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 3juj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKKCLFPAA GYGTRFLPIT KTIPKEMLPI VDKPLIQYAV EEAMEAGCEV DATA SEQUENCE MAIVTGRNKR SLEDYFDTSY EIEHQIQGTN KENALKSIRN IIEKCCFSYV DATA SEQUENCE RQKQMKGLGH AILTGEALIG NEPFAVILAD DLCISHDHPS VLKQMTSLYQ DATA SEQUENCE KYQCSIVAIE EVALEEVSKY GVIRGEWLEE GVYEIKDMVE KPNQEDAPSN DATA SEQUENCE LAVIGRYILT PDIFEILSET KPGKNNEIQI TDALRTQAKR KRIIAYQFKG DATA SEQUENCE KRYDCGSVEG YIEASNAYYK KRL 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 2.830 123.363 120.570 -0.062 0.000 2.587 2 I HA 0.006 4.177 4.170 0.001 0.000 0.284 2 I C 1.075 177.157 176.117 -0.057 0.000 1.134 2 I CA 0.399 61.633 61.300 -0.110 0.000 1.410 2 I CB 0.286 38.174 38.000 -0.187 0.000 1.392 2 I HN 0.659 nan 8.210 nan 0.000 0.545 3 K N 4.949 125.327 120.400 -0.037 0.000 2.276 3 K HA 0.161 4.481 4.320 0.001 0.000 0.198 3 K C 0.155 176.731 176.600 -0.040 0.000 1.052 3 K CA 0.973 57.241 56.287 -0.032 0.000 0.984 3 K CB 0.373 32.860 32.500 -0.022 0.000 0.836 3 K HN 0.471 nan 8.250 nan 0.000 0.490 4 K N -0.669 119.716 120.400 -0.025 0.000 2.203 4 K HA 0.423 4.744 4.320 0.001 0.000 0.251 4 K C -1.165 175.421 176.600 -0.023 0.000 0.944 4 K CA -0.806 55.461 56.287 -0.034 0.000 0.829 4 K CB 2.233 34.712 32.500 -0.036 0.000 1.125 4 K HN -0.065 nan 8.250 nan 0.000 0.430 5 C N 3.777 123.035 119.300 -0.070 0.000 2.396 5 C HA 0.453 4.914 4.460 0.001 0.000 0.321 5 C C -0.386 174.437 174.990 -0.278 0.000 1.233 5 C CA -0.801 58.108 59.018 -0.182 0.000 1.440 5 C CB -0.003 27.563 27.740 -0.290 0.000 2.110 5 C HN 0.835 nan 8.230 nan 0.000 0.473 6 L N 5.014 126.093 121.223 -0.240 0.000 2.350 6 L HA 0.570 4.911 4.340 0.001 0.000 0.275 6 L C -1.137 175.503 176.870 -0.384 0.000 1.099 6 L CA -0.157 54.571 54.840 -0.185 0.000 0.808 6 L CB 1.028 43.052 42.059 -0.057 0.000 1.149 6 L HN 0.719 nan 8.230 nan 0.000 0.442 7 F N 4.165 124.109 119.950 -0.010 0.000 2.532 7 F HA 0.354 4.882 4.527 0.001 0.000 0.365 7 F C -2.119 173.691 175.800 0.016 0.000 1.112 7 F CA -1.958 56.050 58.000 0.013 0.000 1.082 7 F CB 1.211 40.213 39.000 0.004 0.000 1.319 7 F HN 0.299 nan 8.300 nan 0.000 0.457 8 P HA 0.212 nan 4.420 nan 0.000 0.270 8 P C -0.243 177.121 177.300 0.107 0.000 1.242 8 P CA 0.223 63.379 63.100 0.094 0.000 0.768 8 P CB 1.051 32.789 31.700 0.064 0.000 0.820 9 A N 3.524 126.392 122.820 0.080 0.000 2.676 9 A HA 0.534 4.854 4.320 0.001 0.000 0.258 9 A C 1.146 178.731 177.584 0.001 0.000 0.898 9 A CA 0.214 52.285 52.037 0.058 0.000 1.087 9 A CB -0.200 18.855 19.000 0.092 0.000 1.214 9 A HN 0.412 nan 8.150 nan 0.000 0.474 10 A N -0.289 122.517 122.820 -0.023 0.000 2.169 10 A HA 0.514 4.835 4.320 0.001 0.000 0.210 10 A C 1.444 178.938 177.584 -0.149 0.000 1.168 10 A CA 0.639 52.621 52.037 -0.092 0.000 0.813 10 A CB -0.469 18.487 19.000 -0.073 0.000 0.861 10 A HN 1.273 nan 8.150 nan 0.000 0.481 11 G N -1.268 107.499 108.800 -0.054 0.000 2.238 11 G HA2 0.007 3.968 3.960 0.001 0.000 0.234 11 G HA3 0.007 3.968 3.960 0.001 0.000 0.234 11 G C 0.247 175.111 174.900 -0.061 0.000 1.181 11 G CA 0.144 45.240 45.100 -0.008 0.000 0.871 11 G HN 0.373 nan 8.290 nan 0.000 0.490 12 Y N 1.317 121.630 120.300 0.022 0.000 2.578 12 Y HA 0.150 4.701 4.550 0.001 0.000 0.297 12 Y C 2.383 178.296 175.900 0.022 0.000 1.176 12 Y CA 0.649 58.761 58.100 0.021 0.000 1.315 12 Y CB 0.050 38.525 38.460 0.025 0.000 1.031 12 Y HN 0.881 nan 8.280 nan 0.000 0.524 13 G N 0.411 109.285 108.800 0.123 0.000 2.422 13 G HA2 -0.372 3.589 3.960 0.001 0.000 0.301 13 G HA3 -0.372 3.589 3.960 0.001 0.000 0.301 13 G C 1.083 176.087 174.900 0.173 0.000 0.981 13 G CA 0.781 45.939 45.100 0.097 0.000 0.994 13 G HN 0.408 nan 8.290 nan 0.000 0.514 14 T N 0.047 114.704 114.554 0.172 0.000 2.720 14 T HA -0.159 4.192 4.350 0.001 0.000 0.268 14 T C 2.429 177.201 174.700 0.119 0.000 1.037 14 T CA 1.717 63.896 62.100 0.132 0.000 1.144 14 T CB -0.118 68.802 68.868 0.088 0.000 0.864 14 T HN 0.574 nan 8.240 nan 0.000 0.444 15 R N 0.007 120.601 120.500 0.157 0.000 2.357 15 R HA 0.098 4.439 4.340 0.001 0.000 0.202 15 R C 0.534 176.818 176.300 -0.027 0.000 1.047 15 R CA 0.637 56.785 56.100 0.079 0.000 1.034 15 R CB -0.198 30.161 30.300 0.100 0.000 0.875 15 R HN 0.349 nan 8.270 nan 0.000 0.473 16 F N -0.411 119.517 119.950 -0.036 0.000 2.764 16 F HA 0.227 4.755 4.527 0.002 0.000 0.310 16 F C 0.052 175.827 175.800 -0.041 0.000 1.124 16 F CA -0.653 57.309 58.000 -0.064 0.000 1.252 16 F CB 0.436 39.360 39.000 -0.127 0.000 1.010 16 F HN -0.160 nan 8.300 nan 0.000 0.518 17 L N 2.410 123.691 121.223 0.097 0.000 2.464 17 L HA 0.143 4.484 4.340 0.001 0.000 0.264 17 L C -0.539 176.347 176.870 0.026 0.000 1.199 17 L CA -0.805 54.073 54.840 0.063 0.000 0.818 17 L CB 0.104 42.191 42.059 0.047 0.000 1.102 17 L HN 0.016 nan 8.230 nan 0.000 0.473 18 P HA -0.012 nan 4.420 nan 0.000 0.230 18 P C 1.692 179.014 177.300 0.037 0.000 1.168 18 P CA 0.514 63.631 63.100 0.030 0.000 0.793 18 P CB 0.515 32.225 31.700 0.017 0.000 0.851 19 I N 0.302 120.896 120.570 0.040 0.000 2.502 19 I HA -0.184 3.987 4.170 0.001 0.000 0.258 19 I C 1.500 177.635 176.117 0.031 0.000 1.172 19 I CA 1.293 62.613 61.300 0.035 0.000 1.430 19 I CB -0.198 37.827 38.000 0.042 0.000 1.086 19 I HN -0.094 nan 8.210 nan 0.000 0.440 20 T N 1.259 115.844 114.554 0.051 0.000 3.148 20 T HA -0.050 4.301 4.350 0.001 0.000 0.253 20 T C 1.659 176.385 174.700 0.043 0.000 1.134 20 T CA 0.794 62.919 62.100 0.042 0.000 1.051 20 T CB -0.065 68.849 68.868 0.077 0.000 0.959 20 T HN 0.567 nan 8.240 nan 0.000 0.525 21 K N -0.018 120.410 120.400 0.045 0.000 2.288 21 K HA 0.025 4.346 4.320 0.001 0.000 0.201 21 K C 1.478 178.093 176.600 0.025 0.000 1.048 21 K CA 1.126 57.442 56.287 0.048 0.000 0.956 21 K CB 0.050 32.575 32.500 0.042 0.000 0.746 21 K HN 0.121 nan 8.250 nan 0.000 0.461 22 T N 0.483 115.044 114.554 0.011 0.000 3.138 22 T HA 0.254 4.605 4.350 0.001 0.000 0.245 22 T C 0.382 175.071 174.700 -0.018 0.000 0.982 22 T CA -0.286 61.812 62.100 -0.003 0.000 1.134 22 T CB 0.358 69.224 68.868 -0.002 0.000 1.032 22 T HN -0.018 nan 8.240 nan 0.000 0.442 23 I N 4.883 125.440 120.570 -0.021 0.000 2.352 23 I HA 0.273 4.444 4.170 0.001 0.000 0.290 23 I C -2.327 173.757 176.117 -0.055 0.000 1.036 23 I CA -3.075 58.200 61.300 -0.041 0.000 1.336 23 I CB 0.382 38.356 38.000 -0.043 0.000 1.407 23 I HN 0.051 nan 8.210 nan 0.000 0.497 24 P HA 0.011 nan 4.420 nan 0.000 0.266 24 P C 0.453 177.689 177.300 -0.106 0.000 1.195 24 P CA -0.273 62.781 63.100 -0.077 0.000 0.768 24 P CB 1.171 32.832 31.700 -0.065 0.000 0.838 25 K N 3.425 123.752 120.400 -0.122 0.000 2.044 25 K HA -0.218 4.102 4.320 0.001 0.000 0.210 25 K C 1.470 177.952 176.600 -0.196 0.000 1.049 25 K CA 2.055 58.219 56.287 -0.204 0.000 0.927 25 K CB -0.837 31.546 32.500 -0.195 0.000 0.713 25 K HN 0.320 nan 8.250 nan 0.000 0.443 26 E N -0.492 119.640 120.200 -0.112 0.000 2.396 26 E HA -0.113 4.238 4.350 0.001 0.000 0.200 26 E C 1.157 177.702 176.600 -0.092 0.000 1.023 26 E CA 0.825 57.185 56.400 -0.067 0.000 0.857 26 E CB -0.069 29.630 29.700 -0.001 0.000 0.775 26 E HN 0.285 nan 8.360 nan 0.000 0.525 27 M N -0.056 119.466 119.600 -0.129 0.000 2.371 27 M HA 0.182 4.663 4.480 0.001 0.000 0.246 27 M C -0.047 176.161 176.300 -0.153 0.000 1.103 27 M CA -0.020 55.177 55.300 -0.172 0.000 1.010 27 M CB 0.009 32.505 32.600 -0.173 0.000 1.457 27 M HN 0.050 nan 8.290 nan 0.000 0.486 28 L N 3.429 124.566 121.223 -0.143 0.000 2.456 28 L HA 0.128 4.468 4.340 0.001 0.000 0.272 28 L C -1.797 175.086 176.870 0.022 0.000 1.189 28 L CA -1.172 53.612 54.840 -0.093 0.000 0.846 28 L CB 0.025 41.920 42.059 -0.272 0.000 1.111 28 L HN -0.048 nan 8.230 nan 0.000 0.475 29 P HA 0.121 nan 4.420 nan 0.000 0.284 29 P C 0.243 177.603 177.300 0.101 0.000 1.253 29 P CA -0.465 62.677 63.100 0.070 0.000 0.800 29 P CB 2.009 33.728 31.700 0.032 0.000 0.961 30 I N 2.741 123.327 120.570 0.025 0.000 2.641 30 I HA -0.095 4.076 4.170 0.001 0.000 0.232 30 I C 2.127 178.185 176.117 -0.099 0.000 1.060 30 I CA 1.259 62.471 61.300 -0.146 0.000 1.417 30 I CB -1.124 36.709 38.000 -0.280 0.000 1.227 30 I HN 0.203 nan 8.210 nan 0.000 0.434 31 V N 0.260 120.173 119.914 -0.001 0.000 2.785 31 V HA 0.123 4.243 4.120 0.001 0.000 0.226 31 V C 0.915 177.030 176.094 0.034 0.000 1.127 31 V CA 0.980 63.301 62.300 0.034 0.000 1.193 31 V CB -1.036 30.860 31.823 0.121 0.000 0.926 31 V HN 0.430 nan 8.190 nan 0.000 0.507 32 D N -0.149 120.285 120.400 0.056 0.000 2.513 32 D HA 0.239 4.880 4.640 0.001 0.000 0.222 32 D C 0.184 176.489 176.300 0.009 0.000 1.210 32 D CA -0.237 53.783 54.000 0.033 0.000 0.825 32 D CB -0.005 40.822 40.800 0.046 0.000 1.037 32 D HN 0.699 nan 8.370 nan 0.000 0.506 33 K N 0.015 120.417 120.400 0.002 0.000 2.508 33 K HA 0.516 4.837 4.320 0.001 0.000 0.260 33 K C -3.209 173.346 176.600 -0.076 0.000 0.949 33 K CA -2.133 54.102 56.287 -0.086 0.000 0.834 33 K CB 2.255 34.648 32.500 -0.179 0.000 1.365 33 K HN -0.250 nan 8.250 nan 0.000 0.437 34 P HA -0.015 nan 4.420 nan 0.000 0.272 34 P C 0.659 177.964 177.300 0.009 0.000 1.223 34 P CA -0.559 62.425 63.100 -0.193 0.000 0.784 34 P CB 0.607 32.027 31.700 -0.467 0.000 0.923 35 L N 2.557 123.813 121.223 0.055 0.000 2.081 35 L HA -0.195 4.145 4.340 0.001 0.000 0.212 35 L C 2.399 179.374 176.870 0.175 0.000 1.080 35 L CA 1.635 56.558 54.840 0.139 0.000 0.754 35 L CB -1.838 40.245 42.059 0.040 0.000 0.893 35 L HN 0.394 nan 8.230 nan 0.000 0.433 36 I N -0.678 119.940 120.570 0.080 0.000 2.454 36 I HA -0.287 3.884 4.170 0.001 0.000 0.254 36 I C 2.548 178.775 176.117 0.183 0.000 1.156 36 I CA 1.278 62.650 61.300 0.121 0.000 1.433 36 I CB -0.346 37.730 38.000 0.126 0.000 1.082 36 I HN 0.406 nan 8.210 nan 0.000 0.432 37 Q N -0.687 119.180 119.800 0.111 0.000 2.016 37 Q HA -0.250 4.091 4.340 0.001 0.000 0.200 37 Q C 2.274 178.307 176.000 0.054 0.000 0.978 37 Q CA 2.034 57.907 55.803 0.117 0.000 0.833 37 Q CB -0.321 28.375 28.738 -0.071 0.000 0.895 37 Q HN 0.583 nan 8.270 nan 0.000 0.427 38 Y N 0.072 120.423 120.300 0.085 0.000 2.193 38 Y HA -0.292 4.259 4.550 0.002 0.000 0.285 38 Y C 2.304 178.276 175.900 0.121 0.000 1.166 38 Y CA 1.150 59.300 58.100 0.084 0.000 1.181 38 Y CB -0.632 37.843 38.460 0.024 0.000 0.976 38 Y HN 0.270 nan 8.280 nan 0.000 0.520 39 A N -0.191 122.803 122.820 0.291 0.000 1.845 39 A HA -0.160 4.161 4.320 0.001 0.000 0.215 39 A C 2.414 180.187 177.584 0.314 0.000 1.195 39 A CA 2.123 54.351 52.037 0.319 0.000 0.616 39 A CB -1.269 17.957 19.000 0.376 0.000 0.832 39 A HN 0.211 nan 8.150 nan 0.000 0.443 40 V N 0.354 120.345 119.914 0.128 0.000 2.392 40 V HA -0.255 3.866 4.120 0.001 0.000 0.249 40 V C 2.612 178.773 176.094 0.112 0.000 1.059 40 V CA 2.489 64.812 62.300 0.038 0.000 1.051 40 V CB -0.837 30.883 31.823 -0.172 0.000 0.658 40 V HN 0.753 nan 8.190 nan 0.000 0.455 41 E N 0.781 121.056 120.200 0.125 0.000 2.110 41 E HA -0.269 4.082 4.350 0.001 0.000 0.193 41 E C 2.177 178.848 176.600 0.118 0.000 0.988 41 E CA 1.952 58.417 56.400 0.108 0.000 0.804 41 E CB -0.275 29.480 29.700 0.092 0.000 0.745 41 E HN 0.715 nan 8.360 nan 0.000 0.458 42 E N -0.671 119.621 120.200 0.153 0.000 2.072 42 E HA -0.143 4.207 4.350 0.001 0.000 0.191 42 E C 1.914 178.577 176.600 0.104 0.000 0.985 42 E CA 1.026 57.505 56.400 0.132 0.000 0.801 42 E CB -0.256 29.528 29.700 0.141 0.000 0.750 42 E HN 0.324 nan 8.360 nan 0.000 0.452 43 A N 1.291 124.195 122.820 0.140 0.000 1.898 43 A HA -0.160 4.160 4.320 0.001 0.000 0.216 43 A C 2.240 179.856 177.584 0.053 0.000 1.181 43 A CA 1.504 53.600 52.037 0.099 0.000 0.620 43 A CB -0.611 18.510 19.000 0.201 0.000 0.819 43 A HN 0.485 nan 8.150 nan 0.000 0.442 44 M N -0.352 119.281 119.600 0.054 0.000 2.108 44 M HA -0.183 4.297 4.480 0.001 0.000 0.261 44 M C 1.639 177.955 176.300 0.026 0.000 1.066 44 M CA 2.014 57.326 55.300 0.020 0.000 1.107 44 M CB -0.257 32.356 32.600 0.021 0.000 1.356 44 M HN 0.496 nan 8.290 nan 0.000 0.406 45 E N -0.299 119.928 120.200 0.044 0.000 2.472 45 E HA -0.062 4.289 4.350 0.001 0.000 0.200 45 E C 0.914 177.535 176.600 0.034 0.000 1.046 45 E CA 0.602 57.029 56.400 0.044 0.000 0.871 45 E CB 0.017 29.754 29.700 0.061 0.000 0.806 45 E HN 0.597 nan 8.360 nan 0.000 0.533 46 A N -0.319 122.516 122.820 0.025 0.000 2.535 46 A HA 0.436 4.757 4.320 0.001 0.000 0.273 46 A C 1.363 178.947 177.584 0.000 0.000 1.267 46 A CA 0.410 52.454 52.037 0.012 0.000 0.940 46 A CB 0.084 19.086 19.000 0.003 0.000 1.101 46 A HN 0.243 nan 8.150 nan 0.000 0.521 47 G N -1.311 107.490 108.800 0.002 0.000 2.179 47 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 47 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 47 G C 0.421 175.309 174.900 -0.020 0.000 0.977 47 G CA 0.118 45.214 45.100 -0.006 0.000 0.641 47 G HN 0.676 nan 8.290 nan 0.000 0.533 48 C N 0.865 120.150 119.300 -0.025 0.000 2.642 48 C HA 0.439 4.899 4.460 0.001 0.000 0.420 48 C C 1.714 176.668 174.990 -0.060 0.000 1.349 48 C CA 0.682 59.675 59.018 -0.041 0.000 1.821 48 C CB 0.550 28.268 27.740 -0.037 0.000 2.637 48 C HN 0.628 nan 8.230 nan 0.000 0.605 49 E N 0.647 120.802 120.200 -0.075 0.000 2.364 49 E HA 0.093 4.444 4.350 0.001 0.000 0.203 49 E C -0.218 176.286 176.600 -0.161 0.000 0.888 49 E CA 0.291 56.631 56.400 -0.100 0.000 0.989 49 E CB 0.401 30.060 29.700 -0.068 0.000 0.985 49 E HN 0.523 nan 8.360 nan 0.000 0.499 50 V N 2.583 122.410 119.914 -0.146 0.000 2.532 50 V HA 0.263 4.383 4.120 0.001 0.000 0.295 50 V C -0.185 175.782 176.094 -0.211 0.000 1.041 50 V CA -0.455 61.729 62.300 -0.193 0.000 0.926 50 V CB 1.628 33.374 31.823 -0.128 0.000 0.992 50 V HN 0.199 nan 8.190 nan 0.000 0.457 51 M N 4.130 123.513 119.600 -0.363 0.000 2.065 51 M HA 0.479 4.960 4.480 0.001 0.000 0.332 51 M C -0.063 176.123 176.300 -0.190 0.000 0.988 51 M CA -0.643 54.502 55.300 -0.259 0.000 0.944 51 M CB 0.919 33.022 32.600 -0.829 0.000 1.357 51 M HN 0.687 nan 8.290 nan 0.000 0.388 52 A N 5.175 127.980 122.820 -0.025 0.000 2.310 52 A HA 0.717 5.038 4.320 0.001 0.000 0.300 52 A C -0.099 177.513 177.584 0.046 0.000 1.269 52 A CA -0.353 51.642 52.037 -0.071 0.000 0.909 52 A CB -0.095 18.850 19.000 -0.092 0.000 1.144 52 A HN 0.811 nan 8.150 nan 0.000 0.540 53 I N 3.281 123.807 120.570 -0.073 0.000 2.354 53 I HA 0.268 4.439 4.170 0.001 0.000 0.292 53 I C -0.402 175.754 176.117 0.065 0.000 0.989 53 I CA -0.745 60.580 61.300 0.042 0.000 1.188 53 I CB 1.954 39.934 38.000 -0.034 0.000 1.342 53 I HN 0.288 nan 8.210 nan 0.000 0.457 54 V N 5.259 125.225 119.914 0.087 0.000 2.432 54 V HA 0.406 4.527 4.120 0.001 0.000 0.275 54 V C 0.501 176.637 176.094 0.070 0.000 1.043 54 V CA -0.284 62.047 62.300 0.051 0.000 0.925 54 V CB 1.097 32.925 31.823 0.009 0.000 0.985 54 V HN 0.895 nan 8.190 nan 0.000 0.466 55 T N 1.995 116.589 114.554 0.067 0.000 2.930 55 T HA 0.828 5.179 4.350 0.001 0.000 0.290 55 T C 0.324 175.017 174.700 -0.012 0.000 1.052 55 T CA -0.016 62.113 62.100 0.048 0.000 1.017 55 T CB 2.098 71.024 68.868 0.098 0.000 1.137 55 T HN 0.726 nan 8.240 nan 0.000 0.511 56 G N 0.282 109.050 108.800 -0.053 0.000 3.075 56 G HA2 0.421 4.382 3.960 0.001 0.000 0.156 56 G HA3 0.421 4.382 3.960 0.001 0.000 0.156 56 G C 0.644 175.497 174.900 -0.078 0.000 1.403 56 G CA -0.526 44.512 45.100 -0.103 0.000 1.033 56 G HN 0.652 nan 8.290 nan 0.000 0.589 57 R N -0.176 120.263 120.500 -0.101 0.000 2.057 57 R HA 0.105 4.445 4.340 0.001 0.000 0.224 57 R C 1.031 177.299 176.300 -0.053 0.000 1.136 57 R CA 0.486 56.551 56.100 -0.058 0.000 0.968 57 R CB -0.587 29.689 30.300 -0.039 0.000 0.863 57 R HN 0.474 nan 8.270 nan 0.000 0.433 58 N N 1.372 120.032 118.700 -0.066 0.000 2.448 58 N HA 0.017 4.757 4.740 0.001 0.000 0.250 58 N C -0.363 175.116 175.510 -0.051 0.000 1.136 58 N CA 0.071 53.089 53.050 -0.053 0.000 0.953 58 N CB 0.490 38.946 38.487 -0.052 0.000 1.251 58 N HN 0.105 nan 8.380 nan 0.000 0.502 59 K N 0.812 121.185 120.400 -0.046 0.000 2.608 59 K HA 0.054 4.374 4.320 0.001 0.000 0.209 59 K C 1.288 177.850 176.600 -0.062 0.000 1.369 59 K CA -0.269 55.996 56.287 -0.036 0.000 1.029 59 K CB -0.058 32.432 32.500 -0.018 0.000 1.139 59 K HN 0.212 nan 8.250 nan 0.000 0.623 60 R N 1.334 121.793 120.500 -0.067 0.000 2.083 60 R HA -0.101 4.240 4.340 0.001 0.000 0.237 60 R C 1.407 177.661 176.300 -0.076 0.000 1.137 60 R CA 2.145 58.197 56.100 -0.081 0.000 0.951 60 R CB -1.212 29.051 30.300 -0.062 0.000 0.851 60 R HN 0.250 nan 8.270 nan 0.000 0.434 61 S N 1.330 116.994 115.700 -0.060 0.000 2.419 61 S HA -0.088 4.383 4.470 0.001 0.000 0.233 61 S C 2.055 176.620 174.600 -0.059 0.000 1.016 61 S CA 0.896 59.061 58.200 -0.058 0.000 0.974 61 S CB -0.406 62.757 63.200 -0.062 0.000 0.786 61 S HN 0.289 nan 8.310 nan 0.000 0.492 62 L N 1.026 122.226 121.223 -0.039 0.000 2.131 62 L HA 0.022 4.363 4.340 0.001 0.000 0.206 62 L C 2.661 179.583 176.870 0.086 0.000 1.087 62 L CA 1.253 56.108 54.840 0.024 0.000 0.767 62 L CB -0.210 41.905 42.059 0.092 0.000 0.917 62 L HN 0.332 nan 8.230 nan 0.000 0.441 63 E N -0.365 119.811 120.200 -0.040 0.000 2.107 63 E HA -0.207 4.144 4.350 0.001 0.000 0.191 63 E C 1.537 178.072 176.600 -0.109 0.000 0.982 63 E CA 1.288 57.579 56.400 -0.182 0.000 0.809 63 E CB 0.038 29.463 29.700 -0.458 0.000 0.756 63 E HN 0.480 nan 8.360 nan 0.000 0.459 64 D N -0.019 120.318 120.400 -0.106 0.000 2.178 64 D HA -0.162 4.479 4.640 0.001 0.000 0.202 64 D C 1.528 177.739 176.300 -0.149 0.000 0.974 64 D CA 0.709 54.646 54.000 -0.104 0.000 0.841 64 D CB -0.169 40.585 40.800 -0.076 0.000 0.953 64 D HN 0.139 nan 8.370 nan 0.000 0.478 65 Y N -0.031 120.071 120.300 -0.329 0.000 2.181 65 Y HA -0.158 4.393 4.550 0.002 0.000 0.288 65 Y C 1.234 176.764 175.900 -0.617 0.000 1.146 65 Y CA 1.361 59.150 58.100 -0.519 0.000 1.164 65 Y CB -0.326 37.680 38.460 -0.757 0.000 0.982 65 Y HN -0.031 nan 8.280 nan 0.000 0.515 66 F N -0.264 119.503 119.950 -0.304 0.000 2.692 66 F HA 0.123 4.651 4.527 0.001 0.000 0.303 66 F C 0.433 175.968 175.800 -0.441 0.000 1.114 66 F CA -0.256 57.404 58.000 -0.567 0.000 1.361 66 F CB -0.010 38.282 39.000 -1.180 0.000 1.063 66 F HN -0.143 nan 8.300 nan 0.000 0.550 67 D N 0.358 120.640 120.400 -0.197 0.000 2.175 67 D HA 0.056 4.697 4.640 0.001 0.000 0.248 67 D C 0.049 176.261 176.300 -0.146 0.000 1.047 67 D CA 0.017 53.946 54.000 -0.119 0.000 0.883 67 D CB 1.585 42.330 40.800 -0.091 0.000 1.180 67 D HN -0.175 nan 8.370 nan 0.000 0.438 68 T N 1.112 115.606 114.554 -0.099 0.000 2.752 68 T HA 0.163 4.514 4.350 0.001 0.000 0.295 68 T C -0.115 174.504 174.700 -0.135 0.000 0.923 68 T CA -0.245 61.759 62.100 -0.159 0.000 1.112 68 T CB 0.093 68.847 68.868 -0.190 0.000 0.884 68 T HN 0.146 nan 8.240 nan 0.000 0.525 69 S N 4.561 120.163 115.700 -0.164 0.000 2.410 69 S HA 0.309 4.780 4.470 0.001 0.000 0.304 69 S C 0.436 174.981 174.600 -0.092 0.000 1.095 69 S CA -0.706 57.450 58.200 -0.074 0.000 1.089 69 S CB 0.032 63.186 63.200 -0.076 0.000 0.968 69 S HN 0.779 nan 8.310 nan 0.000 0.480 70 Y N 2.789 123.071 120.300 -0.029 0.000 2.583 70 Y HA 0.075 4.626 4.550 0.002 0.000 0.293 70 Y C 2.028 177.933 175.900 0.008 0.000 1.157 70 Y CA 0.619 58.709 58.100 -0.017 0.000 1.315 70 Y CB 0.046 38.494 38.460 -0.020 0.000 1.021 70 Y HN 0.743 nan 8.280 nan 0.000 0.536 71 E N 0.824 121.101 120.200 0.129 0.000 2.022 71 E HA -0.143 4.208 4.350 0.001 0.000 0.190 71 E C 2.053 178.696 176.600 0.072 0.000 0.973 71 E CA 0.897 57.355 56.400 0.097 0.000 0.816 71 E CB -0.338 29.397 29.700 0.058 0.000 0.781 71 E HN 0.425 nan 8.360 nan 0.000 0.456 72 I N 0.705 121.289 120.570 0.025 0.000 2.916 72 I HA -0.174 3.997 4.170 0.001 0.000 0.267 72 I C 1.493 177.616 176.117 0.010 0.000 1.263 72 I CA 1.070 62.374 61.300 0.006 0.000 1.471 72 I CB -0.033 37.954 38.000 -0.021 0.000 1.089 72 I HN 0.275 nan 8.210 nan 0.000 0.468 73 E N -0.175 120.030 120.200 0.009 0.000 2.072 73 E HA -0.271 4.080 4.350 0.001 0.000 0.191 73 E C 1.798 178.446 176.600 0.080 0.000 0.985 73 E CA 1.261 57.657 56.400 -0.005 0.000 0.801 73 E CB -0.187 29.466 29.700 -0.078 0.000 0.750 73 E HN 0.700 nan 8.360 nan 0.000 0.452 74 H N 0.480 119.550 119.070 -0.002 0.000 2.261 74 H HA -0.118 4.439 4.556 0.001 0.000 0.301 74 H C 2.350 177.678 175.328 -0.000 0.000 1.067 74 H CA 0.947 57.001 56.048 0.009 0.000 1.297 74 H CB 0.350 30.126 29.762 0.023 0.000 1.377 74 H HN 0.014 nan 8.280 nan 0.000 0.492 75 Q N 0.439 120.275 119.800 0.060 0.000 2.045 75 Q HA -0.244 4.097 4.340 0.001 0.000 0.215 75 Q C 2.454 178.454 176.000 0.001 0.000 1.026 75 Q CA 1.713 57.497 55.803 -0.031 0.000 0.885 75 Q CB -0.534 28.193 28.738 -0.019 0.000 0.984 75 Q HN 0.524 nan 8.270 nan 0.000 0.414 76 I N 0.933 121.515 120.570 0.020 0.000 2.087 76 I HA -0.261 3.910 4.170 0.001 0.000 0.240 76 I C 1.544 177.678 176.117 0.029 0.000 1.054 76 I CA 1.017 62.326 61.300 0.016 0.000 1.311 76 I CB -1.292 36.712 38.000 0.006 0.000 1.024 76 I HN 0.475 nan 8.210 nan 0.000 0.402 77 Q N 0.644 120.479 119.800 0.057 0.000 2.478 77 Q HA 0.015 4.356 4.340 0.001 0.000 0.323 77 Q C 1.085 177.120 176.000 0.059 0.000 1.087 77 Q CA 1.065 56.907 55.803 0.066 0.000 1.056 77 Q CB 0.094 28.897 28.738 0.108 0.000 1.018 77 Q HN 0.651 nan 8.270 nan 0.000 0.387 78 G N 2.696 111.517 108.800 0.036 0.000 2.383 78 G HA2 -0.300 3.660 3.960 0.001 0.000 0.229 78 G HA3 -0.300 3.660 3.960 0.001 0.000 0.229 78 G C 0.456 175.365 174.900 0.016 0.000 1.089 78 G CA 0.156 45.272 45.100 0.027 0.000 0.640 78 G HN 0.730 nan 8.290 nan 0.000 0.510 79 T N 1.799 116.360 114.554 0.013 0.000 2.855 79 T HA 0.308 4.659 4.350 0.001 0.000 0.314 79 T C 1.807 176.511 174.700 0.007 0.000 1.077 79 T CA 0.677 62.780 62.100 0.006 0.000 1.095 79 T CB 0.108 68.976 68.868 0.001 0.000 0.987 79 T HN 0.538 nan 8.240 nan 0.000 0.546 80 N N 1.652 120.355 118.700 0.005 0.000 2.571 80 N HA -0.036 4.705 4.740 0.001 0.000 0.189 80 N C 0.649 176.163 175.510 0.007 0.000 1.154 80 N CA 0.254 53.308 53.050 0.007 0.000 0.907 80 N CB 0.254 38.745 38.487 0.007 0.000 0.977 80 N HN 0.317 nan 8.380 nan 0.000 0.449 81 K N 1.120 121.523 120.400 0.006 0.000 2.537 81 K HA 0.062 4.383 4.320 0.001 0.000 0.206 81 K C 0.255 176.858 176.600 0.004 0.000 1.041 81 K CA -0.132 56.158 56.287 0.006 0.000 1.090 81 K CB 0.495 32.997 32.500 0.005 0.000 0.833 81 K HN 0.328 nan 8.250 nan 0.000 0.493 82 E N -0.384 119.819 120.200 0.005 0.000 2.357 82 E HA -0.064 4.287 4.350 0.001 0.000 0.194 82 E C -0.179 176.421 176.600 -0.000 0.000 1.177 82 E CA 0.542 56.943 56.400 0.003 0.000 0.998 82 E CB -0.348 29.357 29.700 0.008 0.000 1.106 82 E HN 0.245 nan 8.360 nan 0.000 0.470 83 N N -0.586 118.114 118.700 0.001 0.000 2.081 83 N HA 0.164 4.905 4.740 0.001 0.000 0.230 83 N C 0.818 176.329 175.510 0.002 0.000 1.351 83 N CA 0.266 53.317 53.050 0.001 0.000 0.840 83 N CB 0.959 39.450 38.487 0.006 0.000 1.189 83 N HN 0.206 nan 8.380 nan 0.000 0.503 84 A N 0.243 123.063 122.820 -0.000 0.000 2.123 84 A HA 0.190 4.511 4.320 0.001 0.000 0.214 84 A C 1.386 178.965 177.584 -0.008 0.000 1.152 84 A CA 0.519 52.558 52.037 0.003 0.000 0.728 84 A CB -0.104 18.899 19.000 0.006 0.000 0.814 84 A HN 0.198 nan 8.150 nan 0.000 0.464 85 L N -0.950 120.259 121.223 -0.023 0.000 2.700 85 L HA 0.142 4.483 4.340 0.001 0.000 0.234 85 L C 1.985 178.829 176.870 -0.043 0.000 1.156 85 L CA 0.087 54.899 54.840 -0.047 0.000 0.946 85 L CB -0.035 41.983 42.059 -0.068 0.000 1.216 85 L HN 0.392 nan 8.230 nan 0.000 0.493 86 K N 0.903 121.290 120.400 -0.022 0.000 2.025 86 K HA -0.182 4.139 4.320 0.001 0.000 0.207 86 K C 2.374 178.968 176.600 -0.009 0.000 1.049 86 K CA 1.821 58.099 56.287 -0.014 0.000 0.933 86 K CB 0.087 32.585 32.500 -0.002 0.000 0.714 86 K HN 0.351 nan 8.250 nan 0.000 0.438 87 S N 1.071 116.769 115.700 -0.003 0.000 2.353 87 S HA -0.214 4.257 4.470 0.001 0.000 0.222 87 S C 2.015 176.619 174.600 0.008 0.000 1.035 87 S CA 1.426 59.629 58.200 0.005 0.000 1.025 87 S CB -0.559 62.641 63.200 -0.000 0.000 0.902 87 S HN 0.381 nan 8.310 nan 0.000 0.440 88 I N 2.234 122.793 120.570 -0.019 0.000 2.439 88 I HA 0.052 4.222 4.170 0.001 0.000 0.251 88 I C 2.612 178.700 176.117 -0.048 0.000 1.139 88 I CA 0.821 62.093 61.300 -0.046 0.000 1.438 88 I CB -0.597 37.280 38.000 -0.204 0.000 1.085 88 I HN 0.327 nan 8.210 nan 0.000 0.427 89 R N 0.641 121.107 120.500 -0.056 0.000 2.070 89 R HA -0.244 4.097 4.340 0.001 0.000 0.233 89 R C 2.264 178.560 176.300 -0.007 0.000 1.137 89 R CA 2.142 58.212 56.100 -0.050 0.000 0.945 89 R CB -0.832 29.436 30.300 -0.053 0.000 0.845 89 R HN 0.587 nan 8.270 nan 0.000 0.430 90 N N 0.188 118.893 118.700 0.007 0.000 2.021 90 N HA -0.226 4.514 4.740 0.001 0.000 0.198 90 N C 2.060 177.600 175.510 0.050 0.000 1.041 90 N CA 2.009 55.073 53.050 0.024 0.000 0.862 90 N CB -0.165 38.337 38.487 0.026 0.000 1.048 90 N HN 0.249 nan 8.380 nan 0.000 0.427 91 I N 1.189 121.806 120.570 0.077 0.000 2.091 91 I HA -0.328 3.843 4.170 0.001 0.000 0.239 91 I C 2.343 178.571 176.117 0.186 0.000 1.061 91 I CA 1.317 62.698 61.300 0.136 0.000 1.317 91 I CB -0.410 37.719 38.000 0.215 0.000 1.031 91 I HN 0.282 nan 8.210 nan 0.000 0.401 92 I N 0.762 121.440 120.570 0.180 0.000 2.248 92 I HA -0.321 3.850 4.170 0.001 0.000 0.248 92 I C 2.608 178.808 176.117 0.138 0.000 1.107 92 I CA 1.900 63.314 61.300 0.189 0.000 1.373 92 I CB -0.465 37.562 38.000 0.045 0.000 1.055 92 I HN 0.454 nan 8.210 nan 0.000 0.418 93 E N 1.401 121.646 120.200 0.074 0.000 2.371 93 E HA -0.137 4.214 4.350 0.001 0.000 0.194 93 E C 1.346 177.973 176.600 0.044 0.000 1.012 93 E CA 0.670 57.098 56.400 0.047 0.000 0.860 93 E CB 0.083 29.795 29.700 0.019 0.000 0.811 93 E HN 0.442 nan 8.360 nan 0.000 0.502 94 K N 0.148 120.575 120.400 0.046 0.000 2.438 94 K HA 0.268 4.588 4.320 0.001 0.000 0.205 94 K C -0.822 175.768 176.600 -0.016 0.000 1.033 94 K CA -0.302 55.995 56.287 0.017 0.000 1.089 94 K CB 1.032 33.539 32.500 0.013 0.000 0.857 94 K HN 0.070 nan 8.250 nan 0.000 0.522 95 C N -0.096 119.198 119.300 -0.010 0.000 2.797 95 C HA 0.426 4.887 4.460 0.001 0.000 0.306 95 C C -0.082 174.807 174.990 -0.169 0.000 1.207 95 C CA -1.471 57.444 59.018 -0.171 0.000 1.507 95 C CB 1.319 28.843 27.740 -0.360 0.000 2.028 95 C HN 0.484 nan 8.230 nan 0.000 0.475 96 C N 2.253 121.363 119.300 -0.317 0.000 2.355 96 C HA 0.854 5.315 4.460 0.001 0.000 0.332 96 C C -1.125 173.607 174.990 -0.430 0.000 1.255 96 C CA -0.326 58.583 59.018 -0.182 0.000 1.792 96 C CB -0.779 26.893 27.740 -0.113 0.000 2.300 96 C HN 0.743 nan 8.230 nan 0.000 0.515 97 F N 4.329 124.221 119.950 -0.096 0.000 2.460 97 F HA 0.505 5.032 4.527 0.001 0.000 0.341 97 F C 0.561 176.228 175.800 -0.221 0.000 1.130 97 F CA -0.189 57.676 58.000 -0.225 0.000 0.962 97 F CB 1.788 40.675 39.000 -0.187 0.000 1.171 97 F HN 0.686 nan 8.300 nan 0.000 0.436 98 S N 2.310 117.873 115.700 -0.228 0.000 2.532 98 S HA 0.816 5.287 4.470 0.001 0.000 0.301 98 S C -1.529 172.860 174.600 -0.351 0.000 1.083 98 S CA -0.681 57.445 58.200 -0.123 0.000 1.025 98 S CB 1.467 64.630 63.200 -0.062 0.000 1.056 98 S HN 0.398 nan 8.310 nan 0.000 0.494 99 Y N 0.188 120.518 120.300 0.051 0.000 2.462 99 Y HA 0.722 5.273 4.550 0.001 0.000 0.346 99 Y C -0.273 175.632 175.900 0.009 0.000 0.976 99 Y CA -1.132 56.993 58.100 0.041 0.000 1.044 99 Y CB 1.953 40.442 38.460 0.048 0.000 1.230 99 Y HN 0.693 nan 8.280 nan 0.000 0.455 100 V N 3.750 123.739 119.914 0.125 0.000 2.588 100 V HA 0.644 4.765 4.120 0.001 0.000 0.304 100 V C -1.091 175.028 176.094 0.041 0.000 1.042 100 V CA -0.913 61.417 62.300 0.049 0.000 0.877 100 V CB 1.682 33.495 31.823 -0.017 0.000 0.996 100 V HN 0.744 nan 8.190 nan 0.000 0.425 101 R N 4.195 124.708 120.500 0.022 0.000 2.216 101 R HA 0.360 4.701 4.340 0.001 0.000 0.332 101 R C -0.175 176.111 176.300 -0.022 0.000 1.056 101 R CA 0.077 56.181 56.100 0.006 0.000 0.901 101 R CB 0.807 31.111 30.300 0.006 0.000 1.039 101 R HN 0.836 nan 8.270 nan 0.000 0.456 102 Q N 3.487 123.265 119.800 -0.037 0.000 2.296 102 Q HA 0.086 4.426 4.340 0.001 0.000 0.257 102 Q C 0.101 176.089 176.000 -0.020 0.000 0.942 102 Q CA -0.585 55.177 55.803 -0.067 0.000 0.939 102 Q CB 0.985 29.663 28.738 -0.100 0.000 1.198 102 Q HN 0.446 nan 8.270 nan 0.000 0.429 103 K N 2.251 122.658 120.400 0.012 0.000 1.991 103 K HA -0.166 4.155 4.320 0.001 0.000 0.212 103 K C -0.176 176.476 176.600 0.086 0.000 1.049 103 K CA 1.418 57.736 56.287 0.052 0.000 0.932 103 K CB -0.095 32.449 32.500 0.072 0.000 0.717 103 K HN 0.506 nan 8.250 nan 0.000 0.441 104 Q N -0.484 119.399 119.800 0.139 0.000 2.347 104 Q HA 0.399 4.740 4.340 0.001 0.000 0.271 104 Q C -0.916 175.218 176.000 0.223 0.000 1.064 104 Q CA -0.615 55.298 55.803 0.184 0.000 0.800 104 Q CB 1.661 30.499 28.738 0.167 0.000 1.304 104 Q HN -0.047 nan 8.270 nan 0.000 0.438 105 M N 2.580 122.338 119.600 0.263 0.000 2.429 105 M HA 0.122 4.603 4.480 0.001 0.000 0.334 105 M C -0.703 175.737 176.300 0.234 0.000 1.560 105 M CA 0.580 56.027 55.300 0.245 0.000 1.291 105 M CB -0.405 32.390 32.600 0.325 0.000 1.754 105 M HN 0.701 nan 8.290 nan 0.000 0.456 106 K N 2.935 123.484 120.400 0.248 0.000 2.896 106 K HA 0.430 4.751 4.320 0.001 0.000 0.210 106 K C 0.340 177.032 176.600 0.153 0.000 1.116 106 K CA -0.067 56.324 56.287 0.173 0.000 1.050 106 K CB 0.397 32.960 32.500 0.105 0.000 0.812 106 K HN 0.998 nan 8.250 nan 0.000 0.462 107 G N 0.704 109.589 108.800 0.141 0.000 2.710 107 G HA2 -0.248 3.712 3.960 0.001 0.000 0.668 107 G HA3 -0.248 3.712 3.960 0.001 0.000 0.668 107 G C 0.007 174.967 174.900 0.100 0.000 1.320 107 G CA -0.621 44.543 45.100 0.106 0.000 0.860 107 G HN 0.136 nan 8.290 nan 0.000 0.538 108 L N 1.328 122.591 121.223 0.068 0.000 2.156 108 L HA 0.271 4.612 4.340 0.001 0.000 0.208 108 L C 2.795 179.686 176.870 0.034 0.000 1.095 108 L CA 3.325 58.188 54.840 0.038 0.000 0.770 108 L CB -0.952 41.115 42.059 0.012 0.000 0.914 108 L HN 1.221 nan 8.230 nan 0.000 0.439 109 G N -1.571 107.261 108.800 0.054 0.000 2.480 109 G HA2 -0.351 3.609 3.960 0.001 0.000 0.216 109 G HA3 -0.351 3.609 3.960 0.001 0.000 0.216 109 G C 1.637 176.617 174.900 0.134 0.000 1.200 109 G CA 1.030 46.171 45.100 0.068 0.000 0.782 109 G HN 0.617 nan 8.290 nan 0.000 0.554 110 H N 0.914 120.003 119.070 0.031 0.000 2.289 110 H HA -0.145 4.412 4.556 0.001 0.000 0.296 110 H C 2.894 178.242 175.328 0.033 0.000 1.091 110 H CA 1.304 57.372 56.048 0.033 0.000 1.274 110 H CB -0.047 29.733 29.762 0.032 0.000 1.364 110 H HN 0.322 nan 8.280 nan 0.000 0.490 111 A N 1.316 124.135 122.820 -0.002 0.000 1.884 111 A HA -0.231 4.090 4.320 0.001 0.000 0.219 111 A C 2.577 180.138 177.584 -0.038 0.000 1.197 111 A CA 2.104 54.096 52.037 -0.075 0.000 0.637 111 A CB -1.019 17.974 19.000 -0.011 0.000 0.827 111 A HN 0.519 nan 8.150 nan 0.000 0.450 112 I N -0.731 119.859 120.570 0.032 0.000 2.226 112 I HA -0.253 3.918 4.170 0.001 0.000 0.245 112 I C 2.526 178.733 176.117 0.151 0.000 1.100 112 I CA 1.056 62.420 61.300 0.107 0.000 1.374 112 I CB -0.347 37.737 38.000 0.140 0.000 1.057 112 I HN 0.350 nan 8.210 nan 0.000 0.413 113 L N 0.278 121.579 121.223 0.129 0.000 1.989 113 L HA -0.267 4.073 4.340 0.001 0.000 0.211 113 L C 2.707 179.539 176.870 -0.063 0.000 1.071 113 L CA 1.997 56.898 54.840 0.101 0.000 0.749 113 L CB -0.679 41.470 42.059 0.150 0.000 0.890 113 L HN 0.288 nan 8.230 nan 0.000 0.431 114 T N -0.607 113.880 114.554 -0.112 0.000 2.685 114 T HA -0.208 4.143 4.350 0.001 0.000 0.268 114 T C 1.545 176.145 174.700 -0.167 0.000 1.034 114 T CA 1.430 63.429 62.100 -0.168 0.000 1.149 114 T CB -0.695 68.028 68.868 -0.241 0.000 0.860 114 T HN 0.604 nan 8.240 nan 0.000 0.449 115 G N 0.541 109.252 108.800 -0.148 0.000 2.653 115 G HA2 -0.159 3.802 3.960 0.001 0.000 0.212 115 G HA3 -0.159 3.802 3.960 0.001 0.000 0.212 115 G C 1.189 175.898 174.900 -0.318 0.000 1.138 115 G CA 0.568 45.561 45.100 -0.179 0.000 0.782 115 G HN 0.585 nan 8.290 nan 0.000 0.535 116 E N 0.367 120.278 120.200 -0.481 0.000 2.160 116 E HA -0.103 4.247 4.350 0.001 0.000 0.195 116 E C 2.621 178.920 176.600 -0.501 0.000 0.991 116 E CA 0.784 56.640 56.400 -0.906 0.000 0.810 116 E CB -0.139 28.919 29.700 -1.069 0.000 0.742 116 E HN 0.397 nan 8.360 nan 0.000 0.466 117 A N 0.169 122.802 122.820 -0.311 0.000 2.172 117 A HA -0.069 4.252 4.320 0.001 0.000 0.216 117 A C 1.871 179.358 177.584 -0.161 0.000 1.154 117 A CA 0.763 52.681 52.037 -0.199 0.000 0.701 117 A CB -0.101 18.817 19.000 -0.136 0.000 0.789 117 A HN 0.280 nan 8.150 nan 0.000 0.465 118 L N -2.084 119.029 121.223 -0.183 0.000 2.577 118 L HA 0.160 4.501 4.340 0.001 0.000 0.225 118 L C 1.845 178.622 176.870 -0.154 0.000 1.053 118 L CA 0.099 54.854 54.840 -0.142 0.000 0.866 118 L CB -0.046 41.937 42.059 -0.126 0.000 1.132 118 L HN 0.219 nan 8.230 nan 0.000 0.486 119 I N -0.261 120.179 120.570 -0.217 0.000 2.429 119 I HA 0.190 4.361 4.170 0.001 0.000 0.247 119 I C 1.402 177.467 176.117 -0.086 0.000 1.099 119 I CA 0.867 62.054 61.300 -0.187 0.000 1.422 119 I CB -0.561 37.218 38.000 -0.369 0.000 1.112 119 I HN 0.246 nan 8.210 nan 0.000 0.430 120 G N 0.752 109.477 108.800 -0.125 0.000 2.725 120 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 120 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 120 G C 0.040 175.008 174.900 0.114 0.000 1.357 120 G CA -0.141 44.929 45.100 -0.050 0.000 0.866 120 G HN 0.372 nan 8.290 nan 0.000 0.548 121 N N 2.095 120.862 118.700 0.111 0.000 2.739 121 N HA 0.312 5.053 4.740 0.001 0.000 0.266 121 N C 0.046 175.652 175.510 0.160 0.000 1.168 121 N CA 1.003 54.164 53.050 0.185 0.000 1.055 121 N CB -0.489 38.072 38.487 0.123 0.000 1.393 121 N HN 0.761 nan 8.380 nan 0.000 0.514 122 E N 1.248 121.576 120.200 0.213 0.000 2.401 122 E HA 0.404 4.755 4.350 0.001 0.000 0.280 122 E C -3.168 173.554 176.600 0.204 0.000 1.039 122 E CA -1.718 54.775 56.400 0.156 0.000 0.814 122 E CB 1.290 31.053 29.700 0.105 0.000 1.275 122 E HN 0.084 nan 8.360 nan 0.000 0.448 123 P HA 0.135 nan 4.420 nan 0.000 0.269 123 P C -0.899 176.412 177.300 0.017 0.000 1.209 123 P CA 0.107 63.175 63.100 -0.053 0.000 0.776 123 P CB 0.038 31.629 31.700 -0.183 0.000 0.876 124 F N -0.865 118.959 119.950 -0.210 0.000 2.668 124 F HA 0.786 5.314 4.527 0.001 0.000 0.309 124 F C -1.243 174.440 175.800 -0.196 0.000 1.117 124 F CA -1.557 56.334 58.000 -0.182 0.000 0.951 124 F CB 0.714 39.648 39.000 -0.109 0.000 1.323 124 F HN 0.427 nan 8.300 nan 0.000 0.451 125 A N 1.041 123.848 122.820 -0.021 0.000 2.256 125 A HA 0.902 5.223 4.320 0.001 0.000 0.318 125 A C -1.237 176.341 177.584 -0.010 0.000 1.103 125 A CA -0.845 51.128 52.037 -0.105 0.000 0.860 125 A CB 1.408 20.331 19.000 -0.128 0.000 1.182 125 A HN 0.991 nan 8.150 nan 0.000 0.501 126 V N 0.904 120.785 119.914 -0.055 0.000 2.777 126 V HA 0.428 4.549 4.120 0.001 0.000 0.306 126 V C -0.967 175.084 176.094 -0.072 0.000 1.112 126 V CA -0.072 62.197 62.300 -0.052 0.000 0.917 126 V CB 1.621 33.487 31.823 0.072 0.000 1.018 126 V HN 0.728 nan 8.190 nan 0.000 0.426 127 I N 5.068 125.504 120.570 -0.223 0.000 2.499 127 I HA 0.428 4.599 4.170 0.001 0.000 0.288 127 I C -0.838 175.319 176.117 0.067 0.000 1.048 127 I CA -0.560 60.690 61.300 -0.084 0.000 1.062 127 I CB 2.132 40.066 38.000 -0.110 0.000 1.238 127 I HN 0.316 nan 8.210 nan 0.000 0.426 128 L N 5.839 127.132 121.223 0.117 0.000 2.259 128 L HA 0.360 4.701 4.340 0.001 0.000 0.288 128 L C 1.424 178.381 176.870 0.145 0.000 1.051 128 L CA -0.181 54.745 54.840 0.142 0.000 0.824 128 L CB 1.432 43.572 42.059 0.135 0.000 1.206 128 L HN 0.804 nan 8.230 nan 0.000 0.429 129 A N 2.190 125.119 122.820 0.182 0.000 2.032 129 A HA -0.219 4.102 4.320 0.001 0.000 0.221 129 A C 1.717 179.358 177.584 0.095 0.000 1.165 129 A CA 1.567 53.699 52.037 0.158 0.000 0.645 129 A CB -0.257 18.834 19.000 0.151 0.000 0.807 129 A HN 0.748 nan 8.150 nan 0.000 0.453 130 D N 0.348 120.791 120.400 0.071 0.000 2.265 130 D HA -0.083 4.558 4.640 0.001 0.000 0.208 130 D C -0.239 176.113 176.300 0.086 0.000 0.977 130 D CA 0.874 54.903 54.000 0.048 0.000 0.871 130 D CB -0.140 40.684 40.800 0.040 0.000 0.925 130 D HN 0.319 nan 8.370 nan 0.000 0.485 131 D N 0.771 121.228 120.400 0.095 0.000 2.479 131 D HA 0.097 4.738 4.640 0.001 0.000 0.218 131 D C -0.288 176.061 176.300 0.082 0.000 1.131 131 D CA -0.484 53.575 54.000 0.097 0.000 0.916 131 D CB 0.612 41.456 40.800 0.073 0.000 1.022 131 D HN 0.001 nan 8.370 nan 0.000 0.515 132 L N 3.268 124.556 121.223 0.109 0.000 2.369 132 L HA 0.204 4.545 4.340 0.001 0.000 0.279 132 L C -0.853 176.119 176.870 0.170 0.000 1.108 132 L CA -0.338 54.558 54.840 0.094 0.000 0.852 132 L CB 0.191 42.247 42.059 -0.004 0.000 1.169 132 L HN 0.289 nan 8.230 nan 0.000 0.452 133 C N 6.533 125.897 119.300 0.106 0.000 2.379 133 C HA 0.640 5.100 4.460 0.001 0.000 0.323 133 C C -0.173 174.908 174.990 0.152 0.000 1.262 133 C CA -1.068 57.990 59.018 0.066 0.000 1.581 133 C CB 0.792 28.456 27.740 -0.127 0.000 2.221 133 C HN 0.731 nan 8.230 nan 0.000 0.497 134 I N 3.257 123.933 120.570 0.176 0.000 2.647 134 I HA 0.575 4.746 4.170 0.001 0.000 0.295 134 I C -0.481 175.676 176.117 0.067 0.000 1.078 134 I CA 0.060 61.469 61.300 0.182 0.000 1.048 134 I CB 2.454 40.607 38.000 0.254 0.000 1.239 134 I HN 0.810 nan 8.210 nan 0.000 0.421 135 S N 5.710 121.430 115.700 0.033 0.000 2.498 135 S HA 0.454 4.925 4.470 0.001 0.000 0.317 135 S C -0.188 174.377 174.600 -0.059 0.000 1.090 135 S CA -0.728 57.419 58.200 -0.089 0.000 1.089 135 S CB 0.747 63.936 63.200 -0.019 0.000 0.997 135 S HN 0.651 nan 8.310 nan 0.000 0.470 136 H N 1.577 120.742 119.070 0.158 0.000 3.596 136 H HA 0.083 4.639 4.556 0.001 0.000 0.231 136 H C -0.345 175.031 175.328 0.079 0.000 1.234 136 H CA 0.604 56.718 56.048 0.110 0.000 1.498 136 H CB -1.559 28.268 29.762 0.108 0.000 1.668 136 H HN 0.994 nan 8.280 nan 0.000 0.555 137 D N 0.580 121.037 120.400 0.095 0.000 2.740 137 D HA -0.237 4.404 4.640 0.001 0.000 0.231 137 D C -0.988 175.259 176.300 -0.089 0.000 1.194 137 D CA 1.073 55.081 54.000 0.013 0.000 0.673 137 D CB -1.941 38.852 40.800 -0.012 0.000 0.995 137 D HN 0.824 nan 8.370 nan 0.000 0.411 138 H N -1.069 118.021 119.070 0.032 0.000 2.980 138 H HA 0.534 5.091 4.556 0.002 0.000 0.367 138 H C -2.227 173.120 175.328 0.033 0.000 1.206 138 H CA -2.107 53.961 56.048 0.033 0.000 1.126 138 H CB 1.735 31.491 29.762 -0.009 0.000 1.838 138 H HN 0.006 nan 8.280 nan 0.000 0.552 139 P HA -0.001 nan 4.420 nan 0.000 0.269 139 P C -0.422 176.947 177.300 0.115 0.000 1.209 139 P CA -0.315 62.865 63.100 0.132 0.000 0.776 139 P CB 0.774 32.545 31.700 0.118 0.000 0.876 140 S N 1.302 117.055 115.700 0.088 0.000 2.554 140 S HA -0.031 4.440 4.470 0.001 0.000 0.290 140 S C 1.609 176.242 174.600 0.056 0.000 1.309 140 S CA -0.535 57.709 58.200 0.072 0.000 1.047 140 S CB -0.328 62.916 63.200 0.073 0.000 0.828 140 S HN 0.280 nan 8.310 nan 0.000 0.509 141 V N 2.591 122.514 119.914 0.016 0.000 2.282 141 V HA -0.186 3.935 4.120 0.001 0.000 0.249 141 V C 2.422 178.524 176.094 0.013 0.000 1.057 141 V CA 1.996 64.289 62.300 -0.013 0.000 1.032 141 V CB -1.006 30.666 31.823 -0.252 0.000 0.645 141 V HN 0.887 nan 8.190 nan 0.000 0.447 142 L N 0.217 121.430 121.223 -0.016 0.000 2.265 142 L HA -0.159 4.182 4.340 0.001 0.000 0.215 142 L C 2.336 179.203 176.870 -0.004 0.000 1.117 142 L CA 2.124 56.953 54.840 -0.018 0.000 0.782 142 L CB -0.755 41.292 42.059 -0.021 0.000 0.914 142 L HN 0.461 nan 8.230 nan 0.000 0.441 143 K N -0.369 120.042 120.400 0.019 0.000 2.076 143 K HA -0.151 4.170 4.320 0.001 0.000 0.204 143 K C 1.930 178.537 176.600 0.012 0.000 1.051 143 K CA 0.834 57.132 56.287 0.020 0.000 0.949 143 K CB 0.011 32.535 32.500 0.039 0.000 0.726 143 K HN 0.357 nan 8.250 nan 0.000 0.443 144 Q N 0.003 119.826 119.800 0.038 0.000 2.248 144 Q HA -0.166 4.175 4.340 0.001 0.000 0.208 144 Q C 1.946 177.847 176.000 -0.165 0.000 0.984 144 Q CA 1.843 57.651 55.803 0.009 0.000 0.875 144 Q CB -0.073 28.782 28.738 0.195 0.000 0.910 144 Q HN 0.429 nan 8.270 nan 0.000 0.433 145 M N -0.612 118.931 119.600 -0.095 0.000 2.357 145 M HA -0.061 4.419 4.480 0.001 0.000 0.266 145 M C 2.313 178.579 176.300 -0.056 0.000 1.095 145 M CA 1.452 56.672 55.300 -0.133 0.000 1.156 145 M CB -0.116 32.461 32.600 -0.039 0.000 1.365 145 M HN 0.238 nan 8.290 nan 0.000 0.447 146 T N -1.891 112.646 114.554 -0.029 0.000 2.867 146 T HA -0.096 4.255 4.350 0.001 0.000 0.268 146 T C 1.924 176.661 174.700 0.063 0.000 1.057 146 T CA 1.572 63.676 62.100 0.008 0.000 1.136 146 T CB -0.494 68.362 68.868 -0.019 0.000 0.874 146 T HN 0.350 nan 8.240 nan 0.000 0.466 147 S N 1.317 117.023 115.700 0.011 0.000 2.338 147 S HA -0.022 4.448 4.470 0.001 0.000 0.218 147 S C 2.058 176.661 174.600 0.006 0.000 1.032 147 S CA 0.806 59.011 58.200 0.009 0.000 0.999 147 S CB -0.764 62.429 63.200 -0.013 0.000 0.905 147 S HN 0.424 nan 8.310 nan 0.000 0.439 148 L N 0.284 121.471 121.223 -0.060 0.000 2.129 148 L HA -0.139 4.202 4.340 0.001 0.000 0.212 148 L C 2.197 179.112 176.870 0.074 0.000 1.087 148 L CA 2.335 57.141 54.840 -0.058 0.000 0.757 148 L CB -1.081 40.791 42.059 -0.312 0.000 0.896 148 L HN 0.633 nan 8.230 nan 0.000 0.434 149 Y N 0.798 121.073 120.300 -0.042 0.000 2.200 149 Y HA -0.315 4.236 4.550 0.001 0.000 0.290 149 Y C 2.770 178.669 175.900 -0.001 0.000 1.137 149 Y CA 2.012 60.107 58.100 -0.009 0.000 1.163 149 Y CB -0.262 38.173 38.460 -0.043 0.000 0.988 149 Y HN 0.222 nan 8.280 nan 0.000 0.518 150 Q N 1.111 120.955 119.800 0.074 0.000 2.197 150 Q HA -0.290 4.051 4.340 0.001 0.000 0.211 150 Q C 2.241 178.138 176.000 -0.171 0.000 0.993 150 Q CA 2.606 58.395 55.803 -0.024 0.000 0.883 150 Q CB -0.309 28.442 28.738 0.022 0.000 0.916 150 Q HN 0.596 nan 8.270 nan 0.000 0.418 151 K N -1.668 118.639 120.400 -0.155 0.000 2.020 151 K HA -0.096 4.225 4.320 0.001 0.000 0.206 151 K C 1.669 178.051 176.600 -0.363 0.000 1.038 151 K CA 0.980 57.120 56.287 -0.245 0.000 0.947 151 K CB -0.298 32.058 32.500 -0.240 0.000 0.744 151 K HN 0.231 nan 8.250 nan 0.000 0.442 152 Y N 2.156 122.306 120.300 -0.251 0.000 2.616 152 Y HA -0.004 4.548 4.550 0.002 0.000 0.296 152 Y C 0.144 175.841 175.900 -0.339 0.000 1.154 152 Y CA 0.484 58.440 58.100 -0.241 0.000 1.325 152 Y CB 0.072 38.429 38.460 -0.172 0.000 1.007 152 Y HN 0.197 nan 8.280 nan 0.000 0.542 153 Q N -0.062 119.421 119.800 -0.529 0.000 2.402 153 Q HA -0.245 4.096 4.340 0.001 0.000 0.356 153 Q C -0.084 175.715 176.000 -0.335 0.000 1.344 153 Q CA 1.198 56.549 55.803 -0.753 0.000 1.062 153 Q CB -2.160 26.343 28.738 -0.391 0.000 1.268 153 Q HN 0.648 nan 8.270 nan 0.000 0.383 154 C N -4.573 114.634 119.300 -0.154 0.000 3.295 154 C HA 0.614 5.075 4.460 0.001 0.000 0.341 154 C C 0.424 175.535 174.990 0.203 0.000 1.418 154 C CA -0.915 58.161 59.018 0.097 0.000 1.240 154 C CB 1.526 29.291 27.740 0.042 0.000 1.562 154 C HN 0.341 nan 8.230 nan 0.000 0.457 155 S N 0.548 116.302 115.700 0.091 0.000 2.552 155 S HA 0.448 4.919 4.470 0.001 0.000 0.289 155 S C -0.278 174.349 174.600 0.044 0.000 1.304 155 S CA 0.150 58.369 58.200 0.032 0.000 1.063 155 S CB -0.324 62.862 63.200 -0.023 0.000 0.848 155 S HN 0.546 nan 8.310 nan 0.000 0.499 156 I N 3.071 123.661 120.570 0.034 0.000 2.439 156 I HA 0.321 4.492 4.170 0.001 0.000 0.285 156 I C -0.486 175.636 176.117 0.007 0.000 1.021 156 I CA -0.729 60.583 61.300 0.019 0.000 1.091 156 I CB 1.771 39.782 38.000 0.019 0.000 1.242 156 I HN 0.339 nan 8.210 nan 0.000 0.439 157 V N 6.665 126.577 119.914 -0.003 0.000 2.347 157 V HA 0.728 4.849 4.120 0.001 0.000 0.280 157 V C 0.491 176.528 176.094 -0.095 0.000 1.021 157 V CA -0.257 61.977 62.300 -0.110 0.000 0.847 157 V CB 1.225 33.020 31.823 -0.046 0.000 0.990 157 V HN 0.809 nan 8.190 nan 0.000 0.444 158 A N 7.945 130.686 122.820 -0.131 0.000 2.498 158 A HA 0.635 4.956 4.320 0.001 0.000 0.239 158 A C 0.057 177.649 177.584 0.013 0.000 1.068 158 A CA 0.213 52.267 52.037 0.029 0.000 0.766 158 A CB -0.096 18.924 19.000 0.034 0.000 1.003 158 A HN 1.570 nan 8.150 nan 0.000 0.497 159 I N -1.567 119.028 120.570 0.042 0.000 3.042 159 I HA 0.856 5.027 4.170 0.001 0.000 0.310 159 I C -0.567 175.432 176.117 -0.196 0.000 1.117 159 I CA -0.826 60.434 61.300 -0.067 0.000 1.003 159 I CB 2.280 40.179 38.000 -0.169 0.000 1.228 159 I HN 0.694 nan 8.210 nan 0.000 0.443 160 E N 2.114 122.181 120.200 -0.221 0.000 2.331 160 E HA 0.328 4.679 4.350 0.001 0.000 0.275 160 E C -1.430 175.000 176.600 -0.285 0.000 0.895 160 E CA -0.665 55.525 56.400 -0.350 0.000 0.753 160 E CB 2.299 31.880 29.700 -0.197 0.000 1.216 160 E HN 0.714 nan 8.360 nan 0.000 0.434 161 E N 2.098 122.131 120.200 -0.279 0.000 2.257 161 E HA 0.218 4.569 4.350 0.001 0.000 0.278 161 E C -0.157 176.331 176.600 -0.187 0.000 1.049 161 E CA -0.286 55.990 56.400 -0.207 0.000 0.876 161 E CB 1.141 30.738 29.700 -0.172 0.000 1.035 161 E HN 0.319 nan 8.360 nan 0.000 0.419 162 V N -0.338 119.471 119.914 -0.175 0.000 3.113 162 V HA 0.824 4.945 4.120 0.001 0.000 0.316 162 V C 0.066 176.098 176.094 -0.103 0.000 1.125 162 V CA -1.242 60.960 62.300 -0.162 0.000 1.026 162 V CB 1.587 33.261 31.823 -0.248 0.000 1.080 162 V HN 0.682 nan 8.190 nan 0.000 0.444 163 A N 1.596 124.372 122.820 -0.072 0.000 2.466 163 A HA 0.420 4.741 4.320 0.001 0.000 0.238 163 A C 1.022 178.590 177.584 -0.026 0.000 1.074 163 A CA -0.349 51.665 52.037 -0.038 0.000 0.774 163 A CB 0.044 19.034 19.000 -0.016 0.000 1.015 163 A HN 1.084 nan 8.150 nan 0.000 0.498 164 L N 1.063 122.276 121.223 -0.016 0.000 2.265 164 L HA -0.159 4.182 4.340 0.001 0.000 0.215 164 L C 2.432 179.312 176.870 0.016 0.000 1.117 164 L CA 2.500 57.337 54.840 -0.005 0.000 0.782 164 L CB -1.158 40.898 42.059 -0.005 0.000 0.914 164 L HN 1.024 nan 8.230 nan 0.000 0.441 165 E N -1.230 118.983 120.200 0.023 0.000 2.152 165 E HA -0.192 4.159 4.350 0.001 0.000 0.192 165 E C 1.476 178.118 176.600 0.071 0.000 0.983 165 E CA 0.660 57.084 56.400 0.040 0.000 0.818 165 E CB -0.227 29.495 29.700 0.036 0.000 0.758 165 E HN 0.347 nan 8.360 nan 0.000 0.467 166 E N 1.270 121.519 120.200 0.081 0.000 2.204 166 E HA -0.107 4.244 4.350 0.001 0.000 0.194 166 E C 2.392 179.143 176.600 0.251 0.000 0.989 166 E CA 0.769 57.273 56.400 0.173 0.000 0.824 166 E CB -0.299 29.464 29.700 0.104 0.000 0.756 166 E HN 0.201 nan 8.360 nan 0.000 0.477 167 V N 2.247 122.240 119.914 0.132 0.000 2.250 167 V HA -0.338 3.783 4.120 0.001 0.000 0.253 167 V C 2.436 178.629 176.094 0.166 0.000 1.065 167 V CA 2.301 64.681 62.300 0.134 0.000 1.039 167 V CB -1.176 30.680 31.823 0.056 0.000 0.647 167 V HN 0.382 nan 8.190 nan 0.000 0.446 168 S N 0.962 116.730 115.700 0.113 0.000 2.559 168 S HA -0.213 4.258 4.470 0.001 0.000 0.250 168 S C 1.174 175.810 174.600 0.059 0.000 0.977 168 S CA 1.628 59.873 58.200 0.075 0.000 0.958 168 S CB -0.610 62.621 63.200 0.052 0.000 0.751 168 S HN 0.932 nan 8.310 nan 0.000 0.534 169 K N -1.513 118.940 120.400 0.088 0.000 2.609 169 K HA 0.351 4.672 4.320 0.001 0.000 0.195 169 K C -1.031 175.397 176.600 -0.286 0.000 1.144 169 K CA -0.693 55.539 56.287 -0.092 0.000 1.084 169 K CB 0.206 32.602 32.500 -0.173 0.000 0.877 169 K HN 0.361 nan 8.250 nan 0.000 0.540 170 Y N 0.106 120.426 120.300 0.032 0.000 2.638 170 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 170 Y C 0.466 176.385 175.900 0.032 0.000 1.084 170 Y CA -1.200 56.922 58.100 0.036 0.000 1.068 170 Y CB 1.566 40.042 38.460 0.027 0.000 1.294 170 Y HN 0.065 nan 8.280 nan 0.000 0.480 171 G N 0.725 109.656 108.800 0.217 0.000 2.353 171 G HA2 0.517 4.478 3.960 0.001 0.000 0.284 171 G HA3 0.517 4.478 3.960 0.001 0.000 0.284 171 G C -1.310 173.656 174.900 0.109 0.000 1.172 171 G CA -0.340 44.840 45.100 0.134 0.000 0.854 171 G HN 0.365 nan 8.290 nan 0.000 0.485 172 V N 3.318 123.272 119.914 0.066 0.000 2.581 172 V HA 0.419 4.540 4.120 0.001 0.000 0.303 172 V C 0.038 176.129 176.094 -0.006 0.000 1.041 172 V CA -0.756 61.555 62.300 0.019 0.000 0.907 172 V CB 1.638 33.469 31.823 0.014 0.000 0.994 172 V HN 0.642 nan 8.190 nan 0.000 0.442 173 I N 3.425 123.965 120.570 -0.049 0.000 2.934 173 I HA 0.610 4.781 4.170 0.001 0.000 0.315 173 I C 0.345 176.423 176.117 -0.066 0.000 0.997 173 I CA -0.099 61.163 61.300 -0.063 0.000 1.184 173 I CB 0.907 38.832 38.000 -0.125 0.000 1.400 173 I HN 0.499 nan 8.210 nan 0.000 0.549 174 R N 2.338 122.812 120.500 -0.043 0.000 3.009 174 R HA 0.484 4.825 4.340 0.001 0.000 0.278 174 R C -1.351 174.962 176.300 0.021 0.000 1.515 174 R CA -0.238 55.852 56.100 -0.016 0.000 1.055 174 R CB 0.872 31.174 30.300 0.002 0.000 1.345 174 R HN 0.850 nan 8.270 nan 0.000 0.421 175 G N 1.493 110.326 108.800 0.056 0.000 2.694 175 G HA2 0.403 4.363 3.960 0.001 0.000 0.290 175 G HA3 0.403 4.363 3.960 0.001 0.000 0.290 175 G C -1.170 173.883 174.900 0.255 0.000 1.386 175 G CA -0.616 44.567 45.100 0.139 0.000 0.872 175 G HN 0.345 nan 8.290 nan 0.000 0.475 176 E N 0.125 120.448 120.200 0.205 0.000 2.257 176 E HA 0.119 4.469 4.350 0.001 0.000 0.278 176 E C -0.738 175.986 176.600 0.206 0.000 1.049 176 E CA -0.381 56.139 56.400 0.199 0.000 0.876 176 E CB 1.431 31.203 29.700 0.121 0.000 1.035 176 E HN 0.482 nan 8.360 nan 0.000 0.419 177 W N 4.540 125.834 121.300 -0.011 0.000 2.223 177 W HA -0.010 4.651 4.660 0.001 0.000 0.334 177 W C -0.241 176.139 176.519 -0.231 0.000 1.334 177 W CA 0.141 57.278 57.345 -0.347 0.000 1.246 177 W CB 0.389 29.681 29.460 -0.280 0.000 1.184 177 W HN 0.542 nan 8.180 nan 0.000 0.563 178 L N 3.381 124.069 121.223 -0.892 0.000 2.663 178 L HA 0.339 4.680 4.340 0.001 0.000 0.218 178 L C 0.675 176.775 176.870 -1.283 0.000 1.043 178 L CA 0.834 55.257 54.840 -0.695 0.000 0.876 178 L CB -0.344 41.486 42.059 -0.381 0.000 1.263 178 L HN 0.655 nan 8.230 nan 0.000 0.486 179 E N -1.235 117.894 120.200 -1.785 0.000 2.151 179 E HA 0.125 4.476 4.350 0.001 0.000 0.197 179 E C -1.067 174.974 176.600 -0.932 0.000 1.085 179 E CA -0.590 55.069 56.400 -1.235 0.000 0.873 179 E CB 0.785 30.206 29.700 -0.465 0.000 2.021 179 E HN -0.147 nan 8.360 nan 0.000 0.468 180 E N 0.300 120.332 120.200 -0.280 0.000 2.271 180 E HA 0.206 4.557 4.350 0.001 0.000 0.255 180 E C 0.156 176.723 176.600 -0.054 0.000 1.177 180 E CA 1.355 57.741 56.400 -0.024 0.000 0.946 180 E CB -0.371 29.359 29.700 0.050 0.000 1.009 180 E HN 0.740 nan 8.360 nan 0.000 0.451 181 G N 3.410 112.197 108.800 -0.021 0.000 2.379 181 G HA2 -0.236 3.725 3.960 0.001 0.000 0.297 181 G HA3 -0.236 3.725 3.960 0.001 0.000 0.297 181 G C -0.112 174.807 174.900 0.031 0.000 1.004 181 G CA 0.549 45.684 45.100 0.059 0.000 0.921 181 G HN 0.440 nan 8.290 nan 0.000 0.511 182 V N -0.266 119.428 119.914 -0.368 0.000 2.604 182 V HA 0.806 4.927 4.120 0.001 0.000 0.305 182 V C -0.452 175.286 176.094 -0.594 0.000 1.043 182 V CA -1.078 61.048 62.300 -0.290 0.000 0.888 182 V CB 1.712 33.289 31.823 -0.410 0.000 0.995 182 V HN 0.265 nan 8.190 nan 0.000 0.429 183 Y N 0.802 120.963 120.300 -0.233 0.000 2.553 183 Y HA 0.523 5.074 4.550 0.002 0.000 0.347 183 Y C -0.031 175.793 175.900 -0.126 0.000 1.019 183 Y CA -1.187 56.821 58.100 -0.152 0.000 1.032 183 Y CB 1.707 40.132 38.460 -0.057 0.000 1.284 183 Y HN 0.663 nan 8.280 nan 0.000 0.466 184 E N 2.334 122.580 120.200 0.077 0.000 2.197 184 E HA 0.459 4.810 4.350 0.001 0.000 0.281 184 E C -1.091 175.555 176.600 0.077 0.000 0.995 184 E CA -0.444 55.982 56.400 0.044 0.000 0.808 184 E CB 0.740 30.462 29.700 0.037 0.000 1.093 184 E HN 0.593 nan 8.360 nan 0.000 0.394 185 I N 5.633 126.233 120.570 0.051 0.000 2.452 185 I HA 0.020 4.191 4.170 0.001 0.000 0.287 185 I C 1.127 177.269 176.117 0.042 0.000 1.079 185 I CA -0.119 61.207 61.300 0.045 0.000 1.387 185 I CB 0.698 38.716 38.000 0.030 0.000 1.404 185 I HN 0.450 nan 8.210 nan 0.000 0.522 186 K N 3.414 123.841 120.400 0.044 0.000 2.361 186 K HA 0.214 4.535 4.320 0.001 0.000 0.194 186 K C -0.190 176.428 176.600 0.031 0.000 1.032 186 K CA 0.292 56.603 56.287 0.040 0.000 1.048 186 K CB 0.193 32.720 32.500 0.046 0.000 0.842 186 K HN 0.627 nan 8.250 nan 0.000 0.526 187 D N -0.893 119.524 120.400 0.028 0.000 2.912 187 D HA 0.257 4.897 4.640 0.001 0.000 0.263 187 D C -1.528 174.785 176.300 0.022 0.000 1.152 187 D CA -0.332 53.682 54.000 0.024 0.000 0.728 187 D CB 0.930 41.743 40.800 0.022 0.000 1.337 187 D HN -0.189 nan 8.370 nan 0.000 0.435 188 M N 1.526 121.141 119.600 0.025 0.000 2.433 188 M HA 0.498 4.979 4.480 0.001 0.000 0.290 188 M C -1.430 174.889 176.300 0.031 0.000 1.173 188 M CA -1.120 54.197 55.300 0.029 0.000 0.905 188 M CB 2.514 35.138 32.600 0.041 0.000 1.692 188 M HN 0.280 nan 8.290 nan 0.000 0.462 189 V N 2.566 122.500 119.914 0.033 0.000 2.686 189 V HA 0.526 4.647 4.120 0.001 0.000 0.306 189 V C -1.260 174.861 176.094 0.045 0.000 1.065 189 V CA -0.381 61.940 62.300 0.034 0.000 0.894 189 V CB 2.131 33.970 31.823 0.027 0.000 1.004 189 V HN 0.909 nan 8.190 nan 0.000 0.424 190 E N 5.054 125.280 120.200 0.044 0.000 2.259 190 E HA 0.374 4.725 4.350 0.001 0.000 0.281 190 E C 0.091 176.718 176.600 0.044 0.000 1.037 190 E CA 0.157 56.586 56.400 0.049 0.000 0.854 190 E CB 0.565 30.290 29.700 0.042 0.000 1.051 190 E HN 0.666 nan 8.360 nan 0.000 0.409 191 K N 3.846 124.278 120.400 0.053 0.000 4.075 191 K HA -0.169 4.152 4.320 0.001 0.000 0.278 191 K C -2.189 174.436 176.600 0.041 0.000 0.862 191 K CA 0.566 56.881 56.287 0.047 0.000 0.762 191 K CB -1.353 31.161 32.500 0.024 0.000 1.660 191 K HN 0.531 nan 8.250 nan 0.000 0.437 192 P HA 0.024 nan 4.420 nan 0.000 0.274 192 P C -0.439 176.880 177.300 0.031 0.000 1.246 192 P CA -0.352 62.768 63.100 0.034 0.000 0.795 192 P CB 0.634 32.353 31.700 0.031 0.000 1.006 193 N N 0.963 119.677 118.700 0.024 0.000 2.530 193 N HA -0.006 4.735 4.740 0.001 0.000 0.273 193 N C 1.294 176.816 175.510 0.020 0.000 1.173 193 N CA 0.005 53.068 53.050 0.021 0.000 0.967 193 N CB 0.579 39.075 38.487 0.016 0.000 1.109 193 N HN 0.541 nan 8.380 nan 0.000 0.453 194 Q N 1.351 121.163 119.800 0.021 0.000 2.217 194 Q HA -0.239 4.102 4.340 0.001 0.000 0.209 194 Q C 1.276 177.283 176.000 0.011 0.000 0.988 194 Q CA 1.704 57.518 55.803 0.018 0.000 0.878 194 Q CB 0.227 28.975 28.738 0.017 0.000 0.909 194 Q HN 0.695 nan 8.270 nan 0.000 0.424 195 E N -0.767 119.439 120.200 0.010 0.000 2.250 195 E HA -0.114 4.237 4.350 0.001 0.000 0.192 195 E C 0.709 177.313 176.600 0.007 0.000 0.986 195 E CA 0.950 57.354 56.400 0.007 0.000 0.849 195 E CB 0.104 29.808 29.700 0.007 0.000 0.797 195 E HN 0.507 nan 8.360 nan 0.000 0.482 196 D N 1.853 122.259 120.400 0.009 0.000 2.346 196 D HA 0.105 4.746 4.640 0.001 0.000 0.206 196 D C 0.672 176.977 176.300 0.009 0.000 1.001 196 D CA 0.248 54.254 54.000 0.009 0.000 0.871 196 D CB -0.045 40.762 40.800 0.011 0.000 0.943 196 D HN 0.178 nan 8.370 nan 0.000 0.518 197 A N 3.298 126.124 122.820 0.011 0.000 2.580 197 A HA 0.081 4.402 4.320 0.001 0.000 0.244 197 A C -0.774 176.811 177.584 0.002 0.000 1.045 197 A CA -0.549 51.494 52.037 0.009 0.000 0.761 197 A CB 0.276 19.282 19.000 0.010 0.000 0.962 197 A HN 0.050 nan 8.150 nan 0.000 0.512 198 P HA -0.006 nan 4.420 nan 0.000 0.233 198 P C 0.200 177.489 177.300 -0.017 0.000 1.167 198 P CA 1.365 64.462 63.100 -0.005 0.000 0.770 198 P CB -0.028 31.671 31.700 -0.002 0.000 0.837 199 S N -0.821 114.863 115.700 -0.027 0.000 2.656 199 S HA 0.152 4.623 4.470 0.001 0.000 0.265 199 S C -0.112 174.455 174.600 -0.056 0.000 1.110 199 S CA -0.739 57.433 58.200 -0.046 0.000 0.821 199 S CB -0.249 62.907 63.200 -0.073 0.000 1.099 199 S HN 0.071 nan 8.310 nan 0.000 0.471 200 N N 0.139 118.795 118.700 -0.074 0.000 2.276 200 N HA 0.148 4.889 4.740 0.001 0.000 0.212 200 N C -0.641 174.791 175.510 -0.130 0.000 1.127 200 N CA -0.221 52.777 53.050 -0.086 0.000 0.834 200 N CB -0.307 38.132 38.487 -0.080 0.000 1.014 200 N HN 0.430 nan 8.380 nan 0.000 0.491 201 L N 1.863 123.001 121.223 -0.142 0.000 2.328 201 L HA 0.436 4.777 4.340 0.001 0.000 0.280 201 L C 0.271 177.049 176.870 -0.153 0.000 1.111 201 L CA -0.884 53.843 54.840 -0.188 0.000 0.909 201 L CB 0.198 42.104 42.059 -0.256 0.000 1.277 201 L HN 0.161 nan 8.230 nan 0.000 0.433 202 A N 3.449 126.164 122.820 -0.175 0.000 2.316 202 A HA 0.624 4.944 4.320 0.001 0.000 0.284 202 A C -0.117 177.415 177.584 -0.087 0.000 1.115 202 A CA -0.460 51.490 52.037 -0.146 0.000 0.812 202 A CB 0.711 19.485 19.000 -0.377 0.000 1.064 202 A HN 0.292 nan 8.150 nan 0.000 0.489 203 V N 3.079 123.005 119.914 0.019 0.000 2.546 203 V HA 0.216 4.337 4.120 0.001 0.000 0.284 203 V C -0.051 176.085 176.094 0.070 0.000 1.050 203 V CA 0.028 62.339 62.300 0.018 0.000 0.981 203 V CB 0.950 32.804 31.823 0.052 0.000 0.990 203 V HN 0.723 nan 8.190 nan 0.000 0.474 204 I N 2.955 123.512 120.570 -0.023 0.000 2.822 204 I HA 0.484 4.655 4.170 0.001 0.000 0.312 204 I C 1.340 177.390 176.117 -0.112 0.000 1.011 204 I CA -0.381 60.922 61.300 0.004 0.000 1.105 204 I CB 1.534 39.551 38.000 0.029 0.000 1.291 204 I HN 0.620 nan 8.210 nan 0.000 0.474 205 G N 4.249 113.049 108.800 -0.001 0.000 3.180 205 G HA2 0.080 4.041 3.960 0.001 0.000 0.246 205 G HA3 0.080 4.041 3.960 0.001 0.000 0.246 205 G C 0.193 175.079 174.900 -0.024 0.000 0.939 205 G CA -0.038 45.099 45.100 0.062 0.000 1.920 205 G HN 0.240 nan 8.290 nan 0.000 0.612 206 R N 0.082 120.424 120.500 -0.263 0.000 2.502 206 R HA 0.398 4.739 4.340 0.001 0.000 0.298 206 R C -1.627 174.435 176.300 -0.397 0.000 1.018 206 R CA -0.668 55.298 56.100 -0.224 0.000 0.899 206 R CB 1.408 31.576 30.300 -0.221 0.000 1.181 206 R HN 0.319 nan 8.270 nan 0.000 0.444 207 Y N 1.724 121.973 120.300 -0.085 0.000 2.553 207 Y HA 0.601 5.151 4.550 0.001 0.000 0.347 207 Y C 0.223 176.006 175.900 -0.195 0.000 1.019 207 Y CA -0.963 57.066 58.100 -0.118 0.000 1.032 207 Y CB 2.767 41.151 38.460 -0.127 0.000 1.284 207 Y HN 0.313 nan 8.280 nan 0.000 0.466 208 I N 3.861 124.393 120.570 -0.065 0.000 2.503 208 I HA 0.347 4.518 4.170 0.001 0.000 0.282 208 I C -1.206 174.716 176.117 -0.324 0.000 1.059 208 I CA -0.253 60.895 61.300 -0.254 0.000 1.081 208 I CB 1.103 38.970 38.000 -0.222 0.000 1.210 208 I HN 0.376 nan 8.210 nan 0.000 0.450 209 L N 4.647 125.474 121.223 -0.660 0.000 2.313 209 L HA 0.665 5.006 4.340 0.001 0.000 0.268 209 L C 0.284 176.776 176.870 -0.630 0.000 1.010 209 L CA -0.757 53.687 54.840 -0.660 0.000 0.814 209 L CB 2.238 43.758 42.059 -0.898 0.000 1.304 209 L HN 0.497 nan 8.230 nan 0.000 0.441 210 T N -3.269 111.066 114.554 -0.363 0.000 2.895 210 T HA 0.345 4.696 4.350 0.001 0.000 0.283 210 T C -2.162 172.407 174.700 -0.218 0.000 1.014 210 T CA -2.030 59.954 62.100 -0.193 0.000 1.037 210 T CB 1.805 70.644 68.868 -0.047 0.000 1.006 210 T HN 0.270 nan 8.240 nan 0.000 0.468 211 P HA -0.246 nan 4.420 nan 0.000 0.219 211 P C 1.382 178.670 177.300 -0.020 0.000 1.153 211 P CA 1.529 64.615 63.100 -0.024 0.000 0.865 211 P CB -0.030 31.757 31.700 0.145 0.000 0.788 212 D N -0.670 119.728 120.400 -0.003 0.000 2.221 212 D HA -0.194 4.446 4.640 0.001 0.000 0.204 212 D C 1.851 178.155 176.300 0.007 0.000 0.982 212 D CA 0.839 54.856 54.000 0.028 0.000 0.857 212 D CB -1.031 39.780 40.800 0.018 0.000 0.934 212 D HN 0.162 nan 8.370 nan 0.000 0.475 213 I N 0.309 120.821 120.570 -0.098 0.000 2.248 213 I HA -0.234 3.937 4.170 0.001 0.000 0.248 213 I C 2.118 178.245 176.117 0.017 0.000 1.107 213 I CA 1.010 62.250 61.300 -0.099 0.000 1.373 213 I CB -0.443 37.423 38.000 -0.224 0.000 1.055 213 I HN -0.097 nan 8.210 nan 0.000 0.418 214 F N 0.360 120.367 119.950 0.094 0.000 2.069 214 F HA -0.302 4.226 4.527 0.001 0.000 0.298 214 F C 2.604 178.432 175.800 0.047 0.000 1.113 214 F CA 1.354 59.398 58.000 0.073 0.000 1.214 214 F CB -0.552 38.488 39.000 0.067 0.000 0.978 214 F HN 0.114 nan 8.300 nan 0.000 0.474 215 E N 1.331 121.679 120.200 0.247 0.000 2.058 215 E HA -0.211 4.140 4.350 0.001 0.000 0.194 215 E C 1.902 178.563 176.600 0.102 0.000 0.997 215 E CA 1.620 58.104 56.400 0.140 0.000 0.801 215 E CB -0.612 29.152 29.700 0.106 0.000 0.746 215 E HN 0.444 nan 8.360 nan 0.000 0.450 216 I N 0.096 120.717 120.570 0.086 0.000 2.118 216 I HA -0.296 3.875 4.170 0.001 0.000 0.241 216 I C 2.194 178.351 176.117 0.066 0.000 1.070 216 I CA 0.795 62.130 61.300 0.059 0.000 1.327 216 I CB -0.458 37.564 38.000 0.037 0.000 1.034 216 I HN 0.217 nan 8.210 nan 0.000 0.405 217 L N 0.944 122.221 121.223 0.090 0.000 2.021 217 L HA -0.255 4.086 4.340 0.001 0.000 0.215 217 L C 2.944 179.864 176.870 0.083 0.000 1.074 217 L CA 2.643 57.539 54.840 0.094 0.000 0.760 217 L CB -1.643 40.502 42.059 0.142 0.000 0.889 217 L HN 0.449 nan 8.230 nan 0.000 0.433 218 S N -1.375 114.379 115.700 0.090 0.000 2.399 218 S HA -0.178 4.292 4.470 0.001 0.000 0.231 218 S C 1.721 176.348 174.600 0.044 0.000 1.022 218 S CA 1.132 59.370 58.200 0.064 0.000 0.983 218 S CB -0.339 62.897 63.200 0.060 0.000 0.803 218 S HN 0.529 nan 8.310 nan 0.000 0.480 219 E N 1.168 121.395 120.200 0.045 0.000 2.112 219 E HA 0.024 4.375 4.350 0.001 0.000 0.190 219 E C 0.156 176.773 176.600 0.027 0.000 0.979 219 E CA 0.722 57.142 56.400 0.033 0.000 0.814 219 E CB -0.353 29.367 29.700 0.034 0.000 0.762 219 E HN 0.428 nan 8.360 nan 0.000 0.460 220 T N 2.729 117.302 114.554 0.032 0.000 2.867 220 T HA -0.110 4.241 4.350 0.001 0.000 0.290 220 T C 0.184 174.895 174.700 0.018 0.000 1.025 220 T CA 0.493 62.608 62.100 0.026 0.000 1.146 220 T CB 0.396 69.283 68.868 0.031 0.000 1.024 220 T HN 0.053 nan 8.240 nan 0.000 0.519 221 K N 4.566 124.974 120.400 0.014 0.000 2.339 221 K HA 0.155 4.476 4.320 0.001 0.000 0.286 221 K C -2.511 174.093 176.600 0.006 0.000 1.050 221 K CA -1.830 54.462 56.287 0.008 0.000 0.956 221 K CB 0.283 32.788 32.500 0.008 0.000 0.990 221 K HN 0.214 nan 8.250 nan 0.000 0.475 222 P HA -0.030 nan 4.420 nan 0.000 0.260 222 P C -0.099 177.202 177.300 0.000 0.000 1.207 222 P CA 0.094 63.191 63.100 -0.006 0.000 0.780 222 P CB 0.917 32.606 31.700 -0.018 0.000 0.789 223 G N 4.105 112.908 108.800 0.006 0.000 2.935 223 G HA2 0.050 4.011 3.960 0.001 0.000 0.157 223 G HA3 0.050 4.011 3.960 0.001 0.000 0.157 223 G C -0.414 174.490 174.900 0.007 0.000 1.712 223 G CA -0.587 44.518 45.100 0.009 0.000 1.071 223 G HN 0.554 nan 8.290 nan 0.000 0.539 224 K N 0.460 120.866 120.400 0.010 0.000 2.046 224 K HA 0.045 4.366 4.320 0.001 0.000 0.248 224 K C -0.032 176.572 176.600 0.007 0.000 1.123 224 K CA 0.802 57.095 56.287 0.009 0.000 1.145 224 K CB -1.181 31.326 32.500 0.011 0.000 1.028 224 K HN 0.865 nan 8.250 nan 0.000 0.354 225 N N 1.701 120.403 118.700 0.003 0.000 3.251 225 N HA -0.210 4.531 4.740 0.001 0.000 0.258 225 N C -0.533 174.975 175.510 -0.003 0.000 1.076 225 N CA 0.388 53.438 53.050 -0.000 0.000 0.671 225 N CB -1.585 36.903 38.487 0.001 0.000 1.089 225 N HN 0.814 nan 8.380 nan 0.000 0.583 226 N N -0.830 117.866 118.700 -0.008 0.000 2.672 226 N HA -0.276 4.464 4.740 0.001 0.000 0.247 226 N C -1.125 174.372 175.510 -0.022 0.000 1.137 226 N CA 2.416 55.456 53.050 -0.017 0.000 0.825 226 N CB -0.308 38.168 38.487 -0.019 0.000 1.165 226 N HN 0.844 nan 8.380 nan 0.000 0.578 227 E N -0.400 119.795 120.200 -0.008 0.000 2.207 227 E HA 0.531 4.882 4.350 0.001 0.000 0.270 227 E C -0.212 176.391 176.600 0.005 0.000 0.927 227 E CA -0.833 55.566 56.400 -0.001 0.000 0.799 227 E CB 1.307 31.019 29.700 0.020 0.000 1.172 227 E HN 0.242 nan 8.360 nan 0.000 0.404 228 I N 1.810 122.387 120.570 0.013 0.000 2.378 228 I HA 0.295 4.466 4.170 0.001 0.000 0.291 228 I C -0.214 175.926 176.117 0.039 0.000 0.992 228 I CA -0.682 60.632 61.300 0.023 0.000 1.154 228 I CB 1.181 39.196 38.000 0.026 0.000 1.315 228 I HN 0.195 nan 8.210 nan 0.000 0.448 229 Q N 4.345 124.165 119.800 0.033 0.000 2.347 229 Q HA 0.282 4.623 4.340 0.001 0.000 0.271 229 Q C 0.667 176.679 176.000 0.021 0.000 1.064 229 Q CA -0.788 55.034 55.803 0.031 0.000 0.800 229 Q CB 3.104 31.863 28.738 0.036 0.000 1.304 229 Q HN 0.735 nan 8.270 nan 0.000 0.438 230 I N -0.304 120.264 120.570 -0.003 0.000 2.358 230 I HA -0.333 3.838 4.170 0.001 0.000 0.257 230 I C 1.608 177.734 176.117 0.015 0.000 1.123 230 I CA 1.869 63.151 61.300 -0.030 0.000 1.393 230 I CB -1.687 36.226 38.000 -0.144 0.000 1.073 230 I HN 0.522 nan 8.210 nan 0.000 0.437 231 T N 0.701 115.279 114.554 0.041 0.000 2.684 231 T HA -0.182 4.169 4.350 0.001 0.000 0.267 231 T C 1.557 176.281 174.700 0.040 0.000 1.036 231 T CA 1.923 64.056 62.100 0.056 0.000 1.148 231 T CB -0.463 68.439 68.868 0.058 0.000 0.863 231 T HN 0.474 nan 8.240 nan 0.000 0.436 232 D N 1.271 121.689 120.400 0.031 0.000 2.103 232 D HA 0.068 4.709 4.640 0.001 0.000 0.199 232 D C 2.478 178.792 176.300 0.023 0.000 0.978 232 D CA 1.186 55.202 54.000 0.027 0.000 0.829 232 D CB -0.524 40.290 40.800 0.024 0.000 0.981 232 D HN 0.400 nan 8.370 nan 0.000 0.464 233 A N 0.960 123.791 122.820 0.020 0.000 1.940 233 A HA -0.128 4.193 4.320 0.001 0.000 0.219 233 A C 2.390 179.979 177.584 0.009 0.000 1.176 233 A CA 0.943 52.988 52.037 0.014 0.000 0.631 233 A CB -0.756 18.250 19.000 0.009 0.000 0.814 233 A HN 0.193 nan 8.150 nan 0.000 0.446 234 L N -1.304 119.927 121.223 0.013 0.000 2.109 234 L HA -0.125 4.216 4.340 0.001 0.000 0.207 234 L C 2.814 179.699 176.870 0.026 0.000 1.086 234 L CA 1.346 56.199 54.840 0.021 0.000 0.760 234 L CB -0.473 41.617 42.059 0.052 0.000 0.910 234 L HN 0.480 nan 8.230 nan 0.000 0.437 235 R N 0.054 120.571 120.500 0.028 0.000 2.070 235 R HA -0.163 4.178 4.340 0.001 0.000 0.233 235 R C 2.172 178.485 176.300 0.022 0.000 1.137 235 R CA 2.163 58.279 56.100 0.027 0.000 0.945 235 R CB -0.437 29.879 30.300 0.027 0.000 0.845 235 R HN 0.222 nan 8.270 nan 0.000 0.430 236 T N 1.579 116.146 114.554 0.020 0.000 2.685 236 T HA -0.231 4.120 4.350 0.001 0.000 0.268 236 T C 1.859 176.569 174.700 0.016 0.000 1.034 236 T CA 1.790 63.901 62.100 0.018 0.000 1.149 236 T CB -0.227 68.652 68.868 0.019 0.000 0.860 236 T HN 0.428 nan 8.240 nan 0.000 0.449 237 Q N 0.345 120.153 119.800 0.013 0.000 2.061 237 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 237 Q C 2.840 178.849 176.000 0.014 0.000 0.984 237 Q CA 1.505 57.314 55.803 0.009 0.000 0.846 237 Q CB -0.402 28.337 28.738 0.001 0.000 0.902 237 Q HN 0.603 nan 8.270 nan 0.000 0.421 238 A N 1.690 124.521 122.820 0.018 0.000 1.917 238 A HA -0.254 4.067 4.320 0.001 0.000 0.219 238 A C 1.975 179.571 177.584 0.021 0.000 1.182 238 A CA 1.807 53.856 52.037 0.021 0.000 0.633 238 A CB -0.392 18.623 19.000 0.025 0.000 0.819 238 A HN 0.248 nan 8.150 nan 0.000 0.448 239 K N -0.652 119.759 120.400 0.020 0.000 2.057 239 K HA -0.143 4.178 4.320 0.001 0.000 0.207 239 K C 2.272 178.883 176.600 0.017 0.000 1.049 239 K CA 1.584 57.882 56.287 0.019 0.000 0.931 239 K CB -0.215 32.296 32.500 0.018 0.000 0.714 239 K HN 0.451 nan 8.250 nan 0.000 0.440 240 R N 0.891 121.401 120.500 0.016 0.000 2.092 240 R HA -0.047 4.294 4.340 0.001 0.000 0.231 240 R C 1.070 177.378 176.300 0.014 0.000 1.119 240 R CA 1.072 57.181 56.100 0.015 0.000 0.970 240 R CB -0.032 30.277 30.300 0.014 0.000 0.864 240 R HN 0.178 nan 8.270 nan 0.000 0.440 241 K N -0.165 120.244 120.400 0.015 0.000 2.491 241 K HA 0.177 4.498 4.320 0.001 0.000 0.275 241 K C -1.292 175.320 176.600 0.019 0.000 0.982 241 K CA -0.826 55.471 56.287 0.016 0.000 0.794 241 K CB 0.804 33.312 32.500 0.013 0.000 1.488 241 K HN -0.114 nan 8.250 nan 0.000 0.360 242 R N 1.597 122.110 120.500 0.022 0.000 2.340 242 R HA 0.428 4.769 4.340 0.001 0.000 0.300 242 R C -0.211 176.106 176.300 0.027 0.000 1.069 242 R CA -0.325 55.792 56.100 0.029 0.000 0.984 242 R CB -0.146 30.179 30.300 0.041 0.000 1.003 242 R HN 0.608 nan 8.270 nan 0.000 0.459 243 I N 1.035 121.617 120.570 0.020 0.000 2.769 243 I HA 0.457 4.628 4.170 0.001 0.000 0.298 243 I C -1.172 174.939 176.117 -0.010 0.000 1.128 243 I CA -1.427 59.881 61.300 0.012 0.000 1.031 243 I CB 1.891 39.902 38.000 0.017 0.000 1.235 243 I HN 0.349 nan 8.210 nan 0.000 0.423 244 I N 3.446 123.992 120.570 -0.040 0.000 2.577 244 I HA 0.709 4.880 4.170 0.001 0.000 0.305 244 I C 0.191 176.298 176.117 -0.017 0.000 0.986 244 I CA -0.367 60.881 61.300 -0.086 0.000 1.189 244 I CB 1.920 39.764 38.000 -0.260 0.000 1.355 244 I HN 0.801 nan 8.210 nan 0.000 0.476 245 A N 5.218 128.051 122.820 0.021 0.000 2.311 245 A HA 0.541 4.862 4.320 0.001 0.000 0.306 245 A C -1.532 176.123 177.584 0.119 0.000 1.189 245 A CA -0.425 51.633 52.037 0.036 0.000 0.791 245 A CB 0.231 19.221 19.000 -0.017 0.000 1.172 245 A HN 0.524 nan 8.150 nan 0.000 0.481 246 Y N 1.904 122.185 120.300 -0.031 0.000 2.331 246 Y HA 0.447 4.998 4.550 0.002 0.000 0.338 246 Y C 0.330 176.238 175.900 0.014 0.000 0.992 246 Y CA -0.584 57.510 58.100 -0.011 0.000 1.121 246 Y CB 1.440 39.884 38.460 -0.027 0.000 1.184 246 Y HN 0.680 nan 8.280 nan 0.000 0.469 247 Q N 8.226 127.685 119.800 -0.568 0.000 2.566 247 Q HA 0.225 4.566 4.340 0.001 0.000 0.221 247 Q C -0.684 174.633 176.000 -1.137 0.000 1.195 247 Q CA -0.672 54.730 55.803 -0.669 0.000 0.967 247 Q CB -0.170 28.366 28.738 -0.336 0.000 1.337 247 Q HN 0.645 nan 8.270 nan 0.000 0.553 248 F N 1.072 120.413 119.950 -1.015 0.000 2.587 248 F HA 0.233 4.760 4.527 0.001 0.000 0.319 248 F C -0.374 175.198 175.800 -0.380 0.000 1.253 248 F CA -0.359 57.201 58.000 -0.734 0.000 1.345 248 F CB 0.421 39.266 39.000 -0.260 0.000 1.172 248 F HN 0.100 nan 8.300 nan 0.000 0.588 249 K N 0.637 121.063 120.400 0.044 0.000 2.318 249 K HA 0.688 5.009 4.320 0.001 0.000 0.249 249 K C -0.230 176.375 176.600 0.008 0.000 0.942 249 K CA -0.576 55.656 56.287 -0.091 0.000 0.808 249 K CB 1.750 34.022 32.500 -0.381 0.000 1.189 249 K HN 1.213 nan 8.250 nan 0.000 0.428 250 G N 1.389 110.112 108.800 -0.129 0.000 2.479 250 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 250 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 250 G C -1.511 173.457 174.900 0.113 0.000 1.295 250 G CA -0.916 44.043 45.100 -0.235 0.000 0.922 250 G HN 0.501 nan 8.290 nan 0.000 0.582 251 K N -0.152 120.286 120.400 0.064 0.000 2.098 251 K HA 0.656 4.977 4.320 0.001 0.000 0.258 251 K C 0.059 176.634 176.600 -0.042 0.000 0.973 251 K CA -0.926 55.358 56.287 -0.004 0.000 0.898 251 K CB 0.999 33.390 32.500 -0.182 0.000 1.057 251 K HN 0.682 nan 8.250 nan 0.000 0.447 252 R N 3.643 124.091 120.500 -0.087 0.000 2.476 252 R HA 0.193 4.534 4.340 0.001 0.000 0.305 252 R C -1.775 174.437 176.300 -0.146 0.000 0.965 252 R CA -0.403 55.666 56.100 -0.051 0.000 0.867 252 R CB 0.540 30.882 30.300 0.070 0.000 1.176 252 R HN 0.545 nan 8.270 nan 0.000 0.447 253 Y N 1.991 122.352 120.300 0.100 0.000 2.320 253 Y HA 0.175 4.726 4.550 0.001 0.000 0.334 253 Y C 0.668 176.634 175.900 0.110 0.000 1.055 253 Y CA -0.469 57.695 58.100 0.107 0.000 1.143 253 Y CB 1.388 39.910 38.460 0.105 0.000 1.193 253 Y HN 0.472 nan 8.280 nan 0.000 0.477 254 D N 3.131 123.690 120.400 0.265 0.000 2.494 254 D HA 0.081 4.722 4.640 0.001 0.000 0.217 254 D C -0.066 176.379 176.300 0.241 0.000 1.153 254 D CA -0.122 54.020 54.000 0.235 0.000 0.954 254 D CB 0.526 41.478 40.800 0.254 0.000 1.034 254 D HN 0.694 nan 8.370 nan 0.000 0.518 255 C N 2.816 122.247 119.300 0.218 0.000 2.536 255 C HA 0.114 4.575 4.460 0.001 0.000 0.285 255 C C 2.336 177.433 174.990 0.179 0.000 1.371 255 C CA 0.104 59.266 59.018 0.240 0.000 1.675 255 C CB -1.303 26.554 27.740 0.194 0.000 1.689 255 C HN 0.744 nan 8.230 nan 0.000 0.589 256 G N 0.820 109.724 108.800 0.172 0.000 2.471 256 G HA2 -0.013 3.948 3.960 0.001 0.000 0.219 256 G HA3 -0.013 3.948 3.960 0.001 0.000 0.219 256 G C 0.726 175.790 174.900 0.273 0.000 1.125 256 G CA 1.001 46.191 45.100 0.150 0.000 0.775 256 G HN 0.637 nan 8.290 nan 0.000 0.548 257 S N -0.703 115.175 115.700 0.297 0.000 2.537 257 S HA 0.416 4.887 4.470 0.001 0.000 0.301 257 S C 1.198 176.013 174.600 0.360 0.000 1.092 257 S CA -0.124 58.240 58.200 0.273 0.000 1.048 257 S CB 1.999 65.302 63.200 0.171 0.000 1.053 257 S HN 0.569 nan 8.310 nan 0.000 0.501 258 V N -0.319 119.656 119.914 0.101 0.000 2.594 258 V HA -0.109 4.011 4.120 0.001 0.000 0.253 258 V C 2.074 178.290 176.094 0.202 0.000 1.069 258 V CA 2.092 64.425 62.300 0.054 0.000 1.082 258 V CB -1.138 30.467 31.823 -0.364 0.000 0.680 258 V HN 1.042 nan 8.190 nan 0.000 0.469 259 E N 1.206 121.487 120.200 0.135 0.000 2.077 259 E HA -0.134 4.217 4.350 0.001 0.000 0.193 259 E C 2.167 178.875 176.600 0.179 0.000 0.989 259 E CA 1.598 58.076 56.400 0.130 0.000 0.800 259 E CB -0.558 29.202 29.700 0.100 0.000 0.746 259 E HN 0.702 nan 8.360 nan 0.000 0.452 260 G N -0.247 108.691 108.800 0.230 0.000 2.403 260 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 260 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 260 G C 1.333 176.393 174.900 0.267 0.000 1.154 260 G CA 0.643 45.898 45.100 0.258 0.000 0.784 260 G HN 0.324 nan 8.290 nan 0.000 0.538 261 Y N 1.477 121.890 120.300 0.189 0.000 2.070 261 Y HA -0.161 4.390 4.550 0.001 0.000 0.280 261 Y C 2.629 178.583 175.900 0.090 0.000 1.148 261 Y CA 1.119 59.314 58.100 0.159 0.000 1.125 261 Y CB -0.263 38.412 38.460 0.359 0.000 0.975 261 Y HN 0.080 nan 8.280 nan 0.000 0.492 262 I N 0.763 121.387 120.570 0.090 0.000 2.151 262 I HA -0.337 3.834 4.170 0.001 0.000 0.243 262 I C 2.307 178.388 176.117 -0.059 0.000 1.080 262 I CA 1.964 63.239 61.300 -0.041 0.000 1.339 262 I CB -1.369 36.662 38.000 0.052 0.000 1.039 262 I HN 0.428 nan 8.210 nan 0.000 0.409 263 E N 0.845 121.064 120.200 0.032 0.000 2.049 263 E HA -0.233 4.118 4.350 0.001 0.000 0.198 263 E C 2.310 178.870 176.600 -0.067 0.000 1.007 263 E CA 1.606 58.043 56.400 0.061 0.000 0.809 263 E CB -0.222 29.592 29.700 0.189 0.000 0.749 263 E HN 0.522 nan 8.360 nan 0.000 0.450 264 A N 0.976 123.684 122.820 -0.188 0.000 1.940 264 A HA -0.231 4.090 4.320 0.001 0.000 0.219 264 A C 2.342 179.731 177.584 -0.323 0.000 1.176 264 A CA 1.848 53.551 52.037 -0.557 0.000 0.631 264 A CB -0.517 18.218 19.000 -0.442 0.000 0.814 264 A HN 0.126 nan 8.150 nan 0.000 0.446 265 S N 0.380 115.901 115.700 -0.299 0.000 2.344 265 S HA -0.178 4.293 4.470 0.001 0.000 0.217 265 S C 1.989 176.560 174.600 -0.049 0.000 1.033 265 S CA 1.268 59.329 58.200 -0.232 0.000 1.017 265 S CB -0.534 62.471 63.200 -0.326 0.000 0.941 265 S HN 0.690 nan 8.310 nan 0.000 0.430 266 N N 1.778 120.459 118.700 -0.030 0.000 2.060 266 N HA -0.173 4.567 4.740 0.001 0.000 0.195 266 N C 1.906 177.477 175.510 0.102 0.000 1.028 266 N CA 1.438 54.533 53.050 0.074 0.000 0.861 266 N CB -0.665 37.857 38.487 0.057 0.000 1.029 266 N HN 0.403 nan 8.380 nan 0.000 0.428 267 A N 1.174 124.005 122.820 0.019 0.000 1.848 267 A HA -0.218 4.103 4.320 0.001 0.000 0.217 267 A C 1.968 179.532 177.584 -0.034 0.000 1.220 267 A CA 1.681 53.702 52.037 -0.027 0.000 0.645 267 A CB -1.540 17.361 19.000 -0.164 0.000 0.842 267 A HN 0.423 nan 8.150 nan 0.000 0.451 268 Y N -2.144 118.093 120.300 -0.105 0.000 2.365 268 Y HA -0.256 4.295 4.550 0.001 0.000 0.287 268 Y C 2.282 178.219 175.900 0.061 0.000 1.162 268 Y CA 1.648 59.731 58.100 -0.028 0.000 1.260 268 Y CB -0.443 37.979 38.460 -0.063 0.000 0.976 268 Y HN 0.590 nan 8.280 nan 0.000 0.548 269 Y N 1.096 121.437 120.300 0.068 0.000 2.130 269 Y HA -0.174 4.376 4.550 0.001 0.000 0.287 269 Y C 2.070 177.983 175.900 0.021 0.000 1.124 269 Y CA 1.405 59.528 58.100 0.039 0.000 1.118 269 Y CB -0.553 37.915 38.460 0.012 0.000 0.994 269 Y HN -0.153 nan 8.280 nan 0.000 0.497 270 K N 0.925 121.235 120.400 -0.150 0.000 2.020 270 K HA -0.230 4.091 4.320 0.001 0.000 0.212 270 K C 2.167 178.664 176.600 -0.170 0.000 1.050 270 K CA 1.996 58.143 56.287 -0.233 0.000 0.929 270 K CB -0.518 31.927 32.500 -0.091 0.000 0.714 270 K HN 0.284 nan 8.250 nan 0.000 0.443 271 K N 0.699 121.035 120.400 -0.107 0.000 2.144 271 K HA -0.201 4.120 4.320 0.001 0.000 0.209 271 K C 1.045 177.609 176.600 -0.061 0.000 1.047 271 K CA 1.427 57.657 56.287 -0.094 0.000 0.927 271 K CB 0.012 32.419 32.500 -0.155 0.000 0.716 271 K HN 0.009 nan 8.250 nan 0.000 0.454 272 R N 1.432 121.898 120.500 -0.056 0.000 2.849 272 R HA 0.019 4.360 4.340 0.001 0.000 0.238 272 R C -0.122 176.130 176.300 -0.080 0.000 1.403 272 R CA -0.022 56.059 56.100 -0.032 0.000 1.303 272 R CB -0.429 29.884 30.300 0.022 0.000 1.191 272 R HN 0.136 nan 8.270 nan 0.000 0.533 273 L N 0.000 121.165 121.223 -0.096 0.000 2.949 273 L HA 0.000 4.341 4.340 0.001 0.000 0.249 273 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 273 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502