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 1sie_1_D DATA FIRST_RESID 17 DATA SEQUENCE KACPRPAPVP KLLIKGGMEV LDLVTGPDSV TEIEAFLNPR MGQPPTPESL DATA SEQUENCE TEGGQYYGWS RGINLATSDT EDSPGNNTLP TWSMAKLQLP MLNEDLTCDT DATA SEQUENCE LQMWEAVSVK TEVVGSGSLL DVHGFNKPTD TVNTKGISTP VEGSQYHVFA DATA SEQUENCE VGGEPLDLQG LVTDARTKYK EEGVVTIKTI TKKDMVNKDQ VLNPISKAKL DATA SEQUENCE DKDGMYPVEI WHPDPAKNEN TRYFGNYTGG TTTPPVLQFT NTLTTVLLDE DATA SEQUENCE NGVGPLCKGE GLYLSCVDIM GWRVTRNYDV HHWRGLPRYF KITLRKRWVK DATA SEQUENCE NPYPMASLIS SLFNNMLPQV QGQPMEGENT QVEEVRVYDG 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.602 176.600 0.003 0.000 0.988 17 K CA 0.000 56.289 56.287 0.003 0.000 0.838 17 K CB 0.000 32.502 32.500 0.003 0.000 1.064 18 A N 1.234 124.056 122.820 0.002 0.000 1.897 18 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 18 A C 0.937 178.523 177.584 0.002 0.000 1.181 18 A CA 1.127 53.165 52.037 0.002 0.000 0.620 18 A CB -0.482 18.519 19.000 0.002 0.000 0.821 18 A HN 0.427 nan 8.150 nan 0.000 0.443 19 C N 2.014 121.315 119.300 0.002 0.000 2.555 19 C HA 0.415 4.875 4.460 -0.000 0.000 0.385 19 C C -2.148 172.844 174.990 0.003 0.000 1.296 19 C CA -1.247 57.772 59.018 0.002 0.000 1.757 19 C CB -0.391 27.351 27.740 0.003 0.000 2.445 19 C HN 0.378 nan 8.230 nan 0.000 0.571 20 P HA 0.084 nan 4.420 nan 0.000 0.263 20 P C -0.229 177.073 177.300 0.003 0.000 1.195 20 P CA 0.292 63.394 63.100 0.003 0.000 0.762 20 P CB 0.348 32.050 31.700 0.002 0.000 0.799 21 R N 5.162 125.664 120.500 0.004 0.000 2.297 21 R HA 0.428 4.768 4.340 -0.000 0.000 0.308 21 R C -2.082 174.221 176.300 0.004 0.000 1.029 21 R CA -1.420 54.683 56.100 0.004 0.000 0.929 21 R CB -0.214 30.089 30.300 0.005 0.000 1.046 21 R HN 0.327 nan 8.270 nan 0.000 0.461 22 P HA 0.235 nan 4.420 nan 0.000 0.318 22 P C -0.497 176.806 177.300 0.005 0.000 1.309 22 P CA -0.588 62.514 63.100 0.004 0.000 0.736 22 P CB 0.347 32.050 31.700 0.004 0.000 1.440 23 A N 0.202 123.025 122.820 0.005 0.000 2.386 23 A HA 0.503 4.823 4.320 -0.000 0.000 0.248 23 A C -2.023 175.566 177.584 0.007 0.000 1.082 23 A CA -0.707 51.333 52.037 0.006 0.000 0.789 23 A CB -1.483 17.521 19.000 0.006 0.000 1.025 23 A HN 0.439 nan 8.150 nan 0.000 0.490 24 P HA 0.620 nan 4.420 nan 0.000 0.296 24 P C -0.831 176.475 177.300 0.011 0.000 1.301 24 P CA -0.441 62.664 63.100 0.010 0.000 0.862 24 P CB 1.561 33.267 31.700 0.010 0.000 1.046 25 V N 0.718 120.639 119.914 0.012 0.000 3.232 25 V HA 0.719 4.839 4.120 -0.000 0.000 0.303 25 V C -2.723 173.380 176.094 0.015 0.000 1.311 25 V CA -2.067 60.241 62.300 0.013 0.000 1.061 25 V CB 1.335 33.165 31.823 0.012 0.000 1.085 25 V HN 0.493 nan 8.190 nan 0.000 0.447 26 P HA 0.181 nan 4.420 nan 0.000 0.265 26 P C -1.059 176.252 177.300 0.018 0.000 1.193 26 P CA -0.054 63.057 63.100 0.019 0.000 0.765 26 P CB 0.533 32.246 31.700 0.021 0.000 0.823 27 K N 3.394 123.805 120.400 0.018 0.000 2.267 27 K HA 0.203 4.523 4.320 -0.000 0.000 0.282 27 K C 0.105 176.716 176.600 0.019 0.000 1.078 27 K CA -0.818 55.479 56.287 0.017 0.000 0.903 27 K CB 0.282 32.792 32.500 0.016 0.000 1.111 27 K HN 0.377 nan 8.250 nan 0.000 0.475 28 L N 4.526 125.760 121.223 0.018 0.000 2.483 28 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 28 L C 0.115 176.996 176.870 0.018 0.000 1.220 28 L CA 0.647 55.498 54.840 0.019 0.000 0.833 28 L CB 0.562 42.631 42.059 0.017 0.000 1.102 28 L HN 0.882 nan 8.230 nan 0.000 0.490 29 L N 4.164 125.399 121.223 0.020 0.000 2.653 29 L HA 0.462 4.802 4.340 -0.000 0.000 0.230 29 L C 0.108 176.989 176.870 0.017 0.000 1.055 29 L CA 0.035 54.887 54.840 0.019 0.000 0.880 29 L CB 0.583 42.656 42.059 0.023 0.000 1.195 29 L HN 0.671 nan 8.230 nan 0.000 0.492 30 I N -0.369 120.211 120.570 0.017 0.000 2.739 30 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 30 I C -1.598 174.527 176.117 0.013 0.000 1.558 30 I CA -0.591 60.717 61.300 0.015 0.000 1.050 30 I CB 1.800 39.809 38.000 0.015 0.000 1.432 30 I HN -0.133 nan 8.210 nan 0.000 0.432 31 K N 5.158 125.566 120.400 0.012 0.000 2.166 31 K HA 0.943 5.263 4.320 -0.000 0.000 0.245 31 K C -0.139 176.467 176.600 0.010 0.000 0.967 31 K CA 0.279 56.574 56.287 0.012 0.000 0.863 31 K CB 2.029 34.538 32.500 0.014 0.000 1.107 31 K HN 0.935 nan 8.250 nan 0.000 0.436 32 G N 0.419 109.224 108.800 0.009 0.000 2.530 32 G HA2 0.337 4.297 3.960 -0.000 0.000 0.081 32 G HA3 0.337 4.297 3.960 -0.000 0.000 0.081 32 G C -0.597 174.305 174.900 0.004 0.000 1.062 32 G CA -0.253 44.851 45.100 0.007 0.000 1.108 32 G HN 0.929 nan 8.290 nan 0.000 0.466 33 G N -1.997 106.800 108.800 -0.005 0.000 3.021 33 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 33 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 33 G C 0.972 175.854 174.900 -0.030 0.000 1.291 33 G CA 0.333 45.424 45.100 -0.014 0.000 0.834 33 G HN 0.443 nan 8.290 nan 0.000 0.564 34 M N 0.931 120.504 119.600 -0.045 0.000 2.116 34 M HA -0.143 4.337 4.480 -0.000 0.000 0.255 34 M C 2.543 178.818 176.300 -0.042 0.000 1.075 34 M CA 1.975 57.239 55.300 -0.060 0.000 1.087 34 M CB -1.241 31.317 32.600 -0.070 0.000 1.340 34 M HN 0.818 nan 8.290 nan 0.000 0.402 35 E N 0.334 120.518 120.200 -0.027 0.000 2.097 35 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 35 E C 2.059 178.655 176.600 -0.008 0.000 1.000 35 E CA 1.746 58.138 56.400 -0.014 0.000 0.804 35 E CB -1.335 28.360 29.700 -0.009 0.000 0.740 35 E HN 0.356 nan 8.360 nan 0.000 0.454 36 V N 1.531 121.440 119.914 -0.009 0.000 2.363 36 V HA -0.311 3.809 4.120 -0.000 0.000 0.254 36 V C 2.696 178.793 176.094 0.006 0.000 1.074 36 V CA 1.969 64.268 62.300 -0.002 0.000 1.069 36 V CB -0.734 31.085 31.823 -0.005 0.000 0.659 36 V HN 0.141 nan 8.190 nan 0.000 0.455 37 L N 0.324 121.543 121.223 -0.006 0.000 2.034 37 L HA -0.301 4.039 4.340 -0.000 0.000 0.217 37 L C 2.104 179.012 176.870 0.063 0.000 1.077 37 L CA 2.573 57.421 54.840 0.014 0.000 0.769 37 L CB -1.160 40.889 42.059 -0.017 0.000 0.890 37 L HN 0.428 nan 8.230 nan 0.000 0.435 38 D N -0.740 119.686 120.400 0.044 0.000 2.133 38 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 38 D C 0.967 177.293 176.300 0.044 0.000 0.997 38 D CA 0.843 54.870 54.000 0.046 0.000 0.840 38 D CB -0.497 40.319 40.800 0.027 0.000 0.947 38 D HN 0.234 nan 8.370 nan 0.000 0.452 39 L N 0.860 122.104 121.223 0.036 0.000 2.573 39 L HA -0.009 4.331 4.340 -0.000 0.000 0.290 39 L C -0.382 176.511 176.870 0.039 0.000 1.247 39 L CA -0.231 54.627 54.840 0.031 0.000 0.876 39 L CB 0.490 42.565 42.059 0.027 0.000 1.123 39 L HN -0.150 nan 8.230 nan 0.000 0.505 40 V N 6.117 126.048 119.914 0.028 0.000 2.341 40 V HA 0.052 4.172 4.120 -0.000 0.000 0.248 40 V C 1.707 177.815 176.094 0.023 0.000 1.107 40 V CA 0.429 62.743 62.300 0.025 0.000 1.069 40 V CB -0.980 30.850 31.823 0.012 0.000 1.177 40 V HN 1.162 nan 8.190 nan 0.000 0.492 41 T N 2.603 117.180 114.554 0.038 0.000 2.464 41 T HA -0.144 4.206 4.350 -0.000 0.000 0.245 41 T C 1.230 175.937 174.700 0.012 0.000 1.298 41 T CA 1.656 63.782 62.100 0.043 0.000 1.152 41 T CB -0.616 68.299 68.868 0.079 0.000 0.854 41 T HN 1.571 nan 8.240 nan 0.000 0.428 42 G N 1.457 110.244 108.800 -0.020 0.000 2.250 42 G HA2 0.196 4.156 3.960 -0.000 0.000 0.189 42 G HA3 0.196 4.156 3.960 -0.000 0.000 0.189 42 G C -2.439 172.423 174.900 -0.062 0.000 1.298 42 G CA 0.040 45.128 45.100 -0.021 0.000 1.246 42 G HN 0.581 nan 8.290 nan 0.000 0.513 43 P HA 0.306 nan 4.420 nan 0.000 0.324 43 P C -0.196 177.056 177.300 -0.080 0.000 1.230 43 P CA 0.740 63.781 63.100 -0.098 0.000 1.049 43 P CB 1.403 33.093 31.700 -0.016 0.000 1.516 44 D N -0.238 120.149 120.400 -0.022 0.000 2.433 44 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 44 D C 0.161 176.475 176.300 0.023 0.000 1.114 44 D CA 0.345 54.346 54.000 0.002 0.000 0.837 44 D CB 0.121 40.933 40.800 0.020 0.000 0.984 44 D HN 0.066 nan 8.370 nan 0.000 0.505 45 S N 1.066 116.780 115.700 0.023 0.000 2.737 45 S HA 0.110 4.580 4.470 -0.000 0.000 0.315 45 S C 0.509 175.169 174.600 0.100 0.000 1.236 45 S CA -0.403 57.831 58.200 0.057 0.000 1.093 45 S CB 0.594 63.832 63.200 0.063 0.000 0.832 45 S HN -0.061 nan 8.310 nan 0.000 0.507 46 V N 3.874 123.840 119.914 0.086 0.000 2.539 46 V HA 0.485 4.605 4.120 -0.000 0.000 0.292 46 V C 0.502 176.650 176.094 0.090 0.000 1.045 46 V CA -0.611 61.748 62.300 0.099 0.000 0.945 46 V CB 1.577 33.439 31.823 0.065 0.000 0.993 46 V HN 0.971 nan 8.190 nan 0.000 0.464 47 T N 4.028 118.632 114.554 0.085 0.000 2.812 47 T HA 0.467 4.817 4.350 -0.000 0.000 0.282 47 T C -0.550 174.125 174.700 -0.042 0.000 0.990 47 T CA -0.550 61.550 62.100 -0.001 0.000 0.960 47 T CB 1.277 70.086 68.868 -0.097 0.000 0.948 47 T HN 0.729 nan 8.240 nan 0.000 0.438 48 E N 2.481 122.658 120.200 -0.038 0.000 2.171 48 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 48 E C -0.737 175.829 176.600 -0.058 0.000 0.916 48 E CA -0.611 55.767 56.400 -0.037 0.000 0.774 48 E CB 1.723 31.420 29.700 -0.005 0.000 1.128 48 E HN 0.502 nan 8.360 nan 0.000 0.403 49 I N 2.755 123.280 120.570 -0.075 0.000 2.478 49 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 49 I C -0.593 175.483 176.117 -0.069 0.000 1.042 49 I CA -0.709 60.543 61.300 -0.081 0.000 1.067 49 I CB 1.873 39.794 38.000 -0.131 0.000 1.233 49 I HN 0.384 nan 8.210 nan 0.000 0.431 50 E N 4.422 124.615 120.200 -0.012 0.000 2.214 50 E HA 0.856 5.206 4.350 -0.000 0.000 0.274 50 E C -0.491 176.163 176.600 0.089 0.000 0.977 50 E CA -0.316 56.102 56.400 0.030 0.000 0.827 50 E CB 2.242 32.103 29.700 0.269 0.000 1.130 50 E HN 0.728 nan 8.360 nan 0.000 0.394 51 A N 1.442 124.350 122.820 0.147 0.000 2.483 51 A HA 0.776 5.096 4.320 -0.000 0.000 0.306 51 A C -1.794 176.048 177.584 0.430 0.000 1.137 51 A CA -0.706 51.425 52.037 0.157 0.000 0.626 51 A CB 0.677 19.619 19.000 -0.096 0.000 1.352 51 A HN 0.640 nan 8.150 nan 0.000 0.508 52 F N -2.870 117.196 119.950 0.193 0.000 2.858 52 F HA 0.833 5.360 4.527 -0.000 0.000 0.319 52 F C -2.458 173.451 175.800 0.181 0.000 1.166 52 F CA -1.247 56.944 58.000 0.319 0.000 0.899 52 F CB 0.604 39.773 39.000 0.282 0.000 1.332 52 F HN 0.508 nan 8.300 nan 0.000 0.461 53 L N 1.968 123.555 121.223 0.607 0.000 2.408 53 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 53 L C -0.889 176.251 176.870 0.450 0.000 0.986 53 L CA -1.021 54.041 54.840 0.371 0.000 0.820 53 L CB 1.764 43.988 42.059 0.274 0.000 1.303 53 L HN 0.780 nan 8.230 nan 0.000 0.411 54 N N 4.304 123.219 118.700 0.359 0.000 2.434 54 N HA 0.331 5.071 4.740 -0.000 0.000 0.272 54 N C -2.207 173.365 175.510 0.103 0.000 1.040 54 N CA -1.354 51.831 53.050 0.224 0.000 0.956 54 N CB 1.160 39.802 38.487 0.259 0.000 1.108 54 N HN 0.360 nan 8.380 nan 0.000 0.481 55 P HA -0.074 nan 4.420 nan 0.000 0.248 55 P C -0.995 176.265 177.300 -0.067 0.000 1.254 55 P CA 0.466 63.537 63.100 -0.049 0.000 1.252 55 P CB -0.132 31.493 31.700 -0.124 0.000 1.465 56 R N 4.524 125.030 120.500 0.010 0.000 2.608 56 R HA 0.333 4.673 4.340 -0.000 0.000 0.277 56 R C 0.659 176.974 176.300 0.026 0.000 1.341 56 R CA -0.083 56.048 56.100 0.051 0.000 1.199 56 R CB -0.126 30.253 30.300 0.130 0.000 1.156 56 R HN 0.509 nan 8.270 nan 0.000 0.558 57 M N -0.288 119.316 119.600 0.007 0.000 2.067 57 M HA 0.566 5.046 4.480 -0.000 0.000 0.286 57 M C 0.225 176.597 176.300 0.119 0.000 0.922 57 M CA -0.558 54.742 55.300 -0.000 0.000 0.937 57 M CB 1.961 34.493 32.600 -0.113 0.000 1.550 57 M HN 0.513 nan 8.290 nan 0.000 0.433 58 G N 2.965 111.859 108.800 0.158 0.000 3.298 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 58 G C -0.438 174.609 174.900 0.244 0.000 1.681 58 G CA 0.237 45.475 45.100 0.230 0.000 1.094 58 G HN 0.893 nan 8.290 nan 0.000 0.575 59 Q N 3.850 123.839 119.800 0.315 0.000 2.295 59 Q HA 0.558 4.898 4.340 -0.000 0.000 0.259 59 Q C -2.004 174.238 176.000 0.403 0.000 0.976 59 Q CA -1.552 54.458 55.803 0.345 0.000 0.923 59 Q CB 1.455 30.457 28.738 0.439 0.000 1.185 59 Q HN 0.523 nan 8.270 nan 0.000 0.410 60 P HA 0.120 nan 4.420 nan 0.000 0.276 60 P C -2.279 175.030 177.300 0.014 0.000 1.244 60 P CA -1.396 61.834 63.100 0.216 0.000 0.801 60 P CB 0.999 32.768 31.700 0.114 0.000 1.006 61 P HA -0.260 nan 4.420 nan 0.000 0.216 61 P C 1.499 178.559 177.300 -0.401 0.000 1.157 61 P CA 2.492 65.066 63.100 -0.878 0.000 0.880 61 P CB -0.938 30.428 31.700 -0.556 0.000 0.791 62 T N -2.404 112.036 114.554 -0.191 0.000 2.649 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 62 T C -1.280 173.373 174.700 -0.078 0.000 1.036 62 T CA 1.039 63.077 62.100 -0.104 0.000 1.157 62 T CB -2.763 66.075 68.868 -0.051 0.000 0.861 62 T HN 0.206 nan 8.240 nan 0.000 0.445 63 P HA 0.233 nan 4.420 nan 0.000 0.266 63 P C 0.688 177.957 177.300 -0.051 0.000 1.419 63 P CA -0.116 62.960 63.100 -0.039 0.000 1.112 63 P CB 0.373 32.063 31.700 -0.017 0.000 1.438 64 E N 0.240 120.410 120.200 -0.050 0.000 2.160 64 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 64 E C 0.742 177.330 176.600 -0.020 0.000 0.991 64 E CA 1.115 57.490 56.400 -0.043 0.000 0.810 64 E CB 0.075 29.755 29.700 -0.033 0.000 0.742 64 E HN 0.305 nan 8.360 nan 0.000 0.466 65 S N -0.273 115.415 115.700 -0.021 0.000 2.578 65 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 65 S C 0.802 175.386 174.600 -0.026 0.000 1.195 65 S CA -0.649 57.542 58.200 -0.015 0.000 1.050 65 S CB 0.672 63.862 63.200 -0.016 0.000 1.012 65 S HN 0.088 nan 8.310 nan 0.000 0.511 66 L N 3.487 124.703 121.223 -0.012 0.000 2.715 66 L HA 0.231 4.571 4.340 -0.000 0.000 0.238 66 L C 1.405 178.242 176.870 -0.055 0.000 1.212 66 L CA -0.081 54.746 54.840 -0.022 0.000 1.017 66 L CB -1.493 40.584 42.059 0.029 0.000 1.269 66 L HN 0.777 nan 8.230 nan 0.000 0.452 67 T N -4.206 110.311 114.554 -0.062 0.000 3.125 67 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 67 T C 1.503 176.152 174.700 -0.086 0.000 0.981 67 T CA 0.262 62.326 62.100 -0.060 0.000 1.069 67 T CB 0.046 68.896 68.868 -0.030 0.000 1.091 67 T HN 0.412 nan 8.240 nan 0.000 0.460 68 E N 1.592 121.746 120.200 -0.077 0.000 2.140 68 E HA 0.164 4.514 4.350 -0.000 0.000 0.191 68 E C 2.077 178.612 176.600 -0.108 0.000 0.973 68 E CA 0.901 57.257 56.400 -0.072 0.000 0.829 68 E CB -0.394 29.281 29.700 -0.042 0.000 0.781 68 E HN 0.545 nan 8.360 nan 0.000 0.466 69 G N 0.828 109.548 108.800 -0.132 0.000 3.233 69 G HA2 0.257 4.217 3.960 -0.000 0.000 0.234 69 G HA3 0.257 4.217 3.960 -0.000 0.000 0.234 69 G C 1.054 175.703 174.900 -0.418 0.000 1.137 69 G CA -0.082 44.922 45.100 -0.160 0.000 0.763 69 G HN 0.386 nan 8.290 nan 0.000 0.549 70 G N 0.633 109.162 108.800 -0.452 0.000 2.468 70 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.311 70 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.311 70 G C 0.536 175.118 174.900 -0.531 0.000 0.942 70 G CA 0.531 45.265 45.100 -0.609 0.000 0.893 70 G HN 0.487 nan 8.290 nan 0.000 0.513 71 Q N -2.067 117.624 119.800 -0.181 0.000 2.314 71 Q HA -0.203 4.137 4.340 -0.000 0.000 0.348 71 Q C 0.643 176.877 176.000 0.389 0.000 1.194 71 Q CA 0.791 56.661 55.803 0.112 0.000 1.137 71 Q CB -0.984 27.860 28.738 0.177 0.000 1.283 71 Q HN 0.728 nan 8.270 nan 0.000 0.295 72 Y N -0.672 119.826 120.300 0.329 0.000 2.457 72 Y HA 0.037 4.587 4.550 -0.000 0.000 0.263 72 Y C 0.430 176.681 175.900 0.584 0.000 1.164 72 Y CA -1.112 57.249 58.100 0.435 0.000 1.274 72 Y CB -0.065 38.570 38.460 0.293 0.000 1.097 72 Y HN 0.450 nan 8.280 nan 0.000 0.523 73 Y N 2.165 122.737 120.300 0.453 0.000 2.849 73 Y HA 0.288 4.838 4.550 -0.000 0.000 0.362 73 Y C 1.121 177.177 175.900 0.260 0.000 1.320 73 Y CA 0.810 59.089 58.100 0.298 0.000 1.678 73 Y CB -0.309 38.264 38.460 0.188 0.000 1.220 73 Y HN 0.396 nan 8.280 nan 0.000 0.518 74 G N 4.297 113.057 108.800 -0.067 0.000 2.226 74 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.176 74 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.176 74 G C -0.826 173.966 174.900 -0.180 0.000 1.042 74 G CA -0.301 44.602 45.100 -0.329 0.000 0.732 74 G HN 0.556 nan 8.290 nan 0.000 0.494 75 W N -0.305 121.072 121.300 0.127 0.000 3.275 75 W HA 0.534 5.194 4.660 -0.000 0.000 0.306 75 W C 0.408 177.083 176.519 0.260 0.000 1.259 75 W CA -0.458 57.006 57.345 0.198 0.000 1.194 75 W CB 1.307 30.897 29.460 0.216 0.000 1.375 75 W HN 0.285 nan 8.180 nan 0.000 0.564 76 S N 1.993 118.063 115.700 0.617 0.000 2.600 76 S HA 0.302 4.771 4.470 -0.000 0.000 0.265 76 S C 1.241 176.060 174.600 0.365 0.000 1.325 76 S CA -0.419 58.099 58.200 0.530 0.000 1.002 76 S CB 1.763 65.423 63.200 0.766 0.000 0.921 76 S HN 0.355 nan 8.310 nan 0.000 0.554 77 R N 0.722 121.335 120.500 0.189 0.000 2.052 77 R HA 0.163 4.503 4.340 -0.000 0.000 0.226 77 R C 0.913 176.891 176.300 -0.538 0.000 1.145 77 R CA 0.921 56.976 56.100 -0.074 0.000 0.952 77 R CB -0.361 29.976 30.300 0.061 0.000 0.847 77 R HN 0.782 nan 8.270 nan 0.000 0.431 78 G N 0.253 108.897 108.800 -0.260 0.000 2.768 78 G HA2 0.319 4.279 3.960 -0.000 0.000 0.297 78 G HA3 0.319 4.279 3.960 -0.000 0.000 0.297 78 G C -0.999 173.847 174.900 -0.090 0.000 1.430 78 G CA -0.738 44.159 45.100 -0.339 0.000 1.030 78 G HN -0.040 nan 8.290 nan 0.000 0.553 79 I N 3.156 123.691 120.570 -0.057 0.000 2.389 79 I HA 0.061 4.231 4.170 -0.000 0.000 0.295 79 I C 0.864 176.928 176.117 -0.089 0.000 1.117 79 I CA -0.558 60.679 61.300 -0.106 0.000 1.317 79 I CB 0.102 37.961 38.000 -0.235 0.000 1.431 79 I HN 0.586 nan 8.210 nan 0.000 0.521 80 N N 6.572 125.240 118.700 -0.054 0.000 2.513 80 N HA 0.106 4.846 4.740 -0.000 0.000 0.268 80 N C -0.215 175.254 175.510 -0.067 0.000 1.180 80 N CA -0.151 52.869 53.050 -0.049 0.000 0.948 80 N CB 1.728 40.204 38.487 -0.018 0.000 1.083 80 N HN 0.462 nan 8.380 nan 0.000 0.455 81 L N 2.764 123.940 121.223 -0.078 0.000 2.664 81 L HA 0.713 5.053 4.340 -0.000 0.000 0.166 81 L C 0.206 177.031 176.870 -0.075 0.000 1.824 81 L CA -0.209 54.578 54.840 -0.087 0.000 3.021 81 L CB 0.118 42.116 42.059 -0.102 0.000 2.992 81 L HN 0.821 nan 8.230 nan 0.000 0.755 82 A N -1.994 120.781 122.820 -0.076 0.000 2.610 82 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 82 A C 0.119 177.665 177.584 -0.062 0.000 1.086 82 A CA 0.020 52.017 52.037 -0.068 0.000 0.677 82 A CB 0.762 19.721 19.000 -0.069 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.414 83 T N 0.213 114.734 114.554 -0.055 0.000 2.639 83 T HA 0.283 4.633 4.350 -0.000 0.000 0.261 83 T C 0.559 175.232 174.700 -0.046 0.000 1.053 83 T CA 2.053 64.124 62.100 -0.048 0.000 1.158 83 T CB -0.245 68.598 68.868 -0.041 0.000 0.863 83 T HN 1.629 nan 8.240 nan 0.000 0.413 84 S N -1.420 114.254 115.700 -0.044 0.000 3.028 84 S HA 0.101 4.571 4.470 -0.000 0.000 0.242 84 S C -0.353 174.226 174.600 -0.035 0.000 0.628 84 S CA 0.027 58.203 58.200 -0.040 0.000 0.803 84 S CB -0.186 62.992 63.200 -0.036 0.000 1.006 84 S HN 0.481 nan 8.310 nan 0.000 0.611 85 D N 1.374 121.754 120.400 -0.034 0.000 3.960 85 D HA -0.280 4.360 4.640 -0.000 0.000 0.428 85 D C 1.538 177.820 176.300 -0.030 0.000 0.534 85 D CA 3.218 57.201 54.000 -0.029 0.000 1.348 85 D CB -0.987 39.800 40.800 -0.022 0.000 0.550 85 D HN 0.738 nan 8.370 nan 0.000 0.304 86 T N -0.231 114.308 114.554 -0.026 0.000 2.848 86 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 86 T C 0.416 175.098 174.700 -0.030 0.000 1.081 86 T CA 2.018 64.103 62.100 -0.024 0.000 1.125 86 T CB -0.124 68.732 68.868 -0.020 0.000 0.848 86 T HN 0.368 nan 8.240 nan 0.000 0.503 87 E N 0.160 120.338 120.200 -0.037 0.000 2.291 87 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 87 E C -2.147 174.419 176.600 -0.058 0.000 0.896 87 E CA -0.700 55.673 56.400 -0.044 0.000 0.774 87 E CB 1.403 31.081 29.700 -0.037 0.000 1.227 87 E HN 0.125 nan 8.360 nan 0.000 0.413 88 D N 2.820 123.175 120.400 -0.076 0.000 2.478 88 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 88 D C -1.950 174.273 176.300 -0.129 0.000 1.364 88 D CA -0.202 53.738 54.000 -0.100 0.000 0.987 88 D CB 1.663 42.393 40.800 -0.117 0.000 1.328 88 D HN 0.188 nan 8.370 nan 0.000 0.584 89 S N 4.438 120.076 115.700 -0.102 0.000 2.640 89 S HA 0.504 4.974 4.470 -0.000 0.000 0.320 89 S C -1.896 172.657 174.600 -0.079 0.000 1.097 89 S CA -1.491 56.649 58.200 -0.099 0.000 1.092 89 S CB 1.513 64.681 63.200 -0.053 0.000 0.988 89 S HN 0.224 nan 8.310 nan 0.000 0.470 90 P HA 0.099 nan 4.420 nan 0.000 0.210 90 P C 0.439 177.764 177.300 0.041 0.000 1.185 90 P CA 1.592 64.677 63.100 -0.024 0.000 0.924 90 P CB -0.075 31.617 31.700 -0.013 0.000 0.786 91 G N -1.157 107.685 108.800 0.070 0.000 3.445 91 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 91 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 91 G C 0.131 175.103 174.900 0.120 0.000 1.113 91 G CA -0.375 44.772 45.100 0.079 0.000 0.974 91 G HN -0.013 nan 8.290 nan 0.000 0.492 92 N N 0.658 119.429 118.700 0.118 0.000 2.493 92 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 92 N C 1.859 177.453 175.510 0.140 0.000 1.041 92 N CA 1.594 54.722 53.050 0.130 0.000 0.904 92 N CB -0.009 38.540 38.487 0.104 0.000 0.948 92 N HN 0.835 nan 8.380 nan 0.000 0.446 93 N N -2.442 116.346 118.700 0.146 0.000 2.177 93 N HA 0.080 4.820 4.740 -0.000 0.000 0.218 93 N C -0.141 175.499 175.510 0.217 0.000 1.182 93 N CA 0.084 53.238 53.050 0.172 0.000 0.882 93 N CB 0.419 39.001 38.487 0.160 0.000 1.052 93 N HN -0.062 nan 8.380 nan 0.000 0.519 94 T N 0.946 115.633 114.554 0.222 0.000 3.163 94 T HA 0.300 4.650 4.350 -0.000 0.000 0.252 94 T C 0.247 175.222 174.700 0.459 0.000 1.056 94 T CA 0.114 62.390 62.100 0.294 0.000 0.947 94 T CB 0.116 69.100 68.868 0.192 0.000 1.016 94 T HN 0.144 nan 8.240 nan 0.000 0.554 95 L N 3.377 124.793 121.223 0.321 0.000 2.377 95 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 95 L C -2.468 174.439 176.870 0.061 0.000 0.991 95 L CA -2.298 52.678 54.840 0.225 0.000 0.851 95 L CB 1.961 44.140 42.059 0.201 0.000 1.218 95 L HN -0.154 nan 8.230 nan 0.000 0.420 96 P HA 0.145 nan 4.420 nan 0.000 0.271 96 P C -0.740 176.428 177.300 -0.220 0.000 1.216 96 P CA -0.071 62.866 63.100 -0.272 0.000 0.771 96 P CB 1.048 32.351 31.700 -0.662 0.000 0.864 97 T N 0.285 114.763 114.554 -0.127 0.000 2.908 97 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 97 T C -0.468 174.212 174.700 -0.034 0.000 1.034 97 T CA -0.718 61.369 62.100 -0.022 0.000 1.010 97 T CB 0.618 69.532 68.868 0.076 0.000 1.068 97 T HN 0.271 nan 8.240 nan 0.000 0.481 98 W N 2.209 123.525 121.300 0.028 0.000 2.314 98 W HA 0.301 4.961 4.660 -0.000 0.000 0.339 98 W C 0.355 176.915 176.519 0.068 0.000 1.293 98 W CA 0.495 57.865 57.345 0.042 0.000 1.288 98 W CB 0.356 29.856 29.460 0.068 0.000 1.186 98 W HN 0.649 nan 8.180 nan 0.000 0.566 99 S N 4.780 120.660 115.700 0.300 0.000 2.472 99 S HA 0.836 5.306 4.470 -0.000 0.000 0.303 99 S C -0.450 174.318 174.600 0.280 0.000 1.099 99 S CA -1.012 57.326 58.200 0.230 0.000 1.077 99 S CB 1.652 64.942 63.200 0.151 0.000 1.031 99 S HN 0.418 nan 8.310 nan 0.000 0.487 100 M N 0.642 120.351 119.600 0.182 0.000 3.012 100 M HA 0.952 5.432 4.480 -0.000 0.000 0.272 100 M C -1.617 174.693 176.300 0.017 0.000 1.187 100 M CA -0.680 54.690 55.300 0.118 0.000 0.813 100 M CB 0.762 33.445 32.600 0.139 0.000 1.626 100 M HN 0.911 nan 8.290 nan 0.000 0.507 101 A N 0.282 123.067 122.820 -0.058 0.000 2.564 101 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 101 A C -1.971 175.476 177.584 -0.228 0.000 1.102 101 A CA -0.698 51.258 52.037 -0.135 0.000 0.660 101 A CB 1.424 20.324 19.000 -0.166 0.000 1.283 101 A HN 1.099 nan 8.150 nan 0.000 0.430 102 K N 1.052 121.275 120.400 -0.295 0.000 2.507 102 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 102 K C -1.476 174.923 176.600 -0.334 0.000 0.943 102 K CA -0.638 55.380 56.287 -0.449 0.000 0.808 102 K CB 1.039 33.136 32.500 -0.671 0.000 1.142 102 K HN 0.514 nan 8.250 nan 0.000 0.426 103 L N 3.863 124.905 121.223 -0.303 0.000 2.313 103 L HA 0.238 4.578 4.340 -0.000 0.000 0.282 103 L C 0.027 176.767 176.870 -0.216 0.000 1.092 103 L CA -0.072 54.625 54.840 -0.238 0.000 0.831 103 L CB 0.799 42.723 42.059 -0.225 0.000 1.159 103 L HN 0.748 nan 8.230 nan 0.000 0.442 104 Q N 3.134 122.826 119.800 -0.180 0.000 2.377 104 Q HA 0.375 4.715 4.340 -0.000 0.000 0.249 104 Q C -0.787 175.138 176.000 -0.126 0.000 1.005 104 Q CA -0.219 55.503 55.803 -0.135 0.000 0.912 104 Q CB 0.737 29.413 28.738 -0.104 0.000 1.223 104 Q HN 0.390 nan 8.270 nan 0.000 0.459 105 L N 6.057 127.207 121.223 -0.122 0.000 2.469 105 L HA 0.649 4.989 4.340 -0.000 0.000 0.253 105 L C -2.010 174.916 176.870 0.093 0.000 1.143 105 L CA -1.860 52.900 54.840 -0.133 0.000 0.804 105 L CB 0.488 42.287 42.059 -0.434 0.000 1.214 105 L HN 0.632 nan 8.230 nan 0.000 0.476 106 P HA 0.366 nan 4.420 nan 0.000 0.290 106 P C -0.802 176.663 177.300 0.275 0.000 1.283 106 P CA -0.861 62.380 63.100 0.234 0.000 0.869 106 P CB 0.862 32.684 31.700 0.202 0.000 1.100 107 M N 1.502 121.172 119.600 0.117 0.000 2.250 107 M HA 0.078 4.557 4.480 -0.000 0.000 0.325 107 M C 0.239 176.506 176.300 -0.055 0.000 1.084 107 M CA 0.353 55.673 55.300 0.033 0.000 1.161 107 M CB 0.005 32.611 32.600 0.010 0.000 1.481 107 M HN 0.245 nan 8.290 nan 0.000 0.449 108 L N 1.936 123.055 121.223 -0.174 0.000 2.793 108 L HA 0.451 4.791 4.340 -0.000 0.000 0.242 108 L C 0.086 176.841 176.870 -0.192 0.000 1.315 108 L CA -0.456 54.218 54.840 -0.278 0.000 1.263 108 L CB 0.306 42.038 42.059 -0.545 0.000 2.076 108 L HN 0.668 nan 8.230 nan 0.000 0.575 109 N N -1.171 117.386 118.700 -0.237 0.000 2.458 109 N HA 0.497 5.237 4.740 -0.000 0.000 0.271 109 N C -1.015 174.491 175.510 -0.007 0.000 1.210 109 N CA -0.618 52.373 53.050 -0.097 0.000 0.978 109 N CB 1.296 39.755 38.487 -0.047 0.000 1.206 109 N HN 0.512 nan 8.380 nan 0.000 0.536 110 E N -0.801 119.476 120.200 0.128 0.000 2.446 110 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 110 E C -1.576 175.153 176.600 0.215 0.000 0.977 110 E CA -0.803 55.727 56.400 0.217 0.000 0.854 110 E CB 1.812 31.576 29.700 0.107 0.000 1.545 110 E HN 0.346 nan 8.360 nan 0.000 0.448 111 D N 0.613 121.091 120.400 0.130 0.000 2.914 111 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 111 D C 0.119 176.420 176.300 0.001 0.000 1.405 111 D CA -0.157 53.863 54.000 0.032 0.000 0.900 111 D CB 0.511 41.277 40.800 -0.057 0.000 1.518 111 D HN 0.388 nan 8.370 nan 0.000 0.548 112 L N 0.608 121.842 121.223 0.017 0.000 2.349 112 L HA -0.013 4.327 4.340 -0.000 0.000 0.220 112 L C 2.294 179.157 176.870 -0.010 0.000 1.130 112 L CA 1.494 56.340 54.840 0.009 0.000 0.791 112 L CB -1.845 40.222 42.059 0.013 0.000 0.918 112 L HN 0.207 nan 8.230 nan 0.000 0.444 113 T N -1.437 113.104 114.554 -0.021 0.000 2.759 113 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 113 T C 1.384 176.056 174.700 -0.047 0.000 1.042 113 T CA 1.788 63.869 62.100 -0.032 0.000 1.140 113 T CB -0.617 68.228 68.868 -0.039 0.000 0.864 113 T HN 0.550 nan 8.240 nan 0.000 0.455 114 C N 1.142 120.400 119.300 -0.069 0.000 2.863 114 C HA 0.410 4.870 4.460 -0.000 0.000 0.284 114 C C 0.687 175.632 174.990 -0.075 0.000 1.426 114 C CA -1.264 57.699 59.018 -0.091 0.000 1.782 114 C CB -1.320 26.328 27.740 -0.153 0.000 2.554 114 C HN 0.554 nan 8.230 nan 0.000 0.566 115 D N 1.846 122.223 120.400 -0.039 0.000 2.782 115 D HA -0.184 4.456 4.640 -0.000 0.000 0.231 115 D C 0.441 176.738 176.300 -0.005 0.000 1.163 115 D CA 1.594 55.585 54.000 -0.014 0.000 0.680 115 D CB -0.400 40.390 40.800 -0.017 0.000 1.062 115 D HN 0.640 nan 8.370 nan 0.000 0.425 116 T N -0.994 113.551 114.554 -0.016 0.000 2.859 116 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 116 T C -0.232 174.608 174.700 0.233 0.000 1.005 116 T CA -0.735 61.378 62.100 0.022 0.000 1.025 116 T CB 1.192 69.921 68.868 -0.232 0.000 0.977 116 T HN 0.164 nan 8.240 nan 0.000 0.458 117 L N 2.689 124.134 121.223 0.371 0.000 2.327 117 L HA 0.601 4.941 4.340 -0.000 0.000 0.258 117 L C -0.409 176.637 176.870 0.293 0.000 1.024 117 L CA -0.844 54.192 54.840 0.325 0.000 0.825 117 L CB 2.447 44.592 42.059 0.143 0.000 1.386 117 L HN 0.664 nan 8.230 nan 0.000 0.417 118 Q N 2.583 122.289 119.800 -0.157 0.000 2.333 118 Q HA 0.701 5.041 4.340 -0.000 0.000 0.267 118 Q C -1.448 174.316 176.000 -0.393 0.000 1.012 118 Q CA -0.614 54.831 55.803 -0.596 0.000 0.824 118 Q CB 2.028 30.132 28.738 -1.057 0.000 1.290 118 Q HN 0.524 nan 8.270 nan 0.000 0.449 119 M N 0.117 119.520 119.600 -0.328 0.000 2.593 119 M HA 0.509 4.989 4.480 -0.000 0.000 0.290 119 M C -1.402 174.772 176.300 -0.210 0.000 1.244 119 M CA -0.943 54.209 55.300 -0.247 0.000 0.857 119 M CB 1.693 34.254 32.600 -0.066 0.000 1.738 119 M HN 0.406 nan 8.290 nan 0.000 0.461 120 W N 1.438 122.705 121.300 -0.055 0.000 2.368 120 W HA 0.271 4.931 4.660 -0.000 0.000 0.316 120 W C 0.205 176.712 176.519 -0.020 0.000 1.375 120 W CA 0.218 57.538 57.345 -0.041 0.000 1.261 120 W CB 0.420 29.864 29.460 -0.025 0.000 1.298 120 W HN 0.541 nan 8.180 nan 0.000 0.539 121 E N 3.104 123.470 120.200 0.276 0.000 2.182 121 E HA 0.463 4.813 4.350 -0.000 0.000 0.258 121 E C -0.664 176.026 176.600 0.149 0.000 0.879 121 E CA -0.630 55.866 56.400 0.160 0.000 0.754 121 E CB 1.079 30.835 29.700 0.093 0.000 1.162 121 E HN 0.492 nan 8.360 nan 0.000 0.419 122 A N 3.430 126.321 122.820 0.119 0.000 2.440 122 A HA 0.300 4.620 4.320 -0.000 0.000 0.251 122 A C 0.593 178.230 177.584 0.089 0.000 1.089 122 A CA -0.258 51.837 52.037 0.096 0.000 0.779 122 A CB 0.892 19.948 19.000 0.094 0.000 1.022 122 A HN 0.519 nan 8.150 nan 0.000 0.492 123 V N 1.535 121.498 119.914 0.082 0.000 3.001 123 V HA 0.152 4.272 4.120 -0.000 0.000 0.228 123 V C 0.962 177.103 176.094 0.078 0.000 1.204 123 V CA 1.421 63.766 62.300 0.075 0.000 1.247 123 V CB -0.141 31.721 31.823 0.065 0.000 1.093 123 V HN 0.982 nan 8.190 nan 0.000 0.504 124 S N -0.920 114.821 115.700 0.070 0.000 2.732 124 S HA 0.847 5.317 4.470 -0.000 0.000 0.293 124 S C -1.100 173.538 174.600 0.063 0.000 1.159 124 S CA -0.558 57.682 58.200 0.067 0.000 0.847 124 S CB 2.435 65.662 63.200 0.045 0.000 1.169 124 S HN 0.508 nan 8.310 nan 0.000 0.501 125 V N 0.334 120.276 119.914 0.047 0.000 2.966 125 V HA 0.483 4.603 4.120 -0.000 0.000 0.288 125 V C -2.113 173.955 176.094 -0.042 0.000 1.380 125 V CA -0.618 61.696 62.300 0.022 0.000 0.966 125 V CB 1.960 33.849 31.823 0.111 0.000 1.115 125 V HN 0.942 nan 8.190 nan 0.000 0.436 126 K N 3.483 123.827 120.400 -0.093 0.000 2.185 126 K HA 0.689 5.009 4.320 -0.000 0.000 0.269 126 K C -0.550 175.905 176.600 -0.242 0.000 0.987 126 K CA -0.382 55.837 56.287 -0.113 0.000 0.865 126 K CB 1.935 34.418 32.500 -0.028 0.000 1.090 126 K HN 0.786 nan 8.250 nan 0.000 0.450 127 T N 1.258 115.614 114.554 -0.329 0.000 2.916 127 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 127 T C -1.690 172.816 174.700 -0.323 0.000 1.064 127 T CA -0.596 61.176 62.100 -0.546 0.000 1.011 127 T CB 1.555 69.748 68.868 -1.126 0.000 1.152 127 T HN 0.688 nan 8.240 nan 0.000 0.510 128 E N 1.872 121.921 120.200 -0.252 0.000 2.422 128 E HA 0.464 4.814 4.350 -0.000 0.000 0.289 128 E C -1.928 174.583 176.600 -0.148 0.000 0.985 128 E CA -0.638 55.673 56.400 -0.149 0.000 0.812 128 E CB 1.982 31.681 29.700 -0.002 0.000 1.226 128 E HN 0.491 nan 8.360 nan 0.000 0.419 129 V N 3.867 123.662 119.914 -0.197 0.000 2.427 129 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 129 V C 0.309 176.312 176.094 -0.152 0.000 1.034 129 V CA -0.515 61.676 62.300 -0.182 0.000 0.893 129 V CB 1.292 32.964 31.823 -0.251 0.000 0.982 129 V HN 0.494 nan 8.190 nan 0.000 0.452 130 V N 1.487 121.359 119.914 -0.070 0.000 3.103 130 V HA 1.046 5.166 4.120 -0.000 0.000 0.318 130 V C 0.867 176.952 176.094 -0.015 0.000 1.114 130 V CA -0.015 62.324 62.300 0.066 0.000 1.020 130 V CB 1.176 33.032 31.823 0.055 0.000 1.085 130 V HN 1.343 nan 8.190 nan 0.000 0.446 131 G N 0.612 109.473 108.800 0.101 0.000 2.163 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.213 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.213 131 G C 0.764 175.651 174.900 -0.021 0.000 0.991 131 G CA 0.562 45.672 45.100 0.016 0.000 0.653 131 G HN 1.174 nan 8.290 nan 0.000 0.518 132 S N 0.334 115.978 115.700 -0.094 0.000 2.374 132 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 132 S C 2.576 177.168 174.600 -0.015 0.000 1.037 132 S CA 2.078 60.144 58.200 -0.225 0.000 1.024 132 S CB -0.716 62.035 63.200 -0.748 0.000 0.861 132 S HN 1.463 nan 8.310 nan 0.000 0.456 133 G N 1.249 110.146 108.800 0.162 0.000 2.450 133 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 133 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 133 G C 1.492 176.427 174.900 0.058 0.000 1.130 133 G CA 1.234 46.412 45.100 0.130 0.000 0.760 133 G HN 0.585 nan 8.290 nan 0.000 0.557 134 S N 0.200 115.920 115.700 0.034 0.000 2.402 134 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 134 S C 2.133 176.746 174.600 0.021 0.000 1.030 134 S CA 0.879 59.088 58.200 0.015 0.000 1.003 134 S CB -0.218 62.967 63.200 -0.024 0.000 0.813 134 S HN 0.107 nan 8.310 nan 0.000 0.477 135 L N 1.291 122.523 121.223 0.015 0.000 2.633 135 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 135 L C 1.550 178.438 176.870 0.029 0.000 1.163 135 L CA 0.903 55.758 54.840 0.024 0.000 0.859 135 L CB -1.451 40.612 42.059 0.008 0.000 0.973 135 L HN 0.469 nan 8.230 nan 0.000 0.451 136 L N -1.106 120.135 121.223 0.030 0.000 2.592 136 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 136 L C 0.840 177.729 176.870 0.032 0.000 1.127 136 L CA -0.063 54.799 54.840 0.036 0.000 0.884 136 L CB 0.067 42.154 42.059 0.047 0.000 1.065 136 L HN 0.140 nan 8.230 nan 0.000 0.457 137 D N 1.362 121.750 120.400 -0.020 0.000 2.344 137 D HA 0.071 4.711 4.640 -0.000 0.000 0.253 137 D C 0.697 176.897 176.300 -0.167 0.000 1.255 137 D CA 0.031 53.926 54.000 -0.174 0.000 0.894 137 D CB 1.657 42.283 40.800 -0.289 0.000 1.067 137 D HN 0.006 nan 8.370 nan 0.000 0.492 138 V N 3.304 123.200 119.914 -0.031 0.000 3.376 138 V HA 0.109 4.229 4.120 -0.000 0.000 0.313 138 V C 1.099 177.238 176.094 0.075 0.000 1.393 138 V CA -0.325 61.995 62.300 0.034 0.000 1.125 138 V CB -0.950 30.918 31.823 0.075 0.000 1.037 138 V HN 0.527 nan 8.190 nan 0.000 0.440 139 H N 1.224 120.277 119.070 -0.029 0.000 3.232 139 H HA 0.709 5.265 4.556 -0.000 0.000 0.162 139 H C 1.035 176.298 175.328 -0.108 0.000 1.531 139 H CA -0.158 55.838 56.048 -0.088 0.000 1.665 139 H CB -0.578 29.129 29.762 -0.092 0.000 1.218 139 H HN 0.458 nan 8.280 nan 0.000 0.888 140 G N -0.357 108.420 108.800 -0.040 0.000 2.894 140 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.247 140 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.247 140 G C -0.952 173.852 174.900 -0.160 0.000 1.442 140 G CA 0.014 45.046 45.100 -0.113 0.000 0.897 140 G HN 0.474 nan 8.290 nan 0.000 0.550 141 F N 2.506 122.442 119.950 -0.024 0.000 2.441 141 F HA 0.366 4.893 4.527 -0.000 0.000 0.337 141 F C 0.964 176.724 175.800 -0.066 0.000 1.182 141 F CA -1.428 56.551 58.000 -0.036 0.000 1.279 141 F CB -0.345 38.638 39.000 -0.027 0.000 1.614 141 F HN 0.440 nan 8.300 nan 0.000 0.574 142 N N 1.117 119.984 118.700 0.278 0.000 2.476 142 N HA 0.317 5.057 4.740 -0.000 0.000 0.276 142 N C -0.355 175.242 175.510 0.144 0.000 1.204 142 N CA -0.992 52.116 53.050 0.098 0.000 0.974 142 N CB 1.320 39.832 38.487 0.041 0.000 1.204 142 N HN 0.174 nan 8.380 nan 0.000 0.543 143 K N 0.425 120.834 120.400 0.015 0.000 2.397 143 K HA 0.130 4.450 4.320 -0.000 0.000 0.265 143 K C -2.267 174.379 176.600 0.077 0.000 0.982 143 K CA -0.486 55.800 56.287 -0.001 0.000 0.931 143 K CB 0.146 32.618 32.500 -0.046 0.000 0.943 143 K HN 0.366 nan 8.250 nan 0.000 0.501 144 P HA 0.246 nan 4.420 nan 0.000 0.295 144 P C -0.025 177.312 177.300 0.062 0.000 1.303 144 P CA -0.674 62.490 63.100 0.107 0.000 0.907 144 P CB 1.001 32.803 31.700 0.170 0.000 1.322 145 T N -1.785 112.804 114.554 0.059 0.000 2.536 145 T HA -0.195 4.155 4.350 -0.000 0.000 0.263 145 T C 0.620 175.341 174.700 0.035 0.000 1.115 145 T CA 1.668 63.794 62.100 0.043 0.000 1.180 145 T CB -0.905 67.988 68.868 0.042 0.000 0.864 145 T HN 0.540 nan 8.240 nan 0.000 0.419 146 D N 1.632 122.054 120.400 0.037 0.000 2.373 146 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 146 D C 0.992 177.309 176.300 0.029 0.000 1.091 146 D CA 0.007 54.023 54.000 0.028 0.000 0.840 146 D CB 1.591 42.408 40.800 0.027 0.000 1.060 146 D HN 0.370 nan 8.370 nan 0.000 0.502 147 T N 0.309 114.871 114.554 0.014 0.000 2.976 147 T HA -0.051 4.299 4.350 -0.000 0.000 0.257 147 T C 2.134 176.829 174.700 -0.008 0.000 1.051 147 T CA 0.633 62.732 62.100 -0.001 0.000 1.141 147 T CB -0.278 68.581 68.868 -0.015 0.000 0.881 147 T HN 0.238 nan 8.240 nan 0.000 0.461 148 V N 3.437 123.349 119.914 -0.003 0.000 2.222 148 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 148 V C 1.683 177.775 176.094 -0.003 0.000 1.060 148 V CA 2.091 64.388 62.300 -0.005 0.000 1.027 148 V CB -0.837 30.986 31.823 0.001 0.000 0.644 148 V HN 0.631 nan 8.190 nan 0.000 0.448 149 N N -0.751 117.954 118.700 0.007 0.000 2.376 149 N HA 0.101 4.841 4.740 -0.000 0.000 0.249 149 N C 0.259 175.785 175.510 0.026 0.000 1.140 149 N CA 0.439 53.496 53.050 0.012 0.000 0.870 149 N CB 0.557 39.052 38.487 0.014 0.000 1.124 149 N HN 0.547 nan 8.380 nan 0.000 0.505 150 T N 0.349 114.917 114.554 0.024 0.000 3.479 150 T HA -0.219 4.131 4.350 -0.000 0.000 0.396 150 T C 0.274 175.033 174.700 0.098 0.000 0.768 150 T CA 1.317 63.448 62.100 0.053 0.000 1.954 150 T CB -0.872 68.022 68.868 0.043 0.000 1.731 150 T HN 0.297 nan 8.240 nan 0.000 0.661 151 K N -0.440 120.004 120.400 0.072 0.000 2.400 151 K HA 0.836 5.156 4.320 -0.000 0.000 0.246 151 K C 0.815 177.452 176.600 0.061 0.000 0.995 151 K CA 0.289 56.615 56.287 0.066 0.000 0.840 151 K CB 1.863 34.388 32.500 0.041 0.000 1.293 151 K HN 0.347 nan 8.250 nan 0.000 0.445 152 G N 0.889 109.718 108.800 0.049 0.000 2.713 152 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 152 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 152 G C -1.376 173.550 174.900 0.044 0.000 1.265 152 G CA -0.345 44.781 45.100 0.043 0.000 1.204 152 G HN 0.414 nan 8.290 nan 0.000 0.545 153 I N 1.074 121.677 120.570 0.055 0.000 2.619 153 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 153 I C 0.094 176.253 176.117 0.071 0.000 1.100 153 I CA -0.673 60.661 61.300 0.056 0.000 1.043 153 I CB 1.818 39.849 38.000 0.052 0.000 1.239 153 I HN 0.405 nan 8.210 nan 0.000 0.420 154 S N 4.092 119.831 115.700 0.065 0.000 2.498 154 S HA 0.132 4.602 4.470 -0.000 0.000 0.314 154 S C 0.211 174.847 174.600 0.061 0.000 1.141 154 S CA -0.122 58.131 58.200 0.087 0.000 1.087 154 S CB -0.401 62.838 63.200 0.064 0.000 1.178 154 S HN 0.632 nan 8.310 nan 0.000 0.533 155 T N 7.863 122.457 114.554 0.066 0.000 2.517 155 T HA -0.045 4.305 4.350 -0.000 0.000 0.229 155 T C -1.600 173.136 174.700 0.059 0.000 1.039 155 T CA -0.234 61.900 62.100 0.058 0.000 1.186 155 T CB -0.146 68.752 68.868 0.050 0.000 1.016 155 T HN 0.508 nan 8.240 nan 0.000 0.475 156 P HA 0.169 nan 4.420 nan 0.000 0.288 156 P C -0.173 177.190 177.300 0.104 0.000 1.291 156 P CA -0.494 62.649 63.100 0.071 0.000 0.766 156 P CB 0.506 32.242 31.700 0.060 0.000 1.242 157 V N -0.283 119.698 119.914 0.112 0.000 2.775 157 V HA 0.237 4.357 4.120 -0.000 0.000 0.299 157 V C 0.813 176.981 176.094 0.123 0.000 1.062 157 V CA 0.397 62.784 62.300 0.145 0.000 1.063 157 V CB 0.072 31.966 31.823 0.118 0.000 0.994 157 V HN 0.572 nan 8.190 nan 0.000 0.483 158 E N 0.741 121.044 120.200 0.173 0.000 2.435 158 E HA 0.658 5.008 4.350 -0.000 0.000 0.272 158 E C -0.166 176.517 176.600 0.138 0.000 1.031 158 E CA -0.295 56.200 56.400 0.158 0.000 0.872 158 E CB 2.352 32.178 29.700 0.209 0.000 1.588 158 E HN 1.109 nan 8.360 nan 0.000 0.460 159 G N 0.415 109.328 108.800 0.188 0.000 2.631 159 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.504 159 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.504 159 G C -0.565 174.260 174.900 -0.125 0.000 1.306 159 G CA -0.415 44.799 45.100 0.190 0.000 0.897 159 G HN 0.387 nan 8.290 nan 0.000 0.520 160 S N 1.090 116.720 115.700 -0.116 0.000 2.558 160 S HA 0.422 4.892 4.470 -0.000 0.000 0.288 160 S C 0.586 175.066 174.600 -0.200 0.000 1.318 160 S CA 0.821 58.975 58.200 -0.077 0.000 1.056 160 S CB 0.621 63.963 63.200 0.237 0.000 0.853 160 S HN 0.757 nan 8.310 nan 0.000 0.505 161 Q N 1.548 121.267 119.800 -0.135 0.000 2.433 161 Q HA 0.690 5.030 4.340 -0.000 0.000 0.279 161 Q C -1.621 174.310 176.000 -0.115 0.000 1.105 161 Q CA -0.960 54.730 55.803 -0.190 0.000 0.815 161 Q CB 1.926 30.572 28.738 -0.154 0.000 1.403 161 Q HN 0.639 nan 8.270 nan 0.000 0.435 162 Y N 0.569 120.547 120.300 -0.537 0.000 2.479 162 Y HA 0.411 4.961 4.550 -0.000 0.000 0.338 162 Y C -1.787 173.668 175.900 -0.742 0.000 1.055 162 Y CA -0.560 57.294 58.100 -0.410 0.000 1.023 162 Y CB 1.946 40.259 38.460 -0.246 0.000 1.287 162 Y HN 0.749 nan 8.280 nan 0.000 0.447 163 H N 4.725 123.891 119.070 0.160 0.000 3.017 163 H HA 0.719 5.275 4.556 -0.000 0.000 0.340 163 H C -1.534 173.880 175.328 0.142 0.000 1.014 163 H CA -0.647 55.488 56.048 0.145 0.000 1.341 163 H CB 1.720 31.517 29.762 0.059 0.000 1.739 163 H HN 0.538 nan 8.280 nan 0.000 0.506 164 V N 3.950 124.084 119.914 0.368 0.000 3.147 164 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 164 V C -1.303 175.140 176.094 0.581 0.000 1.209 164 V CA -0.864 61.675 62.300 0.399 0.000 1.023 164 V CB 3.042 35.097 31.823 0.387 0.000 1.059 164 V HN 0.712 nan 8.190 nan 0.000 0.435 165 F N 1.533 121.767 119.950 0.473 0.000 2.807 165 F HA 0.983 5.510 4.527 -0.000 0.000 0.316 165 F C -0.923 175.238 175.800 0.602 0.000 1.162 165 F CA -0.500 57.813 58.000 0.521 0.000 0.910 165 F CB 1.318 40.553 39.000 0.392 0.000 1.314 165 F HN 0.935 nan 8.300 nan 0.000 0.454 166 A N 1.025 124.110 122.820 0.442 0.000 2.594 166 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 166 A C -2.370 175.471 177.584 0.428 0.000 1.061 166 A CA -0.675 51.515 52.037 0.254 0.000 0.689 166 A CB 1.514 20.613 19.000 0.164 0.000 1.280 166 A HN 1.314 nan 8.150 nan 0.000 0.406 167 V N 1.609 121.744 119.914 0.369 0.000 2.376 167 V HA 0.760 4.880 4.120 -0.000 0.000 0.287 167 V C 0.631 176.830 176.094 0.175 0.000 1.015 167 V CA 0.275 62.763 62.300 0.314 0.000 0.834 167 V CB 1.290 33.338 31.823 0.375 0.000 1.001 167 V HN 1.437 nan 8.190 nan 0.000 0.428 168 G N 2.357 111.233 108.800 0.127 0.000 2.569 168 G HA2 0.580 4.540 3.960 -0.000 0.000 0.300 168 G HA3 0.580 4.540 3.960 -0.000 0.000 0.300 168 G C 0.339 175.253 174.900 0.024 0.000 1.269 168 G CA -0.174 44.944 45.100 0.031 0.000 0.959 168 G HN 0.851 nan 8.290 nan 0.000 0.478 169 G N -0.857 107.909 108.800 -0.058 0.000 3.523 169 G HA2 0.507 4.467 3.960 -0.000 0.000 0.270 169 G HA3 0.507 4.467 3.960 -0.000 0.000 0.270 169 G C 0.187 174.934 174.900 -0.256 0.000 1.134 169 G CA 0.326 45.413 45.100 -0.022 0.000 0.825 169 G HN 0.900 nan 8.290 nan 0.000 0.534 170 E N -0.488 119.261 120.200 -0.753 0.000 2.392 170 E HA 0.248 4.598 4.350 -0.000 0.000 0.281 170 E C -3.289 172.513 176.600 -1.330 0.000 1.088 170 E CA -1.631 54.108 56.400 -1.103 0.000 0.850 170 E CB 1.221 30.659 29.700 -0.437 0.000 1.267 170 E HN -0.050 nan 8.360 nan 0.000 0.438 171 P HA -0.021 nan 4.420 nan 0.000 0.268 171 P C 0.061 177.175 177.300 -0.310 0.000 1.208 171 P CA -0.337 62.506 63.100 -0.428 0.000 0.777 171 P CB 0.673 32.297 31.700 -0.126 0.000 0.875 172 L N 2.450 123.531 121.223 -0.236 0.000 2.410 172 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 172 L C -0.226 176.463 176.870 -0.301 0.000 1.152 172 L CA 0.102 54.787 54.840 -0.259 0.000 0.855 172 L CB 0.006 41.876 42.059 -0.316 0.000 1.129 172 L HN 0.373 nan 8.230 nan 0.000 0.463 173 D N 5.110 125.373 120.400 -0.227 0.000 2.256 173 D HA 0.530 5.170 4.640 -0.000 0.000 0.250 173 D C -0.851 175.321 176.300 -0.214 0.000 1.093 173 D CA -0.021 53.857 54.000 -0.203 0.000 0.882 173 D CB 1.305 42.032 40.800 -0.121 0.000 1.185 173 D HN 0.296 nan 8.370 nan 0.000 0.437 174 L N -0.509 120.587 121.223 -0.212 0.000 2.465 174 L HA 0.516 4.856 4.340 -0.000 0.000 0.257 174 L C -0.903 176.003 176.870 0.059 0.000 0.988 174 L CA -1.014 53.742 54.840 -0.139 0.000 0.827 174 L CB 1.278 43.156 42.059 -0.303 0.000 1.397 174 L HN 0.211 nan 8.230 nan 0.000 0.410 175 Q N 0.308 120.206 119.800 0.164 0.000 2.309 175 Q HA 0.737 5.077 4.340 -0.000 0.000 0.264 175 Q C -0.602 175.602 176.000 0.341 0.000 1.008 175 Q CA -0.559 55.389 55.803 0.240 0.000 0.853 175 Q CB 2.418 31.228 28.738 0.121 0.000 1.314 175 Q HN 1.072 nan 8.270 nan 0.000 0.448 176 G N 2.421 111.350 108.800 0.216 0.000 2.348 176 G HA2 0.586 4.546 3.960 -0.000 0.000 0.312 176 G HA3 0.586 4.546 3.960 -0.000 0.000 0.312 176 G C -1.337 173.523 174.900 -0.066 0.000 1.126 176 G CA -0.371 44.639 45.100 -0.150 0.000 0.865 176 G HN 0.553 nan 8.290 nan 0.000 0.474 177 L N 2.877 124.094 121.223 -0.010 0.000 2.482 177 L HA 0.776 5.116 4.340 -0.000 0.000 0.263 177 L C -1.246 175.642 176.870 0.030 0.000 0.957 177 L CA -0.898 53.921 54.840 -0.034 0.000 0.836 177 L CB 2.127 44.109 42.059 -0.128 0.000 1.324 177 L HN 0.524 nan 8.230 nan 0.000 0.406 178 V N 2.779 122.685 119.914 -0.014 0.000 3.155 178 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 178 V C 0.538 176.647 176.094 0.025 0.000 1.162 178 V CA 0.443 62.754 62.300 0.019 0.000 1.048 178 V CB 2.399 34.236 31.823 0.023 0.000 1.092 178 V HN 1.011 nan 8.190 nan 0.000 0.447 179 T N 0.703 115.283 114.554 0.044 0.000 4.160 179 T HA 0.139 4.489 4.350 -0.000 0.000 0.200 179 T C 0.288 175.003 174.700 0.026 0.000 0.730 179 T CA 0.644 62.763 62.100 0.031 0.000 2.369 179 T CB -0.515 68.377 68.868 0.041 0.000 2.049 179 T HN 0.756 nan 8.240 nan 0.000 0.309 180 D N 1.068 121.480 120.400 0.021 0.000 2.450 180 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 180 D C 0.745 177.056 176.300 0.019 0.000 1.162 180 D CA 0.337 54.342 54.000 0.008 0.000 0.879 180 D CB 0.598 41.391 40.800 -0.010 0.000 1.163 180 D HN 0.615 nan 8.370 nan 0.000 0.472 181 A N 4.052 126.882 122.820 0.017 0.000 2.259 181 A HA 0.020 4.340 4.320 -0.000 0.000 0.208 181 A C 1.778 179.379 177.584 0.028 0.000 1.201 181 A CA 0.381 52.436 52.037 0.030 0.000 0.824 181 A CB -0.019 18.993 19.000 0.020 0.000 0.838 181 A HN 0.556 nan 8.150 nan 0.000 0.485 182 R N -0.665 119.837 120.500 0.003 0.000 2.128 182 R HA 0.071 4.411 4.340 -0.000 0.000 0.211 182 R C 0.413 176.690 176.300 -0.038 0.000 1.067 182 R CA 0.667 56.761 56.100 -0.009 0.000 1.010 182 R CB -0.850 29.438 30.300 -0.019 0.000 0.922 182 R HN 0.264 nan 8.270 nan 0.000 0.457 183 T N 2.946 117.443 114.554 -0.094 0.000 2.232 183 T HA -0.131 4.219 4.350 -0.000 0.000 0.177 183 T C -0.184 174.334 174.700 -0.304 0.000 1.115 183 T CA 0.787 62.723 62.100 -0.274 0.000 2.562 183 T CB -0.286 68.306 68.868 -0.459 0.000 0.912 183 T HN 0.025 nan 8.240 nan 0.000 0.370 184 K N 3.937 124.203 120.400 -0.223 0.000 2.081 184 K HA 0.197 4.517 4.320 -0.000 0.000 0.230 184 K C -0.081 176.447 176.600 -0.119 0.000 1.199 184 K CA 0.026 56.246 56.287 -0.112 0.000 1.130 184 K CB -0.370 32.091 32.500 -0.064 0.000 1.386 184 K HN 0.488 nan 8.250 nan 0.000 0.280 185 Y N 0.894 121.209 120.300 0.024 0.000 2.480 185 Y HA 0.023 4.573 4.550 -0.000 0.000 0.338 185 Y C 0.624 176.545 175.900 0.035 0.000 1.220 185 Y CA -0.220 57.901 58.100 0.034 0.000 1.430 185 Y CB 0.579 39.063 38.460 0.039 0.000 1.311 185 Y HN 0.140 nan 8.280 nan 0.000 0.575 186 K N 2.521 123.046 120.400 0.208 0.000 2.315 186 K HA 0.035 4.355 4.320 -0.000 0.000 0.291 186 K C 0.873 177.550 176.600 0.128 0.000 1.074 186 K CA -0.049 56.314 56.287 0.126 0.000 0.936 186 K CB 0.055 32.616 32.500 0.101 0.000 1.049 186 K HN 0.639 nan 8.250 nan 0.000 0.471 187 E N 0.611 120.875 120.200 0.107 0.000 2.396 187 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 187 E C 0.043 176.680 176.600 0.062 0.000 1.023 187 E CA 0.897 57.350 56.400 0.089 0.000 0.857 187 E CB 0.136 29.881 29.700 0.074 0.000 0.775 187 E HN 0.392 nan 8.360 nan 0.000 0.525 188 E N -0.319 119.914 120.200 0.055 0.000 2.195 188 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 188 E C 0.188 176.809 176.600 0.035 0.000 0.923 188 E CA 0.116 56.538 56.400 0.036 0.000 0.790 188 E CB 1.533 31.252 29.700 0.030 0.000 1.155 188 E HN 0.152 nan 8.360 nan 0.000 0.402 189 G N 1.480 110.290 108.800 0.016 0.000 2.137 189 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.237 189 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.237 189 G C -0.410 174.493 174.900 0.007 0.000 1.002 189 G CA 0.055 45.162 45.100 0.013 0.000 0.702 189 G HN 0.998 nan 8.290 nan 0.000 0.515 190 V N -1.039 118.868 119.914 -0.013 0.000 2.901 190 V HA 0.374 4.493 4.120 -0.000 0.000 0.257 190 V C -0.285 175.786 176.094 -0.039 0.000 1.709 190 V CA -0.299 61.983 62.300 -0.030 0.000 0.926 190 V CB 1.939 33.782 31.823 0.033 0.000 1.291 190 V HN 0.890 nan 8.190 nan 0.000 0.460 191 V N 5.574 125.415 119.914 -0.121 0.000 2.488 191 V HA 0.631 4.751 4.120 -0.000 0.000 0.277 191 V C 0.545 176.798 176.094 0.265 0.000 1.046 191 V CA 0.259 62.541 62.300 -0.030 0.000 0.986 191 V CB 1.043 32.700 31.823 -0.276 0.000 0.989 191 V HN 0.999 nan 8.190 nan 0.000 0.475 192 T N 3.080 117.786 114.554 0.253 0.000 2.907 192 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 192 T C 1.136 176.068 174.700 0.387 0.000 1.066 192 T CA -0.650 61.572 62.100 0.202 0.000 1.012 192 T CB 1.692 70.549 68.868 -0.018 0.000 1.184 192 T HN 0.326 nan 8.240 nan 0.000 0.522 193 I N 0.542 121.224 120.570 0.187 0.000 2.194 193 I HA -0.239 3.931 4.170 -0.000 0.000 0.246 193 I C 2.426 178.661 176.117 0.196 0.000 1.093 193 I CA 1.372 62.805 61.300 0.222 0.000 1.355 193 I CB -1.369 36.607 38.000 -0.039 0.000 1.046 193 I HN 0.656 nan 8.210 nan 0.000 0.413 194 K N 1.071 121.546 120.400 0.124 0.000 2.057 194 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 194 K C 1.772 178.439 176.600 0.112 0.000 1.049 194 K CA 2.029 58.380 56.287 0.106 0.000 0.931 194 K CB -2.004 30.551 32.500 0.092 0.000 0.714 194 K HN 0.411 nan 8.250 nan 0.000 0.440 195 T N 1.130 115.762 114.554 0.129 0.000 2.946 195 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 195 T C 1.661 176.425 174.700 0.106 0.000 1.104 195 T CA 1.379 63.542 62.100 0.105 0.000 1.114 195 T CB -0.110 68.819 68.868 0.102 0.000 0.867 195 T HN 0.316 nan 8.240 nan 0.000 0.513 196 I N -0.402 120.260 120.570 0.153 0.000 3.650 196 I HA 0.271 4.441 4.170 -0.000 0.000 0.261 196 I C 0.869 177.050 176.117 0.107 0.000 1.154 196 I CA 0.417 61.792 61.300 0.125 0.000 1.418 196 I CB 0.060 38.146 38.000 0.143 0.000 1.539 196 I HN -0.013 nan 8.210 nan 0.000 0.449 197 T N 1.923 116.555 114.554 0.129 0.000 2.870 197 T HA 0.080 4.430 4.350 -0.000 0.000 0.300 197 T C 0.707 175.452 174.700 0.074 0.000 0.989 197 T CA -0.331 61.823 62.100 0.089 0.000 1.139 197 T CB 0.284 69.202 68.868 0.084 0.000 0.920 197 T HN 0.101 nan 8.240 nan 0.000 0.537 198 K N 3.949 124.382 120.400 0.055 0.000 2.668 198 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 198 K C 0.307 176.934 176.600 0.045 0.000 1.016 198 K CA 0.451 56.767 56.287 0.048 0.000 1.131 198 K CB -0.277 32.245 32.500 0.037 0.000 0.891 198 K HN 0.605 nan 8.250 nan 0.000 0.499 199 K N -0.349 120.081 120.400 0.050 0.000 2.283 199 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 199 K C -0.912 175.718 176.600 0.050 0.000 1.066 199 K CA -0.906 55.407 56.287 0.044 0.000 0.891 199 K CB 1.140 33.661 32.500 0.036 0.000 1.438 199 K HN -0.196 nan 8.250 nan 0.000 0.464 200 D N 0.929 121.355 120.400 0.043 0.000 2.313 200 D HA 0.199 4.839 4.640 -0.000 0.000 0.247 200 D C 0.055 176.379 176.300 0.041 0.000 1.094 200 D CA -0.082 53.945 54.000 0.046 0.000 0.925 200 D CB 0.765 41.589 40.800 0.040 0.000 1.188 200 D HN 0.262 nan 8.370 nan 0.000 0.430 201 M N 0.544 120.171 119.600 0.045 0.000 2.231 201 M HA 0.065 4.545 4.480 -0.000 0.000 0.299 201 M C -0.399 175.917 176.300 0.025 0.000 1.076 201 M CA 0.684 56.005 55.300 0.034 0.000 1.152 201 M CB 0.430 33.055 32.600 0.042 0.000 1.414 201 M HN 0.085 nan 8.290 nan 0.000 0.439 202 V N 0.778 120.702 119.914 0.018 0.000 3.114 202 V HA 0.320 4.440 4.120 -0.000 0.000 0.308 202 V C 0.415 176.514 176.094 0.008 0.000 1.168 202 V CA -1.017 61.291 62.300 0.014 0.000 1.015 202 V CB 1.706 33.537 31.823 0.013 0.000 1.050 202 V HN 0.945 nan 8.190 nan 0.000 0.433 203 N N 2.020 120.724 118.700 0.007 0.000 2.132 203 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 203 N C 1.184 176.694 175.510 0.001 0.000 1.015 203 N CA 2.085 55.137 53.050 0.004 0.000 0.864 203 N CB -0.530 37.959 38.487 0.003 0.000 1.006 203 N HN 0.817 nan 8.380 nan 0.000 0.430 204 K N 0.342 120.743 120.400 0.002 0.000 2.074 204 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 204 K C 1.453 178.050 176.600 -0.005 0.000 1.048 204 K CA 1.925 58.212 56.287 -0.000 0.000 0.926 204 K CB -0.240 32.262 32.500 0.004 0.000 0.713 204 K HN 0.252 nan 8.250 nan 0.000 0.444 205 D N 0.711 121.108 120.400 -0.006 0.000 2.123 205 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 205 D C 1.730 178.015 176.300 -0.025 0.000 0.992 205 D CA 0.994 54.982 54.000 -0.019 0.000 0.833 205 D CB -0.132 40.654 40.800 -0.024 0.000 0.954 205 D HN 0.210 nan 8.370 nan 0.000 0.455 206 Q N 0.202 119.994 119.800 -0.014 0.000 2.515 206 Q HA -0.116 4.224 4.340 -0.000 0.000 0.215 206 Q C 1.066 177.055 176.000 -0.018 0.000 0.983 206 Q CA 0.992 56.788 55.803 -0.011 0.000 0.905 206 Q CB 0.236 28.973 28.738 -0.002 0.000 0.961 206 Q HN 0.433 nan 8.270 nan 0.000 0.503 207 V N -4.401 115.499 119.914 -0.023 0.000 3.309 207 V HA 0.359 4.479 4.120 -0.000 0.000 0.268 207 V C -0.163 175.910 176.094 -0.036 0.000 1.631 207 V CA -0.189 62.094 62.300 -0.029 0.000 1.018 207 V CB 0.831 32.643 31.823 -0.018 0.000 0.841 207 V HN 0.129 nan 8.190 nan 0.000 0.418 208 L N 1.596 122.802 121.223 -0.029 0.000 5.279 208 L HA 0.357 4.697 4.340 -0.000 0.000 0.237 208 L C -1.720 175.145 176.870 -0.008 0.000 1.169 208 L CA 0.054 54.879 54.840 -0.025 0.000 1.150 208 L CB -0.120 41.925 42.059 -0.023 0.000 1.696 208 L HN 0.317 nan 8.230 nan 0.000 0.533 209 N N 5.195 123.893 118.700 -0.003 0.000 2.469 209 N HA 0.564 5.304 4.740 -0.000 0.000 0.253 209 N C -2.046 173.480 175.510 0.026 0.000 0.970 209 N CA -2.224 50.832 53.050 0.011 0.000 0.940 209 N CB 1.907 40.400 38.487 0.011 0.000 1.128 209 N HN 0.234 nan 8.380 nan 0.000 0.503 210 P HA -0.051 nan 4.420 nan 0.000 0.226 210 P C 0.563 177.885 177.300 0.038 0.000 1.146 210 P CA 0.740 63.857 63.100 0.028 0.000 0.773 210 P CB 0.296 32.007 31.700 0.018 0.000 0.772 211 I N -2.011 118.585 120.570 0.043 0.000 2.585 211 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 211 I C 0.986 177.153 176.117 0.085 0.000 1.129 211 I CA 0.956 62.287 61.300 0.052 0.000 1.455 211 I CB -1.176 36.851 38.000 0.045 0.000 1.111 211 I HN -0.281 nan 8.210 nan 0.000 0.433 212 S N 3.378 119.134 115.700 0.094 0.000 4.117 212 S HA 0.148 4.618 4.470 -0.000 0.000 0.191 212 S C 0.235 174.986 174.600 0.251 0.000 1.308 212 S CA 0.057 58.351 58.200 0.156 0.000 0.906 212 S CB -0.974 62.263 63.200 0.061 0.000 1.565 212 S HN 0.236 nan 8.310 nan 0.000 0.439 213 K N 0.933 121.469 120.400 0.227 0.000 2.395 213 K HA 0.884 5.204 4.320 -0.000 0.000 0.247 213 K C -0.247 176.401 176.600 0.080 0.000 0.973 213 K CA -0.794 55.601 56.287 0.179 0.000 0.828 213 K CB 2.274 34.817 32.500 0.071 0.000 1.272 213 K HN 0.342 nan 8.250 nan 0.000 0.439 214 A N 0.877 123.635 122.820 -0.104 0.000 2.806 214 A HA 0.604 4.923 4.320 -0.000 0.000 0.310 214 A C -1.633 175.722 177.584 -0.382 0.000 1.169 214 A CA -0.669 51.186 52.037 -0.303 0.000 0.621 214 A CB 1.161 19.791 19.000 -0.616 0.000 1.412 214 A HN 0.439 nan 8.150 nan 0.000 0.576 215 K N -0.594 119.526 120.400 -0.467 0.000 2.409 215 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 215 K C 0.440 176.643 176.600 -0.662 0.000 1.036 215 K CA -0.734 55.287 56.287 -0.443 0.000 0.871 215 K CB 1.548 33.904 32.500 -0.240 0.000 1.374 215 K HN 0.526 nan 8.250 nan 0.000 0.459 216 L N 1.371 122.312 121.223 -0.470 0.000 2.240 216 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 216 L C 1.203 178.072 176.870 -0.002 0.000 1.106 216 L CA 1.511 56.109 54.840 -0.403 0.000 0.793 216 L CB -0.515 41.398 42.059 -0.243 0.000 0.927 216 L HN 0.809 nan 8.230 nan 0.000 0.446 217 D N -0.067 120.349 120.400 0.026 0.000 6.734 217 D HA -0.378 4.262 4.640 -0.000 0.000 0.249 217 D C 1.595 177.967 176.300 0.120 0.000 1.914 217 D CA 2.149 56.203 54.000 0.090 0.000 0.743 217 D CB -0.318 40.521 40.800 0.064 0.000 0.703 217 D HN 0.148 nan 8.370 nan 0.000 0.928 218 K N 0.218 120.755 120.400 0.227 0.000 2.143 218 K HA 0.223 4.543 4.320 -0.000 0.000 0.209 218 K C 0.130 176.795 176.600 0.108 0.000 1.042 218 K CA 1.147 57.484 56.287 0.083 0.000 1.000 218 K CB -0.025 32.392 32.500 -0.139 0.000 1.134 218 K HN 0.605 nan 8.250 nan 0.000 0.456 219 D N -3.692 116.792 120.400 0.140 0.000 10.536 219 D HA -0.079 4.561 4.640 -0.000 0.000 0.309 219 D C 0.042 176.402 176.300 0.100 0.000 3.137 219 D CA 0.770 54.871 54.000 0.168 0.000 2.811 219 D CB -0.862 40.008 40.800 0.116 0.000 1.337 219 D HN 0.518 nan 8.370 nan 0.000 0.958 220 G N 1.001 109.884 108.800 0.138 0.000 2.380 220 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.298 220 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.298 220 G C 0.674 175.610 174.900 0.059 0.000 0.989 220 G CA 1.726 46.887 45.100 0.102 0.000 0.836 220 G HN 0.715 nan 8.290 nan 0.000 0.511 221 M N -2.721 116.902 119.600 0.039 0.000 1.999 221 M HA 0.402 4.882 4.480 -0.000 0.000 0.312 221 M C -0.190 176.051 176.300 -0.099 0.000 0.982 221 M CA 0.030 55.269 55.300 -0.102 0.000 1.125 221 M CB 0.787 33.205 32.600 -0.304 0.000 2.053 221 M HN 0.092 nan 8.290 nan 0.000 0.703 222 Y N 3.005 123.368 120.300 0.104 0.000 2.425 222 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 222 Y C -2.180 173.909 175.900 0.315 0.000 0.976 222 Y CA -2.642 55.565 58.100 0.178 0.000 1.190 222 Y CB -0.093 38.355 38.460 -0.020 0.000 1.136 222 Y HN 0.084 nan 8.280 nan 0.000 0.517 223 P HA 0.009 nan 4.420 nan 0.000 0.271 223 P C 0.512 177.911 177.300 0.166 0.000 1.218 223 P CA 0.007 63.211 63.100 0.175 0.000 0.780 223 P CB 2.015 33.759 31.700 0.074 0.000 0.901 224 V N 2.078 121.914 119.914 -0.129 0.000 2.719 224 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 224 V C 2.457 178.356 176.094 -0.325 0.000 1.065 224 V CA 1.486 63.581 62.300 -0.341 0.000 1.086 224 V CB -1.406 29.937 31.823 -0.800 0.000 0.700 224 V HN 0.624 nan 8.190 nan 0.000 0.467 225 E N 0.025 120.092 120.200 -0.222 0.000 2.396 225 E HA -0.173 4.177 4.350 -0.000 0.000 0.200 225 E C 1.804 178.324 176.600 -0.133 0.000 1.023 225 E CA 1.188 57.520 56.400 -0.115 0.000 0.857 225 E CB 0.065 29.785 29.700 0.032 0.000 0.775 225 E HN 0.674 nan 8.360 nan 0.000 0.525 226 I N -1.649 118.751 120.570 -0.285 0.000 3.345 226 I HA 0.075 4.245 4.170 -0.000 0.000 0.258 226 I C 0.130 175.832 176.117 -0.693 0.000 1.134 226 I CA -0.214 60.773 61.300 -0.521 0.000 1.457 226 I CB 0.036 37.532 38.000 -0.841 0.000 1.425 226 I HN 0.006 nan 8.210 nan 0.000 0.461 227 W N 2.405 123.562 121.300 -0.238 0.000 2.376 227 W HA 0.440 5.100 4.660 -0.000 0.000 0.322 227 W C -0.098 176.189 176.519 -0.386 0.000 1.160 227 W CA -0.189 57.022 57.345 -0.223 0.000 1.218 227 W CB 0.396 29.757 29.460 -0.164 0.000 1.205 227 W HN -0.002 nan 8.180 nan 0.000 0.559 228 H N 1.806 121.024 119.070 0.247 0.000 2.895 228 H HA 0.245 4.801 4.556 -0.000 0.000 0.373 228 H C -2.387 172.905 175.328 -0.060 0.000 1.174 228 H CA -2.346 53.803 56.048 0.169 0.000 1.144 228 H CB 1.816 31.647 29.762 0.115 0.000 1.793 228 H HN 0.068 nan 8.280 nan 0.000 0.551 229 P HA -0.088 nan 4.420 nan 0.000 0.261 229 P C -0.326 176.836 177.300 -0.230 0.000 1.203 229 P CA 0.395 63.226 63.100 -0.448 0.000 0.767 229 P CB 0.529 31.508 31.700 -1.202 0.000 0.785 230 D N 5.647 126.000 120.400 -0.079 0.000 2.249 230 D HA 0.200 4.840 4.640 -0.000 0.000 0.246 230 D C -2.077 174.276 176.300 0.088 0.000 1.114 230 D CA -2.767 51.245 54.000 0.020 0.000 0.854 230 D CB 0.545 41.356 40.800 0.018 0.000 1.132 230 D HN 0.197 nan 8.370 nan 0.000 0.461 231 P HA 0.203 nan 4.420 nan 0.000 0.252 231 P C -0.522 176.800 177.300 0.036 0.000 1.727 231 P CA -0.371 62.794 63.100 0.108 0.000 1.134 231 P CB 0.178 31.934 31.700 0.093 0.000 1.876 232 A N 4.492 127.326 122.820 0.022 0.000 2.483 232 A HA 0.045 4.365 4.320 -0.000 0.000 0.238 232 A C 1.797 179.373 177.584 -0.012 0.000 1.070 232 A CA -0.223 51.811 52.037 -0.003 0.000 0.770 232 A CB 0.217 19.204 19.000 -0.022 0.000 1.008 232 A HN 0.529 nan 8.150 nan 0.000 0.497 233 K N 1.883 122.276 120.400 -0.013 0.000 2.117 233 K HA -0.231 4.089 4.320 -0.000 0.000 0.215 233 K C 0.085 176.670 176.600 -0.025 0.000 1.053 233 K CA 1.999 58.276 56.287 -0.016 0.000 0.935 233 K CB -0.485 32.008 32.500 -0.013 0.000 0.719 233 K HN 0.718 nan 8.250 nan 0.000 0.460 234 N N 0.617 119.300 118.700 -0.028 0.000 2.238 234 N HA 0.264 5.004 4.740 -0.000 0.000 0.302 234 N C -1.553 173.929 175.510 -0.046 0.000 1.072 234 N CA -0.592 52.437 53.050 -0.035 0.000 0.792 234 N CB 2.293 40.764 38.487 -0.028 0.000 1.425 234 N HN 0.093 nan 8.380 nan 0.000 0.478 235 E N 0.395 120.560 120.200 -0.058 0.000 2.335 235 E HA 0.233 4.583 4.350 -0.000 0.000 0.280 235 E C -1.225 175.329 176.600 -0.076 0.000 0.918 235 E CA -0.431 55.926 56.400 -0.071 0.000 0.765 235 E CB 1.277 30.926 29.700 -0.086 0.000 1.218 235 E HN 0.455 nan 8.360 nan 0.000 0.425 236 N N 1.618 120.269 118.700 -0.081 0.000 2.275 236 N HA 0.226 4.966 4.740 -0.000 0.000 0.236 236 N C -1.429 174.038 175.510 -0.071 0.000 1.154 236 N CA 0.177 53.185 53.050 -0.071 0.000 0.866 236 N CB 0.724 39.167 38.487 -0.073 0.000 1.093 236 N HN 0.389 nan 8.380 nan 0.000 0.515 237 T N -0.445 114.060 114.554 -0.081 0.000 2.900 237 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 237 T C -0.614 174.013 174.700 -0.123 0.000 1.044 237 T CA -0.836 61.228 62.100 -0.060 0.000 0.995 237 T CB 1.979 70.820 68.868 -0.046 0.000 1.072 237 T HN -0.132 nan 8.240 nan 0.000 0.473 238 R N 2.003 122.442 120.500 -0.102 0.000 2.295 238 R HA 0.507 4.846 4.340 -0.000 0.000 0.324 238 R C -1.131 174.877 176.300 -0.487 0.000 0.968 238 R CA -0.701 55.205 56.100 -0.323 0.000 0.837 238 R CB 0.883 31.180 30.300 -0.004 0.000 1.133 238 R HN 0.835 nan 8.270 nan 0.000 0.450 239 Y N 0.820 120.568 120.300 -0.919 0.000 2.602 239 Y HA 0.858 5.408 4.550 -0.000 0.000 0.342 239 Y C -1.026 174.039 175.900 -1.390 0.000 1.029 239 Y CA -2.100 55.497 58.100 -0.838 0.000 1.080 239 Y CB 1.286 39.546 38.460 -0.334 0.000 1.284 239 Y HN 0.332 nan 8.280 nan 0.000 0.485 240 F N -0.607 119.338 119.950 -0.007 0.000 2.725 240 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 240 F C -0.092 175.745 175.800 0.061 0.000 1.132 240 F CA -1.185 56.835 58.000 0.033 0.000 0.957 240 F CB 1.705 40.660 39.000 -0.074 0.000 1.286 240 F HN 0.974 nan 8.300 nan 0.000 0.440 241 G N 1.068 110.051 108.800 0.305 0.000 2.328 241 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 241 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 241 G C -2.464 172.457 174.900 0.035 0.000 1.413 241 G CA -0.755 44.448 45.100 0.172 0.000 0.817 241 G HN 1.330 nan 8.290 nan 0.000 0.546 242 N N -1.898 116.759 118.700 -0.072 0.000 2.396 242 N HA 0.657 5.397 4.740 -0.000 0.000 0.275 242 N C -1.609 173.791 175.510 -0.184 0.000 1.218 242 N CA -0.946 52.049 53.050 -0.092 0.000 0.812 242 N CB 2.387 40.878 38.487 0.007 0.000 1.592 242 N HN 0.848 nan 8.380 nan 0.000 0.480 243 Y N 0.588 120.743 120.300 -0.241 0.000 2.446 243 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 243 Y C -1.266 174.601 175.900 -0.055 0.000 1.055 243 Y CA -0.553 57.447 58.100 -0.167 0.000 1.101 243 Y CB 2.110 40.520 38.460 -0.084 0.000 1.221 243 Y HN 0.696 nan 8.280 nan 0.000 0.460 244 T N 4.119 118.237 114.554 -0.726 0.000 3.160 244 T HA 0.456 4.806 4.350 -0.000 0.000 0.346 244 T C 0.272 174.449 174.700 -0.870 0.000 1.027 244 T CA -0.415 61.308 62.100 -0.628 0.000 1.287 244 T CB 0.274 68.991 68.868 -0.252 0.000 0.997 244 T HN 0.996 nan 8.240 nan 0.000 0.518 245 G N 0.901 108.864 108.800 -1.395 0.000 2.529 245 G HA2 0.662 4.622 3.960 -0.000 0.000 0.277 245 G HA3 0.662 4.622 3.960 -0.000 0.000 0.277 245 G C 0.510 175.323 174.900 -0.146 0.000 1.383 245 G CA 0.185 44.875 45.100 -0.683 0.000 1.050 245 G HN 1.445 nan 8.290 nan 0.000 0.526 246 G N -3.308 105.542 108.800 0.085 0.000 2.515 246 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 246 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 246 G C 0.550 175.588 174.900 0.230 0.000 1.274 246 G CA 0.619 45.786 45.100 0.112 0.000 0.874 246 G HN 1.584 nan 8.290 nan 0.000 0.631 247 T N -3.864 110.812 114.554 0.204 0.000 3.033 247 T HA 0.207 4.557 4.350 -0.000 0.000 0.248 247 T C 1.965 176.845 174.700 0.301 0.000 1.040 247 T CA 2.239 64.495 62.100 0.260 0.000 1.133 247 T CB -0.006 68.931 68.868 0.115 0.000 0.895 247 T HN 1.797 nan 8.240 nan 0.000 0.465 248 T N -0.205 114.465 114.554 0.194 0.000 3.091 248 T HA 0.243 4.593 4.350 -0.000 0.000 0.277 248 T C 0.345 175.117 174.700 0.120 0.000 0.996 248 T CA -0.381 61.820 62.100 0.168 0.000 0.897 248 T CB -0.386 68.549 68.868 0.112 0.000 1.109 248 T HN 0.254 nan 8.240 nan 0.000 0.534 249 T N 5.193 119.808 114.554 0.102 0.000 2.822 249 T HA 0.181 4.531 4.350 -0.000 0.000 0.288 249 T C -2.564 172.156 174.700 0.033 0.000 0.991 249 T CA -0.413 61.713 62.100 0.045 0.000 1.176 249 T CB 0.250 69.124 68.868 0.010 0.000 0.951 249 T HN 0.201 nan 8.240 nan 0.000 0.526 250 P HA 0.264 nan 4.420 nan 0.000 0.276 250 P C -2.376 174.923 177.300 -0.002 0.000 1.230 250 P CA -1.384 61.727 63.100 0.017 0.000 0.776 250 P CB 0.049 31.759 31.700 0.016 0.000 0.888 251 P HA 0.188 nan 4.420 nan 0.000 0.274 251 P C -0.931 176.355 177.300 -0.024 0.000 1.231 251 P CA 0.035 63.127 63.100 -0.012 0.000 0.790 251 P CB 0.594 32.287 31.700 -0.012 0.000 0.951 252 V N -0.030 119.863 119.914 -0.034 0.000 3.178 252 V HA 0.796 4.916 4.120 -0.000 0.000 0.302 252 V C -1.046 174.976 176.094 -0.119 0.000 1.262 252 V CA -0.845 61.416 62.300 -0.065 0.000 1.030 252 V CB 1.821 33.615 31.823 -0.047 0.000 1.074 252 V HN 0.437 nan 8.190 nan 0.000 0.438 253 L N 0.536 121.655 121.223 -0.173 0.000 2.869 253 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 253 L C -1.653 175.039 176.870 -0.298 0.000 1.011 253 L CA -0.193 54.481 54.840 -0.277 0.000 0.913 253 L CB 2.435 44.263 42.059 -0.385 0.000 1.490 253 L HN 0.777 nan 8.230 nan 0.000 0.410 254 Q N 1.411 121.014 119.800 -0.328 0.000 2.400 254 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 254 Q C -1.233 174.649 176.000 -0.197 0.000 1.008 254 Q CA -0.066 55.594 55.803 -0.237 0.000 0.841 254 Q CB 0.696 29.348 28.738 -0.144 0.000 1.220 254 Q HN 0.300 nan 8.270 nan 0.000 0.474 255 F N 1.673 121.569 119.950 -0.091 0.000 2.605 255 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 255 F C 0.332 176.083 175.800 -0.081 0.000 1.236 255 F CA 0.067 58.013 58.000 -0.090 0.000 1.267 255 F CB 0.399 39.352 39.000 -0.078 0.000 1.632 255 F HN 0.110 nan 8.300 nan 0.000 0.639 256 T N 1.572 116.214 114.554 0.146 0.000 2.952 256 T HA 0.160 4.510 4.350 -0.000 0.000 0.305 256 T C 0.873 175.589 174.700 0.027 0.000 1.064 256 T CA -0.619 61.519 62.100 0.063 0.000 1.008 256 T CB 1.082 69.971 68.868 0.034 0.000 1.078 256 T HN 0.509 nan 8.240 nan 0.000 0.459 257 N N 1.849 120.554 118.700 0.008 0.000 2.368 257 N HA -0.069 4.671 4.740 -0.000 0.000 0.176 257 N C 1.573 177.090 175.510 0.012 0.000 1.021 257 N CA 1.673 54.726 53.050 0.004 0.000 0.888 257 N CB -0.075 38.395 38.487 -0.028 0.000 0.995 257 N HN 0.526 nan 8.380 nan 0.000 0.437 258 T N 0.161 114.718 114.554 0.004 0.000 2.652 258 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 258 T C 0.704 175.407 174.700 0.004 0.000 1.039 258 T CA 0.763 62.865 62.100 0.003 0.000 1.153 258 T CB -0.137 68.730 68.868 -0.000 0.000 0.863 258 T HN 0.056 nan 8.240 nan 0.000 0.428 259 L N 1.805 123.026 121.223 -0.002 0.000 2.334 259 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 259 L C 0.049 176.908 176.870 -0.018 0.000 1.013 259 L CA -0.267 54.568 54.840 -0.008 0.000 0.816 259 L CB 1.640 43.694 42.059 -0.009 0.000 1.278 259 L HN 0.263 nan 8.230 nan 0.000 0.431 260 T N 0.486 115.033 114.554 -0.012 0.000 2.928 260 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 260 T C 0.084 174.775 174.700 -0.014 0.000 1.008 260 T CA -0.459 61.632 62.100 -0.015 0.000 1.057 260 T CB 1.769 70.638 68.868 0.002 0.000 1.018 260 T HN 0.498 nan 8.240 nan 0.000 0.493 261 T N 1.619 116.164 114.554 -0.015 0.000 2.863 261 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 261 T C -0.409 174.319 174.700 0.047 0.000 1.009 261 T CA -0.613 61.487 62.100 0.000 0.000 0.989 261 T CB 1.260 70.098 68.868 -0.050 0.000 1.004 261 T HN 0.441 nan 8.240 nan 0.000 0.455 262 V N 4.899 124.855 119.914 0.069 0.000 2.364 262 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 262 V C 1.224 177.398 176.094 0.134 0.000 1.036 262 V CA -0.479 61.875 62.300 0.089 0.000 0.880 262 V CB 0.732 32.596 31.823 0.068 0.000 0.991 262 V HN 0.837 nan 8.190 nan 0.000 0.460 263 L N 3.631 124.937 121.223 0.138 0.000 2.551 263 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 263 L C 0.891 177.817 176.870 0.094 0.000 1.153 263 L CA 0.234 55.165 54.840 0.152 0.000 0.851 263 L CB -0.291 41.855 42.059 0.146 0.000 0.959 263 L HN 0.425 nan 8.230 nan 0.000 0.451 264 L N 2.128 123.397 121.223 0.076 0.000 2.601 264 L HA -0.081 4.259 4.340 -0.000 0.000 0.277 264 L C 0.812 177.702 176.870 0.034 0.000 1.219 264 L CA 0.529 55.400 54.840 0.051 0.000 0.915 264 L CB -0.214 41.872 42.059 0.046 0.000 1.160 264 L HN 0.203 nan 8.230 nan 0.000 0.494 265 D N 2.662 123.075 120.400 0.020 0.000 2.384 265 D HA -0.072 4.568 4.640 -0.000 0.000 0.244 265 D C 0.739 177.039 176.300 0.000 0.000 1.251 265 D CA -0.232 53.768 54.000 0.001 0.000 0.961 265 D CB 0.622 41.419 40.800 -0.005 0.000 1.116 265 D HN 0.554 nan 8.370 nan 0.000 0.484 266 E N -0.873 119.320 120.200 -0.011 0.000 2.273 266 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 266 E C 0.616 177.214 176.600 -0.002 0.000 1.002 266 E CA 1.269 57.663 56.400 -0.010 0.000 0.828 266 E CB 0.051 29.740 29.700 -0.018 0.000 0.747 266 E HN 0.406 nan 8.360 nan 0.000 0.491 267 N N -1.289 117.411 118.700 0.001 0.000 2.197 267 N HA 0.143 4.883 4.740 -0.000 0.000 0.228 267 N C -0.245 175.272 175.510 0.012 0.000 1.212 267 N CA 0.576 53.629 53.050 0.005 0.000 0.883 267 N CB 1.701 40.189 38.487 0.002 0.000 1.107 267 N HN 0.106 nan 8.380 nan 0.000 0.519 268 G N 1.019 109.828 108.800 0.015 0.000 2.623 268 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.281 268 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.281 268 G C 0.162 175.078 174.900 0.027 0.000 1.087 268 G CA 0.124 45.238 45.100 0.023 0.000 1.244 268 G HN 0.177 nan 8.290 nan 0.000 0.544 269 V N 0.548 120.478 119.914 0.027 0.000 3.151 269 V HA 0.610 4.730 4.120 -0.000 0.000 0.235 269 V C 2.143 178.259 176.094 0.037 0.000 1.501 269 V CA 1.849 64.167 62.300 0.030 0.000 1.211 269 V CB -0.057 31.779 31.823 0.020 0.000 1.049 269 V HN 2.520 nan 8.190 nan 0.000 0.455 270 G N 1.635 110.455 108.800 0.033 0.000 2.601 270 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.261 270 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.261 270 G C -2.890 172.032 174.900 0.037 0.000 1.289 270 G CA -0.004 45.122 45.100 0.043 0.000 0.920 270 G HN 0.393 nan 8.290 nan 0.000 0.571 271 P HA 0.725 nan 4.420 nan 0.000 0.285 271 P C -0.643 176.694 177.300 0.062 0.000 1.280 271 P CA -0.701 62.424 63.100 0.041 0.000 0.862 271 P CB 1.163 32.889 31.700 0.043 0.000 1.153 272 L N 0.159 121.415 121.223 0.055 0.000 2.354 272 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 272 L C -0.697 176.226 176.870 0.088 0.000 1.008 272 L CA -0.481 54.407 54.840 0.079 0.000 0.819 272 L CB 1.486 43.578 42.059 0.056 0.000 1.339 272 L HN 0.321 nan 8.230 nan 0.000 0.420 273 C N 1.522 120.906 119.300 0.141 0.000 2.225 273 C HA 0.312 4.772 4.460 -0.000 0.000 0.328 273 C C 0.548 175.616 174.990 0.130 0.000 1.187 273 C CA -1.103 58.010 59.018 0.158 0.000 1.665 273 C CB -0.943 26.930 27.740 0.222 0.000 2.253 273 C HN 0.565 nan 8.230 nan 0.000 0.497 274 K N 2.448 122.898 120.400 0.083 0.000 2.379 274 K HA 0.443 4.763 4.320 -0.000 0.000 0.284 274 K C 0.767 177.431 176.600 0.106 0.000 1.044 274 K CA 0.831 57.155 56.287 0.062 0.000 0.974 274 K CB 0.624 33.129 32.500 0.008 0.000 0.962 274 K HN 1.099 nan 8.250 nan 0.000 0.474 275 G N 2.583 111.439 108.800 0.094 0.000 2.731 275 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 275 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 275 G C -0.169 174.809 174.900 0.131 0.000 1.395 275 G CA -0.792 44.370 45.100 0.103 0.000 0.870 275 G HN 0.630 nan 8.290 nan 0.000 0.591 276 E N 0.236 120.505 120.200 0.115 0.000 2.322 276 E HA 0.264 4.614 4.350 -0.000 0.000 0.195 276 E C 1.257 177.930 176.600 0.121 0.000 1.198 276 E CA 0.789 57.288 56.400 0.165 0.000 1.132 276 E CB -0.216 29.584 29.700 0.166 0.000 1.213 276 E HN 0.998 nan 8.360 nan 0.000 0.450 277 G N 0.605 109.482 108.800 0.129 0.000 2.388 277 G HA2 0.541 4.501 3.960 -0.000 0.000 0.330 277 G HA3 0.541 4.501 3.960 -0.000 0.000 0.330 277 G C -0.959 174.065 174.900 0.207 0.000 1.142 277 G CA -0.626 44.515 45.100 0.068 0.000 0.908 277 G HN 0.231 nan 8.290 nan 0.000 0.473 278 L N 1.574 122.813 121.223 0.026 0.000 2.307 278 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 278 L C -1.282 175.616 176.870 0.046 0.000 1.023 278 L CA -1.070 53.838 54.840 0.113 0.000 0.810 278 L CB 1.230 43.262 42.059 -0.045 0.000 1.231 278 L HN 0.464 nan 8.230 nan 0.000 0.423 279 Y N 5.041 125.306 120.300 -0.058 0.000 2.364 279 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 279 Y C -0.259 175.605 175.900 -0.060 0.000 0.975 279 Y CA -0.904 57.157 58.100 -0.065 0.000 1.089 279 Y CB 1.660 40.092 38.460 -0.047 0.000 1.192 279 Y HN 0.395 nan 8.280 nan 0.000 0.454 280 L N 3.134 124.359 121.223 0.004 0.000 2.342 280 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 280 L C -0.618 176.295 176.870 0.071 0.000 1.008 280 L CA -0.650 54.141 54.840 -0.081 0.000 0.818 280 L CB 2.114 43.845 42.059 -0.547 0.000 1.296 280 L HN 0.706 nan 8.230 nan 0.000 0.427 281 S N 0.881 116.743 115.700 0.270 0.000 2.542 281 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 281 S C -0.862 174.143 174.600 0.676 0.000 1.148 281 S CA -0.938 57.505 58.200 0.404 0.000 0.886 281 S CB 1.708 65.066 63.200 0.263 0.000 1.109 281 S HN 0.986 nan 8.310 nan 0.000 0.458 282 C N -0.372 119.357 119.300 0.715 0.000 3.241 282 C HA 0.922 5.382 4.460 -0.000 0.000 0.354 282 C C -1.591 173.473 174.990 0.124 0.000 1.462 282 C CA -0.271 59.087 59.018 0.567 0.000 1.169 282 C CB 0.424 28.512 27.740 0.579 0.000 1.618 282 C HN 2.015 nan 8.230 nan 0.000 0.429 283 V N -2.439 117.465 119.914 -0.018 0.000 3.036 283 V HA 0.745 4.865 4.120 -0.000 0.000 0.288 283 V C -2.007 174.060 176.094 -0.044 0.000 1.407 283 V CA -0.235 61.937 62.300 -0.214 0.000 0.983 283 V CB 2.022 33.454 31.823 -0.652 0.000 1.128 283 V HN 1.040 nan 8.190 nan 0.000 0.439 284 D N 3.605 123.962 120.400 -0.072 0.000 2.517 284 D HA 0.408 5.048 4.640 -0.000 0.000 0.263 284 D C -0.809 175.428 176.300 -0.105 0.000 1.233 284 D CA -0.073 53.965 54.000 0.063 0.000 0.849 284 D CB 1.844 42.767 40.800 0.205 0.000 1.261 284 D HN 0.520 nan 8.370 nan 0.000 0.516 285 I N 1.571 121.954 120.570 -0.313 0.000 2.441 285 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 285 I C 1.808 177.763 176.117 -0.271 0.000 1.049 285 I CA 0.065 61.169 61.300 -0.327 0.000 1.381 285 I CB 0.834 38.559 38.000 -0.459 0.000 1.409 285 I HN 0.179 nan 8.210 nan 0.000 0.523 286 M N 3.580 123.097 119.600 -0.139 0.000 2.465 286 M HA 0.351 4.831 4.480 -0.000 0.000 0.249 286 M C 0.957 177.174 176.300 -0.139 0.000 1.130 286 M CA 0.338 55.596 55.300 -0.070 0.000 1.067 286 M CB -0.342 32.239 32.600 -0.032 0.000 1.394 286 M HN 0.894 nan 8.290 nan 0.000 0.483 287 G N 0.764 109.433 108.800 -0.218 0.000 2.265 287 G HA2 0.012 3.972 3.960 -0.000 0.000 0.246 287 G HA3 0.012 3.972 3.960 -0.000 0.000 0.246 287 G C -2.291 172.401 174.900 -0.346 0.000 1.299 287 G CA -0.551 44.236 45.100 -0.523 0.000 1.117 287 G HN 0.345 nan 8.290 nan 0.000 0.485 288 W N -0.472 120.983 121.300 0.258 0.000 3.083 288 W HA 0.874 5.534 4.660 -0.000 0.000 0.333 288 W C -0.322 176.274 176.519 0.128 0.000 1.217 288 W CA -1.944 55.531 57.345 0.217 0.000 1.170 288 W CB 0.984 30.503 29.460 0.099 0.000 1.437 288 W HN 0.714 nan 8.180 nan 0.000 0.557 289 R N 1.566 122.279 120.500 0.356 0.000 2.346 289 R HA 0.682 5.022 4.340 -0.000 0.000 0.311 289 R C -1.668 174.560 176.300 -0.121 0.000 0.983 289 R CA -0.556 55.595 56.100 0.084 0.000 0.880 289 R CB 1.471 31.721 30.300 -0.083 0.000 1.100 289 R HN 0.539 nan 8.270 nan 0.000 0.453 290 V N 3.657 123.472 119.914 -0.166 0.000 2.398 290 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 290 V C 0.469 176.418 176.094 -0.242 0.000 1.026 290 V CA -0.844 61.233 62.300 -0.372 0.000 0.868 290 V CB 1.456 32.979 31.823 -0.500 0.000 0.982 290 V HN 0.947 nan 8.190 nan 0.000 0.443 291 T N 2.136 116.557 114.554 -0.222 0.000 2.869 291 T HA 0.297 4.647 4.350 -0.000 0.000 0.295 291 T C 0.270 174.889 174.700 -0.135 0.000 0.987 291 T CA -0.727 61.295 62.100 -0.130 0.000 1.109 291 T CB 0.864 69.690 68.868 -0.070 0.000 0.932 291 T HN 0.485 nan 8.240 nan 0.000 0.518 292 R N 3.569 123.993 120.500 -0.127 0.000 2.435 292 R HA 0.170 4.510 4.340 -0.000 0.000 0.325 292 R C 0.214 176.320 176.300 -0.324 0.000 1.149 292 R CA 0.352 56.290 56.100 -0.271 0.000 0.995 292 R CB -1.455 28.532 30.300 -0.521 0.000 1.008 292 R HN 1.021 nan 8.270 nan 0.000 0.470 293 N N 1.689 120.234 118.700 -0.258 0.000 2.884 293 N HA -0.081 4.659 4.740 -0.000 0.000 0.335 293 N C -0.991 174.364 175.510 -0.258 0.000 1.150 293 N CA -0.355 52.530 53.050 -0.275 0.000 1.634 293 N CB 0.150 38.535 38.487 -0.169 0.000 2.140 293 N HN 0.129 nan 8.380 nan 0.000 1.634 294 Y N 1.716 121.945 120.300 -0.118 0.000 2.645 294 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 294 Y C -0.113 175.707 175.900 -0.134 0.000 1.234 294 Y CA 0.027 58.063 58.100 -0.106 0.000 1.352 294 Y CB 0.244 38.654 38.460 -0.083 0.000 1.556 294 Y HN 0.316 nan 8.280 nan 0.000 0.607 295 D N 0.232 120.702 120.400 0.117 0.000 2.994 295 D HA 0.225 4.865 4.640 -0.000 0.000 0.240 295 D C -0.925 175.335 176.300 -0.067 0.000 1.195 295 D CA 0.135 54.102 54.000 -0.055 0.000 0.957 295 D CB -0.351 40.445 40.800 -0.007 0.000 1.105 295 D HN 0.032 nan 8.370 nan 0.000 0.477 296 V N 0.672 120.545 119.914 -0.068 0.000 2.572 296 V HA 0.027 4.147 4.120 -0.000 0.000 0.291 296 V C 1.004 177.039 176.094 -0.098 0.000 1.039 296 V CA 0.274 62.564 62.300 -0.017 0.000 1.055 296 V CB 1.122 32.960 31.823 0.024 0.000 0.969 296 V HN 0.477 nan 8.190 nan 0.000 0.482 297 H N 1.754 120.804 119.070 -0.033 0.000 2.800 297 H HA 0.178 4.734 4.556 -0.000 0.000 0.257 297 H C 0.737 176.027 175.328 -0.063 0.000 0.967 297 H CA 0.364 56.318 56.048 -0.157 0.000 1.192 297 H CB 0.170 29.660 29.762 -0.454 0.000 1.441 297 H HN 1.010 nan 8.280 nan 0.000 0.461 298 H N -0.482 118.579 119.070 -0.014 0.000 2.914 298 H HA -0.240 4.316 4.556 -0.000 0.000 0.233 298 H C -0.381 175.199 175.328 0.420 0.000 0.714 298 H CA -0.176 55.943 56.048 0.119 0.000 1.497 298 H CB -0.511 29.280 29.762 0.047 0.000 1.288 298 H HN 0.283 nan 8.280 nan 0.000 0.464 299 W N 3.025 124.634 121.300 0.515 0.000 2.186 299 W HA 0.102 4.762 4.660 -0.000 0.000 0.355 299 W C 1.057 177.802 176.519 0.376 0.000 1.293 299 W CA 0.180 57.758 57.345 0.389 0.000 1.316 299 W CB 0.300 29.886 29.460 0.211 0.000 1.212 299 W HN 0.705 nan 8.180 nan 0.000 0.610 300 R N 0.354 121.101 120.500 0.411 0.000 2.621 300 R HA 0.613 4.953 4.340 -0.000 0.000 0.292 300 R C -0.083 176.145 176.300 -0.121 0.000 0.969 300 R CA -0.271 55.837 56.100 0.014 0.000 0.887 300 R CB 1.351 31.623 30.300 -0.047 0.000 1.180 300 R HN 0.522 nan 8.270 nan 0.000 0.450 301 G N 2.599 111.240 108.800 -0.265 0.000 2.667 301 G HA2 0.705 4.665 3.960 -0.000 0.000 0.310 301 G HA3 0.705 4.665 3.960 -0.000 0.000 0.310 301 G C -1.426 173.330 174.900 -0.241 0.000 1.259 301 G CA -0.700 44.270 45.100 -0.216 0.000 1.019 301 G HN 0.445 nan 8.290 nan 0.000 0.496 302 L N 0.444 121.572 121.223 -0.159 0.000 2.465 302 L HA 0.478 4.818 4.340 -0.000 0.000 0.257 302 L C -2.391 174.425 176.870 -0.089 0.000 0.988 302 L CA -1.866 52.887 54.840 -0.146 0.000 0.827 302 L CB 3.582 45.567 42.059 -0.123 0.000 1.397 302 L HN 0.386 nan 8.230 nan 0.000 0.410 303 P HA 0.335 nan 4.420 nan 0.000 0.282 303 P C -1.669 175.645 177.300 0.022 0.000 1.259 303 P CA -0.694 62.406 63.100 -0.001 0.000 0.826 303 P CB 1.727 33.401 31.700 -0.043 0.000 1.064 304 R N 1.411 121.997 120.500 0.143 0.000 2.637 304 R HA 0.430 4.770 4.340 -0.000 0.000 0.291 304 R C -1.207 175.257 176.300 0.274 0.000 0.963 304 R CA -0.733 55.421 56.100 0.090 0.000 0.901 304 R CB 0.965 31.269 30.300 0.006 0.000 1.160 304 R HN 0.476 nan 8.270 nan 0.000 0.457 305 Y N 3.516 123.759 120.300 -0.095 0.000 2.432 305 Y HA 0.585 5.135 4.550 -0.000 0.000 0.322 305 Y C -1.593 174.216 175.900 -0.151 0.000 1.246 305 Y CA -0.991 57.153 58.100 0.073 0.000 1.268 305 Y CB 1.070 39.519 38.460 -0.019 0.000 1.276 305 Y HN 0.515 nan 8.280 nan 0.000 0.499 306 F N 2.852 122.491 119.950 -0.518 0.000 2.605 306 F HA 0.330 4.857 4.527 -0.000 0.000 0.320 306 F C -0.915 174.354 175.800 -0.885 0.000 1.159 306 F CA -1.159 56.483 58.000 -0.595 0.000 0.999 306 F CB 1.785 40.645 39.000 -0.234 0.000 1.258 306 F HN 0.382 nan 8.300 nan 0.000 0.464 307 K N 4.453 124.509 120.400 -0.572 0.000 2.527 307 K HA 0.687 5.007 4.320 -0.000 0.000 0.240 307 K C -1.523 174.997 176.600 -0.133 0.000 0.989 307 K CA -0.428 55.633 56.287 -0.376 0.000 0.985 307 K CB 0.566 32.880 32.500 -0.310 0.000 1.221 307 K HN 0.562 nan 8.250 nan 0.000 0.458 308 I N 3.003 123.529 120.570 -0.073 0.000 2.365 308 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 308 I C -0.077 176.023 176.117 -0.029 0.000 1.004 308 I CA -0.091 61.198 61.300 -0.019 0.000 1.311 308 I CB 1.940 39.931 38.000 -0.014 0.000 1.401 308 I HN 0.478 nan 8.210 nan 0.000 0.491 309 T N 7.442 121.997 114.554 0.001 0.000 2.772 309 T HA 0.768 5.118 4.350 -0.000 0.000 0.288 309 T C -0.494 174.225 174.700 0.031 0.000 0.994 309 T CA -0.602 61.504 62.100 0.010 0.000 0.951 309 T CB 0.498 69.379 68.868 0.023 0.000 0.933 309 T HN 0.265 nan 8.240 nan 0.000 0.447 310 L N 1.448 122.689 121.223 0.031 0.000 2.350 310 L HA 0.861 5.201 4.340 -0.000 0.000 0.260 310 L C -0.134 176.856 176.870 0.199 0.000 1.015 310 L CA -1.341 53.556 54.840 0.095 0.000 0.821 310 L CB 1.475 43.571 42.059 0.063 0.000 1.370 310 L HN 0.669 nan 8.230 nan 0.000 0.416 311 R N -0.527 120.126 120.500 0.255 0.000 2.905 311 R HA 0.672 5.012 4.340 -0.000 0.000 0.260 311 R C -1.180 175.201 176.300 0.136 0.000 1.086 311 R CA -1.014 55.221 56.100 0.224 0.000 0.978 311 R CB 1.544 31.902 30.300 0.097 0.000 1.215 311 R HN 0.522 nan 8.270 nan 0.000 0.480 312 K N 1.626 121.978 120.400 -0.081 0.000 2.219 312 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 312 K C -0.403 176.001 176.600 -0.326 0.000 1.104 312 K CA -0.336 55.727 56.287 -0.372 0.000 0.925 312 K CB 0.884 33.109 32.500 -0.457 0.000 1.261 312 K HN 0.307 nan 8.250 nan 0.000 0.445 313 R N 2.814 123.145 120.500 -0.281 0.000 2.514 313 R HA 0.232 4.572 4.340 -0.000 0.000 0.301 313 R C -1.084 175.114 176.300 -0.169 0.000 0.962 313 R CA -0.665 55.330 56.100 -0.174 0.000 0.882 313 R CB 0.907 31.192 30.300 -0.026 0.000 1.143 313 R HN 0.522 nan 8.270 nan 0.000 0.452 314 W N 4.525 125.793 121.300 -0.054 0.000 2.266 314 W HA 0.246 4.906 4.660 -0.000 0.000 0.317 314 W C 0.512 177.007 176.519 -0.040 0.000 1.310 314 W CA -0.353 56.961 57.345 -0.052 0.000 1.207 314 W CB 1.150 30.583 29.460 -0.045 0.000 1.199 314 W HN 0.287 nan 8.180 nan 0.000 0.544 315 V N 1.217 121.321 119.914 0.317 0.000 3.158 315 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 315 V C -0.862 175.301 176.094 0.116 0.000 1.181 315 V CA -1.632 60.759 62.300 0.152 0.000 1.054 315 V CB 1.826 33.703 31.823 0.090 0.000 1.085 315 V HN 0.377 nan 8.190 nan 0.000 0.446 316 K N 2.043 122.469 120.400 0.043 0.000 2.130 316 K HA 0.381 4.701 4.320 -0.000 0.000 0.268 316 K C 0.031 176.631 176.600 -0.000 0.000 0.983 316 K CA -0.269 56.022 56.287 0.006 0.000 0.893 316 K CB 1.116 33.598 32.500 -0.030 0.000 1.066 316 K HN 0.984 nan 8.250 nan 0.000 0.450 317 N N 4.991 123.693 118.700 0.003 0.000 2.442 317 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 317 N C -1.899 173.565 175.510 -0.076 0.000 1.138 317 N CA -1.323 51.732 53.050 0.008 0.000 0.956 317 N CB 0.805 39.316 38.487 0.039 0.000 1.067 317 N HN 0.466 nan 8.380 nan 0.000 0.474 318 P HA 0.179 nan 4.420 nan 0.000 0.254 318 P C -1.263 175.563 177.300 -0.790 0.000 1.620 318 P CA 0.025 62.846 63.100 -0.465 0.000 1.050 318 P CB -0.045 31.303 31.700 -0.587 0.000 1.539 319 Y N 0.246 120.549 120.300 0.005 0.000 2.805 319 Y HA 0.630 5.180 4.550 -0.000 0.000 0.323 319 Y C -2.442 173.460 175.900 0.004 0.000 1.279 319 Y CA -2.472 55.630 58.100 0.004 0.000 1.103 319 Y CB 0.720 39.182 38.460 0.003 0.000 1.324 319 Y HN -0.228 nan 8.280 nan 0.000 0.498 320 P HA 0.341 nan 4.420 nan 0.000 0.300 320 P C -0.151 177.199 177.300 0.083 0.000 1.451 320 P CA -0.569 62.597 63.100 0.110 0.000 1.070 320 P CB 1.677 33.432 31.700 0.091 0.000 0.999 321 M N 3.087 122.725 119.600 0.063 0.000 4.530 321 M HA -0.379 4.101 4.480 -0.000 0.000 0.299 321 M C 2.059 178.383 176.300 0.041 0.000 0.953 321 M CA 2.941 58.268 55.300 0.044 0.000 1.013 321 M CB -1.728 30.892 32.600 0.034 0.000 1.276 321 M HN 0.509 nan 8.290 nan 0.000 0.704 322 A N -0.654 122.192 122.820 0.043 0.000 1.900 322 A HA -0.407 3.913 4.320 -0.000 0.000 0.250 322 A C 2.178 179.792 177.584 0.051 0.000 2.132 322 A CA 4.365 56.431 52.037 0.048 0.000 0.861 322 A CB -1.974 17.052 19.000 0.044 0.000 0.830 322 A HN 0.826 nan 8.150 nan 0.000 0.499 323 S N 0.599 116.326 115.700 0.045 0.000 2.359 323 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 323 S C 1.735 176.346 174.600 0.017 0.000 1.035 323 S CA 2.046 60.268 58.200 0.036 0.000 1.018 323 S CB -1.202 62.020 63.200 0.035 0.000 0.876 323 S HN 1.111 nan 8.310 nan 0.000 0.448 324 L N 0.233 121.463 121.223 0.011 0.000 2.265 324 L HA 0.210 4.550 4.340 -0.000 0.000 0.215 324 L C 2.075 178.930 176.870 -0.025 0.000 1.117 324 L CA 0.919 55.745 54.840 -0.024 0.000 0.782 324 L CB -1.163 40.883 42.059 -0.022 0.000 0.914 324 L HN 0.163 nan 8.230 nan 0.000 0.441 325 I N 0.301 120.868 120.570 -0.004 0.000 2.133 325 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 325 I C 2.561 178.695 176.117 0.029 0.000 1.074 325 I CA 1.619 62.901 61.300 -0.031 0.000 1.342 325 I CB -0.478 37.535 38.000 0.022 0.000 1.053 325 I HN 0.274 nan 8.210 nan 0.000 0.404 326 S N 0.556 116.319 115.700 0.106 0.000 2.378 326 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 326 S C 2.175 176.842 174.600 0.113 0.000 1.052 326 S CA 2.057 60.350 58.200 0.154 0.000 1.084 326 S CB -0.965 62.290 63.200 0.091 0.000 0.950 326 S HN 0.678 nan 8.310 nan 0.000 0.440 327 S N 2.919 118.642 115.700 0.039 0.000 2.365 327 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 327 S C 1.896 176.508 174.600 0.021 0.000 1.037 327 S CA 1.512 59.719 58.200 0.012 0.000 1.060 327 S CB -1.054 62.123 63.200 -0.037 0.000 0.974 327 S HN 0.340 nan 8.310 nan 0.000 0.427 328 L N 0.830 122.039 121.223 -0.023 0.000 1.997 328 L HA -0.145 4.195 4.340 -0.000 0.000 0.227 328 L C 2.193 179.058 176.870 -0.009 0.000 1.087 328 L CA 2.281 57.082 54.840 -0.066 0.000 0.797 328 L CB -1.606 40.349 42.059 -0.173 0.000 0.902 328 L HN 0.324 nan 8.230 nan 0.000 0.441 329 F N 0.722 120.666 119.950 -0.010 0.000 2.087 329 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 329 F C 2.636 178.431 175.800 -0.009 0.000 1.100 329 F CA 1.995 59.991 58.000 -0.007 0.000 1.226 329 F CB -1.088 37.909 39.000 -0.005 0.000 0.983 329 F HN 0.336 nan 8.300 nan 0.000 0.479 330 N N 0.333 119.153 118.700 0.199 0.000 2.069 330 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 330 N C 1.552 177.102 175.510 0.066 0.000 1.031 330 N CA 1.430 54.541 53.050 0.101 0.000 0.852 330 N CB -0.580 37.944 38.487 0.062 0.000 1.018 330 N HN 0.369 nan 8.380 nan 0.000 0.423 331 N N 1.050 119.778 118.700 0.047 0.000 2.166 331 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 331 N C 1.862 177.390 175.510 0.030 0.000 1.019 331 N CA 0.665 53.728 53.050 0.023 0.000 0.856 331 N CB -0.255 38.232 38.487 0.001 0.000 0.993 331 N HN 0.344 nan 8.380 nan 0.000 0.426 332 M N 0.376 120.006 119.600 0.048 0.000 2.099 332 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 332 M C -0.226 176.113 176.300 0.066 0.000 1.067 332 M CA 0.896 56.228 55.300 0.054 0.000 1.124 332 M CB 0.173 32.817 32.600 0.073 0.000 1.353 332 M HN -0.079 nan 8.290 nan 0.000 0.410 333 L N 1.460 122.736 121.223 0.087 0.000 2.380 333 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 333 L C -1.963 174.928 176.870 0.036 0.000 1.138 333 L CA -1.842 53.035 54.840 0.061 0.000 0.832 333 L CB -0.413 41.682 42.059 0.059 0.000 1.124 333 L HN 0.039 nan 8.230 nan 0.000 0.454 334 P HA 0.104 nan 4.420 nan 0.000 0.271 334 P C -0.662 176.645 177.300 0.012 0.000 1.233 334 P CA -0.396 62.713 63.100 0.016 0.000 0.789 334 P CB 0.504 32.211 31.700 0.012 0.000 0.951 335 Q N 0.645 120.450 119.800 0.008 0.000 2.230 335 Q HA 0.579 4.919 4.340 -0.000 0.000 0.253 335 Q C -0.920 175.082 176.000 0.003 0.000 0.919 335 Q CA -0.417 55.389 55.803 0.006 0.000 0.908 335 Q CB 0.933 29.674 28.738 0.005 0.000 1.245 335 Q HN 0.287 nan 8.270 nan 0.000 0.437 336 V N 0.827 120.741 119.914 0.001 0.000 3.232 336 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 336 V C -0.033 176.060 176.094 -0.001 0.000 1.311 336 V CA -1.003 61.297 62.300 -0.000 0.000 1.061 336 V CB 1.712 33.534 31.823 -0.001 0.000 1.085 336 V HN 0.583 nan 8.190 nan 0.000 0.447 337 Q N 0.983 120.783 119.800 -0.001 0.000 2.435 337 Q HA 0.407 4.747 4.340 -0.000 0.000 0.207 337 Q C 0.730 176.729 176.000 -0.002 0.000 0.956 337 Q CA 1.364 57.167 55.803 -0.001 0.000 0.917 337 Q CB -0.215 28.523 28.738 -0.000 0.000 0.997 337 Q HN 2.274 nan 8.270 nan 0.000 0.497 338 G N 1.114 109.912 108.800 -0.002 0.000 3.445 338 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 338 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 338 G C -1.052 173.846 174.900 -0.003 0.000 1.113 338 G CA -0.389 44.709 45.100 -0.004 0.000 0.974 338 G HN 0.244 nan 8.290 nan 0.000 0.492 339 Q N 2.768 122.566 119.800 -0.003 0.000 2.395 339 Q HA 0.248 4.588 4.340 -0.000 0.000 0.271 339 Q C -1.397 174.601 176.000 -0.004 0.000 1.026 339 Q CA -0.889 54.912 55.803 -0.003 0.000 0.900 339 Q CB 0.753 29.489 28.738 -0.003 0.000 1.266 339 Q HN 0.520 nan 8.270 nan 0.000 0.430 340 P HA -0.118 nan 4.420 nan 0.000 0.256 340 P C -0.671 176.626 177.300 -0.005 0.000 1.189 340 P CA 0.609 63.707 63.100 -0.004 0.000 0.808 340 P CB 0.366 32.064 31.700 -0.003 0.000 0.793 341 M N 3.051 122.647 119.600 -0.006 0.000 2.972 341 M HA 0.238 4.718 4.480 -0.000 0.000 0.323 341 M C 0.360 176.656 176.300 -0.008 0.000 1.213 341 M CA -0.034 55.261 55.300 -0.007 0.000 0.935 341 M CB -0.750 31.845 32.600 -0.008 0.000 1.289 341 M HN 0.525 nan 8.290 nan 0.000 0.525 342 E N -1.325 118.871 120.200 -0.007 0.000 2.421 342 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 342 E C -0.461 176.135 176.600 -0.005 0.000 1.260 342 E CA 0.698 57.094 56.400 -0.007 0.000 1.021 342 E CB -0.002 29.694 29.700 -0.007 0.000 1.325 342 E HN 0.394 nan 8.360 nan 0.000 0.388 343 G N 1.958 110.754 108.800 -0.005 0.000 2.594 343 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 343 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 343 G C 0.241 175.139 174.900 -0.004 0.000 1.163 343 G CA 0.318 45.415 45.100 -0.004 0.000 1.074 343 G HN 0.438 nan 8.290 nan 0.000 0.589 344 E N 1.117 121.315 120.200 -0.004 0.000 2.431 344 E HA 0.108 4.458 4.350 -0.000 0.000 0.200 344 E C 0.999 177.596 176.600 -0.004 0.000 0.995 344 E CA 0.302 56.700 56.400 -0.004 0.000 0.915 344 E CB 0.152 29.850 29.700 -0.003 0.000 0.930 344 E HN 0.498 nan 8.360 nan 0.000 0.496 345 N N 1.302 120.000 118.700 -0.004 0.000 2.416 345 N HA 0.056 4.796 4.740 -0.000 0.000 0.267 345 N C -0.548 174.960 175.510 -0.004 0.000 1.294 345 N CA 0.019 53.067 53.050 -0.004 0.000 0.891 345 N CB 1.006 39.492 38.487 -0.003 0.000 1.238 345 N HN -0.147 nan 8.380 nan 0.000 0.508 346 T N 1.572 116.123 114.554 -0.005 0.000 2.709 346 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 346 T C 1.304 176.001 174.700 -0.005 0.000 1.008 346 T CA 0.533 62.629 62.100 -0.006 0.000 1.194 346 T CB 0.582 69.446 68.868 -0.007 0.000 0.986 346 T HN 0.226 nan 8.240 nan 0.000 0.508 347 Q N 1.239 121.036 119.800 -0.005 0.000 2.329 347 Q HA 0.132 4.472 4.340 -0.000 0.000 0.208 347 Q C 0.086 176.083 176.000 -0.005 0.000 0.934 347 Q CA -0.021 55.779 55.803 -0.004 0.000 0.951 347 Q CB 0.223 28.959 28.738 -0.004 0.000 1.017 347 Q HN 0.450 nan 8.270 nan 0.000 0.490 348 V N 1.184 121.095 119.914 -0.006 0.000 2.383 348 V HA 0.026 4.146 4.120 -0.000 0.000 0.275 348 V C 0.900 176.990 176.094 -0.008 0.000 1.036 348 V CA 0.167 62.463 62.300 -0.007 0.000 0.889 348 V CB 1.569 33.387 31.823 -0.009 0.000 0.985 348 V HN 0.280 nan 8.190 nan 0.000 0.459 349 E N 3.145 123.341 120.200 -0.007 0.000 2.057 349 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 349 E C 0.352 176.946 176.600 -0.011 0.000 0.969 349 E CA 0.640 57.035 56.400 -0.008 0.000 0.812 349 E CB 0.484 30.181 29.700 -0.005 0.000 0.777 349 E HN 0.698 nan 8.360 nan 0.000 0.455 350 E N -0.690 119.503 120.200 -0.012 0.000 2.456 350 E HA 0.471 4.821 4.350 -0.000 0.000 0.276 350 E C -1.319 175.267 176.600 -0.024 0.000 0.981 350 E CA -0.785 55.603 56.400 -0.019 0.000 0.814 350 E CB 2.492 32.180 29.700 -0.019 0.000 1.382 350 E HN -0.129 nan 8.360 nan 0.000 0.459 351 V N 1.158 121.049 119.914 -0.039 0.000 2.969 351 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 351 V C -1.251 174.786 176.094 -0.094 0.000 1.192 351 V CA -0.835 61.434 62.300 -0.051 0.000 0.962 351 V CB 2.379 34.176 31.823 -0.043 0.000 1.045 351 V HN 0.548 nan 8.190 nan 0.000 0.428 352 R N 3.187 123.612 120.500 -0.126 0.000 2.651 352 R HA 0.794 5.134 4.340 -0.000 0.000 0.278 352 R C -1.835 174.315 176.300 -0.251 0.000 1.010 352 R CA -0.733 55.206 56.100 -0.269 0.000 0.896 352 R CB 2.072 32.106 30.300 -0.443 0.000 1.211 352 R HN 0.361 nan 8.270 nan 0.000 0.456 353 V N 3.331 123.073 119.914 -0.288 0.000 2.407 353 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 353 V C -1.228 174.772 176.094 -0.157 0.000 1.018 353 V CA -0.711 61.503 62.300 -0.143 0.000 0.842 353 V CB 1.089 32.868 31.823 -0.073 0.000 0.996 353 V HN 0.582 nan 8.190 nan 0.000 0.426 354 Y N 2.290 122.588 120.300 -0.003 0.000 2.487 354 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 354 Y C 0.686 176.584 175.900 -0.002 0.000 1.076 354 Y CA -0.668 57.430 58.100 -0.002 0.000 1.115 354 Y CB 2.152 40.610 38.460 -0.002 0.000 1.235 354 Y HN 0.692 nan 8.280 nan 0.000 0.468 355 D N 0.010 120.519 120.400 0.181 0.000 3.154 355 D HA 0.492 5.132 4.640 -0.000 0.000 0.278 355 D C 0.304 176.639 176.300 0.059 0.000 1.460 355 D CA 0.856 54.911 54.000 0.092 0.000 1.114 355 D CB 0.867 41.703 40.800 0.061 0.000 1.151 355 D HN 0.756 nan 8.370 nan 0.000 0.376 356 G N 0.000 108.828 108.800 0.046 0.000 5.446 356 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 356 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 356 G CA 0.000 45.110 45.100 0.017 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925