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 2wld_1_B DATA FIRST_RESID 5 DATA SEQUENCE MYSEQGINNT INISTTSLTN ATQLTVIGNN NSVYIGNNCK IVSSNIRLKG DATA SEQUENCE NNITLFIADD VEIMGLVCSL HSDCSLQIQA KTTMGNGEIT IAEKGKISIG DATA SEQUENCE KDCMLAHGYE IRNTDMHPIY SLENGERINH GKDVIIGNHV WLGRNVTILK DATA SEQUENCE GVCIPNNVVV GSHTVLYKSF KEPNCVIAGS PAKIVKENIV WGRKMYHSTM DATA SEQUENCE YDDPTLNEFY K 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.375 176.300 0.125 0.000 1.140 5 M CA 0.000 55.347 55.300 0.078 0.000 0.988 5 M CB 0.000 32.649 32.600 0.082 0.000 1.302 6 Y N 2.019 122.316 120.300 -0.005 0.000 2.301 6 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 6 Y C -0.792 175.106 175.900 -0.003 0.000 1.242 6 Y CA -0.076 58.021 58.100 -0.004 0.000 1.323 6 Y CB 1.029 39.487 38.460 -0.004 0.000 1.266 6 Y HN 0.477 nan 8.280 nan 0.000 0.527 7 S N 4.824 120.074 115.700 -0.750 0.000 2.653 7 S HA 0.275 4.745 4.470 0.000 0.000 0.268 7 S C -1.608 172.561 174.600 -0.718 0.000 1.153 7 S CA -0.802 57.038 58.200 -0.600 0.000 1.036 7 S CB 0.409 63.464 63.200 -0.242 0.000 1.103 7 S HN 0.833 nan 8.310 nan 0.000 0.466 8 E N 2.844 122.651 120.200 -0.655 0.000 2.244 8 E HA 0.492 4.842 4.350 0.000 0.000 0.266 8 E C -1.260 175.242 176.600 -0.163 0.000 0.914 8 E CA -0.547 55.637 56.400 -0.360 0.000 0.794 8 E CB 1.706 31.259 29.700 -0.245 0.000 1.210 8 E HN 0.661 nan 8.360 nan 0.000 0.414 9 Q N 2.761 122.511 119.800 -0.083 0.000 2.878 9 Q HA 0.492 4.832 4.340 0.000 0.000 0.232 9 Q C -1.129 174.861 176.000 -0.017 0.000 0.893 9 Q CA -0.275 55.499 55.803 -0.047 0.000 0.742 9 Q CB 1.066 29.777 28.738 -0.046 0.000 1.354 9 Q HN 0.820 nan 8.270 nan 0.000 0.466 10 G N 1.726 110.524 108.800 -0.004 0.000 2.343 10 G HA2 0.328 4.288 3.960 0.000 0.000 0.289 10 G HA3 0.328 4.288 3.960 0.000 0.000 0.289 10 G C -1.814 173.099 174.900 0.021 0.000 1.295 10 G CA -0.262 44.845 45.100 0.011 0.000 0.869 10 G HN 0.620 nan 8.290 nan 0.000 0.522 11 I N -3.776 116.810 120.570 0.026 0.000 2.828 11 I HA 0.783 4.953 4.170 0.000 0.000 0.302 11 I C 0.146 176.283 176.117 0.033 0.000 1.101 11 I CA -0.964 60.353 61.300 0.029 0.000 1.031 11 I CB 1.943 39.955 38.000 0.021 0.000 1.231 11 I HN 0.822 nan 8.210 nan 0.000 0.427 12 N N 1.407 120.128 118.700 0.035 0.000 2.735 12 N HA -0.199 4.541 4.740 0.000 0.000 0.248 12 N C -1.008 174.528 175.510 0.043 0.000 1.083 12 N CA 0.331 53.402 53.050 0.035 0.000 0.703 12 N CB -1.278 37.225 38.487 0.027 0.000 1.005 12 N HN 0.682 nan 8.380 nan 0.000 0.550 13 N N 0.706 119.440 118.700 0.057 0.000 2.438 13 N HA 0.232 4.972 4.740 0.000 0.000 0.282 13 N C -0.472 175.079 175.510 0.068 0.000 1.037 13 N CA 0.214 53.307 53.050 0.072 0.000 0.942 13 N CB 1.372 39.922 38.487 0.105 0.000 1.136 13 N HN 0.020 nan 8.380 nan 0.000 0.481 14 T N 2.660 117.249 114.554 0.059 0.000 2.788 14 T HA 0.411 4.761 4.350 0.000 0.000 0.296 14 T C -0.076 174.647 174.700 0.039 0.000 1.009 14 T CA -0.363 61.766 62.100 0.050 0.000 0.949 14 T CB 0.332 69.231 68.868 0.053 0.000 0.946 14 T HN 0.186 nan 8.240 nan 0.000 0.453 15 I N 4.570 125.137 120.570 -0.006 0.000 2.405 15 I HA 0.344 4.514 4.170 0.000 0.000 0.280 15 I C -0.170 175.900 176.117 -0.078 0.000 1.027 15 I CA -1.138 60.110 61.300 -0.086 0.000 1.161 15 I CB 0.852 38.679 38.000 -0.287 0.000 1.300 15 I HN 0.431 nan 8.210 nan 0.000 0.463 16 N N 7.436 126.122 118.700 -0.024 0.000 2.564 16 N HA 0.467 5.207 4.740 0.000 0.000 0.248 16 N C -0.707 174.710 175.510 -0.156 0.000 0.986 16 N CA -0.272 52.755 53.050 -0.039 0.000 0.921 16 N CB 1.914 40.449 38.487 0.080 0.000 1.136 16 N HN 0.389 nan 8.380 nan 0.000 0.509 17 I N 1.104 121.569 120.570 -0.175 0.000 2.307 17 I HA 0.116 4.286 4.170 0.000 0.000 0.289 17 I C 1.032 177.038 176.117 -0.185 0.000 1.021 17 I CA -0.500 60.674 61.300 -0.210 0.000 1.224 17 I CB 1.273 39.170 38.000 -0.172 0.000 1.376 17 I HN 0.284 nan 8.210 nan 0.000 0.470 18 S N 3.709 119.265 115.700 -0.241 0.000 2.558 18 S HA -0.026 4.444 4.470 0.000 0.000 0.287 18 S C 1.398 175.932 174.600 -0.111 0.000 1.321 18 S CA -0.003 58.095 58.200 -0.169 0.000 1.048 18 S CB 0.655 63.738 63.200 -0.194 0.000 0.844 18 S HN 0.722 nan 8.310 nan 0.000 0.512 19 T N 2.913 117.423 114.554 -0.074 0.000 2.962 19 T HA -0.055 4.296 4.350 0.000 0.000 0.270 19 T C 1.804 176.477 174.700 -0.046 0.000 1.088 19 T CA 1.503 63.572 62.100 -0.052 0.000 1.127 19 T CB -0.524 68.323 68.868 -0.034 0.000 0.883 19 T HN 0.889 nan 8.240 nan 0.000 0.493 20 T N -0.018 114.506 114.554 -0.050 0.000 3.037 20 T HA 0.146 4.496 4.350 0.000 0.000 0.251 20 T C 1.222 175.894 174.700 -0.046 0.000 1.079 20 T CA -0.028 62.047 62.100 -0.040 0.000 1.067 20 T CB -0.174 68.673 68.868 -0.034 0.000 0.948 20 T HN 0.423 nan 8.240 nan 0.000 0.496 21 S N 1.684 117.345 115.700 -0.064 0.000 2.585 21 S HA 0.573 5.043 4.470 0.000 0.000 0.273 21 S C -0.374 174.193 174.600 -0.055 0.000 1.339 21 S CA -0.896 57.263 58.200 -0.067 0.000 1.028 21 S CB 0.304 63.445 63.200 -0.098 0.000 0.906 21 S HN 0.331 nan 8.310 nan 0.000 0.528 22 L N 1.787 122.984 121.223 -0.044 0.000 2.334 22 L HA 0.615 4.955 4.340 0.000 0.000 0.276 22 L C 0.918 177.770 176.870 -0.030 0.000 1.014 22 L CA -0.495 54.325 54.840 -0.032 0.000 0.815 22 L CB 2.171 44.218 42.059 -0.021 0.000 1.268 22 L HN 0.987 nan 8.230 nan 0.000 0.428 23 T N -3.043 111.496 114.554 -0.024 0.000 3.393 23 T HA 0.249 4.599 4.350 0.000 0.000 0.298 23 T C 0.335 175.032 174.700 -0.005 0.000 1.004 23 T CA -0.616 61.473 62.100 -0.018 0.000 0.956 23 T CB -0.812 68.041 68.868 -0.025 0.000 1.182 23 T HN 0.494 nan 8.240 nan 0.000 0.497 24 N N 2.289 120.986 118.700 -0.004 0.000 2.138 24 N HA 0.253 4.993 4.740 0.000 0.000 0.271 24 N C 1.166 176.679 175.510 0.005 0.000 1.272 24 N CA 1.090 54.141 53.050 0.001 0.000 0.819 24 N CB 0.063 38.550 38.487 0.001 0.000 1.052 24 N HN 0.660 nan 8.380 nan 0.000 0.479 25 A N 0.886 123.710 122.820 0.007 0.000 2.829 25 A HA -0.222 4.098 4.320 0.000 0.000 0.267 25 A C 0.464 178.055 177.584 0.011 0.000 1.370 25 A CA 1.514 53.556 52.037 0.008 0.000 0.900 25 A CB -2.231 16.773 19.000 0.006 0.000 1.044 25 A HN 0.575 nan 8.150 nan 0.000 0.691 26 T N 0.070 114.633 114.554 0.014 0.000 2.837 26 T HA 0.530 4.880 4.350 0.000 0.000 0.285 26 T C -0.145 174.572 174.700 0.029 0.000 0.984 26 T CA 0.228 62.339 62.100 0.018 0.000 1.049 26 T CB 1.420 70.297 68.868 0.014 0.000 0.947 26 T HN 0.628 nan 8.240 nan 0.000 0.472 27 Q N 2.925 122.744 119.800 0.032 0.000 2.322 27 Q HA 0.637 4.977 4.340 0.000 0.000 0.265 27 Q C -1.645 174.391 176.000 0.059 0.000 0.985 27 Q CA -0.804 55.024 55.803 0.042 0.000 0.849 27 Q CB 1.058 29.811 28.738 0.024 0.000 1.274 27 Q HN 0.488 nan 8.270 nan 0.000 0.449 28 L N 3.902 125.189 121.223 0.106 0.000 2.349 28 L HA 0.768 5.108 4.340 0.000 0.000 0.278 28 L C -1.234 175.735 176.870 0.165 0.000 0.996 28 L CA 0.077 55.005 54.840 0.148 0.000 0.825 28 L CB 2.125 44.303 42.059 0.198 0.000 1.243 28 L HN 0.808 nan 8.230 nan 0.000 0.412 29 T N 2.510 117.120 114.554 0.092 0.000 2.881 29 T HA 0.754 5.104 4.350 0.000 0.000 0.290 29 T C -1.147 173.578 174.700 0.042 0.000 1.000 29 T CA -0.613 61.501 62.100 0.024 0.000 0.978 29 T CB 1.468 70.321 68.868 -0.025 0.000 0.997 29 T HN 0.359 nan 8.240 nan 0.000 0.443 30 V N 5.357 125.288 119.914 0.029 0.000 2.380 30 V HA 0.475 4.595 4.120 0.000 0.000 0.286 30 V C -0.401 175.694 176.094 0.002 0.000 1.015 30 V CA -0.723 61.609 62.300 0.054 0.000 0.834 30 V CB 0.993 32.909 31.823 0.155 0.000 1.009 30 V HN 0.906 nan 8.190 nan 0.000 0.428 31 I N 4.715 125.282 120.570 -0.006 0.000 2.355 31 I HA 0.853 5.023 4.170 0.000 0.000 0.288 31 I C 0.744 176.862 176.117 0.002 0.000 0.999 31 I CA 0.104 61.397 61.300 -0.012 0.000 1.163 31 I CB 1.476 39.464 38.000 -0.020 0.000 1.316 31 I HN 0.832 nan 8.210 nan 0.000 0.454 32 G N 5.570 114.375 108.800 0.009 0.000 2.316 32 G HA2 -0.051 3.909 3.960 0.000 0.000 0.349 32 G HA3 -0.051 3.909 3.960 0.000 0.000 0.349 32 G C -1.776 173.139 174.900 0.025 0.000 1.274 32 G CA -0.908 44.202 45.100 0.017 0.000 1.018 32 G HN 0.510 nan 8.290 nan 0.000 0.486 33 N N -0.090 118.626 118.700 0.027 0.000 2.416 33 N HA 0.455 5.195 4.740 0.000 0.000 0.276 33 N C -0.057 175.472 175.510 0.031 0.000 1.261 33 N CA -0.371 52.696 53.050 0.029 0.000 0.790 33 N CB 1.729 40.230 38.487 0.023 0.000 1.554 33 N HN 0.837 nan 8.380 nan 0.000 0.481 34 N N -0.151 118.568 118.700 0.031 0.000 2.721 34 N HA -0.174 4.566 4.740 0.000 0.000 0.249 34 N C -1.118 174.412 175.510 0.034 0.000 1.072 34 N CA 0.623 53.691 53.050 0.030 0.000 0.710 34 N CB -0.811 37.690 38.487 0.023 0.000 0.993 34 N HN 0.466 nan 8.380 nan 0.000 0.547 35 N N 0.125 118.851 118.700 0.043 0.000 2.492 35 N HA 0.468 5.208 4.740 0.000 0.000 0.289 35 N C -0.255 175.289 175.510 0.058 0.000 1.133 35 N CA -0.268 52.812 53.050 0.050 0.000 0.961 35 N CB 1.522 40.042 38.487 0.056 0.000 1.186 35 N HN 0.251 nan 8.380 nan 0.000 0.493 36 S N -0.753 114.985 115.700 0.064 0.000 2.594 36 S HA 0.547 5.017 4.470 0.000 0.000 0.296 36 S C -0.672 173.989 174.600 0.102 0.000 1.124 36 S CA -0.775 57.472 58.200 0.078 0.000 1.011 36 S CB 1.116 64.360 63.200 0.072 0.000 1.016 36 S HN 0.181 nan 8.310 nan 0.000 0.485 37 V N 3.867 123.840 119.914 0.098 0.000 2.459 37 V HA 0.564 4.684 4.120 0.000 0.000 0.295 37 V C -1.298 174.894 176.094 0.163 0.000 1.029 37 V CA -0.620 61.740 62.300 0.100 0.000 0.874 37 V CB 1.232 33.068 31.823 0.022 0.000 0.985 37 V HN 0.940 nan 8.190 nan 0.000 0.438 38 Y N 5.652 125.983 120.300 0.052 0.000 2.331 38 Y HA 0.711 5.261 4.550 0.000 0.000 0.326 38 Y C -0.863 175.016 175.900 -0.035 0.000 1.020 38 Y CA -0.707 57.425 58.100 0.054 0.000 1.136 38 Y CB 1.455 40.037 38.460 0.202 0.000 1.157 38 Y HN 0.558 nan 8.280 nan 0.000 0.444 39 I N 5.973 126.219 120.570 -0.539 0.000 2.436 39 I HA 0.577 4.747 4.170 0.000 0.000 0.289 39 I C 0.555 176.262 176.117 -0.683 0.000 1.010 39 I CA -0.805 60.210 61.300 -0.475 0.000 1.098 39 I CB 1.957 39.801 38.000 -0.261 0.000 1.266 39 I HN 0.803 nan 8.210 nan 0.000 0.434 40 G N 4.839 113.331 108.800 -0.513 0.000 2.543 40 G HA2 0.323 4.283 3.960 0.000 0.000 0.290 40 G HA3 0.323 4.283 3.960 0.000 0.000 0.290 40 G C -0.305 174.476 174.900 -0.198 0.000 1.310 40 G CA -0.731 44.157 45.100 -0.352 0.000 1.025 40 G HN 0.672 nan 8.290 nan 0.000 0.502 41 N N -0.291 118.343 118.700 -0.111 0.000 2.445 41 N HA 0.079 4.819 4.740 0.000 0.000 0.264 41 N C -1.071 174.404 175.510 -0.058 0.000 1.227 41 N CA -0.123 52.883 53.050 -0.073 0.000 0.963 41 N CB 0.692 39.156 38.487 -0.039 0.000 1.188 41 N HN 0.367 nan 8.380 nan 0.000 0.491 42 N N 0.186 118.859 118.700 -0.045 0.000 2.817 42 N HA 0.225 4.965 4.740 0.000 0.000 0.234 42 N C -0.829 174.651 175.510 -0.050 0.000 1.066 42 N CA -0.376 52.646 53.050 -0.047 0.000 0.926 42 N CB 0.498 38.967 38.487 -0.030 0.000 1.176 42 N HN 0.393 nan 8.380 nan 0.000 0.506 43 C N 1.239 120.497 119.300 -0.070 0.000 2.534 43 C HA 0.335 4.795 4.460 0.000 0.000 0.385 43 C C 0.702 175.661 174.990 -0.051 0.000 1.264 43 C CA -0.682 58.295 59.018 -0.067 0.000 2.342 43 C CB 0.165 27.847 27.740 -0.096 0.000 2.564 43 C HN 0.542 nan 8.230 nan 0.000 0.603 44 K N 2.314 122.691 120.400 -0.038 0.000 2.521 44 K HA 0.557 4.877 4.320 0.000 0.000 0.248 44 K C -1.156 175.432 176.600 -0.020 0.000 0.978 44 K CA 0.128 56.400 56.287 -0.025 0.000 0.947 44 K CB 0.762 33.254 32.500 -0.015 0.000 1.165 44 K HN 0.549 nan 8.250 nan 0.000 0.445 45 I N 3.922 124.479 120.570 -0.022 0.000 2.464 45 I HA 0.244 4.414 4.170 0.000 0.000 0.277 45 I C -0.725 175.390 176.117 -0.003 0.000 1.040 45 I CA -0.938 60.354 61.300 -0.013 0.000 1.153 45 I CB 1.327 39.310 38.000 -0.028 0.000 1.274 45 I HN 0.151 nan 8.210 nan 0.000 0.469 46 V N 3.234 123.153 119.914 0.009 0.000 2.715 46 V HA 0.328 4.448 4.120 0.000 0.000 0.310 46 V C 0.842 176.947 176.094 0.018 0.000 1.054 46 V CA -0.669 61.638 62.300 0.012 0.000 0.928 46 V CB 1.828 33.659 31.823 0.014 0.000 1.007 46 V HN 0.830 nan 8.190 nan 0.000 0.437 47 S N 1.703 117.412 115.700 0.014 0.000 3.486 47 S HA -0.166 4.304 4.470 0.000 0.000 0.371 47 S C 0.442 175.050 174.600 0.014 0.000 1.001 47 S CA 1.018 59.225 58.200 0.012 0.000 1.164 47 S CB -0.938 62.268 63.200 0.010 0.000 0.911 47 S HN 0.825 nan 8.310 nan 0.000 0.472 48 S N 1.425 117.136 115.700 0.017 0.000 2.664 48 S HA 0.588 5.059 4.470 0.000 0.000 0.304 48 S C 0.036 174.647 174.600 0.019 0.000 1.099 48 S CA -0.953 57.260 58.200 0.021 0.000 1.003 48 S CB 1.048 64.265 63.200 0.030 0.000 1.092 48 S HN 0.444 nan 8.310 nan 0.000 0.525 49 N N 1.777 120.488 118.700 0.019 0.000 2.540 49 N HA 0.419 5.159 4.740 0.000 0.000 0.275 49 N C -1.500 174.022 175.510 0.021 0.000 1.053 49 N CA -0.161 52.899 53.050 0.017 0.000 0.876 49 N CB 1.362 39.854 38.487 0.009 0.000 1.284 49 N HN 0.450 nan 8.380 nan 0.000 0.518 50 I N 2.147 122.733 120.570 0.026 0.000 2.389 50 I HA 0.383 4.553 4.170 0.000 0.000 0.288 50 I C -0.020 176.111 176.117 0.023 0.000 0.999 50 I CA -0.532 60.785 61.300 0.028 0.000 1.129 50 I CB 1.632 39.654 38.000 0.036 0.000 1.288 50 I HN 0.140 nan 8.210 nan 0.000 0.444 51 R N 5.869 126.371 120.500 0.002 0.000 2.480 51 R HA 0.654 4.994 4.340 0.000 0.000 0.306 51 R C -1.542 174.733 176.300 -0.041 0.000 0.958 51 R CA -0.947 55.141 56.100 -0.020 0.000 0.861 51 R CB 2.160 32.432 30.300 -0.046 0.000 1.171 51 R HN 0.358 nan 8.270 nan 0.000 0.445 52 L N 3.340 124.548 121.223 -0.024 0.000 2.319 52 L HA 0.416 4.756 4.340 0.000 0.000 0.281 52 L C -0.346 176.495 176.870 -0.047 0.000 1.005 52 L CA -0.125 54.696 54.840 -0.032 0.000 0.828 52 L CB 1.428 43.498 42.059 0.019 0.000 1.227 52 L HN 0.413 nan 8.230 nan 0.000 0.415 53 K N 2.938 123.279 120.400 -0.097 0.000 2.535 53 K HA 0.770 5.090 4.320 0.000 0.000 0.253 53 K C -0.292 176.292 176.600 -0.026 0.000 0.953 53 K CA -0.034 56.213 56.287 -0.068 0.000 0.863 53 K CB 1.323 33.763 32.500 -0.101 0.000 1.111 53 K HN 0.745 nan 8.250 nan 0.000 0.431 54 G N 2.487 111.291 108.800 0.006 0.000 2.278 54 G HA2 -0.072 3.888 3.960 0.000 0.000 0.265 54 G HA3 -0.072 3.888 3.960 0.000 0.000 0.265 54 G C -1.810 173.107 174.900 0.029 0.000 1.329 54 G CA -0.917 44.200 45.100 0.028 0.000 1.017 54 G HN 0.537 nan 8.290 nan 0.000 0.472 55 N N 0.441 119.161 118.700 0.034 0.000 2.292 55 N HA 0.537 5.277 4.740 0.000 0.000 0.303 55 N C 0.073 175.603 175.510 0.033 0.000 1.140 55 N CA -0.155 52.914 53.050 0.031 0.000 0.788 55 N CB 1.297 39.801 38.487 0.027 0.000 1.361 55 N HN 0.801 nan 8.380 nan 0.000 0.489 56 N N -0.611 118.108 118.700 0.031 0.000 2.740 56 N HA -0.195 4.545 4.740 0.000 0.000 0.248 56 N C -0.992 174.538 175.510 0.033 0.000 1.062 56 N CA 0.342 53.409 53.050 0.028 0.000 0.704 56 N CB -1.322 37.179 38.487 0.022 0.000 0.968 56 N HN 0.496 nan 8.380 nan 0.000 0.547 57 I N 0.126 120.720 120.570 0.039 0.000 2.440 57 I HA 0.255 4.425 4.170 0.000 0.000 0.294 57 I C 0.509 176.656 176.117 0.051 0.000 0.995 57 I CA -0.148 61.179 61.300 0.045 0.000 1.306 57 I CB 1.479 39.505 38.000 0.044 0.000 1.407 57 I HN -0.025 nan 8.210 nan 0.000 0.501 58 T N 6.871 121.459 114.554 0.058 0.000 2.809 58 T HA 0.457 4.807 4.350 0.000 0.000 0.284 58 T C -0.817 173.945 174.700 0.103 0.000 0.992 58 T CA -0.344 61.801 62.100 0.074 0.000 0.957 58 T CB 1.178 70.078 68.868 0.053 0.000 0.942 58 T HN 0.219 nan 8.240 nan 0.000 0.439 59 L N 4.988 126.289 121.223 0.129 0.000 2.316 59 L HA 0.737 5.077 4.340 0.000 0.000 0.280 59 L C -1.609 175.407 176.870 0.242 0.000 1.006 59 L CA -0.894 54.034 54.840 0.147 0.000 0.836 59 L CB 0.557 42.675 42.059 0.098 0.000 1.221 59 L HN 0.613 nan 8.230 nan 0.000 0.418 60 F N 6.582 126.582 119.950 0.083 0.000 2.445 60 F HA 0.655 5.182 4.527 0.000 0.000 0.348 60 F C -1.072 174.799 175.800 0.119 0.000 1.125 60 F CA -0.752 57.325 58.000 0.130 0.000 0.983 60 F CB 0.995 40.038 39.000 0.072 0.000 1.198 60 F HN 0.353 nan 8.300 nan 0.000 0.436 61 I N 6.454 126.801 120.570 -0.372 0.000 2.382 61 I HA 0.525 4.695 4.170 0.000 0.000 0.286 61 I C 0.307 176.059 176.117 -0.609 0.000 1.002 61 I CA -0.594 60.460 61.300 -0.409 0.000 1.135 61 I CB 1.391 39.273 38.000 -0.197 0.000 1.288 61 I HN 0.781 nan 8.210 nan 0.000 0.448 62 A N 5.339 127.782 122.820 -0.628 0.000 2.251 62 A HA 0.296 4.616 4.320 0.000 0.000 0.278 62 A C -0.083 177.398 177.584 -0.172 0.000 1.206 62 A CA -0.446 51.346 52.037 -0.408 0.000 0.822 62 A CB 0.232 19.117 19.000 -0.191 0.000 1.187 62 A HN 0.624 nan 8.150 nan 0.000 0.504 63 D N 0.366 120.730 120.400 -0.060 0.000 2.400 63 D HA 0.234 4.874 4.640 0.000 0.000 0.238 63 D C -0.361 175.912 176.300 -0.044 0.000 1.157 63 D CA 0.942 54.917 54.000 -0.041 0.000 0.889 63 D CB 0.271 41.073 40.800 0.003 0.000 1.199 63 D HN 0.454 nan 8.370 nan 0.000 0.436 64 D N -0.530 119.844 120.400 -0.043 0.000 2.907 64 D HA -0.150 4.490 4.640 0.000 0.000 0.226 64 D C -0.696 175.583 176.300 -0.034 0.000 1.141 64 D CA 0.397 54.379 54.000 -0.029 0.000 0.779 64 D CB -1.298 39.494 40.800 -0.013 0.000 1.095 64 D HN 0.031 nan 8.370 nan 0.000 0.430 65 V N 0.868 120.750 119.914 -0.053 0.000 2.394 65 V HA 0.251 4.371 4.120 0.000 0.000 0.282 65 V C 0.582 176.651 176.094 -0.043 0.000 1.031 65 V CA -0.348 61.921 62.300 -0.051 0.000 0.881 65 V CB 1.974 33.752 31.823 -0.074 0.000 0.982 65 V HN -0.027 nan 8.190 nan 0.000 0.451 66 E N 5.918 126.100 120.200 -0.031 0.000 2.155 66 E HA 0.599 4.950 4.350 0.000 0.000 0.264 66 E C -1.179 175.414 176.600 -0.011 0.000 0.886 66 E CA -0.406 55.981 56.400 -0.021 0.000 0.752 66 E CB 2.463 32.153 29.700 -0.017 0.000 1.133 66 E HN 0.510 nan 8.360 nan 0.000 0.414 67 I N 3.135 123.706 120.570 0.002 0.000 2.498 67 I HA 0.423 4.593 4.170 0.000 0.000 0.290 67 I C -0.496 175.648 176.117 0.044 0.000 1.032 67 I CA -0.689 60.630 61.300 0.030 0.000 1.073 67 I CB 1.924 39.943 38.000 0.031 0.000 1.251 67 I HN 0.395 nan 8.210 nan 0.000 0.426 68 M N 5.160 124.805 119.600 0.075 0.000 2.165 68 M HA 0.486 4.966 4.480 0.000 0.000 0.283 68 M C 0.133 176.491 176.300 0.097 0.000 0.978 68 M CA -0.045 55.301 55.300 0.077 0.000 0.948 68 M CB 1.727 34.376 32.600 0.082 0.000 1.599 68 M HN 0.833 nan 8.290 nan 0.000 0.450 69 G N 3.573 112.408 108.800 0.059 0.000 2.171 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.238 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.238 69 G C -0.923 173.991 174.900 0.023 0.000 1.039 69 G CA 0.106 45.224 45.100 0.031 0.000 0.759 69 G HN 0.709 nan 8.290 nan 0.000 0.501 70 L N 0.815 122.072 121.223 0.056 0.000 2.319 70 L HA 0.689 5.029 4.340 0.000 0.000 0.280 70 L C 0.261 177.152 176.870 0.036 0.000 1.099 70 L CA -0.638 54.246 54.840 0.073 0.000 0.828 70 L CB 1.620 43.754 42.059 0.124 0.000 1.150 70 L HN 0.103 nan 8.230 nan 0.000 0.442 71 V N 5.628 125.552 119.914 0.016 0.000 2.350 71 V HA 0.322 4.442 4.120 0.000 0.000 0.276 71 V C -0.196 175.919 176.094 0.036 0.000 1.028 71 V CA -0.444 61.864 62.300 0.014 0.000 0.860 71 V CB 0.997 32.816 31.823 -0.007 0.000 0.990 71 V HN 0.935 nan 8.190 nan 0.000 0.453 72 C N 4.991 124.313 119.300 0.037 0.000 2.364 72 C HA 0.727 5.188 4.460 0.000 0.000 0.324 72 C C 0.196 175.200 174.990 0.022 0.000 1.234 72 C CA -0.279 58.766 59.018 0.045 0.000 1.417 72 C CB 0.854 28.625 27.740 0.052 0.000 2.101 72 C HN 0.865 nan 8.230 nan 0.000 0.466 73 S N 5.566 121.280 115.700 0.025 0.000 2.498 73 S HA 0.824 5.294 4.470 0.000 0.000 0.317 73 S C -1.257 173.333 174.600 -0.017 0.000 1.090 73 S CA -0.445 57.742 58.200 -0.021 0.000 1.089 73 S CB 0.563 63.764 63.200 0.001 0.000 0.997 73 S HN 0.678 nan 8.310 nan 0.000 0.470 74 L N 5.335 126.498 121.223 -0.100 0.000 2.356 74 L HA 0.570 4.910 4.340 0.000 0.000 0.277 74 L C -0.287 176.481 176.870 -0.170 0.000 0.996 74 L CA -0.221 54.596 54.840 -0.038 0.000 0.822 74 L CB 1.453 43.516 42.059 0.006 0.000 1.256 74 L HN 0.779 nan 8.230 nan 0.000 0.413 75 H N 0.020 119.101 119.070 0.019 0.000 2.585 75 H HA 0.465 5.021 4.556 0.000 0.000 0.338 75 H C 0.061 175.400 175.328 0.018 0.000 1.295 75 H CA -0.584 55.473 56.048 0.015 0.000 1.356 75 H CB 0.815 30.580 29.762 0.005 0.000 1.736 75 H HN 0.508 nan 8.280 nan 0.000 0.629 76 S N 0.814 116.609 115.700 0.158 0.000 2.558 76 S HA -0.069 4.401 4.470 0.000 0.000 0.293 76 S C -0.096 174.548 174.600 0.073 0.000 1.292 76 S CA 0.386 58.638 58.200 0.087 0.000 1.063 76 S CB -0.400 62.844 63.200 0.073 0.000 0.831 76 S HN 0.771 nan 8.310 nan 0.000 0.499 77 D N 0.749 121.181 120.400 0.053 0.000 3.012 77 D HA -0.170 4.470 4.640 0.000 0.000 0.222 77 D C -0.069 176.258 176.300 0.045 0.000 1.167 77 D CA 0.672 54.697 54.000 0.042 0.000 0.854 77 D CB -2.002 38.818 40.800 0.034 0.000 1.107 77 D HN 0.399 nan 8.370 nan 0.000 0.421 78 C N 0.855 120.190 119.300 0.058 0.000 2.362 78 C HA 0.660 5.120 4.460 0.000 0.000 0.363 78 C C 0.892 175.915 174.990 0.055 0.000 1.220 78 C CA -0.211 58.843 59.018 0.060 0.000 2.379 78 C CB 1.592 29.382 27.740 0.083 0.000 2.351 78 C HN 0.477 nan 8.230 nan 0.000 0.582 79 S N 1.333 117.066 115.700 0.054 0.000 2.572 79 S HA 0.666 5.136 4.470 0.000 0.000 0.274 79 S C -1.347 173.295 174.600 0.070 0.000 1.150 79 S CA -0.597 57.639 58.200 0.061 0.000 0.944 79 S CB 1.234 64.463 63.200 0.048 0.000 1.071 79 S HN 0.635 nan 8.310 nan 0.000 0.479 80 L N 2.579 123.853 121.223 0.086 0.000 2.313 80 L HA 0.600 4.940 4.340 0.000 0.000 0.283 80 L C -0.816 176.132 176.870 0.131 0.000 1.013 80 L CA -0.077 54.817 54.840 0.089 0.000 0.816 80 L CB 1.397 43.502 42.059 0.077 0.000 1.236 80 L HN 0.889 nan 8.230 nan 0.000 0.419 81 Q N 6.313 126.195 119.800 0.136 0.000 2.325 81 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 81 Q C -1.240 174.851 176.000 0.151 0.000 1.020 81 Q CA -0.357 55.580 55.803 0.222 0.000 0.785 81 Q CB 2.609 31.481 28.738 0.224 0.000 1.259 81 Q HN 0.615 nan 8.270 nan 0.000 0.452 82 I N 2.970 123.605 120.570 0.109 0.000 2.410 82 I HA 0.207 4.377 4.170 0.000 0.000 0.286 82 I C -0.056 176.062 176.117 0.001 0.000 1.009 82 I CA -0.817 60.498 61.300 0.026 0.000 1.111 82 I CB 1.423 39.406 38.000 -0.028 0.000 1.262 82 I HN 0.414 nan 8.210 nan 0.000 0.443 83 Q N 3.615 123.447 119.800 0.053 0.000 2.316 83 Q HA 0.512 4.852 4.340 0.000 0.000 0.215 83 Q C 0.138 176.149 176.000 0.018 0.000 1.020 83 Q CA -0.554 55.290 55.803 0.068 0.000 0.970 83 Q CB 0.994 29.797 28.738 0.108 0.000 1.187 83 Q HN 0.712 nan 8.270 nan 0.000 0.546 84 A N 1.203 124.042 122.820 0.031 0.000 2.462 84 A HA 0.219 4.539 4.320 0.000 0.000 0.243 84 A C 0.355 177.951 177.584 0.020 0.000 1.076 84 A CA 0.045 52.088 52.037 0.010 0.000 0.773 84 A CB 0.128 19.144 19.000 0.027 0.000 1.010 84 A HN 0.662 nan 8.150 nan 0.000 0.493 85 K N -0.499 119.904 120.400 0.005 0.000 3.533 85 K HA -0.113 4.207 4.320 0.000 0.000 0.289 85 K C 0.175 176.787 176.600 0.020 0.000 1.317 85 K CA 1.482 57.779 56.287 0.015 0.000 0.967 85 K CB -2.732 29.788 32.500 0.032 0.000 1.323 85 K HN 0.796 nan 8.250 nan 0.000 0.477 86 T N 2.710 117.270 114.554 0.009 0.000 2.884 86 T HA 0.311 4.661 4.350 0.000 0.000 0.298 86 T C 0.533 175.219 174.700 -0.024 0.000 0.998 86 T CA 0.497 62.597 62.100 0.001 0.000 1.124 86 T CB 1.077 69.939 68.868 -0.010 0.000 0.931 86 T HN 0.318 nan 8.240 nan 0.000 0.531 87 T N 1.587 116.120 114.554 -0.034 0.000 2.856 87 T HA 0.797 5.147 4.350 0.000 0.000 0.283 87 T C -0.513 174.143 174.700 -0.073 0.000 1.008 87 T CA -1.036 61.034 62.100 -0.049 0.000 0.997 87 T CB 1.032 69.866 68.868 -0.056 0.000 0.992 87 T HN 0.485 nan 8.240 nan 0.000 0.454 88 M N 1.953 121.526 119.600 -0.045 0.000 2.322 88 M HA 0.535 5.015 4.480 0.000 0.000 0.286 88 M C 0.510 176.857 176.300 0.079 0.000 1.111 88 M CA -0.780 54.514 55.300 -0.010 0.000 0.941 88 M CB 2.619 35.200 32.600 -0.033 0.000 1.671 88 M HN 0.985 nan 8.290 nan 0.000 0.470 89 G N 1.522 110.386 108.800 0.107 0.000 2.531 89 G HA2 0.331 4.291 3.960 0.000 0.000 0.253 89 G HA3 0.331 4.291 3.960 0.000 0.000 0.253 89 G C -0.392 174.692 174.900 0.307 0.000 1.439 89 G CA -0.768 44.375 45.100 0.073 0.000 1.056 89 G HN 0.804 nan 8.290 nan 0.000 0.555 90 N N -0.139 118.841 118.700 0.467 0.000 2.458 90 N HA 0.430 5.170 4.740 0.000 0.000 0.258 90 N C 0.292 175.575 175.510 -0.378 0.000 1.219 90 N CA 0.733 53.827 53.050 0.073 0.000 0.902 90 N CB 0.687 39.154 38.487 -0.032 0.000 1.076 90 N HN 0.793 nan 8.380 nan 0.000 0.455 91 G N 0.598 109.054 108.800 -0.574 0.000 2.321 91 G HA2 0.195 4.155 3.960 0.000 0.000 0.296 91 G HA3 0.195 4.155 3.960 0.000 0.000 0.296 91 G C -1.924 172.699 174.900 -0.460 0.000 1.287 91 G CA -0.619 43.827 45.100 -1.091 0.000 0.846 91 G HN 0.491 nan 8.290 nan 0.000 0.508 92 E N -0.662 119.373 120.200 -0.274 0.000 2.290 92 E HA 0.600 4.950 4.350 0.000 0.000 0.274 92 E C -1.417 175.261 176.600 0.130 0.000 0.889 92 E CA -0.638 55.754 56.400 -0.014 0.000 0.760 92 E CB 2.213 31.886 29.700 -0.046 0.000 1.206 92 E HN 0.425 nan 8.360 nan 0.000 0.419 93 I N 2.588 123.236 120.570 0.130 0.000 2.466 93 I HA 0.322 4.492 4.170 0.000 0.000 0.289 93 I C -0.741 175.427 176.117 0.084 0.000 1.026 93 I CA -0.496 60.876 61.300 0.121 0.000 1.078 93 I CB 2.386 40.462 38.000 0.127 0.000 1.249 93 I HN 0.354 nan 8.210 nan 0.000 0.429 94 T N 6.978 121.577 114.554 0.075 0.000 2.841 94 T HA 0.638 4.988 4.350 0.000 0.000 0.285 94 T C -0.376 174.374 174.700 0.083 0.000 0.991 94 T CA -0.356 61.794 62.100 0.083 0.000 0.966 94 T CB 1.176 70.087 68.868 0.072 0.000 0.962 94 T HN 0.263 nan 8.240 nan 0.000 0.438 95 I N 2.449 123.091 120.570 0.118 0.000 2.466 95 I HA 0.823 4.993 4.170 0.000 0.000 0.289 95 I C 0.012 176.221 176.117 0.153 0.000 1.026 95 I CA -1.000 60.363 61.300 0.105 0.000 1.078 95 I CB 1.711 39.765 38.000 0.090 0.000 1.249 95 I HN 0.717 nan 8.210 nan 0.000 0.429 96 A N 3.841 126.690 122.820 0.048 0.000 2.552 96 A HA 0.707 5.028 4.320 0.000 0.000 0.288 96 A C -0.301 177.269 177.584 -0.024 0.000 1.193 96 A CA -0.507 51.509 52.037 -0.036 0.000 0.713 96 A CB 1.175 20.025 19.000 -0.249 0.000 1.305 96 A HN 0.814 nan 8.150 nan 0.000 0.424 97 E N -0.089 120.084 120.200 -0.045 0.000 2.513 97 E HA -0.218 4.132 4.350 0.000 0.000 0.257 97 E C -0.429 176.180 176.600 0.016 0.000 1.098 97 E CA 0.757 57.150 56.400 -0.011 0.000 0.752 97 E CB -1.773 27.924 29.700 -0.004 0.000 1.324 97 E HN 0.690 nan 8.360 nan 0.000 0.403 98 K N -2.716 117.700 120.400 0.027 0.000 3.088 98 K HA -0.239 4.081 4.320 0.000 0.000 0.273 98 K C 0.636 177.254 176.600 0.029 0.000 1.111 98 K CA 0.910 57.216 56.287 0.033 0.000 0.803 98 K CB -1.622 30.894 32.500 0.025 0.000 1.226 98 K HN 0.486 nan 8.250 nan 0.000 0.485 99 G N 0.668 109.487 108.800 0.032 0.000 2.532 99 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 99 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 99 G C -0.586 174.335 174.900 0.035 0.000 1.349 99 G CA -0.727 44.390 45.100 0.029 0.000 1.038 99 G HN 0.107 nan 8.290 nan 0.000 0.518 100 K N -1.016 119.404 120.400 0.032 0.000 2.502 100 K HA 0.592 4.912 4.320 0.000 0.000 0.257 100 K C -1.460 175.163 176.600 0.038 0.000 0.938 100 K CA -0.620 55.689 56.287 0.037 0.000 0.819 100 K CB 2.885 35.404 32.500 0.031 0.000 1.333 100 K HN 0.291 nan 8.250 nan 0.000 0.434 101 I N 1.723 122.320 120.570 0.044 0.000 2.466 101 I HA 0.244 4.414 4.170 0.000 0.000 0.289 101 I C -0.666 175.480 176.117 0.048 0.000 1.026 101 I CA -0.611 60.714 61.300 0.042 0.000 1.078 101 I CB 2.246 40.270 38.000 0.040 0.000 1.249 101 I HN 0.720 nan 8.210 nan 0.000 0.429 102 S N 6.683 122.411 115.700 0.045 0.000 2.500 102 S HA 0.759 5.229 4.470 0.000 0.000 0.301 102 S C -0.797 173.830 174.600 0.045 0.000 1.092 102 S CA -0.729 57.505 58.200 0.056 0.000 1.030 102 S CB 1.878 65.113 63.200 0.060 0.000 1.031 102 S HN 0.460 nan 8.310 nan 0.000 0.483 103 I N 2.760 123.357 120.570 0.047 0.000 2.410 103 I HA 0.458 4.628 4.170 0.000 0.000 0.286 103 I C 1.102 177.251 176.117 0.053 0.000 1.009 103 I CA -0.721 60.596 61.300 0.029 0.000 1.111 103 I CB 1.511 39.505 38.000 -0.011 0.000 1.262 103 I HN 0.948 nan 8.210 nan 0.000 0.443 104 G N 5.704 114.544 108.800 0.067 0.000 2.647 104 G HA2 0.122 4.082 3.960 0.000 0.000 0.271 104 G HA3 0.122 4.082 3.960 0.000 0.000 0.271 104 G C -0.164 174.791 174.900 0.093 0.000 1.300 104 G CA -0.574 44.580 45.100 0.089 0.000 0.997 104 G HN 0.688 nan 8.290 nan 0.000 0.533 105 K N -0.696 119.770 120.400 0.110 0.000 2.185 105 K HA 0.340 4.661 4.320 0.000 0.000 0.271 105 K C -0.377 176.310 176.600 0.146 0.000 1.013 105 K CA 0.098 56.448 56.287 0.106 0.000 0.943 105 K CB 1.163 33.718 32.500 0.092 0.000 0.998 105 K HN 0.414 nan 8.250 nan 0.000 0.468 106 D N 0.563 121.035 120.400 0.121 0.000 2.716 106 D HA -0.154 4.486 4.640 0.000 0.000 0.239 106 D C -1.052 175.375 176.300 0.212 0.000 1.125 106 D CA 0.336 54.429 54.000 0.155 0.000 0.681 106 D CB -1.316 39.603 40.800 0.197 0.000 1.070 106 D HN 0.626 nan 8.370 nan 0.000 0.432 107 C N 0.636 120.022 119.300 0.143 0.000 2.443 107 C HA 0.694 5.154 4.460 0.000 0.000 0.369 107 C C 0.951 175.973 174.990 0.054 0.000 1.241 107 C CA -0.694 58.402 59.018 0.129 0.000 2.413 107 C CB 1.065 28.829 27.740 0.039 0.000 2.451 107 C HN 0.590 nan 8.230 nan 0.000 0.595 108 M N 2.731 122.281 119.600 -0.082 0.000 2.022 108 M HA 0.480 4.960 4.480 0.000 0.000 0.298 108 M C -1.817 174.366 176.300 -0.196 0.000 0.909 108 M CA -0.400 54.762 55.300 -0.231 0.000 0.914 108 M CB 0.392 32.674 32.600 -0.531 0.000 1.486 108 M HN 0.475 nan 8.290 nan 0.000 0.415 109 L N 4.286 125.419 121.223 -0.149 0.000 2.276 109 L HA 0.660 5.000 4.340 0.000 0.000 0.286 109 L C 0.190 177.054 176.870 -0.009 0.000 1.024 109 L CA 0.016 54.787 54.840 -0.116 0.000 0.826 109 L CB 1.411 43.256 42.059 -0.357 0.000 1.211 109 L HN 0.740 nan 8.230 nan 0.000 0.422 110 A N 2.820 125.672 122.820 0.052 0.000 2.332 110 A HA 0.382 4.702 4.320 0.000 0.000 0.258 110 A C 0.075 177.723 177.584 0.106 0.000 1.087 110 A CA -0.461 51.585 52.037 0.015 0.000 0.802 110 A CB 0.024 19.069 19.000 0.075 0.000 1.042 110 A HN 0.650 nan 8.150 nan 0.000 0.489 111 H N -0.287 118.830 119.070 0.080 0.000 3.092 111 H HA 0.160 4.716 4.556 0.000 0.000 0.332 111 H C 1.535 176.824 175.328 -0.066 0.000 1.029 111 H CA 1.915 57.961 56.048 -0.003 0.000 1.376 111 H CB 0.264 30.012 29.762 -0.023 0.000 1.329 111 H HN 1.398 nan 8.280 nan 0.000 0.598 112 G N 2.236 111.001 108.800 -0.058 0.000 2.159 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 112 G C 0.015 174.821 174.900 -0.158 0.000 0.986 112 G CA 0.167 45.184 45.100 -0.139 0.000 0.651 112 G HN 0.803 nan 8.290 nan 0.000 0.523 113 Y N 0.340 120.624 120.300 -0.026 0.000 2.411 113 Y HA 0.710 5.260 4.550 0.000 0.000 0.333 113 Y C 0.311 176.192 175.900 -0.033 0.000 1.186 113 Y CA -0.762 57.313 58.100 -0.042 0.000 1.381 113 Y CB 0.831 39.270 38.460 -0.035 0.000 1.273 113 Y HN 0.212 nan 8.280 nan 0.000 0.546 114 E N 4.295 124.562 120.200 0.113 0.000 2.218 114 E HA 0.570 4.921 4.350 0.000 0.000 0.263 114 E C -1.329 175.332 176.600 0.101 0.000 0.879 114 E CA -0.664 55.777 56.400 0.069 0.000 0.762 114 E CB 1.992 31.691 29.700 -0.003 0.000 1.166 114 E HN 0.684 nan 8.360 nan 0.000 0.415 115 I N 3.742 124.386 120.570 0.124 0.000 2.533 115 I HA 0.516 4.686 4.170 0.000 0.000 0.290 115 I C -0.576 175.573 176.117 0.054 0.000 1.056 115 I CA -0.755 60.591 61.300 0.078 0.000 1.057 115 I CB 1.659 39.710 38.000 0.084 0.000 1.240 115 I HN 0.438 nan 8.210 nan 0.000 0.423 116 R N 3.702 124.217 120.500 0.025 0.000 2.664 116 R HA 0.337 4.677 4.340 0.000 0.000 0.266 116 R C -1.158 175.148 176.300 0.010 0.000 1.046 116 R CA -0.847 55.266 56.100 0.022 0.000 0.885 116 R CB 0.926 31.235 30.300 0.015 0.000 1.254 116 R HN 0.605 nan 8.270 nan 0.000 0.465 117 N N 0.621 119.330 118.700 0.015 0.000 2.235 117 N HA 0.021 4.761 4.740 0.000 0.000 0.209 117 N C -0.816 174.696 175.510 0.003 0.000 1.122 117 N CA -0.047 53.011 53.050 0.013 0.000 0.845 117 N CB 1.111 39.611 38.487 0.022 0.000 1.004 117 N HN 0.629 nan 8.380 nan 0.000 0.499 118 T N -1.009 113.540 114.554 -0.009 0.000 2.889 118 T HA 0.240 4.590 4.350 0.000 0.000 0.315 118 T C -0.999 173.681 174.700 -0.033 0.000 1.291 118 T CA -0.506 61.576 62.100 -0.030 0.000 1.028 118 T CB 1.460 70.294 68.868 -0.057 0.000 1.235 118 T HN -0.121 nan 8.240 nan 0.000 0.491 119 D N 2.772 123.147 120.400 -0.042 0.000 2.350 119 D HA 0.103 4.743 4.640 0.000 0.000 0.213 119 D C 1.309 177.581 176.300 -0.047 0.000 1.031 119 D CA 0.167 54.156 54.000 -0.019 0.000 0.861 119 D CB 0.253 41.053 40.800 0.001 0.000 0.926 119 D HN 0.503 nan 8.370 nan 0.000 0.520 120 M N -0.310 119.195 119.600 -0.157 0.000 2.909 120 M HA -0.210 4.270 4.480 0.000 0.000 0.182 120 M C -0.511 175.373 176.300 -0.693 0.000 0.642 120 M CA 1.460 56.531 55.300 -0.381 0.000 0.695 120 M CB -1.584 30.797 32.600 -0.365 0.000 2.505 120 M HN 0.239 nan 8.290 nan 0.000 0.282 121 H N -0.983 118.042 119.070 -0.075 0.000 2.930 121 H HA 0.560 5.116 4.556 0.000 0.000 0.371 121 H C -2.408 172.838 175.328 -0.137 0.000 1.169 121 H CA -1.359 54.641 56.048 -0.082 0.000 1.157 121 H CB 2.071 31.804 29.762 -0.050 0.000 1.789 121 H HN -0.003 nan 8.280 nan 0.000 0.547 122 P HA 0.333 nan 4.420 nan 0.000 0.284 122 P C -0.318 176.754 177.300 -0.381 0.000 1.253 122 P CA -0.293 62.601 63.100 -0.342 0.000 0.800 122 P CB 1.386 32.794 31.700 -0.486 0.000 0.961 123 I N 3.414 123.719 120.570 -0.442 0.000 2.406 123 I HA 0.327 4.497 4.170 0.000 0.000 0.290 123 I C -0.348 175.521 176.117 -0.413 0.000 0.999 123 I CA -0.901 60.214 61.300 -0.309 0.000 1.124 123 I CB 1.134 39.056 38.000 -0.131 0.000 1.289 123 I HN 0.280 nan 8.210 nan 0.000 0.441 124 Y N 3.230 123.518 120.300 -0.019 0.000 2.446 124 Y HA 0.391 4.942 4.550 0.000 0.000 0.338 124 Y C 0.645 176.541 175.900 -0.007 0.000 1.055 124 Y CA -0.859 57.232 58.100 -0.015 0.000 1.101 124 Y CB 1.801 40.254 38.460 -0.012 0.000 1.221 124 Y HN 0.452 nan 8.280 nan 0.000 0.460 125 S N 1.839 117.632 115.700 0.156 0.000 2.528 125 S HA 0.126 4.596 4.470 0.000 0.000 0.277 125 S C 0.705 175.357 174.600 0.086 0.000 1.297 125 S CA -0.579 57.677 58.200 0.092 0.000 1.052 125 S CB 0.333 63.571 63.200 0.065 0.000 0.917 125 S HN 0.660 nan 8.310 nan 0.000 0.492 126 L N 4.619 125.877 121.223 0.057 0.000 2.376 126 L HA 0.133 4.473 4.340 0.000 0.000 0.219 126 L C 2.367 179.250 176.870 0.023 0.000 1.133 126 L CA 1.398 56.258 54.840 0.033 0.000 0.816 126 L CB -1.037 41.036 42.059 0.024 0.000 0.933 126 L HN 0.888 nan 8.230 nan 0.000 0.449 127 E N 0.273 120.490 120.200 0.027 0.000 2.072 127 E HA -0.179 4.171 4.350 0.000 0.000 0.190 127 E C 1.001 177.613 176.600 0.020 0.000 0.982 127 E CA 1.347 57.759 56.400 0.020 0.000 0.803 127 E CB 0.237 29.949 29.700 0.020 0.000 0.755 127 E HN 0.624 nan 8.360 nan 0.000 0.453 128 N N -1.960 116.758 118.700 0.029 0.000 2.082 128 N HA 0.087 4.827 4.740 0.000 0.000 0.228 128 N C 0.858 176.387 175.510 0.033 0.000 1.341 128 N CA 0.713 53.780 53.050 0.028 0.000 0.873 128 N CB 0.670 39.176 38.487 0.032 0.000 1.137 128 N HN 0.194 nan 8.380 nan 0.000 0.505 129 G N 0.222 109.046 108.800 0.039 0.000 2.168 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 129 G C -0.399 174.563 174.900 0.103 0.000 0.977 129 G CA 0.497 45.613 45.100 0.025 0.000 0.659 129 G HN 0.454 nan 8.290 nan 0.000 0.533 130 E N 0.057 120.341 120.200 0.141 0.000 2.319 130 E HA 0.340 4.690 4.350 0.000 0.000 0.268 130 E C 0.666 177.416 176.600 0.250 0.000 1.050 130 E CA -0.776 55.736 56.400 0.187 0.000 0.878 130 E CB 1.175 30.949 29.700 0.124 0.000 1.066 130 E HN 0.418 nan 8.360 nan 0.000 0.406 131 R N 1.838 122.464 120.500 0.210 0.000 2.438 131 R HA 0.130 4.470 4.340 0.000 0.000 0.287 131 R C 0.768 177.026 176.300 -0.070 0.000 1.077 131 R CA 0.133 56.175 56.100 -0.098 0.000 1.034 131 R CB 0.190 30.280 30.300 -0.350 0.000 0.993 131 R HN 0.589 nan 8.270 nan 0.000 0.459 132 I N 0.467 120.958 120.570 -0.131 0.000 4.225 132 I HA 0.240 4.410 4.170 0.000 0.000 0.327 132 I C -0.040 176.050 176.117 -0.045 0.000 1.422 132 I CA -0.531 60.752 61.300 -0.028 0.000 1.150 132 I CB 0.523 38.520 38.000 -0.005 0.000 1.192 132 I HN 0.433 nan 8.210 nan 0.000 0.440 133 N N 0.286 118.903 118.700 -0.139 0.000 2.541 133 N HA 0.113 4.853 4.740 0.000 0.000 0.297 133 N C -0.361 175.089 175.510 -0.100 0.000 1.503 133 N CA -0.398 52.599 53.050 -0.088 0.000 0.919 133 N CB -0.463 37.969 38.487 -0.092 0.000 1.305 133 N HN 0.252 nan 8.380 nan 0.000 0.501 134 H N 0.537 119.580 119.070 -0.046 0.000 3.038 134 H HA 0.085 4.641 4.556 0.000 0.000 0.338 134 H C 1.130 176.440 175.328 -0.029 0.000 1.041 134 H CA 1.047 57.071 56.048 -0.039 0.000 1.394 134 H CB 0.785 30.533 29.762 -0.024 0.000 1.357 134 H HN 0.403 nan 8.280 nan 0.000 0.600 135 G N 2.195 111.047 108.800 0.087 0.000 2.554 135 G HA2 0.205 4.165 3.960 0.000 0.000 0.238 135 G HA3 0.205 4.165 3.960 0.000 0.000 0.238 135 G C -0.360 174.571 174.900 0.052 0.000 1.259 135 G CA -0.288 44.839 45.100 0.044 0.000 0.843 135 G HN 0.522 nan 8.290 nan 0.000 0.582 136 K N 0.753 121.173 120.400 0.034 0.000 2.523 136 K HA 0.197 4.517 4.320 0.000 0.000 0.257 136 K C -1.452 175.162 176.600 0.025 0.000 0.932 136 K CA -0.954 55.350 56.287 0.030 0.000 0.812 136 K CB 2.198 34.717 32.500 0.031 0.000 1.326 136 K HN 0.393 nan 8.250 nan 0.000 0.433 137 D N 1.243 121.657 120.400 0.023 0.000 2.423 137 D HA 0.079 4.719 4.640 0.000 0.000 0.238 137 D C -0.482 175.833 176.300 0.026 0.000 1.142 137 D CA 0.122 54.136 54.000 0.024 0.000 0.884 137 D CB 0.824 41.637 40.800 0.022 0.000 1.199 137 D HN -0.001 nan 8.370 nan 0.000 0.438 138 V N 3.362 123.292 119.914 0.028 0.000 2.417 138 V HA 0.363 4.483 4.120 0.000 0.000 0.291 138 V C 0.247 176.360 176.094 0.032 0.000 1.024 138 V CA -0.655 61.662 62.300 0.028 0.000 0.861 138 V CB 1.225 33.063 31.823 0.024 0.000 0.985 138 V HN 0.352 nan 8.190 nan 0.000 0.436 139 I N 6.261 126.852 120.570 0.037 0.000 2.382 139 I HA 0.483 4.653 4.170 0.000 0.000 0.285 139 I C -0.646 175.498 176.117 0.046 0.000 1.007 139 I CA -0.280 61.044 61.300 0.041 0.000 1.142 139 I CB 1.669 39.695 38.000 0.043 0.000 1.289 139 I HN 0.426 nan 8.210 nan 0.000 0.453 140 I N 5.563 126.157 120.570 0.041 0.000 2.354 140 I HA 0.357 4.527 4.170 0.000 0.000 0.286 140 I C 1.000 177.152 176.117 0.058 0.000 1.007 140 I CA -0.218 61.106 61.300 0.040 0.000 1.167 140 I CB 1.588 39.596 38.000 0.013 0.000 1.320 140 I HN 0.616 nan 8.210 nan 0.000 0.458 141 G N 5.232 114.076 108.800 0.074 0.000 2.570 141 G HA2 0.112 4.072 3.960 0.000 0.000 0.276 141 G HA3 0.112 4.072 3.960 0.000 0.000 0.276 141 G C 0.059 175.034 174.900 0.124 0.000 1.346 141 G CA -0.550 44.608 45.100 0.097 0.000 1.034 141 G HN 0.566 nan 8.290 nan 0.000 0.512 142 N N -0.548 118.246 118.700 0.156 0.000 2.479 142 N HA 0.099 4.840 4.740 0.000 0.000 0.257 142 N C 0.322 176.004 175.510 0.287 0.000 1.232 142 N CA 0.144 53.320 53.050 0.210 0.000 0.920 142 N CB 0.301 38.923 38.487 0.226 0.000 1.105 142 N HN 0.722 nan 8.380 nan 0.000 0.444 143 H N -1.259 117.915 119.070 0.174 0.000 2.592 143 H HA -0.154 4.402 4.556 0.000 0.000 0.323 143 H C -1.330 174.262 175.328 0.440 0.000 1.117 143 H CA 0.217 56.371 56.048 0.177 0.000 1.120 143 H CB -1.122 28.477 29.762 -0.273 0.000 1.561 143 H HN 0.166 nan 8.280 nan 0.000 0.409 144 V N 2.391 122.500 119.914 0.325 0.000 2.435 144 V HA 0.223 4.343 4.120 0.000 0.000 0.290 144 V C -0.145 175.939 176.094 -0.018 0.000 1.030 144 V CA -0.369 62.041 62.300 0.183 0.000 0.881 144 V CB 1.303 33.170 31.823 0.073 0.000 0.983 144 V HN 0.570 nan 8.190 nan 0.000 0.445 145 W N 7.421 128.353 121.300 -0.613 0.000 2.318 145 W HA 0.612 5.271 4.660 -0.000 0.000 0.315 145 W C -1.379 174.816 176.519 -0.539 0.000 1.033 145 W CA -1.675 55.093 57.345 -0.962 0.000 1.275 145 W CB 0.952 29.271 29.460 -1.901 0.000 1.250 145 W HN 0.368 nan 8.180 nan 0.000 0.421 146 L N 7.444 128.634 121.223 -0.055 0.000 2.257 146 L HA 0.492 4.833 4.340 0.000 0.000 0.290 146 L C 1.265 178.063 176.870 -0.119 0.000 1.044 146 L CA -0.734 54.012 54.840 -0.157 0.000 0.810 146 L CB 0.592 42.601 42.059 -0.083 0.000 1.193 146 L HN 0.594 nan 8.230 nan 0.000 0.425 147 G N 3.154 111.744 108.800 -0.349 0.000 2.683 147 G HA2 0.171 4.131 3.960 0.000 0.000 0.260 147 G HA3 0.171 4.131 3.960 0.000 0.000 0.260 147 G C 0.166 175.019 174.900 -0.079 0.000 1.238 147 G CA -0.695 44.275 45.100 -0.217 0.000 0.934 147 G HN 0.507 nan 8.290 nan 0.000 0.534 148 R N -0.011 120.468 120.500 -0.035 0.000 2.587 148 R HA -0.102 4.238 4.340 0.000 0.000 0.268 148 R C 0.457 176.617 176.300 -0.233 0.000 0.978 148 R CA 0.695 56.755 56.100 -0.066 0.000 1.097 148 R CB -0.477 29.810 30.300 -0.021 0.000 0.917 148 R HN 0.716 nan 8.270 nan 0.000 0.414 149 N N -1.046 117.510 118.700 -0.239 0.000 2.714 149 N HA -0.196 4.545 4.740 0.000 0.000 0.252 149 N C -0.828 174.521 175.510 -0.269 0.000 1.014 149 N CA 0.525 53.365 53.050 -0.349 0.000 0.735 149 N CB -0.777 37.256 38.487 -0.757 0.000 0.924 149 N HN 0.240 nan 8.380 nan 0.000 0.540 150 V N 0.045 119.883 119.914 -0.126 0.000 2.567 150 V HA 0.432 4.552 4.120 0.000 0.000 0.289 150 V C 0.798 176.873 176.094 -0.033 0.000 1.049 150 V CA -0.105 62.148 62.300 -0.078 0.000 0.969 150 V CB 1.967 33.746 31.823 -0.074 0.000 0.995 150 V HN 0.233 nan 8.190 nan 0.000 0.471 151 T N 6.063 120.591 114.554 -0.043 0.000 2.809 151 T HA 0.554 4.904 4.350 0.000 0.000 0.284 151 T C -0.615 174.050 174.700 -0.058 0.000 0.992 151 T CA -0.241 61.832 62.100 -0.045 0.000 0.957 151 T CB 0.696 69.521 68.868 -0.072 0.000 0.942 151 T HN 0.271 nan 8.240 nan 0.000 0.439 152 I N 4.945 125.493 120.570 -0.037 0.000 2.382 152 I HA 0.418 4.588 4.170 0.000 0.000 0.285 152 I C 0.004 176.090 176.117 -0.051 0.000 1.007 152 I CA -0.544 60.735 61.300 -0.036 0.000 1.142 152 I CB 1.052 39.047 38.000 -0.009 0.000 1.289 152 I HN 0.474 nan 8.210 nan 0.000 0.453 153 L N 5.165 126.333 121.223 -0.092 0.000 2.397 153 L HA 0.479 4.820 4.340 0.000 0.000 0.266 153 L C 0.746 177.592 176.870 -0.040 0.000 1.040 153 L CA -1.177 53.599 54.840 -0.107 0.000 0.800 153 L CB 1.020 42.926 42.059 -0.255 0.000 1.324 153 L HN 0.543 nan 8.230 nan 0.000 0.469 154 K N 0.009 120.396 120.400 -0.022 0.000 2.489 154 K HA 0.172 4.492 4.320 0.000 0.000 0.278 154 K C 0.731 177.344 176.600 0.022 0.000 1.000 154 K CA 0.413 56.704 56.287 0.007 0.000 1.012 154 K CB 0.054 32.562 32.500 0.014 0.000 0.903 154 K HN 0.793 nan 8.250 nan 0.000 0.485 155 G N 1.067 109.882 108.800 0.024 0.000 2.184 155 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 155 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 155 G C 0.067 174.986 174.900 0.030 0.000 0.975 155 G CA 0.100 45.216 45.100 0.028 0.000 0.642 155 G HN 0.526 nan 8.290 nan 0.000 0.536 156 V N 1.020 120.954 119.914 0.033 0.000 2.508 156 V HA 0.362 4.482 4.120 0.000 0.000 0.281 156 V C 0.909 177.037 176.094 0.055 0.000 1.041 156 V CA -0.072 62.257 62.300 0.048 0.000 1.016 156 V CB 1.073 32.930 31.823 0.056 0.000 0.984 156 V HN 0.421 nan 8.190 nan 0.000 0.478 157 C N 7.000 126.340 119.300 0.067 0.000 2.322 157 C HA 0.581 5.041 4.460 0.000 0.000 0.324 157 C C 0.174 175.231 174.990 0.112 0.000 1.284 157 C CA -0.820 58.242 59.018 0.074 0.000 1.606 157 C CB 0.023 27.800 27.740 0.061 0.000 2.251 157 C HN 0.690 nan 8.230 nan 0.000 0.502 158 I N 5.767 126.395 120.570 0.097 0.000 2.339 158 I HA 0.311 4.481 4.170 0.000 0.000 0.290 158 I C -2.063 174.108 176.117 0.091 0.000 0.994 158 I CA -1.685 59.675 61.300 0.101 0.000 1.191 158 I CB 1.353 39.390 38.000 0.061 0.000 1.343 158 I HN 0.339 nan 8.210 nan 0.000 0.458 159 P HA 0.077 nan 4.420 nan 0.000 0.274 159 P C -0.748 176.611 177.300 0.100 0.000 1.260 159 P CA -0.449 62.709 63.100 0.096 0.000 0.793 159 P CB 0.365 32.123 31.700 0.097 0.000 1.048 160 N N 1.396 120.166 118.700 0.117 0.000 2.441 160 N HA -0.033 4.707 4.740 0.000 0.000 0.251 160 N C 0.436 176.018 175.510 0.121 0.000 1.242 160 N CA 0.442 53.582 53.050 0.150 0.000 0.898 160 N CB -0.850 37.754 38.487 0.194 0.000 1.100 160 N HN 0.497 nan 8.380 nan 0.000 0.443 161 N N -0.212 118.558 118.700 0.116 0.000 2.696 161 N HA -0.188 4.552 4.740 0.000 0.000 0.256 161 N C -1.837 173.768 175.510 0.158 0.000 1.031 161 N CA 0.359 53.448 53.050 0.065 0.000 0.730 161 N CB -0.831 37.489 38.487 -0.277 0.000 0.894 161 N HN 0.244 nan 8.380 nan 0.000 0.544 162 V N 0.818 120.845 119.914 0.189 0.000 2.769 162 V HA 0.642 4.762 4.120 0.000 0.000 0.312 162 V C 0.184 176.278 176.094 -0.000 0.000 1.061 162 V CA -0.867 61.471 62.300 0.064 0.000 0.931 162 V CB 2.268 34.085 31.823 -0.011 0.000 1.010 162 V HN 0.090 nan 8.190 nan 0.000 0.433 163 V N 4.218 124.054 119.914 -0.130 0.000 2.459 163 V HA 0.544 4.665 4.120 0.000 0.000 0.295 163 V C -0.397 175.463 176.094 -0.390 0.000 1.029 163 V CA -0.650 61.427 62.300 -0.371 0.000 0.874 163 V CB 1.891 33.448 31.823 -0.443 0.000 0.985 163 V HN 0.574 nan 8.190 nan 0.000 0.438 164 V N 3.409 123.049 119.914 -0.457 0.000 2.384 164 V HA 0.615 4.735 4.120 0.000 0.000 0.287 164 V C 0.860 176.708 176.094 -0.410 0.000 1.020 164 V CA -0.437 61.649 62.300 -0.356 0.000 0.850 164 V CB 1.556 33.230 31.823 -0.248 0.000 0.987 164 V HN 0.997 nan 8.190 nan 0.000 0.436 165 G N 2.673 111.280 108.800 -0.323 0.000 2.491 165 G HA2 0.296 4.257 3.960 0.000 0.000 0.242 165 G HA3 0.296 4.257 3.960 0.000 0.000 0.242 165 G C 0.422 175.209 174.900 -0.189 0.000 1.266 165 G CA 0.094 45.022 45.100 -0.285 0.000 0.844 165 G HN 0.869 nan 8.290 nan 0.000 0.571 166 S N 1.034 116.643 115.700 -0.151 0.000 2.573 166 S HA -0.076 4.394 4.470 0.000 0.000 0.297 166 S C 1.130 175.786 174.600 0.093 0.000 1.280 166 S CA 0.691 58.872 58.200 -0.032 0.000 1.061 166 S CB -0.262 62.978 63.200 0.067 0.000 0.812 166 S HN 0.885 nan 8.310 nan 0.000 0.500 167 H N 0.392 119.428 119.070 -0.057 0.000 3.366 167 H HA -0.134 4.422 4.556 0.000 0.000 0.233 167 H C 0.181 175.488 175.328 -0.035 0.000 1.102 167 H CA 1.173 57.199 56.048 -0.036 0.000 1.184 167 H CB -2.545 27.201 29.762 -0.027 0.000 1.216 167 H HN 0.694 nan 8.280 nan 0.000 0.317 168 T N 1.679 116.245 114.554 0.019 0.000 2.901 168 T HA 0.336 4.687 4.350 0.000 0.000 0.301 168 T C 0.861 175.561 174.700 -0.001 0.000 1.012 168 T CA -0.263 61.841 62.100 0.005 0.000 1.135 168 T CB 2.174 71.019 68.868 -0.038 0.000 0.936 168 T HN 0.032 nan 8.240 nan 0.000 0.539 169 V N 4.623 124.553 119.914 0.026 0.000 2.370 169 V HA 0.319 4.439 4.120 0.000 0.000 0.283 169 V C -0.312 175.797 176.094 0.025 0.000 1.023 169 V CA -0.771 61.526 62.300 -0.006 0.000 0.857 169 V CB 1.124 32.950 31.823 0.005 0.000 0.985 169 V HN 0.602 nan 8.190 nan 0.000 0.443 170 L N 5.316 126.528 121.223 -0.017 0.000 2.264 170 L HA 0.424 4.764 4.340 0.000 0.000 0.289 170 L C 0.132 176.980 176.870 -0.037 0.000 1.044 170 L CA 0.364 55.242 54.840 0.062 0.000 0.807 170 L CB 1.027 43.146 42.059 0.101 0.000 1.192 170 L HN 0.575 nan 8.230 nan 0.000 0.425 171 Y N 1.400 121.733 120.300 0.056 0.000 2.535 171 Y HA 0.285 4.835 4.550 0.000 0.000 0.266 171 Y C 0.550 176.447 175.900 -0.005 0.000 1.088 171 Y CA 0.113 58.225 58.100 0.020 0.000 1.285 171 Y CB 0.632 39.096 38.460 0.007 0.000 1.166 171 Y HN 0.395 nan 8.280 nan 0.000 0.525 172 K N -0.577 119.897 120.400 0.123 0.000 2.395 172 K HA 0.494 4.814 4.320 0.000 0.000 0.247 172 K C -0.509 176.041 176.600 -0.082 0.000 0.973 172 K CA -0.852 55.419 56.287 -0.026 0.000 0.828 172 K CB 2.123 34.531 32.500 -0.154 0.000 1.272 172 K HN -0.267 nan 8.250 nan 0.000 0.439 173 S N 0.858 116.495 115.700 -0.105 0.000 2.592 173 S HA 0.385 4.855 4.470 0.000 0.000 0.271 173 S C -0.601 173.859 174.600 -0.233 0.000 1.326 173 S CA -0.348 57.824 58.200 -0.047 0.000 1.024 173 S CB 0.104 63.296 63.200 -0.014 0.000 0.921 173 S HN 0.270 nan 8.310 nan 0.000 0.527 174 F N 0.679 120.642 119.950 0.022 0.000 2.575 174 F HA 0.489 5.016 4.527 0.000 0.000 0.330 174 F C 1.289 177.103 175.800 0.023 0.000 1.056 174 F CA -0.760 57.253 58.000 0.021 0.000 0.964 174 F CB 1.567 40.578 39.000 0.017 0.000 1.258 174 F HN 0.470 nan 8.300 nan 0.000 0.484 175 K N -0.508 120.019 120.400 0.211 0.000 2.399 175 K HA 0.087 4.407 4.320 0.000 0.000 0.196 175 K C 0.070 176.742 176.600 0.120 0.000 1.117 175 K CA 0.075 56.437 56.287 0.126 0.000 0.965 175 K CB 0.565 33.113 32.500 0.079 0.000 0.983 175 K HN 0.519 nan 8.250 nan 0.000 0.531 176 E N 2.826 123.108 120.200 0.138 0.000 2.259 176 E HA 0.116 4.466 4.350 0.000 0.000 0.281 176 E C -2.430 174.217 176.600 0.079 0.000 1.037 176 E CA -2.136 54.322 56.400 0.097 0.000 0.854 176 E CB 1.052 30.807 29.700 0.092 0.000 1.051 176 E HN -0.050 nan 8.360 nan 0.000 0.409 177 P HA 0.235 nan 4.420 nan 0.000 0.287 177 P C -0.915 176.417 177.300 0.054 0.000 1.296 177 P CA -0.386 62.754 63.100 0.068 0.000 0.811 177 P CB 0.569 32.320 31.700 0.085 0.000 1.211 178 N N -3.480 115.251 118.700 0.053 0.000 2.747 178 N HA -0.132 4.608 4.740 0.000 0.000 0.249 178 N C -0.023 175.507 175.510 0.034 0.000 1.107 178 N CA 0.972 54.050 53.050 0.047 0.000 0.707 178 N CB -2.522 35.998 38.487 0.055 0.000 1.054 178 N HN 0.747 nan 8.380 nan 0.000 0.555 179 C N -3.527 115.780 119.300 0.012 0.000 3.044 179 C HA 0.871 5.332 4.460 0.000 0.000 0.315 179 C C 0.395 175.341 174.990 -0.074 0.000 1.320 179 C CA -0.947 58.055 59.018 -0.027 0.000 1.582 179 C CB 1.920 29.635 27.740 -0.042 0.000 2.039 179 C HN 0.038 nan 8.230 nan 0.000 0.466 180 V N 1.687 121.538 119.914 -0.105 0.000 2.581 180 V HA 0.595 4.715 4.120 0.000 0.000 0.303 180 V C -0.200 175.765 176.094 -0.215 0.000 1.041 180 V CA -0.300 61.901 62.300 -0.164 0.000 0.907 180 V CB 1.548 33.282 31.823 -0.148 0.000 0.994 180 V HN 0.812 nan 8.190 nan 0.000 0.442 181 I N 3.504 123.906 120.570 -0.280 0.000 2.466 181 I HA 0.846 5.016 4.170 0.000 0.000 0.289 181 I C 0.039 176.014 176.117 -0.237 0.000 1.026 181 I CA -0.293 60.808 61.300 -0.331 0.000 1.078 181 I CB 1.896 39.556 38.000 -0.567 0.000 1.249 181 I HN 0.789 nan 8.210 nan 0.000 0.429 182 A N 4.106 126.832 122.820 -0.157 0.000 2.515 182 A HA 0.982 5.302 4.320 0.000 0.000 0.299 182 A C -0.287 177.273 177.584 -0.039 0.000 1.179 182 A CA -0.227 51.749 52.037 -0.101 0.000 0.656 182 A CB 1.157 20.093 19.000 -0.108 0.000 1.306 182 A HN 1.337 nan 8.150 nan 0.000 0.459 183 G N -1.252 107.538 108.800 -0.017 0.000 2.756 183 G HA2 0.434 4.394 3.960 0.000 0.000 0.678 183 G HA3 0.434 4.394 3.960 0.000 0.000 0.678 183 G C -0.135 174.790 174.900 0.042 0.000 1.349 183 G CA 0.490 45.597 45.100 0.011 0.000 0.847 183 G HN 2.310 nan 8.290 nan 0.000 0.548 184 S N 0.645 116.373 115.700 0.045 0.000 2.776 184 S HA 0.704 5.174 4.470 0.000 0.000 0.284 184 S C -1.949 172.680 174.600 0.048 0.000 1.160 184 S CA -0.333 57.905 58.200 0.063 0.000 1.051 184 S CB 1.079 64.314 63.200 0.058 0.000 1.037 184 S HN 0.892 nan 8.310 nan 0.000 0.485 185 P HA 0.416 nan 4.420 nan 0.000 0.269 185 P C -0.352 177.017 177.300 0.116 0.000 1.215 185 P CA -0.461 62.689 63.100 0.084 0.000 0.780 185 P CB 0.291 32.023 31.700 0.053 0.000 0.898 186 A N 2.181 125.103 122.820 0.171 0.000 2.531 186 A HA 0.290 4.610 4.320 0.000 0.000 0.236 186 A C 0.338 178.104 177.584 0.303 0.000 1.062 186 A CA 0.531 52.693 52.037 0.208 0.000 0.760 186 A CB -0.371 18.800 19.000 0.285 0.000 0.995 186 A HN 0.618 nan 8.150 nan 0.000 0.501 187 K N 1.573 122.074 120.400 0.169 0.000 2.551 187 K HA 0.509 4.829 4.320 0.000 0.000 0.269 187 K C -1.158 175.430 176.600 -0.019 0.000 0.949 187 K CA -0.692 55.699 56.287 0.175 0.000 0.849 187 K CB 1.452 34.016 32.500 0.107 0.000 1.411 187 K HN 0.655 nan 8.250 nan 0.000 0.432 188 I N 4.022 124.600 120.570 0.014 0.000 2.587 188 I HA -0.041 4.129 4.170 0.000 0.000 0.284 188 I C 1.184 177.279 176.117 -0.036 0.000 1.134 188 I CA 0.093 61.348 61.300 -0.076 0.000 1.410 188 I CB 0.701 38.702 38.000 0.001 0.000 1.392 188 I HN 0.482 nan 8.210 nan 0.000 0.545 189 V N 2.315 122.189 119.914 -0.067 0.000 3.604 189 V HA 0.365 4.485 4.120 0.000 0.000 0.277 189 V C 0.166 176.237 176.094 -0.039 0.000 1.399 189 V CA 0.113 62.387 62.300 -0.044 0.000 1.034 189 V CB 0.070 31.859 31.823 -0.056 0.000 0.824 189 V HN 0.712 nan 8.190 nan 0.000 0.439 190 K N 0.699 121.071 120.400 -0.047 0.000 2.543 190 K HA 0.584 4.904 4.320 0.000 0.000 0.255 190 K C -1.250 175.337 176.600 -0.022 0.000 0.934 190 K CA -0.216 56.053 56.287 -0.029 0.000 0.810 190 K CB 2.356 34.835 32.500 -0.034 0.000 1.315 190 K HN 0.440 nan 8.250 nan 0.000 0.433 191 E N 1.986 122.184 120.200 -0.003 0.000 2.277 191 E HA 0.385 4.735 4.350 0.000 0.000 0.266 191 E C -0.889 175.723 176.600 0.019 0.000 0.901 191 E CA -1.096 55.309 56.400 0.009 0.000 0.782 191 E CB 1.403 31.113 29.700 0.017 0.000 1.228 191 E HN 0.698 nan 8.360 nan 0.000 0.424 192 N N 0.577 119.294 118.700 0.028 0.000 2.771 192 N HA -0.158 4.582 4.740 0.000 0.000 0.249 192 N C -1.474 174.059 175.510 0.038 0.000 1.069 192 N CA 0.558 53.630 53.050 0.037 0.000 0.688 192 N CB -1.244 37.263 38.487 0.035 0.000 0.928 192 N HN 0.472 nan 8.380 nan 0.000 0.551 193 I N -3.971 116.624 120.570 0.042 0.000 3.206 193 I HA 0.907 5.077 4.170 0.000 0.000 0.313 193 I C -0.429 175.721 176.117 0.055 0.000 1.103 193 I CA -1.284 60.046 61.300 0.051 0.000 0.985 193 I CB 2.089 40.126 38.000 0.061 0.000 1.240 193 I HN -0.159 nan 8.210 nan 0.000 0.464 194 V N 3.827 123.777 119.914 0.060 0.000 2.711 194 V HA 0.561 4.681 4.120 0.000 0.000 0.304 194 V C -1.488 174.666 176.094 0.100 0.000 1.097 194 V CA -0.330 61.973 62.300 0.004 0.000 0.906 194 V CB 1.751 33.535 31.823 -0.066 0.000 1.015 194 V HN 0.988 nan 8.190 nan 0.000 0.427 195 W N 5.378 126.731 121.300 0.088 0.000 2.436 195 W HA 0.908 5.568 4.660 0.000 0.000 0.347 195 W C -0.225 176.361 176.519 0.113 0.000 1.136 195 W CA -0.391 57.031 57.345 0.128 0.000 1.286 195 W CB 1.439 31.049 29.460 0.250 0.000 1.253 195 W HN 0.875 nan 8.180 nan 0.000 0.617 196 G N 1.059 109.994 108.800 0.225 0.000 2.798 196 G HA2 0.417 4.377 3.960 0.000 0.000 0.286 196 G HA3 0.417 4.377 3.960 0.000 0.000 0.286 196 G C 0.012 174.947 174.900 0.059 0.000 1.389 196 G CA -0.999 44.081 45.100 -0.033 0.000 0.894 196 G HN 0.536 nan 8.290 nan 0.000 0.488 197 R N -0.802 119.639 120.500 -0.098 0.000 2.173 197 R HA 0.126 4.466 4.340 0.000 0.000 0.208 197 R C -0.035 176.125 176.300 -0.234 0.000 1.035 197 R CA 0.533 56.551 56.100 -0.138 0.000 1.004 197 R CB 0.131 30.361 30.300 -0.116 0.000 0.917 197 R HN 0.124 nan 8.270 nan 0.000 0.462 198 K N 0.965 121.166 120.400 -0.331 0.000 2.339 198 K HA 0.231 4.551 4.320 0.000 0.000 0.264 198 K C 0.360 176.751 176.600 -0.348 0.000 0.986 198 K CA -0.146 55.818 56.287 -0.539 0.000 0.866 198 K CB 1.602 33.478 32.500 -1.040 0.000 1.103 198 K HN 0.015 nan 8.250 nan 0.000 0.441 199 M N 1.533 121.007 119.600 -0.210 0.000 2.630 199 M HA -0.086 4.394 4.480 0.000 0.000 0.254 199 M C 0.873 177.194 176.300 0.034 0.000 1.092 199 M CA 1.266 56.541 55.300 -0.042 0.000 1.087 199 M CB -0.312 32.297 32.600 0.016 0.000 1.453 199 M HN 0.573 nan 8.290 nan 0.000 0.509 200 Y N -2.165 118.204 120.300 0.115 0.000 2.511 200 Y HA 0.201 4.751 4.550 -0.000 0.000 0.279 200 Y C 0.503 176.419 175.900 0.027 0.000 1.157 200 Y CA -0.507 57.631 58.100 0.063 0.000 1.300 200 Y CB -1.193 37.287 38.460 0.034 0.000 1.052 200 Y HN 0.143 nan 8.280 nan 0.000 0.529 201 H N 1.880 120.957 119.070 0.010 0.000 2.782 201 H HA 0.177 4.733 4.556 0.000 0.000 0.285 201 H C 0.827 176.180 175.328 0.042 0.000 1.093 201 H CA 0.457 56.544 56.048 0.064 0.000 1.410 201 H CB 1.442 31.198 29.762 -0.010 0.000 1.439 201 H HN 0.445 nan 8.280 nan 0.000 0.469 202 S N 2.008 117.789 115.700 0.136 0.000 2.446 202 S HA -0.053 4.417 4.470 0.000 0.000 0.225 202 S C 1.148 175.801 174.600 0.089 0.000 1.016 202 S CA 0.402 58.661 58.200 0.099 0.000 0.943 202 S CB 0.107 63.354 63.200 0.079 0.000 0.786 202 S HN 0.674 nan 8.310 nan 0.000 0.508 203 T N -1.021 113.595 114.554 0.105 0.000 2.926 203 T HA 0.564 4.914 4.350 0.000 0.000 0.289 203 T C 1.142 175.855 174.700 0.022 0.000 1.054 203 T CA -0.580 61.559 62.100 0.065 0.000 1.015 203 T CB 1.403 70.359 68.868 0.147 0.000 1.167 203 T HN 0.220 nan 8.240 nan 0.000 0.526 204 M N -0.441 119.065 119.600 -0.158 0.000 2.374 204 M HA 0.081 4.562 4.480 0.000 0.000 0.264 204 M C 1.138 177.399 176.300 -0.065 0.000 1.067 204 M CA 1.239 56.446 55.300 -0.156 0.000 1.103 204 M CB -0.963 31.495 32.600 -0.236 0.000 1.402 204 M HN 0.679 nan 8.290 nan 0.000 0.444 205 Y N 1.517 121.864 120.300 0.079 0.000 2.509 205 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 205 Y C 1.351 177.339 175.900 0.147 0.000 1.133 205 Y CA 0.366 58.524 58.100 0.097 0.000 1.283 205 Y CB -0.181 38.262 38.460 -0.028 0.000 1.001 205 Y HN 0.364 nan 8.280 nan 0.000 0.555 206 D N -0.452 120.119 120.400 0.285 0.000 2.328 206 D HA -0.016 4.624 4.640 0.000 0.000 0.221 206 D C -0.273 176.351 176.300 0.540 0.000 1.072 206 D CA 0.536 54.712 54.000 0.293 0.000 0.850 206 D CB 0.146 41.063 40.800 0.195 0.000 0.922 206 D HN 0.227 nan 8.370 nan 0.000 0.516 207 D N 0.359 120.974 120.400 0.358 0.000 2.453 207 D HA 0.184 4.824 4.640 0.000 0.000 0.238 207 D C -1.802 174.535 176.300 0.062 0.000 1.088 207 D CA -2.325 51.743 54.000 0.112 0.000 0.854 207 D CB 2.247 42.908 40.800 -0.231 0.000 1.076 207 D HN -0.235 nan 8.370 nan 0.000 0.533 208 P HA -0.111 nan 4.420 nan 0.000 0.217 208 P C 1.098 178.374 177.300 -0.040 0.000 1.148 208 P CA 1.084 64.209 63.100 0.041 0.000 0.828 208 P CB 0.252 31.983 31.700 0.052 0.000 0.783 209 T N -0.690 113.817 114.554 -0.078 0.000 2.929 209 T HA -0.038 4.312 4.350 0.000 0.000 0.271 209 T C 1.477 176.081 174.700 -0.160 0.000 1.085 209 T CA 0.916 62.946 62.100 -0.118 0.000 1.125 209 T CB -0.534 68.258 68.868 -0.127 0.000 0.874 209 T HN 0.152 nan 8.240 nan 0.000 0.494 210 L N 0.485 121.623 121.223 -0.141 0.000 2.554 210 L HA 0.181 4.521 4.340 0.000 0.000 0.225 210 L C 2.104 178.760 176.870 -0.357 0.000 1.104 210 L CA 0.112 54.880 54.840 -0.120 0.000 0.866 210 L CB -0.516 41.516 42.059 -0.045 0.000 1.047 210 L HN 0.277 nan 8.230 nan 0.000 0.468 211 N N 1.308 119.762 118.700 -0.408 0.000 2.144 211 N HA -0.283 4.458 4.740 0.000 0.000 0.195 211 N C 1.323 176.294 175.510 -0.898 0.000 1.006 211 N CA 2.085 54.713 53.050 -0.703 0.000 0.880 211 N CB -0.157 38.147 38.487 -0.304 0.000 1.018 211 N HN 0.602 nan 8.380 nan 0.000 0.443 212 E N 0.446 120.201 120.200 -0.741 0.000 2.150 212 E HA -0.105 4.245 4.350 0.000 0.000 0.193 212 E C 1.268 177.466 176.600 -0.671 0.000 0.985 212 E CA 0.887 56.850 56.400 -0.728 0.000 0.814 212 E CB -0.365 28.793 29.700 -0.903 0.000 0.752 212 E HN 0.445 nan 8.360 nan 0.000 0.466 213 F N 0.228 119.933 119.950 -0.409 0.000 2.661 213 F HA -0.018 4.509 4.527 0.000 0.000 0.298 213 F C 1.562 177.289 175.800 -0.121 0.000 1.137 213 F CA 0.357 58.207 58.000 -0.250 0.000 1.454 213 F CB 0.012 38.851 39.000 -0.269 0.000 1.103 213 F HN 0.156 nan 8.300 nan 0.000 0.577 214 Y N -1.562 118.761 120.300 0.039 0.000 2.430 214 Y HA 0.443 4.993 4.550 0.000 0.000 0.248 214 Y C 0.726 176.643 175.900 0.028 0.000 1.108 214 Y CA -1.662 56.458 58.100 0.033 0.000 1.264 214 Y CB -0.980 37.489 38.460 0.014 0.000 1.172 214 Y HN -0.251 nan 8.280 nan 0.000 0.520 215 K N 0.000 120.361 120.400 -0.066 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 215 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543