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 2xrx_1_G DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.501 175.510 -0.015 0.000 1.280 18 N CA 0.000 53.077 53.050 0.046 0.000 0.885 18 N CB 0.000 38.517 38.487 0.050 0.000 1.341 19 W N 1.761 123.059 121.300 -0.004 0.000 2.331 19 W HA 0.271 4.930 4.660 -0.002 0.000 0.306 19 W C 1.150 177.652 176.519 -0.028 0.000 1.162 19 W CA -0.105 57.233 57.345 -0.011 0.000 1.232 19 W CB 0.662 30.116 29.460 -0.011 0.000 1.235 19 W HN 0.321 nan 8.180 nan 0.000 0.479 20 T N 1.225 115.861 114.554 0.136 0.000 2.899 20 T HA 0.159 4.508 4.350 -0.002 0.000 0.295 20 T C -1.716 173.037 174.700 0.088 0.000 1.033 20 T CA -1.410 60.735 62.100 0.075 0.000 1.084 20 T CB 1.358 70.240 68.868 0.024 0.000 0.979 20 T HN 0.162 nan 8.240 nan 0.000 0.532 21 P HA -0.048 nan 4.420 nan 0.000 0.221 21 P C 1.119 178.424 177.300 0.008 0.000 1.145 21 P CA 0.852 63.950 63.100 -0.003 0.000 0.795 21 P CB 0.107 31.790 31.700 -0.029 0.000 0.775 22 E N -0.307 119.908 120.200 0.024 0.000 2.028 22 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 22 E C 2.202 178.838 176.600 0.059 0.000 0.984 22 E CA 1.433 57.849 56.400 0.027 0.000 0.800 22 E CB -1.090 28.620 29.700 0.017 0.000 0.758 22 E HN 0.097 nan 8.360 nan 0.000 0.448 23 A N 0.602 123.482 122.820 0.099 0.000 1.933 23 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 23 A C 2.242 179.985 177.584 0.266 0.000 1.175 23 A CA 1.154 53.295 52.037 0.174 0.000 0.628 23 A CB -0.574 18.527 19.000 0.168 0.000 0.814 23 A HN 0.329 nan 8.150 nan 0.000 0.444 24 I N -1.152 119.550 120.570 0.219 0.000 2.617 24 I HA -0.123 4.046 4.170 -0.002 0.000 0.256 24 I C 2.317 178.442 176.117 0.013 0.000 1.167 24 I CA 0.710 62.062 61.300 0.087 0.000 1.469 24 I CB -0.071 37.895 38.000 -0.057 0.000 1.098 24 I HN 0.212 nan 8.210 nan 0.000 0.436 25 R N 0.233 120.742 120.500 0.016 0.000 2.189 25 R HA -0.015 4.324 4.340 -0.002 0.000 0.218 25 R C 1.933 178.257 176.300 0.040 0.000 1.074 25 R CA 1.066 57.168 56.100 0.004 0.000 0.991 25 R CB -0.415 29.883 30.300 -0.003 0.000 0.883 25 R HN 0.465 nan 8.270 nan 0.000 0.457 26 G N 0.110 108.948 108.800 0.063 0.000 2.985 26 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.209 26 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.209 26 G C 1.226 176.166 174.900 0.066 0.000 1.165 26 G CA -0.199 44.939 45.100 0.063 0.000 0.776 26 G HN 0.111 nan 8.290 nan 0.000 0.541 27 L N -0.155 121.114 121.223 0.077 0.000 2.179 27 L HA 0.149 4.488 4.340 -0.002 0.000 0.208 27 L C 0.311 177.184 176.870 0.005 0.000 1.096 27 L CA 0.435 55.307 54.840 0.054 0.000 0.779 27 L CB 0.124 42.235 42.059 0.086 0.000 0.922 27 L HN -0.050 nan 8.230 nan 0.000 0.443 28 V N -0.255 119.686 119.914 0.044 0.000 2.483 28 V HA 0.302 4.421 4.120 -0.002 0.000 0.297 28 V C -1.096 175.027 176.094 0.049 0.000 1.027 28 V CA -0.707 61.611 62.300 0.030 0.000 0.855 28 V CB 2.069 33.960 31.823 0.113 0.000 0.995 28 V HN -0.032 nan 8.190 nan 0.000 0.424 29 D N 3.613 124.022 120.400 0.014 0.000 2.454 29 D HA 0.246 4.885 4.640 -0.002 0.000 0.247 29 D C 0.902 177.199 176.300 -0.004 0.000 1.129 29 D CA -0.367 53.641 54.000 0.013 0.000 0.877 29 D CB 1.976 42.776 40.800 0.000 0.000 1.082 29 D HN 0.725 nan 8.370 nan 0.000 0.537 30 Q N 2.150 121.943 119.800 -0.011 0.000 2.311 30 Q HA -0.043 4.296 4.340 -0.002 0.000 0.203 30 Q C 0.602 176.566 176.000 -0.060 0.000 0.954 30 Q CA 0.687 56.460 55.803 -0.050 0.000 0.885 30 Q CB 0.331 28.993 28.738 -0.126 0.000 0.963 30 Q HN 0.231 nan 8.270 nan 0.000 0.471 31 E N 2.092 122.261 120.200 -0.052 0.000 2.028 31 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 31 E C 1.671 178.253 176.600 -0.030 0.000 0.988 31 E CA 1.336 57.710 56.400 -0.043 0.000 0.799 31 E CB 0.037 29.717 29.700 -0.033 0.000 0.755 31 E HN 0.505 nan 8.360 nan 0.000 0.447 32 K N -0.811 119.575 120.400 -0.023 0.000 2.262 32 K HA 0.135 4.454 4.320 -0.002 0.000 0.200 32 K C 0.771 177.358 176.600 -0.021 0.000 1.049 32 K CA 0.597 56.873 56.287 -0.019 0.000 0.979 32 K CB 0.519 33.010 32.500 -0.015 0.000 0.773 32 K HN 0.209 nan 8.250 nan 0.000 0.474 33 G N 1.980 110.765 108.800 -0.025 0.000 2.370 33 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.268 33 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.268 33 G C -0.511 174.368 174.900 -0.034 0.000 1.122 33 G CA -0.369 44.715 45.100 -0.027 0.000 0.963 33 G HN 0.085 nan 8.290 nan 0.000 0.500 34 L N -0.448 120.750 121.223 -0.042 0.000 2.362 34 L HA 0.797 5.136 4.340 -0.002 0.000 0.271 34 L C 0.301 177.114 176.870 -0.094 0.000 1.002 34 L CA -1.131 53.676 54.840 -0.055 0.000 0.818 34 L CB 2.105 44.142 42.059 -0.036 0.000 1.298 34 L HN 0.110 nan 8.230 nan 0.000 0.420 35 L N 1.869 123.013 121.223 -0.131 0.000 2.362 35 L HA 0.432 4.771 4.340 -0.002 0.000 0.275 35 L C -0.608 176.163 176.870 -0.165 0.000 0.998 35 L CA -0.603 54.100 54.840 -0.228 0.000 0.820 35 L CB 2.240 44.064 42.059 -0.392 0.000 1.270 35 L HN 0.523 nan 8.230 nan 0.000 0.415 36 D N 5.196 125.492 120.400 -0.173 0.000 2.339 36 D HA 0.124 4.763 4.640 -0.002 0.000 0.256 36 D C -1.556 174.652 176.300 -0.154 0.000 1.214 36 D CA -1.482 52.451 54.000 -0.111 0.000 0.877 36 D CB 1.876 42.643 40.800 -0.055 0.000 1.111 36 D HN 0.273 nan 8.370 nan 0.000 0.478 37 P HA -0.082 nan 4.420 nan 0.000 0.228 37 P C 0.984 178.314 177.300 0.050 0.000 1.151 37 P CA 0.512 63.662 63.100 0.083 0.000 0.770 37 P CB 0.317 32.076 31.700 0.097 0.000 0.786 38 R N 0.200 120.689 120.500 -0.017 0.000 2.285 38 R HA -0.004 4.335 4.340 -0.002 0.000 0.213 38 R C 2.382 178.618 176.300 -0.107 0.000 1.068 38 R CA 0.730 56.837 56.100 0.012 0.000 1.004 38 R CB -0.789 29.575 30.300 0.107 0.000 0.873 38 R HN 0.360 nan 8.270 nan 0.000 0.467 39 I N -2.814 117.549 120.570 -0.344 0.000 2.614 39 I HA -0.191 3.978 4.170 -0.002 0.000 0.258 39 I C 0.893 176.642 176.117 -0.613 0.000 1.189 39 I CA 1.386 62.338 61.300 -0.579 0.000 1.462 39 I CB -0.237 37.153 38.000 -1.016 0.000 1.092 39 I HN 0.017 nan 8.210 nan 0.000 0.442 40 Y N 1.026 121.147 120.300 -0.298 0.000 2.482 40 Y HA 0.471 5.020 4.550 -0.002 0.000 0.270 40 Y C 2.345 178.200 175.900 -0.075 0.000 1.152 40 Y CA 0.314 58.246 58.100 -0.281 0.000 1.292 40 Y CB 0.129 38.382 38.460 -0.346 0.000 1.070 40 Y HN 0.223 nan 8.280 nan 0.000 0.528 41 A N -0.881 121.997 122.820 0.096 0.000 2.066 41 A HA 0.093 4.412 4.320 -0.002 0.000 0.198 41 A C -0.064 177.585 177.584 0.107 0.000 1.405 41 A CA -0.134 51.970 52.037 0.112 0.000 0.973 41 A CB -0.089 18.985 19.000 0.123 0.000 1.026 41 A HN 0.198 nan 8.150 nan 0.000 0.474 42 D N -0.198 120.268 120.400 0.109 0.000 2.417 42 D HA 0.244 4.883 4.640 -0.002 0.000 0.250 42 D C 1.048 177.454 176.300 0.176 0.000 1.166 42 D CA 0.195 54.290 54.000 0.158 0.000 0.881 42 D CB 1.013 41.916 40.800 0.171 0.000 1.164 42 D HN 0.222 nan 8.370 nan 0.000 0.467 43 Q N 1.793 121.706 119.800 0.189 0.000 2.083 43 Q HA -0.096 4.243 4.340 -0.002 0.000 0.198 43 Q C 1.696 177.844 176.000 0.246 0.000 0.969 43 Q CA 1.440 57.365 55.803 0.204 0.000 0.838 43 Q CB -0.068 28.765 28.738 0.158 0.000 0.900 43 Q HN 0.512 nan 8.270 nan 0.000 0.436 44 S N 0.098 115.947 115.700 0.248 0.000 2.382 44 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 44 S C 1.763 176.451 174.600 0.147 0.000 1.027 44 S CA 1.085 59.437 58.200 0.254 0.000 0.991 44 S CB -0.291 63.159 63.200 0.416 0.000 0.823 44 S HN 0.369 nan 8.310 nan 0.000 0.469 45 L N -0.311 120.936 121.223 0.041 0.000 2.141 45 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 45 L C 2.328 179.282 176.870 0.140 0.000 1.094 45 L CA 1.350 56.140 54.840 -0.083 0.000 0.763 45 L CB -0.493 41.462 42.059 -0.174 0.000 0.908 45 L HN 0.346 nan 8.230 nan 0.000 0.437 46 Y N 1.177 121.551 120.300 0.123 0.000 2.200 46 Y HA -0.252 4.297 4.550 -0.002 0.000 0.290 46 Y C 2.433 178.426 175.900 0.155 0.000 1.137 46 Y CA 1.703 59.918 58.100 0.191 0.000 1.163 46 Y CB -0.021 38.541 38.460 0.170 0.000 0.988 46 Y HN 0.108 nan 8.280 nan 0.000 0.518 47 E N -0.078 120.177 120.200 0.091 0.000 2.118 47 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 47 E C 2.160 178.732 176.600 -0.046 0.000 0.992 47 E CA 1.273 57.669 56.400 -0.006 0.000 0.804 47 E CB -0.294 29.457 29.700 0.084 0.000 0.741 47 E HN 0.375 nan 8.360 nan 0.000 0.458 48 L N 0.753 121.967 121.223 -0.015 0.000 2.083 48 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 48 L C 2.059 178.888 176.870 -0.068 0.000 1.083 48 L CA 1.638 56.447 54.840 -0.052 0.000 0.752 48 L CB -0.693 41.314 42.059 -0.087 0.000 0.899 48 L HN 0.279 nan 8.230 nan 0.000 0.433 49 E N -0.223 119.967 120.200 -0.017 0.000 2.106 49 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 49 E C 2.360 179.029 176.600 0.116 0.000 0.984 49 E CA 0.726 57.171 56.400 0.075 0.000 0.806 49 E CB 0.031 29.936 29.700 0.342 0.000 0.750 49 E HN 0.454 nan 8.360 nan 0.000 0.458 50 L N 0.632 121.842 121.223 -0.022 0.000 2.093 50 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 50 L C 2.611 179.501 176.870 0.033 0.000 1.085 50 L CA 1.156 55.996 54.840 0.001 0.000 0.755 50 L CB -0.310 41.632 42.059 -0.196 0.000 0.904 50 L HN 0.176 nan 8.230 nan 0.000 0.435 51 E N 0.449 120.635 120.200 -0.023 0.000 2.014 51 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 51 E C 2.374 178.955 176.600 -0.031 0.000 0.980 51 E CA 0.833 57.215 56.400 -0.030 0.000 0.807 51 E CB 0.136 29.806 29.700 -0.050 0.000 0.770 51 E HN 0.330 nan 8.360 nan 0.000 0.451 52 R N -0.174 120.280 120.500 -0.077 0.000 2.127 52 R HA 0.016 4.355 4.340 -0.002 0.000 0.217 52 R C 2.303 178.523 176.300 -0.133 0.000 1.074 52 R CA 0.840 56.858 56.100 -0.136 0.000 0.991 52 R CB 0.231 30.405 30.300 -0.209 0.000 0.895 52 R HN 0.136 nan 8.270 nan 0.000 0.450 53 V N -0.307 119.525 119.914 -0.136 0.000 2.391 53 V HA -0.045 4.074 4.120 -0.002 0.000 0.237 53 V C 1.692 177.651 176.094 -0.226 0.000 1.046 53 V CA 1.316 63.492 62.300 -0.205 0.000 1.053 53 V CB -0.351 31.257 31.823 -0.357 0.000 0.704 53 V HN 0.085 nan 8.190 nan 0.000 0.475 54 F N 1.491 121.410 119.950 -0.052 0.000 2.293 54 F HA 0.115 4.641 4.527 -0.002 0.000 0.297 54 F C 2.389 178.230 175.800 0.067 0.000 1.089 54 F CA 1.210 59.177 58.000 -0.056 0.000 1.377 54 F CB -0.860 38.057 39.000 -0.139 0.000 1.051 54 F HN 0.234 nan 8.300 nan 0.000 0.511 55 G N 0.489 109.432 108.800 0.239 0.000 2.509 55 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.218 55 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.218 55 G C 1.419 176.493 174.900 0.291 0.000 1.124 55 G CA 0.631 45.894 45.100 0.270 0.000 0.776 55 G HN 0.461 nan 8.290 nan 0.000 0.547 56 R N -1.061 119.570 120.500 0.217 0.000 2.549 56 R HA 0.374 4.713 4.340 -0.002 0.000 0.399 56 R C -0.165 176.283 176.300 0.248 0.000 0.964 56 R CA -0.250 56.014 56.100 0.273 0.000 1.173 56 R CB 0.269 30.843 30.300 0.457 0.000 1.535 56 R HN 0.056 nan 8.270 nan 0.000 0.551 57 S N 0.888 116.671 115.700 0.138 0.000 2.616 57 S HA 0.291 4.760 4.470 -0.002 0.000 0.277 57 S C -1.014 173.487 174.600 -0.164 0.000 1.234 57 S CA -0.654 57.624 58.200 0.130 0.000 1.028 57 S CB 0.642 63.974 63.200 0.220 0.000 0.988 57 S HN 0.245 nan 8.310 nan 0.000 0.522 58 W N 2.861 123.965 121.300 -0.328 0.000 2.485 58 W HA 0.403 5.061 4.660 -0.002 0.000 0.315 58 W C -0.625 175.966 176.519 0.119 0.000 1.304 58 W CA -0.291 56.901 57.345 -0.256 0.000 1.345 58 W CB -0.060 29.022 29.460 -0.630 0.000 1.368 58 W HN 0.291 nan 8.180 nan 0.000 0.497 59 L N 5.506 126.930 121.223 0.335 0.000 2.313 59 L HA 0.385 4.724 4.340 -0.002 0.000 0.283 59 L C -0.040 176.960 176.870 0.216 0.000 1.013 59 L CA -1.365 53.633 54.840 0.263 0.000 0.816 59 L CB 0.894 43.012 42.059 0.099 0.000 1.236 59 L HN 0.214 nan 8.230 nan 0.000 0.419 60 L N 3.758 125.030 121.223 0.083 0.000 2.455 60 L HA 0.125 4.464 4.340 -0.002 0.000 0.272 60 L C 0.340 177.115 176.870 -0.158 0.000 1.174 60 L CA 0.774 55.412 54.840 -0.337 0.000 0.869 60 L CB 0.449 42.307 42.059 -0.335 0.000 1.130 60 L HN 0.621 nan 8.230 nan 0.000 0.474 61 L N 4.363 125.481 121.223 -0.175 0.000 2.685 61 L HA 0.552 4.891 4.340 -0.002 0.000 0.235 61 L C 0.950 177.785 176.870 -0.058 0.000 1.070 61 L CA 0.347 55.139 54.840 -0.080 0.000 0.888 61 L CB 0.078 42.082 42.059 -0.092 0.000 1.203 61 L HN 0.876 nan 8.230 nan 0.000 0.499 62 G N -1.650 107.117 108.800 -0.055 0.000 2.404 62 G HA2 0.079 4.038 3.960 -0.002 0.000 0.253 62 G HA3 0.079 4.038 3.960 -0.002 0.000 0.253 62 G C -1.880 173.102 174.900 0.137 0.000 1.253 62 G CA -0.627 44.474 45.100 0.001 0.000 0.917 62 G HN -0.035 nan 8.290 nan 0.000 0.480 63 H N 0.061 119.202 119.070 0.119 0.000 2.651 63 H HA 0.488 5.043 4.556 -0.002 0.000 0.353 63 H C 1.024 176.313 175.328 -0.065 0.000 1.178 63 H CA -0.030 55.990 56.048 -0.047 0.000 1.224 63 H CB 2.474 32.099 29.762 -0.229 0.000 1.702 63 H HN 0.617 nan 8.280 nan 0.000 0.550 64 E N 0.532 120.465 120.200 -0.446 0.000 2.153 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 64 E C 1.698 178.270 176.600 -0.047 0.000 0.988 64 E CA 1.490 57.761 56.400 -0.215 0.000 0.811 64 E CB 0.188 29.717 29.700 -0.285 0.000 0.746 64 E HN 0.605 nan 8.360 nan 0.000 0.466 65 S N -1.332 114.421 115.700 0.089 0.000 2.555 65 S HA -0.094 4.375 4.470 -0.002 0.000 0.230 65 S C 1.273 175.851 174.600 -0.038 0.000 0.978 65 S CA 0.543 58.773 58.200 0.050 0.000 0.934 65 S CB -0.394 62.854 63.200 0.081 0.000 0.766 65 S HN 0.395 nan 8.310 nan 0.000 0.533 66 H N 1.056 120.136 119.070 0.016 0.000 2.423 66 H HA 0.119 4.674 4.556 -0.002 0.000 0.297 66 H C 0.865 176.158 175.328 -0.057 0.000 1.075 66 H CA 1.169 57.180 56.048 -0.062 0.000 1.342 66 H CB 0.262 29.951 29.762 -0.123 0.000 1.395 66 H HN 0.493 nan 8.280 nan 0.000 0.530 67 V N -1.321 118.641 119.914 0.080 0.000 2.361 67 V HA 0.231 4.350 4.120 -0.002 0.000 0.252 67 V C -2.276 173.836 176.094 0.030 0.000 0.986 67 V CA -1.393 60.934 62.300 0.043 0.000 1.033 67 V CB 1.252 33.111 31.823 0.059 0.000 1.282 67 V HN 0.067 nan 8.190 nan 0.000 0.514 68 P HA 0.057 nan 4.420 nan 0.000 0.217 68 P C 0.403 177.712 177.300 0.015 0.000 1.154 68 P CA 1.222 64.329 63.100 0.012 0.000 0.841 68 P CB 0.602 32.306 31.700 0.005 0.000 0.788 69 E N -0.116 120.094 120.200 0.017 0.000 2.250 69 E HA 0.226 4.575 4.350 -0.002 0.000 0.265 69 E C 0.019 176.642 176.600 0.038 0.000 1.033 69 E CA -0.456 55.956 56.400 0.021 0.000 0.888 69 E CB 0.013 29.721 29.700 0.013 0.000 1.151 69 E HN -0.091 nan 8.360 nan 0.000 0.412 70 T N 0.813 115.391 114.554 0.040 0.000 2.871 70 T HA 0.305 4.654 4.350 -0.002 0.000 0.296 70 T C 1.152 175.894 174.700 0.070 0.000 0.998 70 T CA 1.052 63.186 62.100 0.056 0.000 1.162 70 T CB 0.182 69.076 68.868 0.045 0.000 0.947 70 T HN 0.694 nan 8.240 nan 0.000 0.536 71 G N 3.454 112.319 108.800 0.109 0.000 2.268 71 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.240 71 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.240 71 G C -0.110 174.917 174.900 0.213 0.000 1.010 71 G CA -0.285 44.901 45.100 0.143 0.000 0.618 71 G HN 0.691 nan 8.290 nan 0.000 0.516 72 D N 1.344 121.823 120.400 0.131 0.000 2.493 72 D HA 0.493 5.132 4.640 -0.002 0.000 0.240 72 D C 0.602 177.007 176.300 0.175 0.000 1.142 72 D CA 0.742 54.781 54.000 0.065 0.000 0.872 72 D CB 0.182 40.985 40.800 0.006 0.000 1.173 72 D HN 0.547 nan 8.370 nan 0.000 0.467 73 F N 0.450 120.470 119.950 0.117 0.000 2.631 73 F HA 0.749 5.274 4.527 -0.002 0.000 0.328 73 F C -1.414 174.412 175.800 0.043 0.000 1.067 73 F CA -1.548 56.521 58.000 0.115 0.000 0.969 73 F CB 1.073 40.221 39.000 0.246 0.000 1.332 73 F HN 0.099 nan 8.300 nan 0.000 0.490 74 L N 2.161 123.537 121.223 0.255 0.000 2.482 74 L HA 0.770 5.109 4.340 -0.002 0.000 0.269 74 L C -1.005 175.940 176.870 0.125 0.000 0.967 74 L CA -0.679 54.230 54.840 0.116 0.000 0.851 74 L CB 1.539 43.584 42.059 -0.023 0.000 1.242 74 L HN 1.037 nan 8.230 nan 0.000 0.404 75 A N 3.379 126.304 122.820 0.174 0.000 2.347 75 A HA 0.682 5.001 4.320 -0.002 0.000 0.287 75 A C 0.109 177.758 177.584 0.108 0.000 1.199 75 A CA 0.372 52.441 52.037 0.052 0.000 0.851 75 A CB 0.459 19.505 19.000 0.076 0.000 1.118 75 A HN 0.769 nan 8.150 nan 0.000 0.525 76 T N 1.199 115.713 114.554 -0.066 0.000 2.572 76 T HA 0.699 5.048 4.350 -0.002 0.000 0.274 76 T C -1.605 172.790 174.700 -0.509 0.000 0.949 76 T CA -0.306 61.745 62.100 -0.081 0.000 1.126 76 T CB 0.546 69.428 68.868 0.023 0.000 1.478 76 T HN 0.466 nan 8.240 nan 0.000 0.492 77 Y N 0.166 120.121 120.300 -0.574 0.000 2.524 77 Y HA 0.655 5.204 4.550 -0.002 0.000 0.347 77 Y C -0.222 175.530 175.900 -0.246 0.000 1.005 77 Y CA -0.861 56.918 58.100 -0.535 0.000 1.025 77 Y CB 2.214 40.068 38.460 -1.010 0.000 1.275 77 Y HN 0.415 nan 8.280 nan 0.000 0.460 78 M N 3.137 122.745 119.600 0.014 0.000 2.027 78 M HA 0.430 4.909 4.480 -0.002 0.000 0.329 78 M C 0.609 176.970 176.300 0.100 0.000 0.971 78 M CA 0.008 55.350 55.300 0.070 0.000 0.933 78 M CB 0.917 33.548 32.600 0.051 0.000 1.392 78 M HN 1.012 nan 8.290 nan 0.000 0.394 79 G N 2.355 111.131 108.800 -0.039 0.000 2.609 79 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.288 79 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.288 79 G C 0.377 175.158 174.900 -0.197 0.000 1.211 79 G CA 0.267 45.169 45.100 -0.330 0.000 0.963 79 G HN 0.681 nan 8.290 nan 0.000 0.541 80 E N 1.409 121.551 120.200 -0.097 0.000 2.548 80 E HA 0.175 4.524 4.350 -0.002 0.000 0.206 80 E C -0.684 176.019 176.600 0.172 0.000 1.005 80 E CA -0.189 56.220 56.400 0.014 0.000 0.951 80 E CB 0.457 30.154 29.700 -0.006 0.000 1.035 80 E HN 0.416 nan 8.360 nan 0.000 0.470 81 D N 3.248 123.739 120.400 0.153 0.000 2.313 81 D HA 0.137 4.776 4.640 -0.002 0.000 0.239 81 D C -2.330 173.936 176.300 -0.056 0.000 1.142 81 D CA -1.627 52.429 54.000 0.094 0.000 0.847 81 D CB 1.517 42.404 40.800 0.145 0.000 1.082 81 D HN -0.004 nan 8.370 nan 0.000 0.480 82 P HA 0.023 nan 4.420 nan 0.000 0.276 82 P C -0.218 176.844 177.300 -0.397 0.000 1.235 82 P CA -0.336 62.306 63.100 -0.763 0.000 0.772 82 P CB 1.160 32.493 31.700 -0.611 0.000 0.871 83 V N 1.769 121.423 119.914 -0.434 0.000 3.046 83 V HA 0.660 4.779 4.120 -0.002 0.000 0.316 83 V C -0.613 175.207 176.094 -0.456 0.000 1.104 83 V CA -1.090 61.002 62.300 -0.345 0.000 1.006 83 V CB 2.279 33.945 31.823 -0.261 0.000 1.058 83 V HN 0.196 nan 8.190 nan 0.000 0.440 84 V N 3.812 123.310 119.914 -0.693 0.000 2.350 84 V HA 0.447 4.566 4.120 -0.002 0.000 0.285 84 V C -0.024 175.700 176.094 -0.618 0.000 1.014 84 V CA -0.263 61.576 62.300 -0.767 0.000 0.831 84 V CB 1.268 32.310 31.823 -1.301 0.000 1.000 84 V HN 0.995 nan 8.190 nan 0.000 0.433 85 M N 6.335 125.772 119.600 -0.271 0.000 2.077 85 M HA 0.641 5.120 4.480 -0.002 0.000 0.348 85 M C -1.210 175.099 176.300 0.015 0.000 1.252 85 M CA -0.221 55.003 55.300 -0.127 0.000 1.096 85 M CB 1.124 33.676 32.600 -0.080 0.000 1.568 85 M HN 0.570 nan 8.290 nan 0.000 0.456 86 V N 5.722 125.678 119.914 0.070 0.000 2.760 86 V HA 0.590 4.709 4.120 -0.002 0.000 0.309 86 V C -1.023 175.175 176.094 0.173 0.000 1.077 86 V CA -0.851 61.575 62.300 0.210 0.000 0.910 86 V CB 2.141 34.191 31.823 0.378 0.000 1.008 86 V HN 0.964 nan 8.190 nan 0.000 0.424 87 R N 4.915 125.508 120.500 0.155 0.000 2.442 87 R HA 0.412 4.751 4.340 -0.002 0.000 0.291 87 R C 0.010 176.386 176.300 0.126 0.000 1.069 87 R CA 0.187 56.355 56.100 0.113 0.000 1.022 87 R CB 0.623 30.972 30.300 0.081 0.000 0.976 87 R HN 0.804 nan 8.270 nan 0.000 0.443 88 Q N 2.723 122.584 119.800 0.102 0.000 2.169 88 Q HA 0.129 4.468 4.340 -0.002 0.000 0.234 88 Q C 0.393 176.436 176.000 0.070 0.000 0.980 88 Q CA -0.556 55.306 55.803 0.098 0.000 0.941 88 Q CB 0.956 29.747 28.738 0.089 0.000 1.199 88 Q HN 0.469 nan 8.270 nan 0.000 0.496 89 K N 1.130 121.568 120.400 0.063 0.000 2.147 89 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 89 K C 0.690 177.311 176.600 0.035 0.000 1.049 89 K CA 1.612 57.925 56.287 0.045 0.000 0.936 89 K CB -0.030 32.494 32.500 0.040 0.000 0.722 89 K HN 0.600 nan 8.250 nan 0.000 0.446 90 D N -0.193 120.228 120.400 0.036 0.000 2.413 90 D HA 0.001 4.640 4.640 -0.002 0.000 0.237 90 D C -0.273 176.041 176.300 0.024 0.000 1.171 90 D CA 0.068 54.084 54.000 0.027 0.000 0.839 90 D CB 0.015 40.830 40.800 0.025 0.000 0.950 90 D HN 0.264 nan 8.370 nan 0.000 0.499 91 K N -1.065 119.351 120.400 0.027 0.000 3.606 91 K HA -0.218 4.101 4.320 -0.002 0.000 0.289 91 K C 0.572 177.186 176.600 0.023 0.000 1.221 91 K CA 1.347 57.647 56.287 0.021 0.000 1.028 91 K CB -1.922 30.584 32.500 0.010 0.000 1.299 91 K HN 0.495 nan 8.250 nan 0.000 0.454 92 S N 0.758 116.476 115.700 0.030 0.000 2.624 92 S HA 0.550 5.019 4.470 -0.002 0.000 0.263 92 S C 0.292 174.921 174.600 0.047 0.000 1.287 92 S CA -0.720 57.500 58.200 0.033 0.000 0.990 92 S CB 1.022 64.244 63.200 0.036 0.000 0.950 92 S HN 0.245 nan 8.310 nan 0.000 0.561 93 I N 1.014 121.612 120.570 0.047 0.000 2.433 93 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 93 I C 0.053 176.212 176.117 0.069 0.000 1.001 93 I CA -0.554 60.781 61.300 0.058 0.000 1.119 93 I CB 1.808 39.830 38.000 0.037 0.000 1.289 93 I HN 0.588 nan 8.210 nan 0.000 0.438 94 K N 4.917 125.376 120.400 0.098 0.000 2.207 94 K HA 0.727 5.046 4.320 -0.002 0.000 0.255 94 K C -1.300 175.353 176.600 0.090 0.000 0.941 94 K CA -0.775 55.584 56.287 0.120 0.000 0.825 94 K CB 2.743 35.353 32.500 0.183 0.000 1.119 94 K HN 0.261 nan 8.250 nan 0.000 0.430 95 V N 4.876 124.818 119.914 0.046 0.000 2.444 95 V HA 0.471 4.590 4.120 -0.002 0.000 0.294 95 V C -0.900 175.191 176.094 -0.005 0.000 1.022 95 V CA -0.810 61.431 62.300 -0.098 0.000 0.850 95 V CB 0.513 32.230 31.823 -0.177 0.000 0.992 95 V HN 0.671 nan 8.190 nan 0.000 0.426 96 F N 3.520 123.427 119.950 -0.071 0.000 2.620 96 F HA 0.842 5.368 4.527 -0.002 0.000 0.320 96 F C -0.884 174.930 175.800 0.025 0.000 1.069 96 F CA -1.747 56.254 58.000 0.002 0.000 0.953 96 F CB 1.308 40.289 39.000 -0.032 0.000 1.322 96 F HN 0.324 nan 8.300 nan 0.000 0.479 97 L N 2.730 124.168 121.223 0.357 0.000 2.455 97 L HA 0.231 4.570 4.340 -0.002 0.000 0.272 97 L C 0.513 177.429 176.870 0.077 0.000 1.174 97 L CA 0.313 55.280 54.840 0.213 0.000 0.869 97 L CB -0.075 42.083 42.059 0.166 0.000 1.130 97 L HN 0.764 nan 8.230 nan 0.000 0.474 98 N N 4.746 123.387 118.700 -0.100 0.000 3.210 98 N HA 0.048 4.787 4.740 -0.002 0.000 0.314 98 N C -0.977 174.489 175.510 -0.073 0.000 1.291 98 N CA 0.284 53.246 53.050 -0.147 0.000 1.202 98 N CB -0.320 38.013 38.487 -0.257 0.000 1.475 98 N HN 0.669 nan 8.380 nan 0.000 0.554 99 Q N 0.864 120.655 119.800 -0.015 0.000 2.275 99 Q HA 0.176 4.515 4.340 -0.002 0.000 0.258 99 Q C -1.308 174.718 176.000 0.043 0.000 0.960 99 Q CA -0.615 55.191 55.803 0.005 0.000 0.801 99 Q CB 1.335 30.074 28.738 0.002 0.000 1.302 99 Q HN 0.333 nan 8.270 nan 0.000 0.433 100 C N 4.293 123.636 119.300 0.071 0.000 2.632 100 C HA 0.266 4.725 4.460 -0.002 0.000 0.415 100 C C 1.559 176.652 174.990 0.172 0.000 1.332 100 C CA -0.071 59.052 59.018 0.175 0.000 1.874 100 C CB -0.147 27.728 27.740 0.224 0.000 2.596 100 C HN 0.959 nan 8.230 nan 0.000 0.590 101 R N 2.082 122.759 120.500 0.295 0.000 2.316 101 R HA -0.057 4.282 4.340 -0.002 0.000 0.202 101 R C 1.955 178.363 176.300 0.179 0.000 1.029 101 R CA 0.582 56.879 56.100 0.328 0.000 1.018 101 R CB -0.346 30.316 30.300 0.602 0.000 0.888 101 R HN 0.856 nan 8.270 nan 0.000 0.471 102 H N 0.311 119.222 119.070 -0.265 0.000 2.284 102 H HA -0.012 4.543 4.556 -0.002 0.000 0.304 102 H C 0.904 176.057 175.328 -0.292 0.000 1.069 102 H CA 1.319 56.992 56.048 -0.625 0.000 1.327 102 H CB 0.505 29.324 29.762 -1.572 0.000 1.387 102 H HN -0.073 nan 8.280 nan 0.000 0.498 103 R N -1.019 119.311 120.500 -0.283 0.000 2.563 103 R HA 0.169 4.508 4.340 -0.002 0.000 0.443 103 R C 0.291 176.603 176.300 0.020 0.000 0.956 103 R CA 0.655 56.660 56.100 -0.158 0.000 1.141 103 R CB 0.395 30.613 30.300 -0.137 0.000 1.553 103 R HN 0.595 nan 8.270 nan 0.000 0.577 104 G N 0.763 109.578 108.800 0.025 0.000 2.157 104 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.248 104 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.248 104 G C 0.058 174.974 174.900 0.027 0.000 0.979 104 G CA 0.418 45.535 45.100 0.028 0.000 0.650 104 G HN 0.289 nan 8.290 nan 0.000 0.529 105 M N 1.211 120.847 119.600 0.061 0.000 2.238 105 M HA 0.493 4.972 4.480 -0.002 0.000 0.347 105 M C 0.880 177.200 176.300 0.032 0.000 1.173 105 M CA -0.724 54.595 55.300 0.031 0.000 1.147 105 M CB 0.434 33.081 32.600 0.079 0.000 1.547 105 M HN 0.285 nan 8.290 nan 0.000 0.455 106 R N 4.119 124.620 120.500 0.001 0.000 2.449 106 R HA 0.115 4.454 4.340 -0.002 0.000 0.296 106 R C 0.399 176.705 176.300 0.011 0.000 1.047 106 R CA 0.133 56.225 56.100 -0.013 0.000 1.018 106 R CB 0.064 30.349 30.300 -0.025 0.000 0.962 106 R HN 0.942 nan 8.270 nan 0.000 0.428 107 I N 2.769 123.327 120.570 -0.020 0.000 2.480 107 I HA -0.077 4.092 4.170 -0.002 0.000 0.251 107 I C 0.941 177.063 176.117 0.009 0.000 1.124 107 I CA 0.399 61.702 61.300 0.004 0.000 1.444 107 I CB 0.223 38.144 38.000 -0.132 0.000 1.098 107 I HN 0.478 nan 8.210 nan 0.000 0.428 108 C N 2.241 121.475 119.300 -0.110 0.000 2.291 108 C HA 0.399 4.858 4.460 -0.002 0.000 0.322 108 C C 1.346 176.299 174.990 -0.062 0.000 1.205 108 C CA -0.604 58.333 59.018 -0.136 0.000 1.495 108 C CB -0.380 27.095 27.740 -0.442 0.000 2.127 108 C HN 0.360 nan 8.230 nan 0.000 0.452 109 R N 2.802 123.314 120.500 0.018 0.000 2.427 109 R HA 0.175 4.514 4.340 -0.002 0.000 0.262 109 R C 0.546 176.901 176.300 0.091 0.000 0.943 109 R CA 0.045 56.174 56.100 0.048 0.000 1.081 109 R CB 0.310 30.641 30.300 0.053 0.000 1.166 109 R HN 0.796 nan 8.270 nan 0.000 0.534 110 S N -1.365 114.424 115.700 0.147 0.000 2.600 110 S HA 0.291 4.760 4.470 -0.002 0.000 0.300 110 S C 0.059 174.824 174.600 0.275 0.000 1.087 110 S CA -1.012 57.317 58.200 0.214 0.000 0.965 110 S CB 2.111 65.479 63.200 0.280 0.000 1.089 110 S HN -0.165 nan 8.310 nan 0.000 0.496 111 D N 1.363 121.873 120.400 0.182 0.000 2.092 111 D HA 0.218 4.857 4.640 -0.002 0.000 0.193 111 D C 0.812 177.201 176.300 0.148 0.000 0.994 111 D CA 2.065 56.142 54.000 0.128 0.000 0.828 111 D CB -0.288 40.523 40.800 0.017 0.000 0.963 111 D HN 0.879 nan 8.370 nan 0.000 0.450 112 A N -1.721 121.123 122.820 0.041 0.000 2.610 112 A HA 0.695 5.014 4.320 -0.002 0.000 0.291 112 A C -0.100 177.089 177.584 -0.658 0.000 1.086 112 A CA 0.033 51.866 52.037 -0.341 0.000 0.677 112 A CB 1.629 20.487 19.000 -0.236 0.000 1.278 112 A HN 0.380 nan 8.150 nan 0.000 0.414 113 G N 0.130 108.188 108.800 -1.237 0.000 2.344 113 G HA2 0.374 4.333 3.960 -0.002 0.000 0.282 113 G HA3 0.374 4.333 3.960 -0.002 0.000 0.282 113 G C -1.816 172.672 174.900 -0.685 0.000 1.281 113 G CA -0.138 44.508 45.100 -0.756 0.000 0.877 113 G HN 1.085 nan 8.290 nan 0.000 0.494 114 N N 0.399 118.997 118.700 -0.169 0.000 2.342 114 N HA 0.666 5.405 4.740 -0.002 0.000 0.293 114 N C -0.632 174.998 175.510 0.199 0.000 1.026 114 N CA 0.203 53.277 53.050 0.039 0.000 0.857 114 N CB 1.950 40.441 38.487 0.007 0.000 1.256 114 N HN 1.132 nan 8.380 nan 0.000 0.484 115 A N 3.076 126.020 122.820 0.206 0.000 2.371 115 A HA 0.437 4.756 4.320 -0.002 0.000 0.311 115 A C 0.449 177.959 177.584 -0.123 0.000 1.068 115 A CA -0.595 51.413 52.037 -0.048 0.000 0.744 115 A CB 1.261 19.962 19.000 -0.499 0.000 1.239 115 A HN 0.686 nan 8.150 nan 0.000 0.435 116 K N 0.519 120.840 120.400 -0.131 0.000 2.314 116 K HA 0.404 4.723 4.320 -0.002 0.000 0.198 116 K C 0.619 177.141 176.600 -0.129 0.000 1.045 116 K CA 1.282 57.516 56.287 -0.088 0.000 0.988 116 K CB 0.391 32.864 32.500 -0.045 0.000 0.783 116 K HN 0.929 nan 8.250 nan 0.000 0.484 117 A N 0.328 122.991 122.820 -0.262 0.000 2.536 117 A HA 0.713 5.032 4.320 -0.002 0.000 0.293 117 A C -1.752 175.545 177.584 -0.479 0.000 1.119 117 A CA -0.777 51.124 52.037 -0.227 0.000 0.654 117 A CB 0.641 19.613 19.000 -0.048 0.000 1.291 117 A HN 0.039 nan 8.150 nan 0.000 0.439 118 F N 0.451 120.479 119.950 0.129 0.000 2.539 118 F HA 0.563 5.089 4.527 -0.002 0.000 0.328 118 F C 0.164 176.114 175.800 0.251 0.000 1.148 118 F CA -0.205 57.877 58.000 0.138 0.000 0.940 118 F CB 2.897 41.965 39.000 0.114 0.000 1.194 118 F HN 0.383 nan 8.300 nan 0.000 0.438 119 T N 2.454 117.215 114.554 0.344 0.000 2.786 119 T HA 0.169 4.518 4.350 -0.002 0.000 0.283 119 T C -0.625 174.257 174.700 0.304 0.000 0.992 119 T CA -0.468 61.815 62.100 0.306 0.000 0.954 119 T CB 1.061 70.036 68.868 0.178 0.000 0.934 119 T HN 0.759 nan 8.240 nan 0.000 0.440 120 C N 4.200 123.728 119.300 0.381 0.000 2.634 120 C HA 0.216 4.675 4.460 -0.002 0.000 0.418 120 C C 2.122 177.250 174.990 0.230 0.000 1.373 120 C CA 0.198 59.403 59.018 0.311 0.000 1.756 120 C CB -0.815 27.157 27.740 0.387 0.000 2.589 120 C HN 1.041 nan 8.230 nan 0.000 0.602 121 S N 3.830 119.636 115.700 0.176 0.000 2.527 121 S HA -0.078 4.391 4.470 -0.002 0.000 0.222 121 S C 1.412 176.101 174.600 0.148 0.000 0.985 121 S CA 0.583 58.864 58.200 0.136 0.000 0.921 121 S CB -0.448 62.809 63.200 0.095 0.000 0.772 121 S HN 0.955 nan 8.310 nan 0.000 0.529 122 Y N 1.366 121.641 120.300 -0.042 0.000 2.231 122 Y HA 0.007 4.556 4.550 -0.002 0.000 0.294 122 Y C 1.648 177.260 175.900 -0.479 0.000 1.120 122 Y CA 1.186 59.141 58.100 -0.242 0.000 1.141 122 Y CB 0.304 38.646 38.460 -0.196 0.000 1.022 122 Y HN 0.430 nan 8.280 nan 0.000 0.523 123 H N -1.994 117.119 119.070 0.071 0.000 3.367 123 H HA 0.280 4.835 4.556 -0.002 0.000 0.257 123 H C 0.986 176.407 175.328 0.154 0.000 1.201 123 H CA 0.378 56.423 56.048 -0.005 0.000 1.102 123 H CB 1.198 30.839 29.762 -0.202 0.000 1.656 123 H HN 0.358 nan 8.280 nan 0.000 0.662 124 G N 0.347 109.305 108.800 0.264 0.000 2.148 124 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.254 124 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.254 124 G C -0.399 174.686 174.900 0.309 0.000 0.981 124 G CA -0.199 45.050 45.100 0.249 0.000 0.670 124 G HN 0.217 nan 8.290 nan 0.000 0.528 125 W N 1.055 122.384 121.300 0.047 0.000 2.397 125 W HA 0.567 5.226 4.660 -0.001 0.000 0.327 125 W C 0.672 177.098 176.519 -0.155 0.000 1.421 125 W CA -0.053 57.248 57.345 -0.073 0.000 1.288 125 W CB 0.033 29.475 29.460 -0.030 0.000 1.312 125 W HN 0.650 nan 8.180 nan 0.000 0.559 126 A N 4.920 127.656 122.820 -0.139 0.000 2.312 126 A HA 0.834 5.153 4.320 -0.002 0.000 0.328 126 A C -1.676 175.678 177.584 -0.384 0.000 1.158 126 A CA -0.451 51.518 52.037 -0.114 0.000 0.821 126 A CB 0.758 19.733 19.000 -0.042 0.000 1.170 126 A HN 0.506 nan 8.150 nan 0.000 0.490 127 Y N 0.339 120.712 120.300 0.122 0.000 2.545 127 Y HA 0.426 4.975 4.550 -0.002 0.000 0.348 127 Y C 0.081 176.041 175.900 0.101 0.000 1.002 127 Y CA -1.064 57.093 58.100 0.095 0.000 1.039 127 Y CB 1.649 40.164 38.460 0.093 0.000 1.271 127 Y HN 0.824 nan 8.280 nan 0.000 0.467 128 D N 0.860 121.387 120.400 0.213 0.000 2.433 128 D HA 0.093 4.732 4.640 -0.002 0.000 0.255 128 D C 1.143 177.598 176.300 0.259 0.000 1.226 128 D CA -0.508 53.588 54.000 0.160 0.000 1.015 128 D CB 0.560 41.413 40.800 0.089 0.000 1.091 128 D HN 0.647 nan 8.370 nan 0.000 0.527 129 I N -3.788 116.915 120.570 0.222 0.000 2.916 129 I HA 0.027 4.196 4.170 -0.002 0.000 0.267 129 I C 1.621 177.947 176.117 0.349 0.000 1.263 129 I CA 0.959 62.475 61.300 0.362 0.000 1.471 129 I CB -0.371 37.771 38.000 0.237 0.000 1.089 129 I HN 0.293 nan 8.210 nan 0.000 0.468 130 A N 1.250 124.179 122.820 0.182 0.000 2.178 130 A HA 0.449 4.768 4.320 -0.002 0.000 0.211 130 A C 2.004 179.524 177.584 -0.107 0.000 1.157 130 A CA 0.642 52.745 52.037 0.110 0.000 0.780 130 A CB -0.547 18.496 19.000 0.072 0.000 0.828 130 A HN 0.801 nan 8.150 nan 0.000 0.476 131 G N -0.703 107.878 108.800 -0.366 0.000 2.157 131 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.239 131 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.239 131 G C 0.224 174.925 174.900 -0.332 0.000 0.982 131 G CA 0.437 44.888 45.100 -1.083 0.000 0.650 131 G HN 0.679 nan 8.290 nan 0.000 0.527 132 K N 0.459 120.830 120.400 -0.048 0.000 2.276 132 K HA 0.529 4.848 4.320 -0.002 0.000 0.283 132 K C 0.405 177.102 176.600 0.161 0.000 1.044 132 K CA -0.934 55.392 56.287 0.065 0.000 0.944 132 K CB 0.507 33.021 32.500 0.023 0.000 1.012 132 K HN 0.162 nan 8.250 nan 0.000 0.472 133 L N 6.598 127.904 121.223 0.139 0.000 2.500 133 L HA -0.016 4.323 4.340 -0.002 0.000 0.272 133 L C 0.542 177.319 176.870 -0.155 0.000 1.149 133 L CA 0.508 55.263 54.840 -0.143 0.000 0.897 133 L CB 0.936 42.947 42.059 -0.080 0.000 1.178 133 L HN 0.615 nan 8.230 nan 0.000 0.473 134 V N 1.432 121.226 119.914 -0.199 0.000 3.455 134 V HA 0.408 4.527 4.120 -0.002 0.000 0.250 134 V C 0.530 176.526 176.094 -0.162 0.000 1.230 134 V CA 0.033 62.254 62.300 -0.132 0.000 1.105 134 V CB -0.062 31.720 31.823 -0.068 0.000 0.850 134 V HN 0.827 nan 8.190 nan 0.000 0.461 135 N N 0.329 118.892 118.700 -0.229 0.000 2.397 135 N HA 0.445 5.184 4.740 -0.002 0.000 0.291 135 N C -1.884 173.420 175.510 -0.343 0.000 1.065 135 N CA -0.057 52.857 53.050 -0.227 0.000 0.884 135 N CB 2.886 41.281 38.487 -0.153 0.000 1.551 135 N HN 0.079 nan 8.380 nan 0.000 0.487 136 V N 4.558 124.239 119.914 -0.389 0.000 2.378 136 V HA 0.424 4.543 4.120 -0.002 0.000 0.288 136 V C -2.127 173.781 176.094 -0.311 0.000 1.016 136 V CA -1.677 60.274 62.300 -0.582 0.000 0.840 136 V CB 1.533 32.854 31.823 -0.837 0.000 0.994 136 V HN 0.571 nan 8.190 nan 0.000 0.431 137 P HA 0.198 nan 4.420 nan 0.000 0.265 137 P C -0.078 177.233 177.300 0.017 0.000 1.193 137 P CA 0.145 63.184 63.100 -0.101 0.000 0.765 137 P CB -0.046 31.701 31.700 0.078 0.000 0.823 138 F N -0.251 119.644 119.950 -0.092 0.000 3.027 138 F HA -0.234 4.292 4.527 -0.001 0.000 0.276 138 F C 1.547 177.266 175.800 -0.134 0.000 0.967 138 F CA 0.781 58.725 58.000 -0.093 0.000 0.929 138 F CB -1.797 37.158 39.000 -0.074 0.000 0.873 138 F HN 0.454 nan 8.300 nan 0.000 0.787 139 E N 0.952 121.116 120.200 -0.061 0.000 2.028 139 E HA -0.181 4.168 4.350 -0.002 0.000 0.190 139 E C 2.453 179.012 176.600 -0.068 0.000 0.984 139 E CA 1.522 57.853 56.400 -0.115 0.000 0.800 139 E CB 0.057 29.678 29.700 -0.133 0.000 0.758 139 E HN 0.578 nan 8.360 nan 0.000 0.448 140 K N 0.986 121.362 120.400 -0.040 0.000 2.148 140 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 140 K C 0.801 177.399 176.600 -0.003 0.000 1.050 140 K CA 1.567 57.842 56.287 -0.020 0.000 0.942 140 K CB -0.579 31.909 32.500 -0.020 0.000 0.724 140 K HN 0.131 nan 8.250 nan 0.000 0.446 141 E N 0.393 120.611 120.200 0.030 0.000 1.861 141 E HA 0.542 4.891 4.350 -0.002 0.000 0.263 141 E C 0.211 176.820 176.600 0.015 0.000 1.137 141 E CA 0.532 56.962 56.400 0.049 0.000 0.944 141 E CB -0.109 29.673 29.700 0.136 0.000 1.092 141 E HN 0.688 nan 8.360 nan 0.000 0.420 154 D N 4.144 124.175 120.400 -0.616 0.000 2.970 154 D HA 0.351 4.990 4.640 -0.002 0.000 0.230 154 D C -0.086 175.881 176.300 -0.555 0.000 1.276 154 D CA -0.442 53.316 54.000 -0.404 0.000 0.910 154 D CB 2.168 42.875 40.800 -0.155 0.000 1.590 154 D HN 0.598 nan 8.370 nan 0.000 0.551 155 K N 1.653 121.818 120.400 -0.391 0.000 2.148 155 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 155 K C 1.645 178.177 176.600 -0.114 0.000 1.050 155 K CA 1.081 57.215 56.287 -0.255 0.000 0.942 155 K CB 0.110 32.508 32.500 -0.170 0.000 0.724 155 K HN 0.423 nan 8.250 nan 0.000 0.446 156 A N 1.375 124.131 122.820 -0.106 0.000 2.067 156 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 156 A C 1.325 178.863 177.584 -0.076 0.000 1.158 156 A CA 1.200 53.197 52.037 -0.067 0.000 0.661 156 A CB -0.094 18.868 19.000 -0.062 0.000 0.801 156 A HN 0.263 nan 8.150 nan 0.000 0.452 157 E N -2.795 117.333 120.200 -0.120 0.000 2.499 157 E HA 0.080 4.429 4.350 -0.002 0.000 0.199 157 E C -0.587 175.772 176.600 -0.403 0.000 1.016 157 E CA -0.232 56.030 56.400 -0.230 0.000 0.933 157 E CB 0.124 29.671 29.700 -0.255 0.000 1.050 157 E HN 0.818 nan 8.360 nan 0.000 0.462 158 W N 0.260 121.510 121.300 -0.084 0.000 1.832 158 W HA 0.284 4.943 4.660 -0.002 0.000 0.297 158 W C 0.662 177.288 176.519 0.178 0.000 0.891 158 W CA -0.641 56.734 57.345 0.051 0.000 2.000 158 W CB 0.966 30.455 29.460 0.049 0.000 1.081 158 W HN -0.048 nan 8.180 nan 0.000 0.499 159 G N 2.079 111.029 108.800 0.251 0.000 2.539 159 G HA2 0.434 4.393 3.960 -0.002 0.000 0.258 159 G HA3 0.434 4.393 3.960 -0.002 0.000 0.258 159 G C -2.155 172.859 174.900 0.191 0.000 1.202 159 G CA -0.890 44.370 45.100 0.267 0.000 0.851 159 G HN -0.263 nan 8.290 nan 0.000 0.556 160 P HA 0.084 nan 4.420 nan 0.000 0.269 160 P C 0.025 177.397 177.300 0.120 0.000 1.215 160 P CA -0.667 62.499 63.100 0.109 0.000 0.780 160 P CB 0.982 32.720 31.700 0.063 0.000 0.898 161 L N 2.625 123.913 121.223 0.109 0.000 2.578 161 L HA -0.058 4.281 4.340 -0.002 0.000 0.279 161 L C 0.477 177.552 176.870 0.342 0.000 1.227 161 L CA 1.147 56.064 54.840 0.128 0.000 0.900 161 L CB -0.469 41.554 42.059 -0.060 0.000 1.144 161 L HN 0.309 nan 8.230 nan 0.000 0.496 162 Q N 3.732 123.716 119.800 0.306 0.000 2.235 162 Q HA 0.700 5.039 4.340 -0.002 0.000 0.256 162 Q C -0.679 175.511 176.000 0.317 0.000 0.951 162 Q CA -0.502 55.481 55.803 0.299 0.000 0.890 162 Q CB 1.855 30.695 28.738 0.169 0.000 1.279 162 Q HN 0.835 nan 8.270 nan 0.000 0.444 163 A N 2.089 124.947 122.820 0.063 0.000 2.330 163 A HA 0.620 4.939 4.320 -0.002 0.000 0.329 163 A C -0.458 177.051 177.584 -0.125 0.000 1.135 163 A CA -0.722 51.196 52.037 -0.199 0.000 0.817 163 A CB 0.956 19.438 19.000 -0.865 0.000 1.269 163 A HN 0.684 nan 8.150 nan 0.000 0.469 164 R N -0.011 120.392 120.500 -0.162 0.000 2.442 164 R HA 0.409 4.748 4.340 -0.002 0.000 0.291 164 R C -1.062 175.270 176.300 0.054 0.000 1.069 164 R CA -0.009 56.064 56.100 -0.045 0.000 1.022 164 R CB 0.627 30.884 30.300 -0.072 0.000 0.976 164 R HN 0.397 nan 8.270 nan 0.000 0.443 165 V N 2.464 122.473 119.914 0.157 0.000 2.409 165 V HA 0.644 4.763 4.120 -0.002 0.000 0.291 165 V C -0.143 176.086 176.094 0.224 0.000 1.020 165 V CA -0.720 61.696 62.300 0.193 0.000 0.848 165 V CB 1.424 33.300 31.823 0.088 0.000 0.990 165 V HN 0.928 nan 8.190 nan 0.000 0.430 166 A N 3.454 126.425 122.820 0.252 0.000 2.454 166 A HA 0.952 5.271 4.320 -0.002 0.000 0.302 166 A C -0.338 177.289 177.584 0.071 0.000 1.079 166 A CA -0.621 51.433 52.037 0.028 0.000 0.731 166 A CB 2.107 20.901 19.000 -0.343 0.000 1.299 166 A HN 0.651 nan 8.150 nan 0.000 0.413 167 T N 0.910 115.484 114.554 0.033 0.000 2.848 167 T HA 0.491 4.840 4.350 -0.002 0.000 0.285 167 T C -1.692 173.065 174.700 0.094 0.000 0.995 167 T CA 0.013 62.161 62.100 0.079 0.000 0.970 167 T CB 0.882 69.750 68.868 -0.001 0.000 0.976 167 T HN 0.485 nan 8.240 nan 0.000 0.441 168 Y N 2.964 123.298 120.300 0.056 0.000 2.447 168 Y HA 0.369 4.918 4.550 -0.001 0.000 0.325 168 Y C 0.368 176.273 175.900 0.007 0.000 0.976 168 Y CA -0.832 57.273 58.100 0.010 0.000 1.280 168 Y CB 0.385 38.843 38.460 -0.003 0.000 1.104 168 Y HN 0.746 nan 8.280 nan 0.000 0.486 169 K N 4.587 124.786 120.400 -0.336 0.000 3.278 169 K HA -0.275 4.044 4.320 -0.002 0.000 0.270 169 K C 0.973 177.509 176.600 -0.106 0.000 0.955 169 K CA 1.096 57.230 56.287 -0.255 0.000 0.723 169 K CB -1.396 30.897 32.500 -0.346 0.000 1.382 169 K HN 1.200 nan 8.250 nan 0.000 0.461 170 G N -0.794 107.900 108.800 -0.176 0.000 2.475 170 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.209 170 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.209 170 G C 0.119 174.713 174.900 -0.509 0.000 1.127 170 G CA -0.101 44.722 45.100 -0.461 0.000 0.681 170 G HN 0.201 nan 8.290 nan 0.000 0.517 171 L N 1.979 123.138 121.223 -0.107 0.000 2.416 171 L HA 0.534 4.873 4.340 -0.002 0.000 0.272 171 L C 0.394 177.235 176.870 -0.048 0.000 1.161 171 L CA -0.631 54.190 54.840 -0.033 0.000 0.845 171 L CB 1.426 43.541 42.059 0.093 0.000 1.119 171 L HN 0.057 nan 8.230 nan 0.000 0.464 172 V N 3.828 123.633 119.914 -0.181 0.000 2.370 172 V HA 0.408 4.527 4.120 -0.002 0.000 0.283 172 V C -0.214 175.729 176.094 -0.252 0.000 1.023 172 V CA -0.330 61.908 62.300 -0.103 0.000 0.857 172 V CB 1.045 32.828 31.823 -0.065 0.000 0.985 172 V HN 0.380 nan 8.190 nan 0.000 0.443 173 F N 2.294 122.295 119.950 0.085 0.000 2.556 173 F HA 0.895 5.421 4.527 -0.002 0.000 0.327 173 F C 0.384 176.351 175.800 0.278 0.000 1.059 173 F CA -0.617 57.492 58.000 0.181 0.000 0.953 173 F CB 2.102 41.222 39.000 0.201 0.000 1.227 173 F HN 0.579 nan 8.300 nan 0.000 0.478 174 A N 1.873 124.941 122.820 0.412 0.000 2.549 174 A HA 0.695 5.014 4.320 -0.002 0.000 0.297 174 A C -1.714 175.629 177.584 -0.402 0.000 1.061 174 A CA -0.626 51.429 52.037 0.029 0.000 0.690 174 A CB 1.852 20.728 19.000 -0.206 0.000 1.287 174 A HN 0.650 nan 8.150 nan 0.000 0.402 175 N N 0.673 118.881 118.700 -0.819 0.000 2.336 175 N HA 0.283 5.022 4.740 -0.002 0.000 0.290 175 N C -0.242 174.898 175.510 -0.616 0.000 1.058 175 N CA -0.534 51.934 53.050 -0.970 0.000 0.865 175 N CB 1.282 38.691 38.487 -1.796 0.000 1.581 175 N HN 0.725 nan 8.380 nan 0.000 0.480 176 W N 0.354 121.503 121.300 -0.253 0.000 2.436 176 W HA 0.081 4.740 4.660 -0.002 0.000 0.284 176 W C 0.717 177.160 176.519 -0.127 0.000 1.225 176 W CA -0.132 57.128 57.345 -0.142 0.000 1.271 176 W CB 0.231 29.644 29.460 -0.078 0.000 1.114 176 W HN 0.403 nan 8.180 nan 0.000 0.559 177 D N 0.481 120.924 120.400 0.072 0.000 2.317 177 D HA 0.032 4.671 4.640 -0.002 0.000 0.252 177 D C 1.301 177.565 176.300 -0.059 0.000 1.174 177 D CA 0.042 54.084 54.000 0.071 0.000 0.866 177 D CB 1.940 42.872 40.800 0.219 0.000 1.127 177 D HN -0.001 nan 8.370 nan 0.000 0.467 178 V N 1.896 121.805 119.914 -0.007 0.000 2.719 178 V HA -0.088 4.031 4.120 -0.002 0.000 0.252 178 V C 1.617 177.669 176.094 -0.069 0.000 1.065 178 V CA 0.991 63.271 62.300 -0.033 0.000 1.086 178 V CB -0.495 31.331 31.823 0.005 0.000 0.700 178 V HN 0.484 nan 8.190 nan 0.000 0.467 179 Q N 0.670 120.432 119.800 -0.064 0.000 2.403 179 Q HA 0.412 4.751 4.340 -0.002 0.000 0.203 179 Q C 1.136 176.846 176.000 -0.482 0.000 0.932 179 Q CA 0.412 56.151 55.803 -0.106 0.000 0.945 179 Q CB 0.379 29.171 28.738 0.091 0.000 1.045 179 Q HN 0.784 nan 8.270 nan 0.000 0.511 180 A N 2.920 125.284 122.820 -0.760 0.000 2.425 180 A HA 0.270 4.589 4.320 -0.002 0.000 0.242 180 A C -2.075 175.141 177.584 -0.614 0.000 1.077 180 A CA -1.046 50.182 52.037 -1.348 0.000 0.781 180 A CB -0.203 18.228 19.000 -0.948 0.000 1.020 180 A HN 0.016 nan 8.150 nan 0.000 0.494 181 P HA 0.159 nan 4.420 nan 0.000 0.270 181 P C -0.708 176.674 177.300 0.137 0.000 1.223 181 P CA -0.177 62.849 63.100 -0.123 0.000 0.785 181 P CB 0.238 31.882 31.700 -0.094 0.000 0.923 182 D N 0.543 120.988 120.400 0.075 0.000 2.361 182 D HA -0.047 4.592 4.640 -0.002 0.000 0.239 182 D C 1.312 177.507 176.300 -0.175 0.000 1.200 182 D CA -0.522 53.503 54.000 0.042 0.000 0.915 182 D CB 0.135 40.919 40.800 -0.027 0.000 1.170 182 D HN 0.082 nan 8.370 nan 0.000 0.444 183 L N 0.223 121.044 121.223 -0.669 0.000 2.043 183 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 183 L C 2.007 178.643 176.870 -0.389 0.000 1.075 183 L CA 1.834 56.085 54.840 -0.982 0.000 0.752 183 L CB -0.703 40.671 42.059 -1.141 0.000 0.891 183 L HN 0.443 nan 8.230 nan 0.000 0.432 184 E N -0.959 119.112 120.200 -0.215 0.000 2.077 184 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 184 E C 2.044 178.626 176.600 -0.029 0.000 0.989 184 E CA 1.905 58.258 56.400 -0.079 0.000 0.800 184 E CB -0.617 29.068 29.700 -0.025 0.000 0.746 184 E HN 0.552 nan 8.360 nan 0.000 0.452 185 T N 0.507 115.052 114.554 -0.014 0.000 2.985 185 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 185 T C 1.674 176.438 174.700 0.108 0.000 1.076 185 T CA 0.611 62.719 62.100 0.013 0.000 1.135 185 T CB -0.330 68.515 68.868 -0.038 0.000 0.890 185 T HN 0.183 nan 8.240 nan 0.000 0.480 186 Y N 2.018 122.344 120.300 0.044 0.000 2.181 186 Y HA -0.024 4.525 4.550 -0.002 0.000 0.288 186 Y C 1.889 178.047 175.900 0.430 0.000 1.146 186 Y CA 1.096 59.397 58.100 0.334 0.000 1.164 186 Y CB -0.432 38.159 38.460 0.217 0.000 0.982 186 Y HN 0.111 nan 8.280 nan 0.000 0.515 187 L N -0.777 120.539 121.223 0.156 0.000 2.093 187 L HA 0.055 4.394 4.340 -0.002 0.000 0.208 187 L C 1.966 178.946 176.870 0.183 0.000 1.085 187 L CA 0.700 55.517 54.840 -0.037 0.000 0.755 187 L CB -1.298 40.595 42.059 -0.277 0.000 0.904 187 L HN 0.487 nan 8.230 nan 0.000 0.435 188 G N 1.416 110.323 108.800 0.178 0.000 2.531 188 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.274 188 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.274 188 G C 0.250 175.262 174.900 0.188 0.000 1.159 188 G CA 0.333 45.560 45.100 0.211 0.000 0.969 188 G HN 0.483 nan 8.290 nan 0.000 0.554 189 D N 1.311 121.871 120.400 0.267 0.000 2.324 189 D HA 0.470 5.109 4.640 -0.002 0.000 0.235 189 D C 1.862 178.325 176.300 0.271 0.000 1.095 189 D CA 1.400 55.551 54.000 0.252 0.000 0.871 189 D CB -0.322 40.658 40.800 0.300 0.000 0.906 189 D HN 0.992 nan 8.370 nan 0.000 0.522 190 A N 0.460 123.481 122.820 0.336 0.000 2.123 190 A HA 0.034 4.353 4.320 -0.002 0.000 0.214 190 A C 2.163 179.804 177.584 0.095 0.000 1.152 190 A CA 0.219 52.439 52.037 0.306 0.000 0.728 190 A CB -0.263 18.968 19.000 0.384 0.000 0.814 190 A HN 0.054 nan 8.150 nan 0.000 0.464 191 R N 0.503 121.005 120.500 0.003 0.000 2.096 191 R HA -0.133 4.206 4.340 -0.002 0.000 0.240 191 R C -0.676 175.621 176.300 -0.004 0.000 1.139 191 R CA 2.333 58.403 56.100 -0.051 0.000 0.952 191 R CB -1.403 28.909 30.300 0.020 0.000 0.854 191 R HN 0.455 nan 8.270 nan 0.000 0.436 192 P HA -0.187 nan 4.420 nan 0.000 0.218 192 P C 0.652 177.723 177.300 -0.381 0.000 1.148 192 P CA 1.559 64.484 63.100 -0.292 0.000 0.822 192 P CB -0.073 31.323 31.700 -0.507 0.000 0.784 193 Y N -1.002 119.173 120.300 -0.208 0.000 2.457 193 Y HA 0.087 4.636 4.550 -0.002 0.000 0.292 193 Y C 2.755 178.663 175.900 0.012 0.000 1.125 193 Y CA 0.621 58.605 58.100 -0.194 0.000 1.254 193 Y CB -0.787 37.491 38.460 -0.304 0.000 1.012 193 Y HN -0.177 nan 8.280 nan 0.000 0.555 194 M N -0.612 119.101 119.600 0.188 0.000 2.349 194 M HA -0.125 4.354 4.480 -0.002 0.000 0.266 194 M C 0.850 177.247 176.300 0.161 0.000 1.076 194 M CA 1.145 56.575 55.300 0.216 0.000 1.126 194 M CB -0.050 32.620 32.600 0.117 0.000 1.392 194 M HN 0.063 nan 8.290 nan 0.000 0.440 195 D N 0.212 120.684 120.400 0.120 0.000 2.312 195 D HA -0.065 4.574 4.640 -0.002 0.000 0.211 195 D C 2.008 178.318 176.300 0.017 0.000 0.964 195 D CA 0.841 54.888 54.000 0.079 0.000 0.877 195 D CB -0.124 40.708 40.800 0.053 0.000 0.924 195 D HN 0.151 nan 8.370 nan 0.000 0.515 196 V N 0.553 120.478 119.914 0.018 0.000 2.490 196 V HA -0.177 3.942 4.120 -0.002 0.000 0.250 196 V C 2.216 178.386 176.094 0.127 0.000 1.061 196 V CA 1.264 63.584 62.300 0.032 0.000 1.064 196 V CB -0.301 31.564 31.823 0.069 0.000 0.670 196 V HN 0.238 nan 8.190 nan 0.000 0.461 197 M N -1.386 118.301 119.600 0.145 0.000 2.552 197 M HA 0.153 4.632 4.480 -0.002 0.000 0.264 197 M C 1.767 178.106 176.300 0.064 0.000 1.159 197 M CA 1.338 56.727 55.300 0.149 0.000 1.176 197 M CB 0.357 33.013 32.600 0.094 0.000 1.327 197 M HN 0.227 nan 8.290 nan 0.000 0.481 198 L N -1.140 120.110 121.223 0.045 0.000 2.388 198 L HA 0.106 4.445 4.340 -0.002 0.000 0.209 198 L C 0.678 177.550 176.870 0.003 0.000 1.061 198 L CA 0.404 55.263 54.840 0.032 0.000 0.834 198 L CB 0.060 42.159 42.059 0.066 0.000 1.029 198 L HN 0.097 nan 8.230 nan 0.000 0.473 199 D N -0.295 120.103 120.400 -0.003 0.000 2.738 199 D HA 0.084 4.723 4.640 -0.002 0.000 0.246 199 D C 1.640 177.913 176.300 -0.045 0.000 1.270 199 D CA 0.063 54.044 54.000 -0.031 0.000 0.833 199 D CB 0.297 41.086 40.800 -0.019 0.000 1.040 199 D HN -0.026 nan 8.370 nan 0.000 0.487 200 R N -0.793 119.675 120.500 -0.053 0.000 2.119 200 R HA 0.068 4.407 4.340 -0.002 0.000 0.222 200 R C 0.706 176.958 176.300 -0.080 0.000 1.088 200 R CA 0.923 56.966 56.100 -0.094 0.000 0.984 200 R CB 0.174 30.407 30.300 -0.112 0.000 0.884 200 R HN 0.244 nan 8.270 nan 0.000 0.447 201 T N -3.056 111.470 114.554 -0.047 0.000 2.906 201 T HA 0.291 4.640 4.350 -0.002 0.000 0.295 201 T C -2.286 172.393 174.700 -0.035 0.000 1.075 201 T CA -1.913 60.165 62.100 -0.037 0.000 1.005 201 T CB 2.481 71.343 68.868 -0.010 0.000 1.136 201 T HN -0.229 nan 8.240 nan 0.000 0.498 202 P HA 0.005 nan 4.420 nan 0.000 0.220 202 P C 1.460 178.741 177.300 -0.031 0.000 1.148 202 P CA 0.955 64.032 63.100 -0.038 0.000 0.803 202 P CB -0.292 31.387 31.700 -0.036 0.000 0.782 203 A N -0.336 122.473 122.820 -0.018 0.000 2.066 203 A HA 0.348 4.667 4.320 -0.002 0.000 0.218 203 A C 1.311 178.893 177.584 -0.005 0.000 1.157 203 A CA 1.132 53.164 52.037 -0.009 0.000 0.670 203 A CB -1.318 17.683 19.000 0.002 0.000 0.804 203 A HN 0.418 nan 8.150 nan 0.000 0.453 204 G N -1.446 107.350 108.800 -0.006 0.000 2.782 204 G HA2 0.030 3.989 3.960 -0.002 0.000 0.228 204 G HA3 0.030 3.989 3.960 -0.002 0.000 0.228 204 G C 0.108 175.025 174.900 0.029 0.000 1.372 204 G CA 0.026 45.129 45.100 0.005 0.000 0.862 204 G HN 1.473 nan 8.290 nan 0.000 0.547 205 T N -2.903 111.690 114.554 0.066 0.000 2.902 205 T HA 0.730 5.079 4.350 -0.002 0.000 0.280 205 T C -0.017 174.702 174.700 0.031 0.000 0.992 205 T CA -0.033 62.088 62.100 0.036 0.000 1.015 205 T CB 2.063 70.943 68.868 0.021 0.000 1.044 205 T HN 2.076 nan 8.240 nan 0.000 0.520 206 V N 0.391 120.214 119.914 -0.152 0.000 2.760 206 V HA 0.720 4.839 4.120 -0.002 0.000 0.309 206 V C -0.301 175.541 176.094 -0.420 0.000 1.077 206 V CA -0.911 61.242 62.300 -0.245 0.000 0.910 206 V CB 1.508 33.281 31.823 -0.084 0.000 1.008 206 V HN 1.429 nan 8.190 nan 0.000 0.424 207 A N 6.911 129.377 122.820 -0.590 0.000 2.409 207 A HA 0.628 4.947 4.320 -0.002 0.000 0.262 207 A C 0.021 177.514 177.584 -0.151 0.000 1.113 207 A CA -0.264 51.553 52.037 -0.366 0.000 0.790 207 A CB -0.008 18.652 19.000 -0.566 0.000 1.046 207 A HN 0.844 nan 8.150 nan 0.000 0.496 208 I N 2.058 122.615 120.570 -0.022 0.000 2.754 208 I HA 0.137 4.306 4.170 -0.002 0.000 0.285 208 I C 1.528 177.683 176.117 0.063 0.000 1.166 208 I CA 0.244 61.560 61.300 0.027 0.000 1.417 208 I CB 0.639 38.679 38.000 0.066 0.000 1.382 208 I HN 0.776 nan 8.210 nan 0.000 0.588 209 G N 3.689 112.517 108.800 0.047 0.000 2.484 209 G HA2 0.410 4.369 3.960 -0.002 0.000 0.235 209 G HA3 0.410 4.369 3.960 -0.002 0.000 0.235 209 G C 0.242 175.191 174.900 0.082 0.000 1.282 209 G CA 0.372 45.506 45.100 0.057 0.000 0.857 209 G HN 1.186 nan 8.290 nan 0.000 0.571 210 G N 0.244 109.088 108.800 0.074 0.000 3.019 210 G HA2 0.177 4.136 3.960 -0.002 0.000 0.686 210 G HA3 0.177 4.136 3.960 -0.002 0.000 0.686 210 G C -0.463 174.499 174.900 0.104 0.000 1.056 210 G CA 0.038 45.177 45.100 0.064 0.000 0.774 210 G HN 1.278 nan 8.290 nan 0.000 0.583 211 M N 3.348 122.972 119.600 0.041 0.000 2.093 211 M HA 0.467 4.946 4.480 -0.002 0.000 0.297 211 M C 0.498 176.810 176.300 0.020 0.000 0.938 211 M CA -0.852 54.487 55.300 0.065 0.000 0.920 211 M CB 1.124 33.690 32.600 -0.057 0.000 1.517 211 M HN 0.721 nan 8.290 nan 0.000 0.427 212 Q N 4.217 124.104 119.800 0.146 0.000 2.304 212 Q HA 0.399 4.738 4.340 -0.002 0.000 0.260 212 Q C -1.403 174.715 176.000 0.197 0.000 0.965 212 Q CA -0.258 55.668 55.803 0.205 0.000 0.898 212 Q CB 1.060 30.008 28.738 0.350 0.000 1.196 212 Q HN 0.594 nan 8.270 nan 0.000 0.402 213 K N 3.138 123.611 120.400 0.122 0.000 2.426 213 K HA 0.572 4.891 4.320 -0.002 0.000 0.254 213 K C -1.467 175.336 176.600 0.339 0.000 0.936 213 K CA -0.540 55.735 56.287 -0.019 0.000 0.801 213 K CB 1.293 33.488 32.500 -0.508 0.000 1.139 213 K HN 0.788 nan 8.250 nan 0.000 0.424 214 W N -0.060 121.327 121.300 0.146 0.000 3.075 214 W HA 0.638 5.297 4.660 -0.002 0.000 0.334 214 W C -1.814 174.846 176.519 0.234 0.000 1.243 214 W CA -1.123 56.323 57.345 0.167 0.000 1.170 214 W CB 0.517 30.067 29.460 0.151 0.000 1.452 214 W HN 0.087 nan 8.180 nan 0.000 0.572 215 V N 3.221 123.360 119.914 0.375 0.000 2.417 215 V HA 0.472 4.591 4.120 -0.002 0.000 0.291 215 V C -0.191 176.086 176.094 0.305 0.000 1.024 215 V CA -0.858 61.594 62.300 0.252 0.000 0.861 215 V CB 1.117 33.059 31.823 0.197 0.000 0.985 215 V HN 0.514 nan 8.190 nan 0.000 0.436 216 I N 6.969 127.694 120.570 0.259 0.000 2.418 216 I HA 0.373 4.542 4.170 -0.002 0.000 0.287 216 I C -2.261 173.974 176.117 0.197 0.000 1.008 216 I CA -2.056 59.416 61.300 0.286 0.000 1.104 216 I CB 2.742 40.986 38.000 0.406 0.000 1.264 216 I HN 0.423 nan 8.210 nan 0.000 0.438 217 P HA 0.068 nan 4.420 nan 0.000 0.241 217 P C -0.581 176.782 177.300 0.106 0.000 1.760 217 P CA -0.015 63.151 63.100 0.111 0.000 1.081 217 P CB -0.406 31.347 31.700 0.089 0.000 1.975 218 C N 0.404 119.771 119.300 0.111 0.000 3.288 218 C HA 0.517 4.976 4.460 -0.002 0.000 0.318 218 C C -0.248 174.797 174.990 0.092 0.000 1.356 218 C CA -1.171 57.906 59.018 0.097 0.000 1.359 218 C CB 1.366 29.166 27.740 0.100 0.000 1.688 218 C HN 0.318 nan 8.230 nan 0.000 0.467 219 N N 1.403 120.195 118.700 0.153 0.000 2.508 219 N HA 0.106 4.845 4.740 -0.002 0.000 0.264 219 N C 1.172 176.630 175.510 -0.086 0.000 1.216 219 N CA 0.180 53.274 53.050 0.073 0.000 0.943 219 N CB 0.784 39.290 38.487 0.031 0.000 1.113 219 N HN 1.016 nan 8.380 nan 0.000 0.447 220 W N 4.340 125.573 121.300 -0.112 0.000 2.374 220 W HA -0.056 4.603 4.660 -0.002 0.000 0.288 220 W C 0.852 177.130 176.519 -0.402 0.000 1.218 220 W CA 0.355 57.553 57.345 -0.244 0.000 1.245 220 W CB -0.484 28.973 29.460 -0.005 0.000 1.126 220 W HN 0.504 nan 8.180 nan 0.000 0.545 221 K N 0.298 120.006 120.400 -1.152 0.000 2.148 221 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 221 K C 1.939 178.129 176.600 -0.683 0.000 1.050 221 K CA 1.605 57.199 56.287 -1.156 0.000 0.942 221 K CB -0.672 31.068 32.500 -1.267 0.000 0.724 221 K HN 0.084 nan 8.250 nan 0.000 0.446 222 F N 1.042 120.641 119.950 -0.585 0.000 2.134 222 F HA -0.240 4.286 4.527 -0.002 0.000 0.299 222 F C 2.560 177.793 175.800 -0.945 0.000 1.097 222 F CA 1.032 58.609 58.000 -0.706 0.000 1.264 222 F CB -0.232 38.231 39.000 -0.895 0.000 1.001 222 F HN 0.059 nan 8.300 nan 0.000 0.479 223 A N -0.138 121.975 122.820 -1.178 0.000 1.897 223 A HA 0.013 4.332 4.320 -0.002 0.000 0.215 223 A C 2.313 179.433 177.584 -0.773 0.000 1.181 223 A CA 1.369 52.486 52.037 -1.533 0.000 0.620 223 A CB -1.150 16.329 19.000 -2.536 0.000 0.821 223 A HN 0.297 nan 8.150 nan 0.000 0.443 224 A N -0.323 122.106 122.820 -0.652 0.000 1.898 224 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 224 A C 2.058 179.628 177.584 -0.023 0.000 1.181 224 A CA 1.712 53.674 52.037 -0.125 0.000 0.620 224 A CB -0.512 18.486 19.000 -0.004 0.000 0.819 224 A HN 0.627 nan 8.150 nan 0.000 0.442 225 E N -0.568 119.527 120.200 -0.175 0.000 2.106 225 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 225 E C 2.186 178.796 176.600 0.017 0.000 0.984 225 E CA 1.195 57.529 56.400 -0.109 0.000 0.806 225 E CB -0.168 29.459 29.700 -0.121 0.000 0.750 225 E HN 0.751 nan 8.360 nan 0.000 0.458 226 Q N -0.520 119.307 119.800 0.046 0.000 2.050 226 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 226 Q C 1.760 177.747 176.000 -0.021 0.000 0.980 226 Q CA 1.544 57.368 55.803 0.035 0.000 0.840 226 Q CB -0.092 28.739 28.738 0.156 0.000 0.898 226 Q HN 0.298 nan 8.270 nan 0.000 0.424 227 F N -0.898 119.101 119.950 0.082 0.000 2.661 227 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 227 F C 2.304 178.234 175.800 0.217 0.000 1.137 227 F CA 0.217 58.306 58.000 0.148 0.000 1.454 227 F CB -0.339 38.815 39.000 0.257 0.000 1.103 227 F HN 0.280 nan 8.300 nan 0.000 0.577 228 C N -0.534 118.931 119.300 0.275 0.000 2.543 228 C HA -0.021 4.438 4.460 -0.002 0.000 0.281 228 C C 2.614 177.744 174.990 0.235 0.000 1.276 228 C CA 1.569 60.707 59.018 0.200 0.000 1.700 228 C CB -0.927 26.863 27.740 0.084 0.000 2.093 228 C HN 0.484 nan 8.230 nan 0.000 0.488 229 S N -1.872 113.922 115.700 0.157 0.000 2.744 229 S HA 0.145 4.614 4.470 -0.002 0.000 0.265 229 S C -0.119 174.529 174.600 0.080 0.000 1.065 229 S CA 0.111 58.406 58.200 0.159 0.000 1.191 229 S CB -0.356 62.871 63.200 0.045 0.000 1.150 229 S HN 0.532 nan 8.310 nan 0.000 0.646 230 D N 1.836 122.194 120.400 -0.071 0.000 2.631 230 D HA 0.323 4.962 4.640 -0.002 0.000 0.227 230 D C 0.594 176.882 176.300 -0.020 0.000 1.146 230 D CA -0.198 53.805 54.000 0.005 0.000 1.009 230 D CB 0.638 41.447 40.800 0.015 0.000 1.057 230 D HN 0.322 nan 8.370 nan 0.000 0.509 231 M N 2.367 121.985 119.600 0.031 0.000 2.447 231 M HA 0.006 4.485 4.480 -0.002 0.000 0.264 231 M C 1.410 177.963 176.300 0.421 0.000 1.095 231 M CA 0.774 56.142 55.300 0.114 0.000 1.125 231 M CB -0.247 32.340 32.600 -0.022 0.000 1.389 231 M HN 0.413 nan 8.290 nan 0.000 0.459 232 Y N 0.426 120.930 120.300 0.340 0.000 2.102 232 Y HA -0.450 4.099 4.550 -0.002 0.000 0.280 232 Y C 2.685 178.670 175.900 0.141 0.000 1.178 232 Y CA 2.161 60.409 58.100 0.247 0.000 1.146 232 Y CB -0.329 38.228 38.460 0.162 0.000 0.968 232 Y HN 0.565 nan 8.280 nan 0.000 0.504 233 H N -0.802 118.311 119.070 0.073 0.000 2.387 233 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 233 H C 2.026 177.373 175.328 0.032 0.000 1.090 233 H CA 1.361 57.379 56.048 -0.051 0.000 1.332 233 H CB -0.780 28.970 29.762 -0.021 0.000 1.386 233 H HN 0.414 nan 8.280 nan 0.000 0.516 234 A N 1.028 123.529 122.820 -0.533 0.000 1.968 234 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 234 A C 2.698 180.334 177.584 0.086 0.000 1.169 234 A CA 1.016 52.943 52.037 -0.185 0.000 0.638 234 A CB -0.951 17.995 19.000 -0.091 0.000 0.812 234 A HN 0.592 nan 8.150 nan 0.000 0.446 235 G N -1.174 107.725 108.800 0.165 0.000 2.880 235 G HA2 0.193 4.152 3.960 -0.002 0.000 0.209 235 G HA3 0.193 4.152 3.960 -0.002 0.000 0.209 235 G C 1.194 176.057 174.900 -0.061 0.000 1.157 235 G CA 1.522 46.727 45.100 0.174 0.000 0.779 235 G HN 0.613 nan 8.290 nan 0.000 0.539 236 T N -2.236 112.228 114.554 -0.150 0.000 3.422 236 T HA 0.151 4.500 4.350 -0.002 0.000 0.192 236 T C 2.132 176.739 174.700 -0.155 0.000 0.857 236 T CA 1.636 63.605 62.100 -0.218 0.000 1.400 236 T CB 0.022 68.645 68.868 -0.409 0.000 1.864 236 T HN 0.098 nan 8.240 nan 0.000 0.415 237 T N -1.453 112.993 114.554 -0.179 0.000 3.019 237 T HA 0.154 4.503 4.350 -0.002 0.000 0.247 237 T C 2.087 176.680 174.700 -0.177 0.000 0.992 237 T CA 0.798 62.805 62.100 -0.154 0.000 1.036 237 T CB -0.951 67.827 68.868 -0.151 0.000 1.063 237 T HN 0.350 nan 8.240 nan 0.000 0.476 238 T N 1.808 116.223 114.554 -0.231 0.000 2.685 238 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 238 T C 1.011 175.411 174.700 -0.500 0.000 1.034 238 T CA 1.615 63.487 62.100 -0.380 0.000 1.149 238 T CB -0.397 68.219 68.868 -0.419 0.000 0.860 238 T HN 0.536 nan 8.240 nan 0.000 0.449 239 H N -0.164 118.850 119.070 -0.094 0.000 2.475 239 H HA 0.397 4.952 4.556 -0.002 0.000 0.276 239 H C 1.526 176.739 175.328 -0.191 0.000 1.126 239 H CA -0.295 55.666 56.048 -0.145 0.000 1.023 239 H CB -0.112 29.666 29.762 0.027 0.000 1.669 239 H HN 0.273 nan 8.280 nan 0.000 0.573 240 L N 0.732 121.907 121.223 -0.079 0.000 2.042 240 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 240 L C 2.532 179.326 176.870 -0.127 0.000 1.076 240 L CA 1.926 56.715 54.840 -0.084 0.000 0.749 240 L CB -0.294 41.715 42.059 -0.083 0.000 0.893 240 L HN 0.275 nan 8.230 nan 0.000 0.432 241 S N -0.622 114.982 115.700 -0.160 0.000 2.428 241 S HA -0.064 4.405 4.470 -0.002 0.000 0.230 241 S C 2.029 176.460 174.600 -0.281 0.000 1.014 241 S CA 0.716 58.808 58.200 -0.180 0.000 0.957 241 S CB -0.723 62.383 63.200 -0.157 0.000 0.784 241 S HN 0.424 nan 8.310 nan 0.000 0.499 242 G N 2.331 110.853 108.800 -0.463 0.000 2.394 242 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.215 242 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.215 242 G C 1.388 175.844 174.900 -0.738 0.000 1.165 242 G CA 0.820 45.339 45.100 -0.968 0.000 0.784 242 G HN 0.459 nan 8.290 nan 0.000 0.535 243 I N 0.618 120.958 120.570 -0.383 0.000 2.179 243 I HA -0.102 4.067 4.170 -0.002 0.000 0.242 243 I C 2.668 178.743 176.117 -0.070 0.000 1.088 243 I CA 0.798 62.065 61.300 -0.055 0.000 1.357 243 I CB -1.091 36.925 38.000 0.027 0.000 1.051 243 I HN 0.142 nan 8.210 nan 0.000 0.409 244 L N 1.533 122.690 121.223 -0.110 0.000 2.079 244 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 244 L C 2.511 179.330 176.870 -0.085 0.000 1.081 244 L CA 2.080 56.869 54.840 -0.085 0.000 0.752 244 L CB -0.617 41.386 42.059 -0.094 0.000 0.896 244 L HN 0.202 nan 8.230 nan 0.000 0.433 245 A N -1.181 121.565 122.820 -0.124 0.000 2.067 245 A HA 0.052 4.371 4.320 -0.002 0.000 0.219 245 A C 2.196 179.744 177.584 -0.060 0.000 1.158 245 A CA 1.195 53.168 52.037 -0.106 0.000 0.661 245 A CB -1.050 17.859 19.000 -0.152 0.000 0.801 245 A HN 0.520 nan 8.150 nan 0.000 0.452 246 G N -0.161 108.622 108.800 -0.029 0.000 2.662 246 G HA2 0.319 4.278 3.960 -0.002 0.000 0.212 246 G HA3 0.319 4.278 3.960 -0.002 0.000 0.212 246 G C 0.734 175.643 174.900 0.016 0.000 1.141 246 G CA 0.475 45.587 45.100 0.019 0.000 0.797 246 G HN 0.651 nan 8.290 nan 0.000 0.531 247 I N -0.879 119.692 120.570 0.002 0.000 2.713 247 I HA 0.525 4.694 4.170 -0.002 0.000 0.300 247 I C -2.476 173.638 176.117 -0.005 0.000 1.009 247 I CA -2.510 58.792 61.300 0.003 0.000 1.305 247 I CB 0.848 38.848 38.000 -0.000 0.000 1.430 247 I HN -0.252 nan 8.210 nan 0.000 0.546 248 P HA 0.114 nan 4.420 nan 0.000 0.267 248 P C -2.013 175.280 177.300 -0.011 0.000 1.200 248 P CA -0.997 62.100 63.100 -0.005 0.000 0.772 248 P CB -0.174 31.526 31.700 -0.000 0.000 0.855 249 P HA -0.163 nan 4.420 nan 0.000 0.223 249 P C 0.616 177.907 177.300 -0.015 0.000 1.144 249 P CA 1.392 64.482 63.100 -0.018 0.000 0.783 249 P CB 0.234 31.924 31.700 -0.018 0.000 0.771 250 E N -1.255 118.938 120.200 -0.011 0.000 2.318 250 E HA 0.082 4.431 4.350 -0.002 0.000 0.193 250 E C 0.664 177.258 176.600 -0.009 0.000 0.998 250 E CA 0.671 57.065 56.400 -0.009 0.000 0.859 250 E CB -0.319 29.377 29.700 -0.006 0.000 0.812 250 E HN 0.301 nan 8.360 nan 0.000 0.492 251 M N 0.540 120.135 119.600 -0.009 0.000 2.598 251 M HA 0.294 4.773 4.480 -0.002 0.000 0.317 251 M C -0.664 175.627 176.300 -0.014 0.000 1.179 251 M CA -0.819 54.476 55.300 -0.009 0.000 0.936 251 M CB 1.995 34.592 32.600 -0.005 0.000 1.713 251 M HN -0.147 nan 8.290 nan 0.000 0.460 252 D N 0.071 120.462 120.400 -0.015 0.000 2.624 252 D HA 0.405 5.044 4.640 -0.002 0.000 0.257 252 D C 0.231 176.520 176.300 -0.018 0.000 1.167 252 D CA -0.734 53.254 54.000 -0.020 0.000 1.086 252 D CB 0.297 41.083 40.800 -0.023 0.000 1.210 252 D HN 0.507 nan 8.370 nan 0.000 0.631 253 L N 0.182 121.391 121.223 -0.023 0.000 2.700 253 L HA -0.002 4.337 4.340 -0.002 0.000 0.240 253 L C 1.537 178.399 176.870 -0.014 0.000 1.162 253 L CA 0.401 55.229 54.840 -0.020 0.000 0.874 253 L CB -0.548 41.494 42.059 -0.028 0.000 1.001 253 L HN 0.271 nan 8.230 nan 0.000 0.447 254 S N -0.469 115.223 115.700 -0.013 0.000 2.325 254 S HA -0.185 4.283 4.470 -0.002 0.000 0.214 254 S C 2.474 177.071 174.600 -0.004 0.000 1.031 254 S CA 1.296 59.490 58.200 -0.009 0.000 0.972 254 S CB -0.342 62.852 63.200 -0.009 0.000 0.908 254 S HN 0.570 nan 8.310 nan 0.000 0.453 255 Q N 1.097 120.895 119.800 -0.003 0.000 2.061 255 Q HA 0.274 4.613 4.340 -0.002 0.000 0.204 255 Q C 1.228 177.229 176.000 0.003 0.000 0.984 255 Q CA 1.459 57.262 55.803 0.001 0.000 0.846 255 Q CB -1.136 nan 28.738 nan 0.000 0.902 255 Q HN 0.705 nan 8.270 nan 0.000 0.421 256 A N 0.083 122.904 122.820 0.003 0.000 2.331 256 A HA 0.598 4.917 4.320 -0.002 0.000 0.283 256 A C -0.179 177.407 177.584 0.004 0.000 1.142 256 A CA -0.185 51.855 52.037 0.006 0.000 0.812 256 A CB 0.986 19.992 19.000 0.010 0.000 1.074 256 A HN 0.510 nan 8.150 nan 0.000 0.497 257 Q N 0.834 120.636 119.800 0.004 0.000 2.496 257 Q HA 0.660 4.999 4.340 -0.002 0.000 0.286 257 Q C -0.903 175.095 176.000 -0.004 0.000 1.103 257 Q CA -0.579 55.225 55.803 0.002 0.000 0.813 257 Q CB 1.418 30.159 28.738 0.005 0.000 1.444 257 Q HN 0.683 nan 8.270 nan 0.000 0.443 258 I N 2.878 123.449 120.570 0.002 0.000 2.556 258 I HA 0.224 4.393 4.170 -0.002 0.000 0.284 258 I C -1.885 174.213 176.117 -0.031 0.000 1.114 258 I CA -1.608 59.694 61.300 0.002 0.000 1.418 258 I CB 0.301 38.319 38.000 0.029 0.000 1.394 258 I HN 0.440 nan 8.210 nan 0.000 0.552 259 P HA 0.090 nan 4.420 nan 0.000 0.268 259 P C 0.419 177.674 177.300 -0.074 0.000 1.204 259 P CA -0.115 62.781 63.100 -0.340 0.000 0.768 259 P CB 0.653 31.655 31.700 -1.163 0.000 0.842 260 T N -1.572 113.011 114.554 0.049 0.000 2.969 260 T HA 0.201 4.550 4.350 -0.002 0.000 0.258 260 T C 0.359 175.230 174.700 0.285 0.000 0.962 260 T CA -0.214 62.060 62.100 0.291 0.000 0.903 260 T CB 0.065 69.089 68.868 0.260 0.000 1.177 260 T HN 0.143 nan 8.240 nan 0.000 0.511 261 K N 1.526 122.025 120.400 0.164 0.000 2.234 261 K HA 0.669 4.988 4.320 -0.002 0.000 0.282 261 K C 0.188 176.879 176.600 0.152 0.000 1.039 261 K CA -0.226 56.175 56.287 0.189 0.000 0.928 261 K CB 1.411 34.006 32.500 0.158 0.000 1.039 261 K HN 0.462 nan 8.250 nan 0.000 0.470 262 G N 1.632 110.459 108.800 0.044 0.000 2.320 262 G HA2 0.081 4.040 3.960 -0.002 0.000 0.297 262 G HA3 0.081 4.040 3.960 -0.002 0.000 0.297 262 G C -1.803 172.792 174.900 -0.508 0.000 1.344 262 G CA -0.869 44.081 45.100 -0.249 0.000 0.851 262 G HN 0.521 nan 8.290 nan 0.000 0.567 263 N N -0.466 117.583 118.700 -1.085 0.000 2.525 263 N HA 0.544 5.283 4.740 -0.002 0.000 0.270 263 N C -1.310 173.245 175.510 -1.591 0.000 1.321 263 N CA -0.603 51.753 53.050 -1.157 0.000 0.797 263 N CB 2.661 40.541 38.487 -1.012 0.000 1.529 263 N HN 0.697 nan 8.380 nan 0.000 0.491 264 Q N 0.994 120.215 119.800 -0.965 0.000 2.356 264 Q HA 0.428 4.767 4.340 -0.002 0.000 0.270 264 Q C -1.789 174.022 176.000 -0.314 0.000 1.058 264 Q CA -0.647 54.742 55.803 -0.690 0.000 0.802 264 Q CB 1.845 30.340 28.738 -0.407 0.000 1.303 264 Q HN 0.535 nan 8.270 nan 0.000 0.444 265 F N 3.436 123.204 119.950 -0.304 0.000 2.436 265 F HA 0.572 5.098 4.527 -0.002 0.000 0.340 265 F C -1.128 174.589 175.800 -0.138 0.000 1.113 265 F CA -0.758 57.142 58.000 -0.168 0.000 1.022 265 F CB 1.249 40.025 39.000 -0.372 0.000 1.128 265 F HN 0.540 nan 8.300 nan 0.000 0.466 266 R N 5.189 125.174 120.500 -0.857 0.000 2.437 266 R HA 0.757 5.096 4.340 -0.002 0.000 0.310 266 R C -0.951 174.648 176.300 -1.168 0.000 0.955 266 R CA -0.776 54.794 56.100 -0.884 0.000 0.851 266 R CB 1.300 31.367 30.300 -0.388 0.000 1.161 266 R HN 0.921 nan 8.270 nan 0.000 0.446 267 A N 3.189 125.384 122.820 -1.042 0.000 2.445 267 A HA 0.356 4.675 4.320 -0.002 0.000 0.242 267 A C 1.213 178.710 177.584 -0.145 0.000 1.075 267 A CA 0.425 52.212 52.037 -0.417 0.000 0.777 267 A CB 0.559 19.500 19.000 -0.099 0.000 1.013 267 A HN 1.033 nan 8.150 nan 0.000 0.493 268 A N 1.264 124.132 122.820 0.081 0.000 1.940 268 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 268 A C 0.612 178.298 177.584 0.171 0.000 1.176 268 A CA 1.703 53.815 52.037 0.125 0.000 0.631 268 A CB -0.274 18.837 19.000 0.184 0.000 0.814 268 A HN 1.285 nan 8.150 nan 0.000 0.446 269 W N -3.563 117.691 121.300 -0.077 0.000 3.296 269 W HA 0.453 5.112 4.660 -0.002 0.000 0.314 269 W C 0.412 176.680 176.519 -0.417 0.000 1.238 269 W CA 0.196 57.459 57.345 -0.136 0.000 1.193 269 W CB 0.946 30.392 29.460 -0.023 0.000 1.383 269 W HN 0.754 nan 8.180 nan 0.000 0.545 270 G N 1.287 109.098 108.800 -1.647 0.000 2.699 270 G HA2 0.233 4.192 3.960 -0.002 0.000 0.198 270 G HA3 0.233 4.192 3.960 -0.002 0.000 0.198 270 G C 0.989 174.486 174.900 -2.337 0.000 1.033 270 G CA 0.743 44.385 45.100 -2.430 0.000 0.728 270 G HN 2.178 nan 8.290 nan 0.000 0.484 271 G N -0.131 107.804 108.800 -1.440 0.000 2.176 271 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.232 271 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.232 271 G C 0.272 174.909 174.900 -0.439 0.000 0.986 271 G CA 0.786 45.359 45.100 -0.878 0.000 0.643 271 G HN 1.436 nan 8.290 nan 0.000 0.522 272 H N 0.774 119.698 119.070 -0.243 0.000 2.771 272 H HA 0.556 5.111 4.556 -0.002 0.000 0.364 272 H C 0.820 176.063 175.328 -0.142 0.000 1.133 272 H CA 0.595 56.597 56.048 -0.076 0.000 1.423 272 H CB 1.034 30.800 29.762 0.007 0.000 1.425 272 H HN 0.963 nan 8.280 nan 0.000 0.606 273 G N -0.786 108.057 108.800 0.072 0.000 2.673 273 G HA2 0.427 4.386 3.960 -0.002 0.000 0.292 273 G HA3 0.427 4.386 3.960 -0.002 0.000 0.292 273 G C -1.309 173.632 174.900 0.068 0.000 1.450 273 G CA -0.437 44.636 45.100 -0.045 0.000 0.837 273 G HN 0.658 nan 8.290 nan 0.000 0.505 274 S N -1.468 114.270 115.700 0.063 0.000 2.579 274 S HA 0.903 5.372 4.470 -0.002 0.000 0.272 274 S C -0.303 174.186 174.600 -0.185 0.000 1.141 274 S CA 0.124 58.294 58.200 -0.050 0.000 0.843 274 S CB 1.852 65.036 63.200 -0.026 0.000 1.122 274 S HN 1.875 nan 8.310 nan 0.000 0.468 275 G N 1.422 109.850 108.800 -0.621 0.000 2.706 275 G HA2 0.738 4.697 3.960 -0.002 0.000 0.297 275 G HA3 0.738 4.697 3.960 -0.002 0.000 0.297 275 G C -1.771 172.838 174.900 -0.485 0.000 1.403 275 G CA -0.624 44.032 45.100 -0.740 0.000 0.954 275 G HN 0.943 nan 8.290 nan 0.000 0.500 276 W N 0.617 121.566 121.300 -0.585 0.000 3.146 276 W HA 0.715 5.375 4.660 -0.001 0.000 0.319 276 W C -1.821 174.433 176.519 -0.442 0.000 1.258 276 W CA -1.945 55.112 57.345 -0.481 0.000 1.189 276 W CB 0.831 30.096 29.460 -0.324 0.000 1.412 276 W HN 0.546 nan 8.180 nan 0.000 0.567 277 Y N 1.085 121.382 120.300 -0.005 0.000 2.316 277 Y HA 0.589 5.138 4.550 -0.002 0.000 0.324 277 Y C 0.213 176.205 175.900 0.153 0.000 1.267 277 Y CA -1.189 56.891 58.100 -0.034 0.000 1.311 277 Y CB 1.584 40.051 38.460 0.011 0.000 1.267 277 Y HN 0.205 nan 8.280 nan 0.000 0.516 278 V N 2.158 122.262 119.914 0.317 0.000 2.483 278 V HA 0.155 4.274 4.120 -0.002 0.000 0.297 278 V C -0.826 175.416 176.094 0.246 0.000 1.027 278 V CA -1.194 61.306 62.300 0.334 0.000 0.855 278 V CB 1.363 33.410 31.823 0.374 0.000 0.995 278 V HN 0.895 nan 8.190 nan 0.000 0.424 279 D N 3.746 124.283 120.400 0.228 0.000 2.828 279 D HA -0.162 4.477 4.640 -0.002 0.000 0.241 279 D C 0.106 176.480 176.300 0.124 0.000 1.142 279 D CA 0.948 55.047 54.000 0.165 0.000 0.755 279 D CB -0.178 40.709 40.800 0.146 0.000 1.014 279 D HN 0.857 nan 8.370 nan 0.000 0.420 280 E N -0.089 120.185 120.200 0.122 0.000 3.284 280 E HA 0.158 4.507 4.350 -0.002 0.000 0.277 280 E C -1.811 174.836 176.600 0.077 0.000 1.218 280 E CA -0.919 55.517 56.400 0.059 0.000 0.925 280 E CB 1.024 30.703 29.700 -0.036 0.000 1.409 280 E HN -0.017 nan 8.360 nan 0.000 0.388 281 P HA -0.079 nan 4.420 nan 0.000 0.222 281 P C 1.303 178.647 177.300 0.073 0.000 1.147 281 P CA 0.822 63.979 63.100 0.094 0.000 0.790 281 P CB 0.402 32.157 31.700 0.091 0.000 0.780 282 G N 1.156 109.986 108.800 0.051 0.000 2.422 282 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 282 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 282 G C 1.805 176.735 174.900 0.049 0.000 1.146 282 G CA 1.297 46.421 45.100 0.040 0.000 0.769 282 G HN 0.450 nan 8.290 nan 0.000 0.547 283 S N 0.384 116.114 115.700 0.051 0.000 2.383 283 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 283 S C 2.242 176.926 174.600 0.139 0.000 1.026 283 S CA 1.274 59.530 58.200 0.092 0.000 0.981 283 S CB -0.308 62.943 63.200 0.085 0.000 0.818 283 S HN 0.215 nan 8.310 nan 0.000 0.472 284 L N 0.912 122.217 121.223 0.137 0.000 2.131 284 L HA 0.336 4.675 4.340 -0.002 0.000 0.206 284 L C 2.259 179.157 176.870 0.048 0.000 1.087 284 L CA 1.223 56.144 54.840 0.136 0.000 0.767 284 L CB -0.629 41.490 42.059 0.100 0.000 0.917 284 L HN 0.397 nan 8.230 nan 0.000 0.441 285 L N -0.723 120.526 121.223 0.043 0.000 2.093 285 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 285 L C 2.473 179.352 176.870 0.016 0.000 1.085 285 L CA 1.385 56.236 54.840 0.018 0.000 0.755 285 L CB -0.380 41.699 42.059 0.032 0.000 0.904 285 L HN 0.342 nan 8.230 nan 0.000 0.435 286 A N -1.231 121.612 122.820 0.037 0.000 1.969 286 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 286 A C 2.098 179.716 177.584 0.056 0.000 1.169 286 A CA 1.830 53.900 52.037 0.054 0.000 0.635 286 A CB -0.559 18.488 19.000 0.078 0.000 0.810 286 A HN 0.307 nan 8.150 nan 0.000 0.445 287 V N -1.246 118.658 119.914 -0.016 0.000 2.500 287 V HA -0.024 4.095 4.120 -0.002 0.000 0.243 287 V C 2.188 178.176 176.094 -0.177 0.000 1.039 287 V CA 1.439 63.635 62.300 -0.174 0.000 1.053 287 V CB -0.271 31.240 31.823 -0.520 0.000 0.695 287 V HN 0.465 nan 8.190 nan 0.000 0.463 288 M N -0.731 118.740 119.600 -0.215 0.000 2.331 288 M HA 0.389 4.868 4.480 -0.002 0.000 0.266 288 M C 0.968 176.830 176.300 -0.730 0.000 1.055 288 M CA 0.921 55.946 55.300 -0.459 0.000 1.048 288 M CB 0.295 32.705 32.600 -0.317 0.000 1.460 288 M HN 0.493 nan 8.290 nan 0.000 0.519 289 G N 1.518 110.156 108.800 -0.270 0.000 2.746 289 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.685 289 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.685 289 G C -2.549 172.287 174.900 -0.106 0.000 1.350 289 G CA -0.817 44.205 45.100 -0.131 0.000 0.837 289 G HN 0.091 nan 8.290 nan 0.000 0.564 290 P HA 0.028 nan 4.420 nan 0.000 0.217 290 P C 1.793 179.095 177.300 0.004 0.000 1.151 290 P CA 1.543 64.644 63.100 0.001 0.000 0.828 290 P CB 0.045 31.757 31.700 0.021 0.000 0.788 291 K N -0.483 119.907 120.400 -0.016 0.000 2.097 291 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 291 K C 1.879 178.478 176.600 -0.002 0.000 1.049 291 K CA 1.178 57.466 56.287 0.002 0.000 0.933 291 K CB -0.704 31.793 32.500 -0.006 0.000 0.717 291 K HN 0.008 nan 8.250 nan 0.000 0.442 292 V N 1.071 120.912 119.914 -0.122 0.000 2.548 292 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 292 V C 2.010 178.148 176.094 0.072 0.000 1.055 292 V CA 1.850 64.055 62.300 -0.158 0.000 1.065 292 V CB -0.463 31.056 31.823 -0.507 0.000 0.681 292 V HN 0.362 nan 8.190 nan 0.000 0.462 293 T N -0.893 113.689 114.554 0.046 0.000 2.777 293 T HA -0.198 4.151 4.350 -0.002 0.000 0.266 293 T C 1.975 176.792 174.700 0.195 0.000 1.040 293 T CA 1.137 63.314 62.100 0.128 0.000 1.141 293 T CB -0.214 68.698 68.868 0.073 0.000 0.868 293 T HN 0.350 nan 8.240 nan 0.000 0.444 294 Q N 0.219 120.111 119.800 0.153 0.000 2.002 294 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 294 Q C 2.111 178.231 176.000 0.201 0.000 0.988 294 Q CA 1.701 57.595 55.803 0.152 0.000 0.843 294 Q CB -0.617 28.194 28.738 0.122 0.000 0.908 294 Q HN 0.660 nan 8.270 nan 0.000 0.420 295 Y N -0.346 120.032 120.300 0.129 0.000 2.256 295 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 295 Y C 2.007 178.029 175.900 0.204 0.000 1.155 295 Y CA 1.578 59.772 58.100 0.157 0.000 1.203 295 Y CB -0.222 38.352 38.460 0.191 0.000 0.980 295 Y HN 0.296 nan 8.280 nan 0.000 0.530 296 W N 0.420 121.817 121.300 0.162 0.000 2.523 296 W HA -0.083 4.576 4.660 -0.002 0.000 0.278 296 W C 1.659 178.192 176.519 0.024 0.000 1.236 296 W CA 2.072 59.479 57.345 0.104 0.000 1.306 296 W CB -0.078 29.487 29.460 0.175 0.000 1.101 296 W HN 0.273 nan 8.180 nan 0.000 0.577 297 T N -2.768 111.904 114.554 0.197 0.000 2.978 297 T HA 0.147 4.496 4.350 -0.002 0.000 0.248 297 T C 0.193 174.912 174.700 0.032 0.000 1.018 297 T CA 0.127 62.300 62.100 0.121 0.000 1.026 297 T CB 0.569 69.554 68.868 0.195 0.000 1.032 297 T HN -0.226 nan 8.240 nan 0.000 0.485 298 E N 0.780 120.994 120.200 0.023 0.000 2.317 298 E HA 0.619 4.968 4.350 -0.002 0.000 0.270 298 E C 0.307 176.890 176.600 -0.029 0.000 0.885 298 E CA -0.296 56.106 56.400 0.003 0.000 0.760 298 E CB 1.855 31.575 29.700 0.033 0.000 1.227 298 E HN 0.524 nan 8.360 nan 0.000 0.434 299 G N 2.227 111.005 108.800 -0.036 0.000 2.610 299 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.304 299 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.304 299 G C -2.215 172.639 174.900 -0.076 0.000 1.309 299 G CA -0.418 44.658 45.100 -0.040 0.000 0.906 299 G HN 0.404 nan 8.290 nan 0.000 0.521 300 P HA -0.051 nan 4.420 nan 0.000 0.214 300 P C 2.306 179.531 177.300 -0.126 0.000 1.163 300 P CA 3.329 66.386 63.100 -0.072 0.000 0.889 300 P CB -0.157 31.520 31.700 -0.038 0.000 0.790 301 A N -0.504 122.200 122.820 -0.193 0.000 1.930 301 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 301 A C 2.302 179.664 177.584 -0.369 0.000 1.175 301 A CA 1.938 53.791 52.037 -0.306 0.000 0.627 301 A CB -1.527 17.154 19.000 -0.531 0.000 0.815 301 A HN 0.198 nan 8.150 nan 0.000 0.443 302 A N -0.224 122.374 122.820 -0.370 0.000 1.929 302 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 302 A C 1.869 179.309 177.584 -0.240 0.000 1.176 302 A CA 1.516 53.349 52.037 -0.341 0.000 0.628 302 A CB -0.436 18.406 19.000 -0.263 0.000 0.816 302 A HN 0.592 nan 8.150 nan 0.000 0.444 303 E N -0.785 119.312 120.200 -0.172 0.000 2.150 303 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 303 E C 1.831 178.357 176.600 -0.124 0.000 0.985 303 E CA 1.015 57.341 56.400 -0.124 0.000 0.814 303 E CB -0.150 29.497 29.700 -0.088 0.000 0.752 303 E HN 0.513 nan 8.360 nan 0.000 0.466 304 L N 0.482 121.622 121.223 -0.139 0.000 2.109 304 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 304 L C 2.102 178.891 176.870 -0.135 0.000 1.086 304 L CA 1.737 56.505 54.840 -0.120 0.000 0.760 304 L CB -0.502 41.490 42.059 -0.111 0.000 0.910 304 L HN 0.019 nan 8.230 nan 0.000 0.437 305 A N -0.852 121.855 122.820 -0.190 0.000 1.972 305 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 305 A C 2.297 179.774 177.584 -0.178 0.000 1.169 305 A CA 1.669 53.581 52.037 -0.209 0.000 0.635 305 A CB -0.624 18.178 19.000 -0.330 0.000 0.810 305 A HN 0.607 nan 8.150 nan 0.000 0.446 306 E N -0.825 119.273 120.200 -0.169 0.000 2.072 306 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 306 E C 2.261 178.802 176.600 -0.099 0.000 0.985 306 E CA 1.186 57.505 56.400 -0.135 0.000 0.801 306 E CB -0.150 29.478 29.700 -0.119 0.000 0.750 306 E HN 0.612 nan 8.360 nan 0.000 0.452 307 Q N 0.779 120.529 119.800 -0.084 0.000 2.084 307 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 307 Q C 2.079 178.059 176.000 -0.033 0.000 0.978 307 Q CA 1.464 57.233 55.803 -0.056 0.000 0.844 307 Q CB -0.032 28.674 28.738 -0.054 0.000 0.898 307 Q HN 0.262 nan 8.270 nan 0.000 0.426 308 R N -0.425 120.050 120.500 -0.043 0.000 2.148 308 R HA -0.035 4.304 4.340 -0.002 0.000 0.227 308 R C 1.200 177.532 176.300 0.054 0.000 1.103 308 R CA 0.586 56.681 56.100 -0.009 0.000 0.983 308 R CB 0.092 30.367 30.300 -0.042 0.000 0.874 308 R HN 0.124 nan 8.270 nan 0.000 0.451 309 L N -0.311 120.892 121.223 -0.033 0.000 2.984 309 L HA 0.231 4.570 4.340 -0.002 0.000 0.246 309 L C 1.521 178.289 176.870 -0.171 0.000 1.268 309 L CA -0.001 54.765 54.840 -0.123 0.000 1.054 309 L CB 1.108 43.057 42.059 -0.182 0.000 1.393 309 L HN 0.109 nan 8.230 nan 0.000 0.532 310 G N -1.064 107.701 108.800 -0.059 0.000 2.464 310 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 310 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 310 G C 1.501 176.363 174.900 -0.062 0.000 1.138 310 G CA 0.579 45.641 45.100 -0.065 0.000 0.793 310 G HN 0.631 nan 8.290 nan 0.000 0.539 311 H N 0.825 119.848 119.070 -0.078 0.000 2.495 311 H HA -0.051 4.505 4.556 -0.001 0.000 0.287 311 H C 1.946 177.227 175.328 -0.079 0.000 1.033 311 H CA 1.648 57.654 56.048 -0.069 0.000 1.307 311 H CB -0.789 28.937 29.762 -0.061 0.000 1.401 311 H HN 0.372 nan 8.280 nan 0.000 0.555 312 T N -3.262 110.901 114.554 -0.652 0.000 3.100 312 T HA 0.233 4.582 4.350 -0.002 0.000 0.253 312 T C 1.590 176.116 174.700 -0.290 0.000 1.118 312 T CA 0.406 62.204 62.100 -0.505 0.000 1.058 312 T CB -0.544 67.961 68.868 -0.605 0.000 0.953 312 T HN 0.585 nan 8.240 nan 0.000 0.515 313 G N 1.591 110.256 108.800 -0.224 0.000 2.356 313 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.296 313 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.296 313 G C -0.254 174.522 174.900 -0.207 0.000 1.022 313 G CA 0.579 45.578 45.100 -0.169 0.000 0.961 313 G HN 0.702 nan 8.290 nan 0.000 0.510 314 M N 0.960 120.427 119.600 -0.222 0.000 2.243 314 M HA 0.512 4.991 4.480 -0.002 0.000 0.324 314 M C -2.209 174.000 176.300 -0.151 0.000 1.031 314 M CA -2.418 52.750 55.300 -0.220 0.000 0.949 314 M CB 2.317 34.769 32.600 -0.246 0.000 1.615 314 M HN -0.044 nan 8.290 nan 0.000 0.430 315 P HA 0.092 nan 4.420 nan 0.000 0.247 315 P C 0.651 177.976 177.300 0.041 0.000 1.756 315 P CA -0.281 62.803 63.100 -0.027 0.000 1.117 315 P CB -0.176 31.526 31.700 0.004 0.000 1.869 316 V N 1.451 121.345 119.914 -0.034 0.000 2.809 316 V HA -0.086 4.033 4.120 -0.002 0.000 0.256 316 V C 1.984 178.088 176.094 0.017 0.000 1.080 316 V CA 0.886 63.166 62.300 -0.034 0.000 1.102 316 V CB -1.114 30.616 31.823 -0.156 0.000 0.705 316 V HN 0.207 nan 8.190 nan 0.000 0.475 317 R N 0.379 120.871 120.500 -0.013 0.000 2.193 317 R HA 0.136 4.475 4.340 -0.002 0.000 0.213 317 R C 2.269 178.682 176.300 0.188 0.000 1.055 317 R CA 0.892 57.007 56.100 0.026 0.000 0.995 317 R CB -0.140 30.141 30.300 -0.031 0.000 0.893 317 R HN 0.493 nan 8.270 nan 0.000 0.459 318 R N -0.335 120.281 120.500 0.192 0.000 2.280 318 R HA 0.206 4.545 4.340 -0.002 0.000 0.195 318 R C 0.342 176.826 176.300 0.307 0.000 0.935 318 R CA 0.113 56.355 56.100 0.236 0.000 1.033 318 R CB 0.326 30.755 30.300 0.215 0.000 0.964 318 R HN 0.026 nan 8.270 nan 0.000 0.489 319 M N 1.907 121.701 119.600 0.324 0.000 2.105 319 M HA 0.167 4.646 4.480 -0.002 0.000 0.350 319 M C -0.605 175.880 176.300 0.308 0.000 1.308 319 M CA -0.349 55.139 55.300 0.313 0.000 1.108 319 M CB 1.316 33.989 32.600 0.122 0.000 1.622 319 M HN -0.152 nan 8.290 nan 0.000 0.468 320 V N -0.041 120.016 119.914 0.237 0.000 2.962 320 V HA 0.964 5.083 4.120 -0.002 0.000 0.313 320 V C 0.508 176.628 176.094 0.044 0.000 1.099 320 V CA -0.381 61.968 62.300 0.082 0.000 0.971 320 V CB 1.382 33.292 31.823 0.144 0.000 1.028 320 V HN 1.022 nan 8.190 nan 0.000 0.430 321 G N 0.946 109.635 108.800 -0.185 0.000 2.198 321 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 321 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 321 G C 0.165 174.871 174.900 -0.324 0.000 1.025 321 G CA 0.763 45.728 45.100 -0.226 0.000 0.769 321 G HN 1.234 nan 8.290 nan 0.000 0.507 322 Q N 0.135 119.714 119.800 -0.368 0.000 2.364 322 Q HA 0.429 4.768 4.340 -0.002 0.000 0.267 322 Q C 0.483 176.373 176.000 -0.183 0.000 0.999 322 Q CA 0.150 55.825 55.803 -0.213 0.000 0.886 322 Q CB 0.270 28.944 28.738 -0.107 0.000 1.243 322 Q HN 0.867 nan 8.270 nan 0.000 0.415 323 H N 1.830 120.845 119.070 -0.092 0.000 2.679 323 H HA 0.677 5.232 4.556 -0.002 0.000 0.360 323 H C -1.305 173.996 175.328 -0.045 0.000 1.105 323 H CA -0.999 55.014 56.048 -0.058 0.000 1.196 323 H CB 1.294 30.995 29.762 -0.103 0.000 1.636 323 H HN 0.590 nan 8.280 nan 0.000 0.531 324 M N 2.389 121.966 119.600 -0.038 0.000 2.421 324 M HA 0.481 4.960 4.480 -0.002 0.000 0.287 324 M C -1.665 174.436 176.300 -0.331 0.000 1.183 324 M CA -0.302 54.835 55.300 -0.271 0.000 0.916 324 M CB 2.581 34.850 32.600 -0.552 0.000 1.701 324 M HN 0.866 nan 8.290 nan 0.000 0.470 325 T N 4.782 119.287 114.554 -0.082 0.000 2.812 325 T HA 0.538 4.887 4.350 -0.002 0.000 0.282 325 T C -0.692 174.078 174.700 0.117 0.000 0.990 325 T CA -0.499 61.625 62.100 0.040 0.000 0.960 325 T CB 0.994 69.987 68.868 0.208 0.000 0.948 325 T HN 0.406 nan 8.240 nan 0.000 0.438 326 I N 4.064 124.736 120.570 0.170 0.000 2.291 326 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 326 I C 0.317 176.674 176.117 0.399 0.000 1.050 326 I CA -1.003 60.431 61.300 0.223 0.000 1.245 326 I CB -0.133 37.985 38.000 0.198 0.000 1.405 326 I HN 0.646 nan 8.210 nan 0.000 0.478 327 F N 10.384 130.590 119.950 0.428 0.000 2.629 327 F HA 0.054 4.580 4.527 -0.002 0.000 0.377 327 F C -1.283 174.739 175.800 0.370 0.000 1.101 327 F CA -0.397 57.781 58.000 0.297 0.000 1.301 327 F CB 0.625 39.649 39.000 0.039 0.000 1.062 327 F HN 0.392 nan 8.300 nan 0.000 0.583 328 P HA 0.013 nan 4.420 nan 0.000 0.218 328 P C 0.462 177.721 177.300 -0.069 0.000 1.147 328 P CA 1.262 63.803 63.100 -0.932 0.000 0.863 328 P CB 0.171 31.088 31.700 -1.304 0.000 0.812 329 T N -4.429 110.172 114.554 0.078 0.000 3.296 329 T HA 0.245 4.594 4.350 -0.002 0.000 0.285 329 T C 0.002 174.799 174.700 0.161 0.000 1.014 329 T CA -0.457 61.826 62.100 0.306 0.000 0.920 329 T CB -1.526 67.472 68.868 0.217 0.000 1.143 329 T HN 0.009 nan 8.240 nan 0.000 0.522 330 C N 2.738 122.160 119.300 0.204 0.000 2.206 330 C HA 0.749 5.208 4.460 -0.002 0.000 0.324 330 C C -0.009 175.076 174.990 0.158 0.000 1.120 330 C CA -0.244 58.885 59.018 0.186 0.000 1.546 330 C CB -1.478 26.518 27.740 0.427 0.000 2.023 330 C HN 0.602 nan 8.230 nan 0.000 0.448 331 S N 5.051 120.714 115.700 -0.062 0.000 2.501 331 S HA 0.925 5.394 4.470 -0.002 0.000 0.301 331 S C -0.746 173.793 174.600 -0.101 0.000 1.096 331 S CA -0.368 57.740 58.200 -0.153 0.000 1.063 331 S CB 1.072 64.094 63.200 -0.296 0.000 1.042 331 S HN 0.782 nan 8.310 nan 0.000 0.494 332 F N -0.445 119.532 119.950 0.045 0.000 2.686 332 F HA 0.675 5.201 4.527 -0.001 0.000 0.311 332 F C -1.714 174.202 175.800 0.194 0.000 1.128 332 F CA -1.436 56.586 58.000 0.037 0.000 0.946 332 F CB 0.977 39.960 39.000 -0.027 0.000 1.336 332 F HN 0.258 nan 8.300 nan 0.000 0.457 333 L N 2.259 123.668 121.223 0.310 0.000 2.387 333 L HA 0.395 4.734 4.340 -0.002 0.000 0.259 333 L C -2.043 174.855 176.870 0.047 0.000 1.050 333 L CA -1.585 53.325 54.840 0.117 0.000 0.922 333 L CB 1.321 43.417 42.059 0.061 0.000 1.280 333 L HN 0.400 nan 8.230 nan 0.000 0.449 334 P HA -0.180 nan 4.420 nan 0.000 0.216 334 P C 1.373 178.645 177.300 -0.046 0.000 1.157 334 P CA 1.547 64.734 63.100 0.145 0.000 0.880 334 P CB 0.160 31.984 31.700 0.207 0.000 0.791 335 T N -2.049 112.238 114.554 -0.446 0.000 2.951 335 T HA -0.043 4.306 4.350 -0.002 0.000 0.268 335 T C 1.368 175.745 174.700 -0.539 0.000 1.073 335 T CA 1.113 62.599 62.100 -1.023 0.000 1.134 335 T CB -0.860 67.332 68.868 -1.128 0.000 0.884 335 T HN 0.178 nan 8.240 nan 0.000 0.479 336 F N 0.791 120.682 119.950 -0.097 0.000 2.714 336 F HA 0.280 4.806 4.527 -0.002 0.000 0.294 336 F C 0.792 176.722 175.800 0.217 0.000 1.120 336 F CA -0.694 57.365 58.000 0.098 0.000 1.398 336 F CB -0.144 38.906 39.000 0.084 0.000 1.120 336 F HN -0.006 nan 8.300 nan 0.000 0.589 337 N N 1.089 119.914 118.700 0.209 0.000 2.776 337 N HA -0.240 4.499 4.740 -0.002 0.000 0.250 337 N C -0.640 174.904 175.510 0.057 0.000 1.112 337 N CA 0.368 53.456 53.050 0.065 0.000 0.733 337 N CB -1.888 36.505 38.487 -0.158 0.000 1.097 337 N HN 0.359 nan 8.380 nan 0.000 0.558 338 N N 0.674 119.429 118.700 0.092 0.000 2.438 338 N HA 0.531 5.270 4.740 -0.002 0.000 0.282 338 N C -0.765 174.709 175.510 -0.060 0.000 1.037 338 N CA -0.271 52.790 53.050 0.018 0.000 0.942 338 N CB 1.089 39.565 38.487 -0.018 0.000 1.136 338 N HN 0.350 nan 8.380 nan 0.000 0.481 339 I N 3.000 123.406 120.570 -0.274 0.000 2.619 339 I HA 0.492 4.661 4.170 -0.002 0.000 0.292 339 I C -1.312 174.489 176.117 -0.526 0.000 1.100 339 I CA -0.767 60.293 61.300 -0.399 0.000 1.043 339 I CB 1.330 38.970 38.000 -0.601 0.000 1.239 339 I HN 0.593 nan 8.210 nan 0.000 0.420 340 R N 6.704 126.938 120.500 -0.444 0.000 2.698 340 R HA 0.695 5.034 4.340 -0.002 0.000 0.275 340 R C -1.948 173.940 176.300 -0.687 0.000 1.001 340 R CA -0.958 54.815 56.100 -0.546 0.000 0.896 340 R CB 1.716 31.545 30.300 -0.786 0.000 1.218 340 R HN 0.526 nan 8.270 nan 0.000 0.462 341 I N 1.146 121.358 120.570 -0.598 0.000 2.433 341 I HA 0.372 4.541 4.170 -0.002 0.000 0.292 341 I C -0.866 174.760 176.117 -0.818 0.000 1.001 341 I CA -0.809 60.088 61.300 -0.672 0.000 1.119 341 I CB 1.397 39.093 38.000 -0.508 0.000 1.289 341 I HN 0.507 nan 8.210 nan 0.000 0.438 342 W N 4.839 125.937 121.300 -0.337 0.000 2.342 342 W HA 0.359 5.018 4.660 -0.002 0.000 0.310 342 W C 0.072 176.348 176.519 -0.405 0.000 1.128 342 W CA -0.602 56.572 57.345 -0.286 0.000 1.322 342 W CB 0.118 29.529 29.460 -0.081 0.000 1.251 342 W HN 0.343 nan 8.180 nan 0.000 0.439 343 H N 4.604 123.609 119.070 -0.109 0.000 2.652 343 H HA 0.197 4.752 4.556 -0.002 0.000 0.298 343 H C -1.990 173.216 175.328 -0.202 0.000 1.076 343 H CA -2.318 53.554 56.048 -0.294 0.000 1.360 343 H CB 0.673 30.097 29.762 -0.563 0.000 1.421 343 H HN 0.094 nan 8.280 nan 0.000 0.464 344 P HA 0.120 nan 4.420 nan 0.000 0.271 344 P C 0.152 177.423 177.300 -0.048 0.000 1.216 344 P CA -0.431 62.613 63.100 -0.094 0.000 0.776 344 P CB 1.185 32.680 31.700 -0.341 0.000 0.881 345 R N 2.049 122.532 120.500 -0.028 0.000 2.701 345 R HA 0.484 4.823 4.340 -0.002 0.000 0.281 345 R C 0.549 176.725 176.300 -0.207 0.000 1.367 345 R CA -0.216 55.839 56.100 -0.074 0.000 1.510 345 R CB 0.347 30.614 30.300 -0.055 0.000 1.306 345 R HN 0.931 nan 8.270 nan 0.000 0.682 346 G N 1.943 110.389 108.800 -0.591 0.000 2.712 346 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.683 346 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.683 346 G C -2.124 172.248 174.900 -0.881 0.000 1.320 346 G CA -0.703 43.760 45.100 -1.061 0.000 0.847 346 G HN 0.070 nan 8.290 nan 0.000 0.553 347 P HA 0.032 nan 4.420 nan 0.000 0.229 347 P C 0.820 178.107 177.300 -0.022 0.000 1.160 347 P CA 0.985 64.004 63.100 -0.134 0.000 0.777 347 P CB 0.095 31.790 31.700 -0.008 0.000 0.814 348 N N -0.189 118.478 118.700 -0.056 0.000 2.214 348 N HA 0.103 4.842 4.740 -0.002 0.000 0.214 348 N C 0.085 175.607 175.510 0.020 0.000 1.132 348 N CA 0.236 53.292 53.050 0.010 0.000 0.856 348 N CB 1.130 39.623 38.487 0.010 0.000 1.020 348 N HN 0.349 nan 8.380 nan 0.000 0.509 349 E N 0.706 120.909 120.200 0.005 0.000 2.363 349 E HA 0.415 4.764 4.350 -0.002 0.000 0.281 349 E C -1.378 175.255 176.600 0.054 0.000 0.953 349 E CA -0.594 55.827 56.400 0.034 0.000 0.778 349 E CB 2.045 31.753 29.700 0.013 0.000 1.220 349 E HN 0.095 nan 8.360 nan 0.000 0.431 350 I N -1.155 119.470 120.570 0.092 0.000 3.145 350 I HA 0.620 4.789 4.170 -0.002 0.000 0.313 350 I C -0.914 175.274 176.117 0.119 0.000 1.122 350 I CA -0.882 60.485 61.300 0.111 0.000 0.987 350 I CB 2.293 40.381 38.000 0.146 0.000 1.236 350 I HN 0.307 nan 8.210 nan 0.000 0.453 351 E N 1.862 122.134 120.200 0.120 0.000 2.222 351 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 351 E C -1.459 175.213 176.600 0.119 0.000 0.884 351 E CA -0.990 55.503 56.400 0.155 0.000 0.764 351 E CB 3.122 32.973 29.700 0.252 0.000 1.169 351 E HN 0.419 nan 8.360 nan 0.000 0.413 352 V N 2.650 122.515 119.914 -0.082 0.000 2.350 352 V HA 0.232 4.351 4.120 -0.002 0.000 0.276 352 V C -1.020 174.973 176.094 -0.169 0.000 1.028 352 V CA -0.725 61.363 62.300 -0.353 0.000 0.860 352 V CB 0.178 31.390 31.823 -1.017 0.000 0.990 352 V HN 0.613 nan 8.190 nan 0.000 0.453 353 W N 3.862 124.933 121.300 -0.381 0.000 2.299 353 W HA 0.766 5.425 4.660 -0.002 0.000 0.319 353 W C 0.163 176.622 176.519 -0.099 0.000 1.008 353 W CA -0.873 56.384 57.345 -0.147 0.000 1.384 353 W CB 1.463 30.915 29.460 -0.014 0.000 1.220 353 W HN 0.639 nan 8.180 nan 0.000 0.402 354 A N 4.894 127.819 122.820 0.175 0.000 2.350 354 A HA 0.967 5.286 4.320 -0.002 0.000 0.324 354 A C -1.212 176.590 177.584 0.364 0.000 1.118 354 A CA -0.501 51.648 52.037 0.186 0.000 0.783 354 A CB 0.985 20.116 19.000 0.219 0.000 1.236 354 A HN 0.551 nan 8.150 nan 0.000 0.457 355 F N -0.934 119.085 119.950 0.115 0.000 2.715 355 F HA 0.860 5.386 4.527 -0.002 0.000 0.318 355 F C -0.384 175.481 175.800 0.108 0.000 1.141 355 F CA -0.815 57.262 58.000 0.129 0.000 0.950 355 F CB 1.432 40.532 39.000 0.167 0.000 1.374 355 F HN 0.370 nan 8.300 nan 0.000 0.477 356 T N 2.355 117.030 114.554 0.202 0.000 2.863 356 T HA 0.672 5.021 4.350 -0.002 0.000 0.285 356 T C -0.713 174.010 174.700 0.039 0.000 1.009 356 T CA -0.619 61.523 62.100 0.069 0.000 0.989 356 T CB 1.681 70.630 68.868 0.135 0.000 1.004 356 T HN 0.555 nan 8.240 nan 0.000 0.455 357 L N 2.567 123.743 121.223 -0.078 0.000 2.330 357 L HA 0.904 5.243 4.340 -0.002 0.000 0.271 357 L C -0.415 176.329 176.870 -0.211 0.000 1.013 357 L CA -1.250 53.500 54.840 -0.150 0.000 0.816 357 L CB 1.748 43.706 42.059 -0.168 0.000 1.287 357 L HN 0.444 nan 8.230 nan 0.000 0.435 358 V N -2.678 117.116 119.914 -0.200 0.000 3.049 358 V HA 0.457 4.576 4.120 -0.002 0.000 0.309 358 V C -0.833 175.189 176.094 -0.119 0.000 1.148 358 V CA -1.128 61.043 62.300 -0.215 0.000 0.990 358 V CB 1.949 33.680 31.823 -0.154 0.000 1.039 358 V HN 0.582 nan 8.190 nan 0.000 0.430 359 D N 1.820 122.183 120.400 -0.061 0.000 2.472 359 D HA 0.237 4.875 4.640 -0.002 0.000 0.237 359 D C 1.280 177.582 176.300 0.003 0.000 1.141 359 D CA 0.789 54.796 54.000 0.012 0.000 0.875 359 D CB 1.876 42.739 40.800 0.106 0.000 1.192 359 D HN 0.914 nan 8.370 nan 0.000 0.450 360 A N 2.867 125.692 122.820 0.009 0.000 1.902 360 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 360 A C 1.419 179.014 177.584 0.019 0.000 1.181 360 A CA 1.677 53.718 52.037 0.007 0.000 0.623 360 A CB -0.163 18.844 19.000 0.011 0.000 0.818 360 A HN 0.636 nan 8.150 nan 0.000 0.443 361 D N -0.228 120.194 120.400 0.037 0.000 2.339 361 D HA 0.365 5.004 4.640 -0.002 0.000 0.217 361 D C 0.616 176.964 176.300 0.080 0.000 1.050 361 D CA 0.395 54.424 54.000 0.049 0.000 0.856 361 D CB -0.646 40.181 40.800 0.045 0.000 0.922 361 D HN 0.376 nan 8.370 nan 0.000 0.518 362 A N 1.441 124.312 122.820 0.085 0.000 2.511 362 A HA 0.378 4.697 4.320 -0.002 0.000 0.242 362 A C -2.151 175.452 177.584 0.032 0.000 1.069 362 A CA -0.901 51.186 52.037 0.084 0.000 0.763 362 A CB -0.230 18.754 19.000 -0.026 0.000 1.001 362 A HN 0.054 nan 8.150 nan 0.000 0.498 363 P HA 0.109 nan 4.420 nan 0.000 0.267 363 P C 0.924 178.230 177.300 0.010 0.000 1.201 363 P CA 0.702 63.824 63.100 0.037 0.000 0.775 363 P CB 0.605 32.341 31.700 0.059 0.000 0.854 364 A N 2.607 125.438 122.820 0.019 0.000 2.024 364 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 364 A C 1.782 179.377 177.584 0.018 0.000 1.164 364 A CA 1.796 53.843 52.037 0.017 0.000 0.643 364 A CB -0.896 18.115 19.000 0.019 0.000 0.806 364 A HN 0.558 nan 8.150 nan 0.000 0.451 365 E N -0.191 120.020 120.200 0.017 0.000 2.076 365 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 365 E C 1.836 178.441 176.600 0.008 0.000 0.979 365 E CA 0.782 57.193 56.400 0.018 0.000 0.807 365 E CB -0.185 29.528 29.700 0.023 0.000 0.761 365 E HN 0.525 nan 8.360 nan 0.000 0.454 366 I N 1.168 121.723 120.570 -0.024 0.000 2.315 366 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 366 I C 1.833 177.973 176.117 0.038 0.000 1.117 366 I CA 1.275 62.528 61.300 -0.079 0.000 1.404 366 I CB -0.739 37.074 38.000 -0.312 0.000 1.071 366 I HN 0.119 nan 8.210 nan 0.000 0.419 367 K N 0.587 121.010 120.400 0.038 0.000 2.026 367 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 367 K C 2.039 178.711 176.600 0.121 0.000 1.048 367 K CA 1.577 57.918 56.287 0.089 0.000 0.929 367 K CB -0.114 32.406 32.500 0.032 0.000 0.713 367 K HN 0.113 nan 8.250 nan 0.000 0.439 368 E N 1.336 121.581 120.200 0.076 0.000 2.110 368 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 368 E C 1.738 178.397 176.600 0.098 0.000 0.988 368 E CA 1.362 57.807 56.400 0.074 0.000 0.804 368 E CB 0.079 29.807 29.700 0.046 0.000 0.745 368 E HN 0.169 nan 8.360 nan 0.000 0.458 369 E N -0.663 119.588 120.200 0.084 0.000 2.106 369 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 369 E C 1.970 178.637 176.600 0.113 0.000 0.984 369 E CA 0.887 57.345 56.400 0.096 0.000 0.806 369 E CB -0.315 29.360 29.700 -0.041 0.000 0.750 369 E HN 0.490 nan 8.360 nan 0.000 0.458 370 Y N 0.911 121.258 120.300 0.077 0.000 2.200 370 Y HA -0.141 4.408 4.550 -0.002 0.000 0.290 370 Y C 2.745 178.719 175.900 0.124 0.000 1.137 370 Y CA 1.381 59.537 58.100 0.093 0.000 1.163 370 Y CB -0.034 38.459 38.460 0.055 0.000 0.988 370 Y HN -0.043 nan 8.280 nan 0.000 0.518 371 R N 0.611 121.261 120.500 0.250 0.000 2.070 371 R HA -0.173 4.166 4.340 -0.002 0.000 0.233 371 R C 2.243 178.623 176.300 0.132 0.000 1.137 371 R CA 1.676 57.878 56.100 0.170 0.000 0.945 371 R CB -0.151 30.219 30.300 0.117 0.000 0.845 371 R HN 0.272 nan 8.270 nan 0.000 0.430 372 R N -1.117 119.444 120.500 0.101 0.000 2.075 372 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 372 R C 2.177 178.449 176.300 -0.048 0.000 1.126 372 R CA 1.641 57.746 56.100 0.008 0.000 0.963 372 R CB -0.374 29.900 30.300 -0.043 0.000 0.858 372 R HN 0.442 nan 8.270 nan 0.000 0.435 373 H N 0.069 119.133 119.070 -0.010 0.000 2.462 373 H HA 0.041 4.596 4.556 -0.002 0.000 0.292 373 H C 1.809 177.109 175.328 -0.047 0.000 1.049 373 H CA 0.964 56.976 56.048 -0.058 0.000 1.334 373 H CB 0.032 29.738 29.762 -0.093 0.000 1.404 373 H HN 0.175 nan 8.280 nan 0.000 0.544 374 N N 0.157 118.970 118.700 0.189 0.000 2.270 374 N HA -0.080 4.659 4.740 -0.002 0.000 0.181 374 N C 1.653 177.250 175.510 0.145 0.000 1.016 374 N CA 0.928 54.130 53.050 0.252 0.000 0.870 374 N CB 0.166 38.843 38.487 0.318 0.000 0.979 374 N HN 0.347 nan 8.380 nan 0.000 0.431 375 I N 0.795 121.409 120.570 0.074 0.000 2.353 375 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 375 I C 2.634 178.721 176.117 -0.050 0.000 1.119 375 I CA 0.703 62.017 61.300 0.023 0.000 1.417 375 I CB -0.138 37.869 38.000 0.011 0.000 1.078 375 I HN 0.034 nan 8.210 nan 0.000 0.421 376 R N 0.901 121.343 120.500 -0.097 0.000 2.092 376 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 376 R C 1.817 178.014 176.300 -0.173 0.000 1.119 376 R CA 1.427 57.443 56.100 -0.141 0.000 0.970 376 R CB 0.041 30.228 30.300 -0.189 0.000 0.864 376 R HN 0.399 nan 8.270 nan 0.000 0.440 377 N N -0.994 117.527 118.700 -0.298 0.000 2.499 377 N HA -0.004 4.735 4.740 -0.002 0.000 0.182 377 N C 0.354 175.501 175.510 -0.605 0.000 1.034 377 N CA 0.882 53.562 53.050 -0.616 0.000 0.882 377 N CB 0.332 37.962 38.487 -1.428 0.000 1.125 377 N HN 0.131 nan 8.380 nan 0.000 0.436 378 F N 0.614 120.627 119.950 0.106 0.000 2.772 378 F HA 0.312 4.838 4.527 -0.002 0.000 0.316 378 F C 0.984 176.891 175.800 0.178 0.000 1.114 378 F CA -0.882 57.227 58.000 0.182 0.000 1.191 378 F CB -0.223 38.911 39.000 0.223 0.000 1.065 378 F HN -0.201 nan 8.300 nan 0.000 0.534 379 S N 0.130 115.903 115.700 0.120 0.000 2.681 379 S HA 0.640 5.109 4.470 -0.002 0.000 0.270 379 S C 1.699 175.986 174.600 -0.522 0.000 1.209 379 S CA -0.140 57.990 58.200 -0.115 0.000 0.988 379 S CB 1.296 64.448 63.200 -0.080 0.000 1.006 379 S HN 0.144 nan 8.310 nan 0.000 0.558 380 A N 0.706 122.882 122.820 -1.073 0.000 1.958 380 A HA 0.049 4.368 4.320 -0.002 0.000 0.221 380 A C 1.862 179.146 177.584 -0.499 0.000 1.178 380 A CA 1.799 53.129 52.037 -1.179 0.000 0.642 380 A CB -1.624 16.796 19.000 -0.968 0.000 0.816 380 A HN 1.281 nan 8.150 nan 0.000 0.453 381 G N -0.648 107.963 108.800 -0.314 0.000 3.609 381 G HA2 0.441 4.400 3.960 -0.002 0.000 0.280 381 G HA3 0.441 4.400 3.960 -0.002 0.000 0.280 381 G C 0.548 175.364 174.900 -0.139 0.000 1.155 381 G CA 0.373 45.362 45.100 -0.184 0.000 0.876 381 G HN 0.721 nan 8.290 nan 0.000 0.535 382 G N -0.124 108.598 108.800 -0.129 0.000 2.442 382 G HA2 0.336 4.295 3.960 -0.002 0.000 0.249 382 G HA3 0.336 4.295 3.960 -0.002 0.000 0.249 382 G C 1.302 176.159 174.900 -0.072 0.000 1.263 382 G CA 0.220 45.267 45.100 -0.087 0.000 0.846 382 G HN 0.555 nan 8.290 nan 0.000 0.555 383 V N 0.123 119.975 119.914 -0.102 0.000 2.867 383 V HA -0.063 4.056 4.120 -0.002 0.000 0.260 383 V C 1.828 177.770 176.094 -0.253 0.000 1.099 383 V CA 1.407 63.602 62.300 -0.175 0.000 1.122 383 V CB -0.937 30.751 31.823 -0.225 0.000 0.708 383 V HN 0.543 nan 8.190 nan 0.000 0.490 384 F N 0.521 120.381 119.950 -0.151 0.000 2.419 384 F HA 0.265 4.791 4.527 -0.002 0.000 0.283 384 F C 2.414 178.305 175.800 0.152 0.000 1.044 384 F CA 1.095 59.050 58.000 -0.076 0.000 1.376 384 F CB -0.348 38.441 39.000 -0.353 0.000 1.131 384 F HN 0.131 nan 8.300 nan 0.000 0.585 385 E N 0.736 121.126 120.200 0.316 0.000 2.118 385 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 385 E C 1.981 178.682 176.600 0.169 0.000 0.992 385 E CA 1.548 58.146 56.400 0.330 0.000 0.804 385 E CB -0.256 29.633 29.700 0.314 0.000 0.741 385 E HN 0.396 nan 8.360 nan 0.000 0.458 386 Q N -0.137 119.700 119.800 0.060 0.000 2.112 386 Q HA -0.201 4.138 4.340 -0.002 0.000 0.206 386 Q C 1.512 177.493 176.000 -0.031 0.000 0.987 386 Q CA 1.685 57.481 55.803 -0.012 0.000 0.858 386 Q CB -0.110 28.598 28.738 -0.051 0.000 0.905 386 Q HN 0.382 nan 8.270 nan 0.000 0.420 387 D N 0.090 120.479 120.400 -0.020 0.000 2.234 387 D HA -0.095 4.544 4.640 -0.002 0.000 0.205 387 D C 1.237 177.402 176.300 -0.224 0.000 0.962 387 D CA 0.709 54.638 54.000 -0.118 0.000 0.855 387 D CB -0.119 40.582 40.800 -0.164 0.000 0.951 387 D HN 0.234 nan 8.370 nan 0.000 0.500 388 D N 0.525 120.801 120.400 -0.206 0.000 2.097 388 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 388 D C 2.183 177.945 176.300 -0.898 0.000 0.984 388 D CA 1.223 54.828 54.000 -0.658 0.000 0.826 388 D CB -0.371 40.087 40.800 -0.569 0.000 0.973 388 D HN 0.238 nan 8.370 nan 0.000 0.460 389 G N 0.957 109.542 108.800 -0.360 0.000 2.440 389 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 389 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 389 G C 1.611 176.478 174.900 -0.056 0.000 1.154 389 G CA 0.997 46.067 45.100 -0.051 0.000 0.767 389 G HN 0.223 nan 8.290 nan 0.000 0.552 390 E N 1.125 121.258 120.200 -0.111 0.000 2.051 390 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 390 E C 2.228 178.756 176.600 -0.121 0.000 0.991 390 E CA 1.691 58.036 56.400 -0.092 0.000 0.799 390 E CB -0.554 29.087 29.700 -0.100 0.000 0.748 390 E HN 0.630 nan 8.360 nan 0.000 0.449 391 N N -0.887 117.682 118.700 -0.218 0.000 2.106 391 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 391 N C 1.474 176.908 175.510 -0.127 0.000 1.029 391 N CA 1.109 54.034 53.050 -0.210 0.000 0.848 391 N CB -0.256 38.059 38.487 -0.287 0.000 1.007 391 N HN 0.265 nan 8.380 nan 0.000 0.423 392 W N 1.329 122.517 121.300 -0.186 0.000 2.358 392 W HA -0.028 4.631 4.660 -0.002 0.000 0.303 392 W C 2.177 178.545 176.519 -0.250 0.000 1.208 392 W CA 0.180 57.347 57.345 -0.297 0.000 1.274 392 W CB -1.243 28.111 29.460 -0.177 0.000 1.138 392 W HN -0.104 nan 8.180 nan 0.000 0.515 393 V N 0.473 120.447 119.914 0.099 0.000 2.287 393 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 393 V C 2.170 178.254 176.094 -0.017 0.000 1.053 393 V CA 2.433 64.763 62.300 0.050 0.000 1.027 393 V CB -0.819 31.040 31.823 0.059 0.000 0.646 393 V HN -0.008 nan 8.190 nan 0.000 0.447 394 E N -0.296 119.874 120.200 -0.050 0.000 2.274 394 E HA -0.058 4.291 4.350 -0.002 0.000 0.194 394 E C 1.893 178.430 176.600 -0.105 0.000 0.996 394 E CA 0.732 57.092 56.400 -0.067 0.000 0.840 394 E CB -0.187 29.472 29.700 -0.069 0.000 0.772 394 E HN 0.637 nan 8.360 nan 0.000 0.491 395 I N -0.100 120.359 120.570 -0.186 0.000 2.193 395 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 395 I C 2.306 178.306 176.117 -0.195 0.000 1.084 395 I CA 0.956 62.085 61.300 -0.284 0.000 1.365 395 I CB -0.230 37.378 38.000 -0.654 0.000 1.064 395 I HN 0.119 nan 8.210 nan 0.000 0.410 396 Q N 1.437 121.137 119.800 -0.166 0.000 2.135 396 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 396 Q C 2.014 178.016 176.000 0.003 0.000 0.981 396 Q CA 1.787 57.575 55.803 -0.025 0.000 0.856 396 Q CB -0.172 28.577 28.738 0.017 0.000 0.902 396 Q HN 0.210 nan 8.270 nan 0.000 0.425 397 K N -0.735 119.657 120.400 -0.014 0.000 2.057 397 K HA -0.061 4.258 4.320 -0.002 0.000 0.207 397 K C 1.848 178.449 176.600 0.002 0.000 1.049 397 K CA 1.851 58.138 56.287 0.000 0.000 0.931 397 K CB -1.006 31.491 32.500 -0.006 0.000 0.714 397 K HN 0.274 nan 8.250 nan 0.000 0.440 398 G N 0.598 109.388 108.800 -0.016 0.000 2.432 398 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 398 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 398 G C 1.336 176.244 174.900 0.014 0.000 1.135 398 G CA 0.830 45.925 45.100 -0.008 0.000 0.767 398 G HN 0.322 nan 8.290 nan 0.000 0.550 399 L N -0.061 121.178 121.223 0.027 0.000 2.622 399 L HA 0.091 4.430 4.340 -0.002 0.000 0.233 399 L C 2.816 179.726 176.870 0.068 0.000 1.156 399 L CA 0.089 54.965 54.840 0.060 0.000 0.866 399 L CB -0.158 41.962 42.059 0.102 0.000 0.980 399 L HN 0.180 nan 8.230 nan 0.000 0.448 400 R N 0.240 120.774 120.500 0.057 0.000 2.189 400 R HA 0.013 4.352 4.340 -0.002 0.000 0.218 400 R C 1.230 177.576 176.300 0.077 0.000 1.074 400 R CA 0.570 56.708 56.100 0.064 0.000 0.991 400 R CB -0.232 30.098 30.300 0.050 0.000 0.883 400 R HN 0.310 nan 8.270 nan 0.000 0.457 401 G N -0.848 107.994 108.800 0.071 0.000 2.476 401 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.269 401 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.269 401 G C -0.133 174.839 174.900 0.120 0.000 1.195 401 G CA -0.494 44.661 45.100 0.091 0.000 0.843 401 G HN 0.131 nan 8.290 nan 0.000 0.545 402 Y N 0.873 121.191 120.300 0.030 0.000 2.184 402 Y HA -0.021 4.528 4.550 -0.002 0.000 0.290 402 Y C 2.458 178.377 175.900 0.031 0.000 1.129 402 Y CA 1.744 59.863 58.100 0.032 0.000 1.144 402 Y CB 0.248 38.723 38.460 0.026 0.000 0.995 402 Y HN 0.349 nan 8.280 nan 0.000 0.513 403 K N 0.356 120.696 120.400 -0.101 0.000 2.288 403 K HA 0.070 4.389 4.320 -0.002 0.000 0.201 403 K C 2.111 178.635 176.600 -0.127 0.000 1.048 403 K CA 0.850 57.027 56.287 -0.183 0.000 0.956 403 K CB -0.492 31.995 32.500 -0.023 0.000 0.746 403 K HN 0.428 nan 8.250 nan 0.000 0.461 404 A N 1.308 124.090 122.820 -0.062 0.000 2.121 404 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 404 A C 1.666 179.228 177.584 -0.036 0.000 1.154 404 A CA 1.197 53.215 52.037 -0.032 0.000 0.679 404 A CB -0.044 18.956 19.000 0.001 0.000 0.795 404 A HN 0.195 nan 8.150 nan 0.000 0.458 405 K N -0.343 120.010 120.400 -0.078 0.000 2.374 405 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 405 K C 1.696 178.227 176.600 -0.115 0.000 1.040 405 K CA 0.685 56.938 56.287 -0.058 0.000 1.085 405 K CB 0.408 32.901 32.500 -0.012 0.000 0.873 405 K HN 0.551 nan 8.250 nan 0.000 0.539 406 S N 0.206 115.784 115.700 -0.203 0.000 2.436 406 S HA -0.007 4.462 4.470 -0.002 0.000 0.228 406 S C 0.855 175.390 174.600 -0.109 0.000 1.014 406 S CA 0.221 58.287 58.200 -0.223 0.000 0.950 406 S CB 0.086 63.081 63.200 -0.341 0.000 0.784 406 S HN 0.158 nan 8.310 nan 0.000 0.504 407 Q N 1.595 121.348 119.800 -0.079 0.000 2.306 407 Q HA 0.538 4.877 4.340 -0.002 0.000 0.265 407 Q C -2.835 173.146 176.000 -0.033 0.000 1.022 407 Q CA -2.660 53.115 55.803 -0.046 0.000 0.853 407 Q CB 1.543 30.258 28.738 -0.039 0.000 1.327 407 Q HN 0.204 nan 8.270 nan 0.000 0.449 408 P HA 0.072 nan 4.420 nan 0.000 0.272 408 P C -0.893 176.392 177.300 -0.025 0.000 1.230 408 P CA -0.034 63.048 63.100 -0.030 0.000 0.788 408 P CB 0.571 32.253 31.700 -0.030 0.000 0.949 409 L N 1.532 122.737 121.223 -0.030 0.000 2.360 409 L HA 0.343 4.682 4.340 -0.002 0.000 0.271 409 L C 0.809 177.662 176.870 -0.028 0.000 1.057 409 L CA -0.664 54.165 54.840 -0.018 0.000 0.803 409 L CB 0.724 42.784 42.059 0.001 0.000 1.207 409 L HN 0.350 nan 8.230 nan 0.000 0.445 410 N N 1.227 119.922 118.700 -0.009 0.000 2.401 410 N HA 0.363 5.102 4.740 -0.002 0.000 0.255 410 N C -0.388 175.119 175.510 -0.005 0.000 1.110 410 N CA -0.056 52.990 53.050 -0.007 0.000 0.949 410 N CB 0.900 39.392 38.487 0.007 0.000 1.110 410 N HN 0.672 nan 8.380 nan 0.000 0.490 411 A N 3.622 126.430 122.820 -0.020 0.000 3.113 411 A HA 0.195 4.514 4.320 -0.002 0.000 0.307 411 A C 0.405 177.980 177.584 -0.015 0.000 1.025 411 A CA -0.427 51.602 52.037 -0.012 0.000 1.012 411 A CB 0.160 19.144 19.000 -0.026 0.000 1.085 411 A HN 0.819 nan 8.150 nan 0.000 0.519 412 Q N -0.372 119.418 119.800 -0.017 0.000 2.319 412 Q HA 0.245 4.584 4.340 -0.002 0.000 0.209 412 Q C 0.597 176.580 176.000 -0.028 0.000 0.884 412 Q CA -0.107 55.684 55.803 -0.021 0.000 0.938 412 Q CB 0.344 29.072 28.738 -0.017 0.000 1.098 412 Q HN 0.792 nan 8.270 nan 0.000 0.517 413 M N 0.731 120.306 119.600 -0.042 0.000 2.303 413 M HA 0.073 4.552 4.480 -0.002 0.000 0.350 413 M C 0.474 176.751 176.300 -0.039 0.000 1.518 413 M CA 1.180 56.440 55.300 -0.067 0.000 1.070 413 M CB 0.191 32.706 32.600 -0.142 0.000 1.910 413 M HN 0.431 nan 8.290 nan 0.000 0.458 414 G N 4.525 113.313 108.800 -0.020 0.000 2.246 414 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.273 414 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.273 414 G C -0.431 174.465 174.900 -0.007 0.000 1.055 414 G CA 0.025 45.128 45.100 0.004 0.000 0.851 414 G HN 0.708 nan 8.290 nan 0.000 0.500 415 L N 0.293 121.508 121.223 -0.013 0.000 2.418 415 L HA 0.529 4.868 4.340 -0.002 0.000 0.274 415 L C 1.571 178.434 176.870 -0.012 0.000 1.135 415 L CA 1.779 56.609 54.840 -0.017 0.000 0.870 415 L CB 0.590 42.637 42.059 -0.019 0.000 1.154 415 L HN 1.451 nan 8.230 nan 0.000 0.462 416 G N 3.846 112.638 108.800 -0.014 0.000 2.153 416 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.252 416 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.252 416 G C 1.146 176.049 174.900 0.004 0.000 0.994 416 G CA 0.770 45.866 45.100 -0.007 0.000 0.698 416 G HN 0.693 nan 8.290 nan 0.000 0.521 417 R N -0.324 120.181 120.500 0.008 0.000 2.254 417 R HA 0.266 4.605 4.340 -0.002 0.000 0.193 417 R C 1.501 177.824 176.300 0.038 0.000 0.929 417 R CA 0.592 56.705 56.100 0.022 0.000 1.038 417 R CB 0.304 30.617 30.300 0.023 0.000 1.009 417 R HN 0.318 nan 8.270 nan 0.000 0.512 418 S N 1.411 117.129 115.700 0.030 0.000 2.548 418 S HA 0.102 4.571 4.470 -0.002 0.000 0.277 418 S C -0.603 174.032 174.600 0.058 0.000 1.315 418 S CA -0.535 57.691 58.200 0.043 0.000 1.050 418 S CB 0.681 63.887 63.200 0.010 0.000 0.918 418 S HN 0.171 nan 8.310 nan 0.000 0.497 419 Q N 1.533 121.392 119.800 0.097 0.000 2.421 419 Q HA 0.480 4.819 4.340 -0.002 0.000 0.280 419 Q C 0.348 176.436 176.000 0.146 0.000 1.085 419 Q CA -0.837 55.028 55.803 0.104 0.000 0.807 419 Q CB 0.762 29.557 28.738 0.095 0.000 1.405 419 Q HN 0.484 nan 8.270 nan 0.000 0.419 420 T N -2.825 111.807 114.554 0.129 0.000 3.113 420 T HA 0.145 4.494 4.350 -0.002 0.000 0.256 420 T C 1.035 175.838 174.700 0.173 0.000 1.131 420 T CA 0.527 62.721 62.100 0.155 0.000 1.074 420 T CB -0.150 68.792 68.868 0.123 0.000 0.944 420 T HN 0.773 nan 8.240 nan 0.000 0.516 421 G N 0.250 109.142 108.800 0.155 0.000 3.609 421 G HA2 0.202 4.161 3.960 -0.002 0.000 0.280 421 G HA3 0.202 4.161 3.960 -0.002 0.000 0.280 421 G C -0.143 174.845 174.900 0.146 0.000 1.155 421 G CA -0.661 44.517 45.100 0.130 0.000 0.876 421 G HN 0.650 nan 8.290 nan 0.000 0.535 422 H N 1.900 121.052 119.070 0.137 0.000 3.034 422 H HA 0.121 4.676 4.556 -0.002 0.000 0.324 422 H C -0.548 174.837 175.328 0.094 0.000 1.015 422 H CA -0.670 55.470 56.048 0.153 0.000 1.429 422 H CB 1.599 31.521 29.762 0.266 0.000 1.429 422 H HN 0.037 nan 8.280 nan 0.000 0.585 423 P HA -0.127 nan 4.420 nan 0.000 0.220 423 P C 0.120 177.382 177.300 -0.063 0.000 1.148 423 P CA 1.256 64.295 63.100 -0.103 0.000 0.803 423 P CB 0.547 32.142 31.700 -0.176 0.000 0.782 424 D N -1.967 118.442 120.400 0.014 0.000 2.422 424 D HA 0.152 4.791 4.640 -0.002 0.000 0.218 424 D C 0.018 175.963 176.300 -0.591 0.000 1.047 424 D CA 0.519 54.290 54.000 -0.381 0.000 0.885 424 D CB 0.047 40.425 40.800 -0.703 0.000 1.035 424 D HN 0.171 nan 8.370 nan 0.000 0.502 425 F N 1.169 121.332 119.950 0.354 0.000 2.518 425 F HA 0.401 4.927 4.527 -0.002 0.000 0.323 425 F C -2.287 173.653 175.800 0.233 0.000 1.129 425 F CA -2.543 55.592 58.000 0.223 0.000 0.920 425 F CB 1.985 41.201 39.000 0.360 0.000 1.160 425 F HN -0.308 nan 8.300 nan 0.000 0.440 426 P HA 0.435 nan 4.420 nan 0.000 0.278 426 P C 0.225 177.747 177.300 0.371 0.000 1.238 426 P CA 0.229 63.455 63.100 0.211 0.000 0.794 426 P CB 1.479 33.194 31.700 0.023 0.000 0.955 427 G N 2.181 111.197 108.800 0.360 0.000 2.610 427 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.304 427 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.304 427 G C -0.543 174.590 174.900 0.389 0.000 1.309 427 G CA -0.734 44.645 45.100 0.465 0.000 0.906 427 G HN 0.709 nan 8.290 nan 0.000 0.521 428 N N -0.009 118.865 118.700 0.291 0.000 2.400 428 N HA 0.371 5.110 4.740 -0.002 0.000 0.278 428 N C 0.030 175.633 175.510 0.155 0.000 1.247 428 N CA 0.276 53.418 53.050 0.153 0.000 0.970 428 N CB 0.312 38.815 38.487 0.027 0.000 1.312 428 N HN 0.708 nan 8.380 nan 0.000 0.488 429 V N 2.038 122.070 119.914 0.198 0.000 2.435 429 V HA 0.796 4.915 4.120 -0.002 0.000 0.290 429 V C 1.006 177.144 176.094 0.072 0.000 1.030 429 V CA -0.497 61.894 62.300 0.153 0.000 0.881 429 V CB 1.312 33.260 31.823 0.207 0.000 0.983 429 V HN 0.679 nan 8.190 nan 0.000 0.445 430 G N 2.176 110.960 108.800 -0.027 0.000 3.243 430 G HA2 0.484 4.443 3.960 -0.002 0.000 0.248 430 G HA3 0.484 4.443 3.960 -0.002 0.000 0.248 430 G C -1.655 173.212 174.900 -0.053 0.000 1.267 430 G CA -0.608 44.489 45.100 -0.005 0.000 0.906 430 G HN 0.446 nan 8.290 nan 0.000 0.592 431 Y N -0.182 120.035 120.300 -0.138 0.000 2.304 431 Y HA 0.364 4.913 4.550 -0.002 0.000 0.327 431 Y C 1.545 177.278 175.900 -0.279 0.000 1.209 431 Y CA -0.089 57.908 58.100 -0.172 0.000 1.299 431 Y CB 1.767 40.187 38.460 -0.067 0.000 1.249 431 Y HN 0.277 nan 8.280 nan 0.000 0.519 432 V N 5.892 125.157 119.914 -1.083 0.000 2.380 432 V HA -0.264 3.855 4.120 -0.002 0.000 0.251 432 V C -0.121 175.442 176.094 -0.884 0.000 1.063 432 V CA 1.759 63.406 62.300 -1.088 0.000 1.055 432 V CB -0.716 30.383 31.823 -1.206 0.000 0.657 432 V HN 0.684 nan 8.190 nan 0.000 0.455 433 Y N 0.939 120.795 120.300 -0.740 0.000 2.880 433 Y HA 0.730 5.279 4.550 -0.002 0.000 0.329 433 Y C 0.260 176.075 175.900 -0.141 0.000 1.156 433 Y CA -0.209 57.728 58.100 -0.273 0.000 1.348 433 Y CB 0.020 38.441 38.460 -0.065 0.000 1.280 433 Y HN 0.275 nan 8.280 nan 0.000 0.516 434 A N 1.088 123.883 122.820 -0.041 0.000 2.602 434 A HA 0.732 5.051 4.320 -0.002 0.000 0.290 434 A C -0.309 177.246 177.584 -0.048 0.000 1.114 434 A CA -0.924 51.089 52.037 -0.039 0.000 0.683 434 A CB 1.340 20.330 19.000 -0.018 0.000 1.281 434 A HN 0.523 nan 8.150 nan 0.000 0.416 435 E N -0.129 120.048 120.200 -0.040 0.000 2.815 435 E HA 0.109 4.458 4.350 -0.002 0.000 0.211 435 E C 0.292 176.882 176.600 -0.018 0.000 1.004 435 E CA -0.093 56.299 56.400 -0.014 0.000 1.173 435 E CB 0.847 30.547 29.700 0.001 0.000 1.163 435 E HN 0.667 nan 8.360 nan 0.000 0.449 436 E N 1.142 121.315 120.200 -0.044 0.000 2.051 436 E HA -0.060 4.289 4.350 -0.002 0.000 0.189 436 E C 1.884 178.432 176.600 -0.087 0.000 0.979 436 E CA 1.467 57.830 56.400 -0.063 0.000 0.803 436 E CB -0.005 29.650 29.700 -0.074 0.000 0.761 436 E HN 0.264 nan 8.360 nan 0.000 0.451 437 A N 0.652 123.407 122.820 -0.108 0.000 2.019 437 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 437 A C 2.332 179.861 177.584 -0.091 0.000 1.164 437 A CA 1.774 53.727 52.037 -0.140 0.000 0.644 437 A CB -0.782 18.132 19.000 -0.142 0.000 0.805 437 A HN 0.372 nan 8.150 nan 0.000 0.449 438 A N -0.098 122.704 122.820 -0.031 0.000 1.872 438 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 438 A C 2.224 179.862 177.584 0.090 0.000 1.187 438 A CA 1.300 53.347 52.037 0.017 0.000 0.614 438 A CB -0.441 18.624 19.000 0.107 0.000 0.826 438 A HN 0.506 nan 8.150 nan 0.000 0.442 439 R N -0.774 119.773 120.500 0.079 0.000 2.091 439 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 439 R C 2.346 178.680 176.300 0.057 0.000 1.136 439 R CA 1.209 57.361 56.100 0.087 0.000 0.959 439 R CB -0.634 29.673 30.300 0.012 0.000 0.856 439 R HN 0.548 nan 8.270 nan 0.000 0.437 440 G N 0.766 109.546 108.800 -0.034 0.000 2.418 440 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 440 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 440 G C 1.389 176.214 174.900 -0.125 0.000 1.158 440 G CA 0.549 45.601 45.100 -0.079 0.000 0.771 440 G HN 0.185 nan 8.290 nan 0.000 0.545 441 M N -0.725 118.772 119.600 -0.171 0.000 2.067 441 M HA -0.059 4.420 4.480 -0.002 0.000 0.260 441 M C 2.420 178.588 176.300 -0.219 0.000 1.069 441 M CA 1.482 56.626 55.300 -0.261 0.000 1.117 441 M CB -0.165 32.270 32.600 -0.274 0.000 1.334 441 M HN 0.393 nan 8.290 nan 0.000 0.407 442 Y N -1.617 118.664 120.300 -0.032 0.000 2.373 442 Y HA -0.248 4.301 4.550 -0.002 0.000 0.293 442 Y C 2.425 178.381 175.900 0.094 0.000 1.129 442 Y CA 1.531 59.631 58.100 -0.001 0.000 1.226 442 Y CB -0.514 37.885 38.460 -0.102 0.000 1.000 442 Y HN 0.459 nan 8.280 nan 0.000 0.549 443 H N -1.094 118.022 119.070 0.078 0.000 2.326 443 H HA -0.183 4.372 4.556 -0.002 0.000 0.301 443 H C 2.161 177.432 175.328 -0.095 0.000 1.081 443 H CA 2.277 58.324 56.048 -0.002 0.000 1.334 443 H CB -0.293 29.444 29.762 -0.043 0.000 1.385 443 H HN 0.375 nan 8.280 nan 0.000 0.504 444 H N -1.382 117.466 119.070 -0.369 0.000 2.389 444 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 444 H C 2.036 177.033 175.328 -0.551 0.000 1.081 444 H CA 1.762 57.435 56.048 -0.625 0.000 1.345 444 H CB -0.459 28.755 29.762 -0.913 0.000 1.393 444 H HN 0.554 nan 8.280 nan 0.000 0.520 445 W N 0.612 121.639 121.300 -0.454 0.000 2.335 445 W HA -0.290 4.369 4.660 -0.002 0.000 0.311 445 W C 2.350 178.754 176.519 -0.191 0.000 1.213 445 W CA 2.016 59.271 57.345 -0.149 0.000 1.274 445 W CB -0.324 29.181 29.460 0.076 0.000 1.148 445 W HN 0.237 nan 8.180 nan 0.000 0.498 446 M N 1.130 120.659 119.600 -0.120 0.000 2.117 446 M HA -0.200 4.279 4.480 -0.002 0.000 0.262 446 M C 1.963 177.975 176.300 -0.481 0.000 1.065 446 M CA 1.930 57.027 55.300 -0.338 0.000 1.114 446 M CB -0.884 31.675 32.600 -0.069 0.000 1.361 446 M HN 0.128 nan 8.290 nan 0.000 0.408 447 R N -0.243 119.932 120.500 -0.542 0.000 2.082 447 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 447 R C 2.280 178.266 176.300 -0.524 0.000 1.136 447 R CA 2.070 57.843 56.100 -0.545 0.000 0.935 447 R CB -0.518 29.385 30.300 -0.662 0.000 0.842 447 R HN 0.464 nan 8.270 nan 0.000 0.430 448 M N -0.152 119.076 119.600 -0.620 0.000 2.279 448 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 448 M C 1.996 178.011 176.300 -0.475 0.000 1.062 448 M CA 1.264 56.255 55.300 -0.515 0.000 1.099 448 M CB -0.069 32.293 32.600 -0.398 0.000 1.394 448 M HN 0.133 nan 8.290 nan 0.000 0.426 449 M N -0.684 118.557 119.600 -0.598 0.000 2.558 449 M HA -0.010 4.469 4.480 -0.002 0.000 0.255 449 M C 1.802 177.853 176.300 -0.415 0.000 1.113 449 M CA 1.095 56.033 55.300 -0.604 0.000 1.097 449 M CB -0.554 31.427 32.600 -1.033 0.000 1.426 449 M HN 0.322 nan 8.290 nan 0.000 0.488 450 S N -1.977 113.507 115.700 -0.360 0.000 2.589 450 S HA 0.209 4.678 4.470 -0.002 0.000 0.235 450 S C 0.312 174.789 174.600 -0.205 0.000 1.051 450 S CA -0.519 57.536 58.200 -0.242 0.000 0.978 450 S CB 0.533 63.606 63.200 -0.212 0.000 0.929 450 S HN 0.382 nan 8.310 nan 0.000 0.523 451 E N 3.074 123.123 120.200 -0.251 0.000 2.102 451 E HA 0.296 4.645 4.350 -0.002 0.000 0.263 451 E C -2.088 174.361 176.600 -0.251 0.000 0.894 451 E CA -2.301 53.967 56.400 -0.220 0.000 0.746 451 E CB 1.682 31.249 29.700 -0.221 0.000 1.129 451 E HN 0.215 nan 8.360 nan 0.000 0.416 452 P HA -0.111 nan 4.420 nan 0.000 0.225 452 P C 0.212 177.391 177.300 -0.202 0.000 1.156 452 P CA 0.730 63.722 63.100 -0.181 0.000 0.787 452 P CB 0.355 31.988 31.700 -0.111 0.000 0.802 453 S N -2.182 113.409 115.700 -0.181 0.000 2.568 453 S HA 0.305 4.774 4.470 -0.002 0.000 0.302 453 S C 0.268 174.780 174.600 -0.147 0.000 1.082 453 S CA -0.825 57.299 58.200 -0.127 0.000 1.009 453 S CB 0.693 63.881 63.200 -0.019 0.000 1.069 453 S HN -0.003 nan 8.310 nan 0.000 0.500 454 W N 1.137 122.456 121.300 0.032 0.000 2.519 454 W HA 0.141 4.800 4.660 -0.001 0.000 0.266 454 W C 2.493 179.029 176.519 0.027 0.000 1.253 454 W CA 0.518 57.894 57.345 0.051 0.000 1.274 454 W CB -0.277 29.220 29.460 0.060 0.000 1.114 454 W HN 0.938 nan 8.180 nan 0.000 0.596 455 A N 0.121 123.061 122.820 0.200 0.000 2.076 455 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 455 A C 1.966 179.597 177.584 0.078 0.000 1.160 455 A CA 2.370 54.476 52.037 0.115 0.000 0.653 455 A CB -1.084 17.961 19.000 0.075 0.000 0.801 455 A HN 0.335 nan 8.150 nan 0.000 0.455 456 T N -3.764 110.825 114.554 0.057 0.000 3.034 456 T HA 0.252 4.601 4.350 -0.002 0.000 0.248 456 T C 1.726 176.464 174.700 0.063 0.000 1.040 456 T CA 0.674 62.791 62.100 0.030 0.000 1.107 456 T CB -0.218 68.636 68.868 -0.023 0.000 0.932 456 T HN 0.228 nan 8.240 nan 0.000 0.474 457 L N 0.982 122.263 121.223 0.098 0.000 2.249 457 L HA 0.265 4.604 4.340 -0.002 0.000 0.207 457 L C 1.335 178.462 176.870 0.429 0.000 1.090 457 L CA 0.092 55.054 54.840 0.204 0.000 0.802 457 L CB -0.195 41.832 42.059 -0.054 0.000 0.947 457 L HN 0.362 nan 8.230 nan 0.000 0.453 458 K N 2.077 122.684 120.400 0.345 0.000 2.485 458 K HA 0.120 4.439 4.320 -0.002 0.000 0.277 458 K C -2.257 174.143 176.600 -0.333 0.000 0.990 458 K CA -1.220 55.085 56.287 0.029 0.000 0.994 458 K CB -0.182 32.344 32.500 0.043 0.000 0.906 458 K HN -0.097 nan 8.250 nan 0.000 0.488 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.630 63.100 -0.782 0.000 0.800 459 P CB 0.000 31.133 31.700 -0.945 0.000 0.726