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 1fbc_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.311 176.300 0.019 0.000 2.045 7 D CA 0.000 54.010 54.000 0.016 0.000 0.868 7 D CB 0.000 40.812 40.800 0.020 0.000 0.688 8 T N -0.208 114.356 114.554 0.017 0.000 2.977 8 T HA -0.162 nan 4.350 nan 0.000 0.271 8 T C 0.563 175.277 174.700 0.023 0.000 1.105 8 T CA 0.704 62.815 62.100 0.018 0.000 1.116 8 T CB -0.212 68.664 68.868 0.014 0.000 0.878 8 T HN 0.083 8.332 8.240 0.015 0.000 0.509 9 N N 0.714 119.430 118.700 0.028 0.000 2.675 9 N HA 0.136 nan 4.740 nan 0.000 0.254 9 N C -2.121 173.416 175.510 0.045 0.000 1.224 9 N CA -0.289 52.781 53.050 0.035 0.000 0.777 9 N CB 1.061 39.567 38.487 0.032 0.000 1.256 9 N HN -0.176 8.182 8.380 0.027 0.038 0.531 10 I N -0.410 120.190 120.570 0.050 0.000 2.342 10 I HA 0.049 nan 4.170 nan 0.000 0.291 10 I C -0.329 175.842 176.117 0.090 0.000 1.010 10 I CA -0.615 60.723 61.300 0.064 0.000 1.308 10 I CB 0.723 38.757 38.000 0.056 0.000 1.400 10 I HN -0.223 8.014 8.210 0.046 0.000 0.488 11 V N 7.735 127.720 119.914 0.118 0.000 2.372 11 V HA 0.097 nan 4.120 nan 0.000 0.261 11 V C -0.021 176.212 176.094 0.233 0.000 1.055 11 V CA -0.379 62.025 62.300 0.175 0.000 0.930 11 V CB -1.172 30.773 31.823 0.203 0.000 1.031 11 V HN 0.537 8.790 8.190 0.105 0.000 0.479 12 T N 4.339 119.009 114.554 0.192 0.000 2.847 12 T HA 0.508 nan 4.350 nan 0.000 0.279 12 T C 0.565 175.349 174.700 0.139 0.000 0.984 12 T CA -1.266 60.938 62.100 0.175 0.000 0.988 12 T CB 1.843 70.772 68.868 0.101 0.000 1.040 12 T HN -0.240 8.092 8.240 0.152 0.000 0.528 13 L N 1.008 122.172 121.223 -0.099 0.000 2.083 13 L HA -0.322 nan 4.340 nan 0.000 0.209 13 L C 1.040 177.818 176.870 -0.153 0.000 1.083 13 L CA 4.119 58.650 54.840 -0.514 0.000 0.752 13 L CB -0.006 41.584 42.059 -0.782 0.000 0.899 13 L HN 0.264 8.479 8.230 -0.025 0.000 0.433 14 T N -0.476 114.040 114.554 -0.064 0.000 2.674 14 T HA -0.449 nan 4.350 nan 0.000 0.265 14 T C 1.833 176.543 174.700 0.016 0.000 1.039 14 T CA 4.574 66.658 62.100 -0.027 0.000 1.150 14 T CB -0.896 67.966 68.868 -0.010 0.000 0.864 14 T HN 0.082 8.289 8.240 -0.048 0.005 0.427 15 R N 1.978 122.512 120.500 0.057 0.000 2.091 15 R HA -0.372 nan 4.340 nan 0.000 0.238 15 R C 1.742 178.091 176.300 0.081 0.000 1.136 15 R CA 3.199 59.340 56.100 0.068 0.000 0.959 15 R CB -0.178 30.180 30.300 0.098 0.000 0.856 15 R HN -0.780 7.527 8.270 0.063 0.000 0.437 16 F N -0.172 119.813 119.950 0.057 0.000 2.051 16 F HA -0.382 nan 4.527 nan 0.000 0.296 16 F C 1.906 177.736 175.800 0.049 0.000 1.122 16 F CA 3.907 61.969 58.000 0.103 0.000 1.201 16 F CB 0.137 39.290 39.000 0.255 0.000 0.978 16 F HN -0.116 8.372 8.300 0.313 0.000 0.472 17 V N -0.472 119.443 119.914 0.003 0.000 2.392 17 V HA -0.573 nan 4.120 nan 0.000 0.249 17 V C 1.652 177.680 176.094 -0.110 0.000 1.059 17 V CA 4.646 66.910 62.300 -0.060 0.000 1.051 17 V CB -0.800 31.023 31.823 0.001 0.000 0.658 17 V HN 0.048 8.331 8.190 0.155 0.000 0.455 18 M N -0.005 119.548 119.600 -0.078 0.000 2.067 18 M HA -0.535 nan 4.480 nan 0.000 0.260 18 M C 1.675 177.924 176.300 -0.085 0.000 1.069 18 M CA 4.590 59.855 55.300 -0.059 0.000 1.117 18 M CB 0.001 32.582 32.600 -0.031 0.000 1.334 18 M HN 0.369 8.605 8.290 -0.052 0.023 0.407 19 E N -2.315 117.813 120.200 -0.120 0.000 2.209 19 E HA -0.381 nan 4.350 nan 0.000 0.196 19 E C 2.608 179.111 176.600 -0.161 0.000 0.993 19 E CA 3.144 59.467 56.400 -0.129 0.000 0.819 19 E CB -0.446 29.170 29.700 -0.141 0.000 0.745 19 E HN -0.400 7.886 8.360 -0.123 0.000 0.477 20 Q N -1.956 117.704 119.800 -0.233 0.000 2.123 20 Q HA -0.103 nan 4.340 nan 0.000 0.196 20 Q C 3.013 178.961 176.000 -0.086 0.000 0.958 20 Q CA 1.982 57.673 55.803 -0.186 0.000 0.841 20 Q CB -0.330 28.252 28.738 -0.260 0.000 0.915 20 Q HN -0.802 7.165 8.270 -0.291 0.128 0.455 21 G N 0.031 108.793 108.800 -0.063 0.000 2.432 21 G HA2 -0.353 nan 3.960 nan 0.000 0.219 21 G HA3 -0.353 nan 3.960 nan 0.000 0.219 21 G C 0.712 175.604 174.900 -0.013 0.000 1.135 21 G CA 1.531 46.621 45.100 -0.017 0.000 0.767 21 G HN 0.407 8.648 8.290 -0.082 0.000 0.550 22 R N 0.661 121.144 120.500 -0.029 0.000 2.152 22 R HA -0.251 nan 4.340 nan 0.000 0.232 22 R C 2.605 178.894 176.300 -0.017 0.000 1.117 22 R CA 2.812 58.900 56.100 -0.021 0.000 0.981 22 R CB -0.027 30.256 30.300 -0.028 0.000 0.870 22 R HN -0.235 7.985 8.270 -0.046 0.022 0.451 23 K N -2.431 117.954 120.400 -0.024 0.000 2.486 23 K HA -0.149 nan 4.320 nan 0.000 0.194 23 K C 0.250 176.848 176.600 -0.003 0.000 1.033 23 K CA 1.420 57.697 56.287 -0.016 0.000 1.004 23 K CB -0.041 32.444 32.500 -0.024 0.000 0.798 23 K HN -0.464 7.627 8.250 -0.038 0.136 0.495 24 A N -3.227 119.595 122.820 0.004 0.000 2.267 24 A HA 0.129 nan 4.320 nan 0.000 0.213 24 A C -0.072 177.522 177.584 0.016 0.000 1.192 24 A CA -0.465 51.582 52.037 0.017 0.000 0.851 24 A CB 0.658 19.677 19.000 0.032 0.000 0.881 24 A HN -0.499 7.469 8.150 0.000 0.182 0.494 25 R N -2.325 118.180 120.500 0.010 0.000 3.267 25 R HA -0.306 nan 4.340 nan 0.000 0.254 25 R C -0.044 176.263 176.300 0.012 0.000 0.993 25 R CA 0.115 56.219 56.100 0.008 0.000 0.670 25 R CB -3.368 26.936 30.300 0.006 0.000 1.125 25 R HN -0.510 7.585 8.270 0.005 0.178 0.434 26 G N -0.110 108.701 108.800 0.018 0.000 2.543 26 G HA2 0.048 nan 3.960 nan 0.000 0.267 26 G HA3 0.048 nan 3.960 nan 0.000 0.267 26 G C -0.252 174.661 174.900 0.021 0.000 1.406 26 G CA -0.127 44.989 45.100 0.027 0.000 1.048 26 G HN -0.630 7.669 8.290 0.016 0.000 0.548 27 T N -4.634 109.938 114.554 0.029 0.000 3.044 27 T HA 0.187 nan 4.350 nan 0.000 0.260 27 T C 1.327 176.047 174.700 0.034 0.000 1.019 27 T CA -0.351 61.762 62.100 0.021 0.000 0.921 27 T CB -0.113 68.761 68.868 0.010 0.000 1.053 27 T HN 0.278 8.544 8.240 0.043 0.000 0.533 28 G N 1.967 110.796 108.800 0.049 0.000 2.176 28 G HA2 -0.366 nan 3.960 nan 0.000 0.253 28 G HA3 -0.366 nan 3.960 nan 0.000 0.253 28 G C 0.659 175.607 174.900 0.079 0.000 0.979 28 G CA 0.274 45.403 45.100 0.050 0.000 0.641 28 G HN 0.091 8.415 8.290 0.056 0.000 0.530 29 E N 0.491 120.766 120.200 0.124 0.000 2.106 29 E HA -0.416 nan 4.350 nan 0.000 0.192 29 E C 1.184 177.902 176.600 0.197 0.000 0.984 29 E CA 2.381 58.887 56.400 0.177 0.000 0.806 29 E CB -0.180 29.645 29.700 0.209 0.000 0.750 29 E HN -0.267 8.115 8.360 0.117 0.049 0.458 30 M N -1.010 118.709 119.600 0.198 0.000 2.080 30 M HA -0.312 nan 4.480 nan 0.000 0.260 30 M C 1.195 177.474 176.300 -0.034 0.000 1.068 30 M CA 3.844 59.145 55.300 0.002 0.000 1.109 30 M CB -0.673 31.913 32.600 -0.025 0.000 1.342 30 M HN 0.114 8.558 8.290 0.257 0.000 0.405 31 T N 0.296 114.849 114.554 -0.001 0.000 2.915 31 T HA -0.295 nan 4.350 nan 0.000 0.269 31 T C 2.703 177.388 174.700 -0.024 0.000 1.071 31 T CA 3.842 65.929 62.100 -0.022 0.000 1.132 31 T CB -1.133 67.730 68.868 -0.008 0.000 0.878 31 T HN 0.007 8.266 8.240 0.031 0.000 0.479 32 Q N 1.804 121.608 119.800 0.007 0.000 2.083 32 Q HA -0.241 nan 4.340 nan 0.000 0.198 32 Q C 2.015 177.994 176.000 -0.034 0.000 0.969 32 Q CA 3.038 58.847 55.803 0.010 0.000 0.838 32 Q CB -0.209 28.568 28.738 0.066 0.000 0.900 32 Q HN -0.160 7.999 8.270 0.035 0.131 0.436 33 L N 0.845 122.043 121.223 -0.042 0.000 1.955 33 L HA -0.386 nan 4.340 nan 0.000 0.213 33 L C 1.702 178.465 176.870 -0.178 0.000 1.072 33 L CA 3.607 58.386 54.840 -0.100 0.000 0.755 33 L CB 0.073 42.069 42.059 -0.105 0.000 0.888 33 L HN 0.169 8.325 8.230 -0.005 0.071 0.432 34 L N -3.680 117.428 121.223 -0.191 0.000 2.191 34 L HA -0.513 nan 4.340 nan 0.000 0.212 34 L C 2.095 178.825 176.870 -0.234 0.000 1.103 34 L CA 3.134 57.820 54.840 -0.257 0.000 0.769 34 L CB -0.739 41.191 42.059 -0.214 0.000 0.908 34 L HN 0.263 8.401 8.230 -0.154 0.000 0.438 35 N N -0.837 117.769 118.700 -0.157 0.000 2.188 35 N HA -0.272 nan 4.740 nan 0.000 0.184 35 N C 2.260 177.696 175.510 -0.123 0.000 1.018 35 N CA 3.517 56.494 53.050 -0.122 0.000 0.858 35 N CB -0.053 38.392 38.487 -0.072 0.000 0.989 35 N HN -0.583 7.631 8.380 -0.125 0.091 0.426 36 S N 0.994 116.613 115.700 -0.135 0.000 2.371 36 S HA -0.224 nan 4.470 nan 0.000 0.224 36 S C 1.648 176.136 174.600 -0.186 0.000 1.029 36 S CA 3.758 61.875 58.200 -0.139 0.000 0.978 36 S CB 0.035 63.151 63.200 -0.140 0.000 0.833 36 S HN -0.236 7.919 8.310 -0.129 0.077 0.466 37 L N 2.177 123.243 121.223 -0.261 0.000 2.046 37 L HA -0.278 nan 4.340 nan 0.000 0.208 37 L C 1.180 177.879 176.870 -0.285 0.000 1.077 37 L CA 3.313 57.944 54.840 -0.348 0.000 0.747 37 L CB -0.161 41.579 42.059 -0.531 0.000 0.896 37 L HN 0.004 8.001 8.230 -0.264 0.075 0.432 38 C N -2.542 116.593 119.300 -0.275 0.000 2.403 38 C HA -0.446 nan 4.460 nan 0.000 0.279 38 C C 1.988 176.968 174.990 -0.018 0.000 1.269 38 C CA 4.653 63.561 59.018 -0.183 0.000 1.774 38 C CB -2.274 25.357 27.740 -0.181 0.000 1.993 38 C HN 0.334 8.381 8.230 -0.305 0.000 0.496 39 T N 1.062 115.588 114.554 -0.047 0.000 2.867 39 T HA -0.215 nan 4.350 nan 0.000 0.268 39 T C 1.419 176.105 174.700 -0.023 0.000 1.057 39 T CA 4.799 66.888 62.100 -0.018 0.000 1.136 39 T CB -0.457 68.385 68.868 -0.043 0.000 0.874 39 T HN -0.175 7.893 8.240 -0.090 0.118 0.466 40 A N 1.491 124.273 122.820 -0.064 0.000 1.872 40 A HA -0.122 nan 4.320 nan 0.000 0.214 40 A C 1.686 179.271 177.584 0.002 0.000 1.187 40 A CA 3.186 55.185 52.037 -0.063 0.000 0.614 40 A CB -0.850 18.073 19.000 -0.129 0.000 0.826 40 A HN -0.356 7.611 8.150 -0.104 0.121 0.442 41 V N -0.507 119.434 119.914 0.043 0.000 2.295 41 V HA -0.554 nan 4.120 nan 0.000 0.246 41 V C 2.149 178.389 176.094 0.244 0.000 1.049 41 V CA 4.800 67.221 62.300 0.202 0.000 1.024 41 V CB -1.055 30.877 31.823 0.182 0.000 0.648 41 V HN 0.087 8.185 8.190 -0.020 0.080 0.447 42 K N -1.166 119.360 120.400 0.209 0.000 2.026 42 K HA -0.403 nan 4.320 nan 0.000 0.208 42 K C 1.980 178.601 176.600 0.035 0.000 1.048 42 K CA 3.785 60.147 56.287 0.124 0.000 0.929 42 K CB -0.336 32.214 32.500 0.084 0.000 0.713 42 K HN -0.030 8.334 8.250 0.189 0.000 0.439 43 A N -0.946 121.879 122.820 0.009 0.000 1.972 43 A HA -0.202 nan 4.320 nan 0.000 0.219 43 A C 2.468 180.010 177.584 -0.070 0.000 1.169 43 A CA 2.922 54.941 52.037 -0.030 0.000 0.635 43 A CB -0.792 18.189 19.000 -0.032 0.000 0.810 43 A HN -0.454 7.708 8.150 0.020 0.000 0.446 44 I N -2.529 117.985 120.570 -0.094 0.000 2.406 44 I HA -0.467 nan 4.170 nan 0.000 0.249 44 I C 1.685 177.568 176.117 -0.389 0.000 1.122 44 I CA 3.542 64.708 61.300 -0.225 0.000 1.431 44 I CB -0.303 37.553 38.000 -0.239 0.000 1.087 44 I HN 0.094 8.166 8.210 -0.038 0.116 0.424 45 S N 0.294 115.806 115.700 -0.312 0.000 2.348 45 S HA -0.359 nan 4.470 nan 0.000 0.221 45 S C 2.027 176.543 174.600 -0.140 0.000 1.033 45 S CA 4.327 62.388 58.200 -0.232 0.000 1.010 45 S CB -0.247 62.994 63.200 0.069 0.000 0.891 45 S HN 0.147 8.386 8.310 -0.120 0.000 0.442 46 T N 3.800 118.301 114.554 -0.089 0.000 2.699 46 T HA -0.401 nan 4.350 nan 0.000 0.268 46 T C 1.724 176.375 174.700 -0.083 0.000 1.036 46 T CA 4.586 66.645 62.100 -0.068 0.000 1.147 46 T CB -0.521 68.317 68.868 -0.051 0.000 0.862 46 T HN -0.257 7.942 8.240 -0.067 0.000 0.446 47 A N 0.213 122.967 122.820 -0.111 0.000 1.898 47 A HA -0.148 nan 4.320 nan 0.000 0.216 47 A C 2.372 179.893 177.584 -0.105 0.000 1.181 47 A CA 2.920 54.897 52.037 -0.100 0.000 0.620 47 A CB -0.739 18.195 19.000 -0.110 0.000 0.819 47 A HN -0.342 7.623 8.150 -0.131 0.106 0.442 48 V N -0.806 119.014 119.914 -0.157 0.000 2.548 48 V HA -0.329 nan 4.120 nan 0.000 0.249 48 V C 2.795 178.848 176.094 -0.068 0.000 1.055 48 V CA 3.569 65.795 62.300 -0.123 0.000 1.065 48 V CB -0.948 30.761 31.823 -0.189 0.000 0.681 48 V HN 0.228 8.198 8.190 -0.225 0.085 0.462 49 R N -0.463 120.000 120.500 -0.063 0.000 2.357 49 R HA -0.185 nan 4.340 nan 0.000 0.202 49 R C 0.785 177.068 176.300 -0.029 0.000 1.047 49 R CA 2.155 58.236 56.100 -0.033 0.000 1.034 49 R CB -0.223 30.060 30.300 -0.028 0.000 0.875 49 R HN 0.357 8.557 8.270 -0.085 0.019 0.473 50 K N -5.077 115.302 120.400 -0.035 0.000 2.609 50 K HA 0.152 nan 4.320 nan 0.000 0.195 50 K C -1.198 175.386 176.600 -0.026 0.000 1.144 50 K CA -0.834 55.437 56.287 -0.027 0.000 1.084 50 K CB 0.642 33.127 32.500 -0.026 0.000 0.877 50 K HN -0.498 7.556 8.250 -0.046 0.167 0.540 51 A N 1.180 123.982 122.820 -0.030 0.000 2.797 51 A HA 0.002 nan 4.320 nan 0.000 0.296 51 A C -0.237 177.337 177.584 -0.016 0.000 1.580 51 A CA 0.844 52.866 52.037 -0.026 0.000 1.277 51 A CB -1.931 17.050 19.000 -0.030 0.000 1.101 51 A HN -0.291 7.722 8.150 -0.036 0.115 0.562 52 G N 2.947 111.739 108.800 -0.014 0.000 3.847 52 G HA2 -0.115 nan 3.960 nan 0.000 0.189 52 G HA3 -0.115 nan 3.960 nan 0.000 0.189 52 G C -0.725 174.169 174.900 -0.009 0.000 0.907 52 G CA 0.458 45.553 45.100 -0.009 0.000 0.893 52 G HN 0.075 8.339 8.290 -0.015 0.017 0.379 53 I N 3.999 124.562 120.570 -0.011 0.000 2.363 53 I HA -0.081 nan 4.170 nan 0.000 0.292 53 I C -0.782 175.329 176.117 -0.010 0.000 1.075 53 I CA 1.041 62.335 61.300 -0.010 0.000 1.333 53 I CB -0.636 37.357 38.000 -0.011 0.000 1.415 53 I HN -0.298 7.904 8.210 -0.013 0.000 0.502 54 A N 5.788 128.603 122.820 -0.008 0.000 2.518 54 A HA 0.307 nan 4.320 nan 0.000 0.295 54 A C -1.348 176.233 177.584 -0.006 0.000 1.052 54 A CA 0.200 52.233 52.037 -0.007 0.000 0.824 54 A CB 0.682 19.677 19.000 -0.008 0.000 1.325 54 A HN 0.575 8.721 8.150 -0.007 0.000 0.394 73 L N 2.619 123.839 121.223 -0.005 0.000 2.021 73 L HA -0.249 nan 4.340 nan 0.000 0.215 73 L C 0.440 177.306 176.870 -0.006 0.000 1.074 73 L CA 2.463 57.296 54.840 -0.011 0.000 0.760 73 L CB -1.070 40.979 42.059 -0.016 0.000 0.889 73 L HN 0.012 8.239 8.230 -0.005 0.000 0.433 74 D N -4.435 115.968 120.400 0.005 0.000 2.309 74 D HA -0.222 nan 4.640 nan 0.000 0.212 74 D C 2.451 178.761 176.300 0.018 0.000 0.968 74 D CA 2.554 56.564 54.000 0.016 0.000 0.882 74 D CB -1.402 39.411 40.800 0.021 0.000 0.918 74 D HN 0.342 8.716 8.370 0.005 0.000 0.503 75 V N 1.174 121.093 119.914 0.009 0.000 2.323 75 V HA -0.294 nan 4.120 nan 0.000 0.244 75 V C 1.565 177.665 176.094 0.011 0.000 1.041 75 V CA 3.874 66.180 62.300 0.010 0.000 1.025 75 V CB -0.671 31.154 31.823 0.004 0.000 0.656 75 V HN -0.005 8.016 8.190 0.005 0.172 0.451 76 L N -0.879 120.345 121.223 0.002 0.000 1.989 76 L HA -0.554 nan 4.340 nan 0.000 0.211 76 L C 1.543 178.411 176.870 -0.003 0.000 1.071 76 L CA 3.924 58.761 54.840 -0.005 0.000 0.749 76 L CB -0.144 41.906 42.059 -0.015 0.000 0.890 76 L HN -0.669 7.560 8.230 -0.001 0.000 0.431 77 S N -1.455 114.245 115.700 0.000 0.000 2.365 77 S HA -0.499 nan 4.470 nan 0.000 0.225 77 S C 2.038 176.658 174.600 0.034 0.000 1.039 77 S CA 4.116 62.320 58.200 0.007 0.000 1.033 77 S CB -0.847 62.366 63.200 0.022 0.000 0.887 77 S HN 0.138 8.446 8.310 -0.003 0.000 0.447 78 N N 0.817 119.556 118.700 0.066 0.000 2.058 78 N HA -0.253 nan 4.740 nan 0.000 0.191 78 N C 1.641 177.205 175.510 0.089 0.000 1.037 78 N CA 2.933 56.057 53.050 0.124 0.000 0.848 78 N CB 0.012 38.561 38.487 0.103 0.000 1.021 78 N HN -0.661 7.750 8.380 0.052 0.000 0.422 79 D N 0.178 120.604 120.400 0.044 0.000 2.221 79 D HA -0.288 nan 4.640 nan 0.000 0.204 79 D C 2.601 178.900 176.300 -0.003 0.000 0.982 79 D CA 3.080 57.094 54.000 0.023 0.000 0.857 79 D CB -0.484 40.322 40.800 0.009 0.000 0.934 79 D HN -0.066 8.324 8.370 0.035 0.000 0.475 80 L N 0.145 121.359 121.223 -0.016 0.000 2.005 80 L HA -0.227 nan 4.340 nan 0.000 0.207 80 L C 1.612 178.430 176.870 -0.087 0.000 1.072 80 L CA 3.151 57.963 54.840 -0.046 0.000 0.744 80 L CB -0.393 41.640 42.059 -0.044 0.000 0.895 80 L HN -0.227 7.975 8.230 -0.004 0.026 0.433 81 V N 0.061 119.904 119.914 -0.119 0.000 2.343 81 V HA -0.476 nan 4.120 nan 0.000 0.247 81 V C 2.305 178.250 176.094 -0.249 0.000 1.051 81 V CA 4.875 67.008 62.300 -0.278 0.000 1.036 81 V CB -0.656 30.862 31.823 -0.508 0.000 0.654 81 V HN -0.548 7.599 8.190 -0.071 0.000 0.451 82 I N -0.883 119.642 120.570 -0.074 0.000 2.226 82 I HA -0.646 nan 4.170 nan 0.000 0.245 82 I C 1.499 177.585 176.117 -0.053 0.000 1.100 82 I CA 4.606 65.907 61.300 0.001 0.000 1.374 82 I CB -0.444 37.612 38.000 0.094 0.000 1.057 82 I HN 0.199 8.407 8.210 -0.004 0.000 0.413 83 N N 0.326 118.989 118.700 -0.061 0.000 2.106 83 N HA -0.241 nan 4.740 nan 0.000 0.188 83 N C 2.407 177.852 175.510 -0.108 0.000 1.029 83 N CA 3.974 56.980 53.050 -0.074 0.000 0.848 83 N CB 0.430 38.883 38.487 -0.058 0.000 1.007 83 N HN -0.564 7.785 8.380 -0.051 0.000 0.423 84 V N -2.985 116.855 119.914 -0.123 0.000 2.427 84 V HA -0.243 nan 4.120 nan 0.000 0.248 84 V C 1.312 177.308 176.094 -0.163 0.000 1.051 84 V CA 3.414 65.630 62.300 -0.141 0.000 1.048 84 V CB -1.029 30.706 31.823 -0.148 0.000 0.666 84 V HN 0.027 8.144 8.190 -0.120 0.000 0.456 85 L N -1.928 119.191 121.223 -0.172 0.000 2.072 85 L HA -0.278 nan 4.340 nan 0.000 0.205 85 L C 2.902 179.693 176.870 -0.131 0.000 1.079 85 L CA 2.656 57.403 54.840 -0.156 0.000 0.752 85 L CB -0.405 41.560 42.059 -0.157 0.000 0.906 85 L HN -0.303 7.813 8.230 -0.180 0.005 0.436 86 K N 0.409 120.735 120.400 -0.124 0.000 2.026 86 K HA -0.359 nan 4.320 nan 0.000 0.208 86 K C 2.349 178.775 176.600 -0.291 0.000 1.048 86 K CA 3.724 59.924 56.287 -0.145 0.000 0.929 86 K CB -0.164 32.272 32.500 -0.106 0.000 0.713 86 K HN 0.420 8.606 8.250 -0.107 0.000 0.439 87 S N -0.935 114.575 115.700 -0.316 0.000 2.595 87 S HA -0.139 nan 4.470 nan 0.000 0.235 87 S C 0.713 174.951 174.600 -0.603 0.000 0.974 87 S CA 2.509 60.408 58.200 -0.502 0.000 0.942 87 S CB -0.837 62.194 63.200 -0.282 0.000 0.766 87 S HN -0.266 7.910 8.310 -0.223 0.000 0.536 88 S N 0.566 116.042 115.700 -0.373 0.000 2.496 88 S HA -0.067 nan 4.470 nan 0.000 0.224 88 S C 0.044 174.611 174.600 -0.055 0.000 0.996 88 S CA 0.878 58.974 58.200 -0.174 0.000 0.927 88 S CB 0.442 63.589 63.200 -0.088 0.000 0.774 88 S HN -0.622 7.317 8.310 -0.290 0.197 0.524 89 F N -3.889 116.064 119.950 0.006 0.000 3.034 89 F HA -0.414 nan 4.527 nan 0.000 0.286 89 F C -0.924 174.890 175.800 0.024 0.000 0.804 89 F CA 0.655 58.661 58.000 0.011 0.000 1.161 89 F CB -2.713 36.289 39.000 0.004 0.000 1.317 89 F HN -0.184 7.760 8.300 -0.524 0.042 0.453 90 A N -5.053 117.846 122.820 0.131 0.000 2.508 90 A HA 0.304 nan 4.320 nan 0.000 0.250 90 A C -1.461 176.224 177.584 0.167 0.000 1.208 90 A CA -0.189 51.944 52.037 0.160 0.000 0.960 90 A CB 2.229 21.338 19.000 0.182 0.000 1.099 90 A HN -0.530 7.601 8.150 0.050 0.048 0.542 91 T N -5.270 109.346 114.554 0.104 0.000 2.910 91 T HA 0.725 nan 4.350 nan 0.000 0.287 91 T C -0.511 174.238 174.700 0.081 0.000 1.050 91 T CA -2.125 60.045 62.100 0.116 0.000 1.011 91 T CB 3.124 72.044 68.868 0.087 0.000 1.195 91 T HN -0.456 7.823 8.240 0.064 0.000 0.540 92 C N -4.039 115.311 119.300 0.083 0.000 4.498 92 C HA 0.519 nan 4.460 nan 0.000 0.505 92 C C -1.153 173.871 174.990 0.057 0.000 1.553 92 C CA 0.368 59.420 59.018 0.057 0.000 2.306 92 C CB 1.713 29.477 27.740 0.041 0.000 3.422 92 C HN 0.263 8.559 8.230 0.109 0.000 0.612 93 V N 1.543 121.503 119.914 0.077 0.000 2.709 93 V HA 0.723 nan 4.120 nan 0.000 0.308 93 V C -2.424 173.734 176.094 0.106 0.000 1.062 93 V CA -0.386 61.956 62.300 0.071 0.000 0.901 93 V CB 3.027 34.886 31.823 0.060 0.000 1.003 93 V HN -0.800 7.451 8.190 0.101 0.000 0.425 94 L N 4.650 125.934 121.223 0.103 0.000 2.410 94 L HA 0.805 nan 4.340 nan 0.000 0.270 94 L C -1.703 175.199 176.870 0.053 0.000 0.983 94 L CA -0.931 54.004 54.840 0.158 0.000 0.822 94 L CB 3.203 45.402 42.059 0.233 0.000 1.285 94 L HN 0.503 8.776 8.230 0.072 0.000 0.409 95 V N 4.065 123.969 119.914 -0.018 0.000 2.540 95 V HA 0.467 nan 4.120 nan 0.000 0.302 95 V C -1.332 174.492 176.094 -0.450 0.000 1.035 95 V CA -0.953 61.279 62.300 -0.112 0.000 0.873 95 V CB 3.058 34.902 31.823 0.035 0.000 0.992 95 V HN 0.831 9.046 8.190 0.042 0.000 0.428 96 T N 6.076 120.332 114.554 -0.498 0.000 2.924 96 T HA 0.500 nan 4.350 nan 0.000 0.291 96 T C 0.638 174.879 174.700 -0.765 0.000 1.045 96 T CA -1.163 60.414 62.100 -0.871 0.000 1.015 96 T CB 2.627 71.085 68.868 -0.683 0.000 1.103 96 T HN 0.276 8.362 8.240 -0.257 0.000 0.496 97 E N 4.080 123.679 120.200 -1.003 0.000 2.023 97 E HA -0.359 nan 4.350 nan 0.000 0.196 97 E C 0.353 176.726 176.600 -0.380 0.000 1.003 97 E CA 3.373 59.295 56.400 -0.796 0.000 0.809 97 E CB 0.150 29.591 29.700 -0.432 0.000 0.755 97 E HN 0.073 7.834 8.360 -0.998 0.000 0.449 98 E N -4.897 115.138 120.200 -0.274 0.000 2.515 98 E HA -0.100 nan 4.350 nan 0.000 0.201 98 E C -0.755 175.787 176.600 -0.097 0.000 1.071 98 E CA 0.603 56.915 56.400 -0.146 0.000 0.880 98 E CB -0.441 29.209 29.700 -0.082 0.000 0.828 98 E HN 0.041 8.226 8.360 -0.293 0.000 0.540 99 D N -0.420 119.933 120.400 -0.079 0.000 2.502 99 D HA 0.198 nan 4.640 nan 0.000 0.249 99 D C -0.249 176.129 176.300 0.130 0.000 1.092 99 D CA -0.851 53.150 54.000 0.001 0.000 0.839 99 D CB 2.605 43.387 40.800 -0.030 0.000 1.264 99 D HN -0.860 7.279 8.370 -0.114 0.162 0.511 100 K N 4.603 125.073 120.400 0.116 0.000 2.044 100 K HA -0.336 nan 4.320 nan 0.000 0.210 100 K C -0.235 176.425 176.600 0.100 0.000 1.049 100 K CA 2.473 58.860 56.287 0.167 0.000 0.927 100 K CB 0.288 32.836 32.500 0.080 0.000 0.713 100 K HN 0.531 8.816 8.250 0.058 0.000 0.443 101 N N -3.215 115.504 118.700 0.030 0.000 2.471 101 N HA 0.115 nan 4.740 nan 0.000 0.288 101 N C -1.663 173.825 175.510 -0.037 0.000 1.220 101 N CA -0.853 52.185 53.050 -0.021 0.000 0.893 101 N CB 2.377 40.859 38.487 -0.009 0.000 1.256 101 N HN -0.469 7.931 8.380 0.033 0.000 0.534 102 A N -0.561 122.230 122.820 -0.048 0.000 2.371 102 A HA 0.100 nan 4.320 nan 0.000 0.257 102 A C -0.275 177.304 177.584 -0.008 0.000 1.089 102 A CA -0.031 51.986 52.037 -0.032 0.000 0.794 102 A CB 0.786 19.772 19.000 -0.024 0.000 1.029 102 A HN 0.089 8.365 8.150 -0.051 -0.157 0.488 103 I N 2.027 122.602 120.570 0.008 0.000 2.331 103 I HA 0.088 nan 4.170 nan 0.000 0.292 103 I C -1.210 174.924 176.117 0.028 0.000 0.998 103 I CA -0.272 61.041 61.300 0.021 0.000 1.267 103 I CB 1.464 39.485 38.000 0.036 0.000 1.386 103 I HN 0.529 8.745 8.210 0.009 0.000 0.476 104 I N 6.666 127.249 120.570 0.021 0.000 2.336 104 I HA 0.183 nan 4.170 nan 0.000 0.292 104 I C -0.466 175.665 176.117 0.023 0.000 0.991 104 I CA -2.224 59.089 61.300 0.023 0.000 1.227 104 I CB -0.108 37.901 38.000 0.015 0.000 1.366 104 I HN 0.013 8.233 8.210 0.016 0.000 0.466 105 V N 8.277 128.208 119.914 0.028 0.000 2.655 105 V HA -0.064 nan 4.120 nan 0.000 0.300 105 V C 0.194 176.301 176.094 0.022 0.000 1.044 105 V CA 0.350 62.663 62.300 0.022 0.000 1.095 105 V CB 0.135 31.972 31.823 0.025 0.000 0.952 105 V HN 0.282 8.379 8.190 0.033 0.112 0.485 106 E N 6.195 126.406 120.200 0.018 0.000 2.437 106 E HA -0.032 nan 4.350 nan 0.000 0.263 106 E C -0.817 175.805 176.600 0.037 0.000 1.030 106 E CA 0.001 56.415 56.400 0.024 0.000 0.934 106 E CB -0.553 29.160 29.700 0.022 0.000 0.943 106 E HN 0.215 8.581 8.360 0.010 0.000 0.444 107 P HA -0.223 nan 4.420 nan 0.000 0.216 107 P C -0.282 177.055 177.300 0.061 0.000 1.150 107 P CA 2.233 65.357 63.100 0.040 0.000 0.837 107 P CB 0.267 31.984 31.700 0.028 0.000 0.786 108 E N -3.522 116.721 120.200 0.072 0.000 2.274 108 E HA -0.129 nan 4.350 nan 0.000 0.194 108 E C 0.651 177.376 176.600 0.209 0.000 0.996 108 E CA 1.676 58.140 56.400 0.107 0.000 0.840 108 E CB -0.688 29.070 29.700 0.096 0.000 0.772 108 E HN 0.472 8.839 8.360 0.058 0.028 0.491 109 K N -3.900 116.608 120.400 0.180 0.000 2.402 109 K HA 0.154 nan 4.320 nan 0.000 0.204 109 K C -0.478 176.215 176.600 0.156 0.000 1.056 109 K CA -0.712 55.706 56.287 0.220 0.000 1.069 109 K CB 1.474 33.955 32.500 -0.033 0.000 0.888 109 K HN -0.218 7.937 8.250 0.108 0.160 0.546 110 R N -0.770 119.798 120.500 0.115 0.000 2.679 110 R HA -0.210 nan 4.340 nan 0.000 0.268 110 R C -0.003 176.353 176.300 0.092 0.000 1.044 110 R CA 1.433 57.580 56.100 0.079 0.000 1.105 110 R CB 0.742 31.073 30.300 0.052 0.000 0.989 110 R HN -0.591 7.627 8.270 0.107 0.116 0.447 111 G N 1.624 110.463 108.800 0.065 0.000 2.827 111 G HA2 0.360 nan 3.960 nan 0.000 0.296 111 G HA3 0.360 nan 3.960 nan 0.000 0.296 111 G C -1.706 173.179 174.900 -0.025 0.000 1.362 111 G CA -0.276 44.850 45.100 0.043 0.000 0.809 111 G HN 0.017 8.241 8.290 0.055 0.099 0.522 112 K N -2.543 117.766 120.400 -0.152 0.000 2.459 112 K HA 0.015 nan 4.320 nan 0.000 0.193 112 K C -0.537 175.855 176.600 -0.347 0.000 1.030 112 K CA 1.466 57.565 56.287 -0.314 0.000 1.026 112 K CB 0.689 32.886 32.500 -0.505 0.000 0.809 112 K HN 0.088 8.572 8.250 -0.158 -0.328 0.504 113 Y N -1.882 118.450 120.300 0.052 0.000 2.453 113 Y HA 0.468 nan 4.550 nan 0.000 0.326 113 Y C -1.329 174.621 175.900 0.084 0.000 1.186 113 Y CA -0.670 57.471 58.100 0.068 0.000 1.200 113 Y CB 2.317 40.810 38.460 0.057 0.000 1.247 113 Y HN -0.404 7.936 8.280 0.101 0.000 0.482 114 V N -0.183 119.927 119.914 0.326 0.000 2.555 114 V HA 0.569 nan 4.120 nan 0.000 0.302 114 V C -1.380 174.870 176.094 0.260 0.000 1.038 114 V CA -0.939 61.512 62.300 0.251 0.000 0.887 114 V CB 1.676 33.645 31.823 0.243 0.000 0.991 114 V HN 0.752 9.077 8.190 0.401 0.106 0.434 115 V N 5.554 125.615 119.914 0.244 0.000 2.531 115 V HA 0.610 nan 4.120 nan 0.000 0.301 115 V C -1.318 174.977 176.094 0.335 0.000 1.034 115 V CA -1.619 60.847 62.300 0.277 0.000 0.865 115 V CB 2.612 34.592 31.823 0.262 0.000 0.995 115 V HN 0.194 8.519 8.190 0.226 0.000 0.424 116 C N 7.146 126.633 119.300 0.312 0.000 2.307 116 C HA 0.974 nan 4.460 nan 0.000 0.340 116 C C -1.316 173.891 174.990 0.362 0.000 1.275 116 C CA -1.373 57.814 59.018 0.282 0.000 1.811 116 C CB -0.650 27.270 27.740 0.299 0.000 2.372 116 C HN 0.809 9.201 8.230 0.270 0.000 0.531 117 F N 1.520 121.556 119.950 0.143 0.000 2.654 117 F HA 0.654 nan 4.527 nan 0.000 0.308 117 F C -3.076 172.717 175.800 -0.011 0.000 1.108 117 F CA -2.206 55.871 58.000 0.129 0.000 0.957 117 F CB 2.838 41.904 39.000 0.111 0.000 1.309 117 F HN 0.731 8.811 8.300 -0.366 0.000 0.446 118 D N 0.676 121.223 120.400 0.245 0.000 2.425 118 D HA 0.562 nan 4.640 nan 0.000 0.240 118 D C -1.086 175.383 176.300 0.281 0.000 1.080 118 D CA -3.922 50.132 54.000 0.089 0.000 0.836 118 D CB 2.633 43.516 40.800 0.138 0.000 1.125 118 D HN 0.332 8.812 8.370 0.361 0.107 0.525 119 P HA 0.005 nan 4.420 nan 0.000 0.223 119 P C -0.903 176.522 177.300 0.208 0.000 1.151 119 P CA 1.446 64.720 63.100 0.291 0.000 0.787 119 P CB 0.542 32.409 31.700 0.279 0.000 0.788 120 L N -1.364 119.957 121.223 0.163 0.000 2.409 120 L HA 0.146 nan 4.340 nan 0.000 0.262 120 L C -2.467 174.472 176.870 0.115 0.000 1.346 120 L CA 0.167 55.102 54.840 0.158 0.000 0.848 120 L CB 2.183 44.310 42.059 0.114 0.000 1.006 120 L HN -0.582 7.966 8.230 0.131 -0.239 0.505 121 D N 4.058 124.525 120.400 0.111 0.000 2.493 121 D HA -0.045 nan 4.640 nan 0.000 0.240 121 D C 0.420 176.758 176.300 0.063 0.000 1.142 121 D CA 1.132 55.178 54.000 0.077 0.000 0.872 121 D CB 1.146 41.986 40.800 0.066 0.000 1.173 121 D HN -0.268 8.178 8.370 0.127 0.000 0.467 122 G N 3.975 112.807 108.800 0.053 0.000 2.367 122 G HA2 -0.442 nan 3.960 nan 0.000 0.295 122 G HA3 -0.442 nan 3.960 nan 0.000 0.295 122 G C 0.414 175.343 174.900 0.048 0.000 1.019 122 G CA 0.510 45.639 45.100 0.048 0.000 1.224 122 G HN 0.672 8.994 8.290 0.053 0.000 0.510 123 S N 2.029 117.757 115.700 0.046 0.000 2.368 123 S HA -0.354 nan 4.470 nan 0.000 0.225 123 S C 1.493 176.112 174.600 0.032 0.000 1.030 123 S CA 3.170 61.394 58.200 0.040 0.000 0.999 123 S CB -0.315 62.903 63.200 0.030 0.000 0.844 123 S HN -0.012 8.325 8.310 0.045 0.000 0.459 124 S N 1.899 117.618 115.700 0.032 0.000 2.461 124 S HA -0.287 nan 4.470 nan 0.000 0.246 124 S C 1.418 176.035 174.600 0.030 0.000 1.007 124 S CA 2.657 60.874 58.200 0.030 0.000 0.976 124 S CB -0.972 62.249 63.200 0.035 0.000 0.763 124 S HN 0.450 8.781 8.310 0.034 0.000 0.508 125 N N 2.549 121.268 118.700 0.032 0.000 2.515 125 N HA -0.071 nan 4.740 nan 0.000 0.185 125 N C 1.203 176.727 175.510 0.025 0.000 1.109 125 N CA 1.943 55.010 53.050 0.029 0.000 0.903 125 N CB -0.050 38.454 38.487 0.027 0.000 0.969 125 N HN -0.665 7.666 8.380 0.035 0.071 0.450 126 I N -0.437 120.147 120.570 0.023 0.000 2.614 126 I HA -0.392 nan 4.170 nan 0.000 0.258 126 I C 1.765 177.890 176.117 0.013 0.000 1.189 126 I CA 3.368 64.678 61.300 0.018 0.000 1.462 126 I CB -0.453 37.553 38.000 0.011 0.000 1.092 126 I HN 0.111 8.289 8.210 0.025 0.046 0.442 127 D N 1.767 122.175 120.400 0.013 0.000 2.144 127 D HA -0.193 nan 4.640 nan 0.000 0.199 127 D C 0.909 177.216 176.300 0.011 0.000 0.984 127 D CA 3.074 57.081 54.000 0.011 0.000 0.834 127 D CB -0.299 40.508 40.800 0.012 0.000 0.955 127 D HN -0.031 8.327 8.370 0.016 0.022 0.465 128 C N -3.426 115.882 119.300 0.014 0.000 2.626 128 C HA 0.146 nan 4.460 nan 0.000 0.266 128 C C 0.150 175.148 174.990 0.012 0.000 1.317 128 C CA -1.185 57.841 59.018 0.014 0.000 1.716 128 C CB -0.385 27.366 27.740 0.017 0.000 1.819 128 C HN -0.361 7.864 8.230 0.016 0.014 0.578 129 L N -1.796 119.435 121.223 0.013 0.000 4.001 129 L HA -0.360 nan 4.340 nan 0.000 0.413 129 L C -0.424 176.456 176.870 0.016 0.000 1.185 129 L CA 0.483 55.331 54.840 0.014 0.000 0.963 129 L CB -1.482 40.583 42.059 0.010 0.000 1.976 129 L HN -0.619 7.412 8.230 0.013 0.207 0.939 130 V N -0.073 119.850 119.914 0.016 0.000 2.585 130 V HA -0.099 nan 4.120 nan 0.000 0.296 130 V C 0.739 176.844 176.094 0.018 0.000 1.035 130 V CA 0.772 63.078 62.300 0.010 0.000 1.084 130 V CB 0.508 32.335 31.823 0.007 0.000 0.953 130 V HN -0.744 7.414 8.190 0.017 0.042 0.483 131 S N 6.990 122.697 115.700 0.012 0.000 2.558 131 S HA 0.029 nan 4.470 nan 0.000 0.293 131 S C -0.950 173.664 174.600 0.024 0.000 1.292 131 S CA 1.816 60.030 58.200 0.024 0.000 1.063 131 S CB 0.326 63.526 63.200 -0.000 0.000 0.831 131 S HN 0.121 8.432 8.310 0.002 0.000 0.499 132 I N -3.423 117.193 120.570 0.076 0.000 3.516 132 I HA 0.869 nan 4.170 nan 0.000 0.302 132 I C -1.650 174.525 176.117 0.096 0.000 1.143 132 I CA -2.276 59.078 61.300 0.090 0.000 1.003 132 I CB 3.810 41.895 38.000 0.141 0.000 1.347 132 I HN -0.066 8.221 8.210 0.128 0.000 0.486 133 G N -2.962 105.905 108.800 0.112 0.000 2.451 133 G HA2 0.249 nan 3.960 nan 0.000 0.292 133 G HA3 0.249 nan 3.960 nan 0.000 0.292 133 G C -2.898 172.083 174.900 0.135 0.000 1.427 133 G CA 0.380 45.468 45.100 -0.022 0.000 0.792 133 G HN -0.560 7.805 8.290 0.126 0.000 0.498 134 T N 2.102 116.734 114.554 0.130 0.000 2.795 134 T HA 0.627 nan 4.350 nan 0.000 0.282 134 T C -0.635 174.225 174.700 0.267 0.000 0.980 134 T CA -0.006 62.239 62.100 0.241 0.000 1.012 134 T CB 0.674 69.703 68.868 0.269 0.000 0.936 134 T HN -0.036 8.173 8.240 -0.052 0.000 0.457 135 I N 5.957 126.692 120.570 0.275 0.000 2.441 135 I HA 0.946 nan 4.170 nan 0.000 0.295 135 I C -1.708 174.611 176.117 0.337 0.000 0.994 135 I CA -1.204 60.233 61.300 0.228 0.000 1.144 135 I CB 1.851 39.942 38.000 0.153 0.000 1.314 135 I HN 0.536 8.910 8.210 0.273 0.000 0.445 136 F N 2.953 122.975 119.950 0.120 0.000 2.601 136 F HA 0.928 nan 4.527 nan 0.000 0.309 136 F C -2.219 173.592 175.800 0.018 0.000 1.089 136 F CA -2.516 55.549 58.000 0.109 0.000 0.940 136 F CB 3.004 42.028 39.000 0.040 0.000 1.273 136 F HN 0.753 8.814 8.300 -0.398 0.000 0.450 137 G N -0.654 108.237 108.800 0.151 0.000 2.662 137 G HA2 0.760 nan 3.960 nan 0.000 0.302 137 G HA3 0.760 nan 3.960 nan 0.000 0.302 137 G C -2.946 171.917 174.900 -0.062 0.000 1.389 137 G CA -0.964 44.075 45.100 -0.101 0.000 0.998 137 G HN 0.901 9.367 8.290 0.293 0.000 0.502 138 I N 3.032 123.478 120.570 -0.207 0.000 2.466 138 I HA 0.669 nan 4.170 nan 0.000 0.289 138 I C -1.799 174.234 176.117 -0.140 0.000 1.026 138 I CA -1.082 60.159 61.300 -0.098 0.000 1.078 138 I CB 3.030 40.960 38.000 -0.116 0.000 1.249 138 I HN 0.045 8.046 8.210 -0.349 0.000 0.429 139 Y N 4.787 125.135 120.300 0.081 0.000 2.567 139 Y HA 0.499 nan 4.550 nan 0.000 0.333 139 Y C -1.482 174.563 175.900 0.242 0.000 1.106 139 Y CA -1.940 56.225 58.100 0.108 0.000 1.157 139 Y CB 3.490 41.995 38.460 0.076 0.000 1.277 139 Y HN 0.741 9.110 8.280 0.331 0.109 0.490 140 R N 0.163 120.903 120.500 0.401 0.000 2.368 140 R HA 0.426 nan 4.340 nan 0.000 0.302 140 R C -1.375 175.002 176.300 0.128 0.000 1.002 140 R CA -1.143 55.121 56.100 0.274 0.000 0.929 140 R CB 1.894 32.323 30.300 0.214 0.000 1.073 140 R HN 0.523 9.017 8.270 0.373 0.000 0.464 141 K N 5.999 126.426 120.400 0.045 0.000 2.349 141 K HA -0.081 nan 4.320 nan 0.000 0.288 141 K C -0.743 175.852 176.600 -0.008 0.000 1.058 141 K CA 0.488 56.782 56.287 0.012 0.000 0.953 141 K CB 0.251 32.750 32.500 -0.001 0.000 0.997 141 K HN 0.299 8.549 8.250 -0.000 0.000 0.477 142 N N 5.594 124.290 118.700 -0.006 0.000 2.402 142 N HA 0.029 nan 4.740 nan 0.000 0.174 142 N C 0.378 175.881 175.510 -0.013 0.000 1.027 142 N CA 0.564 53.610 53.050 -0.007 0.000 0.891 142 N CB 0.344 38.832 38.487 0.001 0.000 1.016 142 N HN 0.636 9.009 8.380 -0.011 0.000 0.439 143 S N 0.361 116.051 115.700 -0.016 0.000 2.617 143 S HA 0.051 nan 4.470 nan 0.000 0.255 143 S C 0.432 175.023 174.600 -0.015 0.000 1.318 143 S CA 0.621 58.811 58.200 -0.016 0.000 0.978 143 S CB 1.044 64.233 63.200 -0.018 0.000 0.961 143 S HN -0.113 8.185 8.310 -0.019 0.000 0.582 144 T N -4.837 109.710 114.554 -0.013 0.000 2.971 144 T HA 0.092 nan 4.350 nan 0.000 0.252 144 T C -0.473 174.221 174.700 -0.010 0.000 1.022 144 T CA 0.148 62.241 62.100 -0.012 0.000 0.980 144 T CB 0.271 69.133 68.868 -0.010 0.000 1.044 144 T HN 0.285 8.518 8.240 -0.012 0.000 0.501 145 D N 2.580 122.974 120.400 -0.010 0.000 2.414 145 D HA -0.026 nan 4.640 nan 0.000 0.251 145 D C -0.326 175.970 176.300 -0.007 0.000 1.252 145 D CA -1.796 52.199 54.000 -0.009 0.000 0.999 145 D CB 0.474 41.268 40.800 -0.009 0.000 1.093 145 D HN -0.607 7.756 8.370 -0.011 0.000 0.515 146 E N -1.859 118.338 120.200 -0.006 0.000 2.452 146 E HA -0.029 nan 4.350 nan 0.000 0.261 146 E C -1.550 175.048 176.600 -0.004 0.000 0.987 146 E CA -1.177 55.221 56.400 -0.003 0.000 0.926 146 E CB -0.025 29.673 29.700 -0.002 0.000 0.934 146 E HN 0.123 8.479 8.360 -0.006 0.000 0.452 147 P HA -0.203 nan 4.420 nan 0.000 0.261 147 P C -1.768 175.532 177.300 -0.000 0.000 1.165 147 P CA 0.961 64.063 63.100 0.003 0.000 0.759 147 P CB 0.377 32.084 31.700 0.011 0.000 0.772 148 S N 3.687 119.384 115.700 -0.004 0.000 2.643 148 S HA 0.231 nan 4.470 nan 0.000 0.270 148 S C 0.296 174.886 174.600 -0.016 0.000 1.166 148 S CA -1.659 56.535 58.200 -0.010 0.000 0.815 148 S CB 2.287 65.479 63.200 -0.014 0.000 1.139 148 S HN 0.178 8.788 8.310 -0.004 -0.302 0.472 149 E N 3.482 123.669 120.200 -0.022 0.000 2.209 149 E HA -0.364 nan 4.350 nan 0.000 0.196 149 E C 1.192 177.766 176.600 -0.044 0.000 0.993 149 E CA 3.614 59.994 56.400 -0.033 0.000 0.819 149 E CB -0.630 29.044 29.700 -0.043 0.000 0.745 149 E HN 0.439 8.787 8.360 -0.021 0.000 0.477 150 K N -1.668 118.707 120.400 -0.042 0.000 2.103 150 K HA -0.277 nan 4.320 nan 0.000 0.207 150 K C 2.299 178.855 176.600 -0.074 0.000 1.048 150 K CA 3.001 59.256 56.287 -0.053 0.000 0.930 150 K CB -0.601 31.874 32.500 -0.042 0.000 0.716 150 K HN -0.112 8.081 8.250 -0.034 0.037 0.444 151 D N -1.190 119.173 120.400 -0.062 0.000 2.221 151 D HA -0.203 nan 4.640 nan 0.000 0.204 151 D C 0.568 176.784 176.300 -0.140 0.000 0.982 151 D CA 2.560 56.514 54.000 -0.078 0.000 0.857 151 D CB -0.612 40.169 40.800 -0.033 0.000 0.934 151 D HN -0.387 7.947 8.370 -0.043 0.010 0.475 152 A N -2.968 119.790 122.820 -0.103 0.000 1.975 152 A HA 0.007 nan 4.320 nan 0.000 0.215 152 A C 0.956 178.432 177.584 -0.180 0.000 1.170 152 A CA 1.348 53.322 52.037 -0.105 0.000 0.656 152 A CB 0.812 19.808 19.000 -0.007 0.000 0.821 152 A HN -0.459 7.493 8.150 -0.067 0.158 0.449 153 L N -0.832 120.305 121.223 -0.144 0.000 2.511 153 L HA -0.136 nan 4.340 nan 0.000 0.239 153 L C -0.619 176.145 176.870 -0.178 0.000 1.400 153 L CA -0.009 54.755 54.840 -0.126 0.000 1.226 153 L CB -2.280 39.731 42.059 -0.081 0.000 1.475 153 L HN -0.426 7.607 8.230 -0.117 0.127 0.428 154 Q N 0.754 120.359 119.800 -0.325 0.000 2.306 154 Q HA 0.365 nan 4.340 nan 0.000 0.269 154 Q C -2.377 173.545 176.000 -0.131 0.000 1.053 154 Q CA -3.676 51.914 55.803 -0.354 0.000 0.879 154 Q CB 1.704 29.976 28.738 -0.777 0.000 1.344 154 Q HN -0.299 7.665 8.270 -0.398 0.067 0.464 155 P HA 0.102 nan 4.420 nan 0.000 0.288 155 P C -0.124 177.345 177.300 0.283 0.000 1.267 155 P CA -0.793 62.380 63.100 0.121 0.000 0.815 155 P CB 0.839 32.587 31.700 0.081 0.000 0.989 156 G N 2.661 111.609 108.800 0.246 0.000 2.499 156 G HA2 -0.381 nan 3.960 nan 0.000 0.221 156 G HA3 -0.381 nan 3.960 nan 0.000 0.221 156 G C 1.369 176.392 174.900 0.205 0.000 1.109 156 G CA 1.991 47.210 45.100 0.198 0.000 0.749 156 G HN 0.285 8.780 8.290 0.181 -0.096 0.568 157 R N 1.248 121.866 120.500 0.197 0.000 2.152 157 R HA -0.224 nan 4.340 nan 0.000 0.232 157 R C 0.848 177.278 176.300 0.218 0.000 1.117 157 R CA 1.826 58.041 56.100 0.191 0.000 0.981 157 R CB -0.210 30.165 30.300 0.126 0.000 0.870 157 R HN -0.187 8.148 8.270 0.166 0.034 0.451 158 N N -2.486 116.362 118.700 0.246 0.000 2.295 158 N HA 0.043 nan 4.740 nan 0.000 0.221 158 N C -0.195 175.480 175.510 0.276 0.000 1.129 158 N CA -0.475 52.726 53.050 0.252 0.000 0.836 158 N CB 0.049 38.673 38.487 0.229 0.000 1.040 158 N HN -0.152 8.246 8.380 0.284 0.152 0.494 159 L N -0.247 120.997 121.223 0.036 0.000 2.426 159 L HA -0.027 nan 4.340 nan 0.000 0.271 159 L C 0.654 177.399 176.870 -0.208 0.000 1.169 159 L CA 0.651 55.258 54.840 -0.389 0.000 0.836 159 L CB 0.775 42.299 42.059 -0.891 0.000 1.112 159 L HN -0.631 7.574 8.230 0.076 0.070 0.465 160 V N -2.388 117.438 119.914 -0.147 0.000 3.471 160 V HA 0.225 nan 4.120 nan 0.000 0.258 160 V C -1.553 174.494 176.094 -0.078 0.000 1.192 160 V CA -0.550 61.739 62.300 -0.017 0.000 1.116 160 V CB 0.718 32.588 31.823 0.078 0.000 0.792 160 V HN 0.125 8.212 8.190 -0.172 0.000 0.459 161 A N -3.296 119.363 122.820 -0.269 0.000 2.608 161 A HA 0.656 nan 4.320 nan 0.000 0.292 161 A C -3.158 174.206 177.584 -0.367 0.000 1.066 161 A CA -0.149 51.770 52.037 -0.198 0.000 0.676 161 A CB 2.847 21.798 19.000 -0.082 0.000 1.277 161 A HN -0.905 6.977 8.150 -0.389 0.034 0.413 162 A N -1.598 121.060 122.820 -0.271 0.000 2.544 162 A HA 0.874 nan 4.320 nan 0.000 0.291 162 A C -2.392 174.885 177.584 -0.511 0.000 1.055 162 A CA -0.090 51.687 52.037 -0.433 0.000 0.651 162 A CB 2.800 21.520 19.000 -0.467 0.000 1.296 162 A HN 0.468 8.563 8.150 -0.092 0.000 0.431 163 G N -3.296 104.959 108.800 -0.908 0.000 2.333 163 G HA2 0.460 nan 3.960 nan 0.000 0.288 163 G HA3 0.460 nan 3.960 nan 0.000 0.288 163 G C -3.429 170.963 174.900 -0.847 0.000 1.286 163 G CA 1.127 45.767 45.100 -0.767 0.000 0.865 163 G HN -0.138 7.496 8.290 -1.093 0.000 0.506 164 Y N -5.011 115.066 120.300 -0.370 0.000 2.597 164 Y HA 0.956 nan 4.550 nan 0.000 0.340 164 Y C -2.879 173.016 175.900 -0.008 0.000 1.097 164 Y CA -2.954 55.062 58.100 -0.141 0.000 1.037 164 Y CB 2.643 41.028 38.460 -0.126 0.000 1.305 164 Y HN 0.216 7.958 8.280 -0.898 0.000 0.463 165 A N -1.218 121.691 122.820 0.148 0.000 2.342 165 A HA 0.851 nan 4.320 nan 0.000 0.323 165 A C -2.846 174.585 177.584 -0.254 0.000 1.125 165 A CA -2.011 49.994 52.037 -0.054 0.000 0.785 165 A CB 2.132 21.081 19.000 -0.086 0.000 1.221 165 A HN 0.842 9.107 8.150 0.192 0.000 0.463 166 L N 2.954 124.012 121.223 -0.275 0.000 2.346 166 L HA 0.725 nan 4.340 nan 0.000 0.276 166 L C -2.323 174.305 176.870 -0.405 0.000 1.006 166 L CA -1.646 53.001 54.840 -0.322 0.000 0.817 166 L CB 3.831 45.803 42.059 -0.145 0.000 1.272 166 L HN 0.724 8.747 8.230 -0.168 0.106 0.421 167 Y N 5.143 125.470 120.300 0.045 0.000 2.478 167 Y HA 0.470 nan 4.550 nan 0.000 0.329 167 Y C -0.865 175.040 175.900 0.007 0.000 0.967 167 Y CA -1.792 56.326 58.100 0.030 0.000 1.255 167 Y CB -0.414 38.065 38.460 0.032 0.000 1.103 167 Y HN 0.869 9.000 8.280 -0.249 0.000 0.497 168 G N 1.919 110.781 108.800 0.103 0.000 3.137 168 G HA2 0.396 nan 3.960 nan 0.000 0.196 168 G HA3 0.396 nan 3.960 nan 0.000 0.196 168 G C -0.934 173.992 174.900 0.043 0.000 1.135 168 G CA -0.421 44.712 45.100 0.055 0.000 0.803 168 G HN -0.391 7.953 8.290 0.091 0.000 0.619 169 S N 1.414 117.126 115.700 0.020 0.000 2.392 169 S HA -0.287 nan 4.470 nan 0.000 0.232 169 S C -0.551 174.055 174.600 0.010 0.000 1.041 169 S CA 2.664 60.871 58.200 0.012 0.000 1.026 169 S CB 0.267 63.471 63.200 0.005 0.000 0.845 169 S HN 0.369 8.687 8.310 0.014 0.000 0.465 170 A N -2.367 120.460 122.820 0.011 0.000 2.566 170 A HA 0.307 nan 4.320 nan 0.000 0.292 170 A C -1.766 175.829 177.584 0.019 0.000 1.112 170 A CA -1.090 50.950 52.037 0.005 0.000 0.707 170 A CB 2.284 21.281 19.000 -0.006 0.000 1.302 170 A HN -0.680 7.436 8.150 0.011 0.041 0.409 171 T N 1.832 116.398 114.554 0.021 0.000 2.749 171 T HA 0.516 nan 4.350 nan 0.000 0.287 171 T C -1.733 173.011 174.700 0.074 0.000 0.970 171 T CA 0.430 62.570 62.100 0.066 0.000 0.980 171 T CB 0.478 69.417 68.868 0.119 0.000 0.924 171 T HN 0.505 8.739 8.240 -0.011 0.000 0.456 172 M N 7.192 126.831 119.600 0.065 0.000 2.321 172 M HA 0.772 nan 4.480 nan 0.000 0.315 172 M C -2.589 173.773 176.300 0.104 0.000 1.052 172 M CA -1.515 53.836 55.300 0.084 0.000 0.936 172 M CB 3.681 36.233 32.600 -0.080 0.000 1.639 172 M HN 0.519 8.805 8.290 -0.006 0.000 0.433 173 L N 6.892 128.226 121.223 0.185 0.000 2.287 173 L HA 0.781 nan 4.340 nan 0.000 0.287 173 L C -2.510 174.336 176.870 -0.040 0.000 1.022 173 L CA -1.237 53.596 54.840 -0.011 0.000 0.814 173 L CB 2.700 44.604 42.059 -0.259 0.000 1.217 173 L HN 0.945 9.272 8.230 0.335 0.105 0.420 174 V N 6.683 126.422 119.914 -0.291 0.000 2.495 174 V HA 0.759 nan 4.120 nan 0.000 0.298 174 V C -2.154 173.745 176.094 -0.325 0.000 1.031 174 V CA -1.384 60.705 62.300 -0.352 0.000 0.871 174 V CB 2.164 33.584 31.823 -0.673 0.000 0.988 174 V HN 0.884 8.806 8.190 -0.446 0.000 0.432 175 L N 7.977 129.129 121.223 -0.117 0.000 2.409 175 L HA 0.838 nan 4.340 nan 0.000 0.272 175 L C -2.873 174.002 176.870 0.009 0.000 0.980 175 L CA -0.980 53.845 54.840 -0.024 0.000 0.826 175 L CB 4.653 46.785 42.059 0.123 0.000 1.268 175 L HN 0.929 9.109 8.230 -0.083 0.000 0.407 176 A N 6.249 129.090 122.820 0.034 0.000 2.288 176 A HA 0.924 nan 4.320 nan 0.000 0.320 176 A C -2.035 175.686 177.584 0.228 0.000 1.217 176 A CA -1.425 50.688 52.037 0.128 0.000 0.840 176 A CB 1.859 20.989 19.000 0.217 0.000 1.179 176 A HN 1.106 9.248 8.150 -0.013 0.000 0.504 177 M N 2.564 122.292 119.600 0.213 0.000 2.826 177 M HA 0.583 nan 4.480 nan 0.000 0.284 177 M C 1.151 177.570 176.300 0.198 0.000 1.191 177 M CA -1.111 54.322 55.300 0.222 0.000 0.745 177 M CB 3.431 36.143 32.600 0.186 0.000 1.750 177 M HN 0.500 8.888 8.290 0.164 0.000 0.434 178 V N 1.022 121.033 119.914 0.163 0.000 2.469 178 V HA -0.364 nan 4.120 nan 0.000 0.251 178 V C 0.922 177.061 176.094 0.074 0.000 1.064 178 V CA 3.283 65.653 62.300 0.116 0.000 1.066 178 V CB -0.100 31.783 31.823 0.100 0.000 0.667 178 V HN 0.827 9.108 8.190 0.151 0.000 0.461 179 N N -4.711 114.044 118.700 0.092 0.000 2.467 179 N HA -0.075 nan 4.740 nan 0.000 0.184 179 N C 0.241 175.799 175.510 0.081 0.000 1.106 179 N CA 0.137 53.238 53.050 0.085 0.000 0.892 179 N CB -0.106 38.446 38.487 0.108 0.000 0.969 179 N HN 0.049 8.467 8.380 0.114 0.030 0.454 180 G N -2.526 106.314 108.800 0.067 0.000 2.369 180 G HA2 -0.141 nan 3.960 nan 0.000 0.293 180 G HA3 -0.141 nan 3.960 nan 0.000 0.293 180 G C -3.267 171.650 174.900 0.027 0.000 1.301 180 G CA -0.434 44.687 45.100 0.035 0.000 0.913 180 G HN -0.723 7.611 8.290 0.073 0.000 0.540 181 V N 0.050 119.957 119.914 -0.013 0.000 2.495 181 V HA 0.647 nan 4.120 nan 0.000 0.298 181 V C -1.252 174.790 176.094 -0.086 0.000 1.031 181 V CA -1.477 60.802 62.300 -0.036 0.000 0.871 181 V CB 2.138 33.935 31.823 -0.043 0.000 0.988 181 V HN 0.337 8.514 8.190 -0.022 0.000 0.432 182 N N 6.027 124.644 118.700 -0.139 0.000 2.262 182 N HA 0.686 nan 4.740 nan 0.000 0.295 182 N C -2.289 173.027 175.510 -0.324 0.000 1.161 182 N CA -0.849 52.012 53.050 -0.314 0.000 0.767 182 N CB 4.933 43.083 38.487 -0.561 0.000 1.499 182 N HN 0.795 9.013 8.380 -0.090 0.109 0.476 183 C N 0.173 119.213 119.300 -0.434 0.000 2.408 183 C HA 0.886 nan 4.460 nan 0.000 0.321 183 C C -1.644 173.061 174.990 -0.475 0.000 1.245 183 C CA -0.593 58.252 59.018 -0.287 0.000 1.523 183 C CB 1.507 29.179 27.740 -0.114 0.000 2.178 183 C HN 0.641 8.586 8.230 -0.476 0.000 0.488 184 F N 2.791 122.714 119.950 -0.045 0.000 2.520 184 F HA 0.769 nan 4.527 nan 0.000 0.322 184 F C -2.017 173.877 175.800 0.157 0.000 1.103 184 F CA -1.760 56.267 58.000 0.045 0.000 0.926 184 F CB 3.821 42.870 39.000 0.083 0.000 1.154 184 F HN 1.155 9.529 8.300 0.124 0.000 0.453 185 M N 2.355 122.113 119.600 0.263 0.000 2.336 185 M HA 0.692 nan 4.480 nan 0.000 0.342 185 M C -1.919 174.367 176.300 -0.023 0.000 1.128 185 M CA -1.529 53.850 55.300 0.132 0.000 1.016 185 M CB 3.451 36.076 32.600 0.041 0.000 1.665 185 M HN 0.885 9.302 8.290 0.212 0.000 0.445 186 L N 5.800 126.833 121.223 -0.317 0.000 2.361 186 L HA 0.148 nan 4.340 nan 0.000 0.278 186 L C -1.507 175.184 176.870 -0.298 0.000 1.113 186 L CA 0.270 54.705 54.840 -0.675 0.000 0.849 186 L CB 0.440 41.950 42.059 -0.915 0.000 1.155 186 L HN 0.387 8.498 8.230 -0.198 0.000 0.452 187 D N 8.271 128.539 120.400 -0.219 0.000 2.411 187 D HA 0.303 nan 4.640 nan 0.000 0.225 187 D C -0.682 175.545 176.300 -0.122 0.000 1.156 187 D CA -3.145 50.784 54.000 -0.118 0.000 0.874 187 D CB 1.706 42.468 40.800 -0.063 0.000 1.034 187 D HN 0.461 8.689 8.370 -0.237 0.000 0.502 188 P HA -0.019 nan 4.420 nan 0.000 0.233 188 P C -0.614 176.651 177.300 -0.059 0.000 1.167 188 P CA 0.616 63.662 63.100 -0.089 0.000 0.770 188 P CB -0.035 31.621 31.700 -0.073 0.000 0.837 189 A N 0.292 123.083 122.820 -0.048 0.000 1.832 189 A HA -0.154 nan 4.320 nan 0.000 0.214 189 A C 1.121 178.687 177.584 -0.031 0.000 1.204 189 A CA 1.784 53.801 52.037 -0.033 0.000 0.606 189 A CB 0.071 19.056 19.000 -0.026 0.000 0.849 189 A HN -0.246 8.004 8.150 -0.052 -0.131 0.445 190 I N -6.067 114.484 120.570 -0.031 0.000 3.564 190 I HA 0.129 nan 4.170 nan 0.000 0.294 190 I C 0.910 177.010 176.117 -0.029 0.000 1.289 190 I CA -0.706 60.580 61.300 -0.022 0.000 1.325 190 I CB 0.180 38.173 38.000 -0.012 0.000 1.039 190 I HN -0.715 7.636 8.210 -0.035 -0.162 0.474 191 G N 0.714 109.483 108.800 -0.051 0.000 2.366 191 G HA2 -0.414 nan 3.960 nan 0.000 0.299 191 G HA3 -0.414 nan 3.960 nan 0.000 0.299 191 G C -1.296 173.578 174.900 -0.043 0.000 1.020 191 G CA 0.822 45.887 45.100 -0.058 0.000 1.026 191 G HN -0.207 7.870 8.290 -0.061 0.177 0.512 192 E N -1.621 118.537 120.200 -0.070 0.000 2.331 192 E HA 0.349 nan 4.350 nan 0.000 0.275 192 E C -1.792 174.783 176.600 -0.042 0.000 0.895 192 E CA -2.007 54.395 56.400 0.003 0.000 0.753 192 E CB 4.609 34.331 29.700 0.036 0.000 1.216 192 E HN -0.792 7.503 8.360 -0.109 0.000 0.434 193 F N 1.446 121.396 119.950 0.001 0.000 2.424 193 F HA 0.384 nan 4.527 nan 0.000 0.356 193 F C -0.419 175.455 175.800 0.123 0.000 1.110 193 F CA 0.365 58.389 58.000 0.040 0.000 1.161 193 F CB 0.699 39.676 39.000 -0.038 0.000 1.115 193 F HN 0.466 9.004 8.300 0.397 0.000 0.507 194 I N 3.465 124.219 120.570 0.306 0.000 2.392 194 I HA 0.521 nan 4.170 nan 0.000 0.295 194 I C -1.407 174.903 176.117 0.322 0.000 0.985 194 I CA -2.547 58.921 61.300 0.280 0.000 1.221 194 I CB 1.527 39.601 38.000 0.123 0.000 1.366 194 I HN 0.996 9.225 8.210 0.205 0.103 0.467 195 L N 8.335 129.704 121.223 0.243 0.000 2.369 195 L HA 0.045 nan 4.340 nan 0.000 0.279 195 L C -1.015 175.743 176.870 -0.186 0.000 1.108 195 L CA 0.891 55.577 54.840 -0.257 0.000 0.852 195 L CB -0.034 41.866 42.059 -0.265 0.000 1.169 195 L HN -0.072 8.338 8.230 0.301 0.000 0.452 196 V N 1.381 121.141 119.914 -0.256 0.000 3.359 196 V HA 0.411 nan 4.120 nan 0.000 0.245 196 V C 0.122 176.118 176.094 -0.164 0.000 1.247 196 V CA -0.225 61.989 62.300 -0.144 0.000 1.145 196 V CB 0.933 32.712 31.823 -0.074 0.000 0.906 196 V HN 0.472 8.421 8.190 -0.401 0.000 0.464 197 D N 2.512 122.771 120.400 -0.235 0.000 2.549 197 D HA 0.329 nan 4.640 nan 0.000 0.251 197 D C -1.680 174.483 176.300 -0.230 0.000 1.153 197 D CA -0.267 53.627 54.000 -0.177 0.000 0.861 197 D CB 2.765 43.495 40.800 -0.117 0.000 1.207 197 D HN -0.078 8.085 8.370 -0.344 0.000 0.543 198 R N 2.092 122.493 120.500 -0.166 0.000 2.346 198 R HA 0.393 nan 4.340 nan 0.000 0.311 198 R C -0.323 175.926 176.300 -0.086 0.000 0.983 198 R CA -0.609 55.402 56.100 -0.147 0.000 0.880 198 R CB 0.829 31.081 30.300 -0.081 0.000 1.100 198 R HN 0.349 8.548 8.270 -0.118 0.000 0.453 199 N N 0.292 118.948 118.700 -0.074 0.000 2.726 199 N HA -0.407 nan 4.740 nan 0.000 0.253 199 N C -0.511 174.972 175.510 -0.046 0.000 1.059 199 N CA 1.029 54.054 53.050 -0.040 0.000 0.701 199 N CB -1.080 37.397 38.487 -0.017 0.000 0.899 199 N HN 0.052 8.374 8.380 -0.098 0.000 0.548 200 V N -0.620 119.259 119.914 -0.059 0.000 2.493 200 V HA -0.234 nan 4.120 nan 0.000 0.292 200 V C -0.354 175.717 176.094 -0.038 0.000 1.016 200 V CA 1.338 63.609 62.300 -0.049 0.000 1.097 200 V CB -0.031 31.761 31.823 -0.051 0.000 0.947 200 V HN -0.302 7.844 8.190 -0.073 0.000 0.479 201 K N 5.261 125.641 120.400 -0.033 0.000 2.259 201 K HA 0.411 nan 4.320 nan 0.000 0.252 201 K C -1.129 175.454 176.600 -0.029 0.000 0.936 201 K CA -2.187 54.082 56.287 -0.029 0.000 0.810 201 K CB 2.163 34.648 32.500 -0.025 0.000 1.143 201 K HN -0.092 8.138 8.250 -0.033 0.000 0.427 202 I N 2.710 123.265 120.570 -0.026 0.000 2.713 202 I HA 0.061 nan 4.170 nan 0.000 0.300 202 I C -1.104 174.996 176.117 -0.029 0.000 1.009 202 I CA -1.144 60.141 61.300 -0.026 0.000 1.305 202 I CB 1.764 39.756 38.000 -0.013 0.000 1.430 202 I HN 0.636 8.831 8.210 -0.024 0.000 0.546 203 K N 5.332 125.707 120.400 -0.042 0.000 2.382 203 K HA -0.052 nan 4.320 nan 0.000 0.275 203 K C 0.762 177.345 176.600 -0.027 0.000 1.009 203 K CA 0.671 56.928 56.287 -0.050 0.000 0.970 203 K CB 0.323 32.767 32.500 -0.092 0.000 0.934 203 K HN 0.467 8.688 8.250 -0.049 0.000 0.479 204 K N 1.344 121.732 120.400 -0.019 0.000 2.002 204 K HA -0.318 nan 4.320 nan 0.000 0.209 204 K C 0.608 177.218 176.600 0.017 0.000 1.048 204 K CA 2.865 59.152 56.287 0.000 0.000 0.930 204 K CB 0.263 32.764 32.500 0.001 0.000 0.714 204 K HN 0.393 8.628 8.250 -0.026 0.000 0.438 205 K N -3.006 117.400 120.400 0.009 0.000 2.371 205 K HA 0.236 nan 4.320 nan 0.000 0.251 205 K C -1.327 175.261 176.600 -0.019 0.000 0.934 205 K CA -1.561 54.750 56.287 0.039 0.000 0.798 205 K CB 2.725 35.259 32.500 0.057 0.000 1.204 205 K HN -0.661 7.580 8.250 -0.014 0.000 0.427 206 G N 0.670 109.460 108.800 -0.017 0.000 3.015 206 G HA2 0.536 nan 3.960 nan 0.000 0.281 206 G HA3 0.536 nan 3.960 nan 0.000 0.281 206 G C -1.816 172.878 174.900 -0.343 0.000 1.386 206 G CA -1.080 43.927 45.100 -0.155 0.000 0.959 206 G HN -0.012 8.571 8.290 0.082 -0.243 0.522 207 S N -1.944 113.473 115.700 -0.472 0.000 2.629 207 S HA 0.259 nan 4.470 nan 0.000 0.236 207 S C -0.647 173.547 174.600 -0.677 0.000 1.010 207 S CA -0.236 57.455 58.200 -0.848 0.000 0.981 207 S CB 1.017 63.974 63.200 -0.406 0.000 0.919 207 S HN 0.282 8.386 8.310 -0.343 0.000 0.514 208 I N 0.316 120.761 120.570 -0.208 0.000 2.785 208 I HA 0.717 nan 4.170 nan 0.000 0.302 208 I C -2.243 174.106 176.117 0.386 0.000 1.069 208 I CA -1.126 60.245 61.300 0.120 0.000 1.045 208 I CB 4.404 42.485 38.000 0.136 0.000 1.236 208 I HN -0.816 7.308 8.210 -0.144 0.000 0.429 209 Y N 1.794 122.266 120.300 0.286 0.000 2.361 209 Y HA 0.611 nan 4.550 nan 0.000 0.337 209 Y C -2.472 173.542 175.900 0.190 0.000 0.965 209 Y CA -2.917 55.344 58.100 0.268 0.000 1.091 209 Y CB 2.092 40.718 38.460 0.277 0.000 1.182 209 Y HN 0.563 8.891 8.280 0.081 0.000 0.450 210 S N 3.716 119.529 115.700 0.188 0.000 2.456 210 S HA 0.724 nan 4.470 nan 0.000 0.316 210 S C -2.054 172.578 174.600 0.053 0.000 1.089 210 S CA -1.769 56.539 58.200 0.181 0.000 1.101 210 S CB 1.144 64.596 63.200 0.420 0.000 0.995 210 S HN 0.353 8.812 8.310 0.248 0.000 0.468 211 I N 3.935 124.444 120.570 -0.101 0.000 2.800 211 I HA 0.077 nan 4.170 nan 0.000 0.294 211 I C -2.663 172.910 176.117 -0.907 0.000 1.538 211 I CA -0.512 60.540 61.300 -0.414 0.000 1.010 211 I CB 4.232 42.098 38.000 -0.224 0.000 1.381 211 I HN -0.297 7.837 8.210 -0.127 0.000 0.462 212 N N 6.402 124.451 118.700 -1.085 0.000 2.508 212 N HA -0.008 nan 4.740 nan 0.000 0.253 212 N C 0.696 176.028 175.510 -0.295 0.000 1.145 212 N CA -0.556 51.940 53.050 -0.923 0.000 0.973 212 N CB -0.742 37.350 38.487 -0.659 0.000 1.305 212 N HN 0.532 8.446 8.380 -0.776 0.000 0.506 213 E N 6.669 126.752 120.200 -0.195 0.000 2.409 213 E HA -0.225 nan 4.350 nan 0.000 0.198 213 E C 1.674 178.215 176.600 -0.098 0.000 1.024 213 E CA 2.115 58.529 56.400 0.023 0.000 0.861 213 E CB -0.119 29.611 29.700 0.050 0.000 0.788 213 E HN -0.152 8.034 8.360 -0.290 0.000 0.521 214 G N -1.053 107.599 108.800 -0.247 0.000 2.708 214 G HA2 -0.151 nan 3.960 nan 0.000 0.210 214 G HA3 -0.151 nan 3.960 nan 0.000 0.210 214 G C 0.522 175.246 174.900 -0.292 0.000 1.141 214 G CA 1.099 46.034 45.100 -0.275 0.000 0.788 214 G HN -0.413 7.837 8.290 -0.316 -0.150 0.531 215 Y N -1.140 118.996 120.300 -0.274 0.000 2.524 215 Y HA 0.151 nan 4.550 nan 0.000 0.266 215 Y C 0.367 175.626 175.900 -1.068 0.000 1.180 215 Y CA -2.806 54.992 58.100 -0.504 0.000 1.244 215 Y CB -1.527 36.709 38.460 -0.374 0.000 1.125 215 Y HN -0.537 7.529 8.280 -0.253 0.062 0.524 216 A N 0.717 123.148 122.820 -0.648 0.000 1.958 216 A HA -0.393 nan 4.320 nan 0.000 0.221 216 A C 1.242 178.545 177.584 -0.468 0.000 1.178 216 A CA 3.778 55.453 52.037 -0.604 0.000 0.642 216 A CB -0.806 18.100 19.000 -0.157 0.000 0.816 216 A HN 0.178 7.949 8.150 -0.346 0.171 0.453 217 K N -4.817 115.396 120.400 -0.312 0.000 2.296 217 K HA -0.165 nan 4.320 nan 0.000 0.200 217 K C 1.343 177.831 176.600 -0.186 0.000 1.048 217 K CA 2.342 58.519 56.287 -0.184 0.000 0.966 217 K CB -0.653 31.784 32.500 -0.105 0.000 0.754 217 K HN -0.014 8.055 8.250 -0.271 0.018 0.466 218 E N -3.037 116.988 120.200 -0.292 0.000 2.442 218 E HA 0.037 nan 4.350 nan 0.000 0.195 218 E C -0.391 176.163 176.600 -0.078 0.000 1.030 218 E CA -0.192 56.100 56.400 -0.179 0.000 0.869 218 E CB 0.083 29.674 29.700 -0.181 0.000 0.857 218 E HN -0.044 7.908 8.360 -0.430 0.150 0.505 219 F N -0.712 119.234 119.950 -0.006 0.000 2.518 219 F HA -0.157 nan 4.527 nan 0.000 0.359 219 F C 0.620 176.400 175.800 -0.033 0.000 1.118 219 F CA -0.749 57.238 58.000 -0.021 0.000 1.287 219 F CB -0.156 38.828 39.000 -0.026 0.000 1.132 219 F HN -0.896 7.073 8.300 -0.472 0.048 0.587 220 D N 2.598 123.111 120.400 0.187 0.000 2.341 220 D HA 0.144 nan 4.640 nan 0.000 0.245 220 D C -0.679 175.589 176.300 -0.053 0.000 1.106 220 D CA -1.482 52.553 54.000 0.059 0.000 0.905 220 D CB -0.545 40.298 40.800 0.071 0.000 1.202 220 D HN 0.134 8.635 8.370 0.218 0.000 0.426 221 P HA -0.409 nan 4.420 nan 0.000 0.222 221 P C 0.305 177.292 177.300 -0.521 0.000 1.157 221 P CA 3.061 66.013 63.100 -0.247 0.000 0.905 221 P CB 0.014 31.593 31.700 -0.203 0.000 0.792 222 A N -3.771 118.586 122.820 -0.772 0.000 1.930 222 A HA -0.240 nan 4.320 nan 0.000 0.217 222 A C 2.284 179.532 177.584 -0.560 0.000 1.175 222 A CA 2.876 54.344 52.037 -0.948 0.000 0.627 222 A CB -0.772 17.235 19.000 -1.656 0.000 0.815 222 A HN -0.182 7.561 8.150 -0.677 0.000 0.443 223 I N -2.274 118.037 120.570 -0.431 0.000 2.090 223 I HA -0.502 nan 4.170 nan 0.000 0.236 223 I C 1.954 177.986 176.117 -0.142 0.000 1.064 223 I CA 2.954 64.094 61.300 -0.266 0.000 1.324 223 I CB -1.265 36.540 38.000 -0.325 0.000 1.044 223 I HN -0.276 7.657 8.210 -0.429 0.019 0.399 224 T N 1.306 115.810 114.554 -0.082 0.000 2.721 224 T HA -0.431 nan 4.350 nan 0.000 0.268 224 T C 2.139 176.815 174.700 -0.040 0.000 1.038 224 T CA 4.437 66.539 62.100 0.003 0.000 1.145 224 T CB -0.846 68.046 68.868 0.039 0.000 0.858 224 T HN -0.438 7.753 8.240 -0.082 0.000 0.459 225 E N 2.009 122.161 120.200 -0.080 0.000 2.047 225 E HA -0.350 nan 4.350 nan 0.000 0.191 225 E C 1.507 178.076 176.600 -0.052 0.000 0.987 225 E CA 2.906 59.279 56.400 -0.044 0.000 0.799 225 E CB -0.003 29.703 29.700 0.011 0.000 0.752 225 E HN -0.336 7.922 8.360 -0.154 0.010 0.449 226 Y N 0.349 120.541 120.300 -0.180 0.000 2.165 226 Y HA -0.401 nan 4.550 nan 0.000 0.286 226 Y C 2.101 177.854 175.900 -0.245 0.000 1.155 226 Y CA 3.670 61.652 58.100 -0.198 0.000 1.164 226 Y CB 0.118 38.458 38.460 -0.199 0.000 0.978 226 Y HN -0.447 7.781 8.280 0.021 0.064 0.513 227 I N -2.127 118.374 120.570 -0.115 0.000 2.163 227 I HA -0.673 nan 4.170 nan 0.000 0.243 227 I C 1.852 177.815 176.117 -0.257 0.000 1.085 227 I CA 3.731 64.883 61.300 -0.247 0.000 1.347 227 I CB -0.490 37.464 38.000 -0.077 0.000 1.044 227 I HN 0.221 8.418 8.210 -0.023 0.000 0.408 228 Q N -0.620 119.100 119.800 -0.134 0.000 2.124 228 Q HA -0.338 nan 4.340 nan 0.000 0.202 228 Q C 1.979 177.914 176.000 -0.107 0.000 0.977 228 Q CA 2.903 58.663 55.803 -0.071 0.000 0.850 228 Q CB -0.486 28.202 28.738 -0.084 0.000 0.901 228 Q HN -0.541 7.668 8.270 -0.102 0.000 0.429 229 R N -2.529 117.837 120.500 -0.225 0.000 2.152 229 R HA -0.303 nan 4.340 nan 0.000 0.232 229 R C 1.181 177.257 176.300 -0.372 0.000 1.117 229 R CA 2.560 58.494 56.100 -0.276 0.000 0.981 229 R CB -0.159 29.932 30.300 -0.349 0.000 0.870 229 R HN -0.142 7.908 8.270 -0.239 0.077 0.451 230 K N -3.104 116.978 120.400 -0.529 0.000 2.242 230 K HA 0.005 nan 4.320 nan 0.000 0.200 230 K C 1.994 178.421 176.600 -0.288 0.000 1.050 230 K CA 1.695 57.621 56.287 -0.601 0.000 0.981 230 K CB 0.155 32.090 32.500 -0.942 0.000 0.795 230 K HN -0.629 7.149 8.250 -0.555 0.139 0.477 231 K N -0.324 119.954 120.400 -0.202 0.000 1.991 231 K HA -0.164 nan 4.320 nan 0.000 0.207 231 K C 1.225 177.782 176.600 -0.071 0.000 1.045 231 K CA 3.245 59.484 56.287 -0.080 0.000 0.937 231 K CB 0.663 33.181 32.500 0.031 0.000 0.720 231 K HN -0.559 7.540 8.250 -0.251 0.000 0.438 232 F N -1.357 118.529 119.950 -0.106 0.000 2.300 232 F HA 0.247 nan 4.527 nan 0.000 0.364 232 F C -2.255 173.485 175.800 -0.101 0.000 1.090 232 F CA -2.789 55.165 58.000 -0.077 0.000 1.200 232 F CB -0.607 38.356 39.000 -0.062 0.000 1.493 232 F HN -0.341 8.174 8.300 0.357 0.000 0.518 233 P HA 0.144 nan 4.420 nan 0.000 0.271 233 P C -0.944 176.353 177.300 -0.005 0.000 1.233 233 P CA -1.528 61.555 63.100 -0.028 0.000 0.764 233 P CB -0.140 31.543 31.700 -0.028 0.000 0.825 234 P HA -0.247 nan 4.420 nan 0.000 0.218 234 P C -0.126 177.166 177.300 -0.013 0.000 1.148 234 P CA 2.426 65.513 63.100 -0.022 0.000 0.822 234 P CB -0.010 31.667 31.700 -0.040 0.000 0.784 235 D N -2.361 118.029 120.400 -0.016 0.000 2.344 235 D HA 0.058 nan 4.640 nan 0.000 0.242 235 D C -0.035 176.267 176.300 0.003 0.000 1.159 235 D CA -0.621 53.375 54.000 -0.006 0.000 0.859 235 D CB -0.712 40.084 40.800 -0.007 0.000 0.925 235 D HN 0.101 8.434 8.370 -0.028 0.021 0.510 236 N N -1.923 116.782 118.700 0.008 0.000 2.678 236 N HA -0.332 nan 4.740 nan 0.000 0.249 236 N C -1.035 174.484 175.510 0.016 0.000 1.119 236 N CA 1.041 54.099 53.050 0.015 0.000 0.718 236 N CB -0.243 38.252 38.487 0.013 0.000 1.060 236 N HN -0.282 8.003 8.380 0.008 0.100 0.552 237 S N -0.805 114.906 115.700 0.018 0.000 2.623 237 S HA 0.177 nan 4.470 nan 0.000 0.278 237 S C -0.781 173.842 174.600 0.039 0.000 1.148 237 S CA -0.523 57.694 58.200 0.029 0.000 1.028 237 S CB 1.271 64.492 63.200 0.035 0.000 1.145 237 S HN -0.264 8.021 8.310 0.014 0.033 0.523 238 A N 0.982 123.837 122.820 0.059 0.000 2.409 238 A HA 0.188 nan 4.320 nan 0.000 0.262 238 A C -1.970 175.687 177.584 0.121 0.000 1.113 238 A CA -1.049 51.030 52.037 0.069 0.000 0.790 238 A CB -1.389 17.648 19.000 0.061 0.000 1.046 238 A HN 0.016 8.205 8.150 0.065 0.000 0.496 239 P HA -0.061 nan 4.420 nan 0.000 0.268 239 P C -1.538 175.933 177.300 0.286 0.000 1.205 239 P CA -0.150 63.024 63.100 0.123 0.000 0.771 239 P CB 0.461 32.177 31.700 0.026 0.000 0.858 240 Y N 2.606 122.949 120.300 0.072 0.000 2.379 240 Y HA -0.142 nan 4.550 nan 0.000 0.337 240 Y C 0.803 176.850 175.900 0.246 0.000 1.238 240 Y CA 0.606 58.816 58.100 0.184 0.000 1.405 240 Y CB 0.785 39.418 38.460 0.289 0.000 1.310 240 Y HN 0.056 8.415 8.280 0.313 0.108 0.569 241 G N 0.488 109.430 108.800 0.236 0.000 2.415 241 G HA2 0.054 nan 3.960 nan 0.000 0.269 241 G HA3 0.054 nan 3.960 nan 0.000 0.269 241 G C -2.521 172.352 174.900 -0.045 0.000 1.209 241 G CA -0.574 44.588 45.100 0.102 0.000 0.835 241 G HN 0.543 8.899 8.290 0.110 0.000 0.534 242 A N 2.971 125.654 122.820 -0.229 0.000 2.310 242 A HA 0.683 nan 4.320 nan 0.000 0.299 242 A C -0.853 176.575 177.584 -0.261 0.000 1.147 242 A CA -0.534 51.128 52.037 -0.625 0.000 0.818 242 A CB 1.293 19.998 19.000 -0.492 0.000 1.096 242 A HN 0.108 8.200 8.150 -0.096 0.000 0.495 243 R N 1.244 121.631 120.500 -0.189 0.000 2.668 243 R HA 0.256 nan 4.340 nan 0.000 0.272 243 R C -2.512 173.874 176.300 0.142 0.000 1.019 243 R CA -1.027 55.066 56.100 -0.011 0.000 0.894 243 R CB 4.616 34.925 30.300 0.016 0.000 1.228 243 R HN 0.077 8.186 8.270 -0.268 0.000 0.460 244 Y N 0.610 120.905 120.300 -0.008 0.000 2.299 244 Y HA -0.044 nan 4.550 nan 0.000 0.327 244 Y C -1.243 174.687 175.900 0.051 0.000 1.187 244 Y CA -0.076 58.054 58.100 0.051 0.000 1.378 244 Y CB 0.307 38.781 38.460 0.024 0.000 1.205 244 Y HN -0.257 8.110 8.280 0.145 0.000 0.441 245 V N 6.007 125.864 119.914 -0.096 0.000 2.427 245 V HA -0.163 nan 4.120 nan 0.000 0.248 245 V C 0.483 176.483 176.094 -0.156 0.000 1.051 245 V CA 2.302 64.544 62.300 -0.097 0.000 1.048 245 V CB 0.173 31.938 31.823 -0.097 0.000 0.666 245 V HN 0.496 9.035 8.190 -0.088 -0.402 0.456 246 G N -2.914 105.639 108.800 -0.411 0.000 2.138 246 G HA2 -0.304 nan 3.960 nan 0.000 0.193 246 G HA3 -0.304 nan 3.960 nan 0.000 0.193 246 G C -0.942 173.874 174.900 -0.140 0.000 0.998 246 G CA -0.128 44.799 45.100 -0.289 0.000 0.668 246 G HN -0.318 7.840 8.290 -0.647 -0.256 0.516 247 S N -1.239 114.357 115.700 -0.173 0.000 2.668 247 S HA 0.383 nan 4.470 nan 0.000 0.277 247 S C -0.512 173.980 174.600 -0.180 0.000 1.170 247 S CA -0.851 57.286 58.200 -0.104 0.000 0.994 247 S CB 1.634 64.794 63.200 -0.066 0.000 1.051 247 S HN -0.814 7.481 8.310 -0.240 -0.129 0.484 248 M N 7.584 127.084 119.600 -0.166 0.000 2.082 248 M HA -0.398 nan 4.480 nan 0.000 0.258 248 M C 0.525 176.581 176.300 -0.407 0.000 1.069 248 M CA 4.532 59.646 55.300 -0.310 0.000 1.102 248 M CB 0.096 32.584 32.600 -0.187 0.000 1.336 248 M HN 0.650 8.888 8.290 -0.086 0.000 0.404 249 V N -2.142 117.581 119.914 -0.317 0.000 2.332 249 V HA -0.509 nan 4.120 nan 0.000 0.248 249 V C 1.764 177.652 176.094 -0.344 0.000 1.055 249 V CA 3.828 65.874 62.300 -0.424 0.000 1.038 249 V CB -1.689 29.949 31.823 -0.308 0.000 0.651 249 V HN -0.006 8.053 8.190 -0.219 0.000 0.450 250 A N -1.226 121.462 122.820 -0.219 0.000 1.858 250 A HA -0.427 nan 4.320 nan 0.000 0.216 250 A C 1.786 179.286 177.584 -0.140 0.000 1.190 250 A CA 3.514 55.472 52.037 -0.131 0.000 0.617 250 A CB -0.879 18.060 19.000 -0.101 0.000 0.827 250 A HN -0.471 7.560 8.150 -0.198 0.000 0.443 251 D N -1.324 118.935 120.400 -0.235 0.000 2.117 251 D HA -0.237 nan 4.640 nan 0.000 0.197 251 D C 2.541 178.659 176.300 -0.302 0.000 0.987 251 D CA 3.805 57.663 54.000 -0.236 0.000 0.829 251 D CB -0.038 40.570 40.800 -0.320 0.000 0.961 251 D HN -0.538 7.667 8.370 -0.276 0.000 0.460 252 V N -0.017 119.600 119.914 -0.495 0.000 2.358 252 V HA -0.364 nan 4.120 nan 0.000 0.246 252 V C 1.786 177.770 176.094 -0.184 0.000 1.047 252 V CA 4.558 66.632 62.300 -0.378 0.000 1.035 252 V CB -0.535 31.006 31.823 -0.470 0.000 0.658 252 V HN 0.382 8.221 8.190 -0.584 0.000 0.452 253 H N 0.202 119.118 119.070 -0.256 0.000 2.353 253 H HA -0.347 nan 4.556 nan 0.000 0.300 253 H C 1.793 177.121 175.328 0.000 0.000 1.090 253 H CA 3.981 59.993 56.048 -0.060 0.000 1.327 253 H CB 0.143 29.887 29.762 -0.029 0.000 1.383 253 H HN 0.037 8.188 8.280 -0.216 0.000 0.508 254 R N -1.564 118.895 120.500 -0.068 0.000 2.073 254 R HA -0.380 nan 4.340 nan 0.000 0.234 254 R C 2.125 178.422 176.300 -0.005 0.000 1.134 254 R CA 3.996 60.067 56.100 -0.048 0.000 0.952 254 R CB -0.094 30.205 30.300 -0.002 0.000 0.850 254 R HN -0.180 8.082 8.270 -0.013 0.000 0.433 255 T N 2.205 116.769 114.554 0.018 0.000 2.737 255 T HA -0.281 nan 4.350 nan 0.000 0.269 255 T C 2.659 177.368 174.700 0.015 0.000 1.040 255 T CA 4.561 66.700 62.100 0.064 0.000 1.142 255 T CB -0.648 68.278 68.868 0.096 0.000 0.861 255 T HN -0.294 7.945 8.240 -0.002 0.000 0.456 256 L N 0.744 121.937 121.223 -0.050 0.000 2.044 256 L HA -0.198 nan 4.340 nan 0.000 0.205 256 L C 1.136 177.955 176.870 -0.084 0.000 1.075 256 L CA 3.260 58.066 54.840 -0.057 0.000 0.747 256 L CB 0.198 42.225 42.059 -0.054 0.000 0.903 256 L HN -0.177 7.891 8.230 -0.087 0.110 0.435 257 V N -6.654 113.165 119.914 -0.158 0.000 2.649 257 V HA -0.150 nan 4.120 nan 0.000 0.248 257 V C 1.303 177.427 176.094 0.049 0.000 1.054 257 V CA 2.660 64.905 62.300 -0.093 0.000 1.073 257 V CB -0.521 31.201 31.823 -0.169 0.000 0.699 257 V HN -0.321 7.721 8.190 -0.248 0.000 0.463 258 Y N 0.773 121.021 120.300 -0.087 0.000 2.524 258 Y HA 0.239 nan 4.550 nan 0.000 0.270 258 Y C -0.805 175.071 175.900 -0.040 0.000 1.094 258 Y CA 0.587 58.655 58.100 -0.055 0.000 1.276 258 Y CB 2.851 41.282 38.460 -0.047 0.000 1.130 258 Y HN 0.265 8.613 8.280 0.112 0.000 0.536 259 G N -3.757 105.042 108.800 -0.003 0.000 2.675 259 G HA2 -0.353 nan 3.960 nan 0.000 0.686 259 G HA3 -0.353 nan 3.960 nan 0.000 0.686 259 G C -1.375 173.533 174.900 0.014 0.000 1.215 259 G CA -0.480 44.593 45.100 -0.045 0.000 0.777 259 G HN -0.589 7.617 8.290 0.058 0.118 0.638 260 G N -0.602 108.237 108.800 0.064 0.000 2.302 260 G HA2 -0.054 nan 3.960 nan 0.000 0.264 260 G HA3 -0.054 nan 3.960 nan 0.000 0.264 260 G C -3.035 171.987 174.900 0.202 0.000 1.335 260 G CA -0.029 45.159 45.100 0.146 0.000 0.982 260 G HN 0.183 8.510 8.290 0.062 0.000 0.473 261 I N -0.721 120.007 120.570 0.264 0.000 2.802 261 I HA 1.034 nan 4.170 nan 0.000 0.298 261 I C -2.898 173.379 176.117 0.267 0.000 1.176 261 I CA -2.300 59.142 61.300 0.236 0.000 1.025 261 I CB 3.973 42.116 38.000 0.240 0.000 1.243 261 I HN -0.230 8.159 8.210 0.300 0.000 0.424 262 F N 8.483 128.507 119.950 0.122 0.000 2.547 262 F HA 0.806 nan 4.527 nan 0.000 0.316 262 F C -2.851 173.016 175.800 0.113 0.000 1.121 262 F CA -1.921 56.158 58.000 0.132 0.000 0.911 262 F CB 4.299 43.360 39.000 0.101 0.000 1.179 262 F HN 0.769 9.210 8.300 0.235 0.000 0.443 263 M N 6.382 125.450 119.600 -0.887 0.000 2.326 263 M HA 0.435 nan 4.480 nan 0.000 0.292 263 M C -2.591 173.381 176.300 -0.547 0.000 1.081 263 M CA -0.634 54.336 55.300 -0.550 0.000 0.919 263 M CB 4.102 36.512 32.600 -0.317 0.000 1.634 263 M HN 0.394 8.053 8.290 -1.052 0.000 0.451 264 Y N 4.306 124.451 120.300 -0.259 0.000 2.681 264 Y HA 0.477 nan 4.550 nan 0.000 0.347 264 Y C -3.196 172.686 175.900 -0.031 0.000 1.029 264 Y CA -3.143 54.929 58.100 -0.046 0.000 1.279 264 Y CB 2.420 40.967 38.460 0.145 0.000 1.096 264 Y HN 0.731 9.027 8.280 0.026 0.000 0.580 265 P HA 0.148 nan 4.420 nan 0.000 0.276 265 P C -1.586 175.830 177.300 0.194 0.000 1.261 265 P CA -1.112 62.032 63.100 0.073 0.000 0.800 265 P CB 1.092 32.740 31.700 -0.088 0.000 1.066 266 A N -1.760 121.139 122.820 0.130 0.000 2.425 266 A HA 0.000 nan 4.320 nan 0.000 0.242 266 A C -1.325 176.343 177.584 0.141 0.000 1.077 266 A CA 0.352 52.462 52.037 0.122 0.000 0.781 266 A CB 0.737 19.782 19.000 0.075 0.000 1.020 266 A HN 0.311 8.514 8.150 0.090 0.000 0.494 267 N N -1.028 117.733 118.700 0.101 0.000 2.823 267 N HA 0.103 nan 4.740 nan 0.000 0.251 267 N C 0.242 175.756 175.510 0.007 0.000 1.392 267 N CA -0.348 52.745 53.050 0.072 0.000 0.864 267 N CB 2.234 40.738 38.487 0.029 0.000 1.481 267 N HN -0.301 8.009 8.380 0.077 0.116 0.508 268 K N -1.087 119.305 120.400 -0.013 0.000 2.360 268 K HA -0.270 nan 4.320 nan 0.000 0.201 268 K C 0.619 177.203 176.600 -0.026 0.000 1.046 268 K CA 2.532 58.811 56.287 -0.014 0.000 0.945 268 K CB -0.210 32.281 32.500 -0.014 0.000 0.750 268 K HN 0.341 8.582 8.250 -0.015 0.000 0.464 269 K N -1.190 119.174 120.400 -0.060 0.000 2.137 269 K HA -0.091 nan 4.320 nan 0.000 0.202 269 K C 0.398 176.979 176.600 -0.031 0.000 1.052 269 K CA 1.583 57.838 56.287 -0.053 0.000 0.961 269 K CB 0.833 33.273 32.500 -0.101 0.000 0.741 269 K HN -0.364 8.015 8.250 -0.098 -0.188 0.452 270 S N -0.770 114.914 115.700 -0.026 0.000 2.060 270 S HA 0.508 nan 4.470 nan 0.000 0.156 270 S C -1.367 173.246 174.600 0.022 0.000 1.690 270 S CA -2.241 55.963 58.200 0.006 0.000 1.238 270 S CB 0.081 63.309 63.200 0.047 0.000 1.150 270 S HN -0.391 8.071 8.310 -0.048 -0.180 0.437 271 P HA -0.132 nan 4.420 nan 0.000 0.218 271 P C -0.433 176.878 177.300 0.017 0.000 1.149 271 P CA 1.782 64.893 63.100 0.019 0.000 0.817 271 P CB -0.075 31.632 31.700 0.012 0.000 0.785 272 K N -2.505 117.899 120.400 0.006 0.000 2.500 272 K HA 0.026 nan 4.320 nan 0.000 0.206 272 K C 0.482 177.075 176.600 -0.011 0.000 1.034 272 K CA -0.853 55.431 56.287 -0.004 0.000 1.179 272 K CB -0.995 31.499 32.500 -0.010 0.000 0.884 272 K HN -0.189 8.043 8.250 0.001 0.019 0.493 273 G N -0.510 108.294 108.800 0.006 0.000 2.632 273 G HA2 -0.386 nan 3.960 nan 0.000 0.224 273 G HA3 -0.386 nan 3.960 nan 0.000 0.224 273 G C -1.822 173.016 174.900 -0.104 0.000 1.341 273 G CA 0.038 45.134 45.100 -0.007 0.000 0.880 273 G HN -0.141 7.982 8.290 0.026 0.183 0.566 274 K N -0.600 119.638 120.400 -0.271 0.000 2.631 274 K HA 0.148 nan 4.320 nan 0.000 0.200 274 K C 0.160 176.604 176.600 -0.259 0.000 1.481 274 K CA 0.101 56.187 56.287 -0.337 0.000 1.087 274 K CB 2.563 34.647 32.500 -0.693 0.000 1.502 274 K HN -0.177 7.900 8.250 -0.288 0.000 0.560 275 L N 0.526 121.597 121.223 -0.253 0.000 2.397 275 L HA 0.023 nan 4.340 nan 0.000 0.271 275 L C -0.877 175.918 176.870 -0.125 0.000 1.148 275 L CA -0.287 54.469 54.840 -0.139 0.000 0.825 275 L CB 0.394 42.409 42.059 -0.072 0.000 1.117 275 L HN -0.694 7.371 8.230 -0.274 0.000 0.456 276 R N 0.740 121.148 120.500 -0.154 0.000 2.390 276 R HA 0.089 nan 4.340 nan 0.000 0.291 276 R C 0.868 176.990 176.300 -0.298 0.000 1.070 276 R CA 0.200 56.136 56.100 -0.273 0.000 1.014 276 R CB 0.195 30.170 30.300 -0.541 0.000 1.007 276 R HN 0.073 8.571 8.270 -0.112 -0.296 0.466 277 L N 5.905 126.992 121.223 -0.226 0.000 1.989 277 L HA -0.262 nan 4.340 nan 0.000 0.211 277 L C 0.611 177.379 176.870 -0.172 0.000 1.071 277 L CA 3.738 58.488 54.840 -0.150 0.000 0.749 277 L CB 0.140 42.147 42.059 -0.087 0.000 0.890 277 L HN 0.862 8.867 8.230 -0.185 0.113 0.431 278 L N -4.403 116.663 121.223 -0.262 0.000 2.156 278 L HA -0.293 nan 4.340 nan 0.000 0.208 278 L C 0.389 177.217 176.870 -0.070 0.000 1.095 278 L CA 2.621 57.399 54.840 -0.104 0.000 0.770 278 L CB 0.188 42.252 42.059 0.009 0.000 0.914 278 L HN -0.074 7.943 8.230 -0.354 0.000 0.439 279 Y N -11.383 108.948 120.300 0.052 0.000 2.500 279 Y HA 0.129 nan 4.550 nan 0.000 0.246 279 Y C -0.470 175.449 175.900 0.031 0.000 1.146 279 Y CA -1.339 56.787 58.100 0.044 0.000 1.230 279 Y CB 0.321 38.806 38.460 0.042 0.000 1.214 279 Y HN -0.644 7.015 8.280 -1.035 0.000 0.526 280 E N -0.129 120.060 120.200 -0.018 0.000 2.290 280 E HA 0.074 nan 4.350 nan 0.000 0.195 280 E C 1.506 178.099 176.600 -0.011 0.000 0.938 280 E CA 1.569 57.980 56.400 0.018 0.000 1.018 280 E CB 1.587 31.292 29.700 0.008 0.000 1.042 280 E HN -0.203 8.034 8.360 -0.206 0.000 0.483 281 C N 0.639 119.918 119.300 -0.035 0.000 2.455 281 C HA -0.279 nan 4.460 nan 0.000 0.281 281 C C 1.790 176.786 174.990 0.010 0.000 1.237 281 C CA 4.743 63.759 59.018 -0.004 0.000 1.726 281 C CB -1.256 26.476 27.740 -0.013 0.000 2.068 281 C HN 0.099 8.282 8.230 -0.078 0.000 0.466 282 N N -0.018 118.682 118.700 -0.000 0.000 2.094 282 N HA -0.233 nan 4.740 nan 0.000 0.191 282 N C -0.909 174.609 175.510 0.013 0.000 1.023 282 N CA 4.490 57.552 53.050 0.019 0.000 0.857 282 N CB -1.574 36.922 38.487 0.015 0.000 1.013 282 N HN -0.150 8.215 8.380 -0.025 0.000 0.426 283 P HA -0.257 nan 4.420 nan 0.000 0.215 283 P C 1.295 178.623 177.300 0.047 0.000 1.157 283 P CA 2.931 66.003 63.100 -0.046 0.000 0.868 283 P CB -0.159 31.497 31.700 -0.074 0.000 0.788 284 M N -3.376 116.252 119.600 0.047 0.000 2.099 284 M HA -0.260 nan 4.480 nan 0.000 0.262 284 M C 2.122 178.471 176.300 0.082 0.000 1.067 284 M CA 1.778 57.116 55.300 0.063 0.000 1.124 284 M CB -1.202 31.398 32.600 -0.001 0.000 1.353 284 M HN -0.700 7.604 8.290 0.023 0.000 0.410 285 A N -0.406 122.461 122.820 0.078 0.000 1.908 285 A HA -0.320 nan 4.320 nan 0.000 0.218 285 A C 1.669 179.310 177.584 0.095 0.000 1.181 285 A CA 3.279 55.362 52.037 0.077 0.000 0.627 285 A CB -1.111 17.932 19.000 0.071 0.000 0.818 285 A HN 0.416 8.605 8.150 0.064 0.000 0.445 286 Y N -1.199 119.091 120.300 -0.016 0.000 2.242 286 Y HA -0.451 nan 4.550 nan 0.000 0.291 286 Y C 2.083 177.971 175.900 -0.020 0.000 1.137 286 Y CA 4.207 62.292 58.100 -0.025 0.000 1.181 286 Y CB 0.307 38.734 38.460 -0.056 0.000 0.989 286 Y HN -0.174 8.155 8.280 0.215 0.080 0.527 287 V N 0.287 120.292 119.914 0.151 0.000 2.358 287 V HA -0.532 nan 4.120 nan 0.000 0.246 287 V C 2.228 178.326 176.094 0.006 0.000 1.047 287 V CA 4.464 66.810 62.300 0.076 0.000 1.035 287 V CB -0.864 31.039 31.823 0.133 0.000 0.658 287 V HN -0.077 8.155 8.190 0.198 0.077 0.452 288 M N -1.397 118.218 119.600 0.025 0.000 2.059 288 M HA -0.442 nan 4.480 nan 0.000 0.259 288 M C 2.468 178.749 176.300 -0.030 0.000 1.072 288 M CA 2.775 58.081 55.300 0.010 0.000 1.117 288 M CB -1.196 31.422 32.600 0.030 0.000 1.320 288 M HN 0.304 8.627 8.290 0.054 0.000 0.408 289 E N -1.082 119.085 120.200 -0.056 0.000 2.110 289 E HA -0.351 nan 4.350 nan 0.000 0.193 289 E C 2.927 179.447 176.600 -0.134 0.000 0.988 289 E CA 3.050 59.399 56.400 -0.086 0.000 0.804 289 E CB -0.394 29.250 29.700 -0.092 0.000 0.745 289 E HN 0.124 8.459 8.360 -0.041 0.000 0.458 290 K N -2.566 117.709 120.400 -0.208 0.000 2.442 290 K HA -0.152 nan 4.320 nan 0.000 0.198 290 K C 0.262 176.799 176.600 -0.105 0.000 1.042 290 K CA 1.130 57.294 56.287 -0.205 0.000 0.958 290 K CB -0.222 32.106 32.500 -0.287 0.000 0.766 290 K HN -0.238 7.860 8.250 -0.234 0.012 0.474 291 A N -5.111 117.665 122.820 -0.073 0.000 2.423 291 A HA 0.278 nan 4.320 nan 0.000 0.246 291 A C -0.308 177.254 177.584 -0.036 0.000 1.278 291 A CA -0.752 51.258 52.037 -0.045 0.000 0.903 291 A CB 0.230 19.212 19.000 -0.030 0.000 0.997 291 A HN -0.438 7.509 8.150 -0.073 0.159 0.510 292 G N -2.955 105.820 108.800 -0.041 0.000 2.136 292 G HA2 -0.409 nan 3.960 nan 0.000 0.242 292 G HA3 -0.409 nan 3.960 nan 0.000 0.242 292 G C -0.499 174.392 174.900 -0.016 0.000 0.989 292 G CA -0.030 45.053 45.100 -0.028 0.000 0.682 292 G HN 0.066 8.144 8.290 -0.057 0.178 0.522 293 G N -1.407 107.384 108.800 -0.015 0.000 2.537 293 G HA2 0.636 nan 3.960 nan 0.000 0.297 293 G HA3 0.636 nan 3.960 nan 0.000 0.297 293 G C -1.730 173.171 174.900 0.001 0.000 1.310 293 G CA -1.682 43.419 45.100 0.002 0.000 1.027 293 G HN -0.182 7.965 8.290 -0.025 0.128 0.505 294 L N -2.397 118.833 121.223 0.013 0.000 2.327 294 L HA 0.379 nan 4.340 nan 0.000 0.258 294 L C -2.147 174.734 176.870 0.019 0.000 1.024 294 L CA -1.245 53.600 54.840 0.008 0.000 0.825 294 L CB 4.344 46.407 42.059 0.006 0.000 1.386 294 L HN -0.075 8.170 8.230 0.024 0.000 0.417 295 A N -1.679 121.149 122.820 0.013 0.000 2.466 295 A HA 0.656 nan 4.320 nan 0.000 0.284 295 A C -2.199 175.387 177.584 0.003 0.000 1.049 295 A CA -0.224 51.826 52.037 0.022 0.000 0.760 295 A CB 2.591 21.613 19.000 0.038 0.000 1.274 295 A HN 0.103 8.257 8.150 0.006 0.000 0.412 296 T N 4.223 118.768 114.554 -0.015 0.000 2.865 296 T HA 0.672 nan 4.350 nan 0.000 0.294 296 T C -0.590 174.069 174.700 -0.070 0.000 1.119 296 T CA -1.868 60.203 62.100 -0.049 0.000 1.007 296 T CB 3.314 72.137 68.868 -0.075 0.000 1.225 296 T HN 0.399 8.634 8.240 -0.008 0.000 0.515 297 T N -0.450 114.041 114.554 -0.105 0.000 3.060 297 T HA 0.458 nan 4.350 nan 0.000 0.249 297 T C 1.203 175.746 174.700 -0.263 0.000 1.079 297 T CA -1.224 60.800 62.100 -0.126 0.000 1.013 297 T CB 0.894 69.707 68.868 -0.092 0.000 0.975 297 T HN 0.453 8.632 8.240 -0.102 0.000 0.518 298 G N 1.602 110.180 108.800 -0.370 0.000 2.313 298 G HA2 -0.288 nan 3.960 nan 0.000 0.215 298 G HA3 -0.288 nan 3.960 nan 0.000 0.215 298 G C -0.341 174.237 174.900 -0.537 0.000 1.023 298 G CA 0.773 45.398 45.100 -0.791 0.000 0.626 298 G HN 0.148 8.218 8.290 -0.258 0.065 0.503 299 K N -0.140 120.083 120.400 -0.296 0.000 2.399 299 K HA 0.091 nan 4.320 nan 0.000 0.196 299 K C -0.546 175.993 176.600 -0.102 0.000 1.117 299 K CA 0.597 56.786 56.287 -0.163 0.000 0.965 299 K CB 1.900 34.332 32.500 -0.114 0.000 0.983 299 K HN -0.322 7.690 8.250 -0.260 0.082 0.531 300 E N -2.938 117.205 120.200 -0.095 0.000 2.430 300 E HA 0.265 nan 4.350 nan 0.000 0.279 300 E C -2.535 174.037 176.600 -0.048 0.000 1.003 300 E CA -1.895 54.471 56.400 -0.056 0.000 0.801 300 E CB 3.443 33.121 29.700 -0.038 0.000 1.313 300 E HN -0.424 7.868 8.360 -0.114 0.000 0.459 301 A N -0.908 121.897 122.820 -0.026 0.000 2.477 301 A HA 0.060 nan 4.320 nan 0.000 0.246 301 A C 1.283 178.864 177.584 -0.004 0.000 1.078 301 A CA 0.337 52.366 52.037 -0.013 0.000 0.770 301 A CB 0.436 19.436 19.000 0.000 0.000 1.011 301 A HN 0.430 8.568 8.150 -0.020 0.000 0.494 302 V N 5.056 124.972 119.914 0.003 0.000 2.295 302 V HA -0.372 nan 4.120 nan 0.000 0.246 302 V C 1.747 177.859 176.094 0.031 0.000 1.049 302 V CA 4.326 66.633 62.300 0.012 0.000 1.024 302 V CB -0.287 31.548 31.823 0.020 0.000 0.648 302 V HN 0.251 8.441 8.190 0.001 0.000 0.447 303 L N -3.533 117.718 121.223 0.047 0.000 2.450 303 L HA -0.339 nan 4.340 nan 0.000 0.224 303 L C 0.907 177.818 176.870 0.069 0.000 1.149 303 L CA 2.395 57.280 54.840 0.074 0.000 0.816 303 L CB -0.825 41.291 42.059 0.094 0.000 0.932 303 L HN -0.015 8.239 8.230 0.040 0.000 0.449 304 D N -2.853 117.573 120.400 0.043 0.000 2.349 304 D HA 0.046 nan 4.640 nan 0.000 0.214 304 D C -0.068 176.247 176.300 0.025 0.000 1.063 304 D CA 0.458 54.480 54.000 0.035 0.000 0.847 304 D CB 0.400 41.213 40.800 0.022 0.000 0.933 304 D HN -0.641 7.570 8.370 0.030 0.176 0.513 305 I N 1.312 121.896 120.570 0.023 0.000 2.529 305 I HA -0.184 nan 4.170 nan 0.000 0.284 305 I C -1.210 174.918 176.117 0.018 0.000 1.082 305 I CA 0.596 61.904 61.300 0.012 0.000 1.406 305 I CB 0.896 38.899 38.000 0.005 0.000 1.405 305 I HN -0.690 7.469 8.210 0.029 0.069 0.548 306 V N 7.052 126.970 119.914 0.006 0.000 2.333 306 V HA 0.164 nan 4.120 nan 0.000 0.274 306 V C -1.587 174.501 176.094 -0.010 0.000 1.028 306 V CA -3.584 58.715 62.300 -0.002 0.000 0.851 306 V CB -0.116 31.703 31.823 -0.006 0.000 1.000 306 V HN 0.198 8.388 8.190 0.001 0.000 0.456 307 P HA 0.196 nan 4.420 nan 0.000 0.278 307 P C -1.029 176.254 177.300 -0.028 0.000 1.238 307 P CA -0.595 62.493 63.100 -0.020 0.000 0.794 307 P CB 1.226 32.915 31.700 -0.019 0.000 0.955 308 T N -3.396 111.144 114.554 -0.024 0.000 2.999 308 T HA 0.036 nan 4.350 nan 0.000 0.247 308 T C 0.146 174.829 174.700 -0.027 0.000 1.012 308 T CA -0.321 61.764 62.100 -0.024 0.000 1.048 308 T CB 1.087 69.945 68.868 -0.017 0.000 1.020 308 T HN 0.480 9.077 8.240 -0.021 -0.369 0.478 309 D N 2.040 122.425 120.400 -0.025 0.000 2.505 309 D HA 0.332 nan 4.640 nan 0.000 0.249 309 D C 0.584 176.860 176.300 -0.040 0.000 1.082 309 D CA -1.497 52.485 54.000 -0.029 0.000 0.839 309 D CB 2.977 43.775 40.800 -0.004 0.000 1.317 309 D HN -0.472 8.174 8.370 -0.021 -0.289 0.497 310 I N 0.291 120.810 120.570 -0.085 0.000 2.850 310 I HA -0.195 nan 4.170 nan 0.000 0.266 310 I C -0.633 175.471 176.117 -0.021 0.000 1.257 310 I CA 1.875 63.119 61.300 -0.093 0.000 1.465 310 I CB 0.068 37.964 38.000 -0.174 0.000 1.091 310 I HN 0.332 8.479 8.210 -0.104 0.000 0.467 311 H N -2.332 116.754 119.070 0.027 0.000 2.475 311 H HA 0.332 nan 4.556 nan 0.000 0.276 311 H C -0.585 174.715 175.328 -0.045 0.000 1.126 311 H CA -2.018 54.046 56.048 0.026 0.000 1.023 311 H CB -1.669 28.147 29.762 0.089 0.000 1.669 311 H HN -0.467 8.059 8.280 0.033 -0.227 0.573 312 Q N 0.152 119.964 119.800 0.020 0.000 2.312 312 Q HA 0.185 nan 4.340 nan 0.000 0.236 312 Q C -1.078 174.886 176.000 -0.060 0.000 0.965 312 Q CA -0.936 54.860 55.803 -0.013 0.000 0.894 312 Q CB 1.395 30.122 28.738 -0.018 0.000 1.225 312 Q HN -0.457 7.753 8.270 -0.008 0.055 0.478 313 R N -0.457 120.013 120.500 -0.050 0.000 2.691 313 R HA 0.753 nan 4.340 nan 0.000 0.259 313 R C -1.284 174.984 176.300 -0.054 0.000 1.048 313 R CA -1.145 54.914 56.100 -0.069 0.000 1.086 313 R CB 1.997 32.259 30.300 -0.064 0.000 1.166 313 R HN 0.242 8.493 8.270 -0.032 0.000 0.526 314 A N -0.877 121.910 122.820 -0.055 0.000 2.486 314 A HA 0.543 nan 4.320 nan 0.000 0.300 314 A C -3.303 174.269 177.584 -0.019 0.000 1.048 314 A CA -2.776 49.241 52.037 -0.033 0.000 0.696 314 A CB 1.874 20.857 19.000 -0.029 0.000 1.278 314 A HN 0.237 8.345 8.150 -0.070 0.000 0.405 315 P HA 0.107 nan 4.420 nan 0.000 0.267 315 P C -1.685 175.631 177.300 0.027 0.000 1.200 315 P CA 0.288 63.402 63.100 0.024 0.000 0.772 315 P CB 0.392 32.090 31.700 -0.004 0.000 0.855 316 I N 2.685 123.297 120.570 0.071 0.000 2.722 316 I HA 0.420 nan 4.170 nan 0.000 0.295 316 I C -2.220 173.937 176.117 0.066 0.000 1.161 316 I CA -0.888 60.459 61.300 0.079 0.000 1.032 316 I CB 4.671 42.756 38.000 0.141 0.000 1.244 316 I HN 0.400 8.679 8.210 0.114 0.000 0.421 317 I N 7.361 127.954 120.570 0.038 0.000 2.534 317 I HA 0.734 nan 4.170 nan 0.000 0.286 317 I C -2.336 173.814 176.117 0.055 0.000 1.094 317 I CA -0.588 60.715 61.300 0.005 0.000 1.055 317 I CB 2.583 40.546 38.000 -0.061 0.000 1.225 317 I HN 0.304 8.533 8.210 0.033 0.000 0.435 318 L N 2.190 123.488 121.223 0.125 0.000 2.479 318 L HA 0.988 nan 4.340 nan 0.000 0.255 318 L C -1.789 175.166 176.870 0.143 0.000 1.026 318 L CA -1.755 53.160 54.840 0.124 0.000 0.842 318 L CB 3.212 45.358 42.059 0.144 0.000 1.444 318 L HN 0.879 9.208 8.230 0.166 0.000 0.409 319 G N -3.270 105.593 108.800 0.105 0.000 2.350 319 G HA2 -0.087 nan 3.960 nan 0.000 0.282 319 G HA3 -0.087 nan 3.960 nan 0.000 0.282 319 G C -1.838 173.107 174.900 0.074 0.000 1.314 319 G CA 0.233 45.399 45.100 0.109 0.000 0.915 319 G HN -0.408 7.928 8.290 0.077 0.000 0.499 320 S N 1.553 117.298 115.700 0.075 0.000 2.558 320 S HA 0.062 nan 4.470 nan 0.000 0.291 320 S C -0.313 174.322 174.600 0.057 0.000 1.306 320 S CA -0.020 58.212 58.200 0.054 0.000 1.056 320 S CB -0.842 62.390 63.200 0.053 0.000 0.836 320 S HN 0.188 8.457 8.310 0.091 0.095 0.504 321 P HA -0.181 nan 4.420 nan 0.000 0.213 321 P C 1.559 178.888 177.300 0.047 0.000 1.170 321 P CA 2.678 65.799 63.100 0.034 0.000 0.898 321 P CB 0.277 31.989 31.700 0.021 0.000 0.787 322 E N -1.365 118.870 120.200 0.057 0.000 2.118 322 E HA -0.410 nan 4.350 nan 0.000 0.195 322 E C 2.495 179.158 176.600 0.105 0.000 0.992 322 E CA 3.450 59.892 56.400 0.071 0.000 0.804 322 E CB -0.643 29.099 29.700 0.070 0.000 0.741 322 E HN -0.328 8.062 8.360 0.051 0.000 0.458 323 D N -0.347 120.135 120.400 0.137 0.000 2.097 323 D HA -0.226 nan 4.640 nan 0.000 0.195 323 D C 2.437 178.794 176.300 0.095 0.000 0.989 323 D CA 3.607 57.727 54.000 0.199 0.000 0.827 323 D CB -0.086 40.872 40.800 0.262 0.000 0.966 323 D HN -0.450 7.979 8.370 0.123 0.015 0.456 324 V N -0.051 119.888 119.914 0.041 0.000 2.407 324 V HA -0.375 nan 4.120 nan 0.000 0.248 324 V C 2.436 178.516 176.094 -0.024 0.000 1.055 324 V CA 4.341 66.626 62.300 -0.026 0.000 1.049 324 V CB -0.894 30.928 31.823 -0.002 0.000 0.662 324 V HN -0.246 7.981 8.190 0.062 0.000 0.455 325 T N 2.101 116.667 114.554 0.019 0.000 2.708 325 T HA -0.421 nan 4.350 nan 0.000 0.266 325 T C 1.307 176.037 174.700 0.049 0.000 1.037 325 T CA 5.099 67.217 62.100 0.031 0.000 1.146 325 T CB -0.662 68.228 68.868 0.038 0.000 0.865 325 T HN 0.249 8.508 8.240 0.032 0.000 0.435 326 E N 1.997 122.250 120.200 0.087 0.000 2.070 326 E HA -0.407 nan 4.350 nan 0.000 0.197 326 E C 1.866 178.546 176.600 0.133 0.000 1.004 326 E CA 3.159 59.648 56.400 0.148 0.000 0.805 326 E CB -0.027 29.834 29.700 0.268 0.000 0.744 326 E HN -0.129 8.288 8.360 0.096 0.000 0.451 327 L N -0.603 120.599 121.223 -0.034 0.000 2.056 327 L HA -0.249 nan 4.340 nan 0.000 0.207 327 L C 1.746 178.643 176.870 0.045 0.000 1.078 327 L CA 2.912 57.636 54.840 -0.194 0.000 0.749 327 L CB -0.222 41.499 42.059 -0.563 0.000 0.901 327 L HN -0.452 7.733 8.230 -0.081 -0.003 0.433 328 L N -2.165 119.097 121.223 0.065 0.000 2.131 328 L HA -0.528 nan 4.340 nan 0.000 0.210 328 L C 2.124 179.071 176.870 0.129 0.000 1.092 328 L CA 3.293 58.205 54.840 0.120 0.000 0.759 328 L CB -0.700 41.385 42.059 0.043 0.000 0.903 328 L HN 0.039 8.188 8.230 0.012 0.089 0.435 329 E N 0.024 120.279 120.200 0.092 0.000 2.028 329 E HA -0.379 nan 4.350 nan 0.000 0.191 329 E C 2.638 179.298 176.600 0.101 0.000 0.988 329 E CA 3.290 59.741 56.400 0.084 0.000 0.799 329 E CB -0.142 29.598 29.700 0.067 0.000 0.755 329 E HN -0.020 8.282 8.360 0.078 0.105 0.447 330 I N -0.876 119.751 120.570 0.095 0.000 2.248 330 I HA -0.494 nan 4.170 nan 0.000 0.248 330 I C 1.970 178.117 176.117 0.051 0.000 1.107 330 I CA 3.818 65.174 61.300 0.093 0.000 1.373 330 I CB -0.175 37.842 38.000 0.028 0.000 1.055 330 I HN -0.498 7.768 8.210 0.093 0.000 0.418 331 Y N -1.656 118.658 120.300 0.024 0.000 2.163 331 Y HA -0.334 nan 4.550 nan 0.000 0.288 331 Y C 1.897 177.834 175.900 0.060 0.000 1.136 331 Y CA 3.655 61.758 58.100 0.004 0.000 1.147 331 Y CB 0.392 38.832 38.460 -0.033 0.000 0.987 331 Y HN -0.237 8.035 8.280 0.162 0.105 0.509 332 Q N -3.772 116.154 119.800 0.210 0.000 2.280 332 Q HA 0.015 nan 4.340 nan 0.000 0.201 332 Q C 1.151 177.211 176.000 0.099 0.000 0.890 332 Q CA 0.589 56.475 55.803 0.140 0.000 0.947 332 Q CB -0.049 28.746 28.738 0.096 0.000 1.081 332 Q HN -0.216 8.172 8.270 0.195 0.000 0.502 333 K N 0.324 120.789 120.400 0.108 0.000 2.500 333 K HA 0.005 nan 4.320 nan 0.000 0.206 333 K C -0.676 175.921 176.600 -0.005 0.000 1.034 333 K CA 0.121 56.430 56.287 0.037 0.000 1.179 333 K CB 0.112 32.630 32.500 0.029 0.000 0.884 333 K HN 0.028 8.201 8.250 0.142 0.163 0.493 334 H N -3.066 116.005 119.070 0.001 0.000 3.394 334 H HA 0.107 nan 4.556 nan 0.000 0.256 334 H C -1.689 173.653 175.328 0.023 0.000 1.180 334 H CA 0.025 56.067 56.048 -0.010 0.000 1.064 334 H CB 2.085 31.810 29.762 -0.061 0.000 1.854 334 H HN -0.437 7.760 8.280 0.186 0.195 0.731 335 A N 0.000 122.901 122.820 0.135 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.098 52.037 0.101 0.000 0.836 335 A CB 0.000 19.060 19.000 0.100 0.000 0.831 335 A HN 0.000 8.129 8.150 0.109 0.086 0.486