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 3ngj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKATLAKYI DHTLLKADAT EEQIRKLCSE AAEYKFASVC VNPTWVPLCA DATA SEQUENCE ELLKGTGVKV CTVIGFPLGA TPSEVKAYET KVAVEQGAEE VDMVINIGMV DATA SEQUENCE KAKKYDDVEK DVKAVVDASG KALTKVIIEC CYLTNEEKVE VCKRCVAAGA DATA SEQUENCE EYVKTSTGFG THGATPEDVK LMKDTVGDKA LVKAAGGIRT FDDAMKMINN DATA SEQUENCE GASRIGASAG IAILNGIH 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 D N 2.675 123.123 120.400 0.079 0.000 0.000 2 D HA 0.476 5.126 4.640 0.017 0.000 0.000 2 D C 0.218 176.564 176.300 0.077 0.000 0.000 2 D CA -0.585 53.447 54.000 0.054 0.000 0.000 2 D CB 0.993 41.816 40.800 0.037 0.000 0.000 2 D HN 0.698 nan 8.370 nan 0.000 0.000 3 K N -0.598 119.833 120.400 0.052 0.000 2.025 3 K HA -0.049 4.281 4.320 0.017 0.000 0.207 3 K C 1.977 178.630 176.600 0.089 0.000 1.049 3 K CA 1.444 57.773 56.287 0.069 0.000 0.933 3 K CB -0.455 32.070 32.500 0.042 0.000 0.714 3 K HN 0.466 nan 8.250 nan 0.000 0.438 4 A N 0.171 123.029 122.820 0.063 0.000 1.933 4 A HA -0.134 4.196 4.320 0.017 0.000 0.218 4 A C 2.127 179.770 177.584 0.099 0.000 1.175 4 A CA 2.121 54.192 52.037 0.057 0.000 0.628 4 A CB -0.889 18.129 19.000 0.029 0.000 0.814 4 A HN 0.391 nan 8.150 nan 0.000 0.444 5 T N -0.056 114.570 114.554 0.120 0.000 2.777 5 T HA -0.091 4.269 4.350 0.017 0.000 0.266 5 T C 1.814 176.689 174.700 0.293 0.000 1.040 5 T CA 1.402 63.605 62.100 0.171 0.000 1.141 5 T CB -0.309 68.659 68.868 0.166 0.000 0.868 5 T HN 0.275 nan 8.240 nan 0.000 0.444 6 L N 1.559 122.942 121.223 0.266 0.000 2.093 6 L HA 0.169 4.519 4.340 0.017 0.000 0.208 6 L C 2.607 179.685 176.870 0.348 0.000 1.085 6 L CA 1.563 56.586 54.840 0.304 0.000 0.755 6 L CB -1.048 41.141 42.059 0.216 0.000 0.904 6 L HN 0.226 nan 8.230 nan 0.000 0.435 7 A N -0.985 122.007 122.820 0.287 0.000 1.978 7 A HA -0.188 4.142 4.320 0.017 0.000 0.220 7 A C 2.084 179.877 177.584 0.349 0.000 1.170 7 A CA 1.516 53.766 52.037 0.354 0.000 0.636 7 A CB -0.470 18.629 19.000 0.165 0.000 0.810 7 A HN 0.340 nan 8.150 nan 0.000 0.448 8 K N -1.196 119.345 120.400 0.236 0.000 2.487 8 K HA 0.050 4.380 4.320 0.017 0.000 0.192 8 K C 0.812 177.455 176.600 0.072 0.000 1.027 8 K CA 0.430 56.799 56.287 0.136 0.000 1.054 8 K CB -0.323 32.206 32.500 0.048 0.000 0.824 8 K HN 0.718 nan 8.250 nan 0.000 0.510 9 Y N 0.146 120.510 120.300 0.107 0.000 2.519 9 Y HA 0.107 4.663 4.550 0.011 0.000 0.287 9 Y C 0.948 176.878 175.900 0.050 0.000 1.128 9 Y CA 0.226 58.372 58.100 0.077 0.000 1.282 9 Y CB 0.233 38.731 38.460 0.064 0.000 1.027 9 Y HN -0.125 nan 8.280 nan 0.000 0.551 10 I N 0.909 121.601 120.570 0.203 0.000 2.336 10 I HA 0.111 4.291 4.170 0.017 0.000 0.292 10 I C -0.823 175.283 176.117 -0.018 0.000 0.991 10 I CA -0.580 60.741 61.300 0.036 0.000 1.227 10 I CB 0.941 38.868 38.000 -0.122 0.000 1.366 10 I HN -0.121 nan 8.210 nan 0.000 0.466 11 D N 4.825 125.193 120.400 -0.054 0.000 2.380 11 D HA 0.123 4.774 4.640 0.017 0.000 0.230 11 D C -0.230 176.019 176.300 -0.086 0.000 1.154 11 D CA -0.182 53.787 54.000 -0.051 0.000 0.859 11 D CB 0.517 41.279 40.800 -0.064 0.000 1.045 11 D HN 0.321 nan 8.370 nan 0.000 0.495 12 H N 1.497 120.431 119.070 -0.227 0.000 2.864 12 H HA 0.274 4.840 4.556 0.016 0.000 0.281 12 H C -0.613 174.632 175.328 -0.139 0.000 1.093 12 H CA 0.073 55.948 56.048 -0.289 0.000 1.453 12 H CB 0.134 29.746 29.762 -0.251 0.000 1.462 12 H HN 0.033 nan 8.280 nan 0.000 0.480 13 T N 6.369 120.772 114.554 -0.253 0.000 2.823 13 T HA 0.421 4.781 4.350 0.017 0.000 0.279 13 T C -0.937 173.637 174.700 -0.211 0.000 0.998 13 T CA -0.738 61.251 62.100 -0.185 0.000 0.994 13 T CB 1.059 69.866 68.868 -0.101 0.000 0.960 13 T HN 0.424 nan 8.240 nan 0.000 0.448 14 L N 4.278 125.408 121.223 -0.155 0.000 2.491 14 L HA 0.527 4.877 4.340 0.017 0.000 0.267 14 L C -0.830 176.032 176.870 -0.013 0.000 0.971 14 L CA -0.173 54.605 54.840 -0.103 0.000 0.857 14 L CB 1.008 42.972 42.059 -0.158 0.000 1.226 14 L HN 0.707 nan 8.230 nan 0.000 0.408 15 L N 4.159 125.434 121.223 0.086 0.000 3.135 15 L HA 0.344 4.694 4.340 0.017 0.000 0.279 15 L C 0.321 177.399 176.870 0.346 0.000 1.200 15 L CA -0.470 54.490 54.840 0.200 0.000 1.016 15 L CB 0.099 42.307 42.059 0.249 0.000 1.391 15 L HN 0.440 nan 8.230 nan 0.000 0.588 16 K N 1.136 121.684 120.400 0.247 0.000 2.436 16 K HA 0.159 4.489 4.320 0.017 0.000 0.275 16 K C 1.217 177.957 176.600 0.233 0.000 0.999 16 K CA 0.404 56.842 56.287 0.252 0.000 0.980 16 K CB 1.278 33.851 32.500 0.122 0.000 0.919 16 K HN 0.047 nan 8.250 nan 0.000 0.484 17 A N 2.556 125.518 122.820 0.236 0.000 2.024 17 A HA -0.178 4.152 4.320 0.017 0.000 0.220 17 A C 0.997 178.674 177.584 0.156 0.000 1.164 17 A CA 1.966 54.110 52.037 0.178 0.000 0.643 17 A CB -0.274 18.815 19.000 0.149 0.000 0.806 17 A HN 0.777 nan 8.150 nan 0.000 0.451 18 D N -0.625 119.859 120.400 0.140 0.000 2.463 18 D HA 0.428 5.079 4.640 0.017 0.000 0.224 18 D C 0.420 176.794 176.300 0.124 0.000 1.174 18 D CA 0.282 54.354 54.000 0.120 0.000 0.829 18 D CB -0.687 40.164 40.800 0.086 0.000 0.993 18 D HN 0.335 nan 8.370 nan 0.000 0.497 19 A N 0.917 123.827 122.820 0.149 0.000 2.498 19 A HA 0.453 4.783 4.320 0.017 0.000 0.239 19 A C 0.861 178.521 177.584 0.128 0.000 1.068 19 A CA 0.124 52.216 52.037 0.092 0.000 0.766 19 A CB -0.007 19.031 19.000 0.064 0.000 1.003 19 A HN 0.378 nan 8.150 nan 0.000 0.497 20 T N -0.831 113.717 114.554 -0.010 0.000 2.952 20 T HA 0.404 4.764 4.350 0.017 0.000 0.286 20 T C 0.897 175.442 174.700 -0.258 0.000 1.024 20 T CA 0.022 62.124 62.100 0.005 0.000 1.029 20 T CB 1.417 70.288 68.868 0.006 0.000 1.094 20 T HN 0.738 nan 8.240 nan 0.000 0.515 21 E N 0.425 120.543 120.200 -0.137 0.000 2.097 21 E HA -0.265 4.095 4.350 0.017 0.000 0.196 21 E C 1.555 178.003 176.600 -0.252 0.000 1.000 21 E CA 1.774 57.996 56.400 -0.296 0.000 0.804 21 E CB -0.067 29.690 29.700 0.094 0.000 0.740 21 E HN 0.778 nan 8.360 nan 0.000 0.454 22 E N 0.537 120.663 120.200 -0.124 0.000 2.077 22 E HA -0.207 4.153 4.350 0.017 0.000 0.193 22 E C 2.150 178.674 176.600 -0.126 0.000 0.989 22 E CA 1.507 57.851 56.400 -0.092 0.000 0.800 22 E CB -0.128 29.546 29.700 -0.044 0.000 0.746 22 E HN 0.363 nan 8.360 nan 0.000 0.452 23 Q N -0.281 119.423 119.800 -0.159 0.000 2.119 23 Q HA -0.100 4.251 4.340 0.017 0.000 0.201 23 Q C 2.004 177.864 176.000 -0.232 0.000 0.972 23 Q CA 0.835 56.541 55.803 -0.162 0.000 0.847 23 Q CB -0.012 28.639 28.738 -0.146 0.000 0.903 23 Q HN 0.267 nan 8.270 nan 0.000 0.433 24 I N 0.601 120.931 120.570 -0.400 0.000 2.315 24 I HA -0.216 3.964 4.170 0.017 0.000 0.248 24 I C 2.141 178.105 176.117 -0.255 0.000 1.117 24 I CA 1.387 62.409 61.300 -0.463 0.000 1.404 24 I CB -0.747 36.681 38.000 -0.953 0.000 1.071 24 I HN 0.220 nan 8.210 nan 0.000 0.419 25 R N 1.115 121.491 120.500 -0.207 0.000 2.096 25 R HA -0.176 4.175 4.340 0.017 0.000 0.235 25 R C 2.552 178.824 176.300 -0.046 0.000 1.127 25 R CA 2.068 58.111 56.100 -0.095 0.000 0.968 25 R CB -0.445 29.814 30.300 -0.068 0.000 0.861 25 R HN 0.404 nan 8.270 nan 0.000 0.440 26 K N 1.043 121.413 120.400 -0.049 0.000 2.057 26 K HA -0.084 4.246 4.320 0.017 0.000 0.206 26 K C 1.919 178.549 176.600 0.049 0.000 1.050 26 K CA 1.399 57.688 56.287 0.004 0.000 0.935 26 K CB -0.918 31.580 32.500 -0.004 0.000 0.715 26 K HN 0.105 nan 8.250 nan 0.000 0.439 27 L N 0.567 121.786 121.223 -0.006 0.000 2.012 27 L HA -0.177 4.173 4.340 0.017 0.000 0.210 27 L C 2.602 179.562 176.870 0.150 0.000 1.073 27 L CA 2.130 56.984 54.840 0.023 0.000 0.748 27 L CB -0.502 41.470 42.059 -0.145 0.000 0.891 27 L HN 0.535 nan 8.230 nan 0.000 0.431 28 C N -1.739 117.600 119.300 0.064 0.000 2.429 28 C HA -0.141 4.329 4.460 0.017 0.000 0.277 28 C C 3.202 178.253 174.990 0.101 0.000 1.262 28 C CA 1.119 60.188 59.018 0.085 0.000 1.733 28 C CB -0.986 26.773 27.740 0.033 0.000 2.010 28 C HN 0.741 nan 8.230 nan 0.000 0.483 29 S N 0.457 116.204 115.700 0.078 0.000 2.359 29 S HA -0.220 4.260 4.470 0.017 0.000 0.224 29 S C 1.775 176.438 174.600 0.105 0.000 1.035 29 S CA 1.913 60.154 58.200 0.067 0.000 1.018 29 S CB -0.328 62.901 63.200 0.049 0.000 0.876 29 S HN 0.705 nan 8.310 nan 0.000 0.448 30 E N 0.565 120.880 120.200 0.192 0.000 2.077 30 E HA -0.092 4.268 4.350 0.017 0.000 0.193 30 E C 2.428 179.182 176.600 0.256 0.000 0.989 30 E CA 1.076 57.652 56.400 0.294 0.000 0.800 30 E CB -0.336 29.605 29.700 0.401 0.000 0.746 30 E HN 0.644 nan 8.360 nan 0.000 0.452 31 A N 1.383 124.389 122.820 0.311 0.000 1.902 31 A HA -0.092 4.238 4.320 0.017 0.000 0.217 31 A C 2.371 179.996 177.584 0.069 0.000 1.181 31 A CA 1.621 53.839 52.037 0.301 0.000 0.623 31 A CB -0.574 18.663 19.000 0.395 0.000 0.818 31 A HN 0.293 nan 8.150 nan 0.000 0.443 32 A N -0.359 122.495 122.820 0.057 0.000 1.930 32 A HA -0.115 4.215 4.320 0.017 0.000 0.217 32 A C 1.985 179.519 177.584 -0.083 0.000 1.175 32 A CA 2.103 54.137 52.037 -0.006 0.000 0.627 32 A CB -0.408 18.595 19.000 0.005 0.000 0.815 32 A HN 0.531 nan 8.150 nan 0.000 0.443 33 E N -0.779 119.354 120.200 -0.112 0.000 2.046 33 E HA -0.139 4.222 4.350 0.017 0.000 0.190 33 E C 1.385 177.722 176.600 -0.439 0.000 0.982 33 E CA 1.475 57.717 56.400 -0.264 0.000 0.800 33 E CB -0.458 29.063 29.700 -0.297 0.000 0.756 33 E HN 0.696 nan 8.360 nan 0.000 0.449 34 Y N 0.617 120.681 120.300 -0.395 0.000 2.511 34 Y HA 0.253 4.814 4.550 0.018 0.000 0.279 34 Y C 0.141 175.679 175.900 -0.603 0.000 1.157 34 Y CA 0.512 58.242 58.100 -0.616 0.000 1.300 34 Y CB 0.184 37.982 38.460 -1.103 0.000 1.052 34 Y HN -0.111 nan 8.280 nan 0.000 0.529 35 K N -0.028 120.191 120.400 -0.302 0.000 3.162 35 K HA -0.199 4.131 4.320 0.017 0.000 0.268 35 K C -0.833 175.720 176.600 -0.078 0.000 1.062 35 K CA -0.041 56.160 56.287 -0.144 0.000 0.769 35 K CB -2.064 30.380 32.500 -0.093 0.000 1.274 35 K HN 0.121 nan 8.250 nan 0.000 0.478 36 F N 0.315 120.297 119.950 0.053 0.000 2.485 36 F HA 0.113 4.652 4.527 0.019 0.000 0.327 36 F C 2.094 177.917 175.800 0.038 0.000 1.203 36 F CA 0.265 58.289 58.000 0.039 0.000 1.295 36 F CB 0.130 39.138 39.000 0.013 0.000 1.191 36 F HN 0.214 nan 8.300 nan 0.000 0.588 37 A N 0.837 123.809 122.820 0.253 0.000 1.902 37 A HA 0.035 4.366 4.320 0.017 0.000 0.217 37 A C 0.654 178.300 177.584 0.103 0.000 1.181 37 A CA 1.811 53.922 52.037 0.123 0.000 0.623 37 A CB -0.447 18.595 19.000 0.071 0.000 0.818 37 A HN 0.567 nan 8.150 nan 0.000 0.443 38 S N -2.944 112.830 115.700 0.123 0.000 2.625 38 S HA 0.517 4.997 4.470 0.017 0.000 0.271 38 S C -0.715 173.957 174.600 0.120 0.000 1.161 38 S CA -0.154 58.097 58.200 0.085 0.000 0.820 38 S CB 1.627 64.839 63.200 0.019 0.000 1.137 38 S HN 1.010 nan 8.310 nan 0.000 0.470 39 V N -1.707 118.258 119.914 0.086 0.000 2.612 39 V HA 0.810 4.940 4.120 0.017 0.000 0.301 39 V C -0.598 175.492 176.094 -0.006 0.000 1.046 39 V CA -0.582 61.752 62.300 0.056 0.000 0.946 39 V CB 0.842 32.695 31.823 0.050 0.000 1.003 39 V HN 0.962 nan 8.190 nan 0.000 0.459 40 C N 4.915 124.187 119.300 -0.048 0.000 2.301 40 C HA 0.849 5.319 4.460 0.017 0.000 0.323 40 C C 0.140 175.078 174.990 -0.086 0.000 1.265 40 C CA -0.161 58.810 59.018 -0.078 0.000 1.503 40 C CB 0.140 27.819 27.740 -0.103 0.000 2.195 40 C HN 1.101 nan 8.230 nan 0.000 0.477 41 V N 2.333 122.211 119.914 -0.061 0.000 3.160 41 V HA 0.682 4.813 4.120 0.017 0.000 0.310 41 V C -0.572 175.519 176.094 -0.005 0.000 1.181 41 V CA -0.765 61.532 62.300 -0.006 0.000 1.047 41 V CB 1.579 33.443 31.823 0.070 0.000 1.068 41 V HN 0.703 nan 8.190 nan 0.000 0.441 42 N N 1.726 120.475 118.700 0.082 0.000 2.444 42 N HA 0.323 5.073 4.740 0.017 0.000 0.255 42 N C -1.929 173.601 175.510 0.033 0.000 1.255 42 N CA -1.287 51.781 53.050 0.030 0.000 0.933 42 N CB 1.241 39.776 38.487 0.079 0.000 1.143 42 N HN 0.506 nan 8.380 nan 0.000 0.453 43 P HA -0.112 nan 4.420 nan 0.000 0.219 43 P C 1.329 178.584 177.300 -0.076 0.000 1.146 43 P CA 1.307 64.381 63.100 -0.043 0.000 0.808 43 P CB 0.147 31.815 31.700 -0.052 0.000 0.779 44 T N -2.608 111.851 114.554 -0.158 0.000 2.881 44 T HA -0.147 4.213 4.350 0.017 0.000 0.270 44 T C 0.931 175.404 174.700 -0.379 0.000 1.068 44 T CA 1.131 63.031 62.100 -0.332 0.000 1.131 44 T CB -0.655 67.902 68.868 -0.518 0.000 0.871 44 T HN 0.207 nan 8.240 nan 0.000 0.479 45 W N 0.147 121.434 121.300 -0.022 0.000 3.278 45 W HA 0.308 4.977 4.660 0.015 0.000 0.308 45 W C 1.902 178.408 176.519 -0.022 0.000 1.253 45 W CA -0.688 56.646 57.345 -0.019 0.000 1.759 45 W CB 0.022 29.470 29.460 -0.020 0.000 1.093 45 W HN -0.007 nan 8.180 nan 0.000 0.648 46 V N 2.105 122.098 119.914 0.133 0.000 2.255 46 V HA -0.260 3.870 4.120 0.017 0.000 0.247 46 V C -0.282 175.854 176.094 0.071 0.000 1.051 46 V CA 1.981 64.327 62.300 0.077 0.000 1.018 46 V CB -1.754 30.081 31.823 0.019 0.000 0.641 46 V HN -0.037 nan 8.190 nan 0.000 0.445 47 P HA -0.154 nan 4.420 nan 0.000 0.215 47 P C 1.913 179.259 177.300 0.078 0.000 1.157 47 P CA 1.272 64.400 63.100 0.047 0.000 0.868 47 P CB -0.105 31.609 31.700 0.025 0.000 0.788 48 L N -0.427 120.877 121.223 0.135 0.000 2.017 48 L HA -0.162 4.188 4.340 0.017 0.000 0.208 48 L C 2.195 179.128 176.870 0.104 0.000 1.073 48 L CA 1.980 56.909 54.840 0.148 0.000 0.745 48 L CB -1.348 40.867 42.059 0.260 0.000 0.894 48 L HN -0.019 nan 8.230 nan 0.000 0.432 49 C N -0.404 118.963 119.300 0.112 0.000 2.425 49 C HA -0.080 4.390 4.460 0.017 0.000 0.277 49 C C 3.000 178.022 174.990 0.053 0.000 1.280 49 C CA 0.549 59.609 59.018 0.069 0.000 1.744 49 C CB -1.694 26.086 27.740 0.067 0.000 1.989 49 C HN 0.723 nan 8.230 nan 0.000 0.491 50 A N 0.423 123.274 122.820 0.051 0.000 1.902 50 A HA -0.246 4.085 4.320 0.017 0.000 0.217 50 A C 2.170 179.773 177.584 0.032 0.000 1.181 50 A CA 1.983 54.041 52.037 0.035 0.000 0.623 50 A CB -0.678 18.339 19.000 0.028 0.000 0.818 50 A HN 0.728 nan 8.150 nan 0.000 0.443 51 E N -0.115 120.107 120.200 0.037 0.000 2.051 51 E HA -0.155 4.205 4.350 0.017 0.000 0.192 51 E C 1.930 178.547 176.600 0.029 0.000 0.991 51 E CA 1.161 57.580 56.400 0.032 0.000 0.799 51 E CB -0.220 29.502 29.700 0.037 0.000 0.748 51 E HN 0.615 nan 8.360 nan 0.000 0.449 52 L N 0.460 121.703 121.223 0.034 0.000 2.141 52 L HA -0.109 4.241 4.340 0.017 0.000 0.209 52 L C 2.203 179.088 176.870 0.026 0.000 1.094 52 L CA 0.638 55.495 54.840 0.028 0.000 0.763 52 L CB -0.074 42.001 42.059 0.027 0.000 0.908 52 L HN 0.235 nan 8.230 nan 0.000 0.437 53 L N -0.049 121.192 121.223 0.030 0.000 2.607 53 L HA 0.083 4.433 4.340 0.017 0.000 0.228 53 L C 1.240 178.124 176.870 0.022 0.000 1.123 53 L CA -0.412 54.446 54.840 0.029 0.000 0.890 53 L CB -0.580 41.502 42.059 0.039 0.000 1.103 53 L HN 0.045 nan 8.230 nan 0.000 0.468 54 K N 1.100 121.512 120.400 0.019 0.000 2.473 54 K HA 0.271 4.601 4.320 0.017 0.000 0.277 54 K C 1.324 177.930 176.600 0.010 0.000 1.052 54 K CA 0.624 56.920 56.287 0.014 0.000 1.114 54 K CB -0.973 31.534 32.500 0.013 0.000 0.869 54 K HN 0.515 nan 8.250 nan 0.000 0.481 55 G N 1.472 110.277 108.800 0.009 0.000 2.162 55 G HA2 -0.300 3.670 3.960 0.017 0.000 0.260 55 G HA3 -0.300 3.670 3.960 0.017 0.000 0.260 55 G C 1.137 176.039 174.900 0.003 0.000 0.976 55 G CA 1.703 46.806 45.100 0.005 0.000 0.655 55 G HN 1.970 nan 8.290 nan 0.000 0.533 56 T N -3.101 111.457 114.554 0.007 0.000 3.057 56 T HA 0.429 4.790 4.350 0.017 0.000 0.254 56 T C 2.475 177.179 174.700 0.006 0.000 1.094 56 T CA 1.674 63.777 62.100 0.004 0.000 1.088 56 T CB 0.317 69.192 68.868 0.011 0.000 0.934 56 T HN 2.151 nan 8.240 nan 0.000 0.497 57 G N 0.805 109.612 108.800 0.012 0.000 2.179 57 G HA2 -0.227 3.743 3.960 0.017 0.000 0.260 57 G HA3 -0.227 3.743 3.960 0.017 0.000 0.260 57 G C 0.048 174.965 174.900 0.027 0.000 0.977 57 G CA 0.035 45.144 45.100 0.015 0.000 0.641 57 G HN 0.753 nan 8.290 nan 0.000 0.533 58 V N 2.285 122.221 119.914 0.036 0.000 2.432 58 V HA 0.466 4.596 4.120 0.017 0.000 0.275 58 V C 0.586 176.708 176.094 0.047 0.000 1.043 58 V CA -0.932 61.402 62.300 0.058 0.000 0.925 58 V CB 1.625 33.497 31.823 0.081 0.000 0.985 58 V HN 0.207 nan 8.190 nan 0.000 0.466 59 K N 2.911 123.338 120.400 0.044 0.000 2.154 59 K HA 0.463 4.793 4.320 0.017 0.000 0.264 59 K C -0.578 176.038 176.600 0.028 0.000 1.008 59 K CA -0.468 55.836 56.287 0.028 0.000 0.937 59 K CB 1.913 34.422 32.500 0.016 0.000 1.002 59 K HN 0.413 nan 8.250 nan 0.000 0.469 60 V N 2.210 122.135 119.914 0.018 0.000 2.385 60 V HA 0.093 4.223 4.120 0.017 0.000 0.269 60 V C 0.263 176.354 176.094 -0.005 0.000 1.043 60 V CA -0.820 61.489 62.300 0.014 0.000 0.906 60 V CB 1.001 32.836 31.823 0.019 0.000 0.995 60 V HN 0.803 nan 8.190 nan 0.000 0.467 61 C N 5.011 124.301 119.300 -0.017 0.000 2.411 61 C HA 0.864 5.334 4.460 0.017 0.000 0.330 61 C C 0.353 175.310 174.990 -0.055 0.000 1.224 61 C CA 0.092 59.084 59.018 -0.044 0.000 1.770 61 C CB 1.319 29.020 27.740 -0.064 0.000 2.297 61 C HN 0.998 nan 8.230 nan 0.000 0.507 62 T N 2.471 116.984 114.554 -0.068 0.000 2.838 62 T HA 0.717 5.077 4.350 0.017 0.000 0.292 62 T C -0.921 173.702 174.700 -0.129 0.000 1.113 62 T CA -0.243 61.802 62.100 -0.091 0.000 1.008 62 T CB 1.590 70.424 68.868 -0.055 0.000 1.259 62 T HN 1.453 nan 8.240 nan 0.000 0.520 63 V N 0.908 120.710 119.914 -0.187 0.000 2.715 63 V HA 0.802 4.932 4.120 0.017 0.000 0.310 63 V C -1.105 174.950 176.094 -0.065 0.000 1.054 63 V CA -0.852 61.314 62.300 -0.222 0.000 0.928 63 V CB 1.572 32.965 31.823 -0.717 0.000 1.007 63 V HN 0.699 nan 8.190 nan 0.000 0.437 64 I N 3.247 123.839 120.570 0.036 0.000 2.498 64 I HA 0.658 4.838 4.170 0.017 0.000 0.290 64 I C 0.997 177.180 176.117 0.110 0.000 1.032 64 I CA 0.369 61.704 61.300 0.059 0.000 1.073 64 I CB 0.847 38.868 38.000 0.036 0.000 1.251 64 I HN 1.153 nan 8.210 nan 0.000 0.426 65 G N 5.170 114.023 108.800 0.089 0.000 2.305 65 G HA2 -0.302 3.668 3.960 0.017 0.000 0.287 65 G HA3 -0.302 3.668 3.960 0.017 0.000 0.287 65 G C -0.324 174.627 174.900 0.085 0.000 1.036 65 G CA 0.293 45.435 45.100 0.071 0.000 0.887 65 G HN 0.548 nan 8.290 nan 0.000 0.505 66 F N 0.762 120.671 119.950 -0.067 0.000 2.469 66 F HA 0.697 5.231 4.527 0.011 0.000 0.332 66 F C -1.177 174.510 175.800 -0.189 0.000 1.103 66 F CA -2.220 55.713 58.000 -0.111 0.000 0.979 66 F CB 1.995 40.932 39.000 -0.105 0.000 1.137 66 F HN -0.060 nan 8.300 nan 0.000 0.463 67 P HA 0.162 nan 4.420 nan 0.000 0.267 67 P C 0.815 177.816 177.300 -0.497 0.000 1.289 67 P CA 0.442 62.767 63.100 -1.292 0.000 0.866 67 P CB 0.490 31.285 31.700 -1.509 0.000 1.309 68 L N -1.192 119.867 121.223 -0.273 0.000 2.416 68 L HA 0.253 4.603 4.340 0.017 0.000 0.216 68 L C 1.695 178.518 176.870 -0.079 0.000 1.098 68 L CA 0.798 55.554 54.840 -0.140 0.000 0.840 68 L CB -1.012 40.981 42.059 -0.109 0.000 0.981 68 L HN 0.076 nan 8.230 nan 0.000 0.462 69 G N 0.793 109.558 108.800 -0.059 0.000 2.166 69 G HA2 -0.328 3.643 3.960 0.017 0.000 0.260 69 G HA3 -0.328 3.643 3.960 0.017 0.000 0.260 69 G C 0.527 175.417 174.900 -0.016 0.000 0.986 69 G CA 0.391 45.481 45.100 -0.016 0.000 0.683 69 G HN 0.513 nan 8.290 nan 0.000 0.527 70 A N -0.172 122.631 122.820 -0.029 0.000 3.106 70 A HA 0.732 5.062 4.320 0.017 0.000 0.306 70 A C 0.475 178.045 177.584 -0.022 0.000 1.192 70 A CA 1.059 53.077 52.037 -0.030 0.000 0.994 70 A CB 0.400 19.373 19.000 -0.045 0.000 1.107 70 A HN 0.962 nan 8.150 nan 0.000 0.585 71 T N 0.290 114.838 114.554 -0.011 0.000 2.903 71 T HA 0.612 4.972 4.350 0.017 0.000 0.299 71 T C -3.097 171.604 174.700 0.002 0.000 1.093 71 T CA -1.667 60.430 62.100 -0.005 0.000 1.002 71 T CB 1.298 70.168 68.868 0.002 0.000 1.127 71 T HN 0.102 nan 8.240 nan 0.000 0.488 72 P HA 0.217 nan 4.420 nan 0.000 0.268 72 P C 0.560 177.868 177.300 0.015 0.000 1.208 72 P CA -0.077 63.025 63.100 0.003 0.000 0.777 72 P CB 0.405 32.104 31.700 -0.002 0.000 0.875 73 S N 1.126 116.835 115.700 0.016 0.000 2.383 73 S HA -0.195 4.285 4.470 0.017 0.000 0.229 73 S C 1.575 176.195 174.600 0.034 0.000 1.030 73 S CA 1.421 59.636 58.200 0.025 0.000 1.002 73 S CB -0.604 62.610 63.200 0.022 0.000 0.829 73 S HN 0.688 nan 8.310 nan 0.000 0.467 74 E N 1.405 121.622 120.200 0.029 0.000 2.153 74 E HA -0.099 4.261 4.350 0.017 0.000 0.194 74 E C 1.966 178.606 176.600 0.067 0.000 0.988 74 E CA 1.065 57.489 56.400 0.040 0.000 0.811 74 E CB -0.653 29.057 29.700 0.016 0.000 0.746 74 E HN 0.444 nan 8.360 nan 0.000 0.466 75 V N 1.757 121.703 119.914 0.054 0.000 2.323 75 V HA -0.200 3.930 4.120 0.017 0.000 0.244 75 V C 2.469 178.624 176.094 0.102 0.000 1.041 75 V CA 1.979 64.327 62.300 0.080 0.000 1.025 75 V CB -0.516 31.333 31.823 0.043 0.000 0.656 75 V HN 0.182 nan 8.190 nan 0.000 0.451 76 K N 0.573 121.013 120.400 0.067 0.000 2.063 76 K HA -0.161 4.169 4.320 0.017 0.000 0.208 76 K C 2.318 178.954 176.600 0.060 0.000 1.048 76 K CA 1.568 57.889 56.287 0.058 0.000 0.928 76 K CB -0.449 32.078 32.500 0.046 0.000 0.713 76 K HN 0.471 nan 8.250 nan 0.000 0.442 77 A N 0.708 123.570 122.820 0.070 0.000 1.902 77 A HA -0.207 4.123 4.320 0.017 0.000 0.217 77 A C 2.076 179.710 177.584 0.083 0.000 1.181 77 A CA 1.318 53.395 52.037 0.066 0.000 0.623 77 A CB -0.728 18.313 19.000 0.068 0.000 0.818 77 A HN 0.408 nan 8.150 nan 0.000 0.443 78 Y N 0.403 120.703 120.300 0.001 0.000 2.200 78 Y HA -0.162 4.398 4.550 0.016 0.000 0.290 78 Y C 2.336 178.234 175.900 -0.004 0.000 1.137 78 Y CA 2.091 60.190 58.100 -0.002 0.000 1.163 78 Y CB -0.331 38.126 38.460 -0.004 0.000 0.988 78 Y HN 0.515 nan 8.280 nan 0.000 0.518 79 E N -0.952 119.252 120.200 0.007 0.000 2.085 79 E HA -0.211 4.149 4.350 0.017 0.000 0.194 79 E C 1.901 178.438 176.600 -0.106 0.000 0.994 79 E CA 1.946 58.307 56.400 -0.065 0.000 0.801 79 E CB -0.107 29.603 29.700 0.016 0.000 0.743 79 E HN 0.488 nan 8.360 nan 0.000 0.453 80 T N 0.241 114.758 114.554 -0.063 0.000 2.708 80 T HA -0.182 4.179 4.350 0.017 0.000 0.266 80 T C 2.179 176.825 174.700 -0.090 0.000 1.037 80 T CA 2.343 64.410 62.100 -0.055 0.000 1.146 80 T CB -0.432 68.426 68.868 -0.017 0.000 0.865 80 T HN 0.332 nan 8.240 nan 0.000 0.435 81 K N 1.165 121.492 120.400 -0.122 0.000 2.032 81 K HA -0.074 4.257 4.320 0.017 0.000 0.209 81 K C 2.497 178.982 176.600 -0.192 0.000 1.048 81 K CA 1.734 57.937 56.287 -0.140 0.000 0.927 81 K CB -1.479 30.938 32.500 -0.139 0.000 0.712 81 K HN 0.322 nan 8.250 nan 0.000 0.441 82 V N 0.872 120.598 119.914 -0.314 0.000 2.295 82 V HA -0.190 3.940 4.120 0.017 0.000 0.246 82 V C 2.942 178.946 176.094 -0.150 0.000 1.049 82 V CA 1.906 64.043 62.300 -0.271 0.000 1.024 82 V CB -0.871 30.731 31.823 -0.368 0.000 0.648 82 V HN 0.696 nan 8.190 nan 0.000 0.447 83 A N -0.125 122.619 122.820 -0.126 0.000 1.883 83 A HA -0.185 4.145 4.320 0.017 0.000 0.217 83 A C 2.392 179.941 177.584 -0.058 0.000 1.186 83 A CA 2.313 54.303 52.037 -0.077 0.000 0.624 83 A CB -0.766 18.196 19.000 -0.063 0.000 0.822 83 A HN 0.344 nan 8.150 nan 0.000 0.444 84 V N 0.054 119.933 119.914 -0.059 0.000 2.358 84 V HA -0.248 3.882 4.120 0.017 0.000 0.246 84 V C 2.350 178.422 176.094 -0.038 0.000 1.047 84 V CA 2.178 64.454 62.300 -0.040 0.000 1.035 84 V CB -0.906 30.897 31.823 -0.033 0.000 0.658 84 V HN 0.639 nan 8.190 nan 0.000 0.452 85 E N -0.134 120.034 120.200 -0.052 0.000 2.160 85 E HA -0.261 4.099 4.350 0.017 0.000 0.195 85 E C 2.175 178.754 176.600 -0.035 0.000 0.991 85 E CA 1.213 57.587 56.400 -0.044 0.000 0.810 85 E CB -0.133 29.532 29.700 -0.058 0.000 0.742 85 E HN 0.671 nan 8.360 nan 0.000 0.466 86 Q N -1.012 118.763 119.800 -0.041 0.000 2.451 86 Q HA 0.050 4.400 4.340 0.017 0.000 0.206 86 Q C 0.916 176.909 176.000 -0.012 0.000 0.947 86 Q CA 0.579 56.366 55.803 -0.028 0.000 0.937 86 Q CB 0.966 29.681 28.738 -0.037 0.000 1.025 86 Q HN 0.402 nan 8.270 nan 0.000 0.511 87 G N 0.200 108.993 108.800 -0.013 0.000 2.183 87 G HA2 -0.150 3.820 3.960 0.017 0.000 0.168 87 G HA3 -0.150 3.820 3.960 0.017 0.000 0.168 87 G C 0.101 175.000 174.900 -0.002 0.000 1.008 87 G CA -0.283 44.815 45.100 -0.003 0.000 0.677 87 G HN 0.415 nan 8.290 nan 0.000 0.498 88 A N 0.162 122.976 122.820 -0.010 0.000 2.520 88 A HA 0.612 4.942 4.320 0.017 0.000 0.245 88 A C 0.949 178.528 177.584 -0.009 0.000 1.072 88 A CA 1.177 53.208 52.037 -0.011 0.000 0.761 88 A CB 0.222 19.209 19.000 -0.021 0.000 1.004 88 A HN 0.473 nan 8.150 nan 0.000 0.499 89 E N 0.810 121.006 120.200 -0.006 0.000 2.473 89 E HA 0.088 4.448 4.350 0.017 0.000 0.204 89 E C -0.341 176.255 176.600 -0.006 0.000 0.994 89 E CA 0.411 56.809 56.400 -0.003 0.000 0.945 89 E CB 0.448 30.150 29.700 0.003 0.000 0.990 89 E HN 0.838 nan 8.360 nan 0.000 0.493 90 E N 0.462 120.652 120.200 -0.017 0.000 2.343 90 E HA 0.354 4.714 4.350 0.017 0.000 0.278 90 E C -1.335 175.244 176.600 -0.034 0.000 0.910 90 E CA -0.799 55.586 56.400 -0.026 0.000 0.757 90 E CB 3.008 32.677 29.700 -0.051 0.000 1.218 90 E HN -0.062 nan 8.360 nan 0.000 0.435 91 V N -1.014 118.884 119.914 -0.027 0.000 2.588 91 V HA 0.619 4.749 4.120 0.017 0.000 0.304 91 V C -1.284 174.797 176.094 -0.021 0.000 1.042 91 V CA -0.840 61.444 62.300 -0.028 0.000 0.877 91 V CB 1.974 33.788 31.823 -0.015 0.000 0.996 91 V HN 0.526 nan 8.190 nan 0.000 0.425 92 D N 6.243 126.624 120.400 -0.032 0.000 2.461 92 D HA 0.546 5.196 4.640 0.017 0.000 0.240 92 D C 0.125 176.450 176.300 0.043 0.000 1.094 92 D CA -0.046 53.950 54.000 -0.007 0.000 0.868 92 D CB 1.572 42.348 40.800 -0.040 0.000 1.062 92 D HN 0.916 nan 8.370 nan 0.000 0.530 93 M N -0.442 119.198 119.600 0.066 0.000 2.359 93 M HA 0.661 5.151 4.480 0.017 0.000 0.322 93 M C -0.720 175.651 176.300 0.118 0.000 1.166 93 M CA -0.817 54.536 55.300 0.089 0.000 1.067 93 M CB 1.262 33.902 32.600 0.065 0.000 1.523 93 M HN -0.147 nan 8.290 nan 0.000 0.467 94 V N 3.588 123.574 119.914 0.120 0.000 2.427 94 V HA 0.405 4.536 4.120 0.017 0.000 0.286 94 V C 0.415 176.545 176.094 0.060 0.000 1.034 94 V CA -1.030 61.323 62.300 0.089 0.000 0.893 94 V CB 1.141 32.993 31.823 0.048 0.000 0.982 94 V HN 0.931 nan 8.190 nan 0.000 0.452 95 I N 1.127 121.733 120.570 0.059 0.000 2.993 95 I HA 0.241 4.421 4.170 0.017 0.000 0.286 95 I C 0.614 176.750 176.117 0.032 0.000 1.215 95 I CA 0.041 61.371 61.300 0.051 0.000 1.393 95 I CB 0.306 38.344 38.000 0.065 0.000 1.371 95 I HN 0.568 nan 8.210 nan 0.000 0.602 96 N N 4.201 122.914 118.700 0.022 0.000 2.482 96 N HA 0.216 4.967 4.740 0.017 0.000 0.242 96 N C 0.675 176.180 175.510 -0.008 0.000 1.100 96 N CA -0.060 52.990 53.050 0.000 0.000 0.946 96 N CB 0.496 38.978 38.487 -0.007 0.000 1.227 96 N HN 0.729 nan 8.380 nan 0.000 0.508 97 I N 1.653 122.219 120.570 -0.006 0.000 2.361 97 I HA -0.148 4.032 4.170 0.017 0.000 0.251 97 I C 2.288 178.380 176.117 -0.043 0.000 1.133 97 I CA 0.900 62.195 61.300 -0.007 0.000 1.413 97 I CB -0.137 37.868 38.000 0.009 0.000 1.073 97 I HN 0.506 nan 8.210 nan 0.000 0.424 98 G N 0.882 109.648 108.800 -0.055 0.000 2.442 98 G HA2 -0.252 3.718 3.960 0.017 0.000 0.219 98 G HA3 -0.252 3.718 3.960 0.017 0.000 0.219 98 G C 1.734 176.583 174.900 -0.085 0.000 1.141 98 G CA 0.631 45.691 45.100 -0.067 0.000 0.763 98 G HN 0.254 nan 8.290 nan 0.000 0.554 99 M N -0.076 119.472 119.600 -0.087 0.000 2.117 99 M HA -0.055 4.435 4.480 0.017 0.000 0.262 99 M C 2.688 178.849 176.300 -0.233 0.000 1.065 99 M CA 0.919 56.142 55.300 -0.127 0.000 1.114 99 M CB -0.335 32.209 32.600 -0.092 0.000 1.361 99 M HN 0.109 nan 8.290 nan 0.000 0.408 100 V N 0.552 120.343 119.914 -0.204 0.000 2.287 100 V HA -0.265 3.865 4.120 0.017 0.000 0.248 100 V C 2.365 178.305 176.094 -0.257 0.000 1.053 100 V CA 1.595 63.718 62.300 -0.295 0.000 1.027 100 V CB -0.739 31.060 31.823 -0.040 0.000 0.646 100 V HN 0.385 nan 8.190 nan 0.000 0.447 101 K N 0.559 120.881 120.400 -0.130 0.000 2.211 101 K HA 0.015 4.345 4.320 0.017 0.000 0.203 101 K C 1.938 178.477 176.600 -0.102 0.000 1.050 101 K CA 1.386 57.622 56.287 -0.085 0.000 0.945 101 K CB -0.616 31.850 32.500 -0.056 0.000 0.732 101 K HN 0.500 nan 8.250 nan 0.000 0.451 102 A N 1.118 123.856 122.820 -0.137 0.000 2.251 102 A HA 0.008 4.338 4.320 0.017 0.000 0.209 102 A C 0.209 177.694 177.584 -0.164 0.000 1.187 102 A CA 0.081 52.045 52.037 -0.121 0.000 0.823 102 A CB -0.320 18.619 19.000 -0.102 0.000 0.846 102 A HN 0.332 nan 8.150 nan 0.000 0.486 103 K N -0.706 119.519 120.400 -0.292 0.000 3.016 103 K HA -0.182 4.148 4.320 0.017 0.000 0.262 103 K C -0.571 175.817 176.600 -0.352 0.000 1.043 103 K CA 1.180 57.225 56.287 -0.404 0.000 0.761 103 K CB -1.471 30.997 32.500 -0.054 0.000 1.230 103 K HN 0.567 nan 8.250 nan 0.000 0.485 104 K N 0.893 121.069 120.400 -0.373 0.000 2.518 104 K HA 0.096 4.426 4.320 0.017 0.000 0.244 104 K C 0.268 176.766 176.600 -0.170 0.000 1.232 104 K CA -0.224 55.951 56.287 -0.187 0.000 1.189 104 K CB 0.041 32.467 32.500 -0.124 0.000 1.737 104 K HN 0.166 nan 8.250 nan 0.000 0.333 105 Y N 0.498 120.803 120.300 0.008 0.000 2.457 105 Y HA -0.135 4.429 4.550 0.024 0.000 0.292 105 Y C 1.625 177.531 175.900 0.010 0.000 1.125 105 Y CA 0.866 58.972 58.100 0.010 0.000 1.254 105 Y CB 0.151 38.617 38.460 0.010 0.000 1.012 105 Y HN 0.416 nan 8.280 nan 0.000 0.555 106 D N 0.050 120.534 120.400 0.141 0.000 2.178 106 D HA -0.155 4.495 4.640 0.017 0.000 0.202 106 D C 1.236 177.569 176.300 0.055 0.000 0.974 106 D CA 1.335 55.385 54.000 0.082 0.000 0.841 106 D CB -0.060 40.775 40.800 0.058 0.000 0.953 106 D HN 0.384 nan 8.370 nan 0.000 0.478 107 D N 0.389 120.809 120.400 0.034 0.000 2.123 107 D HA -0.083 4.567 4.640 0.017 0.000 0.200 107 D C 2.388 178.703 176.300 0.025 0.000 0.976 107 D CA 0.278 54.287 54.000 0.015 0.000 0.831 107 D CB -0.219 40.574 40.800 -0.011 0.000 0.974 107 D HN 0.031 nan 8.370 nan 0.000 0.469 108 V N 1.219 121.154 119.914 0.036 0.000 2.282 108 V HA -0.260 3.870 4.120 0.017 0.000 0.249 108 V C 2.466 178.605 176.094 0.074 0.000 1.057 108 V CA 1.986 64.324 62.300 0.063 0.000 1.032 108 V CB -0.463 31.434 31.823 0.124 0.000 0.645 108 V HN 0.255 nan 8.190 nan 0.000 0.447 109 E N 0.048 120.299 120.200 0.085 0.000 2.077 109 E HA -0.256 4.104 4.350 0.017 0.000 0.193 109 E C 2.297 178.926 176.600 0.049 0.000 0.989 109 E CA 1.375 57.816 56.400 0.068 0.000 0.800 109 E CB -0.062 29.678 29.700 0.066 0.000 0.746 109 E HN 0.569 nan 8.360 nan 0.000 0.452 110 K N 0.320 120.745 120.400 0.042 0.000 2.097 110 K HA -0.184 4.146 4.320 0.017 0.000 0.206 110 K C 1.934 178.553 176.600 0.031 0.000 1.049 110 K CA 1.526 57.832 56.287 0.032 0.000 0.933 110 K CB -0.140 32.375 32.500 0.025 0.000 0.717 110 K HN 0.139 nan 8.250 nan 0.000 0.442 111 D N 0.276 120.695 120.400 0.033 0.000 2.097 111 D HA -0.138 4.512 4.640 0.017 0.000 0.195 111 D C 1.713 178.036 176.300 0.038 0.000 0.989 111 D CA 0.958 54.977 54.000 0.032 0.000 0.827 111 D CB 0.157 40.974 40.800 0.029 0.000 0.966 111 D HN -0.115 nan 8.370 nan 0.000 0.456 112 V N 0.186 120.126 119.914 0.044 0.000 2.295 112 V HA -0.220 3.910 4.120 0.017 0.000 0.246 112 V C 2.389 178.507 176.094 0.040 0.000 1.049 112 V CA 1.821 64.149 62.300 0.046 0.000 1.024 112 V CB -0.637 31.217 31.823 0.052 0.000 0.648 112 V HN 0.165 nan 8.190 nan 0.000 0.447 113 K N 1.134 121.556 120.400 0.037 0.000 2.152 113 K HA -0.119 4.211 4.320 0.017 0.000 0.206 113 K C 2.018 178.636 176.600 0.030 0.000 1.048 113 K CA 1.698 58.004 56.287 0.032 0.000 0.933 113 K CB -0.712 31.805 32.500 0.029 0.000 0.721 113 K HN 0.407 nan 8.250 nan 0.000 0.447 114 A N -0.081 122.758 122.820 0.031 0.000 1.902 114 A HA -0.112 4.218 4.320 0.017 0.000 0.217 114 A C 2.291 179.894 177.584 0.032 0.000 1.181 114 A CA 1.901 53.957 52.037 0.031 0.000 0.623 114 A CB -0.690 18.330 19.000 0.033 0.000 0.818 114 A HN 0.127 nan 8.150 nan 0.000 0.443 115 V N -0.595 119.339 119.914 0.033 0.000 2.379 115 V HA -0.185 3.945 4.120 0.017 0.000 0.245 115 V C 2.559 178.669 176.094 0.027 0.000 1.044 115 V CA 1.692 64.010 62.300 0.031 0.000 1.036 115 V CB -0.699 31.145 31.823 0.035 0.000 0.664 115 V HN 0.356 nan 8.190 nan 0.000 0.453 116 V N 0.474 120.406 119.914 0.031 0.000 2.282 116 V HA -0.312 3.818 4.120 0.017 0.000 0.249 116 V C 2.330 178.438 176.094 0.023 0.000 1.057 116 V CA 2.418 64.736 62.300 0.029 0.000 1.032 116 V CB -0.720 31.122 31.823 0.031 0.000 0.645 116 V HN 0.559 nan 8.190 nan 0.000 0.447 117 D N 0.241 120.655 120.400 0.023 0.000 2.117 117 D HA -0.115 4.536 4.640 0.017 0.000 0.197 117 D C 2.156 178.467 176.300 0.017 0.000 0.987 117 D CA 1.660 55.672 54.000 0.020 0.000 0.829 117 D CB -0.347 40.466 40.800 0.021 0.000 0.961 117 D HN 0.467 nan 8.370 nan 0.000 0.460 118 A N 0.746 123.577 122.820 0.018 0.000 2.066 118 A HA -0.109 4.221 4.320 0.017 0.000 0.218 118 A C 2.246 179.831 177.584 0.002 0.000 1.157 118 A CA 1.709 53.753 52.037 0.012 0.000 0.670 118 A CB -0.457 18.552 19.000 0.014 0.000 0.804 118 A HN 0.294 nan 8.150 nan 0.000 0.453 119 S N -1.016 114.688 115.700 0.007 0.000 2.447 119 S HA 0.257 4.738 4.470 0.017 0.000 0.233 119 S C 1.727 176.329 174.600 0.003 0.000 1.006 119 S CA 1.275 59.477 58.200 0.004 0.000 0.957 119 S CB -0.997 62.210 63.200 0.012 0.000 0.773 119 S HN 1.820 nan 8.310 nan 0.000 0.507 120 G N 2.804 111.608 108.800 0.006 0.000 2.660 120 G HA2 -0.418 3.552 3.960 0.017 0.000 0.321 120 G HA3 -0.418 3.552 3.960 0.017 0.000 0.321 120 G C 0.738 175.643 174.900 0.008 0.000 1.246 120 G CA 0.737 45.841 45.100 0.006 0.000 1.000 120 G HN 0.489 nan 8.290 nan 0.000 0.550 121 K N 1.569 121.973 120.400 0.006 0.000 2.365 121 K HA 0.370 4.700 4.320 0.017 0.000 0.199 121 K C 1.531 178.137 176.600 0.011 0.000 1.045 121 K CA 0.620 56.912 56.287 0.009 0.000 0.962 121 K CB -0.078 32.426 32.500 0.006 0.000 0.759 121 K HN 0.748 nan 8.250 nan 0.000 0.469 122 A N 1.821 124.646 122.820 0.008 0.000 2.371 122 A HA 0.219 4.549 4.320 0.017 0.000 0.257 122 A C -0.112 177.484 177.584 0.020 0.000 1.089 122 A CA -0.440 51.603 52.037 0.010 0.000 0.794 122 A CB 0.220 19.221 19.000 0.000 0.000 1.029 122 A HN 0.335 nan 8.150 nan 0.000 0.488 123 L N 1.725 122.964 121.223 0.028 0.000 2.417 123 L HA 0.428 4.779 4.340 0.017 0.000 0.268 123 L C -0.028 176.870 176.870 0.046 0.000 1.158 123 L CA 0.088 54.959 54.840 0.052 0.000 0.819 123 L CB 0.976 43.079 42.059 0.073 0.000 1.112 123 L HN 0.686 nan 8.230 nan 0.000 0.458 124 T N 4.594 119.190 114.554 0.070 0.000 2.779 124 T HA 0.420 4.780 4.350 0.017 0.000 0.280 124 T C -0.740 174.023 174.700 0.105 0.000 0.987 124 T CA -0.680 61.458 62.100 0.064 0.000 0.966 124 T CB 1.090 69.992 68.868 0.056 0.000 0.933 124 T HN 0.515 nan 8.240 nan 0.000 0.442 125 K N 1.876 122.320 120.400 0.073 0.000 2.207 125 K HA 0.715 5.045 4.320 0.017 0.000 0.255 125 K C -1.112 175.540 176.600 0.087 0.000 0.941 125 K CA -0.992 55.356 56.287 0.101 0.000 0.825 125 K CB 2.258 34.758 32.500 0.001 0.000 1.119 125 K HN 0.252 nan 8.250 nan 0.000 0.430 126 V N 3.973 123.951 119.914 0.107 0.000 2.376 126 V HA 0.290 4.420 4.120 0.017 0.000 0.287 126 V C -0.128 176.024 176.094 0.095 0.000 1.015 126 V CA -0.804 61.551 62.300 0.092 0.000 0.834 126 V CB 0.970 32.844 31.823 0.084 0.000 1.001 126 V HN 0.666 nan 8.190 nan 0.000 0.428 127 I N 6.108 126.737 120.570 0.098 0.000 2.436 127 I HA 0.161 4.341 4.170 0.017 0.000 0.289 127 I C 1.430 177.596 176.117 0.082 0.000 1.083 127 I CA 0.180 61.540 61.300 0.100 0.000 1.372 127 I CB 0.868 38.949 38.000 0.135 0.000 1.408 127 I HN 0.737 nan 8.210 nan 0.000 0.516 128 I N 2.149 122.762 120.570 0.071 0.000 3.603 128 I HA 0.192 4.372 4.170 0.017 0.000 0.297 128 I C 0.623 176.770 176.117 0.050 0.000 1.269 128 I CA 0.038 61.377 61.300 0.066 0.000 1.361 128 I CB -0.097 37.943 38.000 0.066 0.000 1.063 128 I HN 0.608 nan 8.210 nan 0.000 0.448 129 E N 0.553 120.766 120.200 0.022 0.000 2.291 129 E HA -0.232 4.128 4.350 0.017 0.000 0.181 129 E C 0.834 177.377 176.600 -0.096 0.000 1.480 129 E CA 0.507 56.879 56.400 -0.047 0.000 0.674 129 E CB -1.585 28.115 29.700 -0.000 0.000 1.108 129 E HN 0.650 nan 8.360 nan 0.000 0.357 130 C N 0.192 119.443 119.300 -0.082 0.000 2.403 130 C HA -0.288 4.182 4.460 0.017 0.000 0.279 130 C C 2.895 177.795 174.990 -0.151 0.000 1.269 130 C CA 0.986 59.969 59.018 -0.057 0.000 1.774 130 C CB -1.774 25.968 27.740 0.003 0.000 1.993 130 C HN 0.969 nan 8.230 nan 0.000 0.496 131 C N -1.299 117.736 119.300 -0.442 0.000 2.409 131 C HA -0.119 4.351 4.460 0.017 0.000 0.284 131 C C 2.040 176.794 174.990 -0.394 0.000 1.354 131 C CA 0.652 59.215 59.018 -0.758 0.000 1.787 131 C CB -1.990 24.966 27.740 -1.307 0.000 1.900 131 C HN 0.636 nan 8.230 nan 0.000 0.520 132 Y N 0.885 121.122 120.300 -0.105 0.000 2.458 132 Y HA 0.548 5.108 4.550 0.018 0.000 0.256 132 Y C 1.070 176.962 175.900 -0.012 0.000 1.159 132 Y CA -0.658 57.412 58.100 -0.050 0.000 1.261 132 Y CB -0.428 38.003 38.460 -0.048 0.000 1.119 132 Y HN 0.281 nan 8.280 nan 0.000 0.524 133 L N 0.229 121.519 121.223 0.112 0.000 2.334 133 L HA 0.446 4.797 4.340 0.017 0.000 0.273 133 L C 0.655 177.574 176.870 0.082 0.000 1.013 133 L CA -1.025 53.874 54.840 0.097 0.000 0.816 133 L CB 1.757 43.867 42.059 0.086 0.000 1.278 133 L HN 0.024 nan 8.230 nan 0.000 0.431 134 T N -2.555 112.047 114.554 0.080 0.000 2.788 134 T HA 0.119 4.479 4.350 0.017 0.000 0.287 134 T C 0.959 175.695 174.700 0.060 0.000 1.007 134 T CA -0.623 61.518 62.100 0.068 0.000 1.005 134 T CB 0.794 69.700 68.868 0.064 0.000 1.012 134 T HN 0.481 nan 8.240 nan 0.000 0.530 135 N N 0.636 119.364 118.700 0.047 0.000 2.166 135 N HA -0.097 4.654 4.740 0.017 0.000 0.186 135 N C 1.810 177.337 175.510 0.029 0.000 1.019 135 N CA 1.222 54.294 53.050 0.036 0.000 0.856 135 N CB -0.326 38.177 38.487 0.027 0.000 0.993 135 N HN 0.729 nan 8.380 nan 0.000 0.426 136 E N 0.856 121.075 120.200 0.031 0.000 2.110 136 E HA -0.161 4.199 4.350 0.017 0.000 0.193 136 E C 1.603 178.215 176.600 0.020 0.000 0.988 136 E CA 0.890 57.301 56.400 0.019 0.000 0.804 136 E CB -0.012 29.706 29.700 0.029 0.000 0.745 136 E HN 0.513 nan 8.360 nan 0.000 0.458 137 E N 0.774 121.017 120.200 0.071 0.000 2.072 137 E HA -0.169 4.191 4.350 0.017 0.000 0.191 137 E C 2.008 178.656 176.600 0.080 0.000 0.985 137 E CA 0.920 57.397 56.400 0.128 0.000 0.801 137 E CB 0.014 29.814 29.700 0.167 0.000 0.750 137 E HN 0.139 nan 8.360 nan 0.000 0.452 138 K N 0.554 120.989 120.400 0.058 0.000 2.032 138 K HA -0.154 4.176 4.320 0.017 0.000 0.209 138 K C 2.215 178.823 176.600 0.014 0.000 1.048 138 K CA 1.390 57.703 56.287 0.043 0.000 0.927 138 K CB -0.233 32.290 32.500 0.039 0.000 0.712 138 K HN -0.025 nan 8.250 nan 0.000 0.441 139 V N 1.429 121.338 119.914 -0.008 0.000 2.261 139 V HA -0.254 3.876 4.120 0.017 0.000 0.246 139 V C 2.356 178.404 176.094 -0.077 0.000 1.047 139 V CA 2.120 64.400 62.300 -0.034 0.000 1.015 139 V CB -0.437 31.364 31.823 -0.037 0.000 0.642 139 V HN 0.347 nan 8.190 nan 0.000 0.446 140 E N 0.252 120.364 120.200 -0.145 0.000 2.051 140 E HA -0.182 4.178 4.350 0.017 0.000 0.192 140 E C 2.044 178.518 176.600 -0.210 0.000 0.991 140 E CA 1.693 57.909 56.400 -0.307 0.000 0.799 140 E CB -0.362 28.896 29.700 -0.736 0.000 0.748 140 E HN 0.333 nan 8.360 nan 0.000 0.449 141 V N -0.082 119.793 119.914 -0.066 0.000 2.332 141 V HA -0.356 3.774 4.120 0.017 0.000 0.248 141 V C 2.533 178.641 176.094 0.025 0.000 1.055 141 V CA 1.811 64.142 62.300 0.052 0.000 1.038 141 V CB -0.586 31.307 31.823 0.118 0.000 0.651 141 V HN 0.516 nan 8.190 nan 0.000 0.450 142 C N -0.238 119.067 119.300 0.008 0.000 2.413 142 C HA -0.180 4.290 4.460 0.017 0.000 0.276 142 C C 2.754 177.740 174.990 -0.005 0.000 1.248 142 C CA 1.123 60.147 59.018 0.009 0.000 1.742 142 C CB -1.032 26.711 27.740 0.005 0.000 2.017 142 C HN 0.553 nan 8.230 nan 0.000 0.481 143 K N 0.256 120.637 120.400 -0.031 0.000 2.063 143 K HA -0.128 4.202 4.320 0.017 0.000 0.208 143 K C 2.298 178.887 176.600 -0.019 0.000 1.048 143 K CA 1.201 57.466 56.287 -0.035 0.000 0.928 143 K CB -0.142 32.320 32.500 -0.064 0.000 0.713 143 K HN 0.404 nan 8.250 nan 0.000 0.442 144 R N 0.384 120.877 120.500 -0.011 0.000 2.115 144 R HA -0.040 4.310 4.340 0.017 0.000 0.230 144 R C 2.363 178.682 176.300 0.032 0.000 1.111 144 R CA 0.956 57.068 56.100 0.020 0.000 0.976 144 R CB -1.149 29.186 30.300 0.059 0.000 0.870 144 R HN 0.287 nan 8.270 nan 0.000 0.445 145 C N 0.304 119.624 119.300 0.034 0.000 2.429 145 C HA -0.038 4.432 4.460 0.017 0.000 0.277 145 C C 2.895 177.901 174.990 0.026 0.000 1.262 145 C CA 0.484 59.526 59.018 0.038 0.000 1.733 145 C CB -0.785 26.983 27.740 0.046 0.000 2.010 145 C HN 0.190 nan 8.230 nan 0.000 0.483 146 V N 1.444 121.365 119.914 0.013 0.000 2.358 146 V HA -0.195 3.935 4.120 0.017 0.000 0.246 146 V C 2.736 178.834 176.094 0.007 0.000 1.047 146 V CA 2.183 64.486 62.300 0.004 0.000 1.035 146 V CB -1.303 30.515 31.823 -0.007 0.000 0.658 146 V HN 0.588 nan 8.190 nan 0.000 0.452 147 A N 0.032 122.857 122.820 0.008 0.000 1.940 147 A HA -0.103 4.227 4.320 0.017 0.000 0.219 147 A C 2.275 179.869 177.584 0.016 0.000 1.176 147 A CA 2.047 54.090 52.037 0.010 0.000 0.631 147 A CB -0.617 18.389 19.000 0.010 0.000 0.814 147 A HN 0.601 nan 8.150 nan 0.000 0.446 148 A N -2.207 120.627 122.820 0.023 0.000 2.169 148 A HA 0.410 4.740 4.320 0.017 0.000 0.212 148 A C 1.767 179.366 177.584 0.025 0.000 1.153 148 A CA 1.261 53.314 52.037 0.027 0.000 0.756 148 A CB -0.711 18.310 19.000 0.035 0.000 0.813 148 A HN 1.907 nan 8.150 nan 0.000 0.471 149 G N -2.059 106.754 108.800 0.022 0.000 2.134 149 G HA2 0.144 4.114 3.960 0.017 0.000 0.209 149 G HA3 0.144 4.114 3.960 0.017 0.000 0.209 149 G C 0.340 175.257 174.900 0.027 0.000 0.993 149 G CA 0.162 45.274 45.100 0.020 0.000 0.669 149 G HN 1.513 nan 8.290 nan 0.000 0.519 150 A N -0.254 122.587 122.820 0.036 0.000 2.440 150 A HA 0.671 5.001 4.320 0.017 0.000 0.251 150 A C 1.140 178.754 177.584 0.050 0.000 1.089 150 A CA 1.057 53.126 52.037 0.054 0.000 0.779 150 A CB 0.347 19.387 19.000 0.067 0.000 1.022 150 A HN 0.377 nan 8.150 nan 0.000 0.492 151 E N 0.460 120.707 120.200 0.080 0.000 2.152 151 E HA 0.020 4.380 4.350 0.017 0.000 0.192 151 E C -0.676 175.922 176.600 -0.003 0.000 0.983 151 E CA 1.374 57.807 56.400 0.054 0.000 0.818 151 E CB -0.041 29.736 29.700 0.129 0.000 0.758 151 E HN 0.714 nan 8.360 nan 0.000 0.467 152 Y N -1.017 119.292 120.300 0.015 0.000 2.499 152 Y HA 0.398 4.954 4.550 0.010 0.000 0.347 152 Y C -0.462 175.453 175.900 0.025 0.000 0.987 152 Y CA -1.436 56.676 58.100 0.020 0.000 1.044 152 Y CB 1.767 40.240 38.460 0.021 0.000 1.245 152 Y HN -0.269 nan 8.280 nan 0.000 0.461 153 V N 0.375 120.405 119.914 0.194 0.000 2.667 153 V HA 0.720 4.850 4.120 0.017 0.000 0.308 153 V C -0.964 175.234 176.094 0.173 0.000 1.048 153 V CA -1.120 61.267 62.300 0.145 0.000 0.928 153 V CB 1.697 33.570 31.823 0.083 0.000 1.004 153 V HN 0.772 nan 8.190 nan 0.000 0.444 154 K N 1.691 122.168 120.400 0.129 0.000 2.427 154 K HA 0.485 4.815 4.320 0.017 0.000 0.252 154 K C 1.002 177.653 176.600 0.085 0.000 0.931 154 K CA 0.092 56.446 56.287 0.112 0.000 0.793 154 K CB 2.411 34.966 32.500 0.092 0.000 1.211 154 K HN 0.974 nan 8.250 nan 0.000 0.426 155 T N -0.647 113.951 114.554 0.074 0.000 2.746 155 T HA 0.010 4.370 4.350 0.017 0.000 0.267 155 T C 0.403 175.124 174.700 0.035 0.000 1.039 155 T CA 0.749 62.881 62.100 0.054 0.000 1.142 155 T CB -0.137 68.761 68.868 0.050 0.000 0.866 155 T HN 0.389 nan 8.240 nan 0.000 0.444 156 S N -0.290 115.439 115.700 0.049 0.000 2.565 156 S HA 0.463 4.943 4.470 0.017 0.000 0.269 156 S C 0.824 175.489 174.600 0.108 0.000 1.153 156 S CA -0.297 57.922 58.200 0.032 0.000 0.835 156 S CB 1.814 65.022 63.200 0.012 0.000 1.122 156 S HN 0.521 nan 8.310 nan 0.000 0.462 157 T N -1.356 113.265 114.554 0.112 0.000 3.014 157 T HA 0.336 4.696 4.350 0.017 0.000 0.263 157 T C 1.582 176.517 174.700 0.391 0.000 1.078 157 T CA 1.141 63.405 62.100 0.273 0.000 1.135 157 T CB -0.435 68.419 68.868 -0.023 0.000 0.895 157 T HN 1.888 nan 8.240 nan 0.000 0.480 158 G N 0.523 109.440 108.800 0.196 0.000 2.176 158 G HA2 -0.241 3.729 3.960 0.017 0.000 0.253 158 G HA3 -0.241 3.729 3.960 0.017 0.000 0.253 158 G C 0.462 175.355 174.900 -0.012 0.000 0.979 158 G CA 0.269 45.429 45.100 0.101 0.000 0.641 158 G HN 0.536 nan 8.290 nan 0.000 0.530 159 F N 1.600 121.537 119.950 -0.022 0.000 2.721 159 F HA 0.446 4.981 4.527 0.013 0.000 0.301 159 F C 2.086 177.857 175.800 -0.048 0.000 1.096 159 F CA 0.199 58.174 58.000 -0.042 0.000 1.308 159 F CB 0.305 39.242 39.000 -0.105 0.000 1.086 159 F HN 0.352 nan 8.300 nan 0.000 0.587 160 G N -0.221 108.609 108.800 0.051 0.000 2.508 160 G HA2 0.257 4.228 3.960 0.017 0.000 0.278 160 G HA3 0.257 4.228 3.960 0.017 0.000 0.278 160 G C 1.100 175.948 174.900 -0.087 0.000 1.389 160 G CA 0.361 45.423 45.100 -0.063 0.000 1.050 160 G HN 0.183 nan 8.290 nan 0.000 0.522 161 T N -2.451 112.004 114.554 -0.166 0.000 2.867 161 T HA 0.009 4.369 4.350 0.017 0.000 0.268 161 T C 0.843 175.534 174.700 -0.015 0.000 1.057 161 T CA 1.677 63.748 62.100 -0.048 0.000 1.136 161 T CB -0.519 68.353 68.868 0.008 0.000 0.874 161 T HN 0.873 nan 8.240 nan 0.000 0.466 162 H N -1.398 117.600 119.070 -0.120 0.000 3.017 162 H HA 0.661 5.224 4.556 0.011 0.000 0.346 162 H C 0.010 175.280 175.328 -0.096 0.000 1.286 162 H CA -0.909 55.087 56.048 -0.086 0.000 1.120 162 H CB 1.321 31.045 29.762 -0.064 0.000 1.860 162 H HN 0.176 nan 8.280 nan 0.000 0.542 163 G N 0.120 109.015 108.800 0.158 0.000 3.075 163 G HA2 0.514 4.484 3.960 0.017 0.000 0.156 163 G HA3 0.514 4.484 3.960 0.017 0.000 0.156 163 G C -0.380 174.598 174.900 0.131 0.000 1.403 163 G CA -0.330 44.818 45.100 0.079 0.000 1.033 163 G HN 0.816 nan 8.290 nan 0.000 0.589 164 A N 0.168 123.029 122.820 0.068 0.000 2.520 164 A HA 0.524 4.854 4.320 0.017 0.000 0.245 164 A C 0.717 178.326 177.584 0.043 0.000 1.072 164 A CA 0.844 52.913 52.037 0.054 0.000 0.761 164 A CB -0.514 18.504 19.000 0.030 0.000 1.004 164 A HN 1.332 nan 8.150 nan 0.000 0.499 165 T N 0.574 115.151 114.554 0.039 0.000 2.885 165 T HA 0.640 5.001 4.350 0.017 0.000 0.285 165 T C -2.030 172.670 174.700 -0.001 0.000 1.019 165 T CA -1.861 60.238 62.100 -0.001 0.000 1.010 165 T CB 1.948 70.803 68.868 -0.022 0.000 1.022 165 T HN 0.307 nan 8.240 nan 0.000 0.466 166 P HA -0.059 nan 4.420 nan 0.000 0.218 166 P C 0.935 178.231 177.300 -0.008 0.000 1.149 166 P CA 1.110 64.201 63.100 -0.015 0.000 0.817 166 P CB 0.206 31.890 31.700 -0.026 0.000 0.785 167 E N -0.153 120.043 120.200 -0.008 0.000 2.106 167 E HA -0.144 4.217 4.350 0.017 0.000 0.192 167 E C 1.799 178.404 176.600 0.009 0.000 0.984 167 E CA 1.104 57.503 56.400 -0.002 0.000 0.806 167 E CB -0.783 28.914 29.700 -0.006 0.000 0.750 167 E HN 0.243 nan 8.360 nan 0.000 0.458 168 D N -0.157 120.254 120.400 0.018 0.000 2.117 168 D HA -0.102 4.548 4.640 0.017 0.000 0.198 168 D C 1.985 178.301 176.300 0.027 0.000 0.982 168 D CA 0.752 54.770 54.000 0.030 0.000 0.828 168 D CB -0.234 40.594 40.800 0.047 0.000 0.967 168 D HN 0.018 nan 8.370 nan 0.000 0.464 169 V N 0.975 120.903 119.914 0.024 0.000 2.332 169 V HA -0.274 3.857 4.120 0.017 0.000 0.248 169 V C 2.401 178.505 176.094 0.018 0.000 1.055 169 V CA 1.677 63.993 62.300 0.025 0.000 1.038 169 V CB -0.400 31.436 31.823 0.022 0.000 0.651 169 V HN 0.096 nan 8.190 nan 0.000 0.450 170 K N 0.299 120.705 120.400 0.010 0.000 2.026 170 K HA -0.171 4.159 4.320 0.017 0.000 0.208 170 K C 1.931 178.534 176.600 0.006 0.000 1.048 170 K CA 1.634 57.924 56.287 0.005 0.000 0.929 170 K CB -0.753 31.746 32.500 -0.001 0.000 0.713 170 K HN 0.279 nan 8.250 nan 0.000 0.439 171 L N 0.668 121.896 121.223 0.008 0.000 2.012 171 L HA -0.125 4.225 4.340 0.017 0.000 0.210 171 L C 2.118 178.993 176.870 0.008 0.000 1.073 171 L CA 1.940 56.784 54.840 0.007 0.000 0.748 171 L CB -0.470 41.596 42.059 0.012 0.000 0.891 171 L HN 0.337 nan 8.230 nan 0.000 0.431 172 M N -1.058 118.551 119.600 0.015 0.000 2.086 172 M HA -0.220 4.270 4.480 0.017 0.000 0.261 172 M C 2.268 178.573 176.300 0.008 0.000 1.067 172 M CA 1.916 57.226 55.300 0.016 0.000 1.116 172 M CB -0.346 32.273 32.600 0.030 0.000 1.348 172 M HN 0.073 nan 8.290 nan 0.000 0.407 173 K N 0.622 121.026 120.400 0.007 0.000 2.097 173 K HA -0.132 4.198 4.320 0.017 0.000 0.205 173 K C 1.316 177.912 176.600 -0.007 0.000 1.050 173 K CA 1.530 57.816 56.287 -0.001 0.000 0.938 173 K CB -0.267 32.234 32.500 0.002 0.000 0.718 173 K HN 0.181 nan 8.250 nan 0.000 0.442 174 D N -0.542 119.856 120.400 -0.004 0.000 2.144 174 D HA -0.119 4.531 4.640 0.017 0.000 0.199 174 D C 1.518 177.812 176.300 -0.010 0.000 0.984 174 D CA 1.472 55.468 54.000 -0.007 0.000 0.834 174 D CB -0.234 40.563 40.800 -0.005 0.000 0.955 174 D HN 0.274 nan 8.370 nan 0.000 0.465 175 T N 0.161 114.710 114.554 -0.010 0.000 2.770 175 T HA -0.082 4.278 4.350 0.017 0.000 0.263 175 T C 2.178 176.868 174.700 -0.017 0.000 1.039 175 T CA 1.487 63.579 62.100 -0.014 0.000 1.142 175 T CB -0.173 68.687 68.868 -0.013 0.000 0.868 175 T HN 0.170 nan 8.240 nan 0.000 0.435 176 V N -0.447 119.457 119.914 -0.016 0.000 2.951 176 V HA 0.403 4.533 4.120 0.017 0.000 0.255 176 V C 1.609 177.687 176.094 -0.027 0.000 1.088 176 V CA 0.656 62.943 62.300 -0.022 0.000 1.109 176 V CB -1.552 30.255 31.823 -0.026 0.000 0.724 176 V HN 0.606 nan 8.190 nan 0.000 0.471 177 G N 2.320 111.106 108.800 -0.024 0.000 2.596 177 G HA2 -0.439 3.531 3.960 0.017 0.000 0.295 177 G HA3 -0.439 3.531 3.960 0.017 0.000 0.295 177 G C 0.344 175.224 174.900 -0.034 0.000 1.240 177 G CA 0.904 45.990 45.100 -0.024 0.000 0.985 177 G HN 0.960 nan 8.290 nan 0.000 0.555 178 D N 0.602 120.982 120.400 -0.033 0.000 2.328 178 D HA 0.406 5.056 4.640 0.017 0.000 0.226 178 D C 1.893 178.163 176.300 -0.049 0.000 1.066 178 D CA 1.871 55.846 54.000 -0.041 0.000 0.861 178 D CB -0.374 40.407 40.800 -0.031 0.000 0.912 178 D HN 0.981 nan 8.370 nan 0.000 0.521 179 K N 0.115 120.488 120.400 -0.045 0.000 2.365 179 K HA 0.603 4.933 4.320 0.017 0.000 0.197 179 K C 1.046 177.611 176.600 -0.059 0.000 1.042 179 K CA 0.850 57.112 56.287 -0.042 0.000 0.987 179 K CB 0.039 32.521 32.500 -0.029 0.000 0.779 179 K HN 0.489 nan 8.250 nan 0.000 0.484 180 A N -0.641 122.130 122.820 -0.081 0.000 2.594 180 A HA 0.780 5.110 4.320 0.017 0.000 0.291 180 A C -1.177 176.287 177.584 -0.201 0.000 1.105 180 A CA -0.654 51.307 52.037 -0.127 0.000 0.694 180 A CB 1.028 19.982 19.000 -0.076 0.000 1.291 180 A HN 0.196 nan 8.150 nan 0.000 0.410 181 L N 0.230 121.215 121.223 -0.397 0.000 2.334 181 L HA 0.715 5.065 4.340 0.017 0.000 0.270 181 L C -0.713 175.950 176.870 -0.345 0.000 1.018 181 L CA -1.149 53.374 54.840 -0.529 0.000 0.811 181 L CB 1.763 43.178 42.059 -1.073 0.000 1.271 181 L HN 0.425 nan 8.230 nan 0.000 0.443 182 V N 1.315 121.181 119.914 -0.080 0.000 2.459 182 V HA 0.364 4.494 4.120 0.017 0.000 0.295 182 V C -0.246 176.039 176.094 0.317 0.000 1.029 182 V CA -0.733 61.650 62.300 0.138 0.000 0.874 182 V CB 1.741 33.609 31.823 0.076 0.000 0.985 182 V HN 0.625 nan 8.190 nan 0.000 0.438 183 K N 3.473 124.076 120.400 0.337 0.000 2.274 183 K HA 0.783 5.114 4.320 0.017 0.000 0.262 183 K C -0.453 176.218 176.600 0.120 0.000 0.961 183 K CA -0.463 55.949 56.287 0.209 0.000 0.833 183 K CB 1.587 34.126 32.500 0.065 0.000 1.102 183 K HN 0.828 nan 8.250 nan 0.000 0.436 184 A N 2.977 125.852 122.820 0.092 0.000 2.274 184 A HA 0.755 5.085 4.320 0.017 0.000 0.309 184 A C -0.954 176.655 177.584 0.042 0.000 1.226 184 A CA -0.455 51.617 52.037 0.059 0.000 0.853 184 A CB 0.965 19.990 19.000 0.041 0.000 1.146 184 A HN 0.801 nan 8.150 nan 0.000 0.518 185 A N 1.506 124.351 122.820 0.041 0.000 2.572 185 A HA 0.911 5.242 4.320 0.017 0.000 0.295 185 A C 0.098 177.706 177.584 0.039 0.000 1.072 185 A CA -0.078 51.981 52.037 0.037 0.000 0.691 185 A CB 1.145 20.175 19.000 0.050 0.000 1.291 185 A HN 2.786 nan 8.150 nan 0.000 0.404 186 G N -0.236 108.581 108.800 0.028 0.000 3.436 186 G HA2 0.505 4.475 3.960 0.017 0.000 0.685 186 G HA3 0.505 4.475 3.960 0.017 0.000 0.685 186 G C 1.247 176.152 174.900 0.008 0.000 1.039 186 G CA 0.840 45.952 45.100 0.020 0.000 0.879 186 G HN 2.903 nan 8.290 nan 0.000 0.478 187 G N 0.408 109.204 108.800 -0.008 0.000 2.148 187 G HA2 -0.182 3.788 3.960 0.017 0.000 0.254 187 G HA3 -0.182 3.788 3.960 0.017 0.000 0.254 187 G C 0.503 175.395 174.900 -0.014 0.000 0.981 187 G CA 0.513 45.607 45.100 -0.011 0.000 0.670 187 G HN 1.700 nan 8.290 nan 0.000 0.528 188 I N 0.539 121.100 120.570 -0.016 0.000 2.294 188 I HA 0.333 4.514 4.170 0.017 0.000 0.295 188 I C 1.510 177.615 176.117 -0.020 0.000 1.098 188 I CA -0.357 60.931 61.300 -0.021 0.000 1.277 188 I CB 0.796 38.781 38.000 -0.025 0.000 1.434 188 I HN 0.094 nan 8.210 nan 0.000 0.498 189 R N 2.580 123.073 120.500 -0.012 0.000 2.287 189 R HA 0.132 4.482 4.340 0.017 0.000 0.197 189 R C 0.499 176.809 176.300 0.017 0.000 0.900 189 R CA 0.374 56.472 56.100 -0.003 0.000 1.052 189 R CB 0.635 30.934 30.300 -0.002 0.000 1.117 189 R HN 0.697 nan 8.270 nan 0.000 0.568 190 T N -3.535 111.035 114.554 0.026 0.000 2.901 190 T HA 0.216 4.577 4.350 0.017 0.000 0.293 190 T C 0.517 175.274 174.700 0.094 0.000 1.084 190 T CA -0.847 61.299 62.100 0.076 0.000 1.008 190 T CB 1.497 70.416 68.868 0.086 0.000 1.170 190 T HN -0.020 nan 8.240 nan 0.000 0.509 191 F N 1.566 121.530 119.950 0.022 0.000 2.063 191 F HA -0.138 4.402 4.527 0.022 0.000 0.298 191 F C 1.724 177.511 175.800 -0.022 0.000 1.109 191 F CA 2.188 60.189 58.000 0.003 0.000 1.212 191 F CB -0.552 38.467 39.000 0.032 0.000 0.973 191 F HN 0.631 nan 8.300 nan 0.000 0.480 192 D N 0.239 120.587 120.400 -0.086 0.000 2.178 192 D HA -0.144 4.507 4.640 0.017 0.000 0.202 192 D C 1.911 178.094 176.300 -0.195 0.000 0.974 192 D CA 1.337 55.207 54.000 -0.217 0.000 0.841 192 D CB -0.494 40.326 40.800 0.032 0.000 0.953 192 D HN 0.368 nan 8.370 nan 0.000 0.478 193 D N 0.431 120.766 120.400 -0.109 0.000 2.097 193 D HA -0.115 4.536 4.640 0.017 0.000 0.195 193 D C 2.032 178.248 176.300 -0.139 0.000 0.989 193 D CA 1.381 55.324 54.000 -0.094 0.000 0.827 193 D CB -0.362 40.408 40.800 -0.050 0.000 0.966 193 D HN 0.142 nan 8.370 nan 0.000 0.456 194 A N 1.092 123.809 122.820 -0.172 0.000 1.877 194 A HA -0.177 4.153 4.320 0.017 0.000 0.216 194 A C 2.168 179.577 177.584 -0.291 0.000 1.186 194 A CA 1.571 53.490 52.037 -0.197 0.000 0.620 194 A CB -0.439 18.458 19.000 -0.171 0.000 0.822 194 A HN 0.092 nan 8.150 nan 0.000 0.443 195 M N -0.386 118.947 119.600 -0.444 0.000 2.159 195 M HA -0.111 4.379 4.480 0.017 0.000 0.263 195 M C 2.054 178.189 176.300 -0.276 0.000 1.063 195 M CA 1.886 56.915 55.300 -0.451 0.000 1.110 195 M CB -1.168 31.026 32.600 -0.676 0.000 1.374 195 M HN 0.592 nan 8.290 nan 0.000 0.411 196 K N 0.044 120.313 120.400 -0.220 0.000 2.057 196 K HA -0.143 4.187 4.320 0.017 0.000 0.207 196 K C 1.953 178.492 176.600 -0.102 0.000 1.049 196 K CA 1.202 57.408 56.287 -0.135 0.000 0.931 196 K CB 0.136 32.575 32.500 -0.103 0.000 0.714 196 K HN 0.113 nan 8.250 nan 0.000 0.440 197 M N 0.695 120.233 119.600 -0.102 0.000 2.132 197 M HA -0.101 4.390 4.480 0.017 0.000 0.263 197 M C 2.212 178.479 176.300 -0.056 0.000 1.065 197 M CA 1.403 56.666 55.300 -0.060 0.000 1.122 197 M CB -0.748 31.827 32.600 -0.042 0.000 1.365 197 M HN 0.188 nan 8.290 nan 0.000 0.411 198 I N 0.618 121.121 120.570 -0.111 0.000 2.208 198 I HA -0.333 3.847 4.170 0.017 0.000 0.245 198 I C 2.212 178.293 176.117 -0.059 0.000 1.097 198 I CA 1.562 62.802 61.300 -0.100 0.000 1.363 198 I CB -0.619 37.209 38.000 -0.286 0.000 1.051 198 I HN 0.401 nan 8.210 nan 0.000 0.413 199 N N 1.064 119.714 118.700 -0.085 0.000 2.223 199 N HA -0.192 4.558 4.740 0.017 0.000 0.185 199 N C 1.465 176.957 175.510 -0.030 0.000 1.016 199 N CA 1.295 54.310 53.050 -0.057 0.000 0.863 199 N CB -0.059 38.386 38.487 -0.070 0.000 0.983 199 N HN 0.247 nan 8.380 nan 0.000 0.429 200 N N -1.054 117.630 118.700 -0.027 0.000 2.398 200 N HA 0.092 4.842 4.740 0.017 0.000 0.188 200 N C 0.503 176.015 175.510 0.002 0.000 1.122 200 N CA 0.935 53.977 53.050 -0.013 0.000 0.866 200 N CB 0.769 39.248 38.487 -0.014 0.000 0.970 200 N HN 0.496 nan 8.380 nan 0.000 0.462 201 G N -0.182 108.625 108.800 0.013 0.000 2.227 201 G HA2 -0.146 3.825 3.960 0.017 0.000 0.168 201 G HA3 -0.146 3.825 3.960 0.017 0.000 0.168 201 G C 0.086 175.020 174.900 0.055 0.000 1.006 201 G CA -0.071 45.045 45.100 0.027 0.000 0.684 201 G HN 0.446 nan 8.290 nan 0.000 0.489 202 A N 0.559 123.422 122.820 0.072 0.000 2.450 202 A HA 0.706 5.036 4.320 0.017 0.000 0.255 202 A C 1.287 179.005 177.584 0.224 0.000 1.096 202 A CA 1.137 53.251 52.037 0.129 0.000 0.778 202 A CB 0.609 19.672 19.000 0.105 0.000 1.031 202 A HN 0.783 nan 8.150 nan 0.000 0.494 203 S N 0.733 116.583 115.700 0.250 0.000 2.517 203 S HA 0.195 4.675 4.470 0.017 0.000 0.214 203 S C 0.722 175.505 174.600 0.305 0.000 0.991 203 S CA 0.263 58.621 58.200 0.264 0.000 0.906 203 S CB -0.031 63.239 63.200 0.116 0.000 0.789 203 S HN 0.731 nan 8.310 nan 0.000 0.513 204 R N 0.661 121.372 120.500 0.352 0.000 2.707 204 R HA 0.534 4.884 4.340 0.017 0.000 0.272 204 R C -2.145 174.263 176.300 0.179 0.000 1.011 204 R CA -0.452 55.787 56.100 0.231 0.000 0.893 204 R CB 0.830 31.156 30.300 0.044 0.000 1.233 204 R HN -0.041 nan 8.270 nan 0.000 0.464 205 I N 2.202 122.846 120.570 0.124 0.000 2.478 205 I HA 0.429 4.609 4.170 0.017 0.000 0.287 205 I C 0.097 176.217 176.117 0.005 0.000 1.042 205 I CA -0.637 60.699 61.300 0.059 0.000 1.067 205 I CB 1.631 39.659 38.000 0.047 0.000 1.233 205 I HN 0.759 nan 8.210 nan 0.000 0.431 206 G N 4.544 113.339 108.800 -0.007 0.000 2.322 206 G HA2 0.734 4.705 3.960 0.017 0.000 0.309 206 G HA3 0.734 4.705 3.960 0.017 0.000 0.309 206 G C -0.620 174.260 174.900 -0.033 0.000 1.121 206 G CA -0.213 44.871 45.100 -0.028 0.000 0.886 206 G HN 0.839 nan 8.290 nan 0.000 0.447 207 A N 1.404 124.187 122.820 -0.060 0.000 2.608 207 A HA 0.702 5.032 4.320 0.017 0.000 0.292 207 A C 0.628 178.168 177.584 -0.075 0.000 1.066 207 A CA 0.229 52.228 52.037 -0.062 0.000 0.676 207 A CB 0.868 19.826 19.000 -0.070 0.000 1.277 207 A HN 1.461 nan 8.150 nan 0.000 0.413 208 S N -0.262 115.400 115.700 -0.063 0.000 2.503 208 S HA 0.326 4.806 4.470 0.017 0.000 0.215 208 S C 1.176 175.771 174.600 -0.007 0.000 1.003 208 S CA 0.973 59.131 58.200 -0.069 0.000 0.910 208 S CB 0.231 63.384 63.200 -0.079 0.000 0.790 208 S HN 1.937 nan 8.310 nan 0.000 0.514 209 A N 1.350 124.155 122.820 -0.025 0.000 2.476 209 A HA 0.662 4.992 4.320 0.017 0.000 0.263 209 A C 1.794 179.350 177.584 -0.046 0.000 1.342 209 A CA 0.182 52.208 52.037 -0.018 0.000 0.926 209 A CB -1.142 17.849 19.000 -0.015 0.000 1.019 209 A HN 0.526 nan 8.150 nan 0.000 0.515 210 G N 0.953 109.676 108.800 -0.129 0.000 2.505 210 G HA2 -0.286 3.684 3.960 0.017 0.000 0.220 210 G HA3 -0.286 3.684 3.960 0.017 0.000 0.220 210 G C 1.389 176.273 174.900 -0.025 0.000 1.145 210 G CA 1.454 46.399 45.100 -0.257 0.000 0.761 210 G HN 0.545 nan 8.290 nan 0.000 0.571 211 I N 1.236 121.759 120.570 -0.079 0.000 2.202 211 I HA -0.147 4.033 4.170 0.017 0.000 0.242 211 I C 3.291 179.355 176.117 -0.089 0.000 1.091 211 I CA 0.971 62.132 61.300 -0.230 0.000 1.368 211 I CB -0.249 37.521 38.000 -0.383 0.000 1.058 211 I HN 0.248 nan 8.210 nan 0.000 0.410 212 A N 0.966 123.765 122.820 -0.036 0.000 1.933 212 A HA -0.163 4.168 4.320 0.017 0.000 0.218 212 A C 2.297 179.907 177.584 0.044 0.000 1.175 212 A CA 1.425 53.465 52.037 0.006 0.000 0.628 212 A CB -0.790 18.216 19.000 0.010 0.000 0.814 212 A HN 0.373 nan 8.150 nan 0.000 0.444 213 I N -0.253 120.350 120.570 0.056 0.000 2.179 213 I HA -0.282 3.898 4.170 0.017 0.000 0.242 213 I C 2.376 178.591 176.117 0.162 0.000 1.088 213 I CA 1.284 62.658 61.300 0.122 0.000 1.357 213 I CB -0.351 37.700 38.000 0.085 0.000 1.051 213 I HN 0.303 nan 8.210 nan 0.000 0.409 214 L N 0.287 121.583 121.223 0.122 0.000 2.046 214 L HA -0.212 4.138 4.340 0.017 0.000 0.208 214 L C 2.033 178.923 176.870 0.033 0.000 1.077 214 L CA 1.228 56.131 54.840 0.105 0.000 0.747 214 L CB -0.764 41.366 42.059 0.118 0.000 0.896 214 L HN 0.325 nan 8.230 nan 0.000 0.432 215 N N 0.283 118.999 118.700 0.027 0.000 2.512 215 N HA -0.060 4.691 4.740 0.017 0.000 0.183 215 N C 1.642 177.145 175.510 -0.012 0.000 1.073 215 N CA 1.094 54.149 53.050 0.009 0.000 0.911 215 N CB -0.023 38.476 38.487 0.020 0.000 0.964 215 N HN 0.324 nan 8.380 nan 0.000 0.447 216 G N 0.084 108.889 108.800 0.007 0.000 3.042 216 G HA2 0.073 4.043 3.960 0.017 0.000 0.212 216 G HA3 0.073 4.043 3.960 0.017 0.000 0.212 216 G C 0.591 175.412 174.900 -0.133 0.000 1.166 216 G CA -0.442 44.677 45.100 0.032 0.000 0.767 216 G HN 0.269 nan 8.290 nan 0.000 0.546 217 I N 2.343 122.623 120.570 -0.484 0.000 2.826 217 I HA 0.111 4.292 4.170 0.017 0.000 0.295 217 I C 0.480 176.241 176.117 -0.592 0.000 1.213 217 I CA 0.130 60.732 61.300 -1.163 0.000 1.436 217 I CB 0.274 37.875 38.000 -0.666 0.000 1.348 217 I HN 0.437 nan 8.210 nan 0.000 0.570 218 H N 0.000 118.625 119.070 -0.742 0.000 2.539 218 H HA 0.000 4.566 4.556 0.017 0.000 0.296 218 H CA 0.000 55.898 56.048 -0.251 0.000 1.023 218 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496