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 3dy3_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.527 174.600 -0.122 0.000 1.055 -8 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 -8 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 -7 D N 4.378 124.716 120.400 -0.104 0.000 2.349 -7 D HA 0.274 4.914 4.640 0.000 0.000 0.266 -7 D C -1.957 174.244 176.300 -0.166 0.000 1.293 -7 D CA -1.587 52.339 54.000 -0.124 0.000 0.926 -7 D CB 1.189 41.951 40.800 -0.064 0.000 1.090 -7 D HN -0.028 nan 8.370 nan 0.000 0.502 -6 P HA -0.107 nan 4.420 nan 0.000 0.218 -6 P C 0.873 178.096 177.300 -0.128 0.000 1.146 -6 P CA 0.884 63.776 63.100 -0.347 0.000 0.813 -6 P CB 0.292 31.413 31.700 -0.966 0.000 0.778 -5 S N -1.764 113.900 115.700 -0.060 0.000 2.603 -5 S HA 0.068 4.538 4.470 0.000 0.000 0.220 -5 S C 1.160 175.768 174.600 0.014 0.000 0.967 -5 S CA 0.541 58.764 58.200 0.038 0.000 0.920 -5 S CB -0.351 62.902 63.200 0.089 0.000 0.773 -5 S HN 0.084 nan 8.310 nan 0.000 0.529 -4 S N 0.350 116.036 115.700 -0.024 0.000 2.855 -4 S HA 0.407 4.877 4.470 0.000 0.000 0.249 -4 S C 0.948 175.521 174.600 -0.045 0.000 1.033 -4 S CA -0.343 57.841 58.200 -0.026 0.000 1.038 -4 S CB 0.148 63.333 63.200 -0.026 0.000 0.960 -4 S HN 0.357 nan 8.310 nan 0.000 0.548 -3 I N 1.346 121.885 120.570 -0.052 0.000 2.556 -3 I HA 0.032 4.202 4.170 0.000 0.000 0.251 -3 I C 1.652 177.726 176.117 -0.072 0.000 1.105 -3 I CA 0.989 62.251 61.300 -0.064 0.000 1.436 -3 I CB -0.040 37.919 38.000 -0.068 0.000 1.139 -3 I HN 0.262 nan 8.210 nan 0.000 0.438 -2 N N 0.024 118.682 118.700 -0.069 0.000 2.402 -2 N HA 0.195 4.935 4.740 0.000 0.000 0.174 -2 N C 0.763 176.223 175.510 -0.083 0.000 1.027 -2 N CA 0.514 53.504 53.050 -0.101 0.000 0.891 -2 N CB 0.455 38.862 38.487 -0.134 0.000 1.016 -2 N HN 0.364 nan 8.380 nan 0.000 0.439 2 I N -2.309 118.303 120.570 0.070 0.000 3.006 2 I HA 0.904 5.074 4.170 0.000 0.000 0.306 2 I C -1.182 174.965 176.117 0.051 0.000 1.250 2 I CA -1.453 59.876 61.300 0.049 0.000 0.996 2 I CB 2.177 40.188 38.000 0.017 0.000 1.261 2 I HN 0.458 nan 8.210 nan 0.000 0.442 3 V N 3.254 123.191 119.914 0.038 0.000 2.971 3 V HA 0.727 4.847 4.120 0.000 0.000 0.309 3 V C -1.018 175.078 176.094 0.004 0.000 1.130 3 V CA -0.716 61.607 62.300 0.038 0.000 0.964 3 V CB 2.506 34.375 31.823 0.075 0.000 1.029 3 V HN 0.669 nan 8.190 nan 0.000 0.427 4 V N 2.450 122.364 119.914 0.001 0.000 2.932 4 V HA 0.971 5.091 4.120 0.000 0.000 0.307 4 V C -0.884 175.213 176.094 0.004 0.000 1.147 4 V CA 0.140 62.426 62.300 -0.023 0.000 0.951 4 V CB 2.078 33.863 31.823 -0.063 0.000 1.031 4 V HN 1.403 nan 8.190 nan 0.000 0.426 5 A N 7.068 129.897 122.820 0.014 0.000 2.414 5 A HA 0.985 5.305 4.320 0.000 0.000 0.306 5 A C -0.969 176.640 177.584 0.042 0.000 1.054 5 A CA -0.668 51.384 52.037 0.026 0.000 0.724 5 A CB 1.995 21.010 19.000 0.025 0.000 1.267 5 A HN 0.923 nan 8.150 nan 0.000 0.418 6 M N 1.200 120.835 119.600 0.058 0.000 2.550 6 M HA 0.487 4.967 4.480 0.000 0.000 0.292 6 M C -0.269 176.103 176.300 0.120 0.000 1.221 6 M CA -0.474 54.891 55.300 0.107 0.000 0.873 6 M CB 2.941 35.654 32.600 0.188 0.000 1.727 6 M HN 0.865 nan 8.290 nan 0.000 0.459 7 T N -0.786 113.870 114.554 0.170 0.000 2.859 7 T HA 0.893 5.243 4.350 0.000 0.000 0.281 7 T C -0.145 174.690 174.700 0.225 0.000 1.005 7 T CA -0.634 61.559 62.100 0.156 0.000 1.025 7 T CB 1.800 70.732 68.868 0.106 0.000 0.977 7 T HN 0.806 nan 8.240 nan 0.000 0.458 8 G N 0.808 109.688 108.800 0.134 0.000 3.105 8 G HA2 0.556 4.516 3.960 0.000 0.000 0.277 8 G HA3 0.556 4.516 3.960 0.000 0.000 0.277 8 G C -1.068 173.871 174.900 0.064 0.000 1.375 8 G CA -1.135 44.020 45.100 0.092 0.000 0.962 8 G HN 0.738 nan 8.290 nan 0.000 0.541 9 K N 0.983 121.406 120.400 0.037 0.000 2.351 9 K HA 0.256 4.576 4.320 0.000 0.000 0.287 9 K C 1.590 178.210 176.600 0.033 0.000 1.068 9 K CA 1.054 57.359 56.287 0.030 0.000 0.998 9 K CB -0.140 32.369 32.500 0.015 0.000 0.968 9 K HN 0.858 nan 8.250 nan 0.000 0.464 10 S N 2.530 118.246 115.700 0.026 0.000 2.287 10 S HA -0.436 4.034 4.470 0.000 0.000 0.522 10 S C 1.717 176.338 174.600 0.035 0.000 0.946 10 S CA 2.112 60.331 58.200 0.031 0.000 3.250 10 S CB -1.940 61.285 63.200 0.041 0.000 2.279 10 S HN 1.061 nan 8.310 nan 0.000 0.548 11 C N 3.437 122.767 119.300 0.050 0.000 2.693 11 C HA 0.560 5.020 4.460 0.000 0.000 0.286 11 C C 0.908 175.933 174.990 0.057 0.000 1.277 11 C CA -0.605 58.441 59.018 0.046 0.000 1.705 11 C CB -1.931 25.829 27.740 0.033 0.000 1.879 11 C HN 0.772 nan 8.230 nan 0.000 0.607 12 K N 2.187 122.432 120.400 -0.260 0.000 2.430 12 K HA 0.427 4.747 4.320 0.000 0.000 0.280 12 K C 0.620 177.095 176.600 -0.209 0.000 1.063 12 K CA 0.769 56.938 56.287 -0.195 0.000 1.071 12 K CB -0.115 32.322 32.500 -0.105 0.000 0.899 12 K HN 0.952 nan 8.250 nan 0.000 0.473 13 A N 3.105 125.939 122.820 0.023 0.000 2.598 13 A HA -0.189 4.131 4.320 0.000 0.000 0.678 13 A C -0.332 177.258 177.584 0.011 0.000 1.018 13 A CA 0.501 52.547 52.037 0.016 0.000 1.181 13 A CB -0.687 18.348 19.000 0.058 0.000 3.481 13 A HN 0.979 nan 8.150 nan 0.000 0.561 14 I N 0.902 121.479 120.570 0.011 0.000 2.644 14 I HA 0.712 4.882 4.170 0.000 0.000 0.291 14 I C -0.009 176.161 176.117 0.088 0.000 1.180 14 I CA 0.108 61.424 61.300 0.028 0.000 1.040 14 I CB 1.754 39.749 38.000 -0.007 0.000 1.255 14 I HN 1.764 nan 8.210 nan 0.000 0.422 15 A N 5.909 128.764 122.820 0.057 0.000 2.479 15 A HA 0.947 5.267 4.320 0.000 0.000 0.296 15 A C -1.161 176.442 177.584 0.033 0.000 1.121 15 A CA -0.413 51.653 52.037 0.049 0.000 0.743 15 A CB 1.502 20.498 19.000 -0.007 0.000 1.323 15 A HN 1.096 nan 8.150 nan 0.000 0.415 16 C N 0.456 119.768 119.300 0.020 0.000 3.239 16 C HA 0.809 5.269 4.460 0.000 0.000 0.317 16 C C -0.670 174.333 174.990 0.021 0.000 1.310 16 C CA -0.503 58.530 59.018 0.025 0.000 1.371 16 C CB 1.119 28.879 27.740 0.033 0.000 1.714 16 C HN 1.067 nan 8.230 nan 0.000 0.473 17 D N 0.929 121.360 120.400 0.051 0.000 2.447 17 D HA 0.337 4.977 4.640 0.000 0.000 0.265 17 D C 0.340 176.710 176.300 0.116 0.000 1.250 17 D CA -0.674 53.373 54.000 0.077 0.000 1.046 17 D CB 0.600 41.453 40.800 0.089 0.000 1.095 17 D HN 0.718 nan 8.370 nan 0.000 0.555 18 L N -1.706 119.620 121.223 0.171 0.000 3.016 18 L HA 0.251 4.591 4.340 0.000 0.000 0.267 18 L C 1.158 178.217 176.870 0.315 0.000 1.182 18 L CA -0.522 54.452 54.840 0.223 0.000 0.997 18 L CB 0.091 42.274 42.059 0.207 0.000 1.354 18 L HN 0.213 nan 8.230 nan 0.000 0.569 19 R N 1.926 122.593 120.500 0.278 0.000 2.539 19 R HA 0.380 4.720 4.340 0.000 0.000 0.275 19 R C -0.998 175.390 176.300 0.147 0.000 1.077 19 R CA -0.113 56.128 56.100 0.234 0.000 1.097 19 R CB 0.855 31.193 30.300 0.064 0.000 1.018 19 R HN -0.046 nan 8.270 nan 0.000 0.483 20 L N 4.119 125.378 121.223 0.059 0.000 2.555 20 L HA 0.537 4.877 4.340 0.000 0.000 0.264 20 L C -1.161 175.632 176.870 -0.127 0.000 0.972 20 L CA -0.007 54.759 54.840 -0.123 0.000 0.876 20 L CB 1.122 43.044 42.059 -0.228 0.000 1.216 20 L HN 0.884 nan 8.230 nan 0.000 0.415 21 G N 1.822 110.521 108.800 -0.168 0.000 3.013 21 G HA2 0.554 4.514 3.960 0.000 0.000 0.278 21 G HA3 0.554 4.514 3.960 0.000 0.000 0.278 21 G C -1.252 173.568 174.900 -0.132 0.000 1.353 21 G CA -0.518 44.477 45.100 -0.175 0.000 1.043 21 G HN 0.488 nan 8.290 nan 0.000 0.523 22 S N 0.039 115.672 115.700 -0.111 0.000 2.395 22 S HA 0.450 4.920 4.470 0.000 0.000 0.207 22 S C 0.185 174.737 174.600 -0.080 0.000 1.454 22 S CA -0.317 57.834 58.200 -0.083 0.000 1.211 22 S CB -0.607 62.558 63.200 -0.059 0.000 1.093 22 S HN 0.705 nan 8.310 nan 0.000 0.472 23 Q N 0.922 120.673 119.800 -0.083 0.000 1.254 23 Q HA -0.219 4.121 4.340 0.000 0.000 0.302 23 Q C 1.515 177.459 176.000 -0.093 0.000 0.983 23 Q CA 1.676 57.433 55.803 -0.075 0.000 0.783 23 Q CB -2.329 26.373 28.738 -0.059 0.000 3.906 23 Q HN 0.910 nan 8.270 nan 0.000 0.494 24 S N 0.532 116.184 115.700 -0.080 0.000 2.382 24 S HA -0.050 4.420 4.470 0.000 0.000 0.228 24 S C 1.161 175.690 174.600 -0.119 0.000 1.027 24 S CA 1.200 59.345 58.200 -0.090 0.000 0.991 24 S CB -0.208 62.955 63.200 -0.061 0.000 0.823 24 S HN 0.373 nan 8.310 nan 0.000 0.469 25 L N 3.294 124.457 121.223 -0.100 0.000 2.500 25 L HA 0.487 4.827 4.340 0.000 0.000 0.272 25 L C 0.632 177.398 176.870 -0.173 0.000 1.149 25 L CA 0.053 54.833 54.840 -0.100 0.000 0.897 25 L CB -0.152 41.877 42.059 -0.051 0.000 1.178 25 L HN 0.243 nan 8.230 nan 0.000 0.473 26 G N 4.339 112.977 108.800 -0.270 0.000 2.364 26 G HA2 0.421 4.381 3.960 0.000 0.000 0.267 26 G HA3 0.421 4.381 3.960 0.000 0.000 0.267 26 G C 0.472 175.309 174.900 -0.105 0.000 1.233 26 G CA -0.352 44.413 45.100 -0.558 0.000 0.885 26 G HN 0.619 nan 8.290 nan 0.000 0.490 27 V N 1.628 121.537 119.914 -0.008 0.000 3.212 27 V HA 0.253 4.373 4.120 0.000 0.000 0.244 27 V C 1.161 177.429 176.094 0.291 0.000 1.151 27 V CA 1.224 63.609 62.300 0.141 0.000 1.119 27 V CB 0.712 32.558 31.823 0.038 0.000 0.838 27 V HN 0.687 nan 8.190 nan 0.000 0.470 28 S N 0.679 116.608 115.700 0.382 0.000 2.541 28 S HA 0.359 4.829 4.470 0.000 0.000 0.271 28 S C -0.401 174.530 174.600 0.552 0.000 1.133 28 S CA -0.420 58.018 58.200 0.397 0.000 0.876 28 S CB 1.465 64.826 63.200 0.267 0.000 1.105 28 S HN 0.599 nan 8.310 nan 0.000 0.470 29 N N 1.969 120.883 118.700 0.355 0.000 2.282 29 N HA 0.307 5.047 4.740 0.000 0.000 0.240 29 N C -0.006 175.627 175.510 0.206 0.000 1.182 29 N CA -0.564 52.661 53.050 0.292 0.000 0.874 29 N CB 0.338 38.746 38.487 -0.131 0.000 1.126 29 N HN 0.394 nan 8.380 nan 0.000 0.516 30 K N 0.166 120.710 120.400 0.240 0.000 2.533 30 K HA 0.114 4.434 4.320 0.000 0.000 0.202 30 K C -0.876 175.859 176.600 0.226 0.000 1.096 30 K CA -0.442 55.965 56.287 0.200 0.000 1.056 30 K CB 0.460 33.046 32.500 0.144 0.000 0.890 30 K HN 0.046 nan 8.250 nan 0.000 0.552 31 F N 3.981 124.012 119.950 0.136 0.000 2.600 31 F HA 0.084 4.611 4.527 0.000 0.000 0.345 31 F C 0.204 176.057 175.800 0.088 0.000 1.271 31 F CA -0.231 57.841 58.000 0.120 0.000 1.138 31 F CB -0.081 38.996 39.000 0.127 0.000 1.449 31 F HN -0.054 nan 8.300 nan 0.000 0.645 32 E N 4.659 124.740 120.200 -0.199 0.000 2.366 32 E HA 0.074 4.424 4.350 0.000 0.000 0.266 32 E C 0.282 176.617 176.600 -0.441 0.000 1.051 32 E CA -0.180 56.091 56.400 -0.215 0.000 0.884 32 E CB 0.927 30.520 29.700 -0.179 0.000 1.006 32 E HN 0.566 nan 8.360 nan 0.000 0.417 33 K N 1.689 121.917 120.400 -0.287 0.000 2.455 33 K HA 0.312 4.632 4.320 0.000 0.000 0.206 33 K C -0.169 176.188 176.600 -0.405 0.000 1.027 33 K CA 0.005 56.142 56.287 -0.250 0.000 1.113 33 K CB 0.461 32.995 32.500 0.056 0.000 0.850 33 K HN 0.357 nan 8.250 nan 0.000 0.503 34 I N 1.251 121.446 120.570 -0.625 0.000 2.433 34 I HA 0.401 4.571 4.170 0.000 0.000 0.292 34 I C -0.789 174.848 176.117 -0.800 0.000 1.001 34 I CA -0.942 60.072 61.300 -0.477 0.000 1.119 34 I CB 1.099 39.010 38.000 -0.149 0.000 1.289 34 I HN -0.144 nan 8.210 nan 0.000 0.438 35 F N 3.521 123.408 119.950 -0.105 0.000 2.640 35 F HA 0.640 5.167 4.527 0.000 0.000 0.324 35 F C 0.057 175.522 175.800 -0.559 0.000 1.077 35 F CA -0.733 57.082 58.000 -0.310 0.000 0.965 35 F CB 1.403 40.205 39.000 -0.330 0.000 1.351 35 F HN 0.549 nan 8.300 nan 0.000 0.487 39 G N 2.101 110.849 108.800 -0.087 0.000 2.536 39 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 39 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 39 G C 0.502 175.374 174.900 -0.047 0.000 1.152 39 G CA 0.591 45.681 45.100 -0.018 0.000 0.970 39 G HN 1.305 nan 8.290 nan 0.000 0.549 40 H N 0.089 119.104 119.070 -0.091 0.000 2.542 40 H HA 0.554 5.110 4.556 0.000 0.000 0.283 40 H C 0.293 175.604 175.328 -0.028 0.000 1.059 40 H CA 0.534 56.556 56.048 -0.042 0.000 1.162 40 H CB -0.295 29.493 29.762 0.043 0.000 1.539 40 H HN 0.459 nan 8.280 nan 0.000 0.543 41 V N 2.194 121.821 119.914 -0.479 0.000 2.394 41 V HA 0.234 4.354 4.120 0.000 0.000 0.282 41 V C -0.585 175.268 176.094 -0.402 0.000 1.031 41 V CA -0.528 61.567 62.300 -0.342 0.000 0.881 41 V CB 0.903 32.417 31.823 -0.515 0.000 0.982 41 V HN 0.071 nan 8.190 nan 0.000 0.451 42 F N 4.969 124.843 119.950 -0.126 0.000 2.422 42 F HA 0.716 5.243 4.527 0.000 0.000 0.333 42 F C -0.156 175.652 175.800 0.014 0.000 1.095 42 F CA -0.894 57.033 58.000 -0.121 0.000 1.038 42 F CB 1.718 40.608 39.000 -0.184 0.000 1.156 42 F HN 0.291 nan 8.300 nan 0.000 0.483 43 L N 2.247 123.583 121.223 0.189 0.000 2.406 43 L HA 0.817 5.157 4.340 0.000 0.000 0.272 43 L C -0.481 176.587 176.870 0.330 0.000 0.980 43 L CA -0.165 54.881 54.840 0.343 0.000 0.831 43 L CB 1.573 43.947 42.059 0.524 0.000 1.253 43 L HN 0.610 nan 8.230 nan 0.000 0.406 44 G N 5.802 114.767 108.800 0.276 0.000 2.379 44 G HA2 0.679 4.639 3.960 0.000 0.000 0.327 44 G HA3 0.679 4.639 3.960 0.000 0.000 0.327 44 G C -1.030 174.035 174.900 0.275 0.000 1.145 44 G CA -0.445 44.784 45.100 0.215 0.000 0.905 44 G HN 0.587 nan 8.290 nan 0.000 0.466 45 I N 1.991 122.742 120.570 0.303 0.000 2.468 45 I HA 0.311 4.481 4.170 0.000 0.000 0.285 45 I C 0.345 176.619 176.117 0.262 0.000 1.039 45 I CA -0.770 60.707 61.300 0.295 0.000 1.074 45 I CB 2.328 40.534 38.000 0.344 0.000 1.228 45 I HN 0.593 nan 8.210 nan 0.000 0.436 46 T N 1.784 116.465 114.554 0.213 0.000 2.936 46 T HA 0.949 5.299 4.350 0.000 0.000 0.282 46 T C 0.331 175.145 174.700 0.191 0.000 1.003 46 T CA 0.025 62.240 62.100 0.193 0.000 1.005 46 T CB 2.154 71.108 68.868 0.144 0.000 1.097 46 T HN 1.143 nan 8.240 nan 0.000 0.532 47 G N 0.294 109.196 108.800 0.169 0.000 2.337 47 G HA2 0.146 4.106 3.960 0.000 0.000 0.197 47 G HA3 0.146 4.106 3.960 0.000 0.000 0.197 47 G C -1.050 173.938 174.900 0.147 0.000 1.238 47 G CA -0.514 44.684 45.100 0.165 0.000 1.119 47 G HN 1.125 nan 8.290 nan 0.000 0.514 48 L N 1.979 123.307 121.223 0.174 0.000 2.500 48 L HA 0.590 4.930 4.340 0.000 0.000 0.272 48 L C 2.104 179.056 176.870 0.137 0.000 1.149 48 L CA 1.512 56.433 54.840 0.135 0.000 0.897 48 L CB 0.520 42.701 42.059 0.203 0.000 1.178 48 L HN 1.676 nan 8.230 nan 0.000 0.473 49 A N 3.608 126.458 122.820 0.049 0.000 1.892 49 A HA -0.265 4.055 4.320 0.000 0.000 0.218 49 A C 2.156 179.846 177.584 0.178 0.000 1.188 49 A CA 2.397 54.466 52.037 0.052 0.000 0.631 49 A CB -1.089 17.706 19.000 -0.341 0.000 0.822 49 A HN 0.879 nan 8.150 nan 0.000 0.447 50 T N -0.915 113.706 114.554 0.110 0.000 2.699 50 T HA -0.204 4.146 4.350 0.000 0.000 0.268 50 T C 1.537 176.314 174.700 0.129 0.000 1.036 50 T CA 2.169 64.342 62.100 0.122 0.000 1.147 50 T CB -0.604 68.321 68.868 0.094 0.000 0.862 50 T HN 0.482 nan 8.240 nan 0.000 0.446 51 D N 0.188 120.679 120.400 0.151 0.000 2.149 51 D HA -0.001 4.639 4.640 0.000 0.000 0.201 51 D C 2.288 178.612 176.300 0.040 0.000 0.972 51 D CA 0.667 54.740 54.000 0.121 0.000 0.835 51 D CB -0.496 40.436 40.800 0.220 0.000 0.966 51 D HN 0.317 nan 8.370 nan 0.000 0.476 52 V N 0.925 120.932 119.914 0.154 0.000 2.287 52 V HA -0.260 3.860 4.120 0.000 0.000 0.248 52 V C 2.457 178.604 176.094 0.089 0.000 1.053 52 V CA 1.994 64.413 62.300 0.198 0.000 1.027 52 V CB -0.794 31.284 31.823 0.424 0.000 0.646 52 V HN 0.239 nan 8.190 nan 0.000 0.447 53 T N -0.651 113.995 114.554 0.153 0.000 2.674 53 T HA -0.203 4.147 4.350 0.000 0.000 0.265 53 T C 1.972 176.612 174.700 -0.099 0.000 1.039 53 T CA 2.136 64.266 62.100 0.050 0.000 1.150 53 T CB -0.454 68.505 68.868 0.151 0.000 0.864 53 T HN 0.536 nan 8.240 nan 0.000 0.427 54 T N 2.559 117.061 114.554 -0.088 0.000 2.684 54 T HA -0.014 4.336 4.350 0.000 0.000 0.267 54 T C 1.982 176.461 174.700 -0.368 0.000 1.036 54 T CA 0.960 62.953 62.100 -0.178 0.000 1.148 54 T CB -0.502 68.296 68.868 -0.116 0.000 0.863 54 T HN 0.231 nan 8.240 nan 0.000 0.436 55 L N 1.155 122.101 121.223 -0.463 0.000 2.046 55 L HA -0.137 4.203 4.340 0.000 0.000 0.208 55 L C 2.668 179.213 176.870 -0.541 0.000 1.077 55 L CA 1.497 55.935 54.840 -0.670 0.000 0.747 55 L CB -0.690 41.070 42.059 -0.497 0.000 0.896 55 L HN 0.321 nan 8.230 nan 0.000 0.432 56 N N 0.562 119.020 118.700 -0.404 0.000 2.069 56 N HA -0.243 4.497 4.740 0.000 0.000 0.191 56 N C 1.691 177.051 175.510 -0.250 0.000 1.031 56 N CA 1.746 54.536 53.050 -0.434 0.000 0.852 56 N CB -0.040 37.723 38.487 -1.206 0.000 1.018 56 N HN 0.299 nan 8.380 nan 0.000 0.423 57 E N -0.417 119.631 120.200 -0.254 0.000 2.153 57 E HA -0.215 4.135 4.350 0.000 0.000 0.194 57 E C 1.951 178.454 176.600 -0.162 0.000 0.988 57 E CA 1.073 57.385 56.400 -0.147 0.000 0.811 57 E CB -0.190 29.440 29.700 -0.116 0.000 0.746 57 E HN 0.544 nan 8.360 nan 0.000 0.466 58 M N 0.016 119.409 119.600 -0.346 0.000 2.123 58 M HA -0.121 4.359 4.480 0.000 0.000 0.263 58 M C 1.683 177.773 176.300 -0.351 0.000 1.069 58 M CA 1.593 56.623 55.300 -0.451 0.000 1.133 58 M CB -0.035 32.122 32.600 -0.738 0.000 1.356 58 M HN 0.068 nan 8.290 nan 0.000 0.415 59 F N -0.138 119.656 119.950 -0.260 0.000 2.293 59 F HA -0.144 4.383 4.527 0.000 0.000 0.300 59 F C 2.677 178.137 175.800 -0.567 0.000 1.086 59 F CA 0.850 58.609 58.000 -0.402 0.000 1.375 59 F CB -0.392 38.328 39.000 -0.467 0.000 1.045 59 F HN 0.226 nan 8.300 nan 0.000 0.516 60 R N -0.136 120.257 120.500 -0.179 0.000 2.070 60 R HA -0.244 4.096 4.340 0.000 0.000 0.233 60 R C 2.335 178.663 176.300 0.048 0.000 1.137 60 R CA 1.782 57.883 56.100 0.003 0.000 0.945 60 R CB -0.853 29.531 30.300 0.139 0.000 0.845 60 R HN 0.288 nan 8.270 nan 0.000 0.430 61 Y N 1.746 122.000 120.300 -0.077 0.000 2.069 61 Y HA -0.292 4.258 4.550 0.000 0.000 0.278 61 Y C 1.810 177.694 175.900 -0.027 0.000 1.175 61 Y CA 2.156 60.226 58.100 -0.051 0.000 1.134 61 Y CB -0.182 38.234 38.460 -0.073 0.000 0.965 61 Y HN 0.029 nan 8.280 nan 0.000 0.498 62 K N -0.859 119.765 120.400 0.373 0.000 2.025 62 K HA -0.135 4.185 4.320 0.000 0.000 0.207 62 K C 2.075 178.775 176.600 0.167 0.000 1.049 62 K CA 2.078 58.538 56.287 0.287 0.000 0.933 62 K CB -0.559 32.071 32.500 0.216 0.000 0.714 62 K HN 0.554 nan 8.250 nan 0.000 0.438 63 T N -0.202 114.385 114.554 0.057 0.000 2.915 63 T HA -0.079 4.271 4.350 0.000 0.000 0.269 63 T C 1.681 176.431 174.700 0.083 0.000 1.071 63 T CA 1.081 63.188 62.100 0.011 0.000 1.132 63 T CB -0.200 68.573 68.868 -0.158 0.000 0.878 63 T HN 0.031 nan 8.240 nan 0.000 0.479 64 N N 1.668 120.396 118.700 0.047 0.000 2.080 64 N HA 0.087 4.827 4.740 0.000 0.000 0.189 64 N C 1.892 177.416 175.510 0.024 0.000 1.036 64 N CA 1.055 54.119 53.050 0.022 0.000 0.846 64 N CB -0.594 37.872 38.487 -0.035 0.000 1.015 64 N HN 0.380 nan 8.380 nan 0.000 0.423 65 L N -0.398 120.826 121.223 0.001 0.000 2.083 65 L HA -0.185 4.155 4.340 0.000 0.000 0.209 65 L C 2.258 179.169 176.870 0.068 0.000 1.083 65 L CA 0.992 55.830 54.840 -0.003 0.000 0.752 65 L CB -0.495 41.551 42.059 -0.022 0.000 0.899 65 L HN 0.193 nan 8.230 nan 0.000 0.433 66 Y N 1.108 121.410 120.300 0.003 0.000 2.128 66 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 66 Y C 2.731 178.635 175.900 0.006 0.000 1.154 66 Y CA 1.873 59.981 58.100 0.014 0.000 1.149 66 Y CB -0.118 38.359 38.460 0.029 0.000 0.976 66 Y HN -0.014 nan 8.280 nan 0.000 0.505 67 K N 0.074 120.618 120.400 0.239 0.000 2.097 67 K HA -0.170 4.150 4.320 0.000 0.000 0.206 67 K C 2.044 178.651 176.600 0.013 0.000 1.049 67 K CA 1.641 58.009 56.287 0.136 0.000 0.933 67 K CB -0.335 32.244 32.500 0.131 0.000 0.717 67 K HN 0.424 nan 8.250 nan 0.000 0.442 68 L N 0.643 121.866 121.223 -0.000 0.000 2.046 68 L HA -0.222 4.118 4.340 0.000 0.000 0.208 68 L C 2.318 179.154 176.870 -0.056 0.000 1.077 68 L CA 1.554 56.378 54.840 -0.027 0.000 0.747 68 L CB -0.214 41.827 42.059 -0.031 0.000 0.896 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 K N -0.764 119.580 120.400 -0.092 0.000 2.067 69 K HA -0.043 4.277 4.320 0.000 0.000 0.203 69 K C 2.005 178.505 176.600 -0.166 0.000 1.048 69 K CA 0.636 56.851 56.287 -0.120 0.000 0.954 69 K CB 0.029 32.452 32.500 -0.128 0.000 0.737 69 K HN 0.145 nan 8.250 nan 0.000 0.444 70 E N 1.094 121.122 120.200 -0.287 0.000 2.274 70 E HA -0.128 4.222 4.350 0.000 0.000 0.194 70 E C -0.157 176.358 176.600 -0.142 0.000 0.996 70 E CA 0.552 56.767 56.400 -0.307 0.000 0.840 70 E CB 0.055 29.367 29.700 -0.646 0.000 0.772 70 E HN 0.277 nan 8.360 nan 0.000 0.491 71 E N 0.122 120.267 120.200 -0.092 0.000 2.637 71 E HA -0.237 4.113 4.350 0.000 0.000 0.265 71 E C -0.049 176.554 176.600 0.005 0.000 1.073 71 E CA 0.673 57.055 56.400 -0.031 0.000 0.778 71 E CB -1.335 28.347 29.700 -0.031 0.000 1.362 71 E HN 0.353 nan 8.360 nan 0.000 0.413 72 R N -1.888 118.635 120.500 0.037 0.000 2.634 72 R HA 0.720 5.060 4.340 0.000 0.000 0.263 72 R C -0.973 175.447 176.300 0.199 0.000 1.060 72 R CA -0.403 55.755 56.100 0.098 0.000 0.898 72 R CB 1.019 31.372 30.300 0.088 0.000 1.253 72 R HN 0.046 nan 8.270 nan 0.000 0.461 73 A N 3.303 126.239 122.820 0.193 0.000 2.462 73 A HA 0.290 4.610 4.320 0.000 0.000 0.243 73 A C 0.312 178.020 177.584 0.207 0.000 1.076 73 A CA -0.614 51.543 52.037 0.201 0.000 0.773 73 A CB 0.191 19.312 19.000 0.203 0.000 1.010 73 A HN 0.738 nan 8.150 nan 0.000 0.493 74 I N 1.144 121.726 120.570 0.019 0.000 2.836 74 I HA 0.102 4.272 4.170 0.000 0.000 0.285 74 I C 0.246 176.253 176.117 -0.183 0.000 1.174 74 I CA 0.025 61.180 61.300 -0.242 0.000 1.405 74 I CB 0.499 38.058 38.000 -0.735 0.000 1.385 74 I HN 0.636 nan 8.210 nan 0.000 0.594 75 E N 6.959 127.091 120.200 -0.113 0.000 2.250 75 E HA 0.277 4.627 4.350 0.000 0.000 0.265 75 E C -1.940 174.558 176.600 -0.170 0.000 1.033 75 E CA -1.869 54.479 56.400 -0.088 0.000 0.888 75 E CB 0.733 30.432 29.700 -0.002 0.000 1.151 75 E HN 0.390 nan 8.360 nan 0.000 0.412 76 P HA -0.192 nan 4.420 nan 0.000 0.213 76 P C 0.740 177.709 177.300 -0.551 0.000 1.170 76 P CA 1.589 64.509 63.100 -0.301 0.000 0.902 76 P CB 0.346 31.836 31.700 -0.351 0.000 0.789 77 E N -1.034 118.682 120.200 -0.807 0.000 2.070 77 E HA -0.160 4.190 4.350 0.000 0.000 0.197 77 E C 2.019 178.483 176.600 -0.227 0.000 1.004 77 E CA 1.994 58.017 56.400 -0.629 0.000 0.805 77 E CB -1.473 27.997 29.700 -0.383 0.000 0.744 77 E HN 0.259 nan 8.360 nan 0.000 0.451 78 T N 0.510 114.973 114.554 -0.152 0.000 2.777 78 T HA -0.132 4.218 4.350 0.000 0.000 0.266 78 T C 1.539 176.185 174.700 -0.090 0.000 1.040 78 T CA 1.085 63.136 62.100 -0.081 0.000 1.141 78 T CB -0.455 68.377 68.868 -0.059 0.000 0.868 78 T HN 0.125 nan 8.240 nan 0.000 0.444 79 F N 2.250 122.049 119.950 -0.251 0.000 2.171 79 F HA -0.145 4.382 4.527 0.000 0.000 0.300 79 F C 2.425 178.124 175.800 -0.168 0.000 1.090 79 F CA 1.196 59.035 58.000 -0.269 0.000 1.293 79 F CB -0.986 37.851 39.000 -0.272 0.000 1.013 79 F HN 0.066 nan 8.300 nan 0.000 0.486 80 T N 0.380 114.890 114.554 -0.074 0.000 2.720 80 T HA -0.219 4.131 4.350 0.000 0.000 0.268 80 T C 1.896 176.624 174.700 0.046 0.000 1.037 80 T CA 1.592 63.771 62.100 0.132 0.000 1.144 80 T CB -0.239 68.819 68.868 0.315 0.000 0.864 80 T HN 0.264 nan 8.240 nan 0.000 0.444 81 Q N 0.397 120.183 119.800 -0.024 0.000 2.124 81 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 81 Q C 2.420 178.352 176.000 -0.113 0.000 0.977 81 Q CA 0.921 56.709 55.803 -0.025 0.000 0.850 81 Q CB -0.738 27.988 28.738 -0.019 0.000 0.901 81 Q HN 0.406 nan 8.270 nan 0.000 0.429 82 L N 0.127 121.210 121.223 -0.233 0.000 2.046 82 L HA -0.112 4.228 4.340 0.000 0.000 0.208 82 L C 2.175 178.826 176.870 -0.364 0.000 1.077 82 L CA 1.341 56.021 54.840 -0.265 0.000 0.747 82 L CB -0.661 41.205 42.059 -0.321 0.000 0.896 82 L HN -0.068 nan 8.230 nan 0.000 0.432 83 V N -0.986 118.487 119.914 -0.735 0.000 2.295 83 V HA -0.280 3.840 4.120 0.000 0.000 0.246 83 V C 2.753 178.572 176.094 -0.458 0.000 1.049 83 V CA 1.835 63.626 62.300 -0.848 0.000 1.024 83 V CB -0.806 30.164 31.823 -1.421 0.000 0.648 83 V HN 0.639 nan 8.190 nan 0.000 0.447 84 S N 0.596 116.120 115.700 -0.293 0.000 2.351 84 S HA -0.237 4.233 4.470 0.000 0.000 0.220 84 S C 2.353 176.957 174.600 0.007 0.000 1.035 84 S CA 2.423 60.606 58.200 -0.028 0.000 1.031 84 S CB -0.472 62.817 63.200 0.148 0.000 0.928 84 S HN 0.828 nan 8.310 nan 0.000 0.433 85 S N 0.773 116.468 115.700 -0.007 0.000 2.368 85 S HA -0.064 4.406 4.470 0.000 0.000 0.225 85 S C 2.072 176.702 174.600 0.049 0.000 1.030 85 S CA 1.566 59.785 58.200 0.030 0.000 0.999 85 S CB -0.971 62.234 63.200 0.008 0.000 0.844 85 S HN 0.490 nan 8.310 nan 0.000 0.459 86 S N 2.349 118.061 115.700 0.020 0.000 2.370 86 S HA 0.040 4.510 4.470 0.000 0.000 0.226 86 S C 1.834 176.465 174.600 0.052 0.000 1.033 86 S CA 1.502 59.725 58.200 0.039 0.000 1.011 86 S CB -0.638 62.619 63.200 0.094 0.000 0.852 86 S HN 0.451 nan 8.310 nan 0.000 0.457 87 L N -0.611 120.639 121.223 0.044 0.000 2.027 87 L HA -0.102 4.238 4.340 0.000 0.000 0.206 87 L C 2.288 179.167 176.870 0.015 0.000 1.074 87 L CA 1.481 56.353 54.840 0.054 0.000 0.745 87 L CB -0.523 41.545 42.059 0.015 0.000 0.898 87 L HN 0.311 nan 8.230 nan 0.000 0.433 88 Y N 0.821 121.084 120.300 -0.060 0.000 2.483 88 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 88 Y C 2.506 178.338 175.900 -0.113 0.000 1.143 88 Y CA 1.371 59.413 58.100 -0.097 0.000 1.289 88 Y CB -0.068 38.348 38.460 -0.074 0.000 0.983 88 Y HN 0.259 nan 8.280 nan 0.000 0.556 89 E N -0.117 120.086 120.200 0.005 0.000 2.409 89 E HA -0.138 4.212 4.350 0.000 0.000 0.198 89 E C 0.923 177.436 176.600 -0.145 0.000 1.024 89 E CA 0.459 56.839 56.400 -0.034 0.000 0.861 89 E CB 0.144 29.845 29.700 0.001 0.000 0.788 89 E HN 0.225 nan 8.360 nan 0.000 0.521 90 R N 0.363 120.727 120.500 -0.227 0.000 2.700 90 R HA 0.119 4.459 4.340 0.000 0.000 0.377 90 R C 1.200 177.250 176.300 -0.416 0.000 1.130 90 R CA -0.160 55.756 56.100 -0.307 0.000 1.055 90 R CB 0.256 30.313 30.300 -0.404 0.000 1.387 90 R HN 0.024 nan 8.270 nan 0.000 0.580 91 R N 0.689 120.822 120.500 -0.612 0.000 2.165 91 R HA -0.150 4.190 4.340 0.000 0.000 0.254 91 R C 0.331 176.119 176.300 -0.853 0.000 1.153 91 R CA 1.868 57.387 56.100 -0.969 0.000 0.971 91 R CB -0.340 29.025 30.300 -1.559 0.000 0.878 91 R HN 0.149 nan 8.270 nan 0.000 0.449 92 F N -1.081 118.725 119.950 -0.241 0.000 2.942 92 F HA 0.430 4.957 4.527 0.000 0.000 0.324 92 F C 0.479 176.183 175.800 -0.159 0.000 1.265 92 F CA 0.106 58.007 58.000 -0.165 0.000 1.255 92 F CB 1.400 40.327 39.000 -0.122 0.000 1.048 92 F HN 0.218 nan 8.300 nan 0.000 0.512 93 G N 1.650 110.377 108.800 -0.121 0.000 3.937 93 G HA2 0.005 3.965 3.960 0.000 0.000 0.232 93 G HA3 0.005 3.965 3.960 0.000 0.000 0.232 93 G C -2.909 171.758 174.900 -0.388 0.000 3.605 93 G CA -0.736 44.261 45.100 -0.172 0.000 0.702 93 G HN 0.019 nan 8.290 nan 0.000 0.296 94 P HA 0.280 nan 4.420 nan 0.000 0.273 94 P C -0.631 176.144 177.300 -0.874 0.000 1.250 94 P CA -0.139 62.595 63.100 -0.611 0.000 0.793 94 P CB 1.055 32.481 31.700 -0.457 0.000 1.011 95 Y N -0.488 119.517 120.300 -0.493 0.000 2.309 95 Y HA 0.221 4.771 4.550 0.000 0.000 0.327 95 Y C 0.761 176.368 175.900 -0.488 0.000 1.172 95 Y CA -0.225 57.629 58.100 -0.411 0.000 1.280 95 Y CB 0.217 38.557 38.460 -0.199 0.000 1.234 95 Y HN 0.145 nan 8.280 nan 0.000 0.512 96 F N 3.506 123.547 119.950 0.152 0.000 2.541 96 F HA 0.370 4.897 4.527 0.000 0.000 0.351 96 F C 0.115 175.985 175.800 0.118 0.000 1.209 96 F CA -0.671 57.391 58.000 0.103 0.000 1.277 96 F CB -0.311 38.729 39.000 0.067 0.000 1.632 96 F HN 0.183 nan 8.300 nan 0.000 0.619 97 V N -1.192 118.842 119.914 0.199 0.000 3.141 97 V HA 1.032 5.152 4.120 0.000 0.000 0.312 97 V C -0.156 176.038 176.094 0.166 0.000 1.157 97 V CA -1.075 61.333 62.300 0.179 0.000 1.041 97 V CB 1.849 33.756 31.823 0.140 0.000 1.071 97 V HN 0.385 nan 8.190 nan 0.000 0.441 98 G N 1.486 110.390 108.800 0.174 0.000 3.764 98 G HA2 0.668 4.628 3.960 0.000 0.000 0.333 98 G HA3 0.668 4.628 3.960 0.000 0.000 0.333 98 G C -3.066 171.960 174.900 0.210 0.000 1.551 98 G CA -1.422 43.788 45.100 0.182 0.000 0.995 98 G HN 0.624 nan 8.290 nan 0.000 0.485 99 P HA 0.386 nan 4.420 nan 0.000 0.271 99 P C -0.359 177.201 177.300 0.432 0.000 1.218 99 P CA -0.282 62.989 63.100 0.286 0.000 0.780 99 P CB 1.848 33.595 31.700 0.078 0.000 0.901 100 V N 3.216 123.348 119.914 0.363 0.000 2.623 100 V HA 0.299 4.419 4.120 0.000 0.000 0.304 100 V C -0.273 176.026 176.094 0.341 0.000 1.054 100 V CA -0.641 61.839 62.300 0.300 0.000 0.882 100 V CB 2.346 34.272 31.823 0.171 0.000 1.002 100 V HN 0.181 nan 8.190 nan 0.000 0.424 101 V N 3.478 123.606 119.914 0.356 0.000 2.459 101 V HA 0.931 5.051 4.120 0.000 0.000 0.295 101 V C 0.217 176.502 176.094 0.317 0.000 1.029 101 V CA -0.238 62.307 62.300 0.409 0.000 0.874 101 V CB 1.733 33.898 31.823 0.570 0.000 0.985 101 V HN 1.082 nan 8.190 nan 0.000 0.438 102 A N 3.258 126.265 122.820 0.311 0.000 2.486 102 A HA 1.037 5.357 4.320 0.000 0.000 0.300 102 A C -0.156 177.606 177.584 0.298 0.000 1.048 102 A CA 0.043 52.233 52.037 0.255 0.000 0.696 102 A CB 2.073 21.152 19.000 0.131 0.000 1.278 102 A HN 1.581 nan 8.150 nan 0.000 0.405 103 G N -0.156 108.815 108.800 0.285 0.000 2.328 103 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 103 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 103 G C -1.787 173.269 174.900 0.259 0.000 1.413 103 G CA -0.618 44.648 45.100 0.277 0.000 0.817 103 G HN 0.830 nan 8.290 nan 0.000 0.546 104 I N 1.409 122.135 120.570 0.260 0.000 2.433 104 I HA 0.277 4.447 4.170 0.000 0.000 0.292 104 I C 1.138 177.380 176.117 0.208 0.000 1.001 104 I CA -0.956 60.465 61.300 0.201 0.000 1.119 104 I CB 1.961 40.042 38.000 0.136 0.000 1.289 104 I HN 0.624 nan 8.210 nan 0.000 0.438 105 N N 4.662 123.450 118.700 0.146 0.000 2.025 105 N HA -0.094 4.646 4.740 0.000 0.000 0.194 105 N C 1.513 177.057 175.510 0.056 0.000 1.069 105 N CA 2.138 55.255 53.050 0.113 0.000 0.855 105 N CB 0.060 38.587 38.487 0.067 0.000 1.054 105 N HN 0.830 nan 8.380 nan 0.000 0.427 106 G N 0.354 109.176 108.800 0.036 0.000 3.088 106 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 106 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 106 G C 0.506 175.442 174.900 0.060 0.000 1.159 106 G CA -0.314 44.809 45.100 0.038 0.000 0.760 106 G HN 0.363 nan 8.290 nan 0.000 0.550 107 K N 1.463 121.908 120.400 0.074 0.000 2.368 107 K HA 0.267 4.587 4.320 0.000 0.000 0.282 107 K C -2.609 174.072 176.600 0.136 0.000 1.035 107 K CA -1.473 54.871 56.287 0.095 0.000 0.973 107 K CB 0.843 33.403 32.500 0.099 0.000 0.957 107 K HN -0.099 nan 8.250 nan 0.000 0.474 108 P HA 0.074 nan 4.420 nan 0.000 0.271 108 P C -1.400 176.029 177.300 0.214 0.000 1.216 108 P CA 0.034 63.224 63.100 0.150 0.000 0.771 108 P CB 0.291 32.052 31.700 0.103 0.000 0.864 109 F N 4.851 124.833 119.950 0.055 0.000 2.581 109 F HA 0.675 5.202 4.527 0.000 0.000 0.311 109 F C -1.202 174.623 175.800 0.041 0.000 1.113 109 F CA -0.893 57.133 58.000 0.043 0.000 0.935 109 F CB 1.211 40.244 39.000 0.055 0.000 1.232 109 F HN 0.207 nan 8.300 nan 0.000 0.445 110 I N 2.704 122.893 120.570 -0.636 0.000 2.827 110 I HA 0.994 5.164 4.170 0.000 0.000 0.298 110 I C -1.653 174.059 176.117 -0.674 0.000 1.235 110 I CA -0.884 60.181 61.300 -0.392 0.000 1.021 110 I CB 1.930 39.815 38.000 -0.192 0.000 1.259 110 I HN 0.821 nan 8.210 nan 0.000 0.427 111 A N 2.911 125.528 122.820 -0.338 0.000 2.604 111 A HA 0.949 5.269 4.320 0.000 0.000 0.295 111 A C -0.775 176.592 177.584 -0.360 0.000 1.067 111 A CA -0.216 51.574 52.037 -0.411 0.000 0.683 111 A CB 1.541 20.296 19.000 -0.408 0.000 1.281 111 A HN 1.289 nan 8.150 nan 0.000 0.407 112 G N -0.558 107.944 108.800 -0.497 0.000 2.569 112 G HA2 0.810 4.770 3.960 0.000 0.000 0.300 112 G HA3 0.810 4.770 3.960 0.000 0.000 0.300 112 G C -1.191 173.390 174.900 -0.531 0.000 1.269 112 G CA -0.663 44.252 45.100 -0.309 0.000 0.959 112 G HN 0.686 nan 8.290 nan 0.000 0.478 113 F N -0.313 119.659 119.950 0.037 0.000 2.626 113 F HA 0.429 4.956 4.527 0.000 0.000 0.311 113 F C -0.393 175.441 175.800 0.056 0.000 1.088 113 F CA -1.223 56.801 58.000 0.039 0.000 0.949 113 F CB 2.263 41.283 39.000 0.032 0.000 1.322 113 F HN 0.554 nan 8.300 nan 0.000 0.461 114 D N 0.781 121.337 120.400 0.261 0.000 2.432 114 D HA 0.206 4.846 4.640 0.000 0.000 0.258 114 D C 1.178 177.570 176.300 0.153 0.000 1.146 114 D CA -0.782 53.324 54.000 0.176 0.000 1.015 114 D CB 0.624 41.502 40.800 0.129 0.000 1.107 114 D HN 0.719 nan 8.370 nan 0.000 0.529 115 L N -1.351 119.939 121.223 0.110 0.000 2.351 115 L HA -0.091 4.249 4.340 0.000 0.000 0.220 115 L C 1.351 178.223 176.870 0.003 0.000 1.127 115 L CA 1.418 56.292 54.840 0.056 0.000 0.786 115 L CB -0.836 41.240 42.059 0.029 0.000 0.914 115 L HN 0.557 nan 8.230 nan 0.000 0.443 116 I N -3.865 116.718 120.570 0.022 0.000 3.927 116 I HA 0.590 4.760 4.170 0.000 0.000 0.332 116 I C 1.182 177.369 176.117 0.116 0.000 1.485 116 I CA 0.186 61.477 61.300 -0.015 0.000 1.131 116 I CB 0.358 38.294 38.000 -0.106 0.000 1.092 116 I HN 0.250 nan 8.210 nan 0.000 0.410 117 G N 1.088 109.976 108.800 0.147 0.000 2.213 117 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 117 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 117 G C 0.429 175.491 174.900 0.270 0.000 0.992 117 G CA -0.065 45.159 45.100 0.206 0.000 0.632 117 G HN 0.516 nan 8.290 nan 0.000 0.511 118 C N 2.598 122.021 119.300 0.205 0.000 2.592 118 C HA 0.461 4.921 4.460 0.000 0.000 0.408 118 C C 1.309 176.373 174.990 0.124 0.000 1.436 118 C CA -0.442 58.658 59.018 0.137 0.000 1.595 118 C CB -1.643 26.153 27.740 0.093 0.000 2.487 118 C HN 0.343 nan 8.230 nan 0.000 0.610 119 I N 6.029 126.627 120.570 0.048 0.000 2.395 119 I HA 0.226 4.396 4.170 0.000 0.000 0.289 119 I C 0.052 176.064 176.117 -0.176 0.000 1.023 119 I CA 0.331 61.542 61.300 -0.149 0.000 1.350 119 I CB 0.815 38.742 38.000 -0.122 0.000 1.409 119 I HN 0.628 nan 8.210 nan 0.000 0.507 120 D N 6.626 126.859 120.400 -0.278 0.000 2.414 120 D HA 0.141 4.781 4.640 0.000 0.000 0.232 120 D C -0.534 175.600 176.300 -0.277 0.000 1.070 120 D CA -0.357 53.521 54.000 -0.204 0.000 0.839 120 D CB 1.086 41.799 40.800 -0.144 0.000 1.079 120 D HN 0.509 nan 8.370 nan 0.000 0.521 121 E N 3.201 123.261 120.200 -0.232 0.000 2.400 121 E HA 0.532 4.882 4.350 0.000 0.000 0.232 121 E C -0.644 175.797 176.600 -0.265 0.000 0.988 121 E CA -0.645 55.583 56.400 -0.287 0.000 0.823 121 E CB 0.521 30.090 29.700 -0.220 0.000 1.246 121 E HN 0.536 nan 8.360 nan 0.000 0.441 122 A N 2.975 125.618 122.820 -0.295 0.000 2.829 122 A HA 0.272 4.592 4.320 0.000 0.000 0.248 122 A C 0.877 178.273 177.584 -0.312 0.000 1.654 122 A CA 0.469 52.328 52.037 -0.296 0.000 0.860 122 A CB -0.004 18.782 19.000 -0.358 0.000 1.696 122 A HN 0.749 nan 8.150 nan 0.000 0.576 123 D N -1.115 119.076 120.400 -0.350 0.000 4.054 123 D HA -0.326 4.314 4.640 0.000 0.000 0.490 123 D C 0.290 176.281 176.300 -0.515 0.000 1.378 123 D CA 2.932 56.581 54.000 -0.586 0.000 1.393 123 D CB -1.290 39.002 40.800 -0.847 0.000 0.330 123 D HN 1.067 nan 8.370 nan 0.000 0.823 124 F N -2.561 117.124 119.950 -0.442 0.000 2.662 124 F HA 0.739 5.266 4.527 0.000 0.000 0.312 124 F C -1.290 174.381 175.800 -0.216 0.000 1.113 124 F CA -1.701 56.111 58.000 -0.313 0.000 0.951 124 F CB 1.380 40.180 39.000 -0.334 0.000 1.344 124 F HN -0.034 nan 8.300 nan 0.000 0.462 125 I N 3.203 123.797 120.570 0.041 0.000 2.534 125 I HA 0.572 4.742 4.170 0.000 0.000 0.288 125 I C -0.740 175.349 176.117 -0.046 0.000 1.077 125 I CA -0.831 60.443 61.300 -0.044 0.000 1.051 125 I CB 1.807 39.758 38.000 -0.082 0.000 1.234 125 I HN 0.786 nan 8.210 nan 0.000 0.425 126 V N 2.673 122.482 119.914 -0.177 0.000 2.864 126 V HA 0.971 5.091 4.120 0.000 0.000 0.314 126 V C -0.420 175.575 176.094 -0.164 0.000 1.073 126 V CA -0.483 61.666 62.300 -0.252 0.000 0.956 126 V CB 2.053 33.539 31.823 -0.561 0.000 1.023 126 V HN 0.841 nan 8.190 nan 0.000 0.435 127 S N 1.350 117.000 115.700 -0.083 0.000 2.537 127 S HA 0.899 5.369 4.470 0.000 0.000 0.271 127 S C -0.350 174.263 174.600 0.023 0.000 1.148 127 S CA 0.695 58.897 58.200 0.003 0.000 0.868 127 S CB 1.135 64.373 63.200 0.063 0.000 1.115 127 S HN 2.977 nan 8.310 nan 0.000 0.461 128 G N 1.518 110.350 108.800 0.052 0.000 2.408 128 G HA2 0.018 3.978 3.960 0.000 0.000 0.682 128 G HA3 0.018 3.978 3.960 0.000 0.000 0.682 128 G C 0.446 175.374 174.900 0.047 0.000 1.303 128 G CA 0.500 45.633 45.100 0.056 0.000 0.966 128 G HN 1.676 nan 8.290 nan 0.000 0.560 129 T N -2.053 112.525 114.554 0.041 0.000 3.077 129 T HA 0.331 4.681 4.350 0.000 0.000 0.269 129 T C 1.475 176.190 174.700 0.025 0.000 1.146 129 T CA 1.971 64.089 62.100 0.030 0.000 1.091 129 T CB 0.108 68.985 68.868 0.014 0.000 0.892 129 T HN 2.121 nan 8.240 nan 0.000 0.533 130 A N 1.081 123.913 122.820 0.021 0.000 2.705 130 A HA 0.592 4.912 4.320 0.000 0.000 0.294 130 A C 1.841 179.431 177.584 0.010 0.000 1.039 130 A CA 0.130 52.176 52.037 0.016 0.000 1.005 130 A CB -0.012 18.990 19.000 0.004 0.000 1.192 130 A HN 0.444 nan 8.150 nan 0.000 0.513 131 S N -0.123 115.592 115.700 0.025 0.000 2.383 131 S HA -0.176 4.294 4.470 0.000 0.000 0.227 131 S C 1.240 175.904 174.600 0.106 0.000 1.026 131 S CA 1.602 59.800 58.200 -0.003 0.000 0.981 131 S CB -0.299 62.928 63.200 0.044 0.000 0.818 131 S HN 0.430 nan 8.310 nan 0.000 0.472 132 D N 1.901 122.406 120.400 0.175 0.000 2.097 132 D HA -0.078 4.562 4.640 0.000 0.000 0.195 132 D C 2.286 178.683 176.300 0.161 0.000 0.989 132 D CA 1.484 55.619 54.000 0.226 0.000 0.827 132 D CB -0.521 40.358 40.800 0.132 0.000 0.966 132 D HN 0.473 nan 8.370 nan 0.000 0.456 133 Q N 0.041 119.887 119.800 0.077 0.000 2.084 133 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 133 Q C 2.416 178.422 176.000 0.010 0.000 0.978 133 Q CA 0.703 56.529 55.803 0.038 0.000 0.844 133 Q CB -0.268 28.478 28.738 0.013 0.000 0.898 133 Q HN 0.300 nan 8.270 nan 0.000 0.426 134 L N -0.930 120.274 121.223 -0.032 0.000 2.012 134 L HA -0.192 4.148 4.340 0.000 0.000 0.210 134 L C 2.000 178.787 176.870 -0.138 0.000 1.073 134 L CA 1.020 55.785 54.840 -0.124 0.000 0.748 134 L CB -0.363 41.579 42.059 -0.195 0.000 0.891 134 L HN 0.219 nan 8.230 nan 0.000 0.431 135 F N 0.245 120.187 119.950 -0.013 0.000 2.095 135 F HA -0.170 4.357 4.527 0.000 0.000 0.298 135 F C 2.473 178.252 175.800 -0.034 0.000 1.104 135 F CA 1.524 59.540 58.000 0.027 0.000 1.232 135 F CB -1.275 37.772 39.000 0.078 0.000 0.987 135 F HN 0.029 nan 8.300 nan 0.000 0.475 136 G N -0.480 108.424 108.800 0.173 0.000 2.446 136 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 136 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 136 G C 1.696 176.596 174.900 0.000 0.000 1.168 136 G CA 0.970 46.117 45.100 0.079 0.000 0.771 136 G HN 0.083 nan 8.290 nan 0.000 0.551 137 M N 0.462 120.033 119.600 -0.049 0.000 2.059 137 M HA -0.050 4.430 4.480 0.000 0.000 0.259 137 M C 2.856 179.053 176.300 -0.172 0.000 1.072 137 M CA 0.804 56.047 55.300 -0.095 0.000 1.117 137 M CB -1.643 30.893 32.600 -0.107 0.000 1.320 137 M HN 0.293 nan 8.290 nan 0.000 0.408 138 C N 0.189 119.284 119.300 -0.340 0.000 2.401 138 C HA -0.178 4.282 4.460 0.000 0.000 0.276 138 C C 2.702 177.374 174.990 -0.531 0.000 1.233 138 C CA 1.300 59.891 59.018 -0.712 0.000 1.753 138 C CB -1.110 25.657 27.740 -1.622 0.000 2.029 138 C HN 0.566 nan 8.230 nan 0.000 0.478 139 E N 1.089 121.157 120.200 -0.220 0.000 2.153 139 E HA -0.129 4.221 4.350 0.000 0.000 0.194 139 E C 2.192 178.840 176.600 0.080 0.000 0.988 139 E CA 1.716 58.175 56.400 0.099 0.000 0.811 139 E CB -0.105 29.702 29.700 0.177 0.000 0.746 139 E HN 0.624 nan 8.360 nan 0.000 0.466 140 S N -0.598 115.112 115.700 0.016 0.000 2.387 140 S HA 0.089 4.559 4.470 0.000 0.000 0.221 140 S C 1.892 176.500 174.600 0.014 0.000 1.041 140 S CA 0.553 58.766 58.200 0.021 0.000 0.959 140 S CB -0.130 63.072 63.200 0.003 0.000 0.843 140 S HN 0.216 nan 8.310 nan 0.000 0.488 141 L N -0.087 121.126 121.223 -0.017 0.000 2.109 141 L HA 0.052 4.392 4.340 0.000 0.000 0.207 141 L C 1.088 177.965 176.870 0.012 0.000 1.086 141 L CA 0.641 55.468 54.840 -0.020 0.000 0.760 141 L CB -0.446 41.581 42.059 -0.053 0.000 0.910 141 L HN 0.305 nan 8.230 nan 0.000 0.437 142 Y N 2.539 122.791 120.300 -0.080 0.000 2.578 142 Y HA 0.047 4.597 4.550 0.000 0.000 0.339 142 Y C 0.427 176.352 175.900 0.041 0.000 1.231 142 Y CA -0.418 57.676 58.100 -0.010 0.000 1.461 142 Y CB 0.372 38.862 38.460 0.049 0.000 1.323 142 Y HN 0.184 nan 8.280 nan 0.000 0.590 143 E N 5.373 125.069 120.200 -0.840 0.000 2.363 143 E HA 0.435 4.785 4.350 0.000 0.000 0.281 143 E C -3.166 172.917 176.600 -0.862 0.000 0.953 143 E CA -2.504 53.572 56.400 -0.539 0.000 0.778 143 E CB 1.826 31.380 29.700 -0.243 0.000 1.220 143 E HN 0.250 nan 8.360 nan 0.000 0.431 144 P HA 0.056 nan 4.420 nan 0.000 0.269 144 P C -0.859 176.367 177.300 -0.124 0.000 1.217 144 P CA 0.014 63.027 63.100 -0.145 0.000 0.783 144 P CB 0.122 31.837 31.700 0.024 0.000 0.898 145 N N -1.254 117.427 118.700 -0.031 0.000 2.707 145 N HA -0.207 4.533 4.740 0.000 0.000 0.253 145 N C -0.730 174.756 175.510 -0.040 0.000 0.998 145 N CA 0.123 53.164 53.050 -0.015 0.000 0.751 145 N CB -1.697 36.788 38.487 -0.004 0.000 0.920 145 N HN 0.324 nan 8.380 nan 0.000 0.539 146 L N 0.172 121.355 121.223 -0.067 0.000 2.426 146 L HA 0.142 4.482 4.340 0.000 0.000 0.271 146 L C 1.173 178.036 176.870 -0.012 0.000 1.169 146 L CA -0.228 54.577 54.840 -0.058 0.000 0.836 146 L CB 0.436 42.443 42.059 -0.086 0.000 1.112 146 L HN 0.181 nan 8.230 nan 0.000 0.465 147 E N 3.306 123.501 120.200 -0.007 0.000 2.390 147 E HA 0.055 4.405 4.350 0.000 0.000 0.261 147 E C -1.575 175.037 176.600 0.021 0.000 1.076 147 E CA -1.756 54.648 56.400 0.006 0.000 0.905 147 E CB 0.495 30.197 29.700 0.003 0.000 0.984 147 E HN 0.328 nan 8.360 nan 0.000 0.427 148 P HA -0.214 nan 4.420 nan 0.000 0.217 148 P C 0.656 177.989 177.300 0.056 0.000 1.158 148 P CA 1.641 64.761 63.100 0.033 0.000 0.887 148 P CB 0.311 32.018 31.700 0.011 0.000 0.792 149 E N -1.104 119.119 120.200 0.037 0.000 2.204 149 E HA -0.149 4.201 4.350 0.000 0.000 0.195 149 E C 1.585 178.250 176.600 0.108 0.000 0.990 149 E CA 1.145 57.579 56.400 0.055 0.000 0.821 149 E CB -0.679 29.032 29.700 0.020 0.000 0.750 149 E HN 0.353 nan 8.360 nan 0.000 0.477 150 D N -0.330 120.111 120.400 0.067 0.000 2.162 150 D HA -0.053 4.587 4.640 0.000 0.000 0.205 150 D C 1.843 178.172 176.300 0.049 0.000 0.964 150 D CA 0.267 54.295 54.000 0.047 0.000 0.847 150 D CB -0.253 40.551 40.800 0.006 0.000 0.988 150 D HN 0.072 nan 8.370 nan 0.000 0.480 151 L N 0.605 121.862 121.223 0.057 0.000 2.079 151 L HA -0.143 4.197 4.340 0.000 0.000 0.210 151 L C 2.067 178.983 176.870 0.077 0.000 1.081 151 L CA 1.330 56.204 54.840 0.057 0.000 0.752 151 L CB -0.774 41.330 42.059 0.075 0.000 0.896 151 L HN -0.051 nan 8.230 nan 0.000 0.433 152 F N 0.542 120.481 119.950 -0.017 0.000 2.069 152 F HA -0.230 4.297 4.527 0.000 0.000 0.298 152 F C 2.354 178.140 175.800 -0.023 0.000 1.113 152 F CA 2.045 60.031 58.000 -0.024 0.000 1.214 152 F CB -0.346 38.636 39.000 -0.030 0.000 0.978 152 F HN 0.179 nan 8.300 nan 0.000 0.474 153 E N -0.050 120.087 120.200 -0.106 0.000 2.058 153 E HA -0.176 4.174 4.350 0.000 0.000 0.194 153 E C 2.264 178.738 176.600 -0.209 0.000 0.997 153 E CA 1.950 58.228 56.400 -0.203 0.000 0.801 153 E CB -1.118 28.566 29.700 -0.027 0.000 0.746 153 E HN 0.426 nan 8.360 nan 0.000 0.450 154 T N 2.143 116.625 114.554 -0.120 0.000 2.674 154 T HA -0.100 4.250 4.350 0.000 0.000 0.265 154 T C 2.087 176.716 174.700 -0.119 0.000 1.039 154 T CA 0.982 63.025 62.100 -0.096 0.000 1.150 154 T CB -0.333 68.506 68.868 -0.048 0.000 0.864 154 T HN 0.130 nan 8.240 nan 0.000 0.427 155 I N 0.757 121.258 120.570 -0.116 0.000 2.286 155 I HA -0.195 3.975 4.170 0.000 0.000 0.248 155 I C 2.343 178.347 176.117 -0.188 0.000 1.115 155 I CA 1.038 62.268 61.300 -0.116 0.000 1.392 155 I CB -0.052 37.910 38.000 -0.065 0.000 1.065 155 I HN 0.168 nan 8.210 nan 0.000 0.418 156 S N 0.341 115.845 115.700 -0.326 0.000 2.368 156 S HA -0.193 4.277 4.470 0.000 0.000 0.225 156 S C 1.843 176.308 174.600 -0.225 0.000 1.030 156 S CA 1.032 59.016 58.200 -0.360 0.000 0.999 156 S CB -0.193 62.606 63.200 -0.668 0.000 0.844 156 S HN 0.487 nan 8.310 nan 0.000 0.459 157 Q N 0.871 120.551 119.800 -0.199 0.000 2.167 157 Q HA 0.105 4.445 4.340 0.000 0.000 0.202 157 Q C 2.443 178.378 176.000 -0.108 0.000 0.970 157 Q CA 1.250 56.974 55.803 -0.131 0.000 0.855 157 Q CB -0.650 28.021 28.738 -0.111 0.000 0.911 157 Q HN 0.567 nan 8.270 nan 0.000 0.438 158 A N 0.818 123.566 122.820 -0.121 0.000 1.873 158 A HA -0.148 4.172 4.320 0.000 0.000 0.215 158 A C 2.130 179.653 177.584 -0.102 0.000 1.186 158 A CA 1.270 53.236 52.037 -0.118 0.000 0.616 158 A CB -0.661 18.250 19.000 -0.148 0.000 0.823 158 A HN 0.326 nan 8.150 nan 0.000 0.442 159 L N -0.742 120.420 121.223 -0.102 0.000 1.976 159 L HA -0.111 4.229 4.340 0.000 0.000 0.209 159 L C 2.189 179.025 176.870 -0.055 0.000 1.071 159 L CA 1.721 56.515 54.840 -0.076 0.000 0.746 159 L CB -0.703 41.311 42.059 -0.074 0.000 0.890 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 L N 0.402 121.588 121.223 -0.063 0.000 1.990 160 L HA -0.265 4.075 4.340 0.000 0.000 0.213 160 L C 2.410 179.263 176.870 -0.028 0.000 1.072 160 L CA 1.803 56.619 54.840 -0.040 0.000 0.755 160 L CB -1.526 40.502 42.059 -0.052 0.000 0.889 160 L HN 0.467 nan 8.230 nan 0.000 0.432 161 N N -1.021 117.656 118.700 -0.039 0.000 2.396 161 N HA -0.047 4.693 4.740 0.000 0.000 0.180 161 N C 1.699 177.195 175.510 -0.023 0.000 1.028 161 N CA 1.095 54.128 53.050 -0.029 0.000 0.893 161 N CB 0.133 38.599 38.487 -0.035 0.000 0.967 161 N HN 0.372 nan 8.380 nan 0.000 0.440 162 A N 1.339 124.140 122.820 -0.031 0.000 1.855 162 A HA 0.161 4.481 4.320 0.000 0.000 0.213 162 A C 2.376 179.953 177.584 -0.011 0.000 1.195 162 A CA 1.390 53.413 52.037 -0.024 0.000 0.610 162 A CB -0.777 18.200 19.000 -0.039 0.000 0.837 162 A HN 0.241 nan 8.150 nan 0.000 0.444 163 A N -0.037 122.778 122.820 -0.009 0.000 2.024 163 A HA -0.204 4.116 4.320 0.000 0.000 0.220 163 A C 1.576 179.165 177.584 0.009 0.000 1.164 163 A CA 2.025 54.065 52.037 0.004 0.000 0.643 163 A CB -0.604 18.405 19.000 0.015 0.000 0.806 163 A HN 0.436 nan 8.150 nan 0.000 0.451 164 D N -1.135 119.270 120.400 0.007 0.000 2.348 164 D HA -0.012 4.628 4.640 0.000 0.000 0.216 164 D C 1.664 177.967 176.300 0.006 0.000 0.970 164 D CA 0.499 54.506 54.000 0.011 0.000 0.889 164 D CB -0.010 40.796 40.800 0.010 0.000 0.912 164 D HN 0.183 nan 8.370 nan 0.000 0.524 165 R N 0.416 120.917 120.500 0.002 0.000 2.432 165 R HA 0.120 4.460 4.340 0.000 0.000 0.260 165 R C -0.389 175.912 176.300 0.000 0.000 0.935 165 R CA -0.070 56.031 56.100 0.002 0.000 1.080 165 R CB 0.451 30.753 30.300 0.003 0.000 1.155 165 R HN 0.051 nan 8.270 nan 0.000 0.531 166 D N -0.578 119.821 120.400 -0.002 0.000 2.408 166 D HA 0.311 4.951 4.640 0.000 0.000 0.243 166 D C 0.612 176.899 176.300 -0.021 0.000 1.075 166 D CA -0.322 53.673 54.000 -0.008 0.000 0.832 166 D CB 1.833 42.630 40.800 -0.005 0.000 1.162 166 D HN -0.008 nan 8.370 nan 0.000 0.515 167 A N 3.839 126.642 122.820 -0.029 0.000 2.067 167 A HA -0.006 4.314 4.320 0.000 0.000 0.219 167 A C 1.665 179.199 177.584 -0.083 0.000 1.158 167 A CA 0.812 52.819 52.037 -0.050 0.000 0.661 167 A CB -0.266 18.707 19.000 -0.046 0.000 0.801 167 A HN 0.681 nan 8.150 nan 0.000 0.452 168 L N -0.560 120.622 121.223 -0.068 0.000 2.700 168 L HA 0.214 4.554 4.340 0.000 0.000 0.234 168 L C -0.051 176.776 176.870 -0.071 0.000 1.156 168 L CA -0.125 54.662 54.840 -0.088 0.000 0.946 168 L CB 0.172 42.192 42.059 -0.064 0.000 1.216 168 L HN 0.126 nan 8.230 nan 0.000 0.493 169 S N -0.719 114.952 115.700 -0.048 0.000 2.568 169 S HA 0.880 5.350 4.470 0.000 0.000 0.293 169 S C 0.245 174.853 174.600 0.012 0.000 1.089 169 S CA 0.070 58.265 58.200 -0.009 0.000 0.945 169 S CB 2.559 65.764 63.200 0.009 0.000 1.077 169 S HN 0.439 nan 8.310 nan 0.000 0.485 170 G N 0.806 109.647 108.800 0.068 0.000 2.301 170 G HA2 0.073 4.033 3.960 0.000 0.000 0.194 170 G HA3 0.073 4.033 3.960 0.000 0.000 0.194 170 G C -1.293 173.776 174.900 0.283 0.000 1.266 170 G CA -0.048 45.133 45.100 0.135 0.000 1.210 170 G HN 0.893 nan 8.290 nan 0.000 0.524 171 W N 0.464 121.785 121.300 0.035 0.000 4.435 171 W HA 0.269 4.929 4.660 0.000 0.000 0.351 171 W C 1.231 177.785 176.519 0.058 0.000 1.319 171 W CA 2.464 59.836 57.345 0.044 0.000 0.791 171 W CB -1.369 28.120 29.460 0.048 0.000 2.419 171 W HN 2.663 nan 8.180 nan 0.000 1.406 172 G N -0.963 107.961 108.800 0.207 0.000 2.484 172 G HA2 0.580 4.540 3.960 0.000 0.000 0.685 172 G HA3 0.580 4.540 3.960 0.000 0.000 0.685 172 G C -0.901 174.069 174.900 0.118 0.000 1.294 172 G CA -0.278 44.908 45.100 0.143 0.000 0.879 172 G HN 1.553 nan 8.290 nan 0.000 0.646 173 A N -0.880 121.985 122.820 0.075 0.000 2.589 173 A HA 0.987 5.307 4.320 0.000 0.000 0.296 173 A C -1.002 176.520 177.584 -0.104 0.000 1.062 173 A CA 0.121 52.161 52.037 0.005 0.000 0.686 173 A CB 1.949 20.951 19.000 0.003 0.000 1.282 173 A HN 2.352 nan 8.150 nan 0.000 0.404 174 V N 1.987 121.781 119.914 -0.200 0.000 2.656 174 V HA 0.780 4.900 4.120 0.000 0.000 0.307 174 V C -1.258 174.690 176.094 -0.243 0.000 1.051 174 V CA -0.430 61.614 62.300 -0.428 0.000 0.893 174 V CB 1.895 33.297 31.823 -0.703 0.000 0.999 174 V HN 1.009 nan 8.190 nan 0.000 0.426 175 V N 6.855 126.626 119.914 -0.239 0.000 2.588 175 V HA 0.541 4.661 4.120 0.000 0.000 0.304 175 V C -1.323 174.673 176.094 -0.164 0.000 1.042 175 V CA -0.650 61.609 62.300 -0.068 0.000 0.877 175 V CB 1.885 33.776 31.823 0.113 0.000 0.996 175 V HN 0.838 nan 8.190 nan 0.000 0.425 176 Y N 4.318 124.572 120.300 -0.078 0.000 2.335 176 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 176 Y C 0.010 175.824 175.900 -0.144 0.000 0.977 176 Y CA -0.828 57.175 58.100 -0.161 0.000 1.114 176 Y CB 1.698 39.967 38.460 -0.318 0.000 1.182 176 Y HN 0.351 nan 8.280 nan 0.000 0.463 177 I N 5.897 126.473 120.570 0.009 0.000 2.362 177 I HA 0.363 4.533 4.170 0.000 0.000 0.289 177 I C -0.439 175.639 176.117 -0.065 0.000 0.994 177 I CA -0.864 60.431 61.300 -0.007 0.000 1.158 177 I CB 1.122 39.122 38.000 -0.001 0.000 1.315 177 I HN 0.536 nan 8.210 nan 0.000 0.451 178 I N 6.766 127.283 120.570 -0.087 0.000 2.389 178 I HA 0.385 4.555 4.170 0.000 0.000 0.288 178 I C 0.086 176.190 176.117 -0.021 0.000 0.999 178 I CA -0.465 60.776 61.300 -0.098 0.000 1.129 178 I CB 1.541 39.415 38.000 -0.210 0.000 1.288 178 I HN 0.478 nan 8.210 nan 0.000 0.444 182 D N 1.489 121.891 120.400 0.004 0.000 2.323 182 D HA -0.035 4.605 4.640 0.000 0.000 0.218 182 D C 0.541 176.847 176.300 0.009 0.000 0.973 182 D CA 0.550 54.551 54.000 0.002 0.000 0.890 182 D CB 0.559 41.358 40.800 -0.001 0.000 1.011 182 D HN 0.421 nan 8.370 nan 0.000 0.499 183 E N 0.033 120.238 120.200 0.009 0.000 2.369 183 E HA 0.554 4.904 4.350 0.000 0.000 0.270 183 E C -1.532 175.074 176.600 0.010 0.000 0.909 183 E CA -1.099 55.308 56.400 0.011 0.000 0.775 183 E CB 2.728 32.427 29.700 -0.001 0.000 1.270 183 E HN -0.168 nan 8.360 nan 0.000 0.445 184 V N 2.240 122.165 119.914 0.019 0.000 2.443 184 V HA 0.342 4.462 4.120 0.000 0.000 0.293 184 V C -0.698 175.401 176.094 0.009 0.000 1.021 184 V CA -0.754 61.555 62.300 0.014 0.000 0.848 184 V CB 1.604 33.469 31.823 0.070 0.000 0.998 184 V HN 0.621 nan 8.190 nan 0.000 0.424 185 V N 4.778 124.674 119.914 -0.030 0.000 2.483 185 V HA 0.543 4.663 4.120 0.000 0.000 0.295 185 V C -0.080 175.938 176.094 -0.126 0.000 1.035 185 V CA -0.836 61.422 62.300 -0.071 0.000 0.896 185 V CB 1.915 33.671 31.823 -0.113 0.000 0.986 185 V HN 0.830 nan 8.190 nan 0.000 0.447 186 K N 4.775 125.071 120.400 -0.173 0.000 2.413 186 K HA 0.621 4.941 4.320 0.000 0.000 0.257 186 K C -0.838 175.630 176.600 -0.219 0.000 0.946 186 K CA -0.687 55.380 56.287 -0.368 0.000 0.823 186 K CB 1.161 33.399 32.500 -0.437 0.000 1.109 186 K HN 0.695 nan 8.250 nan 0.000 0.427 187 R N 3.345 123.708 120.500 -0.229 0.000 2.599 187 R HA 0.288 4.628 4.340 0.000 0.000 0.295 187 R C -1.232 175.036 176.300 -0.052 0.000 0.963 187 R CA -0.908 55.161 56.100 -0.052 0.000 0.883 187 R CB 1.268 31.537 30.300 -0.052 0.000 1.171 187 R HN 0.439 nan 8.270 nan 0.000 0.450 188 Y N 2.543 122.820 120.300 -0.038 0.000 2.313 188 Y HA 0.307 4.857 4.550 0.000 0.000 0.332 188 Y C 0.577 176.493 175.900 0.027 0.000 1.071 188 Y CA -0.473 57.617 58.100 -0.017 0.000 1.169 188 Y CB 0.937 39.379 38.460 -0.029 0.000 1.192 188 Y HN 0.261 nan 8.280 nan 0.000 0.487 189 L N 3.136 124.434 121.223 0.126 0.000 2.416 189 L HA 0.472 4.812 4.340 0.000 0.000 0.262 189 L C -0.012 176.911 176.870 0.087 0.000 1.093 189 L CA -1.102 53.798 54.840 0.100 0.000 0.801 189 L CB 1.067 43.147 42.059 0.036 0.000 1.191 189 L HN 0.475 nan 8.230 nan 0.000 0.459 190 K N 3.091 123.529 120.400 0.064 0.000 2.240 190 K HA 0.632 4.952 4.320 0.000 0.000 0.271 190 K C -0.890 175.731 176.600 0.035 0.000 1.018 190 K CA -0.458 55.857 56.287 0.047 0.000 0.874 190 K CB 1.013 33.535 32.500 0.037 0.000 1.098 190 K HN 0.650 nan 8.250 nan 0.000 0.458 191 M N 1.261 120.884 119.600 0.039 0.000 2.683 191 M HA 0.490 4.970 4.480 0.000 0.000 0.274 191 M C -1.080 175.250 176.300 0.049 0.000 1.272 191 M CA -1.202 54.122 55.300 0.041 0.000 0.833 191 M CB 1.637 34.266 32.600 0.048 0.000 1.708 191 M HN 0.353 nan 8.290 nan 0.000 0.463 192 R N 0.791 121.324 120.500 0.055 0.000 2.811 192 R HA 0.158 4.498 4.340 0.000 0.000 0.265 192 R C -0.407 175.959 176.300 0.110 0.000 1.026 192 R CA -0.321 55.819 56.100 0.066 0.000 1.142 192 R CB -0.018 30.321 30.300 0.064 0.000 1.027 192 R HN 0.604 nan 8.270 nan 0.000 0.465 193 Q N 1.359 121.228 119.800 0.115 0.000 2.211 193 Q HA 0.105 4.445 4.340 0.000 0.000 0.301 193 Q C -0.959 175.239 176.000 0.330 0.000 0.884 193 Q CA -0.087 55.827 55.803 0.184 0.000 1.115 193 Q CB 0.544 29.272 28.738 -0.017 0.000 1.217 193 Q HN 0.685 nan 8.270 nan 0.000 0.451 194 D N 0.000 120.552 120.400 0.254 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.120 54.000 0.199 0.000 0.868 194 D CB 0.000 40.867 40.800 0.112 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683