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 1c3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 N N 5.288 124.027 118.700 0.065 0.000 2.422 2 N HA 0.625 5.386 4.740 0.035 0.000 0.266 2 N C -0.717 174.822 175.510 0.049 0.000 1.007 2 N CA -0.111 52.976 53.050 0.062 0.000 0.941 2 N CB 1.382 39.920 38.487 0.085 0.000 1.115 2 N HN 0.620 nan 8.380 nan 0.000 0.492 3 I N 1.349 121.925 120.570 0.011 0.000 2.441 3 I HA 0.376 4.567 4.170 0.035 0.000 0.295 3 I C -0.335 175.748 176.117 -0.057 0.000 0.994 3 I CA -1.028 60.251 61.300 -0.034 0.000 1.144 3 I CB 1.854 39.815 38.000 -0.064 0.000 1.314 3 I HN -0.042 nan 8.210 nan 0.000 0.445 4 V N 6.805 126.668 119.914 -0.085 0.000 2.444 4 V HA 0.368 4.509 4.120 0.035 0.000 0.294 4 V C -0.099 175.931 176.094 -0.106 0.000 1.022 4 V CA -0.655 61.599 62.300 -0.078 0.000 0.850 4 V CB 2.056 33.830 31.823 -0.082 0.000 0.992 4 V HN 0.402 nan 8.190 nan 0.000 0.426 5 V N 6.273 126.151 119.914 -0.059 0.000 2.472 5 V HA 0.515 4.656 4.120 0.035 0.000 0.290 5 V C -0.132 175.954 176.094 -0.013 0.000 1.037 5 V CA -0.581 61.677 62.300 -0.070 0.000 0.908 5 V CB 1.772 33.551 31.823 -0.073 0.000 0.985 5 V HN 0.594 nan 8.190 nan 0.000 0.454 6 L N 6.275 127.450 121.223 -0.080 0.000 2.322 6 L HA 0.720 5.081 4.340 0.035 0.000 0.281 6 L C -0.307 176.625 176.870 0.103 0.000 1.014 6 L CA -0.398 54.383 54.840 -0.099 0.000 0.815 6 L CB 1.519 43.198 42.059 -0.633 0.000 1.247 6 L HN 0.685 nan 8.230 nan 0.000 0.421 7 I N -1.210 119.523 120.570 0.271 0.000 3.343 7 I HA 0.648 4.839 4.170 0.035 0.000 0.315 7 I C -0.088 176.228 176.117 0.331 0.000 1.153 7 I CA -0.602 60.871 61.300 0.287 0.000 0.952 7 I CB 2.411 40.504 38.000 0.154 0.000 1.287 7 I HN 0.441 nan 8.210 nan 0.000 0.472 8 S N -0.350 115.463 115.700 0.188 0.000 2.612 8 S HA 0.456 4.947 4.470 0.035 0.000 0.278 8 S C 0.376 175.026 174.600 0.083 0.000 1.082 8 S CA 0.148 58.407 58.200 0.100 0.000 1.185 8 S CB 1.168 64.366 63.200 -0.005 0.000 1.077 8 S HN 1.029 nan 8.310 nan 0.000 0.585 9 G N 1.760 110.619 108.800 0.098 0.000 3.340 9 G HA2 0.238 4.219 3.960 0.035 0.000 0.176 9 G HA3 0.238 4.219 3.960 0.035 0.000 0.176 9 G C 0.358 175.339 174.900 0.136 0.000 1.103 9 G CA 0.043 45.203 45.100 0.100 0.000 0.779 9 G HN 0.177 nan 8.290 nan 0.000 0.673 10 N N 0.719 119.506 118.700 0.146 0.000 2.223 10 N HA -0.041 4.720 4.740 0.035 0.000 0.185 10 N C 1.545 177.183 175.510 0.212 0.000 1.016 10 N CA 1.830 55.009 53.050 0.215 0.000 0.863 10 N CB -0.307 38.274 38.487 0.156 0.000 0.983 10 N HN 1.218 nan 8.380 nan 0.000 0.429 11 G N 0.516 109.400 108.800 0.141 0.000 2.272 11 G HA2 -0.289 3.692 3.960 0.035 0.000 0.280 11 G HA3 -0.289 3.692 3.960 0.035 0.000 0.280 11 G C 0.903 175.853 174.900 0.084 0.000 1.067 11 G CA 0.957 46.116 45.100 0.099 0.000 0.902 11 G HN 0.607 nan 8.290 nan 0.000 0.500 12 S N -0.630 115.144 115.700 0.123 0.000 2.387 12 S HA -0.099 4.392 4.470 0.035 0.000 0.226 12 S C 1.990 176.562 174.600 -0.047 0.000 1.026 12 S CA 1.385 59.626 58.200 0.068 0.000 0.972 12 S CB -0.168 63.183 63.200 0.251 0.000 0.814 12 S HN 0.460 nan 8.310 nan 0.000 0.477 13 N N 1.567 120.352 118.700 0.141 0.000 2.188 13 N HA -0.023 4.738 4.740 0.035 0.000 0.184 13 N C 1.714 177.242 175.510 0.031 0.000 1.018 13 N CA 1.250 54.401 53.050 0.167 0.000 0.858 13 N CB -0.608 38.062 38.487 0.305 0.000 0.989 13 N HN 0.425 nan 8.380 nan 0.000 0.426 14 L N 1.931 123.162 121.223 0.012 0.000 2.012 14 L HA -0.186 4.175 4.340 0.035 0.000 0.210 14 L C 2.374 179.194 176.870 -0.083 0.000 1.073 14 L CA 1.825 56.639 54.840 -0.044 0.000 0.748 14 L CB -1.026 41.013 42.059 -0.034 0.000 0.891 14 L HN 0.031 nan 8.230 nan 0.000 0.431 15 Q N -0.085 119.661 119.800 -0.090 0.000 2.096 15 Q HA -0.153 4.208 4.340 0.035 0.000 0.204 15 Q C 2.180 178.100 176.000 -0.134 0.000 0.982 15 Q CA 2.310 58.047 55.803 -0.111 0.000 0.850 15 Q CB -0.582 28.091 28.738 -0.108 0.000 0.901 15 Q HN 0.638 nan 8.270 nan 0.000 0.422 16 A N 0.057 122.765 122.820 -0.185 0.000 1.908 16 A HA -0.163 4.178 4.320 0.035 0.000 0.218 16 A C 2.128 179.650 177.584 -0.104 0.000 1.181 16 A CA 1.588 53.530 52.037 -0.158 0.000 0.627 16 A CB -0.757 18.149 19.000 -0.156 0.000 0.818 16 A HN 0.491 nan 8.150 nan 0.000 0.445 17 I N -0.424 120.078 120.570 -0.113 0.000 2.202 17 I HA -0.245 3.946 4.170 0.035 0.000 0.242 17 I C 2.327 178.379 176.117 -0.108 0.000 1.091 17 I CA 1.269 62.489 61.300 -0.135 0.000 1.368 17 I CB -0.368 37.516 38.000 -0.193 0.000 1.058 17 I HN 0.298 nan 8.210 nan 0.000 0.410 18 I N 0.912 121.422 120.570 -0.100 0.000 2.151 18 I HA -0.341 3.850 4.170 0.035 0.000 0.243 18 I C 2.107 178.182 176.117 -0.070 0.000 1.080 18 I CA 1.528 62.778 61.300 -0.084 0.000 1.339 18 I CB -0.589 37.360 38.000 -0.084 0.000 1.039 18 I HN 0.293 nan 8.210 nan 0.000 0.409 19 D N 1.108 121.465 120.400 -0.071 0.000 2.144 19 D HA -0.150 4.511 4.640 0.035 0.000 0.199 19 D C 2.218 178.489 176.300 -0.049 0.000 0.984 19 D CA 1.540 55.506 54.000 -0.056 0.000 0.834 19 D CB -0.192 40.573 40.800 -0.058 0.000 0.955 19 D HN 0.386 nan 8.370 nan 0.000 0.465 20 A N 0.417 123.203 122.820 -0.057 0.000 1.969 20 A HA -0.151 4.190 4.320 0.035 0.000 0.218 20 A C 2.498 180.057 177.584 -0.042 0.000 1.169 20 A CA 1.029 53.036 52.037 -0.050 0.000 0.635 20 A CB -0.770 18.192 19.000 -0.064 0.000 0.810 20 A HN 0.333 nan 8.150 nan 0.000 0.445 21 C N -0.991 118.281 119.300 -0.047 0.000 2.457 21 C HA 0.004 4.485 4.460 0.035 0.000 0.278 21 C C 2.640 177.613 174.990 -0.028 0.000 1.309 21 C CA 1.293 60.290 59.018 -0.036 0.000 1.735 21 C CB -0.835 26.879 27.740 -0.042 0.000 1.992 21 C HN 0.713 nan 8.230 nan 0.000 0.493 22 K N 1.630 122.011 120.400 -0.031 0.000 2.032 22 K HA -0.163 4.178 4.320 0.035 0.000 0.209 22 K C 1.962 178.550 176.600 -0.019 0.000 1.048 22 K CA 2.389 58.661 56.287 -0.025 0.000 0.927 22 K CB -0.485 31.998 32.500 -0.029 0.000 0.712 22 K HN 0.629 nan 8.250 nan 0.000 0.441 23 T N -2.446 112.097 114.554 -0.020 0.000 3.113 23 T HA 0.027 4.398 4.350 0.035 0.000 0.256 23 T C 0.724 175.418 174.700 -0.010 0.000 1.131 23 T CA 0.772 62.864 62.100 -0.014 0.000 1.074 23 T CB -0.330 68.529 68.868 -0.014 0.000 0.944 23 T HN 0.470 nan 8.240 nan 0.000 0.516 24 N N 0.503 119.196 118.700 -0.012 0.000 2.925 24 N HA -0.188 4.573 4.740 0.035 0.000 0.244 24 N C 0.625 176.132 175.510 -0.004 0.000 1.000 24 N CA 1.311 54.357 53.050 -0.006 0.000 0.895 24 N CB -1.613 36.873 38.487 -0.001 0.000 1.119 24 N HN 0.609 nan 8.380 nan 0.000 0.569 25 K N -0.168 120.225 120.400 -0.011 0.000 2.103 25 K HA -0.013 4.328 4.320 0.035 0.000 0.207 25 K C 0.501 177.095 176.600 -0.010 0.000 1.048 25 K CA 1.212 57.492 56.287 -0.011 0.000 0.930 25 K CB 0.087 32.573 32.500 -0.024 0.000 0.716 25 K HN 0.405 nan 8.250 nan 0.000 0.444 26 I N 1.933 122.492 120.570 -0.018 0.000 2.321 26 I HA 0.066 4.257 4.170 0.035 0.000 0.291 26 I C -0.220 175.897 176.117 -0.000 0.000 0.998 26 I CA -0.413 60.880 61.300 -0.012 0.000 1.227 26 I CB 1.438 39.418 38.000 -0.034 0.000 1.368 26 I HN -0.071 nan 8.210 nan 0.000 0.466 27 K N 5.891 126.300 120.400 0.015 0.000 2.502 27 K HA 0.425 4.766 4.320 0.035 0.000 0.244 27 K C 0.231 176.841 176.600 0.017 0.000 1.249 27 K CA -0.298 55.998 56.287 0.014 0.000 1.193 27 K CB 0.356 32.867 32.500 0.019 0.000 1.674 27 K HN 0.858 nan 8.250 nan 0.000 0.302 28 G N -0.175 108.630 108.800 0.010 0.000 2.554 28 G HA2 0.386 4.367 3.960 0.035 0.000 0.306 28 G HA3 0.386 4.367 3.960 0.035 0.000 0.306 28 G C -1.311 173.588 174.900 -0.002 0.000 1.320 28 G CA -0.465 44.642 45.100 0.013 0.000 0.800 28 G HN 0.088 nan 8.290 nan 0.000 0.481 29 T N -0.283 114.271 114.554 -0.001 0.000 2.912 29 T HA 0.490 4.861 4.350 0.035 0.000 0.299 29 T C -0.624 174.061 174.700 -0.024 0.000 1.052 29 T CA -0.401 61.691 62.100 -0.013 0.000 0.996 29 T CB 2.005 70.872 68.868 -0.002 0.000 1.070 29 T HN 0.537 nan 8.240 nan 0.000 0.465 30 V N 4.517 124.403 119.914 -0.047 0.000 2.387 30 V HA 0.147 4.288 4.120 0.035 0.000 0.260 30 V C 1.458 177.511 176.094 -0.068 0.000 1.054 30 V CA -0.179 62.081 62.300 -0.068 0.000 0.967 30 V CB 0.311 32.082 31.823 -0.087 0.000 1.036 30 V HN 0.705 nan 8.190 nan 0.000 0.481 31 R N 3.198 123.662 120.500 -0.061 0.000 2.153 31 R HA 0.330 4.691 4.340 0.035 0.000 0.218 31 R C 0.570 176.712 176.300 -0.264 0.000 1.072 31 R CA 0.930 56.991 56.100 -0.065 0.000 0.990 31 R CB 0.020 30.352 30.300 0.054 0.000 0.889 31 R HN 0.753 nan 8.270 nan 0.000 0.452 32 A N -0.530 122.111 122.820 -0.299 0.000 2.597 32 A HA 0.557 4.898 4.320 0.035 0.000 0.292 32 A C -1.490 175.998 177.584 -0.159 0.000 1.057 32 A CA -0.610 51.184 52.037 -0.404 0.000 0.674 32 A CB 1.596 20.040 19.000 -0.928 0.000 1.278 32 A HN -0.111 nan 8.150 nan 0.000 0.416 33 V N 1.054 120.858 119.914 -0.184 0.000 2.531 33 V HA 0.650 4.791 4.120 0.035 0.000 0.301 33 V C -1.303 174.734 176.094 -0.096 0.000 1.034 33 V CA -0.301 61.965 62.300 -0.057 0.000 0.865 33 V CB 1.234 32.999 31.823 -0.098 0.000 0.995 33 V HN 0.694 nan 8.190 nan 0.000 0.424 34 F N 2.181 122.122 119.950 -0.016 0.000 2.492 34 F HA 0.788 5.336 4.527 0.034 0.000 0.327 34 F C 0.497 176.364 175.800 0.111 0.000 1.079 34 F CA -0.370 57.667 58.000 0.062 0.000 0.967 34 F CB 2.230 41.250 39.000 0.034 0.000 1.169 34 F HN 0.459 nan 8.300 nan 0.000 0.472 35 S N 1.118 117.008 115.700 0.317 0.000 2.546 35 S HA 0.329 4.820 4.470 0.035 0.000 0.274 35 S C -0.082 174.723 174.600 0.341 0.000 1.121 35 S CA -0.837 57.549 58.200 0.310 0.000 0.887 35 S CB 1.011 64.315 63.200 0.173 0.000 1.094 35 S HN 0.713 nan 8.310 nan 0.000 0.474 36 N N 2.141 121.033 118.700 0.321 0.000 2.236 36 N HA 0.138 4.899 4.740 0.035 0.000 0.196 36 N C -0.773 174.830 175.510 0.154 0.000 1.114 36 N CA -0.180 53.032 53.050 0.269 0.000 0.859 36 N CB 0.167 38.740 38.487 0.143 0.000 0.982 36 N HN 0.252 nan 8.380 nan 0.000 0.493 37 K N 0.562 121.040 120.400 0.129 0.000 2.463 37 K HA 0.459 4.800 4.320 0.035 0.000 0.255 37 K C 0.149 176.805 176.600 0.093 0.000 0.942 37 K CA -0.535 55.806 56.287 0.091 0.000 0.814 37 K CB 1.977 34.514 32.500 0.062 0.000 1.122 37 K HN -0.011 nan 8.250 nan 0.000 0.425 38 A N 2.407 125.278 122.820 0.084 0.000 2.019 38 A HA -0.164 4.177 4.320 0.035 0.000 0.219 38 A C 1.027 178.647 177.584 0.060 0.000 1.164 38 A CA 1.644 53.723 52.037 0.070 0.000 0.644 38 A CB -0.095 18.943 19.000 0.063 0.000 0.805 38 A HN 0.628 nan 8.150 nan 0.000 0.449 39 D N 0.347 120.785 120.400 0.064 0.000 2.289 39 D HA 0.177 4.838 4.640 0.035 0.000 0.207 39 D C 1.120 177.477 176.300 0.095 0.000 0.966 39 D CA 0.837 54.880 54.000 0.071 0.000 0.868 39 D CB -0.648 40.190 40.800 0.063 0.000 0.943 39 D HN 0.417 nan 8.370 nan 0.000 0.514 40 A N 0.939 123.814 122.820 0.091 0.000 2.581 40 A HA -0.173 4.168 4.320 0.035 0.000 0.257 40 A C 0.867 178.525 177.584 0.124 0.000 1.022 40 A CA -0.039 52.063 52.037 0.109 0.000 0.812 40 A CB -0.598 18.458 19.000 0.092 0.000 0.918 40 A HN 0.153 nan 8.150 nan 0.000 0.516 41 F N 3.359 123.320 119.950 0.017 0.000 2.333 41 F HA 0.016 4.563 4.527 0.034 0.000 0.300 41 F C 1.948 177.750 175.800 0.003 0.000 1.083 41 F CA 1.653 59.657 58.000 0.008 0.000 1.395 41 F CB -0.423 38.581 39.000 0.007 0.000 1.056 41 F HN 0.576 nan 8.300 nan 0.000 0.529 42 G N 0.859 109.625 108.800 -0.058 0.000 2.450 42 G HA2 -0.247 3.734 3.960 0.035 0.000 0.220 42 G HA3 -0.247 3.734 3.960 0.035 0.000 0.220 42 G C 1.789 176.562 174.900 -0.211 0.000 1.130 42 G CA 1.109 46.127 45.100 -0.138 0.000 0.760 42 G HN 0.450 nan 8.290 nan 0.000 0.557 43 L N 0.103 121.232 121.223 -0.157 0.000 2.042 43 L HA -0.069 4.292 4.340 0.035 0.000 0.210 43 L C 2.826 179.559 176.870 -0.229 0.000 1.076 43 L CA 1.044 55.791 54.840 -0.156 0.000 0.749 43 L CB -0.358 41.645 42.059 -0.094 0.000 0.893 43 L HN 0.117 nan 8.230 nan 0.000 0.432 44 E N 0.216 120.213 120.200 -0.339 0.000 2.204 44 E HA -0.127 4.244 4.350 0.035 0.000 0.194 44 E C 2.281 178.613 176.600 -0.446 0.000 0.989 44 E CA 0.777 56.943 56.400 -0.389 0.000 0.824 44 E CB -0.066 29.349 29.700 -0.475 0.000 0.756 44 E HN 0.450 nan 8.360 nan 0.000 0.477 45 R N 0.333 120.504 120.500 -0.549 0.000 2.066 45 R HA -0.002 4.359 4.340 0.035 0.000 0.232 45 R C 2.317 178.482 176.300 -0.225 0.000 1.131 45 R CA 1.276 57.150 56.100 -0.378 0.000 0.955 45 R CB -0.284 29.825 30.300 -0.318 0.000 0.851 45 R HN 0.093 nan 8.270 nan 0.000 0.432 46 A N 0.956 123.652 122.820 -0.206 0.000 1.898 46 A HA -0.171 4.169 4.320 0.035 0.000 0.216 46 A C 2.113 179.608 177.584 -0.147 0.000 1.181 46 A CA 1.289 53.230 52.037 -0.159 0.000 0.620 46 A CB -0.356 18.549 19.000 -0.159 0.000 0.819 46 A HN 0.109 nan 8.150 nan 0.000 0.442 47 R N -0.328 120.075 120.500 -0.160 0.000 2.094 47 R HA -0.146 4.215 4.340 0.035 0.000 0.239 47 R C 2.278 178.515 176.300 -0.106 0.000 1.137 47 R CA 1.954 57.975 56.100 -0.132 0.000 0.943 47 R CB -0.346 29.875 30.300 -0.131 0.000 0.850 47 R HN 0.511 nan 8.270 nan 0.000 0.433 48 Q N -0.812 118.920 119.800 -0.113 0.000 2.364 48 Q HA -0.020 4.341 4.340 0.035 0.000 0.209 48 Q C 1.369 177.326 176.000 -0.071 0.000 0.977 48 Q CA 1.365 57.119 55.803 -0.082 0.000 0.885 48 Q CB 0.083 28.773 28.738 -0.081 0.000 0.941 48 Q HN 0.418 nan 8.270 nan 0.000 0.464 49 A N -0.446 122.324 122.820 -0.083 0.000 2.345 49 A HA 0.417 4.758 4.320 0.035 0.000 0.225 49 A C 1.311 178.858 177.584 -0.061 0.000 1.243 49 A CA 0.596 52.591 52.037 -0.069 0.000 0.875 49 A CB -0.034 18.919 19.000 -0.078 0.000 0.929 49 A HN 0.337 nan 8.150 nan 0.000 0.502 50 G N -0.402 108.360 108.800 -0.064 0.000 2.160 50 G HA2 -0.231 3.750 3.960 0.035 0.000 0.251 50 G HA3 -0.231 3.750 3.960 0.035 0.000 0.251 50 G C 0.029 174.894 174.900 -0.059 0.000 1.008 50 G CA 0.513 45.581 45.100 -0.053 0.000 0.724 50 G HN 0.492 nan 8.290 nan 0.000 0.514 51 I N 0.790 121.310 120.570 -0.083 0.000 2.437 51 I HA 0.603 4.794 4.170 0.035 0.000 0.298 51 I C 1.021 177.057 176.117 -0.134 0.000 0.984 51 I CA -0.673 60.567 61.300 -0.100 0.000 1.214 51 I CB 1.732 39.663 38.000 -0.116 0.000 1.365 51 I HN 0.263 nan 8.210 nan 0.000 0.469 52 A N 4.059 126.791 122.820 -0.147 0.000 2.445 52 A HA 0.550 4.891 4.320 0.035 0.000 0.242 52 A C 0.174 177.550 177.584 -0.346 0.000 1.075 52 A CA -0.035 51.878 52.037 -0.206 0.000 0.777 52 A CB 0.127 19.072 19.000 -0.091 0.000 1.013 52 A HN 0.784 nan 8.150 nan 0.000 0.493 53 T N -0.544 113.728 114.554 -0.470 0.000 2.906 53 T HA 0.796 5.167 4.350 0.035 0.000 0.295 53 T C -0.825 173.372 174.700 -0.838 0.000 1.075 53 T CA -0.740 61.056 62.100 -0.507 0.000 1.005 53 T CB 1.483 70.172 68.868 -0.298 0.000 1.136 53 T HN 0.708 nan 8.240 nan 0.000 0.498 54 H N -0.267 118.548 119.070 -0.425 0.000 3.046 54 H HA 0.563 5.140 4.556 0.034 0.000 0.363 54 H C -1.067 174.163 175.328 -0.164 0.000 1.203 54 H CA -0.584 55.246 56.048 -0.364 0.000 1.169 54 H CB 2.487 31.804 29.762 -0.743 0.000 1.851 54 H HN 0.776 nan 8.280 nan 0.000 0.546 55 T N 2.784 117.407 114.554 0.115 0.000 2.881 55 T HA 0.425 4.796 4.350 0.035 0.000 0.290 55 T C -0.620 174.214 174.700 0.224 0.000 1.000 55 T CA -0.631 61.567 62.100 0.163 0.000 0.978 55 T CB 1.350 70.286 68.868 0.114 0.000 0.997 55 T HN 0.132 nan 8.240 nan 0.000 0.443 56 L N 4.382 125.773 121.223 0.279 0.000 2.377 56 L HA 0.496 4.857 4.340 0.035 0.000 0.270 56 L C -0.644 176.492 176.870 0.444 0.000 0.991 56 L CA -0.544 54.470 54.840 0.290 0.000 0.851 56 L CB 1.297 43.365 42.059 0.016 0.000 1.218 56 L HN 0.551 nan 8.230 nan 0.000 0.420 57 I N 2.543 123.368 120.570 0.426 0.000 2.371 57 I HA 0.223 4.414 4.170 0.035 0.000 0.290 57 I C 1.564 178.017 176.117 0.560 0.000 1.028 57 I CA -0.010 61.522 61.300 0.388 0.000 1.345 57 I CB 1.153 39.295 38.000 0.237 0.000 1.407 57 I HN 0.723 nan 8.210 nan 0.000 0.501 58 A N 5.122 128.182 122.820 0.400 0.000 1.978 58 A HA -0.176 4.165 4.320 0.035 0.000 0.220 58 A C 2.249 180.022 177.584 0.315 0.000 1.170 58 A CA 2.022 54.237 52.037 0.297 0.000 0.636 58 A CB -0.520 18.456 19.000 -0.039 0.000 0.810 58 A HN 0.835 nan 8.150 nan 0.000 0.448 59 S N 0.199 116.028 115.700 0.215 0.000 2.382 59 S HA 0.041 4.532 4.470 0.035 0.000 0.228 59 S C 1.913 176.596 174.600 0.137 0.000 1.027 59 S CA 1.138 59.425 58.200 0.144 0.000 0.991 59 S CB -0.674 62.582 63.200 0.093 0.000 0.823 59 S HN 0.986 nan 8.310 nan 0.000 0.469 60 A N 0.145 123.054 122.820 0.148 0.000 2.248 60 A HA 0.388 4.729 4.320 0.035 0.000 0.210 60 A C 0.242 177.630 177.584 -0.326 0.000 1.174 60 A CA 0.207 52.201 52.037 -0.072 0.000 0.750 60 A CB -0.623 18.299 19.000 -0.131 0.000 0.780 60 A HN 0.524 nan 8.150 nan 0.000 0.478 61 F N -1.563 118.466 119.950 0.131 0.000 2.577 61 F HA 0.372 4.920 4.527 0.035 0.000 0.318 61 F C 0.294 176.153 175.800 0.099 0.000 1.065 61 F CA -1.012 57.067 58.000 0.131 0.000 0.929 61 F CB 1.705 40.840 39.000 0.226 0.000 1.237 61 F HN -0.014 nan 8.300 nan 0.000 0.468 62 D N 0.710 121.260 120.400 0.249 0.000 2.368 62 D HA 0.111 4.772 4.640 0.035 0.000 0.218 62 D C -0.265 176.122 176.300 0.144 0.000 1.112 62 D CA 0.473 54.565 54.000 0.152 0.000 0.834 62 D CB 0.471 41.328 40.800 0.095 0.000 0.953 62 D HN 0.429 nan 8.370 nan 0.000 0.505 63 S N -1.463 114.349 115.700 0.186 0.000 2.578 63 S HA 0.319 4.810 4.470 0.035 0.000 0.272 63 S C 0.560 175.237 174.600 0.128 0.000 1.145 63 S CA -0.889 57.387 58.200 0.126 0.000 0.835 63 S CB 1.984 65.246 63.200 0.104 0.000 1.104 63 S HN -0.121 nan 8.310 nan 0.000 0.458 64 R N 0.697 121.238 120.500 0.067 0.000 2.081 64 R HA -0.067 4.294 4.340 0.035 0.000 0.235 64 R C 1.435 177.786 176.300 0.086 0.000 1.131 64 R CA 1.907 58.029 56.100 0.037 0.000 0.960 64 R CB -0.479 29.819 30.300 -0.003 0.000 0.856 64 R HN 0.702 nan 8.270 nan 0.000 0.436 65 E N 1.022 121.273 120.200 0.084 0.000 2.058 65 E HA -0.176 4.195 4.350 0.035 0.000 0.194 65 E C 1.976 178.632 176.600 0.093 0.000 0.997 65 E CA 1.637 58.089 56.400 0.087 0.000 0.801 65 E CB -0.326 29.418 29.700 0.073 0.000 0.746 65 E HN 0.378 nan 8.360 nan 0.000 0.450 66 A N -0.065 122.829 122.820 0.124 0.000 1.933 66 A HA -0.209 4.132 4.320 0.035 0.000 0.218 66 A C 2.154 179.753 177.584 0.026 0.000 1.175 66 A CA 1.534 53.672 52.037 0.168 0.000 0.628 66 A CB -0.831 18.350 19.000 0.302 0.000 0.814 66 A HN 0.400 nan 8.150 nan 0.000 0.444 67 Y N 1.261 121.386 120.300 -0.292 0.000 2.114 67 Y HA -0.219 4.352 4.550 0.034 0.000 0.284 67 Y C 1.865 177.497 175.900 -0.446 0.000 1.143 67 Y CA 2.170 59.748 58.100 -0.869 0.000 1.135 67 Y CB -0.256 37.877 38.460 -0.544 0.000 0.980 67 Y HN 0.350 nan 8.280 nan 0.000 0.499 68 D N -0.125 120.351 120.400 0.128 0.000 2.178 68 D HA -0.176 4.485 4.640 0.035 0.000 0.201 68 D C 2.252 178.616 176.300 0.106 0.000 0.980 68 D CA 1.205 55.327 54.000 0.203 0.000 0.842 68 D CB -0.420 40.562 40.800 0.303 0.000 0.948 68 D HN 0.371 nan 8.370 nan 0.000 0.472 69 R N 0.720 121.237 120.500 0.029 0.000 2.080 69 R HA -0.205 4.156 4.340 0.035 0.000 0.236 69 R C 2.002 178.299 176.300 -0.004 0.000 1.137 69 R CA 1.659 57.761 56.100 0.003 0.000 0.943 69 R CB -0.059 30.252 30.300 0.019 0.000 0.846 69 R HN -0.036 nan 8.270 nan 0.000 0.431 70 E N 0.472 120.648 120.200 -0.041 0.000 2.153 70 E HA -0.172 4.199 4.350 0.035 0.000 0.194 70 E C 1.787 178.387 176.600 -0.001 0.000 0.988 70 E CA 0.858 57.274 56.400 0.027 0.000 0.811 70 E CB -0.261 29.504 29.700 0.109 0.000 0.746 70 E HN 0.312 nan 8.360 nan 0.000 0.466 71 L N 0.228 121.379 121.223 -0.120 0.000 2.027 71 L HA -0.036 4.325 4.340 0.035 0.000 0.206 71 L C 2.154 179.013 176.870 -0.018 0.000 1.074 71 L CA 1.602 56.399 54.840 -0.071 0.000 0.745 71 L CB -0.522 41.539 42.059 0.004 0.000 0.898 71 L HN 0.242 nan 8.230 nan 0.000 0.433 72 I N -0.999 119.585 120.570 0.024 0.000 2.163 72 I HA -0.372 3.819 4.170 0.035 0.000 0.243 72 I C 2.558 178.630 176.117 -0.074 0.000 1.085 72 I CA 1.709 62.942 61.300 -0.111 0.000 1.347 72 I CB -0.544 37.225 38.000 -0.385 0.000 1.044 72 I HN 0.456 nan 8.210 nan 0.000 0.408 73 H N 1.176 120.183 119.070 -0.104 0.000 2.353 73 H HA -0.198 4.379 4.556 0.035 0.000 0.298 73 H C 2.129 177.447 175.328 -0.017 0.000 1.103 73 H CA 1.983 57.998 56.048 -0.056 0.000 1.293 73 H CB 0.128 29.873 29.762 -0.028 0.000 1.372 73 H HN 0.218 nan 8.280 nan 0.000 0.501 74 E N 0.433 120.622 120.200 -0.017 0.000 2.016 74 E HA -0.102 4.269 4.350 0.035 0.000 0.190 74 E C 2.704 179.345 176.600 0.067 0.000 0.985 74 E CA 1.072 57.477 56.400 0.008 0.000 0.802 74 E CB -0.415 29.424 29.700 0.232 0.000 0.762 74 E HN 0.567 nan 8.360 nan 0.000 0.448 75 I N 1.826 122.296 120.570 -0.168 0.000 2.185 75 I HA -0.306 3.885 4.170 0.035 0.000 0.246 75 I C 1.652 177.833 176.117 0.107 0.000 1.088 75 I CA 1.499 62.675 61.300 -0.207 0.000 1.347 75 I CB -0.367 37.389 38.000 -0.406 0.000 1.041 75 I HN -0.016 nan 8.210 nan 0.000 0.415 76 D N 0.227 120.656 120.400 0.048 0.000 2.309 76 D HA -0.139 4.522 4.640 0.035 0.000 0.212 76 D C 2.115 178.398 176.300 -0.028 0.000 0.968 76 D CA 0.786 54.819 54.000 0.055 0.000 0.882 76 D CB -0.099 40.721 40.800 0.034 0.000 0.918 76 D HN 0.232 nan 8.370 nan 0.000 0.503 77 M N -0.687 118.834 119.600 -0.131 0.000 2.358 77 M HA -0.134 4.367 4.480 0.035 0.000 0.264 77 M C 0.869 176.933 176.300 -0.392 0.000 1.064 77 M CA 1.064 56.171 55.300 -0.321 0.000 1.093 77 M CB -0.689 31.608 32.600 -0.505 0.000 1.401 77 M HN 0.184 nan 8.290 nan 0.000 0.440 78 Y N 0.152 120.477 120.300 0.042 0.000 2.468 78 Y HA 0.482 5.053 4.550 0.035 0.000 0.268 78 Y C 1.234 177.160 175.900 0.043 0.000 1.177 78 Y CA -0.096 58.038 58.100 0.058 0.000 1.265 78 Y CB -0.531 37.989 38.460 0.101 0.000 1.103 78 Y HN 0.292 nan 8.280 nan 0.000 0.522 79 A N 1.370 124.261 122.820 0.118 0.000 2.261 79 A HA -0.203 4.138 4.320 0.035 0.000 0.282 79 A C -2.316 175.339 177.584 0.117 0.000 1.403 79 A CA -0.079 52.015 52.037 0.095 0.000 0.753 79 A CB -1.623 17.411 19.000 0.057 0.000 1.125 79 A HN 0.277 nan 8.150 nan 0.000 0.358 80 P HA 0.193 nan 4.420 nan 0.000 0.271 80 P C 0.054 177.420 177.300 0.111 0.000 1.218 80 P CA -0.074 63.086 63.100 0.100 0.000 0.780 80 P CB 0.785 32.509 31.700 0.041 0.000 0.901 81 D N 0.148 120.619 120.400 0.119 0.000 2.355 81 D HA 0.093 4.754 4.640 0.035 0.000 0.206 81 D C 0.167 176.628 176.300 0.268 0.000 1.010 81 D CA 0.730 54.841 54.000 0.185 0.000 0.875 81 D CB 0.889 41.799 40.800 0.183 0.000 0.966 81 D HN 0.096 nan 8.370 nan 0.000 0.512 82 V N 0.976 120.962 119.914 0.120 0.000 2.924 82 V HA 0.219 4.360 4.120 0.035 0.000 0.300 82 V C -1.522 174.474 176.094 -0.164 0.000 1.227 82 V CA -0.675 61.593 62.300 -0.053 0.000 0.954 82 V CB 2.426 34.118 31.823 -0.218 0.000 1.055 82 V HN -0.272 nan 8.190 nan 0.000 0.429 83 V N 6.851 126.614 119.914 -0.252 0.000 2.370 83 V HA 0.543 4.684 4.120 0.035 0.000 0.279 83 V C -0.238 175.710 176.094 -0.243 0.000 1.029 83 V CA -0.457 61.656 62.300 -0.312 0.000 0.870 83 V CB 1.727 33.222 31.823 -0.548 0.000 0.984 83 V HN 0.647 nan 8.190 nan 0.000 0.451 84 V N 6.675 126.457 119.914 -0.219 0.000 2.384 84 V HA 0.427 4.568 4.120 0.035 0.000 0.287 84 V C -0.098 175.931 176.094 -0.107 0.000 1.020 84 V CA -0.550 61.641 62.300 -0.182 0.000 0.850 84 V CB 1.591 33.240 31.823 -0.290 0.000 0.987 84 V HN 0.636 nan 8.190 nan 0.000 0.436 85 L N 4.641 125.855 121.223 -0.016 0.000 2.261 85 L HA 0.677 5.038 4.340 0.035 0.000 0.289 85 L C 0.521 177.499 176.870 0.181 0.000 1.059 85 L CA -0.202 54.656 54.840 0.031 0.000 0.816 85 L CB 1.075 43.157 42.059 0.038 0.000 1.191 85 L HN 0.737 nan 8.230 nan 0.000 0.431 86 A N 2.872 125.799 122.820 0.177 0.000 2.938 86 A HA 0.607 4.947 4.320 0.035 0.000 0.344 86 A C 0.859 178.554 177.584 0.185 0.000 1.142 86 A CA 0.122 52.297 52.037 0.231 0.000 0.841 86 A CB 0.369 19.482 19.000 0.188 0.000 1.083 86 A HN 0.982 nan 8.150 nan 0.000 0.479 87 G N 0.127 109.030 108.800 0.170 0.000 2.132 87 G HA2 -0.224 3.757 3.960 0.035 0.000 0.228 87 G HA3 -0.224 3.757 3.960 0.035 0.000 0.228 87 G C -0.089 174.914 174.900 0.172 0.000 1.000 87 G CA 0.086 45.270 45.100 0.140 0.000 0.693 87 G HN 1.138 nan 8.290 nan 0.000 0.515 88 F N 2.370 122.341 119.950 0.035 0.000 2.487 88 F HA 0.533 5.081 4.527 0.035 0.000 0.364 88 F C 1.384 177.185 175.800 0.002 0.000 1.126 88 F CA -0.978 57.033 58.000 0.019 0.000 1.135 88 F CB 0.330 39.332 39.000 0.003 0.000 1.127 88 F HN 0.091 nan 8.300 nan 0.000 0.559 89 M N 6.816 126.216 119.600 -0.334 0.000 2.866 89 M HA 0.138 4.639 4.480 0.035 0.000 0.231 89 M C 0.028 176.064 176.300 -0.440 0.000 1.302 89 M CA 0.422 55.550 55.300 -0.286 0.000 1.083 89 M CB -1.123 31.364 32.600 -0.188 0.000 1.499 89 M HN 0.499 nan 8.290 nan 0.000 0.451 90 R N 1.150 121.225 120.500 -0.707 0.000 2.538 90 R HA 0.425 4.785 4.340 0.035 0.000 0.292 90 R C -0.880 175.275 176.300 -0.242 0.000 1.008 90 R CA -0.614 55.141 56.100 -0.574 0.000 0.896 90 R CB 1.893 31.676 30.300 -0.862 0.000 1.187 90 R HN 0.059 nan 8.270 nan 0.000 0.440 91 I N 5.881 126.370 120.570 -0.136 0.000 2.618 91 I HA 0.056 4.247 4.170 0.035 0.000 0.284 91 I C 0.502 176.599 176.117 -0.033 0.000 1.146 91 I CA 0.138 61.413 61.300 -0.042 0.000 1.425 91 I CB 0.144 38.118 38.000 -0.043 0.000 1.383 91 I HN 0.530 nan 8.210 nan 0.000 0.562 92 L N 5.783 127.002 121.223 -0.006 0.000 2.334 92 L HA 0.302 4.663 4.340 0.035 0.000 0.277 92 L C 0.888 177.776 176.870 0.029 0.000 1.075 92 L CA -0.544 54.251 54.840 -0.074 0.000 0.804 92 L CB 1.378 43.280 42.059 -0.262 0.000 1.174 92 L HN 0.725 nan 8.230 nan 0.000 0.438 93 S N 1.497 117.240 115.700 0.073 0.000 2.593 93 S HA 0.244 4.735 4.470 0.035 0.000 0.269 93 S C -1.947 172.754 174.600 0.169 0.000 1.334 93 S CA -1.021 57.248 58.200 0.114 0.000 1.015 93 S CB 1.087 64.357 63.200 0.117 0.000 0.912 93 S HN 0.410 nan 8.310 nan 0.000 0.541 94 P HA -0.114 nan 4.420 nan 0.000 0.216 94 P C 1.670 179.053 177.300 0.139 0.000 1.153 94 P CA 2.076 65.250 63.100 0.123 0.000 0.858 94 P CB -0.242 31.507 31.700 0.082 0.000 0.789 95 A N -1.219 121.678 122.820 0.127 0.000 1.883 95 A HA -0.242 4.099 4.320 0.035 0.000 0.217 95 A C 2.139 179.802 177.584 0.132 0.000 1.186 95 A CA 1.657 53.755 52.037 0.102 0.000 0.624 95 A CB -1.856 17.191 19.000 0.077 0.000 0.822 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 F N 0.740 120.726 119.950 0.060 0.000 2.075 96 F HA -0.149 4.398 4.527 0.034 0.000 0.297 96 F C 2.315 178.216 175.800 0.168 0.000 1.113 96 F CA 1.922 59.984 58.000 0.103 0.000 1.218 96 F CB -0.485 38.592 39.000 0.127 0.000 0.984 96 F HN 0.023 nan 8.300 nan 0.000 0.472 97 V N -0.595 119.616 119.914 0.495 0.000 2.332 97 V HA -0.324 3.817 4.120 0.035 0.000 0.248 97 V C 2.676 178.890 176.094 0.199 0.000 1.055 97 V CA 2.049 64.570 62.300 0.368 0.000 1.038 97 V CB -1.201 30.778 31.823 0.260 0.000 0.651 97 V HN 0.522 nan 8.190 nan 0.000 0.450 98 S N -1.083 114.694 115.700 0.129 0.000 2.356 98 S HA -0.287 4.204 4.470 0.035 0.000 0.223 98 S C 2.154 176.736 174.600 -0.029 0.000 1.032 98 S CA 1.695 59.926 58.200 0.052 0.000 1.005 98 S CB -0.563 62.663 63.200 0.044 0.000 0.867 98 S HN 0.768 nan 8.310 nan 0.000 0.449 99 H N -1.061 117.865 119.070 -0.240 0.000 2.457 99 H HA -0.084 4.493 4.556 0.035 0.000 0.297 99 H C 0.150 175.089 175.328 -0.649 0.000 1.092 99 H CA 1.484 57.230 56.048 -0.504 0.000 1.309 99 H CB 0.003 29.321 29.762 -0.740 0.000 1.382 99 H HN 0.552 nan 8.280 nan 0.000 0.535 100 Y N -0.121 120.122 120.300 -0.095 0.000 2.720 100 Y HA 0.412 4.983 4.550 0.036 0.000 0.268 100 Y C 0.719 176.625 175.900 0.009 0.000 1.142 100 Y CA -0.104 57.947 58.100 -0.082 0.000 1.193 100 Y CB -0.082 38.326 38.460 -0.088 0.000 1.176 100 Y HN 0.136 nan 8.280 nan 0.000 0.542 101 A N 0.334 123.205 122.820 0.085 0.000 2.565 101 A HA 0.371 4.711 4.320 0.035 0.000 0.237 101 A C 1.729 179.378 177.584 0.109 0.000 1.053 101 A CA 1.150 53.245 52.037 0.096 0.000 0.755 101 A CB -0.603 18.420 19.000 0.039 0.000 0.980 101 A HN 1.123 nan 8.150 nan 0.000 0.506 102 G N 1.936 110.805 108.800 0.116 0.000 2.220 102 G HA2 -0.348 3.633 3.960 0.035 0.000 0.269 102 G HA3 -0.348 3.633 3.960 0.035 0.000 0.269 102 G C 0.629 175.730 174.900 0.334 0.000 0.977 102 G CA 1.019 46.178 45.100 0.099 0.000 0.634 102 G HN 1.738 nan 8.290 nan 0.000 0.539 103 R N -1.297 119.369 120.500 0.277 0.000 2.668 103 R HA 0.669 5.030 4.340 0.035 0.000 0.435 103 R C -0.257 176.053 176.300 0.018 0.000 1.059 103 R CA -0.596 55.604 56.100 0.167 0.000 1.073 103 R CB 0.348 30.815 30.300 0.278 0.000 1.401 103 R HN 0.477 nan 8.270 nan 0.000 0.590 104 L N 1.525 122.814 121.223 0.110 0.000 2.376 104 L HA 0.559 4.920 4.340 0.035 0.000 0.275 104 L C -1.464 175.415 176.870 0.016 0.000 0.987 104 L CA -0.951 53.923 54.840 0.057 0.000 0.828 104 L CB 1.675 43.852 42.059 0.198 0.000 1.249 104 L HN 0.192 nan 8.230 nan 0.000 0.409 105 L N 4.133 125.289 121.223 -0.111 0.000 2.333 105 L HA 0.677 5.038 4.340 0.035 0.000 0.269 105 L C -0.686 176.127 176.870 -0.094 0.000 1.010 105 L CA -0.785 53.961 54.840 -0.156 0.000 0.818 105 L CB 2.204 44.148 42.059 -0.192 0.000 1.306 105 L HN 0.702 nan 8.230 nan 0.000 0.430 106 N N 1.069 119.624 118.700 -0.242 0.000 2.494 106 N HA 0.544 5.305 4.740 0.035 0.000 0.270 106 N C -1.769 173.495 175.510 -0.410 0.000 1.285 106 N CA -0.565 52.340 53.050 -0.242 0.000 0.812 106 N CB 2.496 40.802 38.487 -0.301 0.000 1.557 106 N HN 0.622 nan 8.380 nan 0.000 0.487 107 I N 2.006 122.364 120.570 -0.353 0.000 2.448 107 I HA 0.322 4.513 4.170 0.035 0.000 0.281 107 I C -1.184 174.864 176.117 -0.116 0.000 1.027 107 I CA -0.682 60.353 61.300 -0.442 0.000 1.111 107 I CB 0.411 37.845 38.000 -0.943 0.000 1.236 107 I HN 0.734 nan 8.210 nan 0.000 0.452 108 H N 9.219 128.249 119.070 -0.066 0.000 2.527 108 H HA 0.425 5.002 4.556 0.034 0.000 0.321 108 H C -2.057 173.234 175.328 -0.063 0.000 1.087 108 H CA -1.970 54.075 56.048 -0.005 0.000 1.337 108 H CB 1.443 31.255 29.762 0.082 0.000 1.440 108 H HN 0.310 nan 8.280 nan 0.000 0.490 109 P HA 0.001 nan 4.420 nan 0.000 0.286 109 P C -1.042 175.977 177.300 -0.469 0.000 1.577 109 P CA 0.266 63.098 63.100 -0.445 0.000 0.805 109 P CB -0.313 31.146 31.700 -0.401 0.000 1.706 110 S N -0.937 114.598 115.700 -0.274 0.000 2.643 110 S HA 0.415 4.906 4.470 0.035 0.000 0.270 110 S C -0.734 173.904 174.600 0.065 0.000 1.166 110 S CA -0.955 57.228 58.200 -0.028 0.000 0.815 110 S CB 0.726 64.057 63.200 0.217 0.000 1.139 110 S HN -0.049 nan 8.310 nan 0.000 0.472 111 L N 2.260 123.554 121.223 0.118 0.000 2.387 111 L HA 0.346 4.707 4.340 0.035 0.000 0.267 111 L C -0.475 176.455 176.870 0.101 0.000 1.197 111 L CA -0.676 54.216 54.840 0.087 0.000 1.070 111 L CB -0.173 41.933 42.059 0.078 0.000 1.349 111 L HN 0.528 nan 8.230 nan 0.000 0.422 112 L N 5.156 126.434 121.223 0.092 0.000 2.529 112 L HA 0.000 4.361 4.340 0.035 0.000 0.287 112 L C -1.131 175.735 176.870 -0.007 0.000 1.241 112 L CA -0.346 54.511 54.840 0.028 0.000 0.857 112 L CB 0.204 42.242 42.059 -0.034 0.000 1.113 112 L HN 0.256 nan 8.230 nan 0.000 0.504 113 P HA -0.040 nan 4.420 nan 0.000 0.237 113 P C -0.425 176.829 177.300 -0.076 0.000 1.178 113 P CA 0.521 63.579 63.100 -0.071 0.000 0.766 113 P CB 0.128 31.781 31.700 -0.078 0.000 0.876 114 K N 0.617 120.987 120.400 -0.050 0.000 2.412 114 K HA 0.019 4.360 4.320 0.035 0.000 0.281 114 K C -0.036 176.570 176.600 0.010 0.000 1.027 114 K CA -0.062 56.142 56.287 -0.138 0.000 0.989 114 K CB -0.652 31.824 32.500 -0.040 0.000 0.935 114 K HN 0.210 nan 8.250 nan 0.000 0.475 115 Y N -1.228 119.101 120.300 0.048 0.000 3.091 115 Y HA -0.202 4.368 4.550 0.034 0.000 0.189 115 Y C -2.082 173.911 175.900 0.154 0.000 1.520 115 Y CA -0.537 57.614 58.100 0.085 0.000 1.121 115 Y CB -1.908 36.605 38.460 0.088 0.000 1.411 115 Y HN 0.499 nan 8.280 nan 0.000 0.459 116 P HA 0.429 nan 4.420 nan 0.000 0.274 116 P C 0.980 178.319 177.300 0.064 0.000 1.231 116 P CA 1.285 64.338 63.100 -0.079 0.000 0.790 116 P CB 1.240 32.866 31.700 -0.123 0.000 0.951 117 G N 0.620 109.456 108.800 0.061 0.000 2.527 117 G HA2 -0.175 3.806 3.960 0.035 0.000 0.227 117 G HA3 -0.175 3.806 3.960 0.035 0.000 0.227 117 G C -0.902 174.115 174.900 0.196 0.000 1.291 117 G CA -0.617 44.568 45.100 0.141 0.000 0.904 117 G HN 0.530 nan 8.290 nan 0.000 0.577 118 L N 0.512 121.737 121.223 0.004 0.000 2.431 118 L HA 0.599 4.960 4.340 0.035 0.000 0.260 118 L C 1.266 178.017 176.870 -0.199 0.000 1.098 118 L CA -0.395 54.317 54.840 -0.212 0.000 0.800 118 L CB 0.662 42.434 42.059 -0.479 0.000 1.210 118 L HN 0.857 nan 8.230 nan 0.000 0.465 119 H N -1.167 117.903 119.070 -0.001 0.000 2.862 119 H HA -0.185 4.392 4.556 0.035 0.000 0.290 119 H C 1.527 176.788 175.328 -0.111 0.000 1.211 119 H CA 0.730 56.761 56.048 -0.028 0.000 1.140 119 H CB -2.047 27.710 29.762 -0.008 0.000 1.341 119 H HN 0.970 nan 8.280 nan 0.000 0.392 120 T N -2.141 112.334 114.554 -0.132 0.000 2.516 120 T HA -0.305 4.066 4.350 0.035 0.000 0.261 120 T C 1.773 176.199 174.700 -0.456 0.000 1.130 120 T CA 1.980 63.902 62.100 -0.296 0.000 1.193 120 T CB -0.409 68.216 68.868 -0.405 0.000 0.864 120 T HN 0.636 nan 8.240 nan 0.000 0.410 121 H N 1.592 120.549 119.070 -0.189 0.000 2.272 121 H HA -0.157 4.419 4.556 0.034 0.000 0.289 121 H C 2.644 177.775 175.328 -0.329 0.000 1.100 121 H CA 2.336 58.204 56.048 -0.299 0.000 1.209 121 H CB -0.659 29.053 29.762 -0.083 0.000 1.348 121 H HN 0.439 nan 8.280 nan 0.000 0.481 122 R N 1.139 121.604 120.500 -0.058 0.000 2.103 122 R HA -0.172 4.189 4.340 0.035 0.000 0.242 122 R C 2.342 178.537 176.300 -0.176 0.000 1.142 122 R CA 1.845 57.892 56.100 -0.088 0.000 0.960 122 R CB -0.012 30.266 30.300 -0.037 0.000 0.858 122 R HN 0.519 nan 8.270 nan 0.000 0.439 123 Q N -0.423 119.214 119.800 -0.271 0.000 2.119 123 Q HA -0.111 4.250 4.340 0.035 0.000 0.201 123 Q C 2.197 177.905 176.000 -0.486 0.000 0.972 123 Q CA 1.403 57.004 55.803 -0.338 0.000 0.847 123 Q CB -0.134 28.352 28.738 -0.421 0.000 0.903 123 Q HN 0.428 nan 8.270 nan 0.000 0.433 124 A N 1.454 123.837 122.820 -0.728 0.000 1.865 124 A HA -0.188 4.153 4.320 0.035 0.000 0.217 124 A C 2.140 179.558 177.584 -0.277 0.000 1.191 124 A CA 1.242 52.940 52.037 -0.566 0.000 0.623 124 A CB -0.863 17.615 19.000 -0.870 0.000 0.826 124 A HN 0.266 nan 8.150 nan 0.000 0.444 125 L N -0.692 120.385 121.223 -0.242 0.000 1.970 125 L HA -0.250 4.111 4.340 0.035 0.000 0.212 125 L C 2.770 179.587 176.870 -0.088 0.000 1.071 125 L CA 1.950 56.713 54.840 -0.129 0.000 0.751 125 L CB -0.852 41.148 42.059 -0.099 0.000 0.889 125 L HN 0.510 nan 8.230 nan 0.000 0.432 126 E N 0.433 120.579 120.200 -0.090 0.000 2.035 126 E HA -0.269 4.101 4.350 0.035 0.000 0.204 126 E C 1.610 178.197 176.600 -0.021 0.000 1.025 126 E CA 1.926 58.297 56.400 -0.048 0.000 0.835 126 E CB -0.452 29.222 29.700 -0.043 0.000 0.764 126 E HN 0.489 nan 8.360 nan 0.000 0.457 127 N N 0.072 118.772 118.700 -0.000 0.000 2.696 127 N HA -0.018 4.743 4.740 0.035 0.000 0.196 127 N C 0.356 175.882 175.510 0.027 0.000 1.220 127 N CA 0.833 53.914 53.050 0.052 0.000 0.940 127 N CB -0.110 38.478 38.487 0.169 0.000 0.999 127 N HN 0.343 nan 8.380 nan 0.000 0.447 128 G N 0.780 109.577 108.800 -0.006 0.000 2.393 128 G HA2 -0.273 3.708 3.960 0.035 0.000 0.299 128 G HA3 -0.273 3.708 3.960 0.035 0.000 0.299 128 G C -0.928 173.968 174.900 -0.006 0.000 0.990 128 G CA -0.065 45.029 45.100 -0.010 0.000 1.118 128 G HN 0.257 nan 8.290 nan 0.000 0.513 129 D N -0.222 120.168 120.400 -0.016 0.000 2.302 129 D HA 0.328 4.989 4.640 0.035 0.000 0.248 129 D C 1.564 177.845 176.300 -0.031 0.000 1.094 129 D CA 0.048 54.047 54.000 -0.003 0.000 0.897 129 D CB 0.915 41.727 40.800 0.020 0.000 1.200 129 D HN 0.678 nan 8.370 nan 0.000 0.429 130 E N 0.365 120.545 120.200 -0.034 0.000 2.479 130 E HA 0.022 4.393 4.350 0.035 0.000 0.193 130 E C -0.173 176.365 176.600 -0.103 0.000 1.049 130 E CA 0.139 56.490 56.400 -0.083 0.000 0.870 130 E CB 0.509 30.168 29.700 -0.069 0.000 0.944 130 E HN 0.399 nan 8.360 nan 0.000 0.492 131 E N -0.124 120.054 120.200 -0.037 0.000 2.321 131 E HA 0.258 4.629 4.350 0.035 0.000 0.281 131 E C -1.826 174.827 176.600 0.088 0.000 0.910 131 E CA -0.659 55.734 56.400 -0.011 0.000 0.770 131 E CB 1.426 31.117 29.700 -0.014 0.000 1.225 131 E HN 0.204 nan 8.360 nan 0.000 0.417 132 H N 1.677 120.722 119.070 -0.043 0.000 2.908 132 H HA 0.915 5.493 4.556 0.037 0.000 0.350 132 H C -0.337 174.981 175.328 -0.017 0.000 1.217 132 H CA 0.300 56.334 56.048 -0.024 0.000 1.168 132 H CB 2.025 31.770 29.762 -0.028 0.000 1.891 132 H HN 0.642 nan 8.280 nan 0.000 0.566 133 G N -0.481 107.944 108.800 -0.625 0.000 2.348 133 G HA2 0.391 4.372 3.960 0.035 0.000 0.296 133 G HA3 0.391 4.372 3.960 0.035 0.000 0.296 133 G C -1.321 173.323 174.900 -0.427 0.000 1.258 133 G CA -0.030 44.822 45.100 -0.413 0.000 0.868 133 G HN 0.701 nan 8.290 nan 0.000 0.488 134 T N -1.036 113.385 114.554 -0.221 0.000 2.906 134 T HA 0.732 5.103 4.350 0.035 0.000 0.295 134 T C -1.087 173.564 174.700 -0.081 0.000 1.075 134 T CA -0.137 61.861 62.100 -0.170 0.000 1.005 134 T CB 1.654 70.420 68.868 -0.171 0.000 1.136 134 T HN 0.991 nan 8.240 nan 0.000 0.498 135 S N 1.709 117.389 115.700 -0.033 0.000 2.672 135 S HA 0.548 5.039 4.470 0.035 0.000 0.291 135 S C -0.861 173.749 174.600 0.017 0.000 1.145 135 S CA -0.642 57.573 58.200 0.026 0.000 1.013 135 S CB 1.537 64.794 63.200 0.095 0.000 1.017 135 S HN 0.663 nan 8.310 nan 0.000 0.487 136 V N 4.674 124.558 119.914 -0.049 0.000 2.465 136 V HA 0.585 4.726 4.120 0.035 0.000 0.279 136 V C -0.090 175.997 176.094 -0.012 0.000 1.045 136 V CA -0.349 61.856 62.300 -0.157 0.000 0.938 136 V CB 0.529 32.235 31.823 -0.194 0.000 0.986 136 V HN 1.072 nan 8.190 nan 0.000 0.467 137 H N 2.198 121.214 119.070 -0.091 0.000 3.008 137 H HA 0.668 5.245 4.556 0.035 0.000 0.354 137 H C -1.406 173.883 175.328 -0.065 0.000 1.252 137 H CA -1.118 54.902 56.048 -0.047 0.000 1.117 137 H CB 0.883 30.661 29.762 0.028 0.000 1.857 137 H HN 0.298 nan 8.280 nan 0.000 0.547 138 F N 1.123 121.189 119.950 0.193 0.000 2.443 138 F HA 0.328 4.877 4.527 0.037 0.000 0.353 138 F C 0.210 176.161 175.800 0.252 0.000 1.101 138 F CA -0.310 57.776 58.000 0.143 0.000 1.226 138 F CB 1.044 40.149 39.000 0.175 0.000 1.140 138 F HN 0.335 nan 8.300 nan 0.000 0.557 139 V N 3.443 123.551 119.914 0.324 0.000 2.498 139 V HA 0.386 4.527 4.120 0.035 0.000 0.279 139 V C 0.172 176.434 176.094 0.281 0.000 1.048 139 V CA -0.157 62.322 62.300 0.298 0.000 0.967 139 V CB 1.159 33.099 31.823 0.194 0.000 0.988 139 V HN 0.859 nan 8.190 nan 0.000 0.473 140 T N 2.168 116.866 114.554 0.240 0.000 2.887 140 T HA 0.268 4.639 4.350 0.035 0.000 0.292 140 T C 0.657 175.441 174.700 0.141 0.000 1.087 140 T CA -0.579 61.623 62.100 0.170 0.000 1.009 140 T CB 1.697 70.646 68.868 0.135 0.000 1.203 140 T HN 0.663 nan 8.240 nan 0.000 0.518 141 D N 1.142 121.609 120.400 0.111 0.000 2.221 141 D HA -0.085 4.575 4.640 0.035 0.000 0.204 141 D C 0.573 176.910 176.300 0.062 0.000 0.982 141 D CA 1.004 55.058 54.000 0.090 0.000 0.857 141 D CB 0.186 41.029 40.800 0.073 0.000 0.934 141 D HN 0.591 nan 8.370 nan 0.000 0.475 142 E N 1.841 122.069 120.200 0.048 0.000 2.159 142 E HA 0.066 4.437 4.350 0.035 0.000 0.272 142 E C 0.230 176.827 176.600 -0.005 0.000 1.138 142 E CA -0.525 55.882 56.400 0.012 0.000 0.915 142 E CB 0.906 30.603 29.700 -0.005 0.000 1.028 142 E HN -0.003 nan 8.360 nan 0.000 0.423 143 L N 5.070 126.287 121.223 -0.010 0.000 2.848 143 L HA -0.199 4.162 4.340 0.035 0.000 0.286 143 L C 0.293 177.098 176.870 -0.108 0.000 1.150 143 L CA 1.037 55.861 54.840 -0.027 0.000 0.958 143 L CB -0.759 41.279 42.059 -0.035 0.000 1.322 143 L HN 0.543 nan 8.230 nan 0.000 0.469 144 D N 2.380 122.715 120.400 -0.108 0.000 2.931 144 D HA -0.245 4.416 4.640 0.035 0.000 0.228 144 D C 1.231 177.260 176.300 -0.453 0.000 1.180 144 D CA 1.147 54.922 54.000 -0.375 0.000 0.784 144 D CB -1.012 39.430 40.800 -0.596 0.000 1.093 144 D HN 0.833 nan 8.370 nan 0.000 0.421 145 G N -0.099 108.547 108.800 -0.256 0.000 2.656 145 G HA2 0.279 4.260 3.960 0.035 0.000 0.211 145 G HA3 0.279 4.260 3.960 0.035 0.000 0.211 145 G C 1.067 175.878 174.900 -0.147 0.000 1.137 145 G CA 0.468 45.462 45.100 -0.176 0.000 0.802 145 G HN 0.520 nan 8.290 nan 0.000 0.527 146 G N 0.741 109.490 108.800 -0.084 0.000 2.855 146 G HA2 0.303 4.284 3.960 0.035 0.000 0.248 146 G HA3 0.303 4.284 3.960 0.035 0.000 0.248 146 G C -2.420 172.531 174.900 0.086 0.000 1.243 146 G CA -0.529 44.624 45.100 0.088 0.000 0.881 146 G HN 0.112 nan 8.290 nan 0.000 0.598 147 P HA 0.138 nan 4.420 nan 0.000 0.261 147 P C -0.002 177.459 177.300 0.268 0.000 1.203 147 P CA -0.292 62.935 63.100 0.212 0.000 0.767 147 P CB 0.710 32.575 31.700 0.275 0.000 0.785 148 V N 5.860 125.865 119.914 0.152 0.000 2.572 148 V HA 0.021 4.162 4.120 0.035 0.000 0.291 148 V C 1.703 177.901 176.094 0.173 0.000 1.039 148 V CA 0.677 63.072 62.300 0.158 0.000 1.055 148 V CB 0.467 32.337 31.823 0.079 0.000 0.969 148 V HN 0.526 nan 8.190 nan 0.000 0.482 149 I N 4.113 124.784 120.570 0.169 0.000 2.810 149 I HA 0.244 4.435 4.170 0.035 0.000 0.262 149 I C 0.047 176.315 176.117 0.251 0.000 1.131 149 I CA 0.825 62.246 61.300 0.202 0.000 1.453 149 I CB 0.416 38.490 38.000 0.123 0.000 1.161 149 I HN 0.416 nan 8.210 nan 0.000 0.444 150 L N 0.315 121.644 121.223 0.177 0.000 2.591 150 L HA 0.413 4.774 4.340 0.035 0.000 0.257 150 L C -1.652 175.270 176.870 0.086 0.000 0.935 150 L CA -0.188 54.762 54.840 0.184 0.000 0.873 150 L CB 1.934 44.117 42.059 0.205 0.000 1.397 150 L HN 0.028 nan 8.230 nan 0.000 0.414 151 Q N 2.445 122.293 119.800 0.079 0.000 2.416 151 Q HA 0.928 5.289 4.340 0.035 0.000 0.279 151 Q C -1.261 174.751 176.000 0.020 0.000 1.101 151 Q CA -0.973 54.847 55.803 0.029 0.000 0.830 151 Q CB 2.531 31.284 28.738 0.025 0.000 1.402 151 Q HN 0.800 nan 8.270 nan 0.000 0.445 152 A N 1.909 124.717 122.820 -0.019 0.000 2.410 152 A HA 0.409 4.750 4.320 0.035 0.000 0.289 152 A C -0.831 176.726 177.584 -0.045 0.000 1.200 152 A CA -0.696 51.327 52.037 -0.023 0.000 0.751 152 A CB 0.579 19.555 19.000 -0.040 0.000 1.161 152 A HN 0.544 nan 8.150 nan 0.000 0.459 153 K N 0.457 120.842 120.400 -0.026 0.000 2.168 153 K HA 0.551 4.892 4.320 0.035 0.000 0.258 153 K C -0.802 175.776 176.600 -0.038 0.000 1.010 153 K CA -0.296 55.971 56.287 -0.033 0.000 0.929 153 K CB 1.637 34.127 32.500 -0.016 0.000 0.998 153 K HN 0.379 nan 8.250 nan 0.000 0.479 154 V N 3.499 123.389 119.914 -0.040 0.000 2.711 154 V HA 0.268 4.409 4.120 0.035 0.000 0.304 154 V C -2.444 173.619 176.094 -0.053 0.000 1.097 154 V CA -2.069 60.210 62.300 -0.035 0.000 0.906 154 V CB 2.284 34.087 31.823 -0.034 0.000 1.015 154 V HN 0.676 nan 8.190 nan 0.000 0.427 155 P HA 0.223 nan 4.420 nan 0.000 0.271 155 P C -1.061 176.046 177.300 -0.321 0.000 1.218 155 P CA 0.062 62.996 63.100 -0.277 0.000 0.780 155 P CB 1.413 32.887 31.700 -0.377 0.000 0.901 156 V N 3.635 123.294 119.914 -0.426 0.000 2.407 156 V HA 0.357 4.498 4.120 0.035 0.000 0.291 156 V C -0.237 175.634 176.094 -0.370 0.000 1.018 156 V CA -0.313 61.824 62.300 -0.271 0.000 0.842 156 V CB 0.645 32.396 31.823 -0.120 0.000 0.996 156 V HN 0.353 nan 8.190 nan 0.000 0.426 157 F N 2.196 122.152 119.950 0.009 0.000 2.492 157 F HA 0.764 5.311 4.527 0.034 0.000 0.327 157 F C 0.790 176.590 175.800 -0.001 0.000 1.079 157 F CA -0.909 57.094 58.000 0.005 0.000 0.967 157 F CB 1.606 40.609 39.000 0.004 0.000 1.169 157 F HN 0.560 nan 8.300 nan 0.000 0.472 158 A N 1.359 124.307 122.820 0.212 0.000 2.546 158 A HA 0.428 4.769 4.320 0.035 0.000 0.243 158 A C 1.125 178.765 177.584 0.094 0.000 1.063 158 A CA 0.932 53.034 52.037 0.108 0.000 0.757 158 A CB -0.855 18.193 19.000 0.080 0.000 0.991 158 A HN 1.615 nan 8.150 nan 0.000 0.503 159 G N 1.989 110.826 108.800 0.060 0.000 2.211 159 G HA2 -0.141 3.840 3.960 0.035 0.000 0.201 159 G HA3 -0.141 3.840 3.960 0.035 0.000 0.201 159 G C -0.255 174.672 174.900 0.045 0.000 0.997 159 G CA 0.108 45.233 45.100 0.042 0.000 0.652 159 G HN 0.759 nan 8.290 nan 0.000 0.500 160 D N 1.753 122.189 120.400 0.061 0.000 2.249 160 D HA 0.540 5.201 4.640 0.035 0.000 0.246 160 D C 0.928 177.237 176.300 0.014 0.000 1.114 160 D CA 0.669 54.698 54.000 0.047 0.000 0.854 160 D CB 1.641 42.484 40.800 0.071 0.000 1.132 160 D HN 0.494 nan 8.370 nan 0.000 0.461 161 S N 0.826 116.527 115.700 0.002 0.000 2.669 161 S HA 0.127 4.618 4.470 0.035 0.000 0.270 161 S C 1.156 175.737 174.600 -0.031 0.000 1.225 161 S CA -0.676 57.515 58.200 -0.015 0.000 0.991 161 S CB 2.016 65.206 63.200 -0.018 0.000 0.987 161 S HN 0.523 nan 8.310 nan 0.000 0.552 162 E N 0.244 120.419 120.200 -0.041 0.000 2.153 162 E HA -0.208 4.162 4.350 0.035 0.000 0.194 162 E C 0.731 177.270 176.600 -0.101 0.000 0.988 162 E CA 1.524 57.887 56.400 -0.061 0.000 0.811 162 E CB -0.145 29.527 29.700 -0.047 0.000 0.746 162 E HN 0.704 nan 8.360 nan 0.000 0.466 163 D N 0.615 120.968 120.400 -0.077 0.000 2.162 163 D HA -0.120 4.541 4.640 0.035 0.000 0.203 163 D C 1.448 177.702 176.300 -0.077 0.000 0.967 163 D CA 0.684 54.631 54.000 -0.088 0.000 0.840 163 D CB -0.203 40.562 40.800 -0.058 0.000 0.972 163 D HN 0.227 nan 8.370 nan 0.000 0.482 164 D N 1.024 121.397 120.400 -0.046 0.000 2.104 164 D HA -0.129 4.532 4.640 0.035 0.000 0.194 164 D C 2.209 178.493 176.300 -0.027 0.000 0.994 164 D CA 0.418 54.404 54.000 -0.024 0.000 0.830 164 D CB -0.159 40.642 40.800 0.002 0.000 0.959 164 D HN 0.247 nan 8.370 nan 0.000 0.452 165 I N 0.695 121.248 120.570 -0.029 0.000 2.286 165 I HA -0.224 3.966 4.170 0.035 0.000 0.245 165 I C 1.957 178.046 176.117 -0.048 0.000 1.104 165 I CA 1.100 62.402 61.300 0.003 0.000 1.397 165 I CB -0.035 37.997 38.000 0.053 0.000 1.072 165 I HN -0.081 nan 8.210 nan 0.000 0.417 166 T N 1.306 115.731 114.554 -0.215 0.000 2.684 166 T HA -0.189 4.182 4.350 0.035 0.000 0.267 166 T C 1.906 176.482 174.700 -0.207 0.000 1.036 166 T CA 1.623 63.456 62.100 -0.445 0.000 1.148 166 T CB -0.422 68.101 68.868 -0.576 0.000 0.863 166 T HN 0.563 nan 8.240 nan 0.000 0.436 167 A N 1.135 123.873 122.820 -0.137 0.000 2.019 167 A HA -0.064 4.277 4.320 0.035 0.000 0.219 167 A C 2.272 179.808 177.584 -0.079 0.000 1.164 167 A CA 1.600 53.582 52.037 -0.091 0.000 0.644 167 A CB -0.513 18.453 19.000 -0.057 0.000 0.805 167 A HN 0.419 nan 8.150 nan 0.000 0.449 168 R N -0.482 119.982 120.500 -0.059 0.000 2.073 168 R HA -0.052 4.309 4.340 0.035 0.000 0.229 168 R C 1.883 178.145 176.300 -0.063 0.000 1.120 168 R CA 1.578 57.655 56.100 -0.038 0.000 0.967 168 R CB -0.288 30.010 30.300 -0.004 0.000 0.862 168 R HN 0.299 nan 8.270 nan 0.000 0.436 169 V N 1.158 121.034 119.914 -0.063 0.000 2.358 169 V HA -0.241 3.900 4.120 0.035 0.000 0.246 169 V C 2.385 178.393 176.094 -0.143 0.000 1.047 169 V CA 1.735 63.983 62.300 -0.086 0.000 1.035 169 V CB -0.560 31.247 31.823 -0.026 0.000 0.658 169 V HN 0.434 nan 8.190 nan 0.000 0.452 170 Q N -0.227 119.467 119.800 -0.177 0.000 2.077 170 Q HA -0.242 4.119 4.340 0.035 0.000 0.206 170 Q C 2.401 178.067 176.000 -0.557 0.000 0.989 170 Q CA 2.390 57.985 55.803 -0.348 0.000 0.853 170 Q CB -0.402 28.154 28.738 -0.304 0.000 0.907 170 Q HN 0.654 nan 8.270 nan 0.000 0.418 171 T N 0.950 115.312 114.554 -0.320 0.000 2.699 171 T HA -0.196 4.175 4.350 0.035 0.000 0.268 171 T C 1.740 176.356 174.700 -0.140 0.000 1.036 171 T CA 1.250 63.233 62.100 -0.196 0.000 1.147 171 T CB -0.119 68.707 68.868 -0.070 0.000 0.862 171 T HN 0.250 nan 8.240 nan 0.000 0.446 172 Q N 0.904 120.628 119.800 -0.127 0.000 2.079 172 Q HA -0.041 4.320 4.340 0.035 0.000 0.200 172 Q C 2.348 178.302 176.000 -0.078 0.000 0.974 172 Q CA 1.220 56.976 55.803 -0.079 0.000 0.840 172 Q CB -0.386 28.306 28.738 -0.076 0.000 0.898 172 Q HN 0.662 nan 8.270 nan 0.000 0.430 173 E N 0.038 120.158 120.200 -0.134 0.000 2.097 173 E HA -0.209 4.162 4.350 0.035 0.000 0.196 173 E C 1.797 178.444 176.600 0.077 0.000 1.000 173 E CA 1.087 57.438 56.400 -0.081 0.000 0.804 173 E CB -0.259 29.371 29.700 -0.116 0.000 0.740 173 E HN 0.630 nan 8.360 nan 0.000 0.454 174 H N -0.713 118.367 119.070 0.016 0.000 2.521 174 H HA 0.006 4.581 4.556 0.032 0.000 0.286 174 H C 1.911 177.244 175.328 0.008 0.000 1.034 174 H CA 0.263 56.326 56.048 0.025 0.000 1.278 174 H CB 0.178 29.950 29.762 0.016 0.000 1.386 174 H HN 0.175 nan 8.280 nan 0.000 0.567 175 A N 1.156 124.038 122.820 0.103 0.000 1.901 175 A HA 0.007 4.348 4.320 0.035 0.000 0.210 175 A C 2.253 179.829 177.584 -0.013 0.000 1.208 175 A CA 0.613 52.670 52.037 0.034 0.000 0.644 175 A CB -0.317 18.693 19.000 0.015 0.000 0.863 175 A HN 0.457 nan 8.150 nan 0.000 0.454 176 I N -4.694 115.864 120.570 -0.021 0.000 2.876 176 I HA 0.012 4.203 4.170 0.035 0.000 0.264 176 I C 2.277 178.369 176.117 -0.042 0.000 1.204 176 I CA 0.971 62.224 61.300 -0.078 0.000 1.485 176 I CB -0.341 37.614 38.000 -0.075 0.000 1.103 176 I HN 0.203 nan 8.210 nan 0.000 0.446 177 Y N 2.839 123.069 120.300 -0.116 0.000 2.133 177 Y HA 0.070 4.639 4.550 0.031 0.000 0.287 177 Y C -0.363 175.446 175.900 -0.152 0.000 1.134 177 Y CA 0.759 58.786 58.100 -0.122 0.000 1.133 177 Y CB -1.901 36.521 38.460 -0.063 0.000 0.987 177 Y HN 0.165 nan 8.280 nan 0.000 0.502 178 P HA -0.182 nan 4.420 nan 0.000 0.218 178 P C 1.901 179.099 177.300 -0.170 0.000 1.148 178 P CA 1.366 64.399 63.100 -0.111 0.000 0.822 178 P CB -0.143 31.513 31.700 -0.073 0.000 0.784 179 L N -0.501 120.583 121.223 -0.232 0.000 1.994 179 L HA -0.131 4.230 4.340 0.035 0.000 0.208 179 L C 2.145 178.570 176.870 -0.742 0.000 1.071 179 L CA 1.931 56.489 54.840 -0.470 0.000 0.745 179 L CB -1.233 40.509 42.059 -0.528 0.000 0.892 179 L HN -0.185 nan 8.230 nan 0.000 0.431 180 V N 0.024 119.590 119.914 -0.580 0.000 2.343 180 V HA -0.317 3.824 4.120 0.035 0.000 0.247 180 V C 2.548 178.601 176.094 -0.068 0.000 1.051 180 V CA 2.181 64.252 62.300 -0.381 0.000 1.036 180 V CB -0.543 31.221 31.823 -0.098 0.000 0.654 180 V HN 0.452 nan 8.190 nan 0.000 0.451 181 I N 1.006 121.521 120.570 -0.091 0.000 2.226 181 I HA -0.237 3.954 4.170 0.035 0.000 0.245 181 I C 2.677 178.841 176.117 0.077 0.000 1.100 181 I CA 1.788 63.073 61.300 -0.025 0.000 1.374 181 I CB -0.525 37.377 38.000 -0.165 0.000 1.057 181 I HN 0.498 nan 8.210 nan 0.000 0.413 182 S N 0.256 115.946 115.700 -0.017 0.000 2.382 182 S HA -0.190 4.301 4.470 0.035 0.000 0.228 182 S C 1.773 176.496 174.600 0.205 0.000 1.027 182 S CA 0.664 58.893 58.200 0.048 0.000 0.991 182 S CB -0.710 62.478 63.200 -0.021 0.000 0.823 182 S HN 0.431 nan 8.310 nan 0.000 0.469 183 W N 1.181 122.523 121.300 0.071 0.000 2.338 183 W HA 0.063 4.729 4.660 0.010 0.000 0.304 183 W C 2.195 178.777 176.519 0.105 0.000 1.212 183 W CA -0.115 57.272 57.345 0.069 0.000 1.264 183 W CB -1.566 27.935 29.460 0.068 0.000 1.142 183 W HN 0.378 nan 8.180 nan 0.000 0.512 184 F N 1.084 121.198 119.950 0.273 0.000 2.113 184 F HA -0.091 4.454 4.527 0.031 0.000 0.297 184 F C 2.381 178.260 175.800 0.132 0.000 1.103 184 F CA 2.425 60.541 58.000 0.192 0.000 1.248 184 F CB -0.762 38.320 39.000 0.137 0.000 0.999 184 F HN -0.166 nan 8.300 nan 0.000 0.475 185 A N -0.507 122.439 122.820 0.209 0.000 2.019 185 A HA -0.178 4.163 4.320 0.035 0.000 0.219 185 A C 1.492 179.080 177.584 0.007 0.000 1.164 185 A CA 1.869 53.961 52.037 0.091 0.000 0.644 185 A CB -0.777 18.290 19.000 0.112 0.000 0.805 185 A HN 0.455 nan 8.150 nan 0.000 0.449 186 D N -0.961 119.461 120.400 0.037 0.000 2.325 186 D HA 0.281 4.942 4.640 0.035 0.000 0.225 186 D C 1.288 177.568 176.300 -0.033 0.000 1.096 186 D CA 0.839 54.849 54.000 0.017 0.000 0.844 186 D CB -0.205 40.634 40.800 0.065 0.000 0.925 186 D HN 0.532 nan 8.370 nan 0.000 0.513 187 G N 1.707 110.439 108.800 -0.113 0.000 2.187 187 G HA2 -0.406 3.575 3.960 0.035 0.000 0.261 187 G HA3 -0.406 3.575 3.960 0.035 0.000 0.261 187 G C 1.198 176.054 174.900 -0.074 0.000 1.000 187 G CA 0.266 45.277 45.100 -0.149 0.000 0.718 187 G HN 0.369 nan 8.290 nan 0.000 0.519 188 R N -1.484 119.006 120.500 -0.018 0.000 2.246 188 R HA 0.328 4.689 4.340 0.035 0.000 0.199 188 R C 0.722 177.052 176.300 0.051 0.000 0.984 188 R CA 0.309 56.406 56.100 -0.005 0.000 1.015 188 R CB 0.291 30.567 30.300 -0.041 0.000 0.930 188 R HN 0.380 nan 8.270 nan 0.000 0.475 189 L N 1.187 122.499 121.223 0.149 0.000 2.333 189 L HA 0.391 4.752 4.340 0.035 0.000 0.280 189 L C -1.062 176.063 176.870 0.425 0.000 1.004 189 L CA -0.162 54.885 54.840 0.346 0.000 0.820 189 L CB 1.307 43.684 42.059 0.530 0.000 1.247 189 L HN -0.168 nan 8.230 nan 0.000 0.416 190 K N 4.782 125.473 120.400 0.484 0.000 2.522 190 K HA 0.581 4.922 4.320 0.035 0.000 0.275 190 K C -1.591 175.184 176.600 0.290 0.000 1.006 190 K CA -0.866 55.647 56.287 0.377 0.000 0.890 190 K CB 2.701 35.300 32.500 0.165 0.000 1.475 190 K HN 0.615 nan 8.250 nan 0.000 0.441 191 M N 2.887 122.470 119.600 -0.028 0.000 2.204 191 M HA 0.338 4.839 4.480 0.035 0.000 0.293 191 M C -1.803 174.559 176.300 0.103 0.000 0.994 191 M CA -0.391 54.795 55.300 -0.190 0.000 0.925 191 M CB 1.209 33.175 32.600 -1.056 0.000 1.577 191 M HN 0.764 nan 8.290 nan 0.000 0.439 192 H N 2.409 121.509 119.070 0.050 0.000 3.046 192 H HA 0.383 4.959 4.556 0.034 0.000 0.361 192 H C -1.053 174.368 175.328 0.155 0.000 1.235 192 H CA -0.640 55.409 56.048 0.001 0.000 1.146 192 H CB 0.851 30.523 29.762 -0.149 0.000 1.859 192 H HN 0.874 nan 8.280 nan 0.000 0.548 193 E N 0.581 120.854 120.200 0.122 0.000 2.476 193 E HA -0.318 4.052 4.350 0.035 0.000 0.251 193 E C -0.381 176.271 176.600 0.086 0.000 1.130 193 E CA 0.747 57.205 56.400 0.097 0.000 0.736 193 E CB -1.350 28.423 29.700 0.121 0.000 1.298 193 E HN 0.834 nan 8.360 nan 0.000 0.400 194 N N -1.248 117.493 118.700 0.069 0.000 2.708 194 N HA -0.271 4.490 4.740 0.035 0.000 0.251 194 N C -0.965 174.573 175.510 0.047 0.000 1.017 194 N CA 1.277 54.358 53.050 0.050 0.000 0.742 194 N CB -0.482 38.032 38.487 0.044 0.000 0.943 194 N HN 0.590 nan 8.380 nan 0.000 0.539 195 A N -0.723 122.137 122.820 0.067 0.000 2.479 195 A HA 0.903 5.244 4.320 0.035 0.000 0.296 195 A C -0.592 177.002 177.584 0.017 0.000 1.121 195 A CA -0.140 51.886 52.037 -0.019 0.000 0.743 195 A CB 1.597 20.503 19.000 -0.157 0.000 1.323 195 A HN 0.645 nan 8.150 nan 0.000 0.415 196 A N 0.077 122.868 122.820 -0.048 0.000 2.292 196 A HA 0.663 5.004 4.320 0.035 0.000 0.319 196 A C -1.498 176.051 177.584 -0.058 0.000 1.206 196 A CA -0.238 51.924 52.037 0.208 0.000 0.835 196 A CB 0.026 19.265 19.000 0.399 0.000 1.164 196 A HN 0.753 nan 8.150 nan 0.000 0.505 197 W N 2.095 123.501 121.300 0.176 0.000 2.538 197 W HA 0.568 5.247 4.660 0.032 0.000 0.322 197 W C -0.781 175.806 176.519 0.113 0.000 1.028 197 W CA -0.570 56.845 57.345 0.118 0.000 1.228 197 W CB 1.718 31.252 29.460 0.123 0.000 1.356 197 W HN 0.488 nan 8.180 nan 0.000 0.452 198 L N 5.268 126.604 121.223 0.190 0.000 2.305 198 L HA 0.479 4.840 4.340 0.035 0.000 0.284 198 L C 0.229 177.083 176.870 -0.026 0.000 1.013 198 L CA -0.203 54.627 54.840 -0.016 0.000 0.819 198 L CB 0.829 42.731 42.059 -0.261 0.000 1.227 198 L HN 0.573 nan 8.230 nan 0.000 0.417 199 D N 4.369 124.741 120.400 -0.047 0.000 2.837 199 D HA -0.204 4.457 4.640 0.035 0.000 0.230 199 D C 1.064 177.398 176.300 0.056 0.000 1.152 199 D CA 1.407 55.388 54.000 -0.032 0.000 0.736 199 D CB -1.152 39.596 40.800 -0.088 0.000 1.084 199 D HN 1.235 nan 8.370 nan 0.000 0.429 200 G N -0.065 108.818 108.800 0.138 0.000 2.179 200 G HA2 -0.364 3.617 3.960 0.035 0.000 0.260 200 G HA3 -0.364 3.617 3.960 0.035 0.000 0.260 200 G C 0.143 175.269 174.900 0.375 0.000 0.977 200 G CA 0.755 45.974 45.100 0.199 0.000 0.641 200 G HN 0.663 nan 8.290 nan 0.000 0.533 201 Q N 0.295 120.283 119.800 0.315 0.000 2.256 201 Q HA 0.580 4.941 4.340 0.035 0.000 0.257 201 Q C 0.486 176.557 176.000 0.118 0.000 0.936 201 Q CA -0.950 55.008 55.803 0.258 0.000 0.903 201 Q CB 0.794 29.601 28.738 0.116 0.000 1.263 201 Q HN 0.381 nan 8.270 nan 0.000 0.440 202 R N 3.984 124.339 120.500 -0.243 0.000 2.489 202 R HA 0.179 4.540 4.340 0.035 0.000 0.287 202 R C -0.800 175.247 176.300 -0.422 0.000 1.053 202 R CA 0.029 55.561 56.100 -0.947 0.000 1.036 202 R CB 0.311 29.940 30.300 -1.119 0.000 0.966 202 R HN 0.643 nan 8.270 nan 0.000 0.432 203 L N 6.856 127.856 121.223 -0.371 0.000 2.325 203 L HA 0.457 4.818 4.340 0.035 0.000 0.279 203 L C -1.562 175.221 176.870 -0.144 0.000 1.054 203 L CA -2.247 52.506 54.840 -0.144 0.000 0.804 203 L CB 1.437 43.491 42.059 -0.009 0.000 1.200 203 L HN 0.613 nan 8.230 nan 0.000 0.436 204 P HA 0.096 nan 4.420 nan 0.000 0.271 204 P C -2.318 174.949 177.300 -0.056 0.000 1.238 204 P CA -1.123 61.927 63.100 -0.083 0.000 0.794 204 P CB 0.034 31.691 31.700 -0.072 0.000 0.959 205 P HA -0.151 nan 4.420 nan 0.000 0.218 205 P C 1.470 178.761 177.300 -0.014 0.000 1.146 205 P CA 1.522 64.601 63.100 -0.035 0.000 0.813 205 P CB 0.081 31.757 31.700 -0.039 0.000 0.778 206 Q N -0.868 118.925 119.800 -0.011 0.000 2.360 206 Q HA 0.292 4.653 4.340 0.035 0.000 0.202 206 Q C 0.619 176.640 176.000 0.035 0.000 0.915 206 Q CA 0.372 56.178 55.803 0.006 0.000 0.943 206 Q CB -0.208 28.526 28.738 -0.007 0.000 1.064 206 Q HN 0.117 nan 8.270 nan 0.000 0.511 207 G N -0.268 108.561 108.800 0.048 0.000 2.756 207 G HA2 -0.331 3.650 3.960 0.035 0.000 0.678 207 G HA3 -0.331 3.650 3.960 0.035 0.000 0.678 207 G C -1.009 173.966 174.900 0.124 0.000 1.349 207 G CA -0.470 44.697 45.100 0.112 0.000 0.847 207 G HN 0.252 nan 8.290 nan 0.000 0.548 208 Y N 0.678 121.033 120.300 0.091 0.000 2.996 208 Y HA 0.288 4.863 4.550 0.042 0.000 0.347 208 Y C 0.839 176.778 175.900 0.065 0.000 1.276 208 Y CA 1.653 59.798 58.100 0.075 0.000 1.601 208 Y CB -0.173 38.377 38.460 0.150 0.000 1.193 208 Y HN 1.503 nan 8.280 nan 0.000 0.582 209 A N 0.000 122.425 122.820 -0.658 0.000 2.254 209 A HA 0.000 4.341 4.320 0.035 0.000 0.244 209 A CA 0.000 51.730 52.037 -0.512 0.000 0.836 209 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486