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 3lcg_1_C DATA FIRST_RESID 3 DATA SEQUENCE TNLRGVMAAL LTPFDQQQAL DKASLRRLVQ FNIQQGIDGL YVGGSTGEAF DATA SEQUENCE VQSLSEREQV LEIVAEEAKG KIKLIAHVGC VSTAESQQLA ASAKRYGFDA DATA SEQUENCE VSAVTPFYYP FSFEEHCDHY RAIIDSADGL PMVVYNIPAL SGVKLTLDQI DATA SEQUENCE NTLVTLPGVG ALKQTSGDLY QMEQIRREHP DLVLYNGYDE IFASGLLAGA DATA SEQUENCE DGGIGSTYNI MGWRYQGIVK ALKEGDIQTA QKLQTECNKV IDLLIKTGLF DATA SEQUENCE RGLKTVLHYM DVVSVPLCRK PFGPVDEKYL PELKALAQQL MQER 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.716 174.700 0.027 0.000 1.109 3 T CA 0.000 62.114 62.100 0.023 0.000 1.349 3 T CB 0.000 68.883 68.868 0.025 0.000 0.612 4 N N -0.114 118.606 118.700 0.033 0.000 3.102 4 N HA 0.648 5.388 4.740 -0.001 0.000 0.299 4 N C -0.292 175.255 175.510 0.061 0.000 1.482 4 N CA -1.202 51.870 53.050 0.038 0.000 0.785 4 N CB 0.575 39.076 38.487 0.024 0.000 1.680 4 N HN 0.536 nan 8.380 nan 0.000 0.594 5 L N -0.983 120.283 121.223 0.072 0.000 2.667 5 L HA 0.345 4.684 4.340 -0.001 0.000 0.232 5 L C 0.244 177.211 176.870 0.163 0.000 1.138 5 L CA -0.257 54.667 54.840 0.139 0.000 0.921 5 L CB -0.256 41.912 42.059 0.182 0.000 1.180 5 L HN 0.275 nan 8.230 nan 0.000 0.487 6 R N 0.725 121.266 120.500 0.067 0.000 2.543 6 R HA 0.513 4.852 4.340 -0.001 0.000 0.277 6 R C 0.391 176.773 176.300 0.136 0.000 1.074 6 R CA 0.506 56.631 56.100 0.041 0.000 1.076 6 R CB 0.614 30.910 30.300 -0.005 0.000 0.993 6 R HN 0.180 nan 8.270 nan 0.000 0.459 7 G N 0.167 109.085 108.800 0.197 0.000 2.362 7 G HA2 0.057 4.017 3.960 -0.001 0.000 0.288 7 G HA3 0.057 4.017 3.960 -0.001 0.000 0.288 7 G C -1.695 173.375 174.900 0.284 0.000 1.305 7 G CA -1.016 44.209 45.100 0.208 0.000 0.910 7 G HN 0.374 nan 8.290 nan 0.000 0.518 8 V N 2.070 122.110 119.914 0.210 0.000 2.333 8 V HA 0.618 4.737 4.120 -0.001 0.000 0.274 8 V C 0.093 176.300 176.094 0.188 0.000 1.028 8 V CA -0.349 62.068 62.300 0.194 0.000 0.851 8 V CB 1.014 32.844 31.823 0.013 0.000 1.000 8 V HN 0.616 nan 8.190 nan 0.000 0.456 9 M N 4.190 123.933 119.600 0.238 0.000 2.311 9 M HA 0.653 5.133 4.480 -0.001 0.000 0.325 9 M C -0.049 176.304 176.300 0.089 0.000 1.061 9 M CA -0.545 54.824 55.300 0.115 0.000 0.957 9 M CB 1.730 34.305 32.600 -0.041 0.000 1.646 9 M HN 0.555 nan 8.290 nan 0.000 0.434 10 A N 2.521 125.394 122.820 0.090 0.000 2.363 10 A HA 0.713 5.032 4.320 -0.001 0.000 0.270 10 A C 0.325 177.835 177.584 -0.123 0.000 1.121 10 A CA -0.509 51.505 52.037 -0.040 0.000 0.800 10 A CB 0.281 19.316 19.000 0.059 0.000 1.052 10 A HN 0.950 nan 8.150 nan 0.000 0.493 11 A N 2.690 125.363 122.820 -0.244 0.000 2.343 11 A HA 0.494 4.814 4.320 -0.001 0.000 0.305 11 A C -0.005 177.510 177.584 -0.115 0.000 1.308 11 A CA -0.360 51.594 52.037 -0.139 0.000 0.949 11 A CB -0.408 18.463 19.000 -0.215 0.000 1.148 11 A HN 1.039 nan 8.150 nan 0.000 0.545 12 L N 3.243 124.424 121.223 -0.071 0.000 2.453 12 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 12 L C -0.073 176.698 176.870 -0.165 0.000 1.182 12 L CA 0.517 55.303 54.840 -0.090 0.000 0.858 12 L CB 0.296 42.320 42.059 -0.058 0.000 1.120 12 L HN 0.625 nan 8.230 nan 0.000 0.474 13 L N 3.632 124.748 121.223 -0.177 0.000 2.399 13 L HA 0.442 4.782 4.340 -0.001 0.000 0.265 13 L C 0.238 176.943 176.870 -0.275 0.000 1.089 13 L CA -0.435 54.248 54.840 -0.262 0.000 0.802 13 L CB 1.234 43.163 42.059 -0.217 0.000 1.180 13 L HN 0.544 nan 8.230 nan 0.000 0.454 14 T N 2.264 116.584 114.554 -0.389 0.000 2.821 14 T HA 0.341 4.691 4.350 -0.001 0.000 0.307 14 T C -2.487 171.711 174.700 -0.836 0.000 1.034 14 T CA -1.234 60.547 62.100 -0.532 0.000 0.953 14 T CB 1.151 69.685 68.868 -0.556 0.000 0.968 14 T HN 0.225 nan 8.240 nan 0.000 0.462 15 P HA 0.387 nan 4.420 nan 0.000 0.276 15 P C -0.873 176.106 177.300 -0.534 0.000 1.230 15 P CA -0.309 62.523 63.100 -0.446 0.000 0.776 15 P CB 0.387 31.956 31.700 -0.217 0.000 0.888 16 F N 0.986 120.915 119.950 -0.034 0.000 2.579 16 F HA 0.367 4.894 4.527 -0.001 0.000 0.324 16 F C 0.859 176.644 175.800 -0.026 0.000 1.058 16 F CA -0.685 57.300 58.000 -0.023 0.000 0.944 16 F CB 0.813 39.805 39.000 -0.013 0.000 1.245 16 F HN 0.271 nan 8.300 nan 0.000 0.477 17 D N -0.560 119.959 120.400 0.199 0.000 2.511 17 D HA 0.143 4.783 4.640 -0.001 0.000 0.276 17 D C 0.767 177.110 176.300 0.071 0.000 1.220 17 D CA -0.356 53.699 54.000 0.092 0.000 1.077 17 D CB 0.313 41.151 40.800 0.063 0.000 1.126 17 D HN 0.310 nan 8.370 nan 0.000 0.583 18 Q N -1.176 118.644 119.800 0.033 0.000 2.234 18 Q HA -0.118 4.221 4.340 -0.001 0.000 0.206 18 Q C 0.987 176.994 176.000 0.011 0.000 0.980 18 Q CA 1.207 57.020 55.803 0.016 0.000 0.869 18 Q CB -0.151 28.591 28.738 0.007 0.000 0.912 18 Q HN 0.528 nan 8.270 nan 0.000 0.436 19 Q N 0.233 120.040 119.800 0.013 0.000 2.212 19 Q HA 0.064 4.404 4.340 -0.001 0.000 0.213 19 Q C -0.059 175.922 176.000 -0.032 0.000 0.874 19 Q CA -0.056 55.743 55.803 -0.006 0.000 0.965 19 Q CB 0.661 29.398 28.738 -0.001 0.000 1.074 19 Q HN 0.309 nan 8.270 nan 0.000 0.473 20 Q N -2.014 117.761 119.800 -0.042 0.000 2.460 20 Q HA -0.197 4.143 4.340 -0.001 0.000 0.248 20 Q C -0.187 175.699 176.000 -0.190 0.000 0.847 20 Q CA 1.115 56.805 55.803 -0.188 0.000 1.214 20 Q CB -2.145 26.455 28.738 -0.230 0.000 1.523 20 Q HN 0.408 nan 8.270 nan 0.000 0.602 21 A N 0.587 123.422 122.820 0.025 0.000 2.295 21 A HA 0.625 4.945 4.320 -0.001 0.000 0.318 21 A C 0.157 177.914 177.584 0.289 0.000 1.134 21 A CA -0.573 51.526 52.037 0.103 0.000 0.827 21 A CB 0.715 19.750 19.000 0.059 0.000 1.136 21 A HN 0.247 nan 8.150 nan 0.000 0.493 22 L N 1.105 122.500 121.223 0.286 0.000 2.601 22 L HA 0.089 4.429 4.340 -0.001 0.000 0.277 22 L C -0.097 176.833 176.870 0.099 0.000 1.219 22 L CA 0.573 55.544 54.840 0.218 0.000 0.915 22 L CB 0.119 42.247 42.059 0.116 0.000 1.160 22 L HN 0.637 nan 8.230 nan 0.000 0.494 23 D N 4.324 124.745 120.400 0.034 0.000 2.500 23 D HA 0.121 4.760 4.640 -0.001 0.000 0.219 23 D C 0.881 177.165 176.300 -0.028 0.000 1.137 23 D CA -0.155 53.848 54.000 0.005 0.000 0.946 23 D CB 0.550 41.344 40.800 -0.009 0.000 1.022 23 D HN 0.633 nan 8.370 nan 0.000 0.518 24 K N 1.644 122.035 120.400 -0.014 0.000 2.044 24 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 24 K C 1.867 178.450 176.600 -0.028 0.000 1.049 24 K CA 1.598 57.871 56.287 -0.025 0.000 0.927 24 K CB 0.004 32.495 32.500 -0.016 0.000 0.713 24 K HN 0.388 nan 8.250 nan 0.000 0.443 25 A N 1.048 123.856 122.820 -0.020 0.000 1.902 25 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 25 A C 2.242 179.810 177.584 -0.026 0.000 1.181 25 A CA 1.931 53.956 52.037 -0.019 0.000 0.623 25 A CB -0.514 18.478 19.000 -0.012 0.000 0.818 25 A HN 0.195 nan 8.150 nan 0.000 0.443 26 S N -0.698 114.982 115.700 -0.035 0.000 2.406 26 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 26 S C 1.823 176.389 174.600 -0.057 0.000 1.020 26 S CA 1.172 59.344 58.200 -0.047 0.000 0.965 26 S CB -0.342 62.826 63.200 -0.054 0.000 0.798 26 S HN 0.500 nan 8.310 nan 0.000 0.488 27 L N 2.332 123.514 121.223 -0.067 0.000 2.046 27 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 27 L C 2.167 179.013 176.870 -0.040 0.000 1.077 27 L CA 1.729 56.526 54.840 -0.072 0.000 0.747 27 L CB -0.485 41.524 42.059 -0.083 0.000 0.896 27 L HN 0.114 nan 8.230 nan 0.000 0.432 28 R N -0.801 119.681 120.500 -0.031 0.000 2.081 28 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 28 R C 2.399 178.701 176.300 0.003 0.000 1.131 28 R CA 1.576 57.666 56.100 -0.016 0.000 0.960 28 R CB -0.379 29.911 30.300 -0.018 0.000 0.856 28 R HN 0.396 nan 8.270 nan 0.000 0.436 29 R N 0.404 120.903 120.500 -0.001 0.000 2.081 29 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 29 R C 2.286 178.621 176.300 0.059 0.000 1.131 29 R CA 1.058 57.167 56.100 0.016 0.000 0.960 29 R CB -0.399 29.889 30.300 -0.020 0.000 0.856 29 R HN 0.107 nan 8.270 nan 0.000 0.436 30 L N 0.668 121.912 121.223 0.035 0.000 2.056 30 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 30 L C 2.048 178.994 176.870 0.128 0.000 1.078 30 L CA 1.500 56.393 54.840 0.089 0.000 0.749 30 L CB -0.324 41.747 42.059 0.020 0.000 0.901 30 L HN -0.104 nan 8.230 nan 0.000 0.433 31 V N -0.433 119.518 119.914 0.061 0.000 2.261 31 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 31 V C 2.670 178.803 176.094 0.064 0.000 1.047 31 V CA 1.746 64.072 62.300 0.044 0.000 1.015 31 V CB -0.692 31.135 31.823 0.007 0.000 0.642 31 V HN 0.501 nan 8.190 nan 0.000 0.446 32 Q N -1.094 118.750 119.800 0.074 0.000 2.170 32 Q HA -0.173 4.166 4.340 -0.001 0.000 0.203 32 Q C 2.061 178.139 176.000 0.130 0.000 0.976 32 Q CA 1.598 57.448 55.803 0.077 0.000 0.858 32 Q CB -0.609 28.170 28.738 0.068 0.000 0.907 32 Q HN 0.657 nan 8.270 nan 0.000 0.433 33 F N 2.295 122.255 119.950 0.017 0.000 2.134 33 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 33 F C 1.835 177.671 175.800 0.060 0.000 1.097 33 F CA 1.156 59.179 58.000 0.038 0.000 1.264 33 F CB -0.282 38.743 39.000 0.042 0.000 1.001 33 F HN 0.096 nan 8.300 nan 0.000 0.479 34 N N 0.822 119.546 118.700 0.040 0.000 2.120 34 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 34 N C 2.140 177.617 175.510 -0.055 0.000 1.024 34 N CA 1.893 54.918 53.050 -0.041 0.000 0.852 34 N CB -0.389 38.122 38.487 0.040 0.000 1.003 34 N HN 0.354 nan 8.380 nan 0.000 0.424 35 I N 1.550 122.108 120.570 -0.019 0.000 2.208 35 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 35 I C 2.099 178.193 176.117 -0.039 0.000 1.097 35 I CA 1.022 62.311 61.300 -0.018 0.000 1.363 35 I CB -0.186 37.811 38.000 -0.005 0.000 1.051 35 I HN 0.089 nan 8.210 nan 0.000 0.413 36 Q N 0.392 120.155 119.800 -0.063 0.000 2.364 36 Q HA -0.173 4.167 4.340 -0.001 0.000 0.207 36 Q C 1.906 177.834 176.000 -0.121 0.000 0.970 36 Q CA 1.104 56.858 55.803 -0.080 0.000 0.888 36 Q CB -0.205 28.496 28.738 -0.062 0.000 0.951 36 Q HN 0.638 nan 8.270 nan 0.000 0.469 37 Q N -0.873 118.836 119.800 -0.153 0.000 2.451 37 Q HA 0.095 4.434 4.340 -0.001 0.000 0.206 37 Q C 0.568 176.578 176.000 0.017 0.000 0.947 37 Q CA 0.523 56.286 55.803 -0.066 0.000 0.937 37 Q CB 0.444 29.159 28.738 -0.040 0.000 1.025 37 Q HN 0.511 nan 8.270 nan 0.000 0.511 38 G N 1.526 110.320 108.800 -0.009 0.000 2.132 38 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 38 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 38 G C -0.070 174.843 174.900 0.022 0.000 1.000 38 G CA -0.219 44.888 45.100 0.011 0.000 0.693 38 G HN 0.287 nan 8.290 nan 0.000 0.515 39 I N 0.858 121.437 120.570 0.016 0.000 2.754 39 I HA 0.280 4.450 4.170 -0.001 0.000 0.285 39 I C 1.179 177.317 176.117 0.035 0.000 1.166 39 I CA -0.167 61.149 61.300 0.028 0.000 1.417 39 I CB 0.665 38.685 38.000 0.034 0.000 1.382 39 I HN 0.144 nan 8.210 nan 0.000 0.588 40 D N 4.737 125.168 120.400 0.053 0.000 2.289 40 D HA 0.185 4.825 4.640 -0.001 0.000 0.207 40 D C 0.582 176.916 176.300 0.056 0.000 0.966 40 D CA 0.960 54.996 54.000 0.059 0.000 0.868 40 D CB 0.318 41.169 40.800 0.085 0.000 0.943 40 D HN 0.677 nan 8.370 nan 0.000 0.514 41 G N -0.645 108.189 108.800 0.056 0.000 0.000 41 G HA2 0.498 4.458 3.960 -0.001 0.000 0.000 41 G HA3 0.498 4.458 3.960 -0.001 0.000 0.000 41 G C -1.997 172.929 174.900 0.043 0.000 0.000 41 G CA -0.811 44.316 45.100 0.043 0.000 0.000 41 G HN 0.026 nan 8.290 nan 0.000 0.000 42 L N -0.174 121.073 121.223 0.040 0.000 2.401 42 L HA 0.516 4.855 4.340 -0.001 0.000 0.266 42 L C -1.509 175.416 176.870 0.092 0.000 0.991 42 L CA -0.964 53.905 54.840 0.049 0.000 0.818 42 L CB 2.710 44.787 42.059 0.031 0.000 1.321 42 L HN 0.635 nan 8.230 nan 0.000 0.413 43 Y N 2.960 123.210 120.300 -0.084 0.000 2.369 43 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 43 Y C -0.742 175.118 175.900 -0.066 0.000 0.961 43 Y CA -0.610 57.428 58.100 -0.104 0.000 1.186 43 Y CB 1.181 39.500 38.460 -0.235 0.000 1.139 43 Y HN 0.207 nan 8.280 nan 0.000 0.494 44 V N 5.164 124.956 119.914 -0.203 0.000 2.513 44 V HA 0.621 4.740 4.120 -0.001 0.000 0.299 44 V C 0.663 176.611 176.094 -0.243 0.000 1.035 44 V CA -0.202 62.012 62.300 -0.144 0.000 0.889 44 V CB 1.187 33.032 31.823 0.037 0.000 0.988 44 V HN 1.008 nan 8.190 nan 0.000 0.440 45 G N 3.030 111.723 108.800 -0.178 0.000 2.132 45 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.234 45 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.234 45 G C 0.433 175.261 174.900 -0.120 0.000 0.989 45 G CA 0.101 45.113 45.100 -0.148 0.000 0.676 45 G HN 1.323 nan 8.290 nan 0.000 0.522 46 G N -0.478 108.203 108.800 -0.197 0.000 2.543 46 G HA2 0.583 4.543 3.960 -0.001 0.000 0.267 46 G HA3 0.583 4.543 3.960 -0.001 0.000 0.267 46 G C 1.320 176.102 174.900 -0.197 0.000 1.406 46 G CA 0.957 45.905 45.100 -0.252 0.000 1.048 46 G HN 0.647 nan 8.290 nan 0.000 0.548 47 S N -0.583 115.143 115.700 0.044 0.000 2.365 47 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 47 S C 2.463 177.036 174.600 -0.045 0.000 1.039 47 S CA 2.051 60.380 58.200 0.215 0.000 1.033 47 S CB -0.579 62.858 63.200 0.394 0.000 0.887 47 S HN 0.593 nan 8.310 nan 0.000 0.447 48 T N 1.323 115.736 114.554 -0.235 0.000 2.881 48 T HA -0.026 4.324 4.350 -0.001 0.000 0.270 48 T C 1.760 176.019 174.700 -0.735 0.000 1.068 48 T CA 1.236 62.859 62.100 -0.795 0.000 1.131 48 T CB -0.491 68.138 68.868 -0.398 0.000 0.871 48 T HN 0.567 nan 8.240 nan 0.000 0.479 49 G N 0.409 108.977 108.800 -0.388 0.000 3.088 49 G HA2 0.138 4.097 3.960 -0.001 0.000 0.212 49 G HA3 0.138 4.097 3.960 -0.001 0.000 0.212 49 G C 0.195 174.973 174.900 -0.203 0.000 1.173 49 G CA -0.194 44.729 45.100 -0.296 0.000 0.779 49 G HN 0.573 nan 8.290 nan 0.000 0.540 50 E N -1.480 118.609 120.200 -0.186 0.000 2.586 50 E HA -0.305 4.044 4.350 -0.001 0.000 0.259 50 E C 1.722 178.349 176.600 0.045 0.000 1.107 50 E CA 0.071 56.515 56.400 0.073 0.000 0.754 50 E CB -1.406 28.442 29.700 0.247 0.000 1.335 50 E HN 0.520 nan 8.360 nan 0.000 0.411 51 A N -0.196 122.517 122.820 -0.179 0.000 1.978 51 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 51 A C 1.441 178.881 177.584 -0.240 0.000 1.170 51 A CA 1.398 53.268 52.037 -0.278 0.000 0.636 51 A CB -0.378 18.335 19.000 -0.478 0.000 0.810 51 A HN 0.309 nan 8.150 nan 0.000 0.448 52 F N -0.606 119.462 119.950 0.196 0.000 2.802 52 F HA 0.102 4.628 4.527 -0.000 0.000 0.300 52 F C 1.457 177.353 175.800 0.160 0.000 1.168 52 F CA 0.725 58.848 58.000 0.205 0.000 1.433 52 F CB -0.021 39.114 39.000 0.226 0.000 1.115 52 F HN 0.149 nan 8.300 nan 0.000 0.582 53 V N -3.110 116.948 119.914 0.240 0.000 2.991 53 V HA 0.379 4.498 4.120 -0.001 0.000 0.355 53 V C -0.125 176.033 176.094 0.107 0.000 1.384 53 V CA -0.316 62.086 62.300 0.169 0.000 1.171 53 V CB -0.626 31.304 31.823 0.179 0.000 1.190 53 V HN 0.123 nan 8.190 nan 0.000 0.540 54 Q N 1.138 121.000 119.800 0.104 0.000 2.413 54 Q HA 0.669 5.009 4.340 -0.001 0.000 0.276 54 Q C -0.098 175.940 176.000 0.063 0.000 1.099 54 Q CA -0.331 55.518 55.803 0.077 0.000 0.814 54 Q CB 2.688 31.475 28.738 0.082 0.000 1.379 54 Q HN 0.643 nan 8.270 nan 0.000 0.436 55 S N 0.401 116.130 115.700 0.048 0.000 2.645 55 S HA 0.312 4.781 4.470 -0.001 0.000 0.266 55 S C 1.147 175.767 174.600 0.032 0.000 1.258 55 S CA -0.663 57.561 58.200 0.039 0.000 0.990 55 S CB 0.468 63.685 63.200 0.029 0.000 0.967 55 S HN 0.672 nan 8.310 nan 0.000 0.556 56 L N 0.901 122.140 121.223 0.025 0.000 2.017 56 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 56 L C 3.093 179.972 176.870 0.016 0.000 1.073 56 L CA 1.694 56.542 54.840 0.014 0.000 0.745 56 L CB -0.946 41.117 42.059 0.006 0.000 0.894 56 L HN 0.924 nan 8.230 nan 0.000 0.432 57 S N -0.233 115.480 115.700 0.021 0.000 2.370 57 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 57 S C 1.809 176.429 174.600 0.033 0.000 1.033 57 S CA 1.643 59.860 58.200 0.029 0.000 1.011 57 S CB -0.115 63.100 63.200 0.025 0.000 0.852 57 S HN 0.450 nan 8.310 nan 0.000 0.457 58 E N 0.239 120.460 120.200 0.034 0.000 2.106 58 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 58 E C 2.511 179.131 176.600 0.032 0.000 0.984 58 E CA 0.850 57.276 56.400 0.043 0.000 0.806 58 E CB -0.111 29.626 29.700 0.063 0.000 0.750 58 E HN 0.479 nan 8.360 nan 0.000 0.458 59 R N 0.951 121.462 120.500 0.019 0.000 2.075 59 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 59 R C 2.215 178.515 176.300 -0.001 0.000 1.126 59 R CA 1.270 57.365 56.100 -0.008 0.000 0.963 59 R CB -0.127 30.156 30.300 -0.030 0.000 0.858 59 R HN 0.232 nan 8.270 nan 0.000 0.435 60 E N 0.639 120.857 120.200 0.031 0.000 2.077 60 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 60 E C 2.079 178.729 176.600 0.082 0.000 0.989 60 E CA 1.017 57.482 56.400 0.109 0.000 0.800 60 E CB -0.081 29.699 29.700 0.135 0.000 0.746 60 E HN 0.360 nan 8.360 nan 0.000 0.452 61 Q N 0.944 120.762 119.800 0.031 0.000 2.096 61 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 61 Q C 2.261 178.233 176.000 -0.047 0.000 0.982 61 Q CA 1.516 57.309 55.803 -0.018 0.000 0.850 61 Q CB 0.096 28.835 28.738 0.001 0.000 0.901 61 Q HN 0.141 nan 8.270 nan 0.000 0.422 62 V N 1.016 120.917 119.914 -0.023 0.000 2.358 62 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 62 V C 2.366 178.458 176.094 -0.003 0.000 1.047 62 V CA 1.531 63.814 62.300 -0.028 0.000 1.035 62 V CB -0.528 31.273 31.823 -0.036 0.000 0.658 62 V HN 0.395 nan 8.190 nan 0.000 0.452 63 L N -0.132 121.101 121.223 0.016 0.000 2.012 63 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 63 L C 2.614 179.552 176.870 0.113 0.000 1.073 63 L CA 2.236 57.155 54.840 0.131 0.000 0.748 63 L CB -0.634 41.441 42.059 0.027 0.000 0.891 63 L HN 0.438 nan 8.230 nan 0.000 0.431 64 E N 0.771 120.775 120.200 -0.326 0.000 2.051 64 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 64 E C 2.300 178.726 176.600 -0.290 0.000 0.991 64 E CA 1.322 57.286 56.400 -0.727 0.000 0.799 64 E CB -0.032 29.118 29.700 -0.917 0.000 0.748 64 E HN 0.457 nan 8.360 nan 0.000 0.449 65 I N 0.404 120.875 120.570 -0.165 0.000 2.252 65 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 65 I C 2.343 178.418 176.117 -0.070 0.000 1.102 65 I CA 0.610 61.849 61.300 -0.101 0.000 1.385 65 I CB -0.115 37.842 38.000 -0.071 0.000 1.064 65 I HN 0.083 nan 8.210 nan 0.000 0.414 66 V N 1.122 121.019 119.914 -0.029 0.000 2.407 66 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 66 V C 2.730 178.762 176.094 -0.104 0.000 1.055 66 V CA 1.926 64.211 62.300 -0.026 0.000 1.049 66 V CB -0.998 30.858 31.823 0.054 0.000 0.662 66 V HN 0.486 nan 8.190 nan 0.000 0.455 67 A N -0.255 122.486 122.820 -0.131 0.000 1.902 67 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 67 A C 2.170 179.668 177.584 -0.144 0.000 1.181 67 A CA 1.859 53.753 52.037 -0.237 0.000 0.623 67 A CB -0.464 18.447 19.000 -0.148 0.000 0.818 67 A HN 0.623 nan 8.150 nan 0.000 0.443 68 E N -0.451 119.684 120.200 -0.108 0.000 2.110 68 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 68 E C 1.876 178.435 176.600 -0.068 0.000 0.988 68 E CA 1.192 57.544 56.400 -0.080 0.000 0.804 68 E CB -0.071 29.583 29.700 -0.076 0.000 0.745 68 E HN 0.561 nan 8.360 nan 0.000 0.458 69 E N -0.376 119.783 120.200 -0.069 0.000 2.170 69 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 69 E C 1.321 177.887 176.600 -0.056 0.000 0.981 69 E CA 0.864 57.232 56.400 -0.052 0.000 0.830 69 E CB 0.407 30.083 29.700 -0.041 0.000 0.775 69 E HN 0.202 nan 8.360 nan 0.000 0.470 70 A N 0.622 123.391 122.820 -0.085 0.000 2.551 70 A HA 0.104 4.424 4.320 -0.001 0.000 0.252 70 A C 0.864 178.381 177.584 -0.112 0.000 1.199 70 A CA -0.359 51.627 52.037 -0.086 0.000 0.972 70 A CB 0.204 19.157 19.000 -0.079 0.000 1.153 70 A HN -0.029 nan 8.150 nan 0.000 0.559 71 K N 0.568 120.882 120.400 -0.143 0.000 2.472 71 K HA 0.301 4.620 4.320 -0.001 0.000 0.280 71 K C 1.196 177.745 176.600 -0.086 0.000 1.028 71 K CA 1.205 57.403 56.287 -0.148 0.000 1.045 71 K CB -0.126 32.287 32.500 -0.146 0.000 0.902 71 K HN 0.893 nan 8.250 nan 0.000 0.478 72 G N 3.673 112.430 108.800 -0.072 0.000 2.195 72 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.246 72 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.246 72 G C 0.705 175.585 174.900 -0.033 0.000 0.984 72 G CA 0.587 45.661 45.100 -0.042 0.000 0.633 72 G HN 0.698 nan 8.290 nan 0.000 0.525 73 K N -0.329 120.047 120.400 -0.040 0.000 2.262 73 K HA 0.485 4.805 4.320 -0.001 0.000 0.200 73 K C 1.286 177.874 176.600 -0.021 0.000 1.058 73 K CA 1.193 57.464 56.287 -0.027 0.000 0.974 73 K CB 0.469 32.951 32.500 -0.029 0.000 0.910 73 K HN 0.706 nan 8.250 nan 0.000 0.484 74 I N -2.083 118.469 120.570 -0.031 0.000 3.191 74 I HA 0.427 4.596 4.170 -0.001 0.000 0.313 74 I C -1.164 174.938 176.117 -0.025 0.000 1.193 74 I CA -1.466 59.824 61.300 -0.016 0.000 0.968 74 I CB 1.577 39.571 38.000 -0.009 0.000 1.262 74 I HN -0.335 nan 8.210 nan 0.000 0.456 75 K N 2.571 122.973 120.400 0.003 0.000 2.326 75 K HA 0.546 4.865 4.320 -0.001 0.000 0.275 75 K C -0.944 175.654 176.600 -0.004 0.000 1.018 75 K CA -0.153 56.142 56.287 0.012 0.000 0.962 75 K CB 1.006 33.541 32.500 0.060 0.000 0.953 75 K HN 0.541 nan 8.250 nan 0.000 0.475 76 L N 4.456 125.666 121.223 -0.021 0.000 2.372 76 L HA 0.490 4.830 4.340 -0.001 0.000 0.274 76 L C -0.281 176.718 176.870 0.215 0.000 0.988 76 L CA -0.543 54.284 54.840 -0.021 0.000 0.833 76 L CB 1.221 43.018 42.059 -0.437 0.000 1.236 76 L HN 0.394 nan 8.230 nan 0.000 0.410 77 I N 2.862 123.581 120.570 0.249 0.000 2.378 77 I HA 0.528 4.697 4.170 -0.001 0.000 0.291 77 I C 0.225 176.384 176.117 0.070 0.000 0.992 77 I CA -0.493 60.928 61.300 0.203 0.000 1.154 77 I CB 2.037 40.132 38.000 0.158 0.000 1.315 77 I HN 0.616 nan 8.210 nan 0.000 0.448 78 A N 5.911 128.688 122.820 -0.072 0.000 2.249 78 A HA 0.276 4.596 4.320 -0.001 0.000 0.314 78 A C -0.390 176.967 177.584 -0.378 0.000 1.290 78 A CA -0.401 51.377 52.037 -0.431 0.000 0.893 78 A CB 0.059 18.527 19.000 -0.886 0.000 1.165 78 A HN 0.794 nan 8.150 nan 0.000 0.530 79 H N 3.772 122.522 119.070 -0.532 0.000 2.864 79 H HA 0.284 4.840 4.556 -0.000 0.000 0.281 79 H C 0.416 175.617 175.328 -0.212 0.000 1.093 79 H CA 0.560 56.380 56.048 -0.381 0.000 1.453 79 H CB 1.266 30.750 29.762 -0.464 0.000 1.462 79 H HN 0.538 nan 8.280 nan 0.000 0.480 80 V N 2.648 122.211 119.914 -0.585 0.000 3.483 80 V HA 0.392 4.512 4.120 -0.001 0.000 0.301 80 V C 1.094 176.967 176.094 -0.370 0.000 1.389 80 V CA 0.069 62.133 62.300 -0.393 0.000 1.101 80 V CB -0.065 31.594 31.823 -0.273 0.000 0.971 80 V HN 0.680 nan 8.190 nan 0.000 0.434 81 G N -0.075 108.311 108.800 -0.690 0.000 2.340 81 G HA2 0.405 4.365 3.960 -0.001 0.000 0.245 81 G HA3 0.405 4.365 3.960 -0.001 0.000 0.245 81 G C -0.329 174.731 174.900 0.267 0.000 1.294 81 G CA 0.435 45.464 45.100 -0.118 0.000 0.896 81 G HN 0.549 nan 8.290 nan 0.000 0.522 82 C N 0.937 120.379 119.300 0.237 0.000 3.213 82 C HA 0.360 4.819 4.460 -0.001 0.000 0.319 82 C C 1.670 176.693 174.990 0.055 0.000 1.386 82 C CA -0.546 58.608 59.018 0.227 0.000 1.494 82 C CB 1.500 29.311 27.740 0.118 0.000 1.905 82 C HN 0.548 nan 8.230 nan 0.000 0.456 83 V N 1.151 120.978 119.914 -0.144 0.000 2.358 83 V HA -0.079 4.040 4.120 -0.001 0.000 0.246 83 V C 1.364 177.386 176.094 -0.120 0.000 1.047 83 V CA 1.981 64.115 62.300 -0.277 0.000 1.035 83 V CB -0.359 31.276 31.823 -0.314 0.000 0.658 83 V HN 0.882 nan 8.190 nan 0.000 0.452 84 S N -0.296 115.387 115.700 -0.027 0.000 2.531 84 S HA 0.037 4.507 4.470 -0.001 0.000 0.279 84 S C 1.347 175.976 174.600 0.050 0.000 1.305 84 S CA 0.176 58.374 58.200 -0.004 0.000 1.058 84 S CB 1.273 64.474 63.200 0.001 0.000 0.899 84 S HN 0.480 nan 8.310 nan 0.000 0.493 85 T N 5.223 119.797 114.554 0.034 0.000 2.770 85 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 85 T C 2.169 176.812 174.700 -0.095 0.000 1.039 85 T CA 1.343 63.430 62.100 -0.022 0.000 1.142 85 T CB -0.636 68.206 68.868 -0.043 0.000 0.868 85 T HN 0.795 nan 8.240 nan 0.000 0.435 86 A N 1.878 124.659 122.820 -0.065 0.000 1.908 86 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 86 A C 2.205 179.752 177.584 -0.061 0.000 1.181 86 A CA 1.726 53.724 52.037 -0.065 0.000 0.627 86 A CB -0.575 18.396 19.000 -0.048 0.000 0.818 86 A HN 0.589 nan 8.150 nan 0.000 0.445 87 E N -0.145 120.030 120.200 -0.041 0.000 2.072 87 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 87 E C 2.290 178.857 176.600 -0.056 0.000 0.985 87 E CA 1.240 57.619 56.400 -0.034 0.000 0.801 87 E CB -0.197 29.500 29.700 -0.005 0.000 0.750 87 E HN 0.587 nan 8.360 nan 0.000 0.452 88 S N 1.227 116.886 115.700 -0.068 0.000 2.382 88 S HA -0.198 4.272 4.470 -0.001 0.000 0.228 88 S C 1.953 176.463 174.600 -0.149 0.000 1.027 88 S CA 1.054 59.185 58.200 -0.115 0.000 0.991 88 S CB -0.166 62.934 63.200 -0.166 0.000 0.823 88 S HN 0.272 nan 8.310 nan 0.000 0.469 89 Q N 0.729 120.442 119.800 -0.145 0.000 2.124 89 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 89 Q C 2.422 178.352 176.000 -0.117 0.000 0.977 89 Q CA 1.197 56.919 55.803 -0.136 0.000 0.850 89 Q CB -0.185 28.480 28.738 -0.122 0.000 0.901 89 Q HN 0.604 nan 8.270 nan 0.000 0.429 90 Q N 0.717 120.458 119.800 -0.100 0.000 2.084 90 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 90 Q C 2.023 177.953 176.000 -0.117 0.000 0.978 90 Q CA 1.081 56.828 55.803 -0.093 0.000 0.844 90 Q CB -0.014 28.684 28.738 -0.068 0.000 0.898 90 Q HN 0.399 nan 8.270 nan 0.000 0.426 91 L N 0.092 121.242 121.223 -0.121 0.000 2.141 91 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 91 L C 2.572 179.327 176.870 -0.193 0.000 1.094 91 L CA 0.793 55.544 54.840 -0.149 0.000 0.763 91 L CB -0.591 41.380 42.059 -0.146 0.000 0.908 91 L HN 0.291 nan 8.230 nan 0.000 0.437 92 A N 0.280 122.995 122.820 -0.175 0.000 1.877 92 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 92 A C 2.561 180.046 177.584 -0.165 0.000 1.186 92 A CA 1.678 53.614 52.037 -0.168 0.000 0.620 92 A CB -0.669 18.247 19.000 -0.141 0.000 0.822 92 A HN 0.378 nan 8.150 nan 0.000 0.443 93 A N -0.531 122.195 122.820 -0.155 0.000 1.933 93 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 93 A C 2.439 179.884 177.584 -0.232 0.000 1.175 93 A CA 2.145 54.089 52.037 -0.155 0.000 0.628 93 A CB -0.822 18.101 19.000 -0.129 0.000 0.814 93 A HN 0.458 nan 8.150 nan 0.000 0.444 94 S N -0.168 115.354 115.700 -0.297 0.000 2.368 94 S HA 0.003 4.473 4.470 -0.001 0.000 0.224 94 S C 2.326 176.531 174.600 -0.659 0.000 1.029 94 S CA 1.065 58.934 58.200 -0.553 0.000 0.988 94 S CB -0.481 62.459 63.200 -0.432 0.000 0.838 94 S HN 0.806 nan 8.310 nan 0.000 0.462 95 A N 1.895 124.493 122.820 -0.371 0.000 1.940 95 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 95 A C 1.997 179.560 177.584 -0.035 0.000 1.176 95 A CA 2.144 54.023 52.037 -0.265 0.000 0.631 95 A CB -0.543 18.240 19.000 -0.361 0.000 0.814 95 A HN 0.397 nan 8.150 nan 0.000 0.446 96 K N 0.197 120.537 120.400 -0.100 0.000 2.026 96 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 96 K C 2.173 178.752 176.600 -0.034 0.000 1.048 96 K CA 1.859 58.126 56.287 -0.033 0.000 0.929 96 K CB -0.426 32.037 32.500 -0.062 0.000 0.713 96 K HN 0.395 nan 8.250 nan 0.000 0.439 97 R N -0.968 119.437 120.500 -0.158 0.000 2.105 97 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 97 R C 1.432 177.740 176.300 0.013 0.000 1.135 97 R CA 1.671 57.682 56.100 -0.148 0.000 0.967 97 R CB -0.284 29.827 30.300 -0.315 0.000 0.861 97 R HN 0.294 nan 8.270 nan 0.000 0.442 98 Y N -0.686 119.683 120.300 0.117 0.000 2.546 98 Y HA 0.246 4.795 4.550 -0.001 0.000 0.287 98 Y C 1.458 177.441 175.900 0.139 0.000 1.158 98 Y CA 0.427 58.623 58.100 0.160 0.000 1.307 98 Y CB -0.048 38.586 38.460 0.290 0.000 1.036 98 Y HN 0.368 nan 8.280 nan 0.000 0.532 99 G N -0.583 108.373 108.800 0.259 0.000 2.171 99 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.238 99 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.238 99 G C -0.120 174.840 174.900 0.099 0.000 1.039 99 G CA -0.502 44.680 45.100 0.136 0.000 0.759 99 G HN 0.135 nan 8.290 nan 0.000 0.501 100 F N 0.454 120.433 119.950 0.048 0.000 2.440 100 F HA 0.351 4.877 4.527 -0.001 0.000 0.323 100 F C 1.638 177.451 175.800 0.022 0.000 1.192 100 F CA 0.049 58.069 58.000 0.032 0.000 1.252 100 F CB 0.583 39.596 39.000 0.021 0.000 1.214 100 F HN 0.043 nan 8.300 nan 0.000 0.578 101 D N 0.593 121.090 120.400 0.161 0.000 2.333 101 D HA 0.260 4.899 4.640 -0.001 0.000 0.208 101 D C 0.216 176.593 176.300 0.129 0.000 0.984 101 D CA 0.740 54.806 54.000 0.110 0.000 0.873 101 D CB 0.424 41.268 40.800 0.074 0.000 0.935 101 D HN 0.399 nan 8.370 nan 0.000 0.521 102 A N 0.066 122.988 122.820 0.170 0.000 2.566 102 A HA 0.513 4.832 4.320 -0.001 0.000 0.290 102 A C -0.970 176.674 177.584 0.100 0.000 1.071 102 A CA -0.683 51.431 52.037 0.128 0.000 0.658 102 A CB 1.041 20.124 19.000 0.138 0.000 1.285 102 A HN -0.044 nan 8.150 nan 0.000 0.427 103 V N -1.867 118.080 119.914 0.056 0.000 3.103 103 V HA 1.015 5.135 4.120 -0.001 0.000 0.318 103 V C -0.031 176.093 176.094 0.049 0.000 1.114 103 V CA -0.202 62.091 62.300 -0.012 0.000 1.020 103 V CB 1.530 33.324 31.823 -0.048 0.000 1.085 103 V HN 1.878 nan 8.190 nan 0.000 0.446 104 S N 0.080 115.790 115.700 0.017 0.000 2.550 104 S HA 0.880 5.349 4.470 -0.001 0.000 0.270 104 S C -1.006 173.675 174.600 0.134 0.000 1.145 104 S CA 0.090 58.399 58.200 0.182 0.000 0.852 104 S CB 1.628 65.016 63.200 0.314 0.000 1.119 104 S HN 2.325 nan 8.310 nan 0.000 0.465 105 A N 2.357 125.413 122.820 0.394 0.000 2.465 105 A HA 0.683 5.003 4.320 -0.001 0.000 0.292 105 A C -0.592 177.404 177.584 0.688 0.000 1.041 105 A CA -0.503 51.739 52.037 0.340 0.000 0.718 105 A CB 1.297 20.358 19.000 0.103 0.000 1.266 105 A HN 1.233 nan 8.150 nan 0.000 0.403 106 V N 2.792 123.220 119.914 0.856 0.000 2.811 106 V HA 0.488 4.608 4.120 -0.001 0.000 0.302 106 V C 0.989 177.329 176.094 0.410 0.000 1.063 106 V CA 0.659 63.299 62.300 0.566 0.000 1.088 106 V CB 1.282 33.358 31.823 0.422 0.000 0.982 106 V HN 1.356 nan 8.190 nan 0.000 0.485 107 T N 6.419 121.166 114.554 0.323 0.000 2.871 107 T HA 0.184 4.534 4.350 -0.001 0.000 0.296 107 T C -2.352 172.526 174.700 0.298 0.000 0.998 107 T CA -0.911 61.357 62.100 0.280 0.000 1.162 107 T CB 0.433 69.382 68.868 0.136 0.000 0.947 107 T HN 0.743 nan 8.240 nan 0.000 0.536 108 P HA 0.104 nan 4.420 nan 0.000 0.262 108 P C -0.347 177.145 177.300 0.321 0.000 1.182 108 P CA -0.159 62.933 63.100 -0.013 0.000 0.761 108 P CB 0.137 31.503 31.700 -0.557 0.000 0.795 109 F N 1.872 121.941 119.950 0.197 0.000 2.544 109 F HA 0.507 5.034 4.527 -0.000 0.000 0.378 109 F C 1.730 177.636 175.800 0.176 0.000 1.112 109 F CA -1.320 56.772 58.000 0.153 0.000 1.115 109 F CB -0.590 38.413 39.000 0.005 0.000 1.436 109 F HN 0.435 nan 8.300 nan 0.000 0.496 110 Y N -1.273 119.121 120.300 0.157 0.000 2.736 110 Y HA -0.392 4.158 4.550 -0.000 0.000 0.479 110 Y C -0.305 175.447 175.900 -0.247 0.000 1.110 110 Y CA 1.550 59.583 58.100 -0.112 0.000 2.900 110 Y CB -1.722 36.553 38.460 -0.308 0.000 1.048 110 Y HN 0.514 nan 8.280 nan 0.000 0.588 111 Y N 3.693 123.955 120.300 -0.062 0.000 2.346 111 Y HA 0.384 4.933 4.550 -0.001 0.000 0.330 111 Y C -1.982 173.477 175.900 -0.735 0.000 1.178 111 Y CA -2.116 55.712 58.100 -0.453 0.000 1.331 111 Y CB -0.123 37.935 38.460 -0.669 0.000 1.253 111 Y HN -0.018 nan 8.280 nan 0.000 0.529 112 P HA 0.189 nan 4.420 nan 0.000 0.287 112 P C -1.237 175.797 177.300 -0.443 0.000 1.294 112 P CA -0.031 62.899 63.100 -0.284 0.000 0.776 112 P CB 0.291 31.907 31.700 -0.140 0.000 0.889 113 F N 0.508 120.469 119.950 0.019 0.000 2.522 113 F HA 0.410 4.937 4.527 -0.001 0.000 0.324 113 F C 1.162 176.953 175.800 -0.016 0.000 1.077 113 F CA -0.663 57.263 58.000 -0.124 0.000 0.944 113 F CB 1.256 39.975 39.000 -0.468 0.000 1.175 113 F HN 0.186 nan 8.300 nan 0.000 0.468 114 S N 1.712 117.529 115.700 0.194 0.000 2.600 114 S HA 0.095 4.564 4.470 -0.001 0.000 0.265 114 S C 0.874 175.663 174.600 0.315 0.000 1.325 114 S CA -0.418 57.912 58.200 0.217 0.000 1.002 114 S CB 0.330 63.618 63.200 0.147 0.000 0.921 114 S HN 0.599 nan 8.310 nan 0.000 0.554 115 F N 1.227 121.310 119.950 0.222 0.000 2.171 115 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 115 F C 2.413 178.337 175.800 0.206 0.000 1.090 115 F CA 1.953 60.110 58.000 0.261 0.000 1.293 115 F CB -0.581 38.516 39.000 0.163 0.000 1.013 115 F HN 0.955 nan 8.300 nan 0.000 0.486 116 E N 0.140 120.378 120.200 0.064 0.000 2.110 116 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 116 E C 1.972 178.520 176.600 -0.087 0.000 0.988 116 E CA 1.728 58.096 56.400 -0.054 0.000 0.804 116 E CB -0.246 29.475 29.700 0.034 0.000 0.745 116 E HN 0.617 nan 8.360 nan 0.000 0.458 117 E N -0.547 119.622 120.200 -0.052 0.000 2.106 117 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 117 E C 2.182 178.661 176.600 -0.200 0.000 0.984 117 E CA 0.806 57.129 56.400 -0.129 0.000 0.806 117 E CB -0.102 29.527 29.700 -0.119 0.000 0.750 117 E HN 0.430 nan 8.360 nan 0.000 0.458 118 H N -0.079 118.930 119.070 -0.101 0.000 2.357 118 H HA -0.073 4.482 4.556 -0.000 0.000 0.301 118 H C 2.357 177.678 175.328 -0.011 0.000 1.082 118 H CA 1.071 57.078 56.048 -0.069 0.000 1.342 118 H CB -0.328 29.458 29.762 0.040 0.000 1.389 118 H HN 0.266 nan 8.280 nan 0.000 0.511 119 C N 0.901 120.145 119.300 -0.093 0.000 2.432 119 C HA -0.119 4.341 4.460 -0.001 0.000 0.277 119 C C 2.452 177.457 174.990 0.025 0.000 1.249 119 C CA 0.849 59.818 59.018 -0.082 0.000 1.725 119 C CB -0.537 27.032 27.740 -0.284 0.000 2.028 119 C HN 0.555 nan 8.230 nan 0.000 0.477 120 D N -0.801 119.582 120.400 -0.028 0.000 2.178 120 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 120 D C 1.730 178.016 176.300 -0.024 0.000 0.980 120 D CA 1.389 55.373 54.000 -0.027 0.000 0.842 120 D CB -0.587 40.183 40.800 -0.050 0.000 0.948 120 D HN 0.665 nan 8.370 nan 0.000 0.472 121 H N -0.437 118.542 119.070 -0.151 0.000 2.293 121 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 121 H C 1.709 176.915 175.328 -0.204 0.000 1.082 121 H CA 1.713 57.618 56.048 -0.238 0.000 1.308 121 H CB -0.311 29.233 29.762 -0.365 0.000 1.375 121 H HN 0.114 nan 8.280 nan 0.000 0.495 122 Y N 0.544 120.838 120.300 -0.010 0.000 2.224 122 Y HA -0.121 4.428 4.550 -0.001 0.000 0.289 122 Y C 2.764 178.613 175.900 -0.085 0.000 1.146 122 Y CA 1.496 59.566 58.100 -0.051 0.000 1.182 122 Y CB -0.175 38.300 38.460 0.025 0.000 0.983 122 Y HN 0.157 nan 8.280 nan 0.000 0.524 123 R N -0.366 120.179 120.500 0.075 0.000 2.083 123 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 123 R C 2.521 178.798 176.300 -0.038 0.000 1.137 123 R CA 1.269 57.379 56.100 0.017 0.000 0.951 123 R CB -0.741 29.561 30.300 0.003 0.000 0.851 123 R HN 0.326 nan 8.270 nan 0.000 0.434 124 A N 1.266 124.033 122.820 -0.088 0.000 1.902 124 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 124 A C 2.170 179.669 177.584 -0.142 0.000 1.181 124 A CA 1.283 53.249 52.037 -0.118 0.000 0.623 124 A CB -0.484 18.427 19.000 -0.149 0.000 0.818 124 A HN 0.195 nan 8.150 nan 0.000 0.443 125 I N -0.537 119.913 120.570 -0.200 0.000 2.315 125 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 125 I C 2.235 178.296 176.117 -0.094 0.000 1.117 125 I CA 1.090 62.277 61.300 -0.188 0.000 1.404 125 I CB -0.298 37.545 38.000 -0.263 0.000 1.071 125 I HN 0.285 nan 8.210 nan 0.000 0.419 126 I N 0.840 121.383 120.570 -0.044 0.000 2.286 126 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 126 I C 2.275 178.375 176.117 -0.028 0.000 1.115 126 I CA 1.531 62.823 61.300 -0.012 0.000 1.392 126 I CB -0.387 37.625 38.000 0.019 0.000 1.065 126 I HN 0.291 nan 8.210 nan 0.000 0.418 127 D N 0.619 120.995 120.400 -0.040 0.000 2.097 127 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 127 D C 2.172 178.443 176.300 -0.049 0.000 0.989 127 D CA 1.673 55.649 54.000 -0.040 0.000 0.827 127 D CB 0.046 40.819 40.800 -0.045 0.000 0.966 127 D HN 0.106 nan 8.370 nan 0.000 0.456 128 S N -0.531 115.129 115.700 -0.067 0.000 2.447 128 S HA 0.028 4.498 4.470 -0.001 0.000 0.233 128 S C 1.935 176.492 174.600 -0.072 0.000 1.006 128 S CA 0.707 58.862 58.200 -0.075 0.000 0.957 128 S CB -0.183 62.960 63.200 -0.095 0.000 0.773 128 S HN 0.469 nan 8.310 nan 0.000 0.507 129 A N 1.219 124.002 122.820 -0.063 0.000 2.172 129 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 129 A C 0.891 178.454 177.584 -0.035 0.000 1.154 129 A CA 0.848 52.854 52.037 -0.052 0.000 0.701 129 A CB -0.531 18.448 19.000 -0.034 0.000 0.789 129 A HN 0.407 nan 8.150 nan 0.000 0.465 130 D N -2.786 117.594 120.400 -0.033 0.000 2.704 130 D HA -0.106 4.534 4.640 -0.001 0.000 0.232 130 D C 0.975 177.269 176.300 -0.010 0.000 1.183 130 D CA 1.925 55.911 54.000 -0.024 0.000 0.647 130 D CB -1.363 39.419 40.800 -0.030 0.000 1.013 130 D HN 1.231 nan 8.370 nan 0.000 0.415 131 G N -1.196 107.602 108.800 -0.004 0.000 2.307 131 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.210 131 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.210 131 G C 0.441 175.351 174.900 0.017 0.000 1.005 131 G CA -0.075 45.029 45.100 0.006 0.000 0.634 131 G HN 0.511 nan 8.290 nan 0.000 0.496 132 L N 3.745 124.979 121.223 0.019 0.000 2.455 132 L HA 0.312 4.652 4.340 -0.001 0.000 0.272 132 L C -1.257 175.636 176.870 0.038 0.000 1.174 132 L CA -1.444 53.417 54.840 0.036 0.000 0.869 132 L CB 0.401 42.484 42.059 0.041 0.000 1.130 132 L HN 0.140 nan 8.230 nan 0.000 0.474 133 P HA 0.048 nan 4.420 nan 0.000 0.271 133 P C -0.699 176.642 177.300 0.069 0.000 1.218 133 P CA -0.546 62.586 63.100 0.053 0.000 0.780 133 P CB 1.092 32.827 31.700 0.058 0.000 0.901 134 M N 3.696 123.336 119.600 0.068 0.000 2.264 134 M HA 0.265 4.745 4.480 -0.001 0.000 0.352 134 M C -1.322 175.044 176.300 0.110 0.000 1.173 134 M CA -0.448 54.910 55.300 0.096 0.000 1.075 134 M CB 0.766 33.428 32.600 0.103 0.000 1.621 134 M HN 0.021 nan 8.290 nan 0.000 0.457 135 V N 6.571 126.585 119.914 0.167 0.000 2.294 135 V HA 0.335 4.454 4.120 -0.001 0.000 0.272 135 V C -0.289 175.940 176.094 0.224 0.000 1.027 135 V CA -0.890 61.531 62.300 0.202 0.000 0.823 135 V CB 0.842 32.835 31.823 0.283 0.000 1.030 135 V HN 0.749 nan 8.190 nan 0.000 0.457 136 V N 5.168 125.150 119.914 0.113 0.000 2.763 136 V HA 0.055 4.175 4.120 -0.001 0.000 0.306 136 V C -0.255 176.012 176.094 0.288 0.000 1.059 136 V CA 0.063 62.408 62.300 0.076 0.000 1.138 136 V CB 0.552 32.266 31.823 -0.181 0.000 0.940 136 V HN 0.720 nan 8.190 nan 0.000 0.489 137 Y N 5.454 125.907 120.300 0.255 0.000 2.376 137 Y HA 0.349 4.898 4.550 -0.001 0.000 0.326 137 Y C 0.029 176.044 175.900 0.191 0.000 0.970 137 Y CA -1.768 56.474 58.100 0.238 0.000 1.248 137 Y CB 1.028 39.705 38.460 0.362 0.000 1.117 137 Y HN 0.756 nan 8.280 nan 0.000 0.476 138 N N 7.176 126.071 118.700 0.325 0.000 2.457 138 N HA 0.345 5.084 4.740 -0.001 0.000 0.250 138 N C -1.206 174.312 175.510 0.013 0.000 0.982 138 N CA -0.092 53.024 53.050 0.110 0.000 0.941 138 N CB 0.552 39.099 38.487 0.099 0.000 1.120 138 N HN 0.790 nan 8.380 nan 0.000 0.505 139 I N 6.702 127.187 120.570 -0.143 0.000 2.854 139 I HA 0.306 4.475 4.170 -0.001 0.000 0.280 139 I C -1.887 174.164 176.117 -0.109 0.000 1.482 139 I CA -2.002 59.195 61.300 -0.171 0.000 0.884 139 I CB 1.368 39.133 38.000 -0.390 0.000 1.600 139 I HN 0.438 nan 8.210 nan 0.000 0.585 140 P HA -0.224 nan 4.420 nan 0.000 0.216 140 P C 1.399 178.695 177.300 -0.006 0.000 1.150 140 P CA 1.813 64.909 63.100 -0.008 0.000 0.843 140 P CB 0.231 31.944 31.700 0.021 0.000 0.787 141 A N -0.112 122.726 122.820 0.029 0.000 1.940 141 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 141 A C 2.406 179.979 177.584 -0.018 0.000 1.176 141 A CA 1.562 53.622 52.037 0.038 0.000 0.631 141 A CB -1.319 17.758 19.000 0.128 0.000 0.814 141 A HN 0.194 nan 8.150 nan 0.000 0.446 142 L N -0.739 120.444 121.223 -0.067 0.000 2.316 142 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 142 L C 2.769 179.498 176.870 -0.235 0.000 1.070 142 L CA 1.103 55.857 54.840 -0.143 0.000 0.820 142 L CB -0.277 41.687 42.059 -0.158 0.000 0.992 142 L HN 0.536 nan 8.230 nan 0.000 0.466 143 S N -0.396 115.180 115.700 -0.207 0.000 2.446 143 S HA 0.050 4.520 4.470 -0.001 0.000 0.225 143 S C 1.709 176.295 174.600 -0.023 0.000 1.016 143 S CA 0.711 58.817 58.200 -0.157 0.000 0.943 143 S CB 0.219 63.378 63.200 -0.068 0.000 0.786 143 S HN 0.503 nan 8.310 nan 0.000 0.508 144 G N 0.322 109.105 108.800 -0.029 0.000 2.179 144 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 144 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 144 G C 0.049 174.965 174.900 0.027 0.000 0.977 144 G CA 0.173 45.271 45.100 -0.004 0.000 0.641 144 G HN 0.790 nan 8.290 nan 0.000 0.533 145 V N 1.354 121.294 119.914 0.042 0.000 2.385 145 V HA 0.417 4.537 4.120 -0.001 0.000 0.269 145 V C 0.413 176.520 176.094 0.023 0.000 1.043 145 V CA -0.235 62.099 62.300 0.056 0.000 0.906 145 V CB 1.360 33.220 31.823 0.061 0.000 0.995 145 V HN 0.304 nan 8.190 nan 0.000 0.467 146 K N 6.455 126.870 120.400 0.025 0.000 2.334 146 K HA 0.596 4.915 4.320 -0.001 0.000 0.265 146 K C -0.943 175.658 176.600 0.002 0.000 1.039 146 K CA -0.352 55.942 56.287 0.012 0.000 0.920 146 K CB 1.375 33.881 32.500 0.011 0.000 1.160 146 K HN 0.517 nan 8.250 nan 0.000 0.451 147 L N 2.106 123.324 121.223 -0.009 0.000 2.360 147 L HA 0.366 4.705 4.340 -0.001 0.000 0.271 147 L C 0.963 177.797 176.870 -0.061 0.000 1.057 147 L CA -0.766 54.051 54.840 -0.039 0.000 0.803 147 L CB 1.440 43.491 42.059 -0.014 0.000 1.207 147 L HN 0.661 nan 8.230 nan 0.000 0.445 148 T N -1.420 113.065 114.554 -0.116 0.000 2.847 148 T HA 0.208 4.558 4.350 -0.001 0.000 0.279 148 T C 0.843 175.480 174.700 -0.104 0.000 0.984 148 T CA -0.733 61.303 62.100 -0.107 0.000 0.988 148 T CB 1.249 70.038 68.868 -0.131 0.000 1.040 148 T HN 0.464 nan 8.240 nan 0.000 0.528 149 L N 0.605 121.774 121.223 -0.090 0.000 2.046 149 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 149 L C 1.989 178.820 176.870 -0.066 0.000 1.077 149 L CA 1.962 56.756 54.840 -0.076 0.000 0.747 149 L CB -1.140 40.859 42.059 -0.100 0.000 0.896 149 L HN 0.716 nan 8.230 nan 0.000 0.432 150 D N -0.727 119.619 120.400 -0.090 0.000 2.123 150 D HA -0.215 4.424 4.640 -0.001 0.000 0.196 150 D C 2.163 178.391 176.300 -0.122 0.000 0.992 150 D CA 1.441 55.390 54.000 -0.085 0.000 0.833 150 D CB -0.070 40.672 40.800 -0.097 0.000 0.954 150 D HN 0.570 nan 8.370 nan 0.000 0.455 151 Q N 0.030 119.668 119.800 -0.270 0.000 2.079 151 Q HA -0.047 4.293 4.340 -0.001 0.000 0.200 151 Q C 2.508 178.484 176.000 -0.040 0.000 0.974 151 Q CA 0.635 56.141 55.803 -0.495 0.000 0.840 151 Q CB 0.068 28.252 28.738 -0.924 0.000 0.898 151 Q HN 0.343 nan 8.270 nan 0.000 0.430 152 I N 1.225 121.780 120.570 -0.024 0.000 2.226 152 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 152 I C 1.777 177.925 176.117 0.052 0.000 1.100 152 I CA 0.756 62.076 61.300 0.034 0.000 1.374 152 I CB -0.344 37.664 38.000 0.012 0.000 1.057 152 I HN 0.238 nan 8.210 nan 0.000 0.413 153 N N 0.428 119.179 118.700 0.085 0.000 2.149 153 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 153 N C 1.844 177.430 175.510 0.127 0.000 1.019 153 N CA 1.767 54.924 53.050 0.178 0.000 0.857 153 N CB -0.602 37.997 38.487 0.188 0.000 0.997 153 N HN 0.317 nan 8.380 nan 0.000 0.426 154 T N 1.887 116.528 114.554 0.146 0.000 2.777 154 T HA 0.030 4.379 4.350 -0.001 0.000 0.266 154 T C 2.138 176.925 174.700 0.145 0.000 1.040 154 T CA 0.563 62.779 62.100 0.194 0.000 1.141 154 T CB -0.148 68.938 68.868 0.363 0.000 0.868 154 T HN 0.136 nan 8.240 nan 0.000 0.444 155 L N 1.407 122.722 121.223 0.153 0.000 2.056 155 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 155 L C 2.703 179.507 176.870 -0.110 0.000 1.078 155 L CA 1.063 55.896 54.840 -0.011 0.000 0.749 155 L CB -0.767 41.260 42.059 -0.054 0.000 0.901 155 L HN 0.255 nan 8.230 nan 0.000 0.433 156 V N -3.685 116.155 119.914 -0.122 0.000 3.305 156 V HA -0.081 4.039 4.120 -0.001 0.000 0.269 156 V C 1.866 177.859 176.094 -0.169 0.000 1.157 156 V CA 1.577 63.757 62.300 -0.200 0.000 1.157 156 V CB -1.130 30.480 31.823 -0.354 0.000 0.772 156 V HN 0.585 nan 8.190 nan 0.000 0.498 157 T N -2.459 112.046 114.554 -0.081 0.000 3.092 157 T HA 0.418 4.767 4.350 -0.001 0.000 0.258 157 T C 0.456 175.154 174.700 -0.002 0.000 1.031 157 T CA -0.314 61.774 62.100 -0.020 0.000 0.925 157 T CB -0.342 68.558 68.868 0.053 0.000 1.036 157 T HN 0.388 nan 8.240 nan 0.000 0.544 158 L N 2.134 123.347 121.223 -0.017 0.000 2.483 158 L HA 0.288 4.628 4.340 -0.001 0.000 0.276 158 L C -2.152 174.717 176.870 -0.002 0.000 1.213 158 L CA -2.065 52.772 54.840 -0.004 0.000 0.843 158 L CB 0.075 42.126 42.059 -0.014 0.000 1.107 158 L HN -0.021 nan 8.230 nan 0.000 0.487 159 P HA 0.047 nan 4.420 nan 0.000 0.263 159 P C 0.617 177.922 177.300 0.008 0.000 1.195 159 P CA 0.799 63.904 63.100 0.008 0.000 0.762 159 P CB 0.703 32.408 31.700 0.009 0.000 0.799 160 G N 1.578 110.383 108.800 0.008 0.000 2.213 160 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.226 160 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.226 160 G C 0.072 174.980 174.900 0.014 0.000 0.992 160 G CA -0.296 44.811 45.100 0.012 0.000 0.632 160 G HN 0.518 nan 8.290 nan 0.000 0.511 161 V N 1.356 121.270 119.914 -0.001 0.000 2.488 161 V HA 0.583 4.703 4.120 -0.001 0.000 0.277 161 V C 1.438 177.525 176.094 -0.012 0.000 1.046 161 V CA 1.061 63.354 62.300 -0.012 0.000 0.986 161 V CB 1.405 33.193 31.823 -0.058 0.000 0.989 161 V HN 0.704 nan 8.190 nan 0.000 0.475 162 G N 2.926 111.730 108.800 0.008 0.000 3.228 162 G HA2 0.658 4.618 3.960 -0.001 0.000 0.245 162 G HA3 0.658 4.618 3.960 -0.001 0.000 0.245 162 G C 0.129 175.026 174.900 -0.005 0.000 1.051 162 G CA 0.710 45.814 45.100 0.006 0.000 0.809 162 G HN 1.066 nan 8.290 nan 0.000 0.531 163 A N -0.678 122.143 122.820 0.003 0.000 2.540 163 A HA 0.707 5.027 4.320 -0.001 0.000 0.291 163 A C -2.449 175.146 177.584 0.019 0.000 1.083 163 A CA -0.590 51.439 52.037 -0.014 0.000 0.650 163 A CB 1.182 20.213 19.000 0.051 0.000 1.292 163 A HN 0.807 nan 8.150 nan 0.000 0.435 164 L N 0.259 121.488 121.223 0.011 0.000 2.438 164 L HA 0.657 4.997 4.340 -0.001 0.000 0.270 164 L C -0.504 176.461 176.870 0.157 0.000 0.972 164 L CA -0.227 54.650 54.840 0.061 0.000 0.831 164 L CB 1.767 43.820 42.059 -0.009 0.000 1.273 164 L HN 0.703 nan 8.230 nan 0.000 0.405 165 K N 3.691 124.205 120.400 0.190 0.000 2.264 165 K HA 0.333 4.653 4.320 -0.001 0.000 0.277 165 K C -0.730 175.954 176.600 0.141 0.000 1.067 165 K CA -0.459 55.905 56.287 0.128 0.000 0.900 165 K CB 0.904 33.271 32.500 -0.221 0.000 1.124 165 K HN 0.708 nan 8.250 nan 0.000 0.469 166 Q N 3.209 123.069 119.800 0.101 0.000 2.569 166 Q HA 0.141 4.480 4.340 -0.001 0.000 0.226 166 Q C -1.181 174.835 176.000 0.028 0.000 1.136 166 Q CA -0.112 55.739 55.803 0.080 0.000 0.947 166 Q CB 0.868 29.645 28.738 0.065 0.000 1.218 166 Q HN 0.444 nan 8.270 nan 0.000 0.547 167 T N 2.359 116.911 114.554 -0.003 0.000 3.579 167 T HA 0.363 4.713 4.350 -0.001 0.000 0.328 167 T C -0.804 173.801 174.700 -0.159 0.000 1.481 167 T CA -0.133 61.812 62.100 -0.257 0.000 1.144 167 T CB -0.171 68.532 68.868 -0.276 0.000 1.205 167 T HN 0.417 nan 8.240 nan 0.000 0.812 168 S N 0.713 116.456 115.700 0.072 0.000 2.536 168 S HA 0.598 5.068 4.470 -0.001 0.000 0.271 168 S C 1.013 175.835 174.600 0.372 0.000 1.134 168 S CA -0.577 57.787 58.200 0.273 0.000 0.897 168 S CB 1.495 64.780 63.200 0.142 0.000 1.094 168 S HN 0.478 nan 8.310 nan 0.000 0.473 169 G N 1.534 110.530 108.800 0.326 0.000 3.141 169 G HA2 0.117 4.076 3.960 -0.001 0.000 0.218 169 G HA3 0.117 4.076 3.960 -0.001 0.000 0.218 169 G C 0.083 175.054 174.900 0.118 0.000 1.170 169 G CA -0.125 45.081 45.100 0.178 0.000 0.769 169 G HN 0.685 nan 8.290 nan 0.000 0.546 170 D N 1.110 121.584 120.400 0.123 0.000 2.402 170 D HA 0.137 4.776 4.640 -0.001 0.000 0.235 170 D C 1.457 177.824 176.300 0.112 0.000 1.226 170 D CA -0.329 53.735 54.000 0.107 0.000 0.918 170 D CB 0.386 41.241 40.800 0.092 0.000 1.043 170 D HN 0.078 nan 8.370 nan 0.000 0.506 171 L N 3.450 124.743 121.223 0.116 0.000 2.552 171 L HA -0.090 4.249 4.340 -0.001 0.000 0.227 171 L C 1.565 178.531 176.870 0.160 0.000 1.146 171 L CA 0.166 55.072 54.840 0.111 0.000 0.858 171 L CB -0.331 41.778 42.059 0.084 0.000 0.969 171 L HN 0.442 nan 8.230 nan 0.000 0.451 172 Y N 1.218 121.530 120.300 0.020 0.000 2.206 172 Y HA -0.217 4.333 4.550 -0.000 0.000 0.292 172 Y C 2.573 178.482 175.900 0.016 0.000 1.123 172 Y CA 1.490 59.598 58.100 0.013 0.000 1.142 172 Y CB -0.393 38.073 38.460 0.010 0.000 1.006 172 Y HN 0.170 nan 8.280 nan 0.000 0.518 173 Q N -0.544 119.242 119.800 -0.024 0.000 2.170 173 Q HA -0.226 4.114 4.340 -0.001 0.000 0.203 173 Q C 2.247 178.223 176.000 -0.040 0.000 0.976 173 Q CA 1.839 57.564 55.803 -0.130 0.000 0.858 173 Q CB -0.170 28.528 28.738 -0.067 0.000 0.907 173 Q HN 0.523 nan 8.270 nan 0.000 0.433 174 M N 0.706 120.321 119.600 0.024 0.000 2.117 174 M HA -0.187 4.293 4.480 -0.001 0.000 0.262 174 M C 1.887 178.202 176.300 0.025 0.000 1.065 174 M CA 1.709 57.028 55.300 0.032 0.000 1.114 174 M CB -0.228 32.400 32.600 0.048 0.000 1.361 174 M HN 0.171 nan 8.290 nan 0.000 0.408 175 E N -0.184 120.042 120.200 0.044 0.000 2.072 175 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 175 E C 1.906 178.515 176.600 0.014 0.000 0.985 175 E CA 1.561 57.989 56.400 0.046 0.000 0.801 175 E CB -0.232 29.528 29.700 0.099 0.000 0.750 175 E HN 0.729 nan 8.360 nan 0.000 0.452 176 Q N 0.042 119.822 119.800 -0.034 0.000 2.124 176 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 176 Q C 2.445 178.416 176.000 -0.050 0.000 0.977 176 Q CA 1.413 57.164 55.803 -0.086 0.000 0.850 176 Q CB -0.063 28.540 28.738 -0.224 0.000 0.901 176 Q HN 0.361 nan 8.270 nan 0.000 0.429 177 I N 0.263 120.828 120.570 -0.008 0.000 2.252 177 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 177 I C 2.518 178.691 176.117 0.094 0.000 1.102 177 I CA 0.889 62.239 61.300 0.083 0.000 1.385 177 I CB -0.141 37.907 38.000 0.080 0.000 1.064 177 I HN 0.094 nan 8.210 nan 0.000 0.414 178 R N 1.584 122.108 120.500 0.040 0.000 2.096 178 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 178 R C 2.269 178.569 176.300 0.000 0.000 1.127 178 R CA 1.665 57.781 56.100 0.028 0.000 0.968 178 R CB -0.576 29.730 30.300 0.010 0.000 0.861 178 R HN 0.210 nan 8.270 nan 0.000 0.440 179 R N -0.089 120.399 120.500 -0.021 0.000 2.081 179 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 179 R C 1.950 178.189 176.300 -0.101 0.000 1.131 179 R CA 1.912 57.986 56.100 -0.044 0.000 0.960 179 R CB -0.284 29.997 30.300 -0.033 0.000 0.856 179 R HN 0.291 nan 8.270 nan 0.000 0.436 180 E N -0.291 119.799 120.200 -0.183 0.000 2.152 180 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 180 E C -0.300 175.946 176.600 -0.591 0.000 0.983 180 E CA 1.028 57.184 56.400 -0.406 0.000 0.818 180 E CB 0.303 29.672 29.700 -0.550 0.000 0.758 180 E HN 0.460 nan 8.360 nan 0.000 0.467 181 H N -0.122 118.935 119.070 -0.021 0.000 2.423 181 H HA 0.175 4.731 4.556 -0.001 0.000 0.237 181 H C -1.975 173.338 175.328 -0.024 0.000 1.391 181 H CA -1.650 54.385 56.048 -0.021 0.000 1.453 181 H CB 1.187 30.934 29.762 -0.024 0.000 1.484 181 H HN 0.185 nan 8.280 nan 0.000 0.505 182 P HA -0.138 nan 4.420 nan 0.000 0.219 182 P C 0.473 177.785 177.300 0.020 0.000 1.146 182 P CA 1.127 64.239 63.100 0.020 0.000 0.808 182 P CB 0.600 32.301 31.700 0.002 0.000 0.779 183 D N -0.965 119.453 120.400 0.031 0.000 2.369 183 D HA 0.088 4.728 4.640 -0.001 0.000 0.211 183 D C 0.786 177.085 176.300 -0.002 0.000 1.077 183 D CA -0.276 53.731 54.000 0.012 0.000 0.842 183 D CB -0.202 40.606 40.800 0.013 0.000 0.947 183 D HN 0.147 nan 8.370 nan 0.000 0.509 184 L N 1.619 122.848 121.223 0.010 0.000 2.453 184 L HA 0.051 4.391 4.340 -0.001 0.000 0.272 184 L C -0.237 176.578 176.870 -0.091 0.000 1.182 184 L CA -0.074 54.743 54.840 -0.038 0.000 0.858 184 L CB 0.918 42.953 42.059 -0.039 0.000 1.120 184 L HN -0.283 nan 8.230 nan 0.000 0.474 185 V N 6.835 126.664 119.914 -0.142 0.000 2.470 185 V HA 0.142 4.262 4.120 -0.001 0.000 0.276 185 V C 0.001 175.883 176.094 -0.354 0.000 1.040 185 V CA -0.168 61.971 62.300 -0.269 0.000 1.008 185 V CB 0.796 32.438 31.823 -0.303 0.000 0.990 185 V HN 0.599 nan 8.190 nan 0.000 0.477 186 L N 7.780 128.791 121.223 -0.353 0.000 2.377 186 L HA 0.523 4.863 4.340 -0.001 0.000 0.270 186 L C -0.982 175.751 176.870 -0.230 0.000 0.991 186 L CA -0.268 54.426 54.840 -0.243 0.000 0.851 186 L CB 1.061 43.057 42.059 -0.105 0.000 1.218 186 L HN 0.506 nan 8.230 nan 0.000 0.420 187 Y N 2.948 123.242 120.300 -0.010 0.000 2.365 187 Y HA 0.318 4.868 4.550 -0.001 0.000 0.340 187 Y C 0.789 176.686 175.900 -0.005 0.000 1.016 187 Y CA -0.330 57.766 58.100 -0.007 0.000 1.196 187 Y CB 0.560 38.980 38.460 -0.065 0.000 1.167 187 Y HN 0.653 nan 8.280 nan 0.000 0.509 188 N N 1.447 120.263 118.700 0.194 0.000 2.497 188 N HA 0.171 4.911 4.740 -0.001 0.000 0.268 188 N C 0.979 176.569 175.510 0.133 0.000 1.171 188 N CA 0.470 53.611 53.050 0.152 0.000 0.948 188 N CB 0.890 39.473 38.487 0.160 0.000 1.069 188 N HN 0.873 nan 8.380 nan 0.000 0.460 189 G N 2.022 110.841 108.800 0.032 0.000 2.719 189 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.211 189 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.211 189 G C -0.447 174.348 174.900 -0.175 0.000 1.140 189 G CA 0.155 45.177 45.100 -0.130 0.000 0.790 189 G HN 0.534 nan 8.290 nan 0.000 0.529 190 Y N 2.125 122.480 120.300 0.091 0.000 2.434 190 Y HA 0.291 4.841 4.550 -0.000 0.000 0.341 190 Y C 0.712 176.700 175.900 0.146 0.000 0.965 190 Y CA -1.749 56.405 58.100 0.090 0.000 1.205 190 Y CB 1.309 39.820 38.460 0.086 0.000 1.121 190 Y HN 0.007 nan 8.280 nan 0.000 0.507 191 D N 0.948 121.509 120.400 0.267 0.000 2.158 191 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 191 D C 1.756 178.277 176.300 0.368 0.000 0.995 191 D CA 1.614 55.777 54.000 0.272 0.000 0.846 191 D CB 0.059 40.955 40.800 0.159 0.000 0.941 191 D HN 0.692 nan 8.370 nan 0.000 0.456 192 E N 1.086 121.452 120.200 0.276 0.000 2.463 192 E HA -0.145 4.205 4.350 -0.001 0.000 0.201 192 E C 1.706 178.422 176.600 0.195 0.000 1.045 192 E CA 0.558 57.080 56.400 0.202 0.000 0.872 192 E CB -0.456 29.311 29.700 0.110 0.000 0.797 192 E HN 0.571 nan 8.360 nan 0.000 0.538 193 I N -4.502 116.218 120.570 0.250 0.000 3.966 193 I HA 0.289 4.459 4.170 -0.001 0.000 0.324 193 I C 1.273 177.540 176.117 0.249 0.000 1.517 193 I CA -0.759 60.663 61.300 0.203 0.000 1.117 193 I CB -0.217 37.873 38.000 0.150 0.000 1.190 193 I HN -0.258 nan 8.210 nan 0.000 0.466 194 F N 3.175 123.237 119.950 0.186 0.000 2.045 194 F HA -0.336 4.190 4.527 -0.001 0.000 0.297 194 F C 2.517 178.399 175.800 0.136 0.000 1.114 194 F CA 2.693 60.809 58.000 0.193 0.000 1.207 194 F CB -0.275 38.916 39.000 0.319 0.000 0.964 194 F HN 0.246 nan 8.300 nan 0.000 0.486 195 A N -0.789 122.139 122.820 0.181 0.000 1.883 195 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 195 A C 2.364 179.927 177.584 -0.035 0.000 1.186 195 A CA 2.328 54.381 52.037 0.028 0.000 0.624 195 A CB -1.380 17.678 19.000 0.097 0.000 0.822 195 A HN 0.465 nan 8.150 nan 0.000 0.444 196 S N -0.609 115.103 115.700 0.020 0.000 2.402 196 S HA -0.021 4.449 4.470 -0.001 0.000 0.229 196 S C 2.012 176.606 174.600 -0.009 0.000 1.021 196 S CA 0.971 59.178 58.200 0.012 0.000 0.974 196 S CB -0.522 62.702 63.200 0.040 0.000 0.800 196 S HN 0.787 nan 8.310 nan 0.000 0.484 197 G N 1.660 110.448 108.800 -0.020 0.000 2.402 197 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.216 197 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.216 197 G C 1.314 176.153 174.900 -0.101 0.000 1.162 197 G CA 0.447 45.527 45.100 -0.032 0.000 0.777 197 G HN 0.426 nan 8.290 nan 0.000 0.539 198 L N -0.375 120.718 121.223 -0.216 0.000 2.056 198 L HA -0.009 4.330 4.340 -0.001 0.000 0.207 198 L C 2.689 179.494 176.870 -0.109 0.000 1.078 198 L CA 0.470 55.180 54.840 -0.217 0.000 0.749 198 L CB -0.428 41.432 42.059 -0.331 0.000 0.901 198 L HN 0.211 nan 8.230 nan 0.000 0.433 199 L N 0.323 121.497 121.223 -0.081 0.000 2.131 199 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 199 L C 2.535 179.392 176.870 -0.021 0.000 1.092 199 L CA 1.897 56.713 54.840 -0.040 0.000 0.759 199 L CB -0.606 41.439 42.059 -0.023 0.000 0.903 199 L HN 0.146 nan 8.230 nan 0.000 0.435 200 A N -1.646 121.165 122.820 -0.015 0.000 2.066 200 A HA 0.329 4.648 4.320 -0.001 0.000 0.218 200 A C 1.880 179.466 177.584 0.004 0.000 1.157 200 A CA 1.182 53.225 52.037 0.008 0.000 0.670 200 A CB -0.489 18.527 19.000 0.027 0.000 0.804 200 A HN 0.679 nan 8.150 nan 0.000 0.453 201 G N -2.936 105.853 108.800 -0.018 0.000 3.254 201 G HA2 0.315 4.275 3.960 -0.001 0.000 0.219 201 G HA3 0.315 4.275 3.960 -0.001 0.000 0.219 201 G C 0.387 175.265 174.900 -0.036 0.000 0.964 201 G CA 0.068 45.157 45.100 -0.019 0.000 0.823 201 G HN 1.207 nan 8.290 nan 0.000 0.579 202 A N 1.168 123.958 122.820 -0.050 0.000 2.445 202 A HA 0.509 4.829 4.320 -0.001 0.000 0.242 202 A C 0.881 178.414 177.584 -0.085 0.000 1.075 202 A CA 1.012 53.010 52.037 -0.064 0.000 0.777 202 A CB 0.270 19.233 19.000 -0.061 0.000 1.013 202 A HN 0.659 nan 8.150 nan 0.000 0.493 203 D N 0.063 120.411 120.400 -0.085 0.000 2.538 203 D HA 0.448 5.088 4.640 -0.001 0.000 0.231 203 D C 0.358 176.642 176.300 -0.027 0.000 1.229 203 D CA 0.531 54.490 54.000 -0.068 0.000 0.828 203 D CB -0.012 40.746 40.800 -0.069 0.000 1.035 203 D HN 0.920 nan 8.370 nan 0.000 0.495 204 G N -1.763 107.046 108.800 0.014 0.000 2.335 204 G HA2 0.564 4.523 3.960 -0.001 0.000 0.291 204 G HA3 0.564 4.523 3.960 -0.001 0.000 0.291 204 G C -1.050 174.064 174.900 0.357 0.000 1.261 204 G CA -0.319 44.899 45.100 0.197 0.000 0.871 204 G HN 0.632 nan 8.290 nan 0.000 0.491 205 G N -1.298 107.842 108.800 0.567 0.000 2.601 205 G HA2 0.624 4.584 3.960 -0.001 0.000 0.291 205 G HA3 0.624 4.584 3.960 -0.001 0.000 0.291 205 G C -1.859 173.242 174.900 0.334 0.000 1.456 205 G CA -0.577 44.858 45.100 0.557 0.000 0.804 205 G HN 0.839 nan 8.290 nan 0.000 0.499 206 I N 0.586 121.127 120.570 -0.048 0.000 2.499 206 I HA 0.694 4.863 4.170 -0.001 0.000 0.288 206 I C 0.261 175.900 176.117 -0.797 0.000 1.048 206 I CA -0.607 60.398 61.300 -0.491 0.000 1.062 206 I CB 2.368 39.916 38.000 -0.754 0.000 1.238 206 I HN 0.836 nan 8.210 nan 0.000 0.426 207 G N 2.099 109.995 108.800 -1.507 0.000 2.720 207 G HA2 0.364 4.324 3.960 -0.001 0.000 0.295 207 G HA3 0.364 4.324 3.960 -0.001 0.000 0.295 207 G C 0.265 174.604 174.900 -0.935 0.000 1.437 207 G CA -0.105 44.222 45.100 -1.289 0.000 0.886 207 G HN 0.594 nan 8.290 nan 0.000 0.509 208 S N -0.649 114.798 115.700 -0.422 0.000 2.406 208 S HA -0.130 4.340 4.470 -0.001 0.000 0.228 208 S C 2.248 176.788 174.600 -0.100 0.000 1.020 208 S CA 2.035 60.118 58.200 -0.196 0.000 0.965 208 S CB -0.524 62.668 63.200 -0.012 0.000 0.798 208 S HN 1.228 nan 8.310 nan 0.000 0.488 209 T N -1.718 112.799 114.554 -0.061 0.000 3.113 209 T HA 0.022 4.372 4.350 -0.001 0.000 0.263 209 T C 1.324 176.132 174.700 0.181 0.000 1.143 209 T CA 0.334 62.486 62.100 0.086 0.000 1.090 209 T CB -0.752 68.214 68.868 0.164 0.000 0.922 209 T HN 0.364 nan 8.240 nan 0.000 0.521 210 Y N 2.424 122.624 120.300 -0.167 0.000 2.403 210 Y HA 0.058 4.608 4.550 -0.001 0.000 0.291 210 Y C 2.373 178.227 175.900 -0.075 0.000 1.143 210 Y CA -0.527 57.475 58.100 -0.163 0.000 1.257 210 Y CB -1.077 37.233 38.460 -0.250 0.000 0.984 210 Y HN 0.351 nan 8.280 nan 0.000 0.550 211 N N 0.684 119.457 118.700 0.122 0.000 2.205 211 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 211 N C 1.680 177.321 175.510 0.219 0.000 1.015 211 N CA 1.875 55.009 53.050 0.141 0.000 0.862 211 N CB -0.140 38.411 38.487 0.106 0.000 0.986 211 N HN 0.563 nan 8.380 nan 0.000 0.429 212 I N -2.648 118.011 120.570 0.148 0.000 4.181 212 I HA 0.255 4.425 4.170 -0.001 0.000 0.331 212 I C 0.960 177.012 176.117 -0.109 0.000 1.312 212 I CA 0.139 61.548 61.300 0.182 0.000 1.146 212 I CB 0.225 38.319 38.000 0.156 0.000 1.074 212 I HN -0.095 nan 8.210 nan 0.000 0.402 213 M N -0.620 118.743 119.600 -0.395 0.000 4.752 213 M HA 0.515 4.994 4.480 -0.001 0.000 0.582 213 M C 0.829 176.570 176.300 -0.933 0.000 2.135 213 M CA -0.114 54.450 55.300 -1.226 0.000 0.515 213 M CB -0.055 32.035 32.600 -0.850 0.000 1.472 213 M HN -0.068 nan 8.290 nan 0.000 0.624 214 G N 1.678 110.220 108.800 -0.431 0.000 2.475 214 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 214 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 214 G C 0.905 175.679 174.900 -0.211 0.000 1.125 214 G CA 1.538 46.518 45.100 -0.201 0.000 0.755 214 G HN 0.955 nan 8.290 nan 0.000 0.565 215 W N 0.744 121.993 121.300 -0.085 0.000 2.392 215 W HA 0.101 4.761 4.660 -0.000 0.000 0.279 215 W C 2.293 178.736 176.519 -0.127 0.000 1.225 215 W CA 0.571 57.858 57.345 -0.096 0.000 1.233 215 W CB -0.310 29.099 29.460 -0.085 0.000 1.122 215 W HN 0.036 nan 8.180 nan 0.000 0.561 216 R N -0.474 119.646 120.500 -0.633 0.000 2.075 216 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 216 R C 2.110 178.111 176.300 -0.499 0.000 1.126 216 R CA 1.871 57.658 56.100 -0.522 0.000 0.963 216 R CB -0.919 28.918 30.300 -0.772 0.000 0.858 216 R HN 0.268 nan 8.270 nan 0.000 0.435 217 Y N 0.908 120.926 120.300 -0.470 0.000 2.242 217 Y HA -0.143 4.407 4.550 -0.001 0.000 0.291 217 Y C 2.600 178.345 175.900 -0.259 0.000 1.137 217 Y CA 0.931 58.664 58.100 -0.612 0.000 1.181 217 Y CB -0.136 37.550 38.460 -1.290 0.000 0.989 217 Y HN -0.007 nan 8.280 nan 0.000 0.527 218 Q N -0.468 119.292 119.800 -0.067 0.000 2.167 218 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 218 Q C 2.567 178.604 176.000 0.061 0.000 0.970 218 Q CA 1.323 57.145 55.803 0.032 0.000 0.855 218 Q CB -0.788 27.974 28.738 0.039 0.000 0.911 218 Q HN 0.606 nan 8.270 nan 0.000 0.438 219 G N 0.762 109.580 108.800 0.031 0.000 2.422 219 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 219 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 219 G C 1.550 176.482 174.900 0.053 0.000 1.140 219 G CA 0.278 45.403 45.100 0.043 0.000 0.775 219 G HN 0.261 nan 8.290 nan 0.000 0.545 220 I N 0.338 120.953 120.570 0.075 0.000 2.252 220 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 220 I C 2.734 178.944 176.117 0.155 0.000 1.102 220 I CA 0.380 61.762 61.300 0.138 0.000 1.385 220 I CB -0.180 37.983 38.000 0.272 0.000 1.064 220 I HN 0.009 nan 8.210 nan 0.000 0.414 221 V N 1.208 121.249 119.914 0.212 0.000 2.332 221 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 221 V C 2.528 178.670 176.094 0.080 0.000 1.055 221 V CA 2.084 64.471 62.300 0.145 0.000 1.038 221 V CB -0.710 31.219 31.823 0.175 0.000 0.651 221 V HN 0.432 nan 8.190 nan 0.000 0.450 222 K N 0.206 120.651 120.400 0.074 0.000 2.025 222 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 222 K C 2.228 178.851 176.600 0.039 0.000 1.049 222 K CA 1.449 57.766 56.287 0.050 0.000 0.933 222 K CB -0.353 32.175 32.500 0.046 0.000 0.714 222 K HN 0.396 nan 8.250 nan 0.000 0.438 223 A N 1.484 124.329 122.820 0.042 0.000 1.883 223 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 223 A C 2.142 179.741 177.584 0.025 0.000 1.186 223 A CA 1.485 53.541 52.037 0.031 0.000 0.624 223 A CB -0.707 18.313 19.000 0.033 0.000 0.822 223 A HN 0.338 nan 8.150 nan 0.000 0.444 224 L N -0.765 120.474 121.223 0.028 0.000 2.056 224 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 224 L C 2.632 179.508 176.870 0.011 0.000 1.078 224 L CA 1.842 56.691 54.840 0.014 0.000 0.749 224 L CB -0.442 41.619 42.059 0.003 0.000 0.901 224 L HN 0.488 nan 8.230 nan 0.000 0.433 225 K N 0.754 121.164 120.400 0.016 0.000 2.147 225 K HA -0.177 4.143 4.320 -0.001 0.000 0.205 225 K C 1.325 177.932 176.600 0.012 0.000 1.049 225 K CA 1.397 57.692 56.287 0.013 0.000 0.936 225 K CB 0.123 32.635 32.500 0.020 0.000 0.722 225 K HN 0.401 nan 8.250 nan 0.000 0.446 226 E N -0.844 119.365 120.200 0.014 0.000 2.463 226 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 226 E C 0.424 177.030 176.600 0.010 0.000 1.041 226 E CA 0.277 56.684 56.400 0.012 0.000 0.879 226 E CB 0.664 30.372 29.700 0.014 0.000 0.997 226 E HN 0.538 nan 8.360 nan 0.000 0.478 227 G N 2.735 111.541 108.800 0.009 0.000 2.179 227 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.257 227 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.257 227 G C -0.107 174.798 174.900 0.008 0.000 1.010 227 G CA 0.417 45.522 45.100 0.007 0.000 0.736 227 G HN 0.304 nan 8.290 nan 0.000 0.513 228 D N 0.776 121.182 120.400 0.011 0.000 2.524 228 D HA 0.338 4.977 4.640 -0.001 0.000 0.222 228 D C 1.890 178.197 176.300 0.012 0.000 1.142 228 D CA -0.797 53.210 54.000 0.011 0.000 0.973 228 D CB -0.166 40.642 40.800 0.013 0.000 1.025 228 D HN 0.083 nan 8.370 nan 0.000 0.519 229 I N 1.908 122.484 120.570 0.010 0.000 2.127 229 I HA -0.275 3.895 4.170 -0.001 0.000 0.241 229 I C 2.186 178.310 176.117 0.012 0.000 1.075 229 I CA 1.195 62.502 61.300 0.011 0.000 1.334 229 I CB -0.812 37.192 38.000 0.008 0.000 1.040 229 I HN 0.471 nan 8.210 nan 0.000 0.405 230 Q N 0.087 119.893 119.800 0.010 0.000 2.096 230 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 230 Q C 2.212 178.218 176.000 0.011 0.000 0.982 230 Q CA 2.279 58.088 55.803 0.010 0.000 0.850 230 Q CB -0.326 28.416 28.738 0.008 0.000 0.901 230 Q HN 0.503 nan 8.270 nan 0.000 0.422 231 T N 0.854 115.415 114.554 0.012 0.000 2.746 231 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 231 T C 1.889 176.598 174.700 0.014 0.000 1.039 231 T CA 1.234 63.342 62.100 0.013 0.000 1.142 231 T CB -0.283 68.594 68.868 0.015 0.000 0.866 231 T HN 0.414 nan 8.240 nan 0.000 0.444 232 A N 1.374 124.206 122.820 0.020 0.000 1.877 232 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 232 A C 2.298 179.898 177.584 0.026 0.000 1.186 232 A CA 1.581 53.636 52.037 0.030 0.000 0.620 232 A CB -0.651 18.370 19.000 0.034 0.000 0.822 232 A HN 0.545 nan 8.150 nan 0.000 0.443 233 Q N -0.365 119.447 119.800 0.021 0.000 2.050 233 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 233 Q C 2.108 178.114 176.000 0.010 0.000 0.980 233 Q CA 1.688 57.502 55.803 0.019 0.000 0.840 233 Q CB -0.224 28.523 28.738 0.015 0.000 0.898 233 Q HN 0.638 nan 8.270 nan 0.000 0.424 234 K N 0.509 120.912 120.400 0.006 0.000 2.103 234 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 234 K C 2.105 178.696 176.600 -0.015 0.000 1.048 234 K CA 0.966 57.253 56.287 -0.001 0.000 0.930 234 K CB -0.125 32.376 32.500 0.003 0.000 0.716 234 K HN 0.185 nan 8.250 nan 0.000 0.444 235 L N 0.647 121.856 121.223 -0.023 0.000 2.056 235 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 235 L C 2.712 179.523 176.870 -0.098 0.000 1.078 235 L CA 1.037 55.837 54.840 -0.068 0.000 0.749 235 L CB -0.281 41.734 42.059 -0.073 0.000 0.901 235 L HN 0.165 nan 8.230 nan 0.000 0.433 236 Q N -0.211 119.565 119.800 -0.040 0.000 2.119 236 Q HA -0.164 4.176 4.340 -0.001 0.000 0.201 236 Q C 2.057 178.049 176.000 -0.012 0.000 0.972 236 Q CA 2.191 57.987 55.803 -0.011 0.000 0.847 236 Q CB -0.289 28.485 28.738 0.059 0.000 0.903 236 Q HN 0.321 nan 8.270 nan 0.000 0.433 237 T N 0.978 115.527 114.554 -0.008 0.000 2.720 237 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 237 T C 1.322 176.012 174.700 -0.016 0.000 1.037 237 T CA 1.424 63.522 62.100 -0.003 0.000 1.144 237 T CB -0.156 68.713 68.868 0.000 0.000 0.864 237 T HN 0.315 nan 8.240 nan 0.000 0.444 238 E N 0.525 120.703 120.200 -0.036 0.000 2.106 238 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 238 E C 2.566 179.127 176.600 -0.064 0.000 0.984 238 E CA 0.568 56.942 56.400 -0.043 0.000 0.806 238 E CB -0.652 29.019 29.700 -0.048 0.000 0.750 238 E HN 0.498 nan 8.360 nan 0.000 0.458 239 C N 1.413 120.646 119.300 -0.112 0.000 2.429 239 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 239 C C 2.361 177.347 174.990 -0.008 0.000 1.262 239 C CA 0.624 59.573 59.018 -0.116 0.000 1.733 239 C CB -1.097 26.514 27.740 -0.215 0.000 2.010 239 C HN 0.404 nan 8.230 nan 0.000 0.483 240 N N 0.840 119.545 118.700 0.009 0.000 2.309 240 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 240 N C 1.664 177.184 175.510 0.016 0.000 1.018 240 N CA 0.946 54.014 53.050 0.030 0.000 0.876 240 N CB -0.304 38.203 38.487 0.032 0.000 0.972 240 N HN 0.563 nan 8.380 nan 0.000 0.434 241 K N 0.018 120.421 120.400 0.006 0.000 2.097 241 K HA -0.003 4.317 4.320 -0.001 0.000 0.206 241 K C 1.724 178.328 176.600 0.008 0.000 1.049 241 K CA 0.716 57.007 56.287 0.007 0.000 0.933 241 K CB -0.007 32.496 32.500 0.005 0.000 0.717 241 K HN -0.009 nan 8.250 nan 0.000 0.442 242 V N 1.557 121.475 119.914 0.007 0.000 2.323 242 V HA -0.201 3.919 4.120 -0.001 0.000 0.244 242 V C 2.110 178.215 176.094 0.018 0.000 1.041 242 V CA 1.474 63.782 62.300 0.013 0.000 1.025 242 V CB -0.312 31.517 31.823 0.010 0.000 0.656 242 V HN 0.253 nan 8.190 nan 0.000 0.451 243 I N 0.199 120.787 120.570 0.031 0.000 2.286 243 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 243 I C 2.256 178.377 176.117 0.007 0.000 1.115 243 I CA 1.487 62.808 61.300 0.035 0.000 1.392 243 I CB -0.502 37.537 38.000 0.064 0.000 1.065 243 I HN 0.308 nan 8.210 nan 0.000 0.418 244 D N 0.746 121.148 120.400 0.003 0.000 2.116 244 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 244 D C 1.979 178.258 176.300 -0.035 0.000 0.998 244 D CA 1.261 55.254 54.000 -0.011 0.000 0.836 244 D CB -0.318 40.480 40.800 -0.004 0.000 0.951 244 D HN 0.173 nan 8.370 nan 0.000 0.449 245 L N 0.438 121.640 121.223 -0.034 0.000 2.027 245 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 245 L C 2.163 178.963 176.870 -0.117 0.000 1.074 245 L CA 1.418 56.216 54.840 -0.070 0.000 0.745 245 L CB -0.601 41.439 42.059 -0.032 0.000 0.898 245 L HN 0.043 nan 8.230 nan 0.000 0.433 246 L N -0.898 120.286 121.223 -0.064 0.000 2.079 246 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 246 L C 2.539 179.354 176.870 -0.091 0.000 1.081 246 L CA 1.473 56.275 54.840 -0.063 0.000 0.752 246 L CB -0.525 41.528 42.059 -0.009 0.000 0.896 246 L HN 0.306 nan 8.230 nan 0.000 0.433 247 I N -0.245 120.280 120.570 -0.074 0.000 2.315 247 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 247 I C 2.684 178.737 176.117 -0.107 0.000 1.117 247 I CA 1.199 62.455 61.300 -0.075 0.000 1.404 247 I CB -0.236 37.736 38.000 -0.046 0.000 1.071 247 I HN 0.252 nan 8.210 nan 0.000 0.419 248 K N 0.733 121.043 120.400 -0.151 0.000 2.057 248 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 248 K C 2.119 178.486 176.600 -0.388 0.000 1.050 248 K CA 2.005 58.162 56.287 -0.216 0.000 0.935 248 K CB -0.050 32.308 32.500 -0.237 0.000 0.715 248 K HN 0.405 nan 8.250 nan 0.000 0.439 249 T N -2.810 111.452 114.554 -0.487 0.000 3.043 249 T HA 0.183 4.533 4.350 -0.001 0.000 0.263 249 T C 0.685 175.296 174.700 -0.148 0.000 1.094 249 T CA 0.396 62.209 62.100 -0.480 0.000 1.127 249 T CB 0.186 68.829 68.868 -0.374 0.000 0.905 249 T HN 0.334 nan 8.240 nan 0.000 0.490 250 G N 0.738 109.465 108.800 -0.122 0.000 3.363 250 G HA2 0.089 4.049 3.960 -0.001 0.000 0.685 250 G HA3 0.089 4.049 3.960 -0.001 0.000 0.685 250 G C -0.196 174.639 174.900 -0.108 0.000 1.199 250 G CA -0.246 44.805 45.100 -0.082 0.000 0.946 250 G HN 0.340 nan 8.290 nan 0.000 0.558 251 L N 3.167 124.291 121.223 -0.165 0.000 1.956 251 L HA 0.098 4.437 4.340 -0.001 0.000 0.216 251 L C 2.785 179.659 176.870 0.006 0.000 1.073 251 L CA 2.681 57.447 54.840 -0.123 0.000 0.762 251 L CB -0.839 41.102 42.059 -0.197 0.000 0.889 251 L HN 0.660 nan 8.230 nan 0.000 0.433 252 F N 0.780 120.644 119.950 -0.143 0.000 2.075 252 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 252 F C 2.720 178.427 175.800 -0.155 0.000 1.113 252 F CA 1.707 59.595 58.000 -0.187 0.000 1.218 252 F CB -1.508 37.287 39.000 -0.342 0.000 0.984 252 F HN 0.267 nan 8.300 nan 0.000 0.472 253 R N 0.374 120.883 120.500 0.014 0.000 2.115 253 R HA -0.011 4.329 4.340 -0.001 0.000 0.230 253 R C 2.358 178.673 176.300 0.024 0.000 1.111 253 R CA 1.414 57.518 56.100 0.006 0.000 0.976 253 R CB -1.468 28.833 30.300 0.001 0.000 0.870 253 R HN 0.299 nan 8.270 nan 0.000 0.445 254 G N 1.876 110.688 108.800 0.020 0.000 2.402 254 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.216 254 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.216 254 G C 1.535 176.468 174.900 0.056 0.000 1.162 254 G CA 0.489 45.608 45.100 0.031 0.000 0.777 254 G HN 0.172 nan 8.290 nan 0.000 0.539 255 L N -0.052 121.208 121.223 0.061 0.000 2.056 255 L HA -0.028 4.312 4.340 -0.001 0.000 0.207 255 L C 2.958 179.858 176.870 0.050 0.000 1.078 255 L CA 1.212 56.093 54.840 0.068 0.000 0.749 255 L CB -0.248 41.857 42.059 0.076 0.000 0.901 255 L HN 0.151 nan 8.230 nan 0.000 0.433 256 K N -0.748 119.667 120.400 0.025 0.000 2.097 256 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 256 K C 2.052 178.651 176.600 -0.002 0.000 1.049 256 K CA 1.712 57.995 56.287 -0.006 0.000 0.933 256 K CB -0.232 32.251 32.500 -0.028 0.000 0.717 256 K HN 0.283 nan 8.250 nan 0.000 0.442 257 T N 0.898 115.459 114.554 0.012 0.000 2.821 257 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 257 T C 1.998 176.737 174.700 0.065 0.000 1.046 257 T CA 0.966 63.062 62.100 -0.005 0.000 1.139 257 T CB -0.076 68.825 68.868 0.056 0.000 0.871 257 T HN -0.056 nan 8.240 nan 0.000 0.454 258 V N 1.570 121.569 119.914 0.143 0.000 2.343 258 V HA -0.094 4.026 4.120 -0.001 0.000 0.247 258 V C 2.458 178.630 176.094 0.130 0.000 1.051 258 V CA 1.415 63.840 62.300 0.208 0.000 1.036 258 V CB -0.647 31.273 31.823 0.161 0.000 0.654 258 V HN 0.436 nan 8.190 nan 0.000 0.451 259 L N -0.448 120.808 121.223 0.055 0.000 2.131 259 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 259 L C 2.559 179.388 176.870 -0.068 0.000 1.092 259 L CA 1.794 56.612 54.840 -0.037 0.000 0.759 259 L CB -0.746 41.286 42.059 -0.044 0.000 0.903 259 L HN 0.483 nan 8.230 nan 0.000 0.435 260 H N -0.654 118.323 119.070 -0.156 0.000 2.357 260 H HA -0.200 4.356 4.556 -0.001 0.000 0.301 260 H C 1.855 177.067 175.328 -0.193 0.000 1.082 260 H CA 1.787 57.698 56.048 -0.229 0.000 1.342 260 H CB -0.153 29.394 29.762 -0.358 0.000 1.389 260 H HN 0.223 nan 8.280 nan 0.000 0.511 261 Y N -0.302 119.929 120.300 -0.115 0.000 2.571 261 Y HA -0.022 4.528 4.550 -0.001 0.000 0.294 261 Y C 1.878 177.695 175.900 -0.138 0.000 1.141 261 Y CA 0.718 58.725 58.100 -0.155 0.000 1.308 261 Y CB -0.247 38.198 38.460 -0.026 0.000 1.002 261 Y HN 0.317 nan 8.280 nan 0.000 0.551 262 M N -0.689 118.899 119.600 -0.021 0.000 2.494 262 M HA 0.044 4.523 4.480 -0.001 0.000 0.232 262 M C -0.291 175.900 176.300 -0.181 0.000 1.137 262 M CA 0.452 55.698 55.300 -0.090 0.000 1.012 262 M CB 0.255 32.756 32.600 -0.164 0.000 1.567 262 M HN 0.001 nan 8.290 nan 0.000 0.486 263 D N -0.586 119.701 120.400 -0.190 0.000 2.907 263 D HA -0.136 4.503 4.640 -0.001 0.000 0.226 263 D C 0.669 176.857 176.300 -0.186 0.000 1.141 263 D CA 0.369 54.261 54.000 -0.181 0.000 0.779 263 D CB -1.488 39.240 40.800 -0.121 0.000 1.095 263 D HN 0.215 nan 8.370 nan 0.000 0.430 264 V N -1.335 118.440 119.914 -0.231 0.000 2.690 264 V HA 0.070 4.190 4.120 -0.001 0.000 0.240 264 V C 1.174 177.195 176.094 -0.122 0.000 1.078 264 V CA 0.499 62.658 62.300 -0.235 0.000 1.102 264 V CB 0.637 32.203 31.823 -0.428 0.000 0.800 264 V HN 0.083 nan 8.190 nan 0.000 0.479 265 V N 0.950 120.815 119.914 -0.081 0.000 2.370 265 V HA 0.289 4.409 4.120 -0.001 0.000 0.279 265 V C 1.179 177.328 176.094 0.091 0.000 1.029 265 V CA 0.188 62.476 62.300 -0.020 0.000 0.870 265 V CB 1.246 33.049 31.823 -0.034 0.000 0.984 265 V HN 0.341 nan 8.190 nan 0.000 0.451 266 S N 3.606 119.338 115.700 0.053 0.000 2.345 266 S HA -0.020 4.450 4.470 -0.001 0.000 0.220 266 S C 0.592 175.204 174.600 0.019 0.000 1.031 266 S CA 0.950 59.203 58.200 0.088 0.000 0.996 266 S CB 0.125 63.343 63.200 0.030 0.000 0.882 266 S HN 0.545 nan 8.310 nan 0.000 0.445 267 V N 3.474 123.351 119.914 -0.061 0.000 2.443 267 V HA 0.299 4.419 4.120 -0.001 0.000 0.293 267 V C -2.207 173.810 176.094 -0.129 0.000 1.021 267 V CA -1.581 60.630 62.300 -0.148 0.000 0.848 267 V CB 1.837 33.626 31.823 -0.057 0.000 0.998 267 V HN 0.166 nan 8.190 nan 0.000 0.424 268 P HA 0.153 nan 4.420 nan 0.000 0.259 268 P C -0.030 177.245 177.300 -0.042 0.000 1.480 268 P CA 0.049 63.074 63.100 -0.126 0.000 0.842 268 P CB 0.256 31.845 31.700 -0.186 0.000 1.513 269 L N -0.238 120.992 121.223 0.011 0.000 2.399 269 L HA 0.290 4.630 4.340 -0.001 0.000 0.266 269 L C 0.832 177.815 176.870 0.188 0.000 1.114 269 L CA -0.540 54.347 54.840 0.078 0.000 0.804 269 L CB 0.807 42.910 42.059 0.074 0.000 1.146 269 L HN 0.035 nan 8.230 nan 0.000 0.451 270 C N 1.122 120.525 119.300 0.172 0.000 2.407 270 C HA 0.483 4.942 4.460 -0.001 0.000 0.366 270 C C 0.539 175.659 174.990 0.216 0.000 1.213 270 C CA -0.816 58.344 59.018 0.237 0.000 2.011 270 C CB 1.691 29.455 27.740 0.040 0.000 2.306 270 C HN 0.737 nan 8.230 nan 0.000 0.527 271 R N 1.315 121.939 120.500 0.207 0.000 2.490 271 R HA 0.240 4.579 4.340 -0.001 0.000 0.278 271 R C -0.127 176.283 176.300 0.182 0.000 1.069 271 R CA -0.459 55.654 56.100 0.021 0.000 1.080 271 R CB 0.537 30.736 30.300 -0.168 0.000 1.030 271 R HN 0.527 nan 8.270 nan 0.000 0.491 272 K N 2.944 123.380 120.400 0.061 0.000 2.380 272 K HA 0.026 4.346 4.320 -0.001 0.000 0.267 272 K C -1.344 175.258 176.600 0.003 0.000 0.990 272 K CA -1.053 55.262 56.287 0.047 0.000 0.946 272 K CB 0.379 32.883 32.500 0.006 0.000 0.937 272 K HN 0.490 nan 8.250 nan 0.000 0.491 273 P HA -0.034 nan 4.420 nan 0.000 0.239 273 P C -0.139 177.122 177.300 -0.065 0.000 1.184 273 P CA 0.203 63.252 63.100 -0.085 0.000 0.760 273 P CB 0.137 31.758 31.700 -0.131 0.000 0.884 274 F N 1.461 121.439 119.950 0.045 0.000 2.572 274 F HA 0.321 4.847 4.527 -0.001 0.000 0.370 274 F C 1.816 177.641 175.800 0.043 0.000 1.103 274 F CA 0.488 58.521 58.000 0.055 0.000 1.286 274 F CB 0.167 39.227 39.000 0.099 0.000 1.105 274 F HN -0.088 nan 8.300 nan 0.000 0.583 275 G N 3.409 112.356 108.800 0.245 0.000 2.531 275 G HA2 0.619 4.579 3.960 -0.001 0.000 0.313 275 G HA3 0.619 4.579 3.960 -0.001 0.000 0.313 275 G C -2.633 172.350 174.900 0.138 0.000 1.238 275 G CA -1.315 43.873 45.100 0.148 0.000 0.994 275 G HN 0.424 nan 8.290 nan 0.000 0.493 276 P HA 0.293 nan 4.420 nan 0.000 0.276 276 P C -0.211 177.146 177.300 0.095 0.000 1.261 276 P CA -0.411 62.738 63.100 0.081 0.000 0.800 276 P CB 1.272 33.006 31.700 0.057 0.000 1.066 277 V N 1.621 121.591 119.914 0.093 0.000 2.637 277 V HA -0.009 4.111 4.120 -0.001 0.000 0.296 277 V C 1.063 177.249 176.094 0.153 0.000 1.046 277 V CA 0.144 62.527 62.300 0.139 0.000 1.066 277 V CB -0.024 31.882 31.823 0.137 0.000 0.968 277 V HN 0.610 nan 8.190 nan 0.000 0.483 278 D N 3.422 123.955 120.400 0.222 0.000 2.401 278 D HA -0.031 4.608 4.640 -0.001 0.000 0.254 278 D C 1.182 177.515 176.300 0.055 0.000 1.192 278 D CA 0.200 54.263 54.000 0.106 0.000 0.885 278 D CB 0.994 41.814 40.800 0.034 0.000 1.147 278 D HN 0.791 nan 8.370 nan 0.000 0.478 279 E N 3.481 123.692 120.200 0.019 0.000 2.233 279 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 279 E C 1.680 178.267 176.600 -0.022 0.000 1.004 279 E CA 1.385 57.798 56.400 0.023 0.000 0.819 279 E CB 0.132 29.840 29.700 0.014 0.000 0.738 279 E HN 0.566 nan 8.360 nan 0.000 0.478 280 K N -0.746 119.565 120.400 -0.150 0.000 2.362 280 K HA -0.171 4.149 4.320 -0.001 0.000 0.200 280 K C 1.023 177.510 176.600 -0.189 0.000 1.046 280 K CA 1.271 57.426 56.287 -0.220 0.000 0.952 280 K CB -0.179 32.105 32.500 -0.360 0.000 0.753 280 K HN 0.201 nan 8.250 nan 0.000 0.466 281 Y N 1.395 121.724 120.300 0.047 0.000 2.500 281 Y HA 0.194 4.744 4.550 -0.001 0.000 0.270 281 Y C 1.839 177.782 175.900 0.071 0.000 1.134 281 Y CA -0.338 57.794 58.100 0.053 0.000 1.293 281 Y CB -0.117 38.376 38.460 0.055 0.000 1.063 281 Y HN -0.085 nan 8.280 nan 0.000 0.534 282 L N 0.317 121.666 121.223 0.210 0.000 2.013 282 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 282 L C -0.356 176.575 176.870 0.101 0.000 1.073 282 L CA 1.520 56.484 54.840 0.207 0.000 0.753 282 L CB -1.755 40.426 42.059 0.203 0.000 0.890 282 L HN 0.166 nan 8.230 nan 0.000 0.432 283 P HA -0.179 nan 4.420 nan 0.000 0.215 283 P C 1.337 178.637 177.300 0.000 0.000 1.153 283 P CA 1.360 64.460 63.100 -0.000 0.000 0.853 283 P CB 0.063 31.770 31.700 0.012 0.000 0.788 284 E N -0.733 119.504 120.200 0.061 0.000 2.072 284 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 284 E C 2.013 178.645 176.600 0.053 0.000 0.985 284 E CA 0.887 57.326 56.400 0.064 0.000 0.801 284 E CB -0.596 29.172 29.700 0.113 0.000 0.750 284 E HN 0.217 nan 8.360 nan 0.000 0.452 285 L N 0.881 122.159 121.223 0.092 0.000 2.093 285 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 285 L C 2.599 179.496 176.870 0.045 0.000 1.085 285 L CA 1.083 55.999 54.840 0.126 0.000 0.755 285 L CB -0.291 41.913 42.059 0.242 0.000 0.904 285 L HN 0.048 nan 8.230 nan 0.000 0.435 286 K N 0.438 120.721 120.400 -0.195 0.000 2.057 286 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 286 K C 2.174 178.632 176.600 -0.236 0.000 1.050 286 K CA 1.263 57.196 56.287 -0.589 0.000 0.935 286 K CB -0.075 31.932 32.500 -0.821 0.000 0.715 286 K HN 0.241 nan 8.250 nan 0.000 0.439 287 A N 1.259 124.004 122.820 -0.125 0.000 1.933 287 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 287 A C 2.017 179.597 177.584 -0.007 0.000 1.175 287 A CA 1.293 53.297 52.037 -0.055 0.000 0.628 287 A CB -0.578 18.406 19.000 -0.027 0.000 0.814 287 A HN 0.394 nan 8.150 nan 0.000 0.444 288 L N -0.160 121.073 121.223 0.016 0.000 2.017 288 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 288 L C 2.655 179.574 176.870 0.082 0.000 1.073 288 L CA 2.240 57.113 54.840 0.054 0.000 0.745 288 L CB -0.937 41.162 42.059 0.067 0.000 0.894 288 L HN 0.333 nan 8.230 nan 0.000 0.432 289 A N -1.017 121.855 122.820 0.086 0.000 1.908 289 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 289 A C 2.133 179.774 177.584 0.096 0.000 1.181 289 A CA 1.764 53.875 52.037 0.123 0.000 0.627 289 A CB -0.579 18.517 19.000 0.160 0.000 0.818 289 A HN 0.629 nan 8.150 nan 0.000 0.445 290 Q N -0.574 119.250 119.800 0.040 0.000 2.084 290 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 290 Q C 2.203 178.233 176.000 0.050 0.000 0.978 290 Q CA 1.813 57.633 55.803 0.028 0.000 0.844 290 Q CB -0.579 28.153 28.738 -0.010 0.000 0.898 290 Q HN 0.922 nan 8.270 nan 0.000 0.426 291 Q N 0.542 120.377 119.800 0.058 0.000 2.020 291 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 291 Q C 2.209 178.280 176.000 0.119 0.000 0.982 291 Q CA 1.029 56.875 55.803 0.072 0.000 0.838 291 Q CB -0.062 28.717 28.738 0.068 0.000 0.899 291 Q HN 0.348 nan 8.270 nan 0.000 0.423 292 L N -0.022 121.307 121.223 0.178 0.000 2.083 292 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 292 L C 2.661 179.679 176.870 0.247 0.000 1.083 292 L CA 1.051 56.084 54.840 0.321 0.000 0.752 292 L CB -0.328 41.966 42.059 0.392 0.000 0.899 292 L HN 0.376 nan 8.230 nan 0.000 0.433 293 M N -1.160 118.535 119.600 0.159 0.000 2.175 293 M HA -0.199 4.281 4.480 -0.001 0.000 0.264 293 M C 2.312 178.613 176.300 0.002 0.000 1.063 293 M CA 1.629 56.977 55.300 0.081 0.000 1.119 293 M CB -0.305 32.342 32.600 0.079 0.000 1.377 293 M HN 0.282 nan 8.290 nan 0.000 0.415 294 Q N -0.023 119.787 119.800 0.017 0.000 2.079 294 Q HA -0.208 4.132 4.340 -0.001 0.000 0.200 294 Q C 1.966 177.943 176.000 -0.038 0.000 0.974 294 Q CA 1.455 57.252 55.803 -0.010 0.000 0.840 294 Q CB -0.189 28.553 28.738 0.006 0.000 0.898 294 Q HN 0.549 nan 8.270 nan 0.000 0.430 295 E N 0.719 120.916 120.200 -0.006 0.000 2.085 295 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 295 E C 1.025 177.502 176.600 -0.206 0.000 0.994 295 E CA 0.559 56.947 56.400 -0.020 0.000 0.801 295 E CB 0.217 29.998 29.700 0.134 0.000 0.743 295 E HN -0.056 nan 8.360 nan 0.000 0.453 296 R N 0.000 120.273 120.500 -0.378 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 296 R CA 0.000 55.661 56.100 -0.731 0.000 0.921 296 R CB 0.000 29.646 30.300 -1.090 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535