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 2ohg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTRPIGFLD SGVGGLTVVC ELIRQLPHEK IVYIGDSARA PYGPRPKKQI DATA SEQUENCE KEYTWELVNF LLTQNVKMIV FACNTATAVA WEEVKAALDI PVLGVVLPGA DATA SEQUENCE SAAIKSTTKG QVGVIGTPMT VASDIYRKKI QLLAPSIQVR SLACPKFVPI DATA SEQUENCE VESNEMCSSI AKKIVYDSLA PLVGKIDTLV LGCTHYPLLR PIIQNVMGPS DATA SEQUENCE VKLIDSGAEC VRDISVLLNY FDINGNYHQX AVEHRFFTTA NPEIFQEIAS DATA SEQUENCE IWLKQKINVE HVTL 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 D N 1.284 121.720 120.400 0.061 0.000 2.428 2 D HA 0.316 4.955 4.640 -0.002 0.000 0.221 2 D C 0.371 176.710 176.300 0.065 0.000 1.123 2 D CA 0.359 54.392 54.000 0.056 0.000 0.869 2 D CB 1.136 41.971 40.800 0.059 0.000 1.032 2 D HN 0.626 nan 8.370 nan 0.000 0.506 3 T N 3.026 117.612 114.554 0.054 0.000 3.148 3 T HA 0.070 4.419 4.350 -0.002 0.000 0.253 3 T C 0.924 175.654 174.700 0.049 0.000 1.134 3 T CA 0.031 62.164 62.100 0.056 0.000 1.051 3 T CB 0.043 68.939 68.868 0.046 0.000 0.959 3 T HN 0.280 nan 8.240 nan 0.000 0.525 4 R N 2.494 123.019 120.500 0.042 0.000 2.694 4 R HA 0.242 4.580 4.340 -0.002 0.000 0.268 4 R C -2.349 173.981 176.300 0.049 0.000 1.061 4 R CA -1.258 54.863 56.100 0.035 0.000 1.133 4 R CB 0.161 30.474 30.300 0.021 0.000 1.020 4 R HN 0.290 nan 8.270 nan 0.000 0.475 5 P HA 0.192 nan 4.420 nan 0.000 0.281 5 P C -0.553 176.785 177.300 0.063 0.000 1.264 5 P CA -0.324 62.824 63.100 0.080 0.000 0.824 5 P CB 0.849 32.608 31.700 0.098 0.000 1.092 6 I N 0.645 121.267 120.570 0.088 0.000 2.315 6 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 6 I C 1.162 177.313 176.117 0.058 0.000 1.006 6 I CA -0.280 61.035 61.300 0.025 0.000 1.265 6 I CB 1.038 39.048 38.000 0.017 0.000 1.387 6 I HN 0.349 nan 8.210 nan 0.000 0.475 7 G N 5.765 114.543 108.800 -0.037 0.000 2.400 7 G HA2 0.616 4.575 3.960 -0.002 0.000 0.301 7 G HA3 0.616 4.575 3.960 -0.002 0.000 0.301 7 G C -1.129 173.699 174.900 -0.120 0.000 1.154 7 G CA -0.214 44.911 45.100 0.042 0.000 0.852 7 G HN 0.364 nan 8.290 nan 0.000 0.511 8 F N 0.827 120.771 119.950 -0.011 0.000 2.518 8 F HA 0.458 4.984 4.527 -0.002 0.000 0.323 8 F C -0.123 175.461 175.800 -0.359 0.000 1.129 8 F CA -0.922 57.014 58.000 -0.107 0.000 0.920 8 F CB 2.289 41.304 39.000 0.025 0.000 1.160 8 F HN 0.448 nan 8.300 nan 0.000 0.440 9 L N 1.078 122.187 121.223 -0.191 0.000 2.334 9 L HA 0.970 5.309 4.340 -0.002 0.000 0.276 9 L C -1.166 175.494 176.870 -0.351 0.000 1.014 9 L CA -0.558 54.075 54.840 -0.345 0.000 0.815 9 L CB 1.768 43.588 42.059 -0.399 0.000 1.268 9 L HN 0.499 nan 8.230 nan 0.000 0.428 10 D N 0.200 120.388 120.400 -0.354 0.000 2.663 10 D HA 0.334 4.973 4.640 -0.002 0.000 0.233 10 D C -0.148 175.991 176.300 -0.269 0.000 1.240 10 D CA 0.229 54.080 54.000 -0.248 0.000 0.774 10 D CB 2.039 42.791 40.800 -0.081 0.000 1.443 10 D HN 0.694 nan 8.370 nan 0.000 0.441 11 S N 0.219 115.697 115.700 -0.370 0.000 2.671 11 S HA 0.575 5.044 4.470 -0.002 0.000 0.220 11 S C 0.826 175.349 174.600 -0.127 0.000 0.951 11 S CA 0.399 58.323 58.200 -0.460 0.000 0.932 11 S CB 0.068 62.678 63.200 -0.982 0.000 0.777 11 S HN 0.613 nan 8.310 nan 0.000 0.508 12 G N -0.180 108.618 108.800 -0.004 0.000 2.650 12 G HA2 0.438 4.397 3.960 -0.002 0.000 0.310 12 G HA3 0.438 4.397 3.960 -0.002 0.000 0.310 12 G C -0.314 174.689 174.900 0.171 0.000 1.270 12 G CA -0.026 45.130 45.100 0.094 0.000 0.810 12 G HN 0.147 nan 8.290 nan 0.000 0.493 13 V N 1.019 120.970 119.914 0.062 0.000 3.608 13 V HA 0.236 4.354 4.120 -0.002 0.000 0.269 13 V C 2.398 178.502 176.094 0.016 0.000 1.245 13 V CA 2.150 64.344 62.300 -0.176 0.000 1.138 13 V CB -0.089 31.444 31.823 -0.482 0.000 0.841 13 V HN 0.963 nan 8.190 nan 0.000 0.451 14 G N 0.436 109.336 108.800 0.167 0.000 2.440 14 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 14 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 14 G C 1.582 176.540 174.900 0.097 0.000 1.154 14 G CA 0.802 45.948 45.100 0.076 0.000 0.767 14 G HN 0.618 nan 8.290 nan 0.000 0.552 15 G N 0.763 109.709 108.800 0.244 0.000 2.516 15 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.221 15 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.221 15 G C 1.680 176.684 174.900 0.173 0.000 1.107 15 G CA 0.594 45.882 45.100 0.314 0.000 0.747 15 G HN 0.455 nan 8.290 nan 0.000 0.567 16 L N 1.224 122.439 121.223 -0.013 0.000 2.265 16 L HA -0.098 4.241 4.340 -0.002 0.000 0.215 16 L C 3.195 180.021 176.870 -0.072 0.000 1.117 16 L CA 1.530 56.263 54.840 -0.179 0.000 0.782 16 L CB -0.683 41.279 42.059 -0.161 0.000 0.914 16 L HN 0.405 nan 8.230 nan 0.000 0.441 17 T N -3.972 110.496 114.554 -0.142 0.000 2.951 17 T HA -0.069 4.280 4.350 -0.002 0.000 0.268 17 T C 1.751 176.364 174.700 -0.146 0.000 1.073 17 T CA 0.824 62.760 62.100 -0.274 0.000 1.134 17 T CB -0.439 68.162 68.868 -0.445 0.000 0.884 17 T HN 0.117 nan 8.240 nan 0.000 0.479 18 V N 1.366 121.232 119.914 -0.079 0.000 2.453 18 V HA -0.076 4.043 4.120 -0.002 0.000 0.247 18 V C 2.886 178.932 176.094 -0.080 0.000 1.048 18 V CA 0.935 63.236 62.300 0.001 0.000 1.049 18 V CB -0.666 31.253 31.823 0.161 0.000 0.672 18 V HN 0.363 nan 8.190 nan 0.000 0.457 19 V N -1.022 118.727 119.914 -0.275 0.000 2.407 19 V HA -0.294 3.824 4.120 -0.002 0.000 0.248 19 V C 2.537 178.538 176.094 -0.154 0.000 1.055 19 V CA 2.146 64.223 62.300 -0.372 0.000 1.049 19 V CB -0.831 30.756 31.823 -0.394 0.000 0.662 19 V HN 0.632 nan 8.190 nan 0.000 0.455 20 C N -0.347 118.890 119.300 -0.106 0.000 2.429 20 C HA -0.129 4.330 4.460 -0.002 0.000 0.277 20 C C 2.844 177.812 174.990 -0.038 0.000 1.262 20 C CA 1.338 60.321 59.018 -0.059 0.000 1.733 20 C CB -0.651 27.047 27.740 -0.069 0.000 2.010 20 C HN 0.632 nan 8.230 nan 0.000 0.483 21 E N 0.731 120.910 120.200 -0.035 0.000 2.051 21 E HA -0.165 4.183 4.350 -0.002 0.000 0.192 21 E C 1.901 178.517 176.600 0.026 0.000 0.991 21 E CA 0.947 57.346 56.400 -0.002 0.000 0.799 21 E CB -0.502 29.204 29.700 0.010 0.000 0.748 21 E HN 0.444 nan 8.360 nan 0.000 0.449 22 L N 0.393 121.638 121.223 0.038 0.000 2.012 22 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 22 L C 2.190 179.075 176.870 0.025 0.000 1.073 22 L CA 1.702 56.582 54.840 0.066 0.000 0.748 22 L CB -0.570 41.571 42.059 0.137 0.000 0.891 22 L HN 0.258 nan 8.230 nan 0.000 0.431 23 I N -0.864 119.702 120.570 -0.006 0.000 2.208 23 I HA -0.331 3.837 4.170 -0.002 0.000 0.245 23 I C 2.742 178.882 176.117 0.037 0.000 1.097 23 I CA 1.438 62.746 61.300 0.013 0.000 1.363 23 I CB -0.330 37.678 38.000 0.013 0.000 1.051 23 I HN 0.301 nan 8.210 nan 0.000 0.413 24 R N 0.316 120.834 120.500 0.029 0.000 2.070 24 R HA -0.188 4.151 4.340 -0.002 0.000 0.233 24 R C 2.402 178.734 176.300 0.054 0.000 1.137 24 R CA 1.452 57.574 56.100 0.036 0.000 0.945 24 R CB 0.030 30.343 30.300 0.022 0.000 0.845 24 R HN 0.302 nan 8.270 nan 0.000 0.430 25 Q N -0.212 119.623 119.800 0.057 0.000 2.123 25 Q HA 0.048 4.387 4.340 -0.002 0.000 0.196 25 Q C 0.486 176.548 176.000 0.104 0.000 0.958 25 Q CA 0.975 56.825 55.803 0.079 0.000 0.841 25 Q CB 0.455 29.238 28.738 0.074 0.000 0.915 25 Q HN 0.320 nan 8.270 nan 0.000 0.455 26 L N 1.350 122.607 121.223 0.056 0.000 2.556 26 L HA 0.257 4.595 4.340 -0.002 0.000 0.243 26 L C -1.906 174.889 176.870 -0.124 0.000 1.331 26 L CA -1.325 53.495 54.840 -0.035 0.000 0.927 26 L CB 1.466 43.456 42.059 -0.114 0.000 1.219 26 L HN -0.084 nan 8.230 nan 0.000 0.490 27 P HA -0.224 nan 4.420 nan 0.000 0.217 27 P C 1.274 178.615 177.300 0.068 0.000 1.151 27 P CA 1.464 64.611 63.100 0.077 0.000 0.849 27 P CB -0.066 31.697 31.700 0.104 0.000 0.787 28 H N -2.276 116.817 119.070 0.039 0.000 2.556 28 H HA 0.155 4.709 4.556 -0.002 0.000 0.268 28 H C 0.119 175.500 175.328 0.088 0.000 0.996 28 H CA 0.450 56.516 56.048 0.031 0.000 1.157 28 H CB -0.354 29.390 29.762 -0.030 0.000 1.355 28 H HN 0.129 nan 8.280 nan 0.000 0.597 29 E N 2.107 122.181 120.200 -0.211 0.000 2.197 29 E HA 0.247 4.596 4.350 -0.002 0.000 0.281 29 E C -0.042 176.649 176.600 0.152 0.000 0.995 29 E CA -0.562 55.808 56.400 -0.051 0.000 0.808 29 E CB 2.102 31.733 29.700 -0.115 0.000 1.093 29 E HN 0.325 nan 8.360 nan 0.000 0.394 30 K N 2.290 122.785 120.400 0.158 0.000 2.295 30 K HA 0.360 4.678 4.320 -0.002 0.000 0.270 30 K C 0.178 176.937 176.600 0.266 0.000 1.011 30 K CA -0.106 56.330 56.287 0.249 0.000 0.953 30 K CB 0.749 33.330 32.500 0.134 0.000 0.956 30 K HN 0.381 nan 8.250 nan 0.000 0.477 31 I N 1.725 122.516 120.570 0.368 0.000 2.545 31 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 31 I C -0.870 175.302 176.117 0.092 0.000 1.040 31 I CA -1.079 60.310 61.300 0.149 0.000 1.068 31 I CB 2.205 40.093 38.000 -0.186 0.000 1.251 31 I HN 0.157 nan 8.210 nan 0.000 0.424 32 V N 6.055 126.083 119.914 0.190 0.000 2.483 32 V HA 0.344 4.463 4.120 -0.002 0.000 0.297 32 V C -1.350 174.951 176.094 0.346 0.000 1.027 32 V CA -0.686 61.747 62.300 0.221 0.000 0.855 32 V CB 1.807 33.760 31.823 0.218 0.000 0.995 32 V HN 0.506 nan 8.190 nan 0.000 0.424 33 Y N 5.519 125.934 120.300 0.191 0.000 2.364 33 Y HA 0.749 5.298 4.550 -0.002 0.000 0.340 33 Y C -0.701 175.421 175.900 0.370 0.000 0.975 33 Y CA -0.849 57.419 58.100 0.279 0.000 1.089 33 Y CB 1.824 40.428 38.460 0.240 0.000 1.192 33 Y HN 0.617 nan 8.280 nan 0.000 0.454 34 I N 5.799 126.341 120.570 -0.047 0.000 2.382 34 I HA 0.616 4.785 4.170 -0.002 0.000 0.285 34 I C -0.457 175.545 176.117 -0.190 0.000 1.007 34 I CA -0.237 61.021 61.300 -0.070 0.000 1.142 34 I CB 1.085 38.940 38.000 -0.242 0.000 1.289 34 I HN 0.709 nan 8.210 nan 0.000 0.453 35 G N 4.699 113.575 108.800 0.127 0.000 2.368 35 G HA2 0.322 4.281 3.960 -0.002 0.000 0.320 35 G HA3 0.322 4.281 3.960 -0.002 0.000 0.320 35 G C -0.872 174.059 174.900 0.052 0.000 1.158 35 G CA -0.396 44.816 45.100 0.186 0.000 0.912 35 G HN 0.566 nan 8.290 nan 0.000 0.456 36 D N 2.034 122.421 120.400 -0.023 0.000 2.638 36 D HA 0.261 4.900 4.640 -0.002 0.000 0.245 36 D C 1.462 177.789 176.300 0.045 0.000 1.176 36 D CA -0.246 53.746 54.000 -0.014 0.000 0.996 36 D CB 0.562 41.376 40.800 0.023 0.000 1.012 36 D HN 0.141 nan 8.370 nan 0.000 0.515 37 S N 0.611 116.343 115.700 0.054 0.000 2.355 37 S HA -0.139 4.330 4.470 -0.002 0.000 0.222 37 S C 2.154 176.802 174.600 0.080 0.000 1.031 37 S CA 0.987 59.232 58.200 0.075 0.000 0.993 37 S CB -0.079 63.171 63.200 0.083 0.000 0.859 37 S HN 0.617 nan 8.310 nan 0.000 0.453 38 A N 1.767 124.615 122.820 0.047 0.000 1.940 38 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 38 A C 1.728 179.364 177.584 0.087 0.000 1.190 38 A CA 1.631 53.699 52.037 0.052 0.000 0.647 38 A CB -0.383 18.627 19.000 0.016 0.000 0.821 38 A HN 0.529 nan 8.150 nan 0.000 0.457 39 R N -1.864 118.713 120.500 0.128 0.000 2.767 39 R HA 0.531 4.869 4.340 -0.002 0.000 0.377 39 R C 0.633 177.167 176.300 0.391 0.000 1.151 39 R CA 0.362 56.609 56.100 0.245 0.000 1.046 39 R CB -0.067 30.379 30.300 0.243 0.000 1.404 39 R HN 0.744 nan 8.270 nan 0.000 0.580 40 A N 1.570 124.538 122.820 0.246 0.000 5.327 40 A HA -0.199 4.119 4.320 -0.002 0.000 0.280 40 A C -2.110 175.602 177.584 0.213 0.000 2.126 40 A CA -0.344 51.805 52.037 0.186 0.000 0.716 40 A CB -2.017 17.079 19.000 0.159 0.000 1.154 40 A HN 0.304 nan 8.150 nan 0.000 0.349 41 P HA 0.546 nan 4.420 nan 0.000 0.286 41 P C -0.005 177.468 177.300 0.288 0.000 1.321 41 P CA 0.135 63.349 63.100 0.190 0.000 0.790 41 P CB 0.077 31.845 31.700 0.113 0.000 0.897 42 Y N 1.522 121.853 120.300 0.053 0.000 2.337 42 Y HA -0.094 4.455 4.550 -0.002 0.000 0.293 42 Y C 2.545 178.446 175.900 0.003 0.000 1.123 42 Y CA 0.689 58.809 58.100 0.034 0.000 1.201 42 Y CB -0.184 38.305 38.460 0.048 0.000 1.011 42 Y HN 0.439 nan 8.280 nan 0.000 0.545 43 G N 1.077 109.978 108.800 0.168 0.000 2.440 43 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.218 43 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.218 43 G C -0.802 174.124 174.900 0.042 0.000 1.154 43 G CA 0.734 45.890 45.100 0.092 0.000 0.767 43 G HN 0.303 nan 8.290 nan 0.000 0.552 44 P HA 0.186 nan 4.420 nan 0.000 0.262 44 P C 0.439 177.726 177.300 -0.022 0.000 1.304 44 P CA -0.188 62.917 63.100 0.009 0.000 0.859 44 P CB 0.333 32.044 31.700 0.019 0.000 1.310 45 R N 0.918 121.385 120.500 -0.055 0.000 2.583 45 R HA 0.442 4.781 4.340 -0.002 0.000 0.268 45 R C -2.240 173.992 176.300 -0.113 0.000 1.101 45 R CA -1.774 54.249 56.100 -0.128 0.000 1.180 45 R CB -0.694 29.442 30.300 -0.275 0.000 1.128 45 R HN 0.007 nan 8.270 nan 0.000 0.568 46 P HA 0.128 nan 4.420 nan 0.000 0.278 46 P C -0.255 176.985 177.300 -0.099 0.000 1.238 46 P CA -0.355 62.690 63.100 -0.092 0.000 0.794 46 P CB 0.816 32.466 31.700 -0.084 0.000 0.955 47 K N 1.661 122.030 120.400 -0.052 0.000 2.015 47 K HA -0.242 4.076 4.320 -0.002 0.000 0.216 47 K C 1.703 178.282 176.600 -0.035 0.000 1.052 47 K CA 1.932 58.202 56.287 -0.030 0.000 0.937 47 K CB -0.298 32.202 32.500 -0.000 0.000 0.719 47 K HN 0.404 nan 8.250 nan 0.000 0.446 48 K N 0.842 121.227 120.400 -0.026 0.000 2.052 48 K HA -0.305 4.013 4.320 -0.002 0.000 0.215 48 K C 2.374 178.948 176.600 -0.043 0.000 1.053 48 K CA 2.187 58.467 56.287 -0.012 0.000 0.934 48 K CB -0.193 32.300 32.500 -0.012 0.000 0.717 48 K HN 0.284 nan 8.250 nan 0.000 0.450 49 Q N 0.943 120.664 119.800 -0.131 0.000 2.167 49 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 49 Q C 1.899 177.640 176.000 -0.432 0.000 0.970 49 Q CA 1.143 56.783 55.803 -0.272 0.000 0.855 49 Q CB 0.038 28.543 28.738 -0.389 0.000 0.911 49 Q HN 0.355 nan 8.270 nan 0.000 0.438 50 I N 0.374 120.750 120.570 -0.324 0.000 2.353 50 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 50 I C 2.173 178.268 176.117 -0.037 0.000 1.119 50 I CA 0.989 62.114 61.300 -0.292 0.000 1.417 50 I CB -0.214 37.696 38.000 -0.151 0.000 1.078 50 I HN 0.170 nan 8.210 nan 0.000 0.421 51 K N 0.656 121.084 120.400 0.045 0.000 2.097 51 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 51 K C 2.011 178.792 176.600 0.301 0.000 1.049 51 K CA 1.038 57.432 56.287 0.179 0.000 0.933 51 K CB -0.061 32.573 32.500 0.223 0.000 0.717 51 K HN 0.292 nan 8.250 nan 0.000 0.442 52 E N 0.501 120.838 120.200 0.228 0.000 2.023 52 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 52 E C 2.121 178.941 176.600 0.367 0.000 1.003 52 E CA 1.480 58.051 56.400 0.286 0.000 0.809 52 E CB -0.528 29.310 29.700 0.230 0.000 0.755 52 E HN 0.311 nan 8.360 nan 0.000 0.449 53 Y N 1.812 122.126 120.300 0.023 0.000 2.114 53 Y HA -0.202 4.346 4.550 -0.002 0.000 0.282 53 Y C 2.810 178.763 175.900 0.089 0.000 1.165 53 Y CA 1.371 59.472 58.100 0.001 0.000 1.148 53 Y CB -1.344 36.973 38.460 -0.238 0.000 0.972 53 Y HN 0.053 nan 8.280 nan 0.000 0.504 54 T N -1.071 113.638 114.554 0.259 0.000 2.652 54 T HA -0.270 4.078 4.350 -0.002 0.000 0.267 54 T C 1.722 176.425 174.700 0.004 0.000 1.039 54 T CA 1.739 63.889 62.100 0.084 0.000 1.153 54 T CB -0.812 68.061 68.868 0.007 0.000 0.863 54 T HN 0.460 nan 8.240 nan 0.000 0.428 55 W N 1.655 123.020 121.300 0.109 0.000 2.342 55 W HA -0.099 4.560 4.660 -0.002 0.000 0.297 55 W C 2.505 179.060 176.519 0.059 0.000 1.213 55 W CA 0.863 58.257 57.345 0.081 0.000 1.251 55 W CB -0.173 29.331 29.460 0.073 0.000 1.136 55 W HN 0.401 nan 8.180 nan 0.000 0.526 56 E N 0.024 120.394 120.200 0.284 0.000 2.058 56 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 56 E C 2.092 178.766 176.600 0.123 0.000 0.997 56 E CA 1.507 58.007 56.400 0.168 0.000 0.801 56 E CB -0.599 29.149 29.700 0.080 0.000 0.746 56 E HN 0.323 nan 8.360 nan 0.000 0.450 57 L N 0.416 121.676 121.223 0.062 0.000 2.141 57 L HA -0.153 4.185 4.340 -0.002 0.000 0.209 57 L C 2.422 179.311 176.870 0.032 0.000 1.094 57 L CA 0.571 55.406 54.840 -0.008 0.000 0.763 57 L CB -0.273 41.728 42.059 -0.097 0.000 0.908 57 L HN 0.064 nan 8.230 nan 0.000 0.437 58 V N 0.026 119.950 119.914 0.017 0.000 2.379 58 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 58 V C 1.986 178.156 176.094 0.126 0.000 1.044 58 V CA 1.896 64.210 62.300 0.023 0.000 1.036 58 V CB -0.635 31.147 31.823 -0.068 0.000 0.664 58 V HN 0.505 nan 8.190 nan 0.000 0.453 59 N N -0.503 118.318 118.700 0.202 0.000 2.188 59 N HA -0.180 4.559 4.740 -0.002 0.000 0.184 59 N C 1.823 177.391 175.510 0.096 0.000 1.018 59 N CA 1.334 54.483 53.050 0.164 0.000 0.858 59 N CB -0.192 38.400 38.487 0.176 0.000 0.989 59 N HN 0.518 nan 8.380 nan 0.000 0.426 60 F N 1.528 121.457 119.950 -0.035 0.000 2.134 60 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 60 F C 1.873 177.593 175.800 -0.134 0.000 1.097 60 F CA 0.922 58.859 58.000 -0.105 0.000 1.264 60 F CB -0.182 38.731 39.000 -0.145 0.000 1.001 60 F HN -0.070 nan 8.300 nan 0.000 0.479 61 L N 0.444 121.716 121.223 0.082 0.000 2.083 61 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 61 L C 2.288 179.090 176.870 -0.113 0.000 1.083 61 L CA 1.522 56.346 54.840 -0.027 0.000 0.752 61 L CB -1.220 40.864 42.059 0.042 0.000 0.899 61 L HN 0.253 nan 8.230 nan 0.000 0.433 62 L N -0.899 120.286 121.223 -0.064 0.000 2.083 62 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 62 L C 2.051 178.852 176.870 -0.115 0.000 1.083 62 L CA 1.696 56.503 54.840 -0.056 0.000 0.752 62 L CB -0.859 41.202 42.059 0.003 0.000 0.899 62 L HN 0.425 nan 8.230 nan 0.000 0.433 63 T N -4.070 110.370 114.554 -0.190 0.000 3.284 63 T HA -0.023 4.325 4.350 -0.002 0.000 0.252 63 T C 1.339 175.847 174.700 -0.320 0.000 1.144 63 T CA 0.190 62.151 62.100 -0.231 0.000 1.021 63 T CB 0.064 68.784 68.868 -0.247 0.000 0.984 63 T HN 0.211 nan 8.240 nan 0.000 0.545 64 Q N 1.114 120.719 119.800 -0.324 0.000 2.219 64 Q HA 0.232 4.571 4.340 -0.002 0.000 0.209 64 Q C 0.397 176.327 176.000 -0.117 0.000 0.854 64 Q CA -0.094 55.559 55.803 -0.250 0.000 0.960 64 Q CB 0.030 28.593 28.738 -0.291 0.000 1.116 64 Q HN 0.638 nan 8.270 nan 0.000 0.500 65 N N 0.392 119.033 118.700 -0.099 0.000 2.740 65 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 65 N C -0.474 175.016 175.510 -0.033 0.000 1.062 65 N CA 0.676 53.694 53.050 -0.054 0.000 0.704 65 N CB -1.413 37.050 38.487 -0.040 0.000 0.968 65 N HN 0.175 nan 8.380 nan 0.000 0.547 66 V N -1.149 118.743 119.914 -0.037 0.000 2.715 66 V HA 0.236 4.354 4.120 -0.002 0.000 0.299 66 V C 1.560 177.641 176.094 -0.022 0.000 1.054 66 V CA 0.507 62.795 62.300 -0.018 0.000 1.077 66 V CB 1.545 33.356 31.823 -0.020 0.000 0.972 66 V HN 0.416 nan 8.190 nan 0.000 0.484 67 K N 3.754 124.145 120.400 -0.015 0.000 2.404 67 K HA 0.427 4.746 4.320 -0.002 0.000 0.194 67 K C 0.130 176.702 176.600 -0.046 0.000 1.023 67 K CA 0.052 56.326 56.287 -0.023 0.000 1.094 67 K CB 0.382 32.883 32.500 0.002 0.000 0.841 67 K HN 0.803 nan 8.250 nan 0.000 0.523 68 M N 0.822 120.391 119.600 -0.052 0.000 2.449 68 M HA 0.356 4.835 4.480 -0.002 0.000 0.291 68 M C -2.180 174.065 176.300 -0.092 0.000 1.148 68 M CA -0.649 54.608 55.300 -0.073 0.000 0.925 68 M CB 1.819 34.383 32.600 -0.062 0.000 1.767 68 M HN 0.016 nan 8.290 nan 0.000 0.503 69 I N 3.940 124.468 120.570 -0.071 0.000 2.433 69 I HA 0.581 4.750 4.170 -0.002 0.000 0.292 69 I C -0.990 175.102 176.117 -0.042 0.000 1.001 69 I CA -1.042 60.222 61.300 -0.059 0.000 1.119 69 I CB 2.197 40.220 38.000 0.039 0.000 1.289 69 I HN 0.418 nan 8.210 nan 0.000 0.438 70 V N 6.514 126.317 119.914 -0.184 0.000 2.409 70 V HA 0.355 4.474 4.120 -0.002 0.000 0.291 70 V C -0.396 175.770 176.094 0.119 0.000 1.020 70 V CA -0.554 61.674 62.300 -0.119 0.000 0.848 70 V CB 1.452 32.944 31.823 -0.553 0.000 0.990 70 V HN 0.419 nan 8.190 nan 0.000 0.430 71 F N 2.999 122.924 119.950 -0.041 0.000 2.445 71 F HA 0.452 4.978 4.527 -0.002 0.000 0.359 71 F C 1.144 176.936 175.800 -0.015 0.000 1.101 71 F CA -0.151 57.834 58.000 -0.025 0.000 1.177 71 F CB 1.605 40.590 39.000 -0.025 0.000 1.110 71 F HN 0.620 nan 8.300 nan 0.000 0.522 72 A N 2.714 125.608 122.820 0.123 0.000 2.197 72 A HA 0.051 4.370 4.320 -0.002 0.000 0.210 72 A C 0.463 178.084 177.584 0.060 0.000 1.180 72 A CA -0.020 52.091 52.037 0.124 0.000 0.846 72 A CB -0.177 18.933 19.000 0.183 0.000 0.884 72 A HN 0.684 nan 8.150 nan 0.000 0.487 73 C N 1.425 120.728 119.300 0.006 0.000 2.373 73 C HA 0.373 4.832 4.460 -0.002 0.000 0.354 73 C C 1.221 176.234 174.990 0.040 0.000 1.249 73 C CA -0.739 58.263 59.018 -0.027 0.000 1.784 73 C CB -1.089 26.549 27.740 -0.170 0.000 2.408 73 C HN 0.546 nan 8.230 nan 0.000 0.542 74 N N 2.862 121.576 118.700 0.025 0.000 2.223 74 N HA -0.095 4.643 4.740 -0.002 0.000 0.185 74 N C 1.768 177.304 175.510 0.043 0.000 1.016 74 N CA 1.799 54.855 53.050 0.009 0.000 0.863 74 N CB -0.164 38.330 38.487 0.010 0.000 0.983 74 N HN 0.789 nan 8.380 nan 0.000 0.429 75 T N 0.529 115.128 114.554 0.075 0.000 2.770 75 T HA 0.008 4.356 4.350 -0.002 0.000 0.263 75 T C 1.976 176.787 174.700 0.184 0.000 1.039 75 T CA 1.270 63.445 62.100 0.125 0.000 1.142 75 T CB -0.363 68.612 68.868 0.178 0.000 0.868 75 T HN 0.315 nan 8.240 nan 0.000 0.435 76 A N 1.403 124.355 122.820 0.220 0.000 1.933 76 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 76 A C 2.525 180.369 177.584 0.433 0.000 1.175 76 A CA 2.084 54.301 52.037 0.300 0.000 0.628 76 A CB -1.247 17.826 19.000 0.122 0.000 0.814 76 A HN 0.484 nan 8.150 nan 0.000 0.444 77 T N 0.323 115.101 114.554 0.373 0.000 2.737 77 T HA -0.007 4.342 4.350 -0.002 0.000 0.265 77 T C 2.252 177.017 174.700 0.108 0.000 1.038 77 T CA 1.553 63.782 62.100 0.214 0.000 1.144 77 T CB -0.507 68.338 68.868 -0.039 0.000 0.866 77 T HN 0.607 nan 8.240 nan 0.000 0.434 78 A N 0.595 123.457 122.820 0.070 0.000 1.940 78 A HA -0.052 4.266 4.320 -0.002 0.000 0.219 78 A C 2.453 180.092 177.584 0.091 0.000 1.176 78 A CA 1.526 53.592 52.037 0.048 0.000 0.631 78 A CB -0.678 18.341 19.000 0.032 0.000 0.814 78 A HN 0.393 nan 8.150 nan 0.000 0.446 79 V N -2.536 117.453 119.914 0.126 0.000 3.085 79 V HA 0.258 4.377 4.120 -0.002 0.000 0.245 79 V C 2.275 178.440 176.094 0.119 0.000 1.114 79 V CA 1.378 63.743 62.300 0.109 0.000 1.108 79 V CB 0.354 32.238 31.823 0.101 0.000 0.798 79 V HN 0.607 nan 8.190 nan 0.000 0.471 80 A N -1.846 121.073 122.820 0.165 0.000 1.975 80 A HA 0.064 4.383 4.320 -0.002 0.000 0.197 80 A C 1.587 179.187 177.584 0.026 0.000 1.537 80 A CA 0.484 52.596 52.037 0.124 0.000 0.972 80 A CB -0.738 18.363 19.000 0.168 0.000 1.019 80 A HN 0.460 nan 8.150 nan 0.000 0.488 81 W N 2.883 124.029 121.300 -0.257 0.000 2.262 81 W HA -0.400 4.258 4.660 -0.002 0.000 0.331 81 W C 2.049 178.303 176.519 -0.441 0.000 1.315 81 W CA 3.209 60.090 57.345 -0.773 0.000 1.302 81 W CB -0.243 28.751 29.460 -0.777 0.000 1.128 81 W HN 0.575 nan 8.180 nan 0.000 0.482 82 E N -0.701 119.241 120.200 -0.429 0.000 2.153 82 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 82 E C 2.043 178.406 176.600 -0.396 0.000 0.988 82 E CA 1.539 57.558 56.400 -0.635 0.000 0.811 82 E CB -0.964 28.557 29.700 -0.298 0.000 0.746 82 E HN 0.638 nan 8.360 nan 0.000 0.466 83 E N 1.277 121.358 120.200 -0.199 0.000 2.028 83 E HA -0.147 4.201 4.350 -0.002 0.000 0.191 83 E C 2.264 178.846 176.600 -0.029 0.000 0.988 83 E CA 1.241 57.615 56.400 -0.043 0.000 0.799 83 E CB 0.143 29.902 29.700 0.098 0.000 0.755 83 E HN 0.173 nan 8.360 nan 0.000 0.447 84 V N 1.782 121.588 119.914 -0.180 0.000 2.343 84 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 84 V C 2.582 178.555 176.094 -0.201 0.000 1.051 84 V CA 2.222 64.356 62.300 -0.276 0.000 1.036 84 V CB -0.576 30.965 31.823 -0.470 0.000 0.654 84 V HN 0.310 nan 8.190 nan 0.000 0.451 85 K N 0.385 120.542 120.400 -0.405 0.000 2.063 85 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 85 K C 2.089 178.534 176.600 -0.258 0.000 1.048 85 K CA 1.719 57.751 56.287 -0.425 0.000 0.928 85 K CB -0.328 31.680 32.500 -0.821 0.000 0.713 85 K HN 0.437 nan 8.250 nan 0.000 0.442 86 A N 0.579 123.267 122.820 -0.221 0.000 1.968 86 A HA 0.020 4.338 4.320 -0.002 0.000 0.217 86 A C 2.214 179.779 177.584 -0.033 0.000 1.169 86 A CA 1.505 53.470 52.037 -0.120 0.000 0.638 86 A CB -0.519 18.421 19.000 -0.100 0.000 0.812 86 A HN 0.475 nan 8.150 nan 0.000 0.446 87 A N -1.203 121.642 122.820 0.042 0.000 2.016 87 A HA 0.392 4.711 4.320 -0.002 0.000 0.217 87 A C 0.778 178.419 177.584 0.094 0.000 1.162 87 A CA 0.449 52.560 52.037 0.122 0.000 0.662 87 A CB -0.237 18.967 19.000 0.340 0.000 0.812 87 A HN 0.358 nan 8.150 nan 0.000 0.450 88 L N -0.365 120.890 121.223 0.053 0.000 2.399 88 L HA 0.355 4.693 4.340 -0.002 0.000 0.265 88 L C 0.665 177.514 176.870 -0.036 0.000 1.089 88 L CA 0.164 55.018 54.840 0.022 0.000 0.802 88 L CB 0.818 42.884 42.059 0.012 0.000 1.180 88 L HN 0.120 nan 8.230 nan 0.000 0.454 89 D N -0.036 120.339 120.400 -0.042 0.000 2.301 89 D HA 0.125 4.764 4.640 -0.002 0.000 0.206 89 D C 0.570 176.785 176.300 -0.142 0.000 0.979 89 D CA 0.484 54.440 54.000 -0.073 0.000 0.874 89 D CB 0.169 40.940 40.800 -0.048 0.000 0.968 89 D HN 0.456 nan 8.370 nan 0.000 0.510 90 I N -1.169 119.322 120.570 -0.133 0.000 2.764 90 I HA 0.378 4.547 4.170 -0.002 0.000 0.294 90 I C -2.328 173.648 176.117 -0.236 0.000 1.045 90 I CA -2.195 58.989 61.300 -0.193 0.000 1.340 90 I CB 0.285 38.215 38.000 -0.116 0.000 1.436 90 I HN -0.329 nan 8.210 nan 0.000 0.567 91 P HA 0.163 nan 4.420 nan 0.000 0.268 91 P C -0.967 176.276 177.300 -0.095 0.000 1.204 91 P CA -0.056 62.896 63.100 -0.247 0.000 0.768 91 P CB 0.801 32.373 31.700 -0.214 0.000 0.842 92 V N 4.804 124.690 119.914 -0.047 0.000 2.482 92 V HA 0.448 4.566 4.120 -0.002 0.000 0.295 92 V C 0.132 176.336 176.094 0.183 0.000 1.026 92 V CA -0.450 61.864 62.300 0.024 0.000 0.856 92 V CB 1.103 32.873 31.823 -0.088 0.000 1.001 92 V HN 0.361 nan 8.190 nan 0.000 0.424 93 L N 2.991 124.348 121.223 0.222 0.000 2.303 93 L HA 1.145 5.484 4.340 -0.002 0.000 0.256 93 L C 0.167 177.067 176.870 0.050 0.000 1.034 93 L CA -0.685 54.304 54.840 0.248 0.000 0.832 93 L CB 2.116 44.242 42.059 0.113 0.000 1.403 93 L HN 0.602 nan 8.230 nan 0.000 0.419 94 G N -0.629 108.010 108.800 -0.267 0.000 2.714 94 G HA2 0.521 4.479 3.960 -0.002 0.000 0.292 94 G HA3 0.521 4.479 3.960 -0.002 0.000 0.292 94 G C 0.309 175.075 174.900 -0.223 0.000 1.308 94 G CA -0.075 44.826 45.100 -0.332 0.000 0.964 94 G HN 0.892 nan 8.290 nan 0.000 0.484 95 V N -1.499 118.331 119.914 -0.140 0.000 3.174 95 V HA 0.061 4.180 4.120 -0.002 0.000 0.254 95 V C 2.234 178.260 176.094 -0.114 0.000 1.120 95 V CA 1.323 63.584 62.300 -0.064 0.000 1.114 95 V CB -0.405 31.437 31.823 0.032 0.000 0.756 95 V HN 0.384 nan 8.190 nan 0.000 0.467 96 V N 0.398 120.137 119.914 -0.292 0.000 2.220 96 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 96 V C 2.650 178.531 176.094 -0.355 0.000 1.049 96 V CA 2.511 64.505 62.300 -0.510 0.000 1.003 96 V CB -0.715 30.647 31.823 -0.768 0.000 0.634 96 V HN 0.510 nan 8.190 nan 0.000 0.444 97 L N 1.069 122.055 121.223 -0.395 0.000 1.997 97 L HA -0.140 4.199 4.340 -0.002 0.000 0.216 97 L C 0.344 177.147 176.870 -0.111 0.000 1.074 97 L CA 2.914 57.600 54.840 -0.257 0.000 0.763 97 L CB -2.405 39.476 42.059 -0.297 0.000 0.890 97 L HN 0.336 nan 8.230 nan 0.000 0.434 98 P HA -0.100 nan 4.420 nan 0.000 0.218 98 P C 1.618 178.935 177.300 0.028 0.000 1.149 98 P CA 1.678 64.768 63.100 -0.017 0.000 0.817 98 P CB -0.246 31.449 31.700 -0.008 0.000 0.785 99 G N 0.569 109.414 108.800 0.074 0.000 2.404 99 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 99 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 99 G C 1.812 176.810 174.900 0.162 0.000 1.174 99 G CA 1.072 46.271 45.100 0.165 0.000 0.780 99 G HN 0.335 nan 8.290 nan 0.000 0.537 100 A N 0.766 123.691 122.820 0.175 0.000 1.851 100 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 100 A C 2.647 180.267 177.584 0.061 0.000 1.195 100 A CA 2.533 54.651 52.037 0.134 0.000 0.622 100 A CB -1.169 17.867 19.000 0.061 0.000 0.831 100 A HN 0.446 nan 8.150 nan 0.000 0.444 101 S N -0.525 115.192 115.700 0.029 0.000 2.387 101 S HA -0.138 4.331 4.470 -0.002 0.000 0.230 101 S C 2.117 176.730 174.600 0.021 0.000 1.035 101 S CA 1.848 60.058 58.200 0.017 0.000 1.014 101 S CB -0.517 62.686 63.200 0.005 0.000 0.836 101 S HN 0.867 nan 8.310 nan 0.000 0.466 102 A N 1.197 124.033 122.820 0.027 0.000 1.898 102 A HA 0.249 4.568 4.320 -0.002 0.000 0.216 102 A C 2.489 180.085 177.584 0.021 0.000 1.181 102 A CA 1.782 53.833 52.037 0.023 0.000 0.620 102 A CB -1.420 17.596 19.000 0.025 0.000 0.819 102 A HN 0.755 nan 8.150 nan 0.000 0.442 103 A N 0.248 123.084 122.820 0.027 0.000 1.883 103 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 103 A C 2.130 179.724 177.584 0.016 0.000 1.186 103 A CA 1.670 53.719 52.037 0.019 0.000 0.624 103 A CB -0.711 18.304 19.000 0.025 0.000 0.822 103 A HN 0.516 nan 8.150 nan 0.000 0.444 104 I N -0.447 120.136 120.570 0.021 0.000 2.099 104 I HA -0.317 3.852 4.170 -0.002 0.000 0.239 104 I C 2.393 178.517 176.117 0.011 0.000 1.066 104 I CA 1.978 63.287 61.300 0.016 0.000 1.324 104 I CB -0.411 37.598 38.000 0.016 0.000 1.037 104 I HN 0.306 nan 8.210 nan 0.000 0.401 105 K N -0.096 120.310 120.400 0.011 0.000 2.280 105 K HA -0.130 4.189 4.320 -0.002 0.000 0.202 105 K C 2.137 178.742 176.600 0.007 0.000 1.047 105 K CA 1.362 57.654 56.287 0.008 0.000 0.942 105 K CB -0.162 32.343 32.500 0.008 0.000 0.739 105 K HN 0.159 nan 8.250 nan 0.000 0.457 106 S N 0.214 115.919 115.700 0.008 0.000 2.502 106 S HA -0.015 4.454 4.470 -0.002 0.000 0.215 106 S C 0.606 175.208 174.600 0.004 0.000 1.009 106 S CA -0.137 58.066 58.200 0.006 0.000 0.908 106 S CB 0.258 63.462 63.200 0.006 0.000 0.801 106 S HN 0.232 nan 8.310 nan 0.000 0.505 107 T N 2.057 116.613 114.554 0.004 0.000 2.853 107 T HA 0.163 4.512 4.350 -0.002 0.000 0.298 107 T C 1.565 176.266 174.700 0.002 0.000 0.978 107 T CA 0.684 62.786 62.100 0.003 0.000 1.152 107 T CB 0.943 69.813 68.868 0.004 0.000 0.914 107 T HN 0.547 nan 8.240 nan 0.000 0.539 108 T N 3.297 117.851 114.554 0.001 0.000 2.735 108 T HA 0.096 4.445 4.350 -0.002 0.000 0.256 108 T C 1.478 176.178 174.700 0.001 0.000 1.042 108 T CA 0.392 62.492 62.100 0.001 0.000 1.147 108 T CB -0.001 68.868 68.868 0.001 0.000 0.865 108 T HN 0.497 nan 8.240 nan 0.000 0.421 109 K N 1.048 121.449 120.400 0.000 0.000 2.358 109 K HA 0.360 4.678 4.320 -0.002 0.000 0.197 109 K C 1.408 178.008 176.600 0.001 0.000 1.025 109 K CA 0.580 56.867 56.287 0.000 0.000 1.104 109 K CB 0.510 33.009 32.500 -0.001 0.000 0.855 109 K HN 0.687 nan 8.250 nan 0.000 0.531 110 G N 1.858 110.659 108.800 0.001 0.000 2.132 110 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.234 110 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.234 110 G C -0.092 174.809 174.900 0.001 0.000 0.989 110 G CA -0.056 45.046 45.100 0.002 0.000 0.676 110 G HN 0.270 nan 8.290 nan 0.000 0.522 111 Q N 0.473 120.273 119.800 -0.001 0.000 2.509 111 Q HA 0.601 4.940 4.340 -0.002 0.000 0.236 111 Q C -0.092 175.906 176.000 -0.005 0.000 1.073 111 Q CA -0.375 55.426 55.803 -0.003 0.000 0.867 111 Q CB 1.292 30.027 28.738 -0.005 0.000 1.181 111 Q HN 0.267 nan 8.270 nan 0.000 0.526 112 V N 2.121 122.033 119.914 -0.003 0.000 2.427 112 V HA 0.819 4.937 4.120 -0.002 0.000 0.286 112 V C 0.564 176.650 176.094 -0.013 0.000 1.034 112 V CA -0.472 61.824 62.300 -0.007 0.000 0.893 112 V CB 1.646 33.470 31.823 0.001 0.000 0.982 112 V HN 0.723 nan 8.190 nan 0.000 0.452 113 G N 2.480 111.266 108.800 -0.023 0.000 2.432 113 G HA2 0.662 4.621 3.960 -0.002 0.000 0.331 113 G HA3 0.662 4.621 3.960 -0.002 0.000 0.331 113 G C -1.273 173.594 174.900 -0.054 0.000 1.170 113 G CA -0.630 44.451 45.100 -0.031 0.000 0.943 113 G HN 0.946 nan 8.290 nan 0.000 0.483 114 V N 2.584 122.459 119.914 -0.065 0.000 2.655 114 V HA 0.700 4.819 4.120 -0.002 0.000 0.301 114 V C -0.560 175.485 176.094 -0.082 0.000 1.082 114 V CA -0.917 61.309 62.300 -0.123 0.000 0.899 114 V CB 1.084 32.791 31.823 -0.193 0.000 1.014 114 V HN 0.886 nan 8.190 nan 0.000 0.429 115 I N 4.340 124.881 120.570 -0.047 0.000 2.822 115 I HA 1.130 5.299 4.170 -0.002 0.000 0.312 115 I C 0.385 176.565 176.117 0.105 0.000 1.011 115 I CA -0.250 61.066 61.300 0.025 0.000 1.105 115 I CB 2.012 40.047 38.000 0.057 0.000 1.291 115 I HN 0.985 nan 8.210 nan 0.000 0.474 116 G N 1.527 110.421 108.800 0.157 0.000 2.325 116 G HA2 0.276 4.234 3.960 -0.002 0.000 0.295 116 G HA3 0.276 4.234 3.960 -0.002 0.000 0.295 116 G C -1.124 173.822 174.900 0.076 0.000 1.274 116 G CA -0.676 44.486 45.100 0.102 0.000 0.857 116 G HN 0.685 nan 8.290 nan 0.000 0.499 117 T N 1.840 116.391 114.554 -0.005 0.000 2.856 117 T HA 0.370 4.718 4.350 -0.002 0.000 0.306 117 T C -1.220 173.484 174.700 0.006 0.000 1.062 117 T CA -0.290 61.812 62.100 0.005 0.000 1.083 117 T CB 1.498 70.350 68.868 -0.026 0.000 0.984 117 T HN 0.175 nan 8.240 nan 0.000 0.542 118 P HA -0.095 nan 4.420 nan 0.000 0.215 118 P C 1.837 179.143 177.300 0.011 0.000 1.157 118 P CA 1.179 64.279 63.100 -0.000 0.000 0.868 118 P CB 0.087 31.785 31.700 -0.002 0.000 0.788 119 M N -1.479 118.131 119.600 0.018 0.000 2.117 119 M HA -0.100 4.379 4.480 -0.002 0.000 0.262 119 M C 1.992 178.311 176.300 0.033 0.000 1.065 119 M CA 1.927 57.243 55.300 0.027 0.000 1.114 119 M CB -2.060 30.563 32.600 0.037 0.000 1.361 119 M HN -0.029 nan 8.290 nan 0.000 0.408 120 T N 0.922 115.497 114.554 0.035 0.000 2.708 120 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 120 T C 2.015 176.754 174.700 0.064 0.000 1.037 120 T CA 1.369 63.503 62.100 0.057 0.000 1.146 120 T CB -0.251 68.660 68.868 0.071 0.000 0.865 120 T HN 0.150 nan 8.240 nan 0.000 0.435 121 V N 1.565 121.505 119.914 0.043 0.000 2.515 121 V HA -0.102 4.017 4.120 -0.002 0.000 0.250 121 V C 2.792 178.903 176.094 0.028 0.000 1.058 121 V CA 1.484 63.805 62.300 0.035 0.000 1.064 121 V CB -1.087 30.742 31.823 0.010 0.000 0.675 121 V HN 0.508 nan 8.190 nan 0.000 0.461 122 A N 0.723 123.557 122.820 0.023 0.000 1.969 122 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 122 A C 2.505 180.102 177.584 0.022 0.000 1.169 122 A CA 1.896 53.944 52.037 0.018 0.000 0.635 122 A CB -0.542 18.467 19.000 0.016 0.000 0.810 122 A HN 0.669 nan 8.150 nan 0.000 0.445 123 S N -1.321 114.396 115.700 0.028 0.000 2.436 123 S HA -0.041 4.428 4.470 -0.002 0.000 0.228 123 S C 0.799 175.413 174.600 0.025 0.000 1.014 123 S CA 1.107 59.322 58.200 0.024 0.000 0.950 123 S CB -0.225 62.989 63.200 0.023 0.000 0.784 123 S HN 0.529 nan 8.310 nan 0.000 0.504 124 D N 0.022 120.445 120.400 0.038 0.000 2.911 124 D HA -0.189 4.449 4.640 -0.002 0.000 0.227 124 D C 0.333 176.658 176.300 0.042 0.000 1.164 124 D CA 0.755 54.783 54.000 0.047 0.000 0.782 124 D CB -1.980 38.838 40.800 0.031 0.000 1.094 124 D HN 0.613 nan 8.370 nan 0.000 0.425 125 I N -0.593 119.991 120.570 0.023 0.000 2.163 125 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 125 I C 1.804 177.875 176.117 -0.077 0.000 1.085 125 I CA 1.430 62.699 61.300 -0.052 0.000 1.347 125 I CB -0.129 37.799 38.000 -0.120 0.000 1.044 125 I HN 0.204 nan 8.210 nan 0.000 0.408 126 Y N 0.717 120.997 120.300 -0.032 0.000 2.145 126 Y HA -0.274 4.274 4.550 -0.002 0.000 0.286 126 Y C 2.795 178.680 175.900 -0.024 0.000 1.145 126 Y CA 2.131 60.210 58.100 -0.034 0.000 1.148 126 Y CB -0.505 37.938 38.460 -0.029 0.000 0.981 126 Y HN 0.138 nan 8.280 nan 0.000 0.507 127 R N 0.834 121.421 120.500 0.145 0.000 2.073 127 R HA -0.193 4.146 4.340 -0.002 0.000 0.234 127 R C 2.055 178.381 176.300 0.043 0.000 1.134 127 R CA 1.875 58.021 56.100 0.078 0.000 0.952 127 R CB -0.183 30.150 30.300 0.055 0.000 0.850 127 R HN 0.265 nan 8.270 nan 0.000 0.433 128 K N 0.113 120.529 120.400 0.026 0.000 2.063 128 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 128 K C 2.190 178.789 176.600 -0.003 0.000 1.048 128 K CA 1.487 57.779 56.287 0.008 0.000 0.928 128 K CB -0.003 32.496 32.500 -0.002 0.000 0.713 128 K HN 0.073 nan 8.250 nan 0.000 0.442 129 K N 0.959 121.345 120.400 -0.024 0.000 2.001 129 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 129 K C 2.172 178.770 176.600 -0.004 0.000 1.048 129 K CA 1.170 57.434 56.287 -0.039 0.000 0.932 129 K CB -0.457 31.976 32.500 -0.111 0.000 0.715 129 K HN 0.175 nan 8.250 nan 0.000 0.437 130 I N 1.615 122.200 120.570 0.025 0.000 2.091 130 I HA -0.346 3.822 4.170 -0.002 0.000 0.239 130 I C 2.398 178.528 176.117 0.022 0.000 1.061 130 I CA 1.589 62.910 61.300 0.034 0.000 1.317 130 I CB -0.392 37.641 38.000 0.055 0.000 1.031 130 I HN 0.254 nan 8.210 nan 0.000 0.401 131 Q N -0.016 119.796 119.800 0.021 0.000 2.364 131 Q HA -0.167 4.172 4.340 -0.002 0.000 0.207 131 Q C 2.107 178.114 176.000 0.011 0.000 0.970 131 Q CA 0.807 56.619 55.803 0.015 0.000 0.888 131 Q CB -0.076 28.672 28.738 0.015 0.000 0.951 131 Q HN 0.394 nan 8.270 nan 0.000 0.469 132 L N 0.072 121.301 121.223 0.010 0.000 2.217 132 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 132 L C 1.586 178.462 176.870 0.009 0.000 1.107 132 L CA 1.574 56.419 54.840 0.009 0.000 0.783 132 L CB -0.032 42.032 42.059 0.008 0.000 0.919 132 L HN 0.174 nan 8.230 nan 0.000 0.442 133 L N -1.095 120.134 121.223 0.009 0.000 2.221 133 L HA 0.253 4.592 4.340 -0.002 0.000 0.202 133 L C 1.022 177.897 176.870 0.009 0.000 1.074 133 L CA 0.599 55.444 54.840 0.009 0.000 0.795 133 L CB -0.224 41.840 42.059 0.008 0.000 0.960 133 L HN 0.211 nan 8.230 nan 0.000 0.458 134 A N -0.207 122.619 122.820 0.010 0.000 3.317 134 A HA 0.401 4.720 4.320 -0.002 0.000 0.307 134 A C -2.031 175.559 177.584 0.010 0.000 1.003 134 A CA -0.780 51.263 52.037 0.009 0.000 0.882 134 A CB -0.070 18.936 19.000 0.010 0.000 1.136 134 A HN -0.057 nan 8.150 nan 0.000 0.488 135 P HA -0.106 nan 4.420 nan 0.000 0.239 135 P C 1.125 178.429 177.300 0.008 0.000 1.184 135 P CA 1.482 64.587 63.100 0.009 0.000 0.760 135 P CB 0.194 31.899 31.700 0.007 0.000 0.884 136 S N -1.434 114.271 115.700 0.007 0.000 2.548 136 S HA 0.107 4.576 4.470 -0.002 0.000 0.215 136 S C 0.811 175.414 174.600 0.006 0.000 0.976 136 S CA -0.412 57.791 58.200 0.006 0.000 0.908 136 S CB -0.696 62.507 63.200 0.005 0.000 0.781 136 S HN -0.012 nan 8.310 nan 0.000 0.519 137 I N 2.739 123.313 120.570 0.008 0.000 2.474 137 I HA 0.250 4.418 4.170 -0.002 0.000 0.287 137 I C -0.188 175.934 176.117 0.008 0.000 1.048 137 I CA -0.597 60.707 61.300 0.008 0.000 1.383 137 I CB 1.027 39.033 38.000 0.010 0.000 1.412 137 I HN 0.176 nan 8.210 nan 0.000 0.531 138 Q N 5.794 125.597 119.800 0.006 0.000 2.322 138 Q HA 0.350 4.688 4.340 -0.002 0.000 0.256 138 Q C -0.743 175.260 176.000 0.005 0.000 0.960 138 Q CA -0.393 55.413 55.803 0.004 0.000 0.934 138 Q CB 1.657 30.396 28.738 0.001 0.000 1.200 138 Q HN 0.345 nan 8.270 nan 0.000 0.435 139 V N 3.657 123.576 119.914 0.008 0.000 2.398 139 V HA 0.453 4.571 4.120 -0.002 0.000 0.286 139 V C 0.200 176.296 176.094 0.004 0.000 1.026 139 V CA -0.714 61.592 62.300 0.009 0.000 0.868 139 V CB 1.725 33.561 31.823 0.022 0.000 0.982 139 V HN 0.552 nan 8.190 nan 0.000 0.443 140 R N 2.754 123.251 120.500 -0.004 0.000 2.360 140 R HA 0.575 4.913 4.340 -0.002 0.000 0.318 140 R C -0.609 175.682 176.300 -0.015 0.000 0.950 140 R CA -0.125 55.969 56.100 -0.010 0.000 0.837 140 R CB 1.467 31.757 30.300 -0.016 0.000 1.165 140 R HN 0.788 nan 8.270 nan 0.000 0.458 141 S N 3.649 119.343 115.700 -0.011 0.000 2.565 141 S HA 0.535 5.004 4.470 -0.002 0.000 0.290 141 S C -1.202 173.382 174.600 -0.027 0.000 1.150 141 S CA -0.638 57.553 58.200 -0.015 0.000 1.058 141 S CB 1.595 64.798 63.200 0.005 0.000 1.032 141 S HN 0.456 nan 8.310 nan 0.000 0.510 142 L N 2.402 123.601 121.223 -0.039 0.000 2.476 142 L HA 0.720 5.059 4.340 -0.002 0.000 0.269 142 L C -0.519 176.304 176.870 -0.078 0.000 0.965 142 L CA -0.346 54.458 54.840 -0.061 0.000 0.845 142 L CB 1.296 43.309 42.059 -0.077 0.000 1.259 142 L HN 0.744 nan 8.230 nan 0.000 0.403 143 A N 3.650 126.421 122.820 -0.082 0.000 2.363 143 A HA 0.560 4.879 4.320 -0.002 0.000 0.270 143 A C -0.259 177.208 177.584 -0.195 0.000 1.121 143 A CA -0.254 51.727 52.037 -0.093 0.000 0.800 143 A CB 0.175 19.140 19.000 -0.059 0.000 1.052 143 A HN 0.840 nan 8.150 nan 0.000 0.493 144 C N 4.648 123.781 119.300 -0.278 0.000 3.335 144 C HA 0.349 4.808 4.460 -0.002 0.000 0.217 144 C C -1.504 173.228 174.990 -0.430 0.000 1.330 144 C CA -0.637 58.002 59.018 -0.632 0.000 1.470 144 C CB 0.329 27.160 27.740 -1.515 0.000 1.806 144 C HN 0.780 nan 8.230 nan 0.000 0.468 145 P HA -0.019 nan 4.420 nan 0.000 0.241 145 P C 1.085 178.391 177.300 0.010 0.000 1.191 145 P CA 1.029 64.099 63.100 -0.049 0.000 0.771 145 P CB 0.344 32.021 31.700 -0.038 0.000 0.929 146 K N -1.452 118.955 120.400 0.013 0.000 2.365 146 K HA 0.043 4.362 4.320 -0.002 0.000 0.197 146 K C 1.668 178.436 176.600 0.280 0.000 1.042 146 K CA 0.477 56.840 56.287 0.126 0.000 0.987 146 K CB -0.256 32.322 32.500 0.131 0.000 0.779 146 K HN -0.059 nan 8.250 nan 0.000 0.484 147 F N 0.719 120.653 119.950 -0.027 0.000 2.069 147 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 147 F C 2.232 178.078 175.800 0.077 0.000 1.113 147 F CA 0.748 58.715 58.000 -0.055 0.000 1.214 147 F CB -1.123 37.675 39.000 -0.336 0.000 0.978 147 F HN -0.244 nan 8.300 nan 0.000 0.474 148 V N 0.938 121.039 119.914 0.312 0.000 2.231 148 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 148 V C -0.146 176.014 176.094 0.111 0.000 1.054 148 V CA 2.447 64.796 62.300 0.081 0.000 1.015 148 V CB -1.912 29.797 31.823 -0.190 0.000 0.638 148 V HN 0.160 nan 8.190 nan 0.000 0.444 149 P HA -0.197 nan 4.420 nan 0.000 0.215 149 P C 1.821 179.182 177.300 0.101 0.000 1.163 149 P CA 1.774 64.925 63.100 0.085 0.000 0.894 149 P CB -0.081 31.659 31.700 0.067 0.000 0.791 150 I N -1.088 119.543 120.570 0.102 0.000 2.087 150 I HA -0.279 3.889 4.170 -0.002 0.000 0.240 150 I C 2.237 178.409 176.117 0.092 0.000 1.054 150 I CA 1.716 63.059 61.300 0.072 0.000 1.311 150 I CB -1.030 36.989 38.000 0.031 0.000 1.024 150 I HN -0.164 nan 8.210 nan 0.000 0.402 151 V N 0.458 120.455 119.914 0.138 0.000 2.282 151 V HA -0.313 3.805 4.120 -0.002 0.000 0.249 151 V C 2.146 178.407 176.094 0.278 0.000 1.057 151 V CA 1.999 64.425 62.300 0.209 0.000 1.032 151 V CB -0.690 31.318 31.823 0.309 0.000 0.645 151 V HN 0.445 nan 8.190 nan 0.000 0.447 152 E N -0.140 120.228 120.200 0.279 0.000 2.516 152 E HA -0.070 4.278 4.350 -0.002 0.000 0.199 152 E C 1.740 178.396 176.600 0.094 0.000 1.069 152 E CA 0.856 57.384 56.400 0.213 0.000 0.876 152 E CB 0.005 29.822 29.700 0.196 0.000 0.843 152 E HN 0.699 nan 8.360 nan 0.000 0.530 153 S N -0.054 115.700 115.700 0.089 0.000 2.730 153 S HA 0.060 4.529 4.470 -0.002 0.000 0.244 153 S C -0.025 174.600 174.600 0.042 0.000 1.022 153 S CA -0.537 57.691 58.200 0.046 0.000 1.014 153 S CB 0.108 63.332 63.200 0.041 0.000 0.963 153 S HN 0.128 nan 8.310 nan 0.000 0.540 154 N N 2.032 120.774 118.700 0.069 0.000 2.472 154 N HA -0.163 4.576 4.740 -0.002 0.000 0.294 154 N C -0.168 175.362 175.510 0.032 0.000 1.496 154 N CA 1.220 54.305 53.050 0.059 0.000 0.716 154 N CB -0.573 37.938 38.487 0.039 0.000 0.993 154 N HN 0.711 nan 8.380 nan 0.000 0.470 155 E N 1.357 121.572 120.200 0.025 0.000 2.316 155 E HA -0.034 4.314 4.350 -0.002 0.000 0.094 155 E C 0.292 176.885 176.600 -0.011 0.000 0.743 155 E CA -0.081 56.323 56.400 0.008 0.000 1.438 155 E CB -0.335 29.373 29.700 0.013 0.000 1.396 155 E HN 0.450 nan 8.360 nan 0.000 0.456 156 M N 0.218 119.808 119.600 -0.017 0.000 2.446 156 M HA -0.079 4.399 4.480 -0.002 0.000 0.263 156 M C 2.065 178.329 176.300 -0.060 0.000 1.066 156 M CA 1.331 56.600 55.300 -0.052 0.000 1.087 156 M CB -0.303 32.264 32.600 -0.055 0.000 1.406 156 M HN 0.431 nan 8.290 nan 0.000 0.459 157 C N -3.252 116.024 119.300 -0.039 0.000 3.104 157 C HA 0.443 4.902 4.460 -0.002 0.000 0.284 157 C C 1.002 175.973 174.990 -0.031 0.000 1.326 157 C CA -1.286 57.709 59.018 -0.038 0.000 1.725 157 C CB -1.423 26.298 27.740 -0.032 0.000 2.156 157 C HN 0.138 nan 8.230 nan 0.000 0.638 158 S N 1.774 117.459 115.700 -0.026 0.000 2.576 158 S HA 0.132 4.601 4.470 -0.002 0.000 0.272 158 S C 1.225 175.811 174.600 -0.023 0.000 1.352 158 S CA 0.060 58.248 58.200 -0.019 0.000 1.021 158 S CB 0.902 64.095 63.200 -0.012 0.000 0.887 158 S HN 0.626 nan 8.310 nan 0.000 0.542 159 S N 0.777 116.465 115.700 -0.020 0.000 2.481 159 S HA 0.018 4.487 4.470 -0.002 0.000 0.231 159 S C 1.564 176.154 174.600 -0.017 0.000 0.996 159 S CA 0.489 58.675 58.200 -0.024 0.000 0.942 159 S CB -0.382 62.803 63.200 -0.025 0.000 0.768 159 S HN 0.571 nan 8.310 nan 0.000 0.520 160 I N 1.265 121.831 120.570 -0.008 0.000 2.277 160 I HA -0.031 4.138 4.170 -0.002 0.000 0.243 160 I C 2.698 178.820 176.117 0.009 0.000 1.094 160 I CA 0.882 62.184 61.300 0.004 0.000 1.393 160 I CB -0.625 37.379 38.000 0.008 0.000 1.078 160 I HN 0.208 nan 8.210 nan 0.000 0.417 161 A N 1.487 124.303 122.820 -0.006 0.000 1.883 161 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 161 A C 2.357 179.923 177.584 -0.029 0.000 1.186 161 A CA 1.800 53.823 52.037 -0.023 0.000 0.624 161 A CB -0.537 18.435 19.000 -0.047 0.000 0.822 161 A HN 0.315 nan 8.150 nan 0.000 0.444 162 K N -0.651 119.733 120.400 -0.027 0.000 2.063 162 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 162 K C 2.219 178.841 176.600 0.036 0.000 1.048 162 K CA 1.703 57.979 56.287 -0.018 0.000 0.928 162 K CB -0.120 32.359 32.500 -0.034 0.000 0.713 162 K HN 0.306 nan 8.250 nan 0.000 0.442 163 K N 1.587 122.008 120.400 0.035 0.000 2.002 163 K HA -0.065 4.254 4.320 -0.002 0.000 0.209 163 K C 1.771 178.461 176.600 0.150 0.000 1.048 163 K CA 1.285 57.624 56.287 0.086 0.000 0.930 163 K CB -0.362 32.166 32.500 0.046 0.000 0.714 163 K HN 0.069 nan 8.250 nan 0.000 0.438 164 I N 0.034 120.667 120.570 0.105 0.000 2.151 164 I HA -0.325 3.843 4.170 -0.002 0.000 0.243 164 I C 2.081 178.322 176.117 0.206 0.000 1.080 164 I CA 1.365 62.745 61.300 0.134 0.000 1.339 164 I CB -0.373 37.699 38.000 0.120 0.000 1.039 164 I HN -0.031 nan 8.210 nan 0.000 0.409 165 V N 0.071 120.077 119.914 0.154 0.000 2.343 165 V HA -0.320 3.799 4.120 -0.002 0.000 0.247 165 V C 2.282 178.484 176.094 0.180 0.000 1.051 165 V CA 1.942 64.343 62.300 0.169 0.000 1.036 165 V CB -0.833 30.910 31.823 -0.135 0.000 0.654 165 V HN 0.388 nan 8.190 nan 0.000 0.451 166 Y N 1.586 121.909 120.300 0.038 0.000 2.114 166 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 166 Y C 2.393 178.314 175.900 0.034 0.000 1.165 166 Y CA 2.224 60.339 58.100 0.025 0.000 1.148 166 Y CB -0.349 38.115 38.460 0.006 0.000 0.972 166 Y HN 0.339 nan 8.280 nan 0.000 0.504 167 D N -1.029 119.406 120.400 0.059 0.000 2.149 167 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 167 D C 2.307 178.567 176.300 -0.066 0.000 0.972 167 D CA 1.516 55.495 54.000 -0.034 0.000 0.835 167 D CB -0.263 40.577 40.800 0.067 0.000 0.966 167 D HN 0.333 nan 8.370 nan 0.000 0.476 168 S N 0.483 116.183 115.700 0.000 0.000 2.402 168 S HA -0.013 4.455 4.470 -0.002 0.000 0.229 168 S C 2.054 176.599 174.600 -0.093 0.000 1.021 168 S CA 0.509 58.673 58.200 -0.060 0.000 0.974 168 S CB 0.008 63.156 63.200 -0.088 0.000 0.800 168 S HN 0.273 nan 8.310 nan 0.000 0.484 169 L N 0.834 122.025 121.223 -0.053 0.000 2.529 169 L HA 0.197 4.535 4.340 -0.002 0.000 0.223 169 L C 2.609 179.399 176.870 -0.133 0.000 1.113 169 L CA 0.409 55.207 54.840 -0.070 0.000 0.861 169 L CB -0.768 41.288 42.059 -0.006 0.000 1.012 169 L HN 0.276 nan 8.230 nan 0.000 0.461 170 A N 1.740 124.434 122.820 -0.210 0.000 1.915 170 A HA -0.196 4.122 4.320 -0.002 0.000 0.220 170 A C -0.112 177.392 177.584 -0.134 0.000 1.198 170 A CA 2.038 53.937 52.037 -0.231 0.000 0.647 170 A CB -1.908 16.941 19.000 -0.253 0.000 0.825 170 A HN 0.302 nan 8.150 nan 0.000 0.456 171 P HA -0.084 nan 4.420 nan 0.000 0.226 171 P C 0.861 178.124 177.300 -0.062 0.000 1.146 171 P CA 0.705 63.761 63.100 -0.073 0.000 0.773 171 P CB 0.081 31.740 31.700 -0.067 0.000 0.772 172 L N -2.521 118.662 121.223 -0.067 0.000 2.575 172 L HA 0.115 4.453 4.340 -0.002 0.000 0.228 172 L C 0.639 177.481 176.870 -0.047 0.000 1.075 172 L CA 0.077 54.887 54.840 -0.050 0.000 0.867 172 L CB -0.915 41.117 42.059 -0.045 0.000 1.097 172 L HN -0.284 nan 8.230 nan 0.000 0.485 173 V N 1.513 121.390 119.914 -0.062 0.000 2.681 173 V HA 0.188 4.307 4.120 -0.002 0.000 0.306 173 V C 1.698 177.772 176.094 -0.033 0.000 1.077 173 V CA 1.300 63.569 62.300 -0.051 0.000 1.224 173 V CB -0.319 31.459 31.823 -0.075 0.000 0.879 173 V HN 0.756 nan 8.190 nan 0.000 0.494 174 G N 4.072 112.859 108.800 -0.021 0.000 2.196 174 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.268 174 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.268 174 G C 0.855 175.746 174.900 -0.014 0.000 0.975 174 G CA 0.552 45.644 45.100 -0.014 0.000 0.648 174 G HN 0.629 nan 8.290 nan 0.000 0.538 175 K N -0.274 120.115 120.400 -0.018 0.000 2.358 175 K HA 0.395 4.714 4.320 -0.002 0.000 0.200 175 K C 1.089 177.680 176.600 -0.014 0.000 1.030 175 K CA 0.759 57.036 56.287 -0.016 0.000 1.097 175 K CB 0.471 32.959 32.500 -0.020 0.000 0.862 175 K HN 0.829 nan 8.250 nan 0.000 0.534 176 I N -2.657 117.905 120.570 -0.014 0.000 2.894 176 I HA 0.334 4.503 4.170 -0.002 0.000 0.302 176 I C -0.115 175.996 176.117 -0.009 0.000 1.188 176 I CA -0.878 60.415 61.300 -0.012 0.000 1.014 176 I CB 2.207 40.198 38.000 -0.015 0.000 1.242 176 I HN -0.220 nan 8.210 nan 0.000 0.430 177 D N 0.818 121.213 120.400 -0.007 0.000 2.355 177 D HA 0.080 4.718 4.640 -0.002 0.000 0.206 177 D C 0.556 176.853 176.300 -0.006 0.000 1.010 177 D CA 0.646 54.643 54.000 -0.005 0.000 0.875 177 D CB 0.367 41.165 40.800 -0.003 0.000 0.966 177 D HN 0.786 nan 8.370 nan 0.000 0.512 178 T N -1.656 112.893 114.554 -0.008 0.000 2.952 178 T HA 0.552 4.900 4.350 -0.002 0.000 0.305 178 T C -1.295 173.396 174.700 -0.016 0.000 1.064 178 T CA -1.064 61.030 62.100 -0.009 0.000 1.008 178 T CB 1.992 70.856 68.868 -0.006 0.000 1.078 178 T HN 0.083 nan 8.240 nan 0.000 0.459 179 L N 3.392 124.604 121.223 -0.019 0.000 2.343 179 L HA 0.703 5.042 4.340 -0.002 0.000 0.278 179 L C -0.958 175.887 176.870 -0.042 0.000 0.996 179 L CA -0.756 54.067 54.840 -0.028 0.000 0.831 179 L CB 1.730 43.781 42.059 -0.014 0.000 1.232 179 L HN 0.708 nan 8.230 nan 0.000 0.413 180 V N 6.507 126.368 119.914 -0.088 0.000 2.432 180 V HA 0.209 4.328 4.120 -0.002 0.000 0.271 180 V C 0.608 176.607 176.094 -0.159 0.000 1.046 180 V CA -0.399 61.809 62.300 -0.153 0.000 0.945 180 V CB 1.121 32.766 31.823 -0.297 0.000 0.992 180 V HN 0.588 nan 8.190 nan 0.000 0.471 181 L N 5.298 126.476 121.223 -0.074 0.000 2.384 181 L HA 0.243 4.581 4.340 -0.002 0.000 0.258 181 L C 1.694 178.511 176.870 -0.088 0.000 1.266 181 L CA -0.025 54.843 54.840 0.047 0.000 1.162 181 L CB -0.279 41.854 42.059 0.122 0.000 1.375 181 L HN 0.840 nan 8.230 nan 0.000 0.420 182 G N 0.674 109.320 108.800 -0.258 0.000 3.135 182 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.208 182 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.208 182 G C 0.195 174.987 174.900 -0.181 0.000 1.212 182 G CA -0.029 44.838 45.100 -0.388 0.000 0.928 182 G HN 0.582 nan 8.290 nan 0.000 0.500 183 C N 0.186 119.251 119.300 -0.392 0.000 2.609 183 C HA 0.564 5.023 4.460 -0.002 0.000 0.313 183 C C 1.829 176.620 174.990 -0.331 0.000 1.175 183 C CA 0.088 58.770 59.018 -0.559 0.000 1.434 183 C CB 0.983 27.825 27.740 -1.497 0.000 2.005 183 C HN 0.386 nan 8.230 nan 0.000 0.471 184 T N 0.638 115.124 114.554 -0.114 0.000 3.072 184 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 184 T C 1.053 175.667 174.700 -0.143 0.000 1.127 184 T CA 1.480 63.533 62.100 -0.079 0.000 1.107 184 T CB -0.492 68.357 68.868 -0.031 0.000 0.910 184 T HN 0.895 nan 8.240 nan 0.000 0.513 185 H N -0.488 118.498 119.070 -0.140 0.000 2.495 185 H HA 0.208 4.762 4.556 -0.003 0.000 0.287 185 H C 1.472 176.848 175.328 0.080 0.000 1.033 185 H CA 0.988 57.013 56.048 -0.038 0.000 1.307 185 H CB -0.303 29.557 29.762 0.163 0.000 1.401 185 H HN 0.563 nan 8.280 nan 0.000 0.555 186 Y N -0.410 119.899 120.300 0.015 0.000 2.365 186 Y HA -0.019 4.529 4.550 -0.002 0.000 0.293 186 Y C -0.604 175.241 175.900 -0.092 0.000 1.119 186 Y CA -0.464 57.637 58.100 0.002 0.000 1.203 186 Y CB -0.610 37.893 38.460 0.071 0.000 1.026 186 Y HN 0.233 nan 8.280 nan 0.000 0.549 187 P HA -0.241 nan 4.420 nan 0.000 0.218 187 P C 1.092 178.322 177.300 -0.118 0.000 1.147 187 P CA 1.600 64.661 63.100 -0.065 0.000 0.827 187 P CB -0.133 31.486 31.700 -0.135 0.000 0.778 188 L N -2.393 118.738 121.223 -0.154 0.000 2.418 188 L HA 0.003 4.342 4.340 -0.002 0.000 0.218 188 L C 1.878 178.667 176.870 -0.135 0.000 1.125 188 L CA 0.655 55.389 54.840 -0.177 0.000 0.835 188 L CB -0.411 41.509 42.059 -0.231 0.000 0.953 188 L HN -0.011 nan 8.230 nan 0.000 0.454 189 L N -1.059 120.075 121.223 -0.148 0.000 2.640 189 L HA 0.109 4.447 4.340 -0.002 0.000 0.230 189 L C 2.297 179.065 176.870 -0.170 0.000 1.123 189 L CA -0.060 54.652 54.840 -0.213 0.000 0.900 189 L CB -0.191 41.621 42.059 -0.412 0.000 1.146 189 L HN 0.145 nan 8.230 nan 0.000 0.484 190 R N 1.442 121.874 120.500 -0.112 0.000 2.133 190 R HA -0.222 4.117 4.340 -0.002 0.000 0.245 190 R C -0.529 175.728 176.300 -0.073 0.000 1.137 190 R CA 2.326 58.380 56.100 -0.078 0.000 0.947 190 R CB -1.102 29.164 30.300 -0.056 0.000 0.865 190 R HN 0.185 nan 8.270 nan 0.000 0.437 191 P HA -0.184 nan 4.420 nan 0.000 0.214 191 P C 1.141 178.405 177.300 -0.059 0.000 1.169 191 P CA 1.540 64.606 63.100 -0.056 0.000 0.908 191 P CB -0.084 31.582 31.700 -0.055 0.000 0.791 192 I N -1.353 119.167 120.570 -0.083 0.000 2.163 192 I HA -0.229 3.940 4.170 -0.002 0.000 0.243 192 I C 2.398 178.470 176.117 -0.074 0.000 1.085 192 I CA 1.576 62.826 61.300 -0.085 0.000 1.347 192 I CB -1.069 36.851 38.000 -0.133 0.000 1.044 192 I HN -0.104 nan 8.210 nan 0.000 0.408 193 I N -0.421 120.086 120.570 -0.106 0.000 2.179 193 I HA -0.314 3.854 4.170 -0.002 0.000 0.242 193 I C 2.592 178.692 176.117 -0.029 0.000 1.088 193 I CA 1.297 62.554 61.300 -0.072 0.000 1.357 193 I CB -0.418 37.533 38.000 -0.081 0.000 1.051 193 I HN 0.268 nan 8.210 nan 0.000 0.409 194 Q N 1.488 121.269 119.800 -0.031 0.000 2.084 194 Q HA -0.255 4.083 4.340 -0.002 0.000 0.202 194 Q C 1.848 177.844 176.000 -0.006 0.000 0.978 194 Q CA 2.211 58.004 55.803 -0.016 0.000 0.844 194 Q CB -0.444 28.283 28.738 -0.019 0.000 0.898 194 Q HN 0.492 nan 8.270 nan 0.000 0.426 195 N N -1.343 117.352 118.700 -0.008 0.000 2.043 195 N HA -0.179 4.560 4.740 -0.002 0.000 0.193 195 N C 1.544 177.074 175.510 0.033 0.000 1.037 195 N CA 1.645 54.699 53.050 0.006 0.000 0.851 195 N CB 0.004 38.489 38.487 -0.003 0.000 1.027 195 N HN 0.182 nan 8.380 nan 0.000 0.422 196 V N 1.094 121.036 119.914 0.048 0.000 2.490 196 V HA -0.167 3.952 4.120 -0.002 0.000 0.250 196 V C 2.140 178.262 176.094 0.047 0.000 1.061 196 V CA 1.159 63.515 62.300 0.092 0.000 1.064 196 V CB -0.292 31.589 31.823 0.096 0.000 0.670 196 V HN 0.479 nan 8.190 nan 0.000 0.461 197 M N -0.624 118.988 119.600 0.019 0.000 2.541 197 M HA 0.292 4.771 4.480 -0.002 0.000 0.252 197 M C 1.135 177.440 176.300 0.009 0.000 1.125 197 M CA 0.943 56.247 55.300 0.006 0.000 1.091 197 M CB -0.918 31.681 32.600 -0.001 0.000 1.420 197 M HN 0.481 nan 8.290 nan 0.000 0.486 198 G N 1.658 110.467 108.800 0.015 0.000 2.712 198 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.686 198 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.686 198 G C -2.133 172.770 174.900 0.005 0.000 1.321 198 G CA -0.605 44.502 45.100 0.012 0.000 0.813 198 G HN 0.156 nan 8.290 nan 0.000 0.599 199 P HA -0.046 nan 4.420 nan 0.000 0.236 199 P C 1.496 178.796 177.300 0.000 0.000 1.172 199 P CA 1.565 64.665 63.100 0.001 0.000 0.759 199 P CB -0.082 31.618 31.700 0.001 0.000 0.843 200 S N -1.603 114.098 115.700 0.001 0.000 2.470 200 S HA 0.058 4.527 4.470 -0.002 0.000 0.225 200 S C 0.986 175.585 174.600 -0.001 0.000 1.006 200 S CA -0.062 58.138 58.200 0.000 0.000 0.934 200 S CB -0.764 62.436 63.200 0.001 0.000 0.778 200 S HN -0.068 nan 8.310 nan 0.000 0.517 201 V N 2.835 122.748 119.914 -0.002 0.000 2.465 201 V HA 0.394 4.513 4.120 -0.002 0.000 0.279 201 V C 0.149 176.241 176.094 -0.004 0.000 1.045 201 V CA -0.787 61.511 62.300 -0.004 0.000 0.938 201 V CB 1.408 33.228 31.823 -0.005 0.000 0.986 201 V HN 0.164 nan 8.190 nan 0.000 0.467 202 K N 4.143 124.541 120.400 -0.004 0.000 2.267 202 K HA 0.366 4.684 4.320 -0.002 0.000 0.282 202 K C -1.015 175.581 176.600 -0.006 0.000 1.078 202 K CA -0.635 55.650 56.287 -0.004 0.000 0.903 202 K CB 0.963 33.462 32.500 -0.002 0.000 1.111 202 K HN 0.382 nan 8.250 nan 0.000 0.475 203 L N 5.600 126.820 121.223 -0.005 0.000 2.319 203 L HA 0.276 4.614 4.340 -0.002 0.000 0.280 203 L C 0.168 177.035 176.870 -0.005 0.000 1.099 203 L CA -0.044 54.792 54.840 -0.006 0.000 0.828 203 L CB 0.549 42.605 42.059 -0.006 0.000 1.150 203 L HN 0.361 nan 8.230 nan 0.000 0.442 204 I N 3.282 123.847 120.570 -0.008 0.000 2.354 204 I HA 0.186 4.355 4.170 -0.002 0.000 0.286 204 I C -0.116 175.998 176.117 -0.005 0.000 1.007 204 I CA -0.634 60.663 61.300 -0.005 0.000 1.167 204 I CB 1.349 39.344 38.000 -0.008 0.000 1.320 204 I HN 0.480 nan 8.210 nan 0.000 0.458 205 D N 4.513 124.915 120.400 0.004 0.000 2.428 205 D HA 0.213 4.852 4.640 -0.002 0.000 0.221 205 D C 0.992 177.305 176.300 0.021 0.000 1.123 205 D CA -0.028 53.976 54.000 0.007 0.000 0.869 205 D CB 1.209 42.008 40.800 -0.002 0.000 1.032 205 D HN 0.363 nan 8.370 nan 0.000 0.506 206 S N 2.362 118.084 115.700 0.037 0.000 2.372 206 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 206 S C 1.964 176.598 174.600 0.057 0.000 1.044 206 S CA 1.466 59.711 58.200 0.075 0.000 1.050 206 S CB -0.285 63.007 63.200 0.153 0.000 0.901 206 S HN 0.722 nan 8.310 nan 0.000 0.447 207 G N 1.150 109.977 108.800 0.045 0.000 2.418 207 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 207 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 207 G C 1.565 176.495 174.900 0.049 0.000 1.158 207 G CA 0.982 46.112 45.100 0.051 0.000 0.771 207 G HN 0.607 nan 8.290 nan 0.000 0.545 208 A N 0.563 123.399 122.820 0.028 0.000 1.902 208 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 208 A C 2.261 179.868 177.584 0.038 0.000 1.181 208 A CA 1.918 53.972 52.037 0.028 0.000 0.623 208 A CB -0.283 18.725 19.000 0.012 0.000 0.818 208 A HN 0.279 nan 8.150 nan 0.000 0.443 209 E N -0.546 119.676 120.200 0.036 0.000 2.077 209 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 209 E C 2.173 178.798 176.600 0.041 0.000 0.989 209 E CA 1.175 57.597 56.400 0.036 0.000 0.800 209 E CB -1.109 28.611 29.700 0.034 0.000 0.746 209 E HN 0.636 nan 8.360 nan 0.000 0.452 210 C N 0.750 120.078 119.300 0.048 0.000 2.413 210 C HA -0.128 4.330 4.460 -0.002 0.000 0.276 210 C C 2.815 177.848 174.990 0.071 0.000 1.236 210 C CA 0.968 60.018 59.018 0.053 0.000 1.735 210 C CB -0.936 26.845 27.740 0.067 0.000 2.031 210 C HN 0.200 nan 8.230 nan 0.000 0.474 211 V N 1.938 121.904 119.914 0.087 0.000 2.332 211 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 211 V C 2.921 179.063 176.094 0.079 0.000 1.055 211 V CA 2.280 64.638 62.300 0.097 0.000 1.038 211 V CB -0.985 30.894 31.823 0.094 0.000 0.651 211 V HN 0.544 nan 8.190 nan 0.000 0.450 212 R N 0.436 120.974 120.500 0.063 0.000 2.083 212 R HA -0.211 4.127 4.340 -0.002 0.000 0.237 212 R C 1.960 178.295 176.300 0.058 0.000 1.137 212 R CA 2.376 58.510 56.100 0.057 0.000 0.951 212 R CB -0.828 29.498 30.300 0.044 0.000 0.851 212 R HN 0.509 nan 8.270 nan 0.000 0.434 213 D N 0.473 120.905 120.400 0.053 0.000 2.123 213 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 213 D C 2.000 178.344 176.300 0.073 0.000 0.992 213 D CA 1.218 55.250 54.000 0.053 0.000 0.833 213 D CB -0.229 40.598 40.800 0.045 0.000 0.954 213 D HN 0.290 nan 8.370 nan 0.000 0.455 214 I N 0.216 120.833 120.570 0.079 0.000 2.118 214 I HA -0.332 3.837 4.170 -0.002 0.000 0.241 214 I C 2.481 178.660 176.117 0.104 0.000 1.070 214 I CA 1.113 62.466 61.300 0.089 0.000 1.327 214 I CB -0.328 37.720 38.000 0.081 0.000 1.034 214 I HN -0.011 nan 8.210 nan 0.000 0.405 215 S N 0.372 116.130 115.700 0.096 0.000 2.372 215 S HA -0.189 4.280 4.470 -0.002 0.000 0.227 215 S C 2.022 176.683 174.600 0.102 0.000 1.044 215 S CA 1.901 60.164 58.200 0.104 0.000 1.050 215 S CB -0.301 62.956 63.200 0.096 0.000 0.901 215 S HN 0.264 nan 8.310 nan 0.000 0.447 216 V N 1.420 121.386 119.914 0.086 0.000 2.515 216 V HA -0.044 4.075 4.120 -0.002 0.000 0.250 216 V C 2.223 178.380 176.094 0.105 0.000 1.058 216 V CA 1.434 63.779 62.300 0.075 0.000 1.064 216 V CB -0.542 31.306 31.823 0.042 0.000 0.675 216 V HN 0.458 nan 8.190 nan 0.000 0.461 217 L N -1.064 120.244 121.223 0.141 0.000 2.270 217 L HA 0.012 4.351 4.340 -0.002 0.000 0.210 217 L C 2.195 179.267 176.870 0.337 0.000 1.104 217 L CA 0.785 55.772 54.840 0.245 0.000 0.804 217 L CB -0.177 42.049 42.059 0.279 0.000 0.937 217 L HN 0.300 nan 8.230 nan 0.000 0.450 218 L N -0.530 120.828 121.223 0.225 0.000 2.072 218 L HA -0.150 4.189 4.340 -0.002 0.000 0.205 218 L C 2.241 179.211 176.870 0.166 0.000 1.079 218 L CA 0.843 55.806 54.840 0.204 0.000 0.752 218 L CB -0.516 41.636 42.059 0.156 0.000 0.906 218 L HN 0.327 nan 8.230 nan 0.000 0.436 219 N N -0.547 118.229 118.700 0.126 0.000 2.106 219 N HA -0.222 4.517 4.740 -0.002 0.000 0.188 219 N C 1.796 177.320 175.510 0.022 0.000 1.029 219 N CA 1.238 54.331 53.050 0.072 0.000 0.848 219 N CB -0.425 38.099 38.487 0.061 0.000 1.007 219 N HN 0.262 nan 8.380 nan 0.000 0.423 220 Y N 0.626 120.859 120.300 -0.111 0.000 2.128 220 Y HA -0.121 4.428 4.550 -0.002 0.000 0.284 220 Y C 1.510 177.198 175.900 -0.352 0.000 1.154 220 Y CA 1.545 59.469 58.100 -0.294 0.000 1.149 220 Y CB -0.522 37.637 38.460 -0.502 0.000 0.976 220 Y HN -0.045 nan 8.280 nan 0.000 0.505 221 F N 0.347 120.321 119.950 0.041 0.000 2.797 221 F HA 0.096 4.622 4.527 -0.002 0.000 0.302 221 F C 0.654 176.425 175.800 -0.048 0.000 1.130 221 F CA 0.719 58.703 58.000 -0.027 0.000 1.387 221 F CB -0.297 38.746 39.000 0.072 0.000 1.107 221 F HN -0.040 nan 8.300 nan 0.000 0.577 222 D N 1.536 121.973 120.400 0.063 0.000 2.697 222 D HA -0.228 4.411 4.640 -0.002 0.000 0.238 222 D C 0.057 176.405 176.300 0.080 0.000 1.152 222 D CA 0.772 54.796 54.000 0.040 0.000 0.666 222 D CB -1.015 39.779 40.800 -0.010 0.000 1.037 222 D HN 0.570 nan 8.370 nan 0.000 0.423 223 I N -2.539 118.099 120.570 0.114 0.000 3.007 223 I HA 0.333 4.502 4.170 -0.002 0.000 0.333 223 I C -0.002 176.179 176.117 0.107 0.000 1.489 223 I CA -0.985 60.376 61.300 0.103 0.000 0.906 223 I CB 0.012 38.078 38.000 0.109 0.000 1.702 223 I HN -0.157 nan 8.210 nan 0.000 0.548 224 N N 1.500 120.264 118.700 0.107 0.000 2.503 224 N HA 0.524 5.262 4.740 -0.002 0.000 0.267 224 N C 0.640 176.233 175.510 0.139 0.000 1.214 224 N CA 0.398 53.530 53.050 0.138 0.000 0.959 224 N CB 1.006 39.572 38.487 0.131 0.000 1.142 224 N HN 0.516 nan 8.380 nan 0.000 0.455 225 G N -0.149 108.773 108.800 0.204 0.000 2.557 225 G HA2 0.071 4.030 3.960 -0.002 0.000 0.302 225 G HA3 0.071 4.030 3.960 -0.002 0.000 0.302 225 G C -0.337 174.689 174.900 0.211 0.000 1.311 225 G CA -0.501 44.716 45.100 0.195 0.000 1.030 225 G HN 0.558 nan 8.290 nan 0.000 0.509 226 N N -0.148 118.644 118.700 0.153 0.000 2.427 226 N HA -0.063 4.676 4.740 -0.002 0.000 0.269 226 N C 0.609 176.127 175.510 0.013 0.000 1.235 226 N CA -0.161 52.933 53.050 0.074 0.000 0.934 226 N CB 0.420 38.949 38.487 0.071 0.000 1.121 226 N HN 0.532 nan 8.380 nan 0.000 0.480 227 Y N 4.758 124.849 120.300 -0.348 0.000 2.352 227 Y HA -0.122 4.427 4.550 -0.002 0.000 0.292 227 Y C 1.368 177.037 175.900 -0.385 0.000 1.136 227 Y CA 1.595 59.308 58.100 -0.645 0.000 1.227 227 Y CB 0.114 38.163 38.460 -0.685 0.000 0.991 227 Y HN 0.654 nan 8.280 nan 0.000 0.545 228 H N -0.513 118.506 119.070 -0.084 0.000 2.548 228 H HA 0.066 4.620 4.556 -0.002 0.000 0.265 228 H C 1.130 176.405 175.328 -0.087 0.000 0.969 228 H CA 0.515 56.495 56.048 -0.115 0.000 1.155 228 H CB -0.270 29.501 29.762 0.015 0.000 1.394 228 H HN 0.339 nan 8.280 nan 0.000 0.570 232 V N -1.418 118.357 119.914 -0.233 0.000 2.305 232 V HA -0.245 3.873 4.120 -0.002 0.000 0.118 232 V C -0.165 175.806 176.094 -0.204 0.000 0.453 232 V CA 2.716 64.918 62.300 -0.163 0.000 1.312 232 V CB -2.356 29.428 31.823 -0.066 0.000 1.544 232 V HN 1.300 nan 8.190 nan 0.000 0.972 233 E N -0.174 119.802 120.200 -0.374 0.000 2.874 233 E HA 0.403 4.751 4.350 -0.002 0.000 0.320 233 E C -0.201 176.223 176.600 -0.293 0.000 1.141 233 E CA -0.468 55.789 56.400 -0.238 0.000 0.774 233 E CB 0.568 30.203 29.700 -0.107 0.000 1.542 233 E HN 0.896 nan 8.360 nan 0.000 0.380 234 H N 0.843 119.918 119.070 0.009 0.000 2.559 234 H HA 0.591 5.145 4.556 -0.003 0.000 0.343 234 H C -0.109 175.110 175.328 -0.182 0.000 1.209 234 H CA -0.859 55.123 56.048 -0.111 0.000 1.287 234 H CB 1.138 30.807 29.762 -0.156 0.000 1.650 234 H HN 0.091 nan 8.280 nan 0.000 0.567 235 R N 1.518 121.875 120.500 -0.238 0.000 2.514 235 R HA 0.276 4.615 4.340 -0.002 0.000 0.296 235 R C -1.752 174.261 176.300 -0.477 0.000 1.012 235 R CA -0.620 55.345 56.100 -0.224 0.000 0.897 235 R CB 1.276 31.645 30.300 0.115 0.000 1.184 235 R HN 0.407 nan 8.270 nan 0.000 0.440 236 F N 2.741 122.530 119.950 -0.268 0.000 2.495 236 F HA 0.574 5.100 4.527 -0.001 0.000 0.327 236 F C -0.144 175.288 175.800 -0.613 0.000 1.103 236 F CA -0.740 57.136 58.000 -0.207 0.000 0.949 236 F CB 1.265 40.147 39.000 -0.198 0.000 1.142 236 F HN 0.286 nan 8.300 nan 0.000 0.457 237 F N 0.285 120.276 119.950 0.068 0.000 2.577 237 F HA 0.733 5.259 4.527 -0.002 0.000 0.318 237 F C 0.081 175.741 175.800 -0.233 0.000 1.065 237 F CA -0.900 57.036 58.000 -0.105 0.000 0.929 237 F CB 2.472 41.434 39.000 -0.064 0.000 1.237 237 F HN 0.320 nan 8.300 nan 0.000 0.468 238 T N -0.784 113.685 114.554 -0.141 0.000 2.932 238 T HA 0.349 4.698 4.350 -0.002 0.000 0.318 238 T C 0.233 174.750 174.700 -0.304 0.000 1.265 238 T CA -0.243 61.760 62.100 -0.161 0.000 1.036 238 T CB 1.318 70.074 68.868 -0.187 0.000 1.209 238 T HN 0.791 nan 8.240 nan 0.000 0.484 239 T N 0.530 114.925 114.554 -0.265 0.000 3.086 239 T HA 0.648 4.996 4.350 -0.002 0.000 0.250 239 T C 0.465 174.901 174.700 -0.440 0.000 1.074 239 T CA 0.245 62.138 62.100 -0.345 0.000 0.988 239 T CB 0.131 68.894 68.868 -0.174 0.000 0.988 239 T HN 0.937 nan 8.240 nan 0.000 0.530 240 A N 1.427 124.028 122.820 -0.364 0.000 2.555 240 A HA 0.606 4.925 4.320 -0.002 0.000 0.297 240 A C -0.260 177.336 177.584 0.019 0.000 1.060 240 A CA -0.725 51.247 52.037 -0.108 0.000 0.710 240 A CB 0.596 19.612 19.000 0.026 0.000 1.282 240 A HN 0.161 nan 8.150 nan 0.000 0.399 241 N N 1.690 120.489 118.700 0.164 0.000 2.614 241 N HA -0.119 4.620 4.740 -0.002 0.000 0.276 241 N C -1.557 174.039 175.510 0.143 0.000 1.119 241 N CA 0.984 54.126 53.050 0.153 0.000 0.742 241 N CB 0.163 38.711 38.487 0.102 0.000 0.900 241 N HN 0.447 nan 8.380 nan 0.000 0.549 242 P HA -0.146 nan 4.420 nan 0.000 0.221 242 P C 1.239 178.587 177.300 0.080 0.000 1.150 242 P CA 0.990 64.135 63.100 0.075 0.000 0.800 242 P CB 0.215 31.945 31.700 0.050 0.000 0.787 243 E N 1.974 122.213 120.200 0.066 0.000 2.021 243 E HA -0.202 4.146 4.350 -0.002 0.000 0.200 243 E C 2.296 178.909 176.600 0.022 0.000 1.015 243 E CA 1.498 57.917 56.400 0.031 0.000 0.824 243 E CB -1.630 28.084 29.700 0.022 0.000 0.762 243 E HN 0.410 nan 8.360 nan 0.000 0.454 244 I N -1.980 118.604 120.570 0.022 0.000 3.001 244 I HA -0.025 4.144 4.170 -0.002 0.000 0.268 244 I C 2.452 178.536 176.117 -0.055 0.000 1.267 244 I CA 0.642 61.925 61.300 -0.028 0.000 1.472 244 I CB -0.372 37.609 38.000 -0.032 0.000 1.089 244 I HN -0.081 nan 8.210 nan 0.000 0.468 245 F N 2.952 122.818 119.950 -0.140 0.000 2.060 245 F HA -0.260 4.265 4.527 -0.003 0.000 0.295 245 F C 2.906 178.542 175.800 -0.274 0.000 1.120 245 F CA 2.313 60.197 58.000 -0.194 0.000 1.205 245 F CB -0.238 38.682 39.000 -0.134 0.000 0.986 245 F HN 0.200 nan 8.300 nan 0.000 0.470 246 Q N -0.124 119.787 119.800 0.185 0.000 2.170 246 Q HA -0.196 4.142 4.340 -0.002 0.000 0.203 246 Q C 1.728 177.646 176.000 -0.137 0.000 0.976 246 Q CA 1.438 57.239 55.803 -0.003 0.000 0.858 246 Q CB -0.710 28.004 28.738 -0.040 0.000 0.907 246 Q HN 0.468 nan 8.270 nan 0.000 0.433 247 E N 1.434 121.557 120.200 -0.128 0.000 2.033 247 E HA -0.192 4.157 4.350 -0.002 0.000 0.199 247 E C 2.169 178.603 176.600 -0.277 0.000 1.011 247 E CA 1.722 58.025 56.400 -0.162 0.000 0.815 247 E CB -0.247 29.375 29.700 -0.129 0.000 0.755 247 E HN 0.554 nan 8.360 nan 0.000 0.451 248 I N 0.883 121.197 120.570 -0.427 0.000 2.252 248 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 248 I C 2.651 178.234 176.117 -0.890 0.000 1.102 248 I CA 0.879 61.733 61.300 -0.743 0.000 1.385 248 I CB -0.533 36.864 38.000 -1.004 0.000 1.064 248 I HN -0.013 nan 8.210 nan 0.000 0.414 249 A N 0.781 123.172 122.820 -0.716 0.000 1.883 249 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 249 A C 2.504 179.885 177.584 -0.339 0.000 1.186 249 A CA 2.372 54.075 52.037 -0.557 0.000 0.624 249 A CB -0.884 17.843 19.000 -0.456 0.000 0.822 249 A HN 0.389 nan 8.150 nan 0.000 0.444 250 S N -0.383 115.156 115.700 -0.268 0.000 2.419 250 S HA -0.092 4.377 4.470 -0.002 0.000 0.235 250 S C 1.716 176.245 174.600 -0.118 0.000 1.019 250 S CA 1.401 59.501 58.200 -0.166 0.000 0.982 250 S CB -0.480 62.641 63.200 -0.131 0.000 0.789 250 S HN 0.542 nan 8.310 nan 0.000 0.490 251 I N -0.410 120.067 120.570 -0.155 0.000 2.206 251 I HA -0.114 4.055 4.170 -0.002 0.000 0.239 251 I C 2.178 178.346 176.117 0.084 0.000 1.078 251 I CA 0.888 62.154 61.300 -0.056 0.000 1.367 251 I CB -0.377 37.572 38.000 -0.085 0.000 1.078 251 I HN 0.341 nan 8.210 nan 0.000 0.413 252 W N 0.954 122.171 121.300 -0.137 0.000 2.335 252 W HA -0.143 4.516 4.660 -0.003 0.000 0.311 252 W C 2.071 178.515 176.519 -0.125 0.000 1.213 252 W CA 0.546 57.807 57.345 -0.141 0.000 1.274 252 W CB -1.226 28.118 29.460 -0.193 0.000 1.148 252 W HN 0.098 nan 8.180 nan 0.000 0.498 253 L N 0.941 122.218 121.223 0.091 0.000 2.650 253 L HA 0.014 4.353 4.340 -0.002 0.000 0.235 253 L C 1.003 177.881 176.870 0.015 0.000 1.149 253 L CA 0.447 55.300 54.840 0.022 0.000 0.887 253 L CB -1.512 40.521 42.059 -0.043 0.000 1.021 253 L HN 0.010 nan 8.230 nan 0.000 0.441 254 K N 0.798 121.210 120.400 0.020 0.000 3.177 254 K HA -0.256 4.063 4.320 -0.002 0.000 0.266 254 K C -0.087 176.514 176.600 0.001 0.000 0.937 254 K CA 0.709 57.002 56.287 0.011 0.000 0.702 254 K CB -1.666 30.845 32.500 0.017 0.000 1.365 254 K HN 0.715 nan 8.250 nan 0.000 0.466 255 Q N -2.113 117.677 119.800 -0.016 0.000 2.791 255 Q HA 0.377 4.716 4.340 -0.002 0.000 0.280 255 Q C -1.714 174.261 176.000 -0.042 0.000 0.928 255 Q CA -1.482 54.312 55.803 -0.015 0.000 0.819 255 Q CB 0.809 29.552 28.738 0.009 0.000 1.552 255 Q HN -0.071 nan 8.270 nan 0.000 0.410 256 K N 1.608 121.987 120.400 -0.036 0.000 2.339 256 K HA 0.513 4.832 4.320 -0.002 0.000 0.286 256 K C -0.333 176.233 176.600 -0.057 0.000 1.050 256 K CA -0.032 56.223 56.287 -0.053 0.000 0.956 256 K CB 0.291 32.769 32.500 -0.036 0.000 0.990 256 K HN 0.552 nan 8.250 nan 0.000 0.475 257 I N -1.213 119.292 120.570 -0.108 0.000 2.689 257 I HA 0.509 4.678 4.170 -0.002 0.000 0.299 257 I C -0.718 175.324 176.117 -0.124 0.000 1.059 257 I CA -0.690 60.531 61.300 -0.131 0.000 1.055 257 I CB 2.139 39.914 38.000 -0.375 0.000 1.243 257 I HN 0.291 nan 8.210 nan 0.000 0.425 258 N N 3.864 122.534 118.700 -0.051 0.000 2.421 258 N HA 0.559 5.297 4.740 -0.002 0.000 0.285 258 N C -1.083 174.373 175.510 -0.089 0.000 1.027 258 N CA -0.254 52.759 53.050 -0.061 0.000 0.918 258 N CB 2.021 40.489 38.487 -0.032 0.000 1.152 258 N HN 0.587 nan 8.380 nan 0.000 0.485 259 V N 1.815 121.627 119.914 -0.170 0.000 2.713 259 V HA 0.421 4.539 4.120 -0.002 0.000 0.307 259 V C 0.222 176.169 176.094 -0.246 0.000 1.052 259 V CA -0.827 61.287 62.300 -0.309 0.000 0.967 259 V CB 1.740 33.254 31.823 -0.515 0.000 1.019 259 V HN 0.627 nan 8.190 nan 0.000 0.459 260 E N 1.601 121.613 120.200 -0.312 0.000 2.186 260 E HA 0.229 4.578 4.350 -0.002 0.000 0.255 260 E C -0.777 175.813 176.600 -0.016 0.000 0.881 260 E CA -0.675 55.635 56.400 -0.150 0.000 0.752 260 E CB 0.695 30.274 29.700 -0.202 0.000 1.176 260 E HN 0.839 nan 8.360 nan 0.000 0.421 261 H N 4.397 123.437 119.070 -0.049 0.000 2.929 261 H HA 0.192 4.747 4.556 -0.003 0.000 0.317 261 H C -0.546 174.810 175.328 0.046 0.000 1.031 261 H CA 0.416 56.455 56.048 -0.014 0.000 1.466 261 H CB 0.444 30.198 29.762 -0.013 0.000 1.482 261 H HN 0.366 nan 8.280 nan 0.000 0.561 262 V N 2.521 122.508 119.914 0.121 0.000 3.141 262 V HA 0.593 4.712 4.120 -0.002 0.000 0.312 262 V C -0.358 175.786 176.094 0.083 0.000 1.157 262 V CA -0.680 61.719 62.300 0.166 0.000 1.041 262 V CB 2.032 33.939 31.823 0.140 0.000 1.071 262 V HN 0.777 nan 8.190 nan 0.000 0.441 263 T N 2.629 117.235 114.554 0.086 0.000 2.890 263 T HA 0.605 4.954 4.350 -0.002 0.000 0.295 263 T C -0.254 174.454 174.700 0.014 0.000 0.993 263 T CA -0.517 61.608 62.100 0.043 0.000 0.979 263 T CB 0.398 69.313 68.868 0.079 0.000 0.967 263 T HN 0.813 nan 8.240 nan 0.000 0.441 264 L N 0.000 121.198 121.223 -0.041 0.000 2.949 264 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 264 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 264 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 264 L HN 0.000 nan 8.230 nan 0.000 0.502