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 1shj_1_B DATA FIRST_RESID 55 DATA SEQUENCE VPTYQYNMNF EKLGKCIIIN NKNFDKVTGM GVRNGTDKDA EALFKCFRSL DATA SEQUENCE GFDVIVYNDC SCAKMQDLLK KASEEDHTNA ACFACILLSH GEENVIYGKD DATA SEQUENCE GVTPIKDLTA HFRGARCKTL LEKPKLFFIQ ACRGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXPRYKIP VEADFLFAYS TVPXXXXXXX XXXGSWFVQA LCSILEEHGK DATA SEQUENCE DLEIMQILTR VNDRVARHFE SXXXXXXXXX XKQIPCVVSM LTKELYFSQ 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 55 V HA 0.000 nan 4.120 nan 0.000 0.244 55 V C 0.000 175.984 176.094 -0.183 0.000 1.182 55 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 55 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 56 P HA -0.160 nan 4.420 nan 0.000 0.219 56 P C 0.793 177.743 177.300 -0.584 0.000 1.149 56 P CA 2.133 65.046 63.100 -0.312 0.000 0.835 56 P CB -0.203 31.392 31.700 -0.174 0.000 0.778 57 T N -1.864 112.447 114.554 -0.406 0.000 2.860 57 T HA 0.057 4.407 4.350 -0.000 0.000 0.299 57 T C 0.356 174.751 174.700 -0.508 0.000 1.045 57 T CA -0.071 61.780 62.100 -0.414 0.000 1.071 57 T CB 0.130 68.916 68.868 -0.136 0.000 0.985 57 T HN 0.007 nan 8.240 nan 0.000 0.537 58 Y N 1.388 121.675 120.300 -0.022 0.000 2.607 58 Y HA 0.285 4.835 4.550 -0.000 0.000 0.266 58 Y C 1.039 176.900 175.900 -0.065 0.000 1.178 58 Y CA -0.726 57.347 58.100 -0.044 0.000 1.226 58 Y CB 0.259 38.708 38.460 -0.018 0.000 1.144 58 Y HN 0.541 nan 8.280 nan 0.000 0.528 59 Q N -1.625 118.194 119.800 0.033 0.000 2.397 59 Q HA 0.370 4.710 4.340 -0.000 0.000 0.275 59 Q C -1.531 174.476 176.000 0.011 0.000 1.090 59 Q CA -1.350 54.479 55.803 0.043 0.000 0.809 59 Q CB 1.398 30.262 28.738 0.209 0.000 1.362 59 Q HN 0.105 nan 8.270 nan 0.000 0.431 60 Y N 1.532 121.891 120.300 0.099 0.000 2.717 60 Y HA -0.047 4.503 4.550 -0.000 0.000 0.330 60 Y C 0.759 176.732 175.900 0.122 0.000 1.217 60 Y CA 0.298 58.457 58.100 0.098 0.000 1.506 60 Y CB 0.230 38.740 38.460 0.083 0.000 1.268 60 Y HN 0.702 nan 8.280 nan 0.000 0.561 61 N N 3.475 122.359 118.700 0.306 0.000 2.440 61 N HA -0.025 4.715 4.740 -0.000 0.000 0.265 61 N C -0.007 175.711 175.510 0.347 0.000 1.239 61 N CA 0.264 53.460 53.050 0.242 0.000 0.909 61 N CB 0.407 39.004 38.487 0.183 0.000 1.066 61 N HN 0.489 nan 8.380 nan 0.000 0.474 62 M N 1.582 121.332 119.600 0.250 0.000 2.346 62 M HA 0.135 4.615 4.480 -0.000 0.000 0.280 62 M C 0.295 176.736 176.300 0.235 0.000 1.075 62 M CA -0.014 55.461 55.300 0.292 0.000 0.989 62 M CB -0.977 31.746 32.600 0.205 0.000 1.447 62 M HN 0.557 nan 8.290 nan 0.000 0.511 63 N N 1.237 119.971 118.700 0.056 0.000 2.971 63 N HA 0.145 4.885 4.740 -0.000 0.000 0.294 63 N C -1.587 173.747 175.510 -0.294 0.000 1.210 63 N CA 0.280 53.274 53.050 -0.094 0.000 1.157 63 N CB 0.066 38.462 38.487 -0.152 0.000 1.450 63 N HN 0.011 nan 8.380 nan 0.000 0.527 64 F N -0.259 119.701 119.950 0.016 0.000 2.611 64 F HA 0.267 4.794 4.527 -0.000 0.000 0.324 64 F C 1.737 177.539 175.800 0.003 0.000 1.061 64 F CA -0.875 57.133 58.000 0.014 0.000 0.954 64 F CB 1.194 40.206 39.000 0.020 0.000 1.301 64 F HN 0.147 nan 8.300 nan 0.000 0.482 65 E N 0.466 120.789 120.200 0.204 0.000 2.147 65 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 65 E C -0.292 176.360 176.600 0.086 0.000 1.005 65 E CA 1.583 58.049 56.400 0.110 0.000 0.810 65 E CB 0.175 29.933 29.700 0.097 0.000 0.736 65 E HN 0.519 nan 8.360 nan 0.000 0.460 66 K N -1.707 118.755 120.400 0.103 0.000 2.536 66 K HA 0.239 4.559 4.320 -0.000 0.000 0.269 66 K C 0.361 176.953 176.600 -0.012 0.000 0.965 66 K CA -0.688 55.617 56.287 0.030 0.000 0.860 66 K CB 0.827 33.337 32.500 0.016 0.000 1.423 66 K HN -0.138 nan 8.250 nan 0.000 0.438 67 L N 0.390 121.539 121.223 -0.123 0.000 2.046 67 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 67 L C 0.728 177.425 176.870 -0.288 0.000 1.077 67 L CA 2.286 56.950 54.840 -0.293 0.000 0.747 67 L CB -0.143 41.539 42.059 -0.628 0.000 0.896 67 L HN 1.125 nan 8.230 nan 0.000 0.432 68 G N -0.999 107.708 108.800 -0.154 0.000 2.359 68 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.303 68 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.303 68 G C -1.314 173.740 174.900 0.257 0.000 1.293 68 G CA -0.770 44.373 45.100 0.073 0.000 0.964 68 G HN -0.065 nan 8.290 nan 0.000 0.531 69 K N -1.058 119.560 120.400 0.363 0.000 2.144 69 K HA 0.540 4.860 4.320 -0.000 0.000 0.270 69 K C -0.724 175.990 176.600 0.189 0.000 1.005 69 K CA -0.279 56.207 56.287 0.333 0.000 0.932 69 K CB 1.370 34.108 32.500 0.398 0.000 1.021 69 K HN 0.723 nan 8.250 nan 0.000 0.462 70 C N 6.673 125.998 119.300 0.042 0.000 2.356 70 C HA 0.460 4.920 4.460 -0.000 0.000 0.324 70 C C -0.657 174.210 174.990 -0.205 0.000 1.167 70 C CA -0.907 57.926 59.018 -0.308 0.000 1.420 70 C CB -0.644 26.830 27.740 -0.443 0.000 2.036 70 C HN 0.590 nan 8.230 nan 0.000 0.435 71 I N 7.329 127.765 120.570 -0.223 0.000 2.304 71 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 71 I C 0.197 176.268 176.117 -0.077 0.000 1.018 71 I CA -0.044 61.254 61.300 -0.002 0.000 1.260 71 I CB 1.063 39.157 38.000 0.157 0.000 1.390 71 I HN 0.580 nan 8.210 nan 0.000 0.475 72 I N 7.283 127.842 120.570 -0.019 0.000 2.359 72 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 72 I C 0.007 176.181 176.117 0.096 0.000 0.987 72 I CA -0.464 60.811 61.300 -0.043 0.000 1.225 72 I CB 1.630 39.566 38.000 -0.106 0.000 1.366 72 I HN 0.330 nan 8.210 nan 0.000 0.466 73 I N 6.323 126.933 120.570 0.067 0.000 2.354 73 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 73 I C -0.055 176.092 176.117 0.049 0.000 1.007 73 I CA -0.292 61.063 61.300 0.092 0.000 1.167 73 I CB 1.000 39.044 38.000 0.073 0.000 1.320 73 I HN 0.603 nan 8.210 nan 0.000 0.458 74 N N 6.532 125.253 118.700 0.035 0.000 2.816 74 N HA 0.206 4.946 4.740 -0.000 0.000 0.236 74 N C -0.950 174.538 175.510 -0.036 0.000 1.076 74 N CA -0.527 52.522 53.050 -0.001 0.000 0.902 74 N CB 0.537 39.016 38.487 -0.013 0.000 1.149 74 N HN 0.515 nan 8.380 nan 0.000 0.506 75 N N 3.106 121.779 118.700 -0.044 0.000 2.439 75 N HA 0.038 4.778 4.740 -0.000 0.000 0.243 75 N C 0.624 176.002 175.510 -0.221 0.000 1.088 75 N CA -0.049 52.891 53.050 -0.184 0.000 0.940 75 N CB 1.901 40.305 38.487 -0.138 0.000 1.180 75 N HN 0.611 nan 8.380 nan 0.000 0.505 76 K N 1.872 122.121 120.400 -0.251 0.000 2.108 76 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 76 K C -0.156 176.326 176.600 -0.197 0.000 1.036 76 K CA 0.517 56.720 56.287 -0.140 0.000 0.965 76 K CB 0.350 32.801 32.500 -0.080 0.000 0.804 76 K HN 0.368 nan 8.250 nan 0.000 0.454 77 N N 0.555 119.056 118.700 -0.331 0.000 2.430 77 N HA 0.219 4.959 4.740 -0.000 0.000 0.292 77 N C -1.230 174.016 175.510 -0.440 0.000 1.051 77 N CA -0.139 52.783 53.050 -0.212 0.000 0.917 77 N CB 1.181 39.610 38.487 -0.096 0.000 1.164 77 N HN -0.044 nan 8.380 nan 0.000 0.484 78 F N -0.131 119.847 119.950 0.048 0.000 2.546 78 F HA 0.245 4.772 4.527 -0.000 0.000 0.320 78 F C 0.509 176.339 175.800 0.051 0.000 1.076 78 F CA -1.053 56.986 58.000 0.066 0.000 0.928 78 F CB 1.096 40.149 39.000 0.088 0.000 1.189 78 F HN 0.172 nan 8.300 nan 0.000 0.465 79 D N 2.478 123.010 120.400 0.221 0.000 2.533 79 D HA 0.003 4.643 4.640 -0.000 0.000 0.236 79 D C 1.107 177.487 176.300 0.133 0.000 1.137 79 D CA 0.274 54.359 54.000 0.141 0.000 0.867 79 D CB 0.876 41.750 40.800 0.123 0.000 1.170 79 D HN 0.465 nan 8.370 nan 0.000 0.474 80 K N 1.656 122.109 120.400 0.088 0.000 2.218 80 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 80 K C 1.838 178.471 176.600 0.055 0.000 1.046 80 K CA 0.814 57.139 56.287 0.064 0.000 0.933 80 K CB -0.236 32.290 32.500 0.044 0.000 0.728 80 K HN 0.336 nan 8.250 nan 0.000 0.454 81 V N 1.141 121.093 119.914 0.064 0.000 2.392 81 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 81 V C 2.686 178.820 176.094 0.067 0.000 1.059 81 V CA 2.328 64.663 62.300 0.057 0.000 1.051 81 V CB -1.786 30.072 31.823 0.059 0.000 0.658 81 V HN 0.452 nan 8.190 nan 0.000 0.455 82 T N -1.647 112.967 114.554 0.100 0.000 2.962 82 T HA 0.124 4.474 4.350 -0.000 0.000 0.270 82 T C 1.715 176.436 174.700 0.036 0.000 1.088 82 T CA 1.232 63.408 62.100 0.128 0.000 1.127 82 T CB -0.366 68.635 68.868 0.222 0.000 0.883 82 T HN 1.445 nan 8.240 nan 0.000 0.493 83 G N 1.620 110.418 108.800 -0.004 0.000 2.176 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 83 G C -0.035 174.765 174.900 -0.167 0.000 1.024 83 G CA 0.316 45.382 45.100 -0.058 0.000 0.755 83 G HN 0.527 nan 8.290 nan 0.000 0.507 84 M N 0.504 119.967 119.600 -0.228 0.000 2.363 84 M HA 0.600 5.080 4.480 -0.000 0.000 0.343 84 M C 1.003 177.213 176.300 -0.150 0.000 1.165 84 M CA -0.704 54.321 55.300 -0.458 0.000 1.046 84 M CB 1.012 33.044 32.600 -0.947 0.000 1.648 84 M HN 0.267 nan 8.290 nan 0.000 0.452 85 G N 1.229 109.976 108.800 -0.088 0.000 2.528 85 G HA2 0.491 4.451 3.960 -0.000 0.000 0.289 85 G HA3 0.491 4.451 3.960 -0.000 0.000 0.289 85 G C -0.449 174.595 174.900 0.239 0.000 1.192 85 G CA -0.640 44.508 45.100 0.080 0.000 0.921 85 G HN 0.541 nan 8.290 nan 0.000 0.512 86 V N 0.683 120.699 119.914 0.170 0.000 2.540 86 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 86 V C 0.963 177.131 176.094 0.123 0.000 1.024 86 V CA 0.314 62.710 62.300 0.160 0.000 1.105 86 V CB 0.433 32.304 31.823 0.080 0.000 0.938 86 V HN 0.601 nan 8.190 nan 0.000 0.482 87 R N 4.194 124.763 120.500 0.116 0.000 3.266 87 R HA 0.170 4.510 4.340 -0.000 0.000 0.224 87 R C 0.062 176.361 176.300 -0.002 0.000 1.525 87 R CA -0.299 55.807 56.100 0.010 0.000 1.364 87 R CB -0.286 29.985 30.300 -0.048 0.000 1.276 87 R HN 0.664 nan 8.270 nan 0.000 0.660 88 N N 0.728 119.427 118.700 -0.002 0.000 2.492 88 N HA -0.003 4.737 4.740 -0.000 0.000 0.262 88 N C 1.156 176.650 175.510 -0.027 0.000 1.202 88 N CA 1.177 54.220 53.050 -0.011 0.000 0.926 88 N CB 1.410 39.891 38.487 -0.010 0.000 1.078 88 N HN 0.786 nan 8.380 nan 0.000 0.454 89 G N 1.117 109.903 108.800 -0.023 0.000 2.175 89 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 89 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 89 G C 0.929 175.815 174.900 -0.023 0.000 0.982 89 G CA 0.598 45.682 45.100 -0.027 0.000 0.641 89 G HN 0.587 nan 8.290 nan 0.000 0.527 90 T N -0.239 114.302 114.554 -0.022 0.000 2.985 90 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 90 T C 2.016 176.709 174.700 -0.012 0.000 1.076 90 T CA 1.883 63.972 62.100 -0.018 0.000 1.135 90 T CB -0.201 68.654 68.868 -0.021 0.000 0.890 90 T HN 0.308 nan 8.240 nan 0.000 0.480 91 D N 1.114 121.508 120.400 -0.011 0.000 2.097 91 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 91 D C 2.138 178.442 176.300 0.008 0.000 0.989 91 D CA 0.940 54.939 54.000 -0.002 0.000 0.827 91 D CB -0.244 40.554 40.800 -0.003 0.000 0.966 91 D HN 0.210 nan 8.370 nan 0.000 0.456 92 K N 1.121 121.521 120.400 0.001 0.000 2.103 92 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 92 K C 1.297 177.895 176.600 -0.003 0.000 1.048 92 K CA 1.180 57.467 56.287 0.000 0.000 0.930 92 K CB -0.417 32.080 32.500 -0.004 0.000 0.716 92 K HN 0.020 nan 8.250 nan 0.000 0.444 93 D N -0.422 119.975 120.400 -0.006 0.000 2.084 93 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 93 D C 1.735 178.027 176.300 -0.013 0.000 0.985 93 D CA 1.641 55.634 54.000 -0.012 0.000 0.826 93 D CB -0.399 40.397 40.800 -0.007 0.000 0.978 93 D HN 0.241 nan 8.370 nan 0.000 0.456 94 A N 1.069 123.890 122.820 0.003 0.000 1.908 94 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 94 A C 2.112 179.759 177.584 0.105 0.000 1.181 94 A CA 1.519 53.569 52.037 0.022 0.000 0.627 94 A CB -0.468 18.541 19.000 0.015 0.000 0.818 94 A HN 0.134 nan 8.150 nan 0.000 0.445 95 E N -0.422 119.846 120.200 0.113 0.000 2.047 95 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 95 E C 2.407 178.985 176.600 -0.038 0.000 0.987 95 E CA 1.042 57.544 56.400 0.171 0.000 0.799 95 E CB -0.264 29.499 29.700 0.105 0.000 0.752 95 E HN 0.541 nan 8.360 nan 0.000 0.449 96 A N 1.296 124.082 122.820 -0.055 0.000 1.908 96 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 96 A C 2.300 179.820 177.584 -0.107 0.000 1.181 96 A CA 1.113 53.090 52.037 -0.101 0.000 0.627 96 A CB -0.725 18.237 19.000 -0.063 0.000 0.818 96 A HN 0.196 nan 8.150 nan 0.000 0.445 97 L N -1.349 119.834 121.223 -0.067 0.000 2.017 97 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 97 L C 2.623 179.487 176.870 -0.009 0.000 1.073 97 L CA 1.886 56.686 54.840 -0.065 0.000 0.745 97 L CB -0.682 41.266 42.059 -0.185 0.000 0.894 97 L HN 0.656 nan 8.230 nan 0.000 0.432 98 F N 0.934 120.829 119.950 -0.092 0.000 2.113 98 F HA -0.166 4.361 4.527 0.000 0.000 0.297 98 F C 2.352 178.143 175.800 -0.016 0.000 1.103 98 F CA 1.322 59.278 58.000 -0.073 0.000 1.248 98 F CB -0.639 38.310 39.000 -0.085 0.000 0.999 98 F HN -0.183 nan 8.300 nan 0.000 0.475 99 K N 0.108 119.935 120.400 -0.954 0.000 2.032 99 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 99 K C 2.462 178.894 176.600 -0.279 0.000 1.048 99 K CA 1.773 57.623 56.287 -0.730 0.000 0.927 99 K CB -1.035 31.095 32.500 -0.617 0.000 0.712 99 K HN 0.533 nan 8.250 nan 0.000 0.441 100 C N 0.319 119.519 119.300 -0.166 0.000 2.413 100 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 100 C C 2.378 177.316 174.990 -0.086 0.000 1.228 100 C CA 0.795 59.754 59.018 -0.099 0.000 1.731 100 C CB -1.020 26.693 27.740 -0.046 0.000 2.042 100 C HN 0.394 nan 8.230 nan 0.000 0.468 101 F N 0.764 120.594 119.950 -0.201 0.000 2.407 101 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 101 F C 2.607 178.411 175.800 0.007 0.000 1.097 101 F CA 1.176 59.070 58.000 -0.176 0.000 1.422 101 F CB -0.668 38.087 39.000 -0.409 0.000 1.067 101 F HN 0.236 nan 8.300 nan 0.000 0.539 102 R N -0.235 120.353 120.500 0.148 0.000 2.075 102 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 102 R C 2.520 178.848 176.300 0.046 0.000 1.126 102 R CA 1.568 57.744 56.100 0.127 0.000 0.963 102 R CB -0.668 29.705 30.300 0.122 0.000 0.858 102 R HN 0.263 nan 8.270 nan 0.000 0.435 103 S N 0.541 116.228 115.700 -0.021 0.000 2.382 103 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 103 S C 2.091 176.654 174.600 -0.061 0.000 1.027 103 S CA 0.789 58.958 58.200 -0.053 0.000 0.991 103 S CB -0.141 63.006 63.200 -0.087 0.000 0.823 103 S HN 0.365 nan 8.310 nan 0.000 0.469 104 L N 0.305 121.476 121.223 -0.087 0.000 2.191 104 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 104 L C 1.929 178.728 176.870 -0.119 0.000 1.103 104 L CA 0.946 55.709 54.840 -0.128 0.000 0.769 104 L CB -0.554 41.354 42.059 -0.252 0.000 0.908 104 L HN 0.651 nan 8.230 nan 0.000 0.438 105 G N -1.617 107.150 108.800 -0.056 0.000 2.148 105 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.157 105 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.157 105 G C 0.010 174.841 174.900 -0.115 0.000 1.012 105 G CA -0.737 44.312 45.100 -0.084 0.000 0.677 105 G HN 0.075 nan 8.290 nan 0.000 0.506 106 F N 1.599 121.516 119.950 -0.054 0.000 2.382 106 F HA 0.414 4.941 4.527 -0.000 0.000 0.331 106 F C 0.585 176.392 175.800 0.012 0.000 1.121 106 F CA -0.228 57.761 58.000 -0.019 0.000 1.183 106 F CB 0.758 39.761 39.000 0.005 0.000 1.207 106 F HN -0.048 nan 8.300 nan 0.000 0.555 107 D N 2.583 123.117 120.400 0.223 0.000 2.422 107 D HA 0.191 4.831 4.640 -0.000 0.000 0.227 107 D C -0.442 175.935 176.300 0.127 0.000 1.190 107 D CA 0.046 54.129 54.000 0.139 0.000 0.905 107 D CB 0.911 41.768 40.800 0.095 0.000 1.034 107 D HN 0.021 nan 8.370 nan 0.000 0.507 108 V N 3.629 123.606 119.914 0.104 0.000 2.530 108 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 108 V C 0.682 176.748 176.094 -0.048 0.000 1.048 108 V CA -0.482 61.842 62.300 0.041 0.000 0.997 108 V CB 1.122 33.013 31.823 0.114 0.000 0.987 108 V HN 0.314 nan 8.190 nan 0.000 0.477 109 I N 4.662 125.186 120.570 -0.076 0.000 2.465 109 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 109 I C -0.682 175.298 176.117 -0.228 0.000 1.014 109 I CA -0.735 60.455 61.300 -0.183 0.000 1.093 109 I CB 1.910 39.836 38.000 -0.124 0.000 1.267 109 I HN 0.248 nan 8.210 nan 0.000 0.431 110 V N 6.516 126.213 119.914 -0.363 0.000 2.350 110 V HA 0.379 4.499 4.120 -0.000 0.000 0.285 110 V C -0.788 175.107 176.094 -0.332 0.000 1.014 110 V CA -0.591 61.549 62.300 -0.266 0.000 0.831 110 V CB 1.042 32.708 31.823 -0.262 0.000 1.000 110 V HN 0.447 nan 8.190 nan 0.000 0.433 111 Y N 3.127 123.385 120.300 -0.069 0.000 2.387 111 Y HA 0.604 5.155 4.550 0.000 0.000 0.330 111 Y C 0.379 176.245 175.900 -0.056 0.000 1.133 111 Y CA -0.704 57.366 58.100 -0.050 0.000 1.152 111 Y CB 1.560 40.008 38.460 -0.021 0.000 1.215 111 Y HN 0.654 nan 8.280 nan 0.000 0.466 112 N N 0.944 119.697 118.700 0.088 0.000 2.229 112 N HA 0.309 5.049 4.740 -0.000 0.000 0.298 112 N C -1.921 173.577 175.510 -0.019 0.000 1.114 112 N CA -0.958 52.097 53.050 0.008 0.000 0.776 112 N CB 1.323 39.790 38.487 -0.033 0.000 1.501 112 N HN 0.466 nan 8.380 nan 0.000 0.474 113 D N -0.015 120.335 120.400 -0.084 0.000 2.740 113 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 113 D C -0.791 175.458 176.300 -0.084 0.000 1.194 113 D CA 0.523 54.435 54.000 -0.146 0.000 0.673 113 D CB -1.077 39.642 40.800 -0.135 0.000 0.995 113 D HN 0.430 nan 8.370 nan 0.000 0.411 114 C N 1.209 120.478 119.300 -0.051 0.000 2.463 114 C HA 0.519 4.979 4.460 -0.000 0.000 0.380 114 C C 1.510 176.502 174.990 0.003 0.000 1.264 114 C CA -0.633 58.380 59.018 -0.008 0.000 2.161 114 C CB 0.835 28.578 27.740 0.004 0.000 2.515 114 C HN 0.600 nan 8.230 nan 0.000 0.565 115 S N 1.612 117.321 115.700 0.015 0.000 2.596 115 S HA 0.048 4.518 4.470 -0.000 0.000 0.260 115 S C 1.029 175.655 174.600 0.043 0.000 1.336 115 S CA -0.375 57.846 58.200 0.035 0.000 0.993 115 S CB 0.147 63.363 63.200 0.027 0.000 0.923 115 S HN 0.822 nan 8.310 nan 0.000 0.567 116 C N 0.958 120.290 119.300 0.054 0.000 2.432 116 C HA 0.039 4.499 4.460 -0.000 0.000 0.277 116 C C 3.234 178.244 174.990 0.034 0.000 1.249 116 C CA 1.029 60.077 59.018 0.050 0.000 1.725 116 C CB -2.106 25.660 27.740 0.043 0.000 2.028 116 C HN 0.998 nan 8.230 nan 0.000 0.477 117 A N 0.115 122.950 122.820 0.026 0.000 1.940 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 117 A C 2.214 179.800 177.584 0.002 0.000 1.176 117 A CA 1.699 53.746 52.037 0.016 0.000 0.631 117 A CB -0.434 18.574 19.000 0.013 0.000 0.814 117 A HN 0.524 nan 8.150 nan 0.000 0.446 118 K N -0.534 119.865 120.400 -0.002 0.000 2.002 118 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 118 K C 2.076 178.642 176.600 -0.058 0.000 1.048 118 K CA 1.816 58.085 56.287 -0.029 0.000 0.930 118 K CB -0.506 31.982 32.500 -0.021 0.000 0.714 118 K HN 0.599 nan 8.250 nan 0.000 0.438 119 M N 0.814 120.396 119.600 -0.029 0.000 2.106 119 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 119 M C 2.193 178.504 176.300 0.017 0.000 1.068 119 M CA 1.589 56.879 55.300 -0.017 0.000 1.100 119 M CB -0.215 32.409 32.600 0.039 0.000 1.351 119 M HN 0.071 nan 8.290 nan 0.000 0.404 120 Q N 0.131 119.950 119.800 0.033 0.000 2.020 120 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 120 Q C 1.685 177.662 176.000 -0.038 0.000 0.982 120 Q CA 1.834 57.669 55.803 0.055 0.000 0.838 120 Q CB -0.612 28.166 28.738 0.066 0.000 0.899 120 Q HN 0.530 nan 8.270 nan 0.000 0.423 121 D N 0.139 120.507 120.400 -0.053 0.000 2.097 121 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 121 D C 1.921 178.158 176.300 -0.105 0.000 0.984 121 D CA 0.458 54.407 54.000 -0.084 0.000 0.826 121 D CB -0.149 40.621 40.800 -0.049 0.000 0.973 121 D HN 0.052 nan 8.370 nan 0.000 0.460 122 L N 0.467 121.628 121.223 -0.105 0.000 1.997 122 L HA -0.222 4.118 4.340 -0.000 0.000 0.227 122 L C 2.242 179.078 176.870 -0.056 0.000 1.087 122 L CA 1.854 56.610 54.840 -0.140 0.000 0.797 122 L CB -1.053 40.831 42.059 -0.293 0.000 0.902 122 L HN 0.251 nan 8.230 nan 0.000 0.441 123 L N -1.136 120.084 121.223 -0.005 0.000 2.156 123 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 123 L C 2.595 179.364 176.870 -0.170 0.000 1.095 123 L CA 1.185 56.111 54.840 0.143 0.000 0.770 123 L CB -0.559 41.731 42.059 0.385 0.000 0.914 123 L HN 0.327 nan 8.230 nan 0.000 0.439 124 K N 0.639 120.766 120.400 -0.455 0.000 2.057 124 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 124 K C 2.045 178.449 176.600 -0.326 0.000 1.049 124 K CA 1.391 57.275 56.287 -0.672 0.000 0.931 124 K CB 0.107 32.219 32.500 -0.647 0.000 0.714 124 K HN 0.244 nan 8.250 nan 0.000 0.440 125 K N -0.200 120.091 120.400 -0.182 0.000 2.155 125 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 125 K C 2.111 178.691 176.600 -0.034 0.000 1.052 125 K CA 0.909 57.144 56.287 -0.087 0.000 0.948 125 K CB -0.018 32.457 32.500 -0.042 0.000 0.728 125 K HN 0.155 nan 8.250 nan 0.000 0.448 126 A N 1.782 124.608 122.820 0.009 0.000 1.933 126 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 126 A C 2.211 179.848 177.584 0.088 0.000 1.175 126 A CA 2.071 54.190 52.037 0.137 0.000 0.628 126 A CB -0.549 18.646 19.000 0.326 0.000 0.814 126 A HN 0.382 nan 8.150 nan 0.000 0.444 127 S N -0.504 115.025 115.700 -0.284 0.000 2.481 127 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 127 S C 1.243 175.729 174.600 -0.190 0.000 0.996 127 S CA 1.210 59.085 58.200 -0.542 0.000 0.942 127 S CB -0.243 62.363 63.200 -0.990 0.000 0.768 127 S HN 0.653 nan 8.310 nan 0.000 0.520 128 E N 0.640 120.780 120.200 -0.100 0.000 2.474 128 E HA 0.215 4.565 4.350 -0.000 0.000 0.195 128 E C 0.372 176.979 176.600 0.012 0.000 1.039 128 E CA -0.188 56.187 56.400 -0.043 0.000 0.881 128 E CB 0.289 29.951 29.700 -0.062 0.000 0.970 128 E HN 0.662 nan 8.360 nan 0.000 0.486 129 E N 1.124 121.354 120.200 0.050 0.000 2.397 129 E HA -0.007 4.343 4.350 -0.000 0.000 0.254 129 E C -0.334 176.277 176.600 0.018 0.000 1.231 129 E CA -0.107 56.284 56.400 -0.015 0.000 0.954 129 E CB 0.521 30.138 29.700 -0.138 0.000 1.024 129 E HN -0.089 nan 8.360 nan 0.000 0.481 130 D N 0.437 120.795 120.400 -0.070 0.000 2.359 130 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 130 D C -0.407 175.834 176.300 -0.098 0.000 1.118 130 D CA -0.000 53.992 54.000 -0.013 0.000 0.844 130 D CB 0.368 41.164 40.800 -0.006 0.000 1.059 130 D HN 0.462 nan 8.370 nan 0.000 0.493 131 H N 2.597 121.669 119.070 0.003 0.000 2.487 131 H HA 0.091 4.647 4.556 -0.000 0.000 0.290 131 H C 0.951 176.260 175.328 -0.032 0.000 1.081 131 H CA 0.006 56.047 56.048 -0.013 0.000 1.116 131 H CB 0.600 30.346 29.762 -0.028 0.000 1.560 131 H HN 0.356 nan 8.280 nan 0.000 0.548 132 T N 1.606 116.220 114.554 0.099 0.000 2.833 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 132 T C 1.747 176.564 174.700 0.195 0.000 1.054 132 T CA 1.355 63.531 62.100 0.127 0.000 1.135 132 T CB -0.097 68.844 68.868 0.121 0.000 0.869 132 T HN 0.573 nan 8.240 nan 0.000 0.466 133 N N 1.212 120.000 118.700 0.148 0.000 2.276 133 N HA 0.357 5.097 4.740 -0.000 0.000 0.212 133 N C -0.215 175.388 175.510 0.156 0.000 1.127 133 N CA -0.284 52.909 53.050 0.238 0.000 0.834 133 N CB 0.065 38.636 38.487 0.139 0.000 1.014 133 N HN 0.318 nan 8.380 nan 0.000 0.491 134 A N -0.773 121.969 122.820 -0.131 0.000 2.355 134 A HA 0.834 5.154 4.320 -0.000 0.000 0.324 134 A C 0.797 177.887 177.584 -0.824 0.000 1.117 134 A CA -0.354 51.525 52.037 -0.263 0.000 0.785 134 A CB 1.360 20.326 19.000 -0.057 0.000 1.254 134 A HN 0.176 nan 8.150 nan 0.000 0.453 135 A N 0.168 122.682 122.820 -0.510 0.000 1.935 135 A HA 0.370 4.690 4.320 -0.000 0.000 0.214 135 A C 1.131 178.542 177.584 -0.288 0.000 1.178 135 A CA 1.636 53.395 52.037 -0.462 0.000 0.640 135 A CB -0.954 18.033 19.000 -0.021 0.000 0.825 135 A HN 2.082 nan 8.150 nan 0.000 0.447 136 C N -5.307 113.904 119.300 -0.147 0.000 3.276 136 C HA 0.810 5.270 4.460 -0.000 0.000 0.370 136 C C -1.221 173.852 174.990 0.137 0.000 1.624 136 C CA -1.293 57.700 59.018 -0.042 0.000 1.179 136 C CB 0.676 28.434 27.740 0.029 0.000 1.909 136 C HN 0.684 nan 8.230 nan 0.000 0.434 137 F N 1.177 121.090 119.950 -0.061 0.000 2.574 137 F HA 0.759 5.287 4.527 0.000 0.000 0.313 137 F C -0.326 175.363 175.800 -0.184 0.000 1.130 137 F CA -0.062 57.886 58.000 -0.087 0.000 0.936 137 F CB 1.412 40.240 39.000 -0.287 0.000 1.219 137 F HN 1.241 nan 8.300 nan 0.000 0.445 138 A N 4.390 126.642 122.820 -0.947 0.000 2.350 138 A HA 0.795 5.115 4.320 -0.000 0.000 0.324 138 A C -1.463 175.284 177.584 -1.396 0.000 1.118 138 A CA -0.576 50.859 52.037 -1.004 0.000 0.783 138 A CB 1.236 19.785 19.000 -0.750 0.000 1.236 138 A HN 1.160 nan 8.150 nan 0.000 0.457 139 C N 3.003 121.682 119.300 -1.034 0.000 2.608 139 C HA 0.786 5.246 4.460 -0.000 0.000 0.325 139 C C -1.266 173.580 174.990 -0.239 0.000 1.147 139 C CA -0.585 58.061 59.018 -0.620 0.000 1.359 139 C CB -0.411 27.061 27.740 -0.447 0.000 1.912 139 C HN 0.717 nan 8.230 nan 0.000 0.466 140 I N 6.178 126.636 120.570 -0.187 0.000 2.418 140 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 140 I C -0.684 175.440 176.117 0.011 0.000 1.008 140 I CA -0.423 60.826 61.300 -0.086 0.000 1.104 140 I CB 1.575 39.395 38.000 -0.301 0.000 1.264 140 I HN 0.478 nan 8.210 nan 0.000 0.438 141 L N 7.418 128.693 121.223 0.087 0.000 2.280 141 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 141 L C -0.809 176.096 176.870 0.058 0.000 1.023 141 L CA -0.513 54.379 54.840 0.086 0.000 0.819 141 L CB 1.015 43.148 42.059 0.123 0.000 1.212 141 L HN 0.422 nan 8.230 nan 0.000 0.420 142 L N 3.310 124.562 121.223 0.048 0.000 2.294 142 L HA 0.698 5.038 4.340 -0.000 0.000 0.283 142 L C 0.034 176.940 176.870 0.061 0.000 1.015 142 L CA 0.022 54.885 54.840 0.037 0.000 0.831 142 L CB 1.498 43.568 42.059 0.018 0.000 1.217 142 L HN 0.652 nan 8.230 nan 0.000 0.420 143 S N 0.255 115.995 115.700 0.066 0.000 2.694 143 S HA 0.443 4.913 4.470 -0.000 0.000 0.273 143 S C -1.277 173.336 174.600 0.021 0.000 1.180 143 S CA -0.726 57.569 58.200 0.159 0.000 0.864 143 S CB 1.096 64.463 63.200 0.279 0.000 1.198 143 S HN 0.581 nan 8.310 nan 0.000 0.499 144 H N 0.233 119.339 119.070 0.059 0.000 2.562 144 H HA 0.580 5.136 4.556 -0.000 0.000 0.352 144 H C 0.453 175.865 175.328 0.140 0.000 1.125 144 H CA 0.666 56.614 56.048 -0.167 0.000 1.379 144 H CB 1.055 30.320 29.762 -0.829 0.000 1.464 144 H HN 0.826 nan 8.280 nan 0.000 0.563 145 G N 2.008 110.983 108.800 0.293 0.000 2.761 145 G HA2 0.357 4.317 3.960 -0.000 0.000 0.296 145 G HA3 0.357 4.317 3.960 -0.000 0.000 0.296 145 G C -0.629 174.425 174.900 0.257 0.000 1.416 145 G CA -0.551 44.731 45.100 0.303 0.000 1.105 145 G HN 0.516 nan 8.290 nan 0.000 0.565 146 E N 0.588 120.935 120.200 0.244 0.000 3.158 146 E HA 0.390 4.740 4.350 -0.000 0.000 0.260 146 E C 0.913 177.602 176.600 0.148 0.000 0.630 146 E CA -0.568 55.937 56.400 0.174 0.000 1.795 146 E CB 0.828 30.615 29.700 0.145 0.000 1.938 146 E HN 0.488 nan 8.360 nan 0.000 0.442 147 E N 1.436 121.705 120.200 0.115 0.000 1.928 147 E HA -0.219 4.131 4.350 -0.000 0.000 0.215 147 E C 1.020 177.669 176.600 0.081 0.000 0.964 147 E CA 1.825 58.309 56.400 0.141 0.000 0.882 147 E CB -0.193 29.581 29.700 0.123 0.000 0.814 147 E HN 0.416 nan 8.360 nan 0.000 0.565 148 N N 0.251 118.994 118.700 0.071 0.000 2.279 148 N HA 0.084 4.824 4.740 -0.000 0.000 0.226 148 N C -0.953 174.568 175.510 0.019 0.000 1.126 148 N CA 0.031 53.094 53.050 0.021 0.000 0.846 148 N CB 0.675 39.176 38.487 0.022 0.000 1.050 148 N HN -0.017 nan 8.380 nan 0.000 0.502 149 V N 1.108 121.049 119.914 0.045 0.000 2.709 149 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 149 V C -0.650 175.486 176.094 0.071 0.000 1.062 149 V CA -1.035 61.278 62.300 0.021 0.000 0.901 149 V CB 2.422 34.219 31.823 -0.044 0.000 1.003 149 V HN 0.159 nan 8.190 nan 0.000 0.425 150 I N 3.638 124.248 120.570 0.068 0.000 2.525 150 I HA 0.527 4.697 4.170 -0.000 0.000 0.301 150 I C -1.116 175.072 176.117 0.118 0.000 0.992 150 I CA -0.382 61.001 61.300 0.137 0.000 1.162 150 I CB 1.603 39.688 38.000 0.141 0.000 1.332 150 I HN 0.565 nan 8.210 nan 0.000 0.458 151 Y N 5.242 125.628 120.300 0.143 0.000 2.336 151 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 151 Y C 0.997 177.069 175.900 0.287 0.000 1.046 151 Y CA 0.268 58.485 58.100 0.196 0.000 1.198 151 Y CB 1.151 39.712 38.460 0.169 0.000 1.182 151 Y HN 0.672 nan 8.280 nan 0.000 0.502 152 G N 2.657 111.652 108.800 0.326 0.000 2.553 152 G HA2 0.088 4.048 3.960 -0.000 0.000 0.278 152 G HA3 0.088 4.048 3.960 -0.000 0.000 0.278 152 G C 0.757 175.899 174.900 0.403 0.000 1.349 152 G CA -0.395 44.869 45.100 0.273 0.000 1.037 152 G HN 0.777 nan 8.290 nan 0.000 0.508 153 K N -1.394 119.121 120.400 0.191 0.000 2.243 153 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 153 K C 1.145 177.894 176.600 0.247 0.000 1.051 153 K CA 1.769 58.144 56.287 0.146 0.000 0.970 153 K CB 0.079 32.535 32.500 -0.074 0.000 0.755 153 K HN 0.404 nan 8.250 nan 0.000 0.465 154 D N -0.577 119.932 120.400 0.181 0.000 2.369 154 D HA 0.174 4.814 4.640 -0.000 0.000 0.211 154 D C 0.880 177.267 176.300 0.146 0.000 1.077 154 D CA 0.375 54.461 54.000 0.144 0.000 0.842 154 D CB 0.915 41.765 40.800 0.084 0.000 0.947 154 D HN 0.358 nan 8.370 nan 0.000 0.509 155 G N -1.003 107.903 108.800 0.177 0.000 2.586 155 G HA2 0.396 4.356 3.960 -0.000 0.000 0.105 155 G HA3 0.396 4.356 3.960 -0.000 0.000 0.105 155 G C -1.788 173.084 174.900 -0.046 0.000 1.129 155 G CA -0.033 45.113 45.100 0.077 0.000 1.127 155 G HN 0.150 nan 8.290 nan 0.000 0.532 156 V N 1.581 121.411 119.914 -0.141 0.000 2.671 156 V HA 0.575 4.695 4.120 -0.000 0.000 0.292 156 V C -0.558 175.456 176.094 -0.132 0.000 1.115 156 V CA 0.019 62.140 62.300 -0.298 0.000 0.918 156 V CB 1.549 33.069 31.823 -0.505 0.000 1.036 156 V HN 1.246 nan 8.190 nan 0.000 0.445 157 T N 4.501 119.015 114.554 -0.066 0.000 2.918 157 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 157 T C -2.979 171.712 174.700 -0.014 0.000 1.026 157 T CA -2.407 59.680 62.100 -0.022 0.000 1.031 157 T CB 2.078 70.959 68.868 0.021 0.000 1.046 157 T HN 0.402 nan 8.240 nan 0.000 0.479 158 P HA 0.264 nan 4.420 nan 0.000 0.270 158 P C 0.789 178.091 177.300 0.004 0.000 1.242 158 P CA -0.291 62.801 63.100 -0.012 0.000 0.768 158 P CB 0.323 32.007 31.700 -0.026 0.000 0.820 159 I N 2.586 123.165 120.570 0.016 0.000 2.479 159 I HA -0.300 3.870 4.170 -0.000 0.000 0.258 159 I C 2.385 178.492 176.117 -0.016 0.000 1.165 159 I CA 1.664 62.982 61.300 0.031 0.000 1.422 159 I CB -0.383 37.653 38.000 0.060 0.000 1.087 159 I HN 0.418 nan 8.210 nan 0.000 0.441 160 K N 0.703 121.071 120.400 -0.054 0.000 2.062 160 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 160 K C 1.515 178.065 176.600 -0.084 0.000 1.051 160 K CA 1.562 57.793 56.287 -0.093 0.000 0.941 160 K CB 0.064 32.501 32.500 -0.105 0.000 0.719 160 K HN 0.202 nan 8.250 nan 0.000 0.440 161 D N 0.907 121.270 120.400 -0.063 0.000 2.219 161 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 161 D C 1.888 178.142 176.300 -0.076 0.000 0.970 161 D CA 0.745 54.688 54.000 -0.095 0.000 0.851 161 D CB 0.007 40.783 40.800 -0.040 0.000 0.943 161 D HN 0.238 nan 8.370 nan 0.000 0.488 162 L N 0.622 121.883 121.223 0.064 0.000 2.056 162 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 162 L C 2.523 179.585 176.870 0.319 0.000 1.078 162 L CA 1.648 56.628 54.840 0.234 0.000 0.749 162 L CB -0.812 41.373 42.059 0.209 0.000 0.901 162 L HN 0.147 nan 8.230 nan 0.000 0.433 163 T N -3.291 111.329 114.554 0.110 0.000 3.067 163 T HA 0.105 4.455 4.350 -0.000 0.000 0.261 163 T C 1.909 176.793 174.700 0.306 0.000 1.110 163 T CA 0.546 62.748 62.100 0.170 0.000 1.113 163 T CB -0.052 68.671 68.868 -0.243 0.000 0.917 163 T HN 0.248 nan 8.240 nan 0.000 0.499 164 A N 2.042 124.860 122.820 -0.003 0.000 1.986 164 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 164 A C 2.189 179.734 177.584 -0.065 0.000 1.171 164 A CA 1.556 53.525 52.037 -0.112 0.000 0.640 164 A CB -1.042 17.793 19.000 -0.276 0.000 0.811 164 A HN 0.735 nan 8.150 nan 0.000 0.451 165 H N -2.055 117.058 119.070 0.071 0.000 2.491 165 H HA -0.031 4.525 4.556 -0.000 0.000 0.290 165 H C 0.367 175.518 175.328 -0.295 0.000 1.050 165 H CA 0.910 56.844 56.048 -0.190 0.000 1.309 165 H CB -0.210 29.302 29.762 -0.416 0.000 1.392 165 H HN 0.614 nan 8.280 nan 0.000 0.554 166 F N 1.007 121.119 119.950 0.270 0.000 2.798 166 F HA 0.243 4.770 4.527 0.000 0.000 0.291 166 F C 0.894 176.858 175.800 0.273 0.000 1.174 166 F CA -0.236 57.866 58.000 0.169 0.000 1.392 166 F CB 0.164 39.239 39.000 0.125 0.000 0.966 166 F HN -0.223 nan 8.300 nan 0.000 0.509 167 R N -0.413 120.302 120.500 0.358 0.000 2.457 167 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 167 R C 1.631 178.046 176.300 0.191 0.000 1.024 167 R CA -0.008 56.297 56.100 0.342 0.000 1.025 167 R CB 0.976 31.399 30.300 0.205 0.000 1.063 167 R HN 0.376 nan 8.270 nan 0.000 0.493 168 G N 1.852 110.766 108.800 0.190 0.000 2.624 168 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.221 168 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.221 168 G C 1.388 176.338 174.900 0.083 0.000 1.169 168 G CA 1.400 46.572 45.100 0.120 0.000 0.771 168 G HN 0.720 nan 8.290 nan 0.000 0.598 169 A N 1.246 124.113 122.820 0.078 0.000 1.881 169 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 169 A C 2.302 179.910 177.584 0.040 0.000 1.215 169 A CA 2.343 54.411 52.037 0.052 0.000 0.648 169 A CB -0.405 18.620 19.000 0.043 0.000 0.832 169 A HN 0.561 nan 8.150 nan 0.000 0.455 170 R N -2.194 118.330 120.500 0.040 0.000 2.468 170 R HA 0.330 4.670 4.340 -0.000 0.000 0.280 170 R C -0.018 176.278 176.300 -0.007 0.000 0.963 170 R CA 0.501 56.611 56.100 0.017 0.000 1.083 170 R CB -0.486 29.823 30.300 0.015 0.000 1.200 170 R HN 0.374 nan 8.270 nan 0.000 0.541 171 C N 2.508 121.812 119.300 0.006 0.000 3.482 171 C HA 0.279 4.739 4.460 -0.000 0.000 0.208 171 C C 1.095 176.085 174.990 0.000 0.000 1.306 171 C CA -0.763 58.239 59.018 -0.027 0.000 1.254 171 C CB 0.151 27.845 27.740 -0.076 0.000 1.832 171 C HN 0.405 nan 8.230 nan 0.000 0.554 172 K N 0.186 120.597 120.400 0.019 0.000 2.280 172 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 172 K C 1.436 178.060 176.600 0.038 0.000 1.047 172 K CA 1.771 58.079 56.287 0.035 0.000 0.942 172 K CB -0.437 32.086 32.500 0.038 0.000 0.739 172 K HN 0.780 nan 8.250 nan 0.000 0.457 173 T N 0.217 114.794 114.554 0.038 0.000 3.113 173 T HA 0.101 4.451 4.350 -0.000 0.000 0.256 173 T C 1.386 176.098 174.700 0.021 0.000 1.131 173 T CA 0.373 62.509 62.100 0.060 0.000 1.074 173 T CB 0.034 68.973 68.868 0.118 0.000 0.944 173 T HN 0.099 nan 8.240 nan 0.000 0.516 174 L N 0.758 121.958 121.223 -0.038 0.000 3.218 174 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 174 L C -0.133 176.714 176.870 -0.039 0.000 1.287 174 L CA -0.302 54.484 54.840 -0.090 0.000 1.024 174 L CB 0.459 42.397 42.059 -0.201 0.000 1.409 174 L HN 0.217 nan 8.230 nan 0.000 0.580 175 L N 0.683 121.915 121.223 0.015 0.000 2.380 175 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 175 L C 0.778 177.692 176.870 0.073 0.000 1.138 175 L CA 0.358 55.230 54.840 0.053 0.000 0.832 175 L CB 0.604 42.705 42.059 0.069 0.000 1.124 175 L HN 0.332 nan 8.230 nan 0.000 0.454 176 E N 0.722 120.985 120.200 0.104 0.000 3.065 176 E HA -0.261 4.089 4.350 -0.000 0.000 0.277 176 E C -0.748 175.951 176.600 0.165 0.000 1.008 176 E CA 0.869 57.374 56.400 0.175 0.000 0.864 176 E CB -0.821 28.986 29.700 0.179 0.000 1.439 176 E HN 0.466 nan 8.360 nan 0.000 0.445 177 K N 0.679 121.073 120.400 -0.010 0.000 2.270 177 K HA 0.345 4.665 4.320 -0.000 0.000 0.255 177 K C -2.584 173.813 176.600 -0.338 0.000 0.936 177 K CA -2.269 53.898 56.287 -0.201 0.000 0.809 177 K CB 1.637 34.025 32.500 -0.186 0.000 1.131 177 K HN -0.169 nan 8.250 nan 0.000 0.427 178 P HA 0.040 nan 4.420 nan 0.000 0.271 178 P C -1.257 175.850 177.300 -0.322 0.000 1.220 178 P CA -0.129 62.670 63.100 -0.502 0.000 0.768 178 P CB 0.552 31.870 31.700 -0.637 0.000 0.848 179 K N 3.086 123.253 120.400 -0.387 0.000 2.367 179 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 179 K C -0.795 175.489 176.600 -0.526 0.000 1.000 179 K CA -0.707 55.291 56.287 -0.481 0.000 0.891 179 K CB 0.882 32.925 32.500 -0.762 0.000 1.117 179 K HN 0.280 nan 8.250 nan 0.000 0.443 180 L N 4.439 125.308 121.223 -0.590 0.000 2.298 180 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 180 L C -1.108 175.305 176.870 -0.762 0.000 1.013 180 L CA -0.191 54.347 54.840 -0.503 0.000 0.824 180 L CB 0.431 42.431 42.059 -0.098 0.000 1.221 180 L HN 0.470 nan 8.230 nan 0.000 0.418 181 F N 4.022 123.688 119.950 -0.472 0.000 2.402 181 F HA 0.483 5.010 4.527 0.000 0.000 0.355 181 F C -0.357 175.296 175.800 -0.244 0.000 1.123 181 F CA -0.423 57.403 58.000 -0.290 0.000 1.021 181 F CB 0.866 39.669 39.000 -0.327 0.000 1.160 181 F HN 0.188 nan 8.300 nan 0.000 0.451 182 F N 4.696 124.691 119.950 0.075 0.000 2.332 182 F HA 0.502 5.029 4.527 0.000 0.000 0.368 182 F C -0.097 175.784 175.800 0.135 0.000 1.110 182 F CA -0.950 57.142 58.000 0.152 0.000 1.087 182 F CB 0.683 39.743 39.000 0.100 0.000 1.235 182 F HN 0.205 nan 8.300 nan 0.000 0.470 183 I N 3.095 123.793 120.570 0.212 0.000 2.339 183 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 183 I C -0.273 175.741 176.117 -0.172 0.000 0.994 183 I CA -0.684 60.601 61.300 -0.025 0.000 1.191 183 I CB 1.561 39.426 38.000 -0.225 0.000 1.343 183 I HN 0.413 nan 8.210 nan 0.000 0.458 184 Q N 6.600 126.363 119.800 -0.061 0.000 2.706 184 Q HA 0.551 4.891 4.340 -0.000 0.000 0.250 184 Q C -1.065 174.870 176.000 -0.109 0.000 1.120 184 Q CA -0.509 55.261 55.803 -0.056 0.000 0.972 184 Q CB 1.153 29.982 28.738 0.151 0.000 1.173 184 Q HN 0.686 nan 8.270 nan 0.000 0.522 185 A N 2.517 125.191 122.820 -0.244 0.000 2.252 185 A HA 0.474 4.794 4.320 -0.000 0.000 0.309 185 A C -0.250 177.312 177.584 -0.036 0.000 1.285 185 A CA -0.574 51.387 52.037 -0.126 0.000 0.900 185 A CB 0.262 19.165 19.000 -0.161 0.000 1.157 185 A HN 0.784 nan 8.150 nan 0.000 0.536 186 C N 3.349 122.651 119.300 0.003 0.000 2.593 186 C HA 0.273 4.733 4.460 -0.000 0.000 0.409 186 C C 1.919 176.989 174.990 0.132 0.000 1.304 186 C CA -0.633 58.415 59.018 0.051 0.000 2.007 186 C CB 0.007 27.748 27.740 0.002 0.000 2.614 186 C HN 1.017 nan 8.230 nan 0.000 0.585 187 R N 2.019 122.570 120.500 0.086 0.000 2.094 187 R HA 0.270 4.610 4.340 -0.000 0.000 0.214 187 R C 1.238 177.511 176.300 -0.045 0.000 1.174 187 R CA 1.335 57.465 56.100 0.050 0.000 0.919 187 R CB -1.173 29.149 30.300 0.038 0.000 0.795 187 R HN 1.123 nan 8.270 nan 0.000 0.465 210 R N 1.464 121.884 120.500 -0.134 0.000 2.668 210 R HA 0.823 5.163 4.340 -0.000 0.000 0.279 210 R C -0.367 175.809 176.300 -0.208 0.000 0.976 210 R CA -0.748 55.159 56.100 -0.321 0.000 0.978 210 R CB 1.100 31.228 30.300 -0.287 0.000 1.133 210 R HN 0.491 nan 8.270 nan 0.000 0.484 211 Y N -1.589 118.640 120.300 -0.118 0.000 2.686 211 Y HA 0.665 5.215 4.550 -0.000 0.000 0.330 211 Y C -0.390 175.426 175.900 -0.141 0.000 1.082 211 Y CA -1.408 56.608 58.100 -0.140 0.000 1.158 211 Y CB 1.446 39.787 38.460 -0.199 0.000 1.333 211 Y HN 0.114 nan 8.280 nan 0.000 0.519 212 K N 1.900 122.332 120.400 0.053 0.000 2.690 212 K HA 0.409 4.729 4.320 -0.000 0.000 0.243 212 K C -1.824 174.724 176.600 -0.088 0.000 0.982 212 K CA -0.326 55.940 56.287 -0.035 0.000 0.955 212 K CB 1.129 33.592 32.500 -0.061 0.000 1.185 212 K HN 0.812 nan 8.250 nan 0.000 0.467 213 I N 5.990 126.493 120.570 -0.111 0.000 2.416 213 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 213 I C -1.660 174.331 176.117 -0.210 0.000 1.051 213 I CA -1.732 59.423 61.300 -0.242 0.000 1.375 213 I CB 0.668 38.517 38.000 -0.253 0.000 1.407 213 I HN 0.305 nan 8.210 nan 0.000 0.516 214 P HA 0.064 nan 4.420 nan 0.000 0.271 214 P C -0.653 176.540 177.300 -0.179 0.000 1.216 214 P CA -0.104 62.865 63.100 -0.219 0.000 0.771 214 P CB 0.891 32.425 31.700 -0.276 0.000 0.864 215 V N 3.608 123.448 119.914 -0.124 0.000 2.239 215 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 215 V C 0.393 176.466 176.094 -0.036 0.000 1.056 215 V CA -0.091 62.177 62.300 -0.053 0.000 0.830 215 V CB 0.237 32.046 31.823 -0.023 0.000 1.090 215 V HN 0.549 nan 8.190 nan 0.000 0.459 216 E N 2.222 122.403 120.200 -0.032 0.000 2.293 216 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 216 E C -0.265 176.520 176.600 0.309 0.000 0.879 216 E CA -0.736 55.717 56.400 0.089 0.000 0.756 216 E CB 2.821 32.531 29.700 0.016 0.000 1.208 216 E HN 0.651 nan 8.360 nan 0.000 0.428 217 A N 2.639 125.627 122.820 0.279 0.000 2.520 217 A HA 0.057 4.377 4.320 -0.000 0.000 0.235 217 A C 0.291 178.082 177.584 0.346 0.000 1.065 217 A CA 0.769 52.972 52.037 0.276 0.000 0.764 217 A CB 0.023 19.143 19.000 0.200 0.000 1.002 217 A HN 0.877 nan 8.150 nan 0.000 0.502 218 D N -1.042 119.531 120.400 0.287 0.000 3.012 218 D HA -0.179 4.461 4.640 -0.000 0.000 0.222 218 D C -0.435 175.912 176.300 0.078 0.000 1.167 218 D CA 1.380 55.502 54.000 0.202 0.000 0.854 218 D CB -1.851 39.023 40.800 0.124 0.000 1.107 218 D HN 0.451 nan 8.370 nan 0.000 0.421 219 F N 0.058 120.083 119.950 0.125 0.000 2.378 219 F HA 0.647 5.174 4.527 -0.000 0.000 0.325 219 F C 0.716 176.545 175.800 0.048 0.000 1.097 219 F CA -0.661 57.395 58.000 0.093 0.000 1.079 219 F CB 1.351 40.472 39.000 0.202 0.000 1.240 219 F HN -0.090 nan 8.300 nan 0.000 0.519 220 L N 2.369 123.625 121.223 0.054 0.000 2.526 220 L HA 0.504 4.844 4.340 -0.000 0.000 0.263 220 L C -1.967 174.774 176.870 -0.216 0.000 0.943 220 L CA -0.285 54.562 54.840 0.011 0.000 0.859 220 L CB 1.252 43.286 42.059 -0.040 0.000 1.313 220 L HN 0.443 nan 8.230 nan 0.000 0.406 221 F N 3.604 123.613 119.950 0.099 0.000 2.495 221 F HA 0.768 5.295 4.527 -0.000 0.000 0.327 221 F C 0.371 176.176 175.800 0.007 0.000 1.103 221 F CA -0.504 57.545 58.000 0.082 0.000 0.949 221 F CB 2.287 41.357 39.000 0.118 0.000 1.142 221 F HN 0.486 nan 8.300 nan 0.000 0.457 222 A N 3.511 126.407 122.820 0.127 0.000 2.586 222 A HA 0.448 4.768 4.320 -0.000 0.000 0.320 222 A C -1.922 175.741 177.584 0.132 0.000 1.281 222 A CA -0.420 51.700 52.037 0.139 0.000 0.775 222 A CB -0.219 18.864 19.000 0.139 0.000 1.122 222 A HN 0.671 nan 8.150 nan 0.000 0.470 223 Y N 2.521 122.796 120.300 -0.041 0.000 2.353 223 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 223 Y C 0.602 176.316 175.900 -0.310 0.000 0.972 223 Y CA -0.019 58.000 58.100 -0.135 0.000 1.157 223 Y CB 1.217 39.602 38.460 -0.124 0.000 1.157 223 Y HN 0.602 nan 8.280 nan 0.000 0.495 224 S N 2.599 117.989 115.700 -0.517 0.000 2.568 224 S HA 0.581 5.051 4.470 -0.000 0.000 0.302 224 S C 0.288 174.758 174.600 -0.216 0.000 1.082 224 S CA 0.107 58.014 58.200 -0.489 0.000 1.009 224 S CB 1.574 64.087 63.200 -1.144 0.000 1.069 224 S HN 0.735 nan 8.310 nan 0.000 0.500 225 T N 0.108 114.645 114.554 -0.028 0.000 3.028 225 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 225 T C 0.324 175.062 174.700 0.064 0.000 0.979 225 T CA 0.227 62.362 62.100 0.058 0.000 1.004 225 T CB -0.712 68.227 68.868 0.118 0.000 1.120 225 T HN 0.571 nan 8.240 nan 0.000 0.482 226 V N 4.915 124.897 119.914 0.113 0.000 2.644 226 V HA 0.129 4.249 4.120 -0.000 0.000 0.303 226 V C -1.959 174.181 176.094 0.075 0.000 1.058 226 V CA -0.953 61.457 62.300 0.182 0.000 1.228 226 V CB -0.708 31.335 31.823 0.367 0.000 0.861 226 V HN 0.352 nan 8.190 nan 0.000 0.484 239 S N 0.349 116.038 115.700 -0.018 0.000 2.549 239 S HA 0.155 4.625 4.470 -0.000 0.000 0.286 239 S C 1.112 175.779 174.600 0.112 0.000 1.314 239 S CA 0.034 58.233 58.200 -0.001 0.000 1.062 239 S CB 0.232 63.473 63.200 0.068 0.000 0.865 239 S HN 0.503 nan 8.310 nan 0.000 0.498 240 W N 4.262 125.536 121.300 -0.043 0.000 2.335 240 W HA -0.080 4.580 4.660 -0.000 0.000 0.311 240 W C 1.951 178.507 176.519 0.061 0.000 1.213 240 W CA 0.444 57.721 57.345 -0.114 0.000 1.274 240 W CB -1.478 27.806 29.460 -0.293 0.000 1.148 240 W HN 0.948 nan 8.180 nan 0.000 0.498 241 F N 0.741 120.837 119.950 0.243 0.000 2.046 241 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 241 F C 2.230 178.114 175.800 0.140 0.000 1.123 241 F CA 2.270 60.380 58.000 0.182 0.000 1.199 241 F CB -1.005 38.092 39.000 0.163 0.000 0.972 241 F HN -0.316 nan 8.300 nan 0.000 0.474 242 V N 0.465 120.373 119.914 -0.009 0.000 2.287 242 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 242 V C 2.528 178.546 176.094 -0.128 0.000 1.053 242 V CA 2.134 64.333 62.300 -0.169 0.000 1.027 242 V CB -0.888 30.929 31.823 -0.010 0.000 0.646 242 V HN 0.356 nan 8.190 nan 0.000 0.447 243 Q N -0.074 119.719 119.800 -0.010 0.000 2.077 243 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 243 Q C 2.362 178.361 176.000 -0.002 0.000 0.989 243 Q CA 2.323 58.135 55.803 0.015 0.000 0.853 243 Q CB -0.941 27.849 28.738 0.088 0.000 0.907 243 Q HN 0.664 nan 8.270 nan 0.000 0.418 244 A N 0.134 122.961 122.820 0.012 0.000 1.898 244 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 244 A C 2.097 179.649 177.584 -0.054 0.000 1.181 244 A CA 1.355 53.399 52.037 0.012 0.000 0.620 244 A CB -0.707 18.336 19.000 0.071 0.000 0.819 244 A HN 0.375 nan 8.150 nan 0.000 0.442 245 L N 0.058 121.172 121.223 -0.182 0.000 1.989 245 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 245 L C 2.482 179.291 176.870 -0.103 0.000 1.071 245 L CA 2.465 57.188 54.840 -0.195 0.000 0.749 245 L CB -1.013 40.792 42.059 -0.423 0.000 0.890 245 L HN 0.462 nan 8.230 nan 0.000 0.431 246 C N -1.114 118.124 119.300 -0.104 0.000 2.413 246 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 246 C C 3.246 178.202 174.990 -0.056 0.000 1.236 246 C CA 1.246 60.219 59.018 -0.075 0.000 1.735 246 C CB -1.197 26.501 27.740 -0.069 0.000 2.031 246 C HN 0.797 nan 8.230 nan 0.000 0.474 247 S N 0.797 116.476 115.700 -0.034 0.000 2.356 247 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 247 S C 1.756 176.362 174.600 0.010 0.000 1.032 247 S CA 1.632 59.823 58.200 -0.014 0.000 1.005 247 S CB -0.318 62.883 63.200 0.002 0.000 0.867 247 S HN 0.490 nan 8.310 nan 0.000 0.449 248 I N 0.958 121.547 120.570 0.031 0.000 2.252 248 I HA -0.058 4.111 4.170 -0.000 0.000 0.245 248 I C 2.364 178.533 176.117 0.087 0.000 1.102 248 I CA 0.842 62.198 61.300 0.093 0.000 1.385 248 I CB -1.264 36.784 38.000 0.080 0.000 1.064 248 I HN 0.348 nan 8.210 nan 0.000 0.414 249 L N 1.328 122.560 121.223 0.015 0.000 2.141 249 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 249 L C 2.627 179.467 176.870 -0.051 0.000 1.094 249 L CA 1.769 56.594 54.840 -0.026 0.000 0.763 249 L CB -0.827 41.142 42.059 -0.149 0.000 0.908 249 L HN 0.409 nan 8.230 nan 0.000 0.437 250 E N -0.957 119.206 120.200 -0.062 0.000 2.072 250 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 250 E C 1.980 178.540 176.600 -0.066 0.000 0.985 250 E CA 1.473 57.830 56.400 -0.073 0.000 0.801 250 E CB -0.354 29.300 29.700 -0.078 0.000 0.750 250 E HN 0.630 nan 8.360 nan 0.000 0.452 251 E N -0.479 119.681 120.200 -0.066 0.000 2.122 251 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 251 E C 1.318 177.747 176.600 -0.286 0.000 0.977 251 E CA 0.631 56.928 56.400 -0.172 0.000 0.820 251 E CB 0.194 29.781 29.700 -0.189 0.000 0.770 251 E HN 0.455 nan 8.360 nan 0.000 0.462 252 H N -1.631 117.448 119.070 0.015 0.000 2.893 252 H HA 0.186 4.742 4.556 -0.000 0.000 0.270 252 H C 1.581 176.949 175.328 0.067 0.000 1.095 252 H CA 0.502 56.573 56.048 0.039 0.000 1.186 252 H CB 1.046 30.833 29.762 0.041 0.000 1.562 252 H HN 0.237 nan 8.280 nan 0.000 0.536 253 G N 1.358 110.241 108.800 0.139 0.000 2.517 253 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 253 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 253 G C 1.479 176.514 174.900 0.225 0.000 1.109 253 G CA 0.720 45.918 45.100 0.163 0.000 0.746 253 G HN 0.256 nan 8.290 nan 0.000 0.576 254 K N 0.185 120.681 120.400 0.160 0.000 2.414 254 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 254 K C 0.791 177.493 176.600 0.170 0.000 1.026 254 K CA 0.506 56.892 56.287 0.165 0.000 1.108 254 K CB 0.642 33.199 32.500 0.094 0.000 0.855 254 K HN 0.458 nan 8.250 nan 0.000 0.517 255 D N -0.699 119.823 120.400 0.203 0.000 2.348 255 D HA 0.027 4.667 4.640 -0.000 0.000 0.283 255 D C 0.595 177.083 176.300 0.312 0.000 1.096 255 D CA -0.112 54.012 54.000 0.207 0.000 0.863 255 D CB 0.542 41.436 40.800 0.158 0.000 1.465 255 D HN 0.011 nan 8.370 nan 0.000 0.515 256 L N 1.003 122.387 121.223 0.268 0.000 2.416 256 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 256 L C 0.575 177.430 176.870 -0.025 0.000 1.093 256 L CA -0.621 54.323 54.840 0.175 0.000 0.801 256 L CB 1.623 43.722 42.059 0.067 0.000 1.191 256 L HN -0.063 nan 8.230 nan 0.000 0.459 257 E N 0.472 120.503 120.200 -0.282 0.000 2.248 257 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 257 E C 0.701 177.113 176.600 -0.312 0.000 1.008 257 E CA -0.537 55.468 56.400 -0.658 0.000 0.856 257 E CB 1.837 31.116 29.700 -0.701 0.000 1.120 257 E HN 0.480 nan 8.360 nan 0.000 0.397 258 I N 1.181 121.560 120.570 -0.318 0.000 2.194 258 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 258 I C 2.063 178.161 176.117 -0.031 0.000 1.093 258 I CA 1.287 62.517 61.300 -0.117 0.000 1.355 258 I CB -0.552 37.404 38.000 -0.074 0.000 1.046 258 I HN 0.410 nan 8.210 nan 0.000 0.413 259 M N 0.418 119.983 119.600 -0.058 0.000 2.213 259 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 259 M C 2.327 178.624 176.300 -0.005 0.000 1.062 259 M CA 1.665 56.958 55.300 -0.011 0.000 1.105 259 M CB -1.214 31.376 32.600 -0.016 0.000 1.385 259 M HN 0.471 nan 8.290 nan 0.000 0.417 260 Q N -0.418 119.360 119.800 -0.037 0.000 2.020 260 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 260 Q C 2.097 178.090 176.000 -0.011 0.000 0.974 260 Q CA 1.077 56.862 55.803 -0.030 0.000 0.829 260 Q CB -0.041 28.668 28.738 -0.048 0.000 0.894 260 Q HN 0.395 nan 8.270 nan 0.000 0.433 261 I N 1.087 121.661 120.570 0.006 0.000 2.087 261 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 261 I C 2.368 178.536 176.117 0.085 0.000 1.054 261 I CA 1.696 63.028 61.300 0.052 0.000 1.311 261 I CB -1.047 37.017 38.000 0.107 0.000 1.024 261 I HN 0.264 nan 8.210 nan 0.000 0.402 262 L N -0.063 121.229 121.223 0.115 0.000 2.217 262 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 262 L C 2.599 179.552 176.870 0.138 0.000 1.107 262 L CA 1.010 55.950 54.840 0.166 0.000 0.783 262 L CB -0.801 41.372 42.059 0.190 0.000 0.919 262 L HN 0.246 nan 8.230 nan 0.000 0.442 263 T N -0.538 114.068 114.554 0.087 0.000 2.746 263 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 263 T C 2.078 176.817 174.700 0.064 0.000 1.039 263 T CA 1.355 63.496 62.100 0.069 0.000 1.142 263 T CB -0.116 68.774 68.868 0.037 0.000 0.866 263 T HN 0.218 nan 8.240 nan 0.000 0.444 264 R N 0.231 120.757 120.500 0.043 0.000 2.096 264 R HA -0.011 4.328 4.340 -0.000 0.000 0.235 264 R C 2.426 178.763 176.300 0.061 0.000 1.127 264 R CA 0.708 56.824 56.100 0.027 0.000 0.968 264 R CB -0.619 29.674 30.300 -0.011 0.000 0.861 264 R HN 0.219 nan 8.270 nan 0.000 0.440 265 V N 1.457 121.430 119.914 0.099 0.000 2.223 265 V HA -0.305 3.815 4.120 -0.000 0.000 0.244 265 V C 1.660 177.866 176.094 0.187 0.000 1.045 265 V CA 1.996 64.381 62.300 0.142 0.000 1.000 265 V CB -0.601 31.327 31.823 0.176 0.000 0.635 265 V HN 0.354 nan 8.190 nan 0.000 0.445 266 N N 0.428 119.251 118.700 0.204 0.000 2.073 266 N HA -0.268 4.472 4.740 -0.000 0.000 0.199 266 N C 1.626 177.223 175.510 0.146 0.000 1.023 266 N CA 2.175 55.339 53.050 0.190 0.000 0.880 266 N CB -0.769 37.808 38.487 0.149 0.000 1.052 266 N HN 0.598 nan 8.380 nan 0.000 0.449 267 D N 0.289 120.747 120.400 0.097 0.000 2.116 267 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 267 D C 1.935 178.254 176.300 0.032 0.000 0.998 267 D CA 1.220 55.255 54.000 0.058 0.000 0.836 267 D CB 0.081 40.898 40.800 0.029 0.000 0.951 267 D HN 0.356 nan 8.370 nan 0.000 0.449 268 R N -0.015 120.501 120.500 0.027 0.000 2.073 268 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 268 R C 2.577 178.866 176.300 -0.018 0.000 1.120 268 R CA 1.287 57.359 56.100 -0.047 0.000 0.967 268 R CB -0.837 29.432 30.300 -0.052 0.000 0.862 268 R HN 0.260 nan 8.270 nan 0.000 0.436 269 V N 0.794 120.787 119.914 0.132 0.000 2.490 269 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 269 V C 2.244 178.410 176.094 0.121 0.000 1.061 269 V CA 1.936 64.341 62.300 0.175 0.000 1.064 269 V CB -0.487 31.540 31.823 0.339 0.000 0.670 269 V HN 0.294 nan 8.190 nan 0.000 0.461 270 A N 0.198 123.127 122.820 0.182 0.000 1.933 270 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 270 A C 2.413 180.072 177.584 0.124 0.000 1.175 270 A CA 1.753 53.936 52.037 0.242 0.000 0.628 270 A CB -0.625 18.475 19.000 0.167 0.000 0.814 270 A HN 0.589 nan 8.150 nan 0.000 0.444 271 R N -1.543 118.929 120.500 -0.047 0.000 2.148 271 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 271 R C 1.673 177.791 176.300 -0.304 0.000 1.088 271 R CA 1.202 57.212 56.100 -0.150 0.000 0.985 271 R CB -0.387 29.790 30.300 -0.204 0.000 0.880 271 R HN 0.735 nan 8.270 nan 0.000 0.451 272 H N -1.453 117.291 119.070 -0.544 0.000 2.557 272 H HA -0.087 4.469 4.556 -0.000 0.000 0.287 272 H C -0.210 174.652 175.328 -0.775 0.000 1.043 272 H CA 0.916 56.380 56.048 -0.973 0.000 1.226 272 H CB 0.056 28.567 29.762 -2.085 0.000 1.361 272 H HN 0.051 nan 8.280 nan 0.000 0.592 273 F N 0.208 120.114 119.950 -0.074 0.000 2.531 273 F HA 0.261 4.788 4.527 -0.000 0.000 0.333 273 F C -0.386 175.422 175.800 0.013 0.000 1.292 273 F CA -0.616 57.398 58.000 0.023 0.000 1.184 273 F CB 0.901 39.945 39.000 0.072 0.000 1.426 273 F HN -0.050 nan 8.300 nan 0.000 0.559 274 E N 1.269 121.562 120.200 0.156 0.000 2.751 274 E HA 0.216 4.566 4.350 -0.000 0.000 0.219 274 E C 0.111 176.778 176.600 0.112 0.000 1.060 274 E CA -0.481 55.983 56.400 0.107 0.000 0.893 274 E CB 0.771 30.502 29.700 0.051 0.000 1.300 274 E HN 0.450 nan 8.360 nan 0.000 0.433 287 Q N 0.898 120.322 119.800 -0.626 0.000 2.892 287 Q HA 0.746 5.085 4.340 -0.000 0.000 0.307 287 Q C -1.122 174.942 176.000 0.107 0.000 1.039 287 Q CA -1.032 54.705 55.803 -0.110 0.000 0.792 287 Q CB 2.815 31.570 28.738 0.029 0.000 1.504 287 Q HN 0.589 nan 8.270 nan 0.000 0.487 288 I N 0.341 120.999 120.570 0.148 0.000 2.828 288 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 288 I C -2.759 173.437 176.117 0.132 0.000 1.459 288 I CA -2.212 59.203 61.300 0.191 0.000 1.015 288 I CB 2.481 40.570 38.000 0.148 0.000 1.345 288 I HN 0.476 nan 8.210 nan 0.000 0.449 289 P HA 0.288 nan 4.420 nan 0.000 0.274 289 P C -1.399 175.947 177.300 0.077 0.000 1.237 289 P CA -0.384 62.736 63.100 0.033 0.000 0.793 289 P CB 0.455 32.157 31.700 0.004 0.000 0.977 290 C N -0.193 119.144 119.300 0.062 0.000 2.507 290 C HA 0.765 5.225 4.460 -0.000 0.000 0.319 290 C C -0.430 174.619 174.990 0.099 0.000 1.208 290 C CA -0.901 58.162 59.018 0.074 0.000 1.619 290 C CB 0.646 28.411 27.740 0.041 0.000 2.230 290 C HN 0.316 nan 8.230 nan 0.000 0.492 291 V N 3.649 123.626 119.914 0.104 0.000 2.384 291 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 291 V C -0.074 176.091 176.094 0.117 0.000 1.020 291 V CA -0.312 62.060 62.300 0.120 0.000 0.850 291 V CB 1.348 33.239 31.823 0.113 0.000 0.987 291 V HN 0.829 nan 8.190 nan 0.000 0.436 292 V N 3.957 123.968 119.914 0.163 0.000 2.347 292 V HA 0.469 4.589 4.120 -0.000 0.000 0.280 292 V C 0.242 176.464 176.094 0.214 0.000 1.021 292 V CA -0.071 62.334 62.300 0.174 0.000 0.847 292 V CB 1.603 33.532 31.823 0.178 0.000 0.990 292 V HN 0.874 nan 8.190 nan 0.000 0.444 293 S N 4.702 120.498 115.700 0.160 0.000 2.478 293 S HA 0.669 5.139 4.470 -0.000 0.000 0.312 293 S C 0.084 174.785 174.600 0.167 0.000 1.094 293 S CA -0.584 57.710 58.200 0.157 0.000 1.081 293 S CB 1.200 64.466 63.200 0.110 0.000 1.007 293 S HN 0.668 nan 8.310 nan 0.000 0.475 294 M N 4.743 124.469 119.600 0.210 0.000 2.412 294 M HA 0.410 4.890 4.480 -0.000 0.000 0.315 294 M C -0.337 176.090 176.300 0.211 0.000 1.092 294 M CA 0.032 55.457 55.300 0.209 0.000 0.974 294 M CB 0.434 33.196 32.600 0.270 0.000 1.437 294 M HN 0.489 nan 8.290 nan 0.000 0.524 295 L N 0.540 121.884 121.223 0.201 0.000 2.506 295 L HA 0.059 4.399 4.340 -0.000 0.000 0.281 295 L C 1.313 178.290 176.870 0.179 0.000 1.228 295 L CA 0.630 55.619 54.840 0.248 0.000 0.850 295 L CB 0.482 42.686 42.059 0.241 0.000 1.110 295 L HN 0.419 nan 8.230 nan 0.000 0.496 296 T N -2.185 112.470 114.554 0.168 0.000 3.010 296 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 296 T C 0.434 175.031 174.700 -0.172 0.000 1.020 296 T CA -0.256 61.856 62.100 0.020 0.000 0.938 296 T CB 0.466 69.370 68.868 0.060 0.000 1.049 296 T HN 0.470 nan 8.240 nan 0.000 0.522 297 K N 0.837 120.977 120.400 -0.434 0.000 2.469 297 K HA 0.473 4.793 4.320 -0.000 0.000 0.268 297 K C -1.123 175.305 176.600 -0.287 0.000 1.027 297 K CA -0.765 55.216 56.287 -0.511 0.000 0.893 297 K CB 1.834 33.751 32.500 -0.972 0.000 1.460 297 K HN 0.139 nan 8.250 nan 0.000 0.449 298 E N 0.963 121.090 120.200 -0.121 0.000 2.354 298 E HA 0.160 4.510 4.350 -0.000 0.000 0.269 298 E C -0.792 175.826 176.600 0.030 0.000 1.036 298 E CA -0.485 55.895 56.400 -0.035 0.000 0.876 298 E CB 0.644 30.372 29.700 0.047 0.000 1.009 298 E HN 0.156 nan 8.360 nan 0.000 0.416 299 L N 4.349 125.517 121.223 -0.092 0.000 2.298 299 L HA 0.342 4.682 4.340 -0.000 0.000 0.284 299 L C -1.833 174.736 176.870 -0.502 0.000 1.013 299 L CA -0.413 54.364 54.840 -0.106 0.000 0.824 299 L CB 0.279 42.273 42.059 -0.108 0.000 1.221 299 L HN 0.391 nan 8.230 nan 0.000 0.418 300 Y N 4.840 125.058 120.300 -0.136 0.000 2.352 300 Y HA 0.376 4.926 4.550 -0.000 0.000 0.339 300 Y C 0.312 176.132 175.900 -0.134 0.000 0.992 300 Y CA -0.316 57.688 58.100 -0.160 0.000 1.100 300 Y CB 1.439 39.883 38.460 -0.027 0.000 1.192 300 Y HN 0.538 nan 8.280 nan 0.000 0.458 301 F N -0.401 119.651 119.950 0.171 0.000 2.710 301 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 301 F C 1.471 177.301 175.800 0.050 0.000 1.137 301 F CA -0.171 57.869 58.000 0.068 0.000 1.444 301 F CB -0.534 38.482 39.000 0.026 0.000 1.111 301 F HN 0.378 nan 8.300 nan 0.000 0.580 302 S N -0.377 115.472 115.700 0.249 0.000 2.549 302 S HA 0.508 4.978 4.470 -0.000 0.000 0.260 302 S C -0.079 174.585 174.600 0.108 0.000 1.217 302 S CA -0.721 57.565 58.200 0.143 0.000 1.001 302 S CB 0.572 63.835 63.200 0.104 0.000 1.059 302 S HN 0.141 nan 8.310 nan 0.000 0.537 303 Q N 0.000 119.835 119.800 0.058 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 303 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 303 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481