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 3bh2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKDEVIKQI STPLTSPAFP RGPYKFHNRE YFNIVYRTDM DALRKVVPEP DATA SEQUENCE LEIDEPLVRF EIMAMHDTSG LGCYTESGQA IPVSFNGVKG DYLHMMYLDN DATA SEQUENCE EPAIAVGREL SAYPKKLGYP KLFVDSDTLV GTLDYGKLRV ATATMGYKHK DATA SEQUENCE ALDANEAKDQ ICRPNYMLKI IPNYDGSPRI CELINAKITD VTVHEAWTGP DATA SEQUENCE TRLQLFDHAM APLNDLPVKE IVSSSHILAD IILPRAEVIY DYLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 V N 4.876 124.787 119.914 -0.004 0.000 2.763 2 V HA -0.020 4.099 4.120 -0.001 0.000 0.306 2 V C 1.186 177.279 176.094 -0.002 0.000 1.059 2 V CA 0.956 63.254 62.300 -0.003 0.000 1.138 2 V CB 1.399 33.220 31.823 -0.002 0.000 0.940 2 V HN 0.969 nan 8.190 nan 0.000 0.489 3 K N 4.198 124.598 120.400 -0.001 0.000 2.089 3 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 3 K C 1.558 178.159 176.600 0.002 0.000 1.048 3 K CA 2.724 59.011 56.287 0.001 0.000 0.926 3 K CB -0.475 32.026 32.500 0.002 0.000 0.714 3 K HN 0.781 nan 8.250 nan 0.000 0.448 4 D N -0.240 120.161 120.400 0.002 0.000 2.144 4 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 4 D C 1.870 178.171 176.300 0.002 0.000 0.984 4 D CA 1.416 55.418 54.000 0.003 0.000 0.834 4 D CB -0.037 40.764 40.800 0.003 0.000 0.955 4 D HN 0.569 nan 8.370 nan 0.000 0.465 5 E N -0.786 119.414 120.200 -0.000 0.000 2.158 5 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 5 E C 2.089 178.686 176.600 -0.004 0.000 0.982 5 E CA 0.398 56.797 56.400 -0.002 0.000 0.823 5 E CB 0.216 29.914 29.700 -0.004 0.000 0.766 5 E HN 0.121 nan 8.360 nan 0.000 0.468 6 V N 1.387 121.299 119.914 -0.003 0.000 2.324 6 V HA -0.300 3.820 4.120 -0.001 0.000 0.250 6 V C 2.253 178.346 176.094 -0.001 0.000 1.060 6 V CA 1.773 64.070 62.300 -0.004 0.000 1.042 6 V CB -0.390 31.432 31.823 -0.003 0.000 0.650 6 V HN 0.370 nan 8.190 nan 0.000 0.450 7 I N -0.642 119.930 120.570 0.003 0.000 2.614 7 I HA -0.207 3.963 4.170 -0.001 0.000 0.258 7 I C 2.242 178.365 176.117 0.009 0.000 1.189 7 I CA 1.380 62.685 61.300 0.008 0.000 1.462 7 I CB -0.344 37.662 38.000 0.010 0.000 1.092 7 I HN 0.271 nan 8.210 nan 0.000 0.442 8 K N 0.202 120.605 120.400 0.005 0.000 2.418 8 K HA 0.020 4.339 4.320 -0.001 0.000 0.195 8 K C 0.331 176.932 176.600 0.002 0.000 1.035 8 K CA 0.176 56.467 56.287 0.006 0.000 1.003 8 K CB 0.182 32.684 32.500 0.004 0.000 0.793 8 K HN 0.216 nan 8.250 nan 0.000 0.494 9 Q N 0.701 120.497 119.800 -0.007 0.000 2.293 9 Q HA 0.078 4.417 4.340 -0.001 0.000 0.251 9 Q C 0.987 176.972 176.000 -0.024 0.000 0.930 9 Q CA 0.165 55.954 55.803 -0.024 0.000 0.893 9 Q CB 1.499 30.214 28.738 -0.039 0.000 1.215 9 Q HN 0.177 nan 8.270 nan 0.000 0.425 10 I N -0.186 120.358 120.570 -0.044 0.000 2.617 10 I HA -0.117 4.052 4.170 -0.001 0.000 0.256 10 I C 0.590 176.641 176.117 -0.109 0.000 1.167 10 I CA 0.673 61.960 61.300 -0.021 0.000 1.469 10 I CB 0.477 38.507 38.000 0.049 0.000 1.098 10 I HN 0.539 nan 8.210 nan 0.000 0.436 11 S N -1.949 113.611 115.700 -0.232 0.000 2.815 11 S HA 0.446 4.915 4.470 -0.001 0.000 0.296 11 S C -0.797 173.683 174.600 -0.200 0.000 1.224 11 S CA -0.479 57.545 58.200 -0.294 0.000 0.938 11 S CB 1.738 64.464 63.200 -0.791 0.000 1.285 11 S HN 0.057 nan 8.310 nan 0.000 0.549 12 T N 2.379 116.826 114.554 -0.177 0.000 2.909 12 T HA 0.652 5.002 4.350 -0.001 0.000 0.299 12 T C -2.951 171.694 174.700 -0.092 0.000 1.073 12 T CA -0.936 61.104 62.100 -0.099 0.000 0.999 12 T CB 1.554 70.395 68.868 -0.045 0.000 1.098 12 T HN 0.338 nan 8.240 nan 0.000 0.477 13 P HA 0.065 nan 4.420 nan 0.000 0.264 13 P C 0.825 178.088 177.300 -0.061 0.000 1.183 13 P CA -0.207 62.864 63.100 -0.049 0.000 0.763 13 P CB 0.445 32.122 31.700 -0.038 0.000 0.807 14 L N 4.418 125.614 121.223 -0.046 0.000 2.013 14 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 14 L C 1.901 178.745 176.870 -0.044 0.000 1.073 14 L CA 2.821 57.634 54.840 -0.045 0.000 0.753 14 L CB -1.306 40.735 42.059 -0.030 0.000 0.890 14 L HN 0.509 nan 8.230 nan 0.000 0.432 15 T N -5.090 109.442 114.554 -0.036 0.000 3.107 15 T HA 0.140 4.490 4.350 -0.001 0.000 0.249 15 T C 0.851 175.531 174.700 -0.032 0.000 1.096 15 T CA 0.461 62.543 62.100 -0.030 0.000 1.012 15 T CB -0.158 68.697 68.868 -0.021 0.000 0.977 15 T HN 0.251 nan 8.240 nan 0.000 0.527 16 S N 2.056 117.730 115.700 -0.043 0.000 2.708 16 S HA 0.421 4.890 4.470 -0.001 0.000 0.141 16 S C -3.104 171.456 174.600 -0.066 0.000 1.349 16 S CA -0.975 57.200 58.200 -0.043 0.000 1.206 16 S CB 0.256 63.439 63.200 -0.029 0.000 1.603 16 S HN 0.123 nan 8.310 nan 0.000 0.415 17 P HA 0.214 nan 4.420 nan 0.000 0.267 17 P C 0.966 178.155 177.300 -0.185 0.000 1.200 17 P CA 0.028 63.015 63.100 -0.187 0.000 0.772 17 P CB 0.538 32.076 31.700 -0.270 0.000 0.855 18 A N 2.798 125.487 122.820 -0.218 0.000 1.997 18 A HA -0.088 4.232 4.320 -0.001 0.000 0.221 18 A C 0.663 178.278 177.584 0.052 0.000 1.172 18 A CA 1.731 53.728 52.037 -0.066 0.000 0.645 18 A CB -1.280 17.740 19.000 0.033 0.000 0.813 18 A HN 0.641 nan 8.150 nan 0.000 0.454 19 F N -4.158 115.791 119.950 -0.002 0.000 2.654 19 F HA 0.745 5.272 4.527 -0.001 0.000 0.308 19 F C -3.224 172.616 175.800 0.067 0.000 1.108 19 F CA -3.161 54.844 58.000 0.009 0.000 0.957 19 F CB 0.849 39.833 39.000 -0.027 0.000 1.309 19 F HN -0.194 nan 8.300 nan 0.000 0.446 20 P HA 0.391 nan 4.420 nan 0.000 0.281 20 P C -0.981 176.552 177.300 0.388 0.000 1.281 20 P CA -0.605 62.635 63.100 0.233 0.000 0.811 20 P CB 1.151 32.963 31.700 0.187 0.000 1.154 21 R N -0.529 120.088 120.500 0.196 0.000 2.641 21 R HA 0.430 4.770 4.340 -0.001 0.000 0.269 21 R C 1.097 177.322 176.300 -0.125 0.000 1.074 21 R CA -0.112 56.065 56.100 0.128 0.000 1.133 21 R CB 0.032 30.362 30.300 0.050 0.000 1.029 21 R HN 0.604 nan 8.270 nan 0.000 0.488 22 G N 1.955 110.516 108.800 -0.398 0.000 2.535 22 G HA2 0.278 4.238 3.960 -0.001 0.000 0.282 22 G HA3 0.278 4.238 3.960 -0.001 0.000 0.282 22 G C -1.900 172.767 174.900 -0.388 0.000 1.350 22 G CA -0.804 43.739 45.100 -0.929 0.000 1.039 22 G HN 0.443 nan 8.290 nan 0.000 0.509 23 P HA 0.230 nan 4.420 nan 0.000 0.274 23 P C -1.584 175.453 177.300 -0.439 0.000 1.231 23 P CA -0.128 62.773 63.100 -0.332 0.000 0.790 23 P CB 0.515 32.159 31.700 -0.094 0.000 0.951 24 Y N 0.302 120.669 120.300 0.111 0.000 2.434 24 Y HA 0.315 4.864 4.550 -0.001 0.000 0.341 24 Y C 1.085 177.076 175.900 0.152 0.000 0.965 24 Y CA -0.559 57.590 58.100 0.080 0.000 1.205 24 Y CB 1.105 39.626 38.460 0.103 0.000 1.121 24 Y HN 0.047 nan 8.280 nan 0.000 0.507 25 K N 4.246 124.734 120.400 0.147 0.000 2.273 25 K HA 0.237 4.557 4.320 -0.001 0.000 0.287 25 K C -1.240 175.438 176.600 0.129 0.000 1.089 25 K CA -0.439 55.955 56.287 0.178 0.000 0.909 25 K CB 0.316 32.876 32.500 0.100 0.000 1.123 25 K HN 0.471 nan 8.250 nan 0.000 0.473 26 F N 2.924 122.952 119.950 0.129 0.000 2.439 26 F HA 0.070 4.597 4.527 -0.001 0.000 0.356 26 F C 0.775 176.665 175.800 0.149 0.000 1.161 26 F CA -0.510 57.551 58.000 0.101 0.000 1.151 26 F CB -0.070 38.952 39.000 0.036 0.000 1.222 26 F HN 0.465 nan 8.300 nan 0.000 0.558 27 H N 4.186 123.343 119.070 0.146 0.000 2.517 27 H HA 0.292 4.848 4.556 -0.001 0.000 0.317 27 H C 0.364 175.790 175.328 0.164 0.000 1.080 27 H CA -0.755 55.381 56.048 0.146 0.000 1.301 27 H CB 0.415 30.232 29.762 0.092 0.000 1.425 27 H HN 0.491 nan 8.280 nan 0.000 0.471 28 N N 2.737 121.276 118.700 -0.268 0.000 2.725 28 N HA -0.257 4.482 4.740 -0.001 0.000 0.251 28 N C -0.438 175.133 175.510 0.102 0.000 1.031 28 N CA 0.592 53.573 53.050 -0.116 0.000 0.720 28 N CB -0.815 37.495 38.487 -0.293 0.000 0.930 28 N HN 0.713 nan 8.380 nan 0.000 0.543 29 R N 1.157 121.707 120.500 0.083 0.000 2.449 29 R HA 0.091 4.431 4.340 -0.001 0.000 0.296 29 R C 0.062 176.337 176.300 -0.042 0.000 1.047 29 R CA 0.231 56.308 56.100 -0.037 0.000 1.018 29 R CB 0.482 30.731 30.300 -0.084 0.000 0.962 29 R HN 0.253 nan 8.270 nan 0.000 0.428 30 E N 4.514 124.654 120.200 -0.101 0.000 2.129 30 E HA 0.148 4.497 4.350 -0.001 0.000 0.268 30 E C -1.476 175.117 176.600 -0.012 0.000 0.900 30 E CA -0.628 55.810 56.400 0.063 0.000 0.755 30 E CB 0.674 30.517 29.700 0.238 0.000 1.117 30 E HN 0.497 nan 8.360 nan 0.000 0.410 31 Y N 3.245 123.634 120.300 0.148 0.000 2.323 31 Y HA 0.352 4.901 4.550 -0.001 0.000 0.331 31 Y C -0.362 175.732 175.900 0.325 0.000 1.092 31 Y CA -0.811 57.384 58.100 0.158 0.000 1.150 31 Y CB 1.020 39.537 38.460 0.094 0.000 1.200 31 Y HN 0.459 nan 8.280 nan 0.000 0.472 32 F N 5.144 125.229 119.950 0.225 0.000 2.532 32 F HA 0.447 4.974 4.527 -0.001 0.000 0.365 32 F C -1.335 174.543 175.800 0.129 0.000 1.112 32 F CA -1.796 56.300 58.000 0.161 0.000 1.082 32 F CB 0.209 39.247 39.000 0.063 0.000 1.319 32 F HN 0.501 nan 8.300 nan 0.000 0.457 33 N N 7.136 126.135 118.700 0.498 0.000 2.430 33 N HA 0.521 5.261 4.740 -0.001 0.000 0.292 33 N C -0.822 174.864 175.510 0.293 0.000 1.051 33 N CA -0.287 52.919 53.050 0.259 0.000 0.917 33 N CB 2.543 41.130 38.487 0.167 0.000 1.164 33 N HN 0.496 nan 8.380 nan 0.000 0.484 34 I N 1.430 122.142 120.570 0.236 0.000 2.476 34 I HA 0.152 4.321 4.170 -0.001 0.000 0.281 34 I C 0.057 176.331 176.117 0.262 0.000 1.040 34 I CA -1.104 60.353 61.300 0.262 0.000 1.094 34 I CB 1.841 39.992 38.000 0.252 0.000 1.219 34 I HN 0.162 nan 8.210 nan 0.000 0.450 35 V N 6.795 126.817 119.914 0.179 0.000 2.509 35 V HA 0.618 4.737 4.120 -0.001 0.000 0.284 35 V C -0.963 175.233 176.094 0.170 0.000 1.047 35 V CA 0.121 62.486 62.300 0.109 0.000 0.952 35 V CB 1.107 32.954 31.823 0.040 0.000 0.988 35 V HN 0.663 nan 8.190 nan 0.000 0.469 36 Y N 2.485 122.814 120.300 0.049 0.000 2.615 36 Y HA 0.735 5.285 4.550 -0.001 0.000 0.341 36 Y C -0.505 175.409 175.900 0.022 0.000 1.089 36 Y CA -1.601 56.516 58.100 0.028 0.000 1.049 36 Y CB 1.456 39.922 38.460 0.010 0.000 1.296 36 Y HN 0.798 nan 8.280 nan 0.000 0.470 37 R N 1.488 122.130 120.500 0.236 0.000 2.349 37 R HA 0.608 4.947 4.340 -0.001 0.000 0.299 37 R C -0.750 175.685 176.300 0.225 0.000 1.027 37 R CA -0.125 56.054 56.100 0.132 0.000 0.958 37 R CB 1.384 31.738 30.300 0.091 0.000 1.047 37 R HN 1.017 nan 8.270 nan 0.000 0.468 38 T N 0.955 115.581 114.554 0.120 0.000 2.693 38 T HA 0.240 4.589 4.350 -0.001 0.000 0.278 38 T C -1.282 173.458 174.700 0.066 0.000 0.994 38 T CA -0.815 61.370 62.100 0.141 0.000 1.033 38 T CB 0.917 69.887 68.868 0.169 0.000 1.342 38 T HN 0.533 nan 8.240 nan 0.000 0.538 39 D N 2.243 122.678 120.400 0.059 0.000 2.425 39 D HA 0.140 4.779 4.640 -0.001 0.000 0.247 39 D C 0.872 177.183 176.300 0.017 0.000 1.147 39 D CA -0.043 53.977 54.000 0.033 0.000 0.879 39 D CB 0.961 41.780 40.800 0.031 0.000 1.179 39 D HN 0.437 nan 8.370 nan 0.000 0.456 40 M N 2.189 121.793 119.600 0.007 0.000 2.175 40 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 40 M C 0.929 177.224 176.300 -0.008 0.000 1.063 40 M CA 1.571 56.868 55.300 -0.005 0.000 1.119 40 M CB -0.035 32.562 32.600 -0.007 0.000 1.377 40 M HN 0.184 nan 8.290 nan 0.000 0.415 41 D N 0.330 120.729 120.400 -0.001 0.000 2.117 41 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 41 D C 2.002 178.302 176.300 -0.000 0.000 0.987 41 D CA 1.846 55.846 54.000 -0.001 0.000 0.829 41 D CB -0.473 40.330 40.800 0.004 0.000 0.961 41 D HN 0.506 nan 8.370 nan 0.000 0.460 42 A N 0.978 123.803 122.820 0.008 0.000 1.877 42 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 42 A C 2.373 179.953 177.584 -0.005 0.000 1.186 42 A CA 0.768 52.813 52.037 0.014 0.000 0.620 42 A CB -0.819 18.201 19.000 0.033 0.000 0.822 42 A HN 0.200 nan 8.150 nan 0.000 0.443 43 L N -1.209 120.003 121.223 -0.018 0.000 2.012 43 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 43 L C 2.829 179.663 176.870 -0.060 0.000 1.073 43 L CA 2.132 56.942 54.840 -0.050 0.000 0.748 43 L CB -0.450 41.582 42.059 -0.045 0.000 0.891 43 L HN 0.461 nan 8.230 nan 0.000 0.431 44 R N 0.435 120.910 120.500 -0.043 0.000 2.112 44 R HA -0.243 4.097 4.340 -0.001 0.000 0.242 44 R C 2.273 178.544 176.300 -0.048 0.000 1.137 44 R CA 2.048 58.121 56.100 -0.046 0.000 0.944 44 R CB -0.127 30.155 30.300 -0.030 0.000 0.857 44 R HN 0.265 nan 8.270 nan 0.000 0.435 45 K N -0.860 119.522 120.400 -0.030 0.000 2.063 45 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 45 K C 1.986 178.572 176.600 -0.024 0.000 1.048 45 K CA 1.655 57.931 56.287 -0.017 0.000 0.928 45 K CB -0.141 32.361 32.500 0.004 0.000 0.713 45 K HN 0.053 nan 8.250 nan 0.000 0.442 46 V N 1.145 121.032 119.914 -0.044 0.000 2.488 46 V HA -0.080 4.040 4.120 -0.001 0.000 0.246 46 V C 0.891 176.923 176.094 -0.104 0.000 1.046 46 V CA 0.790 63.053 62.300 -0.061 0.000 1.053 46 V CB 0.151 31.855 31.823 -0.200 0.000 0.679 46 V HN 0.021 nan 8.190 nan 0.000 0.458 47 V N 3.764 123.578 119.914 -0.167 0.000 2.455 47 V HA 0.217 4.337 4.120 -0.001 0.000 0.273 47 V C -1.899 174.032 176.094 -0.272 0.000 1.045 47 V CA -1.308 60.807 62.300 -0.307 0.000 0.976 47 V CB 0.747 32.432 31.823 -0.229 0.000 0.993 47 V HN 0.391 nan 8.190 nan 0.000 0.475 48 P HA 0.312 nan 4.420 nan 0.000 0.284 48 P C -0.302 176.910 177.300 -0.147 0.000 1.253 48 P CA -0.646 62.338 63.100 -0.193 0.000 0.800 48 P CB 0.886 32.483 31.700 -0.173 0.000 0.961 49 E N 3.259 123.423 120.200 -0.060 0.000 2.415 49 E HA 0.016 4.366 4.350 -0.001 0.000 0.262 49 E C -1.510 174.997 176.600 -0.155 0.000 1.038 49 E CA -1.149 55.196 56.400 -0.092 0.000 0.921 49 E CB 0.147 29.816 29.700 -0.051 0.000 0.950 49 E HN 0.407 nan 8.360 nan 0.000 0.438 50 P HA 0.107 nan 4.420 nan 0.000 0.261 50 P C -0.267 176.930 177.300 -0.173 0.000 1.352 50 P CA 0.069 62.995 63.100 -0.291 0.000 0.891 50 P CB 0.210 31.648 31.700 -0.436 0.000 1.383 51 L N 0.556 121.685 121.223 -0.158 0.000 2.485 51 L HA 0.121 4.460 4.340 -0.001 0.000 0.275 51 L C 0.955 177.747 176.870 -0.129 0.000 1.207 51 L CA 0.442 55.196 54.840 -0.143 0.000 0.855 51 L CB 0.151 42.085 42.059 -0.210 0.000 1.114 51 L HN -0.074 nan 8.230 nan 0.000 0.485 52 E N 3.825 123.967 120.200 -0.096 0.000 2.171 52 E HA 0.469 4.818 4.350 -0.001 0.000 0.271 52 E C -0.660 175.909 176.600 -0.051 0.000 0.916 52 E CA -0.619 55.734 56.400 -0.079 0.000 0.774 52 E CB 2.550 32.203 29.700 -0.078 0.000 1.128 52 E HN 0.393 nan 8.360 nan 0.000 0.403 53 I N 2.279 122.819 120.570 -0.051 0.000 2.365 53 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 53 I C 1.085 177.185 176.117 -0.029 0.000 1.004 53 I CA -0.272 61.007 61.300 -0.035 0.000 1.311 53 I CB 0.875 38.850 38.000 -0.042 0.000 1.401 53 I HN 0.437 nan 8.210 nan 0.000 0.491 54 D N 4.381 124.770 120.400 -0.018 0.000 2.373 54 D HA 0.071 4.710 4.640 -0.001 0.000 0.265 54 D C 0.374 176.665 176.300 -0.015 0.000 1.316 54 D CA 0.544 54.535 54.000 -0.016 0.000 1.005 54 D CB 0.362 41.157 40.800 -0.009 0.000 0.936 54 D HN 0.466 nan 8.370 nan 0.000 0.299 55 E N 0.904 121.097 120.200 -0.012 0.000 2.349 55 E HA 0.221 4.570 4.350 -0.001 0.000 0.265 55 E C -1.952 174.636 176.600 -0.019 0.000 1.064 55 E CA -1.565 54.828 56.400 -0.012 0.000 0.886 55 E CB 0.709 30.404 29.700 -0.008 0.000 1.036 55 E HN 0.289 nan 8.360 nan 0.000 0.413 56 P HA 0.147 nan 4.420 nan 0.000 0.237 56 P C -0.762 176.509 177.300 -0.048 0.000 1.788 56 P CA 0.295 63.379 63.100 -0.027 0.000 1.061 56 P CB -0.198 31.496 31.700 -0.010 0.000 1.967 57 L N 1.931 123.111 121.223 -0.071 0.000 2.334 57 L HA 0.624 4.964 4.340 -0.001 0.000 0.273 57 L C 0.063 176.810 176.870 -0.205 0.000 1.013 57 L CA -1.236 53.529 54.840 -0.125 0.000 0.816 57 L CB 2.351 44.366 42.059 -0.074 0.000 1.278 57 L HN -0.098 nan 8.230 nan 0.000 0.431 58 V N 2.068 121.731 119.914 -0.418 0.000 2.588 58 V HA 0.412 4.531 4.120 -0.001 0.000 0.304 58 V C -0.252 175.617 176.094 -0.375 0.000 1.042 58 V CA -0.677 61.346 62.300 -0.461 0.000 0.877 58 V CB 2.048 33.430 31.823 -0.736 0.000 0.996 58 V HN 0.683 nan 8.190 nan 0.000 0.425 59 R N 3.921 124.347 120.500 -0.122 0.000 2.230 59 R HA 0.365 4.704 4.340 -0.001 0.000 0.337 59 R C -0.884 175.469 176.300 0.088 0.000 1.063 59 R CA -0.453 55.645 56.100 -0.004 0.000 0.935 59 R CB 0.412 30.712 30.300 -0.001 0.000 1.121 59 R HN 0.654 nan 8.270 nan 0.000 0.486 60 F N 3.445 123.435 119.950 0.067 0.000 2.443 60 F HA 0.185 4.711 4.527 -0.001 0.000 0.353 60 F C -0.462 175.350 175.800 0.020 0.000 1.101 60 F CA 0.314 58.368 58.000 0.090 0.000 1.226 60 F CB 0.811 39.902 39.000 0.151 0.000 1.140 60 F HN 0.498 nan 8.300 nan 0.000 0.557 61 E N 6.615 126.264 120.200 -0.918 0.000 2.293 61 E HA 0.457 4.806 4.350 -0.001 0.000 0.270 61 E C -1.416 174.651 176.600 -0.888 0.000 0.879 61 E CA -0.972 55.046 56.400 -0.637 0.000 0.756 61 E CB 2.979 32.532 29.700 -0.244 0.000 1.208 61 E HN 0.675 nan 8.360 nan 0.000 0.428 62 I N 2.430 122.713 120.570 -0.478 0.000 2.447 62 I HA 0.425 4.594 4.170 -0.001 0.000 0.287 62 I C -1.613 174.460 176.117 -0.074 0.000 1.023 62 I CA -0.733 60.422 61.300 -0.242 0.000 1.083 62 I CB 0.965 38.894 38.000 -0.119 0.000 1.245 62 I HN 0.545 nan 8.210 nan 0.000 0.434 63 M N 7.155 126.678 119.600 -0.128 0.000 2.227 63 M HA 0.617 5.096 4.480 -0.001 0.000 0.335 63 M C -0.481 175.684 176.300 -0.224 0.000 1.053 63 M CA -0.200 54.972 55.300 -0.214 0.000 0.973 63 M CB 1.983 34.394 32.600 -0.315 0.000 1.623 63 M HN 0.658 nan 8.290 nan 0.000 0.434 64 A N 4.270 126.933 122.820 -0.262 0.000 2.249 64 A HA 0.707 5.026 4.320 -0.001 0.000 0.314 64 A C -0.679 176.552 177.584 -0.588 0.000 1.290 64 A CA -0.596 51.193 52.037 -0.414 0.000 0.893 64 A CB 0.141 18.878 19.000 -0.438 0.000 1.165 64 A HN 0.784 nan 8.150 nan 0.000 0.530 65 M N 3.048 122.290 119.600 -0.596 0.000 2.852 65 M HA 0.258 4.737 4.480 -0.001 0.000 0.321 65 M C 0.603 176.676 176.300 -0.379 0.000 1.337 65 M CA 0.062 55.041 55.300 -0.535 0.000 1.406 65 M CB -0.563 31.466 32.600 -0.951 0.000 1.152 65 M HN 0.844 nan 8.290 nan 0.000 0.508 66 H N -0.794 118.207 119.070 -0.115 0.000 2.421 66 H HA -0.022 4.534 4.556 -0.001 0.000 0.298 66 H C 0.249 175.567 175.328 -0.017 0.000 1.087 66 H CA 1.075 57.093 56.048 -0.051 0.000 1.330 66 H CB 0.375 30.116 29.762 -0.036 0.000 1.388 66 H HN 0.468 nan 8.280 nan 0.000 0.526 67 D N -0.160 120.293 120.400 0.089 0.000 2.584 67 D HA 0.066 4.706 4.640 -0.001 0.000 0.238 67 D C -1.124 175.190 176.300 0.025 0.000 1.302 67 D CA -0.354 53.706 54.000 0.099 0.000 0.884 67 D CB 0.260 41.193 40.800 0.220 0.000 1.456 67 D HN -0.096 nan 8.370 nan 0.000 0.528 68 T N 1.351 115.856 114.554 -0.081 0.000 2.770 68 T HA 0.310 4.660 4.350 -0.001 0.000 0.297 68 T C 0.200 174.825 174.700 -0.125 0.000 0.997 68 T CA -0.480 61.462 62.100 -0.264 0.000 0.949 68 T CB 0.990 69.527 68.868 -0.552 0.000 0.941 68 T HN 0.295 nan 8.240 nan 0.000 0.457 69 S N 3.072 118.725 115.700 -0.079 0.000 2.626 69 S HA 0.304 4.773 4.470 -0.001 0.000 0.303 69 S C 1.709 176.358 174.600 0.082 0.000 1.256 69 S CA 0.892 59.094 58.200 0.004 0.000 1.069 69 S CB -0.542 62.664 63.200 0.010 0.000 0.807 69 S HN 1.270 nan 8.310 nan 0.000 0.500 70 G N 3.606 112.461 108.800 0.092 0.000 2.304 70 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.252 70 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.252 70 G C 0.593 175.561 174.900 0.114 0.000 1.014 70 G CA 0.582 45.779 45.100 0.162 0.000 0.619 70 G HN 0.766 nan 8.290 nan 0.000 0.525 71 L N -0.572 120.675 121.223 0.039 0.000 2.526 71 L HA 0.595 4.935 4.340 -0.001 0.000 0.210 71 L C 1.698 178.562 176.870 -0.010 0.000 1.048 71 L CA 0.845 55.658 54.840 -0.045 0.000 0.852 71 L CB 0.120 42.095 42.059 -0.141 0.000 1.128 71 L HN 1.230 nan 8.230 nan 0.000 0.482 72 G N -0.534 108.303 108.800 0.061 0.000 2.297 72 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.209 72 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.209 72 G C -1.293 173.715 174.900 0.180 0.000 1.267 72 G CA -0.471 44.689 45.100 0.100 0.000 1.127 72 G HN 0.033 nan 8.290 nan 0.000 0.498 73 C N 1.089 120.498 119.300 0.182 0.000 2.319 73 C HA 0.912 5.371 4.460 -0.001 0.000 0.323 73 C C -0.254 174.868 174.990 0.220 0.000 1.277 73 C CA 0.009 59.109 59.018 0.138 0.000 1.517 73 C CB -0.987 26.810 27.740 0.095 0.000 2.206 73 C HN 1.162 nan 8.230 nan 0.000 0.486 74 Y N 0.027 120.305 120.300 -0.036 0.000 2.750 74 Y HA 0.779 5.329 4.550 -0.001 0.000 0.335 74 Y C -0.738 175.131 175.900 -0.052 0.000 1.252 74 Y CA -0.874 57.208 58.100 -0.031 0.000 1.064 74 Y CB 0.819 39.257 38.460 -0.037 0.000 1.321 74 Y HN 0.362 nan 8.280 nan 0.000 0.451 75 T N 1.503 116.096 114.554 0.064 0.000 2.893 75 T HA 0.566 4.916 4.350 -0.001 0.000 0.293 75 T C -1.439 173.300 174.700 0.064 0.000 1.027 75 T CA -0.728 61.349 62.100 -0.039 0.000 0.988 75 T CB 1.925 70.806 68.868 0.021 0.000 1.043 75 T HN 0.824 nan 8.240 nan 0.000 0.461 76 E N 0.590 120.781 120.200 -0.015 0.000 2.314 76 E HA 0.716 5.066 4.350 -0.001 0.000 0.272 76 E C -1.232 175.346 176.600 -0.036 0.000 0.884 76 E CA -0.762 55.648 56.400 0.017 0.000 0.753 76 E CB 2.101 31.818 29.700 0.028 0.000 1.213 76 E HN 0.455 nan 8.360 nan 0.000 0.432 77 S N 1.922 117.623 115.700 0.002 0.000 2.541 77 S HA 0.937 5.407 4.470 -0.001 0.000 0.280 77 S C -0.569 174.034 174.600 0.005 0.000 1.112 77 S CA 0.164 58.319 58.200 -0.075 0.000 0.925 77 S CB 1.223 64.425 63.200 0.003 0.000 1.067 77 S HN 1.124 nan 8.310 nan 0.000 0.479 78 G N 2.083 110.782 108.800 -0.168 0.000 2.428 78 G HA2 0.465 4.424 3.960 -0.001 0.000 0.305 78 G HA3 0.465 4.424 3.960 -0.001 0.000 0.305 78 G C -2.215 172.670 174.900 -0.025 0.000 1.260 78 G CA -0.606 44.501 45.100 0.012 0.000 0.853 78 G HN 0.675 nan 8.290 nan 0.000 0.480 79 Q N -0.448 119.394 119.800 0.071 0.000 2.304 79 Q HA 0.655 4.994 4.340 -0.001 0.000 0.270 79 Q C -0.495 175.542 176.000 0.062 0.000 1.035 79 Q CA -0.687 55.194 55.803 0.130 0.000 0.781 79 Q CB 2.398 31.309 28.738 0.289 0.000 1.261 79 Q HN 0.887 nan 8.270 nan 0.000 0.444 80 A N 3.150 125.984 122.820 0.023 0.000 2.325 80 A HA 0.794 5.114 4.320 -0.001 0.000 0.333 80 A C -0.724 176.871 177.584 0.019 0.000 1.155 80 A CA -0.573 51.461 52.037 -0.006 0.000 0.814 80 A CB 0.691 19.677 19.000 -0.023 0.000 1.206 80 A HN 0.755 nan 8.150 nan 0.000 0.482 81 I N 2.405 123.009 120.570 0.057 0.000 2.411 81 I HA 0.293 4.463 4.170 -0.001 0.000 0.284 81 I C -2.472 173.703 176.117 0.097 0.000 1.012 81 I CA -2.167 59.176 61.300 0.073 0.000 1.119 81 I CB 2.280 40.357 38.000 0.128 0.000 1.261 81 I HN 0.354 nan 8.210 nan 0.000 0.448 82 P HA 0.027 nan 4.420 nan 0.000 0.262 82 P C -0.459 176.885 177.300 0.074 0.000 1.199 82 P CA 0.180 63.311 63.100 0.052 0.000 0.763 82 P CB 0.442 32.150 31.700 0.014 0.000 0.790 83 V N 0.729 120.721 119.914 0.129 0.000 3.076 83 V HA 0.920 5.039 4.120 -0.001 0.000 0.311 83 V C -0.590 175.594 176.094 0.150 0.000 1.346 83 V CA -1.053 61.318 62.300 0.119 0.000 1.056 83 V CB 1.933 33.831 31.823 0.124 0.000 1.093 83 V HN 0.480 nan 8.190 nan 0.000 0.468 84 S N -0.105 115.648 115.700 0.088 0.000 2.540 84 S HA 0.810 5.279 4.470 -0.001 0.000 0.275 84 S C -1.471 173.117 174.600 -0.019 0.000 1.123 84 S CA -0.418 57.833 58.200 0.085 0.000 0.907 84 S CB 1.908 65.127 63.200 0.031 0.000 1.081 84 S HN 1.624 nan 8.310 nan 0.000 0.476 85 F N 3.152 122.951 119.950 -0.253 0.000 2.477 85 F HA 0.526 5.053 4.527 -0.001 0.000 0.335 85 F C 0.080 175.778 175.800 -0.170 0.000 1.130 85 F CA -0.512 57.269 58.000 -0.366 0.000 0.948 85 F CB 0.968 39.526 39.000 -0.737 0.000 1.154 85 F HN 0.800 nan 8.300 nan 0.000 0.439 86 N N 4.143 122.433 118.700 -0.683 0.000 2.727 86 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 86 N C 1.002 176.386 175.510 -0.210 0.000 1.048 86 N CA 1.504 54.261 53.050 -0.489 0.000 0.714 86 N CB -1.328 36.809 38.487 -0.584 0.000 0.959 86 N HN 1.358 nan 8.380 nan 0.000 0.544 87 G N -3.140 105.576 108.800 -0.140 0.000 2.179 87 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.260 87 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.260 87 G C 0.016 174.916 174.900 0.001 0.000 0.977 87 G CA 0.326 45.390 45.100 -0.061 0.000 0.641 87 G HN 0.584 nan 8.290 nan 0.000 0.533 88 V N 1.611 121.552 119.914 0.045 0.000 2.385 88 V HA 0.364 4.484 4.120 -0.001 0.000 0.269 88 V C 0.756 176.975 176.094 0.208 0.000 1.043 88 V CA -0.596 61.781 62.300 0.129 0.000 0.906 88 V CB 1.330 33.269 31.823 0.193 0.000 0.995 88 V HN 0.310 nan 8.190 nan 0.000 0.467 89 K N 3.608 124.095 120.400 0.144 0.000 2.379 89 K HA 0.568 4.887 4.320 -0.001 0.000 0.284 89 K C 0.509 177.208 176.600 0.165 0.000 1.044 89 K CA 0.199 56.575 56.287 0.149 0.000 0.974 89 K CB 1.093 33.636 32.500 0.072 0.000 0.962 89 K HN 0.945 nan 8.250 nan 0.000 0.474 90 G N 1.802 110.747 108.800 0.241 0.000 2.721 90 G HA2 0.221 4.180 3.960 -0.001 0.000 0.296 90 G HA3 0.221 4.180 3.960 -0.001 0.000 0.296 90 G C -1.583 173.359 174.900 0.070 0.000 1.383 90 G CA -0.626 44.481 45.100 0.012 0.000 0.788 90 G HN 0.417 nan 8.290 nan 0.000 0.500 91 D N -0.122 120.242 120.400 -0.059 0.000 2.198 91 D HA 0.363 5.002 4.640 -0.001 0.000 0.245 91 D C -0.936 175.432 176.300 0.114 0.000 1.079 91 D CA -0.023 53.997 54.000 0.032 0.000 0.854 91 D CB 1.813 42.594 40.800 -0.032 0.000 1.148 91 D HN 0.276 nan 8.370 nan 0.000 0.456 92 Y N 2.777 123.137 120.300 0.100 0.000 2.359 92 Y HA 0.271 4.821 4.550 -0.001 0.000 0.334 92 Y C -0.511 175.427 175.900 0.063 0.000 1.058 92 Y CA -0.586 57.580 58.100 0.110 0.000 1.244 92 Y CB 0.479 38.998 38.460 0.098 0.000 1.187 92 Y HN 0.243 nan 8.280 nan 0.000 0.510 93 L N 7.897 128.758 121.223 -0.603 0.000 2.363 93 L HA 0.105 4.444 4.340 -0.001 0.000 0.286 93 L C 0.634 176.989 176.870 -0.858 0.000 1.106 93 L CA -0.157 54.356 54.840 -0.545 0.000 0.859 93 L CB 0.154 42.033 42.059 -0.300 0.000 1.223 93 L HN 0.832 nan 8.230 nan 0.000 0.446 94 H N 5.423 124.091 119.070 -0.669 0.000 2.320 94 H HA 0.204 4.760 4.556 -0.001 0.000 0.309 94 H C 0.105 175.321 175.328 -0.187 0.000 1.057 94 H CA 1.012 56.813 56.048 -0.412 0.000 1.374 94 H CB 0.509 30.209 29.762 -0.104 0.000 1.421 94 H HN 0.529 nan 8.280 nan 0.000 0.532 95 M N -0.365 119.060 119.600 -0.293 0.000 2.365 95 M HA 0.460 4.940 4.480 -0.001 0.000 0.287 95 M C -1.768 174.374 176.300 -0.264 0.000 1.154 95 M CA -0.782 54.309 55.300 -0.348 0.000 0.941 95 M CB 3.191 35.572 32.600 -0.365 0.000 1.704 95 M HN -0.127 nan 8.290 nan 0.000 0.479 96 M N 2.664 122.001 119.600 -0.438 0.000 2.457 96 M HA 0.586 5.066 4.480 -0.001 0.000 0.300 96 M C -1.929 174.024 176.300 -0.578 0.000 1.141 96 M CA -0.413 54.699 55.300 -0.313 0.000 0.901 96 M CB 2.216 34.717 32.600 -0.164 0.000 1.687 96 M HN 0.850 nan 8.290 nan 0.000 0.449 97 Y N 2.149 122.425 120.300 -0.040 0.000 2.406 97 Y HA 0.760 5.309 4.550 -0.001 0.000 0.340 97 Y C -0.668 175.199 175.900 -0.054 0.000 0.975 97 Y CA -0.751 57.331 58.100 -0.031 0.000 1.056 97 Y CB 1.992 40.462 38.460 0.016 0.000 1.210 97 Y HN 0.551 nan 8.280 nan 0.000 0.448 98 L N 1.360 122.595 121.223 0.020 0.000 2.341 98 L HA 0.483 4.822 4.340 -0.001 0.000 0.254 98 L C -0.090 176.719 176.870 -0.102 0.000 1.040 98 L CA -0.391 54.441 54.840 -0.013 0.000 0.837 98 L CB 2.002 44.028 42.059 -0.055 0.000 1.425 98 L HN 0.528 nan 8.230 nan 0.000 0.414 99 D N -0.288 120.098 120.400 -0.022 0.000 2.469 99 D HA 0.158 4.798 4.640 -0.001 0.000 0.213 99 D C -0.654 175.630 176.300 -0.027 0.000 1.135 99 D CA 0.442 54.443 54.000 0.001 0.000 0.834 99 D CB 0.493 41.383 40.800 0.150 0.000 1.009 99 D HN 0.335 nan 8.370 nan 0.000 0.507 100 N N 0.688 119.290 118.700 -0.164 0.000 2.478 100 N HA 0.002 4.741 4.740 -0.001 0.000 0.291 100 N C 0.414 175.762 175.510 -0.270 0.000 1.090 100 N CA -0.076 52.815 53.050 -0.264 0.000 0.911 100 N CB 1.993 40.121 38.487 -0.599 0.000 1.546 100 N HN -0.263 nan 8.380 nan 0.000 0.500 101 E N 4.502 124.606 120.200 -0.160 0.000 2.046 101 E HA 0.128 4.478 4.350 -0.001 0.000 0.190 101 E C -1.199 175.334 176.600 -0.111 0.000 0.982 101 E CA 1.358 57.690 56.400 -0.113 0.000 0.800 101 E CB -0.735 28.933 29.700 -0.053 0.000 0.756 101 E HN 0.498 nan 8.360 nan 0.000 0.449 102 P HA -0.208 nan 4.420 nan 0.000 0.216 102 P C 0.978 178.165 177.300 -0.188 0.000 1.154 102 P CA 2.424 65.487 63.100 -0.060 0.000 0.865 102 P CB -0.215 31.449 31.700 -0.060 0.000 0.789 103 A N -1.294 121.310 122.820 -0.361 0.000 1.969 103 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 103 A C 2.178 179.557 177.584 -0.341 0.000 1.169 103 A CA 1.269 53.022 52.037 -0.473 0.000 0.635 103 A CB -1.456 16.970 19.000 -0.956 0.000 0.810 103 A HN 0.131 nan 8.150 nan 0.000 0.445 104 I N -0.404 120.009 120.570 -0.262 0.000 2.233 104 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 104 I C 2.994 179.022 176.117 -0.149 0.000 1.093 104 I CA 0.970 62.161 61.300 -0.180 0.000 1.380 104 I CB -0.405 37.516 38.000 -0.132 0.000 1.067 104 I HN 0.332 nan 8.210 nan 0.000 0.413 105 A N 0.323 123.083 122.820 -0.101 0.000 1.865 105 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 105 A C 2.528 179.943 177.584 -0.281 0.000 1.191 105 A CA 2.078 54.104 52.037 -0.019 0.000 0.623 105 A CB -1.197 17.936 19.000 0.222 0.000 0.826 105 A HN 0.270 nan 8.150 nan 0.000 0.444 106 V N 0.036 119.587 119.914 -0.605 0.000 2.407 106 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 106 V C 2.452 178.209 176.094 -0.562 0.000 1.055 106 V CA 2.523 64.128 62.300 -1.158 0.000 1.049 106 V CB -0.895 30.295 31.823 -1.055 0.000 0.662 106 V HN 0.583 nan 8.190 nan 0.000 0.455 107 G N -0.830 107.769 108.800 -0.336 0.000 2.408 107 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 107 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 107 G C 1.717 176.649 174.900 0.054 0.000 1.150 107 G CA 0.601 45.650 45.100 -0.086 0.000 0.776 107 G HN 0.495 nan 8.290 nan 0.000 0.542 108 R N -0.062 120.406 120.500 -0.053 0.000 2.161 108 R HA 0.102 4.441 4.340 -0.001 0.000 0.213 108 R C 2.136 178.424 176.300 -0.021 0.000 1.055 108 R CA 1.117 57.204 56.100 -0.022 0.000 0.996 108 R CB 0.078 30.361 30.300 -0.028 0.000 0.901 108 R HN 0.428 nan 8.270 nan 0.000 0.456 109 E N -0.369 119.796 120.200 -0.059 0.000 2.399 109 E HA 0.080 4.429 4.350 -0.001 0.000 0.205 109 E C 1.640 178.248 176.600 0.014 0.000 0.906 109 E CA -0.023 56.386 56.400 0.016 0.000 0.998 109 E CB 0.432 30.222 29.700 0.150 0.000 1.002 109 E HN 0.096 nan 8.360 nan 0.000 0.501 110 L N 0.190 121.345 121.223 -0.113 0.000 2.298 110 L HA 0.175 4.515 4.340 -0.001 0.000 0.209 110 L C 1.252 178.129 176.870 0.012 0.000 1.084 110 L CA 0.643 55.463 54.840 -0.034 0.000 0.816 110 L CB 0.682 42.670 42.059 -0.119 0.000 0.967 110 L HN 0.046 nan 8.230 nan 0.000 0.460 111 S N -1.346 114.360 115.700 0.009 0.000 3.206 111 S HA 0.682 5.151 4.470 -0.001 0.000 0.261 111 S C -0.034 174.548 174.600 -0.030 0.000 1.020 111 S CA 0.184 58.393 58.200 0.015 0.000 1.078 111 S CB 1.592 64.855 63.200 0.104 0.000 1.301 111 S HN 0.161 nan 8.310 nan 0.000 0.677 112 A N 0.653 123.391 122.820 -0.137 0.000 2.843 112 A HA 0.484 4.804 4.320 -0.001 0.000 0.248 112 A C -1.325 176.143 177.584 -0.193 0.000 0.904 112 A CA -0.396 51.564 52.037 -0.128 0.000 1.091 112 A CB -0.461 18.473 19.000 -0.110 0.000 1.208 112 A HN 0.572 nan 8.150 nan 0.000 0.476 113 Y N 1.209 121.450 120.300 -0.098 0.000 2.442 113 Y HA 0.285 4.835 4.550 -0.001 0.000 0.330 113 Y C -1.641 174.174 175.900 -0.141 0.000 1.129 113 Y CA -1.528 56.497 58.100 -0.125 0.000 1.365 113 Y CB 0.522 38.903 38.460 -0.131 0.000 1.233 113 Y HN 0.291 nan 8.280 nan 0.000 0.529 114 P HA 0.054 nan 4.420 nan 0.000 0.241 114 P C -0.959 176.228 177.300 -0.190 0.000 1.760 114 P CA -0.045 62.982 63.100 -0.120 0.000 1.081 114 P CB -0.140 31.459 31.700 -0.167 0.000 1.975 115 K N 2.308 122.620 120.400 -0.147 0.000 2.156 115 K HA 0.434 4.753 4.320 -0.001 0.000 0.271 115 K C 0.371 176.845 176.600 -0.210 0.000 0.995 115 K CA -0.616 55.549 56.287 -0.203 0.000 0.890 115 K CB 1.870 34.288 32.500 -0.136 0.000 1.073 115 K HN 0.184 nan 8.250 nan 0.000 0.454 116 K N 1.491 121.721 120.400 -0.283 0.000 2.433 116 K HA 0.410 4.730 4.320 -0.001 0.000 0.252 116 K C -0.863 175.726 176.600 -0.019 0.000 1.015 116 K CA -0.954 55.269 56.287 -0.107 0.000 0.860 116 K CB 1.634 34.112 32.500 -0.037 0.000 1.359 116 K HN 0.296 nan 8.250 nan 0.000 0.452 117 L N 1.396 122.633 121.223 0.022 0.000 2.331 117 L HA 0.442 4.782 4.340 -0.001 0.000 0.278 117 L C 0.024 176.769 176.870 -0.209 0.000 1.106 117 L CA 0.401 55.157 54.840 -0.140 0.000 0.824 117 L CB 0.795 42.737 42.059 -0.195 0.000 1.142 117 L HN 0.891 nan 8.230 nan 0.000 0.443 118 G N 2.799 111.359 108.800 -0.399 0.000 2.649 118 G HA2 0.454 4.413 3.960 -0.001 0.000 0.290 118 G HA3 0.454 4.413 3.960 -0.001 0.000 0.290 118 G C -2.146 172.315 174.900 -0.732 0.000 1.426 118 G CA -0.377 44.455 45.100 -0.446 0.000 0.794 118 G HN 0.388 nan 8.290 nan 0.000 0.483 119 Y N 0.704 121.023 120.300 0.032 0.000 2.805 119 Y HA 0.435 4.985 4.550 -0.001 0.000 0.339 119 Y C -2.292 173.650 175.900 0.070 0.000 1.012 119 Y CA -2.121 56.002 58.100 0.038 0.000 1.262 119 Y CB 1.817 40.280 38.460 0.005 0.000 1.100 119 Y HN 0.236 nan 8.280 nan 0.000 0.559 120 P HA 0.388 nan 4.420 nan 0.000 0.282 120 P C -0.658 176.745 177.300 0.172 0.000 1.259 120 P CA -0.804 62.391 63.100 0.158 0.000 0.826 120 P CB 1.467 33.234 31.700 0.111 0.000 1.064 121 K N 1.639 122.162 120.400 0.205 0.000 2.615 121 K HA 0.408 4.728 4.320 -0.001 0.000 0.249 121 K C -1.696 175.106 176.600 0.338 0.000 0.977 121 K CA -0.712 55.732 56.287 0.261 0.000 0.833 121 K CB 1.939 34.609 32.500 0.283 0.000 1.208 121 K HN 0.341 nan 8.250 nan 0.000 0.443 122 L N 5.793 127.196 121.223 0.299 0.000 2.305 122 L HA 0.633 4.973 4.340 -0.001 0.000 0.284 122 L C -1.220 175.874 176.870 0.373 0.000 1.013 122 L CA -0.303 54.702 54.840 0.275 0.000 0.819 122 L CB 0.496 42.670 42.059 0.192 0.000 1.227 122 L HN 0.529 nan 8.230 nan 0.000 0.417 123 F N 3.555 123.572 119.950 0.112 0.000 2.713 123 F HA 0.654 5.181 4.527 -0.001 0.000 0.311 123 F C -1.407 174.428 175.800 0.058 0.000 1.141 123 F CA -1.418 56.632 58.000 0.083 0.000 0.939 123 F CB 1.173 40.212 39.000 0.065 0.000 1.325 123 F HN 0.253 nan 8.300 nan 0.000 0.453 124 V N 1.634 121.618 119.914 0.117 0.000 2.350 124 V HA 0.428 4.548 4.120 -0.001 0.000 0.276 124 V C -0.867 175.261 176.094 0.058 0.000 1.028 124 V CA -0.113 62.164 62.300 -0.038 0.000 0.860 124 V CB 0.864 32.606 31.823 -0.135 0.000 0.990 124 V HN 0.850 nan 8.190 nan 0.000 0.453 125 D N 5.070 125.453 120.400 -0.028 0.000 2.631 125 D HA 0.295 4.934 4.640 -0.001 0.000 0.227 125 D C 1.017 177.318 176.300 0.002 0.000 1.146 125 D CA 1.212 55.266 54.000 0.090 0.000 1.009 125 D CB 0.156 41.006 40.800 0.084 0.000 1.057 125 D HN 0.964 nan 8.370 nan 0.000 0.509 126 S N 2.897 118.579 115.700 -0.030 0.000 4.141 126 S HA -0.402 4.067 4.470 -0.001 0.000 0.443 126 S C 1.243 175.767 174.600 -0.127 0.000 1.849 126 S CA 2.067 60.223 58.200 -0.074 0.000 4.221 126 S CB -1.511 61.672 63.200 -0.029 0.000 0.370 126 S HN 0.530 nan 8.310 nan 0.000 0.455 127 D N 1.118 121.477 120.400 -0.069 0.000 2.149 127 D HA 0.207 4.846 4.640 -0.001 0.000 0.201 127 D C 0.719 177.005 176.300 -0.024 0.000 0.972 127 D CA 1.656 55.636 54.000 -0.033 0.000 0.835 127 D CB 0.081 40.879 40.800 -0.003 0.000 0.966 127 D HN 0.521 nan 8.370 nan 0.000 0.476 128 T N 0.063 114.582 114.554 -0.058 0.000 2.886 128 T HA 0.386 4.735 4.350 -0.001 0.000 0.292 128 T C -0.869 173.770 174.700 -0.103 0.000 1.012 128 T CA -0.745 61.315 62.100 -0.066 0.000 0.982 128 T CB 2.126 70.949 68.868 -0.075 0.000 1.018 128 T HN -0.140 nan 8.240 nan 0.000 0.451 129 L N 4.528 125.675 121.223 -0.128 0.000 2.369 129 L HA 0.477 4.817 4.340 -0.001 0.000 0.279 129 L C -0.764 175.971 176.870 -0.226 0.000 1.108 129 L CA 0.129 54.819 54.840 -0.249 0.000 0.852 129 L CB 0.158 41.875 42.059 -0.570 0.000 1.169 129 L HN 0.439 nan 8.230 nan 0.000 0.452 130 V N 4.942 124.646 119.914 -0.350 0.000 2.398 130 V HA 0.736 4.855 4.120 -0.001 0.000 0.286 130 V C 0.570 176.548 176.094 -0.193 0.000 1.026 130 V CA -0.348 61.726 62.300 -0.378 0.000 0.868 130 V CB 1.275 32.543 31.823 -0.925 0.000 0.982 130 V HN 0.884 nan 8.190 nan 0.000 0.443 131 G N 2.493 111.365 108.800 0.120 0.000 2.544 131 G HA2 0.680 4.640 3.960 -0.001 0.000 0.313 131 G HA3 0.680 4.640 3.960 -0.001 0.000 0.313 131 G C -0.360 174.626 174.900 0.143 0.000 1.316 131 G CA -0.344 44.859 45.100 0.171 0.000 0.944 131 G HN 0.783 nan 8.290 nan 0.000 0.489 132 T N -0.210 114.467 114.554 0.205 0.000 2.924 132 T HA 0.763 5.113 4.350 -0.001 0.000 0.291 132 T C -0.714 174.105 174.700 0.199 0.000 1.045 132 T CA -0.934 61.285 62.100 0.198 0.000 1.015 132 T CB 2.137 71.148 68.868 0.238 0.000 1.103 132 T HN 0.472 nan 8.240 nan 0.000 0.496 133 L N 1.608 122.935 121.223 0.173 0.000 2.409 133 L HA 0.567 4.907 4.340 -0.001 0.000 0.272 133 L C -1.670 175.274 176.870 0.125 0.000 0.980 133 L CA -0.677 54.251 54.840 0.148 0.000 0.826 133 L CB 1.994 44.137 42.059 0.140 0.000 1.268 133 L HN 0.794 nan 8.230 nan 0.000 0.407 134 D N 2.764 123.247 120.400 0.137 0.000 2.248 134 D HA 0.328 4.968 4.640 -0.001 0.000 0.246 134 D C -1.364 174.999 176.300 0.105 0.000 1.027 134 D CA 0.187 54.270 54.000 0.139 0.000 0.853 134 D CB 1.916 42.825 40.800 0.183 0.000 1.243 134 D HN 0.270 nan 8.370 nan 0.000 0.462 135 Y N 1.628 121.859 120.300 -0.115 0.000 2.331 135 Y HA 0.445 4.995 4.550 -0.001 0.000 0.338 135 Y C 1.235 177.132 175.900 -0.005 0.000 0.992 135 Y CA 0.346 58.326 58.100 -0.200 0.000 1.121 135 Y CB 1.017 39.102 38.460 -0.625 0.000 1.184 135 Y HN 0.648 nan 8.280 nan 0.000 0.469 136 G N 4.753 113.426 108.800 -0.212 0.000 2.660 136 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.321 136 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.321 136 G C 0.775 175.726 174.900 0.086 0.000 1.246 136 G CA 1.042 46.154 45.100 0.020 0.000 1.000 136 G HN 0.627 nan 8.290 nan 0.000 0.550 137 K N 0.103 120.549 120.400 0.077 0.000 2.393 137 K HA 0.453 4.772 4.320 -0.001 0.000 0.193 137 K C 0.826 177.469 176.600 0.073 0.000 1.026 137 K CA 0.082 56.394 56.287 0.041 0.000 1.064 137 K CB 0.082 32.595 32.500 0.022 0.000 0.833 137 K HN 0.372 nan 8.250 nan 0.000 0.521 138 L N 1.422 122.728 121.223 0.138 0.000 2.295 138 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 138 L C 0.058 177.016 176.870 0.147 0.000 1.035 138 L CA -1.219 53.714 54.840 0.154 0.000 0.806 138 L CB 1.339 43.567 42.059 0.282 0.000 1.214 138 L HN -0.108 nan 8.230 nan 0.000 0.426 139 R N 1.938 122.505 120.500 0.110 0.000 2.401 139 R HA 0.150 4.489 4.340 -0.001 0.000 0.299 139 R C 0.381 176.837 176.300 0.260 0.000 1.064 139 R CA 0.102 56.299 56.100 0.160 0.000 1.000 139 R CB 0.871 31.255 30.300 0.141 0.000 0.973 139 R HN 0.524 nan 8.270 nan 0.000 0.438 140 V N 1.043 121.087 119.914 0.217 0.000 3.572 140 V HA 0.615 4.735 4.120 -0.001 0.000 0.260 140 V C 0.182 176.321 176.094 0.076 0.000 1.324 140 V CA 0.557 62.971 62.300 0.191 0.000 1.068 140 V CB 0.114 31.952 31.823 0.025 0.000 0.837 140 V HN 0.650 nan 8.190 nan 0.000 0.450 141 A N -0.171 122.675 122.820 0.042 0.000 2.488 141 A HA 0.770 5.089 4.320 -0.001 0.000 0.295 141 A C -0.495 177.038 177.584 -0.086 0.000 1.045 141 A CA -0.120 51.833 52.037 -0.141 0.000 0.703 141 A CB 1.702 20.607 19.000 -0.157 0.000 1.271 141 A HN 0.221 nan 8.150 nan 0.000 0.400 142 T N 1.862 116.293 114.554 -0.206 0.000 2.906 142 T HA 0.644 4.994 4.350 -0.001 0.000 0.302 142 T C -0.198 174.382 174.700 -0.200 0.000 1.002 142 T CA 0.145 62.180 62.100 -0.108 0.000 0.988 142 T CB 1.239 70.096 68.868 -0.018 0.000 0.972 142 T HN 1.347 nan 8.240 nan 0.000 0.447 143 A N 3.190 125.918 122.820 -0.152 0.000 2.317 143 A HA 0.869 5.188 4.320 -0.001 0.000 0.327 143 A C 0.321 177.962 177.584 0.095 0.000 1.178 143 A CA -0.750 51.185 52.037 -0.170 0.000 0.817 143 A CB 0.586 19.339 19.000 -0.411 0.000 1.189 143 A HN 0.768 nan 8.150 nan 0.000 0.489 144 T N 0.031 114.685 114.554 0.167 0.000 2.893 144 T HA 0.726 5.075 4.350 -0.001 0.000 0.293 144 T C -0.528 174.286 174.700 0.190 0.000 1.027 144 T CA -0.526 61.672 62.100 0.163 0.000 0.988 144 T CB 1.425 70.306 68.868 0.022 0.000 1.043 144 T HN 0.738 nan 8.240 nan 0.000 0.461 145 M N 1.895 121.489 119.600 -0.011 0.000 2.378 145 M HA 0.549 5.029 4.480 -0.001 0.000 0.289 145 M C -0.005 176.144 176.300 -0.252 0.000 1.136 145 M CA -0.523 54.684 55.300 -0.155 0.000 0.917 145 M CB 2.077 34.450 32.600 -0.379 0.000 1.669 145 M HN 1.069 nan 8.290 nan 0.000 0.461 146 G N 2.902 111.475 108.800 -0.378 0.000 2.299 146 G HA2 0.017 3.977 3.960 -0.001 0.000 0.256 146 G HA3 0.017 3.977 3.960 -0.001 0.000 0.256 146 G C -0.809 173.713 174.900 -0.630 0.000 1.259 146 G CA 0.075 44.728 45.100 -0.744 0.000 0.943 146 G HN 0.783 nan 8.290 nan 0.000 0.479 147 Y N 2.994 123.085 120.300 -0.348 0.000 2.770 147 Y HA -0.003 4.547 4.550 -0.001 0.000 0.342 147 Y C 1.469 177.314 175.900 -0.093 0.000 1.221 147 Y CA 0.515 58.495 58.100 -0.199 0.000 1.560 147 Y CB 0.162 38.541 38.460 -0.135 0.000 1.213 147 Y HN 0.764 nan 8.280 nan 0.000 0.525 148 K N 4.270 124.301 120.400 -0.616 0.000 3.177 148 K HA -0.364 3.956 4.320 -0.001 0.000 0.266 148 K C 0.646 177.190 176.600 -0.092 0.000 0.937 148 K CA 1.115 57.014 56.287 -0.646 0.000 0.702 148 K CB -1.272 30.276 32.500 -1.588 0.000 1.365 148 K HN 0.922 nan 8.250 nan 0.000 0.466 149 H N -0.306 118.742 119.070 -0.037 0.000 2.389 149 H HA 0.003 4.558 4.556 -0.001 0.000 0.299 149 H C 0.871 176.290 175.328 0.151 0.000 1.081 149 H CA 0.929 57.007 56.048 0.049 0.000 1.345 149 H CB 0.357 30.143 29.762 0.041 0.000 1.393 149 H HN 0.185 nan 8.280 nan 0.000 0.520 150 K N 0.394 121.013 120.400 0.365 0.000 2.513 150 K HA 0.459 4.778 4.320 -0.001 0.000 0.251 150 K C -1.369 175.420 176.600 0.315 0.000 0.939 150 K CA -0.606 55.858 56.287 0.296 0.000 0.793 150 K CB 2.105 34.706 32.500 0.167 0.000 1.241 150 K HN 0.034 nan 8.250 nan 0.000 0.431 151 A N 4.787 127.673 122.820 0.110 0.000 2.440 151 A HA 0.327 4.647 4.320 -0.001 0.000 0.251 151 A C -0.329 177.106 177.584 -0.248 0.000 1.089 151 A CA -0.249 51.558 52.037 -0.384 0.000 0.779 151 A CB 0.147 18.840 19.000 -0.512 0.000 1.022 151 A HN 0.690 nan 8.150 nan 0.000 0.492 152 L N 1.502 122.524 121.223 -0.334 0.000 2.352 152 L HA 0.275 4.614 4.340 -0.001 0.000 0.269 152 L C 0.508 177.247 176.870 -0.217 0.000 1.034 152 L CA -0.738 53.982 54.840 -0.199 0.000 0.806 152 L CB 1.333 43.305 42.059 -0.144 0.000 1.244 152 L HN 0.778 nan 8.230 nan 0.000 0.447 153 D N 1.123 121.437 120.400 -0.142 0.000 2.382 153 D HA 0.039 4.679 4.640 -0.001 0.000 0.259 153 D C 0.671 176.890 176.300 -0.135 0.000 1.224 153 D CA 0.112 54.036 54.000 -0.127 0.000 0.894 153 D CB 1.740 42.488 40.800 -0.087 0.000 1.127 153 D HN 0.661 nan 8.370 nan 0.000 0.487 154 A N 5.199 127.931 122.820 -0.147 0.000 1.933 154 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 154 A C 1.942 179.461 177.584 -0.109 0.000 1.175 154 A CA 0.997 52.952 52.037 -0.138 0.000 0.628 154 A CB -0.166 18.755 19.000 -0.132 0.000 0.814 154 A HN 0.657 nan 8.150 nan 0.000 0.444 155 N N -0.472 118.174 118.700 -0.090 0.000 2.188 155 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 155 N C 1.717 177.182 175.510 -0.075 0.000 1.018 155 N CA 1.531 54.536 53.050 -0.075 0.000 0.858 155 N CB -0.245 38.207 38.487 -0.060 0.000 0.989 155 N HN 0.757 nan 8.380 nan 0.000 0.426 156 E N 0.575 120.728 120.200 -0.077 0.000 2.152 156 E HA -0.005 4.344 4.350 -0.001 0.000 0.192 156 E C 1.831 178.379 176.600 -0.086 0.000 0.983 156 E CA 0.746 57.103 56.400 -0.072 0.000 0.818 156 E CB 0.064 29.725 29.700 -0.064 0.000 0.758 156 E HN 0.313 nan 8.360 nan 0.000 0.467 157 A N 1.366 124.124 122.820 -0.103 0.000 1.898 157 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 157 A C 2.081 179.579 177.584 -0.144 0.000 1.181 157 A CA 1.569 53.530 52.037 -0.126 0.000 0.620 157 A CB -0.438 18.482 19.000 -0.134 0.000 0.819 157 A HN 0.144 nan 8.150 nan 0.000 0.442 158 K N -0.300 120.026 120.400 -0.123 0.000 2.063 158 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 158 K C 1.287 177.823 176.600 -0.106 0.000 1.048 158 K CA 1.834 58.052 56.287 -0.115 0.000 0.928 158 K CB -0.299 32.147 32.500 -0.090 0.000 0.713 158 K HN 0.407 nan 8.250 nan 0.000 0.442 159 D N 0.595 120.941 120.400 -0.089 0.000 2.123 159 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 159 D C 1.938 178.185 176.300 -0.089 0.000 0.992 159 D CA 1.033 54.987 54.000 -0.076 0.000 0.833 159 D CB -0.223 40.541 40.800 -0.060 0.000 0.954 159 D HN 0.399 nan 8.370 nan 0.000 0.455 160 Q N 0.062 119.799 119.800 -0.106 0.000 2.124 160 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 160 Q C 2.292 178.195 176.000 -0.162 0.000 0.977 160 Q CA 0.751 56.483 55.803 -0.119 0.000 0.850 160 Q CB -0.003 28.662 28.738 -0.122 0.000 0.901 160 Q HN 0.321 nan 8.270 nan 0.000 0.429 161 I N -0.530 119.918 120.570 -0.205 0.000 2.500 161 I HA -0.228 3.941 4.170 -0.001 0.000 0.252 161 I C 1.791 177.824 176.117 -0.139 0.000 1.142 161 I CA 0.347 61.505 61.300 -0.236 0.000 1.451 161 I CB 0.080 37.906 38.000 -0.290 0.000 1.093 161 I HN 0.244 nan 8.210 nan 0.000 0.430 162 C N 1.084 120.318 119.300 -0.110 0.000 2.626 162 C HA 0.094 4.554 4.460 -0.001 0.000 0.266 162 C C 1.453 176.396 174.990 -0.079 0.000 1.317 162 C CA -0.505 58.465 59.018 -0.080 0.000 1.716 162 C CB -1.900 25.802 27.740 -0.064 0.000 1.819 162 C HN 0.370 nan 8.230 nan 0.000 0.578 163 R N 2.204 122.649 120.500 -0.093 0.000 2.679 163 R HA 0.351 4.690 4.340 -0.001 0.000 0.269 163 R C -2.657 173.554 176.300 -0.148 0.000 1.076 163 R CA -0.873 55.168 56.100 -0.099 0.000 1.160 163 R CB -0.526 29.721 30.300 -0.088 0.000 1.054 163 R HN 0.022 nan 8.270 nan 0.000 0.507 164 P HA 0.014 nan 4.420 nan 0.000 0.267 164 P C -1.208 175.784 177.300 -0.513 0.000 1.200 164 P CA -0.084 62.797 63.100 -0.365 0.000 0.772 164 P CB 0.424 31.843 31.700 -0.469 0.000 0.855 165 N N 1.666 120.086 118.700 -0.467 0.000 2.443 165 N HA 0.283 5.022 4.740 -0.001 0.000 0.269 165 N C -1.040 174.223 175.510 -0.411 0.000 0.985 165 N CA -0.358 52.456 53.050 -0.393 0.000 0.921 165 N CB 0.331 38.684 38.487 -0.224 0.000 1.195 165 N HN 0.268 nan 8.380 nan 0.000 0.492 166 Y N 2.211 122.491 120.300 -0.034 0.000 2.341 166 Y HA 0.524 5.073 4.550 -0.001 0.000 0.340 166 Y C 0.307 176.222 175.900 0.024 0.000 0.997 166 Y CA -0.548 57.545 58.100 -0.011 0.000 1.149 166 Y CB 0.589 39.074 38.460 0.042 0.000 1.171 166 Y HN 0.248 nan 8.280 nan 0.000 0.494 167 M N 3.850 123.513 119.600 0.105 0.000 2.572 167 M HA 0.523 5.003 4.480 -0.001 0.000 0.299 167 M C -1.348 175.000 176.300 0.080 0.000 1.205 167 M CA -0.711 54.599 55.300 0.017 0.000 0.876 167 M CB 2.552 35.030 32.600 -0.205 0.000 1.728 167 M HN 0.375 nan 8.290 nan 0.000 0.458 168 L N 2.272 123.556 121.223 0.102 0.000 2.262 168 L HA 0.444 4.784 4.340 -0.001 0.000 0.288 168 L C -0.207 176.667 176.870 0.008 0.000 1.035 168 L CA -0.447 54.438 54.840 0.074 0.000 0.820 168 L CB 1.100 43.207 42.059 0.080 0.000 1.204 168 L HN 0.633 nan 8.230 nan 0.000 0.424 169 K N 4.867 125.271 120.400 0.006 0.000 2.316 169 K HA 0.503 4.823 4.320 -0.001 0.000 0.289 169 K C -0.891 175.700 176.600 -0.016 0.000 1.070 169 K CA -0.097 56.184 56.287 -0.010 0.000 0.928 169 K CB 0.472 32.970 32.500 -0.004 0.000 1.039 169 K HN 0.497 nan 8.250 nan 0.000 0.480 170 I N 6.989 127.542 120.570 -0.027 0.000 2.476 170 I HA 0.304 4.474 4.170 -0.001 0.000 0.281 170 I C -0.856 175.242 176.117 -0.031 0.000 1.040 170 I CA -0.555 60.721 61.300 -0.039 0.000 1.094 170 I CB 1.313 39.280 38.000 -0.055 0.000 1.219 170 I HN 0.502 nan 8.210 nan 0.000 0.450 171 I N 8.285 128.835 120.570 -0.034 0.000 2.418 171 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 171 I C -2.260 173.822 176.117 -0.058 0.000 1.008 171 I CA -1.913 59.363 61.300 -0.040 0.000 1.104 171 I CB 2.321 40.298 38.000 -0.038 0.000 1.264 171 I HN 0.246 nan 8.210 nan 0.000 0.438 172 P HA 0.193 nan 4.420 nan 0.000 0.276 172 P C -0.925 176.291 177.300 -0.140 0.000 1.244 172 P CA -0.401 62.657 63.100 -0.071 0.000 0.801 172 P CB 0.771 32.447 31.700 -0.040 0.000 1.006 173 N N -0.265 118.348 118.700 -0.146 0.000 2.354 173 N HA 0.042 4.781 4.740 -0.001 0.000 0.246 173 N C 0.968 176.360 175.510 -0.196 0.000 1.285 173 N CA -0.163 52.738 53.050 -0.248 0.000 0.925 173 N CB -0.073 38.335 38.487 -0.133 0.000 1.174 173 N HN 0.382 nan 8.380 nan 0.000 0.478 174 Y N -0.110 120.196 120.300 0.010 0.000 2.365 174 Y HA -0.185 4.365 4.550 -0.001 0.000 0.287 174 Y C 1.805 177.711 175.900 0.009 0.000 1.162 174 Y CA 0.878 58.984 58.100 0.010 0.000 1.260 174 Y CB -0.437 38.028 38.460 0.009 0.000 0.976 174 Y HN 0.606 nan 8.280 nan 0.000 0.548 175 D N -1.588 118.882 120.400 0.116 0.000 2.339 175 D HA 0.128 4.768 4.640 -0.001 0.000 0.217 175 D C 1.828 178.152 176.300 0.041 0.000 1.050 175 D CA 0.767 54.812 54.000 0.076 0.000 0.856 175 D CB -0.024 40.814 40.800 0.064 0.000 0.922 175 D HN 0.341 nan 8.370 nan 0.000 0.518 176 G N -0.234 108.582 108.800 0.026 0.000 2.175 176 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 176 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 176 G C 0.363 175.261 174.900 -0.003 0.000 0.982 176 G CA 0.185 45.292 45.100 0.011 0.000 0.641 176 G HN 0.413 nan 8.290 nan 0.000 0.527 177 S N 2.174 117.869 115.700 -0.009 0.000 2.579 177 S HA 0.462 4.932 4.470 -0.001 0.000 0.275 177 S C -2.005 172.578 174.600 -0.029 0.000 1.345 177 S CA -0.432 57.759 58.200 -0.015 0.000 1.031 177 S CB 1.102 64.294 63.200 -0.014 0.000 0.892 177 S HN 0.252 nan 8.310 nan 0.000 0.529 178 P HA 0.208 nan 4.420 nan 0.000 0.267 178 P C 0.289 177.568 177.300 -0.035 0.000 1.205 178 P CA -0.071 63.012 63.100 -0.028 0.000 0.765 178 P CB 0.599 32.290 31.700 -0.016 0.000 0.828 179 R N 3.382 123.854 120.500 -0.046 0.000 2.302 179 R HA 0.308 4.648 4.340 -0.001 0.000 0.187 179 R C -0.075 176.204 176.300 -0.035 0.000 0.904 179 R CA 0.268 56.336 56.100 -0.053 0.000 1.105 179 R CB 0.531 30.774 30.300 -0.095 0.000 1.239 179 R HN 0.354 nan 8.270 nan 0.000 0.620 180 I N 0.988 121.539 120.570 -0.031 0.000 2.439 180 I HA 0.277 4.447 4.170 -0.001 0.000 0.285 180 I C -1.166 174.945 176.117 -0.009 0.000 1.021 180 I CA -0.777 60.515 61.300 -0.013 0.000 1.091 180 I CB 2.280 40.272 38.000 -0.013 0.000 1.242 180 I HN 0.145 nan 8.210 nan 0.000 0.439 181 C N 6.259 125.569 119.300 0.017 0.000 3.328 181 C HA 0.452 4.912 4.460 -0.001 0.000 0.230 181 C C -0.230 174.852 174.990 0.152 0.000 1.232 181 C CA -0.193 58.828 59.018 0.006 0.000 1.431 181 C CB -0.683 27.032 27.740 -0.041 0.000 1.818 181 C HN 0.775 nan 8.230 nan 0.000 0.484 182 E N 1.860 122.144 120.200 0.140 0.000 2.207 182 E HA 0.552 4.901 4.350 -0.001 0.000 0.270 182 E C -1.084 175.670 176.600 0.257 0.000 0.927 182 E CA -0.691 55.841 56.400 0.220 0.000 0.799 182 E CB 2.219 31.975 29.700 0.094 0.000 1.172 182 E HN 0.460 nan 8.360 nan 0.000 0.404 183 L N 3.056 124.482 121.223 0.338 0.000 2.307 183 L HA 0.513 4.853 4.340 -0.001 0.000 0.282 183 L C -1.317 175.581 176.870 0.047 0.000 1.051 183 L CA -0.201 54.761 54.840 0.203 0.000 0.804 183 L CB 0.832 42.997 42.059 0.175 0.000 1.197 183 L HN 0.485 nan 8.230 nan 0.000 0.431 184 I N 3.615 124.198 120.570 0.022 0.000 2.934 184 I HA 0.478 4.647 4.170 -0.001 0.000 0.306 184 I C -0.858 175.272 176.117 0.021 0.000 1.110 184 I CA -0.433 60.864 61.300 -0.004 0.000 1.019 184 I CB 2.180 40.164 38.000 -0.027 0.000 1.227 184 I HN 0.646 nan 8.210 nan 0.000 0.434 185 N N 3.218 121.922 118.700 0.007 0.000 2.354 185 N HA 0.804 5.543 4.740 -0.001 0.000 0.287 185 N C -1.625 173.845 175.510 -0.068 0.000 1.016 185 N CA -0.410 52.636 53.050 -0.006 0.000 0.871 185 N CB 1.892 40.425 38.487 0.076 0.000 1.299 185 N HN 0.677 nan 8.380 nan 0.000 0.482 186 A N 3.088 125.828 122.820 -0.132 0.000 2.343 186 A HA 0.611 4.931 4.320 -0.001 0.000 0.308 186 A C -0.805 176.714 177.584 -0.109 0.000 1.092 186 A CA -0.737 51.240 52.037 -0.100 0.000 0.751 186 A CB 0.678 19.614 19.000 -0.106 0.000 1.203 186 A HN 0.652 nan 8.150 nan 0.000 0.452 187 K N 3.724 124.084 120.400 -0.066 0.000 2.502 187 K HA 0.599 4.919 4.320 -0.001 0.000 0.254 187 K C -1.173 175.407 176.600 -0.035 0.000 0.947 187 K CA -0.486 55.761 56.287 -0.067 0.000 0.834 187 K CB 0.863 33.327 32.500 -0.060 0.000 1.112 187 K HN 0.677 nan 8.250 nan 0.000 0.427 188 I N 4.235 124.783 120.570 -0.037 0.000 2.648 188 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 188 I C 1.307 177.413 176.117 -0.018 0.000 1.153 188 I CA 0.380 61.669 61.300 -0.020 0.000 1.426 188 I CB 1.254 39.237 38.000 -0.027 0.000 1.381 188 I HN 0.918 nan 8.210 nan 0.000 0.571 189 T N -0.249 114.303 114.554 -0.003 0.000 3.058 189 T HA 0.059 4.409 4.350 -0.001 0.000 0.247 189 T C 0.602 175.304 174.700 0.003 0.000 0.987 189 T CA -0.180 61.919 62.100 -0.002 0.000 1.062 189 T CB 0.190 69.060 68.868 0.004 0.000 1.048 189 T HN 0.466 nan 8.240 nan 0.000 0.468 190 D N 2.375 122.785 120.400 0.017 0.000 2.422 190 D HA 0.436 5.075 4.640 -0.001 0.000 0.227 190 D C -0.968 175.348 176.300 0.026 0.000 1.190 190 D CA 0.095 54.110 54.000 0.025 0.000 0.905 190 D CB 1.017 41.842 40.800 0.042 0.000 1.034 190 D HN 0.233 nan 8.370 nan 0.000 0.507 191 V N 2.277 122.195 119.914 0.006 0.000 2.808 191 V HA 0.451 4.571 4.120 -0.001 0.000 0.308 191 V C -0.038 176.033 176.094 -0.039 0.000 1.099 191 V CA -0.854 61.439 62.300 -0.010 0.000 0.920 191 V CB 2.260 34.063 31.823 -0.034 0.000 1.014 191 V HN 0.359 nan 8.190 nan 0.000 0.425 192 T N 2.887 117.395 114.554 -0.078 0.000 2.890 192 T HA 0.491 4.841 4.350 -0.001 0.000 0.295 192 T C -0.411 174.077 174.700 -0.352 0.000 0.993 192 T CA -0.451 61.542 62.100 -0.178 0.000 0.979 192 T CB 1.604 70.381 68.868 -0.152 0.000 0.967 192 T HN 0.419 nan 8.240 nan 0.000 0.441 193 V N 4.920 124.674 119.914 -0.267 0.000 2.432 193 V HA 0.174 4.293 4.120 -0.001 0.000 0.271 193 V C 0.967 176.899 176.094 -0.270 0.000 1.046 193 V CA -0.307 61.845 62.300 -0.246 0.000 0.945 193 V CB 0.516 32.253 31.823 -0.144 0.000 0.992 193 V HN 0.904 nan 8.190 nan 0.000 0.471 194 H N 3.538 122.611 119.070 0.005 0.000 2.451 194 H HA 0.193 4.749 4.556 -0.001 0.000 0.294 194 H C 0.619 175.940 175.328 -0.013 0.000 1.028 194 H CA 0.776 56.827 56.048 0.006 0.000 1.349 194 H CB 0.786 30.562 29.762 0.023 0.000 1.444 194 H HN 0.818 nan 8.280 nan 0.000 0.538 195 E N -0.194 120.050 120.200 0.073 0.000 2.430 195 E HA 0.710 5.059 4.350 -0.001 0.000 0.279 195 E C -1.549 174.960 176.600 -0.152 0.000 1.003 195 E CA -1.298 55.077 56.400 -0.041 0.000 0.801 195 E CB 2.541 32.343 29.700 0.171 0.000 1.313 195 E HN 0.070 nan 8.360 nan 0.000 0.459 196 A N 1.187 123.739 122.820 -0.448 0.000 2.459 196 A HA 0.681 5.000 4.320 -0.001 0.000 0.296 196 A C -2.157 175.042 177.584 -0.640 0.000 1.039 196 A CA -0.732 51.089 52.037 -0.360 0.000 0.698 196 A CB 0.720 19.574 19.000 -0.244 0.000 1.261 196 A HN 0.577 nan 8.150 nan 0.000 0.405 197 W N 0.642 121.904 121.300 -0.063 0.000 3.107 197 W HA 0.675 5.335 4.660 -0.001 0.000 0.331 197 W C 0.084 176.598 176.519 -0.008 0.000 1.204 197 W CA -0.266 57.053 57.345 -0.043 0.000 1.184 197 W CB 2.285 31.697 29.460 -0.080 0.000 1.421 197 W HN 0.726 nan 8.180 nan 0.000 0.544 198 T N 0.300 114.998 114.554 0.241 0.000 2.841 198 T HA 0.963 5.312 4.350 -0.001 0.000 0.276 198 T C -0.195 174.589 174.700 0.140 0.000 1.003 198 T CA -0.641 61.551 62.100 0.154 0.000 0.995 198 T CB 1.719 70.654 68.868 0.111 0.000 1.260 198 T HN 0.861 nan 8.240 nan 0.000 0.581 199 G N 0.423 109.269 108.800 0.078 0.000 2.338 199 G HA2 0.509 4.469 3.960 -0.001 0.000 0.295 199 G HA3 0.509 4.469 3.960 -0.001 0.000 0.295 199 G C -3.378 171.520 174.900 -0.003 0.000 1.461 199 G CA -1.010 44.103 45.100 0.022 0.000 0.817 199 G HN 0.564 nan 8.290 nan 0.000 0.556 200 P HA 0.293 nan 4.420 nan 0.000 0.263 200 P C -0.365 176.924 177.300 -0.018 0.000 1.195 200 P CA 0.562 63.663 63.100 0.003 0.000 0.762 200 P CB 0.788 32.498 31.700 0.017 0.000 0.799 201 T N 3.996 118.568 114.554 0.031 0.000 2.886 201 T HA 0.565 4.915 4.350 -0.001 0.000 0.292 201 T C -0.148 174.579 174.700 0.045 0.000 1.012 201 T CA -0.545 61.599 62.100 0.072 0.000 0.982 201 T CB 1.831 70.787 68.868 0.147 0.000 1.018 201 T HN 0.251 nan 8.240 nan 0.000 0.451 202 R N 1.329 121.847 120.500 0.031 0.000 2.837 202 R HA 0.754 5.093 4.340 -0.001 0.000 0.271 202 R C -1.695 174.537 176.300 -0.113 0.000 0.993 202 R CA -0.810 55.264 56.100 -0.043 0.000 0.931 202 R CB 1.600 31.867 30.300 -0.054 0.000 1.206 202 R HN 0.486 nan 8.270 nan 0.000 0.474 203 L N 2.172 123.262 121.223 -0.222 0.000 2.439 203 L HA 0.458 4.797 4.340 -0.001 0.000 0.270 203 L C -1.513 175.106 176.870 -0.419 0.000 0.972 203 L CA -0.770 53.839 54.840 -0.384 0.000 0.836 203 L CB 1.995 43.742 42.059 -0.520 0.000 1.255 203 L HN 0.611 nan 8.230 nan 0.000 0.404 204 Q N 4.414 123.953 119.800 -0.435 0.000 2.322 204 Q HA 0.646 4.985 4.340 -0.001 0.000 0.265 204 Q C -1.846 173.747 176.000 -0.679 0.000 0.985 204 Q CA -0.152 55.346 55.803 -0.510 0.000 0.849 204 Q CB 1.748 30.229 28.738 -0.429 0.000 1.274 204 Q HN 0.623 nan 8.270 nan 0.000 0.449 205 L N 3.819 124.620 121.223 -0.704 0.000 2.333 205 L HA 0.672 5.012 4.340 -0.001 0.000 0.269 205 L C -0.865 175.575 176.870 -0.717 0.000 1.010 205 L CA -0.926 53.551 54.840 -0.605 0.000 0.818 205 L CB 1.233 43.071 42.059 -0.368 0.000 1.306 205 L HN 0.597 nan 8.230 nan 0.000 0.430 206 F N -0.891 119.025 119.950 -0.057 0.000 2.577 206 F HA 0.355 4.882 4.527 -0.001 0.000 0.318 206 F C 0.002 175.807 175.800 0.008 0.000 1.065 206 F CA -1.127 56.861 58.000 -0.019 0.000 0.929 206 F CB 1.337 40.336 39.000 -0.001 0.000 1.237 206 F HN 0.304 nan 8.300 nan 0.000 0.468 207 D N 1.259 121.793 120.400 0.224 0.000 2.383 207 D HA 0.126 4.765 4.640 -0.001 0.000 0.252 207 D C -0.521 175.873 176.300 0.156 0.000 1.166 207 D CA 0.733 54.815 54.000 0.137 0.000 0.879 207 D CB 0.269 41.120 40.800 0.086 0.000 1.164 207 D HN 0.398 nan 8.370 nan 0.000 0.462 208 H N 1.053 120.134 119.070 0.018 0.000 2.966 208 H HA 0.326 4.881 4.556 -0.001 0.000 0.347 208 H C 0.077 175.376 175.328 -0.049 0.000 1.048 208 H CA -0.613 55.429 56.048 -0.011 0.000 1.295 208 H CB 1.799 31.546 29.762 -0.024 0.000 1.744 208 H HN 0.317 nan 8.280 nan 0.000 0.513 209 A N 4.530 127.343 122.820 -0.012 0.000 1.978 209 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 209 A C 1.684 179.318 177.584 0.082 0.000 1.170 209 A CA 1.363 53.417 52.037 0.029 0.000 0.636 209 A CB -0.065 18.913 19.000 -0.037 0.000 0.810 209 A HN 0.603 nan 8.150 nan 0.000 0.448 210 M N -1.830 117.890 119.600 0.200 0.000 2.414 210 M HA 0.296 4.775 4.480 -0.001 0.000 0.251 210 M C 0.751 176.734 176.300 -0.527 0.000 1.116 210 M CA 0.683 55.894 55.300 -0.148 0.000 1.056 210 M CB -0.098 32.407 32.600 -0.159 0.000 1.388 210 M HN 0.369 nan 8.290 nan 0.000 0.487 211 A N 2.223 124.750 122.820 -0.488 0.000 3.258 211 A HA 0.520 4.840 4.320 -0.001 0.000 0.318 211 A C -2.273 175.196 177.584 -0.192 0.000 0.990 211 A CA -0.848 50.862 52.037 -0.544 0.000 0.885 211 A CB -0.014 18.328 19.000 -1.096 0.000 1.090 211 A HN 0.012 nan 8.150 nan 0.000 0.479 212 P HA 0.177 nan 4.420 nan 0.000 0.220 212 P C 0.607 177.956 177.300 0.082 0.000 1.778 212 P CA -0.203 62.924 63.100 0.044 0.000 0.912 212 P CB 0.169 31.906 31.700 0.063 0.000 1.861 213 L N 0.411 121.673 121.223 0.064 0.000 2.127 213 L HA -0.156 4.184 4.340 -0.001 0.000 0.211 213 L C 2.055 179.000 176.870 0.126 0.000 1.089 213 L CA 1.675 56.593 54.840 0.130 0.000 0.757 213 L CB -1.492 40.636 42.059 0.114 0.000 0.899 213 L HN 0.145 nan 8.230 nan 0.000 0.434 214 N N -0.727 118.014 118.700 0.068 0.000 2.461 214 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 214 N C 1.096 176.649 175.510 0.071 0.000 1.134 214 N CA 0.256 53.332 53.050 0.043 0.000 0.878 214 N CB -0.096 38.397 38.487 0.010 0.000 0.972 214 N HN 0.203 nan 8.380 nan 0.000 0.456 215 D N -0.346 120.116 120.400 0.103 0.000 2.264 215 D HA -0.025 4.614 4.640 -0.001 0.000 0.208 215 D C -0.064 176.305 176.300 0.115 0.000 0.966 215 D CA 0.822 54.886 54.000 0.106 0.000 0.864 215 D CB 0.171 41.048 40.800 0.128 0.000 0.933 215 D HN 0.344 nan 8.370 nan 0.000 0.499 216 L N 1.402 122.718 121.223 0.154 0.000 2.426 216 L HA 0.358 4.698 4.340 -0.001 0.000 0.255 216 L C -2.427 174.582 176.870 0.231 0.000 1.080 216 L CA -1.890 53.058 54.840 0.180 0.000 0.960 216 L CB 1.323 43.497 42.059 0.191 0.000 1.326 216 L HN -0.333 nan 8.230 nan 0.000 0.441 217 P HA 0.022 nan 4.420 nan 0.000 0.269 217 P C -0.203 177.123 177.300 0.042 0.000 1.209 217 P CA -0.190 62.934 63.100 0.040 0.000 0.776 217 P CB 0.839 32.551 31.700 0.020 0.000 0.876 218 V N 4.305 124.076 119.914 -0.239 0.000 2.439 218 V HA 0.059 4.178 4.120 -0.001 0.000 0.271 218 V C 1.418 177.450 176.094 -0.103 0.000 1.040 218 V CA 0.639 62.717 62.300 -0.370 0.000 1.002 218 V CB 0.119 31.548 31.823 -0.657 0.000 1.000 218 V HN 0.579 nan 8.190 nan 0.000 0.477 219 K N 2.902 123.323 120.400 0.035 0.000 2.348 219 K HA 0.275 4.594 4.320 -0.001 0.000 0.194 219 K C 0.486 177.101 176.600 0.026 0.000 1.052 219 K CA 0.281 56.585 56.287 0.029 0.000 1.004 219 K CB 0.799 33.333 32.500 0.056 0.000 0.873 219 K HN 0.768 nan 8.250 nan 0.000 0.523 220 E N 0.929 121.161 120.200 0.053 0.000 2.649 220 E HA 0.095 4.444 4.350 -0.001 0.000 0.308 220 E C -1.518 175.137 176.600 0.091 0.000 1.017 220 E CA -0.354 56.076 56.400 0.050 0.000 0.848 220 E CB 1.154 30.885 29.700 0.052 0.000 1.240 220 E HN -0.103 nan 8.360 nan 0.000 0.421 221 I N 5.169 125.776 120.570 0.062 0.000 2.396 221 I HA 0.076 4.246 4.170 -0.001 0.000 0.289 221 I C 1.202 177.373 176.117 0.089 0.000 1.056 221 I CA 0.089 61.444 61.300 0.092 0.000 1.365 221 I CB 1.046 39.078 38.000 0.054 0.000 1.407 221 I HN 0.494 nan 8.210 nan 0.000 0.509 222 V N 4.986 124.965 119.914 0.108 0.000 2.436 222 V HA 0.032 4.151 4.120 -0.001 0.000 0.240 222 V C 0.938 177.075 176.094 0.072 0.000 1.040 222 V CA 1.109 63.455 62.300 0.077 0.000 1.052 222 V CB 0.162 32.024 31.823 0.065 0.000 0.707 222 V HN 0.908 nan 8.190 nan 0.000 0.469 223 S N -1.665 114.088 115.700 0.087 0.000 2.672 223 S HA 0.732 5.202 4.470 -0.001 0.000 0.271 223 S C -0.753 173.917 174.600 0.117 0.000 1.171 223 S CA -0.015 58.236 58.200 0.084 0.000 0.817 223 S CB 2.174 65.410 63.200 0.061 0.000 1.150 223 S HN 0.374 nan 8.310 nan 0.000 0.478 224 S N -0.259 115.513 115.700 0.120 0.000 2.565 224 S HA 0.764 5.234 4.470 -0.001 0.000 0.274 224 S C -1.816 172.877 174.600 0.155 0.000 1.144 224 S CA 0.073 58.376 58.200 0.173 0.000 0.849 224 S CB 0.985 64.304 63.200 0.197 0.000 1.103 224 S HN 2.152 nan 8.310 nan 0.000 0.455 225 S N 2.133 117.955 115.700 0.205 0.000 2.537 225 S HA 0.524 4.993 4.470 -0.001 0.000 0.271 225 S C -1.526 173.234 174.600 0.265 0.000 1.148 225 S CA -0.781 57.525 58.200 0.177 0.000 0.868 225 S CB 1.350 64.608 63.200 0.096 0.000 1.115 225 S HN 0.890 nan 8.310 nan 0.000 0.461 226 H N 1.812 120.943 119.070 0.102 0.000 2.887 226 H HA 0.601 5.156 4.556 -0.001 0.000 0.300 226 H C -1.425 174.005 175.328 0.170 0.000 1.038 226 H CA -0.862 55.241 56.048 0.092 0.000 1.352 226 H CB 0.364 30.090 29.762 -0.062 0.000 1.473 226 H HN 0.619 nan 8.280 nan 0.000 0.503 227 I N 6.277 126.949 120.570 0.171 0.000 2.406 227 I HA 0.142 4.311 4.170 -0.001 0.000 0.290 227 I C -0.790 175.421 176.117 0.157 0.000 0.999 227 I CA -1.174 60.183 61.300 0.095 0.000 1.124 227 I CB 1.911 39.944 38.000 0.055 0.000 1.289 227 I HN 0.379 nan 8.210 nan 0.000 0.441 228 L N 6.280 127.550 121.223 0.079 0.000 2.307 228 L HA 1.010 5.349 4.340 -0.001 0.000 0.284 228 L C -0.558 176.410 176.870 0.162 0.000 1.023 228 L CA -0.220 54.709 54.840 0.148 0.000 0.810 228 L CB 1.311 43.441 42.059 0.118 0.000 1.231 228 L HN 0.724 nan 8.230 nan 0.000 0.423 229 A N 2.738 125.671 122.820 0.187 0.000 2.604 229 A HA 0.683 5.003 4.320 -0.001 0.000 0.295 229 A C -1.658 175.999 177.584 0.122 0.000 1.067 229 A CA -0.722 51.354 52.037 0.064 0.000 0.683 229 A CB 1.065 20.131 19.000 0.110 0.000 1.281 229 A HN 0.684 nan 8.150 nan 0.000 0.407 230 D N 1.111 121.541 120.400 0.050 0.000 2.198 230 D HA 0.616 5.255 4.640 -0.001 0.000 0.245 230 D C -0.228 176.153 176.300 0.135 0.000 1.079 230 D CA 0.398 54.504 54.000 0.175 0.000 0.854 230 D CB 1.572 42.525 40.800 0.255 0.000 1.148 230 D HN 0.717 nan 8.370 nan 0.000 0.456 231 I N -1.775 118.909 120.570 0.190 0.000 3.074 231 I HA 0.595 4.765 4.170 -0.001 0.000 0.310 231 I C -1.295 174.951 176.117 0.215 0.000 1.153 231 I CA -0.919 60.465 61.300 0.140 0.000 0.993 231 I CB 2.007 40.042 38.000 0.058 0.000 1.237 231 I HN 0.167 nan 8.210 nan 0.000 0.443 232 I N 4.853 125.517 120.570 0.157 0.000 2.410 232 I HA 0.386 4.555 4.170 -0.001 0.000 0.286 232 I C -0.248 175.953 176.117 0.140 0.000 1.009 232 I CA -0.926 60.498 61.300 0.207 0.000 1.111 232 I CB 1.791 39.880 38.000 0.149 0.000 1.262 232 I HN 0.664 nan 8.210 nan 0.000 0.443 233 L N 7.361 128.688 121.223 0.174 0.000 2.456 233 L HA 0.553 4.893 4.340 -0.001 0.000 0.272 233 L C -2.328 174.623 176.870 0.135 0.000 1.189 233 L CA -1.076 53.813 54.840 0.083 0.000 0.846 233 L CB -0.072 42.007 42.059 0.033 0.000 1.111 233 L HN 0.307 nan 8.230 nan 0.000 0.475 234 P HA 0.322 nan 4.420 nan 0.000 0.281 234 P C -1.172 176.179 177.300 0.086 0.000 1.264 234 P CA -0.824 62.321 63.100 0.075 0.000 0.824 234 P CB 0.939 32.660 31.700 0.036 0.000 1.092 235 R N 0.474 121.014 120.500 0.065 0.000 2.537 235 R HA 0.454 4.793 4.340 -0.001 0.000 0.280 235 R C 0.179 176.498 176.300 0.032 0.000 1.058 235 R CA -0.100 56.035 56.100 0.058 0.000 1.057 235 R CB -0.034 30.294 30.300 0.047 0.000 0.973 235 R HN 0.615 nan 8.270 nan 0.000 0.438 236 A N 3.670 126.505 122.820 0.024 0.000 2.313 236 A HA 0.286 4.606 4.320 -0.001 0.000 0.261 236 A C -0.651 176.935 177.584 0.003 0.000 1.090 236 A CA -0.208 51.824 52.037 -0.008 0.000 0.807 236 A CB 0.586 19.567 19.000 -0.031 0.000 1.055 236 A HN 0.809 nan 8.150 nan 0.000 0.492 237 E N -0.040 120.159 120.200 -0.002 0.000 2.287 237 E HA 0.318 4.667 4.350 -0.001 0.000 0.274 237 E C -1.440 175.165 176.600 0.009 0.000 0.896 237 E CA -0.642 55.765 56.400 0.011 0.000 0.788 237 E CB 2.254 31.967 29.700 0.021 0.000 1.244 237 E HN 0.500 nan 8.360 nan 0.000 0.408 238 V N 5.946 125.867 119.914 0.012 0.000 2.585 238 V HA 0.080 4.199 4.120 -0.001 0.000 0.296 238 V C 0.684 176.788 176.094 0.015 0.000 1.035 238 V CA 0.798 63.105 62.300 0.011 0.000 1.084 238 V CB 0.096 31.927 31.823 0.013 0.000 0.953 238 V HN 0.712 nan 8.190 nan 0.000 0.483 239 I N 4.223 124.788 120.570 -0.008 0.000 4.403 239 I HA 0.490 4.659 4.170 -0.001 0.000 0.331 239 I C -0.134 176.042 176.117 0.099 0.000 1.327 239 I CA -0.256 61.044 61.300 0.000 0.000 1.175 239 I CB 0.472 38.367 38.000 -0.176 0.000 1.165 239 I HN 0.581 nan 8.210 nan 0.000 0.413 240 Y N 1.763 121.996 120.300 -0.112 0.000 2.333 240 Y HA 0.453 5.003 4.550 -0.001 0.000 0.319 240 Y C -2.058 173.784 175.900 -0.097 0.000 1.200 240 Y CA -1.102 56.936 58.100 -0.103 0.000 1.084 240 Y CB 1.380 39.733 38.460 -0.178 0.000 1.268 240 Y HN 0.014 nan 8.280 nan 0.000 0.422 241 D N 4.767 124.852 120.400 -0.525 0.000 2.427 241 D HA 0.164 4.804 4.640 -0.001 0.000 0.226 241 D C -0.007 176.000 176.300 -0.488 0.000 1.076 241 D CA -0.104 53.711 54.000 -0.307 0.000 0.849 241 D CB 0.670 41.361 40.800 -0.181 0.000 1.052 241 D HN 0.644 nan 8.370 nan 0.000 0.515 242 Y N 2.442 122.604 120.300 -0.231 0.000 2.497 242 Y HA -0.087 4.463 4.550 -0.001 0.000 0.292 242 Y C 1.716 177.562 175.900 -0.091 0.000 1.137 242 Y CA 0.408 58.449 58.100 -0.097 0.000 1.285 242 Y CB 0.202 38.707 38.460 0.075 0.000 0.991 242 Y HN 0.407 nan 8.280 nan 0.000 0.556 243 L N -0.712 120.535 121.223 0.040 0.000 2.357 243 L HA 0.039 4.379 4.340 -0.001 0.000 0.211 243 L C 1.376 178.227 176.870 -0.031 0.000 1.075 243 L CA 0.522 55.371 54.840 0.015 0.000 0.830 243 L CB -0.758 41.311 42.059 0.017 0.000 0.996 243 L HN -0.099 nan 8.230 nan 0.000 0.467 244 K N 0.000 120.354 120.400 -0.076 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 244 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 244 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543