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 1wio_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTCTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYICEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQC RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTCT VLQNQKKVEF KIDIVVLAFQ KASSIVYKKE GEQVEFSFPL DATA SEQUENCE AFTVEKLTGS GELWWQAERA SSSKSWITFD LKNKEVSVKR VTQDPKLQMG DATA SEQUENCE KKLPLHLTLP QALPQYAGSG NLTLALEAKT GKLHQEVNLV VMRATQLQKN DATA SEQUENCE LTCEVWGPTS PKLMLSLKLE NKEAKVSKRE KAVWVLNPEA GMWQCLLSDS DATA SEQUENCE GQVLLESNIK VLP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.066 0.000 0.988 1 K CA 0.000 56.322 56.287 0.059 0.000 0.838 1 K CB 0.000 32.541 32.500 0.069 0.000 1.064 2 K N 2.713 123.161 120.400 0.080 0.000 2.351 2 K HA 0.197 4.517 4.320 0.000 0.000 0.287 2 K C -0.175 176.475 176.600 0.084 0.000 1.068 2 K CA -0.046 56.290 56.287 0.082 0.000 0.998 2 K CB -0.061 32.501 32.500 0.104 0.000 0.968 2 K HN 0.192 nan 8.250 nan 0.000 0.464 3 V N 2.602 122.558 119.914 0.070 0.000 2.284 3 V HA 0.220 4.340 4.120 0.000 0.000 0.274 3 V C -0.074 176.058 176.094 0.064 0.000 1.023 3 V CA -1.087 61.257 62.300 0.072 0.000 0.808 3 V CB 0.757 32.624 31.823 0.073 0.000 1.035 3 V HN 0.387 nan 8.190 nan 0.000 0.445 4 V N 5.641 125.588 119.914 0.055 0.000 2.547 4 V HA 0.569 4.689 4.120 0.000 0.000 0.299 4 V C 0.103 176.228 176.094 0.052 0.000 1.040 4 V CA -0.614 61.710 62.300 0.039 0.000 0.913 4 V CB 1.873 33.702 31.823 0.009 0.000 0.992 4 V HN 0.682 nan 8.190 nan 0.000 0.449 5 L N 2.709 123.972 121.223 0.068 0.000 2.358 5 L HA 0.998 5.338 4.340 0.000 0.000 0.268 5 L C 0.610 177.519 176.870 0.064 0.000 1.032 5 L CA -0.356 54.556 54.840 0.121 0.000 0.805 5 L CB 1.611 43.791 42.059 0.202 0.000 1.253 5 L HN 0.817 nan 8.230 nan 0.000 0.452 6 G N 0.101 108.954 108.800 0.088 0.000 2.682 6 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 6 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 6 G C -1.787 173.171 174.900 0.096 0.000 1.425 6 G CA -0.685 44.440 45.100 0.041 0.000 0.807 6 G HN 0.451 nan 8.290 nan 0.000 0.482 7 K N 0.367 120.814 120.400 0.077 0.000 2.203 7 K HA 0.404 4.724 4.320 0.000 0.000 0.251 7 K C -0.224 176.460 176.600 0.140 0.000 0.944 7 K CA -0.901 55.493 56.287 0.179 0.000 0.829 7 K CB 2.750 35.335 32.500 0.143 0.000 1.125 7 K HN 0.485 nan 8.250 nan 0.000 0.430 8 K N 0.793 121.294 120.400 0.168 0.000 2.484 8 K HA -0.048 4.273 4.320 0.000 0.000 0.280 8 K C 0.754 177.394 176.600 0.068 0.000 1.013 8 K CA 1.303 57.643 56.287 0.087 0.000 1.029 8 K CB 0.034 32.574 32.500 0.067 0.000 0.902 8 K HN 0.798 nan 8.250 nan 0.000 0.481 9 G N 3.042 111.864 108.800 0.038 0.000 2.257 9 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 9 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 9 G C 0.433 175.348 174.900 0.025 0.000 0.984 9 G CA 0.671 45.787 45.100 0.027 0.000 0.626 9 G HN 0.806 nan 8.290 nan 0.000 0.540 10 D N 0.394 120.815 120.400 0.035 0.000 2.158 10 D HA 0.565 5.205 4.640 0.000 0.000 0.275 10 D C 1.325 177.626 176.300 0.001 0.000 1.170 10 D CA 1.408 55.422 54.000 0.023 0.000 1.007 10 D CB 0.429 41.247 40.800 0.030 0.000 1.144 10 D HN 0.795 nan 8.370 nan 0.000 0.509 11 T N -2.934 111.612 114.554 -0.013 0.000 2.762 11 T HA 0.615 4.965 4.350 0.000 0.000 0.301 11 T C -0.971 173.703 174.700 -0.043 0.000 1.299 11 T CA -0.431 61.650 62.100 -0.031 0.000 1.005 11 T CB 0.784 69.633 68.868 -0.031 0.000 1.377 11 T HN 0.478 nan 8.240 nan 0.000 0.504 12 V N -1.771 118.102 119.914 -0.067 0.000 3.204 12 V HA 0.809 4.929 4.120 0.000 0.000 0.298 12 V C -1.317 174.718 176.094 -0.098 0.000 1.328 12 V CA -1.030 61.223 62.300 -0.077 0.000 1.035 12 V CB 1.670 33.438 31.823 -0.093 0.000 1.095 12 V HN 1.275 nan 8.190 nan 0.000 0.442 13 E N 1.712 121.865 120.200 -0.080 0.000 2.185 13 E HA 0.596 4.946 4.350 0.000 0.000 0.261 13 E C -1.887 174.675 176.600 -0.063 0.000 0.879 13 E CA -0.876 55.481 56.400 -0.073 0.000 0.756 13 E CB 1.837 31.517 29.700 -0.033 0.000 1.152 13 E HN 0.679 nan 8.360 nan 0.000 0.416 14 L N 4.350 125.511 121.223 -0.104 0.000 2.265 14 L HA 0.251 4.591 4.340 0.000 0.000 0.288 14 L C 0.282 177.268 176.870 0.194 0.000 1.058 14 L CA -0.008 54.810 54.840 -0.037 0.000 0.809 14 L CB 1.204 43.052 42.059 -0.351 0.000 1.179 14 L HN 0.579 nan 8.230 nan 0.000 0.429 15 T N -0.343 114.330 114.554 0.198 0.000 2.828 15 T HA 0.498 4.848 4.350 0.000 0.000 0.290 15 T C -0.056 174.805 174.700 0.268 0.000 1.019 15 T CA -0.711 61.506 62.100 0.195 0.000 1.031 15 T CB 1.291 70.218 68.868 0.099 0.000 1.001 15 T HN 0.794 nan 8.240 nan 0.000 0.531 16 C N 2.061 121.445 119.300 0.141 0.000 3.224 16 C HA 0.555 5.015 4.460 0.000 0.000 0.433 16 C C -0.379 174.607 174.990 -0.008 0.000 0.960 16 C CA -0.188 58.856 59.018 0.044 0.000 1.253 16 C CB -0.240 27.467 27.740 -0.055 0.000 1.640 16 C HN 1.226 nan 8.230 nan 0.000 0.591 17 T N 2.851 117.398 114.554 -0.011 0.000 2.587 17 T HA 1.052 5.402 4.350 0.000 0.000 0.282 17 T C -0.170 174.545 174.700 0.025 0.000 1.018 17 T CA 0.054 62.124 62.100 -0.049 0.000 1.120 17 T CB 1.284 70.100 68.868 -0.086 0.000 1.538 17 T HN 2.340 nan 8.240 nan 0.000 0.480 18 A N -0.129 122.699 122.820 0.013 0.000 2.402 18 A HA 0.698 5.019 4.320 0.000 0.000 0.295 18 A C -0.065 177.527 177.584 0.013 0.000 1.001 18 A CA -0.483 51.568 52.037 0.024 0.000 0.592 18 A CB 0.057 19.090 19.000 0.055 0.000 1.404 18 A HN 0.593 nan 8.150 nan 0.000 0.493 19 S N -0.474 115.232 115.700 0.010 0.000 2.423 19 S HA 0.334 4.804 4.470 0.000 0.000 0.244 19 S C 1.411 176.020 174.600 0.015 0.000 1.267 19 S CA 1.043 59.245 58.200 0.004 0.000 0.988 19 S CB -0.090 63.111 63.200 0.001 0.000 0.978 19 S HN 1.879 nan 8.310 nan 0.000 0.506 20 Q N 0.566 120.373 119.800 0.011 0.000 2.097 20 Q HA -0.430 3.910 4.340 0.000 0.000 0.148 20 Q C 0.651 176.666 176.000 0.025 0.000 1.026 20 Q CA 2.504 58.318 55.803 0.019 0.000 1.406 20 Q CB -2.052 26.700 28.738 0.023 0.000 1.450 20 Q HN 0.844 nan 8.270 nan 0.000 0.882 21 K N 1.700 122.113 120.400 0.020 0.000 3.186 21 K HA -0.264 4.056 4.320 0.000 0.000 0.302 21 K C 0.294 176.902 176.600 0.012 0.000 1.160 21 K CA 2.278 58.561 56.287 -0.008 0.000 0.911 21 K CB -0.580 31.906 32.500 -0.023 0.000 1.228 21 K HN 0.797 nan 8.250 nan 0.000 0.430 22 K N 0.140 120.576 120.400 0.060 0.000 2.098 22 K HA 0.187 4.507 4.320 0.000 0.000 0.257 22 K C -0.283 176.412 176.600 0.159 0.000 0.999 22 K CA -0.354 55.979 56.287 0.077 0.000 0.924 22 K CB 1.328 33.861 32.500 0.054 0.000 1.028 22 K HN -0.064 nan 8.250 nan 0.000 0.466 23 S N 1.893 117.684 115.700 0.152 0.000 2.611 23 S HA 0.105 4.575 4.470 0.000 0.000 0.317 23 S C 0.303 174.979 174.600 0.126 0.000 1.208 23 S CA -0.463 57.865 58.200 0.213 0.000 1.217 23 S CB -1.284 62.024 63.200 0.179 0.000 1.085 23 S HN 0.511 nan 8.310 nan 0.000 0.529 24 I N 1.090 121.733 120.570 0.121 0.000 3.206 24 I HA 0.560 4.730 4.170 0.000 0.000 0.313 24 I C 0.071 175.977 176.117 -0.352 0.000 1.103 24 I CA -1.387 59.845 61.300 -0.113 0.000 0.985 24 I CB 1.022 38.963 38.000 -0.097 0.000 1.240 24 I HN 0.190 nan 8.210 nan 0.000 0.464 25 Q N 1.487 121.075 119.800 -0.354 0.000 2.421 25 Q HA 0.347 4.687 4.340 0.000 0.000 0.255 25 Q C -1.335 174.305 176.000 -0.600 0.000 1.013 25 Q CA 0.484 56.010 55.803 -0.461 0.000 0.895 25 Q CB 1.196 29.718 28.738 -0.361 0.000 1.271 25 Q HN 0.590 nan 8.270 nan 0.000 0.460 26 F N -1.054 118.436 119.950 -0.766 0.000 2.744 26 F HA 0.511 5.038 4.527 0.000 0.000 0.311 26 F C -1.507 173.981 175.800 -0.520 0.000 1.144 26 F CA -1.039 56.463 58.000 -0.831 0.000 0.938 26 F CB 1.183 39.540 39.000 -1.072 0.000 1.292 26 F HN 0.620 nan 8.300 nan 0.000 0.444 27 H N -1.146 117.772 119.070 -0.254 0.000 3.137 27 H HA 0.246 4.802 4.556 0.000 0.000 0.336 27 H C -2.533 172.797 175.328 0.004 0.000 1.055 27 H CA -1.202 54.741 56.048 -0.175 0.000 1.349 27 H CB 0.679 30.330 29.762 -0.185 0.000 1.939 27 H HN 0.867 nan 8.280 nan 0.000 0.487 28 W N 4.400 125.878 121.300 0.296 0.000 2.335 28 W HA 0.323 4.983 4.660 0.000 0.000 0.306 28 W C -0.196 176.438 176.519 0.192 0.000 1.216 28 W CA -0.410 57.097 57.345 0.270 0.000 1.237 28 W CB 1.379 31.014 29.460 0.293 0.000 1.243 28 W HN 0.548 nan 8.180 nan 0.000 0.493 29 K N 2.655 123.322 120.400 0.444 0.000 2.422 29 K HA 0.474 4.794 4.320 0.000 0.000 0.251 29 K C -0.367 176.344 176.600 0.186 0.000 0.933 29 K CA -1.170 55.256 56.287 0.231 0.000 0.798 29 K CB 1.353 33.907 32.500 0.090 0.000 1.238 29 K HN 0.374 nan 8.250 nan 0.000 0.428 30 N N 0.262 118.973 118.700 0.018 0.000 2.379 30 N HA -0.046 4.694 4.740 0.000 0.000 0.260 30 N C 0.709 176.165 175.510 -0.090 0.000 1.254 30 N CA -0.162 52.777 53.050 -0.185 0.000 0.958 30 N CB 0.570 38.809 38.487 -0.413 0.000 1.208 30 N HN 0.737 nan 8.380 nan 0.000 0.532 31 S N -0.911 114.719 115.700 -0.116 0.000 2.488 31 S HA -0.201 4.269 4.470 0.000 0.000 0.246 31 S C 0.498 175.070 174.600 -0.047 0.000 0.992 31 S CA 1.061 59.230 58.200 -0.052 0.000 0.963 31 S CB -1.051 62.120 63.200 -0.049 0.000 0.754 31 S HN 0.704 nan 8.310 nan 0.000 0.519 32 N N 1.350 120.010 118.700 -0.066 0.000 2.314 32 N HA 0.126 4.866 4.740 0.000 0.000 0.200 32 N C -0.385 175.102 175.510 -0.037 0.000 1.135 32 N CA 0.070 53.090 53.050 -0.049 0.000 0.835 32 N CB 0.057 38.510 38.487 -0.056 0.000 0.989 32 N HN 0.107 nan 8.380 nan 0.000 0.478 33 Q N -0.516 119.266 119.800 -0.030 0.000 2.461 33 Q HA -0.207 4.133 4.340 0.000 0.000 0.264 33 Q C -0.514 175.467 176.000 -0.033 0.000 1.085 33 Q CA 0.977 56.764 55.803 -0.027 0.000 1.006 33 Q CB -2.161 26.560 28.738 -0.029 0.000 1.437 33 Q HN 0.582 nan 8.270 nan 0.000 0.514 34 I N 0.876 121.432 120.570 -0.024 0.000 2.385 34 I HA 0.166 4.336 4.170 0.000 0.000 0.294 34 I C 0.720 176.845 176.117 0.014 0.000 0.988 34 I CA -0.541 60.749 61.300 -0.016 0.000 1.265 34 I CB 1.091 39.081 38.000 -0.016 0.000 1.388 34 I HN -0.193 nan 8.210 nan 0.000 0.480 35 K N 6.508 126.915 120.400 0.011 0.000 2.292 35 K HA 0.271 4.591 4.320 0.000 0.000 0.290 35 K C 0.754 177.416 176.600 0.104 0.000 1.083 35 K CA -0.312 56.004 56.287 0.049 0.000 0.918 35 K CB 1.037 33.527 32.500 -0.016 0.000 1.089 35 K HN 0.528 nan 8.250 nan 0.000 0.473 36 I N 2.544 123.225 120.570 0.185 0.000 2.090 36 I HA -0.211 3.959 4.170 0.000 0.000 0.236 36 I C 0.945 177.174 176.117 0.187 0.000 1.064 36 I CA 1.548 62.964 61.300 0.193 0.000 1.324 36 I CB -0.712 37.444 38.000 0.261 0.000 1.044 36 I HN 0.511 nan 8.210 nan 0.000 0.399 37 L N -2.259 119.121 121.223 0.263 0.000 2.518 37 L HA 0.898 5.238 4.340 0.000 0.000 0.257 37 L C -0.729 176.273 176.870 0.219 0.000 0.980 37 L CA -0.380 54.605 54.840 0.243 0.000 0.837 37 L CB 1.545 43.783 42.059 0.298 0.000 1.410 37 L HN 0.062 nan 8.230 nan 0.000 0.410 38 G N 0.401 109.246 108.800 0.075 0.000 2.827 38 G HA2 0.697 4.657 3.960 0.000 0.000 0.296 38 G HA3 0.697 4.657 3.960 0.000 0.000 0.296 38 G C -1.738 172.987 174.900 -0.292 0.000 1.362 38 G CA -0.332 44.631 45.100 -0.228 0.000 0.809 38 G HN 1.082 nan 8.290 nan 0.000 0.522 39 N N -3.027 115.339 118.700 -0.557 0.000 2.629 39 N HA 0.707 5.447 4.740 0.000 0.000 0.279 39 N C -0.749 174.621 175.510 -0.234 0.000 1.344 39 N CA -0.199 52.631 53.050 -0.366 0.000 0.789 39 N CB 1.494 39.527 38.487 -0.758 0.000 1.508 39 N HN 1.244 nan 8.380 nan 0.000 0.516 40 Q N -0.744 118.981 119.800 -0.126 0.000 4.170 40 Q HA 0.570 4.910 4.340 0.000 0.000 0.163 40 Q C 0.518 176.387 176.000 -0.218 0.000 0.857 40 Q CA 0.049 55.761 55.803 -0.151 0.000 0.779 40 Q CB -0.739 27.945 28.738 -0.089 0.000 1.531 40 Q HN 1.843 nan 8.270 nan 0.000 0.448 41 G N 0.453 109.153 108.800 -0.167 0.000 2.525 41 G HA2 -0.116 3.844 3.960 0.000 0.000 0.248 41 G HA3 -0.116 3.844 3.960 0.000 0.000 0.248 41 G C 1.532 176.530 174.900 0.162 0.000 1.238 41 G CA 1.016 46.039 45.100 -0.127 0.000 0.926 41 G HN 2.018 nan 8.290 nan 0.000 0.574 42 S N -0.366 115.485 115.700 0.252 0.000 2.447 42 S HA 0.150 4.620 4.470 0.000 0.000 0.233 42 S C 1.087 176.110 174.600 0.705 0.000 1.006 42 S CA 1.460 59.984 58.200 0.541 0.000 0.957 42 S CB -0.141 63.332 63.200 0.455 0.000 0.773 42 S HN 0.893 nan 8.310 nan 0.000 0.507 43 F N 3.109 123.214 119.950 0.258 0.000 2.502 43 F HA 0.452 4.979 4.527 0.000 0.000 0.361 43 F C 0.263 176.244 175.800 0.300 0.000 1.157 43 F CA -2.380 55.744 58.000 0.205 0.000 1.096 43 F CB -0.990 38.084 39.000 0.123 0.000 1.141 43 F HN 0.126 nan 8.300 nan 0.000 0.579 44 L N 4.902 126.428 121.223 0.504 0.000 2.331 44 L HA 0.527 4.867 4.340 0.000 0.000 0.278 44 L C 0.318 177.376 176.870 0.313 0.000 1.106 44 L CA 0.173 55.333 54.840 0.533 0.000 0.824 44 L CB 0.852 43.136 42.059 0.376 0.000 1.142 44 L HN 0.703 nan 8.230 nan 0.000 0.443 45 T N 1.743 116.457 114.554 0.267 0.000 2.907 45 T HA 0.745 5.095 4.350 0.000 0.000 0.290 45 T C -0.413 174.381 174.700 0.157 0.000 1.066 45 T CA -0.869 61.331 62.100 0.168 0.000 1.012 45 T CB 2.021 70.958 68.868 0.115 0.000 1.184 45 T HN 0.704 nan 8.240 nan 0.000 0.522 46 K N -1.175 119.294 120.400 0.116 0.000 2.263 46 K HA 0.791 5.111 4.320 0.000 0.000 0.249 46 K C -0.150 176.498 176.600 0.079 0.000 1.076 46 K CA -0.584 55.770 56.287 0.111 0.000 0.884 46 K CB 1.843 34.402 32.500 0.098 0.000 1.394 46 K HN 1.006 nan 8.250 nan 0.000 0.476 47 G N -0.347 108.497 108.800 0.073 0.000 3.013 47 G HA2 0.374 4.334 3.960 0.000 0.000 0.278 47 G HA3 0.374 4.334 3.960 0.000 0.000 0.278 47 G C -2.159 172.764 174.900 0.038 0.000 1.353 47 G CA -1.177 43.953 45.100 0.049 0.000 1.043 47 G HN 0.472 nan 8.290 nan 0.000 0.523 48 P HA 0.004 nan 4.420 nan 0.000 0.229 48 P C 1.108 178.418 177.300 0.017 0.000 1.160 48 P CA 0.506 63.616 63.100 0.017 0.000 0.777 48 P CB -0.016 31.689 31.700 0.008 0.000 0.814 49 S N 0.511 116.223 115.700 0.021 0.000 2.553 49 S HA -0.044 4.426 4.470 0.000 0.000 0.293 49 S C 1.288 175.900 174.600 0.021 0.000 1.296 49 S CA -0.094 58.117 58.200 0.018 0.000 1.046 49 S CB 0.438 63.656 63.200 0.029 0.000 0.810 49 S HN 0.057 nan 8.310 nan 0.000 0.505 50 K N 0.498 120.906 120.400 0.014 0.000 2.218 50 K HA -0.123 4.197 4.320 0.000 0.000 0.205 50 K C 1.707 178.322 176.600 0.025 0.000 1.046 50 K CA 1.116 57.412 56.287 0.015 0.000 0.933 50 K CB -0.417 32.088 32.500 0.008 0.000 0.728 50 K HN 0.481 nan 8.250 nan 0.000 0.454 51 L N 1.837 123.083 121.223 0.039 0.000 2.201 51 L HA -0.161 4.179 4.340 0.000 0.000 0.212 51 L C 1.505 178.401 176.870 0.044 0.000 1.105 51 L CA 1.161 56.032 54.840 0.052 0.000 0.775 51 L CB -0.918 41.196 42.059 0.091 0.000 0.913 51 L HN 0.301 nan 8.230 nan 0.000 0.440 52 N N 1.018 119.746 118.700 0.045 0.000 0.937 52 N HA -0.341 4.399 4.740 0.000 0.000 0.158 52 N C 0.424 175.959 175.510 0.041 0.000 0.279 52 N CA 2.547 55.624 53.050 0.045 0.000 0.922 52 N CB -0.640 37.867 38.487 0.034 0.000 1.720 52 N HN 0.487 nan 8.380 nan 0.000 0.551 53 D N 0.284 120.703 120.400 0.031 0.000 2.489 53 D HA -0.023 4.617 4.640 0.000 0.000 0.264 53 D C 1.181 177.493 176.300 0.019 0.000 1.294 53 D CA 0.629 54.645 54.000 0.026 0.000 0.938 53 D CB -0.467 40.345 40.800 0.019 0.000 0.985 53 D HN 0.361 nan 8.370 nan 0.000 0.492 54 R N -0.910 119.601 120.500 0.019 0.000 2.541 54 R HA 0.406 4.746 4.340 0.000 0.000 0.332 54 R C -0.324 175.976 176.300 -0.000 0.000 0.951 54 R CA -0.134 55.971 56.100 0.007 0.000 1.136 54 R CB 0.939 31.242 30.300 0.005 0.000 1.449 54 R HN 0.205 nan 8.270 nan 0.000 0.531 55 A N 0.302 123.130 122.820 0.014 0.000 2.294 55 A HA 0.567 4.887 4.320 0.000 0.000 0.330 55 A C -0.995 176.611 177.584 0.036 0.000 1.133 55 A CA -0.359 51.683 52.037 0.008 0.000 0.836 55 A CB 1.213 20.230 19.000 0.029 0.000 1.190 55 A HN 0.190 nan 8.150 nan 0.000 0.492 56 D N -0.684 119.742 120.400 0.043 0.000 2.685 56 D HA 0.447 5.087 4.640 0.000 0.000 0.236 56 D C -1.589 174.782 176.300 0.119 0.000 1.233 56 D CA -0.060 53.986 54.000 0.076 0.000 0.760 56 D CB 2.109 42.923 40.800 0.024 0.000 1.410 56 D HN 0.506 nan 8.370 nan 0.000 0.439 57 S N 0.838 116.640 115.700 0.170 0.000 2.548 57 S HA 0.561 5.032 4.470 0.000 0.000 0.286 57 S C -0.906 173.660 174.600 -0.056 0.000 1.098 57 S CA -0.696 57.649 58.200 0.241 0.000 0.930 57 S CB 1.201 64.828 63.200 0.711 0.000 1.070 57 S HN 0.331 nan 8.310 nan 0.000 0.480 58 R N 3.213 123.646 120.500 -0.112 0.000 2.308 58 R HA 0.268 4.608 4.340 0.000 0.000 0.325 58 R C 1.144 177.040 176.300 -0.674 0.000 1.161 58 R CA -0.295 55.634 56.100 -0.286 0.000 1.022 58 R CB 0.366 30.589 30.300 -0.129 0.000 1.091 58 R HN 0.618 nan 8.270 nan 0.000 0.497 59 R N 0.704 120.610 120.500 -0.991 0.000 2.105 59 R HA -0.193 4.147 4.340 0.000 0.000 0.239 59 R C 2.170 178.278 176.300 -0.320 0.000 1.135 59 R CA 2.175 57.556 56.100 -1.198 0.000 0.967 59 R CB -0.126 29.662 30.300 -0.854 0.000 0.861 59 R HN 0.603 nan 8.270 nan 0.000 0.442 60 S N 1.305 116.881 115.700 -0.207 0.000 2.343 60 S HA -0.143 4.327 4.470 0.000 0.000 0.219 60 S C 1.984 176.576 174.600 -0.013 0.000 1.033 60 S CA 0.998 59.161 58.200 -0.063 0.000 1.014 60 S CB -0.651 62.511 63.200 -0.063 0.000 0.915 60 S HN 0.236 nan 8.310 nan 0.000 0.435 61 L N -0.534 120.660 121.223 -0.047 0.000 2.447 61 L HA -0.077 4.263 4.340 0.000 0.000 0.225 61 L C 2.451 179.339 176.870 0.031 0.000 1.148 61 L CA 0.676 55.502 54.840 -0.024 0.000 0.808 61 L CB -0.516 41.518 42.059 -0.042 0.000 0.928 61 L HN 0.405 nan 8.230 nan 0.000 0.448 62 W N 0.372 121.603 121.300 -0.115 0.000 2.355 62 W HA -0.210 4.450 4.660 0.000 0.000 0.309 62 W C 2.423 178.853 176.519 -0.148 0.000 1.206 62 W CA 0.629 57.888 57.345 -0.144 0.000 1.284 62 W CB -0.875 28.648 29.460 0.103 0.000 1.145 62 W HN 0.231 nan 8.180 nan 0.000 0.502 63 D N -0.352 120.169 120.400 0.201 0.000 2.158 63 D HA -0.186 4.454 4.640 0.000 0.000 0.197 63 D C 1.217 177.522 176.300 0.009 0.000 0.995 63 D CA 1.332 55.397 54.000 0.107 0.000 0.846 63 D CB -0.168 40.687 40.800 0.092 0.000 0.941 63 D HN 0.323 nan 8.370 nan 0.000 0.456 64 Q N -1.008 118.765 119.800 -0.045 0.000 2.253 64 Q HA 0.225 4.565 4.340 0.000 0.000 0.210 64 Q C 1.136 177.025 176.000 -0.184 0.000 0.907 64 Q CA 0.272 56.023 55.803 -0.087 0.000 0.948 64 Q CB 0.677 29.374 28.738 -0.069 0.000 1.033 64 Q HN 0.355 nan 8.270 nan 0.000 0.471 65 G N 0.726 109.332 108.800 -0.323 0.000 2.336 65 G HA2 -0.287 3.673 3.960 0.000 0.000 0.233 65 G HA3 -0.287 3.673 3.960 0.000 0.000 0.233 65 G C 0.060 174.312 174.900 -1.080 0.000 1.053 65 G CA -0.088 44.685 45.100 -0.544 0.000 0.625 65 G HN 0.451 nan 8.290 nan 0.000 0.511 66 N N 0.447 118.734 118.700 -0.689 0.000 2.513 66 N HA 0.538 5.278 4.740 0.000 0.000 0.268 66 N C -0.574 174.435 175.510 -0.835 0.000 1.180 66 N CA 0.365 53.055 53.050 -0.599 0.000 0.948 66 N CB 0.261 38.619 38.487 -0.216 0.000 1.083 66 N HN 0.175 nan 8.380 nan 0.000 0.455 67 F N 1.204 120.999 119.950 -0.258 0.000 2.564 67 F HA 0.324 4.851 4.527 0.000 0.000 0.329 67 F C -2.152 173.574 175.800 -0.124 0.000 1.458 67 F CA -2.128 55.449 58.000 -0.706 0.000 1.117 67 F CB 0.427 38.431 39.000 -1.660 0.000 1.383 67 F HN 0.286 nan 8.300 nan 0.000 0.571 68 P HA 0.107 nan 4.420 nan 0.000 0.272 68 P C -0.706 176.845 177.300 0.420 0.000 1.223 68 P CA -0.155 63.133 63.100 0.313 0.000 0.784 68 P CB 2.378 34.164 31.700 0.143 0.000 0.923 69 L N 3.903 125.263 121.223 0.228 0.000 2.319 69 L HA 0.499 4.839 4.340 0.000 0.000 0.281 69 L C -0.624 176.142 176.870 -0.173 0.000 1.005 69 L CA -0.619 54.130 54.840 -0.151 0.000 0.828 69 L CB 0.539 41.946 42.059 -1.087 0.000 1.227 69 L HN 0.291 nan 8.230 nan 0.000 0.415 70 I N 6.124 126.637 120.570 -0.094 0.000 2.355 70 I HA 0.412 4.582 4.170 0.000 0.000 0.288 70 I C -0.728 175.327 176.117 -0.104 0.000 0.999 70 I CA -0.395 60.851 61.300 -0.089 0.000 1.163 70 I CB 1.221 39.198 38.000 -0.039 0.000 1.316 70 I HN 0.550 nan 8.210 nan 0.000 0.454 71 I N 7.900 128.391 120.570 -0.131 0.000 2.339 71 I HA 0.305 4.475 4.170 0.000 0.000 0.290 71 I C 0.089 176.166 176.117 -0.067 0.000 0.994 71 I CA -0.593 60.642 61.300 -0.108 0.000 1.191 71 I CB 1.214 39.122 38.000 -0.153 0.000 1.343 71 I HN 0.511 nan 8.210 nan 0.000 0.458 72 K N 3.663 124.039 120.400 -0.040 0.000 2.627 72 K HA 0.326 4.646 4.320 0.000 0.000 0.269 72 K C 0.079 176.668 176.600 -0.018 0.000 1.029 72 K CA -0.807 55.465 56.287 -0.025 0.000 1.026 72 K CB 0.118 32.609 32.500 -0.016 0.000 1.350 72 K HN 0.416 nan 8.250 nan 0.000 0.506 73 N N 1.385 120.081 118.700 -0.008 0.000 3.024 73 N HA -0.213 4.527 4.740 0.000 0.000 0.296 73 N C -0.924 174.585 175.510 -0.001 0.000 1.053 73 N CA 0.048 53.097 53.050 -0.001 0.000 0.866 73 N CB -1.038 37.450 38.487 0.001 0.000 0.929 73 N HN 0.306 nan 8.380 nan 0.000 0.619 74 L N 0.612 121.834 121.223 -0.002 0.000 2.780 74 L HA -0.105 4.235 4.340 0.000 0.000 0.275 74 L C 0.997 177.871 176.870 0.005 0.000 1.153 74 L CA 0.749 55.589 54.840 -0.002 0.000 0.993 74 L CB 0.030 42.090 42.059 0.001 0.000 1.319 74 L HN 0.362 nan 8.230 nan 0.000 0.479 75 K N 3.111 123.513 120.400 0.005 0.000 2.258 75 K HA 0.136 4.456 4.320 0.000 0.000 0.284 75 K C 1.100 177.700 176.600 -0.001 0.000 1.051 75 K CA -0.671 55.618 56.287 0.004 0.000 0.923 75 K CB 1.195 33.699 32.500 0.007 0.000 1.046 75 K HN 0.352 nan 8.250 nan 0.000 0.474 76 I N 2.768 123.333 120.570 -0.009 0.000 2.181 76 I HA -0.359 3.811 4.170 0.000 0.000 0.247 76 I C 1.630 177.728 176.117 -0.031 0.000 1.081 76 I CA 1.606 62.890 61.300 -0.027 0.000 1.340 76 I CB -0.572 37.411 38.000 -0.028 0.000 1.036 76 I HN 0.681 nan 8.210 nan 0.000 0.417 77 E N 0.347 120.537 120.200 -0.016 0.000 2.335 77 E HA -0.093 4.257 4.350 0.000 0.000 0.191 77 E C 0.183 176.787 176.600 0.006 0.000 1.150 77 E CA 0.388 56.780 56.400 -0.012 0.000 1.001 77 E CB -0.407 29.287 29.700 -0.011 0.000 1.127 77 E HN 0.511 nan 8.360 nan 0.000 0.462 78 D N 0.812 121.226 120.400 0.023 0.000 2.367 78 D HA 0.013 4.653 4.640 0.000 0.000 0.207 78 D C -0.035 176.341 176.300 0.127 0.000 1.034 78 D CA 0.158 54.210 54.000 0.087 0.000 0.861 78 D CB 0.337 41.182 40.800 0.076 0.000 0.943 78 D HN -0.027 nan 8.370 nan 0.000 0.515 79 S N 1.918 117.642 115.700 0.041 0.000 2.611 79 S HA 0.100 4.570 4.470 0.000 0.000 0.317 79 S C -0.062 174.565 174.600 0.046 0.000 1.208 79 S CA 0.449 58.668 58.200 0.031 0.000 1.217 79 S CB 0.264 63.431 63.200 -0.055 0.000 1.085 79 S HN 0.171 nan 8.310 nan 0.000 0.529 80 D N 0.676 121.154 120.400 0.130 0.000 2.692 80 D HA 0.321 4.962 4.640 0.000 0.000 0.303 80 D C -1.130 175.233 176.300 0.105 0.000 1.278 80 D CA -0.435 53.565 54.000 -0.001 0.000 0.852 80 D CB 1.568 42.202 40.800 -0.277 0.000 1.375 80 D HN 0.240 nan 8.370 nan 0.000 0.453 81 T N 1.662 116.217 114.554 0.000 0.000 2.801 81 T HA 0.435 4.786 4.350 0.000 0.000 0.306 81 T C -0.677 174.070 174.700 0.077 0.000 1.020 81 T CA -0.271 61.899 62.100 0.117 0.000 0.948 81 T CB -0.276 68.634 68.868 0.070 0.000 0.962 81 T HN 0.095 nan 8.240 nan 0.000 0.465 82 Y N 2.252 122.629 120.300 0.130 0.000 2.376 82 Y HA 0.644 5.194 4.550 0.000 0.000 0.325 82 Y C 0.503 176.614 175.900 0.351 0.000 1.199 82 Y CA -1.574 56.661 58.100 0.225 0.000 1.206 82 Y CB 0.790 39.352 38.460 0.171 0.000 1.229 82 Y HN 0.458 nan 8.280 nan 0.000 0.480 83 I N 1.493 122.382 120.570 0.533 0.000 2.545 83 I HA 0.310 4.480 4.170 0.000 0.000 0.292 83 I C -1.088 175.160 176.117 0.219 0.000 1.040 83 I CA -0.630 60.870 61.300 0.333 0.000 1.068 83 I CB 1.889 39.995 38.000 0.178 0.000 1.251 83 I HN 0.507 nan 8.210 nan 0.000 0.424 84 C N 5.301 124.494 119.300 -0.179 0.000 2.250 84 C HA 0.270 4.730 4.460 0.000 0.000 0.319 84 C C 0.327 175.133 174.990 -0.307 0.000 1.124 84 C CA -0.438 58.178 59.018 -0.669 0.000 1.527 84 C CB -0.683 26.185 27.740 -1.453 0.000 2.001 84 C HN 0.681 nan 8.230 nan 0.000 0.435 85 E N 3.590 123.702 120.200 -0.146 0.000 1.932 85 E HA 0.274 4.624 4.350 0.000 0.000 0.275 85 E C -0.279 176.102 176.600 -0.365 0.000 1.159 85 E CA -0.017 56.304 56.400 -0.131 0.000 0.905 85 E CB 0.781 30.552 29.700 0.119 0.000 1.059 85 E HN 0.520 nan 8.360 nan 0.000 0.400 86 V N 2.391 122.136 119.914 -0.282 0.000 2.975 86 V HA 0.015 4.135 4.120 0.000 0.000 0.318 86 V C 1.327 177.281 176.094 -0.234 0.000 1.077 86 V CA -0.666 61.453 62.300 -0.302 0.000 1.000 86 V CB 1.642 33.353 31.823 -0.186 0.000 1.066 86 V HN 0.613 nan 8.190 nan 0.000 0.452 87 E N 1.301 121.364 120.200 -0.228 0.000 2.598 87 E HA -0.265 4.085 4.350 0.000 0.000 0.252 87 E C 0.148 176.686 176.600 -0.104 0.000 1.243 87 E CA 1.839 58.144 56.400 -0.157 0.000 0.946 87 E CB -0.447 29.185 29.700 -0.113 0.000 0.827 87 E HN 0.769 nan 8.360 nan 0.000 0.526 88 D N -1.639 118.705 120.400 -0.093 0.000 4.437 88 D HA -0.046 4.594 4.640 0.000 0.000 0.097 88 D C -0.572 175.701 176.300 -0.046 0.000 0.398 88 D CA 0.306 54.270 54.000 -0.059 0.000 0.575 88 D CB -1.048 39.725 40.800 -0.044 0.000 1.641 88 D HN 0.355 nan 8.370 nan 0.000 0.033 89 Q N 0.191 119.958 119.800 -0.056 0.000 2.630 89 Q HA 0.463 4.803 4.340 0.000 0.000 0.295 89 Q C -1.626 174.348 176.000 -0.044 0.000 0.944 89 Q CA -0.578 55.202 55.803 -0.039 0.000 0.766 89 Q CB 2.055 30.773 28.738 -0.033 0.000 1.471 89 Q HN -0.096 nan 8.270 nan 0.000 0.416 90 K N 1.487 121.873 120.400 -0.023 0.000 2.378 90 K HA 0.431 4.751 4.320 0.000 0.000 0.252 90 K C -1.276 175.323 176.600 -0.003 0.000 0.931 90 K CA -0.809 55.469 56.287 -0.015 0.000 0.794 90 K CB 1.998 34.504 32.500 0.011 0.000 1.181 90 K HN 0.367 nan 8.250 nan 0.000 0.425 91 E N 2.427 122.621 120.200 -0.010 0.000 2.129 91 E HA 0.137 4.488 4.350 0.000 0.000 0.268 91 E C -0.995 175.667 176.600 0.103 0.000 0.900 91 E CA -0.366 56.051 56.400 0.028 0.000 0.755 91 E CB 1.822 31.516 29.700 -0.009 0.000 1.117 91 E HN 0.469 nan 8.360 nan 0.000 0.410 92 E N 1.946 122.214 120.200 0.113 0.000 2.167 92 E HA 0.325 4.675 4.350 0.000 0.000 0.284 92 E C -0.966 175.741 176.600 0.177 0.000 1.016 92 E CA -0.481 56.007 56.400 0.147 0.000 0.817 92 E CB 1.369 31.130 29.700 0.101 0.000 1.080 92 E HN 0.117 nan 8.360 nan 0.000 0.397 93 V N 4.092 124.155 119.914 0.248 0.000 2.569 93 V HA 0.216 4.336 4.120 0.000 0.000 0.301 93 V C -0.479 175.756 176.094 0.235 0.000 1.044 93 V CA -0.895 61.542 62.300 0.227 0.000 0.874 93 V CB 1.600 33.580 31.823 0.262 0.000 1.002 93 V HN 0.640 nan 8.190 nan 0.000 0.424 94 Q N 3.448 123.347 119.800 0.164 0.000 2.314 94 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 94 Q C -1.373 174.697 176.000 0.116 0.000 0.951 94 Q CA -0.800 55.098 55.803 0.158 0.000 0.909 94 Q CB 1.831 30.633 28.738 0.108 0.000 1.236 94 Q HN 0.719 nan 8.270 nan 0.000 0.444 95 L N 6.320 127.619 121.223 0.126 0.000 2.272 95 L HA 0.400 4.740 4.340 0.000 0.000 0.284 95 L C -1.605 175.279 176.870 0.023 0.000 1.045 95 L CA -0.116 54.746 54.840 0.038 0.000 0.842 95 L CB 0.746 42.773 42.059 -0.053 0.000 1.224 95 L HN 0.628 nan 8.230 nan 0.000 0.430 96 L N 6.233 127.455 121.223 -0.003 0.000 2.265 96 L HA 0.526 4.866 4.340 0.000 0.000 0.289 96 L C 0.048 176.777 176.870 -0.236 0.000 1.033 96 L CA -0.880 53.885 54.840 -0.125 0.000 0.814 96 L CB 1.256 43.261 42.059 -0.090 0.000 1.203 96 L HN 0.329 nan 8.230 nan 0.000 0.423 97 V N 1.128 120.855 119.914 -0.310 0.000 3.441 97 V HA 0.527 4.647 4.120 0.000 0.000 0.300 97 V C -0.267 175.472 176.094 -0.592 0.000 1.062 97 V CA -0.490 61.672 62.300 -0.231 0.000 1.064 97 V CB 1.123 32.890 31.823 -0.094 0.000 1.197 97 V HN 0.462 nan 8.190 nan 0.000 0.451 98 F N -1.565 118.473 119.950 0.148 0.000 2.779 98 F HA 0.747 5.274 4.527 0.000 0.000 0.316 98 F C 0.240 176.169 175.800 0.215 0.000 1.164 98 F CA -0.257 57.858 58.000 0.191 0.000 0.924 98 F CB 2.137 41.313 39.000 0.293 0.000 1.348 98 F HN 0.769 nan 8.300 nan 0.000 0.467 99 G N 1.929 110.869 108.800 0.234 0.000 2.460 99 G HA2 0.468 4.428 3.960 0.000 0.000 0.299 99 G HA3 0.468 4.428 3.960 0.000 0.000 0.299 99 G C -2.269 172.399 174.900 -0.386 0.000 1.592 99 G CA -0.504 44.528 45.100 -0.114 0.000 1.008 99 G HN 0.607 nan 8.290 nan 0.000 0.513 100 L N 1.989 122.616 121.223 -0.994 0.000 2.367 100 L HA 0.783 5.123 4.340 0.000 0.000 0.275 100 L C 0.222 176.830 176.870 -0.437 0.000 1.129 100 L CA 0.594 55.015 54.840 -0.699 0.000 0.839 100 L CB 1.454 42.975 42.059 -0.896 0.000 1.133 100 L HN 0.370 nan 8.230 nan 0.000 0.453 101 T N 3.761 118.159 114.554 -0.261 0.000 2.932 101 T HA 0.752 5.102 4.350 0.000 0.000 0.318 101 T C -1.379 173.231 174.700 -0.150 0.000 1.265 101 T CA -0.255 61.734 62.100 -0.185 0.000 1.036 101 T CB 1.391 70.174 68.868 -0.142 0.000 1.209 101 T HN 0.764 nan 8.240 nan 0.000 0.484 102 A N 2.602 125.341 122.820 -0.135 0.000 2.303 102 A HA 0.558 4.878 4.320 0.000 0.000 0.320 102 A C 0.998 178.526 177.584 -0.092 0.000 1.192 102 A CA -0.688 51.274 52.037 -0.125 0.000 0.821 102 A CB 0.556 19.471 19.000 -0.142 0.000 1.188 102 A HN 0.891 nan 8.150 nan 0.000 0.492 103 N N 1.516 120.169 118.700 -0.079 0.000 2.336 103 N HA -0.124 4.616 4.740 0.000 0.000 0.177 103 N C 1.263 176.743 175.510 -0.050 0.000 1.018 103 N CA 1.287 54.302 53.050 -0.059 0.000 0.878 103 N CB -0.171 38.286 38.487 -0.050 0.000 0.997 103 N HN 0.638 nan 8.380 nan 0.000 0.433 104 S N 0.985 116.653 115.700 -0.054 0.000 2.584 104 S HA -0.079 4.391 4.470 0.000 0.000 0.240 104 S C 0.633 175.211 174.600 -0.037 0.000 0.975 104 S CA 0.115 58.289 58.200 -0.042 0.000 0.949 104 S CB -0.466 62.707 63.200 -0.045 0.000 0.761 104 S HN 0.200 nan 8.310 nan 0.000 0.536 105 D N 2.215 122.587 120.400 -0.046 0.000 3.568 105 D HA -0.175 4.465 4.640 0.000 0.000 0.239 105 D C 0.050 176.329 176.300 -0.035 0.000 0.841 105 D CA 1.621 55.593 54.000 -0.047 0.000 0.827 105 D CB -1.037 39.734 40.800 -0.048 0.000 0.975 105 D HN 0.303 nan 8.370 nan 0.000 0.346 106 T N 0.333 114.857 114.554 -0.050 0.000 2.153 106 T HA -0.162 4.188 4.350 0.000 0.000 0.179 106 T C -0.140 174.570 174.700 0.017 0.000 1.064 106 T CA 1.442 63.495 62.100 -0.078 0.000 1.637 106 T CB -1.016 67.818 68.868 -0.056 0.000 0.966 106 T HN 0.509 nan 8.240 nan 0.000 0.412 107 H N -0.891 118.170 119.070 -0.014 0.000 3.101 107 H HA -0.100 4.456 4.556 0.000 0.000 0.350 107 H C -0.515 174.801 175.328 -0.018 0.000 1.157 107 H CA -0.270 55.768 56.048 -0.017 0.000 1.141 107 H CB -1.467 28.282 29.762 -0.022 0.000 1.595 107 H HN 0.461 nan 8.280 nan 0.000 0.406 108 L N 3.052 124.311 121.223 0.061 0.000 2.264 108 L HA 0.381 4.721 4.340 0.000 0.000 0.289 108 L C 0.242 177.135 176.870 0.037 0.000 1.044 108 L CA -0.343 54.520 54.840 0.038 0.000 0.807 108 L CB 0.692 42.762 42.059 0.018 0.000 1.192 108 L HN 0.218 nan 8.230 nan 0.000 0.425 109 L N 1.626 122.864 121.223 0.026 0.000 2.440 109 L HA 0.443 4.783 4.340 0.000 0.000 0.262 109 L C 0.530 177.416 176.870 0.026 0.000 1.072 109 L CA -0.577 54.270 54.840 0.012 0.000 0.798 109 L CB 0.241 42.295 42.059 -0.009 0.000 1.307 109 L HN 0.516 nan 8.230 nan 0.000 0.475 110 Q N -0.334 119.485 119.800 0.031 0.000 2.414 110 Q HA 0.223 4.563 4.340 0.000 0.000 0.288 110 Q C 1.161 177.190 176.000 0.048 0.000 1.086 110 Q CA 1.460 57.293 55.803 0.050 0.000 0.943 110 Q CB 0.179 28.959 28.738 0.069 0.000 1.282 110 Q HN 0.740 nan 8.270 nan 0.000 0.438 111 G N 1.509 110.336 108.800 0.045 0.000 4.861 111 G HA2 -0.450 3.510 3.960 0.000 0.000 0.226 111 G HA3 -0.450 3.510 3.960 0.000 0.000 0.226 111 G C -0.179 174.734 174.900 0.023 0.000 1.350 111 G CA 0.547 45.666 45.100 0.032 0.000 1.018 111 G HN 0.715 nan 8.290 nan 0.000 0.712 112 Q N 2.537 122.350 119.800 0.021 0.000 3.186 112 Q HA 0.262 4.602 4.340 0.000 0.000 0.346 112 Q C 0.718 176.719 176.000 0.001 0.000 1.137 112 Q CA 0.261 56.069 55.803 0.009 0.000 1.199 112 Q CB -0.201 28.542 28.738 0.009 0.000 0.986 112 Q HN 0.619 nan 8.270 nan 0.000 0.426 113 S N 1.836 117.532 115.700 -0.006 0.000 2.536 113 S HA -0.006 4.464 4.470 0.000 0.000 0.290 113 S C -0.094 174.484 174.600 -0.037 0.000 1.302 113 S CA -0.175 58.014 58.200 -0.017 0.000 1.037 113 S CB 0.345 63.532 63.200 -0.021 0.000 0.804 113 S HN 0.471 nan 8.310 nan 0.000 0.506 114 L N 2.405 123.591 121.223 -0.061 0.000 2.346 114 L HA 0.698 5.039 4.340 0.000 0.000 0.276 114 L C -0.004 176.792 176.870 -0.124 0.000 1.006 114 L CA -0.073 54.703 54.840 -0.107 0.000 0.817 114 L CB 1.977 43.939 42.059 -0.162 0.000 1.272 114 L HN 0.721 nan 8.230 nan 0.000 0.421 115 T N 4.886 119.366 114.554 -0.123 0.000 2.841 115 T HA 0.654 5.004 4.350 0.000 0.000 0.283 115 T C -0.967 173.650 174.700 -0.138 0.000 1.000 115 T CA -0.556 61.476 62.100 -0.114 0.000 0.977 115 T CB 0.800 69.621 68.868 -0.078 0.000 0.979 115 T HN 0.604 nan 8.240 nan 0.000 0.446 116 L N 4.439 125.580 121.223 -0.137 0.000 2.388 116 L HA 0.408 4.748 4.340 0.000 0.000 0.267 116 L C 0.038 176.842 176.870 -0.109 0.000 0.995 116 L CA -0.687 54.065 54.840 -0.146 0.000 0.864 116 L CB 1.837 43.785 42.059 -0.184 0.000 1.216 116 L HN 0.781 nan 8.230 nan 0.000 0.430 117 T N 2.886 117.381 114.554 -0.099 0.000 2.928 117 T HA 0.622 4.973 4.350 0.000 0.000 0.284 117 T C -0.513 174.138 174.700 -0.081 0.000 1.008 117 T CA -0.409 61.648 62.100 -0.073 0.000 1.057 117 T CB 2.398 71.231 68.868 -0.058 0.000 1.018 117 T HN 0.211 nan 8.240 nan 0.000 0.493 118 L N 1.343 122.538 121.223 -0.047 0.000 2.354 118 L HA 0.530 4.871 4.340 0.000 0.000 0.269 118 L C -0.453 176.426 176.870 0.015 0.000 1.005 118 L CA -0.523 54.299 54.840 -0.030 0.000 0.819 118 L CB 1.914 43.978 42.059 0.008 0.000 1.311 118 L HN 0.602 nan 8.230 nan 0.000 0.423 119 E N 1.654 121.874 120.200 0.033 0.000 2.204 119 E HA 0.721 5.071 4.350 0.000 0.000 0.276 119 E C -1.289 175.381 176.600 0.116 0.000 0.974 119 E CA -0.533 55.893 56.400 0.043 0.000 0.815 119 E CB 1.755 31.460 29.700 0.008 0.000 1.119 119 E HN 0.620 nan 8.360 nan 0.000 0.393 120 S N 1.740 117.464 115.700 0.040 0.000 2.567 120 S HA 0.337 4.807 4.470 0.000 0.000 0.270 120 S C -2.762 171.769 174.600 -0.114 0.000 1.152 120 S CA -1.156 57.008 58.200 -0.061 0.000 0.835 120 S CB 1.507 64.824 63.200 0.195 0.000 1.115 120 S HN 0.421 nan 8.310 nan 0.000 0.459 121 P HA 0.202 nan 4.420 nan 0.000 0.267 121 P C -2.201 175.070 177.300 -0.049 0.000 1.205 121 P CA -0.755 62.271 63.100 -0.124 0.000 0.765 121 P CB -0.203 31.406 31.700 -0.153 0.000 0.828 122 P HA -0.224 nan 4.420 nan 0.000 0.224 122 P C 1.201 178.504 177.300 0.005 0.000 1.153 122 P CA 2.277 65.372 63.100 -0.008 0.000 0.947 122 P CB -0.388 31.306 31.700 -0.011 0.000 0.790 123 G N -1.747 107.055 108.800 0.003 0.000 3.782 123 G HA2 0.338 4.298 3.960 0.000 0.000 0.288 123 G HA3 0.338 4.298 3.960 0.000 0.000 0.288 123 G C -0.410 174.509 174.900 0.032 0.000 1.300 123 G CA -0.032 45.078 45.100 0.016 0.000 1.261 123 G HN 0.290 nan 8.290 nan 0.000 0.591 124 S N -1.118 114.613 115.700 0.051 0.000 2.618 124 S HA 0.749 5.219 4.470 0.000 0.000 0.277 124 S C -0.790 173.888 174.600 0.129 0.000 1.138 124 S CA -0.739 57.515 58.200 0.090 0.000 0.844 124 S CB 2.156 65.424 63.200 0.114 0.000 1.127 124 S HN 0.032 nan 8.310 nan 0.000 0.474 125 S N 2.671 118.455 115.700 0.140 0.000 2.500 125 S HA 0.789 5.259 4.470 0.000 0.000 0.301 125 S C -2.557 172.123 174.600 0.132 0.000 1.092 125 S CA -1.043 57.235 58.200 0.131 0.000 1.030 125 S CB 1.670 64.915 63.200 0.075 0.000 1.031 125 S HN 0.628 nan 8.310 nan 0.000 0.483 126 P HA 0.688 nan 4.420 nan 0.000 0.307 126 P C -1.255 176.029 177.300 -0.028 0.000 1.307 126 P CA -0.786 62.299 63.100 -0.025 0.000 0.814 126 P CB 1.504 33.178 31.700 -0.043 0.000 1.311 127 S N -1.239 114.420 115.700 -0.070 0.000 2.543 127 S HA 0.421 4.891 4.470 0.000 0.000 0.273 127 S C -1.166 173.407 174.600 -0.045 0.000 1.152 127 S CA -0.441 57.737 58.200 -0.037 0.000 0.910 127 S CB 1.127 64.312 63.200 -0.025 0.000 1.105 127 S HN 0.215 nan 8.310 nan 0.000 0.465 128 V N 3.388 123.290 119.914 -0.021 0.000 2.487 128 V HA 0.545 4.665 4.120 0.000 0.000 0.298 128 V C -0.234 175.868 176.094 0.015 0.000 1.028 128 V CA -0.613 61.684 62.300 -0.006 0.000 0.860 128 V CB 1.696 33.514 31.823 -0.008 0.000 0.991 128 V HN 0.852 nan 8.190 nan 0.000 0.427 129 Q N 3.985 123.804 119.800 0.031 0.000 2.506 129 Q HA 0.311 4.651 4.340 0.000 0.000 0.242 129 Q C -1.190 174.865 176.000 0.091 0.000 1.060 129 Q CA -0.447 55.386 55.803 0.050 0.000 0.826 129 Q CB 1.009 29.768 28.738 0.035 0.000 1.169 129 Q HN 0.815 nan 8.270 nan 0.000 0.521 130 C N 4.933 124.308 119.300 0.124 0.000 2.289 130 C HA 0.376 4.836 4.460 0.000 0.000 0.340 130 C C 0.468 175.647 174.990 0.315 0.000 1.152 130 C CA -0.564 58.588 59.018 0.223 0.000 1.650 130 C CB -0.901 26.949 27.740 0.183 0.000 2.203 130 C HN 0.729 nan 8.230 nan 0.000 0.511 131 R N 2.426 123.065 120.500 0.231 0.000 2.389 131 R HA 0.343 4.684 4.340 0.000 0.000 0.295 131 R C 0.594 176.936 176.300 0.069 0.000 1.075 131 R CA 0.059 56.232 56.100 0.120 0.000 1.005 131 R CB 0.793 31.123 30.300 0.050 0.000 0.987 131 R HN 0.816 nan 8.270 nan 0.000 0.452 132 S N 3.242 118.789 115.700 -0.256 0.000 2.645 132 S HA 0.205 4.675 4.470 0.000 0.000 0.266 132 S C -1.834 172.385 174.600 -0.636 0.000 1.258 132 S CA -1.321 56.284 58.200 -0.992 0.000 0.990 132 S CB 1.073 63.594 63.200 -1.132 0.000 0.967 132 S HN 0.381 nan 8.310 nan 0.000 0.556 133 P HA 0.073 nan 4.420 nan 0.000 0.223 133 P C 0.101 177.238 177.300 -0.271 0.000 1.151 133 P CA 0.877 63.751 63.100 -0.376 0.000 0.787 133 P CB 0.170 31.670 31.700 -0.334 0.000 0.788 134 R N -0.735 119.573 120.500 -0.320 0.000 2.539 134 R HA 0.477 4.817 4.340 0.000 0.000 0.295 134 R C 0.376 176.560 176.300 -0.193 0.000 1.138 134 R CA -0.011 55.969 56.100 -0.200 0.000 0.936 134 R CB 1.090 31.301 30.300 -0.148 0.000 1.182 134 R HN 0.116 nan 8.270 nan 0.000 0.459 135 G N 2.944 111.659 108.800 -0.142 0.000 2.547 135 G HA2 -0.406 3.554 3.960 0.000 0.000 0.271 135 G HA3 -0.406 3.554 3.960 0.000 0.000 0.271 135 G C -0.661 174.177 174.900 -0.103 0.000 1.209 135 G CA 0.191 45.230 45.100 -0.102 0.000 0.959 135 G HN 0.810 nan 8.290 nan 0.000 0.563 136 K N 0.050 120.415 120.400 -0.057 0.000 4.926 136 K HA -0.219 4.101 4.320 0.000 0.000 0.412 136 K C 0.004 176.615 176.600 0.019 0.000 0.867 136 K CA 1.278 57.558 56.287 -0.012 0.000 0.998 136 K CB -1.344 31.162 32.500 0.009 0.000 1.967 136 K HN 0.626 nan 8.250 nan 0.000 0.314 137 N N 5.055 123.773 118.700 0.030 0.000 3.178 137 N HA 0.048 4.788 4.740 0.000 0.000 0.300 137 N C 0.119 175.676 175.510 0.079 0.000 1.242 137 N CA -0.096 52.984 53.050 0.051 0.000 1.192 137 N CB 0.136 38.642 38.487 0.031 0.000 1.463 137 N HN 0.492 nan 8.380 nan 0.000 0.539 138 I N 2.447 123.097 120.570 0.134 0.000 2.598 138 I HA -0.097 4.073 4.170 0.000 0.000 0.284 138 I C -0.147 176.032 176.117 0.103 0.000 1.140 138 I CA 0.080 61.459 61.300 0.133 0.000 1.420 138 I CB 0.283 38.405 38.000 0.203 0.000 1.387 138 I HN 0.378 nan 8.210 nan 0.000 0.553 139 Q N 6.244 126.081 119.800 0.061 0.000 2.451 139 Q HA 0.925 5.265 4.340 0.000 0.000 0.281 139 Q C -0.665 175.348 176.000 0.021 0.000 1.099 139 Q CA -0.832 54.994 55.803 0.039 0.000 0.806 139 Q CB 2.084 30.841 28.738 0.032 0.000 1.419 139 Q HN 0.665 nan 8.270 nan 0.000 0.427 140 G N -0.671 108.135 108.800 0.010 0.000 2.694 140 G HA2 0.635 4.595 3.960 0.000 0.000 0.246 140 G HA3 0.635 4.595 3.960 0.000 0.000 0.246 140 G C -0.735 174.164 174.900 -0.002 0.000 1.205 140 G CA -0.278 44.822 45.100 0.001 0.000 0.891 140 G HN 0.822 nan 8.290 nan 0.000 0.515 141 G N -0.634 108.163 108.800 -0.005 0.000 3.271 141 G HA2 0.433 4.393 3.960 0.000 0.000 0.174 141 G HA3 0.433 4.393 3.960 0.000 0.000 0.174 141 G C 1.001 175.900 174.900 -0.002 0.000 1.385 141 G CA 0.567 45.666 45.100 -0.001 0.000 0.979 141 G HN 0.850 nan 8.290 nan 0.000 0.610 142 K N -0.943 119.461 120.400 0.005 0.000 2.555 142 K HA 0.220 4.540 4.320 0.000 0.000 0.193 142 K C 0.001 176.596 176.600 -0.009 0.000 1.032 142 K CA 0.759 57.053 56.287 0.012 0.000 1.004 142 K CB 0.129 32.642 32.500 0.022 0.000 0.804 142 K HN 0.156 nan 8.250 nan 0.000 0.496 143 T N 0.883 115.426 114.554 -0.018 0.000 3.097 143 T HA 0.492 4.842 4.350 0.000 0.000 0.332 143 T C -2.243 172.436 174.700 -0.035 0.000 1.269 143 T CA -0.960 61.120 62.100 -0.033 0.000 1.076 143 T CB 1.273 70.123 68.868 -0.030 0.000 1.209 143 T HN 0.333 nan 8.240 nan 0.000 0.474 144 L N 0.651 121.843 121.223 -0.052 0.000 2.565 144 L HA 0.949 5.289 4.340 0.000 0.000 0.261 144 L C -0.952 175.867 176.870 -0.085 0.000 0.932 144 L CA -0.515 54.294 54.840 -0.052 0.000 0.878 144 L CB 2.148 44.184 42.059 -0.038 0.000 1.333 144 L HN 0.449 nan 8.230 nan 0.000 0.409 145 S N 1.834 117.490 115.700 -0.074 0.000 2.513 145 S HA 0.766 5.236 4.470 0.000 0.000 0.299 145 S C -0.408 174.143 174.600 -0.081 0.000 1.087 145 S CA -0.768 57.374 58.200 -0.097 0.000 1.012 145 S CB 2.179 65.336 63.200 -0.072 0.000 1.044 145 S HN 0.548 nan 8.310 nan 0.000 0.485 146 V N 3.665 123.508 119.914 -0.118 0.000 2.461 146 V HA 0.199 4.319 4.120 0.000 0.000 0.275 146 V C 1.380 177.464 176.094 -0.016 0.000 1.047 146 V CA -0.195 62.073 62.300 -0.053 0.000 0.955 146 V CB 0.710 32.477 31.823 -0.093 0.000 0.988 146 V HN 1.141 nan 8.190 nan 0.000 0.471 147 S N 5.723 121.432 115.700 0.016 0.000 2.298 147 S HA -0.159 4.311 4.470 0.000 0.000 0.261 147 S C 0.422 175.033 174.600 0.018 0.000 1.347 147 S CA 0.617 58.826 58.200 0.014 0.000 2.316 147 S CB -0.396 62.817 63.200 0.022 0.000 0.678 147 S HN 0.826 nan 8.310 nan 0.000 0.358 148 Q N 1.227 121.043 119.800 0.028 0.000 2.347 148 Q HA 0.674 5.015 4.340 0.000 0.000 0.262 148 Q C -1.373 174.658 176.000 0.051 0.000 0.980 148 Q CA -0.403 55.418 55.803 0.029 0.000 0.867 148 Q CB 0.858 29.607 28.738 0.018 0.000 1.242 148 Q HN 0.435 nan 8.270 nan 0.000 0.453 149 L N 2.463 123.723 121.223 0.062 0.000 2.513 149 L HA 0.061 4.401 4.340 0.000 0.000 0.272 149 L C 0.403 177.320 176.870 0.079 0.000 1.187 149 L CA 0.756 55.652 54.840 0.093 0.000 0.895 149 L CB 0.095 42.215 42.059 0.103 0.000 1.147 149 L HN 0.571 nan 8.230 nan 0.000 0.483 150 E N 2.876 123.125 120.200 0.081 0.000 2.166 150 E HA 0.107 4.457 4.350 0.000 0.000 0.275 150 E C 0.584 177.221 176.600 0.061 0.000 0.941 150 E CA -0.807 55.630 56.400 0.062 0.000 0.784 150 E CB 1.738 31.467 29.700 0.048 0.000 1.115 150 E HN 0.449 nan 8.360 nan 0.000 0.399 151 L N 4.343 125.601 121.223 0.057 0.000 2.239 151 L HA -0.392 3.948 4.340 0.000 0.000 0.242 151 L C 2.340 179.234 176.870 0.039 0.000 1.130 151 L CA 3.031 57.901 54.840 0.051 0.000 0.852 151 L CB -1.307 40.782 42.059 0.051 0.000 0.959 151 L HN 0.832 nan 8.230 nan 0.000 0.447 152 Q N -1.141 118.672 119.800 0.022 0.000 2.389 152 Q HA -0.196 4.144 4.340 0.000 0.000 0.213 152 Q C 0.995 176.971 176.000 -0.041 0.000 0.989 152 Q CA 2.104 57.902 55.803 -0.008 0.000 0.891 152 Q CB -0.647 28.081 28.738 -0.017 0.000 0.923 152 Q HN 0.586 nan 8.270 nan 0.000 0.455 153 D N 0.399 120.795 120.400 -0.007 0.000 2.413 153 D HA 0.106 4.746 4.640 0.000 0.000 0.237 153 D C -0.624 175.713 176.300 0.061 0.000 1.171 153 D CA 0.138 54.123 54.000 -0.026 0.000 0.839 153 D CB 0.187 41.069 40.800 0.137 0.000 0.950 153 D HN 0.179 nan 8.370 nan 0.000 0.499 154 S N -0.719 115.000 115.700 0.032 0.000 2.554 154 S HA 0.619 5.089 4.470 0.000 0.000 0.278 154 S C 0.658 175.278 174.600 0.034 0.000 1.242 154 S CA 0.140 58.384 58.200 0.073 0.000 1.051 154 S CB 1.357 64.588 63.200 0.051 0.000 0.986 154 S HN 0.464 nan 8.310 nan 0.000 0.502 155 G N 2.161 111.012 108.800 0.085 0.000 2.181 155 G HA2 0.034 3.994 3.960 0.000 0.000 0.098 155 G HA3 0.034 3.994 3.960 0.000 0.000 0.098 155 G C -0.574 174.394 174.900 0.112 0.000 1.237 155 G CA -0.103 45.029 45.100 0.053 0.000 1.238 155 G HN 0.816 nan 8.290 nan 0.000 0.468 156 T N 0.777 115.371 114.554 0.067 0.000 2.881 156 T HA 0.582 4.932 4.350 0.000 0.000 0.291 156 T C -0.899 173.876 174.700 0.125 0.000 0.990 156 T CA -0.195 61.987 62.100 0.136 0.000 0.976 156 T CB 0.523 69.439 68.868 0.080 0.000 0.970 156 T HN 0.449 nan 8.240 nan 0.000 0.438 157 W N 2.061 123.371 121.300 0.017 0.000 2.181 157 W HA 0.547 5.207 4.660 0.000 0.000 0.415 157 W C 0.494 177.030 176.519 0.029 0.000 1.689 157 W CA -0.423 56.933 57.345 0.019 0.000 1.859 157 W CB 0.559 30.029 29.460 0.018 0.000 1.425 157 W HN 0.441 nan 8.180 nan 0.000 0.713 158 T N -0.220 114.517 114.554 0.306 0.000 3.477 158 T HA 0.245 4.595 4.350 0.000 0.000 0.277 158 T C -0.942 173.870 174.700 0.186 0.000 1.090 158 T CA -0.862 61.352 62.100 0.191 0.000 1.635 158 T CB -1.051 67.879 68.868 0.103 0.000 0.817 158 T HN 0.296 nan 8.240 nan 0.000 0.609 159 C N 2.236 121.664 119.300 0.212 0.000 2.644 159 C HA 0.626 5.086 4.460 0.000 0.000 0.417 159 C C 1.053 176.140 174.990 0.161 0.000 1.304 159 C CA -0.310 58.812 59.018 0.173 0.000 2.035 159 C CB -0.264 27.560 27.740 0.139 0.000 2.673 159 C HN 0.739 nan 8.230 nan 0.000 0.602 160 T N 2.177 116.791 114.554 0.100 0.000 2.809 160 T HA 0.315 4.665 4.350 0.000 0.000 0.284 160 T C -0.257 174.451 174.700 0.014 0.000 0.992 160 T CA -0.294 61.833 62.100 0.045 0.000 0.957 160 T CB 1.201 70.072 68.868 0.006 0.000 0.942 160 T HN 0.432 nan 8.240 nan 0.000 0.439 161 V N 5.345 125.250 119.914 -0.015 0.000 2.313 161 V HA 0.243 4.363 4.120 0.000 0.000 0.252 161 V C 0.333 176.260 176.094 -0.278 0.000 1.112 161 V CA -0.482 61.719 62.300 -0.166 0.000 0.984 161 V CB 0.046 31.722 31.823 -0.245 0.000 1.157 161 V HN 0.711 nan 8.190 nan 0.000 0.493 162 L N 5.482 126.595 121.223 -0.183 0.000 2.349 162 L HA 0.605 4.945 4.340 0.000 0.000 0.275 162 L C -0.160 176.614 176.870 -0.159 0.000 1.115 162 L CA -0.035 54.722 54.840 -0.138 0.000 0.820 162 L CB 1.219 43.238 42.059 -0.067 0.000 1.135 162 L HN 0.839 nan 8.230 nan 0.000 0.445 163 Q N 5.853 125.591 119.800 -0.102 0.000 2.364 163 Q HA 0.359 4.699 4.340 0.000 0.000 0.251 163 Q C -0.640 175.382 176.000 0.037 0.000 0.927 163 Q CA -0.495 55.302 55.803 -0.009 0.000 0.924 163 Q CB 1.001 29.774 28.738 0.058 0.000 1.419 163 Q HN 0.863 nan 8.270 nan 0.000 0.427 164 N N 1.577 120.305 118.700 0.046 0.000 6.506 164 N HA -0.263 4.477 4.740 0.000 0.000 0.396 164 N C -0.328 175.197 175.510 0.026 0.000 0.931 164 N CA 1.205 54.282 53.050 0.045 0.000 1.204 164 N CB -0.326 38.201 38.487 0.066 0.000 0.829 164 N HN 0.971 nan 8.380 nan 0.000 0.351 165 Q N 0.687 120.503 119.800 0.027 0.000 2.373 165 Q HA 0.109 4.449 4.340 0.000 0.000 0.206 165 Q C -0.409 175.599 176.000 0.013 0.000 0.942 165 Q CA 0.794 56.607 55.803 0.017 0.000 0.953 165 Q CB 0.214 28.963 28.738 0.018 0.000 1.022 165 Q HN 0.214 nan 8.270 nan 0.000 0.502 166 K N 1.302 121.713 120.400 0.018 0.000 2.238 166 K HA 0.466 4.786 4.320 0.000 0.000 0.239 166 K C -1.225 175.369 176.600 -0.010 0.000 0.987 166 K CA -0.542 55.753 56.287 0.013 0.000 0.857 166 K CB 1.661 34.184 32.500 0.039 0.000 1.154 166 K HN 0.219 nan 8.250 nan 0.000 0.439 167 K N -1.376 119.006 120.400 -0.030 0.000 2.562 167 K HA 0.604 4.924 4.320 0.000 0.000 0.267 167 K C -1.706 174.838 176.600 -0.093 0.000 0.938 167 K CA -1.067 55.176 56.287 -0.073 0.000 0.840 167 K CB 1.917 34.380 32.500 -0.061 0.000 1.390 167 K HN 0.226 nan 8.250 nan 0.000 0.428 168 V N 1.634 121.455 119.914 -0.154 0.000 2.483 168 V HA 0.296 4.416 4.120 0.000 0.000 0.297 168 V C -0.735 175.174 176.094 -0.308 0.000 1.027 168 V CA -0.375 61.791 62.300 -0.223 0.000 0.855 168 V CB 1.564 33.251 31.823 -0.227 0.000 0.995 168 V HN 0.889 nan 8.190 nan 0.000 0.424 169 E N 4.166 124.195 120.200 -0.285 0.000 2.374 169 E HA 0.424 4.774 4.350 0.000 0.000 0.260 169 E C -1.588 174.769 176.600 -0.404 0.000 1.101 169 E CA -0.114 56.161 56.400 -0.208 0.000 0.907 169 E CB 1.085 30.719 29.700 -0.110 0.000 1.014 169 E HN 0.582 nan 8.360 nan 0.000 0.427 170 F N 1.022 120.981 119.950 0.014 0.000 2.574 170 F HA 0.301 4.828 4.527 0.000 0.000 0.313 170 F C -0.191 175.632 175.800 0.039 0.000 1.130 170 F CA -0.700 57.313 58.000 0.022 0.000 0.936 170 F CB 1.749 40.756 39.000 0.011 0.000 1.219 170 F HN 0.121 nan 8.300 nan 0.000 0.445 171 K N 4.083 124.638 120.400 0.259 0.000 2.419 171 K HA 0.465 4.785 4.320 0.000 0.000 0.244 171 K C -1.113 175.579 176.600 0.154 0.000 1.045 171 K CA -0.567 55.824 56.287 0.175 0.000 1.004 171 K CB 0.929 33.498 32.500 0.115 0.000 1.376 171 K HN 0.468 nan 8.250 nan 0.000 0.460 172 I N 2.125 122.784 120.570 0.147 0.000 2.498 172 I HA 0.164 4.334 4.170 0.000 0.000 0.301 172 I C -0.771 175.421 176.117 0.126 0.000 0.984 172 I CA -0.404 60.943 61.300 0.079 0.000 1.204 172 I CB 1.408 39.397 38.000 -0.019 0.000 1.362 172 I HN 0.429 nan 8.210 nan 0.000 0.471 173 D N 7.140 127.591 120.400 0.085 0.000 2.217 173 D HA 0.587 5.227 4.640 0.000 0.000 0.243 173 D C -0.886 175.476 176.300 0.103 0.000 1.054 173 D CA 0.275 54.347 54.000 0.120 0.000 0.838 173 D CB 1.360 42.201 40.800 0.069 0.000 1.162 173 D HN 0.244 nan 8.370 nan 0.000 0.472 174 I N 2.088 122.779 120.570 0.201 0.000 2.503 174 I HA 0.207 4.377 4.170 0.000 0.000 0.282 174 I C -1.093 175.132 176.117 0.180 0.000 1.059 174 I CA -0.720 60.680 61.300 0.166 0.000 1.081 174 I CB 1.918 40.021 38.000 0.171 0.000 1.210 174 I HN 0.038 nan 8.210 nan 0.000 0.450 175 V N 7.373 127.344 119.914 0.095 0.000 2.370 175 V HA 0.405 4.525 4.120 0.000 0.000 0.283 175 V C -0.190 175.944 176.094 0.066 0.000 1.023 175 V CA -0.570 61.777 62.300 0.078 0.000 0.857 175 V CB 2.212 34.064 31.823 0.048 0.000 0.985 175 V HN 0.357 nan 8.190 nan 0.000 0.443 176 V N 7.774 127.732 119.914 0.073 0.000 2.334 176 V HA 0.323 4.443 4.120 0.000 0.000 0.267 176 V C 0.281 176.397 176.094 0.037 0.000 1.040 176 V CA -0.276 62.060 62.300 0.059 0.000 0.866 176 V CB 1.168 33.034 31.823 0.072 0.000 1.019 176 V HN 0.693 nan 8.190 nan 0.000 0.468 177 L N 5.046 126.282 121.223 0.022 0.000 2.452 177 L HA 0.719 5.059 4.340 0.000 0.000 0.267 177 L C 0.364 177.210 176.870 -0.039 0.000 1.188 177 L CA 0.500 55.333 54.840 -0.011 0.000 0.821 177 L CB 1.139 43.187 42.059 -0.019 0.000 1.102 177 L HN 0.884 nan 8.230 nan 0.000 0.470 178 A N 2.330 125.092 122.820 -0.096 0.000 2.395 178 A HA 0.346 4.666 4.320 0.000 0.000 0.296 178 A C -1.480 176.005 177.584 -0.165 0.000 0.983 178 A CA -0.771 51.195 52.037 -0.120 0.000 0.581 178 A CB -0.263 18.740 19.000 0.006 0.000 1.426 178 A HN 0.434 nan 8.150 nan 0.000 0.503 179 F N 0.297 120.270 119.950 0.039 0.000 2.406 179 F HA 0.523 5.050 4.527 0.000 0.000 0.327 179 F C 1.465 177.297 175.800 0.054 0.000 1.153 179 F CA 0.927 58.957 58.000 0.051 0.000 1.218 179 F CB 1.237 40.267 39.000 0.049 0.000 1.215 179 F HN 0.653 nan 8.300 nan 0.000 0.570 180 Q N 1.943 121.923 119.800 0.299 0.000 2.268 180 Q HA 0.267 4.607 4.340 0.000 0.000 0.289 180 Q C -1.230 174.869 176.000 0.165 0.000 0.893 180 Q CA -0.077 55.835 55.803 0.182 0.000 1.057 180 Q CB 0.032 28.859 28.738 0.149 0.000 1.173 180 Q HN 0.428 nan 8.270 nan 0.000 0.449 181 K N -1.612 118.891 120.400 0.173 0.000 2.622 181 K HA 0.640 4.960 4.320 0.000 0.000 0.273 181 K C -1.140 175.506 176.600 0.077 0.000 0.957 181 K CA 0.326 56.681 56.287 0.114 0.000 0.861 181 K CB 0.492 33.063 32.500 0.118 0.000 1.405 181 K HN -0.026 nan 8.250 nan 0.000 0.406 182 A N 1.044 123.891 122.820 0.044 0.000 2.054 182 A HA 0.309 4.629 4.320 0.000 0.000 0.221 182 A C -0.020 177.550 177.584 -0.023 0.000 1.587 182 A CA 0.830 52.875 52.037 0.013 0.000 0.664 182 A CB -0.236 18.773 19.000 0.015 0.000 1.248 182 A HN 0.454 nan 8.150 nan 0.000 0.527 183 S N 0.860 116.552 115.700 -0.013 0.000 2.520 183 S HA 0.541 5.011 4.470 0.000 0.000 0.324 183 S C -0.531 174.067 174.600 -0.004 0.000 1.069 183 S CA -0.568 57.614 58.200 -0.031 0.000 1.121 183 S CB 0.263 63.444 63.200 -0.032 0.000 0.971 183 S HN 0.404 nan 8.310 nan 0.000 0.463 184 S N 4.618 120.325 115.700 0.012 0.000 2.584 184 S HA 0.603 5.073 4.470 0.000 0.000 0.273 184 S C -0.291 174.325 174.600 0.026 0.000 1.311 184 S CA -0.563 57.673 58.200 0.059 0.000 1.034 184 S CB 0.650 63.942 63.200 0.154 0.000 0.939 184 S HN 0.734 nan 8.310 nan 0.000 0.513 185 I N 1.972 122.539 120.570 -0.005 0.000 2.656 185 I HA 0.374 4.545 4.170 0.000 0.000 0.292 185 I C -1.441 174.564 176.117 -0.187 0.000 1.144 185 I CA -0.670 60.559 61.300 -0.119 0.000 1.038 185 I CB 2.119 39.983 38.000 -0.227 0.000 1.244 185 I HN 0.310 nan 8.210 nan 0.000 0.420 186 V N 6.419 126.228 119.914 -0.175 0.000 2.531 186 V HA 0.403 4.523 4.120 0.000 0.000 0.301 186 V C -1.328 174.662 176.094 -0.172 0.000 1.034 186 V CA -0.684 61.532 62.300 -0.140 0.000 0.865 186 V CB 1.770 33.560 31.823 -0.055 0.000 0.995 186 V HN 0.407 nan 8.190 nan 0.000 0.424 187 Y N 4.359 124.704 120.300 0.074 0.000 2.342 187 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 187 Y C 0.414 176.344 175.900 0.051 0.000 0.965 187 Y CA -0.612 57.534 58.100 0.076 0.000 1.159 187 Y CB 1.237 39.734 38.460 0.063 0.000 1.157 187 Y HN 0.456 nan 8.280 nan 0.000 0.486 188 K N 1.698 122.216 120.400 0.196 0.000 2.283 188 K HA 0.904 5.224 4.320 0.000 0.000 0.257 188 K C -0.764 175.907 176.600 0.119 0.000 1.066 188 K CA -1.130 55.224 56.287 0.112 0.000 0.891 188 K CB 1.425 33.949 32.500 0.040 0.000 1.438 188 K HN 0.397 nan 8.250 nan 0.000 0.464 189 K N 0.544 120.990 120.400 0.077 0.000 2.422 189 K HA 0.262 4.582 4.320 0.000 0.000 0.251 189 K C -0.430 176.201 176.600 0.053 0.000 0.933 189 K CA -0.712 55.625 56.287 0.084 0.000 0.798 189 K CB 1.247 33.790 32.500 0.072 0.000 1.238 189 K HN 0.681 nan 8.250 nan 0.000 0.428 190 E N 0.783 121.025 120.200 0.070 0.000 3.355 190 E HA -0.064 4.286 4.350 0.000 0.000 0.234 190 E C 1.023 177.621 176.600 -0.002 0.000 0.952 190 E CA 1.998 58.417 56.400 0.033 0.000 0.928 190 E CB -1.110 28.628 29.700 0.064 0.000 0.873 190 E HN 1.126 nan 8.360 nan 0.000 0.525 191 G N 3.758 112.534 108.800 -0.039 0.000 3.736 191 G HA2 -0.229 3.731 3.960 0.000 0.000 0.196 191 G HA3 -0.229 3.731 3.960 0.000 0.000 0.196 191 G C -0.454 174.411 174.900 -0.059 0.000 1.811 191 G CA -0.242 44.828 45.100 -0.049 0.000 1.175 191 G HN 0.513 nan 8.290 nan 0.000 0.429 192 E N 2.508 122.685 120.200 -0.038 0.000 2.820 192 E HA 0.100 4.450 4.350 0.000 0.000 0.251 192 E C 0.534 177.088 176.600 -0.076 0.000 0.944 192 E CA 0.284 56.658 56.400 -0.044 0.000 0.955 192 E CB 0.405 30.091 29.700 -0.022 0.000 0.904 192 E HN 0.459 nan 8.360 nan 0.000 0.513 193 Q N 3.702 123.454 119.800 -0.081 0.000 2.276 193 Q HA 0.028 4.368 4.340 0.000 0.000 0.267 193 Q C -0.761 175.162 176.000 -0.128 0.000 1.135 193 Q CA -0.261 55.481 55.803 -0.101 0.000 0.910 193 Q CB 0.467 29.156 28.738 -0.081 0.000 1.271 193 Q HN 0.311 nan 8.270 nan 0.000 0.417 194 V N 4.158 123.970 119.914 -0.170 0.000 2.686 194 V HA 0.260 4.380 4.120 0.000 0.000 0.295 194 V C 0.371 176.254 176.094 -0.351 0.000 1.055 194 V CA 0.007 62.136 62.300 -0.285 0.000 1.050 194 V CB 1.378 32.984 31.823 -0.361 0.000 0.984 194 V HN 0.746 nan 8.190 nan 0.000 0.482 195 E N 1.782 121.707 120.200 -0.458 0.000 2.343 195 E HA 0.632 4.982 4.350 0.000 0.000 0.270 195 E C -1.932 174.346 176.600 -0.536 0.000 0.895 195 E CA -0.490 55.699 56.400 -0.352 0.000 0.767 195 E CB 2.481 32.071 29.700 -0.183 0.000 1.248 195 E HN 0.471 nan 8.360 nan 0.000 0.440 196 F N 0.001 119.921 119.950 -0.049 0.000 2.613 196 F HA 0.491 5.018 4.527 0.000 0.000 0.314 196 F C 0.039 175.579 175.800 -0.434 0.000 1.075 196 F CA -0.633 57.263 58.000 -0.174 0.000 0.945 196 F CB 2.381 41.321 39.000 -0.100 0.000 1.310 196 F HN 0.157 nan 8.300 nan 0.000 0.467 197 S N 1.451 116.874 115.700 -0.461 0.000 2.592 197 S HA 0.728 5.198 4.470 0.000 0.000 0.275 197 S C -1.942 172.320 174.600 -0.564 0.000 1.169 197 S CA -0.528 57.319 58.200 -0.588 0.000 0.958 197 S CB 0.398 63.528 63.200 -0.117 0.000 1.095 197 S HN 0.410 nan 8.310 nan 0.000 0.471 198 F N 4.147 124.123 119.950 0.044 0.000 2.553 198 F HA 0.576 5.103 4.527 0.000 0.000 0.335 198 F C -2.356 173.550 175.800 0.177 0.000 1.148 198 F CA -1.735 56.296 58.000 0.052 0.000 0.963 198 F CB 1.284 40.190 39.000 -0.157 0.000 1.217 198 F HN 0.233 nan 8.300 nan 0.000 0.441 199 P HA 0.553 nan 4.420 nan 0.000 0.285 199 P C -0.626 176.799 177.300 0.207 0.000 1.285 199 P CA -0.400 62.814 63.100 0.189 0.000 0.854 199 P CB 2.848 34.610 31.700 0.104 0.000 1.180 200 L N -0.011 121.226 121.223 0.024 0.000 2.741 200 L HA 0.702 5.042 4.340 0.000 0.000 0.217 200 L C 0.293 177.140 176.870 -0.038 0.000 1.579 200 L CA -0.440 54.353 54.840 -0.079 0.000 2.792 200 L CB -0.081 41.868 42.059 -0.183 0.000 2.589 200 L HN 0.453 nan 8.230 nan 0.000 0.856 201 A N -1.217 121.576 122.820 -0.045 0.000 3.134 201 A HA 0.360 4.680 4.320 0.000 0.000 0.237 201 A C -0.294 177.384 177.584 0.156 0.000 1.233 201 A CA -0.562 51.520 52.037 0.076 0.000 1.112 201 A CB -0.500 18.541 19.000 0.070 0.000 1.365 201 A HN 0.515 nan 8.150 nan 0.000 0.796 202 F N 0.679 120.631 119.950 0.003 0.000 2.454 202 F HA -0.415 4.113 4.527 0.000 0.000 0.636 202 F C 1.681 177.481 175.800 -0.001 0.000 0.602 202 F CA 3.454 61.456 58.000 0.004 0.000 1.049 202 F CB -1.926 37.081 39.000 0.011 0.000 1.471 202 F HN 1.557 nan 8.300 nan 0.000 0.254 203 T N -1.968 112.698 114.554 0.187 0.000 0.542 203 T HA 0.069 4.420 4.350 0.000 0.000 0.774 203 T C -0.426 174.328 174.700 0.090 0.000 0.992 203 T CA 0.172 62.340 62.100 0.113 0.000 4.077 203 T CB -1.089 67.820 68.868 0.068 0.000 2.303 203 T HN 1.050 nan 8.240 nan 0.000 0.398 204 V N 0.861 120.819 119.914 0.073 0.000 3.165 204 V HA 1.066 5.186 4.120 0.000 0.000 0.307 204 V C 0.098 176.202 176.094 0.017 0.000 1.281 204 V CA 0.104 62.432 62.300 0.046 0.000 1.056 204 V CB 1.627 33.481 31.823 0.052 0.000 1.178 204 V HN 1.711 nan 8.190 nan 0.000 0.475 205 E N -0.472 119.727 120.200 -0.002 0.000 5.961 205 E HA 0.052 4.403 4.350 0.000 0.000 0.549 205 E C -1.250 175.321 176.600 -0.048 0.000 1.277 205 E CA -0.297 56.078 56.400 -0.042 0.000 3.012 205 E CB -0.141 29.465 29.700 -0.157 0.000 0.791 205 E HN 0.570 nan 8.360 nan 0.000 0.266 206 K N 1.062 121.432 120.400 -0.050 0.000 2.774 206 K HA 0.408 4.728 4.320 0.000 0.000 0.297 206 K C 0.035 176.600 176.600 -0.058 0.000 1.044 206 K CA 0.055 56.316 56.287 -0.043 0.000 1.011 206 K CB -0.153 32.327 32.500 -0.033 0.000 1.214 206 K HN 0.499 nan 8.250 nan 0.000 0.477 207 L N 2.357 123.551 121.223 -0.049 0.000 3.027 207 L HA -0.130 4.210 4.340 0.000 0.000 0.300 207 L C 0.585 177.410 176.870 -0.075 0.000 0.991 207 L CA 0.205 55.013 54.840 -0.054 0.000 1.110 207 L CB -1.325 40.709 42.059 -0.043 0.000 1.587 207 L HN 0.695 nan 8.230 nan 0.000 0.419 208 T N -1.677 112.823 114.554 -0.089 0.000 3.043 208 T HA 0.446 4.796 4.350 0.000 0.000 0.272 208 T C 0.668 175.291 174.700 -0.128 0.000 0.990 208 T CA 0.152 62.184 62.100 -0.114 0.000 0.897 208 T CB 1.092 69.877 68.868 -0.139 0.000 1.111 208 T HN 0.706 nan 8.240 nan 0.000 0.529 209 G N 0.831 109.551 108.800 -0.135 0.000 2.616 209 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 209 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 209 G C -1.389 173.379 174.900 -0.219 0.000 1.489 209 G CA -0.257 44.742 45.100 -0.169 0.000 0.836 209 G HN 0.851 nan 8.290 nan 0.000 0.527 210 S N -0.804 114.761 115.700 -0.225 0.000 2.678 210 S HA 0.885 5.355 4.470 0.000 0.000 0.290 210 S C -0.101 174.424 174.600 -0.125 0.000 1.047 210 S CA 0.145 58.187 58.200 -0.263 0.000 0.851 210 S CB 1.329 64.435 63.200 -0.157 0.000 1.058 210 S HN 2.446 nan 8.310 nan 0.000 0.451 211 G N 0.871 109.663 108.800 -0.013 0.000 2.694 211 G HA2 0.818 4.778 3.960 0.000 0.000 0.246 211 G HA3 0.818 4.778 3.960 0.000 0.000 0.246 211 G C -1.620 173.516 174.900 0.394 0.000 1.205 211 G CA -0.048 45.157 45.100 0.175 0.000 0.891 211 G HN 1.431 nan 8.290 nan 0.000 0.515 212 E N -1.863 118.540 120.200 0.339 0.000 2.422 212 E HA 0.543 4.893 4.350 0.000 0.000 0.280 212 E C -2.078 174.630 176.600 0.180 0.000 1.091 212 E CA -0.947 55.568 56.400 0.193 0.000 0.849 212 E CB 1.708 31.418 29.700 0.016 0.000 1.353 212 E HN 0.814 nan 8.360 nan 0.000 0.449 213 L N 0.982 122.252 121.223 0.079 0.000 2.317 213 L HA 0.665 5.005 4.340 0.000 0.000 0.281 213 L C -1.720 175.378 176.870 0.380 0.000 1.024 213 L CA -0.130 54.798 54.840 0.148 0.000 0.810 213 L CB 0.785 42.823 42.059 -0.034 0.000 1.240 213 L HN 0.590 nan 8.230 nan 0.000 0.427 214 W N 4.750 126.100 121.300 0.084 0.000 2.666 214 W HA 0.507 5.167 4.660 0.000 0.000 0.334 214 W C -0.918 175.743 176.519 0.237 0.000 1.051 214 W CA -0.767 56.789 57.345 0.352 0.000 1.224 214 W CB 1.144 30.763 29.460 0.265 0.000 1.405 214 W HN 0.429 nan 8.180 nan 0.000 0.513 215 W N 3.226 124.713 121.300 0.311 0.000 2.883 215 W HA 0.417 5.077 4.660 0.000 0.000 0.335 215 W C -1.091 175.470 176.519 0.071 0.000 1.083 215 W CA -1.270 56.147 57.345 0.120 0.000 1.233 215 W CB 2.014 31.489 29.460 0.025 0.000 1.412 215 W HN 0.447 nan 8.180 nan 0.000 0.490 216 Q N 4.131 124.105 119.800 0.290 0.000 2.506 216 Q HA 0.577 4.917 4.340 0.000 0.000 0.242 216 Q C 0.222 176.496 176.000 0.457 0.000 1.060 216 Q CA -0.560 55.407 55.803 0.274 0.000 0.826 216 Q CB 1.319 30.123 28.738 0.111 0.000 1.169 216 Q HN 0.365 nan 8.270 nan 0.000 0.521 217 A N 2.286 125.367 122.820 0.436 0.000 2.445 217 A HA 0.067 4.387 4.320 0.000 0.000 0.242 217 A C 0.107 177.797 177.584 0.176 0.000 1.075 217 A CA -0.307 51.884 52.037 0.257 0.000 0.777 217 A CB 0.319 19.279 19.000 -0.066 0.000 1.013 217 A HN 0.770 nan 8.150 nan 0.000 0.493 218 E N 0.881 121.189 120.200 0.180 0.000 2.366 218 E HA 0.238 4.588 4.350 0.000 0.000 0.266 218 E C 0.622 177.282 176.600 0.100 0.000 1.015 218 E CA 0.151 56.648 56.400 0.162 0.000 0.906 218 E CB 0.076 29.913 29.700 0.228 0.000 0.979 218 E HN 0.713 nan 8.360 nan 0.000 0.443 219 R N 2.030 122.588 120.500 0.097 0.000 2.299 219 R HA -0.286 4.054 4.340 0.000 0.000 0.153 219 R C 0.420 176.735 176.300 0.024 0.000 0.885 219 R CA 1.718 57.857 56.100 0.067 0.000 1.883 219 R CB -1.855 28.494 30.300 0.082 0.000 0.864 219 R HN 0.575 nan 8.270 nan 0.000 0.666 220 A N 1.070 123.885 122.820 -0.009 0.000 3.017 220 A HA 0.223 4.544 4.320 0.000 0.000 0.283 220 A C 1.182 178.746 177.584 -0.033 0.000 1.892 220 A CA 0.986 52.993 52.037 -0.049 0.000 1.469 220 A CB -0.042 18.891 19.000 -0.112 0.000 0.999 220 A HN 0.372 nan 8.150 nan 0.000 0.605 221 S N 1.321 117.011 115.700 -0.015 0.000 2.493 221 S HA -0.086 4.384 4.470 0.000 0.000 0.243 221 S C 1.284 175.860 174.600 -0.038 0.000 0.991 221 S CA 1.008 59.205 58.200 -0.006 0.000 0.957 221 S CB -0.421 62.779 63.200 0.000 0.000 0.756 221 S HN 0.755 nan 8.310 nan 0.000 0.521 222 S N 2.256 117.913 115.700 -0.072 0.000 3.772 222 S HA 0.104 4.574 4.470 0.000 0.000 0.191 222 S C 0.492 174.993 174.600 -0.165 0.000 1.060 222 S CA -0.259 57.871 58.200 -0.118 0.000 1.051 222 S CB -0.269 62.850 63.200 -0.134 0.000 1.578 222 S HN 0.308 nan 8.310 nan 0.000 0.481 223 S N 1.379 116.987 115.700 -0.154 0.000 2.607 223 S HA 0.422 4.892 4.470 0.000 0.000 0.272 223 S C 0.982 175.286 174.600 -0.494 0.000 1.166 223 S CA -0.775 57.290 58.200 -0.225 0.000 1.021 223 S CB 0.275 63.432 63.200 -0.071 0.000 1.113 223 S HN 0.667 nan 8.310 nan 0.000 0.531 224 K N -0.771 119.077 120.400 -0.920 0.000 3.512 224 K HA -0.118 4.202 4.320 0.000 0.000 0.309 224 K C -0.617 174.577 176.600 -2.343 0.000 1.350 224 K CA 0.644 55.801 56.287 -1.883 0.000 0.960 224 K CB -1.941 30.130 32.500 -0.714 0.000 1.290 224 K HN 0.511 nan 8.250 nan 0.000 0.454 225 S N 0.564 115.426 115.700 -1.398 0.000 2.523 225 S HA 0.580 5.050 4.470 0.000 0.000 0.275 225 S C -0.204 173.991 174.600 -0.674 0.000 1.281 225 S CA -0.208 57.477 58.200 -0.858 0.000 1.050 225 S CB 0.265 63.214 63.200 -0.419 0.000 0.937 225 S HN 0.383 nan 8.310 nan 0.000 0.492 226 W N 0.642 121.854 121.300 -0.147 0.000 2.733 226 W HA 0.721 5.381 4.660 0.000 0.000 0.441 226 W C -1.644 174.813 176.519 -0.104 0.000 1.036 226 W CA -1.201 56.055 57.345 -0.148 0.000 1.208 226 W CB 0.521 29.782 29.460 -0.331 0.000 1.454 226 W HN 0.621 nan 8.180 nan 0.000 0.610 227 I N 1.404 122.104 120.570 0.217 0.000 2.644 227 I HA 0.660 4.830 4.170 0.000 0.000 0.291 227 I C -1.207 174.935 176.117 0.041 0.000 1.180 227 I CA -0.535 60.823 61.300 0.096 0.000 1.040 227 I CB 2.163 40.191 38.000 0.046 0.000 1.255 227 I HN 0.514 nan 8.210 nan 0.000 0.422 228 T N 6.514 121.111 114.554 0.072 0.000 2.829 228 T HA 0.690 5.040 4.350 0.000 0.000 0.280 228 T C -0.762 174.096 174.700 0.264 0.000 0.999 228 T CA -0.463 61.712 62.100 0.124 0.000 0.983 228 T CB 1.319 70.225 68.868 0.062 0.000 0.968 228 T HN 0.409 nan 8.240 nan 0.000 0.446 229 F N -0.251 119.713 119.950 0.022 0.000 2.578 229 F HA 0.848 5.375 4.527 0.000 0.000 0.311 229 F C -1.346 174.465 175.800 0.018 0.000 1.094 229 F CA -2.318 55.700 58.000 0.031 0.000 0.923 229 F CB 1.004 40.036 39.000 0.054 0.000 1.230 229 F HN 0.450 nan 8.300 nan 0.000 0.450 230 D N 2.177 122.549 120.400 -0.047 0.000 2.248 230 D HA 0.736 5.376 4.640 0.000 0.000 0.246 230 D C -1.466 174.714 176.300 -0.200 0.000 1.027 230 D CA -0.140 53.767 54.000 -0.156 0.000 0.853 230 D CB 1.884 42.651 40.800 -0.055 0.000 1.243 230 D HN 0.592 nan 8.370 nan 0.000 0.462 231 L N 2.381 123.458 121.223 -0.244 0.000 2.354 231 L HA 0.634 4.974 4.340 0.000 0.000 0.264 231 L C -0.983 175.812 176.870 -0.125 0.000 1.008 231 L CA -0.594 54.130 54.840 -0.194 0.000 0.819 231 L CB 2.013 43.909 42.059 -0.271 0.000 1.339 231 L HN 0.332 nan 8.230 nan 0.000 0.420 232 K N 1.774 122.124 120.400 -0.083 0.000 2.587 232 K HA 0.423 4.743 4.320 0.000 0.000 0.256 232 K C -0.541 176.035 176.600 -0.039 0.000 0.974 232 K CA -0.861 55.391 56.287 -0.060 0.000 0.855 232 K CB 1.675 34.150 32.500 -0.041 0.000 1.292 232 K HN 0.775 nan 8.250 nan 0.000 0.444 233 N N 1.020 119.700 118.700 -0.034 0.000 1.352 233 N HA -0.332 4.408 4.740 0.000 0.000 0.096 233 N C -0.959 174.547 175.510 -0.007 0.000 0.792 233 N CA 0.989 54.034 53.050 -0.008 0.000 0.831 233 N CB -0.242 38.251 38.487 0.010 0.000 0.865 233 N HN 0.591 nan 8.380 nan 0.000 0.716 234 K N 1.179 121.591 120.400 0.021 0.000 2.715 234 K HA 0.140 4.460 4.320 0.000 0.000 0.248 234 K C -0.596 176.015 176.600 0.019 0.000 1.276 234 K CA 0.513 56.812 56.287 0.021 0.000 1.209 234 K CB -0.798 31.739 32.500 0.062 0.000 1.509 234 K HN 0.407 nan 8.250 nan 0.000 0.261 235 E N 0.347 120.549 120.200 0.003 0.000 2.291 235 E HA 0.279 4.630 4.350 0.000 0.000 0.276 235 E C -1.460 175.138 176.600 -0.002 0.000 0.896 235 E CA -0.569 55.837 56.400 0.009 0.000 0.774 235 E CB 2.058 31.762 29.700 0.007 0.000 1.227 235 E HN -0.029 nan 8.360 nan 0.000 0.413 236 V N 1.368 121.298 119.914 0.026 0.000 2.962 236 V HA 0.812 4.932 4.120 0.000 0.000 0.313 236 V C -0.861 175.280 176.094 0.078 0.000 1.099 236 V CA -0.838 61.489 62.300 0.044 0.000 0.971 236 V CB 2.185 34.079 31.823 0.118 0.000 1.028 236 V HN 0.766 nan 8.190 nan 0.000 0.430 237 S N 0.445 116.206 115.700 0.103 0.000 2.556 237 S HA 0.444 4.914 4.470 0.000 0.000 0.280 237 S C -0.903 173.790 174.600 0.155 0.000 1.141 237 S CA -0.641 57.625 58.200 0.109 0.000 0.883 237 S CB 1.390 64.627 63.200 0.061 0.000 1.103 237 S HN 1.470 nan 8.310 nan 0.000 0.453 238 V N 1.932 121.938 119.914 0.154 0.000 2.479 238 V HA 0.592 4.712 4.120 0.000 0.000 0.281 238 V C 1.251 177.415 176.094 0.116 0.000 1.031 238 V CA 1.107 63.505 62.300 0.164 0.000 1.038 238 V CB 0.139 32.034 31.823 0.120 0.000 0.981 238 V HN 1.247 nan 8.190 nan 0.000 0.478 239 K N 4.173 124.647 120.400 0.124 0.000 2.009 239 K HA 0.317 4.638 4.320 0.000 0.000 0.210 239 K C 1.238 177.876 176.600 0.063 0.000 1.049 239 K CA 2.882 59.215 56.287 0.078 0.000 0.929 239 K CB -0.709 31.835 32.500 0.073 0.000 0.714 239 K HN 1.956 nan 8.250 nan 0.000 0.440 240 R N -3.805 116.738 120.500 0.071 0.000 3.135 240 R HA 0.522 4.862 4.340 0.000 0.000 0.276 240 R C 0.125 176.466 176.300 0.067 0.000 0.925 240 R CA 0.031 56.166 56.100 0.058 0.000 0.809 240 R CB -0.798 29.528 30.300 0.044 0.000 1.511 240 R HN 1.406 nan 8.270 nan 0.000 0.486 241 V N -1.426 118.526 119.914 0.062 0.000 3.659 241 V HA 0.099 4.219 4.120 0.000 0.000 0.522 241 V C 1.146 177.280 176.094 0.067 0.000 0.682 241 V CA 1.441 63.787 62.300 0.077 0.000 2.079 241 V CB -1.574 30.328 31.823 0.132 0.000 2.491 241 V HN 2.531 nan 8.190 nan 0.000 0.514 242 T N -2.278 112.311 114.554 0.059 0.000 8.941 242 T HA -0.064 4.286 4.350 0.000 0.000 0.275 242 T C 0.048 174.751 174.700 0.005 0.000 1.337 242 T CA 1.080 63.205 62.100 0.042 0.000 1.946 242 T CB -0.783 68.110 68.868 0.041 0.000 2.019 242 T HN 1.850 nan 8.240 nan 0.000 0.186 243 Q N 1.170 120.969 119.800 -0.001 0.000 0.766 243 Q HA -0.313 4.027 4.340 0.000 0.000 0.364 243 Q C 0.274 176.247 176.000 -0.044 0.000 1.063 243 Q CA 2.225 58.012 55.803 -0.026 0.000 0.399 243 Q CB -0.889 27.820 28.738 -0.047 0.000 5.348 243 Q HN 0.859 nan 8.270 nan 0.000 0.398 244 D N -0.956 119.401 120.400 -0.072 0.000 4.072 244 D HA -0.206 4.434 4.640 0.000 0.000 0.146 244 D C -2.002 174.277 176.300 -0.036 0.000 0.777 244 D CA 2.211 56.148 54.000 -0.105 0.000 1.099 244 D CB -1.796 38.896 40.800 -0.180 0.000 0.497 244 D HN 0.595 nan 8.370 nan 0.000 0.483 245 P HA 0.264 nan 4.420 nan 0.000 0.279 245 P C -0.434 176.908 177.300 0.070 0.000 1.276 245 P CA -0.267 62.920 63.100 0.145 0.000 0.801 245 P CB 0.531 32.488 31.700 0.429 0.000 1.127 246 K N 0.569 121.002 120.400 0.055 0.000 3.165 246 K HA 0.164 4.484 4.320 0.000 0.000 0.270 246 K C -0.008 176.616 176.600 0.040 0.000 1.111 246 K CA -0.048 56.257 56.287 0.030 0.000 1.216 246 K CB -1.847 30.657 32.500 0.007 0.000 1.229 246 K HN 0.314 nan 8.250 nan 0.000 0.435 247 L N 1.273 122.533 121.223 0.062 0.000 2.584 247 L HA 0.043 4.383 4.340 0.000 0.000 0.272 247 L C 0.415 177.331 176.870 0.075 0.000 1.195 247 L CA 0.410 55.300 54.840 0.084 0.000 0.920 247 L CB -0.065 42.060 42.059 0.110 0.000 1.173 247 L HN 0.262 nan 8.230 nan 0.000 0.489 248 Q N 3.185 123.031 119.800 0.077 0.000 2.266 248 Q HA 0.660 5.000 4.340 0.000 0.000 0.261 248 Q C -0.776 175.281 176.000 0.095 0.000 0.985 248 Q CA -0.659 55.187 55.803 0.073 0.000 0.873 248 Q CB 2.979 31.749 28.738 0.054 0.000 1.306 248 Q HN 0.617 nan 8.270 nan 0.000 0.447 249 M N 0.136 119.793 119.600 0.096 0.000 2.644 249 M HA 0.599 5.079 4.480 0.000 0.000 0.304 249 M C -0.387 175.987 176.300 0.123 0.000 1.215 249 M CA -0.497 54.873 55.300 0.117 0.000 0.871 249 M CB 1.882 34.550 32.600 0.113 0.000 1.740 249 M HN 0.715 nan 8.290 nan 0.000 0.464 250 G N 1.307 110.194 108.800 0.146 0.000 2.537 250 G HA2 0.271 4.231 3.960 0.000 0.000 0.273 250 G HA3 0.271 4.231 3.960 0.000 0.000 0.273 250 G C -0.101 174.872 174.900 0.121 0.000 1.189 250 G CA -0.390 44.795 45.100 0.142 0.000 0.881 250 G HN 0.880 nan 8.290 nan 0.000 0.535 251 K N -0.724 119.736 120.400 0.101 0.000 2.356 251 K HA 0.083 4.403 4.320 0.000 0.000 0.195 251 K C 0.440 177.084 176.600 0.073 0.000 1.037 251 K CA 0.504 56.840 56.287 0.081 0.000 1.014 251 K CB 0.134 32.674 32.500 0.066 0.000 0.815 251 K HN 0.318 nan 8.250 nan 0.000 0.507 252 K N 1.247 121.695 120.400 0.080 0.000 2.182 252 K HA 0.207 4.528 4.320 0.000 0.000 0.262 252 K C 0.793 177.408 176.600 0.026 0.000 0.957 252 K CA -0.402 55.921 56.287 0.059 0.000 0.842 252 K CB 1.679 34.224 32.500 0.076 0.000 1.099 252 K HN -0.146 nan 8.250 nan 0.000 0.438 253 L N 1.863 123.082 121.223 -0.006 0.000 2.198 253 L HA -0.194 4.146 4.340 0.000 0.000 0.218 253 L C -0.925 175.889 176.870 -0.093 0.000 1.084 253 L CA 1.863 56.668 54.840 -0.058 0.000 0.779 253 L CB -1.135 40.849 42.059 -0.125 0.000 0.890 253 L HN 0.538 nan 8.230 nan 0.000 0.439 254 P HA 0.135 nan 4.420 nan 0.000 0.235 254 P C -0.324 176.728 177.300 -0.412 0.000 1.725 254 P CA -0.420 62.559 63.100 -0.201 0.000 0.894 254 P CB -0.104 31.514 31.700 -0.137 0.000 1.704 255 L N 0.604 121.705 121.223 -0.203 0.000 4.422 255 L HA -0.231 4.109 4.340 0.000 0.000 0.545 255 L C 0.241 176.830 176.870 -0.467 0.000 1.042 255 L CA 1.590 56.339 54.840 -0.152 0.000 0.533 255 L CB -1.246 40.930 42.059 0.194 0.000 0.674 255 L HN 0.433 nan 8.230 nan 0.000 1.072 256 H N 2.907 121.982 119.070 0.009 0.000 2.953 256 H HA 0.371 4.927 4.556 0.000 0.000 0.290 256 H C -0.216 175.130 175.328 0.031 0.000 1.113 256 H CA -0.805 55.217 56.048 -0.043 0.000 1.454 256 H CB 1.101 30.852 29.762 -0.018 0.000 1.525 256 H HN 0.467 nan 8.280 nan 0.000 0.505 257 L N 4.367 125.679 121.223 0.148 0.000 2.485 257 L HA 0.139 4.479 4.340 0.000 0.000 0.279 257 L C 0.027 177.128 176.870 0.385 0.000 1.124 257 L CA 0.183 55.199 54.840 0.294 0.000 0.888 257 L CB -0.162 42.131 42.059 0.390 0.000 1.217 257 L HN 0.661 nan 8.230 nan 0.000 0.464 258 T N 2.805 117.497 114.554 0.231 0.000 2.837 258 T HA 0.451 4.801 4.350 0.000 0.000 0.285 258 T C -0.285 174.493 174.700 0.131 0.000 0.984 258 T CA -0.715 61.465 62.100 0.134 0.000 1.049 258 T CB 2.052 70.957 68.868 0.062 0.000 0.947 258 T HN 0.528 nan 8.240 nan 0.000 0.472 259 L N 5.289 126.540 121.223 0.048 0.000 2.324 259 L HA 0.379 4.719 4.340 0.000 0.000 0.274 259 L C -1.921 174.904 176.870 -0.075 0.000 1.012 259 L CA -2.400 52.451 54.840 0.019 0.000 0.859 259 L CB 1.900 43.974 42.059 0.026 0.000 1.224 259 L HN 0.493 nan 8.230 nan 0.000 0.429 260 P HA -0.198 nan 4.420 nan 0.000 0.212 260 P C -0.845 176.373 177.300 -0.138 0.000 0.907 260 P CA 1.259 64.304 63.100 -0.092 0.000 0.993 260 P CB 0.138 31.790 31.700 -0.080 0.000 0.646 261 Q N -0.522 119.165 119.800 -0.188 0.000 2.271 261 Q HA 0.603 4.943 4.340 0.000 0.000 0.258 261 Q C -0.699 175.128 176.000 -0.288 0.000 0.936 261 Q CA -1.028 54.658 55.803 -0.195 0.000 0.909 261 Q CB 1.219 29.858 28.738 -0.166 0.000 1.253 261 Q HN 0.079 nan 8.270 nan 0.000 0.440 262 A N 5.536 128.235 122.820 -0.203 0.000 2.993 262 A HA 0.196 4.516 4.320 0.000 0.000 0.281 262 A C 0.077 177.543 177.584 -0.195 0.000 1.847 262 A CA -0.264 51.659 52.037 -0.189 0.000 1.470 262 A CB -0.811 18.144 19.000 -0.074 0.000 1.028 262 A HN 0.733 nan 8.150 nan 0.000 0.604 263 L N 2.093 123.082 121.223 -0.390 0.000 2.436 263 L HA 0.185 4.525 4.340 0.000 0.000 0.265 263 L C -1.292 175.540 176.870 -0.063 0.000 1.168 263 L CA -1.912 52.781 54.840 -0.244 0.000 0.815 263 L CB 0.638 42.496 42.059 -0.335 0.000 1.109 263 L HN 0.307 nan 8.230 nan 0.000 0.462 264 P HA -0.215 nan 4.420 nan 0.000 0.216 264 P C 1.153 178.288 177.300 -0.275 0.000 1.150 264 P CA 1.029 63.999 63.100 -0.217 0.000 0.843 264 P CB 0.047 31.477 31.700 -0.450 0.000 0.787 265 Q N -1.510 118.211 119.800 -0.132 0.000 2.436 265 Q HA -0.131 4.209 4.340 0.000 0.000 0.209 265 Q C 0.409 176.287 176.000 -0.204 0.000 0.965 265 Q CA 1.258 56.932 55.803 -0.214 0.000 0.910 265 Q CB -0.993 27.587 28.738 -0.264 0.000 0.980 265 Q HN 0.346 nan 8.270 nan 0.000 0.491 266 Y N 1.394 121.555 120.300 -0.231 0.000 2.676 266 Y HA 0.517 5.067 4.550 0.000 0.000 0.331 266 Y C 0.629 176.448 175.900 -0.135 0.000 1.128 266 Y CA -0.566 57.344 58.100 -0.316 0.000 1.360 266 Y CB -0.232 38.050 38.460 -0.296 0.000 1.176 266 Y HN 0.145 nan 8.280 nan 0.000 0.518 267 A N -0.092 122.833 122.820 0.174 0.000 2.317 267 A HA 0.899 5.219 4.320 0.000 0.000 0.327 267 A C 0.572 178.467 177.584 0.519 0.000 1.178 267 A CA 0.196 52.466 52.037 0.388 0.000 0.817 267 A CB 0.723 19.927 19.000 0.340 0.000 1.189 267 A HN 0.487 nan 8.150 nan 0.000 0.489 268 G N 0.116 109.301 108.800 0.641 0.000 2.345 268 G HA2 0.450 4.410 3.960 0.000 0.000 0.285 268 G HA3 0.450 4.410 3.960 0.000 0.000 0.285 268 G C -0.446 174.453 174.900 -0.001 0.000 1.297 268 G CA -0.053 45.307 45.100 0.434 0.000 0.875 268 G HN 1.065 nan 8.290 nan 0.000 0.506 269 S N -1.400 114.155 115.700 -0.243 0.000 2.713 269 S HA 0.906 5.376 4.470 0.000 0.000 0.277 269 S C 0.379 174.429 174.600 -0.917 0.000 1.168 269 S CA 0.192 58.112 58.200 -0.467 0.000 0.994 269 S CB 1.411 64.479 63.200 -0.221 0.000 1.054 269 S HN 2.059 nan 8.310 nan 0.000 0.555 270 G N 0.549 108.956 108.800 -0.655 0.000 2.596 270 G HA2 0.481 4.441 3.960 0.000 0.000 0.296 270 G HA3 0.481 4.441 3.960 0.000 0.000 0.296 270 G C -2.294 172.393 174.900 -0.354 0.000 1.513 270 G CA -0.953 43.802 45.100 -0.575 0.000 0.851 270 G HN 0.495 nan 8.290 nan 0.000 0.548 271 N N -0.085 118.492 118.700 -0.206 0.000 2.354 271 N HA 0.541 5.281 4.740 0.000 0.000 0.287 271 N C -0.989 174.397 175.510 -0.207 0.000 1.016 271 N CA -0.529 52.394 53.050 -0.212 0.000 0.871 271 N CB 2.573 40.951 38.487 -0.183 0.000 1.299 271 N HN 0.499 nan 8.380 nan 0.000 0.482 272 L N 2.117 123.126 121.223 -0.356 0.000 2.272 272 L HA 0.485 4.825 4.340 0.000 0.000 0.284 272 L C -0.660 176.044 176.870 -0.276 0.000 1.045 272 L CA -0.212 54.386 54.840 -0.404 0.000 0.842 272 L CB 0.269 41.789 42.059 -0.899 0.000 1.224 272 L HN 0.548 nan 8.230 nan 0.000 0.430 273 T N 4.727 119.202 114.554 -0.132 0.000 2.744 273 T HA 0.508 4.858 4.350 0.000 0.000 0.291 273 T C -0.379 174.331 174.700 0.016 0.000 0.957 273 T CA -0.399 61.607 62.100 -0.157 0.000 1.002 273 T CB 1.340 70.053 68.868 -0.258 0.000 0.919 273 T HN 0.360 nan 8.240 nan 0.000 0.468 274 L N 2.699 123.955 121.223 0.055 0.000 2.334 274 L HA 0.788 5.129 4.340 0.000 0.000 0.276 274 L C -0.625 176.207 176.870 -0.063 0.000 1.014 274 L CA -0.393 54.505 54.840 0.096 0.000 0.815 274 L CB 1.447 43.636 42.059 0.218 0.000 1.268 274 L HN 0.895 nan 8.230 nan 0.000 0.428 275 A N 5.928 128.699 122.820 -0.081 0.000 2.497 275 A HA 0.634 4.954 4.320 0.000 0.000 0.280 275 A C -1.002 176.517 177.584 -0.109 0.000 1.065 275 A CA -0.627 51.349 52.037 -0.102 0.000 0.781 275 A CB 0.556 19.501 19.000 -0.093 0.000 1.289 275 A HN 0.675 nan 8.150 nan 0.000 0.415 276 L N 0.321 121.474 121.223 -0.116 0.000 2.777 276 L HA 0.978 5.318 4.340 0.000 0.000 0.241 276 L C 0.216 177.020 176.870 -0.111 0.000 1.854 276 L CA -0.765 54.000 54.840 -0.125 0.000 2.070 276 L CB 0.514 42.485 42.059 -0.147 0.000 2.441 276 L HN 0.908 nan 8.230 nan 0.000 0.587 277 E N -1.748 118.373 120.200 -0.131 0.000 1.894 277 E HA 0.607 4.957 4.350 0.000 0.000 0.215 277 E C -0.434 176.065 176.600 -0.168 0.000 1.642 277 E CA -0.204 56.125 56.400 -0.119 0.000 1.032 277 E CB 1.125 30.772 29.700 -0.089 0.000 1.625 277 E HN 0.905 nan 8.360 nan 0.000 0.591 278 A N -0.222 122.532 122.820 -0.110 0.000 3.259 278 A HA 0.008 4.328 4.320 0.000 0.000 0.196 278 A C 0.129 177.695 177.584 -0.029 0.000 0.701 278 A CA 0.455 52.444 52.037 -0.081 0.000 2.223 278 A CB -0.851 18.070 19.000 -0.132 0.000 0.604 278 A HN 0.270 nan 8.150 nan 0.000 0.576 279 K N 1.833 122.217 120.400 -0.026 0.000 3.098 279 K HA 0.321 4.642 4.320 0.000 0.000 0.204 279 K C 0.304 176.894 176.600 -0.016 0.000 1.210 279 K CA 0.610 56.893 56.287 -0.007 0.000 0.899 279 K CB 0.846 33.357 32.500 0.019 0.000 1.176 279 K HN 0.928 nan 8.250 nan 0.000 0.585 280 T N -1.259 113.275 114.554 -0.033 0.000 2.484 280 T HA 0.156 4.506 4.350 0.000 0.000 0.407 280 T C 0.717 175.400 174.700 -0.029 0.000 1.049 280 T CA 0.729 62.804 62.100 -0.042 0.000 1.080 280 T CB 0.361 69.204 68.868 -0.041 0.000 1.041 280 T HN 0.650 nan 8.240 nan 0.000 0.546 281 G N -0.555 108.223 108.800 -0.036 0.000 2.336 281 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 281 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 281 G C -1.959 172.910 174.900 -0.051 0.000 1.375 281 G CA -0.615 44.470 45.100 -0.026 0.000 0.885 281 G HN 0.916 nan 8.290 nan 0.000 0.599 282 K N 0.777 121.147 120.400 -0.051 0.000 2.541 282 K HA 0.568 4.888 4.320 0.000 0.000 0.250 282 K C -0.584 175.887 176.600 -0.214 0.000 0.950 282 K CA -0.771 55.426 56.287 -0.149 0.000 0.805 282 K CB 2.485 34.865 32.500 -0.200 0.000 1.166 282 K HN 0.492 nan 8.250 nan 0.000 0.430 283 L N 2.748 123.862 121.223 -0.182 0.000 2.439 283 L HA 0.386 4.726 4.340 0.000 0.000 0.261 283 L C -0.275 176.472 176.870 -0.205 0.000 1.153 283 L CA -0.490 54.334 54.840 -0.027 0.000 0.808 283 L CB 0.137 42.216 42.059 0.033 0.000 1.126 283 L HN 0.614 nan 8.230 nan 0.000 0.460 284 H N 0.024 119.196 119.070 0.170 0.000 2.961 284 H HA 0.624 5.180 4.556 0.000 0.000 0.371 284 H C -1.194 174.110 175.328 -0.040 0.000 1.190 284 H CA -0.954 55.101 56.048 0.011 0.000 1.138 284 H CB 1.859 31.579 29.762 -0.069 0.000 1.816 284 H HN 0.449 nan 8.280 nan 0.000 0.551 285 Q N 0.254 119.958 119.800 -0.159 0.000 2.430 285 Q HA 0.303 4.643 4.340 0.000 0.000 0.253 285 Q C -1.457 174.338 176.000 -0.341 0.000 0.945 285 Q CA -0.920 54.709 55.803 -0.291 0.000 0.964 285 Q CB 1.738 30.113 28.738 -0.605 0.000 1.460 285 Q HN 0.630 nan 8.270 nan 0.000 0.428 286 E N 1.648 121.716 120.200 -0.221 0.000 2.390 286 E HA 0.578 4.928 4.350 0.000 0.000 0.261 286 E C -1.239 175.218 176.600 -0.239 0.000 1.076 286 E CA -0.479 55.789 56.400 -0.221 0.000 0.905 286 E CB 1.165 30.776 29.700 -0.147 0.000 0.984 286 E HN 0.496 nan 8.360 nan 0.000 0.427 287 V N 4.491 124.225 119.914 -0.300 0.000 2.888 287 V HA 0.473 4.593 4.120 0.000 0.000 0.309 287 V C -0.926 174.934 176.094 -0.390 0.000 1.114 287 V CA -0.889 61.228 62.300 -0.305 0.000 0.940 287 V CB 2.214 33.768 31.823 -0.448 0.000 1.021 287 V HN 0.836 nan 8.190 nan 0.000 0.426 288 N N 3.433 122.008 118.700 -0.209 0.000 2.308 288 N HA 0.631 5.372 4.740 0.000 0.000 0.283 288 N C -1.906 173.689 175.510 0.140 0.000 1.105 288 N CA -0.558 52.409 53.050 -0.139 0.000 0.840 288 N CB 3.133 41.568 38.487 -0.087 0.000 1.633 288 N HN 0.450 nan 8.380 nan 0.000 0.476 289 L N 1.566 122.978 121.223 0.315 0.000 2.436 289 L HA 0.578 4.918 4.340 0.000 0.000 0.268 289 L C -1.397 175.687 176.870 0.357 0.000 0.974 289 L CA -0.644 54.467 54.840 0.452 0.000 0.826 289 L CB 1.887 44.426 42.059 0.801 0.000 1.291 289 L HN 0.322 nan 8.230 nan 0.000 0.406 290 V N 4.868 124.942 119.914 0.268 0.000 2.715 290 V HA 0.791 4.911 4.120 0.000 0.000 0.310 290 V C -0.595 175.675 176.094 0.293 0.000 1.054 290 V CA -0.730 61.752 62.300 0.303 0.000 0.928 290 V CB 2.019 34.063 31.823 0.369 0.000 1.007 290 V HN 0.531 nan 8.190 nan 0.000 0.437 291 V N 4.059 124.166 119.914 0.322 0.000 2.876 291 V HA 0.583 4.704 4.120 0.000 0.000 0.312 291 V C -0.450 175.837 176.094 0.321 0.000 1.085 291 V CA -0.539 61.937 62.300 0.293 0.000 0.945 291 V CB 2.019 34.005 31.823 0.272 0.000 1.017 291 V HN 0.914 nan 8.190 nan 0.000 0.428 292 M N 3.744 123.485 119.600 0.234 0.000 2.321 292 M HA 0.828 5.308 4.480 0.000 0.000 0.315 292 M C -0.437 175.971 176.300 0.180 0.000 1.052 292 M CA -0.556 54.853 55.300 0.182 0.000 0.936 292 M CB 1.774 34.444 32.600 0.116 0.000 1.639 292 M HN 0.812 nan 8.290 nan 0.000 0.433 293 R N 3.335 123.945 120.500 0.183 0.000 2.407 293 R HA 0.790 5.130 4.340 0.000 0.000 0.298 293 R C -0.969 175.397 176.300 0.110 0.000 1.166 293 R CA -0.068 56.132 56.100 0.167 0.000 1.006 293 R CB 0.810 31.265 30.300 0.259 0.000 1.145 293 R HN 0.885 nan 8.270 nan 0.000 0.538 294 A N 1.704 124.573 122.820 0.081 0.000 2.316 294 A HA 0.650 4.970 4.320 0.000 0.000 0.311 294 A C -0.115 177.495 177.584 0.042 0.000 1.339 294 A CA -0.202 51.871 52.037 0.059 0.000 0.960 294 A CB 0.378 19.416 19.000 0.062 0.000 1.152 294 A HN 0.614 nan 8.150 nan 0.000 0.547 295 T N 2.558 117.130 114.554 0.031 0.000 3.143 295 T HA 0.206 4.556 4.350 0.000 0.000 0.312 295 T C -0.536 174.156 174.700 -0.012 0.000 0.986 295 T CA -0.378 61.730 62.100 0.014 0.000 1.024 295 T CB 1.069 69.957 68.868 0.034 0.000 1.030 295 T HN 0.790 nan 8.240 nan 0.000 0.448 296 Q N 4.650 124.423 119.800 -0.045 0.000 2.297 296 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 296 Q C 0.766 176.742 176.000 -0.041 0.000 1.006 296 Q CA -0.232 55.526 55.803 -0.075 0.000 0.896 296 Q CB 0.555 29.227 28.738 -0.110 0.000 1.186 296 Q HN 0.672 nan 8.270 nan 0.000 0.392 297 L N 2.904 124.107 121.223 -0.033 0.000 1.921 297 L HA -0.274 4.066 4.340 0.000 0.000 0.219 297 L C 1.260 178.116 176.870 -0.023 0.000 1.081 297 L CA 1.590 56.419 54.840 -0.018 0.000 0.771 297 L CB -0.598 41.452 42.059 -0.016 0.000 0.888 297 L HN 0.724 nan 8.230 nan 0.000 0.433 298 Q N -1.086 118.697 119.800 -0.029 0.000 3.074 298 Q HA 0.175 4.515 4.340 0.000 0.000 0.208 298 Q C 0.946 176.923 176.000 -0.038 0.000 1.163 298 Q CA -0.751 55.035 55.803 -0.027 0.000 0.358 298 Q CB -0.342 28.384 28.738 -0.020 0.000 5.680 298 Q HN -0.023 nan 8.270 nan 0.000 0.297 299 K N 0.685 121.065 120.400 -0.033 0.000 2.555 299 K HA 0.139 4.460 4.320 0.000 0.000 0.193 299 K C -0.496 176.069 176.600 -0.059 0.000 1.032 299 K CA 0.394 56.657 56.287 -0.040 0.000 1.004 299 K CB -0.372 32.114 32.500 -0.023 0.000 0.804 299 K HN 0.296 nan 8.250 nan 0.000 0.496 300 N N 1.245 119.911 118.700 -0.057 0.000 2.272 300 N HA 0.351 5.091 4.740 0.000 0.000 0.305 300 N C -0.483 174.979 175.510 -0.080 0.000 1.103 300 N CA -0.697 52.313 53.050 -0.066 0.000 0.791 300 N CB 2.118 40.592 38.487 -0.021 0.000 1.356 300 N HN -0.016 nan 8.380 nan 0.000 0.486 301 L N -1.269 119.881 121.223 -0.122 0.000 2.260 301 L HA 0.898 5.238 4.340 0.000 0.000 0.265 301 L C 0.073 176.924 176.870 -0.031 0.000 1.015 301 L CA -0.333 54.434 54.840 -0.121 0.000 0.826 301 L CB 1.597 43.497 42.059 -0.265 0.000 1.373 301 L HN 0.425 nan 8.230 nan 0.000 0.450 302 T N -1.088 113.455 114.554 -0.017 0.000 2.770 302 T HA 0.490 4.840 4.350 0.000 0.000 0.323 302 T C -1.995 172.727 174.700 0.037 0.000 1.683 302 T CA -0.346 61.783 62.100 0.050 0.000 1.024 302 T CB 1.083 70.011 68.868 0.101 0.000 1.557 302 T HN 0.971 nan 8.240 nan 0.000 0.494 303 C N 2.579 121.907 119.300 0.047 0.000 3.170 303 C HA 0.881 5.341 4.460 0.000 0.000 0.319 303 C C -2.035 172.958 174.990 0.005 0.000 1.260 303 C CA -0.359 58.682 59.018 0.039 0.000 1.374 303 C CB 1.530 29.296 27.740 0.042 0.000 1.739 303 C HN 0.970 nan 8.230 nan 0.000 0.479 304 E N 2.983 123.170 120.200 -0.022 0.000 2.352 304 E HA 0.515 4.865 4.350 0.000 0.000 0.280 304 E C -2.004 174.475 176.600 -0.202 0.000 0.930 304 E CA -0.520 55.773 56.400 -0.178 0.000 0.765 304 E CB 1.582 31.063 29.700 -0.365 0.000 1.219 304 E HN 0.380 nan 8.360 nan 0.000 0.434 305 V N 2.969 122.738 119.914 -0.242 0.000 2.347 305 V HA 0.354 4.474 4.120 0.000 0.000 0.280 305 V C -1.067 174.948 176.094 -0.132 0.000 1.021 305 V CA -0.399 61.851 62.300 -0.084 0.000 0.847 305 V CB 0.254 32.077 31.823 0.000 0.000 0.990 305 V HN 0.598 nan 8.190 nan 0.000 0.444 306 W N 3.783 125.148 121.300 0.108 0.000 2.485 306 W HA 0.808 5.468 4.660 0.000 0.000 0.364 306 W C 0.843 177.447 176.519 0.142 0.000 1.171 306 W CA 0.816 58.230 57.345 0.114 0.000 1.304 306 W CB 0.990 30.516 29.460 0.111 0.000 1.335 306 W HN 0.983 nan 8.180 nan 0.000 0.643 307 G N 0.562 109.619 108.800 0.428 0.000 2.482 307 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 307 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 307 G C -2.741 172.300 174.900 0.235 0.000 1.271 307 G CA -0.850 44.443 45.100 0.322 0.000 0.944 307 G HN 0.421 nan 8.290 nan 0.000 0.568 308 P HA 0.307 nan 4.420 nan 0.000 0.247 308 P C 0.265 177.661 177.300 0.161 0.000 1.756 308 P CA 0.618 63.805 63.100 0.146 0.000 1.117 308 P CB -0.186 31.575 31.700 0.102 0.000 1.869 309 T N -0.728 113.913 114.554 0.145 0.000 2.934 309 T HA 0.448 4.798 4.350 0.000 0.000 0.283 309 T C 0.227 174.984 174.700 0.095 0.000 1.005 309 T CA -0.746 61.434 62.100 0.132 0.000 1.041 309 T CB 1.186 70.113 68.868 0.099 0.000 1.042 309 T HN 0.182 nan 8.240 nan 0.000 0.505 310 S N 1.696 117.445 115.700 0.081 0.000 2.541 310 S HA 0.407 4.877 4.470 0.000 0.000 0.283 310 S C -1.791 172.831 174.600 0.037 0.000 1.196 310 S CA -1.734 56.500 58.200 0.058 0.000 1.062 310 S CB 0.873 64.107 63.200 0.056 0.000 1.009 310 S HN 0.643 nan 8.310 nan 0.000 0.502 311 P HA 0.161 nan 4.420 nan 0.000 0.252 311 P C 0.084 177.393 177.300 0.015 0.000 1.265 311 P CA 0.323 63.436 63.100 0.021 0.000 0.775 311 P CB 0.078 31.791 31.700 0.022 0.000 1.128 312 K N -0.743 119.667 120.400 0.016 0.000 2.348 312 K HA 0.181 4.501 4.320 0.000 0.000 0.194 312 K C 1.015 177.617 176.600 0.002 0.000 1.052 312 K CA 0.275 56.568 56.287 0.010 0.000 1.004 312 K CB -0.388 32.121 32.500 0.014 0.000 0.873 312 K HN 0.155 nan 8.250 nan 0.000 0.523 313 L N -0.254 120.971 121.223 0.003 0.000 2.479 313 L HA 0.358 4.698 4.340 0.000 0.000 0.248 313 L C 0.394 177.253 176.870 -0.018 0.000 1.205 313 L CA -0.214 54.619 54.840 -0.010 0.000 0.817 313 L CB 0.122 42.175 42.059 -0.011 0.000 1.162 313 L HN -0.163 nan 8.230 nan 0.000 0.486 314 M N 1.201 120.783 119.600 -0.029 0.000 2.631 314 M HA 0.550 5.030 4.480 0.000 0.000 0.288 314 M C -1.072 175.204 176.300 -0.041 0.000 1.260 314 M CA -0.363 54.916 55.300 -0.035 0.000 0.842 314 M CB 2.381 34.959 32.600 -0.036 0.000 1.743 314 M HN 0.541 nan 8.290 nan 0.000 0.461 315 L N 0.938 122.134 121.223 -0.044 0.000 2.371 315 L HA 0.825 5.165 4.340 0.000 0.000 0.262 315 L C -1.181 175.661 176.870 -0.046 0.000 1.006 315 L CA -0.131 54.683 54.840 -0.043 0.000 0.818 315 L CB 2.263 44.295 42.059 -0.045 0.000 1.354 315 L HN 0.949 nan 8.230 nan 0.000 0.415 316 S N 3.809 119.490 115.700 -0.033 0.000 2.537 316 S HA 0.668 5.138 4.470 0.000 0.000 0.270 316 S C -1.203 173.403 174.600 0.011 0.000 1.142 316 S CA -0.753 57.430 58.200 -0.029 0.000 0.870 316 S CB 2.161 65.338 63.200 -0.038 0.000 1.112 316 S HN 0.509 nan 8.310 nan 0.000 0.466 317 L N 2.129 123.378 121.223 0.042 0.000 2.439 317 L HA 0.663 5.004 4.340 0.000 0.000 0.270 317 L C -0.722 176.232 176.870 0.140 0.000 0.972 317 L CA -0.407 54.534 54.840 0.168 0.000 0.836 317 L CB 1.925 44.130 42.059 0.243 0.000 1.255 317 L HN 0.928 nan 8.230 nan 0.000 0.404 318 K N 2.328 122.708 120.400 -0.033 0.000 2.509 318 K HA 0.527 4.847 4.320 0.000 0.000 0.266 318 K C -0.321 175.695 176.600 -0.972 0.000 0.987 318 K CA -0.944 55.053 56.287 -0.484 0.000 0.868 318 K CB 1.658 33.981 32.500 -0.295 0.000 1.421 318 K HN 0.344 nan 8.250 nan 0.000 0.444 319 L N -0.492 119.825 121.223 -1.510 0.000 2.688 319 L HA 0.277 4.617 4.340 0.000 0.000 0.234 319 L C 1.092 177.594 176.870 -0.613 0.000 1.192 319 L CA 0.576 54.481 54.840 -1.559 0.000 0.984 319 L CB -0.701 40.452 42.059 -1.509 0.000 1.232 319 L HN 1.128 nan 8.230 nan 0.000 0.465 320 E N -0.114 119.837 120.200 -0.414 0.000 4.540 320 E HA -0.449 3.901 4.350 0.000 0.000 0.175 320 E C 0.954 177.441 176.600 -0.189 0.000 1.236 320 E CA 1.850 58.115 56.400 -0.224 0.000 2.396 320 E CB -1.569 28.043 29.700 -0.148 0.000 1.797 320 E HN 0.598 nan 8.360 nan 0.000 0.437 321 N N 1.851 120.434 118.700 -0.195 0.000 2.005 321 N HA -0.113 4.627 4.740 0.000 0.000 0.199 321 N C 0.710 176.139 175.510 -0.134 0.000 1.054 321 N CA 2.169 55.135 53.050 -0.140 0.000 0.864 321 N CB -0.221 38.186 38.487 -0.133 0.000 1.063 321 N HN 0.471 nan 8.380 nan 0.000 0.428 322 K N 1.107 121.407 120.400 -0.166 0.000 2.109 322 K HA 0.209 4.529 4.320 0.000 0.000 0.243 322 K C 0.351 176.857 176.600 -0.156 0.000 1.006 322 K CA -0.637 55.567 56.287 -0.139 0.000 0.917 322 K CB 0.847 33.270 32.500 -0.127 0.000 1.081 322 K HN 0.099 nan 8.250 nan 0.000 0.468 323 E N 0.435 120.564 120.200 -0.118 0.000 2.405 323 E HA 0.099 4.449 4.350 0.000 0.000 0.253 323 E C -0.240 176.288 176.600 -0.120 0.000 1.257 323 E CA -0.350 55.985 56.400 -0.108 0.000 0.960 323 E CB 0.305 29.960 29.700 -0.076 0.000 1.077 323 E HN 0.693 nan 8.360 nan 0.000 0.512 324 A N 0.625 123.386 122.820 -0.099 0.000 2.198 324 A HA -0.126 4.194 4.320 0.000 0.000 0.322 324 A C 1.265 178.801 177.584 -0.079 0.000 0.870 324 A CA 1.609 53.594 52.037 -0.087 0.000 1.382 324 A CB -0.901 18.059 19.000 -0.066 0.000 0.668 324 A HN 0.652 nan 8.150 nan 0.000 0.299 325 K N 1.586 121.938 120.400 -0.080 0.000 2.305 325 K HA 0.448 4.768 4.320 0.000 0.000 0.199 325 K C 0.715 177.320 176.600 0.008 0.000 1.047 325 K CA 1.371 57.651 56.287 -0.011 0.000 0.976 325 K CB 0.195 32.731 32.500 0.060 0.000 0.765 325 K HN 1.954 nan 8.250 nan 0.000 0.474 326 V N 0.037 119.935 119.914 -0.027 0.000 2.839 326 V HA 0.434 4.554 4.120 0.000 0.000 0.284 326 V C -1.982 174.057 176.094 -0.092 0.000 1.397 326 V CA -0.416 61.829 62.300 -0.091 0.000 0.938 326 V CB 1.489 33.218 31.823 -0.157 0.000 1.112 326 V HN 0.326 nan 8.190 nan 0.000 0.443 327 S N 5.988 121.629 115.700 -0.100 0.000 2.503 327 S HA 0.940 5.410 4.470 0.000 0.000 0.301 327 S C -0.754 173.787 174.600 -0.098 0.000 1.087 327 S CA -0.431 57.719 58.200 -0.083 0.000 1.042 327 S CB 1.755 64.917 63.200 -0.064 0.000 1.043 327 S HN 0.893 nan 8.310 nan 0.000 0.489 328 K N 1.236 121.586 120.400 -0.084 0.000 2.735 328 K HA 0.356 4.676 4.320 0.000 0.000 0.295 328 K C -1.565 175.003 176.600 -0.053 0.000 1.052 328 K CA -0.667 55.573 56.287 -0.079 0.000 0.853 328 K CB 1.240 33.669 32.500 -0.117 0.000 1.535 328 K HN 0.514 nan 8.250 nan 0.000 0.383 329 R N 2.039 122.515 120.500 -0.039 0.000 2.664 329 R HA 0.211 4.551 4.340 0.000 0.000 0.281 329 R C -1.161 175.129 176.300 -0.016 0.000 1.383 329 R CA -0.121 55.964 56.100 -0.024 0.000 1.563 329 R CB 0.481 30.772 30.300 -0.015 0.000 1.131 329 R HN 0.586 nan 8.270 nan 0.000 0.599 330 E N 0.025 120.211 120.200 -0.023 0.000 2.429 330 E HA 0.084 4.434 4.350 0.000 0.000 0.277 330 E C -0.793 175.782 176.600 -0.042 0.000 1.130 330 E CA -0.955 55.434 56.400 -0.020 0.000 0.875 330 E CB 0.608 30.308 29.700 0.000 0.000 1.443 330 E HN 0.142 nan 8.360 nan 0.000 0.444 331 K N -0.417 119.943 120.400 -0.068 0.000 2.358 331 K HA 0.515 4.835 4.320 0.000 0.000 0.197 331 K C 0.286 176.764 176.600 -0.202 0.000 1.025 331 K CA 0.300 56.505 56.287 -0.136 0.000 1.104 331 K CB 0.961 33.359 32.500 -0.170 0.000 0.855 331 K HN 0.411 nan 8.250 nan 0.000 0.531 332 A N 1.564 124.317 122.820 -0.112 0.000 3.127 332 A HA 0.379 4.699 4.320 0.000 0.000 0.319 332 A C -0.874 176.771 177.584 0.103 0.000 1.104 332 A CA -0.590 51.404 52.037 -0.072 0.000 0.802 332 A CB 0.746 19.674 19.000 -0.120 0.000 1.193 332 A HN 0.039 nan 8.150 nan 0.000 0.479 333 V N 1.261 121.215 119.914 0.067 0.000 2.997 333 V HA 0.753 4.873 4.120 0.000 0.000 0.311 333 V C -0.309 175.890 176.094 0.176 0.000 1.066 333 V CA -0.015 62.320 62.300 0.057 0.000 1.039 333 V CB 1.600 33.354 31.823 -0.114 0.000 1.081 333 V HN 0.948 nan 8.190 nan 0.000 0.467 334 W N 1.990 123.278 121.300 -0.021 0.000 3.032 334 W HA 0.776 5.436 4.660 0.000 0.000 0.335 334 W C -1.963 174.548 176.519 -0.015 0.000 1.154 334 W CA -1.095 56.234 57.345 -0.027 0.000 1.204 334 W CB 1.435 30.877 29.460 -0.030 0.000 1.416 334 W HN 0.256 nan 8.180 nan 0.000 0.521 335 V N 5.171 125.101 119.914 0.027 0.000 2.385 335 V HA 0.250 4.370 4.120 0.000 0.000 0.277 335 V C -0.039 176.069 176.094 0.022 0.000 1.012 335 V CA -0.944 61.331 62.300 -0.043 0.000 0.832 335 V CB 0.674 32.459 31.823 -0.065 0.000 1.028 335 V HN 0.757 nan 8.190 nan 0.000 0.436 336 L N 3.493 124.805 121.223 0.147 0.000 2.367 336 L HA 0.614 4.954 4.340 0.000 0.000 0.275 336 L C 0.428 177.325 176.870 0.045 0.000 1.129 336 L CA 0.303 55.213 54.840 0.118 0.000 0.839 336 L CB 0.442 42.617 42.059 0.194 0.000 1.133 336 L HN 0.700 nan 8.230 nan 0.000 0.453 337 N N 2.385 121.086 118.700 0.001 0.000 2.623 337 N HA -0.093 4.647 4.740 0.000 0.000 0.271 337 N C -2.589 172.916 175.510 -0.009 0.000 1.206 337 N CA 0.555 53.605 53.050 0.000 0.000 0.666 337 N CB -0.622 37.885 38.487 0.034 0.000 0.887 337 N HN 0.679 nan 8.380 nan 0.000 0.554 338 P HA 0.467 nan 4.420 nan 0.000 0.283 338 P C -0.529 176.834 177.300 0.105 0.000 1.278 338 P CA -0.244 62.799 63.100 -0.095 0.000 0.834 338 P CB 1.048 32.366 31.700 -0.637 0.000 1.150 339 E N -0.445 119.964 120.200 0.349 0.000 2.263 339 E HA 0.617 4.968 4.350 0.000 0.000 0.264 339 E C -0.516 176.285 176.600 0.335 0.000 0.923 339 E CA -1.152 55.401 56.400 0.254 0.000 0.802 339 E CB 1.113 30.936 29.700 0.204 0.000 1.228 339 E HN 0.481 nan 8.360 nan 0.000 0.417 340 A N 1.284 124.222 122.820 0.196 0.000 2.567 340 A HA 0.486 4.806 4.320 0.000 0.000 0.240 340 A C 0.475 178.182 177.584 0.204 0.000 1.053 340 A CA 1.043 53.191 52.037 0.184 0.000 0.755 340 A CB -0.472 18.588 19.000 0.099 0.000 0.978 340 A HN 0.663 nan 8.150 nan 0.000 0.507 341 G N 1.490 110.437 108.800 0.246 0.000 2.376 341 G HA2 0.423 4.383 3.960 0.000 0.000 0.302 341 G HA3 0.423 4.383 3.960 0.000 0.000 0.302 341 G C -0.711 174.335 174.900 0.243 0.000 1.586 341 G CA -0.976 44.208 45.100 0.140 0.000 0.907 341 G HN 0.638 nan 8.290 nan 0.000 0.655 342 M N 1.487 121.156 119.600 0.115 0.000 2.725 342 M HA 0.221 4.701 4.480 0.000 0.000 0.322 342 M C -0.505 175.879 176.300 0.140 0.000 1.393 342 M CA -0.212 55.176 55.300 0.148 0.000 1.452 342 M CB -0.161 32.485 32.600 0.076 0.000 1.242 342 M HN 0.457 nan 8.290 nan 0.000 0.487 343 W N 2.951 124.249 121.300 -0.003 0.000 2.231 343 W HA 0.055 4.715 4.660 0.000 0.000 0.341 343 W C 0.414 176.929 176.519 -0.007 0.000 1.298 343 W CA 0.350 57.692 57.345 -0.006 0.000 1.266 343 W CB 0.176 29.633 29.460 -0.004 0.000 1.172 343 W HN 0.453 nan 8.180 nan 0.000 0.568 344 Q N 2.796 122.689 119.800 0.156 0.000 2.330 344 Q HA 0.386 4.726 4.340 0.000 0.000 0.269 344 Q C -0.954 175.107 176.000 0.102 0.000 1.022 344 Q CA -0.881 54.977 55.803 0.091 0.000 0.796 344 Q CB 2.318 31.063 28.738 0.012 0.000 1.271 344 Q HN 0.477 nan 8.270 nan 0.000 0.450 345 C N 3.938 123.293 119.300 0.091 0.000 2.350 345 C HA 0.700 5.160 4.460 0.000 0.000 0.348 345 C C -1.072 173.936 174.990 0.029 0.000 1.260 345 C CA -0.293 58.767 59.018 0.070 0.000 1.966 345 C CB -0.429 27.351 27.740 0.067 0.000 2.380 345 C HN 0.704 nan 8.230 nan 0.000 0.535 346 L N 6.943 128.171 121.223 0.007 0.000 2.381 346 L HA 0.607 4.947 4.340 0.000 0.000 0.274 346 L C -0.447 176.403 176.870 -0.034 0.000 0.988 346 L CA -0.172 54.657 54.840 -0.018 0.000 0.824 346 L CB 1.539 43.582 42.059 -0.028 0.000 1.263 346 L HN 0.534 nan 8.230 nan 0.000 0.410 347 L N 2.270 123.461 121.223 -0.053 0.000 2.341 347 L HA 0.805 5.145 4.340 0.000 0.000 0.278 347 L C -0.281 176.521 176.870 -0.114 0.000 1.005 347 L CA 0.435 55.231 54.840 -0.073 0.000 0.818 347 L CB 1.777 43.793 42.059 -0.072 0.000 1.259 347 L HN 0.817 nan 8.230 nan 0.000 0.418 348 S N 3.419 119.059 115.700 -0.101 0.000 4.261 348 S HA 0.642 5.112 4.470 0.000 0.000 0.262 348 S C -1.896 172.658 174.600 -0.078 0.000 1.063 348 S CA -0.095 58.041 58.200 -0.106 0.000 1.355 348 S CB 1.048 64.203 63.200 -0.075 0.000 1.629 348 S HN 0.837 nan 8.310 nan 0.000 0.658 349 D N -1.069 119.301 120.400 -0.050 0.000 2.527 349 D HA 0.266 4.906 4.640 0.000 0.000 0.191 349 D C 0.189 176.476 176.300 -0.021 0.000 0.915 349 D CA 1.020 55.005 54.000 -0.026 0.000 0.963 349 D CB 0.093 40.885 40.800 -0.013 0.000 4.192 349 D HN 0.841 nan 8.370 nan 0.000 0.471 350 S N 1.728 117.420 115.700 -0.014 0.000 2.557 350 S HA -0.262 4.208 4.470 0.000 0.000 0.240 350 S C 1.439 176.029 174.600 -0.017 0.000 1.210 350 S CA 2.154 60.346 58.200 -0.012 0.000 2.526 350 S CB -1.676 61.521 63.200 -0.006 0.000 1.373 350 S HN 1.611 nan 8.310 nan 0.000 0.497 351 G N 1.281 110.069 108.800 -0.021 0.000 4.120 351 G HA2 0.259 4.219 3.960 0.000 0.000 0.209 351 G HA3 0.259 4.219 3.960 0.000 0.000 0.209 351 G C -0.238 174.644 174.900 -0.029 0.000 1.430 351 G CA 0.416 45.501 45.100 -0.024 0.000 0.975 351 G HN 0.697 nan 8.290 nan 0.000 0.525 352 Q N 1.998 121.782 119.800 -0.026 0.000 2.274 352 Q HA 0.375 4.715 4.340 0.000 0.000 0.280 352 Q C 0.143 176.113 176.000 -0.050 0.000 1.047 352 Q CA -0.247 55.539 55.803 -0.030 0.000 0.907 352 Q CB 0.884 29.612 28.738 -0.018 0.000 1.171 352 Q HN 0.165 nan 8.270 nan 0.000 0.381 353 V N 6.749 126.632 119.914 -0.051 0.000 2.509 353 V HA -0.132 3.988 4.120 0.000 0.000 0.297 353 V C 1.333 177.363 176.094 -0.107 0.000 1.014 353 V CA 0.528 62.786 62.300 -0.070 0.000 1.127 353 V CB -0.144 31.648 31.823 -0.050 0.000 0.925 353 V HN 0.879 nan 8.190 nan 0.000 0.480 354 L N 4.205 125.322 121.223 -0.176 0.000 2.121 354 L HA 0.289 4.629 4.340 0.000 0.000 0.200 354 L C 0.552 177.279 176.870 -0.238 0.000 1.132 354 L CA 0.555 55.194 54.840 -0.335 0.000 0.782 354 L CB 0.042 41.738 42.059 -0.604 0.000 0.940 354 L HN 0.409 nan 8.230 nan 0.000 0.458 355 L N 0.198 121.306 121.223 -0.190 0.000 2.309 355 L HA 0.319 4.659 4.340 0.000 0.000 0.282 355 L C -0.478 176.375 176.870 -0.029 0.000 1.036 355 L CA 0.044 54.843 54.840 -0.068 0.000 0.806 355 L CB 1.627 43.672 42.059 -0.023 0.000 1.220 355 L HN 0.144 nan 8.230 nan 0.000 0.429 356 E N 1.671 121.871 120.200 -0.000 0.000 2.260 356 E HA 0.461 4.811 4.350 0.000 0.000 0.266 356 E C -1.576 175.040 176.600 0.027 0.000 0.887 356 E CA -0.330 56.075 56.400 0.008 0.000 0.777 356 E CB 1.629 31.329 29.700 0.000 0.000 1.205 356 E HN 0.479 nan 8.360 nan 0.000 0.414 357 S N 3.325 119.048 115.700 0.039 0.000 2.756 357 S HA 0.375 4.845 4.470 0.000 0.000 0.303 357 S C -0.787 173.851 174.600 0.062 0.000 1.135 357 S CA -0.853 57.376 58.200 0.049 0.000 1.066 357 S CB 0.862 64.097 63.200 0.057 0.000 1.008 357 S HN 0.495 nan 8.310 nan 0.000 0.482 358 N N 1.811 120.546 118.700 0.057 0.000 2.513 358 N HA 0.740 5.481 4.740 0.000 0.000 0.274 358 N C -0.713 174.845 175.510 0.081 0.000 1.189 358 N CA -0.232 52.862 53.050 0.074 0.000 0.975 358 N CB 0.631 39.151 38.487 0.055 0.000 1.157 358 N HN 0.599 nan 8.380 nan 0.000 0.465 359 I N -0.358 120.280 120.570 0.114 0.000 2.771 359 I HA 0.252 4.422 4.170 0.000 0.000 0.291 359 I C -1.528 174.670 176.117 0.136 0.000 1.527 359 I CA -0.552 60.804 61.300 0.095 0.000 1.024 359 I CB 1.362 39.402 38.000 0.066 0.000 1.388 359 I HN 0.421 nan 8.210 nan 0.000 0.447 360 K N 4.792 125.248 120.400 0.093 0.000 2.139 360 K HA 0.859 5.179 4.320 0.000 0.000 0.243 360 K C -1.332 175.297 176.600 0.048 0.000 0.983 360 K CA -0.931 55.428 56.287 0.120 0.000 0.890 360 K CB 1.941 34.493 32.500 0.087 0.000 1.090 360 K HN 0.315 nan 8.250 nan 0.000 0.445 361 V N 2.423 122.384 119.914 0.078 0.000 2.715 361 V HA 0.233 4.353 4.120 0.000 0.000 0.310 361 V C 0.869 176.986 176.094 0.038 0.000 1.054 361 V CA -0.737 61.562 62.300 -0.000 0.000 0.928 361 V CB 1.415 33.209 31.823 -0.048 0.000 1.007 361 V HN 0.672 nan 8.190 nan 0.000 0.437 362 L N 1.819 123.049 121.223 0.013 0.000 2.117 362 L HA 0.299 4.639 4.340 0.000 0.000 0.200 362 L C -0.831 176.055 176.870 0.026 0.000 1.110 362 L CA -0.008 54.843 54.840 0.019 0.000 0.774 362 L CB -1.968 40.094 42.059 0.006 0.000 0.934 362 L HN 0.487 nan 8.230 nan 0.000 0.456 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.114 63.100 0.024 0.000 0.800 363 P CB 0.000 31.710 31.700 0.017 0.000 0.726