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 2azk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIIEFWLEA KATIDRLIEQ FLNSNRDWDL VDISSYILKD GKRFRGTLNM DATA SEQUENCE FFTVALGGDI KDSYGGALAI EILHSASLAL DDIVDLDATR RGDKAAWVVY DATA SEQUENCE GNRKVIFITN YLIPTALRII QTSYGDDALN TSIELEKDTS VGALRDMYDN DATA SEQUENCE SDYIRTIELK TGSLFKLSTV LSAYASKHYN TKQQMLDVGK YLGIIYQVID DATA SEQUENCE DFVDYKTKKV EEIDGSAKQL FKYYREGKLE EYVRSVYLEY KQKYDELISN DATA SEQUENCE IPFQSKYLSE IRSLPEFLAN GLLKEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 S N 1.138 116.862 115.700 0.040 0.000 2.453 2 S HA 0.043 4.514 4.470 0.001 0.000 0.231 2 S C 1.577 176.232 174.600 0.091 0.000 1.005 2 S CA 0.555 58.802 58.200 0.079 0.000 0.949 2 S CB -0.183 63.075 63.200 0.096 0.000 0.774 2 S HN 0.485 nan 8.310 nan 0.000 0.510 3 I N 2.962 123.517 120.570 -0.026 0.000 2.118 3 I HA -0.205 3.965 4.170 0.001 0.000 0.241 3 I C 1.841 177.891 176.117 -0.111 0.000 1.070 3 I CA 1.708 62.894 61.300 -0.190 0.000 1.327 3 I CB -0.817 36.846 38.000 -0.562 0.000 1.034 3 I HN 0.257 nan 8.210 nan 0.000 0.405 4 I N 0.828 121.361 120.570 -0.063 0.000 2.163 4 I HA -0.315 3.856 4.170 0.001 0.000 0.243 4 I C 2.417 178.700 176.117 0.277 0.000 1.085 4 I CA 1.476 62.910 61.300 0.223 0.000 1.347 4 I CB -0.738 37.441 38.000 0.298 0.000 1.044 4 I HN 0.258 nan 8.210 nan 0.000 0.408 5 E N 0.887 121.189 120.200 0.169 0.000 2.058 5 E HA -0.270 4.080 4.350 0.001 0.000 0.194 5 E C 2.154 178.825 176.600 0.118 0.000 0.997 5 E CA 1.681 58.152 56.400 0.119 0.000 0.801 5 E CB -0.418 29.349 29.700 0.111 0.000 0.746 5 E HN 0.437 nan 8.360 nan 0.000 0.450 6 F N 0.944 120.924 119.950 0.049 0.000 2.126 6 F HA -0.231 4.297 4.527 0.001 0.000 0.299 6 F C 2.110 177.946 175.800 0.060 0.000 1.096 6 F CA 1.723 59.758 58.000 0.058 0.000 1.255 6 F CB -0.422 38.638 39.000 0.100 0.000 0.997 6 F HN 0.144 nan 8.300 nan 0.000 0.479 7 W N 0.922 122.118 121.300 -0.172 0.000 2.355 7 W HA -0.205 4.455 4.660 0.001 0.000 0.309 7 W C 1.863 178.217 176.519 -0.275 0.000 1.206 7 W CA 1.572 58.746 57.345 -0.285 0.000 1.284 7 W CB -0.753 28.571 29.460 -0.227 0.000 1.145 7 W HN -0.020 nan 8.180 nan 0.000 0.502 8 L N 1.042 121.953 121.223 -0.520 0.000 2.042 8 L HA -0.219 4.122 4.340 0.001 0.000 0.210 8 L C 2.416 179.000 176.870 -0.478 0.000 1.076 8 L CA 2.557 56.993 54.840 -0.674 0.000 0.749 8 L CB -1.848 39.980 42.059 -0.385 0.000 0.893 8 L HN 0.297 nan 8.230 nan 0.000 0.432 9 E N -0.407 119.578 120.200 -0.359 0.000 2.028 9 E HA -0.155 4.196 4.350 0.001 0.000 0.190 9 E C 2.248 178.622 176.600 -0.376 0.000 0.984 9 E CA 1.047 57.265 56.400 -0.304 0.000 0.800 9 E CB 0.095 29.663 29.700 -0.221 0.000 0.758 9 E HN 0.346 nan 8.360 nan 0.000 0.448 10 A N 2.030 124.527 122.820 -0.538 0.000 1.873 10 A HA -0.301 4.020 4.320 0.001 0.000 0.218 10 A C 2.172 179.556 177.584 -0.333 0.000 1.193 10 A CA 2.228 53.965 52.037 -0.500 0.000 0.629 10 A CB -0.750 17.859 19.000 -0.653 0.000 0.826 10 A HN 0.325 nan 8.150 nan 0.000 0.447 11 K N -0.375 119.802 120.400 -0.371 0.000 2.009 11 K HA -0.138 4.182 4.320 0.001 0.000 0.210 11 K C 2.143 178.588 176.600 -0.259 0.000 1.049 11 K CA 1.596 57.697 56.287 -0.311 0.000 0.929 11 K CB -0.430 31.755 32.500 -0.525 0.000 0.714 11 K HN 0.350 nan 8.250 nan 0.000 0.440 12 A N 0.544 123.188 122.820 -0.293 0.000 1.902 12 A HA -0.140 4.180 4.320 0.001 0.000 0.217 12 A C 2.200 179.665 177.584 -0.197 0.000 1.181 12 A CA 2.226 54.130 52.037 -0.223 0.000 0.623 12 A CB -1.035 17.835 19.000 -0.217 0.000 0.818 12 A HN 0.515 nan 8.150 nan 0.000 0.443 13 T N 0.231 114.646 114.554 -0.233 0.000 2.777 13 T HA -0.048 4.302 4.350 0.001 0.000 0.266 13 T C 1.782 176.326 174.700 -0.260 0.000 1.040 13 T CA 1.375 63.316 62.100 -0.265 0.000 1.141 13 T CB -0.383 68.283 68.868 -0.336 0.000 0.868 13 T HN 0.425 nan 8.240 nan 0.000 0.444 14 I N 1.507 121.945 120.570 -0.220 0.000 2.264 14 I HA -0.190 3.980 4.170 0.001 0.000 0.248 14 I C 2.209 178.263 176.117 -0.105 0.000 1.111 14 I CA 1.192 62.399 61.300 -0.155 0.000 1.382 14 I CB -0.367 37.568 38.000 -0.108 0.000 1.060 14 I HN 0.187 nan 8.210 nan 0.000 0.418 15 D N 0.538 120.876 120.400 -0.105 0.000 2.144 15 D HA -0.150 4.491 4.640 0.001 0.000 0.200 15 D C 2.269 178.531 176.300 -0.063 0.000 0.978 15 D CA 1.010 54.968 54.000 -0.069 0.000 0.833 15 D CB -0.203 40.551 40.800 -0.078 0.000 0.961 15 D HN 0.252 nan 8.370 nan 0.000 0.470 16 R N 0.287 120.731 120.500 -0.093 0.000 2.091 16 R HA -0.041 4.299 4.340 0.001 0.000 0.238 16 R C 2.548 178.814 176.300 -0.057 0.000 1.136 16 R CA 0.689 56.740 56.100 -0.081 0.000 0.959 16 R CB -0.303 29.930 30.300 -0.111 0.000 0.856 16 R HN 0.169 nan 8.270 nan 0.000 0.437 17 L N 0.124 121.300 121.223 -0.079 0.000 2.079 17 L HA -0.210 4.130 4.340 0.001 0.000 0.210 17 L C 2.207 179.115 176.870 0.063 0.000 1.081 17 L CA 1.266 56.087 54.840 -0.032 0.000 0.752 17 L CB -0.420 41.593 42.059 -0.078 0.000 0.896 17 L HN 0.248 nan 8.230 nan 0.000 0.433 18 I N -0.459 120.149 120.570 0.063 0.000 2.361 18 I HA -0.240 3.930 4.170 0.001 0.000 0.251 18 I C 2.340 178.520 176.117 0.105 0.000 1.133 18 I CA 1.202 62.595 61.300 0.155 0.000 1.413 18 I CB -0.236 37.819 38.000 0.092 0.000 1.073 18 I HN 0.333 nan 8.210 nan 0.000 0.424 19 E N 0.588 120.804 120.200 0.026 0.000 2.060 19 E HA -0.184 4.167 4.350 0.001 0.000 0.189 19 E C 2.025 178.610 176.600 -0.026 0.000 0.974 19 E CA 0.703 57.086 56.400 -0.028 0.000 0.808 19 E CB -0.163 29.515 29.700 -0.036 0.000 0.768 19 E HN 0.545 nan 8.360 nan 0.000 0.453 20 Q N -0.091 119.718 119.800 0.016 0.000 2.439 20 Q HA -0.133 4.207 4.340 0.001 0.000 0.211 20 Q C 1.581 177.632 176.000 0.085 0.000 0.978 20 Q CA 1.086 56.907 55.803 0.031 0.000 0.897 20 Q CB -0.108 28.653 28.738 0.038 0.000 0.956 20 Q HN 0.340 nan 8.270 nan 0.000 0.483 21 F N -0.918 119.005 119.950 -0.045 0.000 2.419 21 F HA 0.018 4.545 4.527 0.001 0.000 0.283 21 F C 1.474 177.242 175.800 -0.055 0.000 1.044 21 F CA -0.137 57.839 58.000 -0.039 0.000 1.376 21 F CB 0.121 39.103 39.000 -0.030 0.000 1.131 21 F HN -0.064 nan 8.300 nan 0.000 0.585 22 L N 1.902 122.784 121.223 -0.568 0.000 1.961 22 L HA -0.191 4.150 4.340 0.001 0.000 0.210 22 L C 2.098 178.678 176.870 -0.483 0.000 1.072 22 L CA 1.738 56.177 54.840 -0.667 0.000 0.749 22 L CB -1.412 40.429 42.059 -0.364 0.000 0.889 22 L HN 0.187 nan 8.230 nan 0.000 0.432 23 N N -0.820 117.681 118.700 -0.333 0.000 2.192 23 N HA -0.122 4.619 4.740 0.001 0.000 0.188 23 N C 0.812 176.111 175.510 -0.352 0.000 1.013 23 N CA 1.028 53.870 53.050 -0.348 0.000 0.863 23 N CB -0.316 38.047 38.487 -0.207 0.000 0.990 23 N HN 0.198 nan 8.380 nan 0.000 0.430 24 S N 1.445 117.004 115.700 -0.236 0.000 3.965 24 S HA 0.185 4.656 4.470 0.001 0.000 0.195 24 S C -0.266 174.241 174.600 -0.155 0.000 1.449 24 S CA -0.463 57.657 58.200 -0.135 0.000 0.965 24 S CB -0.323 62.863 63.200 -0.023 0.000 1.459 24 S HN 0.173 nan 8.310 nan 0.000 0.476 25 N N 1.837 120.380 118.700 -0.261 0.000 2.480 25 N HA 0.148 4.889 4.740 0.001 0.000 0.289 25 N C 0.711 176.163 175.510 -0.097 0.000 1.073 25 N CA -0.513 52.419 53.050 -0.197 0.000 0.885 25 N CB 1.346 39.639 38.487 -0.324 0.000 1.421 25 N HN 0.246 nan 8.380 nan 0.000 0.503 26 R N 1.886 122.434 120.500 0.081 0.000 2.200 26 R HA -0.059 4.281 4.340 0.001 0.000 0.234 26 R C -0.902 175.560 176.300 0.269 0.000 1.127 26 R CA 1.052 57.283 56.100 0.218 0.000 0.989 26 R CB 0.054 30.443 30.300 0.148 0.000 0.869 26 R HN 0.496 nan 8.270 nan 0.000 0.459 27 D N 0.636 121.107 120.400 0.119 0.000 2.522 27 D HA -0.012 4.629 4.640 0.001 0.000 0.218 27 D C -0.447 175.890 176.300 0.063 0.000 1.149 27 D CA -0.167 53.878 54.000 0.076 0.000 0.981 27 D CB -0.226 40.548 40.800 -0.043 0.000 1.041 27 D HN 0.201 nan 8.370 nan 0.000 0.518 28 W N 1.863 123.129 121.300 -0.055 0.000 3.441 28 W HA 0.041 4.701 4.660 0.001 0.000 0.361 28 W C 1.147 177.635 176.519 -0.051 0.000 1.184 28 W CA -0.274 57.041 57.345 -0.051 0.000 1.746 28 W CB 0.015 29.454 29.460 -0.036 0.000 0.961 28 W HN 0.346 nan 8.180 nan 0.000 0.787 29 D N -2.091 118.355 120.400 0.077 0.000 2.434 29 D HA -0.017 4.624 4.640 0.001 0.000 0.288 29 D C 1.565 177.842 176.300 -0.039 0.000 1.083 29 D CA 0.233 54.249 54.000 0.028 0.000 0.903 29 D CB -0.606 40.203 40.800 0.014 0.000 1.476 29 D HN 0.236 nan 8.370 nan 0.000 0.502 30 L N 1.307 122.466 121.223 -0.107 0.000 2.554 30 L HA 0.085 4.425 4.340 0.001 0.000 0.226 30 L C 2.280 179.080 176.870 -0.116 0.000 1.137 30 L CA 0.104 54.852 54.840 -0.153 0.000 0.863 30 L CB -0.039 41.824 42.059 -0.327 0.000 0.985 30 L HN -0.114 nan 8.230 nan 0.000 0.451 31 V N -0.385 119.453 119.914 -0.127 0.000 2.427 31 V HA -0.275 3.846 4.120 0.001 0.000 0.248 31 V C 2.280 178.320 176.094 -0.089 0.000 1.051 31 V CA 1.884 64.090 62.300 -0.156 0.000 1.048 31 V CB -0.396 31.285 31.823 -0.237 0.000 0.666 31 V HN 0.513 nan 8.190 nan 0.000 0.456 32 D N 0.199 120.573 120.400 -0.043 0.000 2.077 32 D HA -0.184 4.457 4.640 0.001 0.000 0.193 32 D C 2.174 178.465 176.300 -0.015 0.000 0.989 32 D CA 1.863 55.871 54.000 0.014 0.000 0.831 32 D CB 0.017 40.864 40.800 0.078 0.000 0.979 32 D HN 0.353 nan 8.370 nan 0.000 0.449 33 I N 1.119 121.595 120.570 -0.156 0.000 2.151 33 I HA -0.266 3.904 4.170 0.001 0.000 0.243 33 I C 2.323 178.343 176.117 -0.161 0.000 1.080 33 I CA 1.591 62.617 61.300 -0.457 0.000 1.339 33 I CB -0.575 37.075 38.000 -0.583 0.000 1.039 33 I HN -0.094 nan 8.210 nan 0.000 0.409 34 S N -0.066 115.596 115.700 -0.063 0.000 2.353 34 S HA -0.255 4.216 4.470 0.001 0.000 0.222 34 S C 2.161 176.791 174.600 0.051 0.000 1.035 34 S CA 1.691 59.908 58.200 0.028 0.000 1.025 34 S CB -0.853 62.382 63.200 0.058 0.000 0.902 34 S HN 0.667 nan 8.310 nan 0.000 0.440 35 S N -0.194 115.522 115.700 0.026 0.000 2.407 35 S HA -0.219 4.252 4.470 0.001 0.000 0.235 35 S C 1.574 176.221 174.600 0.078 0.000 1.036 35 S CA 1.477 59.699 58.200 0.037 0.000 1.013 35 S CB -0.462 62.752 63.200 0.024 0.000 0.820 35 S HN 0.622 nan 8.310 nan 0.000 0.476 36 Y N 1.353 121.642 120.300 -0.019 0.000 2.130 36 Y HA 0.012 4.563 4.550 0.001 0.000 0.287 36 Y C 2.073 177.982 175.900 0.015 0.000 1.124 36 Y CA 1.925 60.030 58.100 0.009 0.000 1.118 36 Y CB -0.291 38.175 38.460 0.010 0.000 0.994 36 Y HN 0.241 nan 8.280 nan 0.000 0.497 37 I N 0.001 120.658 120.570 0.145 0.000 2.264 37 I HA -0.336 3.835 4.170 0.001 0.000 0.248 37 I C 1.958 178.092 176.117 0.028 0.000 1.111 37 I CA 1.356 62.705 61.300 0.083 0.000 1.382 37 I CB -0.415 37.643 38.000 0.096 0.000 1.060 37 I HN 0.287 nan 8.210 nan 0.000 0.418 38 L N 0.038 121.285 121.223 0.041 0.000 2.478 38 L HA -0.029 4.311 4.340 0.001 0.000 0.223 38 L C 0.989 177.870 176.870 0.017 0.000 1.140 38 L CA 0.354 55.222 54.840 0.047 0.000 0.842 38 L CB -0.252 41.855 42.059 0.081 0.000 0.953 38 L HN 0.063 nan 8.230 nan 0.000 0.452 39 K N -0.275 120.104 120.400 -0.034 0.000 2.095 39 K HA 0.193 4.513 4.320 0.001 0.000 0.252 39 K C 0.148 176.716 176.600 -0.052 0.000 0.977 39 K CA -0.123 56.135 56.287 -0.049 0.000 0.900 39 K CB 0.843 33.297 32.500 -0.076 0.000 1.060 39 K HN -0.097 nan 8.250 nan 0.000 0.449 40 D N -0.560 119.823 120.400 -0.029 0.000 2.946 40 D HA -0.147 4.493 4.640 0.001 0.000 0.202 40 D C 0.217 176.542 176.300 0.041 0.000 1.068 40 D CA 1.667 55.662 54.000 -0.008 0.000 1.011 40 D CB -1.652 39.130 40.800 -0.031 0.000 1.105 40 D HN 0.656 nan 8.370 nan 0.000 0.425 41 G N 0.129 108.966 108.800 0.063 0.000 2.554 41 G HA2 0.228 4.188 3.960 0.001 0.000 0.238 41 G HA3 0.228 4.188 3.960 0.001 0.000 0.238 41 G C 0.951 175.947 174.900 0.159 0.000 1.259 41 G CA -0.254 44.925 45.100 0.130 0.000 0.843 41 G HN 0.184 nan 8.290 nan 0.000 0.582 42 K N 0.561 121.120 120.400 0.265 0.000 2.418 42 K HA 0.007 4.327 4.320 0.001 0.000 0.195 42 K C 0.464 177.287 176.600 0.371 0.000 1.035 42 K CA -0.129 56.395 56.287 0.395 0.000 1.003 42 K CB 0.096 32.993 32.500 0.662 0.000 0.793 42 K HN 0.373 nan 8.250 nan 0.000 0.494 43 R N -0.219 120.420 120.500 0.232 0.000 3.264 43 R HA -0.206 4.135 4.340 0.001 0.000 0.251 43 R C 0.215 176.615 176.300 0.168 0.000 0.971 43 R CA 0.470 56.648 56.100 0.131 0.000 0.658 43 R CB -3.022 27.311 30.300 0.054 0.000 1.095 43 R HN 0.260 nan 8.270 nan 0.000 0.443 44 F N 0.592 120.560 119.950 0.030 0.000 2.163 44 F HA -0.021 4.507 4.527 0.001 0.000 0.297 44 F C 2.518 178.263 175.800 -0.091 0.000 1.094 44 F CA 1.591 59.580 58.000 -0.019 0.000 1.290 44 F CB -0.009 38.926 39.000 -0.109 0.000 1.017 44 F HN 0.109 nan 8.300 nan 0.000 0.483 45 R N -0.511 119.943 120.500 -0.078 0.000 2.115 45 R HA -0.050 4.291 4.340 0.001 0.000 0.230 45 R C 2.489 178.760 176.300 -0.050 0.000 1.111 45 R CA 1.060 57.020 56.100 -0.233 0.000 0.976 45 R CB -0.958 29.039 30.300 -0.505 0.000 0.870 45 R HN 0.354 nan 8.270 nan 0.000 0.445 46 G N 0.282 109.075 108.800 -0.013 0.000 2.403 46 G HA2 -0.270 3.690 3.960 0.001 0.000 0.216 46 G HA3 -0.270 3.690 3.960 0.001 0.000 0.216 46 G C 1.547 176.515 174.900 0.113 0.000 1.154 46 G CA 1.251 46.376 45.100 0.042 0.000 0.784 46 G HN 0.441 nan 8.290 nan 0.000 0.538 47 T N -0.421 114.207 114.554 0.123 0.000 2.857 47 T HA 0.075 4.426 4.350 0.001 0.000 0.266 47 T C 2.425 177.339 174.700 0.357 0.000 1.048 47 T CA 0.826 63.040 62.100 0.190 0.000 1.139 47 T CB -0.261 68.692 68.868 0.140 0.000 0.874 47 T HN 0.159 nan 8.240 nan 0.000 0.455 48 L N 1.578 122.970 121.223 0.280 0.000 2.083 48 L HA -0.088 4.253 4.340 0.001 0.000 0.209 48 L C 3.120 180.308 176.870 0.530 0.000 1.083 48 L CA 1.666 56.720 54.840 0.357 0.000 0.752 48 L CB -0.747 41.553 42.059 0.400 0.000 0.899 48 L HN 0.510 nan 8.230 nan 0.000 0.433 49 N N 0.699 119.625 118.700 0.376 0.000 2.058 49 N HA -0.222 4.519 4.740 0.001 0.000 0.191 49 N C 1.963 177.681 175.510 0.347 0.000 1.037 49 N CA 1.627 54.876 53.050 0.332 0.000 0.848 49 N CB -0.074 38.525 38.487 0.186 0.000 1.021 49 N HN 0.274 nan 8.380 nan 0.000 0.422 50 M N -0.410 119.397 119.600 0.344 0.000 2.202 50 M HA -0.145 4.335 4.480 0.001 0.000 0.262 50 M C 2.018 178.540 176.300 0.370 0.000 1.063 50 M CA 1.291 56.822 55.300 0.386 0.000 1.097 50 M CB -0.386 32.470 32.600 0.427 0.000 1.382 50 M HN 0.162 nan 8.290 nan 0.000 0.413 51 F N 0.468 120.534 119.950 0.192 0.000 2.084 51 F HA -0.172 4.356 4.527 0.001 0.000 0.296 51 F C 1.754 177.351 175.800 -0.338 0.000 1.111 51 F CA 1.611 59.426 58.000 -0.308 0.000 1.224 51 F CB -0.338 38.425 39.000 -0.396 0.000 0.991 51 F HN -0.086 nan 8.300 nan 0.000 0.471 52 F N 0.535 120.539 119.950 0.090 0.000 2.216 52 F HA -0.171 4.356 4.527 0.001 0.000 0.300 52 F C 2.528 178.310 175.800 -0.031 0.000 1.085 52 F CA 1.770 59.810 58.000 0.066 0.000 1.326 52 F CB -1.445 37.704 39.000 0.249 0.000 1.027 52 F HN -0.096 nan 8.300 nan 0.000 0.497 53 T N -0.540 114.100 114.554 0.143 0.000 2.746 53 T HA -0.137 4.214 4.350 0.001 0.000 0.267 53 T C 2.250 176.903 174.700 -0.077 0.000 1.039 53 T CA 1.421 63.554 62.100 0.056 0.000 1.142 53 T CB -0.525 68.401 68.868 0.096 0.000 0.866 53 T HN 0.047 nan 8.240 nan 0.000 0.444 54 V N 1.514 121.289 119.914 -0.232 0.000 2.379 54 V HA -0.042 4.079 4.120 0.001 0.000 0.245 54 V C 2.827 178.606 176.094 -0.525 0.000 1.044 54 V CA 1.466 63.535 62.300 -0.384 0.000 1.036 54 V CB -1.053 30.420 31.823 -0.584 0.000 0.664 54 V HN 0.502 nan 8.190 nan 0.000 0.453 55 A N -0.730 121.642 122.820 -0.748 0.000 2.178 55 A HA -0.060 4.260 4.320 0.001 0.000 0.218 55 A C 2.098 179.709 177.584 0.046 0.000 1.157 55 A CA 1.324 53.049 52.037 -0.520 0.000 0.689 55 A CB -0.405 18.214 19.000 -0.634 0.000 0.787 55 A HN 0.537 nan 8.150 nan 0.000 0.465 56 L N -2.494 118.696 121.223 -0.054 0.000 2.513 56 L HA 0.244 4.585 4.340 0.001 0.000 0.222 56 L C 1.704 178.391 176.870 -0.305 0.000 1.096 56 L CA 0.728 55.430 54.840 -0.230 0.000 0.857 56 L CB 0.214 42.092 42.059 -0.302 0.000 1.026 56 L HN 0.552 nan 8.230 nan 0.000 0.469 57 G N -0.692 108.034 108.800 -0.123 0.000 2.205 57 G HA2 -0.166 3.795 3.960 0.001 0.000 0.180 57 G HA3 -0.166 3.795 3.960 0.001 0.000 0.180 57 G C 0.502 175.410 174.900 0.014 0.000 1.004 57 G CA -0.340 44.746 45.100 -0.023 0.000 0.670 57 G HN 0.436 nan 8.290 nan 0.000 0.496 58 G N -0.435 108.360 108.800 -0.008 0.000 2.563 58 G HA2 0.514 4.475 3.960 0.001 0.000 0.283 58 G HA3 0.514 4.475 3.960 0.001 0.000 0.283 58 G C -0.926 173.976 174.900 0.004 0.000 1.309 58 G CA -0.022 45.094 45.100 0.026 0.000 1.022 58 G HN 0.132 nan 8.290 nan 0.000 0.501 59 D N -0.195 120.209 120.400 0.006 0.000 2.217 59 D HA 0.217 4.858 4.640 0.001 0.000 0.243 59 D C 1.858 178.136 176.300 -0.037 0.000 1.054 59 D CA -0.524 53.465 54.000 -0.019 0.000 0.838 59 D CB 1.734 42.511 40.800 -0.039 0.000 1.162 59 D HN 0.353 nan 8.370 nan 0.000 0.472 60 I N -0.760 119.803 120.570 -0.010 0.000 2.300 60 I HA -0.373 3.797 4.170 0.001 0.000 0.252 60 I C 1.397 177.342 176.117 -0.287 0.000 1.119 60 I CA 1.216 62.541 61.300 0.042 0.000 1.384 60 I CB -0.448 37.686 38.000 0.223 0.000 1.062 60 I HN 0.111 nan 8.210 nan 0.000 0.426 61 K N 1.399 121.520 120.400 -0.465 0.000 2.113 61 K HA -0.180 4.141 4.320 0.001 0.000 0.208 61 K C 1.461 177.757 176.600 -0.506 0.000 1.047 61 K CA 2.005 57.811 56.287 -0.802 0.000 0.928 61 K CB -0.321 31.949 32.500 -0.383 0.000 0.716 61 K HN 0.471 nan 8.250 nan 0.000 0.446 62 D N -0.436 119.852 120.400 -0.187 0.000 2.363 62 D HA 0.003 4.644 4.640 0.001 0.000 0.226 62 D C 1.146 177.542 176.300 0.160 0.000 1.020 62 D CA 0.627 54.628 54.000 0.002 0.000 0.892 62 D CB 0.391 41.240 40.800 0.081 0.000 0.900 62 D HN 0.058 nan 8.370 nan 0.000 0.531 63 S N -0.202 115.584 115.700 0.143 0.000 2.468 63 S HA -0.036 4.434 4.470 0.001 0.000 0.226 63 S C 1.488 176.298 174.600 0.351 0.000 1.051 63 S CA -0.270 58.102 58.200 0.288 0.000 0.943 63 S CB -0.059 63.309 63.200 0.279 0.000 0.810 63 S HN 0.151 nan 8.310 nan 0.000 0.509 64 Y N 2.509 122.861 120.300 0.086 0.000 2.181 64 Y HA -0.256 4.294 4.550 0.001 0.000 0.279 64 Y C 2.567 178.476 175.900 0.016 0.000 1.228 64 Y CA 0.774 58.897 58.100 0.038 0.000 1.164 64 Y CB -1.555 36.913 38.460 0.014 0.000 0.959 64 Y HN 0.349 nan 8.280 nan 0.000 0.521 65 G N -1.100 107.801 108.800 0.169 0.000 2.394 65 G HA2 -0.084 3.876 3.960 0.001 0.000 0.214 65 G HA3 -0.084 3.876 3.960 0.001 0.000 0.214 65 G C 2.062 177.014 174.900 0.086 0.000 1.176 65 G CA 0.813 45.922 45.100 0.014 0.000 0.786 65 G HN 0.538 nan 8.290 nan 0.000 0.533 66 G N 0.966 109.954 108.800 0.314 0.000 2.395 66 G HA2 0.145 4.106 3.960 0.001 0.000 0.214 66 G HA3 0.145 4.106 3.960 0.001 0.000 0.214 66 G C 2.086 177.065 174.900 0.133 0.000 1.177 66 G CA 1.376 46.663 45.100 0.311 0.000 0.794 66 G HN 0.608 nan 8.290 nan 0.000 0.532 67 A N 0.543 123.451 122.820 0.146 0.000 1.958 67 A HA -0.090 4.230 4.320 0.001 0.000 0.221 67 A C 2.356 179.958 177.584 0.030 0.000 1.178 67 A CA 1.944 54.035 52.037 0.090 0.000 0.642 67 A CB -0.406 18.665 19.000 0.117 0.000 0.816 67 A HN 0.544 nan 8.150 nan 0.000 0.453 68 L N -0.849 120.382 121.223 0.012 0.000 2.068 68 L HA 0.148 4.489 4.340 0.001 0.000 0.204 68 L C 2.626 179.445 176.870 -0.085 0.000 1.076 68 L CA 2.077 56.887 54.840 -0.051 0.000 0.753 68 L CB -0.758 41.247 42.059 -0.089 0.000 0.910 68 L HN 0.281 nan 8.230 nan 0.000 0.439 69 A N 0.021 122.793 122.820 -0.080 0.000 1.940 69 A HA -0.206 4.115 4.320 0.001 0.000 0.219 69 A C 2.245 179.796 177.584 -0.055 0.000 1.176 69 A CA 2.250 54.230 52.037 -0.096 0.000 0.631 69 A CB -0.995 17.969 19.000 -0.059 0.000 0.814 69 A HN 0.561 nan 8.150 nan 0.000 0.446 70 I N -0.382 120.173 120.570 -0.025 0.000 2.142 70 I HA -0.211 3.960 4.170 0.001 0.000 0.240 70 I C 2.337 178.458 176.117 0.007 0.000 1.078 70 I CA 1.394 62.682 61.300 -0.019 0.000 1.343 70 I CB -0.358 37.625 38.000 -0.028 0.000 1.046 70 I HN 0.267 nan 8.210 nan 0.000 0.405 71 E N 0.633 120.839 120.200 0.009 0.000 2.268 71 E HA -0.125 4.226 4.350 0.001 0.000 0.195 71 E C 2.230 178.872 176.600 0.071 0.000 0.995 71 E CA 1.051 57.486 56.400 0.058 0.000 0.836 71 E CB -0.132 29.591 29.700 0.038 0.000 0.763 71 E HN 0.576 nan 8.360 nan 0.000 0.491 72 I N 0.481 121.058 120.570 0.013 0.000 2.353 72 I HA -0.219 3.951 4.170 0.001 0.000 0.248 72 I C 2.259 178.383 176.117 0.012 0.000 1.119 72 I CA 0.691 61.994 61.300 0.005 0.000 1.417 72 I CB -0.096 37.858 38.000 -0.075 0.000 1.078 72 I HN 0.044 nan 8.210 nan 0.000 0.421 73 L N -0.411 120.816 121.223 0.007 0.000 2.095 73 L HA -0.195 4.145 4.340 0.001 0.000 0.204 73 L C 2.710 179.599 176.870 0.031 0.000 1.080 73 L CA 1.079 55.924 54.840 0.007 0.000 0.759 73 L CB -0.830 41.228 42.059 -0.002 0.000 0.914 73 L HN 0.362 nan 8.230 nan 0.000 0.439 74 H N -0.203 118.848 119.070 -0.031 0.000 2.299 74 H HA -0.138 4.418 4.556 0.001 0.000 0.302 74 H C 2.314 177.645 175.328 0.004 0.000 1.078 74 H CA 1.845 57.877 56.048 -0.026 0.000 1.323 74 H CB 0.330 30.066 29.762 -0.044 0.000 1.381 74 H HN 0.188 nan 8.280 nan 0.000 0.498 75 S N 0.464 116.170 115.700 0.010 0.000 2.365 75 S HA -0.196 4.275 4.470 0.001 0.000 0.225 75 S C 2.418 176.985 174.600 -0.055 0.000 1.039 75 S CA 1.192 59.375 58.200 -0.028 0.000 1.033 75 S CB -0.509 62.728 63.200 0.060 0.000 0.887 75 S HN 0.635 nan 8.310 nan 0.000 0.447 76 A N 1.536 124.343 122.820 -0.021 0.000 1.908 76 A HA -0.139 4.182 4.320 0.001 0.000 0.218 76 A C 2.367 179.928 177.584 -0.037 0.000 1.181 76 A CA 2.174 54.206 52.037 -0.007 0.000 0.627 76 A CB -0.988 18.016 19.000 0.007 0.000 0.818 76 A HN 0.661 nan 8.150 nan 0.000 0.445 77 S N -0.186 115.466 115.700 -0.080 0.000 2.402 77 S HA -0.038 4.433 4.470 0.001 0.000 0.229 77 S C 1.886 176.423 174.600 -0.105 0.000 1.021 77 S CA 1.258 59.405 58.200 -0.087 0.000 0.974 77 S CB -0.650 62.495 63.200 -0.091 0.000 0.800 77 S HN 0.451 nan 8.310 nan 0.000 0.484 78 L N 1.217 122.340 121.223 -0.167 0.000 2.056 78 L HA -0.015 4.325 4.340 0.001 0.000 0.207 78 L C 3.203 180.061 176.870 -0.020 0.000 1.078 78 L CA 1.309 56.075 54.840 -0.123 0.000 0.749 78 L CB -0.853 41.103 42.059 -0.172 0.000 0.901 78 L HN 0.491 nan 8.230 nan 0.000 0.433 79 A N -0.262 122.564 122.820 0.011 0.000 2.015 79 A HA -0.108 4.212 4.320 0.001 0.000 0.219 79 A C 2.209 179.829 177.584 0.061 0.000 1.163 79 A CA 1.144 53.234 52.037 0.088 0.000 0.646 79 A CB -0.454 18.611 19.000 0.110 0.000 0.806 79 A HN 0.370 nan 8.150 nan 0.000 0.448 80 L N -0.999 120.223 121.223 -0.003 0.000 2.131 80 L HA -0.105 4.236 4.340 0.001 0.000 0.206 80 L C 1.955 178.780 176.870 -0.076 0.000 1.087 80 L CA 1.034 55.846 54.840 -0.046 0.000 0.767 80 L CB -0.503 41.527 42.059 -0.049 0.000 0.917 80 L HN 0.215 nan 8.230 nan 0.000 0.441 81 D N 0.225 120.592 120.400 -0.055 0.000 2.149 81 D HA -0.191 4.449 4.640 0.001 0.000 0.198 81 D C 1.762 178.022 176.300 -0.066 0.000 0.990 81 D CA 1.143 55.107 54.000 -0.061 0.000 0.839 81 D CB -0.076 40.701 40.800 -0.039 0.000 0.948 81 D HN 0.263 nan 8.370 nan 0.000 0.460 82 D N -0.142 120.248 120.400 -0.018 0.000 2.144 82 D HA -0.064 4.577 4.640 0.001 0.000 0.200 82 D C 2.313 178.438 176.300 -0.292 0.000 0.978 82 D CA 0.345 54.358 54.000 0.023 0.000 0.833 82 D CB -0.130 40.856 40.800 0.312 0.000 0.961 82 D HN 0.293 nan 8.370 nan 0.000 0.470 83 I N 0.724 121.044 120.570 -0.418 0.000 2.179 83 I HA -0.231 3.940 4.170 0.001 0.000 0.242 83 I C 2.433 178.267 176.117 -0.473 0.000 1.088 83 I CA 0.688 61.570 61.300 -0.698 0.000 1.357 83 I CB -0.184 37.565 38.000 -0.418 0.000 1.051 83 I HN -0.109 nan 8.210 nan 0.000 0.409 84 V N 0.585 120.332 119.914 -0.279 0.000 2.261 84 V HA -0.278 3.843 4.120 0.001 0.000 0.246 84 V C 1.603 177.578 176.094 -0.198 0.000 1.047 84 V CA 1.946 64.118 62.300 -0.212 0.000 1.015 84 V CB -0.573 31.151 31.823 -0.164 0.000 0.642 84 V HN 0.402 nan 8.190 nan 0.000 0.446 85 D N -0.401 119.899 120.400 -0.166 0.000 2.340 85 D HA 0.161 4.802 4.640 0.001 0.000 0.220 85 D C 0.769 177.004 176.300 -0.108 0.000 1.039 85 D CA 0.113 54.041 54.000 -0.120 0.000 0.866 85 D CB 0.082 40.834 40.800 -0.080 0.000 0.913 85 D HN 0.346 nan 8.370 nan 0.000 0.523 86 L N 1.227 122.329 121.223 -0.202 0.000 3.632 86 L HA -0.222 4.119 4.340 0.001 0.000 0.510 86 L C -1.081 175.853 176.870 0.107 0.000 1.299 86 L CA 0.438 55.161 54.840 -0.195 0.000 0.829 86 L CB -1.389 40.602 42.059 -0.114 0.000 1.559 86 L HN -0.065 nan 8.230 nan 0.000 0.857 87 D N 1.003 121.538 120.400 0.225 0.000 2.278 87 D HA 0.672 5.313 4.640 0.001 0.000 0.245 87 D C 0.345 176.989 176.300 0.574 0.000 1.052 87 D CA 0.145 54.339 54.000 0.322 0.000 0.834 87 D CB 1.846 42.751 40.800 0.174 0.000 1.194 87 D HN 0.255 nan 8.370 nan 0.000 0.481 88 A N 1.507 124.514 122.820 0.311 0.000 3.064 88 A HA 0.504 4.824 4.320 0.001 0.000 0.339 88 A C 0.354 177.944 177.584 0.011 0.000 1.078 88 A CA -0.503 51.556 52.037 0.036 0.000 0.869 88 A CB 0.248 19.139 19.000 -0.183 0.000 1.067 88 A HN 0.414 nan 8.150 nan 0.000 0.480 89 T N -0.672 113.916 114.554 0.057 0.000 4.898 89 T HA 0.126 4.476 4.350 0.001 0.000 0.313 89 T C -0.133 174.596 174.700 0.048 0.000 0.900 89 T CA -0.380 61.742 62.100 0.035 0.000 0.811 89 T CB -0.582 68.306 68.868 0.033 0.000 0.848 89 T HN 0.599 nan 8.240 nan 0.000 0.377 90 R N 1.631 122.171 120.500 0.066 0.000 2.590 90 R HA 0.572 4.913 4.340 0.001 0.000 0.274 90 R C 0.658 176.971 176.300 0.022 0.000 1.061 90 R CA 0.284 56.421 56.100 0.061 0.000 1.081 90 R CB 0.070 30.424 30.300 0.090 0.000 0.984 90 R HN 0.284 nan 8.270 nan 0.000 0.448 91 R N 2.696 123.211 120.500 0.025 0.000 3.416 91 R HA -0.159 4.182 4.340 0.001 0.000 0.263 91 R C 0.562 176.864 176.300 0.004 0.000 1.053 91 R CA 1.122 57.229 56.100 0.012 0.000 0.705 91 R CB -2.314 27.969 30.300 -0.029 0.000 1.124 91 R HN 1.124 nan 8.270 nan 0.000 0.444 92 G N -0.265 108.545 108.800 0.016 0.000 2.341 92 G HA2 -0.316 3.645 3.960 0.001 0.000 0.292 92 G HA3 -0.316 3.645 3.960 0.001 0.000 0.292 92 G C -0.181 174.720 174.900 0.003 0.000 1.021 92 G CA 0.875 45.983 45.100 0.012 0.000 0.905 92 G HN 0.683 nan 8.290 nan 0.000 0.508 93 D N -1.550 118.851 120.400 0.001 0.000 2.671 93 D HA 0.414 5.054 4.640 0.001 0.000 0.273 93 D C 0.097 176.408 176.300 0.018 0.000 1.264 93 D CA -0.556 53.447 54.000 0.004 0.000 0.788 93 D CB 0.553 41.342 40.800 -0.018 0.000 1.324 93 D HN 0.350 nan 8.370 nan 0.000 0.424 94 K N 0.934 121.356 120.400 0.037 0.000 2.466 94 K HA 0.444 4.764 4.320 0.001 0.000 0.278 94 K C -0.029 176.613 176.600 0.070 0.000 1.048 94 K CA -0.264 56.030 56.287 0.012 0.000 1.088 94 K CB 0.349 32.852 32.500 0.004 0.000 0.884 94 K HN 0.354 nan 8.250 nan 0.000 0.478 95 A N 3.269 126.055 122.820 -0.057 0.000 2.466 95 A HA 0.274 4.595 4.320 0.001 0.000 0.238 95 A C 1.567 179.184 177.584 0.055 0.000 1.074 95 A CA 0.307 52.353 52.037 0.015 0.000 0.774 95 A CB 0.161 19.173 19.000 0.020 0.000 1.015 95 A HN 0.959 nan 8.150 nan 0.000 0.498 96 A N 2.104 125.110 122.820 0.310 0.000 1.884 96 A HA -0.199 4.121 4.320 0.001 0.000 0.219 96 A C 1.950 179.659 177.584 0.208 0.000 1.197 96 A CA 2.248 54.496 52.037 0.352 0.000 0.637 96 A CB -1.126 18.083 19.000 0.349 0.000 0.827 96 A HN 1.345 nan 8.150 nan 0.000 0.450 97 W N 0.406 121.780 121.300 0.123 0.000 2.342 97 W HA -0.103 4.558 4.660 0.001 0.000 0.297 97 W C 1.222 177.781 176.519 0.066 0.000 1.213 97 W CA 1.509 58.904 57.345 0.082 0.000 1.251 97 W CB -1.625 27.861 29.460 0.044 0.000 1.136 97 W HN 0.147 nan 8.180 nan 0.000 0.526 98 V N 1.601 121.015 119.914 -0.833 0.000 3.330 98 V HA -0.222 3.899 4.120 0.001 0.000 0.273 98 V C 1.814 177.699 176.094 -0.348 0.000 1.179 98 V CA 1.406 63.225 62.300 -0.803 0.000 1.174 98 V CB -1.020 30.236 31.823 -0.946 0.000 0.794 98 V HN 0.159 nan 8.190 nan 0.000 0.527 99 V N -2.407 117.379 119.914 -0.213 0.000 3.054 99 V HA 0.123 4.243 4.120 0.001 0.000 0.227 99 V C 1.519 177.454 176.094 -0.266 0.000 1.252 99 V CA 0.388 62.527 62.300 -0.268 0.000 1.279 99 V CB -0.309 31.281 31.823 -0.388 0.000 1.118 99 V HN 0.385 nan 8.190 nan 0.000 0.504 100 Y N 1.601 121.829 120.300 -0.121 0.000 2.466 100 Y HA 0.571 5.122 4.550 0.001 0.000 0.272 100 Y C 1.343 177.259 175.900 0.026 0.000 1.169 100 Y CA 0.395 58.466 58.100 -0.048 0.000 1.285 100 Y CB -0.027 38.410 38.460 -0.039 0.000 1.078 100 Y HN 0.429 nan 8.280 nan 0.000 0.523 101 G N 0.412 109.327 108.800 0.192 0.000 2.631 101 G HA2 -0.263 3.697 3.960 0.001 0.000 0.504 101 G HA3 -0.263 3.697 3.960 0.001 0.000 0.504 101 G C 0.227 175.271 174.900 0.240 0.000 1.306 101 G CA -0.141 45.078 45.100 0.199 0.000 0.897 101 G HN 0.325 nan 8.290 nan 0.000 0.520 102 N N -0.537 118.269 118.700 0.178 0.000 2.300 102 N HA -0.020 4.720 4.740 0.001 0.000 0.179 102 N C 2.427 177.923 175.510 -0.023 0.000 1.016 102 N CA 0.831 53.932 53.050 0.085 0.000 0.876 102 N CB 0.103 38.599 38.487 0.014 0.000 0.979 102 N HN 0.455 nan 8.380 nan 0.000 0.432 103 R N 1.501 121.993 120.500 -0.012 0.000 2.060 103 R HA 0.026 4.367 4.340 0.001 0.000 0.225 103 R C 2.008 178.271 176.300 -0.062 0.000 1.155 103 R CA 0.999 57.007 56.100 -0.153 0.000 0.930 103 R CB -0.195 30.178 30.300 0.122 0.000 0.829 103 R HN 0.083 nan 8.270 nan 0.000 0.433 104 K N 0.360 120.883 120.400 0.205 0.000 2.049 104 K HA -0.237 4.084 4.320 0.001 0.000 0.219 104 K C 2.100 178.778 176.600 0.131 0.000 1.056 104 K CA 2.301 58.739 56.287 0.251 0.000 0.946 104 K CB -0.584 32.060 32.500 0.240 0.000 0.723 104 K HN 0.017 nan 8.250 nan 0.000 0.453 105 V N 1.648 121.616 119.914 0.090 0.000 2.282 105 V HA -0.298 3.823 4.120 0.001 0.000 0.249 105 V C 2.276 178.383 176.094 0.023 0.000 1.057 105 V CA 1.975 64.313 62.300 0.063 0.000 1.032 105 V CB -0.502 31.399 31.823 0.131 0.000 0.645 105 V HN 0.306 nan 8.190 nan 0.000 0.447 106 I N -1.089 119.437 120.570 -0.074 0.000 2.142 106 I HA -0.234 3.936 4.170 0.001 0.000 0.240 106 I C 2.402 178.470 176.117 -0.082 0.000 1.078 106 I CA 1.802 63.012 61.300 -0.150 0.000 1.343 106 I CB -0.440 37.363 38.000 -0.328 0.000 1.046 106 I HN 0.197 nan 8.210 nan 0.000 0.405 107 F N 0.518 120.500 119.950 0.053 0.000 2.091 107 F HA -0.281 4.246 4.527 0.001 0.000 0.299 107 F C 2.418 178.269 175.800 0.085 0.000 1.103 107 F CA 1.254 59.288 58.000 0.058 0.000 1.228 107 F CB -0.888 38.135 39.000 0.039 0.000 0.984 107 F HN 0.005 nan 8.300 nan 0.000 0.477 108 I N -0.282 120.439 120.570 0.252 0.000 2.208 108 I HA -0.293 3.878 4.170 0.001 0.000 0.245 108 I C 2.390 178.653 176.117 0.244 0.000 1.097 108 I CA 1.640 63.067 61.300 0.212 0.000 1.363 108 I CB -1.786 36.280 38.000 0.109 0.000 1.051 108 I HN 0.170 nan 8.210 nan 0.000 0.413 109 T N 1.443 116.089 114.554 0.153 0.000 2.708 109 T HA -0.131 4.219 4.350 0.001 0.000 0.266 109 T C 1.538 176.307 174.700 0.114 0.000 1.037 109 T CA 1.282 63.444 62.100 0.104 0.000 1.146 109 T CB -0.227 68.670 68.868 0.047 0.000 0.865 109 T HN 0.269 nan 8.240 nan 0.000 0.435 110 N N 0.275 119.063 118.700 0.145 0.000 2.609 110 N HA -0.032 4.708 4.740 0.001 0.000 0.190 110 N C 0.984 176.605 175.510 0.186 0.000 1.157 110 N CA 0.498 53.636 53.050 0.147 0.000 0.918 110 N CB -0.078 38.516 38.487 0.179 0.000 0.978 110 N HN 0.601 nan 8.380 nan 0.000 0.448 111 Y N -0.035 120.316 120.300 0.085 0.000 2.609 111 Y HA 0.273 4.823 4.550 0.001 0.000 0.281 111 Y C 1.836 177.780 175.900 0.074 0.000 1.132 111 Y CA 0.139 58.286 58.100 0.078 0.000 1.264 111 Y CB -0.227 38.283 38.460 0.084 0.000 1.325 111 Y HN -0.157 nan 8.280 nan 0.000 0.514 112 L N 0.354 121.527 121.223 -0.084 0.000 2.131 112 L HA -0.206 4.135 4.340 0.001 0.000 0.210 112 L C 2.060 178.827 176.870 -0.171 0.000 1.092 112 L CA 0.754 55.496 54.840 -0.163 0.000 0.759 112 L CB -0.598 41.486 42.059 0.043 0.000 0.903 112 L HN 0.291 nan 8.230 nan 0.000 0.435 113 I N 0.621 121.136 120.570 -0.091 0.000 2.058 113 I HA -0.170 4.001 4.170 0.001 0.000 0.235 113 I C 0.054 176.108 176.117 -0.105 0.000 1.053 113 I CA 1.649 62.905 61.300 -0.073 0.000 1.313 113 I CB -2.861 35.124 38.000 -0.026 0.000 1.039 113 I HN 0.183 nan 8.210 nan 0.000 0.396 114 P HA -0.153 nan 4.420 nan 0.000 0.217 114 P C 1.643 178.860 177.300 -0.139 0.000 1.148 114 P CA 1.807 64.854 63.100 -0.089 0.000 0.828 114 P CB -0.290 31.382 31.700 -0.047 0.000 0.783 115 T N 0.153 114.557 114.554 -0.251 0.000 2.701 115 T HA -0.059 4.291 4.350 0.001 0.000 0.263 115 T C 2.099 176.670 174.700 -0.215 0.000 1.040 115 T CA 1.794 63.731 62.100 -0.270 0.000 1.147 115 T CB -0.913 67.697 68.868 -0.430 0.000 0.865 115 T HN 0.096 nan 8.240 nan 0.000 0.426 116 A N 1.387 124.083 122.820 -0.208 0.000 1.917 116 A HA -0.077 4.244 4.320 0.001 0.000 0.219 116 A C 2.318 179.829 177.584 -0.122 0.000 1.182 116 A CA 1.415 53.348 52.037 -0.172 0.000 0.633 116 A CB -0.982 17.942 19.000 -0.126 0.000 0.819 116 A HN 0.489 nan 8.150 nan 0.000 0.448 117 L N -1.467 119.698 121.223 -0.097 0.000 2.012 117 L HA -0.222 4.119 4.340 0.001 0.000 0.210 117 L C 2.791 179.621 176.870 -0.066 0.000 1.073 117 L CA 1.837 56.637 54.840 -0.067 0.000 0.748 117 L CB -0.534 41.494 42.059 -0.051 0.000 0.891 117 L HN 0.394 nan 8.230 nan 0.000 0.431 118 R N 1.051 121.505 120.500 -0.076 0.000 2.080 118 R HA -0.175 4.166 4.340 0.001 0.000 0.236 118 R C 2.100 178.352 176.300 -0.081 0.000 1.137 118 R CA 1.789 57.849 56.100 -0.066 0.000 0.943 118 R CB -0.777 29.486 30.300 -0.060 0.000 0.846 118 R HN 0.254 nan 8.270 nan 0.000 0.431 119 I N 0.060 120.563 120.570 -0.113 0.000 2.194 119 I HA -0.336 3.835 4.170 0.001 0.000 0.246 119 I C 2.214 178.258 176.117 -0.121 0.000 1.093 119 I CA 1.595 62.814 61.300 -0.136 0.000 1.355 119 I CB -0.333 37.551 38.000 -0.193 0.000 1.046 119 I HN 0.196 nan 8.210 nan 0.000 0.413 120 I N 0.479 121.008 120.570 -0.068 0.000 2.163 120 I HA -0.314 3.856 4.170 0.001 0.000 0.240 120 I C 2.774 178.894 176.117 0.004 0.000 1.081 120 I CA 1.676 62.989 61.300 0.022 0.000 1.353 120 I CB -0.449 37.569 38.000 0.029 0.000 1.054 120 I HN 0.337 nan 8.210 nan 0.000 0.407 121 Q N 0.348 120.131 119.800 -0.028 0.000 2.119 121 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 121 Q C 1.903 177.869 176.000 -0.056 0.000 0.972 121 Q CA 2.232 58.020 55.803 -0.025 0.000 0.847 121 Q CB -1.167 27.557 28.738 -0.023 0.000 0.903 121 Q HN 0.202 nan 8.270 nan 0.000 0.433 122 T N 0.171 114.674 114.554 -0.085 0.000 2.822 122 T HA -0.120 4.230 4.350 0.001 0.000 0.270 122 T C 1.275 175.881 174.700 -0.157 0.000 1.064 122 T CA 1.569 63.611 62.100 -0.098 0.000 1.131 122 T CB -0.287 68.524 68.868 -0.095 0.000 0.858 122 T HN 0.667 nan 8.240 nan 0.000 0.483 123 S N -1.480 114.051 115.700 -0.282 0.000 2.629 123 S HA 0.317 4.788 4.470 0.001 0.000 0.236 123 S C 0.840 175.077 174.600 -0.605 0.000 1.010 123 S CA -0.658 57.250 58.200 -0.486 0.000 0.981 123 S CB 0.043 62.824 63.200 -0.698 0.000 0.919 123 S HN 0.625 nan 8.310 nan 0.000 0.514 124 Y N 1.263 121.539 120.300 -0.040 0.000 2.460 124 Y HA 0.497 5.048 4.550 0.001 0.000 0.276 124 Y C 1.188 177.086 175.900 -0.003 0.000 1.119 124 Y CA -0.037 58.044 58.100 -0.031 0.000 1.181 124 Y CB 1.226 39.592 38.460 -0.158 0.000 1.304 124 Y HN 0.501 nan 8.280 nan 0.000 0.536 125 G N 0.696 109.555 108.800 0.097 0.000 2.497 125 G HA2 -0.182 3.778 3.960 0.001 0.000 0.686 125 G HA3 -0.182 3.778 3.960 0.001 0.000 0.686 125 G C -0.738 174.186 174.900 0.040 0.000 1.288 125 G CA -0.237 44.901 45.100 0.064 0.000 0.899 125 G HN 0.010 nan 8.290 nan 0.000 0.608 126 D N -0.505 119.914 120.400 0.032 0.000 2.178 126 D HA -0.068 4.572 4.640 0.001 0.000 0.201 126 D C 1.823 178.150 176.300 0.046 0.000 0.980 126 D CA 1.613 55.628 54.000 0.025 0.000 0.842 126 D CB -0.082 40.730 40.800 0.020 0.000 0.948 126 D HN 0.570 nan 8.370 nan 0.000 0.472 127 D N 0.306 120.762 120.400 0.094 0.000 2.117 127 D HA -0.105 4.536 4.640 0.001 0.000 0.197 127 D C 2.015 178.415 176.300 0.167 0.000 0.987 127 D CA 1.554 55.657 54.000 0.171 0.000 0.829 127 D CB 0.056 40.999 40.800 0.239 0.000 0.961 127 D HN 0.093 nan 8.370 nan 0.000 0.460 128 A N 0.036 122.855 122.820 -0.001 0.000 1.883 128 A HA -0.138 4.182 4.320 0.001 0.000 0.217 128 A C 2.121 179.596 177.584 -0.181 0.000 1.186 128 A CA 1.419 53.174 52.037 -0.470 0.000 0.624 128 A CB -1.009 17.598 19.000 -0.655 0.000 0.822 128 A HN 0.386 nan 8.150 nan 0.000 0.444 129 L N 0.675 121.852 121.223 -0.076 0.000 1.955 129 L HA -0.232 4.109 4.340 0.001 0.000 0.213 129 L C 2.029 178.888 176.870 -0.018 0.000 1.072 129 L CA 2.490 57.306 54.840 -0.040 0.000 0.755 129 L CB -0.907 41.141 42.059 -0.018 0.000 0.888 129 L HN 0.397 nan 8.230 nan 0.000 0.432 130 N N -0.921 117.784 118.700 0.009 0.000 2.132 130 N HA -0.203 4.538 4.740 0.001 0.000 0.191 130 N C 1.673 177.200 175.510 0.027 0.000 1.015 130 N CA 2.069 55.133 53.050 0.023 0.000 0.864 130 N CB -0.533 37.979 38.487 0.042 0.000 1.006 130 N HN 0.495 nan 8.380 nan 0.000 0.430 131 T N 0.507 115.084 114.554 0.038 0.000 2.821 131 T HA -0.027 4.324 4.350 0.001 0.000 0.267 131 T C 2.150 176.853 174.700 0.005 0.000 1.046 131 T CA 1.047 63.173 62.100 0.043 0.000 1.139 131 T CB -0.125 68.799 68.868 0.093 0.000 0.871 131 T HN 0.223 nan 8.240 nan 0.000 0.454 132 S N 1.119 116.806 115.700 -0.023 0.000 2.368 132 S HA 0.070 4.541 4.470 0.001 0.000 0.224 132 S C 2.014 176.605 174.600 -0.016 0.000 1.029 132 S CA 0.755 58.936 58.200 -0.031 0.000 0.988 132 S CB -0.320 62.851 63.200 -0.048 0.000 0.838 132 S HN 0.439 nan 8.310 nan 0.000 0.462 133 I N 1.354 121.919 120.570 -0.009 0.000 2.394 133 I HA -0.135 4.036 4.170 0.001 0.000 0.251 133 I C 2.616 178.734 176.117 0.003 0.000 1.136 133 I CA 1.106 62.404 61.300 -0.003 0.000 1.425 133 I CB -0.267 37.733 38.000 0.000 0.000 1.079 133 I HN 0.253 nan 8.210 nan 0.000 0.425 134 E N 1.798 122.002 120.200 0.007 0.000 2.072 134 E HA -0.174 4.176 4.350 0.001 0.000 0.191 134 E C 2.122 178.726 176.600 0.006 0.000 0.985 134 E CA 1.491 57.897 56.400 0.010 0.000 0.801 134 E CB -0.307 29.402 29.700 0.016 0.000 0.750 134 E HN 0.423 nan 8.360 nan 0.000 0.452 135 L N 0.291 121.515 121.223 0.003 0.000 2.093 135 L HA -0.087 4.253 4.340 0.001 0.000 0.208 135 L C 2.543 179.414 176.870 0.002 0.000 1.085 135 L CA 1.365 56.206 54.840 0.001 0.000 0.755 135 L CB -0.427 41.631 42.059 -0.002 0.000 0.904 135 L HN 0.192 nan 8.230 nan 0.000 0.435 136 E N 0.901 121.100 120.200 -0.001 0.000 2.110 136 E HA -0.256 4.095 4.350 0.001 0.000 0.193 136 E C 2.137 178.738 176.600 0.002 0.000 0.988 136 E CA 1.403 57.802 56.400 -0.002 0.000 0.804 136 E CB -0.042 29.654 29.700 -0.006 0.000 0.745 136 E HN 0.201 nan 8.360 nan 0.000 0.458 137 K N 0.033 120.435 120.400 0.004 0.000 2.103 137 K HA -0.141 4.180 4.320 0.001 0.000 0.204 137 K C 1.230 177.835 176.600 0.007 0.000 1.052 137 K CA 1.438 57.729 56.287 0.007 0.000 0.945 137 K CB -0.088 32.417 32.500 0.009 0.000 0.722 137 K HN 0.081 nan 8.250 nan 0.000 0.443 138 D N 0.341 120.745 120.400 0.007 0.000 2.117 138 D HA -0.114 4.527 4.640 0.001 0.000 0.197 138 D C 1.688 177.992 176.300 0.006 0.000 0.987 138 D CA 1.384 55.388 54.000 0.007 0.000 0.829 138 D CB -0.306 40.497 40.800 0.006 0.000 0.961 138 D HN 0.220 nan 8.370 nan 0.000 0.460 139 T N -0.091 114.467 114.554 0.007 0.000 2.746 139 T HA -0.163 4.187 4.350 0.001 0.000 0.267 139 T C 2.077 176.778 174.700 0.002 0.000 1.039 139 T CA 1.781 63.885 62.100 0.007 0.000 1.142 139 T CB -0.352 68.521 68.868 0.008 0.000 0.866 139 T HN 0.230 nan 8.240 nan 0.000 0.444 140 S N 0.991 116.692 115.700 0.002 0.000 2.399 140 S HA -0.094 4.377 4.470 0.001 0.000 0.231 140 S C 2.112 176.715 174.600 0.005 0.000 1.022 140 S CA 1.056 59.257 58.200 0.002 0.000 0.983 140 S CB -0.751 62.452 63.200 0.005 0.000 0.803 140 S HN 0.297 nan 8.310 nan 0.000 0.480 141 V N 2.105 122.023 119.914 0.008 0.000 2.302 141 V HA 0.060 4.180 4.120 0.001 0.000 0.243 141 V C 3.012 179.111 176.094 0.008 0.000 1.036 141 V CA 1.675 63.982 62.300 0.012 0.000 1.020 141 V CB -1.694 30.137 31.823 0.013 0.000 0.657 141 V HN 0.629 nan 8.190 nan 0.000 0.453 142 G N -0.074 108.727 108.800 0.002 0.000 2.505 142 G HA2 -0.311 3.650 3.960 0.001 0.000 0.220 142 G HA3 -0.311 3.650 3.960 0.001 0.000 0.220 142 G C 1.756 176.648 174.900 -0.014 0.000 1.145 142 G CA 1.349 46.445 45.100 -0.006 0.000 0.761 142 G HN 0.621 nan 8.290 nan 0.000 0.571 143 A N 0.415 123.226 122.820 -0.016 0.000 1.902 143 A HA 0.047 4.367 4.320 0.001 0.000 0.217 143 A C 2.393 179.949 177.584 -0.046 0.000 1.181 143 A CA 1.778 53.795 52.037 -0.034 0.000 0.623 143 A CB -0.434 18.546 19.000 -0.032 0.000 0.818 143 A HN 0.591 nan 8.150 nan 0.000 0.443 144 L N -0.336 120.878 121.223 -0.015 0.000 2.017 144 L HA -0.136 4.205 4.340 0.001 0.000 0.208 144 L C 2.438 179.314 176.870 0.011 0.000 1.073 144 L CA 2.056 56.903 54.840 0.011 0.000 0.745 144 L CB -0.437 41.654 42.059 0.053 0.000 0.894 144 L HN 0.323 nan 8.230 nan 0.000 0.432 145 R N -0.356 120.153 120.500 0.016 0.000 2.081 145 R HA -0.189 4.151 4.340 0.001 0.000 0.235 145 R C 2.019 178.317 176.300 -0.002 0.000 1.131 145 R CA 1.573 57.689 56.100 0.026 0.000 0.960 145 R CB -0.669 29.646 30.300 0.025 0.000 0.856 145 R HN 0.510 nan 8.270 nan 0.000 0.436 146 D N -0.316 120.065 120.400 -0.032 0.000 2.265 146 D HA -0.164 4.476 4.640 0.001 0.000 0.208 146 D C 1.710 177.951 176.300 -0.098 0.000 0.977 146 D CA 1.006 54.978 54.000 -0.045 0.000 0.871 146 D CB 0.241 41.010 40.800 -0.050 0.000 0.925 146 D HN 0.048 nan 8.370 nan 0.000 0.485 147 M N -1.302 118.184 119.600 -0.191 0.000 2.691 147 M HA 0.034 4.515 4.480 0.001 0.000 0.261 147 M C 0.692 176.696 176.300 -0.493 0.000 1.227 147 M CA 0.935 55.978 55.300 -0.428 0.000 1.197 147 M CB 0.039 32.226 32.600 -0.688 0.000 1.294 147 M HN 0.098 nan 8.290 nan 0.000 0.508 148 Y N -1.008 119.296 120.300 0.006 0.000 2.740 148 Y HA 0.180 4.730 4.550 0.001 0.000 0.257 148 Y C 1.205 177.116 175.900 0.019 0.000 1.064 148 Y CA -0.364 57.741 58.100 0.008 0.000 1.351 148 Y CB -0.603 37.858 38.460 0.002 0.000 1.439 148 Y HN 0.036 nan 8.280 nan 0.000 0.488 149 D N 1.797 122.307 120.400 0.184 0.000 2.941 149 D HA -0.055 4.585 4.640 0.001 0.000 0.236 149 D C -0.712 175.644 176.300 0.093 0.000 1.147 149 D CA 0.150 54.221 54.000 0.117 0.000 0.975 149 D CB -1.258 39.597 40.800 0.092 0.000 1.162 149 D HN 0.351 nan 8.370 nan 0.000 0.444 150 N N 0.744 119.503 118.700 0.098 0.000 2.394 150 N HA -0.005 4.736 4.740 0.001 0.000 0.288 150 N C -0.789 174.787 175.510 0.111 0.000 1.272 150 N CA 0.189 53.301 53.050 0.103 0.000 1.004 150 N CB 0.314 38.864 38.487 0.104 0.000 1.393 150 N HN 0.006 nan 8.380 nan 0.000 0.488 151 S N 1.890 117.657 115.700 0.112 0.000 2.543 151 S HA 0.147 4.617 4.470 0.001 0.000 0.274 151 S C -1.553 173.119 174.600 0.120 0.000 1.149 151 S CA -0.695 57.572 58.200 0.111 0.000 0.866 151 S CB 1.128 64.378 63.200 0.084 0.000 1.111 151 S HN 0.656 nan 8.310 nan 0.000 0.457 152 D N 2.265 122.750 120.400 0.141 0.000 2.990 152 D HA -0.197 4.444 4.640 0.001 0.000 0.245 152 D C 0.208 176.613 176.300 0.175 0.000 1.120 152 D CA 0.974 55.063 54.000 0.148 0.000 0.838 152 D CB -1.334 39.527 40.800 0.101 0.000 1.000 152 D HN 0.705 nan 8.370 nan 0.000 0.420 153 Y N 2.470 122.839 120.300 0.115 0.000 2.069 153 Y HA -0.308 4.242 4.550 0.001 0.000 0.278 153 Y C 2.091 178.064 175.900 0.122 0.000 1.175 153 Y CA 2.404 60.582 58.100 0.130 0.000 1.134 153 Y CB -0.165 38.400 38.460 0.176 0.000 0.965 153 Y HN 0.430 nan 8.280 nan 0.000 0.498 154 I N 0.250 120.911 120.570 0.151 0.000 2.127 154 I HA -0.295 3.875 4.170 0.001 0.000 0.241 154 I C 2.495 178.584 176.117 -0.047 0.000 1.075 154 I CA 2.007 63.327 61.300 0.035 0.000 1.334 154 I CB -1.566 36.548 38.000 0.189 0.000 1.040 154 I HN 0.208 nan 8.210 nan 0.000 0.405 155 R N 1.030 121.542 120.500 0.020 0.000 2.120 155 R HA -0.128 4.213 4.340 0.001 0.000 0.234 155 R C 2.207 178.488 176.300 -0.032 0.000 1.123 155 R CA 1.976 58.080 56.100 0.006 0.000 0.975 155 R CB -0.508 29.816 30.300 0.040 0.000 0.866 155 R HN 0.350 nan 8.270 nan 0.000 0.446 156 T N 1.378 115.899 114.554 -0.055 0.000 2.732 156 T HA -0.069 4.281 4.350 0.001 0.000 0.261 156 T C 1.726 176.352 174.700 -0.123 0.000 1.040 156 T CA 1.543 63.601 62.100 -0.070 0.000 1.145 156 T CB -0.286 68.550 68.868 -0.053 0.000 0.866 156 T HN 0.508 nan 8.240 nan 0.000 0.427 157 I N 0.201 120.623 120.570 -0.247 0.000 2.614 157 I HA 0.002 4.172 4.170 0.001 0.000 0.258 157 I C 2.437 178.471 176.117 -0.139 0.000 1.189 157 I CA 1.468 62.628 61.300 -0.234 0.000 1.462 157 I CB -0.440 37.315 38.000 -0.410 0.000 1.092 157 I HN 0.208 nan 8.210 nan 0.000 0.442 158 E N 1.965 122.084 120.200 -0.134 0.000 2.047 158 E HA -0.187 4.164 4.350 0.001 0.000 0.191 158 E C 2.310 178.883 176.600 -0.044 0.000 0.987 158 E CA 1.356 57.700 56.400 -0.094 0.000 0.799 158 E CB -0.053 29.598 29.700 -0.082 0.000 0.752 158 E HN 0.640 nan 8.360 nan 0.000 0.449 159 L N 0.582 121.783 121.223 -0.037 0.000 2.056 159 L HA -0.155 4.185 4.340 0.001 0.000 0.207 159 L C 2.869 179.738 176.870 -0.002 0.000 1.078 159 L CA 1.274 56.106 54.840 -0.014 0.000 0.749 159 L CB -0.315 41.737 42.059 -0.011 0.000 0.901 159 L HN 0.107 nan 8.230 nan 0.000 0.433 160 K N -0.861 119.533 120.400 -0.010 0.000 2.044 160 K HA -0.083 4.238 4.320 0.001 0.000 0.204 160 K C 1.939 178.565 176.600 0.043 0.000 1.045 160 K CA 1.611 57.902 56.287 0.007 0.000 0.951 160 K CB 0.160 32.656 32.500 -0.008 0.000 0.738 160 K HN 0.147 nan 8.250 nan 0.000 0.443 161 T N -0.625 113.962 114.554 0.055 0.000 3.021 161 T HA 0.044 4.395 4.350 0.001 0.000 0.245 161 T C 1.689 176.510 174.700 0.202 0.000 1.028 161 T CA 0.765 62.950 62.100 0.142 0.000 1.139 161 T CB -0.042 68.922 68.868 0.160 0.000 0.884 161 T HN 0.427 nan 8.240 nan 0.000 0.457 162 G N 1.623 110.473 108.800 0.082 0.000 2.450 162 G HA2 -0.201 3.759 3.960 0.001 0.000 0.220 162 G HA3 -0.201 3.759 3.960 0.001 0.000 0.220 162 G C 1.791 176.775 174.900 0.140 0.000 1.130 162 G CA 1.249 46.394 45.100 0.076 0.000 0.760 162 G HN 0.494 nan 8.290 nan 0.000 0.557 163 S N 0.624 116.375 115.700 0.085 0.000 2.359 163 S HA -0.179 4.292 4.470 0.001 0.000 0.223 163 S C 2.052 176.691 174.600 0.066 0.000 1.039 163 S CA 1.319 59.553 58.200 0.057 0.000 1.042 163 S CB -0.418 62.801 63.200 0.031 0.000 0.915 163 S HN 0.250 nan 8.310 nan 0.000 0.439 164 L N 0.506 121.772 121.223 0.072 0.000 2.456 164 L HA 0.204 4.544 4.340 0.001 0.000 0.224 164 L C 1.508 178.331 176.870 -0.080 0.000 1.148 164 L CA 1.151 55.987 54.840 -0.006 0.000 0.825 164 L CB -0.677 41.370 42.059 -0.019 0.000 0.937 164 L HN 0.153 nan 8.230 nan 0.000 0.450 165 F N -0.237 119.690 119.950 -0.039 0.000 2.149 165 F HA -0.089 4.438 4.527 0.001 0.000 0.294 165 F C 2.261 178.034 175.800 -0.045 0.000 1.095 165 F CA 1.261 59.235 58.000 -0.044 0.000 1.276 165 F CB -0.162 38.806 39.000 -0.053 0.000 1.023 165 F HN -0.032 nan 8.300 nan 0.000 0.480 166 K N -0.111 120.362 120.400 0.121 0.000 2.103 166 K HA -0.216 4.105 4.320 0.001 0.000 0.207 166 K C 1.886 178.480 176.600 -0.011 0.000 1.048 166 K CA 1.447 57.745 56.287 0.018 0.000 0.930 166 K CB -0.568 31.928 32.500 -0.006 0.000 0.716 166 K HN 0.147 nan 8.250 nan 0.000 0.444 167 L N 1.223 122.439 121.223 -0.011 0.000 2.017 167 L HA -0.168 4.173 4.340 0.001 0.000 0.208 167 L C 1.999 178.844 176.870 -0.041 0.000 1.073 167 L CA 1.830 56.651 54.840 -0.033 0.000 0.745 167 L CB -0.714 41.322 42.059 -0.038 0.000 0.894 167 L HN 0.006 nan 8.230 nan 0.000 0.432 168 S N -0.899 114.773 115.700 -0.046 0.000 2.370 168 S HA -0.206 4.264 4.470 0.001 0.000 0.226 168 S C 1.797 176.408 174.600 0.018 0.000 1.033 168 S CA 1.873 60.059 58.200 -0.024 0.000 1.011 168 S CB -0.695 62.461 63.200 -0.074 0.000 0.852 168 S HN 0.803 nan 8.310 nan 0.000 0.457 169 T N -0.191 114.348 114.554 -0.024 0.000 2.809 169 T HA 0.091 4.441 4.350 0.001 0.000 0.260 169 T C 1.791 176.427 174.700 -0.107 0.000 1.039 169 T CA 0.862 62.878 62.100 -0.139 0.000 1.141 169 T CB -0.852 67.843 68.868 -0.287 0.000 0.869 169 T HN 0.151 nan 8.240 nan 0.000 0.437 170 V N 1.704 121.578 119.914 -0.067 0.000 2.332 170 V HA -0.073 4.047 4.120 0.001 0.000 0.248 170 V C 2.591 178.725 176.094 0.067 0.000 1.055 170 V CA 1.522 63.813 62.300 -0.015 0.000 1.038 170 V CB -0.720 31.114 31.823 0.019 0.000 0.651 170 V HN 0.524 nan 8.190 nan 0.000 0.450 171 L N 0.544 121.758 121.223 -0.015 0.000 2.187 171 L HA -0.154 4.187 4.340 0.001 0.000 0.213 171 L C 2.661 179.470 176.870 -0.101 0.000 1.100 171 L CA 1.836 56.589 54.840 -0.144 0.000 0.765 171 L CB -0.769 41.145 42.059 -0.241 0.000 0.904 171 L HN 0.618 nan 8.230 nan 0.000 0.437 172 S N -0.140 115.561 115.700 0.003 0.000 2.423 172 S HA -0.107 4.363 4.470 0.001 0.000 0.231 172 S C 2.153 176.781 174.600 0.047 0.000 1.014 172 S CA 0.706 58.943 58.200 0.061 0.000 0.965 172 S CB -0.227 63.076 63.200 0.173 0.000 0.785 172 S HN 0.353 nan 8.310 nan 0.000 0.495 173 A N 0.795 123.633 122.820 0.029 0.000 1.898 173 A HA 0.065 4.386 4.320 0.001 0.000 0.216 173 A C 1.969 179.581 177.584 0.047 0.000 1.181 173 A CA 1.304 53.337 52.037 -0.006 0.000 0.620 173 A CB -1.027 17.905 19.000 -0.112 0.000 0.819 173 A HN 0.592 nan 8.150 nan 0.000 0.442 174 Y N -0.183 120.087 120.300 -0.050 0.000 2.109 174 Y HA -0.014 4.537 4.550 0.001 0.000 0.285 174 Y C 3.001 178.899 175.900 -0.004 0.000 1.131 174 Y CA 0.821 58.911 58.100 -0.016 0.000 1.121 174 Y CB -0.954 37.417 38.460 -0.149 0.000 0.987 174 Y HN 0.288 nan 8.280 nan 0.000 0.495 175 A N -0.128 122.730 122.820 0.064 0.000 1.958 175 A HA -0.275 4.046 4.320 0.001 0.000 0.221 175 A C 2.322 180.006 177.584 0.165 0.000 1.178 175 A CA 2.483 54.624 52.037 0.173 0.000 0.642 175 A CB -1.214 17.859 19.000 0.122 0.000 0.816 175 A HN 0.480 nan 8.150 nan 0.000 0.453 176 S N -1.506 114.271 115.700 0.128 0.000 2.603 176 S HA 0.077 4.547 4.470 0.001 0.000 0.220 176 S C 0.540 175.298 174.600 0.263 0.000 0.967 176 S CA 0.662 58.942 58.200 0.134 0.000 0.920 176 S CB -0.282 62.935 63.200 0.028 0.000 0.773 176 S HN 0.472 nan 8.310 nan 0.000 0.529 177 K N 0.852 121.370 120.400 0.198 0.000 3.125 177 K HA -0.172 4.148 4.320 0.001 0.000 0.268 177 K C -0.765 175.879 176.600 0.074 0.000 1.078 177 K CA 0.898 57.262 56.287 0.127 0.000 0.775 177 K CB -2.734 29.813 32.500 0.080 0.000 1.253 177 K HN 0.733 nan 8.250 nan 0.000 0.486 178 H N -0.801 118.259 119.070 -0.017 0.000 2.676 178 H HA 0.038 4.595 4.556 0.001 0.000 0.238 178 H C 0.900 176.175 175.328 -0.088 0.000 1.276 178 H CA -0.362 55.653 56.048 -0.056 0.000 0.983 178 H CB 0.069 29.775 29.762 -0.093 0.000 2.000 178 H HN 0.301 nan 8.280 nan 0.000 0.584 179 Y N 1.962 122.170 120.300 -0.154 0.000 2.405 179 Y HA -0.340 4.211 4.550 0.001 0.000 0.282 179 Y C 2.001 177.773 175.900 -0.214 0.000 1.182 179 Y CA 1.741 59.665 58.100 -0.293 0.000 1.312 179 Y CB -0.115 38.133 38.460 -0.353 0.000 0.971 179 Y HN 0.246 nan 8.280 nan 0.000 0.560 180 N N -0.277 118.354 118.700 -0.114 0.000 2.223 180 N HA -0.161 4.579 4.740 0.001 0.000 0.185 180 N C 1.585 176.959 175.510 -0.226 0.000 1.016 180 N CA 1.807 54.762 53.050 -0.159 0.000 0.863 180 N CB -0.445 37.993 38.487 -0.080 0.000 0.983 180 N HN 0.452 nan 8.380 nan 0.000 0.429 181 T N -2.485 111.946 114.554 -0.205 0.000 3.194 181 T HA 0.072 4.422 4.350 0.001 0.000 0.251 181 T C 1.450 175.987 174.700 -0.272 0.000 1.132 181 T CA 0.129 62.096 62.100 -0.222 0.000 1.028 181 T CB -0.126 68.605 68.868 -0.229 0.000 0.976 181 T HN 0.220 nan 8.240 nan 0.000 0.535 182 K N 1.433 121.596 120.400 -0.395 0.000 1.998 182 K HA -0.365 3.955 4.320 0.001 0.000 0.228 182 K C 2.401 178.842 176.600 -0.266 0.000 1.053 182 K CA 2.353 58.392 56.287 -0.413 0.000 0.988 182 K CB -0.480 31.587 32.500 -0.722 0.000 0.735 182 K HN 0.304 nan 8.250 nan 0.000 0.448 183 Q N 0.608 120.258 119.800 -0.250 0.000 2.152 183 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 183 Q C 2.023 177.929 176.000 -0.157 0.000 0.985 183 Q CA 2.085 57.786 55.803 -0.170 0.000 0.863 183 Q CB -0.187 28.467 28.738 -0.141 0.000 0.904 183 Q HN 0.564 nan 8.270 nan 0.000 0.422 184 Q N -1.529 118.170 119.800 -0.168 0.000 2.046 184 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 184 Q C 1.779 177.675 176.000 -0.175 0.000 0.975 184 Q CA 1.486 57.197 55.803 -0.153 0.000 0.836 184 Q CB -0.025 28.623 28.738 -0.150 0.000 0.896 184 Q HN 0.417 nan 8.270 nan 0.000 0.428 185 M N 0.073 119.558 119.600 -0.192 0.000 2.476 185 M HA -0.066 4.415 4.480 0.001 0.000 0.262 185 M C 1.927 178.114 176.300 -0.189 0.000 1.079 185 M CA 1.042 56.218 55.300 -0.206 0.000 1.104 185 M CB -0.558 31.919 32.600 -0.205 0.000 1.409 185 M HN 0.260 nan 8.290 nan 0.000 0.467 186 L N -0.152 120.971 121.223 -0.166 0.000 2.093 186 L HA -0.216 4.125 4.340 0.001 0.000 0.208 186 L C 2.014 178.765 176.870 -0.197 0.000 1.085 186 L CA 0.982 55.738 54.840 -0.141 0.000 0.755 186 L CB -0.488 41.503 42.059 -0.113 0.000 0.904 186 L HN 0.254 nan 8.230 nan 0.000 0.435 187 D N -0.527 119.715 120.400 -0.264 0.000 2.144 187 D HA -0.135 4.506 4.640 0.001 0.000 0.200 187 D C 2.324 178.274 176.300 -0.584 0.000 0.978 187 D CA 1.004 54.712 54.000 -0.487 0.000 0.833 187 D CB -0.084 40.421 40.800 -0.491 0.000 0.961 187 D HN 0.091 nan 8.370 nan 0.000 0.470 188 V N 1.393 121.119 119.914 -0.312 0.000 2.282 188 V HA -0.240 3.881 4.120 0.001 0.000 0.249 188 V C 2.605 178.676 176.094 -0.037 0.000 1.057 188 V CA 2.204 64.425 62.300 -0.130 0.000 1.032 188 V CB -1.079 30.648 31.823 -0.161 0.000 0.645 188 V HN 0.254 nan 8.190 nan 0.000 0.447 189 G N -0.839 107.910 108.800 -0.085 0.000 2.422 189 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 189 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 189 G C 1.639 176.531 174.900 -0.013 0.000 1.146 189 G CA 1.093 46.219 45.100 0.043 0.000 0.769 189 G HN 0.506 nan 8.290 nan 0.000 0.547 190 K N -0.620 119.685 120.400 -0.157 0.000 2.002 190 K HA -0.141 4.179 4.320 0.001 0.000 0.209 190 K C 2.284 178.816 176.600 -0.113 0.000 1.048 190 K CA 1.322 57.499 56.287 -0.185 0.000 0.930 190 K CB -0.312 32.007 32.500 -0.301 0.000 0.714 190 K HN 0.326 nan 8.250 nan 0.000 0.438 191 Y N 1.322 121.609 120.300 -0.022 0.000 2.145 191 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 191 Y C 2.241 178.097 175.900 -0.073 0.000 1.145 191 Y CA 0.761 58.859 58.100 -0.003 0.000 1.148 191 Y CB -0.861 37.735 38.460 0.227 0.000 0.981 191 Y HN 0.032 nan 8.280 nan 0.000 0.507 192 L N -0.747 120.547 121.223 0.120 0.000 2.046 192 L HA -0.174 4.166 4.340 0.001 0.000 0.208 192 L C 2.651 179.228 176.870 -0.489 0.000 1.077 192 L CA 1.461 56.255 54.840 -0.077 0.000 0.747 192 L CB -1.233 40.883 42.059 0.095 0.000 0.896 192 L HN 0.347 nan 8.230 nan 0.000 0.432 193 G N 0.327 108.729 108.800 -0.663 0.000 2.433 193 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 193 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 193 G C 1.584 176.228 174.900 -0.426 0.000 1.186 193 G CA 0.711 45.239 45.100 -0.954 0.000 0.779 193 G HN 0.231 nan 8.290 nan 0.000 0.543 194 I N 0.535 120.932 120.570 -0.287 0.000 2.091 194 I HA -0.212 3.958 4.170 0.001 0.000 0.239 194 I C 2.762 178.794 176.117 -0.142 0.000 1.061 194 I CA 1.107 62.255 61.300 -0.253 0.000 1.317 194 I CB -0.272 37.441 38.000 -0.478 0.000 1.031 194 I HN 0.152 nan 8.210 nan 0.000 0.401 195 I N -0.365 120.137 120.570 -0.113 0.000 2.185 195 I HA -0.399 3.772 4.170 0.001 0.000 0.246 195 I C 2.603 178.727 176.117 0.011 0.000 1.088 195 I CA 1.868 63.169 61.300 0.002 0.000 1.347 195 I CB -0.443 37.558 38.000 0.001 0.000 1.041 195 I HN 0.267 nan 8.210 nan 0.000 0.415 196 Y N 1.251 121.407 120.300 -0.239 0.000 2.145 196 Y HA -0.346 4.205 4.550 0.001 0.000 0.286 196 Y C 2.683 178.516 175.900 -0.112 0.000 1.145 196 Y CA 2.032 59.999 58.100 -0.222 0.000 1.148 196 Y CB -0.202 38.017 38.460 -0.403 0.000 0.981 196 Y HN 0.115 nan 8.280 nan 0.000 0.507 197 Q N -0.219 119.623 119.800 0.070 0.000 2.230 197 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 197 Q C 2.209 178.258 176.000 0.082 0.000 0.963 197 Q CA 1.352 57.190 55.803 0.058 0.000 0.866 197 Q CB -0.568 28.200 28.738 0.049 0.000 0.931 197 Q HN 0.459 nan 8.270 nan 0.000 0.452 198 V N -0.304 119.670 119.914 0.100 0.000 2.591 198 V HA -0.122 3.999 4.120 0.001 0.000 0.249 198 V C 1.711 177.897 176.094 0.154 0.000 1.053 198 V CA 0.962 63.391 62.300 0.216 0.000 1.068 198 V CB -0.187 31.754 31.823 0.196 0.000 0.689 198 V HN 0.352 nan 8.190 nan 0.000 0.462 199 I N 0.089 120.683 120.570 0.039 0.000 2.406 199 I HA -0.075 4.095 4.170 0.001 0.000 0.249 199 I C 2.312 178.440 176.117 0.019 0.000 1.122 199 I CA 1.478 62.793 61.300 0.025 0.000 1.431 199 I CB -1.204 36.735 38.000 -0.102 0.000 1.087 199 I HN 0.367 nan 8.210 nan 0.000 0.424 200 D N 1.220 121.548 120.400 -0.119 0.000 2.144 200 D HA -0.202 4.439 4.640 0.001 0.000 0.199 200 D C 1.629 177.921 176.300 -0.013 0.000 0.984 200 D CA 1.256 55.165 54.000 -0.151 0.000 0.834 200 D CB 0.108 40.766 40.800 -0.237 0.000 0.955 200 D HN 0.213 nan 8.370 nan 0.000 0.465 201 D N -0.827 119.633 120.400 0.099 0.000 2.149 201 D HA -0.123 4.518 4.640 0.001 0.000 0.201 201 D C 1.790 178.227 176.300 0.228 0.000 0.972 201 D CA 0.297 54.391 54.000 0.157 0.000 0.835 201 D CB -0.527 40.455 40.800 0.303 0.000 0.966 201 D HN 0.235 nan 8.370 nan 0.000 0.476 202 F N 1.714 121.745 119.950 0.134 0.000 2.126 202 F HA -0.205 4.323 4.527 0.001 0.000 0.299 202 F C 2.042 177.906 175.800 0.106 0.000 1.096 202 F CA 0.967 59.063 58.000 0.161 0.000 1.255 202 F CB -0.321 38.718 39.000 0.065 0.000 0.997 202 F HN -0.218 nan 8.300 nan 0.000 0.479 203 V N 0.019 119.889 119.914 -0.075 0.000 2.913 203 V HA -0.226 3.895 4.120 0.001 0.000 0.260 203 V C 1.858 177.842 176.094 -0.183 0.000 1.098 203 V CA 1.826 64.012 62.300 -0.190 0.000 1.121 203 V CB -0.745 31.011 31.823 -0.113 0.000 0.714 203 V HN 0.234 nan 8.190 nan 0.000 0.487 204 D N -0.588 119.714 120.400 -0.164 0.000 2.103 204 D HA -0.133 4.508 4.640 0.001 0.000 0.199 204 D C 1.990 178.094 176.300 -0.325 0.000 0.978 204 D CA 1.305 55.159 54.000 -0.243 0.000 0.829 204 D CB -0.223 40.400 40.800 -0.295 0.000 0.981 204 D HN 0.496 nan 8.370 nan 0.000 0.464 205 Y N 0.865 121.037 120.300 -0.213 0.000 2.333 205 Y HA -0.044 4.507 4.550 0.001 0.000 0.290 205 Y C 1.931 177.698 175.900 -0.221 0.000 1.144 205 Y CA 1.010 58.938 58.100 -0.288 0.000 1.228 205 Y CB 0.047 38.333 38.460 -0.290 0.000 0.985 205 Y HN -0.038 nan 8.280 nan 0.000 0.542 206 K N -1.100 119.208 120.400 -0.153 0.000 2.367 206 K HA 0.093 4.413 4.320 0.001 0.000 0.194 206 K C 1.205 177.739 176.600 -0.110 0.000 1.027 206 K CA 1.218 57.417 56.287 -0.147 0.000 1.075 206 K CB 0.286 32.598 32.500 -0.314 0.000 0.845 206 K HN 0.312 nan 8.250 nan 0.000 0.529 207 T N -2.229 112.253 114.554 -0.121 0.000 3.144 207 T HA 0.270 4.621 4.350 0.001 0.000 0.290 207 T C 0.079 174.727 174.700 -0.088 0.000 0.966 207 T CA -0.530 61.516 62.100 -0.090 0.000 0.907 207 T CB 0.345 69.160 68.868 -0.088 0.000 1.152 207 T HN -0.143 nan 8.240 nan 0.000 0.532 208 K N 0.704 121.034 120.400 -0.115 0.000 2.444 208 K HA 0.575 4.896 4.320 0.001 0.000 0.252 208 K C -0.892 175.635 176.600 -0.121 0.000 0.993 208 K CA -1.028 55.187 56.287 -0.120 0.000 0.847 208 K CB 2.238 34.641 32.500 -0.162 0.000 1.340 208 K HN -0.052 nan 8.250 nan 0.000 0.446 209 K N 0.950 121.288 120.400 -0.103 0.000 2.185 209 K HA 0.105 4.425 4.320 0.001 0.000 0.271 209 K C 1.073 177.588 176.600 -0.141 0.000 1.013 209 K CA -0.206 56.030 56.287 -0.086 0.000 0.943 209 K CB 1.314 33.780 32.500 -0.057 0.000 0.998 209 K HN 0.297 nan 8.250 nan 0.000 0.468 210 V N 2.407 122.248 119.914 -0.121 0.000 2.392 210 V HA -0.277 3.844 4.120 0.001 0.000 0.249 210 V C 2.047 178.034 176.094 -0.179 0.000 1.059 210 V CA 2.148 64.347 62.300 -0.169 0.000 1.051 210 V CB -0.854 30.927 31.823 -0.071 0.000 0.658 210 V HN 0.868 nan 8.190 nan 0.000 0.455 211 E N 0.464 120.589 120.200 -0.125 0.000 2.409 211 E HA -0.170 4.181 4.350 0.001 0.000 0.198 211 E C 1.235 177.767 176.600 -0.113 0.000 1.024 211 E CA 1.020 57.350 56.400 -0.116 0.000 0.861 211 E CB -0.161 29.495 29.700 -0.074 0.000 0.788 211 E HN 0.548 nan 8.360 nan 0.000 0.521 212 E N 0.821 120.946 120.200 -0.124 0.000 2.496 212 E HA 0.154 4.504 4.350 0.001 0.000 0.200 212 E C -0.201 176.306 176.600 -0.156 0.000 1.016 212 E CA -0.146 56.185 56.400 -0.115 0.000 0.962 212 E CB 0.550 30.195 29.700 -0.092 0.000 1.071 212 E HN 0.311 nan 8.360 nan 0.000 0.457 213 I N 3.011 123.459 120.570 -0.204 0.000 2.306 213 I HA 0.147 4.318 4.170 0.001 0.000 0.288 213 I C 0.031 176.048 176.117 -0.167 0.000 1.036 213 I CA -0.678 60.470 61.300 -0.254 0.000 1.221 213 I CB 0.479 38.213 38.000 -0.444 0.000 1.385 213 I HN -0.068 nan 8.210 nan 0.000 0.472 214 D N 4.214 124.539 120.400 -0.126 0.000 2.384 214 D HA 0.798 5.438 4.640 0.001 0.000 0.250 214 D C 0.575 176.837 176.300 -0.064 0.000 1.029 214 D CA -0.392 53.555 54.000 -0.089 0.000 0.990 214 D CB 1.302 42.052 40.800 -0.084 0.000 1.175 214 D HN 0.731 nan 8.370 nan 0.000 0.532 215 G N -0.558 108.211 108.800 -0.052 0.000 2.698 215 G HA2 -0.145 3.816 3.960 0.001 0.000 0.225 215 G HA3 -0.145 3.816 3.960 0.001 0.000 0.225 215 G C 0.688 175.612 174.900 0.040 0.000 1.345 215 G CA 0.024 45.111 45.100 -0.022 0.000 0.871 215 G HN 1.145 nan 8.290 nan 0.000 0.540 216 S N -0.452 115.299 115.700 0.085 0.000 2.547 216 S HA 0.268 4.739 4.470 0.001 0.000 0.235 216 S C 2.489 177.309 174.600 0.366 0.000 0.980 216 S CA 1.521 59.840 58.200 0.198 0.000 0.941 216 S CB -0.146 63.137 63.200 0.139 0.000 0.763 216 S HN 2.185 nan 8.310 nan 0.000 0.532 217 A N 2.430 125.408 122.820 0.264 0.000 1.972 217 A HA -0.082 4.238 4.320 0.001 0.000 0.219 217 A C 2.210 179.966 177.584 0.288 0.000 1.169 217 A CA 1.425 53.635 52.037 0.289 0.000 0.635 217 A CB -0.584 18.462 19.000 0.078 0.000 0.810 217 A HN 0.595 nan 8.150 nan 0.000 0.446 218 K N -0.407 120.106 120.400 0.189 0.000 2.113 218 K HA -0.226 4.095 4.320 0.001 0.000 0.208 218 K C 2.050 178.792 176.600 0.237 0.000 1.047 218 K CA 1.674 58.073 56.287 0.187 0.000 0.928 218 K CB -0.222 32.330 32.500 0.086 0.000 0.716 218 K HN 0.617 nan 8.250 nan 0.000 0.446 219 Q N 0.353 120.277 119.800 0.206 0.000 2.364 219 Q HA -0.088 4.252 4.340 0.001 0.000 0.209 219 Q C 1.776 177.804 176.000 0.047 0.000 0.977 219 Q CA 0.740 56.629 55.803 0.143 0.000 0.885 219 Q CB 0.010 28.876 28.738 0.213 0.000 0.941 219 Q HN 0.391 nan 8.270 nan 0.000 0.464 220 L N -0.880 120.395 121.223 0.086 0.000 2.509 220 L HA -0.023 4.318 4.340 0.001 0.000 0.222 220 L C 1.861 178.761 176.870 0.050 0.000 1.123 220 L CA -0.147 54.728 54.840 0.059 0.000 0.856 220 L CB -0.208 41.887 42.059 0.059 0.000 0.985 220 L HN 0.181 nan 8.230 nan 0.000 0.456 221 F N 1.936 121.883 119.950 -0.005 0.000 2.192 221 F HA -0.254 4.273 4.527 0.001 0.000 0.301 221 F C 2.032 177.784 175.800 -0.080 0.000 1.079 221 F CA 1.522 59.510 58.000 -0.021 0.000 1.303 221 F CB -0.051 38.998 39.000 0.083 0.000 1.024 221 F HN -0.095 nan 8.300 nan 0.000 0.494 222 K N -0.674 119.522 120.400 -0.339 0.000 2.362 222 K HA -0.128 4.193 4.320 0.001 0.000 0.200 222 K C 1.446 177.655 176.600 -0.653 0.000 1.046 222 K CA 1.301 57.245 56.287 -0.572 0.000 0.952 222 K CB -0.702 31.460 32.500 -0.564 0.000 0.753 222 K HN 0.410 nan 8.250 nan 0.000 0.466 223 Y N -2.279 117.844 120.300 -0.294 0.000 2.353 223 Y HA 0.024 4.575 4.550 0.001 0.000 0.294 223 Y C 2.066 177.839 175.900 -0.210 0.000 1.135 223 Y CA 0.272 58.229 58.100 -0.239 0.000 1.176 223 Y CB -0.637 37.682 38.460 -0.234 0.000 1.124 223 Y HN 0.030 nan 8.280 nan 0.000 0.537 224 Y N 2.387 122.544 120.300 -0.237 0.000 2.181 224 Y HA -0.262 4.288 4.550 0.001 0.000 0.288 224 Y C 2.593 178.352 175.900 -0.235 0.000 1.146 224 Y CA 2.061 60.003 58.100 -0.264 0.000 1.164 224 Y CB -0.242 37.919 38.460 -0.498 0.000 0.982 224 Y HN 0.108 nan 8.280 nan 0.000 0.515 225 R N 0.267 120.592 120.500 -0.292 0.000 2.159 225 R HA -0.164 4.176 4.340 0.001 0.000 0.237 225 R C 1.417 177.533 176.300 -0.307 0.000 1.131 225 R CA 2.090 57.972 56.100 -0.364 0.000 0.982 225 R CB -0.686 29.169 30.300 -0.742 0.000 0.868 225 R HN 0.418 nan 8.270 nan 0.000 0.453 226 E N 0.145 120.174 120.200 -0.285 0.000 2.465 226 E HA 0.108 4.458 4.350 0.001 0.000 0.191 226 E C 0.337 176.836 176.600 -0.169 0.000 1.053 226 E CA 0.213 56.493 56.400 -0.199 0.000 0.869 226 E CB 0.648 30.246 29.700 -0.170 0.000 0.977 226 E HN 0.647 nan 8.360 nan 0.000 0.483 227 G N 2.216 110.875 108.800 -0.234 0.000 2.203 227 G HA2 -0.350 3.611 3.960 0.001 0.000 0.263 227 G HA3 -0.350 3.611 3.960 0.001 0.000 0.263 227 G C 0.639 175.486 174.900 -0.089 0.000 1.012 227 G CA 0.720 45.703 45.100 -0.194 0.000 0.749 227 G HN 0.271 nan 8.290 nan 0.000 0.512 228 K N -0.925 119.449 120.400 -0.043 0.000 2.455 228 K HA 0.397 4.718 4.320 0.001 0.000 0.206 228 K C 1.992 178.643 176.600 0.084 0.000 1.027 228 K CA -0.266 56.040 56.287 0.031 0.000 1.113 228 K CB 0.382 32.922 32.500 0.067 0.000 0.850 228 K HN 0.248 nan 8.250 nan 0.000 0.503 229 L N 2.136 123.413 121.223 0.090 0.000 1.943 229 L HA -0.201 4.139 4.340 0.001 0.000 0.215 229 L C 2.289 179.200 176.870 0.068 0.000 1.074 229 L CA 2.089 57.015 54.840 0.143 0.000 0.759 229 L CB -0.388 41.815 42.059 0.239 0.000 0.888 229 L HN 0.258 nan 8.230 nan 0.000 0.433 230 E N -0.808 119.449 120.200 0.095 0.000 2.169 230 E HA -0.331 4.020 4.350 0.001 0.000 0.202 230 E C 2.121 178.600 176.600 -0.202 0.000 1.016 230 E CA 1.858 58.142 56.400 -0.194 0.000 0.817 230 E CB -0.295 29.387 29.700 -0.030 0.000 0.736 230 E HN 0.653 nan 8.360 nan 0.000 0.462 231 E N -0.606 119.544 120.200 -0.084 0.000 2.031 231 E HA -0.243 4.108 4.350 0.001 0.000 0.193 231 E C 1.994 178.523 176.600 -0.118 0.000 0.994 231 E CA 1.443 57.794 56.400 -0.082 0.000 0.800 231 E CB -0.352 29.334 29.700 -0.024 0.000 0.752 231 E HN 0.492 nan 8.360 nan 0.000 0.447 232 Y N 0.995 121.142 120.300 -0.256 0.000 2.097 232 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 232 Y C 2.241 177.948 175.900 -0.322 0.000 1.152 232 Y CA 1.798 59.654 58.100 -0.407 0.000 1.136 232 Y CB -0.365 37.532 38.460 -0.940 0.000 0.975 232 Y HN -0.116 nan 8.280 nan 0.000 0.498 233 V N 0.682 120.405 119.914 -0.319 0.000 2.252 233 V HA -0.375 3.746 4.120 0.001 0.000 0.249 233 V C 2.476 178.360 176.094 -0.350 0.000 1.056 233 V CA 2.416 64.496 62.300 -0.367 0.000 1.022 233 V CB -0.767 30.795 31.823 -0.434 0.000 0.641 233 V HN 0.325 nan 8.190 nan 0.000 0.445 234 R N 0.973 121.272 120.500 -0.336 0.000 2.113 234 R HA -0.206 4.134 4.340 0.001 0.000 0.244 234 R C 2.629 178.841 176.300 -0.147 0.000 1.142 234 R CA 2.157 58.123 56.100 -0.222 0.000 0.953 234 R CB -0.718 29.460 30.300 -0.202 0.000 0.860 234 R HN 0.757 nan 8.270 nan 0.000 0.438 235 S N -0.791 114.773 115.700 -0.227 0.000 2.353 235 S HA -0.150 4.321 4.470 0.001 0.000 0.222 235 S C 2.085 176.542 174.600 -0.238 0.000 1.035 235 S CA 1.521 59.590 58.200 -0.218 0.000 1.025 235 S CB -0.945 62.109 63.200 -0.244 0.000 0.902 235 S HN 0.116 nan 8.310 nan 0.000 0.440 236 V N 1.521 121.219 119.914 -0.360 0.000 2.231 236 V HA -0.252 3.868 4.120 0.001 0.000 0.248 236 V C 2.295 178.364 176.094 -0.042 0.000 1.054 236 V CA 2.444 64.607 62.300 -0.228 0.000 1.015 236 V CB -1.324 30.330 31.823 -0.280 0.000 0.638 236 V HN 0.638 nan 8.190 nan 0.000 0.444 237 Y N 0.042 120.256 120.300 -0.143 0.000 2.181 237 Y HA -0.320 4.230 4.550 0.001 0.000 0.284 237 Y C 2.235 178.076 175.900 -0.098 0.000 1.179 237 Y CA 2.154 60.197 58.100 -0.095 0.000 1.179 237 Y CB -0.178 38.199 38.460 -0.139 0.000 0.973 237 Y HN 0.216 nan 8.280 nan 0.000 0.519 238 L N 0.549 121.714 121.223 -0.096 0.000 2.072 238 L HA -0.122 4.218 4.340 0.001 0.000 0.205 238 L C 2.487 179.197 176.870 -0.266 0.000 1.079 238 L CA 2.061 56.788 54.840 -0.188 0.000 0.752 238 L CB -0.822 41.184 42.059 -0.088 0.000 0.906 238 L HN 0.379 nan 8.230 nan 0.000 0.436 239 E N -0.990 119.037 120.200 -0.289 0.000 2.049 239 E HA -0.305 4.046 4.350 0.001 0.000 0.198 239 E C 1.810 178.066 176.600 -0.574 0.000 1.007 239 E CA 2.035 58.168 56.400 -0.444 0.000 0.809 239 E CB -0.347 29.002 29.700 -0.584 0.000 0.749 239 E HN 0.647 nan 8.360 nan 0.000 0.450 240 Y N -0.357 119.776 120.300 -0.278 0.000 2.529 240 Y HA 0.045 4.595 4.550 0.001 0.000 0.290 240 Y C 2.134 177.827 175.900 -0.345 0.000 1.177 240 Y CA 0.211 58.105 58.100 -0.344 0.000 1.305 240 Y CB 0.361 38.703 38.460 -0.198 0.000 1.047 240 Y HN -0.042 nan 8.280 nan 0.000 0.522 241 K N 0.443 120.660 120.400 -0.306 0.000 2.202 241 K HA -0.064 4.256 4.320 0.001 0.000 0.201 241 K C 1.441 177.952 176.600 -0.148 0.000 1.051 241 K CA 0.838 56.925 56.287 -0.333 0.000 0.977 241 K CB 0.193 32.317 32.500 -0.628 0.000 0.792 241 K HN 0.404 nan 8.250 nan 0.000 0.469 242 Q N 0.485 120.169 119.800 -0.193 0.000 2.079 242 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 242 Q C 1.971 177.889 176.000 -0.136 0.000 0.974 242 Q CA 1.458 57.180 55.803 -0.135 0.000 0.840 242 Q CB 0.047 28.691 28.738 -0.158 0.000 0.898 242 Q HN 0.171 nan 8.270 nan 0.000 0.430 243 K N -0.214 120.017 120.400 -0.281 0.000 2.103 243 K HA -0.209 4.112 4.320 0.001 0.000 0.207 243 K C 1.913 178.403 176.600 -0.183 0.000 1.048 243 K CA 1.358 57.416 56.287 -0.382 0.000 0.930 243 K CB -0.188 31.762 32.500 -0.917 0.000 0.716 243 K HN 0.212 nan 8.250 nan 0.000 0.444 244 Y N 2.304 122.473 120.300 -0.218 0.000 2.153 244 Y HA -0.196 4.355 4.550 0.001 0.000 0.289 244 Y C 1.699 177.647 175.900 0.080 0.000 1.127 244 Y CA 1.552 59.708 58.100 0.095 0.000 1.131 244 Y CB -0.110 38.404 38.460 0.090 0.000 0.995 244 Y HN 0.043 nan 8.280 nan 0.000 0.505 245 D N 0.214 120.774 120.400 0.265 0.000 2.221 245 D HA -0.192 4.449 4.640 0.001 0.000 0.204 245 D C 1.883 178.213 176.300 0.050 0.000 0.982 245 D CA 1.544 55.644 54.000 0.166 0.000 0.857 245 D CB -0.124 40.745 40.800 0.114 0.000 0.934 245 D HN 0.642 nan 8.370 nan 0.000 0.475 246 E N -0.001 120.213 120.200 0.023 0.000 2.030 246 E HA -0.095 4.255 4.350 0.001 0.000 0.189 246 E C 2.107 178.718 176.600 0.017 0.000 0.974 246 E CA -0.039 56.369 56.400 0.013 0.000 0.807 246 E CB -0.118 29.580 29.700 -0.003 0.000 0.771 246 E HN -0.014 nan 8.360 nan 0.000 0.451 247 L N 1.423 122.666 121.223 0.034 0.000 2.064 247 L HA -0.239 4.102 4.340 0.001 0.000 0.216 247 L C 2.007 178.883 176.870 0.010 0.000 1.077 247 L CA 1.559 56.424 54.840 0.041 0.000 0.766 247 L CB -0.403 41.722 42.059 0.109 0.000 0.890 247 L HN 0.356 nan 8.230 nan 0.000 0.435 248 I N -0.540 120.012 120.570 -0.031 0.000 2.700 248 I HA -0.180 3.990 4.170 0.001 0.000 0.261 248 I C 2.522 178.711 176.117 0.120 0.000 1.219 248 I CA 1.473 62.814 61.300 0.069 0.000 1.463 248 I CB -1.909 36.079 38.000 -0.021 0.000 1.092 248 I HN 0.540 nan 8.210 nan 0.000 0.452 249 S N 0.371 116.108 115.700 0.062 0.000 2.446 249 S HA -0.051 4.420 4.470 0.001 0.000 0.225 249 S C 1.353 175.977 174.600 0.040 0.000 1.016 249 S CA 0.508 58.741 58.200 0.056 0.000 0.943 249 S CB -0.710 62.511 63.200 0.036 0.000 0.786 249 S HN 0.547 nan 8.310 nan 0.000 0.508 250 N N 0.620 119.335 118.700 0.024 0.000 2.268 250 N HA 0.384 5.124 4.740 0.001 0.000 0.204 250 N C -0.803 174.689 175.510 -0.030 0.000 1.124 250 N CA -0.024 53.024 53.050 -0.002 0.000 0.838 250 N CB 0.316 38.798 38.487 -0.008 0.000 0.994 250 N HN 0.421 nan 8.380 nan 0.000 0.489 251 I N 1.895 122.454 120.570 -0.019 0.000 2.382 251 I HA 0.246 4.417 4.170 0.001 0.000 0.286 251 I C -2.120 173.898 176.117 -0.165 0.000 1.002 251 I CA -2.361 58.855 61.300 -0.139 0.000 1.135 251 I CB 1.877 39.765 38.000 -0.187 0.000 1.288 251 I HN -0.216 nan 8.210 nan 0.000 0.448 252 P HA 0.023 nan 4.420 nan 0.000 0.245 252 P C -0.649 176.534 177.300 -0.195 0.000 1.670 252 P CA 0.550 63.570 63.100 -0.133 0.000 1.146 252 P CB -0.570 31.081 31.700 -0.081 0.000 1.954 253 F N 0.505 120.456 119.950 0.002 0.000 2.377 253 F HA 0.236 4.764 4.527 0.001 0.000 0.328 253 F C 1.585 177.399 175.800 0.023 0.000 1.094 253 F CA -0.836 57.169 58.000 0.008 0.000 1.093 253 F CB 1.101 40.133 39.000 0.054 0.000 1.214 253 F HN 0.025 nan 8.300 nan 0.000 0.518 254 Q N 1.065 121.031 119.800 0.277 0.000 2.311 254 Q HA -0.024 4.317 4.340 0.001 0.000 0.272 254 Q C 1.193 177.260 176.000 0.111 0.000 1.012 254 Q CA 0.006 55.910 55.803 0.169 0.000 0.891 254 Q CB 1.236 30.098 28.738 0.206 0.000 1.201 254 Q HN 0.811 nan 8.270 nan 0.000 0.391 255 S N 3.046 118.765 115.700 0.033 0.000 2.407 255 S HA -0.217 4.253 4.470 0.001 0.000 0.235 255 S C 1.333 175.872 174.600 -0.100 0.000 1.036 255 S CA 1.611 59.805 58.200 -0.010 0.000 1.013 255 S CB 0.129 63.317 63.200 -0.020 0.000 0.820 255 S HN 0.514 nan 8.310 nan 0.000 0.476 256 K N -0.640 119.613 120.400 -0.245 0.000 2.113 256 K HA -0.152 4.169 4.320 0.001 0.000 0.208 256 K C 1.125 177.371 176.600 -0.589 0.000 1.047 256 K CA 1.797 57.773 56.287 -0.518 0.000 0.928 256 K CB -0.286 31.655 32.500 -0.932 0.000 0.716 256 K HN 0.601 nan 8.250 nan 0.000 0.446 257 Y N -0.475 119.775 120.300 -0.084 0.000 2.507 257 Y HA 0.108 4.658 4.550 0.001 0.000 0.254 257 Y C 1.457 177.315 175.900 -0.070 0.000 1.171 257 Y CA -0.547 57.488 58.100 -0.109 0.000 1.238 257 Y CB -0.000 38.283 38.460 -0.295 0.000 1.148 257 Y HN -0.085 nan 8.280 nan 0.000 0.525 258 L N 0.269 121.519 121.223 0.046 0.000 1.990 258 L HA -0.219 4.121 4.340 0.001 0.000 0.213 258 L C 1.878 178.775 176.870 0.044 0.000 1.072 258 L CA 1.984 56.852 54.840 0.046 0.000 0.755 258 L CB -0.701 41.387 42.059 0.048 0.000 0.889 258 L HN 0.046 nan 8.230 nan 0.000 0.432 259 S N -1.182 114.537 115.700 0.032 0.000 2.786 259 S HA -0.031 4.439 4.470 0.001 0.000 0.223 259 S C 1.363 175.989 174.600 0.043 0.000 0.956 259 S CA 0.636 58.857 58.200 0.035 0.000 0.961 259 S CB -0.196 63.014 63.200 0.017 0.000 0.784 259 S HN 0.479 nan 8.310 nan 0.000 0.519 260 E N 0.670 120.911 120.200 0.068 0.000 2.474 260 E HA 0.299 4.649 4.350 0.001 0.000 0.215 260 E C 1.356 177.977 176.600 0.034 0.000 0.867 260 E CA 0.152 56.593 56.400 0.068 0.000 1.135 260 E CB 0.023 29.825 29.700 0.169 0.000 1.147 260 E HN 0.425 nan 8.360 nan 0.000 0.534 261 I N 0.319 120.935 120.570 0.078 0.000 2.716 261 I HA -0.030 4.140 4.170 0.001 0.000 0.259 261 I C 2.016 178.248 176.117 0.191 0.000 1.172 261 I CA 0.382 61.720 61.300 0.064 0.000 1.478 261 I CB -0.032 37.918 38.000 -0.084 0.000 1.104 261 I HN -0.000 nan 8.210 nan 0.000 0.439 262 R N 0.634 121.230 120.500 0.159 0.000 2.120 262 R HA -0.104 4.236 4.340 0.001 0.000 0.234 262 R C 2.201 178.581 176.300 0.133 0.000 1.123 262 R CA 1.716 57.943 56.100 0.212 0.000 0.975 262 R CB -0.280 30.097 30.300 0.127 0.000 0.866 262 R HN 0.401 nan 8.270 nan 0.000 0.446 263 S N 0.032 115.774 115.700 0.070 0.000 2.575 263 S HA 0.116 4.587 4.470 0.001 0.000 0.215 263 S C 1.823 176.446 174.600 0.038 0.000 0.966 263 S CA -0.174 58.054 58.200 0.047 0.000 0.911 263 S CB -0.051 63.178 63.200 0.048 0.000 0.780 263 S HN 0.166 nan 8.310 nan 0.000 0.514 264 L N 1.879 123.097 121.223 -0.008 0.000 2.043 264 L HA -0.065 4.276 4.340 0.001 0.000 0.212 264 L C -0.159 176.743 176.870 0.053 0.000 1.075 264 L CA 1.773 56.610 54.840 -0.004 0.000 0.752 264 L CB -1.476 40.590 42.059 0.012 0.000 0.891 264 L HN 0.349 nan 8.230 nan 0.000 0.432 265 P HA -0.171 nan 4.420 nan 0.000 0.217 265 P C 1.314 178.665 177.300 0.086 0.000 1.154 265 P CA 1.289 64.327 63.100 -0.102 0.000 0.841 265 P CB 0.011 31.484 31.700 -0.378 0.000 0.788 266 E N -0.769 119.491 120.200 0.100 0.000 2.097 266 E HA -0.211 4.140 4.350 0.001 0.000 0.196 266 E C 1.938 178.611 176.600 0.123 0.000 1.000 266 E CA 0.988 57.481 56.400 0.154 0.000 0.804 266 E CB -0.467 29.308 29.700 0.125 0.000 0.740 266 E HN 0.126 nan 8.360 nan 0.000 0.454 267 F N 0.896 120.843 119.950 -0.005 0.000 2.060 267 F HA -0.193 4.335 4.527 0.001 0.000 0.295 267 F C 2.094 177.897 175.800 0.006 0.000 1.120 267 F CA 1.205 59.200 58.000 -0.009 0.000 1.205 267 F CB -0.676 38.305 39.000 -0.032 0.000 0.986 267 F HN 0.056 nan 8.300 nan 0.000 0.470 268 L N 0.968 122.134 121.223 -0.094 0.000 2.081 268 L HA -0.173 4.168 4.340 0.001 0.000 0.212 268 L C 2.487 179.227 176.870 -0.217 0.000 1.080 268 L CA 2.099 56.828 54.840 -0.184 0.000 0.754 268 L CB -1.371 40.761 42.059 0.121 0.000 0.893 268 L HN 0.332 nan 8.230 nan 0.000 0.433 269 A N -0.695 122.056 122.820 -0.116 0.000 1.832 269 A HA -0.216 4.105 4.320 0.001 0.000 0.214 269 A C 2.102 179.554 177.584 -0.221 0.000 1.200 269 A CA 1.804 53.749 52.037 -0.152 0.000 0.610 269 A CB -0.832 18.093 19.000 -0.125 0.000 0.842 269 A HN 0.561 nan 8.150 nan 0.000 0.444 270 N N 0.247 118.828 118.700 -0.199 0.000 2.094 270 N HA -0.150 4.590 4.740 0.001 0.000 0.191 270 N C 1.824 177.201 175.510 -0.222 0.000 1.023 270 N CA 1.493 54.436 53.050 -0.178 0.000 0.857 270 N CB -0.954 37.462 38.487 -0.119 0.000 1.013 270 N HN 0.511 nan 8.380 nan 0.000 0.426 271 G N 1.139 109.726 108.800 -0.354 0.000 2.550 271 G HA2 -0.226 3.735 3.960 0.001 0.000 0.222 271 G HA3 -0.226 3.735 3.960 0.001 0.000 0.222 271 G C 1.648 176.380 174.900 -0.279 0.000 1.113 271 G CA 0.680 45.556 45.100 -0.374 0.000 0.748 271 G HN 0.285 nan 8.290 nan 0.000 0.585 272 L N -0.598 120.447 121.223 -0.297 0.000 2.168 272 L HA 0.219 4.560 4.340 0.001 0.000 0.203 272 L C 2.685 179.459 176.870 -0.159 0.000 1.078 272 L CA 0.118 54.803 54.840 -0.259 0.000 0.780 272 L CB -0.256 41.594 42.059 -0.348 0.000 0.939 272 L HN 0.122 nan 8.230 nan 0.000 0.451 273 L N 0.696 121.839 121.223 -0.134 0.000 2.353 273 L HA -0.200 4.141 4.340 0.001 0.000 0.220 273 L C 2.583 179.416 176.870 -0.060 0.000 1.133 273 L CA 1.035 55.830 54.840 -0.074 0.000 0.798 273 L CB -0.605 41.420 42.059 -0.056 0.000 0.922 273 L HN 0.387 nan 8.230 nan 0.000 0.445 274 K N -0.147 120.212 120.400 -0.068 0.000 2.209 274 K HA -0.161 4.159 4.320 0.001 0.000 0.204 274 K C 1.031 177.615 176.600 -0.028 0.000 1.048 274 K CA 1.046 57.310 56.287 -0.038 0.000 0.940 274 K CB -0.198 32.285 32.500 -0.028 0.000 0.729 274 K HN 0.223 nan 8.250 nan 0.000 0.451 275 E N 1.142 121.317 120.200 -0.040 0.000 2.428 275 E HA 0.057 4.407 4.350 0.001 0.000 0.199 275 E C 0.179 176.757 176.600 -0.036 0.000 1.172 275 E CA 0.459 56.839 56.400 -0.033 0.000 0.941 275 E CB 0.033 29.706 29.700 -0.045 0.000 1.001 275 E HN 0.495 nan 8.360 nan 0.000 0.501 276 A N 0.000 122.801 122.820 -0.032 0.000 2.254 276 A HA 0.000 4.320 4.320 0.001 0.000 0.244 276 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 276 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486