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 3g69_1_A DATA FIRST_RESID 47 DATA SEQUENCE NEVIKEFDET VSQMDKAELE ERWRLAQAFN ATLKPSEILD PFTEXXXXXX DATA SEQUENCE VSEYANMLKV HERIGYVEIP AIDQEIPMYV GTSEDILQKG AGLLEGASLP DATA SEQUENCE VGGENTHTVI TAHRGLPTAE LFSQLDKMKK GDIFYLHVLD QVLAYQVDQI DATA SEQUENCE VTVEPNDFEP VLIQHGEDYA TLLTCTPYMI NSHRLLVRGK RIPYTAPI 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.467 175.510 -0.071 0.000 1.280 47 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 47 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 48 E N 0.641 120.818 120.200 -0.038 0.000 2.118 48 E HA 0.054 4.342 4.350 -0.103 0.000 0.195 48 E C 2.293 178.881 176.600 -0.021 0.000 0.992 48 E CA 1.953 58.338 56.400 -0.025 0.000 0.804 48 E CB -0.983 28.710 29.700 -0.012 0.000 0.741 48 E HN 0.814 nan 8.360 nan 0.000 0.458 49 V N 0.367 120.269 119.914 -0.020 0.000 2.358 49 V HA -0.170 3.889 4.120 -0.103 0.000 0.246 49 V C 2.606 178.692 176.094 -0.014 0.000 1.047 49 V CA 1.731 64.033 62.300 0.004 0.000 1.035 49 V CB -0.295 31.545 31.823 0.028 0.000 0.658 49 V HN 0.581 nan 8.190 nan 0.000 0.452 50 I N -0.722 119.773 120.570 -0.125 0.000 2.252 50 I HA -0.207 3.901 4.170 -0.103 0.000 0.245 50 I C 2.538 178.596 176.117 -0.097 0.000 1.102 50 I CA 1.437 62.570 61.300 -0.278 0.000 1.385 50 I CB -0.314 37.306 38.000 -0.633 0.000 1.064 50 I HN 0.222 nan 8.210 nan 0.000 0.414 51 K N 0.353 120.713 120.400 -0.067 0.000 2.026 51 K HA -0.258 4.000 4.320 -0.103 0.000 0.208 51 K C 2.077 178.696 176.600 0.031 0.000 1.048 51 K CA 1.642 57.922 56.287 -0.012 0.000 0.929 51 K CB -0.241 32.246 32.500 -0.022 0.000 0.713 51 K HN 0.348 nan 8.250 nan 0.000 0.439 52 E N 0.408 120.630 120.200 0.035 0.000 2.058 52 E HA -0.228 4.061 4.350 -0.103 0.000 0.194 52 E C 1.950 178.602 176.600 0.086 0.000 0.997 52 E CA 1.123 57.547 56.400 0.040 0.000 0.801 52 E CB -0.152 29.562 29.700 0.024 0.000 0.746 52 E HN 0.216 nan 8.360 nan 0.000 0.450 53 F N 2.242 122.205 119.950 0.021 0.000 2.046 53 F HA -0.252 4.287 4.527 0.020 0.000 0.297 53 F C 1.930 177.794 175.800 0.107 0.000 1.123 53 F CA 2.236 60.283 58.000 0.078 0.000 1.199 53 F CB -0.335 38.723 39.000 0.097 0.000 0.972 53 F HN 0.026 nan 8.300 nan 0.000 0.474 54 D N 0.005 120.488 120.400 0.138 0.000 2.144 54 D HA -0.186 4.392 4.640 -0.103 0.000 0.199 54 D C 2.113 178.388 176.300 -0.043 0.000 0.984 54 D CA 1.468 55.499 54.000 0.052 0.000 0.834 54 D CB -0.413 40.508 40.800 0.202 0.000 0.955 54 D HN 0.421 nan 8.370 nan 0.000 0.465 55 E N 0.417 120.607 120.200 -0.016 0.000 2.047 55 E HA -0.120 4.168 4.350 -0.103 0.000 0.191 55 E C 1.853 178.424 176.600 -0.048 0.000 0.987 55 E CA 1.575 57.962 56.400 -0.022 0.000 0.799 55 E CB -0.426 29.271 29.700 -0.005 0.000 0.752 55 E HN 0.083 nan 8.360 nan 0.000 0.449 56 T N 0.117 114.631 114.554 -0.066 0.000 2.708 56 T HA -0.124 4.164 4.350 -0.103 0.000 0.266 56 T C 1.919 176.546 174.700 -0.122 0.000 1.037 56 T CA 1.518 63.584 62.100 -0.057 0.000 1.146 56 T CB -0.442 68.428 68.868 0.004 0.000 0.865 56 T HN 0.027 nan 8.240 nan 0.000 0.435 57 V N 2.407 122.169 119.914 -0.253 0.000 2.332 57 V HA -0.195 3.863 4.120 -0.103 0.000 0.248 57 V C 2.819 178.842 176.094 -0.118 0.000 1.055 57 V CA 2.069 64.227 62.300 -0.236 0.000 1.038 57 V CB -1.049 30.547 31.823 -0.379 0.000 0.651 57 V HN 0.694 nan 8.190 nan 0.000 0.450 58 S N 0.003 115.649 115.700 -0.088 0.000 2.469 58 S HA -0.248 4.161 4.470 -0.103 0.000 0.238 58 S C 1.714 176.291 174.600 -0.039 0.000 0.998 58 S CA 1.377 59.547 58.200 -0.049 0.000 0.957 58 S CB -0.453 62.730 63.200 -0.029 0.000 0.764 58 S HN 0.766 nan 8.310 nan 0.000 0.514 59 Q N 0.005 119.782 119.800 -0.039 0.000 2.425 59 Q HA 0.293 4.571 4.340 -0.103 0.000 0.204 59 Q C 0.285 176.270 176.000 -0.025 0.000 0.933 59 Q CA 0.174 55.962 55.803 -0.025 0.000 0.939 59 Q CB -0.079 28.650 28.738 -0.014 0.000 1.044 59 Q HN 0.612 nan 8.270 nan 0.000 0.513 60 M N 1.284 120.862 119.600 -0.036 0.000 2.250 60 M HA 0.083 4.502 4.480 -0.103 0.000 0.344 60 M C -0.172 176.113 176.300 -0.025 0.000 1.150 60 M CA -0.467 54.814 55.300 -0.031 0.000 1.147 60 M CB 0.664 33.239 32.600 -0.041 0.000 1.498 60 M HN -0.096 nan 8.290 nan 0.000 0.461 61 D N 2.016 122.406 120.400 -0.017 0.000 2.458 61 D HA 0.126 4.704 4.640 -0.103 0.000 0.243 61 D C 1.077 177.369 176.300 -0.014 0.000 1.146 61 D CA 0.533 54.525 54.000 -0.013 0.000 0.877 61 D CB 1.098 41.893 40.800 -0.008 0.000 1.176 61 D HN 0.613 nan 8.370 nan 0.000 0.461 62 K N 3.209 123.599 120.400 -0.017 0.000 2.063 62 K HA -0.086 4.172 4.320 -0.103 0.000 0.208 62 K C 2.076 178.670 176.600 -0.009 0.000 1.048 62 K CA 1.820 58.095 56.287 -0.020 0.000 0.928 62 K CB -1.160 31.324 32.500 -0.027 0.000 0.713 62 K HN 0.622 nan 8.250 nan 0.000 0.442 63 A N 0.907 123.725 122.820 -0.003 0.000 1.930 63 A HA -0.156 4.102 4.320 -0.103 0.000 0.217 63 A C 2.216 179.810 177.584 0.017 0.000 1.175 63 A CA 1.947 53.987 52.037 0.006 0.000 0.627 63 A CB -0.312 18.691 19.000 0.005 0.000 0.815 63 A HN 0.763 nan 8.150 nan 0.000 0.443 64 E N -0.062 120.145 120.200 0.013 0.000 2.072 64 E HA -0.120 4.169 4.350 -0.103 0.000 0.190 64 E C 1.888 178.510 176.600 0.036 0.000 0.982 64 E CA 0.815 57.228 56.400 0.021 0.000 0.803 64 E CB -0.226 29.480 29.700 0.010 0.000 0.755 64 E HN 0.598 nan 8.360 nan 0.000 0.453 65 L N 0.897 122.137 121.223 0.028 0.000 2.042 65 L HA -0.222 4.056 4.340 -0.103 0.000 0.210 65 L C 2.413 179.337 176.870 0.090 0.000 1.076 65 L CA 1.730 56.598 54.840 0.047 0.000 0.749 65 L CB -0.366 41.694 42.059 0.002 0.000 0.893 65 L HN 0.204 nan 8.230 nan 0.000 0.432 66 E N -0.220 120.016 120.200 0.059 0.000 2.106 66 E HA -0.212 4.077 4.350 -0.103 0.000 0.192 66 E C 2.052 178.730 176.600 0.130 0.000 0.984 66 E CA 1.060 57.513 56.400 0.087 0.000 0.806 66 E CB -0.054 29.669 29.700 0.038 0.000 0.750 66 E HN 0.538 nan 8.360 nan 0.000 0.458 67 E N 0.749 121.004 120.200 0.091 0.000 2.106 67 E HA -0.121 4.168 4.350 -0.103 0.000 0.192 67 E C 2.118 178.773 176.600 0.093 0.000 0.984 67 E CA 0.621 57.068 56.400 0.079 0.000 0.806 67 E CB 0.035 29.764 29.700 0.049 0.000 0.750 67 E HN 0.135 nan 8.360 nan 0.000 0.458 68 R N 0.128 120.693 120.500 0.109 0.000 2.066 68 R HA -0.114 4.164 4.340 -0.103 0.000 0.232 68 R C 2.202 178.586 176.300 0.139 0.000 1.131 68 R CA 1.217 57.379 56.100 0.103 0.000 0.955 68 R CB -0.365 30.001 30.300 0.110 0.000 0.851 68 R HN 0.381 nan 8.270 nan 0.000 0.432 69 W N 2.054 123.359 121.300 0.009 0.000 2.318 69 W HA -0.226 4.351 4.660 -0.137 0.000 0.313 69 W C 1.790 178.322 176.519 0.022 0.000 1.221 69 W CA 1.532 58.886 57.345 0.015 0.000 1.266 69 W CB -0.080 29.387 29.460 0.013 0.000 1.150 69 W HN 0.112 nan 8.180 nan 0.000 0.496 70 R N -0.176 120.425 120.500 0.167 0.000 2.115 70 R HA -0.136 4.142 4.340 -0.103 0.000 0.230 70 R C 2.323 178.632 176.300 0.014 0.000 1.111 70 R CA 1.254 57.403 56.100 0.081 0.000 0.976 70 R CB -0.797 29.563 30.300 0.100 0.000 0.870 70 R HN 0.275 nan 8.270 nan 0.000 0.445 71 L N 0.215 121.446 121.223 0.014 0.000 2.083 71 L HA -0.157 4.121 4.340 -0.103 0.000 0.209 71 L C 2.645 179.506 176.870 -0.014 0.000 1.083 71 L CA 1.233 56.078 54.840 0.008 0.000 0.752 71 L CB -0.520 41.544 42.059 0.009 0.000 0.899 71 L HN 0.249 nan 8.230 nan 0.000 0.433 72 A N -0.644 122.109 122.820 -0.112 0.000 1.898 72 A HA -0.220 4.038 4.320 -0.103 0.000 0.216 72 A C 2.200 179.713 177.584 -0.119 0.000 1.181 72 A CA 1.284 53.217 52.037 -0.174 0.000 0.620 72 A CB -0.389 18.372 19.000 -0.397 0.000 0.819 72 A HN 0.443 nan 8.150 nan 0.000 0.442 73 Q N -0.618 119.063 119.800 -0.197 0.000 2.124 73 Q HA -0.106 4.172 4.340 -0.103 0.000 0.202 73 Q C 2.389 178.378 176.000 -0.018 0.000 0.977 73 Q CA 1.320 57.053 55.803 -0.117 0.000 0.850 73 Q CB -0.375 28.303 28.738 -0.099 0.000 0.901 73 Q HN 0.691 nan 8.270 nan 0.000 0.429 74 A N 0.412 123.238 122.820 0.010 0.000 1.933 74 A HA -0.194 4.064 4.320 -0.103 0.000 0.218 74 A C 1.834 179.445 177.584 0.046 0.000 1.175 74 A CA 1.081 53.135 52.037 0.028 0.000 0.628 74 A CB -0.722 18.301 19.000 0.038 0.000 0.814 74 A HN 0.472 nan 8.150 nan 0.000 0.444 75 F N 1.360 121.284 119.950 -0.045 0.000 2.113 75 F HA -0.184 4.290 4.527 -0.088 0.000 0.297 75 F C 1.915 177.709 175.800 -0.011 0.000 1.103 75 F CA 2.017 60.004 58.000 -0.021 0.000 1.248 75 F CB -0.262 38.719 39.000 -0.032 0.000 0.999 75 F HN 0.197 nan 8.300 nan 0.000 0.475 76 N N 0.717 119.490 118.700 0.121 0.000 2.272 76 N HA -0.156 4.522 4.740 -0.103 0.000 0.185 76 N C 1.741 177.213 175.510 -0.064 0.000 1.014 76 N CA 1.312 54.377 53.050 0.025 0.000 0.870 76 N CB -0.601 37.922 38.487 0.060 0.000 0.975 76 N HN 0.470 nan 8.380 nan 0.000 0.433 77 A N -0.474 122.308 122.820 -0.064 0.000 2.072 77 A HA -0.002 4.256 4.320 -0.103 0.000 0.216 77 A C 2.022 179.561 177.584 -0.075 0.000 1.156 77 A CA 1.515 53.522 52.037 -0.051 0.000 0.701 77 A CB -0.393 18.590 19.000 -0.028 0.000 0.816 77 A HN 0.432 nan 8.150 nan 0.000 0.458 78 T N -2.926 111.545 114.554 -0.139 0.000 3.040 78 T HA 0.306 4.594 4.350 -0.103 0.000 0.250 78 T C 0.452 175.020 174.700 -0.221 0.000 1.058 78 T CA -0.233 61.774 62.100 -0.155 0.000 0.988 78 T CB -0.435 68.350 68.868 -0.139 0.000 0.993 78 T HN 0.148 nan 8.240 nan 0.000 0.519 79 L N 3.054 124.087 121.223 -0.317 0.000 2.534 79 L HA 0.474 4.752 4.340 -0.103 0.000 0.271 79 L C 0.431 177.214 176.870 -0.146 0.000 1.178 79 L CA 0.120 54.759 54.840 -0.334 0.000 0.907 79 L CB -0.672 41.195 42.059 -0.320 0.000 1.164 79 L HN 0.350 nan 8.230 nan 0.000 0.482 80 K N 5.868 126.199 120.400 -0.115 0.000 2.185 80 K HA 0.568 4.826 4.320 -0.103 0.000 0.271 80 K C -2.310 174.271 176.600 -0.031 0.000 1.013 80 K CA -1.247 55.007 56.287 -0.055 0.000 0.943 80 K CB -0.907 31.566 32.500 -0.044 0.000 0.998 80 K HN 0.701 nan 8.250 nan 0.000 0.468 81 P HA 0.208 nan 4.420 nan 0.000 0.267 81 P C -0.470 176.828 177.300 -0.004 0.000 1.205 81 P CA -0.143 62.959 63.100 0.003 0.000 0.765 81 P CB 0.908 32.617 31.700 0.015 0.000 0.828 82 S N 0.591 116.289 115.700 -0.005 0.000 2.732 82 S HA 0.410 4.818 4.470 -0.103 0.000 0.293 82 S C -0.746 173.853 174.600 -0.002 0.000 1.159 82 S CA -0.946 57.249 58.200 -0.008 0.000 0.847 82 S CB 1.474 64.663 63.200 -0.019 0.000 1.169 82 S HN 0.384 nan 8.310 nan 0.000 0.501 83 E N 0.666 120.865 120.200 -0.001 0.000 2.105 83 E HA 0.333 4.621 4.350 -0.103 0.000 0.285 83 E C -1.016 175.589 176.600 0.009 0.000 1.055 83 E CA -0.302 56.105 56.400 0.010 0.000 0.843 83 E CB 0.371 30.078 29.700 0.012 0.000 1.067 83 E HN 0.517 nan 8.360 nan 0.000 0.398 84 I N 5.967 126.549 120.570 0.021 0.000 2.312 84 I HA 0.117 4.225 4.170 -0.103 0.000 0.291 84 I C -0.295 175.868 176.117 0.076 0.000 1.031 84 I CA -0.453 60.851 61.300 0.008 0.000 1.293 84 I CB 0.577 38.554 38.000 -0.038 0.000 1.403 84 I HN 0.307 nan 8.210 nan 0.000 0.484 85 L N 5.290 126.544 121.223 0.051 0.000 2.379 85 L HA 0.288 4.567 4.340 -0.103 0.000 0.269 85 L C 0.353 177.305 176.870 0.136 0.000 1.084 85 L CA -0.490 54.413 54.840 0.104 0.000 0.802 85 L CB 0.377 42.463 42.059 0.045 0.000 1.175 85 L HN 0.461 nan 8.230 nan 0.000 0.448 86 D N 3.117 123.687 120.400 0.283 0.000 2.502 86 D HA -0.008 4.571 4.640 -0.103 0.000 0.249 86 D C -1.472 174.879 176.300 0.085 0.000 1.188 86 D CA -0.986 53.218 54.000 0.341 0.000 0.890 86 D CB 0.884 41.918 40.800 0.389 0.000 1.140 86 D HN 0.269 nan 8.370 nan 0.000 0.505 87 P HA -0.118 nan 4.420 nan 0.000 0.222 87 P C 0.640 177.690 177.300 -0.417 0.000 1.147 87 P CA 0.866 63.760 63.100 -0.343 0.000 0.790 87 P CB -0.017 31.304 31.700 -0.632 0.000 0.780 88 F N -0.450 119.517 119.950 0.029 0.000 2.732 88 F HA 0.193 4.660 4.527 -0.101 0.000 0.303 88 F C 0.759 176.583 175.800 0.039 0.000 1.110 88 F CA 0.418 58.439 58.000 0.034 0.000 1.355 88 F CB -0.211 38.825 39.000 0.060 0.000 1.081 88 F HN -0.232 nan 8.300 nan 0.000 0.565 89 T N -0.013 114.617 114.554 0.127 0.000 2.933 89 T HA 0.589 4.877 4.350 -0.103 0.000 0.305 89 T C -0.094 174.629 174.700 0.037 0.000 1.092 89 T CA -0.042 62.110 62.100 0.086 0.000 1.008 89 T CB 1.720 70.641 68.868 0.089 0.000 1.102 89 T HN 0.238 nan 8.240 nan 0.000 0.469 98 S N 0.336 116.055 115.700 0.031 0.000 2.457 98 S HA 0.608 5.017 4.470 -0.103 0.000 0.289 98 S C 0.301 174.935 174.600 0.058 0.000 1.163 98 S CA 0.029 58.261 58.200 0.053 0.000 1.078 98 S CB 1.490 64.730 63.200 0.068 0.000 0.987 98 S HN 0.338 nan 8.310 nan 0.000 0.482 99 E N 2.998 123.235 120.200 0.062 0.000 2.444 99 E HA 0.093 4.382 4.350 -0.103 0.000 0.191 99 E C -0.618 175.991 176.600 0.016 0.000 1.041 99 E CA -0.174 56.247 56.400 0.034 0.000 0.883 99 E CB -0.356 29.363 29.700 0.031 0.000 1.024 99 E HN 0.783 nan 8.360 nan 0.000 0.470 100 Y N 2.059 122.298 120.300 -0.102 0.000 2.721 100 Y HA 0.081 4.584 4.550 -0.078 0.000 0.329 100 Y C 1.216 176.986 175.900 -0.217 0.000 1.211 100 Y CA 0.473 58.450 58.100 -0.205 0.000 1.512 100 Y CB 0.208 38.588 38.460 -0.134 0.000 1.249 100 Y HN 0.257 nan 8.280 nan 0.000 0.549 101 A N 3.820 126.211 122.820 -0.715 0.000 2.945 101 A HA -0.365 3.894 4.320 -0.103 0.000 0.263 101 A C 1.803 179.217 177.584 -0.284 0.000 1.293 101 A CA 1.216 52.900 52.037 -0.587 0.000 0.944 101 A CB -2.159 16.450 19.000 -0.652 0.000 1.093 101 A HN 0.867 nan 8.150 nan 0.000 0.786 102 N N -0.005 118.581 118.700 -0.191 0.000 2.132 102 N HA -0.246 4.433 4.740 -0.103 0.000 0.191 102 N C 1.867 177.330 175.510 -0.079 0.000 1.015 102 N CA 2.152 55.143 53.050 -0.098 0.000 0.864 102 N CB -0.458 37.993 38.487 -0.061 0.000 1.006 102 N HN 1.011 nan 8.380 nan 0.000 0.430 103 M N -1.040 118.502 119.600 -0.097 0.000 2.476 103 M HA 0.017 4.435 4.480 -0.103 0.000 0.262 103 M C 1.206 177.488 176.300 -0.031 0.000 1.079 103 M CA 1.349 56.617 55.300 -0.054 0.000 1.104 103 M CB -0.751 31.815 32.600 -0.058 0.000 1.409 103 M HN 0.065 nan 8.290 nan 0.000 0.467 104 L N 0.260 121.446 121.223 -0.063 0.000 2.554 104 L HA 0.220 4.498 4.340 -0.103 0.000 0.225 104 L C 0.489 177.390 176.870 0.051 0.000 1.104 104 L CA -0.109 54.729 54.840 -0.003 0.000 0.866 104 L CB -0.019 41.996 42.059 -0.072 0.000 1.047 104 L HN 0.218 nan 8.230 nan 0.000 0.468 105 K N 1.454 121.861 120.400 0.012 0.000 2.416 105 K HA 0.231 4.489 4.320 -0.103 0.000 0.283 105 K C -0.670 175.968 176.600 0.065 0.000 1.037 105 K CA -0.051 56.260 56.287 0.041 0.000 0.995 105 K CB 1.334 33.840 32.500 0.010 0.000 0.938 105 K HN -0.139 nan 8.250 nan 0.000 0.475 106 V N 4.344 124.346 119.914 0.147 0.000 2.305 106 V HA 0.095 4.154 4.120 -0.103 0.000 0.275 106 V C -0.504 175.722 176.094 0.221 0.000 1.020 106 V CA -0.798 61.586 62.300 0.140 0.000 0.811 106 V CB 0.207 32.158 31.823 0.212 0.000 1.031 106 V HN 0.918 nan 8.190 nan 0.000 0.439 107 H N 3.622 122.752 119.070 0.101 0.000 2.692 107 H HA -0.187 4.303 4.556 -0.109 0.000 0.316 107 H C 1.141 176.546 175.328 0.128 0.000 1.176 107 H CA 0.764 56.872 56.048 0.100 0.000 1.142 107 H CB -0.896 28.925 29.762 0.097 0.000 1.475 107 H HN 0.869 nan 8.280 nan 0.000 0.423 108 E N -3.180 117.131 120.200 0.186 0.000 4.289 108 E HA -0.226 4.062 4.350 -0.103 0.000 0.351 108 E C 0.360 177.055 176.600 0.159 0.000 0.606 108 E CA 1.361 57.876 56.400 0.191 0.000 1.464 108 E CB -0.730 29.120 29.700 0.251 0.000 1.831 108 E HN 0.702 nan 8.360 nan 0.000 0.400 109 R N 0.935 121.476 120.500 0.069 0.000 2.390 109 R HA 0.395 4.673 4.340 -0.103 0.000 0.291 109 R C 1.922 178.167 176.300 -0.091 0.000 1.070 109 R CA 0.483 56.446 56.100 -0.229 0.000 1.014 109 R CB 0.343 30.502 30.300 -0.235 0.000 1.007 109 R HN 0.252 nan 8.270 nan 0.000 0.466 110 I N -1.815 118.622 120.570 -0.221 0.000 4.018 110 I HA 0.410 4.519 4.170 -0.103 0.000 0.337 110 I C 0.671 176.669 176.117 -0.197 0.000 1.327 110 I CA -0.005 61.236 61.300 -0.099 0.000 1.100 110 I CB 0.587 38.524 38.000 -0.105 0.000 1.025 110 I HN 0.768 nan 8.210 nan 0.000 0.396 111 G N 1.541 110.001 108.800 -0.567 0.000 2.347 111 G HA2 0.141 4.039 3.960 -0.103 0.000 0.224 111 G HA3 0.141 4.039 3.960 -0.103 0.000 0.224 111 G C -1.628 172.963 174.900 -0.515 0.000 1.318 111 G CA -0.283 44.260 45.100 -0.929 0.000 1.016 111 G HN 0.494 nan 8.290 nan 0.000 0.469 112 Y N -1.631 118.446 120.300 -0.373 0.000 2.609 112 Y HA 0.743 5.225 4.550 -0.113 0.000 0.336 112 Y C -0.242 175.676 175.900 0.029 0.000 1.129 112 Y CA -1.187 56.800 58.100 -0.189 0.000 1.040 112 Y CB 1.613 39.939 38.460 -0.223 0.000 1.310 112 Y HN 1.230 nan 8.280 nan 0.000 0.460 113 V N -0.484 119.579 119.914 0.247 0.000 2.435 113 V HA 0.597 4.655 4.120 -0.103 0.000 0.290 113 V C -0.551 175.741 176.094 0.330 0.000 1.030 113 V CA -0.647 61.820 62.300 0.279 0.000 0.881 113 V CB 1.542 33.526 31.823 0.268 0.000 0.983 113 V HN 0.966 nan 8.190 nan 0.000 0.445 114 E N 4.729 125.160 120.200 0.386 0.000 2.145 114 E HA 0.591 4.879 4.350 -0.103 0.000 0.270 114 E C -1.328 175.499 176.600 0.378 0.000 0.906 114 E CA -0.788 55.842 56.400 0.382 0.000 0.761 114 E CB 1.707 31.679 29.700 0.454 0.000 1.116 114 E HN 0.879 nan 8.360 nan 0.000 0.408 115 I N 6.624 127.349 120.570 0.258 0.000 2.563 115 I HA 0.231 4.339 4.170 -0.103 0.000 0.276 115 I C -2.108 174.105 176.117 0.159 0.000 1.074 115 I CA -2.098 59.320 61.300 0.197 0.000 1.124 115 I CB 1.619 39.648 38.000 0.047 0.000 1.225 115 I HN 0.374 nan 8.210 nan 0.000 0.482 116 P HA -0.150 nan 4.420 nan 0.000 0.220 116 P C 1.637 178.991 177.300 0.091 0.000 1.148 116 P CA 0.909 64.093 63.100 0.139 0.000 0.803 116 P CB 0.368 32.166 31.700 0.164 0.000 0.782 117 A N 0.035 122.904 122.820 0.082 0.000 2.024 117 A HA -0.134 4.124 4.320 -0.103 0.000 0.220 117 A C 1.796 179.396 177.584 0.026 0.000 1.164 117 A CA 1.583 53.647 52.037 0.046 0.000 0.643 117 A CB -1.275 17.744 19.000 0.033 0.000 0.806 117 A HN 0.414 nan 8.150 nan 0.000 0.451 118 I N -5.922 114.665 120.570 0.028 0.000 3.966 118 I HA 0.333 4.441 4.170 -0.103 0.000 0.324 118 I C 0.031 176.170 176.117 0.036 0.000 1.517 118 I CA 0.264 61.574 61.300 0.017 0.000 1.117 118 I CB 0.279 38.276 38.000 -0.006 0.000 1.190 118 I HN 0.050 nan 8.210 nan 0.000 0.466 119 D N 2.521 122.951 120.400 0.050 0.000 2.689 119 D HA -0.189 4.390 4.640 -0.103 0.000 0.237 119 D C -0.405 175.932 176.300 0.063 0.000 1.148 119 D CA 1.079 55.111 54.000 0.054 0.000 0.656 119 D CB -0.208 40.614 40.800 0.037 0.000 1.050 119 D HN 0.560 nan 8.370 nan 0.000 0.426 120 Q N 0.636 120.487 119.800 0.086 0.000 2.365 120 Q HA 0.541 4.819 4.340 -0.103 0.000 0.269 120 Q C -0.342 175.735 176.000 0.128 0.000 1.061 120 Q CA -0.427 55.438 55.803 0.104 0.000 0.816 120 Q CB 1.882 30.701 28.738 0.136 0.000 1.325 120 Q HN 0.398 nan 8.270 nan 0.000 0.446 121 E N 2.564 122.824 120.200 0.100 0.000 2.316 121 E HA 0.461 4.749 4.350 -0.103 0.000 0.254 121 E C -0.827 175.809 176.600 0.059 0.000 0.902 121 E CA -0.215 56.252 56.400 0.112 0.000 0.801 121 E CB 1.599 31.298 29.700 -0.001 0.000 1.270 121 E HN 0.422 nan 8.360 nan 0.000 0.414 122 I N 4.421 125.070 120.570 0.132 0.000 2.436 122 I HA 0.305 4.413 4.170 -0.103 0.000 0.289 122 I C -2.254 173.902 176.117 0.066 0.000 1.010 122 I CA -2.451 58.901 61.300 0.086 0.000 1.098 122 I CB 1.913 39.983 38.000 0.117 0.000 1.266 122 I HN 0.192 nan 8.210 nan 0.000 0.434 123 P HA 0.111 nan 4.420 nan 0.000 0.268 123 P C -0.981 176.231 177.300 -0.146 0.000 1.205 123 P CA -0.008 63.025 63.100 -0.113 0.000 0.771 123 P CB 0.720 32.333 31.700 -0.144 0.000 0.858 124 M N 2.863 122.284 119.600 -0.298 0.000 2.363 124 M HA 0.416 4.834 4.480 -0.103 0.000 0.343 124 M C -0.496 175.518 176.300 -0.476 0.000 1.165 124 M CA -0.400 54.761 55.300 -0.232 0.000 1.046 124 M CB 1.150 33.675 32.600 -0.125 0.000 1.648 124 M HN 0.333 nan 8.290 nan 0.000 0.452 125 Y N -0.182 120.091 120.300 -0.045 0.000 2.634 125 Y HA 0.521 5.054 4.550 -0.029 0.000 0.340 125 Y C -0.312 175.569 175.900 -0.031 0.000 1.058 125 Y CA -1.064 57.015 58.100 -0.034 0.000 1.081 125 Y CB 1.459 39.900 38.460 -0.032 0.000 1.295 125 Y HN 0.277 nan 8.280 nan 0.000 0.487 126 V N 2.252 122.257 119.914 0.152 0.000 2.488 126 V HA 0.567 4.626 4.120 -0.103 0.000 0.277 126 V C 0.506 176.669 176.094 0.115 0.000 1.046 126 V CA 0.276 62.644 62.300 0.113 0.000 0.986 126 V CB 0.105 31.985 31.823 0.095 0.000 0.989 126 V HN 1.011 nan 8.190 nan 0.000 0.475 127 G N 4.392 113.257 108.800 0.109 0.000 2.781 127 G HA2 -0.090 3.808 3.960 -0.103 0.000 0.683 127 G HA3 -0.090 3.808 3.960 -0.103 0.000 0.683 127 G C 0.017 174.894 174.900 -0.038 0.000 1.390 127 G CA -0.223 44.893 45.100 0.026 0.000 0.850 127 G HN 1.501 nan 8.290 nan 0.000 0.557 128 T N -2.224 112.270 114.554 -0.100 0.000 3.415 128 T HA 0.638 4.926 4.350 -0.103 0.000 0.282 128 T C 0.933 175.531 174.700 -0.169 0.000 1.007 128 T CA 0.833 62.823 62.100 -0.183 0.000 0.958 128 T CB -0.139 68.557 68.868 -0.287 0.000 1.171 128 T HN 2.006 nan 8.240 nan 0.000 0.500 129 S N 0.290 115.924 115.700 -0.110 0.000 2.589 129 S HA 0.239 4.647 4.470 -0.103 0.000 0.265 129 S C 1.213 175.761 174.600 -0.086 0.000 1.342 129 S CA -0.308 57.841 58.200 -0.086 0.000 1.005 129 S CB 1.320 64.483 63.200 -0.061 0.000 0.909 129 S HN 0.309 nan 8.310 nan 0.000 0.555 130 E N 0.520 120.692 120.200 -0.048 0.000 2.204 130 E HA -0.107 4.181 4.350 -0.103 0.000 0.194 130 E C 1.421 178.002 176.600 -0.031 0.000 0.989 130 E CA 1.394 57.787 56.400 -0.011 0.000 0.824 130 E CB -0.451 29.267 29.700 0.030 0.000 0.756 130 E HN 0.836 nan 8.360 nan 0.000 0.477 131 D N -0.332 120.034 120.400 -0.057 0.000 2.133 131 D HA -0.185 4.394 4.640 -0.103 0.000 0.195 131 D C 1.652 177.862 176.300 -0.152 0.000 0.997 131 D CA 1.364 55.312 54.000 -0.088 0.000 0.840 131 D CB -0.045 40.701 40.800 -0.089 0.000 0.947 131 D HN 0.192 nan 8.370 nan 0.000 0.452 132 I N 0.372 120.840 120.570 -0.169 0.000 2.193 132 I HA -0.159 3.950 4.170 -0.103 0.000 0.240 132 I C 2.480 178.490 176.117 -0.179 0.000 1.084 132 I CA 0.726 61.876 61.300 -0.251 0.000 1.365 132 I CB -1.170 36.732 38.000 -0.164 0.000 1.064 132 I HN 0.204 nan 8.210 nan 0.000 0.410 133 L N 0.219 121.367 121.223 -0.125 0.000 2.265 133 L HA -0.175 4.104 4.340 -0.103 0.000 0.215 133 L C 2.418 179.324 176.870 0.060 0.000 1.117 133 L CA 0.758 55.533 54.840 -0.108 0.000 0.782 133 L CB -0.527 41.363 42.059 -0.281 0.000 0.914 133 L HN 0.334 nan 8.230 nan 0.000 0.441 134 Q N 0.874 120.695 119.800 0.035 0.000 2.369 134 Q HA -0.136 4.142 4.340 -0.103 0.000 0.206 134 Q C 1.589 177.587 176.000 -0.004 0.000 0.963 134 Q CA 1.040 56.867 55.803 0.041 0.000 0.894 134 Q CB 0.133 28.874 28.738 0.005 0.000 0.965 134 Q HN 0.674 nan 8.270 nan 0.000 0.475 135 K N -2.140 118.222 120.400 -0.063 0.000 2.438 135 K HA 0.441 4.699 4.320 -0.103 0.000 0.206 135 K C 0.618 177.242 176.600 0.040 0.000 1.081 135 K CA 0.344 56.599 56.287 -0.054 0.000 1.053 135 K CB 1.259 33.671 32.500 -0.147 0.000 0.908 135 K HN 0.027 nan 8.250 nan 0.000 0.556 136 G N 0.625 109.451 108.800 0.042 0.000 2.336 136 G HA2 0.421 4.320 3.960 -0.103 0.000 0.286 136 G HA3 0.421 4.320 3.960 -0.103 0.000 0.286 136 G C -1.730 173.181 174.900 0.017 0.000 1.269 136 G CA -0.530 44.640 45.100 0.117 0.000 0.873 136 G HN 0.223 nan 8.290 nan 0.000 0.494 137 A N -0.932 121.891 122.820 0.006 0.000 2.304 137 A HA 0.855 5.113 4.320 -0.103 0.000 0.301 137 A C 0.551 178.135 177.584 0.001 0.000 1.132 137 A CA 0.430 52.394 52.037 -0.122 0.000 0.819 137 A CB 0.957 19.869 19.000 -0.147 0.000 1.094 137 A HN 2.090 nan 8.150 nan 0.000 0.492 138 G N 0.203 108.963 108.800 -0.066 0.000 2.452 138 G HA2 0.527 4.426 3.960 -0.103 0.000 0.324 138 G HA3 0.527 4.426 3.960 -0.103 0.000 0.324 138 G C -0.967 173.923 174.900 -0.017 0.000 1.214 138 G CA -0.537 44.554 45.100 -0.016 0.000 0.947 138 G HN 0.773 nan 8.290 nan 0.000 0.478 139 L N 1.971 123.214 121.223 0.033 0.000 2.319 139 L HA 0.471 4.750 4.340 -0.103 0.000 0.280 139 L C 0.034 176.952 176.870 0.080 0.000 1.099 139 L CA -0.677 54.202 54.840 0.065 0.000 0.828 139 L CB 1.121 43.230 42.059 0.083 0.000 1.150 139 L HN 0.409 nan 8.230 nan 0.000 0.442 140 L N 4.750 125.995 121.223 0.036 0.000 2.416 140 L HA 0.367 4.645 4.340 -0.103 0.000 0.272 140 L C 0.618 177.470 176.870 -0.030 0.000 1.161 140 L CA 0.657 55.478 54.840 -0.031 0.000 0.845 140 L CB 0.586 42.590 42.059 -0.091 0.000 1.119 140 L HN 0.831 nan 8.230 nan 0.000 0.464 141 E N 3.323 123.450 120.200 -0.121 0.000 2.415 141 E HA 0.410 4.698 4.350 -0.103 0.000 0.263 141 E C 1.155 177.624 176.600 -0.218 0.000 0.995 141 E CA 0.221 56.461 56.400 -0.267 0.000 0.915 141 E CB -0.158 29.416 29.700 -0.209 0.000 0.951 141 E HN 1.497 nan 8.360 nan 0.000 0.449 142 G N 0.283 108.910 108.800 -0.289 0.000 2.217 142 G HA2 0.106 4.004 3.960 -0.103 0.000 0.246 142 G HA3 0.106 4.004 3.960 -0.103 0.000 0.246 142 G C 0.782 175.677 174.900 -0.009 0.000 0.990 142 G CA 0.674 45.703 45.100 -0.119 0.000 0.627 142 G HN 1.961 nan 8.290 nan 0.000 0.522 143 A N 0.234 123.074 122.820 0.034 0.000 2.242 143 A HA 0.841 5.099 4.320 -0.103 0.000 0.304 143 A C 0.901 178.652 177.584 0.278 0.000 1.100 143 A CA 0.764 52.871 52.037 0.116 0.000 0.860 143 A CB 0.573 19.608 19.000 0.058 0.000 1.168 143 A HN 1.160 nan 8.150 nan 0.000 0.503 144 S N -0.178 115.663 115.700 0.235 0.000 2.563 144 S HA 0.244 4.653 4.470 -0.103 0.000 0.284 144 S C 0.254 174.992 174.600 0.229 0.000 1.331 144 S CA -0.210 58.149 58.200 0.265 0.000 1.047 144 S CB -0.152 63.157 63.200 0.182 0.000 0.859 144 S HN 0.445 nan 8.310 nan 0.000 0.514 145 L N 3.998 125.329 121.223 0.180 0.000 2.483 145 L HA 0.166 4.444 4.340 -0.103 0.000 0.276 145 L C -1.513 175.343 176.870 -0.023 0.000 1.213 145 L CA -1.363 53.450 54.840 -0.044 0.000 0.843 145 L CB -0.081 41.867 42.059 -0.185 0.000 1.107 145 L HN 0.456 nan 8.230 nan 0.000 0.487 146 P HA 0.002 nan 4.420 nan 0.000 0.225 146 P C 0.472 177.785 177.300 0.022 0.000 1.768 146 P CA 0.146 63.262 63.100 0.027 0.000 0.943 146 P CB -0.124 31.604 31.700 0.047 0.000 1.936 147 V N -3.550 116.309 119.914 -0.092 0.000 3.477 147 V HA 0.486 4.545 4.120 -0.103 0.000 0.297 147 V C 0.991 177.104 176.094 0.031 0.000 1.433 147 V CA 0.222 62.354 62.300 -0.280 0.000 1.052 147 V CB -0.479 30.749 31.823 -0.990 0.000 0.895 147 V HN 0.445 nan 8.190 nan 0.000 0.438 148 G N 0.511 109.381 108.800 0.117 0.000 2.569 148 G HA2 0.313 4.211 3.960 -0.103 0.000 0.259 148 G HA3 0.313 4.211 3.960 -0.103 0.000 0.259 148 G C 0.601 175.551 174.900 0.084 0.000 1.263 148 G CA 0.081 45.288 45.100 0.179 0.000 0.928 148 G HN 2.577 nan 8.290 nan 0.000 0.572 149 G N -1.713 107.126 108.800 0.065 0.000 2.539 149 G HA2 0.424 4.322 3.960 -0.103 0.000 0.686 149 G HA3 0.424 4.322 3.960 -0.103 0.000 0.686 149 G C -0.418 174.468 174.900 -0.023 0.000 1.258 149 G CA 0.655 45.766 45.100 0.018 0.000 0.846 149 G HN 1.214 nan 8.290 nan 0.000 0.647 150 E N 0.718 120.886 120.200 -0.054 0.000 2.392 150 E HA 0.286 4.574 4.350 -0.103 0.000 0.264 150 E C 0.665 177.197 176.600 -0.112 0.000 1.024 150 E CA 0.265 56.601 56.400 -0.107 0.000 0.903 150 E CB 0.152 29.778 29.700 -0.122 0.000 0.963 150 E HN 0.596 nan 8.360 nan 0.000 0.432 151 N N 1.398 120.009 118.700 -0.148 0.000 2.725 151 N HA -0.174 4.504 4.740 -0.103 0.000 0.251 151 N C -0.835 174.677 175.510 0.004 0.000 1.031 151 N CA 1.403 54.401 53.050 -0.087 0.000 0.720 151 N CB -2.096 36.318 38.487 -0.121 0.000 0.930 151 N HN 0.559 nan 8.380 nan 0.000 0.543 152 T N -3.257 111.308 114.554 0.018 0.000 2.908 152 T HA 0.616 4.904 4.350 -0.103 0.000 0.290 152 T C -0.610 174.193 174.700 0.172 0.000 1.034 152 T CA -0.714 61.441 62.100 0.091 0.000 1.010 152 T CB 2.984 71.900 68.868 0.080 0.000 1.068 152 T HN 0.354 nan 8.240 nan 0.000 0.481 153 H N 0.162 119.299 119.070 0.112 0.000 3.239 153 H HA 0.406 4.896 4.556 -0.109 0.000 0.320 153 H C -0.744 174.636 175.328 0.087 0.000 1.074 153 H CA -0.486 55.644 56.048 0.137 0.000 1.553 153 H CB 1.275 31.138 29.762 0.169 0.000 1.752 153 H HN 0.846 nan 8.280 nan 0.000 0.513 154 T N 3.335 118.061 114.554 0.287 0.000 2.904 154 T HA 0.432 4.721 4.350 -0.103 0.000 0.290 154 T C -0.614 174.184 174.700 0.164 0.000 1.018 154 T CA -0.389 61.813 62.100 0.171 0.000 1.075 154 T CB 0.567 69.488 68.868 0.087 0.000 0.986 154 T HN 0.285 nan 8.240 nan 0.000 0.523 155 V N 5.746 125.705 119.914 0.077 0.000 2.569 155 V HA 0.480 4.539 4.120 -0.103 0.000 0.301 155 V C -0.910 175.201 176.094 0.028 0.000 1.044 155 V CA -0.943 61.369 62.300 0.020 0.000 0.874 155 V CB 1.753 33.528 31.823 -0.080 0.000 1.002 155 V HN 0.706 nan 8.190 nan 0.000 0.424 156 I N 3.443 124.046 120.570 0.055 0.000 2.389 156 I HA 0.552 4.661 4.170 -0.103 0.000 0.288 156 I C 0.184 176.373 176.117 0.120 0.000 0.999 156 I CA -0.212 61.137 61.300 0.082 0.000 1.129 156 I CB 1.740 39.825 38.000 0.141 0.000 1.288 156 I HN 0.530 nan 8.210 nan 0.000 0.444 157 T N 5.312 119.862 114.554 -0.007 0.000 2.829 157 T HA 0.877 5.165 4.350 -0.103 0.000 0.280 157 T C -0.200 174.341 174.700 -0.265 0.000 0.999 157 T CA -0.567 61.505 62.100 -0.047 0.000 0.983 157 T CB 2.208 70.953 68.868 -0.206 0.000 0.968 157 T HN 0.768 nan 8.240 nan 0.000 0.446 158 A N 2.108 124.727 122.820 -0.334 0.000 2.572 158 A HA 0.667 4.925 4.320 -0.103 0.000 0.295 158 A C -0.854 176.704 177.584 -0.043 0.000 1.072 158 A CA -0.849 50.896 52.037 -0.487 0.000 0.691 158 A CB 0.828 19.070 19.000 -1.264 0.000 1.291 158 A HN 0.833 nan 8.150 nan 0.000 0.404 159 H N 0.353 119.483 119.070 0.099 0.000 2.948 159 H HA 0.075 4.572 4.556 -0.098 0.000 0.351 159 H C 0.635 176.024 175.328 0.101 0.000 1.079 159 H CA 0.719 56.856 56.048 0.148 0.000 1.407 159 H CB 0.615 30.440 29.762 0.104 0.000 1.373 159 H HN 0.623 nan 8.280 nan 0.000 0.605 160 R N 1.478 122.123 120.500 0.242 0.000 4.886 160 R HA 0.163 4.441 4.340 -0.103 0.000 0.181 160 R C -0.137 176.315 176.300 0.254 0.000 1.989 160 R CA 0.551 56.790 56.100 0.230 0.000 1.623 160 R CB -0.918 29.484 30.300 0.170 0.000 1.383 160 R HN 0.964 nan 8.270 nan 0.000 0.847 161 G N 0.629 109.565 108.800 0.226 0.000 2.895 161 G HA2 -0.174 3.724 3.960 -0.103 0.000 0.686 161 G HA3 -0.174 3.724 3.960 -0.103 0.000 0.686 161 G C -1.062 173.897 174.900 0.098 0.000 1.108 161 G CA -0.677 44.537 45.100 0.190 0.000 0.761 161 G HN 0.290 nan 8.290 nan 0.000 0.611 162 L N 3.145 124.410 121.223 0.070 0.000 2.286 162 L HA 0.543 4.821 4.340 -0.103 0.000 0.265 162 L C -1.061 175.821 176.870 0.020 0.000 1.012 162 L CA -2.345 52.501 54.840 0.010 0.000 0.818 162 L CB 1.960 44.024 42.059 0.008 0.000 1.337 162 L HN 0.409 nan 8.230 nan 0.000 0.438 163 P HA -0.138 nan 4.420 nan 0.000 0.216 163 P C 0.799 178.110 177.300 0.018 0.000 1.153 163 P CA 1.304 64.407 63.100 0.005 0.000 0.858 163 P CB 0.108 31.802 31.700 -0.010 0.000 0.789 164 T N -5.111 109.453 114.554 0.017 0.000 3.228 164 T HA 0.663 4.951 4.350 -0.103 0.000 0.278 164 T C 0.194 174.911 174.700 0.029 0.000 1.014 164 T CA -0.381 61.732 62.100 0.021 0.000 0.904 164 T CB -0.043 68.833 68.868 0.014 0.000 1.110 164 T HN 0.071 nan 8.240 nan 0.000 0.541 165 A N 0.521 123.365 122.820 0.040 0.000 2.442 165 A HA 0.583 4.842 4.320 -0.103 0.000 0.284 165 A C 0.727 178.352 177.584 0.069 0.000 1.058 165 A CA -0.657 51.410 52.037 0.049 0.000 0.738 165 A CB 1.135 20.162 19.000 0.045 0.000 1.242 165 A HN 0.156 nan 8.150 nan 0.000 0.421 166 E N 1.599 121.844 120.200 0.075 0.000 2.110 166 E HA -0.109 4.179 4.350 -0.103 0.000 0.193 166 E C 0.675 177.353 176.600 0.130 0.000 0.988 166 E CA 1.350 57.808 56.400 0.097 0.000 0.804 166 E CB -0.359 29.388 29.700 0.079 0.000 0.745 166 E HN 0.766 nan 8.360 nan 0.000 0.458 167 L N -1.703 119.595 121.223 0.125 0.000 5.891 167 L HA -0.334 3.945 4.340 -0.103 0.000 0.053 167 L C 1.119 178.191 176.870 0.336 0.000 2.528 167 L CA 1.528 56.452 54.840 0.139 0.000 1.612 167 L CB -1.168 40.921 42.059 0.050 0.000 2.817 167 L HN 0.153 nan 8.230 nan 0.000 0.990 168 F N 0.530 120.525 119.950 0.075 0.000 2.645 168 F HA 0.176 4.632 4.527 -0.117 0.000 0.300 168 F C 2.019 177.846 175.800 0.045 0.000 1.115 168 F CA 0.593 58.620 58.000 0.045 0.000 1.355 168 F CB -0.516 38.512 39.000 0.047 0.000 1.026 168 F HN 0.337 nan 8.300 nan 0.000 0.536 169 S N 0.466 116.305 115.700 0.231 0.000 2.393 169 S HA -0.243 4.165 4.470 -0.103 0.000 0.234 169 S C 1.756 176.350 174.600 -0.010 0.000 1.064 169 S CA 1.706 59.986 58.200 0.134 0.000 1.088 169 S CB -0.042 63.216 63.200 0.098 0.000 0.939 169 S HN 0.347 nan 8.310 nan 0.000 0.448 170 Q N 0.292 120.085 119.800 -0.011 0.000 2.228 170 Q HA 0.265 4.543 4.340 -0.103 0.000 0.211 170 Q C 1.365 177.326 176.000 -0.066 0.000 0.890 170 Q CA -0.115 55.646 55.803 -0.069 0.000 0.953 170 Q CB 0.016 28.722 28.738 -0.052 0.000 1.053 170 Q HN 0.479 nan 8.270 nan 0.000 0.471 171 L N 1.869 123.059 121.223 -0.055 0.000 2.265 171 L HA -0.158 4.120 4.340 -0.103 0.000 0.215 171 L C 1.672 178.485 176.870 -0.096 0.000 1.117 171 L CA 1.557 56.322 54.840 -0.125 0.000 0.782 171 L CB -0.110 41.843 42.059 -0.176 0.000 0.914 171 L HN 0.237 nan 8.230 nan 0.000 0.441 172 D N -1.082 119.279 120.400 -0.064 0.000 2.350 172 D HA -0.229 4.349 4.640 -0.103 0.000 0.216 172 D C 1.483 177.752 176.300 -0.051 0.000 0.968 172 D CA 0.831 54.801 54.000 -0.050 0.000 0.894 172 D CB -0.203 40.572 40.800 -0.043 0.000 0.909 172 D HN 0.405 nan 8.370 nan 0.000 0.520 173 K N -0.265 120.100 120.400 -0.059 0.000 2.366 173 K HA 0.100 4.359 4.320 -0.103 0.000 0.198 173 K C 1.121 177.697 176.600 -0.038 0.000 1.044 173 K CA 0.032 56.291 56.287 -0.046 0.000 0.973 173 K CB 0.081 32.554 32.500 -0.045 0.000 0.767 173 K HN 0.229 nan 8.250 nan 0.000 0.475 174 M N 1.575 121.143 119.600 -0.053 0.000 2.249 174 M HA 0.037 4.455 4.480 -0.103 0.000 0.340 174 M C -0.012 176.276 176.300 -0.020 0.000 1.166 174 M CA 0.981 56.256 55.300 -0.041 0.000 1.115 174 M CB 0.389 32.943 32.600 -0.077 0.000 1.606 174 M HN -0.116 nan 8.290 nan 0.000 0.448 175 K N 1.620 122.020 120.400 -0.000 0.000 2.443 175 K HA 0.426 4.685 4.320 -0.103 0.000 0.251 175 K C -0.907 175.705 176.600 0.019 0.000 0.972 175 K CA -1.081 55.210 56.287 0.006 0.000 0.833 175 K CB 2.102 34.606 32.500 0.006 0.000 1.317 175 K HN 0.490 nan 8.250 nan 0.000 0.441 176 K N 0.372 120.784 120.400 0.019 0.000 2.550 176 K HA -0.094 4.165 4.320 -0.103 0.000 0.280 176 K C 0.876 177.492 176.600 0.025 0.000 0.987 176 K CA 1.440 57.742 56.287 0.026 0.000 1.048 176 K CB 0.043 32.556 32.500 0.021 0.000 0.879 176 K HN 0.946 nan 8.250 nan 0.000 0.491 177 G N 2.345 111.162 108.800 0.028 0.000 2.258 177 G HA2 -0.214 3.685 3.960 -0.103 0.000 0.233 177 G HA3 -0.214 3.685 3.960 -0.103 0.000 0.233 177 G C -0.170 174.741 174.900 0.018 0.000 1.006 177 G CA -0.083 45.027 45.100 0.017 0.000 0.620 177 G HN 0.650 nan 8.290 nan 0.000 0.511 178 D N 0.684 121.106 120.400 0.036 0.000 2.399 178 D HA 0.497 5.075 4.640 -0.103 0.000 0.241 178 D C 0.786 177.112 176.300 0.044 0.000 1.133 178 D CA 0.417 54.447 54.000 0.050 0.000 0.890 178 D CB 0.776 41.615 40.800 0.065 0.000 1.201 178 D HN 0.398 nan 8.370 nan 0.000 0.432 179 I N 2.590 123.166 120.570 0.011 0.000 2.406 179 I HA 0.349 4.458 4.170 -0.103 0.000 0.290 179 I C -0.356 175.680 176.117 -0.134 0.000 0.999 179 I CA -0.942 60.261 61.300 -0.160 0.000 1.124 179 I CB 0.800 38.653 38.000 -0.244 0.000 1.289 179 I HN 0.202 nan 8.210 nan 0.000 0.441 180 F N 4.345 124.100 119.950 -0.325 0.000 2.598 180 F HA 0.750 5.202 4.527 -0.124 0.000 0.327 180 F C -1.584 173.959 175.800 -0.428 0.000 1.057 180 F CA -1.196 56.669 58.000 -0.225 0.000 0.957 180 F CB 1.063 40.037 39.000 -0.043 0.000 1.278 180 F HN 0.162 nan 8.300 nan 0.000 0.484 181 Y N 1.736 122.194 120.300 0.262 0.000 2.391 181 Y HA 0.575 5.056 4.550 -0.115 0.000 0.341 181 Y C -0.665 175.391 175.900 0.259 0.000 0.965 181 Y CA -1.081 57.085 58.100 0.111 0.000 1.067 181 Y CB 1.948 40.394 38.460 -0.025 0.000 1.199 181 Y HN 0.467 nan 8.280 nan 0.000 0.450 182 L N 4.778 126.197 121.223 0.327 0.000 2.264 182 L HA 0.394 4.672 4.340 -0.103 0.000 0.289 182 L C -0.867 176.091 176.870 0.147 0.000 1.044 182 L CA -0.594 54.413 54.840 0.278 0.000 0.807 182 L CB 0.353 42.588 42.059 0.295 0.000 1.192 182 L HN 0.642 nan 8.230 nan 0.000 0.425 183 H N 2.474 121.459 119.070 -0.141 0.000 2.541 183 H HA 0.545 5.024 4.556 -0.129 0.000 0.316 183 H C -0.691 174.590 175.328 -0.078 0.000 1.043 183 H CA -0.387 55.517 56.048 -0.241 0.000 1.232 183 H CB 1.540 30.739 29.762 -0.938 0.000 1.406 183 H HN 0.199 nan 8.280 nan 0.000 0.469 184 V N 5.426 125.488 119.914 0.246 0.000 2.623 184 V HA 0.149 4.207 4.120 -0.103 0.000 0.304 184 V C 0.530 176.910 176.094 0.477 0.000 1.054 184 V CA -0.831 61.686 62.300 0.362 0.000 0.882 184 V CB 1.355 33.409 31.823 0.385 0.000 1.002 184 V HN 0.809 nan 8.190 nan 0.000 0.424 185 L N 2.240 123.793 121.223 0.551 0.000 6.032 185 L HA -0.297 3.981 4.340 -0.103 0.000 0.053 185 L C 1.365 178.339 176.870 0.174 0.000 2.286 185 L CA 1.956 56.999 54.840 0.338 0.000 1.682 185 L CB -0.444 41.814 42.059 0.331 0.000 2.737 185 L HN 1.029 nan 8.230 nan 0.000 0.986 186 D N -0.494 119.919 120.400 0.021 0.000 2.358 186 D HA 0.074 4.653 4.640 -0.103 0.000 0.224 186 D C 0.218 176.442 176.300 -0.126 0.000 1.123 186 D CA 0.161 54.132 54.000 -0.049 0.000 0.833 186 D CB 0.227 40.974 40.800 -0.089 0.000 0.946 186 D HN 0.298 nan 8.370 nan 0.000 0.505 187 Q N 0.161 119.856 119.800 -0.175 0.000 2.301 187 Q HA 0.594 4.872 4.340 -0.103 0.000 0.267 187 Q C -0.673 175.267 176.000 -0.100 0.000 1.035 187 Q CA -0.997 54.639 55.803 -0.279 0.000 0.856 187 Q CB 3.162 31.466 28.738 -0.723 0.000 1.337 187 Q HN -0.057 nan 8.270 nan 0.000 0.450 188 V N 2.561 122.423 119.914 -0.086 0.000 2.525 188 V HA 0.383 4.441 4.120 -0.103 0.000 0.299 188 V C -0.962 175.209 176.094 0.129 0.000 1.034 188 V CA -0.707 61.553 62.300 -0.068 0.000 0.863 188 V CB 1.724 33.449 31.823 -0.163 0.000 0.999 188 V HN 0.526 nan 8.190 nan 0.000 0.423 189 L N 4.172 125.476 121.223 0.135 0.000 2.322 189 L HA 0.859 5.138 4.340 -0.103 0.000 0.281 189 L C 0.398 177.240 176.870 -0.047 0.000 1.014 189 L CA -0.190 54.704 54.840 0.090 0.000 0.815 189 L CB 1.811 43.982 42.059 0.186 0.000 1.247 189 L HN 0.767 nan 8.230 nan 0.000 0.421 190 A N 3.059 125.726 122.820 -0.256 0.000 2.301 190 A HA 0.752 5.010 4.320 -0.103 0.000 0.312 190 A C -1.459 175.611 177.584 -0.857 0.000 1.182 190 A CA -0.245 51.447 52.037 -0.576 0.000 0.826 190 A CB 0.301 19.026 19.000 -0.459 0.000 1.134 190 A HN 0.551 nan 8.150 nan 0.000 0.501 191 Y N 0.426 120.265 120.300 -0.769 0.000 2.361 191 Y HA 0.467 4.952 4.550 -0.108 0.000 0.337 191 Y C 0.242 175.699 175.900 -0.738 0.000 0.965 191 Y CA -0.246 57.382 58.100 -0.787 0.000 1.091 191 Y CB 2.199 39.939 38.460 -1.200 0.000 1.182 191 Y HN 0.767 nan 8.280 nan 0.000 0.450 192 Q N 2.545 122.193 119.800 -0.252 0.000 2.307 192 Q HA 0.548 4.826 4.340 -0.103 0.000 0.262 192 Q C -1.238 174.769 176.000 0.012 0.000 0.961 192 Q CA -0.787 54.935 55.803 -0.135 0.000 0.882 192 Q CB 1.365 30.041 28.738 -0.104 0.000 1.264 192 Q HN 0.599 nan 8.270 nan 0.000 0.446 193 V N 4.696 124.656 119.914 0.076 0.000 2.540 193 V HA -0.040 4.018 4.120 -0.103 0.000 0.297 193 V C 0.434 176.577 176.094 0.081 0.000 1.024 193 V CA 0.844 63.226 62.300 0.137 0.000 1.105 193 V CB 0.752 32.654 31.823 0.132 0.000 0.938 193 V HN 0.964 nan 8.190 nan 0.000 0.482 194 D N 2.573 123.023 120.400 0.083 0.000 2.500 194 D HA 0.098 4.676 4.640 -0.103 0.000 0.218 194 D C 0.348 176.669 176.300 0.034 0.000 1.140 194 D CA -0.059 53.977 54.000 0.059 0.000 0.830 194 D CB 0.550 41.400 40.800 0.083 0.000 1.055 194 D HN 0.567 nan 8.370 nan 0.000 0.512 195 Q N 0.289 120.102 119.800 0.022 0.000 2.352 195 Q HA 0.510 4.789 4.340 -0.103 0.000 0.270 195 Q C -1.973 174.029 176.000 0.004 0.000 1.006 195 Q CA -0.655 55.150 55.803 0.003 0.000 0.880 195 Q CB 1.902 30.623 28.738 -0.028 0.000 1.392 195 Q HN 0.093 nan 8.270 nan 0.000 0.401 196 I N 4.191 124.764 120.570 0.004 0.000 2.478 196 I HA 0.552 4.661 4.170 -0.103 0.000 0.287 196 I C -0.594 175.526 176.117 0.006 0.000 1.042 196 I CA -1.003 60.297 61.300 0.001 0.000 1.067 196 I CB 1.920 39.917 38.000 -0.004 0.000 1.233 196 I HN 0.486 nan 8.210 nan 0.000 0.431 197 V N 1.352 121.275 119.914 0.015 0.000 3.007 197 V HA 0.705 4.763 4.120 -0.103 0.000 0.311 197 V C -0.478 175.641 176.094 0.042 0.000 1.120 197 V CA -0.367 61.948 62.300 0.025 0.000 0.980 197 V CB 2.001 33.844 31.823 0.034 0.000 1.033 197 V HN 0.625 nan 8.190 nan 0.000 0.429 198 T N 3.133 117.710 114.554 0.039 0.000 2.797 198 T HA 0.793 5.081 4.350 -0.103 0.000 0.279 198 T C -0.279 174.470 174.700 0.082 0.000 0.991 198 T CA -0.248 61.888 62.100 0.060 0.000 0.979 198 T CB 1.370 70.246 68.868 0.013 0.000 0.943 198 T HN 1.514 nan 8.240 nan 0.000 0.444 199 V N 0.206 120.211 119.914 0.152 0.000 3.130 199 V HA 0.696 4.755 4.120 -0.103 0.000 0.310 199 V C -0.405 175.795 176.094 0.177 0.000 1.158 199 V CA -1.310 61.077 62.300 0.145 0.000 1.029 199 V CB 1.918 33.832 31.823 0.151 0.000 1.057 199 V HN 0.688 nan 8.190 nan 0.000 0.436 200 E N 2.316 122.567 120.200 0.084 0.000 2.404 200 E HA 0.221 4.510 4.350 -0.103 0.000 0.261 200 E C -1.867 174.549 176.600 -0.307 0.000 1.074 200 E CA -1.599 54.766 56.400 -0.059 0.000 0.917 200 E CB 0.835 30.480 29.700 -0.092 0.000 0.965 200 E HN 0.584 nan 8.360 nan 0.000 0.433 201 P HA -0.168 nan 4.420 nan 0.000 0.222 201 P C 0.710 177.556 177.300 -0.757 0.000 1.142 201 P CA 1.519 64.360 63.100 -0.432 0.000 0.788 201 P CB -0.194 31.419 31.700 -0.145 0.000 0.767 202 N N -0.611 117.768 118.700 -0.536 0.000 2.270 202 N HA -0.001 4.678 4.740 -0.103 0.000 0.198 202 N C 0.900 176.182 175.510 -0.381 0.000 1.117 202 N CA 0.107 52.913 53.050 -0.407 0.000 0.845 202 N CB -0.629 37.737 38.487 -0.202 0.000 0.980 202 N HN -0.039 nan 8.380 nan 0.000 0.486 203 D N -0.650 119.438 120.400 -0.520 0.000 2.427 203 D HA 0.227 4.805 4.640 -0.103 0.000 0.224 203 D C -0.557 175.733 176.300 -0.017 0.000 1.157 203 D CA -0.382 53.496 54.000 -0.203 0.000 0.828 203 D CB -0.377 40.360 40.800 -0.106 0.000 0.974 203 D HN 0.416 nan 8.370 nan 0.000 0.498 204 F N 1.573 121.528 119.950 0.009 0.000 2.913 204 F HA 0.117 4.587 4.527 -0.094 0.000 0.306 204 F C 1.680 177.471 175.800 -0.014 0.000 1.205 204 F CA -0.442 57.558 58.000 -0.001 0.000 1.359 204 F CB -0.152 38.845 39.000 -0.004 0.000 1.260 204 F HN 0.006 nan 8.300 nan 0.000 0.545 205 E N -0.893 119.410 120.200 0.172 0.000 2.472 205 E HA 0.077 4.365 4.350 -0.103 0.000 0.196 205 E C -1.423 175.212 176.600 0.057 0.000 1.033 205 E CA -0.082 56.372 56.400 0.090 0.000 0.886 205 E CB -1.194 28.548 29.700 0.069 0.000 0.944 205 E HN 0.288 nan 8.360 nan 0.000 0.492 206 P HA -0.044 nan 4.420 nan 0.000 0.239 206 P C 1.320 178.604 177.300 -0.027 0.000 1.184 206 P CA 0.648 63.764 63.100 0.028 0.000 0.760 206 P CB -0.068 31.655 31.700 0.038 0.000 0.884 207 V N -4.983 114.851 119.914 -0.133 0.000 3.596 207 V HA 0.132 4.190 4.120 -0.103 0.000 0.289 207 V C 0.717 176.616 176.094 -0.326 0.000 1.336 207 V CA -0.289 61.736 62.300 -0.457 0.000 1.137 207 V CB -0.799 30.745 31.823 -0.466 0.000 0.966 207 V HN -0.083 nan 8.190 nan 0.000 0.428 208 L N 1.947 123.141 121.223 -0.048 0.000 2.601 208 L HA 0.185 4.463 4.340 -0.103 0.000 0.277 208 L C 0.541 177.549 176.870 0.229 0.000 1.219 208 L CA 0.617 55.498 54.840 0.067 0.000 0.915 208 L CB 0.399 42.510 42.059 0.087 0.000 1.160 208 L HN 0.326 nan 8.230 nan 0.000 0.494 209 I N 4.621 125.314 120.570 0.205 0.000 2.680 209 I HA -0.102 4.006 4.170 -0.103 0.000 0.286 209 I C 0.867 177.124 176.117 0.234 0.000 1.144 209 I CA 0.509 61.967 61.300 0.262 0.000 1.370 209 I CB 0.131 38.238 38.000 0.177 0.000 1.420 209 I HN 0.602 nan 8.210 nan 0.000 0.540 210 Q N 6.785 126.760 119.800 0.291 0.000 2.274 210 Q HA 0.141 4.419 4.340 -0.103 0.000 0.256 210 Q C -0.028 176.079 176.000 0.178 0.000 0.927 210 Q CA -0.624 55.328 55.803 0.248 0.000 0.939 210 Q CB 0.828 29.780 28.738 0.357 0.000 1.201 210 Q HN 0.534 nan 8.270 nan 0.000 0.426 211 H N 2.585 121.695 119.070 0.066 0.000 2.897 211 H HA 0.029 4.524 4.556 -0.102 0.000 0.347 211 H C 0.945 176.273 175.328 0.000 0.000 1.068 211 H CA 2.178 58.243 56.048 0.028 0.000 1.426 211 H CB 0.777 30.554 29.762 0.024 0.000 1.410 211 H HN 1.040 nan 8.280 nan 0.000 0.597 212 G N 4.538 113.126 108.800 -0.353 0.000 2.454 212 G HA2 -0.227 3.671 3.960 -0.103 0.000 0.225 212 G HA3 -0.227 3.671 3.960 -0.103 0.000 0.225 212 G C 0.135 174.910 174.900 -0.208 0.000 1.138 212 G CA 0.276 45.236 45.100 -0.233 0.000 0.667 212 G HN 0.607 nan 8.290 nan 0.000 0.512 213 E N 1.222 121.287 120.200 -0.225 0.000 2.280 213 E HA 0.540 4.829 4.350 -0.103 0.000 0.264 213 E C -1.065 175.288 176.600 -0.412 0.000 1.064 213 E CA -0.488 55.666 56.400 -0.409 0.000 0.900 213 E CB 1.549 30.800 29.700 -0.748 0.000 1.123 213 E HN 0.280 nan 8.360 nan 0.000 0.418 214 D N 1.003 121.124 120.400 -0.465 0.000 2.469 214 D HA 0.230 4.808 4.640 -0.103 0.000 0.251 214 D C -1.502 174.699 176.300 -0.166 0.000 1.173 214 D CA -0.419 53.463 54.000 -0.198 0.000 0.882 214 D CB 0.051 40.802 40.800 -0.081 0.000 1.129 214 D HN 0.171 nan 8.370 nan 0.000 0.549 215 Y N 0.845 121.115 120.300 -0.050 0.000 2.562 215 Y HA 0.754 5.239 4.550 -0.108 0.000 0.343 215 Y C 0.131 175.810 175.900 -0.369 0.000 1.025 215 Y CA -1.251 56.684 58.100 -0.274 0.000 1.082 215 Y CB 2.308 40.226 38.460 -0.902 0.000 1.264 215 Y HN 0.402 nan 8.280 nan 0.000 0.478 216 A N 0.901 123.579 122.820 -0.236 0.000 2.427 216 A HA 0.721 4.980 4.320 -0.103 0.000 0.298 216 A C -1.167 176.506 177.584 0.148 0.000 1.036 216 A CA -0.614 51.308 52.037 -0.191 0.000 0.701 216 A CB 1.148 19.668 19.000 -0.800 0.000 1.250 216 A HN 0.590 nan 8.150 nan 0.000 0.412 217 T N 3.053 117.728 114.554 0.202 0.000 2.792 217 T HA 0.546 4.834 4.350 -0.103 0.000 0.280 217 T C -0.429 174.275 174.700 0.007 0.000 0.990 217 T CA -0.180 62.003 62.100 0.139 0.000 0.960 217 T CB 0.491 69.454 68.868 0.158 0.000 0.939 217 T HN 0.473 nan 8.240 nan 0.000 0.439 218 L N 4.270 125.413 121.223 -0.134 0.000 2.275 218 L HA 0.606 4.885 4.340 -0.103 0.000 0.288 218 L C -0.405 176.447 176.870 -0.030 0.000 1.046 218 L CA -0.740 54.002 54.840 -0.164 0.000 0.805 218 L CB 1.103 42.784 42.059 -0.631 0.000 1.193 218 L HN 0.370 nan 8.230 nan 0.000 0.426 219 L N 3.074 124.410 121.223 0.188 0.000 2.356 219 L HA 0.683 4.961 4.340 -0.103 0.000 0.277 219 L C -0.369 176.729 176.870 0.381 0.000 0.996 219 L CA 0.206 55.157 54.840 0.184 0.000 0.822 219 L CB 2.103 44.216 42.059 0.090 0.000 1.256 219 L HN 0.658 nan 8.230 nan 0.000 0.413 220 T N 2.828 117.556 114.554 0.290 0.000 2.696 220 T HA 0.488 4.776 4.350 -0.103 0.000 0.291 220 T C -1.119 173.571 174.700 -0.018 0.000 1.095 220 T CA -0.298 61.948 62.100 0.244 0.000 1.026 220 T CB 1.199 70.260 68.868 0.322 0.000 1.390 220 T HN 0.657 nan 8.240 nan 0.000 0.513 221 C N 0.986 120.139 119.300 -0.244 0.000 2.351 221 C HA 0.950 5.348 4.460 -0.103 0.000 0.359 221 C C 0.369 175.327 174.990 -0.052 0.000 1.193 221 C CA -0.211 58.640 59.018 -0.278 0.000 2.270 221 C CB 1.157 28.591 27.740 -0.509 0.000 2.369 221 C HN 0.929 nan 8.230 nan 0.000 0.553 222 T N 1.513 116.071 114.554 0.008 0.000 2.886 222 T HA 0.418 4.706 4.350 -0.103 0.000 0.330 222 T C -2.990 171.770 174.700 0.099 0.000 1.488 222 T CA -0.579 61.559 62.100 0.064 0.000 1.054 222 T CB 1.567 70.474 68.868 0.066 0.000 1.348 222 T HN 0.338 nan 8.240 nan 0.000 0.489 223 P HA 0.134 nan 4.420 nan 0.000 0.270 223 P C -1.123 176.241 177.300 0.107 0.000 1.227 223 P CA -0.221 62.929 63.100 0.083 0.000 0.788 223 P CB 0.133 31.871 31.700 0.064 0.000 0.926 224 Y N 3.022 123.321 120.300 -0.002 0.000 2.721 224 Y HA -0.013 4.474 4.550 -0.105 0.000 0.329 224 Y C 1.109 177.004 175.900 -0.007 0.000 1.211 224 Y CA 0.496 58.594 58.100 -0.003 0.000 1.512 224 Y CB -0.238 38.223 38.460 0.001 0.000 1.249 224 Y HN 0.328 nan 8.280 nan 0.000 0.549 225 M N 4.341 123.701 119.600 -0.399 0.000 2.908 225 M HA -0.308 4.110 4.480 -0.103 0.000 0.191 225 M C 0.046 176.228 176.300 -0.196 0.000 0.619 225 M CA 1.101 56.148 55.300 -0.422 0.000 0.709 225 M CB -2.233 30.026 32.600 -0.569 0.000 2.554 225 M HN 0.808 nan 8.290 nan 0.000 0.356 226 I N -1.065 119.441 120.570 -0.106 0.000 3.570 226 I HA 0.105 4.213 4.170 -0.103 0.000 0.270 226 I C 0.834 176.925 176.117 -0.042 0.000 1.162 226 I CA 0.470 61.738 61.300 -0.053 0.000 1.413 226 I CB 0.162 38.156 38.000 -0.010 0.000 1.437 226 I HN 0.311 nan 8.210 nan 0.000 0.457 227 N N 0.928 119.610 118.700 -0.030 0.000 2.818 227 N HA -0.149 4.530 4.740 -0.103 0.000 0.250 227 N C 1.106 176.584 175.510 -0.053 0.000 1.108 227 N CA 0.979 53.993 53.050 -0.060 0.000 0.745 227 N CB -1.576 36.845 38.487 -0.110 0.000 1.104 227 N HN 0.527 nan 8.380 nan 0.000 0.557 228 S N -1.672 114.025 115.700 -0.005 0.000 2.496 228 S HA 0.025 4.433 4.470 -0.103 0.000 0.224 228 S C 0.596 175.000 174.600 -0.327 0.000 0.996 228 S CA 0.625 58.763 58.200 -0.104 0.000 0.927 228 S CB 0.272 63.456 63.200 -0.026 0.000 0.774 228 S HN 0.578 nan 8.310 nan 0.000 0.524 229 H N -0.058 119.004 119.070 -0.014 0.000 2.906 229 H HA 0.746 5.239 4.556 -0.104 0.000 0.337 229 H C -0.505 174.844 175.328 0.034 0.000 1.257 229 H CA -1.043 55.010 56.048 0.010 0.000 1.192 229 H CB 0.908 30.675 29.762 0.009 0.000 1.912 229 H HN -0.066 nan 8.280 nan 0.000 0.573 230 R N 1.133 121.773 120.500 0.234 0.000 2.534 230 R HA 0.336 4.614 4.340 -0.103 0.000 0.301 230 R C -1.355 175.057 176.300 0.188 0.000 0.961 230 R CA -1.066 55.172 56.100 0.229 0.000 0.871 230 R CB 1.915 32.480 30.300 0.441 0.000 1.170 230 R HN 0.411 nan 8.270 nan 0.000 0.446 231 L N 3.552 124.849 121.223 0.123 0.000 2.264 231 L HA 0.428 4.706 4.340 -0.103 0.000 0.289 231 L C -1.261 175.648 176.870 0.066 0.000 1.044 231 L CA -0.488 54.400 54.840 0.080 0.000 0.807 231 L CB 0.775 42.862 42.059 0.047 0.000 1.192 231 L HN 0.373 nan 8.230 nan 0.000 0.425 232 L N 6.472 127.724 121.223 0.048 0.000 2.319 232 L HA 0.485 4.763 4.340 -0.103 0.000 0.281 232 L C -0.539 176.324 176.870 -0.012 0.000 1.005 232 L CA -0.237 54.613 54.840 0.017 0.000 0.828 232 L CB 1.852 43.927 42.059 0.027 0.000 1.227 232 L HN 0.317 nan 8.230 nan 0.000 0.415 233 V N 4.361 124.243 119.914 -0.054 0.000 2.311 233 V HA 0.450 4.508 4.120 -0.103 0.000 0.275 233 V C 0.328 176.414 176.094 -0.013 0.000 1.022 233 V CA -0.680 61.580 62.300 -0.066 0.000 0.830 233 V CB 1.132 32.856 31.823 -0.165 0.000 1.012 233 V HN 0.638 nan 8.190 nan 0.000 0.452 234 R N 3.264 123.786 120.500 0.037 0.000 2.312 234 R HA 0.665 4.943 4.340 -0.103 0.000 0.311 234 R C 0.170 176.573 176.300 0.170 0.000 1.004 234 R CA -0.200 55.945 56.100 0.074 0.000 0.902 234 R CB 1.478 31.743 30.300 -0.060 0.000 1.073 234 R HN 0.820 nan 8.270 nan 0.000 0.457 235 G N 2.697 111.675 108.800 0.297 0.000 2.453 235 G HA2 0.331 4.229 3.960 -0.103 0.000 0.323 235 G HA3 0.331 4.229 3.960 -0.103 0.000 0.323 235 G C -1.451 173.645 174.900 0.326 0.000 1.198 235 G CA -0.599 44.662 45.100 0.269 0.000 0.959 235 G HN 0.493 nan 8.290 nan 0.000 0.482 236 K N 0.173 120.738 120.400 0.274 0.000 2.221 236 K HA 0.473 4.731 4.320 -0.103 0.000 0.258 236 K C 0.233 176.848 176.600 0.025 0.000 0.944 236 K CA -0.901 55.535 56.287 0.249 0.000 0.823 236 K CB 1.391 33.990 32.500 0.164 0.000 1.113 236 K HN 0.436 nan 8.250 nan 0.000 0.431 237 R N 3.768 124.195 120.500 -0.123 0.000 2.583 237 R HA 0.080 4.359 4.340 -0.103 0.000 0.274 237 R C -0.328 175.767 176.300 -0.341 0.000 0.998 237 R CA 0.475 56.228 56.100 -0.577 0.000 1.081 237 R CB -0.066 29.965 30.300 -0.448 0.000 0.940 237 R HN 0.623 nan 8.270 nan 0.000 0.413 238 I N 0.840 121.192 120.570 -0.363 0.000 2.892 238 I HA 0.617 4.726 4.170 -0.103 0.000 0.306 238 I C -2.344 173.686 176.117 -0.145 0.000 1.078 238 I CA -3.358 57.823 61.300 -0.199 0.000 1.032 238 I CB 2.341 40.248 38.000 -0.156 0.000 1.229 238 I HN 0.474 nan 8.210 nan 0.000 0.435 239 P HA 0.149 nan 4.420 nan 0.000 0.263 239 P C -1.590 175.742 177.300 0.054 0.000 1.195 239 P CA 0.687 63.764 63.100 -0.038 0.000 0.762 239 P CB -0.132 31.546 31.700 -0.037 0.000 0.799 240 Y N 1.544 121.788 120.300 -0.094 0.000 2.409 240 Y HA 0.421 4.906 4.550 -0.108 0.000 0.321 240 Y C -1.338 174.521 175.900 -0.068 0.000 1.209 240 Y CA -0.414 57.654 58.100 -0.055 0.000 1.086 240 Y CB 1.221 39.677 38.460 -0.007 0.000 1.320 240 Y HN 0.460 nan 8.280 nan 0.000 0.440 241 T N 2.664 116.678 114.554 -0.900 0.000 2.886 241 T HA 0.864 5.152 4.350 -0.103 0.000 0.292 241 T C -0.201 173.960 174.700 -0.899 0.000 1.012 241 T CA -0.441 61.269 62.100 -0.651 0.000 0.982 241 T CB 1.532 70.189 68.868 -0.352 0.000 1.018 241 T HN 1.158 nan 8.240 nan 0.000 0.451 242 A N 4.063 126.598 122.820 -0.475 0.000 2.531 242 A HA 0.533 4.792 4.320 -0.103 0.000 0.236 242 A C -1.766 175.681 177.584 -0.228 0.000 1.062 242 A CA -0.829 51.057 52.037 -0.252 0.000 0.760 242 A CB -1.056 17.887 19.000 -0.094 0.000 0.995 242 A HN 0.787 nan 8.150 nan 0.000 0.501 243 P HA 0.305 nan 4.420 nan 0.000 0.270 243 P C -0.088 177.165 177.300 -0.079 0.000 1.223 243 P CA -0.089 62.948 63.100 -0.105 0.000 0.785 243 P CB 0.249 31.919 31.700 -0.051 0.000 0.923 244 I N 0.000 120.526 120.570 -0.073 0.000 2.984 244 I HA 0.000 4.108 4.170 -0.103 0.000 0.288 244 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 244 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494