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 1yly_1_B DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCSTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTAGDKTGS GXDYGTTNDI AVIWPXQGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.585 177.584 0.001 0.000 1.274 28 A CA 0.000 52.043 52.037 0.009 0.000 0.836 28 A CB 0.000 19.006 19.000 0.010 0.000 0.831 29 V N 1.138 121.055 119.914 0.005 0.000 2.407 29 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 29 V C 2.311 178.397 176.094 -0.014 0.000 1.055 29 V CA 3.096 65.393 62.300 -0.006 0.000 1.049 29 V CB -0.513 31.314 31.823 0.007 0.000 0.662 29 V HN 0.563 nan 8.190 nan 0.000 0.455 30 Q N -0.319 119.495 119.800 0.023 0.000 2.050 30 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 30 Q C 2.254 178.264 176.000 0.017 0.000 0.980 30 Q CA 2.357 58.195 55.803 0.058 0.000 0.840 30 Q CB -0.497 28.302 28.738 0.103 0.000 0.898 30 Q HN 0.764 nan 8.270 nan 0.000 0.424 31 Q N 0.475 120.284 119.800 0.015 0.000 2.096 31 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 31 Q C 2.086 178.063 176.000 -0.039 0.000 0.982 31 Q CA 1.339 57.144 55.803 0.004 0.000 0.850 31 Q CB -0.063 28.679 28.738 0.007 0.000 0.901 31 Q HN 0.296 nan 8.270 nan 0.000 0.422 32 K N 0.321 120.687 120.400 -0.056 0.000 2.057 32 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 32 K C 2.104 178.618 176.600 -0.143 0.000 1.050 32 K CA 0.903 57.143 56.287 -0.079 0.000 0.935 32 K CB -0.082 32.379 32.500 -0.064 0.000 0.715 32 K HN 0.186 nan 8.250 nan 0.000 0.439 33 L N 0.612 121.699 121.223 -0.227 0.000 2.056 33 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 33 L C 2.616 179.163 176.870 -0.538 0.000 1.078 33 L CA 1.033 55.612 54.840 -0.436 0.000 0.749 33 L CB -0.588 41.086 42.059 -0.641 0.000 0.901 33 L HN 0.185 nan 8.230 nan 0.000 0.433 34 A N 0.069 122.647 122.820 -0.404 0.000 1.933 34 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 34 A C 2.520 180.078 177.584 -0.042 0.000 1.175 34 A CA 1.748 53.716 52.037 -0.116 0.000 0.628 34 A CB -0.629 18.430 19.000 0.099 0.000 0.814 34 A HN 0.403 nan 8.150 nan 0.000 0.444 35 A N -0.475 122.310 122.820 -0.058 0.000 1.898 35 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 35 A C 2.110 179.670 177.584 -0.039 0.000 1.181 35 A CA 1.606 53.625 52.037 -0.029 0.000 0.620 35 A CB -0.626 18.356 19.000 -0.029 0.000 0.819 35 A HN 0.725 nan 8.150 nan 0.000 0.442 36 L N 0.364 121.539 121.223 -0.081 0.000 2.012 36 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 36 L C 2.263 179.106 176.870 -0.046 0.000 1.073 36 L CA 2.860 57.649 54.840 -0.085 0.000 0.748 36 L CB -0.780 41.200 42.059 -0.130 0.000 0.891 36 L HN 0.617 nan 8.230 nan 0.000 0.431 37 E N -0.493 119.692 120.200 -0.024 0.000 2.058 37 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 37 E C 2.312 178.989 176.600 0.127 0.000 0.997 37 E CA 1.713 58.179 56.400 0.109 0.000 0.801 37 E CB -0.186 29.626 29.700 0.186 0.000 0.746 37 E HN 0.539 nan 8.360 nan 0.000 0.450 38 K N 0.083 120.533 120.400 0.083 0.000 2.057 38 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 38 K C 2.344 178.985 176.600 0.067 0.000 1.049 38 K CA 1.427 57.762 56.287 0.079 0.000 0.931 38 K CB -0.255 32.280 32.500 0.057 0.000 0.714 38 K HN 0.020 nan 8.250 nan 0.000 0.440 39 S N 0.249 115.974 115.700 0.041 0.000 2.399 39 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 39 S C 1.877 176.506 174.600 0.049 0.000 1.022 39 S CA 1.889 60.106 58.200 0.029 0.000 0.983 39 S CB -0.302 62.897 63.200 -0.001 0.000 0.803 39 S HN 0.535 nan 8.310 nan 0.000 0.480 40 S N -0.269 115.476 115.700 0.075 0.000 2.461 40 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 40 S C 1.805 176.542 174.600 0.230 0.000 1.005 40 S CA 1.227 59.509 58.200 0.136 0.000 0.942 40 S CB -0.769 62.509 63.200 0.129 0.000 0.776 40 S HN 1.333 nan 8.310 nan 0.000 0.514 41 G N 0.253 109.163 108.800 0.185 0.000 2.184 41 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.264 41 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.264 41 G C 0.487 175.481 174.900 0.156 0.000 0.975 41 G CA 0.288 45.478 45.100 0.150 0.000 0.642 41 G HN 1.135 nan 8.290 nan 0.000 0.536 42 G N -0.985 107.967 108.800 0.253 0.000 3.008 42 G HA2 0.684 4.644 3.960 -0.000 0.000 0.181 42 G HA3 0.684 4.644 3.960 -0.000 0.000 0.181 42 G C -0.297 174.685 174.900 0.138 0.000 1.309 42 G CA -0.199 44.936 45.100 0.058 0.000 1.009 42 G HN 0.592 nan 8.290 nan 0.000 0.584 43 R N -0.618 119.893 120.500 0.018 0.000 2.451 43 R HA 0.544 4.884 4.340 -0.000 0.000 0.307 43 R C -1.797 174.787 176.300 0.472 0.000 0.965 43 R CA -0.610 55.617 56.100 0.212 0.000 0.865 43 R CB 1.337 31.681 30.300 0.073 0.000 1.174 43 R HN 0.352 nan 8.270 nan 0.000 0.455 44 L N 3.344 124.924 121.223 0.595 0.000 2.322 44 L HA 0.760 5.100 4.340 -0.000 0.000 0.281 44 L C -0.735 176.433 176.870 0.497 0.000 1.014 44 L CA -0.082 55.099 54.840 0.568 0.000 0.815 44 L CB 2.084 44.406 42.059 0.438 0.000 1.247 44 L HN 0.713 nan 8.230 nan 0.000 0.421 45 G N 4.306 113.131 108.800 0.042 0.000 2.590 45 G HA2 0.642 4.602 3.960 -0.000 0.000 0.310 45 G HA3 0.642 4.602 3.960 -0.000 0.000 0.310 45 G C -1.851 173.044 174.900 -0.008 0.000 1.347 45 G CA -0.444 44.591 45.100 -0.109 0.000 0.963 45 G HN 0.537 nan 8.290 nan 0.000 0.494 46 V N 0.663 120.654 119.914 0.128 0.000 2.709 46 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 46 V C -0.084 176.072 176.094 0.103 0.000 1.062 46 V CA -0.801 61.563 62.300 0.106 0.000 0.901 46 V CB 1.719 33.609 31.823 0.112 0.000 1.003 46 V HN 1.260 nan 8.190 nan 0.000 0.425 47 A N 4.405 127.272 122.820 0.080 0.000 2.402 47 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 47 A C -1.479 176.131 177.584 0.044 0.000 1.051 47 A CA -0.425 51.652 52.037 0.065 0.000 0.716 47 A CB 1.446 20.485 19.000 0.066 0.000 1.223 47 A HN 0.965 nan 8.150 nan 0.000 0.425 48 L N 3.309 124.551 121.223 0.033 0.000 2.329 48 L HA 0.828 5.168 4.340 -0.000 0.000 0.279 48 L C -1.131 175.740 176.870 0.003 0.000 1.014 48 L CA -0.343 54.504 54.840 0.013 0.000 0.814 48 L CB 1.123 43.190 42.059 0.014 0.000 1.257 48 L HN 0.574 nan 8.230 nan 0.000 0.424 49 I N 4.258 124.817 120.570 -0.017 0.000 2.418 49 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 49 I C -0.976 175.111 176.117 -0.051 0.000 1.008 49 I CA -0.570 60.713 61.300 -0.028 0.000 1.104 49 I CB 1.671 39.651 38.000 -0.033 0.000 1.264 49 I HN 0.537 nan 8.210 nan 0.000 0.438 50 D N 4.700 125.074 120.400 -0.043 0.000 2.396 50 D HA 0.091 4.731 4.640 -0.000 0.000 0.225 50 D C 1.227 177.490 176.300 -0.063 0.000 1.121 50 D CA -0.263 53.701 54.000 -0.060 0.000 0.853 50 D CB 1.391 42.166 40.800 -0.042 0.000 1.043 50 D HN 0.668 nan 8.370 nan 0.000 0.500 51 T N 0.930 115.432 114.554 -0.087 0.000 3.160 51 T HA 0.082 4.432 4.350 -0.000 0.000 0.257 51 T C 1.716 176.383 174.700 -0.056 0.000 1.147 51 T CA 0.577 62.635 62.100 -0.071 0.000 1.064 51 T CB 0.089 68.904 68.868 -0.088 0.000 0.949 51 T HN 0.265 nan 8.240 nan 0.000 0.526 52 A N 2.988 125.773 122.820 -0.060 0.000 1.877 52 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 52 A C 1.946 179.513 177.584 -0.028 0.000 1.186 52 A CA 1.731 53.742 52.037 -0.043 0.000 0.620 52 A CB -0.430 18.542 19.000 -0.047 0.000 0.822 52 A HN 0.751 nan 8.150 nan 0.000 0.443 53 D N -4.227 116.158 120.400 -0.026 0.000 2.539 53 D HA 0.086 4.725 4.640 -0.000 0.000 0.232 53 D C 0.040 176.331 176.300 -0.014 0.000 1.256 53 D CA 0.048 54.038 54.000 -0.017 0.000 0.810 53 D CB -0.670 40.122 40.800 -0.013 0.000 1.090 53 D HN 0.173 nan 8.370 nan 0.000 0.519 54 N N 0.550 119.239 118.700 -0.019 0.000 2.708 54 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 54 N C -0.275 175.229 175.510 -0.011 0.000 1.123 54 N CA 1.516 54.557 53.050 -0.016 0.000 0.739 54 N CB -2.156 36.325 38.487 -0.010 0.000 1.113 54 N HN 0.697 nan 8.380 nan 0.000 0.561 55 T N -2.320 112.228 114.554 -0.010 0.000 2.813 55 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 55 T C 0.297 174.996 174.700 -0.002 0.000 1.036 55 T CA -0.271 61.826 62.100 -0.003 0.000 1.044 55 T CB 1.950 70.818 68.868 -0.001 0.000 0.993 55 T HN 0.172 nan 8.240 nan 0.000 0.535 56 Q N 0.138 119.942 119.800 0.006 0.000 2.421 56 Q HA 0.701 5.041 4.340 -0.000 0.000 0.280 56 Q C -1.204 174.810 176.000 0.023 0.000 1.085 56 Q CA -1.007 54.803 55.803 0.012 0.000 0.807 56 Q CB 2.775 31.522 28.738 0.015 0.000 1.405 56 Q HN 0.594 nan 8.270 nan 0.000 0.419 60 Y N 2.779 123.109 120.300 0.049 0.000 2.331 60 Y HA 0.513 5.063 4.550 -0.000 0.000 0.326 60 Y C 0.285 176.247 175.900 0.102 0.000 1.020 60 Y CA -0.736 57.403 58.100 0.065 0.000 1.136 60 Y CB 1.396 39.892 38.460 0.059 0.000 1.157 60 Y HN 0.592 nan 8.280 nan 0.000 0.444 61 R N 2.904 123.187 120.500 -0.362 0.000 3.502 61 R HA -0.231 4.109 4.340 -0.000 0.000 0.266 61 R C 1.136 177.482 176.300 0.077 0.000 1.077 61 R CA 0.785 56.815 56.100 -0.116 0.000 0.718 61 R CB -1.615 28.698 30.300 0.021 0.000 1.120 61 R HN 0.990 nan 8.270 nan 0.000 0.457 62 G N 0.167 108.990 108.800 0.038 0.000 2.471 62 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 62 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 62 G C 0.803 175.736 174.900 0.055 0.000 1.125 62 G CA 0.799 45.936 45.100 0.062 0.000 0.775 62 G HN 0.377 nan 8.290 nan 0.000 0.548 63 D N 0.117 120.537 120.400 0.033 0.000 2.431 63 D HA 0.104 4.744 4.640 -0.000 0.000 0.213 63 D C 0.351 176.653 176.300 0.002 0.000 1.130 63 D CA -0.008 54.001 54.000 0.015 0.000 0.834 63 D CB 0.662 41.459 40.800 -0.006 0.000 0.985 63 D HN 0.420 nan 8.370 nan 0.000 0.504 64 E N 1.100 121.318 120.200 0.030 0.000 2.313 64 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 64 E C 0.246 176.814 176.600 -0.053 0.000 1.038 64 E CA -0.402 55.961 56.400 -0.061 0.000 0.863 64 E CB 1.721 31.327 29.700 -0.157 0.000 1.060 64 E HN -0.134 nan 8.360 nan 0.000 0.402 65 R N 1.715 122.105 120.500 -0.184 0.000 2.438 65 R HA 0.314 4.654 4.340 -0.000 0.000 0.287 65 R C -0.790 175.292 176.300 -0.362 0.000 1.077 65 R CA 0.107 56.105 56.100 -0.170 0.000 1.034 65 R CB 0.424 30.628 30.300 -0.159 0.000 0.993 65 R HN 0.326 nan 8.270 nan 0.000 0.459 66 F N 2.684 122.509 119.950 -0.209 0.000 2.576 66 F HA 0.361 4.888 4.527 -0.000 0.000 0.313 66 F C -1.957 173.758 175.800 -0.141 0.000 1.078 66 F CA -2.941 54.955 58.000 -0.173 0.000 0.921 66 F CB 1.822 40.696 39.000 -0.211 0.000 1.232 66 F HN 0.340 nan 8.300 nan 0.000 0.459 67 P HA 0.186 nan 4.420 nan 0.000 0.271 67 P C 0.355 177.775 177.300 0.200 0.000 1.233 67 P CA 0.115 63.270 63.100 0.092 0.000 0.764 67 P CB 0.561 32.306 31.700 0.075 0.000 0.825 68 M N 1.276 120.968 119.600 0.153 0.000 2.254 68 M HA -0.105 4.375 4.480 -0.000 0.000 0.265 68 M C 1.078 177.518 176.300 0.233 0.000 1.066 68 M CA 0.894 56.365 55.300 0.285 0.000 1.123 68 M CB -0.685 32.026 32.600 0.185 0.000 1.388 68 M HN 0.402 nan 8.290 nan 0.000 0.425 69 C N -0.820 118.568 119.300 0.146 0.000 0.168 69 C HA -0.279 4.181 4.460 -0.000 0.000 0.017 69 C C 2.140 177.200 174.990 0.116 0.000 0.171 69 C CA 0.754 59.840 59.018 0.114 0.000 0.499 69 C CB -1.776 26.029 27.740 0.108 0.000 3.212 69 C HN 0.564 nan 8.230 nan 0.000 1.118 70 S N 0.937 116.696 115.700 0.098 0.000 2.555 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 70 S C 1.644 176.308 174.600 0.107 0.000 0.978 70 S CA 1.503 59.762 58.200 0.098 0.000 0.934 70 S CB -0.461 62.790 63.200 0.085 0.000 0.766 70 S HN 0.974 nan 8.310 nan 0.000 0.533 71 T N 0.642 115.267 114.554 0.118 0.000 2.929 71 T HA -0.104 4.245 4.350 -0.000 0.000 0.271 71 T C 1.897 176.721 174.700 0.206 0.000 1.085 71 T CA 1.292 63.472 62.100 0.134 0.000 1.125 71 T CB -0.608 68.332 68.868 0.120 0.000 0.874 71 T HN 0.477 nan 8.240 nan 0.000 0.494 72 S N 1.672 117.512 115.700 0.234 0.000 2.469 72 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 72 S C 1.862 176.611 174.600 0.249 0.000 0.998 72 S CA 0.579 58.970 58.200 0.319 0.000 0.957 72 S CB -0.535 62.821 63.200 0.260 0.000 0.764 72 S HN 0.642 nan 8.310 nan 0.000 0.514 73 K N 0.791 121.287 120.400 0.161 0.000 2.283 73 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 73 K C 1.872 178.529 176.600 0.095 0.000 1.048 73 K CA 1.012 57.364 56.287 0.108 0.000 0.948 73 K CB -0.387 32.156 32.500 0.071 0.000 0.742 73 K HN 0.290 nan 8.250 nan 0.000 0.458 74 V N 1.280 121.265 119.914 0.119 0.000 2.295 74 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 74 V C 2.272 178.429 176.094 0.104 0.000 1.049 74 V CA 1.638 64.006 62.300 0.114 0.000 1.024 74 V CB -0.317 31.580 31.823 0.124 0.000 0.648 74 V HN 0.316 nan 8.190 nan 0.000 0.447 75 M N 0.608 120.269 119.600 0.101 0.000 2.117 75 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 75 M C 2.025 178.347 176.300 0.036 0.000 1.065 75 M CA 2.135 57.457 55.300 0.036 0.000 1.114 75 M CB -0.628 31.812 32.600 -0.265 0.000 1.361 75 M HN 0.277 nan 8.290 nan 0.000 0.408 76 A N -0.473 122.383 122.820 0.060 0.000 1.873 76 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 76 A C 2.344 179.897 177.584 -0.052 0.000 1.186 76 A CA 1.864 53.910 52.037 0.015 0.000 0.616 76 A CB -1.400 17.634 19.000 0.057 0.000 0.823 76 A HN 0.600 nan 8.150 nan 0.000 0.442 77 A N -0.098 122.712 122.820 -0.017 0.000 1.902 77 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 77 A C 2.492 180.074 177.584 -0.003 0.000 1.181 77 A CA 2.097 54.129 52.037 -0.008 0.000 0.623 77 A CB -0.998 18.010 19.000 0.013 0.000 0.818 77 A HN 1.056 nan 8.150 nan 0.000 0.443 78 A N -0.177 122.626 122.820 -0.029 0.000 1.933 78 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 78 A C 2.480 179.712 177.584 -0.586 0.000 1.175 78 A CA 1.998 53.972 52.037 -0.105 0.000 0.628 78 A CB -0.943 18.116 19.000 0.099 0.000 0.814 78 A HN 1.046 nan 8.150 nan 0.000 0.444 79 A N -0.567 121.717 122.820 -0.893 0.000 1.902 79 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 79 A C 2.209 179.468 177.584 -0.542 0.000 1.181 79 A CA 1.797 53.076 52.037 -1.262 0.000 0.623 79 A CB -0.847 17.733 19.000 -0.700 0.000 0.818 79 A HN 0.387 nan 8.150 nan 0.000 0.443 80 V N 0.021 119.769 119.914 -0.276 0.000 2.427 80 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 80 V C 2.535 178.582 176.094 -0.080 0.000 1.051 80 V CA 1.739 63.964 62.300 -0.124 0.000 1.048 80 V CB -0.736 31.054 31.823 -0.055 0.000 0.666 80 V HN 0.561 nan 8.190 nan 0.000 0.456 81 L N 0.007 121.193 121.223 -0.060 0.000 2.042 81 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 81 L C 2.636 179.476 176.870 -0.050 0.000 1.076 81 L CA 1.869 56.702 54.840 -0.012 0.000 0.749 81 L CB -0.571 41.505 42.059 0.027 0.000 0.893 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 K N 0.330 120.653 120.400 -0.128 0.000 2.057 82 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 82 K C 2.063 178.647 176.600 -0.026 0.000 1.049 82 K CA 1.578 57.837 56.287 -0.046 0.000 0.931 82 K CB -0.214 32.278 32.500 -0.014 0.000 0.714 82 K HN 0.289 nan 8.250 nan 0.000 0.440 83 Q N -0.128 119.634 119.800 -0.064 0.000 2.135 83 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 83 Q C 1.954 177.950 176.000 -0.007 0.000 0.981 83 Q CA 1.866 57.654 55.803 -0.025 0.000 0.856 83 Q CB -0.233 28.484 28.738 -0.034 0.000 0.902 83 Q HN 0.560 nan 8.270 nan 0.000 0.425 84 S N 0.187 115.882 115.700 -0.008 0.000 2.507 84 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 84 S C 1.382 175.986 174.600 0.006 0.000 0.988 84 S CA 0.683 58.886 58.200 0.004 0.000 0.944 84 S CB -0.068 63.139 63.200 0.013 0.000 0.762 84 S HN 0.323 nan 8.310 nan 0.000 0.526 85 E N 1.021 121.226 120.200 0.009 0.000 2.268 85 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 85 E C 1.905 178.514 176.600 0.015 0.000 0.995 85 E CA 1.551 57.960 56.400 0.015 0.000 0.836 85 E CB -0.114 29.602 29.700 0.027 0.000 0.763 85 E HN 0.951 nan 8.360 nan 0.000 0.491 86 T N -3.061 111.502 114.554 0.015 0.000 2.964 86 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 86 T C 0.949 175.655 174.700 0.011 0.000 1.000 86 T CA -0.317 61.791 62.100 0.014 0.000 0.992 86 T CB 0.267 69.146 68.868 0.018 0.000 1.087 86 T HN -0.120 nan 8.240 nan 0.000 0.489 87 Q N 1.324 121.130 119.800 0.009 0.000 2.673 87 Q HA 0.373 4.713 4.340 -0.000 0.000 0.224 87 Q C 0.519 176.523 176.000 0.007 0.000 1.226 87 Q CA -0.328 55.480 55.803 0.007 0.000 1.019 87 Q CB 0.961 29.703 28.738 0.006 0.000 1.312 87 Q HN 0.374 nan 8.270 nan 0.000 0.566 88 K N 0.618 121.022 120.400 0.007 0.000 2.280 88 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 88 K C 0.918 177.522 176.600 0.006 0.000 1.047 88 K CA 1.124 57.414 56.287 0.006 0.000 0.942 88 K CB 0.284 32.786 32.500 0.004 0.000 0.739 88 K HN 0.283 nan 8.250 nan 0.000 0.457 89 Q N -0.025 119.779 119.800 0.007 0.000 2.188 89 Q HA 0.119 4.459 4.340 -0.000 0.000 0.212 89 Q C 0.997 177.003 176.000 0.010 0.000 0.846 89 Q CA -0.118 55.689 55.803 0.007 0.000 0.989 89 Q CB 0.534 29.276 28.738 0.005 0.000 1.114 89 Q HN 0.097 nan 8.270 nan 0.000 0.488 90 L N -0.247 120.983 121.223 0.011 0.000 2.046 90 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 90 L C 1.351 178.232 176.870 0.019 0.000 1.077 90 L CA 1.844 56.691 54.840 0.012 0.000 0.747 90 L CB -0.182 41.883 42.059 0.009 0.000 0.896 90 L HN 0.349 nan 8.230 nan 0.000 0.432 91 L N -0.288 120.954 121.223 0.032 0.000 2.275 91 L HA -0.133 4.206 4.340 -0.000 0.000 0.215 91 L C 1.212 178.107 176.870 0.042 0.000 1.119 91 L CA 0.660 55.533 54.840 0.055 0.000 0.790 91 L CB -0.581 41.531 42.059 0.089 0.000 0.919 91 L HN 0.404 nan 8.230 nan 0.000 0.443 92 N N -0.245 118.471 118.700 0.026 0.000 2.268 92 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 92 N C 0.397 175.910 175.510 0.004 0.000 1.124 92 N CA 0.053 53.113 53.050 0.016 0.000 0.838 92 N CB 0.239 38.735 38.487 0.014 0.000 0.994 92 N HN 0.385 nan 8.380 nan 0.000 0.489 93 Q N 2.347 122.149 119.800 0.003 0.000 2.255 93 Q HA 0.094 4.434 4.340 -0.000 0.000 0.280 93 Q C -2.426 173.566 176.000 -0.012 0.000 1.068 93 Q CA -1.270 54.531 55.803 -0.003 0.000 0.911 93 Q CB 0.647 29.384 28.738 -0.001 0.000 1.157 93 Q HN 0.013 nan 8.270 nan 0.000 0.380 94 P HA 0.020 nan 4.420 nan 0.000 0.271 94 P C -1.339 175.948 177.300 -0.021 0.000 1.216 94 P CA -0.063 63.023 63.100 -0.023 0.000 0.771 94 P CB 0.876 32.565 31.700 -0.019 0.000 0.864 95 V N 3.488 123.385 119.914 -0.028 0.000 2.487 95 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 95 V C 0.308 176.390 176.094 -0.021 0.000 1.028 95 V CA -0.733 61.553 62.300 -0.023 0.000 0.860 95 V CB 1.537 33.344 31.823 -0.026 0.000 0.991 95 V HN 0.484 nan 8.190 nan 0.000 0.427 96 E N 4.483 124.676 120.200 -0.012 0.000 2.376 96 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 96 E C -0.836 175.762 176.600 -0.004 0.000 1.009 96 E CA -0.169 56.228 56.400 -0.006 0.000 0.902 96 E CB 0.790 30.489 29.700 -0.002 0.000 0.972 96 E HN 0.358 nan 8.360 nan 0.000 0.439 97 I N 3.702 124.274 120.570 0.004 0.000 2.354 97 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 97 I C 0.128 176.250 176.117 0.009 0.000 1.007 97 I CA -0.442 60.864 61.300 0.009 0.000 1.167 97 I CB 0.760 38.775 38.000 0.025 0.000 1.320 97 I HN 0.331 nan 8.210 nan 0.000 0.458 98 K N 7.091 127.494 120.400 0.004 0.000 2.156 98 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 98 K C -1.682 174.918 176.600 -0.000 0.000 0.955 98 K CA -1.504 54.784 56.287 0.002 0.000 0.855 98 K CB 1.634 34.135 32.500 0.002 0.000 1.101 98 K HN 0.111 nan 8.250 nan 0.000 0.434 99 P HA -0.241 nan 4.420 nan 0.000 0.216 99 P C 0.682 177.981 177.300 -0.002 0.000 1.150 99 P CA 1.307 64.404 63.100 -0.004 0.000 0.843 99 P CB 0.142 31.839 31.700 -0.005 0.000 0.787 100 A N -0.704 122.116 122.820 0.000 0.000 2.168 100 A HA -0.139 4.180 4.320 -0.000 0.000 0.215 100 A C 1.658 179.243 177.584 0.003 0.000 1.152 100 A CA 1.388 53.426 52.037 0.002 0.000 0.716 100 A CB -0.990 18.012 19.000 0.003 0.000 0.794 100 A HN 0.088 nan 8.150 nan 0.000 0.465 101 D N -0.116 120.285 120.400 0.002 0.000 2.277 101 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 101 D C 0.669 176.970 176.300 0.002 0.000 0.962 101 D CA 0.272 54.273 54.000 0.002 0.000 0.865 101 D CB -0.182 40.618 40.800 0.001 0.000 0.939 101 D HN 0.404 nan 8.370 nan 0.000 0.510 102 L N 1.359 122.581 121.223 -0.002 0.000 2.485 102 L HA 0.080 4.420 4.340 -0.000 0.000 0.275 102 L C 1.132 178.007 176.870 0.007 0.000 1.207 102 L CA -0.329 54.508 54.840 -0.004 0.000 0.855 102 L CB 0.721 42.773 42.059 -0.011 0.000 1.114 102 L HN -0.117 nan 8.230 nan 0.000 0.485 103 V N 0.142 120.065 119.914 0.015 0.000 6.654 103 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 103 V C 1.040 177.163 176.094 0.048 0.000 1.660 103 V CA 0.012 62.331 62.300 0.031 0.000 0.586 103 V CB 0.590 32.436 31.823 0.037 0.000 1.532 103 V HN 0.822 nan 8.190 nan 0.000 0.371 104 N N -0.655 118.090 118.700 0.076 0.000 2.376 104 N HA 0.020 4.760 4.740 -0.000 0.000 0.177 104 N C 0.028 175.649 175.510 0.185 0.000 1.024 104 N CA 0.984 54.095 53.050 0.102 0.000 0.893 104 N CB 0.225 38.767 38.487 0.092 0.000 0.980 104 N HN 0.862 nan 8.380 nan 0.000 0.439 105 Y N 0.857 121.166 120.300 0.015 0.000 2.287 105 Y HA 0.330 4.880 4.550 -0.000 0.000 0.325 105 Y C -1.751 174.159 175.900 0.017 0.000 1.139 105 Y CA -1.100 57.011 58.100 0.018 0.000 1.167 105 Y CB 0.757 39.233 38.460 0.026 0.000 1.158 105 Y HN 0.089 nan 8.280 nan 0.000 0.434 106 N N 6.068 124.525 118.700 -0.404 0.000 2.697 106 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 106 N C -2.826 172.465 175.510 -0.365 0.000 1.604 106 N CA -1.432 51.419 53.050 -0.332 0.000 0.772 106 N CB 1.217 39.621 38.487 -0.138 0.000 1.267 106 N HN 0.261 nan 8.380 nan 0.000 0.510 107 P HA -0.097 nan 4.420 nan 0.000 0.220 107 P C 0.656 177.787 177.300 -0.282 0.000 1.148 107 P CA 0.773 63.645 63.100 -0.380 0.000 0.803 107 P CB 0.464 31.930 31.700 -0.390 0.000 0.782 108 I N -0.429 119.983 120.570 -0.263 0.000 2.947 108 I HA 0.097 4.267 4.170 -0.000 0.000 0.263 108 I C 2.514 178.592 176.117 -0.065 0.000 1.130 108 I CA 0.615 61.800 61.300 -0.193 0.000 1.448 108 I CB -1.960 35.916 38.000 -0.205 0.000 1.222 108 I HN -0.128 nan 8.210 nan 0.000 0.453 109 A N 1.670 124.452 122.820 -0.063 0.000 1.972 109 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 109 A C 2.135 179.699 177.584 -0.032 0.000 1.169 109 A CA 1.719 53.756 52.037 -0.000 0.000 0.635 109 A CB -0.804 18.179 19.000 -0.029 0.000 0.810 109 A HN 0.657 nan 8.150 nan 0.000 0.446 110 E N 0.357 120.501 120.200 -0.094 0.000 2.265 110 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 110 E C 1.476 177.990 176.600 -0.143 0.000 0.996 110 E CA 1.265 57.606 56.400 -0.098 0.000 0.832 110 E CB -0.292 29.348 29.700 -0.100 0.000 0.756 110 E HN 0.615 nan 8.360 nan 0.000 0.491 111 K N -0.112 120.145 120.400 -0.239 0.000 2.365 111 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 111 K C 0.902 177.150 176.600 -0.587 0.000 1.045 111 K CA 0.785 56.812 56.287 -0.433 0.000 0.962 111 K CB 0.077 32.229 32.500 -0.580 0.000 0.759 111 K HN 0.372 nan 8.250 nan 0.000 0.469 112 H N -0.398 118.636 119.070 -0.059 0.000 2.785 112 H HA 0.162 4.718 4.556 -0.000 0.000 0.268 112 H C -0.039 175.265 175.328 -0.039 0.000 1.153 112 H CA -0.339 55.681 56.048 -0.047 0.000 1.111 112 H CB 0.342 30.074 29.762 -0.050 0.000 1.633 112 H HN -0.154 nan 8.280 nan 0.000 0.576 113 V N 2.609 122.534 119.914 0.019 0.000 2.872 113 V HA -0.128 3.992 4.120 -0.000 0.000 0.307 113 V C 0.891 176.991 176.094 0.010 0.000 1.072 113 V CA 0.391 62.697 62.300 0.009 0.000 1.148 113 V CB 0.289 32.104 31.823 -0.013 0.000 0.954 113 V HN 0.674 nan 8.190 nan 0.000 0.490 114 N N 2.608 121.314 118.700 0.011 0.000 2.725 114 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 114 N C 0.096 175.617 175.510 0.019 0.000 1.103 114 N CA 1.200 54.255 53.050 0.009 0.000 0.707 114 N CB -0.976 37.513 38.487 0.002 0.000 1.043 114 N HN 0.997 nan 8.380 nan 0.000 0.553 115 G N -1.635 107.184 108.800 0.032 0.000 2.976 115 G HA2 0.741 4.701 3.960 -0.000 0.000 0.276 115 G HA3 0.741 4.701 3.960 -0.000 0.000 0.276 115 G C -0.704 174.212 174.900 0.028 0.000 1.207 115 G CA 0.390 45.514 45.100 0.041 0.000 0.803 115 G HN 0.383 nan 8.290 nan 0.000 0.572 116 T N -2.548 112.013 114.554 0.012 0.000 2.883 116 T HA 0.767 5.117 4.350 -0.000 0.000 0.296 116 T C -0.635 173.998 174.700 -0.112 0.000 1.117 116 T CA -0.673 61.408 62.100 -0.031 0.000 1.006 116 T CB 2.016 70.865 68.868 -0.031 0.000 1.191 116 T HN 0.509 nan 8.240 nan 0.000 0.508 117 M N 1.899 121.424 119.600 -0.125 0.000 2.501 117 M HA 0.483 4.963 4.480 -0.000 0.000 0.293 117 M C 0.133 176.368 176.300 -0.107 0.000 1.192 117 M CA -0.850 54.338 55.300 -0.187 0.000 0.886 117 M CB 2.894 35.372 32.600 -0.204 0.000 1.710 117 M HN 1.002 nan 8.290 nan 0.000 0.457 118 T N -1.170 113.327 114.554 -0.095 0.000 2.849 118 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 118 T C 1.005 175.680 174.700 -0.042 0.000 1.004 118 T CA -0.786 61.285 62.100 -0.049 0.000 1.021 118 T CB 0.791 69.645 68.868 -0.023 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.907 122.119 121.223 -0.019 0.000 2.131 119 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 119 L C 3.095 179.961 176.870 -0.007 0.000 1.092 119 L CA 1.459 56.289 54.840 -0.018 0.000 0.759 119 L CB -0.910 41.149 42.059 0.000 0.000 0.903 119 L HN 0.968 nan 8.230 nan 0.000 0.435 120 A N -0.044 122.808 122.820 0.054 0.000 1.877 120 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 120 A C 2.146 179.736 177.584 0.010 0.000 1.186 120 A CA 1.640 53.767 52.037 0.150 0.000 0.620 120 A CB -0.397 18.745 19.000 0.237 0.000 0.822 120 A HN 0.429 nan 8.150 nan 0.000 0.443 121 E N -0.253 119.934 120.200 -0.020 0.000 2.110 121 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 121 E C 1.910 178.429 176.600 -0.136 0.000 0.988 121 E CA 1.124 57.480 56.400 -0.073 0.000 0.804 121 E CB -0.272 29.369 29.700 -0.099 0.000 0.745 121 E HN 0.623 nan 8.360 nan 0.000 0.458 122 L N 0.474 121.616 121.223 -0.134 0.000 2.056 122 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 122 L C 2.484 179.224 176.870 -0.217 0.000 1.078 122 L CA 0.819 55.575 54.840 -0.139 0.000 0.749 122 L CB -0.224 41.777 42.059 -0.097 0.000 0.901 122 L HN 0.041 nan 8.230 nan 0.000 0.433 123 S N 0.005 115.509 115.700 -0.327 0.000 2.356 123 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 123 S C 2.217 176.318 174.600 -0.832 0.000 1.032 123 S CA 1.275 59.121 58.200 -0.589 0.000 1.005 123 S CB -0.377 62.320 63.200 -0.838 0.000 0.867 123 S HN 0.500 nan 8.310 nan 0.000 0.449 124 A N 1.557 123.842 122.820 -0.893 0.000 1.902 124 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 124 A C 2.353 179.793 177.584 -0.241 0.000 1.181 124 A CA 1.746 53.349 52.037 -0.724 0.000 0.623 124 A CB -1.077 17.727 19.000 -0.327 0.000 0.818 124 A HN 0.518 nan 8.150 nan 0.000 0.443 125 A N -0.184 122.556 122.820 -0.134 0.000 1.898 125 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 125 A C 2.512 180.108 177.584 0.021 0.000 1.181 125 A CA 1.993 54.045 52.037 0.024 0.000 0.620 125 A CB -1.025 17.947 19.000 -0.047 0.000 0.819 125 A HN 1.043 nan 8.150 nan 0.000 0.442 126 A N -0.286 122.487 122.820 -0.078 0.000 1.883 126 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 126 A C 2.195 179.762 177.584 -0.029 0.000 1.186 126 A CA 1.627 53.638 52.037 -0.044 0.000 0.624 126 A CB -0.553 18.402 19.000 -0.076 0.000 0.822 126 A HN 0.472 nan 8.150 nan 0.000 0.444 127 L N -1.488 119.671 121.223 -0.106 0.000 2.068 127 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 127 L C 2.744 179.585 176.870 -0.049 0.000 1.076 127 L CA 1.252 56.052 54.840 -0.066 0.000 0.753 127 L CB -0.445 41.554 42.059 -0.100 0.000 0.910 127 L HN 0.455 nan 8.230 nan 0.000 0.439 128 Q N -1.595 118.153 119.800 -0.086 0.000 2.376 128 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 128 Q C 0.964 176.697 176.000 -0.446 0.000 0.921 128 Q CA 0.848 56.516 55.803 -0.225 0.000 0.911 128 Q CB 0.439 29.026 28.738 -0.252 0.000 1.032 128 Q HN 0.512 nan 8.270 nan 0.000 0.510 129 Y N -1.372 118.936 120.300 0.014 0.000 2.471 129 Y HA 0.240 4.790 4.550 -0.000 0.000 0.249 129 Y C 0.732 176.706 175.900 0.124 0.000 1.116 129 Y CA -0.263 57.870 58.100 0.054 0.000 1.240 129 Y CB 1.189 39.650 38.460 0.003 0.000 1.251 129 Y HN -0.187 nan 8.280 nan 0.000 0.527 130 S N 1.716 117.531 115.700 0.192 0.000 3.682 130 S HA -0.217 4.253 4.470 -0.000 0.000 0.354 130 S C -0.174 174.568 174.600 0.236 0.000 1.034 130 S CA 0.554 58.872 58.200 0.198 0.000 1.084 130 S CB -1.280 62.046 63.200 0.209 0.000 0.903 130 S HN 0.564 nan 8.310 nan 0.000 0.470 131 D N 0.682 121.148 120.400 0.109 0.000 2.417 131 D HA 0.107 4.747 4.640 -0.000 0.000 0.250 131 D C 1.196 177.515 176.300 0.031 0.000 1.166 131 D CA -0.082 53.908 54.000 -0.018 0.000 0.881 131 D CB 0.416 41.173 40.800 -0.071 0.000 1.164 131 D HN 0.366 nan 8.370 nan 0.000 0.467 132 N N 1.990 120.721 118.700 0.051 0.000 2.376 132 N HA -0.078 4.661 4.740 -0.000 0.000 0.177 132 N C 1.502 177.028 175.510 0.027 0.000 1.024 132 N CA 0.628 53.718 53.050 0.067 0.000 0.893 132 N CB 0.051 38.603 38.487 0.108 0.000 0.980 132 N HN 0.417 nan 8.380 nan 0.000 0.439 133 T N 0.811 115.363 114.554 -0.003 0.000 2.746 133 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 133 T C 1.942 176.633 174.700 -0.013 0.000 1.039 133 T CA 1.277 63.371 62.100 -0.009 0.000 1.142 133 T CB -0.238 68.616 68.868 -0.022 0.000 0.866 133 T HN 0.292 nan 8.240 nan 0.000 0.444 134 A N 1.583 124.388 122.820 -0.026 0.000 1.883 134 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 134 A C 2.252 179.820 177.584 -0.027 0.000 1.186 134 A CA 2.055 54.069 52.037 -0.037 0.000 0.624 134 A CB -0.719 18.248 19.000 -0.055 0.000 0.822 134 A HN 0.445 nan 8.150 nan 0.000 0.444 135 M N 0.577 120.174 119.600 -0.006 0.000 2.108 135 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 135 M C 1.360 177.669 176.300 0.014 0.000 1.066 135 M CA 2.089 57.395 55.300 0.010 0.000 1.107 135 M CB -0.846 31.776 32.600 0.037 0.000 1.356 135 M HN 0.379 nan 8.290 nan 0.000 0.406 136 N N 0.217 118.926 118.700 0.016 0.000 2.223 136 N HA -0.126 4.613 4.740 -0.000 0.000 0.185 136 N C 1.484 176.998 175.510 0.008 0.000 1.016 136 N CA 1.060 54.120 53.050 0.017 0.000 0.863 136 N CB -0.297 38.200 38.487 0.017 0.000 0.983 136 N HN 0.364 nan 8.380 nan 0.000 0.429 137 K N 0.828 121.226 120.400 -0.004 0.000 2.097 137 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 137 K C 2.104 178.697 176.600 -0.012 0.000 1.050 137 K CA 0.371 56.652 56.287 -0.010 0.000 0.938 137 K CB -0.498 31.989 32.500 -0.021 0.000 0.718 137 K HN 0.269 nan 8.250 nan 0.000 0.442 138 L N 0.470 121.684 121.223 -0.016 0.000 2.017 138 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 138 L C 2.432 179.302 176.870 0.000 0.000 1.073 138 L CA 1.134 55.964 54.840 -0.017 0.000 0.745 138 L CB -0.539 41.505 42.059 -0.025 0.000 0.894 138 L HN 0.051 nan 8.230 nan 0.000 0.432 139 I N 0.074 120.653 120.570 0.017 0.000 2.226 139 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 139 I C 2.838 178.969 176.117 0.025 0.000 1.100 139 I CA 1.193 62.513 61.300 0.032 0.000 1.374 139 I CB -0.480 37.547 38.000 0.044 0.000 1.057 139 I HN 0.199 nan 8.210 nan 0.000 0.413 140 A N 0.287 123.117 122.820 0.016 0.000 1.902 140 A HA -0.289 4.030 4.320 -0.000 0.000 0.217 140 A C 2.249 179.839 177.584 0.010 0.000 1.181 140 A CA 1.933 53.978 52.037 0.014 0.000 0.623 140 A CB -0.659 18.347 19.000 0.009 0.000 0.818 140 A HN 0.431 nan 8.150 nan 0.000 0.443 141 Q N 0.195 119.997 119.800 0.003 0.000 2.135 141 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 141 Q C 1.498 177.499 176.000 0.002 0.000 0.981 141 Q CA 1.765 57.567 55.803 -0.001 0.000 0.856 141 Q CB -0.605 28.127 28.738 -0.010 0.000 0.902 141 Q HN 0.642 nan 8.270 nan 0.000 0.425 142 L N -1.320 119.906 121.223 0.006 0.000 2.591 142 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 142 L C 1.152 178.040 176.870 0.029 0.000 1.133 142 L CA 0.402 55.251 54.840 0.014 0.000 0.880 142 L CB -0.139 41.930 42.059 0.017 0.000 1.033 142 L HN 0.503 nan 8.230 nan 0.000 0.450 143 G N -0.386 108.430 108.800 0.026 0.000 2.141 143 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.231 143 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.231 143 G C 0.502 175.422 174.900 0.034 0.000 0.984 143 G CA -0.111 45.006 45.100 0.029 0.000 0.660 143 G HN 0.854 nan 8.290 nan 0.000 0.525 144 G N -1.761 107.062 108.800 0.038 0.000 2.423 144 G HA2 0.341 4.301 3.960 -0.000 0.000 0.684 144 G HA3 0.341 4.301 3.960 -0.000 0.000 0.684 144 G C -1.222 173.715 174.900 0.060 0.000 1.309 144 G CA 0.150 45.275 45.100 0.043 0.000 0.950 144 G HN 0.416 nan 8.290 nan 0.000 0.587 145 P HA -0.064 nan 4.420 nan 0.000 0.216 145 P C 2.072 179.436 177.300 0.107 0.000 1.150 145 P CA 2.341 65.492 63.100 0.085 0.000 0.843 145 P CB -0.077 31.659 31.700 0.060 0.000 0.787 146 G N -0.582 108.268 108.800 0.083 0.000 2.448 146 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 146 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 146 G C 1.725 176.689 174.900 0.107 0.000 1.127 146 G CA 0.859 46.013 45.100 0.090 0.000 0.766 146 G HN 0.382 nan 8.290 nan 0.000 0.552 147 G N 0.281 109.140 108.800 0.098 0.000 2.421 147 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 147 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 147 G C 1.695 176.680 174.900 0.142 0.000 1.143 147 G CA 1.077 46.238 45.100 0.102 0.000 0.784 147 G HN 0.325 nan 8.290 nan 0.000 0.541 148 V N 1.041 121.056 119.914 0.167 0.000 2.323 148 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 148 V C 3.098 179.360 176.094 0.280 0.000 1.041 148 V CA 2.255 64.689 62.300 0.223 0.000 1.025 148 V CB -1.054 30.933 31.823 0.274 0.000 0.656 148 V HN 0.348 nan 8.190 nan 0.000 0.451 149 T N 0.795 115.549 114.554 0.333 0.000 2.720 149 T HA -0.186 4.163 4.350 -0.000 0.000 0.268 149 T C 2.087 176.896 174.700 0.182 0.000 1.037 149 T CA 1.690 63.991 62.100 0.336 0.000 1.144 149 T CB -0.471 68.547 68.868 0.250 0.000 0.864 149 T HN 0.566 nan 8.240 nan 0.000 0.444 150 A N 1.117 124.028 122.820 0.152 0.000 1.902 150 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 150 A C 2.008 179.657 177.584 0.108 0.000 1.181 150 A CA 1.383 53.486 52.037 0.110 0.000 0.623 150 A CB -0.955 18.108 19.000 0.104 0.000 0.818 150 A HN 0.490 nan 8.150 nan 0.000 0.443 151 F N 1.146 121.097 119.950 0.001 0.000 2.134 151 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 151 F C 2.474 178.232 175.800 -0.069 0.000 1.097 151 F CA 1.027 59.008 58.000 -0.032 0.000 1.264 151 F CB -0.587 38.386 39.000 -0.044 0.000 1.001 151 F HN 0.251 nan 8.300 nan 0.000 0.479 152 A N 1.152 123.828 122.820 -0.240 0.000 1.892 152 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 152 A C 2.348 179.781 177.584 -0.252 0.000 1.188 152 A CA 1.777 53.594 52.037 -0.368 0.000 0.631 152 A CB -0.681 18.142 19.000 -0.296 0.000 0.822 152 A HN 0.364 nan 8.150 nan 0.000 0.447 153 R N -0.468 119.966 120.500 -0.110 0.000 2.096 153 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 153 R C 2.338 178.567 176.300 -0.119 0.000 1.127 153 R CA 1.365 57.421 56.100 -0.073 0.000 0.968 153 R CB -1.213 29.081 30.300 -0.011 0.000 0.861 153 R HN 0.545 nan 8.270 nan 0.000 0.440 154 A N 1.619 124.345 122.820 -0.158 0.000 2.067 154 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 154 A C 1.984 179.439 177.584 -0.214 0.000 1.158 154 A CA 1.160 53.110 52.037 -0.144 0.000 0.661 154 A CB -0.484 18.465 19.000 -0.086 0.000 0.801 154 A HN 0.457 nan 8.150 nan 0.000 0.452 155 I N -5.527 114.823 120.570 -0.366 0.000 3.904 155 I HA 0.549 4.718 4.170 -0.000 0.000 0.333 155 I C 1.002 177.005 176.117 -0.190 0.000 1.361 155 I CA 0.504 61.618 61.300 -0.311 0.000 1.116 155 I CB 0.113 37.817 38.000 -0.494 0.000 1.028 155 I HN 0.269 nan 8.210 nan 0.000 0.398 156 G N 1.310 110.023 108.800 -0.146 0.000 2.176 156 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 156 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 156 G C -0.236 174.624 174.900 -0.067 0.000 0.986 156 G CA 0.159 45.208 45.100 -0.084 0.000 0.643 156 G HN 0.537 nan 8.290 nan 0.000 0.522 157 D N 0.893 121.241 120.400 -0.087 0.000 2.380 157 D HA 0.418 5.058 4.640 -0.000 0.000 0.230 157 D C 1.054 177.357 176.300 0.006 0.000 1.154 157 D CA -0.385 53.594 54.000 -0.035 0.000 0.859 157 D CB 0.640 41.409 40.800 -0.051 0.000 1.045 157 D HN 0.235 nan 8.370 nan 0.000 0.495 158 E N 2.078 122.289 120.200 0.019 0.000 2.465 158 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 158 E C 0.655 177.284 176.600 0.048 0.000 1.053 158 E CA 0.225 56.642 56.400 0.028 0.000 0.869 158 E CB 0.817 30.524 29.700 0.011 0.000 0.977 158 E HN 0.443 nan 8.360 nan 0.000 0.483 159 T N 0.122 114.720 114.554 0.073 0.000 3.085 159 T HA 0.066 4.416 4.350 -0.000 0.000 0.241 159 T C 0.439 175.200 174.700 0.101 0.000 0.988 159 T CA -0.432 61.707 62.100 0.065 0.000 1.117 159 T CB -0.001 68.897 68.868 0.050 0.000 0.978 159 T HN 0.114 nan 8.240 nan 0.000 0.454 160 F N 5.115 125.063 119.950 -0.003 0.000 2.642 160 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 160 F C 0.584 176.392 175.800 0.014 0.000 1.120 160 F CA -0.194 57.813 58.000 0.011 0.000 1.331 160 F CB 0.419 39.434 39.000 0.026 0.000 1.044 160 F HN 0.076 nan 8.300 nan 0.000 0.594 161 R N 5.951 126.156 120.500 -0.491 0.000 2.548 161 R HA 0.669 5.009 4.340 -0.000 0.000 0.280 161 R C -2.411 173.534 176.300 -0.591 0.000 1.061 161 R CA -1.219 54.679 56.100 -0.336 0.000 0.915 161 R CB 1.385 31.603 30.300 -0.138 0.000 1.210 161 R HN 0.652 nan 8.270 nan 0.000 0.442 162 L N 2.396 123.450 121.223 -0.282 0.000 2.313 162 L HA 0.423 4.762 4.340 -0.000 0.000 0.283 162 L C -0.288 176.567 176.870 -0.024 0.000 1.013 162 L CA 0.109 54.866 54.840 -0.137 0.000 0.816 162 L CB 1.749 43.853 42.059 0.076 0.000 1.236 162 L HN 0.826 nan 8.230 nan 0.000 0.419 163 D N 3.174 123.553 120.400 -0.035 0.000 2.469 163 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 163 D C 0.239 176.542 176.300 0.005 0.000 1.087 163 D CA 0.222 54.215 54.000 -0.012 0.000 0.876 163 D CB 1.088 41.870 40.800 -0.030 0.000 1.160 163 D HN 0.426 nan 8.370 nan 0.000 0.497 164 R N 0.425 120.930 120.500 0.007 0.000 2.888 164 R HA 0.405 4.745 4.340 -0.000 0.000 0.264 164 R C -0.029 176.288 176.300 0.029 0.000 1.045 164 R CA -0.527 55.584 56.100 0.017 0.000 0.962 164 R CB 1.928 32.236 30.300 0.013 0.000 1.210 164 R HN -0.060 nan 8.270 nan 0.000 0.479 165 T N -1.653 112.920 114.554 0.031 0.000 2.810 165 T HA 0.290 4.640 4.350 -0.000 0.000 0.277 165 T C 0.093 174.816 174.700 0.039 0.000 0.973 165 T CA -0.958 61.163 62.100 0.036 0.000 0.949 165 T CB 0.763 69.650 68.868 0.031 0.000 1.075 165 T HN 0.246 nan 8.240 nan 0.000 0.537 166 E N 2.054 122.279 120.200 0.043 0.000 2.354 166 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 166 E C -1.618 175.008 176.600 0.042 0.000 1.036 166 E CA -2.112 54.317 56.400 0.048 0.000 0.876 166 E CB 1.082 30.815 29.700 0.056 0.000 1.009 166 E HN 0.522 nan 8.360 nan 0.000 0.416 167 P HA 0.012 nan 4.420 nan 0.000 0.261 167 P C 0.906 178.232 177.300 0.044 0.000 1.268 167 P CA 0.432 63.563 63.100 0.051 0.000 0.833 167 P CB 0.161 31.892 31.700 0.052 0.000 1.231 168 T N -1.436 113.140 114.554 0.037 0.000 3.035 168 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 168 T C 1.668 176.387 174.700 0.033 0.000 1.109 168 T CA 0.613 62.733 62.100 0.033 0.000 1.119 168 T CB -1.222 67.661 68.868 0.026 0.000 0.900 168 T HN 0.094 nan 8.240 nan 0.000 0.503 169 L N -0.318 120.926 121.223 0.034 0.000 2.549 169 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 169 L C 1.241 178.134 176.870 0.038 0.000 1.158 169 L CA 1.068 55.925 54.840 0.029 0.000 0.842 169 L CB -0.921 41.156 42.059 0.030 0.000 0.952 169 L HN 0.074 nan 8.230 nan 0.000 0.452 170 N N -0.079 118.651 118.700 0.050 0.000 2.251 170 N HA 0.017 4.757 4.740 -0.000 0.000 0.217 170 N C 1.307 176.861 175.510 0.074 0.000 1.124 170 N CA 0.879 53.966 53.050 0.062 0.000 0.843 170 N CB 0.154 38.678 38.487 0.062 0.000 1.024 170 N HN 0.625 nan 8.380 nan 0.000 0.501 171 T N -1.459 113.135 114.554 0.068 0.000 2.881 171 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 171 T C 1.275 176.065 174.700 0.151 0.000 1.068 171 T CA 0.852 63.011 62.100 0.098 0.000 1.131 171 T CB -0.190 68.723 68.868 0.075 0.000 0.871 171 T HN 0.234 nan 8.240 nan 0.000 0.479 172 A N 0.762 123.629 122.820 0.080 0.000 2.745 172 A HA -0.129 4.191 4.320 -0.000 0.000 0.296 172 A C 0.311 177.809 177.584 -0.143 0.000 1.500 172 A CA 0.555 52.611 52.037 0.032 0.000 0.766 172 A CB -2.739 16.332 19.000 0.118 0.000 1.030 172 A HN 0.738 nan 8.150 nan 0.000 0.489 173 I N 0.577 121.051 120.570 -0.161 0.000 2.533 173 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 173 I C -1.706 174.170 176.117 -0.401 0.000 1.109 173 I CA -1.822 59.270 61.300 -0.346 0.000 1.412 173 I CB 0.553 38.485 38.000 -0.113 0.000 1.396 173 I HN 0.132 nan 8.210 nan 0.000 0.543 174 P HA 0.031 nan 4.420 nan 0.000 0.262 174 P C 0.837 177.995 177.300 -0.238 0.000 1.182 174 P CA 0.657 63.534 63.100 -0.372 0.000 0.761 174 P CB 0.594 32.081 31.700 -0.355 0.000 0.795 175 G N 2.113 110.788 108.800 -0.207 0.000 2.234 175 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 175 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 175 G C 0.188 175.008 174.900 -0.134 0.000 0.987 175 G CA 0.031 45.036 45.100 -0.157 0.000 0.625 175 G HN 0.635 nan 8.290 nan 0.000 0.532 176 D N 1.414 121.732 120.400 -0.138 0.000 2.339 176 D HA 0.415 5.055 4.640 -0.000 0.000 0.256 176 D C -0.187 176.050 176.300 -0.105 0.000 1.214 176 D CA -1.601 52.336 54.000 -0.106 0.000 0.877 176 D CB 1.393 42.136 40.800 -0.095 0.000 1.111 176 D HN 0.208 nan 8.370 nan 0.000 0.478 177 P HA 0.003 nan 4.420 nan 0.000 0.241 177 P C 0.129 177.374 177.300 -0.091 0.000 1.191 177 P CA 0.045 63.088 63.100 -0.094 0.000 0.771 177 P CB 0.409 32.062 31.700 -0.079 0.000 0.929 178 R N 1.793 122.247 120.500 -0.078 0.000 2.570 178 R HA 0.012 4.352 4.340 -0.000 0.000 0.277 178 R C 0.280 176.525 176.300 -0.092 0.000 1.039 178 R CA 0.268 56.323 56.100 -0.075 0.000 1.065 178 R CB -0.371 29.899 30.300 -0.051 0.000 0.964 178 R HN 0.136 nan 8.270 nan 0.000 0.428 179 D N 0.418 120.741 120.400 -0.127 0.000 2.723 179 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 179 D C -0.210 175.996 176.300 -0.157 0.000 1.138 179 D CA 1.709 55.616 54.000 -0.156 0.000 0.676 179 D CB -1.056 39.700 40.800 -0.074 0.000 1.069 179 D HN 0.734 nan 8.370 nan 0.000 0.430 180 T N -3.807 110.632 114.554 -0.191 0.000 2.930 180 T HA 0.743 5.093 4.350 -0.000 0.000 0.290 180 T C 0.031 174.614 174.700 -0.195 0.000 1.052 180 T CA -0.472 61.536 62.100 -0.153 0.000 1.017 180 T CB 3.535 72.330 68.868 -0.121 0.000 1.137 180 T HN 0.041 nan 8.240 nan 0.000 0.511 181 T N 0.016 114.486 114.554 -0.140 0.000 2.671 181 T HA 0.708 5.058 4.350 -0.000 0.000 0.300 181 T C -0.934 173.706 174.700 -0.100 0.000 1.238 181 T CA -0.267 61.779 62.100 -0.088 0.000 1.020 181 T CB 1.379 70.254 68.868 0.012 0.000 1.503 181 T HN 1.207 nan 8.240 nan 0.000 0.497 182 T N 0.413 114.936 114.554 -0.051 0.000 2.929 182 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 182 T C -2.124 172.536 174.700 -0.067 0.000 1.014 182 T CA -1.726 60.360 62.100 -0.023 0.000 1.051 182 T CB 1.292 70.169 68.868 0.015 0.000 1.028 182 T HN 0.262 nan 8.240 nan 0.000 0.485 183 P HA -0.089 nan 4.420 nan 0.000 0.215 183 P C 1.674 179.006 177.300 0.054 0.000 1.153 183 P CA 0.829 63.931 63.100 0.004 0.000 0.853 183 P CB 0.086 31.802 31.700 0.027 0.000 0.788 184 R N -0.108 120.417 120.500 0.042 0.000 2.083 184 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 184 R C 2.074 178.398 176.300 0.039 0.000 1.137 184 R CA 1.869 57.993 56.100 0.039 0.000 0.951 184 R CB -0.889 29.429 30.300 0.030 0.000 0.851 184 R HN 0.075 nan 8.270 nan 0.000 0.434 185 A N 0.595 123.438 122.820 0.039 0.000 1.902 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 185 A C 2.059 179.684 177.584 0.068 0.000 1.181 185 A CA 1.500 53.566 52.037 0.047 0.000 0.623 185 A CB -0.422 18.611 19.000 0.054 0.000 0.818 185 A HN 0.405 nan 8.150 nan 0.000 0.443 186 M N -0.056 119.600 119.600 0.093 0.000 2.200 186 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 186 M C 2.113 178.477 176.300 0.107 0.000 1.066 186 M CA 1.379 56.762 55.300 0.139 0.000 1.127 186 M CB -0.564 32.173 32.600 0.229 0.000 1.379 186 M HN 0.374 nan 8.290 nan 0.000 0.420 187 A N -0.682 122.190 122.820 0.088 0.000 1.902 187 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 187 A C 2.066 179.665 177.584 0.026 0.000 1.181 187 A CA 1.938 54.007 52.037 0.053 0.000 0.623 187 A CB -0.869 18.157 19.000 0.043 0.000 0.818 187 A HN 0.575 nan 8.150 nan 0.000 0.443 188 Q N -0.302 119.513 119.800 0.024 0.000 2.084 188 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 188 Q C 1.998 177.999 176.000 0.001 0.000 0.978 188 Q CA 2.645 58.452 55.803 0.007 0.000 0.844 188 Q CB -0.997 27.745 28.738 0.007 0.000 0.898 188 Q HN 0.526 nan 8.270 nan 0.000 0.426 189 T N 0.842 115.402 114.554 0.010 0.000 2.746 189 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 189 T C 1.556 176.261 174.700 0.008 0.000 1.039 189 T CA 1.204 63.301 62.100 -0.006 0.000 1.142 189 T CB -0.383 68.480 68.868 -0.009 0.000 0.866 189 T HN 0.253 nan 8.240 nan 0.000 0.444 190 L N 1.363 122.603 121.223 0.028 0.000 2.083 190 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 190 L C 2.484 179.355 176.870 0.001 0.000 1.083 190 L CA 1.682 56.540 54.840 0.029 0.000 0.752 190 L CB -0.541 41.540 42.059 0.037 0.000 0.899 190 L HN 0.087 nan 8.230 nan 0.000 0.433 191 R N -1.264 119.226 120.500 -0.017 0.000 2.083 191 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 191 R C 2.276 178.557 176.300 -0.031 0.000 1.137 191 R CA 1.605 57.683 56.100 -0.038 0.000 0.951 191 R CB -0.221 30.055 30.300 -0.040 0.000 0.851 191 R HN 0.413 nan 8.270 nan 0.000 0.434 192 Q N 0.542 120.329 119.800 -0.022 0.000 2.096 192 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 192 Q C 2.229 178.217 176.000 -0.020 0.000 0.982 192 Q CA 1.440 57.228 55.803 -0.025 0.000 0.850 192 Q CB -0.192 28.530 28.738 -0.027 0.000 0.901 192 Q HN 0.438 nan 8.270 nan 0.000 0.422 193 L N -0.105 121.122 121.223 0.006 0.000 2.109 193 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 193 L C 2.322 179.209 176.870 0.029 0.000 1.086 193 L CA 1.743 56.608 54.840 0.042 0.000 0.760 193 L CB -0.453 41.654 42.059 0.081 0.000 0.910 193 L HN 0.316 nan 8.230 nan 0.000 0.437 194 T N -4.375 110.191 114.554 0.021 0.000 3.015 194 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 194 T C 1.499 176.217 174.700 0.030 0.000 1.057 194 T CA 0.074 62.202 62.100 0.046 0.000 1.066 194 T CB 0.215 69.129 68.868 0.076 0.000 0.959 194 T HN 0.170 nan 8.240 nan 0.000 0.488 195 L N -0.062 121.145 121.223 -0.026 0.000 2.803 195 L HA 0.508 4.848 4.340 -0.000 0.000 0.246 195 L C 1.664 178.450 176.870 -0.141 0.000 1.100 195 L CA -0.094 54.718 54.840 -0.047 0.000 0.919 195 L CB 0.227 42.258 42.059 -0.047 0.000 1.285 195 L HN 0.390 nan 8.230 nan 0.000 0.522 196 G N -1.576 107.122 108.800 -0.171 0.000 2.782 196 G HA2 0.229 4.189 3.960 -0.000 0.000 0.201 196 G HA3 0.229 4.189 3.960 -0.000 0.000 0.201 196 G C -0.100 174.509 174.900 -0.485 0.000 1.374 196 G CA -0.246 44.714 45.100 -0.234 0.000 1.039 196 G HN 0.162 nan 8.290 nan 0.000 0.576 197 H N -0.217 118.863 119.070 0.016 0.000 2.510 197 H HA 0.332 4.888 4.556 -0.000 0.000 0.266 197 H C 1.828 177.169 175.328 0.022 0.000 1.146 197 H CA 0.259 56.319 56.048 0.019 0.000 0.993 197 H CB 0.689 30.459 29.762 0.012 0.000 1.727 197 H HN 0.440 nan 8.280 nan 0.000 0.590 198 A N 0.733 123.590 122.820 0.062 0.000 1.972 198 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 198 A C 1.131 178.785 177.584 0.116 0.000 1.169 198 A CA 0.904 52.976 52.037 0.058 0.000 0.635 198 A CB -0.035 18.977 19.000 0.019 0.000 0.810 198 A HN 0.220 nan 8.150 nan 0.000 0.446 199 L N -1.741 119.547 121.223 0.108 0.000 2.322 199 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 199 L C 0.962 177.887 176.870 0.091 0.000 1.012 199 L CA -0.905 54.002 54.840 0.110 0.000 0.815 199 L CB 1.472 43.584 42.059 0.088 0.000 1.295 199 L HN 0.250 nan 8.230 nan 0.000 0.438 200 G N -0.256 108.590 108.800 0.076 0.000 2.664 200 G HA2 0.020 3.979 3.960 -0.000 0.000 0.242 200 G HA3 0.020 3.979 3.960 -0.000 0.000 0.242 200 G C 0.641 175.571 174.900 0.049 0.000 1.225 200 G CA -0.113 45.028 45.100 0.068 0.000 0.849 200 G HN 0.903 nan 8.290 nan 0.000 0.581 201 E N -0.134 120.100 120.200 0.057 0.000 2.058 201 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 201 E C 2.239 178.834 176.600 -0.008 0.000 0.997 201 E CA 1.840 58.261 56.400 0.035 0.000 0.801 201 E CB -0.241 29.486 29.700 0.045 0.000 0.746 201 E HN 0.465 nan 8.360 nan 0.000 0.450 202 T N 0.445 114.988 114.554 -0.019 0.000 2.788 202 T HA -0.150 4.199 4.350 -0.000 0.000 0.268 202 T C 1.722 176.372 174.700 -0.083 0.000 1.044 202 T CA 1.537 63.606 62.100 -0.052 0.000 1.139 202 T CB -0.147 68.693 68.868 -0.046 0.000 0.867 202 T HN 0.209 nan 8.240 nan 0.000 0.454 203 Q N 0.601 120.368 119.800 -0.056 0.000 2.083 203 Q HA 0.089 4.429 4.340 -0.000 0.000 0.198 203 Q C 2.340 178.298 176.000 -0.069 0.000 0.969 203 Q CA 1.025 56.787 55.803 -0.068 0.000 0.838 203 Q CB -0.240 28.487 28.738 -0.018 0.000 0.900 203 Q HN 0.400 nan 8.270 nan 0.000 0.436 204 R N 0.302 120.782 120.500 -0.034 0.000 2.083 204 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 204 R C 2.030 178.299 176.300 -0.053 0.000 1.137 204 R CA 1.524 57.608 56.100 -0.026 0.000 0.951 204 R CB -0.393 29.890 30.300 -0.029 0.000 0.851 204 R HN 0.286 nan 8.270 nan 0.000 0.434 205 A N 0.569 123.342 122.820 -0.077 0.000 1.940 205 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 205 A C 2.079 179.550 177.584 -0.189 0.000 1.176 205 A CA 1.696 53.669 52.037 -0.107 0.000 0.631 205 A CB -0.597 18.341 19.000 -0.103 0.000 0.814 205 A HN 0.507 nan 8.150 nan 0.000 0.446 206 Q N -0.600 119.033 119.800 -0.278 0.000 2.079 206 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 206 Q C 1.834 177.471 176.000 -0.606 0.000 0.974 206 Q CA 1.742 57.208 55.803 -0.562 0.000 0.840 206 Q CB -0.519 27.807 28.738 -0.686 0.000 0.898 206 Q HN 0.507 nan 8.270 nan 0.000 0.430 207 L N -0.620 120.450 121.223 -0.255 0.000 2.046 207 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 207 L C 2.104 179.022 176.870 0.080 0.000 1.077 207 L CA 1.536 56.398 54.840 0.037 0.000 0.747 207 L CB -0.739 41.383 42.059 0.105 0.000 0.896 207 L HN 0.162 nan 8.230 nan 0.000 0.432 208 V N -0.736 119.192 119.914 0.025 0.000 2.295 208 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 208 V C 2.490 178.605 176.094 0.035 0.000 1.049 208 V CA 2.206 64.555 62.300 0.081 0.000 1.024 208 V CB -0.990 30.882 31.823 0.081 0.000 0.648 208 V HN 0.546 nan 8.190 nan 0.000 0.447 209 T N -1.174 113.335 114.554 -0.075 0.000 2.665 209 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 209 T C 1.571 176.304 174.700 0.055 0.000 1.035 209 T CA 1.859 63.910 62.100 -0.082 0.000 1.151 209 T CB -0.333 68.410 68.868 -0.208 0.000 0.862 209 T HN 0.507 nan 8.240 nan 0.000 0.438 210 W N 1.306 122.616 121.300 0.017 0.000 2.355 210 W HA 0.078 4.738 4.660 -0.000 0.000 0.309 210 W C 2.180 178.712 176.519 0.021 0.000 1.206 210 W CA 0.281 57.637 57.345 0.019 0.000 1.284 210 W CB -1.393 28.082 29.460 0.024 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.207 121.596 121.223 0.276 0.000 2.042 211 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 211 L C 2.336 179.291 176.870 0.142 0.000 1.076 211 L CA 1.488 56.438 54.840 0.183 0.000 0.749 211 L CB -0.856 41.312 42.059 0.181 0.000 0.893 211 L HN -0.082 nan 8.230 nan 0.000 0.432 212 K N -0.189 120.291 120.400 0.133 0.000 2.283 212 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 212 K C 1.759 178.400 176.600 0.068 0.000 1.048 212 K CA 0.961 57.306 56.287 0.096 0.000 0.948 212 K CB -0.198 32.326 32.500 0.039 0.000 0.742 212 K HN 0.374 nan 8.250 nan 0.000 0.458 213 G N 0.985 109.833 108.800 0.080 0.000 3.141 213 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.218 213 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.218 213 G C 0.128 175.026 174.900 -0.002 0.000 1.170 213 G CA -0.419 44.714 45.100 0.054 0.000 0.769 213 G HN 0.155 nan 8.290 nan 0.000 0.546 214 N N 0.993 119.693 118.700 -0.001 0.000 2.353 214 N HA 0.017 4.757 4.740 -0.000 0.000 0.248 214 N C 1.730 177.173 175.510 -0.111 0.000 1.240 214 N CA 1.036 54.046 53.050 -0.067 0.000 0.862 214 N CB 1.065 39.543 38.487 -0.016 0.000 1.086 214 N HN 0.066 nan 8.380 nan 0.000 0.453 215 T N -2.004 112.419 114.554 -0.218 0.000 3.044 215 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 215 T C 1.291 175.936 174.700 -0.091 0.000 1.081 215 T CA 0.807 62.799 62.100 -0.181 0.000 1.040 215 T CB -0.439 68.240 68.868 -0.315 0.000 0.962 215 T HN 0.560 nan 8.240 nan 0.000 0.506 216 T N -2.069 112.440 114.554 -0.075 0.000 3.069 216 T HA 0.397 4.747 4.350 -0.000 0.000 0.252 216 T C 1.799 176.487 174.700 -0.020 0.000 1.053 216 T CA 0.319 62.401 62.100 -0.029 0.000 0.964 216 T CB 0.028 68.889 68.868 -0.011 0.000 1.005 216 T HN 0.362 nan 8.240 nan 0.000 0.532 217 G N 0.320 109.108 108.800 -0.019 0.000 3.020 217 G HA2 0.452 4.412 3.960 -0.000 0.000 0.217 217 G HA3 0.452 4.412 3.960 -0.000 0.000 0.217 217 G C 1.476 176.369 174.900 -0.011 0.000 1.144 217 G CA 0.253 45.345 45.100 -0.013 0.000 0.760 217 G HN 0.584 nan 8.290 nan 0.000 0.548 218 A N 0.675 123.489 122.820 -0.011 0.000 2.121 218 A HA 0.448 4.768 4.320 -0.000 0.000 0.218 218 A C 2.323 179.895 177.584 -0.020 0.000 1.154 218 A CA 1.684 53.715 52.037 -0.011 0.000 0.679 218 A CB -0.129 18.866 19.000 -0.008 0.000 0.795 218 A HN 0.603 nan 8.150 nan 0.000 0.458 219 A N -1.322 121.484 122.820 -0.023 0.000 2.348 219 A HA 0.482 4.802 4.320 -0.000 0.000 0.224 219 A C 1.553 179.113 177.584 -0.039 0.000 1.227 219 A CA 0.808 52.827 52.037 -0.030 0.000 0.885 219 A CB 0.000 18.985 19.000 -0.026 0.000 0.933 219 A HN 0.372 nan 8.150 nan 0.000 0.506 220 S N -0.725 114.953 115.700 -0.037 0.000 4.213 220 S HA 0.338 4.807 4.470 -0.000 0.000 0.198 220 S C 1.455 176.025 174.600 -0.049 0.000 0.970 220 S CA -0.061 58.111 58.200 -0.047 0.000 1.707 220 S CB -0.450 62.723 63.200 -0.045 0.000 0.685 220 S HN 0.281 nan 8.310 nan 0.000 0.736 221 I N 1.716 122.259 120.570 -0.046 0.000 2.194 221 I HA -0.238 3.931 4.170 -0.000 0.000 0.246 221 I C 2.542 178.643 176.117 -0.026 0.000 1.093 221 I CA 1.476 62.754 61.300 -0.038 0.000 1.355 221 I CB -0.298 37.686 38.000 -0.027 0.000 1.046 221 I HN 0.322 nan 8.210 nan 0.000 0.413 222 R N 0.395 120.888 120.500 -0.012 0.000 2.189 222 R HA -0.059 4.281 4.340 -0.000 0.000 0.223 222 R C 2.298 178.575 176.300 -0.039 0.000 1.092 222 R CA 1.051 57.149 56.100 -0.004 0.000 0.989 222 R CB -0.332 29.980 30.300 0.021 0.000 0.876 222 R HN 0.367 nan 8.270 nan 0.000 0.457 223 A N 0.406 123.198 122.820 -0.047 0.000 2.067 223 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 223 A C 2.061 179.595 177.584 -0.083 0.000 1.158 223 A CA 1.475 53.476 52.037 -0.061 0.000 0.661 223 A CB -0.405 18.562 19.000 -0.055 0.000 0.801 223 A HN 0.431 nan 8.150 nan 0.000 0.452 224 G N -1.180 107.569 108.800 -0.085 0.000 3.042 224 G HA2 0.413 4.373 3.960 -0.000 0.000 0.212 224 G HA3 0.413 4.373 3.960 -0.000 0.000 0.212 224 G C 0.384 175.199 174.900 -0.141 0.000 1.166 224 G CA -0.144 44.896 45.100 -0.100 0.000 0.767 224 G HN 0.356 nan 8.290 nan 0.000 0.546 225 L N 0.090 121.210 121.223 -0.172 0.000 2.322 225 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 225 L C -2.366 174.232 176.870 -0.453 0.000 1.012 225 L CA -2.425 52.216 54.840 -0.332 0.000 0.815 225 L CB 1.888 43.832 42.059 -0.192 0.000 1.295 225 L HN -0.226 nan 8.230 nan 0.000 0.438 226 P HA 0.004 nan 4.420 nan 0.000 0.261 226 P C 0.466 177.509 177.300 -0.428 0.000 1.183 226 P CA 0.222 62.913 63.100 -0.682 0.000 0.761 226 P CB 0.491 31.542 31.700 -1.082 0.000 0.785 227 T N 0.721 115.148 114.554 -0.212 0.000 2.849 227 T HA -0.148 4.201 4.350 -0.000 0.000 0.270 227 T C 1.614 176.309 174.700 -0.009 0.000 1.066 227 T CA 1.965 64.015 62.100 -0.084 0.000 1.130 227 T CB -0.448 68.383 68.868 -0.062 0.000 0.864 227 T HN 0.556 nan 8.240 nan 0.000 0.481 228 S N -0.750 114.947 115.700 -0.005 0.000 2.607 228 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 228 S C 0.137 174.904 174.600 0.277 0.000 0.969 228 S CA -0.393 57.870 58.200 0.105 0.000 0.927 228 S CB -0.377 62.885 63.200 0.103 0.000 0.772 228 S HN 0.370 nan 8.310 nan 0.000 0.533 229 W N 2.864 124.189 121.300 0.040 0.000 2.238 229 W HA 0.449 5.109 4.660 -0.000 0.000 0.321 229 W C 0.351 176.925 176.519 0.091 0.000 1.293 229 W CA -1.544 55.841 57.345 0.067 0.000 1.204 229 W CB -0.275 29.224 29.460 0.064 0.000 1.167 229 W HN -0.091 nan 8.180 nan 0.000 0.553 230 T N 3.079 117.824 114.554 0.320 0.000 2.870 230 T HA 0.551 4.901 4.350 -0.000 0.000 0.300 230 T C 0.059 174.997 174.700 0.396 0.000 0.989 230 T CA 0.243 62.495 62.100 0.254 0.000 1.139 230 T CB 0.532 69.473 68.868 0.122 0.000 0.920 230 T HN 0.491 nan 8.240 nan 0.000 0.537 231 A N 2.256 125.276 122.820 0.334 0.000 2.606 231 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 231 A C -0.319 177.438 177.584 0.289 0.000 1.082 231 A CA -0.636 51.620 52.037 0.364 0.000 0.685 231 A CB 1.663 20.805 19.000 0.236 0.000 1.284 231 A HN 1.014 nan 8.150 nan 0.000 0.408 232 G N 0.162 109.140 108.800 0.297 0.000 2.519 232 G HA2 0.734 4.694 3.960 -0.000 0.000 0.307 232 G HA3 0.734 4.694 3.960 -0.000 0.000 0.307 232 G C -1.555 173.422 174.900 0.128 0.000 1.266 232 G CA 0.055 45.276 45.100 0.200 0.000 0.970 232 G HN 1.123 nan 8.290 nan 0.000 0.481 233 D N -0.580 119.873 120.400 0.090 0.000 2.622 233 D HA 0.496 5.136 4.640 -0.000 0.000 0.255 233 D C -1.493 174.832 176.300 0.043 0.000 1.246 233 D CA -0.809 53.223 54.000 0.053 0.000 0.795 233 D CB 2.534 43.352 40.800 0.029 0.000 1.369 233 D HN 0.353 nan 8.370 nan 0.000 0.425 234 K N 0.711 121.127 120.400 0.026 0.000 2.507 234 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 234 K C -0.664 175.933 176.600 -0.006 0.000 0.943 234 K CA -0.317 55.984 56.287 0.023 0.000 0.808 234 K CB 1.450 33.979 32.500 0.048 0.000 1.142 234 K HN 0.578 nan 8.250 nan 0.000 0.426 235 T N 0.062 114.612 114.554 -0.007 0.000 2.849 235 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 235 T C 0.432 175.129 174.700 -0.006 0.000 1.004 235 T CA -0.564 61.522 62.100 -0.023 0.000 1.021 235 T CB 1.468 70.326 68.868 -0.017 0.000 1.013 235 T HN 0.567 nan 8.240 nan 0.000 0.527 236 G N -0.106 108.685 108.800 -0.015 0.000 2.659 236 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 236 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 236 G C -1.050 173.865 174.900 0.025 0.000 1.369 236 G CA -0.806 44.306 45.100 0.021 0.000 0.937 236 G HN 1.216 nan 8.290 nan 0.000 0.485 237 S N -0.680 115.041 115.700 0.035 0.000 2.546 237 S HA 0.948 5.418 4.470 -0.000 0.000 0.274 237 S C -0.175 174.452 174.600 0.045 0.000 1.121 237 S CA -0.180 58.040 58.200 0.033 0.000 0.887 237 S CB 2.085 65.281 63.200 -0.006 0.000 1.094 237 S HN 2.044 nan 8.310 nan 0.000 0.474 241 Y N 0.668 120.962 120.300 -0.011 0.000 3.825 241 Y HA -0.122 4.428 4.550 -0.000 0.000 0.221 241 Y C 1.290 177.171 175.900 -0.033 0.000 1.195 241 Y CA 1.452 59.536 58.100 -0.028 0.000 1.699 241 Y CB -1.674 36.762 38.460 -0.040 0.000 1.531 241 Y HN 0.826 nan 8.280 nan 0.000 0.640 242 G N -0.105 108.727 108.800 0.054 0.000 2.258 242 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.274 242 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.274 242 G C 0.217 175.172 174.900 0.091 0.000 1.021 242 G CA 0.510 45.649 45.100 0.064 0.000 0.798 242 G HN 0.558 nan 8.290 nan 0.000 0.507 243 T N 1.292 115.905 114.554 0.099 0.000 2.853 243 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 243 T C 0.444 175.224 174.700 0.133 0.000 0.978 243 T CA 1.038 63.207 62.100 0.115 0.000 1.152 243 T CB 0.930 69.878 68.868 0.133 0.000 0.914 243 T HN 0.331 nan 8.240 nan 0.000 0.539 244 T N 5.386 120.051 114.554 0.185 0.000 2.965 244 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 244 T C -0.527 174.237 174.700 0.107 0.000 0.991 244 T CA -0.968 61.225 62.100 0.156 0.000 1.001 244 T CB 0.735 69.732 68.868 0.215 0.000 0.984 244 T HN 0.422 nan 8.240 nan 0.000 0.446 245 N N 1.949 120.644 118.700 -0.008 0.000 2.321 245 N HA 0.755 5.495 4.740 -0.000 0.000 0.290 245 N C -1.522 173.866 175.510 -0.205 0.000 1.212 245 N CA -0.680 52.259 53.050 -0.185 0.000 0.767 245 N CB 2.343 40.670 38.487 -0.267 0.000 1.494 245 N HN 0.588 nan 8.380 nan 0.000 0.479 246 D N 0.207 120.414 120.400 -0.321 0.000 2.803 246 D HA 0.458 5.098 4.640 -0.000 0.000 0.218 246 D C -1.287 174.869 176.300 -0.239 0.000 1.245 246 D CA -0.478 53.399 54.000 -0.205 0.000 0.821 246 D CB 1.452 42.180 40.800 -0.120 0.000 1.626 246 D HN 0.490 nan 8.370 nan 0.000 0.487 247 I N -0.177 120.314 120.570 -0.133 0.000 2.498 247 I HA 0.976 5.146 4.170 -0.000 0.000 0.290 247 I C -1.245 174.861 176.117 -0.018 0.000 1.032 247 I CA -0.804 60.457 61.300 -0.065 0.000 1.073 247 I CB 1.966 39.961 38.000 -0.008 0.000 1.251 247 I HN 0.409 nan 8.210 nan 0.000 0.426 248 A N 5.069 127.879 122.820 -0.016 0.000 2.515 248 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 248 A C -1.529 176.028 177.584 -0.046 0.000 1.059 248 A CA -0.727 51.307 52.037 -0.006 0.000 0.698 248 A CB 2.161 21.163 19.000 0.002 0.000 1.289 248 A HN 0.927 nan 8.150 nan 0.000 0.404 249 V N 2.806 122.681 119.914 -0.067 0.000 2.495 249 V HA 0.798 4.918 4.120 -0.000 0.000 0.298 249 V C -1.199 174.701 176.094 -0.323 0.000 1.031 249 V CA -0.561 61.579 62.300 -0.267 0.000 0.871 249 V CB 1.021 32.651 31.823 -0.322 0.000 0.988 249 V HN 0.686 nan 8.190 nan 0.000 0.432 250 I N 6.601 126.884 120.570 -0.477 0.000 2.498 250 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 250 I C -0.846 175.011 176.117 -0.432 0.000 1.032 250 I CA -0.295 60.878 61.300 -0.211 0.000 1.073 250 I CB 2.219 40.208 38.000 -0.019 0.000 1.251 250 I HN 0.562 nan 8.210 nan 0.000 0.426 251 W N 7.119 128.372 121.300 -0.079 0.000 2.347 251 W HA 0.343 5.003 4.660 -0.000 0.000 0.321 251 W C -2.534 173.767 176.519 -0.363 0.000 0.971 251 W CA -1.534 55.708 57.345 -0.171 0.000 1.508 251 W CB 1.090 30.489 29.460 -0.103 0.000 1.299 251 W HN 0.178 nan 8.180 nan 0.000 0.399 255 G N 3.134 111.885 108.800 -0.081 0.000 2.155 255 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 255 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 255 G C -0.234 174.625 174.900 -0.068 0.000 0.983 255 G CA 0.809 45.879 45.100 -0.051 0.000 0.676 255 G HN 0.859 nan 8.290 nan 0.000 0.528 256 R N -1.245 119.188 120.500 -0.111 0.000 2.817 256 R HA 0.844 5.184 4.340 -0.000 0.000 0.268 256 R C 0.288 176.531 176.300 -0.095 0.000 1.027 256 R CA -0.460 55.577 56.100 -0.105 0.000 0.928 256 R CB 0.745 30.960 30.300 -0.143 0.000 1.228 256 R HN 1.031 nan 8.270 nan 0.000 0.469 257 A N 1.962 124.734 122.820 -0.080 0.000 2.507 257 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 257 A C -1.956 175.525 177.584 -0.171 0.000 1.070 257 A CA -0.970 51.021 52.037 -0.078 0.000 0.768 257 A CB -0.502 18.459 19.000 -0.064 0.000 1.011 257 A HN 0.604 nan 8.150 nan 0.000 0.502 258 P HA 0.332 nan 4.420 nan 0.000 0.272 258 P C -0.855 176.228 177.300 -0.362 0.000 1.230 258 P CA 0.060 62.855 63.100 -0.509 0.000 0.788 258 P CB 0.474 31.619 31.700 -0.925 0.000 0.949 259 L N 0.762 121.760 121.223 -0.376 0.000 2.331 259 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 259 L C -0.048 176.674 176.870 -0.247 0.000 1.022 259 L CA -1.240 53.459 54.840 -0.236 0.000 0.812 259 L CB 1.789 43.759 42.059 -0.149 0.000 1.257 259 L HN 0.055 nan 8.230 nan 0.000 0.435 260 V N 3.386 123.206 119.914 -0.156 0.000 2.495 260 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 260 V C -0.605 175.455 176.094 -0.057 0.000 1.031 260 V CA -0.520 61.710 62.300 -0.116 0.000 0.871 260 V CB 2.068 33.836 31.823 -0.091 0.000 0.988 260 V HN 0.451 nan 8.190 nan 0.000 0.432 261 L N 6.716 127.916 121.223 -0.039 0.000 2.438 261 L HA 0.839 5.179 4.340 -0.000 0.000 0.270 261 L C -0.727 176.139 176.870 -0.007 0.000 0.972 261 L CA -0.405 54.427 54.840 -0.013 0.000 0.831 261 L CB 2.180 44.233 42.059 -0.009 0.000 1.273 261 L HN 0.567 nan 8.230 nan 0.000 0.405 262 V N 1.379 121.304 119.914 0.018 0.000 2.531 262 V HA 0.913 5.033 4.120 -0.000 0.000 0.301 262 V C -0.424 175.671 176.094 0.001 0.000 1.034 262 V CA 0.066 62.375 62.300 0.015 0.000 0.865 262 V CB 1.535 33.456 31.823 0.164 0.000 0.995 262 V HN 0.909 nan 8.190 nan 0.000 0.424 263 T N 2.215 116.687 114.554 -0.137 0.000 2.815 263 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 263 T C -1.123 173.411 174.700 -0.278 0.000 1.000 263 T CA -0.358 61.670 62.100 -0.120 0.000 0.958 263 T CB 0.732 69.543 68.868 -0.094 0.000 0.944 263 T HN 0.654 nan 8.240 nan 0.000 0.442 264 Y N 2.450 122.623 120.300 -0.213 0.000 2.393 264 Y HA 0.732 5.281 4.550 -0.000 0.000 0.341 264 Y C -0.639 175.199 175.900 -0.102 0.000 0.988 264 Y CA -1.445 56.491 58.100 -0.273 0.000 1.078 264 Y CB 2.014 40.047 38.460 -0.711 0.000 1.203 264 Y HN 0.803 nan 8.280 nan 0.000 0.453 265 F N 1.964 121.962 119.950 0.079 0.000 2.588 265 F HA 0.636 5.163 4.527 -0.000 0.000 0.314 265 F C -0.901 175.035 175.800 0.228 0.000 1.134 265 F CA -0.418 57.675 58.000 0.156 0.000 0.961 265 F CB 1.978 41.022 39.000 0.072 0.000 1.239 265 F HN 0.416 nan 8.300 nan 0.000 0.448 266 T N 4.575 118.838 114.554 -0.485 0.000 2.868 266 T HA 0.567 4.917 4.350 -0.000 0.000 0.306 266 T C -1.564 172.822 174.700 -0.524 0.000 1.224 266 T CA -0.359 61.536 62.100 -0.340 0.000 1.012 266 T CB 1.810 70.670 68.868 -0.014 0.000 1.221 266 T HN 0.754 nan 8.240 nan 0.000 0.499 267 Q N 1.663 121.314 119.800 -0.247 0.000 2.458 267 Q HA 0.413 4.753 4.340 -0.000 0.000 0.282 267 Q C -1.901 174.130 176.000 0.052 0.000 1.106 267 Q CA -2.226 53.490 55.803 -0.146 0.000 0.814 267 Q CB 2.166 30.853 28.738 -0.085 0.000 1.425 267 Q HN 0.340 nan 8.270 nan 0.000 0.437 268 P HA -0.074 nan 4.420 nan 0.000 0.227 268 P C -0.609 176.826 177.300 0.226 0.000 1.161 268 P CA 0.879 64.053 63.100 0.123 0.000 0.788 268 P CB 0.436 32.172 31.700 0.060 0.000 0.822 269 Q N -0.340 119.532 119.800 0.121 0.000 2.278 269 Q HA 0.239 4.579 4.340 -0.000 0.000 0.257 269 Q C 1.233 177.068 176.000 -0.274 0.000 0.928 269 Q CA -0.145 55.650 55.803 -0.013 0.000 0.932 269 Q CB 0.864 29.586 28.738 -0.026 0.000 1.221 269 Q HN 0.063 nan 8.270 nan 0.000 0.434 270 Q N 2.743 122.160 119.800 -0.639 0.000 2.197 270 Q HA -0.224 4.115 4.340 -0.000 0.000 0.207 270 Q C -0.043 175.626 176.000 -0.551 0.000 0.984 270 Q CA 1.752 56.826 55.803 -1.215 0.000 0.869 270 Q CB 0.174 28.409 28.738 -0.838 0.000 0.906 270 Q HN 0.717 nan 8.270 nan 0.000 0.426 271 N N -0.346 118.180 118.700 -0.290 0.000 2.279 271 N HA 0.259 4.999 4.740 -0.000 0.000 0.226 271 N C -0.814 174.640 175.510 -0.093 0.000 1.126 271 N CA -0.212 52.744 53.050 -0.158 0.000 0.846 271 N CB 0.768 39.188 38.487 -0.112 0.000 1.050 271 N HN 0.174 nan 8.380 nan 0.000 0.502 272 A N 0.872 123.641 122.820 -0.086 0.000 2.520 272 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 272 A C 0.582 178.169 177.584 0.004 0.000 1.065 272 A CA 0.082 52.108 52.037 -0.018 0.000 0.764 272 A CB 0.364 19.370 19.000 0.011 0.000 1.002 272 A HN 0.151 nan 8.150 nan 0.000 0.502 273 E N 0.969 121.185 120.200 0.026 0.000 2.390 273 E HA 0.175 4.525 4.350 -0.000 0.000 0.261 273 E C 0.590 177.228 176.600 0.065 0.000 1.076 273 E CA 0.082 56.502 56.400 0.033 0.000 0.905 273 E CB 0.913 30.631 29.700 0.029 0.000 0.984 273 E HN 0.629 nan 8.360 nan 0.000 0.427 274 S N 2.169 117.899 115.700 0.050 0.000 2.562 274 S HA 0.081 4.550 4.470 -0.000 0.000 0.281 274 S C 0.114 174.760 174.600 0.078 0.000 1.333 274 S CA -0.285 57.956 58.200 0.068 0.000 1.052 274 S CB 0.286 63.504 63.200 0.031 0.000 0.884 274 S HN 0.271 nan 8.310 nan 0.000 0.506 275 R N 3.819 124.386 120.500 0.113 0.000 2.738 275 R HA 0.243 4.583 4.340 -0.000 0.000 0.280 275 R C 0.943 177.226 176.300 -0.028 0.000 1.456 275 R CA -0.230 55.900 56.100 0.050 0.000 1.612 275 R CB 0.012 30.367 30.300 0.091 0.000 1.286 275 R HN 0.739 nan 8.270 nan 0.000 0.660 276 R N 0.652 121.139 120.500 -0.020 0.000 2.152 276 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 276 R C 1.406 177.656 176.300 -0.082 0.000 1.117 276 R CA 1.814 57.887 56.100 -0.045 0.000 0.981 276 R CB 0.130 30.412 30.300 -0.031 0.000 0.870 276 R HN 0.438 nan 8.270 nan 0.000 0.451 277 D N 0.347 120.696 120.400 -0.086 0.000 2.182 277 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 277 D C 1.675 177.883 176.300 -0.153 0.000 0.986 277 D CA 1.007 54.947 54.000 -0.101 0.000 0.847 277 D CB -0.229 40.522 40.800 -0.083 0.000 0.942 277 D HN 0.085 nan 8.370 nan 0.000 0.467 278 V N 1.222 120.993 119.914 -0.238 0.000 2.427 278 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 278 V C 2.791 178.722 176.094 -0.271 0.000 1.051 278 V CA 1.002 63.089 62.300 -0.355 0.000 1.048 278 V CB -0.459 30.899 31.823 -0.775 0.000 0.666 278 V HN 0.226 nan 8.190 nan 0.000 0.456 279 L N 0.134 121.232 121.223 -0.208 0.000 2.056 279 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 279 L C 2.794 179.598 176.870 -0.110 0.000 1.078 279 L CA 1.528 56.286 54.840 -0.137 0.000 0.749 279 L CB -0.997 41.001 42.059 -0.102 0.000 0.901 279 L HN 0.350 nan 8.230 nan 0.000 0.433 280 A N -0.145 122.613 122.820 -0.104 0.000 1.908 280 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 280 A C 2.537 180.064 177.584 -0.094 0.000 1.181 280 A CA 2.252 54.236 52.037 -0.089 0.000 0.627 280 A CB -0.646 18.305 19.000 -0.081 0.000 0.818 280 A HN 0.382 nan 8.150 nan 0.000 0.445 281 S N -0.332 115.302 115.700 -0.111 0.000 2.383 281 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 281 S C 2.293 176.831 174.600 -0.103 0.000 1.026 281 S CA 1.091 59.227 58.200 -0.107 0.000 0.981 281 S CB -0.434 62.693 63.200 -0.122 0.000 0.818 281 S HN 0.802 nan 8.310 nan 0.000 0.472 282 A N 1.588 124.340 122.820 -0.113 0.000 1.902 282 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 282 A C 2.346 179.889 177.584 -0.068 0.000 1.181 282 A CA 1.694 53.673 52.037 -0.098 0.000 0.623 282 A CB -1.049 17.894 19.000 -0.095 0.000 0.818 282 A HN 0.513 nan 8.150 nan 0.000 0.443 283 A N -0.506 122.276 122.820 -0.063 0.000 1.930 283 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 283 A C 2.225 179.782 177.584 -0.045 0.000 1.175 283 A CA 1.660 53.672 52.037 -0.042 0.000 0.627 283 A CB -0.463 18.512 19.000 -0.041 0.000 0.815 283 A HN 0.546 nan 8.150 nan 0.000 0.443 284 R N -0.361 120.100 120.500 -0.066 0.000 2.081 284 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 284 R C 1.895 178.162 176.300 -0.054 0.000 1.131 284 R CA 1.713 57.770 56.100 -0.071 0.000 0.960 284 R CB -0.387 29.866 30.300 -0.079 0.000 0.856 284 R HN 0.552 nan 8.270 nan 0.000 0.436 285 I N 0.523 121.060 120.570 -0.054 0.000 2.179 285 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 285 I C 2.046 178.148 176.117 -0.025 0.000 1.088 285 I CA 0.837 62.109 61.300 -0.046 0.000 1.357 285 I CB -0.187 37.775 38.000 -0.064 0.000 1.051 285 I HN 0.215 nan 8.210 nan 0.000 0.409 286 I N 1.016 121.575 120.570 -0.018 0.000 2.163 286 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 286 I C 2.782 178.916 176.117 0.030 0.000 1.085 286 I CA 1.803 63.107 61.300 0.007 0.000 1.347 286 I CB -1.476 36.532 38.000 0.013 0.000 1.044 286 I HN 0.194 nan 8.210 nan 0.000 0.408 287 A N 0.246 123.084 122.820 0.030 0.000 2.015 287 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 287 A C 2.053 179.666 177.584 0.047 0.000 1.163 287 A CA 1.101 53.177 52.037 0.066 0.000 0.646 287 A CB -0.350 18.653 19.000 0.004 0.000 0.806 287 A HN 0.380 nan 8.150 nan 0.000 0.448 288 E N -0.206 120.001 120.200 0.011 0.000 2.110 288 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 288 E C 1.925 178.537 176.600 0.021 0.000 0.988 288 E CA 1.243 57.647 56.400 0.007 0.000 0.804 288 E CB -0.724 28.969 29.700 -0.011 0.000 0.745 288 E HN 0.566 nan 8.360 nan 0.000 0.458 289 G N 0.463 109.276 108.800 0.023 0.000 2.985 289 G HA2 0.156 4.116 3.960 -0.000 0.000 0.209 289 G HA3 0.156 4.116 3.960 -0.000 0.000 0.209 289 G C 0.847 175.768 174.900 0.035 0.000 1.165 289 G CA -0.217 44.898 45.100 0.024 0.000 0.776 289 G HN 0.031 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.256 121.223 0.056 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.877 54.840 0.061 0.000 0.813 290 L CB 0.000 42.124 42.059 0.109 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502