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 1yfl_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLNKKYX XXXXXXXXXN DATA SEQUENCE GTDEVYIFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 1.276 122.390 121.223 -0.181 0.000 2.397 2 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 2 L C 1.125 178.085 176.870 0.149 0.000 1.148 2 L CA 0.762 55.550 54.840 -0.085 0.000 0.825 2 L CB 0.995 42.892 42.059 -0.269 0.000 1.117 2 L HN 0.636 nan 8.230 nan 0.000 0.456 3 G N 2.049 110.925 108.800 0.126 0.000 2.543 3 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 3 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 3 G C 0.507 175.514 174.900 0.178 0.000 1.310 3 G CA 0.033 45.215 45.100 0.136 0.000 1.025 3 G HN 0.925 nan 8.290 nan 0.000 0.502 4 A N -0.932 121.965 122.820 0.129 0.000 2.072 4 A HA 0.449 4.769 4.320 -0.000 0.000 0.216 4 A C 1.006 178.690 177.584 0.166 0.000 1.156 4 A CA 1.278 53.397 52.037 0.135 0.000 0.701 4 A CB -0.612 18.375 19.000 -0.022 0.000 0.816 4 A HN 1.071 nan 8.150 nan 0.000 0.458 5 I N -6.177 114.487 120.570 0.157 0.000 3.066 5 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 5 I C -0.277 175.968 176.117 0.213 0.000 1.366 5 I CA -1.336 60.067 61.300 0.172 0.000 0.972 5 I CB 1.558 39.523 38.000 -0.057 0.000 1.307 5 I HN -0.021 nan 8.210 nan 0.000 0.470 6 A N 2.487 125.445 122.820 0.230 0.000 2.477 6 A HA 0.524 4.844 4.320 -0.000 0.000 0.246 6 A C -1.278 176.465 177.584 0.265 0.000 1.078 6 A CA 0.543 52.694 52.037 0.191 0.000 0.770 6 A CB -0.107 18.964 19.000 0.118 0.000 1.011 6 A HN 0.735 nan 8.150 nan 0.000 0.494 7 Y N 0.525 120.871 120.300 0.076 0.000 2.479 7 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 7 Y C 0.413 176.361 175.900 0.081 0.000 1.055 7 Y CA -0.204 57.951 58.100 0.092 0.000 1.023 7 Y CB 1.809 40.332 38.460 0.105 0.000 1.287 7 Y HN 0.694 nan 8.280 nan 0.000 0.447 8 T N 4.009 118.409 114.554 -0.258 0.000 2.908 8 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 8 T C 0.876 175.617 174.700 0.067 0.000 1.019 8 T CA 2.024 64.038 62.100 -0.142 0.000 1.152 8 T CB -0.090 68.583 68.868 -0.325 0.000 0.966 8 T HN 1.241 nan 8.240 nan 0.000 0.540 9 G N 3.665 112.472 108.800 0.011 0.000 2.143 9 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 9 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 9 G C 0.181 175.144 174.900 0.105 0.000 0.991 9 G CA 0.251 45.352 45.100 0.001 0.000 0.689 9 G HN 1.050 nan 8.290 nan 0.000 0.522 10 N N -0.763 118.034 118.700 0.162 0.000 2.207 10 N HA 0.421 5.161 4.740 -0.000 0.000 0.223 10 N C 0.707 176.286 175.510 0.115 0.000 1.339 10 N CA 0.277 53.426 53.050 0.165 0.000 0.889 10 N CB 0.422 39.007 38.487 0.163 0.000 1.128 10 N HN 0.027 nan 8.380 nan 0.000 0.456 11 K N -0.479 119.982 120.400 0.101 0.000 2.706 11 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 11 K C 0.605 177.228 176.600 0.040 0.000 1.102 11 K CA -0.101 56.234 56.287 0.080 0.000 1.058 11 K CB 0.263 32.821 32.500 0.097 0.000 0.779 11 K HN 0.603 nan 8.250 nan 0.000 0.483 12 Q N 0.454 120.280 119.800 0.042 0.000 2.029 12 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 12 Q C 1.773 177.774 176.000 0.002 0.000 0.999 12 Q CA 2.465 58.281 55.803 0.022 0.000 0.857 12 Q CB -0.155 28.598 28.738 0.026 0.000 0.926 12 Q HN 0.304 nan 8.270 nan 0.000 0.415 13 S N -0.516 115.188 115.700 0.006 0.000 2.603 13 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 13 S C 1.498 176.091 174.600 -0.013 0.000 0.967 13 S CA 0.111 58.307 58.200 -0.005 0.000 0.920 13 S CB 0.225 63.426 63.200 0.002 0.000 0.773 13 S HN 0.201 nan 8.310 nan 0.000 0.529 14 L N 0.760 121.978 121.223 -0.009 0.000 2.590 14 L HA 0.507 4.847 4.340 -0.000 0.000 0.227 14 L C 2.617 179.441 176.870 -0.076 0.000 1.099 14 L CA 0.865 55.690 54.840 -0.025 0.000 0.872 14 L CB -0.358 41.708 42.059 0.013 0.000 1.088 14 L HN 0.380 nan 8.230 nan 0.000 0.479 15 L N -0.758 120.421 121.223 -0.073 0.000 2.012 15 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 15 L C 0.355 177.123 176.870 -0.169 0.000 1.073 15 L CA 2.494 57.268 54.840 -0.111 0.000 0.748 15 L CB -2.912 39.109 42.059 -0.063 0.000 0.891 15 L HN 0.234 nan 8.230 nan 0.000 0.431 16 P HA -0.199 nan 4.420 nan 0.000 0.215 16 P C 1.661 178.843 177.300 -0.197 0.000 1.157 16 P CA 1.661 64.674 63.100 -0.145 0.000 0.874 16 P CB 0.083 31.727 31.700 -0.093 0.000 0.790 17 E N -0.071 120.030 120.200 -0.164 0.000 2.031 17 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 17 E C 1.941 178.390 176.600 -0.253 0.000 0.994 17 E CA 1.373 57.679 56.400 -0.157 0.000 0.800 17 E CB -1.328 28.329 29.700 -0.072 0.000 0.752 17 E HN 0.070 nan 8.360 nan 0.000 0.447 18 L N 0.287 121.313 121.223 -0.328 0.000 2.043 18 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 18 L C 2.551 178.811 176.870 -1.017 0.000 1.075 18 L CA 2.002 56.498 54.840 -0.573 0.000 0.752 18 L CB -0.581 41.152 42.059 -0.543 0.000 0.891 18 L HN 0.161 nan 8.230 nan 0.000 0.432 19 K N 0.166 119.918 120.400 -1.081 0.000 2.152 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 19 K C 1.706 177.857 176.600 -0.747 0.000 1.048 19 K CA 1.525 57.023 56.287 -1.314 0.000 0.933 19 K CB -0.278 31.911 32.500 -0.519 0.000 0.721 19 K HN 0.338 nan 8.250 nan 0.000 0.447 20 S N 0.866 116.200 115.700 -0.611 0.000 3.009 20 S HA -0.047 4.423 4.470 -0.000 0.000 0.243 20 S C 0.165 174.240 174.600 -0.876 0.000 1.012 20 S CA 0.098 57.944 58.200 -0.590 0.000 1.113 20 S CB -0.313 62.550 63.200 -0.562 0.000 0.827 20 S HN 0.277 nan 8.310 nan 0.000 0.495 21 H N -0.645 118.261 119.070 -0.273 0.000 3.427 21 H HA 0.256 4.812 4.556 -0.000 0.000 0.262 21 H C -1.136 174.247 175.328 0.092 0.000 1.148 21 H CA -0.606 55.362 56.048 -0.134 0.000 1.048 21 H CB -0.194 29.434 29.762 -0.223 0.000 2.325 21 H HN 0.386 nan 8.280 nan 0.000 0.768 22 F N 3.070 123.016 119.950 -0.007 0.000 2.408 22 F HA 0.453 4.980 4.527 -0.000 0.000 0.344 22 F C -1.630 174.076 175.800 -0.157 0.000 1.112 22 F CA -3.198 54.727 58.000 -0.124 0.000 1.096 22 F CB 0.758 39.838 39.000 0.133 0.000 1.129 22 F HN -0.070 nan 8.300 nan 0.000 0.486 23 P HA 0.261 nan 4.420 nan 0.000 0.277 23 P C -0.603 176.709 177.300 0.019 0.000 1.271 23 P CA -0.671 62.393 63.100 -0.060 0.000 0.795 23 P CB 0.773 32.395 31.700 -0.130 0.000 1.101 24 K N -0.008 120.387 120.400 -0.009 0.000 2.102 24 K HA 0.431 4.751 4.320 -0.000 0.000 0.244 24 K C -0.814 175.785 176.600 -0.001 0.000 1.021 24 K CA -0.129 56.097 56.287 -0.101 0.000 0.913 24 K CB -0.094 32.345 32.500 -0.103 0.000 1.062 24 K HN 0.592 nan 8.250 nan 0.000 0.485 25 Y N -1.800 118.539 120.300 0.065 0.000 2.689 25 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 25 Y C 0.162 176.104 175.900 0.069 0.000 1.208 25 Y CA -1.149 56.997 58.100 0.076 0.000 1.055 25 Y CB 0.396 38.931 38.460 0.125 0.000 1.304 25 Y HN 0.486 nan 8.280 nan 0.000 0.455 26 N N 0.465 119.367 118.700 0.337 0.000 2.197 26 N HA 0.095 4.835 4.740 -0.000 0.000 0.184 26 N C -0.220 175.468 175.510 0.297 0.000 1.030 26 N CA 0.980 54.163 53.050 0.221 0.000 0.851 26 N CB 0.181 38.749 38.487 0.135 0.000 1.003 26 N HN 0.707 nan 8.380 nan 0.000 0.430 27 R N -0.957 119.709 120.500 0.278 0.000 2.808 27 R HA 0.296 4.636 4.340 -0.000 0.000 0.272 27 R C -1.783 174.410 176.300 -0.177 0.000 0.995 27 R CA -0.600 55.577 56.100 0.128 0.000 0.917 27 R CB 1.107 31.431 30.300 0.039 0.000 1.217 27 R HN -0.077 nan 8.270 nan 0.000 0.471 28 F N 3.388 123.086 119.950 -0.420 0.000 2.427 28 F HA 0.440 4.967 4.527 -0.000 0.000 0.348 28 F C -1.181 174.391 175.800 -0.379 0.000 1.125 28 F CA -0.652 56.953 58.000 -0.659 0.000 0.989 28 F CB 1.543 40.112 39.000 -0.718 0.000 1.165 28 F HN 0.093 nan 8.300 nan 0.000 0.442 29 V N 5.486 125.163 119.914 -0.396 0.000 2.328 29 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 29 V C -0.604 175.408 176.094 -0.137 0.000 1.021 29 V CA -0.687 61.499 62.300 -0.191 0.000 0.838 29 V CB 1.250 32.930 31.823 -0.238 0.000 0.999 29 V HN 0.550 nan 8.190 nan 0.000 0.447 30 D N 4.135 124.597 120.400 0.103 0.000 2.524 30 D HA 0.191 4.831 4.640 -0.000 0.000 0.222 30 D C 0.911 177.192 176.300 -0.032 0.000 1.142 30 D CA -0.361 53.733 54.000 0.158 0.000 0.973 30 D CB 1.141 42.053 40.800 0.186 0.000 1.025 30 D HN 0.325 nan 8.370 nan 0.000 0.519 31 L N 2.251 123.368 121.223 -0.177 0.000 2.187 31 L HA -0.002 4.338 4.340 -0.000 0.000 0.213 31 L C 0.115 176.598 176.870 -0.646 0.000 1.100 31 L CA 1.457 56.043 54.840 -0.424 0.000 0.765 31 L CB -0.375 41.343 42.059 -0.568 0.000 0.904 31 L HN 0.231 nan 8.230 nan 0.000 0.437 32 F N -1.816 118.067 119.950 -0.112 0.000 2.691 32 F HA 0.206 4.733 4.527 -0.000 0.000 0.371 32 F C 1.208 176.952 175.800 -0.093 0.000 1.159 32 F CA -0.754 57.159 58.000 -0.146 0.000 1.174 32 F CB 0.009 38.861 39.000 -0.248 0.000 1.419 32 F HN -0.014 nan 8.300 nan 0.000 0.514 33 C N -0.768 118.570 119.300 0.063 0.000 2.533 33 C HA 0.487 4.947 4.460 -0.000 0.000 0.272 33 C C 2.132 177.075 174.990 -0.077 0.000 1.371 33 C CA 0.255 59.296 59.018 0.038 0.000 1.758 33 C CB -0.958 26.810 27.740 0.047 0.000 1.972 33 C HN 1.003 nan 8.230 nan 0.000 0.522 34 G N 1.741 110.437 108.800 -0.173 0.000 2.699 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.347 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.347 34 G C 1.216 175.683 174.900 -0.723 0.000 1.225 34 G CA 1.144 45.865 45.100 -0.630 0.000 0.973 34 G HN 1.332 nan 8.290 nan 0.000 0.551 35 G N -0.478 107.737 108.800 -0.975 0.000 2.776 35 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 35 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 35 G C 1.045 175.867 174.900 -0.130 0.000 1.145 35 G CA 0.938 45.809 45.100 -0.382 0.000 0.791 35 G HN 1.628 nan 8.290 nan 0.000 0.530 36 L N 0.147 121.285 121.223 -0.140 0.000 4.429 36 L HA -0.289 4.051 4.340 -0.000 0.000 0.422 36 L C 2.424 179.269 176.870 -0.041 0.000 1.149 36 L CA 0.400 55.178 54.840 -0.104 0.000 0.972 36 L CB -2.396 39.553 42.059 -0.182 0.000 2.059 36 L HN 0.474 nan 8.230 nan 0.000 0.870 37 S N -1.748 113.951 115.700 -0.001 0.000 2.419 37 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 37 S C 1.457 176.050 174.600 -0.011 0.000 1.016 37 S CA 1.256 59.474 58.200 0.030 0.000 0.974 37 S CB 0.021 63.253 63.200 0.053 0.000 0.786 37 S HN 0.344 nan 8.310 nan 0.000 0.492 38 V N 1.499 121.389 119.914 -0.041 0.000 2.326 38 V HA -0.036 4.084 4.120 -0.000 0.000 0.238 38 V C 2.821 178.772 176.094 -0.238 0.000 1.038 38 V CA 1.620 63.850 62.300 -0.117 0.000 1.032 38 V CB -1.254 30.520 31.823 -0.081 0.000 0.675 38 V HN 0.505 nan 8.190 nan 0.000 0.467 39 S N 0.587 116.150 115.700 -0.228 0.000 2.372 39 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 39 S C 1.926 176.354 174.600 -0.286 0.000 1.044 39 S CA 1.800 59.810 58.200 -0.316 0.000 1.050 39 S CB -0.559 62.510 63.200 -0.217 0.000 0.901 39 S HN 0.417 nan 8.310 nan 0.000 0.447 40 L N 1.230 122.334 121.223 -0.197 0.000 2.353 40 L HA -0.058 4.282 4.340 -0.000 0.000 0.220 40 L C 0.674 177.423 176.870 -0.203 0.000 1.133 40 L CA 0.825 55.537 54.840 -0.214 0.000 0.798 40 L CB -0.320 41.646 42.059 -0.154 0.000 0.922 40 L HN 0.324 nan 8.230 nan 0.000 0.445 41 N N -0.305 118.307 118.700 -0.148 0.000 2.467 41 N HA 0.167 4.907 4.740 -0.000 0.000 0.278 41 N C -0.526 174.923 175.510 -0.101 0.000 1.306 41 N CA 0.169 53.170 53.050 -0.083 0.000 0.905 41 N CB 1.295 39.788 38.487 0.010 0.000 1.236 41 N HN 0.063 nan 8.380 nan 0.000 0.509 42 V N -2.458 117.349 119.914 -0.180 0.000 3.130 42 V HA 0.554 4.674 4.120 -0.000 0.000 0.310 42 V C -0.457 175.598 176.094 -0.065 0.000 1.158 42 V CA -1.261 60.959 62.300 -0.134 0.000 1.029 42 V CB 1.961 33.516 31.823 -0.447 0.000 1.057 42 V HN -0.032 nan 8.190 nan 0.000 0.436 43 N N 1.761 120.517 118.700 0.092 0.000 2.497 43 N HA 0.315 5.055 4.740 -0.000 0.000 0.271 43 N C 0.443 176.052 175.510 0.166 0.000 1.142 43 N CA 0.484 53.593 53.050 0.098 0.000 0.965 43 N CB 1.565 40.100 38.487 0.081 0.000 1.077 43 N HN 1.183 nan 8.380 nan 0.000 0.462 44 G N 1.905 110.741 108.800 0.061 0.000 2.699 44 G HA2 0.152 4.112 3.960 -0.000 0.000 0.246 44 G HA3 0.152 4.112 3.960 -0.000 0.000 0.246 44 G C -2.042 172.957 174.900 0.164 0.000 1.219 44 G CA -0.565 44.570 45.100 0.059 0.000 0.866 44 G HN 0.389 nan 8.290 nan 0.000 0.572 45 P HA 0.345 nan 4.420 nan 0.000 0.277 45 P C -0.806 176.510 177.300 0.027 0.000 1.240 45 P CA -0.315 62.811 63.100 0.042 0.000 0.798 45 P CB 1.642 33.362 31.700 0.033 0.000 0.979 46 V N 3.226 123.096 119.914 -0.073 0.000 2.540 46 V HA 0.259 4.379 4.120 -0.000 0.000 0.302 46 V C 0.129 176.132 176.094 -0.152 0.000 1.035 46 V CA -0.733 61.500 62.300 -0.113 0.000 0.873 46 V CB 1.614 33.300 31.823 -0.228 0.000 0.992 46 V HN 0.408 nan 8.190 nan 0.000 0.428 47 L N 4.794 125.961 121.223 -0.093 0.000 2.360 47 L HA 0.745 5.085 4.340 -0.000 0.000 0.265 47 L C 0.597 177.404 176.870 -0.105 0.000 1.066 47 L CA -0.243 54.532 54.840 -0.110 0.000 0.929 47 L CB 0.450 42.466 42.059 -0.072 0.000 1.306 47 L HN 0.773 nan 8.230 nan 0.000 0.434 48 A N 3.914 126.617 122.820 -0.197 0.000 2.395 48 A HA 0.454 4.774 4.320 -0.000 0.000 0.286 48 A C -0.136 177.473 177.584 0.043 0.000 1.193 48 A CA -0.171 51.808 52.037 -0.096 0.000 0.852 48 A CB -0.425 18.454 19.000 -0.203 0.000 1.118 48 A HN 0.777 nan 8.150 nan 0.000 0.524 49 N N 2.081 120.796 118.700 0.025 0.000 2.346 49 N HA 0.453 5.193 4.740 -0.000 0.000 0.289 49 N C -1.937 173.566 175.510 -0.011 0.000 1.027 49 N CA -0.423 52.636 53.050 0.014 0.000 0.864 49 N CB 1.761 40.213 38.487 -0.058 0.000 1.370 49 N HN 0.531 nan 8.380 nan 0.000 0.481 50 D N 3.883 124.293 120.400 0.017 0.000 2.990 50 D HA 0.189 4.829 4.640 -0.000 0.000 0.227 50 D C 0.783 177.057 176.300 -0.043 0.000 1.249 50 D CA -0.476 53.516 54.000 -0.014 0.000 0.891 50 D CB 1.850 42.663 40.800 0.022 0.000 1.647 50 D HN 0.616 nan 8.370 nan 0.000 0.530 51 I N 1.867 122.374 120.570 -0.105 0.000 2.248 51 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 51 I C 0.936 176.954 176.117 -0.165 0.000 1.107 51 I CA 1.117 62.311 61.300 -0.178 0.000 1.373 51 I CB 0.172 37.957 38.000 -0.358 0.000 1.055 51 I HN 0.342 nan 8.210 nan 0.000 0.418 52 Q N 1.706 121.436 119.800 -0.116 0.000 2.442 52 Q HA -0.156 4.184 4.340 -0.000 0.000 0.244 52 Q C 0.872 176.875 176.000 0.004 0.000 1.302 52 Q CA 0.378 56.182 55.803 0.002 0.000 0.889 52 Q CB 0.601 29.407 28.738 0.114 0.000 1.578 52 Q HN 0.519 nan 8.270 nan 0.000 0.526 53 E N 3.068 123.272 120.200 0.008 0.000 2.160 53 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 53 E C -0.938 175.664 176.600 0.003 0.000 0.991 53 E CA 0.932 57.337 56.400 0.008 0.000 0.810 53 E CB -0.052 29.661 29.700 0.022 0.000 0.742 53 E HN 0.410 nan 8.360 nan 0.000 0.466 54 P HA -0.123 nan 4.420 nan 0.000 0.218 54 P C 0.912 178.176 177.300 -0.060 0.000 1.149 54 P CA 1.194 64.326 63.100 0.054 0.000 0.817 54 P CB 0.037 31.830 31.700 0.155 0.000 0.785 55 I N -1.500 118.996 120.570 -0.123 0.000 2.333 55 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 55 I C 2.051 177.779 176.117 -0.649 0.000 1.106 55 I CA 0.985 62.067 61.300 -0.365 0.000 1.411 55 I CB -0.637 37.192 38.000 -0.285 0.000 1.082 55 I HN -0.127 nan 8.210 nan 0.000 0.420 56 I N 0.916 121.277 120.570 -0.349 0.000 2.208 56 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 56 I C 2.501 178.460 176.117 -0.264 0.000 1.097 56 I CA 1.554 62.709 61.300 -0.242 0.000 1.363 56 I CB -1.189 36.805 38.000 -0.010 0.000 1.051 56 I HN 0.290 nan 8.210 nan 0.000 0.413 57 E N 0.093 120.190 120.200 -0.172 0.000 2.265 57 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 57 E C 2.081 178.584 176.600 -0.162 0.000 0.996 57 E CA 0.720 57.053 56.400 -0.111 0.000 0.832 57 E CB -0.269 29.409 29.700 -0.036 0.000 0.756 57 E HN 0.519 nan 8.360 nan 0.000 0.491 58 M N -0.662 118.760 119.600 -0.295 0.000 2.236 58 M HA -0.144 4.336 4.480 -0.000 0.000 0.266 58 M C 1.550 177.633 176.300 -0.361 0.000 1.070 58 M CA 1.130 56.242 55.300 -0.312 0.000 1.137 58 M CB -0.011 32.355 32.600 -0.390 0.000 1.378 58 M HN -0.029 nan 8.290 nan 0.000 0.426 59 Y N 1.109 121.160 120.300 -0.415 0.000 2.114 59 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 59 Y C 2.320 178.021 175.900 -0.333 0.000 1.143 59 Y CA 1.406 59.158 58.100 -0.581 0.000 1.135 59 Y CB -1.076 36.779 38.460 -1.008 0.000 0.980 59 Y HN 0.195 nan 8.280 nan 0.000 0.499 60 K N -0.295 120.007 120.400 -0.165 0.000 2.160 60 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 60 K C 2.256 178.872 176.600 0.026 0.000 1.047 60 K CA 1.631 57.912 56.287 -0.009 0.000 0.930 60 K CB -0.135 32.370 32.500 0.009 0.000 0.720 60 K HN 0.061 nan 8.250 nan 0.000 0.450 61 R N 1.487 121.973 120.500 -0.023 0.000 2.057 61 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 61 R C 2.033 178.350 176.300 0.028 0.000 1.136 61 R CA 1.181 57.284 56.100 0.004 0.000 0.952 61 R CB -0.809 29.483 30.300 -0.014 0.000 0.848 61 R HN 0.094 nan 8.270 nan 0.000 0.430 62 L N 0.482 121.683 121.223 -0.037 0.000 2.103 62 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 62 L C 2.303 179.278 176.870 0.174 0.000 1.080 62 L CA 1.605 56.440 54.840 -0.008 0.000 0.764 62 L CB -0.538 41.330 42.059 -0.319 0.000 0.890 62 L HN 0.271 nan 8.230 nan 0.000 0.435 63 I N -0.027 120.689 120.570 0.244 0.000 2.623 63 I HA -0.301 3.869 4.170 -0.000 0.000 0.261 63 I C 0.686 176.877 176.117 0.123 0.000 1.204 63 I CA 1.557 62.979 61.300 0.204 0.000 1.444 63 I CB -0.421 37.683 38.000 0.174 0.000 1.094 63 I HN 0.482 nan 8.210 nan 0.000 0.451 64 N N -0.746 118.025 118.700 0.120 0.000 2.299 64 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 64 N C -0.189 175.396 175.510 0.124 0.000 1.254 64 N CA -0.249 52.864 53.050 0.103 0.000 0.879 64 N CB 1.184 39.718 38.487 0.079 0.000 1.214 64 N HN 0.110 nan 8.380 nan 0.000 0.510 65 V N -1.603 118.417 119.914 0.177 0.000 3.166 65 V HA 0.824 4.944 4.120 -0.000 0.000 0.317 65 V C -0.209 176.083 176.094 0.330 0.000 1.136 65 V CA -0.707 61.713 62.300 0.200 0.000 1.035 65 V CB 1.806 33.734 31.823 0.176 0.000 1.110 65 V HN 0.098 nan 8.190 nan 0.000 0.450 66 S N 0.793 116.663 115.700 0.285 0.000 2.600 66 S HA 0.357 4.827 4.470 -0.000 0.000 0.300 66 S C 0.164 174.841 174.600 0.129 0.000 1.087 66 S CA -0.471 57.938 58.200 0.347 0.000 0.965 66 S CB 1.580 64.907 63.200 0.211 0.000 1.089 66 S HN 1.256 nan 8.310 nan 0.000 0.496 67 W N 1.911 123.062 121.300 -0.248 0.000 2.747 67 W HA -0.067 4.593 4.660 -0.000 0.000 0.244 67 W C -0.285 176.100 176.519 -0.223 0.000 1.270 67 W CA 0.991 57.975 57.345 -0.601 0.000 1.333 67 W CB -0.153 28.968 29.460 -0.564 0.000 1.139 67 W HN 0.789 nan 8.180 nan 0.000 0.662 68 D N -0.022 120.308 120.400 -0.115 0.000 2.277 68 D HA -0.129 4.511 4.640 -0.000 0.000 0.209 68 D C 1.286 177.470 176.300 -0.194 0.000 0.970 68 D CA 0.741 54.649 54.000 -0.154 0.000 0.874 68 D CB -0.121 40.672 40.800 -0.012 0.000 0.982 68 D HN 0.158 nan 8.370 nan 0.000 0.504 69 D N 0.950 121.272 120.400 -0.131 0.000 2.218 69 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 69 D C 2.273 178.477 176.300 -0.161 0.000 0.976 69 D CA 0.399 54.346 54.000 -0.089 0.000 0.853 69 D CB 0.031 40.825 40.800 -0.010 0.000 0.939 69 D HN 0.099 nan 8.370 nan 0.000 0.481 70 V N 0.876 120.591 119.914 -0.332 0.000 2.453 70 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 70 V C 2.561 178.369 176.094 -0.477 0.000 1.048 70 V CA 0.996 63.042 62.300 -0.423 0.000 1.049 70 V CB -0.344 31.000 31.823 -0.799 0.000 0.672 70 V HN 0.145 nan 8.190 nan 0.000 0.457 71 L N 0.281 121.158 121.223 -0.577 0.000 2.109 71 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 71 L C 2.954 179.711 176.870 -0.188 0.000 1.086 71 L CA 1.817 56.422 54.840 -0.392 0.000 0.760 71 L CB -0.859 40.977 42.059 -0.372 0.000 0.910 71 L HN 0.383 nan 8.230 nan 0.000 0.437 72 K N -0.086 120.225 120.400 -0.148 0.000 2.063 72 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 72 K C 1.947 178.535 176.600 -0.020 0.000 1.048 72 K CA 2.065 58.312 56.287 -0.066 0.000 0.928 72 K CB -1.431 31.041 32.500 -0.046 0.000 0.713 72 K HN 0.167 nan 8.250 nan 0.000 0.442 73 V N 1.028 120.932 119.914 -0.017 0.000 2.548 73 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 73 V C 2.396 178.550 176.094 0.100 0.000 1.055 73 V CA 1.457 63.802 62.300 0.075 0.000 1.065 73 V CB -0.334 31.514 31.823 0.041 0.000 0.681 73 V HN 0.526 nan 8.190 nan 0.000 0.462 74 I N 0.437 121.003 120.570 -0.006 0.000 2.286 74 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 74 I C 2.901 179.043 176.117 0.042 0.000 1.104 74 I CA 1.651 62.958 61.300 0.011 0.000 1.397 74 I CB -0.716 37.256 38.000 -0.047 0.000 1.072 74 I HN 0.353 nan 8.210 nan 0.000 0.417 75 K N 0.917 121.320 120.400 0.006 0.000 1.978 75 K HA -0.275 4.045 4.320 -0.000 0.000 0.214 75 K C 2.002 178.613 176.600 0.019 0.000 1.049 75 K CA 1.995 58.284 56.287 0.004 0.000 0.939 75 K CB -1.476 31.013 32.500 -0.019 0.000 0.721 75 K HN 0.498 nan 8.250 nan 0.000 0.441 76 Q N -1.468 118.344 119.800 0.021 0.000 2.224 76 Q HA -0.244 4.096 4.340 -0.000 0.000 0.213 76 Q C 1.360 177.294 176.000 -0.110 0.000 0.998 76 Q CA 2.480 58.260 55.803 -0.039 0.000 0.895 76 Q CB -0.288 28.437 28.738 -0.021 0.000 0.926 76 Q HN 0.799 nan 8.270 nan 0.000 0.417 77 Y N -0.530 119.739 120.300 -0.051 0.000 2.485 77 Y HA 0.230 4.780 4.550 -0.000 0.000 0.260 77 Y C 0.640 176.503 175.900 -0.062 0.000 1.173 77 Y CA 0.535 58.599 58.100 -0.059 0.000 1.252 77 Y CB 0.478 38.895 38.460 -0.073 0.000 1.123 77 Y HN 0.106 nan 8.280 nan 0.000 0.524 78 K N 0.968 121.411 120.400 0.071 0.000 4.418 78 K HA -0.197 4.123 4.320 -0.000 0.000 0.285 78 K C -0.710 175.907 176.600 0.029 0.000 0.874 78 K CA 1.142 57.448 56.287 0.031 0.000 0.844 78 K CB -2.721 29.782 32.500 0.006 0.000 1.691 78 K HN 0.525 nan 8.250 nan 0.000 0.433 79 L N 0.585 121.819 121.223 0.017 0.000 2.334 79 L HA 0.821 5.161 4.340 -0.000 0.000 0.275 79 L C 0.973 177.872 176.870 0.047 0.000 1.036 79 L CA -0.084 54.735 54.840 -0.035 0.000 0.807 79 L CB 2.231 44.152 42.059 -0.230 0.000 1.231 79 L HN 0.988 nan 8.230 nan 0.000 0.438 80 S N 0.190 115.954 115.700 0.107 0.000 2.694 80 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 80 S C 0.018 174.781 174.600 0.271 0.000 1.180 80 S CA -0.976 57.323 58.200 0.166 0.000 0.864 80 S CB 1.269 64.532 63.200 0.104 0.000 1.198 80 S HN 0.527 nan 8.310 nan 0.000 0.499 81 K N 0.619 121.130 120.400 0.186 0.000 2.520 81 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 81 K C 1.380 178.162 176.600 0.303 0.000 1.043 81 K CA 1.634 58.018 56.287 0.162 0.000 0.944 81 K CB -0.423 32.119 32.500 0.069 0.000 0.770 81 K HN 0.779 nan 8.250 nan 0.000 0.480 82 T N -3.836 110.897 114.554 0.298 0.000 2.969 82 T HA -0.023 4.327 4.350 -0.000 0.000 0.258 82 T C 1.031 175.746 174.700 0.025 0.000 0.962 82 T CA -0.130 62.107 62.100 0.229 0.000 0.903 82 T CB 0.129 69.061 68.868 0.107 0.000 1.177 82 T HN 0.030 nan 8.240 nan 0.000 0.511 83 S N 1.889 117.602 115.700 0.022 0.000 3.797 83 S HA 0.109 4.579 4.470 -0.000 0.000 0.187 83 S C 1.322 175.614 174.600 -0.514 0.000 1.165 83 S CA -0.094 58.020 58.200 -0.145 0.000 1.013 83 S CB -0.308 62.869 63.200 -0.039 0.000 1.456 83 S HN 0.635 nan 8.310 nan 0.000 0.442 84 K N 1.488 121.383 120.400 -0.841 0.000 2.026 84 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 84 K C 1.775 178.169 176.600 -0.344 0.000 1.048 84 K CA 1.501 57.122 56.287 -1.110 0.000 0.929 84 K CB -0.097 31.974 32.500 -0.715 0.000 0.713 84 K HN 0.365 nan 8.250 nan 0.000 0.439 85 E N 1.084 121.167 120.200 -0.195 0.000 2.031 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 85 E C 1.994 178.567 176.600 -0.045 0.000 0.994 85 E CA 1.554 57.909 56.400 -0.076 0.000 0.800 85 E CB -0.239 29.428 29.700 -0.056 0.000 0.752 85 E HN 0.401 nan 8.360 nan 0.000 0.447 86 E N 0.492 120.662 120.200 -0.049 0.000 2.085 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 86 E C 1.796 178.393 176.600 -0.004 0.000 0.994 86 E CA 0.897 57.304 56.400 0.011 0.000 0.801 86 E CB -0.499 29.210 29.700 0.015 0.000 0.743 86 E HN 0.225 nan 8.360 nan 0.000 0.453 87 F N 1.084 120.916 119.950 -0.198 0.000 2.043 87 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 87 F C 1.848 177.619 175.800 -0.048 0.000 1.121 87 F CA 1.515 59.428 58.000 -0.144 0.000 1.199 87 F CB -0.460 38.417 39.000 -0.204 0.000 0.968 87 F HN -0.037 nan 8.300 nan 0.000 0.478 88 L N 0.300 121.459 121.223 -0.106 0.000 2.129 88 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 88 L C 2.674 179.459 176.870 -0.142 0.000 1.087 88 L CA 1.856 56.616 54.840 -0.134 0.000 0.757 88 L CB -0.676 41.404 42.059 0.035 0.000 0.896 88 L HN 0.243 nan 8.230 nan 0.000 0.434 89 K N 0.078 120.432 120.400 -0.076 0.000 2.007 89 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 89 K C 2.169 178.764 176.600 -0.007 0.000 1.047 89 K CA 1.212 57.502 56.287 0.005 0.000 0.937 89 K CB -0.123 32.433 32.500 0.094 0.000 0.718 89 K HN 0.066 nan 8.250 nan 0.000 0.438 90 L N 2.147 123.294 121.223 -0.126 0.000 1.990 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 90 L C 2.453 179.164 176.870 -0.264 0.000 1.072 90 L CA 1.785 56.395 54.840 -0.383 0.000 0.755 90 L CB -0.691 40.949 42.059 -0.698 0.000 0.889 90 L HN 0.185 nan 8.230 nan 0.000 0.432 91 R N -0.529 119.757 120.500 -0.356 0.000 2.115 91 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 91 R C 2.373 178.662 176.300 -0.019 0.000 1.133 91 R CA 2.297 58.262 56.100 -0.225 0.000 0.935 91 R CB -0.484 29.646 30.300 -0.283 0.000 0.853 91 R HN 0.611 nan 8.270 nan 0.000 0.433 92 E N -0.089 120.093 120.200 -0.031 0.000 2.049 92 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 92 E C 1.600 178.209 176.600 0.014 0.000 1.007 92 E CA 1.946 58.351 56.400 0.008 0.000 0.809 92 E CB -0.063 29.640 29.700 0.005 0.000 0.749 92 E HN 0.363 nan 8.360 nan 0.000 0.450 93 D N -0.448 119.971 120.400 0.032 0.000 2.106 93 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 93 D C 1.780 178.095 176.300 0.025 0.000 0.997 93 D CA 1.298 55.330 54.000 0.053 0.000 0.834 93 D CB -0.550 40.335 40.800 0.141 0.000 0.956 93 D HN 0.323 nan 8.370 nan 0.000 0.448 94 Y N 2.252 122.511 120.300 -0.069 0.000 2.165 94 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 94 Y C 1.848 177.731 175.900 -0.027 0.000 1.155 94 Y CA 1.530 59.586 58.100 -0.074 0.000 1.164 94 Y CB -0.396 37.970 38.460 -0.156 0.000 0.978 94 Y HN -0.062 nan 8.280 nan 0.000 0.513 95 N N 0.567 119.149 118.700 -0.196 0.000 2.223 95 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 95 N C 1.571 176.955 175.510 -0.210 0.000 1.016 95 N CA 1.617 54.538 53.050 -0.214 0.000 0.863 95 N CB -0.143 38.335 38.487 -0.015 0.000 0.983 95 N HN 0.545 nan 8.380 nan 0.000 0.429 96 K N 0.219 120.531 120.400 -0.147 0.000 1.995 96 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 96 K C 2.350 178.873 176.600 -0.128 0.000 1.041 96 K CA 1.590 57.816 56.287 -0.102 0.000 0.942 96 K CB -0.565 31.904 32.500 -0.051 0.000 0.731 96 K HN 0.261 nan 8.250 nan 0.000 0.439 97 T N -1.074 113.402 114.554 -0.130 0.000 2.857 97 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 97 T C 0.822 175.422 174.700 -0.167 0.000 1.048 97 T CA 0.555 62.592 62.100 -0.106 0.000 1.139 97 T CB 0.018 68.861 68.868 -0.042 0.000 0.874 97 T HN 0.093 nan 8.240 nan 0.000 0.455 98 R N 0.920 121.193 120.500 -0.379 0.000 3.936 98 R HA -0.115 4.225 4.340 -0.000 0.000 0.366 98 R C -0.504 175.760 176.300 -0.060 0.000 1.158 98 R CA 0.784 56.608 56.100 -0.460 0.000 0.969 98 R CB -2.983 27.174 30.300 -0.237 0.000 1.504 98 R HN 0.761 nan 8.270 nan 0.000 0.538 99 D N 1.024 121.455 120.400 0.052 0.000 2.382 99 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 99 D C -1.168 175.290 176.300 0.263 0.000 1.224 99 D CA -1.752 52.333 54.000 0.141 0.000 0.894 99 D CB 0.958 41.824 40.800 0.109 0.000 1.127 99 D HN -0.009 nan 8.370 nan 0.000 0.487 100 P HA -0.214 nan 4.420 nan 0.000 0.215 100 P C 1.764 179.094 177.300 0.050 0.000 1.163 100 P CA 0.554 63.717 63.100 0.105 0.000 0.894 100 P CB 0.006 31.721 31.700 0.025 0.000 0.791 101 L N -0.769 120.495 121.223 0.068 0.000 2.151 101 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 101 L C 1.917 178.838 176.870 0.085 0.000 1.084 101 L CA 2.073 56.969 54.840 0.094 0.000 0.764 101 L CB -1.189 40.921 42.059 0.085 0.000 0.891 101 L HN 0.053 nan 8.230 nan 0.000 0.435 102 L N -0.921 120.326 121.223 0.039 0.000 2.109 102 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 102 L C 2.580 179.281 176.870 -0.283 0.000 1.086 102 L CA 0.610 55.416 54.840 -0.058 0.000 0.760 102 L CB -0.433 41.652 42.059 0.044 0.000 0.910 102 L HN 0.319 nan 8.230 nan 0.000 0.437 103 L N -0.771 120.150 121.223 -0.503 0.000 2.046 103 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 103 L C 2.500 179.140 176.870 -0.382 0.000 1.077 103 L CA 1.813 56.128 54.840 -0.876 0.000 0.747 103 L CB -0.858 40.647 42.059 -0.923 0.000 0.896 103 L HN 0.162 nan 8.230 nan 0.000 0.432 104 Y N -0.291 119.855 120.300 -0.257 0.000 2.128 104 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 104 Y C 2.305 178.281 175.900 0.128 0.000 1.154 104 Y CA 2.240 60.280 58.100 -0.100 0.000 1.149 104 Y CB -0.677 37.760 38.460 -0.038 0.000 0.976 104 Y HN 0.055 nan 8.280 nan 0.000 0.505 105 V N 0.370 120.281 119.914 -0.006 0.000 2.407 105 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 105 V C 2.541 178.690 176.094 0.092 0.000 1.055 105 V CA 1.878 64.212 62.300 0.056 0.000 1.049 105 V CB -0.869 30.962 31.823 0.015 0.000 0.662 105 V HN 0.437 nan 8.190 nan 0.000 0.455 106 L N 0.386 121.544 121.223 -0.109 0.000 1.970 106 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 106 L C 2.791 179.682 176.870 0.035 0.000 1.071 106 L CA 2.352 57.119 54.840 -0.123 0.000 0.751 106 L CB -1.166 40.426 42.059 -0.779 0.000 0.889 106 L HN 0.581 nan 8.230 nan 0.000 0.432 107 H N -0.278 118.670 119.070 -0.204 0.000 2.466 107 H HA -0.261 4.295 4.556 -0.000 0.000 0.297 107 H C 1.964 177.190 175.328 -0.170 0.000 1.113 107 H CA 1.889 57.867 56.048 -0.117 0.000 1.273 107 H CB -0.559 29.055 29.762 -0.247 0.000 1.371 107 H HN 0.287 nan 8.280 nan 0.000 0.528 108 F N 1.175 120.628 119.950 -0.829 0.000 2.325 108 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 108 F C 2.202 177.618 175.800 -0.641 0.000 1.090 108 F CA 1.039 58.502 58.000 -0.895 0.000 1.392 108 F CB -0.151 38.304 39.000 -0.908 0.000 1.053 108 F HN 0.345 nan 8.300 nan 0.000 0.521 109 H N -1.446 117.663 119.070 0.066 0.000 2.549 109 H HA 0.324 4.880 4.556 -0.000 0.000 0.279 109 H C 1.251 176.454 175.328 -0.209 0.000 1.018 109 H CA 0.409 56.457 56.048 -0.000 0.000 1.175 109 H CB -0.294 29.662 29.762 0.323 0.000 1.485 109 H HN 0.123 nan 8.280 nan 0.000 0.543 110 G N 0.274 109.117 108.800 0.072 0.000 2.477 110 G HA2 0.241 4.201 3.960 -0.000 0.000 0.304 110 G HA3 0.241 4.201 3.960 -0.000 0.000 0.304 110 G C -0.792 174.078 174.900 -0.049 0.000 1.175 110 G CA -0.690 44.452 45.100 0.071 0.000 0.907 110 G HN 0.203 nan 8.290 nan 0.000 0.509 111 F N 1.446 121.306 119.950 -0.150 0.000 2.506 111 F HA 0.154 4.681 4.527 -0.000 0.000 0.387 111 F C 1.292 177.025 175.800 -0.111 0.000 1.053 111 F CA 0.901 58.812 58.000 -0.148 0.000 1.083 111 F CB -0.113 38.826 39.000 -0.101 0.000 1.010 111 F HN 0.529 nan 8.300 nan 0.000 0.551 112 S N 4.158 119.621 115.700 -0.395 0.000 3.521 112 S HA -0.318 4.152 4.470 -0.000 0.000 0.328 112 S C 0.447 174.977 174.600 -0.116 0.000 1.165 112 S CA 0.800 58.823 58.200 -0.296 0.000 0.941 112 S CB -1.827 61.180 63.200 -0.321 0.000 0.951 112 S HN 0.980 nan 8.310 nan 0.000 0.539 113 N N -1.655 117.000 118.700 -0.075 0.000 2.708 113 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 113 N C 0.043 175.589 175.510 0.059 0.000 1.123 113 N CA 1.518 54.561 53.050 -0.010 0.000 0.739 113 N CB -1.165 37.304 38.487 -0.029 0.000 1.113 113 N HN 0.798 nan 8.380 nan 0.000 0.561 114 M N 1.043 120.675 119.600 0.053 0.000 2.245 114 M HA 0.158 4.638 4.480 -0.000 0.000 0.344 114 M C 0.208 176.547 176.300 0.066 0.000 1.170 114 M CA 0.460 55.769 55.300 0.015 0.000 1.135 114 M CB 0.376 32.985 32.600 0.016 0.000 1.574 114 M HN 0.075 nan 8.290 nan 0.000 0.452 115 I N 5.596 126.196 120.570 0.049 0.000 2.523 115 I HA 0.288 4.458 4.170 -0.000 0.000 0.281 115 I C -0.233 175.871 176.117 -0.022 0.000 1.126 115 I CA -0.319 61.073 61.300 0.152 0.000 1.187 115 I CB 0.316 38.474 38.000 0.263 0.000 1.478 115 I HN 0.679 nan 8.210 nan 0.000 0.522 116 R N 5.798 126.119 120.500 -0.298 0.000 2.221 116 R HA 0.590 4.930 4.340 -0.000 0.000 0.327 116 R C -0.908 175.267 176.300 -0.209 0.000 1.033 116 R CA -0.266 55.694 56.100 -0.233 0.000 0.887 116 R CB 0.817 30.964 30.300 -0.256 0.000 1.057 116 R HN 0.479 nan 8.270 nan 0.000 0.455 117 I N 4.753 125.313 120.570 -0.017 0.000 2.433 117 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 117 I C -0.148 175.998 176.117 0.048 0.000 1.001 117 I CA -1.160 60.184 61.300 0.073 0.000 1.119 117 I CB 1.843 39.953 38.000 0.182 0.000 1.289 117 I HN 0.760 nan 8.210 nan 0.000 0.438 118 N N 3.176 121.905 118.700 0.048 0.000 2.514 118 N HA 0.085 4.825 4.740 -0.000 0.000 0.299 118 N C 0.490 176.035 175.510 0.058 0.000 1.292 118 N CA -0.399 52.668 53.050 0.028 0.000 0.963 118 N CB 0.248 38.742 38.487 0.013 0.000 1.124 118 N HN 0.492 nan 8.380 nan 0.000 0.580 119 D N -1.149 119.277 120.400 0.044 0.000 2.178 119 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 119 D C 0.927 177.261 176.300 0.057 0.000 0.974 119 D CA 0.998 55.032 54.000 0.058 0.000 0.841 119 D CB 0.052 40.877 40.800 0.042 0.000 0.953 119 D HN 0.341 nan 8.370 nan 0.000 0.478 120 K N -0.432 119.995 120.400 0.046 0.000 2.365 120 K HA 0.066 4.386 4.320 -0.000 0.000 0.199 120 K C 1.545 178.173 176.600 0.046 0.000 1.045 120 K CA 0.893 57.203 56.287 0.038 0.000 0.962 120 K CB -0.158 32.359 32.500 0.029 0.000 0.759 120 K HN 0.277 nan 8.250 nan 0.000 0.469 121 G N 1.495 110.338 108.800 0.073 0.000 2.141 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.231 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.231 121 G C -0.098 174.874 174.900 0.120 0.000 0.984 121 G CA -0.301 44.856 45.100 0.095 0.000 0.660 121 G HN 0.267 nan 8.290 nan 0.000 0.525 122 N N -0.300 118.468 118.700 0.113 0.000 2.515 122 N HA 0.483 5.223 4.740 -0.000 0.000 0.279 122 N C -0.541 175.120 175.510 0.251 0.000 1.164 122 N CA -0.270 52.877 53.050 0.161 0.000 0.982 122 N CB 1.034 39.581 38.487 0.101 0.000 1.170 122 N HN 0.163 nan 8.380 nan 0.000 0.474 123 F N 1.333 121.401 119.950 0.196 0.000 2.420 123 F HA 0.149 4.676 4.527 -0.000 0.000 0.352 123 F C 1.417 177.286 175.800 0.116 0.000 1.108 123 F CA -0.172 57.930 58.000 0.170 0.000 1.162 123 F CB 0.696 39.813 39.000 0.195 0.000 1.118 123 F HN 0.444 nan 8.300 nan 0.000 0.510 124 T N 0.448 114.846 114.554 -0.260 0.000 3.091 124 T HA 0.163 4.513 4.350 -0.000 0.000 0.277 124 T C 0.554 175.132 174.700 -0.203 0.000 0.996 124 T CA -0.150 61.869 62.100 -0.136 0.000 0.897 124 T CB -0.638 68.177 68.868 -0.088 0.000 1.109 124 T HN 0.479 nan 8.240 nan 0.000 0.534 125 T N 4.821 119.058 114.554 -0.529 0.000 2.937 125 T HA 0.301 4.651 4.350 -0.000 0.000 0.316 125 T C -2.372 172.436 174.700 0.181 0.000 1.079 125 T CA -0.303 61.658 62.100 -0.232 0.000 1.131 125 T CB 0.715 69.372 68.868 -0.351 0.000 1.000 125 T HN 0.246 nan 8.240 nan 0.000 0.549 126 P HA 0.363 nan 4.420 nan 0.000 0.281 126 P C -0.316 177.101 177.300 0.194 0.000 1.281 126 P CA -0.920 62.325 63.100 0.242 0.000 0.811 126 P CB 0.404 32.131 31.700 0.045 0.000 1.154 127 F N 0.395 120.224 119.950 -0.202 0.000 2.586 127 F HA 0.321 4.848 4.527 -0.000 0.000 0.344 127 F C 1.391 177.000 175.800 -0.318 0.000 1.188 127 F CA 0.885 58.376 58.000 -0.849 0.000 1.359 127 F CB 0.054 38.742 39.000 -0.521 0.000 1.129 127 F HN 0.365 nan 8.300 nan 0.000 0.609 128 G N 2.237 110.379 108.800 -1.097 0.000 3.228 128 G HA2 0.092 4.052 3.960 -0.000 0.000 0.245 128 G HA3 0.092 4.052 3.960 -0.000 0.000 0.245 128 G C 0.061 174.468 174.900 -0.821 0.000 1.051 128 G CA -0.295 44.395 45.100 -0.683 0.000 0.809 128 G HN 0.673 nan 8.290 nan 0.000 0.531 129 K N 0.337 119.843 120.400 -1.491 0.000 3.150 129 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 129 K C 0.209 176.516 176.600 -0.488 0.000 1.028 129 K CA 1.075 56.912 56.287 -0.750 0.000 0.753 129 K CB -1.109 31.240 32.500 -0.251 0.000 1.288 129 K HN 0.752 nan 8.250 nan 0.000 0.473 130 R N -2.114 118.049 120.500 -0.561 0.000 2.764 130 R HA 0.591 4.931 4.340 -0.000 0.000 0.276 130 R C -1.289 174.985 176.300 -0.044 0.000 1.021 130 R CA -0.695 55.270 56.100 -0.226 0.000 0.870 130 R CB 1.940 32.094 30.300 -0.243 0.000 1.293 130 R HN 0.019 nan 8.270 nan 0.000 0.469 131 T N 0.076 114.596 114.554 -0.056 0.000 2.749 131 T HA 0.409 4.759 4.350 -0.000 0.000 0.310 131 T C -0.634 173.951 174.700 -0.191 0.000 1.496 131 T CA -0.583 61.450 62.100 -0.112 0.000 1.006 131 T CB 0.760 69.733 68.868 0.174 0.000 1.457 131 T HN 0.642 nan 8.240 nan 0.000 0.497 132 I N 2.555 122.907 120.570 -0.364 0.000 3.115 132 I HA 0.168 4.338 4.170 -0.000 0.000 0.315 132 I C 0.474 176.501 176.117 -0.149 0.000 1.211 132 I CA 0.142 61.196 61.300 -0.411 0.000 1.453 132 I CB -0.086 37.551 38.000 -0.605 0.000 1.307 132 I HN 0.746 nan 8.210 nan 0.000 0.568 133 N N 4.117 122.762 118.700 -0.091 0.000 3.343 133 N HA 0.263 5.003 4.740 -0.000 0.000 0.330 133 N C 0.091 175.582 175.510 -0.032 0.000 1.560 133 N CA -1.045 51.981 53.050 -0.040 0.000 0.752 133 N CB 0.984 39.456 38.487 -0.026 0.000 1.863 133 N HN 0.770 nan 8.380 nan 0.000 0.636 134 K N -0.341 120.044 120.400 -0.026 0.000 2.442 134 K HA -0.070 4.250 4.320 -0.000 0.000 0.199 134 K C 0.419 176.993 176.600 -0.044 0.000 1.044 134 K CA 1.426 57.693 56.287 -0.034 0.000 0.941 134 K CB -0.431 32.054 32.500 -0.025 0.000 0.759 134 K HN 0.465 nan 8.250 nan 0.000 0.472 135 N N 0.008 118.696 118.700 -0.020 0.000 2.322 135 N HA 0.040 4.780 4.740 -0.000 0.000 0.181 135 N C 0.986 176.511 175.510 0.026 0.000 1.088 135 N CA 0.054 53.105 53.050 0.001 0.000 0.885 135 N CB 0.373 38.881 38.487 0.034 0.000 1.013 135 N HN 0.130 nan 8.380 nan 0.000 0.472 136 S N 1.504 117.217 115.700 0.023 0.000 2.354 136 S HA -0.221 4.249 4.470 -0.000 0.000 0.219 136 S C 1.751 176.242 174.600 -0.182 0.000 1.035 136 S CA 1.207 59.466 58.200 0.099 0.000 1.037 136 S CB -0.360 62.813 63.200 -0.044 0.000 0.956 136 S HN 0.366 nan 8.310 nan 0.000 0.428 137 E N 1.079 120.842 120.200 -0.729 0.000 2.085 137 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 137 E C 2.023 178.449 176.600 -0.290 0.000 0.994 137 E CA 1.128 56.872 56.400 -1.093 0.000 0.801 137 E CB -0.047 28.908 29.700 -1.242 0.000 0.743 137 E HN 0.399 nan 8.360 nan 0.000 0.453 138 K N 0.056 120.364 120.400 -0.153 0.000 2.020 138 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 138 K C 2.339 178.995 176.600 0.095 0.000 1.050 138 K CA 1.721 57.996 56.287 -0.021 0.000 0.929 138 K CB -0.193 32.289 32.500 -0.030 0.000 0.714 138 K HN 0.053 nan 8.250 nan 0.000 0.443 139 R N -0.120 120.468 120.500 0.146 0.000 2.081 139 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 139 R C 2.253 178.752 176.300 0.332 0.000 1.131 139 R CA 1.638 57.886 56.100 0.248 0.000 0.960 139 R CB -0.449 30.024 30.300 0.289 0.000 0.856 139 R HN 0.186 nan 8.270 nan 0.000 0.436 140 F N 1.956 122.028 119.950 0.202 0.000 2.043 140 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 140 F C 1.629 177.577 175.800 0.247 0.000 1.121 140 F CA 1.994 60.148 58.000 0.258 0.000 1.199 140 F CB -0.559 38.595 39.000 0.256 0.000 0.968 140 F HN 0.030 nan 8.300 nan 0.000 0.478 141 N N -1.233 117.586 118.700 0.200 0.000 2.018 141 N HA -0.322 4.418 4.740 -0.000 0.000 0.196 141 N C 1.884 177.425 175.510 0.052 0.000 1.043 141 N CA 1.430 54.523 53.050 0.073 0.000 0.856 141 N CB -0.553 38.006 38.487 0.120 0.000 1.042 141 N HN 0.338 nan 8.380 nan 0.000 0.423 142 H N -0.119 118.963 119.070 0.021 0.000 2.466 142 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 142 H C 1.713 177.035 175.328 -0.010 0.000 1.113 142 H CA 1.481 57.532 56.048 0.005 0.000 1.273 142 H CB -0.288 29.493 29.762 0.031 0.000 1.371 142 H HN 0.281 nan 8.280 nan 0.000 0.528 143 F N 1.220 121.086 119.950 -0.140 0.000 2.060 143 F HA -0.098 4.429 4.527 -0.000 0.000 0.295 143 F C 2.173 177.817 175.800 -0.262 0.000 1.120 143 F CA 1.468 59.333 58.000 -0.225 0.000 1.205 143 F CB -0.281 38.585 39.000 -0.222 0.000 0.986 143 F HN 0.003 nan 8.300 nan 0.000 0.470 144 K N 0.363 120.558 120.400 -0.342 0.000 2.000 144 K HA -0.283 4.037 4.320 -0.000 0.000 0.218 144 K C 1.903 178.299 176.600 -0.340 0.000 1.053 144 K CA 2.360 58.419 56.287 -0.379 0.000 0.946 144 K CB -1.082 31.256 32.500 -0.268 0.000 0.723 144 K HN 0.495 nan 8.250 nan 0.000 0.446 145 Q N 0.403 120.059 119.800 -0.240 0.000 2.308 145 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 145 Q C 0.708 176.550 176.000 -0.264 0.000 0.985 145 Q CA 1.532 57.216 55.803 -0.198 0.000 0.881 145 Q CB -0.232 28.430 28.738 -0.127 0.000 0.917 145 Q HN 0.395 nan 8.270 nan 0.000 0.443 146 N N -1.413 117.056 118.700 -0.385 0.000 2.143 146 N HA 0.050 4.790 4.740 -0.000 0.000 0.222 146 N C 0.980 176.232 175.510 -0.431 0.000 1.264 146 N CA 0.171 52.991 53.050 -0.383 0.000 0.897 146 N CB 0.530 38.758 38.487 -0.432 0.000 1.092 146 N HN 0.343 nan 8.380 nan 0.000 0.516 147 C N -0.171 118.779 119.300 -0.583 0.000 2.450 147 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 147 C C 2.029 176.806 174.990 -0.356 0.000 1.335 147 C CA 0.288 58.946 59.018 -0.601 0.000 1.749 147 C CB -1.050 26.085 27.740 -1.009 0.000 1.963 147 C HN 0.454 nan 8.230 nan 0.000 0.501 148 D N 3.550 123.778 120.400 -0.286 0.000 2.248 148 D HA -0.348 4.292 4.640 -0.000 0.000 0.189 148 D C 1.652 177.845 176.300 -0.179 0.000 1.011 148 D CA 2.314 56.200 54.000 -0.189 0.000 0.868 148 D CB -0.767 39.940 40.800 -0.155 0.000 0.931 148 D HN 0.786 nan 8.370 nan 0.000 0.449 149 K N 0.317 120.598 120.400 -0.199 0.000 2.611 149 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 149 K C 0.030 176.493 176.600 -0.230 0.000 1.026 149 K CA 0.321 56.501 56.287 -0.177 0.000 1.063 149 K CB -0.265 32.142 32.500 -0.156 0.000 0.839 149 K HN 0.337 nan 8.250 nan 0.000 0.505 150 I N 1.210 121.587 120.570 -0.321 0.000 2.530 150 I HA 0.283 4.453 4.170 -0.000 0.000 0.297 150 I C -0.551 175.266 176.117 -0.500 0.000 1.011 150 I CA -1.405 59.602 61.300 -0.490 0.000 1.107 150 I CB 1.845 39.348 38.000 -0.830 0.000 1.285 150 I HN -0.041 nan 8.210 nan 0.000 0.436 151 I N 5.495 125.800 120.570 -0.441 0.000 2.390 151 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 151 I C -0.440 175.504 176.117 -0.288 0.000 1.016 151 I CA -0.544 60.593 61.300 -0.271 0.000 1.151 151 I CB 0.611 38.535 38.000 -0.126 0.000 1.293 151 I HN 0.288 nan 8.210 nan 0.000 0.458 152 F N 4.074 124.032 119.950 0.013 0.000 2.443 152 F HA 0.359 4.886 4.527 -0.000 0.000 0.353 152 F C 1.083 176.900 175.800 0.028 0.000 1.101 152 F CA 0.244 58.268 58.000 0.039 0.000 1.226 152 F CB 1.119 40.177 39.000 0.097 0.000 1.140 152 F HN 0.424 nan 8.300 nan 0.000 0.557 153 S N 0.905 116.733 115.700 0.212 0.000 2.632 153 S HA 0.732 5.202 4.470 -0.000 0.000 0.289 153 S C -0.608 174.048 174.600 0.094 0.000 1.115 153 S CA -0.496 57.769 58.200 0.109 0.000 0.889 153 S CB 1.460 64.684 63.200 0.040 0.000 1.116 153 S HN 0.590 nan 8.310 nan 0.000 0.486 154 S N 2.420 118.149 115.700 0.048 0.000 2.472 154 S HA 0.453 4.923 4.470 -0.000 0.000 0.191 154 S C -0.707 173.892 174.600 -0.002 0.000 1.244 154 S CA -0.642 57.570 58.200 0.020 0.000 1.227 154 S CB -0.594 62.618 63.200 0.021 0.000 1.381 154 S HN 0.569 nan 8.310 nan 0.000 0.394 155 L N 1.973 123.190 121.223 -0.009 0.000 2.330 155 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 155 L C 0.377 177.254 176.870 0.013 0.000 1.013 155 L CA -1.072 53.767 54.840 -0.001 0.000 0.816 155 L CB 1.028 43.081 42.059 -0.009 0.000 1.287 155 L HN 0.489 nan 8.230 nan 0.000 0.435 156 H N 2.437 121.462 119.070 -0.075 0.000 2.975 156 H HA -0.049 4.507 4.556 -0.000 0.000 0.303 156 H C 0.809 176.067 175.328 -0.115 0.000 1.023 156 H CA -0.159 55.855 56.048 -0.057 0.000 1.473 156 H CB 0.738 30.453 29.762 -0.079 0.000 1.498 156 H HN 0.584 nan 8.280 nan 0.000 0.549 157 F N 5.299 125.246 119.950 -0.006 0.000 2.158 157 F HA -0.340 4.187 4.527 -0.000 0.000 0.299 157 F C 2.012 177.859 175.800 0.079 0.000 1.060 157 F CA 2.027 59.978 58.000 -0.081 0.000 1.284 157 F CB -0.308 38.520 39.000 -0.287 0.000 1.035 157 F HN 0.555 nan 8.300 nan 0.000 0.496 158 K N -0.005 119.876 120.400 -0.864 0.000 2.442 158 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 158 K C 0.298 176.678 176.600 -0.366 0.000 1.042 158 K CA 1.667 57.461 56.287 -0.822 0.000 0.958 158 K CB -0.377 31.586 32.500 -0.894 0.000 0.766 158 K HN 0.408 nan 8.250 nan 0.000 0.474 159 D N 1.190 121.452 120.400 -0.230 0.000 2.535 159 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 159 D C -0.675 175.575 176.300 -0.083 0.000 1.238 159 D CA -0.211 53.703 54.000 -0.143 0.000 0.824 159 D CB 1.034 41.754 40.800 -0.133 0.000 1.045 159 D HN -0.050 nan 8.370 nan 0.000 0.500 160 V N 1.602 121.470 119.914 -0.076 0.000 2.432 160 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 160 V C 0.690 176.757 176.094 -0.046 0.000 1.046 160 V CA -0.362 61.906 62.300 -0.053 0.000 0.945 160 V CB 0.903 32.694 31.823 -0.053 0.000 0.992 160 V HN 0.178 nan 8.190 nan 0.000 0.471 161 K N 6.159 126.536 120.400 -0.038 0.000 2.172 161 K HA 0.701 5.021 4.320 -0.000 0.000 0.276 161 K C -0.618 175.968 176.600 -0.022 0.000 1.013 161 K CA -0.515 55.756 56.287 -0.027 0.000 0.913 161 K CB 0.905 33.392 32.500 -0.023 0.000 1.055 161 K HN 0.637 nan 8.250 nan 0.000 0.461 162 I N 3.575 124.139 120.570 -0.010 0.000 2.355 162 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 162 I C -0.164 175.957 176.117 0.007 0.000 0.999 162 I CA -1.025 60.271 61.300 -0.006 0.000 1.163 162 I CB 0.607 38.610 38.000 0.006 0.000 1.316 162 I HN 0.696 nan 8.210 nan 0.000 0.454 163 L N 2.926 124.152 121.223 0.004 0.000 2.309 163 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 163 L C -0.282 176.604 176.870 0.027 0.000 1.036 163 L CA -0.845 54.004 54.840 0.015 0.000 0.806 163 L CB 0.364 42.430 42.059 0.012 0.000 1.220 163 L HN 0.387 nan 8.230 nan 0.000 0.429 164 D N 2.027 122.448 120.400 0.035 0.000 2.629 164 D HA 0.312 4.952 4.640 -0.000 0.000 0.228 164 D C 1.254 177.589 176.300 0.058 0.000 1.127 164 D CA 1.701 55.728 54.000 0.046 0.000 0.855 164 D CB 0.463 41.286 40.800 0.040 0.000 1.180 164 D HN 1.033 nan 8.370 nan 0.000 0.484 165 G N 1.549 110.395 108.800 0.075 0.000 2.258 165 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.233 165 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.233 165 G C -0.034 174.954 174.900 0.147 0.000 1.006 165 G CA 0.175 45.335 45.100 0.100 0.000 0.620 165 G HN 0.807 nan 8.290 nan 0.000 0.511 166 D N 0.293 120.755 120.400 0.104 0.000 2.283 166 D HA 0.557 5.197 4.640 -0.000 0.000 0.248 166 D C -0.210 176.130 176.300 0.067 0.000 1.072 166 D CA -1.021 53.019 54.000 0.068 0.000 0.929 166 D CB 0.955 41.746 40.800 -0.015 0.000 1.182 166 D HN 0.248 nan 8.370 nan 0.000 0.433 167 F N 1.248 121.027 119.950 -0.285 0.000 2.420 167 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 167 F C -0.766 174.706 175.800 -0.547 0.000 1.113 167 F CA -1.601 56.186 58.000 -0.354 0.000 1.059 167 F CB 0.926 39.684 39.000 -0.403 0.000 1.128 167 F HN 0.407 nan 8.300 nan 0.000 0.475 168 V N 7.222 126.713 119.914 -0.704 0.000 2.328 168 V HA 0.339 4.459 4.120 -0.000 0.000 0.278 168 V C -1.714 173.812 176.094 -0.946 0.000 1.021 168 V CA -1.004 60.850 62.300 -0.742 0.000 0.838 168 V CB 0.552 32.219 31.823 -0.260 0.000 0.999 168 V HN 0.798 nan 8.190 nan 0.000 0.447 169 Y N 5.460 125.052 120.300 -1.180 0.000 2.336 169 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 169 Y C -0.166 175.623 175.900 -0.184 0.000 1.046 169 Y CA -0.865 56.861 58.100 -0.624 0.000 1.198 169 Y CB 1.676 39.907 38.460 -0.382 0.000 1.182 169 Y HN 0.395 nan 8.280 nan 0.000 0.502 170 V N 6.943 126.377 119.914 -0.800 0.000 2.326 170 V HA 0.199 4.319 4.120 -0.000 0.000 0.281 170 V C -0.912 174.792 176.094 -0.650 0.000 1.015 170 V CA -0.660 61.322 62.300 -0.528 0.000 0.823 170 V CB 1.129 32.756 31.823 -0.326 0.000 1.009 170 V HN 0.739 nan 8.190 nan 0.000 0.436 171 D N 7.088 127.209 120.400 -0.465 0.000 2.456 171 D HA 0.381 5.021 4.640 -0.000 0.000 0.287 171 D C -2.229 173.684 176.300 -0.645 0.000 1.186 171 D CA -1.601 52.196 54.000 -0.340 0.000 0.916 171 D CB 1.724 42.484 40.800 -0.066 0.000 1.029 171 D HN 0.300 nan 8.370 nan 0.000 0.498 172 P HA 0.381 nan 4.420 nan 0.000 0.297 172 P C -2.759 173.837 177.300 -1.173 0.000 1.303 172 P CA -1.636 60.283 63.100 -1.969 0.000 0.753 172 P CB 0.121 30.758 31.700 -1.772 0.000 1.281 173 P HA 0.194 nan 4.420 nan 0.000 0.287 173 P C -0.680 176.218 177.300 -0.670 0.000 1.281 173 P CA 0.045 62.681 63.100 -0.773 0.000 0.781 173 P CB -0.182 31.157 31.700 -0.603 0.000 0.903 174 Y N 2.337 122.381 120.300 -0.427 0.000 2.544 174 Y HA 0.020 4.570 4.550 -0.000 0.000 0.330 174 Y C 1.867 177.649 175.900 -0.195 0.000 1.136 174 Y CA -0.554 57.366 58.100 -0.301 0.000 1.417 174 Y CB -0.378 37.956 38.460 -0.209 0.000 1.229 174 Y HN 0.405 nan 8.280 nan 0.000 0.532 175 L N 3.671 124.945 121.223 0.086 0.000 1.989 175 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 175 L C 1.852 178.803 176.870 0.135 0.000 1.071 175 L CA 1.508 56.459 54.840 0.186 0.000 0.749 175 L CB -0.152 42.044 42.059 0.228 0.000 0.890 175 L HN 0.759 nan 8.230 nan 0.000 0.431 176 I N -1.983 118.656 120.570 0.116 0.000 3.616 176 I HA 0.034 4.204 4.170 -0.000 0.000 0.306 176 I C 0.438 176.645 176.117 0.151 0.000 1.232 176 I CA 0.030 61.409 61.300 0.130 0.000 1.182 176 I CB -1.177 36.907 38.000 0.139 0.000 1.007 176 I HN 0.219 nan 8.210 nan 0.000 0.479 177 T N -1.863 112.742 114.554 0.085 0.000 2.742 177 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 177 T C -0.383 174.306 174.700 -0.018 0.000 1.025 177 T CA -0.717 61.396 62.100 0.021 0.000 1.020 177 T CB 2.367 71.157 68.868 -0.130 0.000 1.317 177 T HN -0.099 nan 8.240 nan 0.000 0.538 178 V N 0.799 120.671 119.914 -0.070 0.000 2.439 178 V HA 0.725 4.845 4.120 -0.000 0.000 0.277 178 V C -0.006 175.954 176.094 -0.223 0.000 1.008 178 V CA -0.773 61.462 62.300 -0.107 0.000 0.846 178 V CB 0.443 32.242 31.823 -0.039 0.000 1.031 178 V HN 1.319 nan 8.190 nan 0.000 0.441 179 A N 2.225 124.819 122.820 -0.377 0.000 2.325 179 A HA 0.618 4.938 4.320 -0.000 0.000 0.333 179 A C 0.926 178.182 177.584 -0.548 0.000 1.155 179 A CA -0.136 51.511 52.037 -0.649 0.000 0.814 179 A CB 1.178 19.371 19.000 -1.345 0.000 1.206 179 A HN 0.819 nan 8.150 nan 0.000 0.482 180 D N 0.368 120.494 120.400 -0.456 0.000 2.133 180 D HA -0.289 4.351 4.640 -0.000 0.000 0.192 180 D C 1.238 177.408 176.300 -0.215 0.000 1.001 180 D CA 2.710 56.547 54.000 -0.272 0.000 0.844 180 D CB -0.317 40.368 40.800 -0.192 0.000 0.944 180 D HN 0.749 nan 8.370 nan 0.000 0.447 181 Y N -0.771 119.478 120.300 -0.085 0.000 2.665 181 Y HA 0.186 4.736 4.550 -0.000 0.000 0.320 181 Y C 1.291 177.196 175.900 0.007 0.000 1.204 181 Y CA 0.021 58.121 58.100 0.000 0.000 1.315 181 Y CB -1.226 37.339 38.460 0.176 0.000 1.033 181 Y HN -0.043 nan 8.280 nan 0.000 0.509 182 N N 1.858 120.567 118.700 0.014 0.000 2.494 182 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 182 N C 1.610 177.184 175.510 0.106 0.000 1.076 182 N CA 0.981 54.082 53.050 0.085 0.000 0.908 182 N CB -0.013 38.459 38.487 -0.024 0.000 0.967 182 N HN 0.744 nan 8.380 nan 0.000 0.449 183 K N -0.010 120.355 120.400 -0.058 0.000 2.113 183 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 183 K C 0.909 177.487 176.600 -0.036 0.000 1.047 183 K CA 1.182 57.379 56.287 -0.150 0.000 0.928 183 K CB -0.595 31.673 32.500 -0.386 0.000 0.716 183 K HN 0.009 nan 8.250 nan 0.000 0.446 184 F N 0.045 120.126 119.950 0.217 0.000 2.816 184 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 184 F C 0.771 176.803 175.800 0.387 0.000 1.178 184 F CA -0.200 57.955 58.000 0.258 0.000 1.421 184 F CB -0.280 38.872 39.000 0.253 0.000 1.114 184 F HN 0.178 nan 8.300 nan 0.000 0.573 185 W N 0.145 121.557 121.300 0.187 0.000 2.882 185 W HA 0.517 5.177 4.660 -0.000 0.000 0.345 185 W C -0.327 176.242 176.519 0.083 0.000 1.125 185 W CA -0.639 56.781 57.345 0.125 0.000 1.167 185 W CB 2.216 31.724 29.460 0.080 0.000 1.431 185 W HN -0.147 nan 8.180 nan 0.000 0.543 186 S N -0.035 115.515 115.700 -0.250 0.000 2.636 186 S HA 0.195 4.665 4.470 -0.000 0.000 0.268 186 S C -0.004 174.439 174.600 -0.261 0.000 1.159 186 S CA -0.748 57.365 58.200 -0.145 0.000 0.815 186 S CB 2.187 65.325 63.200 -0.103 0.000 1.130 186 S HN 0.599 nan 8.310 nan 0.000 0.471 187 E N 0.396 120.535 120.200 -0.101 0.000 2.265 187 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 187 E C 0.463 176.981 176.600 -0.137 0.000 0.996 187 E CA 1.587 57.941 56.400 -0.077 0.000 0.832 187 E CB -0.207 29.481 29.700 -0.020 0.000 0.756 187 E HN 0.615 nan 8.360 nan 0.000 0.491 188 D N 0.574 120.874 120.400 -0.166 0.000 2.084 188 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 188 D C 1.734 177.886 176.300 -0.247 0.000 0.981 188 D CA 0.689 54.598 54.000 -0.151 0.000 0.841 188 D CB -0.199 40.536 40.800 -0.108 0.000 0.997 188 D HN -0.018 nan 8.370 nan 0.000 0.454 189 E N 0.458 120.403 120.200 -0.425 0.000 2.169 189 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 189 E C 1.986 178.130 176.600 -0.760 0.000 1.016 189 E CA 1.198 57.190 56.400 -0.680 0.000 0.817 189 E CB -0.176 28.725 29.700 -1.332 0.000 0.736 189 E HN 0.300 nan 8.360 nan 0.000 0.462 190 E N 0.825 120.610 120.200 -0.690 0.000 2.031 190 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 190 E C 2.229 178.729 176.600 -0.168 0.000 0.994 190 E CA 2.577 58.848 56.400 -0.215 0.000 0.800 190 E CB -0.257 29.421 29.700 -0.037 0.000 0.752 190 E HN 0.228 nan 8.360 nan 0.000 0.447 191 K N 1.186 121.498 120.400 -0.146 0.000 2.009 191 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 191 K C 2.027 178.600 176.600 -0.047 0.000 1.049 191 K CA 1.902 58.133 56.287 -0.092 0.000 0.929 191 K CB -1.428 31.041 32.500 -0.052 0.000 0.714 191 K HN 0.318 nan 8.250 nan 0.000 0.440 192 D N 0.181 120.578 120.400 -0.005 0.000 2.149 192 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 192 D C 1.971 178.411 176.300 0.233 0.000 1.001 192 D CA 1.761 55.826 54.000 0.109 0.000 0.849 192 D CB -0.071 40.826 40.800 0.162 0.000 0.939 192 D HN 0.254 nan 8.370 nan 0.000 0.449 193 L N 1.148 122.496 121.223 0.207 0.000 1.994 193 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 193 L C 2.410 179.215 176.870 -0.110 0.000 1.071 193 L CA 1.411 56.283 54.840 0.054 0.000 0.745 193 L CB -0.791 41.162 42.059 -0.177 0.000 0.892 193 L HN 0.024 nan 8.230 nan 0.000 0.431 194 L N -0.351 120.695 121.223 -0.295 0.000 2.127 194 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 194 L C 2.379 179.226 176.870 -0.040 0.000 1.089 194 L CA 1.045 55.557 54.840 -0.545 0.000 0.757 194 L CB -0.843 40.579 42.059 -1.062 0.000 0.899 194 L HN 0.423 nan 8.230 nan 0.000 0.434 195 N N 0.328 119.058 118.700 0.049 0.000 2.039 195 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 195 N C 1.843 177.459 175.510 0.176 0.000 1.044 195 N CA 1.246 54.389 53.050 0.155 0.000 0.847 195 N CB -0.474 38.078 38.487 0.109 0.000 1.030 195 N HN 0.150 nan 8.380 nan 0.000 0.422 196 L N 1.662 122.979 121.223 0.157 0.000 2.021 196 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 196 L C 2.190 179.169 176.870 0.181 0.000 1.074 196 L CA 1.382 56.322 54.840 0.168 0.000 0.760 196 L CB -0.678 41.525 42.059 0.239 0.000 0.889 196 L HN 0.157 nan 8.230 nan 0.000 0.433 197 L N -0.845 120.452 121.223 0.122 0.000 1.989 197 L HA -0.269 4.071 4.340 -0.000 0.000 0.211 197 L C 2.376 179.583 176.870 0.561 0.000 1.071 197 L CA 1.691 56.611 54.840 0.133 0.000 0.749 197 L CB -0.967 40.868 42.059 -0.374 0.000 0.890 197 L HN 0.341 nan 8.230 nan 0.000 0.431 198 D N -0.643 120.102 120.400 0.576 0.000 2.087 198 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 198 D C 2.306 178.836 176.300 0.383 0.000 0.993 198 D CA 1.702 56.061 54.000 0.598 0.000 0.828 198 D CB -0.304 40.807 40.800 0.518 0.000 0.968 198 D HN 0.158 nan 8.370 nan 0.000 0.448 199 S N 0.135 116.004 115.700 0.282 0.000 2.369 199 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 199 S C 2.253 176.969 174.600 0.192 0.000 1.043 199 S CA 1.234 59.550 58.200 0.194 0.000 1.074 199 S CB -0.555 62.735 63.200 0.150 0.000 0.962 199 S HN 0.222 nan 8.310 nan 0.000 0.433 200 L N 1.607 122.968 121.223 0.230 0.000 2.089 200 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 200 L C 2.588 179.577 176.870 0.198 0.000 1.079 200 L CA 1.981 56.951 54.840 0.217 0.000 0.758 200 L CB -0.860 41.372 42.059 0.289 0.000 0.891 200 L HN 0.544 nan 8.230 nan 0.000 0.433 201 N N -0.314 118.532 118.700 0.243 0.000 2.058 201 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 201 N C 1.468 177.042 175.510 0.105 0.000 1.037 201 N CA 1.532 54.675 53.050 0.154 0.000 0.848 201 N CB 0.071 38.716 38.487 0.262 0.000 1.021 201 N HN 0.302 nan 8.380 nan 0.000 0.422 202 D N 0.808 121.280 120.400 0.120 0.000 2.106 202 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 202 D C 1.484 177.822 176.300 0.064 0.000 0.997 202 D CA 1.126 55.172 54.000 0.077 0.000 0.834 202 D CB -0.429 40.421 40.800 0.083 0.000 0.956 202 D HN 0.322 nan 8.370 nan 0.000 0.448 203 R N 0.184 120.731 120.500 0.078 0.000 2.421 203 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 203 R C 1.151 177.485 176.300 0.057 0.000 1.103 203 R CA 0.581 56.719 56.100 0.063 0.000 1.065 203 R CB -0.435 29.908 30.300 0.071 0.000 0.839 203 R HN 0.238 nan 8.270 nan 0.000 0.480 204 G N 1.359 110.192 108.800 0.054 0.000 2.198 204 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 204 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 204 G C 0.057 174.988 174.900 0.052 0.000 1.042 204 G CA -0.088 45.037 45.100 0.042 0.000 0.791 204 G HN 0.305 nan 8.290 nan 0.000 0.502 205 I N 0.007 120.620 120.570 0.072 0.000 2.412 205 I HA 0.333 4.503 4.170 -0.000 0.000 0.296 205 I C 0.525 176.692 176.117 0.083 0.000 0.987 205 I CA -0.751 60.605 61.300 0.095 0.000 1.180 205 I CB 1.534 39.608 38.000 0.123 0.000 1.340 205 I HN -0.112 nan 8.210 nan 0.000 0.455 206 K N 6.512 126.978 120.400 0.109 0.000 2.248 206 K HA 0.379 4.699 4.320 -0.000 0.000 0.281 206 K C -0.858 175.966 176.600 0.373 0.000 1.054 206 K CA -0.339 56.007 56.287 0.097 0.000 0.903 206 K CB 0.988 33.520 32.500 0.055 0.000 1.077 206 K HN 0.375 nan 8.250 nan 0.000 0.474 207 F N -0.495 119.663 119.950 0.346 0.000 2.613 207 F HA 0.831 5.358 4.527 -0.000 0.000 0.342 207 F C -0.105 176.028 175.800 0.554 0.000 1.066 207 F CA -1.811 56.420 58.000 0.386 0.000 1.002 207 F CB 0.988 40.055 39.000 0.112 0.000 1.319 207 F HN 0.405 nan 8.300 nan 0.000 0.495 208 G N 0.824 110.183 108.800 0.931 0.000 2.731 208 G HA2 0.624 4.584 3.960 -0.000 0.000 0.298 208 G HA3 0.624 4.584 3.960 -0.000 0.000 0.298 208 G C -2.535 172.597 174.900 0.387 0.000 1.424 208 G CA -0.844 44.710 45.100 0.757 0.000 1.029 208 G HN 1.194 nan 8.290 nan 0.000 0.518 209 L N 0.948 122.283 121.223 0.186 0.000 2.482 209 L HA 0.837 5.177 4.340 -0.000 0.000 0.263 209 L C -0.743 176.233 176.870 0.176 0.000 0.957 209 L CA -0.488 54.360 54.840 0.013 0.000 0.836 209 L CB 2.211 44.122 42.059 -0.247 0.000 1.324 209 L HN 0.458 nan 8.230 nan 0.000 0.406 210 S N 3.533 119.317 115.700 0.140 0.000 2.565 210 S HA 0.715 5.185 4.470 -0.000 0.000 0.290 210 S C -0.750 173.783 174.600 -0.112 0.000 1.150 210 S CA -0.629 57.677 58.200 0.177 0.000 1.058 210 S CB 1.351 64.749 63.200 0.331 0.000 1.032 210 S HN 0.775 nan 8.310 nan 0.000 0.510 211 N N -0.145 118.350 118.700 -0.342 0.000 3.373 211 N HA 0.290 5.030 4.740 -0.000 0.000 0.275 211 N C -2.097 172.982 175.510 -0.718 0.000 1.489 211 N CA -0.384 52.167 53.050 -0.832 0.000 0.872 211 N CB 1.543 39.769 38.487 -0.434 0.000 1.555 211 N HN 0.487 nan 8.380 nan 0.000 0.500 212 V N 0.576 120.080 119.914 -0.683 0.000 2.483 212 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 212 V C 0.907 176.923 176.094 -0.129 0.000 1.027 212 V CA -0.597 61.514 62.300 -0.314 0.000 0.855 212 V CB 1.194 32.868 31.823 -0.249 0.000 0.995 212 V HN 0.655 nan 8.190 nan 0.000 0.424 213 L N 2.127 123.332 121.223 -0.030 0.000 2.240 213 L HA 0.394 4.734 4.340 -0.000 0.000 0.211 213 L C 0.768 177.674 176.870 0.061 0.000 1.106 213 L CA 0.968 55.828 54.840 0.032 0.000 0.793 213 L CB -0.067 42.040 42.059 0.080 0.000 0.927 213 L HN 0.755 nan 8.230 nan 0.000 0.446 214 E N -1.113 119.132 120.200 0.076 0.000 2.317 214 E HA 0.317 4.667 4.350 -0.000 0.000 0.270 214 E C -1.351 175.333 176.600 0.140 0.000 0.899 214 E CA -0.391 56.067 56.400 0.097 0.000 0.814 214 E CB 1.746 31.495 29.700 0.082 0.000 1.296 214 E HN 0.029 nan 8.360 nan 0.000 0.404 215 H N 1.793 120.883 119.070 0.033 0.000 2.689 215 H HA 0.306 4.862 4.556 -0.000 0.000 0.346 215 H C -0.625 174.767 175.328 0.106 0.000 1.037 215 H CA -0.493 55.560 56.048 0.009 0.000 1.234 215 H CB 0.365 30.100 29.762 -0.046 0.000 1.572 215 H HN 0.547 nan 8.280 nan 0.000 0.524 216 H N 3.550 122.329 119.070 -0.486 0.000 2.741 216 H HA -0.170 4.386 4.556 -0.000 0.000 0.305 216 H C 1.456 176.694 175.328 -0.151 0.000 1.169 216 H CA 1.815 57.630 56.048 -0.389 0.000 1.144 216 H CB -1.368 28.063 29.762 -0.552 0.000 1.397 216 H HN 1.141 nan 8.280 nan 0.000 0.409 217 G N -1.309 107.510 108.800 0.031 0.000 2.195 217 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 217 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 217 G C 0.286 175.213 174.900 0.044 0.000 0.984 217 G CA 0.481 45.596 45.100 0.026 0.000 0.633 217 G HN 0.578 nan 8.290 nan 0.000 0.525 218 K N 0.555 120.995 120.400 0.067 0.000 2.267 218 K HA 0.641 4.961 4.320 -0.000 0.000 0.246 218 K C -0.515 176.136 176.600 0.084 0.000 0.954 218 K CA -0.681 55.651 56.287 0.076 0.000 0.824 218 K CB 1.598 34.153 32.500 0.091 0.000 1.167 218 K HN 0.458 nan 8.250 nan 0.000 0.431 219 E N 0.543 120.786 120.200 0.073 0.000 2.256 219 E HA 0.184 4.534 4.350 -0.000 0.000 0.268 219 E C -0.951 175.689 176.600 0.066 0.000 0.877 219 E CA -0.950 55.492 56.400 0.070 0.000 0.757 219 E CB 1.339 31.077 29.700 0.063 0.000 1.183 219 E HN 0.294 nan 8.360 nan 0.000 0.418 220 N N 3.388 122.126 118.700 0.062 0.000 3.178 220 N HA -0.027 4.713 4.740 -0.000 0.000 0.300 220 N C 0.306 175.855 175.510 0.067 0.000 1.242 220 N CA 0.349 53.434 53.050 0.059 0.000 1.192 220 N CB 0.389 38.900 38.487 0.040 0.000 1.463 220 N HN 0.722 nan 8.380 nan 0.000 0.539 221 T N -0.929 113.666 114.554 0.068 0.000 2.653 221 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 221 T C 2.578 177.334 174.700 0.093 0.000 1.035 221 T CA 1.964 64.111 62.100 0.077 0.000 1.154 221 T CB -1.046 67.862 68.868 0.066 0.000 0.862 221 T HN 0.250 nan 8.240 nan 0.000 0.441 222 L N 0.551 121.821 121.223 0.079 0.000 2.085 222 L HA 0.043 4.383 4.340 -0.000 0.000 0.218 222 L C 2.801 179.748 176.870 0.129 0.000 1.080 222 L CA 2.775 57.665 54.840 0.083 0.000 0.776 222 L CB -1.985 40.098 42.059 0.039 0.000 0.891 222 L HN 0.493 nan 8.230 nan 0.000 0.437 223 L N -0.748 120.540 121.223 0.108 0.000 2.221 223 L HA 0.223 4.563 4.340 -0.000 0.000 0.202 223 L C 3.057 180.072 176.870 0.242 0.000 1.074 223 L CA 2.266 57.207 54.840 0.168 0.000 0.795 223 L CB -0.882 41.203 42.059 0.042 0.000 0.960 223 L HN 0.480 nan 8.230 nan 0.000 0.458 224 K N 0.254 120.749 120.400 0.158 0.000 2.089 224 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 224 K C 2.019 178.715 176.600 0.159 0.000 1.048 224 K CA 2.428 58.803 56.287 0.146 0.000 0.926 224 K CB -1.838 30.728 32.500 0.110 0.000 0.714 224 K HN 0.641 nan 8.250 nan 0.000 0.448 225 E N -0.511 119.788 120.200 0.165 0.000 2.005 225 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 225 E C 1.890 178.609 176.600 0.198 0.000 0.987 225 E CA 1.351 57.840 56.400 0.148 0.000 0.814 225 E CB -1.286 28.494 29.700 0.134 0.000 0.772 225 E HN 0.792 nan 8.360 nan 0.000 0.453 226 W N 2.176 123.518 121.300 0.069 0.000 2.278 226 W HA -0.389 4.271 4.660 -0.000 0.000 0.339 226 W C 2.812 179.416 176.519 0.142 0.000 1.348 226 W CA 4.163 61.569 57.345 0.102 0.000 1.289 226 W CB -0.643 28.874 29.460 0.096 0.000 1.124 226 W HN 0.406 nan 8.180 nan 0.000 0.469 227 S N 0.263 116.254 115.700 0.484 0.000 2.421 227 S HA -0.382 4.088 4.470 -0.000 0.000 0.239 227 S C 1.895 176.518 174.600 0.038 0.000 1.054 227 S CA 2.733 61.104 58.200 0.284 0.000 1.035 227 S CB -1.605 61.773 63.200 0.297 0.000 0.840 227 S HN 0.563 nan 8.310 nan 0.000 0.475 228 K N 1.711 122.113 120.400 0.003 0.000 2.211 228 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 228 K C 1.990 178.494 176.600 -0.160 0.000 1.047 228 K CA 1.742 57.999 56.287 -0.050 0.000 0.935 228 K CB -0.979 31.505 32.500 -0.027 0.000 0.728 228 K HN 0.806 nan 8.250 nan 0.000 0.452 229 K N -1.335 118.889 120.400 -0.293 0.000 2.155 229 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 229 K C 0.317 176.551 176.600 -0.611 0.000 1.052 229 K CA 0.776 56.764 56.287 -0.498 0.000 0.948 229 K CB -0.131 31.920 32.500 -0.748 0.000 0.728 229 K HN 0.580 nan 8.250 nan 0.000 0.448 230 Y N 1.046 121.128 120.300 -0.363 0.000 2.618 230 Y HA 0.187 4.737 4.550 -0.000 0.000 0.326 230 Y C 0.211 175.905 175.900 -0.343 0.000 1.168 230 Y CA -1.436 56.456 58.100 -0.345 0.000 1.269 230 Y CB 0.480 38.758 38.460 -0.304 0.000 1.388 230 Y HN -0.155 nan 8.280 nan 0.000 0.528 231 N N -0.361 118.117 118.700 -0.369 0.000 2.492 231 N HA 0.341 5.081 4.740 -0.000 0.000 0.260 231 N C -1.509 173.796 175.510 -0.343 0.000 1.215 231 N CA -0.022 52.665 53.050 -0.605 0.000 0.923 231 N CB 0.671 38.189 38.487 -1.616 0.000 1.092 231 N HN 0.206 nan 8.380 nan 0.000 0.448 232 V N 2.226 122.085 119.914 -0.093 0.000 2.380 232 V HA 0.140 4.260 4.120 -0.000 0.000 0.268 232 V C -0.191 175.912 176.094 0.015 0.000 1.008 232 V CA -0.698 61.601 62.300 -0.003 0.000 0.823 232 V CB 0.672 32.466 31.823 -0.048 0.000 1.053 232 V HN 0.583 nan 8.190 nan 0.000 0.446 233 K N 4.103 124.623 120.400 0.200 0.000 2.378 233 K HA 0.243 4.563 4.320 -0.000 0.000 0.288 233 K C 0.236 176.849 176.600 0.022 0.000 1.057 233 K CA 0.004 56.384 56.287 0.155 0.000 0.971 233 K CB 0.163 32.750 32.500 0.146 0.000 0.975 233 K HN 0.610 nan 8.250 nan 0.000 0.475 234 H N 3.912 123.062 119.070 0.133 0.000 2.505 234 H HA 0.200 4.756 4.556 -0.000 0.000 0.355 234 H C 0.460 175.845 175.328 0.094 0.000 1.179 234 H CA -0.053 56.058 56.048 0.104 0.000 1.343 234 H CB 1.286 31.097 29.762 0.082 0.000 1.501 234 H HN 0.549 nan 8.280 nan 0.000 0.569 235 L N 0.576 121.916 121.223 0.195 0.000 2.966 235 L HA 0.074 4.414 4.340 -0.000 0.000 0.262 235 L C 1.781 178.715 176.870 0.107 0.000 1.068 235 L CA 0.022 54.940 54.840 0.129 0.000 1.004 235 L CB -0.202 41.915 42.059 0.097 0.000 1.629 235 L HN 0.354 nan 8.230 nan 0.000 0.542 236 N N 1.030 119.797 118.700 0.112 0.000 2.038 236 N HA -0.027 4.713 4.740 -0.000 0.000 0.192 236 N C 0.205 175.759 175.510 0.073 0.000 1.080 236 N CA 1.483 54.584 53.050 0.086 0.000 0.867 236 N CB 0.207 38.746 38.487 0.088 0.000 1.055 236 N HN 0.063 nan 8.380 nan 0.000 0.430 237 K N -1.167 119.274 120.400 0.067 0.000 2.435 237 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 237 K C -1.229 175.390 176.600 0.033 0.000 0.954 237 K CA -0.655 55.660 56.287 0.046 0.000 0.820 237 K CB 2.045 34.565 32.500 0.035 0.000 1.292 237 K HN 0.104 nan 8.250 nan 0.000 0.436 238 K N 1.195 121.609 120.400 0.024 0.000 2.559 238 K HA 0.591 4.911 4.320 -0.000 0.000 0.249 238 K C -0.202 176.396 176.600 -0.003 0.000 0.958 238 K CA 0.171 56.460 56.287 0.004 0.000 0.901 238 K CB -0.229 32.288 32.500 0.029 0.000 1.124 238 K HN 0.944 nan 8.250 nan 0.000 0.437 251 G N -1.618 107.212 108.800 0.051 0.000 2.453 251 G HA2 0.535 4.495 3.960 -0.000 0.000 0.665 251 G HA3 0.535 4.495 3.960 -0.000 0.000 0.665 251 G C -0.907 174.037 174.900 0.074 0.000 1.411 251 G CA 0.239 45.373 45.100 0.057 0.000 0.889 251 G HN 1.514 nan 8.290 nan 0.000 0.651 252 T N 1.180 115.790 114.554 0.093 0.000 2.949 252 T HA 0.499 4.848 4.350 -0.000 0.000 0.300 252 T C -1.129 173.636 174.700 0.108 0.000 0.988 252 T CA -0.464 61.715 62.100 0.130 0.000 0.993 252 T CB 1.793 70.779 68.868 0.196 0.000 0.984 252 T HN 0.645 nan 8.240 nan 0.000 0.442 253 D N 2.901 123.364 120.400 0.106 0.000 2.485 253 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 253 D C 0.018 176.372 176.300 0.091 0.000 1.112 253 D CA -0.344 53.730 54.000 0.124 0.000 0.911 253 D CB 0.530 41.425 40.800 0.157 0.000 1.019 253 D HN 0.398 nan 8.370 nan 0.000 0.516 254 E N 2.060 122.307 120.200 0.078 0.000 2.259 254 E HA 0.344 4.694 4.350 -0.000 0.000 0.281 254 E C -0.263 176.365 176.600 0.048 0.000 1.037 254 E CA -0.489 55.928 56.400 0.028 0.000 0.854 254 E CB 1.174 30.908 29.700 0.056 0.000 1.051 254 E HN 0.375 nan 8.360 nan 0.000 0.409 255 V N 1.950 121.860 119.914 -0.006 0.000 3.160 255 V HA 0.534 4.654 4.120 -0.000 0.000 0.310 255 V C -1.638 174.526 176.094 0.117 0.000 1.181 255 V CA -0.940 61.355 62.300 -0.009 0.000 1.047 255 V CB 1.791 33.513 31.823 -0.169 0.000 1.068 255 V HN 0.627 nan 8.190 nan 0.000 0.441 256 Y N 2.258 122.562 120.300 0.006 0.000 2.363 256 Y HA 0.735 5.285 4.550 -0.000 0.000 0.325 256 Y C -0.652 175.414 175.900 0.277 0.000 0.984 256 Y CA -1.667 56.499 58.100 0.111 0.000 1.248 256 Y CB 1.117 39.598 38.460 0.034 0.000 1.116 256 Y HN 0.716 nan 8.280 nan 0.000 0.470 257 I N 8.449 129.062 120.570 0.072 0.000 2.331 257 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 257 I C -0.911 175.307 176.117 0.169 0.000 0.998 257 I CA -0.570 60.815 61.300 0.142 0.000 1.267 257 I CB 0.469 38.595 38.000 0.209 0.000 1.386 257 I HN 0.492 nan 8.210 nan 0.000 0.476 258 F N 3.835 123.716 119.950 -0.116 0.000 2.668 258 F HA 0.615 5.142 4.527 -0.000 0.000 0.309 258 F C -0.895 174.866 175.800 -0.065 0.000 1.117 258 F CA -1.551 56.411 58.000 -0.064 0.000 0.951 258 F CB 0.569 39.396 39.000 -0.288 0.000 1.323 258 F HN 0.490 nan 8.300 nan 0.000 0.451 259 N N 0.000 118.541 118.700 -0.265 0.000 1.763 259 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 259 N CA 0.000 52.912 53.050 -0.229 0.000 0.885 259 N CB 0.000 38.230 38.487 -0.428 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667