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 3g32_1_B DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.700 174.700 0.000 0.000 1.109 26 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 26 T CB 0.000 68.869 68.868 0.002 0.000 0.612 27 S N 1.539 117.238 115.700 -0.002 0.000 2.503 27 S HA 0.863 5.333 4.470 0.000 0.000 0.301 27 S C 0.531 175.132 174.600 0.002 0.000 1.087 27 S CA -0.571 57.629 58.200 -0.001 0.000 1.042 27 S CB 1.606 64.803 63.200 -0.005 0.000 1.043 27 S HN 1.287 nan 8.310 nan 0.000 0.489 28 A N 1.526 124.350 122.820 0.007 0.000 2.445 28 A HA 0.355 4.675 4.320 0.000 0.000 0.242 28 A C 1.447 179.036 177.584 0.008 0.000 1.075 28 A CA -0.379 51.665 52.037 0.011 0.000 0.777 28 A CB 0.059 19.070 19.000 0.019 0.000 1.013 28 A HN 0.848 nan 8.150 nan 0.000 0.493 29 V N 1.201 121.121 119.914 0.010 0.000 2.332 29 V HA -0.226 3.894 4.120 0.000 0.000 0.248 29 V C 2.270 178.368 176.094 0.006 0.000 1.055 29 V CA 2.694 64.996 62.300 0.002 0.000 1.038 29 V CB -0.664 31.164 31.823 0.008 0.000 0.651 29 V HN 0.901 nan 8.190 nan 0.000 0.450 30 Q N -0.405 119.421 119.800 0.044 0.000 2.096 30 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 30 Q C 2.236 178.277 176.000 0.068 0.000 0.982 30 Q CA 2.291 58.152 55.803 0.096 0.000 0.850 30 Q CB -0.442 28.365 28.738 0.116 0.000 0.901 30 Q HN 0.769 nan 8.270 nan 0.000 0.422 31 Q N 0.400 120.223 119.800 0.039 0.000 2.050 31 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 31 Q C 2.105 178.099 176.000 -0.010 0.000 0.980 31 Q CA 1.196 57.014 55.803 0.025 0.000 0.840 31 Q CB -0.060 28.689 28.738 0.017 0.000 0.898 31 Q HN 0.309 nan 8.270 nan 0.000 0.424 32 K N 0.424 120.805 120.400 -0.032 0.000 2.057 32 K HA -0.107 4.213 4.320 0.000 0.000 0.207 32 K C 2.116 178.644 176.600 -0.120 0.000 1.049 32 K CA 0.958 57.209 56.287 -0.061 0.000 0.931 32 K CB -0.102 32.364 32.500 -0.056 0.000 0.714 32 K HN 0.184 nan 8.250 nan 0.000 0.440 33 L N 0.485 121.598 121.223 -0.183 0.000 2.056 33 L HA -0.136 4.205 4.340 0.000 0.000 0.207 33 L C 2.621 179.197 176.870 -0.489 0.000 1.078 33 L CA 0.944 55.544 54.840 -0.400 0.000 0.749 33 L CB -0.572 41.144 42.059 -0.573 0.000 0.901 33 L HN 0.183 nan 8.230 nan 0.000 0.433 34 A N 0.194 122.861 122.820 -0.256 0.000 1.902 34 A HA -0.188 4.132 4.320 0.000 0.000 0.217 34 A C 2.540 180.120 177.584 -0.007 0.000 1.181 34 A CA 1.799 53.835 52.037 -0.002 0.000 0.623 34 A CB -0.710 18.389 19.000 0.165 0.000 0.818 34 A HN 0.396 nan 8.150 nan 0.000 0.443 35 A N -0.451 122.350 122.820 -0.031 0.000 1.902 35 A HA -0.040 4.280 4.320 0.000 0.000 0.217 35 A C 2.152 179.713 177.584 -0.038 0.000 1.181 35 A CA 1.767 53.792 52.037 -0.021 0.000 0.623 35 A CB -0.663 18.322 19.000 -0.024 0.000 0.818 35 A HN 0.782 nan 8.150 nan 0.000 0.443 36 L N 0.158 121.330 121.223 -0.084 0.000 2.017 36 L HA -0.167 4.173 4.340 0.000 0.000 0.208 36 L C 2.273 179.105 176.870 -0.064 0.000 1.073 36 L CA 2.795 57.578 54.840 -0.096 0.000 0.745 36 L CB -0.702 41.268 42.059 -0.148 0.000 0.894 36 L HN 0.609 nan 8.230 nan 0.000 0.432 37 E N -0.430 119.739 120.200 -0.052 0.000 2.058 37 E HA -0.321 4.029 4.350 0.000 0.000 0.194 37 E C 2.285 178.952 176.600 0.112 0.000 0.997 37 E CA 1.588 58.032 56.400 0.074 0.000 0.801 37 E CB -0.138 29.651 29.700 0.149 0.000 0.746 37 E HN 0.532 nan 8.360 nan 0.000 0.450 38 K N 0.080 120.526 120.400 0.078 0.000 2.063 38 K HA -0.151 4.169 4.320 0.000 0.000 0.208 38 K C 2.315 178.952 176.600 0.062 0.000 1.048 38 K CA 1.531 57.863 56.287 0.076 0.000 0.928 38 K CB -0.258 32.277 32.500 0.057 0.000 0.713 38 K HN 0.001 nan 8.250 nan 0.000 0.442 39 S N 0.005 115.726 115.700 0.036 0.000 2.402 39 S HA -0.113 4.357 4.470 0.000 0.000 0.229 39 S C 1.860 176.484 174.600 0.039 0.000 1.021 39 S CA 1.656 59.870 58.200 0.023 0.000 0.974 39 S CB -0.301 62.896 63.200 -0.006 0.000 0.800 39 S HN 0.538 nan 8.310 nan 0.000 0.484 40 S N -0.017 115.718 115.700 0.058 0.000 2.428 40 S HA 0.199 4.669 4.470 0.000 0.000 0.230 40 S C 1.822 176.559 174.600 0.228 0.000 1.014 40 S CA 1.307 59.575 58.200 0.113 0.000 0.957 40 S CB -0.907 62.343 63.200 0.082 0.000 0.784 40 S HN 1.305 nan 8.310 nan 0.000 0.499 41 G N 0.276 109.188 108.800 0.186 0.000 2.184 41 G HA2 -0.114 3.846 3.960 0.000 0.000 0.264 41 G HA3 -0.114 3.846 3.960 0.000 0.000 0.264 41 G C 0.457 175.458 174.900 0.167 0.000 0.975 41 G CA 0.342 45.536 45.100 0.156 0.000 0.642 41 G HN 1.163 nan 8.290 nan 0.000 0.536 42 G N -1.097 107.870 108.800 0.277 0.000 3.119 42 G HA2 0.690 4.650 3.960 0.000 0.000 0.206 42 G HA3 0.690 4.650 3.960 0.000 0.000 0.206 42 G C -0.372 174.620 174.900 0.154 0.000 1.313 42 G CA -0.273 44.871 45.100 0.073 0.000 1.010 42 G HN 0.566 nan 8.290 nan 0.000 0.578 43 R N -0.507 120.004 120.500 0.019 0.000 2.393 43 R HA 0.557 4.897 4.340 0.000 0.000 0.315 43 R C -1.645 174.946 176.300 0.485 0.000 0.952 43 R CA -0.607 55.629 56.100 0.226 0.000 0.842 43 R CB 1.248 31.605 30.300 0.095 0.000 1.163 43 R HN 0.343 nan 8.270 nan 0.000 0.450 44 L N 3.451 125.027 121.223 0.588 0.000 2.322 44 L HA 0.729 5.069 4.340 0.000 0.000 0.281 44 L C -0.700 176.456 176.870 0.477 0.000 1.014 44 L CA -0.062 55.100 54.840 0.536 0.000 0.815 44 L CB 2.045 44.317 42.059 0.354 0.000 1.247 44 L HN 0.722 nan 8.230 nan 0.000 0.421 45 G N 4.356 113.166 108.800 0.017 0.000 2.609 45 G HA2 0.638 4.598 3.960 0.000 0.000 0.308 45 G HA3 0.638 4.598 3.960 0.000 0.000 0.308 45 G C -1.845 172.972 174.900 -0.138 0.000 1.369 45 G CA -0.425 44.589 45.100 -0.143 0.000 0.958 45 G HN 0.534 nan 8.290 nan 0.000 0.499 46 V N 0.779 120.703 119.914 0.018 0.000 2.709 46 V HA 0.849 4.969 4.120 0.000 0.000 0.308 46 V C -0.100 175.979 176.094 -0.025 0.000 1.062 46 V CA -0.779 61.499 62.300 -0.036 0.000 0.901 46 V CB 1.754 33.583 31.823 0.010 0.000 1.003 46 V HN 1.235 nan 8.190 nan 0.000 0.425 47 A N 4.495 127.264 122.820 -0.086 0.000 2.375 47 A HA 0.849 5.169 4.320 0.000 0.000 0.295 47 A C -1.448 176.096 177.584 -0.068 0.000 1.066 47 A CA -0.429 51.573 52.037 -0.058 0.000 0.722 47 A CB 1.407 20.367 19.000 -0.067 0.000 1.206 47 A HN 0.912 nan 8.150 nan 0.000 0.435 48 L N 3.291 124.490 121.223 -0.041 0.000 2.317 48 L HA 0.810 5.150 4.340 0.000 0.000 0.281 48 L C -1.050 175.794 176.870 -0.045 0.000 1.024 48 L CA -0.346 54.467 54.840 -0.045 0.000 0.810 48 L CB 1.115 43.157 42.059 -0.028 0.000 1.240 48 L HN 0.580 nan 8.230 nan 0.000 0.427 49 I N 4.153 124.686 120.570 -0.061 0.000 2.389 49 I HA 0.315 4.485 4.170 0.000 0.000 0.288 49 I C -0.965 175.106 176.117 -0.077 0.000 0.999 49 I CA -0.582 60.681 61.300 -0.061 0.000 1.129 49 I CB 1.684 39.645 38.000 -0.066 0.000 1.288 49 I HN 0.528 nan 8.210 nan 0.000 0.444 50 D N 4.569 124.931 120.400 -0.064 0.000 2.359 50 D HA 0.095 4.736 4.640 0.000 0.000 0.230 50 D C 1.236 177.490 176.300 -0.077 0.000 1.118 50 D CA -0.257 53.697 54.000 -0.077 0.000 0.844 50 D CB 1.438 42.205 40.800 -0.055 0.000 1.059 50 D HN 0.675 nan 8.370 nan 0.000 0.493 51 T N 0.915 115.409 114.554 -0.100 0.000 3.113 51 T HA 0.039 4.390 4.350 0.000 0.000 0.263 51 T C 1.720 176.381 174.700 -0.065 0.000 1.143 51 T CA 0.656 62.706 62.100 -0.083 0.000 1.090 51 T CB 0.060 68.868 68.868 -0.100 0.000 0.922 51 T HN 0.267 nan 8.240 nan 0.000 0.521 52 A N 2.746 125.524 122.820 -0.070 0.000 1.933 52 A HA -0.023 4.297 4.320 0.000 0.000 0.218 52 A C 1.869 179.431 177.584 -0.037 0.000 1.175 52 A CA 1.645 53.650 52.037 -0.054 0.000 0.628 52 A CB -0.323 18.641 19.000 -0.060 0.000 0.814 52 A HN 0.767 nan 8.150 nan 0.000 0.444 53 D N -4.772 115.607 120.400 -0.035 0.000 2.530 53 D HA 0.067 4.707 4.640 0.000 0.000 0.253 53 D C 0.056 176.342 176.300 -0.022 0.000 1.338 53 D CA 0.068 54.053 54.000 -0.024 0.000 0.806 53 D CB -0.775 40.013 40.800 -0.020 0.000 1.160 53 D HN 0.129 nan 8.370 nan 0.000 0.514 54 N N 0.509 119.192 118.700 -0.029 0.000 2.741 54 N HA -0.146 4.594 4.740 0.000 0.000 0.251 54 N C -0.283 175.214 175.510 -0.022 0.000 1.112 54 N CA 1.496 54.530 53.050 -0.026 0.000 0.750 54 N CB -2.058 36.418 38.487 -0.019 0.000 1.119 54 N HN 0.706 nan 8.380 nan 0.000 0.561 55 T N -2.253 112.287 114.554 -0.022 0.000 2.849 55 T HA 0.558 4.908 4.350 0.000 0.000 0.284 55 T C 0.271 174.961 174.700 -0.018 0.000 1.004 55 T CA -0.354 61.737 62.100 -0.016 0.000 1.021 55 T CB 2.095 70.956 68.868 -0.012 0.000 1.013 55 T HN 0.160 nan 8.240 nan 0.000 0.527 56 Q N 0.143 119.937 119.800 -0.010 0.000 2.421 56 Q HA 0.716 5.056 4.340 0.000 0.000 0.280 56 Q C -1.195 174.807 176.000 0.002 0.000 1.085 56 Q CA -1.045 54.753 55.803 -0.009 0.000 0.807 56 Q CB 2.788 31.522 28.738 -0.007 0.000 1.405 56 Q HN 0.577 nan 8.270 nan 0.000 0.419 60 Y N 3.119 123.432 120.300 0.021 0.000 2.332 60 Y HA 0.491 5.041 4.550 0.000 0.000 0.325 60 Y C 0.315 176.269 175.900 0.089 0.000 1.054 60 Y CA -0.661 57.467 58.100 0.046 0.000 1.119 60 Y CB 1.353 39.835 38.460 0.036 0.000 1.168 60 Y HN 0.595 nan 8.280 nan 0.000 0.439 61 R N 2.861 123.235 120.500 -0.209 0.000 3.516 61 R HA -0.233 4.107 4.340 0.000 0.000 0.271 61 R C 1.160 177.556 176.300 0.160 0.000 1.098 61 R CA 0.773 56.878 56.100 0.008 0.000 0.732 61 R CB -1.617 28.793 30.300 0.182 0.000 1.152 61 R HN 0.990 nan 8.270 nan 0.000 0.455 62 G N 0.216 109.066 108.800 0.084 0.000 2.470 62 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 62 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 62 G C 0.819 175.783 174.900 0.106 0.000 1.121 62 G CA 0.854 46.007 45.100 0.089 0.000 0.766 62 G HN 0.371 nan 8.290 nan 0.000 0.553 63 D N 0.109 120.562 120.400 0.089 0.000 2.395 63 D HA 0.104 4.744 4.640 0.000 0.000 0.213 63 D C 0.374 176.720 176.300 0.078 0.000 1.110 63 D CA -0.003 54.041 54.000 0.075 0.000 0.835 63 D CB 0.632 41.452 40.800 0.035 0.000 0.965 63 D HN 0.419 nan 8.370 nan 0.000 0.505 64 E N 1.124 121.397 120.200 0.121 0.000 2.313 64 E HA 0.285 4.635 4.350 0.000 0.000 0.272 64 E C 0.225 176.874 176.600 0.081 0.000 1.038 64 E CA -0.385 56.034 56.400 0.032 0.000 0.863 64 E CB 1.717 31.375 29.700 -0.069 0.000 1.060 64 E HN -0.123 nan 8.360 nan 0.000 0.402 65 R N 1.745 122.204 120.500 -0.068 0.000 2.490 65 R HA 0.336 4.676 4.340 0.000 0.000 0.280 65 R C -0.764 175.403 176.300 -0.221 0.000 1.077 65 R CA 0.104 56.189 56.100 -0.026 0.000 1.065 65 R CB 0.460 30.721 30.300 -0.066 0.000 1.003 65 R HN 0.335 nan 8.270 nan 0.000 0.470 66 F N 2.334 122.273 119.950 -0.019 0.000 2.576 66 F HA 0.361 4.888 4.527 0.000 0.000 0.313 66 F C -2.002 173.657 175.800 -0.234 0.000 1.078 66 F CA -2.874 55.060 58.000 -0.109 0.000 0.921 66 F CB 1.906 40.863 39.000 -0.071 0.000 1.232 66 F HN 0.333 nan 8.300 nan 0.000 0.459 67 P HA 0.209 nan 4.420 nan 0.000 0.271 67 P C 0.363 177.500 177.300 -0.272 0.000 1.226 67 P CA 0.060 63.072 63.100 -0.146 0.000 0.765 67 P CB 0.594 32.229 31.700 -0.109 0.000 0.835 68 M N 1.238 120.685 119.600 -0.255 0.000 2.254 68 M HA -0.104 4.376 4.480 0.000 0.000 0.265 68 M C 1.006 177.217 176.300 -0.147 0.000 1.066 68 M CA 0.942 56.078 55.300 -0.273 0.000 1.123 68 M CB -0.643 31.907 32.600 -0.083 0.000 1.388 68 M HN 0.420 nan 8.290 nan 0.000 0.425 69 C N -0.962 118.283 119.300 -0.092 0.000 0.168 69 C HA -0.281 4.179 4.460 0.000 0.000 0.017 69 C C 2.150 177.144 174.990 0.008 0.000 0.171 69 C CA 0.694 59.690 59.018 -0.036 0.000 0.499 69 C CB -1.795 25.924 27.740 -0.035 0.000 3.212 69 C HN 0.550 nan 8.230 nan 0.000 1.118 70 S N 0.916 116.629 115.700 0.021 0.000 2.547 70 S HA -0.099 4.371 4.470 0.000 0.000 0.235 70 S C 1.709 176.360 174.600 0.084 0.000 0.980 70 S CA 1.613 59.843 58.200 0.049 0.000 0.941 70 S CB -0.484 62.737 63.200 0.034 0.000 0.763 70 S HN 0.980 nan 8.310 nan 0.000 0.532 71 T N 0.492 115.109 114.554 0.105 0.000 2.929 71 T HA -0.101 4.249 4.350 0.000 0.000 0.271 71 T C 1.849 176.669 174.700 0.199 0.000 1.085 71 T CA 1.353 63.553 62.100 0.167 0.000 1.125 71 T CB -0.585 68.442 68.868 0.264 0.000 0.874 71 T HN 0.467 nan 8.240 nan 0.000 0.494 72 S N 1.384 117.200 115.700 0.193 0.000 2.474 72 S HA -0.014 4.456 4.470 0.000 0.000 0.235 72 S C 1.857 176.590 174.600 0.222 0.000 0.997 72 S CA 0.474 58.846 58.200 0.285 0.000 0.949 72 S CB -0.490 62.850 63.200 0.234 0.000 0.766 72 S HN 0.618 nan 8.310 nan 0.000 0.517 73 K N 0.868 121.354 120.400 0.143 0.000 2.209 73 K HA 0.015 4.335 4.320 0.000 0.000 0.204 73 K C 1.882 178.535 176.600 0.088 0.000 1.048 73 K CA 1.162 57.506 56.287 0.096 0.000 0.940 73 K CB -0.441 32.098 32.500 0.065 0.000 0.729 73 K HN 0.284 nan 8.250 nan 0.000 0.451 74 V N 1.218 121.201 119.914 0.115 0.000 2.343 74 V HA -0.269 3.851 4.120 0.000 0.000 0.247 74 V C 2.271 178.420 176.094 0.092 0.000 1.051 74 V CA 1.482 63.847 62.300 0.110 0.000 1.036 74 V CB -0.326 31.571 31.823 0.123 0.000 0.654 74 V HN 0.350 nan 8.190 nan 0.000 0.451 75 M N -0.197 119.456 119.600 0.089 0.000 2.132 75 M HA -0.083 4.397 4.480 0.000 0.000 0.263 75 M C 2.383 178.685 176.300 0.003 0.000 1.065 75 M CA 2.136 57.449 55.300 0.020 0.000 1.122 75 M CB -1.493 30.956 32.600 -0.252 0.000 1.365 75 M HN 0.406 nan 8.290 nan 0.000 0.411 76 A N 0.029 122.873 122.820 0.040 0.000 1.873 76 A HA 0.032 4.352 4.320 0.000 0.000 0.215 76 A C 2.418 179.962 177.584 -0.066 0.000 1.186 76 A CA 2.057 54.093 52.037 -0.001 0.000 0.616 76 A CB -0.930 18.097 19.000 0.045 0.000 0.823 76 A HN 0.460 nan 8.150 nan 0.000 0.442 77 A N -0.130 122.673 122.820 -0.029 0.000 1.902 77 A HA 0.180 4.500 4.320 0.000 0.000 0.217 77 A C 2.494 180.065 177.584 -0.022 0.000 1.181 77 A CA 2.024 54.050 52.037 -0.019 0.000 0.623 77 A CB -1.003 18.001 19.000 0.006 0.000 0.818 77 A HN 1.055 nan 8.150 nan 0.000 0.443 78 A N -0.117 122.670 122.820 -0.056 0.000 1.933 78 A HA 0.145 4.465 4.320 0.000 0.000 0.218 78 A C 2.475 179.684 177.584 -0.625 0.000 1.175 78 A CA 2.068 54.020 52.037 -0.142 0.000 0.628 78 A CB -0.937 18.094 19.000 0.051 0.000 0.814 78 A HN 1.044 nan 8.150 nan 0.000 0.444 79 A N -0.628 121.628 122.820 -0.939 0.000 1.933 79 A HA 0.022 4.342 4.320 0.000 0.000 0.218 79 A C 2.206 179.475 177.584 -0.526 0.000 1.175 79 A CA 1.734 53.012 52.037 -1.266 0.000 0.628 79 A CB -0.816 17.747 19.000 -0.729 0.000 0.814 79 A HN 0.383 nan 8.150 nan 0.000 0.444 80 V N 0.048 119.797 119.914 -0.274 0.000 2.358 80 V HA -0.227 3.893 4.120 0.000 0.000 0.246 80 V C 2.536 178.586 176.094 -0.073 0.000 1.047 80 V CA 1.747 63.976 62.300 -0.119 0.000 1.035 80 V CB -0.759 31.033 31.823 -0.052 0.000 0.658 80 V HN 0.560 nan 8.190 nan 0.000 0.452 81 L N 0.021 121.210 121.223 -0.056 0.000 2.042 81 L HA -0.234 4.106 4.340 0.000 0.000 0.210 81 L C 2.642 179.488 176.870 -0.040 0.000 1.076 81 L CA 1.868 56.705 54.840 -0.007 0.000 0.749 81 L CB -0.580 41.498 42.059 0.032 0.000 0.893 81 L HN 0.301 nan 8.230 nan 0.000 0.432 82 K N 0.339 120.671 120.400 -0.112 0.000 2.057 82 K HA -0.208 4.112 4.320 0.000 0.000 0.207 82 K C 2.062 178.656 176.600 -0.010 0.000 1.049 82 K CA 1.606 57.877 56.287 -0.028 0.000 0.931 82 K CB -0.240 32.269 32.500 0.015 0.000 0.714 82 K HN 0.297 nan 8.250 nan 0.000 0.440 83 Q N -0.113 119.659 119.800 -0.048 0.000 2.135 83 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 83 Q C 1.956 177.956 176.000 0.000 0.000 0.981 83 Q CA 1.855 57.650 55.803 -0.014 0.000 0.856 83 Q CB -0.237 28.486 28.738 -0.025 0.000 0.902 83 Q HN 0.562 nan 8.270 nan 0.000 0.425 84 S N 0.239 115.938 115.700 -0.001 0.000 2.507 84 S HA -0.120 4.350 4.470 0.000 0.000 0.235 84 S C 1.405 176.011 174.600 0.010 0.000 0.988 84 S CA 0.734 58.940 58.200 0.009 0.000 0.944 84 S CB -0.081 63.130 63.200 0.018 0.000 0.762 84 S HN 0.326 nan 8.310 nan 0.000 0.526 85 E N 1.013 121.221 120.200 0.013 0.000 2.204 85 E HA -0.087 4.263 4.350 0.000 0.000 0.194 85 E C 1.991 178.602 176.600 0.018 0.000 0.989 85 E CA 1.591 58.001 56.400 0.018 0.000 0.824 85 E CB -0.128 29.590 29.700 0.030 0.000 0.756 85 E HN 0.952 nan 8.360 nan 0.000 0.477 86 T N -2.868 111.697 114.554 0.018 0.000 2.964 86 T HA 0.073 4.423 4.350 0.000 0.000 0.249 86 T C 0.910 175.618 174.700 0.013 0.000 1.000 86 T CA -0.317 61.793 62.100 0.017 0.000 0.992 86 T CB 0.224 69.105 68.868 0.021 0.000 1.087 86 T HN -0.109 nan 8.240 nan 0.000 0.489 87 Q N 1.501 121.308 119.800 0.012 0.000 2.571 87 Q HA 0.366 4.706 4.340 0.000 0.000 0.222 87 Q C 0.593 176.599 176.000 0.010 0.000 1.167 87 Q CA -0.360 55.449 55.803 0.011 0.000 0.966 87 Q CB 1.034 29.778 28.738 0.010 0.000 1.274 87 Q HN 0.386 nan 8.270 nan 0.000 0.552 88 K N 0.688 121.093 120.400 0.009 0.000 2.209 88 K HA -0.139 4.181 4.320 0.000 0.000 0.204 88 K C 0.998 177.603 176.600 0.009 0.000 1.048 88 K CA 0.948 57.239 56.287 0.008 0.000 0.940 88 K CB 0.349 32.853 32.500 0.006 0.000 0.729 88 K HN 0.403 nan 8.250 nan 0.000 0.451 89 Q N 0.262 120.068 119.800 0.009 0.000 2.219 89 Q HA 0.073 4.413 4.340 0.000 0.000 0.209 89 Q C 1.589 177.598 176.000 0.014 0.000 0.854 89 Q CA 0.022 55.832 55.803 0.011 0.000 0.960 89 Q CB 0.284 29.027 28.738 0.008 0.000 1.116 89 Q HN 0.163 nan 8.270 nan 0.000 0.500 90 L N 0.542 121.774 121.223 0.015 0.000 2.081 90 L HA -0.153 4.187 4.340 0.000 0.000 0.212 90 L C 1.702 178.586 176.870 0.024 0.000 1.080 90 L CA 1.710 56.560 54.840 0.016 0.000 0.754 90 L CB -0.450 41.617 42.059 0.013 0.000 0.893 90 L HN 0.214 nan 8.230 nan 0.000 0.433 91 L N -0.387 120.858 121.223 0.037 0.000 2.362 91 L HA -0.141 4.199 4.340 0.000 0.000 0.219 91 L C 1.580 178.478 176.870 0.046 0.000 1.134 91 L CA 0.531 55.407 54.840 0.061 0.000 0.807 91 L CB -0.711 41.407 42.059 0.098 0.000 0.927 91 L HN 0.390 nan 8.230 nan 0.000 0.447 92 N N -0.357 118.360 118.700 0.029 0.000 2.412 92 N HA -0.057 4.683 4.740 0.000 0.000 0.184 92 N C 0.784 176.298 175.510 0.007 0.000 1.101 92 N CA 0.152 53.213 53.050 0.018 0.000 0.881 92 N CB -0.107 38.389 38.487 0.014 0.000 0.969 92 N HN 0.259 nan 8.380 nan 0.000 0.459 93 Q N 2.447 122.251 119.800 0.007 0.000 2.255 93 Q HA 0.147 4.487 4.340 0.000 0.000 0.280 93 Q C -2.577 173.418 176.000 -0.008 0.000 1.068 93 Q CA -1.284 54.519 55.803 0.000 0.000 0.911 93 Q CB 0.686 29.425 28.738 0.002 0.000 1.157 93 Q HN 0.043 nan 8.270 nan 0.000 0.380 94 P HA 0.101 nan 4.420 nan 0.000 0.275 94 P C -1.253 176.036 177.300 -0.018 0.000 1.227 94 P CA -0.247 62.841 63.100 -0.020 0.000 0.781 94 P CB 1.012 32.703 31.700 -0.016 0.000 0.906 95 V N 3.143 123.042 119.914 -0.025 0.000 2.531 95 V HA 0.217 4.337 4.120 0.000 0.000 0.301 95 V C 0.259 176.342 176.094 -0.018 0.000 1.034 95 V CA -0.714 61.574 62.300 -0.019 0.000 0.865 95 V CB 1.619 33.429 31.823 -0.023 0.000 0.995 95 V HN 0.487 nan 8.190 nan 0.000 0.424 96 E N 4.482 124.676 120.200 -0.009 0.000 2.344 96 E HA 0.281 4.631 4.350 0.000 0.000 0.270 96 E C -0.899 175.701 176.600 -0.000 0.000 1.021 96 E CA -0.276 56.122 56.400 -0.003 0.000 0.887 96 E CB 0.970 30.671 29.700 0.000 0.000 0.997 96 E HN 0.355 nan 8.360 nan 0.000 0.429 97 I N 3.648 124.223 120.570 0.007 0.000 2.355 97 I HA 0.238 4.408 4.170 0.000 0.000 0.288 97 I C 0.202 176.326 176.117 0.012 0.000 0.999 97 I CA -0.456 60.851 61.300 0.012 0.000 1.163 97 I CB 0.819 38.837 38.000 0.030 0.000 1.316 97 I HN 0.314 nan 8.210 nan 0.000 0.454 98 K N 7.043 127.447 120.400 0.007 0.000 2.118 98 K HA 0.418 4.738 4.320 0.000 0.000 0.254 98 K C -1.672 174.929 176.600 0.002 0.000 0.961 98 K CA -1.507 54.782 56.287 0.004 0.000 0.876 98 K CB 1.596 34.097 32.500 0.003 0.000 1.077 98 K HN 0.121 nan 8.250 nan 0.000 0.440 99 P HA -0.226 nan 4.420 nan 0.000 0.216 99 P C 0.773 178.072 177.300 -0.002 0.000 1.150 99 P CA 1.311 64.409 63.100 -0.004 0.000 0.843 99 P CB 0.136 31.833 31.700 -0.005 0.000 0.787 100 A N -0.585 122.235 122.820 0.000 0.000 2.121 100 A HA -0.154 4.166 4.320 0.000 0.000 0.218 100 A C 1.739 179.326 177.584 0.004 0.000 1.154 100 A CA 1.489 53.527 52.037 0.002 0.000 0.679 100 A CB -1.035 17.967 19.000 0.002 0.000 0.795 100 A HN 0.090 nan 8.150 nan 0.000 0.458 101 D N -0.149 120.253 120.400 0.004 0.000 2.277 101 D HA 0.044 4.684 4.640 0.000 0.000 0.208 101 D C 0.606 176.910 176.300 0.007 0.000 0.962 101 D CA 0.288 54.291 54.000 0.006 0.000 0.865 101 D CB -0.187 40.616 40.800 0.005 0.000 0.939 101 D HN 0.391 nan 8.370 nan 0.000 0.510 102 L N 1.710 122.935 121.223 0.003 0.000 2.499 102 L HA 0.050 4.390 4.340 0.000 0.000 0.273 102 L C 1.154 178.030 176.870 0.010 0.000 1.195 102 L CA -0.381 54.459 54.840 0.001 0.000 0.882 102 L CB 0.735 42.789 42.059 -0.008 0.000 1.133 102 L HN -0.130 nan 8.230 nan 0.000 0.483 103 V N 0.840 120.765 119.914 0.019 0.000 6.113 103 V HA 0.332 4.452 4.120 0.000 0.000 0.273 103 V C 1.000 177.121 176.094 0.044 0.000 1.580 103 V CA 0.032 62.351 62.300 0.032 0.000 0.634 103 V CB 0.501 32.348 31.823 0.040 0.000 1.447 103 V HN 0.842 nan 8.190 nan 0.000 0.389 104 N N -1.164 117.580 118.700 0.073 0.000 2.280 104 N HA 0.101 4.841 4.740 0.000 0.000 0.192 104 N C -0.357 175.262 175.510 0.182 0.000 1.109 104 N CA 0.335 53.444 53.050 0.097 0.000 0.855 104 N CB 0.261 38.799 38.487 0.085 0.000 0.974 104 N HN 0.864 nan 8.380 nan 0.000 0.482 105 Y N 0.749 121.057 120.300 0.014 0.000 2.301 105 Y HA 0.318 4.868 4.550 0.000 0.000 0.334 105 Y C -1.486 174.425 175.900 0.019 0.000 1.158 105 Y CA -0.852 57.259 58.100 0.019 0.000 1.266 105 Y CB 0.574 39.050 38.460 0.026 0.000 1.153 105 Y HN -0.026 nan 8.280 nan 0.000 0.453 106 N N 7.322 125.841 118.700 -0.300 0.000 2.646 106 N HA 0.153 4.893 4.740 0.000 0.000 0.303 106 N C -2.552 172.801 175.510 -0.262 0.000 1.921 106 N CA -1.094 51.839 53.050 -0.195 0.000 0.872 106 N CB 1.085 39.517 38.487 -0.091 0.000 1.327 106 N HN 0.463 nan 8.380 nan 0.000 0.492 107 P HA -0.049 nan 4.420 nan 0.000 0.218 107 P C 1.236 178.394 177.300 -0.237 0.000 1.149 107 P CA 0.817 63.726 63.100 -0.318 0.000 0.817 107 P CB 0.657 32.171 31.700 -0.309 0.000 0.785 108 I N -0.411 120.035 120.570 -0.206 0.000 2.729 108 I HA 0.074 4.244 4.170 0.000 0.000 0.256 108 I C 2.539 178.636 176.117 -0.034 0.000 1.115 108 I CA 0.791 61.993 61.300 -0.163 0.000 1.446 108 I CB -1.954 35.929 38.000 -0.194 0.000 1.176 108 I HN -0.123 nan 8.210 nan 0.000 0.446 109 A N 1.721 124.526 122.820 -0.025 0.000 1.972 109 A HA -0.221 4.099 4.320 0.000 0.000 0.219 109 A C 2.163 179.740 177.584 -0.011 0.000 1.169 109 A CA 1.832 53.884 52.037 0.025 0.000 0.635 109 A CB -0.826 18.173 19.000 -0.001 0.000 0.810 109 A HN 0.665 nan 8.150 nan 0.000 0.446 110 E N 0.138 120.294 120.200 -0.073 0.000 2.204 110 E HA -0.210 4.140 4.350 0.000 0.000 0.195 110 E C 1.649 178.169 176.600 -0.135 0.000 0.990 110 E CA 1.339 57.684 56.400 -0.090 0.000 0.821 110 E CB -0.278 29.361 29.700 -0.101 0.000 0.750 110 E HN 0.582 nan 8.360 nan 0.000 0.477 111 K N -0.247 120.019 120.400 -0.224 0.000 2.365 111 K HA -0.046 4.274 4.320 0.000 0.000 0.199 111 K C 1.022 177.296 176.600 -0.544 0.000 1.045 111 K CA 0.849 56.890 56.287 -0.411 0.000 0.962 111 K CB 0.079 32.235 32.500 -0.573 0.000 0.759 111 K HN 0.394 nan 8.250 nan 0.000 0.469 112 H N -0.273 118.762 119.070 -0.057 0.000 2.674 112 H HA 0.075 4.631 4.556 0.000 0.000 0.274 112 H C 0.233 175.540 175.328 -0.036 0.000 1.121 112 H CA -0.247 55.774 56.048 -0.045 0.000 1.132 112 H CB 0.079 29.812 29.762 -0.048 0.000 1.606 112 H HN -0.071 nan 8.280 nan 0.000 0.558 113 V N 0.235 120.162 119.914 0.022 0.000 2.788 113 V HA -0.005 4.115 4.120 0.000 0.000 0.307 113 V C 0.900 177.001 176.094 0.011 0.000 1.069 113 V CA -0.412 61.895 62.300 0.012 0.000 1.173 113 V CB 0.494 32.310 31.823 -0.012 0.000 0.925 113 V HN 0.455 nan 8.190 nan 0.000 0.492 114 N N 1.972 120.679 118.700 0.012 0.000 2.800 114 N HA -0.142 4.598 4.740 0.000 0.000 0.250 114 N C 0.278 175.799 175.510 0.018 0.000 1.078 114 N CA 1.537 54.593 53.050 0.010 0.000 0.804 114 N CB -1.322 37.166 38.487 0.002 0.000 1.135 114 N HN 1.377 nan 8.380 nan 0.000 0.565 115 G N -1.375 107.445 108.800 0.033 0.000 3.166 115 G HA2 0.741 4.701 3.960 0.000 0.000 0.267 115 G HA3 0.741 4.701 3.960 0.000 0.000 0.267 115 G C -0.577 174.340 174.900 0.029 0.000 1.256 115 G CA 0.413 45.537 45.100 0.040 0.000 0.859 115 G HN 0.311 nan 8.290 nan 0.000 0.590 116 T N -2.456 112.107 114.554 0.015 0.000 2.916 116 T HA 0.768 5.118 4.350 0.000 0.000 0.292 116 T C -0.507 174.136 174.700 -0.095 0.000 1.055 116 T CA -0.664 61.422 62.100 -0.024 0.000 1.009 116 T CB 1.987 70.840 68.868 -0.024 0.000 1.118 116 T HN 0.438 nan 8.240 nan 0.000 0.497 117 M N 2.012 121.544 119.600 -0.115 0.000 2.518 117 M HA 0.462 4.942 4.480 0.000 0.000 0.300 117 M C 0.245 176.483 176.300 -0.104 0.000 1.175 117 M CA -0.873 54.317 55.300 -0.184 0.000 0.890 117 M CB 2.840 35.312 32.600 -0.213 0.000 1.710 117 M HN 0.999 nan 8.290 nan 0.000 0.453 118 T N -1.012 113.486 114.554 -0.093 0.000 2.828 118 T HA 0.372 4.722 4.350 0.000 0.000 0.290 118 T C 1.043 175.719 174.700 -0.040 0.000 1.019 118 T CA -0.703 61.369 62.100 -0.046 0.000 1.031 118 T CB 0.722 69.578 68.868 -0.020 0.000 1.001 118 T HN 0.654 nan 8.240 nan 0.000 0.531 119 L N 1.168 122.382 121.223 -0.016 0.000 2.131 119 L HA -0.048 4.292 4.340 0.000 0.000 0.210 119 L C 3.113 179.982 176.870 -0.002 0.000 1.092 119 L CA 1.530 56.362 54.840 -0.013 0.000 0.759 119 L CB -0.945 41.116 42.059 0.004 0.000 0.903 119 L HN 0.970 nan 8.230 nan 0.000 0.435 120 A N -0.052 122.802 122.820 0.058 0.000 1.902 120 A HA -0.229 4.091 4.320 0.000 0.000 0.217 120 A C 2.152 179.744 177.584 0.013 0.000 1.181 120 A CA 1.709 53.837 52.037 0.152 0.000 0.623 120 A CB -0.395 18.747 19.000 0.237 0.000 0.818 120 A HN 0.433 nan 8.150 nan 0.000 0.443 121 E N -0.275 119.911 120.200 -0.022 0.000 2.106 121 E HA -0.111 4.239 4.350 0.000 0.000 0.192 121 E C 1.904 178.422 176.600 -0.137 0.000 0.984 121 E CA 1.034 57.388 56.400 -0.076 0.000 0.806 121 E CB -0.246 29.390 29.700 -0.107 0.000 0.750 121 E HN 0.622 nan 8.360 nan 0.000 0.458 122 L N 0.415 121.559 121.223 -0.132 0.000 2.093 122 L HA -0.158 4.182 4.340 0.000 0.000 0.208 122 L C 2.448 179.194 176.870 -0.207 0.000 1.085 122 L CA 0.810 55.570 54.840 -0.133 0.000 0.755 122 L CB -0.205 41.799 42.059 -0.092 0.000 0.904 122 L HN 0.052 nan 8.230 nan 0.000 0.435 123 S N -0.042 115.466 115.700 -0.320 0.000 2.356 123 S HA -0.171 4.299 4.470 0.000 0.000 0.223 123 S C 2.211 176.309 174.600 -0.837 0.000 1.032 123 S CA 1.223 59.078 58.200 -0.576 0.000 1.005 123 S CB -0.336 62.388 63.200 -0.792 0.000 0.867 123 S HN 0.494 nan 8.310 nan 0.000 0.449 124 A N 1.643 123.916 122.820 -0.913 0.000 1.902 124 A HA 0.102 4.422 4.320 0.000 0.000 0.217 124 A C 2.363 179.823 177.584 -0.208 0.000 1.181 124 A CA 1.734 53.338 52.037 -0.721 0.000 0.623 124 A CB -1.126 17.669 19.000 -0.342 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.443 125 A N -0.090 122.666 122.820 -0.108 0.000 1.877 125 A HA 0.138 4.459 4.320 0.000 0.000 0.216 125 A C 2.531 180.154 177.584 0.065 0.000 1.186 125 A CA 2.230 54.295 52.037 0.046 0.000 0.620 125 A CB -1.092 17.885 19.000 -0.038 0.000 0.822 125 A HN 1.067 nan 8.150 nan 0.000 0.443 126 A N -0.362 122.432 122.820 -0.044 0.000 1.877 126 A HA -0.053 4.267 4.320 0.000 0.000 0.216 126 A C 2.215 179.796 177.584 -0.005 0.000 1.186 126 A CA 1.621 53.650 52.037 -0.014 0.000 0.620 126 A CB -0.606 18.362 19.000 -0.054 0.000 0.822 126 A HN 0.471 nan 8.150 nan 0.000 0.443 127 L N -1.354 119.817 121.223 -0.087 0.000 2.068 127 L HA -0.159 4.181 4.340 0.000 0.000 0.204 127 L C 2.778 179.634 176.870 -0.023 0.000 1.076 127 L CA 1.394 56.205 54.840 -0.047 0.000 0.753 127 L CB -0.450 41.560 42.059 -0.080 0.000 0.910 127 L HN 0.463 nan 8.230 nan 0.000 0.439 128 Q N -1.707 118.063 119.800 -0.051 0.000 2.376 128 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 128 Q C 0.947 176.714 176.000 -0.389 0.000 0.921 128 Q CA 0.826 56.520 55.803 -0.182 0.000 0.911 128 Q CB 0.433 29.046 28.738 -0.208 0.000 1.032 128 Q HN 0.505 nan 8.270 nan 0.000 0.510 129 Y N -1.347 118.976 120.300 0.038 0.000 2.527 129 Y HA 0.249 4.799 4.550 0.000 0.000 0.247 129 Y C 0.695 176.697 175.900 0.170 0.000 1.138 129 Y CA -0.266 57.887 58.100 0.088 0.000 1.228 129 Y CB 1.210 39.700 38.460 0.050 0.000 1.252 129 Y HN -0.183 nan 8.280 nan 0.000 0.531 130 S N 1.611 117.445 115.700 0.223 0.000 3.641 130 S HA -0.215 4.255 4.470 0.000 0.000 0.346 130 S C -0.217 174.568 174.600 0.309 0.000 1.074 130 S CA 0.590 58.911 58.200 0.202 0.000 1.026 130 S CB -1.251 62.026 63.200 0.129 0.000 0.908 130 S HN 0.564 nan 8.310 nan 0.000 0.479 131 D N 0.771 121.314 120.400 0.238 0.000 2.358 131 D HA 0.152 4.792 4.640 0.000 0.000 0.258 131 D C 1.205 177.586 176.300 0.135 0.000 1.223 131 D CA -0.197 53.907 54.000 0.173 0.000 0.886 131 D CB 0.413 41.252 40.800 0.065 0.000 1.120 131 D HN 0.353 nan 8.370 nan 0.000 0.482 132 N N 2.066 120.864 118.700 0.163 0.000 2.300 132 N HA -0.093 4.647 4.740 0.000 0.000 0.179 132 N C 1.518 177.066 175.510 0.064 0.000 1.016 132 N CA 0.757 53.875 53.050 0.113 0.000 0.876 132 N CB -0.007 38.560 38.487 0.133 0.000 0.979 132 N HN 0.421 nan 8.380 nan 0.000 0.432 133 T N 0.797 115.378 114.554 0.046 0.000 2.777 133 T HA -0.039 4.311 4.350 0.000 0.000 0.266 133 T C 1.965 176.673 174.700 0.013 0.000 1.040 133 T CA 1.288 63.402 62.100 0.023 0.000 1.141 133 T CB -0.296 68.577 68.868 0.009 0.000 0.868 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.627 124.452 122.820 0.009 0.000 1.908 134 A HA -0.131 4.189 4.320 0.000 0.000 0.218 134 A C 2.255 179.835 177.584 -0.008 0.000 1.181 134 A CA 2.068 54.098 52.037 -0.011 0.000 0.627 134 A CB -0.731 18.255 19.000 -0.023 0.000 0.818 134 A HN 0.436 nan 8.150 nan 0.000 0.445 135 M N 0.628 120.236 119.600 0.013 0.000 2.108 135 M HA -0.159 4.321 4.480 0.000 0.000 0.261 135 M C 1.371 177.683 176.300 0.020 0.000 1.066 135 M CA 2.082 57.394 55.300 0.020 0.000 1.107 135 M CB -0.869 31.756 32.600 0.042 0.000 1.356 135 M HN 0.390 nan 8.290 nan 0.000 0.406 136 N N 0.207 118.920 118.700 0.022 0.000 2.223 136 N HA -0.133 4.608 4.740 0.000 0.000 0.185 136 N C 1.499 177.016 175.510 0.012 0.000 1.016 136 N CA 1.103 54.166 53.050 0.021 0.000 0.863 136 N CB -0.321 38.179 38.487 0.021 0.000 0.983 136 N HN 0.356 nan 8.380 nan 0.000 0.429 137 K N 0.884 121.285 120.400 0.003 0.000 2.097 137 K HA 0.045 4.365 4.320 0.000 0.000 0.205 137 K C 2.128 178.723 176.600 -0.007 0.000 1.050 137 K CA 0.422 56.707 56.287 -0.005 0.000 0.938 137 K CB -0.546 31.945 32.500 -0.014 0.000 0.718 137 K HN 0.271 nan 8.250 nan 0.000 0.442 138 L N 0.440 121.657 121.223 -0.011 0.000 2.017 138 L HA -0.127 4.213 4.340 0.000 0.000 0.208 138 L C 2.445 179.316 176.870 0.001 0.000 1.073 138 L CA 1.065 55.896 54.840 -0.014 0.000 0.745 138 L CB -0.543 41.502 42.059 -0.023 0.000 0.894 138 L HN 0.045 nan 8.230 nan 0.000 0.432 139 I N 0.224 120.805 120.570 0.017 0.000 2.208 139 I HA -0.308 3.862 4.170 0.000 0.000 0.245 139 I C 2.850 178.982 176.117 0.025 0.000 1.097 139 I CA 1.291 62.611 61.300 0.032 0.000 1.363 139 I CB -0.493 37.532 38.000 0.042 0.000 1.051 139 I HN 0.215 nan 8.210 nan 0.000 0.413 140 A N 0.233 123.063 122.820 0.017 0.000 1.902 140 A HA -0.296 4.024 4.320 0.000 0.000 0.217 140 A C 2.242 179.832 177.584 0.011 0.000 1.181 140 A CA 1.982 54.027 52.037 0.014 0.000 0.623 140 A CB -0.665 18.341 19.000 0.010 0.000 0.818 140 A HN 0.445 nan 8.150 nan 0.000 0.443 141 Q N 0.155 119.958 119.800 0.005 0.000 2.181 141 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 141 Q C 1.456 177.459 176.000 0.005 0.000 0.980 141 Q CA 1.756 57.560 55.803 0.001 0.000 0.862 141 Q CB -0.574 28.159 28.738 -0.008 0.000 0.905 141 Q HN 0.642 nan 8.270 nan 0.000 0.429 142 L N -1.358 119.871 121.223 0.009 0.000 2.592 142 L HA 0.304 4.644 4.340 0.000 0.000 0.227 142 L C 1.125 178.014 176.870 0.032 0.000 1.127 142 L CA 0.347 55.197 54.840 0.018 0.000 0.884 142 L CB -0.065 42.006 42.059 0.020 0.000 1.065 142 L HN 0.469 nan 8.230 nan 0.000 0.457 143 G N -0.293 108.523 108.800 0.027 0.000 2.141 143 G HA2 -0.019 3.941 3.960 0.000 0.000 0.242 143 G HA3 -0.019 3.941 3.960 0.000 0.000 0.242 143 G C 0.511 175.432 174.900 0.034 0.000 0.982 143 G CA -0.078 45.039 45.100 0.030 0.000 0.662 143 G HN 0.862 nan 8.290 nan 0.000 0.527 144 G N -1.805 107.018 108.800 0.038 0.000 2.479 144 G HA2 0.338 4.298 3.960 0.000 0.000 0.686 144 G HA3 0.338 4.298 3.960 0.000 0.000 0.686 144 G C -1.207 173.728 174.900 0.059 0.000 1.295 144 G CA 0.151 45.276 45.100 0.042 0.000 0.922 144 G HN 0.430 nan 8.290 nan 0.000 0.582 145 P HA -0.057 nan 4.420 nan 0.000 0.216 145 P C 2.084 179.448 177.300 0.107 0.000 1.150 145 P CA 2.318 65.468 63.100 0.082 0.000 0.843 145 P CB -0.097 31.636 31.700 0.055 0.000 0.787 146 G N -0.474 108.376 108.800 0.083 0.000 2.462 146 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 146 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 146 G C 1.746 176.711 174.900 0.109 0.000 1.121 146 G CA 0.895 46.050 45.100 0.091 0.000 0.758 146 G HN 0.383 nan 8.290 nan 0.000 0.559 147 G N 0.306 109.165 108.800 0.099 0.000 2.422 147 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 147 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 147 G C 1.716 176.700 174.900 0.141 0.000 1.140 147 G CA 1.110 46.271 45.100 0.102 0.000 0.775 147 G HN 0.329 nan 8.290 nan 0.000 0.545 148 V N 1.027 121.040 119.914 0.165 0.000 2.358 148 V HA -0.153 3.967 4.120 0.000 0.000 0.246 148 V C 3.099 179.361 176.094 0.280 0.000 1.047 148 V CA 2.255 64.686 62.300 0.217 0.000 1.035 148 V CB -1.033 30.948 31.823 0.263 0.000 0.658 148 V HN 0.350 nan 8.190 nan 0.000 0.452 149 T N 0.740 115.494 114.554 0.334 0.000 2.746 149 T HA -0.165 4.185 4.350 0.000 0.000 0.267 149 T C 2.103 176.916 174.700 0.188 0.000 1.039 149 T CA 1.636 63.944 62.100 0.346 0.000 1.142 149 T CB -0.465 68.561 68.868 0.264 0.000 0.866 149 T HN 0.565 nan 8.240 nan 0.000 0.444 150 A N 1.159 124.072 122.820 0.154 0.000 1.940 150 A HA -0.063 4.257 4.320 0.000 0.000 0.219 150 A C 2.009 179.657 177.584 0.107 0.000 1.176 150 A CA 1.464 53.568 52.037 0.111 0.000 0.631 150 A CB -0.964 18.099 19.000 0.105 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.446 151 F N 1.086 121.037 119.950 0.002 0.000 2.134 151 F HA -0.034 4.493 4.527 0.000 0.000 0.299 151 F C 2.477 178.237 175.800 -0.067 0.000 1.097 151 F CA 1.048 59.029 58.000 -0.031 0.000 1.264 151 F CB -0.599 38.375 39.000 -0.044 0.000 1.001 151 F HN 0.253 nan 8.300 nan 0.000 0.479 152 A N 1.230 123.903 122.820 -0.246 0.000 1.892 152 A HA -0.229 4.091 4.320 0.000 0.000 0.218 152 A C 2.340 179.777 177.584 -0.245 0.000 1.188 152 A CA 1.853 53.675 52.037 -0.359 0.000 0.631 152 A CB -0.706 18.144 19.000 -0.250 0.000 0.822 152 A HN 0.371 nan 8.150 nan 0.000 0.447 153 R N -0.465 119.972 120.500 -0.105 0.000 2.096 153 R HA -0.061 4.279 4.340 0.000 0.000 0.235 153 R C 2.367 178.600 176.300 -0.110 0.000 1.127 153 R CA 1.380 57.441 56.100 -0.065 0.000 0.968 153 R CB -1.306 28.992 30.300 -0.004 0.000 0.861 153 R HN 0.552 nan 8.270 nan 0.000 0.440 154 A N 1.723 124.452 122.820 -0.151 0.000 2.019 154 A HA -0.105 4.215 4.320 0.000 0.000 0.219 154 A C 2.044 179.507 177.584 -0.202 0.000 1.164 154 A CA 1.382 53.334 52.037 -0.141 0.000 0.644 154 A CB -0.529 18.417 19.000 -0.091 0.000 0.805 154 A HN 0.469 nan 8.150 nan 0.000 0.449 155 I N -5.295 115.067 120.570 -0.347 0.000 3.875 155 I HA 0.516 4.686 4.170 0.000 0.000 0.329 155 I C 1.055 177.065 176.117 -0.178 0.000 1.295 155 I CA 0.582 61.705 61.300 -0.295 0.000 1.129 155 I CB 0.055 37.778 38.000 -0.461 0.000 1.008 155 I HN 0.311 nan 8.210 nan 0.000 0.413 156 G N 1.458 110.174 108.800 -0.139 0.000 2.144 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 156 G C -0.242 174.622 174.900 -0.060 0.000 0.988 156 G CA 0.189 45.242 45.100 -0.077 0.000 0.659 156 G HN 0.552 nan 8.290 nan 0.000 0.522 157 D N 0.795 121.146 120.400 -0.080 0.000 2.380 157 D HA 0.404 5.044 4.640 0.000 0.000 0.230 157 D C 1.123 177.434 176.300 0.019 0.000 1.154 157 D CA -0.283 53.702 54.000 -0.026 0.000 0.859 157 D CB 0.501 41.272 40.800 -0.048 0.000 1.045 157 D HN 0.487 nan 8.370 nan 0.000 0.495 158 E N 1.557 121.779 120.200 0.035 0.000 2.474 158 E HA 0.046 4.396 4.350 0.000 0.000 0.195 158 E C 0.745 177.389 176.600 0.072 0.000 1.039 158 E CA 0.166 56.594 56.400 0.046 0.000 0.881 158 E CB 0.765 30.481 29.700 0.026 0.000 0.970 158 E HN 0.381 nan 8.360 nan 0.000 0.486 159 T N 0.385 115.001 114.554 0.104 0.000 3.071 159 T HA 0.042 4.392 4.350 0.000 0.000 0.239 159 T C 0.333 175.123 174.700 0.150 0.000 0.997 159 T CA -0.342 61.823 62.100 0.109 0.000 1.134 159 T CB -0.066 68.865 68.868 0.105 0.000 0.928 159 T HN 0.107 nan 8.240 nan 0.000 0.453 160 F N 5.186 125.162 119.950 0.044 0.000 2.629 160 F HA 0.155 4.682 4.527 0.000 0.000 0.377 160 F C 0.573 176.400 175.800 0.045 0.000 1.101 160 F CA -0.337 57.697 58.000 0.056 0.000 1.301 160 F CB 0.392 39.428 39.000 0.061 0.000 1.062 160 F HN 0.062 nan 8.300 nan 0.000 0.583 161 R N 6.140 126.336 120.500 -0.507 0.000 2.564 161 R HA 0.666 5.006 4.340 0.000 0.000 0.284 161 R C -2.362 173.574 176.300 -0.607 0.000 1.031 161 R CA -1.210 54.685 56.100 -0.342 0.000 0.904 161 R CB 1.431 31.653 30.300 -0.130 0.000 1.199 161 R HN 0.651 nan 8.270 nan 0.000 0.443 162 L N 2.520 123.561 121.223 -0.302 0.000 2.313 162 L HA 0.410 4.750 4.340 0.000 0.000 0.283 162 L C -0.258 176.591 176.870 -0.035 0.000 1.013 162 L CA 0.141 54.890 54.840 -0.152 0.000 0.816 162 L CB 1.694 43.799 42.059 0.075 0.000 1.236 162 L HN 0.821 nan 8.230 nan 0.000 0.419 163 D N 3.174 123.545 120.400 -0.048 0.000 2.469 163 D HA 0.183 4.823 4.640 0.000 0.000 0.240 163 D C 0.234 176.530 176.300 -0.006 0.000 1.087 163 D CA 0.221 54.208 54.000 -0.023 0.000 0.876 163 D CB 1.073 41.848 40.800 -0.041 0.000 1.160 163 D HN 0.428 nan 8.370 nan 0.000 0.497 164 R N 0.495 120.990 120.500 -0.008 0.000 2.888 164 R HA 0.409 4.749 4.340 0.000 0.000 0.264 164 R C 0.022 176.330 176.300 0.014 0.000 1.045 164 R CA -0.524 55.577 56.100 0.002 0.000 0.962 164 R CB 1.902 32.199 30.300 -0.006 0.000 1.210 164 R HN -0.059 nan 8.270 nan 0.000 0.479 165 T N -1.661 112.904 114.554 0.018 0.000 2.810 165 T HA 0.276 4.626 4.350 0.000 0.000 0.277 165 T C 0.126 174.840 174.700 0.023 0.000 0.973 165 T CA -0.950 61.165 62.100 0.024 0.000 0.949 165 T CB 0.734 69.616 68.868 0.023 0.000 1.075 165 T HN 0.243 nan 8.240 nan 0.000 0.537 166 E N 2.106 122.323 120.200 0.029 0.000 2.354 166 E HA 0.193 4.543 4.350 0.000 0.000 0.269 166 E C -1.566 175.052 176.600 0.029 0.000 1.036 166 E CA -2.050 54.370 56.400 0.032 0.000 0.876 166 E CB 1.113 30.839 29.700 0.044 0.000 1.009 166 E HN 0.517 nan 8.360 nan 0.000 0.416 167 P HA -0.002 nan 4.420 nan 0.000 0.261 167 P C 0.995 178.307 177.300 0.019 0.000 1.268 167 P CA 0.493 63.610 63.100 0.029 0.000 0.833 167 P CB 0.170 31.890 31.700 0.032 0.000 1.231 168 T N -1.158 113.405 114.554 0.015 0.000 3.007 168 T HA -0.115 4.235 4.350 0.000 0.000 0.270 168 T C 1.693 176.394 174.700 0.002 0.000 1.107 168 T CA 0.796 62.902 62.100 0.010 0.000 1.118 168 T CB -1.296 67.577 68.868 0.007 0.000 0.889 168 T HN 0.074 nan 8.240 nan 0.000 0.506 169 L N -0.032 121.191 121.223 0.001 0.000 2.450 169 L HA 0.240 4.580 4.340 0.000 0.000 0.224 169 L C 1.387 178.247 176.870 -0.017 0.000 1.149 169 L CA 1.187 56.020 54.840 -0.013 0.000 0.816 169 L CB -1.066 40.987 42.059 -0.010 0.000 0.932 169 L HN 0.105 nan 8.230 nan 0.000 0.449 170 N N -0.014 118.684 118.700 -0.004 0.000 2.268 170 N HA -0.000 4.740 4.740 0.000 0.000 0.204 170 N C 1.411 176.932 175.510 0.018 0.000 1.124 170 N CA 0.921 53.971 53.050 -0.001 0.000 0.838 170 N CB 0.057 38.545 38.487 0.002 0.000 0.994 170 N HN 0.655 nan 8.380 nan 0.000 0.489 171 T N -1.294 113.272 114.554 0.020 0.000 2.833 171 T HA -0.039 4.311 4.350 0.000 0.000 0.269 171 T C 1.302 176.060 174.700 0.096 0.000 1.054 171 T CA 0.914 63.048 62.100 0.056 0.000 1.135 171 T CB -0.229 68.663 68.868 0.040 0.000 0.869 171 T HN 0.230 nan 8.240 nan 0.000 0.466 172 A N 0.791 123.620 122.820 0.015 0.000 2.783 172 A HA -0.133 4.187 4.320 0.000 0.000 0.292 172 A C 0.344 177.806 177.584 -0.203 0.000 1.495 172 A CA 0.625 52.638 52.037 -0.040 0.000 0.787 172 A CB -2.736 16.285 19.000 0.035 0.000 1.017 172 A HN 0.750 nan 8.150 nan 0.000 0.516 173 I N 0.663 121.112 120.570 -0.203 0.000 2.533 173 I HA 0.193 4.363 4.170 0.000 0.000 0.284 173 I C -1.683 174.181 176.117 -0.421 0.000 1.109 173 I CA -1.738 59.343 61.300 -0.364 0.000 1.412 173 I CB 0.486 38.403 38.000 -0.138 0.000 1.396 173 I HN 0.131 nan 8.210 nan 0.000 0.543 174 P HA 0.034 nan 4.420 nan 0.000 0.264 174 P C 0.847 177.997 177.300 -0.249 0.000 1.193 174 P CA 0.625 63.489 63.100 -0.395 0.000 0.763 174 P CB 0.610 32.084 31.700 -0.377 0.000 0.810 175 G N 2.112 110.784 108.800 -0.213 0.000 2.225 175 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 175 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 175 G C 0.158 174.977 174.900 -0.134 0.000 0.988 175 G CA 0.033 45.038 45.100 -0.157 0.000 0.625 175 G HN 0.641 nan 8.290 nan 0.000 0.527 176 D N 1.470 121.783 120.400 -0.145 0.000 2.325 176 D HA 0.436 5.077 4.640 0.000 0.000 0.251 176 D C -0.203 176.029 176.300 -0.113 0.000 1.196 176 D CA -1.637 52.295 54.000 -0.114 0.000 0.866 176 D CB 1.439 42.173 40.800 -0.111 0.000 1.101 176 D HN 0.199 nan 8.370 nan 0.000 0.476 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.094 177.339 177.300 -0.093 0.000 1.177 177 P CA 0.061 63.107 63.100 -0.089 0.000 0.773 177 P CB 0.411 32.069 31.700 -0.070 0.000 0.878 178 R N 1.776 122.224 120.500 -0.087 0.000 2.570 178 R HA 0.029 4.369 4.340 0.000 0.000 0.277 178 R C 0.248 176.479 176.300 -0.116 0.000 1.039 178 R CA 0.200 56.246 56.100 -0.090 0.000 1.065 178 R CB -0.350 29.909 30.300 -0.067 0.000 0.964 178 R HN 0.123 nan 8.270 nan 0.000 0.428 179 D N 0.407 120.715 120.400 -0.152 0.000 2.723 179 D HA -0.153 4.487 4.640 0.000 0.000 0.236 179 D C -0.244 175.933 176.300 -0.206 0.000 1.138 179 D CA 1.704 55.587 54.000 -0.194 0.000 0.676 179 D CB -1.061 39.665 40.800 -0.123 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.797 110.631 114.554 -0.211 0.000 2.930 180 T HA 0.747 5.097 4.350 0.000 0.000 0.290 180 T C 0.000 174.627 174.700 -0.123 0.000 1.052 180 T CA -0.471 61.544 62.100 -0.143 0.000 1.017 180 T CB 3.555 72.367 68.868 -0.093 0.000 1.137 180 T HN 0.039 nan 8.240 nan 0.000 0.511 181 T N 0.049 114.623 114.554 0.032 0.000 2.671 181 T HA 0.708 5.058 4.350 0.000 0.000 0.300 181 T C -0.900 173.959 174.700 0.266 0.000 1.238 181 T CA -0.259 61.929 62.100 0.146 0.000 1.020 181 T CB 1.402 70.415 68.868 0.241 0.000 1.503 181 T HN 1.213 nan 8.240 nan 0.000 0.497 182 T N 0.479 115.184 114.554 0.252 0.000 2.929 182 T HA 0.552 4.902 4.350 0.000 0.000 0.284 182 T C -2.081 172.758 174.700 0.231 0.000 1.014 182 T CA -1.706 60.561 62.100 0.279 0.000 1.051 182 T CB 1.247 70.219 68.868 0.174 0.000 1.028 182 T HN 0.266 nan 8.240 nan 0.000 0.485 183 P HA -0.115 nan 4.420 nan 0.000 0.216 183 P C 1.688 178.971 177.300 -0.028 0.000 1.153 183 P CA 0.916 63.977 63.100 -0.065 0.000 0.858 183 P CB 0.069 31.706 31.700 -0.107 0.000 0.789 184 R N -0.155 120.362 120.500 0.028 0.000 2.083 184 R HA -0.151 4.189 4.340 0.000 0.000 0.237 184 R C 2.087 178.402 176.300 0.024 0.000 1.137 184 R CA 1.951 58.062 56.100 0.019 0.000 0.951 184 R CB -0.925 29.394 30.300 0.031 0.000 0.851 184 R HN 0.079 nan 8.270 nan 0.000 0.434 185 A N 0.587 123.442 122.820 0.058 0.000 1.902 185 A HA -0.189 4.131 4.320 0.000 0.000 0.217 185 A C 2.064 179.690 177.584 0.069 0.000 1.181 185 A CA 1.506 53.584 52.037 0.069 0.000 0.623 185 A CB -0.435 18.628 19.000 0.105 0.000 0.818 185 A HN 0.403 nan 8.150 nan 0.000 0.443 186 M N 0.019 119.670 119.600 0.084 0.000 2.175 186 M HA 0.056 4.536 4.480 0.000 0.000 0.264 186 M C 2.145 178.448 176.300 0.005 0.000 1.063 186 M CA 1.439 56.787 55.300 0.080 0.000 1.119 186 M CB -0.630 32.033 32.600 0.106 0.000 1.377 186 M HN 0.382 nan 8.290 nan 0.000 0.415 187 A N -0.781 122.016 122.820 -0.037 0.000 1.902 187 A HA -0.215 4.106 4.320 0.000 0.000 0.217 187 A C 2.068 179.629 177.584 -0.039 0.000 1.181 187 A CA 1.931 53.934 52.037 -0.056 0.000 0.623 187 A CB -0.880 18.077 19.000 -0.071 0.000 0.818 187 A HN 0.569 nan 8.150 nan 0.000 0.443 188 Q N -0.195 119.591 119.800 -0.023 0.000 2.050 188 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 188 Q C 2.013 177.998 176.000 -0.025 0.000 0.980 188 Q CA 2.726 58.516 55.803 -0.023 0.000 0.840 188 Q CB -1.078 27.653 28.738 -0.012 0.000 0.898 188 Q HN 0.538 nan 8.270 nan 0.000 0.424 189 T N 0.942 115.487 114.554 -0.015 0.000 2.708 189 T HA -0.138 4.212 4.350 0.000 0.000 0.266 189 T C 1.593 176.284 174.700 -0.014 0.000 1.037 189 T CA 1.273 63.359 62.100 -0.024 0.000 1.146 189 T CB -0.426 68.429 68.868 -0.022 0.000 0.865 189 T HN 0.254 nan 8.240 nan 0.000 0.435 190 L N 1.306 122.525 121.223 -0.007 0.000 2.083 190 L HA 0.017 4.357 4.340 0.000 0.000 0.209 190 L C 2.508 179.360 176.870 -0.030 0.000 1.083 190 L CA 1.681 56.518 54.840 -0.005 0.000 0.752 190 L CB -0.534 41.518 42.059 -0.011 0.000 0.899 190 L HN 0.092 nan 8.230 nan 0.000 0.433 191 R N -0.869 119.601 120.500 -0.050 0.000 2.083 191 R HA -0.216 4.124 4.340 0.000 0.000 0.237 191 R C 2.258 178.520 176.300 -0.062 0.000 1.137 191 R CA 2.102 58.160 56.100 -0.069 0.000 0.951 191 R CB -0.276 29.982 30.300 -0.071 0.000 0.851 191 R HN 0.533 nan 8.270 nan 0.000 0.434 192 Q N 0.127 119.897 119.800 -0.049 0.000 2.135 192 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 192 Q C 2.251 178.228 176.000 -0.039 0.000 0.981 192 Q CA 1.621 57.394 55.803 -0.050 0.000 0.856 192 Q CB -0.057 28.657 28.738 -0.040 0.000 0.902 192 Q HN 0.406 nan 8.270 nan 0.000 0.425 193 L N -0.175 121.044 121.223 -0.005 0.000 2.109 193 L HA -0.114 4.226 4.340 0.000 0.000 0.207 193 L C 2.505 179.390 176.870 0.025 0.000 1.086 193 L CA 1.561 56.423 54.840 0.038 0.000 0.760 193 L CB -0.407 41.698 42.059 0.078 0.000 0.910 193 L HN 0.391 nan 8.230 nan 0.000 0.437 194 T N -4.172 110.388 114.554 0.010 0.000 3.023 194 T HA 0.167 4.517 4.350 0.000 0.000 0.249 194 T C 1.502 176.214 174.700 0.020 0.000 1.050 194 T CA 0.134 62.255 62.100 0.036 0.000 1.088 194 T CB 0.201 69.101 68.868 0.052 0.000 0.946 194 T HN 0.174 nan 8.240 nan 0.000 0.480 195 L N -0.193 121.002 121.223 -0.047 0.000 2.840 195 L HA 0.512 4.852 4.340 0.000 0.000 0.249 195 L C 1.693 178.445 176.870 -0.197 0.000 1.119 195 L CA -0.062 54.735 54.840 -0.072 0.000 0.930 195 L CB 0.267 42.278 42.059 -0.080 0.000 1.295 195 L HN 0.397 nan 8.230 nan 0.000 0.534 196 G N -1.163 107.487 108.800 -0.251 0.000 2.945 196 G HA2 0.231 4.191 3.960 0.000 0.000 0.156 196 G HA3 0.231 4.191 3.960 0.000 0.000 0.156 196 G C -0.462 174.027 174.900 -0.686 0.000 1.375 196 G CA -0.209 44.602 45.100 -0.482 0.000 1.039 196 G HN 0.308 nan 8.290 nan 0.000 0.586 197 H N -0.731 118.347 119.070 0.014 0.000 2.575 197 H HA 0.456 5.012 4.556 0.000 0.000 0.256 197 H C 1.577 176.917 175.328 0.021 0.000 1.162 197 H CA 0.171 56.229 56.048 0.017 0.000 0.969 197 H CB 0.998 30.766 29.762 0.010 0.000 1.796 197 H HN 0.429 nan 8.280 nan 0.000 0.607 198 A N 0.505 123.362 122.820 0.062 0.000 2.015 198 A HA 0.055 4.375 4.320 0.000 0.000 0.219 198 A C 0.694 178.351 177.584 0.122 0.000 1.163 198 A CA 0.889 52.965 52.037 0.064 0.000 0.646 198 A CB 0.044 19.061 19.000 0.028 0.000 0.806 198 A HN 0.293 nan 8.150 nan 0.000 0.448 199 L N -1.748 119.542 121.223 0.111 0.000 2.319 199 L HA 0.588 4.928 4.340 0.000 0.000 0.267 199 L C 0.897 177.819 176.870 0.087 0.000 1.011 199 L CA -0.983 53.923 54.840 0.109 0.000 0.818 199 L CB 1.591 43.705 42.059 0.091 0.000 1.316 199 L HN 0.234 nan 8.230 nan 0.000 0.432 200 G N -0.092 108.751 108.800 0.070 0.000 2.614 200 G HA2 0.043 4.003 3.960 0.000 0.000 0.239 200 G HA3 0.043 4.003 3.960 0.000 0.000 0.239 200 G C 0.642 175.567 174.900 0.042 0.000 1.240 200 G CA -0.080 45.054 45.100 0.057 0.000 0.842 200 G HN 0.794 nan 8.290 nan 0.000 0.584 201 E N 0.114 120.339 120.200 0.042 0.000 2.058 201 E HA -0.153 4.197 4.350 0.000 0.000 0.194 201 E C 2.514 179.109 176.600 -0.009 0.000 0.997 201 E CA 2.270 58.687 56.400 0.027 0.000 0.801 201 E CB -0.616 29.103 29.700 0.032 0.000 0.746 201 E HN 0.431 nan 8.360 nan 0.000 0.450 202 T N 0.414 114.956 114.554 -0.020 0.000 2.746 202 T HA -0.161 4.189 4.350 0.000 0.000 0.267 202 T C 1.704 176.356 174.700 -0.080 0.000 1.039 202 T CA 1.610 63.680 62.100 -0.051 0.000 1.142 202 T CB -0.238 68.603 68.868 -0.046 0.000 0.866 202 T HN 0.198 nan 8.240 nan 0.000 0.444 203 Q N 0.508 120.276 119.800 -0.053 0.000 2.083 203 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 203 Q C 2.360 178.325 176.000 -0.060 0.000 0.969 203 Q CA 0.958 56.723 55.803 -0.063 0.000 0.838 203 Q CB -0.254 28.475 28.738 -0.014 0.000 0.900 203 Q HN 0.357 nan 8.270 nan 0.000 0.436 204 R N 0.268 120.755 120.500 -0.023 0.000 2.083 204 R HA -0.157 4.183 4.340 0.000 0.000 0.237 204 R C 2.007 178.285 176.300 -0.037 0.000 1.137 204 R CA 1.539 57.633 56.100 -0.010 0.000 0.951 204 R CB -0.371 29.928 30.300 -0.000 0.000 0.851 204 R HN 0.301 nan 8.270 nan 0.000 0.434 205 A N 0.625 123.407 122.820 -0.064 0.000 1.908 205 A HA -0.249 4.071 4.320 0.000 0.000 0.218 205 A C 2.072 179.551 177.584 -0.176 0.000 1.181 205 A CA 1.697 53.677 52.037 -0.094 0.000 0.627 205 A CB -0.598 18.345 19.000 -0.094 0.000 0.818 205 A HN 0.473 nan 8.150 nan 0.000 0.445 206 Q N -0.608 119.032 119.800 -0.267 0.000 2.084 206 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 206 Q C 1.850 177.505 176.000 -0.575 0.000 0.978 206 Q CA 1.790 57.263 55.803 -0.549 0.000 0.844 206 Q CB -0.524 27.806 28.738 -0.680 0.000 0.898 206 Q HN 0.520 nan 8.270 nan 0.000 0.426 207 L N -0.661 120.424 121.223 -0.230 0.000 2.017 207 L HA -0.103 4.237 4.340 0.000 0.000 0.208 207 L C 2.097 179.026 176.870 0.098 0.000 1.073 207 L CA 1.560 56.432 54.840 0.055 0.000 0.745 207 L CB -0.750 41.377 42.059 0.113 0.000 0.894 207 L HN 0.159 nan 8.230 nan 0.000 0.432 208 V N -0.709 119.230 119.914 0.043 0.000 2.343 208 V HA -0.297 3.823 4.120 0.000 0.000 0.247 208 V C 2.485 178.613 176.094 0.056 0.000 1.051 208 V CA 2.185 64.546 62.300 0.103 0.000 1.036 208 V CB -1.021 30.870 31.823 0.115 0.000 0.654 208 V HN 0.548 nan 8.190 nan 0.000 0.451 209 T N -1.177 113.344 114.554 -0.056 0.000 2.684 209 T HA -0.233 4.117 4.350 0.000 0.000 0.267 209 T C 1.580 176.324 174.700 0.074 0.000 1.036 209 T CA 1.797 63.857 62.100 -0.067 0.000 1.148 209 T CB -0.331 68.422 68.868 -0.192 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.307 122.625 121.300 0.029 0.000 2.355 210 W HA 0.088 4.748 4.660 0.000 0.000 0.309 210 W C 2.158 178.698 176.519 0.034 0.000 1.206 210 W CA 0.273 57.638 57.345 0.033 0.000 1.284 210 W CB -1.356 28.126 29.460 0.037 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.157 121.552 121.223 0.287 0.000 2.083 211 L HA -0.209 4.131 4.340 0.000 0.000 0.209 211 L C 2.315 179.279 176.870 0.156 0.000 1.083 211 L CA 1.421 56.378 54.840 0.196 0.000 0.752 211 L CB -0.821 41.353 42.059 0.191 0.000 0.899 211 L HN -0.099 nan 8.230 nan 0.000 0.433 212 K N -0.157 120.333 120.400 0.150 0.000 2.362 212 K HA -0.047 4.273 4.320 0.000 0.000 0.200 212 K C 1.725 178.372 176.600 0.079 0.000 1.046 212 K CA 0.925 57.279 56.287 0.111 0.000 0.952 212 K CB -0.168 32.365 32.500 0.056 0.000 0.753 212 K HN 0.360 nan 8.250 nan 0.000 0.466 213 G N 0.957 109.812 108.800 0.093 0.000 3.233 213 G HA2 -0.093 3.867 3.960 0.000 0.000 0.227 213 G HA3 -0.093 3.867 3.960 0.000 0.000 0.227 213 G C 0.106 175.011 174.900 0.008 0.000 1.175 213 G CA -0.423 44.716 45.100 0.065 0.000 0.781 213 G HN 0.144 nan 8.290 nan 0.000 0.542 214 N N 1.000 119.708 118.700 0.013 0.000 2.407 214 N HA 0.021 4.761 4.740 0.000 0.000 0.250 214 N C 1.736 177.186 175.510 -0.099 0.000 1.236 214 N CA 1.002 54.022 53.050 -0.050 0.000 0.879 214 N CB 1.116 39.604 38.487 0.002 0.000 1.088 214 N HN 0.063 nan 8.380 nan 0.000 0.450 215 T N -1.996 112.435 114.554 -0.205 0.000 3.044 215 T HA -0.012 4.338 4.350 0.000 0.000 0.250 215 T C 1.291 175.944 174.700 -0.078 0.000 1.081 215 T CA 0.849 62.844 62.100 -0.175 0.000 1.040 215 T CB -0.443 68.233 68.868 -0.321 0.000 0.962 215 T HN 0.562 nan 8.240 nan 0.000 0.506 216 T N -2.130 112.390 114.554 -0.056 0.000 3.069 216 T HA 0.398 4.748 4.350 0.000 0.000 0.252 216 T C 1.780 176.480 174.700 0.001 0.000 1.053 216 T CA 0.315 62.408 62.100 -0.011 0.000 0.964 216 T CB 0.040 68.909 68.868 0.002 0.000 1.005 216 T HN 0.363 nan 8.240 nan 0.000 0.532 217 G N 0.279 109.080 108.800 0.002 0.000 3.126 217 G HA2 0.467 4.427 3.960 0.000 0.000 0.224 217 G HA3 0.467 4.427 3.960 0.000 0.000 0.224 217 G C 1.456 176.362 174.900 0.011 0.000 1.142 217 G CA 0.248 45.355 45.100 0.013 0.000 0.759 217 G HN 0.576 nan 8.290 nan 0.000 0.550 218 A N 0.699 123.523 122.820 0.007 0.000 2.121 218 A HA 0.412 4.732 4.320 0.000 0.000 0.218 218 A C 2.362 179.944 177.584 -0.004 0.000 1.154 218 A CA 1.754 53.794 52.037 0.004 0.000 0.679 218 A CB -0.136 18.866 19.000 0.005 0.000 0.795 218 A HN 0.612 nan 8.150 nan 0.000 0.458 219 A N -1.315 121.503 122.820 -0.004 0.000 2.308 219 A HA 0.463 4.783 4.320 0.000 0.000 0.217 219 A C 1.582 179.156 177.584 -0.017 0.000 1.216 219 A CA 0.827 52.857 52.037 -0.011 0.000 0.864 219 A CB -0.015 18.981 19.000 -0.007 0.000 0.902 219 A HN 0.382 nan 8.150 nan 0.000 0.499 220 S N -0.741 114.953 115.700 -0.010 0.000 3.884 220 S HA 0.349 4.819 4.470 0.000 0.000 0.212 220 S C 1.458 176.046 174.600 -0.021 0.000 1.037 220 S CA -0.108 58.085 58.200 -0.012 0.000 1.611 220 S CB -0.420 62.784 63.200 0.006 0.000 0.898 220 S HN 0.278 nan 8.310 nan 0.000 0.672 221 I N 1.656 122.218 120.570 -0.013 0.000 2.145 221 I HA -0.276 3.894 4.170 0.000 0.000 0.244 221 I C 2.570 178.677 176.117 -0.016 0.000 1.075 221 I CA 1.563 62.852 61.300 -0.019 0.000 1.332 221 I CB -0.312 37.684 38.000 -0.007 0.000 1.033 221 I HN 0.353 nan 8.210 nan 0.000 0.410 222 R N 0.371 120.872 120.500 0.001 0.000 2.189 222 R HA -0.070 4.270 4.340 0.000 0.000 0.223 222 R C 2.306 178.590 176.300 -0.027 0.000 1.092 222 R CA 1.073 57.176 56.100 0.006 0.000 0.989 222 R CB -0.372 29.948 30.300 0.034 0.000 0.876 222 R HN 0.382 nan 8.270 nan 0.000 0.457 223 A N 0.480 123.280 122.820 -0.034 0.000 2.070 223 A HA -0.050 4.270 4.320 0.000 0.000 0.220 223 A C 2.041 179.578 177.584 -0.078 0.000 1.159 223 A CA 1.529 53.536 52.037 -0.050 0.000 0.656 223 A CB -0.465 18.509 19.000 -0.043 0.000 0.800 223 A HN 0.437 nan 8.150 nan 0.000 0.453 224 G N -1.134 107.614 108.800 -0.087 0.000 3.042 224 G HA2 0.420 4.380 3.960 0.000 0.000 0.212 224 G HA3 0.420 4.380 3.960 0.000 0.000 0.212 224 G C 0.326 175.120 174.900 -0.178 0.000 1.166 224 G CA -0.238 44.793 45.100 -0.116 0.000 0.767 224 G HN 0.359 nan 8.290 nan 0.000 0.546 225 L N 0.491 121.592 121.223 -0.203 0.000 2.334 225 L HA 0.403 4.743 4.340 0.000 0.000 0.272 225 L C -2.233 174.340 176.870 -0.495 0.000 1.020 225 L CA -2.279 52.327 54.840 -0.389 0.000 0.812 225 L CB 1.759 43.686 42.059 -0.220 0.000 1.264 225 L HN -0.188 nan 8.230 nan 0.000 0.439 226 P HA -0.033 nan 4.420 nan 0.000 0.264 226 P C 0.738 177.792 177.300 -0.410 0.000 1.183 226 P CA 0.046 62.727 63.100 -0.699 0.000 0.763 226 P CB 0.527 31.579 31.700 -1.080 0.000 0.807 227 T N -1.379 113.063 114.554 -0.186 0.000 2.929 227 T HA -0.163 4.187 4.350 0.000 0.000 0.271 227 T C 1.617 176.337 174.700 0.033 0.000 1.085 227 T CA 1.415 63.480 62.100 -0.058 0.000 1.125 227 T CB -0.878 67.967 68.868 -0.038 0.000 0.874 227 T HN 0.427 nan 8.240 nan 0.000 0.494 228 S N -0.763 114.979 115.700 0.069 0.000 2.453 228 S HA 0.022 4.492 4.470 0.000 0.000 0.231 228 S C 0.438 175.242 174.600 0.340 0.000 1.005 228 S CA -0.467 57.844 58.200 0.186 0.000 0.949 228 S CB -0.722 62.601 63.200 0.205 0.000 0.774 228 S HN 0.579 nan 8.310 nan 0.000 0.510 229 W N 3.316 124.641 121.300 0.042 0.000 2.126 229 W HA 0.527 5.187 4.660 0.000 0.000 0.346 229 W C 0.909 177.480 176.519 0.088 0.000 1.279 229 W CA -0.936 56.452 57.345 0.071 0.000 1.259 229 W CB -0.172 29.326 29.460 0.062 0.000 1.133 229 W HN 0.190 nan 8.180 nan 0.000 0.592 230 T N -0.849 113.918 114.554 0.355 0.000 2.932 230 T HA 0.933 5.283 4.350 0.000 0.000 0.289 230 T C -0.691 174.258 174.700 0.414 0.000 1.039 230 T CA -0.750 61.522 62.100 0.287 0.000 1.024 230 T CB 2.233 71.193 68.868 0.153 0.000 1.090 230 T HN 0.801 nan 8.240 nan 0.000 0.496 231 A N 0.257 123.290 122.820 0.354 0.000 2.608 231 A HA 0.896 5.216 4.320 0.000 0.000 0.292 231 A C -0.330 177.441 177.584 0.312 0.000 1.066 231 A CA -0.576 51.686 52.037 0.375 0.000 0.676 231 A CB 1.238 20.376 19.000 0.230 0.000 1.277 231 A HN 1.479 nan 8.150 nan 0.000 0.413 232 G N 0.218 109.209 108.800 0.319 0.000 2.481 232 G HA2 0.733 4.693 3.960 0.000 0.000 0.315 232 G HA3 0.733 4.693 3.960 0.000 0.000 0.315 232 G C -1.425 173.558 174.900 0.139 0.000 1.231 232 G CA 0.091 45.322 45.100 0.218 0.000 0.968 232 G HN 1.118 nan 8.290 nan 0.000 0.482 233 D N -0.565 119.899 120.400 0.107 0.000 2.622 233 D HA 0.498 5.138 4.640 0.000 0.000 0.255 233 D C -1.468 174.876 176.300 0.074 0.000 1.246 233 D CA -0.820 53.226 54.000 0.077 0.000 0.795 233 D CB 2.552 43.387 40.800 0.059 0.000 1.369 233 D HN 0.332 nan 8.370 nan 0.000 0.425 234 K N 0.711 121.154 120.400 0.072 0.000 2.507 234 K HA 0.404 4.724 4.320 0.000 0.000 0.252 234 K C -0.622 176.024 176.600 0.078 0.000 0.943 234 K CA -0.323 56.009 56.287 0.074 0.000 0.808 234 K CB 1.451 34.006 32.500 0.091 0.000 1.142 234 K HN 0.586 nan 8.250 nan 0.000 0.426 235 T N -0.014 114.576 114.554 0.060 0.000 2.847 235 T HA 0.823 5.173 4.350 0.000 0.000 0.279 235 T C 0.391 175.128 174.700 0.062 0.000 0.984 235 T CA -0.513 61.623 62.100 0.060 0.000 0.988 235 T CB 1.471 70.359 68.868 0.033 0.000 1.040 235 T HN 0.586 nan 8.240 nan 0.000 0.528 236 G N -0.339 108.497 108.800 0.059 0.000 2.720 236 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 236 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 236 G C -1.050 173.861 174.900 0.018 0.000 1.437 236 G CA -0.508 44.611 45.100 0.032 0.000 0.886 236 G HN 1.318 nan 8.290 nan 0.000 0.509 237 S N -0.829 114.864 115.700 -0.011 0.000 2.570 237 S HA 0.962 5.432 4.470 0.000 0.000 0.270 237 S C -0.193 174.397 174.600 -0.016 0.000 1.149 237 S CA -0.063 58.134 58.200 -0.006 0.000 0.837 237 S CB 1.947 65.136 63.200 -0.019 0.000 1.124 237 S HN 2.256 nan 8.310 nan 0.000 0.465 241 Y N 0.683 120.959 120.300 -0.041 0.000 3.825 241 Y HA -0.120 4.430 4.550 0.000 0.000 0.221 241 Y C 1.291 177.152 175.900 -0.066 0.000 1.195 241 Y CA 1.378 59.444 58.100 -0.057 0.000 1.699 241 Y CB -1.690 36.725 38.460 -0.074 0.000 1.531 241 Y HN 0.836 nan 8.280 nan 0.000 0.640 242 G N 0.065 108.884 108.800 0.031 0.000 2.321 242 G HA2 -0.331 3.629 3.960 0.000 0.000 0.287 242 G HA3 -0.331 3.629 3.960 0.000 0.000 0.287 242 G C 0.205 175.140 174.900 0.059 0.000 1.018 242 G CA 0.526 45.651 45.100 0.042 0.000 0.855 242 G HN 0.552 nan 8.290 nan 0.000 0.507 243 T N 1.276 115.862 114.554 0.054 0.000 2.853 243 T HA 0.475 4.826 4.350 0.000 0.000 0.298 243 T C 0.465 175.221 174.700 0.092 0.000 0.978 243 T CA 1.009 63.140 62.100 0.051 0.000 1.152 243 T CB 0.921 69.807 68.868 0.030 0.000 0.914 243 T HN 0.343 nan 8.240 nan 0.000 0.539 244 T N 5.359 120.015 114.554 0.170 0.000 2.949 244 T HA 0.463 4.813 4.350 0.000 0.000 0.300 244 T C -0.509 174.310 174.700 0.199 0.000 0.988 244 T CA -0.984 61.225 62.100 0.181 0.000 0.993 244 T CB 0.851 69.862 68.868 0.238 0.000 0.984 244 T HN 0.422 nan 8.240 nan 0.000 0.442 245 N N 1.922 120.712 118.700 0.151 0.000 2.321 245 N HA 0.753 5.493 4.740 0.000 0.000 0.290 245 N C -1.546 174.068 175.510 0.174 0.000 1.212 245 N CA -0.676 52.510 53.050 0.227 0.000 0.767 245 N CB 2.346 40.969 38.487 0.226 0.000 1.494 245 N HN 0.605 nan 8.380 nan 0.000 0.479 246 D N 0.243 120.750 120.400 0.178 0.000 2.836 246 D HA 0.441 5.081 4.640 0.000 0.000 0.215 246 D C -1.270 175.056 176.300 0.043 0.000 1.255 246 D CA -0.472 53.585 54.000 0.095 0.000 0.822 246 D CB 1.414 42.241 40.800 0.046 0.000 1.656 246 D HN 0.489 nan 8.370 nan 0.000 0.511 247 I N -0.186 120.411 120.570 0.045 0.000 2.545 247 I HA 0.979 5.149 4.170 0.000 0.000 0.292 247 I C -1.172 174.949 176.117 0.007 0.000 1.040 247 I CA -0.846 60.450 61.300 -0.008 0.000 1.068 247 I CB 2.022 40.029 38.000 0.011 0.000 1.251 247 I HN 0.404 nan 8.210 nan 0.000 0.424 248 A N 5.043 127.849 122.820 -0.024 0.000 2.515 248 A HA 0.759 5.079 4.320 0.000 0.000 0.298 248 A C -1.502 176.039 177.584 -0.071 0.000 1.059 248 A CA -0.727 51.301 52.037 -0.015 0.000 0.698 248 A CB 2.138 21.138 19.000 -0.000 0.000 1.289 248 A HN 0.807 nan 8.150 nan 0.000 0.404 249 V N 3.239 123.098 119.914 -0.093 0.000 2.459 249 V HA 0.747 4.867 4.120 0.000 0.000 0.295 249 V C -1.013 174.843 176.094 -0.398 0.000 1.029 249 V CA -0.538 61.581 62.300 -0.301 0.000 0.874 249 V CB 0.937 32.557 31.823 -0.340 0.000 0.985 249 V HN 0.672 nan 8.190 nan 0.000 0.438 250 I N 6.605 126.853 120.570 -0.538 0.000 2.498 250 I HA 0.435 4.606 4.170 0.000 0.000 0.290 250 I C -0.893 174.935 176.117 -0.482 0.000 1.032 250 I CA -0.400 60.742 61.300 -0.264 0.000 1.073 250 I CB 2.116 40.094 38.000 -0.038 0.000 1.251 250 I HN 0.539 nan 8.210 nan 0.000 0.426 251 W N 7.184 128.447 121.300 -0.062 0.000 2.322 251 W HA 0.342 5.002 4.660 0.000 0.000 0.321 251 W C -2.553 173.770 176.519 -0.326 0.000 0.991 251 W CA -1.597 55.654 57.345 -0.158 0.000 1.448 251 W CB 1.177 30.582 29.460 -0.092 0.000 1.239 251 W HN 0.159 nan 8.180 nan 0.000 0.399 255 G N 3.119 111.877 108.800 -0.069 0.000 2.153 255 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 255 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 255 G C -0.249 174.611 174.900 -0.066 0.000 0.994 255 G CA 0.990 46.061 45.100 -0.048 0.000 0.698 255 G HN 0.728 nan 8.290 nan 0.000 0.521 256 R N -1.493 118.942 120.500 -0.109 0.000 2.831 256 R HA 0.846 5.186 4.340 0.000 0.000 0.266 256 R C 0.245 176.482 176.300 -0.105 0.000 1.051 256 R CA -0.431 55.603 56.100 -0.110 0.000 0.943 256 R CB 0.571 30.784 30.300 -0.145 0.000 1.228 256 R HN 1.054 nan 8.270 nan 0.000 0.467 257 A N 1.784 124.547 122.820 -0.095 0.000 2.425 257 A HA 0.387 4.707 4.320 0.000 0.000 0.242 257 A C -2.005 175.472 177.584 -0.178 0.000 1.077 257 A CA -1.218 50.766 52.037 -0.089 0.000 0.781 257 A CB -0.404 18.552 19.000 -0.074 0.000 1.020 257 A HN 0.607 nan 8.150 nan 0.000 0.494 258 P HA 0.310 nan 4.420 nan 0.000 0.272 258 P C -0.849 176.234 177.300 -0.362 0.000 1.230 258 P CA 0.141 62.955 63.100 -0.477 0.000 0.788 258 P CB 0.463 31.677 31.700 -0.810 0.000 0.949 259 L N 0.614 121.606 121.223 -0.386 0.000 2.330 259 L HA 0.594 4.934 4.340 0.000 0.000 0.271 259 L C -0.122 176.588 176.870 -0.267 0.000 1.013 259 L CA -1.281 53.409 54.840 -0.251 0.000 0.816 259 L CB 1.908 43.869 42.059 -0.163 0.000 1.287 259 L HN 0.053 nan 8.230 nan 0.000 0.435 260 V N 2.954 122.758 119.914 -0.183 0.000 2.448 260 V HA 0.515 4.635 4.120 0.000 0.000 0.295 260 V C -0.707 175.320 176.094 -0.112 0.000 1.025 260 V CA -0.500 61.706 62.300 -0.157 0.000 0.859 260 V CB 2.063 33.806 31.823 -0.135 0.000 0.988 260 V HN 0.449 nan 8.190 nan 0.000 0.431 261 L N 6.081 127.243 121.223 -0.102 0.000 2.438 261 L HA 0.763 5.103 4.340 0.000 0.000 0.270 261 L C -0.903 175.896 176.870 -0.119 0.000 0.972 261 L CA -0.142 54.643 54.840 -0.092 0.000 0.831 261 L CB 2.125 44.148 42.059 -0.060 0.000 1.273 261 L HN 0.426 nan 8.230 nan 0.000 0.405 262 V N 3.188 122.999 119.914 -0.171 0.000 2.448 262 V HA 0.706 4.826 4.120 0.000 0.000 0.295 262 V C -0.238 175.668 176.094 -0.314 0.000 1.025 262 V CA -0.247 61.872 62.300 -0.301 0.000 0.859 262 V CB 1.985 33.549 31.823 -0.432 0.000 0.988 262 V HN 0.860 nan 8.190 nan 0.000 0.431 263 T N 1.812 116.194 114.554 -0.287 0.000 2.864 263 T HA 0.669 5.019 4.350 0.000 0.000 0.299 263 T C -1.205 173.454 174.700 -0.067 0.000 1.011 263 T CA -0.595 61.397 62.100 -0.179 0.000 0.975 263 T CB 0.761 69.581 68.868 -0.081 0.000 0.962 263 T HN 0.274 nan 8.240 nan 0.000 0.448 264 Y N 2.462 122.618 120.300 -0.239 0.000 2.409 264 Y HA 0.798 5.348 4.550 0.000 0.000 0.339 264 Y C -0.691 175.127 175.900 -0.137 0.000 1.033 264 Y CA -2.386 55.533 58.100 -0.300 0.000 1.094 264 Y CB 1.916 39.939 38.460 -0.729 0.000 1.210 264 Y HN 0.816 nan 8.280 nan 0.000 0.456 265 F N 1.441 121.437 119.950 0.076 0.000 2.588 265 F HA 0.585 5.112 4.527 0.000 0.000 0.314 265 F C -0.913 174.999 175.800 0.187 0.000 1.134 265 F CA -0.414 57.670 58.000 0.140 0.000 0.961 265 F CB 1.972 41.022 39.000 0.083 0.000 1.239 265 F HN 0.399 nan 8.300 nan 0.000 0.448 266 T N 4.660 118.932 114.554 -0.471 0.000 2.883 266 T HA 0.572 4.922 4.350 0.000 0.000 0.301 266 T C -1.493 172.880 174.700 -0.546 0.000 1.158 266 T CA -0.353 61.521 62.100 -0.377 0.000 1.007 266 T CB 1.821 70.644 68.868 -0.075 0.000 1.186 266 T HN 0.747 nan 8.240 nan 0.000 0.499 267 Q N 1.802 121.438 119.800 -0.274 0.000 2.458 267 Q HA 0.402 4.742 4.340 0.000 0.000 0.282 267 Q C -1.864 174.157 176.000 0.035 0.000 1.106 267 Q CA -2.201 53.502 55.803 -0.168 0.000 0.814 267 Q CB 2.049 30.721 28.738 -0.110 0.000 1.425 267 Q HN 0.332 nan 8.270 nan 0.000 0.437 268 P HA -0.108 nan 4.420 nan 0.000 0.221 268 P C -0.407 177.009 177.300 0.193 0.000 1.150 268 P CA 1.127 64.290 63.100 0.105 0.000 0.800 268 P CB 0.421 32.152 31.700 0.052 0.000 0.787 269 Q N -0.180 119.672 119.800 0.087 0.000 2.257 269 Q HA 0.128 4.468 4.340 0.000 0.000 0.255 269 Q C 1.054 176.870 176.000 -0.307 0.000 0.920 269 Q CA -0.145 55.630 55.803 -0.045 0.000 0.927 269 Q CB 1.441 30.151 28.738 -0.046 0.000 1.229 269 Q HN 0.197 nan 8.270 nan 0.000 0.433 270 Q N 2.998 122.390 119.800 -0.680 0.000 2.152 270 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 270 Q C 0.751 176.429 176.000 -0.538 0.000 0.985 270 Q CA 2.146 57.233 55.803 -1.194 0.000 0.863 270 Q CB 0.191 28.413 28.738 -0.859 0.000 0.904 270 Q HN 0.778 nan 8.270 nan 0.000 0.422 271 N N -1.098 117.425 118.700 -0.294 0.000 2.276 271 N HA 0.254 4.994 4.740 0.000 0.000 0.212 271 N C -0.217 175.234 175.510 -0.097 0.000 1.127 271 N CA -0.018 52.936 53.050 -0.160 0.000 0.834 271 N CB 0.387 38.807 38.487 -0.113 0.000 1.014 271 N HN 0.092 nan 8.380 nan 0.000 0.491 272 A N 1.811 124.574 122.820 -0.095 0.000 2.520 272 A HA -0.021 4.299 4.320 0.000 0.000 0.235 272 A C 0.677 178.261 177.584 -0.000 0.000 1.065 272 A CA -0.391 51.629 52.037 -0.027 0.000 0.764 272 A CB 0.101 19.099 19.000 -0.003 0.000 1.002 272 A HN 0.642 nan 8.150 nan 0.000 0.502 273 E N 2.008 122.224 120.200 0.026 0.000 2.404 273 E HA 0.264 4.614 4.350 0.000 0.000 0.261 273 E C -0.430 176.212 176.600 0.069 0.000 1.074 273 E CA -0.283 56.139 56.400 0.037 0.000 0.917 273 E CB 0.405 30.127 29.700 0.038 0.000 0.965 273 E HN 0.398 nan 8.360 nan 0.000 0.433 274 S N 1.491 117.226 115.700 0.059 0.000 2.572 274 S HA 0.133 4.603 4.470 0.000 0.000 0.279 274 S C 0.122 174.780 174.600 0.096 0.000 1.341 274 S CA -0.492 57.758 58.200 0.083 0.000 1.043 274 S CB 0.408 63.636 63.200 0.048 0.000 0.887 274 S HN 0.395 nan 8.310 nan 0.000 0.516 275 R N 2.189 122.770 120.500 0.135 0.000 2.738 275 R HA 0.224 4.564 4.340 0.000 0.000 0.280 275 R C 0.682 176.975 176.300 -0.012 0.000 1.456 275 R CA -0.217 55.920 56.100 0.062 0.000 1.612 275 R CB 0.128 30.479 30.300 0.084 0.000 1.286 275 R HN 0.612 nan 8.270 nan 0.000 0.660 276 R N 0.647 121.147 120.500 0.000 0.000 2.152 276 R HA -0.143 4.197 4.340 0.000 0.000 0.232 276 R C 1.382 177.646 176.300 -0.061 0.000 1.117 276 R CA 1.829 57.919 56.100 -0.018 0.000 0.981 276 R CB 0.099 30.397 30.300 -0.004 0.000 0.870 276 R HN 0.438 nan 8.270 nan 0.000 0.451 277 D N 0.511 120.868 120.400 -0.071 0.000 2.182 277 D HA -0.132 4.508 4.640 0.000 0.000 0.201 277 D C 1.705 177.919 176.300 -0.143 0.000 0.986 277 D CA 1.019 54.965 54.000 -0.090 0.000 0.847 277 D CB -0.259 40.496 40.800 -0.075 0.000 0.942 277 D HN 0.091 nan 8.370 nan 0.000 0.467 278 V N 1.186 120.964 119.914 -0.226 0.000 2.427 278 V HA -0.201 3.920 4.120 0.000 0.000 0.248 278 V C 2.794 178.732 176.094 -0.260 0.000 1.051 278 V CA 1.043 63.135 62.300 -0.348 0.000 1.048 278 V CB -0.462 30.901 31.823 -0.766 0.000 0.666 278 V HN 0.221 nan 8.190 nan 0.000 0.456 279 L N 0.128 121.239 121.223 -0.187 0.000 2.056 279 L HA -0.100 4.240 4.340 0.000 0.000 0.207 279 L C 2.784 179.597 176.870 -0.095 0.000 1.078 279 L CA 1.511 56.285 54.840 -0.111 0.000 0.749 279 L CB -0.988 41.042 42.059 -0.049 0.000 0.901 279 L HN 0.342 nan 8.230 nan 0.000 0.433 280 A N -0.172 122.594 122.820 -0.090 0.000 1.908 280 A HA -0.201 4.119 4.320 0.000 0.000 0.218 280 A C 2.539 180.066 177.584 -0.095 0.000 1.181 280 A CA 2.204 54.192 52.037 -0.081 0.000 0.627 280 A CB -0.644 18.313 19.000 -0.073 0.000 0.818 280 A HN 0.371 nan 8.150 nan 0.000 0.445 281 S N -0.319 115.314 115.700 -0.111 0.000 2.382 281 S HA -0.013 4.457 4.470 0.000 0.000 0.228 281 S C 2.295 176.826 174.600 -0.115 0.000 1.027 281 S CA 1.126 59.258 58.200 -0.113 0.000 0.991 281 S CB -0.432 62.692 63.200 -0.126 0.000 0.823 281 S HN 0.798 nan 8.310 nan 0.000 0.469 282 A N 1.576 124.320 122.820 -0.127 0.000 1.902 282 A HA 0.116 4.436 4.320 0.000 0.000 0.217 282 A C 2.353 179.883 177.584 -0.090 0.000 1.181 282 A CA 1.679 53.644 52.037 -0.120 0.000 0.623 282 A CB -1.076 17.848 19.000 -0.127 0.000 0.818 282 A HN 0.511 nan 8.150 nan 0.000 0.443 283 A N -0.434 122.338 122.820 -0.080 0.000 1.933 283 A HA -0.160 4.160 4.320 0.000 0.000 0.218 283 A C 2.236 179.778 177.584 -0.069 0.000 1.175 283 A CA 1.732 53.733 52.037 -0.060 0.000 0.628 283 A CB -0.481 18.488 19.000 -0.053 0.000 0.814 283 A HN 0.551 nan 8.150 nan 0.000 0.444 284 R N -0.347 120.100 120.500 -0.089 0.000 2.081 284 R HA -0.085 4.255 4.340 0.000 0.000 0.235 284 R C 1.934 178.187 176.300 -0.078 0.000 1.131 284 R CA 1.708 57.748 56.100 -0.100 0.000 0.960 284 R CB -0.408 29.832 30.300 -0.100 0.000 0.856 284 R HN 0.554 nan 8.270 nan 0.000 0.436 285 I N 0.692 121.219 120.570 -0.072 0.000 2.163 285 I HA -0.323 3.847 4.170 0.000 0.000 0.243 285 I C 2.092 178.187 176.117 -0.037 0.000 1.085 285 I CA 0.993 62.258 61.300 -0.059 0.000 1.347 285 I CB -0.230 37.724 38.000 -0.076 0.000 1.044 285 I HN 0.228 nan 8.210 nan 0.000 0.408 286 I N 0.947 121.498 120.570 -0.031 0.000 2.179 286 I HA -0.278 3.892 4.170 0.000 0.000 0.242 286 I C 2.826 178.964 176.117 0.036 0.000 1.088 286 I CA 1.830 63.130 61.300 -0.000 0.000 1.357 286 I CB -1.529 36.472 38.000 0.001 0.000 1.051 286 I HN 0.202 nan 8.210 nan 0.000 0.409 287 A N 0.278 123.114 122.820 0.027 0.000 1.933 287 A HA -0.194 4.127 4.320 0.000 0.000 0.218 287 A C 2.218 179.831 177.584 0.049 0.000 1.175 287 A CA 1.423 53.498 52.037 0.063 0.000 0.628 287 A CB -0.573 18.346 19.000 -0.135 0.000 0.814 287 A HN 0.480 nan 8.150 nan 0.000 0.444 288 E N -0.850 119.347 120.200 -0.004 0.000 2.208 288 E HA -0.054 4.296 4.350 0.000 0.000 0.193 288 E C 1.707 178.318 176.600 0.019 0.000 0.988 288 E CA 0.614 57.012 56.400 -0.003 0.000 0.828 288 E CB -0.183 29.501 29.700 -0.026 0.000 0.763 288 E HN 0.590 nan 8.360 nan 0.000 0.478 289 G N 0.357 109.170 108.800 0.022 0.000 3.233 289 G HA2 0.164 4.124 3.960 0.000 0.000 0.227 289 G HA3 0.164 4.124 3.960 0.000 0.000 0.227 289 G C 0.204 175.127 174.900 0.038 0.000 1.175 289 G CA -0.205 44.909 45.100 0.024 0.000 0.781 289 G HN -0.036 nan 8.290 nan 0.000 0.542 290 L N 0.000 121.263 121.223 0.067 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.888 54.840 0.079 0.000 0.813 290 L CB 0.000 42.142 42.059 0.139 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502