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 2nzi_1_B DATA FIRST_RESID -1 DATA SEQUENCE AMAPHFKEEL RNLNVRYQSN ATLVCKVTGH PKPIVKWYRQ GKEIIADGLK DATA SEQUENCE YRIQEFKGGY HQLIIASVTD DDATVYQVRA TNQGGSVSGT ASLEVEVPAK DATA SEQUENCE IHLPKTLEGM GAVHALRGEV VSIKIPFSGK PDPVITWQKG QDLIDNNGHY DATA SEQUENCE QVIVTRSFTS LVFPNGVERK DAGFYVVCAK NRFGIDQKTV ELDVADVPDP DATA SEQUENCE PRGVKVSDVS RDSVNLTWTE PASDGGSKIT NYIVEKCATT AERWLRVGQA DATA SEQUENCE RETRYTVINL FGKTSYQFRV IAENKFGLSK PSEPSEPTIT KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.608 177.584 0.041 0.000 1.274 -1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 -1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 0 M N 0.334 119.993 119.600 0.099 0.000 2.644 0 M HA 0.914 5.394 4.480 0.000 0.000 0.316 0 M C 0.350 176.687 176.300 0.061 0.000 1.200 0 M CA -0.352 54.989 55.300 0.069 0.000 0.944 0 M CB 0.207 32.841 32.600 0.057 0.000 1.691 0 M HN 1.937 nan 8.290 nan 0.000 0.471 1 A N 2.366 125.222 122.820 0.060 0.000 2.257 1 A HA 0.914 5.234 4.320 0.000 0.000 0.289 1 A C -2.436 175.205 177.584 0.095 0.000 1.095 1 A CA -1.684 50.389 52.037 0.059 0.000 0.836 1 A CB -0.021 19.020 19.000 0.067 0.000 1.111 1 A HN 0.801 nan 8.150 nan 0.000 0.497 2 P HA 0.329 nan 4.420 nan 0.000 0.271 2 P C -1.122 176.078 177.300 -0.166 0.000 1.216 2 P CA 0.596 63.629 63.100 -0.112 0.000 0.776 2 P CB 0.572 32.132 31.700 -0.234 0.000 0.881 3 H N 0.562 119.445 119.070 -0.313 0.000 2.996 3 H HA 0.429 4.985 4.556 0.000 0.000 0.368 3 H C -0.873 174.287 175.328 -0.280 0.000 1.185 3 H CA -0.332 55.537 56.048 -0.300 0.000 1.160 3 H CB 0.768 30.452 29.762 -0.131 0.000 1.820 3 H HN 0.181 nan 8.280 nan 0.000 0.547 4 F N 2.395 122.369 119.950 0.041 0.000 2.377 4 F HA 0.251 4.778 4.527 0.000 0.000 0.360 4 F C 1.676 177.504 175.800 0.046 0.000 1.147 4 F CA -0.415 57.599 58.000 0.022 0.000 1.170 4 F CB 0.686 39.684 39.000 -0.003 0.000 1.339 4 F HN 0.517 nan 8.300 nan 0.000 0.552 5 K N 1.845 122.364 120.400 0.198 0.000 1.973 5 K HA -0.081 4.239 4.320 0.000 0.000 0.212 5 K C 0.045 176.721 176.600 0.127 0.000 1.047 5 K CA 1.336 57.695 56.287 0.119 0.000 0.937 5 K CB 0.144 32.673 32.500 0.048 0.000 0.721 5 K HN 0.554 nan 8.250 nan 0.000 0.440 6 E N 1.120 121.397 120.200 0.129 0.000 2.133 6 E HA 0.115 4.465 4.350 0.000 0.000 0.274 6 E C -0.971 175.691 176.600 0.103 0.000 0.930 6 E CA -0.304 56.166 56.400 0.118 0.000 0.770 6 E CB 1.834 31.620 29.700 0.144 0.000 1.104 6 E HN 0.222 nan 8.360 nan 0.000 0.403 7 E N 1.435 121.662 120.200 0.046 0.000 2.359 7 E HA 0.227 4.577 4.350 0.000 0.000 0.255 7 E C -0.472 176.064 176.600 -0.107 0.000 1.191 7 E CA -0.912 55.427 56.400 -0.101 0.000 0.952 7 E CB 0.774 30.427 29.700 -0.079 0.000 1.152 7 E HN 0.152 nan 8.360 nan 0.000 0.496 8 L N 1.892 122.991 121.223 -0.206 0.000 2.455 8 L HA 0.051 4.391 4.340 0.000 0.000 0.272 8 L C -0.056 176.804 176.870 -0.017 0.000 1.174 8 L CA 0.751 55.543 54.840 -0.080 0.000 0.869 8 L CB 0.081 42.085 42.059 -0.092 0.000 1.130 8 L HN 0.275 nan 8.230 nan 0.000 0.474 9 R N 3.246 123.759 120.500 0.021 0.000 2.294 9 R HA 0.328 4.668 4.340 0.000 0.000 0.319 9 R C -0.251 176.066 176.300 0.029 0.000 0.984 9 R CA -0.885 55.229 56.100 0.023 0.000 0.861 9 R CB 0.799 31.113 30.300 0.024 0.000 1.104 9 R HN 0.563 nan 8.270 nan 0.000 0.451 10 N N 2.299 121.018 118.700 0.031 0.000 2.263 10 N HA 0.310 5.050 4.740 0.000 0.000 0.239 10 N C -0.178 175.345 175.510 0.023 0.000 1.317 10 N CA -0.079 52.994 53.050 0.038 0.000 0.909 10 N CB 0.378 38.891 38.487 0.043 0.000 1.171 10 N HN 0.316 nan 8.380 nan 0.000 0.492 11 L N -2.189 119.046 121.223 0.021 0.000 2.700 11 L HA 0.493 4.833 4.340 0.000 0.000 0.255 11 L C -1.726 175.143 176.870 -0.002 0.000 0.933 11 L CA -0.898 53.944 54.840 0.003 0.000 0.920 11 L CB 0.440 42.492 42.059 -0.011 0.000 1.472 11 L HN 0.326 nan 8.230 nan 0.000 0.426 12 N N 1.631 120.321 118.700 -0.018 0.000 2.437 12 N HA 0.682 5.422 4.740 0.000 0.000 0.259 12 N C -0.074 175.415 175.510 -0.036 0.000 0.983 12 N CA -0.221 52.807 53.050 -0.036 0.000 0.937 12 N CB 2.637 41.081 38.487 -0.072 0.000 1.122 12 N HN 0.610 nan 8.380 nan 0.000 0.499 13 V N 1.816 121.715 119.914 -0.026 0.000 3.406 13 V HA 0.526 4.646 4.120 0.000 0.000 0.305 13 V C 0.602 176.690 176.094 -0.010 0.000 1.136 13 V CA -0.945 61.341 62.300 -0.024 0.000 1.011 13 V CB 1.257 33.063 31.823 -0.029 0.000 1.221 13 V HN 0.462 nan 8.190 nan 0.000 0.454 14 R N -0.379 120.122 120.500 0.003 0.000 2.437 14 R HA 0.387 4.727 4.340 0.000 0.000 0.310 14 R C -1.295 175.052 176.300 0.078 0.000 0.955 14 R CA -0.807 55.318 56.100 0.041 0.000 0.851 14 R CB 1.190 31.505 30.300 0.025 0.000 1.161 14 R HN 0.680 nan 8.270 nan 0.000 0.446 15 Y N 2.724 123.014 120.300 -0.018 0.000 3.079 15 Y HA -0.359 4.191 4.550 0.000 0.000 0.368 15 Y C 1.189 177.079 175.900 -0.016 0.000 1.224 15 Y CA 1.886 59.980 58.100 -0.009 0.000 1.599 15 Y CB 0.143 38.605 38.460 0.004 0.000 1.098 15 Y HN 0.779 nan 8.280 nan 0.000 0.588 16 Q N 1.163 120.732 119.800 -0.385 0.000 2.374 16 Q HA -0.247 4.093 4.340 0.000 0.000 0.218 16 Q C 0.174 176.089 176.000 -0.141 0.000 0.691 16 Q CA 1.351 56.995 55.803 -0.265 0.000 1.340 16 Q CB -1.448 27.201 28.738 -0.149 0.000 1.498 16 Q HN 0.646 nan 8.270 nan 0.000 0.739 17 S N -0.490 115.145 115.700 -0.109 0.000 2.625 17 S HA 0.479 4.949 4.470 0.000 0.000 0.262 17 S C 0.180 174.721 174.600 -0.098 0.000 1.223 17 S CA -0.285 57.869 58.200 -0.078 0.000 0.993 17 S CB 0.398 63.567 63.200 -0.050 0.000 1.051 17 S HN 0.467 nan 8.310 nan 0.000 0.562 18 N N 0.187 118.836 118.700 -0.085 0.000 2.443 18 N HA 0.621 5.361 4.740 0.000 0.000 0.293 18 N C -1.073 174.380 175.510 -0.096 0.000 1.159 18 N CA -0.484 52.508 53.050 -0.098 0.000 0.904 18 N CB 1.668 40.102 38.487 -0.088 0.000 1.214 18 N HN 0.581 nan 8.380 nan 0.000 0.513 19 A N 0.091 122.841 122.820 -0.115 0.000 2.365 19 A HA 0.690 5.010 4.320 0.000 0.000 0.318 19 A C -0.639 176.861 177.584 -0.140 0.000 1.091 19 A CA -0.489 51.474 52.037 -0.123 0.000 0.763 19 A CB 1.140 20.051 19.000 -0.149 0.000 1.248 19 A HN 0.471 nan 8.150 nan 0.000 0.442 20 T N 2.695 117.176 114.554 -0.121 0.000 2.906 20 T HA 0.508 4.858 4.350 0.000 0.000 0.302 20 T C -0.862 173.777 174.700 -0.101 0.000 1.002 20 T CA -0.066 61.964 62.100 -0.117 0.000 0.988 20 T CB 0.167 68.986 68.868 -0.082 0.000 0.972 20 T HN 0.463 nan 8.240 nan 0.000 0.447 21 L N 3.917 125.054 121.223 -0.143 0.000 2.313 21 L HA 0.861 5.201 4.340 0.000 0.000 0.283 21 L C -0.414 176.492 176.870 0.060 0.000 1.013 21 L CA -0.974 53.837 54.840 -0.048 0.000 0.816 21 L CB 1.731 43.743 42.059 -0.078 0.000 1.236 21 L HN 0.314 nan 8.230 nan 0.000 0.419 22 V N 3.401 123.415 119.914 0.165 0.000 3.007 22 V HA 0.796 4.916 4.120 0.000 0.000 0.311 22 V C -0.998 175.262 176.094 0.277 0.000 1.120 22 V CA -0.417 62.041 62.300 0.264 0.000 0.980 22 V CB 2.189 34.109 31.823 0.162 0.000 1.033 22 V HN 1.035 nan 8.190 nan 0.000 0.429 23 C N 3.530 123.042 119.300 0.354 0.000 3.288 23 C HA 0.739 5.199 4.460 0.000 0.000 0.318 23 C C -1.125 174.055 174.990 0.317 0.000 1.356 23 C CA -1.152 58.016 59.018 0.250 0.000 1.359 23 C CB 1.510 29.295 27.740 0.075 0.000 1.688 23 C HN 1.061 nan 8.230 nan 0.000 0.467 24 K N 1.818 122.344 120.400 0.211 0.000 2.425 24 K HA 0.683 5.003 4.320 0.000 0.000 0.259 24 K C -1.214 175.472 176.600 0.143 0.000 0.978 24 K CA -0.310 55.986 56.287 0.015 0.000 0.883 24 K CB 1.632 34.021 32.500 -0.185 0.000 1.110 24 K HN 0.698 nan 8.250 nan 0.000 0.436 25 V N 2.786 122.803 119.914 0.172 0.000 2.472 25 V HA 0.321 4.441 4.120 0.000 0.000 0.290 25 V C 0.129 176.222 176.094 -0.002 0.000 1.037 25 V CA -0.432 61.944 62.300 0.127 0.000 0.908 25 V CB 1.768 33.665 31.823 0.122 0.000 0.985 25 V HN 0.768 nan 8.190 nan 0.000 0.454 26 T N 2.770 117.298 114.554 -0.044 0.000 2.863 26 T HA 0.840 5.190 4.350 0.000 0.000 0.285 26 T C -0.273 174.358 174.700 -0.116 0.000 1.009 26 T CA 0.237 62.287 62.100 -0.084 0.000 0.989 26 T CB 1.399 70.240 68.868 -0.045 0.000 1.004 26 T HN 1.297 nan 8.240 nan 0.000 0.455 27 G N 2.587 111.251 108.800 -0.228 0.000 2.376 27 G HA2 0.384 4.344 3.960 0.000 0.000 0.302 27 G HA3 0.384 4.344 3.960 0.000 0.000 0.302 27 G C -2.254 172.399 174.900 -0.412 0.000 1.586 27 G CA -0.755 44.218 45.100 -0.211 0.000 0.907 27 G HN 0.730 nan 8.290 nan 0.000 0.655 28 H N 0.897 119.960 119.070 -0.012 0.000 2.840 28 H HA 0.457 5.013 4.556 0.000 0.000 0.340 28 H C -2.407 172.914 175.328 -0.010 0.000 1.004 28 H CA -0.949 55.093 56.048 -0.010 0.000 1.288 28 H CB 2.422 32.176 29.762 -0.012 0.000 1.607 28 H HN 0.284 nan 8.280 nan 0.000 0.522 29 P HA 0.039 nan 4.420 nan 0.000 0.275 29 P C 0.038 177.333 177.300 -0.008 0.000 1.266 29 P CA -0.629 62.527 63.100 0.092 0.000 0.793 29 P CB 1.084 32.823 31.700 0.064 0.000 1.074 30 K N 1.938 122.327 120.400 -0.019 0.000 2.404 30 K HA -0.028 4.292 4.320 0.000 0.000 0.271 30 K C -2.014 174.566 176.600 -0.033 0.000 1.130 30 K CA -0.671 55.589 56.287 -0.045 0.000 1.181 30 K CB -0.814 31.686 32.500 0.001 0.000 0.840 30 K HN 0.266 nan 8.250 nan 0.000 0.483 31 P HA 0.003 nan 4.420 nan 0.000 0.270 31 P C -0.459 176.800 177.300 -0.070 0.000 1.223 31 P CA 0.090 63.144 63.100 -0.077 0.000 0.785 31 P CB 0.482 32.106 31.700 -0.126 0.000 0.923 32 I N 1.305 121.828 120.570 -0.078 0.000 2.304 32 I HA 0.182 4.352 4.170 0.000 0.000 0.291 32 I C -0.138 175.897 176.117 -0.137 0.000 1.018 32 I CA -0.658 60.599 61.300 -0.072 0.000 1.260 32 I CB 0.955 38.930 38.000 -0.041 0.000 1.390 32 I HN -0.041 nan 8.210 nan 0.000 0.475 33 V N 7.213 127.003 119.914 -0.207 0.000 2.472 33 V HA 0.445 4.565 4.120 0.000 0.000 0.290 33 V C 0.114 176.066 176.094 -0.237 0.000 1.037 33 V CA -0.623 61.469 62.300 -0.346 0.000 0.908 33 V CB 1.600 32.936 31.823 -0.812 0.000 0.985 33 V HN 0.654 nan 8.190 nan 0.000 0.454 34 K N 2.852 123.081 120.400 -0.285 0.000 2.469 34 K HA 0.489 4.809 4.320 0.000 0.000 0.254 34 K C -1.827 174.465 176.600 -0.514 0.000 0.939 34 K CA -0.626 55.489 56.287 -0.288 0.000 0.812 34 K CB 2.600 34.981 32.500 -0.199 0.000 1.301 34 K HN 0.576 nan 8.250 nan 0.000 0.433 35 W N 1.499 122.574 121.300 -0.375 0.000 2.551 35 W HA 0.452 5.112 4.660 0.000 0.000 0.330 35 W C -0.569 175.580 176.519 -0.616 0.000 1.063 35 W CA -0.281 56.895 57.345 -0.281 0.000 1.222 35 W CB 0.894 30.273 29.460 -0.135 0.000 1.349 35 W HN 0.422 nan 8.180 nan 0.000 0.536 36 Y N 1.106 121.549 120.300 0.238 0.000 2.545 36 Y HA 0.547 5.097 4.550 0.000 0.000 0.348 36 Y C -0.022 175.945 175.900 0.111 0.000 1.002 36 Y CA -1.649 56.519 58.100 0.113 0.000 1.039 36 Y CB 2.007 40.491 38.460 0.039 0.000 1.271 36 Y HN 0.208 nan 8.280 nan 0.000 0.467 37 R N 2.182 122.750 120.500 0.113 0.000 2.435 37 R HA 0.266 4.606 4.340 0.000 0.000 0.308 37 R C -0.861 175.371 176.300 -0.113 0.000 0.975 37 R CA -0.277 55.733 56.100 -0.150 0.000 0.867 37 R CB 0.782 30.980 30.300 -0.170 0.000 1.171 37 R HN 1.025 nan 8.270 nan 0.000 0.470 38 Q N 2.415 122.123 119.800 -0.153 0.000 2.480 38 Q HA -0.274 4.066 4.340 0.000 0.000 0.265 38 Q C 0.620 176.606 176.000 -0.023 0.000 1.072 38 Q CA 1.160 56.911 55.803 -0.085 0.000 1.018 38 Q CB -1.283 27.405 28.738 -0.084 0.000 1.433 38 Q HN 1.190 nan 8.270 nan 0.000 0.513 39 G N 0.327 109.139 108.800 0.020 0.000 2.399 39 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 39 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 39 G C 0.110 175.090 174.900 0.133 0.000 1.096 39 G CA 0.166 45.276 45.100 0.016 0.000 0.650 39 G HN 0.260 nan 8.290 nan 0.000 0.512 40 K N 2.078 122.549 120.400 0.119 0.000 2.412 40 K HA 0.319 4.639 4.320 0.000 0.000 0.281 40 K C 0.443 177.166 176.600 0.204 0.000 1.027 40 K CA -0.034 56.334 56.287 0.135 0.000 0.989 40 K CB 0.400 32.931 32.500 0.053 0.000 0.935 40 K HN 0.459 nan 8.250 nan 0.000 0.475 41 E N 4.784 125.100 120.200 0.194 0.000 2.360 41 E HA 0.029 4.379 4.350 0.000 0.000 0.269 41 E C -0.600 175.918 176.600 -0.137 0.000 1.022 41 E CA -0.324 55.996 56.400 -0.132 0.000 0.887 41 E CB 0.580 30.187 29.700 -0.155 0.000 0.990 41 E HN 0.474 nan 8.360 nan 0.000 0.426 42 I N 5.779 126.219 120.570 -0.216 0.000 2.371 42 I HA 0.140 4.310 4.170 0.000 0.000 0.290 42 I C 0.122 176.153 176.117 -0.143 0.000 1.028 42 I CA -0.286 60.890 61.300 -0.207 0.000 1.345 42 I CB 0.772 38.595 38.000 -0.295 0.000 1.407 42 I HN 0.485 nan 8.210 nan 0.000 0.501 43 I N 6.774 127.288 120.570 -0.094 0.000 2.442 43 I HA 0.274 4.444 4.170 0.000 0.000 0.279 43 I C 0.631 176.748 176.117 -0.001 0.000 1.081 43 I CA -0.518 60.760 61.300 -0.037 0.000 1.197 43 I CB 0.945 38.936 38.000 -0.014 0.000 1.394 43 I HN 0.635 nan 8.210 nan 0.000 0.488 44 A N 4.648 127.468 122.820 0.000 0.000 2.573 44 A HA -0.046 4.274 4.320 0.000 0.000 0.250 44 A C 1.289 178.905 177.584 0.055 0.000 1.049 44 A CA 0.221 52.289 52.037 0.053 0.000 0.767 44 A CB -0.000 19.015 19.000 0.026 0.000 0.965 44 A HN 0.801 nan 8.150 nan 0.000 0.514 45 D N 2.341 122.791 120.400 0.084 0.000 2.216 45 D HA 0.177 4.817 4.640 0.000 0.000 0.208 45 D C 1.222 177.539 176.300 0.028 0.000 0.960 45 D CA 1.169 55.200 54.000 0.052 0.000 0.861 45 D CB -0.162 40.674 40.800 0.060 0.000 0.985 45 D HN 1.360 nan 8.370 nan 0.000 0.493 46 G N 0.360 109.177 108.800 0.028 0.000 2.231 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 46 G C 0.980 175.870 174.900 -0.015 0.000 0.996 46 G CA 0.304 45.406 45.100 0.003 0.000 0.645 46 G HN 0.361 nan 8.290 nan 0.000 0.498 47 L N -0.522 120.689 121.223 -0.020 0.000 2.416 47 L HA 0.386 4.726 4.340 0.000 0.000 0.188 47 L C 2.410 179.217 176.870 -0.105 0.000 1.145 47 L CA 1.379 56.188 54.840 -0.052 0.000 0.826 47 L CB -0.488 41.546 42.059 -0.043 0.000 1.064 47 L HN 0.107 nan 8.230 nan 0.000 0.490 48 K N -0.217 120.094 120.400 -0.149 0.000 2.116 48 K HA -0.003 4.317 4.320 0.000 0.000 0.203 48 K C -0.401 175.894 176.600 -0.507 0.000 1.052 48 K CA 1.115 57.190 56.287 -0.354 0.000 0.952 48 K CB 0.024 32.247 32.500 -0.462 0.000 0.729 48 K HN 0.087 nan 8.250 nan 0.000 0.446 49 Y N -0.642 119.625 120.300 -0.055 0.000 2.462 49 Y HA 0.553 5.103 4.550 0.000 0.000 0.346 49 Y C -0.707 175.137 175.900 -0.093 0.000 0.976 49 Y CA -1.198 56.852 58.100 -0.084 0.000 1.044 49 Y CB 2.032 40.453 38.460 -0.065 0.000 1.230 49 Y HN -0.227 nan 8.280 nan 0.000 0.455 50 R N 2.455 122.980 120.500 0.042 0.000 2.538 50 R HA 0.684 5.024 4.340 0.000 0.000 0.292 50 R C -2.073 174.167 176.300 -0.101 0.000 1.008 50 R CA -0.301 55.782 56.100 -0.028 0.000 0.896 50 R CB 0.929 31.203 30.300 -0.044 0.000 1.187 50 R HN 0.747 nan 8.270 nan 0.000 0.440 51 I N 4.325 124.840 120.570 -0.091 0.000 2.406 51 I HA 0.404 4.574 4.170 0.000 0.000 0.290 51 I C -0.309 175.772 176.117 -0.060 0.000 0.999 51 I CA -0.611 60.613 61.300 -0.126 0.000 1.124 51 I CB 1.939 39.910 38.000 -0.048 0.000 1.289 51 I HN 0.545 nan 8.210 nan 0.000 0.441 52 Q N 5.432 125.199 119.800 -0.054 0.000 2.544 52 Q HA 0.637 4.977 4.340 0.000 0.000 0.291 52 Q C -1.370 174.530 176.000 -0.167 0.000 1.068 52 Q CA -1.106 54.593 55.803 -0.173 0.000 0.785 52 Q CB 3.109 31.647 28.738 -0.335 0.000 1.481 52 Q HN 0.649 nan 8.270 nan 0.000 0.430 53 E N 0.358 120.287 120.200 -0.452 0.000 2.356 53 E HA 0.674 5.024 4.350 0.000 0.000 0.275 53 E C -1.514 174.722 176.600 -0.606 0.000 0.904 53 E CA -0.730 55.441 56.400 -0.381 0.000 0.757 53 E CB 1.569 31.105 29.700 -0.273 0.000 1.232 53 E HN 0.391 nan 8.360 nan 0.000 0.442 54 F N 0.625 120.571 119.950 -0.007 0.000 2.577 54 F HA 0.364 4.891 4.527 0.000 0.000 0.318 54 F C -0.522 175.340 175.800 0.103 0.000 1.065 54 F CA -1.535 56.489 58.000 0.041 0.000 0.929 54 F CB 1.648 40.657 39.000 0.014 0.000 1.237 54 F HN 0.283 nan 8.300 nan 0.000 0.468 55 K N 0.574 121.131 120.400 0.261 0.000 2.438 55 K HA 0.341 4.661 4.320 0.000 0.000 0.270 55 K C 0.621 177.384 176.600 0.271 0.000 1.095 55 K CA 0.655 57.058 56.287 0.193 0.000 1.174 55 K CB -1.064 31.524 32.500 0.146 0.000 0.830 55 K HN 0.979 nan 8.250 nan 0.000 0.487 56 G N 1.008 109.905 108.800 0.162 0.000 2.164 56 G HA2 0.167 4.127 3.960 0.000 0.000 0.154 56 G HA3 0.167 4.127 3.960 0.000 0.000 0.154 56 G C 0.659 175.478 174.900 -0.135 0.000 1.014 56 G CA -0.107 45.042 45.100 0.083 0.000 0.683 56 G HN 1.507 nan 8.290 nan 0.000 0.500 57 G N -0.932 107.837 108.800 -0.053 0.000 2.246 57 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 57 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 57 G C 0.084 174.885 174.900 -0.166 0.000 1.055 57 G CA 0.608 45.661 45.100 -0.078 0.000 0.851 57 G HN 1.212 nan 8.290 nan 0.000 0.500 58 Y N 0.823 121.094 120.300 -0.049 0.000 2.320 58 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 58 Y C 0.951 176.735 175.900 -0.193 0.000 1.055 58 Y CA -0.569 57.551 58.100 0.034 0.000 1.143 58 Y CB 1.080 39.636 38.460 0.160 0.000 1.193 58 Y HN 0.298 nan 8.280 nan 0.000 0.477 59 H N 3.294 122.643 119.070 0.464 0.000 2.529 59 H HA 0.338 4.894 4.556 0.000 0.000 0.348 59 H C -1.098 174.585 175.328 0.593 0.000 1.079 59 H CA -0.709 55.632 56.048 0.489 0.000 1.198 59 H CB 2.201 32.210 29.762 0.412 0.000 1.521 59 H HN 0.634 nan 8.280 nan 0.000 0.514 60 Q N 3.051 123.170 119.800 0.533 0.000 2.347 60 Q HA 0.450 4.790 4.340 0.000 0.000 0.271 60 Q C -1.580 174.259 176.000 -0.268 0.000 1.064 60 Q CA -0.759 55.179 55.803 0.226 0.000 0.800 60 Q CB 2.526 31.429 28.738 0.276 0.000 1.304 60 Q HN 0.530 nan 8.270 nan 0.000 0.438 61 L N 5.609 126.396 121.223 -0.726 0.000 2.333 61 L HA 0.606 4.946 4.340 0.000 0.000 0.280 61 L C -1.329 175.263 176.870 -0.463 0.000 1.004 61 L CA -0.782 53.464 54.840 -0.990 0.000 0.820 61 L CB 1.275 42.347 42.059 -1.646 0.000 1.247 61 L HN 0.731 nan 8.230 nan 0.000 0.416 62 I N 5.652 126.049 120.570 -0.288 0.000 2.406 62 I HA 0.397 4.567 4.170 0.000 0.000 0.290 62 I C -0.488 175.556 176.117 -0.121 0.000 0.999 62 I CA -0.497 60.699 61.300 -0.173 0.000 1.124 62 I CB 2.226 40.161 38.000 -0.108 0.000 1.289 62 I HN 0.464 nan 8.210 nan 0.000 0.441 63 I N 5.514 125.999 120.570 -0.142 0.000 2.354 63 I HA 0.495 4.665 4.170 0.000 0.000 0.292 63 I C 0.330 176.338 176.117 -0.182 0.000 0.989 63 I CA -0.456 60.755 61.300 -0.149 0.000 1.188 63 I CB 1.775 39.694 38.000 -0.134 0.000 1.342 63 I HN 0.585 nan 8.210 nan 0.000 0.457 64 A N 4.279 126.960 122.820 -0.231 0.000 2.304 64 A HA 0.535 4.855 4.320 0.000 0.000 0.301 64 A C 0.654 178.123 177.584 -0.192 0.000 1.132 64 A CA -0.089 51.837 52.037 -0.185 0.000 0.819 64 A CB 0.455 19.354 19.000 -0.169 0.000 1.094 64 A HN 1.125 nan 8.150 nan 0.000 0.492 65 S N -0.109 115.496 115.700 -0.158 0.000 3.356 65 S HA -0.128 4.342 4.470 0.000 0.000 0.376 65 S C -0.036 174.439 174.600 -0.210 0.000 0.924 65 S CA 0.180 58.278 58.200 -0.170 0.000 1.316 65 S CB -2.665 60.443 63.200 -0.153 0.000 0.922 65 S HN 1.600 nan 8.310 nan 0.000 0.553 66 V N 3.257 123.051 119.914 -0.201 0.000 2.486 66 V HA 0.287 4.407 4.120 0.000 0.000 0.290 66 V C 1.546 177.431 176.094 -0.349 0.000 0.991 66 V CA 0.918 63.099 62.300 -0.199 0.000 1.142 66 V CB -0.560 31.183 31.823 -0.134 0.000 0.926 66 V HN 1.012 nan 8.190 nan 0.000 0.472 67 T N 0.465 114.846 114.554 -0.288 0.000 2.937 67 T HA 0.307 4.657 4.350 0.000 0.000 0.283 67 T C 0.979 175.639 174.700 -0.068 0.000 1.012 67 T CA -0.096 61.775 62.100 -0.381 0.000 0.997 67 T CB 1.476 70.229 68.868 -0.193 0.000 1.136 67 T HN 0.549 nan 8.240 nan 0.000 0.551 68 D N -0.230 120.269 120.400 0.165 0.000 2.182 68 D HA -0.185 4.455 4.640 0.000 0.000 0.201 68 D C 1.502 177.874 176.300 0.121 0.000 0.986 68 D CA 1.590 55.721 54.000 0.217 0.000 0.847 68 D CB -0.425 40.526 40.800 0.250 0.000 0.942 68 D HN 0.732 nan 8.370 nan 0.000 0.467 69 D N -0.604 119.848 120.400 0.088 0.000 2.218 69 D HA -0.126 4.514 4.640 0.000 0.000 0.204 69 D C 0.909 177.263 176.300 0.090 0.000 0.976 69 D CA 1.002 55.046 54.000 0.074 0.000 0.853 69 D CB -0.051 40.783 40.800 0.057 0.000 0.939 69 D HN 0.198 nan 8.370 nan 0.000 0.481 70 D N -0.272 120.187 120.400 0.098 0.000 2.339 70 D HA 0.104 4.744 4.640 0.000 0.000 0.217 70 D C 0.125 176.562 176.300 0.229 0.000 1.050 70 D CA 0.120 54.230 54.000 0.183 0.000 0.856 70 D CB 0.419 41.299 40.800 0.132 0.000 0.922 70 D HN 0.182 nan 8.370 nan 0.000 0.518 71 A N 1.439 124.352 122.820 0.155 0.000 3.078 71 A HA 0.410 4.730 4.320 0.000 0.000 0.279 71 A C 0.818 178.481 177.584 0.132 0.000 1.594 71 A CA -0.244 51.887 52.037 0.157 0.000 1.301 71 A CB -0.406 18.669 19.000 0.125 0.000 1.162 71 A HN 0.167 nan 8.150 nan 0.000 0.585 72 T N -2.932 111.707 114.554 0.142 0.000 2.564 72 T HA 0.594 4.944 4.350 0.000 0.000 0.265 72 T C -0.477 174.241 174.700 0.029 0.000 0.908 72 T CA -0.473 61.650 62.100 0.037 0.000 1.166 72 T CB 0.482 69.317 68.868 -0.055 0.000 1.497 72 T HN 0.210 nan 8.240 nan 0.000 0.484 73 V N 1.268 121.128 119.914 -0.089 0.000 2.481 73 V HA 0.557 4.677 4.120 0.000 0.000 0.286 73 V C -1.258 174.704 176.094 -0.219 0.000 1.042 73 V CA -0.549 61.726 62.300 -0.042 0.000 0.928 73 V CB 0.531 32.348 31.823 -0.009 0.000 0.986 73 V HN 0.754 nan 8.190 nan 0.000 0.462 74 Y N 2.700 123.065 120.300 0.108 0.000 2.485 74 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 74 Y C 0.017 176.016 175.900 0.164 0.000 0.998 74 Y CA -0.844 57.352 58.100 0.161 0.000 1.059 74 Y CB 2.167 40.744 38.460 0.195 0.000 1.234 74 Y HN 0.528 nan 8.280 nan 0.000 0.461 75 Q N 1.217 121.223 119.800 0.342 0.000 2.372 75 Q HA 0.675 5.015 4.340 0.000 0.000 0.273 75 Q C -1.532 174.611 176.000 0.238 0.000 1.078 75 Q CA -0.868 55.067 55.803 0.221 0.000 0.806 75 Q CB 3.195 31.996 28.738 0.104 0.000 1.332 75 Q HN 0.492 nan 8.270 nan 0.000 0.435 76 V N 2.092 121.992 119.914 -0.023 0.000 2.628 76 V HA 0.840 4.960 4.120 0.000 0.000 0.306 76 V C -1.419 174.643 176.094 -0.055 0.000 1.045 76 V CA -0.656 61.426 62.300 -0.363 0.000 0.905 76 V CB 1.738 33.041 31.823 -0.868 0.000 0.997 76 V HN 0.812 nan 8.190 nan 0.000 0.436 77 R N 5.314 125.792 120.500 -0.037 0.000 2.564 77 R HA 0.856 5.196 4.340 0.000 0.000 0.284 77 R C -1.521 174.733 176.300 -0.076 0.000 1.031 77 R CA -0.250 55.872 56.100 0.036 0.000 0.904 77 R CB 1.975 32.317 30.300 0.071 0.000 1.199 77 R HN 0.975 nan 8.270 nan 0.000 0.443 78 A N 2.350 125.081 122.820 -0.148 0.000 2.343 78 A HA 0.700 5.020 4.320 0.000 0.000 0.316 78 A C -0.614 176.853 177.584 -0.194 0.000 1.104 78 A CA -0.523 51.381 52.037 -0.221 0.000 0.768 78 A CB 1.750 20.556 19.000 -0.324 0.000 1.213 78 A HN 0.890 nan 8.150 nan 0.000 0.456 79 T N -0.302 114.169 114.554 -0.139 0.000 2.865 79 T HA 0.862 5.212 4.350 0.000 0.000 0.294 79 T C -0.936 173.715 174.700 -0.081 0.000 1.119 79 T CA -0.653 61.384 62.100 -0.106 0.000 1.007 79 T CB 1.919 70.744 68.868 -0.071 0.000 1.225 79 T HN 1.600 nan 8.240 nan 0.000 0.515 80 N N -0.332 118.331 118.700 -0.062 0.000 3.545 80 N HA 0.111 4.851 4.740 0.000 0.000 0.227 80 N C 0.399 175.892 175.510 -0.029 0.000 1.380 80 N CA -0.663 52.363 53.050 -0.039 0.000 0.892 80 N CB 1.259 39.725 38.487 -0.036 0.000 1.441 80 N HN 0.633 nan 8.380 nan 0.000 0.497 81 Q N 0.540 120.330 119.800 -0.016 0.000 2.242 81 Q HA -0.058 4.282 4.340 0.000 0.000 0.211 81 Q C 1.640 177.633 176.000 -0.012 0.000 0.992 81 Q CA 2.829 58.625 55.803 -0.012 0.000 0.889 81 Q CB -0.874 27.862 28.738 -0.004 0.000 0.913 81 Q HN 0.836 nan 8.270 nan 0.000 0.422 82 G N -1.615 107.180 108.800 -0.009 0.000 2.422 82 G HA2 0.265 4.225 3.960 0.000 0.000 0.218 82 G HA3 0.265 4.225 3.960 0.000 0.000 0.218 82 G C 0.607 175.497 174.900 -0.017 0.000 1.140 82 G CA 0.582 45.679 45.100 -0.004 0.000 0.775 82 G HN 0.691 nan 8.290 nan 0.000 0.545 83 G N -1.953 106.825 108.800 -0.037 0.000 2.360 83 G HA2 0.448 4.408 3.960 0.000 0.000 0.276 83 G HA3 0.448 4.408 3.960 0.000 0.000 0.276 83 G C -1.309 173.538 174.900 -0.088 0.000 1.256 83 G CA 0.533 45.599 45.100 -0.058 0.000 0.890 83 G HN 0.969 nan 8.290 nan 0.000 0.486 84 S N -0.531 115.096 115.700 -0.121 0.000 2.599 84 S HA 0.559 5.029 4.470 0.000 0.000 0.269 84 S C -0.249 174.233 174.600 -0.196 0.000 1.135 84 S CA 0.178 58.288 58.200 -0.150 0.000 1.027 84 S CB 0.489 63.626 63.200 -0.106 0.000 1.129 84 S HN 2.017 nan 8.310 nan 0.000 0.458 85 V N 2.126 121.860 119.914 -0.300 0.000 3.369 85 V HA 1.022 5.142 4.120 0.000 0.000 0.309 85 V C 0.271 176.264 176.094 -0.170 0.000 1.069 85 V CA -0.316 61.776 62.300 -0.346 0.000 1.042 85 V CB 1.368 32.747 31.823 -0.739 0.000 1.192 85 V HN 1.107 nan 8.190 nan 0.000 0.447 86 S N -0.310 115.423 115.700 0.056 0.000 2.560 86 S HA 0.737 5.207 4.470 0.000 0.000 0.283 86 S C -0.536 174.250 174.600 0.310 0.000 1.141 86 S CA 0.133 58.459 58.200 0.211 0.000 0.902 86 S CB 0.965 64.177 63.200 0.020 0.000 1.104 86 S HN 1.958 nan 8.310 nan 0.000 0.454 87 G N 1.536 110.433 108.800 0.162 0.000 2.680 87 G HA2 0.840 4.800 3.960 0.000 0.000 0.290 87 G HA3 0.840 4.800 3.960 0.000 0.000 0.290 87 G C -0.562 174.303 174.900 -0.058 0.000 1.355 87 G CA -0.170 44.892 45.100 -0.063 0.000 0.903 87 G HN 1.270 nan 8.290 nan 0.000 0.474 88 T N -3.227 111.304 114.554 -0.037 0.000 2.838 88 T HA 0.886 5.236 4.350 0.000 0.000 0.292 88 T C -0.613 174.116 174.700 0.049 0.000 1.113 88 T CA -0.385 61.734 62.100 0.033 0.000 1.008 88 T CB 1.949 70.841 68.868 0.041 0.000 1.259 88 T HN 2.179 nan 8.240 nan 0.000 0.520 89 A N 1.119 124.009 122.820 0.116 0.000 2.547 89 A HA 0.689 5.009 4.320 0.000 0.000 0.298 89 A C -0.308 177.385 177.584 0.182 0.000 1.062 89 A CA -0.655 51.455 52.037 0.121 0.000 0.748 89 A CB 0.863 19.934 19.000 0.118 0.000 1.288 89 A HN 1.602 nan 8.150 nan 0.000 0.396 90 S N 1.077 116.859 115.700 0.138 0.000 2.578 90 S HA 0.757 5.227 4.470 0.000 0.000 0.283 90 S C -0.519 174.175 174.600 0.157 0.000 1.195 90 S CA -0.605 57.688 58.200 0.155 0.000 1.050 90 S CB 1.496 64.757 63.200 0.101 0.000 1.012 90 S HN 1.505 nan 8.310 nan 0.000 0.511 91 L N 2.176 123.519 121.223 0.201 0.000 2.305 91 L HA 0.646 4.986 4.340 0.000 0.000 0.284 91 L C -0.850 176.091 176.870 0.118 0.000 1.013 91 L CA -0.012 54.921 54.840 0.155 0.000 0.819 91 L CB 1.086 43.283 42.059 0.230 0.000 1.227 91 L HN 0.751 nan 8.230 nan 0.000 0.417 92 E N 3.705 123.946 120.200 0.068 0.000 2.336 92 E HA 0.561 4.911 4.350 0.000 0.000 0.267 92 E C -1.335 175.276 176.600 0.018 0.000 0.906 92 E CA -0.690 55.740 56.400 0.049 0.000 0.781 92 E CB 2.603 32.323 29.700 0.034 0.000 1.261 92 E HN 0.271 nan 8.360 nan 0.000 0.436 93 V N 1.918 121.844 119.914 0.020 0.000 2.326 93 V HA 0.300 4.420 4.120 0.000 0.000 0.281 93 V C -0.501 175.535 176.094 -0.096 0.000 1.015 93 V CA -0.534 61.774 62.300 0.013 0.000 0.823 93 V CB 0.953 32.856 31.823 0.132 0.000 1.009 93 V HN 0.489 nan 8.190 nan 0.000 0.436 94 E N 4.143 124.209 120.200 -0.224 0.000 2.216 94 E HA 0.657 5.007 4.350 0.000 0.000 0.260 94 E C -1.498 174.885 176.600 -0.361 0.000 0.880 94 E CA -0.632 55.448 56.400 -0.533 0.000 0.765 94 E CB 2.893 31.989 29.700 -1.006 0.000 1.174 94 E HN 0.385 nan 8.360 nan 0.000 0.417 95 V N 4.177 123.950 119.914 -0.234 0.000 2.524 95 V HA 0.329 4.449 4.120 0.000 0.000 0.297 95 V C -2.253 173.854 176.094 0.022 0.000 1.035 95 V CA -1.968 60.291 62.300 -0.069 0.000 0.867 95 V CB 1.865 33.690 31.823 0.004 0.000 1.004 95 V HN 0.576 nan 8.190 nan 0.000 0.426 96 P HA 0.185 nan 4.420 nan 0.000 0.271 96 P C -0.196 177.160 177.300 0.093 0.000 1.218 96 P CA -0.019 63.164 63.100 0.140 0.000 0.780 96 P CB 1.049 32.827 31.700 0.129 0.000 0.901 97 A N 3.507 126.371 122.820 0.074 0.000 2.553 97 A HA 0.063 4.383 4.320 0.000 0.000 0.258 97 A C 0.505 178.089 177.584 -0.000 0.000 1.069 97 A CA 0.531 52.582 52.037 0.023 0.000 0.767 97 A CB -0.794 18.182 19.000 -0.039 0.000 0.997 97 A HN 0.569 nan 8.150 nan 0.000 0.512 98 K N 3.495 123.893 120.400 -0.003 0.000 2.443 98 K HA 0.602 4.922 4.320 0.000 0.000 0.252 98 K C -1.312 175.087 176.600 -0.335 0.000 0.933 98 K CA -0.559 55.667 56.287 -0.101 0.000 0.792 98 K CB 1.136 33.637 32.500 0.002 0.000 1.185 98 K HN 0.669 nan 8.250 nan 0.000 0.425 99 I N 4.140 124.522 120.570 -0.314 0.000 2.385 99 I HA 0.211 4.381 4.170 0.000 0.000 0.294 99 I C -0.242 175.621 176.117 -0.424 0.000 0.988 99 I CA -0.810 60.306 61.300 -0.307 0.000 1.265 99 I CB 0.967 38.888 38.000 -0.131 0.000 1.388 99 I HN 0.532 nan 8.210 nan 0.000 0.480 100 H N 7.339 126.457 119.070 0.081 0.000 2.632 100 H HA 0.372 4.928 4.556 0.000 0.000 0.258 100 H C -0.394 174.963 175.328 0.048 0.000 1.278 100 H CA -0.574 55.504 56.048 0.050 0.000 1.352 100 H CB 0.555 30.336 29.762 0.031 0.000 1.418 100 H HN 0.368 nan 8.280 nan 0.000 0.513 101 L N 4.578 125.875 121.223 0.123 0.000 2.456 101 L HA 0.135 4.475 4.340 0.000 0.000 0.272 101 L C -1.559 175.363 176.870 0.088 0.000 1.189 101 L CA -1.591 53.307 54.840 0.097 0.000 0.846 101 L CB 0.330 42.434 42.059 0.076 0.000 1.111 101 L HN 0.263 nan 8.230 nan 0.000 0.475 102 P HA 0.066 nan 4.420 nan 0.000 0.271 102 P C -0.049 177.275 177.300 0.041 0.000 1.216 102 P CA -0.484 62.644 63.100 0.046 0.000 0.776 102 P CB 0.828 32.548 31.700 0.034 0.000 0.881 103 K N 1.636 122.054 120.400 0.030 0.000 2.015 103 K HA -0.188 4.132 4.320 0.000 0.000 0.220 103 K C 1.927 178.544 176.600 0.029 0.000 1.055 103 K CA 2.624 58.927 56.287 0.027 0.000 0.951 103 K CB -1.989 30.521 32.500 0.017 0.000 0.725 103 K HN 0.686 nan 8.250 nan 0.000 0.449 104 T N -0.312 114.255 114.554 0.023 0.000 2.882 104 T HA -0.165 4.185 4.350 0.000 0.000 0.268 104 T C 1.661 176.378 174.700 0.027 0.000 1.104 104 T CA 1.204 63.318 62.100 0.023 0.000 1.118 104 T CB -0.048 68.828 68.868 0.013 0.000 0.831 104 T HN -0.021 nan 8.240 nan 0.000 0.529 105 L N -0.049 121.194 121.223 0.035 0.000 2.575 105 L HA 0.420 4.760 4.340 0.000 0.000 0.228 105 L C 2.344 179.248 176.870 0.056 0.000 1.075 105 L CA 0.571 55.438 54.840 0.044 0.000 0.867 105 L CB -0.170 41.922 42.059 0.055 0.000 1.097 105 L HN 0.270 nan 8.230 nan 0.000 0.485 106 E N -0.110 120.121 120.200 0.052 0.000 2.017 106 E HA -0.067 4.283 4.350 0.000 0.000 0.193 106 E C 1.124 177.757 176.600 0.054 0.000 0.997 106 E CA 0.803 57.235 56.400 0.053 0.000 0.804 106 E CB -0.417 29.311 29.700 0.046 0.000 0.757 106 E HN 0.429 nan 8.360 nan 0.000 0.448 107 G N 1.561 110.390 108.800 0.049 0.000 2.647 107 G HA2 -0.021 3.939 3.960 0.000 0.000 0.234 107 G HA3 -0.021 3.939 3.960 0.000 0.000 0.234 107 G C 0.756 175.696 174.900 0.066 0.000 1.252 107 G CA -0.042 45.089 45.100 0.052 0.000 0.846 107 G HN 0.256 nan 8.290 nan 0.000 0.589 108 M N 1.069 120.713 119.600 0.073 0.000 2.814 108 M HA 0.082 4.562 4.480 0.000 0.000 0.237 108 M C 1.043 177.407 176.300 0.106 0.000 1.039 108 M CA 0.611 55.970 55.300 0.098 0.000 1.071 108 M CB -0.880 31.778 32.600 0.096 0.000 1.501 108 M HN 0.318 nan 8.290 nan 0.000 0.558 109 G N 1.031 109.882 108.800 0.086 0.000 2.406 109 G HA2 0.530 4.490 3.960 0.000 0.000 0.251 109 G HA3 0.530 4.490 3.960 0.000 0.000 0.251 109 G C -0.095 174.835 174.900 0.050 0.000 1.271 109 G CA -0.096 45.056 45.100 0.088 0.000 0.859 109 G HN 0.572 nan 8.290 nan 0.000 0.540 110 A N 0.925 123.751 122.820 0.010 0.000 2.517 110 A HA 0.816 5.136 4.320 0.000 0.000 0.280 110 A C 0.154 177.478 177.584 -0.433 0.000 1.353 110 A CA 0.032 51.978 52.037 -0.153 0.000 0.907 110 A CB 0.975 19.888 19.000 -0.146 0.000 1.495 110 A HN 1.973 nan 8.150 nan 0.000 0.506 111 V N -0.560 119.045 119.914 -0.514 0.000 2.540 111 V HA 0.649 4.769 4.120 0.000 0.000 0.302 111 V C -1.283 174.431 176.094 -0.633 0.000 1.035 111 V CA -0.690 61.296 62.300 -0.524 0.000 0.873 111 V CB 1.392 33.092 31.823 -0.205 0.000 0.992 111 V HN 0.799 nan 8.190 nan 0.000 0.428 112 H N 5.394 124.418 119.070 -0.076 0.000 2.551 112 H HA 0.766 5.322 4.556 0.000 0.000 0.321 112 H C 0.002 175.304 175.328 -0.044 0.000 1.028 112 H CA 0.029 56.030 56.048 -0.078 0.000 1.215 112 H CB 1.763 31.287 29.762 -0.396 0.000 1.414 112 H HN 1.022 nan 8.280 nan 0.000 0.480 113 A N 4.845 127.783 122.820 0.196 0.000 2.304 113 A HA 0.293 4.613 4.320 0.000 0.000 0.323 113 A C 0.029 177.817 177.584 0.339 0.000 1.195 113 A CA -0.806 51.313 52.037 0.137 0.000 0.826 113 A CB 1.024 20.001 19.000 -0.037 0.000 1.184 113 A HN 0.694 nan 8.150 nan 0.000 0.496 114 L N 3.952 125.342 121.223 0.279 0.000 2.369 114 L HA 0.196 4.536 4.340 0.000 0.000 0.279 114 L C 0.911 177.827 176.870 0.075 0.000 1.108 114 L CA -0.214 54.803 54.840 0.295 0.000 0.852 114 L CB 0.174 42.373 42.059 0.234 0.000 1.169 114 L HN 0.975 nan 8.230 nan 0.000 0.452 115 R N 4.142 124.632 120.500 -0.016 0.000 2.466 115 R HA -0.122 4.218 4.340 0.000 0.000 0.280 115 R C 0.985 177.267 176.300 -0.029 0.000 0.926 115 R CA 1.444 57.511 56.100 -0.055 0.000 1.127 115 R CB 0.080 30.326 30.300 -0.090 0.000 0.871 115 R HN 1.036 nan 8.270 nan 0.000 0.421 116 G N 2.842 111.623 108.800 -0.032 0.000 2.299 116 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 116 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 116 G C -0.109 174.785 174.900 -0.010 0.000 1.027 116 G CA 0.244 45.334 45.100 -0.017 0.000 0.619 116 G HN 0.649 nan 8.290 nan 0.000 0.513 117 E N 0.520 120.715 120.200 -0.009 0.000 2.404 117 E HA 0.427 4.777 4.350 0.000 0.000 0.261 117 E C 0.417 177.012 176.600 -0.009 0.000 1.074 117 E CA -0.208 56.190 56.400 -0.003 0.000 0.917 117 E CB 1.803 31.508 29.700 0.007 0.000 0.965 117 E HN 0.207 nan 8.360 nan 0.000 0.433 118 V N 2.513 122.431 119.914 0.006 0.000 2.567 118 V HA 0.247 4.367 4.120 0.000 0.000 0.289 118 V C 0.212 176.321 176.094 0.024 0.000 1.049 118 V CA -0.385 61.930 62.300 0.025 0.000 0.969 118 V CB 1.702 33.539 31.823 0.023 0.000 0.995 118 V HN 0.340 nan 8.190 nan 0.000 0.471 119 V N 3.195 123.145 119.914 0.061 0.000 2.925 119 V HA 0.549 4.669 4.120 0.000 0.000 0.311 119 V C -0.441 175.707 176.094 0.090 0.000 1.104 119 V CA -0.476 61.856 62.300 0.053 0.000 0.954 119 V CB 2.653 34.474 31.823 -0.003 0.000 1.022 119 V HN 0.836 nan 8.190 nan 0.000 0.427 120 S N 4.377 120.101 115.700 0.040 0.000 2.707 120 S HA 0.595 5.065 4.470 0.000 0.000 0.312 120 S C -0.478 174.135 174.600 0.021 0.000 1.116 120 S CA -0.401 57.812 58.200 0.021 0.000 1.078 120 S CB 0.887 64.101 63.200 0.024 0.000 0.997 120 S HN 0.526 nan 8.310 nan 0.000 0.477 121 I N 3.282 123.853 120.570 0.002 0.000 2.269 121 I HA 0.265 4.435 4.170 0.000 0.000 0.293 121 I C 0.315 176.514 176.117 0.137 0.000 1.106 121 I CA -0.401 60.931 61.300 0.052 0.000 1.248 121 I CB 0.337 38.362 38.000 0.041 0.000 1.444 121 I HN 0.437 nan 8.210 nan 0.000 0.497 122 K N 7.543 128.027 120.400 0.140 0.000 2.276 122 K HA 0.563 4.883 4.320 0.000 0.000 0.285 122 K C -0.963 175.779 176.600 0.237 0.000 1.062 122 K CA -0.297 56.116 56.287 0.210 0.000 0.918 122 K CB 0.854 33.385 32.500 0.052 0.000 1.055 122 K HN 0.568 nan 8.250 nan 0.000 0.477 123 I N 7.996 128.792 120.570 0.376 0.000 2.468 123 I HA 0.294 4.465 4.170 0.000 0.000 0.284 123 I C -2.196 174.109 176.117 0.313 0.000 1.038 123 I CA -2.383 59.097 61.300 0.300 0.000 1.083 123 I CB 1.991 40.172 38.000 0.302 0.000 1.223 123 I HN 0.591 nan 8.210 nan 0.000 0.443 124 P HA 0.358 nan 4.420 nan 0.000 0.277 124 P C -1.215 176.125 177.300 0.066 0.000 1.240 124 P CA -0.047 63.103 63.100 0.083 0.000 0.798 124 P CB 1.030 32.765 31.700 0.058 0.000 0.979 125 F N -1.788 118.234 119.950 0.120 0.000 2.664 125 F HA 0.758 5.285 4.527 0.000 0.000 0.317 125 F C -0.917 174.923 175.800 0.066 0.000 1.108 125 F CA -1.162 56.805 58.000 -0.056 0.000 0.957 125 F CB 0.748 39.690 39.000 -0.097 0.000 1.365 125 F HN 0.122 nan 8.300 nan 0.000 0.475 126 S N -0.723 115.149 115.700 0.286 0.000 2.634 126 S HA 0.959 5.429 4.470 0.000 0.000 0.296 126 S C -0.534 174.223 174.600 0.263 0.000 1.104 126 S CA -0.458 57.912 58.200 0.284 0.000 0.920 126 S CB 1.691 65.103 63.200 0.353 0.000 1.111 126 S HN 1.637 nan 8.310 nan 0.000 0.493 127 G N 1.632 110.537 108.800 0.175 0.000 2.350 127 G HA2 0.316 4.276 3.960 0.000 0.000 0.274 127 G HA3 0.316 4.276 3.960 0.000 0.000 0.274 127 G C -2.176 172.768 174.900 0.073 0.000 1.621 127 G CA -0.904 44.268 45.100 0.121 0.000 0.935 127 G HN 0.331 nan 8.290 nan 0.000 0.694 128 K N 2.733 123.162 120.400 0.049 0.000 2.507 128 K HA 0.550 4.870 4.320 0.000 0.000 0.251 128 K C -2.527 174.131 176.600 0.096 0.000 0.943 128 K CA -1.776 54.524 56.287 0.022 0.000 0.794 128 K CB 3.368 35.849 32.500 -0.032 0.000 1.188 128 K HN 0.423 nan 8.250 nan 0.000 0.428 129 P HA -0.007 nan 4.420 nan 0.000 0.271 129 P C -0.464 176.867 177.300 0.051 0.000 1.233 129 P CA -0.212 62.939 63.100 0.085 0.000 0.789 129 P CB 0.547 32.308 31.700 0.101 0.000 0.951 130 D N 1.827 122.238 120.400 0.017 0.000 2.520 130 D HA 0.039 4.679 4.640 0.000 0.000 0.243 130 D C -1.858 174.425 176.300 -0.028 0.000 1.160 130 D CA 0.043 54.054 54.000 0.019 0.000 0.877 130 D CB -0.573 40.237 40.800 0.017 0.000 1.150 130 D HN 0.217 nan 8.370 nan 0.000 0.494 131 P HA 0.033 nan 4.420 nan 0.000 0.272 131 P C -0.289 176.860 177.300 -0.252 0.000 1.223 131 P CA -0.487 62.504 63.100 -0.181 0.000 0.784 131 P CB 0.713 32.255 31.700 -0.264 0.000 0.923 132 V N 4.085 123.879 119.914 -0.200 0.000 2.488 132 V HA 0.081 4.201 4.120 0.000 0.000 0.277 132 V C 0.606 176.543 176.094 -0.262 0.000 1.046 132 V CA 0.173 62.360 62.300 -0.188 0.000 0.986 132 V CB 0.220 31.966 31.823 -0.128 0.000 0.989 132 V HN 0.364 nan 8.190 nan 0.000 0.475 133 I N 4.601 125.008 120.570 -0.271 0.000 2.437 133 I HA 0.563 4.733 4.170 0.000 0.000 0.298 133 I C 0.277 176.286 176.117 -0.180 0.000 0.984 133 I CA 0.507 61.625 61.300 -0.304 0.000 1.214 133 I CB 1.961 39.756 38.000 -0.342 0.000 1.365 133 I HN 0.701 nan 8.210 nan 0.000 0.469 134 T N 4.934 119.355 114.554 -0.221 0.000 2.993 134 T HA 0.532 4.882 4.350 0.000 0.000 0.312 134 T C -2.025 172.576 174.700 -0.165 0.000 1.115 134 T CA -0.370 61.659 62.100 -0.119 0.000 1.027 134 T CB 0.427 69.235 68.868 -0.100 0.000 1.116 134 T HN 0.367 nan 8.240 nan 0.000 0.464 135 W N 3.889 125.143 121.300 -0.076 0.000 2.632 135 W HA 0.634 5.294 4.660 0.000 0.000 0.328 135 W C -0.198 176.278 176.519 -0.072 0.000 1.044 135 W CA -0.475 56.831 57.345 -0.065 0.000 1.225 135 W CB 1.605 31.004 29.460 -0.100 0.000 1.396 135 W HN 0.733 nan 8.180 nan 0.000 0.499 136 Q N 1.916 121.847 119.800 0.219 0.000 2.377 136 Q HA 0.493 4.833 4.340 0.000 0.000 0.279 136 Q C -1.530 174.518 176.000 0.081 0.000 1.049 136 Q CA -1.352 54.512 55.803 0.102 0.000 0.825 136 Q CB 2.655 31.416 28.738 0.039 0.000 1.401 136 Q HN 0.411 nan 8.270 nan 0.000 0.404 137 K N 1.258 121.643 120.400 -0.026 0.000 2.293 137 K HA 0.492 4.812 4.320 0.000 0.000 0.267 137 K C 0.453 176.999 176.600 -0.089 0.000 1.010 137 K CA 0.674 56.834 56.287 -0.210 0.000 0.875 137 K CB 0.707 33.027 32.500 -0.300 0.000 1.106 137 K HN 0.914 nan 8.250 nan 0.000 0.450 138 G N 3.664 112.426 108.800 -0.063 0.000 2.574 138 G HA2 -0.395 3.565 3.960 0.000 0.000 0.301 138 G HA3 -0.395 3.565 3.960 0.000 0.000 0.301 138 G C 0.022 174.919 174.900 -0.005 0.000 1.166 138 G CA 0.592 45.685 45.100 -0.012 0.000 0.971 138 G HN 0.720 nan 8.290 nan 0.000 0.542 139 Q N 0.458 120.259 119.800 0.002 0.000 2.155 139 Q HA 0.541 4.881 4.340 0.000 0.000 0.273 139 Q C -1.104 174.903 176.000 0.012 0.000 0.857 139 Q CA -0.064 55.741 55.803 0.003 0.000 1.116 139 Q CB 0.591 29.330 28.738 0.001 0.000 1.209 139 Q HN 0.445 nan 8.270 nan 0.000 0.460 140 D N 1.350 121.762 120.400 0.020 0.000 2.440 140 D HA 0.254 4.894 4.640 0.000 0.000 0.239 140 D C -0.718 175.602 176.300 0.033 0.000 1.084 140 D CA -0.460 53.560 54.000 0.035 0.000 0.843 140 D CB 1.408 42.245 40.800 0.061 0.000 1.097 140 D HN 0.173 nan 8.370 nan 0.000 0.531 141 L N 3.281 124.522 121.223 0.029 0.000 2.615 141 L HA 0.101 4.441 4.340 0.000 0.000 0.271 141 L C 0.114 177.002 176.870 0.030 0.000 1.183 141 L CA 0.550 55.407 54.840 0.027 0.000 0.933 141 L CB -0.040 42.031 42.059 0.020 0.000 1.199 141 L HN 0.433 nan 8.230 nan 0.000 0.487 142 I N 4.242 124.815 120.570 0.006 0.000 2.371 142 I HA 0.056 4.226 4.170 0.000 0.000 0.290 142 I C 0.162 176.274 176.117 -0.007 0.000 1.028 142 I CA -0.287 60.976 61.300 -0.062 0.000 1.345 142 I CB 1.204 39.013 38.000 -0.318 0.000 1.407 142 I HN 0.610 nan 8.210 nan 0.000 0.501 143 D N 3.258 123.681 120.400 0.038 0.000 2.497 143 D HA 0.218 4.858 4.640 0.000 0.000 0.243 143 D C -0.178 176.150 176.300 0.047 0.000 1.039 143 D CA -0.822 53.199 54.000 0.035 0.000 1.052 143 D CB 0.663 41.488 40.800 0.040 0.000 1.344 143 D HN 0.360 nan 8.370 nan 0.000 0.553 144 N N -0.990 117.724 118.700 0.024 0.000 2.449 144 N HA -0.006 4.734 4.740 0.000 0.000 0.191 144 N C -0.251 175.277 175.510 0.030 0.000 1.161 144 N CA -0.160 52.900 53.050 0.017 0.000 0.863 144 N CB -0.105 38.378 38.487 -0.008 0.000 0.980 144 N HN 0.250 nan 8.380 nan 0.000 0.458 145 N N 1.781 120.509 118.700 0.046 0.000 2.671 145 N HA 0.061 4.801 4.740 0.000 0.000 0.274 145 N C 0.400 175.944 175.510 0.057 0.000 1.188 145 N CA 0.393 53.468 53.050 0.043 0.000 1.065 145 N CB 0.195 38.706 38.487 0.041 0.000 1.415 145 N HN 0.279 nan 8.380 nan 0.000 0.511 146 G N 1.094 109.919 108.800 0.042 0.000 2.856 146 G HA2 -0.310 3.650 3.960 0.000 0.000 0.674 146 G HA3 -0.310 3.650 3.960 0.000 0.000 0.674 146 G C 0.264 175.206 174.900 0.071 0.000 1.519 146 G CA 0.705 45.831 45.100 0.045 0.000 0.940 146 G HN 0.833 nan 8.290 nan 0.000 0.564 147 H N -0.857 118.157 119.070 -0.094 0.000 5.008 147 H HA -0.255 4.301 4.556 0.000 0.000 0.066 147 H C 0.609 175.757 175.328 -0.299 0.000 0.566 147 H CA 3.070 58.990 56.048 -0.213 0.000 1.018 147 H CB -1.594 27.974 29.762 -0.324 0.000 0.468 147 H HN 1.173 nan 8.280 nan 0.000 0.767 148 Y N 0.921 121.041 120.300 -0.300 0.000 2.453 148 Y HA 0.531 5.081 4.550 0.000 0.000 0.326 148 Y C 0.623 176.328 175.900 -0.325 0.000 1.186 148 Y CA 0.014 57.827 58.100 -0.478 0.000 1.200 148 Y CB 1.394 39.614 38.460 -0.401 0.000 1.247 148 Y HN 0.423 nan 8.280 nan 0.000 0.482 149 Q N 1.460 121.136 119.800 -0.206 0.000 2.294 149 Q HA 0.628 4.968 4.340 0.000 0.000 0.264 149 Q C -2.255 173.599 176.000 -0.244 0.000 0.992 149 Q CA -0.511 55.189 55.803 -0.171 0.000 0.747 149 Q CB 1.296 29.948 28.738 -0.143 0.000 1.262 149 Q HN 0.563 nan 8.270 nan 0.000 0.452 150 V N 4.974 124.771 119.914 -0.196 0.000 2.716 150 V HA 0.569 4.689 4.120 0.000 0.000 0.304 150 V C 0.027 176.050 176.094 -0.118 0.000 1.053 150 V CA -0.565 61.602 62.300 -0.222 0.000 0.984 150 V CB 1.648 33.383 31.823 -0.147 0.000 1.021 150 V HN 0.785 nan 8.190 nan 0.000 0.467 151 I N 3.020 123.534 120.570 -0.093 0.000 2.533 151 I HA 0.550 4.720 4.170 0.000 0.000 0.290 151 I C -1.330 174.733 176.117 -0.089 0.000 1.056 151 I CA -0.651 60.598 61.300 -0.086 0.000 1.057 151 I CB 2.333 40.284 38.000 -0.080 0.000 1.240 151 I HN 0.290 nan 8.210 nan 0.000 0.423 152 V N 4.399 124.248 119.914 -0.109 0.000 2.532 152 V HA 0.383 4.503 4.120 0.000 0.000 0.294 152 V C 0.137 176.161 176.094 -0.118 0.000 1.036 152 V CA -0.543 61.709 62.300 -0.079 0.000 0.876 152 V CB 1.651 33.474 31.823 -0.001 0.000 1.012 152 V HN 0.891 nan 8.190 nan 0.000 0.432 153 T N 1.412 115.841 114.554 -0.208 0.000 2.876 153 T HA 0.445 4.795 4.350 0.000 0.000 0.277 153 T C 0.880 175.608 174.700 0.047 0.000 0.997 153 T CA -0.665 61.354 62.100 -0.136 0.000 0.966 153 T CB 1.439 70.152 68.868 -0.257 0.000 1.312 153 T HN 0.409 nan 8.240 nan 0.000 0.598 154 R N 0.308 120.833 120.500 0.041 0.000 2.323 154 R HA 0.091 4.431 4.340 0.000 0.000 0.198 154 R C 1.466 177.813 176.300 0.078 0.000 0.988 154 R CA 0.988 57.148 56.100 0.099 0.000 1.041 154 R CB -0.162 30.160 30.300 0.036 0.000 0.926 154 R HN 0.823 nan 8.270 nan 0.000 0.476 155 S N -1.421 114.215 115.700 -0.106 0.000 2.617 155 S HA 0.113 4.583 4.470 0.000 0.000 0.278 155 S C 0.028 174.104 174.600 -0.874 0.000 1.082 155 S CA -0.836 57.080 58.200 -0.473 0.000 1.228 155 S CB 0.243 63.351 63.200 -0.153 0.000 1.130 155 S HN 0.223 nan 8.310 nan 0.000 0.621 156 F N 0.367 119.999 119.950 -0.531 0.000 2.645 156 F HA 0.863 5.390 4.527 0.000 0.000 0.310 156 F C -1.070 174.855 175.800 0.209 0.000 1.102 156 F CA -0.585 57.234 58.000 -0.302 0.000 0.952 156 F CB 1.526 40.441 39.000 -0.143 0.000 1.326 156 F HN -0.066 nan 8.300 nan 0.000 0.456 157 T N 1.416 116.182 114.554 0.355 0.000 2.886 157 T HA 0.707 5.057 4.350 0.000 0.000 0.292 157 T C -1.482 173.498 174.700 0.467 0.000 1.012 157 T CA -0.375 61.904 62.100 0.299 0.000 0.982 157 T CB 1.292 70.429 68.868 0.448 0.000 1.018 157 T HN 0.808 nan 8.240 nan 0.000 0.451 158 S N 3.679 119.548 115.700 0.282 0.000 2.521 158 S HA 0.583 5.053 4.470 0.000 0.000 0.295 158 S C -1.102 173.372 174.600 -0.209 0.000 1.098 158 S CA -0.713 57.604 58.200 0.196 0.000 0.999 158 S CB 1.376 64.720 63.200 0.240 0.000 1.034 158 S HN 0.739 nan 8.310 nan 0.000 0.483 159 L N 4.230 125.128 121.223 -0.541 0.000 2.265 159 L HA 0.621 4.961 4.340 0.000 0.000 0.289 159 L C -1.310 175.220 176.870 -0.566 0.000 1.033 159 L CA -0.412 53.819 54.840 -1.015 0.000 0.814 159 L CB 0.730 41.767 42.059 -1.703 0.000 1.203 159 L HN 0.405 nan 8.230 nan 0.000 0.423 160 V N 5.086 124.698 119.914 -0.503 0.000 2.628 160 V HA 0.394 4.514 4.120 0.000 0.000 0.306 160 V C -0.600 175.255 176.094 -0.397 0.000 1.045 160 V CA -0.396 61.734 62.300 -0.283 0.000 0.905 160 V CB 1.981 33.715 31.823 -0.149 0.000 0.997 160 V HN 0.484 nan 8.190 nan 0.000 0.436 161 F N 5.462 125.314 119.950 -0.163 0.000 2.310 161 F HA 0.369 4.896 4.527 0.000 0.000 0.365 161 F C -1.169 174.553 175.800 -0.130 0.000 1.080 161 F CA -1.811 56.079 58.000 -0.183 0.000 1.187 161 F CB 1.403 40.297 39.000 -0.178 0.000 1.465 161 F HN 0.402 nan 8.300 nan 0.000 0.496 162 P HA -0.170 nan 4.420 nan 0.000 0.220 162 P C 0.622 177.929 177.300 0.012 0.000 1.148 162 P CA 1.360 64.456 63.100 -0.007 0.000 0.803 162 P CB 0.401 32.079 31.700 -0.037 0.000 0.782 163 N N -0.216 118.495 118.700 0.019 0.000 2.398 163 N HA 0.176 4.916 4.740 0.000 0.000 0.188 163 N C 0.854 176.386 175.510 0.036 0.000 1.122 163 N CA 0.991 54.059 53.050 0.030 0.000 0.866 163 N CB -0.045 38.470 38.487 0.045 0.000 0.970 163 N HN 0.219 nan 8.380 nan 0.000 0.462 164 G N -0.105 108.720 108.800 0.043 0.000 2.907 164 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 164 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 164 G C -0.572 174.335 174.900 0.011 0.000 1.115 164 G CA -0.563 44.549 45.100 0.022 0.000 0.760 164 G HN 0.115 nan 8.290 nan 0.000 0.620 165 V N 1.988 121.866 119.914 -0.061 0.000 2.872 165 V HA 0.533 4.653 4.120 0.000 0.000 0.307 165 V C 0.905 176.940 176.094 -0.099 0.000 1.072 165 V CA 1.044 63.231 62.300 -0.188 0.000 1.148 165 V CB 1.484 33.107 31.823 -0.334 0.000 0.954 165 V HN 0.976 nan 8.190 nan 0.000 0.490 166 E N 3.212 123.365 120.200 -0.079 0.000 2.299 166 E HA 0.462 4.812 4.350 0.000 0.000 0.260 166 E C 0.694 177.264 176.600 -0.051 0.000 0.944 166 E CA -0.908 55.475 56.400 -0.027 0.000 0.815 166 E CB 1.565 31.291 29.700 0.042 0.000 1.252 166 E HN 0.643 nan 8.360 nan 0.000 0.418 167 R N 1.155 121.628 120.500 -0.045 0.000 2.082 167 R HA -0.195 4.145 4.340 0.000 0.000 0.234 167 R C 2.072 178.362 176.300 -0.017 0.000 1.136 167 R CA 2.379 58.449 56.100 -0.050 0.000 0.935 167 R CB -0.663 29.608 30.300 -0.048 0.000 0.842 167 R HN 0.520 nan 8.270 nan 0.000 0.430 168 K N 0.533 120.935 120.400 0.003 0.000 2.228 168 K HA -0.181 4.139 4.320 0.000 0.000 0.205 168 K C 0.930 177.591 176.600 0.100 0.000 1.045 168 K CA 2.017 58.325 56.287 0.036 0.000 0.931 168 K CB -0.280 32.230 32.500 0.015 0.000 0.727 168 K HN 0.062 nan 8.250 nan 0.000 0.458 169 D N 1.463 121.929 120.400 0.109 0.000 2.309 169 D HA -0.003 4.637 4.640 0.000 0.000 0.212 169 D C 0.619 177.024 176.300 0.175 0.000 0.968 169 D CA 0.969 55.089 54.000 0.200 0.000 0.882 169 D CB -0.139 40.633 40.800 -0.047 0.000 0.918 169 D HN 0.477 nan 8.370 nan 0.000 0.503 170 A N -0.199 122.662 122.820 0.069 0.000 2.406 170 A HA 0.537 4.857 4.320 0.000 0.000 0.243 170 A C 1.049 178.686 177.584 0.089 0.000 1.082 170 A CA 0.697 52.764 52.037 0.050 0.000 0.786 170 A CB 0.443 19.442 19.000 -0.003 0.000 1.029 170 A HN 0.314 nan 8.150 nan 0.000 0.495 171 G N -0.943 107.849 108.800 -0.013 0.000 2.320 171 G HA2 0.353 4.313 3.960 0.000 0.000 0.274 171 G HA3 0.353 4.313 3.960 0.000 0.000 0.274 171 G C -1.129 173.541 174.900 -0.383 0.000 1.324 171 G CA -0.777 44.248 45.100 -0.125 0.000 0.957 171 G HN 0.783 nan 8.290 nan 0.000 0.481 172 F N 0.767 120.697 119.950 -0.034 0.000 2.426 172 F HA 0.684 5.211 4.527 0.000 0.000 0.348 172 F C -0.216 175.492 175.800 -0.153 0.000 1.124 172 F CA -0.508 57.501 58.000 0.015 0.000 1.008 172 F CB 1.655 40.665 39.000 0.017 0.000 1.139 172 F HN 0.381 nan 8.300 nan 0.000 0.452 173 Y N 1.918 122.383 120.300 0.275 0.000 2.361 173 Y HA 0.637 5.187 4.550 0.000 0.000 0.332 173 Y C -0.302 175.749 175.900 0.251 0.000 1.101 173 Y CA -1.089 57.192 58.100 0.303 0.000 1.137 173 Y CB 1.725 40.429 38.460 0.408 0.000 1.207 173 Y HN 0.177 nan 8.280 nan 0.000 0.463 174 V N 4.435 124.512 119.914 0.272 0.000 2.407 174 V HA 0.304 4.424 4.120 0.000 0.000 0.291 174 V C -0.683 175.321 176.094 -0.149 0.000 1.018 174 V CA -0.859 61.480 62.300 0.065 0.000 0.842 174 V CB 1.508 33.342 31.823 0.018 0.000 0.996 174 V HN 0.564 nan 8.190 nan 0.000 0.426 175 V N 5.895 125.554 119.914 -0.424 0.000 2.481 175 V HA 0.641 4.761 4.120 0.000 0.000 0.286 175 V C -0.347 175.466 176.094 -0.468 0.000 1.042 175 V CA -0.070 61.714 62.300 -0.859 0.000 0.928 175 V CB 1.432 32.417 31.823 -1.396 0.000 0.986 175 V HN 1.056 nan 8.190 nan 0.000 0.462 176 C N 6.497 125.537 119.300 -0.433 0.000 2.482 176 C HA 0.909 5.369 4.460 0.000 0.000 0.317 176 C C 0.009 174.823 174.990 -0.294 0.000 1.197 176 C CA 0.018 58.867 59.018 -0.282 0.000 1.432 176 C CB 0.521 28.143 27.740 -0.197 0.000 2.062 176 C HN 1.263 nan 8.230 nan 0.000 0.471 177 A N 5.594 128.261 122.820 -0.256 0.000 2.343 177 A HA 0.868 5.188 4.320 0.000 0.000 0.316 177 A C -1.022 176.449 177.584 -0.189 0.000 1.104 177 A CA -0.492 51.374 52.037 -0.285 0.000 0.768 177 A CB 0.779 19.574 19.000 -0.342 0.000 1.213 177 A HN 0.882 nan 8.150 nan 0.000 0.456 178 K N 1.620 121.915 120.400 -0.174 0.000 2.469 178 K HA 0.600 4.920 4.320 0.000 0.000 0.254 178 K C -1.208 175.335 176.600 -0.095 0.000 0.939 178 K CA -0.906 55.313 56.287 -0.114 0.000 0.812 178 K CB 2.537 34.975 32.500 -0.104 0.000 1.301 178 K HN 0.890 nan 8.250 nan 0.000 0.433 179 N N -0.024 118.643 118.700 -0.056 0.000 2.823 179 N HA 0.232 4.972 4.740 0.000 0.000 0.251 179 N C 0.153 175.615 175.510 -0.080 0.000 1.392 179 N CA -0.864 52.166 53.050 -0.033 0.000 0.864 179 N CB 0.893 39.408 38.487 0.047 0.000 1.481 179 N HN 0.222 nan 8.380 nan 0.000 0.508 180 R N -0.240 120.148 120.500 -0.188 0.000 2.244 180 R HA -0.047 4.293 4.340 0.000 0.000 0.252 180 R C 0.226 176.135 176.300 -0.652 0.000 1.177 180 R CA 1.402 57.216 56.100 -0.477 0.000 1.004 180 R CB -0.897 28.962 30.300 -0.736 0.000 0.873 180 R HN 0.674 nan 8.270 nan 0.000 0.469 181 F N -1.483 118.460 119.950 -0.012 0.000 2.678 181 F HA 0.388 4.915 4.527 0.000 0.000 0.305 181 F C 1.092 176.886 175.800 -0.009 0.000 1.090 181 F CA 0.309 58.306 58.000 -0.005 0.000 1.272 181 F CB 0.898 39.901 39.000 0.004 0.000 1.060 181 F HN -0.017 nan 8.300 nan 0.000 0.576 182 G N 0.290 109.140 108.800 0.084 0.000 2.361 182 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 182 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 182 G C -1.837 173.064 174.900 0.001 0.000 1.544 182 G CA -0.875 44.253 45.100 0.048 0.000 0.860 182 G HN -0.057 nan 8.290 nan 0.000 0.610 183 I N 0.706 121.266 120.570 -0.017 0.000 2.582 183 I HA 0.506 4.676 4.170 0.000 0.000 0.292 183 I C -1.359 174.729 176.117 -0.049 0.000 1.066 183 I CA -0.711 60.561 61.300 -0.046 0.000 1.053 183 I CB 2.556 40.524 38.000 -0.053 0.000 1.241 183 I HN 0.454 nan 8.210 nan 0.000 0.421 184 D N 4.325 124.680 120.400 -0.075 0.000 2.738 184 D HA 0.481 5.121 4.640 0.000 0.000 0.237 184 D C -1.285 174.952 176.300 -0.105 0.000 1.123 184 D CA -0.204 53.749 54.000 -0.078 0.000 0.856 184 D CB 2.290 43.042 40.800 -0.081 0.000 1.552 184 D HN 0.409 nan 8.370 nan 0.000 0.480 185 Q N 1.555 121.304 119.800 -0.085 0.000 2.421 185 Q HA 0.548 4.888 4.340 0.000 0.000 0.280 185 Q C -1.019 174.938 176.000 -0.071 0.000 1.085 185 Q CA -1.035 54.711 55.803 -0.095 0.000 0.807 185 Q CB 2.557 31.248 28.738 -0.079 0.000 1.405 185 Q HN 0.221 nan 8.270 nan 0.000 0.419 186 K N 1.307 121.657 120.400 -0.083 0.000 2.562 186 K HA 0.485 4.805 4.320 0.000 0.000 0.267 186 K C -1.369 175.222 176.600 -0.016 0.000 0.938 186 K CA -0.581 55.681 56.287 -0.042 0.000 0.840 186 K CB 2.173 34.648 32.500 -0.042 0.000 1.390 186 K HN 0.585 nan 8.250 nan 0.000 0.428 187 T N 0.785 115.374 114.554 0.059 0.000 2.855 187 T HA 0.613 4.963 4.350 0.000 0.000 0.281 187 T C -0.541 174.278 174.700 0.198 0.000 1.007 187 T CA -0.641 61.549 62.100 0.150 0.000 1.009 187 T CB 1.610 70.588 68.868 0.183 0.000 0.983 187 T HN 0.216 nan 8.240 nan 0.000 0.455 188 V N 2.324 122.406 119.914 0.279 0.000 2.638 188 V HA 0.462 4.582 4.120 0.000 0.000 0.306 188 V C -0.131 176.110 176.094 0.244 0.000 1.052 188 V CA -0.974 61.474 62.300 0.247 0.000 0.885 188 V CB 1.940 33.931 31.823 0.280 0.000 0.999 188 V HN 0.880 nan 8.190 nan 0.000 0.424 189 E N 2.970 123.233 120.200 0.104 0.000 2.216 189 E HA 0.547 4.897 4.350 0.000 0.000 0.279 189 E C -1.563 174.974 176.600 -0.105 0.000 0.997 189 E CA -0.754 55.565 56.400 -0.136 0.000 0.817 189 E CB 1.749 31.308 29.700 -0.234 0.000 1.096 189 E HN 0.522 nan 8.360 nan 0.000 0.393 190 L N 4.297 125.462 121.223 -0.095 0.000 2.307 190 L HA 0.388 4.728 4.340 0.000 0.000 0.284 190 L C -1.226 175.593 176.870 -0.084 0.000 1.023 190 L CA -0.345 54.455 54.840 -0.068 0.000 0.810 190 L CB 1.627 43.678 42.059 -0.013 0.000 1.231 190 L HN 0.465 nan 8.230 nan 0.000 0.423 191 D N 3.912 124.286 120.400 -0.043 0.000 2.453 191 D HA 0.426 5.066 4.640 0.000 0.000 0.238 191 D C -1.334 175.081 176.300 0.191 0.000 1.088 191 D CA -0.107 53.957 54.000 0.106 0.000 0.854 191 D CB 1.225 42.194 40.800 0.283 0.000 1.076 191 D HN 0.279 nan 8.370 nan 0.000 0.533 192 V N 2.540 122.488 119.914 0.056 0.000 2.398 192 V HA 0.936 5.056 4.120 0.000 0.000 0.286 192 V C 0.214 176.166 176.094 -0.236 0.000 1.026 192 V CA -0.553 61.730 62.300 -0.028 0.000 0.868 192 V CB 0.870 32.636 31.823 -0.096 0.000 0.982 192 V HN 0.765 nan 8.190 nan 0.000 0.443 193 A N 3.422 125.900 122.820 -0.569 0.000 2.610 193 A HA 0.722 5.042 4.320 0.000 0.000 0.291 193 A C -1.397 175.717 177.584 -0.784 0.000 1.086 193 A CA -0.579 50.892 52.037 -0.943 0.000 0.677 193 A CB 1.862 19.852 19.000 -1.684 0.000 1.278 193 A HN 0.638 nan 8.150 nan 0.000 0.414 194 D N -0.355 119.748 120.400 -0.495 0.000 2.440 194 D HA 0.535 5.175 4.640 0.000 0.000 0.258 194 D C -0.387 175.799 176.300 -0.190 0.000 1.092 194 D CA -0.135 53.716 54.000 -0.248 0.000 1.016 194 D CB 2.080 42.788 40.800 -0.152 0.000 1.141 194 D HN 0.261 nan 8.370 nan 0.000 0.552 195 V N 1.761 121.637 119.914 -0.063 0.000 2.834 195 V HA 0.227 4.347 4.120 0.000 0.000 0.301 195 V C -1.902 174.167 176.094 -0.041 0.000 1.066 195 V CA -1.515 60.777 62.300 -0.013 0.000 1.052 195 V CB 1.526 33.352 31.823 0.006 0.000 1.021 195 V HN 0.523 nan 8.190 nan 0.000 0.480 196 P HA 0.098 nan 4.420 nan 0.000 0.270 196 P C -0.667 176.619 177.300 -0.023 0.000 1.223 196 P CA -0.168 62.912 63.100 -0.033 0.000 0.785 196 P CB 0.372 32.048 31.700 -0.039 0.000 0.923 197 D N 1.479 121.872 120.400 -0.010 0.000 2.384 197 D HA 0.194 4.834 4.640 0.000 0.000 0.244 197 D C -2.128 174.175 176.300 0.004 0.000 1.251 197 D CA -1.003 52.994 54.000 -0.005 0.000 0.961 197 D CB -0.409 40.394 40.800 0.005 0.000 1.116 197 D HN 0.189 nan 8.370 nan 0.000 0.484 198 P HA 0.251 nan 4.420 nan 0.000 0.281 198 P C -2.443 174.869 177.300 0.020 0.000 1.249 198 P CA -1.175 61.918 63.100 -0.012 0.000 0.810 198 P CB 0.616 32.291 31.700 -0.042 0.000 1.008 199 P HA 0.113 nan 4.420 nan 0.000 0.272 199 P C -0.727 176.585 177.300 0.020 0.000 1.230 199 P CA 0.125 63.257 63.100 0.053 0.000 0.788 199 P CB 0.840 32.479 31.700 -0.101 0.000 0.949 200 R N -0.484 120.063 120.500 0.078 0.000 2.854 200 R HA 0.630 4.970 4.340 0.000 0.000 0.271 200 R C 0.004 176.366 176.300 0.104 0.000 0.994 200 R CA -0.677 55.462 56.100 0.065 0.000 0.945 200 R CB 0.505 30.839 30.300 0.056 0.000 1.194 200 R HN 0.624 nan 8.270 nan 0.000 0.476 201 G N 0.829 109.679 108.800 0.085 0.000 2.324 201 G HA2 -0.211 3.749 3.960 0.000 0.000 0.292 201 G HA3 -0.211 3.749 3.960 0.000 0.000 0.292 201 G C -0.244 174.742 174.900 0.143 0.000 1.079 201 G CA 0.084 45.243 45.100 0.097 0.000 1.026 201 G HN 0.400 nan 8.290 nan 0.000 0.506 202 V N 0.548 120.551 119.914 0.148 0.000 2.521 202 V HA 0.366 4.486 4.120 0.000 0.000 0.286 202 V C 0.739 176.931 176.094 0.163 0.000 1.034 202 V CA 0.440 62.860 62.300 0.199 0.000 1.045 202 V CB 1.083 33.000 31.823 0.157 0.000 0.974 202 V HN 0.488 nan 8.190 nan 0.000 0.480 203 K N 3.903 124.392 120.400 0.148 0.000 2.397 203 K HA 0.663 4.983 4.320 0.000 0.000 0.253 203 K C -1.052 175.586 176.600 0.063 0.000 0.932 203 K CA -0.740 55.604 56.287 0.095 0.000 0.795 203 K CB 2.445 34.979 32.500 0.057 0.000 1.159 203 K HN 0.424 nan 8.250 nan 0.000 0.424 204 V N 1.571 121.523 119.914 0.062 0.000 2.904 204 V HA 0.497 4.617 4.120 0.000 0.000 0.305 204 V C 0.189 176.285 176.094 0.003 0.000 1.067 204 V CA -0.308 61.998 62.300 0.011 0.000 1.044 204 V CB 1.285 33.149 31.823 0.068 0.000 1.050 204 V HN 1.083 nan 8.190 nan 0.000 0.475 205 S N 0.056 115.740 115.700 -0.026 0.000 2.669 205 S HA 0.321 4.791 4.470 0.000 0.000 0.266 205 S C -0.236 174.345 174.600 -0.031 0.000 1.149 205 S CA -0.204 57.984 58.200 -0.020 0.000 0.842 205 S CB 1.018 64.202 63.200 -0.028 0.000 1.160 205 S HN 0.778 nan 8.310 nan 0.000 0.487 206 D N 0.235 120.619 120.400 -0.025 0.000 2.903 206 D HA -0.159 4.481 4.640 0.000 0.000 0.228 206 D C 0.289 176.577 176.300 -0.020 0.000 1.178 206 D CA 0.837 54.820 54.000 -0.027 0.000 0.740 206 D CB -1.006 39.767 40.800 -0.045 0.000 1.077 206 D HN 0.562 nan 8.370 nan 0.000 0.419 207 V N -0.213 119.699 119.914 -0.003 0.000 3.233 207 V HA 0.060 4.180 4.120 0.000 0.000 0.290 207 V C 0.963 177.070 176.094 0.021 0.000 1.275 207 V CA 1.395 63.706 62.300 0.018 0.000 1.375 207 V CB 1.312 33.164 31.823 0.048 0.000 0.980 207 V HN 0.504 nan 8.190 nan 0.000 0.521 208 S N 2.569 118.293 115.700 0.039 0.000 2.672 208 S HA 0.426 4.896 4.470 0.000 0.000 0.271 208 S C 0.664 175.305 174.600 0.067 0.000 1.171 208 S CA -0.354 57.869 58.200 0.039 0.000 0.817 208 S CB 1.528 64.739 63.200 0.019 0.000 1.150 208 S HN 0.751 nan 8.310 nan 0.000 0.478 209 R N 1.785 122.322 120.500 0.062 0.000 2.096 209 R HA -0.029 4.311 4.340 0.000 0.000 0.235 209 R C 0.658 177.027 176.300 0.114 0.000 1.127 209 R CA 2.449 58.598 56.100 0.081 0.000 0.968 209 R CB -1.433 28.905 30.300 0.063 0.000 0.861 209 R HN 0.878 nan 8.270 nan 0.000 0.440 210 D N -0.736 119.720 120.400 0.094 0.000 2.510 210 D HA 0.053 4.693 4.640 0.000 0.000 0.234 210 D C -0.014 176.322 176.300 0.060 0.000 1.178 210 D CA 0.008 54.071 54.000 0.105 0.000 0.816 210 D CB 0.088 40.940 40.800 0.085 0.000 1.143 210 D HN 0.233 nan 8.370 nan 0.000 0.526 211 S N -0.363 115.359 115.700 0.035 0.000 2.671 211 S HA 0.775 5.245 4.470 0.000 0.000 0.299 211 S C -0.977 173.608 174.600 -0.024 0.000 1.116 211 S CA -0.479 57.712 58.200 -0.015 0.000 0.912 211 S CB 2.427 65.603 63.200 -0.041 0.000 1.130 211 S HN -0.025 nan 8.310 nan 0.000 0.501 212 V N 1.699 121.557 119.914 -0.093 0.000 3.048 212 V HA 0.520 4.640 4.120 0.000 0.000 0.303 212 V C -1.561 174.416 176.094 -0.194 0.000 1.214 212 V CA -0.945 61.274 62.300 -0.136 0.000 0.984 212 V CB 2.518 34.218 31.823 -0.205 0.000 1.054 212 V HN 0.979 nan 8.190 nan 0.000 0.430 213 N N 2.568 121.170 118.700 -0.163 0.000 2.372 213 N HA 0.818 5.559 4.740 0.000 0.000 0.291 213 N C -1.186 174.242 175.510 -0.137 0.000 1.024 213 N CA -0.336 52.625 53.050 -0.149 0.000 0.873 213 N CB 1.734 40.154 38.487 -0.113 0.000 1.206 213 N HN 0.525 nan 8.380 nan 0.000 0.486 214 L N 0.573 121.743 121.223 -0.089 0.000 2.323 214 L HA 0.767 5.107 4.340 0.000 0.000 0.265 214 L C 0.074 176.933 176.870 -0.018 0.000 1.012 214 L CA -0.752 54.090 54.840 0.003 0.000 0.820 214 L CB 2.176 44.315 42.059 0.133 0.000 1.334 214 L HN 0.630 nan 8.230 nan 0.000 0.427 215 T N -2.562 111.996 114.554 0.005 0.000 2.889 215 T HA 0.708 5.058 4.350 0.000 0.000 0.315 215 T C -1.371 173.320 174.700 -0.016 0.000 1.291 215 T CA -0.780 61.167 62.100 -0.255 0.000 1.028 215 T CB 1.638 70.366 68.868 -0.233 0.000 1.235 215 T HN 0.765 nan 8.240 nan 0.000 0.491 216 W N -0.004 121.227 121.300 -0.116 0.000 2.962 216 W HA 0.793 5.453 4.660 -0.000 0.000 0.405 216 W C -1.277 175.170 176.519 -0.120 0.000 1.121 216 W CA -0.648 56.627 57.345 -0.117 0.000 1.164 216 W CB 0.215 29.580 29.460 -0.159 0.000 1.489 216 W HN 0.957 nan 8.180 nan 0.000 0.599 217 T N -1.697 112.967 114.554 0.183 0.000 2.900 217 T HA 0.465 4.815 4.350 0.000 0.000 0.295 217 T C -0.491 174.333 174.700 0.206 0.000 1.044 217 T CA -0.904 61.251 62.100 0.091 0.000 0.995 217 T CB 2.096 70.999 68.868 0.058 0.000 1.072 217 T HN 0.562 nan 8.240 nan 0.000 0.473 218 E N 2.039 122.348 120.200 0.181 0.000 2.492 218 E HA 0.110 4.460 4.350 0.000 0.000 0.266 218 E C -2.227 174.486 176.600 0.188 0.000 1.047 218 E CA -0.911 55.643 56.400 0.257 0.000 0.968 218 E CB -0.160 29.655 29.700 0.192 0.000 0.960 218 E HN 0.426 nan 8.360 nan 0.000 0.452 219 P HA -0.011 nan 4.420 nan 0.000 0.277 219 P C -0.003 177.340 177.300 0.072 0.000 1.271 219 P CA 0.016 63.181 63.100 0.109 0.000 0.795 219 P CB 0.567 32.322 31.700 0.092 0.000 1.101 220 A N 0.464 123.311 122.820 0.045 0.000 1.842 220 A HA -0.097 4.223 4.320 0.000 0.000 0.217 220 A C 1.214 178.812 177.584 0.023 0.000 1.206 220 A CA 2.400 54.455 52.037 0.029 0.000 0.630 220 A CB -1.326 17.684 19.000 0.017 0.000 0.839 220 A HN 0.594 nan 8.150 nan 0.000 0.447 221 S N -1.190 114.518 115.700 0.013 0.000 2.638 221 S HA 0.460 4.930 4.470 0.000 0.000 0.302 221 S C -0.305 174.293 174.600 -0.003 0.000 1.096 221 S CA 0.134 58.334 58.200 0.001 0.000 0.953 221 S CB 1.712 64.903 63.200 -0.015 0.000 1.107 221 S HN 0.438 nan 8.310 nan 0.000 0.503 222 D N 0.144 120.535 120.400 -0.016 0.000 2.388 222 D HA 0.283 4.923 4.640 0.000 0.000 0.221 222 D C 1.336 177.600 176.300 -0.060 0.000 1.133 222 D CA 0.355 54.338 54.000 -0.027 0.000 0.831 222 D CB -0.410 40.377 40.800 -0.022 0.000 0.962 222 D HN 1.111 nan 8.370 nan 0.000 0.502 223 G N -0.802 107.955 108.800 -0.073 0.000 2.189 223 G HA2 -0.165 3.795 3.960 0.000 0.000 0.267 223 G HA3 -0.165 3.795 3.960 0.000 0.000 0.267 223 G C 1.098 175.884 174.900 -0.191 0.000 0.975 223 G CA 0.626 45.655 45.100 -0.118 0.000 0.644 223 G HN 1.402 nan 8.290 nan 0.000 0.537 224 G N -1.351 107.354 108.800 -0.158 0.000 3.038 224 G HA2 0.188 4.148 3.960 0.000 0.000 0.197 224 G HA3 0.188 4.148 3.960 0.000 0.000 0.197 224 G C 0.599 175.419 174.900 -0.134 0.000 1.925 224 G CA 1.051 46.039 45.100 -0.187 0.000 1.405 224 G HN 2.014 nan 8.290 nan 0.000 0.524 225 S N 1.589 117.194 115.700 -0.159 0.000 2.565 225 S HA 0.474 4.944 4.470 0.000 0.000 0.276 225 S C 0.609 175.213 174.600 0.007 0.000 1.326 225 S CA 0.591 58.799 58.200 0.013 0.000 1.045 225 S CB 0.906 64.255 63.200 0.250 0.000 0.918 225 S HN 0.692 nan 8.310 nan 0.000 0.505 226 K N 3.878 124.287 120.400 0.015 0.000 2.518 226 K HA 0.037 4.357 4.320 0.000 0.000 0.276 226 K C -0.273 176.312 176.600 -0.025 0.000 0.974 226 K CA 0.108 56.393 56.287 -0.003 0.000 0.986 226 K CB 0.146 32.648 32.500 0.003 0.000 0.901 226 K HN 0.661 nan 8.250 nan 0.000 0.497 227 I N 3.295 123.832 120.570 -0.054 0.000 2.496 227 I HA -0.062 4.108 4.170 0.000 0.000 0.285 227 I C 1.523 177.562 176.117 -0.130 0.000 1.080 227 I CA 0.089 61.310 61.300 -0.130 0.000 1.404 227 I CB 1.373 39.251 38.000 -0.204 0.000 1.403 227 I HN 0.838 nan 8.210 nan 0.000 0.539 228 T N 4.864 119.329 114.554 -0.149 0.000 3.034 228 T HA 0.100 4.450 4.350 0.000 0.000 0.248 228 T C 0.234 174.862 174.700 -0.121 0.000 1.040 228 T CA 0.256 62.293 62.100 -0.105 0.000 1.107 228 T CB 0.020 68.841 68.868 -0.079 0.000 0.932 228 T HN 0.858 nan 8.240 nan 0.000 0.474 229 N N -0.921 117.648 118.700 -0.218 0.000 3.533 229 N HA 0.142 4.882 4.740 0.000 0.000 0.229 229 N C -2.126 173.206 175.510 -0.296 0.000 1.418 229 N CA -0.609 52.343 53.050 -0.163 0.000 0.880 229 N CB 0.537 38.992 38.487 -0.055 0.000 1.415 229 N HN 0.101 nan 8.380 nan 0.000 0.491 230 Y N -0.075 120.241 120.300 0.026 0.000 2.485 230 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 230 Y C 0.221 176.033 175.900 -0.148 0.000 0.998 230 Y CA -0.771 57.298 58.100 -0.053 0.000 1.059 230 Y CB 1.920 40.386 38.460 0.009 0.000 1.234 230 Y HN 0.393 nan 8.280 nan 0.000 0.461 231 I N 2.642 123.183 120.570 -0.049 0.000 2.412 231 I HA 0.432 4.602 4.170 0.000 0.000 0.296 231 I C -0.972 175.009 176.117 -0.228 0.000 0.987 231 I CA -0.977 60.241 61.300 -0.136 0.000 1.180 231 I CB 1.485 39.416 38.000 -0.114 0.000 1.340 231 I HN 0.228 nan 8.210 nan 0.000 0.455 232 V N 5.994 125.762 119.914 -0.243 0.000 2.459 232 V HA 0.382 4.502 4.120 0.000 0.000 0.295 232 V C -0.315 175.746 176.094 -0.054 0.000 1.029 232 V CA -0.577 61.599 62.300 -0.207 0.000 0.874 232 V CB 1.644 33.312 31.823 -0.257 0.000 0.985 232 V HN 0.694 nan 8.190 nan 0.000 0.438 233 E N 3.804 124.021 120.200 0.029 0.000 2.234 233 E HA 0.486 4.836 4.350 0.000 0.000 0.266 233 E C -1.022 175.802 176.600 0.374 0.000 0.877 233 E CA -0.923 55.574 56.400 0.162 0.000 0.758 233 E CB 2.693 32.448 29.700 0.093 0.000 1.170 233 E HN 0.757 nan 8.360 nan 0.000 0.415 234 K N 0.335 120.909 120.400 0.290 0.000 2.156 234 K HA 0.711 5.031 4.320 0.000 0.000 0.250 234 K C -0.977 175.570 176.600 -0.088 0.000 0.955 234 K CA -0.713 55.607 56.287 0.056 0.000 0.855 234 K CB 1.856 34.306 32.500 -0.084 0.000 1.101 234 K HN 0.458 nan 8.250 nan 0.000 0.434 235 C N 2.586 121.606 119.300 -0.467 0.000 2.789 235 C HA 0.576 5.036 4.460 0.000 0.000 0.367 235 C C -0.367 174.367 174.990 -0.427 0.000 1.062 235 C CA -0.410 58.189 59.018 -0.699 0.000 1.297 235 C CB -0.103 26.496 27.740 -1.902 0.000 1.794 235 C HN 0.986 nan 8.230 nan 0.000 0.474 236 A N 4.873 127.610 122.820 -0.138 0.000 2.526 236 A HA 0.357 4.677 4.320 0.000 0.000 0.267 236 A C 1.506 178.947 177.584 -0.238 0.000 1.095 236 A CA 0.960 52.920 52.037 -0.129 0.000 0.775 236 A CB 0.126 19.059 19.000 -0.112 0.000 1.036 236 A HN 1.542 nan 8.150 nan 0.000 0.510 237 T N 0.619 115.034 114.554 -0.231 0.000 2.802 237 T HA -0.276 4.074 4.350 0.000 0.000 0.269 237 T C 1.756 176.363 174.700 -0.155 0.000 1.062 237 T CA 2.249 64.235 62.100 -0.190 0.000 1.133 237 T CB -0.892 67.897 68.868 -0.131 0.000 0.852 237 T HN 1.044 nan 8.240 nan 0.000 0.485 238 T N 0.264 114.727 114.554 -0.153 0.000 2.962 238 T HA 0.305 4.655 4.350 0.000 0.000 0.270 238 T C 0.612 175.250 174.700 -0.104 0.000 1.088 238 T CA 0.609 62.639 62.100 -0.116 0.000 1.127 238 T CB -0.514 68.287 68.868 -0.112 0.000 0.883 238 T HN 0.749 nan 8.240 nan 0.000 0.493 239 A N 1.007 123.749 122.820 -0.129 0.000 2.530 239 A HA 0.598 4.919 4.320 0.000 0.000 0.279 239 A C -0.968 176.510 177.584 -0.177 0.000 1.109 239 A CA -0.859 51.108 52.037 -0.117 0.000 0.763 239 A CB 1.092 20.044 19.000 -0.080 0.000 1.257 239 A HN 0.328 nan 8.150 nan 0.000 0.424 240 E N 1.651 121.753 120.200 -0.163 0.000 2.161 240 E HA 0.295 4.645 4.350 0.000 0.000 0.263 240 E C 0.211 176.702 176.600 -0.181 0.000 1.185 240 E CA 0.642 56.911 56.400 -0.217 0.000 0.938 240 E CB -0.037 29.603 29.700 -0.099 0.000 1.023 240 E HN 0.466 nan 8.360 nan 0.000 0.433 241 R N 3.709 124.028 120.500 -0.301 0.000 3.146 241 R HA 0.073 4.413 4.340 0.000 0.000 0.235 241 R C -1.385 174.833 176.300 -0.137 0.000 1.624 241 R CA -0.545 55.480 56.100 -0.126 0.000 0.995 241 R CB -0.023 30.241 30.300 -0.061 0.000 1.490 241 R HN 0.415 nan 8.270 nan 0.000 0.434 242 W N 3.897 125.185 121.300 -0.020 0.000 2.160 242 W HA 0.293 4.953 4.660 0.000 0.000 0.352 242 W C 0.303 176.807 176.519 -0.025 0.000 1.288 242 W CA 0.152 57.479 57.345 -0.029 0.000 1.279 242 W CB 0.393 29.833 29.460 -0.034 0.000 1.181 242 W HN 0.259 nan 8.180 nan 0.000 0.593 243 L N 2.211 123.582 121.223 0.246 0.000 2.482 243 L HA 0.404 4.744 4.340 0.000 0.000 0.263 243 L C -0.108 176.827 176.870 0.109 0.000 0.957 243 L CA -1.449 53.465 54.840 0.123 0.000 0.836 243 L CB 1.626 43.719 42.059 0.057 0.000 1.324 243 L HN 0.230 nan 8.230 nan 0.000 0.406 244 R N 1.223 121.760 120.500 0.062 0.000 2.491 244 R HA 0.209 4.549 4.340 0.000 0.000 0.283 244 R C 0.302 176.621 176.300 0.031 0.000 1.072 244 R CA -0.085 56.033 56.100 0.029 0.000 1.048 244 R CB 1.577 31.879 30.300 0.003 0.000 0.983 244 R HN 0.471 nan 8.270 nan 0.000 0.450 245 V N 1.007 120.936 119.914 0.026 0.000 2.911 245 V HA 0.285 4.405 4.120 0.000 0.000 0.237 245 V C 0.982 177.096 176.094 0.035 0.000 1.156 245 V CA 1.357 63.694 62.300 0.061 0.000 1.180 245 V CB 0.650 32.555 31.823 0.137 0.000 0.932 245 V HN 0.981 nan 8.190 nan 0.000 0.483 246 G N -0.875 107.852 108.800 -0.122 0.000 2.428 246 G HA2 0.534 4.494 3.960 0.000 0.000 0.304 246 G HA3 0.534 4.494 3.960 0.000 0.000 0.304 246 G C -1.989 172.689 174.900 -0.369 0.000 1.303 246 G CA -0.477 44.487 45.100 -0.227 0.000 0.825 246 G HN 0.094 nan 8.290 nan 0.000 0.484 247 Q N -1.251 118.359 119.800 -0.316 0.000 2.389 247 Q HA 0.735 5.075 4.340 0.000 0.000 0.277 247 Q C -0.771 175.177 176.000 -0.086 0.000 1.082 247 Q CA -0.639 55.056 55.803 -0.180 0.000 0.810 247 Q CB 2.679 31.379 28.738 -0.064 0.000 1.374 247 Q HN 1.233 nan 8.270 nan 0.000 0.422 248 A N 1.127 123.989 122.820 0.071 0.000 2.574 248 A HA 0.512 4.832 4.320 0.000 0.000 0.297 248 A C -0.492 177.268 177.584 0.292 0.000 1.062 248 A CA -0.597 51.570 52.037 0.216 0.000 0.686 248 A CB 1.447 20.655 19.000 0.348 0.000 1.285 248 A HN 0.831 nan 8.150 nan 0.000 0.403 249 R N 0.090 120.721 120.500 0.219 0.000 2.075 249 R HA 0.036 4.376 4.340 0.000 0.000 0.226 249 R C 0.057 176.530 176.300 0.287 0.000 1.114 249 R CA 0.845 57.066 56.100 0.201 0.000 0.972 249 R CB -0.032 30.334 30.300 0.110 0.000 0.869 249 R HN 0.756 nan 8.270 nan 0.000 0.437 250 E N 0.323 120.639 120.200 0.192 0.000 2.371 250 E HA 0.013 4.363 4.350 0.000 0.000 0.257 250 E C 0.014 176.577 176.600 -0.061 0.000 1.134 250 E CA 0.256 56.702 56.400 0.077 0.000 0.919 250 E CB 0.847 30.531 29.700 -0.027 0.000 1.025 250 E HN 0.101 nan 8.360 nan 0.000 0.438 251 T N 0.875 115.212 114.554 -0.362 0.000 3.609 251 T HA 0.149 4.499 4.350 0.000 0.000 0.245 251 T C 0.086 173.633 174.700 -1.921 0.000 0.980 251 T CA -0.230 61.158 62.100 -1.186 0.000 0.940 251 T CB -1.049 67.313 68.868 -0.844 0.000 1.105 251 T HN 0.383 nan 8.240 nan 0.000 0.627 252 R N -0.903 118.800 120.500 -1.328 0.000 2.629 252 R HA 0.638 4.978 4.340 0.000 0.000 0.266 252 R C -2.275 173.904 176.300 -0.202 0.000 1.051 252 R CA -1.146 54.416 56.100 -0.898 0.000 0.895 252 R CB 1.231 31.252 30.300 -0.465 0.000 1.246 252 R HN 0.149 nan 8.270 nan 0.000 0.459 253 Y N 0.256 120.495 120.300 -0.102 0.000 2.581 253 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 253 Y C -1.504 174.397 175.900 0.003 0.000 1.108 253 Y CA -0.463 57.678 58.100 0.069 0.000 1.033 253 Y CB 2.947 41.579 38.460 0.286 0.000 1.318 253 Y HN 0.736 nan 8.280 nan 0.000 0.459 254 T N 4.933 119.075 114.554 -0.687 0.000 2.770 254 T HA 0.486 4.836 4.350 0.000 0.000 0.297 254 T C -0.727 173.581 174.700 -0.654 0.000 0.997 254 T CA -0.454 61.339 62.100 -0.512 0.000 0.949 254 T CB 0.351 68.997 68.868 -0.370 0.000 0.941 254 T HN 0.429 nan 8.240 nan 0.000 0.457 255 V N 5.744 125.474 119.914 -0.306 0.000 2.834 255 V HA 0.595 4.715 4.120 0.000 0.000 0.301 255 V C 0.551 176.577 176.094 -0.113 0.000 1.066 255 V CA -0.322 61.912 62.300 -0.110 0.000 1.052 255 V CB 0.784 32.591 31.823 -0.027 0.000 1.021 255 V HN 0.861 nan 8.190 nan 0.000 0.480 256 I N -0.547 119.990 120.570 -0.055 0.000 3.560 256 I HA 0.632 4.802 4.170 0.000 0.000 0.308 256 I C -0.176 175.912 176.117 -0.049 0.000 1.202 256 I CA -1.192 60.076 61.300 -0.053 0.000 1.023 256 I CB 1.672 39.640 38.000 -0.054 0.000 1.347 256 I HN 0.481 nan 8.210 nan 0.000 0.467 257 N N 0.788 119.467 118.700 -0.034 0.000 2.727 257 N HA -0.138 4.602 4.740 0.000 0.000 0.249 257 N C -1.095 174.344 175.510 -0.119 0.000 1.048 257 N CA 0.849 53.869 53.050 -0.050 0.000 0.714 257 N CB -1.463 36.991 38.487 -0.055 0.000 0.959 257 N HN 0.452 nan 8.380 nan 0.000 0.544 258 L N -1.098 120.092 121.223 -0.056 0.000 2.387 258 L HA 0.400 4.740 4.340 0.000 0.000 0.266 258 L C 1.123 178.112 176.870 0.198 0.000 1.059 258 L CA -0.842 53.987 54.840 -0.018 0.000 0.801 258 L CB 0.349 42.431 42.059 0.039 0.000 1.223 258 L HN -0.098 nan 8.230 nan 0.000 0.456 259 F N 0.586 120.763 119.950 0.378 0.000 2.615 259 F HA 0.198 4.725 4.527 0.000 0.000 0.297 259 F C 1.392 177.264 175.800 0.121 0.000 1.124 259 F CA 0.283 58.400 58.000 0.194 0.000 1.451 259 F CB -0.619 38.453 39.000 0.120 0.000 1.103 259 F HN 0.609 nan 8.300 nan 0.000 0.569 260 G N -0.132 108.876 108.800 0.346 0.000 2.764 260 G HA2 0.200 4.160 3.960 0.000 0.000 0.686 260 G HA3 0.200 4.160 3.960 0.000 0.000 0.686 260 G C 0.483 175.449 174.900 0.110 0.000 1.258 260 G CA 0.292 45.508 45.100 0.194 0.000 0.846 260 G HN 0.974 nan 8.290 nan 0.000 0.596 261 K N -1.476 118.966 120.400 0.069 0.000 3.077 261 K HA 0.128 4.448 4.320 0.000 0.000 0.264 261 K C 0.707 177.293 176.600 -0.023 0.000 1.008 261 K CA 3.154 59.453 56.287 0.019 0.000 0.740 261 K CB -2.175 30.327 32.500 0.003 0.000 1.273 261 K HN 2.363 nan 8.250 nan 0.000 0.477 262 T N -0.462 114.066 114.554 -0.042 0.000 2.933 262 T HA 0.580 4.930 4.350 0.000 0.000 0.305 262 T C -0.416 174.134 174.700 -0.251 0.000 1.092 262 T CA 0.064 62.042 62.100 -0.204 0.000 1.008 262 T CB 1.933 70.566 68.868 -0.393 0.000 1.102 262 T HN 0.699 nan 8.240 nan 0.000 0.469 263 S N 1.968 117.509 115.700 -0.264 0.000 2.439 263 S HA 0.571 5.041 4.470 0.000 0.000 0.282 263 S C -1.234 173.207 174.600 -0.265 0.000 1.170 263 S CA -0.447 57.653 58.200 -0.166 0.000 1.054 263 S CB -0.223 62.913 63.200 -0.106 0.000 0.956 263 S HN 0.544 nan 8.310 nan 0.000 0.490 264 Y N 2.520 122.771 120.300 -0.083 0.000 2.524 264 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 264 Y C 0.542 176.191 175.900 -0.419 0.000 1.012 264 Y CA -1.018 56.911 58.100 -0.285 0.000 1.068 264 Y CB 1.814 40.108 38.460 -0.276 0.000 1.249 264 Y HN 0.476 nan 8.280 nan 0.000 0.468 265 Q N 1.799 121.298 119.800 -0.502 0.000 2.397 265 Q HA 0.534 4.874 4.340 0.000 0.000 0.275 265 Q C -1.916 173.692 176.000 -0.653 0.000 1.090 265 Q CA -0.907 54.650 55.803 -0.410 0.000 0.809 265 Q CB 2.888 31.521 28.738 -0.174 0.000 1.362 265 Q HN 0.538 nan 8.270 nan 0.000 0.431 266 F N 0.994 121.129 119.950 0.309 0.000 2.565 266 F HA 0.588 5.115 4.527 0.000 0.000 0.313 266 F C 0.001 175.947 175.800 0.242 0.000 1.091 266 F CA -0.941 57.255 58.000 0.326 0.000 0.915 266 F CB 1.629 40.731 39.000 0.169 0.000 1.208 266 F HN 0.369 nan 8.300 nan 0.000 0.453 267 R N 1.023 121.659 120.500 0.228 0.000 2.808 267 R HA 0.936 5.276 4.340 0.000 0.000 0.272 267 R C -2.357 173.810 176.300 -0.222 0.000 0.995 267 R CA -0.776 55.250 56.100 -0.123 0.000 0.917 267 R CB 1.944 31.932 30.300 -0.520 0.000 1.217 267 R HN 0.526 nan 8.270 nan 0.000 0.471 268 V N 2.505 122.217 119.914 -0.338 0.000 2.823 268 V HA 0.557 4.677 4.120 0.000 0.000 0.312 268 V C -0.308 175.573 176.094 -0.355 0.000 1.072 268 V CA -0.879 61.120 62.300 -0.502 0.000 0.937 268 V CB 2.126 33.321 31.823 -1.047 0.000 1.013 268 V HN 0.649 nan 8.190 nan 0.000 0.430 269 I N 2.695 123.103 120.570 -0.271 0.000 2.498 269 I HA 0.724 4.894 4.170 0.000 0.000 0.290 269 I C 0.151 176.253 176.117 -0.024 0.000 1.032 269 I CA -0.642 60.572 61.300 -0.144 0.000 1.073 269 I CB 1.989 39.903 38.000 -0.144 0.000 1.251 269 I HN 0.685 nan 8.210 nan 0.000 0.426 270 A N 5.510 128.335 122.820 0.010 0.000 2.310 270 A HA 0.687 5.007 4.320 0.000 0.000 0.299 270 A C -0.474 177.030 177.584 -0.134 0.000 1.147 270 A CA -0.265 51.739 52.037 -0.055 0.000 0.818 270 A CB 1.120 20.140 19.000 0.034 0.000 1.096 270 A HN 0.803 nan 8.150 nan 0.000 0.495 271 E N 1.020 121.090 120.200 -0.217 0.000 2.393 271 E HA 0.541 4.891 4.350 0.000 0.000 0.273 271 E C -1.288 175.239 176.600 -0.122 0.000 0.918 271 E CA -0.724 55.596 56.400 -0.133 0.000 0.773 271 E CB 1.610 31.242 29.700 -0.113 0.000 1.275 271 E HN 0.868 nan 8.360 nan 0.000 0.451 272 N N 1.142 119.813 118.700 -0.049 0.000 3.243 272 N HA 0.129 4.869 4.740 0.000 0.000 0.280 272 N C 0.107 175.626 175.510 0.015 0.000 1.545 272 N CA -0.635 52.410 53.050 -0.010 0.000 0.854 272 N CB 0.350 38.859 38.487 0.036 0.000 1.612 272 N HN 0.420 nan 8.380 nan 0.000 0.577 273 K N -0.183 120.232 120.400 0.025 0.000 2.173 273 K HA 0.003 4.323 4.320 0.000 0.000 0.207 273 K C 0.846 177.286 176.600 -0.266 0.000 1.046 273 K CA 1.860 58.061 56.287 -0.143 0.000 0.929 273 K CB -0.639 31.731 32.500 -0.217 0.000 0.720 273 K HN 0.536 nan 8.250 nan 0.000 0.453 274 F N -0.934 118.967 119.950 -0.081 0.000 2.664 274 F HA 0.250 4.777 4.527 0.000 0.000 0.296 274 F C 1.420 177.187 175.800 -0.054 0.000 1.125 274 F CA 0.597 58.563 58.000 -0.056 0.000 1.444 274 F CB 0.623 39.597 39.000 -0.044 0.000 1.114 274 F HN 0.271 nan 8.300 nan 0.000 0.576 275 G N -0.062 108.785 108.800 0.080 0.000 2.325 275 G HA2 0.088 4.048 3.960 0.000 0.000 0.285 275 G HA3 0.088 4.048 3.960 0.000 0.000 0.285 275 G C -1.530 173.369 174.900 -0.002 0.000 1.303 275 G CA -1.202 43.909 45.100 0.019 0.000 0.970 275 G HN -0.040 nan 8.290 nan 0.000 0.490 276 L N 1.133 122.343 121.223 -0.021 0.000 2.357 276 L HA 0.613 4.953 4.340 0.000 0.000 0.273 276 L C 1.316 178.163 176.870 -0.039 0.000 1.080 276 L CA -0.433 54.382 54.840 -0.042 0.000 0.803 276 L CB 1.474 43.500 42.059 -0.054 0.000 1.174 276 L HN 0.870 nan 8.230 nan 0.000 0.443 277 S N 1.294 116.963 115.700 -0.050 0.000 2.681 277 S HA 0.442 4.912 4.470 0.000 0.000 0.270 277 S C 0.024 174.585 174.600 -0.065 0.000 1.209 277 S CA -0.985 57.187 58.200 -0.048 0.000 0.988 277 S CB 1.291 64.466 63.200 -0.042 0.000 1.006 277 S HN 0.363 nan 8.310 nan 0.000 0.558 278 K N 0.919 121.281 120.400 -0.064 0.000 2.187 278 K HA 0.415 4.735 4.320 0.000 0.000 0.247 278 K C -2.458 174.074 176.600 -0.114 0.000 1.019 278 K CA -1.794 54.444 56.287 -0.082 0.000 0.893 278 K CB -0.654 31.806 32.500 -0.067 0.000 1.025 278 K HN 0.439 nan 8.250 nan 0.000 0.500 279 P HA 0.110 nan 4.420 nan 0.000 0.278 279 P C -0.361 176.836 177.300 -0.171 0.000 1.266 279 P CA -0.375 62.599 63.100 -0.211 0.000 0.807 279 P CB 0.709 32.209 31.700 -0.332 0.000 1.094 280 S N -0.447 115.143 115.700 -0.183 0.000 2.641 280 S HA 0.297 4.767 4.470 0.000 0.000 0.261 280 S C 0.134 174.667 174.600 -0.112 0.000 1.257 280 S CA -0.373 57.752 58.200 -0.125 0.000 0.983 280 S CB 0.037 63.157 63.200 -0.133 0.000 0.990 280 S HN 0.272 nan 8.310 nan 0.000 0.572 281 E N 1.722 121.893 120.200 -0.049 0.000 2.354 281 E HA 0.409 4.759 4.350 0.000 0.000 0.269 281 E C -2.479 174.132 176.600 0.019 0.000 1.036 281 E CA -1.884 54.509 56.400 -0.012 0.000 0.876 281 E CB 0.321 30.032 29.700 0.017 0.000 1.009 281 E HN 0.426 nan 8.360 nan 0.000 0.416 282 P HA 0.041 nan 4.420 nan 0.000 0.271 282 P C -0.910 176.498 177.300 0.179 0.000 1.216 282 P CA -0.290 62.919 63.100 0.181 0.000 0.776 282 P CB 0.756 32.662 31.700 0.343 0.000 0.881 283 S N 1.928 117.765 115.700 0.229 0.000 2.576 283 S HA 0.081 4.551 4.470 0.000 0.000 0.272 283 S C 0.334 175.052 174.600 0.195 0.000 1.352 283 S CA -0.660 57.672 58.200 0.221 0.000 1.021 283 S CB 0.105 63.495 63.200 0.317 0.000 0.887 283 S HN 0.333 nan 8.310 nan 0.000 0.542 284 E N 2.280 122.573 120.200 0.156 0.000 2.452 284 E HA 0.150 4.500 4.350 0.000 0.000 0.261 284 E C -2.184 174.501 176.600 0.142 0.000 0.987 284 E CA -1.463 55.010 56.400 0.123 0.000 0.926 284 E CB -0.314 29.446 29.700 0.099 0.000 0.934 284 E HN 0.473 nan 8.360 nan 0.000 0.452 285 P HA -0.008 nan 4.420 nan 0.000 0.266 285 P C -0.369 176.999 177.300 0.114 0.000 1.195 285 P CA 0.288 63.442 63.100 0.089 0.000 0.768 285 P CB 0.565 32.286 31.700 0.036 0.000 0.838 286 T N -0.251 114.394 114.554 0.152 0.000 2.864 286 T HA 0.737 5.087 4.350 0.000 0.000 0.299 286 T C -0.659 174.131 174.700 0.151 0.000 1.166 286 T CA -0.834 61.359 62.100 0.155 0.000 1.007 286 T CB 0.925 69.912 68.868 0.198 0.000 1.219 286 T HN 0.141 nan 8.240 nan 0.000 0.506 287 I N 1.510 122.151 120.570 0.119 0.000 2.603 287 I HA 0.367 4.537 4.170 0.000 0.000 0.300 287 I C 0.310 176.505 176.117 0.130 0.000 1.017 287 I CA -1.229 60.129 61.300 0.097 0.000 1.098 287 I CB 2.456 40.480 38.000 0.040 0.000 1.279 287 I HN 0.864 nan 8.210 nan 0.000 0.437 288 T N 2.573 117.218 114.554 0.152 0.000 3.182 288 T HA 0.179 4.529 4.350 0.000 0.000 0.274 288 T C 0.055 174.817 174.700 0.102 0.000 0.997 288 T CA -0.717 61.482 62.100 0.164 0.000 1.082 288 T CB -0.843 68.168 68.868 0.238 0.000 1.005 288 T HN 0.640 nan 8.240 nan 0.000 0.688 289 K N 1.585 122.033 120.400 0.080 0.000 2.148 289 K HA 0.576 4.896 4.320 0.000 0.000 0.239 289 K C 0.063 176.691 176.600 0.047 0.000 1.018 289 K CA -0.878 55.442 56.287 0.055 0.000 0.923 289 K CB 1.328 33.854 32.500 0.044 0.000 1.117 289 K HN 0.519 nan 8.250 nan 0.000 0.477 290 E N 0.000 120.221 120.200 0.035 0.000 2.725 290 E HA 0.000 4.350 4.350 0.000 0.000 0.291 290 E CA 0.000 56.417 56.400 0.028 0.000 0.976 290 E CB 0.000 29.715 29.700 0.024 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440