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 3dma_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTKVIAQAHI DHFTKWFERA DKIVIVSHVS PDGDAIGSSL GLYHFLDSQD DATA SEQUENCE KIVNVIVPNA FPDFLKWXPG SKDILLYDRY QEFADKLIXE ADVICCLDFN DATA SEQUENCE ALKRIDEXSD IVAASPGRKI XIDHHLYPED FCRITISHPE ISSTSELVFR DATA SEQUENCE LICRXGYFSD ISKEGAECIY TGXXTDTGGF TYNSNNREIY FIISELLSKG DATA SEQUENCE IDKDDIYRKV YNTYSESRLR LXGYVLSNXK VYKDYNSALI SLTKEEQGKF DATA SEQUENCE DYIKGDSEGF VNIPLSIKNV CFSCFLREDT EXXXIKISLR SVGKFPCNRL DATA SEQUENCE AAEFFNGGGH LNASGGEFYG TXEEAVKVFE QALEKYKPLL KE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.808 176.870 -0.103 0.000 1.165 2 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 2 L CB 0.000 41.859 42.059 -0.333 0.000 0.961 3 T N 2.381 116.887 114.554 -0.080 0.000 2.909 3 T HA 0.240 4.589 4.350 -0.002 0.000 0.289 3 T C -0.024 174.639 174.700 -0.061 0.000 1.005 3 T CA -0.170 61.889 62.100 -0.068 0.000 1.084 3 T CB 1.262 70.095 68.868 -0.059 0.000 0.975 3 T HN -0.008 nan 8.240 nan 0.000 0.509 4 K N 2.817 123.180 120.400 -0.062 0.000 2.219 4 K HA 0.269 4.588 4.320 -0.002 0.000 0.280 4 K C 0.512 177.062 176.600 -0.083 0.000 1.104 4 K CA -0.283 55.963 56.287 -0.068 0.000 0.925 4 K CB 0.601 33.065 32.500 -0.059 0.000 1.261 4 K HN 0.296 nan 8.250 nan 0.000 0.445 5 V N 3.568 123.406 119.914 -0.126 0.000 2.492 5 V HA 0.001 4.120 4.120 -0.002 0.000 0.241 5 V C 1.074 176.987 176.094 -0.302 0.000 1.041 5 V CA 0.597 62.772 62.300 -0.207 0.000 1.057 5 V CB 0.084 31.737 31.823 -0.283 0.000 0.711 5 V HN 0.623 nan 8.190 nan 0.000 0.468 6 I N 1.386 121.782 120.570 -0.289 0.000 2.588 6 I HA 0.291 4.460 4.170 -0.002 0.000 0.283 6 I C 0.715 176.797 176.117 -0.059 0.000 1.119 6 I CA -0.160 61.038 61.300 -0.169 0.000 1.419 6 I CB 0.777 38.713 38.000 -0.106 0.000 1.394 6 I HN 0.185 nan 8.210 nan 0.000 0.562 7 A N 5.039 127.842 122.820 -0.029 0.000 2.492 7 A HA 0.019 4.338 4.320 -0.002 0.000 0.254 7 A C 1.084 178.611 177.584 -0.096 0.000 1.091 7 A CA -0.258 51.700 52.037 -0.131 0.000 0.768 7 A CB 0.497 19.277 19.000 -0.366 0.000 1.028 7 A HN 0.823 nan 8.150 nan 0.000 0.498 8 Q N 3.151 122.909 119.800 -0.070 0.000 2.181 8 Q HA -0.178 4.160 4.340 -0.002 0.000 0.205 8 Q C 1.975 177.968 176.000 -0.012 0.000 0.980 8 Q CA 2.659 58.442 55.803 -0.032 0.000 0.862 8 Q CB -0.356 28.363 28.738 -0.033 0.000 0.905 8 Q HN 0.933 nan 8.270 nan 0.000 0.429 9 A N -0.340 122.451 122.820 -0.049 0.000 1.877 9 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 9 A C 1.794 179.454 177.584 0.128 0.000 1.186 9 A CA 1.775 53.813 52.037 0.001 0.000 0.620 9 A CB -0.949 18.027 19.000 -0.041 0.000 0.822 9 A HN 0.536 nan 8.150 nan 0.000 0.443 10 H N -0.109 118.973 119.070 0.019 0.000 2.353 10 H HA -0.025 4.530 4.556 -0.001 0.000 0.300 10 H C 2.017 177.359 175.328 0.023 0.000 1.090 10 H CA 1.405 57.459 56.048 0.010 0.000 1.327 10 H CB -0.537 29.217 29.762 -0.013 0.000 1.383 10 H HN 0.505 nan 8.280 nan 0.000 0.508 11 I N 0.506 121.168 120.570 0.153 0.000 2.286 11 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 11 I C 1.850 178.050 176.117 0.138 0.000 1.115 11 I CA 1.231 62.606 61.300 0.126 0.000 1.392 11 I CB -0.095 37.944 38.000 0.064 0.000 1.065 11 I HN 0.123 nan 8.210 nan 0.000 0.418 12 D N -0.328 120.134 120.400 0.104 0.000 2.117 12 D HA -0.211 4.428 4.640 -0.002 0.000 0.198 12 D C 1.987 178.351 176.300 0.106 0.000 0.982 12 D CA 1.376 55.428 54.000 0.087 0.000 0.828 12 D CB -0.427 40.402 40.800 0.048 0.000 0.967 12 D HN 0.482 nan 8.370 nan 0.000 0.464 13 H N -1.074 117.970 119.070 -0.043 0.000 2.321 13 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 13 H C 2.082 177.200 175.328 -0.350 0.000 1.087 13 H CA 0.950 56.881 56.048 -0.194 0.000 1.319 13 H CB -0.046 29.565 29.762 -0.252 0.000 1.379 13 H HN 0.035 nan 8.280 nan 0.000 0.501 14 F N 1.250 121.027 119.950 -0.289 0.000 2.134 14 F HA -0.181 4.344 4.527 -0.002 0.000 0.299 14 F C 2.372 178.207 175.800 0.059 0.000 1.097 14 F CA 1.766 59.602 58.000 -0.274 0.000 1.264 14 F CB -0.699 38.203 39.000 -0.162 0.000 1.001 14 F HN 0.027 nan 8.300 nan 0.000 0.479 15 T N 0.749 115.316 114.554 0.021 0.000 2.759 15 T HA -0.258 4.091 4.350 -0.002 0.000 0.269 15 T C 1.992 176.772 174.700 0.134 0.000 1.042 15 T CA 1.736 63.889 62.100 0.089 0.000 1.140 15 T CB -0.328 68.641 68.868 0.169 0.000 0.864 15 T HN 0.300 nan 8.240 nan 0.000 0.455 16 K N -0.264 120.196 120.400 0.100 0.000 1.973 16 K HA -0.156 4.163 4.320 -0.002 0.000 0.212 16 K C 2.109 178.840 176.600 0.218 0.000 1.047 16 K CA 1.539 57.921 56.287 0.158 0.000 0.937 16 K CB -0.229 32.391 32.500 0.200 0.000 0.721 16 K HN 0.276 nan 8.250 nan 0.000 0.440 17 W N 0.714 122.004 121.300 -0.016 0.000 2.304 17 W HA -0.237 4.422 4.660 -0.001 0.000 0.315 17 W C 2.184 178.609 176.519 -0.156 0.000 1.233 17 W CA 0.940 58.236 57.345 -0.082 0.000 1.261 17 W CB -1.437 27.963 29.460 -0.100 0.000 1.150 17 W HN 0.220 nan 8.180 nan 0.000 0.494 18 F N 1.661 121.478 119.950 -0.222 0.000 2.091 18 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 18 F C 2.092 177.818 175.800 -0.124 0.000 1.103 18 F CA 2.472 60.287 58.000 -0.308 0.000 1.228 18 F CB -0.657 38.036 39.000 -0.511 0.000 0.984 18 F HN -0.033 nan 8.300 nan 0.000 0.477 19 E N -0.368 119.639 120.200 -0.322 0.000 2.208 19 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 19 E C 2.240 178.691 176.600 -0.248 0.000 0.988 19 E CA 0.736 56.900 56.400 -0.393 0.000 0.828 19 E CB -0.204 29.446 29.700 -0.083 0.000 0.763 19 E HN 0.443 nan 8.360 nan 0.000 0.478 20 R N 1.061 121.483 120.500 -0.129 0.000 2.161 20 R HA 0.108 4.447 4.340 -0.002 0.000 0.213 20 R C 0.593 176.828 176.300 -0.109 0.000 1.055 20 R CA 0.416 56.468 56.100 -0.081 0.000 0.996 20 R CB 0.153 30.450 30.300 -0.006 0.000 0.901 20 R HN -0.001 nan 8.270 nan 0.000 0.456 21 A N 0.988 123.729 122.820 -0.132 0.000 2.445 21 A HA 0.059 4.378 4.320 -0.002 0.000 0.242 21 A C -0.250 177.253 177.584 -0.136 0.000 1.075 21 A CA -0.103 51.864 52.037 -0.116 0.000 0.777 21 A CB 0.401 19.355 19.000 -0.078 0.000 1.013 21 A HN 0.386 nan 8.150 nan 0.000 0.493 22 D N 0.514 120.858 120.400 -0.093 0.000 2.716 22 D HA 0.115 4.754 4.640 -0.002 0.000 0.273 22 D C -0.215 176.051 176.300 -0.057 0.000 1.024 22 D CA 0.925 54.875 54.000 -0.083 0.000 0.944 22 D CB 0.245 41.007 40.800 -0.062 0.000 1.186 22 D HN 0.503 nan 8.370 nan 0.000 0.485 23 K N 0.865 121.242 120.400 -0.038 0.000 2.274 23 K HA 0.567 4.886 4.320 -0.002 0.000 0.262 23 K C -0.523 176.079 176.600 0.004 0.000 0.961 23 K CA -0.088 56.191 56.287 -0.013 0.000 0.833 23 K CB 2.481 34.977 32.500 -0.007 0.000 1.102 23 K HN -0.077 nan 8.250 nan 0.000 0.436 24 I N 2.354 122.941 120.570 0.029 0.000 2.545 24 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 24 I C -0.899 175.263 176.117 0.075 0.000 1.040 24 I CA -1.355 59.985 61.300 0.067 0.000 1.068 24 I CB 2.140 40.206 38.000 0.111 0.000 1.251 24 I HN 0.159 nan 8.210 nan 0.000 0.424 25 V N 6.513 126.476 119.914 0.082 0.000 2.540 25 V HA 0.496 4.615 4.120 -0.002 0.000 0.302 25 V C -0.271 175.885 176.094 0.104 0.000 1.035 25 V CA -0.473 61.869 62.300 0.071 0.000 0.873 25 V CB 2.298 34.146 31.823 0.042 0.000 0.992 25 V HN 0.458 nan 8.190 nan 0.000 0.428 26 I N 5.012 125.640 120.570 0.095 0.000 2.362 26 I HA 0.538 4.707 4.170 -0.002 0.000 0.289 26 I C -0.581 175.592 176.117 0.093 0.000 0.994 26 I CA -0.632 60.735 61.300 0.111 0.000 1.158 26 I CB 1.875 39.940 38.000 0.108 0.000 1.315 26 I HN 0.264 nan 8.210 nan 0.000 0.451 27 V N 4.806 124.812 119.914 0.154 0.000 2.715 27 V HA 0.596 4.715 4.120 -0.002 0.000 0.310 27 V C -0.150 176.102 176.094 0.263 0.000 1.054 27 V CA -0.377 62.021 62.300 0.163 0.000 0.928 27 V CB 2.024 33.964 31.823 0.196 0.000 1.007 27 V HN 0.782 nan 8.190 nan 0.000 0.437 28 S N 0.280 116.041 115.700 0.103 0.000 2.697 28 S HA 0.605 5.074 4.470 -0.002 0.000 0.289 28 S C -0.930 173.591 174.600 -0.133 0.000 1.149 28 S CA -0.669 57.593 58.200 0.103 0.000 0.850 28 S CB 1.285 64.476 63.200 -0.014 0.000 1.151 28 S HN 1.100 nan 8.310 nan 0.000 0.491 29 H N -0.099 118.936 119.070 -0.057 0.000 2.679 29 H HA 0.554 5.109 4.556 -0.002 0.000 0.369 29 H C 0.518 175.782 175.328 -0.105 0.000 1.178 29 H CA -0.295 55.644 56.048 -0.181 0.000 1.419 29 H CB -0.118 29.610 29.762 -0.057 0.000 1.458 29 H HN 0.301 nan 8.280 nan 0.000 0.605 30 V N 2.319 122.293 119.914 0.099 0.000 2.928 30 V HA -0.065 4.054 4.120 -0.002 0.000 0.307 30 V C 0.273 176.491 176.094 0.207 0.000 1.105 30 V CA 1.136 63.482 62.300 0.076 0.000 1.223 30 V CB -0.097 31.734 31.823 0.013 0.000 0.930 30 V HN 1.157 nan 8.190 nan 0.000 0.499 31 S N 4.941 120.707 115.700 0.109 0.000 3.524 31 S HA -0.121 4.348 4.470 -0.002 0.000 0.377 31 S C -1.891 172.811 174.600 0.171 0.000 0.949 31 S CA 0.548 58.819 58.200 0.118 0.000 1.264 31 S CB -1.482 61.785 63.200 0.113 0.000 0.918 31 S HN 0.948 nan 8.310 nan 0.000 0.517 32 P HA 0.215 nan 4.420 nan 0.000 0.266 32 P C -0.035 177.284 177.300 0.032 0.000 1.195 32 P CA 0.083 63.107 63.100 -0.126 0.000 0.768 32 P CB 0.588 32.196 31.700 -0.153 0.000 0.838 33 D N 1.214 121.646 120.400 0.054 0.000 2.666 33 D HA 0.254 4.893 4.640 -0.002 0.000 0.252 33 D C 1.798 178.142 176.300 0.073 0.000 1.143 33 D CA -0.573 53.505 54.000 0.130 0.000 1.096 33 D CB -0.642 40.297 40.800 0.232 0.000 1.260 33 D HN 0.302 nan 8.370 nan 0.000 0.633 34 G N -0.669 108.212 108.800 0.135 0.000 2.513 34 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.219 34 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.219 34 G C 1.163 176.083 174.900 0.033 0.000 1.160 34 G CA 1.458 46.608 45.100 0.083 0.000 0.767 34 G HN 0.608 nan 8.290 nan 0.000 0.571 35 D N 0.243 120.684 120.400 0.070 0.000 2.234 35 D HA 0.179 4.818 4.640 -0.002 0.000 0.205 35 D C 2.651 178.985 176.300 0.057 0.000 0.962 35 D CA 1.089 55.126 54.000 0.061 0.000 0.855 35 D CB -0.278 40.580 40.800 0.096 0.000 0.951 35 D HN 0.246 nan 8.370 nan 0.000 0.500 36 A N 0.438 123.275 122.820 0.028 0.000 1.872 36 A HA -0.059 4.260 4.320 -0.002 0.000 0.214 36 A C 2.117 179.636 177.584 -0.108 0.000 1.187 36 A CA 0.831 52.823 52.037 -0.075 0.000 0.614 36 A CB -0.444 18.325 19.000 -0.385 0.000 0.826 36 A HN 0.236 nan 8.150 nan 0.000 0.442 37 I N 0.075 120.548 120.570 -0.162 0.000 2.286 37 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 37 I C 2.700 178.710 176.117 -0.178 0.000 1.104 37 I CA 1.440 62.585 61.300 -0.258 0.000 1.397 37 I CB -2.053 35.684 38.000 -0.439 0.000 1.072 37 I HN 0.334 nan 8.210 nan 0.000 0.417 38 G N 1.161 109.897 108.800 -0.108 0.000 2.418 38 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 38 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 38 G C 1.812 176.722 174.900 0.016 0.000 1.158 38 G CA 1.391 46.466 45.100 -0.042 0.000 0.771 38 G HN 0.528 nan 8.290 nan 0.000 0.545 39 S N 0.372 116.085 115.700 0.022 0.000 2.387 39 S HA -0.034 4.435 4.470 -0.002 0.000 0.226 39 S C 2.437 177.072 174.600 0.059 0.000 1.026 39 S CA 1.591 59.824 58.200 0.055 0.000 0.972 39 S CB -0.343 62.892 63.200 0.058 0.000 0.814 39 S HN 0.221 nan 8.310 nan 0.000 0.477 40 S N 2.243 117.956 115.700 0.021 0.000 2.368 40 S HA 0.161 4.630 4.470 -0.002 0.000 0.224 40 S C 1.792 176.413 174.600 0.035 0.000 1.029 40 S CA 1.244 59.456 58.200 0.019 0.000 0.988 40 S CB -0.540 62.634 63.200 -0.042 0.000 0.838 40 S HN 0.443 nan 8.310 nan 0.000 0.462 41 L N 0.890 122.106 121.223 -0.013 0.000 2.291 41 L HA 0.030 4.369 4.340 -0.002 0.000 0.214 41 L C 2.603 179.601 176.870 0.213 0.000 1.120 41 L CA 0.799 55.650 54.840 0.018 0.000 0.799 41 L CB -0.875 41.146 42.059 -0.063 0.000 0.925 41 L HN 0.403 nan 8.230 nan 0.000 0.446 42 G N 0.323 109.241 108.800 0.196 0.000 2.394 42 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.214 42 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.214 42 G C 1.527 176.578 174.900 0.250 0.000 1.176 42 G CA 0.409 45.657 45.100 0.246 0.000 0.786 42 G HN 0.188 nan 8.290 nan 0.000 0.533 43 L N -0.447 120.899 121.223 0.204 0.000 2.056 43 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 43 L C 2.480 179.499 176.870 0.248 0.000 1.078 43 L CA 1.620 56.600 54.840 0.232 0.000 0.749 43 L CB -0.888 41.276 42.059 0.175 0.000 0.901 43 L HN 0.350 nan 8.230 nan 0.000 0.433 44 Y N 0.218 120.550 120.300 0.053 0.000 2.053 44 Y HA -0.380 4.169 4.550 -0.002 0.000 0.277 44 Y C 2.640 178.517 175.900 -0.038 0.000 1.159 44 Y CA 2.450 60.524 58.100 -0.044 0.000 1.125 44 Y CB -0.839 37.510 38.460 -0.185 0.000 0.969 44 Y HN 0.446 nan 8.280 nan 0.000 0.492 45 H N -1.668 117.395 119.070 -0.013 0.000 2.353 45 H HA -0.195 4.360 4.556 -0.002 0.000 0.298 45 H C 1.949 177.218 175.328 -0.098 0.000 1.103 45 H CA 1.962 57.933 56.048 -0.128 0.000 1.293 45 H CB -0.589 29.206 29.762 0.055 0.000 1.372 45 H HN 0.470 nan 8.280 nan 0.000 0.501 46 F N 1.193 121.165 119.950 0.036 0.000 2.075 46 F HA -0.194 4.333 4.527 -0.002 0.000 0.297 46 F C 1.941 177.707 175.800 -0.056 0.000 1.113 46 F CA 1.368 59.356 58.000 -0.020 0.000 1.218 46 F CB -0.734 38.250 39.000 -0.027 0.000 0.984 46 F HN 0.026 nan 8.300 nan 0.000 0.472 47 L N 0.097 121.072 121.223 -0.414 0.000 2.042 47 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 47 L C 2.178 178.823 176.870 -0.374 0.000 1.076 47 L CA 1.925 56.512 54.840 -0.421 0.000 0.749 47 L CB -0.929 41.093 42.059 -0.062 0.000 0.893 47 L HN 0.182 nan 8.230 nan 0.000 0.432 48 D N -0.409 119.754 120.400 -0.394 0.000 2.219 48 D HA -0.159 4.480 4.640 -0.002 0.000 0.205 48 D C 2.224 178.368 176.300 -0.260 0.000 0.970 48 D CA 1.131 54.909 54.000 -0.371 0.000 0.851 48 D CB 0.160 40.599 40.800 -0.601 0.000 0.943 48 D HN 0.281 nan 8.370 nan 0.000 0.488 49 S N -1.167 114.377 115.700 -0.261 0.000 2.522 49 S HA -0.048 4.421 4.470 -0.002 0.000 0.227 49 S C 1.209 175.691 174.600 -0.197 0.000 0.986 49 S CA 0.216 58.311 58.200 -0.176 0.000 0.929 49 S CB -0.002 63.130 63.200 -0.113 0.000 0.769 49 S HN 0.107 nan 8.310 nan 0.000 0.529 50 Q N 1.636 121.260 119.800 -0.293 0.000 2.286 50 Q HA 0.227 4.566 4.340 -0.002 0.000 0.281 50 Q C -0.522 175.363 176.000 -0.193 0.000 0.897 50 Q CA 0.119 55.777 55.803 -0.242 0.000 1.023 50 Q CB -0.501 28.054 28.738 -0.305 0.000 1.151 50 Q HN 0.660 nan 8.270 nan 0.000 0.445 51 D N 1.153 121.462 120.400 -0.151 0.000 2.697 51 D HA -0.196 4.443 4.640 -0.002 0.000 0.235 51 D C -0.985 175.233 176.300 -0.137 0.000 1.167 51 D CA 1.020 54.947 54.000 -0.122 0.000 0.656 51 D CB -0.415 40.326 40.800 -0.099 0.000 1.025 51 D HN 0.164 nan 8.370 nan 0.000 0.419 52 K N 0.307 120.621 120.400 -0.142 0.000 2.435 52 K HA 0.553 4.872 4.320 -0.002 0.000 0.251 52 K C -0.097 176.453 176.600 -0.082 0.000 0.954 52 K CA -1.118 55.095 56.287 -0.122 0.000 0.820 52 K CB 1.461 33.876 32.500 -0.142 0.000 1.292 52 K HN 0.062 nan 8.250 nan 0.000 0.436 53 I N 2.791 123.332 120.570 -0.049 0.000 2.337 53 I HA 0.167 4.336 4.170 -0.002 0.000 0.291 53 I C -0.588 175.538 176.117 0.013 0.000 1.046 53 I CA -0.627 60.667 61.300 -0.011 0.000 1.324 53 I CB 0.805 38.804 38.000 -0.001 0.000 1.409 53 I HN 0.116 nan 8.210 nan 0.000 0.494 54 V N 5.807 125.751 119.914 0.051 0.000 2.686 54 V HA 0.494 4.613 4.120 -0.002 0.000 0.306 54 V C -0.494 175.720 176.094 0.201 0.000 1.065 54 V CA -0.831 61.540 62.300 0.118 0.000 0.894 54 V CB 1.990 33.880 31.823 0.110 0.000 1.004 54 V HN 0.650 nan 8.190 nan 0.000 0.424 55 N N 2.015 120.783 118.700 0.113 0.000 2.295 55 N HA 0.575 5.314 4.740 -0.002 0.000 0.293 55 N C -1.181 174.313 175.510 -0.027 0.000 1.040 55 N CA -0.365 52.692 53.050 0.013 0.000 0.840 55 N CB 2.800 41.246 38.487 -0.068 0.000 1.468 55 N HN 0.440 nan 8.380 nan 0.000 0.478 56 V N 3.356 123.193 119.914 -0.129 0.000 2.407 56 V HA 0.529 4.648 4.120 -0.002 0.000 0.278 56 V C 0.257 176.293 176.094 -0.097 0.000 1.037 56 V CA -0.410 61.815 62.300 -0.124 0.000 0.900 56 V CB 0.905 32.576 31.823 -0.253 0.000 0.983 56 V HN 0.492 nan 8.190 nan 0.000 0.459 57 I N 5.838 126.382 120.570 -0.045 0.000 2.499 57 I HA 0.647 4.816 4.170 -0.002 0.000 0.288 57 I C -0.576 175.538 176.117 -0.004 0.000 1.048 57 I CA -0.875 60.417 61.300 -0.013 0.000 1.062 57 I CB 2.150 40.151 38.000 0.001 0.000 1.238 57 I HN 0.499 nan 8.210 nan 0.000 0.426 58 V N 3.551 123.479 119.914 0.023 0.000 2.962 58 V HA 0.609 4.728 4.120 -0.002 0.000 0.313 58 V C -2.421 173.695 176.094 0.038 0.000 1.099 58 V CA -1.554 60.745 62.300 -0.002 0.000 0.971 58 V CB 1.955 33.786 31.823 0.014 0.000 1.028 58 V HN 0.549 nan 8.190 nan 0.000 0.430 59 P HA 0.086 nan 4.420 nan 0.000 0.236 59 P C 0.135 177.470 177.300 0.058 0.000 1.177 59 P CA 0.667 63.790 63.100 0.039 0.000 0.773 59 P CB 0.310 31.968 31.700 -0.070 0.000 0.878 60 N N -1.366 117.355 118.700 0.035 0.000 2.455 60 N HA 0.487 5.226 4.740 -0.002 0.000 0.278 60 N C -1.045 174.464 175.510 -0.002 0.000 1.291 60 N CA -0.797 52.261 53.050 0.014 0.000 0.780 60 N CB 2.200 40.694 38.487 0.012 0.000 1.520 60 N HN -0.200 nan 8.380 nan 0.000 0.486 61 A N 0.969 123.737 122.820 -0.087 0.000 2.445 61 A HA 0.396 4.715 4.320 -0.002 0.000 0.242 61 A C -0.568 176.898 177.584 -0.197 0.000 1.075 61 A CA 0.085 51.970 52.037 -0.255 0.000 0.777 61 A CB -0.391 18.439 19.000 -0.282 0.000 1.013 61 A HN 0.531 nan 8.150 nan 0.000 0.493 62 F N 0.269 120.146 119.950 -0.121 0.000 2.450 62 F HA 0.725 5.251 4.527 -0.002 0.000 0.328 62 F C -2.511 173.136 175.800 -0.255 0.000 1.068 62 F CA -3.324 54.573 58.000 -0.172 0.000 1.007 62 F CB -0.473 38.420 39.000 -0.177 0.000 1.251 62 F HN 0.247 nan 8.300 nan 0.000 0.492 63 P HA 0.068 nan 4.420 nan 0.000 0.268 63 P C -0.067 176.958 177.300 -0.457 0.000 1.208 63 P CA 0.049 62.808 63.100 -0.568 0.000 0.777 63 P CB 0.620 31.494 31.700 -1.376 0.000 0.875 64 D N 0.600 120.800 120.400 -0.333 0.000 2.218 64 D HA -0.111 4.528 4.640 -0.002 0.000 0.204 64 D C 1.347 177.674 176.300 0.044 0.000 0.976 64 D CA 1.149 55.089 54.000 -0.101 0.000 0.853 64 D CB -0.508 40.280 40.800 -0.020 0.000 0.939 64 D HN 0.483 nan 8.370 nan 0.000 0.481 65 F N -1.018 119.023 119.950 0.152 0.000 2.771 65 F HA 0.151 4.676 4.527 -0.002 0.000 0.299 65 F C 1.320 177.318 175.800 0.330 0.000 1.177 65 F CA 0.138 58.263 58.000 0.209 0.000 1.450 65 F CB -0.368 38.702 39.000 0.116 0.000 1.114 65 F HN -0.162 nan 8.300 nan 0.000 0.587 66 L N 0.106 121.422 121.223 0.154 0.000 2.731 66 L HA 0.239 4.578 4.340 -0.002 0.000 0.240 66 L C 1.882 178.629 176.870 -0.206 0.000 1.120 66 L CA 0.205 55.025 54.840 -0.033 0.000 0.913 66 L CB -0.429 41.575 42.059 -0.093 0.000 1.213 66 L HN -0.098 nan 8.230 nan 0.000 0.515 67 K N 0.293 120.738 120.400 0.076 0.000 2.147 67 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 67 K C 0.863 177.485 176.600 0.036 0.000 1.049 67 K CA 0.445 56.799 56.287 0.111 0.000 0.936 67 K CB -0.409 32.178 32.500 0.145 0.000 0.722 67 K HN 0.392 nan 8.250 nan 0.000 0.446 71 G N 1.931 110.792 108.800 0.102 0.000 2.213 71 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.236 71 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.236 71 G C 1.038 175.826 174.900 -0.187 0.000 0.991 71 G CA 1.174 46.253 45.100 -0.035 0.000 0.629 71 G HN 1.153 nan 8.290 nan 0.000 0.517 72 S N 0.482 116.085 115.700 -0.162 0.000 2.399 72 S HA -0.027 4.442 4.470 -0.002 0.000 0.231 72 S C 1.938 176.543 174.600 0.009 0.000 1.022 72 S CA 1.734 59.815 58.200 -0.197 0.000 0.983 72 S CB -0.295 62.759 63.200 -0.243 0.000 0.803 72 S HN 0.592 nan 8.310 nan 0.000 0.480 73 K N 1.040 121.456 120.400 0.026 0.000 2.280 73 K HA -0.020 4.299 4.320 -0.002 0.000 0.202 73 K C 0.976 177.588 176.600 0.019 0.000 1.047 73 K CA 1.301 57.622 56.287 0.056 0.000 0.942 73 K CB -0.167 32.360 32.500 0.045 0.000 0.739 73 K HN 0.510 nan 8.250 nan 0.000 0.457 74 D N 0.576 120.945 120.400 -0.050 0.000 2.339 74 D HA 0.058 4.697 4.640 -0.002 0.000 0.217 74 D C 0.454 176.677 176.300 -0.128 0.000 1.050 74 D CA 0.227 54.175 54.000 -0.087 0.000 0.856 74 D CB 0.328 41.057 40.800 -0.119 0.000 0.922 74 D HN 0.160 nan 8.370 nan 0.000 0.518 75 I N 1.817 122.326 120.570 -0.101 0.000 2.618 75 I HA -0.064 4.105 4.170 -0.002 0.000 0.284 75 I C 0.160 176.294 176.117 0.028 0.000 1.146 75 I CA -0.306 60.950 61.300 -0.074 0.000 1.425 75 I CB 0.727 38.711 38.000 -0.027 0.000 1.383 75 I HN -0.167 nan 8.210 nan 0.000 0.562 76 L N 8.230 129.449 121.223 -0.007 0.000 2.265 76 L HA 0.327 4.666 4.340 -0.002 0.000 0.288 76 L C -0.663 176.281 176.870 0.124 0.000 1.058 76 L CA -0.273 54.592 54.840 0.041 0.000 0.809 76 L CB 0.885 42.894 42.059 -0.083 0.000 1.179 76 L HN 0.333 nan 8.230 nan 0.000 0.429 77 L N 6.272 127.616 121.223 0.202 0.000 2.278 77 L HA 0.152 4.491 4.340 -0.002 0.000 0.287 77 L C 0.679 177.648 176.870 0.166 0.000 1.072 77 L CA 0.389 55.321 54.840 0.154 0.000 0.819 77 L CB 0.338 42.443 42.059 0.078 0.000 1.176 77 L HN 0.666 nan 8.230 nan 0.000 0.435 78 Y N 2.234 122.547 120.300 0.022 0.000 2.274 78 Y HA -0.259 4.290 4.550 -0.002 0.000 0.290 78 Y C 1.751 177.639 175.900 -0.021 0.000 1.145 78 Y CA 1.816 59.919 58.100 0.006 0.000 1.203 78 Y CB 0.253 38.700 38.460 -0.021 0.000 0.984 78 Y HN 0.842 nan 8.280 nan 0.000 0.533 79 D N -0.782 119.649 120.400 0.051 0.000 2.338 79 D HA -0.050 4.589 4.640 -0.002 0.000 0.239 79 D C 1.111 177.310 176.300 -0.168 0.000 1.095 79 D CA 0.518 54.489 54.000 -0.048 0.000 0.888 79 D CB -0.319 40.477 40.800 -0.006 0.000 0.899 79 D HN 0.432 nan 8.370 nan 0.000 0.525 80 R N -1.591 118.755 120.500 -0.256 0.000 2.612 80 R HA 0.139 4.478 4.340 -0.002 0.000 0.260 80 R C -0.258 175.575 176.300 -0.779 0.000 0.943 80 R CA -0.079 55.717 56.100 -0.506 0.000 1.036 80 R CB 0.603 30.546 30.300 -0.595 0.000 1.520 80 R HN 0.064 nan 8.270 nan 0.000 0.563 81 Y N 0.855 121.100 120.300 -0.092 0.000 2.685 81 Y HA 0.236 4.785 4.550 -0.002 0.000 0.284 81 Y C 1.307 177.117 175.900 -0.150 0.000 0.944 81 Y CA -0.838 57.243 58.100 -0.032 0.000 1.107 81 Y CB 0.413 38.937 38.460 0.107 0.000 1.188 81 Y HN -0.034 nan 8.280 nan 0.000 0.635 82 Q N 0.604 120.246 119.800 -0.263 0.000 2.030 82 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 82 Q C 2.035 177.919 176.000 -0.193 0.000 0.986 82 Q CA 2.133 57.610 55.803 -0.544 0.000 0.843 82 Q CB 0.191 28.587 28.738 -0.569 0.000 0.904 82 Q HN 0.494 nan 8.270 nan 0.000 0.420 83 E N -0.088 120.086 120.200 -0.042 0.000 2.049 83 E HA -0.203 4.146 4.350 -0.002 0.000 0.198 83 E C 1.776 178.468 176.600 0.154 0.000 1.007 83 E CA 1.226 57.654 56.400 0.048 0.000 0.809 83 E CB -0.430 29.302 29.700 0.054 0.000 0.749 83 E HN 0.379 nan 8.360 nan 0.000 0.450 84 F N 1.268 121.224 119.950 0.010 0.000 2.069 84 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 84 F C 2.272 178.092 175.800 0.035 0.000 1.113 84 F CA 1.555 59.568 58.000 0.021 0.000 1.214 84 F CB -1.179 37.835 39.000 0.024 0.000 0.978 84 F HN 0.023 nan 8.300 nan 0.000 0.474 85 A N 0.396 123.212 122.820 -0.007 0.000 1.873 85 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 85 A C 2.076 179.701 177.584 0.069 0.000 1.193 85 A CA 2.160 54.167 52.037 -0.051 0.000 0.629 85 A CB -1.272 17.806 19.000 0.131 0.000 0.826 85 A HN 0.461 nan 8.150 nan 0.000 0.447 86 D N -0.345 120.133 120.400 0.131 0.000 2.133 86 D HA -0.167 4.472 4.640 -0.002 0.000 0.195 86 D C 1.931 178.286 176.300 0.092 0.000 0.997 86 D CA 1.606 55.691 54.000 0.142 0.000 0.840 86 D CB -0.290 40.580 40.800 0.118 0.000 0.947 86 D HN 0.535 nan 8.370 nan 0.000 0.452 87 K N 0.079 120.538 120.400 0.099 0.000 2.026 87 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 87 K C 2.397 179.037 176.600 0.067 0.000 1.048 87 K CA 0.596 56.941 56.287 0.097 0.000 0.929 87 K CB -0.222 32.371 32.500 0.156 0.000 0.713 87 K HN 0.153 nan 8.250 nan 0.000 0.439 88 L N 1.094 122.335 121.223 0.030 0.000 2.042 88 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 88 L C 1.642 178.513 176.870 0.002 0.000 1.076 88 L CA 0.769 55.599 54.840 -0.016 0.000 0.749 88 L CB -0.434 41.540 42.059 -0.143 0.000 0.893 88 L HN 0.138 nan 8.230 nan 0.000 0.432 92 A N 1.576 124.395 122.820 -0.002 0.000 2.450 92 A HA 0.118 4.437 4.320 -0.002 0.000 0.255 92 A C 0.773 178.335 177.584 -0.037 0.000 1.096 92 A CA 0.080 52.112 52.037 -0.008 0.000 0.778 92 A CB 0.258 19.264 19.000 0.009 0.000 1.031 92 A HN 0.040 nan 8.150 nan 0.000 0.494 93 D N 0.869 121.241 120.400 -0.047 0.000 2.149 93 D HA 0.009 4.648 4.640 -0.002 0.000 0.201 93 D C 0.190 176.407 176.300 -0.139 0.000 0.972 93 D CA 1.508 55.452 54.000 -0.093 0.000 0.835 93 D CB 0.110 40.859 40.800 -0.084 0.000 0.966 93 D HN 0.257 nan 8.370 nan 0.000 0.476 94 V N 1.389 121.267 119.914 -0.059 0.000 2.638 94 V HA 0.349 4.468 4.120 -0.002 0.000 0.306 94 V C -0.314 175.824 176.094 0.073 0.000 1.052 94 V CA -0.673 61.619 62.300 -0.012 0.000 0.885 94 V CB 2.840 34.744 31.823 0.135 0.000 0.999 94 V HN -0.085 nan 8.190 nan 0.000 0.424 95 I N 3.569 124.192 120.570 0.089 0.000 2.382 95 I HA 0.368 4.537 4.170 -0.002 0.000 0.285 95 I C -0.547 175.678 176.117 0.180 0.000 1.007 95 I CA -0.214 61.161 61.300 0.125 0.000 1.142 95 I CB 1.447 39.511 38.000 0.105 0.000 1.289 95 I HN 0.523 nan 8.210 nan 0.000 0.453 96 C N 5.307 124.718 119.300 0.184 0.000 2.325 96 C HA 0.330 4.789 4.460 -0.002 0.000 0.347 96 C C 0.604 175.676 174.990 0.136 0.000 1.263 96 C CA -0.726 58.385 59.018 0.154 0.000 1.806 96 C CB -0.487 27.343 27.740 0.151 0.000 2.405 96 C HN 0.725 nan 8.230 nan 0.000 0.537 97 C N 5.301 124.642 119.300 0.069 0.000 2.203 97 C HA 0.489 4.948 4.460 -0.002 0.000 0.325 97 C C 0.002 174.927 174.990 -0.109 0.000 1.156 97 C CA -0.503 58.525 59.018 0.016 0.000 1.597 97 C CB -1.601 26.003 27.740 -0.227 0.000 2.148 97 C HN 0.694 nan 8.230 nan 0.000 0.472 98 L N 3.218 124.512 121.223 0.118 0.000 2.295 98 L HA 0.438 4.777 4.340 -0.002 0.000 0.285 98 L C 0.678 177.714 176.870 0.277 0.000 1.035 98 L CA 0.781 55.696 54.840 0.125 0.000 0.806 98 L CB 0.669 42.799 42.059 0.118 0.000 1.214 98 L HN 0.711 nan 8.230 nan 0.000 0.426 99 D N 2.096 122.645 120.400 0.249 0.000 3.041 99 D HA -0.255 4.384 4.640 -0.002 0.000 0.220 99 D C -0.853 175.798 176.300 0.584 0.000 1.157 99 D CA 1.487 55.750 54.000 0.438 0.000 0.876 99 D CB -0.926 40.131 40.800 0.429 0.000 1.107 99 D HN 0.331 nan 8.370 nan 0.000 0.422 100 F N -1.614 118.493 119.950 0.262 0.000 2.654 100 F HA 0.610 5.136 4.527 -0.002 0.000 0.308 100 F C 0.078 175.996 175.800 0.196 0.000 1.108 100 F CA -0.788 57.308 58.000 0.160 0.000 0.957 100 F CB 0.613 39.705 39.000 0.154 0.000 1.309 100 F HN -0.182 nan 8.300 nan 0.000 0.446 101 N N 1.007 119.836 118.700 0.215 0.000 2.194 101 N HA 0.566 5.305 4.740 -0.002 0.000 0.231 101 N C -1.107 174.645 175.510 0.404 0.000 1.247 101 N CA 0.202 53.343 53.050 0.153 0.000 0.884 101 N CB 1.295 39.838 38.487 0.094 0.000 1.146 101 N HN 0.956 nan 8.380 nan 0.000 0.516 102 A N 0.137 123.285 122.820 0.546 0.000 2.465 102 A HA 0.482 4.801 4.320 -0.002 0.000 0.292 102 A C 0.542 178.277 177.584 0.252 0.000 1.041 102 A CA -0.697 51.588 52.037 0.414 0.000 0.718 102 A CB 0.467 19.603 19.000 0.227 0.000 1.266 102 A HN 0.095 nan 8.150 nan 0.000 0.403 103 L N 1.478 122.641 121.223 -0.099 0.000 2.197 103 L HA -0.270 4.069 4.340 -0.002 0.000 0.215 103 L C 2.635 179.405 176.870 -0.168 0.000 1.095 103 L CA 2.104 56.777 54.840 -0.278 0.000 0.764 103 L CB -0.303 41.502 42.059 -0.423 0.000 0.897 103 L HN 0.944 nan 8.230 nan 0.000 0.436 104 K N -0.834 119.518 120.400 -0.080 0.000 2.362 104 K HA -0.107 4.212 4.320 -0.002 0.000 0.200 104 K C 1.863 178.404 176.600 -0.097 0.000 1.046 104 K CA 0.565 56.805 56.287 -0.078 0.000 0.952 104 K CB -0.128 32.351 32.500 -0.035 0.000 0.753 104 K HN 0.142 nan 8.250 nan 0.000 0.466 105 R N 1.535 121.979 120.500 -0.093 0.000 2.235 105 R HA 0.038 4.377 4.340 -0.002 0.000 0.213 105 R C 1.788 177.921 176.300 -0.279 0.000 1.059 105 R CA 0.792 56.812 56.100 -0.133 0.000 0.997 105 R CB -0.344 29.946 30.300 -0.017 0.000 0.884 105 R HN 0.566 nan 8.270 nan 0.000 0.462 106 I N -1.795 118.536 120.570 -0.398 0.000 3.856 106 I HA 0.243 4.412 4.170 -0.002 0.000 0.333 106 I C -0.853 175.092 176.117 -0.286 0.000 1.525 106 I CA -0.761 60.275 61.300 -0.440 0.000 1.173 106 I CB -0.331 37.278 38.000 -0.652 0.000 1.175 106 I HN -0.258 nan 8.210 nan 0.000 0.424 107 D N 4.099 124.386 120.400 -0.188 0.000 7.152 107 D HA -0.202 4.437 4.640 -0.002 0.000 0.171 107 D C 0.094 176.321 176.300 -0.121 0.000 1.168 107 D CA 1.610 55.537 54.000 -0.122 0.000 0.899 107 D CB 0.046 40.801 40.800 -0.075 0.000 1.500 107 D HN 0.585 nan 8.370 nan 0.000 0.850 111 D N 2.041 122.379 120.400 -0.104 0.000 2.087 111 D HA -0.043 4.596 4.640 -0.002 0.000 0.192 111 D C 1.844 178.124 176.300 -0.033 0.000 0.993 111 D CA 1.763 55.732 54.000 -0.051 0.000 0.828 111 D CB -0.205 40.585 40.800 -0.018 0.000 0.968 111 D HN 0.328 nan 8.370 nan 0.000 0.448 112 I N 1.147 121.701 120.570 -0.025 0.000 2.226 112 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 112 I C 2.343 178.454 176.117 -0.009 0.000 1.100 112 I CA 0.967 62.271 61.300 0.008 0.000 1.374 112 I CB -0.106 37.931 38.000 0.061 0.000 1.057 112 I HN -0.188 nan 8.210 nan 0.000 0.413 113 V N 0.915 120.801 119.914 -0.048 0.000 2.343 113 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 113 V C 2.686 178.786 176.094 0.010 0.000 1.051 113 V CA 1.756 64.049 62.300 -0.012 0.000 1.036 113 V CB -1.433 30.374 31.823 -0.027 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 A N -0.111 122.691 122.820 -0.031 0.000 1.933 114 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 114 A C 2.351 179.950 177.584 0.024 0.000 1.175 114 A CA 2.005 54.038 52.037 -0.007 0.000 0.628 114 A CB -0.611 18.362 19.000 -0.045 0.000 0.814 114 A HN 0.564 nan 8.150 nan 0.000 0.444 115 A N -0.845 121.982 122.820 0.013 0.000 1.970 115 A HA 0.217 4.536 4.320 -0.002 0.000 0.216 115 A C 1.612 179.209 177.584 0.021 0.000 1.170 115 A CA 0.899 52.947 52.037 0.019 0.000 0.645 115 A CB -0.732 18.277 19.000 0.016 0.000 0.816 115 A HN 0.499 nan 8.150 nan 0.000 0.447 116 S N 0.872 116.586 115.700 0.023 0.000 2.558 116 S HA 0.141 4.610 4.470 -0.002 0.000 0.293 116 S C -0.996 173.609 174.600 0.009 0.000 1.292 116 S CA -0.368 57.843 58.200 0.018 0.000 1.063 116 S CB 0.644 63.857 63.200 0.022 0.000 0.831 116 S HN 0.370 nan 8.310 nan 0.000 0.499 117 P HA 0.171 nan 4.420 nan 0.000 0.249 117 P C 0.749 178.012 177.300 -0.062 0.000 1.229 117 P CA -0.010 63.076 63.100 -0.023 0.000 0.788 117 P CB -0.368 31.320 31.700 -0.021 0.000 1.072 118 G N 1.203 109.966 108.800 -0.063 0.000 2.614 118 G HA2 0.068 4.027 3.960 -0.002 0.000 0.239 118 G HA3 0.068 4.027 3.960 -0.002 0.000 0.239 118 G C -0.185 174.601 174.900 -0.190 0.000 1.240 118 G CA -0.539 44.491 45.100 -0.117 0.000 0.842 118 G HN 0.141 nan 8.290 nan 0.000 0.584 119 R N 0.911 121.178 120.500 -0.388 0.000 2.296 119 R HA 0.177 4.516 4.340 -0.002 0.000 0.323 119 R C 0.004 176.073 176.300 -0.384 0.000 1.067 119 R CA 0.075 55.734 56.100 -0.735 0.000 0.946 119 R CB 0.684 29.898 30.300 -1.810 0.000 0.991 119 R HN 0.417 nan 8.270 nan 0.000 0.448 120 K N 3.511 123.863 120.400 -0.081 0.000 2.156 120 K HA 0.441 4.760 4.320 -0.002 0.000 0.271 120 K C -0.249 176.548 176.600 0.329 0.000 0.995 120 K CA -0.450 55.927 56.287 0.150 0.000 0.890 120 K CB 1.717 34.305 32.500 0.147 0.000 1.073 120 K HN 0.455 nan 8.250 nan 0.000 0.454 124 D N 3.428 123.849 120.400 0.035 0.000 2.599 124 D HA 0.399 5.038 4.640 -0.002 0.000 0.252 124 D C -0.210 176.173 176.300 0.138 0.000 1.232 124 D CA -0.307 53.763 54.000 0.117 0.000 0.819 124 D CB 1.455 42.304 40.800 0.082 0.000 1.401 124 D HN 0.548 nan 8.370 nan 0.000 0.429 125 H N 0.376 119.424 119.070 -0.035 0.000 2.767 125 H HA 0.256 4.811 4.556 -0.002 0.000 0.260 125 H C -0.507 174.681 175.328 -0.234 0.000 1.172 125 H CA -0.204 55.773 56.048 -0.118 0.000 1.048 125 H CB -0.251 29.430 29.762 -0.137 0.000 1.697 125 H HN 0.263 nan 8.280 nan 0.000 0.606 126 H N 1.070 119.917 119.070 -0.371 0.000 2.505 126 H HA 0.216 4.771 4.556 -0.002 0.000 0.355 126 H C 0.015 175.194 175.328 -0.247 0.000 1.179 126 H CA -0.642 55.191 56.048 -0.358 0.000 1.343 126 H CB 2.050 31.708 29.762 -0.174 0.000 1.501 126 H HN 0.061 nan 8.280 nan 0.000 0.569 127 L N 1.425 122.531 121.223 -0.194 0.000 2.418 127 L HA 0.028 4.367 4.340 -0.002 0.000 0.265 127 L C -0.361 176.291 176.870 -0.362 0.000 1.143 127 L CA -0.082 54.469 54.840 -0.481 0.000 0.809 127 L CB -0.122 41.369 42.059 -0.946 0.000 1.124 127 L HN 0.527 nan 8.230 nan 0.000 0.456 128 Y N 0.766 121.092 120.300 0.043 0.000 3.016 128 Y HA -0.145 4.404 4.550 -0.002 0.000 0.152 128 Y C -2.140 173.790 175.900 0.050 0.000 1.832 128 Y CA -1.022 57.104 58.100 0.043 0.000 0.998 128 Y CB -2.531 35.961 38.460 0.053 0.000 1.507 128 Y HN 0.432 nan 8.280 nan 0.000 0.378 129 P HA 0.220 nan 4.420 nan 0.000 0.278 129 P C 0.173 177.525 177.300 0.086 0.000 1.238 129 P CA -0.192 62.955 63.100 0.078 0.000 0.794 129 P CB 1.494 33.187 31.700 -0.012 0.000 0.955 130 E N 0.759 121.028 120.200 0.114 0.000 2.322 130 E HA 0.139 4.488 4.350 -0.002 0.000 0.257 130 E C -0.159 176.450 176.600 0.016 0.000 1.155 130 E CA -0.392 56.097 56.400 0.149 0.000 0.936 130 E CB 0.385 30.293 29.700 0.347 0.000 1.130 130 E HN 0.496 nan 8.360 nan 0.000 0.465 131 D N -0.370 120.062 120.400 0.053 0.000 2.738 131 D HA 0.023 4.662 4.640 -0.002 0.000 0.246 131 D C 0.492 176.787 176.300 -0.007 0.000 1.270 131 D CA -0.358 53.623 54.000 -0.032 0.000 0.833 131 D CB -0.651 40.157 40.800 0.014 0.000 1.040 131 D HN 0.428 nan 8.370 nan 0.000 0.487 132 F N -1.249 118.720 119.950 0.032 0.000 2.748 132 F HA 0.310 4.836 4.527 -0.002 0.000 0.299 132 F C 0.271 176.094 175.800 0.039 0.000 1.154 132 F CA -1.335 56.688 58.000 0.040 0.000 1.446 132 F CB -0.612 38.419 39.000 0.053 0.000 1.112 132 F HN -0.048 nan 8.300 nan 0.000 0.584 133 C N 1.441 120.480 119.300 -0.435 0.000 2.365 133 C HA 0.492 4.951 4.460 -0.002 0.000 0.349 133 C C 1.928 176.871 174.990 -0.079 0.000 1.191 133 C CA -0.798 58.077 59.018 -0.239 0.000 2.114 133 C CB 1.380 28.875 27.740 -0.408 0.000 2.367 133 C HN 0.515 nan 8.230 nan 0.000 0.530 134 R N 1.186 121.728 120.500 0.069 0.000 2.119 134 R HA 0.268 4.606 4.340 -0.002 0.000 0.222 134 R C 0.004 176.309 176.300 0.009 0.000 1.088 134 R CA 1.437 57.616 56.100 0.132 0.000 0.984 134 R CB -0.136 30.367 30.300 0.337 0.000 0.884 134 R HN 0.766 nan 8.270 nan 0.000 0.447 135 I N 1.105 121.618 120.570 -0.094 0.000 2.410 135 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 135 I C -0.860 175.042 176.117 -0.359 0.000 1.009 135 I CA -0.647 60.433 61.300 -0.368 0.000 1.111 135 I CB 2.314 39.967 38.000 -0.579 0.000 1.262 135 I HN -0.058 nan 8.210 nan 0.000 0.443 136 T N 7.230 121.518 114.554 -0.442 0.000 2.786 136 T HA 0.555 4.904 4.350 -0.002 0.000 0.283 136 T C -0.048 174.521 174.700 -0.218 0.000 0.992 136 T CA -0.262 61.658 62.100 -0.301 0.000 0.954 136 T CB 1.073 69.813 68.868 -0.213 0.000 0.934 136 T HN 0.300 nan 8.240 nan 0.000 0.440 137 I N 3.042 123.533 120.570 -0.131 0.000 2.460 137 I HA 0.305 4.474 4.170 -0.002 0.000 0.277 137 I C 0.233 176.347 176.117 -0.004 0.000 1.057 137 I CA -0.406 60.914 61.300 0.033 0.000 1.179 137 I CB 1.006 39.035 38.000 0.047 0.000 1.329 137 I HN 0.490 nan 8.210 nan 0.000 0.478 138 S N 5.771 121.380 115.700 -0.153 0.000 2.594 138 S HA 0.416 4.885 4.470 -0.002 0.000 0.322 138 S C -0.556 173.800 174.600 -0.407 0.000 1.085 138 S CA -0.437 57.654 58.200 -0.182 0.000 1.116 138 S CB 0.092 63.199 63.200 -0.156 0.000 0.979 138 S HN 0.477 nan 8.310 nan 0.000 0.465 139 H N 5.274 124.345 119.070 0.002 0.000 2.541 139 H HA 0.254 4.809 4.556 -0.002 0.000 0.246 139 H C -2.309 173.022 175.328 0.006 0.000 1.341 139 H CA -1.527 54.522 56.048 0.002 0.000 1.469 139 H CB 1.422 31.188 29.762 0.006 0.000 1.472 139 H HN 0.440 nan 8.280 nan 0.000 0.503 140 P HA -0.154 nan 4.420 nan 0.000 0.225 140 P C 1.579 178.889 177.300 0.016 0.000 1.148 140 P CA 0.864 63.941 63.100 -0.038 0.000 0.779 140 P CB 0.393 32.018 31.700 -0.124 0.000 0.780 141 E N -0.658 119.570 120.200 0.046 0.000 2.482 141 E HA -0.052 4.297 4.350 -0.002 0.000 0.196 141 E C 0.478 177.098 176.600 0.034 0.000 1.047 141 E CA 0.568 56.989 56.400 0.035 0.000 0.869 141 E CB -0.269 29.456 29.700 0.041 0.000 0.836 141 E HN 0.179 nan 8.360 nan 0.000 0.520 142 I N 2.935 123.542 120.570 0.062 0.000 2.385 142 I HA -0.003 4.166 4.170 -0.002 0.000 0.294 142 I C 1.607 177.703 176.117 -0.035 0.000 0.988 142 I CA -0.246 61.059 61.300 0.007 0.000 1.265 142 I CB 1.487 39.493 38.000 0.010 0.000 1.388 142 I HN 0.027 nan 8.210 nan 0.000 0.480 143 S N 3.356 118.981 115.700 -0.124 0.000 2.481 143 S HA 0.002 4.471 4.470 -0.002 0.000 0.231 143 S C 0.634 174.908 174.600 -0.544 0.000 0.996 143 S CA 0.271 58.343 58.200 -0.212 0.000 0.942 143 S CB -0.199 62.895 63.200 -0.177 0.000 0.768 143 S HN 0.775 nan 8.310 nan 0.000 0.520 144 S N -1.553 113.768 115.700 -0.631 0.000 2.596 144 S HA 0.501 4.970 4.470 -0.002 0.000 0.270 144 S C 0.255 174.576 174.600 -0.464 0.000 1.155 144 S CA -0.395 57.341 58.200 -0.773 0.000 0.827 144 S CB 1.051 64.045 63.200 -0.344 0.000 1.130 144 S HN -0.013 nan 8.310 nan 0.000 0.467 145 T N 1.559 115.964 114.554 -0.248 0.000 2.896 145 T HA 0.015 4.364 4.350 -0.002 0.000 0.263 145 T C 1.881 176.579 174.700 -0.003 0.000 1.050 145 T CA 1.578 63.672 62.100 -0.010 0.000 1.140 145 T CB -0.534 68.409 68.868 0.126 0.000 0.877 145 T HN 0.602 nan 8.240 nan 0.000 0.457 146 S N 1.258 116.949 115.700 -0.016 0.000 2.374 146 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 146 S C 2.030 176.664 174.600 0.056 0.000 1.037 146 S CA 1.268 59.485 58.200 0.029 0.000 1.024 146 S CB -0.285 62.923 63.200 0.013 0.000 0.861 146 S HN 0.594 nan 8.310 nan 0.000 0.456 147 E N 0.706 120.907 120.200 0.002 0.000 2.106 147 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 147 E C 1.916 178.565 176.600 0.082 0.000 0.984 147 E CA 0.738 57.157 56.400 0.032 0.000 0.806 147 E CB -0.099 29.576 29.700 -0.043 0.000 0.750 147 E HN 0.452 nan 8.360 nan 0.000 0.458 148 L N 0.163 121.402 121.223 0.027 0.000 2.141 148 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 148 L C 2.456 179.334 176.870 0.013 0.000 1.094 148 L CA 0.422 55.270 54.840 0.013 0.000 0.763 148 L CB -0.195 41.872 42.059 0.014 0.000 0.908 148 L HN 0.086 nan 8.230 nan 0.000 0.437 149 V N -0.379 119.557 119.914 0.036 0.000 2.358 149 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 149 V C 2.227 178.336 176.094 0.024 0.000 1.047 149 V CA 1.831 64.140 62.300 0.015 0.000 1.035 149 V CB -0.505 31.349 31.823 0.052 0.000 0.658 149 V HN 0.343 nan 8.190 nan 0.000 0.452 150 F N 1.201 121.135 119.950 -0.026 0.000 2.102 150 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 150 F C 2.591 178.377 175.800 -0.023 0.000 1.105 150 F CA 1.834 59.831 58.000 -0.006 0.000 1.239 150 F CB -0.238 38.780 39.000 0.029 0.000 0.991 150 F HN -0.053 nan 8.300 nan 0.000 0.474 151 R N -0.109 120.471 120.500 0.133 0.000 2.080 151 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 151 R C 2.150 178.376 176.300 -0.124 0.000 1.137 151 R CA 1.777 57.883 56.100 0.011 0.000 0.943 151 R CB -1.012 29.306 30.300 0.030 0.000 0.846 151 R HN 0.362 nan 8.270 nan 0.000 0.431 152 L N 1.272 122.423 121.223 -0.120 0.000 2.012 152 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 152 L C 1.973 178.726 176.870 -0.195 0.000 1.073 152 L CA 1.751 56.505 54.840 -0.143 0.000 0.748 152 L CB -0.356 41.603 42.059 -0.166 0.000 0.891 152 L HN 0.175 nan 8.230 nan 0.000 0.431 153 I N -1.460 118.926 120.570 -0.307 0.000 2.286 153 I HA -0.338 3.831 4.170 -0.002 0.000 0.248 153 I C 2.749 178.658 176.117 -0.347 0.000 1.115 153 I CA 1.247 62.255 61.300 -0.486 0.000 1.392 153 I CB -0.550 37.031 38.000 -0.699 0.000 1.065 153 I HN 0.517 nan 8.210 nan 0.000 0.418 154 C N 1.058 120.146 119.300 -0.353 0.000 2.476 154 C HA -0.014 4.445 4.460 -0.002 0.000 0.278 154 C C 2.265 177.162 174.990 -0.156 0.000 1.274 154 C CA 0.103 58.964 59.018 -0.263 0.000 1.713 154 C CB -0.711 26.805 27.740 -0.373 0.000 2.039 154 C HN 0.240 nan 8.230 nan 0.000 0.484 158 Y N 0.474 120.734 120.300 -0.066 0.000 2.683 158 Y HA 0.349 4.898 4.550 -0.002 0.000 0.297 158 Y C 1.723 177.584 175.900 -0.066 0.000 1.147 158 Y CA -1.278 56.799 58.100 -0.038 0.000 1.274 158 Y CB -0.181 38.243 38.460 -0.060 0.000 1.143 158 Y HN 0.216 nan 8.280 nan 0.000 0.527 159 F N 1.400 121.295 119.950 -0.092 0.000 2.154 159 F HA -0.314 4.212 4.527 -0.001 0.000 0.301 159 F C 2.443 178.236 175.800 -0.012 0.000 1.087 159 F CA 1.866 59.792 58.000 -0.122 0.000 1.274 159 F CB -0.420 38.513 39.000 -0.111 0.000 1.009 159 F HN 0.144 nan 8.300 nan 0.000 0.485 160 S N -1.107 114.575 115.700 -0.029 0.000 2.442 160 S HA -0.164 4.305 4.470 -0.002 0.000 0.236 160 S C 1.358 175.926 174.600 -0.053 0.000 1.007 160 S CA 1.295 59.441 58.200 -0.091 0.000 0.965 160 S CB -0.564 62.664 63.200 0.047 0.000 0.773 160 S HN 0.457 nan 8.310 nan 0.000 0.504 161 D N 1.008 121.450 120.400 0.070 0.000 2.325 161 D HA 0.309 4.948 4.640 -0.002 0.000 0.225 161 D C -0.076 176.298 176.300 0.123 0.000 1.096 161 D CA 0.052 54.146 54.000 0.156 0.000 0.844 161 D CB 0.073 41.097 40.800 0.372 0.000 0.925 161 D HN 0.480 nan 8.370 nan 0.000 0.513 162 I N 1.888 122.433 120.570 -0.043 0.000 2.301 162 I HA 0.015 4.184 4.170 -0.002 0.000 0.292 162 I C 0.993 177.067 176.117 -0.072 0.000 1.046 162 I CA -0.337 60.941 61.300 -0.037 0.000 1.282 162 I CB 0.900 38.827 38.000 -0.121 0.000 1.409 162 I HN -0.143 nan 8.210 nan 0.000 0.484 163 S N 5.776 121.463 115.700 -0.022 0.000 2.645 163 S HA 0.192 4.661 4.470 -0.002 0.000 0.266 163 S C 1.164 175.729 174.600 -0.059 0.000 1.258 163 S CA -0.660 57.509 58.200 -0.053 0.000 0.990 163 S CB 1.538 64.701 63.200 -0.062 0.000 0.967 163 S HN 0.737 nan 8.310 nan 0.000 0.556 164 K N 0.750 121.117 120.400 -0.056 0.000 2.063 164 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 164 K C 1.785 178.363 176.600 -0.037 0.000 1.048 164 K CA 1.920 58.187 56.287 -0.033 0.000 0.928 164 K CB -0.348 32.138 32.500 -0.023 0.000 0.713 164 K HN 0.788 nan 8.250 nan 0.000 0.442 165 E N -0.584 119.545 120.200 -0.118 0.000 2.072 165 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 165 E C 2.082 178.540 176.600 -0.236 0.000 0.985 165 E CA 1.044 57.315 56.400 -0.215 0.000 0.801 165 E CB -0.187 29.248 29.700 -0.443 0.000 0.750 165 E HN 0.562 nan 8.360 nan 0.000 0.452 166 G N 1.325 109.985 108.800 -0.235 0.000 2.422 166 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 166 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 166 G C 1.701 176.673 174.900 0.120 0.000 1.146 166 G CA 0.809 45.929 45.100 0.034 0.000 0.769 166 G HN 0.331 nan 8.290 nan 0.000 0.547 167 A N 0.708 123.582 122.820 0.090 0.000 1.969 167 A HA 0.052 4.371 4.320 -0.002 0.000 0.218 167 A C 2.131 179.822 177.584 0.178 0.000 1.169 167 A CA 1.770 53.891 52.037 0.141 0.000 0.635 167 A CB -0.274 18.779 19.000 0.088 0.000 0.810 167 A HN 0.457 nan 8.150 nan 0.000 0.445 168 E N -0.814 119.483 120.200 0.162 0.000 2.072 168 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 168 E C 2.021 178.796 176.600 0.292 0.000 0.985 168 E CA 1.283 57.839 56.400 0.261 0.000 0.801 168 E CB -0.307 29.559 29.700 0.276 0.000 0.750 168 E HN 0.698 nan 8.360 nan 0.000 0.452 169 C N 0.500 119.913 119.300 0.188 0.000 2.446 169 C HA -0.054 4.405 4.460 -0.002 0.000 0.277 169 C C 2.573 177.652 174.990 0.147 0.000 1.275 169 C CA 0.179 59.274 59.018 0.129 0.000 1.727 169 C CB -0.692 27.129 27.740 0.136 0.000 2.010 169 C HN 0.387 nan 8.230 nan 0.000 0.486 170 I N -0.227 120.453 120.570 0.183 0.000 2.226 170 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 170 I C 2.516 178.729 176.117 0.161 0.000 1.100 170 I CA 1.813 63.215 61.300 0.169 0.000 1.374 170 I CB -0.535 37.599 38.000 0.224 0.000 1.057 170 I HN 0.353 nan 8.210 nan 0.000 0.413 171 Y N 1.735 122.103 120.300 0.113 0.000 2.181 171 Y HA -0.294 4.255 4.550 -0.002 0.000 0.288 171 Y C 2.687 178.698 175.900 0.184 0.000 1.146 171 Y CA 2.128 60.311 58.100 0.139 0.000 1.164 171 Y CB -0.710 37.834 38.460 0.142 0.000 0.982 171 Y HN 0.068 nan 8.280 nan 0.000 0.515 172 T N 0.523 115.178 114.554 0.168 0.000 2.699 172 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 172 T C 1.170 175.859 174.700 -0.019 0.000 1.036 172 T CA 1.025 63.196 62.100 0.118 0.000 1.147 172 T CB -1.149 67.864 68.868 0.241 0.000 0.862 172 T HN 0.525 nan 8.240 nan 0.000 0.446 177 D N 1.722 122.093 120.400 -0.047 0.000 2.348 177 D HA 0.013 4.652 4.640 -0.002 0.000 0.216 177 D C 1.660 177.991 176.300 0.052 0.000 0.970 177 D CA 1.580 55.591 54.000 0.018 0.000 0.889 177 D CB 0.316 41.095 40.800 -0.035 0.000 0.912 177 D HN 0.580 nan 8.370 nan 0.000 0.524 178 T N -3.924 110.566 114.554 -0.105 0.000 3.174 178 T HA 0.350 4.699 4.350 -0.002 0.000 0.269 178 T C 1.336 176.066 174.700 0.050 0.000 1.017 178 T CA 0.035 62.109 62.100 -0.042 0.000 0.899 178 T CB 0.471 69.142 68.868 -0.328 0.000 1.077 178 T HN 0.068 nan 8.240 nan 0.000 0.552 179 G N 1.135 109.959 108.800 0.041 0.000 2.323 179 G HA2 0.154 4.113 3.960 -0.002 0.000 0.292 179 G HA3 0.154 4.113 3.960 -0.002 0.000 0.292 179 G C 0.975 175.848 174.900 -0.045 0.000 1.040 179 G CA 0.071 45.185 45.100 0.024 0.000 0.942 179 G HN 1.822 nan 8.290 nan 0.000 0.506 180 G N -0.975 107.755 108.800 -0.117 0.000 2.225 180 G HA2 0.029 3.988 3.960 -0.002 0.000 0.264 180 G HA3 0.029 3.988 3.960 -0.002 0.000 0.264 180 G C 0.605 175.538 174.900 0.055 0.000 1.060 180 G CA 0.298 45.376 45.100 -0.036 0.000 0.833 180 G HN 1.978 nan 8.290 nan 0.000 0.498 181 F N -1.729 118.278 119.950 0.096 0.000 3.039 181 F HA -0.250 4.276 4.527 -0.002 0.000 0.287 181 F C 1.694 177.562 175.800 0.113 0.000 0.956 181 F CA 2.190 60.256 58.000 0.110 0.000 0.971 181 F CB -2.281 36.816 39.000 0.162 0.000 0.943 181 F HN 0.844 nan 8.300 nan 0.000 0.766 182 T N -3.998 110.665 114.554 0.182 0.000 2.975 182 T HA 0.297 4.646 4.350 -0.002 0.000 0.261 182 T C -0.245 174.578 174.700 0.205 0.000 0.984 182 T CA 0.373 62.570 62.100 0.162 0.000 0.911 182 T CB 0.397 69.329 68.868 0.106 0.000 1.127 182 T HN 0.462 nan 8.240 nan 0.000 0.514 183 Y N 1.459 121.790 120.300 0.051 0.000 2.421 183 Y HA 0.552 5.101 4.550 -0.002 0.000 0.339 183 Y C -0.038 175.891 175.900 0.049 0.000 0.996 183 Y CA -1.019 57.109 58.100 0.046 0.000 1.046 183 Y CB 1.298 39.776 38.460 0.030 0.000 1.226 183 Y HN 0.086 nan 8.280 nan 0.000 0.445 184 N N 2.489 120.888 118.700 -0.501 0.000 2.735 184 N HA -0.227 4.512 4.740 -0.002 0.000 0.248 184 N C -0.564 174.817 175.510 -0.214 0.000 1.083 184 N CA 1.445 54.196 53.050 -0.498 0.000 0.703 184 N CB -1.217 36.687 38.487 -0.971 0.000 1.005 184 N HN 0.853 nan 8.380 nan 0.000 0.550 185 S N -2.626 113.056 115.700 -0.030 0.000 2.754 185 S HA 0.305 4.774 4.470 -0.002 0.000 0.247 185 S C 1.041 175.772 174.600 0.219 0.000 1.031 185 S CA -0.547 57.735 58.200 0.136 0.000 1.014 185 S CB 0.224 63.625 63.200 0.335 0.000 0.918 185 S HN 0.254 nan 8.310 nan 0.000 0.519 186 N N 3.061 121.832 118.700 0.118 0.000 2.453 186 N HA -0.003 4.735 4.740 -0.002 0.000 0.183 186 N C 0.272 175.871 175.510 0.147 0.000 1.041 186 N CA 0.350 53.473 53.050 0.122 0.000 0.900 186 N CB -0.385 38.136 38.487 0.057 0.000 0.961 186 N HN 0.564 nan 8.380 nan 0.000 0.443 187 N N 1.770 120.546 118.700 0.126 0.000 2.452 187 N HA -0.006 4.733 4.740 -0.002 0.000 0.266 187 N C 0.899 176.514 175.510 0.175 0.000 1.209 187 N CA 0.079 53.188 53.050 0.098 0.000 0.929 187 N CB 0.614 39.120 38.487 0.031 0.000 1.063 187 N HN 0.130 nan 8.380 nan 0.000 0.472 188 R N 2.956 123.547 120.500 0.152 0.000 2.117 188 R HA -0.158 4.181 4.340 -0.002 0.000 0.243 188 R C 1.196 177.601 176.300 0.175 0.000 1.143 188 R CA 1.484 57.703 56.100 0.199 0.000 0.968 188 R CB 0.038 30.392 30.300 0.088 0.000 0.863 188 R HN 0.694 nan 8.270 nan 0.000 0.444 189 E N 0.438 120.680 120.200 0.070 0.000 2.409 189 E HA -0.115 4.234 4.350 -0.002 0.000 0.198 189 E C 1.794 178.384 176.600 -0.017 0.000 1.024 189 E CA 0.526 56.956 56.400 0.050 0.000 0.861 189 E CB -0.016 29.694 29.700 0.016 0.000 0.788 189 E HN 0.397 nan 8.360 nan 0.000 0.521 190 I N 0.124 120.590 120.570 -0.173 0.000 2.252 190 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 190 I C 1.635 177.371 176.117 -0.635 0.000 1.102 190 I CA 1.201 62.234 61.300 -0.444 0.000 1.385 190 I CB -0.165 37.426 38.000 -0.682 0.000 1.064 190 I HN 0.155 nan 8.210 nan 0.000 0.414 191 Y N -0.737 119.522 120.300 -0.068 0.000 2.373 191 Y HA -0.195 4.354 4.550 -0.002 0.000 0.293 191 Y C 2.193 178.073 175.900 -0.034 0.000 1.129 191 Y CA 0.883 58.925 58.100 -0.097 0.000 1.226 191 Y CB -0.684 37.729 38.460 -0.079 0.000 1.000 191 Y HN 0.105 nan 8.280 nan 0.000 0.549 192 F N 0.324 120.247 119.950 -0.045 0.000 2.206 192 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 192 F C 1.940 177.675 175.800 -0.108 0.000 1.090 192 F CA 1.096 59.067 58.000 -0.048 0.000 1.323 192 F CB -0.477 38.499 39.000 -0.039 0.000 1.028 192 F HN -0.059 nan 8.300 nan 0.000 0.492 193 I N 0.038 120.492 120.570 -0.194 0.000 2.226 193 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 193 I C 2.387 178.247 176.117 -0.429 0.000 1.100 193 I CA 1.372 62.409 61.300 -0.439 0.000 1.374 193 I CB -0.485 37.234 38.000 -0.467 0.000 1.057 193 I HN 0.143 nan 8.210 nan 0.000 0.413 194 I N -0.002 120.385 120.570 -0.304 0.000 2.226 194 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 194 I C 2.792 178.787 176.117 -0.203 0.000 1.100 194 I CA 1.431 62.610 61.300 -0.202 0.000 1.374 194 I CB -0.327 37.556 38.000 -0.195 0.000 1.057 194 I HN 0.211 nan 8.210 nan 0.000 0.413 195 S N 0.342 115.911 115.700 -0.219 0.000 2.368 195 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 195 S C 1.963 176.431 174.600 -0.220 0.000 1.030 195 S CA 1.375 59.454 58.200 -0.202 0.000 0.999 195 S CB -0.180 62.900 63.200 -0.200 0.000 0.844 195 S HN 0.353 nan 8.310 nan 0.000 0.459 196 E N 1.048 121.055 120.200 -0.322 0.000 2.110 196 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 196 E C 2.150 178.794 176.600 0.074 0.000 0.988 196 E CA 0.882 57.212 56.400 -0.117 0.000 0.804 196 E CB -0.458 29.176 29.700 -0.109 0.000 0.745 196 E HN 0.541 nan 8.360 nan 0.000 0.458 197 L N 0.357 121.556 121.223 -0.040 0.000 2.093 197 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 197 L C 2.581 179.427 176.870 -0.041 0.000 1.085 197 L CA 0.640 55.480 54.840 0.000 0.000 0.755 197 L CB -0.373 41.665 42.059 -0.036 0.000 0.904 197 L HN 0.079 nan 8.230 nan 0.000 0.435 198 L N -0.298 120.868 121.223 -0.096 0.000 2.201 198 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 198 L C 2.725 179.564 176.870 -0.052 0.000 1.105 198 L CA 1.329 56.108 54.840 -0.102 0.000 0.775 198 L CB -0.431 41.554 42.059 -0.122 0.000 0.913 198 L HN 0.390 nan 8.230 nan 0.000 0.440 199 S N -1.206 114.481 115.700 -0.022 0.000 2.555 199 S HA -0.071 4.398 4.470 -0.002 0.000 0.230 199 S C 1.629 176.233 174.600 0.006 0.000 0.978 199 S CA 0.418 58.622 58.200 0.008 0.000 0.934 199 S CB -0.136 63.095 63.200 0.052 0.000 0.766 199 S HN 0.284 nan 8.310 nan 0.000 0.533 200 K N 0.744 121.140 120.400 -0.007 0.000 2.404 200 K HA 0.248 4.567 4.320 -0.002 0.000 0.194 200 K C 1.343 177.927 176.600 -0.026 0.000 1.023 200 K CA 0.615 56.884 56.287 -0.030 0.000 1.094 200 K CB -0.043 32.437 32.500 -0.033 0.000 0.841 200 K HN 0.597 nan 8.250 nan 0.000 0.523 201 G N 2.403 111.187 108.800 -0.026 0.000 2.159 201 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.227 201 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.227 201 G C 0.310 175.193 174.900 -0.028 0.000 0.986 201 G CA 0.259 45.345 45.100 -0.025 0.000 0.651 201 G HN 0.428 nan 8.290 nan 0.000 0.523 202 I N -1.655 118.891 120.570 -0.040 0.000 2.823 202 I HA 0.674 4.842 4.170 -0.002 0.000 0.290 202 I C -0.362 175.708 176.117 -0.078 0.000 1.091 202 I CA -0.505 60.769 61.300 -0.043 0.000 1.365 202 I CB 1.164 39.134 38.000 -0.051 0.000 1.427 202 I HN -0.036 nan 8.210 nan 0.000 0.583 203 D N 3.623 123.984 120.400 -0.065 0.000 2.464 203 D HA 0.143 4.782 4.640 -0.002 0.000 0.243 203 D C 0.736 176.980 176.300 -0.093 0.000 1.104 203 D CA -0.678 53.277 54.000 -0.074 0.000 0.883 203 D CB 1.261 42.034 40.800 -0.046 0.000 1.050 203 D HN 0.768 nan 8.370 nan 0.000 0.524 204 K N 2.166 122.459 120.400 -0.178 0.000 2.211 204 K HA -0.117 4.202 4.320 -0.002 0.000 0.203 204 K C 0.485 177.122 176.600 0.061 0.000 1.050 204 K CA 0.746 56.914 56.287 -0.199 0.000 0.945 204 K CB 0.306 32.516 32.500 -0.483 0.000 0.732 204 K HN 0.109 nan 8.250 nan 0.000 0.451 205 D N 1.612 122.027 120.400 0.025 0.000 2.144 205 D HA -0.148 4.491 4.640 -0.002 0.000 0.200 205 D C 1.552 177.911 176.300 0.098 0.000 0.978 205 D CA 1.335 55.382 54.000 0.078 0.000 0.833 205 D CB -0.303 40.508 40.800 0.017 0.000 0.961 205 D HN 0.362 nan 8.370 nan 0.000 0.470 206 D N 0.119 120.526 120.400 0.011 0.000 2.144 206 D HA -0.053 4.586 4.640 -0.002 0.000 0.200 206 D C 2.138 178.350 176.300 -0.148 0.000 0.978 206 D CA 0.515 54.478 54.000 -0.060 0.000 0.833 206 D CB -0.015 40.730 40.800 -0.092 0.000 0.961 206 D HN 0.122 nan 8.370 nan 0.000 0.470 207 I N -0.256 120.260 120.570 -0.090 0.000 2.315 207 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 207 I C 1.939 178.047 176.117 -0.015 0.000 1.117 207 I CA 0.788 61.996 61.300 -0.153 0.000 1.404 207 I CB -0.357 37.772 38.000 0.214 0.000 1.071 207 I HN 0.159 nan 8.210 nan 0.000 0.419 208 Y N 2.024 122.378 120.300 0.090 0.000 2.128 208 Y HA -0.259 4.290 4.550 -0.002 0.000 0.284 208 Y C 2.739 178.698 175.900 0.098 0.000 1.154 208 Y CA 1.651 59.868 58.100 0.195 0.000 1.149 208 Y CB -0.280 38.306 38.460 0.209 0.000 0.976 208 Y HN -0.047 nan 8.280 nan 0.000 0.505 209 R N 0.207 120.716 120.500 0.015 0.000 2.081 209 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 209 R C 2.272 178.428 176.300 -0.240 0.000 1.131 209 R CA 1.816 57.854 56.100 -0.102 0.000 0.960 209 R CB -0.245 30.040 30.300 -0.025 0.000 0.856 209 R HN 0.339 nan 8.270 nan 0.000 0.436 210 K N -0.032 120.163 120.400 -0.342 0.000 2.147 210 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 210 K C 1.923 178.358 176.600 -0.274 0.000 1.049 210 K CA 1.124 57.133 56.287 -0.463 0.000 0.936 210 K CB 0.149 31.979 32.500 -1.117 0.000 0.722 210 K HN 0.032 nan 8.250 nan 0.000 0.446 211 V N -0.513 119.214 119.914 -0.311 0.000 2.685 211 V HA -0.111 4.008 4.120 -0.002 0.000 0.244 211 V C 1.227 176.861 176.094 -0.767 0.000 1.054 211 V CA 1.246 63.306 62.300 -0.400 0.000 1.076 211 V CB -0.202 31.285 31.823 -0.560 0.000 0.725 211 V HN 0.191 nan 8.190 nan 0.000 0.467 212 Y N -0.322 119.687 120.300 -0.485 0.000 2.462 212 Y HA 0.291 4.840 4.550 -0.002 0.000 0.253 212 Y C 1.380 177.024 175.900 -0.427 0.000 1.095 212 Y CA -0.099 57.705 58.100 -0.493 0.000 1.283 212 Y CB -0.056 37.969 38.460 -0.724 0.000 1.138 212 Y HN 0.269 nan 8.280 nan 0.000 0.522 213 N N 0.452 118.977 118.700 -0.292 0.000 2.635 213 N HA 0.135 4.874 4.740 -0.002 0.000 0.307 213 N C -0.758 174.548 175.510 -0.340 0.000 1.433 213 N CA 0.007 52.855 53.050 -0.337 0.000 0.973 213 N CB 0.434 38.815 38.487 -0.177 0.000 1.304 213 N HN 0.028 nan 8.380 nan 0.000 0.507 214 T N -1.176 113.165 114.554 -0.355 0.000 3.135 214 T HA 0.374 4.723 4.350 -0.002 0.000 0.357 214 T C -0.992 173.724 174.700 0.026 0.000 1.112 214 T CA -0.673 61.339 62.100 -0.147 0.000 1.290 214 T CB -0.213 68.649 68.868 -0.009 0.000 1.018 214 T HN 0.226 nan 8.240 nan 0.000 0.527 215 Y N -0.979 119.346 120.300 0.042 0.000 2.620 215 Y HA 0.711 5.260 4.550 -0.002 0.000 0.331 215 Y C -0.131 175.795 175.900 0.043 0.000 1.173 215 Y CA -1.703 56.429 58.100 0.052 0.000 1.076 215 Y CB 0.110 38.605 38.460 0.059 0.000 1.336 215 Y HN 0.548 nan 8.280 nan 0.000 0.459 216 S N 0.260 116.136 115.700 0.293 0.000 2.537 216 S HA -0.085 4.384 4.470 -0.002 0.000 0.280 216 S C 0.896 175.628 174.600 0.221 0.000 1.335 216 S CA 0.532 58.846 58.200 0.189 0.000 1.025 216 S CB 0.615 63.884 63.200 0.115 0.000 0.836 216 S HN 1.021 nan 8.310 nan 0.000 0.523 217 E N 1.078 121.368 120.200 0.151 0.000 2.216 217 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 217 E C 1.850 178.538 176.600 0.147 0.000 0.988 217 E CA 1.037 57.523 56.400 0.144 0.000 0.834 217 E CB -0.454 29.308 29.700 0.102 0.000 0.772 217 E HN 0.811 nan 8.360 nan 0.000 0.479 218 S N 1.164 116.946 115.700 0.138 0.000 2.383 218 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 218 S C 2.193 176.882 174.600 0.148 0.000 1.026 218 S CA 0.903 59.205 58.200 0.170 0.000 0.981 218 S CB -0.377 62.915 63.200 0.153 0.000 0.818 218 S HN 0.280 nan 8.310 nan 0.000 0.472 219 R N 0.452 121.005 120.500 0.088 0.000 2.096 219 R HA 0.000 4.339 4.340 -0.002 0.000 0.235 219 R C 2.305 178.624 176.300 0.031 0.000 1.127 219 R CA 1.345 57.449 56.100 0.007 0.000 0.968 219 R CB -0.423 29.802 30.300 -0.126 0.000 0.861 219 R HN 0.468 nan 8.270 nan 0.000 0.440 220 L N 1.045 122.323 121.223 0.090 0.000 2.109 220 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 220 L C 2.466 179.368 176.870 0.055 0.000 1.086 220 L CA 1.608 56.514 54.840 0.111 0.000 0.760 220 L CB -0.417 41.787 42.059 0.242 0.000 0.910 220 L HN 0.085 nan 8.230 nan 0.000 0.437 221 R N -0.732 119.822 120.500 0.090 0.000 2.115 221 R HA -0.064 4.275 4.340 -0.002 0.000 0.226 221 R C 1.093 177.361 176.300 -0.055 0.000 1.100 221 R CA 0.477 56.636 56.100 0.100 0.000 0.980 221 R CB -0.264 30.173 30.300 0.228 0.000 0.875 221 R HN 0.298 nan 8.270 nan 0.000 0.445 225 Y N 2.292 122.472 120.300 -0.200 0.000 2.070 225 Y HA -0.019 4.530 4.550 -0.002 0.000 0.279 225 Y C 2.808 178.640 175.900 -0.113 0.000 1.134 225 Y CA 2.463 60.480 58.100 -0.137 0.000 1.113 225 Y CB -0.531 37.742 38.460 -0.312 0.000 0.981 225 Y HN 0.012 nan 8.280 nan 0.000 0.487 226 V N 0.843 120.688 119.914 -0.115 0.000 2.313 226 V HA -0.391 3.728 4.120 -0.002 0.000 0.253 226 V C 2.535 178.508 176.094 -0.201 0.000 1.070 226 V CA 2.259 64.486 62.300 -0.123 0.000 1.057 226 V CB -0.955 30.872 31.823 0.007 0.000 0.653 226 V HN 0.477 nan 8.190 nan 0.000 0.450 227 L N -0.670 120.410 121.223 -0.239 0.000 2.027 227 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 227 L C 2.627 179.395 176.870 -0.171 0.000 1.074 227 L CA 1.631 56.349 54.840 -0.203 0.000 0.745 227 L CB -0.637 41.297 42.059 -0.210 0.000 0.898 227 L HN 0.273 nan 8.230 nan 0.000 0.433 228 S N -0.306 115.286 115.700 -0.180 0.000 2.400 228 S HA -0.117 4.352 4.470 -0.002 0.000 0.232 228 S C 0.764 175.252 174.600 -0.187 0.000 1.025 228 S CA 0.953 59.060 58.200 -0.156 0.000 0.993 228 S CB -0.454 62.668 63.200 -0.130 0.000 0.808 228 S HN 0.494 nan 8.310 nan 0.000 0.478 232 V N 5.432 125.303 119.914 -0.072 0.000 2.347 232 V HA 0.361 4.480 4.120 -0.002 0.000 0.280 232 V C -0.535 175.552 176.094 -0.011 0.000 1.021 232 V CA -0.730 61.591 62.300 0.034 0.000 0.847 232 V CB 0.832 32.669 31.823 0.022 0.000 0.990 232 V HN 0.511 nan 8.190 nan 0.000 0.444 233 Y N 4.069 124.390 120.300 0.035 0.000 2.568 233 Y HA 0.171 4.720 4.550 -0.002 0.000 0.338 233 Y C 1.581 177.547 175.900 0.111 0.000 1.245 233 Y CA -0.401 57.711 58.100 0.019 0.000 1.667 233 Y CB -0.051 38.336 38.460 -0.123 0.000 1.568 233 Y HN 0.631 nan 8.280 nan 0.000 0.471 234 K N 0.840 121.339 120.400 0.165 0.000 2.242 234 K HA -0.304 4.015 4.320 -0.002 0.000 0.206 234 K C 1.100 177.798 176.600 0.164 0.000 1.045 234 K CA 2.245 58.612 56.287 0.133 0.000 0.930 234 K CB 0.106 32.648 32.500 0.071 0.000 0.726 234 K HN 0.593 nan 8.250 nan 0.000 0.462 235 D N -1.665 118.896 120.400 0.269 0.000 2.360 235 D HA -0.012 4.627 4.640 -0.002 0.000 0.210 235 D C 0.193 176.552 176.300 0.097 0.000 1.047 235 D CA 0.321 54.427 54.000 0.177 0.000 0.854 235 D CB 0.342 41.230 40.800 0.147 0.000 0.936 235 D HN 0.238 nan 8.370 nan 0.000 0.514 236 Y N 0.192 120.519 120.300 0.046 0.000 2.531 236 Y HA 0.331 4.880 4.550 -0.002 0.000 0.249 236 Y C 0.245 176.132 175.900 -0.023 0.000 1.168 236 Y CA -0.521 57.572 58.100 -0.011 0.000 1.226 236 Y CB -0.860 37.567 38.460 -0.056 0.000 1.177 236 Y HN -0.137 nan 8.280 nan 0.000 0.527 237 N N 0.357 119.152 118.700 0.158 0.000 2.727 237 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 237 N C -0.874 174.706 175.510 0.116 0.000 1.048 237 N CA 0.696 53.804 53.050 0.096 0.000 0.714 237 N CB -0.790 37.714 38.487 0.029 0.000 0.959 237 N HN 0.076 nan 8.380 nan 0.000 0.544 238 S N -0.669 115.141 115.700 0.184 0.000 2.595 238 S HA 0.883 5.352 4.470 -0.002 0.000 0.281 238 S C -0.527 174.214 174.600 0.235 0.000 1.117 238 S CA -0.469 57.852 58.200 0.202 0.000 0.873 238 S CB 2.474 65.827 63.200 0.255 0.000 1.108 238 S HN 0.392 nan 8.310 nan 0.000 0.477 239 A N 1.103 124.019 122.820 0.160 0.000 2.454 239 A HA 0.895 5.214 4.320 -0.002 0.000 0.302 239 A C -1.730 175.882 177.584 0.047 0.000 1.079 239 A CA -0.598 51.529 52.037 0.151 0.000 0.731 239 A CB 1.331 20.359 19.000 0.046 0.000 1.299 239 A HN 0.695 nan 8.150 nan 0.000 0.413 240 L N 2.403 123.665 121.223 0.065 0.000 2.408 240 L HA 0.862 5.201 4.340 -0.002 0.000 0.268 240 L C -0.866 175.958 176.870 -0.076 0.000 0.986 240 L CA -0.425 54.325 54.840 -0.150 0.000 0.820 240 L CB 1.598 43.566 42.059 -0.151 0.000 1.303 240 L HN 0.749 nan 8.230 nan 0.000 0.411 241 I N 1.186 121.715 120.570 -0.068 0.000 2.934 241 I HA 0.970 5.139 4.170 -0.002 0.000 0.306 241 I C -0.711 175.463 176.117 0.095 0.000 1.110 241 I CA -0.533 60.799 61.300 0.055 0.000 1.019 241 I CB 2.312 40.390 38.000 0.131 0.000 1.227 241 I HN 0.694 nan 8.210 nan 0.000 0.434 242 S N 3.770 119.530 115.700 0.101 0.000 2.588 242 S HA 0.801 5.270 4.470 -0.002 0.000 0.269 242 S C -1.343 173.291 174.600 0.058 0.000 1.157 242 S CA -0.876 57.287 58.200 -0.062 0.000 0.824 242 S CB 2.077 65.191 63.200 -0.143 0.000 1.126 242 S HN 0.764 nan 8.310 nan 0.000 0.464 243 L N 1.848 123.014 121.223 -0.095 0.000 2.470 243 L HA 0.619 4.958 4.340 -0.002 0.000 0.268 243 L C 0.021 176.844 176.870 -0.078 0.000 0.964 243 L CA -0.509 54.340 54.840 0.016 0.000 0.839 243 L CB 2.649 44.761 42.059 0.089 0.000 1.276 243 L HN 1.127 nan 8.230 nan 0.000 0.403 244 T N -1.759 112.795 114.554 -0.001 0.000 2.897 244 T HA 0.299 4.648 4.350 -0.002 0.000 0.278 244 T C 0.984 175.662 174.700 -0.036 0.000 0.981 244 T CA -0.680 61.406 62.100 -0.024 0.000 0.973 244 T CB 1.478 70.359 68.868 0.020 0.000 1.092 244 T HN 0.739 nan 8.240 nan 0.000 0.543 245 K N 0.022 120.398 120.400 -0.041 0.000 2.211 245 K HA -0.085 4.234 4.320 -0.002 0.000 0.203 245 K C 1.937 178.533 176.600 -0.007 0.000 1.050 245 K CA 1.336 57.597 56.287 -0.042 0.000 0.945 245 K CB -0.146 32.333 32.500 -0.035 0.000 0.732 245 K HN 0.768 nan 8.250 nan 0.000 0.451 246 E N 1.437 121.644 120.200 0.012 0.000 2.112 246 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 246 E C 1.621 178.246 176.600 0.042 0.000 0.979 246 E CA 0.769 57.182 56.400 0.021 0.000 0.814 246 E CB 0.205 29.919 29.700 0.023 0.000 0.762 246 E HN 0.439 nan 8.360 nan 0.000 0.460 247 E N 0.379 120.630 120.200 0.085 0.000 2.047 247 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 247 E C 2.264 178.998 176.600 0.224 0.000 0.987 247 E CA 1.082 57.580 56.400 0.163 0.000 0.799 247 E CB -0.025 29.829 29.700 0.258 0.000 0.752 247 E HN 0.323 nan 8.360 nan 0.000 0.449 248 Q N 0.205 120.083 119.800 0.131 0.000 2.002 248 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 248 Q C 2.446 178.558 176.000 0.187 0.000 0.988 248 Q CA 1.470 57.354 55.803 0.134 0.000 0.843 248 Q CB -0.466 28.205 28.738 -0.112 0.000 0.908 248 Q HN 0.355 nan 8.270 nan 0.000 0.420 249 G N 1.636 110.492 108.800 0.094 0.000 2.469 249 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.219 249 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.219 249 G C 1.337 176.263 174.900 0.042 0.000 1.150 249 G CA 1.174 46.316 45.100 0.070 0.000 0.763 249 G HN 0.277 nan 8.290 nan 0.000 0.561 250 K N -0.286 120.115 120.400 0.001 0.000 2.020 250 K HA -0.092 4.227 4.320 -0.002 0.000 0.212 250 K C 1.817 178.284 176.600 -0.221 0.000 1.050 250 K CA 1.293 57.486 56.287 -0.157 0.000 0.929 250 K CB -0.346 31.981 32.500 -0.289 0.000 0.714 250 K HN 0.329 nan 8.250 nan 0.000 0.443 251 F N 1.846 121.782 119.950 -0.024 0.000 2.804 251 F HA 0.046 4.572 4.527 -0.002 0.000 0.303 251 F C -0.185 175.639 175.800 0.040 0.000 1.154 251 F CA 0.461 58.463 58.000 0.003 0.000 1.401 251 F CB 0.176 39.190 39.000 0.024 0.000 1.106 251 F HN 0.151 nan 8.300 nan 0.000 0.568 252 D N -0.383 120.118 120.400 0.168 0.000 2.705 252 D HA -0.300 4.339 4.640 -0.002 0.000 0.240 252 D C -0.163 176.233 176.300 0.158 0.000 1.137 252 D CA 0.362 54.438 54.000 0.127 0.000 0.677 252 D CB -1.647 39.198 40.800 0.076 0.000 1.049 252 D HN 0.381 nan 8.370 nan 0.000 0.427 253 Y N 0.369 120.719 120.300 0.084 0.000 2.702 253 Y HA 0.229 4.778 4.550 -0.002 0.000 0.336 253 Y C 0.665 176.576 175.900 0.019 0.000 1.235 253 Y CA 0.531 58.661 58.100 0.050 0.000 1.492 253 Y CB 0.461 38.949 38.460 0.046 0.000 1.308 253 Y HN 0.140 nan 8.280 nan 0.000 0.589 254 I N 5.155 125.398 120.570 -0.545 0.000 2.828 254 I HA 0.266 4.435 4.170 -0.002 0.000 0.302 254 I C -0.661 175.116 176.117 -0.568 0.000 1.101 254 I CA -1.514 59.591 61.300 -0.324 0.000 1.031 254 I CB 2.033 39.909 38.000 -0.206 0.000 1.231 254 I HN 0.471 nan 8.210 nan 0.000 0.427 255 K N 2.239 122.531 120.400 -0.180 0.000 2.484 255 K HA 0.233 4.552 4.320 -0.002 0.000 0.280 255 K C 0.879 177.374 176.600 -0.175 0.000 1.013 255 K CA 1.352 57.588 56.287 -0.085 0.000 1.029 255 K CB 0.226 32.726 32.500 -0.001 0.000 0.902 255 K HN 0.946 nan 8.250 nan 0.000 0.481 256 G N 3.613 112.330 108.800 -0.139 0.000 2.176 256 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.232 256 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.232 256 G C 0.341 175.102 174.900 -0.232 0.000 0.986 256 G CA 0.317 45.350 45.100 -0.111 0.000 0.643 256 G HN 0.780 nan 8.290 nan 0.000 0.522 257 D N 0.705 120.809 120.400 -0.493 0.000 2.194 257 D HA 0.073 4.712 4.640 -0.002 0.000 0.204 257 D C 2.578 178.430 176.300 -0.747 0.000 0.964 257 D CA 1.610 55.262 54.000 -0.580 0.000 0.846 257 D CB -0.049 40.250 40.800 -0.835 0.000 0.962 257 D HN 0.598 nan 8.370 nan 0.000 0.490 258 S N -0.307 115.010 115.700 -0.638 0.000 2.593 258 S HA 0.016 4.485 4.470 -0.002 0.000 0.217 258 S C 0.733 174.839 174.600 -0.823 0.000 0.966 258 S CA -0.354 57.090 58.200 -1.260 0.000 0.914 258 S CB -0.115 62.864 63.200 -0.369 0.000 0.776 258 S HN 0.061 nan 8.310 nan 0.000 0.523 259 E N 1.556 121.517 120.200 -0.398 0.000 2.417 259 E HA 0.395 4.744 4.350 -0.002 0.000 0.261 259 E C 1.338 177.914 176.600 -0.041 0.000 1.000 259 E CA 1.084 57.409 56.400 -0.125 0.000 0.919 259 E CB -0.279 29.423 29.700 0.004 0.000 0.955 259 E HN 0.371 nan 8.360 nan 0.000 0.455 260 G N 4.140 112.949 108.800 0.015 0.000 2.253 260 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.251 260 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.251 260 G C 0.766 175.719 174.900 0.088 0.000 0.998 260 G CA 0.252 45.390 45.100 0.062 0.000 0.621 260 G HN 0.512 nan 8.290 nan 0.000 0.524 261 F N 0.796 120.570 119.950 -0.293 0.000 2.126 261 F HA -0.031 4.495 4.527 -0.002 0.000 0.299 261 F C 2.803 178.382 175.800 -0.368 0.000 1.096 261 F CA 1.512 59.258 58.000 -0.423 0.000 1.255 261 F CB -1.141 37.372 39.000 -0.811 0.000 0.997 261 F HN 0.191 nan 8.300 nan 0.000 0.479 262 V N 0.351 120.190 119.914 -0.126 0.000 2.867 262 V HA -0.230 3.889 4.120 -0.002 0.000 0.260 262 V C 2.007 178.060 176.094 -0.069 0.000 1.099 262 V CA 1.828 64.080 62.300 -0.080 0.000 1.122 262 V CB -0.475 31.339 31.823 -0.016 0.000 0.708 262 V HN 0.357 nan 8.190 nan 0.000 0.490 263 N N 0.047 118.713 118.700 -0.057 0.000 2.333 263 N HA -0.027 4.712 4.740 -0.002 0.000 0.178 263 N C 1.748 177.219 175.510 -0.065 0.000 1.018 263 N CA 1.358 54.377 53.050 -0.052 0.000 0.882 263 N CB -0.014 38.449 38.487 -0.040 0.000 0.984 263 N HN 0.377 nan 8.380 nan 0.000 0.434 264 I N 1.821 122.335 120.570 -0.093 0.000 2.145 264 I HA -0.192 3.977 4.170 -0.002 0.000 0.244 264 I C -0.646 175.420 176.117 -0.086 0.000 1.075 264 I CA 1.491 62.727 61.300 -0.107 0.000 1.332 264 I CB -2.681 35.213 38.000 -0.177 0.000 1.033 264 I HN 0.005 nan 8.210 nan 0.000 0.410 265 P HA -0.126 nan 4.420 nan 0.000 0.218 265 P C 2.115 179.395 177.300 -0.033 0.000 1.146 265 P CA 1.111 64.175 63.100 -0.061 0.000 0.813 265 P CB -0.095 31.566 31.700 -0.065 0.000 0.778 266 L N -0.816 120.390 121.223 -0.029 0.000 2.362 266 L HA -0.081 4.258 4.340 -0.002 0.000 0.219 266 L C 1.979 178.848 176.870 -0.002 0.000 1.134 266 L CA 1.412 56.250 54.840 -0.004 0.000 0.807 266 L CB -0.976 41.083 42.059 0.000 0.000 0.927 266 L HN 0.121 nan 8.230 nan 0.000 0.447 267 S N -0.809 114.881 115.700 -0.017 0.000 2.603 267 S HA 0.142 4.611 4.470 -0.002 0.000 0.220 267 S C 0.704 175.298 174.600 -0.009 0.000 0.967 267 S CA -0.208 57.984 58.200 -0.013 0.000 0.920 267 S CB -0.495 62.690 63.200 -0.025 0.000 0.773 267 S HN 0.238 nan 8.310 nan 0.000 0.529 268 I N 2.242 122.808 120.570 -0.007 0.000 2.365 268 I HA 0.226 4.395 4.170 -0.002 0.000 0.291 268 I C 0.450 176.572 176.117 0.010 0.000 1.004 268 I CA -0.698 60.601 61.300 -0.002 0.000 1.311 268 I CB 1.184 39.184 38.000 -0.001 0.000 1.401 268 I HN 0.126 nan 8.210 nan 0.000 0.491 269 K N 6.556 126.961 120.400 0.010 0.000 2.484 269 K HA -0.044 4.275 4.320 -0.002 0.000 0.280 269 K C 0.455 177.068 176.600 0.022 0.000 1.013 269 K CA 0.356 56.652 56.287 0.015 0.000 1.029 269 K CB 0.247 32.754 32.500 0.012 0.000 0.902 269 K HN 0.695 nan 8.250 nan 0.000 0.481 270 N N 0.628 119.344 118.700 0.026 0.000 2.909 270 N HA -0.172 4.567 4.740 -0.002 0.000 0.242 270 N C -1.210 174.323 175.510 0.039 0.000 0.975 270 N CA 0.894 53.962 53.050 0.031 0.000 0.921 270 N CB -0.941 37.563 38.487 0.028 0.000 1.112 270 N HN 0.244 nan 8.380 nan 0.000 0.581 271 V N 1.721 121.660 119.914 0.041 0.000 2.347 271 V HA 0.237 4.356 4.120 -0.002 0.000 0.280 271 V C 1.389 177.517 176.094 0.057 0.000 1.021 271 V CA -0.239 62.093 62.300 0.053 0.000 0.847 271 V CB 1.272 33.122 31.823 0.045 0.000 0.990 271 V HN 0.497 nan 8.190 nan 0.000 0.444 272 C N 2.855 122.198 119.300 0.071 0.000 3.392 272 C HA 0.489 4.948 4.460 -0.002 0.000 0.301 272 C C -0.009 175.085 174.990 0.174 0.000 1.354 272 C CA -0.405 58.670 59.018 0.094 0.000 1.732 272 C CB -0.708 27.075 27.740 0.073 0.000 2.269 272 C HN 0.541 nan 8.230 nan 0.000 0.673 273 F N 2.105 122.020 119.950 -0.058 0.000 2.539 273 F HA 0.691 5.217 4.527 -0.002 0.000 0.318 273 F C -0.601 175.219 175.800 0.032 0.000 1.135 273 F CA -0.993 56.980 58.000 -0.045 0.000 0.915 273 F CB 1.746 40.578 39.000 -0.280 0.000 1.176 273 F HN 0.065 nan 8.300 nan 0.000 0.440 274 S N 5.683 121.140 115.700 -0.405 0.000 2.557 274 S HA 0.694 5.163 4.470 -0.002 0.000 0.291 274 S C -1.476 172.807 174.600 -0.528 0.000 1.116 274 S CA -0.466 57.509 58.200 -0.375 0.000 0.992 274 S CB 0.984 64.090 63.200 -0.157 0.000 1.028 274 S HN 0.914 nan 8.310 nan 0.000 0.484 275 C N 5.975 124.963 119.300 -0.520 0.000 2.498 275 C HA 0.859 5.318 4.460 -0.002 0.000 0.316 275 C C -1.315 173.479 174.990 -0.328 0.000 1.209 275 C CA -0.725 57.960 59.018 -0.555 0.000 1.518 275 C CB 0.342 27.470 27.740 -1.021 0.000 2.147 275 C HN 0.828 nan 8.230 nan 0.000 0.483 276 F N 6.696 126.418 119.950 -0.379 0.000 2.477 276 F HA 0.732 5.258 4.527 -0.002 0.000 0.335 276 F C -1.251 174.384 175.800 -0.276 0.000 1.130 276 F CA -1.146 56.697 58.000 -0.262 0.000 0.948 276 F CB 1.018 39.936 39.000 -0.136 0.000 1.154 276 F HN 0.512 nan 8.300 nan 0.000 0.439 277 L N 7.063 127.796 121.223 -0.816 0.000 2.296 277 L HA 0.614 4.953 4.340 -0.002 0.000 0.286 277 L C -0.441 175.893 176.870 -0.893 0.000 1.023 277 L CA -0.718 53.679 54.840 -0.740 0.000 0.812 277 L CB 1.819 43.599 42.059 -0.466 0.000 1.223 277 L HN 0.633 nan 8.230 nan 0.000 0.421 278 R N 2.579 122.639 120.500 -0.733 0.000 2.575 278 R HA 0.361 4.700 4.340 -0.002 0.000 0.293 278 R C -0.917 175.189 176.300 -0.323 0.000 0.983 278 R CA -0.627 55.138 56.100 -0.558 0.000 0.887 278 R CB 1.848 31.793 30.300 -0.592 0.000 1.184 278 R HN 0.596 nan 8.270 nan 0.000 0.445 279 E N 2.367 122.423 120.200 -0.240 0.000 2.360 279 E HA -0.011 4.338 4.350 -0.002 0.000 0.269 279 E C -0.470 176.031 176.600 -0.166 0.000 1.022 279 E CA -0.172 56.130 56.400 -0.163 0.000 0.887 279 E CB 1.052 30.686 29.700 -0.110 0.000 0.990 279 E HN 0.441 nan 8.360 nan 0.000 0.426 280 D N 0.983 121.303 120.400 -0.132 0.000 2.453 280 D HA 0.009 4.648 4.640 -0.002 0.000 0.282 280 D C 0.376 176.631 176.300 -0.074 0.000 1.222 280 D CA -0.018 53.917 54.000 -0.108 0.000 1.079 280 D CB 1.175 41.915 40.800 -0.099 0.000 1.128 280 D HN 0.327 nan 8.370 nan 0.000 0.568 281 T N -0.714 113.812 114.554 -0.046 0.000 3.330 281 T HA 0.157 4.506 4.350 -0.002 0.000 0.249 281 T C -0.282 174.411 174.700 -0.011 0.000 0.980 281 T CA -0.070 62.016 62.100 -0.024 0.000 0.920 281 T CB -0.484 68.377 68.868 -0.011 0.000 1.065 281 T HN 0.411 nan 8.240 nan 0.000 0.588 287 K N 4.983 125.268 120.400 -0.191 0.000 2.185 287 K HA 0.756 5.075 4.320 -0.002 0.000 0.269 287 K C -1.162 175.274 176.600 -0.272 0.000 0.987 287 K CA -0.206 55.961 56.287 -0.200 0.000 0.865 287 K CB 0.954 33.342 32.500 -0.187 0.000 1.090 287 K HN 0.431 nan 8.250 nan 0.000 0.450 288 I N 2.176 122.597 120.570 -0.248 0.000 2.412 288 I HA 0.372 4.541 4.170 -0.002 0.000 0.296 288 I C -0.583 175.405 176.117 -0.215 0.000 0.987 288 I CA 0.011 61.094 61.300 -0.363 0.000 1.180 288 I CB 2.124 39.749 38.000 -0.626 0.000 1.340 288 I HN 0.481 nan 8.210 nan 0.000 0.455 289 S N 6.293 121.881 115.700 -0.186 0.000 2.647 289 S HA 0.732 5.201 4.470 -0.002 0.000 0.300 289 S C -0.767 173.784 174.600 -0.082 0.000 1.129 289 S CA -0.629 57.543 58.200 -0.047 0.000 1.029 289 S CB 1.038 64.305 63.200 0.112 0.000 1.007 289 S HN 0.325 nan 8.310 nan 0.000 0.484 290 L N 3.155 124.355 121.223 -0.038 0.000 2.362 290 L HA 0.732 5.071 4.340 -0.002 0.000 0.271 290 L C -0.202 176.696 176.870 0.046 0.000 1.002 290 L CA -0.953 53.870 54.840 -0.029 0.000 0.818 290 L CB 1.463 43.589 42.059 0.111 0.000 1.298 290 L HN 0.329 nan 8.230 nan 0.000 0.420 291 R N 1.396 121.907 120.500 0.018 0.000 2.673 291 R HA 0.685 5.024 4.340 -0.002 0.000 0.281 291 R C -1.115 175.294 176.300 0.182 0.000 0.991 291 R CA -0.608 55.538 56.100 0.076 0.000 0.896 291 R CB 2.454 32.757 30.300 0.005 0.000 1.201 291 R HN 0.834 nan 8.270 nan 0.000 0.457 292 S N -0.342 115.494 115.700 0.227 0.000 2.564 292 S HA 0.556 5.025 4.470 -0.002 0.000 0.274 292 S C -1.125 173.580 174.600 0.175 0.000 1.124 292 S CA -0.764 57.619 58.200 0.305 0.000 0.869 292 S CB 2.213 65.700 63.200 0.478 0.000 1.105 292 S HN 0.269 nan 8.310 nan 0.000 0.472 293 V N 2.594 122.606 119.914 0.162 0.000 2.513 293 V HA 0.826 4.945 4.120 -0.002 0.000 0.299 293 V C 0.820 177.004 176.094 0.150 0.000 1.035 293 V CA 1.301 63.674 62.300 0.122 0.000 0.889 293 V CB 0.665 32.542 31.823 0.089 0.000 0.988 293 V HN 2.187 nan 8.190 nan 0.000 0.440 294 G N 6.584 115.476 108.800 0.154 0.000 2.513 294 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.227 294 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.227 294 G C -0.015 174.982 174.900 0.162 0.000 1.176 294 G CA 0.163 45.352 45.100 0.148 0.000 0.967 294 G HN 0.768 nan 8.290 nan 0.000 0.587 295 K N -0.125 120.370 120.400 0.159 0.000 2.414 295 K HA 0.307 4.626 4.320 -0.002 0.000 0.204 295 K C 0.398 177.086 176.600 0.147 0.000 1.026 295 K CA -0.366 56.006 56.287 0.141 0.000 1.108 295 K CB 0.209 32.773 32.500 0.107 0.000 0.855 295 K HN 0.327 nan 8.250 nan 0.000 0.517 296 F N 4.047 124.021 119.950 0.040 0.000 2.541 296 F HA 0.133 4.658 4.527 -0.002 0.000 0.378 296 F C -1.968 173.816 175.800 -0.026 0.000 1.068 296 F CA -2.420 55.568 58.000 -0.020 0.000 1.199 296 F CB 0.619 39.578 39.000 -0.070 0.000 1.091 296 F HN -0.127 nan 8.300 nan 0.000 0.555 297 P HA 0.017 nan 4.420 nan 0.000 0.263 297 P C 0.231 177.229 177.300 -0.504 0.000 1.345 297 P CA 0.298 63.102 63.100 -0.494 0.000 1.119 297 P CB -0.014 31.421 31.700 -0.442 0.000 1.363 298 C N 2.380 121.614 119.300 -0.110 0.000 2.457 298 C HA -0.116 4.343 4.460 -0.002 0.000 0.278 298 C C 2.303 177.327 174.990 0.058 0.000 1.309 298 C CA 1.156 60.237 59.018 0.105 0.000 1.735 298 C CB -1.457 26.429 27.740 0.243 0.000 1.992 298 C HN 0.610 nan 8.230 nan 0.000 0.493 299 N N 0.777 119.488 118.700 0.019 0.000 2.270 299 N HA -0.175 4.564 4.740 -0.002 0.000 0.181 299 N C 1.959 177.474 175.510 0.009 0.000 1.016 299 N CA 0.569 53.636 53.050 0.028 0.000 0.870 299 N CB -0.398 38.108 38.487 0.032 0.000 0.979 299 N HN 0.535 nan 8.380 nan 0.000 0.431 300 R N 0.741 121.202 120.500 -0.065 0.000 2.070 300 R HA -0.061 4.278 4.340 -0.002 0.000 0.233 300 R C 2.040 178.317 176.300 -0.039 0.000 1.137 300 R CA 1.014 57.076 56.100 -0.063 0.000 0.945 300 R CB -0.271 29.953 30.300 -0.127 0.000 0.845 300 R HN 0.126 nan 8.270 nan 0.000 0.430 301 L N 0.858 121.979 121.223 -0.170 0.000 2.012 301 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 301 L C 2.577 179.632 176.870 0.309 0.000 1.073 301 L CA 2.169 57.009 54.840 0.000 0.000 0.748 301 L CB -0.730 41.280 42.059 -0.080 0.000 0.891 301 L HN 0.350 nan 8.230 nan 0.000 0.431 302 A N -0.946 122.036 122.820 0.271 0.000 1.972 302 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 302 A C 2.449 180.188 177.584 0.258 0.000 1.169 302 A CA 1.628 53.870 52.037 0.343 0.000 0.635 302 A CB -0.903 18.227 19.000 0.217 0.000 0.810 302 A HN 0.418 nan 8.150 nan 0.000 0.446 303 A N -0.388 122.526 122.820 0.157 0.000 2.019 303 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 303 A C 1.854 179.485 177.584 0.078 0.000 1.164 303 A CA 1.641 53.738 52.037 0.100 0.000 0.644 303 A CB -0.262 18.773 19.000 0.060 0.000 0.805 303 A HN 0.702 nan 8.150 nan 0.000 0.449 304 E N -1.300 118.954 120.200 0.090 0.000 2.068 304 E HA 0.107 4.456 4.350 -0.002 0.000 0.201 304 E C 1.497 178.014 176.600 -0.138 0.000 0.947 304 E CA 0.349 56.702 56.400 -0.077 0.000 0.909 304 E CB -0.429 29.145 29.700 -0.209 0.000 1.015 304 E HN 0.487 nan 8.360 nan 0.000 0.484 305 F N 0.165 120.075 119.950 -0.066 0.000 2.287 305 F HA -0.123 4.403 4.527 -0.002 0.000 0.301 305 F C 1.166 176.558 175.800 -0.679 0.000 1.069 305 F CA 1.060 58.830 58.000 -0.384 0.000 1.372 305 F CB -0.041 38.644 39.000 -0.525 0.000 1.056 305 F HN 0.021 nan 8.300 nan 0.000 0.523 306 F N -0.544 119.584 119.950 0.297 0.000 2.811 306 F HA 0.200 4.726 4.527 -0.002 0.000 0.342 306 F C 0.229 176.133 175.800 0.174 0.000 1.203 306 F CA -1.169 56.983 58.000 0.254 0.000 1.173 306 F CB -0.889 38.240 39.000 0.216 0.000 1.094 306 F HN -0.061 nan 8.300 nan 0.000 0.510 307 N N -0.162 118.676 118.700 0.230 0.000 2.701 307 N HA -0.204 4.535 4.740 -0.002 0.000 0.257 307 N C 0.169 175.775 175.510 0.159 0.000 0.969 307 N CA 0.793 53.938 53.050 0.157 0.000 0.786 307 N CB -1.442 37.128 38.487 0.138 0.000 0.917 307 N HN 0.534 nan 8.380 nan 0.000 0.541 308 G N -2.176 106.729 108.800 0.175 0.000 3.247 308 G HA2 0.919 4.878 3.960 -0.002 0.000 0.163 308 G HA3 0.919 4.878 3.960 -0.002 0.000 0.163 308 G C 0.177 175.125 174.900 0.080 0.000 1.206 308 G CA -0.215 44.960 45.100 0.126 0.000 0.918 308 G HN 1.148 nan 8.290 nan 0.000 0.625 309 G N -3.449 105.383 108.800 0.054 0.000 2.324 309 G HA2 0.662 4.621 3.960 -0.002 0.000 0.293 309 G HA3 0.662 4.621 3.960 -0.002 0.000 0.293 309 G C -0.187 174.686 174.900 -0.044 0.000 1.297 309 G CA 0.709 45.819 45.100 0.016 0.000 0.853 309 G HN 2.164 nan 8.290 nan 0.000 0.535 310 G N -1.505 107.233 108.800 -0.104 0.000 2.480 310 G HA2 0.460 4.419 3.960 -0.002 0.000 0.109 310 G HA3 0.460 4.419 3.960 -0.002 0.000 0.109 310 G C -1.028 173.676 174.900 -0.326 0.000 1.172 310 G CA 0.088 45.004 45.100 -0.306 0.000 1.091 310 G HN 1.227 nan 8.290 nan 0.000 0.464 311 H N 0.082 119.203 119.070 0.085 0.000 2.693 311 H HA 0.533 5.088 4.556 -0.002 0.000 0.348 311 H C 1.373 176.754 175.328 0.089 0.000 1.222 311 H CA -0.494 55.612 56.048 0.096 0.000 1.270 311 H CB 1.576 31.403 29.762 0.108 0.000 1.798 311 H HN 0.329 nan 8.280 nan 0.000 0.592 312 L N 0.659 122.020 121.223 0.230 0.000 2.013 312 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 312 L C 0.804 177.766 176.870 0.152 0.000 1.073 312 L CA 1.837 56.764 54.840 0.146 0.000 0.753 312 L CB -0.254 41.886 42.059 0.135 0.000 0.890 312 L HN 0.537 nan 8.230 nan 0.000 0.432 313 N N -0.462 118.344 118.700 0.177 0.000 2.280 313 N HA 0.167 4.906 4.740 -0.002 0.000 0.192 313 N C -0.145 175.444 175.510 0.130 0.000 1.109 313 N CA 0.615 53.754 53.050 0.147 0.000 0.855 313 N CB 0.963 39.498 38.487 0.081 0.000 0.974 313 N HN 0.252 nan 8.380 nan 0.000 0.482 314 A N 0.341 123.260 122.820 0.165 0.000 2.512 314 A HA 0.610 4.929 4.320 -0.002 0.000 0.294 314 A C -0.619 177.035 177.584 0.117 0.000 1.054 314 A CA -0.498 51.623 52.037 0.140 0.000 0.756 314 A CB 0.901 19.980 19.000 0.132 0.000 1.293 314 A HN 0.078 nan 8.150 nan 0.000 0.395 315 S N 0.526 116.273 115.700 0.079 0.000 2.636 315 S HA 0.960 5.429 4.470 -0.002 0.000 0.268 315 S C -0.113 174.505 174.600 0.030 0.000 1.159 315 S CA -0.212 58.006 58.200 0.029 0.000 0.815 315 S CB 1.019 64.236 63.200 0.029 0.000 1.130 315 S HN 2.315 nan 8.310 nan 0.000 0.471 316 G N -1.410 107.399 108.800 0.015 0.000 2.749 316 G HA2 0.917 4.876 3.960 -0.002 0.000 0.300 316 G HA3 0.917 4.876 3.960 -0.002 0.000 0.300 316 G C -0.340 174.576 174.900 0.027 0.000 1.352 316 G CA -0.439 44.661 45.100 -0.000 0.000 0.789 316 G HN 1.871 nan 8.290 nan 0.000 0.509 317 G N -1.294 107.511 108.800 0.008 0.000 2.340 317 G HA2 0.491 4.450 3.960 -0.002 0.000 0.298 317 G HA3 0.491 4.450 3.960 -0.002 0.000 0.298 317 G C -1.734 173.195 174.900 0.048 0.000 1.498 317 G CA -0.350 44.796 45.100 0.077 0.000 0.847 317 G HN 0.711 nan 8.290 nan 0.000 0.594 318 E N -0.603 119.644 120.200 0.077 0.000 2.202 318 E HA 0.726 5.075 4.350 -0.002 0.000 0.272 318 E C -1.568 175.101 176.600 0.115 0.000 0.951 318 E CA -0.973 55.412 56.400 -0.024 0.000 0.813 318 E CB 1.586 31.156 29.700 -0.216 0.000 1.151 318 E HN 0.488 nan 8.360 nan 0.000 0.398 319 F N 4.984 124.882 119.950 -0.088 0.000 2.496 319 F HA 0.365 4.891 4.527 -0.002 0.000 0.341 319 F C -1.730 174.024 175.800 -0.076 0.000 1.134 319 F CA -0.733 57.316 58.000 0.081 0.000 0.968 319 F CB 0.619 39.801 39.000 0.303 0.000 1.205 319 F HN 0.422 nan 8.300 nan 0.000 0.436 320 Y N 5.686 125.725 120.300 -0.434 0.000 2.539 320 Y HA 0.559 5.108 4.550 -0.002 0.000 0.352 320 Y C 0.835 176.400 175.900 -0.558 0.000 1.004 320 Y CA 0.471 58.359 58.100 -0.353 0.000 1.278 320 Y CB 0.491 38.814 38.460 -0.229 0.000 1.136 320 Y HN 0.860 nan 8.280 nan 0.000 0.528 321 G N 0.940 109.647 108.800 -0.156 0.000 2.399 321 G HA2 0.315 4.274 3.960 -0.002 0.000 0.256 321 G HA3 0.315 4.274 3.960 -0.002 0.000 0.256 321 G C -0.645 174.367 174.900 0.186 0.000 1.236 321 G CA -0.403 44.696 45.100 -0.001 0.000 0.914 321 G HN 0.523 nan 8.290 nan 0.000 0.482 325 E N 0.683 120.934 120.200 0.085 0.000 2.028 325 E HA -0.010 4.339 4.350 -0.002 0.000 0.190 325 E C 1.893 178.459 176.600 -0.057 0.000 0.984 325 E CA 1.193 57.678 56.400 0.142 0.000 0.800 325 E CB 0.056 29.958 29.700 0.337 0.000 0.758 325 E HN 0.290 nan 8.360 nan 0.000 0.448 326 A N 0.399 123.035 122.820 -0.307 0.000 1.969 326 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 326 A C 2.335 179.776 177.584 -0.239 0.000 1.169 326 A CA 1.051 52.587 52.037 -0.835 0.000 0.635 326 A CB -0.478 18.123 19.000 -0.666 0.000 0.810 326 A HN 0.189 nan 8.150 nan 0.000 0.445 327 V N 0.066 119.930 119.914 -0.084 0.000 2.261 327 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 327 V C 2.535 178.698 176.094 0.115 0.000 1.047 327 V CA 2.412 64.747 62.300 0.058 0.000 1.015 327 V CB -0.639 31.222 31.823 0.064 0.000 0.642 327 V HN 0.509 nan 8.190 nan 0.000 0.446 328 K N 0.167 120.598 120.400 0.053 0.000 2.113 328 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 328 K C 1.857 178.474 176.600 0.028 0.000 1.047 328 K CA 1.492 57.809 56.287 0.051 0.000 0.928 328 K CB -0.735 31.797 32.500 0.053 0.000 0.716 328 K HN 0.359 nan 8.250 nan 0.000 0.446 329 V N 0.487 120.401 119.914 -0.001 0.000 2.295 329 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 329 V C 2.018 178.108 176.094 -0.007 0.000 1.049 329 V CA 1.925 64.218 62.300 -0.013 0.000 1.024 329 V CB -0.670 31.043 31.823 -0.182 0.000 0.648 329 V HN 0.279 nan 8.190 nan 0.000 0.447 330 F N 1.797 121.730 119.950 -0.029 0.000 2.126 330 F HA -0.204 4.322 4.527 -0.002 0.000 0.299 330 F C 2.395 178.068 175.800 -0.211 0.000 1.096 330 F CA 2.051 60.031 58.000 -0.034 0.000 1.255 330 F CB -0.407 38.563 39.000 -0.050 0.000 0.997 330 F HN 0.287 nan 8.300 nan 0.000 0.479 331 E N -0.461 119.569 120.200 -0.285 0.000 2.338 331 E HA -0.213 4.136 4.350 -0.002 0.000 0.197 331 E C 2.015 178.429 176.600 -0.310 0.000 1.007 331 E CA 0.991 57.142 56.400 -0.414 0.000 0.849 331 E CB -0.269 29.364 29.700 -0.113 0.000 0.774 331 E HN 0.661 nan 8.360 nan 0.000 0.506 332 Q N 0.549 120.213 119.800 -0.228 0.000 2.061 332 Q HA 0.002 4.341 4.340 -0.002 0.000 0.195 332 Q C 2.375 178.197 176.000 -0.295 0.000 0.967 332 Q CA 0.955 56.681 55.803 -0.128 0.000 0.829 332 Q CB -0.132 28.637 28.738 0.051 0.000 0.900 332 Q HN 0.233 nan 8.270 nan 0.000 0.450 333 A N 1.171 123.501 122.820 -0.816 0.000 1.948 333 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 333 A C 2.070 179.468 177.584 -0.310 0.000 1.177 333 A CA 1.222 52.576 52.037 -1.138 0.000 0.636 333 A CB -0.777 17.367 19.000 -1.427 0.000 0.815 333 A HN 0.291 nan 8.150 nan 0.000 0.449 334 L N -1.315 119.677 121.223 -0.386 0.000 2.093 334 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 334 L C 2.639 179.595 176.870 0.143 0.000 1.085 334 L CA 1.665 56.391 54.840 -0.191 0.000 0.755 334 L CB -0.408 41.289 42.059 -0.603 0.000 0.904 334 L HN 0.417 nan 8.230 nan 0.000 0.435 335 E N 0.521 120.773 120.200 0.086 0.000 2.072 335 E HA -0.222 4.127 4.350 -0.002 0.000 0.191 335 E C 2.138 178.790 176.600 0.086 0.000 0.985 335 E CA 1.223 57.733 56.400 0.183 0.000 0.801 335 E CB 0.071 29.839 29.700 0.113 0.000 0.750 335 E HN 0.195 nan 8.360 nan 0.000 0.452 336 K N -0.986 119.458 120.400 0.073 0.000 2.025 336 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 336 K C 1.032 177.570 176.600 -0.104 0.000 1.049 336 K CA 1.237 57.531 56.287 0.011 0.000 0.933 336 K CB -0.138 32.429 32.500 0.112 0.000 0.714 336 K HN 0.203 nan 8.250 nan 0.000 0.438 337 Y N 0.977 121.308 120.300 0.051 0.000 2.470 337 Y HA 0.120 4.669 4.550 -0.002 0.000 0.284 337 Y C 1.760 177.688 175.900 0.048 0.000 1.188 337 Y CA 0.093 58.246 58.100 0.088 0.000 1.269 337 Y CB 0.172 38.746 38.460 0.191 0.000 1.094 337 Y HN 0.064 nan 8.280 nan 0.000 0.518 338 K N 1.432 121.881 120.400 0.082 0.000 2.074 338 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 338 K C -0.764 175.795 176.600 -0.067 0.000 1.048 338 K CA 1.748 57.996 56.287 -0.066 0.000 0.926 338 K CB -0.871 31.490 32.500 -0.232 0.000 0.713 338 K HN 0.216 nan 8.250 nan 0.000 0.444 339 P HA -0.201 nan 4.420 nan 0.000 0.215 339 P C 1.722 179.039 177.300 0.028 0.000 1.157 339 P CA 1.217 64.302 63.100 -0.025 0.000 0.863 339 P CB -0.114 31.568 31.700 -0.031 0.000 0.787 340 L N -0.686 120.595 121.223 0.097 0.000 2.079 340 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 340 L C 2.660 179.638 176.870 0.181 0.000 1.081 340 L CA 1.292 56.236 54.840 0.172 0.000 0.752 340 L CB -0.641 41.599 42.059 0.301 0.000 0.896 340 L HN -0.100 nan 8.230 nan 0.000 0.433 341 L N -0.452 120.844 121.223 0.122 0.000 2.191 341 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 341 L C 1.895 178.753 176.870 -0.021 0.000 1.103 341 L CA 1.075 55.892 54.840 -0.037 0.000 0.769 341 L CB -0.367 41.584 42.059 -0.181 0.000 0.908 341 L HN 0.164 nan 8.230 nan 0.000 0.438 342 K N 0.448 120.840 120.400 -0.012 0.000 2.589 342 K HA 0.102 4.421 4.320 -0.002 0.000 0.204 342 K C -0.087 176.519 176.600 0.010 0.000 1.029 342 K CA 0.238 56.515 56.287 -0.017 0.000 1.177 342 K CB 0.089 32.566 32.500 -0.038 0.000 0.902 342 K HN 0.426 nan 8.250 nan 0.000 0.501 343 E N 0.000 120.221 120.200 0.035 0.000 2.725 343 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 343 E CA 0.000 56.426 56.400 0.044 0.000 0.976 343 E CB 0.000 29.732 29.700 0.054 0.000 0.812 343 E HN 0.000 nan 8.360 nan 0.000 0.440