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 1s7h_1_C DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PMTDDFISVI KSALKKTDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVM NGTFSIGCPG DTQGDTYLSK XXKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPMNEPD YMGLIMEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRMAEQQT NHITMTVNLS ANSP 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.331 176.300 0.052 0.000 0.893 9 R CA 0.000 56.118 56.100 0.030 0.000 0.921 9 R CB 0.000 30.319 30.300 0.032 0.000 0.687 10 I N 2.938 123.534 120.570 0.044 0.000 2.648 10 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 10 I C 0.881 177.063 176.117 0.109 0.000 1.153 10 I CA 0.190 61.528 61.300 0.063 0.000 1.426 10 I CB 1.160 39.174 38.000 0.025 0.000 1.381 10 I HN 0.500 nan 8.210 nan 0.000 0.571 11 A N 4.720 127.630 122.820 0.149 0.000 2.320 11 A HA 0.878 5.198 4.320 -0.000 0.000 0.334 11 A C 0.051 177.754 177.584 0.198 0.000 1.147 11 A CA -0.315 51.849 52.037 0.213 0.000 0.820 11 A CB 1.341 20.488 19.000 0.245 0.000 1.218 11 A HN 0.855 nan 8.150 nan 0.000 0.482 12 G N -0.930 108.007 108.800 0.227 0.000 2.642 12 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 12 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 12 G C -1.624 173.444 174.900 0.280 0.000 1.341 12 G CA -0.454 44.781 45.100 0.225 0.000 0.916 12 G HN 0.956 nan 8.290 nan 0.000 0.474 13 F N 1.120 121.080 119.950 0.017 0.000 2.941 13 F HA 0.532 5.059 4.527 -0.000 0.000 0.359 13 F C -0.152 175.665 175.800 0.028 0.000 1.231 13 F CA -1.038 56.870 58.000 -0.154 0.000 1.089 13 F CB 1.379 40.173 39.000 -0.344 0.000 1.407 13 F HN 0.450 nan 8.300 nan 0.000 0.538 14 R N 7.108 127.437 120.500 -0.285 0.000 2.229 14 R HA 0.577 4.917 4.340 -0.000 0.000 0.328 14 R C -1.540 174.424 176.300 -0.561 0.000 1.009 14 R CA -0.270 55.647 56.100 -0.306 0.000 0.864 14 R CB 0.788 30.996 30.300 -0.153 0.000 1.085 14 R HN 0.634 nan 8.270 nan 0.000 0.453 15 F N 0.007 119.484 119.950 -0.788 0.000 2.754 15 F HA 0.729 5.256 4.527 -0.000 0.000 0.320 15 F C -1.511 174.020 175.800 -0.447 0.000 1.156 15 F CA -0.967 56.580 58.000 -0.755 0.000 0.950 15 F CB 1.682 39.943 39.000 -1.232 0.000 1.388 15 F HN 0.258 nan 8.300 nan 0.000 0.485 16 S N 1.226 116.640 115.700 -0.477 0.000 2.541 16 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 16 S C -1.488 172.789 174.600 -0.539 0.000 1.133 16 S CA -0.731 57.054 58.200 -0.691 0.000 0.876 16 S CB 1.863 64.582 63.200 -0.801 0.000 1.105 16 S HN 0.699 nan 8.310 nan 0.000 0.470 17 L N 2.885 123.826 121.223 -0.469 0.000 2.282 17 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 17 L C -1.545 175.075 176.870 -0.417 0.000 1.033 17 L CA -0.581 54.124 54.840 -0.224 0.000 0.807 17 L CB 0.813 42.877 42.059 0.008 0.000 1.209 17 L HN 0.721 nan 8.230 nan 0.000 0.423 18 Y N 4.231 124.545 120.300 0.024 0.000 2.575 18 Y HA 0.316 4.866 4.550 -0.000 0.000 0.326 18 Y C -2.111 173.749 175.900 -0.067 0.000 0.979 18 Y CA -2.869 55.205 58.100 -0.043 0.000 1.286 18 Y CB 0.866 39.285 38.460 -0.068 0.000 1.093 18 Y HN 0.340 nan 8.280 nan 0.000 0.501 19 P HA 0.178 nan 4.420 nan 0.000 0.293 19 P C -0.301 177.026 177.300 0.045 0.000 1.313 19 P CA -0.590 62.549 63.100 0.066 0.000 0.787 19 P CB 1.443 33.221 31.700 0.131 0.000 0.910 20 M N 2.869 122.460 119.600 -0.014 0.000 3.706 20 M HA 0.226 4.706 4.480 -0.000 0.000 0.204 20 M C 0.503 176.854 176.300 0.085 0.000 1.455 20 M CA 0.462 55.772 55.300 0.018 0.000 1.659 20 M CB -1.169 31.451 32.600 0.033 0.000 1.076 20 M HN 0.284 nan 8.290 nan 0.000 0.577 21 T N -2.237 112.390 114.554 0.120 0.000 2.821 21 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 21 T C 0.437 175.282 174.700 0.241 0.000 1.313 21 T CA -0.721 61.468 62.100 0.148 0.000 1.012 21 T CB 1.201 70.145 68.868 0.127 0.000 1.298 21 T HN 0.299 nan 8.240 nan 0.000 0.502 22 D N 0.899 121.412 120.400 0.187 0.000 2.144 22 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 22 D C 0.758 177.149 176.300 0.152 0.000 0.978 22 D CA 1.167 55.296 54.000 0.216 0.000 0.833 22 D CB 0.076 40.943 40.800 0.111 0.000 0.961 22 D HN 0.748 nan 8.370 nan 0.000 0.470 23 D N 1.293 121.731 120.400 0.063 0.000 3.085 23 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 23 D C 1.281 177.554 176.300 -0.046 0.000 1.232 23 D CA -0.310 53.651 54.000 -0.064 0.000 0.913 23 D CB -0.743 40.034 40.800 -0.038 0.000 1.108 23 D HN 0.283 nan 8.370 nan 0.000 0.468 24 F N -0.981 118.975 119.950 0.010 0.000 2.234 24 F HA 0.028 4.555 4.527 0.000 0.000 0.299 24 F C 1.880 177.680 175.800 -0.000 0.000 1.087 24 F CA 0.097 58.102 58.000 0.009 0.000 1.340 24 F CB -0.610 38.400 39.000 0.018 0.000 1.031 24 F HN -0.078 nan 8.300 nan 0.000 0.500 25 I N 1.397 121.636 120.570 -0.552 0.000 2.179 25 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 25 I C 2.789 178.823 176.117 -0.138 0.000 1.088 25 I CA 1.651 62.764 61.300 -0.311 0.000 1.357 25 I CB -0.748 36.983 38.000 -0.448 0.000 1.051 25 I HN 0.374 nan 8.210 nan 0.000 0.409 26 S N 0.336 115.948 115.700 -0.146 0.000 2.402 26 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 26 S C 1.998 176.577 174.600 -0.037 0.000 1.021 26 S CA 0.901 59.053 58.200 -0.080 0.000 0.974 26 S CB -0.900 62.253 63.200 -0.077 0.000 0.800 26 S HN 0.237 nan 8.310 nan 0.000 0.484 27 V N 2.211 122.118 119.914 -0.012 0.000 2.407 27 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 27 V C 2.407 178.516 176.094 0.026 0.000 1.055 27 V CA 1.740 64.052 62.300 0.019 0.000 1.049 27 V CB -0.713 31.141 31.823 0.053 0.000 0.662 27 V HN 0.511 nan 8.190 nan 0.000 0.455 28 I N -0.665 119.925 120.570 0.033 0.000 2.233 28 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 28 I C 2.551 178.675 176.117 0.010 0.000 1.093 28 I CA 1.459 62.779 61.300 0.033 0.000 1.380 28 I CB -0.454 37.569 38.000 0.039 0.000 1.067 28 I HN 0.227 nan 8.210 nan 0.000 0.413 29 K N 0.400 120.793 120.400 -0.012 0.000 2.032 29 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 29 K C 2.398 178.980 176.600 -0.030 0.000 1.048 29 K CA 1.918 58.190 56.287 -0.025 0.000 0.927 29 K CB -0.315 32.162 32.500 -0.038 0.000 0.712 29 K HN 0.144 nan 8.250 nan 0.000 0.441 30 S N 0.397 116.078 115.700 -0.032 0.000 2.359 30 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 30 S C 2.024 176.585 174.600 -0.066 0.000 1.035 30 S CA 1.411 59.583 58.200 -0.047 0.000 1.018 30 S CB -0.224 62.956 63.200 -0.034 0.000 0.876 30 S HN 0.405 nan 8.310 nan 0.000 0.448 31 A N 0.758 123.567 122.820 -0.018 0.000 2.015 31 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 31 A C 2.157 179.740 177.584 -0.002 0.000 1.163 31 A CA 1.135 53.181 52.037 0.016 0.000 0.646 31 A CB -0.521 18.528 19.000 0.082 0.000 0.806 31 A HN 0.583 nan 8.150 nan 0.000 0.448 32 L N -1.255 119.969 121.223 0.001 0.000 2.162 32 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 32 L C 2.502 179.347 176.870 -0.042 0.000 1.086 32 L CA 1.390 56.235 54.840 0.009 0.000 0.778 32 L CB -0.318 41.752 42.059 0.018 0.000 0.928 32 L HN 0.335 nan 8.230 nan 0.000 0.446 33 K N 1.426 121.785 120.400 -0.068 0.000 1.991 33 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 33 K C 1.847 178.365 176.600 -0.136 0.000 1.049 33 K CA 1.757 57.993 56.287 -0.086 0.000 0.932 33 K CB -0.161 32.289 32.500 -0.083 0.000 0.717 33 K HN 0.038 nan 8.250 nan 0.000 0.441 34 K N 0.050 120.299 120.400 -0.252 0.000 2.519 34 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 34 K C -0.106 176.262 176.600 -0.386 0.000 1.041 34 K CA 0.766 56.787 56.287 -0.444 0.000 0.954 34 K CB -0.096 31.846 32.500 -0.930 0.000 0.774 34 K HN 0.177 nan 8.250 nan 0.000 0.480 35 T N 0.833 115.283 114.554 -0.175 0.000 2.829 35 T HA 0.089 4.439 4.350 -0.000 0.000 0.282 35 T C -0.761 173.939 174.700 0.001 0.000 0.990 35 T CA -0.700 61.399 62.100 -0.001 0.000 1.028 35 T CB 1.516 70.428 68.868 0.073 0.000 0.951 35 T HN -0.038 nan 8.240 nan 0.000 0.460 36 D N 2.149 122.563 120.400 0.023 0.000 2.441 36 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 36 D C 1.056 177.368 176.300 0.019 0.000 1.156 36 D CA -0.285 53.721 54.000 0.011 0.000 0.896 36 D CB 0.483 41.288 40.800 0.008 0.000 1.028 36 D HN 0.540 nan 8.370 nan 0.000 0.509 37 T N -0.378 114.189 114.554 0.022 0.000 3.312 37 T HA 0.034 4.384 4.350 -0.000 0.000 0.251 37 T C 1.454 176.188 174.700 0.057 0.000 1.012 37 T CA 0.089 62.213 62.100 0.040 0.000 0.925 37 T CB -0.248 68.641 68.868 0.035 0.000 1.049 37 T HN 0.178 nan 8.240 nan 0.000 0.583 38 S N 1.018 116.740 115.700 0.037 0.000 2.461 38 S HA 0.094 4.564 4.470 -0.000 0.000 0.228 38 S C 1.754 176.398 174.600 0.072 0.000 1.005 38 S CA -0.140 58.085 58.200 0.042 0.000 0.942 38 S CB -0.216 62.979 63.200 -0.009 0.000 0.776 38 S HN 0.330 nan 8.310 nan 0.000 0.514 39 K N 1.604 122.018 120.400 0.023 0.000 2.444 39 K HA 0.228 4.548 4.320 -0.000 0.000 0.193 39 K C 0.457 177.151 176.600 0.156 0.000 1.024 39 K CA 0.262 56.523 56.287 -0.044 0.000 1.077 39 K CB 0.564 32.827 32.500 -0.395 0.000 0.833 39 K HN 0.570 nan 8.250 nan 0.000 0.517 40 V N -2.939 117.103 119.914 0.213 0.000 2.709 40 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 40 V C -1.073 175.101 176.094 0.132 0.000 1.062 40 V CA -1.497 60.929 62.300 0.210 0.000 0.901 40 V CB 1.745 33.672 31.823 0.173 0.000 1.003 40 V HN 0.193 nan 8.190 nan 0.000 0.425 41 W N 4.505 125.668 121.300 -0.228 0.000 2.253 41 W HA 0.644 5.304 4.660 0.000 0.000 0.322 41 W C 0.361 176.802 176.519 -0.130 0.000 1.342 41 W CA 1.074 58.150 57.345 -0.448 0.000 1.218 41 W CB 1.103 30.192 29.460 -0.618 0.000 1.205 41 W HN 1.126 nan 8.180 nan 0.000 0.551 42 T N 3.663 117.676 114.554 -0.902 0.000 2.896 42 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 42 T C -1.380 172.689 174.700 -1.052 0.000 1.108 42 T CA -1.147 60.535 62.100 -0.697 0.000 1.004 42 T CB 2.038 70.743 68.868 -0.272 0.000 1.159 42 T HN 0.598 nan 8.240 nan 0.000 0.499 43 K N 0.849 120.878 120.400 -0.618 0.000 2.542 43 K HA 0.596 4.916 4.320 -0.000 0.000 0.259 43 K C -1.597 174.874 176.600 -0.215 0.000 0.932 43 K CA -0.527 55.507 56.287 -0.422 0.000 0.820 43 K CB 2.418 34.742 32.500 -0.293 0.000 1.345 43 K HN 0.774 nan 8.250 nan 0.000 0.432 44 T N 2.815 117.271 114.554 -0.163 0.000 2.824 44 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 44 T C -1.297 173.357 174.700 -0.077 0.000 0.993 44 T CA -0.638 61.380 62.100 -0.137 0.000 0.967 44 T CB 1.264 70.051 68.868 -0.136 0.000 0.960 44 T HN 0.760 nan 8.240 nan 0.000 0.441 45 D N -0.779 119.590 120.400 -0.052 0.000 2.689 45 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 45 D C 1.045 177.406 176.300 0.102 0.000 1.113 45 D CA -0.823 53.206 54.000 0.049 0.000 1.115 45 D CB 0.327 41.203 40.800 0.127 0.000 1.334 45 D HN 0.742 nan 8.370 nan 0.000 0.621 46 H N -1.671 117.364 119.070 -0.059 0.000 2.545 46 H HA 0.176 4.732 4.556 -0.000 0.000 0.282 46 H C 1.115 176.412 175.328 -0.053 0.000 1.020 46 H CA 0.618 56.639 56.048 -0.046 0.000 1.243 46 H CB -0.100 29.646 29.762 -0.026 0.000 1.377 46 H HN 0.235 nan 8.280 nan 0.000 0.581 47 I N 0.263 120.708 120.570 -0.207 0.000 3.718 47 I HA 0.085 4.255 4.170 -0.000 0.000 0.297 47 I C 0.430 176.424 176.117 -0.204 0.000 1.220 47 I CA 0.224 61.369 61.300 -0.258 0.000 1.381 47 I CB 0.663 38.453 38.000 -0.350 0.000 1.238 47 I HN 0.349 nan 8.210 nan 0.000 0.448 48 S N -1.057 114.513 115.700 -0.217 0.000 2.643 48 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 48 S C -0.632 173.739 174.600 -0.381 0.000 1.166 48 S CA -0.648 57.345 58.200 -0.346 0.000 0.815 48 S CB 2.319 65.324 63.200 -0.325 0.000 1.139 48 S HN -0.094 nan 8.310 nan 0.000 0.472 49 T N 0.868 115.038 114.554 -0.639 0.000 2.863 49 T HA 0.727 5.077 4.350 -0.000 0.000 0.285 49 T C -1.206 173.238 174.700 -0.427 0.000 1.009 49 T CA -0.531 61.237 62.100 -0.554 0.000 0.989 49 T CB 1.576 70.006 68.868 -0.730 0.000 1.004 49 T HN 0.880 nan 8.240 nan 0.000 0.455 50 V N 4.931 124.754 119.914 -0.153 0.000 2.680 50 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 50 V C -1.415 174.753 176.094 0.123 0.000 1.052 50 V CA -0.813 61.494 62.300 0.012 0.000 0.908 50 V CB 1.323 33.193 31.823 0.078 0.000 1.001 50 V HN 0.741 nan 8.190 nan 0.000 0.431 51 L N 7.018 128.377 121.223 0.226 0.000 2.362 51 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 51 L C -0.359 176.671 176.870 0.267 0.000 1.002 51 L CA -0.792 54.193 54.840 0.242 0.000 0.818 51 L CB 2.192 44.417 42.059 0.277 0.000 1.298 51 L HN 0.571 nan 8.230 nan 0.000 0.420 52 R N 1.440 122.107 120.500 0.280 0.000 2.673 52 R HA 0.860 5.200 4.340 -0.000 0.000 0.281 52 R C -0.382 176.040 176.300 0.204 0.000 0.991 52 R CA -0.763 55.481 56.100 0.239 0.000 0.896 52 R CB 2.546 32.985 30.300 0.232 0.000 1.201 52 R HN 0.865 nan 8.270 nan 0.000 0.457 53 G N 0.513 109.421 108.800 0.179 0.000 2.452 53 G HA2 0.081 4.041 3.960 -0.000 0.000 0.224 53 G HA3 0.081 4.041 3.960 -0.000 0.000 0.224 53 G C -1.228 173.766 174.900 0.158 0.000 1.208 53 G CA -0.318 44.902 45.100 0.200 0.000 0.946 53 G HN 0.604 nan 8.290 nan 0.000 0.481 54 S N -0.525 115.246 115.700 0.119 0.000 2.646 54 S HA 0.576 5.046 4.470 -0.000 0.000 0.276 54 S C 1.606 176.239 174.600 0.056 0.000 1.222 54 S CA -0.073 58.135 58.200 0.014 0.000 1.014 54 S CB 1.299 64.394 63.200 -0.175 0.000 0.991 54 S HN 0.683 nan 8.310 nan 0.000 0.533 55 I N 1.052 121.683 120.570 0.101 0.000 2.143 55 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 55 I C 2.075 178.303 176.117 0.186 0.000 1.068 55 I CA 1.934 63.355 61.300 0.201 0.000 1.326 55 I CB -0.623 37.490 38.000 0.188 0.000 1.028 55 I HN 0.729 nan 8.210 nan 0.000 0.412 56 D N 0.001 120.413 120.400 0.020 0.000 2.092 56 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 56 D C 1.966 178.355 176.300 0.148 0.000 0.994 56 D CA 1.940 55.948 54.000 0.014 0.000 0.828 56 D CB -0.562 40.170 40.800 -0.115 0.000 0.963 56 D HN 0.622 nan 8.370 nan 0.000 0.450 57 H N 0.065 119.203 119.070 0.112 0.000 2.428 57 H HA -0.015 4.541 4.556 0.000 0.000 0.296 57 H C 2.336 177.721 175.328 0.095 0.000 1.062 57 H CA 0.110 56.218 56.048 0.101 0.000 1.350 57 H CB 0.386 30.214 29.762 0.111 0.000 1.403 57 H HN -0.038 nan 8.280 nan 0.000 0.533 58 V N 0.220 120.263 119.914 0.216 0.000 2.379 58 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 58 V C 1.803 177.878 176.094 -0.030 0.000 1.044 58 V CA 1.457 63.824 62.300 0.111 0.000 1.036 58 V CB -0.475 31.411 31.823 0.106 0.000 0.664 58 V HN 0.288 nan 8.190 nan 0.000 0.453 59 F N 0.907 120.826 119.950 -0.050 0.000 2.206 59 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 59 F C 2.230 177.942 175.800 -0.147 0.000 1.090 59 F CA 1.883 59.798 58.000 -0.141 0.000 1.323 59 F CB -0.339 38.535 39.000 -0.209 0.000 1.028 59 F HN 0.265 nan 8.300 nan 0.000 0.492 60 D N 0.034 120.495 120.400 0.101 0.000 2.097 60 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 60 D C 2.223 178.492 176.300 -0.051 0.000 0.989 60 D CA 1.487 55.502 54.000 0.026 0.000 0.827 60 D CB -0.162 40.692 40.800 0.090 0.000 0.966 60 D HN 0.145 nan 8.370 nan 0.000 0.456 61 A N 0.422 123.229 122.820 -0.021 0.000 1.898 61 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 61 A C 2.395 179.899 177.584 -0.133 0.000 1.181 61 A CA 2.058 54.073 52.037 -0.036 0.000 0.620 61 A CB -1.140 17.872 19.000 0.020 0.000 0.819 61 A HN 0.360 nan 8.150 nan 0.000 0.442 62 A N -0.041 122.646 122.820 -0.222 0.000 1.865 62 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 62 A C 2.159 179.471 177.584 -0.453 0.000 1.191 62 A CA 2.128 53.958 52.037 -0.345 0.000 0.623 62 A CB -0.525 18.180 19.000 -0.491 0.000 0.826 62 A HN 0.543 nan 8.150 nan 0.000 0.444 63 K N -0.493 119.460 120.400 -0.746 0.000 2.097 63 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 63 K C 2.144 178.431 176.600 -0.522 0.000 1.049 63 K CA 1.157 56.736 56.287 -1.181 0.000 0.933 63 K CB -0.313 31.560 32.500 -1.045 0.000 0.717 63 K HN 0.384 nan 8.250 nan 0.000 0.442 64 A N 1.451 124.090 122.820 -0.301 0.000 1.858 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 64 A C 2.064 179.602 177.584 -0.077 0.000 1.190 64 A CA 1.557 53.483 52.037 -0.186 0.000 0.617 64 A CB -0.624 18.365 19.000 -0.018 0.000 0.827 64 A HN 0.333 nan 8.150 nan 0.000 0.443 65 I N -1.959 118.611 120.570 0.001 0.000 2.208 65 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 65 I C 2.498 178.663 176.117 0.080 0.000 1.097 65 I CA 1.946 63.297 61.300 0.085 0.000 1.363 65 I CB -0.497 37.520 38.000 0.028 0.000 1.051 65 I HN 0.527 nan 8.210 nan 0.000 0.413 66 Y N 1.696 121.948 120.300 -0.080 0.000 2.114 66 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 66 Y C 2.352 178.237 175.900 -0.025 0.000 1.143 66 Y CA 1.597 59.702 58.100 0.009 0.000 1.135 66 Y CB -0.336 38.195 38.460 0.119 0.000 0.980 66 Y HN -0.016 nan 8.280 nan 0.000 0.499 67 L N -0.848 120.285 121.223 -0.151 0.000 2.042 67 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 67 L C 2.594 179.312 176.870 -0.255 0.000 1.076 67 L CA 1.487 56.169 54.840 -0.263 0.000 0.749 67 L CB -0.822 41.044 42.059 -0.322 0.000 0.893 67 L HN 0.351 nan 8.230 nan 0.000 0.432 68 H N -0.306 118.714 119.070 -0.083 0.000 2.321 68 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 68 H C 2.305 177.590 175.328 -0.073 0.000 1.087 68 H CA 1.506 57.519 56.048 -0.058 0.000 1.319 68 H CB -0.258 29.484 29.762 -0.033 0.000 1.379 68 H HN 0.355 nan 8.280 nan 0.000 0.501 69 A N 1.265 124.103 122.820 0.030 0.000 1.877 69 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 69 A C 2.715 180.238 177.584 -0.102 0.000 1.186 69 A CA 1.909 53.933 52.037 -0.022 0.000 0.620 69 A CB -0.893 18.097 19.000 -0.017 0.000 0.822 69 A HN 0.438 nan 8.150 nan 0.000 0.443 70 A N 0.168 122.833 122.820 -0.259 0.000 1.933 70 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 70 A C 1.678 179.196 177.584 -0.110 0.000 1.175 70 A CA 1.821 53.696 52.037 -0.270 0.000 0.628 70 A CB -0.745 17.955 19.000 -0.499 0.000 0.814 70 A HN 0.596 nan 8.150 nan 0.000 0.444 71 N N 0.158 118.811 118.700 -0.078 0.000 2.567 71 N HA -0.026 4.714 4.740 -0.000 0.000 0.195 71 N C 1.357 176.871 175.510 0.007 0.000 1.242 71 N CA 0.771 53.809 53.050 -0.020 0.000 0.884 71 N CB -0.033 38.454 38.487 -0.000 0.000 1.007 71 N HN 0.611 nan 8.380 nan 0.000 0.450 72 S N -0.315 115.388 115.700 0.004 0.000 2.528 72 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 72 S C 0.572 175.184 174.600 0.021 0.000 0.985 72 S CA 0.079 58.289 58.200 0.017 0.000 0.914 72 S CB 0.254 63.466 63.200 0.020 0.000 0.776 72 S HN 0.078 nan 8.310 nan 0.000 0.526 73 E N -0.478 119.733 120.200 0.017 0.000 3.916 73 E HA -0.132 4.218 4.350 -0.000 0.000 0.331 73 E C -0.632 175.996 176.600 0.047 0.000 0.729 73 E CA 1.082 57.499 56.400 0.028 0.000 1.222 73 E CB -1.626 28.090 29.700 0.026 0.000 1.633 73 E HN 0.650 nan 8.360 nan 0.000 0.437 74 Q N 0.231 120.062 119.800 0.053 0.000 2.227 74 Q HA 0.273 4.613 4.340 -0.000 0.000 0.245 74 Q C 0.243 176.317 176.000 0.123 0.000 0.926 74 Q CA -0.519 55.334 55.803 0.083 0.000 0.895 74 Q CB 0.792 29.573 28.738 0.072 0.000 1.230 74 Q HN 0.189 nan 8.270 nan 0.000 0.450 75 H N 2.244 121.340 119.070 0.043 0.000 3.145 75 H HA 0.261 4.817 4.556 -0.000 0.000 0.263 75 H C -0.782 174.589 175.328 0.072 0.000 1.057 75 H CA -0.269 55.810 56.048 0.053 0.000 1.477 75 H CB -0.786 29.007 29.762 0.052 0.000 1.529 75 H HN 0.424 nan 8.280 nan 0.000 0.508 76 I N 2.829 123.357 120.570 -0.071 0.000 2.846 76 I HA 0.646 4.816 4.170 -0.000 0.000 0.307 76 I C -1.202 174.892 176.117 -0.039 0.000 1.053 76 I CA -1.083 60.158 61.300 -0.099 0.000 1.050 76 I CB 2.148 40.143 38.000 -0.008 0.000 1.239 76 I HN 0.220 nan 8.210 nan 0.000 0.439 77 V N 4.711 124.660 119.914 0.059 0.000 2.686 77 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 77 V C -0.417 175.852 176.094 0.291 0.000 1.065 77 V CA -0.535 61.890 62.300 0.208 0.000 0.894 77 V CB 1.739 33.668 31.823 0.177 0.000 1.004 77 V HN 0.920 nan 8.190 nan 0.000 0.424 78 M N 4.981 124.792 119.600 0.351 0.000 2.129 78 M HA 0.538 5.018 4.480 -0.000 0.000 0.348 78 M C -0.930 175.540 176.300 0.283 0.000 1.116 78 M CA -0.043 55.454 55.300 0.329 0.000 1.022 78 M CB 0.685 33.537 32.600 0.420 0.000 1.599 78 M HN 0.710 nan 8.290 nan 0.000 0.449 79 N N 3.844 122.702 118.700 0.263 0.000 2.491 79 N HA 0.692 5.432 4.740 -0.000 0.000 0.274 79 N C -1.420 174.166 175.510 0.126 0.000 1.023 79 N CA -0.002 53.193 53.050 0.241 0.000 0.902 79 N CB 1.965 40.666 38.487 0.356 0.000 1.267 79 N HN 0.956 nan 8.380 nan 0.000 0.503 80 G N 0.515 109.368 108.800 0.088 0.000 2.721 80 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 80 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 80 G C -1.594 173.303 174.900 -0.006 0.000 1.383 80 G CA -0.334 44.676 45.100 -0.151 0.000 0.788 80 G HN 0.274 nan 8.290 nan 0.000 0.500 81 T N 0.543 115.030 114.554 -0.111 0.000 2.879 81 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 81 T C -1.264 173.509 174.700 0.123 0.000 0.993 81 T CA -0.150 62.005 62.100 0.091 0.000 0.975 81 T CB 1.204 70.146 68.868 0.123 0.000 0.981 81 T HN 0.261 nan 8.240 nan 0.000 0.439 82 F N 1.964 122.086 119.950 0.286 0.000 2.385 82 F HA 0.660 5.187 4.527 -0.000 0.000 0.336 82 F C 0.952 176.892 175.800 0.233 0.000 1.100 82 F CA -0.333 57.715 58.000 0.080 0.000 1.116 82 F CB 1.677 40.400 39.000 -0.463 0.000 1.166 82 F HN 0.475 nan 8.300 nan 0.000 0.511 83 S N 4.607 120.573 115.700 0.443 0.000 2.536 83 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 83 S C -1.485 173.388 174.600 0.455 0.000 1.134 83 S CA -0.571 57.919 58.200 0.483 0.000 0.897 83 S CB 1.078 64.480 63.200 0.337 0.000 1.094 83 S HN 0.680 nan 8.310 nan 0.000 0.473 84 I N 3.084 123.912 120.570 0.430 0.000 2.743 84 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 84 I C 0.521 176.697 176.117 0.099 0.000 1.343 84 I CA 0.501 61.960 61.300 0.266 0.000 1.038 84 I CB 1.513 39.731 38.000 0.363 0.000 1.311 84 I HN 1.127 nan 8.210 nan 0.000 0.426 85 G N 4.337 113.125 108.800 -0.020 0.000 2.175 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 85 G C 0.426 175.128 174.900 -0.330 0.000 0.982 85 G CA 0.046 45.094 45.100 -0.087 0.000 0.641 85 G HN 0.931 nan 8.290 nan 0.000 0.527 86 C N 4.199 123.120 119.300 -0.632 0.000 2.531 86 C HA 0.439 4.899 4.460 -0.000 0.000 0.401 86 C C -0.359 174.469 174.990 -0.269 0.000 1.473 86 C CA -1.137 57.382 59.018 -0.832 0.000 1.472 86 C CB -0.490 26.970 27.740 -0.466 0.000 2.429 86 C HN 0.515 nan 8.230 nan 0.000 0.620 87 P HA 0.162 nan 4.420 nan 0.000 0.265 87 P C 0.797 178.081 177.300 -0.026 0.000 1.187 87 P CA 1.857 64.941 63.100 -0.028 0.000 0.766 87 P CB 0.380 32.101 31.700 0.035 0.000 0.820 88 G N 1.644 110.430 108.800 -0.023 0.000 2.155 88 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 88 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 88 G C 0.094 174.973 174.900 -0.035 0.000 0.983 88 G CA 0.375 45.462 45.100 -0.021 0.000 0.676 88 G HN 0.735 nan 8.290 nan 0.000 0.528 89 D N 0.863 121.231 120.400 -0.052 0.000 2.417 89 D HA 0.411 5.051 4.640 -0.000 0.000 0.250 89 D C 1.072 177.334 176.300 -0.064 0.000 1.166 89 D CA 0.794 54.757 54.000 -0.062 0.000 0.881 89 D CB 0.598 41.353 40.800 -0.075 0.000 1.164 89 D HN 0.199 nan 8.370 nan 0.000 0.467 90 T N 3.674 118.182 114.554 -0.077 0.000 2.800 90 T HA -0.122 4.228 4.350 -0.000 0.000 0.283 90 T C 0.853 175.491 174.700 -0.104 0.000 0.999 90 T CA 0.111 62.153 62.100 -0.096 0.000 1.176 90 T CB 0.295 69.082 68.868 -0.136 0.000 0.973 90 T HN 0.340 nan 8.240 nan 0.000 0.519 91 Q N 3.467 123.219 119.800 -0.080 0.000 2.344 91 Q HA 0.189 4.529 4.340 -0.000 0.000 0.212 91 Q C 0.937 176.882 176.000 -0.091 0.000 0.943 91 Q CA 0.163 55.925 55.803 -0.069 0.000 0.955 91 Q CB -0.022 28.691 28.738 -0.041 0.000 1.000 91 Q HN 0.876 nan 8.270 nan 0.000 0.488 92 G N -0.633 108.077 108.800 -0.149 0.000 3.135 92 G HA2 0.222 4.182 3.960 -0.000 0.000 0.159 92 G HA3 0.222 4.182 3.960 -0.000 0.000 0.159 92 G C -0.604 174.061 174.900 -0.391 0.000 1.244 92 G CA -0.562 44.415 45.100 -0.206 0.000 0.965 92 G HN 0.200 nan 8.290 nan 0.000 0.599 93 D N -0.116 119.899 120.400 -0.642 0.000 2.720 93 D HA -0.132 4.508 4.640 -0.000 0.000 0.229 93 D C 0.160 175.756 176.300 -1.173 0.000 1.198 93 D CA 1.874 54.994 54.000 -1.467 0.000 0.639 93 D CB -0.960 38.890 40.800 -1.583 0.000 1.003 93 D HN 0.584 nan 8.370 nan 0.000 0.411 94 T N -1.194 112.972 114.554 -0.647 0.000 2.907 94 T HA 0.395 4.745 4.350 -0.000 0.000 0.344 94 T C -1.436 173.211 174.700 -0.087 0.000 1.675 94 T CA -0.647 61.296 62.100 -0.262 0.000 1.076 94 T CB 0.914 69.718 68.868 -0.107 0.000 1.483 94 T HN 0.066 nan 8.240 nan 0.000 0.487 95 Y N 2.209 122.618 120.300 0.181 0.000 2.387 95 Y HA 0.642 5.192 4.550 -0.000 0.000 0.330 95 Y C 0.300 176.277 175.900 0.128 0.000 1.133 95 Y CA -1.383 56.805 58.100 0.147 0.000 1.152 95 Y CB 1.405 39.960 38.460 0.160 0.000 1.215 95 Y HN 0.383 nan 8.280 nan 0.000 0.466 96 L N 3.013 124.402 121.223 0.277 0.000 2.255 96 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 96 L C -0.585 176.391 176.870 0.176 0.000 1.046 96 L CA -0.086 54.863 54.840 0.182 0.000 0.816 96 L CB 0.527 42.661 42.059 0.125 0.000 1.197 96 L HN 0.539 nan 8.230 nan 0.000 0.427 97 S N 1.885 117.712 115.700 0.211 0.000 2.548 97 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 97 S C -0.639 174.097 174.600 0.227 0.000 1.129 97 S CA -0.855 57.482 58.200 0.227 0.000 0.931 97 S CB 2.720 66.090 63.200 0.282 0.000 1.068 97 S HN 0.520 nan 8.310 nan 0.000 0.480 102 R N 2.171 122.731 120.500 0.100 0.000 2.351 102 R HA 0.082 4.422 4.340 -0.000 0.000 0.321 102 R C 1.268 177.599 176.300 0.051 0.000 1.182 102 R CA 0.434 56.587 56.100 0.090 0.000 1.011 102 R CB 0.099 30.439 30.300 0.067 0.000 1.048 102 R HN 0.594 nan 8.270 nan 0.000 0.490 103 V N -0.436 119.497 119.914 0.031 0.000 3.026 103 V HA -0.133 3.987 4.120 -0.000 0.000 0.265 103 V C 0.979 177.087 176.094 0.023 0.000 1.121 103 V CA 1.315 63.621 62.300 0.010 0.000 1.142 103 V CB -0.373 31.436 31.823 -0.023 0.000 0.730 103 V HN 0.504 nan 8.190 nan 0.000 0.503 104 N N -0.153 118.566 118.700 0.032 0.000 2.210 104 N HA 0.050 4.790 4.740 -0.000 0.000 0.203 104 N C 1.623 177.156 175.510 0.038 0.000 1.175 104 N CA 0.656 53.730 53.050 0.041 0.000 0.894 104 N CB 0.536 39.046 38.487 0.038 0.000 1.041 104 N HN 0.690 nan 8.380 nan 0.000 0.506 105 E N 1.757 121.979 120.200 0.037 0.000 2.068 105 E HA -0.244 4.106 4.350 -0.000 0.000 0.207 105 E C 0.423 177.046 176.600 0.038 0.000 1.032 105 E CA 1.800 58.225 56.400 0.041 0.000 0.839 105 E CB 0.180 29.901 29.700 0.035 0.000 0.758 105 E HN 0.237 nan 8.360 nan 0.000 0.457 106 D N -0.273 120.145 120.400 0.030 0.000 2.149 106 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 106 D C 1.802 178.123 176.300 0.034 0.000 0.972 106 D CA 1.122 55.137 54.000 0.024 0.000 0.835 106 D CB -0.329 40.482 40.800 0.019 0.000 0.966 106 D HN 0.310 nan 8.370 nan 0.000 0.476 107 A N 0.900 123.747 122.820 0.045 0.000 1.969 107 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 107 A C 2.285 179.910 177.584 0.068 0.000 1.169 107 A CA 1.793 53.869 52.037 0.065 0.000 0.635 107 A CB -0.278 18.775 19.000 0.087 0.000 0.810 107 A HN 0.266 nan 8.150 nan 0.000 0.445 108 V N -4.339 115.602 119.914 0.046 0.000 3.645 108 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 108 V C 1.863 178.024 176.094 0.112 0.000 1.356 108 V CA 0.812 63.124 62.300 0.020 0.000 1.051 108 V CB -0.562 31.207 31.823 -0.090 0.000 0.828 108 V HN 0.432 nan 8.190 nan 0.000 0.441 109 R N 1.645 122.200 120.500 0.091 0.000 2.133 109 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 109 R C 2.038 178.334 176.300 -0.007 0.000 1.151 109 R CA 2.218 58.327 56.100 0.016 0.000 0.971 109 R CB -0.711 29.568 30.300 -0.034 0.000 0.866 109 R HN 0.638 nan 8.270 nan 0.000 0.447 110 G N 0.103 108.923 108.800 0.032 0.000 2.650 110 G HA2 0.029 3.989 3.960 -0.000 0.000 0.214 110 G HA3 0.029 3.989 3.960 -0.000 0.000 0.214 110 G C 0.529 175.470 174.900 0.067 0.000 1.136 110 G CA -0.119 44.999 45.100 0.030 0.000 0.789 110 G HN 0.113 nan 8.290 nan 0.000 0.536 111 L N 0.252 121.542 121.223 0.111 0.000 2.395 111 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 111 L C 0.274 177.252 176.870 0.180 0.000 1.133 111 L CA -0.203 54.694 54.840 0.095 0.000 0.812 111 L CB 1.263 43.321 42.059 -0.001 0.000 1.125 111 L HN -0.070 nan 8.230 nan 0.000 0.452 112 K N 1.501 121.965 120.400 0.106 0.000 2.435 112 K HA 0.892 5.212 4.320 -0.000 0.000 0.251 112 K C -1.393 175.252 176.600 0.075 0.000 0.954 112 K CA -0.805 55.561 56.287 0.131 0.000 0.820 112 K CB 2.613 35.182 32.500 0.116 0.000 1.292 112 K HN 0.703 nan 8.250 nan 0.000 0.436 113 A N 1.860 124.744 122.820 0.106 0.000 2.573 113 A HA 0.254 4.574 4.320 -0.000 0.000 0.299 113 A C -1.440 176.257 177.584 0.189 0.000 1.060 113 A CA -0.806 51.298 52.037 0.112 0.000 0.736 113 A CB 1.113 20.150 19.000 0.061 0.000 1.280 113 A HN 0.517 nan 8.150 nan 0.000 0.401 114 E N 0.931 121.231 120.200 0.166 0.000 2.344 114 E HA 0.435 4.785 4.350 -0.000 0.000 0.270 114 E C 0.351 177.109 176.600 0.263 0.000 1.021 114 E CA 0.567 57.069 56.400 0.169 0.000 0.887 114 E CB 1.444 31.216 29.700 0.120 0.000 0.997 114 E HN 0.943 nan 8.360 nan 0.000 0.429 115 A N 5.531 128.462 122.820 0.186 0.000 3.201 115 A HA 0.286 4.606 4.320 -0.000 0.000 0.312 115 A C -2.244 175.351 177.584 0.018 0.000 1.011 115 A CA -1.320 50.778 52.037 0.102 0.000 0.987 115 A CB 0.057 19.021 19.000 -0.061 0.000 1.060 115 A HN 0.261 nan 8.150 nan 0.000 0.505 116 P HA 0.158 nan 4.420 nan 0.000 0.263 116 P C -0.184 177.135 177.300 0.032 0.000 1.195 116 P CA 0.415 63.543 63.100 0.046 0.000 0.762 116 P CB 0.804 32.542 31.700 0.063 0.000 0.799 117 C N 3.745 123.059 119.300 0.024 0.000 2.889 117 C HA 0.502 4.962 4.460 -0.000 0.000 0.307 117 C C -1.003 174.048 174.990 0.102 0.000 1.251 117 C CA -0.213 58.832 59.018 0.045 0.000 1.593 117 C CB 1.668 29.405 27.740 -0.006 0.000 2.104 117 C HN 0.608 nan 8.230 nan 0.000 0.476 118 Q N 2.547 122.422 119.800 0.125 0.000 2.294 118 Q HA 0.592 4.932 4.340 -0.000 0.000 0.264 118 Q C -1.320 174.781 176.000 0.167 0.000 0.992 118 Q CA -0.277 55.584 55.803 0.096 0.000 0.747 118 Q CB 1.559 30.331 28.738 0.058 0.000 1.262 118 Q HN 0.703 nan 8.270 nan 0.000 0.452 119 F N 0.718 120.697 119.950 0.049 0.000 2.598 119 F HA 0.993 5.520 4.527 -0.000 0.000 0.327 119 F C -1.167 174.645 175.800 0.020 0.000 1.057 119 F CA -1.192 56.840 58.000 0.053 0.000 0.957 119 F CB 1.428 40.464 39.000 0.061 0.000 1.278 119 F HN 0.368 nan 8.300 nan 0.000 0.484 120 A N 2.603 125.457 122.820 0.057 0.000 2.427 120 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 120 A C -2.242 175.190 177.584 -0.253 0.000 1.036 120 A CA -0.645 51.242 52.037 -0.250 0.000 0.701 120 A CB 1.497 20.279 19.000 -0.363 0.000 1.250 120 A HN 0.971 nan 8.150 nan 0.000 0.412 121 L N 2.444 123.529 121.223 -0.231 0.000 2.272 121 L HA 0.680 5.020 4.340 -0.000 0.000 0.289 121 L C -1.680 175.042 176.870 -0.247 0.000 1.032 121 L CA -0.221 54.573 54.840 -0.077 0.000 0.810 121 L CB 0.484 42.627 42.059 0.140 0.000 1.205 121 L HN 0.558 nan 8.230 nan 0.000 0.422 122 Y N 5.845 126.218 120.300 0.122 0.000 2.919 122 Y HA 0.447 4.997 4.550 -0.000 0.000 0.341 122 Y C -2.174 173.708 175.900 -0.029 0.000 1.045 122 Y CA -3.062 55.042 58.100 0.005 0.000 1.218 122 Y CB 0.341 38.793 38.460 -0.013 0.000 1.137 122 Y HN 0.551 nan 8.280 nan 0.000 0.577 123 P HA 0.096 nan 4.420 nan 0.000 0.274 123 P C -0.270 177.030 177.300 0.001 0.000 1.291 123 P CA 0.092 63.233 63.100 0.068 0.000 0.815 123 P CB 0.404 32.177 31.700 0.121 0.000 0.897 124 M N 2.559 122.131 119.600 -0.047 0.000 2.233 124 M HA 0.112 4.592 4.480 -0.000 0.000 0.350 124 M C 0.954 177.241 176.300 -0.021 0.000 1.176 124 M CA -0.258 54.978 55.300 -0.106 0.000 1.150 124 M CB -0.883 31.552 32.600 -0.275 0.000 1.530 124 M HN 0.323 nan 8.290 nan 0.000 0.459 125 N N 1.805 120.498 118.700 -0.011 0.000 2.705 125 N HA -0.228 4.512 4.740 -0.000 0.000 0.255 125 N C -1.102 174.454 175.510 0.076 0.000 1.008 125 N CA 0.746 53.819 53.050 0.038 0.000 0.742 125 N CB -0.491 38.016 38.487 0.032 0.000 0.906 125 N HN 0.644 nan 8.380 nan 0.000 0.541 126 E N -0.184 120.096 120.200 0.133 0.000 2.267 126 E HA 0.466 4.816 4.350 -0.000 0.000 0.248 126 E C -2.089 174.649 176.600 0.230 0.000 0.899 126 E CA -2.248 54.249 56.400 0.161 0.000 0.764 126 E CB 1.271 31.071 29.700 0.167 0.000 1.227 126 E HN 0.063 nan 8.360 nan 0.000 0.421 127 P HA -0.100 nan 4.420 nan 0.000 0.217 127 P C -0.364 176.910 177.300 -0.043 0.000 1.151 127 P CA 1.241 64.375 63.100 0.056 0.000 0.849 127 P CB 0.311 32.027 31.700 0.028 0.000 0.787 128 D N -2.633 117.753 120.400 -0.023 0.000 2.615 128 D HA 0.045 4.685 4.640 -0.000 0.000 0.236 128 D C 1.085 177.354 176.300 -0.052 0.000 1.233 128 D CA -0.294 53.654 54.000 -0.085 0.000 0.829 128 D CB -0.734 40.042 40.800 -0.041 0.000 1.024 128 D HN 0.302 nan 8.370 nan 0.000 0.490 129 Y N -0.538 119.775 120.300 0.021 0.000 2.207 129 Y HA -0.220 4.330 4.550 0.000 0.000 0.287 129 Y C 1.772 177.689 175.900 0.029 0.000 1.156 129 Y CA 0.991 59.109 58.100 0.030 0.000 1.182 129 Y CB -0.587 37.902 38.460 0.049 0.000 0.979 129 Y HN -0.028 nan 8.280 nan 0.000 0.521 130 M N 1.030 120.471 119.600 -0.266 0.000 2.358 130 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 130 M C 2.193 178.472 176.300 -0.035 0.000 1.064 130 M CA 1.265 56.505 55.300 -0.100 0.000 1.093 130 M CB -1.667 30.769 32.600 -0.274 0.000 1.401 130 M HN 0.625 nan 8.290 nan 0.000 0.440 131 G N -0.181 108.590 108.800 -0.049 0.000 2.396 131 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.214 131 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.214 131 G C 1.455 176.354 174.900 -0.003 0.000 1.166 131 G CA 0.145 45.227 45.100 -0.031 0.000 0.793 131 G HN 0.295 nan 8.290 nan 0.000 0.533 132 L N 0.995 122.234 121.223 0.026 0.000 2.012 132 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 132 L C 2.829 179.723 176.870 0.039 0.000 1.073 132 L CA 1.171 56.030 54.840 0.032 0.000 0.748 132 L CB -0.707 41.385 42.059 0.056 0.000 0.891 132 L HN 0.204 nan 8.230 nan 0.000 0.431 133 I N -1.334 119.275 120.570 0.066 0.000 2.151 133 I HA -0.410 3.760 4.170 -0.000 0.000 0.243 133 I C 2.515 178.637 176.117 0.008 0.000 1.080 133 I CA 1.691 63.028 61.300 0.061 0.000 1.339 133 I CB -0.324 37.722 38.000 0.077 0.000 1.039 133 I HN 0.294 nan 8.210 nan 0.000 0.409 134 M N -0.358 119.232 119.600 -0.016 0.000 2.159 134 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 134 M C 2.262 178.519 176.300 -0.070 0.000 1.063 134 M CA 1.690 56.954 55.300 -0.059 0.000 1.110 134 M CB -0.445 32.124 32.600 -0.052 0.000 1.374 134 M HN 0.205 nan 8.290 nan 0.000 0.411 135 E N 0.344 120.520 120.200 -0.040 0.000 2.106 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 135 E C 1.998 178.576 176.600 -0.038 0.000 0.984 135 E CA 1.070 57.445 56.400 -0.041 0.000 0.806 135 E CB 0.065 29.750 29.700 -0.027 0.000 0.750 135 E HN 0.483 nan 8.360 nan 0.000 0.458 136 A N 0.383 123.201 122.820 -0.003 0.000 1.933 136 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 136 A C 2.352 179.947 177.584 0.018 0.000 1.175 136 A CA 1.176 53.239 52.037 0.043 0.000 0.628 136 A CB -0.526 18.569 19.000 0.158 0.000 0.814 136 A HN 0.187 nan 8.150 nan 0.000 0.444 137 V N 0.802 120.669 119.914 -0.080 0.000 2.407 137 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 137 V C 2.086 177.997 176.094 -0.305 0.000 1.055 137 V CA 2.197 64.308 62.300 -0.316 0.000 1.049 137 V CB -0.758 30.760 31.823 -0.508 0.000 0.662 137 V HN 0.544 nan 8.190 nan 0.000 0.455 138 D N 0.085 120.376 120.400 -0.182 0.000 2.117 138 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 138 D C 2.141 178.393 176.300 -0.079 0.000 0.982 138 D CA 1.311 55.235 54.000 -0.126 0.000 0.828 138 D CB -0.103 40.645 40.800 -0.087 0.000 0.967 138 D HN 0.389 nan 8.370 nan 0.000 0.464 139 I N 1.437 121.969 120.570 -0.063 0.000 2.264 139 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 139 I C 2.521 178.622 176.117 -0.026 0.000 1.111 139 I CA 0.987 62.259 61.300 -0.046 0.000 1.382 139 I CB -0.185 37.783 38.000 -0.053 0.000 1.060 139 I HN -0.069 nan 8.210 nan 0.000 0.418 140 A N 0.635 123.449 122.820 -0.010 0.000 1.929 140 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 140 A C 2.289 179.930 177.584 0.095 0.000 1.176 140 A CA 1.243 53.323 52.037 0.071 0.000 0.628 140 A CB -0.294 18.824 19.000 0.196 0.000 0.816 140 A HN 0.294 nan 8.150 nan 0.000 0.444 141 K N -0.035 120.383 120.400 0.029 0.000 2.097 141 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 141 K C 2.308 178.931 176.600 0.037 0.000 1.050 141 K CA 0.966 57.288 56.287 0.058 0.000 0.938 141 K CB -0.313 32.180 32.500 -0.012 0.000 0.718 141 K HN 0.427 nan 8.250 nan 0.000 0.442 142 A N 1.777 124.601 122.820 0.006 0.000 1.834 142 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 142 A C 1.957 179.548 177.584 0.012 0.000 1.203 142 A CA 1.489 53.527 52.037 0.001 0.000 0.621 142 A CB -0.715 18.275 19.000 -0.015 0.000 0.841 142 A HN 0.306 nan 8.150 nan 0.000 0.446 143 Q N -1.151 118.655 119.800 0.010 0.000 2.561 143 Q HA 0.119 4.459 4.340 -0.000 0.000 0.217 143 Q C 1.005 177.024 176.000 0.032 0.000 0.980 143 Q CA 0.438 56.249 55.803 0.013 0.000 0.927 143 Q CB -0.362 28.376 28.738 0.001 0.000 0.980 143 Q HN 1.027 nan 8.270 nan 0.000 0.525 144 G N 1.338 110.168 108.800 0.050 0.000 2.246 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 144 G C 0.609 175.554 174.900 0.075 0.000 1.055 144 G CA 0.755 45.893 45.100 0.063 0.000 0.851 144 G HN 0.483 nan 8.290 nan 0.000 0.500 145 T N -3.491 111.124 114.554 0.101 0.000 2.985 145 T HA 0.457 4.807 4.350 -0.000 0.000 0.254 145 T C 0.788 175.584 174.700 0.161 0.000 1.021 145 T CA 0.099 62.259 62.100 0.101 0.000 0.957 145 T CB 0.354 69.265 68.868 0.071 0.000 1.047 145 T HN 0.697 nan 8.240 nan 0.000 0.511 146 F N 2.373 122.348 119.950 0.041 0.000 2.495 146 F HA 0.506 5.033 4.527 0.000 0.000 0.365 146 F C 1.133 176.951 175.800 0.030 0.000 1.090 146 F CA -0.948 57.083 58.000 0.052 0.000 1.235 146 F CB 1.669 40.698 39.000 0.047 0.000 1.119 146 F HN -0.091 nan 8.300 nan 0.000 0.562 147 V N 4.631 124.159 119.914 -0.644 0.000 3.090 147 V HA 0.282 4.402 4.120 -0.000 0.000 0.237 147 V C -0.373 175.228 176.094 -0.822 0.000 1.209 147 V CA 1.421 63.416 62.300 -0.507 0.000 1.209 147 V CB -0.022 31.637 31.823 -0.273 0.000 0.971 147 V HN 0.935 nan 8.190 nan 0.000 0.477 148 Q N -0.960 118.031 119.800 -1.349 0.000 3.052 148 Q HA 0.397 4.737 4.340 -0.000 0.000 0.309 148 Q C -0.843 174.833 176.000 -0.540 0.000 0.876 148 Q CA -0.384 54.849 55.803 -0.949 0.000 0.796 148 Q CB 0.607 29.117 28.738 -0.381 0.000 1.564 148 Q HN 0.381 nan 8.270 nan 0.000 0.469 149 G N 0.043 108.792 108.800 -0.084 0.000 2.432 149 G HA2 0.730 4.690 3.960 -0.000 0.000 0.331 149 G HA3 0.730 4.690 3.960 -0.000 0.000 0.331 149 G C -0.407 174.426 174.900 -0.111 0.000 1.170 149 G CA -0.136 44.974 45.100 0.016 0.000 0.943 149 G HN 1.200 nan 8.290 nan 0.000 0.483 150 V N -1.843 117.988 119.914 -0.138 0.000 3.165 150 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 150 V C -0.445 175.499 176.094 -0.251 0.000 1.267 150 V CA -1.490 60.686 62.300 -0.206 0.000 1.067 150 V CB 1.420 33.169 31.823 -0.123 0.000 1.082 150 V HN 0.745 nan 8.190 nan 0.000 0.451 151 H N 1.541 120.469 119.070 -0.237 0.000 3.070 151 H HA 0.207 4.763 4.556 -0.000 0.000 0.313 151 H C 0.004 175.063 175.328 -0.448 0.000 0.997 151 H CA 1.851 57.568 56.048 -0.552 0.000 1.438 151 H CB -0.133 29.168 29.762 -0.768 0.000 1.455 151 H HN 0.925 nan 8.280 nan 0.000 0.575 152 Y N -1.724 118.654 120.300 0.130 0.000 4.881 152 Y HA -0.257 4.293 4.550 -0.000 0.000 0.241 152 Y C 0.725 176.632 175.900 0.010 0.000 0.985 152 Y CA 0.657 58.810 58.100 0.087 0.000 1.976 152 Y CB -1.907 36.619 38.460 0.110 0.000 1.528 152 Y HN 0.819 nan 8.280 nan 0.000 0.581 153 A N -1.247 121.592 122.820 0.032 0.000 2.601 153 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 153 A C -0.471 176.987 177.584 -0.209 0.000 1.075 153 A CA -0.191 51.781 52.037 -0.108 0.000 0.671 153 A CB 1.010 19.983 19.000 -0.045 0.000 1.277 153 A HN 0.147 nan 8.150 nan 0.000 0.417 154 S N 0.526 115.946 115.700 -0.468 0.000 2.509 154 S HA 0.525 4.995 4.470 -0.000 0.000 0.297 154 S C -0.627 173.814 174.600 -0.266 0.000 1.118 154 S CA -0.494 57.480 58.200 -0.378 0.000 1.074 154 S CB 1.190 64.015 63.200 -0.625 0.000 1.038 154 S HN 0.583 nan 8.310 nan 0.000 0.498 155 E N 2.085 122.230 120.200 -0.091 0.000 2.175 155 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 155 E C -0.828 175.786 176.600 0.024 0.000 0.969 155 E CA -0.384 55.979 56.400 -0.062 0.000 0.796 155 E CB 1.268 30.873 29.700 -0.159 0.000 1.104 155 E HN 0.411 nan 8.360 nan 0.000 0.395 156 L N 1.668 122.967 121.223 0.127 0.000 2.271 156 L HA 0.615 4.955 4.340 -0.000 0.000 0.265 156 L C -0.538 176.355 176.870 0.037 0.000 1.013 156 L CA -0.902 54.019 54.840 0.134 0.000 0.820 156 L CB 1.863 44.026 42.059 0.174 0.000 1.352 156 L HN 0.511 nan 8.230 nan 0.000 0.443 157 D N -1.076 119.341 120.400 0.028 0.000 2.685 157 D HA 0.629 5.269 4.640 -0.000 0.000 0.236 157 D C -0.669 175.647 176.300 0.027 0.000 1.233 157 D CA 0.734 54.744 54.000 0.016 0.000 0.760 157 D CB 2.099 42.898 40.800 -0.003 0.000 1.410 157 D HN 0.853 nan 8.370 nan 0.000 0.439 158 G N 1.684 110.507 108.800 0.038 0.000 2.302 158 G HA2 0.257 4.217 3.960 -0.000 0.000 0.276 158 G HA3 0.257 4.217 3.960 -0.000 0.000 0.276 158 G C -1.445 173.502 174.900 0.079 0.000 1.316 158 G CA -0.337 44.795 45.100 0.053 0.000 0.988 158 G HN 0.661 nan 8.290 nan 0.000 0.479 159 D N 0.281 120.741 120.400 0.099 0.000 2.345 159 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 159 D C 1.619 178.014 176.300 0.159 0.000 1.108 159 D CA 0.998 55.082 54.000 0.141 0.000 0.894 159 D CB 1.421 42.319 40.800 0.163 0.000 1.203 159 D HN 1.002 nan 8.370 nan 0.000 0.430 160 A N 3.864 126.802 122.820 0.196 0.000 1.929 160 A HA -0.328 3.992 4.320 -0.000 0.000 0.221 160 A C 2.004 179.740 177.584 0.254 0.000 1.211 160 A CA 1.843 54.039 52.037 0.265 0.000 0.657 160 A CB -1.055 18.139 19.000 0.322 0.000 0.827 160 A HN 0.839 nan 8.150 nan 0.000 0.462 161 H N -0.053 119.144 119.070 0.211 0.000 2.289 161 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 161 H C 1.764 177.164 175.328 0.119 0.000 1.091 161 H CA 1.924 58.057 56.048 0.142 0.000 1.274 161 H CB -0.381 29.425 29.762 0.074 0.000 1.364 161 H HN 0.537 nan 8.280 nan 0.000 0.490 162 D N 0.220 120.743 120.400 0.204 0.000 2.149 162 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 162 D C 2.455 178.788 176.300 0.055 0.000 0.972 162 D CA 0.495 54.559 54.000 0.107 0.000 0.835 162 D CB -0.253 40.596 40.800 0.080 0.000 0.966 162 D HN 0.133 nan 8.370 nan 0.000 0.476 163 V N 0.776 120.712 119.914 0.037 0.000 2.295 163 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 163 V C 2.218 178.209 176.094 -0.171 0.000 1.049 163 V CA 1.356 63.602 62.300 -0.089 0.000 1.024 163 V CB -0.637 31.085 31.823 -0.168 0.000 0.648 163 V HN 0.042 nan 8.190 nan 0.000 0.447 164 F N 0.338 120.246 119.950 -0.071 0.000 2.234 164 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 164 F C 2.808 178.541 175.800 -0.112 0.000 1.087 164 F CA 1.669 59.631 58.000 -0.064 0.000 1.340 164 F CB -0.603 38.374 39.000 -0.037 0.000 1.031 164 F HN 0.101 nan 8.300 nan 0.000 0.500 165 S N -0.625 115.124 115.700 0.082 0.000 2.356 165 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 165 S C 2.164 176.697 174.600 -0.111 0.000 1.032 165 S CA 2.175 60.361 58.200 -0.023 0.000 1.005 165 S CB -0.548 62.662 63.200 0.016 0.000 0.867 165 S HN 0.372 nan 8.310 nan 0.000 0.449 166 T N 2.680 117.175 114.554 -0.100 0.000 2.777 166 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 166 T C 1.770 176.328 174.700 -0.236 0.000 1.040 166 T CA 1.403 63.420 62.100 -0.138 0.000 1.141 166 T CB -0.400 68.407 68.868 -0.101 0.000 0.868 166 T HN 0.306 nan 8.240 nan 0.000 0.444 167 L N 0.656 121.709 121.223 -0.283 0.000 2.046 167 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 167 L C 2.839 179.495 176.870 -0.356 0.000 1.077 167 L CA 1.462 56.094 54.840 -0.347 0.000 0.747 167 L CB -0.455 41.447 42.059 -0.263 0.000 0.896 167 L HN 0.322 nan 8.230 nan 0.000 0.432 168 E N 0.087 119.943 120.200 -0.573 0.000 2.077 168 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 168 E C 2.196 178.496 176.600 -0.499 0.000 0.989 168 E CA 1.116 56.859 56.400 -1.095 0.000 0.800 168 E CB 0.042 28.997 29.700 -1.242 0.000 0.746 168 E HN 0.468 nan 8.360 nan 0.000 0.452 169 A N 0.632 123.259 122.820 -0.321 0.000 1.851 169 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 169 A C 2.437 179.930 177.584 -0.152 0.000 1.195 169 A CA 1.716 53.634 52.037 -0.199 0.000 0.622 169 A CB -0.979 17.932 19.000 -0.148 0.000 0.831 169 A HN 0.215 nan 8.150 nan 0.000 0.444 170 V N -1.188 118.635 119.914 -0.152 0.000 2.324 170 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 170 V C 2.309 178.373 176.094 -0.051 0.000 1.060 170 V CA 2.352 64.590 62.300 -0.104 0.000 1.042 170 V CB -0.957 30.772 31.823 -0.156 0.000 0.650 170 V HN 0.607 nan 8.190 nan 0.000 0.450 171 F N 0.929 120.760 119.950 -0.199 0.000 2.102 171 F HA -0.145 4.382 4.527 0.000 0.000 0.298 171 F C 2.562 178.306 175.800 -0.093 0.000 1.105 171 F CA 1.721 59.653 58.000 -0.113 0.000 1.239 171 F CB -0.283 38.647 39.000 -0.117 0.000 0.991 171 F HN -0.038 nan 8.300 nan 0.000 0.474 172 R N -0.209 120.242 120.500 -0.083 0.000 2.082 172 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 172 R C 2.409 178.611 176.300 -0.164 0.000 1.136 172 R CA 1.923 57.944 56.100 -0.133 0.000 0.935 172 R CB -0.839 29.398 30.300 -0.104 0.000 0.842 172 R HN 0.345 nan 8.270 nan 0.000 0.430 173 M N 1.032 120.556 119.600 -0.125 0.000 2.113 173 M HA -0.260 4.220 4.480 -0.000 0.000 0.255 173 M C 2.133 178.367 176.300 -0.111 0.000 1.073 173 M CA 2.533 57.773 55.300 -0.099 0.000 1.091 173 M CB -0.588 31.967 32.600 -0.075 0.000 1.309 173 M HN 0.240 nan 8.290 nan 0.000 0.407 174 A N 0.091 122.827 122.820 -0.141 0.000 1.902 174 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 174 A C 2.023 179.497 177.584 -0.184 0.000 1.181 174 A CA 1.921 53.876 52.037 -0.136 0.000 0.623 174 A CB -0.975 17.947 19.000 -0.129 0.000 0.818 174 A HN 0.745 nan 8.150 nan 0.000 0.443 175 E N -0.153 119.852 120.200 -0.324 0.000 2.204 175 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 175 E C 1.732 178.250 176.600 -0.136 0.000 0.990 175 E CA 1.205 57.435 56.400 -0.283 0.000 0.821 175 E CB -0.229 29.218 29.700 -0.422 0.000 0.750 175 E HN 0.596 nan 8.360 nan 0.000 0.477 176 Q N 0.244 119.973 119.800 -0.117 0.000 2.119 176 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 176 Q C 2.092 178.063 176.000 -0.047 0.000 0.972 176 Q CA 1.344 57.106 55.803 -0.069 0.000 0.847 176 Q CB -0.148 28.552 28.738 -0.064 0.000 0.903 176 Q HN 0.522 nan 8.270 nan 0.000 0.433 177 Q N -0.422 119.349 119.800 -0.048 0.000 2.259 177 Q HA 0.077 4.417 4.340 -0.000 0.000 0.201 177 Q C 0.075 176.070 176.000 -0.010 0.000 0.938 177 Q CA 0.613 56.401 55.803 -0.025 0.000 0.872 177 Q CB 0.682 29.408 28.738 -0.020 0.000 0.971 177 Q HN 0.109 nan 8.270 nan 0.000 0.494 178 T N 1.017 115.562 114.554 -0.015 0.000 2.794 178 T HA 0.090 4.440 4.350 -0.000 0.000 0.280 178 T C 0.456 175.168 174.700 0.020 0.000 0.987 178 T CA -0.541 61.566 62.100 0.013 0.000 0.993 178 T CB 1.486 70.370 68.868 0.026 0.000 0.939 178 T HN 0.147 nan 8.240 nan 0.000 0.449 179 N N 2.331 121.059 118.700 0.046 0.000 2.025 179 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 179 N C 0.500 176.081 175.510 0.119 0.000 1.044 179 N CA 1.563 54.651 53.050 0.063 0.000 0.851 179 N CB -0.077 38.450 38.487 0.067 0.000 1.036 179 N HN 0.805 nan 8.380 nan 0.000 0.422 180 H N -0.643 118.442 119.070 0.025 0.000 2.539 180 H HA 0.477 5.033 4.556 -0.000 0.000 0.332 180 H C -0.653 174.708 175.328 0.056 0.000 1.031 180 H CA -0.949 55.127 56.048 0.046 0.000 1.206 180 H CB 0.658 30.450 29.762 0.050 0.000 1.446 180 H HN 0.291 nan 8.280 nan 0.000 0.496 181 I N 2.048 122.858 120.570 0.400 0.000 2.994 181 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 181 I C -1.350 174.999 176.117 0.387 0.000 1.195 181 I CA -0.773 60.662 61.300 0.225 0.000 1.001 181 I CB 2.711 40.747 38.000 0.059 0.000 1.244 181 I HN 0.606 nan 8.210 nan 0.000 0.437 182 T N 1.708 116.483 114.554 0.370 0.000 2.896 182 T HA 0.668 5.018 4.350 -0.000 0.000 0.297 182 T C -0.823 174.172 174.700 0.493 0.000 1.108 182 T CA -0.714 61.678 62.100 0.486 0.000 1.004 182 T CB 2.038 71.147 68.868 0.402 0.000 1.159 182 T HN 0.887 nan 8.240 nan 0.000 0.499 183 M N 3.336 123.258 119.600 0.537 0.000 2.164 183 M HA 0.340 4.820 4.480 -0.000 0.000 0.260 183 M C -0.492 176.067 176.300 0.432 0.000 0.974 183 M CA -0.429 55.147 55.300 0.460 0.000 1.020 183 M CB 1.630 34.573 32.600 0.571 0.000 1.903 183 M HN 1.065 nan 8.290 nan 0.000 0.469 184 T N 2.035 116.790 114.554 0.335 0.000 2.907 184 T HA 0.631 4.981 4.350 -0.000 0.000 0.298 184 T C -0.043 174.844 174.700 0.313 0.000 1.017 184 T CA -0.560 61.720 62.100 0.299 0.000 1.118 184 T CB 1.013 70.047 68.868 0.277 0.000 0.948 184 T HN 0.610 nan 8.240 nan 0.000 0.531 185 V N -0.104 119.977 119.914 0.279 0.000 2.962 185 V HA 0.802 4.922 4.120 -0.000 0.000 0.313 185 V C -0.950 175.259 176.094 0.192 0.000 1.099 185 V CA -1.127 61.326 62.300 0.255 0.000 0.971 185 V CB 2.187 34.151 31.823 0.235 0.000 1.028 185 V HN 0.945 nan 8.190 nan 0.000 0.430 186 N N 2.436 121.228 118.700 0.152 0.000 2.621 186 N HA 0.490 5.230 4.740 -0.000 0.000 0.271 186 N C -1.680 173.889 175.510 0.099 0.000 1.181 186 N CA -0.221 52.913 53.050 0.140 0.000 0.805 186 N CB 1.129 39.697 38.487 0.134 0.000 1.351 186 N HN 0.826 nan 8.380 nan 0.000 0.539 187 L N 1.021 122.292 121.223 0.081 0.000 2.296 187 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 187 L C 0.677 177.686 176.870 0.233 0.000 1.023 187 L CA -0.523 54.334 54.840 0.028 0.000 0.812 187 L CB 1.807 43.671 42.059 -0.325 0.000 1.223 187 L HN 0.318 nan 8.230 nan 0.000 0.421 188 S N 2.307 118.155 115.700 0.247 0.000 2.474 188 S HA 0.813 5.283 4.470 -0.000 0.000 0.321 188 S C -0.296 174.524 174.600 0.367 0.000 1.080 188 S CA -0.520 57.872 58.200 0.321 0.000 1.106 188 S CB 0.777 64.143 63.200 0.276 0.000 0.984 188 S HN 0.694 nan 8.310 nan 0.000 0.464 189 A N 4.473 127.520 122.820 0.379 0.000 2.312 189 A HA 0.624 4.944 4.320 -0.000 0.000 0.328 189 A C 0.496 178.253 177.584 0.289 0.000 1.158 189 A CA -0.741 51.454 52.037 0.262 0.000 0.821 189 A CB -0.164 18.837 19.000 0.001 0.000 1.170 189 A HN 1.103 nan 8.150 nan 0.000 0.490 190 N N 0.239 119.038 118.700 0.166 0.000 2.716 190 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 190 N C 0.042 175.573 175.510 0.035 0.000 1.033 190 N CA 0.774 53.891 53.050 0.112 0.000 0.727 190 N CB -0.990 37.566 38.487 0.115 0.000 0.950 190 N HN 0.646 nan 8.380 nan 0.000 0.541 191 S N 0.958 116.627 115.700 -0.052 0.000 2.533 191 S HA 0.209 4.679 4.470 -0.000 0.000 0.282 191 S C -0.771 173.666 174.600 -0.271 0.000 1.304 191 S CA -1.255 56.697 58.200 -0.413 0.000 1.063 191 S CB 0.524 63.620 63.200 -0.173 0.000 0.881 191 S HN 0.201 nan 8.310 nan 0.000 0.493 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.009 63.100 -0.152 0.000 0.800 192 P CB 0.000 31.621 31.700 -0.132 0.000 0.726