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 3e2k_1_A DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPSDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.686 177.584 0.171 0.000 1.274 30 A CA 0.000 52.224 52.037 0.312 0.000 0.836 30 A CB 0.000 19.217 19.000 0.362 0.000 0.831 31 E N 1.173 121.430 120.200 0.096 0.000 2.070 31 E HA -0.169 4.176 4.350 -0.008 0.000 0.197 31 E C -0.858 175.726 176.600 -0.027 0.000 1.004 31 E CA 2.394 58.823 56.400 0.049 0.000 0.805 31 E CB -0.821 28.898 29.700 0.031 0.000 0.744 31 E HN 0.467 nan 8.360 nan 0.000 0.451 32 P HA -0.108 nan 4.420 nan 0.000 0.218 32 P C 1.220 178.342 177.300 -0.295 0.000 1.148 32 P CA 1.169 64.136 63.100 -0.222 0.000 0.822 32 P CB -0.318 31.184 31.700 -0.330 0.000 0.784 33 F N -0.016 119.764 119.950 -0.285 0.000 2.146 33 F HA -0.125 4.397 4.527 -0.008 0.000 0.298 33 F C 2.508 178.059 175.800 -0.416 0.000 1.096 33 F CA 0.996 58.675 58.000 -0.535 0.000 1.275 33 F CB -0.964 37.290 39.000 -1.244 0.000 1.008 33 F HN -0.124 nan 8.300 nan 0.000 0.480 34 A N -0.054 122.724 122.820 -0.070 0.000 1.908 34 A HA -0.272 4.043 4.320 -0.008 0.000 0.218 34 A C 2.057 179.698 177.584 0.096 0.000 1.181 34 A CA 2.062 54.177 52.037 0.130 0.000 0.627 34 A CB -0.621 18.492 19.000 0.189 0.000 0.818 34 A HN 0.242 nan 8.150 nan 0.000 0.445 35 K N -0.352 120.070 120.400 0.036 0.000 2.025 35 K HA -0.075 4.240 4.320 -0.008 0.000 0.207 35 K C 1.739 178.367 176.600 0.047 0.000 1.049 35 K CA 1.433 57.739 56.287 0.033 0.000 0.933 35 K CB -0.677 31.821 32.500 -0.004 0.000 0.714 35 K HN 0.299 nan 8.250 nan 0.000 0.438 36 L N 1.936 123.172 121.223 0.021 0.000 2.012 36 L HA -0.181 4.154 4.340 -0.008 0.000 0.210 36 L C 2.108 179.066 176.870 0.146 0.000 1.073 36 L CA 2.441 57.311 54.840 0.050 0.000 0.748 36 L CB -0.859 41.204 42.059 0.006 0.000 0.891 36 L HN 0.548 nan 8.230 nan 0.000 0.431 37 E N -1.627 118.685 120.200 0.186 0.000 2.152 37 E HA -0.253 4.093 4.350 -0.008 0.000 0.192 37 E C 1.971 178.747 176.600 0.292 0.000 0.983 37 E CA 1.110 57.697 56.400 0.311 0.000 0.818 37 E CB -0.489 29.418 29.700 0.345 0.000 0.758 37 E HN 0.682 nan 8.360 nan 0.000 0.467 38 Q N 0.674 120.588 119.800 0.189 0.000 2.079 38 Q HA -0.139 4.197 4.340 -0.008 0.000 0.200 38 Q C 1.646 177.709 176.000 0.106 0.000 0.974 38 Q CA 1.559 57.440 55.803 0.130 0.000 0.840 38 Q CB 0.044 28.842 28.738 0.099 0.000 0.898 38 Q HN 0.319 nan 8.270 nan 0.000 0.430 39 D N 0.336 120.805 120.400 0.115 0.000 2.123 39 D HA -0.180 4.455 4.640 -0.008 0.000 0.196 39 D C 1.432 177.816 176.300 0.140 0.000 0.992 39 D CA 0.934 54.995 54.000 0.101 0.000 0.833 39 D CB -0.275 40.579 40.800 0.090 0.000 0.954 39 D HN 0.172 nan 8.370 nan 0.000 0.455 40 F N 0.373 120.352 119.950 0.048 0.000 2.186 40 F HA 0.076 4.597 4.527 -0.009 0.000 0.299 40 F C 1.630 177.467 175.800 0.061 0.000 1.090 40 F CA 1.770 59.803 58.000 0.056 0.000 1.307 40 F CB 0.014 39.062 39.000 0.079 0.000 1.019 40 F HN 0.111 nan 8.300 nan 0.000 0.489 41 G N -0.111 108.598 108.800 -0.152 0.000 2.140 41 G HA2 0.111 4.066 3.960 -0.008 0.000 0.211 41 G HA3 0.111 4.066 3.960 -0.008 0.000 0.211 41 G C 0.314 175.046 174.900 -0.280 0.000 1.013 41 G CA 0.027 44.984 45.100 -0.237 0.000 0.705 41 G HN 1.082 nan 8.290 nan 0.000 0.508 42 G N -1.359 107.398 108.800 -0.073 0.000 2.793 42 G HA2 0.745 4.700 3.960 -0.008 0.000 0.248 42 G HA3 0.745 4.700 3.960 -0.008 0.000 0.248 42 G C -0.754 174.368 174.900 0.371 0.000 1.198 42 G CA 0.558 45.743 45.100 0.143 0.000 0.865 42 G HN 0.972 nan 8.290 nan 0.000 0.534 43 S N -0.569 115.404 115.700 0.455 0.000 2.532 43 S HA 0.751 5.216 4.470 -0.008 0.000 0.301 43 S C -0.814 174.117 174.600 0.552 0.000 1.083 43 S CA -0.289 58.178 58.200 0.444 0.000 1.025 43 S CB 1.335 64.719 63.200 0.307 0.000 1.056 43 S HN 0.445 nan 8.310 nan 0.000 0.494 44 I N 1.694 122.558 120.570 0.489 0.000 2.498 44 I HA 0.548 4.713 4.170 -0.008 0.000 0.290 44 I C 0.276 176.562 176.117 0.283 0.000 1.032 44 I CA -0.560 60.929 61.300 0.315 0.000 1.073 44 I CB 2.127 40.245 38.000 0.197 0.000 1.251 44 I HN 0.716 nan 8.210 nan 0.000 0.426 45 G N 5.324 114.042 108.800 -0.137 0.000 2.470 45 G HA2 0.690 4.645 3.960 -0.008 0.000 0.320 45 G HA3 0.690 4.645 3.960 -0.008 0.000 0.320 45 G C -1.243 173.562 174.900 -0.158 0.000 1.245 45 G CA -0.407 44.568 45.100 -0.209 0.000 0.935 45 G HN 0.330 nan 8.290 nan 0.000 0.476 46 V N 2.104 121.973 119.914 -0.075 0.000 2.760 46 V HA 0.565 4.680 4.120 -0.008 0.000 0.309 46 V C -1.523 174.607 176.094 0.060 0.000 1.077 46 V CA -0.838 61.427 62.300 -0.058 0.000 0.910 46 V CB 1.912 33.577 31.823 -0.262 0.000 1.008 46 V HN 0.764 nan 8.190 nan 0.000 0.424 47 Y N 2.789 123.074 120.300 -0.025 0.000 2.396 47 Y HA 0.787 5.332 4.550 -0.008 0.000 0.332 47 Y C -0.298 175.614 175.900 0.020 0.000 1.034 47 Y CA -0.361 57.734 58.100 -0.007 0.000 1.057 47 Y CB 1.908 40.365 38.460 -0.004 0.000 1.220 47 Y HN 0.858 nan 8.280 nan 0.000 0.440 48 A N 7.144 129.765 122.820 -0.332 0.000 2.449 48 A HA 0.882 5.197 4.320 -0.008 0.000 0.302 48 A C -1.301 176.089 177.584 -0.323 0.000 1.048 48 A CA -0.905 51.017 52.037 -0.193 0.000 0.708 48 A CB 1.297 20.248 19.000 -0.081 0.000 1.274 48 A HN 0.773 nan 8.150 nan 0.000 0.410 49 M N 1.070 120.574 119.600 -0.160 0.000 2.393 49 M HA 0.565 5.041 4.480 -0.008 0.000 0.299 49 M C -1.574 174.673 176.300 -0.088 0.000 1.103 49 M CA -0.619 54.603 55.300 -0.129 0.000 0.910 49 M CB 2.116 34.687 32.600 -0.047 0.000 1.659 49 M HN 0.506 nan 8.290 nan 0.000 0.445 50 D N 2.837 123.190 120.400 -0.079 0.000 2.347 50 D HA 0.153 4.789 4.640 -0.008 0.000 0.235 50 D C 0.926 177.188 176.300 -0.063 0.000 1.149 50 D CA 0.057 54.014 54.000 -0.072 0.000 0.850 50 D CB 1.694 42.459 40.800 -0.057 0.000 1.061 50 D HN 0.839 nan 8.370 nan 0.000 0.487 51 T N 0.247 114.756 114.554 -0.075 0.000 3.160 51 T HA 0.117 4.462 4.350 -0.008 0.000 0.257 51 T C 1.492 176.165 174.700 -0.044 0.000 1.147 51 T CA 0.473 62.539 62.100 -0.056 0.000 1.064 51 T CB 0.177 69.004 68.868 -0.068 0.000 0.949 51 T HN 0.315 nan 8.240 nan 0.000 0.526 52 G N 1.358 110.129 108.800 -0.048 0.000 2.510 52 G HA2 0.070 4.025 3.960 -0.008 0.000 0.212 52 G HA3 0.070 4.025 3.960 -0.008 0.000 0.212 52 G C 1.677 176.561 174.900 -0.026 0.000 1.151 52 G CA 0.555 45.634 45.100 -0.036 0.000 0.817 52 G HN 0.659 nan 8.290 nan 0.000 0.534 53 S N -1.567 114.117 115.700 -0.028 0.000 2.520 53 S HA 0.395 4.860 4.470 -0.008 0.000 0.219 53 S C 1.824 176.414 174.600 -0.017 0.000 1.028 53 S CA 1.097 59.285 58.200 -0.020 0.000 0.921 53 S CB 0.502 63.690 63.200 -0.021 0.000 0.844 53 S HN 1.461 nan 8.310 nan 0.000 0.495 54 G N 1.418 110.206 108.800 -0.020 0.000 2.176 54 G HA2 -0.125 3.831 3.960 -0.008 0.000 0.253 54 G HA3 -0.125 3.831 3.960 -0.008 0.000 0.253 54 G C 0.324 175.213 174.900 -0.019 0.000 0.979 54 G CA -0.018 45.074 45.100 -0.014 0.000 0.641 54 G HN 1.291 nan 8.290 nan 0.000 0.530 55 A N 0.257 123.059 122.820 -0.030 0.000 2.445 55 A HA 0.737 5.053 4.320 -0.008 0.000 0.242 55 A C 0.843 178.381 177.584 -0.077 0.000 1.075 55 A CA 1.428 53.442 52.037 -0.039 0.000 0.777 55 A CB 0.374 19.356 19.000 -0.031 0.000 1.013 55 A HN 1.892 nan 8.150 nan 0.000 0.493 56 T N -1.410 113.084 114.554 -0.101 0.000 2.916 56 T HA 0.744 5.090 4.350 -0.008 0.000 0.292 56 T C -0.387 174.202 174.700 -0.185 0.000 1.064 56 T CA -0.633 61.333 62.100 -0.224 0.000 1.011 56 T CB 1.231 69.894 68.868 -0.343 0.000 1.152 56 T HN 0.730 nan 8.240 nan 0.000 0.510 60 Y N 4.628 124.816 120.300 -0.187 0.000 2.332 60 Y HA 0.512 5.057 4.550 -0.008 0.000 0.325 60 Y C 0.516 176.355 175.900 -0.101 0.000 1.054 60 Y CA -0.436 57.522 58.100 -0.237 0.000 1.119 60 Y CB 0.947 39.002 38.460 -0.676 0.000 1.168 60 Y HN 0.867 nan 8.280 nan 0.000 0.439 61 R N 2.836 123.064 120.500 -0.452 0.000 3.610 61 R HA -0.274 4.061 4.340 -0.008 0.000 0.274 61 R C 0.893 177.197 176.300 0.007 0.000 1.123 61 R CA 0.755 56.736 56.100 -0.197 0.000 0.747 61 R CB -1.580 28.657 30.300 -0.103 0.000 1.149 61 R HN 0.673 nan 8.270 nan 0.000 0.471 62 A N 0.273 123.094 122.820 0.001 0.000 2.172 62 A HA -0.099 4.216 4.320 -0.008 0.000 0.216 62 A C 1.584 179.150 177.584 -0.030 0.000 1.154 62 A CA 1.277 53.334 52.037 0.034 0.000 0.701 62 A CB 0.046 19.144 19.000 0.163 0.000 0.789 62 A HN 0.417 nan 8.150 nan 0.000 0.465 63 E N -0.095 120.092 120.200 -0.021 0.000 2.526 63 E HA 0.116 4.462 4.350 -0.008 0.000 0.208 63 E C -0.074 176.515 176.600 -0.019 0.000 0.997 63 E CA -0.102 56.270 56.400 -0.046 0.000 0.961 63 E CB 0.367 30.030 29.700 -0.060 0.000 1.030 63 E HN 0.667 nan 8.360 nan 0.000 0.483 64 E N 1.023 121.246 120.200 0.038 0.000 2.390 64 E HA 0.200 4.545 4.350 -0.008 0.000 0.261 64 E C -0.112 176.515 176.600 0.044 0.000 1.076 64 E CA -0.130 56.274 56.400 0.006 0.000 0.905 64 E CB 0.831 30.523 29.700 -0.013 0.000 0.984 64 E HN 0.001 nan 8.360 nan 0.000 0.427 65 R N 1.444 121.876 120.500 -0.113 0.000 2.357 65 R HA 0.373 4.708 4.340 -0.008 0.000 0.296 65 R C -0.778 175.383 176.300 -0.232 0.000 1.052 65 R CA -0.084 55.958 56.100 -0.098 0.000 0.988 65 R CB 0.486 30.705 30.300 -0.134 0.000 1.025 65 R HN 0.314 nan 8.270 nan 0.000 0.469 66 F N 2.166 122.040 119.950 -0.126 0.000 2.576 66 F HA 0.371 4.893 4.527 -0.009 0.000 0.313 66 F C -2.023 173.761 175.800 -0.028 0.000 1.078 66 F CA -2.940 55.036 58.000 -0.039 0.000 0.921 66 F CB 1.747 40.762 39.000 0.025 0.000 1.232 66 F HN 0.311 nan 8.300 nan 0.000 0.459 67 P HA 0.140 nan 4.420 nan 0.000 0.266 67 P C 0.696 178.162 177.300 0.277 0.000 1.195 67 P CA 0.196 63.392 63.100 0.158 0.000 0.768 67 P CB 0.696 32.483 31.700 0.145 0.000 0.838 68 L N 2.068 123.416 121.223 0.208 0.000 2.109 68 L HA -0.140 4.195 4.340 -0.008 0.000 0.207 68 L C 1.253 178.344 176.870 0.368 0.000 1.086 68 L CA 0.960 56.015 54.840 0.358 0.000 0.760 68 L CB -0.595 41.629 42.059 0.275 0.000 0.910 68 L HN 0.563 nan 8.230 nan 0.000 0.437 69 c N -1.718 117.041 118.600 0.265 0.000 0.168 69 c HA -0.323 4.242 4.570 -0.008 0.000 0.017 69 c C 2.370 176.673 174.090 0.355 0.000 0.171 69 c CA 0.285 56.755 56.329 0.236 0.000 0.499 69 c CB -1.702 40.893 42.510 0.143 0.000 3.212 69 c HN 0.486 nan 8.230 nan 0.000 1.118 70 S N 1.093 116.916 115.700 0.205 0.000 2.500 70 S HA -0.113 4.352 4.470 -0.008 0.000 0.239 70 S C 1.875 176.493 174.600 0.029 0.000 0.989 70 S CA 1.430 59.696 58.200 0.110 0.000 0.951 70 S CB -0.437 62.749 63.200 -0.023 0.000 0.759 70 S HN 1.042 nan 8.310 nan 0.000 0.523 71 S N 1.631 117.419 115.700 0.146 0.000 2.469 71 S HA -0.135 4.330 4.470 -0.008 0.000 0.238 71 S C 1.638 176.492 174.600 0.424 0.000 0.998 71 S CA 0.802 59.098 58.200 0.161 0.000 0.957 71 S CB -0.877 62.463 63.200 0.233 0.000 0.764 71 S HN 0.704 nan 8.310 nan 0.000 0.514 72 F N 1.710 121.905 119.950 0.409 0.000 2.365 72 F HA 0.261 4.783 4.527 -0.009 0.000 0.300 72 F C 1.773 177.822 175.800 0.415 0.000 1.090 72 F CA 0.581 58.911 58.000 0.551 0.000 1.408 72 F CB -0.491 38.753 39.000 0.406 0.000 1.060 72 F HN 0.070 nan 8.300 nan 0.000 0.534 73 K N 1.002 120.985 120.400 -0.695 0.000 2.209 73 K HA -0.019 4.296 4.320 -0.008 0.000 0.204 73 K C 2.456 178.976 176.600 -0.133 0.000 1.048 73 K CA 1.011 56.932 56.287 -0.610 0.000 0.940 73 K CB -0.732 31.425 32.500 -0.571 0.000 0.729 73 K HN 0.500 nan 8.250 nan 0.000 0.451 74 G N 0.780 109.584 108.800 0.007 0.000 2.421 74 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.216 74 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.216 74 G C 1.244 176.236 174.900 0.154 0.000 1.171 74 G CA 0.565 45.751 45.100 0.143 0.000 0.775 74 G HN 0.184 nan 8.290 nan 0.000 0.543 75 F N 0.122 120.259 119.950 0.311 0.000 2.234 75 F HA 0.064 4.587 4.527 -0.008 0.000 0.299 75 F C 2.381 178.210 175.800 0.048 0.000 1.087 75 F CA 0.401 58.486 58.000 0.141 0.000 1.340 75 F CB -0.302 38.743 39.000 0.076 0.000 1.031 75 F HN 0.117 nan 8.300 nan 0.000 0.500 76 L N 0.992 122.362 121.223 0.245 0.000 2.012 76 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 76 L C 2.432 179.297 176.870 -0.008 0.000 1.073 76 L CA 2.033 56.943 54.840 0.117 0.000 0.748 76 L CB -1.205 40.911 42.059 0.095 0.000 0.891 76 L HN 0.059 nan 8.230 nan 0.000 0.431 77 A N -0.513 122.315 122.820 0.014 0.000 1.902 77 A HA -0.109 4.206 4.320 -0.008 0.000 0.217 77 A C 2.456 180.032 177.584 -0.014 0.000 1.181 77 A CA 1.943 54.008 52.037 0.047 0.000 0.623 77 A CB -1.229 17.876 19.000 0.175 0.000 0.818 77 A HN 0.618 nan 8.150 nan 0.000 0.443 78 A N -0.237 122.430 122.820 -0.255 0.000 1.933 78 A HA 0.164 4.479 4.320 -0.008 0.000 0.218 78 A C 2.465 179.731 177.584 -0.529 0.000 1.175 78 A CA 2.037 53.755 52.037 -0.531 0.000 0.628 78 A CB -0.901 17.678 19.000 -0.701 0.000 0.814 78 A HN 1.055 nan 8.150 nan 0.000 0.444 79 A N -0.642 121.757 122.820 -0.701 0.000 1.969 79 A HA 0.083 4.398 4.320 -0.008 0.000 0.218 79 A C 2.185 179.410 177.584 -0.598 0.000 1.169 79 A CA 1.540 52.810 52.037 -1.278 0.000 0.635 79 A CB -0.751 17.671 19.000 -0.962 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.445 80 V N 0.142 119.881 119.914 -0.292 0.000 2.295 80 V HA -0.264 3.851 4.120 -0.008 0.000 0.246 80 V C 2.554 178.594 176.094 -0.089 0.000 1.049 80 V CA 1.996 64.220 62.300 -0.126 0.000 1.024 80 V CB -0.790 31.018 31.823 -0.025 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N 0.049 121.229 121.223 -0.072 0.000 2.046 81 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 81 L C 2.735 179.552 176.870 -0.088 0.000 1.077 81 L CA 1.564 56.380 54.840 -0.041 0.000 0.747 81 L CB -0.798 41.243 42.059 -0.030 0.000 0.896 81 L HN 0.355 nan 8.230 nan 0.000 0.432 82 A N -0.185 122.528 122.820 -0.178 0.000 1.902 82 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 82 A C 2.454 179.993 177.584 -0.075 0.000 1.181 82 A CA 1.675 53.650 52.037 -0.104 0.000 0.623 82 A CB -0.576 18.370 19.000 -0.091 0.000 0.818 82 A HN 0.307 nan 8.150 nan 0.000 0.443 83 R N 0.213 120.638 120.500 -0.125 0.000 2.115 83 R HA -0.117 4.218 4.340 -0.008 0.000 0.230 83 R C 2.404 178.687 176.300 -0.028 0.000 1.111 83 R CA 1.598 57.661 56.100 -0.062 0.000 0.976 83 R CB -0.243 30.014 30.300 -0.072 0.000 0.870 83 R HN 0.692 nan 8.270 nan 0.000 0.445 84 S N -0.064 115.620 115.700 -0.027 0.000 2.447 84 S HA -0.151 4.314 4.470 -0.008 0.000 0.233 84 S C 1.614 176.212 174.600 -0.003 0.000 1.006 84 S CA 0.824 59.021 58.200 -0.005 0.000 0.957 84 S CB -0.042 63.162 63.200 0.008 0.000 0.773 84 S HN 0.438 nan 8.310 nan 0.000 0.507 85 Q N 0.447 120.243 119.800 -0.006 0.000 2.297 85 Q HA 0.012 4.347 4.340 -0.008 0.000 0.204 85 Q C 2.138 178.141 176.000 0.005 0.000 0.962 85 Q CA 1.225 57.029 55.803 0.001 0.000 0.879 85 Q CB -0.139 28.602 28.738 0.005 0.000 0.947 85 Q HN 0.741 nan 8.270 nan 0.000 0.462 86 Q N -0.304 119.499 119.800 0.005 0.000 2.392 86 Q HA 0.057 4.392 4.340 -0.008 0.000 0.219 86 Q C 0.355 176.360 176.000 0.008 0.000 0.895 86 Q CA 0.179 55.987 55.803 0.009 0.000 0.929 86 Q CB 0.719 29.465 28.738 0.012 0.000 1.077 86 Q HN 0.107 nan 8.270 nan 0.000 0.532 87 Q N 0.847 120.651 119.800 0.006 0.000 2.616 87 Q HA 0.505 4.840 4.340 -0.008 0.000 0.250 87 Q C -1.412 174.594 176.000 0.010 0.000 0.991 87 Q CA -0.532 55.277 55.803 0.009 0.000 0.707 87 Q CB 1.246 29.990 28.738 0.009 0.000 1.247 87 Q HN 0.195 nan 8.270 nan 0.000 0.491 88 A N 1.763 124.589 122.820 0.010 0.000 2.498 88 A HA 0.486 4.801 4.320 -0.008 0.000 0.239 88 A C 1.260 178.851 177.584 0.013 0.000 1.068 88 A CA 0.928 52.971 52.037 0.010 0.000 0.766 88 A CB -0.186 18.819 19.000 0.008 0.000 1.003 88 A HN 1.405 nan 8.150 nan 0.000 0.497 89 G N 0.750 109.559 108.800 0.014 0.000 2.184 89 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.264 89 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.264 89 G C 0.786 175.700 174.900 0.024 0.000 0.975 89 G CA 0.783 45.894 45.100 0.018 0.000 0.642 89 G HN 1.553 nan 8.290 nan 0.000 0.536 90 L N 0.592 121.829 121.223 0.024 0.000 2.012 90 L HA 0.087 4.422 4.340 -0.008 0.000 0.210 90 L C 2.717 179.612 176.870 0.041 0.000 1.073 90 L CA 2.686 57.543 54.840 0.028 0.000 0.748 90 L CB -0.584 41.489 42.059 0.022 0.000 0.891 90 L HN 0.414 nan 8.230 nan 0.000 0.431 91 L N -0.627 120.627 121.223 0.051 0.000 2.191 91 L HA -0.164 4.171 4.340 -0.008 0.000 0.212 91 L C 1.389 178.300 176.870 0.067 0.000 1.103 91 L CA 0.995 55.883 54.840 0.079 0.000 0.769 91 L CB -0.681 41.438 42.059 0.100 0.000 0.908 91 L HN 0.338 nan 8.230 nan 0.000 0.438 92 D N -1.132 119.296 120.400 0.047 0.000 2.349 92 D HA 0.022 4.658 4.640 -0.008 0.000 0.214 92 D C 0.517 176.837 176.300 0.032 0.000 1.063 92 D CA 0.261 54.284 54.000 0.038 0.000 0.847 92 D CB 0.215 41.033 40.800 0.029 0.000 0.933 92 D HN 0.156 nan 8.370 nan 0.000 0.513 93 T N 3.545 118.120 114.554 0.035 0.000 2.769 93 T HA 0.184 4.529 4.350 -0.008 0.000 0.293 93 T C -2.440 172.282 174.700 0.036 0.000 0.931 93 T CA -1.128 60.992 62.100 0.033 0.000 1.139 93 T CB 1.117 70.007 68.868 0.036 0.000 0.881 93 T HN -0.053 nan 8.240 nan 0.000 0.532 94 P HA 0.201 nan 4.420 nan 0.000 0.271 94 P C -0.535 176.796 177.300 0.052 0.000 1.226 94 P CA -0.326 62.794 63.100 0.034 0.000 0.765 94 P CB 0.337 32.050 31.700 0.021 0.000 0.835 95 I N 4.337 124.956 120.570 0.082 0.000 2.330 95 I HA 0.311 4.477 4.170 -0.008 0.000 0.289 95 I C 0.849 177.061 176.117 0.159 0.000 1.001 95 I CA -0.490 60.887 61.300 0.128 0.000 1.193 95 I CB 0.947 39.042 38.000 0.158 0.000 1.345 95 I HN 0.225 nan 8.210 nan 0.000 0.461 96 R N 6.459 127.015 120.500 0.093 0.000 2.297 96 R HA 0.561 4.897 4.340 -0.008 0.000 0.308 96 R C -1.168 175.184 176.300 0.087 0.000 1.029 96 R CA -0.418 55.678 56.100 -0.005 0.000 0.929 96 R CB 1.451 31.735 30.300 -0.027 0.000 1.046 96 R HN 0.553 nan 8.270 nan 0.000 0.461 97 Y N -1.422 118.894 120.300 0.027 0.000 2.615 97 Y HA 0.772 5.316 4.550 -0.010 0.000 0.341 97 Y C -0.210 175.702 175.900 0.021 0.000 1.089 97 Y CA -1.360 56.754 58.100 0.025 0.000 1.049 97 Y CB 1.116 39.595 38.460 0.031 0.000 1.296 97 Y HN 0.607 nan 8.280 nan 0.000 0.470 98 G N 0.837 109.737 108.800 0.167 0.000 2.932 98 G HA2 0.331 4.286 3.960 -0.008 0.000 0.283 98 G HA3 0.331 4.286 3.960 -0.008 0.000 0.283 98 G C -0.169 174.821 174.900 0.149 0.000 1.336 98 G CA -1.161 43.991 45.100 0.086 0.000 1.056 98 G HN 0.529 nan 8.290 nan 0.000 0.522 99 K N -0.250 120.200 120.400 0.083 0.000 2.211 99 K HA -0.121 4.194 4.320 -0.008 0.000 0.204 99 K C 1.934 178.571 176.600 0.062 0.000 1.047 99 K CA 0.936 57.267 56.287 0.073 0.000 0.935 99 K CB -0.131 32.390 32.500 0.034 0.000 0.728 99 K HN 0.449 nan 8.250 nan 0.000 0.452 100 N N 1.083 119.815 118.700 0.053 0.000 2.364 100 N HA -0.115 4.620 4.740 -0.008 0.000 0.183 100 N C 1.168 176.698 175.510 0.033 0.000 1.022 100 N CA 1.111 54.180 53.050 0.032 0.000 0.883 100 N CB 0.021 38.521 38.487 0.023 0.000 0.965 100 N HN 0.184 nan 8.380 nan 0.000 0.438 101 A N -0.445 122.415 122.820 0.066 0.000 2.238 101 A HA 0.248 4.563 4.320 -0.008 0.000 0.210 101 A C 0.618 178.209 177.584 0.013 0.000 1.179 101 A CA -0.263 51.797 52.037 0.040 0.000 0.827 101 A CB -0.040 19.000 19.000 0.066 0.000 0.856 101 A HN 0.204 nan 8.150 nan 0.000 0.488 102 L N 0.705 121.950 121.223 0.037 0.000 2.417 102 L HA 0.424 4.759 4.340 -0.008 0.000 0.268 102 L C 0.164 177.043 176.870 0.016 0.000 1.158 102 L CA -0.338 54.514 54.840 0.020 0.000 0.819 102 L CB 1.366 43.446 42.059 0.035 0.000 1.112 102 L HN 0.211 nan 8.230 nan 0.000 0.458 103 V N 1.391 121.318 119.914 0.021 0.000 3.078 103 V HA 0.635 4.750 4.120 -0.008 0.000 0.311 103 V C -2.636 173.475 176.094 0.029 0.000 1.138 103 V CA -2.299 60.023 62.300 0.037 0.000 1.007 103 V CB 2.158 34.025 31.823 0.074 0.000 1.045 103 V HN 0.501 nan 8.190 nan 0.000 0.432 104 P HA 0.161 nan 4.420 nan 0.000 0.266 104 P C -1.079 176.260 177.300 0.065 0.000 1.193 104 P CA 0.899 63.956 63.100 -0.071 0.000 0.770 104 P CB -0.112 31.569 31.700 -0.032 0.000 0.836 105 W N 0.357 121.679 121.300 0.036 0.000 5.043 105 W HA -0.143 4.516 4.660 -0.001 0.000 0.411 105 W C -0.508 176.032 176.519 0.034 0.000 1.609 105 W CA 0.209 57.577 57.345 0.039 0.000 0.894 105 W CB -2.578 26.910 29.460 0.047 0.000 2.818 105 W HN 0.160 nan 8.180 nan 0.000 1.308 106 S N -0.318 115.465 115.700 0.138 0.000 2.128 106 S HA 0.203 4.668 4.470 -0.008 0.000 0.157 106 S C -1.262 173.368 174.600 0.051 0.000 1.650 106 S CA -0.772 57.483 58.200 0.092 0.000 1.269 106 S CB 0.931 64.156 63.200 0.041 0.000 1.227 106 S HN -0.040 nan 8.310 nan 0.000 0.405 107 P HA -0.014 nan 4.420 nan 0.000 0.218 107 P C 1.118 178.383 177.300 -0.059 0.000 1.149 107 P CA 0.637 63.741 63.100 0.006 0.000 0.817 107 P CB 0.094 31.814 31.700 0.033 0.000 0.785 108 I N -0.313 120.222 120.570 -0.057 0.000 2.385 108 I HA -0.081 4.084 4.170 -0.008 0.000 0.244 108 I C 2.261 178.468 176.117 0.151 0.000 1.089 108 I CA 1.640 62.940 61.300 -0.000 0.000 1.410 108 I CB -2.022 35.952 38.000 -0.043 0.000 1.117 108 I HN 0.028 nan 8.210 nan 0.000 0.429 109 S N 0.942 116.701 115.700 0.099 0.000 2.419 109 S HA -0.171 4.294 4.470 -0.008 0.000 0.233 109 S C 1.708 176.444 174.600 0.226 0.000 1.016 109 S CA 1.060 59.342 58.200 0.137 0.000 0.974 109 S CB -0.644 62.476 63.200 -0.133 0.000 0.786 109 S HN 0.489 nan 8.310 nan 0.000 0.492 110 E N 1.243 121.508 120.200 0.107 0.000 2.110 110 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 110 E C 2.149 178.771 176.600 0.038 0.000 0.988 110 E CA 0.879 57.325 56.400 0.077 0.000 0.804 110 E CB -0.102 29.603 29.700 0.007 0.000 0.745 110 E HN 0.372 nan 8.360 nan 0.000 0.458 111 K N 0.384 120.768 120.400 -0.027 0.000 2.155 111 K HA -0.113 4.202 4.320 -0.008 0.000 0.203 111 K C 0.807 177.214 176.600 -0.322 0.000 1.052 111 K CA 1.117 57.275 56.287 -0.215 0.000 0.948 111 K CB 0.090 32.382 32.500 -0.347 0.000 0.728 111 K HN 0.223 nan 8.250 nan 0.000 0.448 112 Y N 0.392 120.734 120.300 0.070 0.000 2.524 112 Y HA 0.060 4.608 4.550 -0.004 0.000 0.266 112 Y C 1.428 177.319 175.900 -0.014 0.000 1.180 112 Y CA -0.356 57.777 58.100 0.055 0.000 1.244 112 Y CB 0.103 38.621 38.460 0.097 0.000 1.125 112 Y HN -0.042 nan 8.280 nan 0.000 0.524 113 L N 0.544 121.820 121.223 0.089 0.000 2.021 113 L HA -0.284 4.051 4.340 -0.008 0.000 0.215 113 L C 2.585 179.330 176.870 -0.208 0.000 1.074 113 L CA 2.676 57.458 54.840 -0.096 0.000 0.760 113 L CB -0.797 41.279 42.059 0.029 0.000 0.889 113 L HN 0.427 nan 8.230 nan 0.000 0.433 114 T N -5.230 109.265 114.554 -0.098 0.000 2.951 114 T HA -0.112 4.233 4.350 -0.008 0.000 0.268 114 T C 1.540 176.193 174.700 -0.078 0.000 1.073 114 T CA 1.394 63.442 62.100 -0.086 0.000 1.134 114 T CB -0.808 68.027 68.868 -0.054 0.000 0.884 114 T HN 0.568 nan 8.240 nan 0.000 0.479 115 T N -2.333 112.199 114.554 -0.037 0.000 2.990 115 T HA 0.538 4.883 4.350 -0.008 0.000 0.250 115 T C 1.322 176.000 174.700 -0.036 0.000 1.041 115 T CA 0.296 62.398 62.100 0.002 0.000 1.010 115 T CB -0.264 68.667 68.868 0.104 0.000 1.003 115 T HN 1.121 nan 8.240 nan 0.000 0.499 116 G N 1.319 110.043 108.800 -0.127 0.000 2.796 116 G HA2 0.007 3.963 3.960 -0.008 0.000 0.571 116 G HA3 0.007 3.963 3.960 -0.008 0.000 0.571 116 G C -0.857 174.080 174.900 0.061 0.000 1.370 116 G CA -0.373 44.646 45.100 -0.134 0.000 0.856 116 G HN 0.612 nan 8.290 nan 0.000 0.538 117 M N 0.379 120.062 119.600 0.139 0.000 2.470 117 M HA 0.465 4.940 4.480 -0.008 0.000 0.285 117 M C 0.567 176.891 176.300 0.041 0.000 1.213 117 M CA -0.373 54.952 55.300 0.041 0.000 0.901 117 M CB 2.647 35.290 32.600 0.071 0.000 1.718 117 M HN 1.149 nan 8.290 nan 0.000 0.469 118 T N -1.225 113.322 114.554 -0.011 0.000 2.828 118 T HA 0.290 4.635 4.350 -0.008 0.000 0.290 118 T C 1.098 175.809 174.700 0.018 0.000 1.019 118 T CA -0.829 61.280 62.100 0.015 0.000 1.031 118 T CB 0.917 69.794 68.868 0.015 0.000 1.001 118 T HN 0.418 nan 8.240 nan 0.000 0.531 119 V N 1.862 121.797 119.914 0.034 0.000 2.332 119 V HA -0.183 3.933 4.120 -0.008 0.000 0.248 119 V C 3.061 179.173 176.094 0.030 0.000 1.055 119 V CA 2.427 64.746 62.300 0.031 0.000 1.038 119 V CB -1.654 30.196 31.823 0.046 0.000 0.651 119 V HN 1.089 nan 8.190 nan 0.000 0.450 120 A N -0.493 122.380 122.820 0.089 0.000 1.902 120 A HA -0.249 4.066 4.320 -0.008 0.000 0.217 120 A C 2.170 179.779 177.584 0.041 0.000 1.181 120 A CA 1.913 54.065 52.037 0.192 0.000 0.623 120 A CB -0.463 18.703 19.000 0.277 0.000 0.818 120 A HN 0.636 nan 8.150 nan 0.000 0.443 121 E N -0.177 120.020 120.200 -0.005 0.000 2.077 121 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 121 E C 1.952 178.467 176.600 -0.142 0.000 0.989 121 E CA 1.129 57.480 56.400 -0.082 0.000 0.800 121 E CB -0.311 29.312 29.700 -0.128 0.000 0.746 121 E HN 0.622 nan 8.360 nan 0.000 0.452 122 L N 0.768 121.921 121.223 -0.116 0.000 2.046 122 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 122 L C 2.554 179.295 176.870 -0.215 0.000 1.077 122 L CA 0.922 55.687 54.840 -0.126 0.000 0.747 122 L CB -0.331 41.682 42.059 -0.077 0.000 0.896 122 L HN 0.058 nan 8.230 nan 0.000 0.432 123 S N -0.089 115.422 115.700 -0.316 0.000 2.356 123 S HA -0.194 4.271 4.470 -0.008 0.000 0.223 123 S C 2.211 176.310 174.600 -0.835 0.000 1.032 123 S CA 1.274 59.138 58.200 -0.560 0.000 1.005 123 S CB -0.383 62.384 63.200 -0.721 0.000 0.867 123 S HN 0.507 nan 8.310 nan 0.000 0.449 124 A N 1.498 123.721 122.820 -0.995 0.000 1.933 124 A HA 0.076 4.392 4.320 -0.008 0.000 0.218 124 A C 2.331 179.728 177.584 -0.311 0.000 1.175 124 A CA 1.766 53.282 52.037 -0.869 0.000 0.628 124 A CB -1.026 17.682 19.000 -0.486 0.000 0.814 124 A HN 0.519 nan 8.150 nan 0.000 0.444 125 A N -0.197 122.519 122.820 -0.174 0.000 1.898 125 A HA 0.207 4.522 4.320 -0.008 0.000 0.216 125 A C 2.511 180.093 177.584 -0.003 0.000 1.181 125 A CA 1.954 53.997 52.037 0.010 0.000 0.620 125 A CB -1.012 17.973 19.000 -0.025 0.000 0.819 125 A HN 1.035 nan 8.150 nan 0.000 0.442 126 A N -0.567 122.183 122.820 -0.115 0.000 1.902 126 A HA -0.011 4.305 4.320 -0.008 0.000 0.217 126 A C 2.243 179.741 177.584 -0.142 0.000 1.181 126 A CA 1.893 53.857 52.037 -0.122 0.000 0.623 126 A CB -0.891 18.012 19.000 -0.161 0.000 0.818 126 A HN 0.377 nan 8.150 nan 0.000 0.443 127 V N -0.360 119.443 119.914 -0.185 0.000 2.323 127 V HA -0.249 3.866 4.120 -0.008 0.000 0.244 127 V C 2.509 178.512 176.094 -0.152 0.000 1.041 127 V CA 2.209 64.416 62.300 -0.155 0.000 1.025 127 V CB -0.739 31.005 31.823 -0.131 0.000 0.656 127 V HN 0.654 nan 8.190 nan 0.000 0.451 128 Q N -2.049 117.664 119.800 -0.145 0.000 2.376 128 Q HA 0.050 4.385 4.340 -0.008 0.000 0.206 128 Q C 0.950 176.659 176.000 -0.485 0.000 0.921 128 Q CA 0.897 56.536 55.803 -0.272 0.000 0.911 128 Q CB 0.349 28.941 28.738 -0.243 0.000 1.032 128 Q HN 0.764 nan 8.270 nan 0.000 0.510 129 Y N -1.600 118.661 120.300 -0.065 0.000 2.672 129 Y HA 0.258 4.804 4.550 -0.007 0.000 0.252 129 Y C 0.423 176.306 175.900 -0.029 0.000 1.132 129 Y CA -0.413 57.671 58.100 -0.028 0.000 1.228 129 Y CB 1.162 39.628 38.460 0.011 0.000 1.310 129 Y HN -0.202 nan 8.280 nan 0.000 0.549 130 S N 1.683 117.400 115.700 0.029 0.000 3.581 130 S HA -0.227 4.238 4.470 -0.008 0.000 0.354 130 S C -0.034 174.602 174.600 0.059 0.000 1.059 130 S CA 0.858 59.052 58.200 -0.010 0.000 1.060 130 S CB -1.079 62.092 63.200 -0.048 0.000 0.908 130 S HN 0.602 nan 8.310 nan 0.000 0.475 131 D N 0.851 121.298 120.400 0.079 0.000 2.412 131 D HA 0.052 4.687 4.640 -0.008 0.000 0.257 131 D C 1.279 177.622 176.300 0.071 0.000 1.217 131 D CA -0.010 54.044 54.000 0.090 0.000 0.897 131 D CB 0.317 41.148 40.800 0.052 0.000 1.132 131 D HN 0.311 nan 8.370 nan 0.000 0.493 132 N N 3.191 121.964 118.700 0.121 0.000 2.135 132 N HA -0.120 4.615 4.740 -0.008 0.000 0.186 132 N C 1.570 177.144 175.510 0.106 0.000 1.027 132 N CA 1.115 54.250 53.050 0.140 0.000 0.849 132 N CB -0.215 38.387 38.487 0.192 0.000 1.002 132 N HN 0.554 nan 8.380 nan 0.000 0.425 133 A N 1.170 124.020 122.820 0.049 0.000 1.902 133 A HA 0.014 4.329 4.320 -0.008 0.000 0.217 133 A C 2.374 179.923 177.584 -0.058 0.000 1.181 133 A CA 1.919 53.946 52.037 -0.016 0.000 0.623 133 A CB -0.836 18.111 19.000 -0.089 0.000 0.818 133 A HN 0.310 nan 8.150 nan 0.000 0.443 134 A N -0.055 122.720 122.820 -0.074 0.000 1.908 134 A HA 0.093 4.408 4.320 -0.008 0.000 0.218 134 A C 2.510 180.085 177.584 -0.015 0.000 1.181 134 A CA 2.290 54.276 52.037 -0.085 0.000 0.627 134 A CB -1.047 17.905 19.000 -0.080 0.000 0.818 134 A HN 1.095 nan 8.150 nan 0.000 0.445 135 A N 0.067 122.907 122.820 0.033 0.000 1.902 135 A HA -0.201 4.114 4.320 -0.008 0.000 0.217 135 A C 1.927 179.631 177.584 0.201 0.000 1.181 135 A CA 1.897 53.990 52.037 0.093 0.000 0.623 135 A CB -0.624 18.446 19.000 0.118 0.000 0.818 135 A HN 0.534 nan 8.150 nan 0.000 0.443 136 N N 0.000 118.845 118.700 0.241 0.000 2.244 136 N HA -0.048 4.687 4.740 -0.008 0.000 0.183 136 N C 1.585 177.285 175.510 0.318 0.000 1.016 136 N CA 1.080 54.359 53.050 0.382 0.000 0.866 136 N CB -0.456 38.236 38.487 0.341 0.000 0.980 136 N HN 0.513 nan 8.380 nan 0.000 0.430 137 L N 0.225 121.535 121.223 0.144 0.000 2.093 137 L HA -0.074 4.261 4.340 -0.008 0.000 0.208 137 L C 2.080 179.018 176.870 0.114 0.000 1.085 137 L CA 0.734 55.633 54.840 0.097 0.000 0.755 137 L CB -0.311 41.738 42.059 -0.017 0.000 0.904 137 L HN 0.135 nan 8.230 nan 0.000 0.435 138 L N -0.818 120.458 121.223 0.088 0.000 2.072 138 L HA -0.206 4.129 4.340 -0.008 0.000 0.205 138 L C 2.501 179.421 176.870 0.083 0.000 1.079 138 L CA 0.988 55.866 54.840 0.063 0.000 0.752 138 L CB -0.400 41.672 42.059 0.023 0.000 0.906 138 L HN 0.240 nan 8.230 nan 0.000 0.436 139 L N 0.081 121.371 121.223 0.112 0.000 2.043 139 L HA -0.290 4.045 4.340 -0.008 0.000 0.212 139 L C 2.748 179.660 176.870 0.071 0.000 1.075 139 L CA 1.478 56.320 54.840 0.003 0.000 0.752 139 L CB -0.442 41.490 42.059 -0.213 0.000 0.891 139 L HN 0.286 nan 8.230 nan 0.000 0.432 140 K N -0.088 120.485 120.400 0.288 0.000 2.032 140 K HA -0.214 4.101 4.320 -0.008 0.000 0.209 140 K C 1.971 178.674 176.600 0.171 0.000 1.048 140 K CA 1.429 57.915 56.287 0.331 0.000 0.927 140 K CB 0.046 32.720 32.500 0.289 0.000 0.712 140 K HN 0.243 nan 8.250 nan 0.000 0.441 141 E N 0.522 120.791 120.200 0.115 0.000 2.209 141 E HA -0.179 4.166 4.350 -0.008 0.000 0.196 141 E C 1.861 178.490 176.600 0.048 0.000 0.993 141 E CA 0.963 57.405 56.400 0.071 0.000 0.819 141 E CB 0.018 29.748 29.700 0.050 0.000 0.745 141 E HN 0.434 nan 8.360 nan 0.000 0.477 142 L N -0.733 120.512 121.223 0.037 0.000 2.567 142 L HA 0.155 4.490 4.340 -0.008 0.000 0.225 142 L C 1.126 178.008 176.870 0.020 0.000 1.119 142 L CA 0.426 55.271 54.840 0.009 0.000 0.871 142 L CB 0.212 42.260 42.059 -0.018 0.000 1.036 142 L HN 0.204 nan 8.230 nan 0.000 0.459 143 G N -0.045 108.784 108.800 0.048 0.000 2.141 143 G HA2 -0.023 3.932 3.960 -0.008 0.000 0.195 143 G HA3 -0.023 3.932 3.960 -0.008 0.000 0.195 143 G C 0.595 175.514 174.900 0.033 0.000 1.012 143 G CA -0.012 45.125 45.100 0.062 0.000 0.696 143 G HN 0.742 nan 8.290 nan 0.000 0.508 144 G N -0.899 107.875 108.800 -0.044 0.000 2.741 144 G HA2 0.074 4.029 3.960 -0.008 0.000 0.222 144 G HA3 0.074 4.029 3.960 -0.008 0.000 0.222 144 G C -0.777 173.887 174.900 -0.394 0.000 1.364 144 G CA 0.296 45.174 45.100 -0.369 0.000 0.866 144 G HN 0.635 nan 8.290 nan 0.000 0.555 145 P HA -0.060 nan 4.420 nan 0.000 0.216 145 P C 2.196 179.417 177.300 -0.132 0.000 1.150 145 P CA 3.190 66.072 63.100 -0.363 0.000 0.843 145 P CB -0.161 31.287 31.700 -0.419 0.000 0.787 146 A N -0.531 122.235 122.820 -0.090 0.000 2.015 146 A HA -0.004 4.311 4.320 -0.008 0.000 0.219 146 A C 2.444 180.032 177.584 0.007 0.000 1.163 146 A CA 1.785 53.810 52.037 -0.019 0.000 0.646 146 A CB -1.720 17.278 19.000 -0.002 0.000 0.806 146 A HN 0.279 nan 8.150 nan 0.000 0.448 147 G N -0.085 108.711 108.800 -0.007 0.000 2.402 147 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.216 147 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.216 147 G C 1.461 176.392 174.900 0.052 0.000 1.162 147 G CA 1.171 46.282 45.100 0.019 0.000 0.777 147 G HN 0.447 nan 8.290 nan 0.000 0.539 148 L N 1.072 122.324 121.223 0.048 0.000 2.017 148 L HA 0.012 4.347 4.340 -0.008 0.000 0.208 148 L C 2.919 179.869 176.870 0.132 0.000 1.073 148 L CA 2.517 57.426 54.840 0.114 0.000 0.745 148 L CB -1.072 41.086 42.059 0.165 0.000 0.894 148 L HN 0.190 nan 8.230 nan 0.000 0.432 149 T N 0.023 114.678 114.554 0.168 0.000 2.720 149 T HA -0.206 4.139 4.350 -0.008 0.000 0.268 149 T C 1.909 176.643 174.700 0.057 0.000 1.037 149 T CA 1.481 63.694 62.100 0.188 0.000 1.144 149 T CB -0.600 68.361 68.868 0.156 0.000 0.864 149 T HN 0.530 nan 8.240 nan 0.000 0.444 150 A N 1.081 123.933 122.820 0.052 0.000 1.933 150 A HA -0.052 4.263 4.320 -0.008 0.000 0.218 150 A C 2.011 179.608 177.584 0.022 0.000 1.175 150 A CA 1.470 53.523 52.037 0.027 0.000 0.628 150 A CB -0.963 18.060 19.000 0.039 0.000 0.814 150 A HN 0.508 nan 8.150 nan 0.000 0.444 151 F N 0.203 120.103 119.950 -0.083 0.000 2.134 151 F HA -0.190 4.333 4.527 -0.008 0.000 0.299 151 F C 2.154 177.854 175.800 -0.166 0.000 1.097 151 F CA 1.910 59.844 58.000 -0.109 0.000 1.264 151 F CB -0.217 38.718 39.000 -0.108 0.000 1.001 151 F HN 0.098 nan 8.300 nan 0.000 0.479 152 M N 0.274 119.630 119.600 -0.407 0.000 2.132 152 M HA -0.131 4.344 4.480 -0.008 0.000 0.263 152 M C 2.189 178.233 176.300 -0.425 0.000 1.065 152 M CA 1.303 56.234 55.300 -0.615 0.000 1.122 152 M CB -1.205 30.939 32.600 -0.759 0.000 1.365 152 M HN 0.114 nan 8.290 nan 0.000 0.411 153 R N 0.442 120.794 120.500 -0.247 0.000 2.105 153 R HA -0.103 4.233 4.340 -0.008 0.000 0.239 153 R C 2.349 178.526 176.300 -0.206 0.000 1.135 153 R CA 1.873 57.868 56.100 -0.175 0.000 0.967 153 R CB -1.457 28.786 30.300 -0.095 0.000 0.861 153 R HN 0.586 nan 8.270 nan 0.000 0.442 154 S N 1.187 116.737 115.700 -0.251 0.000 2.423 154 S HA -0.094 4.371 4.470 -0.008 0.000 0.231 154 S C 1.924 176.364 174.600 -0.266 0.000 1.014 154 S CA 1.151 59.221 58.200 -0.216 0.000 0.965 154 S CB -0.488 62.615 63.200 -0.163 0.000 0.785 154 S HN 0.543 nan 8.310 nan 0.000 0.495 155 I N -2.757 117.566 120.570 -0.411 0.000 3.875 155 I HA 0.591 4.756 4.170 -0.008 0.000 0.329 155 I C 1.298 177.273 176.117 -0.235 0.000 1.295 155 I CA 0.169 61.267 61.300 -0.336 0.000 1.129 155 I CB -0.293 37.436 38.000 -0.452 0.000 1.008 155 I HN 0.380 nan 8.210 nan 0.000 0.413 156 G N 1.267 109.941 108.800 -0.211 0.000 2.163 156 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.213 156 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.213 156 G C -0.241 174.566 174.900 -0.156 0.000 0.991 156 G CA 0.140 45.148 45.100 -0.153 0.000 0.653 156 G HN 0.530 nan 8.290 nan 0.000 0.518 157 D N 1.377 121.655 120.400 -0.203 0.000 2.347 157 D HA 0.509 5.145 4.640 -0.008 0.000 0.235 157 D C 1.669 177.892 176.300 -0.129 0.000 1.149 157 D CA 0.547 54.437 54.000 -0.185 0.000 0.850 157 D CB 0.898 41.533 40.800 -0.274 0.000 1.061 157 D HN 0.268 nan 8.370 nan 0.000 0.487 158 T N -0.530 113.967 114.554 -0.095 0.000 3.054 158 T HA 0.062 4.407 4.350 -0.008 0.000 0.255 158 T C 1.304 175.973 174.700 -0.051 0.000 1.035 158 T CA 0.034 62.093 62.100 -0.067 0.000 0.941 158 T CB 0.256 69.083 68.868 -0.067 0.000 1.026 158 T HN 0.204 nan 8.240 nan 0.000 0.533 159 T N 1.010 115.534 114.554 -0.051 0.000 3.010 159 T HA 0.286 4.631 4.350 -0.008 0.000 0.252 159 T C 0.245 174.925 174.700 -0.034 0.000 1.047 159 T CA -0.418 61.648 62.100 -0.056 0.000 1.140 159 T CB -0.340 68.480 68.868 -0.080 0.000 0.885 159 T HN 0.498 nan 8.240 nan 0.000 0.464 160 F N 4.827 124.673 119.950 -0.173 0.000 2.608 160 F HA 0.173 4.695 4.527 -0.009 0.000 0.380 160 F C 0.607 176.330 175.800 -0.128 0.000 1.083 160 F CA -0.366 57.528 58.000 -0.176 0.000 1.266 160 F CB 0.393 39.235 39.000 -0.264 0.000 1.076 160 F HN 0.037 nan 8.300 nan 0.000 0.574 161 R N 6.416 126.548 120.500 -0.614 0.000 2.510 161 R HA 0.621 4.956 4.340 -0.008 0.000 0.287 161 R C -2.489 173.471 176.300 -0.566 0.000 1.084 161 R CA -1.127 54.736 56.100 -0.395 0.000 0.934 161 R CB 1.287 31.471 30.300 -0.194 0.000 1.201 161 R HN 0.675 nan 8.270 nan 0.000 0.431 162 L N 2.684 123.695 121.223 -0.353 0.000 2.322 162 L HA 0.471 4.806 4.340 -0.008 0.000 0.281 162 L C -0.743 176.003 176.870 -0.207 0.000 1.014 162 L CA 0.160 54.813 54.840 -0.310 0.000 0.815 162 L CB 2.041 43.964 42.059 -0.227 0.000 1.247 162 L HN 0.845 nan 8.230 nan 0.000 0.421 163 D N 2.047 122.322 120.400 -0.208 0.000 2.482 163 D HA 0.240 4.875 4.640 -0.008 0.000 0.251 163 D C -0.007 176.223 176.300 -0.116 0.000 1.073 163 D CA 0.168 54.088 54.000 -0.133 0.000 0.892 163 D CB 0.537 41.281 40.800 -0.094 0.000 1.202 163 D HN 0.373 nan 8.370 nan 0.000 0.496 164 R N -0.764 119.646 120.500 -0.150 0.000 2.930 164 R HA 0.576 4.912 4.340 -0.008 0.000 0.257 164 R C -1.208 175.022 176.300 -0.118 0.000 1.107 164 R CA -0.908 55.176 56.100 -0.028 0.000 0.999 164 R CB 1.249 31.572 30.300 0.038 0.000 1.209 164 R HN -0.072 nan 8.270 nan 0.000 0.486 165 W N 0.305 121.570 121.300 -0.059 0.000 2.481 165 W HA 0.340 4.995 4.660 -0.009 0.000 0.369 165 W C 0.148 176.669 176.519 0.003 0.000 1.235 165 W CA -0.588 56.739 57.345 -0.031 0.000 1.344 165 W CB 0.361 29.829 29.460 0.014 0.000 1.360 165 W HN 0.148 nan 8.180 nan 0.000 0.658 166 E N 1.389 121.790 120.200 0.335 0.000 2.384 166 E HA 0.050 4.395 4.350 -0.008 0.000 0.266 166 E C 0.562 177.290 176.600 0.214 0.000 1.012 166 E CA 0.203 56.760 56.400 0.262 0.000 0.901 166 E CB 0.620 30.491 29.700 0.286 0.000 0.967 166 E HN 0.455 nan 8.360 nan 0.000 0.435 167 L N 2.018 123.338 121.223 0.163 0.000 2.640 167 L HA 0.073 4.409 4.340 -0.008 0.000 0.230 167 L C 1.723 178.673 176.870 0.133 0.000 1.123 167 L CA 0.042 54.978 54.840 0.160 0.000 0.900 167 L CB 0.010 42.158 42.059 0.150 0.000 1.146 167 L HN 0.437 nan 8.230 nan 0.000 0.484 168 E N 1.143 121.418 120.200 0.124 0.000 2.267 168 E HA -0.208 4.137 4.350 -0.008 0.000 0.197 168 E C 1.861 178.505 176.600 0.073 0.000 0.998 168 E CA 1.181 57.639 56.400 0.097 0.000 0.830 168 E CB -0.120 29.639 29.700 0.098 0.000 0.751 168 E HN 0.505 nan 8.360 nan 0.000 0.491 169 L N -0.952 120.306 121.223 0.059 0.000 2.622 169 L HA 0.045 4.380 4.340 -0.008 0.000 0.233 169 L C 1.094 177.986 176.870 0.038 0.000 1.156 169 L CA 1.092 55.933 54.840 0.001 0.000 0.866 169 L CB -0.142 41.852 42.059 -0.107 0.000 0.980 169 L HN -0.099 nan 8.230 nan 0.000 0.448 170 N N 0.229 118.978 118.700 0.081 0.000 2.322 170 N HA 0.000 4.735 4.740 -0.008 0.000 0.194 170 N C 1.633 177.207 175.510 0.107 0.000 1.126 170 N CA 0.815 53.926 53.050 0.101 0.000 0.845 170 N CB 0.220 38.776 38.487 0.116 0.000 0.976 170 N HN 0.665 nan 8.380 nan 0.000 0.475 171 S N 0.968 116.722 115.700 0.090 0.000 2.382 171 S HA -0.074 4.391 4.470 -0.008 0.000 0.228 171 S C 1.421 176.095 174.600 0.125 0.000 1.027 171 S CA 0.783 59.047 58.200 0.108 0.000 0.991 171 S CB -0.288 62.955 63.200 0.072 0.000 0.823 171 S HN 0.341 nan 8.310 nan 0.000 0.469 172 A N 0.691 123.546 122.820 0.058 0.000 2.799 172 A HA -0.169 4.146 4.320 -0.008 0.000 0.287 172 A C 0.287 177.738 177.584 -0.220 0.000 1.484 172 A CA 0.879 52.923 52.037 0.013 0.000 0.813 172 A CB -2.631 16.455 19.000 0.143 0.000 1.009 172 A HN 0.685 nan 8.150 nan 0.000 0.545 173 I N 0.496 120.923 120.570 -0.238 0.000 2.598 173 I HA 0.155 4.321 4.170 -0.008 0.000 0.284 173 I C -1.691 174.175 176.117 -0.419 0.000 1.140 173 I CA -1.692 59.344 61.300 -0.440 0.000 1.420 173 I CB 0.359 38.249 38.000 -0.183 0.000 1.387 173 I HN 0.104 nan 8.210 nan 0.000 0.553 174 P HA -0.048 nan 4.420 nan 0.000 0.261 174 P C 0.333 177.508 177.300 -0.207 0.000 1.173 174 P CA 0.622 63.528 63.100 -0.324 0.000 0.760 174 P CB 0.533 32.073 31.700 -0.267 0.000 0.783 175 S N -1.008 114.587 115.700 -0.175 0.000 2.929 175 S HA -0.190 4.275 4.470 -0.008 0.000 0.271 175 S C 0.371 174.899 174.600 -0.120 0.000 1.295 175 S CA 1.161 59.280 58.200 -0.136 0.000 1.277 175 S CB -1.824 61.312 63.200 -0.107 0.000 1.557 175 S HN 0.718 nan 8.310 nan 0.000 0.666 176 D N 1.014 121.335 120.400 -0.131 0.000 2.295 176 D HA 0.639 5.274 4.640 -0.008 0.000 0.248 176 D C 0.721 176.956 176.300 -0.109 0.000 1.154 176 D CA 0.470 54.406 54.000 -0.107 0.000 0.857 176 D CB 1.162 41.901 40.800 -0.103 0.000 1.117 176 D HN 0.265 nan 8.370 nan 0.000 0.468 177 A N 5.034 127.795 122.820 -0.099 0.000 2.169 177 A HA 0.038 4.353 4.320 -0.008 0.000 0.212 177 A C 1.164 178.680 177.584 -0.113 0.000 1.153 177 A CA 0.126 52.099 52.037 -0.106 0.000 0.756 177 A CB -0.003 18.939 19.000 -0.096 0.000 0.813 177 A HN 0.540 nan 8.150 nan 0.000 0.471 178 R N 1.404 121.843 120.500 -0.102 0.000 2.570 178 R HA 0.135 4.470 4.340 -0.008 0.000 0.277 178 R C -0.569 175.650 176.300 -0.134 0.000 1.039 178 R CA 0.379 56.412 56.100 -0.110 0.000 1.065 178 R CB 0.020 30.271 30.300 -0.082 0.000 0.964 178 R HN 0.359 nan 8.270 nan 0.000 0.428 179 D N 0.598 120.885 120.400 -0.190 0.000 2.689 179 D HA -0.158 4.477 4.640 -0.008 0.000 0.237 179 D C -0.216 175.967 176.300 -0.196 0.000 1.148 179 D CA 1.690 55.551 54.000 -0.233 0.000 0.656 179 D CB -1.036 39.661 40.800 -0.172 0.000 1.050 179 D HN 0.748 nan 8.370 nan 0.000 0.426 180 T N -4.178 110.230 114.554 -0.242 0.000 2.887 180 T HA 0.768 5.114 4.350 -0.008 0.000 0.292 180 T C -0.138 174.402 174.700 -0.266 0.000 1.087 180 T CA -0.504 61.488 62.100 -0.181 0.000 1.009 180 T CB 3.329 72.119 68.868 -0.129 0.000 1.203 180 T HN 0.073 nan 8.240 nan 0.000 0.518 181 S N -0.567 115.019 115.700 -0.189 0.000 2.843 181 S HA 0.800 5.265 4.470 -0.008 0.000 0.301 181 S C -1.296 173.213 174.600 -0.152 0.000 1.206 181 S CA -0.281 57.814 58.200 -0.175 0.000 0.875 181 S CB 1.028 64.146 63.200 -0.137 0.000 1.248 181 S HN 1.485 nan 8.310 nan 0.000 0.555 182 S N 0.562 116.173 115.700 -0.149 0.000 2.607 182 S HA 0.650 5.115 4.470 -0.008 0.000 0.303 182 S C -2.474 172.000 174.600 -0.210 0.000 1.086 182 S CA -1.276 56.850 58.200 -0.123 0.000 0.995 182 S CB 1.313 64.464 63.200 -0.083 0.000 1.084 182 S HN 0.407 nan 8.310 nan 0.000 0.507 183 P HA -0.121 nan 4.420 nan 0.000 0.216 183 P C 1.602 178.862 177.300 -0.067 0.000 1.153 183 P CA 1.109 64.152 63.100 -0.095 0.000 0.858 183 P CB 0.041 31.728 31.700 -0.022 0.000 0.789 184 R N -0.177 120.180 120.500 -0.238 0.000 2.070 184 R HA -0.112 4.223 4.340 -0.008 0.000 0.233 184 R C 2.130 178.215 176.300 -0.359 0.000 1.137 184 R CA 1.799 57.525 56.100 -0.622 0.000 0.945 184 R CB -0.951 28.853 30.300 -0.827 0.000 0.845 184 R HN 0.053 nan 8.270 nan 0.000 0.430 185 A N 0.441 123.120 122.820 -0.236 0.000 1.908 185 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 185 A C 2.305 179.823 177.584 -0.111 0.000 1.181 185 A CA 1.742 53.680 52.037 -0.165 0.000 0.627 185 A CB -0.696 18.221 19.000 -0.138 0.000 0.818 185 A HN 0.249 nan 8.150 nan 0.000 0.445 186 V N -0.308 119.574 119.914 -0.054 0.000 2.282 186 V HA -0.271 3.844 4.120 -0.008 0.000 0.249 186 V C 2.757 178.913 176.094 0.103 0.000 1.057 186 V CA 2.612 64.964 62.300 0.087 0.000 1.032 186 V CB -1.280 30.669 31.823 0.210 0.000 0.645 186 V HN 0.624 nan 8.190 nan 0.000 0.447 187 T N -0.754 113.850 114.554 0.082 0.000 2.777 187 T HA -0.161 4.185 4.350 -0.008 0.000 0.266 187 T C 1.822 176.573 174.700 0.086 0.000 1.040 187 T CA 1.517 63.692 62.100 0.124 0.000 1.141 187 T CB -0.208 68.827 68.868 0.278 0.000 0.868 187 T HN 0.589 nan 8.240 nan 0.000 0.444 188 E N 0.922 121.134 120.200 0.020 0.000 2.077 188 E HA -0.085 4.260 4.350 -0.008 0.000 0.193 188 E C 2.567 179.171 176.600 0.007 0.000 0.989 188 E CA 1.205 57.606 56.400 0.001 0.000 0.800 188 E CB -0.080 29.579 29.700 -0.068 0.000 0.746 188 E HN 0.311 nan 8.360 nan 0.000 0.452 189 S N 0.987 116.685 115.700 -0.003 0.000 2.368 189 S HA -0.133 4.332 4.470 -0.008 0.000 0.224 189 S C 1.910 176.615 174.600 0.175 0.000 1.029 189 S CA 0.599 58.814 58.200 0.025 0.000 0.988 189 S CB -0.215 62.921 63.200 -0.106 0.000 0.838 189 S HN 0.132 nan 8.310 nan 0.000 0.462 190 L N 2.096 123.445 121.223 0.209 0.000 2.042 190 L HA -0.156 4.179 4.340 -0.008 0.000 0.210 190 L C 2.435 179.387 176.870 0.137 0.000 1.076 190 L CA 1.894 56.831 54.840 0.161 0.000 0.749 190 L CB -0.818 41.239 42.059 -0.004 0.000 0.893 190 L HN 0.345 nan 8.230 nan 0.000 0.432 191 Q N -0.555 119.297 119.800 0.086 0.000 2.050 191 Q HA -0.275 4.060 4.340 -0.008 0.000 0.202 191 Q C 2.228 178.272 176.000 0.074 0.000 0.980 191 Q CA 2.079 57.918 55.803 0.060 0.000 0.840 191 Q CB -0.079 28.684 28.738 0.041 0.000 0.898 191 Q HN 0.529 nan 8.270 nan 0.000 0.424 192 K N 0.066 120.505 120.400 0.065 0.000 2.063 192 K HA -0.143 4.172 4.320 -0.008 0.000 0.208 192 K C 2.120 178.774 176.600 0.091 0.000 1.048 192 K CA 1.436 57.754 56.287 0.052 0.000 0.928 192 K CB -0.102 32.404 32.500 0.010 0.000 0.713 192 K HN 0.265 nan 8.250 nan 0.000 0.442 193 L N 0.230 121.541 121.223 0.148 0.000 2.179 193 L HA -0.105 4.230 4.340 -0.008 0.000 0.208 193 L C 2.506 179.556 176.870 0.301 0.000 1.096 193 L CA 1.361 56.323 54.840 0.204 0.000 0.779 193 L CB -0.502 41.701 42.059 0.240 0.000 0.922 193 L HN 0.374 nan 8.230 nan 0.000 0.443 194 T N -3.962 110.762 114.554 0.284 0.000 3.034 194 T HA 0.159 4.504 4.350 -0.008 0.000 0.248 194 T C 1.535 176.354 174.700 0.198 0.000 1.040 194 T CA 0.169 62.433 62.100 0.273 0.000 1.107 194 T CB 0.131 69.123 68.868 0.208 0.000 0.932 194 T HN 0.174 nan 8.240 nan 0.000 0.474 195 L N -0.013 121.292 121.223 0.138 0.000 2.803 195 L HA 0.504 4.839 4.340 -0.008 0.000 0.246 195 L C 1.748 178.665 176.870 0.079 0.000 1.100 195 L CA -0.098 54.806 54.840 0.106 0.000 0.919 195 L CB 0.089 42.184 42.059 0.060 0.000 1.285 195 L HN 0.385 nan 8.230 nan 0.000 0.522 196 G N -0.022 108.822 108.800 0.074 0.000 2.695 196 G HA2 0.239 4.195 3.960 -0.008 0.000 0.213 196 G HA3 0.239 4.195 3.960 -0.008 0.000 0.213 196 G C 0.623 175.553 174.900 0.051 0.000 1.406 196 G CA 0.530 45.661 45.100 0.051 0.000 1.049 196 G HN 0.127 nan 8.290 nan 0.000 0.573 197 S N -1.360 114.360 115.700 0.034 0.000 2.650 197 S HA 0.428 4.893 4.470 -0.008 0.000 0.240 197 S C 1.779 176.395 174.600 0.026 0.000 1.007 197 S CA 0.781 58.998 58.200 0.029 0.000 0.984 197 S CB 0.801 64.011 63.200 0.017 0.000 0.910 197 S HN 0.835 nan 8.310 nan 0.000 0.509 198 A N 1.181 124.018 122.820 0.029 0.000 1.978 198 A HA 0.264 4.579 4.320 -0.008 0.000 0.220 198 A C 0.642 178.261 177.584 0.059 0.000 1.170 198 A CA 1.053 53.105 52.037 0.025 0.000 0.636 198 A CB -0.349 18.660 19.000 0.014 0.000 0.810 198 A HN 0.503 nan 8.150 nan 0.000 0.448 199 L N -1.834 119.426 121.223 0.062 0.000 2.333 199 L HA 0.679 5.014 4.340 -0.008 0.000 0.269 199 L C 0.580 177.473 176.870 0.039 0.000 1.010 199 L CA -0.194 54.678 54.840 0.053 0.000 0.818 199 L CB 1.416 43.502 42.059 0.046 0.000 1.306 199 L HN 0.209 nan 8.230 nan 0.000 0.430 200 A N 1.285 124.120 122.820 0.025 0.000 2.406 200 A HA 0.511 4.826 4.320 -0.008 0.000 0.243 200 A C 1.323 178.914 177.584 0.013 0.000 1.082 200 A CA 0.494 52.540 52.037 0.015 0.000 0.786 200 A CB -0.033 18.971 19.000 0.007 0.000 1.029 200 A HN 1.000 nan 8.150 nan 0.000 0.495 201 A N 1.397 124.222 122.820 0.008 0.000 1.883 201 A HA -0.055 4.260 4.320 -0.008 0.000 0.217 201 A C -0.155 177.423 177.584 -0.010 0.000 1.186 201 A CA 2.172 54.212 52.037 0.006 0.000 0.624 201 A CB -1.798 17.203 19.000 0.001 0.000 0.822 201 A HN 0.636 nan 8.150 nan 0.000 0.444 202 P HA -0.124 nan 4.420 nan 0.000 0.216 202 P C 1.330 178.591 177.300 -0.064 0.000 1.153 202 P CA 1.397 64.471 63.100 -0.044 0.000 0.848 202 P CB -0.062 31.614 31.700 -0.040 0.000 0.787 203 Q N -0.894 118.878 119.800 -0.046 0.000 2.119 203 Q HA -0.099 4.236 4.340 -0.008 0.000 0.201 203 Q C 2.334 178.323 176.000 -0.019 0.000 0.972 203 Q CA 1.276 57.044 55.803 -0.058 0.000 0.847 203 Q CB -0.632 28.086 28.738 -0.035 0.000 0.903 203 Q HN 0.139 nan 8.270 nan 0.000 0.433 204 R N 0.099 120.615 120.500 0.026 0.000 2.083 204 R HA -0.240 4.095 4.340 -0.008 0.000 0.237 204 R C 2.135 178.485 176.300 0.084 0.000 1.137 204 R CA 1.700 57.860 56.100 0.100 0.000 0.951 204 R CB -0.074 30.280 30.300 0.091 0.000 0.851 204 R HN 0.163 nan 8.270 nan 0.000 0.434 205 Q N 0.430 120.229 119.800 -0.001 0.000 2.124 205 Q HA -0.220 4.115 4.340 -0.008 0.000 0.202 205 Q C 1.945 177.863 176.000 -0.136 0.000 0.977 205 Q CA 2.009 57.778 55.803 -0.056 0.000 0.850 205 Q CB -0.143 28.549 28.738 -0.076 0.000 0.901 205 Q HN 0.348 nan 8.270 nan 0.000 0.429 206 Q N -0.935 118.738 119.800 -0.213 0.000 2.079 206 Q HA -0.125 4.210 4.340 -0.008 0.000 0.200 206 Q C 1.644 177.340 176.000 -0.507 0.000 0.974 206 Q CA 1.572 57.079 55.803 -0.494 0.000 0.840 206 Q CB -0.658 27.693 28.738 -0.646 0.000 0.898 206 Q HN 0.472 nan 8.270 nan 0.000 0.430 207 F N -0.315 119.443 119.950 -0.320 0.000 2.102 207 F HA -0.156 4.366 4.527 -0.008 0.000 0.298 207 F C 1.934 177.763 175.800 0.049 0.000 1.105 207 F CA 1.270 59.251 58.000 -0.032 0.000 1.239 207 F CB -0.743 38.290 39.000 0.055 0.000 0.991 207 F HN -0.023 nan 8.300 nan 0.000 0.474 208 V N 0.641 120.527 119.914 -0.048 0.000 2.287 208 V HA -0.332 3.783 4.120 -0.008 0.000 0.248 208 V C 2.223 178.255 176.094 -0.103 0.000 1.053 208 V CA 2.333 64.579 62.300 -0.090 0.000 1.027 208 V CB -0.739 31.088 31.823 0.006 0.000 0.646 208 V HN 0.263 nan 8.190 nan 0.000 0.447 209 D N -1.230 119.091 120.400 -0.131 0.000 2.123 209 D HA -0.185 4.451 4.640 -0.008 0.000 0.196 209 D C 1.952 178.262 176.300 0.018 0.000 0.992 209 D CA 1.123 55.057 54.000 -0.111 0.000 0.833 209 D CB -0.244 40.452 40.800 -0.173 0.000 0.954 209 D HN 0.505 nan 8.370 nan 0.000 0.455 210 W N 1.141 122.412 121.300 -0.049 0.000 2.355 210 W HA -0.006 4.650 4.660 -0.007 0.000 0.309 210 W C 2.377 178.831 176.519 -0.108 0.000 1.206 210 W CA 0.271 57.588 57.345 -0.047 0.000 1.284 210 W CB -1.116 28.354 29.460 0.016 0.000 1.145 210 W HN 0.048 nan 8.180 nan 0.000 0.502 211 L N 0.177 121.423 121.223 0.038 0.000 2.046 211 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 211 L C 2.411 179.264 176.870 -0.027 0.000 1.077 211 L CA 1.416 56.211 54.840 -0.076 0.000 0.747 211 L CB -0.856 41.073 42.059 -0.216 0.000 0.896 211 L HN -0.094 nan 8.230 nan 0.000 0.432 212 K N -0.075 120.322 120.400 -0.006 0.000 2.147 212 K HA -0.106 4.209 4.320 -0.008 0.000 0.205 212 K C 1.824 178.415 176.600 -0.014 0.000 1.049 212 K CA 1.225 57.510 56.287 -0.003 0.000 0.936 212 K CB -0.325 32.148 32.500 -0.045 0.000 0.722 212 K HN 0.394 nan 8.250 nan 0.000 0.446 213 G N 1.072 109.873 108.800 0.002 0.000 3.088 213 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.212 213 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.212 213 G C 0.156 175.007 174.900 -0.081 0.000 1.173 213 G CA -0.390 44.704 45.100 -0.010 0.000 0.779 213 G HN 0.192 nan 8.290 nan 0.000 0.540 214 N N 0.818 119.458 118.700 -0.101 0.000 2.412 214 N HA 0.069 4.804 4.740 -0.008 0.000 0.254 214 N C 1.588 176.966 175.510 -0.221 0.000 1.232 214 N CA 1.012 53.953 53.050 -0.181 0.000 0.880 214 N CB 1.010 39.401 38.487 -0.161 0.000 1.076 214 N HN 0.025 nan 8.380 nan 0.000 0.458 215 T N -1.658 112.693 114.554 -0.338 0.000 3.069 215 T HA 0.012 4.357 4.350 -0.008 0.000 0.252 215 T C 1.282 175.850 174.700 -0.221 0.000 1.053 215 T CA 0.653 62.574 62.100 -0.298 0.000 0.964 215 T CB -0.467 68.141 68.868 -0.433 0.000 1.005 215 T HN 0.556 nan 8.240 nan 0.000 0.532 216 T N -2.130 112.295 114.554 -0.215 0.000 3.060 216 T HA 0.350 4.695 4.350 -0.008 0.000 0.249 216 T C 1.628 176.242 174.700 -0.142 0.000 1.079 216 T CA 0.396 62.400 62.100 -0.161 0.000 1.013 216 T CB -0.039 68.729 68.868 -0.165 0.000 0.975 216 T HN 0.374 nan 8.240 nan 0.000 0.518 217 G N 0.923 109.628 108.800 -0.158 0.000 3.899 217 G HA2 0.192 4.147 3.960 -0.008 0.000 0.293 217 G HA3 0.192 4.147 3.960 -0.008 0.000 0.293 217 G C 0.786 175.593 174.900 -0.156 0.000 1.054 217 G CA -0.504 44.510 45.100 -0.143 0.000 0.846 217 G HN 0.276 nan 8.290 nan 0.000 0.525 218 N N 0.861 119.420 118.700 -0.235 0.000 2.309 218 N HA -0.058 4.677 4.740 -0.008 0.000 0.182 218 N C 1.118 176.398 175.510 -0.383 0.000 1.018 218 N CA 0.788 53.634 53.050 -0.340 0.000 0.876 218 N CB -0.025 38.189 38.487 -0.455 0.000 0.972 218 N HN 0.400 nan 8.380 nan 0.000 0.434 219 H N -0.541 118.501 119.070 -0.047 0.000 2.549 219 H HA 0.290 4.841 4.556 -0.009 0.000 0.279 219 H C 1.007 176.308 175.328 -0.045 0.000 1.018 219 H CA -0.027 55.997 56.048 -0.040 0.000 1.175 219 H CB 0.967 30.712 29.762 -0.029 0.000 1.485 219 H HN 0.197 nan 8.280 nan 0.000 0.543 220 R N -0.286 120.220 120.500 0.010 0.000 1.996 220 R HA 0.303 4.638 4.340 -0.008 0.000 0.120 220 R C 1.874 178.156 176.300 -0.030 0.000 1.829 220 R CA -0.571 55.518 56.100 -0.018 0.000 1.637 220 R CB 0.121 30.387 30.300 -0.057 0.000 1.313 220 R HN -0.063 nan 8.270 nan 0.000 0.487 221 I N 1.505 122.049 120.570 -0.044 0.000 2.286 221 I HA -0.224 3.941 4.170 -0.008 0.000 0.248 221 I C 2.430 178.537 176.117 -0.016 0.000 1.115 221 I CA 1.320 62.606 61.300 -0.023 0.000 1.392 221 I CB -0.235 37.755 38.000 -0.017 0.000 1.065 221 I HN 0.256 nan 8.210 nan 0.000 0.418 222 R N 0.627 121.108 120.500 -0.032 0.000 2.152 222 R HA -0.112 4.223 4.340 -0.008 0.000 0.232 222 R C 2.241 178.512 176.300 -0.048 0.000 1.117 222 R CA 1.275 57.356 56.100 -0.032 0.000 0.981 222 R CB -0.324 29.941 30.300 -0.059 0.000 0.870 222 R HN 0.360 nan 8.270 nan 0.000 0.451 223 A N 0.372 123.166 122.820 -0.044 0.000 2.167 223 A HA 0.098 4.413 4.320 -0.008 0.000 0.214 223 A C 1.906 179.460 177.584 -0.050 0.000 1.151 223 A CA 1.138 53.153 52.037 -0.037 0.000 0.735 223 A CB -0.035 18.968 19.000 0.005 0.000 0.802 223 A HN 0.335 nan 8.150 nan 0.000 0.467 224 A N -0.516 122.275 122.820 -0.049 0.000 2.308 224 A HA 0.481 4.796 4.320 -0.008 0.000 0.217 224 A C 0.759 178.279 177.584 -0.106 0.000 1.216 224 A CA 0.754 52.756 52.037 -0.058 0.000 0.864 224 A CB -0.477 18.507 19.000 -0.026 0.000 0.902 224 A HN 1.047 nan 8.150 nan 0.000 0.499 225 V N -4.500 115.329 119.914 -0.141 0.000 3.040 225 V HA 0.666 4.781 4.120 -0.008 0.000 0.312 225 V C -3.272 172.571 176.094 -0.418 0.000 1.115 225 V CA -2.879 59.239 62.300 -0.303 0.000 0.998 225 V CB 1.134 32.900 31.823 -0.094 0.000 1.042 225 V HN 0.019 nan 8.190 nan 0.000 0.433 226 P HA 0.212 nan 4.420 nan 0.000 0.265 226 P C 0.745 177.835 177.300 -0.350 0.000 1.187 226 P CA 0.630 63.340 63.100 -0.649 0.000 0.766 226 P CB 0.815 31.856 31.700 -1.097 0.000 0.820 227 A N 2.986 125.695 122.820 -0.185 0.000 2.172 227 A HA -0.141 4.175 4.320 -0.008 0.000 0.216 227 A C 1.233 178.815 177.584 -0.004 0.000 1.154 227 A CA 1.519 53.511 52.037 -0.076 0.000 0.701 227 A CB -0.744 18.219 19.000 -0.060 0.000 0.789 227 A HN 0.638 nan 8.150 nan 0.000 0.465 228 D N -2.629 117.784 120.400 0.021 0.000 2.368 228 D HA 0.036 4.671 4.640 -0.008 0.000 0.218 228 D C -0.420 176.073 176.300 0.321 0.000 1.112 228 D CA -0.456 53.621 54.000 0.129 0.000 0.834 228 D CB -0.317 40.550 40.800 0.111 0.000 0.953 228 D HN 0.343 nan 8.370 nan 0.000 0.505 229 W N 1.916 123.234 121.300 0.031 0.000 2.338 229 W HA 0.655 5.311 4.660 -0.008 0.000 0.307 229 W C 0.318 176.889 176.519 0.087 0.000 1.167 229 W CA -1.986 55.398 57.345 0.065 0.000 1.208 229 W CB 0.770 30.271 29.460 0.068 0.000 1.228 229 W HN -0.058 nan 8.180 nan 0.000 0.499 230 A N 3.320 126.320 122.820 0.300 0.000 2.492 230 A HA 0.485 4.800 4.320 -0.008 0.000 0.254 230 A C -0.552 177.285 177.584 0.423 0.000 1.091 230 A CA -0.088 52.085 52.037 0.227 0.000 0.768 230 A CB 0.126 19.128 19.000 0.004 0.000 1.028 230 A HN 0.426 nan 8.150 nan 0.000 0.498 231 V N 2.231 122.326 119.914 0.303 0.000 2.638 231 V HA 0.690 4.805 4.120 -0.008 0.000 0.306 231 V C 0.603 176.841 176.094 0.240 0.000 1.052 231 V CA -0.077 62.402 62.300 0.299 0.000 0.885 231 V CB 2.142 34.065 31.823 0.167 0.000 0.999 231 V HN 1.204 nan 8.190 nan 0.000 0.424 232 G N 3.131 112.105 108.800 0.289 0.000 2.478 232 G HA2 0.729 4.684 3.960 -0.008 0.000 0.317 232 G HA3 0.729 4.684 3.960 -0.008 0.000 0.317 232 G C -1.315 173.610 174.900 0.042 0.000 1.259 232 G CA -0.279 44.908 45.100 0.145 0.000 0.933 232 G HN 0.756 nan 8.290 nan 0.000 0.478 233 D N 0.549 120.927 120.400 -0.038 0.000 2.602 233 D HA 0.567 5.203 4.640 -0.008 0.000 0.236 233 D C -1.312 174.853 176.300 -0.226 0.000 1.209 233 D CA -0.886 53.051 54.000 -0.106 0.000 0.831 233 D CB 2.784 43.519 40.800 -0.110 0.000 1.478 233 D HN 0.266 nan 8.370 nan 0.000 0.438 234 K N 0.484 120.608 120.400 -0.460 0.000 2.471 234 K HA 0.445 4.760 4.320 -0.008 0.000 0.252 234 K C -0.760 175.458 176.600 -0.636 0.000 0.938 234 K CA -0.368 55.582 56.287 -0.562 0.000 0.796 234 K CB 1.644 33.752 32.500 -0.655 0.000 1.161 234 K HN 0.607 nan 8.250 nan 0.000 0.425 235 T N -0.268 114.048 114.554 -0.396 0.000 2.912 235 T HA 0.865 5.210 4.350 -0.008 0.000 0.280 235 T C 0.180 174.721 174.700 -0.265 0.000 0.989 235 T CA -0.772 61.131 62.100 -0.328 0.000 0.995 235 T CB 1.619 70.344 68.868 -0.237 0.000 1.077 235 T HN 0.578 nan 8.240 nan 0.000 0.531 236 G N -0.228 108.438 108.800 -0.224 0.000 2.753 236 G HA2 0.563 4.518 3.960 -0.008 0.000 0.297 236 G HA3 0.563 4.518 3.960 -0.008 0.000 0.297 236 G C -1.217 173.591 174.900 -0.154 0.000 1.430 236 G CA -0.836 44.187 45.100 -0.130 0.000 1.040 236 G HN 0.829 nan 8.290 nan 0.000 0.530 237 T N 1.533 115.999 114.554 -0.146 0.000 3.176 237 T HA 0.191 4.537 4.350 -0.008 0.000 0.337 237 T C 0.688 175.312 174.700 -0.127 0.000 0.957 237 T CA -0.386 61.577 62.100 -0.229 0.000 1.092 237 T CB 0.736 69.373 68.868 -0.386 0.000 1.018 237 T HN 0.575 nan 8.240 nan 0.000 0.473 238 c N 1.277 119.857 118.600 -0.032 0.000 2.450 238 c HA 0.284 4.849 4.570 -0.008 0.000 0.279 238 c C 2.535 176.650 174.090 0.042 0.000 1.335 238 c CA 1.089 57.445 56.329 0.045 0.000 1.749 238 c CB -1.155 41.425 42.510 0.116 0.000 1.963 238 c HN 1.226 nan 8.230 nan 0.000 0.501 239 G N 0.010 108.824 108.800 0.023 0.000 2.304 239 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.252 239 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.252 239 G C 0.330 175.309 174.900 0.131 0.000 1.014 239 G CA 0.711 45.864 45.100 0.089 0.000 0.619 239 G HN 1.048 nan 8.290 nan 0.000 0.525 240 V N -3.851 116.141 119.914 0.130 0.000 2.716 240 V HA 0.758 4.873 4.120 -0.008 0.000 0.304 240 V C 1.036 177.258 176.094 0.213 0.000 1.053 240 V CA -0.463 61.892 62.300 0.091 0.000 0.984 240 V CB 0.950 32.836 31.823 0.106 0.000 1.021 240 V HN 1.055 nan 8.190 nan 0.000 0.467 241 Y N 1.642 121.997 120.300 0.091 0.000 3.589 241 Y HA -0.145 4.401 4.550 -0.008 0.000 0.218 241 Y C 1.702 177.694 175.900 0.153 0.000 1.234 241 Y CA 1.187 59.343 58.100 0.093 0.000 1.576 241 Y CB -1.628 36.881 38.460 0.081 0.000 1.487 241 Y HN 1.659 nan 8.280 nan 0.000 0.616 242 G N 0.265 109.222 108.800 0.262 0.000 2.402 242 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.300 242 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.300 242 G C 0.154 175.336 174.900 0.470 0.000 0.987 242 G CA 0.823 46.155 45.100 0.387 0.000 0.881 242 G HN 0.533 nan 8.290 nan 0.000 0.512 243 T N 0.549 115.308 114.554 0.343 0.000 2.733 243 T HA 0.702 5.047 4.350 -0.008 0.000 0.294 243 T C 0.427 175.221 174.700 0.156 0.000 0.956 243 T CA 0.595 62.866 62.100 0.286 0.000 0.987 243 T CB 1.476 70.502 68.868 0.264 0.000 0.920 243 T HN 1.423 nan 8.240 nan 0.000 0.470 244 A N 4.340 127.227 122.820 0.112 0.000 2.602 244 A HA 0.901 5.216 4.320 -0.008 0.000 0.290 244 A C -1.047 176.466 177.584 -0.119 0.000 1.114 244 A CA -1.164 50.842 52.037 -0.052 0.000 0.683 244 A CB 1.651 20.564 19.000 -0.145 0.000 1.281 244 A HN 0.870 nan 8.150 nan 0.000 0.416 245 N N -0.222 118.326 118.700 -0.253 0.000 3.116 245 N HA 0.669 5.404 4.740 -0.008 0.000 0.244 245 N C -1.897 173.344 175.510 -0.447 0.000 1.485 245 N CA -0.499 52.249 53.050 -0.503 0.000 0.884 245 N CB 1.538 39.364 38.487 -1.101 0.000 1.415 245 N HN 0.556 nan 8.380 nan 0.000 0.524 246 D N -1.940 118.162 120.400 -0.497 0.000 2.769 246 D HA 0.431 5.066 4.640 -0.008 0.000 0.219 246 D C -1.887 174.278 176.300 -0.225 0.000 1.245 246 D CA -0.329 53.453 54.000 -0.362 0.000 0.801 246 D CB 1.182 41.846 40.800 -0.227 0.000 1.598 246 D HN 0.553 nan 8.370 nan 0.000 0.485 247 Y N 0.495 120.734 120.300 -0.103 0.000 2.576 247 Y HA 0.963 5.509 4.550 -0.007 0.000 0.346 247 Y C -1.152 174.726 175.900 -0.037 0.000 1.018 247 Y CA -1.411 56.680 58.100 -0.015 0.000 1.050 247 Y CB 1.341 39.861 38.460 0.099 0.000 1.280 247 Y HN 0.499 nan 8.280 nan 0.000 0.474 248 A N 0.985 123.940 122.820 0.225 0.000 2.604 248 A HA 0.721 5.036 4.320 -0.008 0.000 0.295 248 A C -2.158 175.432 177.584 0.010 0.000 1.067 248 A CA -0.812 51.281 52.037 0.093 0.000 0.683 248 A CB 1.321 20.340 19.000 0.031 0.000 1.281 248 A HN 0.780 nan 8.150 nan 0.000 0.407 249 V N 1.170 121.035 119.914 -0.082 0.000 2.435 249 V HA 0.598 4.713 4.120 -0.008 0.000 0.290 249 V C -0.381 175.463 176.094 -0.418 0.000 1.030 249 V CA -0.528 61.556 62.300 -0.359 0.000 0.881 249 V CB 1.406 32.892 31.823 -0.561 0.000 0.983 249 V HN 0.700 nan 8.190 nan 0.000 0.445 250 V N 3.724 123.368 119.914 -0.450 0.000 2.495 250 V HA 0.451 4.566 4.120 -0.008 0.000 0.298 250 V C -0.846 175.042 176.094 -0.344 0.000 1.031 250 V CA -0.608 61.587 62.300 -0.174 0.000 0.871 250 V CB 2.261 34.094 31.823 0.016 0.000 0.988 250 V HN 0.859 nan 8.190 nan 0.000 0.432 251 W N 5.683 126.940 121.300 -0.071 0.000 2.322 251 W HA 0.371 5.026 4.660 -0.009 0.000 0.321 251 W C -2.502 173.741 176.519 -0.461 0.000 0.991 251 W CA -1.712 55.518 57.345 -0.193 0.000 1.448 251 W CB 1.628 31.013 29.460 -0.125 0.000 1.239 251 W HN 0.422 nan 8.180 nan 0.000 0.399 255 G N 2.280 111.020 108.800 -0.100 0.000 2.284 255 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.261 255 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.261 255 G C 0.122 174.977 174.900 -0.076 0.000 0.997 255 G CA 0.681 45.742 45.100 -0.065 0.000 0.621 255 G HN 1.023 nan 8.290 nan 0.000 0.534 256 R N 0.762 121.183 120.500 -0.132 0.000 2.643 256 R HA 0.749 5.084 4.340 -0.008 0.000 0.272 256 R C 0.743 176.979 176.300 -0.107 0.000 0.995 256 R CA -0.002 56.021 56.100 -0.128 0.000 1.032 256 R CB 0.864 31.051 30.300 -0.188 0.000 1.126 256 R HN 0.635 nan 8.270 nan 0.000 0.505 257 A N 3.501 126.268 122.820 -0.088 0.000 2.386 257 A HA 0.365 4.680 4.320 -0.008 0.000 0.248 257 A C -2.209 175.283 177.584 -0.153 0.000 1.082 257 A CA -1.297 50.694 52.037 -0.078 0.000 0.789 257 A CB -0.123 18.840 19.000 -0.060 0.000 1.025 257 A HN 0.551 nan 8.150 nan 0.000 0.490 258 P HA 0.318 nan 4.420 nan 0.000 0.269 258 P C -0.823 176.283 177.300 -0.322 0.000 1.215 258 P CA 0.225 63.058 63.100 -0.446 0.000 0.780 258 P CB 0.396 31.657 31.700 -0.732 0.000 0.898 259 I N 1.227 121.596 120.570 -0.335 0.000 2.441 259 I HA 0.329 4.494 4.170 -0.008 0.000 0.295 259 I C -0.438 175.552 176.117 -0.211 0.000 0.994 259 I CA -0.887 60.291 61.300 -0.204 0.000 1.144 259 I CB 1.880 39.806 38.000 -0.122 0.000 1.314 259 I HN -0.044 nan 8.210 nan 0.000 0.445 260 V N 6.947 126.784 119.914 -0.128 0.000 2.495 260 V HA 0.640 4.755 4.120 -0.008 0.000 0.298 260 V C -0.329 175.766 176.094 0.001 0.000 1.031 260 V CA -0.613 61.642 62.300 -0.075 0.000 0.871 260 V CB 1.674 33.471 31.823 -0.044 0.000 0.988 260 V HN 0.614 nan 8.190 nan 0.000 0.432 261 L N 2.445 123.696 121.223 0.046 0.000 2.518 261 L HA 1.099 5.434 4.340 -0.008 0.000 0.257 261 L C -0.862 176.106 176.870 0.164 0.000 0.980 261 L CA -0.781 54.114 54.840 0.092 0.000 0.837 261 L CB 2.314 44.404 42.059 0.052 0.000 1.410 261 L HN 0.667 nan 8.230 nan 0.000 0.410 262 A N 1.979 124.920 122.820 0.202 0.000 2.374 262 A HA 0.834 5.149 4.320 -0.008 0.000 0.305 262 A C -1.257 176.446 177.584 0.197 0.000 1.053 262 A CA -0.598 51.608 52.037 0.280 0.000 0.726 262 A CB 2.047 21.308 19.000 0.435 0.000 1.229 262 A HN 0.588 nan 8.150 nan 0.000 0.431 263 V N 3.099 123.056 119.914 0.072 0.000 2.407 263 V HA 0.470 4.585 4.120 -0.008 0.000 0.291 263 V C -1.351 174.625 176.094 -0.196 0.000 1.018 263 V CA -0.334 61.952 62.300 -0.024 0.000 0.842 263 V CB 0.906 32.697 31.823 -0.052 0.000 0.996 263 V HN 0.797 nan 8.190 nan 0.000 0.426 264 Y N 2.335 122.460 120.300 -0.293 0.000 2.446 264 Y HA 0.724 5.269 4.550 -0.008 0.000 0.345 264 Y C 0.614 176.298 175.900 -0.359 0.000 0.984 264 Y CA -0.604 57.271 58.100 -0.375 0.000 1.058 264 Y CB 2.491 40.563 38.460 -0.646 0.000 1.220 264 Y HN 0.709 nan 8.280 nan 0.000 0.455 265 T N 0.733 115.333 114.554 0.076 0.000 2.916 265 T HA 0.853 5.198 4.350 -0.008 0.000 0.292 265 T C -1.002 174.009 174.700 0.519 0.000 1.055 265 T CA -1.001 61.237 62.100 0.230 0.000 1.009 265 T CB 2.516 71.319 68.868 -0.108 0.000 1.118 265 T HN 0.728 nan 8.240 nan 0.000 0.497 266 R N -0.048 120.812 120.500 0.600 0.000 2.629 266 R HA 0.702 5.037 4.340 -0.008 0.000 0.266 266 R C -1.964 174.611 176.300 0.458 0.000 1.051 266 R CA -0.630 55.750 56.100 0.467 0.000 0.895 266 R CB 2.070 32.542 30.300 0.287 0.000 1.246 266 R HN 1.141 nan 8.270 nan 0.000 0.459 267 A N 3.130 126.141 122.820 0.318 0.000 2.572 267 A HA 0.595 4.910 4.320 -0.008 0.000 0.295 267 A C -2.457 175.242 177.584 0.191 0.000 1.072 267 A CA -1.264 50.884 52.037 0.185 0.000 0.691 267 A CB 1.819 20.835 19.000 0.026 0.000 1.291 267 A HN 0.564 nan 8.150 nan 0.000 0.404 268 P HA -0.042 nan 4.420 nan 0.000 0.225 268 P C -0.052 177.402 177.300 0.256 0.000 1.156 268 P CA 0.918 64.102 63.100 0.141 0.000 0.787 268 P CB 0.010 31.749 31.700 0.066 0.000 0.802 269 N N -0.185 118.623 118.700 0.181 0.000 2.362 269 N HA 0.177 4.912 4.740 -0.008 0.000 0.298 269 N C 0.882 176.242 175.510 -0.251 0.000 1.048 269 N CA -0.680 52.403 53.050 0.056 0.000 0.858 269 N CB 1.885 40.363 38.487 -0.016 0.000 1.218 269 N HN -0.223 nan 8.380 nan 0.000 0.488 270 K N 0.952 120.959 120.400 -0.655 0.000 2.074 270 K HA -0.188 4.127 4.320 -0.008 0.000 0.209 270 K C 0.106 176.401 176.600 -0.509 0.000 1.048 270 K CA 1.519 57.090 56.287 -1.193 0.000 0.926 270 K CB 0.127 32.166 32.500 -0.767 0.000 0.713 270 K HN 0.566 nan 8.250 nan 0.000 0.444 271 D N 1.031 121.272 120.400 -0.265 0.000 2.340 271 D HA -0.021 4.614 4.640 -0.008 0.000 0.220 271 D C -0.402 175.842 176.300 -0.093 0.000 1.039 271 D CA 0.302 54.218 54.000 -0.139 0.000 0.866 271 D CB -0.018 40.726 40.800 -0.093 0.000 0.913 271 D HN 0.214 nan 8.370 nan 0.000 0.523 272 D N 1.605 121.945 120.400 -0.099 0.000 2.455 272 D HA 0.048 4.684 4.640 -0.008 0.000 0.241 272 D C 0.550 176.850 176.300 -0.000 0.000 1.138 272 D CA 0.572 54.533 54.000 -0.063 0.000 0.877 272 D CB 1.103 41.860 40.800 -0.071 0.000 1.187 272 D HN -0.087 nan 8.370 nan 0.000 0.451 273 K N 1.642 122.044 120.400 0.003 0.000 2.118 273 K HA 0.148 4.463 4.320 -0.008 0.000 0.267 273 K C 0.580 177.289 176.600 0.183 0.000 0.991 273 K CA -0.758 55.559 56.287 0.051 0.000 0.916 273 K CB 1.035 33.518 32.500 -0.029 0.000 1.041 273 K HN 0.552 nan 8.250 nan 0.000 0.455 274 H N -0.604 118.583 119.070 0.195 0.000 2.544 274 H HA 0.272 4.822 4.556 -0.009 0.000 0.365 274 H C -0.917 174.532 175.328 0.200 0.000 1.268 274 H CA -0.457 55.748 56.048 0.262 0.000 1.400 274 H CB 1.579 31.424 29.762 0.138 0.000 1.538 274 H HN 0.356 nan 8.280 nan 0.000 0.597 275 S N 0.612 116.399 115.700 0.144 0.000 2.776 275 S HA 0.131 4.596 4.470 -0.008 0.000 0.284 275 S C 0.496 175.114 174.600 0.029 0.000 1.160 275 S CA -0.710 57.499 58.200 0.015 0.000 1.051 275 S CB 0.968 64.222 63.200 0.091 0.000 1.037 275 S HN 0.732 nan 8.310 nan 0.000 0.485 276 E N 2.984 123.216 120.200 0.053 0.000 2.110 276 E HA -0.145 4.200 4.350 -0.008 0.000 0.193 276 E C 2.163 178.763 176.600 0.000 0.000 0.988 276 E CA 1.267 57.696 56.400 0.048 0.000 0.804 276 E CB -0.087 29.652 29.700 0.066 0.000 0.745 276 E HN 0.772 nan 8.360 nan 0.000 0.458 277 A N 1.122 123.932 122.820 -0.016 0.000 1.908 277 A HA -0.157 4.158 4.320 -0.008 0.000 0.218 277 A C 2.520 180.085 177.584 -0.031 0.000 1.181 277 A CA 1.240 53.265 52.037 -0.020 0.000 0.627 277 A CB -0.657 18.331 19.000 -0.020 0.000 0.818 277 A HN 0.122 nan 8.150 nan 0.000 0.445 278 V N -0.009 119.873 119.914 -0.053 0.000 2.407 278 V HA -0.247 3.868 4.120 -0.008 0.000 0.248 278 V C 2.378 178.413 176.094 -0.099 0.000 1.055 278 V CA 1.939 64.183 62.300 -0.095 0.000 1.049 278 V CB -0.618 31.067 31.823 -0.230 0.000 0.662 278 V HN 0.571 nan 8.190 nan 0.000 0.455 279 I N 0.286 120.796 120.570 -0.100 0.000 2.252 279 I HA -0.190 3.975 4.170 -0.008 0.000 0.245 279 I C 2.660 178.753 176.117 -0.041 0.000 1.102 279 I CA 1.369 62.620 61.300 -0.081 0.000 1.385 279 I CB -0.555 37.390 38.000 -0.091 0.000 1.064 279 I HN 0.270 nan 8.210 nan 0.000 0.414 280 A N 0.777 123.579 122.820 -0.031 0.000 1.908 280 A HA -0.200 4.115 4.320 -0.008 0.000 0.218 280 A C 2.528 180.098 177.584 -0.022 0.000 1.181 280 A CA 1.980 54.005 52.037 -0.020 0.000 0.627 280 A CB -0.887 18.107 19.000 -0.010 0.000 0.818 280 A HN 0.434 nan 8.150 nan 0.000 0.445 281 A N -0.270 122.532 122.820 -0.029 0.000 1.933 281 A HA 0.179 4.495 4.320 -0.008 0.000 0.218 281 A C 2.488 180.052 177.584 -0.034 0.000 1.175 281 A CA 2.026 54.039 52.037 -0.040 0.000 0.628 281 A CB -0.952 18.022 19.000 -0.044 0.000 0.814 281 A HN 1.060 nan 8.150 nan 0.000 0.444 282 A N -0.143 122.684 122.820 0.011 0.000 1.933 282 A HA 0.186 4.502 4.320 -0.008 0.000 0.218 282 A C 2.487 180.156 177.584 0.141 0.000 1.175 282 A CA 1.968 54.080 52.037 0.126 0.000 0.628 282 A CB -0.950 18.142 19.000 0.153 0.000 0.814 282 A HN 1.008 nan 8.150 nan 0.000 0.444 283 A N -0.133 122.725 122.820 0.063 0.000 1.877 283 A HA -0.172 4.143 4.320 -0.008 0.000 0.216 283 A C 2.244 179.851 177.584 0.039 0.000 1.186 283 A CA 1.543 53.613 52.037 0.055 0.000 0.620 283 A CB -0.503 18.510 19.000 0.022 0.000 0.822 283 A HN 0.537 nan 8.150 nan 0.000 0.443 284 R N -0.613 119.887 120.500 0.000 0.000 2.083 284 R HA -0.117 4.218 4.340 -0.008 0.000 0.237 284 R C 2.119 178.395 176.300 -0.040 0.000 1.137 284 R CA 1.627 57.712 56.100 -0.025 0.000 0.951 284 R CB -0.618 29.652 30.300 -0.050 0.000 0.851 284 R HN 0.529 nan 8.270 nan 0.000 0.434 285 L N -0.010 121.159 121.223 -0.089 0.000 2.042 285 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 285 L C 2.687 179.536 176.870 -0.036 0.000 1.076 285 L CA 1.400 56.118 54.840 -0.203 0.000 0.749 285 L CB -0.598 41.099 42.059 -0.604 0.000 0.893 285 L HN 0.287 nan 8.230 nan 0.000 0.432 286 A N -0.114 122.795 122.820 0.148 0.000 1.930 286 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 286 A C 2.230 179.865 177.584 0.084 0.000 1.175 286 A CA 1.292 53.450 52.037 0.202 0.000 0.627 286 A CB -0.575 18.540 19.000 0.192 0.000 0.815 286 A HN 0.358 nan 8.150 nan 0.000 0.443 287 L N -0.688 120.571 121.223 0.059 0.000 2.056 287 L HA -0.178 4.157 4.340 -0.008 0.000 0.207 287 L C 2.582 179.476 176.870 0.039 0.000 1.078 287 L CA 1.462 56.335 54.840 0.055 0.000 0.749 287 L CB -0.620 41.483 42.059 0.074 0.000 0.901 287 L HN 0.455 nan 8.230 nan 0.000 0.433 288 E N 0.254 120.462 120.200 0.014 0.000 2.058 288 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 288 E C 2.215 178.817 176.600 0.004 0.000 0.997 288 E CA 1.223 57.621 56.400 -0.003 0.000 0.801 288 E CB -0.433 29.242 29.700 -0.040 0.000 0.746 288 E HN 0.577 nan 8.360 nan 0.000 0.450 289 G N 1.138 109.945 108.800 0.012 0.000 2.462 289 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.220 289 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.220 289 G C 1.440 176.351 174.900 0.018 0.000 1.121 289 G CA 0.476 45.593 45.100 0.027 0.000 0.758 289 G HN 0.119 nan 8.290 nan 0.000 0.559 290 L N 0.053 121.285 121.223 0.015 0.000 2.592 290 L HA 0.269 4.604 4.340 -0.008 0.000 0.227 290 L C 1.923 178.797 176.870 0.007 0.000 1.127 290 L CA 0.350 55.191 54.840 0.002 0.000 0.884 290 L CB 0.024 42.078 42.059 -0.007 0.000 1.065 290 L HN 0.343 nan 8.230 nan 0.000 0.457 291 G N 0.469 109.278 108.800 0.016 0.000 2.147 291 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.244 291 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.244 291 G C 0.174 175.096 174.900 0.037 0.000 1.005 291 G CA 0.235 45.347 45.100 0.020 0.000 0.713 291 G HN 0.126 nan 8.290 nan 0.000 0.515 292 V N 0.000 119.948 119.914 0.056 0.000 2.409 292 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 292 V CA 0.000 62.366 62.300 0.110 0.000 1.235 292 V CB 0.000 31.904 31.823 0.135 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556