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 2a96_1_A DATA FIRST_RESID 24 DATA SEQUENCE QPFHSPEESV NSQFYLPPPP GNDDPAFRYD KEAYFKGYAI KGSPRWKQAA DATA SEQUENCE EDADISVENI ARIFSPVVGA KISPKDTPET WNMLQNLLKV GGYYATASAK DATA SEQUENCE KYYMRTRPFV LFNHSTcRPE DENTLRKDGS YPSGHTAYST LLALVLSQAR DATA SEQUENCE PERAQELARR GWEFGQSRVI cGAHWQSDVD AGRYVGAVEF ARLQTIPAFQ DATA SEQUENCE KSLAKVREEL NDKNNLL 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 175.878 176.000 -0.203 0.000 1.003 24 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 24 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 25 P HA 0.134 nan 4.420 nan 0.000 0.268 25 P C 0.100 177.280 177.300 -0.199 0.000 1.208 25 P CA -0.107 62.836 63.100 -0.261 0.000 0.777 25 P CB 0.358 32.006 31.700 -0.087 0.000 0.875 26 F N 0.047 119.954 119.950 -0.072 0.000 2.216 26 F HA -0.066 4.462 4.527 0.001 0.000 0.300 26 F C 1.470 177.313 175.800 0.073 0.000 1.085 26 F CA 1.486 59.492 58.000 0.010 0.000 1.326 26 F CB -0.837 38.192 39.000 0.048 0.000 1.027 26 F HN 0.474 nan 8.300 nan 0.000 0.497 27 H N -4.388 114.848 119.070 0.276 0.000 2.990 27 H HA 0.548 5.104 4.556 0.001 0.000 0.336 27 H C -0.329 175.137 175.328 0.231 0.000 1.306 27 H CA -1.528 54.641 56.048 0.202 0.000 1.118 27 H CB 0.460 30.319 29.762 0.162 0.000 1.856 27 H HN -0.163 nan 8.280 nan 0.000 0.538 28 S N -0.194 115.695 115.700 0.314 0.000 2.645 28 S HA 0.278 4.748 4.470 0.001 0.000 0.266 28 S C -1.767 172.834 174.600 0.001 0.000 1.258 28 S CA -0.994 57.273 58.200 0.112 0.000 0.990 28 S CB 1.263 64.478 63.200 0.025 0.000 0.967 28 S HN 0.595 nan 8.310 nan 0.000 0.556 29 P HA -0.078 nan 4.420 nan 0.000 0.216 29 P C 0.734 177.944 177.300 -0.151 0.000 1.150 29 P CA 1.271 64.013 63.100 -0.597 0.000 0.837 29 P CB -0.076 31.250 31.700 -0.623 0.000 0.786 30 E N -0.561 119.579 120.200 -0.099 0.000 2.418 30 E HA -0.106 4.244 4.350 0.001 0.000 0.197 30 E C 1.328 177.909 176.600 -0.032 0.000 1.026 30 E CA 0.683 57.052 56.400 -0.051 0.000 0.862 30 E CB -0.677 28.994 29.700 -0.047 0.000 0.799 30 E HN 0.445 nan 8.360 nan 0.000 0.518 31 E N 0.525 120.724 120.200 -0.001 0.000 2.479 31 E HA 0.051 4.402 4.350 0.001 0.000 0.193 31 E C -0.089 176.349 176.600 -0.270 0.000 1.049 31 E CA -0.044 56.304 56.400 -0.087 0.000 0.870 31 E CB 0.316 29.999 29.700 -0.027 0.000 0.944 31 E HN 0.157 nan 8.360 nan 0.000 0.492 32 S N -0.138 115.490 115.700 -0.119 0.000 2.646 32 S HA 0.331 4.802 4.470 0.001 0.000 0.276 32 S C 0.331 174.916 174.600 -0.025 0.000 1.222 32 S CA -0.983 57.162 58.200 -0.091 0.000 1.014 32 S CB 1.916 65.228 63.200 0.187 0.000 0.991 32 S HN -0.117 nan 8.310 nan 0.000 0.533 33 V N 2.841 122.765 119.914 0.015 0.000 2.521 33 V HA 0.102 4.222 4.120 0.001 0.000 0.286 33 V C 0.838 177.046 176.094 0.190 0.000 1.034 33 V CA -0.573 61.780 62.300 0.089 0.000 1.045 33 V CB -0.308 31.578 31.823 0.105 0.000 0.974 33 V HN 0.950 nan 8.190 nan 0.000 0.480 34 N N 4.130 122.898 118.700 0.114 0.000 2.418 34 N HA -0.063 4.677 4.740 0.001 0.000 0.277 34 N C 1.439 176.946 175.510 -0.006 0.000 1.317 34 N CA 0.835 53.923 53.050 0.064 0.000 0.922 34 N CB 0.843 39.342 38.487 0.021 0.000 1.194 34 N HN 0.816 nan 8.380 nan 0.000 0.485 35 S N 2.619 118.229 115.700 -0.149 0.000 2.423 35 S HA -0.165 4.306 4.470 0.001 0.000 0.231 35 S C 1.443 175.771 174.600 -0.454 0.000 1.014 35 S CA 0.459 58.300 58.200 -0.598 0.000 0.965 35 S CB -0.190 62.857 63.200 -0.256 0.000 0.785 35 S HN 0.660 nan 8.310 nan 0.000 0.495 36 Q N 0.092 119.784 119.800 -0.180 0.000 2.364 36 Q HA -0.020 4.320 4.340 0.001 0.000 0.207 36 Q C 1.508 177.445 176.000 -0.105 0.000 0.970 36 Q CA 0.887 56.608 55.803 -0.136 0.000 0.888 36 Q CB -0.279 28.313 28.738 -0.244 0.000 0.951 36 Q HN 0.703 nan 8.270 nan 0.000 0.469 37 F N 0.380 120.213 119.950 -0.195 0.000 2.262 37 F HA -0.123 4.405 4.527 0.001 0.000 0.292 37 F C 1.687 177.497 175.800 0.015 0.000 1.081 37 F CA 1.018 58.971 58.000 -0.079 0.000 1.355 37 F CB -0.241 38.750 39.000 -0.016 0.000 1.069 37 F HN 0.151 nan 8.300 nan 0.000 0.506 38 Y N -0.394 120.085 120.300 0.298 0.000 2.497 38 Y HA 0.397 4.947 4.550 0.001 0.000 0.265 38 Y C 0.058 176.050 175.900 0.153 0.000 1.111 38 Y CA -0.720 57.514 58.100 0.224 0.000 1.288 38 Y CB -1.006 37.662 38.460 0.346 0.000 1.082 38 Y HN -0.146 nan 8.280 nan 0.000 0.536 39 L N 4.148 125.349 121.223 -0.036 0.000 2.375 39 L HA 0.365 4.705 4.340 0.001 0.000 0.271 39 L C -1.950 174.995 176.870 0.125 0.000 1.107 39 L CA -2.107 52.796 54.840 0.104 0.000 0.806 39 L CB 1.019 43.100 42.059 0.036 0.000 1.146 39 L HN 0.031 nan 8.230 nan 0.000 0.447 40 P HA 0.291 nan 4.420 nan 0.000 0.278 40 P C -2.692 174.626 177.300 0.031 0.000 1.258 40 P CA -1.574 61.563 63.100 0.062 0.000 0.811 40 P CB 0.117 31.831 31.700 0.025 0.000 1.063 41 P HA 0.214 nan 4.420 nan 0.000 0.271 41 P C -2.493 174.387 177.300 -0.700 0.000 1.233 41 P CA -1.212 61.613 63.100 -0.459 0.000 0.789 41 P CB -1.247 30.307 31.700 -0.244 0.000 0.951 42 P HA 0.217 nan 4.420 nan 0.000 0.269 42 P C -2.262 174.684 177.300 -0.590 0.000 1.209 42 P CA -0.865 61.550 63.100 -1.142 0.000 0.776 42 P CB -1.206 29.792 31.700 -1.170 0.000 0.876 43 P HA 0.114 nan 4.420 nan 0.000 0.264 43 P C 0.369 177.447 177.300 -0.370 0.000 1.193 43 P CA 0.452 63.410 63.100 -0.237 0.000 0.763 43 P CB 0.349 32.017 31.700 -0.053 0.000 0.810 44 G N 1.776 110.383 108.800 -0.322 0.000 2.528 44 G HA2 -0.005 3.956 3.960 0.001 0.000 0.289 44 G HA3 -0.005 3.956 3.960 0.001 0.000 0.289 44 G C 1.031 175.615 174.900 -0.527 0.000 1.192 44 G CA -0.496 44.346 45.100 -0.430 0.000 0.921 44 G HN 0.495 nan 8.290 nan 0.000 0.512 45 N N -0.482 117.851 118.700 -0.610 0.000 2.182 45 N HA -0.181 4.559 4.740 0.001 0.000 0.192 45 N C 0.815 176.286 175.510 -0.065 0.000 1.007 45 N CA 1.764 54.520 53.050 -0.489 0.000 0.873 45 N CB 0.160 38.467 38.487 -0.301 0.000 0.998 45 N HN 0.511 nan 8.380 nan 0.000 0.436 46 D N 0.048 120.414 120.400 -0.057 0.000 2.431 46 D HA 0.093 4.733 4.640 0.001 0.000 0.213 46 D C -0.809 175.517 176.300 0.044 0.000 1.130 46 D CA -0.262 53.755 54.000 0.028 0.000 0.834 46 D CB 0.059 40.859 40.800 0.000 0.000 0.985 46 D HN 0.097 nan 8.370 nan 0.000 0.504 47 D N 0.359 120.780 120.400 0.035 0.000 2.382 47 D HA 0.056 4.696 4.640 0.001 0.000 0.245 47 D C -1.442 174.917 176.300 0.099 0.000 1.120 47 D CA -1.464 52.562 54.000 0.043 0.000 0.890 47 D CB 1.418 42.220 40.800 0.004 0.000 1.201 47 D HN 0.013 nan 8.370 nan 0.000 0.433 48 P HA -0.191 nan 4.420 nan 0.000 0.216 48 P C 1.060 178.442 177.300 0.136 0.000 1.153 48 P CA 1.699 64.853 63.100 0.089 0.000 0.858 48 P CB 0.227 31.960 31.700 0.055 0.000 0.789 49 A N -1.581 121.320 122.820 0.135 0.000 1.933 49 A HA -0.209 4.111 4.320 0.001 0.000 0.218 49 A C 2.082 179.779 177.584 0.190 0.000 1.175 49 A CA 1.384 53.535 52.037 0.189 0.000 0.628 49 A CB -1.752 17.328 19.000 0.133 0.000 0.814 49 A HN 0.150 nan 8.150 nan 0.000 0.444 50 F N 0.584 120.525 119.950 -0.016 0.000 2.206 50 F HA -0.031 4.496 4.527 0.000 0.000 0.298 50 F C 2.338 178.138 175.800 0.001 0.000 1.090 50 F CA 1.213 59.150 58.000 -0.105 0.000 1.323 50 F CB -0.193 38.690 39.000 -0.194 0.000 1.028 50 F HN 0.117 nan 8.300 nan 0.000 0.492 51 R N -1.299 119.226 120.500 0.042 0.000 2.096 51 R HA -0.232 4.109 4.340 0.001 0.000 0.235 51 R C 2.108 178.451 176.300 0.071 0.000 1.127 51 R CA 1.718 57.836 56.100 0.029 0.000 0.968 51 R CB -1.032 29.333 30.300 0.109 0.000 0.861 51 R HN 0.387 nan 8.270 nan 0.000 0.440 52 Y N 2.309 122.607 120.300 -0.003 0.000 2.200 52 Y HA -0.165 4.385 4.550 0.001 0.000 0.290 52 Y C 1.621 177.556 175.900 0.059 0.000 1.137 52 Y CA 1.191 59.316 58.100 0.042 0.000 1.163 52 Y CB -0.322 38.174 38.460 0.059 0.000 0.988 52 Y HN -0.032 nan 8.280 nan 0.000 0.518 53 D N 0.209 120.496 120.400 -0.187 0.000 2.149 53 D HA -0.168 4.472 4.640 0.001 0.000 0.198 53 D C 2.028 178.373 176.300 0.075 0.000 0.990 53 D CA 1.494 55.419 54.000 -0.126 0.000 0.839 53 D CB -0.076 40.663 40.800 -0.101 0.000 0.948 53 D HN 0.411 nan 8.370 nan 0.000 0.460 54 K N 0.432 120.793 120.400 -0.065 0.000 2.057 54 K HA -0.087 4.234 4.320 0.001 0.000 0.206 54 K C 2.002 178.740 176.600 0.229 0.000 1.050 54 K CA 0.652 57.041 56.287 0.170 0.000 0.935 54 K CB 0.122 32.683 32.500 0.102 0.000 0.715 54 K HN 0.037 nan 8.250 nan 0.000 0.439 55 E N 0.755 121.058 120.200 0.171 0.000 2.077 55 E HA -0.162 4.189 4.350 0.001 0.000 0.193 55 E C 2.048 178.737 176.600 0.148 0.000 0.989 55 E CA 1.204 57.732 56.400 0.214 0.000 0.800 55 E CB -0.207 29.626 29.700 0.221 0.000 0.746 55 E HN 0.289 nan 8.360 nan 0.000 0.452 56 A N 0.656 123.476 122.820 -0.000 0.000 1.902 56 A HA -0.227 4.094 4.320 0.001 0.000 0.217 56 A C 2.172 179.762 177.584 0.010 0.000 1.181 56 A CA 1.620 53.626 52.037 -0.053 0.000 0.623 56 A CB -0.926 17.901 19.000 -0.287 0.000 0.818 56 A HN 0.363 nan 8.150 nan 0.000 0.443 57 Y N -0.507 119.734 120.300 -0.099 0.000 2.128 57 Y HA -0.233 4.317 4.550 0.001 0.000 0.284 57 Y C 1.862 177.624 175.900 -0.231 0.000 1.154 57 Y CA 2.001 59.968 58.100 -0.222 0.000 1.149 57 Y CB -0.514 37.711 38.460 -0.392 0.000 0.976 57 Y HN 0.267 nan 8.280 nan 0.000 0.505 58 F N 0.400 120.303 119.950 -0.077 0.000 2.407 58 F HA -0.093 4.434 4.527 0.000 0.000 0.299 58 F C 2.196 177.953 175.800 -0.071 0.000 1.097 58 F CA 1.047 58.974 58.000 -0.122 0.000 1.422 58 F CB -0.387 38.592 39.000 -0.036 0.000 1.067 58 F HN -0.048 nan 8.300 nan 0.000 0.539 59 K N -0.024 120.440 120.400 0.107 0.000 2.097 59 K HA -0.027 4.293 4.320 0.001 0.000 0.205 59 K C 2.404 179.026 176.600 0.038 0.000 1.050 59 K CA 1.183 57.517 56.287 0.079 0.000 0.938 59 K CB -1.017 31.535 32.500 0.087 0.000 0.718 59 K HN 0.365 nan 8.250 nan 0.000 0.442 60 G N -0.316 108.484 108.800 -0.001 0.000 2.403 60 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 60 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 60 G C 1.484 176.435 174.900 0.086 0.000 1.154 60 G CA 0.202 45.328 45.100 0.044 0.000 0.784 60 G HN 0.234 nan 8.290 nan 0.000 0.538 61 Y N 2.009 122.176 120.300 -0.221 0.000 2.293 61 Y HA 0.132 4.683 4.550 0.001 0.000 0.291 61 Y C 2.792 178.552 175.900 -0.235 0.000 1.137 61 Y CA 0.627 58.566 58.100 -0.269 0.000 1.202 61 Y CB -0.184 38.020 38.460 -0.427 0.000 0.990 61 Y HN 0.236 nan 8.280 nan 0.000 0.537 62 A N 0.450 123.195 122.820 -0.126 0.000 1.969 62 A HA -0.080 4.240 4.320 0.001 0.000 0.218 62 A C 1.913 179.366 177.584 -0.218 0.000 1.169 62 A CA 1.495 53.430 52.037 -0.170 0.000 0.635 62 A CB -1.270 17.701 19.000 -0.047 0.000 0.810 62 A HN 0.591 nan 8.150 nan 0.000 0.445 63 I N -2.921 117.553 120.570 -0.160 0.000 3.855 63 I HA 0.248 4.419 4.170 0.001 0.000 0.327 63 I C 0.523 176.487 176.117 -0.254 0.000 1.359 63 I CA -0.454 60.767 61.300 -0.131 0.000 1.142 63 I CB -0.349 37.650 38.000 -0.001 0.000 1.041 63 I HN 0.049 nan 8.210 nan 0.000 0.403 64 K N 2.034 122.067 120.400 -0.613 0.000 2.527 64 K HA 0.141 4.461 4.320 0.001 0.000 0.278 64 K C 1.379 177.377 176.600 -1.003 0.000 0.981 64 K CA 1.434 56.886 56.287 -1.393 0.000 1.009 64 K CB 0.217 31.805 32.500 -1.519 0.000 0.895 64 K HN 0.530 nan 8.250 nan 0.000 0.493 65 G N 1.704 109.743 108.800 -1.269 0.000 2.284 65 G HA2 -0.360 3.600 3.960 0.001 0.000 0.261 65 G HA3 -0.360 3.600 3.960 0.001 0.000 0.261 65 G C 0.181 174.991 174.900 -0.150 0.000 0.997 65 G CA 0.659 45.469 45.100 -0.484 0.000 0.621 65 G HN 0.968 nan 8.290 nan 0.000 0.534 66 S N 1.203 116.843 115.700 -0.100 0.000 2.617 66 S HA 0.577 5.047 4.470 0.001 0.000 0.259 66 S C -0.191 174.473 174.600 0.107 0.000 1.301 66 S CA -0.174 58.032 58.200 0.010 0.000 0.984 66 S CB 2.065 65.267 63.200 0.004 0.000 0.954 66 S HN 0.195 nan 8.310 nan 0.000 0.572 67 P HA -0.158 nan 4.420 nan 0.000 0.215 67 P C 1.499 178.844 177.300 0.075 0.000 1.157 67 P CA 1.200 64.338 63.100 0.064 0.000 0.868 67 P CB -0.053 31.667 31.700 0.033 0.000 0.788 68 R N -0.218 120.327 120.500 0.075 0.000 2.127 68 R HA -0.147 4.194 4.340 0.001 0.000 0.238 68 R C 2.316 178.663 176.300 0.079 0.000 1.134 68 R CA 1.425 57.561 56.100 0.061 0.000 0.975 68 R CB -1.813 28.524 30.300 0.062 0.000 0.865 68 R HN 0.350 nan 8.270 nan 0.000 0.447 69 W N 1.329 122.596 121.300 -0.055 0.000 2.388 69 W HA -0.146 4.514 4.660 0.000 0.000 0.294 69 W C 0.912 177.393 176.519 -0.065 0.000 1.212 69 W CA 1.412 58.716 57.345 -0.068 0.000 1.271 69 W CB -0.098 29.313 29.460 -0.082 0.000 1.126 69 W HN 0.132 nan 8.180 nan 0.000 0.535 70 K N 0.255 120.737 120.400 0.137 0.000 2.057 70 K HA -0.247 4.073 4.320 0.001 0.000 0.206 70 K C 2.204 178.757 176.600 -0.079 0.000 1.050 70 K CA 1.660 57.968 56.287 0.035 0.000 0.935 70 K CB -0.699 31.849 32.500 0.081 0.000 0.715 70 K HN 0.158 nan 8.250 nan 0.000 0.439 71 Q N 0.872 120.636 119.800 -0.059 0.000 2.096 71 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 71 Q C 2.063 177.961 176.000 -0.170 0.000 0.982 71 Q CA 1.699 57.450 55.803 -0.087 0.000 0.850 71 Q CB -0.148 28.556 28.738 -0.056 0.000 0.901 71 Q HN 0.349 nan 8.270 nan 0.000 0.422 72 A N 0.609 123.290 122.820 -0.231 0.000 1.978 72 A HA -0.135 4.186 4.320 0.001 0.000 0.220 72 A C 2.220 179.578 177.584 -0.377 0.000 1.170 72 A CA 1.709 53.545 52.037 -0.335 0.000 0.636 72 A CB -0.771 17.977 19.000 -0.421 0.000 0.810 72 A HN 0.561 nan 8.150 nan 0.000 0.448 73 A N -0.477 122.118 122.820 -0.375 0.000 1.968 73 A HA -0.096 4.224 4.320 0.001 0.000 0.217 73 A C 1.910 179.386 177.584 -0.180 0.000 1.169 73 A CA 1.513 53.370 52.037 -0.299 0.000 0.638 73 A CB -0.366 18.486 19.000 -0.247 0.000 0.812 73 A HN 0.629 nan 8.150 nan 0.000 0.446 74 E N -0.120 119.991 120.200 -0.148 0.000 2.072 74 E HA -0.146 4.204 4.350 0.001 0.000 0.190 74 E C 1.192 177.730 176.600 -0.103 0.000 0.982 74 E CA 1.068 57.416 56.400 -0.086 0.000 0.803 74 E CB -0.131 29.535 29.700 -0.057 0.000 0.755 74 E HN 0.478 nan 8.360 nan 0.000 0.453 75 D N 0.440 120.704 120.400 -0.226 0.000 2.264 75 D HA -0.096 4.545 4.640 0.001 0.000 0.208 75 D C 1.643 177.698 176.300 -0.407 0.000 0.966 75 D CA 0.862 54.577 54.000 -0.475 0.000 0.864 75 D CB -0.143 40.184 40.800 -0.787 0.000 0.933 75 D HN 0.161 nan 8.370 nan 0.000 0.499 76 A N 0.423 123.112 122.820 -0.219 0.000 2.015 76 A HA -0.119 4.202 4.320 0.001 0.000 0.219 76 A C 1.039 178.697 177.584 0.123 0.000 1.163 76 A CA 0.610 52.605 52.037 -0.070 0.000 0.646 76 A CB -0.197 18.711 19.000 -0.153 0.000 0.806 76 A HN 0.077 nan 8.150 nan 0.000 0.448 77 D N 0.295 120.740 120.400 0.076 0.000 2.336 77 D HA 0.281 4.922 4.640 0.001 0.000 0.249 77 D C 0.791 177.195 176.300 0.172 0.000 1.213 77 D CA -0.272 53.795 54.000 0.111 0.000 0.870 77 D CB 0.213 41.053 40.800 0.068 0.000 1.076 77 D HN 0.439 nan 8.370 nan 0.000 0.483 78 I N 1.060 121.717 120.570 0.145 0.000 3.855 78 I HA 0.186 4.357 4.170 0.001 0.000 0.327 78 I C 0.377 176.524 176.117 0.051 0.000 1.359 78 I CA -0.671 60.705 61.300 0.126 0.000 1.142 78 I CB -0.389 37.579 38.000 -0.054 0.000 1.041 78 I HN 0.153 nan 8.210 nan 0.000 0.403 79 S N 0.502 116.231 115.700 0.048 0.000 2.573 79 S HA 0.087 4.558 4.470 0.001 0.000 0.277 79 S C 1.210 175.793 174.600 -0.028 0.000 1.346 79 S CA -0.111 58.092 58.200 0.005 0.000 1.034 79 S CB 2.244 65.464 63.200 0.034 0.000 0.879 79 S HN 0.217 nan 8.310 nan 0.000 0.528 80 V N 1.854 121.684 119.914 -0.140 0.000 2.332 80 V HA -0.189 3.932 4.120 0.001 0.000 0.248 80 V C 2.287 178.219 176.094 -0.269 0.000 1.055 80 V CA 2.635 64.724 62.300 -0.352 0.000 1.038 80 V CB -1.161 30.195 31.823 -0.778 0.000 0.651 80 V HN 0.965 nan 8.190 nan 0.000 0.450 81 E N 0.656 120.841 120.200 -0.025 0.000 2.070 81 E HA -0.260 4.091 4.350 0.001 0.000 0.197 81 E C 2.037 178.722 176.600 0.143 0.000 1.004 81 E CA 2.062 58.578 56.400 0.193 0.000 0.805 81 E CB -0.577 29.251 29.700 0.213 0.000 0.744 81 E HN 0.774 nan 8.360 nan 0.000 0.451 82 N N -0.431 118.333 118.700 0.106 0.000 2.270 82 N HA -0.077 4.664 4.740 0.001 0.000 0.181 82 N C 1.347 176.957 175.510 0.166 0.000 1.016 82 N CA 0.668 53.794 53.050 0.128 0.000 0.870 82 N CB 0.070 38.630 38.487 0.122 0.000 0.979 82 N HN 0.024 nan 8.380 nan 0.000 0.431 83 I N 0.749 121.411 120.570 0.153 0.000 2.252 83 I HA -0.099 4.071 4.170 0.001 0.000 0.245 83 I C 2.242 178.501 176.117 0.236 0.000 1.102 83 I CA 0.949 62.380 61.300 0.218 0.000 1.385 83 I CB -1.698 36.361 38.000 0.099 0.000 1.064 83 I HN 0.157 nan 8.210 nan 0.000 0.414 84 A N 0.900 123.797 122.820 0.128 0.000 1.877 84 A HA -0.245 4.076 4.320 0.001 0.000 0.216 84 A C 2.559 180.266 177.584 0.205 0.000 1.186 84 A CA 1.837 53.984 52.037 0.184 0.000 0.620 84 A CB -0.717 18.449 19.000 0.277 0.000 0.822 84 A HN 0.360 nan 8.150 nan 0.000 0.443 85 R N -0.252 120.355 120.500 0.178 0.000 2.091 85 R HA -0.114 4.226 4.340 0.001 0.000 0.238 85 R C 1.939 178.299 176.300 0.101 0.000 1.136 85 R CA 1.927 58.108 56.100 0.134 0.000 0.959 85 R CB -0.393 29.976 30.300 0.115 0.000 0.856 85 R HN 0.562 nan 8.270 nan 0.000 0.437 86 I N -0.272 120.363 120.570 0.108 0.000 2.286 86 I HA -0.222 3.949 4.170 0.001 0.000 0.245 86 I C 1.589 177.632 176.117 -0.123 0.000 1.104 86 I CA 1.200 62.498 61.300 -0.004 0.000 1.397 86 I CB -0.147 37.859 38.000 0.011 0.000 1.072 86 I HN 0.134 nan 8.210 nan 0.000 0.417 87 F N 0.323 120.292 119.950 0.031 0.000 2.569 87 F HA -0.025 4.502 4.527 0.001 0.000 0.295 87 F C 2.623 178.437 175.800 0.023 0.000 1.115 87 F CA 0.463 58.468 58.000 0.008 0.000 1.450 87 F CB -0.390 38.588 39.000 -0.038 0.000 1.107 87 F HN -0.095 nan 8.300 nan 0.000 0.563 88 S N 1.022 116.832 115.700 0.184 0.000 2.359 88 S HA -0.182 4.288 4.470 0.001 0.000 0.223 88 S C -0.429 174.223 174.600 0.086 0.000 1.039 88 S CA 1.812 60.091 58.200 0.131 0.000 1.042 88 S CB -1.360 61.910 63.200 0.116 0.000 0.915 88 S HN 0.216 nan 8.310 nan 0.000 0.439 89 P HA -0.007 nan 4.420 nan 0.000 0.217 89 P C 1.453 178.766 177.300 0.023 0.000 1.150 89 P CA 0.725 63.842 63.100 0.028 0.000 0.832 89 P CB -0.081 31.623 31.700 0.006 0.000 0.787 90 V N -0.713 119.210 119.914 0.015 0.000 2.379 90 V HA -0.120 4.000 4.120 0.001 0.000 0.245 90 V C 2.326 178.463 176.094 0.071 0.000 1.044 90 V CA 1.534 63.846 62.300 0.020 0.000 1.036 90 V CB -1.017 30.786 31.823 -0.032 0.000 0.664 90 V HN -0.002 nan 8.190 nan 0.000 0.453 91 V N 0.304 120.284 119.914 0.111 0.000 2.951 91 V HA 0.288 4.409 4.120 0.001 0.000 0.255 91 V C 1.549 177.683 176.094 0.066 0.000 1.088 91 V CA 1.394 63.752 62.300 0.098 0.000 1.109 91 V CB -0.024 31.869 31.823 0.115 0.000 0.724 91 V HN 0.811 nan 8.190 nan 0.000 0.471 92 G N 0.113 108.950 108.800 0.061 0.000 2.212 92 G HA2 0.069 4.029 3.960 0.001 0.000 0.255 92 G HA3 0.069 4.029 3.960 0.001 0.000 0.255 92 G C -0.002 174.926 174.900 0.046 0.000 1.062 92 G CA 0.289 45.416 45.100 0.046 0.000 0.815 92 G HN 1.638 nan 8.290 nan 0.000 0.497 93 A N -0.694 122.161 122.820 0.058 0.000 2.574 93 A HA 0.779 5.100 4.320 0.001 0.000 0.297 93 A C -0.046 177.579 177.584 0.068 0.000 1.062 93 A CA -0.602 51.468 52.037 0.055 0.000 0.686 93 A CB 1.068 20.100 19.000 0.053 0.000 1.285 93 A HN 0.437 nan 8.150 nan 0.000 0.403 94 K N 0.793 121.229 120.400 0.059 0.000 2.382 94 K HA 0.441 4.762 4.320 0.001 0.000 0.275 94 K C -0.916 175.740 176.600 0.093 0.000 1.009 94 K CA 0.624 56.951 56.287 0.067 0.000 0.970 94 K CB 0.509 33.035 32.500 0.044 0.000 0.934 94 K HN 0.514 nan 8.250 nan 0.000 0.479 95 I N 2.272 122.923 120.570 0.134 0.000 2.476 95 I HA 0.118 4.288 4.170 0.001 0.000 0.281 95 I C -0.582 175.689 176.117 0.257 0.000 1.040 95 I CA -0.378 61.047 61.300 0.208 0.000 1.094 95 I CB 1.597 39.745 38.000 0.247 0.000 1.219 95 I HN 0.708 nan 8.210 nan 0.000 0.450 96 S N 5.644 121.418 115.700 0.123 0.000 2.596 96 S HA 0.558 5.028 4.470 0.001 0.000 0.270 96 S C -2.457 171.858 174.600 -0.474 0.000 1.155 96 S CA -1.164 56.901 58.200 -0.224 0.000 0.827 96 S CB 2.341 65.425 63.200 -0.193 0.000 1.130 96 S HN 0.322 nan 8.310 nan 0.000 0.467 97 P HA -0.059 nan 4.420 nan 0.000 0.225 97 P C 0.837 177.904 177.300 -0.388 0.000 1.148 97 P CA 0.964 63.496 63.100 -0.947 0.000 0.779 97 P CB 0.220 31.208 31.700 -1.186 0.000 0.780 98 K N 0.072 120.290 120.400 -0.303 0.000 2.121 98 K HA -0.032 4.288 4.320 0.001 0.000 0.203 98 K C 1.579 178.121 176.600 -0.097 0.000 1.041 98 K CA 0.908 57.096 56.287 -0.165 0.000 0.969 98 K CB -0.050 32.365 32.500 -0.141 0.000 0.799 98 K HN -0.138 nan 8.250 nan 0.000 0.456 99 D N 0.457 120.809 120.400 -0.080 0.000 2.162 99 D HA -0.072 4.569 4.640 0.001 0.000 0.203 99 D C 0.601 176.899 176.300 -0.004 0.000 0.967 99 D CA 1.210 55.191 54.000 -0.032 0.000 0.840 99 D CB 0.352 41.142 40.800 -0.016 0.000 0.972 99 D HN 0.346 nan 8.370 nan 0.000 0.482 100 T N -1.251 113.310 114.554 0.012 0.000 3.504 100 T HA 0.239 4.589 4.350 0.001 0.000 0.286 100 T C -2.060 172.700 174.700 0.099 0.000 1.530 100 T CA -1.463 60.675 62.100 0.062 0.000 1.652 100 T CB 1.966 70.896 68.868 0.102 0.000 0.895 100 T HN -0.177 nan 8.240 nan 0.000 0.674 101 P HA -0.140 nan 4.420 nan 0.000 0.216 101 P C 1.234 178.618 177.300 0.141 0.000 1.150 101 P CA 1.241 64.386 63.100 0.075 0.000 0.837 101 P CB 0.494 32.206 31.700 0.019 0.000 0.786 102 E N -0.105 120.156 120.200 0.102 0.000 2.107 102 E HA -0.079 4.271 4.350 0.001 0.000 0.191 102 E C 1.995 178.668 176.600 0.123 0.000 0.982 102 E CA 1.512 57.971 56.400 0.098 0.000 0.809 102 E CB -1.254 28.482 29.700 0.059 0.000 0.756 102 E HN 0.092 nan 8.360 nan 0.000 0.459 103 T N 0.259 114.891 114.554 0.131 0.000 2.867 103 T HA -0.137 4.213 4.350 0.001 0.000 0.268 103 T C 1.284 176.088 174.700 0.173 0.000 1.057 103 T CA 1.012 63.189 62.100 0.128 0.000 1.136 103 T CB -0.405 68.537 68.868 0.122 0.000 0.874 103 T HN 0.396 nan 8.240 nan 0.000 0.466 104 W N 2.168 123.480 121.300 0.020 0.000 2.425 104 W HA -0.057 4.603 4.660 0.001 0.000 0.277 104 W C 1.402 177.930 176.519 0.015 0.000 1.231 104 W CA 0.615 57.971 57.345 0.019 0.000 1.248 104 W CB -0.141 29.328 29.460 0.014 0.000 1.117 104 W HN 0.246 nan 8.180 nan 0.000 0.568 105 N N 0.340 119.139 118.700 0.164 0.000 2.333 105 N HA -0.136 4.605 4.740 0.001 0.000 0.178 105 N C 1.596 177.106 175.510 -0.000 0.000 1.018 105 N CA 1.292 54.371 53.050 0.048 0.000 0.882 105 N CB -0.762 37.759 38.487 0.057 0.000 0.984 105 N HN 0.117 nan 8.380 nan 0.000 0.434 106 M N 1.354 120.999 119.600 0.075 0.000 2.080 106 M HA -0.039 4.442 4.480 0.001 0.000 0.260 106 M C 1.700 178.056 176.300 0.093 0.000 1.068 106 M CA 1.351 56.743 55.300 0.154 0.000 1.109 106 M CB -0.528 32.163 32.600 0.151 0.000 1.342 106 M HN 0.022 nan 8.290 nan 0.000 0.405 107 L N -0.742 120.475 121.223 -0.010 0.000 2.079 107 L HA -0.262 4.079 4.340 0.001 0.000 0.210 107 L C 2.412 179.265 176.870 -0.028 0.000 1.081 107 L CA 1.583 56.402 54.840 -0.036 0.000 0.752 107 L CB -1.009 40.942 42.059 -0.181 0.000 0.896 107 L HN 0.473 nan 8.230 nan 0.000 0.433 108 Q N -0.847 118.864 119.800 -0.147 0.000 2.163 108 Q HA -0.110 4.230 4.340 0.001 0.000 0.198 108 Q C 2.001 177.892 176.000 -0.182 0.000 0.954 108 Q CA 0.718 56.405 55.803 -0.194 0.000 0.851 108 Q CB -0.101 28.510 28.738 -0.211 0.000 0.928 108 Q HN 0.404 nan 8.270 nan 0.000 0.459 109 N N 1.161 119.769 118.700 -0.154 0.000 2.142 109 N HA -0.093 4.647 4.740 0.001 0.000 0.186 109 N C 1.685 177.140 175.510 -0.091 0.000 1.023 109 N CA 0.972 53.877 53.050 -0.242 0.000 0.852 109 N CB 0.023 38.234 38.487 -0.460 0.000 0.998 109 N HN 0.221 nan 8.380 nan 0.000 0.424 110 L N 0.311 121.597 121.223 0.105 0.000 2.141 110 L HA -0.125 4.215 4.340 0.001 0.000 0.209 110 L C 2.284 179.203 176.870 0.082 0.000 1.094 110 L CA 0.375 55.337 54.840 0.203 0.000 0.763 110 L CB -0.293 41.944 42.059 0.298 0.000 0.908 110 L HN 0.176 nan 8.230 nan 0.000 0.437 111 L N 0.292 121.404 121.223 -0.184 0.000 2.093 111 L HA -0.189 4.151 4.340 0.001 0.000 0.208 111 L C 2.478 179.194 176.870 -0.256 0.000 1.085 111 L CA 1.779 56.217 54.840 -0.669 0.000 0.755 111 L CB -0.427 41.105 42.059 -0.878 0.000 0.904 111 L HN 0.043 nan 8.230 nan 0.000 0.435 112 K N -0.458 119.790 120.400 -0.253 0.000 2.001 112 K HA -0.107 4.214 4.320 0.001 0.000 0.208 112 K C 1.955 178.181 176.600 -0.624 0.000 1.048 112 K CA 2.179 58.242 56.287 -0.373 0.000 0.932 112 K CB -0.551 31.642 32.500 -0.512 0.000 0.715 112 K HN 0.365 nan 8.250 nan 0.000 0.437 113 V N -2.079 117.516 119.914 -0.532 0.000 2.591 113 V HA 0.159 4.279 4.120 0.001 0.000 0.249 113 V C 1.942 178.038 176.094 0.003 0.000 1.053 113 V CA 1.720 63.792 62.300 -0.381 0.000 1.068 113 V CB -0.640 31.016 31.823 -0.278 0.000 0.689 113 V HN 0.298 nan 8.190 nan 0.000 0.462 114 G N 0.379 109.191 108.800 0.019 0.000 2.486 114 G HA2 0.165 4.125 3.960 0.001 0.000 0.210 114 G HA3 0.165 4.125 3.960 0.001 0.000 0.210 114 G C 1.495 176.424 174.900 0.047 0.000 1.168 114 G CA 0.639 45.793 45.100 0.090 0.000 0.820 114 G HN 0.680 nan 8.290 nan 0.000 0.544 115 G N -0.730 108.037 108.800 -0.055 0.000 2.430 115 G HA2 0.098 4.058 3.960 0.001 0.000 0.216 115 G HA3 0.098 4.058 3.960 0.001 0.000 0.216 115 G C 1.409 176.105 174.900 -0.340 0.000 1.146 115 G CA 0.621 45.588 45.100 -0.221 0.000 0.793 115 G HN 0.424 nan 8.290 nan 0.000 0.537 116 Y N -1.375 118.916 120.300 -0.015 0.000 2.453 116 Y HA 0.251 4.801 4.550 0.000 0.000 0.273 116 Y C 2.630 178.673 175.900 0.239 0.000 1.130 116 Y CA 0.111 58.261 58.100 0.083 0.000 1.271 116 Y CB -0.391 38.094 38.460 0.040 0.000 1.253 116 Y HN -0.005 nan 8.280 nan 0.000 0.512 117 Y N 0.384 120.813 120.300 0.215 0.000 2.114 117 Y HA -0.241 4.310 4.550 0.001 0.000 0.282 117 Y C 2.587 178.578 175.900 0.152 0.000 1.165 117 Y CA 0.825 59.026 58.100 0.169 0.000 1.148 117 Y CB -1.490 37.078 38.460 0.181 0.000 0.972 117 Y HN 0.155 nan 8.280 nan 0.000 0.504 118 A N -0.541 122.473 122.820 0.323 0.000 2.067 118 A HA -0.114 4.206 4.320 0.001 0.000 0.219 118 A C 2.166 179.843 177.584 0.154 0.000 1.158 118 A CA 2.023 54.195 52.037 0.224 0.000 0.661 118 A CB -0.955 18.163 19.000 0.197 0.000 0.801 118 A HN 0.531 nan 8.150 nan 0.000 0.452 119 T N -4.210 110.425 114.554 0.133 0.000 3.022 119 T HA 0.466 4.816 4.350 0.001 0.000 0.250 119 T C 1.812 176.571 174.700 0.098 0.000 1.060 119 T CA 0.972 63.121 62.100 0.082 0.000 1.013 119 T CB -0.082 68.814 68.868 0.046 0.000 0.982 119 T HN 0.444 nan 8.240 nan 0.000 0.508 120 A N 3.220 126.122 122.820 0.136 0.000 1.863 120 A HA -0.188 4.133 4.320 0.001 0.000 0.218 120 A C 2.735 180.377 177.584 0.097 0.000 1.233 120 A CA 3.217 55.333 52.037 0.132 0.000 0.655 120 A CB -1.565 17.519 19.000 0.140 0.000 0.839 120 A HN 0.817 nan 8.150 nan 0.000 0.454 121 S N 0.179 115.919 115.700 0.066 0.000 2.359 121 S HA -0.057 4.413 4.470 0.001 0.000 0.224 121 S C 2.124 176.752 174.600 0.048 0.000 1.035 121 S CA 1.852 60.075 58.200 0.040 0.000 1.018 121 S CB -0.960 62.239 63.200 -0.001 0.000 0.876 121 S HN 1.170 nan 8.310 nan 0.000 0.448 122 A N 2.055 124.907 122.820 0.053 0.000 1.933 122 A HA -0.027 4.294 4.320 0.001 0.000 0.218 122 A C 2.286 180.025 177.584 0.259 0.000 1.175 122 A CA 1.569 53.690 52.037 0.139 0.000 0.628 122 A CB -0.596 18.473 19.000 0.116 0.000 0.814 122 A HN 0.580 nan 8.150 nan 0.000 0.444 123 K N -0.544 119.972 120.400 0.192 0.000 2.026 123 K HA -0.128 4.192 4.320 0.001 0.000 0.208 123 K C 2.216 178.928 176.600 0.185 0.000 1.048 123 K CA 1.684 58.099 56.287 0.214 0.000 0.929 123 K CB -0.132 32.465 32.500 0.162 0.000 0.713 123 K HN 0.426 nan 8.250 nan 0.000 0.439 124 K N -0.272 120.210 120.400 0.136 0.000 2.103 124 K HA -0.154 4.167 4.320 0.001 0.000 0.204 124 K C 2.045 178.684 176.600 0.065 0.000 1.052 124 K CA 1.033 57.377 56.287 0.095 0.000 0.945 124 K CB -0.074 32.475 32.500 0.081 0.000 0.722 124 K HN 0.102 nan 8.250 nan 0.000 0.443 125 Y N -0.439 119.797 120.300 -0.108 0.000 2.242 125 Y HA -0.226 4.325 4.550 0.001 0.000 0.291 125 Y C 1.126 176.833 175.900 -0.321 0.000 1.137 125 Y CA 1.621 59.555 58.100 -0.278 0.000 1.181 125 Y CB 0.166 38.333 38.460 -0.488 0.000 0.989 125 Y HN 0.091 nan 8.280 nan 0.000 0.527 126 Y N -2.328 118.045 120.300 0.122 0.000 2.507 126 Y HA 0.142 4.692 4.550 0.000 0.000 0.263 126 Y C 0.938 176.835 175.900 -0.004 0.000 1.093 126 Y CA -0.142 57.972 58.100 0.023 0.000 1.285 126 Y CB -0.096 38.431 38.460 0.112 0.000 1.115 126 Y HN -0.139 nan 8.280 nan 0.000 0.533 127 M N 1.325 121.028 119.600 0.172 0.000 2.136 127 M HA -0.301 4.180 4.480 0.001 0.000 0.194 127 M C 0.230 176.591 176.300 0.102 0.000 0.337 127 M CA 0.652 56.017 55.300 0.108 0.000 0.385 127 M CB -1.596 31.023 32.600 0.033 0.000 1.066 127 M HN 0.338 nan 8.290 nan 0.000 0.943 128 R N 0.428 121.026 120.500 0.164 0.000 2.522 128 R HA 0.148 4.489 4.340 0.001 0.000 0.284 128 R C -0.032 176.339 176.300 0.117 0.000 1.032 128 R CA 0.442 56.613 56.100 0.118 0.000 1.049 128 R CB 0.604 31.002 30.300 0.165 0.000 0.956 128 R HN 0.268 nan 8.270 nan 0.000 0.422 129 T N 5.147 119.742 114.554 0.067 0.000 2.901 129 T HA 0.112 4.463 4.350 0.001 0.000 0.301 129 T C 0.313 175.087 174.700 0.124 0.000 1.012 129 T CA -0.084 62.028 62.100 0.021 0.000 1.135 129 T CB 0.432 69.270 68.868 -0.051 0.000 0.936 129 T HN 0.487 nan 8.240 nan 0.000 0.539 130 R N 4.229 124.651 120.500 -0.130 0.000 2.594 130 R HA 0.145 4.486 4.340 0.001 0.000 0.272 130 R C -1.134 174.828 176.300 -0.563 0.000 1.074 130 R CA -1.651 54.265 56.100 -0.307 0.000 1.105 130 R CB 0.390 30.436 30.300 -0.425 0.000 1.008 130 R HN 0.434 nan 8.270 nan 0.000 0.472 131 P HA -0.227 nan 4.420 nan 0.000 0.215 131 P C 1.090 177.883 177.300 -0.845 0.000 1.153 131 P CA 1.655 63.920 63.100 -1.391 0.000 0.853 131 P CB -0.127 30.248 31.700 -2.208 0.000 0.788 132 F N -0.382 119.263 119.950 -0.509 0.000 2.269 132 F HA -0.076 4.452 4.527 0.001 0.000 0.301 132 F C 1.801 177.488 175.800 -0.188 0.000 1.082 132 F CA 0.732 58.612 58.000 -0.200 0.000 1.360 132 F CB -1.879 37.097 39.000 -0.040 0.000 1.041 132 F HN -0.302 nan 8.300 nan 0.000 0.512 133 V N 0.784 120.117 119.914 -0.968 0.000 2.379 133 V HA -0.204 3.916 4.120 0.001 0.000 0.245 133 V C 2.443 178.280 176.094 -0.428 0.000 1.044 133 V CA 1.495 63.383 62.300 -0.687 0.000 1.036 133 V CB -0.641 30.733 31.823 -0.749 0.000 0.664 133 V HN 0.436 nan 8.190 nan 0.000 0.453 134 L N -0.654 120.262 121.223 -0.512 0.000 2.131 134 L HA -0.047 4.294 4.340 0.001 0.000 0.210 134 L C 1.733 178.257 176.870 -0.577 0.000 1.092 134 L CA 2.093 56.606 54.840 -0.546 0.000 0.759 134 L CB -0.395 41.262 42.059 -0.670 0.000 0.903 134 L HN 0.308 nan 8.230 nan 0.000 0.435 135 F N -0.874 118.898 119.950 -0.296 0.000 2.678 135 F HA 0.290 4.818 4.527 0.001 0.000 0.305 135 F C 0.827 176.325 175.800 -0.503 0.000 1.090 135 F CA -0.747 57.046 58.000 -0.345 0.000 1.272 135 F CB -0.897 37.864 39.000 -0.397 0.000 1.060 135 F HN 0.016 nan 8.300 nan 0.000 0.576 136 N N 1.112 119.705 118.700 -0.179 0.000 2.708 136 N HA -0.247 4.493 4.740 0.001 0.000 0.255 136 N C -0.938 174.532 175.510 -0.066 0.000 1.046 136 N CA 0.682 53.671 53.050 -0.101 0.000 0.715 136 N CB -1.448 37.001 38.487 -0.063 0.000 0.895 136 N HN 0.542 nan 8.380 nan 0.000 0.545 137 H N -1.876 117.296 119.070 0.171 0.000 2.821 137 H HA 0.605 5.161 4.556 0.001 0.000 0.373 137 H C -0.100 175.380 175.328 0.254 0.000 1.165 137 H CA -0.761 55.391 56.048 0.174 0.000 1.154 137 H CB 1.397 31.156 29.762 -0.005 0.000 1.765 137 H HN 0.238 nan 8.280 nan 0.000 0.549 138 S N 0.434 116.354 115.700 0.368 0.000 2.693 138 S HA 0.379 4.850 4.470 0.001 0.000 0.276 138 S C 0.523 175.243 174.600 0.199 0.000 1.192 138 S CA -0.532 57.795 58.200 0.212 0.000 0.994 138 S CB 1.603 64.901 63.200 0.162 0.000 1.012 138 S HN 0.734 nan 8.310 nan 0.000 0.550 139 T N -2.618 111.916 114.554 -0.033 0.000 2.888 139 T HA 0.267 4.617 4.350 0.001 0.000 0.283 139 T C 1.543 176.269 174.700 0.042 0.000 1.013 139 T CA -0.242 61.825 62.100 -0.055 0.000 0.938 139 T CB 0.213 68.842 68.868 -0.398 0.000 1.298 139 T HN 1.249 nan 8.240 nan 0.000 0.580 140 c N -0.700 117.743 118.600 -0.262 0.000 2.539 140 c HA 0.427 4.997 4.570 0.001 0.000 0.271 140 c C 1.169 175.117 174.090 -0.237 0.000 1.412 140 c CA -0.560 55.495 56.329 -0.457 0.000 1.729 140 c CB -1.655 40.026 42.510 -1.382 0.000 1.739 140 c HN 0.844 nan 8.230 nan 0.000 0.570 141 R N 0.401 120.784 120.500 -0.195 0.000 2.818 141 R HA 0.242 4.583 4.340 0.001 0.000 0.258 141 R C -2.315 173.910 176.300 -0.124 0.000 1.797 141 R CA -1.086 54.932 56.100 -0.137 0.000 1.532 141 R CB 0.737 30.943 30.300 -0.156 0.000 1.413 141 R HN 0.053 nan 8.270 nan 0.000 0.622 142 P HA -0.198 nan 4.420 nan 0.000 0.218 142 P C 0.326 177.596 177.300 -0.051 0.000 1.146 142 P CA 1.216 64.279 63.100 -0.062 0.000 0.820 142 P CB 0.445 32.142 31.700 -0.005 0.000 0.778 143 E N -0.310 119.869 120.200 -0.036 0.000 2.058 143 E HA -0.187 4.164 4.350 0.001 0.000 0.194 143 E C 1.549 178.139 176.600 -0.017 0.000 0.997 143 E CA 1.481 57.872 56.400 -0.015 0.000 0.801 143 E CB -1.081 28.616 29.700 -0.005 0.000 0.746 143 E HN 0.368 nan 8.360 nan 0.000 0.450 144 D N 0.326 120.702 120.400 -0.040 0.000 2.347 144 D HA -0.070 4.570 4.640 0.001 0.000 0.215 144 D C 1.309 177.583 176.300 -0.042 0.000 0.976 144 D CA 0.323 54.306 54.000 -0.028 0.000 0.884 144 D CB -0.164 40.616 40.800 -0.034 0.000 0.915 144 D HN 0.316 nan 8.370 nan 0.000 0.526 145 E N 0.543 120.682 120.200 -0.102 0.000 2.187 145 E HA -0.229 4.121 4.350 0.001 0.000 0.199 145 E C 1.566 178.231 176.600 0.108 0.000 1.004 145 E CA 0.889 57.233 56.400 -0.094 0.000 0.813 145 E CB -0.043 29.571 29.700 -0.143 0.000 0.736 145 E HN 0.193 nan 8.360 nan 0.000 0.468 146 N N -0.848 117.895 118.700 0.072 0.000 2.250 146 N HA -0.066 4.675 4.740 0.001 0.000 0.181 146 N C 1.587 177.149 175.510 0.087 0.000 1.017 146 N CA 1.289 54.391 53.050 0.087 0.000 0.866 146 N CB 0.205 38.727 38.487 0.059 0.000 0.985 146 N HN -0.021 nan 8.380 nan 0.000 0.429 147 T N 0.690 115.290 114.554 0.077 0.000 2.737 147 T HA -0.012 4.338 4.350 0.001 0.000 0.265 147 T C 1.833 176.593 174.700 0.101 0.000 1.038 147 T CA 0.751 62.901 62.100 0.083 0.000 1.144 147 T CB -0.270 68.647 68.868 0.083 0.000 0.866 147 T HN 0.141 nan 8.240 nan 0.000 0.434 148 L N 0.599 121.891 121.223 0.115 0.000 2.079 148 L HA -0.120 4.220 4.340 0.001 0.000 0.210 148 L C 2.865 179.823 176.870 0.147 0.000 1.081 148 L CA 1.370 56.293 54.840 0.140 0.000 0.752 148 L CB -0.673 41.484 42.059 0.164 0.000 0.896 148 L HN 0.178 nan 8.230 nan 0.000 0.433 149 R N 0.686 121.291 120.500 0.175 0.000 2.154 149 R HA -0.191 4.149 4.340 0.001 0.000 0.248 149 R C 1.789 178.099 176.300 0.018 0.000 1.155 149 R CA 1.474 57.609 56.100 0.059 0.000 0.979 149 R CB -0.177 30.163 30.300 0.066 0.000 0.869 149 R HN 0.464 nan 8.270 nan 0.000 0.452 150 K N -0.232 120.197 120.400 0.049 0.000 2.374 150 K HA 0.049 4.369 4.320 0.001 0.000 0.196 150 K C -0.271 176.365 176.600 0.059 0.000 1.023 150 K CA -0.018 56.294 56.287 0.042 0.000 1.103 150 K CB 0.373 32.900 32.500 0.045 0.000 0.848 150 K HN 0.025 nan 8.250 nan 0.000 0.528 151 D N 0.557 121.002 120.400 0.074 0.000 2.193 151 D HA 0.187 4.827 4.640 0.001 0.000 0.244 151 D C -0.180 176.182 176.300 0.104 0.000 1.064 151 D CA -0.379 53.680 54.000 0.099 0.000 0.845 151 D CB 1.157 42.029 40.800 0.119 0.000 1.148 151 D HN 0.141 nan 8.370 nan 0.000 0.464 152 G N 1.857 110.733 108.800 0.127 0.000 2.305 152 G HA2 0.073 4.034 3.960 0.001 0.000 0.243 152 G HA3 0.073 4.034 3.960 0.001 0.000 0.243 152 G C 0.978 176.005 174.900 0.211 0.000 1.288 152 G CA -0.106 45.092 45.100 0.163 0.000 0.901 152 G HN 0.465 nan 8.290 nan 0.000 0.516 153 S N 1.909 117.753 115.700 0.241 0.000 2.428 153 S HA -0.032 4.439 4.470 0.001 0.000 0.230 153 S C 0.558 175.432 174.600 0.456 0.000 1.014 153 S CA 0.387 58.786 58.200 0.331 0.000 0.957 153 S CB -0.186 63.208 63.200 0.323 0.000 0.784 153 S HN 0.556 nan 8.310 nan 0.000 0.499 154 Y N 3.617 124.062 120.300 0.242 0.000 2.331 154 Y HA 0.562 5.113 4.550 0.001 0.000 0.338 154 Y C -2.614 173.399 175.900 0.188 0.000 0.976 154 Y CA -2.592 55.624 58.100 0.193 0.000 1.137 154 Y CB 1.631 40.167 38.460 0.126 0.000 1.172 154 Y HN 0.139 nan 8.280 nan 0.000 0.478 155 P HA 0.143 nan 4.420 nan 0.000 0.284 155 P C -0.948 176.284 177.300 -0.114 0.000 1.287 155 P CA -0.694 62.184 63.100 -0.371 0.000 0.824 155 P CB 1.693 33.109 31.700 -0.472 0.000 1.180 156 S N -0.607 114.952 115.700 -0.234 0.000 2.465 156 S HA 0.251 4.721 4.470 0.001 0.000 0.280 156 S C 1.725 176.262 174.600 -0.105 0.000 1.232 156 S CA 0.086 58.056 58.200 -0.383 0.000 1.066 156 S CB -0.943 61.765 63.200 -0.819 0.000 0.929 156 S HN 0.558 nan 8.310 nan 0.000 0.494 157 G N 3.564 112.377 108.800 0.022 0.000 2.421 157 G HA2 -0.118 3.843 3.960 0.001 0.000 0.217 157 G HA3 -0.118 3.843 3.960 0.001 0.000 0.217 157 G C 1.135 176.084 174.900 0.081 0.000 1.143 157 G CA 0.477 45.577 45.100 0.000 0.000 0.784 157 G HN 0.827 nan 8.290 nan 0.000 0.541 158 H N 0.596 119.687 119.070 0.035 0.000 2.319 158 H HA -0.037 4.519 4.556 0.001 0.000 0.299 158 H C 2.936 178.373 175.328 0.181 0.000 1.092 158 H CA 1.942 58.098 56.048 0.179 0.000 1.302 158 H CB -0.367 29.534 29.762 0.232 0.000 1.373 158 H HN 0.272 nan 8.280 nan 0.000 0.497 159 T N 0.043 114.711 114.554 0.190 0.000 2.708 159 T HA -0.145 4.206 4.350 0.001 0.000 0.266 159 T C 2.337 177.055 174.700 0.031 0.000 1.037 159 T CA 1.218 63.368 62.100 0.084 0.000 1.146 159 T CB -0.589 68.253 68.868 -0.042 0.000 0.865 159 T HN 0.476 nan 8.240 nan 0.000 0.435 160 A N 0.822 123.659 122.820 0.029 0.000 1.908 160 A HA -0.137 4.184 4.320 0.001 0.000 0.218 160 A C 2.131 179.741 177.584 0.045 0.000 1.181 160 A CA 1.713 53.767 52.037 0.028 0.000 0.627 160 A CB -1.029 17.994 19.000 0.038 0.000 0.818 160 A HN 0.566 nan 8.150 nan 0.000 0.445 161 Y N 1.843 122.089 120.300 -0.089 0.000 2.114 161 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 161 Y C 2.926 178.700 175.900 -0.210 0.000 1.143 161 Y CA 1.818 59.832 58.100 -0.143 0.000 1.135 161 Y CB -0.777 37.576 38.460 -0.179 0.000 0.980 161 Y HN 0.415 nan 8.280 nan 0.000 0.499 162 S N -1.646 113.807 115.700 -0.412 0.000 2.402 162 S HA -0.162 4.308 4.470 0.001 0.000 0.229 162 S C 1.895 176.279 174.600 -0.360 0.000 1.021 162 S CA 1.599 59.416 58.200 -0.638 0.000 0.974 162 S CB -1.048 61.775 63.200 -0.628 0.000 0.800 162 S HN 0.515 nan 8.310 nan 0.000 0.484 163 T N 2.696 117.133 114.554 -0.195 0.000 2.770 163 T HA 0.080 4.431 4.350 0.001 0.000 0.263 163 T C 1.671 176.247 174.700 -0.206 0.000 1.039 163 T CA 1.239 63.256 62.100 -0.139 0.000 1.142 163 T CB -0.612 68.211 68.868 -0.076 0.000 0.868 163 T HN 0.321 nan 8.240 nan 0.000 0.435 164 L N 1.198 122.314 121.223 -0.178 0.000 2.012 164 L HA -0.031 4.310 4.340 0.001 0.000 0.210 164 L C 2.192 178.932 176.870 -0.217 0.000 1.073 164 L CA 1.571 56.327 54.840 -0.140 0.000 0.748 164 L CB -0.992 41.059 42.059 -0.013 0.000 0.891 164 L HN 0.151 nan 8.230 nan 0.000 0.431 165 L N -0.140 120.855 121.223 -0.380 0.000 1.989 165 L HA -0.170 4.171 4.340 0.001 0.000 0.211 165 L C 2.579 179.185 176.870 -0.439 0.000 1.071 165 L CA 2.208 56.739 54.840 -0.515 0.000 0.749 165 L CB -1.138 40.331 42.059 -0.983 0.000 0.890 165 L HN 0.348 nan 8.230 nan 0.000 0.431 166 A N -0.840 121.750 122.820 -0.384 0.000 1.908 166 A HA -0.200 4.121 4.320 0.001 0.000 0.218 166 A C 2.247 179.707 177.584 -0.207 0.000 1.181 166 A CA 2.103 54.020 52.037 -0.200 0.000 0.627 166 A CB -0.888 18.073 19.000 -0.066 0.000 0.818 166 A HN 0.504 nan 8.150 nan 0.000 0.445 167 L N -0.799 120.220 121.223 -0.340 0.000 2.109 167 L HA -0.120 4.220 4.340 0.001 0.000 0.207 167 L C 2.502 179.160 176.870 -0.354 0.000 1.086 167 L CA 0.856 55.345 54.840 -0.584 0.000 0.760 167 L CB -0.601 40.681 42.059 -1.296 0.000 0.910 167 L HN 0.236 nan 8.230 nan 0.000 0.437 168 V N 0.297 120.152 119.914 -0.098 0.000 2.307 168 V HA -0.264 3.856 4.120 0.001 0.000 0.245 168 V C 2.373 178.519 176.094 0.088 0.000 1.045 168 V CA 1.586 64.019 62.300 0.222 0.000 1.024 168 V CB -0.365 31.603 31.823 0.243 0.000 0.651 168 V HN 0.349 nan 8.190 nan 0.000 0.449 169 L N -0.197 121.009 121.223 -0.029 0.000 2.275 169 L HA -0.113 4.227 4.340 0.001 0.000 0.215 169 L C 2.457 179.330 176.870 0.004 0.000 1.119 169 L CA 1.178 56.003 54.840 -0.025 0.000 0.790 169 L CB -0.534 41.481 42.059 -0.073 0.000 0.919 169 L HN 0.298 nan 8.230 nan 0.000 0.443 170 S N -0.861 114.832 115.700 -0.010 0.000 2.428 170 S HA -0.182 4.288 4.470 0.001 0.000 0.230 170 S C 1.885 176.508 174.600 0.039 0.000 1.014 170 S CA 0.821 59.023 58.200 0.003 0.000 0.957 170 S CB 0.014 63.192 63.200 -0.036 0.000 0.784 170 S HN 0.449 nan 8.310 nan 0.000 0.499 171 Q N 0.811 120.660 119.800 0.082 0.000 2.137 171 Q HA 0.079 4.420 4.340 0.001 0.000 0.198 171 Q C 2.101 178.141 176.000 0.067 0.000 0.960 171 Q CA 1.030 56.907 55.803 0.123 0.000 0.847 171 Q CB -0.220 28.668 28.738 0.249 0.000 0.915 171 Q HN 0.538 nan 8.270 nan 0.000 0.448 172 A N 0.559 123.408 122.820 0.048 0.000 1.970 172 A HA -0.010 4.310 4.320 0.001 0.000 0.216 172 A C 1.331 178.927 177.584 0.019 0.000 1.170 172 A CA 0.747 52.796 52.037 0.019 0.000 0.645 172 A CB 0.087 19.092 19.000 0.007 0.000 0.816 172 A HN 0.215 nan 8.150 nan 0.000 0.447 173 R N -0.215 120.300 120.500 0.025 0.000 2.718 173 R HA 0.212 4.553 4.340 0.001 0.000 0.266 173 R C -2.356 173.959 176.300 0.026 0.000 1.776 173 R CA -1.313 54.802 56.100 0.024 0.000 1.567 173 R CB 1.104 31.421 30.300 0.028 0.000 1.336 173 R HN 0.137 nan 8.270 nan 0.000 0.619 174 P HA -0.143 nan 4.420 nan 0.000 0.223 174 P C -0.116 177.197 177.300 0.020 0.000 1.144 174 P CA 1.036 64.150 63.100 0.024 0.000 0.783 174 P CB 0.495 32.210 31.700 0.026 0.000 0.771 175 E N -0.239 119.973 120.200 0.020 0.000 2.409 175 E HA -0.086 4.265 4.350 0.001 0.000 0.198 175 E C 1.463 178.075 176.600 0.019 0.000 1.024 175 E CA 0.723 57.133 56.400 0.017 0.000 0.861 175 E CB -0.392 29.317 29.700 0.016 0.000 0.788 175 E HN 0.214 nan 8.360 nan 0.000 0.521 176 R N -0.204 120.310 120.500 0.023 0.000 2.546 176 R HA 0.398 4.738 4.340 0.001 0.000 0.320 176 R C 1.297 177.614 176.300 0.028 0.000 1.021 176 R CA 0.455 56.571 56.100 0.028 0.000 1.088 176 R CB 0.171 30.494 30.300 0.038 0.000 1.278 176 R HN 0.147 nan 8.270 nan 0.000 0.557 177 A N 2.268 125.101 122.820 0.021 0.000 1.884 177 A HA -0.311 4.009 4.320 0.001 0.000 0.219 177 A C 2.219 179.813 177.584 0.016 0.000 1.197 177 A CA 1.987 54.033 52.037 0.015 0.000 0.637 177 A CB -0.363 18.643 19.000 0.010 0.000 0.827 177 A HN 0.500 nan 8.150 nan 0.000 0.450 178 Q N -1.075 118.732 119.800 0.012 0.000 2.124 178 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 178 Q C 1.613 177.621 176.000 0.014 0.000 0.977 178 Q CA 1.779 57.587 55.803 0.007 0.000 0.850 178 Q CB -0.423 28.314 28.738 -0.002 0.000 0.901 178 Q HN 0.605 nan 8.270 nan 0.000 0.429 179 E N 1.308 121.520 120.200 0.019 0.000 2.077 179 E HA -0.075 4.275 4.350 0.001 0.000 0.193 179 E C 2.009 178.634 176.600 0.042 0.000 0.989 179 E CA 1.168 57.581 56.400 0.022 0.000 0.800 179 E CB -0.179 29.533 29.700 0.020 0.000 0.746 179 E HN 0.326 nan 8.360 nan 0.000 0.452 180 L N 0.034 121.296 121.223 0.064 0.000 2.056 180 L HA -0.153 4.187 4.340 0.001 0.000 0.207 180 L C 2.367 179.302 176.870 0.108 0.000 1.078 180 L CA 1.185 56.094 54.840 0.115 0.000 0.749 180 L CB -0.478 41.639 42.059 0.097 0.000 0.901 180 L HN 0.156 nan 8.230 nan 0.000 0.433 181 A N -0.081 122.780 122.820 0.067 0.000 1.902 181 A HA -0.246 4.074 4.320 0.001 0.000 0.217 181 A C 2.406 180.065 177.584 0.126 0.000 1.181 181 A CA 1.818 53.902 52.037 0.079 0.000 0.623 181 A CB -0.545 18.480 19.000 0.043 0.000 0.818 181 A HN 0.345 nan 8.150 nan 0.000 0.443 182 R N -0.937 119.611 120.500 0.081 0.000 2.062 182 R HA -0.155 4.185 4.340 0.001 0.000 0.231 182 R C 2.396 178.781 176.300 0.143 0.000 1.136 182 R CA 1.771 57.918 56.100 0.080 0.000 0.948 182 R CB -0.245 30.067 30.300 0.020 0.000 0.845 182 R HN 0.354 nan 8.270 nan 0.000 0.430 183 R N 0.118 120.674 120.500 0.092 0.000 2.096 183 R HA -0.033 4.307 4.340 0.001 0.000 0.235 183 R C 2.077 178.475 176.300 0.164 0.000 1.127 183 R CA 1.881 58.017 56.100 0.061 0.000 0.968 183 R CB -1.064 29.170 30.300 -0.111 0.000 0.861 183 R HN 0.448 nan 8.270 nan 0.000 0.440 184 G N -0.019 108.907 108.800 0.211 0.000 2.446 184 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 184 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 184 G C 1.319 176.371 174.900 0.253 0.000 1.168 184 G CA 0.738 45.970 45.100 0.221 0.000 0.771 184 G HN 0.464 nan 8.290 nan 0.000 0.551 185 W N 1.749 123.102 121.300 0.089 0.000 2.355 185 W HA -0.072 4.589 4.660 0.001 0.000 0.309 185 W C 2.230 178.812 176.519 0.104 0.000 1.206 185 W CA 1.746 59.143 57.345 0.086 0.000 1.284 185 W CB -0.268 29.227 29.460 0.059 0.000 1.145 185 W HN 0.441 nan 8.180 nan 0.000 0.502 186 E N -0.646 119.797 120.200 0.406 0.000 2.204 186 E HA -0.231 4.120 4.350 0.001 0.000 0.195 186 E C 1.976 178.672 176.600 0.160 0.000 0.990 186 E CA 1.230 57.789 56.400 0.265 0.000 0.821 186 E CB -0.752 29.061 29.700 0.188 0.000 0.750 186 E HN 0.195 nan 8.360 nan 0.000 0.477 187 F N 1.170 121.147 119.950 0.045 0.000 2.186 187 F HA -0.020 4.507 4.527 0.001 0.000 0.299 187 F C 2.160 177.965 175.800 0.009 0.000 1.090 187 F CA 1.552 59.569 58.000 0.029 0.000 1.307 187 F CB -0.255 38.786 39.000 0.070 0.000 1.019 187 F HN -0.051 nan 8.300 nan 0.000 0.489 188 G N -0.781 108.140 108.800 0.200 0.000 2.396 188 G HA2 -0.167 3.793 3.960 0.001 0.000 0.214 188 G HA3 -0.167 3.793 3.960 0.001 0.000 0.214 188 G C 1.435 176.293 174.900 -0.070 0.000 1.166 188 G CA 0.257 45.380 45.100 0.038 0.000 0.793 188 G HN 0.241 nan 8.290 nan 0.000 0.533 189 Q N 1.020 120.767 119.800 -0.088 0.000 2.226 189 Q HA -0.020 4.321 4.340 0.001 0.000 0.204 189 Q C 2.806 178.776 176.000 -0.050 0.000 0.975 189 Q CA 0.928 56.701 55.803 -0.049 0.000 0.866 189 Q CB -0.419 28.349 28.738 0.051 0.000 0.915 189 Q HN 0.415 nan 8.270 nan 0.000 0.440 190 S N 0.543 116.186 115.700 -0.095 0.000 2.399 190 S HA -0.102 4.368 4.470 0.001 0.000 0.231 190 S C 1.753 176.242 174.600 -0.185 0.000 1.022 190 S CA 0.695 58.790 58.200 -0.174 0.000 0.983 190 S CB 0.067 63.088 63.200 -0.299 0.000 0.803 190 S HN 0.293 nan 8.310 nan 0.000 0.480 191 R N 0.956 121.378 120.500 -0.130 0.000 2.081 191 R HA 0.006 4.346 4.340 0.001 0.000 0.235 191 R C 2.248 178.526 176.300 -0.037 0.000 1.131 191 R CA 0.841 56.899 56.100 -0.071 0.000 0.960 191 R CB -1.473 28.856 30.300 0.049 0.000 0.856 191 R HN 0.356 nan 8.270 nan 0.000 0.436 192 V N 1.697 121.601 119.914 -0.016 0.000 2.223 192 V HA -0.214 3.907 4.120 0.001 0.000 0.244 192 V C 2.477 178.555 176.094 -0.025 0.000 1.045 192 V CA 1.779 64.084 62.300 0.008 0.000 1.000 192 V CB -0.502 31.330 31.823 0.014 0.000 0.635 192 V HN 0.162 nan 8.190 nan 0.000 0.445 193 I N -0.310 120.232 120.570 -0.046 0.000 2.315 193 I HA -0.341 3.830 4.170 0.001 0.000 0.251 193 I C 2.579 178.617 176.117 -0.132 0.000 1.125 193 I CA 1.695 62.970 61.300 -0.040 0.000 1.392 193 I CB -0.473 37.506 38.000 -0.035 0.000 1.065 193 I HN 0.471 nan 8.210 nan 0.000 0.424 194 c N 0.689 119.128 118.600 -0.269 0.000 2.446 194 c HA 0.119 4.689 4.570 0.001 0.000 0.279 194 c C 2.101 176.062 174.090 -0.217 0.000 1.366 194 c CA 0.954 57.004 56.329 -0.466 0.000 1.763 194 c CB -1.376 40.876 42.510 -0.430 0.000 1.929 194 c HN 0.798 nan 8.230 nan 0.000 0.509 195 G N -0.734 108.037 108.800 -0.047 0.000 2.157 195 G HA2 -0.145 3.815 3.960 0.001 0.000 0.239 195 G HA3 -0.145 3.815 3.960 0.001 0.000 0.239 195 G C 0.902 175.853 174.900 0.085 0.000 0.982 195 G CA 0.470 45.675 45.100 0.175 0.000 0.650 195 G HN 1.027 nan 8.290 nan 0.000 0.527 196 A N -0.748 122.014 122.820 -0.098 0.000 2.081 196 A HA 0.493 4.813 4.320 0.001 0.000 0.214 196 A C 0.979 178.338 177.584 -0.376 0.000 1.158 196 A CA 1.276 53.202 52.037 -0.186 0.000 0.724 196 A CB 0.029 18.826 19.000 -0.339 0.000 0.826 196 A HN 0.594 nan 8.150 nan 0.000 0.463 197 H N -3.603 115.406 119.070 -0.102 0.000 2.949 197 H HA 0.398 4.954 4.556 0.001 0.000 0.356 197 H C -1.462 173.774 175.328 -0.154 0.000 1.212 197 H CA -1.008 54.983 56.048 -0.095 0.000 1.136 197 H CB 0.868 30.628 29.762 -0.004 0.000 1.869 197 H HN 0.382 nan 8.280 nan 0.000 0.556 198 W N 0.541 121.976 121.300 0.224 0.000 2.509 198 W HA 0.180 4.841 4.660 0.000 0.000 0.351 198 W C 1.641 178.206 176.519 0.076 0.000 1.107 198 W CA -0.420 56.993 57.345 0.113 0.000 1.264 198 W CB 0.929 30.452 29.460 0.105 0.000 1.312 198 W HN 0.595 nan 8.180 nan 0.000 0.608 199 Q N 1.206 121.143 119.800 0.229 0.000 2.152 199 Q HA -0.231 4.110 4.340 0.001 0.000 0.206 199 Q C 2.069 178.157 176.000 0.146 0.000 0.985 199 Q CA 2.794 58.652 55.803 0.092 0.000 0.863 199 Q CB -0.389 28.292 28.738 -0.096 0.000 0.904 199 Q HN 0.516 nan 8.270 nan 0.000 0.422 200 S N -0.724 115.103 115.700 0.212 0.000 2.423 200 S HA -0.116 4.354 4.470 0.001 0.000 0.231 200 S C 1.334 176.105 174.600 0.286 0.000 1.014 200 S CA 1.019 59.360 58.200 0.234 0.000 0.965 200 S CB -0.270 63.057 63.200 0.212 0.000 0.785 200 S HN 0.371 nan 8.310 nan 0.000 0.495 201 D N 1.732 122.322 120.400 0.316 0.000 2.117 201 D HA -0.018 4.622 4.640 0.001 0.000 0.198 201 D C 2.113 178.390 176.300 -0.038 0.000 0.982 201 D CA 1.001 55.131 54.000 0.216 0.000 0.828 201 D CB -0.469 40.504 40.800 0.288 0.000 0.967 201 D HN 0.351 nan 8.370 nan 0.000 0.464 202 V N 1.665 121.553 119.914 -0.043 0.000 2.427 202 V HA -0.172 3.948 4.120 0.001 0.000 0.248 202 V C 1.874 177.909 176.094 -0.099 0.000 1.051 202 V CA 1.501 63.729 62.300 -0.120 0.000 1.048 202 V CB -0.326 31.426 31.823 -0.119 0.000 0.666 202 V HN 0.061 nan 8.190 nan 0.000 0.456 203 D N 0.584 120.966 120.400 -0.030 0.000 2.144 203 D HA -0.126 4.515 4.640 0.001 0.000 0.199 203 D C 2.210 178.524 176.300 0.024 0.000 0.984 203 D CA 1.670 55.665 54.000 -0.008 0.000 0.834 203 D CB -0.161 40.682 40.800 0.070 0.000 0.955 203 D HN 0.457 nan 8.370 nan 0.000 0.465 204 A N 0.810 123.641 122.820 0.019 0.000 1.897 204 A HA 0.037 4.358 4.320 0.001 0.000 0.215 204 A C 2.392 179.978 177.584 0.003 0.000 1.181 204 A CA 1.830 53.864 52.037 -0.004 0.000 0.620 204 A CB -0.984 17.877 19.000 -0.232 0.000 0.821 204 A HN 0.287 nan 8.150 nan 0.000 0.443 205 G N -0.444 108.314 108.800 -0.069 0.000 2.450 205 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 205 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 205 G C 1.754 176.659 174.900 0.009 0.000 1.130 205 G CA 0.971 46.042 45.100 -0.049 0.000 0.760 205 G HN 0.561 nan 8.290 nan 0.000 0.557 206 R N -1.386 119.118 120.500 0.006 0.000 2.092 206 R HA -0.047 4.294 4.340 0.001 0.000 0.231 206 R C 2.265 178.631 176.300 0.110 0.000 1.119 206 R CA 1.139 57.253 56.100 0.023 0.000 0.970 206 R CB -0.411 29.876 30.300 -0.021 0.000 0.864 206 R HN 0.459 nan 8.270 nan 0.000 0.440 207 Y N 0.747 121.062 120.300 0.026 0.000 2.220 207 Y HA -0.160 4.391 4.550 0.001 0.000 0.291 207 Y C 2.052 178.000 175.900 0.081 0.000 1.129 207 Y CA 0.946 59.081 58.100 0.058 0.000 1.161 207 Y CB -0.168 38.352 38.460 0.100 0.000 0.997 207 Y HN -0.236 nan 8.280 nan 0.000 0.522 208 V N -0.292 119.737 119.914 0.193 0.000 2.332 208 V HA -0.301 3.820 4.120 0.001 0.000 0.248 208 V C 2.595 178.716 176.094 0.045 0.000 1.055 208 V CA 1.991 64.392 62.300 0.167 0.000 1.038 208 V CB -1.551 30.369 31.823 0.161 0.000 0.651 208 V HN 0.591 nan 8.190 nan 0.000 0.450 209 G N -0.547 108.267 108.800 0.025 0.000 2.442 209 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 209 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 209 G C 1.732 176.621 174.900 -0.019 0.000 1.141 209 G CA 1.070 46.171 45.100 0.002 0.000 0.763 209 G HN 0.622 nan 8.290 nan 0.000 0.554 210 A N 0.000 122.776 122.820 -0.073 0.000 1.929 210 A HA 0.171 4.491 4.320 0.001 0.000 0.216 210 A C 2.581 180.104 177.584 -0.102 0.000 1.176 210 A CA 1.593 53.582 52.037 -0.081 0.000 0.628 210 A CB -0.486 18.434 19.000 -0.132 0.000 0.816 210 A HN 0.232 nan 8.150 nan 0.000 0.444 211 V N 0.192 119.945 119.914 -0.267 0.000 2.343 211 V HA -0.229 3.891 4.120 0.001 0.000 0.247 211 V C 2.596 178.604 176.094 -0.145 0.000 1.051 211 V CA 2.404 64.518 62.300 -0.309 0.000 1.036 211 V CB -0.632 30.874 31.823 -0.529 0.000 0.654 211 V HN 0.745 nan 8.190 nan 0.000 0.451 212 E N 0.113 120.284 120.200 -0.049 0.000 2.150 212 E HA -0.226 4.125 4.350 0.001 0.000 0.193 212 E C 1.867 178.442 176.600 -0.042 0.000 0.985 212 E CA 1.287 57.684 56.400 -0.005 0.000 0.814 212 E CB -0.431 29.316 29.700 0.077 0.000 0.752 212 E HN 0.536 nan 8.360 nan 0.000 0.466 213 F N 0.529 120.377 119.950 -0.169 0.000 2.186 213 F HA 0.002 4.529 4.527 0.001 0.000 0.299 213 F C 1.979 177.636 175.800 -0.239 0.000 1.090 213 F CA 1.547 59.417 58.000 -0.216 0.000 1.307 213 F CB -0.572 38.338 39.000 -0.150 0.000 1.019 213 F HN 0.115 nan 8.300 nan 0.000 0.489 214 A N 0.239 122.939 122.820 -0.199 0.000 1.968 214 A HA -0.117 4.203 4.320 0.001 0.000 0.217 214 A C 2.159 179.563 177.584 -0.299 0.000 1.169 214 A CA 1.450 53.321 52.037 -0.278 0.000 0.638 214 A CB -0.635 18.274 19.000 -0.152 0.000 0.812 214 A HN 0.374 nan 8.150 nan 0.000 0.446 215 R N 0.370 120.716 120.500 -0.257 0.000 2.075 215 R HA 0.060 4.401 4.340 0.001 0.000 0.232 215 R C 1.758 177.880 176.300 -0.296 0.000 1.126 215 R CA 1.536 57.493 56.100 -0.238 0.000 0.963 215 R CB -1.064 29.113 30.300 -0.205 0.000 0.858 215 R HN 0.469 nan 8.270 nan 0.000 0.435 216 L N 0.734 121.702 121.223 -0.424 0.000 2.127 216 L HA -0.191 4.149 4.340 0.001 0.000 0.211 216 L C 2.223 178.668 176.870 -0.708 0.000 1.089 216 L CA 1.159 55.590 54.840 -0.682 0.000 0.757 216 L CB -0.502 40.820 42.059 -1.229 0.000 0.899 216 L HN 0.260 nan 8.230 nan 0.000 0.434 217 Q N -0.486 118.952 119.800 -0.603 0.000 2.291 217 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 217 Q C 2.104 178.026 176.000 -0.129 0.000 0.976 217 Q CA 1.876 57.497 55.803 -0.303 0.000 0.875 217 Q CB -0.567 27.969 28.738 -0.337 0.000 0.927 217 Q HN 0.642 nan 8.270 nan 0.000 0.450 218 T N -3.134 111.330 114.554 -0.150 0.000 3.086 218 T HA 0.272 4.623 4.350 0.001 0.000 0.250 218 T C 0.834 175.512 174.700 -0.036 0.000 1.074 218 T CA -0.178 61.873 62.100 -0.081 0.000 0.988 218 T CB 0.003 68.816 68.868 -0.091 0.000 0.988 218 T HN 0.010 nan 8.240 nan 0.000 0.530 219 I N 2.483 123.041 120.570 -0.020 0.000 2.307 219 I HA 0.291 4.461 4.170 0.001 0.000 0.289 219 I C -1.720 174.449 176.117 0.087 0.000 1.021 219 I CA -2.787 58.541 61.300 0.046 0.000 1.224 219 I CB 2.051 40.100 38.000 0.081 0.000 1.376 219 I HN -0.111 nan 8.210 nan 0.000 0.470 220 P HA -0.261 nan 4.420 nan 0.000 0.216 220 P C 1.555 178.900 177.300 0.074 0.000 1.157 220 P CA 1.474 64.608 63.100 0.057 0.000 0.880 220 P CB 0.297 32.025 31.700 0.045 0.000 0.791 221 A N -1.423 121.477 122.820 0.133 0.000 1.948 221 A HA -0.235 4.086 4.320 0.001 0.000 0.220 221 A C 2.114 179.805 177.584 0.178 0.000 1.177 221 A CA 1.652 53.809 52.037 0.201 0.000 0.636 221 A CB -1.810 17.384 19.000 0.323 0.000 0.815 221 A HN 0.209 nan 8.150 nan 0.000 0.449 222 F N 0.220 120.083 119.950 -0.146 0.000 2.128 222 F HA -0.127 4.400 4.527 0.001 0.000 0.295 222 F C 2.410 178.055 175.800 -0.259 0.000 1.100 222 F CA 1.904 59.583 58.000 -0.535 0.000 1.260 222 F CB -0.226 38.350 39.000 -0.707 0.000 1.009 222 F HN 0.156 nan 8.300 nan 0.000 0.476 223 Q N 0.991 120.678 119.800 -0.189 0.000 2.135 223 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 223 Q C 2.272 178.135 176.000 -0.230 0.000 0.981 223 Q CA 1.798 57.460 55.803 -0.234 0.000 0.856 223 Q CB -0.609 28.095 28.738 -0.057 0.000 0.902 223 Q HN 0.517 nan 8.270 nan 0.000 0.425 224 K N -0.042 120.281 120.400 -0.129 0.000 2.025 224 K HA -0.102 4.218 4.320 0.001 0.000 0.207 224 K C 2.332 178.875 176.600 -0.096 0.000 1.049 224 K CA 1.402 57.645 56.287 -0.073 0.000 0.933 224 K CB -0.107 32.390 32.500 -0.004 0.000 0.714 224 K HN 0.040 nan 8.250 nan 0.000 0.438 225 S N 0.742 116.380 115.700 -0.104 0.000 2.356 225 S HA -0.154 4.316 4.470 0.001 0.000 0.223 225 S C 1.930 176.413 174.600 -0.196 0.000 1.032 225 S CA 1.274 59.434 58.200 -0.066 0.000 1.005 225 S CB -0.357 62.909 63.200 0.109 0.000 0.867 225 S HN 0.370 nan 8.310 nan 0.000 0.449 226 L N 1.836 122.785 121.223 -0.456 0.000 2.079 226 L HA -0.000 4.340 4.340 0.001 0.000 0.210 226 L C 2.436 179.179 176.870 -0.213 0.000 1.081 226 L CA 2.091 56.674 54.840 -0.427 0.000 0.752 226 L CB -1.097 40.537 42.059 -0.708 0.000 0.896 226 L HN 0.339 nan 8.230 nan 0.000 0.433 227 A N -0.645 122.068 122.820 -0.178 0.000 1.908 227 A HA -0.287 4.033 4.320 0.001 0.000 0.218 227 A C 2.376 179.921 177.584 -0.065 0.000 1.181 227 A CA 2.090 54.068 52.037 -0.099 0.000 0.627 227 A CB -0.619 18.333 19.000 -0.079 0.000 0.818 227 A HN 0.432 nan 8.150 nan 0.000 0.445 228 K N -0.375 119.990 120.400 -0.059 0.000 2.097 228 K HA -0.015 4.306 4.320 0.001 0.000 0.205 228 K C 1.675 178.264 176.600 -0.018 0.000 1.050 228 K CA 1.530 57.800 56.287 -0.027 0.000 0.938 228 K CB -0.509 31.985 32.500 -0.011 0.000 0.718 228 K HN 0.185 nan 8.250 nan 0.000 0.442 229 V N 0.904 120.799 119.914 -0.032 0.000 2.343 229 V HA -0.215 3.906 4.120 0.001 0.000 0.247 229 V C 2.497 178.585 176.094 -0.011 0.000 1.051 229 V CA 2.156 64.449 62.300 -0.012 0.000 1.036 229 V CB -0.526 31.282 31.823 -0.026 0.000 0.654 229 V HN 0.406 nan 8.190 nan 0.000 0.451 230 R N 0.194 120.676 120.500 -0.030 0.000 2.105 230 R HA -0.243 4.097 4.340 0.001 0.000 0.239 230 R C 2.318 178.614 176.300 -0.007 0.000 1.135 230 R CA 2.191 58.281 56.100 -0.018 0.000 0.967 230 R CB -0.297 29.986 30.300 -0.028 0.000 0.861 230 R HN 0.683 nan 8.270 nan 0.000 0.442 231 E N 0.192 120.386 120.200 -0.009 0.000 2.072 231 E HA -0.201 4.149 4.350 0.001 0.000 0.191 231 E C 1.529 178.133 176.600 0.006 0.000 0.985 231 E CA 1.458 57.857 56.400 -0.003 0.000 0.801 231 E CB 0.099 29.796 29.700 -0.005 0.000 0.750 231 E HN 0.528 nan 8.360 nan 0.000 0.452 232 E N 0.391 120.598 120.200 0.011 0.000 2.072 232 E HA -0.139 4.212 4.350 0.001 0.000 0.191 232 E C 2.213 178.828 176.600 0.025 0.000 0.985 232 E CA 0.884 57.296 56.400 0.020 0.000 0.801 232 E CB -0.022 29.696 29.700 0.031 0.000 0.750 232 E HN 0.339 nan 8.360 nan 0.000 0.452 233 L N 0.994 122.232 121.223 0.026 0.000 2.395 233 L HA -0.016 4.324 4.340 0.001 0.000 0.218 233 L C 1.564 178.448 176.870 0.024 0.000 1.130 233 L CA 0.416 55.275 54.840 0.030 0.000 0.826 233 L CB -0.188 41.891 42.059 0.032 0.000 0.941 233 L HN 0.111 nan 8.230 nan 0.000 0.451 234 N N -0.765 117.946 118.700 0.017 0.000 2.236 234 N HA -0.010 4.730 4.740 0.001 0.000 0.196 234 N C 0.096 175.613 175.510 0.012 0.000 1.114 234 N CA 0.101 53.160 53.050 0.014 0.000 0.859 234 N CB 0.406 38.900 38.487 0.010 0.000 0.982 234 N HN 0.178 nan 8.380 nan 0.000 0.493 235 D N 1.830 122.237 120.400 0.013 0.000 2.371 235 D HA 0.016 4.656 4.640 0.001 0.000 0.256 235 D C 1.134 177.441 176.300 0.012 0.000 1.193 235 D CA 0.012 54.019 54.000 0.011 0.000 0.881 235 D CB 0.964 41.771 40.800 0.011 0.000 1.143 235 D HN -0.171 nan 8.370 nan 0.000 0.473 236 K N 3.269 123.674 120.400 0.009 0.000 2.160 236 K HA -0.147 4.174 4.320 0.001 0.000 0.206 236 K C 1.066 177.671 176.600 0.009 0.000 1.047 236 K CA 0.782 57.074 56.287 0.009 0.000 0.930 236 K CB -0.085 32.419 32.500 0.007 0.000 0.720 236 K HN 0.492 nan 8.250 nan 0.000 0.450 237 N N 1.134 119.839 118.700 0.008 0.000 2.550 237 N HA -0.062 4.678 4.740 0.001 0.000 0.186 237 N C 0.730 176.245 175.510 0.009 0.000 1.110 237 N CA 0.535 53.589 53.050 0.007 0.000 0.912 237 N CB 0.069 38.559 38.487 0.004 0.000 0.968 237 N HN 0.245 nan 8.380 nan 0.000 0.448 238 N N -0.153 118.555 118.700 0.014 0.000 2.210 238 N HA 0.153 4.893 4.740 0.001 0.000 0.203 238 N C 0.341 175.866 175.510 0.025 0.000 1.175 238 N CA -0.067 52.994 53.050 0.020 0.000 0.894 238 N CB 1.119 39.620 38.487 0.024 0.000 1.041 238 N HN 0.144 nan 8.380 nan 0.000 0.506 239 L N 1.360 122.596 121.223 0.022 0.000 2.473 239 L HA 0.200 4.541 4.340 0.001 0.000 0.268 239 L C 0.664 177.548 176.870 0.022 0.000 1.215 239 L CA 0.010 54.864 54.840 0.023 0.000 0.823 239 L CB 0.492 42.562 42.059 0.019 0.000 1.099 239 L HN -0.140 nan 8.230 nan 0.000 0.483 240 L N 0.000 121.238 121.223 0.025 0.000 2.949 240 L HA 0.000 4.340 4.340 0.001 0.000 0.249 240 L CA 0.000 54.853 54.840 0.022 0.000 0.813 240 L CB 0.000 42.075 42.059 0.027 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502