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 2bzn_1_B DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLXXXX EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.531 174.600 -0.115 0.000 1.055 9 S CA 0.000 58.127 58.200 -0.121 0.000 1.107 9 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 10 L N 2.278 123.435 121.223 -0.111 0.000 2.317 10 L HA 0.643 4.988 4.340 0.007 0.000 0.281 10 L C -0.123 176.634 176.870 -0.188 0.000 1.024 10 L CA -0.831 53.928 54.840 -0.135 0.000 0.810 10 L CB 1.126 43.099 42.059 -0.144 0.000 1.240 10 L HN 0.386 nan 8.230 nan 0.000 0.427 11 D N 1.010 121.294 120.400 -0.193 0.000 2.326 11 D HA 0.213 4.857 4.640 0.007 0.000 0.251 11 D C 0.878 177.046 176.300 -0.220 0.000 1.023 11 D CA -0.442 53.391 54.000 -0.277 0.000 0.966 11 D CB 1.485 42.173 40.800 -0.187 0.000 1.156 11 D HN 0.230 nan 8.370 nan 0.000 0.494 12 F N 0.952 120.852 119.950 -0.084 0.000 2.115 12 F HA -0.214 4.316 4.527 0.005 0.000 0.300 12 F C 2.422 178.175 175.800 -0.079 0.000 1.092 12 F CA 1.154 59.099 58.000 -0.092 0.000 1.245 12 F CB -0.790 38.181 39.000 -0.048 0.000 0.995 12 F HN 0.407 nan 8.300 nan 0.000 0.481 13 K N 0.031 120.497 120.400 0.110 0.000 2.360 13 K HA -0.149 4.175 4.320 0.007 0.000 0.201 13 K C 0.695 177.302 176.600 0.011 0.000 1.046 13 K CA 1.726 58.045 56.287 0.053 0.000 0.945 13 K CB -0.403 32.118 32.500 0.034 0.000 0.750 13 K HN 0.183 nan 8.250 nan 0.000 0.464 14 D N 1.657 122.043 120.400 -0.025 0.000 2.349 14 D HA -0.004 4.640 4.640 0.007 0.000 0.224 14 D C 0.661 176.936 176.300 -0.041 0.000 1.029 14 D CA 0.521 54.496 54.000 -0.042 0.000 0.879 14 D CB 0.515 41.274 40.800 -0.069 0.000 0.906 14 D HN 0.265 nan 8.370 nan 0.000 0.528 15 V N -2.272 117.617 119.914 -0.041 0.000 3.078 15 V HA 0.642 4.766 4.120 0.007 0.000 0.311 15 V C -0.788 175.344 176.094 0.064 0.000 1.138 15 V CA -1.076 61.213 62.300 -0.018 0.000 1.007 15 V CB 2.604 34.302 31.823 -0.208 0.000 1.045 15 V HN -0.192 nan 8.190 nan 0.000 0.432 16 L N 1.972 123.273 121.223 0.131 0.000 2.354 16 L HA 0.633 4.977 4.340 0.007 0.000 0.264 16 L C -1.053 175.959 176.870 0.235 0.000 1.008 16 L CA -0.886 54.038 54.840 0.140 0.000 0.819 16 L CB 2.179 44.274 42.059 0.061 0.000 1.339 16 L HN 0.534 nan 8.230 nan 0.000 0.420 17 L N 2.173 123.501 121.223 0.174 0.000 2.305 17 L HA 0.366 4.710 4.340 0.007 0.000 0.281 17 L C 0.461 177.344 176.870 0.022 0.000 1.085 17 L CA 0.135 55.033 54.840 0.098 0.000 0.813 17 L CB 0.606 42.697 42.059 0.053 0.000 1.157 17 L HN 0.437 nan 8.230 nan 0.000 0.436 18 R N 5.030 125.535 120.500 0.008 0.000 2.401 18 R HA 0.221 4.565 4.340 0.007 0.000 0.299 18 R C -2.255 174.043 176.300 -0.003 0.000 1.064 18 R CA -1.348 54.752 56.100 -0.002 0.000 1.000 18 R CB 0.580 30.882 30.300 0.003 0.000 0.973 18 R HN 0.343 nan 8.270 nan 0.000 0.438 19 P HA 0.164 nan 4.420 nan 0.000 0.274 19 P C -1.286 176.045 177.300 0.052 0.000 1.231 19 P CA -0.082 63.049 63.100 0.051 0.000 0.790 19 P CB 0.882 32.623 31.700 0.068 0.000 0.951 20 K N 0.767 121.207 120.400 0.066 0.000 2.426 20 K HA 0.369 4.693 4.320 0.007 0.000 0.251 20 K C -0.079 176.546 176.600 0.041 0.000 0.941 20 K CA -0.973 55.338 56.287 0.040 0.000 0.808 20 K CB 2.233 34.746 32.500 0.022 0.000 1.265 20 K HN 0.272 nan 8.250 nan 0.000 0.432 21 R N 1.641 122.158 120.500 0.027 0.000 2.494 21 R HA -0.021 4.323 4.340 0.007 0.000 0.291 21 R C -0.520 175.788 176.300 0.013 0.000 0.953 21 R CA 0.651 56.762 56.100 0.020 0.000 1.098 21 R CB 0.072 30.379 30.300 0.013 0.000 0.911 21 R HN 0.758 nan 8.270 nan 0.000 0.407 22 S N 1.529 117.234 115.700 0.008 0.000 2.671 22 S HA 0.372 4.846 4.470 0.007 0.000 0.299 22 S C -0.059 174.537 174.600 -0.007 0.000 1.116 22 S CA -0.775 57.424 58.200 -0.001 0.000 0.912 22 S CB 2.251 65.447 63.200 -0.007 0.000 1.130 22 S HN 0.502 nan 8.310 nan 0.000 0.501 23 T N 0.968 115.515 114.554 -0.011 0.000 3.460 23 T HA 0.372 4.726 4.350 0.007 0.000 0.304 23 T C 0.061 174.750 174.700 -0.017 0.000 0.991 23 T CA -0.263 61.830 62.100 -0.013 0.000 0.975 23 T CB -0.606 68.256 68.868 -0.010 0.000 1.196 23 T HN 0.503 nan 8.240 nan 0.000 0.490 30 V N 2.882 122.779 119.914 -0.028 0.000 2.673 30 V HA -0.026 4.098 4.120 0.007 0.000 0.303 30 V C 0.248 176.320 176.094 -0.037 0.000 1.046 30 V CA 0.512 62.791 62.300 -0.034 0.000 1.126 30 V CB 0.892 32.696 31.823 -0.033 0.000 0.934 30 V HN 0.576 nan 8.190 nan 0.000 0.487 31 D N 4.134 124.504 120.400 -0.049 0.000 2.347 31 D HA 0.235 4.880 4.640 0.007 0.000 0.235 31 D C 0.608 176.859 176.300 -0.081 0.000 1.149 31 D CA -0.035 53.930 54.000 -0.058 0.000 0.850 31 D CB 0.991 41.753 40.800 -0.063 0.000 1.061 31 D HN 0.436 nan 8.370 nan 0.000 0.487 32 L N 2.485 123.664 121.223 -0.073 0.000 2.592 32 L HA 0.097 4.441 4.340 0.007 0.000 0.227 32 L C 0.936 177.732 176.870 -0.124 0.000 1.127 32 L CA 0.170 54.948 54.840 -0.105 0.000 0.884 32 L CB -0.033 41.992 42.059 -0.058 0.000 1.065 32 L HN 0.305 nan 8.230 nan 0.000 0.457 33 T N 1.214 115.705 114.554 -0.104 0.000 2.926 33 T HA 0.227 4.581 4.350 0.007 0.000 0.307 33 T C 0.389 174.971 174.700 -0.197 0.000 1.059 33 T CA -0.053 61.973 62.100 -0.124 0.000 1.122 33 T CB 0.890 69.695 68.868 -0.105 0.000 0.972 33 T HN 0.071 nan 8.240 nan 0.000 0.545 34 R N 0.949 121.297 120.500 -0.253 0.000 2.854 34 R HA 0.609 4.953 4.340 0.007 0.000 0.271 34 R C -1.011 175.015 176.300 -0.457 0.000 0.994 34 R CA -0.724 55.112 56.100 -0.441 0.000 0.945 34 R CB 2.244 32.097 30.300 -0.744 0.000 1.194 34 R HN 0.539 nan 8.270 nan 0.000 0.476 35 S N 1.623 117.022 115.700 -0.502 0.000 2.552 35 S HA 0.671 5.145 4.470 0.007 0.000 0.314 35 S C -1.240 173.175 174.600 -0.308 0.000 1.099 35 S CA -0.482 57.535 58.200 -0.304 0.000 1.070 35 S CB 0.701 63.804 63.200 -0.162 0.000 0.998 35 S HN 0.266 nan 8.310 nan 0.000 0.474 36 F N 1.088 121.041 119.950 0.004 0.000 2.577 36 F HA 0.614 5.145 4.527 0.007 0.000 0.318 36 F C 0.508 176.062 175.800 -0.410 0.000 1.065 36 F CA -1.068 56.806 58.000 -0.210 0.000 0.929 36 F CB 2.073 40.777 39.000 -0.493 0.000 1.237 36 F HN 0.323 nan 8.300 nan 0.000 0.468 37 S N 2.050 117.673 115.700 -0.128 0.000 2.605 37 S HA 0.606 5.081 4.470 0.007 0.000 0.308 37 S C -1.174 173.350 174.600 -0.126 0.000 1.113 37 S CA -0.462 57.633 58.200 -0.175 0.000 1.049 37 S CB 0.405 63.608 63.200 0.006 0.000 1.001 37 S HN 0.262 nan 8.310 nan 0.000 0.480 38 F N 2.559 122.604 119.950 0.158 0.000 2.396 38 F HA 0.442 4.973 4.527 0.007 0.000 0.343 38 F C 1.789 177.662 175.800 0.123 0.000 1.104 38 F CA -0.914 57.157 58.000 0.119 0.000 1.161 38 F CB 0.641 39.656 39.000 0.025 0.000 1.146 38 F HN 0.575 nan 8.300 nan 0.000 0.522 39 R N 1.569 122.266 120.500 0.328 0.000 2.096 39 R HA -0.149 4.195 4.340 0.007 0.000 0.235 39 R C 1.035 177.418 176.300 0.139 0.000 1.127 39 R CA 1.754 57.970 56.100 0.193 0.000 0.968 39 R CB 0.056 30.455 30.300 0.164 0.000 0.861 39 R HN 0.627 nan 8.270 nan 0.000 0.440 40 N N -0.646 118.136 118.700 0.136 0.000 2.499 40 N HA -0.064 4.680 4.740 0.007 0.000 0.182 40 N C 1.703 177.260 175.510 0.077 0.000 1.034 40 N CA 1.302 54.400 53.050 0.080 0.000 0.882 40 N CB 0.043 38.559 38.487 0.048 0.000 1.125 40 N HN 0.226 nan 8.380 nan 0.000 0.436 41 S N 0.871 116.626 115.700 0.092 0.000 2.453 41 S HA 0.015 4.489 4.470 0.007 0.000 0.231 41 S C 0.656 175.313 174.600 0.096 0.000 1.005 41 S CA 0.576 58.818 58.200 0.071 0.000 0.949 41 S CB 0.037 63.251 63.200 0.023 0.000 0.774 41 S HN 0.044 nan 8.310 nan 0.000 0.510 42 K N -0.166 120.319 120.400 0.141 0.000 3.349 42 K HA -0.118 4.206 4.320 0.007 0.000 0.310 42 K C -0.475 176.203 176.600 0.131 0.000 1.267 42 K CA 1.065 57.426 56.287 0.122 0.000 0.920 42 K CB -2.085 30.461 32.500 0.077 0.000 1.240 42 K HN 0.579 nan 8.250 nan 0.000 0.453 43 Q N 0.449 120.367 119.800 0.197 0.000 2.256 43 Q HA 0.398 4.742 4.340 0.007 0.000 0.232 43 Q C 0.923 177.075 176.000 0.254 0.000 0.965 43 Q CA 0.118 56.043 55.803 0.204 0.000 0.908 43 Q CB 1.003 29.835 28.738 0.158 0.000 1.209 43 Q HN 0.381 nan 8.270 nan 0.000 0.489 44 T N -2.151 112.532 114.554 0.215 0.000 2.932 44 T HA 0.641 4.995 4.350 0.007 0.000 0.289 44 T C -1.129 173.799 174.700 0.380 0.000 1.039 44 T CA -0.727 61.471 62.100 0.162 0.000 1.024 44 T CB 1.266 70.187 68.868 0.088 0.000 1.090 44 T HN 0.509 nan 8.240 nan 0.000 0.496 45 Y N 0.520 120.939 120.300 0.198 0.000 2.477 45 Y HA 0.653 5.207 4.550 0.007 0.000 0.347 45 Y C -0.888 175.132 175.900 0.199 0.000 0.981 45 Y CA -0.711 57.635 58.100 0.410 0.000 1.033 45 Y CB 2.272 41.144 38.460 0.687 0.000 1.245 45 Y HN 0.903 nan 8.280 nan 0.000 0.455 46 S N 4.032 119.469 115.700 -0.439 0.000 2.672 46 S HA 0.893 5.367 4.470 0.007 0.000 0.291 46 S C -0.668 173.508 174.600 -0.708 0.000 1.145 46 S CA 0.343 58.236 58.200 -0.511 0.000 1.013 46 S CB 0.659 63.750 63.200 -0.183 0.000 1.017 46 S HN 1.489 nan 8.310 nan 0.000 0.487 47 G N 1.807 110.159 108.800 -0.746 0.000 2.320 47 G HA2 0.375 4.339 3.960 0.007 0.000 0.296 47 G HA3 0.375 4.339 3.960 0.007 0.000 0.296 47 G C -1.758 173.113 174.900 -0.048 0.000 1.306 47 G CA -0.456 44.448 45.100 -0.326 0.000 0.836 47 G HN 0.805 nan 8.290 nan 0.000 0.517 48 V N 2.344 122.305 119.914 0.078 0.000 2.389 48 V HA 0.359 4.484 4.120 0.007 0.000 0.264 48 V C -1.493 174.759 176.094 0.263 0.000 1.049 48 V CA -0.986 61.388 62.300 0.122 0.000 0.932 48 V CB 1.403 33.299 31.823 0.122 0.000 1.011 48 V HN 0.555 nan 8.190 nan 0.000 0.475 49 P HA 0.245 nan 4.420 nan 0.000 0.228 49 P C -0.324 177.278 177.300 0.502 0.000 1.748 49 P CA 0.294 63.577 63.100 0.305 0.000 0.909 49 P CB -0.143 31.493 31.700 -0.107 0.000 1.882 50 I N 1.204 122.027 120.570 0.421 0.000 2.433 50 I HA 0.414 4.588 4.170 0.007 0.000 0.292 50 I C 0.343 176.631 176.117 0.286 0.000 1.001 50 I CA -1.117 60.383 61.300 0.333 0.000 1.119 50 I CB 2.127 40.281 38.000 0.257 0.000 1.289 50 I HN -0.142 nan 8.210 nan 0.000 0.438 51 I N 5.058 125.760 120.570 0.220 0.000 2.406 51 I HA 0.449 4.623 4.170 0.007 0.000 0.290 51 I C 0.426 176.630 176.117 0.145 0.000 0.999 51 I CA -0.660 60.766 61.300 0.211 0.000 1.124 51 I CB 1.976 40.044 38.000 0.113 0.000 1.289 51 I HN 0.597 nan 8.210 nan 0.000 0.441 52 A N 5.056 127.964 122.820 0.147 0.000 2.492 52 A HA 0.597 4.921 4.320 0.007 0.000 0.254 52 A C 0.622 178.266 177.584 0.100 0.000 1.091 52 A CA -0.248 51.846 52.037 0.095 0.000 0.768 52 A CB 0.059 19.103 19.000 0.074 0.000 1.028 52 A HN 0.857 nan 8.150 nan 0.000 0.498 53 A N 3.231 126.102 122.820 0.085 0.000 2.483 53 A HA 0.283 4.607 4.320 0.007 0.000 0.238 53 A C 1.077 178.717 177.584 0.093 0.000 1.070 53 A CA -0.041 52.049 52.037 0.088 0.000 0.770 53 A CB 0.036 19.094 19.000 0.097 0.000 1.008 53 A HN 1.015 nan 8.150 nan 0.000 0.497 54 N N 2.397 121.151 118.700 0.090 0.000 2.530 54 N HA -0.025 4.719 4.740 0.007 0.000 0.216 54 N C -0.189 175.383 175.510 0.104 0.000 1.315 54 N CA 0.309 53.418 53.050 0.099 0.000 0.858 54 N CB -0.480 38.062 38.487 0.092 0.000 1.138 54 N HN 0.670 nan 8.380 nan 0.000 0.473 55 M N 0.944 120.598 119.600 0.091 0.000 2.241 55 M HA 0.014 4.498 4.480 0.007 0.000 0.335 55 M C 1.277 177.590 176.300 0.021 0.000 1.122 55 M CA -0.484 54.845 55.300 0.048 0.000 1.164 55 M CB 0.755 33.391 32.600 0.060 0.000 1.459 55 M HN 0.005 nan 8.290 nan 0.000 0.461 56 D N -0.048 120.286 120.400 -0.111 0.000 2.264 56 D HA -0.140 4.504 4.640 0.007 0.000 0.208 56 D C 1.382 177.552 176.300 -0.216 0.000 0.966 56 D CA 1.659 55.442 54.000 -0.362 0.000 0.864 56 D CB -0.624 39.943 40.800 -0.389 0.000 0.933 56 D HN 0.751 nan 8.370 nan 0.000 0.499 57 T N -2.992 111.480 114.554 -0.137 0.000 3.107 57 T HA 0.255 4.609 4.350 0.007 0.000 0.249 57 T C 1.564 176.299 174.700 0.058 0.000 1.096 57 T CA 0.119 62.201 62.100 -0.030 0.000 1.012 57 T CB 0.382 69.244 68.868 -0.009 0.000 0.977 57 T HN 0.081 nan 8.240 nan 0.000 0.527 58 V N 0.058 120.016 119.914 0.075 0.000 3.177 58 V HA 0.427 4.551 4.120 0.007 0.000 0.219 58 V C 1.957 178.091 176.094 0.068 0.000 1.344 58 V CA 0.332 62.676 62.300 0.073 0.000 1.324 58 V CB -0.319 31.558 31.823 0.089 0.000 1.165 58 V HN 0.475 nan 8.190 nan 0.000 0.510 59 G N 3.090 111.942 108.800 0.087 0.000 3.401 59 G HA2 0.333 4.298 3.960 0.007 0.000 0.251 59 G HA3 0.333 4.298 3.960 0.007 0.000 0.251 59 G C 0.439 175.313 174.900 -0.043 0.000 0.960 59 G CA 0.716 45.841 45.100 0.041 0.000 1.900 59 G HN 0.518 nan 8.290 nan 0.000 0.645 60 T N -2.861 111.680 114.554 -0.022 0.000 2.944 60 T HA 0.483 4.837 4.350 0.007 0.000 0.284 60 T C 0.963 175.566 174.700 -0.161 0.000 1.010 60 T CA -0.753 61.314 62.100 -0.055 0.000 1.025 60 T CB 1.186 70.108 68.868 0.090 0.000 1.079 60 T HN -0.046 nan 8.240 nan 0.000 0.516 61 F N 0.565 120.400 119.950 -0.191 0.000 2.234 61 F HA 0.132 4.664 4.527 0.007 0.000 0.299 61 F C 2.393 178.093 175.800 -0.167 0.000 1.087 61 F CA 0.774 58.438 58.000 -0.560 0.000 1.340 61 F CB -0.997 37.452 39.000 -0.920 0.000 1.031 61 F HN 0.588 nan 8.300 nan 0.000 0.500 62 E N -0.470 119.816 120.200 0.143 0.000 2.077 62 E HA -0.228 4.127 4.350 0.007 0.000 0.193 62 E C 2.115 178.775 176.600 0.099 0.000 0.989 62 E CA 1.151 57.632 56.400 0.136 0.000 0.800 62 E CB -0.483 29.294 29.700 0.129 0.000 0.746 62 E HN 0.219 nan 8.360 nan 0.000 0.452 63 M N 0.618 120.259 119.600 0.068 0.000 2.080 63 M HA -0.121 4.363 4.480 0.007 0.000 0.260 63 M C 2.018 178.353 176.300 0.058 0.000 1.068 63 M CA 1.882 57.208 55.300 0.043 0.000 1.109 63 M CB -0.542 32.073 32.600 0.026 0.000 1.342 63 M HN 0.119 nan 8.290 nan 0.000 0.405 64 A N -0.108 122.746 122.820 0.056 0.000 1.883 64 A HA -0.234 4.090 4.320 0.007 0.000 0.217 64 A C 2.177 179.854 177.584 0.156 0.000 1.186 64 A CA 2.168 54.259 52.037 0.089 0.000 0.624 64 A CB -0.782 18.252 19.000 0.057 0.000 0.822 64 A HN 0.608 nan 8.150 nan 0.000 0.444 65 K N -0.599 119.918 120.400 0.196 0.000 2.113 65 K HA -0.108 4.216 4.320 0.007 0.000 0.208 65 K C 1.825 178.498 176.600 0.121 0.000 1.047 65 K CA 1.545 57.936 56.287 0.172 0.000 0.928 65 K CB -0.315 32.285 32.500 0.167 0.000 0.716 65 K HN 0.369 nan 8.250 nan 0.000 0.446 66 V N 0.822 120.808 119.914 0.121 0.000 2.446 66 V HA -0.151 3.973 4.120 0.007 0.000 0.244 66 V C 2.010 178.248 176.094 0.240 0.000 1.039 66 V CA 1.021 63.410 62.300 0.147 0.000 1.045 66 V CB -0.240 31.644 31.823 0.102 0.000 0.681 66 V HN 0.136 nan 8.190 nan 0.000 0.459 67 L N -0.304 121.030 121.223 0.185 0.000 2.127 67 L HA -0.182 4.162 4.340 0.007 0.000 0.211 67 L C 2.506 179.526 176.870 0.250 0.000 1.089 67 L CA 1.780 56.749 54.840 0.216 0.000 0.757 67 L CB -1.063 41.074 42.059 0.130 0.000 0.899 67 L HN 0.360 nan 8.230 nan 0.000 0.434 68 C N -0.586 118.824 119.300 0.182 0.000 2.413 68 C HA -0.161 4.303 4.460 0.007 0.000 0.277 68 C C 2.652 177.700 174.990 0.097 0.000 1.265 68 C CA 0.451 59.557 59.018 0.148 0.000 1.752 68 C CB -0.805 26.994 27.740 0.097 0.000 1.998 68 C HN 0.441 nan 8.230 nan 0.000 0.489 69 K N 0.462 120.893 120.400 0.051 0.000 2.211 69 K HA -0.028 4.296 4.320 0.007 0.000 0.203 69 K C 1.105 177.524 176.600 -0.300 0.000 1.050 69 K CA 1.234 57.432 56.287 -0.148 0.000 0.945 69 K CB -0.464 31.888 32.500 -0.246 0.000 0.732 69 K HN 0.559 nan 8.250 nan 0.000 0.451 70 F N 0.971 120.946 119.950 0.041 0.000 2.693 70 F HA 0.111 4.643 4.527 0.008 0.000 0.303 70 F C 0.449 176.291 175.800 0.070 0.000 1.097 70 F CA -0.200 57.827 58.000 0.044 0.000 1.330 70 F CB -0.043 38.978 39.000 0.036 0.000 1.067 70 F HN -0.174 nan 8.300 nan 0.000 0.565 71 S N 0.389 116.224 115.700 0.225 0.000 3.635 71 S HA -0.195 4.280 4.470 0.007 0.000 0.328 71 S C 0.052 174.801 174.600 0.249 0.000 1.135 71 S CA -0.005 58.348 58.200 0.254 0.000 0.942 71 S CB -2.050 61.259 63.200 0.181 0.000 0.930 71 S HN 0.148 nan 8.310 nan 0.000 0.512 72 L N 0.027 121.408 121.223 0.262 0.000 2.416 72 L HA 0.778 5.122 4.340 0.007 0.000 0.262 72 L C 0.195 177.217 176.870 0.254 0.000 1.093 72 L CA -0.032 54.953 54.840 0.242 0.000 0.801 72 L CB 0.380 42.560 42.059 0.202 0.000 1.191 72 L HN 0.316 nan 8.230 nan 0.000 0.459 73 F N -0.469 119.548 119.950 0.111 0.000 2.458 73 F HA 0.564 5.095 4.527 0.006 0.000 0.330 73 F C -0.204 175.640 175.800 0.074 0.000 1.082 73 F CA -0.200 57.852 58.000 0.087 0.000 0.995 73 F CB 1.609 40.630 39.000 0.035 0.000 1.170 73 F HN 0.314 nan 8.300 nan 0.000 0.478 74 T N 4.552 119.090 114.554 -0.026 0.000 2.847 74 T HA 0.556 4.910 4.350 0.007 0.000 0.291 74 T C -0.665 174.087 174.700 0.087 0.000 0.998 74 T CA -0.536 61.598 62.100 0.056 0.000 0.967 74 T CB 1.215 70.070 68.868 -0.022 0.000 0.954 74 T HN 0.719 nan 8.240 nan 0.000 0.441 75 A N 3.884 126.835 122.820 0.220 0.000 2.376 75 A HA 0.567 4.892 4.320 0.007 0.000 0.298 75 A C 0.467 178.116 177.584 0.108 0.000 1.271 75 A CA -0.472 51.684 52.037 0.199 0.000 0.926 75 A CB -0.233 18.872 19.000 0.175 0.000 1.141 75 A HN 0.732 nan 8.150 nan 0.000 0.539 76 V N 4.366 124.340 119.914 0.100 0.000 2.715 76 V HA 0.138 4.262 4.120 0.007 0.000 0.299 76 V C 0.932 177.041 176.094 0.024 0.000 1.054 76 V CA -0.231 62.059 62.300 -0.016 0.000 1.077 76 V CB 0.088 31.892 31.823 -0.032 0.000 0.972 76 V HN 1.084 nan 8.190 nan 0.000 0.484 77 H N 3.341 122.383 119.070 -0.047 0.000 2.730 77 H HA 0.249 4.809 4.556 0.007 0.000 0.376 77 H C 0.644 175.922 175.328 -0.084 0.000 1.299 77 H CA -0.570 55.434 56.048 -0.074 0.000 1.447 77 H CB 0.312 30.002 29.762 -0.120 0.000 1.493 77 H HN 0.633 nan 8.280 nan 0.000 0.619 78 K N 0.445 120.856 120.400 0.019 0.000 2.570 78 K HA 0.120 4.444 4.320 0.007 0.000 0.210 78 K C -0.500 175.810 176.600 -0.483 0.000 1.048 78 K CA -0.310 55.846 56.287 -0.218 0.000 1.167 78 K CB 0.003 32.336 32.500 -0.278 0.000 0.892 78 K HN 0.661 nan 8.250 nan 0.000 0.480 79 H N 0.156 119.334 119.070 0.180 0.000 2.575 79 H HA 0.167 4.728 4.556 0.007 0.000 0.256 79 H C -0.975 174.421 175.328 0.114 0.000 1.162 79 H CA -0.476 55.573 56.048 0.002 0.000 0.969 79 H CB -0.018 29.525 29.762 -0.364 0.000 1.796 79 H HN 0.123 nan 8.280 nan 0.000 0.607 80 Y N 1.718 122.172 120.300 0.258 0.000 2.419 80 Y HA 0.235 4.789 4.550 0.007 0.000 0.328 80 Y C 1.114 177.193 175.900 0.299 0.000 1.162 80 Y CA -1.015 57.207 58.100 0.202 0.000 1.174 80 Y CB 1.309 39.730 38.460 -0.065 0.000 1.228 80 Y HN 0.032 nan 8.280 nan 0.000 0.473 81 S N 1.537 117.520 115.700 0.472 0.000 2.632 81 S HA 0.167 4.642 4.470 0.007 0.000 0.267 81 S C 0.912 175.765 174.600 0.421 0.000 1.276 81 S CA -0.707 57.705 58.200 0.353 0.000 0.998 81 S CB 0.866 64.220 63.200 0.257 0.000 0.953 81 S HN 0.716 nan 8.310 nan 0.000 0.547 82 L N 2.300 123.692 121.223 0.282 0.000 2.042 82 L HA -0.036 4.308 4.340 0.007 0.000 0.210 82 L C 2.338 179.358 176.870 0.248 0.000 1.076 82 L CA 1.671 56.657 54.840 0.243 0.000 0.749 82 L CB -0.927 41.198 42.059 0.110 0.000 0.893 82 L HN 0.708 nan 8.230 nan 0.000 0.432 83 V N -0.343 119.683 119.914 0.187 0.000 2.287 83 V HA -0.374 3.750 4.120 0.007 0.000 0.248 83 V C 2.597 178.776 176.094 0.142 0.000 1.053 83 V CA 2.206 64.590 62.300 0.140 0.000 1.027 83 V CB -0.700 31.191 31.823 0.112 0.000 0.646 83 V HN 0.581 nan 8.190 nan 0.000 0.447 84 Q N -1.681 118.226 119.800 0.179 0.000 2.096 84 Q HA -0.274 4.070 4.340 0.007 0.000 0.204 84 Q C 2.112 178.115 176.000 0.004 0.000 0.982 84 Q CA 2.390 58.261 55.803 0.113 0.000 0.850 84 Q CB -0.271 28.587 28.738 0.200 0.000 0.901 84 Q HN 0.739 nan 8.270 nan 0.000 0.422 85 W N 1.217 122.548 121.300 0.052 0.000 2.355 85 W HA -0.187 4.477 4.660 0.007 0.000 0.309 85 W C 2.376 178.861 176.519 -0.057 0.000 1.206 85 W CA 1.285 58.633 57.345 0.004 0.000 1.284 85 W CB -0.157 29.367 29.460 0.108 0.000 1.145 85 W HN 0.206 nan 8.180 nan 0.000 0.502 86 Q N -0.273 119.673 119.800 0.244 0.000 2.135 86 Q HA -0.230 4.114 4.340 0.007 0.000 0.204 86 Q C 2.106 178.118 176.000 0.019 0.000 0.981 86 Q CA 1.416 57.289 55.803 0.116 0.000 0.856 86 Q CB -0.336 28.458 28.738 0.092 0.000 0.902 86 Q HN 0.346 nan 8.270 nan 0.000 0.425 87 E N 0.131 120.325 120.200 -0.010 0.000 2.015 87 E HA -0.177 4.177 4.350 0.007 0.000 0.191 87 E C 1.772 178.282 176.600 -0.151 0.000 0.991 87 E CA 0.870 57.230 56.400 -0.066 0.000 0.802 87 E CB -0.167 29.503 29.700 -0.049 0.000 0.759 87 E HN 0.276 nan 8.360 nan 0.000 0.447 88 F N 1.472 121.150 119.950 -0.454 0.000 2.091 88 F HA -0.252 4.280 4.527 0.007 0.000 0.299 88 F C 2.170 177.731 175.800 -0.397 0.000 1.103 88 F CA 1.895 59.513 58.000 -0.636 0.000 1.228 88 F CB -0.442 37.660 39.000 -1.497 0.000 0.984 88 F HN 0.007 nan 8.300 nan 0.000 0.477 89 A N 0.192 122.844 122.820 -0.281 0.000 1.902 89 A HA -0.026 4.298 4.320 0.007 0.000 0.217 89 A C 2.468 179.904 177.584 -0.248 0.000 1.181 89 A CA 1.581 53.479 52.037 -0.231 0.000 0.623 89 A CB -1.798 17.226 19.000 0.039 0.000 0.818 89 A HN 0.526 nan 8.150 nan 0.000 0.443 90 G N -1.269 107.423 108.800 -0.180 0.000 2.422 90 G HA2 -0.134 3.830 3.960 0.007 0.000 0.218 90 G HA3 -0.134 3.830 3.960 0.007 0.000 0.218 90 G C 1.525 176.317 174.900 -0.181 0.000 1.140 90 G CA 0.839 45.854 45.100 -0.141 0.000 0.775 90 G HN 0.621 nan 8.290 nan 0.000 0.545 91 Q N -0.487 119.160 119.800 -0.253 0.000 2.408 91 Q HA 0.081 4.425 4.340 0.007 0.000 0.205 91 Q C 0.013 175.812 176.000 -0.334 0.000 0.919 91 Q CA 0.245 55.899 55.803 -0.249 0.000 0.932 91 Q CB 0.387 28.993 28.738 -0.220 0.000 1.058 91 Q HN 0.428 nan 8.270 nan 0.000 0.517 92 N N 0.513 118.903 118.700 -0.517 0.000 2.679 92 N HA 0.094 4.838 4.740 0.007 0.000 0.302 92 N C -2.257 172.992 175.510 -0.434 0.000 1.941 92 N CA -0.902 51.809 53.050 -0.565 0.000 0.875 92 N CB 1.085 38.966 38.487 -1.011 0.000 1.278 92 N HN -0.004 nan 8.380 nan 0.000 0.490 93 P HA -0.148 nan 4.420 nan 0.000 0.218 93 P C -0.016 177.207 177.300 -0.127 0.000 1.146 93 P CA 1.322 64.322 63.100 -0.167 0.000 0.813 93 P CB 0.391 32.019 31.700 -0.121 0.000 0.778 94 D N -1.481 118.839 120.400 -0.133 0.000 2.339 94 D HA 0.026 4.670 4.640 0.007 0.000 0.217 94 D C 1.353 177.607 176.300 -0.076 0.000 1.050 94 D CA 0.232 54.174 54.000 -0.096 0.000 0.856 94 D CB -0.342 40.406 40.800 -0.088 0.000 0.922 94 D HN 0.200 nan 8.370 nan 0.000 0.518 95 C N 0.229 119.484 119.300 -0.075 0.000 2.594 95 C HA 0.172 4.637 4.460 0.007 0.000 0.265 95 C C 2.572 177.602 174.990 0.067 0.000 1.351 95 C CA -0.212 58.823 59.018 0.028 0.000 1.744 95 C CB -0.787 27.045 27.740 0.155 0.000 1.890 95 C HN 0.339 nan 8.230 nan 0.000 0.551 96 L N 1.555 122.802 121.223 0.039 0.000 2.291 96 L HA -0.096 4.248 4.340 0.007 0.000 0.214 96 L C 2.779 179.698 176.870 0.082 0.000 1.120 96 L CA 1.418 56.322 54.840 0.107 0.000 0.799 96 L CB -0.616 41.494 42.059 0.085 0.000 0.925 96 L HN 0.543 nan 8.230 nan 0.000 0.446 97 E N -0.024 120.180 120.200 0.006 0.000 2.285 97 E HA -0.173 4.181 4.350 0.007 0.000 0.194 97 E C 0.547 177.172 176.600 0.042 0.000 0.997 97 E CA 0.836 57.245 56.400 0.015 0.000 0.845 97 E CB -0.061 29.577 29.700 -0.103 0.000 0.782 97 E HN 0.611 nan 8.360 nan 0.000 0.491 98 H N 0.122 119.145 119.070 -0.078 0.000 2.476 98 H HA 0.337 4.898 4.556 0.007 0.000 0.256 98 H C -1.239 173.448 175.328 -1.069 0.000 1.321 98 H CA -0.775 55.006 56.048 -0.445 0.000 1.056 98 H CB 0.509 30.204 29.762 -0.111 0.000 1.643 98 H HN 0.015 nan 8.280 nan 0.000 0.541 99 L N 1.420 122.246 121.223 -0.661 0.000 2.408 99 L HA 0.652 4.996 4.340 0.007 0.000 0.268 99 L C -0.789 176.025 176.870 -0.093 0.000 0.986 99 L CA -0.688 53.920 54.840 -0.388 0.000 0.820 99 L CB 1.766 43.865 42.059 0.067 0.000 1.303 99 L HN 0.268 nan 8.230 nan 0.000 0.411 100 A N 2.860 125.747 122.820 0.112 0.000 2.330 100 A HA 0.929 5.253 4.320 0.007 0.000 0.327 100 A C -0.561 177.189 177.584 0.276 0.000 1.155 100 A CA -0.237 51.995 52.037 0.324 0.000 0.803 100 A CB 1.281 20.535 19.000 0.424 0.000 1.208 100 A HN 0.857 nan 8.150 nan 0.000 0.477 101 A N 1.589 124.513 122.820 0.172 0.000 2.327 101 A HA 0.690 5.014 4.320 0.007 0.000 0.283 101 A C 0.345 177.962 177.584 0.053 0.000 1.127 101 A CA -0.229 51.849 52.037 0.068 0.000 0.810 101 A CB 0.292 19.134 19.000 -0.264 0.000 1.066 101 A HN 0.897 nan 8.150 nan 0.000 0.492 102 S N 0.309 116.051 115.700 0.070 0.000 2.578 102 S HA 0.787 5.261 4.470 0.007 0.000 0.301 102 S C -0.231 174.393 174.600 0.040 0.000 1.091 102 S CA -0.545 57.696 58.200 0.067 0.000 1.032 102 S CB 1.587 64.835 63.200 0.080 0.000 1.064 102 S HN 0.998 nan 8.310 nan 0.000 0.508 103 S N 0.405 116.158 115.700 0.087 0.000 2.537 103 S HA 0.704 5.179 4.470 0.007 0.000 0.270 103 S C 0.019 174.700 174.600 0.134 0.000 1.142 103 S CA -0.514 57.756 58.200 0.115 0.000 0.870 103 S CB 0.998 64.328 63.200 0.217 0.000 1.112 103 S HN 0.900 nan 8.310 nan 0.000 0.466 104 G N 0.835 109.663 108.800 0.047 0.000 2.510 104 G HA2 0.399 4.363 3.960 0.007 0.000 0.280 104 G HA3 0.399 4.363 3.960 0.007 0.000 0.280 104 G C 1.088 175.839 174.900 -0.249 0.000 1.386 104 G CA 0.282 45.361 45.100 -0.034 0.000 1.047 104 G HN 1.042 nan 8.290 nan 0.000 0.527 105 T N -2.580 111.712 114.554 -0.437 0.000 3.081 105 T HA 0.250 4.604 4.350 0.007 0.000 0.255 105 T C 1.374 175.775 174.700 -0.497 0.000 1.113 105 T CA 0.522 62.010 62.100 -1.021 0.000 1.082 105 T CB -0.249 68.320 68.868 -0.500 0.000 0.939 105 T HN 0.755 nan 8.240 nan 0.000 0.506 106 G N 0.859 109.556 108.800 -0.172 0.000 2.474 106 G HA2 0.230 4.194 3.960 0.007 0.000 0.233 106 G HA3 0.230 4.194 3.960 0.007 0.000 0.233 106 G C 0.960 175.908 174.900 0.080 0.000 1.278 106 G CA 0.086 45.175 45.100 -0.019 0.000 0.861 106 G HN 0.236 nan 8.290 nan 0.000 0.567 107 S N 0.745 116.508 115.700 0.105 0.000 2.359 107 S HA -0.201 4.273 4.470 0.007 0.000 0.224 107 S C 2.702 177.415 174.600 0.189 0.000 1.035 107 S CA 2.073 60.370 58.200 0.161 0.000 1.018 107 S CB -0.425 62.840 63.200 0.107 0.000 0.876 107 S HN 0.729 nan 8.310 nan 0.000 0.448 108 S N 0.622 116.394 115.700 0.121 0.000 2.370 108 S HA -0.156 4.318 4.470 0.007 0.000 0.226 108 S C 1.545 176.202 174.600 0.094 0.000 1.033 108 S CA 1.898 60.156 58.200 0.097 0.000 1.011 108 S CB -0.879 62.362 63.200 0.067 0.000 0.852 108 S HN 0.579 nan 8.310 nan 0.000 0.457 109 D N 0.263 120.721 120.400 0.096 0.000 2.104 109 D HA -0.078 4.567 4.640 0.007 0.000 0.194 109 D C 1.531 177.926 176.300 0.158 0.000 0.994 109 D CA 1.157 55.209 54.000 0.086 0.000 0.830 109 D CB -0.565 40.273 40.800 0.064 0.000 0.959 109 D HN 0.504 nan 8.370 nan 0.000 0.452 110 F N 1.667 121.703 119.950 0.144 0.000 2.134 110 F HA -0.130 4.401 4.527 0.007 0.000 0.299 110 F C 2.139 178.006 175.800 0.111 0.000 1.097 110 F CA 1.391 59.514 58.000 0.205 0.000 1.264 110 F CB -0.038 39.147 39.000 0.309 0.000 1.001 110 F HN -0.074 nan 8.300 nan 0.000 0.479 111 E N -0.122 120.145 120.200 0.111 0.000 2.038 111 E HA -0.296 4.058 4.350 0.007 0.000 0.195 111 E C 2.206 178.750 176.600 -0.092 0.000 1.000 111 E CA 1.738 58.136 56.400 -0.004 0.000 0.803 111 E CB -0.290 29.459 29.700 0.081 0.000 0.750 111 E HN 0.578 nan 8.360 nan 0.000 0.448 112 Q N 0.348 120.118 119.800 -0.051 0.000 2.077 112 Q HA -0.231 4.113 4.340 0.007 0.000 0.206 112 Q C 2.336 178.231 176.000 -0.174 0.000 0.989 112 Q CA 1.464 57.221 55.803 -0.075 0.000 0.853 112 Q CB -0.245 28.468 28.738 -0.042 0.000 0.907 112 Q HN 0.191 nan 8.270 nan 0.000 0.418 113 L N 1.011 122.108 121.223 -0.210 0.000 1.970 113 L HA -0.243 4.102 4.340 0.007 0.000 0.212 113 L C 2.226 178.863 176.870 -0.390 0.000 1.071 113 L CA 2.085 56.739 54.840 -0.310 0.000 0.751 113 L CB -0.549 41.346 42.059 -0.274 0.000 0.889 113 L HN 0.228 nan 8.230 nan 0.000 0.432 114 E N -1.028 118.918 120.200 -0.423 0.000 2.070 114 E HA -0.323 4.031 4.350 0.007 0.000 0.197 114 E C 2.158 178.655 176.600 -0.172 0.000 1.004 114 E CA 1.860 58.099 56.400 -0.267 0.000 0.805 114 E CB -0.174 29.320 29.700 -0.344 0.000 0.744 114 E HN 0.669 nan 8.360 nan 0.000 0.451 115 Q N 0.042 119.745 119.800 -0.162 0.000 2.077 115 Q HA -0.211 4.133 4.340 0.007 0.000 0.206 115 Q C 2.346 178.250 176.000 -0.160 0.000 0.989 115 Q CA 1.851 57.585 55.803 -0.116 0.000 0.853 115 Q CB -0.195 28.494 28.738 -0.082 0.000 0.907 115 Q HN 0.421 nan 8.270 nan 0.000 0.418 116 I N 0.386 120.791 120.570 -0.275 0.000 2.179 116 I HA -0.301 3.874 4.170 0.007 0.000 0.242 116 I C 2.129 178.052 176.117 -0.323 0.000 1.088 116 I CA 1.144 62.197 61.300 -0.412 0.000 1.357 116 I CB -0.218 37.300 38.000 -0.803 0.000 1.051 116 I HN 0.204 nan 8.210 nan 0.000 0.409 117 L N -0.039 120.983 121.223 -0.335 0.000 2.141 117 L HA -0.169 4.176 4.340 0.007 0.000 0.209 117 L C 2.418 179.237 176.870 -0.086 0.000 1.094 117 L CA 1.218 55.895 54.840 -0.271 0.000 0.763 117 L CB -0.579 41.123 42.059 -0.596 0.000 0.908 117 L HN 0.283 nan 8.230 nan 0.000 0.437 118 E N 0.389 120.555 120.200 -0.057 0.000 2.028 118 E HA -0.180 4.174 4.350 0.007 0.000 0.191 118 E C 2.280 178.879 176.600 -0.002 0.000 0.988 118 E CA 1.218 57.623 56.400 0.008 0.000 0.799 118 E CB -0.097 29.608 29.700 0.007 0.000 0.755 118 E HN 0.464 nan 8.360 nan 0.000 0.447 119 A N 0.710 123.514 122.820 -0.027 0.000 2.067 119 A HA -0.002 4.322 4.320 0.007 0.000 0.217 119 A C 1.204 178.791 177.584 0.005 0.000 1.156 119 A CA 0.569 52.602 52.037 -0.007 0.000 0.683 119 A CB 0.120 19.116 19.000 -0.006 0.000 0.808 119 A HN 0.133 nan 8.150 nan 0.000 0.455 120 I N 0.553 121.118 120.570 -0.008 0.000 2.668 120 I HA 0.187 4.361 4.170 0.007 0.000 0.276 120 I C -2.043 174.090 176.117 0.028 0.000 1.139 120 I CA -1.488 59.826 61.300 0.023 0.000 1.133 120 I CB 1.268 39.303 38.000 0.058 0.000 1.327 120 I HN 0.044 nan 8.210 nan 0.000 0.520 121 P HA -0.156 nan 4.420 nan 0.000 0.222 121 P C 1.028 178.348 177.300 0.033 0.000 1.147 121 P CA 1.252 64.379 63.100 0.044 0.000 0.790 121 P CB 0.428 32.149 31.700 0.034 0.000 0.780 122 Q N -0.304 119.521 119.800 0.041 0.000 2.291 122 Q HA -0.014 4.331 4.340 0.007 0.000 0.206 122 Q C 0.753 176.805 176.000 0.087 0.000 0.976 122 Q CA 0.553 56.386 55.803 0.050 0.000 0.875 122 Q CB -0.851 27.916 28.738 0.050 0.000 0.927 122 Q HN 0.140 nan 8.270 nan 0.000 0.450 123 V N 1.955 121.931 119.914 0.103 0.000 2.405 123 V HA 0.059 4.183 4.120 0.007 0.000 0.264 123 V C 0.785 176.960 176.094 0.136 0.000 1.048 123 V CA 0.148 62.537 62.300 0.149 0.000 0.966 123 V CB 1.009 32.894 31.823 0.103 0.000 1.015 123 V HN 0.132 nan 8.190 nan 0.000 0.477 124 K N 4.133 124.641 120.400 0.179 0.000 2.413 124 K HA 0.283 4.607 4.320 0.007 0.000 0.204 124 K C -0.697 175.886 176.600 -0.028 0.000 1.041 124 K CA 0.114 56.374 56.287 -0.044 0.000 1.082 124 K CB 0.607 33.053 32.500 -0.089 0.000 0.871 124 K HN 0.621 nan 8.250 nan 0.000 0.535 125 Y N -0.134 120.268 120.300 0.170 0.000 2.499 125 Y HA 0.504 5.058 4.550 0.007 0.000 0.347 125 Y C 0.045 175.997 175.900 0.086 0.000 0.987 125 Y CA -1.032 57.157 58.100 0.148 0.000 1.044 125 Y CB 1.930 40.574 38.460 0.306 0.000 1.245 125 Y HN -0.230 nan 8.280 nan 0.000 0.461 126 I N 2.495 123.155 120.570 0.149 0.000 2.466 126 I HA 0.315 4.489 4.170 0.007 0.000 0.289 126 I C -1.120 175.037 176.117 0.066 0.000 1.026 126 I CA -0.657 60.667 61.300 0.040 0.000 1.078 126 I CB 1.750 39.704 38.000 -0.077 0.000 1.249 126 I HN 0.572 nan 8.210 nan 0.000 0.429 127 C N 8.232 127.582 119.300 0.084 0.000 2.225 127 C HA 0.540 5.005 4.460 0.007 0.000 0.323 127 C C -0.085 174.978 174.990 0.122 0.000 1.164 127 C CA -0.541 58.527 59.018 0.084 0.000 1.565 127 C CB -0.915 26.878 27.740 0.089 0.000 2.124 127 C HN 0.643 nan 8.230 nan 0.000 0.461 128 L N 5.505 126.830 121.223 0.171 0.000 2.257 128 L HA 0.478 4.822 4.340 0.007 0.000 0.290 128 L C -0.441 176.618 176.870 0.315 0.000 1.044 128 L CA 0.228 55.256 54.840 0.314 0.000 0.810 128 L CB 0.951 43.255 42.059 0.408 0.000 1.193 128 L HN 0.636 nan 8.230 nan 0.000 0.425 129 D N 3.361 123.875 120.400 0.192 0.000 2.686 129 D HA 0.525 5.169 4.640 0.007 0.000 0.249 129 D C -1.012 175.225 176.300 -0.104 0.000 1.260 129 D CA -0.311 53.701 54.000 0.020 0.000 0.910 129 D CB 2.001 42.819 40.800 0.030 0.000 1.323 129 D HN 0.245 nan 8.370 nan 0.000 0.561 130 V N 1.004 120.727 119.914 -0.320 0.000 3.040 130 V HA 0.879 5.003 4.120 0.007 0.000 0.312 130 V C 1.145 177.090 176.094 -0.248 0.000 1.115 130 V CA -0.155 61.956 62.300 -0.315 0.000 0.998 130 V CB 1.228 32.763 31.823 -0.481 0.000 1.042 130 V HN 0.516 nan 8.190 nan 0.000 0.433 131 A N 1.736 124.466 122.820 -0.150 0.000 1.933 131 A HA -0.008 4.317 4.320 0.007 0.000 0.218 131 A C 1.200 178.736 177.584 -0.080 0.000 1.175 131 A CA 2.143 54.126 52.037 -0.089 0.000 0.628 131 A CB -0.715 18.254 19.000 -0.052 0.000 0.814 131 A HN 1.091 nan 8.150 nan 0.000 0.444 132 N N -0.448 118.189 118.700 -0.105 0.000 2.626 132 N HA 0.392 5.136 4.740 0.007 0.000 0.242 132 N C 0.545 176.005 175.510 -0.083 0.000 1.005 132 N CA 0.288 53.329 53.050 -0.015 0.000 0.905 132 N CB 0.898 39.403 38.487 0.031 0.000 1.128 132 N HN 0.051 nan 8.380 nan 0.000 0.512 133 G N 1.028 109.761 108.800 -0.112 0.000 2.848 133 G HA2 -0.109 3.855 3.960 0.007 0.000 0.208 133 G HA3 -0.109 3.855 3.960 0.007 0.000 0.208 133 G C 0.283 175.182 174.900 -0.002 0.000 1.152 133 G CA 0.375 45.359 45.100 -0.194 0.000 0.789 133 G HN 0.595 nan 8.290 nan 0.000 0.531 134 Y N 1.280 121.616 120.300 0.060 0.000 2.466 134 Y HA 0.164 4.718 4.550 0.007 0.000 0.272 134 Y C 1.743 177.704 175.900 0.103 0.000 1.169 134 Y CA -0.085 58.062 58.100 0.078 0.000 1.285 134 Y CB 0.370 38.850 38.460 0.034 0.000 1.078 134 Y HN 0.190 nan 8.280 nan 0.000 0.523 135 S N -0.219 115.635 115.700 0.257 0.000 2.545 135 S HA 0.054 4.528 4.470 0.007 0.000 0.275 135 S C 1.117 175.853 174.600 0.227 0.000 1.299 135 S CA -0.617 57.717 58.200 0.224 0.000 1.048 135 S CB 1.693 65.023 63.200 0.216 0.000 0.938 135 S HN 0.493 nan 8.310 nan 0.000 0.496 136 E N 1.389 121.691 120.200 0.170 0.000 2.097 136 E HA -0.328 4.026 4.350 0.007 0.000 0.196 136 E C 1.778 178.469 176.600 0.151 0.000 1.000 136 E CA 1.688 58.166 56.400 0.129 0.000 0.804 136 E CB -0.311 29.448 29.700 0.098 0.000 0.740 136 E HN 0.929 nan 8.360 nan 0.000 0.454 137 H N -0.697 118.431 119.070 0.097 0.000 2.319 137 H HA -0.212 4.349 4.556 0.007 0.000 0.297 137 H C 2.026 177.455 175.328 0.168 0.000 1.097 137 H CA 1.957 58.066 56.048 0.101 0.000 1.285 137 H CB -0.323 29.488 29.762 0.080 0.000 1.368 137 H HN 0.318 nan 8.280 nan 0.000 0.495 138 F N 1.270 121.250 119.950 0.051 0.000 2.102 138 F HA -0.165 4.366 4.527 0.008 0.000 0.298 138 F C 2.541 178.364 175.800 0.039 0.000 1.105 138 F CA 1.225 59.240 58.000 0.024 0.000 1.239 138 F CB -0.853 38.181 39.000 0.058 0.000 0.991 138 F HN -0.036 nan 8.300 nan 0.000 0.474 139 V N 0.618 120.501 119.914 -0.051 0.000 2.282 139 V HA -0.314 3.810 4.120 0.007 0.000 0.249 139 V C 2.480 178.469 176.094 -0.175 0.000 1.057 139 V CA 2.286 64.491 62.300 -0.158 0.000 1.032 139 V CB -0.669 31.129 31.823 -0.041 0.000 0.645 139 V HN 0.290 nan 8.190 nan 0.000 0.447 140 E N -0.756 119.379 120.200 -0.107 0.000 2.106 140 E HA -0.190 4.164 4.350 0.007 0.000 0.192 140 E C 1.976 178.487 176.600 -0.148 0.000 0.984 140 E CA 1.105 57.438 56.400 -0.112 0.000 0.806 140 E CB -0.432 29.226 29.700 -0.070 0.000 0.750 140 E HN 0.625 nan 8.360 nan 0.000 0.458 141 F N 1.451 121.201 119.950 -0.334 0.000 2.126 141 F HA -0.211 4.321 4.527 0.007 0.000 0.299 141 F C 2.215 177.833 175.800 -0.303 0.000 1.096 141 F CA 0.921 58.724 58.000 -0.327 0.000 1.255 141 F CB -0.227 38.594 39.000 -0.297 0.000 0.997 141 F HN -0.201 nan 8.300 nan 0.000 0.479 142 V N 0.465 120.144 119.914 -0.391 0.000 2.295 142 V HA -0.319 3.806 4.120 0.007 0.000 0.246 142 V C 2.372 178.283 176.094 -0.305 0.000 1.049 142 V CA 2.210 64.265 62.300 -0.409 0.000 1.024 142 V CB -0.676 30.876 31.823 -0.451 0.000 0.648 142 V HN 0.260 nan 8.190 nan 0.000 0.447 143 K N -0.117 120.132 120.400 -0.251 0.000 2.032 143 K HA -0.221 4.103 4.320 0.007 0.000 0.209 143 K C 1.940 178.413 176.600 -0.211 0.000 1.048 143 K CA 1.921 58.095 56.287 -0.188 0.000 0.927 143 K CB -0.392 32.019 32.500 -0.149 0.000 0.712 143 K HN 0.437 nan 8.250 nan 0.000 0.441 144 D N 0.363 120.595 120.400 -0.279 0.000 2.123 144 D HA -0.136 4.508 4.640 0.007 0.000 0.196 144 D C 1.931 178.036 176.300 -0.325 0.000 0.992 144 D CA 1.016 54.821 54.000 -0.324 0.000 0.833 144 D CB -0.242 40.297 40.800 -0.435 0.000 0.954 144 D HN -0.030 nan 8.370 nan 0.000 0.455 145 V N 0.804 120.493 119.914 -0.375 0.000 2.453 145 V HA -0.177 3.947 4.120 0.007 0.000 0.247 145 V C 2.421 178.488 176.094 -0.046 0.000 1.048 145 V CA 1.149 63.359 62.300 -0.151 0.000 1.049 145 V CB -0.372 31.328 31.823 -0.204 0.000 0.672 145 V HN 0.035 nan 8.190 nan 0.000 0.457 146 R N 1.176 121.614 120.500 -0.103 0.000 2.091 146 R HA -0.154 4.190 4.340 0.007 0.000 0.238 146 R C 2.132 178.397 176.300 -0.058 0.000 1.136 146 R CA 1.766 57.835 56.100 -0.052 0.000 0.959 146 R CB -0.591 29.667 30.300 -0.070 0.000 0.856 146 R HN 0.447 nan 8.270 nan 0.000 0.437 147 K N -0.541 119.796 120.400 -0.106 0.000 2.032 147 K HA -0.178 4.146 4.320 0.007 0.000 0.209 147 K C 2.201 178.704 176.600 -0.162 0.000 1.048 147 K CA 1.784 58.001 56.287 -0.118 0.000 0.927 147 K CB -0.199 32.221 32.500 -0.135 0.000 0.712 147 K HN -0.016 nan 8.250 nan 0.000 0.441 148 R N 0.194 120.547 120.500 -0.244 0.000 2.092 148 R HA -0.035 4.309 4.340 0.007 0.000 0.231 148 R C -0.087 175.787 176.300 -0.711 0.000 1.119 148 R CA 1.358 57.156 56.100 -0.504 0.000 0.970 148 R CB 0.123 30.061 30.300 -0.603 0.000 0.864 148 R HN 0.009 nan 8.270 nan 0.000 0.440 149 F N 0.810 120.732 119.950 -0.048 0.000 2.531 149 F HA 0.401 4.932 4.527 0.007 0.000 0.333 149 F C -1.707 174.121 175.800 0.048 0.000 1.292 149 F CA -2.598 55.387 58.000 -0.025 0.000 1.184 149 F CB 1.916 40.778 39.000 -0.231 0.000 1.426 149 F HN -0.003 nan 8.300 nan 0.000 0.559 150 P HA -0.165 nan 4.420 nan 0.000 0.220 150 P C 0.928 178.291 177.300 0.105 0.000 1.148 150 P CA 1.386 64.538 63.100 0.086 0.000 0.803 150 P CB 0.448 32.172 31.700 0.040 0.000 0.782 151 Q N -1.458 118.433 119.800 0.152 0.000 2.384 151 Q HA 0.042 4.386 4.340 0.007 0.000 0.207 151 Q C 0.291 176.293 176.000 0.004 0.000 0.904 151 Q CA 0.404 56.248 55.803 0.068 0.000 0.933 151 Q CB -0.561 28.194 28.738 0.029 0.000 1.077 151 Q HN 0.514 nan 8.270 nan 0.000 0.522 152 H N 0.490 119.562 119.070 0.004 0.000 2.582 152 H HA 0.211 4.771 4.556 0.007 0.000 0.345 152 H C -0.150 175.083 175.328 -0.159 0.000 1.104 152 H CA 0.222 56.215 56.048 -0.091 0.000 1.390 152 H CB 0.839 30.542 29.762 -0.098 0.000 1.461 152 H HN -0.193 nan 8.280 nan 0.000 0.551 153 T N 4.434 118.843 114.554 -0.243 0.000 2.814 153 T HA 0.288 4.642 4.350 0.007 0.000 0.297 153 T C 0.548 175.113 174.700 -0.224 0.000 0.956 153 T CA -0.241 61.629 62.100 -0.383 0.000 1.123 153 T CB 0.013 68.350 68.868 -0.884 0.000 0.902 153 T HN 0.346 nan 8.240 nan 0.000 0.528 154 I N 4.188 124.653 120.570 -0.174 0.000 2.362 154 I HA 0.334 4.508 4.170 0.007 0.000 0.289 154 I C 0.131 176.172 176.117 -0.125 0.000 0.994 154 I CA -0.639 60.602 61.300 -0.098 0.000 1.158 154 I CB 1.341 39.304 38.000 -0.062 0.000 1.315 154 I HN 0.430 nan 8.210 nan 0.000 0.451 155 M N 5.961 125.504 119.600 -0.095 0.000 2.233 155 M HA 0.683 5.167 4.480 0.007 0.000 0.355 155 M C -0.228 176.078 176.300 0.010 0.000 1.191 155 M CA -0.234 55.008 55.300 -0.097 0.000 1.101 155 M CB 1.647 34.161 32.600 -0.143 0.000 1.592 155 M HN 0.658 nan 8.290 nan 0.000 0.461 156 A N 2.144 124.992 122.820 0.047 0.000 2.427 156 A HA 0.965 5.289 4.320 0.007 0.000 0.298 156 A C -0.520 177.188 177.584 0.206 0.000 1.036 156 A CA -0.395 51.764 52.037 0.203 0.000 0.701 156 A CB 1.641 20.732 19.000 0.152 0.000 1.250 156 A HN 0.961 nan 8.150 nan 0.000 0.412 157 G N 0.761 109.697 108.800 0.226 0.000 2.548 157 G HA2 0.546 4.510 3.960 0.007 0.000 0.301 157 G HA3 0.546 4.510 3.960 0.007 0.000 0.301 157 G C -1.947 172.826 174.900 -0.212 0.000 1.349 157 G CA -0.713 44.406 45.100 0.032 0.000 0.792 157 G HN 0.675 nan 8.290 nan 0.000 0.481 158 N N -0.881 117.697 118.700 -0.202 0.000 2.319 158 N HA 0.783 5.527 4.740 0.007 0.000 0.305 158 N C -0.157 175.303 175.510 -0.083 0.000 1.103 158 N CA -0.365 52.632 53.050 -0.088 0.000 0.815 158 N CB 2.239 40.699 38.487 -0.045 0.000 1.288 158 N HN 0.927 nan 8.380 nan 0.000 0.493 159 V N -1.907 117.957 119.914 -0.083 0.000 3.160 159 V HA 0.735 4.859 4.120 0.007 0.000 0.310 159 V C 0.180 176.257 176.094 -0.028 0.000 1.181 159 V CA -0.808 61.419 62.300 -0.123 0.000 1.047 159 V CB 1.672 33.235 31.823 -0.433 0.000 1.068 159 V HN 0.426 nan 8.190 nan 0.000 0.441 160 V N -2.348 117.582 119.914 0.025 0.000 3.382 160 V HA 0.480 4.604 4.120 0.007 0.000 0.296 160 V C 0.433 176.314 176.094 -0.354 0.000 1.529 160 V CA 0.736 62.934 62.300 -0.171 0.000 1.048 160 V CB -0.417 31.274 31.823 -0.221 0.000 0.878 160 V HN 1.323 nan 8.190 nan 0.000 0.442 161 T N -3.636 110.834 114.554 -0.141 0.000 2.906 161 T HA 0.679 5.034 4.350 0.007 0.000 0.295 161 T C 1.140 175.799 174.700 -0.068 0.000 1.075 161 T CA 0.206 62.225 62.100 -0.135 0.000 1.005 161 T CB 1.562 70.411 68.868 -0.033 0.000 1.136 161 T HN 0.290 nan 8.240 nan 0.000 0.498 162 G N 0.874 109.643 108.800 -0.051 0.000 2.418 162 G HA2 -0.198 3.766 3.960 0.007 0.000 0.217 162 G HA3 -0.198 3.766 3.960 0.007 0.000 0.217 162 G C 1.341 176.226 174.900 -0.024 0.000 1.158 162 G CA 1.042 46.119 45.100 -0.039 0.000 0.771 162 G HN 0.929 nan 8.290 nan 0.000 0.545 163 E N 0.338 120.540 120.200 0.003 0.000 2.110 163 E HA -0.141 4.213 4.350 0.007 0.000 0.193 163 E C 2.275 178.869 176.600 -0.010 0.000 0.988 163 E CA 1.237 57.644 56.400 0.013 0.000 0.804 163 E CB -0.532 29.194 29.700 0.043 0.000 0.745 163 E HN 0.361 nan 8.360 nan 0.000 0.458 164 M N 0.869 120.446 119.600 -0.038 0.000 2.200 164 M HA -0.034 4.450 4.480 0.007 0.000 0.265 164 M C 2.234 178.454 176.300 -0.134 0.000 1.066 164 M CA 0.800 56.013 55.300 -0.145 0.000 1.127 164 M CB -0.197 32.123 32.600 -0.467 0.000 1.379 164 M HN 0.007 nan 8.290 nan 0.000 0.420 165 V N 0.118 119.964 119.914 -0.112 0.000 2.287 165 V HA -0.319 3.805 4.120 0.007 0.000 0.248 165 V C 2.117 178.181 176.094 -0.051 0.000 1.053 165 V CA 2.213 64.465 62.300 -0.081 0.000 1.027 165 V CB -0.838 30.941 31.823 -0.074 0.000 0.646 165 V HN 0.496 nan 8.190 nan 0.000 0.447 166 E N -0.226 119.950 120.200 -0.040 0.000 2.049 166 E HA -0.304 4.050 4.350 0.007 0.000 0.198 166 E C 2.318 178.903 176.600 -0.024 0.000 1.007 166 E CA 1.733 58.120 56.400 -0.023 0.000 0.809 166 E CB -0.207 29.485 29.700 -0.013 0.000 0.749 166 E HN 0.685 nan 8.360 nan 0.000 0.450 167 E N 0.528 120.711 120.200 -0.030 0.000 2.118 167 E HA -0.209 4.145 4.350 0.007 0.000 0.195 167 E C 2.084 178.658 176.600 -0.042 0.000 0.992 167 E CA 0.820 57.202 56.400 -0.029 0.000 0.804 167 E CB 0.013 29.699 29.700 -0.023 0.000 0.741 167 E HN 0.219 nan 8.360 nan 0.000 0.458 168 L N 0.315 121.507 121.223 -0.051 0.000 2.056 168 L HA -0.149 4.195 4.340 0.007 0.000 0.207 168 L C 2.473 179.311 176.870 -0.052 0.000 1.078 168 L CA 0.728 55.531 54.840 -0.062 0.000 0.749 168 L CB -0.279 41.754 42.059 -0.043 0.000 0.901 168 L HN 0.229 nan 8.230 nan 0.000 0.433 169 I N -0.161 120.392 120.570 -0.029 0.000 2.179 169 I HA -0.316 3.858 4.170 0.007 0.000 0.242 169 I C 2.350 178.459 176.117 -0.013 0.000 1.088 169 I CA 1.390 62.685 61.300 -0.010 0.000 1.357 169 I CB -0.214 37.792 38.000 0.010 0.000 1.051 169 I HN 0.195 nan 8.210 nan 0.000 0.409 170 L N -0.338 120.874 121.223 -0.017 0.000 2.201 170 L HA -0.140 4.204 4.340 0.007 0.000 0.212 170 L C 2.330 179.182 176.870 -0.031 0.000 1.105 170 L CA 0.870 55.700 54.840 -0.017 0.000 0.775 170 L CB -0.501 41.550 42.059 -0.014 0.000 0.913 170 L HN 0.135 nan 8.230 nan 0.000 0.440 171 S N -0.503 115.167 115.700 -0.050 0.000 2.607 171 S HA 0.107 4.582 4.470 0.007 0.000 0.224 171 S C 1.478 176.029 174.600 -0.082 0.000 0.969 171 S CA 0.860 59.016 58.200 -0.074 0.000 0.927 171 S CB 0.286 63.424 63.200 -0.104 0.000 0.772 171 S HN 0.695 nan 8.310 nan 0.000 0.533 172 G N 0.478 109.242 108.800 -0.060 0.000 2.260 172 G HA2 -0.063 3.902 3.960 0.007 0.000 0.179 172 G HA3 -0.063 3.902 3.960 0.007 0.000 0.179 172 G C 0.125 174.996 174.900 -0.047 0.000 1.002 172 G CA -0.314 44.756 45.100 -0.050 0.000 0.677 172 G HN 0.721 nan 8.290 nan 0.000 0.486 173 A N 0.658 123.443 122.820 -0.059 0.000 2.440 173 A HA 0.552 4.876 4.320 0.007 0.000 0.251 173 A C 1.113 178.688 177.584 -0.016 0.000 1.089 173 A CA 0.822 52.828 52.037 -0.051 0.000 0.779 173 A CB 0.308 19.276 19.000 -0.054 0.000 1.022 173 A HN 0.202 nan 8.150 nan 0.000 0.492 174 D N 1.177 121.557 120.400 -0.034 0.000 2.162 174 D HA 0.074 4.718 4.640 0.007 0.000 0.205 174 D C 0.175 176.505 176.300 0.050 0.000 0.964 174 D CA 1.470 55.478 54.000 0.014 0.000 0.847 174 D CB 0.176 40.908 40.800 -0.114 0.000 0.988 174 D HN 0.579 nan 8.370 nan 0.000 0.480 175 I N 1.869 122.408 120.570 -0.052 0.000 2.478 175 I HA 0.188 4.362 4.170 0.007 0.000 0.287 175 I C -0.823 175.271 176.117 -0.039 0.000 1.042 175 I CA -0.728 60.547 61.300 -0.042 0.000 1.067 175 I CB 2.658 40.518 38.000 -0.233 0.000 1.233 175 I HN -0.274 nan 8.210 nan 0.000 0.431 176 I N 5.501 126.071 120.570 0.001 0.000 2.336 176 I HA 0.309 4.483 4.170 0.007 0.000 0.292 176 I C 0.264 176.375 176.117 -0.011 0.000 0.991 176 I CA -0.864 60.433 61.300 -0.005 0.000 1.227 176 I CB 1.170 39.162 38.000 -0.012 0.000 1.366 176 I HN 0.499 nan 8.210 nan 0.000 0.466 177 K N 4.855 125.248 120.400 -0.011 0.000 2.349 177 K HA 0.422 4.746 4.320 0.007 0.000 0.288 177 K C -0.679 175.912 176.600 -0.015 0.000 1.058 177 K CA -0.268 56.011 56.287 -0.014 0.000 0.953 177 K CB 1.107 33.599 32.500 -0.014 0.000 0.997 177 K HN 0.311 nan 8.250 nan 0.000 0.477 178 V N 2.215 122.126 119.914 -0.006 0.000 2.384 178 V HA 0.713 4.837 4.120 0.007 0.000 0.287 178 V C 0.191 176.288 176.094 0.005 0.000 1.020 178 V CA -0.623 61.669 62.300 -0.013 0.000 0.850 178 V CB 1.349 33.163 31.823 -0.015 0.000 0.987 178 V HN 0.978 nan 8.190 nan 0.000 0.436 179 G N 5.024 113.825 108.800 0.003 0.000 2.196 179 G HA2 0.266 4.230 3.960 0.007 0.000 0.215 179 G HA3 0.266 4.230 3.960 0.007 0.000 0.215 179 G C -1.475 173.440 174.900 0.026 0.000 1.640 179 G CA -0.803 44.308 45.100 0.018 0.000 0.946 179 G HN 0.582 nan 8.290 nan 0.000 0.710 180 I N 2.415 123.010 120.570 0.042 0.000 2.476 180 I HA 0.555 4.729 4.170 0.007 0.000 0.281 180 I C 1.094 177.235 176.117 0.039 0.000 1.040 180 I CA 0.378 61.705 61.300 0.044 0.000 1.094 180 I CB 1.698 39.739 38.000 0.068 0.000 1.219 180 I HN 1.638 nan 8.210 nan 0.000 0.450 181 G N 6.446 115.261 108.800 0.024 0.000 2.175 181 G HA2 -0.167 3.797 3.960 0.007 0.000 0.244 181 G HA3 -0.167 3.797 3.960 0.007 0.000 0.244 181 G C -1.250 173.658 174.900 0.014 0.000 0.982 181 G CA 0.127 45.236 45.100 0.016 0.000 0.641 181 G HN 0.523 nan 8.290 nan 0.000 0.527 182 P HA 0.206 nan 4.420 nan 0.000 0.240 182 P C 1.370 178.695 177.300 0.043 0.000 1.190 182 P CA 1.150 64.259 63.100 0.015 0.000 0.781 182 P CB -0.078 31.622 31.700 0.002 0.000 0.931 183 G N 1.024 109.854 108.800 0.049 0.000 2.554 183 G HA2 0.147 4.111 3.960 0.007 0.000 0.238 183 G HA3 0.147 4.111 3.960 0.007 0.000 0.238 183 G C 1.217 176.165 174.900 0.080 0.000 1.259 183 G CA 0.281 45.425 45.100 0.074 0.000 0.843 183 G HN 0.200 nan 8.290 nan 0.000 0.582 184 S N -0.372 115.404 115.700 0.127 0.000 2.423 184 S HA -0.147 4.327 4.470 0.007 0.000 0.231 184 S C 1.636 176.304 174.600 0.114 0.000 1.014 184 S CA 1.414 59.699 58.200 0.141 0.000 0.965 184 S CB -0.182 63.140 63.200 0.204 0.000 0.785 184 S HN 1.253 nan 8.310 nan 0.000 0.495 185 V N -1.815 118.136 119.914 0.062 0.000 3.085 185 V HA 0.477 4.601 4.120 0.007 0.000 0.345 185 V C 0.448 176.514 176.094 -0.047 0.000 1.397 185 V CA -1.030 61.245 62.300 -0.041 0.000 1.165 185 V CB -1.106 30.570 31.823 -0.245 0.000 1.153 185 V HN 0.541 nan 8.190 nan 0.000 0.495 186 C N 2.407 121.700 119.300 -0.010 0.000 2.388 186 C HA 0.684 5.148 4.460 0.007 0.000 0.362 186 C C 1.746 176.732 174.990 -0.006 0.000 1.266 186 C CA 0.878 59.890 59.018 -0.010 0.000 2.028 186 C CB 1.012 28.755 27.740 0.004 0.000 2.440 186 C HN 0.785 nan 8.230 nan 0.000 0.547 187 T N 0.595 115.142 114.554 -0.012 0.000 3.145 187 T HA 0.075 4.429 4.350 0.007 0.000 0.281 187 T C 1.216 175.909 174.700 -0.012 0.000 1.003 187 T CA 0.431 62.524 62.100 -0.011 0.000 0.901 187 T CB -0.218 68.641 68.868 -0.015 0.000 1.112 187 T HN 0.682 nan 8.240 nan 0.000 0.535 188 T N 2.784 117.332 114.554 -0.010 0.000 2.649 188 T HA -0.204 4.150 4.350 0.007 0.000 0.268 188 T C 2.019 176.712 174.700 -0.012 0.000 1.036 188 T CA 1.914 64.008 62.100 -0.011 0.000 1.157 188 T CB -0.245 68.620 68.868 -0.006 0.000 0.861 188 T HN 0.465 nan 8.240 nan 0.000 0.445 189 R N 0.590 121.084 120.500 -0.010 0.000 2.096 189 R HA -0.025 4.319 4.340 0.007 0.000 0.235 189 R C 2.534 178.824 176.300 -0.017 0.000 1.127 189 R CA 1.313 57.404 56.100 -0.014 0.000 0.968 189 R CB -0.093 30.198 30.300 -0.015 0.000 0.861 189 R HN 0.370 nan 8.270 nan 0.000 0.440 190 K N -0.044 120.347 120.400 -0.015 0.000 2.116 190 K HA -0.004 4.320 4.320 0.007 0.000 0.203 190 K C 1.876 178.465 176.600 -0.017 0.000 1.052 190 K CA 0.753 57.030 56.287 -0.016 0.000 0.952 190 K CB 0.217 32.709 32.500 -0.014 0.000 0.729 190 K HN -0.099 nan 8.250 nan 0.000 0.446 191 K N 0.026 120.416 120.400 -0.017 0.000 2.167 191 K HA -0.010 4.314 4.320 0.007 0.000 0.203 191 K C 1.966 178.555 176.600 -0.019 0.000 1.052 191 K CA 1.655 57.931 56.287 -0.018 0.000 0.956 191 K CB 0.186 32.675 32.500 -0.018 0.000 0.735 191 K HN 0.381 nan 8.250 nan 0.000 0.451 192 T N -5.271 109.271 114.554 -0.020 0.000 2.966 192 T HA 0.231 4.585 4.350 0.007 0.000 0.254 192 T C 1.327 176.012 174.700 -0.024 0.000 0.961 192 T CA 0.772 62.859 62.100 -0.022 0.000 0.915 192 T CB 0.655 69.510 68.868 -0.022 0.000 1.186 192 T HN 0.209 nan 8.240 nan 0.000 0.505 193 G N 1.192 109.978 108.800 -0.023 0.000 2.162 193 G HA2 -0.217 3.747 3.960 0.007 0.000 0.260 193 G HA3 -0.217 3.747 3.960 0.007 0.000 0.260 193 G C 0.034 174.917 174.900 -0.028 0.000 0.976 193 G CA 0.151 45.235 45.100 -0.026 0.000 0.655 193 G HN 0.820 nan 8.290 nan 0.000 0.533 194 V N 0.329 120.228 119.914 -0.024 0.000 2.481 194 V HA 0.869 4.993 4.120 0.007 0.000 0.286 194 V C 0.921 177.012 176.094 -0.004 0.000 1.042 194 V CA 0.840 63.127 62.300 -0.021 0.000 0.928 194 V CB 1.163 32.968 31.823 -0.029 0.000 0.986 194 V HN 1.545 nan 8.190 nan 0.000 0.462 195 G N 3.255 112.066 108.800 0.017 0.000 2.367 195 G HA2 0.384 4.348 3.960 0.007 0.000 0.272 195 G HA3 0.384 4.348 3.960 0.007 0.000 0.272 195 G C -2.073 172.910 174.900 0.137 0.000 1.271 195 G CA -0.419 44.718 45.100 0.062 0.000 0.893 195 G HN 0.600 nan 8.290 nan 0.000 0.485 196 Y N 0.205 120.479 120.300 -0.043 0.000 2.409 196 Y HA 0.487 5.042 4.550 0.007 0.000 0.321 196 Y C -2.469 173.386 175.900 -0.074 0.000 1.209 196 Y CA -1.006 57.065 58.100 -0.048 0.000 1.086 196 Y CB 2.555 40.999 38.460 -0.026 0.000 1.320 196 Y HN 0.537 nan 8.280 nan 0.000 0.440 197 P HA 0.064 nan 4.420 nan 0.000 0.268 197 P C -0.048 177.231 177.300 -0.034 0.000 1.204 197 P CA 0.145 63.190 63.100 -0.091 0.000 0.768 197 P CB 1.208 32.809 31.700 -0.166 0.000 0.842 198 Q N 2.895 122.579 119.800 -0.193 0.000 2.167 198 Q HA -0.120 4.224 4.340 0.007 0.000 0.202 198 Q C 1.494 177.318 176.000 -0.294 0.000 0.970 198 Q CA 1.438 57.089 55.803 -0.253 0.000 0.855 198 Q CB -0.864 27.601 28.738 -0.454 0.000 0.911 198 Q HN 0.384 nan 8.270 nan 0.000 0.438 199 L N -0.428 120.546 121.223 -0.414 0.000 2.056 199 L HA -0.055 4.289 4.340 0.007 0.000 0.207 199 L C 2.046 178.875 176.870 -0.068 0.000 1.078 199 L CA 1.893 56.577 54.840 -0.261 0.000 0.749 199 L CB -0.799 41.085 42.059 -0.292 0.000 0.901 199 L HN 0.108 nan 8.230 nan 0.000 0.433 200 S N -0.107 115.574 115.700 -0.031 0.000 2.368 200 S HA -0.160 4.314 4.470 0.007 0.000 0.225 200 S C 2.114 176.798 174.600 0.140 0.000 1.030 200 S CA 1.088 59.336 58.200 0.080 0.000 0.999 200 S CB -0.649 62.617 63.200 0.110 0.000 0.844 200 S HN 0.663 nan 8.310 nan 0.000 0.459 201 A N 1.285 124.198 122.820 0.156 0.000 1.883 201 A HA -0.101 4.223 4.320 0.007 0.000 0.217 201 A C 2.366 179.938 177.584 -0.021 0.000 1.186 201 A CA 1.833 53.865 52.037 -0.009 0.000 0.624 201 A CB -1.077 17.906 19.000 -0.028 0.000 0.822 201 A HN 0.344 nan 8.150 nan 0.000 0.444 202 V N -0.167 119.755 119.914 0.014 0.000 2.295 202 V HA -0.342 3.782 4.120 0.007 0.000 0.246 202 V C 2.667 178.789 176.094 0.047 0.000 1.049 202 V CA 2.350 64.675 62.300 0.042 0.000 1.024 202 V CB -0.734 31.154 31.823 0.108 0.000 0.648 202 V HN 0.582 nan 8.190 nan 0.000 0.447 203 M N -0.183 119.461 119.600 0.073 0.000 2.065 203 M HA -0.253 4.231 4.480 0.007 0.000 0.259 203 M C 2.334 178.659 176.300 0.042 0.000 1.069 203 M CA 2.581 57.935 55.300 0.090 0.000 1.110 203 M CB -0.586 32.083 32.600 0.115 0.000 1.328 203 M HN 0.509 nan 8.290 nan 0.000 0.405 204 E N -0.006 120.212 120.200 0.029 0.000 2.051 204 E HA -0.207 4.147 4.350 0.007 0.000 0.192 204 E C 1.911 178.485 176.600 -0.043 0.000 0.991 204 E CA 1.978 58.380 56.400 0.002 0.000 0.799 204 E CB -0.171 29.533 29.700 0.007 0.000 0.748 204 E HN 0.557 nan 8.360 nan 0.000 0.449 205 C N 0.573 119.833 119.300 -0.066 0.000 2.450 205 C HA 0.155 4.619 4.460 0.007 0.000 0.279 205 C C 2.885 177.786 174.990 -0.147 0.000 1.335 205 C CA 0.606 59.568 59.018 -0.094 0.000 1.749 205 C CB -0.987 26.699 27.740 -0.089 0.000 1.963 205 C HN 0.670 nan 8.230 nan 0.000 0.501 206 A N 1.129 123.849 122.820 -0.166 0.000 1.902 206 A HA -0.200 4.124 4.320 0.007 0.000 0.217 206 A C 1.759 179.076 177.584 -0.445 0.000 1.181 206 A CA 2.162 53.964 52.037 -0.392 0.000 0.623 206 A CB -0.589 18.295 19.000 -0.193 0.000 0.818 206 A HN 0.509 nan 8.150 nan 0.000 0.443 207 D N 0.083 120.392 120.400 -0.151 0.000 2.117 207 D HA -0.045 4.599 4.640 0.007 0.000 0.197 207 D C 2.214 178.481 176.300 -0.055 0.000 0.987 207 D CA 1.525 55.495 54.000 -0.049 0.000 0.829 207 D CB -0.435 40.368 40.800 0.007 0.000 0.961 207 D HN 0.430 nan 8.370 nan 0.000 0.460 208 A N 0.988 123.762 122.820 -0.076 0.000 1.873 208 A HA -0.002 4.323 4.320 0.007 0.000 0.215 208 A C 2.312 179.862 177.584 -0.058 0.000 1.186 208 A CA 2.193 54.199 52.037 -0.052 0.000 0.616 208 A CB -0.784 18.185 19.000 -0.051 0.000 0.823 208 A HN 0.230 nan 8.150 nan 0.000 0.442 209 A N -0.643 122.106 122.820 -0.118 0.000 1.877 209 A HA -0.186 4.138 4.320 0.007 0.000 0.216 209 A C 1.923 179.506 177.584 -0.001 0.000 1.186 209 A CA 1.680 53.669 52.037 -0.079 0.000 0.620 209 A CB -1.067 17.863 19.000 -0.117 0.000 0.822 209 A HN 0.761 nan 8.150 nan 0.000 0.443 210 H N -1.173 117.866 119.070 -0.051 0.000 2.457 210 H HA -0.028 4.532 4.556 0.007 0.000 0.294 210 H C 2.319 177.620 175.328 -0.045 0.000 1.064 210 H CA 0.175 56.178 56.048 -0.075 0.000 1.330 210 H CB -0.014 29.717 29.762 -0.053 0.000 1.395 210 H HN 0.553 nan 8.280 nan 0.000 0.541 211 G N 0.722 109.575 108.800 0.088 0.000 2.450 211 G HA2 -0.197 3.767 3.960 0.007 0.000 0.220 211 G HA3 -0.197 3.767 3.960 0.007 0.000 0.220 211 G C 1.310 176.230 174.900 0.034 0.000 1.130 211 G CA 0.553 45.682 45.100 0.048 0.000 0.760 211 G HN 0.287 nan 8.290 nan 0.000 0.557 212 L N -0.511 120.730 121.223 0.031 0.000 2.628 212 L HA 0.234 4.578 4.340 0.007 0.000 0.229 212 L C 0.793 177.682 176.870 0.032 0.000 1.137 212 L CA -0.129 54.727 54.840 0.028 0.000 0.909 212 L CB 0.204 42.277 42.059 0.024 0.000 1.137 212 L HN 0.071 nan 8.230 nan 0.000 0.470 213 K N -0.475 119.938 120.400 0.023 0.000 3.209 213 K HA -0.160 4.164 4.320 0.007 0.000 0.289 213 K C 0.623 177.215 176.600 -0.013 0.000 1.191 213 K CA 0.630 56.913 56.287 -0.008 0.000 0.851 213 K CB -2.061 30.452 32.500 0.021 0.000 1.242 213 K HN 0.514 nan 8.250 nan 0.000 0.480 214 G N -0.448 108.360 108.800 0.013 0.000 2.606 214 G HA2 0.573 4.537 3.960 0.007 0.000 0.262 214 G HA3 0.573 4.537 3.960 0.007 0.000 0.262 214 G C -0.581 174.283 174.900 -0.059 0.000 1.394 214 G CA -0.356 44.805 45.100 0.102 0.000 1.044 214 G HN 0.293 nan 8.290 nan 0.000 0.553 215 H N -2.100 117.042 119.070 0.120 0.000 3.008 215 H HA 0.560 5.120 4.556 0.007 0.000 0.354 215 H C -0.330 175.039 175.328 0.067 0.000 1.252 215 H CA -0.528 55.585 56.048 0.109 0.000 1.117 215 H CB 2.073 31.873 29.762 0.063 0.000 1.857 215 H HN 0.664 nan 8.280 nan 0.000 0.547 216 I N -0.942 119.757 120.570 0.215 0.000 2.934 216 I HA 0.640 4.814 4.170 0.007 0.000 0.306 216 I C -1.245 175.003 176.117 0.219 0.000 1.110 216 I CA -1.086 60.294 61.300 0.134 0.000 1.019 216 I CB 2.270 40.290 38.000 0.034 0.000 1.227 216 I HN 0.388 nan 8.210 nan 0.000 0.434 217 I N 2.776 123.414 120.570 0.115 0.000 2.362 217 I HA 0.239 4.414 4.170 0.007 0.000 0.289 217 I C 0.320 176.479 176.117 0.071 0.000 0.994 217 I CA -0.365 61.000 61.300 0.110 0.000 1.158 217 I CB 1.858 39.849 38.000 -0.015 0.000 1.315 217 I HN 0.628 nan 8.210 nan 0.000 0.451 218 S N 4.492 120.238 115.700 0.077 0.000 2.429 218 S HA 0.040 4.514 4.470 0.007 0.000 0.292 218 S C -0.371 174.267 174.600 0.063 0.000 1.183 218 S CA -0.290 57.954 58.200 0.073 0.000 1.088 218 S CB -0.291 62.964 63.200 0.091 0.000 1.018 218 S HN 0.498 nan 8.310 nan 0.000 0.511 219 D N 3.883 124.318 120.400 0.058 0.000 2.427 219 D HA 0.594 5.238 4.640 0.007 0.000 0.226 219 D C 0.203 176.544 176.300 0.070 0.000 1.076 219 D CA 0.686 54.717 54.000 0.052 0.000 0.849 219 D CB 0.480 41.297 40.800 0.029 0.000 1.052 219 D HN 0.858 nan 8.370 nan 0.000 0.515 220 G N 1.655 110.509 108.800 0.091 0.000 2.650 220 G HA2 0.434 4.398 3.960 0.007 0.000 0.686 220 G HA3 0.434 4.398 3.960 0.007 0.000 0.686 220 G C 0.629 175.630 174.900 0.168 0.000 1.205 220 G CA -0.031 45.134 45.100 0.108 0.000 0.781 220 G HN 1.330 nan 8.290 nan 0.000 0.648 221 G N -1.752 107.149 108.800 0.168 0.000 2.176 221 G HA2 -0.026 3.938 3.960 0.007 0.000 0.232 221 G HA3 -0.026 3.938 3.960 0.007 0.000 0.232 221 G C 0.796 175.889 174.900 0.323 0.000 0.986 221 G CA 0.756 45.988 45.100 0.220 0.000 0.643 221 G HN 1.935 nan 8.290 nan 0.000 0.522 222 C N 2.302 121.726 119.300 0.206 0.000 2.394 222 C HA 0.656 5.120 4.460 0.007 0.000 0.362 222 C C 1.640 176.651 174.990 0.034 0.000 1.268 222 C CA 0.451 59.496 59.018 0.045 0.000 1.828 222 C CB 0.723 28.410 27.740 -0.088 0.000 2.442 222 C HN 0.857 nan 8.230 nan 0.000 0.549 223 S N 0.155 115.871 115.700 0.027 0.000 2.701 223 S HA 0.278 4.752 4.470 0.007 0.000 0.242 223 S C 0.078 174.677 174.600 -0.002 0.000 1.025 223 S CA -0.216 57.997 58.200 0.021 0.000 1.016 223 S CB -0.359 62.869 63.200 0.045 0.000 0.977 223 S HN 0.978 nan 8.310 nan 0.000 0.546 224 C N -1.690 117.594 119.300 -0.026 0.000 3.311 224 C HA 0.696 5.161 4.460 0.007 0.000 0.325 224 C C -2.527 172.435 174.990 -0.048 0.000 1.352 224 C CA -1.439 57.564 59.018 -0.026 0.000 1.308 224 C CB 0.815 28.549 27.740 -0.011 0.000 1.619 224 C HN 0.056 nan 8.230 nan 0.000 0.469 225 P HA 0.062 nan 4.420 nan 0.000 0.218 225 P C 1.684 178.968 177.300 -0.026 0.000 1.148 225 P CA 2.470 65.559 63.100 -0.018 0.000 0.822 225 P CB -0.078 31.627 31.700 0.009 0.000 0.784 226 G N 0.052 108.837 108.800 -0.025 0.000 2.442 226 G HA2 -0.255 3.709 3.960 0.007 0.000 0.219 226 G HA3 -0.255 3.709 3.960 0.007 0.000 0.219 226 G C 1.222 176.057 174.900 -0.109 0.000 1.141 226 G CA 0.882 45.966 45.100 -0.027 0.000 0.763 226 G HN 0.179 nan 8.290 nan 0.000 0.554 227 D N 0.290 120.564 120.400 -0.211 0.000 2.117 227 D HA -0.095 4.549 4.640 0.007 0.000 0.197 227 D C 2.783 178.663 176.300 -0.700 0.000 0.987 227 D CA 0.823 54.485 54.000 -0.563 0.000 0.829 227 D CB -0.451 40.032 40.800 -0.529 0.000 0.961 227 D HN 0.224 nan 8.370 nan 0.000 0.460 228 V N 1.412 121.097 119.914 -0.381 0.000 2.407 228 V HA -0.224 3.900 4.120 0.007 0.000 0.248 228 V C 2.525 178.519 176.094 -0.166 0.000 1.055 228 V CA 1.750 63.859 62.300 -0.317 0.000 1.049 228 V CB -0.821 30.917 31.823 -0.142 0.000 0.662 228 V HN 0.178 nan 8.190 nan 0.000 0.455 229 A N 0.010 122.829 122.820 -0.002 0.000 1.898 229 A HA -0.209 4.115 4.320 0.007 0.000 0.216 229 A C 2.292 179.968 177.584 0.154 0.000 1.181 229 A CA 1.863 53.994 52.037 0.156 0.000 0.620 229 A CB -0.400 18.674 19.000 0.122 0.000 0.819 229 A HN 0.547 nan 8.150 nan 0.000 0.442 230 K N -0.069 120.362 120.400 0.052 0.000 2.097 230 K HA -0.022 4.302 4.320 0.007 0.000 0.206 230 K C 2.268 179.019 176.600 0.250 0.000 1.049 230 K CA 1.115 57.533 56.287 0.219 0.000 0.933 230 K CB -0.326 32.252 32.500 0.130 0.000 0.717 230 K HN 0.434 nan 8.250 nan 0.000 0.442 231 A N 0.963 123.768 122.820 -0.024 0.000 1.877 231 A HA -0.146 4.178 4.320 0.007 0.000 0.216 231 A C 1.924 179.594 177.584 0.144 0.000 1.186 231 A CA 1.303 53.392 52.037 0.086 0.000 0.620 231 A CB -0.711 18.198 19.000 -0.151 0.000 0.822 231 A HN 0.164 nan 8.150 nan 0.000 0.443 232 F N 0.482 120.505 119.950 0.122 0.000 2.126 232 F HA -0.052 4.479 4.527 0.007 0.000 0.299 232 F C 2.673 178.556 175.800 0.138 0.000 1.096 232 F CA 0.924 58.996 58.000 0.120 0.000 1.255 232 F CB -1.147 37.898 39.000 0.077 0.000 0.997 232 F HN 0.267 nan 8.300 nan 0.000 0.479 233 G N -0.881 108.128 108.800 0.347 0.000 2.432 233 G HA2 -0.113 3.851 3.960 0.007 0.000 0.219 233 G HA3 -0.113 3.851 3.960 0.007 0.000 0.219 233 G C 1.738 176.772 174.900 0.224 0.000 1.135 233 G CA 0.691 45.915 45.100 0.205 0.000 0.767 233 G HN 0.457 nan 8.290 nan 0.000 0.550 234 A N -0.598 122.478 122.820 0.427 0.000 2.238 234 A HA 0.477 4.801 4.320 0.007 0.000 0.208 234 A C 1.922 179.676 177.584 0.283 0.000 1.177 234 A CA 1.363 53.662 52.037 0.436 0.000 0.804 234 A CB -0.281 18.988 19.000 0.448 0.000 0.823 234 A HN 1.533 nan 8.150 nan 0.000 0.482 235 G N -2.298 106.669 108.800 0.278 0.000 2.192 235 G HA2 0.174 4.138 3.960 0.007 0.000 0.193 235 G HA3 0.174 4.138 3.960 0.007 0.000 0.193 235 G C 0.411 175.501 174.900 0.317 0.000 0.999 235 G CA 0.012 45.288 45.100 0.294 0.000 0.659 235 G HN 1.505 nan 8.290 nan 0.000 0.503 236 A N 0.499 123.484 122.820 0.276 0.000 2.540 236 A HA 0.463 4.787 4.320 0.007 0.000 0.239 236 A C 1.242 179.059 177.584 0.388 0.000 1.061 236 A CA 1.108 53.297 52.037 0.255 0.000 0.758 236 A CB 0.233 19.312 19.000 0.132 0.000 0.991 236 A HN 0.285 nan 8.150 nan 0.000 0.502 237 D N 0.948 121.551 120.400 0.339 0.000 2.162 237 D HA 0.069 4.713 4.640 0.007 0.000 0.205 237 D C -0.243 176.167 176.300 0.184 0.000 0.964 237 D CA 1.417 55.577 54.000 0.267 0.000 0.847 237 D CB 0.101 40.889 40.800 -0.020 0.000 0.988 237 D HN 0.561 nan 8.370 nan 0.000 0.480 238 F N 0.091 120.226 119.950 0.308 0.000 2.561 238 F HA 0.383 4.913 4.527 0.006 0.000 0.321 238 F C -0.063 175.742 175.800 0.008 0.000 1.065 238 F CA -1.093 57.050 58.000 0.238 0.000 0.934 238 F CB 2.103 41.118 39.000 0.025 0.000 1.215 238 F HN -0.424 nan 8.300 nan 0.000 0.471 239 V N 3.277 123.231 119.914 0.066 0.000 2.495 239 V HA 0.437 4.561 4.120 0.007 0.000 0.298 239 V C -0.398 175.709 176.094 0.021 0.000 1.031 239 V CA -0.761 61.462 62.300 -0.128 0.000 0.871 239 V CB 1.795 33.334 31.823 -0.473 0.000 0.988 239 V HN 0.797 nan 8.190 nan 0.000 0.432 240 M N 5.903 125.517 119.600 0.023 0.000 2.336 240 M HA 0.671 5.155 4.480 0.007 0.000 0.342 240 M C -1.837 174.486 176.300 0.039 0.000 1.128 240 M CA -0.429 54.897 55.300 0.043 0.000 1.016 240 M CB 1.286 33.907 32.600 0.035 0.000 1.665 240 M HN 0.545 nan 8.290 nan 0.000 0.445 241 L N 4.558 125.808 121.223 0.045 0.000 2.381 241 L HA 0.577 4.921 4.340 0.007 0.000 0.274 241 L C 0.373 177.273 176.870 0.049 0.000 0.988 241 L CA -0.552 54.309 54.840 0.036 0.000 0.824 241 L CB 1.854 43.919 42.059 0.011 0.000 1.263 241 L HN 1.004 nan 8.230 nan 0.000 0.410 242 G N 1.263 110.105 108.800 0.070 0.000 2.687 242 G HA2 0.115 4.080 3.960 0.007 0.000 0.222 242 G HA3 0.115 4.080 3.960 0.007 0.000 0.222 242 G C 1.234 176.062 174.900 -0.120 0.000 1.445 242 G CA 0.718 45.879 45.100 0.101 0.000 0.836 242 G HN 0.735 nan 8.290 nan 0.000 0.598 243 G N 1.124 109.866 108.800 -0.096 0.000 2.547 243 G HA2 -0.320 3.645 3.960 0.007 0.000 0.221 243 G HA3 -0.320 3.645 3.960 0.007 0.000 0.221 243 G C 1.882 176.605 174.900 -0.295 0.000 1.140 243 G CA 1.398 46.279 45.100 -0.365 0.000 0.760 243 G HN 0.376 nan 8.290 nan 0.000 0.583 244 M N -0.327 119.199 119.600 -0.123 0.000 2.296 244 M HA 0.148 4.632 4.480 0.007 0.000 0.265 244 M C 2.118 178.417 176.300 -0.002 0.000 1.064 244 M CA 0.913 56.178 55.300 -0.059 0.000 1.109 244 M CB -0.064 32.519 32.600 -0.029 0.000 1.396 244 M HN 0.164 nan 8.290 nan 0.000 0.430 245 L N -0.987 120.206 121.223 -0.049 0.000 2.554 245 L HA 0.279 4.623 4.340 0.007 0.000 0.225 245 L C 1.142 178.049 176.870 0.061 0.000 1.104 245 L CA -0.703 54.154 54.840 0.028 0.000 0.866 245 L CB -0.403 41.637 42.059 -0.033 0.000 1.047 245 L HN 0.074 nan 8.230 nan 0.000 0.468 246 A N 0.098 122.765 122.820 -0.256 0.000 2.406 246 A HA 0.449 4.773 4.320 0.007 0.000 0.243 246 A C 1.392 178.811 177.584 -0.274 0.000 1.082 246 A CA 0.690 52.495 52.037 -0.386 0.000 0.786 246 A CB 0.006 18.307 19.000 -1.166 0.000 1.029 246 A HN 0.497 nan 8.150 nan 0.000 0.495 247 G N 0.021 108.725 108.800 -0.159 0.000 2.176 247 G HA2 -0.198 3.767 3.960 0.007 0.000 0.253 247 G HA3 -0.198 3.767 3.960 0.007 0.000 0.253 247 G C 0.103 174.845 174.900 -0.263 0.000 0.979 247 G CA 0.778 45.782 45.100 -0.160 0.000 0.641 247 G HN 1.153 nan 8.290 nan 0.000 0.530 248 H N -0.043 118.999 119.070 -0.047 0.000 2.523 248 H HA 0.623 5.184 4.556 0.008 0.000 0.345 248 H C 1.794 177.191 175.328 0.115 0.000 1.261 248 H CA 0.177 56.158 56.048 -0.112 0.000 1.343 248 H CB 1.144 30.834 29.762 -0.119 0.000 1.650 248 H HN 0.072 nan 8.280 nan 0.000 0.591 249 S N 0.420 116.275 115.700 0.259 0.000 2.383 249 S HA -0.189 4.285 4.470 0.007 0.000 0.229 249 S C 1.442 176.171 174.600 0.215 0.000 1.030 249 S CA 1.697 60.093 58.200 0.328 0.000 1.002 249 S CB -0.171 63.181 63.200 0.253 0.000 0.829 249 S HN 0.607 nan 8.310 nan 0.000 0.467 250 E N 1.555 121.851 120.200 0.161 0.000 2.285 250 E HA 0.125 4.479 4.350 0.007 0.000 0.194 250 E C 0.582 177.255 176.600 0.122 0.000 0.997 250 E CA 0.125 56.596 56.400 0.119 0.000 0.845 250 E CB -0.044 29.695 29.700 0.066 0.000 0.782 250 E HN 0.290 nan 8.360 nan 0.000 0.491 251 S N 0.402 116.188 115.700 0.143 0.000 2.579 251 S HA 0.406 4.880 4.470 0.007 0.000 0.275 251 S C 0.700 175.372 174.600 0.120 0.000 1.345 251 S CA -0.283 57.989 58.200 0.120 0.000 1.031 251 S CB 1.099 64.367 63.200 0.114 0.000 0.892 251 S HN 0.318 nan 8.310 nan 0.000 0.529 252 G N -0.217 108.639 108.800 0.093 0.000 2.535 252 G HA2 0.573 4.537 3.960 0.007 0.000 0.282 252 G HA3 0.573 4.537 3.960 0.007 0.000 0.282 252 G C 0.285 175.245 174.900 0.101 0.000 1.350 252 G CA -0.195 44.955 45.100 0.084 0.000 1.039 252 G HN 1.410 nan 8.290 nan 0.000 0.509 253 G N -1.444 107.425 108.800 0.115 0.000 3.055 253 G HA2 0.013 3.977 3.960 0.007 0.000 0.686 253 G HA3 0.013 3.977 3.960 0.007 0.000 0.686 253 G C -0.285 174.694 174.900 0.132 0.000 1.087 253 G CA 0.086 45.287 45.100 0.168 0.000 0.779 253 G HN 0.785 nan 8.290 nan 0.000 0.599 254 E N 0.924 121.193 120.200 0.116 0.000 2.414 254 E HA 0.230 4.584 4.350 0.007 0.000 0.263 254 E C 0.797 177.435 176.600 0.062 0.000 1.000 254 E CA -0.602 55.838 56.400 0.067 0.000 0.914 254 E CB 0.467 30.191 29.700 0.039 0.000 0.948 254 E HN 0.491 nan 8.360 nan 0.000 0.444 255 L N 6.819 128.052 121.223 0.017 0.000 2.361 255 L HA 0.252 4.596 4.340 0.007 0.000 0.278 255 L C -0.712 176.153 176.870 -0.009 0.000 1.113 255 L CA 0.130 54.950 54.840 -0.034 0.000 0.849 255 L CB 0.162 42.137 42.059 -0.140 0.000 1.155 255 L HN 0.616 nan 8.230 nan 0.000 0.452 256 I N 5.310 125.904 120.570 0.040 0.000 2.411 256 I HA 0.239 4.414 4.170 0.007 0.000 0.284 256 I C -0.262 175.927 176.117 0.119 0.000 1.012 256 I CA -0.481 60.862 61.300 0.070 0.000 1.119 256 I CB 1.766 39.816 38.000 0.084 0.000 1.261 256 I HN 0.522 nan 8.210 nan 0.000 0.448 257 E N 7.808 128.044 120.200 0.059 0.000 2.081 257 E HA 0.464 4.818 4.350 0.007 0.000 0.276 257 E C -0.666 175.987 176.600 0.088 0.000 0.950 257 E CA -0.658 55.780 56.400 0.063 0.000 0.776 257 E CB 1.215 30.916 29.700 0.002 0.000 1.094 257 E HN 0.526 nan 8.360 nan 0.000 0.402 258 R N 1.713 122.306 120.500 0.156 0.000 2.668 258 R HA 0.310 4.654 4.340 0.007 0.000 0.272 258 R C -1.098 175.292 176.300 0.150 0.000 1.019 258 R CA -0.837 55.335 56.100 0.120 0.000 0.894 258 R CB 1.001 31.348 30.300 0.079 0.000 1.228 258 R HN 0.159 nan 8.270 nan 0.000 0.460 259 D N 1.600 122.053 120.400 0.088 0.000 2.708 259 D HA -0.180 4.464 4.640 0.007 0.000 0.236 259 D C 0.866 177.210 176.300 0.074 0.000 1.146 259 D CA 2.024 56.071 54.000 0.078 0.000 0.662 259 D CB -1.172 39.684 40.800 0.093 0.000 1.059 259 D HN 1.141 nan 8.370 nan 0.000 0.428 260 G N -0.466 108.366 108.800 0.053 0.000 2.212 260 G HA2 -0.381 3.583 3.960 0.007 0.000 0.267 260 G HA3 -0.381 3.583 3.960 0.007 0.000 0.267 260 G C 0.315 175.225 174.900 0.016 0.000 1.002 260 G CA 1.254 46.373 45.100 0.031 0.000 0.729 260 G HN 0.540 nan 8.290 nan 0.000 0.517 261 K N -0.760 119.656 120.400 0.027 0.000 2.400 261 K HA 0.625 4.949 4.320 0.007 0.000 0.246 261 K C -0.219 176.294 176.600 -0.145 0.000 0.995 261 K CA -0.933 55.300 56.287 -0.090 0.000 0.840 261 K CB 1.692 34.101 32.500 -0.152 0.000 1.293 261 K HN 0.085 nan 8.250 nan 0.000 0.445 262 K N 1.779 121.996 120.400 -0.305 0.000 2.292 262 K HA 0.417 4.742 4.320 0.007 0.000 0.257 262 K C -1.341 175.044 176.600 -0.359 0.000 0.940 262 K CA -0.680 55.479 56.287 -0.213 0.000 0.811 262 K CB 1.227 33.638 32.500 -0.149 0.000 1.120 262 K HN 0.398 nan 8.250 nan 0.000 0.428 263 Y N 0.383 120.705 120.300 0.036 0.000 2.605 263 Y HA 0.441 4.993 4.550 0.003 0.000 0.343 263 Y C -0.187 175.754 175.900 0.067 0.000 1.036 263 Y CA -1.172 56.971 58.100 0.072 0.000 1.065 263 Y CB 1.737 40.228 38.460 0.052 0.000 1.288 263 Y HN 0.129 nan 8.280 nan 0.000 0.481 264 K N 2.083 122.653 120.400 0.283 0.000 2.397 264 K HA 0.453 4.777 4.320 0.007 0.000 0.253 264 K C -1.144 175.586 176.600 0.217 0.000 0.932 264 K CA -0.715 55.699 56.287 0.212 0.000 0.795 264 K CB 2.546 35.173 32.500 0.212 0.000 1.159 264 K HN 0.614 nan 8.250 nan 0.000 0.424 265 L N 2.834 124.178 121.223 0.201 0.000 2.453 265 L HA 0.274 4.618 4.340 0.007 0.000 0.272 265 L C -0.041 177.018 176.870 0.315 0.000 1.182 265 L CA 0.070 55.056 54.840 0.243 0.000 0.858 265 L CB 0.102 42.306 42.059 0.241 0.000 1.120 265 L HN 0.519 nan 8.230 nan 0.000 0.474 266 F N 4.384 124.404 119.950 0.117 0.000 2.561 266 F HA 0.557 5.086 4.527 0.005 0.000 0.313 266 F C -1.091 174.743 175.800 0.057 0.000 1.126 266 F CA -0.737 57.248 58.000 -0.025 0.000 0.918 266 F CB 1.433 40.421 39.000 -0.019 0.000 1.199 266 F HN 0.371 nan 8.300 nan 0.000 0.444 267 Y N 2.840 122.770 120.300 -0.616 0.000 2.581 267 Y HA 0.751 5.304 4.550 0.006 0.000 0.337 267 Y C -0.285 175.311 175.900 -0.507 0.000 1.108 267 Y CA -1.702 56.118 58.100 -0.467 0.000 1.033 267 Y CB 0.624 38.953 38.460 -0.219 0.000 1.318 267 Y HN 0.779 nan 8.280 nan 0.000 0.459 268 G N 2.308 111.000 108.800 -0.181 0.000 2.491 268 G HA2 0.279 4.243 3.960 0.007 0.000 0.242 268 G HA3 0.279 4.243 3.960 0.007 0.000 0.242 268 G C 0.390 175.294 174.900 0.007 0.000 1.266 268 G CA -0.766 44.249 45.100 -0.141 0.000 0.844 268 G HN 0.721 nan 8.290 nan 0.000 0.571 269 M N 1.746 121.340 119.600 -0.009 0.000 2.630 269 M HA -0.012 4.472 4.480 0.007 0.000 0.254 269 M C 2.153 178.493 176.300 0.066 0.000 1.092 269 M CA 0.856 56.195 55.300 0.065 0.000 1.087 269 M CB -0.525 32.104 32.600 0.048 0.000 1.453 269 M HN 0.642 nan 8.290 nan 0.000 0.509 270 S N -1.137 114.581 115.700 0.029 0.000 2.602 270 S HA 0.148 4.622 4.470 0.007 0.000 0.240 270 S C 0.614 175.216 174.600 0.003 0.000 0.992 270 S CA -0.384 57.827 58.200 0.017 0.000 0.971 270 S CB -0.223 62.977 63.200 0.001 0.000 0.855 270 S HN 0.382 nan 8.310 nan 0.000 0.481 271 S N 0.965 116.670 115.700 0.009 0.000 2.584 271 S HA 0.279 4.753 4.470 0.007 0.000 0.270 271 S C 0.868 175.438 174.600 -0.049 0.000 1.346 271 S CA -0.408 57.781 58.200 -0.018 0.000 1.018 271 S CB 0.600 63.797 63.200 -0.005 0.000 0.899 271 S HN 0.459 nan 8.310 nan 0.000 0.542 272 E N 0.617 120.775 120.200 -0.069 0.000 2.160 272 E HA -0.219 4.135 4.350 0.007 0.000 0.195 272 E C 1.824 178.334 176.600 -0.149 0.000 0.991 272 E CA 1.535 57.881 56.400 -0.090 0.000 0.810 272 E CB -0.227 29.424 29.700 -0.080 0.000 0.742 272 E HN 0.819 nan 8.360 nan 0.000 0.466 273 M N 0.407 119.880 119.600 -0.212 0.000 2.086 273 M HA -0.153 4.331 4.480 0.007 0.000 0.261 273 M C 2.251 178.277 176.300 -0.458 0.000 1.067 273 M CA 1.835 56.905 55.300 -0.384 0.000 1.116 273 M CB -0.018 32.253 32.600 -0.548 0.000 1.348 273 M HN 0.129 nan 8.290 nan 0.000 0.407 274 A N 0.603 123.231 122.820 -0.320 0.000 1.902 274 A HA -0.169 4.155 4.320 0.007 0.000 0.217 274 A C 2.087 179.621 177.584 -0.082 0.000 1.181 274 A CA 1.944 53.906 52.037 -0.126 0.000 0.623 274 A CB -0.711 18.392 19.000 0.171 0.000 0.818 274 A HN 0.653 nan 8.150 nan 0.000 0.443 275 M N -0.855 118.713 119.600 -0.054 0.000 2.086 275 M HA -0.152 4.332 4.480 0.007 0.000 0.261 275 M C 2.326 178.582 176.300 -0.072 0.000 1.067 275 M CA 1.951 57.240 55.300 -0.017 0.000 1.116 275 M CB -0.353 32.236 32.600 -0.018 0.000 1.348 275 M HN 0.442 nan 8.290 nan 0.000 0.407 276 K N 0.913 121.232 120.400 -0.135 0.000 2.063 276 K HA -0.235 4.089 4.320 0.007 0.000 0.208 276 K C 2.018 178.490 176.600 -0.213 0.000 1.048 276 K CA 1.620 57.815 56.287 -0.152 0.000 0.928 276 K CB -0.107 32.290 32.500 -0.172 0.000 0.713 276 K HN 0.187 nan 8.250 nan 0.000 0.442 277 K N -0.811 119.371 120.400 -0.363 0.000 2.148 277 K HA -0.102 4.223 4.320 0.007 0.000 0.204 277 K C 0.102 176.329 176.600 -0.622 0.000 1.050 277 K CA 1.022 56.954 56.287 -0.591 0.000 0.942 277 K CB 0.097 32.038 32.500 -0.931 0.000 0.724 277 K HN 0.094 nan 8.250 nan 0.000 0.446 288 S N 0.578 116.265 115.700 -0.022 0.000 2.475 288 S HA 0.604 5.079 4.470 0.007 0.000 0.298 288 S C 0.122 174.710 174.600 -0.020 0.000 1.119 288 S CA -0.280 57.907 58.200 -0.022 0.000 1.085 288 S CB 0.922 64.106 63.200 -0.027 0.000 1.028 288 S HN 0.600 nan 8.310 nan 0.000 0.489 289 E N 2.371 122.560 120.200 -0.018 0.000 2.887 289 E HA 0.302 4.656 4.350 0.007 0.000 0.206 289 E C 0.213 176.802 176.600 -0.019 0.000 0.983 289 E CA -0.401 55.988 56.400 -0.018 0.000 1.141 289 E CB 1.035 30.725 29.700 -0.016 0.000 1.061 289 E HN 0.644 nan 8.360 nan 0.000 0.468 290 G N 1.340 110.127 108.800 -0.022 0.000 2.672 290 G HA2 0.505 4.469 3.960 0.007 0.000 0.292 290 G HA3 0.505 4.469 3.960 0.007 0.000 0.292 290 G C -1.097 173.785 174.900 -0.029 0.000 1.375 290 G CA -0.717 44.366 45.100 -0.029 0.000 0.890 290 G HN 0.040 nan 8.290 nan 0.000 0.476 291 K N -1.244 119.135 120.400 -0.036 0.000 2.349 291 K HA 0.844 5.168 4.320 0.007 0.000 0.243 291 K C -1.023 175.563 176.600 -0.023 0.000 1.058 291 K CA -0.785 55.485 56.287 -0.028 0.000 0.871 291 K CB 1.986 34.475 32.500 -0.019 0.000 1.337 291 K HN 0.331 nan 8.250 nan 0.000 0.469 292 T N 1.056 115.606 114.554 -0.007 0.000 2.829 292 T HA 0.490 4.845 4.350 0.007 0.000 0.280 292 T C -0.726 173.995 174.700 0.036 0.000 0.999 292 T CA -0.724 61.393 62.100 0.027 0.000 0.983 292 T CB 1.356 70.222 68.868 -0.004 0.000 0.968 292 T HN 0.534 nan 8.240 nan 0.000 0.446 293 V N 0.426 120.390 119.914 0.084 0.000 3.102 293 V HA 0.713 4.838 4.120 0.007 0.000 0.312 293 V C -0.820 175.353 176.094 0.131 0.000 1.135 293 V CA -1.160 61.201 62.300 0.101 0.000 1.022 293 V CB 2.171 34.079 31.823 0.142 0.000 1.056 293 V HN 0.821 nan 8.190 nan 0.000 0.436 294 E N 1.253 121.506 120.200 0.088 0.000 2.151 294 E HA 0.586 4.940 4.350 0.007 0.000 0.275 294 E C -1.329 175.401 176.600 0.216 0.000 0.936 294 E CA -0.657 55.812 56.400 0.114 0.000 0.777 294 E CB 2.297 31.945 29.700 -0.087 0.000 1.108 294 E HN 0.607 nan 8.360 nan 0.000 0.401 295 V N 5.302 125.369 119.914 0.255 0.000 2.394 295 V HA 0.225 4.349 4.120 0.007 0.000 0.282 295 V C -2.188 174.043 176.094 0.227 0.000 1.031 295 V CA -2.261 60.156 62.300 0.196 0.000 0.881 295 V CB 1.177 33.049 31.823 0.082 0.000 0.982 295 V HN 0.558 nan 8.190 nan 0.000 0.451 296 P HA -0.021 nan 4.420 nan 0.000 0.264 296 P C -0.397 176.897 177.300 -0.011 0.000 1.183 296 P CA -0.046 63.030 63.100 -0.041 0.000 0.763 296 P CB 0.184 31.837 31.700 -0.078 0.000 0.807 297 F N 3.974 123.820 119.950 -0.174 0.000 2.572 297 F HA 0.018 4.548 4.527 0.005 0.000 0.370 297 F C 1.253 176.970 175.800 -0.137 0.000 1.103 297 F CA 0.524 58.446 58.000 -0.131 0.000 1.286 297 F CB 0.524 39.463 39.000 -0.101 0.000 1.105 297 F HN 0.283 nan 8.300 nan 0.000 0.583 298 K N 3.968 123.855 120.400 -0.854 0.000 2.373 298 K HA 0.354 4.678 4.320 0.007 0.000 0.200 298 K C 0.952 177.152 176.600 -0.666 0.000 1.054 298 K CA 0.309 56.194 56.287 -0.670 0.000 1.065 298 K CB 0.271 32.298 32.500 -0.789 0.000 0.886 298 K HN 0.985 nan 8.250 nan 0.000 0.546 299 G N 2.103 110.124 108.800 -1.298 0.000 2.525 299 G HA2 -0.241 3.723 3.960 0.007 0.000 0.248 299 G HA3 -0.241 3.723 3.960 0.007 0.000 0.248 299 G C -1.111 173.659 174.900 -0.216 0.000 1.238 299 G CA -0.362 44.347 45.100 -0.652 0.000 0.926 299 G HN 0.221 nan 8.290 nan 0.000 0.574 300 D N 0.132 120.497 120.400 -0.057 0.000 2.389 300 D HA 0.302 4.946 4.640 0.007 0.000 0.247 300 D C 1.441 177.613 176.300 -0.214 0.000 1.128 300 D CA 0.234 54.162 54.000 -0.119 0.000 0.884 300 D CB 1.651 42.313 40.800 -0.229 0.000 1.194 300 D HN 0.500 nan 8.370 nan 0.000 0.441 301 V N 2.729 122.464 119.914 -0.298 0.000 2.626 301 V HA -0.213 3.911 4.120 0.007 0.000 0.252 301 V C 2.123 177.938 176.094 -0.466 0.000 1.067 301 V CA 2.088 64.002 62.300 -0.644 0.000 1.081 301 V CB -0.293 31.149 31.823 -0.634 0.000 0.686 301 V HN 0.654 nan 8.190 nan 0.000 0.468 302 E N -0.598 119.368 120.200 -0.389 0.000 2.114 302 E HA -0.324 4.030 4.350 0.007 0.000 0.199 302 E C 2.033 178.454 176.600 -0.298 0.000 1.008 302 E CA 2.102 58.319 56.400 -0.306 0.000 0.810 302 E CB -0.258 29.349 29.700 -0.154 0.000 0.739 302 E HN 0.813 nan 8.360 nan 0.000 0.456 303 H N -0.316 118.702 119.070 -0.087 0.000 2.423 303 H HA -0.026 4.534 4.556 0.006 0.000 0.297 303 H C 2.234 177.501 175.328 -0.103 0.000 1.075 303 H CA 1.675 57.684 56.048 -0.065 0.000 1.342 303 H CB -0.711 29.035 29.762 -0.026 0.000 1.395 303 H HN 0.228 nan 8.280 nan 0.000 0.530 304 T N 2.064 116.576 114.554 -0.072 0.000 2.777 304 T HA -0.065 4.289 4.350 0.007 0.000 0.266 304 T C 2.181 176.778 174.700 -0.173 0.000 1.040 304 T CA 0.760 62.806 62.100 -0.090 0.000 1.141 304 T CB -0.075 68.726 68.868 -0.111 0.000 0.868 304 T HN 0.116 nan 8.240 nan 0.000 0.444 305 I N 1.569 121.947 120.570 -0.321 0.000 2.208 305 I HA -0.118 4.056 4.170 0.007 0.000 0.245 305 I C 2.462 178.363 176.117 -0.361 0.000 1.097 305 I CA 1.426 62.467 61.300 -0.432 0.000 1.363 305 I CB -1.065 36.435 38.000 -0.833 0.000 1.051 305 I HN 0.255 nan 8.210 nan 0.000 0.413 306 R N 0.494 120.810 120.500 -0.308 0.000 2.081 306 R HA -0.168 4.176 4.340 0.007 0.000 0.235 306 R C 1.930 178.204 176.300 -0.044 0.000 1.131 306 R CA 1.487 57.522 56.100 -0.108 0.000 0.960 306 R CB -0.320 29.990 30.300 0.016 0.000 0.856 306 R HN 0.363 nan 8.270 nan 0.000 0.436 307 D N 0.773 121.150 120.400 -0.038 0.000 2.104 307 D HA -0.153 4.491 4.640 0.007 0.000 0.194 307 D C 1.925 178.216 176.300 -0.015 0.000 0.994 307 D CA 1.194 55.186 54.000 -0.013 0.000 0.830 307 D CB -0.203 40.594 40.800 -0.005 0.000 0.959 307 D HN 0.199 nan 8.370 nan 0.000 0.452 308 I N 0.515 121.062 120.570 -0.038 0.000 2.142 308 I HA -0.241 3.933 4.170 0.007 0.000 0.240 308 I C 2.447 178.570 176.117 0.010 0.000 1.078 308 I CA 0.766 62.056 61.300 -0.016 0.000 1.343 308 I CB -0.166 37.815 38.000 -0.032 0.000 1.046 308 I HN -0.019 nan 8.210 nan 0.000 0.405 309 L N 0.190 121.408 121.223 -0.008 0.000 2.046 309 L HA -0.129 4.215 4.340 0.007 0.000 0.208 309 L C 2.695 179.582 176.870 0.030 0.000 1.077 309 L CA 1.552 56.406 54.840 0.022 0.000 0.747 309 L CB -1.318 40.754 42.059 0.021 0.000 0.896 309 L HN 0.343 nan 8.230 nan 0.000 0.432 310 G N -0.074 108.740 108.800 0.023 0.000 2.418 310 G HA2 -0.191 3.773 3.960 0.007 0.000 0.217 310 G HA3 -0.191 3.773 3.960 0.007 0.000 0.217 310 G C 1.591 176.512 174.900 0.036 0.000 1.158 310 G CA 0.764 45.881 45.100 0.027 0.000 0.771 310 G HN 0.479 nan 8.290 nan 0.000 0.545 311 G N 1.186 110.010 108.800 0.040 0.000 2.459 311 G HA2 -0.209 3.755 3.960 0.007 0.000 0.217 311 G HA3 -0.209 3.755 3.960 0.007 0.000 0.217 311 G C 1.774 176.719 174.900 0.075 0.000 1.183 311 G CA 0.970 46.105 45.100 0.058 0.000 0.776 311 G HN 0.449 nan 8.290 nan 0.000 0.552 312 I N 0.007 120.621 120.570 0.073 0.000 2.315 312 I HA -0.093 4.081 4.170 0.007 0.000 0.248 312 I C 3.001 179.152 176.117 0.056 0.000 1.117 312 I CA 0.667 62.019 61.300 0.086 0.000 1.404 312 I CB -0.214 37.852 38.000 0.111 0.000 1.071 312 I HN 0.061 nan 8.210 nan 0.000 0.419 313 R N 0.231 120.752 120.500 0.035 0.000 2.096 313 R HA -0.199 4.146 4.340 0.007 0.000 0.240 313 R C 2.572 178.880 176.300 0.013 0.000 1.139 313 R CA 1.906 58.013 56.100 0.012 0.000 0.952 313 R CB -0.568 29.735 30.300 0.005 0.000 0.854 313 R HN 0.311 nan 8.270 nan 0.000 0.436 314 S N -0.180 115.539 115.700 0.032 0.000 2.382 314 S HA -0.133 4.341 4.470 0.007 0.000 0.228 314 S C 1.778 176.463 174.600 0.143 0.000 1.027 314 S CA 1.837 60.053 58.200 0.027 0.000 0.991 314 S CB -0.194 63.043 63.200 0.062 0.000 0.823 314 S HN 0.329 nan 8.310 nan 0.000 0.469 315 T N 1.361 116.025 114.554 0.183 0.000 2.652 315 T HA -0.158 4.196 4.350 0.007 0.000 0.267 315 T C 1.995 176.785 174.700 0.151 0.000 1.039 315 T CA 1.640 63.865 62.100 0.208 0.000 1.153 315 T CB -1.033 67.919 68.868 0.139 0.000 0.863 315 T HN 0.548 nan 8.240 nan 0.000 0.428 316 C N 1.516 120.862 119.300 0.076 0.000 2.413 316 C HA -0.112 4.352 4.460 0.007 0.000 0.276 316 C C 3.116 178.119 174.990 0.022 0.000 1.236 316 C CA 1.292 60.329 59.018 0.031 0.000 1.735 316 C CB -1.510 26.227 27.740 -0.004 0.000 2.031 316 C HN 0.618 nan 8.230 nan 0.000 0.474 317 T N -0.222 114.328 114.554 -0.007 0.000 2.684 317 T HA -0.190 4.164 4.350 0.007 0.000 0.267 317 T C 1.509 176.187 174.700 -0.036 0.000 1.036 317 T CA 1.780 63.842 62.100 -0.063 0.000 1.148 317 T CB -0.487 68.295 68.868 -0.144 0.000 0.863 317 T HN 0.532 nan 8.240 nan 0.000 0.436 318 Y N 1.124 121.425 120.300 0.001 0.000 2.256 318 Y HA -0.075 4.479 4.550 0.007 0.000 0.288 318 Y C 2.445 178.344 175.900 -0.002 0.000 1.155 318 Y CA 0.696 58.798 58.100 0.003 0.000 1.203 318 Y CB -0.416 38.051 38.460 0.010 0.000 0.980 318 Y HN 0.199 nan 8.280 nan 0.000 0.530 319 V N -3.503 116.499 119.914 0.148 0.000 3.542 319 V HA 0.508 4.632 4.120 0.007 0.000 0.296 319 V C 1.379 177.493 176.094 0.035 0.000 1.364 319 V CA 0.453 62.796 62.300 0.073 0.000 1.118 319 V CB -0.189 31.658 31.823 0.041 0.000 0.972 319 V HN 0.408 nan 8.190 nan 0.000 0.430 320 G N 0.311 109.127 108.800 0.028 0.000 2.176 320 G HA2 -0.071 3.893 3.960 0.007 0.000 0.252 320 G HA3 -0.071 3.893 3.960 0.007 0.000 0.252 320 G C 0.260 175.156 174.900 -0.006 0.000 1.024 320 G CA 0.249 45.352 45.100 0.005 0.000 0.755 320 G HN 1.780 nan 8.290 nan 0.000 0.507 321 A N -0.275 122.541 122.820 -0.007 0.000 2.269 321 A HA 0.862 5.187 4.320 0.007 0.000 0.302 321 A C 1.350 178.918 177.584 -0.028 0.000 1.266 321 A CA 0.846 52.871 52.037 -0.019 0.000 0.894 321 A CB 0.936 19.924 19.000 -0.020 0.000 1.147 321 A HN 1.694 nan 8.150 nan 0.000 0.537 322 A N 3.194 125.994 122.820 -0.032 0.000 2.014 322 A HA 0.163 4.487 4.320 0.007 0.000 0.218 322 A C 0.910 178.466 177.584 -0.047 0.000 1.163 322 A CA 1.140 53.155 52.037 -0.037 0.000 0.652 322 A CB -0.083 18.897 19.000 -0.034 0.000 0.808 322 A HN 0.761 nan 8.150 nan 0.000 0.449 323 K N -2.075 118.292 120.400 -0.056 0.000 2.512 323 K HA 0.494 4.818 4.320 0.007 0.000 0.263 323 K C -0.064 176.479 176.600 -0.094 0.000 0.966 323 K CA -0.863 55.379 56.287 -0.076 0.000 0.851 323 K CB 1.347 33.798 32.500 -0.082 0.000 1.395 323 K HN -0.088 nan 8.250 nan 0.000 0.440 324 L N 2.271 123.412 121.223 -0.136 0.000 2.081 324 L HA -0.149 4.195 4.340 0.007 0.000 0.212 324 L C 2.238 179.012 176.870 -0.161 0.000 1.080 324 L CA 1.938 56.662 54.840 -0.194 0.000 0.754 324 L CB -0.371 41.498 42.059 -0.318 0.000 0.893 324 L HN 0.810 nan 8.230 nan 0.000 0.433 325 K N -0.342 119.975 120.400 -0.140 0.000 2.160 325 K HA -0.232 4.093 4.320 0.007 0.000 0.206 325 K C 1.668 178.235 176.600 -0.056 0.000 1.047 325 K CA 2.001 58.231 56.287 -0.095 0.000 0.930 325 K CB -0.101 32.339 32.500 -0.099 0.000 0.720 325 K HN 0.566 nan 8.250 nan 0.000 0.450 326 E N 0.268 120.435 120.200 -0.056 0.000 2.481 326 E HA -0.103 4.251 4.350 0.007 0.000 0.195 326 E C 1.700 178.284 176.600 -0.026 0.000 1.047 326 E CA 0.023 56.401 56.400 -0.036 0.000 0.867 326 E CB 0.102 29.781 29.700 -0.036 0.000 0.858 326 E HN 0.197 nan 8.360 nan 0.000 0.513 327 L N 1.443 122.649 121.223 -0.028 0.000 2.017 327 L HA -0.189 4.155 4.340 0.007 0.000 0.208 327 L C 2.343 179.212 176.870 -0.002 0.000 1.073 327 L CA 2.228 57.061 54.840 -0.011 0.000 0.745 327 L CB -0.679 41.377 42.059 -0.006 0.000 0.894 327 L HN 0.061 nan 8.230 nan 0.000 0.432 328 S N -0.566 115.150 115.700 0.026 0.000 2.382 328 S HA -0.278 4.197 4.470 0.007 0.000 0.228 328 S C 2.210 176.805 174.600 -0.008 0.000 1.027 328 S CA 1.212 59.431 58.200 0.031 0.000 0.991 328 S CB -0.797 62.462 63.200 0.099 0.000 0.823 328 S HN 0.601 nan 8.310 nan 0.000 0.469 329 R N 1.560 122.057 120.500 -0.005 0.000 2.092 329 R HA 0.062 4.406 4.340 0.007 0.000 0.231 329 R C 2.066 178.348 176.300 -0.030 0.000 1.119 329 R CA 1.109 57.202 56.100 -0.013 0.000 0.970 329 R CB -0.115 30.178 30.300 -0.010 0.000 0.864 329 R HN 0.390 nan 8.270 nan 0.000 0.440 330 R N -0.049 120.430 120.500 -0.035 0.000 2.320 330 R HA 0.093 4.437 4.340 0.007 0.000 0.211 330 R C -0.232 176.024 176.300 -0.073 0.000 0.931 330 R CA 0.178 56.254 56.100 -0.040 0.000 1.071 330 R CB 0.604 30.890 30.300 -0.023 0.000 1.025 330 R HN 0.039 nan 8.270 nan 0.000 0.495 331 T N 1.202 115.680 114.554 -0.126 0.000 2.743 331 T HA 0.180 4.534 4.350 0.007 0.000 0.293 331 T C -0.086 174.434 174.700 -0.300 0.000 0.945 331 T CA 0.177 62.122 62.100 -0.259 0.000 1.030 331 T CB 1.665 70.287 68.868 -0.411 0.000 0.912 331 T HN -0.086 nan 8.240 nan 0.000 0.483 332 T N 4.648 119.049 114.554 -0.255 0.000 2.833 332 T HA 0.447 4.801 4.350 0.007 0.000 0.297 332 T C -0.416 174.192 174.700 -0.153 0.000 1.015 332 T CA -0.504 61.491 62.100 -0.175 0.000 0.963 332 T CB 0.088 68.919 68.868 -0.061 0.000 0.955 332 T HN 0.281 nan 8.240 nan 0.000 0.449 333 F N 3.348 123.323 119.950 0.043 0.000 2.412 333 F HA 0.409 4.941 4.527 0.008 0.000 0.348 333 F C 0.635 176.453 175.800 0.031 0.000 1.102 333 F CA -1.370 56.655 58.000 0.042 0.000 1.196 333 F CB 0.510 39.542 39.000 0.053 0.000 1.144 333 F HN 0.293 nan 8.300 nan 0.000 0.541 334 I N 3.560 124.281 120.570 0.251 0.000 2.339 334 I HA 0.267 4.441 4.170 0.007 0.000 0.290 334 I C 0.126 176.308 176.117 0.107 0.000 0.994 334 I CA -0.889 60.493 61.300 0.136 0.000 1.191 334 I CB 1.268 39.319 38.000 0.086 0.000 1.343 334 I HN 0.443 nan 8.210 nan 0.000 0.458 335 R N 6.071 126.616 120.500 0.076 0.000 2.401 335 R HA 0.404 4.748 4.340 0.007 0.000 0.299 335 R C -0.862 175.454 176.300 0.027 0.000 1.064 335 R CA -0.115 56.008 56.100 0.039 0.000 1.000 335 R CB 0.418 30.736 30.300 0.029 0.000 0.973 335 R HN 0.528 nan 8.270 nan 0.000 0.438 336 V N 1.115 121.038 119.914 0.015 0.000 2.769 336 V HA 0.626 4.750 4.120 0.007 0.000 0.312 336 V C 0.018 176.114 176.094 0.003 0.000 1.061 336 V CA -0.794 61.513 62.300 0.012 0.000 0.931 336 V CB 1.959 33.791 31.823 0.015 0.000 1.010 336 V HN 0.778 nan 8.190 nan 0.000 0.433 337 T N 0.000 114.556 114.554 0.003 0.000 3.816 337 T HA 0.000 4.354 4.350 0.007 0.000 0.228 337 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 337 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658