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 1cev_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPISIIGVP MDLGQTRRGV DMGPSAMRYA GVIERLERLH YDIEDLGDIP DATA SEQUENCE IGKAERLHEQ GDSRLRNLKA VAEANEKLAA AVDQVVQRGR FPLVLGGDHS DATA SEQUENCE IAIGTLAGVA KHYERLGVIW YDAHGDVNTA ETSPSGNIHG MPLAASLGFG DATA SEQUENCE HPALTQIGGY SPKIKPEHVV LIGVRSLDEG EKKFIREKGI KIYTMHEVDR DATA SEQUENCE LGMTRVMEET IAYLKERTDG VHLSLDLDGL DPSDAPGVGT PVIGGLTYRE DATA SEQUENCE SHLAMEMLAE AQIITSAEFV EVNPILDERN KTASVAVALM GSLFGEKLM 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 K N 0.363 120.866 120.400 0.172 0.000 2.126 2 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 2 K C -2.904 173.821 176.600 0.208 0.000 1.007 2 K CA -1.202 55.187 56.287 0.170 0.000 0.928 2 K CB 0.449 33.059 32.500 0.184 0.000 1.013 2 K HN 0.329 nan 8.250 nan 0.000 0.473 3 P HA 0.173 nan 4.420 nan 0.000 0.272 3 P C -0.644 176.735 177.300 0.130 0.000 1.240 3 P CA -0.200 62.982 63.100 0.136 0.000 0.791 3 P CB 0.466 32.219 31.700 0.088 0.000 0.978 4 I N 0.159 120.753 120.570 0.041 0.000 2.530 4 I HA 0.332 4.502 4.170 -0.000 0.000 0.297 4 I C -0.161 175.961 176.117 0.010 0.000 1.011 4 I CA -0.404 60.893 61.300 -0.004 0.000 1.107 4 I CB 1.951 39.756 38.000 -0.326 0.000 1.285 4 I HN 0.120 nan 8.210 nan 0.000 0.436 5 S N 5.809 121.548 115.700 0.065 0.000 2.659 5 S HA 0.570 5.040 4.470 -0.000 0.000 0.312 5 S C -0.374 174.257 174.600 0.051 0.000 1.114 5 S CA -0.484 57.742 58.200 0.044 0.000 1.063 5 S CB 1.055 64.288 63.200 0.055 0.000 0.996 5 S HN 0.330 nan 8.310 nan 0.000 0.478 6 I N 3.877 124.457 120.570 0.016 0.000 2.428 6 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 6 I C -0.523 175.614 176.117 0.034 0.000 1.019 6 I CA -0.359 60.955 61.300 0.024 0.000 1.351 6 I CB 0.908 38.899 38.000 -0.015 0.000 1.412 6 I HN 0.461 nan 8.210 nan 0.000 0.513 7 I N 4.819 125.419 120.570 0.050 0.000 2.499 7 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 7 I C 0.199 176.344 176.117 0.048 0.000 1.048 7 I CA -0.455 60.872 61.300 0.046 0.000 1.062 7 I CB 2.041 40.072 38.000 0.053 0.000 1.238 7 I HN 0.576 nan 8.210 nan 0.000 0.426 8 G N 4.963 113.785 108.800 0.037 0.000 2.356 8 G HA2 0.600 4.560 3.960 -0.000 0.000 0.322 8 G HA3 0.600 4.560 3.960 -0.000 0.000 0.322 8 G C -0.759 174.162 174.900 0.035 0.000 1.125 8 G CA -0.349 44.772 45.100 0.036 0.000 0.885 8 G HN 0.348 nan 8.290 nan 0.000 0.467 9 V N 3.667 123.603 119.914 0.037 0.000 2.380 9 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 9 V C -1.992 174.120 176.094 0.029 0.000 1.008 9 V CA -1.385 60.936 62.300 0.035 0.000 0.823 9 V CB 1.667 33.517 31.823 0.044 0.000 1.053 9 V HN 0.718 nan 8.190 nan 0.000 0.446 10 P HA 0.062 nan 4.420 nan 0.000 0.235 10 P C -0.126 177.184 177.300 0.018 0.000 1.720 10 P CA 0.222 63.332 63.100 0.018 0.000 1.003 10 P CB 0.253 31.962 31.700 0.015 0.000 1.968 11 M N 1.952 121.565 119.600 0.022 0.000 2.157 11 M HA 0.270 4.750 4.480 -0.000 0.000 0.354 11 M C -0.646 175.666 176.300 0.021 0.000 1.170 11 M CA -0.047 55.269 55.300 0.027 0.000 1.060 11 M CB 0.856 33.480 32.600 0.041 0.000 1.615 11 M HN -0.201 nan 8.290 nan 0.000 0.460 12 D N 5.607 126.020 120.400 0.022 0.000 2.621 12 D HA 0.246 4.886 4.640 -0.000 0.000 0.274 12 D C -0.911 175.412 176.300 0.037 0.000 1.215 12 D CA -0.112 53.896 54.000 0.014 0.000 0.810 12 D CB 0.278 41.078 40.800 -0.000 0.000 1.248 12 D HN 0.679 nan 8.370 nan 0.000 0.517 13 L N 1.231 122.497 121.223 0.070 0.000 3.094 13 L HA 0.481 4.821 4.340 -0.000 0.000 0.254 13 L C 1.335 178.271 176.870 0.111 0.000 1.298 13 L CA -0.594 54.291 54.840 0.074 0.000 1.050 13 L CB 0.912 43.002 42.059 0.052 0.000 1.420 13 L HN 0.216 nan 8.230 nan 0.000 0.548 14 G N -0.712 108.197 108.800 0.181 0.000 2.588 14 G HA2 0.031 3.991 3.960 -0.000 0.000 0.278 14 G HA3 0.031 3.991 3.960 -0.000 0.000 0.278 14 G C 0.533 175.482 174.900 0.081 0.000 1.307 14 G CA -0.206 45.019 45.100 0.209 0.000 1.016 14 G HN 0.294 nan 8.290 nan 0.000 0.503 15 Q N -1.284 118.542 119.800 0.043 0.000 2.061 15 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 15 Q C 1.151 177.166 176.000 0.025 0.000 0.984 15 Q CA 1.732 57.543 55.803 0.014 0.000 0.846 15 Q CB -0.205 28.532 28.738 -0.002 0.000 0.902 15 Q HN 0.612 nan 8.270 nan 0.000 0.421 16 T N -1.631 112.949 114.554 0.044 0.000 2.863 16 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 16 T C -0.615 174.108 174.700 0.039 0.000 1.009 16 T CA -1.074 61.046 62.100 0.033 0.000 0.989 16 T CB 1.861 70.744 68.868 0.026 0.000 1.004 16 T HN 0.151 nan 8.240 nan 0.000 0.455 17 R N 0.981 121.495 120.500 0.023 0.000 2.756 17 R HA 0.241 4.581 4.340 -0.000 0.000 0.264 17 R C 0.965 177.265 176.300 -0.000 0.000 1.026 17 R CA -0.026 56.081 56.100 0.012 0.000 1.121 17 R CB 0.444 30.748 30.300 0.006 0.000 0.999 17 R HN 0.693 nan 8.270 nan 0.000 0.449 18 R N 0.415 120.903 120.500 -0.020 0.000 2.531 18 R HA 0.147 4.487 4.340 -0.000 0.000 0.316 18 R C 0.803 177.084 176.300 -0.032 0.000 0.955 18 R CA 0.460 56.539 56.100 -0.034 0.000 1.120 18 R CB 1.268 31.521 30.300 -0.077 0.000 1.361 18 R HN 1.019 nan 8.270 nan 0.000 0.534 19 G N 1.265 110.050 108.800 -0.026 0.000 2.179 19 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 19 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 19 G C 0.956 175.840 174.900 -0.027 0.000 0.977 19 G CA 0.553 45.639 45.100 -0.023 0.000 0.641 19 G HN 0.240 nan 8.290 nan 0.000 0.533 20 V N -0.264 119.628 119.914 -0.037 0.000 3.078 20 V HA -0.006 4.114 4.120 -0.000 0.000 0.265 20 V C 2.382 178.463 176.094 -0.022 0.000 1.122 20 V CA 2.222 64.501 62.300 -0.036 0.000 1.141 20 V CB -0.376 31.411 31.823 -0.060 0.000 0.735 20 V HN 0.575 nan 8.190 nan 0.000 0.498 21 D N 0.852 121.243 120.400 -0.015 0.000 2.218 21 D HA -0.242 4.398 4.640 -0.000 0.000 0.204 21 D C 1.841 178.139 176.300 -0.004 0.000 0.976 21 D CA 1.513 55.511 54.000 -0.004 0.000 0.853 21 D CB -0.322 40.478 40.800 0.000 0.000 0.939 21 D HN 0.519 nan 8.370 nan 0.000 0.481 22 M N 0.493 120.086 119.600 -0.010 0.000 2.618 22 M HA 0.156 4.636 4.480 -0.000 0.000 0.240 22 M C 2.157 178.451 176.300 -0.010 0.000 1.123 22 M CA 0.494 55.786 55.300 -0.012 0.000 1.060 22 M CB 0.199 32.785 32.600 -0.024 0.000 1.535 22 M HN 0.075 nan 8.290 nan 0.000 0.507 23 G N 2.328 111.124 108.800 -0.007 0.000 2.553 23 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 23 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 23 G C -1.008 173.899 174.900 0.011 0.000 1.195 23 G CA 0.837 45.937 45.100 -0.000 0.000 0.779 23 G HN 0.321 nan 8.290 nan 0.000 0.577 24 P HA -0.141 nan 4.420 nan 0.000 0.215 24 P C 2.332 179.647 177.300 0.026 0.000 1.157 24 P CA 2.060 65.174 63.100 0.022 0.000 0.874 24 P CB -0.164 31.549 31.700 0.022 0.000 0.790 25 S N -1.075 114.640 115.700 0.024 0.000 2.356 25 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 25 S C 1.976 176.611 174.600 0.058 0.000 1.032 25 S CA 1.532 59.755 58.200 0.038 0.000 1.005 25 S CB -1.098 62.115 63.200 0.023 0.000 0.867 25 S HN 0.070 nan 8.310 nan 0.000 0.449 26 A N 1.488 124.321 122.820 0.021 0.000 1.877 26 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 26 A C 2.309 179.935 177.584 0.069 0.000 1.186 26 A CA 1.737 53.780 52.037 0.011 0.000 0.620 26 A CB -0.700 18.280 19.000 -0.032 0.000 0.822 26 A HN 0.643 nan 8.150 nan 0.000 0.443 27 M N -1.322 118.304 119.600 0.043 0.000 2.229 27 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 27 M C 2.364 178.684 176.300 0.034 0.000 1.063 27 M CA 1.292 56.611 55.300 0.031 0.000 1.114 27 M CB -0.285 32.320 32.600 0.007 0.000 1.387 27 M HN 0.362 nan 8.290 nan 0.000 0.420 28 R N -0.880 119.648 120.500 0.048 0.000 2.075 28 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 28 R C 2.155 178.491 176.300 0.061 0.000 1.126 28 R CA 1.532 57.652 56.100 0.034 0.000 0.963 28 R CB -0.493 29.827 30.300 0.033 0.000 0.858 28 R HN 0.327 nan 8.270 nan 0.000 0.435 29 Y N 1.104 121.388 120.300 -0.026 0.000 2.224 29 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 29 Y C 2.052 177.935 175.900 -0.028 0.000 1.146 29 Y CA 1.350 59.435 58.100 -0.024 0.000 1.182 29 Y CB -0.176 38.273 38.460 -0.019 0.000 0.983 29 Y HN 0.051 nan 8.280 nan 0.000 0.524 30 A N -0.335 122.603 122.820 0.196 0.000 2.239 30 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 30 A C 1.720 179.305 177.584 0.001 0.000 1.171 30 A CA 0.953 53.051 52.037 0.102 0.000 0.768 30 A CB -1.405 17.640 19.000 0.076 0.000 0.790 30 A HN 0.975 nan 8.150 nan 0.000 0.478 31 G N -1.461 107.321 108.800 -0.030 0.000 2.203 31 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 31 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 31 G C 0.830 175.689 174.900 -0.067 0.000 1.058 31 G CA 0.675 45.739 45.100 -0.061 0.000 0.781 31 G HN 1.067 nan 8.290 nan 0.000 0.496 32 V N 0.383 120.255 119.914 -0.070 0.000 2.332 32 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 32 V C 2.635 178.654 176.094 -0.125 0.000 1.055 32 V CA 2.449 64.685 62.300 -0.106 0.000 1.038 32 V CB -0.324 31.431 31.823 -0.114 0.000 0.651 32 V HN 0.503 nan 8.190 nan 0.000 0.450 33 I N 0.287 120.796 120.570 -0.102 0.000 2.099 33 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 33 I C 2.574 178.633 176.117 -0.097 0.000 1.066 33 I CA 2.034 63.272 61.300 -0.102 0.000 1.324 33 I CB -1.593 36.363 38.000 -0.073 0.000 1.037 33 I HN 0.395 nan 8.210 nan 0.000 0.401 34 E N 0.334 120.485 120.200 -0.081 0.000 2.085 34 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 34 E C 2.235 178.789 176.600 -0.077 0.000 0.994 34 E CA 1.158 57.514 56.400 -0.072 0.000 0.801 34 E CB -0.344 29.315 29.700 -0.068 0.000 0.743 34 E HN 0.227 nan 8.360 nan 0.000 0.453 35 R N 0.589 121.040 120.500 -0.083 0.000 2.083 35 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 35 R C 2.023 178.270 176.300 -0.088 0.000 1.137 35 R CA 1.348 57.402 56.100 -0.077 0.000 0.951 35 R CB -0.544 29.709 30.300 -0.078 0.000 0.851 35 R HN 0.223 nan 8.270 nan 0.000 0.434 36 L N -0.101 121.042 121.223 -0.132 0.000 2.156 36 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 36 L C 2.245 179.093 176.870 -0.038 0.000 1.095 36 L CA 1.399 56.143 54.840 -0.160 0.000 0.770 36 L CB -0.468 41.363 42.059 -0.380 0.000 0.914 36 L HN 0.301 nan 8.230 nan 0.000 0.439 37 E N 0.230 120.393 120.200 -0.062 0.000 2.110 37 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 37 E C 2.310 178.852 176.600 -0.097 0.000 0.988 37 E CA 0.857 57.233 56.400 -0.040 0.000 0.804 37 E CB -0.023 29.652 29.700 -0.042 0.000 0.745 37 E HN 0.398 nan 8.360 nan 0.000 0.458 38 R N 0.417 120.840 120.500 -0.128 0.000 2.152 38 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 38 R C 2.034 178.059 176.300 -0.459 0.000 1.117 38 R CA 0.773 56.740 56.100 -0.221 0.000 0.981 38 R CB -0.181 30.038 30.300 -0.135 0.000 0.870 38 R HN 0.196 nan 8.270 nan 0.000 0.451 39 L N -0.245 120.823 121.223 -0.259 0.000 2.610 39 L HA 0.036 4.376 4.340 -0.000 0.000 0.232 39 L C -0.301 176.367 176.870 -0.338 0.000 1.149 39 L CA 0.367 55.071 54.840 -0.226 0.000 0.872 39 L CB -0.555 41.595 42.059 0.153 0.000 0.992 39 L HN 0.414 nan 8.230 nan 0.000 0.447 40 H N -4.500 114.549 119.070 -0.035 0.000 2.941 40 H HA -0.186 4.369 4.556 -0.000 0.000 0.279 40 H C -0.491 174.738 175.328 -0.165 0.000 1.247 40 H CA 0.065 56.051 56.048 -0.104 0.000 1.129 40 H CB -2.439 27.238 29.762 -0.142 0.000 1.313 40 H HN 0.249 nan 8.280 nan 0.000 0.384 41 Y N 0.841 121.122 120.300 -0.033 0.000 2.320 41 Y HA 0.241 4.791 4.550 -0.000 0.000 0.324 41 Y C 0.884 176.752 175.900 -0.055 0.000 1.190 41 Y CA -0.577 57.486 58.100 -0.063 0.000 1.215 41 Y CB 0.767 39.125 38.460 -0.169 0.000 1.221 41 Y HN 0.216 nan 8.280 nan 0.000 0.486 42 D N 3.842 124.323 120.400 0.136 0.000 2.380 42 D HA 0.240 4.880 4.640 -0.000 0.000 0.230 42 D C -1.095 175.239 176.300 0.056 0.000 1.154 42 D CA 0.013 54.054 54.000 0.069 0.000 0.859 42 D CB 0.124 40.958 40.800 0.055 0.000 1.045 42 D HN 0.547 nan 8.370 nan 0.000 0.495 43 I N 2.329 122.906 120.570 0.012 0.000 2.647 43 I HA 0.427 4.596 4.170 -0.000 0.000 0.295 43 I C -1.211 174.888 176.117 -0.029 0.000 1.078 43 I CA -0.727 60.551 61.300 -0.038 0.000 1.048 43 I CB 1.791 39.722 38.000 -0.115 0.000 1.239 43 I HN 0.439 nan 8.210 nan 0.000 0.421 44 E N 4.763 124.948 120.200 -0.025 0.000 2.312 44 E HA 0.421 4.770 4.350 -0.000 0.000 0.267 44 E C -1.768 174.822 176.600 -0.018 0.000 0.894 44 E CA -0.894 55.497 56.400 -0.015 0.000 0.773 44 E CB 2.312 32.013 29.700 0.001 0.000 1.241 44 E HN 0.340 nan 8.360 nan 0.000 0.432 45 D N 2.587 122.979 120.400 -0.013 0.000 2.453 45 D HA 0.194 4.834 4.640 -0.000 0.000 0.238 45 D C 0.414 176.715 176.300 0.002 0.000 1.088 45 D CA -0.537 53.458 54.000 -0.009 0.000 0.854 45 D CB 1.285 42.076 40.800 -0.015 0.000 1.076 45 D HN 0.590 nan 8.370 nan 0.000 0.533 46 L N 2.880 124.109 121.223 0.011 0.000 2.551 46 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 46 L C 1.579 178.459 176.870 0.016 0.000 1.153 46 L CA 0.633 55.482 54.840 0.015 0.000 0.851 46 L CB -0.641 41.432 42.059 0.022 0.000 0.959 46 L HN 0.690 nan 8.230 nan 0.000 0.451 47 G N -0.141 108.668 108.800 0.014 0.000 2.451 47 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.208 47 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.208 47 G C -1.244 173.668 174.900 0.020 0.000 1.248 47 G CA -0.546 44.563 45.100 0.015 0.000 0.989 47 G HN 0.122 nan 8.290 nan 0.000 0.559 48 D N 0.085 120.497 120.400 0.020 0.000 2.340 48 D HA 0.622 5.262 4.640 -0.000 0.000 0.240 48 D C 0.362 176.676 176.300 0.024 0.000 1.001 48 D CA -0.513 53.500 54.000 0.023 0.000 0.888 48 D CB 1.473 42.285 40.800 0.021 0.000 1.310 48 D HN 0.425 nan 8.370 nan 0.000 0.474 49 I N 2.754 123.341 120.570 0.027 0.000 2.474 49 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 49 I C -1.919 174.213 176.117 0.024 0.000 1.048 49 I CA -1.860 59.457 61.300 0.028 0.000 1.383 49 I CB 0.446 38.465 38.000 0.032 0.000 1.412 49 I HN 0.024 nan 8.210 nan 0.000 0.531 50 P HA 0.280 nan 4.420 nan 0.000 0.276 50 P C -0.893 176.419 177.300 0.020 0.000 1.230 50 P CA -0.210 62.901 63.100 0.020 0.000 0.776 50 P CB 1.238 32.949 31.700 0.018 0.000 0.888 51 I N 2.313 122.895 120.570 0.019 0.000 2.406 51 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 51 I C 1.215 177.341 176.117 0.016 0.000 0.999 51 I CA -0.572 60.739 61.300 0.019 0.000 1.124 51 I CB 1.176 39.189 38.000 0.021 0.000 1.289 51 I HN 0.385 nan 8.210 nan 0.000 0.441 52 G N 5.423 114.232 108.800 0.015 0.000 2.594 52 G HA2 0.252 4.212 3.960 -0.000 0.000 0.243 52 G HA3 0.252 4.212 3.960 -0.000 0.000 0.243 52 G C 0.114 175.021 174.900 0.012 0.000 1.229 52 G CA -0.567 44.541 45.100 0.012 0.000 0.843 52 G HN 0.752 nan 8.290 nan 0.000 0.578 53 K N -0.041 120.365 120.400 0.010 0.000 2.219 53 K HA 0.585 4.905 4.320 -0.000 0.000 0.258 53 K C 0.431 177.036 176.600 0.008 0.000 1.008 53 K CA -0.204 56.089 56.287 0.010 0.000 0.928 53 K CB 0.815 33.321 32.500 0.009 0.000 0.983 53 K HN 0.470 nan 8.250 nan 0.000 0.484 54 A N 1.926 124.751 122.820 0.008 0.000 2.310 54 A HA 0.098 4.418 4.320 -0.000 0.000 0.260 54 A C -0.529 177.055 177.584 0.001 0.000 1.112 54 A CA -0.537 51.503 52.037 0.005 0.000 0.804 54 A CB -0.092 18.913 19.000 0.009 0.000 1.081 54 A HN 0.847 nan 8.150 nan 0.000 0.499 55 E N 1.025 121.221 120.200 -0.006 0.000 2.366 55 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 55 E C 0.475 177.071 176.600 -0.006 0.000 1.015 55 E CA -0.107 56.286 56.400 -0.012 0.000 0.906 55 E CB 0.535 30.218 29.700 -0.029 0.000 0.979 55 E HN 0.410 nan 8.360 nan 0.000 0.443 56 R N 1.588 122.091 120.500 0.005 0.000 3.038 56 R HA 0.003 4.343 4.340 -0.000 0.000 0.263 56 R C 1.405 177.718 176.300 0.021 0.000 1.208 56 R CA -0.244 55.867 56.100 0.018 0.000 1.116 56 R CB -0.038 30.281 30.300 0.032 0.000 1.045 56 R HN 0.456 nan 8.270 nan 0.000 0.549 57 L N 0.326 121.582 121.223 0.054 0.000 2.265 57 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 57 L C -0.077 176.879 176.870 0.143 0.000 1.117 57 L CA 1.960 56.856 54.840 0.092 0.000 0.782 57 L CB -0.433 41.697 42.059 0.118 0.000 0.914 57 L HN 0.423 nan 8.230 nan 0.000 0.441 58 H N -0.589 118.481 119.070 -0.000 0.000 3.278 58 H HA 0.493 5.049 4.556 -0.000 0.000 0.326 58 H C -0.898 174.429 175.328 -0.001 0.000 1.113 58 H CA -0.580 55.467 56.048 -0.001 0.000 1.553 58 H CB 0.674 30.435 29.762 -0.000 0.000 1.997 58 H HN 0.026 nan 8.280 nan 0.000 0.456 59 E N 0.974 121.181 120.200 0.012 0.000 2.459 59 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 59 E C -0.750 175.846 176.600 -0.008 0.000 0.987 59 E CA -1.003 55.406 56.400 0.015 0.000 0.828 59 E CB 2.012 31.714 29.700 0.002 0.000 1.428 59 E HN 0.313 nan 8.360 nan 0.000 0.457 60 Q N 0.505 120.304 119.800 -0.001 0.000 2.243 60 Q HA 0.635 4.975 4.340 -0.000 0.000 0.252 60 Q C -0.387 175.600 176.000 -0.023 0.000 0.909 60 Q CA -0.199 55.599 55.803 -0.008 0.000 0.922 60 Q CB 1.333 30.072 28.738 0.003 0.000 1.215 60 Q HN 0.708 nan 8.270 nan 0.000 0.427 61 G N 2.279 111.059 108.800 -0.032 0.000 2.338 61 G HA2 0.101 4.061 3.960 -0.000 0.000 0.295 61 G HA3 0.101 4.061 3.960 -0.000 0.000 0.295 61 G C -1.859 173.009 174.900 -0.054 0.000 1.461 61 G CA -0.808 44.263 45.100 -0.047 0.000 0.817 61 G HN 0.511 nan 8.290 nan 0.000 0.556 62 D N -0.225 120.130 120.400 -0.076 0.000 2.277 62 D HA 0.481 5.121 4.640 -0.000 0.000 0.249 62 D C 1.814 178.072 176.300 -0.070 0.000 1.134 62 D CA 0.389 54.346 54.000 -0.073 0.000 0.863 62 D CB 1.617 42.351 40.800 -0.110 0.000 1.143 62 D HN 0.346 nan 8.370 nan 0.000 0.458 63 S N 4.575 120.244 115.700 -0.052 0.000 2.359 63 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 63 S C 1.635 176.204 174.600 -0.052 0.000 1.039 63 S CA 0.779 58.949 58.200 -0.050 0.000 1.042 63 S CB -0.285 62.894 63.200 -0.036 0.000 0.915 63 S HN 0.600 nan 8.310 nan 0.000 0.439 64 R N 1.016 121.490 120.500 -0.044 0.000 2.369 64 R HA 0.262 4.602 4.340 -0.000 0.000 0.200 64 R C -0.504 175.756 176.300 -0.066 0.000 1.046 64 R CA 0.404 56.479 56.100 -0.042 0.000 1.057 64 R CB -0.441 29.850 30.300 -0.015 0.000 0.888 64 R HN 0.413 nan 8.270 nan 0.000 0.474 65 L N 1.622 122.789 121.223 -0.092 0.000 2.628 65 L HA 0.259 4.599 4.340 -0.000 0.000 0.258 65 L C -0.696 176.107 176.870 -0.111 0.000 1.027 65 L CA -0.803 53.965 54.840 -0.121 0.000 0.910 65 L CB 1.423 43.365 42.059 -0.195 0.000 1.157 65 L HN -0.099 nan 8.230 nan 0.000 0.452 66 R N 3.320 123.763 120.500 -0.095 0.000 2.484 66 R HA 0.076 4.415 4.340 -0.000 0.000 0.293 66 R C 0.390 176.652 176.300 -0.062 0.000 1.023 66 R CA -0.001 56.055 56.100 -0.074 0.000 1.037 66 R CB -0.067 30.194 30.300 -0.066 0.000 0.951 66 R HN 0.605 nan 8.270 nan 0.000 0.418 67 N N 1.407 120.076 118.700 -0.052 0.000 2.727 67 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 67 N C 0.934 176.415 175.510 -0.048 0.000 1.048 67 N CA 0.567 53.594 53.050 -0.038 0.000 0.714 67 N CB -0.676 37.802 38.487 -0.014 0.000 0.959 67 N HN 0.454 nan 8.380 nan 0.000 0.544 68 L N 0.822 121.996 121.223 -0.081 0.000 2.012 68 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 68 L C 2.356 179.186 176.870 -0.066 0.000 1.073 68 L CA 2.307 57.084 54.840 -0.106 0.000 0.748 68 L CB -0.405 41.535 42.059 -0.199 0.000 0.891 68 L HN 0.328 nan 8.230 nan 0.000 0.431 69 K N -0.847 119.523 120.400 -0.049 0.000 2.002 69 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 69 K C 2.033 178.627 176.600 -0.010 0.000 1.048 69 K CA 1.510 57.783 56.287 -0.024 0.000 0.930 69 K CB -0.360 32.130 32.500 -0.017 0.000 0.714 69 K HN 0.437 nan 8.250 nan 0.000 0.438 70 A N 0.539 123.355 122.820 -0.008 0.000 1.902 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 70 A C 2.261 179.849 177.584 0.008 0.000 1.181 70 A CA 1.719 53.758 52.037 0.003 0.000 0.623 70 A CB -0.675 18.328 19.000 0.004 0.000 0.818 70 A HN 0.203 nan 8.150 nan 0.000 0.443 71 V N -0.303 119.613 119.914 0.003 0.000 2.307 71 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 71 V C 3.063 179.165 176.094 0.014 0.000 1.045 71 V CA 1.977 64.285 62.300 0.013 0.000 1.024 71 V CB -1.164 30.662 31.823 0.005 0.000 0.651 71 V HN 0.624 nan 8.190 nan 0.000 0.449 72 A N -0.401 122.421 122.820 0.003 0.000 1.873 72 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 72 A C 2.155 179.749 177.584 0.016 0.000 1.186 72 A CA 1.827 53.870 52.037 0.010 0.000 0.616 72 A CB -0.485 18.519 19.000 0.007 0.000 0.823 72 A HN 0.625 nan 8.150 nan 0.000 0.442 73 E N -0.179 120.030 120.200 0.014 0.000 2.077 73 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 73 E C 2.319 178.932 176.600 0.022 0.000 0.989 73 E CA 0.978 57.389 56.400 0.018 0.000 0.800 73 E CB -0.307 29.402 29.700 0.015 0.000 0.746 73 E HN 0.616 nan 8.360 nan 0.000 0.452 74 A N 1.837 124.671 122.820 0.023 0.000 1.902 74 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 74 A C 1.938 179.541 177.584 0.033 0.000 1.181 74 A CA 1.301 53.355 52.037 0.028 0.000 0.623 74 A CB -0.419 18.599 19.000 0.030 0.000 0.818 74 A HN 0.137 nan 8.150 nan 0.000 0.443 75 N N -0.575 118.145 118.700 0.033 0.000 2.244 75 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 75 N C 1.723 177.253 175.510 0.033 0.000 1.016 75 N CA 1.467 54.539 53.050 0.036 0.000 0.866 75 N CB -0.151 38.356 38.487 0.034 0.000 0.980 75 N HN 0.591 nan 8.380 nan 0.000 0.430 76 E N 1.531 121.749 120.200 0.030 0.000 2.072 76 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 76 E C 1.643 178.266 176.600 0.038 0.000 0.985 76 E CA 1.276 57.695 56.400 0.032 0.000 0.801 76 E CB 0.105 29.822 29.700 0.028 0.000 0.750 76 E HN 0.266 nan 8.360 nan 0.000 0.452 77 K N -0.158 120.263 120.400 0.035 0.000 2.057 77 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 77 K C 2.144 178.769 176.600 0.041 0.000 1.050 77 K CA 1.119 57.428 56.287 0.036 0.000 0.935 77 K CB -0.291 32.228 32.500 0.031 0.000 0.715 77 K HN 0.135 nan 8.250 nan 0.000 0.439 78 L N 1.529 122.777 121.223 0.042 0.000 2.017 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 78 L C 2.279 179.180 176.870 0.052 0.000 1.073 78 L CA 1.864 56.731 54.840 0.046 0.000 0.745 78 L CB -0.806 41.282 42.059 0.048 0.000 0.894 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 A N -0.337 122.516 122.820 0.054 0.000 1.917 79 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 79 A C 2.470 180.104 177.584 0.083 0.000 1.182 79 A CA 2.239 54.318 52.037 0.070 0.000 0.633 79 A CB -1.289 17.751 19.000 0.068 0.000 0.819 79 A HN 0.627 nan 8.150 nan 0.000 0.448 80 A N -0.276 122.585 122.820 0.069 0.000 1.877 80 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 80 A C 2.545 180.166 177.584 0.063 0.000 1.186 80 A CA 2.215 54.292 52.037 0.067 0.000 0.620 80 A CB -1.114 17.918 19.000 0.053 0.000 0.822 80 A HN 1.120 nan 8.150 nan 0.000 0.443 81 A N -0.617 122.234 122.820 0.053 0.000 1.902 81 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 81 A C 2.242 179.855 177.584 0.047 0.000 1.181 81 A CA 1.890 53.954 52.037 0.046 0.000 0.623 81 A CB -0.971 18.054 19.000 0.042 0.000 0.818 81 A HN 0.406 nan 8.150 nan 0.000 0.443 82 V N 0.616 120.561 119.914 0.053 0.000 2.358 82 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 82 V C 2.425 178.545 176.094 0.044 0.000 1.047 82 V CA 2.322 64.648 62.300 0.044 0.000 1.035 82 V CB -0.760 31.090 31.823 0.046 0.000 0.658 82 V HN 0.676 nan 8.190 nan 0.000 0.452 83 D N -0.276 120.180 120.400 0.094 0.000 2.104 83 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 83 D C 2.185 178.537 176.300 0.087 0.000 0.994 83 D CA 1.621 55.721 54.000 0.167 0.000 0.830 83 D CB -0.058 40.857 40.800 0.192 0.000 0.959 83 D HN 0.333 nan 8.370 nan 0.000 0.452 84 Q N -0.129 119.709 119.800 0.064 0.000 2.084 84 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 84 Q C 2.316 178.324 176.000 0.012 0.000 0.978 84 Q CA 0.852 56.681 55.803 0.042 0.000 0.844 84 Q CB -0.481 28.281 28.738 0.041 0.000 0.898 84 Q HN 0.220 nan 8.270 nan 0.000 0.426 85 V N -0.627 119.291 119.914 0.007 0.000 2.287 85 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 85 V C 2.192 178.264 176.094 -0.037 0.000 1.053 85 V CA 1.694 63.995 62.300 0.001 0.000 1.027 85 V CB -0.635 31.198 31.823 0.016 0.000 0.646 85 V HN 0.192 nan 8.190 nan 0.000 0.447 86 V N -0.585 119.261 119.914 -0.115 0.000 2.358 86 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 86 V C 2.568 178.531 176.094 -0.218 0.000 1.047 86 V CA 1.720 63.872 62.300 -0.247 0.000 1.035 86 V CB -0.753 30.721 31.823 -0.583 0.000 0.658 86 V HN 0.533 nan 8.190 nan 0.000 0.452 87 Q N 0.358 120.074 119.800 -0.139 0.000 2.112 87 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 87 Q C 2.268 178.262 176.000 -0.010 0.000 0.987 87 Q CA 1.492 57.285 55.803 -0.017 0.000 0.858 87 Q CB -0.375 28.390 28.738 0.046 0.000 0.905 87 Q HN 0.618 nan 8.270 nan 0.000 0.420 88 R N -0.357 120.139 120.500 -0.007 0.000 2.339 88 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 88 R C 1.038 177.346 176.300 0.014 0.000 1.018 88 R CA 0.583 56.688 56.100 0.009 0.000 1.036 88 R CB -0.063 30.247 30.300 0.017 0.000 0.899 88 R HN 0.400 nan 8.270 nan 0.000 0.473 89 G N 1.902 110.702 108.800 0.000 0.000 2.160 89 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.251 89 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.251 89 G C -0.083 174.853 174.900 0.060 0.000 1.008 89 G CA 0.152 45.265 45.100 0.022 0.000 0.724 89 G HN 0.314 nan 8.290 nan 0.000 0.514 90 R N -1.257 119.279 120.500 0.060 0.000 2.720 90 R HA 0.637 4.977 4.340 -0.000 0.000 0.272 90 R C -0.488 175.909 176.300 0.162 0.000 0.991 90 R CA -0.988 55.181 56.100 0.115 0.000 1.010 90 R CB 1.099 31.451 30.300 0.087 0.000 1.141 90 R HN 0.149 nan 8.270 nan 0.000 0.494 91 F N 4.592 124.585 119.950 0.071 0.000 2.424 91 F HA 0.305 4.832 4.527 -0.000 0.000 0.356 91 F C -2.032 173.818 175.800 0.084 0.000 1.110 91 F CA -2.597 55.466 58.000 0.105 0.000 1.161 91 F CB 0.917 40.011 39.000 0.157 0.000 1.115 91 F HN 0.264 nan 8.300 nan 0.000 0.507 92 P HA 0.189 nan 4.420 nan 0.000 0.287 92 P C -1.283 176.125 177.300 0.179 0.000 1.281 92 P CA -0.356 62.780 63.100 0.061 0.000 0.781 92 P CB 1.818 33.501 31.700 -0.028 0.000 0.903 93 L N 5.944 127.343 121.223 0.293 0.000 2.353 93 L HA 0.309 4.649 4.340 -0.000 0.000 0.270 93 L C -0.957 176.036 176.870 0.205 0.000 1.003 93 L CA -0.707 54.345 54.840 0.354 0.000 0.862 93 L CB 1.288 43.536 42.059 0.315 0.000 1.221 93 L HN 0.034 nan 8.230 nan 0.000 0.430 94 V N 5.977 126.012 119.914 0.202 0.000 2.465 94 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 94 V C 0.273 176.452 176.094 0.142 0.000 1.045 94 V CA -0.484 61.901 62.300 0.142 0.000 0.938 94 V CB 1.330 33.228 31.823 0.126 0.000 0.986 94 V HN 0.560 nan 8.190 nan 0.000 0.467 95 L N 4.396 125.679 121.223 0.099 0.000 2.325 95 L HA 0.938 5.278 4.340 -0.000 0.000 0.278 95 L C 0.599 177.502 176.870 0.056 0.000 1.023 95 L CA -0.121 54.771 54.840 0.087 0.000 0.811 95 L CB 1.782 43.876 42.059 0.057 0.000 1.249 95 L HN 0.819 nan 8.230 nan 0.000 0.431 96 G N 0.591 109.413 108.800 0.038 0.000 2.749 96 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 96 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 96 G C -0.483 174.415 174.900 -0.002 0.000 1.352 96 G CA 0.120 45.230 45.100 0.017 0.000 0.789 96 G HN 0.706 nan 8.290 nan 0.000 0.509 97 G N -1.059 107.740 108.800 -0.002 0.000 3.198 97 G HA2 0.417 4.376 3.960 -0.000 0.000 0.203 97 G HA3 0.417 4.376 3.960 -0.000 0.000 0.203 97 G C -0.480 174.407 174.900 -0.021 0.000 1.950 97 G CA -0.100 44.991 45.100 -0.014 0.000 0.798 97 G HN 0.509 nan 8.290 nan 0.000 0.720 98 D N -0.160 120.241 120.400 0.001 0.000 2.548 98 D HA 0.001 4.641 4.640 -0.000 0.000 0.231 98 D C 0.809 177.175 176.300 0.110 0.000 1.142 98 D CA 0.485 54.508 54.000 0.037 0.000 0.866 98 D CB 0.712 41.573 40.800 0.101 0.000 1.190 98 D HN 0.500 nan 8.370 nan 0.000 0.469 99 H N 0.583 119.684 119.070 0.052 0.000 2.559 99 H HA -0.043 4.513 4.556 -0.000 0.000 0.273 99 H C 1.450 176.866 175.328 0.148 0.000 1.000 99 H CA 0.220 56.312 56.048 0.073 0.000 1.195 99 H CB 0.517 30.338 29.762 0.098 0.000 1.368 99 H HN 0.220 nan 8.280 nan 0.000 0.592 100 S N 0.655 116.524 115.700 0.282 0.000 2.419 100 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 100 S C 2.104 176.807 174.600 0.172 0.000 1.019 100 S CA 1.210 59.529 58.200 0.200 0.000 0.982 100 S CB -0.271 63.020 63.200 0.151 0.000 0.789 100 S HN 0.639 nan 8.310 nan 0.000 0.490 101 I N -0.099 120.570 120.570 0.166 0.000 2.850 101 I HA -0.028 4.142 4.170 -0.000 0.000 0.266 101 I C 2.121 178.329 176.117 0.152 0.000 1.257 101 I CA 0.935 62.312 61.300 0.129 0.000 1.465 101 I CB -0.498 37.560 38.000 0.097 0.000 1.091 101 I HN 0.173 nan 8.210 nan 0.000 0.467 102 A N 2.062 125.026 122.820 0.240 0.000 2.019 102 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 102 A C 2.256 179.946 177.584 0.176 0.000 1.164 102 A CA 1.553 53.748 52.037 0.264 0.000 0.644 102 A CB -0.766 18.495 19.000 0.436 0.000 0.805 102 A HN 0.583 nan 8.150 nan 0.000 0.449 103 I N -0.450 120.205 120.570 0.142 0.000 2.179 103 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 103 I C 2.709 178.846 176.117 0.033 0.000 1.088 103 I CA 1.250 62.591 61.300 0.068 0.000 1.357 103 I CB -0.642 37.388 38.000 0.049 0.000 1.051 103 I HN 0.387 nan 8.210 nan 0.000 0.409 104 G N 0.157 108.986 108.800 0.049 0.000 2.404 104 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 104 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 104 G C 1.658 176.578 174.900 0.032 0.000 1.174 104 G CA 1.272 46.395 45.100 0.038 0.000 0.780 104 G HN 0.285 nan 8.290 nan 0.000 0.537 105 T N 1.424 115.996 114.554 0.030 0.000 2.746 105 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 105 T C 2.398 177.041 174.700 -0.095 0.000 1.039 105 T CA 0.912 63.002 62.100 -0.017 0.000 1.142 105 T CB -0.198 68.667 68.868 -0.005 0.000 0.866 105 T HN 0.124 nan 8.240 nan 0.000 0.444 106 L N 0.528 121.692 121.223 -0.098 0.000 2.156 106 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 106 L C 2.972 179.849 176.870 0.013 0.000 1.095 106 L CA 0.800 55.584 54.840 -0.094 0.000 0.770 106 L CB -0.564 41.474 42.059 -0.034 0.000 0.914 106 L HN 0.243 nan 8.230 nan 0.000 0.439 107 A N 0.205 123.024 122.820 -0.001 0.000 1.902 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 107 A C 2.361 180.064 177.584 0.200 0.000 1.181 107 A CA 1.772 53.815 52.037 0.011 0.000 0.623 107 A CB -1.134 17.842 19.000 -0.039 0.000 0.818 107 A HN 0.427 nan 8.150 nan 0.000 0.443 108 G N -1.167 107.720 108.800 0.145 0.000 2.448 108 G HA2 0.070 4.030 3.960 -0.000 0.000 0.218 108 G HA3 0.070 4.030 3.960 -0.000 0.000 0.218 108 G C 1.397 176.455 174.900 0.263 0.000 1.135 108 G CA 1.149 46.362 45.100 0.189 0.000 0.784 108 G HN 0.310 nan 8.290 nan 0.000 0.543 109 V N 1.201 121.235 119.914 0.201 0.000 2.341 109 V HA 0.076 4.196 4.120 -0.000 0.000 0.240 109 V C 3.243 179.594 176.094 0.428 0.000 1.035 109 V CA 1.540 63.994 62.300 0.257 0.000 1.033 109 V CB -0.759 31.092 31.823 0.047 0.000 0.678 109 V HN 0.396 nan 8.190 nan 0.000 0.464 110 A N 1.676 124.687 122.820 0.319 0.000 1.915 110 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 110 A C 2.168 179.940 177.584 0.314 0.000 1.198 110 A CA 2.822 55.067 52.037 0.347 0.000 0.647 110 A CB -0.742 18.445 19.000 0.312 0.000 0.825 110 A HN 0.768 nan 8.150 nan 0.000 0.456 111 K N -1.167 119.342 120.400 0.182 0.000 2.360 111 K HA -0.201 4.119 4.320 -0.000 0.000 0.201 111 K C 1.069 177.510 176.600 -0.264 0.000 1.046 111 K CA 1.915 58.058 56.287 -0.240 0.000 0.940 111 K CB -0.550 31.632 32.500 -0.530 0.000 0.748 111 K HN 0.655 nan 8.250 nan 0.000 0.465 112 H N -1.200 117.864 119.070 -0.011 0.000 2.526 112 H HA 0.213 4.769 4.556 -0.000 0.000 0.274 112 H C -0.802 174.253 175.328 -0.455 0.000 0.999 112 H CA 0.087 56.007 56.048 -0.213 0.000 1.157 112 H CB 0.098 29.698 29.762 -0.270 0.000 1.407 112 H HN 0.138 nan 8.280 nan 0.000 0.568 113 Y N -0.794 119.553 120.300 0.078 0.000 2.492 113 Y HA 0.193 4.743 4.550 -0.000 0.000 0.346 113 Y C 0.924 176.843 175.900 0.032 0.000 0.997 113 Y CA -1.045 57.089 58.100 0.056 0.000 1.025 113 Y CB 1.772 40.272 38.460 0.066 0.000 1.263 113 Y HN -0.011 nan 8.280 nan 0.000 0.454 114 E N 1.407 121.702 120.200 0.158 0.000 2.046 114 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 114 E C -0.083 176.587 176.600 0.117 0.000 0.982 114 E CA 1.074 57.532 56.400 0.098 0.000 0.800 114 E CB 0.166 29.902 29.700 0.060 0.000 0.756 114 E HN 0.405 nan 8.360 nan 0.000 0.449 115 R N 0.789 121.350 120.500 0.100 0.000 2.547 115 R HA 0.247 4.587 4.340 -0.000 0.000 0.280 115 R C -1.320 174.957 176.300 -0.039 0.000 1.630 115 R CA -0.253 55.853 56.100 0.010 0.000 1.470 115 R CB 0.954 31.146 30.300 -0.180 0.000 1.178 115 R HN -0.031 nan 8.270 nan 0.000 0.591 116 L N 1.423 122.688 121.223 0.071 0.000 2.360 116 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 116 L C 0.395 177.286 176.870 0.035 0.000 1.121 116 L CA 0.438 55.268 54.840 -0.016 0.000 0.845 116 L CB 0.897 42.964 42.059 0.014 0.000 1.143 116 L HN 0.576 nan 8.230 nan 0.000 0.452 117 G N 4.124 112.919 108.800 -0.009 0.000 2.488 117 G HA2 0.630 4.590 3.960 -0.000 0.000 0.318 117 G HA3 0.630 4.590 3.960 -0.000 0.000 0.318 117 G C -1.482 173.507 174.900 0.148 0.000 1.188 117 G CA -0.533 44.628 45.100 0.102 0.000 0.944 117 G HN 0.576 nan 8.290 nan 0.000 0.495 118 V N 0.772 120.817 119.914 0.218 0.000 2.733 118 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 118 V C -0.561 175.688 176.094 0.259 0.000 1.084 118 V CA -0.495 61.962 62.300 0.261 0.000 0.905 118 V CB 1.900 33.941 31.823 0.363 0.000 1.010 118 V HN 0.650 nan 8.190 nan 0.000 0.424 119 I N 4.046 124.734 120.570 0.198 0.000 2.328 119 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 119 I C -0.745 175.512 176.117 0.234 0.000 1.012 119 I CA -0.205 61.214 61.300 0.199 0.000 1.195 119 I CB 1.132 39.198 38.000 0.111 0.000 1.350 119 I HN 0.649 nan 8.210 nan 0.000 0.464 120 W N 8.310 129.681 121.300 0.119 0.000 2.295 120 W HA 0.251 4.911 4.660 -0.000 0.000 0.333 120 W C -1.439 175.179 176.519 0.164 0.000 0.990 120 W CA -0.697 56.729 57.345 0.134 0.000 1.453 120 W CB 1.034 30.554 29.460 0.099 0.000 1.263 120 W HN 0.408 nan 8.180 nan 0.000 0.380 121 Y N 5.967 126.235 120.300 -0.053 0.000 2.454 121 Y HA 0.263 4.813 4.550 -0.000 0.000 0.345 121 Y C -0.321 175.560 175.900 -0.032 0.000 0.970 121 Y CA 0.756 58.836 58.100 -0.034 0.000 1.204 121 Y CB 0.206 38.584 38.460 -0.138 0.000 1.122 121 Y HN 0.313 nan 8.280 nan 0.000 0.514 122 D N 2.614 123.096 120.400 0.138 0.000 2.683 122 D HA 0.304 4.944 4.640 -0.000 0.000 0.246 122 D C -0.285 176.098 176.300 0.139 0.000 1.238 122 D CA -0.014 54.111 54.000 0.210 0.000 0.759 122 D CB 1.868 42.907 40.800 0.398 0.000 1.349 122 D HN 0.497 nan 8.370 nan 0.000 0.426 123 A N 1.047 123.946 122.820 0.130 0.000 2.067 123 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 123 A C 0.303 177.774 177.584 -0.187 0.000 1.156 123 A CA 1.142 53.134 52.037 -0.075 0.000 0.683 123 A CB -0.316 18.574 19.000 -0.183 0.000 0.808 123 A HN 0.532 nan 8.150 nan 0.000 0.455 124 H N -3.518 115.641 119.070 0.148 0.000 2.670 124 H HA 0.539 5.095 4.556 -0.000 0.000 0.361 124 H C 1.395 176.817 175.328 0.158 0.000 1.169 124 H CA -0.067 56.060 56.048 0.133 0.000 1.198 124 H CB 1.504 31.351 29.762 0.143 0.000 1.700 124 H HN 0.028 nan 8.280 nan 0.000 0.542 125 G N -0.577 108.327 108.800 0.174 0.000 2.453 125 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 125 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 125 G C -0.308 174.486 174.900 -0.175 0.000 1.147 125 G CA 0.363 45.464 45.100 0.001 0.000 0.802 125 G HN 0.804 nan 8.290 nan 0.000 0.535 126 D N -1.245 119.115 120.400 -0.066 0.000 2.800 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.232 126 D C 1.184 177.262 176.300 -0.370 0.000 1.137 126 D CA 1.127 55.031 54.000 -0.159 0.000 0.718 126 D CB -1.599 39.163 40.800 -0.063 0.000 1.084 126 D HN 0.621 nan 8.370 nan 0.000 0.432 127 V N -3.166 116.512 119.914 -0.393 0.000 3.006 127 V HA 0.303 4.423 4.120 -0.000 0.000 0.357 127 V C 0.793 176.529 176.094 -0.597 0.000 1.377 127 V CA -0.774 61.132 62.300 -0.657 0.000 1.198 127 V CB 0.448 31.748 31.823 -0.871 0.000 1.216 127 V HN 0.011 nan 8.190 nan 0.000 0.520 128 N N 2.373 120.874 118.700 -0.332 0.000 2.408 128 N HA 0.552 5.292 4.740 -0.000 0.000 0.260 128 N C 0.353 175.743 175.510 -0.199 0.000 1.242 128 N CA 0.778 53.692 53.050 -0.225 0.000 0.959 128 N CB 1.903 40.306 38.487 -0.139 0.000 1.201 128 N HN 0.759 nan 8.380 nan 0.000 0.511 129 T N -3.956 110.528 114.554 -0.117 0.000 2.864 129 T HA 0.584 4.933 4.350 -0.000 0.000 0.289 129 T C 1.034 175.715 174.700 -0.031 0.000 1.082 129 T CA -0.573 61.494 62.100 -0.054 0.000 1.009 129 T CB 1.204 70.070 68.868 -0.003 0.000 1.234 129 T HN 0.336 nan 8.240 nan 0.000 0.526 130 A N 0.385 123.207 122.820 0.003 0.000 1.978 130 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 130 A C 2.114 179.697 177.584 -0.000 0.000 1.170 130 A CA 1.504 53.544 52.037 0.004 0.000 0.636 130 A CB -0.860 18.169 19.000 0.049 0.000 0.810 130 A HN 0.849 nan 8.150 nan 0.000 0.448 131 E N -0.329 119.876 120.200 0.008 0.000 2.072 131 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 131 E C 2.161 178.758 176.600 -0.006 0.000 0.982 131 E CA 1.850 58.254 56.400 0.007 0.000 0.803 131 E CB -0.893 28.817 29.700 0.018 0.000 0.755 131 E HN 0.823 nan 8.360 nan 0.000 0.453 132 T N -1.737 112.807 114.554 -0.016 0.000 3.057 132 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 132 T C 1.298 175.977 174.700 -0.035 0.000 1.094 132 T CA 0.079 62.164 62.100 -0.024 0.000 1.088 132 T CB 0.139 68.989 68.868 -0.031 0.000 0.934 132 T HN -0.064 nan 8.240 nan 0.000 0.497 133 S N 2.732 118.405 115.700 -0.045 0.000 2.516 133 S HA 0.241 4.711 4.470 -0.000 0.000 0.282 133 S C -1.520 173.055 174.600 -0.041 0.000 1.286 133 S CA -1.212 56.956 58.200 -0.054 0.000 1.066 133 S CB 0.877 64.031 63.200 -0.075 0.000 0.884 133 S HN 0.140 nan 8.310 nan 0.000 0.491 134 P HA -0.012 nan 4.420 nan 0.000 0.220 134 P C 1.257 178.540 177.300 -0.029 0.000 1.152 134 P CA 0.664 63.750 63.100 -0.023 0.000 0.812 134 P CB 0.142 31.835 31.700 -0.012 0.000 0.792 135 S N -2.421 113.254 115.700 -0.043 0.000 2.475 135 S HA 0.300 4.770 4.470 -0.000 0.000 0.224 135 S C 1.777 176.334 174.600 -0.071 0.000 1.042 135 S CA 0.634 58.804 58.200 -0.051 0.000 0.935 135 S CB -0.852 62.313 63.200 -0.058 0.000 0.801 135 S HN 0.224 nan 8.310 nan 0.000 0.509 136 G N 1.738 110.485 108.800 -0.090 0.000 2.157 136 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 136 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 136 G C -0.311 174.501 174.900 -0.146 0.000 0.979 136 G CA -0.092 44.949 45.100 -0.098 0.000 0.650 136 G HN 0.497 nan 8.290 nan 0.000 0.529 137 N N 0.429 118.996 118.700 -0.221 0.000 2.452 137 N HA 0.341 5.081 4.740 -0.000 0.000 0.266 137 N C 1.777 177.048 175.510 -0.398 0.000 1.175 137 N CA -0.099 52.708 53.050 -0.405 0.000 0.945 137 N CB 0.775 38.798 38.487 -0.773 0.000 1.063 137 N HN 0.265 nan 8.380 nan 0.000 0.472 138 I N 1.652 122.062 120.570 -0.267 0.000 2.614 138 I HA -0.261 3.909 4.170 -0.000 0.000 0.258 138 I C 1.559 177.623 176.117 -0.088 0.000 1.189 138 I CA 0.857 62.073 61.300 -0.141 0.000 1.462 138 I CB -0.312 37.651 38.000 -0.062 0.000 1.092 138 I HN 0.603 nan 8.210 nan 0.000 0.442 139 H N -0.222 118.854 119.070 0.009 0.000 2.560 139 H HA 0.037 4.593 4.556 -0.000 0.000 0.283 139 H C 1.809 177.149 175.328 0.019 0.000 1.028 139 H CA 0.910 56.981 56.048 0.039 0.000 1.221 139 H CB -0.767 29.021 29.762 0.043 0.000 1.363 139 H HN 0.220 nan 8.280 nan 0.000 0.594 140 G N -0.425 108.333 108.800 -0.070 0.000 3.233 140 G HA2 0.214 4.174 3.960 -0.000 0.000 0.234 140 G HA3 0.214 4.174 3.960 -0.000 0.000 0.234 140 G C 0.848 175.692 174.900 -0.093 0.000 1.137 140 G CA -0.097 44.975 45.100 -0.048 0.000 0.763 140 G HN 0.441 nan 8.290 nan 0.000 0.549 141 M N 0.340 119.886 119.600 -0.090 0.000 2.279 141 M HA 0.179 4.659 4.480 -0.000 0.000 0.306 141 M C -1.012 175.213 176.300 -0.125 0.000 0.965 141 M CA -0.395 54.826 55.300 -0.132 0.000 1.038 141 M CB 0.819 33.356 32.600 -0.104 0.000 1.636 141 M HN -0.092 nan 8.290 nan 0.000 0.574 142 P HA -0.221 nan 4.420 nan 0.000 0.217 142 P C 1.511 178.730 177.300 -0.134 0.000 1.151 142 P CA 1.347 64.455 63.100 0.013 0.000 0.849 142 P CB 0.100 31.932 31.700 0.219 0.000 0.787 143 L N -0.186 120.742 121.223 -0.493 0.000 2.072 143 L HA 0.056 4.395 4.340 -0.000 0.000 0.205 143 L C 2.622 179.288 176.870 -0.340 0.000 1.079 143 L CA 1.914 56.322 54.840 -0.720 0.000 0.752 143 L CB -1.649 39.602 42.059 -1.345 0.000 0.906 143 L HN -0.087 nan 8.230 nan 0.000 0.436 144 A N -0.177 122.422 122.820 -0.368 0.000 1.865 144 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 144 A C 2.479 180.057 177.584 -0.009 0.000 1.191 144 A CA 2.137 54.017 52.037 -0.263 0.000 0.623 144 A CB -1.364 17.324 19.000 -0.521 0.000 0.826 144 A HN 0.567 nan 8.150 nan 0.000 0.444 145 A N -0.473 122.308 122.820 -0.066 0.000 1.917 145 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 145 A C 2.408 179.965 177.584 -0.045 0.000 1.182 145 A CA 2.344 54.360 52.037 -0.034 0.000 0.633 145 A CB -0.991 17.989 19.000 -0.032 0.000 0.819 145 A HN 0.497 nan 8.150 nan 0.000 0.448 146 S N -0.487 115.190 115.700 -0.039 0.000 2.447 146 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 146 S C 1.484 176.078 174.600 -0.011 0.000 1.006 146 S CA 1.015 59.197 58.200 -0.029 0.000 0.957 146 S CB -0.291 62.920 63.200 0.017 0.000 0.773 146 S HN 0.497 nan 8.310 nan 0.000 0.507 147 L N 0.536 121.787 121.223 0.046 0.000 2.599 147 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 147 L C 1.581 178.389 176.870 -0.103 0.000 1.141 147 L CA 0.399 55.314 54.840 0.125 0.000 0.877 147 L CB -0.261 42.043 42.059 0.407 0.000 1.009 147 L HN 0.498 nan 8.230 nan 0.000 0.447 148 G N -0.238 108.432 108.800 -0.216 0.000 2.134 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.209 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.209 148 G C -0.156 174.305 174.900 -0.732 0.000 0.993 148 G CA -0.565 44.249 45.100 -0.477 0.000 0.669 148 G HN 0.182 nan 8.290 nan 0.000 0.519 149 F N 0.527 120.503 119.950 0.043 0.000 2.513 149 F HA 0.679 5.205 4.527 -0.000 0.000 0.358 149 F C 0.794 176.592 175.800 -0.004 0.000 1.118 149 F CA 0.003 58.040 58.000 0.062 0.000 1.037 149 F CB 1.761 40.893 39.000 0.220 0.000 1.276 149 F HN 0.526 nan 8.300 nan 0.000 0.446 150 G N 0.802 109.661 108.800 0.099 0.000 2.325 150 G HA2 0.107 4.067 3.960 -0.000 0.000 0.295 150 G HA3 0.107 4.067 3.960 -0.000 0.000 0.295 150 G C -1.906 173.025 174.900 0.052 0.000 1.274 150 G CA -0.981 44.157 45.100 0.063 0.000 0.857 150 G HN 0.541 nan 8.290 nan 0.000 0.499 151 H N 1.212 120.271 119.070 -0.018 0.000 2.848 151 H HA 0.208 4.764 4.556 -0.000 0.000 0.341 151 H C -1.405 173.907 175.328 -0.027 0.000 1.060 151 H CA -0.594 55.442 56.048 -0.019 0.000 1.444 151 H CB 1.798 31.546 29.762 -0.023 0.000 1.446 151 H HN 0.037 nan 8.280 nan 0.000 0.583 152 P HA -0.198 nan 4.420 nan 0.000 0.217 152 P C 1.071 178.357 177.300 -0.023 0.000 1.151 152 P CA 2.375 65.340 63.100 -0.226 0.000 0.849 152 P CB -0.001 31.499 31.700 -0.333 0.000 0.787 153 A N -1.495 121.463 122.820 0.231 0.000 2.019 153 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 153 A C 2.075 179.733 177.584 0.124 0.000 1.164 153 A CA 1.405 53.590 52.037 0.248 0.000 0.644 153 A CB -1.291 17.903 19.000 0.324 0.000 0.805 153 A HN 0.170 nan 8.150 nan 0.000 0.449 154 L N -1.214 120.083 121.223 0.123 0.000 2.286 154 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 154 L C 2.791 179.653 176.870 -0.014 0.000 1.068 154 L CA 1.285 56.149 54.840 0.040 0.000 0.811 154 L CB -0.794 41.290 42.059 0.041 0.000 0.989 154 L HN 0.507 nan 8.230 nan 0.000 0.467 155 T N -3.169 111.368 114.554 -0.029 0.000 2.962 155 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 155 T C 1.632 176.262 174.700 -0.117 0.000 1.088 155 T CA 0.753 62.801 62.100 -0.087 0.000 1.127 155 T CB -0.081 68.722 68.868 -0.107 0.000 0.883 155 T HN 0.170 nan 8.240 nan 0.000 0.493 156 Q N 0.375 120.127 119.800 -0.080 0.000 2.319 156 Q HA 0.336 4.675 4.340 -0.000 0.000 0.202 156 Q C 0.594 176.548 176.000 -0.077 0.000 0.896 156 Q CA -0.204 55.551 55.803 -0.079 0.000 0.942 156 Q CB 0.051 28.765 28.738 -0.040 0.000 1.083 156 Q HN 0.521 nan 8.270 nan 0.000 0.510 157 I N 1.216 121.739 120.570 -0.080 0.000 2.906 157 I HA -0.103 4.067 4.170 -0.000 0.000 0.302 157 I C 1.470 177.533 176.117 -0.091 0.000 1.220 157 I CA 1.672 62.937 61.300 -0.058 0.000 1.441 157 I CB -0.388 37.584 38.000 -0.048 0.000 1.336 157 I HN 0.484 nan 8.210 nan 0.000 0.565 158 G N 4.653 113.456 108.800 0.005 0.000 2.176 158 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.253 158 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.253 158 G C 0.962 175.996 174.900 0.224 0.000 0.979 158 G CA 0.220 45.382 45.100 0.103 0.000 0.641 158 G HN 1.761 nan 8.290 nan 0.000 0.530 159 G N -1.735 107.142 108.800 0.128 0.000 2.137 159 G HA2 0.228 4.188 3.960 -0.000 0.000 0.237 159 G HA3 0.228 4.188 3.960 -0.000 0.000 0.237 159 G C 0.198 175.261 174.900 0.273 0.000 1.002 159 G CA 1.279 46.477 45.100 0.163 0.000 0.702 159 G HN 2.507 nan 8.290 nan 0.000 0.515 160 Y N -2.732 117.560 120.300 -0.013 0.000 2.741 160 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 160 Y C -0.435 175.450 175.900 -0.024 0.000 1.226 160 Y CA -1.138 56.951 58.100 -0.020 0.000 1.072 160 Y CB 0.608 39.057 38.460 -0.018 0.000 1.331 160 Y HN 1.318 nan 8.280 nan 0.000 0.453 161 S N 0.359 116.074 115.700 0.025 0.000 2.580 161 S HA 0.714 5.184 4.470 -0.000 0.000 0.281 161 S C -3.340 171.256 174.600 -0.007 0.000 1.129 161 S CA -0.986 57.160 58.200 -0.090 0.000 0.862 161 S CB 1.346 64.462 63.200 -0.140 0.000 1.090 161 S HN 0.918 nan 8.310 nan 0.000 0.451 162 P HA 0.610 nan 4.420 nan 0.000 0.280 162 P C -0.195 177.113 177.300 0.014 0.000 1.272 162 P CA -0.565 62.493 63.100 -0.070 0.000 0.819 162 P CB 1.010 32.663 31.700 -0.078 0.000 1.122 163 K N -0.502 119.886 120.400 -0.021 0.000 2.262 163 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 163 K C 0.923 177.612 176.600 0.148 0.000 1.049 163 K CA 0.772 57.108 56.287 0.080 0.000 0.979 163 K CB -0.363 32.130 32.500 -0.011 0.000 0.773 163 K HN 0.559 nan 8.250 nan 0.000 0.474 164 I N -3.608 117.030 120.570 0.114 0.000 3.095 164 I HA 0.413 4.582 4.170 -0.000 0.000 0.310 164 I C -1.244 174.942 176.117 0.114 0.000 1.196 164 I CA -1.304 60.088 61.300 0.152 0.000 0.985 164 I CB 2.374 40.474 38.000 0.167 0.000 1.250 164 I HN -0.331 nan 8.210 nan 0.000 0.446 165 K N 2.342 122.801 120.400 0.097 0.000 2.123 165 K HA 0.437 4.757 4.320 -0.000 0.000 0.259 165 K C -2.139 174.433 176.600 -0.047 0.000 0.960 165 K CA -1.518 54.747 56.287 -0.036 0.000 0.872 165 K CB 1.878 34.232 32.500 -0.243 0.000 1.079 165 K HN 0.306 nan 8.250 nan 0.000 0.440 166 P HA -0.174 nan 4.420 nan 0.000 0.218 166 P C 0.024 177.326 177.300 0.004 0.000 1.148 166 P CA 1.271 64.377 63.100 0.009 0.000 0.822 166 P CB 0.269 31.953 31.700 -0.026 0.000 0.784 167 E N -2.058 118.084 120.200 -0.097 0.000 2.478 167 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 167 E C 0.801 177.510 176.600 0.182 0.000 1.046 167 E CA 0.813 57.213 56.400 -0.000 0.000 0.870 167 E CB -0.813 28.807 29.700 -0.134 0.000 0.818 167 E HN 0.580 nan 8.360 nan 0.000 0.527 168 H N -0.894 118.281 119.070 0.174 0.000 2.505 168 H HA 0.302 4.858 4.556 -0.000 0.000 0.286 168 H C -0.587 174.867 175.328 0.210 0.000 1.072 168 H CA -0.606 55.547 56.048 0.175 0.000 1.141 168 H CB 0.809 30.633 29.762 0.104 0.000 1.550 168 H HN -0.093 nan 8.280 nan 0.000 0.547 169 V N 1.810 121.903 119.914 0.298 0.000 2.555 169 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 169 V C -0.297 175.924 176.094 0.213 0.000 1.038 169 V CA -0.852 61.593 62.300 0.241 0.000 0.887 169 V CB 2.484 34.405 31.823 0.164 0.000 0.991 169 V HN -0.040 nan 8.190 nan 0.000 0.434 170 V N 5.849 125.898 119.914 0.225 0.000 2.482 170 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 170 V C -0.346 175.886 176.094 0.230 0.000 1.026 170 V CA -0.436 61.978 62.300 0.190 0.000 0.856 170 V CB 1.686 33.640 31.823 0.219 0.000 1.001 170 V HN 0.647 nan 8.190 nan 0.000 0.424 171 L N 5.936 127.271 121.223 0.186 0.000 2.326 171 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 171 L C -0.560 176.431 176.870 0.202 0.000 1.092 171 L CA -0.102 54.865 54.840 0.212 0.000 0.810 171 L CB 1.196 43.328 42.059 0.122 0.000 1.153 171 L HN 0.497 nan 8.230 nan 0.000 0.439 172 I N 2.123 122.778 120.570 0.141 0.000 2.569 172 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 172 I C 0.666 176.662 176.117 -0.201 0.000 1.088 172 I CA -0.395 60.900 61.300 -0.009 0.000 1.047 172 I CB 1.915 39.855 38.000 -0.100 0.000 1.237 172 I HN 0.783 nan 8.210 nan 0.000 0.421 173 G N 4.072 112.775 108.800 -0.162 0.000 2.175 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 173 G C 0.153 175.007 174.900 -0.077 0.000 0.982 173 G CA -0.239 44.746 45.100 -0.192 0.000 0.641 173 G HN 0.448 nan 8.290 nan 0.000 0.527 174 V N 1.577 121.481 119.914 -0.016 0.000 2.617 174 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 174 V C 1.486 177.564 176.094 -0.026 0.000 1.040 174 V CA 1.549 63.849 62.300 0.000 0.000 1.149 174 V CB 1.057 32.900 31.823 0.032 0.000 0.914 174 V HN 0.751 nan 8.190 nan 0.000 0.487 175 R N 1.761 122.222 120.500 -0.064 0.000 2.471 175 R HA 0.265 4.605 4.340 -0.000 0.000 0.326 175 R C 0.044 176.292 176.300 -0.087 0.000 0.875 175 R CA 0.012 56.074 56.100 -0.063 0.000 1.102 175 R CB 0.512 30.776 30.300 -0.061 0.000 1.749 175 R HN 0.539 nan 8.270 nan 0.000 0.487 176 S N 1.381 117.009 115.700 -0.120 0.000 2.775 176 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 176 S C -1.217 173.379 174.600 -0.006 0.000 1.156 176 S CA -0.566 57.574 58.200 -0.100 0.000 1.081 176 S CB 0.702 63.750 63.200 -0.254 0.000 1.054 176 S HN 0.277 nan 8.310 nan 0.000 0.482 177 L N 2.979 124.209 121.223 0.013 0.000 2.393 177 L HA 0.628 4.968 4.340 -0.000 0.000 0.260 177 L C -0.714 176.169 176.870 0.020 0.000 1.002 177 L CA -1.095 53.761 54.840 0.027 0.000 0.818 177 L CB 2.110 44.172 42.059 0.006 0.000 1.369 177 L HN 0.487 nan 8.230 nan 0.000 0.412 178 D N 0.738 121.148 120.400 0.016 0.000 2.312 178 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 178 D C 0.760 177.058 176.300 -0.002 0.000 1.086 178 D CA -0.387 53.617 54.000 0.006 0.000 0.948 178 D CB 1.525 42.323 40.800 -0.003 0.000 1.162 178 D HN 0.439 nan 8.370 nan 0.000 0.446 179 E N 1.091 121.288 120.200 -0.004 0.000 2.118 179 E HA -0.140 4.209 4.350 -0.000 0.000 0.195 179 E C 1.931 178.529 176.600 -0.004 0.000 0.992 179 E CA 1.035 57.431 56.400 -0.007 0.000 0.804 179 E CB -0.379 29.316 29.700 -0.009 0.000 0.741 179 E HN 0.685 nan 8.360 nan 0.000 0.458 180 G N 1.141 109.939 108.800 -0.004 0.000 2.432 180 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 180 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 180 G C 1.461 176.376 174.900 0.024 0.000 1.135 180 G CA 0.607 45.710 45.100 0.005 0.000 0.767 180 G HN 0.290 nan 8.290 nan 0.000 0.550 181 E N 0.394 120.594 120.200 -0.001 0.000 2.106 181 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 181 E C 2.509 179.134 176.600 0.042 0.000 0.984 181 E CA 0.757 57.154 56.400 -0.004 0.000 0.806 181 E CB -0.049 29.627 29.700 -0.040 0.000 0.750 181 E HN 0.391 nan 8.360 nan 0.000 0.458 182 K N 1.089 121.499 120.400 0.015 0.000 2.057 182 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 182 K C 2.203 178.805 176.600 0.002 0.000 1.049 182 K CA 1.032 57.320 56.287 0.003 0.000 0.931 182 K CB -0.100 32.392 32.500 -0.013 0.000 0.714 182 K HN -0.044 nan 8.250 nan 0.000 0.440 183 K N 0.648 121.052 120.400 0.008 0.000 2.026 183 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 183 K C 2.078 178.665 176.600 -0.022 0.000 1.048 183 K CA 1.216 57.494 56.287 -0.014 0.000 0.929 183 K CB -0.178 32.316 32.500 -0.010 0.000 0.713 183 K HN 0.017 nan 8.250 nan 0.000 0.439 184 F N 2.052 121.925 119.950 -0.128 0.000 2.046 184 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 184 F C 1.922 177.623 175.800 -0.166 0.000 1.123 184 F CA 1.456 59.351 58.000 -0.174 0.000 1.199 184 F CB -0.220 38.673 39.000 -0.178 0.000 0.972 184 F HN -0.030 nan 8.300 nan 0.000 0.474 185 I N 0.572 121.233 120.570 0.151 0.000 2.151 185 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 185 I C 2.561 178.622 176.117 -0.094 0.000 1.080 185 I CA 1.763 63.087 61.300 0.040 0.000 1.339 185 I CB -1.588 36.427 38.000 0.026 0.000 1.039 185 I HN 0.250 nan 8.210 nan 0.000 0.409 186 R N 1.030 121.477 120.500 -0.089 0.000 2.070 186 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 186 R C 2.266 178.474 176.300 -0.153 0.000 1.138 186 R CA 1.855 57.892 56.100 -0.106 0.000 0.936 186 R CB -0.092 30.159 30.300 -0.081 0.000 0.839 186 R HN 0.425 nan 8.270 nan 0.000 0.429 187 E N -0.138 119.942 120.200 -0.201 0.000 2.150 187 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 187 E C 1.774 178.186 176.600 -0.312 0.000 0.985 187 E CA 0.784 57.041 56.400 -0.239 0.000 0.814 187 E CB 0.155 29.701 29.700 -0.256 0.000 0.752 187 E HN 0.186 nan 8.360 nan 0.000 0.466 188 K N -0.263 119.866 120.400 -0.452 0.000 2.418 188 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 188 K C 1.043 177.497 176.600 -0.243 0.000 1.035 188 K CA 0.732 56.744 56.287 -0.459 0.000 1.003 188 K CB 0.308 32.344 32.500 -0.772 0.000 0.793 188 K HN 0.253 nan 8.250 nan 0.000 0.494 189 G N 2.472 111.158 108.800 -0.190 0.000 2.298 189 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 189 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 189 G C -0.034 174.813 174.900 -0.088 0.000 1.075 189 G CA -0.067 44.962 45.100 -0.118 0.000 0.960 189 G HN 0.271 nan 8.290 nan 0.000 0.502 190 I N 0.108 120.625 120.570 -0.088 0.000 2.371 190 I HA 0.200 4.369 4.170 -0.000 0.000 0.290 190 I C 1.044 177.114 176.117 -0.078 0.000 1.028 190 I CA -0.483 60.790 61.300 -0.045 0.000 1.345 190 I CB 1.152 39.148 38.000 -0.006 0.000 1.407 190 I HN 0.138 nan 8.210 nan 0.000 0.501 191 K N 7.479 127.819 120.400 -0.101 0.000 2.412 191 K HA 0.371 4.690 4.320 -0.000 0.000 0.281 191 K C -0.858 175.644 176.600 -0.163 0.000 1.027 191 K CA 0.043 56.200 56.287 -0.216 0.000 0.989 191 K CB 0.683 32.968 32.500 -0.358 0.000 0.935 191 K HN 0.580 nan 8.250 nan 0.000 0.475 192 I N 4.384 124.799 120.570 -0.257 0.000 2.644 192 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 192 I C -1.829 174.117 176.117 -0.285 0.000 1.180 192 I CA -0.923 60.283 61.300 -0.157 0.000 1.040 192 I CB 1.251 39.204 38.000 -0.079 0.000 1.255 192 I HN 0.650 nan 8.210 nan 0.000 0.422 193 Y N 5.960 126.242 120.300 -0.030 0.000 2.587 193 Y HA 0.302 4.852 4.550 -0.000 0.000 0.328 193 Y C 0.952 176.834 175.900 -0.031 0.000 0.980 193 Y CA -0.536 57.545 58.100 -0.032 0.000 1.272 193 Y CB 1.339 39.773 38.460 -0.045 0.000 1.094 193 Y HN 0.569 nan 8.280 nan 0.000 0.503 194 T N -1.197 113.411 114.554 0.091 0.000 2.726 194 T HA 0.050 4.400 4.350 -0.000 0.000 0.294 194 T C 1.513 176.258 174.700 0.076 0.000 1.013 194 T CA -0.781 61.358 62.100 0.063 0.000 0.996 194 T CB 0.701 69.600 68.868 0.052 0.000 1.016 194 T HN 0.471 nan 8.240 nan 0.000 0.529 195 M N 0.288 119.915 119.600 0.046 0.000 2.267 195 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 195 M C 2.116 178.456 176.300 0.067 0.000 1.063 195 M CA 1.545 56.865 55.300 0.033 0.000 1.090 195 M CB -1.831 30.778 32.600 0.016 0.000 1.392 195 M HN 0.863 nan 8.290 nan 0.000 0.422 196 H N 0.358 119.429 119.070 0.000 0.000 2.319 196 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 196 H C 1.503 176.843 175.328 0.019 0.000 1.092 196 H CA 2.112 58.162 56.048 0.003 0.000 1.302 196 H CB 0.315 30.074 29.762 -0.005 0.000 1.373 196 H HN 0.301 nan 8.280 nan 0.000 0.497 197 E N 0.056 120.286 120.200 0.051 0.000 2.106 197 E HA -0.093 4.256 4.350 -0.000 0.000 0.192 197 E C 2.539 179.153 176.600 0.023 0.000 0.984 197 E CA 0.995 57.414 56.400 0.033 0.000 0.806 197 E CB -0.041 29.767 29.700 0.179 0.000 0.750 197 E HN 0.257 nan 8.360 nan 0.000 0.458 198 V N 1.499 121.429 119.914 0.027 0.000 2.427 198 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 198 V C 1.516 177.585 176.094 -0.040 0.000 1.051 198 V CA 1.847 64.137 62.300 -0.016 0.000 1.048 198 V CB -0.447 31.358 31.823 -0.030 0.000 0.666 198 V HN 0.219 nan 8.190 nan 0.000 0.456 199 D N 0.131 120.497 120.400 -0.057 0.000 2.097 199 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 199 D C 2.457 178.701 176.300 -0.094 0.000 0.989 199 D CA 1.294 55.253 54.000 -0.069 0.000 0.827 199 D CB -0.181 40.576 40.800 -0.072 0.000 0.966 199 D HN 0.397 nan 8.370 nan 0.000 0.456 200 R N -0.192 120.215 120.500 -0.155 0.000 2.119 200 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 200 R C 2.316 178.573 176.300 -0.071 0.000 1.088 200 R CA 0.462 56.479 56.100 -0.139 0.000 0.984 200 R CB 0.065 30.226 30.300 -0.231 0.000 0.884 200 R HN 0.209 nan 8.270 nan 0.000 0.447 201 L N -0.814 120.381 121.223 -0.047 0.000 2.357 201 L HA 0.258 4.598 4.340 -0.000 0.000 0.211 201 L C 0.722 177.576 176.870 -0.027 0.000 1.075 201 L CA 0.238 55.067 54.840 -0.019 0.000 0.830 201 L CB 0.036 42.106 42.059 0.018 0.000 0.996 201 L HN 0.312 nan 8.230 nan 0.000 0.467 202 G N -0.055 108.724 108.800 -0.036 0.000 2.777 202 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 202 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 202 G C -0.033 174.834 174.900 -0.055 0.000 1.177 202 G CA -0.074 45.004 45.100 -0.037 0.000 0.775 202 G HN -0.004 nan 8.290 nan 0.000 0.613 203 M N 1.343 120.912 119.600 -0.052 0.000 2.149 203 M HA -0.019 4.461 4.480 -0.000 0.000 0.261 203 M C 2.662 178.918 176.300 -0.074 0.000 1.064 203 M CA 3.247 58.506 55.300 -0.068 0.000 1.102 203 M CB -0.703 31.875 32.600 -0.036 0.000 1.369 203 M HN 0.789 nan 8.290 nan 0.000 0.408 204 T N -0.342 114.183 114.554 -0.049 0.000 2.684 204 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 204 T C 1.896 176.563 174.700 -0.056 0.000 1.036 204 T CA 1.816 63.889 62.100 -0.044 0.000 1.148 204 T CB -0.338 68.514 68.868 -0.026 0.000 0.863 204 T HN 0.449 nan 8.240 nan 0.000 0.436 205 R N 0.471 120.938 120.500 -0.056 0.000 2.075 205 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 205 R C 2.392 178.627 176.300 -0.109 0.000 1.126 205 R CA 1.014 57.084 56.100 -0.051 0.000 0.963 205 R CB -0.511 29.775 30.300 -0.024 0.000 0.858 205 R HN 0.217 nan 8.270 nan 0.000 0.435 206 V N 1.134 120.927 119.914 -0.202 0.000 2.282 206 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 206 V C 2.460 178.296 176.094 -0.431 0.000 1.057 206 V CA 1.730 63.727 62.300 -0.505 0.000 1.032 206 V CB -0.369 31.133 31.823 -0.536 0.000 0.645 206 V HN 0.372 nan 8.190 nan 0.000 0.447 207 M N -0.680 118.785 119.600 -0.225 0.000 2.132 207 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 207 M C 2.141 178.398 176.300 -0.072 0.000 1.065 207 M CA 1.465 56.688 55.300 -0.128 0.000 1.122 207 M CB -1.289 31.266 32.600 -0.076 0.000 1.365 207 M HN 0.441 nan 8.290 nan 0.000 0.411 208 E N 0.075 120.241 120.200 -0.057 0.000 2.051 208 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 208 E C 1.984 178.594 176.600 0.017 0.000 0.991 208 E CA 1.261 57.653 56.400 -0.013 0.000 0.799 208 E CB -0.098 29.598 29.700 -0.008 0.000 0.748 208 E HN 0.583 nan 8.360 nan 0.000 0.449 209 E N 0.081 120.288 120.200 0.011 0.000 2.051 209 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 209 E C 2.200 178.884 176.600 0.139 0.000 0.991 209 E CA 1.482 57.935 56.400 0.088 0.000 0.799 209 E CB -0.104 29.678 29.700 0.137 0.000 0.748 209 E HN 0.181 nan 8.360 nan 0.000 0.449 210 T N 1.556 116.149 114.554 0.065 0.000 2.674 210 T HA -0.135 4.214 4.350 -0.000 0.000 0.265 210 T C 2.034 176.831 174.700 0.162 0.000 1.039 210 T CA 1.002 63.181 62.100 0.131 0.000 1.150 210 T CB -0.247 68.637 68.868 0.027 0.000 0.864 210 T HN 0.098 nan 8.240 nan 0.000 0.427 211 I N 1.314 121.935 120.570 0.086 0.000 2.208 211 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 211 I C 2.899 179.071 176.117 0.092 0.000 1.097 211 I CA 1.258 62.602 61.300 0.073 0.000 1.363 211 I CB -0.479 37.540 38.000 0.032 0.000 1.051 211 I HN 0.208 nan 8.210 nan 0.000 0.413 212 A N 0.018 122.899 122.820 0.102 0.000 1.898 212 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 212 A C 2.279 179.941 177.584 0.130 0.000 1.181 212 A CA 1.486 53.581 52.037 0.098 0.000 0.620 212 A CB -1.025 18.031 19.000 0.094 0.000 0.819 212 A HN 0.504 nan 8.150 nan 0.000 0.442 213 Y N 0.643 120.981 120.300 0.064 0.000 2.070 213 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 213 Y C 2.039 177.982 175.900 0.071 0.000 1.148 213 Y CA 2.171 60.318 58.100 0.078 0.000 1.125 213 Y CB -0.417 38.107 38.460 0.108 0.000 0.975 213 Y HN 0.211 nan 8.280 nan 0.000 0.492 214 L N 0.213 121.535 121.223 0.166 0.000 2.046 214 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 214 L C 2.617 179.462 176.870 -0.041 0.000 1.077 214 L CA 1.861 56.724 54.840 0.038 0.000 0.747 214 L CB -0.663 41.479 42.059 0.139 0.000 0.896 214 L HN 0.187 nan 8.230 nan 0.000 0.432 215 K N 0.802 121.204 120.400 0.003 0.000 2.044 215 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 215 K C 1.804 178.382 176.600 -0.037 0.000 1.049 215 K CA 1.961 58.243 56.287 -0.008 0.000 0.927 215 K CB -0.058 32.452 32.500 0.016 0.000 0.713 215 K HN 0.475 nan 8.250 nan 0.000 0.443 216 E N 0.420 120.588 120.200 -0.053 0.000 2.512 216 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 216 E C 0.564 177.101 176.600 -0.106 0.000 1.083 216 E CA 0.409 56.771 56.400 -0.064 0.000 0.873 216 E CB 0.062 29.733 29.700 -0.049 0.000 0.897 216 E HN 0.413 nan 8.360 nan 0.000 0.514 217 R N -0.305 120.105 120.500 -0.150 0.000 2.478 217 R HA 0.137 4.477 4.340 -0.000 0.000 0.377 217 R C -0.292 175.838 176.300 -0.283 0.000 0.853 217 R CA 0.019 56.011 56.100 -0.180 0.000 1.113 217 R CB 0.200 30.381 30.300 -0.198 0.000 1.725 217 R HN 0.114 nan 8.270 nan 0.000 0.524 218 T N -1.722 112.703 114.554 -0.215 0.000 2.883 218 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 218 T C -0.445 174.208 174.700 -0.078 0.000 1.117 218 T CA -0.488 61.477 62.100 -0.226 0.000 1.006 218 T CB 2.096 70.833 68.868 -0.218 0.000 1.191 218 T HN 0.104 nan 8.240 nan 0.000 0.508 219 D N -1.108 119.286 120.400 -0.010 0.000 2.431 219 D HA 0.381 5.021 4.640 -0.000 0.000 0.213 219 D C 0.656 177.067 176.300 0.184 0.000 1.130 219 D CA -0.250 53.809 54.000 0.099 0.000 0.834 219 D CB 0.237 41.121 40.800 0.141 0.000 0.985 219 D HN 1.056 nan 8.370 nan 0.000 0.504 220 G N -0.765 108.025 108.800 -0.016 0.000 2.655 220 G HA2 0.469 4.428 3.960 -0.000 0.000 0.296 220 G HA3 0.469 4.428 3.960 -0.000 0.000 0.296 220 G C -1.987 172.747 174.900 -0.277 0.000 1.485 220 G CA -0.643 44.299 45.100 -0.262 0.000 0.869 220 G HN 0.039 nan 8.290 nan 0.000 0.540 221 V N 1.228 121.025 119.914 -0.195 0.000 2.638 221 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 221 V C -0.770 175.299 176.094 -0.042 0.000 1.052 221 V CA -0.857 61.394 62.300 -0.081 0.000 0.885 221 V CB 1.803 33.619 31.823 -0.013 0.000 0.999 221 V HN 1.033 nan 8.190 nan 0.000 0.424 222 H N 4.321 123.337 119.070 -0.089 0.000 2.467 222 H HA 0.693 5.249 4.556 -0.000 0.000 0.326 222 H C -0.954 174.368 175.328 -0.010 0.000 1.094 222 H CA -0.606 55.404 56.048 -0.064 0.000 1.253 222 H CB 1.639 31.377 29.762 -0.041 0.000 1.439 222 H HN 0.582 nan 8.280 nan 0.000 0.479 223 L N 4.452 125.316 121.223 -0.598 0.000 2.265 223 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 223 L C -0.608 175.791 176.870 -0.785 0.000 1.033 223 L CA 0.129 54.667 54.840 -0.502 0.000 0.814 223 L CB 1.223 43.087 42.059 -0.326 0.000 1.203 223 L HN 0.598 nan 8.230 nan 0.000 0.423 224 S N 6.139 121.507 115.700 -0.554 0.000 2.512 224 S HA 0.447 4.916 4.470 -0.000 0.000 0.291 224 S C -0.631 173.631 174.600 -0.565 0.000 1.151 224 S CA -0.562 57.329 58.200 -0.515 0.000 1.120 224 S CB -0.168 62.779 63.200 -0.421 0.000 1.029 224 S HN 0.674 nan 8.310 nan 0.000 0.485 225 L N 4.615 125.425 121.223 -0.689 0.000 2.257 225 L HA 0.506 4.846 4.340 -0.000 0.000 0.290 225 L C -0.514 176.016 176.870 -0.567 0.000 1.044 225 L CA -0.428 54.014 54.840 -0.664 0.000 0.810 225 L CB 0.804 42.217 42.059 -1.077 0.000 1.193 225 L HN 0.445 nan 8.230 nan 0.000 0.425 226 D N 4.654 124.849 120.400 -0.342 0.000 2.274 226 D HA 0.092 4.732 4.640 -0.000 0.000 0.239 226 D C 1.041 177.310 176.300 -0.052 0.000 1.104 226 D CA -0.457 53.388 54.000 -0.257 0.000 0.840 226 D CB 1.494 42.258 40.800 -0.060 0.000 1.100 226 D HN 0.428 nan 8.370 nan 0.000 0.477 227 L N 3.364 124.565 121.223 -0.037 0.000 2.261 227 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 227 L C 1.507 178.432 176.870 0.090 0.000 1.114 227 L CA 1.387 56.257 54.840 0.050 0.000 0.777 227 L CB -1.030 41.065 42.059 0.060 0.000 0.910 227 L HN 0.587 nan 8.230 nan 0.000 0.440 228 D N -1.395 119.060 120.400 0.091 0.000 2.378 228 D HA -0.088 4.551 4.640 -0.000 0.000 0.227 228 D C 1.937 178.305 176.300 0.114 0.000 1.012 228 D CA 0.838 54.907 54.000 0.115 0.000 0.905 228 D CB -0.450 40.445 40.800 0.158 0.000 0.895 228 D HN 0.196 nan 8.370 nan 0.000 0.532 229 G N -0.175 108.707 108.800 0.138 0.000 2.443 229 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.219 229 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.219 229 G C 0.575 175.532 174.900 0.095 0.000 1.131 229 G CA 0.158 45.321 45.100 0.104 0.000 0.775 229 G HN 0.224 nan 8.290 nan 0.000 0.547 230 L N 0.211 121.525 121.223 0.152 0.000 2.439 230 L HA 0.347 4.687 4.340 -0.000 0.000 0.261 230 L C 0.173 177.096 176.870 0.089 0.000 1.153 230 L CA -0.527 54.397 54.840 0.140 0.000 0.808 230 L CB 1.205 43.368 42.059 0.173 0.000 1.126 230 L HN 0.040 nan 8.230 nan 0.000 0.460 231 D N 1.061 121.507 120.400 0.077 0.000 2.382 231 D HA 0.116 4.755 4.640 -0.000 0.000 0.245 231 D C -1.761 174.573 176.300 0.056 0.000 1.120 231 D CA -1.041 52.992 54.000 0.054 0.000 0.890 231 D CB 1.191 42.020 40.800 0.048 0.000 1.201 231 D HN 0.282 nan 8.370 nan 0.000 0.433 232 P HA -0.150 nan 4.420 nan 0.000 0.223 232 P C 0.866 178.186 177.300 0.033 0.000 1.144 232 P CA 0.942 64.065 63.100 0.039 0.000 0.783 232 P CB 0.055 31.774 31.700 0.032 0.000 0.771 233 S N -1.838 113.882 115.700 0.034 0.000 2.406 233 S HA -0.106 4.363 4.470 -0.000 0.000 0.228 233 S C 1.535 176.152 174.600 0.028 0.000 1.020 233 S CA 1.155 59.371 58.200 0.027 0.000 0.965 233 S CB -0.726 62.490 63.200 0.027 0.000 0.798 233 S HN 0.083 nan 8.310 nan 0.000 0.488 234 D N 1.847 122.276 120.400 0.048 0.000 2.323 234 D HA 0.329 4.968 4.640 -0.000 0.000 0.218 234 D C 0.659 176.990 176.300 0.053 0.000 0.973 234 D CA 0.989 55.022 54.000 0.056 0.000 0.890 234 D CB 0.192 41.065 40.800 0.120 0.000 1.011 234 D HN 0.515 nan 8.370 nan 0.000 0.499 235 A N 1.708 124.566 122.820 0.063 0.000 3.105 235 A HA 0.346 4.666 4.320 -0.000 0.000 0.336 235 A C -1.787 175.822 177.584 0.042 0.000 1.042 235 A CA -0.985 51.088 52.037 0.059 0.000 0.851 235 A CB 0.945 19.998 19.000 0.087 0.000 1.068 235 A HN -0.117 nan 8.150 nan 0.000 0.477 236 P HA -0.097 nan 4.420 nan 0.000 0.217 236 P C 1.042 178.352 177.300 0.016 0.000 1.150 236 P CA 1.426 64.537 63.100 0.019 0.000 0.832 236 P CB 0.106 31.811 31.700 0.008 0.000 0.787 237 G N 1.317 110.124 108.800 0.011 0.000 3.064 237 G HA2 0.424 4.384 3.960 -0.000 0.000 0.286 237 G HA3 0.424 4.384 3.960 -0.000 0.000 0.286 237 G C 0.011 174.917 174.900 0.010 0.000 0.834 237 G CA -0.158 44.944 45.100 0.004 0.000 1.856 237 G HN 0.252 nan 8.290 nan 0.000 0.559 238 V N -0.600 119.322 119.914 0.014 0.000 3.040 238 V HA 0.879 4.999 4.120 -0.000 0.000 0.312 238 V C 1.197 177.293 176.094 0.003 0.000 1.115 238 V CA -0.149 62.160 62.300 0.015 0.000 0.998 238 V CB 1.411 33.258 31.823 0.040 0.000 1.042 238 V HN 0.367 nan 8.190 nan 0.000 0.433 239 G N 1.061 109.850 108.800 -0.018 0.000 2.433 239 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 239 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 239 G C 0.636 175.524 174.900 -0.021 0.000 1.186 239 G CA 1.373 46.444 45.100 -0.048 0.000 0.779 239 G HN 0.920 nan 8.290 nan 0.000 0.543 240 T N 2.394 116.957 114.554 0.015 0.000 3.241 240 T HA 0.471 4.821 4.350 -0.000 0.000 0.387 240 T C -2.790 172.002 174.700 0.154 0.000 1.451 240 T CA -0.905 61.242 62.100 0.078 0.000 1.363 240 T CB 2.269 71.171 68.868 0.058 0.000 1.074 240 T HN -0.024 nan 8.240 nan 0.000 0.598 241 P HA 0.341 nan 4.420 nan 0.000 0.268 241 P C -0.871 176.477 177.300 0.079 0.000 1.205 241 P CA -0.372 62.778 63.100 0.082 0.000 0.771 241 P CB 0.742 32.473 31.700 0.052 0.000 0.858 242 V N 4.293 124.236 119.914 0.049 0.000 2.569 242 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 242 V C 0.497 176.593 176.094 0.003 0.000 1.044 242 V CA -0.893 61.413 62.300 0.009 0.000 0.874 242 V CB 1.512 33.292 31.823 -0.072 0.000 1.002 242 V HN 0.486 nan 8.190 nan 0.000 0.424 243 I N 1.614 122.187 120.570 0.006 0.000 3.060 243 I HA 0.633 4.803 4.170 -0.000 0.000 0.285 243 I C 1.101 177.218 176.117 0.000 0.000 1.190 243 I CA 0.831 62.135 61.300 0.007 0.000 1.363 243 I CB 0.450 38.456 38.000 0.010 0.000 1.396 243 I HN 0.971 nan 8.210 nan 0.000 0.607 244 G N 2.810 111.613 108.800 0.006 0.000 2.171 244 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.238 244 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.238 244 G C 0.193 175.094 174.900 0.001 0.000 1.039 244 G CA -0.036 45.067 45.100 0.005 0.000 0.759 244 G HN 1.374 nan 8.290 nan 0.000 0.501 245 G N -1.208 107.597 108.800 0.007 0.000 2.557 245 G HA2 0.708 4.668 3.960 -0.000 0.000 0.302 245 G HA3 0.708 4.668 3.960 -0.000 0.000 0.302 245 G C 0.456 175.365 174.900 0.015 0.000 1.311 245 G CA -1.132 43.971 45.100 0.005 0.000 1.030 245 G HN 0.677 nan 8.290 nan 0.000 0.509 246 L N 0.668 121.898 121.223 0.011 0.000 2.456 246 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 246 L C 1.485 178.403 176.870 0.079 0.000 1.189 246 L CA -0.449 54.409 54.840 0.030 0.000 0.846 246 L CB 0.593 42.662 42.059 0.018 0.000 1.111 246 L HN 0.692 nan 8.230 nan 0.000 0.475 247 T N -1.474 113.127 114.554 0.077 0.000 2.816 247 T HA 0.058 4.408 4.350 -0.000 0.000 0.282 247 T C 0.788 175.574 174.700 0.143 0.000 0.993 247 T CA -0.323 61.840 62.100 0.106 0.000 0.994 247 T CB 0.625 69.543 68.868 0.084 0.000 1.025 247 T HN 0.526 nan 8.240 nan 0.000 0.529 248 Y N 1.120 121.460 120.300 0.066 0.000 2.242 248 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 248 Y C 2.711 178.667 175.900 0.093 0.000 1.137 248 Y CA 1.239 59.384 58.100 0.076 0.000 1.181 248 Y CB -0.211 38.275 38.460 0.043 0.000 0.989 248 Y HN 0.613 nan 8.280 nan 0.000 0.527 249 R N 0.255 120.780 120.500 0.041 0.000 2.081 249 R HA -0.164 4.175 4.340 -0.000 0.000 0.235 249 R C 2.186 178.470 176.300 -0.027 0.000 1.131 249 R CA 1.943 58.032 56.100 -0.018 0.000 0.960 249 R CB -0.238 30.094 30.300 0.054 0.000 0.856 249 R HN 0.497 nan 8.270 nan 0.000 0.436 250 E N -0.224 119.980 120.200 0.006 0.000 2.072 250 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 250 E C 2.028 178.642 176.600 0.024 0.000 0.985 250 E CA 1.391 57.802 56.400 0.019 0.000 0.801 250 E CB 0.069 29.790 29.700 0.035 0.000 0.750 250 E HN 0.199 nan 8.360 nan 0.000 0.452 251 S N -0.085 115.628 115.700 0.022 0.000 2.383 251 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 251 S C 1.806 176.312 174.600 -0.158 0.000 1.026 251 S CA 0.779 58.980 58.200 0.002 0.000 0.981 251 S CB -0.311 62.901 63.200 0.019 0.000 0.818 251 S HN 0.397 nan 8.310 nan 0.000 0.472 252 H N 0.974 119.813 119.070 -0.385 0.000 2.353 252 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 252 H C 2.253 177.462 175.328 -0.197 0.000 1.090 252 H CA 1.504 57.318 56.048 -0.391 0.000 1.327 252 H CB -0.327 29.083 29.762 -0.587 0.000 1.383 252 H HN 0.307 nan 8.280 nan 0.000 0.508 253 L N 1.283 122.444 121.223 -0.104 0.000 2.017 253 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 253 L C 2.752 179.547 176.870 -0.124 0.000 1.073 253 L CA 2.087 56.873 54.840 -0.090 0.000 0.745 253 L CB -1.118 40.930 42.059 -0.020 0.000 0.894 253 L HN 0.296 nan 8.230 nan 0.000 0.432 254 A N -0.628 122.136 122.820 -0.093 0.000 1.883 254 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 254 A C 2.218 179.718 177.584 -0.140 0.000 1.186 254 A CA 2.328 54.320 52.037 -0.075 0.000 0.624 254 A CB -0.588 18.420 19.000 0.013 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.444 255 M N -0.381 119.094 119.600 -0.208 0.000 2.117 255 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 255 M C 1.920 178.085 176.300 -0.224 0.000 1.065 255 M CA 1.481 56.647 55.300 -0.225 0.000 1.114 255 M CB -1.594 30.864 32.600 -0.237 0.000 1.361 255 M HN 0.540 nan 8.290 nan 0.000 0.408 256 E N -0.155 119.883 120.200 -0.271 0.000 2.077 256 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 256 E C 2.084 178.606 176.600 -0.129 0.000 0.989 256 E CA 1.204 57.476 56.400 -0.213 0.000 0.800 256 E CB -0.163 29.397 29.700 -0.233 0.000 0.746 256 E HN 0.493 nan 8.360 nan 0.000 0.452 257 M N 0.425 119.958 119.600 -0.112 0.000 2.117 257 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 257 M C 2.320 178.580 176.300 -0.066 0.000 1.065 257 M CA 1.280 56.537 55.300 -0.072 0.000 1.114 257 M CB -0.218 32.347 32.600 -0.059 0.000 1.361 257 M HN 0.123 nan 8.290 nan 0.000 0.408 258 L N -0.254 120.918 121.223 -0.085 0.000 2.046 258 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 258 L C 2.884 179.706 176.870 -0.079 0.000 1.077 258 L CA 1.133 55.927 54.840 -0.076 0.000 0.747 258 L CB -0.930 41.069 42.059 -0.100 0.000 0.896 258 L HN 0.306 nan 8.230 nan 0.000 0.432 259 A N -0.364 122.391 122.820 -0.107 0.000 1.865 259 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 259 A C 2.303 179.860 177.584 -0.045 0.000 1.191 259 A CA 1.879 53.859 52.037 -0.094 0.000 0.623 259 A CB -0.604 18.333 19.000 -0.104 0.000 0.826 259 A HN 0.388 nan 8.150 nan 0.000 0.444 260 E N -0.124 120.051 120.200 -0.041 0.000 2.058 260 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 260 E C 2.266 178.860 176.600 -0.010 0.000 0.997 260 E CA 1.348 57.736 56.400 -0.021 0.000 0.801 260 E CB -0.324 29.362 29.700 -0.023 0.000 0.746 260 E HN 0.508 nan 8.360 nan 0.000 0.450 261 A N 0.471 123.283 122.820 -0.014 0.000 2.019 261 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 261 A C 1.008 178.599 177.584 0.010 0.000 1.164 261 A CA 1.354 53.391 52.037 -0.001 0.000 0.644 261 A CB -0.121 18.878 19.000 -0.002 0.000 0.805 261 A HN 0.389 nan 8.150 nan 0.000 0.449 262 Q N -2.118 117.687 119.800 0.008 0.000 2.494 262 Q HA -0.240 4.099 4.340 -0.000 0.000 0.266 262 Q C 0.857 176.885 176.000 0.046 0.000 1.053 262 Q CA 1.331 57.152 55.803 0.031 0.000 1.029 262 Q CB -2.482 26.280 28.738 0.040 0.000 1.423 262 Q HN 1.026 nan 8.270 nan 0.000 0.516 263 I N -4.251 116.338 120.570 0.031 0.000 3.228 263 I HA 0.084 4.254 4.170 -0.000 0.000 0.279 263 I C 0.813 176.956 176.117 0.044 0.000 1.221 263 I CA -0.210 61.112 61.300 0.036 0.000 1.458 263 I CB 0.191 38.205 38.000 0.023 0.000 1.105 263 I HN -0.075 nan 8.210 nan 0.000 0.445 264 I N 3.881 124.482 120.570 0.052 0.000 2.452 264 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 264 I C 1.355 177.605 176.117 0.221 0.000 1.079 264 I CA 0.397 61.749 61.300 0.087 0.000 1.387 264 I CB 0.692 38.727 38.000 0.058 0.000 1.404 264 I HN 0.323 nan 8.210 nan 0.000 0.522 265 T N 0.733 115.344 114.554 0.095 0.000 3.023 265 T HA 0.194 4.543 4.350 -0.000 0.000 0.253 265 T C 0.528 174.970 174.700 -0.430 0.000 1.038 265 T CA -0.003 62.124 62.100 0.044 0.000 0.962 265 T CB 0.154 69.036 68.868 0.024 0.000 1.018 265 T HN 0.639 nan 8.240 nan 0.000 0.521 266 S N -0.283 115.126 115.700 -0.486 0.000 2.567 266 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 266 S C -1.374 173.150 174.600 -0.127 0.000 1.152 266 S CA -0.547 57.233 58.200 -0.699 0.000 0.835 266 S CB 1.494 64.586 63.200 -0.181 0.000 1.115 266 S HN 1.087 nan 8.310 nan 0.000 0.459 267 A N 0.864 123.720 122.820 0.059 0.000 2.610 267 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 267 A C -1.559 176.146 177.584 0.202 0.000 1.086 267 A CA -0.618 51.468 52.037 0.081 0.000 0.677 267 A CB 1.540 20.745 19.000 0.341 0.000 1.278 267 A HN 1.350 nan 8.150 nan 0.000 0.414 268 E N 0.188 120.396 120.200 0.014 0.000 2.335 268 E HA 0.649 4.999 4.350 -0.000 0.000 0.280 268 E C -2.052 174.461 176.600 -0.146 0.000 0.918 268 E CA -0.607 55.852 56.400 0.098 0.000 0.765 268 E CB 1.576 31.333 29.700 0.095 0.000 1.218 268 E HN 0.314 nan 8.360 nan 0.000 0.425 269 F N 2.002 121.900 119.950 -0.088 0.000 2.427 269 F HA 0.426 4.952 4.527 -0.000 0.000 0.348 269 F C 0.137 175.855 175.800 -0.136 0.000 1.125 269 F CA -0.627 57.298 58.000 -0.125 0.000 0.989 269 F CB 1.910 40.868 39.000 -0.070 0.000 1.165 269 F HN 0.495 nan 8.300 nan 0.000 0.442 270 V N -0.691 119.128 119.914 -0.160 0.000 3.164 270 V HA 0.642 4.762 4.120 -0.000 0.000 0.313 270 V C 0.132 176.142 176.094 -0.139 0.000 1.188 270 V CA -1.087 61.109 62.300 -0.173 0.000 1.058 270 V CB 1.853 33.464 31.823 -0.354 0.000 1.110 270 V HN 0.703 nan 8.190 nan 0.000 0.453 271 E N -1.346 118.790 120.200 -0.106 0.000 2.971 271 E HA -0.165 4.185 4.350 -0.000 0.000 0.278 271 E C 0.007 176.587 176.600 -0.033 0.000 1.009 271 E CA 0.874 57.231 56.400 -0.070 0.000 0.862 271 E CB -1.596 28.061 29.700 -0.071 0.000 1.436 271 E HN 0.676 nan 8.360 nan 0.000 0.434 272 V N 1.815 121.719 119.914 -0.016 0.000 2.521 272 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 272 V C 0.657 176.743 176.094 -0.013 0.000 1.034 272 V CA 0.146 62.446 62.300 -0.001 0.000 1.045 272 V CB 1.128 32.959 31.823 0.014 0.000 0.974 272 V HN 0.217 nan 8.190 nan 0.000 0.480 273 N N 6.678 125.370 118.700 -0.013 0.000 2.573 273 N HA 0.418 5.158 4.740 -0.000 0.000 0.262 273 N C -2.061 173.435 175.510 -0.023 0.000 1.029 273 N CA -2.139 50.899 53.050 -0.021 0.000 0.882 273 N CB 2.323 40.797 38.487 -0.021 0.000 1.204 273 N HN 0.131 nan 8.380 nan 0.000 0.519 274 P HA -0.032 nan 4.420 nan 0.000 0.219 274 P C 1.175 178.449 177.300 -0.042 0.000 1.146 274 P CA 0.941 64.012 63.100 -0.048 0.000 0.808 274 P CB 0.327 31.989 31.700 -0.063 0.000 0.779 275 I N -1.669 118.882 120.570 -0.032 0.000 2.493 275 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 275 I C 1.754 177.859 176.117 -0.020 0.000 1.160 275 I CA 1.321 62.605 61.300 -0.026 0.000 1.445 275 I CB -0.277 37.710 38.000 -0.020 0.000 1.086 275 I HN -0.044 nan 8.210 nan 0.000 0.433 276 L N -0.535 120.678 121.223 -0.017 0.000 2.693 276 L HA 0.168 4.508 4.340 -0.000 0.000 0.235 276 L C 0.353 177.217 176.870 -0.011 0.000 1.127 276 L CA -0.217 54.617 54.840 -0.010 0.000 0.914 276 L CB -0.028 42.029 42.059 -0.002 0.000 1.193 276 L HN 0.091 nan 8.230 nan 0.000 0.502 277 D N 0.855 121.243 120.400 -0.019 0.000 2.354 277 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 277 D C -0.397 175.887 176.300 -0.026 0.000 1.138 277 D CA 0.068 54.055 54.000 -0.022 0.000 0.958 277 D CB 1.143 41.925 40.800 -0.030 0.000 1.144 277 D HN -0.079 nan 8.370 nan 0.000 0.458 278 E N 1.043 121.228 120.200 -0.024 0.000 2.149 278 E HA 0.330 4.680 4.350 -0.000 0.000 0.255 278 E C -0.534 176.048 176.600 -0.030 0.000 0.888 278 E CA -0.393 55.992 56.400 -0.025 0.000 0.742 278 E CB 0.706 30.395 29.700 -0.019 0.000 1.164 278 E HN 0.345 nan 8.360 nan 0.000 0.422 279 R N 2.990 123.467 120.500 -0.037 0.000 3.336 279 R HA -0.281 4.058 4.340 -0.000 0.000 0.260 279 R C -0.096 176.182 176.300 -0.037 0.000 1.032 279 R CA 0.506 56.584 56.100 -0.037 0.000 0.693 279 R CB -1.679 28.611 30.300 -0.018 0.000 1.134 279 R HN 0.730 nan 8.270 nan 0.000 0.433 280 N N -0.500 118.163 118.700 -0.061 0.000 2.708 280 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 280 N C 1.037 176.537 175.510 -0.016 0.000 1.123 280 N CA 1.821 54.840 53.050 -0.052 0.000 0.739 280 N CB -0.332 38.122 38.487 -0.055 0.000 1.113 280 N HN 0.667 nan 8.380 nan 0.000 0.561 281 K N -0.835 119.552 120.400 -0.022 0.000 2.020 281 K HA -0.142 4.177 4.320 -0.000 0.000 0.212 281 K C 1.373 177.963 176.600 -0.017 0.000 1.050 281 K CA 2.057 58.328 56.287 -0.026 0.000 0.929 281 K CB -0.307 32.174 32.500 -0.032 0.000 0.714 281 K HN 0.381 nan 8.250 nan 0.000 0.443 282 T N 0.718 115.269 114.554 -0.003 0.000 2.788 282 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 282 T C 1.897 176.614 174.700 0.030 0.000 1.044 282 T CA 1.299 63.411 62.100 0.020 0.000 1.139 282 T CB -0.315 68.566 68.868 0.023 0.000 0.867 282 T HN 0.436 nan 8.240 nan 0.000 0.454 283 A N 1.328 124.158 122.820 0.017 0.000 1.930 283 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 283 A C 2.610 180.208 177.584 0.024 0.000 1.175 283 A CA 1.760 53.811 52.037 0.023 0.000 0.627 283 A CB -0.776 18.236 19.000 0.020 0.000 0.815 283 A HN 0.432 nan 8.150 nan 0.000 0.443 284 S N -0.534 115.177 115.700 0.017 0.000 2.383 284 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 284 S C 1.854 176.458 174.600 0.007 0.000 1.026 284 S CA 1.269 59.472 58.200 0.006 0.000 0.981 284 S CB -0.322 62.871 63.200 -0.010 0.000 0.818 284 S HN 0.337 nan 8.310 nan 0.000 0.472 285 V N 1.962 121.886 119.914 0.016 0.000 2.343 285 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 285 V C 2.620 178.808 176.094 0.157 0.000 1.051 285 V CA 1.644 63.995 62.300 0.086 0.000 1.036 285 V CB -1.142 30.739 31.823 0.098 0.000 0.654 285 V HN 0.530 nan 8.190 nan 0.000 0.451 286 A N -0.154 122.725 122.820 0.099 0.000 1.883 286 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 286 A C 2.382 179.909 177.584 -0.096 0.000 1.186 286 A CA 2.211 54.292 52.037 0.073 0.000 0.624 286 A CB -0.734 18.308 19.000 0.071 0.000 0.822 286 A HN 0.342 nan 8.150 nan 0.000 0.444 287 V N -0.183 119.688 119.914 -0.071 0.000 2.343 287 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 287 V C 3.031 179.092 176.094 -0.054 0.000 1.051 287 V CA 1.899 64.136 62.300 -0.105 0.000 1.036 287 V CB -1.242 30.545 31.823 -0.060 0.000 0.654 287 V HN 0.626 nan 8.190 nan 0.000 0.451 288 A N -0.211 122.634 122.820 0.042 0.000 1.902 288 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 288 A C 2.217 179.884 177.584 0.138 0.000 1.181 288 A CA 1.648 53.764 52.037 0.132 0.000 0.623 288 A CB -0.487 18.664 19.000 0.251 0.000 0.818 288 A HN 0.498 nan 8.150 nan 0.000 0.443 289 L N -1.299 119.995 121.223 0.118 0.000 2.046 289 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 289 L C 2.883 179.706 176.870 -0.078 0.000 1.077 289 L CA 1.557 56.429 54.840 0.055 0.000 0.747 289 L CB -0.526 41.632 42.059 0.165 0.000 0.896 289 L HN 0.424 nan 8.230 nan 0.000 0.432 290 M N -0.496 118.934 119.600 -0.283 0.000 2.117 290 M HA -0.143 4.336 4.480 -0.000 0.000 0.262 290 M C 2.345 178.639 176.300 -0.011 0.000 1.065 290 M CA 1.894 57.006 55.300 -0.313 0.000 1.114 290 M CB -0.897 31.420 32.600 -0.471 0.000 1.361 290 M HN 0.371 nan 8.290 nan 0.000 0.408 291 G N -0.442 108.347 108.800 -0.018 0.000 2.476 291 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 291 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 291 G C 1.591 176.510 174.900 0.032 0.000 1.164 291 G CA 1.387 46.508 45.100 0.035 0.000 0.768 291 G HN 0.444 nan 8.290 nan 0.000 0.560 292 S N 0.154 115.838 115.700 -0.027 0.000 2.368 292 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 292 S C 2.151 176.656 174.600 -0.157 0.000 1.029 292 S CA 0.973 59.101 58.200 -0.120 0.000 0.988 292 S CB -0.263 62.750 63.200 -0.312 0.000 0.838 292 S HN 0.251 nan 8.310 nan 0.000 0.462 293 L N 0.874 121.974 121.223 -0.205 0.000 2.079 293 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 293 L C 1.060 177.623 176.870 -0.512 0.000 1.081 293 L CA 1.777 56.394 54.840 -0.372 0.000 0.752 293 L CB -0.629 41.157 42.059 -0.456 0.000 0.896 293 L HN 0.235 nan 8.230 nan 0.000 0.433 294 F N -0.083 119.777 119.950 -0.149 0.000 2.663 294 F HA 0.400 4.927 4.527 -0.000 0.000 0.299 294 F C 1.736 177.576 175.800 0.067 0.000 1.143 294 F CA 0.460 58.383 58.000 -0.128 0.000 1.387 294 F CB -0.170 38.601 39.000 -0.381 0.000 1.019 294 F HN 0.213 nan 8.300 nan 0.000 0.523 295 G N -0.239 108.624 108.800 0.106 0.000 2.201 295 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.212 295 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.212 295 G C 0.189 175.130 174.900 0.068 0.000 0.994 295 G CA -0.443 44.717 45.100 0.100 0.000 0.644 295 G HN 0.335 nan 8.290 nan 0.000 0.508 296 E N 1.342 121.581 120.200 0.065 0.000 2.415 296 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 296 E C 0.191 176.816 176.600 0.042 0.000 1.016 296 E CA 0.436 56.869 56.400 0.055 0.000 0.924 296 E CB 0.224 29.962 29.700 0.064 0.000 0.961 296 E HN 0.364 nan 8.360 nan 0.000 0.459 297 K N 4.023 124.451 120.400 0.047 0.000 2.259 297 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 297 K C 0.597 177.235 176.600 0.063 0.000 0.936 297 K CA -0.601 55.714 56.287 0.047 0.000 0.810 297 K CB 1.264 33.782 32.500 0.031 0.000 1.143 297 K HN 0.496 nan 8.250 nan 0.000 0.427 298 L N 2.019 123.291 121.223 0.081 0.000 2.622 298 L HA 0.048 4.388 4.340 -0.000 0.000 0.233 298 L C 0.422 177.319 176.870 0.045 0.000 1.156 298 L CA 0.472 55.355 54.840 0.073 0.000 0.866 298 L CB -0.262 41.851 42.059 0.089 0.000 0.980 298 L HN 0.670 nan 8.230 nan 0.000 0.448 299 M N 0.000 119.623 119.600 0.038 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.317 55.300 0.028 0.000 0.988 299 M CB 0.000 32.615 32.600 0.025 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411