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 2wqy_1_O DATA FIRST_RESID 8 DATA SEQUENCE TSRIKKFSIY RWDPDKPGDK PRMQTYEVDL NKCGPMVLDA LIKIKNELDS DATA SEQUENCE TLTFRRSCRE GICGSCAMNI AGGNTLACTK KIDPDLSKTT KIYPLPHMYV DATA SEQUENCE VKDLVPDLSN FYAQYKSIEP YLKKKDESKQ GKEQYLQSIE DRQKLDGLYE DATA SEQUENCE CILCACCSTS CPSYWWNGDK YLGPAVLMQA YRWMIDSRDD YTEERLAQLQ DATA SEQUENCE DPFSLYRCHT IMNCTRTCPK GLNPGKAIAE IKKMMATYK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.706 174.700 0.009 0.000 1.109 8 T CA 0.000 62.104 62.100 0.007 0.000 1.349 8 T CB 0.000 68.872 68.868 0.007 0.000 0.612 9 S N 1.060 116.767 115.700 0.011 0.000 2.645 9 S HA 0.689 5.160 4.470 0.000 0.000 0.266 9 S C -0.107 174.501 174.600 0.014 0.000 1.258 9 S CA -0.668 57.541 58.200 0.015 0.000 0.990 9 S CB 1.045 64.255 63.200 0.018 0.000 0.967 9 S HN 0.401 nan 8.310 nan 0.000 0.556 10 R N 0.928 121.439 120.500 0.017 0.000 2.415 10 R HA 0.360 4.700 4.340 0.000 0.000 0.292 10 R C -1.054 175.257 176.300 0.019 0.000 1.295 10 R CA -0.493 55.615 56.100 0.014 0.000 1.137 10 R CB 0.683 30.990 30.300 0.013 0.000 1.135 10 R HN 0.553 nan 8.270 nan 0.000 0.560 11 I N 3.190 123.770 120.570 0.015 0.000 2.436 11 I HA 0.105 4.275 4.170 0.000 0.000 0.289 11 I C 0.428 176.544 176.117 -0.001 0.000 1.083 11 I CA -0.213 61.101 61.300 0.022 0.000 1.372 11 I CB 0.457 38.469 38.000 0.021 0.000 1.408 11 I HN 0.235 nan 8.210 nan 0.000 0.516 12 K N 7.239 127.641 120.400 0.004 0.000 2.164 12 K HA 0.458 4.778 4.320 0.000 0.000 0.258 12 K C -0.721 175.806 176.600 -0.122 0.000 0.951 12 K CA -0.559 55.667 56.287 -0.101 0.000 0.844 12 K CB 1.335 33.760 32.500 -0.126 0.000 1.099 12 K HN 0.368 nan 8.250 nan 0.000 0.435 13 K N 3.373 123.627 120.400 -0.244 0.000 2.182 13 K HA 0.407 4.727 4.320 0.000 0.000 0.262 13 K C -1.015 175.366 176.600 -0.366 0.000 0.957 13 K CA -0.604 55.588 56.287 -0.158 0.000 0.842 13 K CB 1.048 33.498 32.500 -0.083 0.000 1.099 13 K HN 0.389 nan 8.250 nan 0.000 0.438 14 F N 0.389 120.379 119.950 0.068 0.000 2.507 14 F HA 0.218 4.746 4.527 0.001 0.000 0.325 14 F C 0.410 176.263 175.800 0.087 0.000 1.116 14 F CA -0.759 57.284 58.000 0.072 0.000 0.930 14 F CB 2.239 41.288 39.000 0.081 0.000 1.146 14 F HN 0.299 nan 8.300 nan 0.000 0.447 15 S N 4.983 120.794 115.700 0.184 0.000 2.474 15 S HA 0.744 5.214 4.470 0.000 0.000 0.321 15 S C -0.810 173.828 174.600 0.064 0.000 1.080 15 S CA -0.395 57.856 58.200 0.086 0.000 1.106 15 S CB -0.004 63.208 63.200 0.020 0.000 0.984 15 S HN 0.502 nan 8.310 nan 0.000 0.464 16 I N 4.865 125.492 120.570 0.096 0.000 2.465 16 I HA 0.316 4.487 4.170 0.000 0.000 0.291 16 I C -0.524 175.620 176.117 0.045 0.000 1.014 16 I CA -1.118 60.227 61.300 0.076 0.000 1.093 16 I CB 1.511 39.638 38.000 0.213 0.000 1.267 16 I HN 0.651 nan 8.210 nan 0.000 0.431 17 Y N 6.794 126.990 120.300 -0.174 0.000 2.620 17 Y HA 0.160 4.710 4.550 0.000 0.000 0.330 17 Y C -0.157 175.773 175.900 0.051 0.000 1.186 17 Y CA 0.379 58.419 58.100 -0.101 0.000 1.467 17 Y CB 0.318 38.710 38.460 -0.113 0.000 1.262 17 Y HN 0.445 nan 8.280 nan 0.000 0.550 18 R N 5.236 125.571 120.500 -0.276 0.000 2.686 18 R HA 0.313 4.653 4.340 0.000 0.000 0.283 18 R C -2.165 174.047 176.300 -0.146 0.000 0.978 18 R CA -0.964 55.075 56.100 -0.101 0.000 0.897 18 R CB 1.787 32.065 30.300 -0.036 0.000 1.192 18 R HN 0.915 nan 8.270 nan 0.000 0.457 19 W N 2.441 123.656 121.300 -0.142 0.000 3.775 19 W HA 0.191 4.851 4.660 0.000 0.000 0.315 19 W C -1.612 174.908 176.519 0.001 0.000 1.169 19 W CA -0.509 56.783 57.345 -0.088 0.000 1.266 19 W CB 1.250 30.686 29.460 -0.041 0.000 1.269 19 W HN 0.399 nan 8.180 nan 0.000 0.471 20 D N 7.804 127.653 120.400 -0.918 0.000 2.392 20 D HA 0.355 4.996 4.640 0.000 0.000 0.228 20 D C -1.106 174.460 176.300 -1.223 0.000 1.074 20 D CA -2.274 51.258 54.000 -0.779 0.000 0.838 20 D CB 2.521 43.067 40.800 -0.424 0.000 1.067 20 D HN 0.152 nan 8.370 nan 0.000 0.511 21 P HA -0.112 nan 4.420 nan 0.000 0.219 21 P C 0.426 177.493 177.300 -0.388 0.000 1.146 21 P CA 0.783 63.404 63.100 -0.798 0.000 0.808 21 P CB 0.585 32.130 31.700 -0.257 0.000 0.779 22 D N -0.042 120.174 120.400 -0.307 0.000 2.363 22 D HA 0.004 4.644 4.640 0.000 0.000 0.220 22 D C 0.678 176.876 176.300 -0.170 0.000 0.994 22 D CA 0.803 54.696 54.000 -0.178 0.000 0.890 22 D CB 0.115 40.837 40.800 -0.131 0.000 0.906 22 D HN 0.339 nan 8.370 nan 0.000 0.530 23 K N 0.831 121.078 120.400 -0.255 0.000 3.271 23 K HA 0.141 4.461 4.320 0.000 0.000 0.192 23 K C -1.913 174.567 176.600 -0.201 0.000 1.108 23 K CA -0.979 55.198 56.287 -0.185 0.000 0.902 23 K CB 2.007 34.401 32.500 -0.176 0.000 0.889 23 K HN -0.097 nan 8.250 nan 0.000 0.520 24 P HA -0.222 nan 4.420 nan 0.000 0.218 24 P C 1.242 178.695 177.300 0.255 0.000 1.146 24 P CA 1.422 64.605 63.100 0.138 0.000 0.820 24 P CB 0.301 32.116 31.700 0.192 0.000 0.778 25 G N -0.097 108.773 108.800 0.117 0.000 2.421 25 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 25 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 25 G C 0.354 175.329 174.900 0.124 0.000 1.143 25 G CA 0.162 45.329 45.100 0.113 0.000 0.784 25 G HN 0.216 nan 8.290 nan 0.000 0.541 26 D N 2.072 122.529 120.400 0.095 0.000 2.342 26 D HA 0.184 4.825 4.640 0.000 0.000 0.260 26 D C 0.444 176.868 176.300 0.206 0.000 1.278 26 D CA 0.175 54.227 54.000 0.086 0.000 0.910 26 D CB 0.771 41.573 40.800 0.004 0.000 1.079 26 D HN 0.004 nan 8.370 nan 0.000 0.496 27 K N 2.732 123.231 120.400 0.164 0.000 2.494 27 K HA 0.088 4.408 4.320 0.000 0.000 0.273 27 K C -2.166 174.527 176.600 0.154 0.000 0.970 27 K CA -1.245 55.137 56.287 0.158 0.000 0.963 27 K CB -0.442 32.099 32.500 0.070 0.000 0.913 27 K HN 0.170 nan 8.250 nan 0.000 0.502 28 P HA -0.005 nan 4.420 nan 0.000 0.265 28 P C -0.222 177.005 177.300 -0.123 0.000 1.187 28 P CA 0.408 63.449 63.100 -0.099 0.000 0.766 28 P CB 0.472 32.039 31.700 -0.222 0.000 0.820 29 R N 1.596 121.975 120.500 -0.202 0.000 2.795 29 R HA 0.756 5.096 4.340 0.000 0.000 0.268 29 R C -1.120 175.099 176.300 -0.136 0.000 1.041 29 R CA -1.022 55.013 56.100 -0.108 0.000 0.927 29 R CB 0.957 31.220 30.300 -0.062 0.000 1.235 29 R HN 0.126 nan 8.270 nan 0.000 0.463 30 M N 1.310 120.868 119.600 -0.070 0.000 2.364 30 M HA 0.367 4.847 4.480 0.000 0.000 0.334 30 M C -0.783 175.470 176.300 -0.078 0.000 1.107 30 M CA -0.447 54.813 55.300 -0.067 0.000 0.988 30 M CB 1.552 34.127 32.600 -0.042 0.000 1.673 30 M HN 0.699 nan 8.290 nan 0.000 0.441 31 Q N 0.976 120.723 119.800 -0.088 0.000 2.340 31 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 31 Q C -1.213 174.618 176.000 -0.282 0.000 1.031 31 Q CA -0.346 55.330 55.803 -0.213 0.000 0.804 31 Q CB 1.901 30.473 28.738 -0.277 0.000 1.286 31 Q HN 0.715 nan 8.270 nan 0.000 0.448 32 T N 3.386 117.745 114.554 -0.324 0.000 2.837 32 T HA 0.453 4.803 4.350 0.000 0.000 0.285 32 T C -1.232 173.251 174.700 -0.361 0.000 0.984 32 T CA -0.044 61.933 62.100 -0.205 0.000 1.049 32 T CB 0.290 69.097 68.868 -0.101 0.000 0.947 32 T HN 0.364 nan 8.240 nan 0.000 0.472 33 Y N 0.638 120.994 120.300 0.093 0.000 2.477 33 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 33 Y C 0.449 176.430 175.900 0.134 0.000 0.981 33 Y CA -1.137 57.022 58.100 0.099 0.000 1.033 33 Y CB 1.755 40.273 38.460 0.097 0.000 1.245 33 Y HN 0.558 nan 8.280 nan 0.000 0.455 34 E N 2.291 122.642 120.200 0.252 0.000 2.133 34 E HA 0.560 4.910 4.350 0.000 0.000 0.274 34 E C -1.365 175.347 176.600 0.187 0.000 0.930 34 E CA -0.699 55.808 56.400 0.178 0.000 0.770 34 E CB 2.093 31.851 29.700 0.097 0.000 1.104 34 E HN 0.259 nan 8.360 nan 0.000 0.403 35 V N 2.772 122.814 119.914 0.212 0.000 2.540 35 V HA 0.107 4.228 4.120 0.000 0.000 0.302 35 V C -0.456 175.716 176.094 0.130 0.000 1.035 35 V CA -0.919 61.490 62.300 0.182 0.000 0.873 35 V CB 1.955 33.935 31.823 0.262 0.000 0.992 35 V HN 0.632 nan 8.190 nan 0.000 0.428 36 D N 3.961 124.412 120.400 0.085 0.000 2.352 36 D HA 0.228 4.868 4.640 0.000 0.000 0.245 36 D C 1.079 177.415 176.300 0.060 0.000 1.224 36 D CA -0.057 53.979 54.000 0.060 0.000 0.879 36 D CB 1.056 41.881 40.800 0.042 0.000 1.057 36 D HN 0.453 nan 8.370 nan 0.000 0.491 37 L N 3.183 124.443 121.223 0.062 0.000 2.265 37 L HA -0.129 4.211 4.340 0.000 0.000 0.215 37 L C 1.527 178.420 176.870 0.038 0.000 1.117 37 L CA 0.511 55.386 54.840 0.059 0.000 0.782 37 L CB -0.343 41.748 42.059 0.054 0.000 0.914 37 L HN 0.415 nan 8.230 nan 0.000 0.441 38 N N 0.617 119.335 118.700 0.030 0.000 2.515 38 N HA -0.062 4.678 4.740 0.000 0.000 0.185 38 N C 0.735 176.257 175.510 0.019 0.000 1.109 38 N CA 0.874 53.937 53.050 0.022 0.000 0.903 38 N CB 0.189 38.687 38.487 0.018 0.000 0.969 38 N HN 0.429 nan 8.380 nan 0.000 0.450 39 K N -0.263 120.151 120.400 0.022 0.000 2.758 39 K HA 0.235 4.555 4.320 0.000 0.000 0.208 39 K C -0.809 175.800 176.600 0.015 0.000 1.091 39 K CA -0.165 56.133 56.287 0.017 0.000 1.059 39 K CB 0.817 33.327 32.500 0.017 0.000 0.801 39 K HN -0.044 nan 8.250 nan 0.000 0.470 40 C N -0.305 119.005 119.300 0.017 0.000 2.888 40 C HA 0.654 5.114 4.460 0.000 0.000 0.308 40 C C 0.813 175.809 174.990 0.009 0.000 1.213 40 C CA -0.501 58.523 59.018 0.010 0.000 1.461 40 C CB 0.805 28.558 27.740 0.021 0.000 1.934 40 C HN 0.689 nan 8.230 nan 0.000 0.474 41 G N 3.728 112.526 108.800 -0.003 0.000 2.716 41 G HA2 0.363 4.324 3.960 0.000 0.000 0.251 41 G HA3 0.363 4.324 3.960 0.000 0.000 0.251 41 G C -1.280 173.623 174.900 0.005 0.000 1.224 41 G CA -0.182 44.917 45.100 -0.002 0.000 0.891 41 G HN 0.692 nan 8.290 nan 0.000 0.561 42 P HA 0.051 nan 4.420 nan 0.000 0.231 42 P C 0.355 177.664 177.300 0.016 0.000 1.168 42 P CA 0.741 63.851 63.100 0.016 0.000 0.779 42 P CB 0.331 32.038 31.700 0.012 0.000 0.844 43 M N -0.684 118.914 119.600 -0.003 0.000 2.409 43 M HA 0.130 4.611 4.480 0.000 0.000 0.329 43 M C 1.663 177.937 176.300 -0.043 0.000 1.180 43 M CA -0.885 54.407 55.300 -0.014 0.000 1.053 43 M CB 1.314 33.899 32.600 -0.024 0.000 1.586 43 M HN -0.343 nan 8.290 nan 0.000 0.461 44 V N 1.920 121.809 119.914 -0.043 0.000 2.380 44 V HA -0.262 3.858 4.120 0.000 0.000 0.251 44 V C 2.138 178.087 176.094 -0.242 0.000 1.063 44 V CA 1.582 63.812 62.300 -0.116 0.000 1.055 44 V CB -0.787 30.997 31.823 -0.065 0.000 0.657 44 V HN 0.778 nan 8.190 nan 0.000 0.455 45 L N 0.334 121.443 121.223 -0.191 0.000 2.131 45 L HA -0.169 4.172 4.340 0.000 0.000 0.210 45 L C 2.089 178.832 176.870 -0.211 0.000 1.092 45 L CA 1.963 56.661 54.840 -0.238 0.000 0.759 45 L CB -0.922 41.059 42.059 -0.131 0.000 0.903 45 L HN 0.330 nan 8.230 nan 0.000 0.435 46 D N -0.030 120.284 120.400 -0.142 0.000 2.097 46 D HA -0.186 4.454 4.640 0.000 0.000 0.195 46 D C 2.166 178.371 176.300 -0.159 0.000 0.989 46 D CA 1.622 55.559 54.000 -0.106 0.000 0.827 46 D CB -0.154 40.609 40.800 -0.061 0.000 0.966 46 D HN 0.506 nan 8.370 nan 0.000 0.456 47 A N 0.879 123.555 122.820 -0.240 0.000 1.902 47 A HA -0.119 4.201 4.320 0.000 0.000 0.217 47 A C 2.455 179.774 177.584 -0.440 0.000 1.181 47 A CA 0.860 52.680 52.037 -0.362 0.000 0.623 47 A CB -0.758 17.842 19.000 -0.667 0.000 0.818 47 A HN 0.182 nan 8.150 nan 0.000 0.443 48 L N -0.706 120.207 121.223 -0.517 0.000 2.046 48 L HA -0.175 4.166 4.340 0.000 0.000 0.208 48 L C 2.474 179.162 176.870 -0.303 0.000 1.077 48 L CA 1.356 55.829 54.840 -0.611 0.000 0.747 48 L CB -0.481 40.932 42.059 -1.076 0.000 0.896 48 L HN 0.375 nan 8.230 nan 0.000 0.432 49 I N -0.289 120.192 120.570 -0.149 0.000 2.315 49 I HA -0.279 3.891 4.170 0.000 0.000 0.248 49 I C 2.663 178.780 176.117 0.000 0.000 1.117 49 I CA 1.116 62.465 61.300 0.081 0.000 1.404 49 I CB -0.237 37.806 38.000 0.070 0.000 1.071 49 I HN 0.242 nan 8.210 nan 0.000 0.419 50 K N 1.634 121.991 120.400 -0.072 0.000 2.057 50 K HA -0.160 4.160 4.320 0.000 0.000 0.207 50 K C 2.115 178.671 176.600 -0.074 0.000 1.049 50 K CA 1.413 57.664 56.287 -0.061 0.000 0.931 50 K CB -0.036 32.423 32.500 -0.067 0.000 0.714 50 K HN 0.222 nan 8.250 nan 0.000 0.440 51 I N 1.194 121.676 120.570 -0.147 0.000 2.179 51 I HA -0.288 3.883 4.170 0.000 0.000 0.242 51 I C 2.614 178.656 176.117 -0.126 0.000 1.088 51 I CA 1.331 62.510 61.300 -0.202 0.000 1.357 51 I CB -0.255 37.465 38.000 -0.467 0.000 1.051 51 I HN 0.214 nan 8.210 nan 0.000 0.409 52 K N 0.794 121.161 120.400 -0.055 0.000 2.097 52 K HA -0.186 4.134 4.320 0.000 0.000 0.206 52 K C 1.735 178.331 176.600 -0.007 0.000 1.049 52 K CA 1.502 57.790 56.287 0.002 0.000 0.933 52 K CB 0.007 32.563 32.500 0.094 0.000 0.717 52 K HN 0.279 nan 8.250 nan 0.000 0.442 53 N N 0.621 119.318 118.700 -0.004 0.000 2.416 53 N HA -0.067 4.673 4.740 0.000 0.000 0.177 53 N C 0.571 176.078 175.510 -0.005 0.000 1.036 53 N CA 0.985 54.032 53.050 -0.005 0.000 0.901 53 N CB 0.376 38.861 38.487 -0.002 0.000 0.976 53 N HN 0.378 nan 8.380 nan 0.000 0.444 54 E N -1.047 119.149 120.200 -0.006 0.000 2.508 54 E HA 0.268 4.618 4.350 0.000 0.000 0.217 54 E C 1.133 177.744 176.600 0.018 0.000 0.896 54 E CA 0.047 56.450 56.400 0.005 0.000 1.118 54 E CB 0.873 30.577 29.700 0.006 0.000 1.133 54 E HN 0.119 nan 8.360 nan 0.000 0.526 55 L N -0.052 121.181 121.223 0.018 0.000 2.730 55 L HA 0.300 4.640 4.340 0.000 0.000 0.236 55 L C 0.011 176.934 176.870 0.088 0.000 1.061 55 L CA 0.142 55.021 54.840 0.064 0.000 0.898 55 L CB 0.903 43.026 42.059 0.106 0.000 1.270 55 L HN -0.054 nan 8.230 nan 0.000 0.500 56 D N -0.385 120.044 120.400 0.048 0.000 2.312 56 D HA 0.061 4.701 4.640 0.000 0.000 0.229 56 D C 0.521 176.834 176.300 0.021 0.000 1.337 56 D CA 0.004 54.049 54.000 0.074 0.000 0.964 56 D CB 1.102 42.022 40.800 0.199 0.000 1.456 56 D HN 0.007 nan 8.370 nan 0.000 0.547 57 S N 0.952 116.658 115.700 0.010 0.000 2.603 57 S HA -0.088 4.382 4.470 0.000 0.000 0.229 57 S C 1.632 176.219 174.600 -0.021 0.000 0.972 57 S CA 0.979 59.171 58.200 -0.013 0.000 0.935 57 S CB -0.393 62.796 63.200 -0.018 0.000 0.769 57 S HN 0.508 nan 8.310 nan 0.000 0.536 58 T N -0.526 114.029 114.554 0.001 0.000 3.067 58 T HA 0.220 4.570 4.350 0.000 0.000 0.257 58 T C 0.555 175.259 174.700 0.007 0.000 1.105 58 T CA -0.369 61.728 62.100 -0.005 0.000 1.104 58 T CB -0.612 68.259 68.868 0.005 0.000 0.925 58 T HN 0.310 nan 8.240 nan 0.000 0.498 59 L N 3.339 124.583 121.223 0.036 0.000 2.559 59 L HA 0.332 4.672 4.340 0.000 0.000 0.274 59 L C -0.540 176.358 176.870 0.048 0.000 1.205 59 L CA 0.823 55.713 54.840 0.083 0.000 0.907 59 L CB 0.115 42.212 42.059 0.064 0.000 1.153 59 L HN 0.155 nan 8.230 nan 0.000 0.490 60 T N 6.844 121.446 114.554 0.081 0.000 2.824 60 T HA 0.751 5.101 4.350 0.000 0.000 0.282 60 T C -0.904 173.854 174.700 0.097 0.000 0.993 60 T CA -0.106 61.959 62.100 -0.057 0.000 0.967 60 T CB 0.788 69.632 68.868 -0.039 0.000 0.960 60 T HN 0.462 nan 8.240 nan 0.000 0.441 61 F N -0.633 119.319 119.950 0.003 0.000 2.693 61 F HA 0.688 5.215 4.527 0.001 0.000 0.309 61 F C -0.773 175.030 175.800 0.004 0.000 1.129 61 F CA -1.614 56.389 58.000 0.006 0.000 0.948 61 F CB 1.193 40.184 39.000 -0.015 0.000 1.315 61 F HN 0.237 nan 8.300 nan 0.000 0.447 62 R N 1.795 122.416 120.500 0.202 0.000 2.500 62 R HA 0.795 5.135 4.340 0.000 0.000 0.277 62 R C -0.602 175.822 176.300 0.206 0.000 1.026 62 R CA -0.996 55.174 56.100 0.116 0.000 1.058 62 R CB 1.373 31.730 30.300 0.095 0.000 1.078 62 R HN 0.874 nan 8.270 nan 0.000 0.509 63 R N -0.224 120.355 120.500 0.131 0.000 2.753 63 R HA 0.232 4.572 4.340 0.000 0.000 0.272 63 R C -1.247 175.096 176.300 0.073 0.000 1.034 63 R CA -0.622 55.558 56.100 0.133 0.000 0.869 63 R CB 0.988 31.422 30.300 0.224 0.000 1.264 63 R HN 0.674 nan 8.270 nan 0.000 0.481 64 S N -0.357 115.377 115.700 0.057 0.000 4.428 64 S HA -0.005 4.466 4.470 0.000 0.000 0.199 64 S C 1.296 175.914 174.600 0.030 0.000 1.156 64 S CA 0.593 58.815 58.200 0.036 0.000 1.134 64 S CB -0.682 62.535 63.200 0.029 0.000 1.531 64 S HN 0.876 nan 8.310 nan 0.000 0.551 65 C N 3.771 123.088 119.300 0.027 0.000 2.539 65 C HA 0.368 4.829 4.460 0.000 0.000 0.268 65 C C 1.756 176.756 174.990 0.017 0.000 1.395 65 C CA 0.984 60.014 59.018 0.020 0.000 1.757 65 C CB -1.375 26.376 27.740 0.017 0.000 1.851 65 C HN 0.784 nan 8.230 nan 0.000 0.545 66 R N 0.633 121.144 120.500 0.019 0.000 4.024 66 R HA -0.236 4.105 4.340 0.000 0.000 0.372 66 R C 0.664 176.967 176.300 0.004 0.000 1.192 66 R CA 1.992 58.099 56.100 0.010 0.000 1.183 66 R CB -3.594 26.712 30.300 0.010 0.000 1.672 66 R HN 1.016 nan 8.270 nan 0.000 0.571 67 E N 0.296 120.499 120.200 0.005 0.000 2.734 67 E HA 0.301 4.651 4.350 0.000 0.000 0.211 67 E C 1.006 177.606 176.600 -0.001 0.000 0.991 67 E CA -0.037 56.364 56.400 0.002 0.000 1.065 67 E CB 0.551 30.253 29.700 0.003 0.000 1.047 67 E HN 1.107 nan 8.360 nan 0.000 0.470 68 G N 1.846 110.646 108.800 -0.001 0.000 2.198 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 68 G C 0.486 175.383 174.900 -0.005 0.000 1.025 68 G CA 0.658 45.755 45.100 -0.005 0.000 0.769 68 G HN 0.456 nan 8.290 nan 0.000 0.507 69 I N -0.313 120.257 120.570 0.001 0.000 4.032 69 I HA 0.178 4.348 4.170 0.000 0.000 0.313 69 I C 2.538 178.660 176.117 0.008 0.000 1.272 69 I CA 1.175 62.475 61.300 0.001 0.000 1.307 69 I CB -0.049 37.954 38.000 0.005 0.000 1.155 69 I HN 0.641 nan 8.210 nan 0.000 0.431 70 C N 0.378 119.686 119.300 0.014 0.000 2.485 70 C HA 0.505 4.965 4.460 0.000 0.000 0.277 70 C C 2.153 177.160 174.990 0.028 0.000 1.376 70 C CA 0.398 59.429 59.018 0.023 0.000 1.759 70 C CB -0.841 26.914 27.740 0.026 0.000 1.970 70 C HN 0.746 nan 8.230 nan 0.000 0.509 71 G N 0.521 109.334 108.800 0.022 0.000 2.195 71 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 71 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 71 G C 1.063 175.981 174.900 0.030 0.000 0.984 71 G CA 0.760 45.873 45.100 0.022 0.000 0.633 71 G HN 0.588 nan 8.290 nan 0.000 0.525 72 S N -0.127 115.598 115.700 0.042 0.000 2.359 72 S HA -0.198 4.272 4.470 0.000 0.000 0.224 72 S C 2.483 177.115 174.600 0.054 0.000 1.035 72 S CA 1.997 60.231 58.200 0.056 0.000 1.018 72 S CB -0.619 62.618 63.200 0.061 0.000 0.876 72 S HN 1.588 nan 8.310 nan 0.000 0.448 73 C N 2.349 121.677 119.300 0.046 0.000 2.509 73 C HA 0.727 5.187 4.460 0.000 0.000 0.301 73 C C 1.071 176.066 174.990 0.010 0.000 1.317 73 C CA -1.512 57.533 59.018 0.044 0.000 1.667 73 C CB -2.396 25.362 27.740 0.030 0.000 1.717 73 C HN 0.412 nan 8.230 nan 0.000 0.595 74 A N 2.061 124.878 122.820 -0.005 0.000 2.546 74 A HA 0.540 4.860 4.320 0.000 0.000 0.243 74 A C 0.090 177.660 177.584 -0.022 0.000 1.063 74 A CA 0.941 52.961 52.037 -0.029 0.000 0.757 74 A CB -0.135 18.826 19.000 -0.064 0.000 0.991 74 A HN 1.033 nan 8.150 nan 0.000 0.503 75 M N 1.219 120.808 119.600 -0.018 0.000 3.084 75 M HA 0.413 4.893 4.480 0.000 0.000 0.273 75 M C -1.087 175.221 176.300 0.012 0.000 1.242 75 M CA -0.881 54.417 55.300 -0.004 0.000 0.819 75 M CB 1.546 34.148 32.600 0.002 0.000 1.625 75 M HN 0.499 nan 8.290 nan 0.000 0.493 76 N N 1.373 120.099 118.700 0.042 0.000 2.457 76 N HA 0.555 5.295 4.740 0.000 0.000 0.250 76 N C -2.024 173.554 175.510 0.112 0.000 0.982 76 N CA -0.190 52.903 53.050 0.071 0.000 0.941 76 N CB 0.788 39.318 38.487 0.072 0.000 1.120 76 N HN 0.665 nan 8.380 nan 0.000 0.505 77 I N 2.635 123.256 120.570 0.085 0.000 2.389 77 I HA 0.276 4.446 4.170 0.000 0.000 0.288 77 I C 0.727 176.900 176.117 0.092 0.000 0.999 77 I CA -0.630 60.727 61.300 0.095 0.000 1.129 77 I CB 1.717 39.756 38.000 0.065 0.000 1.288 77 I HN 0.643 nan 8.210 nan 0.000 0.444 78 A N 4.749 127.637 122.820 0.113 0.000 2.791 78 A HA -0.089 4.232 4.320 0.000 0.000 0.292 78 A C 1.454 179.084 177.584 0.077 0.000 1.487 78 A CA 1.032 53.123 52.037 0.090 0.000 0.760 78 A CB -1.876 17.160 19.000 0.061 0.000 1.031 78 A HN 1.831 nan 8.150 nan 0.000 0.503 79 G N -2.982 105.872 108.800 0.090 0.000 2.253 79 G HA2 0.169 4.129 3.960 0.000 0.000 0.251 79 G HA3 0.169 4.129 3.960 0.000 0.000 0.251 79 G C 1.431 176.361 174.900 0.050 0.000 0.998 79 G CA 1.018 46.151 45.100 0.055 0.000 0.621 79 G HN 2.662 nan 8.290 nan 0.000 0.524 80 G N -0.228 108.602 108.800 0.050 0.000 2.448 80 G HA2 0.556 4.516 3.960 0.000 0.000 0.324 80 G HA3 0.556 4.516 3.960 0.000 0.000 0.324 80 G C -0.574 174.347 174.900 0.034 0.000 1.203 80 G CA -0.554 44.570 45.100 0.039 0.000 0.954 80 G HN 0.222 nan 8.290 nan 0.000 0.480 81 N N 0.532 119.247 118.700 0.026 0.000 2.497 81 N HA 0.545 5.285 4.740 0.000 0.000 0.271 81 N C 0.200 175.709 175.510 -0.002 0.000 1.142 81 N CA 0.201 53.258 53.050 0.010 0.000 0.965 81 N CB 1.657 40.144 38.487 0.001 0.000 1.077 81 N HN 0.556 nan 8.380 nan 0.000 0.462 82 T N 0.308 114.858 114.554 -0.007 0.000 2.677 82 T HA 0.409 4.759 4.350 0.000 0.000 0.305 82 T C -1.592 173.098 174.700 -0.017 0.000 1.569 82 T CA -0.691 61.402 62.100 -0.012 0.000 0.984 82 T CB 0.224 69.091 68.868 -0.002 0.000 1.629 82 T HN 0.219 nan 8.240 nan 0.000 0.494 83 L N 2.523 123.736 121.223 -0.018 0.000 2.276 83 L HA 0.559 4.899 4.340 0.000 0.000 0.286 83 L C 1.757 178.613 176.870 -0.024 0.000 1.061 83 L CA -0.589 54.240 54.840 -0.020 0.000 0.807 83 L CB 1.269 43.318 42.059 -0.017 0.000 1.177 83 L HN 0.924 nan 8.230 nan 0.000 0.429 84 A N 2.433 125.231 122.820 -0.037 0.000 1.972 84 A HA -0.180 4.140 4.320 0.000 0.000 0.219 84 A C 2.145 179.694 177.584 -0.058 0.000 1.169 84 A CA 1.734 53.733 52.037 -0.063 0.000 0.635 84 A CB -0.771 18.152 19.000 -0.127 0.000 0.810 84 A HN 1.005 nan 8.150 nan 0.000 0.446 85 C N -1.837 117.439 119.300 -0.041 0.000 2.472 85 C HA 0.107 4.567 4.460 0.000 0.000 0.278 85 C C 2.094 177.072 174.990 -0.020 0.000 1.447 85 C CA 1.201 60.201 59.018 -0.030 0.000 1.773 85 C CB -1.676 26.056 27.740 -0.014 0.000 1.793 85 C HN 0.676 nan 8.230 nan 0.000 0.544 86 T N -3.873 110.670 114.554 -0.017 0.000 3.091 86 T HA 0.226 4.576 4.350 0.000 0.000 0.277 86 T C 0.014 174.710 174.700 -0.007 0.000 0.996 86 T CA -0.097 61.996 62.100 -0.011 0.000 0.897 86 T CB -0.141 68.721 68.868 -0.010 0.000 1.109 86 T HN 0.311 nan 8.240 nan 0.000 0.534 87 K N 3.126 123.521 120.400 -0.008 0.000 2.267 87 K HA 0.320 4.640 4.320 0.000 0.000 0.282 87 K C -0.111 176.497 176.600 0.013 0.000 1.078 87 K CA -0.552 55.737 56.287 0.003 0.000 0.903 87 K CB 0.390 32.893 32.500 0.005 0.000 1.111 87 K HN -0.051 nan 8.250 nan 0.000 0.475 88 K N 4.269 124.679 120.400 0.018 0.000 2.489 88 K HA 0.042 4.362 4.320 0.000 0.000 0.278 88 K C 0.348 176.977 176.600 0.049 0.000 1.000 88 K CA 0.065 56.368 56.287 0.026 0.000 1.012 88 K CB 0.302 32.814 32.500 0.020 0.000 0.903 88 K HN 0.660 nan 8.250 nan 0.000 0.485 89 I N 1.963 122.576 120.570 0.071 0.000 2.692 89 I HA -0.132 4.038 4.170 0.000 0.000 0.284 89 I C 0.931 177.085 176.117 0.063 0.000 1.159 89 I CA 0.058 61.432 61.300 0.123 0.000 1.423 89 I CB 0.347 38.457 38.000 0.183 0.000 1.380 89 I HN 0.439 nan 8.210 nan 0.000 0.580 90 D N 8.715 129.135 120.400 0.034 0.000 2.336 90 D HA 0.121 4.762 4.640 0.000 0.000 0.249 90 D C -1.540 174.745 176.300 -0.026 0.000 1.213 90 D CA -2.229 51.769 54.000 -0.004 0.000 0.870 90 D CB 1.077 41.864 40.800 -0.021 0.000 1.076 90 D HN 0.229 nan 8.370 nan 0.000 0.483 91 P HA -0.032 nan 4.420 nan 0.000 0.242 91 P C 0.014 177.297 177.300 -0.027 0.000 1.197 91 P CA -0.003 63.088 63.100 -0.014 0.000 0.765 91 P CB 0.209 31.909 31.700 0.000 0.000 0.936 92 D N 0.996 121.374 120.400 -0.036 0.000 2.344 92 D HA 0.041 4.681 4.640 0.000 0.000 0.253 92 D C 1.327 177.593 176.300 -0.056 0.000 1.255 92 D CA -0.132 53.846 54.000 -0.037 0.000 0.894 92 D CB 0.471 41.252 40.800 -0.032 0.000 1.067 92 D HN 0.056 nan 8.370 nan 0.000 0.492 93 L N 2.515 123.710 121.223 -0.047 0.000 2.549 93 L HA -0.086 4.254 4.340 0.000 0.000 0.229 93 L C 1.907 178.744 176.870 -0.054 0.000 1.158 93 L CA 0.339 55.145 54.840 -0.056 0.000 0.842 93 L CB -0.153 41.885 42.059 -0.036 0.000 0.952 93 L HN 0.236 nan 8.230 nan 0.000 0.452 94 S N -1.080 114.594 115.700 -0.044 0.000 2.548 94 S HA 0.092 4.562 4.470 0.000 0.000 0.215 94 S C 0.539 175.113 174.600 -0.043 0.000 0.976 94 S CA 0.267 58.445 58.200 -0.037 0.000 0.908 94 S CB 0.077 63.262 63.200 -0.024 0.000 0.781 94 S HN 0.332 nan 8.310 nan 0.000 0.519 95 K N 1.672 122.036 120.400 -0.059 0.000 2.221 95 K HA 0.433 4.754 4.320 0.000 0.000 0.258 95 K C -0.827 175.710 176.600 -0.105 0.000 0.944 95 K CA -0.261 55.989 56.287 -0.063 0.000 0.823 95 K CB 1.603 34.072 32.500 -0.052 0.000 1.113 95 K HN -0.114 nan 8.250 nan 0.000 0.431 96 T N 1.862 116.363 114.554 -0.088 0.000 2.767 96 T HA 0.187 4.537 4.350 0.000 0.000 0.284 96 T C -0.304 174.337 174.700 -0.100 0.000 0.973 96 T CA -0.397 61.632 62.100 -0.119 0.000 0.996 96 T CB 0.991 69.821 68.868 -0.062 0.000 0.927 96 T HN 0.391 nan 8.240 nan 0.000 0.456 97 T N 5.229 119.678 114.554 -0.175 0.000 2.749 97 T HA 0.271 4.621 4.350 0.000 0.000 0.295 97 T C 0.234 174.971 174.700 0.062 0.000 0.936 97 T CA -0.563 61.503 62.100 -0.056 0.000 1.060 97 T CB 0.406 69.226 68.868 -0.080 0.000 0.904 97 T HN 0.361 nan 8.240 nan 0.000 0.500 98 K N 3.502 123.958 120.400 0.093 0.000 2.183 98 K HA 0.537 4.858 4.320 0.000 0.000 0.274 98 K C -0.506 176.166 176.600 0.120 0.000 1.009 98 K CA -0.465 55.883 56.287 0.102 0.000 0.888 98 K CB 1.340 33.953 32.500 0.188 0.000 1.078 98 K HN 0.516 nan 8.250 nan 0.000 0.459 99 I N 3.604 124.179 120.570 0.008 0.000 2.436 99 I HA 0.328 4.498 4.170 0.000 0.000 0.289 99 I C -0.965 175.075 176.117 -0.129 0.000 1.010 99 I CA -0.888 60.426 61.300 0.023 0.000 1.098 99 I CB 0.876 38.895 38.000 0.031 0.000 1.266 99 I HN 0.507 nan 8.210 nan 0.000 0.434 100 Y N 5.874 126.191 120.300 0.028 0.000 2.602 100 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 100 Y C -2.370 173.465 175.900 -0.109 0.000 1.029 100 Y CA -2.335 55.734 58.100 -0.051 0.000 1.080 100 Y CB 1.558 39.953 38.460 -0.109 0.000 1.284 100 Y HN 0.339 nan 8.280 nan 0.000 0.485 101 P HA 0.114 nan 4.420 nan 0.000 0.274 101 P C -0.665 176.590 177.300 -0.075 0.000 1.260 101 P CA -0.385 62.666 63.100 -0.082 0.000 0.793 101 P CB 0.581 32.164 31.700 -0.194 0.000 1.048 102 L N 1.927 123.109 121.223 -0.069 0.000 2.525 102 L HA 0.085 4.425 4.340 0.000 0.000 0.278 102 L C -1.881 174.922 176.870 -0.111 0.000 1.218 102 L CA -1.408 53.391 54.840 -0.068 0.000 0.878 102 L CB -0.428 41.583 42.059 -0.079 0.000 1.127 102 L HN 0.242 nan 8.230 nan 0.000 0.492 103 P HA -0.065 nan 4.420 nan 0.000 0.266 103 P C -0.017 177.110 177.300 -0.289 0.000 1.195 103 P CA 0.170 63.114 63.100 -0.260 0.000 0.768 103 P CB 0.234 31.764 31.700 -0.283 0.000 0.838 104 H N 0.884 119.614 119.070 -0.567 0.000 2.713 104 H HA -0.161 4.395 4.556 0.000 0.000 0.311 104 H C -0.942 174.176 175.328 -0.349 0.000 1.175 104 H CA 0.650 56.377 56.048 -0.535 0.000 1.143 104 H CB -0.825 28.463 29.762 -0.791 0.000 1.434 104 H HN 0.280 nan 8.280 nan 0.000 0.418 105 M N 0.429 119.851 119.600 -0.295 0.000 2.644 105 M HA 0.229 4.710 4.480 0.000 0.000 0.304 105 M C -0.077 176.033 176.300 -0.315 0.000 1.215 105 M CA -0.864 54.304 55.300 -0.219 0.000 0.871 105 M CB 1.040 33.589 32.600 -0.084 0.000 1.740 105 M HN 0.030 nan 8.290 nan 0.000 0.464 106 Y N 0.634 120.885 120.300 -0.081 0.000 2.436 106 Y HA 0.268 4.818 4.550 0.001 0.000 0.336 106 Y C 0.455 176.331 175.900 -0.041 0.000 1.049 106 Y CA -0.108 57.943 58.100 -0.082 0.000 1.294 106 Y CB 0.327 38.759 38.460 -0.045 0.000 1.179 106 Y HN 0.232 nan 8.280 nan 0.000 0.520 107 V N 5.796 125.758 119.914 0.081 0.000 2.455 107 V HA 0.013 4.133 4.120 0.000 0.000 0.273 107 V C 0.743 176.998 176.094 0.268 0.000 1.045 107 V CA -0.205 62.178 62.300 0.140 0.000 0.976 107 V CB 0.928 32.842 31.823 0.153 0.000 0.993 107 V HN 0.810 nan 8.190 nan 0.000 0.475 108 V N 3.825 123.901 119.914 0.269 0.000 2.379 108 V HA 0.093 4.213 4.120 0.000 0.000 0.243 108 V C 0.691 177.005 176.094 0.367 0.000 1.035 108 V CA 1.371 63.841 62.300 0.285 0.000 1.035 108 V CB -0.279 31.651 31.823 0.178 0.000 0.673 108 V HN 0.926 nan 8.190 nan 0.000 0.457 109 K N -1.072 119.527 120.400 0.331 0.000 2.600 109 K HA 0.232 4.552 4.320 0.000 0.000 0.262 109 K C -0.743 176.032 176.600 0.291 0.000 0.935 109 K CA -0.241 56.222 56.287 0.293 0.000 0.866 109 K CB 1.374 33.941 32.500 0.111 0.000 1.354 109 K HN 0.058 nan 8.250 nan 0.000 0.419 110 D N 1.283 121.885 120.400 0.336 0.000 4.056 110 D HA -0.311 4.330 4.640 0.000 0.000 0.169 110 D C 0.840 177.366 176.300 0.377 0.000 0.744 110 D CA 2.389 56.596 54.000 0.346 0.000 1.006 110 D CB -0.487 40.447 40.800 0.224 0.000 0.448 110 D HN 0.586 nan 8.370 nan 0.000 0.412 111 L N 0.576 121.960 121.223 0.267 0.000 2.685 111 L HA 0.208 4.548 4.340 0.000 0.000 0.233 111 L C 0.131 177.089 176.870 0.147 0.000 1.173 111 L CA -0.177 54.778 54.840 0.192 0.000 0.961 111 L CB 0.386 42.553 42.059 0.180 0.000 1.217 111 L HN -0.044 nan 8.230 nan 0.000 0.478 112 V N 2.504 122.513 119.914 0.159 0.000 2.318 112 V HA 0.322 4.442 4.120 0.000 0.000 0.271 112 V C -1.979 174.182 176.094 0.111 0.000 1.030 112 V CA -1.345 61.030 62.300 0.124 0.000 0.844 112 V CB 1.113 33.007 31.823 0.118 0.000 1.015 112 V HN 0.035 nan 8.190 nan 0.000 0.460 113 P HA 0.287 nan 4.420 nan 0.000 0.285 113 P C -1.084 176.255 177.300 0.064 0.000 1.269 113 P CA -0.545 62.585 63.100 0.049 0.000 0.844 113 P CB 1.560 33.252 31.700 -0.013 0.000 1.094 114 D N 1.511 121.965 120.400 0.090 0.000 2.339 114 D HA 0.136 4.776 4.640 0.000 0.000 0.241 114 D C 0.576 176.905 176.300 0.049 0.000 1.183 114 D CA -0.153 53.906 54.000 0.098 0.000 0.859 114 D CB 0.011 40.892 40.800 0.135 0.000 1.067 114 D HN 0.222 nan 8.370 nan 0.000 0.484 115 L N 2.932 124.143 121.223 -0.019 0.000 2.628 115 L HA 0.010 4.351 4.340 0.000 0.000 0.229 115 L C 2.135 178.881 176.870 -0.207 0.000 1.137 115 L CA -0.049 54.660 54.840 -0.219 0.000 0.909 115 L CB -0.059 41.679 42.059 -0.535 0.000 1.137 115 L HN 0.348 nan 8.230 nan 0.000 0.470 116 S N -0.567 115.164 115.700 0.052 0.000 2.399 116 S HA -0.214 4.256 4.470 0.000 0.000 0.231 116 S C 1.708 176.405 174.600 0.161 0.000 1.022 116 S CA 1.592 59.900 58.200 0.179 0.000 0.983 116 S CB -0.369 62.939 63.200 0.181 0.000 0.803 116 S HN 0.497 nan 8.310 nan 0.000 0.480 117 N N 1.252 120.036 118.700 0.139 0.000 2.142 117 N HA -0.076 4.665 4.740 0.000 0.000 0.186 117 N C 1.383 177.012 175.510 0.197 0.000 1.023 117 N CA 1.357 54.499 53.050 0.155 0.000 0.852 117 N CB -0.701 37.877 38.487 0.150 0.000 0.998 117 N HN 0.434 nan 8.380 nan 0.000 0.424 118 F N 0.177 120.132 119.950 0.007 0.000 2.091 118 F HA -0.237 4.290 4.527 0.000 0.000 0.299 118 F C 1.484 177.307 175.800 0.039 0.000 1.103 118 F CA 1.597 59.585 58.000 -0.021 0.000 1.228 118 F CB -0.534 38.342 39.000 -0.207 0.000 0.984 118 F HN 0.097 nan 8.300 nan 0.000 0.477 119 Y N 0.187 120.633 120.300 0.242 0.000 2.242 119 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 119 Y C 2.575 178.540 175.900 0.108 0.000 1.137 119 Y CA 0.615 58.800 58.100 0.142 0.000 1.181 119 Y CB -1.600 36.978 38.460 0.198 0.000 0.989 119 Y HN 0.161 nan 8.280 nan 0.000 0.527 120 A N -0.165 122.798 122.820 0.239 0.000 1.969 120 A HA -0.207 4.113 4.320 0.000 0.000 0.218 120 A C 2.123 179.758 177.584 0.085 0.000 1.169 120 A CA 1.484 53.608 52.037 0.145 0.000 0.635 120 A CB -0.587 18.485 19.000 0.120 0.000 0.810 120 A HN 0.510 nan 8.150 nan 0.000 0.445 121 Q N -2.042 117.800 119.800 0.069 0.000 2.119 121 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 121 Q C 1.983 177.988 176.000 0.009 0.000 0.972 121 Q CA 1.632 57.451 55.803 0.027 0.000 0.847 121 Q CB -0.324 28.430 28.738 0.026 0.000 0.903 121 Q HN 0.821 nan 8.270 nan 0.000 0.433 122 Y N 1.781 121.985 120.300 -0.159 0.000 2.181 122 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 122 Y C 2.208 178.069 175.900 -0.064 0.000 1.146 122 Y CA 1.706 59.715 58.100 -0.151 0.000 1.164 122 Y CB -0.080 38.269 38.460 -0.184 0.000 0.982 122 Y HN -0.106 nan 8.280 nan 0.000 0.515 123 K N -0.024 120.325 120.400 -0.084 0.000 2.097 123 K HA -0.178 4.142 4.320 0.000 0.000 0.206 123 K C 2.299 178.809 176.600 -0.151 0.000 1.049 123 K CA 1.665 57.860 56.287 -0.153 0.000 0.933 123 K CB -0.408 32.085 32.500 -0.012 0.000 0.717 123 K HN 0.453 nan 8.250 nan 0.000 0.442 124 S N 0.851 116.499 115.700 -0.086 0.000 2.469 124 S HA -0.142 4.328 4.470 0.000 0.000 0.238 124 S C 1.675 176.203 174.600 -0.119 0.000 0.998 124 S CA 1.126 59.282 58.200 -0.073 0.000 0.957 124 S CB -0.700 62.484 63.200 -0.026 0.000 0.764 124 S HN 0.501 nan 8.310 nan 0.000 0.514 125 I N -1.435 119.027 120.570 -0.180 0.000 3.875 125 I HA 0.386 4.556 4.170 0.000 0.000 0.329 125 I C -0.082 175.818 176.117 -0.362 0.000 1.295 125 I CA -0.393 60.789 61.300 -0.197 0.000 1.129 125 I CB -0.942 36.989 38.000 -0.115 0.000 1.008 125 I HN 0.075 nan 8.210 nan 0.000 0.413 126 E N 1.702 121.609 120.200 -0.488 0.000 2.291 126 E HA -0.146 4.204 4.350 0.000 0.000 0.181 126 E C -1.989 173.847 176.600 -1.273 0.000 1.480 126 E CA 0.219 56.051 56.400 -0.947 0.000 0.674 126 E CB -0.973 28.144 29.700 -0.970 0.000 1.108 126 E HN 0.473 nan 8.360 nan 0.000 0.357 127 P HA -0.016 nan 4.420 nan 0.000 0.231 127 P C -1.127 175.531 177.300 -1.070 0.000 1.756 127 P CA 0.594 63.150 63.100 -0.907 0.000 0.990 127 P CB -0.742 30.645 31.700 -0.522 0.000 1.973 128 Y N -1.411 118.013 120.300 -1.460 0.000 2.597 128 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 128 Y C -0.748 174.374 175.900 -1.297 0.000 1.097 128 Y CA -2.400 54.938 58.100 -1.270 0.000 1.037 128 Y CB 0.333 38.450 38.460 -0.573 0.000 1.305 128 Y HN -0.202 nan 8.280 nan 0.000 0.463 129 L N 3.039 123.919 121.223 -0.571 0.000 2.462 129 L HA 0.339 4.679 4.340 0.000 0.000 0.272 129 L C -0.831 176.022 176.870 -0.029 0.000 1.166 129 L CA 0.105 54.895 54.840 -0.083 0.000 0.880 129 L CB 0.046 42.249 42.059 0.241 0.000 1.142 129 L HN 0.707 nan 8.230 nan 0.000 0.473 130 K N 5.619 125.987 120.400 -0.053 0.000 2.426 130 K HA 0.525 4.845 4.320 0.000 0.000 0.254 130 K C -0.958 175.674 176.600 0.054 0.000 0.936 130 K CA -0.773 55.437 56.287 -0.129 0.000 0.801 130 K CB 1.932 34.103 32.500 -0.548 0.000 1.139 130 K HN 0.461 nan 8.250 nan 0.000 0.424 131 K N 1.503 121.955 120.400 0.086 0.000 2.281 131 K HA 0.328 4.648 4.320 0.000 0.000 0.242 131 K C 0.503 177.248 176.600 0.240 0.000 0.971 131 K CA -1.017 55.353 56.287 0.138 0.000 0.834 131 K CB 1.435 33.931 32.500 -0.007 0.000 1.181 131 K HN 0.176 nan 8.250 nan 0.000 0.435 132 K N 0.703 121.221 120.400 0.197 0.000 2.147 132 K HA -0.104 4.216 4.320 0.000 0.000 0.205 132 K C 0.084 176.746 176.600 0.104 0.000 1.049 132 K CA 1.396 57.777 56.287 0.157 0.000 0.936 132 K CB -0.021 32.497 32.500 0.029 0.000 0.722 132 K HN 0.562 nan 8.250 nan 0.000 0.446 133 D N 0.499 120.938 120.400 0.064 0.000 2.473 133 D HA 0.113 4.753 4.640 0.000 0.000 0.253 133 D C -0.293 176.041 176.300 0.056 0.000 1.233 133 D CA -0.026 54.004 54.000 0.051 0.000 0.908 133 D CB 0.919 41.739 40.800 0.034 0.000 1.170 133 D HN -0.029 nan 8.370 nan 0.000 0.558 134 E N 0.810 121.046 120.200 0.060 0.000 2.474 134 E HA -0.032 4.318 4.350 0.000 0.000 0.195 134 E C 1.668 178.308 176.600 0.066 0.000 1.039 134 E CA 0.065 56.508 56.400 0.073 0.000 0.881 134 E CB 0.444 30.172 29.700 0.046 0.000 0.970 134 E HN 0.425 nan 8.360 nan 0.000 0.486 135 S N 1.070 116.801 115.700 0.050 0.000 2.469 135 S HA -0.080 4.390 4.470 0.000 0.000 0.238 135 S C 1.600 176.228 174.600 0.046 0.000 0.998 135 S CA 0.715 58.938 58.200 0.039 0.000 0.957 135 S CB -0.012 63.205 63.200 0.029 0.000 0.764 135 S HN 0.031 nan 8.310 nan 0.000 0.514 136 K N 2.093 122.538 120.400 0.074 0.000 2.410 136 K HA 0.124 4.444 4.320 0.000 0.000 0.200 136 K C 0.633 177.282 176.600 0.083 0.000 1.023 136 K CA -0.076 56.258 56.287 0.079 0.000 1.149 136 K CB -0.073 32.492 32.500 0.108 0.000 0.859 136 K HN 0.858 nan 8.250 nan 0.000 0.514 137 Q N -0.150 119.698 119.800 0.080 0.000 2.386 137 Q HA 0.159 4.500 4.340 0.000 0.000 0.282 137 Q C 0.639 176.623 176.000 -0.027 0.000 1.050 137 Q CA 0.981 56.807 55.803 0.038 0.000 0.918 137 Q CB 0.248 29.010 28.738 0.041 0.000 1.266 137 Q HN 0.255 nan 8.270 nan 0.000 0.423 138 G N 2.052 110.797 108.800 -0.092 0.000 2.179 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 138 G C 0.672 175.531 174.900 -0.070 0.000 0.977 138 G CA 0.419 45.470 45.100 -0.083 0.000 0.641 138 G HN 0.571 nan 8.290 nan 0.000 0.533 139 K N 0.135 120.497 120.400 -0.063 0.000 2.141 139 K HA 0.265 4.586 4.320 0.000 0.000 0.202 139 K C 1.029 177.601 176.600 -0.046 0.000 1.045 139 K CA 1.024 57.289 56.287 -0.036 0.000 0.971 139 K CB 0.282 32.779 32.500 -0.004 0.000 0.795 139 K HN 0.642 nan 8.250 nan 0.000 0.459 140 E N 0.418 120.577 120.200 -0.069 0.000 2.413 140 E HA 0.207 4.558 4.350 0.000 0.000 0.277 140 E C -1.096 175.423 176.600 -0.136 0.000 0.958 140 E CA -0.532 55.831 56.400 -0.063 0.000 0.779 140 E CB 2.062 31.761 29.700 -0.002 0.000 1.278 140 E HN 0.002 nan 8.360 nan 0.000 0.456 141 Q N 1.078 120.821 119.800 -0.094 0.000 2.337 141 Q HA 0.112 4.453 4.340 0.000 0.000 0.270 141 Q C -0.869 175.125 176.000 -0.009 0.000 1.002 141 Q CA 0.167 55.904 55.803 -0.110 0.000 0.888 141 Q CB 0.255 28.969 28.738 -0.041 0.000 1.222 141 Q HN 0.319 nan 8.270 nan 0.000 0.400 142 Y N 1.364 121.669 120.300 0.009 0.000 2.346 142 Y HA 0.158 4.709 4.550 0.000 0.000 0.330 142 Y C 0.355 176.258 175.900 0.004 0.000 1.178 142 Y CA -0.707 57.400 58.100 0.011 0.000 1.331 142 Y CB 0.307 38.780 38.460 0.021 0.000 1.253 142 Y HN 0.441 nan 8.280 nan 0.000 0.529 143 L N 3.336 124.660 121.223 0.169 0.000 2.326 143 L HA 0.437 4.777 4.340 0.000 0.000 0.278 143 L C -0.115 176.792 176.870 0.061 0.000 1.092 143 L CA -0.422 54.468 54.840 0.084 0.000 0.810 143 L CB 1.090 43.181 42.059 0.055 0.000 1.153 143 L HN 0.572 nan 8.230 nan 0.000 0.439 144 Q N 1.922 121.743 119.800 0.036 0.000 2.268 144 Q HA 0.303 4.643 4.340 0.000 0.000 0.266 144 Q C -0.824 175.176 176.000 -0.000 0.000 1.006 144 Q CA -0.558 55.253 55.803 0.014 0.000 0.824 144 Q CB 2.226 30.969 28.738 0.008 0.000 1.306 144 Q HN 0.769 nan 8.270 nan 0.000 0.424 145 S N 2.998 118.695 115.700 -0.005 0.000 2.593 145 S HA 0.231 4.701 4.470 0.000 0.000 0.269 145 S C 1.312 175.903 174.600 -0.015 0.000 1.334 145 S CA -0.525 57.671 58.200 -0.008 0.000 1.015 145 S CB 0.532 63.728 63.200 -0.007 0.000 0.912 145 S HN 0.761 nan 8.310 nan 0.000 0.541 146 I N 1.107 121.669 120.570 -0.013 0.000 2.163 146 I HA -0.226 3.944 4.170 0.000 0.000 0.243 146 I C 2.841 178.948 176.117 -0.017 0.000 1.085 146 I CA 2.185 63.475 61.300 -0.017 0.000 1.347 146 I CB -0.475 37.519 38.000 -0.011 0.000 1.044 146 I HN 0.969 nan 8.210 nan 0.000 0.408 147 E N 1.067 121.260 120.200 -0.013 0.000 2.085 147 E HA -0.289 4.061 4.350 0.000 0.000 0.194 147 E C 1.626 178.215 176.600 -0.019 0.000 0.994 147 E CA 1.838 58.231 56.400 -0.012 0.000 0.801 147 E CB -0.010 29.685 29.700 -0.007 0.000 0.743 147 E HN 0.390 nan 8.360 nan 0.000 0.453 148 D N -0.143 120.243 120.400 -0.023 0.000 2.149 148 D HA -0.127 4.513 4.640 0.000 0.000 0.201 148 D C 2.035 178.305 176.300 -0.050 0.000 0.972 148 D CA 0.824 54.803 54.000 -0.034 0.000 0.835 148 D CB -0.187 40.594 40.800 -0.031 0.000 0.966 148 D HN 0.065 nan 8.370 nan 0.000 0.476 149 R N 1.138 121.608 120.500 -0.050 0.000 2.120 149 R HA -0.082 4.258 4.340 0.000 0.000 0.234 149 R C 1.938 178.200 176.300 -0.064 0.000 1.123 149 R CA 1.419 57.476 56.100 -0.072 0.000 0.975 149 R CB -0.627 29.631 30.300 -0.071 0.000 0.866 149 R HN 0.190 nan 8.270 nan 0.000 0.446 150 Q N 0.303 120.081 119.800 -0.037 0.000 2.226 150 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 150 Q C 1.304 177.300 176.000 -0.007 0.000 0.975 150 Q CA 1.565 57.360 55.803 -0.014 0.000 0.866 150 Q CB 0.068 28.803 28.738 -0.005 0.000 0.915 150 Q HN 0.356 nan 8.270 nan 0.000 0.440 151 K N -0.049 120.335 120.400 -0.027 0.000 2.280 151 K HA -0.103 4.217 4.320 0.000 0.000 0.202 151 K C 1.692 178.268 176.600 -0.040 0.000 1.047 151 K CA 0.754 57.022 56.287 -0.031 0.000 0.942 151 K CB 0.062 32.526 32.500 -0.061 0.000 0.739 151 K HN 0.316 nan 8.250 nan 0.000 0.457 152 L N 0.787 121.983 121.223 -0.045 0.000 2.492 152 L HA 0.000 4.341 4.340 0.000 0.000 0.223 152 L C 0.119 177.072 176.870 0.137 0.000 1.132 152 L CA 0.025 54.853 54.840 -0.020 0.000 0.850 152 L CB -0.205 41.794 42.059 -0.101 0.000 0.966 152 L HN 0.074 nan 8.230 nan 0.000 0.454 153 D N 0.900 121.377 120.400 0.128 0.000 2.488 153 D HA 0.199 4.839 4.640 0.000 0.000 0.238 153 D C 1.249 177.601 176.300 0.087 0.000 1.138 153 D CA 1.390 55.495 54.000 0.175 0.000 0.873 153 D CB 1.152 42.020 40.800 0.113 0.000 1.183 153 D HN 0.270 nan 8.370 nan 0.000 0.458 154 G N 1.348 110.163 108.800 0.025 0.000 2.199 154 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 154 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 154 G C 0.883 175.769 174.900 -0.023 0.000 0.982 154 G CA 0.476 45.566 45.100 -0.017 0.000 0.632 154 G HN 0.484 nan 8.290 nan 0.000 0.529 155 L N -1.379 119.843 121.223 -0.002 0.000 2.586 155 L HA 0.245 4.586 4.340 0.000 0.000 0.204 155 L C 2.311 179.157 176.870 -0.040 0.000 1.053 155 L CA 0.756 55.597 54.840 0.003 0.000 0.856 155 L CB -0.611 41.465 42.059 0.027 0.000 1.192 155 L HN 0.316 nan 8.230 nan 0.000 0.484 156 Y N 0.942 121.195 120.300 -0.079 0.000 2.571 156 Y HA 0.035 4.586 4.550 0.001 0.000 0.294 156 Y C 1.647 177.528 175.900 -0.033 0.000 1.141 156 Y CA 0.505 58.557 58.100 -0.078 0.000 1.308 156 Y CB -0.634 37.763 38.460 -0.106 0.000 1.002 156 Y HN 0.117 nan 8.280 nan 0.000 0.551 157 E N 0.344 120.071 120.200 -0.789 0.000 2.482 157 E HA 0.003 4.353 4.350 0.000 0.000 0.196 157 E C 0.699 177.149 176.600 -0.250 0.000 1.047 157 E CA 0.311 56.343 56.400 -0.612 0.000 0.869 157 E CB -0.330 29.054 29.700 -0.527 0.000 0.836 157 E HN 0.449 nan 8.360 nan 0.000 0.520 158 C N 1.692 120.895 119.300 -0.160 0.000 2.538 158 C HA 0.003 4.463 4.460 0.000 0.000 0.408 158 C C 1.617 176.575 174.990 -0.053 0.000 1.421 158 C CA -0.295 58.675 59.018 -0.081 0.000 1.642 158 C CB -0.805 26.906 27.740 -0.047 0.000 2.553 158 C HN 0.602 nan 8.230 nan 0.000 0.604 159 I N 4.254 124.803 120.570 -0.035 0.000 3.904 159 I HA 0.277 4.447 4.170 0.000 0.000 0.333 159 I C 0.668 176.796 176.117 0.019 0.000 1.361 159 I CA -0.179 61.115 61.300 -0.011 0.000 1.116 159 I CB -0.468 37.526 38.000 -0.010 0.000 1.028 159 I HN 0.758 nan 8.210 nan 0.000 0.398 160 L N 1.450 122.690 121.223 0.028 0.000 3.739 160 L HA -0.281 4.059 4.340 0.000 0.000 0.442 160 L C 1.716 178.679 176.870 0.155 0.000 1.241 160 L CA 0.328 55.250 54.840 0.137 0.000 0.819 160 L CB -1.840 40.271 42.059 0.087 0.000 1.679 160 L HN 0.831 nan 8.230 nan 0.000 0.889 161 C N -2.167 117.149 119.300 0.027 0.000 2.485 161 C HA 0.567 5.027 4.460 0.000 0.000 0.277 161 C C 2.065 176.909 174.990 -0.244 0.000 1.376 161 C CA 0.393 59.373 59.018 -0.063 0.000 1.759 161 C CB 0.097 27.808 27.740 -0.049 0.000 1.970 161 C HN 1.575 nan 8.230 nan 0.000 0.509 162 A N -1.097 121.539 122.820 -0.306 0.000 3.080 162 A HA -0.244 4.076 4.320 0.000 0.000 0.254 162 A C 1.330 178.726 177.584 -0.312 0.000 1.277 162 A CA 0.929 52.615 52.037 -0.584 0.000 1.065 162 A CB -2.633 15.562 19.000 -1.341 0.000 1.160 162 A HN 0.805 nan 8.150 nan 0.000 0.886 163 C N -0.663 118.532 119.300 -0.175 0.000 2.429 163 C HA -0.196 4.265 4.460 0.000 0.000 0.277 163 C C 2.970 177.903 174.990 -0.094 0.000 1.262 163 C CA 1.604 60.557 59.018 -0.108 0.000 1.733 163 C CB -1.754 25.945 27.740 -0.069 0.000 2.010 163 C HN 1.254 nan 8.230 nan 0.000 0.483 164 C N -0.150 119.089 119.300 -0.102 0.000 2.462 164 C HA -0.038 4.422 4.460 0.000 0.000 0.278 164 C C 2.841 177.738 174.990 -0.155 0.000 1.253 164 C CA 1.268 60.224 59.018 -0.104 0.000 1.713 164 C CB -1.542 26.145 27.740 -0.088 0.000 2.049 164 C HN 0.534 nan 8.230 nan 0.000 0.477 165 S N 1.755 117.318 115.700 -0.228 0.000 2.368 165 S HA -0.149 4.322 4.470 0.000 0.000 0.225 165 S C 1.977 176.402 174.600 -0.292 0.000 1.030 165 S CA 2.229 60.157 58.200 -0.453 0.000 0.999 165 S CB -0.873 61.881 63.200 -0.743 0.000 0.844 165 S HN 0.924 nan 8.310 nan 0.000 0.459 166 T N 0.107 114.589 114.554 -0.120 0.000 3.215 166 T HA 0.088 4.438 4.350 0.000 0.000 0.254 166 T C 1.410 176.309 174.700 0.333 0.000 1.149 166 T CA 0.869 63.074 62.100 0.174 0.000 1.042 166 T CB -0.237 68.679 68.868 0.079 0.000 0.966 166 T HN 0.399 nan 8.240 nan 0.000 0.534 167 S N -0.829 114.916 115.700 0.075 0.000 2.523 167 S HA 0.200 4.671 4.470 0.000 0.000 0.217 167 S C 0.818 175.195 174.600 -0.371 0.000 0.996 167 S CA -0.504 57.703 58.200 0.013 0.000 0.921 167 S CB -0.589 62.592 63.200 -0.031 0.000 0.829 167 S HN 0.571 nan 8.310 nan 0.000 0.495 168 C N 3.948 122.988 119.300 -0.433 0.000 2.349 168 C HA 0.558 5.018 4.460 0.000 0.000 0.348 168 C C -1.243 173.122 174.990 -1.041 0.000 1.223 168 C CA -1.785 56.916 59.018 -0.528 0.000 1.746 168 C CB 0.471 28.104 27.740 -0.179 0.000 2.360 168 C HN 0.325 nan 8.230 nan 0.000 0.533 169 P HA -0.113 nan 4.420 nan 0.000 0.216 169 P C 1.786 178.500 177.300 -0.977 0.000 1.150 169 P CA 1.549 63.830 63.100 -1.365 0.000 0.843 169 P CB 0.159 31.470 31.700 -0.647 0.000 0.787 170 S N -2.152 113.281 115.700 -0.445 0.000 2.382 170 S HA -0.180 4.290 4.470 0.000 0.000 0.228 170 S C 1.752 176.337 174.600 -0.026 0.000 1.027 170 S CA 0.861 58.936 58.200 -0.208 0.000 0.991 170 S CB -1.013 61.980 63.200 -0.344 0.000 0.823 170 S HN 0.192 nan 8.310 nan 0.000 0.469 171 Y N 0.509 120.764 120.300 -0.074 0.000 2.373 171 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 171 Y C 1.660 177.531 175.900 -0.049 0.000 1.129 171 Y CA 0.917 59.073 58.100 0.093 0.000 1.226 171 Y CB -0.170 38.312 38.460 0.037 0.000 1.000 171 Y HN 0.271 nan 8.280 nan 0.000 0.549 172 W N -0.721 120.273 121.300 -0.511 0.000 2.355 172 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 172 W C 1.956 177.935 176.519 -0.901 0.000 1.206 172 W CA 0.945 57.629 57.345 -1.103 0.000 1.284 172 W CB -1.631 26.875 29.460 -1.589 0.000 1.145 172 W HN 0.212 nan 8.180 nan 0.000 0.502 173 W N -0.689 120.598 121.300 -0.022 0.000 2.576 173 W HA -0.006 4.654 4.660 -0.000 0.000 0.270 173 W C 1.140 177.673 176.519 0.022 0.000 1.255 173 W CA 0.361 57.710 57.345 0.007 0.000 1.314 173 W CB -0.452 29.043 29.460 0.058 0.000 1.101 173 W HN -0.238 nan 8.180 nan 0.000 0.595 174 N N -0.089 118.718 118.700 0.178 0.000 2.451 174 N HA 0.082 4.822 4.740 0.000 0.000 0.271 174 N C 1.316 176.846 175.510 0.034 0.000 1.410 174 N CA 0.292 53.433 53.050 0.152 0.000 0.884 174 N CB 0.711 39.365 38.487 0.280 0.000 1.332 174 N HN 0.101 nan 8.380 nan 0.000 0.498 175 G N 1.363 110.040 108.800 -0.204 0.000 2.527 175 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 175 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 175 G C 1.276 176.014 174.900 -0.271 0.000 1.117 175 G CA 0.868 45.597 45.100 -0.618 0.000 0.759 175 G HN 0.369 nan 8.290 nan 0.000 0.556 176 D N 0.479 120.816 120.400 -0.104 0.000 2.183 176 D HA -0.038 4.603 4.640 0.000 0.000 0.203 176 D C 1.898 178.171 176.300 -0.046 0.000 0.969 176 D CA 0.926 54.893 54.000 -0.054 0.000 0.842 176 D CB -0.186 40.589 40.800 -0.042 0.000 0.957 176 D HN 0.355 nan 8.370 nan 0.000 0.484 177 K N -1.568 118.806 120.400 -0.043 0.000 2.474 177 K HA 0.024 4.344 4.320 0.000 0.000 0.204 177 K C -0.117 176.611 176.600 0.213 0.000 1.220 177 K CA -0.474 55.806 56.287 -0.012 0.000 0.966 177 K CB 0.802 33.098 32.500 -0.341 0.000 1.049 177 K HN 0.047 nan 8.250 nan 0.000 0.554 178 Y N 2.584 122.954 120.300 0.116 0.000 2.393 178 Y HA 0.086 4.636 4.550 0.000 0.000 0.338 178 Y C 1.049 177.081 175.900 0.219 0.000 1.029 178 Y CA -0.788 57.424 58.100 0.187 0.000 1.239 178 Y CB 0.375 38.948 38.460 0.189 0.000 1.170 178 Y HN -0.071 nan 8.280 nan 0.000 0.515 179 L N 5.377 126.565 121.223 -0.058 0.000 2.131 179 L HA 0.039 4.379 4.340 0.000 0.000 0.210 179 L C 1.319 177.997 176.870 -0.319 0.000 1.092 179 L CA 1.043 55.811 54.840 -0.121 0.000 0.759 179 L CB -0.985 41.024 42.059 -0.082 0.000 0.903 179 L HN 1.020 nan 8.230 nan 0.000 0.435 180 G N -1.006 107.183 108.800 -1.017 0.000 2.712 180 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 180 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 180 G C -2.077 172.516 174.900 -0.512 0.000 1.321 180 G CA -0.364 44.178 45.100 -0.929 0.000 0.813 180 G HN -0.016 nan 8.290 nan 0.000 0.599 181 P HA -0.156 nan 4.420 nan 0.000 0.215 181 P C 2.064 179.291 177.300 -0.121 0.000 1.153 181 P CA 2.862 65.862 63.100 -0.166 0.000 0.853 181 P CB -0.116 31.513 31.700 -0.119 0.000 0.788 182 A N -0.036 122.719 122.820 -0.108 0.000 1.877 182 A HA -0.127 4.193 4.320 0.000 0.000 0.216 182 A C 2.562 180.103 177.584 -0.071 0.000 1.186 182 A CA 2.134 54.145 52.037 -0.043 0.000 0.620 182 A CB -1.658 17.402 19.000 0.100 0.000 0.822 182 A HN 0.080 nan 8.150 nan 0.000 0.443 183 V N 0.048 119.883 119.914 -0.132 0.000 2.307 183 V HA -0.233 3.887 4.120 0.000 0.000 0.245 183 V C 2.578 178.670 176.094 -0.002 0.000 1.045 183 V CA 1.897 64.162 62.300 -0.057 0.000 1.024 183 V CB -0.758 30.997 31.823 -0.114 0.000 0.651 183 V HN 0.559 nan 8.190 nan 0.000 0.449 184 L N -0.989 120.200 121.223 -0.056 0.000 2.083 184 L HA -0.251 4.089 4.340 0.000 0.000 0.209 184 L C 2.499 179.390 176.870 0.034 0.000 1.083 184 L CA 2.044 56.871 54.840 -0.021 0.000 0.752 184 L CB -0.475 41.548 42.059 -0.060 0.000 0.899 184 L HN 0.363 nan 8.230 nan 0.000 0.433 185 M N -0.961 118.652 119.600 0.022 0.000 2.159 185 M HA -0.221 4.260 4.480 0.000 0.000 0.263 185 M C 2.354 178.730 176.300 0.126 0.000 1.063 185 M CA 1.567 56.910 55.300 0.072 0.000 1.110 185 M CB 0.004 32.621 32.600 0.029 0.000 1.374 185 M HN 0.182 nan 8.290 nan 0.000 0.411 186 Q N 0.102 119.976 119.800 0.124 0.000 2.167 186 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 186 Q C 2.156 178.297 176.000 0.236 0.000 0.970 186 Q CA 1.731 57.650 55.803 0.194 0.000 0.855 186 Q CB -0.657 28.293 28.738 0.354 0.000 0.911 186 Q HN 0.692 nan 8.270 nan 0.000 0.438 187 A N -0.031 122.904 122.820 0.192 0.000 1.902 187 A HA -0.221 4.100 4.320 0.000 0.000 0.217 187 A C 1.980 179.674 177.584 0.183 0.000 1.181 187 A CA 1.459 53.601 52.037 0.176 0.000 0.623 187 A CB -0.849 18.207 19.000 0.094 0.000 0.818 187 A HN 0.416 nan 8.150 nan 0.000 0.443 188 Y N 0.511 120.824 120.300 0.022 0.000 2.224 188 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 188 Y C 2.473 178.353 175.900 -0.033 0.000 1.146 188 Y CA 1.892 59.988 58.100 -0.008 0.000 1.182 188 Y CB -0.288 38.160 38.460 -0.022 0.000 0.983 188 Y HN 0.291 nan 8.280 nan 0.000 0.524 189 R N -0.370 120.070 120.500 -0.099 0.000 2.127 189 R HA -0.223 4.117 4.340 0.000 0.000 0.238 189 R C 1.590 177.592 176.300 -0.497 0.000 1.134 189 R CA 2.117 58.019 56.100 -0.330 0.000 0.975 189 R CB -1.027 29.095 30.300 -0.296 0.000 0.865 189 R HN 0.543 nan 8.270 nan 0.000 0.447 190 W N -0.149 121.104 121.300 -0.078 0.000 2.640 190 W HA 0.161 4.821 4.660 0.000 0.000 0.268 190 W C 2.304 178.760 176.519 -0.105 0.000 1.263 190 W CA 0.028 57.324 57.345 -0.082 0.000 1.344 190 W CB -0.112 29.293 29.460 -0.091 0.000 1.093 190 W HN -0.029 nan 8.180 nan 0.000 0.603 191 M N 0.272 119.882 119.600 0.018 0.000 2.117 191 M HA -0.143 4.337 4.480 0.000 0.000 0.262 191 M C 1.812 178.031 176.300 -0.136 0.000 1.065 191 M CA 1.709 56.985 55.300 -0.040 0.000 1.114 191 M CB -0.525 32.055 32.600 -0.032 0.000 1.361 191 M HN 0.048 nan 8.290 nan 0.000 0.408 192 I N -2.875 117.510 120.570 -0.309 0.000 3.861 192 I HA 0.174 4.344 4.170 0.000 0.000 0.329 192 I C 0.161 176.158 176.117 -0.200 0.000 1.321 192 I CA -0.389 60.740 61.300 -0.285 0.000 1.126 192 I CB -0.369 37.365 38.000 -0.443 0.000 1.018 192 I HN -0.064 nan 8.210 nan 0.000 0.407 193 D N 2.498 122.799 120.400 -0.165 0.000 2.371 193 D HA 0.000 4.641 4.640 0.000 0.000 0.256 193 D C 1.488 177.759 176.300 -0.050 0.000 1.193 193 D CA 0.486 54.410 54.000 -0.128 0.000 0.881 193 D CB 1.644 42.371 40.800 -0.122 0.000 1.143 193 D HN 0.382 nan 8.370 nan 0.000 0.473 194 S N 4.162 119.831 115.700 -0.052 0.000 2.440 194 S HA -0.174 4.296 4.470 0.000 0.000 0.238 194 S C 1.566 176.157 174.600 -0.015 0.000 1.010 194 S CA 0.698 58.879 58.200 -0.031 0.000 0.972 194 S CB -0.022 63.159 63.200 -0.032 0.000 0.774 194 S HN 0.540 nan 8.310 nan 0.000 0.501 195 R N 1.135 121.639 120.500 0.006 0.000 2.275 195 R HA 0.223 4.564 4.340 0.000 0.000 0.199 195 R C 0.415 176.731 176.300 0.027 0.000 0.989 195 R CA 0.540 56.640 56.100 0.000 0.000 1.016 195 R CB -0.070 30.270 30.300 0.066 0.000 0.918 195 R HN 0.533 nan 8.270 nan 0.000 0.473 196 D N 0.570 121.025 120.400 0.091 0.000 2.225 196 D HA 0.001 4.641 4.640 0.000 0.000 0.248 196 D C -0.416 175.954 176.300 0.117 0.000 1.096 196 D CA -0.082 54.007 54.000 0.149 0.000 0.863 196 D CB 1.180 42.124 40.800 0.241 0.000 1.156 196 D HN -0.008 nan 8.370 nan 0.000 0.450 197 D N 2.987 123.497 120.400 0.183 0.000 2.368 197 D HA -0.015 4.625 4.640 0.000 0.000 0.218 197 D C -0.013 176.297 176.300 0.018 0.000 1.112 197 D CA 0.082 54.139 54.000 0.096 0.000 0.834 197 D CB 0.266 41.097 40.800 0.050 0.000 0.953 197 D HN 0.462 nan 8.370 nan 0.000 0.505 198 Y N 0.616 120.905 120.300 -0.019 0.000 2.751 198 Y HA 0.130 4.680 4.550 0.000 0.000 0.289 198 Y C 1.888 177.763 175.900 -0.042 0.000 1.110 198 Y CA -0.299 57.782 58.100 -0.031 0.000 1.251 198 Y CB 0.059 38.491 38.460 -0.047 0.000 1.178 198 Y HN -0.174 nan 8.280 nan 0.000 0.540 199 T N -0.961 113.608 114.554 0.026 0.000 2.635 199 T HA -0.278 4.072 4.350 0.000 0.000 0.267 199 T C 1.842 176.484 174.700 -0.098 0.000 1.040 199 T CA 1.938 64.024 62.100 -0.022 0.000 1.156 199 T CB 0.008 68.855 68.868 -0.036 0.000 0.863 199 T HN 0.504 nan 8.240 nan 0.000 0.430 200 E N 0.726 120.859 120.200 -0.113 0.000 2.085 200 E HA -0.215 4.135 4.350 0.000 0.000 0.194 200 E C 2.117 178.636 176.600 -0.135 0.000 0.994 200 E CA 1.277 57.576 56.400 -0.169 0.000 0.801 200 E CB 0.005 29.687 29.700 -0.029 0.000 0.743 200 E HN 0.501 nan 8.360 nan 0.000 0.453 201 E N 0.142 120.315 120.200 -0.045 0.000 2.106 201 E HA -0.131 4.219 4.350 0.000 0.000 0.192 201 E C 2.116 178.716 176.600 0.001 0.000 0.984 201 E CA 0.955 57.366 56.400 0.018 0.000 0.806 201 E CB -0.035 29.732 29.700 0.113 0.000 0.750 201 E HN 0.189 nan 8.360 nan 0.000 0.458 202 R N 0.094 120.588 120.500 -0.010 0.000 2.096 202 R HA -0.063 4.277 4.340 0.000 0.000 0.235 202 R C 2.310 178.573 176.300 -0.062 0.000 1.127 202 R CA 0.997 57.083 56.100 -0.023 0.000 0.968 202 R CB -0.381 29.919 30.300 0.001 0.000 0.861 202 R HN 0.188 nan 8.270 nan 0.000 0.440 203 L N 0.105 121.232 121.223 -0.160 0.000 2.056 203 L HA -0.096 4.245 4.340 0.000 0.000 0.207 203 L C 2.669 179.472 176.870 -0.112 0.000 1.078 203 L CA 1.091 55.785 54.840 -0.243 0.000 0.749 203 L CB -0.528 41.124 42.059 -0.678 0.000 0.901 203 L HN 0.216 nan 8.230 nan 0.000 0.433 204 A N -0.483 122.299 122.820 -0.062 0.000 1.978 204 A HA -0.298 4.022 4.320 0.000 0.000 0.220 204 A C 2.259 179.894 177.584 0.086 0.000 1.170 204 A CA 1.862 53.959 52.037 0.100 0.000 0.636 204 A CB -0.607 18.460 19.000 0.112 0.000 0.810 204 A HN 0.536 nan 8.150 nan 0.000 0.448 205 Q N -0.373 119.453 119.800 0.043 0.000 2.291 205 Q HA -0.056 4.285 4.340 0.000 0.000 0.206 205 Q C 1.163 177.201 176.000 0.064 0.000 0.976 205 Q CA 1.092 56.923 55.803 0.046 0.000 0.875 205 Q CB -0.200 28.548 28.738 0.016 0.000 0.927 205 Q HN 0.701 nan 8.270 nan 0.000 0.450 206 L N 0.855 122.115 121.223 0.062 0.000 2.629 206 L HA 0.133 4.474 4.340 0.000 0.000 0.230 206 L C 0.401 177.361 176.870 0.151 0.000 1.151 206 L CA -0.216 54.665 54.840 0.068 0.000 0.924 206 L CB 0.221 42.273 42.059 -0.011 0.000 1.137 206 L HN 0.041 nan 8.230 nan 0.000 0.457 207 Q N 2.558 122.465 119.800 0.177 0.000 3.026 207 Q HA 0.131 4.471 4.340 0.000 0.000 0.258 207 Q C -0.844 175.273 176.000 0.195 0.000 1.388 207 Q CA 0.275 56.212 55.803 0.222 0.000 1.000 207 Q CB 0.030 28.884 28.738 0.194 0.000 1.634 207 Q HN 0.547 nan 8.270 nan 0.000 0.571 208 D N -2.070 118.474 120.400 0.239 0.000 2.639 208 D HA 0.269 4.909 4.640 0.000 0.000 0.271 208 D C -2.439 173.998 176.300 0.228 0.000 1.254 208 D CA -1.406 52.719 54.000 0.207 0.000 0.810 208 D CB 0.836 41.765 40.800 0.215 0.000 1.351 208 D HN -0.202 nan 8.370 nan 0.000 0.427 209 P HA 0.133 nan 4.420 nan 0.000 0.226 209 P C 0.175 177.344 177.300 -0.217 0.000 1.153 209 P CA 0.765 63.795 63.100 -0.116 0.000 0.777 209 P CB 0.040 31.511 31.700 -0.382 0.000 0.794 210 F N -1.359 118.694 119.950 0.172 0.000 2.537 210 F HA 0.089 4.616 4.527 0.000 0.000 0.277 210 F C 2.435 178.365 175.800 0.216 0.000 1.013 210 F CA 0.387 58.485 58.000 0.162 0.000 1.332 210 F CB -1.073 38.013 39.000 0.144 0.000 1.108 210 F HN -0.314 nan 8.300 nan 0.000 0.679 211 S N 1.044 116.974 115.700 0.383 0.000 2.393 211 S HA -0.270 4.200 4.470 0.000 0.000 0.235 211 S C 1.818 176.575 174.600 0.260 0.000 1.061 211 S CA 2.410 60.771 58.200 0.268 0.000 1.129 211 S CB -0.646 62.650 63.200 0.159 0.000 1.011 211 S HN 0.359 nan 8.310 nan 0.000 0.436 212 L N -1.274 120.014 121.223 0.107 0.000 2.547 212 L HA 0.377 4.718 4.340 0.000 0.000 0.218 212 L C 1.253 178.041 176.870 -0.137 0.000 1.048 212 L CA 0.866 55.672 54.840 -0.056 0.000 0.859 212 L CB -0.374 41.455 42.059 -0.384 0.000 1.128 212 L HN 0.167 nan 8.230 nan 0.000 0.483 213 Y N 0.054 120.382 120.300 0.045 0.000 2.553 213 Y HA 0.129 4.679 4.550 0.000 0.000 0.303 213 Y C 1.850 177.604 175.900 -0.244 0.000 1.194 213 Y CA 0.141 58.197 58.100 -0.072 0.000 1.305 213 Y CB -0.395 38.032 38.460 -0.053 0.000 1.045 213 Y HN 0.097 nan 8.280 nan 0.000 0.514 214 R N -0.645 119.666 120.500 -0.316 0.000 2.275 214 R HA 0.014 4.354 4.340 0.000 0.000 0.199 214 R C 0.453 176.072 176.300 -1.136 0.000 0.989 214 R CA -0.078 55.616 56.100 -0.676 0.000 1.016 214 R CB -0.938 28.938 30.300 -0.707 0.000 0.918 214 R HN 0.243 nan 8.270 nan 0.000 0.473 215 C N 2.798 121.618 119.300 -0.800 0.000 2.651 215 C HA 0.067 4.527 4.460 0.000 0.000 0.410 215 C C 0.801 175.478 174.990 -0.522 0.000 1.372 215 C CA -0.294 58.419 59.018 -0.509 0.000 1.707 215 C CB -0.606 27.068 27.740 -0.109 0.000 2.501 215 C HN 0.425 nan 8.230 nan 0.000 0.598 216 H N 3.554 122.575 119.070 -0.081 0.000 2.467 216 H HA 0.171 4.727 4.556 0.000 0.000 0.275 216 H C 1.145 176.452 175.328 -0.035 0.000 1.131 216 H CA 0.535 56.555 56.048 -0.046 0.000 0.989 216 H CB -0.344 29.390 29.762 -0.047 0.000 1.696 216 H HN 0.922 nan 8.280 nan 0.000 0.574 217 T N 0.678 115.243 114.554 0.018 0.000 3.996 217 T HA -0.192 4.159 4.350 0.000 0.000 0.348 217 T C 1.619 176.319 174.700 -0.001 0.000 0.757 217 T CA 0.712 62.815 62.100 0.005 0.000 1.898 217 T CB -1.937 66.941 68.868 0.017 0.000 1.861 217 T HN 0.463 nan 8.240 nan 0.000 0.821 218 I N -0.262 120.300 120.570 -0.013 0.000 2.361 218 I HA -0.130 4.040 4.170 0.000 0.000 0.251 218 I C 1.678 177.768 176.117 -0.044 0.000 1.133 218 I CA 1.107 62.388 61.300 -0.030 0.000 1.413 218 I CB -0.169 37.791 38.000 -0.065 0.000 1.073 218 I HN 0.429 nan 8.210 nan 0.000 0.424 219 M N -0.414 119.157 119.600 -0.049 0.000 2.872 219 M HA -0.256 4.224 4.480 0.000 0.000 0.200 219 M C 0.697 176.963 176.300 -0.057 0.000 0.582 219 M CA 0.463 55.735 55.300 -0.048 0.000 0.706 219 M CB -2.460 30.120 32.600 -0.033 0.000 2.560 219 M HN 0.304 nan 8.290 nan 0.000 0.476 220 N N 0.284 118.935 118.700 -0.081 0.000 2.216 220 N HA -0.019 4.721 4.740 0.000 0.000 0.183 220 N C 1.673 177.136 175.510 -0.077 0.000 1.017 220 N CA 1.804 54.802 53.050 -0.087 0.000 0.861 220 N CB -0.231 38.171 38.487 -0.142 0.000 0.986 220 N HN 0.828 nan 8.380 nan 0.000 0.428 221 C N -1.160 118.089 119.300 -0.085 0.000 2.413 221 C HA -0.061 4.399 4.460 0.000 0.000 0.277 221 C C 2.512 177.467 174.990 -0.059 0.000 1.228 221 C CA 0.948 59.919 59.018 -0.077 0.000 1.731 221 C CB -1.375 26.318 27.740 -0.079 0.000 2.042 221 C HN 0.277 nan 8.230 nan 0.000 0.468 222 T N 0.512 115.035 114.554 -0.051 0.000 2.867 222 T HA -0.145 4.205 4.350 0.000 0.000 0.268 222 T C 2.123 176.802 174.700 -0.035 0.000 1.057 222 T CA 1.738 63.813 62.100 -0.042 0.000 1.136 222 T CB -0.487 68.358 68.868 -0.038 0.000 0.874 222 T HN 0.704 nan 8.240 nan 0.000 0.466 223 R N 0.334 120.813 120.500 -0.035 0.000 2.115 223 R HA -0.045 4.295 4.340 0.000 0.000 0.230 223 R C 2.274 178.559 176.300 -0.025 0.000 1.111 223 R CA 1.498 57.582 56.100 -0.027 0.000 0.976 223 R CB -0.305 29.979 30.300 -0.025 0.000 0.870 223 R HN 0.192 nan 8.270 nan 0.000 0.445 224 T N -0.595 113.941 114.554 -0.031 0.000 3.065 224 T HA 0.065 4.415 4.350 0.000 0.000 0.252 224 T C 0.316 174.999 174.700 -0.030 0.000 1.099 224 T CA -0.008 62.076 62.100 -0.026 0.000 1.063 224 T CB -0.359 68.493 68.868 -0.026 0.000 0.948 224 T HN 0.365 nan 8.240 nan 0.000 0.506 225 C N 5.090 124.369 119.300 -0.035 0.000 2.601 225 C HA 0.210 4.670 4.460 0.000 0.000 0.405 225 C C -0.282 174.689 174.990 -0.032 0.000 1.441 225 C CA -1.604 57.392 59.018 -0.037 0.000 1.555 225 C CB 0.601 28.317 27.740 -0.040 0.000 2.450 225 C HN 0.404 nan 8.230 nan 0.000 0.614 226 P HA -0.050 nan 4.420 nan 0.000 0.233 226 P C 0.715 177.997 177.300 -0.030 0.000 1.167 226 P CA 1.252 64.336 63.100 -0.026 0.000 0.770 226 P CB 0.048 31.733 31.700 -0.025 0.000 0.837 227 K N -0.671 119.706 120.400 -0.038 0.000 2.374 227 K HA 0.208 4.528 4.320 0.000 0.000 0.196 227 K C 1.275 177.847 176.600 -0.046 0.000 1.023 227 K CA 0.449 56.708 56.287 -0.047 0.000 1.103 227 K CB -0.410 32.052 32.500 -0.063 0.000 0.848 227 K HN 0.204 nan 8.250 nan 0.000 0.528 228 G N 1.804 110.582 108.800 -0.037 0.000 2.179 228 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 228 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 228 G C 0.022 174.900 174.900 -0.035 0.000 1.010 228 G CA 0.034 45.114 45.100 -0.032 0.000 0.736 228 G HN 0.095 nan 8.290 nan 0.000 0.513 229 L N -0.136 121.062 121.223 -0.042 0.000 2.488 229 L HA 0.629 4.970 4.340 0.000 0.000 0.249 229 L C 0.691 177.541 176.870 -0.034 0.000 1.151 229 L CA -1.019 53.797 54.840 -0.041 0.000 0.806 229 L CB 0.916 42.945 42.059 -0.051 0.000 1.261 229 L HN 0.192 nan 8.230 nan 0.000 0.484 230 N N 1.069 119.751 118.700 -0.030 0.000 2.790 230 N HA 0.258 4.998 4.740 0.000 0.000 0.256 230 N C -2.174 173.312 175.510 -0.041 0.000 1.409 230 N CA -1.365 51.666 53.050 -0.033 0.000 0.799 230 N CB 1.425 39.895 38.487 -0.028 0.000 1.170 230 N HN 0.221 nan 8.380 nan 0.000 0.507 231 P HA 0.004 nan 4.420 nan 0.000 0.223 231 P C 1.321 178.579 177.300 -0.070 0.000 1.151 231 P CA 0.658 63.725 63.100 -0.054 0.000 0.787 231 P CB 0.312 31.980 31.700 -0.052 0.000 0.788 232 G N 1.066 109.830 108.800 -0.061 0.000 2.418 232 G HA2 -0.260 3.701 3.960 0.000 0.000 0.217 232 G HA3 -0.260 3.701 3.960 0.000 0.000 0.217 232 G C 1.745 176.596 174.900 -0.081 0.000 1.158 232 G CA 0.831 45.894 45.100 -0.061 0.000 0.771 232 G HN 0.289 nan 8.290 nan 0.000 0.545 233 K N 0.537 120.889 120.400 -0.081 0.000 2.057 233 K HA 0.047 4.367 4.320 0.000 0.000 0.207 233 K C 2.783 179.272 176.600 -0.186 0.000 1.049 233 K CA 1.203 57.431 56.287 -0.099 0.000 0.931 233 K CB -0.295 32.166 32.500 -0.066 0.000 0.714 233 K HN 0.208 nan 8.250 nan 0.000 0.440 234 A N 1.227 123.922 122.820 -0.210 0.000 1.933 234 A HA -0.128 4.192 4.320 0.000 0.000 0.218 234 A C 2.046 179.359 177.584 -0.451 0.000 1.175 234 A CA 1.365 53.150 52.037 -0.420 0.000 0.628 234 A CB -0.503 18.380 19.000 -0.194 0.000 0.814 234 A HN 0.347 nan 8.150 nan 0.000 0.444 235 I N -0.392 120.039 120.570 -0.232 0.000 2.315 235 I HA -0.246 3.925 4.170 0.000 0.000 0.248 235 I C 2.904 178.919 176.117 -0.170 0.000 1.117 235 I CA 0.910 62.108 61.300 -0.171 0.000 1.404 235 I CB -0.243 37.705 38.000 -0.088 0.000 1.071 235 I HN 0.361 nan 8.210 nan 0.000 0.419 236 A N 0.269 122.996 122.820 -0.155 0.000 1.930 236 A HA -0.173 4.147 4.320 0.000 0.000 0.217 236 A C 2.197 179.701 177.584 -0.133 0.000 1.175 236 A CA 1.353 53.325 52.037 -0.107 0.000 0.627 236 A CB -0.331 18.623 19.000 -0.077 0.000 0.815 236 A HN 0.295 nan 8.150 nan 0.000 0.443 237 E N 0.002 120.048 120.200 -0.256 0.000 2.150 237 E HA -0.106 4.244 4.350 0.000 0.000 0.193 237 E C 1.907 178.400 176.600 -0.179 0.000 0.985 237 E CA 0.833 57.078 56.400 -0.258 0.000 0.814 237 E CB -0.350 29.053 29.700 -0.495 0.000 0.752 237 E HN 0.748 nan 8.360 nan 0.000 0.466 238 I N 0.840 121.266 120.570 -0.239 0.000 2.252 238 I HA -0.260 3.911 4.170 0.000 0.000 0.245 238 I C 2.266 178.371 176.117 -0.020 0.000 1.102 238 I CA 1.061 62.317 61.300 -0.073 0.000 1.385 238 I CB -0.149 37.802 38.000 -0.083 0.000 1.064 238 I HN 0.005 nan 8.210 nan 0.000 0.414 239 K N 0.971 121.348 120.400 -0.038 0.000 2.063 239 K HA -0.212 4.108 4.320 0.000 0.000 0.208 239 K C 2.108 178.763 176.600 0.091 0.000 1.048 239 K CA 1.500 57.816 56.287 0.048 0.000 0.928 239 K CB -0.122 32.417 32.500 0.064 0.000 0.713 239 K HN 0.248 nan 8.250 nan 0.000 0.442 240 K N 0.291 120.722 120.400 0.052 0.000 2.097 240 K HA -0.070 4.250 4.320 0.000 0.000 0.206 240 K C 2.118 178.779 176.600 0.103 0.000 1.049 240 K CA 1.449 57.777 56.287 0.068 0.000 0.933 240 K CB -0.047 32.478 32.500 0.043 0.000 0.717 240 K HN 0.131 nan 8.250 nan 0.000 0.442 241 M N -0.048 119.617 119.600 0.108 0.000 2.175 241 M HA -0.091 4.390 4.480 0.000 0.000 0.264 241 M C 2.102 178.547 176.300 0.241 0.000 1.063 241 M CA 1.141 56.527 55.300 0.143 0.000 1.119 241 M CB -0.055 32.611 32.600 0.111 0.000 1.377 241 M HN 0.117 nan 8.290 nan 0.000 0.415 242 M N -0.261 119.476 119.600 0.227 0.000 2.213 242 M HA -0.089 4.391 4.480 0.000 0.000 0.263 242 M C 2.310 178.815 176.300 0.341 0.000 1.062 242 M CA 1.452 56.974 55.300 0.370 0.000 1.105 242 M CB -1.103 31.676 32.600 0.299 0.000 1.385 242 M HN 0.320 nan 8.290 nan 0.000 0.417 243 A N -0.188 122.761 122.820 0.216 0.000 2.067 243 A HA -0.031 4.290 4.320 0.000 0.000 0.217 243 A C 1.996 179.633 177.584 0.087 0.000 1.156 243 A CA 1.717 53.831 52.037 0.127 0.000 0.683 243 A CB -0.600 18.460 19.000 0.099 0.000 0.808 243 A HN 0.574 nan 8.150 nan 0.000 0.455 244 T N -3.725 110.909 114.554 0.132 0.000 3.040 244 T HA 0.285 4.636 4.350 0.000 0.000 0.266 244 T C 0.444 175.217 174.700 0.120 0.000 1.005 244 T CA -0.088 62.068 62.100 0.094 0.000 0.906 244 T CB -0.665 68.255 68.868 0.087 0.000 1.082 244 T HN 0.479 nan 8.240 nan 0.000 0.531 245 Y N 2.066 122.388 120.300 0.037 0.000 2.299 245 Y HA 0.708 5.258 4.550 0.000 0.000 0.335 245 Y C 0.068 175.982 175.900 0.023 0.000 1.287 245 Y CA -1.309 56.809 58.100 0.030 0.000 1.424 245 Y CB 0.814 39.295 38.460 0.035 0.000 1.326 245 Y HN -0.132 nan 8.280 nan 0.000 0.567 246 K N 0.000 120.452 120.400 0.087 0.000 2.780 246 K HA 0.000 4.320 4.320 0.000 0.000 0.191 246 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 246 K CB 0.000 32.505 32.500 0.009 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543