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 3k5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWNSRKVGVL GGGQLGRMLV ESANRLNIQV NVLDADNSPA KQISAHDGHV DATA SEQUENCE TGSFKEREAV RQLAKTCDVV TAEIEHVDTY ALEEVASEVK IEPSWQAIRT DATA SEQUENCE IQNKFNQKEH LRKYGIPMAE HRELVENTPA ELAKVGEQLG YPLMLKSKTX DATA SEQUENCE XXXXRGNFRV NSQDDIPEAL EALKDRPLYA EKWAYFKMEL AVIVVKTKDE DATA SEQUENCE VLSYPTVETV QEDSICKLVY APARNVSDAI NQKAQELARK AVAAFDGKGV DATA SEQUENCE FGVEMFLLED DSIMLCEIAS RIHNSGHYTI EGCALSQFDA HLRAILDLPI DATA SEQUENCE PAQSLEIRQP SIMLNIIGGA APDTHLQAAE CALSIPNASI HLYSKGAAKP DATA SEQUENCE GRKMGHITVT APTMHEAETH IQPLIDVVDR I 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 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 2 W N 1.281 122.580 121.300 -0.002 0.000 2.436 2 W HA -0.038 4.622 4.660 0.000 0.000 0.261 2 W C 0.459 176.976 176.519 -0.002 0.000 1.222 2 W CA 1.554 58.898 57.345 -0.002 0.000 1.191 2 W CB -1.192 28.268 29.460 -0.001 0.000 1.132 2 W HN 0.778 nan 8.180 nan 0.000 0.596 3 N N 1.111 119.379 118.700 -0.719 0.000 2.351 3 N HA -0.007 4.732 4.740 -0.002 0.000 0.254 3 N C 0.719 176.002 175.510 -0.378 0.000 1.241 3 N CA 0.562 53.233 53.050 -0.633 0.000 0.883 3 N CB -0.320 37.369 38.487 -1.330 0.000 1.202 3 N HN 0.106 nan 8.380 nan 0.000 0.512 4 S N -0.634 114.911 115.700 -0.258 0.000 2.517 4 S HA 0.256 4.725 4.470 -0.002 0.000 0.214 4 S C 0.696 175.235 174.600 -0.102 0.000 0.991 4 S CA -0.412 57.687 58.200 -0.169 0.000 0.906 4 S CB 0.252 63.371 63.200 -0.135 0.000 0.789 4 S HN 0.108 nan 8.310 nan 0.000 0.513 5 R N 2.393 122.853 120.500 -0.067 0.000 2.543 5 R HA 0.343 4.682 4.340 -0.002 0.000 0.277 5 R C -0.146 176.134 176.300 -0.033 0.000 1.074 5 R CA 0.111 56.191 56.100 -0.033 0.000 1.076 5 R CB 0.439 30.738 30.300 -0.000 0.000 0.993 5 R HN 0.283 nan 8.270 nan 0.000 0.459 6 K N 1.839 122.222 120.400 -0.028 0.000 2.201 6 K HA 0.282 4.601 4.320 -0.002 0.000 0.278 6 K C -0.681 175.923 176.600 0.005 0.000 1.027 6 K CA -0.593 55.678 56.287 -0.027 0.000 0.909 6 K CB 1.653 34.125 32.500 -0.046 0.000 1.062 6 K HN 0.192 nan 8.250 nan 0.000 0.465 7 V N 1.877 121.805 119.914 0.023 0.000 2.398 7 V HA 0.384 4.503 4.120 -0.002 0.000 0.286 7 V C 0.447 176.586 176.094 0.073 0.000 1.026 7 V CA -0.754 61.576 62.300 0.050 0.000 0.868 7 V CB 1.571 33.432 31.823 0.064 0.000 0.982 7 V HN 0.933 nan 8.190 nan 0.000 0.443 8 G N 2.825 111.669 108.800 0.074 0.000 2.415 8 G HA2 0.613 4.572 3.960 -0.002 0.000 0.327 8 G HA3 0.613 4.572 3.960 -0.002 0.000 0.327 8 G C -1.305 173.644 174.900 0.082 0.000 1.182 8 G CA -0.541 44.612 45.100 0.089 0.000 0.924 8 G HN 0.706 nan 8.290 nan 0.000 0.470 9 V N 3.871 123.833 119.914 0.080 0.000 2.709 9 V HA 0.625 4.744 4.120 -0.002 0.000 0.308 9 V C -0.638 175.476 176.094 0.033 0.000 1.062 9 V CA -1.007 61.324 62.300 0.052 0.000 0.901 9 V CB 1.703 33.551 31.823 0.043 0.000 1.003 9 V HN 0.623 nan 8.190 nan 0.000 0.425 10 L N 7.162 128.388 121.223 0.005 0.000 2.281 10 L HA 0.812 5.151 4.340 -0.002 0.000 0.285 10 L C 0.706 177.462 176.870 -0.190 0.000 1.074 10 L CA 0.740 55.577 54.840 -0.005 0.000 0.817 10 L CB 0.763 42.819 42.059 -0.004 0.000 1.168 10 L HN 1.118 nan 8.230 nan 0.000 0.434 11 G N 2.090 110.789 108.800 -0.169 0.000 2.674 11 G HA2 0.175 4.134 3.960 -0.002 0.000 0.686 11 G HA3 0.175 4.134 3.960 -0.002 0.000 0.686 11 G C -0.140 174.684 174.900 -0.127 0.000 1.195 11 G CA -0.465 44.427 45.100 -0.347 0.000 0.776 11 G HN 0.940 nan 8.290 nan 0.000 0.654 12 G N 0.141 108.890 108.800 -0.084 0.000 4.867 12 G HA2 0.718 4.677 3.960 -0.002 0.000 0.258 12 G HA3 0.718 4.677 3.960 -0.002 0.000 0.258 12 G C 0.697 175.539 174.900 -0.096 0.000 0.999 12 G CA 1.059 46.104 45.100 -0.091 0.000 0.797 12 G HN 1.498 nan 8.290 nan 0.000 0.505 13 G N 0.143 108.872 108.800 -0.118 0.000 2.508 13 G HA2 0.367 4.326 3.960 -0.002 0.000 0.278 13 G HA3 0.367 4.326 3.960 -0.002 0.000 0.278 13 G C 1.268 176.040 174.900 -0.214 0.000 1.389 13 G CA 0.316 45.338 45.100 -0.131 0.000 1.050 13 G HN 0.231 nan 8.290 nan 0.000 0.522 14 Q N -0.689 118.913 119.800 -0.331 0.000 2.234 14 Q HA -0.109 4.230 4.340 -0.002 0.000 0.206 14 Q C 2.314 178.031 176.000 -0.472 0.000 0.980 14 Q CA 1.244 56.670 55.803 -0.628 0.000 0.869 14 Q CB -0.546 27.285 28.738 -1.512 0.000 0.912 14 Q HN 0.568 nan 8.270 nan 0.000 0.436 15 L N 0.511 121.565 121.223 -0.281 0.000 2.005 15 L HA -0.025 4.314 4.340 -0.002 0.000 0.207 15 L C 2.666 179.461 176.870 -0.126 0.000 1.072 15 L CA 1.275 56.035 54.840 -0.133 0.000 0.744 15 L CB -1.157 40.867 42.059 -0.058 0.000 0.895 15 L HN 0.359 nan 8.230 nan 0.000 0.433 16 G N -0.334 108.385 108.800 -0.134 0.000 2.450 16 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 16 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 16 G C 1.745 176.568 174.900 -0.127 0.000 1.130 16 G CA 0.729 45.770 45.100 -0.098 0.000 0.760 16 G HN 0.240 nan 8.290 nan 0.000 0.557 17 R N -0.362 120.023 120.500 -0.192 0.000 2.070 17 R HA 0.036 4.375 4.340 -0.002 0.000 0.233 17 R C 2.656 178.806 176.300 -0.251 0.000 1.137 17 R CA 1.597 57.580 56.100 -0.194 0.000 0.945 17 R CB -0.270 29.908 30.300 -0.204 0.000 0.845 17 R HN 0.366 nan 8.270 nan 0.000 0.430 18 M N 0.095 119.416 119.600 -0.465 0.000 2.229 18 M HA -0.148 4.331 4.480 -0.002 0.000 0.264 18 M C 2.148 178.134 176.300 -0.525 0.000 1.063 18 M CA 0.990 55.820 55.300 -0.783 0.000 1.114 18 M CB -0.186 31.353 32.600 -1.769 0.000 1.387 18 M HN 0.206 nan 8.290 nan 0.000 0.420 19 L N 0.028 121.116 121.223 -0.224 0.000 2.017 19 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 19 L C 2.245 179.146 176.870 0.052 0.000 1.073 19 L CA 1.488 56.392 54.840 0.107 0.000 0.745 19 L CB -0.448 41.703 42.059 0.153 0.000 0.894 19 L HN -0.004 nan 8.230 nan 0.000 0.432 20 V N -0.367 119.544 119.914 -0.004 0.000 2.343 20 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 20 V C 2.486 178.589 176.094 0.015 0.000 1.051 20 V CA 1.931 64.245 62.300 0.024 0.000 1.036 20 V CB -0.582 31.253 31.823 0.021 0.000 0.654 20 V HN 0.500 nan 8.190 nan 0.000 0.451 21 E N 0.462 120.640 120.200 -0.038 0.000 2.033 21 E HA -0.241 4.108 4.350 -0.002 0.000 0.199 21 E C 2.356 178.971 176.600 0.025 0.000 1.011 21 E CA 1.994 58.379 56.400 -0.026 0.000 0.815 21 E CB -0.274 29.377 29.700 -0.081 0.000 0.755 21 E HN 0.678 nan 8.360 nan 0.000 0.451 22 S N 0.944 116.673 115.700 0.049 0.000 2.383 22 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 22 S C 2.109 176.775 174.600 0.110 0.000 1.030 22 S CA 1.129 59.394 58.200 0.109 0.000 1.002 22 S CB -0.223 63.086 63.200 0.182 0.000 0.829 22 S HN 0.380 nan 8.310 nan 0.000 0.467 23 A N 2.390 125.271 122.820 0.101 0.000 2.016 23 A HA -0.000 4.319 4.320 -0.002 0.000 0.217 23 A C 1.916 179.546 177.584 0.077 0.000 1.162 23 A CA 0.905 53.001 52.037 0.098 0.000 0.662 23 A CB -0.473 18.584 19.000 0.095 0.000 0.812 23 A HN 0.409 nan 8.150 nan 0.000 0.450 24 N N 0.190 118.930 118.700 0.066 0.000 2.223 24 N HA -0.106 4.633 4.740 -0.002 0.000 0.185 24 N C 1.667 177.210 175.510 0.054 0.000 1.016 24 N CA 0.789 53.870 53.050 0.053 0.000 0.863 24 N CB -0.372 38.141 38.487 0.042 0.000 0.983 24 N HN 0.373 nan 8.380 nan 0.000 0.429 25 R N 0.480 121.021 120.500 0.068 0.000 2.115 25 R HA 0.059 4.398 4.340 -0.002 0.000 0.230 25 R C 1.651 178.013 176.300 0.103 0.000 1.111 25 R CA 0.545 56.692 56.100 0.078 0.000 0.976 25 R CB -0.239 30.113 30.300 0.087 0.000 0.870 25 R HN 0.315 nan 8.270 nan 0.000 0.445 26 L N -0.002 121.294 121.223 0.122 0.000 2.607 26 L HA 0.109 4.448 4.340 -0.002 0.000 0.228 26 L C -0.294 176.597 176.870 0.035 0.000 1.123 26 L CA 0.077 55.019 54.840 0.171 0.000 0.890 26 L CB -0.333 41.873 42.059 0.246 0.000 1.103 26 L HN 0.292 nan 8.230 nan 0.000 0.468 27 N N 0.935 119.642 118.700 0.012 0.000 2.738 27 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 27 N C -0.342 175.119 175.510 -0.082 0.000 1.047 27 N CA 0.053 53.081 53.050 -0.037 0.000 0.707 27 N CB -1.037 37.406 38.487 -0.073 0.000 0.937 27 N HN 0.288 nan 8.380 nan 0.000 0.545 28 I N 0.961 121.511 120.570 -0.033 0.000 2.336 28 I HA 0.092 4.261 4.170 -0.002 0.000 0.292 28 I C 0.750 176.856 176.117 -0.018 0.000 0.991 28 I CA -0.502 60.772 61.300 -0.044 0.000 1.227 28 I CB 1.480 39.493 38.000 0.021 0.000 1.366 28 I HN 0.220 nan 8.210 nan 0.000 0.466 29 Q N 5.532 125.297 119.800 -0.058 0.000 2.332 29 Q HA 0.308 4.647 4.340 -0.002 0.000 0.263 29 Q C -1.484 174.513 176.000 -0.004 0.000 0.979 29 Q CA -0.222 55.533 55.803 -0.079 0.000 0.885 29 Q CB 1.224 29.827 28.738 -0.225 0.000 1.218 29 Q HN 0.469 nan 8.270 nan 0.000 0.405 30 V N 5.022 125.002 119.914 0.111 0.000 2.407 30 V HA 0.279 4.398 4.120 -0.002 0.000 0.291 30 V C -0.803 175.509 176.094 0.363 0.000 1.018 30 V CA -1.000 61.418 62.300 0.197 0.000 0.842 30 V CB 1.638 33.583 31.823 0.203 0.000 0.996 30 V HN 0.772 nan 8.190 nan 0.000 0.426 31 N N 3.871 122.728 118.700 0.261 0.000 2.439 31 N HA 0.404 5.143 4.740 -0.002 0.000 0.249 31 N C -0.475 175.229 175.510 0.323 0.000 1.003 31 N CA -0.207 53.084 53.050 0.401 0.000 0.942 31 N CB 1.971 40.584 38.487 0.210 0.000 1.115 31 N HN 0.387 nan 8.380 nan 0.000 0.505 32 V N 2.720 122.839 119.914 0.341 0.000 2.465 32 V HA 0.247 4.366 4.120 -0.002 0.000 0.279 32 V C 0.164 176.285 176.094 0.044 0.000 1.045 32 V CA -0.847 61.477 62.300 0.039 0.000 0.938 32 V CB 1.329 32.983 31.823 -0.282 0.000 0.986 32 V HN 0.421 nan 8.190 nan 0.000 0.467 33 L N 5.539 126.810 121.223 0.079 0.000 2.265 33 L HA 0.826 5.164 4.340 -0.002 0.000 0.289 33 L C -0.599 176.367 176.870 0.160 0.000 1.033 33 L CA 0.863 55.769 54.840 0.109 0.000 0.814 33 L CB 0.721 42.859 42.059 0.132 0.000 1.203 33 L HN 0.828 nan 8.230 nan 0.000 0.423 34 D N 2.920 123.383 120.400 0.104 0.000 2.827 34 D HA 0.460 5.099 4.640 -0.002 0.000 0.336 34 D C -0.964 175.354 176.300 0.030 0.000 1.374 34 D CA 0.187 54.272 54.000 0.142 0.000 0.794 34 D CB 1.237 42.127 40.800 0.151 0.000 1.364 34 D HN 0.762 nan 8.370 nan 0.000 0.464 35 A N 0.306 123.137 122.820 0.018 0.000 2.433 35 A HA 0.306 4.625 4.320 -0.002 0.000 0.250 35 A C -0.130 177.444 177.584 -0.017 0.000 1.113 35 A CA 0.265 52.295 52.037 -0.011 0.000 0.794 35 A CB -0.123 18.872 19.000 -0.009 0.000 1.067 35 A HN 0.431 nan 8.150 nan 0.000 0.510 36 D N -0.204 120.187 120.400 -0.015 0.000 2.304 36 D HA 0.235 4.874 4.640 -0.002 0.000 0.247 36 D C 0.574 176.862 176.300 -0.021 0.000 1.089 36 D CA 0.637 54.628 54.000 -0.015 0.000 0.910 36 D CB 0.617 41.414 40.800 -0.005 0.000 1.199 36 D HN 0.653 nan 8.370 nan 0.000 0.426 37 N N 0.030 118.714 118.700 -0.026 0.000 2.725 37 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 37 N C -0.583 174.906 175.510 -0.035 0.000 1.103 37 N CA 0.843 53.877 53.050 -0.027 0.000 0.707 37 N CB -0.630 37.849 38.487 -0.013 0.000 1.043 37 N HN 0.360 nan 8.380 nan 0.000 0.553 38 S N -0.841 114.825 115.700 -0.056 0.000 2.589 38 S HA 0.314 4.783 4.470 -0.002 0.000 0.265 38 S C -0.928 173.637 174.600 -0.057 0.000 1.342 38 S CA -0.535 57.636 58.200 -0.049 0.000 1.005 38 S CB 1.041 64.210 63.200 -0.051 0.000 0.909 38 S HN 0.041 nan 8.310 nan 0.000 0.555 39 P HA -0.146 nan 4.420 nan 0.000 0.216 39 P C 1.519 178.777 177.300 -0.069 0.000 1.154 39 P CA 2.407 65.482 63.100 -0.041 0.000 0.865 39 P CB -0.270 31.402 31.700 -0.047 0.000 0.789 40 A N -0.464 122.296 122.820 -0.100 0.000 1.898 40 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 40 A C 2.050 179.560 177.584 -0.123 0.000 1.181 40 A CA 1.778 53.748 52.037 -0.112 0.000 0.620 40 A CB -1.021 17.904 19.000 -0.126 0.000 0.819 40 A HN 0.154 nan 8.150 nan 0.000 0.442 41 K N 0.055 120.336 120.400 -0.198 0.000 2.211 41 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 41 K C 2.028 178.594 176.600 -0.056 0.000 1.047 41 K CA 1.577 57.718 56.287 -0.242 0.000 0.935 41 K CB -0.223 32.095 32.500 -0.304 0.000 0.728 41 K HN 0.694 nan 8.250 nan 0.000 0.452 42 Q N 0.669 120.439 119.800 -0.050 0.000 2.364 42 Q HA -0.102 4.236 4.340 -0.002 0.000 0.209 42 Q C 1.587 177.579 176.000 -0.014 0.000 0.977 42 Q CA 1.010 56.799 55.803 -0.024 0.000 0.885 42 Q CB -0.349 28.377 28.738 -0.021 0.000 0.941 42 Q HN 0.565 nan 8.270 nan 0.000 0.464 43 I N -3.895 116.666 120.570 -0.014 0.000 3.889 43 I HA 0.349 4.517 4.170 -0.002 0.000 0.332 43 I C 0.097 176.223 176.117 0.014 0.000 1.493 43 I CA -0.395 60.902 61.300 -0.005 0.000 1.158 43 I CB 0.980 38.971 38.000 -0.015 0.000 1.117 43 I HN -0.198 nan 8.210 nan 0.000 0.411 44 S N 1.971 117.685 115.700 0.024 0.000 2.381 44 S HA 0.645 5.114 4.470 -0.002 0.000 0.193 44 S C -0.042 174.501 174.600 -0.096 0.000 1.287 44 S CA -0.392 57.823 58.200 0.025 0.000 1.199 44 S CB 0.684 63.980 63.200 0.160 0.000 1.214 44 S HN 0.452 nan 8.310 nan 0.000 0.444 45 A N 4.194 126.975 122.820 -0.065 0.000 2.807 45 A HA 0.623 4.942 4.320 -0.002 0.000 0.307 45 A C 0.000 177.547 177.584 -0.061 0.000 1.532 45 A CA 0.038 52.029 52.037 -0.075 0.000 1.215 45 A CB -0.676 18.311 19.000 -0.022 0.000 1.127 45 A HN 0.994 nan 8.150 nan 0.000 0.543 46 H N -1.980 117.020 119.070 -0.116 0.000 2.933 46 H HA 0.586 5.141 4.556 -0.002 0.000 0.310 46 H C -0.786 174.435 175.328 -0.178 0.000 1.351 46 H CA -0.910 55.047 56.048 -0.152 0.000 1.137 46 H CB 0.641 30.290 29.762 -0.187 0.000 1.853 46 H HN 0.068 nan 8.280 nan 0.000 0.539 47 D N -0.314 120.180 120.400 0.157 0.000 2.369 47 D HA 0.145 4.784 4.640 -0.002 0.000 0.211 47 D C 1.748 178.117 176.300 0.114 0.000 1.077 47 D CA 0.758 54.809 54.000 0.085 0.000 0.842 47 D CB 0.184 41.005 40.800 0.035 0.000 0.947 47 D HN 0.819 nan 8.370 nan 0.000 0.509 48 G N -0.213 108.723 108.800 0.226 0.000 2.848 48 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.208 48 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.208 48 G C 0.796 175.806 174.900 0.183 0.000 1.152 48 G CA 0.075 45.228 45.100 0.088 0.000 0.789 48 G HN 0.244 nan 8.290 nan 0.000 0.531 49 H N -0.485 118.720 119.070 0.224 0.000 2.679 49 H HA 0.378 4.933 4.556 -0.002 0.000 0.369 49 H C -0.078 175.290 175.328 0.067 0.000 1.178 49 H CA -0.303 55.809 56.048 0.106 0.000 1.419 49 H CB 1.368 31.126 29.762 -0.007 0.000 1.458 49 H HN -0.106 nan 8.280 nan 0.000 0.605 50 V N 1.691 121.723 119.914 0.197 0.000 2.604 50 V HA 0.223 4.342 4.120 -0.002 0.000 0.305 50 V C 0.237 176.374 176.094 0.072 0.000 1.043 50 V CA -0.903 61.462 62.300 0.108 0.000 0.888 50 V CB 1.932 33.807 31.823 0.086 0.000 0.995 50 V HN 0.747 nan 8.190 nan 0.000 0.429 51 T N 3.498 118.080 114.554 0.046 0.000 2.744 51 T HA 0.769 5.118 4.350 -0.002 0.000 0.291 51 T C 0.430 175.130 174.700 0.001 0.000 0.957 51 T CA 0.265 62.377 62.100 0.020 0.000 1.002 51 T CB 1.165 70.040 68.868 0.012 0.000 0.919 51 T HN 1.317 nan 8.240 nan 0.000 0.468 52 G N 1.442 110.231 108.800 -0.018 0.000 2.323 52 G HA2 0.457 4.416 3.960 -0.002 0.000 0.291 52 G HA3 0.457 4.416 3.960 -0.002 0.000 0.291 52 G C -1.371 173.450 174.900 -0.132 0.000 1.278 52 G CA -0.639 44.426 45.100 -0.058 0.000 0.860 52 G HN 0.693 nan 8.290 nan 0.000 0.504 53 S N -1.096 114.465 115.700 -0.232 0.000 2.537 53 S HA 0.661 5.130 4.470 -0.002 0.000 0.301 53 S C 0.333 174.696 174.600 -0.395 0.000 1.092 53 S CA -0.569 57.288 58.200 -0.572 0.000 1.048 53 S CB 0.708 63.602 63.200 -0.511 0.000 1.053 53 S HN 1.028 nan 8.310 nan 0.000 0.501 54 F N 2.129 122.082 119.950 0.005 0.000 2.676 54 F HA 0.506 5.033 4.527 -0.001 0.000 0.300 54 F C 1.047 176.861 175.800 0.023 0.000 1.160 54 F CA -0.406 57.602 58.000 0.013 0.000 1.401 54 F CB -0.481 38.527 39.000 0.012 0.000 1.037 54 F HN 0.445 nan 8.300 nan 0.000 0.522 55 K N -0.013 120.346 120.400 -0.068 0.000 2.450 55 K HA 0.153 4.472 4.320 -0.002 0.000 0.206 55 K C -0.051 176.541 176.600 -0.012 0.000 1.148 55 K CA -0.030 56.260 56.287 0.005 0.000 1.014 55 K CB 0.654 33.136 32.500 -0.029 0.000 0.966 55 K HN 0.240 nan 8.250 nan 0.000 0.566 56 E N 1.645 121.816 120.200 -0.047 0.000 2.081 56 E HA 0.185 4.534 4.350 -0.002 0.000 0.276 56 E C 0.246 176.843 176.600 -0.006 0.000 0.950 56 E CA -0.269 56.111 56.400 -0.033 0.000 0.776 56 E CB 1.288 30.953 29.700 -0.058 0.000 1.094 56 E HN 0.068 nan 8.360 nan 0.000 0.402 57 R N 2.633 123.135 120.500 0.003 0.000 2.190 57 R HA -0.283 4.056 4.340 -0.002 0.000 0.255 57 R C 1.929 178.232 176.300 0.005 0.000 1.143 57 R CA 2.357 58.461 56.100 0.007 0.000 0.965 57 R CB 0.026 30.325 30.300 -0.001 0.000 0.889 57 R HN 0.626 nan 8.270 nan 0.000 0.448 58 E N -0.183 120.016 120.200 -0.001 0.000 2.158 58 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 58 E C 1.728 178.331 176.600 0.005 0.000 0.982 58 E CA 1.130 57.530 56.400 -0.000 0.000 0.823 58 E CB -0.232 29.465 29.700 -0.006 0.000 0.766 58 E HN 0.368 nan 8.360 nan 0.000 0.468 59 A N 1.981 124.802 122.820 0.003 0.000 1.845 59 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 59 A C 2.649 180.251 177.584 0.030 0.000 1.195 59 A CA 1.929 53.972 52.037 0.010 0.000 0.616 59 A CB -1.017 17.979 19.000 -0.006 0.000 0.832 59 A HN 0.136 nan 8.150 nan 0.000 0.443 60 V N 0.387 120.323 119.914 0.036 0.000 2.278 60 V HA -0.351 3.768 4.120 -0.002 0.000 0.251 60 V C 2.663 178.778 176.094 0.036 0.000 1.062 60 V CA 2.474 64.803 62.300 0.048 0.000 1.038 60 V CB -0.931 30.920 31.823 0.048 0.000 0.646 60 V HN 0.522 nan 8.190 nan 0.000 0.447 61 R N -0.723 119.790 120.500 0.022 0.000 2.120 61 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 61 R C 2.407 178.718 176.300 0.020 0.000 1.123 61 R CA 1.484 57.593 56.100 0.015 0.000 0.975 61 R CB -0.290 30.015 30.300 0.007 0.000 0.866 61 R HN 0.634 nan 8.270 nan 0.000 0.446 62 Q N 0.461 120.275 119.800 0.023 0.000 2.046 62 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 62 Q C 2.263 178.285 176.000 0.035 0.000 0.975 62 Q CA 1.073 56.891 55.803 0.026 0.000 0.836 62 Q CB -0.065 28.689 28.738 0.027 0.000 0.896 62 Q HN 0.246 nan 8.270 nan 0.000 0.428 63 L N 0.332 121.583 121.223 0.046 0.000 2.083 63 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 63 L C 2.173 179.071 176.870 0.048 0.000 1.083 63 L CA 1.668 56.542 54.840 0.058 0.000 0.752 63 L CB -0.320 41.783 42.059 0.073 0.000 0.899 63 L HN 0.125 nan 8.230 nan 0.000 0.433 64 A N -0.766 122.078 122.820 0.040 0.000 1.969 64 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 64 A C 2.350 179.950 177.584 0.027 0.000 1.169 64 A CA 1.508 53.566 52.037 0.035 0.000 0.635 64 A CB -0.570 18.449 19.000 0.031 0.000 0.810 64 A HN 0.368 nan 8.150 nan 0.000 0.445 65 K N -0.312 120.103 120.400 0.024 0.000 2.442 65 K HA -0.095 4.224 4.320 -0.002 0.000 0.198 65 K C 1.189 177.797 176.600 0.014 0.000 1.042 65 K CA 1.599 57.896 56.287 0.017 0.000 0.958 65 K CB -0.155 32.354 32.500 0.015 0.000 0.766 65 K HN 0.449 nan 8.250 nan 0.000 0.474 66 T N -0.856 113.710 114.554 0.019 0.000 3.200 66 T HA 0.227 4.576 4.350 -0.002 0.000 0.284 66 T C -0.273 174.432 174.700 0.008 0.000 1.009 66 T CA -0.598 61.508 62.100 0.011 0.000 0.907 66 T CB -0.281 68.595 68.868 0.013 0.000 1.120 66 T HN 0.075 nan 8.240 nan 0.000 0.534 67 C N 0.033 119.343 119.300 0.016 0.000 3.108 67 C HA 0.611 5.070 4.460 -0.002 0.000 0.321 67 C C 0.956 175.955 174.990 0.015 0.000 1.357 67 C CA -0.627 58.400 59.018 0.016 0.000 1.562 67 C CB 1.925 29.684 27.740 0.033 0.000 2.003 67 C HN 0.501 nan 8.230 nan 0.000 0.460 68 D N -0.384 120.025 120.400 0.014 0.000 2.369 68 D HA 0.157 4.796 4.640 -0.002 0.000 0.231 68 D C -0.069 176.246 176.300 0.025 0.000 0.967 68 D CA 1.006 55.015 54.000 0.016 0.000 0.905 68 D CB 0.209 41.014 40.800 0.009 0.000 1.044 68 D HN 0.378 nan 8.370 nan 0.000 0.487 69 V N 0.452 120.383 119.914 0.029 0.000 2.914 69 V HA 0.576 4.695 4.120 -0.002 0.000 0.314 69 V C -0.460 175.660 176.094 0.045 0.000 1.084 69 V CA -1.100 61.222 62.300 0.035 0.000 0.963 69 V CB 2.519 34.359 31.823 0.028 0.000 1.025 69 V HN -0.228 nan 8.190 nan 0.000 0.432 70 V N 1.608 121.554 119.914 0.053 0.000 2.540 70 V HA 0.758 4.877 4.120 -0.002 0.000 0.302 70 V C 0.026 176.158 176.094 0.065 0.000 1.035 70 V CA -0.042 62.295 62.300 0.060 0.000 0.873 70 V CB 1.866 33.726 31.823 0.062 0.000 0.992 70 V HN 1.098 nan 8.190 nan 0.000 0.428 71 T N 2.832 117.429 114.554 0.071 0.000 2.864 71 T HA 0.879 5.228 4.350 -0.002 0.000 0.289 71 T C -0.910 173.815 174.700 0.042 0.000 1.082 71 T CA 0.088 62.238 62.100 0.083 0.000 1.009 71 T CB 1.937 70.917 68.868 0.187 0.000 1.234 71 T HN 1.058 nan 8.240 nan 0.000 0.526 72 A N 0.950 123.768 122.820 -0.004 0.000 2.413 72 A HA 0.722 5.041 4.320 -0.002 0.000 0.307 72 A C -0.053 177.452 177.584 -0.133 0.000 1.087 72 A CA -0.609 51.385 52.037 -0.072 0.000 0.750 72 A CB 1.467 20.418 19.000 -0.082 0.000 1.296 72 A HN 0.926 nan 8.150 nan 0.000 0.423 73 E N -0.153 119.945 120.200 -0.171 0.000 2.603 73 E HA 0.421 4.770 4.350 -0.002 0.000 0.211 73 E C -0.397 176.084 176.600 -0.198 0.000 0.995 73 E CA 0.027 56.320 56.400 -0.178 0.000 0.990 73 E CB -0.342 29.270 29.700 -0.148 0.000 1.036 73 E HN 0.549 nan 8.360 nan 0.000 0.475 74 I N -1.750 118.688 120.570 -0.219 0.000 2.827 74 I HA 0.306 4.474 4.170 -0.002 0.000 0.298 74 I C 0.831 176.893 176.117 -0.091 0.000 1.235 74 I CA -1.003 60.193 61.300 -0.173 0.000 1.021 74 I CB 2.069 39.880 38.000 -0.316 0.000 1.259 74 I HN -0.050 nan 8.210 nan 0.000 0.427 75 E N 2.633 122.846 120.200 0.021 0.000 2.112 75 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 75 E C 0.120 176.721 176.600 0.002 0.000 0.979 75 E CA 0.966 57.350 56.400 -0.027 0.000 0.814 75 E CB -0.053 29.595 29.700 -0.086 0.000 0.762 75 E HN 0.798 nan 8.360 nan 0.000 0.460 76 H N 1.710 120.765 119.070 -0.024 0.000 4.160 76 H HA 0.131 4.686 4.556 -0.002 0.000 0.191 76 H C -0.111 175.268 175.328 0.085 0.000 1.546 76 H CA 0.199 56.271 56.048 0.040 0.000 1.415 76 H CB -0.843 28.965 29.762 0.076 0.000 1.703 76 H HN 0.036 nan 8.280 nan 0.000 0.771 77 V N -2.692 117.304 119.914 0.136 0.000 2.732 77 V HA 0.255 4.374 4.120 -0.002 0.000 0.310 77 V C 0.601 176.776 176.094 0.134 0.000 1.053 77 V CA -1.277 61.117 62.300 0.157 0.000 0.957 77 V CB 2.398 34.267 31.823 0.076 0.000 1.018 77 V HN 0.206 nan 8.190 nan 0.000 0.452 78 D N 2.962 123.454 120.400 0.155 0.000 2.385 78 D HA 0.057 4.696 4.640 -0.002 0.000 0.260 78 D C 1.451 177.789 176.300 0.063 0.000 1.326 78 D CA 0.903 54.976 54.000 0.121 0.000 1.023 78 D CB 1.277 42.151 40.800 0.124 0.000 1.083 78 D HN 1.007 nan 8.370 nan 0.000 0.517 79 T N -0.072 114.486 114.554 0.007 0.000 3.160 79 T HA -0.093 4.256 4.350 -0.002 0.000 0.257 79 T C 1.480 176.019 174.700 -0.268 0.000 1.147 79 T CA 0.519 62.575 62.100 -0.075 0.000 1.064 79 T CB -0.139 68.720 68.868 -0.014 0.000 0.949 79 T HN 0.266 nan 8.240 nan 0.000 0.526 80 Y N 1.350 121.602 120.300 -0.080 0.000 2.269 80 Y HA 0.412 4.961 4.550 -0.002 0.000 0.294 80 Y C 2.963 178.740 175.900 -0.205 0.000 1.120 80 Y CA 0.472 58.462 58.100 -0.184 0.000 1.159 80 Y CB -0.714 37.681 38.460 -0.107 0.000 1.024 80 Y HN 0.315 nan 8.280 nan 0.000 0.532 81 A N 0.136 122.979 122.820 0.038 0.000 1.940 81 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 81 A C 2.178 179.725 177.584 -0.063 0.000 1.176 81 A CA 1.650 53.685 52.037 -0.003 0.000 0.631 81 A CB -1.042 17.978 19.000 0.033 0.000 0.814 81 A HN 0.496 nan 8.150 nan 0.000 0.446 82 L N -1.180 119.993 121.223 -0.083 0.000 2.109 82 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 82 L C 2.651 179.360 176.870 -0.268 0.000 1.086 82 L CA 1.396 56.185 54.840 -0.085 0.000 0.760 82 L CB -0.343 41.721 42.059 0.009 0.000 0.910 82 L HN 0.574 nan 8.230 nan 0.000 0.437 83 E N 0.531 120.385 120.200 -0.577 0.000 2.038 83 E HA -0.274 4.075 4.350 -0.002 0.000 0.195 83 E C 1.850 178.125 176.600 -0.541 0.000 1.000 83 E CA 1.551 57.254 56.400 -1.161 0.000 0.803 83 E CB 0.040 28.831 29.700 -1.514 0.000 0.750 83 E HN 0.481 nan 8.360 nan 0.000 0.448 84 E N -0.241 119.769 120.200 -0.316 0.000 2.113 84 E HA -0.246 4.103 4.350 -0.002 0.000 0.210 84 E C 2.008 178.546 176.600 -0.103 0.000 1.040 84 E CA 2.033 58.339 56.400 -0.156 0.000 0.847 84 E CB -0.103 29.541 29.700 -0.093 0.000 0.755 84 E HN 0.239 nan 8.360 nan 0.000 0.459 85 V N 0.295 120.155 119.914 -0.090 0.000 3.623 85 V HA 0.087 4.206 4.120 -0.002 0.000 0.271 85 V C 1.928 178.020 176.094 -0.003 0.000 1.248 85 V CA 0.788 63.068 62.300 -0.034 0.000 1.156 85 V CB -0.167 31.649 31.823 -0.012 0.000 0.870 85 V HN 0.235 nan 8.190 nan 0.000 0.453 86 A N 1.044 123.861 122.820 -0.006 0.000 2.234 86 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 86 A C 2.309 179.940 177.584 0.078 0.000 1.167 86 A CA 1.868 53.961 52.037 0.093 0.000 0.698 86 A CB -0.457 18.683 19.000 0.233 0.000 0.779 86 A HN 0.610 nan 8.150 nan 0.000 0.475 87 S N -0.644 115.080 115.700 0.041 0.000 2.425 87 S HA -0.048 4.420 4.470 -0.002 0.000 0.225 87 S C 1.709 176.328 174.600 0.031 0.000 1.024 87 S CA 0.961 59.183 58.200 0.037 0.000 0.951 87 S CB -0.011 63.202 63.200 0.021 0.000 0.796 87 S HN 0.855 nan 8.310 nan 0.000 0.498 88 E N 0.574 120.789 120.200 0.025 0.000 2.201 88 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 88 E C 0.216 176.833 176.600 0.028 0.000 0.957 88 E CA 0.224 56.638 56.400 0.022 0.000 0.858 88 E CB 0.506 30.215 29.700 0.015 0.000 0.816 88 E HN 0.198 nan 8.360 nan 0.000 0.475 89 V N 1.358 121.293 119.914 0.036 0.000 2.962 89 V HA 0.329 4.448 4.120 -0.002 0.000 0.313 89 V C -1.437 174.691 176.094 0.057 0.000 1.099 89 V CA -1.024 61.301 62.300 0.041 0.000 0.971 89 V CB 2.017 33.864 31.823 0.039 0.000 1.028 89 V HN 0.163 nan 8.190 nan 0.000 0.430 90 K N 5.695 126.127 120.400 0.053 0.000 2.298 90 K HA 0.547 4.866 4.320 -0.002 0.000 0.280 90 K C -1.024 175.617 176.600 0.069 0.000 1.032 90 K CA -0.004 56.320 56.287 0.062 0.000 0.958 90 K CB 0.859 33.387 32.500 0.047 0.000 0.978 90 K HN 0.480 nan 8.250 nan 0.000 0.472 91 I N 2.800 123.425 120.570 0.091 0.000 2.362 91 I HA 0.162 4.331 4.170 -0.002 0.000 0.289 91 I C -0.398 175.763 176.117 0.073 0.000 0.994 91 I CA -0.539 60.820 61.300 0.100 0.000 1.158 91 I CB 1.334 39.434 38.000 0.166 0.000 1.315 91 I HN 0.472 nan 8.210 nan 0.000 0.451 92 E N 8.032 128.265 120.200 0.054 0.000 2.241 92 E HA 0.428 4.776 4.350 -0.002 0.000 0.263 92 E C -2.581 174.045 176.600 0.043 0.000 0.882 92 E CA -1.789 54.635 56.400 0.039 0.000 0.769 92 E CB 2.383 32.090 29.700 0.012 0.000 1.185 92 E HN 0.217 nan 8.360 nan 0.000 0.415 93 P HA 0.047 nan 4.420 nan 0.000 0.282 93 P C 0.055 177.362 177.300 0.011 0.000 1.287 93 P CA -0.492 62.633 63.100 0.042 0.000 0.792 93 P CB 0.491 32.228 31.700 0.061 0.000 1.163 94 S N 0.915 116.609 115.700 -0.010 0.000 2.643 94 S HA -0.099 4.370 4.470 -0.002 0.000 0.310 94 S C 1.505 176.022 174.600 -0.137 0.000 1.253 94 S CA -0.395 57.731 58.200 -0.124 0.000 1.047 94 S CB -0.569 62.475 63.200 -0.259 0.000 0.767 94 S HN 0.684 nan 8.310 nan 0.000 0.498 95 W N 3.248 124.528 121.300 -0.035 0.000 2.465 95 W HA -0.072 4.587 4.660 -0.001 0.000 0.268 95 W C 1.464 177.926 176.519 -0.096 0.000 1.242 95 W CA 0.703 58.005 57.345 -0.072 0.000 1.248 95 W CB -0.920 28.499 29.460 -0.068 0.000 1.118 95 W HN 0.755 nan 8.180 nan 0.000 0.587 96 Q N 2.241 121.513 119.800 -0.880 0.000 2.020 96 Q HA -0.038 4.301 4.340 -0.002 0.000 0.198 96 Q C 2.540 178.348 176.000 -0.320 0.000 0.974 96 Q CA 3.078 58.386 55.803 -0.823 0.000 0.829 96 Q CB -0.999 27.117 28.738 -1.035 0.000 0.894 96 Q HN 0.179 nan 8.270 nan 0.000 0.433 97 A N 0.767 123.435 122.820 -0.253 0.000 1.883 97 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 97 A C 2.186 179.681 177.584 -0.150 0.000 1.186 97 A CA 1.696 53.674 52.037 -0.099 0.000 0.624 97 A CB -0.946 18.071 19.000 0.030 0.000 0.822 97 A HN 0.499 nan 8.150 nan 0.000 0.444 98 I N -1.048 119.445 120.570 -0.129 0.000 2.208 98 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 98 I C 2.737 178.798 176.117 -0.092 0.000 1.097 98 I CA 1.894 63.121 61.300 -0.121 0.000 1.363 98 I CB -0.511 37.452 38.000 -0.062 0.000 1.051 98 I HN 0.404 nan 8.210 nan 0.000 0.413 99 R N 0.655 121.126 120.500 -0.048 0.000 2.092 99 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 99 R C 2.306 178.579 176.300 -0.044 0.000 1.119 99 R CA 1.814 57.892 56.100 -0.037 0.000 0.970 99 R CB -0.155 30.152 30.300 0.010 0.000 0.864 99 R HN 0.244 nan 8.270 nan 0.000 0.440 100 T N 0.931 115.446 114.554 -0.065 0.000 2.777 100 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 100 T C 1.764 176.439 174.700 -0.043 0.000 1.040 100 T CA 1.310 63.383 62.100 -0.045 0.000 1.141 100 T CB -0.046 68.785 68.868 -0.062 0.000 0.868 100 T HN 0.176 nan 8.240 nan 0.000 0.444 101 I N 1.394 121.900 120.570 -0.107 0.000 2.286 101 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 101 I C 2.823 178.878 176.117 -0.103 0.000 1.104 101 I CA 1.119 62.334 61.300 -0.142 0.000 1.397 101 I CB -0.377 37.458 38.000 -0.275 0.000 1.072 101 I HN 0.325 nan 8.210 nan 0.000 0.417 102 Q N 1.113 120.850 119.800 -0.105 0.000 2.437 102 Q HA -0.176 4.163 4.340 -0.002 0.000 0.210 102 Q C 0.454 176.411 176.000 -0.073 0.000 0.972 102 Q CA 0.916 56.650 55.803 -0.116 0.000 0.903 102 Q CB -0.216 28.440 28.738 -0.138 0.000 0.967 102 Q HN 0.337 nan 8.270 nan 0.000 0.486 103 N N 1.041 119.723 118.700 -0.030 0.000 2.501 103 N HA 0.122 4.861 4.740 -0.002 0.000 0.245 103 N C -0.191 175.319 175.510 0.000 0.000 0.974 103 N CA -0.208 52.847 53.050 0.009 0.000 0.941 103 N CB 1.268 39.781 38.487 0.043 0.000 1.122 103 N HN 0.097 nan 8.380 nan 0.000 0.507 104 K N 1.981 122.387 120.400 0.011 0.000 2.209 104 K HA -0.122 4.196 4.320 -0.002 0.000 0.204 104 K C 1.110 177.632 176.600 -0.130 0.000 1.048 104 K CA 1.089 57.377 56.287 0.001 0.000 0.940 104 K CB 0.014 32.586 32.500 0.121 0.000 0.729 104 K HN 0.473 nan 8.250 nan 0.000 0.451 105 F N 2.093 121.812 119.950 -0.385 0.000 2.118 105 F HA -0.059 4.467 4.527 -0.002 0.000 0.293 105 F C 1.509 177.137 175.800 -0.286 0.000 1.102 105 F CA 1.332 58.940 58.000 -0.654 0.000 1.247 105 F CB -0.285 38.290 39.000 -0.708 0.000 1.017 105 F HN -0.014 nan 8.300 nan 0.000 0.475 106 N N -0.062 118.557 118.700 -0.136 0.000 2.120 106 N HA -0.255 4.484 4.740 -0.002 0.000 0.188 106 N C 1.954 177.415 175.510 -0.081 0.000 1.024 106 N CA 1.105 54.083 53.050 -0.120 0.000 0.852 106 N CB -0.397 38.100 38.487 0.016 0.000 1.003 106 N HN 0.446 nan 8.380 nan 0.000 0.424 107 Q N 1.732 121.509 119.800 -0.038 0.000 2.077 107 Q HA -0.244 4.095 4.340 -0.002 0.000 0.206 107 Q C 1.566 177.594 176.000 0.047 0.000 0.989 107 Q CA 1.674 57.507 55.803 0.049 0.000 0.853 107 Q CB 0.040 28.793 28.738 0.025 0.000 0.907 107 Q HN 0.281 nan 8.270 nan 0.000 0.418 108 K N -0.132 120.225 120.400 -0.072 0.000 2.097 108 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 108 K C 2.040 178.597 176.600 -0.071 0.000 1.049 108 K CA 1.621 57.874 56.287 -0.057 0.000 0.933 108 K CB 0.082 32.537 32.500 -0.074 0.000 0.717 108 K HN 0.295 nan 8.250 nan 0.000 0.442 109 E N -0.433 119.641 120.200 -0.209 0.000 2.152 109 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 109 E C 1.948 178.534 176.600 -0.024 0.000 0.983 109 E CA 0.987 57.289 56.400 -0.163 0.000 0.818 109 E CB -0.207 29.311 29.700 -0.305 0.000 0.758 109 E HN 0.465 nan 8.360 nan 0.000 0.467 110 H N 1.409 120.446 119.070 -0.056 0.000 2.353 110 H HA -0.011 4.543 4.556 -0.002 0.000 0.300 110 H C 1.961 177.321 175.328 0.054 0.000 1.090 110 H CA 1.292 57.343 56.048 0.005 0.000 1.327 110 H CB -0.236 29.520 29.762 -0.011 0.000 1.383 110 H HN 0.013 nan 8.280 nan 0.000 0.508 111 L N -0.110 121.083 121.223 -0.050 0.000 2.551 111 L HA -0.003 4.335 4.340 -0.002 0.000 0.228 111 L C 2.361 179.217 176.870 -0.024 0.000 1.153 111 L CA 0.566 55.347 54.840 -0.098 0.000 0.851 111 L CB -0.200 41.835 42.059 -0.039 0.000 0.959 111 L HN 0.269 nan 8.230 nan 0.000 0.451 112 R N 0.376 120.857 120.500 -0.031 0.000 2.127 112 R HA -0.037 4.302 4.340 -0.002 0.000 0.217 112 R C 2.024 178.286 176.300 -0.064 0.000 1.074 112 R CA 0.576 56.652 56.100 -0.041 0.000 0.991 112 R CB -0.042 30.226 30.300 -0.053 0.000 0.895 112 R HN 0.342 nan 8.270 nan 0.000 0.450 113 K N -0.126 120.221 120.400 -0.088 0.000 2.360 113 K HA -0.171 4.148 4.320 -0.002 0.000 0.201 113 K C 0.984 177.350 176.600 -0.391 0.000 1.046 113 K CA 1.379 57.533 56.287 -0.221 0.000 0.940 113 K CB -0.033 32.310 32.500 -0.261 0.000 0.748 113 K HN 0.326 nan 8.250 nan 0.000 0.465 114 Y N -0.370 119.779 120.300 -0.251 0.000 2.449 114 Y HA 0.168 4.716 4.550 -0.002 0.000 0.254 114 Y C 1.333 177.141 175.900 -0.154 0.000 1.140 114 Y CA 0.133 58.097 58.100 -0.226 0.000 1.272 114 Y CB 1.147 39.424 38.460 -0.306 0.000 1.114 114 Y HN 0.203 nan 8.280 nan 0.000 0.525 115 G N 0.874 109.667 108.800 -0.011 0.000 2.142 115 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.225 115 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.225 115 G C -0.290 174.605 174.900 -0.009 0.000 1.015 115 G CA -0.344 44.744 45.100 -0.021 0.000 0.716 115 G HN 0.098 nan 8.290 nan 0.000 0.508 116 I N 1.524 122.090 120.570 -0.006 0.000 2.363 116 I HA 0.239 4.408 4.170 -0.002 0.000 0.292 116 I C -1.764 174.349 176.117 -0.007 0.000 1.075 116 I CA -3.010 58.283 61.300 -0.012 0.000 1.333 116 I CB 0.329 38.316 38.000 -0.021 0.000 1.415 116 I HN -0.095 nan 8.210 nan 0.000 0.502 117 P HA 0.219 nan 4.420 nan 0.000 0.263 117 P C -0.368 176.945 177.300 0.021 0.000 1.195 117 P CA 0.377 63.483 63.100 0.010 0.000 0.762 117 P CB 0.568 32.277 31.700 0.016 0.000 0.799 118 M N 1.311 120.932 119.600 0.034 0.000 2.924 118 M HA 0.584 5.063 4.480 -0.002 0.000 0.271 118 M C -0.619 175.732 176.300 0.085 0.000 1.280 118 M CA -1.222 54.115 55.300 0.062 0.000 0.813 118 M CB 1.736 34.369 32.600 0.055 0.000 1.658 118 M HN 0.126 nan 8.290 nan 0.000 0.467 119 A N 1.003 123.904 122.820 0.135 0.000 2.371 119 A HA 0.501 4.819 4.320 -0.002 0.000 0.257 119 A C -0.255 177.382 177.584 0.088 0.000 1.089 119 A CA -0.410 51.711 52.037 0.141 0.000 0.794 119 A CB 0.211 19.327 19.000 0.194 0.000 1.029 119 A HN 0.641 nan 8.150 nan 0.000 0.488 120 E N 1.632 121.865 120.200 0.055 0.000 2.392 120 E HA 0.330 4.679 4.350 -0.002 0.000 0.259 120 E C 0.095 176.750 176.600 0.091 0.000 1.108 120 E CA 0.194 56.573 56.400 -0.035 0.000 0.916 120 E CB 0.487 30.185 29.700 -0.003 0.000 0.989 120 E HN 0.889 nan 8.360 nan 0.000 0.432 121 H N -1.567 117.617 119.070 0.190 0.000 2.933 121 H HA 0.634 5.189 4.556 -0.002 0.000 0.310 121 H C -0.604 174.887 175.328 0.271 0.000 1.351 121 H CA -1.157 55.056 56.048 0.274 0.000 1.137 121 H CB 1.695 31.732 29.762 0.458 0.000 1.853 121 H HN 0.204 nan 8.280 nan 0.000 0.539 122 R N 1.042 121.872 120.500 0.551 0.000 2.522 122 R HA 0.176 4.515 4.340 -0.002 0.000 0.283 122 R C -0.961 175.519 176.300 0.299 0.000 1.074 122 R CA -0.706 55.623 56.100 0.382 0.000 0.925 122 R CB 2.945 33.364 30.300 0.200 0.000 1.205 122 R HN 0.749 nan 8.270 nan 0.000 0.436 123 E N 2.609 122.915 120.200 0.177 0.000 2.316 123 E HA 0.126 4.475 4.350 -0.002 0.000 0.275 123 E C -0.714 175.851 176.600 -0.058 0.000 1.029 123 E CA -0.411 55.903 56.400 -0.143 0.000 0.871 123 E CB 0.838 30.252 29.700 -0.477 0.000 1.022 123 E HN 0.244 nan 8.360 nan 0.000 0.418 124 L N 5.150 126.336 121.223 -0.062 0.000 2.264 124 L HA 0.095 4.434 4.340 -0.002 0.000 0.289 124 L C 0.811 177.646 176.870 -0.060 0.000 1.044 124 L CA -0.061 54.760 54.840 -0.032 0.000 0.807 124 L CB 1.611 43.660 42.059 -0.017 0.000 1.192 124 L HN 0.513 nan 8.230 nan 0.000 0.425 125 V N 1.056 120.947 119.914 -0.039 0.000 2.575 125 V HA 0.013 4.132 4.120 -0.002 0.000 0.242 125 V C 1.624 177.705 176.094 -0.021 0.000 1.045 125 V CA 0.757 63.035 62.300 -0.037 0.000 1.065 125 V CB -0.597 31.214 31.823 -0.020 0.000 0.717 125 V HN 0.851 nan 8.190 nan 0.000 0.467 126 E N 0.265 120.458 120.200 -0.012 0.000 2.447 126 E HA -0.013 4.336 4.350 -0.002 0.000 0.195 126 E C 0.246 176.841 176.600 -0.009 0.000 1.028 126 E CA 0.400 56.795 56.400 -0.007 0.000 0.876 126 E CB -0.386 29.313 29.700 -0.002 0.000 0.885 126 E HN 0.554 nan 8.360 nan 0.000 0.500 127 N N 1.438 120.131 118.700 -0.011 0.000 2.693 127 N HA -0.145 4.594 4.740 -0.002 0.000 0.249 127 N C -0.814 174.688 175.510 -0.014 0.000 1.119 127 N CA 1.578 54.619 53.050 -0.014 0.000 0.717 127 N CB -1.534 36.944 38.487 -0.015 0.000 1.071 127 N HN 0.573 nan 8.380 nan 0.000 0.555 128 T N -4.525 110.024 114.554 -0.007 0.000 2.902 128 T HA 0.543 4.892 4.350 -0.002 0.000 0.283 128 T C -1.654 173.045 174.700 -0.001 0.000 1.009 128 T CA -1.999 60.098 62.100 -0.005 0.000 1.051 128 T CB 2.531 71.399 68.868 0.001 0.000 0.999 128 T HN -0.315 nan 8.240 nan 0.000 0.474 129 P HA -0.105 nan 4.420 nan 0.000 0.215 129 P C 1.722 179.033 177.300 0.019 0.000 1.157 129 P CA 1.734 64.836 63.100 0.004 0.000 0.874 129 P CB -0.291 31.409 31.700 -0.001 0.000 0.790 130 A N -0.372 122.458 122.820 0.016 0.000 1.933 130 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 130 A C 2.331 179.932 177.584 0.028 0.000 1.175 130 A CA 1.846 53.897 52.037 0.023 0.000 0.628 130 A CB -1.159 17.852 19.000 0.017 0.000 0.814 130 A HN 0.233 nan 8.150 nan 0.000 0.444 131 E N -0.701 119.513 120.200 0.023 0.000 2.028 131 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 131 E C 1.947 178.566 176.600 0.032 0.000 0.984 131 E CA 1.090 57.504 56.400 0.024 0.000 0.800 131 E CB -0.216 29.494 29.700 0.016 0.000 0.758 131 E HN 0.380 nan 8.360 nan 0.000 0.448 132 L N 1.442 122.684 121.223 0.031 0.000 2.013 132 L HA -0.173 4.165 4.340 -0.002 0.000 0.212 132 L C 2.334 179.245 176.870 0.067 0.000 1.073 132 L CA 2.409 57.274 54.840 0.042 0.000 0.753 132 L CB -1.111 40.970 42.059 0.038 0.000 0.890 132 L HN 0.216 nan 8.230 nan 0.000 0.432 133 A N -0.835 122.033 122.820 0.081 0.000 1.927 133 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 133 A C 2.391 180.036 177.584 0.100 0.000 1.185 133 A CA 2.065 54.171 52.037 0.114 0.000 0.639 133 A CB -0.620 18.431 19.000 0.084 0.000 0.820 133 A HN 0.429 nan 8.150 nan 0.000 0.451 134 K N -0.365 120.074 120.400 0.065 0.000 2.002 134 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 134 K C 2.083 178.709 176.600 0.043 0.000 1.048 134 K CA 1.452 57.771 56.287 0.053 0.000 0.930 134 K CB -0.936 31.589 32.500 0.042 0.000 0.714 134 K HN 0.305 nan 8.250 nan 0.000 0.438 135 V N 0.849 120.783 119.914 0.034 0.000 2.231 135 V HA -0.293 3.826 4.120 -0.002 0.000 0.250 135 V C 2.467 178.540 176.094 -0.035 0.000 1.058 135 V CA 2.351 64.661 62.300 0.018 0.000 1.022 135 V CB -1.262 30.576 31.823 0.026 0.000 0.640 135 V HN 0.532 nan 8.190 nan 0.000 0.445 136 G N -1.235 107.517 108.800 -0.080 0.000 2.547 136 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.221 136 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.221 136 G C 1.524 176.322 174.900 -0.170 0.000 1.140 136 G CA 1.202 46.107 45.100 -0.324 0.000 0.760 136 G HN 0.588 nan 8.290 nan 0.000 0.583 137 E N -0.042 120.169 120.200 0.018 0.000 2.204 137 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 137 E C 2.632 179.249 176.600 0.027 0.000 0.990 137 E CA 0.953 57.389 56.400 0.059 0.000 0.821 137 E CB 0.020 29.762 29.700 0.069 0.000 0.750 137 E HN 0.691 nan 8.360 nan 0.000 0.477 138 Q N -0.561 119.244 119.800 0.008 0.000 2.226 138 Q HA 0.014 4.353 4.340 -0.002 0.000 0.199 138 Q C 2.224 178.228 176.000 0.007 0.000 0.945 138 Q CA 0.533 56.347 55.803 0.019 0.000 0.861 138 Q CB 0.169 28.925 28.738 0.029 0.000 0.953 138 Q HN 0.280 nan 8.270 nan 0.000 0.490 139 L N 0.119 121.325 121.223 -0.028 0.000 2.270 139 L HA 0.179 4.517 4.340 -0.002 0.000 0.210 139 L C 0.984 177.828 176.870 -0.043 0.000 1.104 139 L CA 0.512 55.337 54.840 -0.025 0.000 0.804 139 L CB -0.335 41.720 42.059 -0.006 0.000 0.937 139 L HN 0.323 nan 8.230 nan 0.000 0.450 140 G N -1.086 107.632 108.800 -0.137 0.000 2.707 140 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.686 140 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 140 G C -1.191 173.537 174.900 -0.287 0.000 1.315 140 G CA -0.821 44.225 45.100 -0.089 0.000 0.832 140 G HN -0.030 nan 8.290 nan 0.000 0.573 141 Y N 0.613 120.930 120.300 0.028 0.000 2.549 141 Y HA 0.715 5.264 4.550 -0.002 0.000 0.339 141 Y C -0.988 174.851 175.900 -0.101 0.000 1.053 141 Y CA -1.183 56.898 58.100 -0.031 0.000 1.105 141 Y CB 1.756 40.188 38.460 -0.046 0.000 1.258 141 Y HN 0.677 nan 8.280 nan 0.000 0.478 142 P HA 0.434 nan 4.420 nan 0.000 0.289 142 P C -1.532 175.714 177.300 -0.091 0.000 1.299 142 P CA -0.290 62.712 63.100 -0.163 0.000 0.766 142 P CB 1.042 32.329 31.700 -0.688 0.000 1.226 143 L N -3.796 117.471 121.223 0.072 0.000 2.568 143 L HA 0.705 5.044 4.340 -0.002 0.000 0.257 143 L C -0.768 176.341 176.870 0.399 0.000 1.024 143 L CA -1.427 53.586 54.840 0.288 0.000 0.854 143 L CB 0.547 42.632 42.059 0.043 0.000 1.460 143 L HN 0.139 nan 8.230 nan 0.000 0.409 144 M N 2.416 122.234 119.600 0.363 0.000 2.055 144 M HA 0.522 5.001 4.480 -0.002 0.000 0.347 144 M C -1.036 175.317 176.300 0.088 0.000 1.123 144 M CA -0.917 54.533 55.300 0.249 0.000 1.035 144 M CB 0.450 33.117 32.600 0.112 0.000 1.484 144 M HN 0.694 nan 8.290 nan 0.000 0.428 145 L N 7.072 128.375 121.223 0.133 0.000 2.477 145 L HA 0.325 4.664 4.340 -0.002 0.000 0.272 145 L C -0.796 176.063 176.870 -0.017 0.000 1.157 145 L CA 0.922 55.797 54.840 0.059 0.000 0.889 145 L CB -0.275 41.891 42.059 0.179 0.000 1.158 145 L HN 0.675 nan 8.230 nan 0.000 0.473 146 K N 3.208 123.478 120.400 -0.217 0.000 2.422 146 K HA 0.629 4.947 4.320 -0.002 0.000 0.251 146 K C -0.709 175.848 176.600 -0.073 0.000 0.933 146 K CA -0.712 55.455 56.287 -0.199 0.000 0.798 146 K CB 1.535 33.879 32.500 -0.260 0.000 1.238 146 K HN 0.569 nan 8.250 nan 0.000 0.428 147 S N 0.812 116.558 115.700 0.077 0.000 2.585 147 S HA 0.213 4.682 4.470 -0.002 0.000 0.277 147 S C 0.561 175.310 174.600 0.249 0.000 1.241 147 S CA -0.939 57.347 58.200 0.144 0.000 1.041 147 S CB 1.473 64.739 63.200 0.109 0.000 0.987 147 S HN 0.646 nan 8.310 nan 0.000 0.512 148 K N 0.811 121.361 120.400 0.251 0.000 2.155 148 K HA 0.007 4.326 4.320 -0.002 0.000 0.203 148 K C 1.157 177.825 176.600 0.114 0.000 1.052 148 K CA 1.074 57.488 56.287 0.212 0.000 0.948 148 K CB -0.527 32.051 32.500 0.130 0.000 0.728 148 K HN 0.831 nan 8.250 nan 0.000 0.448 156 G N 0.667 109.528 108.800 0.101 0.000 3.651 156 G HA2 0.229 4.188 3.960 -0.002 0.000 0.279 156 G HA3 0.229 4.188 3.960 -0.002 0.000 0.279 156 G C -0.399 174.569 174.900 0.113 0.000 1.024 156 G CA -0.147 45.017 45.100 0.106 0.000 0.813 156 G HN -0.015 nan 8.290 nan 0.000 0.518 157 N N 0.134 118.909 118.700 0.124 0.000 2.292 157 N HA 0.640 5.379 4.740 -0.002 0.000 0.303 157 N C -1.984 173.649 175.510 0.206 0.000 1.140 157 N CA -0.560 52.572 53.050 0.136 0.000 0.788 157 N CB 2.328 40.875 38.487 0.100 0.000 1.361 157 N HN 0.021 nan 8.380 nan 0.000 0.489 158 F N 0.727 120.713 119.950 0.060 0.000 2.653 158 F HA 0.285 4.811 4.527 -0.002 0.000 0.327 158 F C -0.145 175.717 175.800 0.104 0.000 1.195 158 F CA -0.930 57.113 58.000 0.071 0.000 0.993 158 F CB 1.302 40.332 39.000 0.050 0.000 1.259 158 F HN 0.329 nan 8.300 nan 0.000 0.478 159 R N 5.597 126.035 120.500 -0.103 0.000 2.296 159 R HA 0.545 4.884 4.340 -0.002 0.000 0.323 159 R C -1.809 174.541 176.300 0.083 0.000 1.067 159 R CA -0.126 56.018 56.100 0.072 0.000 0.946 159 R CB 0.637 30.941 30.300 0.006 0.000 0.991 159 R HN 0.447 nan 8.270 nan 0.000 0.448 160 V N 6.166 126.221 119.914 0.234 0.000 2.328 160 V HA 0.105 4.224 4.120 -0.002 0.000 0.278 160 V C 0.455 176.681 176.094 0.219 0.000 1.021 160 V CA -0.824 61.657 62.300 0.302 0.000 0.838 160 V CB 1.252 33.292 31.823 0.361 0.000 0.999 160 V HN 0.889 nan 8.190 nan 0.000 0.447 161 N N 2.898 121.654 118.700 0.093 0.000 2.188 161 N HA -0.053 4.686 4.740 -0.002 0.000 0.184 161 N C 0.721 176.176 175.510 -0.091 0.000 1.018 161 N CA 1.045 54.091 53.050 -0.007 0.000 0.858 161 N CB 0.168 38.594 38.487 -0.103 0.000 0.989 161 N HN 0.757 nan 8.380 nan 0.000 0.426 162 S N -1.544 113.956 115.700 -0.333 0.000 2.727 162 S HA 0.262 4.731 4.470 -0.002 0.000 0.278 162 S C 0.638 174.718 174.600 -0.867 0.000 1.186 162 S CA -0.803 56.805 58.200 -0.987 0.000 0.836 162 S CB 2.173 65.104 63.200 -0.448 0.000 1.186 162 S HN -0.069 nan 8.310 nan 0.000 0.499 163 Q N 0.639 119.979 119.800 -0.766 0.000 2.014 163 Q HA -0.185 4.154 4.340 -0.002 0.000 0.207 163 Q C 0.922 176.854 176.000 -0.112 0.000 0.993 163 Q CA 2.605 58.253 55.803 -0.260 0.000 0.850 163 Q CB -0.603 28.049 28.738 -0.143 0.000 0.916 163 Q HN 0.782 nan 8.270 nan 0.000 0.417 164 D N 0.056 120.382 120.400 -0.123 0.000 2.271 164 D HA -0.164 4.475 4.640 -0.002 0.000 0.207 164 D C 0.717 177.004 176.300 -0.022 0.000 0.983 164 D CA 1.536 55.500 54.000 -0.060 0.000 0.878 164 D CB -0.133 40.634 40.800 -0.056 0.000 0.920 164 D HN 0.423 nan 8.370 nan 0.000 0.479 165 D N -0.484 119.915 120.400 -0.001 0.000 2.347 165 D HA 0.008 4.647 4.640 -0.002 0.000 0.215 165 D C 1.821 178.144 176.300 0.038 0.000 0.976 165 D CA 0.053 54.096 54.000 0.071 0.000 0.884 165 D CB 0.078 40.985 40.800 0.177 0.000 0.915 165 D HN 0.240 nan 8.370 nan 0.000 0.526 166 I N 1.318 121.905 120.570 0.027 0.000 2.147 166 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 166 I C -0.520 175.554 176.117 -0.072 0.000 1.059 166 I CA 1.569 62.870 61.300 0.001 0.000 1.320 166 I CB -1.464 36.559 38.000 0.039 0.000 1.021 166 I HN 0.062 nan 8.210 nan 0.000 0.415 167 P HA -0.212 nan 4.420 nan 0.000 0.211 167 P C 1.620 178.844 177.300 -0.127 0.000 1.179 167 P CA 1.624 64.681 63.100 -0.071 0.000 0.910 167 P CB -0.069 31.607 31.700 -0.040 0.000 0.785 168 E N -0.435 119.690 120.200 -0.125 0.000 2.058 168 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 168 E C 1.906 178.201 176.600 -0.508 0.000 0.997 168 E CA 1.433 57.729 56.400 -0.173 0.000 0.801 168 E CB -0.682 29.003 29.700 -0.025 0.000 0.746 168 E HN 0.005 nan 8.360 nan 0.000 0.450 169 A N 0.921 123.283 122.820 -0.764 0.000 1.948 169 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 169 A C 2.204 179.392 177.584 -0.661 0.000 1.177 169 A CA 1.562 52.800 52.037 -1.333 0.000 0.636 169 A CB -0.655 17.882 19.000 -0.771 0.000 0.815 169 A HN 0.358 nan 8.150 nan 0.000 0.449 170 L N -1.427 119.593 121.223 -0.337 0.000 2.131 170 L HA -0.075 4.264 4.340 -0.002 0.000 0.206 170 L C 2.730 179.515 176.870 -0.141 0.000 1.087 170 L CA 0.985 55.716 54.840 -0.183 0.000 0.767 170 L CB -0.389 41.605 42.059 -0.108 0.000 0.917 170 L HN 0.308 nan 8.230 nan 0.000 0.441 171 E N 0.614 120.729 120.200 -0.142 0.000 2.006 171 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 171 E C 2.266 178.808 176.600 -0.096 0.000 0.993 171 E CA 1.368 57.715 56.400 -0.087 0.000 0.808 171 E CB -0.332 29.326 29.700 -0.070 0.000 0.764 171 E HN 0.324 nan 8.360 nan 0.000 0.449 172 A N 0.816 123.546 122.820 -0.150 0.000 2.067 172 A HA -0.220 4.098 4.320 -0.002 0.000 0.226 172 A C 1.648 179.218 177.584 -0.024 0.000 1.246 172 A CA 1.814 53.790 52.037 -0.102 0.000 0.689 172 A CB -0.552 18.307 19.000 -0.235 0.000 0.826 172 A HN 0.306 nan 8.150 nan 0.000 0.497 173 L N -0.662 120.527 121.223 -0.056 0.000 2.783 173 L HA 0.141 4.480 4.340 -0.002 0.000 0.265 173 L C 0.712 177.575 176.870 -0.013 0.000 1.398 173 L CA -0.599 54.240 54.840 -0.002 0.000 0.802 173 L CB 0.805 42.867 42.059 0.005 0.000 1.126 173 L HN 0.283 nan 8.230 nan 0.000 0.529 174 K N -0.817 119.576 120.400 -0.012 0.000 1.983 174 K HA -0.110 4.208 4.320 -0.002 0.000 0.225 174 K C 1.154 177.755 176.600 0.002 0.000 1.030 174 K CA 1.333 57.613 56.287 -0.011 0.000 1.027 174 K CB -0.797 31.697 32.500 -0.009 0.000 0.757 174 K HN -0.020 nan 8.250 nan 0.000 0.444 175 D N 1.009 121.415 120.400 0.010 0.000 2.248 175 D HA -0.177 4.462 4.640 -0.002 0.000 0.191 175 D C 0.192 176.504 176.300 0.020 0.000 1.013 175 D CA 1.489 55.498 54.000 0.015 0.000 0.883 175 D CB -0.363 40.449 40.800 0.021 0.000 0.915 175 D HN 0.356 nan 8.370 nan 0.000 0.448 176 R N 0.759 121.276 120.500 0.027 0.000 2.543 176 R HA 0.398 4.737 4.340 -0.002 0.000 0.277 176 R C -2.294 174.023 176.300 0.029 0.000 1.074 176 R CA -1.046 55.075 56.100 0.036 0.000 1.076 176 R CB -0.253 30.078 30.300 0.051 0.000 0.993 176 R HN -0.003 nan 8.270 nan 0.000 0.459 177 P HA 0.291 nan 4.420 nan 0.000 0.281 177 P C -0.817 176.508 177.300 0.042 0.000 1.249 177 P CA -0.240 62.872 63.100 0.020 0.000 0.810 177 P CB 0.917 32.623 31.700 0.011 0.000 1.008 178 L N 1.626 122.867 121.223 0.030 0.000 2.357 178 L HA 0.687 5.026 4.340 -0.002 0.000 0.244 178 L C -1.058 175.877 176.870 0.108 0.000 1.115 178 L CA -0.955 53.934 54.840 0.082 0.000 0.919 178 L CB 1.058 43.125 42.059 0.014 0.000 1.532 178 L HN 0.382 nan 8.230 nan 0.000 0.416 179 Y N -1.088 119.166 120.300 -0.078 0.000 2.592 179 Y HA 0.907 5.456 4.550 -0.002 0.000 0.334 179 Y C -1.274 174.648 175.900 0.036 0.000 1.136 179 Y CA -1.661 56.393 58.100 -0.076 0.000 1.042 179 Y CB 1.074 39.438 38.460 -0.160 0.000 1.325 179 Y HN 0.687 nan 8.280 nan 0.000 0.457 180 A N 1.770 124.506 122.820 -0.140 0.000 2.355 180 A HA 0.684 5.003 4.320 -0.002 0.000 0.324 180 A C -1.014 176.567 177.584 -0.005 0.000 1.117 180 A CA -0.835 51.107 52.037 -0.159 0.000 0.785 180 A CB 1.434 20.419 19.000 -0.025 0.000 1.254 180 A HN 0.807 nan 8.150 nan 0.000 0.453 181 E N 1.192 121.377 120.200 -0.024 0.000 2.204 181 E HA 0.243 4.592 4.350 -0.002 0.000 0.276 181 E C -0.527 176.159 176.600 0.143 0.000 0.974 181 E CA -0.723 55.754 56.400 0.128 0.000 0.815 181 E CB 1.089 30.865 29.700 0.126 0.000 1.119 181 E HN 0.549 nan 8.360 nan 0.000 0.393 182 K N 3.498 123.994 120.400 0.160 0.000 2.401 182 K HA -0.022 4.297 4.320 -0.002 0.000 0.278 182 K C -0.311 176.397 176.600 0.180 0.000 1.018 182 K CA -0.225 56.158 56.287 0.160 0.000 0.981 182 K CB 0.513 33.095 32.500 0.138 0.000 0.933 182 K HN 0.579 nan 8.250 nan 0.000 0.477 183 W N 1.977 123.256 121.300 -0.035 0.000 2.231 183 W HA 0.048 4.707 4.660 -0.001 0.000 0.341 183 W C -0.495 175.935 176.519 -0.148 0.000 1.298 183 W CA -0.244 57.010 57.345 -0.153 0.000 1.266 183 W CB 0.558 29.827 29.460 -0.320 0.000 1.172 183 W HN 0.540 nan 8.180 nan 0.000 0.568 184 A N 6.401 128.661 122.820 -0.932 0.000 2.273 184 A HA 0.362 4.681 4.320 -0.002 0.000 0.315 184 A C -1.636 175.485 177.584 -0.772 0.000 1.256 184 A CA -0.542 51.136 52.037 -0.597 0.000 0.851 184 A CB 0.229 18.794 19.000 -0.726 0.000 1.172 184 A HN 0.575 nan 8.150 nan 0.000 0.508 185 Y N 3.515 123.703 120.300 -0.186 0.000 2.636 185 Y HA 0.321 4.870 4.550 -0.002 0.000 0.334 185 Y C 0.080 175.841 175.900 -0.231 0.000 1.286 185 Y CA -0.247 57.749 58.100 -0.173 0.000 1.688 185 Y CB -0.606 37.857 38.460 0.005 0.000 1.662 185 Y HN 0.637 nan 8.280 nan 0.000 0.465 186 F N -0.423 119.421 119.950 -0.178 0.000 2.370 186 F HA 0.462 4.988 4.527 -0.002 0.000 0.324 186 F C 0.841 176.641 175.800 -0.002 0.000 1.116 186 F CA -1.566 56.382 58.000 -0.087 0.000 1.123 186 F CB 0.956 39.864 39.000 -0.152 0.000 1.238 186 F HN 0.160 nan 8.300 nan 0.000 0.536 187 K N 0.943 121.488 120.400 0.241 0.000 2.361 187 K HA 0.366 4.685 4.320 -0.002 0.000 0.194 187 K C -0.198 176.550 176.600 0.246 0.000 1.032 187 K CA 0.145 56.529 56.287 0.162 0.000 1.048 187 K CB 0.601 33.163 32.500 0.102 0.000 0.842 187 K HN 0.850 nan 8.250 nan 0.000 0.526 188 M N 1.133 120.950 119.600 0.361 0.000 2.562 188 M HA 0.205 4.684 4.480 -0.002 0.000 0.281 188 M C -2.028 174.352 176.300 0.135 0.000 1.195 188 M CA -0.389 55.059 55.300 0.247 0.000 0.888 188 M CB 2.677 35.350 32.600 0.122 0.000 1.731 188 M HN -0.043 nan 8.290 nan 0.000 0.493 189 E N 3.322 123.534 120.200 0.020 0.000 2.216 189 E HA 0.676 5.025 4.350 -0.002 0.000 0.279 189 E C -1.536 175.041 176.600 -0.038 0.000 0.997 189 E CA -0.588 55.752 56.400 -0.099 0.000 0.817 189 E CB 1.665 31.261 29.700 -0.173 0.000 1.096 189 E HN 0.495 nan 8.360 nan 0.000 0.393 190 L N 0.787 121.967 121.223 -0.072 0.000 2.333 190 L HA 0.867 5.206 4.340 -0.002 0.000 0.263 190 L C -0.588 176.235 176.870 -0.078 0.000 1.014 190 L CA -1.068 53.742 54.840 -0.051 0.000 0.820 190 L CB 1.883 43.928 42.059 -0.023 0.000 1.352 190 L HN 0.508 nan 8.230 nan 0.000 0.421 191 A N 1.009 123.801 122.820 -0.047 0.000 2.475 191 A HA 0.914 5.233 4.320 -0.002 0.000 0.301 191 A C -1.383 176.189 177.584 -0.021 0.000 1.059 191 A CA -0.600 51.403 52.037 -0.057 0.000 0.710 191 A CB 2.102 21.085 19.000 -0.029 0.000 1.288 191 A HN 0.388 nan 8.150 nan 0.000 0.408 192 V N 2.948 122.843 119.914 -0.031 0.000 2.577 192 V HA 0.377 4.496 4.120 -0.002 0.000 0.303 192 V C -0.987 175.119 176.094 0.021 0.000 1.042 192 V CA -0.538 61.775 62.300 0.022 0.000 0.872 192 V CB 1.668 33.502 31.823 0.017 0.000 0.998 192 V HN 0.733 nan 8.190 nan 0.000 0.423 193 I N 5.323 125.946 120.570 0.087 0.000 2.304 193 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 193 I C 0.172 176.401 176.117 0.186 0.000 1.018 193 I CA -0.302 61.039 61.300 0.068 0.000 1.260 193 I CB 1.394 39.362 38.000 -0.053 0.000 1.390 193 I HN 0.272 nan 8.210 nan 0.000 0.475 194 V N 7.337 127.328 119.914 0.128 0.000 2.612 194 V HA 0.509 4.628 4.120 -0.002 0.000 0.301 194 V C 0.025 176.214 176.094 0.159 0.000 1.046 194 V CA -0.732 61.633 62.300 0.108 0.000 0.946 194 V CB 2.389 34.227 31.823 0.026 0.000 1.003 194 V HN 0.390 nan 8.190 nan 0.000 0.459 195 V N 3.743 123.721 119.914 0.107 0.000 2.380 195 V HA 0.389 4.508 4.120 -0.002 0.000 0.286 195 V C -0.076 176.052 176.094 0.056 0.000 1.015 195 V CA -0.827 61.540 62.300 0.112 0.000 0.834 195 V CB 1.324 33.190 31.823 0.071 0.000 1.009 195 V HN 0.772 nan 8.190 nan 0.000 0.428 196 K N 3.646 124.103 120.400 0.095 0.000 2.264 196 K HA 0.515 4.834 4.320 -0.002 0.000 0.277 196 K C 0.222 176.852 176.600 0.051 0.000 1.067 196 K CA -0.191 56.117 56.287 0.036 0.000 0.900 196 K CB 1.282 33.779 32.500 -0.006 0.000 1.124 196 K HN 0.872 nan 8.250 nan 0.000 0.469 197 T N -0.037 114.524 114.554 0.011 0.000 2.925 197 T HA 0.170 4.519 4.350 -0.002 0.000 0.285 197 T C 1.194 175.893 174.700 -0.002 0.000 1.021 197 T CA -0.872 61.229 62.100 0.002 0.000 1.042 197 T CB 1.711 70.571 68.868 -0.013 0.000 1.037 197 T HN 0.543 nan 8.240 nan 0.000 0.481 198 K N 0.969 121.368 120.400 -0.002 0.000 2.127 198 K HA -0.259 4.059 4.320 -0.002 0.000 0.212 198 K C 1.103 177.698 176.600 -0.008 0.000 1.050 198 K CA 2.445 58.731 56.287 -0.002 0.000 0.929 198 K CB -0.468 32.031 32.500 -0.003 0.000 0.715 198 K HN 0.612 nan 8.250 nan 0.000 0.457 199 D N -0.838 119.554 120.400 -0.013 0.000 2.380 199 D HA 0.165 4.804 4.640 -0.002 0.000 0.212 199 D C 0.018 176.304 176.300 -0.024 0.000 1.021 199 D CA 0.363 54.352 54.000 -0.018 0.000 0.884 199 D CB 0.514 41.302 40.800 -0.020 0.000 1.001 199 D HN 0.420 nan 8.370 nan 0.000 0.506 200 E N -1.020 119.164 120.200 -0.027 0.000 2.459 200 E HA 0.502 4.851 4.350 -0.002 0.000 0.275 200 E C -1.519 175.058 176.600 -0.038 0.000 0.987 200 E CA -0.777 55.603 56.400 -0.034 0.000 0.828 200 E CB 3.035 32.713 29.700 -0.035 0.000 1.428 200 E HN -0.361 nan 8.360 nan 0.000 0.457 201 V N 2.574 122.460 119.914 -0.046 0.000 2.409 201 V HA 0.401 4.520 4.120 -0.002 0.000 0.290 201 V C -0.594 175.471 176.094 -0.049 0.000 1.017 201 V CA -0.543 61.725 62.300 -0.054 0.000 0.841 201 V CB 0.761 32.539 31.823 -0.075 0.000 1.003 201 V HN 0.452 nan 8.190 nan 0.000 0.426 202 L N 3.509 124.705 121.223 -0.045 0.000 2.304 202 L HA 0.934 5.273 4.340 -0.002 0.000 0.268 202 L C 0.200 177.044 176.870 -0.044 0.000 1.010 202 L CA -0.490 54.314 54.840 -0.060 0.000 0.813 202 L CB 2.290 44.292 42.059 -0.094 0.000 1.315 202 L HN 0.741 nan 8.230 nan 0.000 0.445 203 S N -1.478 114.189 115.700 -0.054 0.000 2.579 203 S HA 0.636 5.105 4.470 -0.002 0.000 0.272 203 S C -1.213 173.397 174.600 0.018 0.000 1.141 203 S CA -0.834 57.379 58.200 0.021 0.000 0.843 203 S CB 1.345 64.566 63.200 0.034 0.000 1.122 203 S HN 0.353 nan 8.310 nan 0.000 0.468 204 Y N 0.882 121.199 120.300 0.028 0.000 2.418 204 Y HA 0.560 5.110 4.550 -0.001 0.000 0.327 204 Y C -2.179 173.765 175.900 0.073 0.000 1.309 204 Y CA -1.921 56.216 58.100 0.061 0.000 1.423 204 Y CB 0.412 38.927 38.460 0.092 0.000 1.423 204 Y HN 0.462 nan 8.280 nan 0.000 0.532 205 P HA 0.036 nan 4.420 nan 0.000 0.271 205 P C -0.834 176.538 177.300 0.121 0.000 1.233 205 P CA -0.099 63.096 63.100 0.159 0.000 0.789 205 P CB 0.310 32.089 31.700 0.132 0.000 0.951 206 T N 0.759 115.348 114.554 0.058 0.000 2.884 206 T HA 0.370 4.719 4.350 -0.002 0.000 0.298 206 T C 0.200 174.895 174.700 -0.008 0.000 0.998 206 T CA -0.182 61.934 62.100 0.028 0.000 1.124 206 T CB -0.040 68.837 68.868 0.015 0.000 0.931 206 T HN 0.315 nan 8.240 nan 0.000 0.531 207 V N 1.063 120.960 119.914 -0.028 0.000 3.046 207 V HA 0.697 4.816 4.120 -0.002 0.000 0.316 207 V C -0.394 175.689 176.094 -0.018 0.000 1.104 207 V CA -1.201 61.053 62.300 -0.076 0.000 1.006 207 V CB 2.046 33.738 31.823 -0.218 0.000 1.058 207 V HN 0.869 nan 8.190 nan 0.000 0.440 208 E N 1.839 122.053 120.200 0.023 0.000 2.197 208 E HA 0.600 4.949 4.350 -0.002 0.000 0.281 208 E C -0.547 176.121 176.600 0.113 0.000 0.995 208 E CA -0.313 56.131 56.400 0.073 0.000 0.808 208 E CB 1.591 31.346 29.700 0.092 0.000 1.093 208 E HN 1.076 nan 8.360 nan 0.000 0.394 209 T N 0.042 114.643 114.554 0.079 0.000 2.908 209 T HA 0.592 4.940 4.350 -0.002 0.000 0.290 209 T C -0.550 174.213 174.700 0.104 0.000 1.034 209 T CA -0.817 61.330 62.100 0.077 0.000 1.010 209 T CB 1.615 70.498 68.868 0.026 0.000 1.068 209 T HN 0.167 nan 8.240 nan 0.000 0.481 210 V N 2.123 122.105 119.914 0.113 0.000 2.483 210 V HA 0.464 4.583 4.120 -0.002 0.000 0.297 210 V C -0.166 175.978 176.094 0.084 0.000 1.027 210 V CA -0.793 61.581 62.300 0.124 0.000 0.855 210 V CB 1.517 33.460 31.823 0.200 0.000 0.995 210 V HN 0.985 nan 8.190 nan 0.000 0.424 211 Q N 2.208 122.058 119.800 0.084 0.000 2.180 211 Q HA 0.729 5.068 4.340 -0.002 0.000 0.241 211 Q C -0.659 175.383 176.000 0.069 0.000 0.970 211 Q CA -0.608 55.236 55.803 0.068 0.000 0.919 211 Q CB 2.083 30.863 28.738 0.071 0.000 1.222 211 Q HN 0.817 nan 8.270 nan 0.000 0.482 212 E N 0.594 120.828 120.200 0.056 0.000 2.349 212 E HA 0.152 4.500 4.350 -0.002 0.000 0.290 212 E C -1.574 175.053 176.600 0.044 0.000 0.901 212 E CA -0.256 56.175 56.400 0.052 0.000 0.800 212 E CB 0.718 30.447 29.700 0.049 0.000 1.303 212 E HN 0.622 nan 8.360 nan 0.000 0.397 213 D N 3.259 123.685 120.400 0.042 0.000 2.800 213 D HA -0.191 4.448 4.640 -0.002 0.000 0.232 213 D C -0.068 176.255 176.300 0.038 0.000 1.137 213 D CA 1.597 55.617 54.000 0.035 0.000 0.718 213 D CB -1.393 39.425 40.800 0.030 0.000 1.084 213 D HN 0.530 nan 8.370 nan 0.000 0.432 214 S N -2.643 113.084 115.700 0.046 0.000 3.084 214 S HA -0.259 4.210 4.470 -0.002 0.000 0.277 214 S C 0.425 175.050 174.600 0.041 0.000 1.295 214 S CA 1.134 59.364 58.200 0.049 0.000 1.170 214 S CB -1.311 61.917 63.200 0.048 0.000 1.412 214 S HN 0.653 nan 8.310 nan 0.000 0.669 215 I N 0.639 121.230 120.570 0.035 0.000 2.474 215 I HA 0.387 4.556 4.170 -0.002 0.000 0.294 215 I C 0.998 177.127 176.117 0.020 0.000 1.005 215 I CA -0.954 60.361 61.300 0.024 0.000 1.113 215 I CB 1.538 39.552 38.000 0.022 0.000 1.289 215 I HN 0.320 nan 8.210 nan 0.000 0.436 216 C N 6.067 125.367 119.300 0.000 0.000 2.538 216 C HA -0.014 4.445 4.460 -0.002 0.000 0.408 216 C C 1.559 176.549 174.990 0.001 0.000 1.421 216 C CA 0.534 59.546 59.018 -0.009 0.000 1.642 216 C CB -0.413 27.292 27.740 -0.058 0.000 2.553 216 C HN 1.010 nan 8.230 nan 0.000 0.604 217 K N 2.853 123.261 120.400 0.014 0.000 2.312 217 K HA 0.391 4.710 4.320 -0.002 0.000 0.206 217 K C -0.230 176.369 176.600 -0.002 0.000 1.121 217 K CA 0.255 56.554 56.287 0.020 0.000 0.923 217 K CB 0.157 32.683 32.500 0.043 0.000 1.162 217 K HN 0.751 nan 8.250 nan 0.000 0.478 218 L N 1.000 122.222 121.223 -0.002 0.000 2.371 218 L HA 0.475 4.813 4.340 -0.002 0.000 0.262 218 L C -1.396 175.415 176.870 -0.100 0.000 1.006 218 L CA -1.135 53.655 54.840 -0.083 0.000 0.818 218 L CB 2.555 44.566 42.059 -0.081 0.000 1.354 218 L HN -0.222 nan 8.230 nan 0.000 0.415 219 V N 1.171 120.933 119.914 -0.252 0.000 2.623 219 V HA 0.381 4.500 4.120 -0.002 0.000 0.304 219 V C -1.522 174.355 176.094 -0.363 0.000 1.054 219 V CA -0.667 61.529 62.300 -0.174 0.000 0.882 219 V CB 1.878 33.630 31.823 -0.118 0.000 1.002 219 V HN 0.426 nan 8.190 nan 0.000 0.424 220 Y N 2.837 123.086 120.300 -0.084 0.000 2.417 220 Y HA 0.710 5.259 4.550 -0.002 0.000 0.336 220 Y C 0.520 176.310 175.900 -0.182 0.000 0.961 220 Y CA -0.508 57.534 58.100 -0.098 0.000 1.215 220 Y CB 1.742 40.172 38.460 -0.050 0.000 1.120 220 Y HN 0.707 nan 8.280 nan 0.000 0.499 221 A N 6.830 129.543 122.820 -0.178 0.000 2.256 221 A HA 0.659 4.978 4.320 -0.002 0.000 0.317 221 A C -2.711 174.782 177.584 -0.151 0.000 1.318 221 A CA -1.769 50.054 52.037 -0.355 0.000 0.894 221 A CB 0.372 18.752 19.000 -1.034 0.000 1.165 221 A HN 0.365 nan 8.150 nan 0.000 0.525 222 P HA 0.437 nan 4.420 nan 0.000 0.281 222 P C 0.054 177.340 177.300 -0.022 0.000 1.281 222 P CA -0.461 62.590 63.100 -0.083 0.000 0.811 222 P CB 0.796 32.480 31.700 -0.026 0.000 1.154 223 A N 1.294 124.106 122.820 -0.014 0.000 2.567 223 A HA -0.012 4.307 4.320 -0.002 0.000 0.240 223 A C 0.575 178.161 177.584 0.003 0.000 1.053 223 A CA 0.204 52.248 52.037 0.012 0.000 0.755 223 A CB -0.730 18.274 19.000 0.006 0.000 0.978 223 A HN 0.370 nan 8.150 nan 0.000 0.507 224 R N 2.050 122.541 120.500 -0.015 0.000 2.537 224 R HA 0.086 4.425 4.340 -0.002 0.000 0.280 224 R C 0.162 176.442 176.300 -0.033 0.000 1.058 224 R CA 0.558 56.634 56.100 -0.040 0.000 1.057 224 R CB 0.073 30.299 30.300 -0.125 0.000 0.973 224 R HN 0.948 nan 8.270 nan 0.000 0.438 225 N N -0.674 118.014 118.700 -0.020 0.000 2.678 225 N HA -0.199 4.540 4.740 -0.002 0.000 0.268 225 N C -1.360 174.147 175.510 -0.006 0.000 1.010 225 N CA 0.161 53.203 53.050 -0.013 0.000 0.784 225 N CB -0.959 37.518 38.487 -0.017 0.000 0.905 225 N HN 0.149 nan 8.380 nan 0.000 0.552 226 V N 0.138 120.052 119.914 -0.000 0.000 2.482 226 V HA 0.452 4.571 4.120 -0.002 0.000 0.295 226 V C 0.536 176.635 176.094 0.008 0.000 1.026 226 V CA -0.664 61.640 62.300 0.007 0.000 0.856 226 V CB 1.711 33.539 31.823 0.008 0.000 1.001 226 V HN 0.607 nan 8.190 nan 0.000 0.424 227 S N 2.377 118.083 115.700 0.009 0.000 2.569 227 S HA 0.011 4.480 4.470 -0.002 0.000 0.274 227 S C 0.884 175.490 174.600 0.009 0.000 1.353 227 S CA 0.068 58.273 58.200 0.008 0.000 1.023 227 S CB 0.630 63.835 63.200 0.009 0.000 0.876 227 S HN 0.701 nan 8.310 nan 0.000 0.540 228 D N 1.906 122.312 120.400 0.009 0.000 2.133 228 D HA -0.077 4.562 4.640 -0.002 0.000 0.195 228 D C 2.218 178.524 176.300 0.009 0.000 0.997 228 D CA 1.962 55.968 54.000 0.009 0.000 0.840 228 D CB -0.808 39.997 40.800 0.008 0.000 0.947 228 D HN 0.736 nan 8.370 nan 0.000 0.452 229 A N 0.335 123.159 122.820 0.008 0.000 1.902 229 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 229 A C 2.382 179.972 177.584 0.010 0.000 1.181 229 A CA 1.028 53.070 52.037 0.008 0.000 0.623 229 A CB -0.722 18.283 19.000 0.007 0.000 0.818 229 A HN 0.244 nan 8.150 nan 0.000 0.443 230 I N -0.056 120.521 120.570 0.012 0.000 2.226 230 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 230 I C 2.541 178.665 176.117 0.013 0.000 1.100 230 I CA 1.336 62.645 61.300 0.015 0.000 1.374 230 I CB -0.507 37.504 38.000 0.019 0.000 1.057 230 I HN 0.466 nan 8.210 nan 0.000 0.413 231 N N 1.039 119.747 118.700 0.012 0.000 2.036 231 N HA -0.286 4.453 4.740 -0.002 0.000 0.195 231 N C 1.925 177.442 175.510 0.012 0.000 1.037 231 N CA 1.964 55.022 53.050 0.013 0.000 0.855 231 N CB -0.134 38.362 38.487 0.015 0.000 1.033 231 N HN 0.437 nan 8.380 nan 0.000 0.423 232 Q N -0.214 119.592 119.800 0.009 0.000 2.119 232 Q HA -0.067 4.272 4.340 -0.002 0.000 0.201 232 Q C 1.716 177.717 176.000 0.002 0.000 0.972 232 Q CA 0.993 56.800 55.803 0.006 0.000 0.847 232 Q CB 0.148 28.888 28.738 0.004 0.000 0.903 232 Q HN 0.118 nan 8.270 nan 0.000 0.433 233 K N 0.297 120.700 120.400 0.004 0.000 2.026 233 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 233 K C 1.844 178.443 176.600 -0.002 0.000 1.048 233 K CA 1.301 57.589 56.287 0.002 0.000 0.929 233 K CB -0.756 31.747 32.500 0.006 0.000 0.713 233 K HN 0.247 nan 8.250 nan 0.000 0.439 234 A N 1.180 124.000 122.820 -0.000 0.000 1.883 234 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 234 A C 2.214 179.791 177.584 -0.011 0.000 1.186 234 A CA 1.850 53.883 52.037 -0.008 0.000 0.624 234 A CB -0.570 18.428 19.000 -0.004 0.000 0.822 234 A HN 0.436 nan 8.150 nan 0.000 0.444 235 Q N -0.866 118.933 119.800 -0.002 0.000 2.096 235 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 235 Q C 2.107 178.100 176.000 -0.012 0.000 0.982 235 Q CA 1.760 57.564 55.803 0.001 0.000 0.850 235 Q CB -0.173 28.571 28.738 0.010 0.000 0.901 235 Q HN 0.790 nan 8.270 nan 0.000 0.422 236 E N 0.121 120.313 120.200 -0.013 0.000 2.051 236 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 236 E C 1.937 178.521 176.600 -0.026 0.000 0.991 236 E CA 0.903 57.291 56.400 -0.019 0.000 0.799 236 E CB -0.073 29.618 29.700 -0.015 0.000 0.748 236 E HN 0.166 nan 8.360 nan 0.000 0.449 237 L N 1.133 122.341 121.223 -0.024 0.000 1.994 237 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 237 L C 2.171 179.017 176.870 -0.040 0.000 1.071 237 L CA 2.299 57.121 54.840 -0.030 0.000 0.745 237 L CB -1.261 40.782 42.059 -0.026 0.000 0.892 237 L HN 0.038 nan 8.230 nan 0.000 0.431 238 A N 0.237 123.033 122.820 -0.040 0.000 1.869 238 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 238 A C 2.433 179.983 177.584 -0.057 0.000 1.203 238 A CA 2.315 54.324 52.037 -0.046 0.000 0.638 238 A CB -0.705 18.274 19.000 -0.035 0.000 0.831 238 A HN 0.568 nan 8.150 nan 0.000 0.450 239 R N -0.668 119.800 120.500 -0.052 0.000 2.083 239 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 239 R C 2.454 178.701 176.300 -0.087 0.000 1.137 239 R CA 1.782 57.841 56.100 -0.068 0.000 0.951 239 R CB -0.369 29.901 30.300 -0.051 0.000 0.851 239 R HN 0.669 nan 8.270 nan 0.000 0.434 240 K N 0.532 120.890 120.400 -0.071 0.000 2.097 240 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 240 K C 1.993 178.521 176.600 -0.119 0.000 1.049 240 K CA 1.421 57.660 56.287 -0.079 0.000 0.933 240 K CB -0.037 32.433 32.500 -0.050 0.000 0.717 240 K HN 0.174 nan 8.250 nan 0.000 0.442 241 A N 0.465 123.226 122.820 -0.099 0.000 1.897 241 A HA -0.041 4.278 4.320 -0.002 0.000 0.215 241 A C 2.159 179.703 177.584 -0.066 0.000 1.181 241 A CA 1.150 53.126 52.037 -0.101 0.000 0.620 241 A CB -0.394 18.598 19.000 -0.013 0.000 0.821 241 A HN 0.156 nan 8.150 nan 0.000 0.443 242 V N 0.016 119.893 119.914 -0.061 0.000 2.515 242 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 242 V C 2.855 178.836 176.094 -0.187 0.000 1.058 242 V CA 1.627 63.847 62.300 -0.133 0.000 1.064 242 V CB -0.963 30.614 31.823 -0.409 0.000 0.675 242 V HN 0.581 nan 8.190 nan 0.000 0.461 243 A N -0.134 122.557 122.820 -0.215 0.000 2.216 243 A HA 0.127 4.446 4.320 -0.002 0.000 0.214 243 A C 2.181 179.581 177.584 -0.306 0.000 1.160 243 A CA 1.242 53.153 52.037 -0.210 0.000 0.725 243 A CB -0.409 18.505 19.000 -0.145 0.000 0.784 243 A HN 0.547 nan 8.150 nan 0.000 0.472 244 A N -1.110 121.352 122.820 -0.597 0.000 2.235 244 A HA 0.428 4.747 4.320 -0.002 0.000 0.208 244 A C 0.287 177.291 177.584 -0.966 0.000 1.172 244 A CA 0.061 51.450 52.037 -1.079 0.000 0.786 244 A CB -0.374 17.575 19.000 -1.751 0.000 0.804 244 A HN 0.370 nan 8.150 nan 0.000 0.479 245 F N -0.499 119.311 119.950 -0.233 0.000 2.470 245 F HA 0.502 5.027 4.527 -0.002 0.000 0.329 245 F C -0.220 175.498 175.800 -0.137 0.000 1.072 245 F CA -1.268 56.621 58.000 -0.185 0.000 0.989 245 F CB 1.004 39.907 39.000 -0.162 0.000 1.193 245 F HN -0.109 nan 8.300 nan 0.000 0.481 246 D N 0.557 121.005 120.400 0.081 0.000 2.210 246 D HA 0.587 5.226 4.640 -0.002 0.000 0.249 246 D C 0.206 176.541 176.300 0.058 0.000 1.062 246 D CA 0.486 54.492 54.000 0.011 0.000 0.891 246 D CB 1.544 42.305 40.800 -0.065 0.000 1.186 246 D HN 0.880 nan 8.370 nan 0.000 0.432 247 G N 1.117 109.949 108.800 0.052 0.000 2.515 247 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.686 247 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.686 247 G C -0.889 174.098 174.900 0.144 0.000 1.274 247 G CA -0.965 44.187 45.100 0.086 0.000 0.874 247 G HN 0.429 nan 8.290 nan 0.000 0.631 248 K N -0.344 120.132 120.400 0.127 0.000 2.211 248 K HA 0.834 5.153 4.320 -0.002 0.000 0.237 248 K C 0.454 177.162 176.600 0.179 0.000 1.002 248 K CA 0.089 56.454 56.287 0.129 0.000 0.885 248 K CB 1.884 34.408 32.500 0.040 0.000 1.136 248 K HN 2.236 nan 8.250 nan 0.000 0.448 249 G N -0.433 108.476 108.800 0.180 0.000 2.357 249 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.643 249 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.643 249 G C -1.481 173.660 174.900 0.402 0.000 1.358 249 G CA -1.101 44.129 45.100 0.216 0.000 0.986 249 G HN 0.342 nan 8.290 nan 0.000 0.620 250 V N 0.617 120.846 119.914 0.526 0.000 2.583 250 V HA 0.640 4.759 4.120 -0.002 0.000 0.287 250 V C -0.152 175.983 176.094 0.069 0.000 1.051 250 V CA 0.210 62.656 62.300 0.244 0.000 1.010 250 V CB 0.855 32.721 31.823 0.071 0.000 0.988 250 V HN 0.563 nan 8.190 nan 0.000 0.478 251 F N 2.093 122.016 119.950 -0.046 0.000 2.540 251 F HA 0.693 5.219 4.527 -0.002 0.000 0.317 251 F C 0.633 176.345 175.800 -0.147 0.000 1.104 251 F CA -0.689 57.245 58.000 -0.110 0.000 0.913 251 F CB 2.064 40.998 39.000 -0.110 0.000 1.170 251 F HN 0.513 nan 8.300 nan 0.000 0.450 252 G N 2.117 110.870 108.800 -0.077 0.000 2.370 252 G HA2 0.559 4.518 3.960 -0.002 0.000 0.317 252 G HA3 0.559 4.518 3.960 -0.002 0.000 0.317 252 G C -1.614 173.077 174.900 -0.347 0.000 1.162 252 G CA -0.574 44.346 45.100 -0.301 0.000 0.922 252 G HN 0.449 nan 8.290 nan 0.000 0.454 253 V N 3.188 122.955 119.914 -0.245 0.000 2.347 253 V HA 0.300 4.419 4.120 -0.002 0.000 0.280 253 V C -0.085 175.872 176.094 -0.229 0.000 1.021 253 V CA -0.747 61.436 62.300 -0.195 0.000 0.847 253 V CB 1.138 32.896 31.823 -0.108 0.000 0.990 253 V HN 0.788 nan 8.190 nan 0.000 0.444 254 E N 5.632 125.675 120.200 -0.262 0.000 2.197 254 E HA 0.672 5.021 4.350 -0.002 0.000 0.281 254 E C -0.788 175.606 176.600 -0.343 0.000 0.995 254 E CA -0.427 55.812 56.400 -0.270 0.000 0.808 254 E CB 1.965 31.507 29.700 -0.264 0.000 1.093 254 E HN 0.561 nan 8.360 nan 0.000 0.394 255 M N 1.932 121.341 119.600 -0.318 0.000 2.690 255 M HA 0.488 4.967 4.480 -0.002 0.000 0.302 255 M C -0.948 175.149 176.300 -0.339 0.000 1.234 255 M CA -0.678 54.411 55.300 -0.352 0.000 0.853 255 M CB 1.819 34.323 32.600 -0.159 0.000 1.748 255 M HN 0.424 nan 8.290 nan 0.000 0.469 256 F N 1.445 121.318 119.950 -0.128 0.000 2.469 256 F HA 0.527 5.052 4.527 -0.002 0.000 0.332 256 F C -0.563 175.228 175.800 -0.015 0.000 1.103 256 F CA -1.198 56.717 58.000 -0.142 0.000 0.979 256 F CB 1.554 40.510 39.000 -0.073 0.000 1.137 256 F HN 0.244 nan 8.300 nan 0.000 0.463 257 L N 5.196 126.567 121.223 0.246 0.000 2.272 257 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 257 L C -0.777 176.225 176.870 0.219 0.000 1.032 257 L CA -0.404 54.541 54.840 0.174 0.000 0.810 257 L CB 0.555 42.694 42.059 0.133 0.000 1.205 257 L HN 0.481 nan 8.230 nan 0.000 0.422 258 L N 3.635 124.962 121.223 0.172 0.000 2.399 258 L HA 0.292 4.631 4.340 -0.002 0.000 0.265 258 L C 1.293 178.233 176.870 0.116 0.000 1.089 258 L CA -0.613 54.323 54.840 0.160 0.000 0.802 258 L CB 1.042 43.184 42.059 0.139 0.000 1.180 258 L HN 0.611 nan 8.230 nan 0.000 0.454 259 E N 0.859 121.120 120.200 0.101 0.000 2.187 259 E HA -0.249 4.100 4.350 -0.002 0.000 0.199 259 E C 0.955 177.585 176.600 0.049 0.000 1.004 259 E CA 1.649 58.089 56.400 0.066 0.000 0.813 259 E CB 0.023 29.750 29.700 0.045 0.000 0.736 259 E HN 0.662 nan 8.360 nan 0.000 0.468 260 D N -0.885 119.545 120.400 0.050 0.000 2.325 260 D HA -0.063 4.576 4.640 -0.002 0.000 0.234 260 D C -0.207 176.117 176.300 0.040 0.000 1.122 260 D CA 0.365 54.387 54.000 0.037 0.000 0.850 260 D CB 0.011 40.831 40.800 0.033 0.000 0.921 260 D HN -0.015 nan 8.370 nan 0.000 0.513 261 D N -0.591 119.839 120.400 0.050 0.000 2.978 261 D HA -0.183 4.456 4.640 -0.002 0.000 0.205 261 D C -0.147 176.183 176.300 0.049 0.000 1.093 261 D CA 1.282 55.311 54.000 0.047 0.000 1.006 261 D CB -1.717 39.103 40.800 0.033 0.000 1.116 261 D HN 0.545 nan 8.370 nan 0.000 0.419 262 S N -0.137 115.596 115.700 0.056 0.000 2.601 262 S HA 0.582 5.051 4.470 -0.002 0.000 0.271 262 S C 0.364 175.008 174.600 0.073 0.000 1.305 262 S CA -0.741 57.492 58.200 0.055 0.000 1.022 262 S CB 1.614 64.845 63.200 0.053 0.000 0.940 262 S HN 0.225 nan 8.310 nan 0.000 0.525 263 I N 2.249 122.855 120.570 0.060 0.000 2.336 263 I HA 0.386 4.555 4.170 -0.002 0.000 0.292 263 I C 0.090 176.246 176.117 0.064 0.000 0.991 263 I CA -0.271 61.066 61.300 0.062 0.000 1.227 263 I CB 1.350 39.368 38.000 0.029 0.000 1.366 263 I HN 0.500 nan 8.210 nan 0.000 0.466 264 M N 5.931 125.588 119.600 0.096 0.000 2.465 264 M HA 0.416 4.895 4.480 -0.002 0.000 0.316 264 M C -1.082 175.195 176.300 -0.038 0.000 1.121 264 M CA -1.092 54.260 55.300 0.086 0.000 0.934 264 M CB 2.653 35.380 32.600 0.212 0.000 1.692 264 M HN 0.382 nan 8.290 nan 0.000 0.444 265 L N 2.513 123.695 121.223 -0.070 0.000 2.367 265 L HA 0.176 4.514 4.340 -0.002 0.000 0.275 265 L C 0.389 177.073 176.870 -0.310 0.000 1.129 265 L CA 0.445 55.181 54.840 -0.172 0.000 0.839 265 L CB 1.295 43.298 42.059 -0.093 0.000 1.133 265 L HN 0.991 nan 8.230 nan 0.000 0.453 266 C N 4.251 123.210 119.300 -0.568 0.000 2.823 266 C HA 0.382 4.841 4.460 -0.002 0.000 0.284 266 C C 0.642 175.455 174.990 -0.295 0.000 1.358 266 C CA 0.808 59.383 59.018 -0.738 0.000 1.697 266 C CB -0.685 26.268 27.740 -1.311 0.000 2.137 266 C HN 0.976 nan 8.230 nan 0.000 0.564 267 E N -0.319 119.736 120.200 -0.242 0.000 2.429 267 E HA 0.583 4.932 4.350 -0.002 0.000 0.280 267 E C -1.559 174.958 176.600 -0.138 0.000 1.068 267 E CA -0.729 55.595 56.400 -0.127 0.000 0.837 267 E CB 0.885 30.540 29.700 -0.074 0.000 1.357 267 E HN 0.382 nan 8.360 nan 0.000 0.455 268 I N 0.390 120.899 120.570 -0.101 0.000 2.608 268 I HA 0.680 4.849 4.170 -0.002 0.000 0.295 268 I C -0.932 175.109 176.117 -0.125 0.000 1.049 268 I CA -1.169 60.064 61.300 -0.113 0.000 1.063 268 I CB 2.038 39.999 38.000 -0.065 0.000 1.248 268 I HN 0.732 nan 8.210 nan 0.000 0.424 269 A N 2.871 125.601 122.820 -0.151 0.000 2.331 269 A HA 0.530 4.848 4.320 -0.002 0.000 0.320 269 A C 0.199 177.657 177.584 -0.210 0.000 1.138 269 A CA -0.560 51.395 52.037 -0.137 0.000 0.790 269 A CB 0.973 19.951 19.000 -0.037 0.000 1.206 269 A HN 0.752 nan 8.150 nan 0.000 0.470 270 S N 1.881 117.381 115.700 -0.333 0.000 3.227 270 S HA 0.398 4.867 4.470 -0.002 0.000 0.249 270 S C 0.313 174.510 174.600 -0.673 0.000 1.322 270 S CA -0.261 57.513 58.200 -0.710 0.000 1.253 270 S CB -1.061 61.785 63.200 -0.590 0.000 1.076 270 S HN 0.889 nan 8.310 nan 0.000 0.471 271 R N -0.716 119.495 120.500 -0.481 0.000 2.789 271 R HA 0.441 4.780 4.340 -0.002 0.000 0.279 271 R C -0.744 175.394 176.300 -0.271 0.000 1.010 271 R CA -1.328 54.535 56.100 -0.396 0.000 0.855 271 R CB 0.121 30.252 30.300 -0.282 0.000 1.312 271 R HN 0.219 nan 8.270 nan 0.000 0.479 272 I N -0.385 119.991 120.570 -0.324 0.000 2.775 272 I HA 0.221 4.390 4.170 -0.002 0.000 0.290 272 I C -0.251 175.809 176.117 -0.094 0.000 1.203 272 I CA 0.298 61.430 61.300 -0.282 0.000 1.433 272 I CB 0.305 38.096 38.000 -0.349 0.000 1.354 272 I HN 0.508 nan 8.210 nan 0.000 0.579 273 H N 5.271 124.216 119.070 -0.209 0.000 2.895 273 H HA 0.167 4.722 4.556 -0.002 0.000 0.373 273 H C 0.208 175.389 175.328 -0.245 0.000 1.174 273 H CA -0.574 55.375 56.048 -0.166 0.000 1.144 273 H CB 2.053 31.714 29.762 -0.168 0.000 1.793 273 H HN 0.890 nan 8.280 nan 0.000 0.551 274 N N 0.884 119.116 118.700 -0.781 0.000 2.111 274 N HA -0.277 4.462 4.740 -0.002 0.000 0.197 274 N C 1.617 176.687 175.510 -0.734 0.000 1.011 274 N CA 2.313 54.819 53.050 -0.908 0.000 0.880 274 N CB 0.115 38.218 38.487 -0.640 0.000 1.031 274 N HN 0.582 nan 8.380 nan 0.000 0.444 275 S N -1.347 114.192 115.700 -0.269 0.000 2.469 275 S HA -0.021 4.448 4.470 -0.002 0.000 0.238 275 S C 1.677 176.280 174.600 0.005 0.000 0.998 275 S CA 0.906 59.087 58.200 -0.032 0.000 0.957 275 S CB -0.165 63.125 63.200 0.149 0.000 0.764 275 S HN 0.410 nan 8.310 nan 0.000 0.514 276 G N -0.182 108.539 108.800 -0.131 0.000 3.189 276 G HA2 0.157 4.116 3.960 -0.002 0.000 0.225 276 G HA3 0.157 4.116 3.960 -0.002 0.000 0.225 276 G C 0.775 175.494 174.900 -0.301 0.000 1.159 276 G CA -0.280 44.674 45.100 -0.244 0.000 0.763 276 G HN 0.500 nan 8.290 nan 0.000 0.549 277 H N 0.157 119.094 119.070 -0.221 0.000 2.489 277 H HA -0.144 4.411 4.556 -0.002 0.000 0.293 277 H C 2.075 177.276 175.328 -0.211 0.000 1.066 277 H CA 0.759 56.669 56.048 -0.230 0.000 1.305 277 H CB -0.465 28.974 29.762 -0.538 0.000 1.386 277 H HN 0.743 nan 8.280 nan 0.000 0.551 278 Y N 0.790 121.078 120.300 -0.020 0.000 2.483 278 Y HA -0.136 4.412 4.550 -0.003 0.000 0.291 278 Y C 2.197 178.110 175.900 0.021 0.000 1.143 278 Y CA 1.131 59.235 58.100 0.007 0.000 1.289 278 Y CB -0.996 37.450 38.460 -0.023 0.000 0.983 278 Y HN 0.115 nan 8.280 nan 0.000 0.556 279 T N -2.039 111.929 114.554 -0.977 0.000 3.077 279 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 279 T C 1.609 176.218 174.700 -0.152 0.000 1.146 279 T CA 1.266 62.944 62.100 -0.704 0.000 1.091 279 T CB -0.786 67.503 68.868 -0.965 0.000 0.892 279 T HN 0.569 nan 8.240 nan 0.000 0.533 280 I N 0.750 121.308 120.570 -0.020 0.000 2.163 280 I HA -0.066 4.103 4.170 -0.002 0.000 0.240 280 I C 2.580 178.774 176.117 0.129 0.000 1.081 280 I CA 1.478 62.849 61.300 0.117 0.000 1.353 280 I CB -0.133 37.976 38.000 0.182 0.000 1.054 280 I HN 0.243 nan 8.210 nan 0.000 0.407 281 E N 0.344 120.632 120.200 0.147 0.000 2.364 281 E HA 0.034 4.383 4.350 -0.002 0.000 0.196 281 E C 2.005 178.695 176.600 0.150 0.000 0.990 281 E CA 0.603 57.092 56.400 0.149 0.000 0.886 281 E CB -0.085 29.716 29.700 0.167 0.000 0.866 281 E HN 0.413 nan 8.360 nan 0.000 0.493 282 G N -0.409 108.496 108.800 0.174 0.000 2.421 282 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.217 282 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.217 282 G C 0.591 175.611 174.900 0.201 0.000 1.143 282 G CA 0.473 45.714 45.100 0.236 0.000 0.784 282 G HN 0.261 nan 8.290 nan 0.000 0.541 283 C N -1.778 117.615 119.300 0.156 0.000 2.913 283 C HA 0.745 5.204 4.460 -0.002 0.000 0.322 283 C C 1.861 176.933 174.990 0.137 0.000 1.292 283 C CA -0.180 58.945 59.018 0.177 0.000 1.649 283 C CB 1.501 29.404 27.740 0.270 0.000 2.139 283 C HN 0.367 nan 8.230 nan 0.000 0.475 284 A N 0.320 123.209 122.820 0.116 0.000 1.969 284 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 284 A C 0.444 178.086 177.584 0.098 0.000 1.169 284 A CA 1.605 53.695 52.037 0.088 0.000 0.635 284 A CB -0.157 18.879 19.000 0.060 0.000 0.810 284 A HN 0.589 nan 8.150 nan 0.000 0.445 285 L N 0.790 122.089 121.223 0.127 0.000 2.319 285 L HA 0.358 4.697 4.340 -0.002 0.000 0.281 285 L C 0.682 177.681 176.870 0.216 0.000 1.005 285 L CA -0.330 54.595 54.840 0.142 0.000 0.828 285 L CB 0.956 43.075 42.059 0.100 0.000 1.227 285 L HN 0.343 nan 8.230 nan 0.000 0.415 286 S N 2.932 118.729 115.700 0.162 0.000 2.617 286 S HA 0.156 4.625 4.470 -0.002 0.000 0.259 286 S C 1.045 175.675 174.600 0.050 0.000 1.301 286 S CA 0.209 58.461 58.200 0.086 0.000 0.984 286 S CB 0.491 63.801 63.200 0.184 0.000 0.954 286 S HN 0.678 nan 8.310 nan 0.000 0.572 287 Q N -0.177 119.441 119.800 -0.303 0.000 2.291 287 Q HA -0.038 4.301 4.340 -0.002 0.000 0.205 287 Q C 1.327 177.059 176.000 -0.446 0.000 0.970 287 Q CA 1.324 56.859 55.803 -0.447 0.000 0.876 287 Q CB -0.637 27.623 28.738 -0.797 0.000 0.935 287 Q HN 0.757 nan 8.270 nan 0.000 0.455 288 F N 1.623 121.582 119.950 0.015 0.000 2.149 288 F HA -0.045 4.481 4.527 -0.002 0.000 0.294 288 F C 1.860 177.723 175.800 0.105 0.000 1.095 288 F CA 0.948 58.977 58.000 0.048 0.000 1.276 288 F CB -0.166 38.836 39.000 0.003 0.000 1.023 288 F HN 0.055 nan 8.300 nan 0.000 0.480 289 D N 0.466 121.009 120.400 0.238 0.000 2.117 289 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 289 D C 2.315 178.702 176.300 0.144 0.000 0.987 289 D CA 1.442 55.549 54.000 0.179 0.000 0.829 289 D CB -0.542 40.351 40.800 0.155 0.000 0.961 289 D HN 0.229 nan 8.370 nan 0.000 0.460 290 A N 0.068 122.976 122.820 0.146 0.000 1.930 290 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 290 A C 2.029 179.685 177.584 0.121 0.000 1.175 290 A CA 1.769 53.885 52.037 0.131 0.000 0.627 290 A CB -0.766 18.354 19.000 0.201 0.000 0.815 290 A HN 0.283 nan 8.150 nan 0.000 0.443 291 H N -0.037 119.055 119.070 0.037 0.000 2.321 291 H HA -0.007 4.548 4.556 -0.002 0.000 0.300 291 H C 1.799 177.158 175.328 0.052 0.000 1.087 291 H CA 1.947 58.013 56.048 0.029 0.000 1.319 291 H CB -0.296 29.466 29.762 0.000 0.000 1.379 291 H HN 0.336 nan 8.280 nan 0.000 0.501 292 L N -0.157 121.088 121.223 0.037 0.000 2.012 292 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 292 L C 2.786 179.647 176.870 -0.014 0.000 1.073 292 L CA 1.653 56.498 54.840 0.009 0.000 0.748 292 L CB -0.357 41.769 42.059 0.111 0.000 0.891 292 L HN 0.312 nan 8.230 nan 0.000 0.431 293 R N -0.460 120.052 120.500 0.019 0.000 2.080 293 R HA -0.183 4.156 4.340 -0.002 0.000 0.236 293 R C 2.406 178.691 176.300 -0.026 0.000 1.137 293 R CA 1.461 57.567 56.100 0.009 0.000 0.943 293 R CB -0.571 29.735 30.300 0.011 0.000 0.846 293 R HN 0.385 nan 8.270 nan 0.000 0.431 294 A N 2.046 124.837 122.820 -0.048 0.000 1.873 294 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 294 A C 2.222 179.759 177.584 -0.077 0.000 1.193 294 A CA 1.981 53.986 52.037 -0.053 0.000 0.629 294 A CB -0.932 18.054 19.000 -0.024 0.000 0.826 294 A HN 0.552 nan 8.150 nan 0.000 0.447 295 I N -2.625 117.845 120.570 -0.166 0.000 2.361 295 I HA -0.119 4.050 4.170 -0.002 0.000 0.251 295 I C 1.622 177.709 176.117 -0.051 0.000 1.133 295 I CA 1.718 62.939 61.300 -0.132 0.000 1.413 295 I CB -0.271 37.598 38.000 -0.219 0.000 1.073 295 I HN 0.251 nan 8.210 nan 0.000 0.424 296 L N 1.176 122.380 121.223 -0.030 0.000 2.607 296 L HA 0.152 4.491 4.340 -0.002 0.000 0.228 296 L C -0.248 176.638 176.870 0.026 0.000 1.123 296 L CA 0.076 54.927 54.840 0.017 0.000 0.890 296 L CB -0.396 41.695 42.059 0.053 0.000 1.103 296 L HN 0.247 nan 8.230 nan 0.000 0.468 297 D N 1.188 121.591 120.400 0.004 0.000 2.718 297 D HA -0.154 4.485 4.640 -0.002 0.000 0.242 297 D C -0.382 175.920 176.300 0.003 0.000 1.123 297 D CA 0.884 54.887 54.000 0.004 0.000 0.690 297 D CB -1.235 39.571 40.800 0.010 0.000 1.059 297 D HN 0.227 nan 8.370 nan 0.000 0.429 298 L N -0.615 120.604 121.223 -0.006 0.000 2.334 298 L HA 0.556 4.895 4.340 -0.002 0.000 0.270 298 L C -1.722 175.115 176.870 -0.055 0.000 1.018 298 L CA -2.030 52.789 54.840 -0.035 0.000 0.811 298 L CB 0.939 42.980 42.059 -0.029 0.000 1.271 298 L HN -0.266 nan 8.230 nan 0.000 0.443 299 P HA 0.126 nan 4.420 nan 0.000 0.269 299 P C -0.729 176.531 177.300 -0.065 0.000 1.211 299 P CA 0.283 63.337 63.100 -0.076 0.000 0.781 299 P CB 0.478 32.118 31.700 -0.100 0.000 0.877 300 I N 2.045 122.580 120.570 -0.059 0.000 2.719 300 I HA 0.183 4.352 4.170 -0.002 0.000 0.275 300 I C -2.329 173.748 176.117 -0.067 0.000 1.228 300 I CA -1.927 59.338 61.300 -0.058 0.000 1.035 300 I CB 1.418 39.386 38.000 -0.054 0.000 1.286 300 I HN 0.131 nan 8.210 nan 0.000 0.531 301 P HA 0.094 nan 4.420 nan 0.000 0.263 301 P C 0.974 178.230 177.300 -0.074 0.000 1.195 301 P CA 0.112 63.176 63.100 -0.060 0.000 0.762 301 P CB 1.143 32.814 31.700 -0.048 0.000 0.799 302 A N 3.870 126.646 122.820 -0.074 0.000 1.903 302 A HA -0.303 4.016 4.320 -0.002 0.000 0.219 302 A C 2.069 179.602 177.584 -0.084 0.000 1.191 302 A CA 1.772 53.755 52.037 -0.090 0.000 0.638 302 A CB -1.117 17.842 19.000 -0.068 0.000 0.823 302 A HN 0.636 nan 8.150 nan 0.000 0.451 303 Q N -0.247 119.521 119.800 -0.052 0.000 2.234 303 Q HA -0.118 4.221 4.340 -0.002 0.000 0.206 303 Q C 2.104 178.087 176.000 -0.028 0.000 0.980 303 Q CA 1.506 57.290 55.803 -0.032 0.000 0.869 303 Q CB -0.146 28.582 28.738 -0.016 0.000 0.912 303 Q HN 0.726 nan 8.270 nan 0.000 0.436 304 S N 0.279 115.954 115.700 -0.041 0.000 2.547 304 S HA 0.008 4.477 4.470 -0.002 0.000 0.235 304 S C 1.420 175.999 174.600 -0.036 0.000 0.980 304 S CA 0.521 58.709 58.200 -0.020 0.000 0.941 304 S CB 0.114 63.307 63.200 -0.012 0.000 0.763 304 S HN 0.341 nan 8.310 nan 0.000 0.532 305 L N 0.871 122.003 121.223 -0.153 0.000 2.607 305 L HA 0.237 4.576 4.340 -0.002 0.000 0.228 305 L C 0.582 177.408 176.870 -0.073 0.000 1.123 305 L CA 0.449 55.060 54.840 -0.382 0.000 0.890 305 L CB -0.179 41.531 42.059 -0.582 0.000 1.103 305 L HN 0.328 nan 8.230 nan 0.000 0.468 306 E N 0.695 120.904 120.200 0.016 0.000 2.349 306 E HA 0.288 4.637 4.350 -0.002 0.000 0.262 306 E C -0.301 176.393 176.600 0.157 0.000 1.088 306 E CA -0.550 55.900 56.400 0.084 0.000 0.899 306 E CB 1.844 31.570 29.700 0.044 0.000 1.044 306 E HN 0.085 nan 8.360 nan 0.000 0.420 307 I N 3.275 123.947 120.570 0.170 0.000 2.436 307 I HA -0.000 4.169 4.170 -0.002 0.000 0.289 307 I C 1.708 177.904 176.117 0.132 0.000 1.083 307 I CA 0.103 61.517 61.300 0.190 0.000 1.372 307 I CB 0.378 38.488 38.000 0.183 0.000 1.408 307 I HN 0.402 nan 8.210 nan 0.000 0.516 308 R N 4.395 124.975 120.500 0.133 0.000 2.073 308 R HA -0.033 4.306 4.340 -0.002 0.000 0.234 308 R C 0.311 176.665 176.300 0.091 0.000 1.134 308 R CA 1.043 57.203 56.100 0.100 0.000 0.952 308 R CB -0.129 30.230 30.300 0.098 0.000 0.850 308 R HN 0.641 nan 8.270 nan 0.000 0.433 309 Q N -1.067 118.795 119.800 0.103 0.000 2.482 309 Q HA 0.347 4.686 4.340 -0.002 0.000 0.286 309 Q C -2.791 173.261 176.000 0.086 0.000 1.007 309 Q CA -2.219 53.635 55.803 0.086 0.000 0.801 309 Q CB 3.188 31.976 28.738 0.083 0.000 1.455 309 Q HN -0.131 nan 8.270 nan 0.000 0.398 310 P HA 0.062 nan 4.420 nan 0.000 0.266 310 P C -1.394 175.942 177.300 0.061 0.000 1.195 310 P CA 0.329 63.460 63.100 0.052 0.000 0.768 310 P CB 0.697 32.427 31.700 0.050 0.000 0.838 311 S N 1.786 117.509 115.700 0.039 0.000 2.579 311 S HA 0.706 5.175 4.470 -0.002 0.000 0.272 311 S C -0.819 173.772 174.600 -0.015 0.000 1.141 311 S CA -0.759 57.474 58.200 0.054 0.000 0.843 311 S CB 1.285 64.559 63.200 0.123 0.000 1.122 311 S HN 0.224 nan 8.310 nan 0.000 0.468 312 I N 1.803 122.358 120.570 -0.026 0.000 2.534 312 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 312 I C -0.910 175.155 176.117 -0.086 0.000 1.077 312 I CA -0.426 60.775 61.300 -0.165 0.000 1.051 312 I CB 1.995 39.884 38.000 -0.185 0.000 1.234 312 I HN 0.494 nan 8.210 nan 0.000 0.425 313 M N 7.218 126.751 119.600 -0.111 0.000 2.268 313 M HA 0.489 4.968 4.480 -0.002 0.000 0.344 313 M C -1.899 174.371 176.300 -0.050 0.000 1.106 313 M CA -0.870 54.432 55.300 0.004 0.000 1.010 313 M CB 1.924 34.536 32.600 0.020 0.000 1.649 313 M HN 0.505 nan 8.290 nan 0.000 0.443 314 L N 6.370 127.610 121.223 0.028 0.000 2.319 314 L HA 0.500 4.839 4.340 -0.002 0.000 0.281 314 L C -0.876 176.038 176.870 0.073 0.000 1.005 314 L CA -0.221 54.628 54.840 0.015 0.000 0.828 314 L CB 1.048 43.111 42.059 0.006 0.000 1.227 314 L HN 0.648 nan 8.230 nan 0.000 0.415 315 N N 4.580 123.310 118.700 0.051 0.000 2.508 315 N HA 0.319 5.058 4.740 -0.002 0.000 0.264 315 N C -0.622 174.922 175.510 0.057 0.000 1.216 315 N CA 0.157 53.258 53.050 0.085 0.000 0.943 315 N CB 1.042 39.560 38.487 0.052 0.000 1.113 315 N HN 0.591 nan 8.380 nan 0.000 0.447 316 I N 3.411 124.006 120.570 0.041 0.000 2.307 316 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 316 I C -0.346 175.783 176.117 0.020 0.000 1.054 316 I CA -0.521 60.787 61.300 0.014 0.000 1.218 316 I CB 0.338 38.323 38.000 -0.025 0.000 1.398 316 I HN 0.250 nan 8.210 nan 0.000 0.475 317 I N 5.583 126.169 120.570 0.027 0.000 2.336 317 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 317 I C 1.127 177.248 176.117 0.005 0.000 0.991 317 I CA -0.247 61.065 61.300 0.020 0.000 1.227 317 I CB 1.309 39.323 38.000 0.024 0.000 1.366 317 I HN 0.508 nan 8.210 nan 0.000 0.466 318 G N 3.878 112.664 108.800 -0.023 0.000 2.368 318 G HA2 0.345 4.304 3.960 -0.002 0.000 0.233 318 G HA3 0.345 4.304 3.960 -0.002 0.000 0.233 318 G C 0.450 175.341 174.900 -0.016 0.000 1.267 318 G CA 0.148 45.217 45.100 -0.051 0.000 0.873 318 G HN 0.855 nan 8.290 nan 0.000 0.539 319 G N 0.385 109.180 108.800 -0.009 0.000 3.019 319 G HA2 0.565 4.524 3.960 -0.002 0.000 0.152 319 G HA3 0.565 4.524 3.960 -0.002 0.000 0.152 319 G C 1.190 176.090 174.900 0.000 0.000 1.320 319 G CA 0.493 45.597 45.100 0.006 0.000 1.013 319 G HN 1.068 nan 8.290 nan 0.000 0.593 320 A N -1.089 121.735 122.820 0.007 0.000 2.030 320 A HA 0.656 4.975 4.320 -0.002 0.000 0.215 320 A C 1.433 179.021 177.584 0.007 0.000 1.164 320 A CA 1.478 53.519 52.037 0.007 0.000 0.697 320 A CB -0.473 18.533 19.000 0.010 0.000 0.827 320 A HN 1.276 nan 8.150 nan 0.000 0.457 321 A N -0.204 122.625 122.820 0.014 0.000 2.306 321 A HA 0.634 4.953 4.320 -0.002 0.000 0.314 321 A C -2.331 175.267 177.584 0.024 0.000 1.164 321 A CA -1.497 50.553 52.037 0.021 0.000 0.822 321 A CB 0.544 19.562 19.000 0.030 0.000 1.130 321 A HN 0.024 nan 8.150 nan 0.000 0.496 322 P HA 0.099 nan 4.420 nan 0.000 0.255 322 P C -0.531 176.841 177.300 0.120 0.000 1.357 322 P CA 0.927 64.041 63.100 0.023 0.000 0.839 322 P CB 0.202 31.911 31.700 0.015 0.000 1.356 323 D N -4.205 116.290 120.400 0.158 0.000 2.403 323 D HA -0.081 4.558 4.640 -0.002 0.000 0.280 323 D C 1.609 178.049 176.300 0.232 0.000 1.091 323 D CA 0.408 54.530 54.000 0.203 0.000 0.884 323 D CB -1.256 39.588 40.800 0.074 0.000 1.427 323 D HN -0.082 nan 8.370 nan 0.000 0.504 324 T N 0.036 114.697 114.554 0.178 0.000 2.736 324 T HA -0.402 3.947 4.350 -0.002 0.000 0.265 324 T C 1.862 176.653 174.700 0.150 0.000 1.031 324 T CA 2.068 64.242 62.100 0.123 0.000 1.155 324 T CB -1.181 67.740 68.868 0.088 0.000 0.849 324 T HN 0.460 nan 8.240 nan 0.000 0.471 325 H N 2.258 121.315 119.070 -0.022 0.000 2.422 325 H HA 0.071 4.625 4.556 -0.002 0.000 0.298 325 H C 2.269 177.572 175.328 -0.041 0.000 1.098 325 H CA 1.121 57.148 56.048 -0.035 0.000 1.315 325 H CB -1.147 28.588 29.762 -0.045 0.000 1.382 325 H HN 0.374 nan 8.280 nan 0.000 0.523 326 L N 0.365 121.375 121.223 -0.354 0.000 2.187 326 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 326 L C 2.450 179.242 176.870 -0.131 0.000 1.100 326 L CA 1.314 55.976 54.840 -0.296 0.000 0.765 326 L CB -0.413 41.468 42.059 -0.296 0.000 0.904 326 L HN 0.294 nan 8.230 nan 0.000 0.437 327 Q N -0.080 119.680 119.800 -0.066 0.000 2.083 327 Q HA -0.065 4.274 4.340 -0.002 0.000 0.198 327 Q C 2.438 178.419 176.000 -0.032 0.000 0.969 327 Q CA 1.531 57.312 55.803 -0.036 0.000 0.838 327 Q CB -0.490 28.243 28.738 -0.009 0.000 0.900 327 Q HN 0.464 nan 8.270 nan 0.000 0.436 328 A N 1.671 124.476 122.820 -0.024 0.000 1.845 328 A HA -0.069 4.249 4.320 -0.002 0.000 0.215 328 A C 2.392 179.953 177.584 -0.039 0.000 1.195 328 A CA 2.268 54.294 52.037 -0.017 0.000 0.616 328 A CB -0.951 18.049 19.000 0.000 0.000 0.832 328 A HN 0.367 nan 8.150 nan 0.000 0.443 329 A N 0.204 122.984 122.820 -0.066 0.000 1.933 329 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 329 A C 2.038 179.578 177.584 -0.074 0.000 1.175 329 A CA 1.883 53.871 52.037 -0.083 0.000 0.628 329 A CB -0.634 18.294 19.000 -0.121 0.000 0.814 329 A HN 0.800 nan 8.150 nan 0.000 0.444 330 E N -0.673 119.483 120.200 -0.073 0.000 2.106 330 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 330 E C 1.990 178.563 176.600 -0.045 0.000 0.984 330 E CA 1.428 57.791 56.400 -0.060 0.000 0.806 330 E CB -0.709 28.955 29.700 -0.059 0.000 0.750 330 E HN 0.535 nan 8.360 nan 0.000 0.458 331 C N 0.686 119.964 119.300 -0.037 0.000 2.425 331 C HA 0.116 4.575 4.460 -0.002 0.000 0.277 331 C C 2.950 177.923 174.990 -0.029 0.000 1.280 331 C CA 1.216 60.218 59.018 -0.026 0.000 1.744 331 C CB -1.186 26.544 27.740 -0.016 0.000 1.989 331 C HN 0.626 nan 8.230 nan 0.000 0.491 332 A N 0.312 123.112 122.820 -0.033 0.000 2.015 332 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 332 A C 2.188 179.746 177.584 -0.043 0.000 1.163 332 A CA 1.431 53.448 52.037 -0.034 0.000 0.646 332 A CB -0.675 18.304 19.000 -0.035 0.000 0.806 332 A HN 0.698 nan 8.150 nan 0.000 0.448 333 L N -0.722 120.472 121.223 -0.049 0.000 2.081 333 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 333 L C 2.464 179.305 176.870 -0.048 0.000 1.080 333 L CA 1.591 56.400 54.840 -0.052 0.000 0.754 333 L CB -0.267 41.761 42.059 -0.050 0.000 0.893 333 L HN 0.336 nan 8.230 nan 0.000 0.433 334 S N -1.028 114.646 115.700 -0.043 0.000 2.575 334 S HA 0.193 4.662 4.470 -0.002 0.000 0.215 334 S C 0.817 175.386 174.600 -0.052 0.000 0.966 334 S CA -0.202 57.972 58.200 -0.043 0.000 0.911 334 S CB 0.140 63.321 63.200 -0.032 0.000 0.780 334 S HN 0.063 nan 8.310 nan 0.000 0.514 335 I N 4.432 124.970 120.570 -0.054 0.000 2.416 335 I HA 0.220 4.389 4.170 -0.002 0.000 0.288 335 I C -2.249 173.790 176.117 -0.131 0.000 1.051 335 I CA -2.540 58.718 61.300 -0.069 0.000 1.375 335 I CB 0.415 38.394 38.000 -0.035 0.000 1.407 335 I HN -0.033 nan 8.210 nan 0.000 0.516 336 P HA 0.041 nan 4.420 nan 0.000 0.265 336 P C -0.164 176.905 177.300 -0.384 0.000 1.193 336 P CA 0.155 63.029 63.100 -0.375 0.000 0.765 336 P CB 0.254 31.591 31.700 -0.605 0.000 0.823 337 N N -1.184 117.400 118.700 -0.193 0.000 2.741 337 N HA -0.199 4.540 4.740 -0.002 0.000 0.250 337 N C -0.186 175.320 175.510 -0.007 0.000 1.115 337 N CA 1.368 54.384 53.050 -0.057 0.000 0.724 337 N CB -2.170 36.337 38.487 0.034 0.000 1.090 337 N HN 0.655 nan 8.380 nan 0.000 0.558 338 A N 0.130 122.931 122.820 -0.032 0.000 2.260 338 A HA 0.548 4.867 4.320 -0.002 0.000 0.312 338 A C 0.499 178.082 177.584 -0.002 0.000 1.321 338 A CA -0.153 51.883 52.037 -0.002 0.000 0.928 338 A CB 0.745 19.735 19.000 -0.015 0.000 1.158 338 A HN 0.234 nan 8.150 nan 0.000 0.542 339 S N 3.951 119.672 115.700 0.036 0.000 2.415 339 S HA 0.462 4.931 4.470 -0.002 0.000 0.313 339 S C -0.170 174.452 174.600 0.038 0.000 1.067 339 S CA -0.485 57.733 58.200 0.031 0.000 1.099 339 S CB -0.615 62.641 63.200 0.093 0.000 0.991 339 S HN 0.507 nan 8.310 nan 0.000 0.491 340 I N 5.990 126.505 120.570 -0.091 0.000 2.416 340 I HA 0.249 4.418 4.170 -0.002 0.000 0.288 340 I C 0.398 176.309 176.117 -0.343 0.000 1.051 340 I CA -0.161 61.050 61.300 -0.149 0.000 1.375 340 I CB 0.532 38.445 38.000 -0.145 0.000 1.407 340 I HN 0.582 nan 8.210 nan 0.000 0.516 341 H N 7.685 126.531 119.070 -0.373 0.000 2.860 341 H HA 0.419 4.974 4.556 -0.002 0.000 0.312 341 H C -0.833 174.269 175.328 -0.378 0.000 0.995 341 H CA -0.613 55.204 56.048 -0.384 0.000 1.311 341 H CB 1.462 30.811 29.762 -0.689 0.000 1.478 341 H HN 0.367 nan 8.280 nan 0.000 0.508 342 L N 3.063 124.193 121.223 -0.155 0.000 2.309 342 L HA 0.216 4.555 4.340 -0.002 0.000 0.282 342 L C 0.780 177.682 176.870 0.054 0.000 1.036 342 L CA -0.582 54.162 54.840 -0.160 0.000 0.806 342 L CB 1.296 43.291 42.059 -0.107 0.000 1.220 342 L HN 0.666 nan 8.230 nan 0.000 0.429 343 Y N 0.360 120.674 120.300 0.023 0.000 2.578 343 Y HA -0.093 4.456 4.550 -0.002 0.000 0.297 343 Y C 1.685 177.585 175.900 -0.001 0.000 1.176 343 Y CA 0.002 58.105 58.100 0.007 0.000 1.315 343 Y CB 0.353 38.825 38.460 0.019 0.000 1.031 343 Y HN 0.848 nan 8.280 nan 0.000 0.524 344 S N 0.482 116.271 115.700 0.149 0.000 3.581 344 S HA -0.236 4.233 4.470 -0.002 0.000 0.354 344 S C 1.055 175.706 174.600 0.085 0.000 1.059 344 S CA 0.669 58.921 58.200 0.087 0.000 1.060 344 S CB -1.031 62.197 63.200 0.047 0.000 0.908 344 S HN 0.573 nan 8.310 nan 0.000 0.475 345 K N -0.056 120.413 120.400 0.115 0.000 2.459 345 K HA 0.174 4.493 4.320 -0.002 0.000 0.193 345 K C 2.066 178.698 176.600 0.054 0.000 1.030 345 K CA 0.555 56.889 56.287 0.078 0.000 1.026 345 K CB -0.328 32.228 32.500 0.094 0.000 0.809 345 K HN 0.734 nan 8.250 nan 0.000 0.504 346 G N 1.812 110.664 108.800 0.087 0.000 3.181 346 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.322 346 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.322 346 G C 0.320 175.264 174.900 0.074 0.000 1.246 346 G CA 0.232 45.389 45.100 0.095 0.000 0.989 346 G HN 0.469 nan 8.290 nan 0.000 0.607 347 A N 1.565 124.390 122.820 0.008 0.000 2.594 347 A HA 0.599 4.918 4.320 -0.002 0.000 0.291 347 A C 1.039 178.556 177.584 -0.113 0.000 1.374 347 A CA 1.491 53.507 52.037 -0.035 0.000 1.025 347 A CB -0.914 18.078 19.000 -0.014 0.000 1.072 347 A HN 2.304 nan 8.150 nan 0.000 0.555 348 A N 4.195 126.887 122.820 -0.214 0.000 2.515 348 A HA 0.396 4.715 4.320 -0.002 0.000 0.263 348 A C 0.644 178.155 177.584 -0.121 0.000 1.096 348 A CA 0.315 52.188 52.037 -0.274 0.000 0.769 348 A CB 0.036 18.774 19.000 -0.437 0.000 1.040 348 A HN 0.747 nan 8.150 nan 0.000 0.505 349 K N 2.534 122.877 120.400 -0.095 0.000 2.295 349 K HA 0.457 4.776 4.320 -0.002 0.000 0.239 349 K C -2.935 173.642 176.600 -0.039 0.000 0.991 349 K CA -2.052 54.206 56.287 -0.049 0.000 0.845 349 K CB 1.614 34.094 32.500 -0.033 0.000 1.197 349 K HN 0.251 nan 8.250 nan 0.000 0.441 350 P HA 0.028 nan 4.420 nan 0.000 0.270 350 P C 0.346 177.644 177.300 -0.004 0.000 1.242 350 P CA 1.018 64.112 63.100 -0.010 0.000 0.768 350 P CB 0.349 32.049 31.700 -0.001 0.000 0.820 351 G N 2.961 111.760 108.800 -0.003 0.000 2.199 351 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 351 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 351 G C 0.501 175.404 174.900 0.005 0.000 0.982 351 G CA -0.327 44.777 45.100 0.006 0.000 0.632 351 G HN 0.612 nan 8.290 nan 0.000 0.529 352 R N 1.209 121.705 120.500 -0.007 0.000 2.570 352 R HA 0.376 4.715 4.340 -0.002 0.000 0.277 352 R C 0.388 176.697 176.300 0.015 0.000 1.039 352 R CA -0.046 56.053 56.100 -0.001 0.000 1.065 352 R CB 0.199 30.486 30.300 -0.023 0.000 0.964 352 R HN 0.203 nan 8.270 nan 0.000 0.428 353 K N 4.935 125.370 120.400 0.058 0.000 2.294 353 K HA 0.006 4.325 4.320 -0.002 0.000 0.288 353 K C 0.573 177.280 176.600 0.178 0.000 1.072 353 K CA -0.118 56.245 56.287 0.127 0.000 0.960 353 K CB 0.542 33.145 32.500 0.171 0.000 1.043 353 K HN 0.500 nan 8.250 nan 0.000 0.455 354 M N 1.133 120.766 119.600 0.055 0.000 2.501 354 M HA 0.150 4.628 4.480 -0.002 0.000 0.261 354 M C 0.934 177.036 176.300 -0.330 0.000 1.129 354 M CA 0.381 55.671 55.300 -0.016 0.000 1.126 354 M CB 0.156 32.729 32.600 -0.045 0.000 1.359 354 M HN 0.711 nan 8.290 nan 0.000 0.471 355 G N -0.574 107.844 108.800 -0.637 0.000 2.325 355 G HA2 0.408 4.366 3.960 -0.002 0.000 0.295 355 G HA3 0.408 4.366 3.960 -0.002 0.000 0.295 355 G C -1.614 173.002 174.900 -0.473 0.000 1.274 355 G CA -0.721 43.638 45.100 -1.236 0.000 0.857 355 G HN 0.475 nan 8.290 nan 0.000 0.499 356 H N -1.614 117.261 119.070 -0.324 0.000 3.068 356 H HA 0.681 5.236 4.556 -0.002 0.000 0.342 356 H C -2.173 173.171 175.328 0.028 0.000 1.284 356 H CA -0.796 55.220 56.048 -0.054 0.000 1.181 356 H CB 1.587 31.399 29.762 0.084 0.000 1.898 356 H HN 0.522 nan 8.280 nan 0.000 0.540 357 I N 1.861 122.499 120.570 0.112 0.000 2.465 357 I HA 0.298 4.467 4.170 -0.002 0.000 0.291 357 I C -0.279 175.950 176.117 0.187 0.000 1.014 357 I CA -0.112 61.239 61.300 0.085 0.000 1.093 357 I CB 2.256 40.277 38.000 0.035 0.000 1.267 357 I HN 0.601 nan 8.210 nan 0.000 0.431 358 T N 5.305 119.979 114.554 0.201 0.000 2.792 358 T HA 0.576 4.925 4.350 -0.002 0.000 0.280 358 T C -0.509 174.270 174.700 0.133 0.000 0.990 358 T CA -0.523 61.690 62.100 0.187 0.000 0.960 358 T CB 1.502 70.515 68.868 0.242 0.000 0.939 358 T HN 0.144 nan 8.240 nan 0.000 0.439 359 V N 4.274 124.250 119.914 0.104 0.000 2.459 359 V HA 0.680 4.799 4.120 -0.002 0.000 0.295 359 V C 0.598 176.764 176.094 0.121 0.000 1.029 359 V CA -0.652 61.712 62.300 0.107 0.000 0.874 359 V CB 1.733 33.618 31.823 0.104 0.000 0.985 359 V HN 1.125 nan 8.190 nan 0.000 0.438 360 T N 1.611 116.249 114.554 0.140 0.000 2.910 360 T HA 0.991 5.340 4.350 -0.002 0.000 0.287 360 T C -0.394 174.404 174.700 0.163 0.000 1.050 360 T CA -0.379 61.799 62.100 0.131 0.000 1.011 360 T CB 2.321 71.261 68.868 0.119 0.000 1.195 360 T HN 1.454 nan 8.240 nan 0.000 0.540 361 A N 0.346 123.233 122.820 0.111 0.000 2.522 361 A HA 0.683 5.002 4.320 -0.002 0.000 0.291 361 A C -2.780 174.840 177.584 0.059 0.000 1.039 361 A CA -1.168 50.920 52.037 0.085 0.000 0.643 361 A CB 0.281 19.273 19.000 -0.012 0.000 1.310 361 A HN 0.503 nan 8.150 nan 0.000 0.436 362 P HA 0.054 nan 4.420 nan 0.000 0.225 362 P C 0.573 177.898 177.300 0.042 0.000 1.156 362 P CA 2.018 65.147 63.100 0.049 0.000 0.787 362 P CB 0.115 31.843 31.700 0.046 0.000 0.802 363 T N -5.288 109.286 114.554 0.033 0.000 2.900 363 T HA 0.432 4.781 4.350 -0.002 0.000 0.295 363 T C 0.674 175.399 174.700 0.042 0.000 1.044 363 T CA -0.782 61.344 62.100 0.044 0.000 0.995 363 T CB 1.399 70.305 68.868 0.064 0.000 1.072 363 T HN -0.290 nan 8.240 nan 0.000 0.473 364 M N 1.392 121.028 119.600 0.061 0.000 2.149 364 M HA -0.100 4.379 4.480 -0.002 0.000 0.261 364 M C 1.969 178.310 176.300 0.069 0.000 1.064 364 M CA 1.877 57.218 55.300 0.068 0.000 1.102 364 M CB -1.113 31.533 32.600 0.078 0.000 1.369 364 M HN 0.916 nan 8.290 nan 0.000 0.408 365 H N -0.669 118.393 119.070 -0.012 0.000 2.353 365 H HA -0.179 4.376 4.556 -0.002 0.000 0.300 365 H C 1.926 177.216 175.328 -0.064 0.000 1.090 365 H CA 2.098 58.132 56.048 -0.024 0.000 1.327 365 H CB -0.034 29.713 29.762 -0.025 0.000 1.383 365 H HN 0.586 nan 8.280 nan 0.000 0.508 366 E N 0.070 120.165 120.200 -0.174 0.000 2.085 366 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 366 E C 2.333 178.633 176.600 -0.499 0.000 0.994 366 E CA 1.011 57.195 56.400 -0.359 0.000 0.801 366 E CB -0.073 29.509 29.700 -0.196 0.000 0.743 366 E HN 0.563 nan 8.360 nan 0.000 0.453 367 A N 0.605 123.272 122.820 -0.254 0.000 1.969 367 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 367 A C 1.845 179.377 177.584 -0.087 0.000 1.169 367 A CA 1.335 53.278 52.037 -0.157 0.000 0.635 367 A CB -0.322 18.678 19.000 -0.000 0.000 0.810 367 A HN 0.231 nan 8.150 nan 0.000 0.445 368 E N -0.620 119.527 120.200 -0.087 0.000 2.072 368 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 368 E C 2.067 178.619 176.600 -0.080 0.000 0.985 368 E CA 1.574 57.966 56.400 -0.013 0.000 0.801 368 E CB -0.209 29.496 29.700 0.008 0.000 0.750 368 E HN 0.663 nan 8.360 nan 0.000 0.452 369 T N 0.378 114.785 114.554 -0.244 0.000 2.684 369 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 369 T C 1.558 176.251 174.700 -0.011 0.000 1.036 369 T CA 1.386 63.378 62.100 -0.180 0.000 1.148 369 T CB -0.371 68.341 68.868 -0.260 0.000 0.863 369 T HN 0.203 nan 8.240 nan 0.000 0.436 370 H N 0.424 119.464 119.070 -0.050 0.000 2.353 370 H HA 0.156 4.711 4.556 -0.002 0.000 0.300 370 H C 2.195 177.517 175.328 -0.010 0.000 1.090 370 H CA 0.600 56.635 56.048 -0.022 0.000 1.327 370 H CB -0.632 29.123 29.762 -0.012 0.000 1.383 370 H HN 0.295 nan 8.280 nan 0.000 0.508 371 I N 0.526 121.184 120.570 0.147 0.000 2.928 371 I HA -0.193 3.976 4.170 -0.002 0.000 0.266 371 I C 2.218 178.371 176.117 0.060 0.000 1.234 371 I CA 0.393 61.744 61.300 0.085 0.000 1.483 371 I CB 0.078 38.116 38.000 0.064 0.000 1.097 371 I HN 0.073 nan 8.210 nan 0.000 0.455 372 Q N 1.682 121.515 119.800 0.055 0.000 2.028 372 Q HA -0.235 4.104 4.340 -0.002 0.000 0.213 372 Q C -0.700 175.325 176.000 0.040 0.000 1.017 372 Q CA 2.678 58.509 55.803 0.047 0.000 0.875 372 Q CB -1.752 27.008 28.738 0.037 0.000 0.962 372 Q HN 0.277 nan 8.270 nan 0.000 0.413 373 P HA -0.145 nan 4.420 nan 0.000 0.217 373 P C 1.222 178.536 177.300 0.023 0.000 1.148 373 P CA 0.972 64.087 63.100 0.027 0.000 0.828 373 P CB -0.128 31.586 31.700 0.023 0.000 0.783 374 L N -1.299 119.939 121.223 0.025 0.000 2.179 374 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 374 L C 2.069 178.953 176.870 0.024 0.000 1.096 374 L CA 1.456 56.308 54.840 0.019 0.000 0.779 374 L CB -1.020 41.051 42.059 0.019 0.000 0.922 374 L HN -0.157 nan 8.230 nan 0.000 0.443 375 I N -0.224 120.366 120.570 0.032 0.000 2.163 375 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 375 I C 2.061 178.198 176.117 0.034 0.000 1.081 375 I CA 1.368 62.690 61.300 0.037 0.000 1.353 375 I CB -0.614 37.417 38.000 0.052 0.000 1.054 375 I HN 0.215 nan 8.210 nan 0.000 0.407 376 D N 0.601 121.020 120.400 0.032 0.000 2.116 376 D HA -0.170 4.468 4.640 -0.002 0.000 0.193 376 D C 2.419 178.733 176.300 0.022 0.000 0.998 376 D CA 1.282 55.298 54.000 0.027 0.000 0.836 376 D CB -0.586 40.229 40.800 0.024 0.000 0.951 376 D HN 0.139 nan 8.370 nan 0.000 0.449 377 V N 0.699 120.624 119.914 0.019 0.000 2.252 377 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 377 V C 2.611 178.715 176.094 0.017 0.000 1.056 377 V CA 1.390 63.699 62.300 0.015 0.000 1.022 377 V CB -0.522 31.308 31.823 0.011 0.000 0.641 377 V HN 0.075 nan 8.190 nan 0.000 0.445 378 V N -0.095 119.831 119.914 0.020 0.000 2.343 378 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 378 V C 2.257 178.366 176.094 0.024 0.000 1.051 378 V CA 2.488 64.801 62.300 0.022 0.000 1.036 378 V CB -0.523 31.314 31.823 0.024 0.000 0.654 378 V HN 0.631 nan 8.190 nan 0.000 0.451 379 D N -0.383 120.033 120.400 0.027 0.000 2.092 379 D HA -0.209 4.430 4.640 -0.002 0.000 0.193 379 D C 2.296 178.609 176.300 0.023 0.000 0.994 379 D CA 1.471 55.488 54.000 0.027 0.000 0.828 379 D CB -0.372 40.446 40.800 0.030 0.000 0.963 379 D HN 0.275 nan 8.370 nan 0.000 0.450 380 R N -0.279 120.234 120.500 0.020 0.000 2.153 380 R HA -0.133 4.206 4.340 -0.002 0.000 0.252 380 R C 0.738 177.048 176.300 0.017 0.000 1.158 380 R CA 0.978 57.088 56.100 0.017 0.000 0.975 380 R CB -0.167 30.142 30.300 0.015 0.000 0.871 380 R HN 0.227 nan 8.270 nan 0.000 0.450 381 I N 0.000 120.581 120.570 0.018 0.000 2.984 381 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 381 I CA 0.000 61.311 61.300 0.019 0.000 1.566 381 I CB 0.000 38.012 38.000 0.020 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494