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 3hq4_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 A N 1.231 124.032 122.820 -0.031 0.000 2.306 2 A HA 0.689 4.999 4.320 -0.017 0.000 0.330 2 A C -0.268 177.290 177.584 -0.043 0.000 1.146 2 A CA -0.492 51.521 52.037 -0.039 0.000 0.827 2 A CB 0.855 19.828 19.000 -0.044 0.000 1.178 2 A HN 0.113 nan 8.150 nan 0.000 0.490 3 V N 1.989 121.874 119.914 -0.050 0.000 2.599 3 V HA 0.051 4.161 4.120 -0.017 0.000 0.300 3 V C 0.443 176.497 176.094 -0.066 0.000 1.034 3 V CA 0.412 62.678 62.300 -0.057 0.000 1.115 3 V CB 0.168 31.955 31.823 -0.060 0.000 0.934 3 V HN 0.781 nan 8.190 nan 0.000 0.485 4 K N 3.954 124.311 120.400 -0.072 0.000 2.234 4 K HA 0.591 4.901 4.320 -0.017 0.000 0.277 4 K C -0.922 175.606 176.600 -0.120 0.000 1.038 4 K CA -0.454 55.784 56.287 -0.082 0.000 0.888 4 K CB 1.729 34.188 32.500 -0.068 0.000 1.091 4 K HN 0.477 nan 8.250 nan 0.000 0.467 5 V N 2.099 121.940 119.914 -0.121 0.000 2.581 5 V HA 0.602 4.712 4.120 -0.017 0.000 0.303 5 V C -0.297 175.684 176.094 -0.189 0.000 1.041 5 V CA -0.865 61.343 62.300 -0.152 0.000 0.907 5 V CB 1.657 33.418 31.823 -0.103 0.000 0.994 5 V HN 0.890 nan 8.190 nan 0.000 0.442 6 A N 4.980 127.607 122.820 -0.322 0.000 2.350 6 A HA 0.875 5.185 4.320 -0.017 0.000 0.324 6 A C -0.801 176.676 177.584 -0.179 0.000 1.118 6 A CA -0.612 51.213 52.037 -0.353 0.000 0.783 6 A CB 0.955 19.364 19.000 -0.985 0.000 1.236 6 A HN 0.752 nan 8.150 nan 0.000 0.457 7 I N 2.270 122.859 120.570 0.033 0.000 2.330 7 I HA 0.190 4.349 4.170 -0.017 0.000 0.289 7 I C -0.318 175.936 176.117 0.229 0.000 1.001 7 I CA -0.541 60.851 61.300 0.153 0.000 1.193 7 I CB 1.410 39.601 38.000 0.320 0.000 1.345 7 I HN 0.643 nan 8.210 nan 0.000 0.461 8 N N 5.022 123.845 118.700 0.204 0.000 2.439 8 N HA 0.506 5.236 4.740 -0.017 0.000 0.249 8 N C -0.094 175.596 175.510 0.299 0.000 1.003 8 N CA 0.332 53.565 53.050 0.305 0.000 0.942 8 N CB 1.084 39.770 38.487 0.332 0.000 1.115 8 N HN 0.831 nan 8.380 nan 0.000 0.505 9 G N 3.120 112.109 108.800 0.315 0.000 3.110 9 G HA2 -0.216 3.733 3.960 -0.017 0.000 0.506 9 G HA3 -0.216 3.733 3.960 -0.017 0.000 0.506 9 G C -0.639 174.458 174.900 0.329 0.000 1.077 9 G CA -0.728 44.551 45.100 0.300 0.000 0.960 9 G HN 0.526 nan 8.290 nan 0.000 0.434 10 F N 3.851 123.879 119.950 0.130 0.000 2.759 10 F HA 0.537 5.052 4.527 -0.020 0.000 0.322 10 F C 1.153 176.994 175.800 0.069 0.000 1.199 10 F CA -0.012 58.043 58.000 0.091 0.000 1.272 10 F CB -0.115 38.921 39.000 0.060 0.000 1.467 10 F HN 0.610 nan 8.300 nan 0.000 0.561 11 G N 1.179 110.015 108.800 0.060 0.000 2.641 11 G HA2 0.166 4.116 3.960 -0.017 0.000 0.239 11 G HA3 0.166 4.116 3.960 -0.017 0.000 0.239 11 G C 1.001 175.867 174.900 -0.057 0.000 1.402 11 G CA -0.441 44.674 45.100 0.025 0.000 1.046 11 G HN 0.157 nan 8.290 nan 0.000 0.565 12 R N -0.746 119.751 120.500 -0.005 0.000 2.080 12 R HA -0.068 4.262 4.340 -0.017 0.000 0.236 12 R C 2.410 178.707 176.300 -0.005 0.000 1.137 12 R CA 0.921 57.010 56.100 -0.019 0.000 0.943 12 R CB -0.923 29.388 30.300 0.018 0.000 0.846 12 R HN 0.394 nan 8.270 nan 0.000 0.431 13 I N 0.195 120.800 120.570 0.058 0.000 2.252 13 I HA -0.089 4.071 4.170 -0.017 0.000 0.245 13 I C 2.477 178.643 176.117 0.083 0.000 1.102 13 I CA 1.354 62.722 61.300 0.114 0.000 1.385 13 I CB -1.898 36.220 38.000 0.196 0.000 1.064 13 I HN 0.209 nan 8.210 nan 0.000 0.414 14 G N 1.420 110.262 108.800 0.068 0.000 2.514 14 G HA2 -0.273 3.676 3.960 -0.017 0.000 0.217 14 G HA3 -0.273 3.676 3.960 -0.017 0.000 0.217 14 G C 1.863 176.728 174.900 -0.058 0.000 1.198 14 G CA 0.650 45.801 45.100 0.085 0.000 0.780 14 G HN 0.328 nan 8.290 nan 0.000 0.565 15 R N -0.089 120.147 120.500 -0.439 0.000 2.081 15 R HA 0.057 4.387 4.340 -0.017 0.000 0.235 15 R C 2.685 178.898 176.300 -0.145 0.000 1.131 15 R CA 1.052 56.760 56.100 -0.653 0.000 0.960 15 R CB -0.576 29.224 30.300 -0.832 0.000 0.856 15 R HN 0.337 nan 8.270 nan 0.000 0.436 16 L N 0.234 121.418 121.223 -0.064 0.000 2.141 16 L HA -0.100 4.230 4.340 -0.017 0.000 0.209 16 L C 2.674 179.586 176.870 0.070 0.000 1.094 16 L CA 1.034 55.890 54.840 0.027 0.000 0.763 16 L CB -0.587 41.491 42.059 0.031 0.000 0.908 16 L HN 0.250 nan 8.230 nan 0.000 0.437 17 A N -0.101 122.767 122.820 0.080 0.000 1.897 17 A HA -0.233 4.076 4.320 -0.017 0.000 0.215 17 A C 2.157 179.810 177.584 0.114 0.000 1.181 17 A CA 1.063 53.147 52.037 0.079 0.000 0.620 17 A CB -0.721 18.329 19.000 0.082 0.000 0.821 17 A HN 0.364 nan 8.150 nan 0.000 0.443 18 F N 0.961 120.947 119.950 0.060 0.000 2.065 18 F HA -0.253 4.267 4.527 -0.012 0.000 0.298 18 F C 2.493 178.351 175.800 0.097 0.000 1.112 18 F CA 2.222 60.292 58.000 0.117 0.000 1.212 18 F CB -0.192 38.953 39.000 0.243 0.000 0.975 18 F HN 0.118 nan 8.300 nan 0.000 0.476 19 R N -0.362 120.333 120.500 0.326 0.000 2.091 19 R HA -0.223 4.106 4.340 -0.017 0.000 0.238 19 R C 2.308 178.667 176.300 0.098 0.000 1.136 19 R CA 1.691 57.960 56.100 0.282 0.000 0.959 19 R CB -0.530 29.931 30.300 0.270 0.000 0.856 19 R HN 0.186 nan 8.270 nan 0.000 0.437 20 R N 1.320 121.844 120.500 0.041 0.000 2.075 20 R HA -0.018 4.312 4.340 -0.017 0.000 0.232 20 R C 2.022 178.284 176.300 -0.064 0.000 1.126 20 R CA 1.272 57.363 56.100 -0.015 0.000 0.963 20 R CB -0.502 29.783 30.300 -0.024 0.000 0.858 20 R HN 0.186 nan 8.270 nan 0.000 0.435 21 I N 0.832 121.341 120.570 -0.103 0.000 2.335 21 I HA -0.304 3.856 4.170 -0.017 0.000 0.251 21 I C 1.890 177.906 176.117 -0.168 0.000 1.129 21 I CA 1.086 62.296 61.300 -0.150 0.000 1.402 21 I CB -0.295 37.594 38.000 -0.186 0.000 1.069 21 I HN 0.242 nan 8.210 nan 0.000 0.424 22 Q N 0.572 120.260 119.800 -0.187 0.000 2.308 22 Q HA -0.226 4.104 4.340 -0.017 0.000 0.209 22 Q C 1.405 177.363 176.000 -0.070 0.000 0.985 22 Q CA 1.445 57.177 55.803 -0.118 0.000 0.881 22 Q CB -0.220 28.515 28.738 -0.006 0.000 0.917 22 Q HN 0.637 nan 8.270 nan 0.000 0.443 23 E N -0.692 119.468 120.200 -0.067 0.000 2.526 23 E HA 0.127 4.466 4.350 -0.017 0.000 0.208 23 E C -0.635 175.926 176.600 -0.065 0.000 0.997 23 E CA -0.120 56.245 56.400 -0.058 0.000 0.961 23 E CB 1.246 30.916 29.700 -0.051 0.000 1.030 23 E HN -0.099 nan 8.360 nan 0.000 0.483 24 V N 2.945 122.813 119.914 -0.076 0.000 2.350 24 V HA 0.142 4.251 4.120 -0.017 0.000 0.285 24 V C -0.099 175.953 176.094 -0.070 0.000 1.014 24 V CA -0.820 61.435 62.300 -0.076 0.000 0.831 24 V CB 1.406 33.174 31.823 -0.091 0.000 1.000 24 V HN 0.058 nan 8.190 nan 0.000 0.433 25 E N 2.878 123.044 120.200 -0.057 0.000 2.373 25 E HA 0.425 4.765 4.350 -0.017 0.000 0.267 25 E C 1.250 177.821 176.600 -0.049 0.000 1.032 25 E CA 0.837 57.207 56.400 -0.050 0.000 0.889 25 E CB 1.151 30.828 29.700 -0.038 0.000 0.984 25 E HN 1.000 nan 8.360 nan 0.000 0.425 26 G N 1.241 110.012 108.800 -0.048 0.000 2.213 26 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.226 26 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.226 26 G C -0.248 174.618 174.900 -0.055 0.000 0.992 26 G CA -0.220 44.852 45.100 -0.046 0.000 0.632 26 G HN 0.307 nan 8.290 nan 0.000 0.511 27 L N 0.772 121.955 121.223 -0.067 0.000 2.346 27 L HA 0.842 5.172 4.340 -0.017 0.000 0.276 27 L C -0.175 176.642 176.870 -0.089 0.000 1.006 27 L CA -1.173 53.621 54.840 -0.078 0.000 0.817 27 L CB 1.875 43.883 42.059 -0.086 0.000 1.272 27 L HN 0.302 nan 8.230 nan 0.000 0.421 28 E N 1.944 122.091 120.200 -0.088 0.000 2.291 28 E HA 0.422 4.762 4.350 -0.017 0.000 0.276 28 E C -1.683 174.866 176.600 -0.085 0.000 0.896 28 E CA -0.529 55.816 56.400 -0.091 0.000 0.774 28 E CB 2.226 31.887 29.700 -0.066 0.000 1.227 28 E HN 0.294 nan 8.360 nan 0.000 0.413 29 V N 5.380 125.238 119.914 -0.093 0.000 2.389 29 V HA 0.058 4.168 4.120 -0.017 0.000 0.264 29 V C 1.203 177.299 176.094 0.005 0.000 1.049 29 V CA -0.025 62.261 62.300 -0.023 0.000 0.932 29 V CB 0.859 32.722 31.823 0.068 0.000 1.011 29 V HN 0.671 nan 8.190 nan 0.000 0.475 30 V N 2.196 122.101 119.914 -0.015 0.000 3.565 30 V HA 0.714 4.824 4.120 -0.017 0.000 0.260 30 V C 0.658 176.761 176.094 0.014 0.000 1.231 30 V CA 0.795 63.090 62.300 -0.009 0.000 1.100 30 V CB 0.152 31.970 31.823 -0.007 0.000 0.807 30 V HN 0.849 nan 8.190 nan 0.000 0.454 31 A N -0.628 122.219 122.820 0.044 0.000 2.594 31 A HA 0.823 5.133 4.320 -0.017 0.000 0.295 31 A C -1.280 176.393 177.584 0.147 0.000 1.071 31 A CA -0.411 51.713 52.037 0.145 0.000 0.685 31 A CB 2.210 21.495 19.000 0.475 0.000 1.285 31 A HN 0.355 nan 8.150 nan 0.000 0.405 32 V N 1.383 121.385 119.914 0.148 0.000 2.735 32 V HA 0.616 4.726 4.120 -0.017 0.000 0.310 32 V C -0.629 175.639 176.094 0.290 0.000 1.061 32 V CA -0.655 61.727 62.300 0.136 0.000 0.913 32 V CB 2.218 33.924 31.823 -0.194 0.000 1.005 32 V HN 0.986 nan 8.190 nan 0.000 0.428 33 N N 2.671 121.577 118.700 0.343 0.000 2.238 33 N HA 0.594 5.323 4.740 -0.017 0.000 0.302 33 N C -1.132 174.526 175.510 0.246 0.000 1.072 33 N CA -0.398 52.846 53.050 0.323 0.000 0.792 33 N CB 2.242 40.948 38.487 0.366 0.000 1.425 33 N HN 0.836 nan 8.380 nan 0.000 0.478 34 D N 1.527 122.038 120.400 0.186 0.000 3.309 34 D HA 0.325 4.955 4.640 -0.017 0.000 0.335 34 D C -0.838 175.527 176.300 0.107 0.000 1.393 34 D CA -0.240 53.858 54.000 0.163 0.000 0.963 34 D CB 0.636 41.544 40.800 0.180 0.000 1.431 34 D HN 0.433 nan 8.370 nan 0.000 0.583 35 L N 0.943 122.214 121.223 0.081 0.000 3.289 35 L HA 0.290 4.620 4.340 -0.017 0.000 0.291 35 L C 0.380 177.273 176.870 0.037 0.000 1.279 35 L CA 0.068 54.934 54.840 0.044 0.000 1.025 35 L CB 1.297 43.365 42.059 0.016 0.000 1.413 35 L HN 0.175 nan 8.230 nan 0.000 0.593 36 T N -1.115 113.467 114.554 0.046 0.000 2.696 36 T HA 0.403 4.743 4.350 -0.017 0.000 0.291 36 T C -1.682 173.032 174.700 0.022 0.000 1.095 36 T CA -0.478 61.642 62.100 0.034 0.000 1.026 36 T CB 1.964 70.859 68.868 0.045 0.000 1.390 36 T HN 0.276 nan 8.240 nan 0.000 0.513 37 D N -0.144 120.261 120.400 0.009 0.000 2.440 37 D HA 0.370 5.000 4.640 -0.017 0.000 0.258 37 D C 0.554 176.845 176.300 -0.015 0.000 1.092 37 D CA -0.486 53.513 54.000 -0.002 0.000 1.016 37 D CB 0.351 41.149 40.800 -0.005 0.000 1.141 37 D HN 0.397 nan 8.370 nan 0.000 0.552 38 D N -0.462 119.928 120.400 -0.016 0.000 2.144 38 D HA -0.159 4.471 4.640 -0.017 0.000 0.200 38 D C 1.218 177.480 176.300 -0.063 0.000 0.978 38 D CA 1.194 55.178 54.000 -0.027 0.000 0.833 38 D CB -0.183 40.635 40.800 0.030 0.000 0.961 38 D HN 0.612 nan 8.370 nan 0.000 0.470 39 D N 0.174 120.556 120.400 -0.030 0.000 2.116 39 D HA -0.210 4.420 4.640 -0.017 0.000 0.193 39 D C 1.994 178.285 176.300 -0.016 0.000 0.998 39 D CA 1.195 55.181 54.000 -0.023 0.000 0.836 39 D CB -0.022 40.766 40.800 -0.021 0.000 0.951 39 D HN -0.005 nan 8.370 nan 0.000 0.449 40 M N -0.467 119.123 119.600 -0.016 0.000 2.123 40 M HA 0.048 4.518 4.480 -0.017 0.000 0.263 40 M C 1.846 178.159 176.300 0.021 0.000 1.069 40 M CA 1.308 56.618 55.300 0.018 0.000 1.133 40 M CB -0.292 32.318 32.600 0.018 0.000 1.356 40 M HN 0.143 nan 8.290 nan 0.000 0.415 41 L N -0.287 120.901 121.223 -0.059 0.000 2.012 41 L HA -0.167 4.163 4.340 -0.017 0.000 0.210 41 L C 2.559 179.234 176.870 -0.324 0.000 1.073 41 L CA 1.333 56.094 54.840 -0.132 0.000 0.748 41 L CB -1.241 40.636 42.059 -0.303 0.000 0.891 41 L HN 0.438 nan 8.230 nan 0.000 0.431 42 A N -0.831 121.709 122.820 -0.467 0.000 1.930 42 A HA -0.272 4.038 4.320 -0.017 0.000 0.217 42 A C 2.093 179.554 177.584 -0.205 0.000 1.175 42 A CA 1.779 53.520 52.037 -0.494 0.000 0.627 42 A CB -0.785 18.012 19.000 -0.338 0.000 0.815 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 H N -0.088 118.903 119.070 -0.131 0.000 2.357 43 H HA 0.038 4.595 4.556 0.001 0.000 0.301 43 H C 1.664 177.003 175.328 0.018 0.000 1.082 43 H CA 1.921 57.973 56.048 0.007 0.000 1.342 43 H CB -0.169 29.629 29.762 0.060 0.000 1.389 43 H HN 0.364 nan 8.280 nan 0.000 0.511 44 L N -0.377 120.850 121.223 0.006 0.000 2.240 44 L HA -0.062 4.268 4.340 -0.017 0.000 0.211 44 L C 2.234 179.003 176.870 -0.169 0.000 1.106 44 L CA 0.332 55.142 54.840 -0.050 0.000 0.793 44 L CB -0.253 41.810 42.059 0.006 0.000 0.927 44 L HN 0.302 nan 8.230 nan 0.000 0.446 45 L N 0.284 121.372 121.223 -0.225 0.000 2.005 45 L HA -0.183 4.147 4.340 -0.017 0.000 0.207 45 L C 2.462 179.134 176.870 -0.330 0.000 1.072 45 L CA 1.880 56.513 54.840 -0.346 0.000 0.744 45 L CB -0.471 41.327 42.059 -0.435 0.000 0.895 45 L HN 0.050 nan 8.230 nan 0.000 0.433 46 K N -1.690 118.492 120.400 -0.364 0.000 2.097 46 K HA -0.105 4.205 4.320 -0.017 0.000 0.206 46 K C -0.364 175.901 176.600 -0.558 0.000 1.049 46 K CA 1.079 57.091 56.287 -0.458 0.000 0.933 46 K CB -0.089 31.962 32.500 -0.748 0.000 0.717 46 K HN 0.195 nan 8.250 nan 0.000 0.442 47 Y N -0.171 120.018 120.300 -0.185 0.000 2.409 47 Y HA 0.337 4.875 4.550 -0.020 0.000 0.343 47 Y C -0.670 175.156 175.900 -0.124 0.000 0.973 47 Y CA -1.715 56.283 58.100 -0.170 0.000 1.064 47 Y CB 1.739 40.015 38.460 -0.306 0.000 1.207 47 Y HN -0.135 nan 8.280 nan 0.000 0.452 48 D N 1.132 121.590 120.400 0.095 0.000 2.613 48 D HA 0.155 4.785 4.640 -0.017 0.000 0.230 48 D C 0.253 176.577 176.300 0.040 0.000 1.365 48 D CA -0.110 53.913 54.000 0.037 0.000 0.976 48 D CB 1.942 42.750 40.800 0.012 0.000 1.415 48 D HN 0.599 nan 8.370 nan 0.000 0.589 49 T N 2.716 117.288 114.554 0.030 0.000 2.635 49 T HA -0.154 4.186 4.350 -0.017 0.000 0.267 49 T C 1.780 176.486 174.700 0.011 0.000 1.040 49 T CA 1.278 63.393 62.100 0.024 0.000 1.156 49 T CB 0.096 68.980 68.868 0.026 0.000 0.863 49 T HN 0.450 nan 8.240 nan 0.000 0.430 50 M N 0.230 119.828 119.600 -0.003 0.000 2.534 50 M HA 0.206 4.676 4.480 -0.017 0.000 0.263 50 M C 1.925 178.217 176.300 -0.012 0.000 1.152 50 M CA 0.866 56.155 55.300 -0.018 0.000 1.145 50 M CB -0.528 32.046 32.600 -0.042 0.000 1.333 50 M HN 0.149 nan 8.290 nan 0.000 0.477 51 Q N 0.396 120.194 119.800 -0.002 0.000 2.392 51 Q HA 0.341 4.671 4.340 -0.017 0.000 0.203 51 Q C 0.804 176.813 176.000 0.016 0.000 0.917 51 Q CA 0.580 56.385 55.803 0.003 0.000 0.939 51 Q CB 0.656 29.398 28.738 0.007 0.000 1.063 51 Q HN 0.566 nan 8.270 nan 0.000 0.516 52 G N 1.626 110.441 108.800 0.025 0.000 2.756 52 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.678 52 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.678 52 G C -0.927 174.006 174.900 0.055 0.000 1.349 52 G CA -0.817 44.305 45.100 0.036 0.000 0.847 52 G HN 0.217 nan 8.290 nan 0.000 0.548 53 R N -0.824 119.711 120.500 0.059 0.000 2.590 53 R HA 0.366 4.696 4.340 -0.017 0.000 0.274 53 R C 0.652 176.987 176.300 0.058 0.000 1.061 53 R CA -0.299 55.831 56.100 0.050 0.000 1.081 53 R CB 0.271 30.601 30.300 0.050 0.000 0.984 53 R HN 0.523 nan 8.270 nan 0.000 0.448 54 F N 2.341 122.227 119.950 -0.106 0.000 2.572 54 F HA -0.101 4.417 4.527 -0.016 0.000 0.370 54 F C 1.674 177.446 175.800 -0.048 0.000 1.103 54 F CA 0.484 58.445 58.000 -0.065 0.000 1.286 54 F CB 0.718 39.669 39.000 -0.081 0.000 1.105 54 F HN 0.708 nan 8.300 nan 0.000 0.583 55 T N 2.888 117.067 114.554 -0.624 0.000 2.639 55 T HA 0.079 4.419 4.350 -0.017 0.000 0.261 55 T C 1.505 175.867 174.700 -0.563 0.000 1.053 55 T CA 0.738 62.541 62.100 -0.496 0.000 1.158 55 T CB -1.257 67.394 68.868 -0.361 0.000 0.863 55 T HN 0.713 nan 8.240 nan 0.000 0.413 56 G N 1.417 109.652 108.800 -0.942 0.000 2.413 56 G HA2 0.365 4.315 3.960 -0.017 0.000 0.300 56 G HA3 0.365 4.315 3.960 -0.017 0.000 0.300 56 G C -0.675 174.195 174.900 -0.050 0.000 1.370 56 G CA -0.397 44.468 45.100 -0.392 0.000 1.110 56 G HN 0.617 nan 8.290 nan 0.000 0.596 57 E N -1.920 118.352 120.200 0.119 0.000 2.195 57 E HA 0.577 4.917 4.350 -0.017 0.000 0.271 57 E C -0.680 176.063 176.600 0.237 0.000 0.923 57 E CA -0.483 56.005 56.400 0.146 0.000 0.790 57 E CB 2.290 32.039 29.700 0.082 0.000 1.155 57 E HN 0.232 nan 8.360 nan 0.000 0.402 58 V N 1.830 121.846 119.914 0.170 0.000 2.588 58 V HA 0.485 4.595 4.120 -0.017 0.000 0.304 58 V C -0.630 175.517 176.094 0.088 0.000 1.042 58 V CA -0.744 61.638 62.300 0.137 0.000 0.877 58 V CB 1.876 33.719 31.823 0.033 0.000 0.996 58 V HN 0.627 nan 8.190 nan 0.000 0.425 59 E N 2.751 123.021 120.200 0.117 0.000 2.278 59 E HA 0.483 4.823 4.350 -0.017 0.000 0.272 59 E C -1.358 175.313 176.600 0.120 0.000 0.890 59 E CA -0.573 55.882 56.400 0.092 0.000 0.770 59 E CB 2.548 32.295 29.700 0.078 0.000 1.212 59 E HN 0.479 nan 8.360 nan 0.000 0.415 60 V N 4.249 124.215 119.914 0.086 0.000 2.599 60 V HA 0.082 4.192 4.120 -0.017 0.000 0.300 60 V C 0.614 176.748 176.094 0.065 0.000 1.034 60 V CA 0.291 62.646 62.300 0.090 0.000 1.115 60 V CB 0.416 32.266 31.823 0.046 0.000 0.934 60 V HN 0.478 nan 8.190 nan 0.000 0.485 61 V N 1.485 121.433 119.914 0.056 0.000 3.119 61 V HA 0.604 4.714 4.120 -0.017 0.000 0.311 61 V C 0.837 176.929 176.094 -0.005 0.000 1.259 61 V CA -0.548 61.762 62.300 0.017 0.000 1.067 61 V CB 1.648 33.471 31.823 -0.000 0.000 1.123 61 V HN 0.524 nan 8.190 nan 0.000 0.463 62 D N 1.499 121.889 120.400 -0.017 0.000 2.092 62 D HA -0.042 4.588 4.640 -0.017 0.000 0.193 62 D C 1.789 178.056 176.300 -0.054 0.000 0.994 62 D CA 2.520 56.504 54.000 -0.027 0.000 0.828 62 D CB -0.467 40.321 40.800 -0.021 0.000 0.963 62 D HN 0.915 nan 8.370 nan 0.000 0.450 63 G N -1.994 106.757 108.800 -0.081 0.000 3.088 63 G HA2 0.462 4.412 3.960 -0.017 0.000 0.212 63 G HA3 0.462 4.412 3.960 -0.017 0.000 0.212 63 G C 0.690 175.462 174.900 -0.213 0.000 1.173 63 G CA 0.555 45.571 45.100 -0.140 0.000 0.779 63 G HN 0.642 nan 8.290 nan 0.000 0.540 64 G N -0.170 108.544 108.800 -0.142 0.000 2.458 64 G HA2 0.400 4.350 3.960 -0.017 0.000 0.066 64 G HA3 0.400 4.350 3.960 -0.017 0.000 0.066 64 G C -0.964 173.953 174.900 0.029 0.000 0.986 64 G CA -0.144 44.873 45.100 -0.139 0.000 1.131 64 G HN 0.863 nan 8.290 nan 0.000 0.453 65 F N -0.618 119.250 119.950 -0.137 0.000 2.654 65 F HA 0.890 5.408 4.527 -0.015 0.000 0.308 65 F C -0.730 175.033 175.800 -0.062 0.000 1.108 65 F CA -1.307 56.632 58.000 -0.102 0.000 0.957 65 F CB 1.778 40.697 39.000 -0.135 0.000 1.309 65 F HN 0.559 nan 8.300 nan 0.000 0.446 66 R N 1.948 122.504 120.500 0.094 0.000 2.294 66 R HA 0.797 5.127 4.340 -0.017 0.000 0.319 66 R C -2.026 174.376 176.300 0.169 0.000 0.984 66 R CA -0.661 55.476 56.100 0.061 0.000 0.861 66 R CB 1.665 31.996 30.300 0.051 0.000 1.104 66 R HN 0.749 nan 8.270 nan 0.000 0.451 67 V N 5.688 125.715 119.914 0.188 0.000 2.407 67 V HA 0.228 4.338 4.120 -0.017 0.000 0.291 67 V C -0.204 176.035 176.094 0.241 0.000 1.018 67 V CA -0.812 61.670 62.300 0.302 0.000 0.842 67 V CB 1.193 33.297 31.823 0.469 0.000 0.996 67 V HN 1.100 nan 8.190 nan 0.000 0.426 68 N N 4.263 123.089 118.700 0.211 0.000 2.714 68 N HA -0.229 4.501 4.740 -0.017 0.000 0.253 68 N C 1.204 176.766 175.510 0.087 0.000 1.024 68 N CA 0.609 53.739 53.050 0.133 0.000 0.726 68 N CB -0.770 37.798 38.487 0.136 0.000 0.908 68 N HN 1.351 nan 8.380 nan 0.000 0.542 69 G N -0.848 107.997 108.800 0.075 0.000 2.353 69 G HA2 -0.408 3.542 3.960 -0.017 0.000 0.258 69 G HA3 -0.408 3.542 3.960 -0.017 0.000 0.258 69 G C 0.097 175.019 174.900 0.036 0.000 1.013 69 G CA 1.075 46.204 45.100 0.047 0.000 0.622 69 G HN 0.489 nan 8.290 nan 0.000 0.535 70 K N 1.108 121.536 120.400 0.047 0.000 2.172 70 K HA 0.464 4.774 4.320 -0.017 0.000 0.276 70 K C 0.006 176.604 176.600 -0.003 0.000 1.013 70 K CA -0.515 55.785 56.287 0.022 0.000 0.913 70 K CB 1.670 34.185 32.500 0.025 0.000 1.055 70 K HN 0.318 nan 8.250 nan 0.000 0.461 71 E N 2.423 122.599 120.200 -0.041 0.000 2.290 71 E HA 0.110 4.450 4.350 -0.017 0.000 0.277 71 E C -1.032 175.468 176.600 -0.166 0.000 1.035 71 E CA -0.454 55.883 56.400 -0.104 0.000 0.873 71 E CB 0.904 30.554 29.700 -0.084 0.000 1.029 71 E HN 0.198 nan 8.360 nan 0.000 0.419 72 V N 5.691 125.395 119.914 -0.351 0.000 2.435 72 V HA 0.232 4.342 4.120 -0.017 0.000 0.290 72 V C 0.008 175.792 176.094 -0.517 0.000 1.030 72 V CA -0.961 61.069 62.300 -0.450 0.000 0.881 72 V CB 1.498 32.876 31.823 -0.741 0.000 0.983 72 V HN 0.559 nan 8.190 nan 0.000 0.445 73 K N 3.072 123.282 120.400 -0.318 0.000 2.218 73 K HA 0.500 4.810 4.320 -0.017 0.000 0.276 73 K C 0.230 176.526 176.600 -0.507 0.000 1.022 73 K CA 0.015 56.071 56.287 -0.385 0.000 0.946 73 K CB 1.536 33.893 32.500 -0.238 0.000 1.000 73 K HN 0.894 nan 8.250 nan 0.000 0.468 74 S N 1.677 116.983 115.700 -0.656 0.000 2.600 74 S HA 0.837 5.297 4.470 -0.017 0.000 0.300 74 S C -0.685 173.417 174.600 -0.831 0.000 1.087 74 S CA -0.764 57.133 58.200 -0.505 0.000 0.965 74 S CB 0.958 64.058 63.200 -0.167 0.000 1.089 74 S HN 0.383 nan 8.310 nan 0.000 0.496 75 F N 0.011 119.971 119.950 0.018 0.000 2.643 75 F HA 0.630 5.148 4.527 -0.015 0.000 0.314 75 F C -0.037 175.766 175.800 0.005 0.000 1.096 75 F CA -0.840 57.156 58.000 -0.006 0.000 0.953 75 F CB 2.603 41.578 39.000 -0.041 0.000 1.345 75 F HN 0.742 nan 8.300 nan 0.000 0.468 76 S N 0.492 116.302 115.700 0.185 0.000 2.317 76 S HA 0.415 4.875 4.470 -0.017 0.000 0.144 76 S C -1.205 173.435 174.600 0.067 0.000 1.660 76 S CA -0.597 57.665 58.200 0.103 0.000 1.273 76 S CB 0.704 63.941 63.200 0.062 0.000 1.330 76 S HN 0.538 nan 8.310 nan 0.000 0.395 77 E N 3.095 123.328 120.200 0.054 0.000 2.141 77 E HA 0.450 4.790 4.350 -0.017 0.000 0.259 77 E C -1.944 174.654 176.600 -0.002 0.000 0.883 77 E CA -2.342 54.053 56.400 -0.008 0.000 0.744 77 E CB 1.327 30.974 29.700 -0.088 0.000 1.150 77 E HN 0.216 nan 8.360 nan 0.000 0.420 78 P HA -0.069 nan 4.420 nan 0.000 0.222 78 P C -0.216 177.117 177.300 0.055 0.000 1.147 78 P CA 0.669 63.773 63.100 0.006 0.000 0.790 78 P CB 0.320 31.996 31.700 -0.040 0.000 0.780 79 D N -0.248 120.162 120.400 0.018 0.000 2.412 79 D HA 0.361 4.991 4.640 -0.017 0.000 0.224 79 D C 1.218 177.487 176.300 -0.053 0.000 1.093 79 D CA -0.642 53.381 54.000 0.039 0.000 0.850 79 D CB 1.135 41.930 40.800 -0.008 0.000 1.046 79 D HN -0.137 nan 8.370 nan 0.000 0.507 80 A N 3.185 125.960 122.820 -0.076 0.000 1.948 80 A HA -0.220 4.090 4.320 -0.017 0.000 0.220 80 A C 2.111 179.469 177.584 -0.376 0.000 1.177 80 A CA 2.129 53.917 52.037 -0.415 0.000 0.636 80 A CB -0.730 17.598 19.000 -1.120 0.000 0.815 80 A HN 0.644 nan 8.150 nan 0.000 0.449 81 S N -0.375 115.188 115.700 -0.228 0.000 2.493 81 S HA -0.131 4.329 4.470 -0.017 0.000 0.243 81 S C 1.393 175.872 174.600 -0.202 0.000 0.991 81 S CA 1.410 59.505 58.200 -0.175 0.000 0.957 81 S CB -0.270 62.879 63.200 -0.084 0.000 0.756 81 S HN 0.570 nan 8.310 nan 0.000 0.521 82 K N 0.602 120.855 120.400 -0.245 0.000 2.374 82 K HA 0.324 4.634 4.320 -0.017 0.000 0.196 82 K C 0.190 176.538 176.600 -0.419 0.000 1.023 82 K CA -0.131 56.001 56.287 -0.258 0.000 1.103 82 K CB -0.053 32.329 32.500 -0.196 0.000 0.848 82 K HN 0.433 nan 8.250 nan 0.000 0.528 83 L N 3.788 124.620 121.223 -0.651 0.000 2.426 83 L HA 0.078 4.408 4.340 -0.017 0.000 0.271 83 L C -1.611 174.686 176.870 -0.954 0.000 1.169 83 L CA -1.408 52.752 54.840 -1.134 0.000 0.836 83 L CB 0.206 41.073 42.059 -1.987 0.000 1.112 83 L HN -0.122 nan 8.230 nan 0.000 0.465 84 P HA -0.020 nan 4.420 nan 0.000 0.220 84 P C 0.508 177.785 177.300 -0.039 0.000 1.778 84 P CA 0.094 62.959 63.100 -0.390 0.000 0.912 84 P CB -0.238 31.255 31.700 -0.346 0.000 1.861 85 W N 0.567 121.789 121.300 -0.130 0.000 2.363 85 W HA -0.080 4.569 4.660 -0.018 0.000 0.296 85 W C 2.327 178.824 176.519 -0.038 0.000 1.212 85 W CA 0.030 57.336 57.345 -0.065 0.000 1.260 85 W CB -0.227 29.215 29.460 -0.030 0.000 1.131 85 W HN 0.134 nan 8.180 nan 0.000 0.530 86 K N 1.069 121.584 120.400 0.193 0.000 2.026 86 K HA -0.199 4.111 4.320 -0.017 0.000 0.208 86 K C 1.072 177.720 176.600 0.080 0.000 1.048 86 K CA 2.202 58.553 56.287 0.105 0.000 0.929 86 K CB -0.274 32.261 32.500 0.059 0.000 0.713 86 K HN 0.094 nan 8.250 nan 0.000 0.439 87 D N 0.477 120.919 120.400 0.070 0.000 2.269 87 D HA -0.089 4.541 4.640 -0.017 0.000 0.208 87 D C 1.526 177.877 176.300 0.085 0.000 0.963 87 D CA 0.679 54.715 54.000 0.061 0.000 0.864 87 D CB 0.103 40.930 40.800 0.044 0.000 0.936 87 D HN 0.180 nan 8.370 nan 0.000 0.505 88 L N 0.012 121.313 121.223 0.130 0.000 2.554 88 L HA 0.103 4.433 4.340 -0.017 0.000 0.226 88 L C -0.217 176.699 176.870 0.078 0.000 1.137 88 L CA 0.103 55.023 54.840 0.135 0.000 0.863 88 L CB -0.681 41.514 42.059 0.228 0.000 0.985 88 L HN 0.046 nan 8.230 nan 0.000 0.451 89 N N 0.038 118.778 118.700 0.067 0.000 2.740 89 N HA -0.169 4.561 4.740 -0.017 0.000 0.248 89 N C -0.389 175.117 175.510 -0.007 0.000 1.062 89 N CA -0.064 53.004 53.050 0.030 0.000 0.704 89 N CB -0.957 37.541 38.487 0.017 0.000 0.968 89 N HN 0.079 nan 8.380 nan 0.000 0.547 90 I N 0.957 121.512 120.570 -0.025 0.000 2.618 90 I HA -0.027 4.132 4.170 -0.017 0.000 0.284 90 I C 1.508 177.550 176.117 -0.125 0.000 1.146 90 I CA 0.294 61.510 61.300 -0.141 0.000 1.425 90 I CB 0.523 38.309 38.000 -0.357 0.000 1.383 90 I HN 0.230 nan 8.210 nan 0.000 0.562 91 D N 5.126 125.449 120.400 -0.128 0.000 2.202 91 D HA 0.045 4.674 4.640 -0.017 0.000 0.214 91 D C 0.261 176.487 176.300 -0.122 0.000 0.967 91 D CA 1.314 55.255 54.000 -0.099 0.000 0.871 91 D CB 0.552 41.306 40.800 -0.076 0.000 1.020 91 D HN 0.265 nan 8.370 nan 0.000 0.474 92 V N 1.456 121.271 119.914 -0.164 0.000 2.709 92 V HA 0.293 4.403 4.120 -0.017 0.000 0.308 92 V C -0.087 175.843 176.094 -0.274 0.000 1.062 92 V CA -0.930 61.266 62.300 -0.173 0.000 0.901 92 V CB 2.771 34.528 31.823 -0.110 0.000 1.003 92 V HN -0.217 nan 8.190 nan 0.000 0.425 93 V N 4.965 124.685 119.914 -0.323 0.000 2.407 93 V HA 0.356 4.466 4.120 -0.017 0.000 0.278 93 V C 0.103 176.056 176.094 -0.235 0.000 1.037 93 V CA -0.454 61.594 62.300 -0.419 0.000 0.900 93 V CB 1.601 33.003 31.823 -0.703 0.000 0.983 93 V HN 0.649 nan 8.190 nan 0.000 0.459 94 L N 4.330 125.462 121.223 -0.152 0.000 2.295 94 L HA 0.331 4.661 4.340 -0.017 0.000 0.288 94 L C 0.316 177.185 176.870 -0.001 0.000 1.079 94 L CA -0.221 54.597 54.840 -0.038 0.000 0.830 94 L CB 0.950 43.021 42.059 0.019 0.000 1.200 94 L HN 0.688 nan 8.230 nan 0.000 0.438 95 E N 3.299 123.519 120.200 0.033 0.000 2.014 95 E HA 0.161 4.501 4.350 -0.017 0.000 0.275 95 E C -0.443 176.277 176.600 0.201 0.000 0.997 95 E CA -0.328 56.142 56.400 0.117 0.000 0.804 95 E CB 0.526 30.312 29.700 0.143 0.000 1.090 95 E HN 0.528 nan 8.360 nan 0.000 0.401 96 C N 3.138 122.575 119.300 0.228 0.000 3.115 96 C HA 0.150 4.600 4.460 -0.017 0.000 0.277 96 C C 1.703 176.848 174.990 0.258 0.000 1.460 96 C CA 0.335 59.490 59.018 0.228 0.000 1.789 96 C CB -1.066 26.797 27.740 0.206 0.000 2.674 96 C HN 0.832 nan 8.230 nan 0.000 0.582 97 T N -2.571 112.181 114.554 0.330 0.000 3.035 97 T HA 0.275 4.615 4.350 -0.017 0.000 0.259 97 T C 1.790 176.745 174.700 0.424 0.000 1.078 97 T CA 1.572 63.910 62.100 0.396 0.000 1.132 97 T CB -0.077 69.099 68.868 0.512 0.000 0.900 97 T HN 0.964 nan 8.240 nan 0.000 0.480 98 G N 0.487 109.472 108.800 0.307 0.000 2.175 98 G HA2 -0.218 3.732 3.960 -0.017 0.000 0.244 98 G HA3 -0.218 3.732 3.960 -0.017 0.000 0.244 98 G C 0.409 175.278 174.900 -0.051 0.000 0.982 98 G CA 0.176 45.342 45.100 0.109 0.000 0.641 98 G HN 0.556 nan 8.290 nan 0.000 0.527 99 F N -0.612 119.395 119.950 0.096 0.000 2.682 99 F HA 0.477 4.994 4.527 -0.016 0.000 0.308 99 F C 0.903 176.516 175.800 -0.312 0.000 1.093 99 F CA -0.272 57.664 58.000 -0.107 0.000 1.244 99 F CB 0.677 39.568 39.000 -0.180 0.000 1.052 99 F HN 0.189 nan 8.300 nan 0.000 0.573 100 Y N -0.477 119.952 120.300 0.214 0.000 2.634 100 Y HA 0.142 4.681 4.550 -0.018 0.000 0.292 100 Y C 0.979 176.957 175.900 0.130 0.000 0.996 100 Y CA -0.767 57.434 58.100 0.169 0.000 1.165 100 Y CB 0.020 38.602 38.460 0.204 0.000 1.194 100 Y HN -0.103 nan 8.280 nan 0.000 0.585 101 T N -2.449 112.203 114.554 0.163 0.000 3.419 101 T HA 0.310 4.650 4.350 -0.017 0.000 0.228 101 T C -0.473 174.283 174.700 0.094 0.000 0.939 101 T CA -0.221 61.953 62.100 0.123 0.000 0.992 101 T CB -0.464 68.444 68.868 0.067 0.000 1.186 101 T HN 0.431 nan 8.240 nan 0.000 0.612 102 D N -0.778 119.695 120.400 0.121 0.000 2.717 102 D HA 0.258 4.888 4.640 -0.017 0.000 0.223 102 D C 0.825 177.194 176.300 0.115 0.000 1.240 102 D CA -0.946 53.111 54.000 0.095 0.000 0.801 102 D CB 1.594 42.435 40.800 0.069 0.000 1.556 102 D HN -0.035 nan 8.370 nan 0.000 0.462 103 K N 1.281 121.736 120.400 0.093 0.000 2.063 103 K HA -0.174 4.136 4.320 -0.017 0.000 0.208 103 K C 0.560 177.220 176.600 0.100 0.000 1.048 103 K CA 1.861 58.204 56.287 0.094 0.000 0.928 103 K CB 0.001 32.544 32.500 0.073 0.000 0.713 103 K HN 0.465 nan 8.250 nan 0.000 0.442 104 D N 0.265 120.718 120.400 0.088 0.000 2.162 104 D HA -0.081 4.549 4.640 -0.017 0.000 0.203 104 D C 1.718 178.085 176.300 0.112 0.000 0.967 104 D CA 0.836 54.887 54.000 0.084 0.000 0.840 104 D CB 0.079 40.917 40.800 0.063 0.000 0.972 104 D HN 0.239 nan 8.370 nan 0.000 0.482 105 K N 0.847 121.329 120.400 0.137 0.000 2.032 105 K HA -0.079 4.231 4.320 -0.017 0.000 0.209 105 K C 2.072 178.855 176.600 0.306 0.000 1.048 105 K CA 1.255 57.671 56.287 0.216 0.000 0.927 105 K CB -0.045 32.574 32.500 0.197 0.000 0.712 105 K HN -0.008 nan 8.250 nan 0.000 0.441 106 A N 0.657 123.635 122.820 0.263 0.000 2.067 106 A HA -0.177 4.133 4.320 -0.017 0.000 0.219 106 A C 1.929 179.619 177.584 0.176 0.000 1.158 106 A CA 1.132 53.321 52.037 0.254 0.000 0.661 106 A CB -0.317 18.832 19.000 0.249 0.000 0.801 106 A HN 0.242 nan 8.150 nan 0.000 0.452 107 Q N -0.144 119.738 119.800 0.137 0.000 2.368 107 Q HA -0.090 4.240 4.340 -0.017 0.000 0.210 107 Q C 1.948 177.993 176.000 0.075 0.000 0.982 107 Q CA 1.380 57.245 55.803 0.104 0.000 0.884 107 Q CB -0.604 28.184 28.738 0.083 0.000 0.933 107 Q HN 0.652 nan 8.270 nan 0.000 0.460 108 A N -0.307 122.531 122.820 0.030 0.000 1.908 108 A HA -0.252 4.058 4.320 -0.017 0.000 0.218 108 A C 1.688 179.233 177.584 -0.066 0.000 1.181 108 A CA 1.741 53.745 52.037 -0.054 0.000 0.627 108 A CB -0.851 18.075 19.000 -0.124 0.000 0.818 108 A HN 0.518 nan 8.150 nan 0.000 0.445 109 H N -0.354 118.744 119.070 0.047 0.000 2.421 109 H HA -0.089 4.457 4.556 -0.018 0.000 0.298 109 H C 2.058 177.497 175.328 0.184 0.000 1.087 109 H CA 1.614 57.766 56.048 0.174 0.000 1.330 109 H CB -0.157 29.704 29.762 0.164 0.000 1.388 109 H HN 0.417 nan 8.280 nan 0.000 0.526 110 I N 0.636 121.333 120.570 0.211 0.000 2.333 110 I HA -0.135 4.025 4.170 -0.017 0.000 0.246 110 I C 2.059 178.242 176.117 0.109 0.000 1.106 110 I CA 0.806 62.191 61.300 0.141 0.000 1.411 110 I CB -0.930 37.128 38.000 0.097 0.000 1.082 110 I HN 0.174 nan 8.210 nan 0.000 0.420 111 E N 1.131 121.379 120.200 0.080 0.000 2.204 111 E HA -0.114 4.226 4.350 -0.017 0.000 0.195 111 E C 2.185 178.809 176.600 0.039 0.000 0.990 111 E CA 1.177 57.604 56.400 0.046 0.000 0.821 111 E CB -0.042 29.673 29.700 0.024 0.000 0.750 111 E HN 0.471 nan 8.360 nan 0.000 0.477 112 A N -0.351 122.504 122.820 0.059 0.000 2.123 112 A HA 0.220 4.530 4.320 -0.017 0.000 0.214 112 A C 1.717 179.372 177.584 0.119 0.000 1.152 112 A CA 1.053 53.100 52.037 0.017 0.000 0.728 112 A CB 0.140 19.078 19.000 -0.104 0.000 0.814 112 A HN 0.348 nan 8.150 nan 0.000 0.464 113 G N -2.699 106.214 108.800 0.189 0.000 2.370 113 G HA2 0.272 4.221 3.960 -0.017 0.000 0.174 113 G HA3 0.272 4.221 3.960 -0.017 0.000 0.174 113 G C 0.321 175.317 174.900 0.160 0.000 1.002 113 G CA 0.019 45.216 45.100 0.162 0.000 0.730 113 G HN 1.262 nan 8.290 nan 0.000 0.497 114 A N 0.294 123.228 122.820 0.189 0.000 2.386 114 A HA 0.704 5.014 4.320 -0.017 0.000 0.248 114 A C 1.237 178.836 177.584 0.025 0.000 1.082 114 A CA 0.965 53.020 52.037 0.031 0.000 0.789 114 A CB 0.448 19.403 19.000 -0.075 0.000 1.025 114 A HN 0.305 nan 8.150 nan 0.000 0.490 115 K N 0.180 120.570 120.400 -0.017 0.000 2.137 115 K HA 0.044 4.354 4.320 -0.017 0.000 0.202 115 K C 0.007 176.605 176.600 -0.003 0.000 1.052 115 K CA 1.122 57.406 56.287 -0.005 0.000 0.961 115 K CB 0.042 32.532 32.500 -0.017 0.000 0.741 115 K HN 0.673 nan 8.250 nan 0.000 0.452 116 K N 0.082 120.467 120.400 -0.026 0.000 2.536 116 K HA 0.440 4.750 4.320 -0.017 0.000 0.269 116 K C -1.538 175.040 176.600 -0.037 0.000 0.965 116 K CA -0.800 55.479 56.287 -0.014 0.000 0.860 116 K CB 3.039 35.532 32.500 -0.013 0.000 1.423 116 K HN -0.291 nan 8.250 nan 0.000 0.438 117 V N 2.138 122.049 119.914 -0.004 0.000 2.588 117 V HA 0.421 4.531 4.120 -0.017 0.000 0.304 117 V C -1.399 174.704 176.094 0.014 0.000 1.042 117 V CA -0.870 61.420 62.300 -0.017 0.000 0.877 117 V CB 1.683 33.536 31.823 0.049 0.000 0.996 117 V HN 0.558 nan 8.190 nan 0.000 0.425 118 L N 6.618 127.841 121.223 -0.001 0.000 2.343 118 L HA 0.670 5.000 4.340 -0.017 0.000 0.278 118 L C -0.645 176.266 176.870 0.068 0.000 0.996 118 L CA 0.097 54.961 54.840 0.040 0.000 0.831 118 L CB 1.286 43.363 42.059 0.029 0.000 1.232 118 L HN 0.560 nan 8.230 nan 0.000 0.413 119 I N 3.855 124.491 120.570 0.110 0.000 2.342 119 I HA 0.239 4.399 4.170 -0.017 0.000 0.291 119 I C 0.963 177.195 176.117 0.191 0.000 1.010 119 I CA -0.317 61.073 61.300 0.151 0.000 1.308 119 I CB 1.697 39.793 38.000 0.161 0.000 1.400 119 I HN 0.796 nan 8.210 nan 0.000 0.488 120 S N 4.735 120.571 115.700 0.228 0.000 2.967 120 S HA 0.514 4.974 4.470 -0.017 0.000 0.254 120 S C 0.212 174.984 174.600 0.287 0.000 1.089 120 S CA -0.177 58.238 58.200 0.359 0.000 1.183 120 S CB -0.466 62.940 63.200 0.343 0.000 0.848 120 S HN 0.764 nan 8.310 nan 0.000 0.477 121 A N 0.620 123.569 122.820 0.215 0.000 2.586 121 A HA 0.767 5.077 4.320 -0.017 0.000 0.290 121 A C -3.296 174.352 177.584 0.106 0.000 1.086 121 A CA -1.733 50.363 52.037 0.098 0.000 0.665 121 A CB 0.075 19.105 19.000 0.050 0.000 1.279 121 A HN 0.279 nan 8.150 nan 0.000 0.423 122 P HA 0.417 nan 4.420 nan 0.000 0.267 122 P C -0.532 176.805 177.300 0.061 0.000 1.200 122 P CA 0.540 63.676 63.100 0.059 0.000 0.772 122 P CB 0.795 32.514 31.700 0.031 0.000 0.855 123 A N 1.286 124.145 122.820 0.064 0.000 2.520 123 A HA 0.637 4.947 4.320 -0.017 0.000 0.298 123 A C -0.291 177.326 177.584 0.055 0.000 1.051 123 A CA -0.487 51.590 52.037 0.068 0.000 0.690 123 A CB 0.801 19.855 19.000 0.092 0.000 1.281 123 A HN 0.514 nan 8.150 nan 0.000 0.402 124 T N 0.001 114.584 114.554 0.049 0.000 2.904 124 T HA 0.733 5.073 4.350 -0.017 0.000 0.290 124 T C 0.760 175.488 174.700 0.047 0.000 1.018 124 T CA 0.421 62.545 62.100 0.041 0.000 1.075 124 T CB 1.237 70.123 68.868 0.031 0.000 0.986 124 T HN 2.638 nan 8.240 nan 0.000 0.523 125 G N 1.301 110.125 108.800 0.040 0.000 2.396 125 G HA2 -0.011 3.939 3.960 -0.017 0.000 0.254 125 G HA3 -0.011 3.939 3.960 -0.017 0.000 0.254 125 G C -1.066 173.858 174.900 0.040 0.000 1.248 125 G CA -0.369 44.755 45.100 0.040 0.000 1.033 125 G HN 0.947 nan 8.290 nan 0.000 0.502 126 D N 0.882 121.306 120.400 0.040 0.000 2.517 126 D HA 0.520 5.150 4.640 -0.017 0.000 0.220 126 D C 0.195 176.521 176.300 0.042 0.000 1.158 126 D CA 0.139 54.161 54.000 0.036 0.000 0.992 126 D CB -0.551 40.268 40.800 0.032 0.000 1.058 126 D HN 0.980 nan 8.370 nan 0.000 0.516 127 L N -0.396 120.853 121.223 0.044 0.000 2.568 127 L HA 0.618 4.948 4.340 -0.017 0.000 0.257 127 L C -0.782 176.117 176.870 0.048 0.000 1.024 127 L CA -1.154 53.716 54.840 0.051 0.000 0.854 127 L CB 1.019 43.116 42.059 0.062 0.000 1.460 127 L HN -0.224 nan 8.230 nan 0.000 0.409 128 K N 0.130 120.562 120.400 0.053 0.000 2.234 128 K HA 0.643 4.953 4.320 -0.017 0.000 0.282 128 K C -0.748 175.889 176.600 0.062 0.000 1.039 128 K CA -0.451 55.867 56.287 0.051 0.000 0.928 128 K CB 1.236 33.768 32.500 0.053 0.000 1.039 128 K HN 0.683 nan 8.250 nan 0.000 0.470 129 T N 4.117 118.704 114.554 0.056 0.000 2.743 129 T HA 0.374 4.714 4.350 -0.017 0.000 0.292 129 T C -0.250 174.487 174.700 0.062 0.000 0.972 129 T CA -0.517 61.623 62.100 0.066 0.000 0.967 129 T CB 0.254 69.156 68.868 0.056 0.000 0.926 129 T HN 0.263 nan 8.240 nan 0.000 0.459 130 I N 3.965 124.584 120.570 0.082 0.000 2.466 130 I HA 0.390 4.550 4.170 -0.017 0.000 0.289 130 I C -0.394 175.780 176.117 0.095 0.000 1.026 130 I CA -0.910 60.438 61.300 0.080 0.000 1.078 130 I CB 1.946 40.010 38.000 0.106 0.000 1.249 130 I HN 0.296 nan 8.210 nan 0.000 0.429 131 V N 6.927 126.885 119.914 0.074 0.000 2.357 131 V HA 0.289 4.399 4.120 -0.017 0.000 0.284 131 V C -0.059 176.098 176.094 0.104 0.000 1.018 131 V CA -0.753 61.600 62.300 0.088 0.000 0.841 131 V CB 1.586 33.437 31.823 0.047 0.000 0.991 131 V HN 0.492 nan 8.190 nan 0.000 0.437 132 F N 6.045 125.999 119.950 0.007 0.000 2.607 132 F HA 0.150 4.667 4.527 -0.016 0.000 0.374 132 F C 1.454 177.295 175.800 0.068 0.000 1.104 132 F CA 0.852 58.844 58.000 -0.012 0.000 1.296 132 F CB 0.202 39.111 39.000 -0.151 0.000 1.085 132 F HN 0.739 nan 8.300 nan 0.000 0.584 133 N N 2.121 120.609 118.700 -0.355 0.000 2.900 133 N HA -0.226 4.504 4.740 -0.017 0.000 0.240 133 N C 0.787 176.243 175.510 -0.090 0.000 0.953 133 N CA 1.610 54.580 53.050 -0.134 0.000 0.950 133 N CB -1.137 37.394 38.487 0.073 0.000 1.102 133 N HN 0.728 nan 8.380 nan 0.000 0.593 134 T N -0.716 113.781 114.554 -0.095 0.000 3.071 134 T HA 0.090 4.430 4.350 -0.017 0.000 0.239 134 T C 1.135 175.729 174.700 -0.176 0.000 0.997 134 T CA 1.009 63.034 62.100 -0.125 0.000 1.134 134 T CB 0.191 69.002 68.868 -0.094 0.000 0.928 134 T HN 0.475 nan 8.240 nan 0.000 0.453 135 N N 0.926 119.517 118.700 -0.181 0.000 2.286 135 N HA 0.031 4.761 4.740 -0.017 0.000 0.245 135 N C 0.583 175.947 175.510 -0.244 0.000 1.363 135 N CA -0.023 52.900 53.050 -0.211 0.000 0.822 135 N CB -0.846 37.575 38.487 -0.110 0.000 1.345 135 N HN 0.549 nan 8.380 nan 0.000 0.494 136 H N -0.959 117.918 119.070 -0.322 0.000 2.491 136 H HA 0.096 4.642 4.556 -0.017 0.000 0.290 136 H C 1.598 176.756 175.328 -0.285 0.000 1.050 136 H CA 1.263 57.112 56.048 -0.332 0.000 1.309 136 H CB -0.064 29.330 29.762 -0.613 0.000 1.392 136 H HN 0.151 nan 8.280 nan 0.000 0.554 137 Q N 0.670 119.969 119.800 -0.836 0.000 2.376 137 Q HA -0.158 4.171 4.340 -0.017 0.000 0.211 137 Q C 1.419 177.354 176.000 -0.109 0.000 0.986 137 Q CA 1.593 57.150 55.803 -0.410 0.000 0.886 137 Q CB -0.043 28.444 28.738 -0.418 0.000 0.927 137 Q HN 0.736 nan 8.270 nan 0.000 0.457 138 E N -0.892 119.254 120.200 -0.091 0.000 2.481 138 E HA 0.016 4.355 4.350 -0.017 0.000 0.195 138 E C -0.441 176.185 176.600 0.043 0.000 1.047 138 E CA -0.137 56.250 56.400 -0.021 0.000 0.867 138 E CB 0.232 29.914 29.700 -0.031 0.000 0.858 138 E HN 0.312 nan 8.360 nan 0.000 0.513 139 L N 1.767 123.056 121.223 0.110 0.000 2.349 139 L HA 0.082 4.412 4.340 -0.017 0.000 0.275 139 L C 0.593 177.550 176.870 0.146 0.000 1.115 139 L CA -0.292 54.642 54.840 0.157 0.000 0.820 139 L CB 0.699 42.917 42.059 0.265 0.000 1.135 139 L HN 0.069 nan 8.230 nan 0.000 0.445 140 D N 0.199 120.650 120.400 0.084 0.000 2.469 140 D HA 0.177 4.807 4.640 -0.017 0.000 0.215 140 D C 1.096 177.408 176.300 0.020 0.000 1.154 140 D CA 0.389 54.419 54.000 0.050 0.000 0.832 140 D CB 0.994 41.815 40.800 0.034 0.000 1.008 140 D HN 0.688 nan 8.370 nan 0.000 0.506 141 G N 0.791 109.603 108.800 0.021 0.000 2.299 141 G HA2 -0.376 3.574 3.960 -0.017 0.000 0.237 141 G HA3 -0.376 3.574 3.960 -0.017 0.000 0.237 141 G C 1.265 176.169 174.900 0.006 0.000 1.027 141 G CA 0.674 45.770 45.100 -0.006 0.000 0.619 141 G HN 0.815 nan 8.290 nan 0.000 0.513 142 S N 0.675 116.383 115.700 0.014 0.000 2.607 142 S HA 0.307 4.767 4.470 -0.017 0.000 0.224 142 S C 0.652 175.266 174.600 0.023 0.000 0.969 142 S CA 1.219 59.429 58.200 0.015 0.000 0.927 142 S CB 0.116 63.325 63.200 0.016 0.000 0.772 142 S HN 0.598 nan 8.310 nan 0.000 0.533 143 E N 1.049 121.268 120.200 0.032 0.000 2.366 143 E HA 0.335 4.675 4.350 -0.017 0.000 0.266 143 E C 0.902 177.523 176.600 0.036 0.000 1.051 143 E CA 0.144 56.567 56.400 0.039 0.000 0.884 143 E CB 1.000 30.731 29.700 0.052 0.000 1.006 143 E HN 0.194 nan 8.360 nan 0.000 0.417 144 T N 0.703 115.280 114.554 0.040 0.000 3.034 144 T HA 0.173 4.513 4.350 -0.017 0.000 0.248 144 T C -0.062 174.668 174.700 0.049 0.000 1.040 144 T CA 0.104 62.228 62.100 0.040 0.000 1.107 144 T CB 0.433 69.326 68.868 0.042 0.000 0.932 144 T HN 0.166 nan 8.240 nan 0.000 0.474 145 V N 2.319 122.268 119.914 0.058 0.000 2.623 145 V HA 0.679 4.789 4.120 -0.017 0.000 0.304 145 V C -0.935 175.202 176.094 0.072 0.000 1.054 145 V CA -0.872 61.470 62.300 0.071 0.000 0.882 145 V CB 1.885 33.760 31.823 0.085 0.000 1.002 145 V HN 0.113 nan 8.190 nan 0.000 0.424 146 V N 2.509 122.468 119.914 0.076 0.000 2.962 146 V HA 0.664 4.774 4.120 -0.017 0.000 0.313 146 V C -0.152 175.999 176.094 0.094 0.000 1.099 146 V CA -0.586 61.764 62.300 0.082 0.000 0.971 146 V CB 2.413 34.285 31.823 0.083 0.000 1.028 146 V HN 0.843 nan 8.190 nan 0.000 0.430 147 S N 1.449 117.208 115.700 0.099 0.000 2.451 147 S HA 0.566 5.026 4.470 -0.017 0.000 0.301 147 S C 0.904 175.581 174.600 0.129 0.000 1.116 147 S CA 0.155 58.425 58.200 0.117 0.000 1.093 147 S CB 1.366 64.629 63.200 0.106 0.000 1.017 147 S HN 1.137 nan 8.310 nan 0.000 0.482 148 G N 2.779 111.677 108.800 0.163 0.000 3.262 148 G HA2 0.492 4.442 3.960 -0.017 0.000 0.228 148 G HA3 0.492 4.442 3.960 -0.017 0.000 0.228 148 G C 0.812 175.871 174.900 0.266 0.000 1.197 148 G CA 0.382 45.580 45.100 0.165 0.000 0.819 148 G HN 1.581 nan 8.290 nan 0.000 0.531 149 A N -0.450 122.510 122.820 0.233 0.000 6.088 149 A HA 0.068 4.378 4.320 -0.017 0.000 0.261 149 A C 0.886 178.634 177.584 0.272 0.000 2.138 149 A CA 0.885 53.052 52.037 0.216 0.000 0.708 149 A CB -1.604 17.497 19.000 0.168 0.000 1.068 149 A HN 1.932 nan 8.150 nan 0.000 0.364 150 S N -1.476 114.321 115.700 0.161 0.000 2.726 150 S HA 0.719 5.179 4.470 -0.017 0.000 0.308 150 S C 1.199 175.807 174.600 0.013 0.000 1.115 150 S CA 0.512 58.685 58.200 -0.045 0.000 0.965 150 S CB 1.548 64.733 63.200 -0.026 0.000 1.145 150 S HN 2.339 nan 8.310 nan 0.000 0.532 151 S N 0.520 116.158 115.700 -0.102 0.000 2.368 151 S HA -0.128 4.332 4.470 -0.017 0.000 0.225 151 S C 1.638 176.259 174.600 0.034 0.000 1.030 151 S CA 1.631 59.936 58.200 0.176 0.000 0.999 151 S CB -1.617 61.792 63.200 0.348 0.000 0.844 151 S HN 0.782 nan 8.310 nan 0.000 0.459 152 T N 2.098 116.668 114.554 0.027 0.000 2.867 152 T HA -0.036 4.304 4.350 -0.017 0.000 0.268 152 T C 1.949 176.549 174.700 -0.166 0.000 1.057 152 T CA 1.753 63.754 62.100 -0.165 0.000 1.136 152 T CB -0.825 68.082 68.868 0.065 0.000 0.874 152 T HN 0.576 nan 8.240 nan 0.000 0.466 153 T N 2.405 116.931 114.554 -0.047 0.000 2.777 153 T HA -0.059 4.281 4.350 -0.017 0.000 0.266 153 T C 2.002 176.684 174.700 -0.030 0.000 1.040 153 T CA 0.741 62.827 62.100 -0.024 0.000 1.141 153 T CB -0.293 68.591 68.868 0.027 0.000 0.868 153 T HN 0.383 nan 8.240 nan 0.000 0.444 154 N N 1.408 120.120 118.700 0.020 0.000 2.166 154 N HA -0.108 4.622 4.740 -0.017 0.000 0.186 154 N C 2.241 177.728 175.510 -0.038 0.000 1.019 154 N CA 1.598 54.676 53.050 0.046 0.000 0.856 154 N CB -0.216 38.373 38.487 0.170 0.000 0.993 154 N HN 0.507 nan 8.380 nan 0.000 0.426 155 S N 0.607 116.178 115.700 -0.216 0.000 2.423 155 S HA -0.077 4.383 4.470 -0.017 0.000 0.231 155 S C 1.876 176.395 174.600 -0.136 0.000 1.014 155 S CA 0.512 58.550 58.200 -0.271 0.000 0.965 155 S CB -0.133 62.516 63.200 -0.918 0.000 0.785 155 S HN 0.231 nan 8.310 nan 0.000 0.495 156 L N 1.132 122.271 121.223 -0.141 0.000 2.253 156 L HA 0.551 4.880 4.340 -0.017 0.000 0.205 156 L C 2.498 179.308 176.870 -0.099 0.000 1.078 156 L CA 1.203 55.988 54.840 -0.091 0.000 0.805 156 L CB -1.041 40.972 42.059 -0.077 0.000 0.963 156 L HN 0.267 nan 8.230 nan 0.000 0.459 157 A N 1.103 123.860 122.820 -0.106 0.000 1.902 157 A HA -0.010 4.300 4.320 -0.017 0.000 0.217 157 A C -0.129 177.335 177.584 -0.200 0.000 1.181 157 A CA 1.702 53.670 52.037 -0.115 0.000 0.623 157 A CB -2.043 16.910 19.000 -0.079 0.000 0.818 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 P HA -0.074 nan 4.420 nan 0.000 0.218 158 P C 1.635 178.526 177.300 -0.682 0.000 1.149 158 P CA 1.267 64.010 63.100 -0.595 0.000 0.817 158 P CB -0.237 30.849 31.700 -1.023 0.000 0.785 159 V N 1.125 120.737 119.914 -0.504 0.000 2.261 159 V HA -0.232 3.878 4.120 -0.017 0.000 0.246 159 V C 2.830 178.869 176.094 -0.091 0.000 1.047 159 V CA 2.441 64.634 62.300 -0.178 0.000 1.015 159 V CB -1.779 30.083 31.823 0.065 0.000 0.642 159 V HN 0.101 nan 8.190 nan 0.000 0.446 160 A N -0.081 122.690 122.820 -0.083 0.000 1.902 160 A HA -0.281 4.029 4.320 -0.017 0.000 0.217 160 A C 2.319 179.873 177.584 -0.050 0.000 1.181 160 A CA 2.264 54.275 52.037 -0.044 0.000 0.623 160 A CB -0.543 18.433 19.000 -0.040 0.000 0.818 160 A HN 0.561 nan 8.150 nan 0.000 0.443 161 K N -0.317 120.026 120.400 -0.095 0.000 2.063 161 K HA -0.119 4.191 4.320 -0.017 0.000 0.208 161 K C 1.733 178.296 176.600 -0.061 0.000 1.048 161 K CA 1.747 57.982 56.287 -0.087 0.000 0.928 161 K CB -0.290 32.136 32.500 -0.123 0.000 0.713 161 K HN 0.214 nan 8.250 nan 0.000 0.442 162 V N 1.560 121.433 119.914 -0.068 0.000 2.307 162 V HA -0.240 3.869 4.120 -0.017 0.000 0.245 162 V C 2.313 178.468 176.094 0.100 0.000 1.045 162 V CA 1.650 63.949 62.300 -0.002 0.000 1.024 162 V CB -0.381 31.449 31.823 0.011 0.000 0.651 162 V HN 0.333 nan 8.190 nan 0.000 0.449 163 L N 0.329 121.627 121.223 0.125 0.000 2.043 163 L HA -0.249 4.081 4.340 -0.017 0.000 0.212 163 L C 2.446 179.439 176.870 0.205 0.000 1.075 163 L CA 2.259 57.232 54.840 0.222 0.000 0.752 163 L CB -0.749 41.367 42.059 0.095 0.000 0.891 163 L HN 0.440 nan 8.230 nan 0.000 0.432 164 N N -0.185 118.565 118.700 0.084 0.000 2.135 164 N HA -0.178 4.552 4.740 -0.017 0.000 0.186 164 N C 1.510 177.030 175.510 0.017 0.000 1.027 164 N CA 1.426 54.505 53.050 0.048 0.000 0.849 164 N CB -0.018 38.475 38.487 0.010 0.000 1.002 164 N HN 0.145 nan 8.380 nan 0.000 0.425 165 D N -0.052 120.339 120.400 -0.015 0.000 2.117 165 D HA -0.108 4.522 4.640 -0.017 0.000 0.197 165 D C 0.922 177.153 176.300 -0.115 0.000 0.987 165 D CA 1.159 55.124 54.000 -0.059 0.000 0.829 165 D CB -0.308 40.452 40.800 -0.068 0.000 0.961 165 D HN 0.364 nan 8.370 nan 0.000 0.460 166 D N -1.854 118.444 120.400 -0.169 0.000 2.327 166 D HA 0.067 4.697 4.640 -0.017 0.000 0.205 166 D C 0.915 176.743 176.300 -0.786 0.000 0.989 166 D CA 0.382 54.083 54.000 -0.500 0.000 0.873 166 D CB 0.223 40.629 40.800 -0.657 0.000 0.955 166 D HN 0.221 nan 8.370 nan 0.000 0.515 167 F N -0.958 118.980 119.950 -0.019 0.000 2.880 167 F HA 0.349 4.866 4.527 -0.017 0.000 0.346 167 F C 0.838 176.631 175.800 -0.011 0.000 1.054 167 F CA -0.026 57.967 58.000 -0.012 0.000 1.151 167 F CB 0.906 39.902 39.000 -0.007 0.000 1.066 167 F HN -0.134 nan 8.300 nan 0.000 0.566 168 G N 2.630 111.507 108.800 0.129 0.000 3.313 168 G HA2 -0.136 3.814 3.960 -0.017 0.000 0.563 168 G HA3 -0.136 3.814 3.960 -0.017 0.000 0.563 168 G C -0.986 173.960 174.900 0.077 0.000 1.037 168 G CA -0.693 44.450 45.100 0.072 0.000 0.848 168 G HN 0.248 nan 8.290 nan 0.000 0.416 169 L N 3.792 125.047 121.223 0.054 0.000 2.319 169 L HA 0.657 4.987 4.340 -0.017 0.000 0.280 169 L C 1.090 177.975 176.870 0.025 0.000 1.099 169 L CA 0.106 54.971 54.840 0.041 0.000 0.828 169 L CB 1.556 43.632 42.059 0.029 0.000 1.150 169 L HN 0.387 nan 8.230 nan 0.000 0.442 170 V N 3.868 123.795 119.914 0.021 0.000 2.490 170 V HA 0.218 4.328 4.120 -0.017 0.000 0.238 170 V C 0.499 176.598 176.094 0.008 0.000 1.056 170 V CA 1.133 63.441 62.300 0.013 0.000 1.075 170 V CB -0.290 31.541 31.823 0.013 0.000 0.746 170 V HN 0.964 nan 8.190 nan 0.000 0.479 171 E N -1.186 119.018 120.200 0.006 0.000 2.439 171 E HA 0.594 4.934 4.350 -0.017 0.000 0.279 171 E C -0.714 175.887 176.600 0.001 0.000 1.077 171 E CA -0.410 55.991 56.400 0.003 0.000 0.849 171 E CB 1.853 31.553 29.700 0.001 0.000 1.408 171 E HN 0.260 nan 8.360 nan 0.000 0.457 172 G N 0.202 109.001 108.800 -0.001 0.000 2.601 172 G HA2 0.516 4.466 3.960 -0.017 0.000 0.291 172 G HA3 0.516 4.466 3.960 -0.017 0.000 0.291 172 G C -1.781 173.117 174.900 -0.003 0.000 1.456 172 G CA -0.889 44.210 45.100 -0.002 0.000 0.804 172 G HN 0.365 nan 8.290 nan 0.000 0.499 173 L N 0.848 122.068 121.223 -0.004 0.000 2.381 173 L HA 0.741 5.071 4.340 -0.017 0.000 0.268 173 L C -0.111 176.756 176.870 -0.004 0.000 0.997 173 L CA -0.840 53.998 54.840 -0.004 0.000 0.818 173 L CB 2.505 44.561 42.059 -0.005 0.000 1.310 173 L HN 0.616 nan 8.230 nan 0.000 0.416 174 M N 1.596 121.195 119.600 -0.002 0.000 2.456 174 M HA 0.571 5.041 4.480 -0.017 0.000 0.324 174 M C -1.427 174.875 176.300 0.003 0.000 1.124 174 M CA -0.072 55.228 55.300 -0.000 0.000 0.959 174 M CB 2.215 34.817 32.600 0.003 0.000 1.692 174 M HN 0.530 nan 8.290 nan 0.000 0.444 175 T N 2.286 116.841 114.554 0.002 0.000 2.841 175 T HA 0.345 4.685 4.350 -0.017 0.000 0.285 175 T C -0.890 173.827 174.700 0.027 0.000 0.991 175 T CA -0.383 61.724 62.100 0.012 0.000 0.966 175 T CB 1.577 70.445 68.868 0.001 0.000 0.962 175 T HN 0.710 nan 8.240 nan 0.000 0.438 176 T N 3.549 118.143 114.554 0.067 0.000 2.749 176 T HA 0.572 4.912 4.350 -0.017 0.000 0.287 176 T C -0.248 174.522 174.700 0.116 0.000 0.970 176 T CA -0.609 61.566 62.100 0.125 0.000 0.980 176 T CB -0.190 68.828 68.868 0.251 0.000 0.924 176 T HN 0.367 nan 8.240 nan 0.000 0.456 177 I N 6.670 127.279 120.570 0.065 0.000 2.291 177 I HA 0.301 4.461 4.170 -0.017 0.000 0.292 177 I C 0.444 176.592 176.117 0.051 0.000 1.064 177 I CA -0.306 61.022 61.300 0.047 0.000 1.269 177 I CB 0.305 38.299 38.000 -0.009 0.000 1.418 177 I HN 0.552 nan 8.210 nan 0.000 0.485 178 H N 5.947 125.012 119.070 -0.008 0.000 2.529 178 H HA 0.644 5.190 4.556 -0.017 0.000 0.348 178 H C -0.493 174.818 175.328 -0.029 0.000 1.079 178 H CA -0.892 55.133 56.048 -0.038 0.000 1.198 178 H CB 1.916 31.690 29.762 0.019 0.000 1.521 178 H HN 0.653 nan 8.280 nan 0.000 0.514 179 A N 4.268 127.049 122.820 -0.066 0.000 2.507 179 A HA 0.098 4.408 4.320 -0.017 0.000 0.235 179 A C -0.400 177.293 177.584 0.182 0.000 1.070 179 A CA -0.066 51.960 52.037 -0.018 0.000 0.768 179 A CB -0.502 18.370 19.000 -0.213 0.000 1.011 179 A HN 0.667 nan 8.150 nan 0.000 0.502 180 Y N 0.619 120.985 120.300 0.109 0.000 2.397 180 Y HA 0.514 5.053 4.550 -0.018 0.000 0.335 180 Y C 0.652 176.606 175.900 0.091 0.000 1.213 180 Y CA -0.283 57.870 58.100 0.088 0.000 1.391 180 Y CB 0.064 38.553 38.460 0.049 0.000 1.293 180 Y HN 0.751 nan 8.280 nan 0.000 0.557 181 T N -1.216 113.489 114.554 0.252 0.000 2.910 181 T HA 0.508 4.848 4.350 -0.017 0.000 0.287 181 T C 1.122 175.936 174.700 0.190 0.000 1.050 181 T CA -0.575 61.623 62.100 0.163 0.000 1.011 181 T CB 1.234 70.164 68.868 0.104 0.000 1.195 181 T HN 0.909 nan 8.240 nan 0.000 0.540 182 G N 0.383 109.267 108.800 0.140 0.000 2.501 182 G HA2 -0.150 3.799 3.960 -0.017 0.000 0.220 182 G HA3 -0.150 3.799 3.960 -0.017 0.000 0.220 182 G C 0.991 175.967 174.900 0.127 0.000 1.114 182 G CA 0.969 46.150 45.100 0.134 0.000 0.757 182 G HN 0.967 nan 8.290 nan 0.000 0.559 183 D N -0.393 120.080 120.400 0.122 0.000 2.339 183 D HA 0.013 4.643 4.640 -0.017 0.000 0.217 183 D C 0.702 177.117 176.300 0.191 0.000 1.050 183 D CA -0.013 54.070 54.000 0.138 0.000 0.856 183 D CB 0.099 40.968 40.800 0.115 0.000 0.922 183 D HN 0.325 nan 8.370 nan 0.000 0.518 184 Q N 0.301 120.188 119.800 0.145 0.000 2.212 184 Q HA 0.290 4.620 4.340 -0.017 0.000 0.238 184 Q C -0.321 175.742 176.000 0.104 0.000 0.955 184 Q CA -0.776 55.096 55.803 0.115 0.000 0.906 184 Q CB 1.073 29.856 28.738 0.075 0.000 1.215 184 Q HN -0.018 nan 8.270 nan 0.000 0.478 185 N N 0.085 118.831 118.700 0.077 0.000 2.524 185 N HA 0.120 4.850 4.740 -0.017 0.000 0.283 185 N C 0.364 175.869 175.510 -0.008 0.000 1.142 185 N CA 0.032 53.114 53.050 0.053 0.000 0.984 185 N CB 1.365 39.889 38.487 0.062 0.000 1.155 185 N HN 0.513 nan 8.380 nan 0.000 0.467 186 T N 0.420 114.969 114.554 -0.008 0.000 2.777 186 T HA -0.043 4.297 4.350 -0.017 0.000 0.266 186 T C 0.502 175.172 174.700 -0.050 0.000 1.040 186 T CA 1.233 63.307 62.100 -0.042 0.000 1.141 186 T CB 0.111 68.969 68.868 -0.016 0.000 0.868 186 T HN 0.387 nan 8.240 nan 0.000 0.444 187 Q N 0.991 120.777 119.800 -0.024 0.000 2.413 187 Q HA 0.284 4.614 4.340 -0.017 0.000 0.276 187 Q C -1.316 174.677 176.000 -0.011 0.000 1.099 187 Q CA -0.739 55.050 55.803 -0.023 0.000 0.814 187 Q CB 1.511 30.240 28.738 -0.014 0.000 1.379 187 Q HN 0.173 nan 8.270 nan 0.000 0.436 188 D N 1.480 121.873 120.400 -0.013 0.000 2.982 188 D HA 0.193 4.823 4.640 -0.017 0.000 0.222 188 D C -0.533 175.772 176.300 0.008 0.000 1.124 188 D CA 1.046 55.044 54.000 -0.003 0.000 0.810 188 D CB 0.194 40.990 40.800 -0.006 0.000 1.152 188 D HN 0.604 nan 8.370 nan 0.000 0.538 189 A N 3.575 126.408 122.820 0.021 0.000 2.566 189 A HA 0.578 4.888 4.320 -0.017 0.000 0.290 189 A C -2.882 174.729 177.584 0.045 0.000 1.071 189 A CA -1.331 50.721 52.037 0.026 0.000 0.658 189 A CB 0.890 19.905 19.000 0.024 0.000 1.285 189 A HN 0.250 nan 8.150 nan 0.000 0.427 190 P HA 0.132 nan 4.420 nan 0.000 0.264 190 P C -0.830 176.515 177.300 0.076 0.000 1.193 190 P CA 0.509 63.639 63.100 0.050 0.000 0.763 190 P CB 0.149 31.864 31.700 0.025 0.000 0.810 191 H N 3.526 122.597 119.070 0.002 0.000 2.458 191 H HA 0.234 4.780 4.556 -0.017 0.000 0.330 191 H C 1.203 176.534 175.328 0.005 0.000 1.111 191 H CA -0.513 55.537 56.048 0.003 0.000 1.245 191 H CB 1.016 30.777 29.762 -0.002 0.000 1.456 191 H HN 0.326 nan 8.280 nan 0.000 0.488 192 R N 2.517 122.702 120.500 -0.525 0.000 2.139 192 R HA -0.092 4.238 4.340 -0.017 0.000 0.243 192 R C 1.014 177.215 176.300 -0.165 0.000 1.145 192 R CA 1.454 57.372 56.100 -0.302 0.000 0.976 192 R CB 0.263 30.369 30.300 -0.324 0.000 0.866 192 R HN 0.537 nan 8.270 nan 0.000 0.449 193 K N -1.068 119.265 120.400 -0.111 0.000 2.437 193 K HA 0.133 4.442 4.320 -0.017 0.000 0.205 193 K C 0.394 177.092 176.600 0.163 0.000 1.026 193 K CA 0.568 56.907 56.287 0.086 0.000 1.153 193 K CB 1.290 33.890 32.500 0.168 0.000 0.863 193 K HN 0.377 nan 8.250 nan 0.000 0.502 194 G N 2.733 111.637 108.800 0.172 0.000 2.168 194 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.257 194 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.257 194 G C -0.259 174.700 174.900 0.099 0.000 0.997 194 G CA 0.538 45.707 45.100 0.115 0.000 0.708 194 G HN 0.444 nan 8.290 nan 0.000 0.520 195 D N 0.160 120.638 120.400 0.129 0.000 2.339 195 D HA 0.308 4.938 4.640 -0.017 0.000 0.241 195 D C 1.431 177.671 176.300 -0.100 0.000 1.183 195 D CA -0.446 53.517 54.000 -0.062 0.000 0.859 195 D CB 0.472 41.140 40.800 -0.221 0.000 1.067 195 D HN 0.290 nan 8.370 nan 0.000 0.484 196 K N 2.551 122.921 120.400 -0.051 0.000 2.362 196 K HA -0.055 4.255 4.320 -0.017 0.000 0.200 196 K C 1.647 178.214 176.600 -0.056 0.000 1.046 196 K CA 0.768 57.034 56.287 -0.034 0.000 0.952 196 K CB 0.537 33.026 32.500 -0.019 0.000 0.753 196 K HN 0.364 nan 8.250 nan 0.000 0.466 197 R N -0.037 120.410 120.500 -0.088 0.000 2.087 197 R HA 0.102 4.431 4.340 -0.017 0.000 0.216 197 R C 2.081 178.305 176.300 -0.126 0.000 1.114 197 R CA 0.355 56.402 56.100 -0.087 0.000 1.002 197 R CB -0.026 30.231 30.300 -0.072 0.000 0.903 197 R HN 0.021 nan 8.270 nan 0.000 0.445 198 R N 0.860 121.220 120.500 -0.233 0.000 2.249 198 R HA -0.059 4.271 4.340 -0.017 0.000 0.230 198 R C 2.064 178.245 176.300 -0.199 0.000 1.121 198 R CA 1.065 56.975 56.100 -0.316 0.000 0.997 198 R CB -0.275 29.635 30.300 -0.651 0.000 0.867 198 R HN 0.202 nan 8.270 nan 0.000 0.465 199 A N 1.303 124.049 122.820 -0.124 0.000 2.019 199 A HA -0.089 4.221 4.320 -0.017 0.000 0.219 199 A C 0.791 178.381 177.584 0.010 0.000 1.164 199 A CA 0.850 52.904 52.037 0.029 0.000 0.644 199 A CB -0.056 18.966 19.000 0.037 0.000 0.805 199 A HN 0.041 nan 8.150 nan 0.000 0.449 200 R N -0.254 120.231 120.500 -0.025 0.000 2.490 200 R HA 0.455 4.785 4.340 -0.017 0.000 0.278 200 R C 0.303 176.579 176.300 -0.041 0.000 1.069 200 R CA 0.135 56.218 56.100 -0.028 0.000 1.080 200 R CB -0.206 30.073 30.300 -0.034 0.000 1.030 200 R HN 0.244 nan 8.270 nan 0.000 0.491 201 A N 2.217 125.009 122.820 -0.046 0.000 2.547 201 A HA 0.053 4.362 4.320 -0.017 0.000 0.269 201 A C 1.485 178.996 177.584 -0.121 0.000 1.041 201 A CA 0.868 52.859 52.037 -0.076 0.000 0.855 201 A CB -0.383 18.578 19.000 -0.065 0.000 0.934 201 A HN 0.850 nan 8.150 nan 0.000 0.521 202 A N 3.193 125.904 122.820 -0.182 0.000 1.933 202 A HA 0.154 4.464 4.320 -0.017 0.000 0.218 202 A C 2.065 179.390 177.584 -0.432 0.000 1.175 202 A CA 1.877 53.745 52.037 -0.282 0.000 0.628 202 A CB -0.342 18.432 19.000 -0.376 0.000 0.814 202 A HN 1.825 nan 8.150 nan 0.000 0.444 203 A N -1.152 121.379 122.820 -0.481 0.000 2.337 203 A HA 0.306 4.616 4.320 -0.017 0.000 0.227 203 A C 0.972 178.474 177.584 -0.138 0.000 1.259 203 A CA 0.326 52.127 52.037 -0.393 0.000 0.870 203 A CB 0.045 18.816 19.000 -0.381 0.000 0.927 203 A HN 0.326 nan 8.150 nan 0.000 0.497 204 E N -0.376 119.759 120.200 -0.108 0.000 2.676 204 E HA 0.156 4.496 4.350 -0.017 0.000 0.222 204 E C -0.983 175.596 176.600 -0.034 0.000 0.968 204 E CA 0.017 56.384 56.400 -0.054 0.000 1.090 204 E CB 0.157 29.826 29.700 -0.051 0.000 1.066 204 E HN 0.678 nan 8.360 nan 0.000 0.496 205 N N 0.069 118.749 118.700 -0.032 0.000 2.329 205 N HA 0.422 5.152 4.740 -0.017 0.000 0.282 205 N C -0.946 174.566 175.510 0.004 0.000 1.198 205 N CA -0.584 52.457 53.050 -0.015 0.000 0.790 205 N CB 2.277 40.750 38.487 -0.024 0.000 1.579 205 N HN -0.148 nan 8.380 nan 0.000 0.475 206 I N 1.981 122.557 120.570 0.009 0.000 2.352 206 I HA 0.316 4.476 4.170 -0.017 0.000 0.290 206 I C -0.550 175.572 176.117 0.007 0.000 1.036 206 I CA -0.048 61.263 61.300 0.017 0.000 1.336 206 I CB 0.344 38.352 38.000 0.015 0.000 1.407 206 I HN 0.314 nan 8.210 nan 0.000 0.497 207 I N 8.677 129.253 120.570 0.010 0.000 2.448 207 I HA 0.313 4.473 4.170 -0.017 0.000 0.281 207 I C -2.448 173.664 176.117 -0.007 0.000 1.027 207 I CA -2.081 59.216 61.300 -0.006 0.000 1.111 207 I CB 1.694 39.685 38.000 -0.014 0.000 1.236 207 I HN 0.238 nan 8.210 nan 0.000 0.452 208 P HA 0.165 nan 4.420 nan 0.000 0.268 208 P C -0.959 176.324 177.300 -0.028 0.000 1.204 208 P CA 0.024 63.115 63.100 -0.014 0.000 0.768 208 P CB 0.545 32.237 31.700 -0.015 0.000 0.842 209 N N -0.134 118.549 118.700 -0.029 0.000 2.708 209 N HA 0.431 5.161 4.740 -0.017 0.000 0.257 209 N C -1.221 174.266 175.510 -0.038 0.000 1.373 209 N CA -0.559 52.464 53.050 -0.045 0.000 0.843 209 N CB 1.304 39.752 38.487 -0.065 0.000 1.503 209 N HN 0.307 nan 8.380 nan 0.000 0.504 210 S N -0.280 115.394 115.700 -0.043 0.000 2.632 210 S HA 0.755 5.215 4.470 -0.017 0.000 0.271 210 S C -0.158 174.420 174.600 -0.037 0.000 1.260 210 S CA -0.286 57.895 58.200 -0.033 0.000 1.010 210 S CB 1.521 64.704 63.200 -0.029 0.000 0.965 210 S HN 0.560 nan 8.310 nan 0.000 0.534 211 T N -0.519 114.021 114.554 -0.024 0.000 2.840 211 T HA 0.587 4.927 4.350 -0.017 0.000 0.317 211 T C 0.520 175.212 174.700 -0.012 0.000 1.401 211 T CA -0.095 61.991 62.100 -0.023 0.000 1.028 211 T CB 1.000 69.856 68.868 -0.019 0.000 1.317 211 T HN 0.942 nan 8.240 nan 0.000 0.495 212 G N 0.582 109.376 108.800 -0.010 0.000 3.159 212 G HA2 0.439 4.389 3.960 -0.017 0.000 0.232 212 G HA3 0.439 4.389 3.960 -0.017 0.000 0.232 212 G C 1.527 176.427 174.900 -0.001 0.000 1.116 212 G CA 0.787 45.884 45.100 -0.005 0.000 0.767 212 G HN 0.998 nan 8.290 nan 0.000 0.547 213 A N 1.400 124.219 122.820 -0.000 0.000 1.892 213 A HA 0.105 4.415 4.320 -0.017 0.000 0.218 213 A C 2.712 180.293 177.584 -0.005 0.000 1.188 213 A CA 2.531 54.567 52.037 -0.001 0.000 0.631 213 A CB -0.656 18.344 19.000 -0.001 0.000 0.822 213 A HN 0.725 nan 8.150 nan 0.000 0.447 214 A N -0.847 121.971 122.820 -0.004 0.000 1.874 214 A HA -0.022 4.288 4.320 -0.017 0.000 0.214 214 A C 2.125 179.706 177.584 -0.005 0.000 1.189 214 A CA 1.770 53.803 52.037 -0.006 0.000 0.615 214 A CB -0.371 18.627 19.000 -0.004 0.000 0.830 214 A HN 0.533 nan 8.150 nan 0.000 0.443 215 K N -0.247 120.151 120.400 -0.003 0.000 2.097 215 K HA 0.047 4.357 4.320 -0.017 0.000 0.205 215 K C 1.497 178.096 176.600 -0.001 0.000 1.050 215 K CA 1.112 57.397 56.287 -0.002 0.000 0.938 215 K CB -0.205 32.293 32.500 -0.002 0.000 0.718 215 K HN 0.339 nan 8.250 nan 0.000 0.442 216 A N 0.569 123.389 122.820 0.000 0.000 2.337 216 A HA 0.108 4.418 4.320 -0.017 0.000 0.227 216 A C 1.478 179.063 177.584 0.002 0.000 1.259 216 A CA -0.142 51.896 52.037 0.003 0.000 0.870 216 A CB -0.335 18.669 19.000 0.007 0.000 0.927 216 A HN 0.372 nan 8.150 nan 0.000 0.497 217 I N 0.573 121.141 120.570 -0.003 0.000 2.335 217 I HA -0.188 3.972 4.170 -0.017 0.000 0.251 217 I C 2.281 178.393 176.117 -0.009 0.000 1.129 217 I CA 1.529 62.824 61.300 -0.008 0.000 1.402 217 I CB -0.521 37.471 38.000 -0.014 0.000 1.069 217 I HN 0.300 nan 8.210 nan 0.000 0.424 218 G N 0.047 108.843 108.800 -0.007 0.000 2.517 218 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.222 218 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.222 218 G C 1.778 176.675 174.900 -0.005 0.000 1.109 218 G CA 1.006 46.102 45.100 -0.007 0.000 0.746 218 G HN 0.427 nan 8.290 nan 0.000 0.576 219 K N -0.524 119.876 120.400 0.001 0.000 2.283 219 K HA 0.081 4.391 4.320 -0.017 0.000 0.202 219 K C 2.244 178.846 176.600 0.002 0.000 1.048 219 K CA 0.706 56.997 56.287 0.006 0.000 0.948 219 K CB 0.134 32.643 32.500 0.015 0.000 0.742 219 K HN 0.320 nan 8.250 nan 0.000 0.458 220 V N 0.539 120.450 119.914 -0.004 0.000 2.788 220 V HA 0.089 4.199 4.120 -0.017 0.000 0.241 220 V C 0.804 176.881 176.094 -0.030 0.000 1.083 220 V CA 0.597 62.889 62.300 -0.013 0.000 1.103 220 V CB 0.321 32.138 31.823 -0.010 0.000 0.800 220 V HN 0.118 nan 8.190 nan 0.000 0.476 221 I N 1.984 122.536 120.570 -0.029 0.000 2.537 221 I HA 0.267 4.427 4.170 -0.017 0.000 0.276 221 I C -1.716 174.385 176.117 -0.027 0.000 1.063 221 I CA -1.618 59.660 61.300 -0.037 0.000 1.144 221 I CB 2.059 40.034 38.000 -0.043 0.000 1.252 221 I HN 0.089 nan 8.210 nan 0.000 0.480 222 P HA -0.238 nan 4.420 nan 0.000 0.216 222 P C 1.171 178.460 177.300 -0.017 0.000 1.153 222 P CA 1.486 64.575 63.100 -0.018 0.000 0.858 222 P CB 0.051 31.740 31.700 -0.019 0.000 0.789 223 E N 0.879 121.066 120.200 -0.021 0.000 2.515 223 E HA -0.130 4.209 4.350 -0.017 0.000 0.201 223 E C 1.497 178.089 176.600 -0.014 0.000 1.071 223 E CA 0.827 57.216 56.400 -0.018 0.000 0.880 223 E CB -0.830 28.857 29.700 -0.022 0.000 0.828 223 E HN 0.461 nan 8.360 nan 0.000 0.540 224 I N -1.918 118.644 120.570 -0.014 0.000 4.102 224 I HA 0.308 4.468 4.170 -0.017 0.000 0.325 224 I C -0.136 175.976 176.117 -0.009 0.000 1.471 224 I CA -0.846 60.448 61.300 -0.010 0.000 1.133 224 I CB 0.272 38.265 38.000 -0.011 0.000 1.184 224 I HN -0.311 nan 8.210 nan 0.000 0.451 225 D N 2.544 122.939 120.400 -0.009 0.000 2.531 225 D HA 0.258 4.888 4.640 -0.017 0.000 0.239 225 D C 1.532 177.829 176.300 -0.004 0.000 1.144 225 D CA 2.276 56.272 54.000 -0.006 0.000 0.869 225 D CB 0.725 41.522 40.800 -0.006 0.000 1.160 225 D HN 0.615 nan 8.370 nan 0.000 0.484 226 G N 3.791 112.589 108.800 -0.003 0.000 2.199 226 G HA2 -0.350 3.600 3.960 -0.017 0.000 0.254 226 G HA3 -0.350 3.600 3.960 -0.017 0.000 0.254 226 G C 1.154 176.053 174.900 -0.002 0.000 0.982 226 G CA 0.587 45.685 45.100 -0.002 0.000 0.632 226 G HN 0.579 nan 8.290 nan 0.000 0.529 227 K N -0.445 119.953 120.400 -0.003 0.000 2.400 227 K HA 0.445 4.755 4.320 -0.017 0.000 0.194 227 K C 0.860 177.459 176.600 -0.002 0.000 1.033 227 K CA 0.328 56.614 56.287 -0.002 0.000 1.021 227 K CB 0.263 32.763 32.500 -0.000 0.000 0.808 227 K HN 0.400 nan 8.250 nan 0.000 0.505 228 L N 0.358 121.579 121.223 -0.003 0.000 2.341 228 L HA 0.437 4.767 4.340 -0.017 0.000 0.267 228 L C -0.759 176.109 176.870 -0.003 0.000 1.009 228 L CA -0.927 53.911 54.840 -0.004 0.000 0.819 228 L CB 1.742 43.798 42.059 -0.005 0.000 1.323 228 L HN -0.078 nan 8.230 nan 0.000 0.425 229 D N -0.335 120.063 120.400 -0.003 0.000 2.768 229 D HA 0.797 5.427 4.640 -0.017 0.000 0.327 229 D C -0.609 175.689 176.300 -0.002 0.000 1.302 229 D CA 0.593 54.592 54.000 -0.003 0.000 0.897 229 D CB 2.440 43.239 40.800 -0.003 0.000 1.420 229 D HN 0.768 nan 8.370 nan 0.000 0.494 230 G N -1.576 107.223 108.800 -0.002 0.000 2.340 230 G HA2 0.543 4.493 3.960 -0.017 0.000 0.282 230 G HA3 0.543 4.493 3.960 -0.017 0.000 0.282 230 G C -0.619 174.281 174.900 0.001 0.000 1.312 230 G CA 0.140 45.240 45.100 -0.000 0.000 0.942 230 G HN 0.919 nan 8.290 nan 0.000 0.495 231 G N -1.566 107.237 108.800 0.005 0.000 2.827 231 G HA2 1.029 4.978 3.960 -0.017 0.000 0.296 231 G HA3 1.029 4.978 3.960 -0.017 0.000 0.296 231 G C -0.762 174.148 174.900 0.017 0.000 1.362 231 G CA 0.510 45.612 45.100 0.004 0.000 0.809 231 G HN 2.130 nan 8.290 nan 0.000 0.522 232 A N -0.582 122.246 122.820 0.012 0.000 2.435 232 A HA 0.808 5.118 4.320 -0.017 0.000 0.304 232 A C -1.072 176.526 177.584 0.023 0.000 1.064 232 A CA -0.589 51.465 52.037 0.029 0.000 0.727 232 A CB 1.988 20.991 19.000 0.004 0.000 1.284 232 A HN 0.395 nan 8.150 nan 0.000 0.415 233 Q N 1.861 121.687 119.800 0.044 0.000 2.327 233 Q HA 0.358 4.688 4.340 -0.017 0.000 0.270 233 Q C -0.951 175.090 176.000 0.068 0.000 1.022 233 Q CA -0.654 55.172 55.803 0.038 0.000 0.773 233 Q CB 2.046 30.801 28.738 0.030 0.000 1.251 233 Q HN 0.638 nan 8.270 nan 0.000 0.457 234 R N 1.380 121.916 120.500 0.060 0.000 2.308 234 R HA 0.491 4.821 4.340 -0.017 0.000 0.305 234 R C 0.313 176.677 176.300 0.107 0.000 1.053 234 R CA -0.283 55.877 56.100 0.101 0.000 0.957 234 R CB 0.820 31.166 30.300 0.075 0.000 1.022 234 R HN 0.519 nan 8.270 nan 0.000 0.461 235 V N 0.238 120.238 119.914 0.144 0.000 3.141 235 V HA 0.623 4.733 4.120 -0.017 0.000 0.312 235 V C -2.499 173.729 176.094 0.223 0.000 1.157 235 V CA -2.641 59.739 62.300 0.133 0.000 1.041 235 V CB 2.564 34.440 31.823 0.089 0.000 1.071 235 V HN 0.441 nan 8.190 nan 0.000 0.441 236 P HA 0.300 nan 4.420 nan 0.000 0.220 236 P C -0.421 177.036 177.300 0.260 0.000 1.806 236 P CA 0.141 63.412 63.100 0.284 0.000 0.976 236 P CB -0.162 31.613 31.700 0.125 0.000 1.952 237 V N -2.527 117.498 119.914 0.185 0.000 2.769 237 V HA 0.808 4.918 4.120 -0.017 0.000 0.312 237 V C 1.031 176.947 176.094 -0.297 0.000 1.061 237 V CA -0.794 61.516 62.300 0.017 0.000 0.931 237 V CB 1.715 33.527 31.823 -0.019 0.000 1.010 237 V HN 0.037 nan 8.190 nan 0.000 0.433 238 A N 2.147 124.755 122.820 -0.354 0.000 2.072 238 A HA 0.434 4.744 4.320 -0.017 0.000 0.216 238 A C 1.142 178.470 177.584 -0.427 0.000 1.156 238 A CA 1.356 53.004 52.037 -0.649 0.000 0.701 238 A CB -0.130 18.686 19.000 -0.306 0.000 0.816 238 A HN 1.213 nan 8.150 nan 0.000 0.458 239 T N -2.323 112.074 114.554 -0.262 0.000 2.830 239 T HA 0.533 4.873 4.350 -0.017 0.000 0.322 239 T C -0.845 173.748 174.700 -0.177 0.000 1.501 239 T CA 0.607 62.585 62.100 -0.203 0.000 1.036 239 T CB 1.271 70.056 68.868 -0.137 0.000 1.379 239 T HN 1.872 nan 8.240 nan 0.000 0.493 240 G N 1.980 110.652 108.800 -0.214 0.000 3.226 240 G HA2 0.341 4.291 3.960 -0.017 0.000 0.685 240 G HA3 0.341 4.291 3.960 -0.017 0.000 0.685 240 G C -0.754 173.988 174.900 -0.263 0.000 1.207 240 G CA -0.135 44.856 45.100 -0.181 0.000 0.877 240 G HN 0.944 nan 8.290 nan 0.000 0.585 241 S N -0.054 115.407 115.700 -0.397 0.000 2.638 241 S HA 0.871 5.331 4.470 -0.017 0.000 0.274 241 S C -1.172 173.243 174.600 -0.309 0.000 1.157 241 S CA -0.804 57.050 58.200 -0.576 0.000 0.826 241 S CB 2.130 64.497 63.200 -1.388 0.000 1.139 241 S HN 1.790 nan 8.310 nan 0.000 0.474 242 L N 1.457 122.565 121.223 -0.192 0.000 2.470 242 L HA 0.624 4.954 4.340 -0.017 0.000 0.268 242 L C -1.106 175.781 176.870 0.028 0.000 0.964 242 L CA 0.184 54.906 54.840 -0.197 0.000 0.839 242 L CB 1.883 43.574 42.059 -0.613 0.000 1.276 242 L HN 0.669 nan 8.230 nan 0.000 0.403 243 T N 4.088 118.711 114.554 0.114 0.000 2.743 243 T HA 0.451 4.791 4.350 -0.017 0.000 0.292 243 T C -0.571 174.096 174.700 -0.056 0.000 0.972 243 T CA -0.341 61.800 62.100 0.068 0.000 0.967 243 T CB 0.630 69.524 68.868 0.043 0.000 0.926 243 T HN 0.550 nan 8.240 nan 0.000 0.459 244 E N 2.397 122.563 120.200 -0.057 0.000 2.166 244 E HA 0.536 4.876 4.350 -0.017 0.000 0.275 244 E C -1.111 175.472 176.600 -0.030 0.000 0.941 244 E CA -0.861 55.497 56.400 -0.071 0.000 0.784 244 E CB 2.066 31.718 29.700 -0.080 0.000 1.115 244 E HN 0.256 nan 8.360 nan 0.000 0.399 245 L N 2.160 123.373 121.223 -0.018 0.000 2.409 245 L HA 0.388 4.718 4.340 -0.017 0.000 0.272 245 L C -1.139 175.729 176.870 -0.003 0.000 0.980 245 L CA -0.125 54.714 54.840 -0.002 0.000 0.826 245 L CB 2.292 44.361 42.059 0.016 0.000 1.268 245 L HN 0.362 nan 8.230 nan 0.000 0.407 246 T N 4.875 119.425 114.554 -0.008 0.000 2.791 246 T HA 0.673 5.013 4.350 -0.017 0.000 0.288 246 T C -0.561 174.133 174.700 -0.010 0.000 0.999 246 T CA -0.393 61.699 62.100 -0.012 0.000 0.952 246 T CB 1.183 70.042 68.868 -0.015 0.000 0.938 246 T HN 0.557 nan 8.240 nan 0.000 0.444 247 V N 1.130 121.035 119.914 -0.015 0.000 3.001 247 V HA 0.908 5.018 4.120 -0.017 0.000 0.314 247 V C -0.604 175.479 176.094 -0.018 0.000 1.099 247 V CA -0.949 61.343 62.300 -0.013 0.000 0.989 247 V CB 1.922 33.739 31.823 -0.011 0.000 1.040 247 V HN 0.535 nan 8.190 nan 0.000 0.434 248 V N 3.569 123.478 119.914 -0.009 0.000 2.483 248 V HA 0.612 4.721 4.120 -0.017 0.000 0.295 248 V C -0.093 176.002 176.094 0.003 0.000 1.035 248 V CA -0.354 61.942 62.300 -0.006 0.000 0.896 248 V CB 1.293 33.115 31.823 -0.001 0.000 0.986 248 V HN 0.825 nan 8.190 nan 0.000 0.447 249 L N 2.639 123.867 121.223 0.008 0.000 2.301 249 L HA 0.564 4.894 4.340 -0.017 0.000 0.264 249 L C 1.052 177.951 176.870 0.049 0.000 1.016 249 L CA -0.599 54.264 54.840 0.038 0.000 0.821 249 L CB 2.010 44.099 42.059 0.049 0.000 1.346 249 L HN 0.531 nan 8.230 nan 0.000 0.429 250 E N 0.100 120.341 120.200 0.069 0.000 2.046 250 E HA -0.015 4.325 4.350 -0.017 0.000 0.190 250 E C -0.000 176.640 176.600 0.068 0.000 0.982 250 E CA 0.725 57.159 56.400 0.056 0.000 0.800 250 E CB 0.211 29.938 29.700 0.046 0.000 0.756 250 E HN 0.353 nan 8.360 nan 0.000 0.449 251 K N 1.732 122.199 120.400 0.112 0.000 2.485 251 K HA -0.003 4.307 4.320 -0.017 0.000 0.277 251 K C 0.166 176.827 176.600 0.102 0.000 0.990 251 K CA 0.453 56.818 56.287 0.131 0.000 0.994 251 K CB 0.463 33.117 32.500 0.257 0.000 0.906 251 K HN 0.027 nan 8.250 nan 0.000 0.488 252 Q N 1.048 120.895 119.800 0.078 0.000 2.359 252 Q HA 0.128 4.458 4.340 -0.017 0.000 0.275 252 Q C -0.501 175.530 176.000 0.051 0.000 1.082 252 Q CA -0.491 55.343 55.803 0.050 0.000 0.849 252 Q CB 1.307 30.066 28.738 0.035 0.000 1.377 252 Q HN 0.637 nan 8.270 nan 0.000 0.452 253 D N -0.079 120.340 120.400 0.032 0.000 2.701 253 D HA -0.146 4.484 4.640 -0.017 0.000 0.235 253 D C -0.360 175.964 176.300 0.040 0.000 1.155 253 D CA 0.464 54.481 54.000 0.029 0.000 0.649 253 D CB -1.309 39.509 40.800 0.030 0.000 1.050 253 D HN 0.154 nan 8.370 nan 0.000 0.425 254 V N 0.672 120.604 119.914 0.030 0.000 2.715 254 V HA 0.273 4.383 4.120 -0.017 0.000 0.299 254 V C 1.310 177.397 176.094 -0.012 0.000 1.054 254 V CA 0.477 62.786 62.300 0.016 0.000 1.077 254 V CB 1.601 33.371 31.823 -0.088 0.000 0.972 254 V HN 0.380 nan 8.190 nan 0.000 0.484 255 T N 0.674 115.232 114.554 0.006 0.000 2.932 255 T HA 0.481 4.821 4.350 -0.017 0.000 0.289 255 T C 0.906 175.607 174.700 0.002 0.000 1.039 255 T CA -0.598 61.508 62.100 0.011 0.000 1.024 255 T CB 1.656 70.546 68.868 0.037 0.000 1.090 255 T HN 0.121 nan 8.240 nan 0.000 0.496 256 V N 1.495 121.417 119.914 0.014 0.000 2.317 256 V HA -0.203 3.907 4.120 -0.017 0.000 0.251 256 V C 2.665 178.803 176.094 0.075 0.000 1.065 256 V CA 2.362 64.685 62.300 0.039 0.000 1.049 256 V CB -1.066 30.783 31.823 0.044 0.000 0.651 256 V HN 0.929 nan 8.190 nan 0.000 0.450 257 E N -0.114 120.129 120.200 0.073 0.000 2.051 257 E HA -0.236 4.104 4.350 -0.017 0.000 0.192 257 E C 2.290 178.953 176.600 0.105 0.000 0.991 257 E CA 1.393 57.846 56.400 0.088 0.000 0.799 257 E CB -0.348 29.393 29.700 0.068 0.000 0.748 257 E HN 0.687 nan 8.360 nan 0.000 0.449 258 Q N -0.080 119.792 119.800 0.119 0.000 2.124 258 Q HA -0.122 4.208 4.340 -0.017 0.000 0.202 258 Q C 2.234 178.400 176.000 0.277 0.000 0.977 258 Q CA 1.369 57.296 55.803 0.205 0.000 0.850 258 Q CB -0.077 28.839 28.738 0.297 0.000 0.901 258 Q HN 0.147 nan 8.270 nan 0.000 0.429 259 V N 1.514 121.505 119.914 0.128 0.000 2.307 259 V HA -0.245 3.865 4.120 -0.017 0.000 0.245 259 V C 1.746 177.900 176.094 0.101 0.000 1.045 259 V CA 1.715 64.052 62.300 0.063 0.000 1.024 259 V CB -0.560 31.215 31.823 -0.081 0.000 0.651 259 V HN 0.394 nan 8.190 nan 0.000 0.449 260 N N 0.030 118.829 118.700 0.165 0.000 2.104 260 N HA -0.174 4.556 4.740 -0.017 0.000 0.190 260 N C 1.871 177.430 175.510 0.081 0.000 1.024 260 N CA 1.326 54.529 53.050 0.255 0.000 0.853 260 N CB -0.323 38.377 38.487 0.356 0.000 1.008 260 N HN 0.467 nan 8.380 nan 0.000 0.424 261 E N 0.749 120.972 120.200 0.038 0.000 2.106 261 E HA -0.027 4.313 4.350 -0.017 0.000 0.192 261 E C 1.868 178.420 176.600 -0.081 0.000 0.984 261 E CA 0.703 57.067 56.400 -0.059 0.000 0.806 261 E CB -0.160 29.533 29.700 -0.011 0.000 0.750 261 E HN 0.315 nan 8.360 nan 0.000 0.458 262 A N 1.236 124.061 122.820 0.009 0.000 1.908 262 A HA -0.194 4.116 4.320 -0.017 0.000 0.218 262 A C 2.191 179.747 177.584 -0.047 0.000 1.181 262 A CA 1.563 53.604 52.037 0.006 0.000 0.627 262 A CB -0.356 18.733 19.000 0.148 0.000 0.818 262 A HN 0.142 nan 8.150 nan 0.000 0.445 263 M N -0.507 119.020 119.600 -0.123 0.000 2.099 263 M HA -0.102 4.368 4.480 -0.017 0.000 0.262 263 M C 2.166 178.320 176.300 -0.244 0.000 1.067 263 M CA 1.885 57.070 55.300 -0.190 0.000 1.124 263 M CB -1.198 30.936 32.600 -0.777 0.000 1.353 263 M HN 0.526 nan 8.290 nan 0.000 0.410 264 K N 0.474 120.574 120.400 -0.500 0.000 2.063 264 K HA -0.192 4.118 4.320 -0.017 0.000 0.208 264 K C 1.649 178.041 176.600 -0.347 0.000 1.048 264 K CA 1.415 57.232 56.287 -0.784 0.000 0.928 264 K CB -0.069 31.677 32.500 -1.256 0.000 0.713 264 K HN 0.261 nan 8.250 nan 0.000 0.442 265 N N 0.450 119.015 118.700 -0.224 0.000 2.289 265 N HA -0.135 4.595 4.740 -0.017 0.000 0.184 265 N C 1.249 176.729 175.510 -0.049 0.000 1.016 265 N CA 1.208 54.187 53.050 -0.119 0.000 0.872 265 N CB -0.118 38.313 38.487 -0.093 0.000 0.973 265 N HN 0.284 nan 8.380 nan 0.000 0.433 266 A N 0.380 123.202 122.820 0.003 0.000 2.251 266 A HA 0.098 4.408 4.320 -0.017 0.000 0.209 266 A C 0.881 178.579 177.584 0.190 0.000 1.187 266 A CA -0.192 51.913 52.037 0.113 0.000 0.823 266 A CB -0.291 18.826 19.000 0.194 0.000 0.846 266 A HN 0.285 nan 8.150 nan 0.000 0.486 267 S N 1.318 117.044 115.700 0.043 0.000 2.568 267 S HA 0.397 4.856 4.470 -0.017 0.000 0.282 267 S C -0.012 174.647 174.600 0.098 0.000 1.338 267 S CA 0.198 58.401 58.200 0.004 0.000 1.045 267 S CB 0.465 63.588 63.200 -0.128 0.000 0.873 267 S HN 0.788 nan 8.310 nan 0.000 0.516 268 N N -0.482 118.312 118.700 0.157 0.000 3.449 268 N HA 0.150 4.880 4.740 -0.017 0.000 0.312 268 N C 0.233 175.912 175.510 0.282 0.000 1.557 268 N CA -0.331 52.834 53.050 0.191 0.000 0.864 268 N CB -0.001 38.597 38.487 0.185 0.000 1.799 268 N HN 0.589 nan 8.380 nan 0.000 0.554 269 E N -0.261 120.101 120.200 0.270 0.000 2.418 269 E HA 0.024 4.364 4.350 -0.017 0.000 0.197 269 E C 0.067 176.894 176.600 0.379 0.000 1.026 269 E CA 1.248 57.825 56.400 0.296 0.000 0.862 269 E CB -0.273 29.517 29.700 0.150 0.000 0.799 269 E HN 0.467 nan 8.360 nan 0.000 0.518 270 S N -0.311 115.614 115.700 0.375 0.000 2.483 270 S HA 0.139 4.599 4.470 -0.017 0.000 0.221 270 S C -0.050 174.821 174.600 0.452 0.000 1.030 270 S CA -0.331 58.096 58.200 0.379 0.000 0.925 270 S CB 0.063 63.460 63.200 0.328 0.000 0.795 270 S HN 0.284 nan 8.310 nan 0.000 0.511 271 F N 2.889 122.947 119.950 0.181 0.000 2.382 271 F HA 0.687 5.203 4.527 -0.017 0.000 0.361 271 F C 0.343 176.071 175.800 -0.120 0.000 1.109 271 F CA -1.655 56.381 58.000 0.060 0.000 1.031 271 F CB 0.333 39.368 39.000 0.058 0.000 1.234 271 F HN 0.029 nan 8.300 nan 0.000 0.445 272 G N 3.966 112.398 108.800 -0.613 0.000 2.502 272 G HA2 0.368 4.318 3.960 -0.017 0.000 0.305 272 G HA3 0.368 4.318 3.960 -0.017 0.000 0.305 272 G C -2.304 172.206 174.900 -0.650 0.000 1.190 272 G CA -0.418 43.971 45.100 -1.185 0.000 0.933 272 G HN 0.602 nan 8.290 nan 0.000 0.503 273 Y N -0.424 119.561 120.300 -0.525 0.000 2.421 273 Y HA 0.618 5.158 4.550 -0.017 0.000 0.339 273 Y C -0.335 175.494 175.900 -0.118 0.000 0.996 273 Y CA -0.703 57.238 58.100 -0.265 0.000 1.046 273 Y CB 2.524 40.849 38.460 -0.225 0.000 1.226 273 Y HN 0.726 nan 8.280 nan 0.000 0.445 274 T N 4.279 118.481 114.554 -0.587 0.000 2.916 274 T HA 0.360 4.700 4.350 -0.017 0.000 0.305 274 T C -0.538 173.864 174.700 -0.498 0.000 1.119 274 T CA -0.483 61.379 62.100 -0.398 0.000 1.008 274 T CB 1.455 70.217 68.868 -0.176 0.000 1.129 274 T HN 0.840 nan 8.240 nan 0.000 0.480 275 E N 1.611 121.654 120.200 -0.262 0.000 2.624 275 E HA 0.185 4.525 4.350 -0.017 0.000 0.210 275 E C -0.849 175.706 176.600 -0.075 0.000 0.997 275 E CA -0.333 55.975 56.400 -0.152 0.000 0.999 275 E CB 0.580 30.255 29.700 -0.042 0.000 1.040 275 E HN 0.484 nan 8.360 nan 0.000 0.469 276 D N 1.564 121.918 120.400 -0.076 0.000 2.264 276 D HA 0.076 4.706 4.640 -0.017 0.000 0.249 276 D C -0.093 176.180 176.300 -0.045 0.000 1.070 276 D CA -0.059 53.910 54.000 -0.051 0.000 0.912 276 D CB 0.978 41.745 40.800 -0.054 0.000 1.193 276 D HN -0.038 nan 8.370 nan 0.000 0.427 277 E N 1.758 121.939 120.200 -0.031 0.000 2.110 277 E HA 0.149 4.489 4.350 -0.017 0.000 0.300 277 E C 0.296 176.875 176.600 -0.036 0.000 1.278 277 E CA -0.196 56.197 56.400 -0.012 0.000 1.365 277 E CB -0.234 29.464 29.700 -0.003 0.000 1.283 277 E HN 0.439 nan 8.360 nan 0.000 0.490 278 I N -1.516 119.003 120.570 -0.085 0.000 3.211 278 I HA 0.379 4.539 4.170 -0.017 0.000 0.297 278 I C 0.444 176.392 176.117 -0.282 0.000 1.095 278 I CA -0.900 60.269 61.300 -0.218 0.000 1.239 278 I CB 0.665 38.442 38.000 -0.371 0.000 1.455 278 I HN -0.048 nan 8.210 nan 0.000 0.630 279 V N -0.223 119.438 119.914 -0.422 0.000 3.119 279 V HA 0.467 4.577 4.120 -0.017 0.000 0.311 279 V C 1.098 176.761 176.094 -0.718 0.000 1.259 279 V CA 0.056 62.107 62.300 -0.416 0.000 1.067 279 V CB 0.891 32.636 31.823 -0.129 0.000 1.123 279 V HN 1.007 nan 8.190 nan 0.000 0.463 280 S N 0.653 116.099 115.700 -0.425 0.000 2.370 280 S HA -0.205 4.255 4.470 -0.017 0.000 0.226 280 S C 1.974 176.422 174.600 -0.254 0.000 1.033 280 S CA 1.970 59.986 58.200 -0.306 0.000 1.011 280 S CB -1.243 61.981 63.200 0.040 0.000 0.852 280 S HN 1.875 nan 8.310 nan 0.000 0.457 281 S N 2.061 117.652 115.700 -0.182 0.000 2.440 281 S HA -0.151 4.309 4.470 -0.017 0.000 0.238 281 S C 1.239 175.739 174.600 -0.167 0.000 1.010 281 S CA 1.220 59.336 58.200 -0.140 0.000 0.972 281 S CB -0.723 62.419 63.200 -0.098 0.000 0.774 281 S HN 0.486 nan 8.310 nan 0.000 0.501 282 D N 1.450 121.701 120.400 -0.248 0.000 2.312 282 D HA -0.005 4.625 4.640 -0.017 0.000 0.211 282 D C 1.824 177.995 176.300 -0.215 0.000 0.964 282 D CA 1.178 55.036 54.000 -0.236 0.000 0.877 282 D CB 0.112 40.729 40.800 -0.304 0.000 0.924 282 D HN 0.630 nan 8.370 nan 0.000 0.515 283 V N -2.415 117.360 119.914 -0.231 0.000 3.578 283 V HA 0.171 4.281 4.120 -0.017 0.000 0.290 283 V C 0.776 176.833 176.094 -0.061 0.000 1.376 283 V CA -0.361 61.866 62.300 -0.123 0.000 1.083 283 V CB -0.057 31.717 31.823 -0.081 0.000 0.911 283 V HN -0.240 nan 8.190 nan 0.000 0.433 284 V N 3.323 123.187 119.914 -0.082 0.000 2.475 284 V HA 0.461 4.571 4.120 -0.017 0.000 0.292 284 V C 1.706 177.778 176.094 -0.036 0.000 1.003 284 V CA 1.592 63.858 62.300 -0.057 0.000 1.120 284 V CB -0.465 31.320 31.823 -0.064 0.000 0.937 284 V HN 0.989 nan 8.190 nan 0.000 0.476 285 G N 4.001 112.791 108.800 -0.016 0.000 2.175 285 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.244 285 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.244 285 G C 0.153 175.043 174.900 -0.017 0.000 0.982 285 G CA 0.183 45.275 45.100 -0.013 0.000 0.641 285 G HN 0.910 nan 8.290 nan 0.000 0.527 286 M N 0.258 119.856 119.600 -0.005 0.000 2.226 286 M HA 0.647 5.117 4.480 -0.017 0.000 0.324 286 M C 1.276 177.567 176.300 -0.015 0.000 1.112 286 M CA 0.893 56.181 55.300 -0.020 0.000 1.176 286 M CB 0.918 33.544 32.600 0.044 0.000 1.430 286 M HN 0.403 nan 8.290 nan 0.000 0.462 287 T N -2.243 112.244 114.554 -0.111 0.000 3.044 287 T HA 0.293 4.633 4.350 -0.017 0.000 0.260 287 T C -0.066 174.611 174.700 -0.038 0.000 1.019 287 T CA -0.400 61.651 62.100 -0.082 0.000 0.921 287 T CB -0.616 68.172 68.868 -0.133 0.000 1.053 287 T HN 0.656 nan 8.240 nan 0.000 0.533 288 Y N 1.311 121.663 120.300 0.087 0.000 2.497 288 Y HA 0.427 4.967 4.550 -0.017 0.000 0.334 288 Y C 1.991 177.989 175.900 0.164 0.000 1.199 288 Y CA -0.422 57.758 58.100 0.132 0.000 1.425 288 Y CB 0.649 39.201 38.460 0.153 0.000 1.291 288 Y HN 0.179 nan 8.280 nan 0.000 0.562 289 G N 0.903 109.920 108.800 0.361 0.000 2.448 289 G HA2 -0.042 3.908 3.960 -0.017 0.000 0.218 289 G HA3 -0.042 3.908 3.960 -0.017 0.000 0.218 289 G C 0.161 175.241 174.900 0.299 0.000 1.135 289 G CA 0.771 46.037 45.100 0.277 0.000 0.784 289 G HN 0.469 nan 8.290 nan 0.000 0.543 290 S N -1.251 114.673 115.700 0.372 0.000 2.562 290 S HA 0.493 4.952 4.470 -0.017 0.000 0.274 290 S C -2.092 172.741 174.600 0.389 0.000 1.160 290 S CA -0.692 57.739 58.200 0.385 0.000 0.933 290 S CB 1.496 64.911 63.200 0.358 0.000 1.100 290 S HN 0.329 nan 8.310 nan 0.000 0.468 291 L N 5.611 127.030 121.223 0.327 0.000 2.353 291 L HA 0.651 4.981 4.340 -0.017 0.000 0.270 291 L C -1.136 175.844 176.870 0.183 0.000 1.003 291 L CA -0.465 54.465 54.840 0.149 0.000 0.862 291 L CB 0.678 42.856 42.059 0.199 0.000 1.221 291 L HN 0.700 nan 8.230 nan 0.000 0.430 292 F N 4.148 124.041 119.950 -0.094 0.000 2.456 292 F HA 0.342 4.859 4.527 -0.017 0.000 0.358 292 F C 0.246 175.979 175.800 -0.113 0.000 1.095 292 F CA 0.059 58.039 58.000 -0.033 0.000 1.216 292 F CB 0.574 39.512 39.000 -0.104 0.000 1.125 292 F HN 0.557 nan 8.300 nan 0.000 0.549 293 D N 5.073 125.023 120.400 -0.749 0.000 2.427 293 D HA 0.339 4.969 4.640 -0.017 0.000 0.226 293 D C 0.509 176.421 176.300 -0.646 0.000 1.076 293 D CA -0.095 53.619 54.000 -0.476 0.000 0.849 293 D CB 1.593 42.295 40.800 -0.164 0.000 1.052 293 D HN 0.685 nan 8.370 nan 0.000 0.515 294 A N 2.698 125.272 122.820 -0.411 0.000 2.066 294 A HA -0.100 4.210 4.320 -0.017 0.000 0.218 294 A C 1.955 179.486 177.584 -0.089 0.000 1.157 294 A CA 1.620 53.583 52.037 -0.124 0.000 0.670 294 A CB -0.568 18.434 19.000 0.004 0.000 0.804 294 A HN 0.627 nan 8.150 nan 0.000 0.453 295 T N -2.415 112.069 114.554 -0.118 0.000 3.007 295 T HA -0.120 4.220 4.350 -0.017 0.000 0.270 295 T C 1.417 176.075 174.700 -0.069 0.000 1.107 295 T CA 1.462 63.525 62.100 -0.061 0.000 1.118 295 T CB -0.298 68.548 68.868 -0.036 0.000 0.889 295 T HN 0.631 nan 8.240 nan 0.000 0.506 296 Q N 0.777 120.496 119.800 -0.134 0.000 2.282 296 Q HA 0.159 4.489 4.340 -0.017 0.000 0.206 296 Q C -0.065 175.866 176.000 -0.115 0.000 0.878 296 Q CA -0.100 55.621 55.803 -0.137 0.000 0.944 296 Q CB 0.467 29.080 28.738 -0.208 0.000 1.100 296 Q HN 0.408 nan 8.270 nan 0.000 0.509 297 T N 2.634 117.142 114.554 -0.077 0.000 2.853 297 T HA 0.169 4.509 4.350 -0.017 0.000 0.298 297 T C 0.055 174.756 174.700 0.002 0.000 0.978 297 T CA 0.160 62.266 62.100 0.010 0.000 1.152 297 T CB 0.422 69.367 68.868 0.127 0.000 0.914 297 T HN 0.018 nan 8.240 nan 0.000 0.539 298 R N 2.257 122.753 120.500 -0.005 0.000 2.686 298 R HA 0.590 4.920 4.340 -0.017 0.000 0.283 298 R C -1.330 174.960 176.300 -0.016 0.000 0.978 298 R CA -0.781 55.313 56.100 -0.011 0.000 0.897 298 R CB 1.939 32.228 30.300 -0.019 0.000 1.192 298 R HN 0.382 nan 8.270 nan 0.000 0.457 299 V N 3.613 123.517 119.914 -0.016 0.000 2.448 299 V HA 0.401 4.511 4.120 -0.017 0.000 0.295 299 V C -0.123 175.960 176.094 -0.017 0.000 1.025 299 V CA -0.853 61.432 62.300 -0.025 0.000 0.859 299 V CB 1.604 33.410 31.823 -0.029 0.000 0.988 299 V HN 0.707 nan 8.190 nan 0.000 0.431 300 M N 5.055 124.643 119.600 -0.019 0.000 2.129 300 M HA 0.587 5.057 4.480 -0.017 0.000 0.348 300 M C -0.434 175.859 176.300 -0.012 0.000 1.116 300 M CA 0.656 55.948 55.300 -0.013 0.000 1.022 300 M CB 1.403 33.995 32.600 -0.013 0.000 1.599 300 M HN 0.503 nan 8.290 nan 0.000 0.449 301 S N 3.989 119.684 115.700 -0.008 0.000 2.478 301 S HA 0.795 5.255 4.470 -0.017 0.000 0.312 301 S C -1.215 173.383 174.600 -0.003 0.000 1.094 301 S CA -0.752 57.445 58.200 -0.005 0.000 1.081 301 S CB 1.473 64.672 63.200 -0.003 0.000 1.007 301 S HN 0.602 nan 8.310 nan 0.000 0.475 302 V N 3.238 123.151 119.914 -0.002 0.000 2.447 302 V HA 0.680 4.790 4.120 -0.017 0.000 0.292 302 V C 0.938 177.032 176.094 0.000 0.000 1.021 302 V CA 0.041 62.340 62.300 -0.001 0.000 0.850 302 V CB 0.541 32.363 31.823 -0.002 0.000 1.005 302 V HN 1.172 nan 8.190 nan 0.000 0.426 303 G N 4.837 113.637 108.800 0.001 0.000 2.651 303 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.315 303 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.315 303 G C 0.477 175.379 174.900 0.004 0.000 1.258 303 G CA 0.811 45.912 45.100 0.003 0.000 1.002 303 G HN 0.638 nan 8.290 nan 0.000 0.551 304 D N 1.892 122.294 120.400 0.004 0.000 2.349 304 D HA 0.092 4.721 4.640 -0.017 0.000 0.224 304 D C 1.329 177.632 176.300 0.005 0.000 1.029 304 D CA 0.567 54.571 54.000 0.006 0.000 0.879 304 D CB 0.040 40.844 40.800 0.007 0.000 0.906 304 D HN 0.384 nan 8.370 nan 0.000 0.528 305 R N 0.890 121.391 120.500 0.002 0.000 2.295 305 R HA 0.436 4.766 4.340 -0.017 0.000 0.324 305 R C 0.040 176.338 176.300 -0.003 0.000 0.968 305 R CA -0.387 55.713 56.100 0.000 0.000 0.837 305 R CB 1.680 31.980 30.300 -0.000 0.000 1.133 305 R HN -0.005 nan 8.270 nan 0.000 0.450 306 Q N 2.094 121.890 119.800 -0.006 0.000 2.413 306 Q HA 0.490 4.820 4.340 -0.017 0.000 0.276 306 Q C -1.185 174.804 176.000 -0.018 0.000 1.099 306 Q CA -1.228 54.567 55.803 -0.014 0.000 0.814 306 Q CB 2.396 31.122 28.738 -0.019 0.000 1.379 306 Q HN 0.120 nan 8.270 nan 0.000 0.436 307 L N 1.380 122.589 121.223 -0.022 0.000 2.365 307 L HA 0.569 4.899 4.340 -0.017 0.000 0.273 307 L C -1.067 175.781 176.870 -0.037 0.000 1.000 307 L CA -0.717 54.107 54.840 -0.026 0.000 0.819 307 L CB 2.223 44.270 42.059 -0.019 0.000 1.284 307 L HN 0.428 nan 8.230 nan 0.000 0.418 308 V N 3.442 123.328 119.914 -0.046 0.000 2.444 308 V HA 0.516 4.626 4.120 -0.017 0.000 0.294 308 V C -0.261 175.811 176.094 -0.036 0.000 1.022 308 V CA -0.895 61.369 62.300 -0.061 0.000 0.850 308 V CB 1.949 33.701 31.823 -0.119 0.000 0.992 308 V HN 0.702 nan 8.190 nan 0.000 0.426 309 K N 4.222 124.608 120.400 -0.023 0.000 2.221 309 K HA 0.864 5.174 4.320 -0.017 0.000 0.258 309 K C -0.900 175.703 176.600 0.005 0.000 0.944 309 K CA -0.489 55.789 56.287 -0.014 0.000 0.823 309 K CB 2.044 34.528 32.500 -0.027 0.000 1.113 309 K HN 0.615 nan 8.250 nan 0.000 0.431 310 V N -0.801 119.123 119.914 0.017 0.000 3.182 310 V HA 0.998 5.107 4.120 -0.017 0.000 0.308 310 V C -1.455 174.590 176.094 -0.082 0.000 1.240 310 V CA -0.865 61.451 62.300 0.027 0.000 1.063 310 V CB 1.519 33.538 31.823 0.326 0.000 1.076 310 V HN 0.915 nan 8.190 nan 0.000 0.446 311 A N 0.513 123.179 122.820 -0.257 0.000 2.547 311 A HA 1.049 5.359 4.320 -0.017 0.000 0.297 311 A C -0.550 176.800 177.584 -0.390 0.000 1.056 311 A CA -0.189 51.666 52.037 -0.303 0.000 0.688 311 A CB 1.571 20.339 19.000 -0.386 0.000 1.282 311 A HN 2.634 nan 8.150 nan 0.000 0.400 312 A N 0.832 123.520 122.820 -0.220 0.000 2.398 312 A HA 0.708 5.018 4.320 -0.017 0.000 0.301 312 A C -1.297 176.300 177.584 0.023 0.000 1.041 312 A CA -0.422 51.594 52.037 -0.035 0.000 0.711 312 A CB 0.566 19.702 19.000 0.227 0.000 1.240 312 A HN 0.891 nan 8.150 nan 0.000 0.420 313 W N 0.948 122.327 121.300 0.133 0.000 2.283 313 W HA 0.618 5.268 4.660 -0.017 0.000 0.341 313 W C -0.235 176.493 176.519 0.349 0.000 1.206 313 W CA 0.559 58.007 57.345 0.172 0.000 1.294 313 W CB 0.907 30.400 29.460 0.055 0.000 1.154 313 W HN 0.694 nan 8.180 nan 0.000 0.613 314 Y N -0.888 119.591 120.300 0.299 0.000 2.521 314 Y HA 0.288 4.828 4.550 -0.017 0.000 0.332 314 Y C -1.188 174.792 175.900 0.134 0.000 1.121 314 Y CA -2.514 55.708 58.100 0.204 0.000 1.037 314 Y CB 0.425 38.981 38.460 0.161 0.000 1.330 314 Y HN 0.305 nan 8.280 nan 0.000 0.452 315 D N 2.429 122.922 120.400 0.154 0.000 2.374 315 D HA 0.099 4.729 4.640 -0.017 0.000 0.240 315 D C 0.620 176.965 176.300 0.075 0.000 1.229 315 D CA 0.096 54.107 54.000 0.019 0.000 0.895 315 D CB 0.307 41.134 40.800 0.045 0.000 1.046 315 D HN 0.819 nan 8.370 nan 0.000 0.498 316 N N 2.792 121.431 118.700 -0.101 0.000 2.334 316 N HA -0.225 4.505 4.740 -0.017 0.000 0.187 316 N C 1.015 176.618 175.510 0.154 0.000 1.016 316 N CA 1.109 54.205 53.050 0.076 0.000 0.879 316 N CB 0.118 38.505 38.487 -0.167 0.000 0.965 316 N HN 0.493 nan 8.380 nan 0.000 0.438 317 E N -0.221 120.029 120.200 0.084 0.000 2.021 317 E HA -0.028 4.312 4.350 -0.017 0.000 0.191 317 E C 1.738 178.430 176.600 0.153 0.000 0.971 317 E CA 0.890 57.357 56.400 0.111 0.000 0.825 317 E CB -0.107 29.619 29.700 0.043 0.000 0.788 317 E HN 0.212 nan 8.360 nan 0.000 0.460 318 M N 0.780 120.439 119.600 0.100 0.000 2.200 318 M HA -0.049 4.421 4.480 -0.017 0.000 0.265 318 M C 2.107 178.473 176.300 0.109 0.000 1.066 318 M CA 1.388 56.738 55.300 0.085 0.000 1.127 318 M CB -0.036 32.590 32.600 0.042 0.000 1.379 318 M HN -0.083 nan 8.290 nan 0.000 0.420 319 S N -0.642 115.154 115.700 0.160 0.000 2.359 319 S HA -0.204 4.256 4.470 -0.017 0.000 0.224 319 S C 1.810 176.529 174.600 0.198 0.000 1.035 319 S CA 1.664 59.984 58.200 0.201 0.000 1.018 319 S CB -0.754 62.625 63.200 0.299 0.000 0.876 319 S HN 0.672 nan 8.310 nan 0.000 0.448 320 Y N 2.372 122.757 120.300 0.142 0.000 2.242 320 Y HA -0.153 4.386 4.550 -0.017 0.000 0.291 320 Y C 2.535 178.485 175.900 0.083 0.000 1.137 320 Y CA 1.714 59.888 58.100 0.123 0.000 1.181 320 Y CB -0.857 37.687 38.460 0.140 0.000 0.989 320 Y HN 0.171 nan 8.280 nan 0.000 0.527 321 T N 0.486 115.076 114.554 0.061 0.000 2.777 321 T HA -0.129 4.210 4.350 -0.017 0.000 0.266 321 T C 2.124 176.760 174.700 -0.107 0.000 1.040 321 T CA 1.304 63.385 62.100 -0.032 0.000 1.141 321 T CB -0.684 68.222 68.868 0.063 0.000 0.868 321 T HN 0.470 nan 8.240 nan 0.000 0.444 322 A N 1.523 124.304 122.820 -0.065 0.000 1.933 322 A HA -0.136 4.174 4.320 -0.017 0.000 0.218 322 A C 2.384 179.876 177.584 -0.155 0.000 1.175 322 A CA 1.116 53.096 52.037 -0.095 0.000 0.628 322 A CB -0.483 18.485 19.000 -0.053 0.000 0.814 322 A HN 0.351 nan 8.150 nan 0.000 0.444 323 Q N -0.859 118.859 119.800 -0.137 0.000 2.061 323 Q HA -0.187 4.143 4.340 -0.017 0.000 0.204 323 Q C 2.117 177.978 176.000 -0.232 0.000 0.984 323 Q CA 1.367 57.081 55.803 -0.149 0.000 0.846 323 Q CB -0.690 28.008 28.738 -0.067 0.000 0.902 323 Q HN 0.543 nan 8.270 nan 0.000 0.421 324 L N 0.331 121.335 121.223 -0.364 0.000 1.990 324 L HA -0.192 4.138 4.340 -0.017 0.000 0.213 324 L C 2.366 179.127 176.870 -0.182 0.000 1.072 324 L CA 1.535 56.195 54.840 -0.299 0.000 0.755 324 L CB -0.780 41.066 42.059 -0.356 0.000 0.889 324 L HN -0.008 nan 8.230 nan 0.000 0.432 325 V N -0.855 118.948 119.914 -0.184 0.000 2.427 325 V HA -0.250 3.860 4.120 -0.017 0.000 0.248 325 V C 2.625 178.582 176.094 -0.228 0.000 1.051 325 V CA 1.701 63.905 62.300 -0.160 0.000 1.048 325 V CB -0.619 31.123 31.823 -0.134 0.000 0.666 325 V HN 0.423 nan 8.190 nan 0.000 0.456 326 R N -0.175 120.099 120.500 -0.377 0.000 2.081 326 R HA -0.135 4.195 4.340 -0.017 0.000 0.235 326 R C 2.427 178.412 176.300 -0.525 0.000 1.131 326 R CA 1.996 57.662 56.100 -0.723 0.000 0.960 326 R CB -0.692 28.717 30.300 -1.484 0.000 0.856 326 R HN 0.469 nan 8.270 nan 0.000 0.436 327 T N 1.537 115.969 114.554 -0.203 0.000 2.821 327 T HA -0.098 4.242 4.350 -0.017 0.000 0.267 327 T C 1.637 176.404 174.700 0.112 0.000 1.046 327 T CA 0.883 63.070 62.100 0.146 0.000 1.139 327 T CB -0.205 68.756 68.868 0.155 0.000 0.871 327 T HN 0.057 nan 8.240 nan 0.000 0.454 328 L N 1.903 123.128 121.223 0.003 0.000 1.990 328 L HA -0.082 4.248 4.340 -0.017 0.000 0.213 328 L C 2.585 179.459 176.870 0.005 0.000 1.072 328 L CA 2.208 57.045 54.840 -0.005 0.000 0.755 328 L CB -1.258 40.771 42.059 -0.049 0.000 0.889 328 L HN 0.235 nan 8.230 nan 0.000 0.432 329 A N -1.873 120.934 122.820 -0.022 0.000 1.902 329 A HA -0.267 4.043 4.320 -0.017 0.000 0.217 329 A C 2.308 179.924 177.584 0.053 0.000 1.181 329 A CA 1.738 53.766 52.037 -0.015 0.000 0.623 329 A CB -1.170 17.795 19.000 -0.059 0.000 0.818 329 A HN 0.628 nan 8.150 nan 0.000 0.443 330 Y N -0.334 119.972 120.300 0.009 0.000 2.145 330 Y HA -0.161 4.379 4.550 -0.017 0.000 0.286 330 Y C 2.100 178.045 175.900 0.076 0.000 1.145 330 Y CA 1.809 59.966 58.100 0.095 0.000 1.148 330 Y CB -0.318 38.284 38.460 0.236 0.000 0.981 330 Y HN 0.250 nan 8.280 nan 0.000 0.507 331 L N 0.422 121.747 121.223 0.170 0.000 2.012 331 L HA -0.196 4.134 4.340 -0.017 0.000 0.210 331 L C 2.438 179.293 176.870 -0.024 0.000 1.073 331 L CA 2.263 57.147 54.840 0.072 0.000 0.748 331 L CB -1.396 40.719 42.059 0.094 0.000 0.891 331 L HN 0.291 nan 8.230 nan 0.000 0.431 332 A N -1.283 121.521 122.820 -0.027 0.000 1.930 332 A HA -0.186 4.124 4.320 -0.017 0.000 0.217 332 A C 2.079 179.619 177.584 -0.074 0.000 1.175 332 A CA 1.536 53.544 52.037 -0.049 0.000 0.627 332 A CB -0.564 18.408 19.000 -0.046 0.000 0.815 332 A HN 0.587 nan 8.150 nan 0.000 0.443 333 E N -0.667 119.471 120.200 -0.104 0.000 2.512 333 E HA 0.181 4.520 4.350 -0.017 0.000 0.195 333 E C -0.074 176.430 176.600 -0.160 0.000 1.083 333 E CA -0.313 56.014 56.400 -0.121 0.000 0.873 333 E CB -0.078 29.553 29.700 -0.115 0.000 0.897 333 E HN 0.550 nan 8.360 nan 0.000 0.514 334 L N 0.000 121.121 121.223 -0.170 0.000 2.949 334 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 334 L CA 0.000 54.747 54.840 -0.156 0.000 0.813 334 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502