057 0.000 0.311 296 T C -1.067 173.676 174.700 0.071 0.000 1.307 296 T CA -0.717 61.462 62.100 0.131 0.000 1.019 296 T CB 0.553 69.508 68.868 0.145 0.000 1.264 296 T HN -0.306 nan 8.240 nan 0.000 0.497 297 N N 2.211 120.919 118.700 0.014 0.000 2.365 297 N HA 0.273 5.047 4.740 0.057 0.000 0.265 297 N C -0.718 174.744 175.510 -0.080 0.000 1.288 297 N CA 0.168 53.204 53.050 -0.024 0.000 0.869 297 N CB 0.154 38.620 38.487 -0.035 0.000 1.071 297 N HN 0.518 nan 8.380 nan 0.000 0.480 298 L N 2.117 123.290 121.223 -0.084 0.000 2.410 298 L HA 0.428 4.803 4.340 0.057 0.000 0.270 298 L C -0.518 176.266 176.870 -0.144 0.000 0.983 298 L CA -0.398 54.346 54.840 -0.159 0.000 0.822 298 L CB 1.943 43.909 42.059 -0.155 0.000 1.285 298 L HN 0.357 nan 8.230 nan 0.000 0.409 299 T N 4.728 119.170 114.554 -0.187 0.000 2.771 299 T HA 0.636 5.021 4.350 0.057 0.000 0.291 299 T C -0.201 174.361 174.700 -0.229 0.000 0.954 299 T CA -0.243 61.721 62.100 -0.227 0.000 1.045 299 T CB 1.008 69.730 68.868 -0.243 0.000 0.917 299 T HN 0.601 nan 8.240 nan 0.000 0.484 300 V N 1.137 120.860 119.914 -0.318 0.000 3.126 300 V HA 0.799 4.953 4.120 0.057 0.000 0.314 300 V C -1.794 174.003 176.094 -0.494 0.000 1.138 300 V CA -1.317 60.845 62.300 -0.230 0.000 1.034 300 V CB 1.601 33.381 31.823 -0.071 0.000 1.075 300 V HN 0.786 nan 8.190 nan 0.000 0.442 301 Y N 0.660 120.927 120.300 -0.054 0.000 2.406 301 Y HA 0.793 5.380 4.550 0.061 0.000 0.340 301 Y C 0.076 175.918 175.900 -0.096 0.000 0.975 301 Y CA -0.599 57.463 58.100 -0.063 0.000 1.056 301 Y CB 2.160 40.597 38.460 -0.038 0.000 1.210 301 Y HN 0.831 nan 8.280 nan 0.000 0.448 302 R N 3.077 123.571 120.500 -0.010 0.000 2.561 302 R HA 0.526 4.900 4.340 0.057 0.000 0.297 302 R C -1.071 175.176 176.300 -0.087 0.000 0.969 302 R CA -0.875 55.161 56.100 -0.106 0.000 0.879 302 R CB 1.055 31.232 30.300 -0.205 0.000 1.178 302 R HN 0.665 nan 8.270 nan 0.000 0.445 303 R N 2.670 123.069 120.500 -0.169 0.000 2.220 303 R HA 0.211 4.585 4.340 0.057 0.000 0.340 303 R C -0.666 175.532 176.300 -0.169 0.000 1.076 303 R CA -0.271 55.750 56.100 -0.132 0.000 0.920 303 R CB 1.430 31.672 30.300 -0.096 0.000 1.062 303 R HN 0.557 nan 8.270 nan 0.000 0.469 304 S N 0.921 116.616 115.700 -0.009 0.000 2.562 304 S HA 0.385 4.889 4.470 0.057 0.000 0.275 304 S C 0.636 175.316 174.600 0.133 0.000 1.281 304 S CA -0.642 57.609 58.200 0.086 0.000 1.045 304 S CB 1.760 65.134 63.200 0.289 0.000 0.962 304 S HN 0.686 nan 8.310 nan 0.000 0.503 305 G N 2.245 111.118 108.800 0.121 0.000 2.537 305 G HA2 0.366 4.361 3.960 0.057 0.000 0.273 305 G HA3 0.366 4.361 3.960 0.057 0.000 0.273 305 G C -1.560 173.398 174.900 0.098 0.000 1.189 305 G CA -1.434 43.734 45.100 0.113 0.000 0.881 305 G HN 0.438 nan 8.290 nan 0.000 0.535 306 P HA -0.148 nan 4.420 nan 0.000 0.218 306 P C 1.234 178.547 177.300 0.021 0.000 1.148 306 P CA 1.133 64.118 63.100 -0.191 0.000 0.822 306 P CB 0.281 31.527 31.700 -0.757 0.000 0.784 307 Q N 0.542 120.339 119.800 -0.004 0.000 2.181 307 Q HA -0.164 4.211 4.340 0.057 0.000 0.205 307 Q C 2.070 178.065 176.000 -0.007 0.000 0.980 307 Q CA 1.425 57.235 55.803 0.012 0.000 0.862 307 Q CB -0.900 27.843 28.738 0.008 0.000 0.905 307 Q HN 0.455 nan 8.270 nan 0.000 0.429 308 E N -0.731 119.453 120.200 -0.027 0.000 2.333 308 E HA -0.119 4.266 4.350 0.057 0.000 0.198 308 E C 0.256 176.529 176.600 -0.545 0.000 1.007 308 E CA 0.651 56.882 56.400 -0.282 0.000 0.845 308 E CB 0.058 29.624 29.700 -0.224 0.000 0.766 308 E HN 0.368 nan 8.360 nan 0.000 0.507 309 F N -0.885 119.002 119.950 -0.105 0.000 2.698 309 F HA 0.312 4.880 4.527 0.068 0.000 0.304 309 F C 1.218 177.161 175.800 0.238 0.000 1.108 309 F CA 0.067 58.032 58.000 -0.057 0.000 1.263 309 F CB 1.398 40.368 39.000 -0.050 0.000 1.013 309 F HN -0.021 nan 8.300 nan 0.000 0.532 310 G N 1.111 110.050 108.800 0.231 0.000 2.147 310 G HA2 -0.277 3.718 3.960 0.057 0.000 0.244 310 G HA3 -0.277 3.718 3.960 0.057 0.000 0.244 310 G C -0.074 174.925 174.900 0.165 0.000 1.005 310 G CA 0.138 45.349 45.100 0.185 0.000 0.713 310 G HN 0.312 nan 8.290 nan 0.000 0.515 311 L N -0.375 120.938 121.223 0.150 0.000 2.299 311 L HA 0.916 5.290 4.340 0.057 0.000 0.268 311 L C 0.959 177.800 176.870 -0.047 0.000 1.012 311 L CA -0.449 54.431 54.840 0.067 0.000 0.816 311 L CB 2.021 44.131 42.059 0.086 0.000 1.355 311 L HN 0.373 nan 8.230 nan 0.000 0.457 312 T N -3.265 111.231 114.554 -0.098 0.000 2.888 312 T HA 0.442 4.827 4.350 0.057 0.000 0.288 312 T C 0.819 175.387 174.700 -0.221 0.000 1.063 312 T CA -0.825 61.197 62.100 -0.131 0.000 1.010 312 T CB 1.020 69.861 68.868 -0.045 0.000 1.214 312 T HN 0.411 nan 8.240 nan 0.000 0.533 313 L N 0.302 121.435 121.223 -0.149 0.000 2.191 313 L HA -0.027 4.348 4.340 0.057 0.000 0.212 313 L C 2.489 179.403 176.870 0.072 0.000 1.103 313 L CA 1.399 56.218 54.840 -0.036 0.000 0.769 313 L CB -0.706 41.372 42.059 0.032 0.000 0.908 313 L HN 0.840 nan 8.230 nan 0.000 0.438 314 T N -2.284 112.286 114.554 0.027 0.000 3.107 314 T HA 0.057 4.442 4.350 0.057 0.000 0.249 314 T C 0.907 175.628 174.700 0.035 0.000 1.096 314 T CA -0.058 62.063 62.100 0.036 0.000 1.012 314 T CB 0.031 68.912 68.868 0.021 0.000 0.977 314 T HN 0.072 nan 8.240 nan 0.000 0.527 315 S N 3.517 119.237 115.700 0.034 0.000 2.515 315 S HA 0.106 4.610 4.470 0.057 0.000 0.285 315 S C -1.382 173.245 174.600 0.046 0.000 1.265 315 S CA -0.965 57.259 58.200 0.041 0.000 1.079 315 S CB 1.097 64.322 63.200 0.042 0.000 0.877 315 S HN 0.194 nan 8.310 nan 0.000 0.493 316 P HA -0.102 nan 4.420 nan 0.000 0.218 316 P C 0.801 178.091 177.300 -0.016 0.000 1.148 316 P CA 0.913 64.014 63.100 0.002 0.000 0.822 316 P CB 0.150 31.855 31.700 0.009 0.000 0.784 317 E N -2.204 118.010 120.200 0.023 0.000 2.338 317 E HA -0.176 4.208 4.350 0.057 0.000 0.197 317 E C 1.479 178.025 176.600 -0.090 0.000 1.007 317 E CA 0.660 57.086 56.400 0.043 0.000 0.849 317 E CB -0.928 28.856 29.700 0.140 0.000 0.774 317 E HN 0.348 nan 8.360 nan 0.000 0.506 318 Y N 1.134 121.234 120.300 -0.334 0.000 2.546 318 Y HA 0.017 4.601 4.550 0.056 0.000 0.287 318 Y C 0.169 175.486 175.900 -0.971 0.000 1.158 318 Y CA 0.122 57.803 58.100 -0.698 0.000 1.307 318 Y CB 0.177 38.438 38.460 -0.331 0.000 1.036 318 Y HN -0.164 nan 8.280 nan 0.000 0.532 319 D N 0.255 120.297 120.400 -0.596 0.000 2.435 319 D HA -0.002 4.672 4.640 0.057 0.000 0.230 319 D C 0.064 176.113 176.300 -0.418 0.000 1.215 319 D CA -0.051 53.658 54.000 -0.484 0.000 0.947 319 D CB -0.537 40.131 40.800 -0.220 0.000 1.048 319 D HN 0.084 nan 8.370 nan 0.000 0.512 320 F N 1.675 121.479 119.950 -0.244 0.000 2.802 320 F HA 0.073 4.633 4.527 0.054 0.000 0.300 320 F C 1.767 177.468 175.800 -0.165 0.000 1.168 320 F CA -0.132 57.738 58.000 -0.216 0.000 1.433 320 F CB -0.433 38.377 39.000 -0.316 0.000 1.115 320 F HN 0.274 nan 8.300 nan 0.000 0.582 321 N N 0.623 119.305 118.700 -0.030 0.000 2.453 321 N HA -0.102 4.672 4.740 0.057 0.000 0.183 321 N C 0.232 175.735 175.510 -0.011 0.000 1.041 321 N CA 0.725 53.756 53.050 -0.032 0.000 0.900 321 N CB -0.130 38.324 38.487 -0.056 0.000 0.961 321 N HN 0.237 nan 8.380 nan 0.000 0.443 322 K N 0.654 121.051 120.400 -0.005 0.000 2.234 322 K HA 0.170 4.524 4.320 0.057 0.000 0.277 322 K C 0.477 177.102 176.600 0.042 0.000 1.038 322 K CA -0.505 55.788 56.287 0.011 0.000 0.888 322 K CB 1.659 34.159 32.500 0.001 0.000 1.091 322 K HN -0.153 nan 8.250 nan 0.000 0.467 323 L N 3.121 124.365 121.223 0.036 0.000 2.079 323 L HA -0.250 4.125 4.340 0.057 0.000 0.210 323 L C 2.493 179.400 176.870 0.062 0.000 1.081 323 L CA 1.710 56.576 54.840 0.044 0.000 0.752 323 L CB -0.561 41.516 42.059 0.030 0.000 0.896 323 L HN 0.723 nan 8.230 nan 0.000 0.433 324 E N -0.787 119.447 120.200 0.056 0.000 2.160 324 E HA -0.252 4.132 4.350 0.057 0.000 0.195 324 E C 1.462 178.123 176.600 0.102 0.000 0.991 324 E CA 1.510 57.948 56.400 0.064 0.000 0.810 324 E CB -0.645 29.082 29.700 0.046 0.000 0.742 324 E HN 0.538 nan 8.360 nan 0.000 0.466 325 N N 1.070 119.843 118.700 0.121 0.000 2.216 325 N HA 0.011 4.785 4.740 0.057 0.000 0.183 325 N C 2.166 177.874 175.510 0.330 0.000 1.017 325 N CA 0.870 54.039 53.050 0.199 0.000 0.861 325 N CB -0.181 38.382 38.487 0.127 0.000 0.986 325 N HN 0.294 nan 8.380 nan 0.000 0.428 326 I N 1.223 121.943 120.570 0.250 0.000 2.202 326 I HA -0.228 3.977 4.170 0.057 0.000 0.242 326 I C 1.546 177.767 176.117 0.173 0.000 1.091 326 I CA 1.072 62.471 61.300 0.164 0.000 1.368 326 I CB -0.259 37.764 38.000 0.039 0.000 1.058 326 I HN -0.044 nan 8.210 nan 0.000 0.410 327 D N 1.350 121.828 120.400 0.130 0.000 2.116 327 D HA -0.202 4.473 4.640 0.057 0.000 0.193 327 D C 2.241 178.615 176.300 0.124 0.000 0.998 327 D CA 1.837 55.899 54.000 0.102 0.000 0.836 327 D CB -0.245 40.596 40.800 0.069 0.000 0.951 327 D HN 0.369 nan 8.370 nan 0.000 0.449 328 A N -0.063 122.850 122.820 0.154 0.000 1.930 328 A HA -0.134 4.220 4.320 0.057 0.000 0.217 328 A C 2.140 179.843 177.584 0.198 0.000 1.175 328 A CA 0.878 53.002 52.037 0.145 0.000 0.627 328 A CB -0.930 18.158 19.000 0.146 0.000 0.815 328 A HN 0.235 nan 8.150 nan 0.000 0.443 329 F N 0.686 120.739 119.950 0.171 0.000 2.102 329 F HA -0.131 4.444 4.527 0.079 0.000 0.298 329 F C 2.255 178.186 175.800 0.218 0.000 1.105 329 F CA 2.078 60.230 58.000 0.253 0.000 1.239 329 F CB -0.066 39.072 39.000 0.231 0.000 0.991 329 F HN 0.096 nan 8.300 nan 0.000 0.474 330 K N -0.607 119.972 120.400 0.298 0.000 2.026 330 K HA -0.195 4.159 4.320 0.057 0.000 0.208 330 K C 2.417 179.066 176.600 0.082 0.000 1.048 330 K CA 1.521 57.919 56.287 0.185 0.000 0.929 330 K CB -0.662 31.923 32.500 0.142 0.000 0.713 330 K HN 0.224 nan 8.250 nan 0.000 0.439 331 S N 1.156 116.884 115.700 0.045 0.000 2.370 331 S HA -0.194 4.310 4.470 0.057 0.000 0.226 331 S C 1.983 176.525 174.600 -0.096 0.000 1.033 331 S CA 1.542 59.733 58.200 -0.015 0.000 1.011 331 S CB -0.035 63.157 63.200 -0.013 0.000 0.852 331 S HN 0.237 nan 8.310 nan 0.000 0.457 332 K N -1.448 118.842 120.400 -0.183 0.000 2.103 332 K HA -0.060 4.294 4.320 0.057 0.000 0.204 332 K C 1.530 177.785 176.600 -0.575 0.000 1.052 332 K CA 1.415 57.427 56.287 -0.459 0.000 0.945 332 K CB -0.128 31.972 32.500 -0.666 0.000 0.722 332 K HN 0.558 nan 8.250 nan 0.000 0.443 333 W N 0.934 122.131 121.300 -0.172 0.000 2.866 333 W HA 0.200 4.836 4.660 -0.039 0.000 0.258 333 W C -0.008 176.494 176.519 -0.028 0.000 1.183 333 W CA -0.661 56.603 57.345 -0.135 0.000 1.451 333 W CB 0.521 29.805 29.460 -0.294 0.000 0.959 333 W HN -0.132 nan 8.180 nan 0.000 0.622 334 E N 0.652 120.971 120.200 0.197 0.000 2.417 334 E HA 0.232 4.617 4.350 0.057 0.000 0.261 334 E C 1.071 177.745 176.600 0.124 0.000 1.000 334 E CA 1.089 57.589 56.400 0.167 0.000 0.919 334 E CB 0.446 30.234 29.700 0.147 0.000 0.955 334 E HN 0.333 nan 8.360 nan 0.000 0.455 335 G N 2.848 111.724 108.800 0.127 0.000 2.179 335 G HA2 -0.237 3.758 3.960 0.057 0.000 0.260 335 G HA3 -0.237 3.758 3.960 0.057 0.000 0.260 335 G C 0.146 175.090 174.900 0.074 0.000 0.977 335 G CA -0.019 45.135 45.100 0.089 0.000 0.641 335 G HN 0.426 nan 8.290 nan 0.000 0.533 336 Q N -0.136 119.729 119.800 0.109 0.000 2.241 336 Q HA 0.779 5.153 4.340 0.057 0.000 0.262 336 Q C 0.201 176.304 176.000 0.170 0.000 1.014 336 Q CA -0.108 55.758 55.803 0.104 0.000 0.885 336 Q CB 1.587 30.359 28.738 0.057 0.000 1.311 336 Q HN 0.893 nan 8.270 nan 0.000 0.461 337 A N 1.274 124.180 122.820 0.143 0.000 2.301 337 A HA 0.502 4.856 4.320 0.057 0.000 0.298 337 A C -0.759 176.973 177.584 0.247 0.000 1.185 337 A CA -0.464 51.666 52.037 0.156 0.000 0.830 337 A CB 0.160 19.204 19.000 0.073 0.000 1.112 337 A HN 0.513 nan 8.150 nan 0.000 0.508 338 L N 2.861 124.235 121.223 0.253 0.000 2.272 338 L HA 0.578 4.953 4.340 0.057 0.000 0.289 338 L C -0.165 176.815 176.870 0.183 0.000 1.032 338 L CA 0.431 55.374 54.840 0.173 0.000 0.810 338 L CB 1.391 43.446 42.059 -0.006 0.000 1.205 338 L HN 0.504 nan 8.230 nan 0.000 0.422 339 S N 4.424 120.149 115.700 0.043 0.000 2.475 339 S HA 0.554 5.059 4.470 0.057 0.000 0.298 339 S C -1.173 173.386 174.600 -0.068 0.000 1.119 339 S CA -0.191 58.034 58.200 0.041 0.000 1.085 339 S CB 0.844 64.041 63.200 -0.005 0.000 1.028 339 S HN 0.472 nan 8.310 nan 0.000 0.489 340 Y N 3.066 123.381 120.300 0.024 0.000 2.345 340 Y HA 0.314 4.899 4.550 0.058 0.000 0.331 340 Y C -1.647 174.237 175.900 -0.026 0.000 0.959 340 Y CA -1.969 56.144 58.100 0.021 0.000 1.204 340 Y CB 1.658 40.184 38.460 0.109 0.000 1.135 340 Y HN 0.514 nan 8.280 nan 0.000 0.477 341 P HA -0.123 nan 4.420 nan 0.000 0.221 341 P C -0.297 177.042 177.300 0.065 0.000 1.150 341 P CA 1.054 64.172 63.100 0.030 0.000 0.800 341 P CB 0.309 32.011 31.700 0.004 0.000 0.787 342 N N 0.069 118.850 118.700 0.135 0.000 2.434 342 N HA 0.064 4.839 4.740 0.057 0.000 0.266 342 N C -0.262 175.320 175.510 0.121 0.000 1.223 342 N CA -0.608 52.540 53.050 0.164 0.000 0.972 342 N CB 0.284 38.930 38.487 0.266 0.000 1.207 342 N HN -0.160 nan 8.380 nan 0.000 0.525 343 F N -0.263 119.850 119.950 0.273 0.000 2.506 343 F HA 0.232 4.799 4.527 0.067 0.000 0.351 343 F C 0.513 176.397 175.800 0.139 0.000 1.136 343 F CA -0.312 57.803 58.000 0.191 0.000 1.298 343 F CB 0.277 39.352 39.000 0.125 0.000 1.145 343 F HN 0.270 nan 8.300 nan 0.000 0.593 344 I N 1.908 122.601 120.570 0.204 0.000 2.354 344 I HA 0.168 4.373 4.170 0.057 0.000 0.286 344 I C -0.024 176.083 176.117 -0.018 0.000 1.007 344 I CA -0.209 61.075 61.300 -0.027 0.000 1.167 344 I CB 1.375 39.220 38.000 -0.258 0.000 1.320 344 I HN 0.436 nan 8.210 nan 0.000 0.458 345 S N 4.856 120.538 115.700 -0.030 0.000 2.474 345 S HA 0.631 5.135 4.470 0.057 0.000 0.276 345 S C 0.138 174.669 174.600 -0.115 0.000 1.227 345 S CA -0.268 57.897 58.200 -0.058 0.000 1.050 345 S CB 0.019 63.177 63.200 -0.070 0.000 0.939 345 S HN 0.771 nan 8.310 nan 0.000 0.490 346 T N 1.429 115.932 114.554 -0.085 0.000 2.864 346 T HA 0.725 5.109 4.350 0.057 0.000 0.289 346 T C -0.440 174.261 174.700 0.003 0.000 1.082 346 T CA -0.823 61.236 62.100 -0.068 0.000 1.009 346 T CB 1.596 70.417 68.868 -0.080 0.000 1.234 346 T HN 0.506 nan 8.240 nan 0.000 0.526 347 S N -0.553 115.187 115.700 0.068 0.000 2.542 347 S HA 0.485 4.989 4.470 0.057 0.000 0.293 347 S C 0.935 175.659 174.600 0.207 0.000 1.089 347 S CA -0.890 57.399 58.200 0.148 0.000 0.961 347 S CB 0.685 63.979 63.200 0.156 0.000 1.062 347 S HN 0.841 nan 8.310 nan 0.000 0.483 348 I N 2.066 122.779 120.570 0.239 0.000 3.001 348 I HA 0.362 4.567 4.170 0.057 0.000 0.268 348 I C 1.004 177.231 176.117 0.184 0.000 1.267 348 I CA 0.185 61.619 61.300 0.224 0.000 1.472 348 I CB -0.916 37.179 38.000 0.159 0.000 1.089 348 I HN 0.458 nan 8.210 nan 0.000 0.468 349 G N 0.372 109.215 108.800 0.071 0.000 2.388 349 G HA2 0.464 4.458 3.960 0.057 0.000 0.330 349 G HA3 0.464 4.458 3.960 0.057 0.000 0.330 349 G C 0.572 175.299 174.900 -0.287 0.000 1.142 349 G CA 0.075 45.096 45.100 -0.131 0.000 0.908 349 G HN 0.254 nan 8.290 nan 0.000 0.473 350 S N 0.228 115.503 115.700 -0.708 0.000 2.524 350 S HA 0.044 4.548 4.470 0.057 0.000 0.216 350 S C 1.204 175.461 174.600 -0.572 0.000 0.987 350 S CA 0.426 57.951 58.200 -1.125 0.000 0.909 350 S CB -0.541 61.576 63.200 -1.806 0.000 0.781 350 S HN 1.117 nan 8.310 nan 0.000 0.521 351 V N 1.138 120.810 119.914 -0.404 0.000 2.999 351 V HA 0.298 4.453 4.120 0.057 0.000 0.307 351 V C 0.482 176.416 176.094 -0.267 0.000 1.084 351 V CA -0.938 61.181 62.300 -0.302 0.000 1.155 351 V CB -0.245 31.453 31.823 -0.209 0.000 0.975 351 V HN 0.296 nan 8.190 nan 0.000 0.490 352 N N 3.070 121.534 118.700 -0.394 0.000 2.453 352 N HA 0.342 5.116 4.740 0.057 0.000 0.253 352 N C -0.501 174.661 175.510 -0.580 0.000 1.252 352 N CA -0.113 52.606 53.050 -0.551 0.000 0.917 352 N CB 0.534 38.489 38.487 -0.887 0.000 1.117 352 N HN 0.750 nan 8.380 nan 0.000 0.442 353 M N 0.577 120.021 119.600 -0.260 0.000 2.550 353 M HA 0.177 4.692 4.480 0.057 0.000 0.292 353 M C 1.257 177.700 176.300 0.238 0.000 1.221 353 M CA -0.618 54.736 55.300 0.089 0.000 0.873 353 M CB 0.970 33.662 32.600 0.154 0.000 1.727 353 M HN 0.590 nan 8.290 nan 0.000 0.459 354 S N 1.644 117.555 115.700 0.352 0.000 2.374 354 S HA -0.157 4.347 4.470 0.057 0.000 0.227 354 S C 1.630 176.251 174.600 0.034 0.000 1.037 354 S CA 2.302 60.642 58.200 0.233 0.000 1.024 354 S CB -0.025 63.264 63.200 0.148 0.000 0.861 354 S HN 0.759 nan 8.310 nan 0.000 0.456 355 A N -0.286 122.457 122.820 -0.128 0.000 2.024 355 A HA 0.090 4.444 4.320 0.057 0.000 0.220 355 A C 0.995 178.072 177.584 -0.846 0.000 1.164 355 A CA 1.259 52.969 52.037 -0.544 0.000 0.643 355 A CB -0.484 18.051 19.000 -0.775 0.000 0.806 355 A HN 0.649 nan 8.150 nan 0.000 0.451 356 F N -2.098 117.899 119.950 0.079 0.000 2.790 356 F HA 0.503 5.068 4.527 0.062 0.000 0.371 356 F C 1.589 177.427 175.800 0.063 0.000 1.293 356 F CA -0.460 57.580 58.000 0.067 0.000 1.205 356 F CB -0.341 38.689 39.000 0.050 0.000 1.047 356 F HN 0.137 nan 8.300 nan 0.000 0.510 357 A N 0.398 123.328 122.820 0.183 0.000 1.948 357 A HA -0.174 4.181 4.320 0.057 0.000 0.220 357 A C 2.231 179.907 177.584 0.154 0.000 1.177 357 A CA 1.712 53.870 52.037 0.201 0.000 0.636 357 A CB -0.140 19.023 19.000 0.272 0.000 0.815 357 A HN 0.177 nan 8.150 nan 0.000 0.449 358 K N -0.466 120.022 120.400 0.147 0.000 2.367 358 K HA 0.124 4.478 4.320 0.057 0.000 0.194 358 K C 0.172 176.846 176.600 0.123 0.000 1.027 358 K CA -0.115 56.242 56.287 0.116 0.000 1.075 358 K CB 0.235 32.801 32.500 0.110 0.000 0.845 358 K HN 0.454 nan 8.250 nan 0.000 0.529 359 R N 1.468 122.068 120.500 0.166 0.000 2.522 359 R HA 0.044 4.418 4.340 0.057 0.000 0.284 359 R C 0.857 177.214 176.300 0.094 0.000 1.032 359 R CA 0.453 56.663 56.100 0.183 0.000 1.049 359 R CB 0.384 30.800 30.300 0.194 0.000 0.956 359 R HN 0.021 nan 8.270 nan 0.000 0.422 360 K N 2.041 122.510 120.400 0.115 0.000 2.358 360 K HA 0.211 4.565 4.320 0.057 0.000 0.197 360 K C 0.154 176.709 176.600 -0.074 0.000 1.025 360 K CA 0.448 56.718 56.287 -0.029 0.000 1.104 360 K CB 0.494 32.914 32.500 -0.134 0.000 0.855 360 K HN 0.445 nan 8.250 nan 0.000 0.531 361 I N 1.649 122.209 120.570 -0.015 0.000 2.410 361 I HA 0.163 4.367 4.170 0.057 0.000 0.286 361 I C -0.776 175.308 176.117 -0.056 0.000 1.009 361 I CA -0.997 60.224 61.300 -0.131 0.000 1.111 361 I CB 2.084 39.968 38.000 -0.194 0.000 1.262 361 I HN -0.313 nan 8.210 nan 0.000 0.443 362 V N 6.948 126.813 119.914 -0.082 0.000 2.348 362 V HA 0.235 4.389 4.120 0.057 0.000 0.270 362 V C -0.070 176.015 176.094 -0.015 0.000 1.037 362 V CA -0.584 61.705 62.300 -0.018 0.000 0.872 362 V CB 1.385 33.199 31.823 -0.015 0.000 1.002 362 V HN 0.409 nan 8.190 nan 0.000 0.464 363 L N 6.552 127.774 121.223 -0.002 0.000 2.283 363 L HA 0.420 4.795 4.340 0.057 0.000 0.287 363 L C 0.363 177.169 176.870 -0.106 0.000 1.073 363 L CA 0.247 55.059 54.840 -0.046 0.000 0.822 363 L CB 0.457 42.462 42.059 -0.089 0.000 1.186 363 L HN 0.628 nan 8.230 nan 0.000 0.436 364 R N 6.157 126.585 120.500 -0.119 0.000 2.233 364 R HA 0.503 4.877 4.340 0.057 0.000 0.334 364 R C -1.174 174.965 176.300 -0.267 0.000 1.037 364 R CA -0.413 55.528 56.100 -0.265 0.000 0.920 364 R CB 0.266 30.495 30.300 -0.118 0.000 1.137 364 R HN 0.688 nan 8.270 nan 0.000 0.492 365 I N 3.217 123.587 120.570 -0.333 0.000 2.354 365 I HA 0.212 4.417 4.170 0.057 0.000 0.292 365 I C 0.042 176.063 176.117 -0.161 0.000 0.989 365 I CA -0.618 60.566 61.300 -0.194 0.000 1.188 365 I CB 2.261 40.146 38.000 -0.192 0.000 1.342 365 I HN 0.452 nan 8.210 nan 0.000 0.457 366 T N 7.161 121.669 114.554 -0.077 0.000 2.743 366 T HA 0.486 4.870 4.350 0.057 0.000 0.293 366 T C 0.063 174.758 174.700 -0.010 0.000 0.945 366 T CA -0.215 61.847 62.100 -0.063 0.000 1.030 366 T CB 0.251 69.087 68.868 -0.053 0.000 0.912 366 T HN 0.261 nan 8.240 nan 0.000 0.483 367 I N 6.368 126.928 120.570 -0.016 0.000 2.297 367 I HA 0.269 4.473 4.170 0.057 0.000 0.291 367 I C -2.166 173.953 176.117 0.005 0.000 1.033 367 I CA -2.559 58.749 61.300 0.014 0.000 1.253 367 I CB 1.059 39.076 38.000 0.028 0.000 1.396 367 I HN 0.288 nan 8.210 nan 0.000 0.476 368 P HA 0.013 nan 4.420 nan 0.000 0.268 368 P C -0.474 176.840 177.300 0.023 0.000 1.205 368 P CA -0.482 62.620 63.100 0.002 0.000 0.771 368 P CB 0.510 32.205 31.700 -0.008 0.000 0.858 369 K N 2.217 122.634 120.400 0.029 0.000 2.550 369 K HA 0.136 4.490 4.320 0.057 0.000 0.280 369 K C 1.151 177.780 176.600 0.047 0.000 0.987 369 K CA 1.216 57.534 56.287 0.052 0.000 1.048 369 K CB -0.738 31.789 32.500 0.045 0.000 0.879 369 K HN 0.770 nan 8.250 nan 0.000 0.491 370 G N 2.014 110.853 108.800 0.066 0.000 2.175 370 G HA2 -0.245 3.749 3.960 0.057 0.000 0.244 370 G HA3 -0.245 3.749 3.960 0.057 0.000 0.244 370 G C -0.124 174.809 174.900 0.055 0.000 0.982 370 G CA 0.215 45.349 45.100 0.057 0.000 0.641 370 G HN 0.639 nan 8.290 nan 0.000 0.527 371 S N 2.260 117.993 115.700 0.055 0.000 2.576 371 S HA 0.507 5.011 4.470 0.057 0.000 0.276 371 S C -1.890 172.750 174.600 0.067 0.000 1.339 371 S CA -0.648 57.577 58.200 0.042 0.000 1.039 371 S CB 1.283 64.500 63.200 0.029 0.000 0.902 371 S HN 0.258 nan 8.310 nan 0.000 0.516 372 P HA 0.413 nan 4.420 nan 0.000 0.267 372 P C 0.088 177.429 177.300 0.068 0.000 1.200 372 P CA 0.298 63.447 63.100 0.082 0.000 0.772 372 P CB 0.361 32.109 31.700 0.080 0.000 0.855 373 G N -0.132 108.701 108.800 0.054 0.000 2.358 373 G HA2 0.541 4.535 3.960 0.057 0.000 0.303 373 G HA3 0.541 4.535 3.960 0.057 0.000 0.303 373 G C -2.135 172.620 174.900 -0.241 0.000 1.537 373 G CA 0.081 45.153 45.100 -0.047 0.000 0.928 373 G HN 0.546 nan 8.290 nan 0.000 0.656 374 A N -0.452 122.051 122.820 -0.529 0.000 2.547 374 A HA 0.678 5.032 4.320 0.057 0.000 0.297 374 A C -1.544 175.440 177.584 -1.000 0.000 1.056 374 A CA -0.622 50.683 52.037 -1.220 0.000 0.688 374 A CB 1.495 19.468 19.000 -1.712 0.000 1.282 374 A HN 1.910 nan 8.150 nan 0.000 0.400 375 Y N 3.595 123.043 120.300 -1.421 0.000 2.613 375 Y HA 0.341 4.924 4.550 0.056 0.000 0.354 375 Y C 0.780 176.406 175.900 -0.457 0.000 1.063 375 Y CA -0.338 57.379 58.100 -0.639 0.000 1.384 375 Y CB 0.181 38.429 38.460 -0.353 0.000 1.199 375 Y HN 0.583 nan 8.280 nan 0.000 0.517 376 L N 2.638 123.506 121.223 -0.593 0.000 2.217 376 L HA -0.129 4.246 4.340 0.057 0.000 0.211 376 L C 1.826 178.499 176.870 -0.328 0.000 1.107 376 L CA 0.897 55.514 54.840 -0.372 0.000 0.783 376 L CB -0.317 41.592 42.059 -0.251 0.000 0.919 376 L HN 0.522 nan 8.230 nan 0.000 0.442 377 S N 0.270 115.569 115.700 -0.668 0.000 2.603 377 S HA 0.023 4.527 4.470 0.057 0.000 0.229 377 S C 1.983 176.492 174.600 -0.152 0.000 0.972 377 S CA 0.681 58.587 58.200 -0.490 0.000 0.935 377 S CB 0.009 62.807 63.200 -0.669 0.000 0.769 377 S HN 0.448 nan 8.310 nan 0.000 0.536 378 A N 0.982 123.809 122.820 0.011 0.000 2.119 378 A HA 0.208 4.562 4.320 0.057 0.000 0.217 378 A C 0.782 178.452 177.584 0.143 0.000 1.153 378 A CA 0.398 52.571 52.037 0.227 0.000 0.692 378 A CB -0.291 18.920 19.000 0.352 0.000 0.799 378 A HN 0.479 nan 8.150 nan 0.000 0.458 379 I N 2.462 123.090 120.570 0.097 0.000 2.301 379 I HA 0.201 4.405 4.170 0.057 0.000 0.292 379 I C -2.159 173.980 176.117 0.037 0.000 1.046 379 I CA -2.123 59.230 61.300 0.089 0.000 1.282 379 I CB 1.240 39.308 38.000 0.114 0.000 1.409 379 I HN 0.089 nan 8.210 nan 0.000 0.484 380 P HA 0.272 nan 4.420 nan 0.000 0.271 380 P C 0.312 177.618 177.300 0.009 0.000 1.216 380 P CA 0.335 63.444 63.100 0.016 0.000 0.771 380 P CB 1.581 33.294 31.700 0.023 0.000 0.864 381 G N 1.109 109.906 108.800 -0.004 0.000 1.969 381 G HA2 0.159 4.153 3.960 0.057 0.000 0.055 381 G HA3 0.159 4.153 3.960 0.057 0.000 0.055 381 G C -0.757 174.137 174.900 -0.011 0.000 0.734 381 G CA 0.085 45.184 45.100 -0.002 0.000 1.109 381 G HN 0.408 nan 8.290 nan 0.000 0.348 382 Y N 0.709 121.004 120.300 -0.007 0.000 2.480 382 Y HA 0.792 5.376 4.550 0.057 0.000 0.356 382 Y C 1.095 176.983 175.900 -0.021 0.000 0.922 382 Y CA 0.634 58.729 58.100 -0.010 0.000 1.146 382 Y CB 0.386 38.852 38.460 0.009 0.000 1.185 382 Y HN 1.527 nan 8.280 nan 0.000 0.624 383 A N 0.706 123.494 122.820 -0.053 0.000 2.337 383 A HA 0.519 4.873 4.320 0.057 0.000 0.227 383 A C 1.600 179.109 177.584 -0.124 0.000 1.259 383 A CA 0.503 52.492 52.037 -0.080 0.000 0.870 383 A CB -0.872 18.066 19.000 -0.103 0.000 0.927 383 A HN 2.420 nan 8.150 nan 0.000 0.497 384 G N -0.520 108.217 108.800 -0.105 0.000 2.880 384 G HA2 -0.092 3.903 3.960 0.057 0.000 0.617 384 G HA3 -0.092 3.903 3.960 0.057 0.000 0.617 384 G C -0.537 174.269 174.900 -0.157 0.000 1.493 384 G CA -0.109 44.928 45.100 -0.105 0.000 0.916 384 G HN 0.462 nan 8.290 nan 0.000 0.553 385 E N 0.321 120.452 120.200 -0.115 0.000 2.115 385 E HA 0.562 4.947 4.350 0.057 0.000 0.282 385 E C 0.049 176.582 176.600 -0.113 0.000 0.987 385 E CA -0.371 55.894 56.400 -0.224 0.000 0.797 385 E CB -0.096 29.547 29.700 -0.094 0.000 1.086 385 E HN 0.787 nan 8.360 nan 0.000 0.397 386 Y N 0.918 121.200 120.300 -0.031 0.000 3.108 386 Y HA -0.314 4.270 4.550 0.056 0.000 0.208 386 Y C 0.301 176.167 175.900 -0.057 0.000 1.245 386 Y CA 0.970 59.096 58.100 0.044 0.000 1.171 386 Y CB -1.707 36.838 38.460 0.141 0.000 1.331 386 Y HN 0.558 nan 8.280 nan 0.000 0.534 387 E N 0.480 120.522 120.200 -0.262 0.000 2.259 387 E HA 0.536 4.920 4.350 0.057 0.000 0.281 387 E C -0.820 175.621 176.600 -0.264 0.000 1.027 387 E CA -0.570 55.708 56.400 -0.204 0.000 0.838 387 E CB 0.914 30.488 29.700 -0.209 0.000 1.066 387 E HN 0.142 nan 8.360 nan 0.000 0.401 388 V N 5.984 125.849 119.914 -0.082 0.000 2.409 388 V HA 0.263 4.417 4.120 0.057 0.000 0.291 388 V C -0.439 175.595 176.094 -0.102 0.000 1.020 388 V CA -0.816 61.434 62.300 -0.084 0.000 0.848 388 V CB 1.387 33.237 31.823 0.045 0.000 0.990 388 V HN 0.618 nan 8.190 nan 0.000 0.430 389 L N 6.521 127.652 121.223 -0.154 0.000 2.289 389 L HA 0.603 4.977 4.340 0.057 0.000 0.285 389 L C -0.507 176.344 176.870 -0.031 0.000 1.049 389 L CA 0.316 55.104 54.840 -0.087 0.000 0.804 389 L CB 1.059 43.035 42.059 -0.139 0.000 1.195 389 L HN 0.511 nan 8.230 nan 0.000 0.428 390 L N 3.586 124.840 121.223 0.053 0.000 2.334 390 L HA 0.481 4.855 4.340 0.057 0.000 0.272 390 L C 0.068 177.058 176.870 0.201 0.000 1.020 390 L CA -0.976 53.923 54.840 0.099 0.000 0.812 390 L CB 1.473 43.599 42.059 0.112 0.000 1.264 390 L HN 0.608 nan 8.230 nan 0.000 0.439 391 N N 0.914 119.711 118.700 0.161 0.000 2.492 391 N HA -0.015 4.759 4.740 0.057 0.000 0.260 391 N C -0.285 175.195 175.510 -0.049 0.000 1.215 391 N CA -0.158 53.006 53.050 0.190 0.000 0.923 391 N CB 0.435 38.985 38.487 0.106 0.000 1.092 391 N HN 0.472 nan 8.380 nan 0.000 0.448 392 H N 1.796 120.498 119.070 -0.613 0.000 2.948 392 H HA 0.171 4.765 4.556 0.063 0.000 0.351 392 H C 1.077 176.229 175.328 -0.292 0.000 1.079 392 H CA 0.673 56.320 56.048 -0.668 0.000 1.407 392 H CB -0.076 28.961 29.762 -1.209 0.000 1.373 392 H HN 0.803 nan 8.280 nan 0.000 0.605 393 G N 2.586 111.198 108.800 -0.314 0.000 2.159 393 G HA2 -0.306 3.688 3.960 0.057 0.000 0.256 393 G HA3 -0.306 3.688 3.960 0.057 0.000 0.256 393 G C 0.102 174.870 174.900 -0.221 0.000 0.977 393 G CA 0.305 45.232 45.100 -0.288 0.000 0.652 393 G HN 0.815 nan 8.290 nan 0.000 0.531 394 S N 0.762 116.342 115.700 -0.199 0.000 2.562 394 S HA 0.571 5.075 4.470 0.057 0.000 0.281 394 S C 0.581 174.944 174.600 -0.394 0.000 1.333 394 S CA 0.776 58.771 58.200 -0.341 0.000 1.052 394 S CB 1.230 64.177 63.200 -0.422 0.000 0.884 394 S HN 1.248 nan 8.310 nan 0.000 0.506 395 K N 2.173 122.260 120.400 -0.521 0.000 2.270 395 K HA 0.712 5.066 4.320 0.057 0.000 0.255 395 K C -1.109 175.146 176.600 -0.576 0.000 0.936 395 K CA -0.598 55.473 56.287 -0.361 0.000 0.809 395 K CB 0.687 33.083 32.500 -0.174 0.000 1.131 395 K HN 0.552 nan 8.250 nan 0.000 0.427 396 F N 1.523 121.495 119.950 0.036 0.000 2.460 396 F HA 0.402 4.951 4.527 0.037 0.000 0.341 396 F C 0.379 176.199 175.800 0.034 0.000 1.130 396 F CA -1.173 56.841 58.000 0.023 0.000 0.962 396 F CB 2.516 41.536 39.000 0.033 0.000 1.171 396 F HN 0.482 nan 8.300 nan 0.000 0.436 397 K N 4.197 124.686 120.400 0.149 0.000 2.349 397 K HA 0.408 4.762 4.320 0.057 0.000 0.288 397 K C -0.707 175.961 176.600 0.113 0.000 1.058 397 K CA 0.090 56.438 56.287 0.101 0.000 0.953 397 K CB 0.157 32.673 32.500 0.027 0.000 0.997 397 K HN 0.636 nan 8.250 nan 0.000 0.477 398 I N 5.687 126.342 120.570 0.143 0.000 2.322 398 I HA 0.050 4.254 4.170 0.057 0.000 0.292 398 I C 0.892 177.069 176.117 0.101 0.000 1.060 398 I CA -0.294 61.093 61.300 0.144 0.000 1.309 398 I CB 0.762 38.894 38.000 0.219 0.000 1.415 398 I HN 0.684 nan 8.210 nan 0.000 0.492 399 N N 4.871 123.602 118.700 0.052 0.000 2.251 399 N HA -0.012 4.762 4.740 0.057 0.000 0.181 399 N C 0.421 176.054 175.510 0.204 0.000 1.019 399 N CA 0.845 53.898 53.050 0.006 0.000 0.862 399 N CB 0.211 38.566 38.487 -0.221 0.000 0.992 399 N HN 0.449 nan 8.380 nan 0.000 0.429 400 K N 0.117 120.633 120.400 0.192 0.000 2.572 400 K HA 0.423 4.777 4.320 0.057 0.000 0.263 400 K C -2.144 174.534 176.600 0.130 0.000 0.932 400 K CA -0.293 56.123 56.287 0.216 0.000 0.838 400 K CB 1.225 33.907 32.500 0.304 0.000 1.366 400 K HN -0.133 nan 8.250 nan 0.000 0.425 401 I N 3.158 123.791 120.570 0.105 0.000 2.436 401 I HA 0.397 4.601 4.170 0.057 0.000 0.289 401 I C -0.629 175.490 176.117 0.003 0.000 1.010 401 I CA -0.829 60.501 61.300 0.050 0.000 1.098 401 I CB 1.925 39.980 38.000 0.092 0.000 1.266 401 I HN 0.567 nan 8.210 nan 0.000 0.434 402 D N 3.558 123.931 120.400 -0.045 0.000 2.340 402 D HA 0.583 5.258 4.640 0.057 0.000 0.243 402 D C -0.616 175.626 176.300 -0.097 0.000 0.988 402 D CA -0.127 53.839 54.000 -0.057 0.000 0.959 402 D CB 2.340 43.105 40.800 -0.059 0.000 1.226 402 D HN 0.538 nan 8.370 nan 0.000 0.509 403 S N -0.235 115.426 115.700 -0.065 0.000 2.599 403 S HA 0.817 5.322 4.470 0.057 0.000 0.294 403 S C -1.055 173.574 174.600 0.050 0.000 1.094 403 S CA -0.776 57.374 58.200 -0.083 0.000 0.931 403 S CB 1.763 64.880 63.200 -0.138 0.000 1.093 403 S HN 0.542 nan 8.310 nan 0.000 0.488 404 Y N -1.168 119.034 120.300 -0.164 0.000 2.638 404 Y HA 0.719 5.302 4.550 0.055 0.000 0.335 404 Y C -1.442 174.422 175.900 -0.060 0.000 1.155 404 Y CA -1.337 56.705 58.100 -0.096 0.000 1.046 404 Y CB 0.990 39.377 38.460 -0.121 0.000 1.303 404 Y HN 0.472 nan 8.280 nan 0.000 0.460 405 K N 2.360 122.779 120.400 0.032 0.000 2.234 405 K HA 0.205 4.560 4.320 0.057 0.000 0.277 405 K C -1.486 175.190 176.600 0.127 0.000 1.038 405 K CA -0.333 55.943 56.287 -0.019 0.000 0.888 405 K CB 1.308 33.847 32.500 0.066 0.000 1.091 405 K HN 0.796 nan 8.250 nan 0.000 0.467 406 D N 2.265 122.636 120.400 -0.048 0.000 2.460 406 D HA 0.351 5.025 4.640 0.057 0.000 0.232 406 D C 0.798 177.180 176.300 0.136 0.000 1.079 406 D CA 0.377 54.477 54.000 0.168 0.000 0.864 406 D CB 0.626 41.398 40.800 -0.047 0.000 1.048 406 D HN 0.733 nan 8.370 nan 0.000 0.523 407 G N 3.424 112.341 108.800 0.196 0.000 2.561 407 G HA2 -0.360 3.634 3.960 0.057 0.000 0.289 407 G HA3 -0.360 3.634 3.960 0.057 0.000 0.289 407 G C 1.059 175.996 174.900 0.062 0.000 1.169 407 G CA 0.842 46.010 45.100 0.113 0.000 0.980 407 G HN 0.749 nan 8.290 nan 0.000 0.550 408 T N -0.898 113.674 114.554 0.031 0.000 3.107 408 T HA 0.478 4.862 4.350 0.057 0.000 0.249 408 T C 1.024 175.709 174.700 -0.025 0.000 1.096 408 T CA 0.843 62.947 62.100 0.006 0.000 1.012 408 T CB 0.017 68.887 68.868 0.003 0.000 0.977 408 T HN 0.655 nan 8.240 nan 0.000 0.527 409 I N 3.103 123.647 120.570 -0.043 0.000 2.315 409 I HA 0.272 4.477 4.170 0.057 0.000 0.291 409 I C 0.180 176.198 176.117 -0.165 0.000 1.006 409 I CA -0.617 60.625 61.300 -0.096 0.000 1.265 409 I CB 0.524 38.465 38.000 -0.098 0.000 1.387 409 I HN 0.058 nan 8.210 nan 0.000 0.475 410 T N 7.564 122.021 114.554 -0.162 0.000 2.834 410 T HA 0.227 4.611 4.350 0.057 0.000 0.298 410 T C 0.390 174.903 174.700 -0.311 0.000 0.966 410 T CA -0.157 61.807 62.100 -0.226 0.000 1.141 410 T CB 0.614 69.408 68.868 -0.123 0.000 0.905 410 T HN 0.423 nan 8.240 nan 0.000 0.535 411 K N 2.460 122.504 120.400 -0.594 0.000 2.340 411 K HA 0.640 4.995 4.320 0.057 0.000 0.244 411 K C -0.728 175.523 176.600 -0.583 0.000 0.973 411 K CA -0.881 55.036 56.287 -0.617 0.000 0.828 411 K CB 1.942 33.969 32.500 -0.787 0.000 1.226 411 K HN 0.388 nan 8.250 nan 0.000 0.437 412 L N 2.602 123.534 121.223 -0.484 0.000 2.331 412 L HA 0.557 4.931 4.340 0.057 0.000 0.275 412 L C -0.483 176.232 176.870 -0.257 0.000 1.022 412 L CA -0.984 53.588 54.840 -0.446 0.000 0.812 412 L CB 1.289 42.875 42.059 -0.788 0.000 1.257 412 L HN 0.436 nan 8.230 nan 0.000 0.435 413 I N 2.731 123.178 120.570 -0.206 0.000 2.355 413 I HA 0.274 4.478 4.170 0.057 0.000 0.288 413 I C -0.513 175.534 176.117 -0.118 0.000 0.999 413 I CA -0.627 60.552 61.300 -0.202 0.000 1.163 413 I CB 1.891 39.694 38.000 -0.327 0.000 1.316 413 I HN 0.184 nan 8.210 nan 0.000 0.454 414 V N 4.961 124.830 119.914 -0.076 0.000 2.318 414 V HA 0.140 4.295 4.120 0.057 0.000 0.271 414 V C -0.029 176.067 176.094 0.003 0.000 1.030 414 V CA -0.484 61.812 62.300 -0.007 0.000 0.844 414 V CB 1.197 33.045 31.823 0.041 0.000 1.015 414 V HN 0.631 nan 8.190 nan 0.000 0.460 415 D N 4.865 125.281 120.400 0.025 0.000 2.344 415 D HA 0.502 5.176 4.640 0.057 0.000 0.253 415 D C -0.012 176.304 176.300 0.026 0.000 1.255 415 D CA 0.243 54.256 54.000 0.022 0.000 0.894 415 D CB 1.211 42.048 40.800 0.061 0.000 1.067 415 D HN 0.686 nan 8.370 nan 0.000 0.492 416 A N 3.066 125.888 122.820 0.003 0.000 2.454 416 A HA 0.720 5.074 4.320 0.057 0.000 0.302 416 A C -0.453 177.159 177.584 0.048 0.000 1.079 416 A CA -0.738 51.325 52.037 0.045 0.000 0.731 416 A CB 1.756 20.799 19.000 0.072 0.000 1.299 416 A HN 0.418 nan 8.150 nan 0.000 0.413 417 T N 1.851 116.454 114.554 0.081 0.000 2.792 417 T HA 0.438 4.823 4.350 0.057 0.000 0.280 417 T C -0.391 174.381 174.700 0.120 0.000 0.990 417 T CA -0.329 61.809 62.100 0.063 0.000 0.960 417 T CB 1.020 69.880 68.868 -0.014 0.000 0.939 417 T HN 0.654 nan 8.240 nan 0.000 0.439 418 L N 4.976 126.272 121.223 0.122 0.000 2.477 418 L HA 0.348 4.723 4.340 0.057 0.000 0.272 418 L C -0.555 176.247 176.870 -0.114 0.000 1.157 418 L CA 0.214 55.022 54.840 -0.053 0.000 0.889 418 L CB -0.340 41.701 42.059 -0.031 0.000 1.158 418 L HN 0.554 nan 8.230 nan 0.000 0.473 419 I N 7.898 128.356 120.570 -0.187 0.000 2.342 419 I HA 0.305 4.509 4.170 0.057 0.000 0.291 419 I C -1.389 174.646 176.117 -0.137 0.000 1.010 419 I CA -1.677 59.545 61.300 -0.131 0.000 1.308 419 I CB 0.562 38.492 38.000 -0.117 0.000 1.400 419 I HN 0.647 nan 8.210 nan 0.000 0.488 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 420 P CB 0.000 31.670 31.700 -0.051 0.000 0.726