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 3lxm_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANPLYHKHII SINDLSRDEL ELVLRTAASL KKTPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSIHRLGASV VGFSDSXXXX XXXXXXTLAD TMSVISTYVD DATA SEQUENCE AIVMRHPQEG ASRLAAQFSG NVPIVNAGDG ANQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNINIAMV GDLKYGRTVH SLTQALAKFN GNHFFFIAPD ALAMPAYILQ DATA SEQUENCE MLEEKEIEYS LHESLEEVVP ELDILYMTRX XXXXXXXXXX XXXXXQFILR DATA SEQUENCE SSDLTGARDN LKVLHPLPRI DEITTDVDKT PYAYYFQQAG NGIFARQALL DATA SEQUENCE ALVLNAEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.050 0.000 1.274 2 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 2 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 3 N N 2.193 120.871 118.700 -0.036 0.000 2.381 3 N HA 0.346 5.086 4.740 -0.000 0.000 0.241 3 N C -1.207 174.335 175.510 0.054 0.000 1.279 3 N CA -0.392 52.667 53.050 0.016 0.000 0.896 3 N CB 0.404 38.908 38.487 0.029 0.000 1.118 3 N HN 0.273 nan 8.380 nan 0.000 0.438 4 P HA -0.110 nan 4.420 nan 0.000 0.225 4 P C 0.710 178.051 177.300 0.068 0.000 1.148 4 P CA 1.139 64.271 63.100 0.054 0.000 0.779 4 P CB 0.158 31.883 31.700 0.041 0.000 0.780 5 L N -2.453 118.819 121.223 0.083 0.000 2.592 5 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 5 L C 1.103 178.035 176.870 0.103 0.000 1.127 5 L CA -0.585 54.303 54.840 0.079 0.000 0.884 5 L CB -0.807 41.298 42.059 0.076 0.000 1.065 5 L HN -0.088 nan 8.230 nan 0.000 0.457 6 Y N 1.640 121.937 120.300 -0.006 0.000 2.717 6 Y HA -0.135 4.415 4.550 0.000 0.000 0.330 6 Y C 1.263 177.181 175.900 0.029 0.000 1.217 6 Y CA 0.083 58.169 58.100 -0.022 0.000 1.506 6 Y CB -0.462 37.938 38.460 -0.099 0.000 1.268 6 Y HN 0.178 nan 8.280 nan 0.000 0.561 7 H N 2.255 120.931 119.070 -0.656 0.000 2.781 7 H HA -0.298 4.258 4.556 0.000 0.000 0.301 7 H C 0.394 175.471 175.328 -0.418 0.000 1.124 7 H CA 0.904 56.608 56.048 -0.573 0.000 1.154 7 H CB -0.354 28.985 29.762 -0.704 0.000 1.355 7 H HN 0.531 nan 8.280 nan 0.000 0.385 8 K N 1.442 121.738 120.400 -0.173 0.000 2.172 8 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 8 K C -0.019 176.455 176.600 -0.211 0.000 1.013 8 K CA -0.640 55.533 56.287 -0.190 0.000 0.913 8 K CB 0.715 33.185 32.500 -0.049 0.000 1.055 8 K HN 0.192 nan 8.250 nan 0.000 0.461 9 H N 4.000 123.060 119.070 -0.017 0.000 2.683 9 H HA 0.118 4.674 4.556 0.000 0.000 0.339 9 H C -0.040 175.287 175.328 -0.001 0.000 1.081 9 H CA -0.125 55.910 56.048 -0.021 0.000 1.432 9 H CB 0.689 30.430 29.762 -0.034 0.000 1.462 9 H HN 0.356 nan 8.280 nan 0.000 0.557 10 I N 5.452 126.096 120.570 0.123 0.000 2.412 10 I HA -0.007 4.163 4.170 -0.000 0.000 0.279 10 I C 0.867 177.029 176.117 0.075 0.000 1.063 10 I CA -0.148 61.207 61.300 0.092 0.000 1.193 10 I CB 0.362 38.420 38.000 0.096 0.000 1.370 10 I HN 0.489 nan 8.210 nan 0.000 0.479 11 I N 1.998 122.603 120.570 0.058 0.000 2.947 11 I HA 0.101 4.271 4.170 -0.000 0.000 0.263 11 I C 1.165 177.292 176.117 0.017 0.000 1.130 11 I CA 0.861 62.173 61.300 0.019 0.000 1.448 11 I CB -0.121 37.876 38.000 -0.005 0.000 1.222 11 I HN 0.394 nan 8.210 nan 0.000 0.453 12 S N 0.102 115.819 115.700 0.030 0.000 2.536 12 S HA 0.399 4.869 4.470 -0.000 0.000 0.298 12 S C 0.654 175.288 174.600 0.057 0.000 1.083 12 S CA -0.542 57.679 58.200 0.034 0.000 0.995 12 S CB 1.675 64.887 63.200 0.020 0.000 1.058 12 S HN 0.102 nan 8.310 nan 0.000 0.488 13 I N 4.096 124.708 120.570 0.071 0.000 2.361 13 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 13 I C 1.570 177.732 176.117 0.075 0.000 1.133 13 I CA 1.615 62.968 61.300 0.087 0.000 1.413 13 I CB -0.461 37.602 38.000 0.105 0.000 1.073 13 I HN 0.682 nan 8.210 nan 0.000 0.424 14 N N 0.901 119.637 118.700 0.060 0.000 2.364 14 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 14 N C 0.959 176.492 175.510 0.038 0.000 1.022 14 N CA 1.116 54.194 53.050 0.047 0.000 0.883 14 N CB -0.458 38.050 38.487 0.036 0.000 0.965 14 N HN 0.416 nan 8.380 nan 0.000 0.438 15 D N 0.144 120.568 120.400 0.040 0.000 2.352 15 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 15 D C 0.139 176.463 176.300 0.042 0.000 1.055 15 D CA 0.246 54.267 54.000 0.036 0.000 0.891 15 D CB 0.245 41.067 40.800 0.038 0.000 0.897 15 D HN 0.243 nan 8.370 nan 0.000 0.529 16 L N 0.755 122.008 121.223 0.049 0.000 2.329 16 L HA 0.248 4.588 4.340 -0.000 0.000 0.279 16 L C 0.805 177.701 176.870 0.043 0.000 1.014 16 L CA -0.697 54.175 54.840 0.054 0.000 0.814 16 L CB 1.834 43.937 42.059 0.074 0.000 1.257 16 L HN -0.114 nan 8.230 nan 0.000 0.424 17 S N 2.356 118.076 115.700 0.034 0.000 2.634 17 S HA 0.229 4.699 4.470 -0.000 0.000 0.261 17 S C 1.034 175.643 174.600 0.015 0.000 1.271 17 S CA -0.500 57.709 58.200 0.015 0.000 0.985 17 S CB 1.209 64.415 63.200 0.011 0.000 0.968 17 S HN 0.740 nan 8.310 nan 0.000 0.568 18 R N 0.235 120.718 120.500 -0.029 0.000 2.091 18 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 18 R C 1.086 177.401 176.300 0.024 0.000 1.136 18 R CA 1.993 58.056 56.100 -0.060 0.000 0.959 18 R CB -0.640 29.544 30.300 -0.193 0.000 0.856 18 R HN 0.735 nan 8.270 nan 0.000 0.437 19 D N 0.342 120.754 120.400 0.020 0.000 2.144 19 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 19 D C 1.675 178.013 176.300 0.063 0.000 0.984 19 D CA 1.320 55.346 54.000 0.044 0.000 0.834 19 D CB -0.075 40.742 40.800 0.029 0.000 0.955 19 D HN 0.436 nan 8.370 nan 0.000 0.465 20 E N 0.005 120.240 120.200 0.059 0.000 2.106 20 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 20 E C 2.350 179.006 176.600 0.093 0.000 0.984 20 E CA 0.296 56.737 56.400 0.069 0.000 0.806 20 E CB 0.014 29.750 29.700 0.059 0.000 0.750 20 E HN 0.244 nan 8.360 nan 0.000 0.458 21 L N 1.023 122.315 121.223 0.115 0.000 1.994 21 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 21 L C 2.343 179.315 176.870 0.170 0.000 1.071 21 L CA 1.384 56.320 54.840 0.160 0.000 0.745 21 L CB -0.433 41.763 42.059 0.229 0.000 0.892 21 L HN 0.129 nan 8.230 nan 0.000 0.431 22 E N -0.048 120.260 120.200 0.181 0.000 2.160 22 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 22 E C 2.092 178.767 176.600 0.125 0.000 0.991 22 E CA 1.165 57.668 56.400 0.171 0.000 0.810 22 E CB -0.177 29.625 29.700 0.170 0.000 0.742 22 E HN 0.282 nan 8.360 nan 0.000 0.466 23 L N 0.566 121.850 121.223 0.102 0.000 2.056 23 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 23 L C 2.198 179.116 176.870 0.079 0.000 1.078 23 L CA 1.360 56.249 54.840 0.081 0.000 0.749 23 L CB -0.313 41.787 42.059 0.067 0.000 0.901 23 L HN -0.077 nan 8.230 nan 0.000 0.433 24 V N -0.516 119.450 119.914 0.086 0.000 2.295 24 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 24 V C 2.568 178.702 176.094 0.066 0.000 1.049 24 V CA 1.659 64.002 62.300 0.072 0.000 1.024 24 V CB -0.638 31.233 31.823 0.080 0.000 0.648 24 V HN 0.369 nan 8.190 nan 0.000 0.447 25 L N -0.373 120.922 121.223 0.120 0.000 2.046 25 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 25 L C 2.548 179.525 176.870 0.178 0.000 1.077 25 L CA 1.822 56.776 54.840 0.190 0.000 0.747 25 L CB -0.920 41.282 42.059 0.238 0.000 0.896 25 L HN 0.230 nan 8.230 nan 0.000 0.432 26 R N -1.497 119.079 120.500 0.126 0.000 2.075 26 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 26 R C 2.104 178.447 176.300 0.071 0.000 1.126 26 R CA 1.696 57.858 56.100 0.103 0.000 0.963 26 R CB -0.570 29.776 30.300 0.078 0.000 0.858 26 R HN 0.359 nan 8.270 nan 0.000 0.435 27 T N 0.892 115.475 114.554 0.048 0.000 2.746 27 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 27 T C 1.936 176.627 174.700 -0.015 0.000 1.039 27 T CA 1.418 63.531 62.100 0.022 0.000 1.142 27 T CB -0.227 68.657 68.868 0.026 0.000 0.866 27 T HN 0.359 nan 8.240 nan 0.000 0.444 28 A N 1.525 124.297 122.820 -0.080 0.000 1.902 28 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 28 A C 2.661 180.107 177.584 -0.228 0.000 1.181 28 A CA 1.864 53.739 52.037 -0.269 0.000 0.623 28 A CB -1.142 17.438 19.000 -0.700 0.000 0.818 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 A N -0.794 122.058 122.820 0.053 0.000 1.933 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 29 A C 2.489 180.086 177.584 0.022 0.000 1.175 29 A CA 2.228 54.389 52.037 0.207 0.000 0.628 29 A CB -0.931 18.226 19.000 0.262 0.000 0.814 29 A HN 0.599 nan 8.150 nan 0.000 0.444 30 S N -0.469 115.238 115.700 0.012 0.000 2.355 30 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 30 S C 1.945 176.526 174.600 -0.030 0.000 1.031 30 S CA 1.396 59.594 58.200 -0.004 0.000 0.993 30 S CB -0.481 62.726 63.200 0.011 0.000 0.859 30 S HN 0.491 nan 8.310 nan 0.000 0.453 31 L N 1.099 122.306 121.223 -0.027 0.000 2.083 31 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 31 L C 2.704 179.526 176.870 -0.079 0.000 1.083 31 L CA 1.610 56.456 54.840 0.010 0.000 0.752 31 L CB -0.446 41.668 42.059 0.092 0.000 0.899 31 L HN 0.374 nan 8.230 nan 0.000 0.433 32 K N 0.792 120.956 120.400 -0.393 0.000 2.057 32 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 32 K C 2.245 178.624 176.600 -0.368 0.000 1.050 32 K CA 1.395 57.114 56.287 -0.947 0.000 0.935 32 K CB 0.064 31.810 32.500 -1.256 0.000 0.715 32 K HN 0.102 nan 8.250 nan 0.000 0.439 33 K N 0.229 120.514 120.400 -0.191 0.000 2.062 33 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 33 K C -0.118 176.452 176.600 -0.051 0.000 1.051 33 K CA 1.548 57.779 56.287 -0.093 0.000 0.941 33 K CB 0.139 32.608 32.500 -0.051 0.000 0.719 33 K HN 0.242 nan 8.250 nan 0.000 0.440 34 T N 0.315 114.848 114.554 -0.035 0.000 3.008 34 T HA 0.424 4.774 4.350 -0.000 0.000 0.328 34 T C -2.889 171.820 174.700 0.015 0.000 1.020 34 T CA -2.148 59.949 62.100 -0.005 0.000 1.043 34 T CB 1.733 70.601 68.868 -0.001 0.000 1.010 34 T HN -0.121 nan 8.240 nan 0.000 0.466 35 P HA 0.244 nan 4.420 nan 0.000 0.269 35 P C -0.444 176.882 177.300 0.044 0.000 1.215 35 P CA -0.309 62.828 63.100 0.062 0.000 0.780 35 P CB 0.404 32.152 31.700 0.080 0.000 0.898 36 Q N 2.371 122.200 119.800 0.048 0.000 2.907 36 Q HA 0.180 4.520 4.340 -0.000 0.000 0.262 36 Q C -1.756 174.264 176.000 0.033 0.000 0.997 36 Q CA -1.505 54.318 55.803 0.034 0.000 0.797 36 Q CB 1.099 29.855 28.738 0.031 0.000 1.228 36 Q HN 0.382 nan 8.270 nan 0.000 0.466 37 P HA -0.145 nan 4.420 nan 0.000 0.228 37 P C 0.249 177.559 177.300 0.015 0.000 1.151 37 P CA 1.172 64.290 63.100 0.029 0.000 0.770 37 P CB 0.510 32.226 31.700 0.027 0.000 0.786 38 E N -1.434 118.768 120.200 0.004 0.000 2.660 38 E HA 0.109 4.459 4.350 -0.000 0.000 0.216 38 E C 1.383 177.973 176.600 -0.017 0.000 0.986 38 E CA -0.424 55.965 56.400 -0.019 0.000 1.037 38 E CB -0.179 29.502 29.700 -0.032 0.000 1.041 38 E HN 0.123 nan 8.360 nan 0.000 0.480 39 L N 0.361 121.586 121.223 0.005 0.000 2.046 39 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 39 L C 1.429 178.309 176.870 0.018 0.000 1.077 39 L CA 1.765 56.614 54.840 0.014 0.000 0.747 39 L CB -0.066 42.010 42.059 0.027 0.000 0.896 39 L HN 0.110 nan 8.230 nan 0.000 0.432 40 L N -0.107 121.126 121.223 0.017 0.000 2.984 40 L HA 0.167 4.507 4.340 -0.000 0.000 0.246 40 L C 0.314 177.186 176.870 0.004 0.000 1.268 40 L CA -0.497 54.358 54.840 0.026 0.000 1.054 40 L CB -0.211 41.869 42.059 0.036 0.000 1.393 40 L HN 0.060 nan 8.230 nan 0.000 0.532 41 K N 0.425 120.796 120.400 -0.049 0.000 2.489 41 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 41 K C 0.611 177.150 176.600 -0.101 0.000 1.000 41 K CA 0.854 57.045 56.287 -0.160 0.000 1.012 41 K CB -0.070 32.241 32.500 -0.314 0.000 0.903 41 K HN 0.299 nan 8.250 nan 0.000 0.485 42 H N 0.023 119.119 119.070 0.043 0.000 3.415 42 H HA -0.176 4.380 4.556 -0.000 0.000 0.213 42 H C -0.474 174.882 175.328 0.046 0.000 1.091 42 H CA 0.945 57.019 56.048 0.043 0.000 1.182 42 H CB -0.550 29.237 29.762 0.042 0.000 1.160 42 H HN 0.425 nan 8.280 nan 0.000 0.319 43 K N 1.360 121.838 120.400 0.130 0.000 2.118 43 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 43 K C 0.058 176.702 176.600 0.072 0.000 0.991 43 K CA -0.546 55.798 56.287 0.095 0.000 0.916 43 K CB 2.347 34.891 32.500 0.073 0.000 1.041 43 K HN -0.042 nan 8.250 nan 0.000 0.455 44 V N 4.002 123.954 119.914 0.064 0.000 2.487 44 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 44 V C -0.096 176.015 176.094 0.029 0.000 1.028 44 V CA -0.802 61.529 62.300 0.052 0.000 0.860 44 V CB 1.595 33.467 31.823 0.082 0.000 0.991 44 V HN 0.574 nan 8.190 nan 0.000 0.427 45 I N 3.659 124.231 120.570 0.003 0.000 2.433 45 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 45 I C 0.405 176.506 176.117 -0.027 0.000 1.001 45 I CA -0.676 60.615 61.300 -0.016 0.000 1.119 45 I CB 2.021 40.009 38.000 -0.019 0.000 1.289 45 I HN 0.683 nan 8.210 nan 0.000 0.438 46 A N 4.122 126.916 122.820 -0.043 0.000 2.331 46 A HA 0.494 4.814 4.320 -0.000 0.000 0.283 46 A C 0.015 177.533 177.584 -0.110 0.000 1.142 46 A CA -0.259 51.739 52.037 -0.065 0.000 0.812 46 A CB 0.866 19.825 19.000 -0.069 0.000 1.074 46 A HN 0.624 nan 8.150 nan 0.000 0.497 47 S N 1.523 117.140 115.700 -0.139 0.000 2.577 47 S HA 0.376 4.846 4.470 -0.000 0.000 0.294 47 S C -0.795 173.630 174.600 -0.292 0.000 1.161 47 S CA -0.524 57.622 58.200 -0.090 0.000 1.143 47 S CB -0.434 62.757 63.200 -0.016 0.000 0.991 47 S HN 0.705 nan 8.310 nan 0.000 0.475 48 C N 6.370 125.422 119.300 -0.412 0.000 2.170 48 C HA 0.468 4.928 4.460 -0.000 0.000 0.339 48 C C -0.427 174.231 174.990 -0.555 0.000 1.056 48 C CA -0.816 57.638 59.018 -0.940 0.000 1.535 48 C CB -2.067 25.362 27.740 -0.519 0.000 1.785 48 C HN 0.800 nan 8.230 nan 0.000 0.440 49 F N 2.499 122.104 119.950 -0.575 0.000 2.351 49 F HA 0.332 4.859 4.527 -0.000 0.000 0.362 49 F C 0.931 176.747 175.800 0.027 0.000 1.131 49 F CA -0.943 56.974 58.000 -0.138 0.000 1.187 49 F CB -0.050 38.899 39.000 -0.084 0.000 1.434 49 F HN 0.514 nan 8.300 nan 0.000 0.553 50 F N 0.107 120.165 119.950 0.181 0.000 2.293 50 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 50 F C 1.374 177.200 175.800 0.043 0.000 1.086 50 F CA 0.751 58.839 58.000 0.146 0.000 1.375 50 F CB 0.053 39.008 39.000 -0.075 0.000 1.045 50 F HN 0.274 nan 8.300 nan 0.000 0.516 51 E N 0.859 121.198 120.200 0.231 0.000 2.158 51 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 51 E C -0.664 176.084 176.600 0.247 0.000 0.911 51 E CA -0.869 55.633 56.400 0.170 0.000 0.767 51 E CB 1.340 31.116 29.700 0.128 0.000 1.120 51 E HN 0.055 nan 8.360 nan 0.000 0.405 52 A N 3.364 126.298 122.820 0.190 0.000 2.511 52 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 52 A C 0.106 177.809 177.584 0.199 0.000 1.069 52 A CA 0.334 52.477 52.037 0.176 0.000 0.763 52 A CB 0.473 19.531 19.000 0.097 0.000 1.001 52 A HN 0.400 nan 8.150 nan 0.000 0.498 53 S N 1.796 117.614 115.700 0.197 0.000 2.592 53 S HA 0.262 4.732 4.470 -0.000 0.000 0.151 53 S C 0.933 175.551 174.600 0.030 0.000 1.280 53 S CA 0.074 58.381 58.200 0.178 0.000 1.187 53 S CB -0.136 63.272 63.200 0.348 0.000 1.471 53 S HN 0.766 nan 8.310 nan 0.000 0.409 54 T N 3.148 117.694 114.554 -0.013 0.000 2.624 54 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 54 T C 1.938 176.608 174.700 -0.051 0.000 1.041 54 T CA 2.002 64.062 62.100 -0.067 0.000 1.159 54 T CB -0.285 68.562 68.868 -0.034 0.000 0.863 54 T HN 0.719 nan 8.240 nan 0.000 0.434 55 R N 0.487 120.990 120.500 0.006 0.000 2.083 55 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 55 R C 2.287 178.616 176.300 0.048 0.000 1.137 55 R CA 2.057 58.173 56.100 0.025 0.000 0.951 55 R CB -0.644 29.685 30.300 0.048 0.000 0.851 55 R HN 0.290 nan 8.270 nan 0.000 0.434 56 T N 0.357 114.980 114.554 0.116 0.000 2.857 56 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 56 T C 1.746 176.601 174.700 0.259 0.000 1.048 56 T CA 1.244 63.493 62.100 0.249 0.000 1.139 56 T CB -0.205 68.924 68.868 0.435 0.000 0.874 56 T HN 0.334 nan 8.240 nan 0.000 0.455 57 R N 0.702 121.128 120.500 -0.123 0.000 2.066 57 R HA 0.030 4.370 4.340 -0.000 0.000 0.232 57 R C 2.339 178.548 176.300 -0.152 0.000 1.131 57 R CA 1.082 56.851 56.100 -0.550 0.000 0.955 57 R CB -0.425 29.182 30.300 -1.155 0.000 0.851 57 R HN 0.336 nan 8.270 nan 0.000 0.432 58 L N 0.061 121.220 121.223 -0.107 0.000 2.042 58 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 58 L C 2.688 179.554 176.870 -0.007 0.000 1.076 58 L CA 1.578 56.390 54.840 -0.047 0.000 0.749 58 L CB -0.595 41.437 42.059 -0.046 0.000 0.893 58 L HN 0.316 nan 8.230 nan 0.000 0.432 59 S N -0.308 115.388 115.700 -0.007 0.000 2.359 59 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 59 S C 1.928 176.492 174.600 -0.059 0.000 1.035 59 S CA 1.390 59.553 58.200 -0.062 0.000 1.018 59 S CB -0.280 62.856 63.200 -0.106 0.000 0.876 59 S HN 0.274 nan 8.310 nan 0.000 0.448 60 F N 1.776 121.731 119.950 0.008 0.000 2.146 60 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 60 F C 2.578 178.371 175.800 -0.011 0.000 1.096 60 F CA 1.547 59.563 58.000 0.026 0.000 1.275 60 F CB -0.428 38.641 39.000 0.115 0.000 1.008 60 F HN 0.306 nan 8.300 nan 0.000 0.480 61 E N -0.722 119.575 120.200 0.162 0.000 2.110 61 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 61 E C 2.116 178.786 176.600 0.116 0.000 0.988 61 E CA 1.745 58.193 56.400 0.081 0.000 0.804 61 E CB -0.367 29.377 29.700 0.074 0.000 0.745 61 E HN 0.330 nan 8.360 nan 0.000 0.458 62 T N 0.776 115.389 114.554 0.098 0.000 2.708 62 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 62 T C 2.154 176.878 174.700 0.040 0.000 1.037 62 T CA 1.403 63.553 62.100 0.083 0.000 1.146 62 T CB -0.229 68.638 68.868 -0.002 0.000 0.865 62 T HN 0.055 nan 8.240 nan 0.000 0.435 63 S N 1.186 116.875 115.700 -0.019 0.000 2.374 63 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 63 S C 2.037 176.639 174.600 0.002 0.000 1.037 63 S CA 1.065 59.239 58.200 -0.042 0.000 1.024 63 S CB -0.469 62.685 63.200 -0.077 0.000 0.861 63 S HN 0.429 nan 8.310 nan 0.000 0.456 64 I N 0.747 121.315 120.570 -0.004 0.000 2.202 64 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 64 I C 2.399 178.460 176.117 -0.093 0.000 1.091 64 I CA 1.183 62.444 61.300 -0.064 0.000 1.368 64 I CB -0.456 37.464 38.000 -0.134 0.000 1.058 64 I HN 0.333 nan 8.210 nan 0.000 0.410 65 H N 0.882 119.965 119.070 0.022 0.000 2.387 65 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 65 H C 2.189 177.523 175.328 0.009 0.000 1.090 65 H CA 0.967 57.023 56.048 0.013 0.000 1.332 65 H CB -0.128 29.637 29.762 0.005 0.000 1.386 65 H HN 0.198 nan 8.280 nan 0.000 0.516 66 R N 0.722 121.290 120.500 0.114 0.000 2.237 66 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 66 R C 1.980 178.314 176.300 0.057 0.000 1.080 66 R CA 0.324 56.466 56.100 0.071 0.000 0.995 66 R CB -0.323 30.001 30.300 0.041 0.000 0.875 66 R HN 0.347 nan 8.270 nan 0.000 0.462 67 L N -0.690 120.561 121.223 0.046 0.000 2.607 67 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 67 L C 0.971 177.857 176.870 0.026 0.000 1.123 67 L CA 0.392 55.253 54.840 0.036 0.000 0.890 67 L CB 0.246 42.325 42.059 0.033 0.000 1.103 67 L HN 0.320 nan 8.230 nan 0.000 0.468 68 G N 0.173 108.996 108.800 0.037 0.000 2.157 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 68 G C 0.318 175.231 174.900 0.022 0.000 0.979 68 G CA 0.082 45.199 45.100 0.028 0.000 0.650 68 G HN 0.477 nan 8.290 nan 0.000 0.529 69 A N -0.329 122.497 122.820 0.010 0.000 2.264 69 A HA 0.891 5.211 4.320 -0.000 0.000 0.304 69 A C 0.639 178.200 177.584 -0.039 0.000 1.100 69 A CA 0.618 52.654 52.037 -0.003 0.000 0.839 69 A CB 1.047 20.041 19.000 -0.011 0.000 1.121 69 A HN 0.906 nan 8.150 nan 0.000 0.496 70 S N -1.172 114.520 115.700 -0.014 0.000 2.651 70 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 70 S C -0.559 173.992 174.600 -0.081 0.000 1.141 70 S CA -0.457 57.736 58.200 -0.011 0.000 1.027 70 S CB 1.445 64.683 63.200 0.064 0.000 1.043 70 S HN 0.595 nan 8.310 nan 0.000 0.530 71 V N 2.382 122.253 119.914 -0.072 0.000 2.540 71 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 71 V C -0.483 175.621 176.094 0.018 0.000 1.035 71 V CA -0.718 61.545 62.300 -0.062 0.000 0.873 71 V CB 1.591 33.346 31.823 -0.113 0.000 0.992 71 V HN 0.739 nan 8.190 nan 0.000 0.428 72 V N 1.430 121.356 119.914 0.019 0.000 2.823 72 V HA 1.148 5.268 4.120 -0.000 0.000 0.312 72 V C 0.044 176.141 176.094 0.006 0.000 1.072 72 V CA 0.135 62.463 62.300 0.046 0.000 0.937 72 V CB 1.354 33.235 31.823 0.097 0.000 1.013 72 V HN 1.273 nan 8.190 nan 0.000 0.430 73 G N 2.454 111.259 108.800 0.009 0.000 2.341 73 G HA2 0.659 4.619 3.960 -0.000 0.000 0.299 73 G HA3 0.659 4.619 3.960 -0.000 0.000 0.299 73 G C -1.657 173.249 174.900 0.009 0.000 1.274 73 G CA -0.217 44.818 45.100 -0.108 0.000 0.853 73 G HN 1.673 nan 8.290 nan 0.000 0.493 74 F N -0.741 119.189 119.950 -0.032 0.000 2.565 74 F HA 0.690 5.217 4.527 0.000 0.000 0.313 74 F C 0.929 176.716 175.800 -0.022 0.000 1.091 74 F CA -0.444 57.524 58.000 -0.054 0.000 0.915 74 F CB 2.119 41.051 39.000 -0.113 0.000 1.208 74 F HN 0.535 nan 8.300 nan 0.000 0.453 75 S N -0.915 114.844 115.700 0.098 0.000 2.548 75 S HA 0.190 4.660 4.470 -0.000 0.000 0.215 75 S C -0.217 174.450 174.600 0.111 0.000 0.976 75 S CA 0.448 58.658 58.200 0.017 0.000 0.908 75 S CB -0.185 62.994 63.200 -0.036 0.000 0.781 75 S HN 0.801 nan 8.310 nan 0.000 0.519 76 D N 0.682 121.191 120.400 0.182 0.000 2.648 76 D HA 0.312 4.952 4.640 -0.000 0.000 0.244 76 D C -0.471 175.927 176.300 0.165 0.000 1.244 76 D CA -0.157 53.943 54.000 0.167 0.000 0.772 76 D CB 1.637 42.494 40.800 0.096 0.000 1.379 76 D HN 0.211 nan 8.370 nan 0.000 0.428 89 L N 3.416 124.557 121.223 -0.135 0.000 2.034 89 L HA -0.165 4.175 4.340 -0.000 0.000 0.217 89 L C 2.991 179.726 176.870 -0.225 0.000 1.077 89 L CA 2.475 57.225 54.840 -0.150 0.000 0.769 89 L CB -0.756 41.173 42.059 -0.217 0.000 0.890 89 L HN 0.902 nan 8.230 nan 0.000 0.435 90 A N -0.040 122.529 122.820 -0.418 0.000 1.859 90 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 90 A C 1.909 179.235 177.584 -0.431 0.000 1.209 90 A CA 2.457 54.011 52.037 -0.806 0.000 0.639 90 A CB -0.838 17.388 19.000 -1.290 0.000 0.835 90 A HN 0.454 nan 8.150 nan 0.000 0.450 91 D N -0.935 119.301 120.400 -0.273 0.000 2.117 91 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 91 D C 2.136 178.404 176.300 -0.054 0.000 0.987 91 D CA 1.833 55.759 54.000 -0.123 0.000 0.829 91 D CB -0.855 39.894 40.800 -0.085 0.000 0.961 91 D HN 0.461 nan 8.370 nan 0.000 0.460 92 T N 1.039 115.569 114.554 -0.038 0.000 2.699 92 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 92 T C 1.911 176.638 174.700 0.045 0.000 1.036 92 T CA 1.094 63.212 62.100 0.031 0.000 1.147 92 T CB -0.054 68.867 68.868 0.087 0.000 0.862 92 T HN 0.114 nan 8.240 nan 0.000 0.446 93 M N 1.140 120.754 119.600 0.023 0.000 2.288 93 M HA 0.095 4.575 4.480 -0.000 0.000 0.266 93 M C 2.566 178.876 176.300 0.017 0.000 1.072 93 M CA 0.900 56.218 55.300 0.031 0.000 1.132 93 M CB -1.145 31.477 32.600 0.036 0.000 1.386 93 M HN 0.153 nan 8.290 nan 0.000 0.432 94 S N 0.379 116.092 115.700 0.021 0.000 2.419 94 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 94 S C 2.022 176.633 174.600 0.019 0.000 1.016 94 S CA 1.165 59.392 58.200 0.044 0.000 0.974 94 S CB -0.340 62.895 63.200 0.057 0.000 0.786 94 S HN 0.377 nan 8.310 nan 0.000 0.492 95 V N 1.990 121.912 119.914 0.015 0.000 2.331 95 V HA -0.041 4.079 4.120 -0.000 0.000 0.242 95 V C 1.899 177.944 176.094 -0.082 0.000 1.034 95 V CA 1.009 63.331 62.300 0.037 0.000 1.027 95 V CB -0.400 31.481 31.823 0.098 0.000 0.667 95 V HN 0.323 nan 8.190 nan 0.000 0.457 96 I N 1.726 122.205 120.570 -0.151 0.000 2.194 96 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 96 I C 2.773 178.557 176.117 -0.556 0.000 1.093 96 I CA 2.363 63.391 61.300 -0.452 0.000 1.355 96 I CB -1.678 36.229 38.000 -0.154 0.000 1.046 96 I HN 0.619 nan 8.210 nan 0.000 0.413 97 S N 0.122 115.675 115.700 -0.246 0.000 2.500 97 S HA -0.130 4.340 4.470 -0.000 0.000 0.239 97 S C 1.807 176.314 174.600 -0.156 0.000 0.989 97 S CA 1.319 59.415 58.200 -0.172 0.000 0.951 97 S CB -1.059 62.099 63.200 -0.069 0.000 0.759 97 S HN 0.639 nan 8.310 nan 0.000 0.523 98 T N -1.631 112.827 114.554 -0.160 0.000 3.113 98 T HA 0.099 4.449 4.350 -0.000 0.000 0.256 98 T C 1.081 175.812 174.700 0.052 0.000 1.131 98 T CA 0.433 62.521 62.100 -0.020 0.000 1.074 98 T CB -0.699 68.219 68.868 0.083 0.000 0.944 98 T HN 0.841 nan 8.240 nan 0.000 0.516 99 Y N -0.174 120.141 120.300 0.024 0.000 2.666 99 Y HA 0.658 5.208 4.550 -0.000 0.000 0.260 99 Y C -0.107 175.806 175.900 0.022 0.000 1.089 99 Y CA -1.328 56.786 58.100 0.023 0.000 1.246 99 Y CB 0.024 38.498 38.460 0.024 0.000 1.353 99 Y HN 0.193 nan 8.280 nan 0.000 0.558 100 V N -2.319 117.514 119.914 -0.135 0.000 3.019 100 V HA 0.527 4.647 4.120 -0.000 0.000 0.317 100 V C 0.051 176.117 176.094 -0.046 0.000 1.094 100 V CA -0.530 61.747 62.300 -0.039 0.000 1.000 100 V CB 2.278 34.053 31.823 -0.080 0.000 1.060 100 V HN 0.115 nan 8.190 nan 0.000 0.443 101 D N 1.297 121.686 120.400 -0.018 0.000 2.327 101 D HA 0.433 5.073 4.640 -0.000 0.000 0.205 101 D C 0.621 176.882 176.300 -0.065 0.000 0.989 101 D CA 1.554 55.537 54.000 -0.028 0.000 0.873 101 D CB 1.251 42.063 40.800 0.021 0.000 0.955 101 D HN 0.974 nan 8.370 nan 0.000 0.515 102 A N 0.202 122.991 122.820 -0.052 0.000 2.612 102 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 102 A C -1.605 175.945 177.584 -0.056 0.000 1.075 102 A CA -0.596 51.408 52.037 -0.056 0.000 0.680 102 A CB 1.263 20.246 19.000 -0.029 0.000 1.279 102 A HN 0.004 nan 8.150 nan 0.000 0.411 103 I N 1.171 121.707 120.570 -0.057 0.000 2.447 103 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 103 I C -0.842 175.210 176.117 -0.109 0.000 1.023 103 I CA -0.898 60.357 61.300 -0.075 0.000 1.083 103 I CB 2.080 40.047 38.000 -0.054 0.000 1.245 103 I HN 0.337 nan 8.210 nan 0.000 0.434 104 V N 7.151 126.962 119.914 -0.172 0.000 2.370 104 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 104 V C -0.059 175.825 176.094 -0.350 0.000 1.029 104 V CA -0.357 61.752 62.300 -0.318 0.000 0.870 104 V CB 1.494 33.046 31.823 -0.451 0.000 0.984 104 V HN 0.689 nan 8.190 nan 0.000 0.451 105 M N 5.715 125.098 119.600 -0.362 0.000 2.395 105 M HA 0.672 5.152 4.480 -0.000 0.000 0.307 105 M C -0.866 175.183 176.300 -0.419 0.000 1.091 105 M CA -0.759 54.356 55.300 -0.308 0.000 0.919 105 M CB 2.089 34.641 32.600 -0.080 0.000 1.662 105 M HN 0.681 nan 8.290 nan 0.000 0.440 106 R N 2.567 122.767 120.500 -0.499 0.000 2.561 106 R HA 0.552 4.892 4.340 -0.000 0.000 0.297 106 R C -2.071 174.254 176.300 0.042 0.000 0.969 106 R CA -0.406 55.487 56.100 -0.345 0.000 0.879 106 R CB 1.511 31.394 30.300 -0.695 0.000 1.178 106 R HN 0.895 nan 8.270 nan 0.000 0.445 107 H N 3.935 122.992 119.070 -0.022 0.000 2.930 107 H HA 0.351 4.907 4.556 -0.000 0.000 0.371 107 H C -1.987 173.345 175.328 0.006 0.000 1.169 107 H CA -1.952 54.098 56.048 0.003 0.000 1.157 107 H CB 2.682 32.353 29.762 -0.151 0.000 1.789 107 H HN 0.416 nan 8.280 nan 0.000 0.547 108 P HA -0.095 nan 4.420 nan 0.000 0.221 108 P C -0.370 177.018 177.300 0.146 0.000 1.150 108 P CA 0.901 64.051 63.100 0.083 0.000 0.800 108 P CB 0.614 32.316 31.700 0.003 0.000 0.787 109 Q N 0.717 120.687 119.800 0.283 0.000 2.303 109 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 109 Q C 0.074 176.083 176.000 0.015 0.000 0.941 109 Q CA -0.448 55.427 55.803 0.120 0.000 0.931 109 Q CB 1.323 30.113 28.738 0.087 0.000 1.215 109 Q HN 0.162 nan 8.270 nan 0.000 0.437 110 E N 0.822 121.016 120.200 -0.011 0.000 2.442 110 E HA 0.075 4.425 4.350 -0.000 0.000 0.262 110 E C 0.644 177.192 176.600 -0.087 0.000 1.004 110 E CA 1.122 57.491 56.400 -0.052 0.000 0.928 110 E CB 0.218 29.895 29.700 -0.038 0.000 0.937 110 E HN 0.829 nan 8.360 nan 0.000 0.446 111 G N 2.568 111.302 108.800 -0.110 0.000 2.234 111 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.235 111 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.235 111 G C 0.961 175.753 174.900 -0.179 0.000 0.997 111 G CA 0.482 45.509 45.100 -0.122 0.000 0.623 111 G HN 0.785 nan 8.290 nan 0.000 0.514 112 A N 0.664 123.321 122.820 -0.271 0.000 1.898 112 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 112 A C 2.587 179.976 177.584 -0.326 0.000 1.181 112 A CA 2.705 54.468 52.037 -0.457 0.000 0.620 112 A CB -0.692 17.708 19.000 -1.000 0.000 0.819 112 A HN 0.972 nan 8.150 nan 0.000 0.442 113 S N -0.742 114.821 115.700 -0.229 0.000 2.356 113 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 113 S C 2.134 176.637 174.600 -0.161 0.000 1.032 113 S CA 1.667 59.767 58.200 -0.166 0.000 1.005 113 S CB -0.325 62.800 63.200 -0.125 0.000 0.867 113 S HN 0.597 nan 8.310 nan 0.000 0.449 114 R N 1.208 121.621 120.500 -0.146 0.000 2.091 114 R HA -0.034 4.306 4.340 -0.000 0.000 0.238 114 R C 2.121 178.342 176.300 -0.133 0.000 1.136 114 R CA 1.105 57.121 56.100 -0.139 0.000 0.959 114 R CB -0.902 29.337 30.300 -0.103 0.000 0.856 114 R HN 0.378 nan 8.270 nan 0.000 0.437 115 L N 0.061 121.217 121.223 -0.111 0.000 2.017 115 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 115 L C 2.108 179.003 176.870 0.042 0.000 1.073 115 L CA 2.267 57.092 54.840 -0.026 0.000 0.745 115 L CB -1.022 40.990 42.059 -0.078 0.000 0.894 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 A N -0.295 122.485 122.820 -0.066 0.000 1.892 116 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 116 A C 2.468 180.017 177.584 -0.058 0.000 1.188 116 A CA 2.218 54.232 52.037 -0.038 0.000 0.631 116 A CB -1.336 17.616 19.000 -0.079 0.000 0.822 116 A HN 0.619 nan 8.150 nan 0.000 0.447 117 A N -0.874 121.811 122.820 -0.225 0.000 1.972 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 117 A C 2.058 179.433 177.584 -0.348 0.000 1.169 117 A CA 1.671 53.389 52.037 -0.532 0.000 0.635 117 A CB -0.562 17.949 19.000 -0.814 0.000 0.810 117 A HN 0.686 nan 8.150 nan 0.000 0.446 118 Q N -1.978 117.695 119.800 -0.211 0.000 2.291 118 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 118 Q C 1.065 176.749 176.000 -0.526 0.000 0.976 118 Q CA 1.376 56.976 55.803 -0.338 0.000 0.875 118 Q CB -0.153 28.361 28.738 -0.373 0.000 0.927 118 Q HN 0.806 nan 8.270 nan 0.000 0.450 119 F N -1.276 118.615 119.950 -0.098 0.000 2.717 119 F HA 0.070 4.597 4.527 0.000 0.000 0.297 119 F C 2.181 177.950 175.800 -0.052 0.000 1.113 119 F CA 0.271 58.233 58.000 -0.063 0.000 1.319 119 F CB 0.268 39.232 39.000 -0.061 0.000 1.097 119 F HN -0.036 nan 8.300 nan 0.000 0.595 120 S N -0.422 115.318 115.700 0.066 0.000 2.547 120 S HA 0.251 4.721 4.470 -0.000 0.000 0.235 120 S C 1.724 176.342 174.600 0.031 0.000 0.980 120 S CA 0.489 58.713 58.200 0.039 0.000 0.941 120 S CB -0.958 62.255 63.200 0.021 0.000 0.763 120 S HN 0.573 nan 8.310 nan 0.000 0.532 121 G N 2.957 111.773 108.800 0.027 0.000 2.561 121 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.289 121 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.289 121 G C 0.366 175.269 174.900 0.004 0.000 1.169 121 G CA 0.322 45.429 45.100 0.011 0.000 0.980 121 G HN 0.465 nan 8.290 nan 0.000 0.550 122 N N 0.545 119.218 118.700 -0.046 0.000 2.461 122 N HA 0.185 4.925 4.740 -0.000 0.000 0.188 122 N C 0.574 175.896 175.510 -0.312 0.000 1.134 122 N CA 0.702 53.673 53.050 -0.132 0.000 0.878 122 N CB 0.292 38.743 38.487 -0.061 0.000 0.972 122 N HN 0.434 nan 8.380 nan 0.000 0.456 123 V N 4.166 123.976 119.914 -0.173 0.000 2.408 123 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 123 V C -1.970 174.074 176.094 -0.083 0.000 1.047 123 V CA -1.485 60.704 62.300 -0.186 0.000 0.937 123 V CB 1.154 32.915 31.823 -0.104 0.000 0.999 123 V HN 0.028 nan 8.190 nan 0.000 0.472 124 P HA 0.295 nan 4.420 nan 0.000 0.275 124 P C -0.901 176.460 177.300 0.101 0.000 1.227 124 P CA -0.284 62.789 63.100 -0.044 0.000 0.781 124 P CB 1.163 32.763 31.700 -0.166 0.000 0.906 125 I N 3.201 123.954 120.570 0.304 0.000 2.336 125 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 125 I C 0.202 176.362 176.117 0.071 0.000 0.991 125 I CA -0.880 60.477 61.300 0.095 0.000 1.227 125 I CB 1.344 39.332 38.000 -0.020 0.000 1.366 125 I HN 0.051 nan 8.210 nan 0.000 0.466 126 V N 6.176 126.089 119.914 -0.003 0.000 2.357 126 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 126 V C 0.305 176.351 176.094 -0.080 0.000 1.018 126 V CA -0.830 61.471 62.300 0.003 0.000 0.841 126 V CB 1.558 33.402 31.823 0.036 0.000 0.991 126 V HN 0.689 nan 8.190 nan 0.000 0.437 127 N N 4.089 122.772 118.700 -0.028 0.000 2.420 127 N HA 0.284 5.024 4.740 -0.000 0.000 0.262 127 N C 0.595 176.098 175.510 -0.012 0.000 1.144 127 N CA 0.226 53.241 53.050 -0.059 0.000 0.952 127 N CB 1.712 40.180 38.487 -0.031 0.000 1.081 127 N HN 0.765 nan 8.380 nan 0.000 0.480 128 A N 2.488 125.231 122.820 -0.128 0.000 2.379 128 A HA 0.518 4.838 4.320 -0.000 0.000 0.236 128 A C 0.639 178.332 177.584 0.183 0.000 1.272 128 A CA 0.300 52.358 52.037 0.036 0.000 0.886 128 A CB -0.700 18.102 19.000 -0.330 0.000 0.962 128 A HN 0.889 nan 8.150 nan 0.000 0.504 129 G N -0.514 108.331 108.800 0.074 0.000 2.621 129 G HA2 0.317 4.277 3.960 -0.000 0.000 0.355 129 G HA3 0.317 4.277 3.960 -0.000 0.000 0.355 129 G C -1.922 172.923 174.900 -0.091 0.000 1.509 129 G CA -0.495 44.626 45.100 0.036 0.000 1.000 129 G HN 0.108 nan 8.290 nan 0.000 0.646 130 D N 1.026 121.280 120.400 -0.243 0.000 2.389 130 D HA 0.670 5.310 4.640 -0.000 0.000 0.256 130 D C 0.886 177.123 176.300 -0.105 0.000 1.239 130 D CA 1.649 55.576 54.000 -0.121 0.000 0.925 130 D CB 0.838 41.556 40.800 -0.137 0.000 1.145 130 D HN 1.740 nan 8.370 nan 0.000 0.542 131 G N 2.210 111.013 108.800 0.004 0.000 2.645 131 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.239 131 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.239 131 G C 0.830 175.785 174.900 0.091 0.000 1.331 131 G CA -0.027 45.097 45.100 0.041 0.000 0.890 131 G HN 0.851 nan 8.290 nan 0.000 0.572 132 A N -0.789 122.110 122.820 0.132 0.000 2.218 132 A HA 0.285 4.605 4.320 -0.000 0.000 0.209 132 A C 1.898 179.669 177.584 0.313 0.000 1.168 132 A CA 1.696 53.883 52.037 0.249 0.000 0.804 132 A CB -0.146 18.952 19.000 0.164 0.000 0.834 132 A HN 0.580 nan 8.150 nan 0.000 0.482 133 N N -1.014 117.781 118.700 0.158 0.000 2.516 133 N HA 0.015 4.755 4.740 -0.000 0.000 0.197 133 N C 0.523 176.084 175.510 0.085 0.000 1.064 133 N CA 0.093 53.246 53.050 0.172 0.000 0.866 133 N CB 0.153 38.723 38.487 0.139 0.000 1.255 133 N HN 0.550 nan 8.380 nan 0.000 0.447 134 Q N 1.834 121.541 119.800 -0.155 0.000 2.369 134 Q HA 0.048 4.388 4.340 -0.000 0.000 0.247 134 Q C -1.107 174.627 176.000 -0.444 0.000 1.083 134 Q CA 0.214 55.904 55.803 -0.189 0.000 0.905 134 Q CB -0.038 28.614 28.738 -0.144 0.000 1.305 134 Q HN 0.226 nan 8.270 nan 0.000 0.465 135 H N 5.443 124.568 119.070 0.093 0.000 2.538 135 H HA 0.141 4.697 4.556 -0.000 0.000 0.239 135 H C -2.001 173.401 175.328 0.124 0.000 1.401 135 H CA -1.663 54.454 56.048 0.114 0.000 1.499 135 H CB 1.183 31.021 29.762 0.125 0.000 1.624 135 H HN 0.589 nan 8.280 nan 0.000 0.524 136 P HA -0.182 nan 4.420 nan 0.000 0.216 136 P C 1.641 179.046 177.300 0.176 0.000 1.150 136 P CA 1.632 64.828 63.100 0.159 0.000 0.843 136 P CB 0.017 31.793 31.700 0.127 0.000 0.787 137 T N -3.423 111.255 114.554 0.208 0.000 2.995 137 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 137 T C 2.069 176.853 174.700 0.141 0.000 1.091 137 T CA 0.977 63.172 62.100 0.159 0.000 1.128 137 T CB -0.696 68.254 68.868 0.138 0.000 0.891 137 T HN 0.015 nan 8.240 nan 0.000 0.492 138 Q N 1.640 121.551 119.800 0.184 0.000 2.079 138 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 138 Q C 2.293 178.400 176.000 0.178 0.000 0.974 138 Q CA 2.202 58.109 55.803 0.172 0.000 0.840 138 Q CB -1.035 27.808 28.738 0.175 0.000 0.898 138 Q HN 0.581 nan 8.270 nan 0.000 0.430 139 T N 0.877 115.536 114.554 0.174 0.000 2.746 139 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 139 T C 1.734 176.532 174.700 0.163 0.000 1.039 139 T CA 1.299 63.493 62.100 0.157 0.000 1.142 139 T CB -0.265 68.690 68.868 0.145 0.000 0.866 139 T HN 0.208 nan 8.240 nan 0.000 0.444 140 L N 0.879 122.198 121.223 0.160 0.000 2.046 140 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 140 L C 2.467 179.457 176.870 0.200 0.000 1.077 140 L CA 1.102 56.040 54.840 0.163 0.000 0.747 140 L CB -0.705 41.431 42.059 0.129 0.000 0.896 140 L HN 0.325 nan 8.230 nan 0.000 0.432 141 L N -2.733 118.602 121.223 0.186 0.000 2.141 141 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 141 L C 1.819 178.857 176.870 0.279 0.000 1.094 141 L CA 1.595 56.579 54.840 0.241 0.000 0.763 141 L CB -0.973 41.188 42.059 0.170 0.000 0.908 141 L HN 0.036 nan 8.230 nan 0.000 0.437 142 D N 0.677 121.220 120.400 0.239 0.000 2.097 142 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 142 D C 2.348 178.760 176.300 0.187 0.000 0.989 142 D CA 1.771 55.919 54.000 0.246 0.000 0.827 142 D CB -0.294 40.651 40.800 0.243 0.000 0.966 142 D HN 0.401 nan 8.370 nan 0.000 0.456 143 L N -0.259 121.064 121.223 0.167 0.000 2.017 143 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 143 L C 2.371 179.312 176.870 0.120 0.000 1.073 143 L CA 0.793 55.700 54.840 0.110 0.000 0.745 143 L CB -0.418 41.718 42.059 0.128 0.000 0.894 143 L HN -0.013 nan 8.230 nan 0.000 0.432 144 F N 0.850 120.842 119.950 0.070 0.000 2.126 144 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 144 F C 2.444 178.293 175.800 0.082 0.000 1.096 144 F CA 2.088 60.132 58.000 0.074 0.000 1.255 144 F CB -0.547 38.518 39.000 0.108 0.000 0.997 144 F HN -0.049 nan 8.300 nan 0.000 0.479 145 T N 1.265 115.833 114.554 0.023 0.000 2.821 145 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 145 T C 2.165 176.799 174.700 -0.110 0.000 1.046 145 T CA 1.785 63.872 62.100 -0.022 0.000 1.139 145 T CB -0.397 68.592 68.868 0.201 0.000 0.871 145 T HN 0.272 nan 8.240 nan 0.000 0.454 146 I N 0.891 121.425 120.570 -0.060 0.000 2.179 146 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 146 I C 2.861 178.877 176.117 -0.168 0.000 1.088 146 I CA 1.341 62.582 61.300 -0.098 0.000 1.357 146 I CB -0.377 37.586 38.000 -0.062 0.000 1.051 146 I HN 0.276 nan 8.210 nan 0.000 0.409 147 Q N 0.906 120.593 119.800 -0.188 0.000 2.084 147 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 147 Q C 2.162 178.016 176.000 -0.243 0.000 0.978 147 Q CA 1.982 57.666 55.803 -0.200 0.000 0.844 147 Q CB -0.045 28.601 28.738 -0.154 0.000 0.898 147 Q HN 0.523 nan 8.270 nan 0.000 0.426 148 E N -0.467 119.506 120.200 -0.379 0.000 2.051 148 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 148 E C 1.777 178.218 176.600 -0.265 0.000 0.991 148 E CA 1.908 58.079 56.400 -0.382 0.000 0.799 148 E CB -0.080 29.287 29.700 -0.556 0.000 0.748 148 E HN 0.509 nan 8.360 nan 0.000 0.449 149 T N -2.022 112.358 114.554 -0.291 0.000 3.043 149 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 149 T C 1.625 176.196 174.700 -0.216 0.000 1.094 149 T CA 0.391 62.304 62.100 -0.311 0.000 1.127 149 T CB 0.271 68.850 68.868 -0.482 0.000 0.905 149 T HN 0.059 nan 8.240 nan 0.000 0.490 150 Q N 0.364 120.055 119.800 -0.181 0.000 2.317 150 Q HA 0.332 4.672 4.340 -0.000 0.000 0.220 150 Q C 1.773 177.705 176.000 -0.114 0.000 0.873 150 Q CA 0.686 56.407 55.803 -0.137 0.000 0.936 150 Q CB 0.583 29.245 28.738 -0.127 0.000 1.105 150 Q HN 0.715 nan 8.270 nan 0.000 0.520 151 G N 2.685 111.411 108.800 -0.122 0.000 2.162 151 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 151 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 151 G C 0.192 175.042 174.900 -0.083 0.000 0.976 151 G CA 0.795 45.839 45.100 -0.094 0.000 0.655 151 G HN 0.422 nan 8.290 nan 0.000 0.533 152 R N -2.302 118.134 120.500 -0.107 0.000 2.774 152 R HA 0.583 4.923 4.340 -0.000 0.000 0.279 152 R C -0.359 175.833 176.300 -0.182 0.000 1.022 152 R CA -0.916 55.118 56.100 -0.109 0.000 0.855 152 R CB 0.070 30.328 30.300 -0.071 0.000 1.279 152 R HN 0.211 nan 8.270 nan 0.000 0.485 153 L N -0.122 120.943 121.223 -0.264 0.000 2.858 153 L HA 0.352 4.692 4.340 -0.000 0.000 0.251 153 L C -0.476 176.229 176.870 -0.276 0.000 1.149 153 L CA -0.104 54.452 54.840 -0.473 0.000 0.955 153 L CB 0.436 41.786 42.059 -1.181 0.000 1.289 153 L HN 0.520 nan 8.230 nan 0.000 0.542 154 D N 0.257 120.611 120.400 -0.076 0.000 2.272 154 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 154 D C -0.174 176.126 176.300 -0.000 0.000 0.990 154 D CA -0.522 53.504 54.000 0.043 0.000 0.931 154 D CB 1.306 42.162 40.800 0.095 0.000 1.195 154 D HN -0.033 nan 8.370 nan 0.000 0.477 155 N N -0.056 118.653 118.700 0.016 0.000 2.727 155 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 155 N C -0.862 174.635 175.510 -0.021 0.000 1.048 155 N CA 0.320 53.372 53.050 0.004 0.000 0.714 155 N CB -1.118 37.374 38.487 0.008 0.000 0.959 155 N HN 0.401 nan 8.380 nan 0.000 0.544 156 I N 0.115 120.656 120.570 -0.047 0.000 2.460 156 I HA 0.255 4.425 4.170 -0.000 0.000 0.298 156 I C -0.118 175.962 176.117 -0.062 0.000 0.989 156 I CA -0.788 60.468 61.300 -0.072 0.000 1.173 156 I CB 1.252 39.185 38.000 -0.111 0.000 1.338 156 I HN 0.083 nan 8.210 nan 0.000 0.456 157 N N 7.019 125.698 118.700 -0.037 0.000 2.439 157 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 157 N C -0.958 174.530 175.510 -0.037 0.000 1.003 157 N CA -0.162 52.907 53.050 0.032 0.000 0.942 157 N CB 1.601 40.081 38.487 -0.011 0.000 1.115 157 N HN 0.490 nan 8.380 nan 0.000 0.505 158 I N 1.020 121.597 120.570 0.010 0.000 2.466 158 I HA 0.628 4.798 4.170 -0.000 0.000 0.289 158 I C -0.838 175.374 176.117 0.159 0.000 1.026 158 I CA -0.822 60.482 61.300 0.006 0.000 1.078 158 I CB 1.243 39.204 38.000 -0.065 0.000 1.249 158 I HN 0.417 nan 8.210 nan 0.000 0.429 159 A N 8.195 131.084 122.820 0.114 0.000 2.312 159 A HA 0.819 5.139 4.320 -0.000 0.000 0.326 159 A C -0.745 177.000 177.584 0.268 0.000 1.172 159 A CA -0.627 51.523 52.037 0.189 0.000 0.821 159 A CB 1.058 20.081 19.000 0.040 0.000 1.166 159 A HN 0.791 nan 8.150 nan 0.000 0.493 160 M N 2.607 122.421 119.600 0.357 0.000 2.197 160 M HA 0.435 4.915 4.480 -0.000 0.000 0.301 160 M C -1.354 175.137 176.300 0.318 0.000 0.987 160 M CA -0.429 55.095 55.300 0.375 0.000 0.921 160 M CB 2.074 34.935 32.600 0.435 0.000 1.569 160 M HN 0.374 nan 8.290 nan 0.000 0.431 161 V N 2.357 122.412 119.914 0.233 0.000 2.604 161 V HA 0.980 5.100 4.120 -0.000 0.000 0.305 161 V C 0.429 176.567 176.094 0.074 0.000 1.043 161 V CA 0.018 62.427 62.300 0.182 0.000 0.888 161 V CB 1.371 33.311 31.823 0.195 0.000 0.995 161 V HN 1.127 nan 8.190 nan 0.000 0.429 162 G N 3.989 112.758 108.800 -0.052 0.000 2.545 162 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.211 162 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.211 162 G C -0.707 174.066 174.900 -0.212 0.000 1.167 162 G CA 0.037 45.028 45.100 -0.181 0.000 1.151 162 G HN 0.780 nan 8.290 nan 0.000 0.581 163 D N 1.820 122.150 120.400 -0.117 0.000 2.393 163 D HA 0.480 5.120 4.640 -0.000 0.000 0.232 163 D C 1.536 177.790 176.300 -0.077 0.000 1.192 163 D CA -0.251 53.704 54.000 -0.076 0.000 0.882 163 D CB 0.159 40.963 40.800 0.007 0.000 1.038 163 D HN 0.387 nan 8.370 nan 0.000 0.499 164 L N 3.225 124.384 121.223 -0.106 0.000 2.607 164 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 164 L C 2.117 178.928 176.870 -0.098 0.000 1.123 164 L CA -0.016 54.743 54.840 -0.135 0.000 0.890 164 L CB 0.141 42.101 42.059 -0.165 0.000 1.103 164 L HN 0.289 nan 8.230 nan 0.000 0.468 165 K N 0.159 120.481 120.400 -0.129 0.000 2.168 165 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 165 K C 1.149 177.579 176.600 -0.282 0.000 1.049 165 K CA 0.945 57.081 56.287 -0.251 0.000 0.974 165 K CB 0.219 32.426 32.500 -0.488 0.000 0.792 165 K HN 0.138 nan 8.250 nan 0.000 0.463 166 Y N 0.021 120.357 120.300 0.060 0.000 2.507 166 Y HA 0.319 4.869 4.550 0.000 0.000 0.254 166 Y C 0.687 176.578 175.900 -0.015 0.000 1.171 166 Y CA -0.448 57.691 58.100 0.065 0.000 1.238 166 Y CB 0.836 39.319 38.460 0.038 0.000 1.148 166 Y HN 0.014 nan 8.280 nan 0.000 0.525 167 G N 2.634 111.403 108.800 -0.053 0.000 2.494 167 G HA2 0.077 4.037 3.960 -0.000 0.000 0.297 167 G HA3 0.077 4.037 3.960 -0.000 0.000 0.297 167 G C 1.062 175.787 174.900 -0.291 0.000 0.971 167 G CA -0.519 44.489 45.100 -0.153 0.000 1.378 167 G HN 0.223 nan 8.290 nan 0.000 0.456 168 R N 2.392 122.857 120.500 -0.057 0.000 2.148 168 R HA -0.222 4.118 4.340 -0.000 0.000 0.230 168 R C 2.231 178.533 176.300 0.004 0.000 1.120 168 R CA 2.269 58.390 56.100 0.035 0.000 0.902 168 R CB -2.016 28.368 30.300 0.140 0.000 0.839 168 R HN 0.585 nan 8.270 nan 0.000 0.431 169 T N -0.849 113.732 114.554 0.045 0.000 2.849 169 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 169 T C 2.061 176.742 174.700 -0.031 0.000 1.066 169 T CA 1.459 63.602 62.100 0.072 0.000 1.130 169 T CB -0.502 68.457 68.868 0.151 0.000 0.864 169 T HN 0.151 nan 8.240 nan 0.000 0.481 170 V N 0.988 120.820 119.914 -0.135 0.000 2.591 170 V HA -0.051 4.069 4.120 -0.000 0.000 0.249 170 V C 2.286 178.280 176.094 -0.167 0.000 1.053 170 V CA 1.623 63.796 62.300 -0.211 0.000 1.068 170 V CB -0.585 31.126 31.823 -0.186 0.000 0.689 170 V HN 0.737 nan 8.190 nan 0.000 0.462 171 H N -0.731 118.307 119.070 -0.054 0.000 2.326 171 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 171 H C 2.588 177.899 175.328 -0.029 0.000 1.081 171 H CA 1.539 57.543 56.048 -0.074 0.000 1.334 171 H CB -0.128 29.627 29.762 -0.012 0.000 1.385 171 H HN 0.385 nan 8.280 nan 0.000 0.504 172 S N 0.700 116.477 115.700 0.128 0.000 2.368 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 172 S C 2.068 176.716 174.600 0.081 0.000 1.030 172 S CA 0.954 59.217 58.200 0.106 0.000 0.999 172 S CB -0.243 63.026 63.200 0.115 0.000 0.844 172 S HN 0.167 nan 8.310 nan 0.000 0.459 173 L N 1.823 123.066 121.223 0.033 0.000 2.017 173 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 173 L C 2.286 179.214 176.870 0.096 0.000 1.073 173 L CA 1.936 56.790 54.840 0.023 0.000 0.745 173 L CB -1.540 40.432 42.059 -0.145 0.000 0.894 173 L HN 0.215 nan 8.230 nan 0.000 0.432 174 T N -0.681 113.907 114.554 0.057 0.000 2.684 174 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 174 T C 1.818 176.538 174.700 0.033 0.000 1.036 174 T CA 1.862 63.974 62.100 0.021 0.000 1.148 174 T CB -0.235 68.520 68.868 -0.190 0.000 0.863 174 T HN 0.465 nan 8.240 nan 0.000 0.436 175 Q N 0.406 120.223 119.800 0.029 0.000 2.124 175 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 175 Q C 2.667 178.738 176.000 0.118 0.000 0.977 175 Q CA 1.347 57.181 55.803 0.051 0.000 0.850 175 Q CB -0.279 28.491 28.738 0.054 0.000 0.901 175 Q HN 0.574 nan 8.270 nan 0.000 0.429 176 A N 0.637 123.554 122.820 0.162 0.000 1.872 176 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 176 A C 2.004 179.813 177.584 0.375 0.000 1.187 176 A CA 0.862 53.036 52.037 0.229 0.000 0.614 176 A CB -0.539 18.593 19.000 0.221 0.000 0.826 176 A HN 0.278 nan 8.150 nan 0.000 0.442 177 L N -0.597 120.856 121.223 0.384 0.000 2.201 177 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 177 L C 2.866 180.048 176.870 0.520 0.000 1.105 177 L CA 0.767 55.899 54.840 0.487 0.000 0.775 177 L CB -0.372 41.932 42.059 0.409 0.000 0.913 177 L HN 0.436 nan 8.230 nan 0.000 0.440 178 A N -0.110 122.952 122.820 0.403 0.000 2.172 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 178 A C 2.116 179.793 177.584 0.155 0.000 1.154 178 A CA 1.104 53.311 52.037 0.284 0.000 0.701 178 A CB -0.266 18.817 19.000 0.138 0.000 0.789 178 A HN 0.341 nan 8.150 nan 0.000 0.465 179 K N -1.387 119.068 120.400 0.091 0.000 2.459 179 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 179 K C -0.582 175.791 176.600 -0.379 0.000 1.030 179 K CA 0.065 56.254 56.287 -0.164 0.000 1.026 179 K CB 0.040 32.366 32.500 -0.290 0.000 0.809 179 K HN 0.479 nan 8.250 nan 0.000 0.504 180 F N 0.491 120.489 119.950 0.081 0.000 2.461 180 F HA 0.224 4.751 4.527 -0.000 0.000 0.332 180 F C 0.762 176.595 175.800 0.056 0.000 1.073 180 F CA -1.114 56.922 58.000 0.060 0.000 1.017 180 F CB 0.531 39.563 39.000 0.053 0.000 1.301 180 F HN -0.148 nan 8.300 nan 0.000 0.492 181 N N -0.157 118.681 118.700 0.229 0.000 2.443 181 N HA 0.315 5.055 4.740 -0.000 0.000 0.295 181 N C 0.489 176.062 175.510 0.105 0.000 1.076 181 N CA 0.609 53.736 53.050 0.128 0.000 0.919 181 N CB 1.543 40.086 38.487 0.093 0.000 1.176 181 N HN 0.837 nan 8.380 nan 0.000 0.487 182 G N 1.654 110.498 108.800 0.074 0.000 2.168 182 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 182 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 182 G C -0.157 174.763 174.900 0.033 0.000 0.997 182 G CA -0.082 45.046 45.100 0.048 0.000 0.708 182 G HN 0.660 nan 8.290 nan 0.000 0.520 183 N N 0.037 118.753 118.700 0.027 0.000 2.503 183 N HA 0.442 5.182 4.740 -0.000 0.000 0.267 183 N C -0.163 175.300 175.510 -0.079 0.000 1.214 183 N CA 0.044 53.046 53.050 -0.079 0.000 0.959 183 N CB 0.760 39.126 38.487 -0.201 0.000 1.142 183 N HN 0.588 nan 8.380 nan 0.000 0.455 184 H N 0.484 119.394 119.070 -0.266 0.000 2.658 184 H HA 0.363 4.919 4.556 -0.000 0.000 0.337 184 H C -1.088 174.014 175.328 -0.377 0.000 1.009 184 H CA -0.693 55.211 56.048 -0.239 0.000 1.231 184 H CB 0.504 30.172 29.762 -0.158 0.000 1.508 184 H HN 0.300 nan 8.280 nan 0.000 0.517 185 F N 5.077 125.048 119.950 0.036 0.000 2.420 185 F HA 0.312 4.839 4.527 -0.000 0.000 0.342 185 F C -0.719 174.807 175.800 -0.456 0.000 1.113 185 F CA -0.550 57.310 58.000 -0.233 0.000 1.059 185 F CB 0.880 39.529 39.000 -0.585 0.000 1.128 185 F HN 0.429 nan 8.300 nan 0.000 0.475 186 F N 3.662 123.526 119.950 -0.143 0.000 2.403 186 F HA 0.442 4.969 4.527 -0.000 0.000 0.355 186 F C -0.877 174.929 175.800 0.011 0.000 1.119 186 F CA -0.839 57.152 58.000 -0.015 0.000 1.007 186 F CB 0.745 39.727 39.000 -0.029 0.000 1.194 186 F HN 0.167 nan 8.300 nan 0.000 0.443 187 F N 4.594 124.802 119.950 0.431 0.000 2.385 187 F HA 0.510 5.037 4.527 0.000 0.000 0.360 187 F C 0.005 175.977 175.800 0.287 0.000 1.122 187 F CA -1.420 56.752 58.000 0.286 0.000 1.090 187 F CB 0.905 40.010 39.000 0.176 0.000 1.150 187 F HN 0.226 nan 8.300 nan 0.000 0.472 188 I N 3.820 124.658 120.570 0.447 0.000 2.420 188 I HA 0.719 4.889 4.170 -0.000 0.000 0.282 188 I C -0.355 175.938 176.117 0.293 0.000 1.019 188 I CA -0.425 61.121 61.300 0.409 0.000 1.130 188 I CB 1.010 39.246 38.000 0.394 0.000 1.262 188 I HN 0.694 nan 8.210 nan 0.000 0.454 189 A N 6.968 129.916 122.820 0.214 0.000 2.612 189 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 189 A C -2.944 174.596 177.584 -0.074 0.000 1.075 189 A CA -1.310 50.620 52.037 -0.179 0.000 0.680 189 A CB 1.388 20.311 19.000 -0.128 0.000 1.279 189 A HN 0.331 nan 8.150 nan 0.000 0.411 190 P HA 0.123 nan 4.420 nan 0.000 0.269 190 P C -0.121 177.201 177.300 0.036 0.000 1.211 190 P CA 0.135 63.246 63.100 0.019 0.000 0.781 190 P CB 0.538 32.202 31.700 -0.061 0.000 0.877 191 D N 1.031 121.477 120.400 0.077 0.000 2.144 191 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 191 D C 1.822 178.134 176.300 0.020 0.000 0.984 191 D CA 1.679 55.709 54.000 0.050 0.000 0.834 191 D CB -0.698 40.137 40.800 0.057 0.000 0.955 191 D HN 0.360 nan 8.370 nan 0.000 0.465 192 A N -0.120 122.715 122.820 0.026 0.000 2.172 192 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 192 A C 1.543 179.128 177.584 0.002 0.000 1.154 192 A CA 0.629 52.680 52.037 0.023 0.000 0.701 192 A CB -0.248 18.780 19.000 0.046 0.000 0.789 192 A HN 0.252 nan 8.150 nan 0.000 0.465 193 L N -0.611 120.594 121.223 -0.030 0.000 3.288 193 L HA 0.374 4.714 4.340 -0.000 0.000 0.293 193 L C 0.682 177.489 176.870 -0.104 0.000 1.294 193 L CA -0.494 54.305 54.840 -0.069 0.000 1.006 193 L CB 0.214 42.233 42.059 -0.066 0.000 1.407 193 L HN 0.276 nan 8.230 nan 0.000 0.592 194 A N 0.572 123.338 122.820 -0.090 0.000 2.406 194 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 194 A C 0.171 177.648 177.584 -0.178 0.000 1.082 194 A CA -0.335 51.643 52.037 -0.098 0.000 0.786 194 A CB 0.304 19.268 19.000 -0.059 0.000 1.029 194 A HN 0.317 nan 8.150 nan 0.000 0.495 195 M N 2.070 121.507 119.600 -0.273 0.000 2.252 195 M HA 0.269 4.749 4.480 -0.000 0.000 0.348 195 M C -2.184 173.883 176.300 -0.389 0.000 1.334 195 M CA -1.447 53.586 55.300 -0.445 0.000 1.071 195 M CB -0.143 31.880 32.600 -0.962 0.000 1.763 195 M HN 0.349 nan 8.290 nan 0.000 0.452 196 P HA 0.162 nan 4.420 nan 0.000 0.271 196 P C -0.363 176.706 177.300 -0.385 0.000 1.233 196 P CA -0.021 62.882 63.100 -0.328 0.000 0.789 196 P CB 0.338 31.875 31.700 -0.271 0.000 0.951 197 A N 1.473 124.169 122.820 -0.207 0.000 1.902 197 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 197 A C 2.048 179.523 177.584 -0.182 0.000 1.181 197 A CA 1.945 53.887 52.037 -0.158 0.000 0.623 197 A CB -1.981 16.985 19.000 -0.056 0.000 0.818 197 A HN 0.763 nan 8.150 nan 0.000 0.443 198 Y N -0.996 119.199 120.300 -0.176 0.000 2.333 198 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 198 Y C 1.744 177.531 175.900 -0.188 0.000 1.144 198 Y CA 0.860 58.863 58.100 -0.161 0.000 1.228 198 Y CB -0.437 37.929 38.460 -0.155 0.000 0.985 198 Y HN 0.185 nan 8.280 nan 0.000 0.542 199 I N 0.205 120.156 120.570 -1.032 0.000 2.333 199 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 199 I C 1.980 177.776 176.117 -0.535 0.000 1.106 199 I CA 0.954 61.772 61.300 -0.804 0.000 1.411 199 I CB -0.878 36.577 38.000 -0.909 0.000 1.082 199 I HN 0.339 nan 8.210 nan 0.000 0.420 200 L N 0.270 121.171 121.223 -0.537 0.000 2.131 200 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 200 L C 2.527 179.230 176.870 -0.277 0.000 1.092 200 L CA 1.450 55.954 54.840 -0.560 0.000 0.759 200 L CB -1.185 40.599 42.059 -0.458 0.000 0.903 200 L HN 0.214 nan 8.230 nan 0.000 0.435 201 Q N -0.411 119.279 119.800 -0.184 0.000 2.050 201 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 201 Q C 2.238 178.205 176.000 -0.053 0.000 0.980 201 Q CA 2.143 57.904 55.803 -0.070 0.000 0.840 201 Q CB -0.225 28.493 28.738 -0.034 0.000 0.898 201 Q HN 0.593 nan 8.270 nan 0.000 0.424 202 M N -1.374 118.174 119.600 -0.087 0.000 2.175 202 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 202 M C 1.521 177.797 176.300 -0.040 0.000 1.063 202 M CA 1.673 56.942 55.300 -0.051 0.000 1.119 202 M CB -0.644 31.927 32.600 -0.047 0.000 1.377 202 M HN 0.155 nan 8.290 nan 0.000 0.415 203 L N 0.104 121.275 121.223 -0.086 0.000 2.046 203 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 203 L C 2.508 179.436 176.870 0.096 0.000 1.077 203 L CA 1.645 56.481 54.840 -0.007 0.000 0.747 203 L CB -0.993 41.022 42.059 -0.073 0.000 0.896 203 L HN 0.463 nan 8.230 nan 0.000 0.432 204 E N 0.214 120.480 120.200 0.110 0.000 2.077 204 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 204 E C 2.061 178.699 176.600 0.063 0.000 0.989 204 E CA 1.300 57.779 56.400 0.132 0.000 0.800 204 E CB -0.035 29.742 29.700 0.128 0.000 0.746 204 E HN 0.526 nan 8.360 nan 0.000 0.452 205 E N 0.533 120.755 120.200 0.037 0.000 2.208 205 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 205 E C 1.492 178.106 176.600 0.023 0.000 0.988 205 E CA 0.650 57.064 56.400 0.023 0.000 0.828 205 E CB 0.121 29.829 29.700 0.013 0.000 0.763 205 E HN 0.060 nan 8.360 nan 0.000 0.478 206 K N 0.433 120.852 120.400 0.031 0.000 2.404 206 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 206 K C -0.386 176.240 176.600 0.043 0.000 1.023 206 K CA 0.147 56.455 56.287 0.034 0.000 1.094 206 K CB 0.399 32.924 32.500 0.040 0.000 0.841 206 K HN 0.040 nan 8.250 nan 0.000 0.523 207 E N 0.603 120.831 120.200 0.047 0.000 2.513 207 E HA -0.212 4.138 4.350 -0.000 0.000 0.257 207 E C -0.740 175.889 176.600 0.048 0.000 1.098 207 E CA 0.304 56.726 56.400 0.037 0.000 0.752 207 E CB -1.591 28.120 29.700 0.018 0.000 1.324 207 E HN 0.355 nan 8.360 nan 0.000 0.403 208 I N 1.189 121.815 120.570 0.093 0.000 2.331 208 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 208 I C 0.909 177.105 176.117 0.133 0.000 0.998 208 I CA -0.387 60.993 61.300 0.133 0.000 1.267 208 I CB 1.116 39.248 38.000 0.220 0.000 1.386 208 I HN 0.091 nan 8.210 nan 0.000 0.476 209 E N 6.909 127.107 120.200 -0.004 0.000 2.344 209 E HA 0.170 4.520 4.350 -0.000 0.000 0.270 209 E C -1.587 174.914 176.600 -0.165 0.000 1.021 209 E CA -0.160 56.103 56.400 -0.230 0.000 0.887 209 E CB 0.708 30.093 29.700 -0.526 0.000 0.997 209 E HN 0.480 nan 8.360 nan 0.000 0.429 210 Y N 0.474 120.605 120.300 -0.282 0.000 2.588 210 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 210 Y C -1.154 174.618 175.900 -0.213 0.000 1.065 210 Y CA -1.070 56.889 58.100 -0.234 0.000 1.038 210 Y CB 1.324 39.736 38.460 -0.080 0.000 1.297 210 Y HN 0.363 nan 8.280 nan 0.000 0.467 211 S N 1.956 117.603 115.700 -0.087 0.000 2.537 211 S HA 0.751 5.221 4.470 -0.000 0.000 0.270 211 S C -2.067 172.550 174.600 0.027 0.000 1.142 211 S CA -0.824 57.317 58.200 -0.098 0.000 0.870 211 S CB 1.830 65.005 63.200 -0.041 0.000 1.112 211 S HN 0.650 nan 8.310 nan 0.000 0.466 212 L N 2.946 124.106 121.223 -0.107 0.000 2.325 212 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 212 L C -0.000 176.662 176.870 -0.347 0.000 1.023 212 L CA -0.066 54.776 54.840 0.004 0.000 0.811 212 L CB 0.936 43.065 42.059 0.117 0.000 1.249 212 L HN 0.806 nan 8.230 nan 0.000 0.431 213 H N 1.239 120.437 119.070 0.214 0.000 2.894 213 H HA 0.274 4.830 4.556 -0.000 0.000 0.367 213 H C -0.159 175.279 175.328 0.183 0.000 1.144 213 H CA -0.482 55.671 56.048 0.176 0.000 1.180 213 H CB 2.030 31.900 29.762 0.181 0.000 1.758 213 H HN 0.618 nan 8.280 nan 0.000 0.541 214 E N 1.050 121.388 120.200 0.230 0.000 2.208 214 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 214 E C 0.222 176.877 176.600 0.092 0.000 0.988 214 E CA 0.787 57.287 56.400 0.167 0.000 0.828 214 E CB 0.402 30.155 29.700 0.087 0.000 0.763 214 E HN 0.544 nan 8.360 nan 0.000 0.478 215 S N -1.623 114.133 115.700 0.094 0.000 2.615 215 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 215 S C 0.460 175.077 174.600 0.027 0.000 1.161 215 S CA -0.864 57.333 58.200 -0.006 0.000 0.817 215 S CB 0.798 63.918 63.200 -0.133 0.000 1.131 215 S HN 0.009 nan 8.310 nan 0.000 0.467 216 L N 1.183 122.403 121.223 -0.004 0.000 2.017 216 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 216 L C 2.679 179.497 176.870 -0.085 0.000 1.073 216 L CA 1.856 56.673 54.840 -0.038 0.000 0.745 216 L CB -0.818 41.224 42.059 -0.029 0.000 0.894 216 L HN 0.860 nan 8.230 nan 0.000 0.432 217 E N 0.217 120.374 120.200 -0.072 0.000 2.132 217 E HA -0.358 3.992 4.350 -0.000 0.000 0.218 217 E C 1.883 178.430 176.600 -0.087 0.000 1.058 217 E CA 2.280 58.635 56.400 -0.074 0.000 0.882 217 E CB -0.371 29.296 29.700 -0.056 0.000 0.774 217 E HN 0.669 nan 8.360 nan 0.000 0.467 218 E N 0.681 120.838 120.200 -0.071 0.000 2.265 218 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 218 E C 1.899 178.412 176.600 -0.146 0.000 0.996 218 E CA 1.651 58.008 56.400 -0.071 0.000 0.832 218 E CB -0.019 29.678 29.700 -0.005 0.000 0.756 218 E HN 0.373 nan 8.360 nan 0.000 0.491 219 V N -2.579 117.191 119.914 -0.239 0.000 3.528 219 V HA 0.188 4.308 4.120 -0.000 0.000 0.294 219 V C 1.886 177.746 176.094 -0.391 0.000 1.404 219 V CA -0.195 61.877 62.300 -0.380 0.000 1.065 219 V CB 0.490 31.931 31.823 -0.636 0.000 0.904 219 V HN 0.075 nan 8.190 nan 0.000 0.435 220 V N 1.462 121.210 119.914 -0.277 0.000 2.324 220 V HA -0.137 3.982 4.120 -0.000 0.000 0.250 220 V C 0.389 176.323 176.094 -0.266 0.000 1.060 220 V CA 3.152 65.293 62.300 -0.266 0.000 1.042 220 V CB -1.549 30.149 31.823 -0.209 0.000 0.650 220 V HN 0.522 nan 8.190 nan 0.000 0.450 221 P HA -0.144 nan 4.420 nan 0.000 0.221 221 P C 1.375 178.556 177.300 -0.199 0.000 1.145 221 P CA 1.280 64.272 63.100 -0.180 0.000 0.795 221 P CB -0.041 31.580 31.700 -0.131 0.000 0.775 222 E N -1.156 118.876 120.200 -0.280 0.000 2.385 222 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 222 E C 0.472 176.856 176.600 -0.359 0.000 1.013 222 E CA -0.037 56.181 56.400 -0.303 0.000 0.866 222 E CB -0.050 29.422 29.700 -0.380 0.000 0.832 222 E HN 0.296 nan 8.360 nan 0.000 0.500 223 L N 1.899 122.882 121.223 -0.400 0.000 2.349 223 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 223 L C 0.834 177.579 176.870 -0.209 0.000 1.115 223 L CA -0.334 54.293 54.840 -0.355 0.000 0.820 223 L CB 0.706 42.553 42.059 -0.353 0.000 1.135 223 L HN -0.065 nan 8.230 nan 0.000 0.445 224 D N 1.848 122.152 120.400 -0.159 0.000 2.323 224 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 224 D C 0.321 176.568 176.300 -0.088 0.000 0.973 224 D CA 1.000 54.934 54.000 -0.110 0.000 0.890 224 D CB 1.037 41.782 40.800 -0.093 0.000 1.011 224 D HN 0.144 nan 8.370 nan 0.000 0.499 225 I N 1.453 121.978 120.570 -0.074 0.000 2.533 225 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 225 I C -0.939 175.182 176.117 0.006 0.000 1.056 225 I CA -0.881 60.411 61.300 -0.013 0.000 1.057 225 I CB 2.520 40.536 38.000 0.027 0.000 1.240 225 I HN -0.183 nan 8.210 nan 0.000 0.423 226 L N 7.894 129.139 121.223 0.037 0.000 2.318 226 L HA 0.425 4.765 4.340 -0.000 0.000 0.277 226 L C -1.501 175.447 176.870 0.130 0.000 1.008 226 L CA -0.381 54.492 54.840 0.055 0.000 0.846 226 L CB 0.965 43.025 42.059 0.001 0.000 1.220 226 L HN 0.441 nan 8.230 nan 0.000 0.423 227 Y N 6.168 126.504 120.300 0.060 0.000 2.454 227 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 227 Y C -0.379 175.541 175.900 0.033 0.000 0.970 227 Y CA -0.703 57.435 58.100 0.063 0.000 1.204 227 Y CB 0.779 39.289 38.460 0.083 0.000 1.122 227 Y HN 0.479 nan 8.280 nan 0.000 0.514 228 M N 5.613 125.100 119.600 -0.188 0.000 2.144 228 M HA 0.210 4.690 4.480 -0.000 0.000 0.356 228 M C 0.299 176.337 176.300 -0.438 0.000 1.217 228 M CA -0.271 54.936 55.300 -0.155 0.000 1.087 228 M CB 0.909 33.485 32.600 -0.040 0.000 1.609 228 M HN 0.690 nan 8.290 nan 0.000 0.467 229 T N 1.090 115.515 114.554 -0.215 0.000 2.902 229 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 229 T C 0.421 174.957 174.700 -0.273 0.000 0.992 229 T CA -0.857 61.102 62.100 -0.235 0.000 1.015 229 T CB 2.061 70.901 68.868 -0.047 0.000 1.044 229 T HN 0.679 nan 8.240 nan 0.000 0.520 248 F N 2.133 122.103 119.950 0.034 0.000 2.735 248 F HA 0.467 4.994 4.527 -0.000 0.000 0.304 248 F C 0.323 176.140 175.800 0.028 0.000 1.119 248 F CA -0.235 57.787 58.000 0.036 0.000 1.280 248 F CB 0.625 39.654 39.000 0.047 0.000 0.994 248 F HN 0.349 nan 8.300 nan 0.000 0.520 249 I N 1.914 122.567 120.570 0.139 0.000 2.556 249 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 249 I C -0.209 175.940 176.117 0.054 0.000 1.114 249 I CA -0.488 60.864 61.300 0.087 0.000 1.418 249 I CB 0.827 38.861 38.000 0.056 0.000 1.394 249 I HN -0.018 nan 8.210 nan 0.000 0.552 250 L N 8.557 129.808 121.223 0.046 0.000 2.292 250 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 250 L C 0.016 176.899 176.870 0.022 0.000 1.065 250 L CA 0.144 55.002 54.840 0.030 0.000 0.806 250 L CB 0.402 42.481 42.059 0.033 0.000 1.175 250 L HN 0.646 nan 8.230 nan 0.000 0.431 251 R N 1.768 122.279 120.500 0.018 0.000 2.867 251 R HA 0.489 4.829 4.340 -0.000 0.000 0.268 251 R C 0.569 176.887 176.300 0.030 0.000 1.014 251 R CA -0.026 56.088 56.100 0.024 0.000 0.946 251 R CB 1.106 31.416 30.300 0.016 0.000 1.208 251 R HN 0.664 nan 8.270 nan 0.000 0.477 252 S N 0.896 116.623 115.700 0.046 0.000 2.383 252 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 252 S C 1.457 176.080 174.600 0.038 0.000 1.030 252 S CA 1.668 59.905 58.200 0.061 0.000 1.002 252 S CB -0.463 62.781 63.200 0.073 0.000 0.829 252 S HN 0.652 nan 8.310 nan 0.000 0.467 253 S N 2.208 117.921 115.700 0.021 0.000 2.400 253 S HA -0.093 4.377 4.470 -0.000 0.000 0.232 253 S C 1.267 175.860 174.600 -0.012 0.000 1.025 253 S CA 1.292 59.496 58.200 0.007 0.000 0.993 253 S CB -0.515 62.686 63.200 0.002 0.000 0.808 253 S HN 0.587 nan 8.310 nan 0.000 0.478 254 D N 0.959 121.348 120.400 -0.019 0.000 2.371 254 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 254 D C 0.989 177.242 176.300 -0.077 0.000 0.986 254 D CA 0.528 54.502 54.000 -0.043 0.000 0.899 254 D CB 0.003 40.781 40.800 -0.038 0.000 0.902 254 D HN 0.376 nan 8.370 nan 0.000 0.530 255 L N 0.699 121.877 121.223 -0.076 0.000 2.769 255 L HA 0.086 4.426 4.340 -0.000 0.000 0.240 255 L C 0.659 177.435 176.870 -0.157 0.000 1.163 255 L CA -0.105 54.631 54.840 -0.172 0.000 0.962 255 L CB 0.192 42.142 42.059 -0.181 0.000 1.258 255 L HN -0.094 nan 8.230 nan 0.000 0.513 256 T N -2.072 112.438 114.554 -0.073 0.000 2.901 256 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 256 T C 1.308 175.962 174.700 -0.078 0.000 1.012 256 T CA 0.343 62.418 62.100 -0.042 0.000 1.135 256 T CB 1.431 70.287 68.868 -0.019 0.000 0.936 256 T HN 0.410 nan 8.240 nan 0.000 0.539 257 G N 1.322 110.086 108.800 -0.061 0.000 2.159 257 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.256 257 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.256 257 G C 0.367 175.194 174.900 -0.123 0.000 0.977 257 G CA -0.011 45.044 45.100 -0.075 0.000 0.652 257 G HN 1.505 nan 8.290 nan 0.000 0.531 258 A N -0.016 122.686 122.820 -0.197 0.000 2.448 258 A HA 0.641 4.961 4.320 -0.000 0.000 0.239 258 A C 0.926 178.422 177.584 -0.147 0.000 1.080 258 A CA 0.270 52.128 52.037 -0.298 0.000 0.779 258 A CB 0.243 18.793 19.000 -0.749 0.000 1.026 258 A HN 0.569 nan 8.150 nan 0.000 0.499 259 R N 0.476 120.895 120.500 -0.135 0.000 2.543 259 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 259 R C -0.132 176.194 176.300 0.043 0.000 1.074 259 R CA -0.462 55.606 56.100 -0.053 0.000 1.076 259 R CB 0.387 30.642 30.300 -0.076 0.000 0.993 259 R HN 0.736 nan 8.270 nan 0.000 0.459 260 D N 1.466 121.906 120.400 0.067 0.000 2.221 260 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 260 D C 1.229 177.580 176.300 0.086 0.000 0.982 260 D CA 1.341 55.405 54.000 0.108 0.000 0.857 260 D CB 0.002 40.825 40.800 0.037 0.000 0.934 260 D HN 0.586 nan 8.370 nan 0.000 0.475 261 N N 0.688 119.404 118.700 0.028 0.000 2.398 261 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 261 N C 0.729 176.234 175.510 -0.008 0.000 1.122 261 N CA -0.241 52.801 53.050 -0.013 0.000 0.866 261 N CB 0.083 38.541 38.487 -0.048 0.000 0.970 261 N HN 0.144 nan 8.380 nan 0.000 0.462 262 L N 1.949 123.199 121.223 0.045 0.000 2.513 262 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 262 L C -0.304 176.612 176.870 0.077 0.000 1.187 262 L CA 0.511 55.359 54.840 0.012 0.000 0.895 262 L CB 0.356 42.353 42.059 -0.103 0.000 1.147 262 L HN -0.069 nan 8.230 nan 0.000 0.483 263 K N 4.782 125.177 120.400 -0.008 0.000 2.292 263 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 263 K C -1.237 175.399 176.600 0.059 0.000 0.940 263 K CA -0.671 55.617 56.287 0.001 0.000 0.811 263 K CB 2.052 34.454 32.500 -0.163 0.000 1.120 263 K HN 0.398 nan 8.250 nan 0.000 0.428 264 V N 4.897 124.885 119.914 0.124 0.000 2.383 264 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 264 V C 0.260 176.482 176.094 0.214 0.000 1.036 264 V CA -0.695 61.700 62.300 0.158 0.000 0.889 264 V CB 0.761 32.716 31.823 0.220 0.000 0.985 264 V HN 0.499 nan 8.190 nan 0.000 0.459 265 L N 4.471 125.776 121.223 0.137 0.000 2.313 265 L HA 0.750 5.090 4.340 -0.000 0.000 0.268 265 L C -0.531 176.260 176.870 -0.132 0.000 1.010 265 L CA -0.774 54.107 54.840 0.068 0.000 0.814 265 L CB 1.995 44.085 42.059 0.052 0.000 1.304 265 L HN 0.615 nan 8.230 nan 0.000 0.441 266 H N 2.074 120.969 119.070 -0.292 0.000 3.137 266 H HA 0.167 4.723 4.556 -0.000 0.000 0.336 266 H C -2.547 172.632 175.328 -0.250 0.000 1.055 266 H CA -1.074 54.736 56.048 -0.397 0.000 1.349 266 H CB 3.076 32.630 29.762 -0.345 0.000 1.939 266 H HN 0.253 nan 8.280 nan 0.000 0.487 267 P HA 0.015 nan 4.420 nan 0.000 0.226 267 P C -0.048 177.365 177.300 0.188 0.000 1.153 267 P CA 0.409 63.561 63.100 0.085 0.000 0.777 267 P CB 1.039 32.786 31.700 0.078 0.000 0.794 268 L N -2.426 119.040 121.223 0.404 0.000 0.585 268 L HA -0.086 4.253 4.340 -0.000 0.000 0.356 268 L C -2.357 174.591 176.870 0.130 0.000 1.004 268 L CA -0.880 54.063 54.840 0.171 0.000 1.223 268 L CB -1.730 40.384 42.059 0.092 0.000 0.012 268 L HN 0.064 nan 8.230 nan 0.000 0.091 269 P HA 0.366 nan 4.420 nan 0.000 0.276 269 P C -1.292 175.952 177.300 -0.094 0.000 1.244 269 P CA -0.585 62.513 63.100 -0.004 0.000 0.801 269 P CB 0.989 32.696 31.700 0.013 0.000 1.006 270 R N 1.164 121.469 120.500 -0.326 0.000 2.598 270 R HA 0.582 4.922 4.340 -0.000 0.000 0.279 270 R C 0.272 176.475 176.300 -0.162 0.000 0.984 270 R CA -0.649 55.199 56.100 -0.419 0.000 0.999 270 R CB 0.680 30.519 30.300 -0.768 0.000 1.114 270 R HN 0.171 nan 8.270 nan 0.000 0.493 271 I N 0.103 120.620 120.570 -0.087 0.000 4.716 271 I HA 0.135 4.305 4.170 -0.000 0.000 0.240 271 I C 0.555 176.647 176.117 -0.040 0.000 1.006 271 I CA 0.169 61.444 61.300 -0.040 0.000 1.875 271 I CB -0.521 37.475 38.000 -0.006 0.000 1.537 271 I HN 0.645 nan 8.210 nan 0.000 0.461 272 D N 0.847 121.239 120.400 -0.013 0.000 2.407 272 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 272 D C 1.747 178.048 176.300 0.001 0.000 1.083 272 D CA 0.202 54.200 54.000 -0.004 0.000 0.844 272 D CB 0.263 41.072 40.800 0.015 0.000 0.967 272 D HN 0.424 nan 8.370 nan 0.000 0.506 273 E N 0.780 120.986 120.200 0.009 0.000 2.347 273 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 273 E C 0.564 177.167 176.600 0.006 0.000 1.008 273 E CA 0.498 56.922 56.400 0.040 0.000 0.852 273 E CB 0.419 30.176 29.700 0.094 0.000 0.783 273 E HN 0.284 nan 8.360 nan 0.000 0.505 274 I N 2.662 123.186 120.570 -0.076 0.000 2.439 274 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 274 I C -0.043 176.022 176.117 -0.087 0.000 1.021 274 I CA -0.855 60.378 61.300 -0.111 0.000 1.091 274 I CB 1.944 39.765 38.000 -0.299 0.000 1.242 274 I HN -0.114 nan 8.210 nan 0.000 0.439 275 T N 0.123 114.663 114.554 -0.023 0.000 2.860 275 T HA 0.051 4.401 4.350 -0.000 0.000 0.299 275 T C 1.449 176.161 174.700 0.021 0.000 1.045 275 T CA -0.061 62.039 62.100 -0.000 0.000 1.071 275 T CB 1.127 70.004 68.868 0.016 0.000 0.985 275 T HN 0.781 nan 8.240 nan 0.000 0.537 276 T N -1.263 113.312 114.554 0.035 0.000 2.929 276 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 276 T C 1.365 176.117 174.700 0.087 0.000 1.085 276 T CA 1.227 63.370 62.100 0.072 0.000 1.125 276 T CB -0.743 68.165 68.868 0.066 0.000 0.874 276 T HN 0.810 nan 8.240 nan 0.000 0.494 277 D N 1.557 121.996 120.400 0.066 0.000 2.309 277 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 277 D C 1.823 178.176 176.300 0.089 0.000 0.968 277 D CA 0.434 54.474 54.000 0.066 0.000 0.882 277 D CB -0.835 39.995 40.800 0.049 0.000 0.918 277 D HN 0.442 nan 8.370 nan 0.000 0.503 278 V N 1.007 120.988 119.914 0.112 0.000 2.667 278 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 278 V C 1.619 177.818 176.094 0.175 0.000 1.065 278 V CA 1.641 64.034 62.300 0.154 0.000 1.083 278 V CB -0.483 31.448 31.823 0.180 0.000 0.692 278 V HN 0.062 nan 8.190 nan 0.000 0.468 279 D N 0.388 120.905 120.400 0.196 0.000 2.182 279 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 279 D C 1.931 178.282 176.300 0.085 0.000 0.986 279 D CA 1.101 55.213 54.000 0.187 0.000 0.847 279 D CB -0.136 40.821 40.800 0.261 0.000 0.942 279 D HN 0.338 nan 8.370 nan 0.000 0.467 280 K N 0.620 121.062 120.400 0.070 0.000 2.387 280 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 280 K C 0.669 177.268 176.600 -0.003 0.000 1.022 280 K CA 0.033 56.338 56.287 0.029 0.000 1.128 280 K CB 0.497 33.015 32.500 0.030 0.000 0.853 280 K HN 0.287 nan 8.250 nan 0.000 0.523 281 T N -0.650 113.910 114.554 0.010 0.000 2.828 281 T HA 0.192 4.542 4.350 -0.000 0.000 0.290 281 T C -1.694 172.897 174.700 -0.182 0.000 1.019 281 T CA -1.343 60.729 62.100 -0.045 0.000 1.031 281 T CB 1.216 70.145 68.868 0.101 0.000 1.001 281 T HN -0.171 nan 8.240 nan 0.000 0.531 282 P HA 0.030 nan 4.420 nan 0.000 0.233 282 P C 0.482 177.524 177.300 -0.429 0.000 1.167 282 P CA 0.772 63.589 63.100 -0.472 0.000 0.770 282 P CB -0.220 31.103 31.700 -0.628 0.000 0.837 283 Y N 0.115 120.410 120.300 -0.009 0.000 2.517 283 Y HA 0.327 4.877 4.550 -0.000 0.000 0.281 283 Y C 1.590 177.485 175.900 -0.008 0.000 1.125 283 Y CA -0.583 57.509 58.100 -0.013 0.000 1.283 283 Y CB -1.218 37.236 38.460 -0.010 0.000 1.042 283 Y HN -0.159 nan 8.280 nan 0.000 0.547 284 A N 0.000 122.851 122.820 0.051 0.000 2.492 284 A HA 0.123 4.443 4.320 -0.000 0.000 0.254 284 A C -0.482 176.972 177.584 -0.217 0.000 1.091 284 A CA 0.350 52.273 52.037 -0.190 0.000 0.768 284 A CB -0.394 18.400 19.000 -0.343 0.000 1.028 284 A HN 0.536 nan 8.150 nan 0.000 0.498 285 Y N 2.204 122.215 120.300 -0.482 0.000 2.830 285 Y HA 0.183 4.733 4.550 -0.000 0.000 0.255 285 Y C 0.791 176.529 175.900 -0.269 0.000 1.130 285 Y CA -0.435 57.483 58.100 -0.303 0.000 1.217 285 Y CB -0.143 38.251 38.460 -0.111 0.000 1.296 285 Y HN 0.837 nan 8.280 nan 0.000 0.571 286 Y N -2.844 117.362 120.300 -0.156 0.000 2.242 286 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 286 Y C 1.445 177.202 175.900 -0.237 0.000 1.137 286 Y CA 1.022 58.975 58.100 -0.245 0.000 1.181 286 Y CB -1.244 36.989 38.460 -0.378 0.000 0.989 286 Y HN 0.002 nan 8.280 nan 0.000 0.527 287 F N 0.714 120.600 119.950 -0.107 0.000 2.163 287 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 287 F C 2.305 177.998 175.800 -0.178 0.000 1.094 287 F CA 0.852 58.799 58.000 -0.087 0.000 1.290 287 F CB -1.135 37.806 39.000 -0.098 0.000 1.017 287 F HN 0.014 nan 8.300 nan 0.000 0.483 288 Q N 0.255 119.911 119.800 -0.240 0.000 2.124 288 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 288 Q C 2.233 178.104 176.000 -0.215 0.000 0.977 288 Q CA 1.723 57.265 55.803 -0.435 0.000 0.850 288 Q CB -0.594 27.380 28.738 -1.274 0.000 0.901 288 Q HN 0.532 nan 8.270 nan 0.000 0.429 289 Q N 0.034 119.757 119.800 -0.129 0.000 2.061 289 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 289 Q C 1.939 178.015 176.000 0.127 0.000 0.984 289 Q CA 1.638 57.514 55.803 0.121 0.000 0.846 289 Q CB -0.232 28.612 28.738 0.177 0.000 0.902 289 Q HN 0.420 nan 8.270 nan 0.000 0.421 290 A N 0.574 123.455 122.820 0.101 0.000 1.902 290 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 290 A C 2.327 179.942 177.584 0.052 0.000 1.181 290 A CA 1.627 53.722 52.037 0.097 0.000 0.623 290 A CB -1.401 17.678 19.000 0.132 0.000 0.818 290 A HN 0.627 nan 8.150 nan 0.000 0.443 291 G N -0.051 108.775 108.800 0.045 0.000 2.450 291 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 291 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 291 G C 1.317 176.229 174.900 0.021 0.000 1.130 291 G CA 1.111 46.217 45.100 0.010 0.000 0.760 291 G HN 0.530 nan 8.290 nan 0.000 0.557 292 N N 1.083 119.890 118.700 0.178 0.000 2.453 292 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 292 N C 2.294 177.886 175.510 0.136 0.000 1.041 292 N CA 0.953 54.228 53.050 0.377 0.000 0.900 292 N CB -0.523 38.316 38.487 0.588 0.000 0.961 292 N HN 0.315 nan 8.380 nan 0.000 0.443 293 G N 1.615 110.425 108.800 0.017 0.000 2.469 293 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 293 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 293 G C 1.449 176.202 174.900 -0.245 0.000 1.136 293 G CA 0.315 45.362 45.100 -0.088 0.000 0.759 293 G HN 0.198 nan 8.290 nan 0.000 0.562 294 I N 0.514 120.860 120.570 -0.372 0.000 2.208 294 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 294 I C 2.481 178.276 176.117 -0.537 0.000 1.097 294 I CA 0.966 61.945 61.300 -0.535 0.000 1.363 294 I CB -1.224 36.296 38.000 -0.800 0.000 1.051 294 I HN 0.111 nan 8.210 nan 0.000 0.413 295 F N 1.029 120.893 119.950 -0.143 0.000 2.234 295 F HA 0.043 4.570 4.527 0.000 0.000 0.296 295 F C 2.617 178.219 175.800 -0.329 0.000 1.089 295 F CA 0.869 58.718 58.000 -0.250 0.000 1.343 295 F CB -1.358 37.439 39.000 -0.337 0.000 1.040 295 F HN -0.016 nan 8.300 nan 0.000 0.498 296 A N 0.473 123.172 122.820 -0.203 0.000 1.902 296 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 296 A C 2.314 179.831 177.584 -0.112 0.000 1.181 296 A CA 1.597 53.532 52.037 -0.169 0.000 0.623 296 A CB -0.633 18.325 19.000 -0.070 0.000 0.818 296 A HN 0.302 nan 8.150 nan 0.000 0.443 297 R N -0.811 119.584 120.500 -0.175 0.000 2.093 297 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 297 R C 2.485 178.745 176.300 -0.067 0.000 1.101 297 R CA 1.328 57.313 56.100 -0.191 0.000 0.979 297 R CB -0.260 29.718 30.300 -0.536 0.000 0.877 297 R HN 0.661 nan 8.270 nan 0.000 0.441 298 Q N 0.106 119.860 119.800 -0.076 0.000 2.084 298 Q HA -0.121 4.218 4.340 -0.000 0.000 0.202 298 Q C 2.239 178.250 176.000 0.019 0.000 0.978 298 Q CA 1.576 57.374 55.803 -0.009 0.000 0.844 298 Q CB -0.150 28.595 28.738 0.011 0.000 0.898 298 Q HN 0.356 nan 8.270 nan 0.000 0.426 299 A N 0.776 123.596 122.820 -0.000 0.000 1.883 299 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 299 A C 2.027 179.634 177.584 0.038 0.000 1.186 299 A CA 1.250 53.294 52.037 0.011 0.000 0.624 299 A CB -0.648 18.335 19.000 -0.029 0.000 0.822 299 A HN 0.302 nan 8.150 nan 0.000 0.444 300 L N -0.356 120.894 121.223 0.045 0.000 2.017 300 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 300 L C 2.443 179.369 176.870 0.093 0.000 1.073 300 L CA 1.563 56.450 54.840 0.078 0.000 0.745 300 L CB -0.564 41.556 42.059 0.102 0.000 0.894 300 L HN 0.422 nan 8.230 nan 0.000 0.432 301 L N -1.250 120.033 121.223 0.100 0.000 2.046 301 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 301 L C 2.618 179.542 176.870 0.090 0.000 1.077 301 L CA 1.225 56.125 54.840 0.101 0.000 0.747 301 L CB -0.882 41.239 42.059 0.104 0.000 0.896 301 L HN 0.333 nan 8.230 nan 0.000 0.432 302 A N 0.201 123.068 122.820 0.078 0.000 1.877 302 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 302 A C 2.236 179.878 177.584 0.096 0.000 1.186 302 A CA 1.548 53.631 52.037 0.078 0.000 0.620 302 A CB -0.750 18.285 19.000 0.059 0.000 0.822 302 A HN 0.346 nan 8.150 nan 0.000 0.443 303 L N -0.011 121.266 121.223 0.091 0.000 2.056 303 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 303 L C 2.612 179.572 176.870 0.151 0.000 1.078 303 L CA 1.431 56.335 54.840 0.106 0.000 0.749 303 L CB -0.523 41.587 42.059 0.085 0.000 0.901 303 L HN 0.459 nan 8.230 nan 0.000 0.433 304 V N -3.142 116.848 119.914 0.126 0.000 2.809 304 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 304 V C 1.832 178.027 176.094 0.167 0.000 1.080 304 V CA 1.236 63.603 62.300 0.112 0.000 1.102 304 V CB -0.286 31.567 31.823 0.051 0.000 0.705 304 V HN 0.377 nan 8.190 nan 0.000 0.475 305 L N -0.159 121.187 121.223 0.206 0.000 2.556 305 L HA 0.384 4.724 4.340 -0.000 0.000 0.226 305 L C 0.154 177.242 176.870 0.363 0.000 1.089 305 L CA 0.059 55.056 54.840 0.262 0.000 0.864 305 L CB 0.045 42.201 42.059 0.161 0.000 1.067 305 L HN 0.345 nan 8.230 nan 0.000 0.477 306 N N 0.172 119.040 118.700 0.279 0.000 2.417 306 N HA 0.312 5.052 4.740 -0.000 0.000 0.274 306 N C 0.695 176.204 175.510 -0.001 0.000 0.987 306 N CA 0.089 53.224 53.050 0.141 0.000 0.912 306 N CB 2.024 40.551 38.487 0.067 0.000 1.177 306 N HN -0.078 nan 8.380 nan 0.000 0.490 307 A N 1.875 124.443 122.820 -0.421 0.000 1.908 307 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 307 A C 0.894 178.293 177.584 -0.309 0.000 1.181 307 A CA 1.420 52.976 52.037 -0.802 0.000 0.627 307 A CB -0.296 18.101 19.000 -1.005 0.000 0.818 307 A HN 0.710 nan 8.150 nan 0.000 0.445 308 E N -0.527 119.560 120.200 -0.188 0.000 2.222 308 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 308 E C -0.689 175.883 176.600 -0.046 0.000 0.963 308 E CA -0.691 55.650 56.400 -0.098 0.000 0.837 308 E CB 1.562 31.213 29.700 -0.082 0.000 1.183 308 E HN 0.498 nan 8.360 nan 0.000 0.403 309 L N 0.000 121.209 121.223 -0.023 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 309 L CB 0.000 42.068 42.059 0.015 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502