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 1tp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQIQISKHVK DVGLPSIHTP TKTKLQPSVF YDIFPGSKEP AVLTEKDPRL DATA SEQUENCE KVDFDSALFS KYKGNTECSL NEHIQVAVAH YSAQLATLDI DPQPIAXEDS DATA SEQUENCE VFGXDGLEAL DLNTSAGYPY VTLGIKKKDL INNKTKDISK LKLALDKYDV DATA SEQUENCE DLPXITFLKD ELRKKDKIAA GKTRVIEASS INDTILFRTV YGNLFSKFHL DATA SEQUENCE NPGVVTGCAV GCDPETFWSK IPLXLDGDCI XAFDYTNYDG SIHPIWFKAL DATA SEQUENCE GXVLDNLSFN PTLINRLCNS KHIFKSTYYE VEGGVPSGCS GTSIFNSXIN DATA SEQUENCE NIIIRTLVLD AYKHIDLDKL KIIAYGDDVI FSYKYKLDXE AIAKEGQKYG DATA SEQUENCE LTITPADKSS EFKELDYGNV TFLKRGFRQD DKYKFLIHPT FPVEEIYESI DATA SEQUENCE RWTKKPSQXQ EHVLSLCHLX WHNGPEIYKD FETKIRSVSA GRALYIPPYE DATA SEQUENCE LLRHEWYEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 175.032 174.900 0.220 0.000 0.946 1 G CA 0.000 45.217 45.100 0.194 0.000 0.502 2 Q N 2.686 122.544 119.800 0.097 0.000 2.320 2 Q HA 0.559 4.907 4.340 0.014 0.000 0.268 2 Q C -0.407 175.554 176.000 -0.065 0.000 1.023 2 Q CA -0.718 55.097 55.803 0.020 0.000 0.744 2 Q CB 1.024 29.759 28.738 -0.006 0.000 1.246 2 Q HN 0.546 nan 8.270 nan 0.000 0.462 3 I N 5.325 125.800 120.570 -0.158 0.000 2.578 3 I HA -0.068 4.110 4.170 0.014 0.000 0.286 3 I C 1.020 177.084 176.117 -0.088 0.000 1.126 3 I CA -0.017 61.167 61.300 -0.193 0.000 1.380 3 I CB 0.881 38.707 38.000 -0.290 0.000 1.408 3 I HN 0.729 nan 8.210 nan 0.000 0.532 4 Q N 6.140 125.906 119.800 -0.056 0.000 1.984 4 Q HA 0.069 4.418 4.340 0.014 0.000 0.196 4 Q C 0.374 176.362 176.000 -0.020 0.000 0.975 4 Q CA 1.247 57.029 55.803 -0.034 0.000 0.827 4 Q CB 0.033 28.754 28.738 -0.029 0.000 0.894 4 Q HN 0.746 nan 8.270 nan 0.000 0.438 5 I N -3.122 117.443 120.570 -0.007 0.000 2.689 5 I HA 0.617 4.795 4.170 0.014 0.000 0.299 5 I C -0.684 175.450 176.117 0.028 0.000 1.059 5 I CA -0.881 60.430 61.300 0.017 0.000 1.055 5 I CB 2.565 40.598 38.000 0.054 0.000 1.243 5 I HN -0.128 nan 8.210 nan 0.000 0.425 6 S N 4.269 119.986 115.700 0.029 0.000 2.619 6 S HA 0.822 5.301 4.470 0.014 0.000 0.280 6 S C -1.136 173.474 174.600 0.017 0.000 1.150 6 S CA -0.636 57.582 58.200 0.030 0.000 0.978 6 S CB 0.719 63.889 63.200 -0.051 0.000 1.041 6 S HN 0.926 nan 8.310 nan 0.000 0.485 7 K N 2.441 122.878 120.400 0.061 0.000 2.579 7 K HA 0.445 4.773 4.320 0.014 0.000 0.284 7 K C -1.413 175.185 176.600 -0.003 0.000 0.990 7 K CA -1.102 55.183 56.287 -0.003 0.000 0.880 7 K CB 0.323 32.877 32.500 0.090 0.000 1.488 7 K HN 0.603 nan 8.250 nan 0.000 0.425 8 H N 0.354 119.468 119.070 0.074 0.000 2.897 8 H HA -0.032 4.533 4.556 0.015 0.000 0.347 8 H C 1.493 176.852 175.328 0.051 0.000 1.068 8 H CA 0.357 56.438 56.048 0.054 0.000 1.426 8 H CB 0.765 30.540 29.762 0.021 0.000 1.410 8 H HN 0.554 nan 8.280 nan 0.000 0.597 9 V N 1.591 121.601 119.914 0.159 0.000 2.594 9 V HA -0.247 3.882 4.120 0.014 0.000 0.253 9 V C 1.993 178.106 176.094 0.033 0.000 1.069 9 V CA 1.859 64.202 62.300 0.072 0.000 1.082 9 V CB -0.561 31.293 31.823 0.052 0.000 0.680 9 V HN 0.829 nan 8.190 nan 0.000 0.469 10 K N 0.692 121.129 120.400 0.062 0.000 2.097 10 K HA -0.160 4.168 4.320 0.014 0.000 0.205 10 K C 1.337 177.943 176.600 0.010 0.000 1.050 10 K CA 1.820 58.118 56.287 0.018 0.000 0.938 10 K CB -0.576 31.922 32.500 -0.003 0.000 0.718 10 K HN 0.433 nan 8.250 nan 0.000 0.442 11 D N 1.108 121.535 120.400 0.045 0.000 2.363 11 D HA -0.005 4.643 4.640 0.014 0.000 0.226 11 D C 1.292 177.587 176.300 -0.009 0.000 1.020 11 D CA 0.462 54.480 54.000 0.030 0.000 0.892 11 D CB 0.656 41.505 40.800 0.081 0.000 0.900 11 D HN 0.123 nan 8.370 nan 0.000 0.531 12 V N -1.108 118.778 119.914 -0.048 0.000 3.548 12 V HA 0.284 4.412 4.120 0.014 0.000 0.279 12 V C 1.438 177.453 176.094 -0.132 0.000 1.446 12 V CA 0.399 62.619 62.300 -0.135 0.000 1.023 12 V CB 0.897 32.542 31.823 -0.297 0.000 0.820 12 V HN 0.233 nan 8.190 nan 0.000 0.438 13 G N 1.277 110.029 108.800 -0.080 0.000 2.140 13 G HA2 -0.190 3.778 3.960 0.014 0.000 0.211 13 G HA3 -0.190 3.778 3.960 0.014 0.000 0.211 13 G C -0.239 174.630 174.900 -0.053 0.000 1.013 13 G CA 0.166 45.231 45.100 -0.057 0.000 0.705 13 G HN 0.397 nan 8.290 nan 0.000 0.508 14 L N -0.156 121.028 121.223 -0.066 0.000 2.330 14 L HA 0.620 4.969 4.340 0.014 0.000 0.271 14 L C -1.993 174.878 176.870 0.002 0.000 1.013 14 L CA -2.540 52.275 54.840 -0.042 0.000 0.816 14 L CB 2.028 44.006 42.059 -0.135 0.000 1.287 14 L HN -0.099 nan 8.230 nan 0.000 0.435 15 P HA 0.176 nan 4.420 nan 0.000 0.276 15 P C -1.000 176.295 177.300 -0.008 0.000 1.261 15 P CA -0.484 62.626 63.100 0.017 0.000 0.800 15 P CB 0.820 32.537 31.700 0.028 0.000 1.066 16 S N 0.781 116.453 115.700 -0.046 0.000 2.457 16 S HA 0.382 4.860 4.470 0.014 0.000 0.289 16 S C -0.001 174.510 174.600 -0.148 0.000 1.163 16 S CA -0.438 57.722 58.200 -0.067 0.000 1.078 16 S CB -0.273 62.894 63.200 -0.054 0.000 0.987 16 S HN 0.164 nan 8.310 nan 0.000 0.482 17 I N 5.427 125.915 120.570 -0.135 0.000 2.395 17 I HA 0.206 4.385 4.170 0.014 0.000 0.289 17 I C 0.203 176.229 176.117 -0.150 0.000 1.023 17 I CA -0.553 60.628 61.300 -0.198 0.000 1.350 17 I CB 0.296 38.223 38.000 -0.122 0.000 1.409 17 I HN 0.653 nan 8.210 nan 0.000 0.507 18 H N 2.737 121.782 119.070 -0.042 0.000 2.562 18 H HA 0.627 5.191 4.556 0.014 0.000 0.314 18 H C -0.112 175.202 175.328 -0.024 0.000 1.079 18 H CA -1.339 54.689 56.048 -0.033 0.000 1.349 18 H CB 0.256 30.022 29.762 0.005 0.000 1.432 18 H HN 0.551 nan 8.280 nan 0.000 0.479 19 T N 0.651 115.275 114.554 0.117 0.000 2.887 19 T HA 0.479 4.838 4.350 0.014 0.000 0.288 19 T C -2.555 172.226 174.700 0.136 0.000 1.021 19 T CA -2.125 60.047 62.100 0.121 0.000 1.000 19 T CB 1.040 69.937 68.868 0.048 0.000 1.034 19 T HN 0.364 nan 8.240 nan 0.000 0.467 20 P HA 0.168 nan 4.420 nan 0.000 0.261 20 P C 0.627 177.999 177.300 0.120 0.000 1.183 20 P CA -0.006 63.172 63.100 0.129 0.000 0.761 20 P CB 0.527 32.314 31.700 0.145 0.000 0.785 21 T N 0.960 115.563 114.554 0.083 0.000 3.037 21 T HA 0.083 4.442 4.350 0.014 0.000 0.251 21 T C 0.477 175.209 174.700 0.052 0.000 1.079 21 T CA 0.591 62.734 62.100 0.073 0.000 1.067 21 T CB -0.099 68.799 68.868 0.050 0.000 0.948 21 T HN 0.090 nan 8.240 nan 0.000 0.496 22 K N 1.428 121.857 120.400 0.048 0.000 2.371 22 K HA 0.488 4.816 4.320 0.014 0.000 0.251 22 K C -0.456 176.167 176.600 0.039 0.000 0.934 22 K CA -0.553 55.754 56.287 0.034 0.000 0.798 22 K CB 1.669 34.185 32.500 0.026 0.000 1.204 22 K HN -0.040 nan 8.250 nan 0.000 0.427 23 T N 1.856 116.427 114.554 0.028 0.000 2.903 23 T HA 0.127 4.485 4.350 0.014 0.000 0.314 23 T C 0.485 175.208 174.700 0.038 0.000 1.078 23 T CA 0.388 62.503 62.100 0.025 0.000 1.114 23 T CB 0.309 69.176 68.868 -0.003 0.000 0.987 23 T HN 0.598 nan 8.240 nan 0.000 0.548 24 K N 2.669 123.092 120.400 0.038 0.000 2.367 24 K HA 0.247 4.575 4.320 0.014 0.000 0.194 24 K C 0.320 176.965 176.600 0.076 0.000 1.027 24 K CA -0.073 56.243 56.287 0.048 0.000 1.075 24 K CB 0.243 32.764 32.500 0.036 0.000 0.845 24 K HN 0.493 nan 8.250 nan 0.000 0.529 25 L N 2.952 124.223 121.223 0.080 0.000 2.416 25 L HA 0.040 4.389 4.340 0.014 0.000 0.272 25 L C 0.242 177.289 176.870 0.296 0.000 1.161 25 L CA 0.207 55.142 54.840 0.159 0.000 0.845 25 L CB 0.524 42.607 42.059 0.040 0.000 1.119 25 L HN 0.189 nan 8.230 nan 0.000 0.464 26 Q N 3.420 123.458 119.800 0.396 0.000 2.416 26 Q HA 0.548 4.897 4.340 0.014 0.000 0.281 26 Q C -2.849 173.265 176.000 0.190 0.000 1.067 26 Q CA -2.394 53.599 55.803 0.317 0.000 0.809 26 Q CB 2.072 30.884 28.738 0.123 0.000 1.418 26 Q HN 0.207 nan 8.270 nan 0.000 0.411 27 P HA -0.037 nan 4.420 nan 0.000 0.264 27 P C -0.564 176.583 177.300 -0.255 0.000 1.193 27 P CA 0.452 63.165 63.100 -0.645 0.000 0.763 27 P CB 0.800 31.913 31.700 -0.978 0.000 0.810 28 S N 1.629 117.249 115.700 -0.133 0.000 2.707 28 S HA 0.177 4.655 4.470 0.014 0.000 0.276 28 S C 1.328 175.851 174.600 -0.128 0.000 1.179 28 S CA -0.351 57.823 58.200 -0.043 0.000 0.992 28 S CB 0.507 63.779 63.200 0.119 0.000 1.030 28 S HN 0.302 nan 8.310 nan 0.000 0.554 29 V N -1.561 118.180 119.914 -0.289 0.000 3.186 29 V HA 0.091 4.219 4.120 0.014 0.000 0.270 29 V C 1.068 176.878 176.094 -0.474 0.000 1.149 29 V CA 1.181 63.229 62.300 -0.419 0.000 1.160 29 V CB -1.687 29.791 31.823 -0.575 0.000 0.758 29 V HN 0.778 nan 8.190 nan 0.000 0.516 30 F N -1.979 118.013 119.950 0.071 0.000 2.695 30 F HA 0.301 4.836 4.527 0.014 0.000 0.303 30 F C 1.960 177.864 175.800 0.174 0.000 1.091 30 F CA -0.122 57.971 58.000 0.154 0.000 1.300 30 F CB -0.296 38.842 39.000 0.229 0.000 1.071 30 F HN 0.091 nan 8.300 nan 0.000 0.578 31 Y N 1.863 122.188 120.300 0.043 0.000 2.132 31 Y HA -0.339 4.219 4.550 0.013 0.000 0.280 31 Y C 1.834 177.728 175.900 -0.010 0.000 1.193 31 Y CA 2.050 60.109 58.100 -0.068 0.000 1.157 31 Y CB -0.266 38.047 38.460 -0.245 0.000 0.966 31 Y HN 0.011 nan 8.280 nan 0.000 0.511 32 D N -0.806 119.642 120.400 0.081 0.000 2.333 32 D HA -0.042 4.606 4.640 0.014 0.000 0.208 32 D C 2.100 178.360 176.300 -0.067 0.000 0.984 32 D CA 0.520 54.509 54.000 -0.017 0.000 0.873 32 D CB 0.124 40.933 40.800 0.014 0.000 0.935 32 D HN 0.356 nan 8.370 nan 0.000 0.521 33 I N 0.156 120.704 120.570 -0.037 0.000 2.439 33 I HA -0.066 4.112 4.170 0.014 0.000 0.251 33 I C 0.631 176.449 176.117 -0.497 0.000 1.139 33 I CA 0.867 62.020 61.300 -0.245 0.000 1.438 33 I CB -0.522 37.358 38.000 -0.200 0.000 1.085 33 I HN -0.185 nan 8.210 nan 0.000 0.427 34 F N 0.843 120.707 119.950 -0.144 0.000 2.556 34 F HA 0.505 5.040 4.527 0.014 0.000 0.327 34 F C -2.312 173.367 175.800 -0.202 0.000 1.059 34 F CA -2.818 55.033 58.000 -0.247 0.000 0.953 34 F CB 0.535 39.380 39.000 -0.259 0.000 1.227 34 F HN -0.269 nan 8.300 nan 0.000 0.478 35 P HA 0.562 nan 4.420 nan 0.000 0.286 35 P C -0.745 176.602 177.300 0.078 0.000 1.261 35 P CA -0.460 62.647 63.100 0.011 0.000 0.821 35 P CB 1.499 33.218 31.700 0.032 0.000 1.013 36 G N -0.314 108.508 108.800 0.037 0.000 2.616 36 G HA2 0.399 4.367 3.960 0.014 0.000 0.294 36 G HA3 0.399 4.367 3.960 0.014 0.000 0.294 36 G C -0.228 174.728 174.900 0.092 0.000 1.489 36 G CA -0.405 44.752 45.100 0.096 0.000 0.836 36 G HN 0.250 nan 8.290 nan 0.000 0.527 37 S N -0.419 115.358 115.700 0.129 0.000 2.665 37 S HA 0.215 4.693 4.470 0.014 0.000 0.240 37 S C 0.913 175.608 174.600 0.159 0.000 1.081 37 S CA -0.082 58.193 58.200 0.126 0.000 0.887 37 S CB 0.194 63.445 63.200 0.085 0.000 0.805 37 S HN 0.560 nan 8.310 nan 0.000 0.486 38 K N 2.313 122.802 120.400 0.147 0.000 2.494 38 K HA 0.100 4.428 4.320 0.014 0.000 0.273 38 K C 0.178 176.828 176.600 0.083 0.000 0.970 38 K CA 0.660 57.001 56.287 0.089 0.000 0.963 38 K CB 0.191 32.723 32.500 0.053 0.000 0.913 38 K HN 0.535 nan 8.250 nan 0.000 0.502 39 E N 0.760 120.895 120.200 -0.108 0.000 2.454 39 E HA 0.343 4.701 4.350 0.014 0.000 0.279 39 E C -2.988 173.351 176.600 -0.436 0.000 1.029 39 E CA -2.570 53.620 56.400 -0.350 0.000 0.831 39 E CB 0.966 30.653 29.700 -0.023 0.000 1.405 39 E HN 0.107 nan 8.360 nan 0.000 0.463 40 P HA -0.003 nan 4.420 nan 0.000 0.263 40 P C -0.743 176.462 177.300 -0.158 0.000 1.175 40 P CA 0.537 63.438 63.100 -0.333 0.000 0.761 40 P CB 0.444 31.982 31.700 -0.270 0.000 0.794 41 A N 3.603 126.364 122.820 -0.097 0.000 2.386 41 A HA 0.208 4.537 4.320 0.014 0.000 0.248 41 A C 0.014 177.591 177.584 -0.012 0.000 1.082 41 A CA -0.378 51.643 52.037 -0.026 0.000 0.789 41 A CB -0.013 18.998 19.000 0.018 0.000 1.025 41 A HN 0.396 nan 8.150 nan 0.000 0.490 42 V N 2.399 122.311 119.914 -0.002 0.000 2.540 42 V HA 0.013 4.142 4.120 0.014 0.000 0.297 42 V C 0.924 176.992 176.094 -0.044 0.000 1.024 42 V CA 0.697 62.929 62.300 -0.112 0.000 1.105 42 V CB 0.219 31.902 31.823 -0.234 0.000 0.938 42 V HN 0.733 nan 8.190 nan 0.000 0.482 43 L N 3.608 124.773 121.223 -0.097 0.000 2.858 43 L HA 0.322 4.671 4.340 0.014 0.000 0.251 43 L C 0.597 177.493 176.870 0.043 0.000 1.149 43 L CA 0.367 55.258 54.840 0.084 0.000 0.955 43 L CB 0.793 42.907 42.059 0.093 0.000 1.289 43 L HN 0.748 nan 8.230 nan 0.000 0.542 44 T N -1.327 113.048 114.554 -0.298 0.000 2.894 44 T HA 0.220 4.578 4.350 0.014 0.000 0.309 44 T C 0.423 174.864 174.700 -0.432 0.000 1.208 44 T CA -0.378 61.607 62.100 -0.191 0.000 1.016 44 T CB 1.835 70.658 68.868 -0.076 0.000 1.192 44 T HN 0.192 nan 8.240 nan 0.000 0.491 45 E N 1.442 121.604 120.200 -0.064 0.000 2.209 45 E HA -0.101 4.257 4.350 0.014 0.000 0.196 45 E C 0.607 177.170 176.600 -0.062 0.000 0.993 45 E CA 0.888 57.301 56.400 0.022 0.000 0.819 45 E CB -0.030 29.762 29.700 0.154 0.000 0.745 45 E HN 0.543 nan 8.360 nan 0.000 0.477 46 K N 1.430 121.788 120.400 -0.070 0.000 2.535 46 K HA 0.208 4.537 4.320 0.014 0.000 0.242 46 K C -0.713 175.841 176.600 -0.077 0.000 1.210 46 K CA -0.203 56.053 56.287 -0.052 0.000 1.178 46 K CB 0.382 32.870 32.500 -0.021 0.000 1.778 46 K HN -0.189 nan 8.250 nan 0.000 0.372 47 D N 2.202 122.536 120.400 -0.111 0.000 2.462 47 D HA 0.192 4.840 4.640 0.014 0.000 0.245 47 D C -1.961 174.303 176.300 -0.061 0.000 1.122 47 D CA -2.309 51.631 54.000 -0.100 0.000 0.864 47 D CB 2.151 42.852 40.800 -0.166 0.000 1.098 47 D HN 0.022 nan 8.370 nan 0.000 0.541 48 P HA -0.114 nan 4.420 nan 0.000 0.219 48 P C 0.899 178.195 177.300 -0.007 0.000 1.144 48 P CA 0.953 64.045 63.100 -0.012 0.000 0.806 48 P CB 0.250 31.949 31.700 -0.003 0.000 0.771 49 R N -1.629 118.863 120.500 -0.014 0.000 2.323 49 R HA 0.117 4.466 4.340 0.014 0.000 0.198 49 R C 0.839 177.137 176.300 -0.003 0.000 0.988 49 R CA -0.014 56.085 56.100 -0.002 0.000 1.041 49 R CB -0.356 29.943 30.300 -0.001 0.000 0.926 49 R HN 0.278 nan 8.270 nan 0.000 0.476 50 L N 0.544 121.758 121.223 -0.015 0.000 2.466 50 L HA 0.103 4.452 4.340 0.014 0.000 0.257 50 L C 1.403 178.284 176.870 0.018 0.000 1.189 50 L CA 0.272 55.111 54.840 -0.001 0.000 0.813 50 L CB 0.847 42.895 42.059 -0.019 0.000 1.118 50 L HN -0.004 nan 8.230 nan 0.000 0.471 51 K N 0.509 120.929 120.400 0.034 0.000 2.625 51 K HA 0.140 4.469 4.320 0.014 0.000 0.202 51 K C -0.026 176.600 176.600 0.044 0.000 1.412 51 K CA 0.161 56.469 56.287 0.035 0.000 0.989 51 K CB 0.785 33.306 32.500 0.035 0.000 1.682 51 K HN 0.424 nan 8.250 nan 0.000 0.496 52 V N 0.556 120.506 119.914 0.059 0.000 3.134 52 V HA 0.351 4.479 4.120 0.014 0.000 0.313 52 V C -0.024 176.127 176.094 0.095 0.000 1.069 52 V CA -0.892 61.448 62.300 0.067 0.000 1.048 52 V CB 1.301 33.165 31.823 0.068 0.000 1.119 52 V HN 0.242 nan 8.190 nan 0.000 0.461 53 D N 0.325 120.780 120.400 0.092 0.000 2.414 53 D HA 0.025 4.674 4.640 0.014 0.000 0.242 53 D C 0.424 176.841 176.300 0.195 0.000 1.129 53 D CA -0.009 54.063 54.000 0.120 0.000 0.885 53 D CB 1.000 41.848 40.800 0.080 0.000 1.198 53 D HN 0.595 nan 8.370 nan 0.000 0.437 54 F N 3.284 123.257 119.950 0.038 0.000 2.022 54 F HA -0.168 4.368 4.527 0.015 0.000 0.293 54 F C 1.965 177.803 175.800 0.063 0.000 1.142 54 F CA 1.302 59.335 58.000 0.055 0.000 1.177 54 F CB -0.402 38.639 39.000 0.070 0.000 0.982 54 F HN 0.451 nan 8.300 nan 0.000 0.473 55 D N -0.563 119.858 120.400 0.035 0.000 2.203 55 D HA -0.219 4.429 4.640 0.014 0.000 0.199 55 D C 2.417 178.663 176.300 -0.090 0.000 0.997 55 D CA 1.545 55.475 54.000 -0.117 0.000 0.863 55 D CB -0.386 40.358 40.800 -0.093 0.000 0.928 55 D HN 0.316 nan 8.370 nan 0.000 0.458 56 S N 0.423 116.113 115.700 -0.016 0.000 2.344 56 S HA -0.136 4.342 4.470 0.014 0.000 0.217 56 S C 2.117 176.730 174.600 0.021 0.000 1.033 56 S CA 1.696 59.899 58.200 0.006 0.000 1.017 56 S CB -0.128 63.088 63.200 0.027 0.000 0.941 56 S HN 0.266 nan 8.310 nan 0.000 0.430 57 A N 0.960 123.794 122.820 0.024 0.000 1.969 57 A HA 0.068 4.396 4.320 0.014 0.000 0.218 57 A C 2.121 179.687 177.584 -0.030 0.000 1.169 57 A CA 1.303 53.349 52.037 0.015 0.000 0.635 57 A CB -0.780 18.249 19.000 0.049 0.000 0.810 57 A HN 0.520 nan 8.150 nan 0.000 0.445 58 L N -1.607 119.562 121.223 -0.091 0.000 1.989 58 L HA -0.035 4.314 4.340 0.014 0.000 0.211 58 L C 0.903 177.759 176.870 -0.024 0.000 1.071 58 L CA 1.703 56.453 54.840 -0.151 0.000 0.749 58 L CB -0.679 41.182 42.059 -0.330 0.000 0.890 58 L HN 0.376 nan 8.230 nan 0.000 0.431 59 F N -0.991 118.835 119.950 -0.206 0.000 2.974 59 F HA 0.166 4.698 4.527 0.009 0.000 0.292 59 F C 1.757 177.546 175.800 -0.019 0.000 1.209 59 F CA 0.160 58.104 58.000 -0.093 0.000 1.366 59 F CB -0.819 38.090 39.000 -0.152 0.000 1.033 59 F HN 0.136 nan 8.300 nan 0.000 0.516 60 S N -1.350 114.368 115.700 0.030 0.000 2.511 60 S HA -0.026 4.452 4.470 0.014 0.000 0.214 60 S C 1.951 176.509 174.600 -0.070 0.000 0.997 60 S CA -0.141 58.065 58.200 0.010 0.000 0.908 60 S CB -0.242 62.958 63.200 -0.001 0.000 0.803 60 S HN 0.537 nan 8.310 nan 0.000 0.504 61 K N 0.886 121.146 120.400 -0.232 0.000 2.209 61 K HA -0.119 4.209 4.320 0.014 0.000 0.204 61 K C -0.284 176.086 176.600 -0.385 0.000 1.048 61 K CA 0.763 56.827 56.287 -0.373 0.000 0.940 61 K CB -0.626 31.507 32.500 -0.611 0.000 0.729 61 K HN 0.499 nan 8.250 nan 0.000 0.451 62 Y N 2.563 122.797 120.300 -0.110 0.000 2.632 62 Y HA 0.114 4.669 4.550 0.008 0.000 0.336 62 Y C 1.198 177.073 175.900 -0.042 0.000 1.237 62 Y CA -0.725 57.325 58.100 -0.084 0.000 1.595 62 Y CB 0.843 39.237 38.460 -0.109 0.000 1.508 62 Y HN 0.136 nan 8.280 nan 0.000 0.480 63 K N 1.248 121.690 120.400 0.069 0.000 2.296 63 K HA 0.303 4.631 4.320 0.014 0.000 0.200 63 K C 0.834 177.474 176.600 0.066 0.000 1.048 63 K CA 1.092 57.414 56.287 0.057 0.000 0.966 63 K CB 0.243 32.767 32.500 0.040 0.000 0.754 63 K HN 0.653 nan 8.250 nan 0.000 0.466 64 G N -0.358 108.489 108.800 0.079 0.000 2.434 64 G HA2 -0.109 3.859 3.960 0.014 0.000 0.671 64 G HA3 -0.109 3.859 3.960 0.014 0.000 0.671 64 G C -1.629 173.306 174.900 0.058 0.000 1.280 64 G CA -0.526 44.611 45.100 0.060 0.000 0.975 64 G HN 0.254 nan 8.290 nan 0.000 0.510 65 N N -0.105 118.620 118.700 0.042 0.000 2.417 65 N HA 0.641 5.389 4.740 0.014 0.000 0.300 65 N C -0.255 175.337 175.510 0.138 0.000 1.102 65 N CA -0.236 52.852 53.050 0.065 0.000 0.886 65 N CB 1.709 40.137 38.487 -0.098 0.000 1.203 65 N HN 0.621 nan 8.380 nan 0.000 0.496 66 T N 1.170 115.868 114.554 0.240 0.000 2.889 66 T HA 0.122 4.481 4.350 0.014 0.000 0.291 66 T C 0.237 175.045 174.700 0.179 0.000 0.995 66 T CA -0.441 61.762 62.100 0.171 0.000 1.092 66 T CB 0.864 69.812 68.868 0.135 0.000 0.954 66 T HN 0.169 nan 8.240 nan 0.000 0.506 67 E N 2.167 122.418 120.200 0.085 0.000 2.406 67 E HA 0.273 4.631 4.350 0.014 0.000 0.258 67 E C -0.008 176.563 176.600 -0.047 0.000 1.043 67 E CA 0.044 56.474 56.400 0.051 0.000 0.929 67 E CB -0.040 29.672 29.700 0.019 0.000 0.969 67 E HN 0.820 nan 8.360 nan 0.000 0.462 68 C N 0.977 120.208 119.300 -0.115 0.000 3.292 68 C HA 0.662 5.130 4.460 0.014 0.000 0.368 68 C C -0.124 174.718 174.990 -0.247 0.000 1.141 68 C CA -0.906 57.982 59.018 -0.217 0.000 1.194 68 C CB 1.260 28.833 27.740 -0.277 0.000 1.533 68 C HN 0.550 nan 8.230 nan 0.000 0.532 69 S N 0.633 116.234 115.700 -0.165 0.000 2.823 69 S HA 0.774 5.252 4.470 0.014 0.000 0.316 69 S C -0.668 173.850 174.600 -0.136 0.000 1.116 69 S CA -0.814 57.309 58.200 -0.129 0.000 0.911 69 S CB 0.827 63.985 63.200 -0.069 0.000 1.276 69 S HN 0.863 nan 8.310 nan 0.000 0.565 70 L N 2.443 123.602 121.223 -0.106 0.000 2.367 70 L HA 0.346 4.694 4.340 0.014 0.000 0.275 70 L C -0.012 176.826 176.870 -0.054 0.000 1.129 70 L CA -0.385 54.398 54.840 -0.095 0.000 0.839 70 L CB -0.003 42.018 42.059 -0.063 0.000 1.133 70 L HN 0.748 nan 8.230 nan 0.000 0.453 71 N N 0.138 118.818 118.700 -0.032 0.000 2.531 71 N HA 0.161 4.909 4.740 0.014 0.000 0.290 71 N C 0.342 175.851 175.510 -0.002 0.000 1.257 71 N CA -0.949 52.082 53.050 -0.031 0.000 0.863 71 N CB 0.807 39.267 38.487 -0.045 0.000 1.320 71 N HN 0.504 nan 8.380 nan 0.000 0.538 72 E N -0.765 119.420 120.200 -0.025 0.000 2.118 72 E HA -0.271 4.087 4.350 0.014 0.000 0.195 72 E C 0.862 177.550 176.600 0.146 0.000 0.992 72 E CA 1.300 57.721 56.400 0.036 0.000 0.804 72 E CB -0.187 29.522 29.700 0.015 0.000 0.741 72 E HN 0.635 nan 8.360 nan 0.000 0.458 73 H N -0.114 118.982 119.070 0.044 0.000 2.319 73 H HA -0.119 4.445 4.556 0.013 0.000 0.299 73 H C 2.336 177.707 175.328 0.072 0.000 1.092 73 H CA 1.231 57.313 56.048 0.056 0.000 1.302 73 H CB 0.039 29.845 29.762 0.073 0.000 1.373 73 H HN 0.214 nan 8.280 nan 0.000 0.497 74 I N 0.971 121.663 120.570 0.203 0.000 2.226 74 I HA -0.293 3.886 4.170 0.014 0.000 0.245 74 I C 2.336 178.532 176.117 0.131 0.000 1.100 74 I CA 1.289 62.679 61.300 0.151 0.000 1.374 74 I CB -0.286 37.741 38.000 0.044 0.000 1.057 74 I HN 0.359 nan 8.210 nan 0.000 0.413 75 Q N 0.006 119.870 119.800 0.107 0.000 2.124 75 Q HA -0.171 4.178 4.340 0.014 0.000 0.202 75 Q C 2.408 178.478 176.000 0.116 0.000 0.977 75 Q CA 1.461 57.322 55.803 0.097 0.000 0.850 75 Q CB -0.144 28.638 28.738 0.073 0.000 0.901 75 Q HN 0.391 nan 8.270 nan 0.000 0.429 76 V N 0.813 120.802 119.914 0.126 0.000 2.358 76 V HA -0.254 3.874 4.120 0.014 0.000 0.246 76 V C 2.264 178.444 176.094 0.144 0.000 1.047 76 V CA 1.695 64.067 62.300 0.121 0.000 1.035 76 V CB -0.948 30.934 31.823 0.100 0.000 0.658 76 V HN 0.394 nan 8.190 nan 0.000 0.452 77 A N -0.122 122.782 122.820 0.140 0.000 1.883 77 A HA -0.192 4.136 4.320 0.014 0.000 0.217 77 A C 2.407 180.113 177.584 0.204 0.000 1.186 77 A CA 2.263 54.392 52.037 0.154 0.000 0.624 77 A CB -0.797 18.277 19.000 0.123 0.000 0.822 77 A HN 0.325 nan 8.150 nan 0.000 0.444 78 V N -0.255 119.771 119.914 0.187 0.000 2.343 78 V HA -0.247 3.881 4.120 0.014 0.000 0.247 78 V C 3.037 179.248 176.094 0.196 0.000 1.051 78 V CA 1.941 64.363 62.300 0.203 0.000 1.036 78 V CB -1.186 30.734 31.823 0.162 0.000 0.654 78 V HN 0.648 nan 8.190 nan 0.000 0.451 79 A N -0.762 122.159 122.820 0.169 0.000 1.858 79 A HA -0.290 4.038 4.320 0.014 0.000 0.216 79 A C 2.274 179.958 177.584 0.166 0.000 1.190 79 A CA 2.045 54.170 52.037 0.146 0.000 0.617 79 A CB -0.974 18.104 19.000 0.131 0.000 0.827 79 A HN 0.705 nan 8.150 nan 0.000 0.443 80 H N -2.484 116.657 119.070 0.119 0.000 2.293 80 H HA -0.215 4.349 4.556 0.014 0.000 0.300 80 H C 2.069 177.500 175.328 0.172 0.000 1.082 80 H CA 2.333 58.453 56.048 0.122 0.000 1.308 80 H CB -0.361 29.466 29.762 0.108 0.000 1.375 80 H HN 0.523 nan 8.280 nan 0.000 0.495 81 Y N 1.722 121.981 120.300 -0.068 0.000 2.224 81 Y HA -0.199 4.360 4.550 0.015 0.000 0.289 81 Y C 2.839 178.706 175.900 -0.055 0.000 1.146 81 Y CA 1.614 59.653 58.100 -0.103 0.000 1.182 81 Y CB -0.539 37.941 38.460 0.034 0.000 0.983 81 Y HN 0.146 nan 8.280 nan 0.000 0.524 82 S N 0.224 115.925 115.700 0.002 0.000 2.359 82 S HA -0.243 4.235 4.470 0.014 0.000 0.224 82 S C 2.316 176.858 174.600 -0.096 0.000 1.035 82 S CA 1.294 59.457 58.200 -0.061 0.000 1.018 82 S CB -0.926 62.299 63.200 0.041 0.000 0.876 82 S HN 0.633 nan 8.310 nan 0.000 0.448 83 A N 0.895 123.675 122.820 -0.066 0.000 1.978 83 A HA -0.212 4.116 4.320 0.014 0.000 0.220 83 A C 2.086 179.603 177.584 -0.112 0.000 1.170 83 A CA 1.736 53.737 52.037 -0.060 0.000 0.636 83 A CB -0.639 18.351 19.000 -0.017 0.000 0.810 83 A HN 0.555 nan 8.150 nan 0.000 0.448 84 Q N -0.545 119.130 119.800 -0.208 0.000 2.016 84 Q HA -0.090 4.259 4.340 0.014 0.000 0.200 84 Q C 2.008 177.898 176.000 -0.183 0.000 0.978 84 Q CA 1.506 57.186 55.803 -0.205 0.000 0.833 84 Q CB -0.216 28.372 28.738 -0.250 0.000 0.895 84 Q HN 0.710 nan 8.270 nan 0.000 0.427 85 L N -0.071 120.995 121.223 -0.263 0.000 2.141 85 L HA -0.119 4.229 4.340 0.014 0.000 0.209 85 L C 2.430 179.261 176.870 -0.065 0.000 1.094 85 L CA 0.704 55.431 54.840 -0.188 0.000 0.763 85 L CB -0.571 41.352 42.059 -0.226 0.000 0.908 85 L HN 0.245 nan 8.230 nan 0.000 0.437 86 A N 0.350 123.136 122.820 -0.055 0.000 2.076 86 A HA -0.211 4.117 4.320 0.014 0.000 0.220 86 A C 2.379 179.957 177.584 -0.010 0.000 1.160 86 A CA 2.071 54.101 52.037 -0.012 0.000 0.653 86 A CB -0.876 18.118 19.000 -0.010 0.000 0.801 86 A HN 0.542 nan 8.150 nan 0.000 0.455 87 T N -2.352 112.186 114.554 -0.027 0.000 3.072 87 T HA 0.115 4.473 4.350 0.014 0.000 0.266 87 T C 1.411 176.106 174.700 -0.008 0.000 1.127 87 T CA 1.028 63.118 62.100 -0.016 0.000 1.107 87 T CB -0.393 68.462 68.868 -0.022 0.000 0.910 87 T HN 0.339 nan 8.240 nan 0.000 0.513 88 L N 0.624 121.844 121.223 -0.006 0.000 2.558 88 L HA 0.232 4.580 4.340 0.014 0.000 0.225 88 L C 0.666 177.557 176.870 0.035 0.000 1.128 88 L CA 0.136 54.982 54.840 0.010 0.000 0.868 88 L CB -0.672 41.391 42.059 0.007 0.000 1.006 88 L HN 0.248 nan 8.230 nan 0.000 0.454 89 D N 1.515 121.935 120.400 0.034 0.000 2.904 89 D HA -0.220 4.428 4.640 0.014 0.000 0.231 89 D C -0.235 176.101 176.300 0.060 0.000 1.185 89 D CA 0.447 54.469 54.000 0.037 0.000 0.783 89 D CB -0.693 40.121 40.800 0.023 0.000 0.961 89 D HN 0.200 nan 8.370 nan 0.000 0.409 90 I N 1.297 121.925 120.570 0.097 0.000 2.371 90 I HA 0.114 4.292 4.170 0.014 0.000 0.290 90 I C 0.899 177.076 176.117 0.100 0.000 1.028 90 I CA -0.677 60.714 61.300 0.151 0.000 1.345 90 I CB 0.924 39.093 38.000 0.281 0.000 1.407 90 I HN 0.158 nan 8.210 nan 0.000 0.501 91 D N 9.223 129.669 120.400 0.075 0.000 2.382 91 D HA 0.084 4.732 4.640 0.014 0.000 0.259 91 D C -1.685 174.548 176.300 -0.112 0.000 1.224 91 D CA -1.829 52.164 54.000 -0.012 0.000 0.894 91 D CB 1.489 42.294 40.800 0.009 0.000 1.127 91 D HN 0.227 nan 8.370 nan 0.000 0.487 92 P HA -0.056 nan 4.420 nan 0.000 0.223 92 P C 0.035 177.045 177.300 -0.484 0.000 1.151 92 P CA 0.638 63.232 63.100 -0.842 0.000 0.787 92 P CB 0.255 31.567 31.700 -0.648 0.000 0.788 93 Q N 0.367 120.030 119.800 -0.227 0.000 2.392 93 Q HA 0.138 4.486 4.340 0.014 0.000 0.262 93 Q C -2.093 173.868 176.000 -0.066 0.000 1.003 93 Q CA -1.683 54.042 55.803 -0.129 0.000 0.888 93 Q CB -0.543 28.145 28.738 -0.083 0.000 1.260 93 Q HN 0.127 nan 8.270 nan 0.000 0.435 94 P HA 0.024 nan 4.420 nan 0.000 0.273 94 P C -0.772 176.522 177.300 -0.009 0.000 1.250 94 P CA -0.009 63.070 63.100 -0.034 0.000 0.793 94 P CB 0.404 32.073 31.700 -0.051 0.000 1.011 95 I N -2.560 118.013 120.570 0.004 0.000 2.648 95 I HA 0.774 4.952 4.170 0.014 0.000 0.304 95 I C 0.147 176.280 176.117 0.027 0.000 1.009 95 I CA -1.471 59.843 61.300 0.023 0.000 1.114 95 I CB 1.839 39.862 38.000 0.040 0.000 1.293 95 I HN 0.246 nan 8.210 nan 0.000 0.449 99 D N 0.474 120.964 120.400 0.150 0.000 2.194 99 D HA 0.048 4.696 4.640 0.014 0.000 0.204 99 D C 1.416 177.781 176.300 0.109 0.000 0.964 99 D CA 1.158 55.239 54.000 0.135 0.000 0.846 99 D CB 0.097 40.956 40.800 0.098 0.000 0.962 99 D HN 0.035 nan 8.370 nan 0.000 0.490 100 S N 0.144 115.893 115.700 0.082 0.000 2.399 100 S HA -0.076 4.402 4.470 0.014 0.000 0.231 100 S C 2.245 176.848 174.600 0.005 0.000 1.022 100 S CA 0.531 58.769 58.200 0.063 0.000 0.983 100 S CB 0.073 63.310 63.200 0.061 0.000 0.803 100 S HN 0.094 nan 8.310 nan 0.000 0.480 101 V N -0.067 119.805 119.914 -0.069 0.000 2.492 101 V HA 0.116 4.244 4.120 0.014 0.000 0.241 101 V C 1.324 177.166 176.094 -0.420 0.000 1.041 101 V CA 1.230 63.342 62.300 -0.314 0.000 1.057 101 V CB -0.527 30.963 31.823 -0.555 0.000 0.711 101 V HN 0.457 nan 8.190 nan 0.000 0.468 102 F N 0.479 120.449 119.950 0.034 0.000 2.695 102 F HA 0.585 5.120 4.527 0.014 0.000 0.303 102 F C 1.405 177.226 175.800 0.034 0.000 1.091 102 F CA 0.527 58.544 58.000 0.028 0.000 1.300 102 F CB -0.120 38.894 39.000 0.022 0.000 1.071 102 F HN 0.279 nan 8.300 nan 0.000 0.578 106 G N 2.229 111.094 108.800 0.109 0.000 2.199 106 G HA2 -0.200 3.768 3.960 0.014 0.000 0.254 106 G HA3 -0.200 3.768 3.960 0.014 0.000 0.254 106 G C -0.209 174.835 174.900 0.240 0.000 0.982 106 G CA 0.325 45.521 45.100 0.159 0.000 0.632 106 G HN 0.750 nan 8.290 nan 0.000 0.529 107 L N 1.773 123.106 121.223 0.182 0.000 2.372 107 L HA 0.641 4.990 4.340 0.014 0.000 0.273 107 L C 0.185 177.137 176.870 0.136 0.000 0.989 107 L CA -0.975 53.987 54.840 0.204 0.000 0.841 107 L CB 1.166 43.328 42.059 0.172 0.000 1.225 107 L HN 0.256 nan 8.230 nan 0.000 0.414 108 E N 2.569 122.833 120.200 0.108 0.000 2.418 108 E HA 0.408 4.766 4.350 0.014 0.000 0.261 108 E C -0.013 176.621 176.600 0.057 0.000 1.070 108 E CA 0.001 56.433 56.400 0.054 0.000 0.931 108 E CB 0.779 30.482 29.700 0.004 0.000 0.954 108 E HN 0.782 nan 8.360 nan 0.000 0.439 109 A N 2.982 125.832 122.820 0.050 0.000 2.406 109 A HA 0.103 4.431 4.320 0.014 0.000 0.243 109 A C 0.120 177.702 177.584 -0.002 0.000 1.082 109 A CA -0.290 51.770 52.037 0.039 0.000 0.786 109 A CB 0.202 19.242 19.000 0.067 0.000 1.029 109 A HN 0.598 nan 8.150 nan 0.000 0.495 110 L N 1.286 122.483 121.223 -0.045 0.000 2.485 110 L HA 0.013 4.361 4.340 0.014 0.000 0.275 110 L C 0.457 177.296 176.870 -0.051 0.000 1.207 110 L CA -0.121 54.686 54.840 -0.054 0.000 0.855 110 L CB 0.335 42.336 42.059 -0.096 0.000 1.114 110 L HN 0.718 nan 8.230 nan 0.000 0.485 111 D N 3.623 123.999 120.400 -0.041 0.000 2.371 111 D HA 0.093 4.741 4.640 0.014 0.000 0.256 111 D C 0.459 176.732 176.300 -0.045 0.000 1.193 111 D CA 0.127 54.105 54.000 -0.038 0.000 0.881 111 D CB 1.052 41.830 40.800 -0.038 0.000 1.143 111 D HN 0.338 nan 8.370 nan 0.000 0.473 112 L N 3.739 124.938 121.223 -0.039 0.000 2.685 112 L HA 0.161 4.509 4.340 0.014 0.000 0.233 112 L C 1.309 178.159 176.870 -0.032 0.000 1.173 112 L CA -0.197 54.618 54.840 -0.041 0.000 0.961 112 L CB -0.098 41.942 42.059 -0.032 0.000 1.217 112 L HN 0.246 nan 8.230 nan 0.000 0.478 113 N N -0.817 117.864 118.700 -0.033 0.000 2.510 113 N HA 0.018 4.767 4.740 0.014 0.000 0.186 113 N C 1.003 176.488 175.510 -0.041 0.000 1.051 113 N CA 0.548 53.579 53.050 -0.032 0.000 0.877 113 N CB 0.142 38.610 38.487 -0.031 0.000 1.183 113 N HN 0.239 nan 8.380 nan 0.000 0.443 114 T N 0.485 115.010 114.554 -0.049 0.000 2.802 114 T HA 0.212 4.570 4.350 0.014 0.000 0.305 114 T C 0.839 175.512 174.700 -0.045 0.000 1.053 114 T CA -0.656 61.406 62.100 -0.064 0.000 1.058 114 T CB 0.668 69.499 68.868 -0.062 0.000 0.988 114 T HN 0.197 nan 8.240 nan 0.000 0.539 115 S N 0.535 116.206 115.700 -0.049 0.000 2.579 115 S HA 0.391 4.870 4.470 0.014 0.000 0.275 115 S C 1.423 176.052 174.600 0.048 0.000 1.345 115 S CA -0.563 57.649 58.200 0.019 0.000 1.031 115 S CB 0.431 63.675 63.200 0.074 0.000 0.892 115 S HN 1.141 nan 8.310 nan 0.000 0.529 116 A N 2.199 125.058 122.820 0.065 0.000 2.206 116 A HA 0.527 4.856 4.320 0.014 0.000 0.211 116 A C 1.516 179.225 177.584 0.208 0.000 1.158 116 A CA 0.559 52.620 52.037 0.040 0.000 0.761 116 A CB -1.627 17.295 19.000 -0.130 0.000 0.801 116 A HN 2.299 nan 8.150 nan 0.000 0.473 117 G N -1.475 107.475 108.800 0.251 0.000 2.642 117 G HA2 -0.236 3.732 3.960 0.014 0.000 0.231 117 G HA3 -0.236 3.732 3.960 0.014 0.000 0.231 117 G C -0.163 174.913 174.900 0.293 0.000 1.338 117 G CA -0.068 45.212 45.100 0.299 0.000 0.883 117 G HN 1.031 nan 8.290 nan 0.000 0.570 118 Y N 3.303 123.668 120.300 0.109 0.000 2.359 118 Y HA 0.489 5.048 4.550 0.015 0.000 0.330 118 Y C -0.767 174.992 175.900 -0.234 0.000 1.143 118 Y CA -0.709 57.361 58.100 -0.050 0.000 1.318 118 Y CB 1.631 40.060 38.460 -0.052 0.000 1.234 118 Y HN 0.334 nan 8.280 nan 0.000 0.522 119 P HA 0.029 nan 4.420 nan 0.000 0.274 119 P C 0.248 177.069 177.300 -0.799 0.000 1.352 119 P CA 0.427 62.607 63.100 -1.533 0.000 0.947 119 P CB 0.044 30.560 31.700 -1.973 0.000 1.437 120 Y N -0.265 119.827 120.300 -0.347 0.000 2.193 120 Y HA -0.165 4.393 4.550 0.014 0.000 0.285 120 Y C 2.596 178.459 175.900 -0.062 0.000 1.166 120 Y CA 0.791 58.795 58.100 -0.159 0.000 1.181 120 Y CB -1.553 36.867 38.460 -0.065 0.000 0.976 120 Y HN -0.159 nan 8.280 nan 0.000 0.520 121 V N 0.307 120.298 119.914 0.128 0.000 2.720 121 V HA -0.214 3.914 4.120 0.014 0.000 0.256 121 V C 2.102 178.278 176.094 0.135 0.000 1.082 121 V CA 2.395 64.800 62.300 0.175 0.000 1.101 121 V CB -0.673 31.300 31.823 0.251 0.000 0.693 121 V HN 0.728 nan 8.190 nan 0.000 0.479 122 T N -3.496 111.054 114.554 -0.007 0.000 3.086 122 T HA 0.198 4.557 4.350 0.014 0.000 0.250 122 T C 1.095 175.774 174.700 -0.035 0.000 1.074 122 T CA 0.250 62.321 62.100 -0.048 0.000 0.988 122 T CB 0.047 68.836 68.868 -0.132 0.000 0.988 122 T HN 0.422 nan 8.240 nan 0.000 0.530 123 L N 0.274 121.481 121.223 -0.026 0.000 2.906 123 L HA 0.501 4.850 4.340 0.014 0.000 0.255 123 L C 1.815 178.718 176.870 0.056 0.000 1.166 123 L CA -0.003 54.836 54.840 -0.002 0.000 0.977 123 L CB -0.025 42.013 42.059 -0.036 0.000 1.313 123 L HN 0.453 nan 8.230 nan 0.000 0.549 124 G N 1.459 110.308 108.800 0.082 0.000 2.155 124 G HA2 -0.299 3.670 3.960 0.014 0.000 0.257 124 G HA3 -0.299 3.670 3.960 0.014 0.000 0.257 124 G C 0.228 175.180 174.900 0.088 0.000 0.983 124 G CA 0.116 45.268 45.100 0.087 0.000 0.676 124 G HN 0.342 nan 8.290 nan 0.000 0.528 125 I N 0.725 121.364 120.570 0.115 0.000 2.325 125 I HA 0.362 4.540 4.170 0.014 0.000 0.291 125 I C 0.688 176.864 176.117 0.098 0.000 1.019 125 I CA -0.341 61.033 61.300 0.125 0.000 1.302 125 I CB 1.127 39.258 38.000 0.217 0.000 1.401 125 I HN -0.017 nan 8.210 nan 0.000 0.485 126 K N 4.898 125.323 120.400 0.041 0.000 2.211 126 K HA 0.409 4.737 4.320 0.014 0.000 0.237 126 K C 0.655 177.221 176.600 -0.056 0.000 1.002 126 K CA -0.904 55.386 56.287 0.006 0.000 0.885 126 K CB 1.598 34.105 32.500 0.012 0.000 1.136 126 K HN 0.350 nan 8.250 nan 0.000 0.448 127 K N 1.106 121.461 120.400 -0.074 0.000 2.063 127 K HA -0.162 4.166 4.320 0.014 0.000 0.208 127 K C 1.196 177.751 176.600 -0.074 0.000 1.048 127 K CA 1.566 57.789 56.287 -0.107 0.000 0.928 127 K CB 0.035 32.481 32.500 -0.090 0.000 0.713 127 K HN 0.320 nan 8.250 nan 0.000 0.442 128 K N 0.687 121.064 120.400 -0.039 0.000 2.574 128 K HA -0.091 4.237 4.320 0.014 0.000 0.193 128 K C 0.608 177.204 176.600 -0.007 0.000 1.035 128 K CA 0.659 56.936 56.287 -0.016 0.000 0.982 128 K CB 0.150 32.649 32.500 -0.002 0.000 0.795 128 K HN 0.195 nan 8.250 nan 0.000 0.491 129 D N 0.182 120.572 120.400 -0.017 0.000 2.367 129 D HA 0.052 4.701 4.640 0.014 0.000 0.207 129 D C 1.531 177.827 176.300 -0.005 0.000 1.034 129 D CA 0.534 54.535 54.000 0.001 0.000 0.861 129 D CB 0.512 41.321 40.800 0.015 0.000 0.943 129 D HN 0.175 nan 8.370 nan 0.000 0.515 130 L N -0.445 120.754 121.223 -0.039 0.000 2.577 130 L HA 0.246 4.594 4.340 0.014 0.000 0.225 130 L C 0.159 177.015 176.870 -0.023 0.000 1.053 130 L CA 0.225 55.039 54.840 -0.042 0.000 0.866 130 L CB 0.797 42.785 42.059 -0.117 0.000 1.132 130 L HN -0.184 nan 8.230 nan 0.000 0.486 131 I N 0.490 121.041 120.570 -0.032 0.000 2.406 131 I HA 0.211 4.389 4.170 0.014 0.000 0.290 131 I C -0.059 176.086 176.117 0.047 0.000 0.999 131 I CA -0.054 61.241 61.300 -0.008 0.000 1.124 131 I CB 1.547 39.486 38.000 -0.103 0.000 1.289 131 I HN -0.043 nan 8.210 nan 0.000 0.441 132 N N 4.845 123.615 118.700 0.115 0.000 3.044 132 N HA 0.067 4.815 4.740 0.014 0.000 0.254 132 N C 0.705 176.326 175.510 0.185 0.000 1.253 132 N CA -0.144 52.974 53.050 0.114 0.000 0.944 132 N CB 0.341 38.878 38.487 0.084 0.000 1.217 132 N HN 0.724 nan 8.380 nan 0.000 0.498 133 N N 1.711 120.540 118.700 0.216 0.000 2.430 133 N HA -0.247 4.501 4.740 0.014 0.000 0.186 133 N C 1.477 177.067 175.510 0.132 0.000 1.032 133 N CA 1.161 54.394 53.050 0.304 0.000 0.893 133 N CB 0.150 38.777 38.487 0.235 0.000 0.957 133 N HN 0.221 nan 8.380 nan 0.000 0.442 134 K N 0.760 121.210 120.400 0.082 0.000 2.001 134 K HA -0.059 4.270 4.320 0.014 0.000 0.208 134 K C 1.455 178.060 176.600 0.008 0.000 1.048 134 K CA 2.031 58.340 56.287 0.036 0.000 0.932 134 K CB -0.834 31.685 32.500 0.032 0.000 0.715 134 K HN 0.457 nan 8.250 nan 0.000 0.437 135 T N -1.948 112.615 114.554 0.014 0.000 3.174 135 T HA 0.280 4.639 4.350 0.014 0.000 0.269 135 T C -0.309 174.365 174.700 -0.044 0.000 1.017 135 T CA -0.567 61.524 62.100 -0.014 0.000 0.899 135 T CB 0.039 68.909 68.868 0.003 0.000 1.077 135 T HN 0.118 nan 8.240 nan 0.000 0.552 136 K N 1.188 121.550 120.400 -0.063 0.000 2.975 136 K HA -0.174 4.154 4.320 0.014 0.000 0.257 136 K C -0.356 176.280 176.600 0.060 0.000 1.005 136 K CA 0.903 57.057 56.287 -0.222 0.000 0.738 136 K CB -2.024 30.096 32.500 -0.632 0.000 1.236 136 K HN 0.690 nan 8.250 nan 0.000 0.483 137 D N 1.006 121.491 120.400 0.143 0.000 2.264 137 D HA 0.317 4.966 4.640 0.014 0.000 0.250 137 D C 1.166 177.575 176.300 0.181 0.000 1.113 137 D CA -0.518 53.559 54.000 0.129 0.000 0.871 137 D CB 0.571 41.416 40.800 0.075 0.000 1.167 137 D HN 0.351 nan 8.370 nan 0.000 0.447 138 I N 0.592 121.252 120.570 0.150 0.000 3.817 138 I HA 0.152 4.330 4.170 0.014 0.000 0.322 138 I C 1.136 177.294 176.117 0.069 0.000 1.512 138 I CA -0.427 60.940 61.300 0.112 0.000 1.066 138 I CB 0.172 38.252 38.000 0.134 0.000 1.336 138 I HN 0.207 nan 8.210 nan 0.000 0.539 139 S N 1.936 117.673 115.700 0.061 0.000 2.359 139 S HA -0.162 4.316 4.470 0.014 0.000 0.224 139 S C 1.795 176.417 174.600 0.037 0.000 1.035 139 S CA 1.251 59.477 58.200 0.044 0.000 1.018 139 S CB -0.484 62.738 63.200 0.037 0.000 0.876 139 S HN 0.580 nan 8.310 nan 0.000 0.448 140 K N 0.608 121.030 120.400 0.037 0.000 2.209 140 K HA 0.034 4.363 4.320 0.014 0.000 0.204 140 K C 2.101 178.724 176.600 0.038 0.000 1.048 140 K CA 1.112 57.421 56.287 0.037 0.000 0.940 140 K CB -0.438 32.083 32.500 0.036 0.000 0.729 140 K HN 0.337 nan 8.250 nan 0.000 0.451 141 L N 1.934 123.173 121.223 0.026 0.000 2.027 141 L HA -0.156 4.192 4.340 0.014 0.000 0.206 141 L C 1.752 178.646 176.870 0.041 0.000 1.074 141 L CA 1.813 56.662 54.840 0.015 0.000 0.745 141 L CB -0.247 41.805 42.059 -0.011 0.000 0.898 141 L HN -0.037 nan 8.230 nan 0.000 0.433 142 K N -0.550 119.873 120.400 0.039 0.000 2.063 142 K HA -0.173 4.155 4.320 0.014 0.000 0.208 142 K C 2.110 178.731 176.600 0.034 0.000 1.048 142 K CA 1.799 58.109 56.287 0.038 0.000 0.928 142 K CB -0.416 32.104 32.500 0.033 0.000 0.713 142 K HN 0.354 nan 8.250 nan 0.000 0.442 143 L N 0.560 121.799 121.223 0.028 0.000 2.012 143 L HA -0.224 4.124 4.340 0.014 0.000 0.210 143 L C 2.660 179.529 176.870 -0.002 0.000 1.073 143 L CA 1.288 56.132 54.840 0.006 0.000 0.748 143 L CB -0.678 41.385 42.059 0.007 0.000 0.891 143 L HN 0.236 nan 8.230 nan 0.000 0.431 144 A N 0.133 122.993 122.820 0.067 0.000 1.908 144 A HA -0.199 4.129 4.320 0.014 0.000 0.218 144 A C 2.256 179.942 177.584 0.169 0.000 1.181 144 A CA 1.558 53.698 52.037 0.172 0.000 0.627 144 A CB -0.771 18.449 19.000 0.367 0.000 0.818 144 A HN 0.361 nan 8.150 nan 0.000 0.445 145 L N -0.463 120.845 121.223 0.141 0.000 1.989 145 L HA -0.228 4.120 4.340 0.014 0.000 0.211 145 L C 2.108 179.020 176.870 0.071 0.000 1.071 145 L CA 1.800 56.718 54.840 0.130 0.000 0.749 145 L CB -0.742 41.372 42.059 0.091 0.000 0.890 145 L HN 0.380 nan 8.230 nan 0.000 0.431 146 D N -0.412 119.999 120.400 0.018 0.000 2.224 146 D HA -0.155 4.493 4.640 0.014 0.000 0.205 146 D C 2.077 178.334 176.300 -0.072 0.000 0.965 146 D CA 0.895 54.887 54.000 -0.013 0.000 0.852 146 D CB 0.089 40.878 40.800 -0.018 0.000 0.947 146 D HN 0.290 nan 8.370 nan 0.000 0.494 147 K N 0.001 120.300 120.400 -0.169 0.000 2.001 147 K HA -0.122 4.207 4.320 0.014 0.000 0.208 147 K C 1.466 177.823 176.600 -0.404 0.000 1.048 147 K CA 1.076 57.133 56.287 -0.384 0.000 0.932 147 K CB 0.034 32.122 32.500 -0.687 0.000 0.715 147 K HN 0.188 nan 8.250 nan 0.000 0.437 148 Y N 0.276 120.585 120.300 0.015 0.000 2.458 148 Y HA 0.103 4.662 4.550 0.014 0.000 0.256 148 Y C 0.550 176.473 175.900 0.038 0.000 1.159 148 Y CA -0.308 57.791 58.100 -0.002 0.000 1.261 148 Y CB 0.299 38.714 38.460 -0.075 0.000 1.119 148 Y HN 0.250 nan 8.280 nan 0.000 0.524 149 D N 0.055 120.543 120.400 0.146 0.000 3.301 149 D HA -0.248 4.400 4.640 0.014 0.000 0.217 149 D C -0.368 176.022 176.300 0.150 0.000 1.548 149 D CA 1.905 55.975 54.000 0.118 0.000 1.118 149 D CB -0.510 40.340 40.800 0.084 0.000 0.684 149 D HN 0.078 nan 8.370 nan 0.000 0.821 150 V N -3.482 116.505 119.914 0.122 0.000 3.139 150 V HA 0.715 4.844 4.120 0.014 0.000 0.310 150 V C 0.406 176.571 176.094 0.119 0.000 1.260 150 V CA 0.236 62.616 62.300 0.134 0.000 1.064 150 V CB 1.363 33.257 31.823 0.118 0.000 1.160 150 V HN 0.885 nan 8.190 nan 0.000 0.470 151 D N -0.545 119.931 120.400 0.127 0.000 2.723 151 D HA -0.164 4.484 4.640 0.014 0.000 0.236 151 D C -0.353 175.995 176.300 0.080 0.000 1.138 151 D CA 0.985 55.047 54.000 0.102 0.000 0.676 151 D CB -1.223 39.620 40.800 0.071 0.000 1.069 151 D HN 0.676 nan 8.370 nan 0.000 0.430 152 L N -0.439 120.848 121.223 0.107 0.000 2.439 152 L HA 0.518 4.867 4.340 0.014 0.000 0.261 152 L C -1.126 175.756 176.870 0.020 0.000 1.153 152 L CA -1.780 53.120 54.840 0.100 0.000 0.808 152 L CB 0.135 42.317 42.059 0.205 0.000 1.126 152 L HN -0.021 nan 8.230 nan 0.000 0.460 156 T N 5.750 120.363 114.554 0.098 0.000 2.729 156 T HA 0.533 4.891 4.350 0.014 0.000 0.296 156 T C -0.604 174.168 174.700 0.120 0.000 0.928 156 T CA 0.110 62.320 62.100 0.184 0.000 1.045 156 T CB -0.014 69.022 68.868 0.281 0.000 0.902 156 T HN 0.138 nan 8.240 nan 0.000 0.500 157 F N 2.144 122.219 119.950 0.209 0.000 2.450 157 F HA 0.503 5.038 4.527 0.014 0.000 0.332 157 F C 0.374 176.282 175.800 0.179 0.000 1.093 157 F CA -1.190 56.930 58.000 0.201 0.000 1.003 157 F CB 1.152 40.236 39.000 0.140 0.000 1.151 157 F HN 0.240 nan 8.300 nan 0.000 0.474 158 L N 2.715 124.179 121.223 0.401 0.000 2.371 158 L HA 0.287 4.635 4.340 0.014 0.000 0.272 158 L C 0.088 177.097 176.870 0.231 0.000 1.124 158 L CA -0.587 54.427 54.840 0.291 0.000 0.816 158 L CB 1.119 43.376 42.059 0.330 0.000 1.129 158 L HN 0.530 nan 8.230 nan 0.000 0.448 159 K N 2.410 122.903 120.400 0.154 0.000 2.273 159 K HA 0.059 4.387 4.320 0.014 0.000 0.287 159 K C -0.591 176.054 176.600 0.075 0.000 1.089 159 K CA -0.523 55.822 56.287 0.098 0.000 0.909 159 K CB 0.398 32.934 32.500 0.060 0.000 1.123 159 K HN 0.357 nan 8.250 nan 0.000 0.473 160 D N 5.160 125.597 120.400 0.061 0.000 2.374 160 D HA 0.036 4.684 4.640 0.014 0.000 0.240 160 D C -0.781 175.514 176.300 -0.008 0.000 1.229 160 D CA 0.149 54.167 54.000 0.031 0.000 0.895 160 D CB 0.334 41.156 40.800 0.037 0.000 1.046 160 D HN 0.658 nan 8.370 nan 0.000 0.498 161 E N 1.954 122.135 120.200 -0.033 0.000 2.447 161 E HA 0.341 4.699 4.350 0.014 0.000 0.279 161 E C -0.949 175.583 176.600 -0.114 0.000 1.053 161 E CA -1.010 55.353 56.400 -0.061 0.000 0.840 161 E CB 0.436 30.117 29.700 -0.033 0.000 1.409 161 E HN 0.157 nan 8.360 nan 0.000 0.461 162 L N 1.147 122.289 121.223 -0.135 0.000 2.397 162 L HA 0.487 4.835 4.340 0.014 0.000 0.271 162 L C 0.171 176.984 176.870 -0.096 0.000 1.148 162 L CA -0.527 54.200 54.840 -0.188 0.000 0.825 162 L CB 0.259 42.210 42.059 -0.180 0.000 1.117 162 L HN 0.445 nan 8.230 nan 0.000 0.456 163 R N 1.894 122.339 120.500 -0.092 0.000 2.799 163 R HA 0.455 4.803 4.340 0.014 0.000 0.270 163 R C -1.025 175.265 176.300 -0.018 0.000 1.010 163 R CA -1.263 54.815 56.100 -0.037 0.000 0.916 163 R CB 1.519 31.807 30.300 -0.021 0.000 1.228 163 R HN 0.393 nan 8.270 nan 0.000 0.469 164 K N 1.311 121.713 120.400 0.002 0.000 2.258 164 K HA 0.155 4.483 4.320 0.014 0.000 0.264 164 K C 1.176 177.789 176.600 0.021 0.000 1.007 164 K CA -0.409 55.889 56.287 0.017 0.000 0.941 164 K CB 0.705 33.215 32.500 0.017 0.000 0.966 164 K HN 0.182 nan 8.250 nan 0.000 0.480 165 K N 1.884 122.304 120.400 0.033 0.000 2.173 165 K HA -0.205 4.124 4.320 0.014 0.000 0.207 165 K C 1.046 177.664 176.600 0.031 0.000 1.046 165 K CA 1.860 58.169 56.287 0.037 0.000 0.929 165 K CB -0.193 32.334 32.500 0.046 0.000 0.720 165 K HN 0.771 nan 8.250 nan 0.000 0.453 166 D N -0.041 120.377 120.400 0.028 0.000 2.269 166 D HA -0.134 4.515 4.640 0.014 0.000 0.208 166 D C 1.176 177.494 176.300 0.030 0.000 0.963 166 D CA 0.664 54.681 54.000 0.028 0.000 0.864 166 D CB 0.047 40.861 40.800 0.024 0.000 0.936 166 D HN 0.050 nan 8.370 nan 0.000 0.505 167 K N 0.150 120.567 120.400 0.029 0.000 2.314 167 K HA 0.102 4.430 4.320 0.014 0.000 0.198 167 K C 2.107 178.734 176.600 0.045 0.000 1.045 167 K CA -0.105 56.203 56.287 0.035 0.000 0.988 167 K CB 0.347 32.863 32.500 0.027 0.000 0.783 167 K HN 0.236 nan 8.250 nan 0.000 0.484 168 I N 1.046 121.635 120.570 0.032 0.000 2.193 168 I HA -0.111 4.068 4.170 0.014 0.000 0.240 168 I C 2.269 178.405 176.117 0.031 0.000 1.084 168 I CA 1.097 62.413 61.300 0.025 0.000 1.365 168 I CB -1.394 36.614 38.000 0.014 0.000 1.064 168 I HN -0.046 nan 8.210 nan 0.000 0.410 169 A N 0.560 123.399 122.820 0.033 0.000 2.067 169 A HA 0.085 4.413 4.320 0.014 0.000 0.219 169 A C 2.268 179.881 177.584 0.050 0.000 1.158 169 A CA 1.420 53.478 52.037 0.034 0.000 0.661 169 A CB -0.519 18.500 19.000 0.031 0.000 0.801 169 A HN 0.407 nan 8.150 nan 0.000 0.452 170 A N -1.556 121.298 122.820 0.057 0.000 2.251 170 A HA 0.426 4.754 4.320 0.014 0.000 0.209 170 A C 1.744 179.392 177.584 0.107 0.000 1.187 170 A CA 1.022 53.100 52.037 0.068 0.000 0.823 170 A CB -0.932 18.100 19.000 0.052 0.000 0.846 170 A HN 1.737 nan 8.150 nan 0.000 0.486 171 G N 0.139 109.021 108.800 0.137 0.000 2.233 171 G HA2 -0.313 3.655 3.960 0.014 0.000 0.270 171 G HA3 -0.313 3.655 3.960 0.014 0.000 0.270 171 G C 0.199 175.250 174.900 0.252 0.000 1.011 171 G CA 0.739 46.000 45.100 0.269 0.000 0.762 171 G HN 0.581 nan 8.290 nan 0.000 0.511 172 K N 1.487 121.970 120.400 0.138 0.000 2.111 172 K HA 0.306 4.635 4.320 0.014 0.000 0.249 172 K C 0.198 176.852 176.600 0.090 0.000 1.157 172 K CA 0.072 56.408 56.287 0.082 0.000 1.048 172 K CB 0.293 32.820 32.500 0.045 0.000 1.498 172 K HN 0.200 nan 8.250 nan 0.000 0.344 173 T N 2.086 116.713 114.554 0.122 0.000 2.867 173 T HA 0.271 4.629 4.350 0.014 0.000 0.282 173 T C 0.256 174.980 174.700 0.040 0.000 1.000 173 T CA -0.688 61.485 62.100 0.121 0.000 1.042 173 T CB 1.173 70.198 68.868 0.261 0.000 0.973 173 T HN 0.355 nan 8.240 nan 0.000 0.465 174 R N 1.336 121.856 120.500 0.033 0.000 2.539 174 R HA 0.507 4.856 4.340 0.014 0.000 0.275 174 R C 0.089 176.398 176.300 0.014 0.000 1.077 174 R CA -0.522 55.578 56.100 0.001 0.000 1.097 174 R CB 0.755 31.059 30.300 0.005 0.000 1.018 174 R HN 0.524 nan 8.270 nan 0.000 0.483 175 V N 0.963 120.863 119.914 -0.023 0.000 2.732 175 V HA 0.578 4.706 4.120 0.014 0.000 0.310 175 V C -0.318 175.803 176.094 0.046 0.000 1.053 175 V CA -0.787 61.517 62.300 0.006 0.000 0.957 175 V CB 1.935 33.701 31.823 -0.095 0.000 1.018 175 V HN 0.503 nan 8.190 nan 0.000 0.452 176 I N 2.214 122.859 120.570 0.126 0.000 2.521 176 I HA 0.427 4.606 4.170 0.014 0.000 0.277 176 I C -0.234 176.009 176.117 0.211 0.000 1.054 176 I CA -0.315 61.068 61.300 0.139 0.000 1.117 176 I CB 1.108 39.185 38.000 0.129 0.000 1.217 176 I HN 0.823 nan 8.210 nan 0.000 0.469 177 E N 4.294 124.589 120.200 0.159 0.000 2.220 177 E HA 0.329 4.687 4.350 0.014 0.000 0.272 177 E C 0.311 177.029 176.600 0.196 0.000 1.099 177 E CA 0.043 56.563 56.400 0.200 0.000 0.907 177 E CB 0.756 30.579 29.700 0.205 0.000 1.022 177 E HN 0.618 nan 8.360 nan 0.000 0.428 178 A N 3.605 126.587 122.820 0.269 0.000 2.279 178 A HA 0.349 4.678 4.320 0.014 0.000 0.306 178 A C 0.135 177.829 177.584 0.184 0.000 1.300 178 A CA -0.569 51.612 52.037 0.240 0.000 0.925 178 A CB 0.634 19.863 19.000 0.381 0.000 1.152 178 A HN 0.523 nan 8.150 nan 0.000 0.544 179 S N 1.041 116.813 115.700 0.119 0.000 2.593 179 S HA 0.298 4.776 4.470 0.014 0.000 0.269 179 S C 0.894 175.581 174.600 0.145 0.000 1.334 179 S CA -0.202 58.059 58.200 0.101 0.000 1.015 179 S CB 0.897 64.125 63.200 0.046 0.000 0.912 179 S HN 0.892 nan 8.310 nan 0.000 0.541 180 S N 1.018 116.820 115.700 0.170 0.000 2.564 180 S HA 0.174 4.653 4.470 0.014 0.000 0.278 180 S C 1.305 176.024 174.600 0.198 0.000 1.333 180 S CA -0.607 57.729 58.200 0.227 0.000 1.048 180 S CB -0.048 63.305 63.200 0.255 0.000 0.900 180 S HN 0.662 nan 8.310 nan 0.000 0.505 181 I N 4.482 125.161 120.570 0.181 0.000 2.315 181 I HA -0.237 3.942 4.170 0.014 0.000 0.251 181 I C 1.497 177.697 176.117 0.138 0.000 1.125 181 I CA 1.546 62.904 61.300 0.096 0.000 1.392 181 I CB -0.206 37.774 38.000 -0.033 0.000 1.065 181 I HN 0.672 nan 8.210 nan 0.000 0.424 182 N N 1.207 120.040 118.700 0.220 0.000 2.149 182 N HA -0.210 4.538 4.740 0.014 0.000 0.188 182 N C 1.386 177.020 175.510 0.207 0.000 1.019 182 N CA 1.698 54.880 53.050 0.220 0.000 0.857 182 N CB -0.335 38.318 38.487 0.277 0.000 0.997 182 N HN 0.453 nan 8.380 nan 0.000 0.426 183 D N -0.965 119.571 120.400 0.226 0.000 2.289 183 D HA 0.019 4.667 4.640 0.014 0.000 0.207 183 D C 1.287 177.792 176.300 0.341 0.000 0.966 183 D CA 0.746 54.920 54.000 0.290 0.000 0.868 183 D CB 0.017 40.977 40.800 0.267 0.000 0.943 183 D HN 0.236 nan 8.370 nan 0.000 0.514 184 T N 1.503 116.190 114.554 0.222 0.000 2.812 184 T HA -0.050 4.308 4.350 0.014 0.000 0.264 184 T C 2.070 176.911 174.700 0.234 0.000 1.042 184 T CA 0.331 62.550 62.100 0.197 0.000 1.140 184 T CB 0.221 69.155 68.868 0.109 0.000 0.870 184 T HN 0.090 nan 8.240 nan 0.000 0.445 185 I N 1.128 121.805 120.570 0.179 0.000 2.252 185 I HA -0.061 4.117 4.170 0.014 0.000 0.245 185 I C 2.341 178.557 176.117 0.165 0.000 1.102 185 I CA 0.975 62.360 61.300 0.142 0.000 1.385 185 I CB -1.257 36.798 38.000 0.092 0.000 1.064 185 I HN 0.231 nan 8.210 nan 0.000 0.414 186 L N 0.961 122.297 121.223 0.189 0.000 1.989 186 L HA -0.182 4.167 4.340 0.014 0.000 0.211 186 L C 2.397 179.354 176.870 0.145 0.000 1.071 186 L CA 1.967 56.886 54.840 0.132 0.000 0.749 186 L CB -1.096 41.038 42.059 0.125 0.000 0.890 186 L HN 0.000 nan 8.230 nan 0.000 0.431 187 F N -0.042 120.017 119.950 0.182 0.000 2.250 187 F HA -0.164 4.371 4.527 0.014 0.000 0.301 187 F C 2.607 178.584 175.800 0.294 0.000 1.077 187 F CA 1.441 59.635 58.000 0.322 0.000 1.348 187 F CB -0.262 39.009 39.000 0.451 0.000 1.040 187 F HN 0.078 nan 8.300 nan 0.000 0.509 188 R N -0.687 120.046 120.500 0.389 0.000 2.127 188 R HA -0.072 4.276 4.340 0.014 0.000 0.217 188 R C 2.311 178.670 176.300 0.098 0.000 1.074 188 R CA 1.680 57.947 56.100 0.279 0.000 0.991 188 R CB -0.691 29.756 30.300 0.245 0.000 0.895 188 R HN 0.357 nan 8.270 nan 0.000 0.450 189 T N -1.314 113.277 114.554 0.062 0.000 2.777 189 T HA -0.045 4.313 4.350 0.014 0.000 0.266 189 T C 2.049 176.709 174.700 -0.067 0.000 1.040 189 T CA 0.998 63.101 62.100 0.005 0.000 1.141 189 T CB -0.472 68.400 68.868 0.006 0.000 0.868 189 T HN -0.087 nan 8.240 nan 0.000 0.444 190 V N 0.559 120.376 119.914 -0.161 0.000 2.244 190 V HA -0.068 4.061 4.120 0.014 0.000 0.244 190 V C 2.235 178.110 176.094 -0.364 0.000 1.042 190 V CA 1.536 63.626 62.300 -0.351 0.000 1.006 190 V CB -0.730 30.684 31.823 -0.682 0.000 0.641 190 V HN 0.573 nan 8.190 nan 0.000 0.446 191 Y N 0.508 120.672 120.300 -0.226 0.000 2.482 191 Y HA 0.274 4.833 4.550 0.014 0.000 0.270 191 Y C 2.333 177.728 175.900 -0.842 0.000 1.152 191 Y CA 0.277 57.989 58.100 -0.647 0.000 1.292 191 Y CB -0.664 37.189 38.460 -1.012 0.000 1.070 191 Y HN 0.269 nan 8.280 nan 0.000 0.528 192 G N 1.414 110.020 108.800 -0.324 0.000 2.663 192 G HA2 -0.402 3.566 3.960 0.014 0.000 0.222 192 G HA3 -0.402 3.566 3.960 0.014 0.000 0.222 192 G C 1.656 176.500 174.900 -0.094 0.000 1.146 192 G CA 1.771 46.785 45.100 -0.144 0.000 0.764 192 G HN 0.338 nan 8.290 nan 0.000 0.608 193 N N 0.078 118.769 118.700 -0.015 0.000 2.166 193 N HA -0.067 4.681 4.740 0.014 0.000 0.186 193 N C 2.120 177.651 175.510 0.034 0.000 1.019 193 N CA 1.184 54.276 53.050 0.070 0.000 0.856 193 N CB -0.317 38.275 38.487 0.174 0.000 0.993 193 N HN 0.361 nan 8.380 nan 0.000 0.426 194 L N 0.394 121.530 121.223 -0.144 0.000 2.027 194 L HA 0.005 4.353 4.340 0.014 0.000 0.206 194 L C 2.005 178.765 176.870 -0.183 0.000 1.074 194 L CA 1.383 56.061 54.840 -0.269 0.000 0.745 194 L CB -0.728 40.874 42.059 -0.762 0.000 0.898 194 L HN 0.057 nan 8.230 nan 0.000 0.433 195 F N -1.072 118.674 119.950 -0.340 0.000 2.126 195 F HA -0.273 4.262 4.527 0.014 0.000 0.299 195 F C 2.856 178.355 175.800 -0.502 0.000 1.096 195 F CA 0.915 58.614 58.000 -0.502 0.000 1.255 195 F CB -0.601 38.171 39.000 -0.379 0.000 0.997 195 F HN 0.288 nan 8.300 nan 0.000 0.479 196 S N 0.463 116.157 115.700 -0.010 0.000 2.345 196 S HA -0.242 4.236 4.470 0.014 0.000 0.220 196 S C 2.057 176.709 174.600 0.087 0.000 1.031 196 S CA 1.648 59.876 58.200 0.046 0.000 0.996 196 S CB -0.261 62.990 63.200 0.085 0.000 0.882 196 S HN 0.164 nan 8.310 nan 0.000 0.445 197 K N 0.407 120.882 120.400 0.124 0.000 2.044 197 K HA -0.061 4.268 4.320 0.014 0.000 0.210 197 K C 1.679 178.405 176.600 0.210 0.000 1.049 197 K CA 1.864 58.252 56.287 0.168 0.000 0.927 197 K CB -0.892 31.733 32.500 0.208 0.000 0.713 197 K HN 0.415 nan 8.250 nan 0.000 0.443 198 F N 0.668 120.585 119.950 -0.055 0.000 2.095 198 F HA -0.159 4.376 4.527 0.013 0.000 0.298 198 F C 2.176 177.989 175.800 0.021 0.000 1.104 198 F CA 1.929 59.903 58.000 -0.044 0.000 1.232 198 F CB -0.941 38.000 39.000 -0.097 0.000 0.987 198 F HN 0.295 nan 8.300 nan 0.000 0.475 199 H N -0.793 118.374 119.070 0.162 0.000 2.422 199 H HA -0.120 4.444 4.556 0.014 0.000 0.298 199 H C 1.991 177.332 175.328 0.022 0.000 1.098 199 H CA 1.091 57.167 56.048 0.045 0.000 1.315 199 H CB -0.188 29.596 29.762 0.037 0.000 1.382 199 H HN 0.223 nan 8.280 nan 0.000 0.523 200 L N 0.050 121.373 121.223 0.166 0.000 2.446 200 L HA 0.007 4.355 4.340 0.014 0.000 0.219 200 L C 0.583 177.492 176.870 0.065 0.000 1.116 200 L CA 0.334 55.233 54.840 0.099 0.000 0.844 200 L CB 0.162 42.274 42.059 0.090 0.000 0.970 200 L HN 0.262 nan 8.230 nan 0.000 0.457 201 N N -0.318 118.407 118.700 0.042 0.000 2.541 201 N HA 0.232 4.981 4.740 0.014 0.000 0.297 201 N C -2.464 173.035 175.510 -0.018 0.000 1.503 201 N CA -1.062 51.990 53.050 0.004 0.000 0.919 201 N CB 0.518 38.983 38.487 -0.036 0.000 1.305 201 N HN 0.005 nan 8.380 nan 0.000 0.501 202 P HA 0.143 nan 4.420 nan 0.000 0.262 202 P C 0.633 178.058 177.300 0.207 0.000 1.182 202 P CA 0.719 63.802 63.100 -0.028 0.000 0.761 202 P CB 0.760 32.274 31.700 -0.310 0.000 0.795 203 G N 0.776 109.715 108.800 0.232 0.000 2.368 203 G HA2 0.118 4.086 3.960 0.014 0.000 0.269 203 G HA3 0.118 4.086 3.960 0.014 0.000 0.269 203 G C 0.300 175.287 174.900 0.146 0.000 1.291 203 G CA -0.199 45.065 45.100 0.273 0.000 0.903 203 G HN 0.348 nan 8.290 nan 0.000 0.483 204 V N -0.929 119.044 119.914 0.099 0.000 3.649 204 V HA 0.276 4.404 4.120 0.014 0.000 0.275 204 V C 2.071 178.199 176.094 0.057 0.000 1.281 204 V CA 1.498 63.846 62.300 0.079 0.000 1.143 204 V CB -0.009 31.855 31.823 0.067 0.000 0.892 204 V HN 0.630 nan 8.190 nan 0.000 0.441 205 V N 2.011 121.932 119.914 0.011 0.000 2.500 205 V HA -0.107 4.021 4.120 0.014 0.000 0.243 205 V C 2.866 178.904 176.094 -0.093 0.000 1.039 205 V CA 2.370 64.650 62.300 -0.034 0.000 1.053 205 V CB -0.290 31.501 31.823 -0.053 0.000 0.695 205 V HN 0.754 nan 8.190 nan 0.000 0.463 206 T N -2.208 112.236 114.554 -0.184 0.000 3.067 206 T HA 0.172 4.530 4.350 0.014 0.000 0.261 206 T C 1.623 176.300 174.700 -0.037 0.000 1.110 206 T CA 0.879 62.732 62.100 -0.413 0.000 1.113 206 T CB 0.199 68.507 68.868 -0.934 0.000 0.917 206 T HN 0.955 nan 8.240 nan 0.000 0.499 207 G N 0.569 109.409 108.800 0.067 0.000 2.203 207 G HA2 -0.263 3.705 3.960 0.014 0.000 0.263 207 G HA3 -0.263 3.705 3.960 0.014 0.000 0.263 207 G C 0.215 175.196 174.900 0.134 0.000 1.012 207 G CA 0.176 45.361 45.100 0.142 0.000 0.749 207 G HN 1.011 nan 8.290 nan 0.000 0.512 208 C N -1.204 118.148 119.300 0.087 0.000 2.802 208 C HA 0.870 5.339 4.460 0.014 0.000 0.307 208 C C 1.153 176.195 174.990 0.086 0.000 1.222 208 C CA 0.265 59.350 59.018 0.111 0.000 1.580 208 C CB 1.591 29.422 27.740 0.152 0.000 2.119 208 C HN 1.331 nan 8.230 nan 0.000 0.479 209 A N 2.746 125.609 122.820 0.071 0.000 2.469 209 A HA 0.405 4.733 4.320 0.014 0.000 0.245 209 A C 0.282 177.721 177.584 -0.242 0.000 1.221 209 A CA 0.178 52.198 52.037 -0.028 0.000 0.946 209 A CB -0.167 19.047 19.000 0.357 0.000 1.049 209 A HN 0.869 nan 8.150 nan 0.000 0.529 210 V N 0.716 120.357 119.914 -0.457 0.000 2.540 210 V HA 0.408 4.536 4.120 0.014 0.000 0.297 210 V C 1.591 177.576 176.094 -0.182 0.000 1.024 210 V CA 1.506 63.438 62.300 -0.614 0.000 1.105 210 V CB 0.115 31.655 31.823 -0.471 0.000 0.938 210 V HN 1.095 nan 8.190 nan 0.000 0.482 211 G N 2.912 111.571 108.800 -0.236 0.000 2.232 211 G HA2 -0.248 3.720 3.960 0.014 0.000 0.226 211 G HA3 -0.248 3.720 3.960 0.014 0.000 0.226 211 G C 0.531 175.339 174.900 -0.152 0.000 0.996 211 G CA 0.006 44.963 45.100 -0.239 0.000 0.626 211 G HN 1.292 nan 8.290 nan 0.000 0.509 212 C N 0.639 119.826 119.300 -0.187 0.000 2.705 212 C HA 0.662 5.130 4.460 0.014 0.000 0.382 212 C C 0.306 175.247 174.990 -0.082 0.000 1.322 212 C CA -0.190 58.681 59.018 -0.246 0.000 2.290 212 C CB 1.377 28.683 27.740 -0.723 0.000 2.650 212 C HN 0.510 nan 8.230 nan 0.000 0.695 213 D N 2.029 122.428 120.400 -0.002 0.000 2.453 213 D HA 0.418 5.066 4.640 0.014 0.000 0.238 213 D C -1.665 174.719 176.300 0.140 0.000 1.088 213 D CA -2.180 51.839 54.000 0.032 0.000 0.854 213 D CB 1.503 42.315 40.800 0.021 0.000 1.076 213 D HN 0.316 nan 8.370 nan 0.000 0.533 214 P HA -0.161 nan 4.420 nan 0.000 0.216 214 P C 0.891 178.177 177.300 -0.022 0.000 1.150 214 P CA 1.132 64.193 63.100 -0.066 0.000 0.843 214 P CB 0.322 31.625 31.700 -0.661 0.000 0.787 215 E N -1.070 119.119 120.200 -0.019 0.000 2.171 215 E HA -0.175 4.183 4.350 0.014 0.000 0.197 215 E C 1.702 178.516 176.600 0.356 0.000 0.997 215 E CA 1.985 58.511 56.400 0.211 0.000 0.810 215 E CB -0.510 29.394 29.700 0.341 0.000 0.738 215 E HN 0.467 nan 8.360 nan 0.000 0.467 216 T N -2.267 112.377 114.554 0.149 0.000 3.018 216 T HA 0.004 4.362 4.350 0.014 0.000 0.246 216 T C 1.613 176.548 174.700 0.392 0.000 1.026 216 T CA -0.298 61.817 62.100 0.025 0.000 1.081 216 T CB -0.402 68.277 68.868 -0.315 0.000 0.970 216 T HN 0.052 nan 8.240 nan 0.000 0.475 217 F N 0.799 120.921 119.950 0.287 0.000 2.216 217 F HA 0.171 4.706 4.527 0.013 0.000 0.300 217 F C 2.038 178.135 175.800 0.495 0.000 1.085 217 F CA 0.587 58.804 58.000 0.362 0.000 1.326 217 F CB -0.413 38.816 39.000 0.381 0.000 1.027 217 F HN 0.209 nan 8.300 nan 0.000 0.497 218 W N -0.041 121.395 121.300 0.227 0.000 2.350 218 W HA -0.224 4.444 4.660 0.013 0.000 0.289 218 W C 2.477 179.104 176.519 0.180 0.000 1.215 218 W CA 1.201 58.651 57.345 0.175 0.000 1.236 218 W CB -0.457 29.045 29.460 0.070 0.000 1.130 218 W HN -0.054 nan 8.180 nan 0.000 0.541 219 S N -0.095 115.848 115.700 0.404 0.000 2.423 219 S HA -0.116 4.363 4.470 0.014 0.000 0.231 219 S C 1.516 176.161 174.600 0.076 0.000 1.014 219 S CA 1.038 59.386 58.200 0.246 0.000 0.965 219 S CB -0.101 63.268 63.200 0.281 0.000 0.785 219 S HN 0.287 nan 8.310 nan 0.000 0.495 220 K N 0.716 121.115 120.400 -0.001 0.000 2.186 220 K HA 0.186 4.514 4.320 0.014 0.000 0.202 220 K C 1.796 178.246 176.600 -0.250 0.000 1.052 220 K CA 0.518 56.725 56.287 -0.133 0.000 0.965 220 K CB -0.175 32.219 32.500 -0.176 0.000 0.746 220 K HN 0.311 nan 8.250 nan 0.000 0.457 221 I N 1.660 122.021 120.570 -0.349 0.000 2.151 221 I HA -0.252 3.927 4.170 0.014 0.000 0.243 221 I C -0.906 175.088 176.117 -0.204 0.000 1.080 221 I CA 1.496 62.607 61.300 -0.314 0.000 1.339 221 I CB -1.139 36.699 38.000 -0.269 0.000 1.039 221 I HN 0.056 nan 8.210 nan 0.000 0.409 222 P HA -0.106 nan 4.420 nan 0.000 0.216 222 P C 0.658 177.838 177.300 -0.200 0.000 1.150 222 P CA 1.170 64.035 63.100 -0.392 0.000 0.837 222 P CB 0.041 31.400 31.700 -0.569 0.000 0.786 226 D N 2.502 122.876 120.400 -0.043 0.000 2.598 226 D HA 0.269 4.917 4.640 0.014 0.000 0.231 226 D C 0.614 176.866 176.300 -0.080 0.000 1.127 226 D CA 0.623 54.587 54.000 -0.060 0.000 1.126 226 D CB 0.745 41.504 40.800 -0.067 0.000 1.124 226 D HN 0.508 nan 8.370 nan 0.000 0.485 227 G N 0.089 108.844 108.800 -0.076 0.000 3.175 227 G HA2 0.035 4.003 3.960 0.014 0.000 0.255 227 G HA3 0.035 4.003 3.960 0.014 0.000 0.255 227 G C 0.534 175.362 174.900 -0.121 0.000 1.352 227 G CA -0.344 44.687 45.100 -0.116 0.000 1.037 227 G HN 0.163 nan 8.290 nan 0.000 0.556 228 D N -1.370 118.944 120.400 -0.144 0.000 2.340 228 D HA 0.070 4.719 4.640 0.014 0.000 0.220 228 D C 0.835 177.088 176.300 -0.078 0.000 1.039 228 D CA 0.988 54.916 54.000 -0.120 0.000 0.866 228 D CB 0.144 40.862 40.800 -0.137 0.000 0.913 228 D HN 0.480 nan 8.370 nan 0.000 0.523 229 C N -1.671 117.579 119.300 -0.084 0.000 3.102 229 C HA 0.739 5.207 4.460 0.014 0.000 0.360 229 C C -0.535 174.348 174.990 -0.178 0.000 3.304 229 C CA -1.021 57.930 59.018 -0.112 0.000 1.195 229 C CB 1.533 29.210 27.740 -0.104 0.000 3.682 229 C HN 0.142 nan 8.230 nan 0.000 0.409 233 F N -1.337 118.604 119.950 -0.014 0.000 2.842 233 F HA 0.741 5.277 4.527 0.013 0.000 0.319 233 F C -1.678 174.095 175.800 -0.046 0.000 1.159 233 F CA -0.990 57.015 58.000 0.009 0.000 0.902 233 F CB 0.490 39.520 39.000 0.050 0.000 1.311 233 F HN 0.418 nan 8.300 nan 0.000 0.453 234 D N 0.337 120.868 120.400 0.219 0.000 2.228 234 D HA 0.357 5.005 4.640 0.014 0.000 0.247 234 D C -1.542 174.875 176.300 0.196 0.000 0.995 234 D CA -0.055 54.012 54.000 0.113 0.000 0.903 234 D CB 1.914 42.767 40.800 0.088 0.000 1.205 234 D HN 0.615 nan 8.370 nan 0.000 0.459 235 Y N -0.020 120.415 120.300 0.225 0.000 2.352 235 Y HA 0.237 4.793 4.550 0.011 0.000 0.339 235 Y C 0.539 176.548 175.900 0.181 0.000 0.992 235 Y CA -0.611 57.648 58.100 0.265 0.000 1.100 235 Y CB 1.898 40.535 38.460 0.296 0.000 1.192 235 Y HN 0.044 nan 8.280 nan 0.000 0.458 236 T N 4.132 118.900 114.554 0.357 0.000 2.727 236 T HA 0.066 4.424 4.350 0.014 0.000 0.298 236 T C -0.083 174.729 174.700 0.186 0.000 0.942 236 T CA -0.385 61.841 62.100 0.210 0.000 0.997 236 T CB -0.295 68.667 68.868 0.157 0.000 0.917 236 T HN 0.694 nan 8.240 nan 0.000 0.487 237 N N 2.484 121.264 118.700 0.134 0.000 2.671 237 N HA -0.251 4.498 4.740 0.014 0.000 0.261 237 N C 0.253 175.809 175.510 0.077 0.000 1.053 237 N CA 0.408 53.498 53.050 0.068 0.000 0.732 237 N CB -1.490 36.997 38.487 0.001 0.000 0.887 237 N HN 0.755 nan 8.380 nan 0.000 0.546 238 Y N 1.032 121.318 120.300 -0.024 0.000 2.097 238 Y HA -0.217 4.342 4.550 0.015 0.000 0.282 238 Y C 1.816 177.634 175.900 -0.137 0.000 1.152 238 Y CA 2.373 60.369 58.100 -0.173 0.000 1.136 238 Y CB -0.299 38.003 38.460 -0.263 0.000 0.975 238 Y HN 0.446 nan 8.280 nan 0.000 0.498 239 D N -0.475 119.929 120.400 0.006 0.000 2.133 239 D HA -0.166 4.483 4.640 0.014 0.000 0.195 239 D C 2.092 178.318 176.300 -0.124 0.000 0.997 239 D CA 1.790 55.756 54.000 -0.058 0.000 0.840 239 D CB -0.796 40.013 40.800 0.015 0.000 0.947 239 D HN 0.504 nan 8.370 nan 0.000 0.452 240 G N -1.049 107.668 108.800 -0.138 0.000 3.141 240 G HA2 0.033 4.001 3.960 0.014 0.000 0.218 240 G HA3 0.033 4.001 3.960 0.014 0.000 0.218 240 G C 1.027 175.878 174.900 -0.081 0.000 1.170 240 G CA -0.001 45.010 45.100 -0.148 0.000 0.769 240 G HN 0.143 nan 8.290 nan 0.000 0.546 241 S N 0.308 115.944 115.700 -0.105 0.000 2.559 241 S HA 0.283 4.761 4.470 0.014 0.000 0.226 241 S C 0.462 175.061 174.600 -0.002 0.000 1.000 241 S CA -0.395 57.786 58.200 -0.033 0.000 0.948 241 S CB 0.468 63.657 63.200 -0.019 0.000 0.870 241 S HN 0.120 nan 8.310 nan 0.000 0.497 242 I N 3.955 124.479 120.570 -0.077 0.000 2.406 242 I HA 0.101 4.280 4.170 0.014 0.000 0.293 242 I C 0.758 177.068 176.117 0.322 0.000 1.101 242 I CA -0.018 61.327 61.300 0.074 0.000 1.334 242 I CB -0.859 37.106 38.000 -0.058 0.000 1.421 242 I HN 0.278 nan 8.210 nan 0.000 0.513 243 H N 9.558 128.853 119.070 0.376 0.000 2.707 243 H HA 0.119 4.681 4.556 0.011 0.000 0.359 243 H C -1.677 173.767 175.328 0.193 0.000 1.113 243 H CA -1.367 54.800 56.048 0.198 0.000 1.422 243 H CB 1.572 31.381 29.762 0.077 0.000 1.443 243 H HN 0.252 nan 8.280 nan 0.000 0.591 244 P HA -0.197 nan 4.420 nan 0.000 0.217 244 P C 1.707 179.159 177.300 0.253 0.000 1.148 244 P CA 2.063 65.235 63.100 0.121 0.000 0.834 244 P CB -0.131 31.495 31.700 -0.122 0.000 0.783 245 I N -4.971 115.773 120.570 0.289 0.000 2.361 245 I HA -0.181 3.997 4.170 0.014 0.000 0.251 245 I C 1.806 177.850 176.117 -0.122 0.000 1.133 245 I CA 1.479 62.746 61.300 -0.055 0.000 1.413 245 I CB -1.290 36.474 38.000 -0.393 0.000 1.073 245 I HN -0.046 nan 8.210 nan 0.000 0.424 246 W N 0.470 121.847 121.300 0.128 0.000 2.425 246 W HA 0.005 4.671 4.660 0.010 0.000 0.277 246 W C 2.098 178.574 176.519 -0.073 0.000 1.231 246 W CA 0.075 57.404 57.345 -0.027 0.000 1.248 246 W CB -0.462 28.926 29.460 -0.120 0.000 1.117 246 W HN 0.038 nan 8.180 nan 0.000 0.568 247 F N 0.485 120.543 119.950 0.181 0.000 2.293 247 F HA -0.082 4.452 4.527 0.012 0.000 0.297 247 F C 2.359 178.194 175.800 0.058 0.000 1.089 247 F CA 1.195 59.248 58.000 0.088 0.000 1.377 247 F CB -0.526 38.499 39.000 0.041 0.000 1.051 247 F HN -0.331 nan 8.300 nan 0.000 0.511 248 K N 0.727 121.259 120.400 0.219 0.000 2.097 248 K HA -0.052 4.276 4.320 0.014 0.000 0.205 248 K C 2.068 178.730 176.600 0.103 0.000 1.050 248 K CA 1.265 57.627 56.287 0.125 0.000 0.938 248 K CB -0.543 32.001 32.500 0.074 0.000 0.718 248 K HN 0.137 nan 8.250 nan 0.000 0.442 249 A N 0.299 123.185 122.820 0.110 0.000 1.897 249 A HA -0.072 4.256 4.320 0.014 0.000 0.215 249 A C 2.041 179.706 177.584 0.135 0.000 1.181 249 A CA 1.343 53.456 52.037 0.128 0.000 0.620 249 A CB -0.692 18.420 19.000 0.188 0.000 0.821 249 A HN 0.323 nan 8.150 nan 0.000 0.443 250 L N 0.400 121.691 121.223 0.113 0.000 2.042 250 L HA 0.036 4.384 4.340 0.014 0.000 0.210 250 L C 1.637 178.555 176.870 0.079 0.000 1.076 250 L CA 1.495 56.379 54.840 0.073 0.000 0.749 250 L CB -1.275 40.754 42.059 -0.051 0.000 0.893 250 L HN 0.321 nan 8.230 nan 0.000 0.432 254 L N 1.084 122.401 121.223 0.156 0.000 2.083 254 L HA -0.154 4.194 4.340 0.014 0.000 0.209 254 L C 2.192 179.206 176.870 0.241 0.000 1.083 254 L CA 2.264 57.230 54.840 0.211 0.000 0.752 254 L CB -0.324 41.847 42.059 0.186 0.000 0.899 254 L HN 0.484 nan 8.230 nan 0.000 0.433 255 D N 0.047 120.545 120.400 0.163 0.000 2.144 255 D HA -0.163 4.485 4.640 0.014 0.000 0.200 255 D C 1.833 178.194 176.300 0.101 0.000 0.978 255 D CA 0.938 55.012 54.000 0.122 0.000 0.833 255 D CB -0.015 40.839 40.800 0.091 0.000 0.961 255 D HN 0.160 nan 8.370 nan 0.000 0.470 256 N N -0.127 118.635 118.700 0.103 0.000 2.453 256 N HA -0.055 4.694 4.740 0.014 0.000 0.183 256 N C 1.457 177.017 175.510 0.083 0.000 1.041 256 N CA 0.359 53.457 53.050 0.080 0.000 0.900 256 N CB 0.091 38.623 38.487 0.075 0.000 0.961 256 N HN 0.375 nan 8.380 nan 0.000 0.443 257 L N -0.596 120.711 121.223 0.139 0.000 2.585 257 L HA 0.184 4.532 4.340 0.014 0.000 0.226 257 L C 0.178 177.084 176.870 0.061 0.000 1.113 257 L CA -0.007 54.935 54.840 0.170 0.000 0.876 257 L CB 0.110 42.385 42.059 0.359 0.000 1.072 257 L HN -0.151 nan 8.230 nan 0.000 0.468 258 S N -0.556 115.164 115.700 0.033 0.000 3.808 258 S HA -0.129 4.349 4.470 0.014 0.000 0.312 258 S C -0.104 174.364 174.600 -0.220 0.000 1.134 258 S CA 0.316 58.458 58.200 -0.096 0.000 0.884 258 S CB -1.685 61.412 63.200 -0.172 0.000 0.918 258 S HN 0.255 nan 8.310 nan 0.000 0.523 259 F N 1.590 121.564 119.950 0.039 0.000 2.541 259 F HA 0.518 5.053 4.527 0.014 0.000 0.331 259 F C 0.820 176.650 175.800 0.050 0.000 1.057 259 F CA -0.995 57.034 58.000 0.048 0.000 0.975 259 F CB 0.552 39.647 39.000 0.160 0.000 1.246 259 F HN 0.072 nan 8.300 nan 0.000 0.484 260 N N 2.465 121.302 118.700 0.228 0.000 2.411 260 N HA 0.028 4.777 4.740 0.014 0.000 0.265 260 N C -2.202 173.438 175.510 0.217 0.000 1.266 260 N CA -0.793 52.322 53.050 0.107 0.000 0.889 260 N CB 1.023 39.465 38.487 -0.075 0.000 1.069 260 N HN 0.185 nan 8.380 nan 0.000 0.476 261 P HA 0.136 nan 4.420 nan 0.000 0.267 261 P C 0.784 178.139 177.300 0.091 0.000 1.289 261 P CA 0.371 63.545 63.100 0.124 0.000 0.866 261 P CB 0.490 32.248 31.700 0.096 0.000 1.309 262 T N -4.109 110.488 114.554 0.071 0.000 3.038 262 T HA 0.121 4.479 4.350 0.014 0.000 0.244 262 T C 1.748 176.472 174.700 0.040 0.000 1.016 262 T CA -0.037 62.090 62.100 0.045 0.000 1.098 262 T CB -1.056 67.824 68.868 0.021 0.000 0.954 262 T HN -0.093 nan 8.240 nan 0.000 0.469 263 L N 1.763 123.000 121.223 0.024 0.000 2.021 263 L HA -0.103 4.245 4.340 0.014 0.000 0.215 263 L C 2.661 179.581 176.870 0.084 0.000 1.074 263 L CA 2.469 57.286 54.840 -0.039 0.000 0.760 263 L CB -0.509 41.423 42.059 -0.212 0.000 0.889 263 L HN 0.506 nan 8.230 nan 0.000 0.433 264 I N -3.122 117.517 120.570 0.114 0.000 2.530 264 I HA -0.283 3.896 4.170 0.014 0.000 0.257 264 I C 1.970 178.181 176.117 0.156 0.000 1.179 264 I CA 1.405 62.786 61.300 0.134 0.000 1.440 264 I CB -0.750 37.146 38.000 -0.173 0.000 1.087 264 I HN 0.284 nan 8.210 nan 0.000 0.440 265 N N 1.875 120.620 118.700 0.074 0.000 2.443 265 N HA -0.114 4.634 4.740 0.014 0.000 0.184 265 N C 1.718 177.180 175.510 -0.080 0.000 1.037 265 N CA 0.893 53.913 53.050 -0.051 0.000 0.896 265 N CB -0.223 38.247 38.487 -0.029 0.000 0.959 265 N HN 0.561 nan 8.380 nan 0.000 0.442 266 R N 0.209 120.742 120.500 0.055 0.000 2.316 266 R HA 0.072 4.421 4.340 0.014 0.000 0.202 266 R C 1.650 177.959 176.300 0.015 0.000 1.029 266 R CA 0.373 56.510 56.100 0.062 0.000 1.018 266 R CB 0.097 30.511 30.300 0.189 0.000 0.888 266 R HN 0.244 nan 8.270 nan 0.000 0.471 267 L N -1.481 119.739 121.223 -0.005 0.000 2.408 267 L HA -0.017 4.331 4.340 0.014 0.000 0.215 267 L C 2.401 179.100 176.870 -0.286 0.000 1.081 267 L CA 0.089 54.911 54.840 -0.031 0.000 0.840 267 L CB -0.120 42.041 42.059 0.170 0.000 1.002 267 L HN 0.231 nan 8.230 nan 0.000 0.468 268 C N 0.826 119.696 119.300 -0.717 0.000 2.500 268 C HA 0.034 4.502 4.460 0.014 0.000 0.279 268 C C 1.164 175.909 174.990 -0.408 0.000 1.288 268 C CA 0.428 58.844 59.018 -1.002 0.000 1.710 268 C CB -0.746 26.176 27.740 -1.364 0.000 2.052 268 C HN 0.448 nan 8.230 nan 0.000 0.488 269 N N 1.292 119.824 118.700 -0.280 0.000 3.091 269 N HA 0.234 4.982 4.740 0.014 0.000 0.255 269 N C -0.600 174.827 175.510 -0.137 0.000 1.204 269 N CA 0.080 53.034 53.050 -0.161 0.000 0.990 269 N CB 0.870 39.283 38.487 -0.124 0.000 1.260 269 N HN 0.620 nan 8.380 nan 0.000 0.502 270 S N -0.017 115.601 115.700 -0.136 0.000 2.617 270 S HA 0.521 4.999 4.470 0.014 0.000 0.283 270 S C -0.091 174.270 174.600 -0.398 0.000 1.189 270 S CA -0.808 57.251 58.200 -0.236 0.000 1.036 270 S CB 1.849 64.926 63.200 -0.206 0.000 1.014 270 S HN 0.182 nan 8.310 nan 0.000 0.522 271 K N 1.660 121.717 120.400 -0.573 0.000 2.182 271 K HA 0.534 4.862 4.320 0.014 0.000 0.262 271 K C -0.741 175.302 176.600 -0.928 0.000 0.957 271 K CA -0.776 55.161 56.287 -0.583 0.000 0.842 271 K CB 1.031 33.397 32.500 -0.223 0.000 1.099 271 K HN 0.684 nan 8.250 nan 0.000 0.438 272 H N 1.419 120.064 119.070 -0.708 0.000 2.980 272 H HA 0.477 5.042 4.556 0.015 0.000 0.367 272 H C -0.796 174.190 175.328 -0.569 0.000 1.206 272 H CA -0.849 54.788 56.048 -0.685 0.000 1.126 272 H CB 2.078 31.174 29.762 -1.110 0.000 1.838 272 H HN 0.371 nan 8.280 nan 0.000 0.552 273 I N 2.427 122.948 120.570 -0.082 0.000 2.503 273 I HA -0.002 4.176 4.170 0.014 0.000 0.282 273 I C 0.059 176.316 176.117 0.233 0.000 1.059 273 I CA -0.426 60.918 61.300 0.073 0.000 1.081 273 I CB 1.350 39.361 38.000 0.018 0.000 1.210 273 I HN 0.366 nan 8.210 nan 0.000 0.450 274 F N 7.757 127.836 119.950 0.216 0.000 2.050 274 F HA 0.032 4.568 4.527 0.016 0.000 0.284 274 F C 1.767 177.613 175.800 0.077 0.000 1.194 274 F CA 1.498 59.624 58.000 0.210 0.000 1.131 274 F CB 0.082 39.288 39.000 0.343 0.000 1.009 274 F HN 0.401 nan 8.300 nan 0.000 0.487 275 K N -1.644 118.592 120.400 -0.274 0.000 2.378 275 K HA 0.282 4.611 4.320 0.014 0.000 0.222 275 K C 1.518 178.043 176.600 -0.126 0.000 1.178 275 K CA 0.675 56.757 56.287 -0.341 0.000 0.827 275 K CB 0.053 32.198 32.500 -0.591 0.000 1.412 275 K HN 0.103 nan 8.250 nan 0.000 0.443 276 S N 0.712 116.362 115.700 -0.084 0.000 2.629 276 S HA 0.195 4.673 4.470 0.014 0.000 0.236 276 S C -0.511 174.128 174.600 0.064 0.000 1.010 276 S CA -0.319 57.884 58.200 0.006 0.000 0.981 276 S CB 0.835 64.046 63.200 0.018 0.000 0.919 276 S HN 0.271 nan 8.310 nan 0.000 0.514 277 T N 1.760 116.367 114.554 0.089 0.000 2.797 277 T HA 0.438 4.797 4.350 0.014 0.000 0.279 277 T C -1.169 173.695 174.700 0.274 0.000 0.991 277 T CA -0.297 61.883 62.100 0.134 0.000 0.979 277 T CB 1.030 69.958 68.868 0.100 0.000 0.943 277 T HN 0.291 nan 8.240 nan 0.000 0.444 278 Y N 4.673 125.048 120.300 0.125 0.000 2.360 278 Y HA 0.632 5.191 4.550 0.016 0.000 0.337 278 Y C -1.075 174.935 175.900 0.184 0.000 1.039 278 Y CA -1.218 56.936 58.100 0.090 0.000 1.109 278 Y CB 0.841 39.294 38.460 -0.011 0.000 1.201 278 Y HN 0.756 nan 8.280 nan 0.000 0.458 279 Y N 1.267 121.102 120.300 -0.775 0.000 2.638 279 Y HA 0.689 5.249 4.550 0.017 0.000 0.335 279 Y C -1.735 173.822 175.900 -0.572 0.000 1.155 279 Y CA -1.408 56.360 58.100 -0.553 0.000 1.046 279 Y CB 1.341 39.669 38.460 -0.219 0.000 1.303 279 Y HN 0.580 nan 8.280 nan 0.000 0.460 280 E N 1.529 121.589 120.200 -0.233 0.000 2.222 280 E HA 0.646 5.004 4.350 0.014 0.000 0.267 280 E C -1.532 175.052 176.600 -0.026 0.000 0.884 280 E CA -1.194 55.098 56.400 -0.180 0.000 0.764 280 E CB 3.051 32.672 29.700 -0.132 0.000 1.169 280 E HN 0.522 nan 8.360 nan 0.000 0.413 281 V N 2.239 122.159 119.914 0.010 0.000 2.581 281 V HA 0.312 4.440 4.120 0.014 0.000 0.303 281 V C -0.459 175.621 176.094 -0.023 0.000 1.041 281 V CA -0.735 61.571 62.300 0.011 0.000 0.907 281 V CB 1.830 33.709 31.823 0.094 0.000 0.994 281 V HN 0.661 nan 8.190 nan 0.000 0.442 282 E N 2.922 123.100 120.200 -0.038 0.000 2.145 282 E HA 0.633 4.992 4.350 0.014 0.000 0.262 282 E C -0.114 176.442 176.600 -0.073 0.000 0.883 282 E CA 0.545 56.900 56.400 -0.075 0.000 0.748 282 E CB 1.003 30.659 29.700 -0.073 0.000 1.140 282 E HN 1.232 nan 8.360 nan 0.000 0.417 283 G N 2.315 111.048 108.800 -0.112 0.000 2.662 283 G HA2 0.399 4.368 3.960 0.014 0.000 0.686 283 G HA3 0.399 4.368 3.960 0.014 0.000 0.686 283 G C 0.349 175.264 174.900 0.025 0.000 1.271 283 G CA -0.435 44.623 45.100 -0.069 0.000 0.816 283 G HN 1.617 nan 8.290 nan 0.000 0.608 284 G N -2.150 106.720 108.800 0.116 0.000 2.814 284 G HA2 0.347 4.315 3.960 0.014 0.000 0.677 284 G HA3 0.347 4.315 3.960 0.014 0.000 0.677 284 G C -0.271 174.752 174.900 0.205 0.000 1.429 284 G CA 0.229 45.401 45.100 0.121 0.000 0.868 284 G HN 2.012 nan 8.290 nan 0.000 0.553 285 V N 1.861 121.876 119.914 0.168 0.000 2.628 285 V HA 0.587 4.716 4.120 0.014 0.000 0.306 285 V C -1.942 174.233 176.094 0.135 0.000 1.045 285 V CA -1.428 61.008 62.300 0.228 0.000 0.905 285 V CB 2.348 34.296 31.823 0.208 0.000 0.997 285 V HN 0.692 nan 8.190 nan 0.000 0.436 286 P HA 0.133 nan 4.420 nan 0.000 0.269 286 P C -0.143 177.209 177.300 0.087 0.000 1.252 286 P CA 0.023 63.201 63.100 0.130 0.000 0.780 286 P CB 0.203 31.992 31.700 0.149 0.000 0.829 287 S N 2.615 118.345 115.700 0.050 0.000 2.549 287 S HA 0.360 4.838 4.470 0.014 0.000 0.283 287 S C 1.445 176.071 174.600 0.044 0.000 1.320 287 S CA 0.183 58.405 58.200 0.036 0.000 1.058 287 S CB 0.026 63.223 63.200 -0.005 0.000 0.882 287 S HN 0.878 nan 8.310 nan 0.000 0.498 288 G N 0.838 109.661 108.800 0.039 0.000 2.175 288 G HA2 -0.338 3.631 3.960 0.014 0.000 0.265 288 G HA3 -0.338 3.631 3.960 0.014 0.000 0.265 288 G C 0.580 175.499 174.900 0.032 0.000 0.979 288 G CA 0.085 45.205 45.100 0.032 0.000 0.663 288 G HN 1.306 nan 8.290 nan 0.000 0.533 289 C N -0.042 119.280 119.300 0.036 0.000 2.801 289 C HA 0.530 4.998 4.460 0.014 0.000 0.376 289 C C 2.529 177.509 174.990 -0.017 0.000 1.323 289 C CA 0.977 60.007 59.018 0.020 0.000 2.170 289 C CB 0.550 28.297 27.740 0.013 0.000 2.650 289 C HN 0.849 nan 8.230 nan 0.000 0.736 290 S N 1.612 117.291 115.700 -0.035 0.000 2.436 290 S HA -0.001 4.478 4.470 0.014 0.000 0.215 290 S C 1.048 175.582 174.600 -0.110 0.000 1.047 290 S CA 1.693 59.860 58.200 -0.055 0.000 1.086 290 S CB -0.740 62.438 63.200 -0.037 0.000 1.072 290 S HN 1.201 nan 8.310 nan 0.000 0.411 291 G N 0.445 109.146 108.800 -0.165 0.000 3.628 291 G HA2 0.448 4.416 3.960 0.014 0.000 0.328 291 G HA3 0.448 4.416 3.960 0.014 0.000 0.328 291 G C 0.373 175.080 174.900 -0.322 0.000 1.200 291 G CA 0.257 45.165 45.100 -0.321 0.000 1.364 291 G HN 0.619 nan 8.290 nan 0.000 0.503 292 T N -2.976 111.459 114.554 -0.198 0.000 3.004 292 T HA 0.142 4.500 4.350 0.014 0.000 0.266 292 T C 2.125 176.770 174.700 -0.091 0.000 0.986 292 T CA 0.542 62.605 62.100 -0.062 0.000 0.902 292 T CB 0.467 69.366 68.868 0.051 0.000 1.118 292 T HN 0.117 nan 8.240 nan 0.000 0.522 293 S N 1.894 117.496 115.700 -0.163 0.000 2.359 293 S HA -0.011 4.467 4.470 0.014 0.000 0.223 293 S C 1.815 176.306 174.600 -0.182 0.000 1.039 293 S CA 1.545 59.669 58.200 -0.127 0.000 1.042 293 S CB -0.477 62.630 63.200 -0.154 0.000 0.915 293 S HN 0.500 nan 8.310 nan 0.000 0.439 294 I N 0.275 120.637 120.570 -0.346 0.000 2.179 294 I HA -0.212 3.966 4.170 0.014 0.000 0.242 294 I C 1.927 177.916 176.117 -0.213 0.000 1.088 294 I CA 1.495 62.587 61.300 -0.348 0.000 1.357 294 I CB -0.444 37.175 38.000 -0.635 0.000 1.051 294 I HN 0.274 nan 8.210 nan 0.000 0.409 295 F N 0.590 120.455 119.950 -0.142 0.000 2.161 295 F HA -0.240 4.295 4.527 0.014 0.000 0.300 295 F C 2.489 178.237 175.800 -0.086 0.000 1.089 295 F CA 0.807 58.740 58.000 -0.111 0.000 1.282 295 F CB -0.419 38.528 39.000 -0.088 0.000 1.010 295 F HN 0.165 nan 8.300 nan 0.000 0.485 296 N N 0.145 118.916 118.700 0.118 0.000 2.188 296 N HA -0.076 4.672 4.740 0.014 0.000 0.184 296 N C 0.936 176.491 175.510 0.074 0.000 1.018 296 N CA 0.634 53.750 53.050 0.111 0.000 0.858 296 N CB -0.210 38.363 38.487 0.145 0.000 0.989 296 N HN 0.093 nan 8.380 nan 0.000 0.426 300 N N 2.104 120.748 118.700 -0.093 0.000 2.149 300 N HA -0.133 4.615 4.740 0.014 0.000 0.188 300 N C 1.312 176.725 175.510 -0.161 0.000 1.019 300 N CA 1.662 54.667 53.050 -0.074 0.000 0.857 300 N CB -0.266 38.224 38.487 0.006 0.000 0.997 300 N HN 0.331 nan 8.380 nan 0.000 0.426 301 N N 0.472 119.032 118.700 -0.234 0.000 2.166 301 N HA -0.074 4.675 4.740 0.014 0.000 0.186 301 N C 1.797 177.070 175.510 -0.395 0.000 1.019 301 N CA 0.771 53.579 53.050 -0.403 0.000 0.856 301 N CB -0.001 37.976 38.487 -0.850 0.000 0.993 301 N HN 0.368 nan 8.380 nan 0.000 0.426 302 I N 0.737 121.110 120.570 -0.328 0.000 2.286 302 I HA -0.167 4.012 4.170 0.014 0.000 0.245 302 I C 2.126 178.124 176.117 -0.198 0.000 1.104 302 I CA 0.612 61.814 61.300 -0.163 0.000 1.397 302 I CB -0.125 37.870 38.000 -0.008 0.000 1.072 302 I HN 0.023 nan 8.210 nan 0.000 0.417 303 I N 0.759 121.075 120.570 -0.423 0.000 2.142 303 I HA -0.292 3.887 4.170 0.014 0.000 0.240 303 I C 2.470 178.423 176.117 -0.272 0.000 1.078 303 I CA 1.304 62.252 61.300 -0.587 0.000 1.343 303 I CB -0.295 37.309 38.000 -0.661 0.000 1.046 303 I HN 0.136 nan 8.210 nan 0.000 0.405 304 I N 0.830 121.267 120.570 -0.223 0.000 2.248 304 I HA -0.289 3.889 4.170 0.014 0.000 0.248 304 I C 2.628 178.582 176.117 -0.271 0.000 1.107 304 I CA 1.707 62.841 61.300 -0.277 0.000 1.373 304 I CB -1.341 36.437 38.000 -0.370 0.000 1.055 304 I HN 0.277 nan 8.210 nan 0.000 0.418 305 R N -0.160 120.226 120.500 -0.189 0.000 2.092 305 R HA -0.098 4.250 4.340 0.014 0.000 0.231 305 R C 2.308 178.554 176.300 -0.090 0.000 1.119 305 R CA 1.792 57.816 56.100 -0.126 0.000 0.970 305 R CB -0.455 29.822 30.300 -0.039 0.000 0.864 305 R HN 0.351 nan 8.270 nan 0.000 0.440 306 T N 1.550 116.084 114.554 -0.034 0.000 2.701 306 T HA -0.065 4.293 4.350 0.014 0.000 0.263 306 T C 1.861 176.604 174.700 0.072 0.000 1.040 306 T CA 1.022 63.162 62.100 0.067 0.000 1.147 306 T CB -0.166 68.801 68.868 0.165 0.000 0.865 306 T HN 0.109 nan 8.240 nan 0.000 0.426 307 L N 0.838 122.076 121.223 0.025 0.000 2.083 307 L HA -0.091 4.257 4.340 0.014 0.000 0.209 307 L C 2.676 179.541 176.870 -0.007 0.000 1.083 307 L CA 0.909 55.776 54.840 0.043 0.000 0.752 307 L CB -0.851 41.190 42.059 -0.029 0.000 0.899 307 L HN 0.155 nan 8.230 nan 0.000 0.433 308 V N 0.241 120.105 119.914 -0.083 0.000 2.270 308 V HA -0.271 3.857 4.120 0.014 0.000 0.245 308 V C 2.435 178.493 176.094 -0.061 0.000 1.043 308 V CA 1.589 63.844 62.300 -0.076 0.000 1.014 308 V CB -0.312 31.387 31.823 -0.207 0.000 0.645 308 V HN 0.340 nan 8.190 nan 0.000 0.447 309 L N -0.232 120.895 121.223 -0.159 0.000 2.131 309 L HA -0.194 4.155 4.340 0.014 0.000 0.210 309 L C 2.300 179.016 176.870 -0.256 0.000 1.092 309 L CA 1.423 56.062 54.840 -0.334 0.000 0.759 309 L CB -0.703 40.983 42.059 -0.623 0.000 0.903 309 L HN 0.369 nan 8.230 nan 0.000 0.435 310 D N 0.120 120.527 120.400 0.011 0.000 2.144 310 D HA -0.102 4.546 4.640 0.014 0.000 0.200 310 D C 2.110 178.434 176.300 0.041 0.000 0.978 310 D CA 1.454 55.568 54.000 0.189 0.000 0.833 310 D CB 0.162 41.102 40.800 0.234 0.000 0.961 310 D HN 0.308 nan 8.370 nan 0.000 0.470 311 A N -1.118 121.687 122.820 -0.024 0.000 2.132 311 A HA 0.087 4.416 4.320 0.014 0.000 0.213 311 A C 0.042 177.356 177.584 -0.450 0.000 1.154 311 A CA 0.432 52.341 52.037 -0.213 0.000 0.753 311 A CB 0.062 18.933 19.000 -0.216 0.000 0.826 311 A HN 0.137 nan 8.150 nan 0.000 0.469 312 Y N -1.090 119.162 120.300 -0.079 0.000 2.553 312 Y HA 0.537 5.095 4.550 0.014 0.000 0.347 312 Y C 0.105 175.953 175.900 -0.086 0.000 1.019 312 Y CA -0.974 57.080 58.100 -0.076 0.000 1.032 312 Y CB 1.667 40.062 38.460 -0.108 0.000 1.284 312 Y HN -0.082 nan 8.280 nan 0.000 0.466 313 K N -0.240 120.235 120.400 0.125 0.000 2.211 313 K HA 0.411 4.739 4.320 0.014 0.000 0.237 313 K C -0.909 175.724 176.600 0.055 0.000 1.002 313 K CA -1.026 55.249 56.287 -0.021 0.000 0.885 313 K CB 1.009 33.455 32.500 -0.089 0.000 1.136 313 K HN 0.829 nan 8.250 nan 0.000 0.448 314 H N -0.718 118.363 119.070 0.018 0.000 2.776 314 H HA -0.178 4.386 4.556 0.014 0.000 0.300 314 H C -0.478 174.866 175.328 0.028 0.000 1.161 314 H CA 0.202 56.260 56.048 0.017 0.000 1.147 314 H CB -1.349 28.418 29.762 0.007 0.000 1.366 314 H HN 0.254 nan 8.280 nan 0.000 0.397 315 I N 1.293 121.893 120.570 0.050 0.000 2.428 315 I HA 0.096 4.274 4.170 0.014 0.000 0.289 315 I C 0.697 176.854 176.117 0.067 0.000 1.019 315 I CA -0.167 61.143 61.300 0.016 0.000 1.351 315 I CB 1.287 39.195 38.000 -0.153 0.000 1.412 315 I HN 0.229 nan 8.210 nan 0.000 0.513 316 D N 6.608 127.138 120.400 0.217 0.000 2.477 316 D HA 0.228 4.876 4.640 0.014 0.000 0.239 316 D C 1.177 177.552 176.300 0.125 0.000 1.102 316 D CA -0.348 53.745 54.000 0.155 0.000 0.901 316 D CB 0.623 41.533 40.800 0.184 0.000 1.026 316 D HN 0.386 nan 8.370 nan 0.000 0.515 317 L N 2.164 123.336 121.223 -0.084 0.000 2.051 317 L HA -0.229 4.120 4.340 0.014 0.000 0.214 317 L C 1.712 178.452 176.870 -0.216 0.000 1.076 317 L CA 1.657 56.341 54.840 -0.259 0.000 0.758 317 L CB -0.239 41.435 42.059 -0.643 0.000 0.890 317 L HN 0.462 nan 8.230 nan 0.000 0.433 318 D N -0.116 120.186 120.400 -0.165 0.000 2.228 318 D HA -0.205 4.443 4.640 0.014 0.000 0.203 318 D C 1.836 178.198 176.300 0.103 0.000 0.988 318 D CA 1.149 55.196 54.000 0.079 0.000 0.864 318 D CB 0.188 41.048 40.800 0.099 0.000 0.928 318 D HN 0.010 nan 8.370 nan 0.000 0.469 319 K N -0.407 120.054 120.400 0.102 0.000 2.444 319 K HA 0.129 4.457 4.320 0.014 0.000 0.193 319 K C 0.049 176.758 176.600 0.181 0.000 1.024 319 K CA -0.180 56.139 56.287 0.053 0.000 1.077 319 K CB 0.050 32.469 32.500 -0.135 0.000 0.833 319 K HN 0.227 nan 8.250 nan 0.000 0.517 320 L N 2.491 123.881 121.223 0.278 0.000 2.270 320 L HA 0.195 4.543 4.340 0.014 0.000 0.286 320 L C -0.687 176.299 176.870 0.193 0.000 1.059 320 L CA -0.225 54.792 54.840 0.295 0.000 0.839 320 L CB 0.406 42.556 42.059 0.151 0.000 1.221 320 L HN -0.227 nan 8.230 nan 0.000 0.431 321 K N 6.477 126.985 120.400 0.180 0.000 2.227 321 K HA 0.507 4.836 4.320 0.014 0.000 0.280 321 K C -0.747 175.945 176.600 0.154 0.000 1.041 321 K CA -0.163 56.207 56.287 0.138 0.000 0.905 321 K CB 1.528 34.079 32.500 0.085 0.000 1.068 321 K HN 0.549 nan 8.250 nan 0.000 0.470 322 I N 3.599 124.242 120.570 0.122 0.000 2.545 322 I HA 0.441 4.620 4.170 0.014 0.000 0.292 322 I C -0.226 175.944 176.117 0.088 0.000 1.040 322 I CA -0.692 60.674 61.300 0.110 0.000 1.068 322 I CB 1.673 39.698 38.000 0.041 0.000 1.251 322 I HN 0.322 nan 8.210 nan 0.000 0.424 323 I N 5.146 125.751 120.570 0.057 0.000 2.468 323 I HA 0.671 4.849 4.170 0.014 0.000 0.285 323 I C -0.415 175.777 176.117 0.125 0.000 1.039 323 I CA -0.468 60.885 61.300 0.089 0.000 1.074 323 I CB 1.812 39.843 38.000 0.052 0.000 1.228 323 I HN 0.637 nan 8.210 nan 0.000 0.436 324 A N 5.721 128.678 122.820 0.228 0.000 2.401 324 A HA 0.696 5.024 4.320 0.014 0.000 0.310 324 A C -1.766 176.021 177.584 0.340 0.000 1.075 324 A CA -0.470 51.742 52.037 0.292 0.000 0.746 324 A CB 1.459 20.545 19.000 0.143 0.000 1.277 324 A HN 0.724 nan 8.150 nan 0.000 0.425 325 Y N 2.084 122.521 120.300 0.229 0.000 2.681 325 Y HA 0.467 5.025 4.550 0.013 0.000 0.347 325 Y C 0.978 176.872 175.900 -0.010 0.000 1.029 325 Y CA 0.631 58.776 58.100 0.075 0.000 1.279 325 Y CB 0.597 39.029 38.460 -0.047 0.000 1.096 325 Y HN 1.637 nan 8.280 nan 0.000 0.580 326 G N 3.729 112.617 108.800 0.147 0.000 2.565 326 G HA2 -0.429 3.539 3.960 0.014 0.000 0.295 326 G HA3 -0.429 3.539 3.960 0.014 0.000 0.295 326 G C 0.812 175.616 174.900 -0.160 0.000 1.165 326 G CA 0.681 45.808 45.100 0.044 0.000 0.977 326 G HN 0.702 nan 8.290 nan 0.000 0.546 327 D N 1.168 121.358 120.400 -0.350 0.000 2.323 327 D HA 0.071 4.719 4.640 0.014 0.000 0.209 327 D C 0.539 176.720 176.300 -0.199 0.000 0.973 327 D CA 0.946 54.505 54.000 -0.736 0.000 0.874 327 D CB -0.179 40.100 40.800 -0.869 0.000 0.930 327 D HN 0.333 nan 8.370 nan 0.000 0.521 328 D N 0.768 121.143 120.400 -0.042 0.000 2.317 328 D HA 0.246 4.894 4.640 0.014 0.000 0.252 328 D C -1.039 175.416 176.300 0.258 0.000 1.174 328 D CA -0.316 53.729 54.000 0.076 0.000 0.866 328 D CB 1.451 42.282 40.800 0.052 0.000 1.127 328 D HN -0.105 nan 8.370 nan 0.000 0.467 329 V N 5.388 125.340 119.914 0.062 0.000 2.888 329 V HA 0.612 4.740 4.120 0.014 0.000 0.309 329 V C -0.938 175.071 176.094 -0.142 0.000 1.114 329 V CA -0.743 61.569 62.300 0.020 0.000 0.940 329 V CB 1.881 33.707 31.823 0.005 0.000 1.021 329 V HN 0.496 nan 8.190 nan 0.000 0.426 330 I N 4.344 124.775 120.570 -0.231 0.000 2.647 330 I HA 0.903 5.082 4.170 0.014 0.000 0.295 330 I C -1.019 175.046 176.117 -0.085 0.000 1.078 330 I CA -0.674 60.434 61.300 -0.320 0.000 1.048 330 I CB 2.054 39.675 38.000 -0.632 0.000 1.239 330 I HN 0.716 nan 8.210 nan 0.000 0.421 331 F N 2.337 122.184 119.950 -0.172 0.000 2.745 331 F HA 0.901 5.435 4.527 0.013 0.000 0.316 331 F C -0.873 174.880 175.800 -0.078 0.000 1.155 331 F CA -0.629 57.314 58.000 -0.096 0.000 0.937 331 F CB 1.324 40.309 39.000 -0.025 0.000 1.361 331 F HN 0.733 nan 8.300 nan 0.000 0.472 332 S N 0.177 115.983 115.700 0.178 0.000 2.607 332 S HA 0.778 5.257 4.470 0.014 0.000 0.273 332 S C -2.228 172.525 174.600 0.255 0.000 1.148 332 S CA -0.668 57.580 58.200 0.080 0.000 0.833 332 S CB 2.313 65.494 63.200 -0.032 0.000 1.130 332 S HN 1.252 nan 8.310 nan 0.000 0.470 333 Y N 0.508 120.821 120.300 0.021 0.000 2.553 333 Y HA 0.526 5.084 4.550 0.015 0.000 0.347 333 Y C 1.045 176.910 175.900 -0.058 0.000 1.019 333 Y CA -1.321 56.788 58.100 0.015 0.000 1.032 333 Y CB 2.066 40.546 38.460 0.034 0.000 1.284 333 Y HN 0.921 nan 8.280 nan 0.000 0.466 334 K N 1.770 121.670 120.400 -0.833 0.000 2.113 334 K HA -0.148 4.181 4.320 0.014 0.000 0.208 334 K C -0.633 175.493 176.600 -0.790 0.000 1.047 334 K CA 1.757 57.564 56.287 -0.799 0.000 0.928 334 K CB -0.080 31.842 32.500 -0.964 0.000 0.716 334 K HN 0.600 nan 8.250 nan 0.000 0.446 335 Y N -0.000 120.089 120.300 -0.351 0.000 2.631 335 Y HA 0.292 4.850 4.550 0.014 0.000 0.328 335 Y C -0.068 175.862 175.900 0.050 0.000 1.118 335 Y CA -1.115 56.943 58.100 -0.069 0.000 1.206 335 Y CB 0.773 39.232 38.460 -0.001 0.000 1.337 335 Y HN -0.265 nan 8.280 nan 0.000 0.515 336 K N 1.575 122.085 120.400 0.184 0.000 2.350 336 K HA 0.431 4.759 4.320 0.014 0.000 0.279 336 K C -1.428 175.206 176.600 0.056 0.000 1.027 336 K CA 0.029 56.370 56.287 0.091 0.000 0.969 336 K CB 0.210 32.745 32.500 0.059 0.000 0.954 336 K HN 0.598 nan 8.250 nan 0.000 0.474 337 L N 2.614 123.841 121.223 0.005 0.000 2.354 337 L HA 0.314 4.663 4.340 0.014 0.000 0.264 337 L C 0.032 176.916 176.870 0.024 0.000 1.008 337 L CA -0.993 53.792 54.840 -0.092 0.000 0.819 337 L CB 1.870 43.814 42.059 -0.191 0.000 1.339 337 L HN 0.805 nan 8.230 nan 0.000 0.420 341 A N 1.609 124.267 122.820 -0.271 0.000 1.902 341 A HA -0.018 4.310 4.320 0.014 0.000 0.217 341 A C 2.058 179.532 177.584 -0.184 0.000 1.181 341 A CA 1.456 53.377 52.037 -0.194 0.000 0.623 341 A CB -0.615 18.281 19.000 -0.173 0.000 0.818 341 A HN 0.366 nan 8.150 nan 0.000 0.443 342 I N -0.239 120.242 120.570 -0.148 0.000 2.226 342 I HA -0.289 3.889 4.170 0.014 0.000 0.245 342 I C 2.990 178.977 176.117 -0.216 0.000 1.100 342 I CA 1.005 62.233 61.300 -0.120 0.000 1.374 342 I CB -0.361 37.601 38.000 -0.062 0.000 1.057 342 I HN 0.366 nan 8.210 nan 0.000 0.413 343 A N 0.751 123.356 122.820 -0.359 0.000 1.908 343 A HA -0.226 4.102 4.320 0.014 0.000 0.218 343 A C 2.198 179.687 177.584 -0.158 0.000 1.181 343 A CA 1.622 53.455 52.037 -0.341 0.000 0.627 343 A CB -0.379 18.326 19.000 -0.491 0.000 0.818 343 A HN 0.207 nan 8.150 nan 0.000 0.445 344 K N 0.225 120.536 120.400 -0.148 0.000 2.280 344 K HA -0.075 4.253 4.320 0.014 0.000 0.202 344 K C 1.435 178.012 176.600 -0.039 0.000 1.047 344 K CA 0.879 57.124 56.287 -0.070 0.000 0.942 344 K CB -0.264 32.188 32.500 -0.079 0.000 0.739 344 K HN 0.540 nan 8.250 nan 0.000 0.457 345 E N -0.239 119.940 120.200 -0.034 0.000 2.418 345 E HA -0.040 4.318 4.350 0.014 0.000 0.197 345 E C 1.887 178.567 176.600 0.134 0.000 1.026 345 E CA 0.671 57.087 56.400 0.026 0.000 0.862 345 E CB -0.118 29.614 29.700 0.053 0.000 0.799 345 E HN 0.411 nan 8.360 nan 0.000 0.518 346 G N 0.908 109.788 108.800 0.135 0.000 2.464 346 G HA2 -0.266 3.702 3.960 0.014 0.000 0.217 346 G HA3 -0.266 3.702 3.960 0.014 0.000 0.217 346 G C 1.568 176.603 174.900 0.226 0.000 1.138 346 G CA 0.390 45.654 45.100 0.274 0.000 0.793 346 G HN 0.207 nan 8.290 nan 0.000 0.539 347 Q N 1.411 121.270 119.800 0.098 0.000 2.096 347 Q HA -0.219 4.129 4.340 0.014 0.000 0.208 347 Q C 2.415 178.417 176.000 0.004 0.000 0.993 347 Q CA 2.401 58.239 55.803 0.058 0.000 0.862 347 Q CB -0.309 28.440 28.738 0.018 0.000 0.915 347 Q HN 0.633 nan 8.270 nan 0.000 0.416 348 K N -1.521 118.807 120.400 -0.120 0.000 2.281 348 K HA -0.198 4.130 4.320 0.014 0.000 0.203 348 K C 1.084 177.493 176.600 -0.319 0.000 1.046 348 K CA 1.681 57.803 56.287 -0.275 0.000 0.938 348 K CB -0.289 31.935 32.500 -0.459 0.000 0.737 348 K HN 0.395 nan 8.250 nan 0.000 0.458 349 Y N -0.137 120.212 120.300 0.081 0.000 2.478 349 Y HA 0.241 4.800 4.550 0.014 0.000 0.261 349 Y C 1.354 177.350 175.900 0.160 0.000 1.127 349 Y CA 0.098 58.264 58.100 0.109 0.000 1.288 349 Y CB 1.209 39.852 38.460 0.306 0.000 1.084 349 Y HN 0.337 nan 8.280 nan 0.000 0.530 350 G N 0.767 109.722 108.800 0.258 0.000 2.134 350 G HA2 -0.233 3.736 3.960 0.014 0.000 0.209 350 G HA3 -0.233 3.736 3.960 0.014 0.000 0.209 350 G C -0.396 174.640 174.900 0.227 0.000 0.993 350 G CA -0.432 44.796 45.100 0.213 0.000 0.669 350 G HN 0.177 nan 8.290 nan 0.000 0.519 351 L N 1.649 123.037 121.223 0.275 0.000 2.272 351 L HA 0.531 4.879 4.340 0.014 0.000 0.289 351 L C 0.235 177.262 176.870 0.262 0.000 1.032 351 L CA -0.545 54.466 54.840 0.285 0.000 0.810 351 L CB 1.757 44.028 42.059 0.352 0.000 1.205 351 L HN 0.075 nan 8.230 nan 0.000 0.422 352 T N 4.966 119.680 114.554 0.267 0.000 2.762 352 T HA 0.497 4.855 4.350 0.014 0.000 0.303 352 T C 0.070 174.928 174.700 0.262 0.000 0.977 352 T CA -0.143 62.089 62.100 0.220 0.000 0.961 352 T CB 0.150 69.121 68.868 0.172 0.000 0.944 352 T HN 0.270 nan 8.240 nan 0.000 0.481 353 I N 4.401 125.082 120.570 0.186 0.000 2.330 353 I HA 0.346 4.524 4.170 0.014 0.000 0.289 353 I C 0.941 177.213 176.117 0.258 0.000 1.001 353 I CA -0.627 60.751 61.300 0.130 0.000 1.193 353 I CB 1.340 39.258 38.000 -0.138 0.000 1.345 353 I HN 0.596 nan 8.210 nan 0.000 0.461 354 T N 3.367 118.069 114.554 0.246 0.000 2.940 354 T HA 0.575 4.933 4.350 0.014 0.000 0.288 354 T C -2.751 171.954 174.700 0.007 0.000 1.045 354 T CA -2.563 59.612 62.100 0.125 0.000 1.018 354 T CB 1.684 70.567 68.868 0.024 0.000 1.151 354 T HN 0.111 nan 8.240 nan 0.000 0.529 355 P HA 0.296 nan 4.420 nan 0.000 0.266 355 P C -0.403 176.845 177.300 -0.085 0.000 1.193 355 P CA -0.107 62.699 63.100 -0.490 0.000 0.770 355 P CB 0.056 31.376 31.700 -0.635 0.000 0.836 356 A N 2.779 125.610 122.820 0.019 0.000 2.483 356 A HA 0.100 4.428 4.320 0.014 0.000 0.238 356 A C 0.536 178.108 177.584 -0.021 0.000 1.070 356 A CA 0.086 52.137 52.037 0.023 0.000 0.770 356 A CB -0.665 18.349 19.000 0.025 0.000 1.008 356 A HN 0.746 nan 8.150 nan 0.000 0.497 357 D N 0.688 121.078 120.400 -0.017 0.000 2.689 357 D HA -0.162 4.487 4.640 0.014 0.000 0.237 357 D C -0.052 176.226 176.300 -0.036 0.000 1.148 357 D CA 1.535 55.519 54.000 -0.027 0.000 0.656 357 D CB -1.217 39.567 40.800 -0.027 0.000 1.050 357 D HN 0.859 nan 8.370 nan 0.000 0.426 358 K N -1.454 118.924 120.400 -0.035 0.000 3.078 358 K HA -0.260 4.069 4.320 0.014 0.000 0.261 358 K C 0.472 177.035 176.600 -0.062 0.000 0.947 358 K CA 0.938 57.199 56.287 -0.043 0.000 0.702 358 K CB -1.130 31.352 32.500 -0.028 0.000 1.318 358 K HN 0.353 nan 8.250 nan 0.000 0.473 359 S N -0.704 114.944 115.700 -0.087 0.000 2.634 359 S HA 0.296 4.774 4.470 0.014 0.000 0.261 359 S C 1.429 175.953 174.600 -0.127 0.000 1.271 359 S CA -0.211 57.931 58.200 -0.096 0.000 0.985 359 S CB 1.307 64.448 63.200 -0.100 0.000 0.968 359 S HN 0.302 nan 8.310 nan 0.000 0.568 360 S N 0.935 116.571 115.700 -0.106 0.000 2.336 360 S HA 0.122 4.601 4.470 0.014 0.000 0.216 360 S C 0.287 174.796 174.600 -0.152 0.000 1.032 360 S CA 0.786 58.925 58.200 -0.102 0.000 0.973 360 S CB -0.307 62.857 63.200 -0.061 0.000 0.888 360 S HN 0.717 nan 8.310 nan 0.000 0.455 361 E N -0.870 119.242 120.200 -0.147 0.000 2.339 361 E HA 0.467 4.825 4.350 0.014 0.000 0.262 361 E C -1.304 175.176 176.600 -0.201 0.000 0.934 361 E CA -0.632 55.671 56.400 -0.161 0.000 0.802 361 E CB 0.818 30.501 29.700 -0.030 0.000 1.275 361 E HN 0.129 nan 8.360 nan 0.000 0.427 362 F N 2.175 122.126 119.950 0.002 0.000 2.651 362 F HA 0.117 4.651 4.527 0.011 0.000 0.347 362 F C 0.569 176.366 175.800 -0.006 0.000 1.284 362 F CA -0.260 57.740 58.000 0.000 0.000 1.175 362 F CB -0.263 38.738 39.000 0.001 0.000 1.542 362 F HN 0.069 nan 8.300 nan 0.000 0.661 363 K N 1.039 121.498 120.400 0.098 0.000 2.098 363 K HA 0.371 4.699 4.320 0.014 0.000 0.257 363 K C -0.163 176.463 176.600 0.043 0.000 0.999 363 K CA -0.877 55.443 56.287 0.056 0.000 0.924 363 K CB 1.195 33.703 32.500 0.013 0.000 1.028 363 K HN 0.322 nan 8.250 nan 0.000 0.466 364 E N 1.133 121.344 120.200 0.018 0.000 2.415 364 E HA 0.085 4.443 4.350 0.014 0.000 0.262 364 E C -0.511 176.064 176.600 -0.041 0.000 1.038 364 E CA -0.056 56.336 56.400 -0.013 0.000 0.921 364 E CB 0.590 30.281 29.700 -0.016 0.000 0.950 364 E HN 0.332 nan 8.360 nan 0.000 0.438 365 L N 2.165 123.337 121.223 -0.085 0.000 2.301 365 L HA 0.508 4.856 4.340 0.014 0.000 0.264 365 L C -0.355 176.410 176.870 -0.174 0.000 1.016 365 L CA -0.857 53.908 54.840 -0.125 0.000 0.821 365 L CB 1.752 43.715 42.059 -0.160 0.000 1.346 365 L HN 0.641 nan 8.230 nan 0.000 0.429 366 D N -1.056 119.231 120.400 -0.189 0.000 2.596 366 D HA 0.108 4.756 4.640 0.014 0.000 0.262 366 D C -0.010 176.131 176.300 -0.265 0.000 1.210 366 D CA -0.593 53.281 54.000 -0.210 0.000 0.873 366 D CB 1.018 41.773 40.800 -0.075 0.000 1.408 366 D HN 0.416 nan 8.370 nan 0.000 0.441 367 Y N 0.180 120.358 120.300 -0.203 0.000 2.651 367 Y HA 0.033 4.592 4.550 0.015 0.000 0.293 367 Y C 2.407 178.255 175.900 -0.086 0.000 1.151 367 Y CA 1.424 59.359 58.100 -0.274 0.000 1.362 367 Y CB -0.088 38.192 38.460 -0.300 0.000 0.973 367 Y HN 0.651 nan 8.280 nan 0.000 0.561 368 G N 0.278 109.115 108.800 0.062 0.000 2.430 368 G HA2 -0.212 3.757 3.960 0.014 0.000 0.216 368 G HA3 -0.212 3.757 3.960 0.014 0.000 0.216 368 G C 1.281 176.219 174.900 0.063 0.000 1.146 368 G CA 0.963 46.109 45.100 0.078 0.000 0.793 368 G HN 0.505 nan 8.290 nan 0.000 0.537 369 N N -0.792 117.916 118.700 0.014 0.000 2.193 369 N HA 0.119 4.868 4.740 0.014 0.000 0.210 369 N C 0.442 175.958 175.510 0.011 0.000 1.215 369 N CA -0.302 52.757 53.050 0.015 0.000 0.901 369 N CB 0.174 38.655 38.487 -0.010 0.000 1.060 369 N HN 0.121 nan 8.380 nan 0.000 0.508 370 V N 1.779 121.666 119.914 -0.045 0.000 2.963 370 V HA 0.401 4.530 4.120 0.014 0.000 0.306 370 V C 0.177 176.356 176.094 0.141 0.000 1.077 370 V CA 0.444 62.704 62.300 -0.067 0.000 1.124 370 V CB 0.922 32.557 31.823 -0.314 0.000 0.987 370 V HN 0.650 nan 8.190 nan 0.000 0.487 371 T N 3.587 118.241 114.554 0.168 0.000 2.906 371 T HA 0.718 5.077 4.350 0.014 0.000 0.295 371 T C -1.181 173.767 174.700 0.413 0.000 1.075 371 T CA -0.618 61.672 62.100 0.318 0.000 1.005 371 T CB 1.763 70.726 68.868 0.158 0.000 1.136 371 T HN 0.787 nan 8.240 nan 0.000 0.498 372 F N 2.847 122.971 119.950 0.290 0.000 2.635 372 F HA 0.501 5.036 4.527 0.013 0.000 0.314 372 F C -0.327 175.669 175.800 0.325 0.000 1.119 372 F CA -2.050 56.098 58.000 0.246 0.000 1.000 372 F CB 1.024 40.160 39.000 0.228 0.000 1.278 372 F HN 0.843 nan 8.300 nan 0.000 0.446 373 L N 5.694 126.727 121.223 -0.318 0.000 3.678 373 L HA -0.345 4.004 4.340 0.014 0.000 0.425 373 L C 0.638 177.442 176.870 -0.110 0.000 1.240 373 L CA 0.934 55.573 54.840 -0.335 0.000 0.876 373 L CB -1.628 40.194 42.059 -0.395 0.000 1.766 373 L HN 0.871 nan 8.230 nan 0.000 0.917 374 K N -1.939 118.425 120.400 -0.059 0.000 3.016 374 K HA -0.205 4.124 4.320 0.014 0.000 0.262 374 K C 0.233 176.758 176.600 -0.124 0.000 1.043 374 K CA 1.386 57.613 56.287 -0.100 0.000 0.761 374 K CB -0.757 31.652 32.500 -0.150 0.000 1.230 374 K HN 0.566 nan 8.250 nan 0.000 0.485 375 R N -0.640 119.884 120.500 0.039 0.000 2.628 375 R HA 0.484 4.832 4.340 0.014 0.000 0.288 375 R C 0.507 176.922 176.300 0.192 0.000 0.980 375 R CA -0.336 55.782 56.100 0.029 0.000 0.891 375 R CB 1.975 32.208 30.300 -0.113 0.000 1.188 375 R HN 0.171 nan 8.270 nan 0.000 0.450 376 G N 1.164 110.034 108.800 0.117 0.000 2.532 376 G HA2 0.555 4.523 3.960 0.014 0.000 0.291 376 G HA3 0.555 4.523 3.960 0.014 0.000 0.291 376 G C -1.107 173.978 174.900 0.308 0.000 1.349 376 G CA -0.311 44.959 45.100 0.283 0.000 1.038 376 G HN 0.301 nan 8.290 nan 0.000 0.518 377 F N -0.801 119.317 119.950 0.280 0.000 2.540 377 F HA 0.647 5.182 4.527 0.013 0.000 0.317 377 F C 0.376 176.300 175.800 0.208 0.000 1.104 377 F CA -0.801 57.394 58.000 0.326 0.000 0.913 377 F CB 2.472 41.648 39.000 0.294 0.000 1.170 377 F HN 0.335 nan 8.300 nan 0.000 0.450 378 R N 3.176 123.895 120.500 0.365 0.000 2.508 378 R HA 0.291 4.640 4.340 0.014 0.000 0.283 378 R C -1.337 175.129 176.300 0.275 0.000 1.120 378 R CA -0.599 55.647 56.100 0.244 0.000 0.958 378 R CB 1.553 31.931 30.300 0.129 0.000 1.215 378 R HN 0.838 nan 8.270 nan 0.000 0.427 379 Q N 1.933 121.867 119.800 0.222 0.000 2.349 379 Q HA -0.044 4.304 4.340 0.014 0.000 0.287 379 Q C -0.477 175.689 176.000 0.276 0.000 1.044 379 Q CA 0.542 56.473 55.803 0.213 0.000 0.918 379 Q CB 0.700 29.515 28.738 0.129 0.000 1.242 379 Q HN 0.469 nan 8.270 nan 0.000 0.405 380 D N 0.881 121.486 120.400 0.343 0.000 2.341 380 D HA -0.041 4.607 4.640 0.014 0.000 0.245 380 D C 0.289 176.726 176.300 0.228 0.000 1.106 380 D CA -0.062 54.214 54.000 0.461 0.000 0.905 380 D CB 0.831 41.957 40.800 0.544 0.000 1.202 380 D HN 0.375 nan 8.370 nan 0.000 0.426 381 D N 2.455 122.984 120.400 0.216 0.000 2.077 381 D HA -0.171 4.478 4.640 0.014 0.000 0.193 381 D C 1.522 177.824 176.300 0.004 0.000 0.989 381 D CA 1.135 55.196 54.000 0.100 0.000 0.831 381 D CB -0.024 40.841 40.800 0.109 0.000 0.979 381 D HN 0.403 nan 8.370 nan 0.000 0.449 382 K N -0.242 120.135 120.400 -0.038 0.000 2.026 382 K HA -0.132 4.196 4.320 0.014 0.000 0.208 382 K C 0.103 176.318 176.600 -0.641 0.000 1.048 382 K CA 1.025 57.087 56.287 -0.377 0.000 0.929 382 K CB -0.039 32.136 32.500 -0.543 0.000 0.713 382 K HN 0.144 nan 8.250 nan 0.000 0.439 383 Y N 0.612 120.791 120.300 -0.201 0.000 2.388 383 Y HA 0.275 4.834 4.550 0.014 0.000 0.328 383 Y C 0.349 175.915 175.900 -0.557 0.000 0.963 383 Y CA -1.102 56.630 58.100 -0.613 0.000 1.240 383 Y CB 1.741 39.506 38.460 -1.158 0.000 1.118 383 Y HN -0.189 nan 8.280 nan 0.000 0.484 384 K N 2.171 122.436 120.400 -0.225 0.000 2.360 384 K HA -0.108 4.220 4.320 0.014 0.000 0.201 384 K C 1.226 177.805 176.600 -0.036 0.000 1.046 384 K CA 1.019 57.269 56.287 -0.062 0.000 0.945 384 K CB -0.312 32.205 32.500 0.029 0.000 0.750 384 K HN 0.792 nan 8.250 nan 0.000 0.464 385 F N -0.040 119.930 119.950 0.034 0.000 2.615 385 F HA 0.182 4.718 4.527 0.014 0.000 0.297 385 F C 0.657 176.411 175.800 -0.077 0.000 1.124 385 F CA -0.401 57.575 58.000 -0.039 0.000 1.451 385 F CB -0.669 38.282 39.000 -0.083 0.000 1.103 385 F HN -0.258 nan 8.300 nan 0.000 0.569 386 L N 2.899 123.962 121.223 -0.267 0.000 2.292 386 L HA 0.325 4.674 4.340 0.014 0.000 0.284 386 L C -0.243 176.715 176.870 0.147 0.000 1.065 386 L CA -0.697 54.023 54.840 -0.200 0.000 0.806 386 L CB 1.255 43.010 42.059 -0.507 0.000 1.175 386 L HN -0.027 nan 8.230 nan 0.000 0.431 387 I N 2.843 123.593 120.570 0.300 0.000 2.330 387 I HA 0.250 4.428 4.170 0.014 0.000 0.289 387 I C 0.308 176.694 176.117 0.448 0.000 1.001 387 I CA -0.446 61.093 61.300 0.399 0.000 1.193 387 I CB 0.908 39.166 38.000 0.430 0.000 1.345 387 I HN 0.474 nan 8.210 nan 0.000 0.461 388 H N 7.261 126.506 119.070 0.292 0.000 2.722 388 H HA 0.217 4.782 4.556 0.014 0.000 0.328 388 H C -2.159 173.038 175.328 -0.218 0.000 1.067 388 H CA -1.296 54.703 56.048 -0.081 0.000 1.447 388 H CB 1.067 30.697 29.762 -0.219 0.000 1.469 388 H HN 0.183 nan 8.280 nan 0.000 0.544 389 P HA 0.063 nan 4.420 nan 0.000 0.291 389 P C -0.384 176.554 177.300 -0.604 0.000 1.340 389 P CA -0.453 62.060 63.100 -0.979 0.000 0.799 389 P CB 0.464 31.266 31.700 -1.498 0.000 0.917 390 T N 1.176 115.557 114.554 -0.288 0.000 2.806 390 T HA 0.529 4.888 4.350 0.014 0.000 0.290 390 T C -0.535 174.100 174.700 -0.109 0.000 0.966 390 T CA -0.563 61.435 62.100 -0.170 0.000 1.060 390 T CB 0.274 69.094 68.868 -0.079 0.000 0.927 390 T HN 0.055 nan 8.240 nan 0.000 0.485 391 F N 3.965 123.766 119.950 -0.248 0.000 2.450 391 F HA 0.524 5.060 4.527 0.014 0.000 0.332 391 F C -2.437 173.246 175.800 -0.194 0.000 1.093 391 F CA -2.706 55.165 58.000 -0.215 0.000 1.003 391 F CB 1.588 40.451 39.000 -0.228 0.000 1.151 391 F HN 0.404 nan 8.300 nan 0.000 0.474 392 P HA -0.049 nan 4.420 nan 0.000 0.261 392 P C 0.885 178.016 177.300 -0.281 0.000 1.203 392 P CA 0.208 63.075 63.100 -0.389 0.000 0.767 392 P CB 0.529 31.954 31.700 -0.457 0.000 0.785 393 V N 2.071 121.807 119.914 -0.297 0.000 2.469 393 V HA -0.283 3.845 4.120 0.014 0.000 0.251 393 V C 1.566 177.264 176.094 -0.660 0.000 1.064 393 V CA 1.775 63.776 62.300 -0.498 0.000 1.066 393 V CB -1.185 30.316 31.823 -0.537 0.000 0.667 393 V HN 0.271 nan 8.190 nan 0.000 0.461 394 E N 0.614 120.587 120.200 -0.379 0.000 2.077 394 E HA -0.144 4.215 4.350 0.014 0.000 0.193 394 E C 2.264 178.821 176.600 -0.072 0.000 0.989 394 E CA 1.498 57.791 56.400 -0.178 0.000 0.800 394 E CB -0.393 29.265 29.700 -0.070 0.000 0.746 394 E HN 0.638 nan 8.360 nan 0.000 0.452 395 E N 0.200 120.339 120.200 -0.103 0.000 2.106 395 E HA -0.104 4.254 4.350 0.014 0.000 0.192 395 E C 2.174 178.844 176.600 0.117 0.000 0.984 395 E CA 0.674 57.083 56.400 0.016 0.000 0.806 395 E CB -0.177 29.484 29.700 -0.064 0.000 0.750 395 E HN 0.366 nan 8.360 nan 0.000 0.458 396 I N -0.057 120.540 120.570 0.045 0.000 2.252 396 I HA -0.259 3.919 4.170 0.014 0.000 0.245 396 I C 2.227 178.368 176.117 0.040 0.000 1.102 396 I CA 0.987 62.281 61.300 -0.010 0.000 1.385 396 I CB -0.343 37.523 38.000 -0.223 0.000 1.064 396 I HN 0.135 nan 8.210 nan 0.000 0.414 397 Y N 0.821 121.079 120.300 -0.069 0.000 2.181 397 Y HA -0.226 4.332 4.550 0.014 0.000 0.288 397 Y C 2.769 178.661 175.900 -0.014 0.000 1.146 397 Y CA 0.277 58.326 58.100 -0.086 0.000 1.164 397 Y CB -0.131 38.377 38.460 0.081 0.000 0.982 397 Y HN 0.164 nan 8.280 nan 0.000 0.515 398 E N 0.025 120.368 120.200 0.237 0.000 2.058 398 E HA -0.220 4.139 4.350 0.014 0.000 0.194 398 E C 2.335 179.109 176.600 0.290 0.000 0.997 398 E CA 1.330 57.875 56.400 0.242 0.000 0.801 398 E CB -0.442 29.370 29.700 0.186 0.000 0.746 398 E HN 0.260 nan 8.360 nan 0.000 0.450 399 S N 0.958 116.796 115.700 0.231 0.000 2.356 399 S HA -0.137 4.341 4.470 0.014 0.000 0.223 399 S C 2.091 176.862 174.600 0.285 0.000 1.032 399 S CA 0.886 59.260 58.200 0.289 0.000 1.005 399 S CB -0.260 63.102 63.200 0.269 0.000 0.867 399 S HN 0.282 nan 8.310 nan 0.000 0.449 400 I N 0.963 121.552 120.570 0.031 0.000 2.700 400 I HA -0.090 4.088 4.170 0.014 0.000 0.261 400 I C 2.175 178.350 176.117 0.097 0.000 1.219 400 I CA 0.887 62.094 61.300 -0.155 0.000 1.463 400 I CB -0.088 37.641 38.000 -0.452 0.000 1.092 400 I HN 0.289 nan 8.210 nan 0.000 0.452 401 R N -0.578 120.037 120.500 0.191 0.000 2.276 401 R HA -0.042 4.306 4.340 0.014 0.000 0.203 401 R C -0.498 175.833 176.300 0.052 0.000 1.017 401 R CA 0.631 56.830 56.100 0.165 0.000 1.010 401 R CB -0.000 30.338 30.300 0.063 0.000 0.900 401 R HN 0.244 nan 8.270 nan 0.000 0.469 402 W N -1.178 120.289 121.300 0.280 0.000 2.882 402 W HA 0.458 5.127 4.660 0.015 0.000 0.345 402 W C -0.215 176.460 176.519 0.259 0.000 1.125 402 W CA -0.683 56.806 57.345 0.240 0.000 1.167 402 W CB 1.584 31.163 29.460 0.199 0.000 1.431 402 W HN -0.393 nan 8.180 nan 0.000 0.543 403 T N 0.352 115.162 114.554 0.426 0.000 2.982 403 T HA 0.284 4.642 4.350 0.014 0.000 0.321 403 T C 0.041 174.859 174.700 0.198 0.000 1.229 403 T CA -0.601 61.679 62.100 0.300 0.000 1.044 403 T CB 1.448 70.474 68.868 0.263 0.000 1.184 403 T HN 0.541 nan 8.240 nan 0.000 0.477 404 K N 1.463 121.933 120.400 0.115 0.000 2.334 404 K HA 0.201 4.529 4.320 0.014 0.000 0.195 404 K C 0.120 176.756 176.600 0.059 0.000 1.045 404 K CA 0.379 56.711 56.287 0.074 0.000 1.004 404 K CB 0.296 32.812 32.500 0.027 0.000 0.837 404 K HN 0.554 nan 8.250 nan 0.000 0.510 405 K N -0.366 120.072 120.400 0.064 0.000 2.740 405 K HA 0.259 4.588 4.320 0.014 0.000 0.246 405 K C -2.915 173.730 176.600 0.074 0.000 1.021 405 K CA -1.521 54.798 56.287 0.055 0.000 1.021 405 K CB 1.798 34.319 32.500 0.035 0.000 1.233 405 K HN -0.289 nan 8.250 nan 0.000 0.497 406 P HA -0.280 nan 4.420 nan 0.000 0.216 406 P C 1.177 178.514 177.300 0.062 0.000 1.154 406 P CA 1.620 64.759 63.100 0.064 0.000 0.865 406 P CB 0.180 31.901 31.700 0.035 0.000 0.789 407 S N -2.378 113.352 115.700 0.050 0.000 2.720 407 S HA 0.013 4.491 4.470 0.014 0.000 0.222 407 S C 0.798 175.434 174.600 0.060 0.000 0.958 407 S CA 0.116 58.344 58.200 0.047 0.000 0.943 407 S CB -0.642 62.578 63.200 0.034 0.000 0.779 407 S HN 0.041 nan 8.310 nan 0.000 0.526 411 E N 0.093 120.378 120.200 0.142 0.000 2.051 411 E HA -0.120 4.238 4.350 0.014 0.000 0.192 411 E C 1.534 178.243 176.600 0.182 0.000 0.991 411 E CA 1.669 58.151 56.400 0.136 0.000 0.799 411 E CB -0.316 29.441 29.700 0.095 0.000 0.748 411 E HN 0.588 nan 8.360 nan 0.000 0.449 412 H N -0.231 118.885 119.070 0.076 0.000 2.290 412 H HA -0.124 4.440 4.556 0.014 0.000 0.298 412 H C 1.932 177.304 175.328 0.073 0.000 1.087 412 H CA 1.406 57.498 56.048 0.072 0.000 1.291 412 H CB 0.131 29.948 29.762 0.092 0.000 1.369 412 H HN 0.013 nan 8.280 nan 0.000 0.492 413 V N 1.187 121.181 119.914 0.133 0.000 2.255 413 V HA -0.304 3.824 4.120 0.014 0.000 0.247 413 V C 2.755 178.903 176.094 0.091 0.000 1.051 413 V CA 1.875 64.183 62.300 0.013 0.000 1.018 413 V CB -0.629 31.172 31.823 -0.038 0.000 0.641 413 V HN 0.413 nan 8.190 nan 0.000 0.445 414 L N -0.245 121.053 121.223 0.126 0.000 2.013 414 L HA -0.239 4.109 4.340 0.014 0.000 0.212 414 L C 2.666 179.686 176.870 0.250 0.000 1.073 414 L CA 1.946 56.889 54.840 0.172 0.000 0.753 414 L CB -0.698 41.492 42.059 0.218 0.000 0.890 414 L HN 0.323 nan 8.230 nan 0.000 0.432 415 S N -0.020 115.803 115.700 0.205 0.000 2.365 415 S HA -0.191 4.288 4.470 0.014 0.000 0.225 415 S C 1.934 176.601 174.600 0.112 0.000 1.039 415 S CA 1.412 59.707 58.200 0.158 0.000 1.033 415 S CB -0.386 62.877 63.200 0.105 0.000 0.887 415 S HN 0.294 nan 8.310 nan 0.000 0.447 416 L N 0.682 121.964 121.223 0.098 0.000 2.017 416 L HA -0.177 4.171 4.340 0.014 0.000 0.208 416 L C 2.659 179.556 176.870 0.045 0.000 1.073 416 L CA 0.981 55.831 54.840 0.017 0.000 0.745 416 L CB -0.938 41.151 42.059 0.049 0.000 0.894 416 L HN 0.422 nan 8.230 nan 0.000 0.432 417 C N -0.976 118.432 119.300 0.181 0.000 2.413 417 C HA -0.188 4.280 4.460 0.014 0.000 0.276 417 C C 2.741 177.819 174.990 0.146 0.000 1.248 417 C CA 0.429 59.613 59.018 0.276 0.000 1.742 417 C CB -1.297 26.577 27.740 0.223 0.000 2.017 417 C HN 0.492 nan 8.230 nan 0.000 0.481 418 H N 0.223 119.382 119.070 0.148 0.000 2.457 418 H HA 0.094 4.659 4.556 0.014 0.000 0.294 418 H C 1.207 176.616 175.328 0.135 0.000 1.064 418 H CA 0.792 56.949 56.048 0.181 0.000 1.330 418 H CB -0.191 29.622 29.762 0.084 0.000 1.395 418 H HN 0.438 nan 8.280 nan 0.000 0.541 422 H N 2.299 120.605 119.070 -1.273 0.000 2.543 422 H HA 0.066 4.630 4.556 0.014 0.000 0.286 422 H C 1.109 176.007 175.328 -0.718 0.000 1.037 422 H CA 1.417 56.689 56.048 -1.292 0.000 1.250 422 H CB -0.125 29.036 29.762 -1.002 0.000 1.373 422 H HN 0.243 nan 8.280 nan 0.000 0.580 423 N N 0.185 118.690 118.700 -0.324 0.000 2.398 423 N HA 0.083 4.831 4.740 0.014 0.000 0.188 423 N C 0.663 176.082 175.510 -0.152 0.000 1.122 423 N CA 0.738 53.668 53.050 -0.200 0.000 0.866 423 N CB 1.307 39.713 38.487 -0.135 0.000 0.970 423 N HN 0.368 nan 8.380 nan 0.000 0.462 424 G N 0.681 109.402 108.800 -0.131 0.000 2.525 424 G HA2 -0.108 3.860 3.960 0.014 0.000 0.685 424 G HA3 -0.108 3.860 3.960 0.014 0.000 0.685 424 G C -2.476 172.380 174.900 -0.074 0.000 1.285 424 G CA -0.927 44.126 45.100 -0.079 0.000 0.849 424 G HN -0.158 nan 8.290 nan 0.000 0.653 425 P HA -0.119 nan 4.420 nan 0.000 0.215 425 P C 1.903 179.089 177.300 -0.189 0.000 1.157 425 P CA 2.126 64.849 63.100 -0.629 0.000 0.874 425 P CB 0.166 31.478 31.700 -0.647 0.000 0.790 426 E N 0.495 120.625 120.200 -0.116 0.000 2.051 426 E HA -0.170 4.188 4.350 0.014 0.000 0.192 426 E C 2.087 178.698 176.600 0.020 0.000 0.991 426 E CA 1.524 57.900 56.400 -0.041 0.000 0.799 426 E CB -1.650 28.028 29.700 -0.035 0.000 0.748 426 E HN 0.276 nan 8.360 nan 0.000 0.449 427 I N -0.070 120.521 120.570 0.036 0.000 2.226 427 I HA -0.261 3.918 4.170 0.014 0.000 0.245 427 I C 2.683 178.898 176.117 0.164 0.000 1.100 427 I CA 1.543 62.894 61.300 0.084 0.000 1.374 427 I CB -0.476 37.547 38.000 0.039 0.000 1.057 427 I HN -0.000 nan 8.210 nan 0.000 0.413 428 Y N 1.862 122.203 120.300 0.069 0.000 2.181 428 Y HA -0.298 4.260 4.550 0.014 0.000 0.288 428 Y C 2.632 178.639 175.900 0.178 0.000 1.146 428 Y CA 1.871 60.072 58.100 0.168 0.000 1.164 428 Y CB -0.253 38.348 38.460 0.235 0.000 0.982 428 Y HN 0.008 nan 8.280 nan 0.000 0.515 429 K N -0.030 120.429 120.400 0.098 0.000 2.057 429 K HA -0.241 4.088 4.320 0.014 0.000 0.207 429 K C 1.887 178.479 176.600 -0.013 0.000 1.049 429 K CA 2.012 58.305 56.287 0.010 0.000 0.931 429 K CB -0.404 32.103 32.500 0.012 0.000 0.714 429 K HN 0.382 nan 8.250 nan 0.000 0.440 430 D N -0.545 119.880 120.400 0.042 0.000 2.144 430 D HA -0.186 4.462 4.640 0.014 0.000 0.200 430 D C 1.699 178.054 176.300 0.092 0.000 0.978 430 D CA 0.856 54.887 54.000 0.051 0.000 0.833 430 D CB -0.112 40.742 40.800 0.091 0.000 0.961 430 D HN 0.243 nan 8.370 nan 0.000 0.470 431 F N 1.535 121.469 119.950 -0.027 0.000 2.102 431 F HA -0.052 4.483 4.527 0.014 0.000 0.298 431 F C 2.077 177.803 175.800 -0.125 0.000 1.105 431 F CA 1.554 59.557 58.000 0.003 0.000 1.239 431 F CB -0.407 38.556 39.000 -0.062 0.000 0.991 431 F HN -0.003 nan 8.300 nan 0.000 0.474 432 E N -0.747 119.287 120.200 -0.277 0.000 2.085 432 E HA -0.205 4.153 4.350 0.014 0.000 0.194 432 E C 2.121 178.572 176.600 -0.249 0.000 0.994 432 E CA 1.932 58.119 56.400 -0.356 0.000 0.801 432 E CB -0.468 29.063 29.700 -0.282 0.000 0.743 432 E HN 0.367 nan 8.360 nan 0.000 0.453 433 T N 1.352 115.807 114.554 -0.166 0.000 2.652 433 T HA -0.171 4.187 4.350 0.014 0.000 0.267 433 T C 1.732 176.329 174.700 -0.171 0.000 1.039 433 T CA 1.358 63.377 62.100 -0.135 0.000 1.153 433 T CB -0.149 68.660 68.868 -0.099 0.000 0.863 433 T HN 0.115 nan 8.240 nan 0.000 0.428 434 K N 0.490 120.756 120.400 -0.223 0.000 2.063 434 K HA -0.024 4.304 4.320 0.014 0.000 0.208 434 K C 2.250 178.699 176.600 -0.253 0.000 1.048 434 K CA 1.205 57.285 56.287 -0.345 0.000 0.928 434 K CB -0.375 31.724 32.500 -0.669 0.000 0.713 434 K HN 0.355 nan 8.250 nan 0.000 0.442 435 I N 0.666 121.082 120.570 -0.257 0.000 2.179 435 I HA -0.249 3.929 4.170 0.014 0.000 0.242 435 I C 1.996 178.097 176.117 -0.026 0.000 1.088 435 I CA 1.265 62.424 61.300 -0.234 0.000 1.357 435 I CB -0.162 37.520 38.000 -0.530 0.000 1.051 435 I HN 0.075 nan 8.210 nan 0.000 0.409 436 R N 0.627 121.071 120.500 -0.094 0.000 2.328 436 R HA -0.025 4.323 4.340 0.014 0.000 0.200 436 R C 2.127 178.408 176.300 -0.032 0.000 0.983 436 R CA 0.759 56.832 56.100 -0.044 0.000 1.062 436 R CB -0.151 30.108 30.300 -0.068 0.000 0.956 436 R HN 0.427 nan 8.270 nan 0.000 0.479 437 S N -0.724 114.954 115.700 -0.037 0.000 2.489 437 S HA -0.007 4.472 4.470 0.014 0.000 0.228 437 S C 0.839 175.424 174.600 -0.025 0.000 0.995 437 S CA -0.111 58.060 58.200 -0.048 0.000 0.934 437 S CB 0.050 63.196 63.200 -0.091 0.000 0.771 437 S HN 0.041 nan 8.310 nan 0.000 0.522 438 V N 0.128 120.048 119.914 0.010 0.000 2.735 438 V HA 0.655 4.784 4.120 0.014 0.000 0.310 438 V C 1.382 177.474 176.094 -0.003 0.000 1.061 438 V CA -0.456 61.838 62.300 -0.010 0.000 0.913 438 V CB 1.086 32.885 31.823 -0.040 0.000 1.005 438 V HN 0.255 nan 8.190 nan 0.000 0.428 439 S N 3.103 118.790 115.700 -0.022 0.000 2.381 439 S HA -0.272 4.207 4.470 0.014 0.000 0.230 439 S C 1.923 176.519 174.600 -0.007 0.000 1.052 439 S CA 2.089 60.280 58.200 -0.015 0.000 1.068 439 S CB -0.813 62.373 63.200 -0.024 0.000 0.918 439 S HN 1.761 nan 8.310 nan 0.000 0.448 440 A N 1.631 124.430 122.820 -0.035 0.000 1.940 440 A HA 0.184 4.513 4.320 0.014 0.000 0.219 440 A C 2.400 180.019 177.584 0.059 0.000 1.176 440 A CA 1.659 53.677 52.037 -0.031 0.000 0.631 440 A CB -1.640 17.280 19.000 -0.133 0.000 0.814 440 A HN 0.768 nan 8.150 nan 0.000 0.446 441 G N -1.564 107.316 108.800 0.134 0.000 2.623 441 G HA2 -0.053 3.915 3.960 0.014 0.000 0.214 441 G HA3 -0.053 3.915 3.960 0.014 0.000 0.214 441 G C 1.650 176.611 174.900 0.100 0.000 1.138 441 G CA 0.551 45.810 45.100 0.265 0.000 0.794 441 G HN 0.510 nan 8.290 nan 0.000 0.535 442 R N 0.069 120.604 120.500 0.058 0.000 2.119 442 R HA 0.152 4.500 4.340 0.014 0.000 0.222 442 R C 2.743 179.065 176.300 0.037 0.000 1.088 442 R CA 0.855 56.972 56.100 0.028 0.000 0.984 442 R CB -0.068 30.240 30.300 0.013 0.000 0.884 442 R HN 0.291 nan 8.270 nan 0.000 0.447 443 A N 0.641 123.488 122.820 0.045 0.000 2.168 443 A HA 0.056 4.384 4.320 0.014 0.000 0.215 443 A C 0.766 178.393 177.584 0.073 0.000 1.152 443 A CA 0.415 52.482 52.037 0.050 0.000 0.716 443 A CB -0.162 18.862 19.000 0.040 0.000 0.794 443 A HN 0.113 nan 8.150 nan 0.000 0.465 444 L N -0.965 120.305 121.223 0.079 0.000 2.395 444 L HA 0.267 4.615 4.340 0.014 0.000 0.269 444 L C 0.132 177.065 176.870 0.105 0.000 1.133 444 L CA -0.816 54.080 54.840 0.095 0.000 0.812 444 L CB 0.491 42.598 42.059 0.081 0.000 1.125 444 L HN 0.410 nan 8.230 nan 0.000 0.452 445 Y N 3.456 123.771 120.300 0.024 0.000 2.336 445 Y HA 0.504 5.063 4.550 0.014 0.000 0.335 445 Y C -0.462 175.447 175.900 0.016 0.000 1.046 445 Y CA -0.669 57.443 58.100 0.019 0.000 1.198 445 Y CB 0.496 38.971 38.460 0.025 0.000 1.182 445 Y HN 0.296 nan 8.280 nan 0.000 0.502 446 I N 9.460 129.626 120.570 -0.673 0.000 2.410 446 I HA 0.336 4.514 4.170 0.014 0.000 0.286 446 I C -2.404 173.254 176.117 -0.765 0.000 1.009 446 I CA -2.347 58.603 61.300 -0.584 0.000 1.111 446 I CB 1.734 39.560 38.000 -0.290 0.000 1.262 446 I HN 0.535 nan 8.210 nan 0.000 0.443 447 P HA 0.152 nan 4.420 nan 0.000 0.267 447 P C -2.457 174.768 177.300 -0.124 0.000 1.209 447 P CA -0.879 61.981 63.100 -0.400 0.000 0.763 447 P CB -0.136 31.386 31.700 -0.297 0.000 0.816 448 P HA -0.018 nan 4.420 nan 0.000 0.269 448 P C 0.459 177.723 177.300 -0.060 0.000 1.209 448 P CA -0.053 63.072 63.100 0.042 0.000 0.776 448 P CB 0.322 32.043 31.700 0.035 0.000 0.876 449 Y N 2.267 122.534 120.300 -0.056 0.000 2.207 449 Y HA -0.279 4.279 4.550 0.014 0.000 0.287 449 Y C 1.785 177.520 175.900 -0.276 0.000 1.156 449 Y CA 1.903 59.847 58.100 -0.261 0.000 1.182 449 Y CB -0.184 38.257 38.460 -0.031 0.000 0.979 449 Y HN 0.388 nan 8.280 nan 0.000 0.521 450 E N -0.164 120.009 120.200 -0.045 0.000 2.106 450 E HA -0.179 4.179 4.350 0.014 0.000 0.192 450 E C 1.948 178.444 176.600 -0.173 0.000 0.984 450 E CA 1.230 57.593 56.400 -0.063 0.000 0.806 450 E CB -0.484 29.238 29.700 0.036 0.000 0.750 450 E HN 0.435 nan 8.360 nan 0.000 0.458 451 L N 0.378 121.493 121.223 -0.180 0.000 2.056 451 L HA -0.091 4.257 4.340 0.014 0.000 0.207 451 L C 1.831 178.509 176.870 -0.321 0.000 1.078 451 L CA 1.577 56.327 54.840 -0.150 0.000 0.749 451 L CB -0.364 41.645 42.059 -0.083 0.000 0.901 451 L HN 0.135 nan 8.230 nan 0.000 0.433 452 L N -0.696 120.123 121.223 -0.672 0.000 2.046 452 L HA -0.180 4.168 4.340 0.014 0.000 0.208 452 L C 2.802 178.862 176.870 -1.350 0.000 1.077 452 L CA 1.563 55.707 54.840 -1.159 0.000 0.747 452 L CB -0.599 40.271 42.059 -1.982 0.000 0.896 452 L HN 0.293 nan 8.230 nan 0.000 0.432 453 R N -0.624 119.090 120.500 -1.310 0.000 2.073 453 R HA -0.243 4.105 4.340 0.014 0.000 0.234 453 R C 2.477 178.508 176.300 -0.449 0.000 1.134 453 R CA 1.873 57.449 56.100 -0.873 0.000 0.952 453 R CB -0.315 29.640 30.300 -0.576 0.000 0.850 453 R HN 0.367 nan 8.270 nan 0.000 0.433 454 H N 0.611 119.494 119.070 -0.312 0.000 2.319 454 H HA -0.089 4.475 4.556 0.014 0.000 0.299 454 H C 1.551 176.865 175.328 -0.022 0.000 1.092 454 H CA 2.358 58.363 56.048 -0.071 0.000 1.302 454 H CB 0.001 29.743 29.762 -0.033 0.000 1.373 454 H HN 0.381 nan 8.280 nan 0.000 0.497 455 E N -1.173 118.930 120.200 -0.161 0.000 2.150 455 E HA -0.187 4.172 4.350 0.014 0.000 0.193 455 E C 1.744 178.336 176.600 -0.013 0.000 0.985 455 E CA 0.735 57.057 56.400 -0.129 0.000 0.814 455 E CB -0.261 29.405 29.700 -0.056 0.000 0.752 455 E HN 0.587 nan 8.360 nan 0.000 0.466 456 W N 0.741 121.936 121.300 -0.175 0.000 2.409 456 W HA -0.133 4.535 4.660 0.014 0.000 0.299 456 W C 1.492 178.131 176.519 0.201 0.000 1.203 456 W CA 1.179 58.543 57.345 0.030 0.000 1.298 456 W CB -0.506 29.078 29.460 0.207 0.000 1.127 456 W HN 0.074 nan 8.180 nan 0.000 0.528 457 Y N 0.349 120.707 120.300 0.097 0.000 2.224 457 Y HA -0.194 4.364 4.550 0.014 0.000 0.289 457 Y C 2.221 178.094 175.900 -0.045 0.000 1.146 457 Y CA 1.212 59.305 58.100 -0.011 0.000 1.182 457 Y CB -0.423 38.068 38.460 0.051 0.000 0.983 457 Y HN -0.034 nan 8.280 nan 0.000 0.524 458 E N 0.320 120.539 120.200 0.032 0.000 2.516 458 E HA -0.117 4.242 4.350 0.014 0.000 0.199 458 E C 1.419 177.984 176.600 -0.059 0.000 1.069 458 E CA 0.383 56.758 56.400 -0.043 0.000 0.876 458 E CB -0.015 29.601 29.700 -0.141 0.000 0.843 458 E HN 0.510 nan 8.360 nan 0.000 0.530 459 K N -0.153 120.171 120.400 -0.126 0.000 2.361 459 K HA 0.064 4.393 4.320 0.014 0.000 0.196 459 K C 0.365 176.773 176.600 -0.321 0.000 1.039 459 K CA 0.230 56.369 56.287 -0.247 0.000 1.001 459 K CB 0.294 32.589 32.500 -0.341 0.000 0.795 459 K HN -0.038 nan 8.250 nan 0.000 0.495 460 F N 0.000 119.867 119.950 -0.139 0.000 2.286 460 F HA 0.000 4.535 4.527 0.014 0.000 0.279 460 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 460 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 460 F HN 0.000 nan 8.300 nan 0.000 0.574