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 1lbq_1_B DATA FIRST_RESID 38 DATA SEQUENCE PTGIVLMNMG GPSKVEETYD FLYQLFADND LIPISAKYQK TIAKYIAKFR DATA SEQUENCE TPKIEKQYRE IGGGSPIRKW SEYQATEVCK ILDKTCPETA PHKPYVAFRY DATA SEQUENCE AKPLTAETYK QMLKDGVKKA VAFSQYPHFS YSTTGSSINE LWRQIKALDS DATA SEQUENCE ERSISWSVID RWPTNEGLIK AFSENITKKL QEFPQPVRDK VVLLFSAHSL DATA SEQUENCE PMDVVNTGDA YPAEVAATVY NIMQKLKFKN PYRLVWQSQV GPKPWLGAQT DATA SEQUENCE AEIAEFLGPK VDGLMFIPIA FTSDHIETLH EIDLGVIGES EYKDKFKRCE DATA SEQUENCE SLNGNQTFIE GMADLVKSHL QSNQLYSNQL PLDFALGKSN DPVKDLSLVF DATA SEQUENCE GNHE 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.238 177.300 -0.103 0.000 1.155 38 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 38 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 39 T N 1.410 115.888 114.554 -0.126 0.000 2.801 39 T HA 0.575 4.908 4.350 -0.028 0.000 0.306 39 T C 0.228 174.913 174.700 -0.026 0.000 1.020 39 T CA -0.033 61.992 62.100 -0.125 0.000 0.948 39 T CB 1.530 70.268 68.868 -0.216 0.000 0.962 39 T HN 0.321 nan 8.240 nan 0.000 0.465 40 G N 2.934 111.703 108.800 -0.052 0.000 2.327 40 G HA2 0.536 4.479 3.960 -0.028 0.000 0.302 40 G HA3 0.536 4.479 3.960 -0.028 0.000 0.302 40 G C -0.441 174.501 174.900 0.069 0.000 1.113 40 G CA -0.432 44.704 45.100 0.059 0.000 0.921 40 G HN 0.613 nan 8.290 nan 0.000 0.425 41 I N 3.026 123.719 120.570 0.205 0.000 2.337 41 I HA 0.176 4.329 4.170 -0.028 0.000 0.285 41 I C -0.042 176.227 176.117 0.253 0.000 1.041 41 I CA -0.497 60.903 61.300 0.166 0.000 1.199 41 I CB 1.793 39.850 38.000 0.095 0.000 1.370 41 I HN 0.157 nan 8.210 nan 0.000 0.470 42 V N 7.036 127.109 119.914 0.266 0.000 2.333 42 V HA 0.378 4.482 4.120 -0.028 0.000 0.274 42 V C 0.296 176.541 176.094 0.252 0.000 1.028 42 V CA -0.740 61.726 62.300 0.277 0.000 0.851 42 V CB 0.936 32.939 31.823 0.300 0.000 1.000 42 V HN 0.392 nan 8.190 nan 0.000 0.456 43 L N 6.159 127.486 121.223 0.172 0.000 2.326 43 L HA 0.610 4.934 4.340 -0.028 0.000 0.278 43 L C -0.208 176.688 176.870 0.042 0.000 1.092 43 L CA 0.010 54.896 54.840 0.077 0.000 0.810 43 L CB 1.195 43.279 42.059 0.042 0.000 1.153 43 L HN 0.576 nan 8.230 nan 0.000 0.439 44 M N 4.787 124.404 119.600 0.028 0.000 2.446 44 M HA 0.466 4.929 4.480 -0.028 0.000 0.294 44 M C -0.759 175.611 176.300 0.117 0.000 1.158 44 M CA -0.550 54.804 55.300 0.090 0.000 0.899 44 M CB 2.600 35.267 32.600 0.111 0.000 1.687 44 M HN 0.678 nan 8.290 nan 0.000 0.455 45 N N 2.176 121.040 118.700 0.272 0.000 3.116 45 N HA 0.371 5.095 4.740 -0.028 0.000 0.244 45 N C -0.158 175.576 175.510 0.374 0.000 1.485 45 N CA -0.731 52.499 53.050 0.299 0.000 0.884 45 N CB 1.006 39.562 38.487 0.115 0.000 1.415 45 N HN 0.719 nan 8.380 nan 0.000 0.524 46 M N 0.209 120.028 119.600 0.364 0.000 2.144 46 M HA -0.050 4.413 4.480 -0.028 0.000 0.260 46 M C 1.211 177.640 176.300 0.215 0.000 1.067 46 M CA 2.444 57.825 55.300 0.134 0.000 1.095 46 M CB -1.040 31.683 32.600 0.204 0.000 1.365 46 M HN 0.952 nan 8.290 nan 0.000 0.406 47 G N -0.748 108.121 108.800 0.116 0.000 2.631 47 G HA2 0.139 4.082 3.960 -0.028 0.000 0.504 47 G HA3 0.139 4.082 3.960 -0.028 0.000 0.504 47 G C -0.459 174.353 174.900 -0.146 0.000 1.306 47 G CA -0.690 44.222 45.100 -0.313 0.000 0.897 47 G HN 0.787 nan 8.290 nan 0.000 0.520 48 G N -1.093 107.412 108.800 -0.492 0.000 2.667 48 G HA2 0.767 4.710 3.960 -0.028 0.000 0.294 48 G HA3 0.767 4.710 3.960 -0.028 0.000 0.294 48 G C -3.420 171.014 174.900 -0.777 0.000 1.467 48 G CA -0.331 44.301 45.100 -0.779 0.000 0.852 48 G HN 0.651 nan 8.290 nan 0.000 0.521 49 P HA 0.216 nan 4.420 nan 0.000 0.269 49 P C 0.912 177.897 177.300 -0.526 0.000 1.252 49 P CA -0.051 62.683 63.100 -0.610 0.000 0.780 49 P CB 1.358 32.714 31.700 -0.574 0.000 0.829 50 S N 2.288 117.817 115.700 -0.285 0.000 2.382 50 S HA -0.094 4.359 4.470 -0.028 0.000 0.228 50 S C 0.792 175.281 174.600 -0.185 0.000 1.027 50 S CA 1.299 59.379 58.200 -0.200 0.000 0.991 50 S CB -0.153 62.998 63.200 -0.082 0.000 0.823 50 S HN 0.454 nan 8.310 nan 0.000 0.469 51 K N 0.405 120.712 120.400 -0.155 0.000 2.259 51 K HA 0.380 4.683 4.320 -0.028 0.000 0.249 51 K C 0.779 177.314 176.600 -0.108 0.000 0.942 51 K CA -0.407 55.819 56.287 -0.101 0.000 0.816 51 K CB 1.951 34.428 32.500 -0.038 0.000 1.155 51 K HN -0.189 nan 8.250 nan 0.000 0.428 52 V N 0.731 120.614 119.914 -0.052 0.000 2.613 52 V HA -0.210 3.893 4.120 -0.028 0.000 0.259 52 V C 0.787 176.908 176.094 0.045 0.000 1.099 52 V CA 1.741 64.049 62.300 0.013 0.000 1.115 52 V CB -0.518 31.337 31.823 0.053 0.000 0.686 52 V HN 0.697 nan 8.190 nan 0.000 0.481 53 E N -0.350 119.871 120.200 0.034 0.000 2.873 53 E HA 0.335 4.668 4.350 -0.028 0.000 0.232 53 E C 0.086 176.733 176.600 0.079 0.000 1.123 53 E CA 0.000 56.446 56.400 0.076 0.000 0.809 53 E CB 0.872 30.619 29.700 0.078 0.000 1.366 53 E HN 0.593 nan 8.360 nan 0.000 0.400 54 E N 0.543 120.794 120.200 0.085 0.000 2.671 54 E HA 0.056 4.389 4.350 -0.028 0.000 0.204 54 E C 0.773 177.472 176.600 0.165 0.000 0.940 54 E CA 0.185 56.647 56.400 0.104 0.000 1.328 54 E CB 0.684 30.401 29.700 0.028 0.000 1.214 54 E HN 0.186 nan 8.360 nan 0.000 0.624 55 T N 0.599 115.255 114.554 0.170 0.000 2.595 55 T HA -0.184 4.149 4.350 -0.028 0.000 0.264 55 T C 0.522 175.420 174.700 0.330 0.000 1.058 55 T CA 1.169 63.429 62.100 0.267 0.000 1.166 55 T CB -0.279 68.744 68.868 0.258 0.000 0.863 55 T HN 0.216 nan 8.240 nan 0.000 0.415 56 Y N 2.392 122.811 120.300 0.198 0.000 2.585 56 Y HA 0.241 4.774 4.550 -0.028 0.000 0.354 56 Y C 0.406 176.429 175.900 0.205 0.000 1.024 56 Y CA -0.106 58.107 58.100 0.189 0.000 1.321 56 Y CB -0.126 38.407 38.460 0.122 0.000 1.151 56 Y HN 0.216 nan 8.280 nan 0.000 0.525 57 D N 3.217 123.643 120.400 0.043 0.000 3.597 57 D HA -0.242 4.382 4.640 -0.028 0.000 0.491 57 D C 0.823 177.202 176.300 0.132 0.000 0.360 57 D CA 0.570 54.658 54.000 0.148 0.000 0.926 57 D CB -1.324 39.615 40.800 0.232 0.000 1.454 57 D HN 0.511 nan 8.370 nan 0.000 0.308 58 F N 2.993 122.969 119.950 0.043 0.000 2.060 58 F HA 0.112 4.623 4.527 -0.027 0.000 0.295 58 F C 2.304 178.089 175.800 -0.027 0.000 1.120 58 F CA 1.547 59.573 58.000 0.044 0.000 1.205 58 F CB -0.571 38.470 39.000 0.068 0.000 0.986 58 F HN -0.035 nan 8.300 nan 0.000 0.470 59 L N -0.675 120.535 121.223 -0.021 0.000 2.043 59 L HA -0.301 4.022 4.340 -0.028 0.000 0.212 59 L C 2.554 179.387 176.870 -0.062 0.000 1.075 59 L CA 2.131 56.909 54.840 -0.105 0.000 0.752 59 L CB -1.127 41.036 42.059 0.173 0.000 0.891 59 L HN 0.359 nan 8.230 nan 0.000 0.432 60 Y N 0.030 120.160 120.300 -0.282 0.000 2.145 60 Y HA -0.310 4.223 4.550 -0.028 0.000 0.286 60 Y C 2.951 178.721 175.900 -0.217 0.000 1.145 60 Y CA 1.036 58.978 58.100 -0.263 0.000 1.148 60 Y CB 0.108 38.311 38.460 -0.428 0.000 0.981 60 Y HN 0.196 nan 8.280 nan 0.000 0.507 61 Q N 0.250 119.858 119.800 -0.321 0.000 2.096 61 Q HA -0.215 4.108 4.340 -0.028 0.000 0.204 61 Q C 2.273 177.873 176.000 -0.666 0.000 0.982 61 Q CA 1.329 56.889 55.803 -0.405 0.000 0.850 61 Q CB -0.517 28.124 28.738 -0.162 0.000 0.901 61 Q HN 0.477 nan 8.270 nan 0.000 0.422 62 L N 0.085 120.719 121.223 -0.982 0.000 1.955 62 L HA -0.161 4.162 4.340 -0.028 0.000 0.213 62 L C 2.037 178.356 176.870 -0.918 0.000 1.072 62 L CA 1.898 55.830 54.840 -1.513 0.000 0.755 62 L CB -1.444 39.783 42.059 -1.388 0.000 0.888 62 L HN 0.179 nan 8.230 nan 0.000 0.432 63 F N 0.088 119.813 119.950 -0.376 0.000 2.604 63 F HA -0.013 4.498 4.527 -0.028 0.000 0.298 63 F C 2.328 178.059 175.800 -0.115 0.000 1.131 63 F CA 0.628 58.526 58.000 -0.169 0.000 1.457 63 F CB -0.479 38.493 39.000 -0.048 0.000 1.095 63 F HN 0.243 nan 8.300 nan 0.000 0.574 64 A N -1.233 121.560 122.820 -0.046 0.000 2.208 64 A HA -0.056 4.248 4.320 -0.028 0.000 0.209 64 A C 0.495 178.032 177.584 -0.079 0.000 1.161 64 A CA 0.314 52.315 52.037 -0.061 0.000 0.782 64 A CB -0.354 18.487 19.000 -0.266 0.000 0.816 64 A HN 0.129 nan 8.150 nan 0.000 0.477 65 D N -0.230 120.092 120.400 -0.130 0.000 2.380 65 D HA 0.144 4.768 4.640 -0.028 0.000 0.230 65 D C 0.759 177.050 176.300 -0.015 0.000 1.154 65 D CA -0.281 53.688 54.000 -0.051 0.000 0.859 65 D CB 0.432 41.234 40.800 0.004 0.000 1.045 65 D HN 0.205 nan 8.370 nan 0.000 0.495 66 N N 2.933 121.640 118.700 0.011 0.000 2.381 66 N HA -0.136 4.588 4.740 -0.028 0.000 0.182 66 N C 0.622 176.147 175.510 0.026 0.000 1.025 66 N CA 0.848 53.909 53.050 0.019 0.000 0.888 66 N CB 0.266 38.763 38.487 0.016 0.000 0.965 66 N HN 0.299 nan 8.380 nan 0.000 0.438 67 D N -0.172 120.257 120.400 0.048 0.000 2.348 67 D HA -0.082 4.541 4.640 -0.028 0.000 0.216 67 D C 1.574 177.902 176.300 0.046 0.000 0.970 67 D CA 0.199 54.250 54.000 0.085 0.000 0.889 67 D CB 0.116 40.967 40.800 0.084 0.000 0.912 67 D HN 0.293 nan 8.370 nan 0.000 0.524 68 L N -0.046 121.184 121.223 0.011 0.000 2.208 68 L HA 0.244 4.567 4.340 -0.028 0.000 0.196 68 L C 0.329 177.163 176.870 -0.059 0.000 1.130 68 L CA 0.890 55.712 54.840 -0.030 0.000 0.791 68 L CB -0.125 41.918 42.059 -0.026 0.000 0.969 68 L HN -0.189 nan 8.230 nan 0.000 0.468 69 I N 1.625 122.172 120.570 -0.037 0.000 2.389 69 I HA 0.226 4.379 4.170 -0.028 0.000 0.288 69 I C -2.220 173.892 176.117 -0.009 0.000 0.999 69 I CA -1.843 59.437 61.300 -0.033 0.000 1.129 69 I CB 1.673 39.716 38.000 0.071 0.000 1.288 69 I HN 0.122 nan 8.210 nan 0.000 0.444 70 P HA 0.231 nan 4.420 nan 0.000 0.263 70 P C 0.445 177.747 177.300 0.002 0.000 1.601 70 P CA 0.276 63.359 63.100 -0.028 0.000 1.161 70 P CB 0.157 31.819 31.700 -0.064 0.000 1.730 71 I N -0.288 120.307 120.570 0.042 0.000 2.556 71 I HA 0.014 4.168 4.170 -0.028 0.000 0.251 71 I C 0.825 176.982 176.117 0.066 0.000 1.105 71 I CA 0.971 62.312 61.300 0.067 0.000 1.436 71 I CB 0.246 38.311 38.000 0.108 0.000 1.139 71 I HN 0.194 nan 8.210 nan 0.000 0.438 72 S N -0.249 115.493 115.700 0.070 0.000 2.614 72 S HA 0.521 4.974 4.470 -0.028 0.000 0.259 72 S C 0.363 174.981 174.600 0.030 0.000 1.118 72 S CA -0.247 58.002 58.200 0.082 0.000 1.065 72 S CB 1.337 64.638 63.200 0.169 0.000 1.121 72 S HN 0.233 nan 8.310 nan 0.000 0.458 73 A N 4.713 127.528 122.820 -0.008 0.000 2.024 73 A HA -0.015 4.288 4.320 -0.028 0.000 0.220 73 A C 1.804 179.317 177.584 -0.117 0.000 1.164 73 A CA 1.337 53.346 52.037 -0.046 0.000 0.643 73 A CB -0.197 18.775 19.000 -0.046 0.000 0.806 73 A HN 0.786 nan 8.150 nan 0.000 0.451 74 K N -2.556 117.714 120.400 -0.217 0.000 2.334 74 K HA 0.137 4.441 4.320 -0.028 0.000 0.195 74 K C -0.284 175.842 176.600 -0.790 0.000 1.045 74 K CA 0.607 56.562 56.287 -0.555 0.000 1.004 74 K CB 0.316 32.337 32.500 -0.798 0.000 0.837 74 K HN 0.628 nan 8.250 nan 0.000 0.510 75 Y N -0.101 120.219 120.300 0.033 0.000 2.712 75 Y HA 0.169 4.702 4.550 -0.028 0.000 0.250 75 Y C 1.439 177.374 175.900 0.058 0.000 1.101 75 Y CA -0.651 57.476 58.100 0.046 0.000 1.118 75 Y CB 0.341 38.830 38.460 0.049 0.000 1.203 75 Y HN -0.098 nan 8.280 nan 0.000 0.587 76 Q N 1.654 121.529 119.800 0.126 0.000 2.045 76 Q HA -0.223 4.100 4.340 -0.028 0.000 0.206 76 Q C 2.211 178.297 176.000 0.143 0.000 0.991 76 Q CA 2.228 58.103 55.803 0.119 0.000 0.851 76 Q CB 0.109 28.887 28.738 0.067 0.000 0.911 76 Q HN 0.399 nan 8.270 nan 0.000 0.418 77 K N -1.117 119.357 120.400 0.123 0.000 2.032 77 K HA -0.150 4.153 4.320 -0.028 0.000 0.209 77 K C 2.122 178.851 176.600 0.215 0.000 1.048 77 K CA 1.793 58.178 56.287 0.162 0.000 0.927 77 K CB -0.263 32.301 32.500 0.107 0.000 0.712 77 K HN 0.308 nan 8.250 nan 0.000 0.441 78 T N 1.670 116.328 114.554 0.173 0.000 2.684 78 T HA -0.133 4.200 4.350 -0.028 0.000 0.267 78 T C 1.823 176.593 174.700 0.117 0.000 1.036 78 T CA 1.373 63.546 62.100 0.122 0.000 1.148 78 T CB -0.128 68.843 68.868 0.172 0.000 0.863 78 T HN 0.193 nan 8.240 nan 0.000 0.436 79 I N 1.130 121.814 120.570 0.190 0.000 2.394 79 I HA -0.155 3.998 4.170 -0.028 0.000 0.251 79 I C 2.888 179.099 176.117 0.158 0.000 1.136 79 I CA 0.854 62.277 61.300 0.205 0.000 1.425 79 I CB -0.526 37.570 38.000 0.161 0.000 1.079 79 I HN 0.206 nan 8.210 nan 0.000 0.425 80 A N 2.105 125.029 122.820 0.172 0.000 1.883 80 A HA -0.252 4.051 4.320 -0.028 0.000 0.217 80 A C 2.341 179.990 177.584 0.108 0.000 1.186 80 A CA 2.127 54.298 52.037 0.224 0.000 0.624 80 A CB -0.595 18.630 19.000 0.375 0.000 0.822 80 A HN 0.547 nan 8.150 nan 0.000 0.444 81 K N -1.806 118.508 120.400 -0.144 0.000 2.283 81 K HA -0.126 4.178 4.320 -0.028 0.000 0.202 81 K C 1.712 178.182 176.600 -0.217 0.000 1.048 81 K CA 1.481 57.429 56.287 -0.563 0.000 0.948 81 K CB -0.456 31.516 32.500 -0.881 0.000 0.742 81 K HN 0.595 nan 8.250 nan 0.000 0.458 82 Y N 1.415 121.686 120.300 -0.050 0.000 2.184 82 Y HA -0.027 4.506 4.550 -0.028 0.000 0.290 82 Y C 2.320 178.225 175.900 0.008 0.000 1.129 82 Y CA 0.719 58.808 58.100 -0.018 0.000 1.144 82 Y CB 0.027 38.461 38.460 -0.044 0.000 0.995 82 Y HN -0.093 nan 8.280 nan 0.000 0.513 83 I N -0.394 120.236 120.570 0.101 0.000 2.286 83 I HA -0.328 3.826 4.170 -0.028 0.000 0.248 83 I C 2.564 178.669 176.117 -0.019 0.000 1.115 83 I CA 1.040 62.304 61.300 -0.060 0.000 1.392 83 I CB -0.522 37.182 38.000 -0.493 0.000 1.065 83 I HN 0.208 nan 8.210 nan 0.000 0.418 84 A N 0.802 123.637 122.820 0.025 0.000 1.877 84 A HA -0.252 4.051 4.320 -0.028 0.000 0.216 84 A C 2.311 180.062 177.584 0.278 0.000 1.186 84 A CA 1.852 53.939 52.037 0.084 0.000 0.620 84 A CB -0.459 18.430 19.000 -0.184 0.000 0.822 84 A HN 0.250 nan 8.150 nan 0.000 0.443 85 K N -1.583 119.053 120.400 0.393 0.000 2.211 85 K HA -0.072 4.231 4.320 -0.028 0.000 0.203 85 K C 1.507 178.271 176.600 0.273 0.000 1.050 85 K CA 1.290 57.801 56.287 0.373 0.000 0.945 85 K CB -0.311 32.335 32.500 0.244 0.000 0.732 85 K HN 0.462 nan 8.250 nan 0.000 0.451 86 F N 0.527 120.537 119.950 0.099 0.000 2.219 86 F HA 0.077 4.588 4.527 -0.027 0.000 0.294 86 F C 1.737 177.563 175.800 0.042 0.000 1.086 86 F CA 1.063 59.090 58.000 0.046 0.000 1.330 86 F CB 0.128 39.129 39.000 0.002 0.000 1.047 86 F HN -0.141 nan 8.300 nan 0.000 0.495 87 R N -0.355 120.027 120.500 -0.196 0.000 2.246 87 R HA 0.004 4.327 4.340 -0.028 0.000 0.199 87 R C 1.935 178.185 176.300 -0.084 0.000 0.984 87 R CA 0.979 56.912 56.100 -0.279 0.000 1.015 87 R CB -0.415 29.828 30.300 -0.094 0.000 0.930 87 R HN 0.256 nan 8.270 nan 0.000 0.475 88 T N 1.468 116.054 114.554 0.053 0.000 2.665 88 T HA -0.126 4.207 4.350 -0.028 0.000 0.268 88 T C -1.139 173.591 174.700 0.050 0.000 1.035 88 T CA 1.485 63.660 62.100 0.124 0.000 1.151 88 T CB -0.833 68.179 68.868 0.240 0.000 0.862 88 T HN 0.214 nan 8.240 nan 0.000 0.438 89 P HA -0.111 nan 4.420 nan 0.000 0.213 89 P C 1.544 178.817 177.300 -0.044 0.000 1.170 89 P CA 1.236 64.325 63.100 -0.018 0.000 0.902 89 P CB -0.028 31.650 31.700 -0.036 0.000 0.789 90 K N -0.440 119.900 120.400 -0.099 0.000 2.032 90 K HA -0.149 4.155 4.320 -0.028 0.000 0.209 90 K C 1.946 178.471 176.600 -0.124 0.000 1.048 90 K CA 1.527 57.744 56.287 -0.115 0.000 0.927 90 K CB -0.479 31.924 32.500 -0.161 0.000 0.712 90 K HN -0.069 nan 8.250 nan 0.000 0.441 91 I N 1.655 122.163 120.570 -0.104 0.000 2.179 91 I HA -0.212 3.941 4.170 -0.028 0.000 0.242 91 I C 2.268 178.341 176.117 -0.073 0.000 1.088 91 I CA 1.450 62.675 61.300 -0.125 0.000 1.357 91 I CB -1.176 36.820 38.000 -0.007 0.000 1.051 91 I HN 0.356 nan 8.210 nan 0.000 0.409 92 E N 0.841 121.065 120.200 0.040 0.000 2.085 92 E HA -0.272 4.061 4.350 -0.028 0.000 0.194 92 E C 2.229 178.867 176.600 0.064 0.000 0.994 92 E CA 1.353 57.817 56.400 0.106 0.000 0.801 92 E CB 0.006 29.762 29.700 0.095 0.000 0.743 92 E HN 0.302 nan 8.360 nan 0.000 0.453 93 K N 0.211 120.614 120.400 0.005 0.000 2.211 93 K HA -0.172 4.131 4.320 -0.028 0.000 0.203 93 K C 2.026 178.623 176.600 -0.005 0.000 1.050 93 K CA 1.079 57.369 56.287 0.006 0.000 0.945 93 K CB 0.132 32.627 32.500 -0.008 0.000 0.732 93 K HN 0.161 nan 8.250 nan 0.000 0.451 94 Q N -0.855 118.875 119.800 -0.117 0.000 2.049 94 Q HA -0.136 4.188 4.340 -0.028 0.000 0.198 94 Q C 1.678 177.631 176.000 -0.078 0.000 0.971 94 Q CA 1.456 57.123 55.803 -0.226 0.000 0.833 94 Q CB -0.090 28.250 28.738 -0.664 0.000 0.896 94 Q HN 0.433 nan 8.270 nan 0.000 0.434 95 Y N 0.107 120.399 120.300 -0.013 0.000 2.483 95 Y HA -0.191 4.341 4.550 -0.029 0.000 0.291 95 Y C 2.329 178.245 175.900 0.028 0.000 1.143 95 Y CA 0.594 58.697 58.100 0.006 0.000 1.289 95 Y CB 0.210 38.658 38.460 -0.019 0.000 0.983 95 Y HN 0.022 nan 8.280 nan 0.000 0.556 96 R N -0.035 120.562 120.500 0.163 0.000 2.100 96 R HA -0.058 4.266 4.340 -0.028 0.000 0.220 96 R C 1.663 178.021 176.300 0.097 0.000 1.091 96 R CA 0.898 57.064 56.100 0.111 0.000 0.986 96 R CB -0.005 30.342 30.300 0.079 0.000 0.888 96 R HN 0.313 nan 8.270 nan 0.000 0.444 97 E N 0.492 120.759 120.200 0.111 0.000 2.516 97 E HA -0.071 4.262 4.350 -0.028 0.000 0.199 97 E C 0.597 177.250 176.600 0.088 0.000 1.069 97 E CA 0.622 57.080 56.400 0.097 0.000 0.876 97 E CB 0.175 29.954 29.700 0.131 0.000 0.843 97 E HN 0.478 nan 8.360 nan 0.000 0.530 98 I N -4.896 115.749 120.570 0.125 0.000 3.326 98 I HA 0.504 4.658 4.170 -0.028 0.000 0.336 98 I C 0.798 176.981 176.117 0.111 0.000 1.543 98 I CA -0.205 61.164 61.300 0.115 0.000 1.013 98 I CB 0.689 38.783 38.000 0.157 0.000 1.468 98 I HN 0.048 nan 8.210 nan 0.000 0.515 99 G N 1.318 110.169 108.800 0.084 0.000 2.284 99 G HA2 -0.123 3.820 3.960 -0.028 0.000 0.216 99 G HA3 -0.123 3.820 3.960 -0.028 0.000 0.216 99 G C 1.003 175.939 174.900 0.060 0.000 1.009 99 G CA -0.282 44.856 45.100 0.064 0.000 0.625 99 G HN 1.650 nan 8.290 nan 0.000 0.501 100 G N -0.805 108.050 108.800 0.090 0.000 2.181 100 G HA2 0.569 4.513 3.960 -0.028 0.000 0.152 100 G HA3 0.569 4.513 3.960 -0.028 0.000 0.152 100 G C 1.173 176.082 174.900 0.016 0.000 1.026 100 G CA 0.745 45.886 45.100 0.069 0.000 0.699 100 G HN 2.721 nan 8.290 nan 0.000 0.497 101 G N -1.571 107.237 108.800 0.014 0.000 2.328 101 G HA2 0.579 4.522 3.960 -0.028 0.000 0.299 101 G HA3 0.579 4.522 3.960 -0.028 0.000 0.299 101 G C -0.656 174.116 174.900 -0.214 0.000 1.435 101 G CA 0.514 45.481 45.100 -0.223 0.000 0.865 101 G HN 1.459 nan 8.290 nan 0.000 0.601 102 S N 0.580 116.005 115.700 -0.458 0.000 2.513 102 S HA 0.639 5.092 4.470 -0.028 0.000 0.276 102 S C -0.819 173.748 174.600 -0.054 0.000 1.254 102 S CA -1.103 56.983 58.200 -0.191 0.000 1.053 102 S CB 1.394 64.386 63.200 -0.347 0.000 0.958 102 S HN 0.474 nan 8.310 nan 0.000 0.491 103 P HA 0.106 nan 4.420 nan 0.000 0.249 103 P C 1.472 178.891 177.300 0.198 0.000 1.229 103 P CA 0.196 63.370 63.100 0.124 0.000 0.788 103 P CB 0.058 31.909 31.700 0.251 0.000 1.072 104 I N 0.794 121.469 120.570 0.176 0.000 2.091 104 I HA -0.318 3.835 4.170 -0.028 0.000 0.240 104 I C 2.897 179.127 176.117 0.188 0.000 1.046 104 I CA 1.834 63.245 61.300 0.184 0.000 1.306 104 I CB -0.491 37.494 38.000 -0.024 0.000 1.018 104 I HN -0.024 nan 8.210 nan 0.000 0.404 105 R N 1.178 121.728 120.500 0.083 0.000 2.091 105 R HA -0.216 4.108 4.340 -0.028 0.000 0.238 105 R C 2.284 178.721 176.300 0.227 0.000 1.136 105 R CA 1.717 57.987 56.100 0.282 0.000 0.959 105 R CB -0.036 30.402 30.300 0.230 0.000 0.856 105 R HN 0.348 nan 8.270 nan 0.000 0.437 106 K N -0.729 119.723 120.400 0.086 0.000 2.001 106 K HA -0.170 4.133 4.320 -0.028 0.000 0.208 106 K C 1.976 178.611 176.600 0.057 0.000 1.048 106 K CA 1.909 58.180 56.287 -0.027 0.000 0.932 106 K CB -0.325 32.029 32.500 -0.242 0.000 0.715 106 K HN 0.285 nan 8.250 nan 0.000 0.437 107 W N 1.371 122.750 121.300 0.132 0.000 2.338 107 W HA -0.172 4.470 4.660 -0.029 0.000 0.304 107 W C 2.583 179.222 176.519 0.200 0.000 1.212 107 W CA 0.681 58.122 57.345 0.160 0.000 1.264 107 W CB -0.192 29.334 29.460 0.110 0.000 1.142 107 W HN 0.034 nan 8.180 nan 0.000 0.512 108 S N 0.081 116.036 115.700 0.425 0.000 2.368 108 S HA -0.197 4.256 4.470 -0.028 0.000 0.225 108 S C 1.418 176.166 174.600 0.247 0.000 1.030 108 S CA 1.533 59.928 58.200 0.325 0.000 0.999 108 S CB -0.319 63.132 63.200 0.418 0.000 0.844 108 S HN 0.340 nan 8.310 nan 0.000 0.459 109 E N -0.295 120.046 120.200 0.236 0.000 2.072 109 E HA -0.147 4.186 4.350 -0.028 0.000 0.191 109 E C 1.832 178.525 176.600 0.155 0.000 0.985 109 E CA 1.075 57.565 56.400 0.151 0.000 0.801 109 E CB -0.220 29.553 29.700 0.121 0.000 0.750 109 E HN 0.589 nan 8.360 nan 0.000 0.452 110 Y N 2.011 122.373 120.300 0.104 0.000 2.097 110 Y HA -0.307 4.228 4.550 -0.026 0.000 0.282 110 Y C 2.148 178.123 175.900 0.125 0.000 1.152 110 Y CA 2.051 60.216 58.100 0.108 0.000 1.136 110 Y CB -0.252 38.305 38.460 0.162 0.000 0.975 110 Y HN 0.002 nan 8.280 nan 0.000 0.498 111 Q N -0.024 119.872 119.800 0.161 0.000 2.061 111 Q HA -0.227 4.097 4.340 -0.028 0.000 0.204 111 Q C 2.544 178.509 176.000 -0.060 0.000 0.984 111 Q CA 1.730 57.544 55.803 0.018 0.000 0.846 111 Q CB -0.551 28.282 28.738 0.157 0.000 0.902 111 Q HN 0.612 nan 8.270 nan 0.000 0.421 112 A N 1.097 123.925 122.820 0.013 0.000 1.873 112 A HA -0.269 4.035 4.320 -0.028 0.000 0.218 112 A C 2.383 179.929 177.584 -0.064 0.000 1.193 112 A CA 2.372 54.411 52.037 0.005 0.000 0.629 112 A CB -1.380 17.642 19.000 0.037 0.000 0.826 112 A HN 0.581 nan 8.150 nan 0.000 0.447 113 T N -2.717 111.782 114.554 -0.093 0.000 2.821 113 T HA -0.112 4.222 4.350 -0.028 0.000 0.267 113 T C 1.602 176.204 174.700 -0.164 0.000 1.046 113 T CA 1.526 63.555 62.100 -0.117 0.000 1.139 113 T CB -0.322 68.487 68.868 -0.098 0.000 0.871 113 T HN 0.389 nan 8.240 nan 0.000 0.454 114 E N 0.905 120.944 120.200 -0.267 0.000 2.110 114 E HA -0.026 4.308 4.350 -0.028 0.000 0.193 114 E C 2.444 178.919 176.600 -0.208 0.000 0.988 114 E CA 0.792 57.015 56.400 -0.295 0.000 0.804 114 E CB -0.555 28.847 29.700 -0.497 0.000 0.745 114 E HN 0.480 nan 8.360 nan 0.000 0.458 115 V N 0.343 120.144 119.914 -0.189 0.000 2.453 115 V HA -0.228 3.875 4.120 -0.028 0.000 0.247 115 V C 2.458 178.438 176.094 -0.189 0.000 1.048 115 V CA 1.280 63.468 62.300 -0.187 0.000 1.049 115 V CB -0.423 31.301 31.823 -0.165 0.000 0.672 115 V HN 0.295 nan 8.190 nan 0.000 0.457 116 C N -0.323 118.890 119.300 -0.145 0.000 2.457 116 C HA -0.091 4.352 4.460 -0.028 0.000 0.278 116 C C 2.736 177.666 174.990 -0.100 0.000 1.309 116 C CA 0.626 59.575 59.018 -0.115 0.000 1.735 116 C CB -0.848 26.869 27.740 -0.039 0.000 1.992 116 C HN 0.520 nan 8.230 nan 0.000 0.493 117 K N 0.712 121.054 120.400 -0.097 0.000 2.103 117 K HA -0.121 4.182 4.320 -0.028 0.000 0.207 117 K C 1.698 178.246 176.600 -0.087 0.000 1.048 117 K CA 1.360 57.602 56.287 -0.075 0.000 0.930 117 K CB -0.243 32.210 32.500 -0.078 0.000 0.716 117 K HN 0.535 nan 8.250 nan 0.000 0.444 118 I N 1.081 121.576 120.570 -0.125 0.000 2.202 118 I HA -0.271 3.882 4.170 -0.028 0.000 0.242 118 I C 2.134 178.150 176.117 -0.168 0.000 1.091 118 I CA 1.117 62.337 61.300 -0.133 0.000 1.368 118 I CB -0.261 37.649 38.000 -0.150 0.000 1.058 118 I HN 0.106 nan 8.210 nan 0.000 0.410 119 L N 0.228 121.287 121.223 -0.274 0.000 2.191 119 L HA -0.224 4.100 4.340 -0.028 0.000 0.212 119 L C 2.039 178.756 176.870 -0.255 0.000 1.103 119 L CA 1.012 55.578 54.840 -0.456 0.000 0.769 119 L CB -0.754 40.701 42.059 -1.007 0.000 0.908 119 L HN 0.277 nan 8.230 nan 0.000 0.438 120 D N 0.279 120.655 120.400 -0.041 0.000 2.144 120 D HA -0.188 4.435 4.640 -0.028 0.000 0.199 120 D C 2.181 178.503 176.300 0.037 0.000 0.984 120 D CA 1.313 55.387 54.000 0.123 0.000 0.834 120 D CB 0.110 40.956 40.800 0.077 0.000 0.955 120 D HN 0.241 nan 8.370 nan 0.000 0.465 121 K N -0.590 119.799 120.400 -0.018 0.000 2.284 121 K HA 0.014 4.317 4.320 -0.028 0.000 0.198 121 K C 1.871 178.450 176.600 -0.034 0.000 1.048 121 K CA 0.585 56.858 56.287 -0.024 0.000 0.987 121 K CB 0.298 32.779 32.500 -0.033 0.000 0.800 121 K HN -0.103 nan 8.250 nan 0.000 0.486 122 T N -0.907 113.610 114.554 -0.061 0.000 3.009 122 T HA 0.043 4.376 4.350 -0.028 0.000 0.258 122 T C 0.316 174.983 174.700 -0.055 0.000 1.063 122 T CA 0.510 62.568 62.100 -0.070 0.000 1.139 122 T CB 0.138 68.942 68.868 -0.106 0.000 0.890 122 T HN 0.196 nan 8.240 nan 0.000 0.471 123 C N 2.700 121.978 119.300 -0.037 0.000 3.276 123 C HA 0.422 4.866 4.460 -0.028 0.000 0.226 123 C C -1.715 173.332 174.990 0.095 0.000 1.502 123 C CA -1.165 57.863 59.018 0.017 0.000 1.488 123 C CB 0.340 28.086 27.740 0.010 0.000 2.014 123 C HN 0.386 nan 8.230 nan 0.000 0.492 124 P HA -0.161 nan 4.420 nan 0.000 0.226 124 P C 1.610 178.915 177.300 0.009 0.000 1.146 124 P CA 1.215 64.333 63.100 0.030 0.000 0.773 124 P CB 0.042 31.744 31.700 0.004 0.000 0.772 125 E N -0.642 119.564 120.200 0.010 0.000 2.338 125 E HA -0.091 4.242 4.350 -0.028 0.000 0.197 125 E C 0.356 176.942 176.600 -0.024 0.000 1.007 125 E CA 1.308 57.702 56.400 -0.011 0.000 0.849 125 E CB -0.979 28.713 29.700 -0.013 0.000 0.774 125 E HN 0.259 nan 8.360 nan 0.000 0.506 126 T N -1.439 113.108 114.554 -0.011 0.000 3.313 126 T HA 0.666 5.000 4.350 -0.028 0.000 0.263 126 T C 0.631 175.149 174.700 -0.304 0.000 0.983 126 T CA -0.078 61.963 62.100 -0.099 0.000 0.963 126 T CB 0.386 69.265 68.868 0.020 0.000 1.141 126 T HN 0.399 nan 8.240 nan 0.000 0.526 127 A N 2.460 125.170 122.820 -0.184 0.000 5.835 127 A HA -0.119 4.185 4.320 -0.028 0.000 0.405 127 A C -2.258 175.144 177.584 -0.304 0.000 1.759 127 A CA -0.044 51.882 52.037 -0.186 0.000 1.132 127 A CB -2.171 16.738 19.000 -0.152 0.000 1.382 127 A HN 0.516 nan 8.150 nan 0.000 0.498 128 P HA 0.411 nan 4.420 nan 0.000 0.271 128 P C -0.846 176.251 177.300 -0.338 0.000 1.216 128 P CA 0.535 63.519 63.100 -0.193 0.000 0.776 128 P CB 0.258 31.896 31.700 -0.104 0.000 0.881 129 H N 1.060 120.096 119.070 -0.055 0.000 2.581 129 H HA 0.326 4.866 4.556 -0.027 0.000 0.308 129 H C 0.096 175.382 175.328 -0.070 0.000 1.040 129 H CA -0.439 55.576 56.048 -0.055 0.000 1.231 129 H CB 0.810 30.532 29.762 -0.066 0.000 1.396 129 H HN 0.147 nan 8.280 nan 0.000 0.467 130 K N 5.405 125.810 120.400 0.009 0.000 2.248 130 K HA 0.218 4.521 4.320 -0.028 0.000 0.281 130 K C -2.542 173.918 176.600 -0.234 0.000 1.054 130 K CA -2.170 54.037 56.287 -0.133 0.000 0.903 130 K CB 0.842 33.245 32.500 -0.162 0.000 1.077 130 K HN 0.424 nan 8.250 nan 0.000 0.474 131 P HA 0.034 nan 4.420 nan 0.000 0.276 131 P C -1.354 175.687 177.300 -0.431 0.000 1.235 131 P CA 0.191 63.162 63.100 -0.215 0.000 0.772 131 P CB 0.448 32.063 31.700 -0.142 0.000 0.871 132 Y N 0.668 120.972 120.300 0.006 0.000 2.581 132 Y HA 0.528 5.061 4.550 -0.028 0.000 0.345 132 Y C -0.044 175.840 175.900 -0.026 0.000 1.036 132 Y CA -1.037 57.059 58.100 -0.008 0.000 1.042 132 Y CB 2.400 40.861 38.460 0.000 0.000 1.289 132 Y HN 0.052 nan 8.280 nan 0.000 0.471 133 V N 1.658 121.623 119.914 0.084 0.000 2.686 133 V HA 0.848 4.952 4.120 -0.028 0.000 0.306 133 V C -1.166 174.736 176.094 -0.320 0.000 1.065 133 V CA -0.735 61.474 62.300 -0.152 0.000 0.894 133 V CB 1.749 33.430 31.823 -0.237 0.000 1.004 133 V HN 0.814 nan 8.190 nan 0.000 0.424 134 A N 5.286 127.876 122.820 -0.383 0.000 2.385 134 A HA 0.864 5.168 4.320 -0.028 0.000 0.290 134 A C -1.127 176.293 177.584 -0.274 0.000 1.094 134 A CA -0.351 51.504 52.037 -0.303 0.000 0.729 134 A CB 0.715 19.682 19.000 -0.055 0.000 1.194 134 A HN 0.628 nan 8.150 nan 0.000 0.442 135 F N 1.189 121.190 119.950 0.084 0.000 2.422 135 F HA 0.508 5.019 4.527 -0.027 0.000 0.333 135 F C 1.506 177.303 175.800 -0.004 0.000 1.095 135 F CA -0.982 57.056 58.000 0.063 0.000 1.038 135 F CB 1.718 40.786 39.000 0.114 0.000 1.156 135 F HN 0.736 nan 8.300 nan 0.000 0.483 136 R N 1.376 121.914 120.500 0.062 0.000 2.092 136 R HA -0.075 4.248 4.340 -0.028 0.000 0.231 136 R C 0.801 176.939 176.300 -0.271 0.000 1.119 136 R CA 1.928 57.854 56.100 -0.289 0.000 0.970 136 R CB -0.361 29.489 30.300 -0.751 0.000 0.864 136 R HN 0.819 nan 8.270 nan 0.000 0.440 137 Y N -2.028 118.372 120.300 0.168 0.000 2.585 137 Y HA 0.502 5.035 4.550 -0.028 0.000 0.272 137 Y C 1.036 177.119 175.900 0.305 0.000 1.119 137 Y CA -0.449 57.704 58.100 0.088 0.000 1.255 137 Y CB 0.036 38.367 38.460 -0.216 0.000 1.284 137 Y HN 0.075 nan 8.280 nan 0.000 0.499 138 A N 1.163 124.325 122.820 0.570 0.000 2.262 138 A HA 0.193 4.496 4.320 -0.028 0.000 0.273 138 A C 1.040 178.858 177.584 0.391 0.000 1.202 138 A CA -0.238 52.061 52.037 0.437 0.000 0.811 138 A CB 0.220 19.247 19.000 0.045 0.000 1.159 138 A HN 0.213 nan 8.150 nan 0.000 0.505 139 K N -0.026 120.559 120.400 0.309 0.000 2.471 139 K HA -0.118 4.186 4.320 -0.028 0.000 0.225 139 K C -1.867 174.917 176.600 0.307 0.000 0.720 139 K CA 1.715 58.173 56.287 0.285 0.000 0.918 139 K CB -1.525 31.109 32.500 0.224 0.000 0.405 139 K HN 0.483 nan 8.250 nan 0.000 0.961 140 P HA -0.122 nan 4.420 nan 0.000 0.198 140 P C -0.796 176.558 177.300 0.089 0.000 0.910 140 P CA 0.703 63.871 63.100 0.114 0.000 1.202 140 P CB -0.320 31.361 31.700 -0.033 0.000 1.231 141 L N 1.669 122.963 121.223 0.118 0.000 2.439 141 L HA 0.125 4.448 4.340 -0.028 0.000 0.261 141 L C 1.987 178.898 176.870 0.068 0.000 1.153 141 L CA -0.300 54.603 54.840 0.106 0.000 0.808 141 L CB 0.067 42.190 42.059 0.107 0.000 1.126 141 L HN 0.183 nan 8.230 nan 0.000 0.460 142 T N 0.633 115.222 114.554 0.059 0.000 2.737 142 T HA -0.256 4.077 4.350 -0.028 0.000 0.269 142 T C 1.751 176.521 174.700 0.116 0.000 1.040 142 T CA 1.684 63.825 62.100 0.069 0.000 1.142 142 T CB -0.136 68.758 68.868 0.044 0.000 0.861 142 T HN 0.759 nan 8.240 nan 0.000 0.456 143 A N 1.242 124.111 122.820 0.082 0.000 1.855 143 A HA -0.122 4.181 4.320 -0.028 0.000 0.215 143 A C 2.251 179.895 177.584 0.101 0.000 1.191 143 A CA 1.838 53.918 52.037 0.072 0.000 0.613 143 A CB -0.669 18.349 19.000 0.031 0.000 0.829 143 A HN 0.595 nan 8.150 nan 0.000 0.442 144 E N -0.773 119.480 120.200 0.089 0.000 2.023 144 E HA -0.188 4.145 4.350 -0.028 0.000 0.196 144 E C 2.047 178.711 176.600 0.108 0.000 1.003 144 E CA 1.874 58.328 56.400 0.090 0.000 0.809 144 E CB -0.237 29.513 29.700 0.083 0.000 0.755 144 E HN 0.530 nan 8.360 nan 0.000 0.449 145 T N -0.107 114.508 114.554 0.102 0.000 2.699 145 T HA -0.219 4.115 4.350 -0.028 0.000 0.268 145 T C 1.494 176.244 174.700 0.083 0.000 1.036 145 T CA 1.543 63.697 62.100 0.090 0.000 1.147 145 T CB -0.525 68.377 68.868 0.057 0.000 0.862 145 T HN 0.353 nan 8.240 nan 0.000 0.446 146 Y N 1.660 121.977 120.300 0.029 0.000 2.242 146 Y HA -0.160 4.374 4.550 -0.027 0.000 0.291 146 Y C 2.353 178.267 175.900 0.024 0.000 1.137 146 Y CA 1.095 59.224 58.100 0.049 0.000 1.181 146 Y CB 0.024 38.526 38.460 0.070 0.000 0.989 146 Y HN 0.162 nan 8.280 nan 0.000 0.527 147 K N -0.328 120.220 120.400 0.247 0.000 2.009 147 K HA -0.260 4.044 4.320 -0.028 0.000 0.210 147 K C 2.128 178.804 176.600 0.126 0.000 1.049 147 K CA 1.610 57.992 56.287 0.158 0.000 0.929 147 K CB -0.286 32.275 32.500 0.101 0.000 0.714 147 K HN 0.243 nan 8.250 nan 0.000 0.440 148 Q N 0.685 120.550 119.800 0.109 0.000 2.014 148 Q HA -0.176 4.147 4.340 -0.028 0.000 0.207 148 Q C 2.206 178.252 176.000 0.078 0.000 0.993 148 Q CA 1.888 57.758 55.803 0.112 0.000 0.850 148 Q CB -0.315 28.526 28.738 0.172 0.000 0.916 148 Q HN 0.412 nan 8.270 nan 0.000 0.417 149 M N -0.048 119.516 119.600 -0.061 0.000 2.108 149 M HA -0.237 4.227 4.480 -0.028 0.000 0.257 149 M C 2.250 178.511 176.300 -0.065 0.000 1.071 149 M CA 1.419 56.584 55.300 -0.225 0.000 1.093 149 M CB -0.415 31.859 32.600 -0.543 0.000 1.345 149 M HN 0.147 nan 8.290 nan 0.000 0.403 150 L N -0.477 120.769 121.223 0.038 0.000 2.109 150 L HA -0.162 4.161 4.340 -0.028 0.000 0.207 150 L C 2.557 179.460 176.870 0.054 0.000 1.086 150 L CA 1.075 55.960 54.840 0.074 0.000 0.760 150 L CB -0.582 41.566 42.059 0.148 0.000 0.910 150 L HN 0.295 nan 8.230 nan 0.000 0.437 151 K N 0.066 120.504 120.400 0.062 0.000 2.148 151 K HA -0.171 4.132 4.320 -0.028 0.000 0.204 151 K C 1.070 177.700 176.600 0.050 0.000 1.050 151 K CA 1.420 57.740 56.287 0.055 0.000 0.942 151 K CB 0.128 32.666 32.500 0.063 0.000 0.724 151 K HN 0.220 nan 8.250 nan 0.000 0.446 152 D N -0.444 119.994 120.400 0.062 0.000 2.340 152 D HA 0.063 4.687 4.640 -0.028 0.000 0.220 152 D C 0.554 176.875 176.300 0.036 0.000 1.039 152 D CA 0.869 54.909 54.000 0.066 0.000 0.866 152 D CB 0.527 41.408 40.800 0.135 0.000 0.913 152 D HN 0.452 nan 8.370 nan 0.000 0.523 153 G N 1.330 110.142 108.800 0.019 0.000 2.225 153 G HA2 -0.243 3.701 3.960 -0.028 0.000 0.264 153 G HA3 -0.243 3.701 3.960 -0.028 0.000 0.264 153 G C 0.495 175.378 174.900 -0.028 0.000 1.060 153 G CA 0.362 45.461 45.100 -0.001 0.000 0.833 153 G HN 0.412 nan 8.290 nan 0.000 0.498 154 V N -1.976 117.904 119.914 -0.056 0.000 2.637 154 V HA 0.672 4.775 4.120 -0.028 0.000 0.296 154 V C 1.250 177.263 176.094 -0.135 0.000 1.046 154 V CA 0.633 62.864 62.300 -0.115 0.000 1.066 154 V CB 1.437 33.131 31.823 -0.215 0.000 0.968 154 V HN 0.587 nan 8.190 nan 0.000 0.483 155 K N 3.173 123.492 120.400 -0.136 0.000 2.306 155 K HA 0.310 4.613 4.320 -0.028 0.000 0.200 155 K C 0.625 177.127 176.600 -0.164 0.000 1.083 155 K CA -0.135 56.081 56.287 -0.118 0.000 0.959 155 K CB 0.549 33.001 32.500 -0.080 0.000 0.994 155 K HN 0.600 nan 8.250 nan 0.000 0.492 156 K N 1.037 121.323 120.400 -0.190 0.000 2.345 156 K HA 0.561 4.864 4.320 -0.028 0.000 0.255 156 K C -1.717 174.700 176.600 -0.305 0.000 0.934 156 K CA -0.592 55.573 56.287 -0.204 0.000 0.801 156 K CB 2.113 34.540 32.500 -0.121 0.000 1.137 156 K HN 0.270 nan 8.250 nan 0.000 0.424 157 A N 2.543 125.101 122.820 -0.436 0.000 2.515 157 A HA 0.717 5.021 4.320 -0.028 0.000 0.296 157 A C -1.526 175.933 177.584 -0.208 0.000 1.094 157 A CA -0.696 50.998 52.037 -0.572 0.000 0.718 157 A CB 1.874 19.975 19.000 -1.498 0.000 1.307 157 A HN 0.383 nan 8.150 nan 0.000 0.408 158 V N 0.701 120.603 119.914 -0.021 0.000 2.525 158 V HA 0.640 4.744 4.120 -0.028 0.000 0.299 158 V C 0.326 176.644 176.094 0.373 0.000 1.034 158 V CA -0.389 62.041 62.300 0.216 0.000 0.863 158 V CB 1.414 33.298 31.823 0.101 0.000 0.999 158 V HN 1.377 nan 8.190 nan 0.000 0.423 159 A N 5.076 128.218 122.820 0.537 0.000 2.350 159 A HA 0.635 4.939 4.320 -0.028 0.000 0.293 159 A C -0.712 177.087 177.584 0.359 0.000 1.231 159 A CA -0.058 52.271 52.037 0.486 0.000 0.883 159 A CB -0.223 19.041 19.000 0.440 0.000 1.133 159 A HN 0.737 nan 8.150 nan 0.000 0.533 160 F N 4.154 124.181 119.950 0.128 0.000 2.291 160 F HA 0.389 4.899 4.527 -0.028 0.000 0.368 160 F C 0.623 176.503 175.800 0.133 0.000 1.085 160 F CA -1.187 56.844 58.000 0.052 0.000 1.165 160 F CB 0.649 39.632 39.000 -0.029 0.000 1.429 160 F HN 0.439 nan 8.300 nan 0.000 0.503 161 S N 4.185 120.015 115.700 0.215 0.000 2.525 161 S HA 0.020 4.474 4.470 -0.028 0.000 0.285 161 S C 1.062 175.638 174.600 -0.041 0.000 1.283 161 S CA -0.061 58.224 58.200 0.142 0.000 1.072 161 S CB 0.439 63.831 63.200 0.320 0.000 0.867 161 S HN 0.802 nan 8.310 nan 0.000 0.492 162 Q N 3.137 122.817 119.800 -0.200 0.000 2.444 162 Q HA 0.040 4.364 4.340 -0.028 0.000 0.206 162 Q C -0.808 175.038 176.000 -0.256 0.000 0.948 162 Q CA 0.503 56.147 55.803 -0.266 0.000 0.946 162 Q CB 0.134 28.660 28.738 -0.353 0.000 1.027 162 Q HN 0.766 nan 8.270 nan 0.000 0.513 163 Y N -0.048 120.303 120.300 0.084 0.000 2.367 163 Y HA 0.162 4.696 4.550 -0.028 0.000 0.342 163 Y C -1.643 174.083 175.900 -0.290 0.000 0.979 163 Y CA -2.588 55.517 58.100 0.008 0.000 1.161 163 Y CB 1.070 39.590 38.460 0.099 0.000 1.155 163 Y HN 0.025 nan 8.280 nan 0.000 0.503 164 P HA -0.137 nan 4.420 nan 0.000 0.218 164 P C -0.363 176.472 177.300 -0.775 0.000 1.149 164 P CA 1.519 63.738 63.100 -1.468 0.000 0.817 164 P CB 0.277 31.033 31.700 -1.573 0.000 0.785 165 H N -1.135 117.937 119.070 0.003 0.000 2.517 165 H HA 0.198 4.736 4.556 -0.029 0.000 0.317 165 H C -0.361 175.157 175.328 0.316 0.000 1.080 165 H CA -1.052 55.103 56.048 0.179 0.000 1.301 165 H CB 0.434 30.293 29.762 0.163 0.000 1.425 165 H HN 0.011 nan 8.280 nan 0.000 0.471 166 F N 2.277 122.403 119.950 0.294 0.000 2.443 166 F HA 0.258 4.769 4.527 -0.027 0.000 0.353 166 F C 0.286 176.241 175.800 0.259 0.000 1.101 166 F CA 0.193 58.340 58.000 0.244 0.000 1.226 166 F CB 0.935 40.052 39.000 0.195 0.000 1.140 166 F HN 0.392 nan 8.300 nan 0.000 0.557 167 S N 4.693 119.955 115.700 -0.729 0.000 2.536 167 S HA 0.203 4.657 4.470 -0.028 0.000 0.271 167 S C 0.088 174.238 174.600 -0.750 0.000 1.134 167 S CA -0.649 57.302 58.200 -0.415 0.000 0.897 167 S CB 0.748 63.685 63.200 -0.439 0.000 1.094 167 S HN 0.739 nan 8.310 nan 0.000 0.473 168 Y N 3.579 123.685 120.300 -0.323 0.000 2.274 168 Y HA -0.049 4.484 4.550 -0.028 0.000 0.290 168 Y C 2.389 178.100 175.900 -0.315 0.000 1.145 168 Y CA 2.418 60.361 58.100 -0.261 0.000 1.203 168 Y CB -0.145 38.238 38.460 -0.129 0.000 0.984 168 Y HN 0.695 nan 8.280 nan 0.000 0.533 169 S N -0.941 114.654 115.700 -0.176 0.000 2.399 169 S HA -0.189 4.265 4.470 -0.028 0.000 0.231 169 S C 1.830 176.238 174.600 -0.320 0.000 1.022 169 S CA 1.760 59.835 58.200 -0.209 0.000 0.983 169 S CB -0.527 62.536 63.200 -0.227 0.000 0.803 169 S HN 0.763 nan 8.310 nan 0.000 0.480 170 T N -1.167 113.096 114.554 -0.484 0.000 3.401 170 T HA 0.056 4.390 4.350 -0.028 0.000 0.225 170 T C 1.889 176.353 174.700 -0.392 0.000 0.961 170 T CA 1.032 62.821 62.100 -0.520 0.000 1.429 170 T CB -1.209 67.106 68.868 -0.922 0.000 1.213 170 T HN 0.152 nan 8.240 nan 0.000 0.440 171 T N 1.681 115.961 114.554 -0.458 0.000 2.720 171 T HA 0.026 4.359 4.350 -0.028 0.000 0.268 171 T C 2.196 176.767 174.700 -0.216 0.000 1.037 171 T CA 1.540 63.488 62.100 -0.255 0.000 1.144 171 T CB -1.176 67.517 68.868 -0.292 0.000 0.864 171 T HN 0.618 nan 8.240 nan 0.000 0.444 172 G N 0.695 109.181 108.800 -0.523 0.000 2.433 172 G HA2 -0.231 3.712 3.960 -0.028 0.000 0.216 172 G HA3 -0.231 3.712 3.960 -0.028 0.000 0.216 172 G C 1.856 176.450 174.900 -0.510 0.000 1.186 172 G CA 1.242 45.960 45.100 -0.637 0.000 0.779 172 G HN 0.530 nan 8.290 nan 0.000 0.543 173 S N 0.657 116.092 115.700 -0.441 0.000 2.359 173 S HA -0.215 4.238 4.470 -0.028 0.000 0.224 173 S C 2.663 177.198 174.600 -0.109 0.000 1.035 173 S CA 2.257 60.326 58.200 -0.217 0.000 1.018 173 S CB -0.663 62.451 63.200 -0.143 0.000 0.876 173 S HN 0.518 nan 8.310 nan 0.000 0.448 174 S N 0.649 116.286 115.700 -0.105 0.000 2.382 174 S HA -0.023 4.431 4.470 -0.028 0.000 0.228 174 S C 1.862 176.481 174.600 0.032 0.000 1.027 174 S CA 1.338 59.517 58.200 -0.035 0.000 0.991 174 S CB -0.664 62.539 63.200 0.005 0.000 0.823 174 S HN 0.649 nan 8.310 nan 0.000 0.469 175 I N 1.551 122.176 120.570 0.091 0.000 2.439 175 I HA -0.097 4.057 4.170 -0.028 0.000 0.251 175 I C 2.308 178.517 176.117 0.153 0.000 1.139 175 I CA 1.102 62.514 61.300 0.186 0.000 1.438 175 I CB -0.535 37.703 38.000 0.397 0.000 1.085 175 I HN 0.429 nan 8.210 nan 0.000 0.427 176 N N 0.235 119.024 118.700 0.148 0.000 2.244 176 N HA -0.182 4.542 4.740 -0.028 0.000 0.183 176 N C 1.823 177.414 175.510 0.135 0.000 1.016 176 N CA 0.565 53.724 53.050 0.181 0.000 0.866 176 N CB 0.130 38.702 38.487 0.140 0.000 0.980 176 N HN 0.211 nan 8.380 nan 0.000 0.430 177 E N 1.172 121.409 120.200 0.063 0.000 2.046 177 E HA -0.106 4.227 4.350 -0.028 0.000 0.190 177 E C 1.950 178.555 176.600 0.008 0.000 0.982 177 E CA 0.521 56.936 56.400 0.025 0.000 0.800 177 E CB -0.325 29.375 29.700 -0.000 0.000 0.756 177 E HN 0.207 nan 8.360 nan 0.000 0.449 178 L N 0.795 122.011 121.223 -0.011 0.000 2.043 178 L HA -0.162 4.162 4.340 -0.028 0.000 0.212 178 L C 2.196 179.043 176.870 -0.038 0.000 1.075 178 L CA 1.860 56.640 54.840 -0.100 0.000 0.752 178 L CB -0.823 41.092 42.059 -0.239 0.000 0.891 178 L HN 0.350 nan 8.230 nan 0.000 0.432 179 W N 0.386 121.554 121.300 -0.220 0.000 2.338 179 W HA -0.262 4.381 4.660 -0.028 0.000 0.304 179 W C 2.504 178.927 176.519 -0.160 0.000 1.212 179 W CA 1.214 58.431 57.345 -0.214 0.000 1.264 179 W CB -0.017 29.343 29.460 -0.166 0.000 1.142 179 W HN 0.127 nan 8.180 nan 0.000 0.512 180 R N -0.124 120.293 120.500 -0.138 0.000 2.096 180 R HA -0.218 4.105 4.340 -0.028 0.000 0.235 180 R C 2.221 178.347 176.300 -0.290 0.000 1.127 180 R CA 1.725 57.660 56.100 -0.273 0.000 0.968 180 R CB -0.529 29.693 30.300 -0.131 0.000 0.861 180 R HN 0.147 nan 8.270 nan 0.000 0.440 181 Q N 0.641 120.312 119.800 -0.216 0.000 2.046 181 Q HA -0.031 4.293 4.340 -0.028 0.000 0.200 181 Q C 1.970 177.682 176.000 -0.480 0.000 0.975 181 Q CA 1.332 56.963 55.803 -0.287 0.000 0.836 181 Q CB -0.147 28.509 28.738 -0.137 0.000 0.896 181 Q HN 0.324 nan 8.270 nan 0.000 0.428 182 I N 0.068 120.433 120.570 -0.342 0.000 2.194 182 I HA -0.358 3.796 4.170 -0.028 0.000 0.246 182 I C 1.970 177.871 176.117 -0.359 0.000 1.093 182 I CA 1.367 62.508 61.300 -0.265 0.000 1.355 182 I CB -0.183 37.813 38.000 -0.006 0.000 1.046 182 I HN 0.152 nan 8.210 nan 0.000 0.413 183 K N 0.591 120.682 120.400 -0.515 0.000 2.057 183 K HA -0.068 4.235 4.320 -0.028 0.000 0.206 183 K C 2.124 178.521 176.600 -0.338 0.000 1.050 183 K CA 1.513 57.497 56.287 -0.504 0.000 0.935 183 K CB -0.218 31.868 32.500 -0.690 0.000 0.715 183 K HN 0.322 nan 8.250 nan 0.000 0.439 184 A N -0.214 122.412 122.820 -0.322 0.000 1.903 184 A HA -0.016 4.287 4.320 -0.028 0.000 0.213 184 A C 1.765 179.212 177.584 -0.228 0.000 1.185 184 A CA 0.956 52.849 52.037 -0.239 0.000 0.628 184 A CB -0.160 18.716 19.000 -0.206 0.000 0.830 184 A HN 0.107 nan 8.150 nan 0.000 0.446 185 L N -0.720 120.310 121.223 -0.322 0.000 2.253 185 L HA 0.193 4.516 4.340 -0.028 0.000 0.205 185 L C 0.247 176.961 176.870 -0.260 0.000 1.078 185 L CA 1.291 55.938 54.840 -0.322 0.000 0.805 185 L CB -0.208 41.541 42.059 -0.517 0.000 0.963 185 L HN 0.283 nan 8.230 nan 0.000 0.459 186 D N -1.378 118.848 120.400 -0.290 0.000 2.634 186 D HA 0.110 4.733 4.640 -0.028 0.000 0.318 186 D C 1.280 177.547 176.300 -0.055 0.000 1.226 186 D CA 0.306 54.252 54.000 -0.090 0.000 0.899 186 D CB 0.696 41.534 40.800 0.063 0.000 1.025 186 D HN 0.126 nan 8.370 nan 0.000 0.501 187 S N 0.614 116.270 115.700 -0.073 0.000 2.402 187 S HA -0.118 4.336 4.470 -0.028 0.000 0.229 187 S C 1.246 175.841 174.600 -0.009 0.000 1.021 187 S CA 0.589 58.752 58.200 -0.062 0.000 0.974 187 S CB 0.055 63.214 63.200 -0.070 0.000 0.800 187 S HN 0.211 nan 8.310 nan 0.000 0.484 188 E N 1.205 121.413 120.200 0.012 0.000 2.512 188 E HA 0.089 4.422 4.350 -0.028 0.000 0.195 188 E C -0.103 176.538 176.600 0.069 0.000 1.083 188 E CA -0.061 56.360 56.400 0.035 0.000 0.873 188 E CB -0.373 29.346 29.700 0.031 0.000 0.897 188 E HN 0.329 nan 8.360 nan 0.000 0.514 189 R N 0.382 120.936 120.500 0.090 0.000 3.225 189 R HA -0.185 4.139 4.340 -0.028 0.000 0.245 189 R C 1.190 177.580 176.300 0.150 0.000 0.928 189 R CA 0.834 57.026 56.100 0.153 0.000 0.632 189 R CB -2.846 27.562 30.300 0.179 0.000 1.038 189 R HN 0.260 nan 8.270 nan 0.000 0.461 190 S N -0.131 115.652 115.700 0.138 0.000 2.345 190 S HA 0.013 4.467 4.470 -0.028 0.000 0.220 190 S C 1.162 175.815 174.600 0.089 0.000 1.031 190 S CA 0.584 58.846 58.200 0.103 0.000 0.996 190 S CB 0.242 63.500 63.200 0.097 0.000 0.882 190 S HN 0.459 nan 8.310 nan 0.000 0.445 191 I N 1.733 122.382 120.570 0.132 0.000 2.474 191 I HA 0.206 4.359 4.170 -0.028 0.000 0.287 191 I C 0.081 176.227 176.117 0.047 0.000 1.048 191 I CA -0.282 61.016 61.300 -0.004 0.000 1.383 191 I CB 1.464 39.380 38.000 -0.140 0.000 1.412 191 I HN 0.148 nan 8.210 nan 0.000 0.531 192 S N 6.088 121.744 115.700 -0.074 0.000 2.423 192 S HA 0.366 4.820 4.470 -0.028 0.000 0.317 192 S C -0.961 173.647 174.600 0.014 0.000 1.065 192 S CA -0.621 57.606 58.200 0.046 0.000 1.111 192 S CB 0.069 63.279 63.200 0.015 0.000 0.968 192 S HN 0.381 nan 8.310 nan 0.000 0.474 193 W N 3.061 124.471 121.300 0.183 0.000 2.375 193 W HA 0.608 5.251 4.660 -0.029 0.000 0.336 193 W C 0.480 177.260 176.519 0.435 0.000 1.160 193 W CA -0.388 57.121 57.345 0.273 0.000 1.266 193 W CB 1.290 30.923 29.460 0.289 0.000 1.195 193 W HN 0.651 nan 8.180 nan 0.000 0.599 194 S N 0.603 116.727 115.700 0.708 0.000 2.564 194 S HA 0.761 5.214 4.470 -0.028 0.000 0.274 194 S C -1.707 173.115 174.600 0.369 0.000 1.124 194 S CA -1.021 57.474 58.200 0.492 0.000 0.869 194 S CB 1.749 65.196 63.200 0.411 0.000 1.105 194 S HN 0.540 nan 8.310 nan 0.000 0.472 195 V N 2.718 122.621 119.914 -0.018 0.000 2.656 195 V HA 0.617 4.721 4.120 -0.028 0.000 0.307 195 V C -1.283 174.742 176.094 -0.114 0.000 1.051 195 V CA -1.158 61.097 62.300 -0.075 0.000 0.893 195 V CB 1.515 33.145 31.823 -0.323 0.000 0.999 195 V HN 0.979 nan 8.190 nan 0.000 0.426 196 I N 6.988 127.500 120.570 -0.096 0.000 2.307 196 I HA 0.351 4.505 4.170 -0.028 0.000 0.287 196 I C 0.787 177.053 176.117 0.248 0.000 1.054 196 I CA -0.250 61.022 61.300 -0.047 0.000 1.218 196 I CB 1.097 39.017 38.000 -0.133 0.000 1.398 196 I HN 0.783 nan 8.210 nan 0.000 0.475 197 D N 7.119 127.678 120.400 0.264 0.000 2.350 197 D HA 0.009 4.633 4.640 -0.028 0.000 0.213 197 D C 0.505 177.108 176.300 0.506 0.000 1.031 197 D CA 0.030 54.269 54.000 0.397 0.000 0.861 197 D CB 0.657 41.648 40.800 0.318 0.000 0.926 197 D HN 0.582 nan 8.370 nan 0.000 0.520 198 R N -0.984 119.819 120.500 0.504 0.000 2.753 198 R HA 0.307 4.631 4.340 -0.028 0.000 0.272 198 R C -1.807 174.859 176.300 0.610 0.000 1.034 198 R CA -1.011 55.370 56.100 0.469 0.000 0.869 198 R CB 0.096 30.600 30.300 0.340 0.000 1.264 198 R HN 0.140 nan 8.270 nan 0.000 0.481 199 W N -0.420 120.951 121.300 0.118 0.000 0.818 199 W HA 0.285 4.927 4.660 -0.030 0.000 0.322 199 W C -2.908 173.639 176.519 0.047 0.000 0.895 199 W CA -1.732 55.670 57.345 0.096 0.000 1.174 199 W CB -0.645 28.892 29.460 0.129 0.000 1.212 199 W HN 0.448 nan 8.180 nan 0.000 0.497 200 P HA -0.146 nan 4.420 nan 0.000 0.217 200 P C 1.465 178.811 177.300 0.078 0.000 1.148 200 P CA 3.206 66.282 63.100 -0.040 0.000 0.828 200 P CB 0.074 31.835 31.700 0.101 0.000 0.783 201 T N -4.776 109.864 114.554 0.144 0.000 3.374 201 T HA 0.137 4.470 4.350 -0.028 0.000 0.267 201 T C 0.180 174.993 174.700 0.188 0.000 0.996 201 T CA -0.805 61.385 62.100 0.150 0.000 0.977 201 T CB -1.158 67.779 68.868 0.117 0.000 1.149 201 T HN -0.036 nan 8.240 nan 0.000 0.517 202 N N 1.686 120.553 118.700 0.280 0.000 2.492 202 N HA -0.019 4.704 4.740 -0.028 0.000 0.262 202 N C 0.979 176.624 175.510 0.224 0.000 1.202 202 N CA 0.054 53.272 53.050 0.280 0.000 0.926 202 N CB 0.877 39.627 38.487 0.438 0.000 1.078 202 N HN 0.396 nan 8.380 nan 0.000 0.454 203 E N 3.267 123.557 120.200 0.150 0.000 2.048 203 E HA -0.220 4.114 4.350 -0.028 0.000 0.202 203 E C 1.719 178.405 176.600 0.143 0.000 1.021 203 E CA 1.901 58.373 56.400 0.121 0.000 0.825 203 E CB -0.571 29.174 29.700 0.076 0.000 0.756 203 E HN 0.875 nan 8.360 nan 0.000 0.454 204 G N 1.690 110.575 108.800 0.142 0.000 2.469 204 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.219 204 G HA3 -0.272 3.671 3.960 -0.028 0.000 0.219 204 G C 1.634 176.695 174.900 0.267 0.000 1.150 204 G CA 0.967 46.164 45.100 0.163 0.000 0.763 204 G HN 0.166 nan 8.290 nan 0.000 0.561 205 L N 0.585 122.034 121.223 0.375 0.000 1.989 205 L HA -0.049 4.275 4.340 -0.028 0.000 0.211 205 L C 2.626 179.724 176.870 0.380 0.000 1.071 205 L CA 1.495 56.618 54.840 0.471 0.000 0.749 205 L CB -0.309 42.080 42.059 0.549 0.000 0.890 205 L HN 0.110 nan 8.230 nan 0.000 0.431 206 I N -0.132 120.609 120.570 0.285 0.000 2.226 206 I HA -0.280 3.873 4.170 -0.028 0.000 0.245 206 I C 2.515 178.742 176.117 0.183 0.000 1.100 206 I CA 1.514 62.944 61.300 0.217 0.000 1.374 206 I CB -1.286 36.793 38.000 0.131 0.000 1.057 206 I HN 0.435 nan 8.210 nan 0.000 0.413 207 K N 1.111 121.599 120.400 0.147 0.000 2.057 207 K HA -0.118 4.185 4.320 -0.028 0.000 0.206 207 K C 2.207 178.865 176.600 0.097 0.000 1.050 207 K CA 1.430 57.779 56.287 0.102 0.000 0.935 207 K CB 0.018 32.568 32.500 0.082 0.000 0.715 207 K HN 0.224 nan 8.250 nan 0.000 0.439 208 A N 0.388 123.271 122.820 0.105 0.000 1.898 208 A HA -0.105 4.199 4.320 -0.028 0.000 0.216 208 A C 1.964 179.528 177.584 -0.034 0.000 1.181 208 A CA 1.176 53.223 52.037 0.017 0.000 0.620 208 A CB -0.808 18.186 19.000 -0.010 0.000 0.819 208 A HN 0.392 nan 8.150 nan 0.000 0.442 209 F N 0.664 120.620 119.950 0.010 0.000 2.234 209 F HA -0.154 4.355 4.527 -0.031 0.000 0.299 209 F C 2.752 178.546 175.800 -0.009 0.000 1.087 209 F CA 1.503 59.497 58.000 -0.009 0.000 1.340 209 F CB 0.082 39.095 39.000 0.022 0.000 1.031 209 F HN 0.175 nan 8.300 nan 0.000 0.500 210 S N -0.461 115.352 115.700 0.189 0.000 2.387 210 S HA -0.151 4.302 4.470 -0.028 0.000 0.226 210 S C 1.746 176.376 174.600 0.051 0.000 1.026 210 S CA 1.055 59.308 58.200 0.089 0.000 0.972 210 S CB -0.276 62.952 63.200 0.046 0.000 0.814 210 S HN 0.415 nan 8.310 nan 0.000 0.477 211 E N 1.487 121.713 120.200 0.043 0.000 2.051 211 E HA -0.118 4.216 4.350 -0.028 0.000 0.192 211 E C 1.848 178.457 176.600 0.014 0.000 0.991 211 E CA 1.126 57.539 56.400 0.022 0.000 0.799 211 E CB -0.195 29.514 29.700 0.016 0.000 0.748 211 E HN 0.345 nan 8.360 nan 0.000 0.449 212 N N 0.706 119.409 118.700 0.003 0.000 2.120 212 N HA -0.131 4.593 4.740 -0.028 0.000 0.188 212 N C 1.770 177.292 175.510 0.020 0.000 1.024 212 N CA 0.917 53.962 53.050 -0.008 0.000 0.852 212 N CB -0.122 38.330 38.487 -0.058 0.000 1.003 212 N HN 0.138 nan 8.380 nan 0.000 0.424 213 I N 0.127 120.721 120.570 0.041 0.000 2.179 213 I HA -0.264 3.889 4.170 -0.028 0.000 0.242 213 I C 1.792 177.921 176.117 0.020 0.000 1.088 213 I CA 1.124 62.436 61.300 0.021 0.000 1.357 213 I CB -0.537 37.462 38.000 -0.002 0.000 1.051 213 I HN 0.170 nan 8.210 nan 0.000 0.409 214 T N 1.460 116.025 114.554 0.018 0.000 2.708 214 T HA -0.205 4.129 4.350 -0.028 0.000 0.266 214 T C 1.795 176.515 174.700 0.033 0.000 1.037 214 T CA 1.833 63.945 62.100 0.020 0.000 1.146 214 T CB -0.278 68.598 68.868 0.013 0.000 0.865 214 T HN 0.489 nan 8.240 nan 0.000 0.435 215 K N 1.064 121.481 120.400 0.028 0.000 2.148 215 K HA -0.005 4.298 4.320 -0.028 0.000 0.204 215 K C 2.196 178.820 176.600 0.040 0.000 1.050 215 K CA 1.147 57.451 56.287 0.028 0.000 0.942 215 K CB -0.111 32.399 32.500 0.016 0.000 0.724 215 K HN 0.061 nan 8.250 nan 0.000 0.446 216 K N 1.600 122.029 120.400 0.048 0.000 2.148 216 K HA 0.055 4.359 4.320 -0.028 0.000 0.204 216 K C 1.849 178.535 176.600 0.143 0.000 1.050 216 K CA 0.903 57.230 56.287 0.066 0.000 0.942 216 K CB -0.199 32.344 32.500 0.072 0.000 0.724 216 K HN 0.210 nan 8.250 nan 0.000 0.446 217 L N 0.635 121.956 121.223 0.164 0.000 2.275 217 L HA -0.139 4.185 4.340 -0.028 0.000 0.215 217 L C 2.108 179.117 176.870 0.232 0.000 1.119 217 L CA 0.817 55.811 54.840 0.257 0.000 0.790 217 L CB -0.252 41.871 42.059 0.108 0.000 0.919 217 L HN 0.293 nan 8.230 nan 0.000 0.443 218 Q N -0.087 119.787 119.800 0.123 0.000 2.291 218 Q HA -0.203 4.120 4.340 -0.028 0.000 0.205 218 Q C 1.644 177.684 176.000 0.067 0.000 0.970 218 Q CA 1.070 56.922 55.803 0.083 0.000 0.876 218 Q CB -0.001 28.765 28.738 0.046 0.000 0.935 218 Q HN 0.623 nan 8.270 nan 0.000 0.455 219 E N -0.335 119.884 120.200 0.033 0.000 2.347 219 E HA -0.030 4.303 4.350 -0.028 0.000 0.196 219 E C -0.190 176.339 176.600 -0.120 0.000 1.008 219 E CA 0.083 56.435 56.400 -0.079 0.000 0.852 219 E CB 0.150 29.744 29.700 -0.176 0.000 0.783 219 E HN 0.138 nan 8.360 nan 0.000 0.505 220 F N 0.868 120.829 119.950 0.019 0.000 2.371 220 F HA 0.234 4.771 4.527 0.016 0.000 0.329 220 F C -1.953 173.857 175.800 0.017 0.000 1.107 220 F CA -2.888 55.126 58.000 0.022 0.000 1.137 220 F CB 0.346 39.358 39.000 0.020 0.000 1.214 220 F HN -0.257 nan 8.300 nan 0.000 0.536 221 P HA -0.020 nan 4.420 nan 0.000 0.267 221 P C 0.425 177.789 177.300 0.106 0.000 1.205 221 P CA -0.049 63.124 63.100 0.122 0.000 0.765 221 P CB 0.700 32.461 31.700 0.101 0.000 0.828 222 Q N 5.468 125.312 119.800 0.073 0.000 2.118 222 Q HA -0.203 4.120 4.340 -0.028 0.000 0.211 222 Q C -0.929 175.094 176.000 0.039 0.000 0.998 222 Q CA 2.692 58.526 55.803 0.053 0.000 0.872 222 Q CB -1.993 26.767 28.738 0.038 0.000 0.925 222 Q HN 0.388 nan 8.270 nan 0.000 0.414 223 P HA -0.033 nan 4.420 nan 0.000 0.234 223 P C 0.876 178.187 177.300 0.017 0.000 1.167 223 P CA 0.690 63.804 63.100 0.024 0.000 0.763 223 P CB 0.146 31.861 31.700 0.024 0.000 0.835 224 V N -1.761 118.167 119.914 0.024 0.000 3.562 224 V HA 0.137 4.240 4.120 -0.028 0.000 0.270 224 V C 2.320 178.384 176.094 -0.050 0.000 1.418 224 V CA 0.006 62.305 62.300 -0.002 0.000 1.033 224 V CB -0.281 31.560 31.823 0.031 0.000 0.820 224 V HN -0.064 nan 8.190 nan 0.000 0.441 225 R N 0.982 121.473 120.500 -0.015 0.000 2.113 225 R HA -0.237 4.087 4.340 -0.028 0.000 0.244 225 R C 1.648 177.894 176.300 -0.090 0.000 1.142 225 R CA 2.426 58.501 56.100 -0.042 0.000 0.953 225 R CB -0.134 30.182 30.300 0.027 0.000 0.860 225 R HN 0.455 nan 8.270 nan 0.000 0.438 226 D N -0.292 120.076 120.400 -0.053 0.000 2.348 226 D HA -0.086 4.538 4.640 -0.028 0.000 0.216 226 D C 1.162 177.422 176.300 -0.067 0.000 0.970 226 D CA 1.027 54.999 54.000 -0.047 0.000 0.889 226 D CB 0.155 40.944 40.800 -0.019 0.000 0.912 226 D HN 0.389 nan 8.370 nan 0.000 0.524 227 K N -0.012 120.330 120.400 -0.096 0.000 2.334 227 K HA 0.107 4.411 4.320 -0.028 0.000 0.195 227 K C 0.611 177.110 176.600 -0.168 0.000 1.045 227 K CA -0.091 56.134 56.287 -0.104 0.000 1.004 227 K CB 0.892 33.343 32.500 -0.082 0.000 0.837 227 K HN -0.109 nan 8.250 nan 0.000 0.510 228 V N 2.744 122.489 119.914 -0.281 0.000 2.644 228 V HA -0.070 4.034 4.120 -0.028 0.000 0.305 228 V C 0.320 176.250 176.094 -0.273 0.000 1.053 228 V CA 0.150 62.200 62.300 -0.416 0.000 1.186 228 V CB 0.853 32.186 31.823 -0.816 0.000 0.895 228 V HN -0.049 nan 8.190 nan 0.000 0.490 229 V N 7.131 126.895 119.914 -0.251 0.000 2.432 229 V HA 0.235 4.338 4.120 -0.028 0.000 0.271 229 V C 0.230 176.174 176.094 -0.250 0.000 1.046 229 V CA -0.361 61.823 62.300 -0.193 0.000 0.945 229 V CB 1.146 32.860 31.823 -0.180 0.000 0.992 229 V HN 0.586 nan 8.190 nan 0.000 0.471 230 L N 6.830 127.951 121.223 -0.169 0.000 2.282 230 L HA 0.415 4.739 4.340 -0.028 0.000 0.287 230 L C -0.310 176.395 176.870 -0.275 0.000 1.075 230 L CA -0.126 54.546 54.840 -0.280 0.000 0.839 230 L CB 0.224 42.137 42.059 -0.242 0.000 1.219 230 L HN 0.437 nan 8.230 nan 0.000 0.434 231 L N 4.214 125.168 121.223 -0.447 0.000 2.268 231 L HA 0.336 4.660 4.340 -0.028 0.000 0.289 231 L C -0.419 176.263 176.870 -0.313 0.000 1.064 231 L CA -0.321 54.316 54.840 -0.339 0.000 0.824 231 L CB 0.308 42.045 42.059 -0.537 0.000 1.202 231 L HN 0.387 nan 8.230 nan 0.000 0.433 232 F N 1.801 121.633 119.950 -0.196 0.000 2.438 232 F HA 0.142 4.659 4.527 -0.016 0.000 0.360 232 F C 0.976 176.631 175.800 -0.242 0.000 1.118 232 F CA 0.150 58.024 58.000 -0.210 0.000 1.164 232 F CB 1.022 39.872 39.000 -0.250 0.000 1.131 232 F HN 0.326 nan 8.300 nan 0.000 0.527 233 S N 3.218 118.913 115.700 -0.009 0.000 2.420 233 S HA 0.803 5.256 4.470 -0.028 0.000 0.313 233 S C -0.268 174.343 174.600 0.018 0.000 1.079 233 S CA -0.515 57.681 58.200 -0.006 0.000 1.104 233 S CB 0.129 63.407 63.200 0.130 0.000 0.969 233 S HN 0.714 nan 8.310 nan 0.000 0.471 234 A N 4.045 126.827 122.820 -0.064 0.000 2.337 234 A HA 0.564 4.867 4.320 -0.028 0.000 0.331 234 A C -0.295 177.528 177.584 0.398 0.000 1.137 234 A CA -0.683 51.437 52.037 0.138 0.000 0.807 234 A CB 0.518 19.495 19.000 -0.038 0.000 1.250 234 A HN 0.922 nan 8.150 nan 0.000 0.468 235 H N 1.357 120.677 119.070 0.418 0.000 2.964 235 H HA 0.156 4.695 4.556 -0.028 0.000 0.328 235 H C 0.846 176.514 175.328 0.567 0.000 1.030 235 H CA 1.346 57.623 56.048 0.383 0.000 1.445 235 H CB 0.966 30.886 29.762 0.263 0.000 1.449 235 H HN 0.710 nan 8.280 nan 0.000 0.581 236 S N 3.500 119.454 115.700 0.423 0.000 2.633 236 S HA 0.391 4.845 4.470 -0.028 0.000 0.257 236 S C -0.135 174.851 174.600 0.644 0.000 1.265 236 S CA -0.669 57.858 58.200 0.546 0.000 0.980 236 S CB 0.374 63.812 63.200 0.397 0.000 1.017 236 S HN 0.593 nan 8.310 nan 0.000 0.577 237 L N 1.440 122.887 121.223 0.373 0.000 2.434 237 L HA 0.481 4.805 4.340 -0.028 0.000 0.260 237 L C -2.606 174.062 176.870 -0.337 0.000 0.983 237 L CA -2.422 52.442 54.840 0.041 0.000 0.820 237 L CB 2.618 44.631 42.059 -0.076 0.000 1.361 237 L HN 0.503 nan 8.230 nan 0.000 0.410 238 P HA 0.133 nan 4.420 nan 0.000 0.271 238 P C 0.578 177.547 177.300 -0.552 0.000 1.216 238 P CA -0.393 61.971 63.100 -1.226 0.000 0.771 238 P CB 0.538 31.551 31.700 -1.145 0.000 0.864 239 M N 1.321 120.677 119.600 -0.407 0.000 2.260 239 M HA -0.155 4.308 4.480 -0.028 0.000 0.261 239 M C 0.880 177.059 176.300 -0.201 0.000 1.066 239 M CA 1.710 56.870 55.300 -0.232 0.000 1.082 239 M CB -1.200 31.310 32.600 -0.151 0.000 1.388 239 M HN 0.396 nan 8.290 nan 0.000 0.419 240 D N 0.011 120.273 120.400 -0.230 0.000 2.117 240 D HA -0.097 4.527 4.640 -0.028 0.000 0.197 240 D C 2.219 178.419 176.300 -0.166 0.000 0.987 240 D CA 1.129 55.025 54.000 -0.174 0.000 0.829 240 D CB -0.091 40.606 40.800 -0.171 0.000 0.961 240 D HN 0.223 nan 8.370 nan 0.000 0.460 241 V N 0.538 120.330 119.914 -0.202 0.000 2.323 241 V HA -0.155 3.948 4.120 -0.028 0.000 0.244 241 V C 2.714 178.733 176.094 -0.125 0.000 1.041 241 V CA 0.750 62.952 62.300 -0.163 0.000 1.025 241 V CB -0.564 31.148 31.823 -0.185 0.000 0.656 241 V HN 0.019 nan 8.190 nan 0.000 0.451 242 V N 1.091 120.921 119.914 -0.140 0.000 2.282 242 V HA -0.283 3.820 4.120 -0.028 0.000 0.249 242 V C 2.167 178.213 176.094 -0.081 0.000 1.057 242 V CA 2.320 64.559 62.300 -0.102 0.000 1.032 242 V CB -0.869 30.871 31.823 -0.138 0.000 0.645 242 V HN 0.588 nan 8.190 nan 0.000 0.447 243 N N 0.232 118.876 118.700 -0.094 0.000 2.609 243 N HA -0.084 4.639 4.740 -0.028 0.000 0.190 243 N C 1.706 177.174 175.510 -0.069 0.000 1.157 243 N CA 1.330 54.335 53.050 -0.075 0.000 0.918 243 N CB -0.266 38.175 38.487 -0.077 0.000 0.978 243 N HN 0.772 nan 8.380 nan 0.000 0.448 244 T N -3.856 110.651 114.554 -0.078 0.000 3.100 244 T HA 0.230 4.564 4.350 -0.028 0.000 0.253 244 T C 1.236 175.902 174.700 -0.056 0.000 1.118 244 T CA 0.447 62.498 62.100 -0.083 0.000 1.058 244 T CB 0.107 68.902 68.868 -0.122 0.000 0.953 244 T HN 0.204 nan 8.240 nan 0.000 0.515 245 G N 1.369 110.147 108.800 -0.036 0.000 2.203 245 G HA2 -0.187 3.756 3.960 -0.028 0.000 0.231 245 G HA3 -0.187 3.756 3.960 -0.028 0.000 0.231 245 G C -0.386 174.528 174.900 0.024 0.000 1.058 245 G CA -0.182 44.913 45.100 -0.009 0.000 0.781 245 G HN 0.751 nan 8.290 nan 0.000 0.496 246 D N -0.430 119.989 120.400 0.032 0.000 2.423 246 D HA 0.550 5.174 4.640 -0.028 0.000 0.238 246 D C 1.619 178.013 176.300 0.158 0.000 1.142 246 D CA 0.948 55.010 54.000 0.103 0.000 0.884 246 D CB 0.650 41.498 40.800 0.080 0.000 1.199 246 D HN 0.510 nan 8.370 nan 0.000 0.438 247 A N 3.278 126.252 122.820 0.256 0.000 2.067 247 A HA -0.118 4.185 4.320 -0.028 0.000 0.217 247 A C 1.760 179.522 177.584 0.296 0.000 1.156 247 A CA 0.697 52.893 52.037 0.266 0.000 0.683 247 A CB -0.807 18.387 19.000 0.324 0.000 0.808 247 A HN 0.788 nan 8.150 nan 0.000 0.455 248 Y N 1.599 122.007 120.300 0.179 0.000 2.030 248 Y HA -0.190 4.342 4.550 -0.029 0.000 0.274 248 Y C -0.584 175.413 175.900 0.161 0.000 1.153 248 Y CA 2.661 60.859 58.100 0.162 0.000 1.115 248 Y CB -1.484 37.031 38.460 0.092 0.000 0.969 248 Y HN 0.258 nan 8.280 nan 0.000 0.488 249 P HA -0.310 nan 4.420 nan 0.000 0.216 249 P C 1.475 178.804 177.300 0.048 0.000 1.167 249 P CA 3.022 66.125 63.100 0.005 0.000 0.914 249 P CB -0.427 31.258 31.700 -0.025 0.000 0.793 250 A N -0.578 122.270 122.820 0.047 0.000 1.969 250 A HA -0.218 4.085 4.320 -0.028 0.000 0.218 250 A C 2.147 179.750 177.584 0.030 0.000 1.169 250 A CA 1.558 53.620 52.037 0.042 0.000 0.635 250 A CB -1.071 17.958 19.000 0.047 0.000 0.810 250 A HN 0.204 nan 8.150 nan 0.000 0.445 251 E N -0.334 119.897 120.200 0.052 0.000 2.106 251 E HA -0.095 4.239 4.350 -0.028 0.000 0.192 251 E C 1.992 178.628 176.600 0.060 0.000 0.984 251 E CA 1.126 57.597 56.400 0.119 0.000 0.806 251 E CB -0.194 29.650 29.700 0.240 0.000 0.750 251 E HN 0.424 nan 8.360 nan 0.000 0.458 252 V N 1.601 121.351 119.914 -0.273 0.000 2.295 252 V HA -0.282 3.821 4.120 -0.028 0.000 0.246 252 V C 2.427 178.332 176.094 -0.316 0.000 1.049 252 V CA 1.855 63.758 62.300 -0.662 0.000 1.024 252 V CB -0.790 30.597 31.823 -0.727 0.000 0.648 252 V HN 0.293 nan 8.190 nan 0.000 0.447 253 A N 0.063 122.779 122.820 -0.173 0.000 1.948 253 A HA -0.208 4.095 4.320 -0.028 0.000 0.220 253 A C 2.406 179.946 177.584 -0.073 0.000 1.177 253 A CA 2.359 54.330 52.037 -0.109 0.000 0.636 253 A CB -0.768 18.220 19.000 -0.020 0.000 0.815 253 A HN 0.609 nan 8.150 nan 0.000 0.449 254 A N -1.268 121.536 122.820 -0.026 0.000 1.930 254 A HA -0.044 4.260 4.320 -0.028 0.000 0.217 254 A C 2.302 179.900 177.584 0.023 0.000 1.175 254 A CA 2.187 54.237 52.037 0.022 0.000 0.627 254 A CB -1.143 17.890 19.000 0.054 0.000 0.815 254 A HN 0.437 nan 8.150 nan 0.000 0.443 255 T N -0.257 114.304 114.554 0.011 0.000 2.708 255 T HA -0.112 4.221 4.350 -0.028 0.000 0.266 255 T C 1.911 176.506 174.700 -0.175 0.000 1.037 255 T CA 1.528 63.624 62.100 -0.006 0.000 1.146 255 T CB -0.484 68.452 68.868 0.113 0.000 0.865 255 T HN 0.146 nan 8.240 nan 0.000 0.435 256 V N 0.527 120.237 119.914 -0.339 0.000 2.231 256 V HA -0.232 3.872 4.120 -0.028 0.000 0.248 256 V C 2.028 177.785 176.094 -0.562 0.000 1.054 256 V CA 1.931 63.799 62.300 -0.719 0.000 1.015 256 V CB -0.772 30.529 31.823 -0.871 0.000 0.638 256 V HN 0.479 nan 8.190 nan 0.000 0.444 257 Y N 1.265 121.322 120.300 -0.406 0.000 2.151 257 Y HA -0.319 4.216 4.550 -0.026 0.000 0.284 257 Y C 2.489 178.234 175.900 -0.257 0.000 1.166 257 Y CA 2.321 60.251 58.100 -0.283 0.000 1.163 257 Y CB -0.407 38.012 38.460 -0.068 0.000 0.974 257 Y HN 0.378 nan 8.280 nan 0.000 0.511 258 N N 0.009 118.684 118.700 -0.043 0.000 2.223 258 N HA -0.178 4.546 4.740 -0.028 0.000 0.185 258 N C 1.676 177.071 175.510 -0.192 0.000 1.016 258 N CA 1.649 54.661 53.050 -0.063 0.000 0.863 258 N CB -0.321 38.179 38.487 0.023 0.000 0.983 258 N HN 0.460 nan 8.380 nan 0.000 0.429 259 I N -0.252 120.175 120.570 -0.239 0.000 2.286 259 I HA -0.200 3.953 4.170 -0.028 0.000 0.245 259 I C 1.743 177.633 176.117 -0.378 0.000 1.104 259 I CA 0.668 61.843 61.300 -0.209 0.000 1.397 259 I CB -0.118 37.818 38.000 -0.107 0.000 1.072 259 I HN 0.239 nan 8.210 nan 0.000 0.417 260 M N -0.115 119.082 119.600 -0.672 0.000 2.279 260 M HA -0.196 4.268 4.480 -0.028 0.000 0.264 260 M C 2.192 177.671 176.300 -1.368 0.000 1.062 260 M CA 1.626 56.282 55.300 -1.073 0.000 1.099 260 M CB -1.116 30.533 32.600 -1.586 0.000 1.394 260 M HN 0.323 nan 8.290 nan 0.000 0.426 261 Q N -0.250 118.922 119.800 -1.046 0.000 2.046 261 Q HA -0.146 4.177 4.340 -0.028 0.000 0.200 261 Q C 2.196 177.995 176.000 -0.336 0.000 0.975 261 Q CA 1.130 56.564 55.803 -0.615 0.000 0.836 261 Q CB -0.102 28.484 28.738 -0.254 0.000 0.896 261 Q HN 0.445 nan 8.270 nan 0.000 0.428 262 K N 0.681 120.923 120.400 -0.265 0.000 2.057 262 K HA -0.097 4.206 4.320 -0.028 0.000 0.207 262 K C 1.772 178.283 176.600 -0.148 0.000 1.049 262 K CA 0.889 57.090 56.287 -0.143 0.000 0.931 262 K CB -0.032 32.414 32.500 -0.090 0.000 0.714 262 K HN 0.225 nan 8.250 nan 0.000 0.440 263 L N 0.776 121.864 121.223 -0.226 0.000 2.650 263 L HA 0.009 4.333 4.340 -0.028 0.000 0.235 263 L C 0.243 177.010 176.870 -0.171 0.000 1.149 263 L CA 0.327 55.061 54.840 -0.177 0.000 0.887 263 L CB -0.234 41.714 42.059 -0.184 0.000 1.021 263 L HN 0.160 nan 8.230 nan 0.000 0.441 264 K N -0.436 119.846 120.400 -0.196 0.000 3.069 264 K HA -0.247 4.056 4.320 -0.028 0.000 0.267 264 K C -0.120 176.528 176.600 0.080 0.000 1.082 264 K CA 0.358 56.624 56.287 -0.035 0.000 0.782 264 K CB -1.958 30.552 32.500 0.016 0.000 1.230 264 K HN 0.198 nan 8.250 nan 0.000 0.488 265 F N -1.283 118.611 119.950 -0.093 0.000 3.048 265 F HA -0.341 4.171 4.527 -0.024 0.000 0.269 265 F C 1.537 177.333 175.800 -0.007 0.000 0.960 265 F CA 1.506 59.474 58.000 -0.053 0.000 0.909 265 F CB -1.270 37.708 39.000 -0.035 0.000 0.837 265 F HN 0.232 nan 8.300 nan 0.000 0.768 266 K N -0.497 119.941 120.400 0.064 0.000 2.097 266 K HA -0.080 4.224 4.320 -0.028 0.000 0.205 266 K C 0.563 177.193 176.600 0.050 0.000 1.050 266 K CA 1.482 57.798 56.287 0.049 0.000 0.938 266 K CB 0.006 32.510 32.500 0.007 0.000 0.718 266 K HN 0.396 nan 8.250 nan 0.000 0.442 267 N N -0.114 118.617 118.700 0.051 0.000 2.432 267 N HA 0.263 4.987 4.740 -0.028 0.000 0.292 267 N C -2.809 172.779 175.510 0.130 0.000 1.193 267 N CA -1.727 51.349 53.050 0.044 0.000 0.878 267 N CB 1.403 39.880 38.487 -0.016 0.000 1.252 267 N HN -0.214 nan 8.380 nan 0.000 0.520 268 P HA 0.174 nan 4.420 nan 0.000 0.275 268 P C -1.397 175.988 177.300 0.142 0.000 1.227 268 P CA 0.037 63.185 63.100 0.081 0.000 0.781 268 P CB 0.242 31.935 31.700 -0.012 0.000 0.906 269 Y N 0.277 120.607 120.300 0.052 0.000 2.669 269 Y HA 0.917 5.450 4.550 -0.029 0.000 0.335 269 Y C -0.676 175.270 175.900 0.078 0.000 1.116 269 Y CA -1.547 56.614 58.100 0.101 0.000 1.081 269 Y CB 1.707 40.314 38.460 0.246 0.000 1.297 269 Y HN 0.186 nan 8.280 nan 0.000 0.484 270 R N 1.424 122.020 120.500 0.161 0.000 2.633 270 R HA 0.453 4.776 4.340 -0.028 0.000 0.255 270 R C -2.644 173.716 176.300 0.100 0.000 1.106 270 R CA -0.642 55.453 56.100 -0.007 0.000 0.959 270 R CB 1.526 31.780 30.300 -0.077 0.000 1.259 270 R HN 0.946 nan 8.270 nan 0.000 0.453 271 L N 5.508 126.719 121.223 -0.020 0.000 2.260 271 L HA 0.736 5.060 4.340 -0.028 0.000 0.289 271 L C -0.771 175.905 176.870 -0.323 0.000 1.057 271 L CA -0.313 54.411 54.840 -0.193 0.000 0.811 271 L CB 1.129 43.010 42.059 -0.296 0.000 1.184 271 L HN 0.509 nan 8.230 nan 0.000 0.429 272 V N 1.857 121.516 119.914 -0.426 0.000 3.155 272 V HA 0.790 4.893 4.120 -0.028 0.000 0.313 272 V C -1.376 174.368 176.094 -0.583 0.000 1.162 272 V CA -0.871 61.219 62.300 -0.350 0.000 1.048 272 V CB 1.683 33.477 31.823 -0.048 0.000 1.092 272 V HN 0.796 nan 8.190 nan 0.000 0.447 273 W N 0.391 121.736 121.300 0.074 0.000 2.819 273 W HA 0.804 5.450 4.660 -0.023 0.000 0.337 273 W C -0.232 176.302 176.519 0.025 0.000 1.077 273 W CA -0.445 56.946 57.345 0.077 0.000 1.226 273 W CB 1.498 31.024 29.460 0.111 0.000 1.419 273 W HN 0.909 nan 8.180 nan 0.000 0.502 274 Q N 0.995 120.901 119.800 0.177 0.000 2.486 274 Q HA 0.820 5.143 4.340 -0.028 0.000 0.274 274 Q C 0.480 176.333 176.000 -0.244 0.000 1.076 274 Q CA -0.411 55.386 55.803 -0.010 0.000 0.872 274 Q CB 2.010 30.736 28.738 -0.020 0.000 1.383 274 Q HN 0.581 nan 8.270 nan 0.000 0.478 275 S N -0.298 115.225 115.700 -0.296 0.000 4.086 275 S HA -0.272 4.181 4.470 -0.028 0.000 0.627 275 S C -1.335 172.955 174.600 -0.516 0.000 1.963 275 S CA 1.104 59.035 58.200 -0.448 0.000 4.120 275 S CB -1.595 61.041 63.200 -0.940 0.000 0.214 275 S HN 1.139 nan 8.310 nan 0.000 0.593 276 Q N -0.933 118.353 119.800 -0.857 0.000 3.182 276 Q HA 0.132 4.455 4.340 -0.028 0.000 0.046 276 Q C -0.902 174.472 176.000 -1.043 0.000 1.680 276 Q CA 0.556 55.397 55.803 -1.603 0.000 0.262 276 Q CB -1.336 26.779 28.738 -1.038 0.000 0.583 276 Q HN 1.865 nan 8.270 nan 0.000 0.322 277 V N -1.200 118.092 119.914 -1.036 0.000 2.841 277 V HA 0.997 5.100 4.120 -0.028 0.000 0.310 277 V C 0.508 176.643 176.094 0.069 0.000 1.090 277 V CA 0.315 62.476 62.300 -0.232 0.000 0.930 277 V CB 1.599 33.453 31.823 0.052 0.000 1.014 277 V HN 1.828 nan 8.190 nan 0.000 0.425 278 G N 4.454 113.301 108.800 0.079 0.000 2.760 278 G HA2 -0.064 3.880 3.960 -0.028 0.000 0.246 278 G HA3 -0.064 3.880 3.960 -0.028 0.000 0.246 278 G C -1.834 173.154 174.900 0.147 0.000 1.359 278 G CA 0.035 45.221 45.100 0.144 0.000 0.861 278 G HN 0.804 nan 8.290 nan 0.000 0.541 279 P HA 0.099 nan 4.420 nan 0.000 0.219 279 P C 0.808 178.204 177.300 0.160 0.000 1.154 279 P CA 1.198 64.366 63.100 0.114 0.000 0.826 279 P CB 0.008 31.751 31.700 0.071 0.000 0.795 280 K N 1.048 121.564 120.400 0.194 0.000 2.561 280 K HA 0.017 4.321 4.320 -0.028 0.000 0.280 280 K C -2.561 174.200 176.600 0.269 0.000 0.975 280 K CA -0.890 55.497 56.287 0.166 0.000 1.024 280 K CB -1.316 31.250 32.500 0.109 0.000 0.883 280 K HN 0.055 nan 8.250 nan 0.000 0.496 281 P HA 0.134 nan 4.420 nan 0.000 0.271 281 P C -0.969 176.409 177.300 0.130 0.000 1.216 281 P CA -0.088 63.114 63.100 0.169 0.000 0.776 281 P CB 0.324 32.053 31.700 0.048 0.000 0.881 282 W N 1.753 123.036 121.300 -0.028 0.000 2.958 282 W HA 0.511 5.155 4.660 -0.027 0.000 0.339 282 W C -0.263 176.198 176.519 -0.098 0.000 1.174 282 W CA -0.634 56.680 57.345 -0.051 0.000 1.064 282 W CB 0.012 29.459 29.460 -0.022 0.000 1.471 282 W HN 0.155 nan 8.180 nan 0.000 0.599 283 L N 1.748 123.001 121.223 0.050 0.000 2.464 283 L HA 0.486 4.810 4.340 -0.028 0.000 0.264 283 L C 1.192 177.959 176.870 -0.171 0.000 1.199 283 L CA 0.188 54.900 54.840 -0.214 0.000 0.818 283 L CB -0.064 41.624 42.059 -0.619 0.000 1.102 283 L HN 0.600 nan 8.230 nan 0.000 0.473 284 G N 4.384 113.085 108.800 -0.164 0.000 2.898 284 G HA2 0.281 4.225 3.960 -0.028 0.000 0.325 284 G HA3 0.281 4.225 3.960 -0.028 0.000 0.325 284 G C 0.503 175.593 174.900 0.317 0.000 0.279 284 G CA 0.726 45.878 45.100 0.087 0.000 1.228 284 G HN 1.814 nan 8.290 nan 0.000 0.256 285 A N 1.408 124.348 122.820 0.201 0.000 2.302 285 A HA -0.076 4.228 4.320 -0.028 0.000 0.634 285 A C 0.288 178.013 177.584 0.235 0.000 0.278 285 A CA 0.581 52.725 52.037 0.178 0.000 0.218 285 A CB -1.211 17.877 19.000 0.146 0.000 3.675 285 A HN 1.061 nan 8.150 nan 0.000 0.507 286 Q N 1.977 121.870 119.800 0.155 0.000 2.304 286 Q HA 0.347 4.671 4.340 -0.028 0.000 0.260 286 Q C 1.634 177.711 176.000 0.127 0.000 0.965 286 Q CA 0.264 56.152 55.803 0.142 0.000 0.898 286 Q CB 0.608 29.395 28.738 0.080 0.000 1.196 286 Q HN 0.820 nan 8.270 nan 0.000 0.402 287 T N 1.739 116.374 114.554 0.134 0.000 2.685 287 T HA -0.305 4.029 4.350 -0.028 0.000 0.268 287 T C 1.724 176.518 174.700 0.156 0.000 1.034 287 T CA 1.695 63.882 62.100 0.144 0.000 1.149 287 T CB -0.134 68.824 68.868 0.151 0.000 0.860 287 T HN 0.754 nan 8.240 nan 0.000 0.449 288 A N 1.668 124.552 122.820 0.105 0.000 1.858 288 A HA -0.150 4.154 4.320 -0.028 0.000 0.216 288 A C 2.264 179.924 177.584 0.127 0.000 1.190 288 A CA 1.675 53.771 52.037 0.098 0.000 0.617 288 A CB -0.563 18.468 19.000 0.051 0.000 0.827 288 A HN 0.603 nan 8.150 nan 0.000 0.443 289 E N -0.346 119.919 120.200 0.107 0.000 2.077 289 E HA -0.154 4.180 4.350 -0.028 0.000 0.193 289 E C 1.935 178.629 176.600 0.157 0.000 0.989 289 E CA 1.079 57.548 56.400 0.116 0.000 0.800 289 E CB -0.269 29.474 29.700 0.072 0.000 0.746 289 E HN 0.516 nan 8.360 nan 0.000 0.452 290 I N 1.419 122.070 120.570 0.136 0.000 2.179 290 I HA -0.240 3.913 4.170 -0.028 0.000 0.242 290 I C 2.582 178.812 176.117 0.189 0.000 1.088 290 I CA 1.205 62.596 61.300 0.152 0.000 1.357 290 I CB -1.495 36.556 38.000 0.087 0.000 1.051 290 I HN 0.021 nan 8.210 nan 0.000 0.409 291 A N 0.315 123.239 122.820 0.174 0.000 1.883 291 A HA -0.273 4.031 4.320 -0.028 0.000 0.217 291 A C 2.395 180.158 177.584 0.298 0.000 1.186 291 A CA 2.097 54.244 52.037 0.184 0.000 0.624 291 A CB -0.771 18.401 19.000 0.287 0.000 0.822 291 A HN 0.533 nan 8.150 nan 0.000 0.444 292 E N -1.579 118.798 120.200 0.296 0.000 2.072 292 E HA -0.185 4.149 4.350 -0.028 0.000 0.191 292 E C 1.777 178.534 176.600 0.263 0.000 0.985 292 E CA 1.235 57.814 56.400 0.297 0.000 0.801 292 E CB -0.237 29.605 29.700 0.237 0.000 0.750 292 E HN 0.614 nan 8.360 nan 0.000 0.452 293 F N 0.930 120.943 119.950 0.105 0.000 2.234 293 F HA -0.069 4.441 4.527 -0.028 0.000 0.299 293 F C 1.740 177.564 175.800 0.041 0.000 1.087 293 F CA 1.092 59.132 58.000 0.067 0.000 1.340 293 F CB 0.079 39.108 39.000 0.047 0.000 1.031 293 F HN -0.003 nan 8.300 nan 0.000 0.500 294 L N -0.667 120.591 121.223 0.059 0.000 2.270 294 L HA 0.067 4.391 4.340 -0.028 0.000 0.210 294 L C 2.759 179.553 176.870 -0.127 0.000 1.104 294 L CA 0.713 55.506 54.840 -0.079 0.000 0.804 294 L CB -1.481 40.583 42.059 0.009 0.000 0.937 294 L HN 0.285 nan 8.230 nan 0.000 0.450 295 G N 1.865 110.649 108.800 -0.026 0.000 2.624 295 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.221 295 G HA3 -0.272 3.671 3.960 -0.028 0.000 0.221 295 G C -0.785 173.626 174.900 -0.816 0.000 1.169 295 G CA 1.126 46.050 45.100 -0.294 0.000 0.771 295 G HN 0.325 nan 8.290 nan 0.000 0.598 296 P HA 0.087 nan 4.420 nan 0.000 0.223 296 P C 1.394 178.548 177.300 -0.243 0.000 1.151 296 P CA 1.166 64.072 63.100 -0.322 0.000 0.787 296 P CB 0.122 31.750 31.700 -0.120 0.000 0.788 297 K N -0.957 119.290 120.400 -0.255 0.000 2.323 297 K HA 0.076 4.379 4.320 -0.028 0.000 0.197 297 K C 0.820 177.337 176.600 -0.138 0.000 1.043 297 K CA 0.281 56.456 56.287 -0.186 0.000 0.997 297 K CB -0.204 32.168 32.500 -0.213 0.000 0.807 297 K HN 0.089 nan 8.250 nan 0.000 0.497 298 V N -1.346 118.483 119.914 -0.143 0.000 2.834 298 V HA 0.278 4.381 4.120 -0.028 0.000 0.313 298 V C 0.307 176.363 176.094 -0.063 0.000 1.060 298 V CA -0.632 61.611 62.300 -0.095 0.000 0.989 298 V CB 1.792 33.565 31.823 -0.084 0.000 1.041 298 V HN 0.005 nan 8.190 nan 0.000 0.459 299 D N 2.087 122.456 120.400 -0.052 0.000 2.317 299 D HA 0.278 4.902 4.640 -0.028 0.000 0.211 299 D C 0.744 177.060 176.300 0.027 0.000 0.966 299 D CA 1.707 55.698 54.000 -0.015 0.000 0.876 299 D CB 0.858 41.638 40.800 -0.034 0.000 0.927 299 D HN 1.047 nan 8.370 nan 0.000 0.519 300 G N -0.272 108.518 108.800 -0.017 0.000 2.355 300 G HA2 0.451 4.395 3.960 -0.028 0.000 0.296 300 G HA3 0.451 4.395 3.960 -0.028 0.000 0.296 300 G C -1.950 172.904 174.900 -0.076 0.000 1.507 300 G CA -0.788 44.347 45.100 0.058 0.000 0.823 300 G HN 0.026 nan 8.290 nan 0.000 0.569 301 L N 0.419 121.673 121.223 0.052 0.000 2.434 301 L HA 0.777 5.100 4.340 -0.028 0.000 0.260 301 L C -0.485 176.320 176.870 -0.108 0.000 0.983 301 L CA -0.823 53.875 54.840 -0.237 0.000 0.820 301 L CB 2.633 44.334 42.059 -0.597 0.000 1.361 301 L HN 0.676 nan 8.230 nan 0.000 0.410 302 M N 2.202 121.600 119.600 -0.337 0.000 2.327 302 M HA 0.565 5.029 4.480 -0.028 0.000 0.298 302 M C -1.908 174.118 176.300 -0.457 0.000 1.065 302 M CA -0.364 54.846 55.300 -0.151 0.000 0.916 302 M CB 2.056 34.632 32.600 -0.040 0.000 1.630 302 M HN 0.337 nan 8.290 nan 0.000 0.442 303 F N 5.191 125.073 119.950 -0.113 0.000 2.420 303 F HA 0.573 5.076 4.527 -0.040 0.000 0.342 303 F C -0.386 175.338 175.800 -0.127 0.000 1.113 303 F CA -0.494 57.425 58.000 -0.136 0.000 1.059 303 F CB 1.201 40.147 39.000 -0.091 0.000 1.128 303 F HN 0.369 nan 8.300 nan 0.000 0.475 304 I N 4.709 125.236 120.570 -0.071 0.000 2.410 304 I HA 0.307 4.460 4.170 -0.028 0.000 0.286 304 I C -2.299 173.854 176.117 0.059 0.000 1.009 304 I CA -2.083 59.173 61.300 -0.073 0.000 1.111 304 I CB 1.863 39.600 38.000 -0.438 0.000 1.262 304 I HN 0.330 nan 8.210 nan 0.000 0.443 305 P HA 0.069 nan 4.420 nan 0.000 0.237 305 P C 1.052 178.534 177.300 0.304 0.000 1.701 305 P CA 0.047 63.311 63.100 0.274 0.000 0.955 305 P CB -0.082 31.802 31.700 0.305 0.000 1.937 306 I N 1.315 121.942 120.570 0.094 0.000 2.315 306 I HA -0.254 3.900 4.170 -0.028 0.000 0.251 306 I C 1.733 177.914 176.117 0.106 0.000 1.125 306 I CA 1.508 62.744 61.300 -0.108 0.000 1.392 306 I CB -0.344 37.595 38.000 -0.101 0.000 1.065 306 I HN 0.119 nan 8.210 nan 0.000 0.424 307 A N -1.567 121.404 122.820 0.252 0.000 2.345 307 A HA 0.252 4.556 4.320 -0.028 0.000 0.225 307 A C 0.395 178.325 177.584 0.578 0.000 1.243 307 A CA -0.129 52.167 52.037 0.432 0.000 0.875 307 A CB -0.379 18.900 19.000 0.465 0.000 0.929 307 A HN 0.282 nan 8.150 nan 0.000 0.502 308 F N -1.168 118.934 119.950 0.254 0.000 2.620 308 F HA 0.437 4.946 4.527 -0.031 0.000 0.320 308 F C 1.318 177.118 175.800 0.000 0.000 1.069 308 F CA -0.185 57.880 58.000 0.108 0.000 0.953 308 F CB 1.848 40.854 39.000 0.010 0.000 1.322 308 F HN -0.031 nan 8.300 nan 0.000 0.479 309 T N -1.751 112.213 114.554 -0.983 0.000 3.040 309 T HA 0.349 4.682 4.350 -0.028 0.000 0.250 309 T C 0.206 174.488 174.700 -0.697 0.000 1.058 309 T CA 0.647 62.295 62.100 -0.753 0.000 0.988 309 T CB -0.380 68.231 68.868 -0.428 0.000 0.993 309 T HN 0.649 nan 8.240 nan 0.000 0.519 310 S N -0.397 114.902 115.700 -0.668 0.000 2.656 310 S HA 0.496 4.950 4.470 -0.028 0.000 0.273 310 S C -1.736 172.841 174.600 -0.038 0.000 1.168 310 S CA -0.966 56.983 58.200 -0.417 0.000 0.817 310 S CB 1.405 64.432 63.200 -0.289 0.000 1.146 310 S HN 0.090 nan 8.310 nan 0.000 0.475 311 D N 1.153 121.535 120.400 -0.030 0.000 2.357 311 D HA 0.518 5.141 4.640 -0.028 0.000 0.242 311 D C 0.171 176.769 176.300 0.496 0.000 1.153 311 D CA 0.749 54.913 54.000 0.273 0.000 0.918 311 D CB 0.514 41.453 40.800 0.233 0.000 1.181 311 D HN 0.835 nan 8.370 nan 0.000 0.435 312 H N -2.533 116.673 119.070 0.226 0.000 2.849 312 H HA 0.154 4.691 4.556 -0.031 0.000 0.271 312 H C 0.815 176.234 175.328 0.151 0.000 1.461 312 H CA -0.864 55.302 56.048 0.197 0.000 1.146 312 H CB 0.375 30.215 29.762 0.130 0.000 1.834 312 H HN 0.269 nan 8.280 nan 0.000 0.555 313 I N 0.480 121.094 120.570 0.074 0.000 2.315 313 I HA -0.255 3.898 4.170 -0.028 0.000 0.251 313 I C 1.828 177.812 176.117 -0.222 0.000 1.125 313 I CA 1.807 63.054 61.300 -0.088 0.000 1.392 313 I CB -0.273 37.602 38.000 -0.209 0.000 1.065 313 I HN 0.694 nan 8.210 nan 0.000 0.424 314 E N -0.197 119.669 120.200 -0.556 0.000 2.077 314 E HA -0.237 4.096 4.350 -0.028 0.000 0.193 314 E C 2.067 178.545 176.600 -0.203 0.000 0.989 314 E CA 2.175 58.310 56.400 -0.442 0.000 0.800 314 E CB -0.015 29.291 29.700 -0.658 0.000 0.746 314 E HN 0.719 nan 8.360 nan 0.000 0.452 315 T N -1.104 113.370 114.554 -0.133 0.000 2.866 315 T HA 0.026 4.359 4.350 -0.028 0.000 0.250 315 T C 2.035 176.745 174.700 0.017 0.000 1.033 315 T CA 0.151 62.264 62.100 0.021 0.000 1.145 315 T CB -0.512 68.444 68.868 0.146 0.000 0.866 315 T HN 0.030 nan 8.240 nan 0.000 0.434 316 L N -0.020 121.235 121.223 0.054 0.000 2.187 316 L HA -0.072 4.252 4.340 -0.028 0.000 0.213 316 L C 2.910 179.792 176.870 0.021 0.000 1.100 316 L CA 1.505 56.379 54.840 0.057 0.000 0.765 316 L CB -0.520 41.606 42.059 0.112 0.000 0.904 316 L HN 0.478 nan 8.230 nan 0.000 0.437 317 H N -0.586 118.443 119.070 -0.068 0.000 2.162 317 H HA 0.061 4.602 4.556 -0.025 0.000 0.228 317 H C 1.879 177.144 175.328 -0.106 0.000 0.941 317 H CA 0.461 56.455 56.048 -0.089 0.000 1.213 317 H CB 0.339 30.028 29.762 -0.123 0.000 1.318 317 H HN 0.104 nan 8.280 nan 0.000 0.496 318 E N 0.560 120.833 120.200 0.122 0.000 2.086 318 E HA -0.184 4.149 4.350 -0.028 0.000 0.205 318 E C 2.143 178.708 176.600 -0.059 0.000 1.027 318 E CA 1.818 58.233 56.400 0.026 0.000 0.830 318 E CB 0.184 29.850 29.700 -0.058 0.000 0.751 318 E HN 0.316 nan 8.360 nan 0.000 0.456 319 I N 1.092 121.599 120.570 -0.105 0.000 2.270 319 I HA -0.167 3.986 4.170 -0.028 0.000 0.239 319 I C 1.937 177.933 176.117 -0.202 0.000 1.080 319 I CA 1.140 62.313 61.300 -0.212 0.000 1.383 319 I CB -1.063 36.819 38.000 -0.196 0.000 1.097 319 I HN 0.054 nan 8.210 nan 0.000 0.420 320 D N 0.962 121.284 120.400 -0.130 0.000 2.084 320 D HA -0.111 4.513 4.640 -0.028 0.000 0.194 320 D C 2.383 178.601 176.300 -0.135 0.000 0.990 320 D CA 1.337 55.270 54.000 -0.111 0.000 0.826 320 D CB -0.110 40.647 40.800 -0.073 0.000 0.971 320 D HN 0.266 nan 8.370 nan 0.000 0.453 321 L N -0.061 121.034 121.223 -0.213 0.000 2.202 321 L HA 0.171 4.494 4.340 -0.028 0.000 0.205 321 L C 2.371 179.134 176.870 -0.179 0.000 1.083 321 L CA 0.767 55.447 54.840 -0.266 0.000 0.790 321 L CB -0.524 41.197 42.059 -0.564 0.000 0.942 321 L HN 0.007 nan 8.230 nan 0.000 0.452 322 G N 0.279 108.999 108.800 -0.135 0.000 2.670 322 G HA2 -0.091 3.852 3.960 -0.028 0.000 0.215 322 G HA3 -0.091 3.852 3.960 -0.028 0.000 0.215 322 G C 1.478 176.349 174.900 -0.047 0.000 1.359 322 G CA 0.665 45.735 45.100 -0.051 0.000 0.897 322 G HN 0.013 nan 8.290 nan 0.000 0.552 323 V N 1.224 121.088 119.914 -0.084 0.000 2.282 323 V HA -0.215 3.888 4.120 -0.028 0.000 0.249 323 V C 2.730 178.838 176.094 0.023 0.000 1.057 323 V CA 1.912 64.164 62.300 -0.080 0.000 1.032 323 V CB -0.561 31.075 31.823 -0.313 0.000 0.645 323 V HN 0.384 nan 8.190 nan 0.000 0.447 324 I N 0.400 120.942 120.570 -0.047 0.000 2.315 324 I HA 0.042 4.196 4.170 -0.028 0.000 0.233 324 I C 2.080 178.221 176.117 0.041 0.000 1.067 324 I CA 1.303 62.662 61.300 0.098 0.000 1.376 324 I CB -0.916 37.102 38.000 0.029 0.000 1.143 324 I HN 0.398 nan 8.210 nan 0.000 0.421 325 G N 0.932 109.716 108.800 -0.026 0.000 3.180 325 G HA2 -0.003 3.940 3.960 -0.028 0.000 0.246 325 G HA3 -0.003 3.940 3.960 -0.028 0.000 0.246 325 G C 0.586 175.454 174.900 -0.052 0.000 0.939 325 G CA 0.387 45.458 45.100 -0.048 0.000 1.920 325 G HN 0.533 nan 8.290 nan 0.000 0.612 326 E N -1.226 118.953 120.200 -0.034 0.000 2.318 326 E HA -0.016 4.317 4.350 -0.028 0.000 0.180 326 E C 0.388 176.969 176.600 -0.031 0.000 0.931 326 E CA -0.177 56.203 56.400 -0.033 0.000 1.396 326 E CB 0.298 29.986 29.700 -0.021 0.000 2.229 326 E HN 0.310 nan 8.360 nan 0.000 0.855 327 S N 0.928 116.612 115.700 -0.026 0.000 2.610 327 S HA 0.062 4.516 4.470 -0.028 0.000 0.273 327 S C 1.041 175.523 174.600 -0.196 0.000 1.274 327 S CA -0.076 58.090 58.200 -0.057 0.000 1.023 327 S CB 1.122 64.316 63.200 -0.011 0.000 0.962 327 S HN 0.336 nan 8.310 nan 0.000 0.523 328 E N 1.927 121.940 120.200 -0.311 0.000 2.482 328 E HA -0.089 4.245 4.350 -0.028 0.000 0.196 328 E C 0.015 176.214 176.600 -0.669 0.000 1.047 328 E CA 0.961 57.076 56.400 -0.474 0.000 0.869 328 E CB -0.272 29.091 29.700 -0.562 0.000 0.836 328 E HN 0.843 nan 8.360 nan 0.000 0.520 329 Y N 1.351 121.413 120.300 -0.397 0.000 2.571 329 Y HA 0.293 4.824 4.550 -0.032 0.000 0.275 329 Y C 1.246 176.777 175.900 -0.615 0.000 1.179 329 Y CA -0.607 57.156 58.100 -0.562 0.000 1.242 329 Y CB 0.421 38.366 38.460 -0.858 0.000 1.126 329 Y HN -0.083 nan 8.280 nan 0.000 0.524 330 K N 0.150 120.371 120.400 -0.298 0.000 2.207 330 K HA -0.287 4.017 4.320 -0.028 0.000 0.208 330 K C 0.706 177.293 176.600 -0.021 0.000 1.046 330 K CA 2.236 58.453 56.287 -0.117 0.000 0.929 330 K CB -0.184 32.269 32.500 -0.079 0.000 0.720 330 K HN 0.431 nan 8.250 nan 0.000 0.463 331 D N 0.769 121.147 120.400 -0.037 0.000 2.084 331 D HA -0.128 4.495 4.640 -0.028 0.000 0.196 331 D C 1.489 177.851 176.300 0.103 0.000 0.985 331 D CA 1.449 55.460 54.000 0.017 0.000 0.826 331 D CB 0.012 40.817 40.800 0.009 0.000 0.978 331 D HN 0.360 nan 8.370 nan 0.000 0.456 332 K N -0.416 120.096 120.400 0.188 0.000 2.551 332 K HA 0.050 4.354 4.320 -0.028 0.000 0.192 332 K C -0.427 176.618 176.600 0.743 0.000 1.027 332 K CA 0.214 56.749 56.287 0.413 0.000 1.059 332 K CB 0.081 32.788 32.500 0.344 0.000 0.831 332 K HN -0.007 nan 8.250 nan 0.000 0.508 333 F N 2.172 122.274 119.950 0.253 0.000 2.444 333 F HA 0.501 5.005 4.527 -0.037 0.000 0.342 333 F C -0.078 175.853 175.800 0.219 0.000 1.121 333 F CA -1.494 56.690 58.000 0.306 0.000 0.997 333 F CB 1.637 40.806 39.000 0.282 0.000 1.130 333 F HN -0.140 nan 8.300 nan 0.000 0.454 334 K N 2.011 122.678 120.400 0.445 0.000 2.536 334 K HA 0.573 4.876 4.320 -0.028 0.000 0.269 334 K C -1.072 175.702 176.600 0.290 0.000 0.965 334 K CA -1.126 55.306 56.287 0.243 0.000 0.860 334 K CB 3.649 36.176 32.500 0.045 0.000 1.423 334 K HN 0.536 nan 8.250 nan 0.000 0.438 335 R N 0.990 121.596 120.500 0.177 0.000 2.562 335 R HA 0.361 4.684 4.340 -0.028 0.000 0.298 335 R C -0.746 175.615 176.300 0.101 0.000 0.961 335 R CA -0.591 55.610 56.100 0.169 0.000 0.881 335 R CB 1.380 31.748 30.300 0.113 0.000 1.159 335 R HN 0.795 nan 8.270 nan 0.000 0.450 336 C N 3.563 122.918 119.300 0.091 0.000 2.637 336 C HA 0.163 4.607 4.460 -0.028 0.000 0.418 336 C C 0.543 175.557 174.990 0.039 0.000 1.319 336 C CA -0.228 58.825 59.018 0.057 0.000 1.949 336 C CB -0.082 27.690 27.740 0.052 0.000 2.639 336 C HN 0.849 nan 8.230 nan 0.000 0.594 337 E N 3.429 123.628 120.200 -0.001 0.000 2.442 337 E HA 0.059 4.392 4.350 -0.028 0.000 0.262 337 E C 0.362 176.899 176.600 -0.104 0.000 1.004 337 E CA 0.356 56.728 56.400 -0.046 0.000 0.928 337 E CB 0.704 30.362 29.700 -0.070 0.000 0.937 337 E HN 0.831 nan 8.360 nan 0.000 0.446 338 S N 2.783 118.406 115.700 -0.127 0.000 2.593 338 S HA 0.062 4.515 4.470 -0.028 0.000 0.269 338 S C 1.633 175.986 174.600 -0.411 0.000 1.334 338 S CA -0.600 57.473 58.200 -0.212 0.000 1.015 338 S CB 0.659 63.762 63.200 -0.162 0.000 0.912 338 S HN 0.440 nan 8.310 nan 0.000 0.541 339 L N 1.763 122.621 121.223 -0.608 0.000 1.989 339 L HA -0.217 4.107 4.340 -0.028 0.000 0.211 339 L C 1.583 178.103 176.870 -0.583 0.000 1.071 339 L CA 0.988 55.373 54.840 -0.759 0.000 0.749 339 L CB -0.779 40.479 42.059 -1.336 0.000 0.890 339 L HN 0.651 nan 8.230 nan 0.000 0.431 340 N N -0.447 117.838 118.700 -0.692 0.000 1.866 340 N HA -0.278 4.446 4.740 -0.028 0.000 0.151 340 N C 1.087 176.377 175.510 -0.366 0.000 0.464 340 N CA 2.233 54.699 53.050 -0.972 0.000 1.302 340 N CB -1.554 35.905 38.487 -1.713 0.000 1.343 340 N HN 0.435 nan 8.380 nan 0.000 0.418 341 G N 0.781 109.426 108.800 -0.258 0.000 3.502 341 G HA2 0.156 4.100 3.960 -0.028 0.000 0.267 341 G HA3 0.156 4.100 3.960 -0.028 0.000 0.267 341 G C 0.192 175.230 174.900 0.230 0.000 1.090 341 G CA 0.127 45.405 45.100 0.297 0.000 0.795 341 G HN 0.576 nan 8.290 nan 0.000 0.535 342 N N 0.504 119.266 118.700 0.103 0.000 2.365 342 N HA -0.028 4.695 4.740 -0.028 0.000 0.265 342 N C 1.595 177.206 175.510 0.167 0.000 1.288 342 N CA 0.209 53.315 53.050 0.093 0.000 0.869 342 N CB 0.484 38.973 38.487 0.004 0.000 1.071 342 N HN 0.225 nan 8.380 nan 0.000 0.480 343 Q N 1.543 121.412 119.800 0.115 0.000 2.167 343 Q HA -0.134 4.189 4.340 -0.028 0.000 0.202 343 Q C 1.218 177.256 176.000 0.063 0.000 0.970 343 Q CA 1.452 57.305 55.803 0.085 0.000 0.855 343 Q CB 0.159 28.935 28.738 0.064 0.000 0.911 343 Q HN 0.744 nan 8.270 nan 0.000 0.438 344 T N 0.715 115.316 114.554 0.080 0.000 2.746 344 T HA -0.158 4.175 4.350 -0.028 0.000 0.267 344 T C 1.338 176.107 174.700 0.115 0.000 1.039 344 T CA 1.106 63.252 62.100 0.076 0.000 1.142 344 T CB -0.391 68.523 68.868 0.076 0.000 0.866 344 T HN 0.345 nan 8.240 nan 0.000 0.444 345 F N 1.440 121.384 119.950 -0.010 0.000 2.102 345 F HA -0.069 4.444 4.527 -0.023 0.000 0.298 345 F C 2.014 177.821 175.800 0.012 0.000 1.105 345 F CA 1.203 59.206 58.000 0.005 0.000 1.239 345 F CB -0.253 38.720 39.000 -0.046 0.000 0.991 345 F HN 0.044 nan 8.300 nan 0.000 0.474 346 I N 0.450 120.915 120.570 -0.175 0.000 2.226 346 I HA -0.275 3.878 4.170 -0.028 0.000 0.245 346 I C 2.194 178.167 176.117 -0.240 0.000 1.100 346 I CA 1.648 62.768 61.300 -0.300 0.000 1.374 346 I CB -0.516 37.411 38.000 -0.121 0.000 1.057 346 I HN 0.238 nan 8.210 nan 0.000 0.413 347 E N 0.550 120.672 120.200 -0.130 0.000 2.150 347 E HA -0.142 4.191 4.350 -0.028 0.000 0.193 347 E C 2.269 178.791 176.600 -0.130 0.000 0.985 347 E CA 1.035 57.368 56.400 -0.112 0.000 0.814 347 E CB -0.216 29.452 29.700 -0.054 0.000 0.752 347 E HN 0.575 nan 8.360 nan 0.000 0.466 348 G N 0.555 109.285 108.800 -0.116 0.000 2.408 348 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.217 348 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.217 348 G C 1.517 176.291 174.900 -0.210 0.000 1.150 348 G CA 0.364 45.410 45.100 -0.090 0.000 0.776 348 G HN 0.096 nan 8.290 nan 0.000 0.542 349 M N 0.689 120.079 119.600 -0.350 0.000 2.132 349 M HA 0.029 4.492 4.480 -0.028 0.000 0.263 349 M C 3.067 179.111 176.300 -0.427 0.000 1.065 349 M CA 1.289 56.319 55.300 -0.450 0.000 1.122 349 M CB -0.213 32.113 32.600 -0.456 0.000 1.365 349 M HN 0.326 nan 8.290 nan 0.000 0.411 350 A N 0.115 122.740 122.820 -0.327 0.000 1.902 350 A HA -0.225 4.078 4.320 -0.028 0.000 0.217 350 A C 1.708 179.128 177.584 -0.272 0.000 1.181 350 A CA 2.302 54.160 52.037 -0.298 0.000 0.623 350 A CB -0.863 17.997 19.000 -0.232 0.000 0.818 350 A HN 0.437 nan 8.150 nan 0.000 0.443 351 D N -0.480 119.788 120.400 -0.219 0.000 2.097 351 D HA -0.135 4.488 4.640 -0.028 0.000 0.195 351 D C 1.876 178.058 176.300 -0.198 0.000 0.989 351 D CA 1.094 54.993 54.000 -0.169 0.000 0.827 351 D CB -0.187 40.545 40.800 -0.114 0.000 0.966 351 D HN 0.331 nan 8.370 nan 0.000 0.456 352 L N -0.047 121.020 121.223 -0.259 0.000 2.013 352 L HA -0.217 4.107 4.340 -0.028 0.000 0.212 352 L C 2.184 178.849 176.870 -0.340 0.000 1.073 352 L CA 1.217 55.874 54.840 -0.306 0.000 0.753 352 L CB -0.275 41.489 42.059 -0.492 0.000 0.890 352 L HN 0.048 nan 8.230 nan 0.000 0.432 353 V N 0.080 119.722 119.914 -0.455 0.000 2.295 353 V HA -0.331 3.773 4.120 -0.028 0.000 0.246 353 V C 2.556 178.530 176.094 -0.200 0.000 1.049 353 V CA 2.202 64.260 62.300 -0.403 0.000 1.024 353 V CB -0.612 30.919 31.823 -0.487 0.000 0.648 353 V HN 0.493 nan 8.190 nan 0.000 0.447 354 K N 0.169 120.449 120.400 -0.200 0.000 2.044 354 K HA -0.218 4.086 4.320 -0.028 0.000 0.210 354 K C 2.327 178.867 176.600 -0.100 0.000 1.049 354 K CA 2.085 58.287 56.287 -0.140 0.000 0.927 354 K CB -0.281 32.137 32.500 -0.136 0.000 0.713 354 K HN 0.449 nan 8.250 nan 0.000 0.443 355 S N -0.290 115.354 115.700 -0.094 0.000 2.383 355 S HA -0.195 4.259 4.470 -0.028 0.000 0.229 355 S C 1.700 176.266 174.600 -0.056 0.000 1.030 355 S CA 1.586 59.747 58.200 -0.066 0.000 1.002 355 S CB -0.513 62.656 63.200 -0.052 0.000 0.829 355 S HN 0.518 nan 8.310 nan 0.000 0.467 356 H N 1.628 120.614 119.070 -0.140 0.000 2.276 356 H HA 0.075 4.615 4.556 -0.027 0.000 0.301 356 H C 1.941 177.207 175.328 -0.104 0.000 1.073 356 H CA 1.656 57.628 56.048 -0.126 0.000 1.311 356 H CB -0.562 29.099 29.762 -0.169 0.000 1.379 356 H HN 0.224 nan 8.280 nan 0.000 0.494 357 L N 0.200 121.341 121.223 -0.137 0.000 2.013 357 L HA -0.238 4.085 4.340 -0.028 0.000 0.212 357 L C 2.116 178.887 176.870 -0.165 0.000 1.073 357 L CA 1.638 56.386 54.840 -0.154 0.000 0.753 357 L CB -0.540 41.489 42.059 -0.049 0.000 0.890 357 L HN 0.457 nan 8.230 nan 0.000 0.432 358 Q N -0.137 119.588 119.800 -0.125 0.000 2.541 358 Q HA 0.005 4.328 4.340 -0.028 0.000 0.216 358 Q C -0.398 175.531 176.000 -0.120 0.000 0.968 358 Q CA -0.004 55.737 55.803 -0.104 0.000 0.989 358 Q CB 0.044 28.735 28.738 -0.079 0.000 0.991 358 Q HN 0.406 nan 8.270 nan 0.000 0.549 359 S N -1.437 114.160 115.700 -0.172 0.000 2.672 359 S HA 0.180 4.633 4.470 -0.028 0.000 0.271 359 S C -0.360 174.120 174.600 -0.200 0.000 1.171 359 S CA -1.036 57.066 58.200 -0.163 0.000 0.817 359 S CB 0.889 64.002 63.200 -0.146 0.000 1.150 359 S HN 0.521 nan 8.310 nan 0.000 0.478 360 N N 0.794 119.397 118.700 -0.163 0.000 2.216 360 N HA 0.175 4.899 4.740 -0.028 0.000 0.261 360 N C -1.004 174.375 175.510 -0.219 0.000 1.300 360 N CA -0.409 52.541 53.050 -0.166 0.000 0.938 360 N CB -0.295 38.112 38.487 -0.133 0.000 1.042 360 N HN 0.396 nan 8.380 nan 0.000 0.438 361 Q N -0.523 119.139 119.800 -0.229 0.000 2.919 361 Q HA -0.140 4.184 4.340 -0.028 0.000 0.090 361 Q C -0.140 175.703 176.000 -0.262 0.000 1.541 361 Q CA 0.456 56.076 55.803 -0.304 0.000 0.429 361 Q CB -0.809 27.798 28.738 -0.219 0.000 0.628 361 Q HN 0.586 nan 8.270 nan 0.000 0.320 362 L N 2.924 123.958 121.223 -0.314 0.000 2.591 362 L HA 0.112 4.435 4.340 -0.028 0.000 0.228 362 L C 0.427 177.264 176.870 -0.056 0.000 1.133 362 L CA 0.691 55.494 54.840 -0.062 0.000 0.880 362 L CB -0.381 41.745 42.059 0.111 0.000 1.033 362 L HN 0.621 nan 8.230 nan 0.000 0.450 363 Y N -4.664 115.581 120.300 -0.093 0.000 2.662 363 Y HA 0.609 5.142 4.550 -0.028 0.000 0.334 363 Y C 0.018 175.891 175.900 -0.044 0.000 1.185 363 Y CA -1.863 56.155 58.100 -0.138 0.000 1.074 363 Y CB 0.136 38.419 38.460 -0.295 0.000 1.330 363 Y HN -0.117 nan 8.280 nan 0.000 0.458 364 S N 0.115 115.917 115.700 0.169 0.000 2.617 364 S HA 0.186 4.640 4.470 -0.028 0.000 0.259 364 S C 0.339 175.022 174.600 0.138 0.000 1.301 364 S CA 0.149 58.414 58.200 0.110 0.000 0.984 364 S CB 0.601 63.864 63.200 0.104 0.000 0.954 364 S HN 0.879 nan 8.310 nan 0.000 0.572 365 N N 0.115 118.861 118.700 0.077 0.000 2.381 365 N HA -0.083 4.640 4.740 -0.028 0.000 0.182 365 N C 1.505 177.057 175.510 0.069 0.000 1.025 365 N CA 0.556 53.650 53.050 0.073 0.000 0.888 365 N CB -0.048 38.465 38.487 0.042 0.000 0.965 365 N HN 0.542 nan 8.380 nan 0.000 0.438 366 Q N 0.500 120.327 119.800 0.044 0.000 2.269 366 Q HA -0.010 4.313 4.340 -0.028 0.000 0.201 366 Q C 2.001 177.970 176.000 -0.050 0.000 0.946 366 Q CA 0.286 56.086 55.803 -0.004 0.000 0.877 366 Q CB -0.239 28.482 28.738 -0.028 0.000 0.963 366 Q HN 0.306 nan 8.270 nan 0.000 0.472 367 L N 1.562 122.758 121.223 -0.045 0.000 1.990 367 L HA -0.154 4.169 4.340 -0.028 0.000 0.213 367 L C -0.841 176.051 176.870 0.036 0.000 1.072 367 L CA 2.177 56.973 54.840 -0.073 0.000 0.755 367 L CB -1.540 40.462 42.059 -0.094 0.000 0.889 367 L HN 0.116 nan 8.230 nan 0.000 0.432 368 P HA -0.176 nan 4.420 nan 0.000 0.218 368 P C 1.834 179.187 177.300 0.088 0.000 1.148 368 P CA 1.065 64.180 63.100 0.026 0.000 0.822 368 P CB -0.020 31.699 31.700 0.032 0.000 0.784 369 L N -0.300 120.961 121.223 0.063 0.000 2.109 369 L HA -0.089 4.235 4.340 -0.028 0.000 0.207 369 L C 1.619 178.529 176.870 0.067 0.000 1.086 369 L CA 1.972 56.844 54.840 0.052 0.000 0.760 369 L CB -1.195 40.881 42.059 0.029 0.000 0.910 369 L HN -0.146 nan 8.230 nan 0.000 0.437 370 D N -0.637 119.802 120.400 0.065 0.000 2.117 370 D HA -0.209 4.414 4.640 -0.028 0.000 0.197 370 D C 2.045 178.431 176.300 0.142 0.000 0.987 370 D CA 1.568 55.618 54.000 0.083 0.000 0.829 370 D CB -0.202 40.540 40.800 -0.097 0.000 0.961 370 D HN 0.354 nan 8.370 nan 0.000 0.460 371 F N 1.155 121.182 119.950 0.129 0.000 2.502 371 F HA 0.065 4.575 4.527 -0.028 0.000 0.298 371 F C 2.363 178.190 175.800 0.045 0.000 1.111 371 F CA 0.314 58.426 58.000 0.186 0.000 1.445 371 F CB -0.295 38.775 39.000 0.117 0.000 1.081 371 F HN -0.098 nan 8.300 nan 0.000 0.558 372 A N -0.293 122.616 122.820 0.148 0.000 1.930 372 A HA -0.015 4.288 4.320 -0.028 0.000 0.215 372 A C 2.099 179.671 177.584 -0.020 0.000 1.176 372 A CA 1.117 53.188 52.037 0.058 0.000 0.632 372 A CB -0.688 18.341 19.000 0.047 0.000 0.819 372 A HN 0.371 nan 8.150 nan 0.000 0.445 373 L N -0.614 120.579 121.223 -0.050 0.000 2.416 373 L HA 0.153 4.476 4.340 -0.028 0.000 0.216 373 L C 1.650 178.355 176.870 -0.274 0.000 1.098 373 L CA 0.017 54.790 54.840 -0.112 0.000 0.840 373 L CB -0.479 41.544 42.059 -0.061 0.000 0.981 373 L HN 0.411 nan 8.230 nan 0.000 0.462 374 G N 1.011 109.512 108.800 -0.498 0.000 2.491 374 G HA2 0.155 4.098 3.960 -0.028 0.000 0.238 374 G HA3 0.155 4.098 3.960 -0.028 0.000 0.238 374 G C -0.317 174.043 174.900 -0.900 0.000 1.277 374 G CA -0.273 44.047 45.100 -1.299 0.000 0.851 374 G HN -0.069 nan 8.290 nan 0.000 0.573 375 K N 0.803 120.740 120.400 -0.772 0.000 2.339 375 K HA 0.579 4.883 4.320 -0.028 0.000 0.264 375 K C -0.483 176.012 176.600 -0.175 0.000 0.986 375 K CA -0.508 55.575 56.287 -0.340 0.000 0.866 375 K CB 1.496 33.865 32.500 -0.218 0.000 1.103 375 K HN 0.474 nan 8.250 nan 0.000 0.441 376 S N 1.888 117.552 115.700 -0.060 0.000 2.550 376 S HA 0.303 4.756 4.470 -0.028 0.000 0.270 376 S C 0.065 174.691 174.600 0.042 0.000 1.145 376 S CA -0.711 57.521 58.200 0.055 0.000 0.852 376 S CB 1.029 64.345 63.200 0.194 0.000 1.119 376 S HN 0.633 nan 8.310 nan 0.000 0.465 377 N N 1.065 119.790 118.700 0.041 0.000 2.409 377 N HA 0.036 4.760 4.740 -0.028 0.000 0.179 377 N C -0.579 174.960 175.510 0.048 0.000 1.032 377 N CA 0.476 53.541 53.050 0.026 0.000 0.898 377 N CB 0.192 38.683 38.487 0.006 0.000 0.971 377 N HN 0.531 nan 8.380 nan 0.000 0.441 378 D N 0.254 120.702 120.400 0.080 0.000 2.552 378 D HA 0.223 4.846 4.640 -0.028 0.000 0.285 378 D C -2.782 173.620 176.300 0.170 0.000 1.206 378 D CA -1.899 52.164 54.000 0.104 0.000 0.826 378 D CB 0.740 41.587 40.800 0.077 0.000 1.179 378 D HN -0.008 nan 8.370 nan 0.000 0.508 379 P HA 0.299 nan 4.420 nan 0.000 0.283 379 P C -0.341 177.119 177.300 0.267 0.000 1.271 379 P CA -0.771 62.498 63.100 0.281 0.000 0.841 379 P CB 1.223 33.096 31.700 0.289 0.000 1.122 380 V N 2.456 122.532 119.914 0.269 0.000 2.470 380 V HA 0.038 4.141 4.120 -0.028 0.000 0.276 380 V C 1.471 177.527 176.094 -0.062 0.000 1.040 380 V CA 0.451 62.702 62.300 -0.082 0.000 1.008 380 V CB 0.126 31.705 31.823 -0.406 0.000 0.990 380 V HN 0.543 nan 8.190 nan 0.000 0.477 381 K N 2.437 122.783 120.400 -0.090 0.000 2.186 381 K HA 0.064 4.368 4.320 -0.028 0.000 0.202 381 K C 0.240 176.762 176.600 -0.129 0.000 1.052 381 K CA 0.564 56.824 56.287 -0.045 0.000 0.965 381 K CB 0.250 32.758 32.500 0.013 0.000 0.746 381 K HN 0.617 nan 8.250 nan 0.000 0.457 382 D N 0.081 120.325 120.400 -0.259 0.000 2.421 382 D HA 0.106 4.729 4.640 -0.028 0.000 0.254 382 D C 0.275 176.334 176.300 -0.403 0.000 1.238 382 D CA -0.387 53.459 54.000 -0.256 0.000 0.919 382 D CB 1.224 41.922 40.800 -0.169 0.000 1.152 382 D HN -0.235 nan 8.370 nan 0.000 0.552 383 L N 2.549 123.526 121.223 -0.411 0.000 2.127 383 L HA -0.078 4.245 4.340 -0.028 0.000 0.211 383 L C 2.207 178.980 176.870 -0.162 0.000 1.089 383 L CA 1.407 55.959 54.840 -0.480 0.000 0.757 383 L CB -0.881 40.708 42.059 -0.783 0.000 0.899 383 L HN 0.473 nan 8.230 nan 0.000 0.434 384 S N -1.207 114.475 115.700 -0.030 0.000 2.399 384 S HA -0.143 4.311 4.470 -0.028 0.000 0.231 384 S C 1.985 176.675 174.600 0.151 0.000 1.022 384 S CA 1.005 59.307 58.200 0.170 0.000 0.983 384 S CB -0.148 63.135 63.200 0.137 0.000 0.803 384 S HN 0.454 nan 8.310 nan 0.000 0.480 385 L N 0.718 121.867 121.223 -0.123 0.000 2.270 385 L HA 0.061 4.385 4.340 -0.028 0.000 0.210 385 L C 2.025 178.591 176.870 -0.505 0.000 1.104 385 L CA 0.654 55.279 54.840 -0.358 0.000 0.804 385 L CB -0.113 41.750 42.059 -0.327 0.000 0.937 385 L HN 0.231 nan 8.230 nan 0.000 0.450 386 V N -0.500 119.073 119.914 -0.568 0.000 2.283 386 V HA -0.164 3.939 4.120 -0.028 0.000 0.243 386 V C 0.576 176.471 176.094 -0.331 0.000 1.039 386 V CA 1.127 63.011 62.300 -0.695 0.000 1.016 386 V CB -0.463 30.662 31.823 -1.162 0.000 0.650 386 V HN 0.111 nan 8.190 nan 0.000 0.449 387 F N 0.194 120.233 119.950 0.149 0.000 2.391 387 F HA 0.690 5.201 4.527 -0.028 0.000 0.359 387 F C 0.655 176.653 175.800 0.331 0.000 1.122 387 F CA 0.315 58.498 58.000 0.305 0.000 1.120 387 F CB 1.071 40.274 39.000 0.337 0.000 1.142 387 F HN 0.222 nan 8.300 nan 0.000 0.483 388 G N 2.728 111.784 108.800 0.426 0.000 2.359 388 G HA2 -0.063 3.880 3.960 -0.028 0.000 0.293 388 G HA3 -0.063 3.880 3.960 -0.028 0.000 0.293 388 G C -0.300 174.591 174.900 -0.015 0.000 1.300 388 G CA -0.703 44.456 45.100 0.097 0.000 0.888 388 G HN 0.474 nan 8.290 nan 0.000 0.541 389 N N -0.263 118.306 118.700 -0.219 0.000 2.022 389 N HA -0.098 4.625 4.740 -0.028 0.000 0.195 389 N C 0.928 176.418 175.510 -0.033 0.000 1.063 389 N CA 1.981 54.966 53.050 -0.109 0.000 0.851 389 N CB -0.393 38.028 38.487 -0.110 0.000 1.050 389 N HN 0.785 nan 8.380 nan 0.000 0.425 390 H N -0.107 119.012 119.070 0.081 0.000 2.680 390 H HA -0.148 4.392 4.556 -0.028 0.000 0.328 390 H C -0.335 175.037 175.328 0.073 0.000 1.139 390 H CA 1.104 57.201 56.048 0.082 0.000 1.124 390 H CB -1.675 28.152 29.762 0.109 0.000 1.584 390 H HN 0.634 nan 8.280 nan 0.000 0.410 391 E N 0.000 120.272 120.200 0.119 0.000 2.725 391 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 391 E CA 0.000 56.453 56.400 0.088 0.000 0.976 391 E CB 0.000 29.737 29.700 0.061 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440