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 1xeb_1_F DATA FIRST_RESID 3 DATA SEQUENCE LDWTCKHHAD LTLKELYALL QLRTEVFVVE QKCPYQEVDG LDLVGDTHHL DATA SEQUENCE XAWRDGQLLA YLRLLDPVRH EGQVVIGRVV SSSAARXXXL GHQLXERALQ DATA SEQUENCE AAERLWLDTP VYLSAQAHLQ AYYGRYGFVA VTEVYLEDDI PHIGXRRA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.874 176.870 0.006 0.000 1.165 3 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 D N 2.625 123.010 120.400 -0.026 0.000 2.443 4 D HA 0.328 4.968 4.640 0.000 0.000 0.221 4 D C -0.714 175.628 176.300 0.070 0.000 1.097 4 D CA 0.176 54.221 54.000 0.075 0.000 0.865 4 D CB 0.730 41.585 40.800 0.092 0.000 1.034 4 D HN 0.138 nan 8.370 nan 0.000 0.511 5 W N 1.335 122.725 121.300 0.150 0.000 2.316 5 W HA 0.448 5.108 4.660 0.000 0.000 0.321 5 W C 0.881 177.495 176.519 0.158 0.000 1.203 5 W CA -0.427 57.013 57.345 0.158 0.000 1.214 5 W CB 1.508 31.039 29.460 0.118 0.000 1.169 5 W HN 0.027 nan 8.180 nan 0.000 0.561 6 T N 2.328 117.146 114.554 0.439 0.000 3.041 6 T HA 0.342 4.692 4.350 0.000 0.000 0.321 6 T C -1.705 173.192 174.700 0.328 0.000 1.184 6 T CA -0.609 61.684 62.100 0.322 0.000 1.050 6 T CB 0.743 69.770 68.868 0.265 0.000 1.159 6 T HN 0.542 nan 8.240 nan 0.000 0.469 7 C N 6.644 126.106 119.300 0.270 0.000 2.409 7 C HA 0.627 5.087 4.460 0.000 0.000 0.297 7 C C -0.247 174.919 174.990 0.293 0.000 1.083 7 C CA -0.650 58.536 59.018 0.280 0.000 1.515 7 C CB -1.348 26.525 27.740 0.223 0.000 1.869 7 C HN 0.883 nan 8.230 nan 0.000 0.413 8 K N 3.533 124.106 120.400 0.289 0.000 2.110 8 K HA 0.302 4.622 4.320 0.000 0.000 0.263 8 K C -0.011 176.653 176.600 0.108 0.000 0.975 8 K CA -0.491 55.926 56.287 0.217 0.000 0.895 8 K CB 0.896 33.519 32.500 0.204 0.000 1.060 8 K HN 0.727 nan 8.250 nan 0.000 0.448 9 H N 3.092 122.046 119.070 -0.194 0.000 2.767 9 H HA -0.034 4.522 4.556 0.000 0.000 0.316 9 H C 1.123 176.378 175.328 -0.121 0.000 1.059 9 H CA 0.293 56.032 56.048 -0.516 0.000 1.461 9 H CB 0.687 30.168 29.762 -0.469 0.000 1.475 9 H HN 0.829 nan 8.280 nan 0.000 0.531 10 H N 3.637 122.561 119.070 -0.244 0.000 2.478 10 H HA -0.220 4.337 4.556 0.000 0.000 0.294 10 H C 1.463 176.864 175.328 0.121 0.000 1.125 10 H CA 2.044 58.142 56.048 0.082 0.000 1.225 10 H CB -0.305 29.529 29.762 0.119 0.000 1.360 10 H HN 0.534 nan 8.280 nan 0.000 0.519 11 A N 0.438 123.220 122.820 -0.063 0.000 2.119 11 A HA -0.077 4.243 4.320 0.000 0.000 0.216 11 A C 1.475 179.117 177.584 0.096 0.000 1.152 11 A CA 1.148 53.234 52.037 0.081 0.000 0.708 11 A CB 0.028 19.051 19.000 0.039 0.000 0.805 11 A HN 0.526 nan 8.150 nan 0.000 0.460 12 D N -0.387 120.080 120.400 0.112 0.000 2.339 12 D HA 0.171 4.811 4.640 0.000 0.000 0.217 12 D C 0.523 176.867 176.300 0.073 0.000 1.050 12 D CA 0.004 54.047 54.000 0.072 0.000 0.856 12 D CB -0.003 40.838 40.800 0.069 0.000 0.922 12 D HN 0.370 nan 8.370 nan 0.000 0.518 13 L N 1.109 122.386 121.223 0.089 0.000 2.482 13 L HA 0.093 4.433 4.340 0.000 0.000 0.273 13 L C 1.118 178.015 176.870 0.045 0.000 1.228 13 L CA 0.249 55.128 54.840 0.066 0.000 0.827 13 L CB 0.448 42.527 42.059 0.032 0.000 1.099 13 L HN 0.002 nan 8.230 nan 0.000 0.494 14 T N -1.546 113.028 114.554 0.032 0.000 2.940 14 T HA 0.421 4.771 4.350 0.000 0.000 0.288 14 T C 1.209 175.926 174.700 0.028 0.000 1.033 14 T CA -0.962 61.147 62.100 0.015 0.000 1.033 14 T CB 1.378 70.236 68.868 -0.017 0.000 1.079 14 T HN 0.440 nan 8.240 nan 0.000 0.496 15 L N 0.579 121.814 121.223 0.020 0.000 1.997 15 L HA -0.212 4.128 4.340 0.000 0.000 0.216 15 L C 2.833 179.741 176.870 0.063 0.000 1.074 15 L CA 1.813 56.672 54.840 0.032 0.000 0.763 15 L CB -0.728 41.330 42.059 -0.002 0.000 0.890 15 L HN 0.769 nan 8.230 nan 0.000 0.434 16 K N 0.103 120.524 120.400 0.034 0.000 2.020 16 K HA -0.238 4.082 4.320 0.000 0.000 0.212 16 K C 1.999 178.717 176.600 0.196 0.000 1.050 16 K CA 1.907 58.240 56.287 0.078 0.000 0.929 16 K CB -0.247 32.255 32.500 0.004 0.000 0.714 16 K HN 0.329 nan 8.250 nan 0.000 0.443 17 E N 0.671 120.964 120.200 0.155 0.000 2.058 17 E HA -0.210 4.140 4.350 0.000 0.000 0.194 17 E C 2.064 178.777 176.600 0.189 0.000 0.997 17 E CA 1.046 57.610 56.400 0.274 0.000 0.801 17 E CB -0.135 29.673 29.700 0.180 0.000 0.746 17 E HN 0.241 nan 8.360 nan 0.000 0.450 18 L N 0.007 121.290 121.223 0.100 0.000 2.017 18 L HA -0.231 4.109 4.340 0.000 0.000 0.208 18 L C 2.416 179.320 176.870 0.058 0.000 1.073 18 L CA 1.452 56.308 54.840 0.026 0.000 0.745 18 L CB -0.260 41.817 42.059 0.030 0.000 0.894 18 L HN 0.234 nan 8.230 nan 0.000 0.432 19 Y N 0.149 120.448 120.300 -0.002 0.000 2.145 19 Y HA -0.318 4.233 4.550 0.000 0.000 0.286 19 Y C 2.492 178.382 175.900 -0.017 0.000 1.145 19 Y CA 1.909 60.006 58.100 -0.006 0.000 1.148 19 Y CB -0.254 38.215 38.460 0.015 0.000 0.981 19 Y HN 0.273 nan 8.280 nan 0.000 0.507 20 A N 0.270 123.202 122.820 0.188 0.000 1.877 20 A HA -0.213 4.107 4.320 0.000 0.000 0.216 20 A C 2.080 179.568 177.584 -0.159 0.000 1.186 20 A CA 2.006 54.073 52.037 0.049 0.000 0.620 20 A CB -1.331 17.776 19.000 0.178 0.000 0.822 20 A HN 0.636 nan 8.150 nan 0.000 0.443 21 L N -1.503 119.606 121.223 -0.189 0.000 2.093 21 L HA -0.030 4.310 4.340 0.000 0.000 0.208 21 L C 2.097 178.734 176.870 -0.389 0.000 1.085 21 L CA 1.621 56.194 54.840 -0.445 0.000 0.755 21 L CB -0.947 40.762 42.059 -0.584 0.000 0.904 21 L HN 0.276 nan 8.230 nan 0.000 0.435 22 L N -0.651 120.412 121.223 -0.267 0.000 2.072 22 L HA -0.122 4.218 4.340 0.000 0.000 0.205 22 L C 2.928 179.655 176.870 -0.239 0.000 1.079 22 L CA 1.653 56.358 54.840 -0.226 0.000 0.752 22 L CB -0.650 41.282 42.059 -0.211 0.000 0.906 22 L HN 0.507 nan 8.230 nan 0.000 0.436 23 Q N 0.456 120.068 119.800 -0.312 0.000 2.061 23 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 23 Q C 2.316 178.207 176.000 -0.183 0.000 0.984 23 Q CA 1.886 57.521 55.803 -0.280 0.000 0.846 23 Q CB -0.139 28.429 28.738 -0.283 0.000 0.902 23 Q HN 0.348 nan 8.270 nan 0.000 0.421 24 L N 0.833 121.941 121.223 -0.193 0.000 2.046 24 L HA -0.165 4.175 4.340 0.000 0.000 0.208 24 L C 2.279 179.074 176.870 -0.126 0.000 1.077 24 L CA 1.809 56.547 54.840 -0.171 0.000 0.747 24 L CB -0.316 41.617 42.059 -0.210 0.000 0.896 24 L HN 0.126 nan 8.230 nan 0.000 0.432 25 R N -1.449 119.008 120.500 -0.070 0.000 2.096 25 R HA -0.110 4.231 4.340 0.000 0.000 0.235 25 R C 2.073 178.481 176.300 0.179 0.000 1.127 25 R CA 1.838 58.035 56.100 0.160 0.000 0.968 25 R CB -0.686 29.755 30.300 0.235 0.000 0.861 25 R HN 0.397 nan 8.270 nan 0.000 0.440 26 T N 1.011 115.589 114.554 0.040 0.000 2.777 26 T HA -0.169 4.181 4.350 0.000 0.000 0.266 26 T C 1.674 176.383 174.700 0.014 0.000 1.040 26 T CA 1.674 63.796 62.100 0.036 0.000 1.141 26 T CB -0.148 68.692 68.868 -0.047 0.000 0.868 26 T HN 0.541 nan 8.240 nan 0.000 0.444 27 E N 0.962 121.133 120.200 -0.048 0.000 2.153 27 E HA -0.099 4.252 4.350 0.000 0.000 0.194 27 E C 1.937 178.487 176.600 -0.083 0.000 0.988 27 E CA 1.071 57.435 56.400 -0.061 0.000 0.811 27 E CB -0.345 29.308 29.700 -0.079 0.000 0.746 27 E HN 0.309 nan 8.360 nan 0.000 0.466 28 V N 0.064 119.883 119.914 -0.158 0.000 2.341 28 V HA -0.078 4.042 4.120 0.000 0.000 0.240 28 V C 2.047 178.013 176.094 -0.213 0.000 1.035 28 V CA 1.390 63.522 62.300 -0.281 0.000 1.033 28 V CB -0.633 30.856 31.823 -0.558 0.000 0.678 28 V HN 0.252 nan 8.190 nan 0.000 0.464 29 F N -0.410 119.588 119.950 0.080 0.000 2.293 29 F HA -0.082 4.445 4.527 0.000 0.000 0.300 29 F C 2.094 178.005 175.800 0.185 0.000 1.086 29 F CA 0.975 59.059 58.000 0.140 0.000 1.375 29 F CB -0.227 38.923 39.000 0.251 0.000 1.045 29 F HN -0.037 nan 8.300 nan 0.000 0.516 30 V N -1.399 118.699 119.914 0.306 0.000 2.484 30 V HA -0.092 4.028 4.120 0.000 0.000 0.236 30 V C 1.975 178.137 176.094 0.114 0.000 1.062 30 V CA 0.743 63.181 62.300 0.230 0.000 1.081 30 V CB -0.167 31.749 31.823 0.156 0.000 0.751 30 V HN -0.003 nan 8.190 nan 0.000 0.484 31 V N 0.191 120.140 119.914 0.057 0.000 2.231 31 V HA -0.203 3.917 4.120 0.000 0.000 0.240 31 V C 2.380 178.478 176.094 0.007 0.000 1.039 31 V CA 2.126 64.440 62.300 0.022 0.000 0.998 31 V CB -0.750 31.071 31.823 -0.002 0.000 0.639 31 V HN 0.559 nan 8.190 nan 0.000 0.451 32 E N -0.057 120.132 120.200 -0.018 0.000 2.086 32 E HA -0.320 4.030 4.350 0.000 0.000 0.200 32 E C 2.244 178.835 176.600 -0.015 0.000 1.012 32 E CA 1.749 58.130 56.400 -0.031 0.000 0.812 32 E CB -0.212 29.449 29.700 -0.065 0.000 0.743 32 E HN 0.606 nan 8.360 nan 0.000 0.453 33 Q N 0.145 119.949 119.800 0.006 0.000 2.436 33 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 33 Q C -0.134 175.884 176.000 0.031 0.000 0.965 33 Q CA 0.262 56.080 55.803 0.024 0.000 0.910 33 Q CB 0.096 28.874 28.738 0.066 0.000 0.980 33 Q HN 0.126 nan 8.270 nan 0.000 0.491 34 K N -0.384 120.039 120.400 0.038 0.000 3.148 34 K HA -0.198 4.122 4.320 0.000 0.000 0.267 34 K C -1.068 175.566 176.600 0.057 0.000 0.996 34 K CA 0.334 56.645 56.287 0.039 0.000 0.737 34 K CB -1.883 30.628 32.500 0.019 0.000 1.308 34 K HN 0.247 nan 8.250 nan 0.000 0.470 35 C N 1.854 121.211 119.300 0.095 0.000 2.362 35 C HA 0.342 4.802 4.460 0.000 0.000 0.309 35 C C -2.270 172.849 174.990 0.215 0.000 1.110 35 C CA -2.171 56.916 59.018 0.115 0.000 1.485 35 C CB 0.170 27.947 27.740 0.062 0.000 1.949 35 C HN 0.273 nan 8.230 nan 0.000 0.419 36 P HA 0.154 nan 4.420 nan 0.000 0.252 36 P C -1.112 176.317 177.300 0.214 0.000 1.727 36 P CA 0.471 63.665 63.100 0.155 0.000 1.134 36 P CB -0.322 31.430 31.700 0.087 0.000 1.876 37 Y N 0.204 120.522 120.300 0.030 0.000 2.633 37 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 37 Y C 0.101 176.008 175.900 0.012 0.000 1.045 37 Y CA -2.290 55.822 58.100 0.020 0.000 1.098 37 Y CB 0.547 39.019 38.460 0.021 0.000 1.296 37 Y HN -0.066 nan 8.280 nan 0.000 0.494 38 Q N 2.146 121.778 119.800 -0.279 0.000 2.489 38 Q HA 0.108 4.448 4.340 0.000 0.000 0.231 38 Q C 0.761 176.358 176.000 -0.672 0.000 1.273 38 Q CA 0.537 56.124 55.803 -0.360 0.000 0.898 38 Q CB 0.292 28.944 28.738 -0.144 0.000 1.545 38 Q HN 0.835 nan 8.270 nan 0.000 0.538 39 E N 2.428 122.158 120.200 -0.783 0.000 2.077 39 E HA -0.080 4.270 4.350 0.000 0.000 0.193 39 E C -0.187 176.246 176.600 -0.278 0.000 0.989 39 E CA 0.942 56.960 56.400 -0.637 0.000 0.800 39 E CB 0.192 29.680 29.700 -0.352 0.000 0.746 39 E HN 0.421 nan 8.360 nan 0.000 0.452 40 V N 3.540 123.332 119.914 -0.204 0.000 2.229 40 V HA 0.041 4.161 4.120 0.000 0.000 0.245 40 V C 0.373 176.412 176.094 -0.091 0.000 1.243 40 V CA 0.467 62.700 62.300 -0.111 0.000 1.176 40 V CB 0.011 31.780 31.823 -0.089 0.000 1.323 40 V HN 0.297 nan 8.190 nan 0.000 0.499 41 D N 2.406 122.764 120.400 -0.071 0.000 2.349 41 D HA 0.069 4.709 4.640 0.000 0.000 0.224 41 D C 1.558 177.847 176.300 -0.018 0.000 1.029 41 D CA 0.733 54.708 54.000 -0.041 0.000 0.879 41 D CB 0.248 41.036 40.800 -0.020 0.000 0.906 41 D HN 0.702 nan 8.370 nan 0.000 0.528 42 G N 0.318 109.108 108.800 -0.016 0.000 2.143 42 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 42 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 42 G C 0.662 175.559 174.900 -0.006 0.000 0.981 42 G CA 0.437 45.529 45.100 -0.012 0.000 0.665 42 G HN 0.448 nan 8.290 nan 0.000 0.528 43 L N -0.155 121.073 121.223 0.009 0.000 2.769 43 L HA 0.306 4.646 4.340 0.000 0.000 0.240 43 L C 1.373 178.254 176.870 0.018 0.000 1.163 43 L CA -0.100 54.752 54.840 0.021 0.000 0.962 43 L CB 0.227 42.313 42.059 0.045 0.000 1.258 43 L HN 0.033 nan 8.230 nan 0.000 0.513 44 D N 0.658 121.077 120.400 0.033 0.000 2.271 44 D HA 0.123 4.763 4.640 0.000 0.000 0.206 44 D C 1.077 177.383 176.300 0.009 0.000 0.967 44 D CA 0.940 55.017 54.000 0.128 0.000 0.867 44 D CB 0.740 41.646 40.800 0.177 0.000 0.960 44 D HN 0.304 nan 8.370 nan 0.000 0.509 45 L N 1.457 122.559 121.223 -0.201 0.000 2.999 45 L HA 0.286 4.626 4.340 0.000 0.000 0.263 45 L C -0.418 176.016 176.870 -0.728 0.000 1.320 45 L CA -0.530 53.986 54.840 -0.541 0.000 0.913 45 L CB 1.134 43.114 42.059 -0.131 0.000 1.296 45 L HN -0.243 nan 8.230 nan 0.000 0.546 46 V N -3.806 115.668 119.914 -0.734 0.000 3.049 46 V HA 0.978 5.098 4.120 0.000 0.000 0.309 46 V C 0.741 176.855 176.094 0.033 0.000 1.148 46 V CA 0.054 62.219 62.300 -0.224 0.000 0.990 46 V CB 1.328 33.106 31.823 -0.075 0.000 1.039 46 V HN 0.451 nan 8.190 nan 0.000 0.430 47 G N 2.456 111.394 108.800 0.230 0.000 2.660 47 G HA2 -0.271 3.689 3.960 0.000 0.000 0.321 47 G HA3 -0.271 3.689 3.960 0.000 0.000 0.321 47 G C 0.159 175.317 174.900 0.430 0.000 1.246 47 G CA 0.956 46.227 45.100 0.285 0.000 1.000 47 G HN 1.131 nan 8.290 nan 0.000 0.550 48 D N 1.535 122.165 120.400 0.383 0.000 2.623 48 D HA 0.296 4.936 4.640 0.000 0.000 0.252 48 D C 1.183 177.771 176.300 0.480 0.000 1.294 48 D CA 0.768 55.052 54.000 0.472 0.000 0.824 48 D CB 0.108 41.318 40.800 0.682 0.000 1.070 48 D HN 0.787 nan 8.370 nan 0.000 0.487 49 T N -0.899 113.836 114.554 0.301 0.000 2.946 49 T HA 0.075 4.425 4.350 0.000 0.000 0.311 49 T C 0.033 174.790 174.700 0.095 0.000 1.063 49 T CA 0.293 62.505 62.100 0.186 0.000 1.139 49 T CB 0.977 69.851 68.868 0.010 0.000 0.994 49 T HN 0.036 nan 8.240 nan 0.000 0.547 50 H N 0.394 119.427 119.070 -0.062 0.000 2.731 50 H HA 0.498 5.054 4.556 0.000 0.000 0.368 50 H C -0.276 174.871 175.328 -0.302 0.000 1.168 50 H CA -0.775 55.235 56.048 -0.064 0.000 1.181 50 H CB 1.329 31.159 29.762 0.112 0.000 1.743 50 H HN 0.714 nan 8.280 nan 0.000 0.547 51 H N 2.090 121.323 119.070 0.271 0.000 2.762 51 H HA 0.193 4.749 4.556 0.000 0.000 0.310 51 H C -0.125 175.348 175.328 0.241 0.000 1.004 51 H CA -0.398 55.809 56.048 0.264 0.000 1.267 51 H CB 1.610 31.611 29.762 0.400 0.000 1.437 51 H HN 0.329 nan 8.280 nan 0.000 0.498 55 W N 1.083 122.218 121.300 -0.275 0.000 2.570 55 W HA 0.827 5.487 4.660 0.000 0.000 0.337 55 W C 0.734 177.163 176.519 -0.150 0.000 1.067 55 W CA -0.358 56.895 57.345 -0.153 0.000 1.229 55 W CB 1.689 31.105 29.460 -0.073 0.000 1.355 55 W HN 0.718 nan 8.180 nan 0.000 0.555 56 R N 2.545 123.139 120.500 0.157 0.000 2.713 56 R HA 0.133 4.473 4.340 0.000 0.000 0.282 56 R C -1.299 175.061 176.300 0.100 0.000 1.472 56 R CA -0.471 55.673 56.100 0.074 0.000 1.060 56 R CB 0.213 30.510 30.300 -0.005 0.000 1.237 56 R HN 0.584 nan 8.270 nan 0.000 0.484 57 D N 3.280 123.741 120.400 0.102 0.000 2.971 57 D HA -0.210 4.431 4.640 0.000 0.000 0.212 57 D C 0.833 177.195 176.300 0.103 0.000 1.243 57 D CA 2.436 56.484 54.000 0.081 0.000 0.781 57 D CB -0.582 40.246 40.800 0.047 0.000 0.894 57 D HN 1.013 nan 8.370 nan 0.000 0.392 58 G N 0.150 109.051 108.800 0.168 0.000 2.261 58 G HA2 -0.213 3.747 3.960 0.000 0.000 0.228 58 G HA3 -0.213 3.747 3.960 0.000 0.000 0.228 58 G C -0.121 174.982 174.900 0.339 0.000 2.090 58 G CA -0.260 44.954 45.100 0.190 0.000 1.588 58 G HN 0.433 nan 8.290 nan 0.000 0.520 59 Q N 0.489 120.400 119.800 0.185 0.000 2.212 59 Q HA 0.745 5.085 4.340 0.000 0.000 0.238 59 Q C 0.158 176.004 176.000 -0.256 0.000 0.955 59 Q CA -0.440 55.378 55.803 0.026 0.000 0.906 59 Q CB 1.577 30.286 28.738 -0.048 0.000 1.215 59 Q HN 0.542 nan 8.270 nan 0.000 0.478 60 L N 2.967 123.769 121.223 -0.702 0.000 2.281 60 L HA 0.213 4.553 4.340 0.000 0.000 0.285 60 L C -0.259 176.311 176.870 -0.499 0.000 1.074 60 L CA 0.072 54.282 54.840 -1.050 0.000 0.817 60 L CB 0.350 41.701 42.059 -1.181 0.000 1.168 60 L HN 0.727 nan 8.230 nan 0.000 0.434 61 L N 5.053 126.032 121.223 -0.406 0.000 2.609 61 L HA 0.416 4.756 4.340 0.000 0.000 0.230 61 L C 0.415 177.176 176.870 -0.181 0.000 1.087 61 L CA 0.003 54.697 54.840 -0.242 0.000 0.874 61 L CB 0.345 42.290 42.059 -0.190 0.000 1.114 61 L HN 0.652 nan 8.230 nan 0.000 0.488 62 A N -0.709 121.988 122.820 -0.205 0.000 2.549 62 A HA 0.698 5.018 4.320 0.000 0.000 0.297 62 A C -2.023 175.609 177.584 0.080 0.000 1.061 62 A CA -0.328 51.683 52.037 -0.044 0.000 0.690 62 A CB 1.779 20.758 19.000 -0.036 0.000 1.287 62 A HN 0.054 nan 8.150 nan 0.000 0.402 63 Y N 1.043 121.367 120.300 0.040 0.000 2.604 63 Y HA 0.585 5.136 4.550 0.000 0.000 0.331 63 Y C -2.120 173.872 175.900 0.153 0.000 1.158 63 Y CA -1.009 57.147 58.100 0.094 0.000 1.056 63 Y CB 1.659 40.146 38.460 0.045 0.000 1.330 63 Y HN 1.591 nan 8.280 nan 0.000 0.457 64 L N 3.655 124.268 121.223 -1.017 0.000 2.672 64 L HA 0.661 5.001 4.340 0.000 0.000 0.256 64 L C -2.139 174.255 176.870 -0.793 0.000 0.946 64 L CA -0.984 53.433 54.840 -0.704 0.000 0.889 64 L CB 2.198 44.134 42.059 -0.206 0.000 1.441 64 L HN 0.803 nan 8.230 nan 0.000 0.418 65 R N 2.321 122.574 120.500 -0.412 0.000 2.514 65 R HA 0.887 5.227 4.340 0.000 0.000 0.301 65 R C -1.710 174.520 176.300 -0.117 0.000 0.962 65 R CA -0.713 55.263 56.100 -0.208 0.000 0.882 65 R CB 1.361 31.654 30.300 -0.011 0.000 1.143 65 R HN 0.821 nan 8.270 nan 0.000 0.452 66 L N 4.696 125.882 121.223 -0.063 0.000 2.333 66 L HA 0.407 4.747 4.340 0.000 0.000 0.280 66 L C -1.131 175.721 176.870 -0.030 0.000 1.004 66 L CA -0.740 54.100 54.840 -0.000 0.000 0.820 66 L CB 1.707 43.873 42.059 0.178 0.000 1.247 66 L HN 0.437 nan 8.230 nan 0.000 0.416 67 L N 3.828 124.945 121.223 -0.176 0.000 2.282 67 L HA 0.329 4.669 4.340 0.000 0.000 0.288 67 L C 0.105 176.754 176.870 -0.368 0.000 1.033 67 L CA -0.507 54.212 54.840 -0.202 0.000 0.807 67 L CB 1.110 42.934 42.059 -0.391 0.000 1.209 67 L HN 0.597 nan 8.230 nan 0.000 0.423 68 D N 4.908 125.142 120.400 -0.278 0.000 2.443 68 D HA -0.007 4.633 4.640 0.000 0.000 0.239 68 D C -1.973 174.088 176.300 -0.398 0.000 1.136 68 D CA -1.062 52.561 54.000 -0.627 0.000 0.879 68 D CB 1.224 41.992 40.800 -0.053 0.000 1.195 68 D HN 0.367 nan 8.370 nan 0.000 0.443 69 P HA -0.180 nan 4.420 nan 0.000 0.218 69 P C 1.628 178.849 177.300 -0.130 0.000 1.149 69 P CA 0.363 63.296 63.100 -0.279 0.000 0.817 69 P CB 0.176 31.693 31.700 -0.306 0.000 0.785 70 V N 0.535 120.386 119.914 -0.106 0.000 2.626 70 V HA -0.125 3.995 4.120 0.000 0.000 0.252 70 V C 2.119 178.151 176.094 -0.103 0.000 1.067 70 V CA 1.633 63.897 62.300 -0.061 0.000 1.081 70 V CB -0.932 30.886 31.823 -0.009 0.000 0.686 70 V HN 0.046 nan 8.190 nan 0.000 0.468 71 R N -0.920 119.490 120.500 -0.150 0.000 2.334 71 R HA 0.208 4.548 4.340 0.000 0.000 0.220 71 R C 0.186 176.048 176.300 -0.730 0.000 0.917 71 R CA 0.135 56.029 56.100 -0.343 0.000 1.073 71 R CB 0.113 30.221 30.300 -0.321 0.000 1.056 71 R HN 0.571 nan 8.270 nan 0.000 0.506 72 H N 0.457 119.458 119.070 -0.115 0.000 2.825 72 H HA 0.105 4.661 4.556 0.000 0.000 0.226 72 H C -0.607 174.642 175.328 -0.132 0.000 1.414 72 H CA -0.469 55.501 56.048 -0.129 0.000 1.198 72 H CB 0.493 30.166 29.762 -0.147 0.000 2.013 72 H HN 0.072 nan 8.280 nan 0.000 0.530 73 E N 0.456 120.609 120.200 -0.078 0.000 2.328 73 E HA -0.226 4.125 4.350 0.000 0.000 0.233 73 E C 1.291 177.857 176.600 -0.056 0.000 1.219 73 E CA 1.040 57.398 56.400 -0.070 0.000 0.717 73 E CB -1.675 27.978 29.700 -0.079 0.000 1.210 73 E HN 0.958 nan 8.360 nan 0.000 0.381 74 G N -0.785 107.983 108.800 -0.053 0.000 2.143 74 G HA2 -0.377 3.583 3.960 0.000 0.000 0.248 74 G HA3 -0.377 3.583 3.960 0.000 0.000 0.248 74 G C 0.011 174.880 174.900 -0.051 0.000 0.991 74 G CA 0.485 45.557 45.100 -0.047 0.000 0.689 74 G HN 0.376 nan 8.290 nan 0.000 0.522 75 Q N -0.800 118.965 119.800 -0.059 0.000 2.375 75 Q HA 0.603 4.943 4.340 0.000 0.000 0.271 75 Q C -0.254 175.678 176.000 -0.112 0.000 1.074 75 Q CA -0.968 54.802 55.803 -0.055 0.000 0.808 75 Q CB 3.027 31.746 28.738 -0.032 0.000 1.327 75 Q HN 0.124 nan 8.270 nan 0.000 0.441 76 V N 2.337 122.173 119.914 -0.131 0.000 2.583 76 V HA 0.208 4.328 4.120 0.000 0.000 0.287 76 V C -0.253 175.767 176.094 -0.124 0.000 1.051 76 V CA -0.324 61.827 62.300 -0.249 0.000 1.010 76 V CB 1.427 33.142 31.823 -0.179 0.000 0.988 76 V HN 0.491 nan 8.190 nan 0.000 0.478 77 V N 6.945 126.735 119.914 -0.207 0.000 2.378 77 V HA 0.460 4.580 4.120 0.000 0.000 0.288 77 V C -0.069 175.946 176.094 -0.130 0.000 1.016 77 V CA -0.327 61.893 62.300 -0.133 0.000 0.840 77 V CB 1.464 33.114 31.823 -0.288 0.000 0.994 77 V HN 0.637 nan 8.190 nan 0.000 0.431 78 I N 4.149 124.668 120.570 -0.085 0.000 2.392 78 I HA 0.829 4.999 4.170 0.000 0.000 0.295 78 I C 0.790 176.810 176.117 -0.162 0.000 0.985 78 I CA 0.064 61.295 61.300 -0.114 0.000 1.221 78 I CB 1.817 39.754 38.000 -0.105 0.000 1.366 78 I HN 0.742 nan 8.210 nan 0.000 0.467 79 G N 3.295 112.014 108.800 -0.136 0.000 2.663 79 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 79 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 79 G C -0.658 174.205 174.900 -0.062 0.000 1.372 79 G CA -0.705 44.318 45.100 -0.129 0.000 0.781 79 G HN 0.407 nan 8.290 nan 0.000 0.491 80 R N -1.800 118.658 120.500 -0.071 0.000 3.641 80 R HA -0.142 4.198 4.340 0.000 0.000 0.286 80 R C 0.374 176.880 176.300 0.343 0.000 1.153 80 R CA 0.596 56.734 56.100 0.063 0.000 0.775 80 R CB -2.797 27.651 30.300 0.247 0.000 1.215 80 R HN 0.614 nan 8.270 nan 0.000 0.474 81 V N 1.002 121.062 119.914 0.244 0.000 2.409 81 V HA 0.175 4.295 4.120 0.000 0.000 0.270 81 V C 0.867 177.174 176.094 0.356 0.000 1.019 81 V CA 0.248 62.684 62.300 0.226 0.000 1.066 81 V CB 1.116 33.029 31.823 0.150 0.000 1.021 81 V HN 0.148 nan 8.190 nan 0.000 0.476 82 V N 5.334 125.416 119.914 0.279 0.000 3.012 82 V HA 0.875 4.995 4.120 0.000 0.000 0.307 82 V C -0.420 175.715 176.094 0.069 0.000 1.166 82 V CA -0.042 62.326 62.300 0.114 0.000 0.974 82 V CB 3.011 34.840 31.823 0.010 0.000 1.040 82 V HN 0.940 nan 8.190 nan 0.000 0.428 83 S N 3.467 119.154 115.700 -0.021 0.000 2.541 83 S HA 0.643 5.113 4.470 0.000 0.000 0.280 83 S C -0.409 174.144 174.600 -0.077 0.000 1.112 83 S CA -0.427 57.759 58.200 -0.024 0.000 0.925 83 S CB 1.632 64.840 63.200 0.013 0.000 1.067 83 S HN 1.235 nan 8.310 nan 0.000 0.479 84 S N 1.281 116.929 115.700 -0.088 0.000 2.568 84 S HA 0.190 4.660 4.470 0.000 0.000 0.282 84 S C 1.091 175.645 174.600 -0.076 0.000 1.338 84 S CA -0.476 57.665 58.200 -0.098 0.000 1.045 84 S CB 0.106 63.242 63.200 -0.108 0.000 0.873 84 S HN 0.744 nan 8.310 nan 0.000 0.516 85 S N 3.584 119.238 115.700 -0.077 0.000 2.603 85 S HA 0.065 4.535 4.470 0.000 0.000 0.229 85 S C 1.715 176.288 174.600 -0.046 0.000 0.972 85 S CA 0.422 58.586 58.200 -0.061 0.000 0.935 85 S CB -0.231 62.931 63.200 -0.064 0.000 0.769 85 S HN 0.733 nan 8.310 nan 0.000 0.536 86 A N 1.835 124.627 122.820 -0.048 0.000 1.850 86 A HA 0.400 4.720 4.320 0.000 0.000 0.212 86 A C 2.183 179.751 177.584 -0.027 0.000 1.208 86 A CA 1.035 53.050 52.037 -0.037 0.000 0.609 86 A CB -0.979 17.997 19.000 -0.041 0.000 0.860 86 A HN 0.504 nan 8.150 nan 0.000 0.448 87 A N -0.552 122.250 122.820 -0.030 0.000 2.235 87 A HA 0.174 4.494 4.320 0.000 0.000 0.208 87 A C 1.425 179.009 177.584 -0.000 0.000 1.172 87 A CA -0.129 51.899 52.037 -0.014 0.000 0.786 87 A CB -0.258 18.729 19.000 -0.020 0.000 0.804 87 A HN 0.505 nan 8.150 nan 0.000 0.479 93 G N -0.009 108.944 108.800 0.255 0.000 2.448 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 93 G C 1.336 176.397 174.900 0.269 0.000 1.135 93 G CA 0.917 46.162 45.100 0.241 0.000 0.784 93 G HN 0.618 nan 8.290 nan 0.000 0.543 94 H N 0.696 119.901 119.070 0.225 0.000 2.422 94 H HA -0.018 4.538 4.556 0.000 0.000 0.298 94 H C 2.305 177.722 175.328 0.148 0.000 1.098 94 H CA 1.721 57.909 56.048 0.233 0.000 1.315 94 H CB 0.068 29.963 29.762 0.221 0.000 1.382 94 H HN 0.434 nan 8.280 nan 0.000 0.523 95 Q N 0.016 119.986 119.800 0.284 0.000 2.187 95 Q HA 0.048 4.389 4.340 0.000 0.000 0.199 95 Q C 1.352 177.257 176.000 -0.158 0.000 0.957 95 Q CA -0.082 55.757 55.803 0.059 0.000 0.857 95 Q CB 0.516 29.300 28.738 0.076 0.000 0.929 95 Q HN 0.369 nan 8.270 nan 0.000 0.453 99 R N 1.459 121.860 120.500 -0.165 0.000 2.115 99 R HA 0.099 4.439 4.340 0.000 0.000 0.230 99 R C 2.229 178.481 176.300 -0.080 0.000 1.111 99 R CA 1.228 57.222 56.100 -0.177 0.000 0.976 99 R CB -0.094 29.991 30.300 -0.358 0.000 0.870 99 R HN 0.121 nan 8.270 nan 0.000 0.445 100 A N 1.285 124.073 122.820 -0.053 0.000 1.845 100 A HA -0.151 4.169 4.320 0.000 0.000 0.215 100 A C 1.983 179.581 177.584 0.023 0.000 1.195 100 A CA 1.168 53.204 52.037 -0.002 0.000 0.616 100 A CB -0.496 18.503 19.000 -0.002 0.000 0.832 100 A HN 0.082 nan 8.150 nan 0.000 0.443 101 L N -0.025 121.215 121.223 0.028 0.000 2.043 101 L HA -0.255 4.086 4.340 0.000 0.000 0.212 101 L C 2.717 179.597 176.870 0.016 0.000 1.075 101 L CA 2.367 57.230 54.840 0.039 0.000 0.752 101 L CB -0.995 41.088 42.059 0.041 0.000 0.891 101 L HN 0.650 nan 8.230 nan 0.000 0.432 102 Q N -0.803 118.992 119.800 -0.007 0.000 2.135 102 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 102 Q C 2.122 178.105 176.000 -0.028 0.000 0.981 102 Q CA 1.868 57.657 55.803 -0.023 0.000 0.856 102 Q CB -0.045 28.667 28.738 -0.044 0.000 0.902 102 Q HN 0.527 nan 8.270 nan 0.000 0.425 103 A N 0.290 123.096 122.820 -0.023 0.000 1.970 103 A HA 0.073 4.394 4.320 0.000 0.000 0.216 103 A C 2.215 179.766 177.584 -0.054 0.000 1.170 103 A CA 1.134 53.142 52.037 -0.049 0.000 0.645 103 A CB -0.631 18.354 19.000 -0.025 0.000 0.816 103 A HN 0.529 nan 8.150 nan 0.000 0.447 104 A N -0.022 122.829 122.820 0.052 0.000 1.933 104 A HA -0.200 4.120 4.320 0.000 0.000 0.218 104 A C 2.005 179.661 177.584 0.121 0.000 1.175 104 A CA 1.820 53.968 52.037 0.185 0.000 0.628 104 A CB -0.462 18.646 19.000 0.180 0.000 0.814 104 A HN 0.663 nan 8.150 nan 0.000 0.444 105 E N 0.101 120.321 120.200 0.034 0.000 2.107 105 E HA -0.186 4.164 4.350 0.000 0.000 0.191 105 E C 2.088 178.659 176.600 -0.048 0.000 0.982 105 E CA 1.030 57.436 56.400 0.010 0.000 0.809 105 E CB -0.103 29.596 29.700 -0.002 0.000 0.756 105 E HN 0.751 nan 8.360 nan 0.000 0.459 106 R N -0.142 120.299 120.500 -0.099 0.000 2.299 106 R HA 0.044 4.385 4.340 0.000 0.000 0.197 106 R C 1.785 177.927 176.300 -0.264 0.000 0.971 106 R CA 0.430 56.446 56.100 -0.139 0.000 1.030 106 R CB 0.018 30.249 30.300 -0.114 0.000 0.932 106 R HN 0.229 nan 8.270 nan 0.000 0.477 107 L N -1.054 119.915 121.223 -0.423 0.000 2.467 107 L HA 0.271 4.611 4.340 0.000 0.000 0.213 107 L C 0.388 176.679 176.870 -0.963 0.000 1.053 107 L CA 0.023 54.303 54.840 -0.933 0.000 0.847 107 L CB 0.413 41.428 42.059 -1.740 0.000 1.075 107 L HN 0.225 nan 8.230 nan 0.000 0.479 108 W N 1.055 122.330 121.300 -0.040 0.000 2.073 108 W HA 0.285 4.945 4.660 0.000 0.000 0.295 108 W C -0.877 175.631 176.519 -0.018 0.000 1.005 108 W CA -1.404 55.930 57.345 -0.019 0.000 1.451 108 W CB 0.583 30.035 29.460 -0.013 0.000 1.515 108 W HN -0.180 nan 8.180 nan 0.000 0.341 109 L N 4.465 125.753 121.223 0.108 0.000 2.615 109 L HA -0.075 4.265 4.340 0.000 0.000 0.284 109 L C 1.115 178.030 176.870 0.075 0.000 1.237 109 L CA 1.781 56.660 54.840 0.065 0.000 0.905 109 L CB 0.436 42.511 42.059 0.027 0.000 1.149 109 L HN 0.455 nan 8.230 nan 0.000 0.499 110 D N 0.954 121.384 120.400 0.051 0.000 2.758 110 D HA -0.199 4.441 4.640 0.000 0.000 0.191 110 D C 0.245 176.570 176.300 0.042 0.000 1.036 110 D CA 1.678 55.699 54.000 0.036 0.000 1.030 110 D CB -1.449 39.368 40.800 0.028 0.000 1.109 110 D HN 0.748 nan 8.370 nan 0.000 0.430 111 T N 3.078 117.677 114.554 0.075 0.000 2.867 111 T HA 0.319 4.669 4.350 0.000 0.000 0.297 111 T C -1.928 172.793 174.700 0.035 0.000 0.989 111 T CA -0.713 61.424 62.100 0.061 0.000 1.159 111 T CB 1.319 70.243 68.868 0.093 0.000 0.928 111 T HN 0.079 nan 8.240 nan 0.000 0.538 112 P HA 0.228 nan 4.420 nan 0.000 0.269 112 P C -0.863 176.447 177.300 0.017 0.000 1.215 112 P CA -0.358 62.743 63.100 0.001 0.000 0.780 112 P CB 0.604 32.308 31.700 0.005 0.000 0.898 113 V N 3.354 123.277 119.914 0.014 0.000 2.513 113 V HA 0.361 4.481 4.120 0.000 0.000 0.299 113 V C -0.361 175.865 176.094 0.221 0.000 1.035 113 V CA -0.505 61.846 62.300 0.086 0.000 0.889 113 V CB 1.183 33.054 31.823 0.081 0.000 0.988 113 V HN 0.567 nan 8.190 nan 0.000 0.440 114 Y N 6.175 126.534 120.300 0.099 0.000 2.536 114 Y HA 0.864 5.414 4.550 0.000 0.000 0.347 114 Y C -1.178 174.723 175.900 0.002 0.000 1.000 114 Y CA -1.232 56.928 58.100 0.099 0.000 1.051 114 Y CB 1.966 40.434 38.460 0.013 0.000 1.259 114 Y HN 0.584 nan 8.280 nan 0.000 0.468 115 L N 1.640 122.241 121.223 -1.036 0.000 2.556 115 L HA 0.554 4.894 4.340 0.000 0.000 0.257 115 L C -1.771 174.492 176.870 -1.012 0.000 0.955 115 L CA -0.721 53.627 54.840 -0.820 0.000 0.850 115 L CB 1.418 43.025 42.059 -0.753 0.000 1.398 115 L HN 0.643 nan 8.230 nan 0.000 0.412 116 S N 2.177 117.594 115.700 -0.471 0.000 2.592 116 S HA 0.751 5.221 4.470 0.000 0.000 0.305 116 S C 0.490 174.995 174.600 -0.159 0.000 1.118 116 S CA -0.117 57.967 58.200 -0.193 0.000 1.075 116 S CB 0.372 63.591 63.200 0.032 0.000 1.107 116 S HN 0.982 nan 8.310 nan 0.000 0.503 117 A N 3.382 126.057 122.820 -0.242 0.000 2.340 117 A HA 0.393 4.713 4.320 0.000 0.000 0.268 117 A C 0.381 177.930 177.584 -0.058 0.000 1.100 117 A CA -0.660 51.285 52.037 -0.154 0.000 0.803 117 A CB 0.330 19.239 19.000 -0.152 0.000 1.043 117 A HN 0.720 nan 8.150 nan 0.000 0.488 118 Q N 0.739 120.456 119.800 -0.139 0.000 2.337 118 Q HA 0.265 4.605 4.340 0.000 0.000 0.270 118 Q C 1.345 177.160 176.000 -0.309 0.000 1.002 118 Q CA 0.245 55.787 55.803 -0.436 0.000 0.888 118 Q CB 0.898 29.374 28.738 -0.437 0.000 1.222 118 Q HN 0.865 nan 8.270 nan 0.000 0.400 119 A N 2.774 125.432 122.820 -0.271 0.000 1.948 119 A HA -0.270 4.050 4.320 0.000 0.000 0.220 119 A C 1.614 179.148 177.584 -0.084 0.000 1.177 119 A CA 2.271 54.227 52.037 -0.134 0.000 0.636 119 A CB -0.905 18.034 19.000 -0.103 0.000 0.815 119 A HN 0.964 nan 8.150 nan 0.000 0.449 120 H N -1.804 117.204 119.070 -0.103 0.000 2.563 120 H HA 0.301 4.857 4.556 0.000 0.000 0.272 120 H C 1.024 176.306 175.328 -0.076 0.000 1.005 120 H CA 1.033 57.033 56.048 -0.080 0.000 1.171 120 H CB -0.328 29.378 29.762 -0.093 0.000 1.351 120 H HN 0.384 nan 8.280 nan 0.000 0.602 121 L N 0.186 121.152 121.223 -0.428 0.000 2.728 121 L HA 0.139 4.479 4.340 0.000 0.000 0.238 121 L C 2.210 179.028 176.870 -0.086 0.000 1.143 121 L CA 0.042 54.671 54.840 -0.351 0.000 0.937 121 L CB 0.022 41.710 42.059 -0.617 0.000 1.225 121 L HN 0.354 nan 8.230 nan 0.000 0.507 122 Q N 1.279 121.081 119.800 0.003 0.000 2.045 122 Q HA -0.287 4.053 4.340 0.000 0.000 0.206 122 Q C 2.290 178.358 176.000 0.113 0.000 0.991 122 Q CA 2.578 58.437 55.803 0.093 0.000 0.851 122 Q CB 0.019 28.791 28.738 0.057 0.000 0.911 122 Q HN 0.564 nan 8.270 nan 0.000 0.418 123 A N -0.035 122.831 122.820 0.077 0.000 1.883 123 A HA -0.253 4.067 4.320 0.000 0.000 0.217 123 A C 1.912 179.556 177.584 0.099 0.000 1.186 123 A CA 1.670 53.754 52.037 0.079 0.000 0.624 123 A CB -1.293 17.745 19.000 0.063 0.000 0.822 123 A HN 0.719 nan 8.150 nan 0.000 0.444 124 Y N -0.785 119.474 120.300 -0.069 0.000 2.053 124 Y HA -0.318 4.232 4.550 0.000 0.000 0.277 124 Y C 2.211 178.120 175.900 0.015 0.000 1.159 124 Y CA 2.361 60.398 58.100 -0.105 0.000 1.125 124 Y CB -0.602 37.663 38.460 -0.326 0.000 0.969 124 Y HN 0.371 nan 8.280 nan 0.000 0.492 125 Y N 0.221 120.671 120.300 0.249 0.000 2.403 125 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 125 Y C 2.583 178.646 175.900 0.272 0.000 1.143 125 Y CA 0.875 59.075 58.100 0.166 0.000 1.257 125 Y CB -1.155 37.269 38.460 -0.059 0.000 0.984 125 Y HN 0.270 nan 8.280 nan 0.000 0.550 126 G N -0.241 108.730 108.800 0.286 0.000 2.422 126 G HA2 -0.191 3.770 3.960 0.000 0.000 0.218 126 G HA3 -0.191 3.770 3.960 0.000 0.000 0.218 126 G C 1.804 176.770 174.900 0.110 0.000 1.140 126 G CA 0.263 45.483 45.100 0.200 0.000 0.775 126 G HN 0.142 nan 8.290 nan 0.000 0.545 127 R N -0.372 120.138 120.500 0.018 0.000 2.341 127 R HA -0.004 4.336 4.340 0.000 0.000 0.213 127 R C 0.576 176.633 176.300 -0.406 0.000 1.082 127 R CA 0.442 56.414 56.100 -0.213 0.000 1.017 127 R CB -0.399 29.686 30.300 -0.358 0.000 0.860 127 R HN 0.599 nan 8.270 nan 0.000 0.473 128 Y N -1.539 118.770 120.300 0.014 0.000 2.612 128 Y HA 0.264 4.815 4.550 0.000 0.000 0.250 128 Y C 1.509 177.401 175.900 -0.013 0.000 1.175 128 Y CA 0.263 58.383 58.100 0.034 0.000 1.205 128 Y CB 0.998 39.555 38.460 0.161 0.000 1.201 128 Y HN 0.200 nan 8.280 nan 0.000 0.532 129 G N -0.272 108.571 108.800 0.072 0.000 2.234 129 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 129 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 129 G C 0.092 174.943 174.900 -0.082 0.000 0.997 129 G CA -0.548 44.518 45.100 -0.056 0.000 0.623 129 G HN 0.160 nan 8.290 nan 0.000 0.514 130 F N 0.890 120.881 119.950 0.069 0.000 2.563 130 F HA 0.492 5.019 4.527 0.000 0.000 0.363 130 F C 0.904 176.728 175.800 0.040 0.000 1.123 130 F CA 0.111 58.135 58.000 0.039 0.000 1.307 130 F CB 1.239 40.258 39.000 0.032 0.000 1.115 130 F HN 0.020 nan 8.300 nan 0.000 0.592 131 V N 2.468 122.495 119.914 0.189 0.000 2.735 131 V HA 0.625 4.745 4.120 0.000 0.000 0.310 131 V C -0.187 175.984 176.094 0.128 0.000 1.061 131 V CA -1.472 60.903 62.300 0.125 0.000 0.913 131 V CB 1.734 33.599 31.823 0.070 0.000 1.005 131 V HN 0.923 nan 8.190 nan 0.000 0.428 132 A N 2.896 125.781 122.820 0.107 0.000 2.524 132 A HA 0.434 4.754 4.320 0.000 0.000 0.250 132 A C 0.769 178.418 177.584 0.108 0.000 1.078 132 A CA 0.501 52.599 52.037 0.102 0.000 0.761 132 A CB 0.368 19.420 19.000 0.087 0.000 1.012 132 A HN 1.625 nan 8.150 nan 0.000 0.500 133 V N 0.507 120.503 119.914 0.137 0.000 3.528 133 V HA 0.304 4.424 4.120 0.000 0.000 0.294 133 V C 0.606 176.781 176.094 0.135 0.000 1.404 133 V CA 0.869 63.252 62.300 0.139 0.000 1.065 133 V CB -1.119 30.812 31.823 0.180 0.000 0.904 133 V HN 1.120 nan 8.190 nan 0.000 0.435 134 T N -2.864 111.783 114.554 0.155 0.000 2.864 134 T HA 0.674 5.024 4.350 0.000 0.000 0.299 134 T C -0.648 174.146 174.700 0.157 0.000 1.166 134 T CA -0.401 61.792 62.100 0.155 0.000 1.007 134 T CB 2.789 71.786 68.868 0.214 0.000 1.219 134 T HN 0.133 nan 8.240 nan 0.000 0.506 135 E N 0.107 120.396 120.200 0.148 0.000 2.376 135 E HA 0.428 4.778 4.350 0.000 0.000 0.254 135 E C -0.133 176.584 176.600 0.195 0.000 1.213 135 E CA -0.486 55.995 56.400 0.135 0.000 0.945 135 E CB 0.897 30.661 29.700 0.108 0.000 1.057 135 E HN 0.698 nan 8.360 nan 0.000 0.479 136 V N 3.039 123.029 119.914 0.128 0.000 2.686 136 V HA 0.398 4.518 4.120 0.000 0.000 0.295 136 V C -1.055 175.126 176.094 0.145 0.000 1.055 136 V CA 0.035 62.380 62.300 0.075 0.000 1.050 136 V CB -0.135 31.694 31.823 0.009 0.000 0.984 136 V HN 0.620 nan 8.190 nan 0.000 0.482 137 Y N 4.052 124.392 120.300 0.067 0.000 2.638 137 Y HA 0.829 5.379 4.550 0.000 0.000 0.339 137 Y C -1.335 174.613 175.900 0.081 0.000 1.084 137 Y CA -1.746 56.389 58.100 0.058 0.000 1.068 137 Y CB 1.263 39.749 38.460 0.043 0.000 1.294 137 Y HN 0.561 nan 8.280 nan 0.000 0.480 138 L N 1.729 123.067 121.223 0.193 0.000 2.325 138 L HA 0.553 4.894 4.340 0.000 0.000 0.278 138 L C -0.719 176.265 176.870 0.190 0.000 1.023 138 L CA -0.540 54.371 54.840 0.119 0.000 0.811 138 L CB 1.713 43.824 42.059 0.087 0.000 1.249 138 L HN 0.864 nan 8.230 nan 0.000 0.431 139 E N 2.422 122.702 120.200 0.133 0.000 2.294 139 E HA 0.224 4.574 4.350 0.000 0.000 0.272 139 E C -1.245 175.375 176.600 0.033 0.000 0.896 139 E CA -0.370 56.074 56.400 0.074 0.000 0.802 139 E CB 0.781 30.456 29.700 -0.042 0.000 1.267 139 E HN 0.649 nan 8.360 nan 0.000 0.406 140 D N 4.227 124.642 120.400 0.024 0.000 2.772 140 D HA -0.197 4.444 4.640 0.000 0.000 0.233 140 D C -0.626 175.686 176.300 0.020 0.000 1.143 140 D CA 1.455 55.462 54.000 0.012 0.000 0.700 140 D CB -0.665 40.104 40.800 -0.052 0.000 1.076 140 D HN 0.836 nan 8.370 nan 0.000 0.430 141 D N -1.767 118.653 120.400 0.034 0.000 3.012 141 D HA -0.241 4.399 4.640 0.000 0.000 0.222 141 D C 0.281 176.593 176.300 0.019 0.000 1.167 141 D CA 1.012 55.029 54.000 0.027 0.000 0.854 141 D CB -1.162 39.650 40.800 0.019 0.000 1.107 141 D HN 0.542 nan 8.370 nan 0.000 0.421 142 I N -0.373 120.220 120.570 0.039 0.000 2.466 142 I HA 0.385 4.555 4.170 0.000 0.000 0.289 142 I C -2.504 173.609 176.117 -0.006 0.000 1.026 142 I CA -2.355 58.944 61.300 -0.001 0.000 1.078 142 I CB 1.912 39.906 38.000 -0.010 0.000 1.249 142 I HN -0.332 nan 8.210 nan 0.000 0.429 143 P HA 0.203 nan 4.420 nan 0.000 0.267 143 P C -1.301 175.789 177.300 -0.350 0.000 1.205 143 P CA 0.399 63.412 63.100 -0.145 0.000 0.765 143 P CB 0.393 32.034 31.700 -0.098 0.000 0.828 144 H N 1.129 119.922 119.070 -0.462 0.000 2.949 144 H HA 0.721 5.277 4.556 0.000 0.000 0.356 144 H C -0.583 174.393 175.328 -0.587 0.000 1.212 144 H CA -0.752 54.975 56.048 -0.536 0.000 1.136 144 H CB 2.145 31.510 29.762 -0.661 0.000 1.869 144 H HN 0.324 nan 8.280 nan 0.000 0.556 145 I N 0.749 121.228 120.570 -0.151 0.000 2.644 145 I HA 0.532 4.702 4.170 0.000 0.000 0.291 145 I C 0.039 176.209 176.117 0.088 0.000 1.180 145 I CA -0.426 60.879 61.300 0.008 0.000 1.040 145 I CB 1.471 39.478 38.000 0.011 0.000 1.255 145 I HN 0.764 nan 8.210 nan 0.000 0.422 149 R N 1.809 122.210 120.500 -0.164 0.000 2.538 149 R HA 0.864 5.204 4.340 0.000 0.000 0.292 149 R C -1.749 174.426 176.300 -0.209 0.000 1.008 149 R CA -0.108 55.760 56.100 -0.388 0.000 0.896 149 R CB 2.220 31.880 30.300 -1.066 0.000 1.187 149 R HN 1.001 nan 8.270 nan 0.000 0.440 150 A N 0.000 122.733 122.820 -0.145 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 150 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486