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 1y1m_1_B DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TGPXXXXXXX DATA SEQUENCE XXXTVPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QEXXXXXXXK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KCDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW V 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.307 176.300 0.011 0.000 0.893 5 R CA 0.000 56.123 56.100 0.038 0.000 0.921 5 R CB 0.000 30.312 30.300 0.019 0.000 0.687 6 L N 4.333 125.530 121.223 -0.043 0.000 2.453 6 L HA 0.237 4.563 4.340 -0.023 0.000 0.272 6 L C 0.297 177.145 176.870 -0.037 0.000 1.182 6 L CA 0.238 54.978 54.840 -0.168 0.000 0.858 6 L CB 0.659 42.385 42.059 -0.555 0.000 1.120 6 L HN 0.478 nan 8.230 nan 0.000 0.474 7 K N 4.435 124.818 120.400 -0.029 0.000 2.267 7 K HA 0.401 4.708 4.320 -0.023 0.000 0.282 7 K C -0.656 175.959 176.600 0.025 0.000 1.078 7 K CA -0.461 55.862 56.287 0.061 0.000 0.903 7 K CB 0.947 33.503 32.500 0.094 0.000 1.111 7 K HN 0.352 nan 8.250 nan 0.000 0.475 8 I N 3.693 124.285 120.570 0.038 0.000 2.336 8 I HA 0.218 4.375 4.170 -0.023 0.000 0.292 8 I C 0.073 176.077 176.117 -0.188 0.000 0.991 8 I CA -0.730 60.529 61.300 -0.068 0.000 1.227 8 I CB 1.298 39.264 38.000 -0.057 0.000 1.366 8 I HN 0.252 nan 8.210 nan 0.000 0.466 9 V N 6.553 126.294 119.914 -0.287 0.000 2.581 9 V HA 0.724 4.831 4.120 -0.023 0.000 0.303 9 V C -0.107 175.796 176.094 -0.319 0.000 1.041 9 V CA 0.143 62.127 62.300 -0.526 0.000 0.907 9 V CB 2.110 33.651 31.823 -0.469 0.000 0.994 9 V HN 1.000 nan 8.190 nan 0.000 0.442 10 T N 5.553 119.920 114.554 -0.312 0.000 2.654 10 T HA 0.668 5.004 4.350 -0.023 0.000 0.289 10 T C -1.483 173.070 174.700 -0.245 0.000 1.062 10 T CA -0.330 61.630 62.100 -0.233 0.000 1.041 10 T CB 1.495 70.263 68.868 -0.167 0.000 1.417 10 T HN 0.797 nan 8.240 nan 0.000 0.510 11 I N 0.554 120.979 120.570 -0.241 0.000 2.918 11 I HA 0.450 4.606 4.170 -0.023 0.000 0.301 11 I C -1.350 174.694 176.117 -0.123 0.000 1.312 11 I CA -0.973 60.178 61.300 -0.248 0.000 1.007 11 I CB 2.070 39.743 38.000 -0.545 0.000 1.281 11 I HN 0.883 nan 8.210 nan 0.000 0.440 12 H N 5.258 124.238 119.070 -0.150 0.000 3.082 12 H HA 0.375 4.918 4.556 -0.022 0.000 0.275 12 H C -0.937 174.359 175.328 -0.054 0.000 1.032 12 H CA 0.664 56.651 56.048 -0.103 0.000 1.477 12 H CB 0.425 30.146 29.762 -0.069 0.000 1.520 12 H HN 0.492 nan 8.280 nan 0.000 0.521 13 Q N 4.049 123.660 119.800 -0.315 0.000 3.068 13 Q HA 0.182 4.509 4.340 -0.023 0.000 0.209 13 Q C -1.269 174.583 176.000 -0.247 0.000 0.802 13 Q CA -0.445 55.213 55.803 -0.241 0.000 0.848 13 Q CB 0.518 29.284 28.738 0.047 0.000 1.459 13 Q HN 0.805 nan 8.270 nan 0.000 0.455 14 E N 4.035 123.961 120.200 -0.456 0.000 2.398 14 E HA 0.096 4.432 4.350 -0.023 0.000 0.263 14 E C -1.733 174.550 176.600 -0.527 0.000 1.046 14 E CA -1.422 54.567 56.400 -0.685 0.000 0.908 14 E CB 0.818 30.076 29.700 -0.737 0.000 0.963 14 E HN 0.429 nan 8.360 nan 0.000 0.431 15 P HA 0.038 nan 4.420 nan 0.000 0.261 15 P C 0.187 177.110 177.300 -0.629 0.000 1.352 15 P CA 0.304 62.852 63.100 -0.919 0.000 0.891 15 P CB 0.171 31.225 31.700 -1.077 0.000 1.383 16 F N 0.257 119.993 119.950 -0.357 0.000 2.234 16 F HA -0.007 4.505 4.527 -0.024 0.000 0.296 16 F C 1.230 176.860 175.800 -0.284 0.000 1.089 16 F CA 1.051 58.895 58.000 -0.260 0.000 1.343 16 F CB -0.022 38.867 39.000 -0.185 0.000 1.040 16 F HN -0.293 nan 8.300 nan 0.000 0.498 17 V N -0.403 119.438 119.914 -0.121 0.000 2.532 17 V HA 0.243 4.349 4.120 -0.023 0.000 0.294 17 V C -1.299 174.701 176.094 -0.157 0.000 1.036 17 V CA -1.146 61.075 62.300 -0.132 0.000 0.876 17 V CB 0.977 32.757 31.823 -0.073 0.000 1.012 17 V HN -0.102 nan 8.190 nan 0.000 0.432 18 Y N 2.966 123.023 120.300 -0.404 0.000 2.352 18 Y HA 0.718 5.254 4.550 -0.023 0.000 0.326 18 Y C 0.225 175.886 175.900 -0.398 0.000 1.166 18 Y CA -0.792 57.053 58.100 -0.425 0.000 1.182 18 Y CB 1.996 39.830 38.460 -1.043 0.000 1.216 18 Y HN 0.378 nan 8.280 nan 0.000 0.474 19 V N 4.325 124.161 119.914 -0.130 0.000 2.482 19 V HA 0.479 4.585 4.120 -0.023 0.000 0.295 19 V C -0.589 175.452 176.094 -0.087 0.000 1.026 19 V CA -1.097 61.114 62.300 -0.147 0.000 0.856 19 V CB 1.412 33.093 31.823 -0.236 0.000 1.001 19 V HN 0.604 nan 8.190 nan 0.000 0.424 20 K N 4.249 124.669 120.400 0.034 0.000 2.443 20 K HA 0.652 4.958 4.320 -0.023 0.000 0.251 20 K C -2.986 173.652 176.600 0.064 0.000 0.972 20 K CA -2.240 54.096 56.287 0.082 0.000 0.833 20 K CB 2.665 35.288 32.500 0.204 0.000 1.317 20 K HN 0.245 nan 8.250 nan 0.000 0.441 21 P HA 0.068 nan 4.420 nan 0.000 0.272 21 P C -0.207 177.119 177.300 0.043 0.000 1.223 21 P CA -0.112 63.009 63.100 0.035 0.000 0.784 21 P CB 0.352 32.068 31.700 0.027 0.000 0.923 22 T N -0.432 114.141 114.554 0.032 0.000 2.788 22 T HA 0.406 4.743 4.350 -0.023 0.000 0.287 22 T C 0.751 175.464 174.700 0.022 0.000 1.007 22 T CA -0.648 61.468 62.100 0.028 0.000 1.005 22 T CB 0.188 69.068 68.868 0.020 0.000 1.012 22 T HN 0.163 nan 8.240 nan 0.000 0.530 23 M N 1.244 120.854 119.600 0.016 0.000 1.921 23 M HA 0.183 4.649 4.480 -0.023 0.000 0.243 23 M C 2.259 178.565 176.300 0.010 0.000 1.280 23 M CA -0.372 54.936 55.300 0.013 0.000 0.988 23 M CB 0.404 33.009 32.600 0.008 0.000 1.336 23 M HN 0.987 nan 8.290 nan 0.000 0.496 24 S N -0.077 115.629 115.700 0.009 0.000 2.419 24 S HA -0.158 4.298 4.470 -0.023 0.000 0.233 24 S C 0.894 175.497 174.600 0.005 0.000 1.016 24 S CA 1.568 59.773 58.200 0.008 0.000 0.974 24 S CB -0.646 62.558 63.200 0.007 0.000 0.786 24 S HN 0.803 nan 8.310 nan 0.000 0.492 25 D N 0.025 120.428 120.400 0.004 0.000 2.340 25 D HA 0.288 4.915 4.640 -0.023 0.000 0.217 25 D C 1.342 177.643 176.300 0.002 0.000 1.081 25 D CA 0.437 54.439 54.000 0.002 0.000 0.842 25 D CB -0.553 40.248 40.800 0.001 0.000 0.934 25 D HN 0.562 nan 8.370 nan 0.000 0.511 26 G N 0.184 108.987 108.800 0.004 0.000 2.179 26 G HA2 -0.278 3.669 3.960 -0.023 0.000 0.260 26 G HA3 -0.278 3.669 3.960 -0.023 0.000 0.260 26 G C 0.508 175.411 174.900 0.004 0.000 0.977 26 G CA 0.710 45.813 45.100 0.004 0.000 0.641 26 G HN 0.806 nan 8.290 nan 0.000 0.533 27 T N -2.376 112.179 114.554 0.002 0.000 2.897 27 T HA 0.609 4.945 4.350 -0.023 0.000 0.278 27 T C 0.441 175.141 174.700 0.000 0.000 0.981 27 T CA -0.192 61.907 62.100 -0.002 0.000 0.973 27 T CB 2.068 70.930 68.868 -0.009 0.000 1.092 27 T HN 0.606 nan 8.240 nan 0.000 0.543 28 c N 1.981 120.577 118.600 -0.007 0.000 2.307 28 c HA 0.534 5.091 4.570 -0.023 0.000 0.340 28 c C 0.730 174.795 174.090 -0.041 0.000 1.275 28 c CA -0.865 55.459 56.329 -0.009 0.000 1.811 28 c CB -0.070 42.440 42.510 -0.001 0.000 2.372 28 c HN 1.049 nan 8.230 nan 0.000 0.531 29 K N 2.714 123.091 120.400 -0.039 0.000 2.530 29 K HA -0.066 4.241 4.320 -0.023 0.000 0.280 29 K C 0.386 176.915 176.600 -0.118 0.000 1.004 29 K CA 0.553 56.807 56.287 -0.056 0.000 1.071 29 K CB 0.428 32.906 32.500 -0.038 0.000 0.876 29 K HN 0.827 nan 8.250 nan 0.000 0.487 30 E N 4.071 124.202 120.200 -0.114 0.000 2.265 30 E HA -0.003 4.333 4.350 -0.023 0.000 0.272 30 E C -0.928 175.506 176.600 -0.276 0.000 1.067 30 E CA 0.135 56.408 56.400 -0.213 0.000 0.900 30 E CB 0.572 30.197 29.700 -0.124 0.000 1.017 30 E HN 0.491 nan 8.360 nan 0.000 0.431 31 E N 2.965 122.875 120.200 -0.483 0.000 2.392 31 E HA 0.471 4.807 4.350 -0.023 0.000 0.269 31 E C -1.215 174.946 176.600 -0.731 0.000 0.924 31 E CA -0.834 55.322 56.400 -0.405 0.000 0.784 31 E CB 1.408 30.940 29.700 -0.280 0.000 1.292 31 E HN 0.307 nan 8.360 nan 0.000 0.447 32 F N -0.149 119.733 119.950 -0.114 0.000 2.603 32 F HA 0.312 4.825 4.527 -0.023 0.000 0.317 32 F C 0.723 176.444 175.800 -0.132 0.000 1.066 32 F CA -0.885 57.046 58.000 -0.114 0.000 0.941 32 F CB 1.643 40.592 39.000 -0.085 0.000 1.291 32 F HN 0.360 nan 8.300 nan 0.000 0.472 33 T N -1.911 112.660 114.554 0.029 0.000 2.754 33 T HA 0.263 4.599 4.350 -0.023 0.000 0.286 33 T C 1.252 175.939 174.700 -0.022 0.000 0.997 33 T CA -0.138 61.918 62.100 -0.074 0.000 0.982 33 T CB 0.903 69.679 68.868 -0.154 0.000 1.027 33 T HN 0.676 nan 8.240 nan 0.000 0.529 34 V N -0.187 119.697 119.914 -0.049 0.000 3.026 34 V HA -0.080 4.026 4.120 -0.023 0.000 0.265 34 V C 1.580 177.654 176.094 -0.035 0.000 1.121 34 V CA 1.517 63.798 62.300 -0.031 0.000 1.142 34 V CB -1.573 30.232 31.823 -0.030 0.000 0.730 34 V HN 0.951 nan 8.190 nan 0.000 0.503 35 N N 0.059 118.733 118.700 -0.043 0.000 2.214 35 N HA 0.288 5.015 4.740 -0.023 0.000 0.214 35 N C 1.286 176.774 175.510 -0.037 0.000 1.132 35 N CA 0.587 53.612 53.050 -0.042 0.000 0.856 35 N CB 1.127 39.585 38.487 -0.048 0.000 1.020 35 N HN 0.718 nan 8.380 nan 0.000 0.509 36 G N 1.083 109.872 108.800 -0.018 0.000 2.157 36 G HA2 -0.266 3.681 3.960 -0.023 0.000 0.248 36 G HA3 -0.266 3.681 3.960 -0.023 0.000 0.248 36 G C -0.496 174.461 174.900 0.095 0.000 0.979 36 G CA 0.212 45.300 45.100 -0.019 0.000 0.650 36 G HN 0.539 nan 8.290 nan 0.000 0.529 37 D N 1.145 121.597 120.400 0.086 0.000 2.304 37 D HA 0.532 5.159 4.640 -0.023 0.000 0.250 37 D C -2.003 174.378 176.300 0.135 0.000 1.107 37 D CA -1.659 52.393 54.000 0.086 0.000 0.885 37 D CB 1.202 41.988 40.800 -0.023 0.000 1.192 37 D HN 0.110 nan 8.370 nan 0.000 0.436 38 P HA 0.033 nan 4.420 nan 0.000 0.268 38 P C -0.757 176.418 177.300 -0.209 0.000 1.205 38 P CA -0.301 62.692 63.100 -0.179 0.000 0.771 38 P CB 0.706 32.327 31.700 -0.133 0.000 0.858 39 V N 4.900 124.617 119.914 -0.328 0.000 2.432 39 V HA 0.109 4.216 4.120 -0.023 0.000 0.271 39 V C 0.725 176.723 176.094 -0.159 0.000 1.046 39 V CA -0.195 61.971 62.300 -0.223 0.000 0.945 39 V CB 0.175 31.807 31.823 -0.319 0.000 0.992 39 V HN 0.444 nan 8.190 nan 0.000 0.471 40 K N 5.191 125.580 120.400 -0.018 0.000 2.322 40 K HA 0.474 4.781 4.320 -0.023 0.000 0.283 40 K C -0.431 176.203 176.600 0.057 0.000 1.042 40 K CA -0.250 56.045 56.287 0.013 0.000 0.958 40 K CB 0.834 33.371 32.500 0.062 0.000 0.984 40 K HN 0.581 nan 8.250 nan 0.000 0.473 41 K N 1.190 121.608 120.400 0.030 0.000 2.435 41 K HA 0.474 4.781 4.320 -0.023 0.000 0.251 41 K C -1.001 175.651 176.600 0.088 0.000 0.954 41 K CA -1.000 55.340 56.287 0.088 0.000 0.820 41 K CB 2.223 34.742 32.500 0.031 0.000 1.292 41 K HN 0.387 nan 8.250 nan 0.000 0.436 42 V N -1.187 118.800 119.914 0.121 0.000 2.914 42 V HA 0.558 4.664 4.120 -0.023 0.000 0.314 42 V C -0.390 175.760 176.094 0.094 0.000 1.084 42 V CA -1.161 61.205 62.300 0.110 0.000 0.963 42 V CB 1.579 33.507 31.823 0.175 0.000 1.025 42 V HN 0.569 nan 8.190 nan 0.000 0.432 43 I N 3.165 123.774 120.570 0.065 0.000 2.496 43 I HA 0.406 4.563 4.170 -0.023 0.000 0.285 43 I C 0.328 176.483 176.117 0.063 0.000 1.080 43 I CA 0.222 61.554 61.300 0.052 0.000 1.404 43 I CB 0.798 38.813 38.000 0.026 0.000 1.403 43 I HN 1.094 nan 8.210 nan 0.000 0.539 44 c N 3.344 121.979 118.600 0.059 0.000 2.381 44 c HA 0.666 5.223 4.570 -0.023 0.000 0.328 44 c C 0.515 174.638 174.090 0.055 0.000 1.190 44 c CA -0.807 55.559 56.329 0.062 0.000 1.369 44 c CB 0.101 42.637 42.510 0.044 0.000 2.029 44 c HN 0.864 nan 8.230 nan 0.000 0.448 45 T N 1.181 115.779 114.554 0.073 0.000 2.904 45 T HA 0.822 5.159 4.350 -0.023 0.000 0.290 45 T C 0.429 175.176 174.700 0.078 0.000 1.018 45 T CA 0.519 62.656 62.100 0.061 0.000 1.075 45 T CB 1.358 70.254 68.868 0.048 0.000 0.986 45 T HN 2.328 nan 8.240 nan 0.000 0.523 46 G N 1.279 110.109 108.800 0.050 0.000 2.315 46 G HA2 0.491 4.438 3.960 -0.023 0.000 0.294 46 G HA3 0.491 4.438 3.960 -0.023 0.000 0.294 46 G C -3.310 171.606 174.900 0.026 0.000 1.300 46 G CA -0.910 44.221 45.100 0.051 0.000 0.843 46 G HN 0.718 nan 8.290 nan 0.000 0.527 59 V N -0.213 119.706 119.914 0.008 0.000 3.048 59 V HA 0.864 4.971 4.120 -0.023 0.000 0.303 59 V C -3.258 172.844 176.094 0.013 0.000 1.214 59 V CA -2.912 59.393 62.300 0.008 0.000 0.984 59 V CB 1.925 33.752 31.823 0.007 0.000 1.054 59 V HN 0.597 nan 8.190 nan 0.000 0.430 60 P HA 0.418 nan 4.420 nan 0.000 0.271 60 P C -0.799 176.514 177.300 0.021 0.000 1.220 60 P CA 0.298 63.409 63.100 0.018 0.000 0.768 60 P CB 0.425 32.133 31.700 0.014 0.000 0.848 61 Q N 0.936 120.753 119.800 0.027 0.000 2.683 61 Q HA 0.597 4.923 4.340 -0.023 0.000 0.302 61 Q C -1.155 174.875 176.000 0.050 0.000 1.042 61 Q CA -0.797 55.025 55.803 0.031 0.000 0.773 61 Q CB 1.740 30.488 28.738 0.016 0.000 1.508 61 Q HN 0.355 nan 8.270 nan 0.000 0.459 62 c N 0.746 119.390 118.600 0.072 0.000 2.329 62 c HA 0.688 5.244 4.570 -0.023 0.000 0.329 62 c C -0.282 173.896 174.090 0.146 0.000 1.275 62 c CA -0.571 55.833 56.329 0.125 0.000 1.726 62 c CB 0.010 42.618 42.510 0.164 0.000 2.291 62 c HN 0.669 nan 8.230 nan 0.000 0.514 63 c N 3.264 121.957 118.600 0.154 0.000 2.507 63 c HA 0.932 5.489 4.570 -0.023 0.000 0.319 63 c C -0.750 173.459 174.090 0.198 0.000 1.208 63 c CA -0.429 55.949 56.329 0.081 0.000 1.619 63 c CB 0.486 43.014 42.510 0.030 0.000 2.230 63 c HN 0.949 nan 8.230 nan 0.000 0.492 64 Y N 0.356 120.672 120.300 0.027 0.000 2.677 64 Y HA 0.887 5.423 4.550 -0.023 0.000 0.334 64 Y C -0.176 175.594 175.900 -0.217 0.000 1.196 64 Y CA -0.153 57.920 58.100 -0.045 0.000 1.059 64 Y CB 0.866 39.341 38.460 0.024 0.000 1.315 64 Y HN 1.293 nan 8.280 nan 0.000 0.455 65 G N 0.308 108.795 108.800 -0.522 0.000 2.359 65 G HA2 0.053 4.000 3.960 -0.023 0.000 0.303 65 G HA3 0.053 4.000 3.960 -0.023 0.000 0.303 65 G C -0.639 173.440 174.900 -1.369 0.000 1.293 65 G CA -0.373 43.829 45.100 -1.495 0.000 0.964 65 G HN 1.123 nan 8.290 nan 0.000 0.531 66 F N 0.431 119.402 119.950 -1.632 0.000 2.063 66 F HA -0.163 4.349 4.527 -0.024 0.000 0.298 66 F C 2.851 178.445 175.800 -0.343 0.000 1.109 66 F CA 3.075 60.584 58.000 -0.818 0.000 1.212 66 F CB -0.589 38.067 39.000 -0.573 0.000 0.973 66 F HN 0.466 nan 8.300 nan 0.000 0.480 67 C N 0.169 119.546 119.300 0.128 0.000 2.432 67 C HA -0.118 4.329 4.460 -0.023 0.000 0.280 67 C C 2.774 177.687 174.990 -0.129 0.000 1.353 67 C CA 0.421 59.437 59.018 -0.003 0.000 1.766 67 C CB -1.257 26.475 27.740 -0.012 0.000 1.924 67 C HN 0.470 nan 8.230 nan 0.000 0.509 68 I N 0.988 121.472 120.570 -0.144 0.000 2.333 68 I HA -0.079 4.078 4.170 -0.023 0.000 0.246 68 I C 2.090 178.163 176.117 -0.074 0.000 1.106 68 I CA 1.600 62.839 61.300 -0.102 0.000 1.411 68 I CB -1.471 36.501 38.000 -0.048 0.000 1.082 68 I HN 0.274 nan 8.210 nan 0.000 0.420 69 D N 0.822 121.184 120.400 -0.064 0.000 2.144 69 D HA -0.162 4.464 4.640 -0.023 0.000 0.199 69 D C 2.159 178.462 176.300 0.006 0.000 0.984 69 D CA 0.873 54.885 54.000 0.019 0.000 0.834 69 D CB -0.201 40.644 40.800 0.075 0.000 0.955 69 D HN 0.149 nan 8.370 nan 0.000 0.465 70 L N 0.520 121.691 121.223 -0.086 0.000 2.017 70 L HA -0.090 4.237 4.340 -0.023 0.000 0.208 70 L C 2.070 178.868 176.870 -0.121 0.000 1.073 70 L CA 1.304 56.101 54.840 -0.072 0.000 0.745 70 L CB -0.790 41.157 42.059 -0.188 0.000 0.894 70 L HN 0.038 nan 8.230 nan 0.000 0.432 71 L N -0.423 120.695 121.223 -0.175 0.000 2.017 71 L HA -0.194 4.133 4.340 -0.023 0.000 0.208 71 L C 2.370 179.058 176.870 -0.303 0.000 1.073 71 L CA 1.904 56.590 54.840 -0.256 0.000 0.745 71 L CB -0.629 41.230 42.059 -0.333 0.000 0.894 71 L HN 0.316 nan 8.230 nan 0.000 0.432 72 I N -0.410 120.043 120.570 -0.195 0.000 2.208 72 I HA -0.323 3.834 4.170 -0.023 0.000 0.245 72 I C 2.526 178.555 176.117 -0.147 0.000 1.097 72 I CA 1.632 62.859 61.300 -0.121 0.000 1.363 72 I CB -0.377 37.620 38.000 -0.005 0.000 1.051 72 I HN 0.296 nan 8.210 nan 0.000 0.413 73 K N 1.547 121.875 120.400 -0.121 0.000 2.026 73 K HA -0.135 4.171 4.320 -0.023 0.000 0.208 73 K C 1.959 178.406 176.600 -0.254 0.000 1.048 73 K CA 1.644 57.817 56.287 -0.190 0.000 0.929 73 K CB -0.478 31.861 32.500 -0.269 0.000 0.713 73 K HN 0.213 nan 8.250 nan 0.000 0.439 74 L N 0.082 121.163 121.223 -0.237 0.000 2.046 74 L HA -0.154 4.172 4.340 -0.023 0.000 0.208 74 L C 2.494 179.089 176.870 -0.457 0.000 1.077 74 L CA 1.348 56.061 54.840 -0.211 0.000 0.747 74 L CB -0.664 41.359 42.059 -0.060 0.000 0.896 74 L HN 0.313 nan 8.230 nan 0.000 0.432 75 A N -0.069 122.304 122.820 -0.745 0.000 1.933 75 A HA -0.241 4.065 4.320 -0.023 0.000 0.218 75 A C 2.428 179.620 177.584 -0.653 0.000 1.175 75 A CA 1.796 53.054 52.037 -1.298 0.000 0.628 75 A CB -0.519 18.026 19.000 -0.758 0.000 0.814 75 A HN 0.347 nan 8.150 nan 0.000 0.444 76 R N -1.023 119.263 120.500 -0.357 0.000 2.062 76 R HA -0.087 4.240 4.340 -0.023 0.000 0.229 76 R C 2.191 178.381 176.300 -0.184 0.000 1.128 76 R CA 1.904 57.877 56.100 -0.212 0.000 0.960 76 R CB -0.564 29.649 30.300 -0.145 0.000 0.855 76 R HN 0.452 nan 8.270 nan 0.000 0.432 77 T N 0.711 115.149 114.554 -0.193 0.000 2.746 77 T HA -0.120 4.216 4.350 -0.023 0.000 0.267 77 T C 1.480 176.134 174.700 -0.077 0.000 1.039 77 T CA 1.588 63.610 62.100 -0.130 0.000 1.142 77 T CB -0.028 68.758 68.868 -0.137 0.000 0.866 77 T HN 0.267 nan 8.240 nan 0.000 0.444 78 M N 0.768 120.313 119.600 -0.092 0.000 2.383 78 M HA 0.267 4.733 4.480 -0.023 0.000 0.247 78 M C 0.367 176.710 176.300 0.071 0.000 1.117 78 M CA -0.172 55.161 55.300 0.055 0.000 0.995 78 M CB 0.001 32.751 32.600 0.249 0.000 1.480 78 M HN 0.060 nan 8.290 nan 0.000 0.485 79 N N 2.178 120.838 118.700 -0.066 0.000 2.688 79 N HA -0.211 4.515 4.740 -0.023 0.000 0.258 79 N C -1.486 174.071 175.510 0.079 0.000 1.016 79 N CA 0.609 53.644 53.050 -0.025 0.000 0.747 79 N CB -0.873 37.630 38.487 0.026 0.000 0.895 79 N HN 0.469 nan 8.380 nan 0.000 0.543 80 F N -1.679 118.280 119.950 0.014 0.000 2.588 80 F HA 0.800 5.313 4.527 -0.024 0.000 0.314 80 F C 0.248 176.083 175.800 0.058 0.000 1.069 80 F CA -0.637 57.369 58.000 0.010 0.000 0.931 80 F CB 0.728 39.690 39.000 -0.063 0.000 1.260 80 F HN 0.055 nan 8.300 nan 0.000 0.465 81 T N 0.228 114.992 114.554 0.350 0.000 2.943 81 T HA 0.789 5.125 4.350 -0.023 0.000 0.284 81 T C -1.111 173.789 174.700 0.334 0.000 1.015 81 T CA -0.427 61.791 62.100 0.196 0.000 1.042 81 T CB 1.746 70.629 68.868 0.026 0.000 1.055 81 T HN 1.063 nan 8.240 nan 0.000 0.500 82 Y N -1.743 118.626 120.300 0.116 0.000 2.705 82 Y HA 0.733 5.270 4.550 -0.022 0.000 0.332 82 Y C -1.387 174.537 175.900 0.039 0.000 1.221 82 Y CA -1.425 56.723 58.100 0.079 0.000 1.059 82 Y CB 1.169 39.713 38.460 0.140 0.000 1.298 82 Y HN 0.925 nan 8.280 nan 0.000 0.459 83 E N 0.821 121.114 120.200 0.155 0.000 2.278 83 E HA 0.637 4.973 4.350 -0.023 0.000 0.272 83 E C -1.952 174.772 176.600 0.207 0.000 0.890 83 E CA -1.142 55.316 56.400 0.095 0.000 0.770 83 E CB 2.663 32.386 29.700 0.037 0.000 1.212 83 E HN 0.499 nan 8.360 nan 0.000 0.415 84 V N 3.780 123.816 119.914 0.205 0.000 2.481 84 V HA 0.394 4.500 4.120 -0.023 0.000 0.286 84 V C 0.016 176.197 176.094 0.146 0.000 1.042 84 V CA -0.430 61.961 62.300 0.151 0.000 0.928 84 V CB 0.998 32.898 31.823 0.129 0.000 0.986 84 V HN 0.809 nan 8.190 nan 0.000 0.462 85 H N 3.556 122.634 119.070 0.014 0.000 2.961 85 H HA 0.597 5.140 4.556 -0.022 0.000 0.371 85 H C -1.569 173.746 175.328 -0.021 0.000 1.190 85 H CA -1.189 54.858 56.048 -0.002 0.000 1.138 85 H CB 1.606 31.365 29.762 -0.004 0.000 1.816 85 H HN 0.459 nan 8.280 nan 0.000 0.551 86 L N 2.390 123.624 121.223 0.019 0.000 2.349 86 L HA 0.137 4.464 4.340 -0.023 0.000 0.275 86 L C 1.022 177.890 176.870 -0.004 0.000 1.115 86 L CA -0.979 53.829 54.840 -0.055 0.000 0.820 86 L CB 1.415 43.466 42.059 -0.013 0.000 1.135 86 L HN 0.408 nan 8.230 nan 0.000 0.445 87 V N 4.338 124.193 119.914 -0.098 0.000 2.584 87 V HA -0.097 4.009 4.120 -0.023 0.000 0.303 87 V C 1.445 177.557 176.094 0.029 0.000 1.035 87 V CA 0.800 63.078 62.300 -0.036 0.000 1.172 87 V CB 0.985 32.743 31.823 -0.108 0.000 0.896 87 V HN 1.029 nan 8.190 nan 0.000 0.486 88 A N 5.010 127.876 122.820 0.076 0.000 1.917 88 A HA -0.178 4.129 4.320 -0.023 0.000 0.219 88 A C 1.605 179.210 177.584 0.035 0.000 1.182 88 A CA 1.972 54.042 52.037 0.056 0.000 0.633 88 A CB -0.512 18.520 19.000 0.053 0.000 0.819 88 A HN 1.137 nan 8.150 nan 0.000 0.448 89 D N -2.223 118.197 120.400 0.032 0.000 2.328 89 D HA 0.289 4.916 4.640 -0.023 0.000 0.221 89 D C 1.080 177.398 176.300 0.030 0.000 1.072 89 D CA 0.700 54.720 54.000 0.034 0.000 0.850 89 D CB -0.824 40.002 40.800 0.044 0.000 0.922 89 D HN 0.832 nan 8.370 nan 0.000 0.516 90 G N 0.395 109.199 108.800 0.007 0.000 2.225 90 G HA2 -0.330 3.617 3.960 -0.023 0.000 0.267 90 G HA3 -0.330 3.617 3.960 -0.023 0.000 0.267 90 G C -0.027 174.870 174.900 -0.006 0.000 1.024 90 G CA 0.550 45.645 45.100 -0.008 0.000 0.784 90 G HN 0.509 nan 8.290 nan 0.000 0.507 91 K N -1.688 118.707 120.400 -0.008 0.000 2.340 91 K HA 0.686 4.992 4.320 -0.023 0.000 0.244 91 K C 0.520 177.110 176.600 -0.016 0.000 0.973 91 K CA -1.173 55.151 56.287 0.062 0.000 0.828 91 K CB 1.138 33.714 32.500 0.128 0.000 1.226 91 K HN -0.083 nan 8.250 nan 0.000 0.437 92 F N 0.770 120.757 119.950 0.061 0.000 2.149 92 F HA 0.114 4.628 4.527 -0.022 0.000 0.294 92 F C 1.114 176.955 175.800 0.068 0.000 1.095 92 F CA 1.134 59.151 58.000 0.027 0.000 1.276 92 F CB 0.406 39.404 39.000 -0.004 0.000 1.023 92 F HN 0.754 nan 8.300 nan 0.000 0.480 93 G N 0.141 109.141 108.800 0.333 0.000 2.693 93 G HA2 0.351 4.297 3.960 -0.023 0.000 0.290 93 G HA3 0.351 4.297 3.960 -0.023 0.000 0.290 93 G C -0.983 174.202 174.900 0.475 0.000 1.378 93 G CA -0.569 44.742 45.100 0.352 0.000 1.120 93 G HN 0.283 nan 8.290 nan 0.000 0.609 94 T N -0.994 113.789 114.554 0.380 0.000 2.906 94 T HA 0.742 5.078 4.350 -0.023 0.000 0.295 94 T C -0.407 174.165 174.700 -0.212 0.000 1.061 94 T CA -0.766 61.436 62.100 0.171 0.000 1.000 94 T CB 2.468 71.398 68.868 0.105 0.000 1.103 94 T HN 0.736 nan 8.240 nan 0.000 0.486 95 Q N 1.438 120.771 119.800 -0.779 0.000 2.390 95 Q HA 0.346 4.673 4.340 -0.023 0.000 0.249 95 Q C -0.597 175.109 176.000 -0.490 0.000 0.996 95 Q CA -0.530 54.634 55.803 -1.065 0.000 0.899 95 Q CB 0.563 28.225 28.738 -1.794 0.000 1.216 95 Q HN 0.589 nan 8.270 nan 0.000 0.465 105 E N 1.040 121.124 120.200 -0.194 0.000 2.340 105 E HA 0.295 4.632 4.350 -0.023 0.000 0.273 105 E C -1.313 175.168 176.600 -0.199 0.000 0.891 105 E CA -0.844 55.477 56.400 -0.131 0.000 0.757 105 E CB 1.891 31.575 29.700 -0.027 0.000 1.231 105 E HN 0.287 nan 8.360 nan 0.000 0.439 106 W N 2.962 124.205 121.300 -0.094 0.000 2.315 106 W HA 0.207 4.853 4.660 -0.023 0.000 0.316 106 W C 0.887 177.386 176.519 -0.033 0.000 1.211 106 W CA -0.193 57.100 57.345 -0.086 0.000 1.201 106 W CB 0.573 29.960 29.460 -0.122 0.000 1.184 106 W HN 0.530 nan 8.180 nan 0.000 0.544 107 N N 1.625 120.470 118.700 0.242 0.000 2.776 107 N HA 0.782 5.508 4.740 -0.023 0.000 0.319 107 N C 0.731 176.346 175.510 0.175 0.000 1.316 107 N CA -0.391 52.755 53.050 0.160 0.000 0.890 107 N CB 0.549 39.100 38.487 0.107 0.000 1.165 107 N HN 0.563 nan 8.380 nan 0.000 0.596 108 G N 0.233 109.102 108.800 0.116 0.000 2.578 108 G HA2 -0.351 3.595 3.960 -0.023 0.000 0.275 108 G HA3 -0.351 3.595 3.960 -0.023 0.000 0.275 108 G C 0.613 175.539 174.900 0.044 0.000 1.271 108 G CA 0.683 45.831 45.100 0.080 0.000 0.941 108 G HN 0.651 nan 8.290 nan 0.000 0.564 109 M N -0.287 119.310 119.600 -0.006 0.000 2.229 109 M HA -0.010 4.456 4.480 -0.023 0.000 0.264 109 M C 2.903 179.176 176.300 -0.045 0.000 1.063 109 M CA 1.614 56.885 55.300 -0.049 0.000 1.114 109 M CB -0.344 32.190 32.600 -0.110 0.000 1.387 109 M HN 0.507 nan 8.290 nan 0.000 0.420 110 M N 0.154 119.735 119.600 -0.031 0.000 2.080 110 M HA -0.104 4.363 4.480 -0.023 0.000 0.260 110 M C 2.402 178.649 176.300 -0.089 0.000 1.068 110 M CA 1.926 57.129 55.300 -0.162 0.000 1.109 110 M CB -1.780 30.665 32.600 -0.258 0.000 1.342 110 M HN 0.401 nan 8.290 nan 0.000 0.405 111 G N -0.282 108.559 108.800 0.069 0.000 2.418 111 G HA2 -0.201 3.745 3.960 -0.023 0.000 0.217 111 G HA3 -0.201 3.745 3.960 -0.023 0.000 0.217 111 G C 1.499 176.428 174.900 0.049 0.000 1.158 111 G CA 0.609 45.770 45.100 0.102 0.000 0.771 111 G HN 0.527 nan 8.290 nan 0.000 0.545 112 E N -0.368 119.855 120.200 0.037 0.000 2.106 112 E HA -0.081 4.255 4.350 -0.023 0.000 0.192 112 E C 2.401 179.015 176.600 0.024 0.000 0.984 112 E CA 0.649 57.076 56.400 0.046 0.000 0.806 112 E CB -0.120 29.625 29.700 0.075 0.000 0.750 112 E HN 0.373 nan 8.360 nan 0.000 0.458 113 L N 0.867 122.079 121.223 -0.020 0.000 2.056 113 L HA -0.123 4.203 4.340 -0.023 0.000 0.207 113 L C 2.056 178.908 176.870 -0.030 0.000 1.078 113 L CA 1.435 56.252 54.840 -0.038 0.000 0.749 113 L CB -0.233 41.765 42.059 -0.101 0.000 0.901 113 L HN 0.068 nan 8.230 nan 0.000 0.433 114 L N -0.665 120.534 121.223 -0.041 0.000 2.201 114 L HA -0.120 4.207 4.340 -0.023 0.000 0.212 114 L C 2.492 179.375 176.870 0.022 0.000 1.105 114 L CA 1.244 56.076 54.840 -0.013 0.000 0.775 114 L CB -0.614 41.444 42.059 -0.003 0.000 0.913 114 L HN 0.512 nan 8.230 nan 0.000 0.440 115 S N -1.074 114.643 115.700 0.030 0.000 2.527 115 S HA 0.120 4.577 4.470 -0.023 0.000 0.222 115 S C 1.578 176.195 174.600 0.030 0.000 0.985 115 S CA 0.495 58.716 58.200 0.036 0.000 0.921 115 S CB 0.492 63.717 63.200 0.040 0.000 0.772 115 S HN 0.521 nan 8.310 nan 0.000 0.529 116 G N 0.896 109.714 108.800 0.030 0.000 2.176 116 G HA2 -0.276 3.671 3.960 -0.023 0.000 0.232 116 G HA3 -0.276 3.671 3.960 -0.023 0.000 0.232 116 G C 0.705 175.629 174.900 0.040 0.000 0.986 116 G CA 0.313 45.434 45.100 0.035 0.000 0.643 116 G HN 0.531 nan 8.290 nan 0.000 0.522 117 Q N -0.108 119.718 119.800 0.043 0.000 2.291 117 Q HA 0.410 4.736 4.340 -0.023 0.000 0.205 117 Q C 1.274 177.343 176.000 0.116 0.000 0.970 117 Q CA 1.229 57.059 55.803 0.046 0.000 0.876 117 Q CB 0.128 28.897 28.738 0.051 0.000 0.935 117 Q HN 1.043 nan 8.270 nan 0.000 0.455 118 A N -0.255 122.630 122.820 0.108 0.000 2.475 118 A HA 0.343 4.649 4.320 -0.023 0.000 0.301 118 A C -0.752 176.864 177.584 0.053 0.000 1.059 118 A CA -0.772 51.330 52.037 0.108 0.000 0.710 118 A CB 1.408 20.444 19.000 0.060 0.000 1.288 118 A HN -0.057 nan 8.150 nan 0.000 0.408 119 D N 0.461 120.877 120.400 0.027 0.000 2.380 119 D HA 0.204 4.830 4.640 -0.023 0.000 0.212 119 D C -0.045 176.264 176.300 0.014 0.000 1.021 119 D CA 1.296 55.332 54.000 0.060 0.000 0.884 119 D CB 0.341 41.137 40.800 -0.006 0.000 1.001 119 D HN 0.561 nan 8.370 nan 0.000 0.506 120 M N 0.730 120.275 119.600 -0.091 0.000 2.433 120 M HA 0.375 4.841 4.480 -0.023 0.000 0.290 120 M C -1.213 175.022 176.300 -0.109 0.000 1.173 120 M CA -0.507 54.728 55.300 -0.109 0.000 0.905 120 M CB 3.469 35.947 32.600 -0.203 0.000 1.692 120 M HN -0.321 nan 8.290 nan 0.000 0.462 121 I N 2.949 123.463 120.570 -0.093 0.000 2.312 121 I HA 0.357 4.513 4.170 -0.023 0.000 0.290 121 I C -0.640 175.442 176.117 -0.058 0.000 1.008 121 I CA -0.787 60.456 61.300 -0.094 0.000 1.226 121 I CB 1.304 39.253 38.000 -0.085 0.000 1.371 121 I HN 0.320 nan 8.210 nan 0.000 0.468 122 V N 6.647 126.506 119.914 -0.092 0.000 2.266 122 V HA 0.784 4.890 4.120 -0.023 0.000 0.271 122 V C 0.123 176.162 176.094 -0.092 0.000 1.032 122 V CA -0.181 62.067 62.300 -0.088 0.000 0.806 122 V CB 0.661 32.398 31.823 -0.143 0.000 1.052 122 V HN 0.891 nan 8.190 nan 0.000 0.449 123 A N 6.096 128.903 122.820 -0.022 0.000 2.540 123 A HA 0.832 5.139 4.320 -0.023 0.000 0.291 123 A C -3.051 174.495 177.584 -0.064 0.000 1.083 123 A CA -1.021 50.981 52.037 -0.058 0.000 0.650 123 A CB 1.606 20.533 19.000 -0.122 0.000 1.292 123 A HN 0.351 nan 8.150 nan 0.000 0.435 124 P HA 0.270 nan 4.420 nan 0.000 0.235 124 P C -0.780 175.711 177.300 -1.349 0.000 1.765 124 P CA 0.212 62.517 63.100 -1.325 0.000 1.034 124 P CB -0.385 30.317 31.700 -1.663 0.000 1.984 125 L N 2.362 123.191 121.223 -0.656 0.000 2.260 125 L HA 0.321 4.647 4.340 -0.023 0.000 0.289 125 L C 0.143 176.877 176.870 -0.227 0.000 1.057 125 L CA 0.097 54.772 54.840 -0.275 0.000 0.811 125 L CB 0.831 42.939 42.059 0.081 0.000 1.184 125 L HN -0.026 nan 8.230 nan 0.000 0.429 126 T N 6.566 120.985 114.554 -0.224 0.000 2.853 126 T HA 0.281 4.617 4.350 -0.023 0.000 0.298 126 T C 0.495 175.062 174.700 -0.223 0.000 0.978 126 T CA 0.209 62.235 62.100 -0.123 0.000 1.152 126 T CB -0.112 68.630 68.868 -0.210 0.000 0.914 126 T HN 0.404 nan 8.240 nan 0.000 0.539 127 I N 5.434 125.749 120.570 -0.425 0.000 2.347 127 I HA 0.180 4.337 4.170 -0.023 0.000 0.294 127 I C 0.490 176.376 176.117 -0.385 0.000 1.090 127 I CA -0.483 60.308 61.300 -0.849 0.000 1.314 127 I CB -0.108 37.363 38.000 -0.882 0.000 1.423 127 I HN 0.677 nan 8.210 nan 0.000 0.503 128 N N 4.806 123.387 118.700 -0.198 0.000 2.577 128 N HA 0.192 4.918 4.740 -0.023 0.000 0.285 128 N C 0.372 175.938 175.510 0.094 0.000 1.309 128 N CA -0.949 52.126 53.050 0.041 0.000 0.798 128 N CB 0.331 38.925 38.487 0.179 0.000 1.463 128 N HN 0.325 nan 8.380 nan 0.000 0.518 129 N N 0.150 118.923 118.700 0.122 0.000 2.069 129 N HA -0.257 4.469 4.740 -0.023 0.000 0.191 129 N C 0.966 176.607 175.510 0.218 0.000 1.031 129 N CA 1.664 54.795 53.050 0.134 0.000 0.852 129 N CB -0.057 38.487 38.487 0.094 0.000 1.018 129 N HN 0.798 nan 8.380 nan 0.000 0.423 130 E N 0.280 120.644 120.200 0.274 0.000 2.077 130 E HA -0.158 4.178 4.350 -0.023 0.000 0.193 130 E C 2.187 179.149 176.600 0.604 0.000 0.989 130 E CA 0.963 57.620 56.400 0.427 0.000 0.800 130 E CB 0.057 30.002 29.700 0.408 0.000 0.746 130 E HN 0.383 nan 8.360 nan 0.000 0.452 131 R N -0.131 120.650 120.500 0.467 0.000 2.092 131 R HA -0.030 4.296 4.340 -0.023 0.000 0.231 131 R C 2.361 178.858 176.300 0.327 0.000 1.119 131 R CA 0.984 57.239 56.100 0.258 0.000 0.970 131 R CB -0.242 30.229 30.300 0.285 0.000 0.864 131 R HN 0.144 nan 8.270 nan 0.000 0.440 132 A N 0.982 124.049 122.820 0.413 0.000 2.125 132 A HA -0.179 4.127 4.320 -0.023 0.000 0.219 132 A C 1.829 179.531 177.584 0.195 0.000 1.156 132 A CA 1.072 53.327 52.037 0.365 0.000 0.671 132 A CB -0.241 18.918 19.000 0.264 0.000 0.794 132 A HN 0.347 nan 8.150 nan 0.000 0.459 133 Q N -2.224 117.706 119.800 0.216 0.000 2.311 133 Q HA -0.091 4.235 4.340 -0.023 0.000 0.203 133 Q C 1.009 176.887 176.000 -0.203 0.000 0.954 133 Q CA 1.275 57.091 55.803 0.022 0.000 0.885 133 Q CB -0.046 28.718 28.738 0.044 0.000 0.963 133 Q HN 0.901 nan 8.270 nan 0.000 0.471 134 Y N -0.817 119.513 120.300 0.049 0.000 2.581 134 Y HA 0.234 4.770 4.550 -0.023 0.000 0.271 134 Y C 1.079 176.894 175.900 -0.141 0.000 1.100 134 Y CA -0.396 57.684 58.100 -0.033 0.000 1.281 134 Y CB 0.702 39.118 38.460 -0.073 0.000 1.237 134 Y HN 0.012 nan 8.280 nan 0.000 0.514 135 I N -2.630 117.898 120.570 -0.070 0.000 3.322 135 I HA 0.649 4.805 4.170 -0.023 0.000 0.313 135 I C -0.892 175.094 176.117 -0.218 0.000 1.129 135 I CA -1.183 59.989 61.300 -0.213 0.000 0.963 135 I CB 2.601 40.354 38.000 -0.412 0.000 1.273 135 I HN -0.245 nan 8.210 nan 0.000 0.473 136 E N 0.545 120.579 120.200 -0.277 0.000 2.299 136 E HA 0.602 4.938 4.350 -0.023 0.000 0.265 136 E C -1.854 174.567 176.600 -0.299 0.000 0.911 136 E CA -0.619 55.697 56.400 -0.141 0.000 0.789 136 E CB 2.642 32.321 29.700 -0.035 0.000 1.246 136 E HN 0.384 nan 8.360 nan 0.000 0.427 137 F N 0.354 120.315 119.950 0.018 0.000 2.579 137 F HA 0.298 4.813 4.527 -0.020 0.000 0.324 137 F C 0.722 176.552 175.800 0.050 0.000 1.058 137 F CA -0.839 57.179 58.000 0.030 0.000 0.944 137 F CB 1.718 40.727 39.000 0.015 0.000 1.245 137 F HN 0.379 nan 8.300 nan 0.000 0.477 138 S N 1.017 116.882 115.700 0.275 0.000 2.634 138 S HA 0.403 4.860 4.470 -0.023 0.000 0.261 138 S C -0.153 174.562 174.600 0.192 0.000 1.271 138 S CA -1.023 57.301 58.200 0.207 0.000 0.985 138 S CB 0.579 63.907 63.200 0.213 0.000 0.968 138 S HN 0.404 nan 8.310 nan 0.000 0.568 139 K N 1.336 121.831 120.400 0.159 0.000 2.380 139 K HA 0.249 4.555 4.320 -0.023 0.000 0.267 139 K C -2.574 174.089 176.600 0.105 0.000 0.990 139 K CA -1.555 54.807 56.287 0.125 0.000 0.946 139 K CB -0.516 32.071 32.500 0.145 0.000 0.937 139 K HN 0.463 nan 8.250 nan 0.000 0.491 140 P HA 0.007 nan 4.420 nan 0.000 0.267 140 P C 0.123 177.357 177.300 -0.109 0.000 1.205 140 P CA -0.004 62.958 63.100 -0.231 0.000 0.765 140 P CB 0.065 31.496 31.700 -0.449 0.000 0.828 141 F N 1.044 121.014 119.950 0.033 0.000 2.776 141 F HA 0.472 4.987 4.527 -0.021 0.000 0.300 141 F C 0.455 176.321 175.800 0.109 0.000 1.116 141 F CA -0.305 57.781 58.000 0.144 0.000 1.375 141 F CB -0.023 39.103 39.000 0.211 0.000 1.109 141 F HN 0.041 nan 8.300 nan 0.000 0.585 142 K N 0.344 120.500 120.400 -0.407 0.000 2.565 142 K HA 0.371 4.677 4.320 -0.023 0.000 0.251 142 K C -2.159 174.016 176.600 -0.710 0.000 0.956 142 K CA -0.653 55.400 56.287 -0.389 0.000 0.809 142 K CB 0.785 33.086 32.500 -0.332 0.000 1.267 142 K HN 0.054 nan 8.250 nan 0.000 0.438 143 Y N 3.160 123.305 120.300 -0.259 0.000 2.331 143 Y HA 0.443 4.989 4.550 -0.007 0.000 0.338 143 Y C 0.538 176.199 175.900 -0.399 0.000 0.992 143 Y CA -0.196 57.702 58.100 -0.337 0.000 1.121 143 Y CB 1.806 40.132 38.460 -0.222 0.000 1.184 143 Y HN 0.729 nan 8.280 nan 0.000 0.469 144 Q N 1.611 121.170 119.800 -0.402 0.000 2.834 144 Q HA 0.936 5.262 4.340 -0.023 0.000 0.381 144 Q C -0.822 174.910 176.000 -0.447 0.000 0.691 144 Q CA -0.956 54.587 55.803 -0.435 0.000 0.899 144 Q CB 1.634 29.986 28.738 -0.643 0.000 1.163 144 Q HN 0.741 nan 8.270 nan 0.000 0.475 145 G N -0.686 107.823 108.800 -0.486 0.000 2.430 145 G HA2 0.445 4.392 3.960 -0.023 0.000 0.300 145 G HA3 0.445 4.392 3.960 -0.023 0.000 0.300 145 G C -1.770 172.780 174.900 -0.583 0.000 1.330 145 G CA -1.087 43.684 45.100 -0.549 0.000 0.813 145 G HN 0.470 nan 8.290 nan 0.000 0.487 146 L N 0.416 121.188 121.223 -0.751 0.000 2.371 146 L HA 0.682 5.008 4.340 -0.023 0.000 0.272 146 L C 0.831 177.204 176.870 -0.828 0.000 1.124 146 L CA -0.257 54.092 54.840 -0.819 0.000 0.816 146 L CB 1.592 43.012 42.059 -1.064 0.000 1.129 146 L HN 0.703 nan 8.230 nan 0.000 0.448 147 T N 2.543 116.846 114.554 -0.418 0.000 2.647 147 T HA 0.666 5.002 4.350 -0.023 0.000 0.295 147 T C -1.182 173.558 174.700 0.067 0.000 1.126 147 T CA -0.475 61.549 62.100 -0.126 0.000 1.040 147 T CB 1.313 70.141 68.868 -0.067 0.000 1.472 147 T HN 0.339 nan 8.240 nan 0.000 0.500 148 I N 2.106 122.761 120.570 0.141 0.000 2.465 148 I HA 0.547 4.703 4.170 -0.023 0.000 0.291 148 I C -1.197 175.000 176.117 0.134 0.000 1.014 148 I CA -0.971 60.428 61.300 0.165 0.000 1.093 148 I CB 1.976 40.109 38.000 0.223 0.000 1.267 148 I HN 0.352 nan 8.210 nan 0.000 0.431 149 L N 8.443 129.750 121.223 0.141 0.000 2.296 149 L HA 0.761 5.088 4.340 -0.023 0.000 0.286 149 L C -0.370 176.600 176.870 0.167 0.000 1.023 149 L CA -0.239 54.693 54.840 0.153 0.000 0.812 149 L CB 1.441 43.617 42.059 0.195 0.000 1.223 149 L HN 0.497 nan 8.230 nan 0.000 0.421 150 V N 1.453 121.453 119.914 0.143 0.000 3.167 150 V HA 0.670 4.776 4.120 -0.023 0.000 0.310 150 V C -0.520 175.637 176.094 0.105 0.000 1.207 150 V CA -1.316 61.072 62.300 0.147 0.000 1.059 150 V CB 1.594 33.544 31.823 0.211 0.000 1.079 150 V HN 0.659 nan 8.190 nan 0.000 0.446 151 K N 1.429 121.892 120.400 0.104 0.000 2.326 151 K HA 0.270 4.576 4.320 -0.023 0.000 0.275 151 K C 0.151 176.798 176.600 0.079 0.000 1.018 151 K CA -0.005 56.328 56.287 0.076 0.000 0.962 151 K CB 0.595 33.142 32.500 0.078 0.000 0.953 151 K HN 0.829 nan 8.250 nan 0.000 0.475 152 K N 2.149 122.582 120.400 0.056 0.000 2.530 152 K HA -0.046 4.260 4.320 -0.023 0.000 0.280 152 K C 0.564 177.197 176.600 0.055 0.000 1.004 152 K CA 1.448 57.765 56.287 0.050 0.000 1.071 152 K CB -0.124 32.397 32.500 0.035 0.000 0.876 152 K HN 0.827 nan 8.250 nan 0.000 0.487 153 G N 2.563 111.395 108.800 0.054 0.000 2.259 153 G HA2 -0.217 3.729 3.960 -0.023 0.000 0.217 153 G HA3 -0.217 3.729 3.960 -0.023 0.000 0.217 153 G C 0.101 175.037 174.900 0.060 0.000 1.001 153 G CA 0.085 45.215 45.100 0.051 0.000 0.627 153 G HN 0.644 nan 8.290 nan 0.000 0.501 154 T N 1.682 116.288 114.554 0.087 0.000 2.869 154 T HA 0.649 4.985 4.350 -0.023 0.000 0.295 154 T C 0.434 175.177 174.700 0.073 0.000 0.987 154 T CA 0.857 63.022 62.100 0.108 0.000 1.109 154 T CB 1.262 70.254 68.868 0.207 0.000 0.932 154 T HN 1.159 nan 8.240 nan 0.000 0.518 155 R N 2.697 123.212 120.500 0.025 0.000 2.439 155 R HA 0.684 5.011 4.340 -0.023 0.000 0.310 155 R C -1.219 175.048 176.300 -0.055 0.000 0.955 155 R CA -0.714 55.384 56.100 -0.003 0.000 0.853 155 R CB 0.549 30.841 30.300 -0.014 0.000 1.171 155 R HN 0.634 nan 8.270 nan 0.000 0.449 156 I N 3.300 123.855 120.570 -0.025 0.000 2.499 156 I HA 0.268 4.424 4.170 -0.023 0.000 0.288 156 I C 1.654 177.758 176.117 -0.022 0.000 1.048 156 I CA -0.480 60.783 61.300 -0.060 0.000 1.062 156 I CB 1.897 39.888 38.000 -0.015 0.000 1.238 156 I HN 0.875 nan 8.210 nan 0.000 0.426 157 T N 2.012 116.539 114.554 -0.045 0.000 2.867 157 T HA 0.225 4.562 4.350 -0.023 0.000 0.268 157 T C 0.892 175.596 174.700 0.006 0.000 1.057 157 T CA 0.952 63.040 62.100 -0.021 0.000 1.136 157 T CB 0.304 69.150 68.868 -0.037 0.000 0.874 157 T HN 0.980 nan 8.240 nan 0.000 0.466 158 G N 0.450 109.247 108.800 -0.006 0.000 2.356 158 G HA2 0.231 4.177 3.960 -0.023 0.000 0.266 158 G HA3 0.231 4.177 3.960 -0.023 0.000 0.266 158 G C -0.032 174.799 174.900 -0.115 0.000 1.312 158 G CA -0.280 44.836 45.100 0.027 0.000 0.922 158 G HN 0.206 nan 8.290 nan 0.000 0.480 159 I N 1.184 121.592 120.570 -0.271 0.000 2.850 159 I HA 0.052 4.209 4.170 -0.023 0.000 0.266 159 I C 1.517 177.481 176.117 -0.254 0.000 1.257 159 I CA 1.295 62.290 61.300 -0.509 0.000 1.465 159 I CB -0.177 37.329 38.000 -0.822 0.000 1.091 159 I HN 0.397 nan 8.210 nan 0.000 0.467 160 N N 0.089 118.696 118.700 -0.155 0.000 2.236 160 N HA -0.006 4.721 4.740 -0.023 0.000 0.196 160 N C 0.186 175.634 175.510 -0.104 0.000 1.114 160 N CA 0.043 53.029 53.050 -0.108 0.000 0.859 160 N CB -0.144 38.301 38.487 -0.070 0.000 0.982 160 N HN 0.385 nan 8.380 nan 0.000 0.493 161 D N 2.003 122.328 120.400 -0.125 0.000 2.488 161 D HA 0.004 4.630 4.640 -0.023 0.000 0.238 161 D C -1.474 174.741 176.300 -0.142 0.000 1.138 161 D CA -1.323 52.597 54.000 -0.133 0.000 0.873 161 D CB 1.938 42.643 40.800 -0.159 0.000 1.183 161 D HN -0.010 nan 8.370 nan 0.000 0.458 162 P HA -0.118 nan 4.420 nan 0.000 0.216 162 P C 1.112 178.342 177.300 -0.118 0.000 1.153 162 P CA 1.199 64.238 63.100 -0.102 0.000 0.858 162 P CB 0.178 31.824 31.700 -0.090 0.000 0.789 163 R N -1.495 118.892 120.500 -0.189 0.000 2.293 163 R HA -0.046 4.281 4.340 -0.023 0.000 0.219 163 R C 1.441 177.667 176.300 -0.124 0.000 1.091 163 R CA 0.694 56.674 56.100 -0.201 0.000 1.004 163 R CB -0.489 29.508 30.300 -0.505 0.000 0.865 163 R HN 0.224 nan 8.270 nan 0.000 0.469 164 L N -0.518 120.576 121.223 -0.216 0.000 2.262 164 L HA 0.034 4.361 4.340 -0.023 0.000 0.197 164 L C 2.086 178.881 176.870 -0.125 0.000 1.073 164 L CA 1.251 55.864 54.840 -0.379 0.000 0.800 164 L CB -0.292 41.488 42.059 -0.464 0.000 0.987 164 L HN -0.126 nan 8.230 nan 0.000 0.470 165 R N 0.184 120.634 120.500 -0.084 0.000 2.148 165 R HA 0.036 4.362 4.340 -0.023 0.000 0.223 165 R C 0.136 176.449 176.300 0.021 0.000 1.088 165 R CA 0.551 56.642 56.100 -0.015 0.000 0.985 165 R CB -1.026 29.254 30.300 -0.034 0.000 0.880 165 R HN 0.434 nan 8.270 nan 0.000 0.451 166 N N 1.757 120.463 118.700 0.010 0.000 2.918 166 N HA 0.178 4.905 4.740 -0.023 0.000 0.270 166 N C -2.585 172.954 175.510 0.048 0.000 1.536 166 N CA -1.037 52.029 53.050 0.028 0.000 0.877 166 N CB 1.516 40.006 38.487 0.005 0.000 1.190 166 N HN 0.044 nan 8.380 nan 0.000 0.492 167 P HA 0.088 nan 4.420 nan 0.000 0.272 167 P C -0.420 176.947 177.300 0.113 0.000 1.223 167 P CA 0.090 63.242 63.100 0.087 0.000 0.784 167 P CB 1.366 33.060 31.700 -0.010 0.000 0.923 168 S N -2.001 113.782 115.700 0.139 0.000 2.615 168 S HA 0.459 4.915 4.470 -0.023 0.000 0.269 168 S C 0.822 175.525 174.600 0.172 0.000 1.161 168 S CA 0.011 58.295 58.200 0.141 0.000 0.817 168 S CB 0.260 63.515 63.200 0.092 0.000 1.131 168 S HN 0.349 nan 8.310 nan 0.000 0.467 169 D N 0.329 120.812 120.400 0.138 0.000 2.384 169 D HA 0.028 4.654 4.640 -0.023 0.000 0.222 169 D C 1.443 177.809 176.300 0.111 0.000 0.976 169 D CA 1.299 55.375 54.000 0.126 0.000 0.915 169 D CB -0.597 40.261 40.800 0.097 0.000 0.896 169 D HN 0.629 nan 8.370 nan 0.000 0.523 170 K N -1.854 118.600 120.400 0.091 0.000 2.217 170 K HA 0.126 4.433 4.320 -0.023 0.000 0.202 170 K C -0.199 176.369 176.600 -0.053 0.000 1.051 170 K CA 0.326 56.637 56.287 0.040 0.000 0.952 170 K CB 0.325 32.849 32.500 0.039 0.000 0.736 170 K HN 0.476 nan 8.250 nan 0.000 0.453 171 F N 1.657 121.530 119.950 -0.128 0.000 2.771 171 F HA 0.278 4.791 4.527 -0.023 0.000 0.365 171 F C -1.025 174.876 175.800 0.167 0.000 1.169 171 F CA -1.205 56.686 58.000 -0.180 0.000 1.093 171 F CB 0.802 39.736 39.000 -0.109 0.000 1.363 171 F HN -0.271 nan 8.300 nan 0.000 0.496 172 I N 6.661 127.321 120.570 0.150 0.000 2.365 172 I HA 0.227 4.383 4.170 -0.023 0.000 0.291 172 I C -0.451 175.655 176.117 -0.018 0.000 1.004 172 I CA -0.565 60.743 61.300 0.013 0.000 1.311 172 I CB 0.395 38.258 38.000 -0.229 0.000 1.401 172 I HN 0.543 nan 8.210 nan 0.000 0.491 173 Y N 3.508 123.890 120.300 0.137 0.000 2.576 173 Y HA 0.940 5.477 4.550 -0.022 0.000 0.346 173 Y C -0.531 175.485 175.900 0.193 0.000 1.018 173 Y CA -1.262 56.896 58.100 0.098 0.000 1.050 173 Y CB 1.560 40.088 38.460 0.113 0.000 1.280 173 Y HN 0.720 nan 8.280 nan 0.000 0.474 174 A N 0.588 123.613 122.820 0.341 0.000 2.511 174 A HA 0.760 5.066 4.320 -0.023 0.000 0.293 174 A C -1.102 176.717 177.584 0.391 0.000 1.098 174 A CA -0.058 52.151 52.037 0.288 0.000 0.643 174 A CB 1.246 20.415 19.000 0.281 0.000 1.302 174 A HN 1.115 nan 8.150 nan 0.000 0.446 175 T N -1.572 113.195 114.554 0.355 0.000 2.591 175 T HA 0.617 4.953 4.350 -0.023 0.000 0.274 175 T C -1.221 173.703 174.700 0.374 0.000 0.945 175 T CA 0.052 62.432 62.100 0.466 0.000 1.087 175 T CB 1.083 70.192 68.868 0.402 0.000 1.416 175 T HN 1.123 nan 8.240 nan 0.000 0.514 176 V N 2.645 122.750 119.914 0.318 0.000 2.509 176 V HA 0.424 4.530 4.120 -0.023 0.000 0.284 176 V C 0.231 176.471 176.094 0.243 0.000 1.047 176 V CA -0.669 61.731 62.300 0.167 0.000 0.952 176 V CB 1.233 33.045 31.823 -0.018 0.000 0.988 176 V HN 0.710 nan 8.190 nan 0.000 0.469 177 K N 3.176 123.674 120.400 0.165 0.000 2.436 177 K HA 0.367 4.674 4.320 -0.023 0.000 0.275 177 K C 0.993 177.705 176.600 0.186 0.000 0.999 177 K CA 0.981 57.359 56.287 0.151 0.000 0.980 177 K CB 0.148 32.696 32.500 0.080 0.000 0.919 177 K HN 0.948 nan 8.250 nan 0.000 0.484 178 Q N -0.616 119.298 119.800 0.190 0.000 2.481 178 Q HA -0.217 4.109 4.340 -0.023 0.000 0.258 178 Q C 0.127 176.266 176.000 0.232 0.000 0.961 178 Q CA 1.647 57.562 55.803 0.185 0.000 1.121 178 Q CB -2.916 25.907 28.738 0.142 0.000 1.503 178 Q HN 0.822 nan 8.270 nan 0.000 0.544 179 S N -1.503 114.378 115.700 0.301 0.000 2.693 179 S HA 0.700 5.156 4.470 -0.023 0.000 0.276 179 S C 1.560 176.331 174.600 0.284 0.000 1.192 179 S CA 0.228 58.633 58.200 0.342 0.000 0.994 179 S CB 1.817 65.350 63.200 0.555 0.000 1.012 179 S HN 1.694 nan 8.310 nan 0.000 0.550 180 S N 0.246 116.072 115.700 0.209 0.000 2.423 180 S HA -0.084 4.372 4.470 -0.023 0.000 0.231 180 S C 1.611 176.380 174.600 0.282 0.000 1.014 180 S CA 0.861 59.181 58.200 0.201 0.000 0.965 180 S CB -0.937 62.334 63.200 0.118 0.000 0.785 180 S HN 0.564 nan 8.310 nan 0.000 0.495 181 V N 2.542 122.636 119.914 0.300 0.000 2.379 181 V HA -0.136 3.970 4.120 -0.023 0.000 0.245 181 V C 2.627 179.115 176.094 0.657 0.000 1.044 181 V CA 2.100 64.684 62.300 0.474 0.000 1.036 181 V CB -1.003 31.094 31.823 0.456 0.000 0.664 181 V HN 0.532 nan 8.190 nan 0.000 0.453 182 D N 0.410 121.132 120.400 0.536 0.000 2.123 182 D HA -0.189 4.437 4.640 -0.023 0.000 0.196 182 D C 1.950 178.524 176.300 0.456 0.000 0.992 182 D CA 1.644 55.954 54.000 0.518 0.000 0.833 182 D CB -0.205 40.839 40.800 0.407 0.000 0.954 182 D HN 0.435 nan 8.370 nan 0.000 0.455 183 I N -0.387 120.384 120.570 0.334 0.000 2.286 183 I HA -0.253 3.903 4.170 -0.023 0.000 0.248 183 I C 2.099 178.315 176.117 0.165 0.000 1.115 183 I CA 0.959 62.377 61.300 0.197 0.000 1.392 183 I CB -0.453 37.646 38.000 0.164 0.000 1.065 183 I HN 0.151 nan 8.210 nan 0.000 0.418 184 Y N 1.393 121.774 120.300 0.134 0.000 2.165 184 Y HA -0.304 4.232 4.550 -0.023 0.000 0.286 184 Y C 2.137 177.979 175.900 -0.095 0.000 1.155 184 Y CA 1.615 59.697 58.100 -0.030 0.000 1.164 184 Y CB -0.607 37.849 38.460 -0.006 0.000 0.978 184 Y HN -0.009 nan 8.280 nan 0.000 0.513 185 F N -0.000 119.942 119.950 -0.012 0.000 2.206 185 F HA -0.044 4.471 4.527 -0.021 0.000 0.298 185 F C 2.819 178.454 175.800 -0.274 0.000 1.090 185 F CA 2.018 59.963 58.000 -0.092 0.000 1.323 185 F CB -0.972 38.200 39.000 0.287 0.000 1.028 185 F HN 0.019 nan 8.300 nan 0.000 0.492 186 R N 0.608 120.925 120.500 -0.305 0.000 2.148 186 R HA -0.028 4.298 4.340 -0.023 0.000 0.227 186 R C 2.000 178.035 176.300 -0.441 0.000 1.103 186 R CA 1.621 57.185 56.100 -0.892 0.000 0.983 186 R CB -1.362 28.410 30.300 -0.880 0.000 0.874 186 R HN 0.356 nan 8.270 nan 0.000 0.451 187 R N -0.511 119.812 120.500 -0.295 0.000 2.280 187 R HA 0.080 4.406 4.340 -0.023 0.000 0.195 187 R C 0.773 176.927 176.300 -0.243 0.000 0.935 187 R CA 0.152 56.116 56.100 -0.226 0.000 1.033 187 R CB 0.380 30.584 30.300 -0.160 0.000 0.964 187 R HN 0.508 nan 8.270 nan 0.000 0.489 188 Q N 1.103 120.702 119.800 -0.334 0.000 2.390 188 Q HA 0.192 4.518 4.340 -0.023 0.000 0.249 188 Q C 1.219 177.101 176.000 -0.196 0.000 0.996 188 Q CA -0.317 55.301 55.803 -0.307 0.000 0.899 188 Q CB 1.630 30.075 28.738 -0.489 0.000 1.216 188 Q HN 0.173 nan 8.270 nan 0.000 0.465 189 V N 3.418 123.254 119.914 -0.131 0.000 2.439 189 V HA -0.334 3.772 4.120 -0.023 0.000 0.253 189 V C 1.882 177.946 176.094 -0.051 0.000 1.074 189 V CA 3.021 65.276 62.300 -0.074 0.000 1.076 189 V CB -1.424 30.365 31.823 -0.056 0.000 0.664 189 V HN 0.885 nan 8.190 nan 0.000 0.461 190 E N -0.086 120.070 120.200 -0.073 0.000 2.472 190 E HA 0.173 4.510 4.350 -0.023 0.000 0.200 190 E C 1.631 178.214 176.600 -0.029 0.000 1.046 190 E CA 1.144 57.514 56.400 -0.050 0.000 0.871 190 E CB -0.433 29.227 29.700 -0.067 0.000 0.806 190 E HN 0.822 nan 8.360 nan 0.000 0.533 191 L N 0.360 121.564 121.223 -0.031 0.000 3.014 191 L HA 0.131 4.458 4.340 -0.023 0.000 0.263 191 L C 2.313 179.289 176.870 0.177 0.000 1.207 191 L CA 0.632 55.513 54.840 0.068 0.000 1.017 191 L CB 0.515 42.579 42.059 0.008 0.000 1.360 191 L HN 0.327 nan 8.230 nan 0.000 0.560 192 S N -1.467 114.303 115.700 0.118 0.000 2.383 192 S HA -0.197 4.260 4.470 -0.023 0.000 0.229 192 S C 1.837 176.567 174.600 0.218 0.000 1.030 192 S CA 1.873 60.175 58.200 0.169 0.000 1.002 192 S CB -0.541 62.719 63.200 0.099 0.000 0.829 192 S HN 0.377 nan 8.310 nan 0.000 0.467 193 T N 2.392 117.051 114.554 0.174 0.000 2.777 193 T HA 0.098 4.434 4.350 -0.023 0.000 0.266 193 T C 1.850 176.694 174.700 0.240 0.000 1.040 193 T CA 1.604 63.808 62.100 0.173 0.000 1.141 193 T CB -0.380 68.565 68.868 0.129 0.000 0.868 193 T HN 0.399 nan 8.240 nan 0.000 0.444 194 M N -0.311 119.470 119.600 0.300 0.000 2.099 194 M HA -0.033 4.433 4.480 -0.023 0.000 0.262 194 M C 2.190 178.713 176.300 0.372 0.000 1.067 194 M CA 1.608 57.157 55.300 0.416 0.000 1.124 194 M CB -0.490 32.384 32.600 0.456 0.000 1.353 194 M HN 0.270 nan 8.290 nan 0.000 0.410 195 Y N 1.243 121.698 120.300 0.258 0.000 2.165 195 Y HA -0.344 4.193 4.550 -0.023 0.000 0.286 195 Y C 2.720 178.700 175.900 0.132 0.000 1.155 195 Y CA 2.720 60.938 58.100 0.196 0.000 1.164 195 Y CB -0.382 38.200 38.460 0.202 0.000 0.978 195 Y HN 0.197 nan 8.280 nan 0.000 0.513 196 R N 0.075 120.633 120.500 0.096 0.000 2.091 196 R HA -0.216 4.111 4.340 -0.023 0.000 0.238 196 R C 2.263 178.530 176.300 -0.055 0.000 1.136 196 R CA 2.003 58.094 56.100 -0.015 0.000 0.959 196 R CB -2.149 28.202 30.300 0.086 0.000 0.856 196 R HN 0.742 nan 8.270 nan 0.000 0.437 197 H N 0.125 119.153 119.070 -0.070 0.000 2.326 197 H HA 0.076 4.619 4.556 -0.022 0.000 0.301 197 H C 2.181 177.421 175.328 -0.147 0.000 1.081 197 H CA 2.011 57.992 56.048 -0.112 0.000 1.334 197 H CB -0.140 29.509 29.762 -0.190 0.000 1.385 197 H HN 0.460 nan 8.280 nan 0.000 0.504 198 M N 0.812 120.373 119.600 -0.065 0.000 2.117 198 M HA -0.164 4.302 4.480 -0.023 0.000 0.262 198 M C 2.244 178.429 176.300 -0.191 0.000 1.065 198 M CA 2.030 57.273 55.300 -0.096 0.000 1.114 198 M CB -0.327 32.253 32.600 -0.034 0.000 1.361 198 M HN 0.398 nan 8.290 nan 0.000 0.408 199 E N 0.871 120.855 120.200 -0.359 0.000 2.463 199 E HA -0.184 4.152 4.350 -0.023 0.000 0.201 199 E C 1.211 177.628 176.600 -0.305 0.000 1.045 199 E CA 0.966 57.145 56.400 -0.368 0.000 0.872 199 E CB -0.259 29.108 29.700 -0.555 0.000 0.797 199 E HN 0.527 nan 8.360 nan 0.000 0.538 200 K N -0.591 119.590 120.400 -0.366 0.000 2.361 200 K HA 0.101 4.408 4.320 -0.023 0.000 0.194 200 K C 0.431 176.551 176.600 -0.800 0.000 1.032 200 K CA 0.475 56.434 56.287 -0.548 0.000 1.048 200 K CB 0.341 32.460 32.500 -0.636 0.000 0.842 200 K HN 0.272 nan 8.250 nan 0.000 0.526 201 H N -1.237 117.653 119.070 -0.299 0.000 3.398 201 H HA 0.182 4.724 4.556 -0.023 0.000 0.260 201 H C -0.512 174.691 175.328 -0.208 0.000 1.189 201 H CA -0.564 55.322 56.048 -0.269 0.000 1.145 201 H CB 0.358 29.976 29.762 -0.241 0.000 1.599 201 H HN 0.033 nan 8.280 nan 0.000 0.615 202 N N 1.009 119.679 118.700 -0.051 0.000 2.294 202 N HA -0.070 4.657 4.740 -0.023 0.000 0.248 202 N C -0.965 174.499 175.510 -0.077 0.000 1.242 202 N CA 0.456 53.529 53.050 0.038 0.000 0.848 202 N CB 0.556 39.063 38.487 0.033 0.000 1.084 202 N HN 0.177 nan 8.380 nan 0.000 0.457 203 Y N 0.646 120.906 120.300 -0.067 0.000 2.453 203 Y HA 0.140 4.677 4.550 -0.023 0.000 0.326 203 Y C 1.459 177.307 175.900 -0.088 0.000 1.186 203 Y CA -0.721 57.310 58.100 -0.116 0.000 1.200 203 Y CB 0.947 39.274 38.460 -0.222 0.000 1.247 203 Y HN 0.498 nan 8.280 nan 0.000 0.482 204 E N 0.461 120.688 120.200 0.046 0.000 2.150 204 E HA -0.048 4.288 4.350 -0.023 0.000 0.193 204 E C 0.081 176.702 176.600 0.036 0.000 0.985 204 E CA 0.997 57.415 56.400 0.030 0.000 0.814 204 E CB 0.006 29.712 29.700 0.010 0.000 0.752 204 E HN 0.518 nan 8.360 nan 0.000 0.466 205 S N -2.022 113.679 115.700 0.003 0.000 2.588 205 S HA 0.642 5.099 4.470 -0.023 0.000 0.275 205 S C 0.655 175.117 174.600 -0.230 0.000 1.130 205 S CA -0.293 57.876 58.200 -0.052 0.000 0.855 205 S CB 1.928 65.118 63.200 -0.016 0.000 1.116 205 S HN -0.009 nan 8.310 nan 0.000 0.472 206 A N 1.536 124.179 122.820 -0.295 0.000 1.933 206 A HA 0.257 4.563 4.320 -0.023 0.000 0.218 206 A C 2.309 179.609 177.584 -0.474 0.000 1.175 206 A CA 1.885 53.590 52.037 -0.554 0.000 0.628 206 A CB -1.600 17.176 19.000 -0.373 0.000 0.814 206 A HN 1.541 nan 8.150 nan 0.000 0.444 207 A N -0.065 122.619 122.820 -0.227 0.000 1.883 207 A HA -0.224 4.083 4.320 -0.023 0.000 0.217 207 A C 1.925 179.365 177.584 -0.240 0.000 1.186 207 A CA 1.817 53.754 52.037 -0.166 0.000 0.624 207 A CB -0.585 18.380 19.000 -0.057 0.000 0.822 207 A HN 0.644 nan 8.150 nan 0.000 0.444 208 E N -0.444 119.618 120.200 -0.231 0.000 2.110 208 E HA -0.076 4.260 4.350 -0.023 0.000 0.193 208 E C 2.325 178.602 176.600 -0.539 0.000 0.988 208 E CA 0.883 57.156 56.400 -0.211 0.000 0.804 208 E CB -0.276 29.422 29.700 -0.004 0.000 0.745 208 E HN 0.631 nan 8.360 nan 0.000 0.458 209 A N 1.191 123.478 122.820 -0.889 0.000 1.877 209 A HA -0.170 4.137 4.320 -0.023 0.000 0.216 209 A C 2.177 179.146 177.584 -1.026 0.000 1.186 209 A CA 1.075 52.225 52.037 -1.479 0.000 0.620 209 A CB -0.591 17.250 19.000 -1.932 0.000 0.822 209 A HN 0.134 nan 8.150 nan 0.000 0.443 210 I N -0.740 119.360 120.570 -0.784 0.000 2.208 210 I HA -0.292 3.864 4.170 -0.023 0.000 0.245 210 I C 2.751 178.702 176.117 -0.277 0.000 1.097 210 I CA 1.837 62.907 61.300 -0.383 0.000 1.363 210 I CB -0.289 37.590 38.000 -0.201 0.000 1.051 210 I HN 0.399 nan 8.210 nan 0.000 0.413 211 Q N 1.277 120.912 119.800 -0.276 0.000 2.170 211 Q HA -0.146 4.180 4.340 -0.023 0.000 0.203 211 Q C 2.120 178.000 176.000 -0.200 0.000 0.976 211 Q CA 2.019 57.712 55.803 -0.183 0.000 0.858 211 Q CB -0.271 28.383 28.738 -0.140 0.000 0.907 211 Q HN 0.499 nan 8.270 nan 0.000 0.433 212 A N -0.704 121.925 122.820 -0.319 0.000 1.933 212 A HA -0.108 4.199 4.320 -0.023 0.000 0.218 212 A C 2.219 179.659 177.584 -0.239 0.000 1.175 212 A CA 1.544 53.410 52.037 -0.286 0.000 0.628 212 A CB -0.691 18.009 19.000 -0.500 0.000 0.814 212 A HN 0.267 nan 8.150 nan 0.000 0.444 213 V N 0.175 119.939 119.914 -0.250 0.000 2.358 213 V HA -0.256 3.850 4.120 -0.023 0.000 0.246 213 V C 2.596 178.628 176.094 -0.103 0.000 1.047 213 V CA 2.156 64.361 62.300 -0.158 0.000 1.035 213 V CB -0.835 30.933 31.823 -0.091 0.000 0.658 213 V HN 0.537 nan 8.190 nan 0.000 0.452 214 R N 0.181 120.623 120.500 -0.097 0.000 2.092 214 R HA -0.108 4.218 4.340 -0.023 0.000 0.231 214 R C 1.565 177.830 176.300 -0.058 0.000 1.119 214 R CA 1.413 57.476 56.100 -0.061 0.000 0.970 214 R CB -0.337 29.929 30.300 -0.056 0.000 0.864 214 R HN 0.488 nan 8.270 nan 0.000 0.440 215 D N 0.372 120.725 120.400 -0.078 0.000 2.349 215 D HA 0.006 4.632 4.640 -0.023 0.000 0.224 215 D C -0.017 176.240 176.300 -0.070 0.000 1.029 215 D CA 0.212 54.174 54.000 -0.063 0.000 0.879 215 D CB -0.026 40.738 40.800 -0.060 0.000 0.906 215 D HN 0.149 nan 8.370 nan 0.000 0.528 216 N N 0.228 118.871 118.700 -0.095 0.000 2.782 216 N HA -0.205 4.521 4.740 -0.023 0.000 0.251 216 N C 0.758 176.147 175.510 -0.203 0.000 1.101 216 N CA 0.593 53.570 53.050 -0.122 0.000 0.764 216 N CB -0.968 37.493 38.487 -0.044 0.000 1.122 216 N HN 0.395 nan 8.380 nan 0.000 0.561 217 K N -0.335 119.948 120.400 -0.195 0.000 2.334 217 K HA 0.147 4.453 4.320 -0.023 0.000 0.195 217 K C 0.402 176.848 176.600 -0.258 0.000 1.045 217 K CA 0.255 56.440 56.287 -0.171 0.000 1.004 217 K CB 0.491 32.958 32.500 -0.056 0.000 0.837 217 K HN 0.067 nan 8.250 nan 0.000 0.510 218 L N 0.024 121.052 121.223 -0.325 0.000 2.381 218 L HA 0.273 4.600 4.340 -0.023 0.000 0.274 218 L C 0.076 176.682 176.870 -0.440 0.000 0.988 218 L CA -0.293 54.350 54.840 -0.328 0.000 0.824 218 L CB 1.452 43.371 42.059 -0.234 0.000 1.263 218 L HN 0.032 nan 8.230 nan 0.000 0.410 219 H N 3.417 122.305 119.070 -0.303 0.000 2.482 219 H HA 0.608 5.151 4.556 -0.023 0.000 0.286 219 H C 0.095 175.207 175.328 -0.360 0.000 1.017 219 H CA 0.692 56.448 56.048 -0.488 0.000 1.322 219 H CB 0.383 29.449 29.762 -1.160 0.000 1.426 219 H HN 0.623 nan 8.280 nan 0.000 0.546 220 A N 0.478 123.231 122.820 -0.113 0.000 2.517 220 A HA 0.434 4.740 4.320 -0.023 0.000 0.297 220 A C -1.950 175.781 177.584 0.245 0.000 1.050 220 A CA -0.598 51.517 52.037 0.130 0.000 0.694 220 A CB 1.064 20.228 19.000 0.273 0.000 1.277 220 A HN 0.130 nan 8.150 nan 0.000 0.400 221 F N 3.307 123.298 119.950 0.068 0.000 2.449 221 F HA 0.710 5.224 4.527 -0.021 0.000 0.342 221 F C -0.884 175.016 175.800 0.166 0.000 1.127 221 F CA -1.617 56.414 58.000 0.052 0.000 0.975 221 F CB 0.931 39.885 39.000 -0.076 0.000 1.146 221 F HN 0.447 nan 8.300 nan 0.000 0.444 222 I N 6.913 127.442 120.570 -0.068 0.000 2.315 222 I HA 0.264 4.420 4.170 -0.023 0.000 0.291 222 I C -0.502 175.511 176.117 -0.174 0.000 1.006 222 I CA -0.108 61.194 61.300 0.002 0.000 1.265 222 I CB 0.767 38.944 38.000 0.295 0.000 1.387 222 I HN 0.663 nan 8.210 nan 0.000 0.475 223 W N 4.616 125.627 121.300 -0.481 0.000 2.803 223 W HA 0.185 4.833 4.660 -0.021 0.000 0.424 223 W C -1.270 175.070 176.519 -0.298 0.000 1.092 223 W CA -0.678 56.389 57.345 -0.463 0.000 1.184 223 W CB 1.499 30.466 29.460 -0.822 0.000 1.470 223 W HN 0.220 nan 8.180 nan 0.000 0.598 224 D N 1.413 121.505 120.400 -0.514 0.000 2.458 224 D HA 0.033 4.659 4.640 -0.023 0.000 0.243 224 D C 1.484 177.681 176.300 -0.171 0.000 1.146 224 D CA 0.859 54.603 54.000 -0.427 0.000 0.877 224 D CB 1.673 42.190 40.800 -0.473 0.000 1.176 224 D HN 0.358 nan 8.370 nan 0.000 0.461 225 S N 2.187 117.764 115.700 -0.206 0.000 2.402 225 S HA -0.174 4.282 4.470 -0.023 0.000 0.229 225 S C 1.916 176.508 174.600 -0.013 0.000 1.021 225 S CA 0.751 58.888 58.200 -0.105 0.000 0.974 225 S CB -0.140 62.965 63.200 -0.157 0.000 0.800 225 S HN 0.484 nan 8.310 nan 0.000 0.484 226 A N 1.163 123.962 122.820 -0.036 0.000 1.978 226 A HA 0.063 4.369 4.320 -0.023 0.000 0.220 226 A C 2.324 180.090 177.584 0.302 0.000 1.170 226 A CA 1.731 53.852 52.037 0.139 0.000 0.636 226 A CB -0.812 18.295 19.000 0.177 0.000 0.810 226 A HN 0.481 nan 8.150 nan 0.000 0.448 227 V N -0.461 119.604 119.914 0.251 0.000 2.492 227 V HA -0.078 4.029 4.120 -0.023 0.000 0.241 227 V C 2.429 178.726 176.094 0.337 0.000 1.041 227 V CA 1.277 63.778 62.300 0.336 0.000 1.057 227 V CB -0.583 31.449 31.823 0.347 0.000 0.711 227 V HN 0.537 nan 8.190 nan 0.000 0.468 228 L N -0.049 121.330 121.223 0.260 0.000 2.131 228 L HA -0.165 4.161 4.340 -0.023 0.000 0.210 228 L C 2.523 179.491 176.870 0.163 0.000 1.092 228 L CA 1.573 56.540 54.840 0.212 0.000 0.759 228 L CB -0.652 41.494 42.059 0.146 0.000 0.903 228 L HN 0.423 nan 8.230 nan 0.000 0.435 229 E N -0.263 120.029 120.200 0.154 0.000 2.106 229 E HA -0.235 4.102 4.350 -0.023 0.000 0.192 229 E C 2.007 178.706 176.600 0.165 0.000 0.984 229 E CA 1.216 57.694 56.400 0.130 0.000 0.806 229 E CB -0.132 29.636 29.700 0.113 0.000 0.750 229 E HN 0.396 nan 8.360 nan 0.000 0.458 230 F N 2.418 122.421 119.950 0.088 0.000 2.128 230 F HA -0.122 4.391 4.527 -0.024 0.000 0.295 230 F C 2.136 177.991 175.800 0.092 0.000 1.100 230 F CA 1.228 59.280 58.000 0.088 0.000 1.260 230 F CB 0.044 39.093 39.000 0.081 0.000 1.009 230 F HN -0.176 nan 8.300 nan 0.000 0.476 231 E N 0.807 121.003 120.200 -0.007 0.000 2.085 231 E HA -0.219 4.117 4.350 -0.023 0.000 0.194 231 E C 2.399 178.927 176.600 -0.121 0.000 0.994 231 E CA 1.278 57.615 56.400 -0.104 0.000 0.801 231 E CB -0.919 28.840 29.700 0.097 0.000 0.743 231 E HN 0.510 nan 8.360 nan 0.000 0.453 232 A N 1.447 124.246 122.820 -0.035 0.000 1.898 232 A HA -0.163 4.144 4.320 -0.023 0.000 0.216 232 A C 2.388 179.937 177.584 -0.059 0.000 1.181 232 A CA 2.091 54.116 52.037 -0.019 0.000 0.620 232 A CB -0.592 18.425 19.000 0.028 0.000 0.819 232 A HN 0.340 nan 8.150 nan 0.000 0.442 233 S N -1.044 114.603 115.700 -0.088 0.000 2.474 233 S HA -0.138 4.319 4.470 -0.023 0.000 0.235 233 S C 1.606 176.121 174.600 -0.141 0.000 0.997 233 S CA 1.243 59.393 58.200 -0.084 0.000 0.949 233 S CB -0.215 62.961 63.200 -0.040 0.000 0.766 233 S HN 0.547 nan 8.310 nan 0.000 0.517 234 Q N 0.825 120.475 119.800 -0.250 0.000 2.402 234 Q HA 0.309 4.635 4.340 -0.023 0.000 0.206 234 Q C -0.145 175.789 176.000 -0.110 0.000 0.919 234 Q CA 0.705 56.374 55.803 -0.223 0.000 0.923 234 Q CB 0.171 28.680 28.738 -0.381 0.000 1.048 234 Q HN 0.625 nan 8.270 nan 0.000 0.515 235 K N -0.205 120.143 120.400 -0.087 0.000 2.502 235 K HA 0.283 4.589 4.320 -0.023 0.000 0.254 235 K C 0.177 176.762 176.600 -0.024 0.000 0.947 235 K CA -0.352 55.909 56.287 -0.044 0.000 0.834 235 K CB 1.707 34.184 32.500 -0.039 0.000 1.112 235 K HN -0.131 nan 8.250 nan 0.000 0.427 236 C N 1.496 120.787 119.300 -0.014 0.000 2.419 236 C HA -0.108 4.339 4.460 -0.023 0.000 0.283 236 C C 1.702 176.695 174.990 0.004 0.000 1.373 236 C CA 0.995 60.011 59.018 -0.003 0.000 1.781 236 C CB -0.731 27.009 27.740 0.000 0.000 1.886 236 C HN 0.890 nan 8.230 nan 0.000 0.520 237 D N -0.164 120.238 120.400 0.003 0.000 2.339 237 D HA 0.062 4.688 4.640 -0.023 0.000 0.217 237 D C 0.422 176.732 176.300 0.016 0.000 1.050 237 D CA 0.437 54.443 54.000 0.010 0.000 0.856 237 D CB 0.007 40.810 40.800 0.005 0.000 0.922 237 D HN 0.391 nan 8.370 nan 0.000 0.518 238 L N 0.638 121.869 121.223 0.013 0.000 2.354 238 L HA 0.608 4.935 4.340 -0.023 0.000 0.269 238 L C -0.315 176.574 176.870 0.032 0.000 1.005 238 L CA -1.261 53.594 54.840 0.025 0.000 0.819 238 L CB 2.380 44.450 42.059 0.018 0.000 1.311 238 L HN -0.102 nan 8.230 nan 0.000 0.423 239 V N -1.835 118.109 119.914 0.051 0.000 3.178 239 V HA 0.707 4.813 4.120 -0.023 0.000 0.302 239 V C -0.362 175.776 176.094 0.072 0.000 1.262 239 V CA -0.658 61.674 62.300 0.054 0.000 1.030 239 V CB 1.790 33.643 31.823 0.051 0.000 1.074 239 V HN 0.813 nan 8.190 nan 0.000 0.438 240 T N -0.511 114.084 114.554 0.068 0.000 2.934 240 T HA 0.805 5.142 4.350 -0.023 0.000 0.283 240 T C -0.079 174.666 174.700 0.074 0.000 1.005 240 T CA -0.139 62.007 62.100 0.077 0.000 1.041 240 T CB 1.653 70.560 68.868 0.064 0.000 1.042 240 T HN 1.552 nan 8.240 nan 0.000 0.505 241 T N -0.534 114.072 114.554 0.086 0.000 2.894 241 T HA 0.642 4.978 4.350 -0.023 0.000 0.309 241 T C 0.020 174.772 174.700 0.087 0.000 1.208 241 T CA 0.819 62.966 62.100 0.079 0.000 1.016 241 T CB 0.775 69.693 68.868 0.083 0.000 1.192 241 T HN 2.028 nan 8.240 nan 0.000 0.491 242 G N 0.897 109.737 108.800 0.067 0.000 2.795 242 G HA2 0.354 4.301 3.960 -0.023 0.000 0.664 242 G HA3 0.354 4.301 3.960 -0.023 0.000 0.664 242 G C -0.301 174.649 174.900 0.084 0.000 1.381 242 G CA 0.312 45.456 45.100 0.073 0.000 0.853 242 G HN 1.301 nan 8.290 nan 0.000 0.545 243 E N 0.121 120.377 120.200 0.093 0.000 2.343 243 E HA 0.650 4.986 4.350 -0.023 0.000 0.269 243 E C 1.011 177.704 176.600 0.155 0.000 1.047 243 E CA -0.110 56.345 56.400 0.091 0.000 0.874 243 E CB 0.591 30.335 29.700 0.073 0.000 1.033 243 E HN 1.025 nan 8.360 nan 0.000 0.409 244 L N 1.331 122.599 121.223 0.075 0.000 2.439 244 L HA 0.536 4.863 4.340 -0.023 0.000 0.269 244 L C 0.087 177.029 176.870 0.120 0.000 1.179 244 L CA -0.084 54.760 54.840 0.007 0.000 0.828 244 L CB 0.008 42.004 42.059 -0.106 0.000 1.106 244 L HN 0.816 nan 8.230 nan 0.000 0.467 245 F N 0.898 120.845 119.950 -0.005 0.000 2.588 245 F HA 0.564 5.076 4.527 -0.024 0.000 0.314 245 F C -0.236 175.583 175.800 0.032 0.000 1.069 245 F CA -1.440 56.580 58.000 0.032 0.000 0.931 245 F CB 0.969 40.016 39.000 0.079 0.000 1.260 245 F HN 0.346 nan 8.300 nan 0.000 0.465 246 F N 1.956 121.877 119.950 -0.049 0.000 2.807 246 F HA -0.192 4.320 4.527 -0.026 0.000 0.297 246 F C -0.179 175.428 175.800 -0.322 0.000 1.024 246 F CA -0.287 57.550 58.000 -0.273 0.000 1.008 246 F CB -0.714 37.865 39.000 -0.702 0.000 1.142 246 F HN 0.767 nan 8.300 nan 0.000 0.829 247 R N 2.121 122.565 120.500 -0.093 0.000 2.643 247 R HA 0.578 4.905 4.340 -0.023 0.000 0.270 247 R C 0.576 176.688 176.300 -0.313 0.000 1.061 247 R CA 0.716 56.668 56.100 -0.248 0.000 1.107 247 R CB 1.026 31.244 30.300 -0.136 0.000 0.999 247 R HN 0.623 nan 8.270 nan 0.000 0.460 248 S N -0.179 115.259 115.700 -0.436 0.000 2.672 248 S HA 0.687 5.144 4.470 -0.023 0.000 0.271 248 S C -0.635 173.702 174.600 -0.439 0.000 1.171 248 S CA -0.886 57.059 58.200 -0.425 0.000 0.817 248 S CB 1.827 64.642 63.200 -0.641 0.000 1.150 248 S HN 0.675 nan 8.310 nan 0.000 0.478 249 G N -0.265 108.293 108.800 -0.404 0.000 2.537 249 G HA2 0.700 4.647 3.960 -0.023 0.000 0.308 249 G HA3 0.700 4.647 3.960 -0.023 0.000 0.308 249 G C -1.739 172.883 174.900 -0.463 0.000 1.237 249 G CA -0.687 44.121 45.100 -0.487 0.000 0.968 249 G HN 0.371 nan 8.290 nan 0.000 0.481 250 F N 0.253 119.772 119.950 -0.719 0.000 2.436 250 F HA 0.752 5.267 4.527 -0.019 0.000 0.340 250 F C 0.792 176.004 175.800 -0.980 0.000 1.113 250 F CA -1.388 56.095 58.000 -0.863 0.000 1.022 250 F CB 1.895 40.182 39.000 -1.188 0.000 1.128 250 F HN 0.625 nan 8.300 nan 0.000 0.466 251 G N 2.658 111.335 108.800 -0.205 0.000 2.642 251 G HA2 0.640 4.586 3.960 -0.023 0.000 0.293 251 G HA3 0.640 4.586 3.960 -0.023 0.000 0.293 251 G C -1.244 173.920 174.900 0.441 0.000 1.341 251 G CA -0.875 44.295 45.100 0.117 0.000 0.916 251 G HN 0.482 nan 8.290 nan 0.000 0.474 252 I N 1.237 122.072 120.570 0.441 0.000 2.471 252 I HA 0.311 4.467 4.170 -0.023 0.000 0.286 252 I C 1.162 177.368 176.117 0.148 0.000 1.079 252 I CA -0.131 61.336 61.300 0.278 0.000 1.398 252 I CB 1.120 39.231 38.000 0.186 0.000 1.403 252 I HN 0.467 nan 8.210 nan 0.000 0.530 253 G N 7.084 115.889 108.800 0.008 0.000 2.356 253 G HA2 0.686 4.632 3.960 -0.023 0.000 0.298 253 G HA3 0.686 4.632 3.960 -0.023 0.000 0.298 253 G C -0.616 174.185 174.900 -0.164 0.000 1.145 253 G CA -0.522 44.428 45.100 -0.249 0.000 0.850 253 G HN 0.522 nan 8.290 nan 0.000 0.487 254 M N 0.696 120.182 119.600 -0.191 0.000 2.575 254 M HA 0.411 4.877 4.480 -0.023 0.000 0.284 254 M C 0.087 176.322 176.300 -0.108 0.000 1.253 254 M CA -0.818 54.446 55.300 -0.060 0.000 0.861 254 M CB 2.896 35.530 32.600 0.056 0.000 1.733 254 M HN 0.402 nan 8.290 nan 0.000 0.462 255 R N 1.064 121.532 120.500 -0.053 0.000 2.738 255 R HA 0.244 4.571 4.340 -0.023 0.000 0.268 255 R C -0.373 175.877 176.300 -0.082 0.000 1.062 255 R CA -0.204 55.851 56.100 -0.074 0.000 1.158 255 R CB 0.461 30.733 30.300 -0.048 0.000 1.046 255 R HN 0.509 nan 8.270 nan 0.000 0.493 256 K N 1.901 122.254 120.400 -0.077 0.000 2.518 256 K HA -0.145 4.161 4.320 -0.023 0.000 0.276 256 K C -0.182 176.371 176.600 -0.078 0.000 0.974 256 K CA 0.658 56.904 56.287 -0.068 0.000 0.986 256 K CB 0.196 32.663 32.500 -0.054 0.000 0.901 256 K HN 0.682 nan 8.250 nan 0.000 0.497 257 D N 0.426 120.784 120.400 -0.071 0.000 2.751 257 D HA -0.170 4.456 4.640 -0.023 0.000 0.233 257 D C -0.410 175.804 176.300 -0.144 0.000 1.149 257 D CA 0.785 54.733 54.000 -0.088 0.000 0.682 257 D CB -0.836 39.916 40.800 -0.080 0.000 1.068 257 D HN 0.476 nan 8.370 nan 0.000 0.429 258 S N 0.938 116.544 115.700 -0.156 0.000 2.548 258 S HA 0.265 4.721 4.470 -0.023 0.000 0.277 258 S C -0.679 173.731 174.600 -0.315 0.000 1.315 258 S CA -1.096 56.931 58.200 -0.288 0.000 1.050 258 S CB 1.516 64.611 63.200 -0.177 0.000 0.918 258 S HN 0.003 nan 8.310 nan 0.000 0.497 259 P HA 0.028 nan 4.420 nan 0.000 0.237 259 P C 0.705 177.842 177.300 -0.271 0.000 1.178 259 P CA 0.611 63.468 63.100 -0.404 0.000 0.766 259 P CB 0.044 31.455 31.700 -0.482 0.000 0.876 260 W N 0.641 121.918 121.300 -0.039 0.000 2.704 260 W HA 0.231 4.877 4.660 -0.024 0.000 0.266 260 W C 2.111 178.625 176.519 -0.009 0.000 1.266 260 W CA -0.112 57.211 57.345 -0.037 0.000 1.377 260 W CB -1.013 28.384 29.460 -0.105 0.000 1.082 260 W HN 0.067 nan 8.180 nan 0.000 0.608 261 K N 1.252 121.753 120.400 0.168 0.000 2.015 261 K HA -0.338 3.969 4.320 -0.023 0.000 0.216 261 K C 2.131 178.797 176.600 0.111 0.000 1.052 261 K CA 2.488 58.850 56.287 0.124 0.000 0.937 261 K CB -0.231 32.309 32.500 0.066 0.000 0.719 261 K HN -0.088 nan 8.250 nan 0.000 0.446 262 Q N 1.014 120.863 119.800 0.082 0.000 2.045 262 Q HA -0.172 4.154 4.340 -0.023 0.000 0.206 262 Q C 1.435 177.490 176.000 0.092 0.000 0.991 262 Q CA 2.422 58.271 55.803 0.076 0.000 0.851 262 Q CB -0.268 28.501 28.738 0.052 0.000 0.911 262 Q HN 0.480 nan 8.270 nan 0.000 0.418 263 N N -1.188 117.577 118.700 0.108 0.000 2.331 263 N HA -0.093 4.634 4.740 -0.023 0.000 0.180 263 N C 1.564 177.145 175.510 0.117 0.000 1.019 263 N CA 0.842 53.958 53.050 0.110 0.000 0.881 263 N CB 0.182 38.745 38.487 0.127 0.000 0.972 263 N HN 0.063 nan 8.380 nan 0.000 0.435 264 V N 0.381 120.381 119.914 0.143 0.000 2.358 264 V HA -0.182 3.925 4.120 -0.023 0.000 0.246 264 V C 2.174 178.343 176.094 0.126 0.000 1.047 264 V CA 1.513 63.895 62.300 0.136 0.000 1.035 264 V CB -0.366 31.546 31.823 0.149 0.000 0.658 264 V HN 0.243 nan 8.190 nan 0.000 0.452 265 S N -0.077 115.700 115.700 0.129 0.000 2.368 265 S HA -0.087 4.369 4.470 -0.023 0.000 0.225 265 S C 1.902 176.573 174.600 0.118 0.000 1.030 265 S CA 1.408 59.686 58.200 0.131 0.000 0.999 265 S CB -0.315 62.956 63.200 0.119 0.000 0.844 265 S HN 0.447 nan 8.310 nan 0.000 0.459 266 L N 0.768 122.048 121.223 0.096 0.000 2.083 266 L HA -0.094 4.232 4.340 -0.023 0.000 0.209 266 L C 2.693 179.605 176.870 0.069 0.000 1.083 266 L CA 1.177 56.065 54.840 0.080 0.000 0.752 266 L CB -0.564 41.534 42.059 0.064 0.000 0.899 266 L HN 0.333 nan 8.230 nan 0.000 0.433 267 S N 0.199 115.933 115.700 0.056 0.000 2.368 267 S HA -0.130 4.327 4.470 -0.023 0.000 0.224 267 S C 1.977 176.592 174.600 0.025 0.000 1.029 267 S CA 1.027 59.234 58.200 0.010 0.000 0.988 267 S CB -0.154 63.035 63.200 -0.018 0.000 0.838 267 S HN 0.284 nan 8.310 nan 0.000 0.462 268 I N 1.171 121.791 120.570 0.084 0.000 2.226 268 I HA -0.173 3.984 4.170 -0.023 0.000 0.245 268 I C 2.219 178.459 176.117 0.204 0.000 1.100 268 I CA 1.074 62.454 61.300 0.132 0.000 1.374 268 I CB -0.323 37.805 38.000 0.212 0.000 1.057 268 I HN 0.314 nan 8.210 nan 0.000 0.413 269 L N 0.466 121.821 121.223 0.221 0.000 2.046 269 L HA -0.237 4.089 4.340 -0.023 0.000 0.208 269 L C 2.611 179.604 176.870 0.205 0.000 1.077 269 L CA 1.249 56.243 54.840 0.257 0.000 0.747 269 L CB -0.562 41.600 42.059 0.172 0.000 0.896 269 L HN 0.176 nan 8.230 nan 0.000 0.432 270 K N 0.270 120.744 120.400 0.123 0.000 2.063 270 K HA -0.136 4.171 4.320 -0.023 0.000 0.208 270 K C 2.097 178.753 176.600 0.094 0.000 1.048 270 K CA 1.893 58.231 56.287 0.085 0.000 0.928 270 K CB -0.332 32.188 32.500 0.033 0.000 0.713 270 K HN 0.059 nan 8.250 nan 0.000 0.442 271 S N 0.018 115.760 115.700 0.071 0.000 2.423 271 S HA -0.095 4.362 4.470 -0.023 0.000 0.231 271 S C 1.623 176.304 174.600 0.135 0.000 1.014 271 S CA 0.809 59.071 58.200 0.102 0.000 0.965 271 S CB -0.437 62.822 63.200 0.097 0.000 0.785 271 S HN 0.403 nan 8.310 nan 0.000 0.495 272 H N 1.079 120.264 119.070 0.193 0.000 2.462 272 H HA 0.096 4.642 4.556 -0.016 0.000 0.292 272 H C 1.758 177.179 175.328 0.155 0.000 1.049 272 H CA 1.032 57.199 56.048 0.199 0.000 1.334 272 H CB 0.112 30.011 29.762 0.229 0.000 1.404 272 H HN 0.548 nan 8.280 nan 0.000 0.544 273 E N 0.156 120.502 120.200 0.244 0.000 2.340 273 E HA -0.039 4.297 4.350 -0.023 0.000 0.194 273 E C 1.270 177.945 176.600 0.124 0.000 0.996 273 E CA 0.373 56.870 56.400 0.162 0.000 0.869 273 E CB 0.134 29.911 29.700 0.129 0.000 0.835 273 E HN 0.658 nan 8.360 nan 0.000 0.493 274 N N -1.064 117.712 118.700 0.127 0.000 2.203 274 N HA 0.100 4.826 4.740 -0.023 0.000 0.207 274 N C 1.116 176.697 175.510 0.119 0.000 1.130 274 N CA 0.400 53.513 53.050 0.106 0.000 0.861 274 N CB 1.093 39.632 38.487 0.086 0.000 1.005 274 N HN 0.105 nan 8.380 nan 0.000 0.507 275 G N 0.992 109.872 108.800 0.133 0.000 2.217 275 G HA2 -0.379 3.568 3.960 -0.023 0.000 0.246 275 G HA3 -0.379 3.568 3.960 -0.023 0.000 0.246 275 G C 0.351 175.315 174.900 0.106 0.000 0.990 275 G CA 0.252 45.417 45.100 0.109 0.000 0.627 275 G HN 0.389 nan 8.290 nan 0.000 0.522 276 F N 0.745 120.695 119.950 0.000 0.000 2.095 276 F HA 0.106 4.619 4.527 -0.025 0.000 0.298 276 F C 2.567 178.334 175.800 -0.056 0.000 1.104 276 F CA 2.821 60.800 58.000 -0.035 0.000 1.232 276 F CB -0.149 38.820 39.000 -0.051 0.000 0.987 276 F HN 0.214 nan 8.300 nan 0.000 0.475 277 M N 1.183 120.817 119.600 0.056 0.000 2.175 277 M HA -0.049 4.418 4.480 -0.023 0.000 0.264 277 M C 2.314 178.622 176.300 0.014 0.000 1.063 277 M CA 2.167 57.450 55.300 -0.028 0.000 1.119 277 M CB -1.087 31.481 32.600 -0.053 0.000 1.377 277 M HN 0.316 nan 8.290 nan 0.000 0.415 278 E N -0.310 119.923 120.200 0.054 0.000 2.106 278 E HA -0.209 4.128 4.350 -0.023 0.000 0.192 278 E C 1.715 178.311 176.600 -0.006 0.000 0.984 278 E CA 1.814 58.258 56.400 0.073 0.000 0.806 278 E CB -1.179 28.570 29.700 0.080 0.000 0.750 278 E HN 0.608 nan 8.360 nan 0.000 0.458 279 D N 0.207 120.543 120.400 -0.107 0.000 2.117 279 D HA -0.075 4.551 4.640 -0.023 0.000 0.197 279 D C 2.053 178.216 176.300 -0.228 0.000 0.987 279 D CA 0.844 54.736 54.000 -0.179 0.000 0.829 279 D CB -0.192 40.451 40.800 -0.262 0.000 0.961 279 D HN 0.417 nan 8.370 nan 0.000 0.460 280 L N 0.671 121.691 121.223 -0.338 0.000 2.056 280 L HA -0.147 4.180 4.340 -0.023 0.000 0.207 280 L C 2.246 179.179 176.870 0.106 0.000 1.078 280 L CA 1.180 55.846 54.840 -0.290 0.000 0.749 280 L CB -0.363 41.182 42.059 -0.856 0.000 0.901 280 L HN 0.086 nan 8.230 nan 0.000 0.433 281 D N 0.830 121.360 120.400 0.217 0.000 2.117 281 D HA -0.237 4.389 4.640 -0.023 0.000 0.197 281 D C 2.166 178.566 176.300 0.167 0.000 0.987 281 D CA 2.078 56.267 54.000 0.314 0.000 0.829 281 D CB 0.418 41.377 40.800 0.265 0.000 0.961 281 D HN 0.253 nan 8.370 nan 0.000 0.460 282 K N 0.267 120.704 120.400 0.062 0.000 2.097 282 K HA -0.088 4.218 4.320 -0.023 0.000 0.205 282 K C 2.285 178.848 176.600 -0.061 0.000 1.050 282 K CA 1.773 58.065 56.287 0.009 0.000 0.938 282 K CB -1.417 31.070 32.500 -0.022 0.000 0.718 282 K HN 0.218 nan 8.250 nan 0.000 0.442 283 T N -0.795 113.663 114.554 -0.161 0.000 2.777 283 T HA -0.095 4.241 4.350 -0.023 0.000 0.266 283 T C 1.413 175.784 174.700 -0.547 0.000 1.040 283 T CA 1.386 63.230 62.100 -0.425 0.000 1.141 283 T CB -0.249 68.237 68.868 -0.637 0.000 0.868 283 T HN 0.774 nan 8.240 nan 0.000 0.444 284 W N 0.972 122.293 121.300 0.034 0.000 3.278 284 W HA 0.495 5.140 4.660 -0.024 0.000 0.308 284 W C 0.064 176.641 176.519 0.096 0.000 1.253 284 W CA -0.410 56.968 57.345 0.054 0.000 1.759 284 W CB 0.384 29.865 29.460 0.035 0.000 1.093 284 W HN -0.061 nan 8.180 nan 0.000 0.648 285 V N 0.000 120.074 119.914 0.267 0.000 2.409 285 V HA 0.000 4.106 4.120 -0.023 0.000 0.244 285 V CA 0.000 62.485 62.300 0.309 0.000 1.235 285 V CB 0.000 31.986 31.823 0.271 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556