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 3fht_1_B DATA FIRST_RESID 75 DATA SEQUENCE NQVEVLQRDP NSPLYSVKSF EELRLKPQLL QGVYAMGFNR PSKIQENALP DATA SEQUENCE LMLAEPPQNL IAQSQSGTGK TAAFVLAMLS QVEPANKYPQ CLCLSPTYEL DATA SEQUENCE ALQTGKVIEQ MGKFYPELKL AYAVRGNXXX XXXKISEQIV IGTPGTVLDW DATA SEQUENCE CSKLKFIDPK KIKVFVLDEA DVMIATQGHQ DQSIRIQRML PRNCQMLLFS DATA SEQUENCE ATFEDSVWKF AQKVVPDPNV IKLKREEETL DTIKQYYVLC SSRDEKFQAL DATA SEQUENCE CNLYGAITIA QAMIFCHTRK TASWLAAELS KEGHQVALLS GEMMVEQRAA DATA SEQUENCE VIERFREGKE KVLVTTNVCA RGIDVEQVSV VINFDLPVDK DGNPDNETYL DATA SEQUENCE HRIGRTGRFG KRGLAVNMVD SKHSMNILNR IQEHFNKKIE RLD 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 75 N HA 0.000 nan 4.740 nan 0.000 0.220 75 N C 0.000 175.538 175.510 0.046 0.000 1.280 75 N CA 0.000 53.076 53.050 0.043 0.000 0.885 75 N CB 0.000 38.509 38.487 0.037 0.000 1.341 76 Q N 1.539 121.366 119.800 0.046 0.000 2.291 76 Q HA -0.006 4.336 4.340 0.003 0.000 0.205 76 Q C 1.794 177.828 176.000 0.057 0.000 0.970 76 Q CA 0.897 56.725 55.803 0.042 0.000 0.876 76 Q CB -0.223 28.534 28.738 0.030 0.000 0.935 76 Q HN 0.389 nan 8.270 nan 0.000 0.455 77 V N 1.365 121.334 119.914 0.091 0.000 2.255 77 V HA -0.262 3.860 4.120 0.003 0.000 0.247 77 V C 2.423 178.585 176.094 0.113 0.000 1.051 77 V CA 2.260 64.642 62.300 0.136 0.000 1.018 77 V CB -0.265 31.694 31.823 0.226 0.000 0.641 77 V HN 0.371 nan 8.190 nan 0.000 0.445 78 E N -0.167 120.090 120.200 0.095 0.000 2.065 78 E HA -0.217 4.134 4.350 0.003 0.000 0.201 78 E C 2.169 178.810 176.600 0.067 0.000 1.016 78 E CA 2.403 58.850 56.400 0.078 0.000 0.818 78 E CB -0.463 29.274 29.700 0.061 0.000 0.749 78 E HN 0.500 nan 8.360 nan 0.000 0.453 79 V N 1.188 121.134 119.914 0.054 0.000 2.295 79 V HA -0.250 3.872 4.120 0.003 0.000 0.246 79 V C 2.702 178.822 176.094 0.042 0.000 1.049 79 V CA 1.588 63.913 62.300 0.041 0.000 1.024 79 V CB -0.440 31.400 31.823 0.028 0.000 0.648 79 V HN 0.253 nan 8.190 nan 0.000 0.447 80 L N -0.629 120.617 121.223 0.038 0.000 2.141 80 L HA -0.166 4.176 4.340 0.003 0.000 0.209 80 L C 2.476 179.386 176.870 0.065 0.000 1.094 80 L CA 1.328 56.181 54.840 0.023 0.000 0.763 80 L CB -0.442 41.605 42.059 -0.020 0.000 0.908 80 L HN 0.371 nan 8.230 nan 0.000 0.437 81 Q N -0.383 119.470 119.800 0.088 0.000 2.482 81 Q HA -0.060 4.282 4.340 0.003 0.000 0.209 81 Q C 1.681 177.804 176.000 0.205 0.000 0.961 81 Q CA 0.429 56.305 55.803 0.121 0.000 0.945 81 Q CB 0.206 28.996 28.738 0.087 0.000 1.012 81 Q HN 0.463 nan 8.270 nan 0.000 0.515 82 R N 0.195 120.802 120.500 0.179 0.000 2.312 82 R HA 0.042 4.384 4.340 0.003 0.000 0.205 82 R C 0.001 176.390 176.300 0.149 0.000 0.904 82 R CA -0.016 56.210 56.100 0.209 0.000 1.052 82 R CB 0.476 30.840 30.300 0.107 0.000 1.014 82 R HN 0.034 nan 8.270 nan 0.000 0.503 83 D N 1.370 121.815 120.400 0.076 0.000 2.313 83 D HA 0.084 4.726 4.640 0.003 0.000 0.239 83 D C -1.674 174.395 176.300 -0.385 0.000 1.142 83 D CA -2.469 51.463 54.000 -0.114 0.000 0.847 83 D CB 1.731 42.493 40.800 -0.062 0.000 1.082 83 D HN -0.078 nan 8.370 nan 0.000 0.480 84 P HA -0.034 nan 4.420 nan 0.000 0.233 84 P C 0.503 177.546 177.300 -0.428 0.000 1.167 84 P CA 0.317 62.763 63.100 -1.091 0.000 0.770 84 P CB 0.491 31.685 31.700 -0.844 0.000 0.837 85 N N -0.229 118.319 118.700 -0.253 0.000 2.512 85 N HA -0.043 4.699 4.740 0.003 0.000 0.183 85 N C 0.922 176.378 175.510 -0.089 0.000 1.073 85 N CA 0.538 53.507 53.050 -0.136 0.000 0.911 85 N CB -0.385 38.041 38.487 -0.102 0.000 0.964 85 N HN 0.137 nan 8.380 nan 0.000 0.447 86 S N 1.625 117.279 115.700 -0.077 0.000 2.562 86 S HA 0.250 4.721 4.470 0.003 0.000 0.275 86 S C -1.635 172.957 174.600 -0.014 0.000 1.281 86 S CA -1.513 56.662 58.200 -0.042 0.000 1.045 86 S CB 1.328 64.508 63.200 -0.033 0.000 0.962 86 S HN -0.041 nan 8.310 nan 0.000 0.503 87 P HA 0.026 nan 4.420 nan 0.000 0.239 87 P C 0.763 178.000 177.300 -0.105 0.000 1.184 87 P CA 0.672 63.741 63.100 -0.053 0.000 0.760 87 P CB -0.065 31.593 31.700 -0.070 0.000 0.884 88 L N -2.578 118.549 121.223 -0.160 0.000 2.592 88 L HA 0.130 4.471 4.340 0.003 0.000 0.227 88 L C 1.070 177.913 176.870 -0.044 0.000 1.127 88 L CA -0.326 54.369 54.840 -0.242 0.000 0.884 88 L CB -0.573 41.224 42.059 -0.437 0.000 1.065 88 L HN -0.041 nan 8.230 nan 0.000 0.457 89 Y N 0.707 120.949 120.300 -0.097 0.000 2.299 89 Y HA 0.373 4.924 4.550 0.003 0.000 0.326 89 Y C 0.163 176.032 175.900 -0.052 0.000 1.164 89 Y CA -0.384 57.681 58.100 -0.059 0.000 1.234 89 Y CB 1.365 39.795 38.460 -0.050 0.000 1.219 89 Y HN -0.139 nan 8.280 nan 0.000 0.497 90 S N 4.393 119.595 115.700 -0.831 0.000 2.538 90 S HA 0.406 4.877 4.470 0.003 0.000 0.288 90 S C 0.094 174.164 174.600 -0.884 0.000 1.108 90 S CA -0.734 57.067 58.200 -0.666 0.000 0.971 90 S CB 1.331 64.304 63.200 -0.378 0.000 1.041 90 S HN 0.679 nan 8.310 nan 0.000 0.483 91 V N 4.247 123.856 119.914 -0.509 0.000 2.427 91 V HA 0.030 4.152 4.120 0.003 0.000 0.248 91 V C 1.130 177.106 176.094 -0.197 0.000 1.051 91 V CA 1.512 63.650 62.300 -0.270 0.000 1.048 91 V CB -0.450 31.334 31.823 -0.064 0.000 0.666 91 V HN 0.684 nan 8.190 nan 0.000 0.456 92 K N 0.314 120.602 120.400 -0.186 0.000 2.118 92 K HA 0.454 4.776 4.320 0.003 0.000 0.254 92 K C 0.230 176.725 176.600 -0.175 0.000 0.961 92 K CA -0.159 56.049 56.287 -0.131 0.000 0.876 92 K CB 1.778 34.221 32.500 -0.095 0.000 1.077 92 K HN 0.395 nan 8.250 nan 0.000 0.440 93 S N 0.500 116.136 115.700 -0.107 0.000 2.669 93 S HA 0.198 4.670 4.470 0.003 0.000 0.270 93 S C 0.964 175.525 174.600 -0.065 0.000 1.225 93 S CA -0.457 57.689 58.200 -0.091 0.000 0.991 93 S CB 0.234 63.452 63.200 0.031 0.000 0.987 93 S HN 0.479 nan 8.310 nan 0.000 0.552 94 F N 1.026 121.023 119.950 0.078 0.000 2.250 94 F HA -0.015 4.513 4.527 0.002 0.000 0.301 94 F C 2.545 178.372 175.800 0.046 0.000 1.077 94 F CA 1.313 59.343 58.000 0.049 0.000 1.348 94 F CB -0.446 38.562 39.000 0.014 0.000 1.040 94 F HN 0.583 nan 8.300 nan 0.000 0.509 95 E N 0.196 120.546 120.200 0.249 0.000 2.152 95 E HA -0.153 4.198 4.350 0.003 0.000 0.192 95 E C 1.833 178.493 176.600 0.099 0.000 0.983 95 E CA 0.913 57.412 56.400 0.164 0.000 0.818 95 E CB -0.409 29.378 29.700 0.145 0.000 0.758 95 E HN 0.553 nan 8.360 nan 0.000 0.467 96 E N 0.429 120.672 120.200 0.072 0.000 2.427 96 E HA 0.006 4.358 4.350 0.003 0.000 0.196 96 E C 1.683 178.307 176.600 0.040 0.000 1.028 96 E CA 0.070 56.494 56.400 0.040 0.000 0.864 96 E CB 0.045 29.753 29.700 0.013 0.000 0.813 96 E HN 0.177 nan 8.360 nan 0.000 0.514 97 L N 0.543 121.802 121.223 0.060 0.000 2.599 97 L HA 0.104 4.446 4.340 0.003 0.000 0.230 97 L C 0.210 177.123 176.870 0.071 0.000 1.141 97 L CA -0.044 54.835 54.840 0.065 0.000 0.877 97 L CB -0.106 42.010 42.059 0.095 0.000 1.009 97 L HN 0.077 nan 8.230 nan 0.000 0.447 98 R N -0.169 120.371 120.500 0.068 0.000 3.525 98 R HA -0.172 4.169 4.340 0.003 0.000 0.276 98 R C -0.205 176.129 176.300 0.057 0.000 1.116 98 R CA 0.399 56.533 56.100 0.057 0.000 0.745 98 R CB -2.758 27.570 30.300 0.047 0.000 1.185 98 R HN 0.342 nan 8.270 nan 0.000 0.454 99 L N 1.181 122.442 121.223 0.062 0.000 2.467 99 L HA 0.111 4.453 4.340 0.003 0.000 0.270 99 L C 1.246 178.133 176.870 0.029 0.000 1.205 99 L CA 0.082 54.949 54.840 0.046 0.000 0.828 99 L CB 0.271 42.347 42.059 0.029 0.000 1.101 99 L HN -0.006 nan 8.230 nan 0.000 0.479 100 K N 2.741 123.164 120.400 0.038 0.000 2.524 100 K HA -0.041 4.281 4.320 0.003 0.000 0.279 100 K C -1.555 175.036 176.600 -0.016 0.000 0.993 100 K CA -0.973 55.337 56.287 0.037 0.000 1.030 100 K CB 0.231 32.790 32.500 0.097 0.000 0.891 100 K HN 0.308 nan 8.250 nan 0.000 0.488 101 P HA -0.225 nan 4.420 nan 0.000 0.216 101 P C 0.692 177.906 177.300 -0.143 0.000 1.154 101 P CA 1.457 64.515 63.100 -0.070 0.000 0.865 101 P CB 0.236 31.906 31.700 -0.051 0.000 0.789 102 Q N -1.118 118.568 119.800 -0.190 0.000 2.226 102 Q HA -0.065 4.277 4.340 0.003 0.000 0.204 102 Q C 2.118 177.961 176.000 -0.263 0.000 0.975 102 Q CA 1.108 56.710 55.803 -0.334 0.000 0.866 102 Q CB -0.812 27.434 28.738 -0.819 0.000 0.915 102 Q HN 0.292 nan 8.270 nan 0.000 0.440 103 L N -0.734 120.379 121.223 -0.183 0.000 2.131 103 L HA -0.047 4.295 4.340 0.003 0.000 0.206 103 L C 2.047 178.785 176.870 -0.220 0.000 1.087 103 L CA 0.574 55.335 54.840 -0.132 0.000 0.767 103 L CB -0.406 41.627 42.059 -0.043 0.000 0.917 103 L HN 0.233 nan 8.230 nan 0.000 0.441 104 L N -0.274 120.808 121.223 -0.236 0.000 2.017 104 L HA -0.247 4.095 4.340 0.003 0.000 0.208 104 L C 2.745 179.353 176.870 -0.437 0.000 1.073 104 L CA 1.461 56.059 54.840 -0.404 0.000 0.745 104 L CB -0.529 41.386 42.059 -0.241 0.000 0.894 104 L HN 0.356 nan 8.230 nan 0.000 0.432 105 Q N -0.360 119.270 119.800 -0.284 0.000 2.112 105 Q HA -0.207 4.135 4.340 0.003 0.000 0.206 105 Q C 2.243 178.126 176.000 -0.195 0.000 0.987 105 Q CA 1.638 57.233 55.803 -0.347 0.000 0.858 105 Q CB -0.489 27.846 28.738 -0.673 0.000 0.905 105 Q HN 0.638 nan 8.270 nan 0.000 0.420 106 G N 0.501 109.281 108.800 -0.034 0.000 2.408 106 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 106 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 106 G C 1.575 176.340 174.900 -0.226 0.000 1.150 106 G CA 1.072 46.196 45.100 0.040 0.000 0.776 106 G HN 0.375 nan 8.290 nan 0.000 0.542 107 V N -1.765 117.890 119.914 -0.432 0.000 2.379 107 V HA -0.064 4.058 4.120 0.003 0.000 0.245 107 V C 2.376 178.133 176.094 -0.561 0.000 1.044 107 V CA 1.346 63.260 62.300 -0.642 0.000 1.036 107 V CB -0.933 30.357 31.823 -0.888 0.000 0.664 107 V HN 0.298 nan 8.190 nan 0.000 0.453 108 Y N 1.857 121.965 120.300 -0.319 0.000 2.242 108 Y HA 0.173 4.724 4.550 0.002 0.000 0.291 108 Y C 2.928 178.708 175.900 -0.201 0.000 1.137 108 Y CA 0.980 58.949 58.100 -0.219 0.000 1.181 108 Y CB -1.483 36.882 38.460 -0.159 0.000 0.989 108 Y HN 0.355 nan 8.280 nan 0.000 0.527 109 A N -0.190 122.610 122.820 -0.033 0.000 1.978 109 A HA -0.199 4.123 4.320 0.003 0.000 0.220 109 A C 2.243 179.744 177.584 -0.139 0.000 1.170 109 A CA 1.643 53.671 52.037 -0.015 0.000 0.636 109 A CB -0.739 18.372 19.000 0.185 0.000 0.810 109 A HN 0.409 nan 8.150 nan 0.000 0.448 110 M N -1.678 117.717 119.600 -0.341 0.000 2.557 110 M HA 0.050 4.532 4.480 0.003 0.000 0.259 110 M C 1.452 177.466 176.300 -0.476 0.000 1.086 110 M CA 1.086 56.059 55.300 -0.546 0.000 1.096 110 M CB -0.137 31.794 32.600 -1.115 0.000 1.424 110 M HN 0.722 nan 8.290 nan 0.000 0.488 111 G N 0.393 109.024 108.800 -0.282 0.000 2.144 111 G HA2 -0.205 3.756 3.960 0.003 0.000 0.218 111 G HA3 -0.205 3.756 3.960 0.003 0.000 0.218 111 G C -0.214 174.771 174.900 0.142 0.000 0.988 111 G CA -0.589 44.478 45.100 -0.055 0.000 0.659 111 G HN 0.283 nan 8.290 nan 0.000 0.522 112 F N 1.179 121.126 119.950 -0.006 0.000 2.396 112 F HA 0.490 5.019 4.527 0.002 0.000 0.343 112 F C 1.322 177.256 175.800 0.222 0.000 1.104 112 F CA -1.510 56.518 58.000 0.046 0.000 1.161 112 F CB 0.858 39.845 39.000 -0.022 0.000 1.146 112 F HN -0.063 nan 8.300 nan 0.000 0.522 113 N N 1.712 120.674 118.700 0.437 0.000 2.482 113 N HA 0.096 4.837 4.740 0.003 0.000 0.179 113 N C 0.172 175.963 175.510 0.469 0.000 1.039 113 N CA 0.488 53.767 53.050 0.382 0.000 0.884 113 N CB 0.648 39.256 38.487 0.202 0.000 1.113 113 N HN 0.473 nan 8.380 nan 0.000 0.440 114 R N 0.429 121.146 120.500 0.361 0.000 2.698 114 R HA 0.417 4.758 4.340 0.003 0.000 0.275 114 R C -2.782 173.365 176.300 -0.255 0.000 1.001 114 R CA -1.647 54.461 56.100 0.013 0.000 0.896 114 R CB 2.307 32.587 30.300 -0.033 0.000 1.218 114 R HN -0.097 nan 8.270 nan 0.000 0.462 115 P HA -0.060 nan 4.420 nan 0.000 0.268 115 P C -0.258 176.935 177.300 -0.178 0.000 1.208 115 P CA 0.073 62.778 63.100 -0.659 0.000 0.777 115 P CB 0.591 31.893 31.700 -0.663 0.000 0.875 116 S N 1.452 117.153 115.700 0.001 0.000 2.655 116 S HA 0.193 4.664 4.470 0.003 0.000 0.265 116 S C 1.319 175.900 174.600 -0.033 0.000 1.240 116 S CA -0.444 57.765 58.200 0.015 0.000 0.986 116 S CB 0.665 63.919 63.200 0.089 0.000 0.985 116 S HN 0.463 nan 8.310 nan 0.000 0.562 117 K N -0.448 119.941 120.400 -0.019 0.000 2.063 117 K HA -0.141 4.180 4.320 0.003 0.000 0.208 117 K C 1.890 178.513 176.600 0.039 0.000 1.048 117 K CA 1.417 57.707 56.287 0.006 0.000 0.928 117 K CB -0.433 32.091 32.500 0.040 0.000 0.713 117 K HN 0.579 nan 8.250 nan 0.000 0.442 118 I N 1.907 122.519 120.570 0.070 0.000 2.286 118 I HA -0.259 3.912 4.170 0.003 0.000 0.248 118 I C 1.952 178.155 176.117 0.144 0.000 1.115 118 I CA 1.592 62.972 61.300 0.132 0.000 1.392 118 I CB -0.283 37.832 38.000 0.192 0.000 1.065 118 I HN 0.305 nan 8.210 nan 0.000 0.418 119 Q N -0.049 119.812 119.800 0.101 0.000 2.079 119 Q HA -0.244 4.098 4.340 0.003 0.000 0.200 119 Q C 2.065 178.099 176.000 0.058 0.000 0.974 119 Q CA 1.881 57.742 55.803 0.096 0.000 0.840 119 Q CB -0.240 28.546 28.738 0.081 0.000 0.898 119 Q HN 0.772 nan 8.270 nan 0.000 0.430 120 E N 0.238 120.434 120.200 -0.006 0.000 2.152 120 E HA -0.154 4.197 4.350 0.003 0.000 0.192 120 E C 1.509 178.121 176.600 0.020 0.000 0.983 120 E CA 1.048 57.430 56.400 -0.030 0.000 0.818 120 E CB -0.025 29.618 29.700 -0.095 0.000 0.758 120 E HN 0.226 nan 8.360 nan 0.000 0.467 121 N N 0.802 119.529 118.700 0.045 0.000 2.207 121 N HA -0.021 4.720 4.740 0.003 0.000 0.182 121 N C 1.804 177.367 175.510 0.088 0.000 1.020 121 N CA 1.341 54.428 53.050 0.060 0.000 0.858 121 N CB -0.084 38.440 38.487 0.060 0.000 0.991 121 N HN 0.337 nan 8.380 nan 0.000 0.427 122 A N 1.407 124.308 122.820 0.135 0.000 1.898 122 A HA 0.054 4.376 4.320 0.003 0.000 0.214 122 A C 2.391 180.078 177.584 0.172 0.000 1.183 122 A CA 0.530 52.678 52.037 0.185 0.000 0.622 122 A CB -0.671 18.541 19.000 0.354 0.000 0.824 122 A HN 0.120 nan 8.150 nan 0.000 0.444 123 L N -0.270 121.045 121.223 0.154 0.000 2.013 123 L HA -0.163 4.178 4.340 0.003 0.000 0.212 123 L C -0.458 176.474 176.870 0.103 0.000 1.073 123 L CA 1.851 56.770 54.840 0.133 0.000 0.753 123 L CB -1.375 40.758 42.059 0.123 0.000 0.890 123 L HN 0.242 nan 8.230 nan 0.000 0.432 124 P HA -0.179 nan 4.420 nan 0.000 0.216 124 P C 1.850 179.189 177.300 0.065 0.000 1.150 124 P CA 1.414 64.552 63.100 0.064 0.000 0.837 124 P CB 0.031 31.760 31.700 0.050 0.000 0.786 125 L N -2.116 119.150 121.223 0.071 0.000 2.056 125 L HA -0.108 4.233 4.340 0.003 0.000 0.207 125 L C 2.512 179.426 176.870 0.074 0.000 1.078 125 L CA 1.485 56.363 54.840 0.063 0.000 0.749 125 L CB -0.855 41.239 42.059 0.058 0.000 0.901 125 L HN -0.035 nan 8.230 nan 0.000 0.433 126 M N -0.773 118.889 119.600 0.104 0.000 2.319 126 M HA -0.097 4.385 4.480 0.003 0.000 0.265 126 M C 1.576 177.933 176.300 0.094 0.000 1.068 126 M CA 1.355 56.724 55.300 0.116 0.000 1.118 126 M CB 0.015 32.717 32.600 0.170 0.000 1.395 126 M HN 0.226 nan 8.290 nan 0.000 0.435 127 L N -0.208 121.065 121.223 0.085 0.000 2.700 127 L HA 0.334 4.676 4.340 0.003 0.000 0.234 127 L C 0.895 177.799 176.870 0.057 0.000 1.156 127 L CA -0.785 54.098 54.840 0.072 0.000 0.946 127 L CB -0.298 41.805 42.059 0.074 0.000 1.216 127 L HN 0.066 nan 8.230 nan 0.000 0.493 128 A N 0.296 123.148 122.820 0.053 0.000 2.332 128 A HA 0.377 4.699 4.320 0.003 0.000 0.258 128 A C 0.076 177.683 177.584 0.037 0.000 1.087 128 A CA -0.138 51.925 52.037 0.042 0.000 0.802 128 A CB 0.380 19.402 19.000 0.037 0.000 1.042 128 A HN 0.121 nan 8.150 nan 0.000 0.489 129 E N 1.163 121.381 120.200 0.031 0.000 2.165 129 E HA 0.472 4.824 4.350 0.003 0.000 0.266 129 E C -2.322 174.291 176.600 0.023 0.000 0.889 129 E CA -1.438 54.979 56.400 0.027 0.000 0.756 129 E CB 1.028 30.744 29.700 0.026 0.000 1.131 129 E HN 0.500 nan 8.360 nan 0.000 0.411 130 P HA 0.296 nan 4.420 nan 0.000 0.274 130 P C -2.602 174.714 177.300 0.027 0.000 1.246 130 P CA -1.403 61.711 63.100 0.023 0.000 0.795 130 P CB -0.436 31.275 31.700 0.018 0.000 1.006 131 P HA 0.048 nan 4.420 nan 0.000 0.266 131 P C -0.708 176.613 177.300 0.035 0.000 1.195 131 P CA 0.249 63.374 63.100 0.040 0.000 0.768 131 P CB 0.348 32.076 31.700 0.046 0.000 0.838 132 Q N 2.004 121.827 119.800 0.038 0.000 2.337 132 Q HA 0.347 4.689 4.340 0.003 0.000 0.266 132 Q C -0.237 175.780 176.000 0.028 0.000 1.023 132 Q CA -0.744 55.074 55.803 0.026 0.000 0.829 132 Q CB 1.503 30.255 28.738 0.024 0.000 1.306 132 Q HN 0.376 nan 8.270 nan 0.000 0.449 133 N N 1.453 120.158 118.700 0.009 0.000 2.525 133 N HA 0.403 5.145 4.740 0.003 0.000 0.271 133 N C -0.698 174.795 175.510 -0.029 0.000 1.194 133 N CA -0.242 52.807 53.050 -0.002 0.000 0.964 133 N CB 0.689 39.162 38.487 -0.023 0.000 1.126 133 N HN 0.364 nan 8.380 nan 0.000 0.452 134 L N 1.829 123.026 121.223 -0.044 0.000 2.445 134 L HA 0.615 4.957 4.340 0.003 0.000 0.262 134 L C -1.505 175.255 176.870 -0.184 0.000 0.974 134 L CA -0.467 54.313 54.840 -0.099 0.000 0.822 134 L CB 1.613 43.632 42.059 -0.067 0.000 1.339 134 L HN 0.472 nan 8.230 nan 0.000 0.409 135 I N 4.333 124.760 120.570 -0.239 0.000 2.439 135 I HA 0.791 4.962 4.170 0.003 0.000 0.285 135 I C -0.470 175.509 176.117 -0.230 0.000 1.021 135 I CA -0.424 60.691 61.300 -0.308 0.000 1.091 135 I CB 1.773 39.440 38.000 -0.555 0.000 1.242 135 I HN 0.773 nan 8.210 nan 0.000 0.439 136 A N 5.894 128.554 122.820 -0.266 0.000 2.414 136 A HA 0.747 5.069 4.320 0.003 0.000 0.306 136 A C -1.128 176.547 177.584 0.153 0.000 1.054 136 A CA -0.553 51.381 52.037 -0.171 0.000 0.724 136 A CB 2.026 20.731 19.000 -0.492 0.000 1.267 136 A HN 0.676 nan 8.150 nan 0.000 0.418 137 Q N 0.911 120.853 119.800 0.237 0.000 2.340 137 Q HA 0.694 5.036 4.340 0.003 0.000 0.268 137 Q C -1.109 175.016 176.000 0.210 0.000 1.031 137 Q CA -0.358 55.650 55.803 0.343 0.000 0.804 137 Q CB 1.768 30.711 28.738 0.341 0.000 1.286 137 Q HN 0.878 nan 8.270 nan 0.000 0.448 138 S N 2.273 118.101 115.700 0.213 0.000 2.550 138 S HA 0.342 4.814 4.470 0.003 0.000 0.270 138 S C -1.461 173.203 174.600 0.106 0.000 1.145 138 S CA -0.651 57.637 58.200 0.146 0.000 0.852 138 S CB 1.610 64.913 63.200 0.172 0.000 1.119 138 S HN 0.693 nan 8.310 nan 0.000 0.465 139 Q N 1.470 121.299 119.800 0.048 0.000 2.540 139 Q HA 0.306 4.648 4.340 0.003 0.000 0.256 139 Q C 0.179 176.181 176.000 0.003 0.000 1.084 139 Q CA 0.321 56.124 55.803 0.001 0.000 0.956 139 Q CB 0.189 28.910 28.738 -0.029 0.000 1.303 139 Q HN 0.643 nan 8.270 nan 0.000 0.509 140 S N 0.853 116.529 115.700 -0.040 0.000 2.573 140 S HA 0.264 4.736 4.470 0.003 0.000 0.297 140 S C 1.005 175.614 174.600 0.015 0.000 1.280 140 S CA 0.492 58.684 58.200 -0.014 0.000 1.061 140 S CB -0.201 62.966 63.200 -0.056 0.000 0.812 140 S HN 0.956 nan 8.310 nan 0.000 0.500 141 G N 2.418 111.256 108.800 0.065 0.000 2.249 141 G HA2 -0.295 3.667 3.960 0.003 0.000 0.273 141 G HA3 -0.295 3.667 3.960 0.003 0.000 0.273 141 G C 0.509 175.477 174.900 0.114 0.000 1.036 141 G CA 0.482 45.644 45.100 0.103 0.000 0.824 141 G HN 1.036 nan 8.290 nan 0.000 0.504 142 T N -2.969 111.636 114.554 0.084 0.000 3.122 142 T HA 0.479 4.831 4.350 0.003 0.000 0.250 142 T C 1.872 176.701 174.700 0.215 0.000 1.067 142 T CA 1.025 63.149 62.100 0.040 0.000 0.966 142 T CB 0.676 69.534 68.868 -0.017 0.000 1.002 142 T HN 2.112 nan 8.240 nan 0.000 0.542 143 G N 1.812 110.741 108.800 0.215 0.000 2.140 143 G HA2 -0.244 3.718 3.960 0.003 0.000 0.211 143 G HA3 -0.244 3.718 3.960 0.003 0.000 0.211 143 G C 0.698 175.596 174.900 -0.003 0.000 1.013 143 G CA 0.194 45.351 45.100 0.095 0.000 0.705 143 G HN 0.500 nan 8.290 nan 0.000 0.508 144 K N -0.352 120.061 120.400 0.021 0.000 2.063 144 K HA -0.102 4.220 4.320 0.003 0.000 0.208 144 K C 2.673 178.990 176.600 -0.471 0.000 1.048 144 K CA 1.929 58.186 56.287 -0.049 0.000 0.928 144 K CB -0.320 32.303 32.500 0.206 0.000 0.713 144 K HN 0.433 nan 8.250 nan 0.000 0.442 145 T N 1.288 115.548 114.554 -0.490 0.000 2.635 145 T HA -0.220 4.132 4.350 0.003 0.000 0.267 145 T C 2.069 176.205 174.700 -0.939 0.000 1.040 145 T CA 1.677 63.166 62.100 -1.020 0.000 1.156 145 T CB -0.402 68.203 68.868 -0.439 0.000 0.863 145 T HN 0.349 nan 8.240 nan 0.000 0.430 146 A N 1.337 123.913 122.820 -0.407 0.000 2.019 146 A HA 0.229 4.551 4.320 0.003 0.000 0.219 146 A C 2.640 180.094 177.584 -0.216 0.000 1.164 146 A CA 1.698 53.609 52.037 -0.209 0.000 0.644 146 A CB -1.039 17.999 19.000 0.063 0.000 0.805 146 A HN 0.533 nan 8.150 nan 0.000 0.449 147 A N 0.155 122.821 122.820 -0.257 0.000 1.877 147 A HA -0.013 4.309 4.320 0.003 0.000 0.216 147 A C 1.961 179.439 177.584 -0.177 0.000 1.186 147 A CA 1.748 53.698 52.037 -0.146 0.000 0.620 147 A CB -0.854 18.112 19.000 -0.056 0.000 0.822 147 A HN 1.042 nan 8.150 nan 0.000 0.443 148 F N -0.796 118.915 119.950 -0.399 0.000 2.416 148 F HA 0.119 4.648 4.527 0.002 0.000 0.296 148 F C 1.790 177.514 175.800 -0.127 0.000 1.099 148 F CA 0.652 58.471 58.000 -0.300 0.000 1.427 148 F CB -1.124 37.576 39.000 -0.499 0.000 1.079 148 F HN -0.038 nan 8.300 nan 0.000 0.536 149 V N 1.701 121.507 119.914 -0.181 0.000 2.295 149 V HA -0.289 3.833 4.120 0.003 0.000 0.246 149 V C 2.653 178.753 176.094 0.010 0.000 1.049 149 V CA 2.047 64.326 62.300 -0.034 0.000 1.024 149 V CB -0.794 30.942 31.823 -0.144 0.000 0.648 149 V HN 0.452 nan 8.190 nan 0.000 0.447 150 L N 0.007 121.220 121.223 -0.016 0.000 2.079 150 L HA -0.193 4.149 4.340 0.003 0.000 0.210 150 L C 2.704 179.616 176.870 0.071 0.000 1.081 150 L CA 1.568 56.427 54.840 0.031 0.000 0.752 150 L CB -0.773 41.308 42.059 0.038 0.000 0.896 150 L HN 0.379 nan 8.230 nan 0.000 0.433 151 A N -0.262 122.615 122.820 0.094 0.000 1.902 151 A HA -0.219 4.103 4.320 0.003 0.000 0.217 151 A C 2.305 179.951 177.584 0.103 0.000 1.181 151 A CA 1.684 53.792 52.037 0.118 0.000 0.623 151 A CB -0.424 18.674 19.000 0.165 0.000 0.818 151 A HN 0.339 nan 8.150 nan 0.000 0.443 152 M N -0.722 118.942 119.600 0.107 0.000 2.132 152 M HA -0.067 4.415 4.480 0.003 0.000 0.263 152 M C 2.045 178.377 176.300 0.054 0.000 1.065 152 M CA 1.283 56.632 55.300 0.082 0.000 1.122 152 M CB -0.452 32.199 32.600 0.085 0.000 1.365 152 M HN 0.351 nan 8.290 nan 0.000 0.411 153 L N -0.831 120.430 121.223 0.063 0.000 2.156 153 L HA -0.119 4.222 4.340 0.003 0.000 0.208 153 L C 2.445 179.361 176.870 0.076 0.000 1.095 153 L CA 0.738 55.620 54.840 0.070 0.000 0.770 153 L CB -0.504 41.627 42.059 0.120 0.000 0.914 153 L HN 0.236 nan 8.230 nan 0.000 0.439 154 S N -0.652 115.097 115.700 0.082 0.000 2.423 154 S HA -0.124 4.347 4.470 0.003 0.000 0.231 154 S C 1.808 176.432 174.600 0.041 0.000 1.014 154 S CA 0.878 59.126 58.200 0.079 0.000 0.965 154 S CB -0.046 63.202 63.200 0.080 0.000 0.785 154 S HN 0.438 nan 8.310 nan 0.000 0.495 155 Q N 0.576 120.392 119.800 0.027 0.000 2.396 155 Q HA 0.221 4.562 4.340 0.003 0.000 0.209 155 Q C 0.486 176.470 176.000 -0.027 0.000 0.906 155 Q CA 0.139 55.950 55.803 0.012 0.000 0.927 155 Q CB -0.154 28.605 28.738 0.034 0.000 1.069 155 Q HN 0.360 nan 8.270 nan 0.000 0.523 156 V N 2.538 122.414 119.914 -0.064 0.000 2.843 156 V HA -0.015 4.106 4.120 0.003 0.000 0.305 156 V C 0.392 176.380 176.094 -0.175 0.000 1.065 156 V CA 0.200 62.428 62.300 -0.120 0.000 1.116 156 V CB 0.571 32.303 31.823 -0.153 0.000 0.968 156 V HN 0.150 nan 8.190 nan 0.000 0.487 157 E N 5.162 125.256 120.200 -0.176 0.000 2.101 157 E HA 0.261 4.612 4.350 0.003 0.000 0.260 157 E C -2.027 174.442 176.600 -0.218 0.000 0.897 157 E CA -1.665 54.626 56.400 -0.182 0.000 0.744 157 E CB 1.480 31.105 29.700 -0.126 0.000 1.140 157 E HN 0.475 nan 8.360 nan 0.000 0.419 158 P HA -0.181 nan 4.420 nan 0.000 0.222 158 P C 1.072 178.281 177.300 -0.152 0.000 1.147 158 P CA 0.794 63.764 63.100 -0.217 0.000 0.790 158 P CB 0.278 31.832 31.700 -0.243 0.000 0.780 159 A N -0.955 121.788 122.820 -0.128 0.000 2.067 159 A HA -0.100 4.221 4.320 0.003 0.000 0.219 159 A C 0.931 178.450 177.584 -0.108 0.000 1.158 159 A CA 1.000 52.984 52.037 -0.088 0.000 0.661 159 A CB -0.934 18.034 19.000 -0.055 0.000 0.801 159 A HN 0.174 nan 8.150 nan 0.000 0.452 160 N N 1.216 119.800 118.700 -0.194 0.000 2.500 160 N HA 0.205 4.947 4.740 0.003 0.000 0.236 160 N C -0.825 174.413 175.510 -0.454 0.000 1.022 160 N CA -0.005 52.860 53.050 -0.307 0.000 0.935 160 N CB 1.009 39.232 38.487 -0.440 0.000 1.147 160 N HN 0.289 nan 8.380 nan 0.000 0.512 161 K N 2.918 123.208 120.400 -0.185 0.000 2.449 161 K HA 0.084 4.406 4.320 0.003 0.000 0.237 161 K C -0.740 175.873 176.600 0.022 0.000 1.265 161 K CA -0.109 56.123 56.287 -0.091 0.000 1.193 161 K CB -0.758 31.736 32.500 -0.010 0.000 1.515 161 K HN 0.570 nan 8.250 nan 0.000 0.259 162 Y N -3.091 117.210 120.300 0.003 0.000 2.641 162 Y HA 0.354 4.905 4.550 0.002 0.000 0.333 162 Y C -3.295 172.619 175.900 0.023 0.000 1.174 162 Y CA -3.586 54.523 58.100 0.014 0.000 1.057 162 Y CB 0.434 38.903 38.460 0.015 0.000 1.322 162 Y HN -0.018 nan 8.280 nan 0.000 0.457 163 P HA 0.162 nan 4.420 nan 0.000 0.263 163 P C -0.496 176.927 177.300 0.205 0.000 1.195 163 P CA 0.462 63.661 63.100 0.166 0.000 0.762 163 P CB 0.878 32.693 31.700 0.191 0.000 0.799 164 Q N 0.764 120.613 119.800 0.082 0.000 2.322 164 Q HA 0.171 4.513 4.340 0.003 0.000 0.250 164 Q C -0.313 175.737 176.000 0.085 0.000 0.853 164 Q CA 0.478 56.336 55.803 0.092 0.000 0.951 164 Q CB 0.626 29.359 28.738 -0.009 0.000 1.114 164 Q HN 0.430 nan 8.270 nan 0.000 0.523 165 C N 1.207 120.548 119.300 0.068 0.000 2.441 165 C HA 0.682 5.143 4.460 0.003 0.000 0.318 165 C C -1.058 173.983 174.990 0.085 0.000 1.222 165 C CA -1.057 58.007 59.018 0.075 0.000 1.474 165 C CB 0.983 28.749 27.740 0.044 0.000 2.125 165 C HN 0.312 nan 8.230 nan 0.000 0.479 166 L N 3.622 124.919 121.223 0.123 0.000 2.376 166 L HA 0.726 5.068 4.340 0.003 0.000 0.275 166 L C -0.612 176.276 176.870 0.030 0.000 0.987 166 L CA -0.062 54.855 54.840 0.129 0.000 0.828 166 L CB 1.062 43.273 42.059 0.253 0.000 1.249 166 L HN 0.897 nan 8.230 nan 0.000 0.409 167 C N 6.570 125.838 119.300 -0.053 0.000 2.322 167 C HA 0.697 5.159 4.460 0.003 0.000 0.324 167 C C -0.556 174.330 174.990 -0.174 0.000 1.284 167 C CA -0.826 58.086 59.018 -0.176 0.000 1.606 167 C CB -0.067 27.596 27.740 -0.129 0.000 2.251 167 C HN 0.827 nan 8.230 nan 0.000 0.502 168 L N 5.510 126.573 121.223 -0.267 0.000 2.317 168 L HA 0.559 4.901 4.340 0.003 0.000 0.281 168 L C 0.206 176.965 176.870 -0.185 0.000 1.024 168 L CA 0.028 54.756 54.840 -0.186 0.000 0.810 168 L CB 1.955 43.920 42.059 -0.156 0.000 1.240 168 L HN 0.670 nan 8.230 nan 0.000 0.427 169 S N 2.453 118.070 115.700 -0.137 0.000 2.532 169 S HA 0.438 4.910 4.470 0.003 0.000 0.301 169 S C -1.854 172.652 174.600 -0.155 0.000 1.083 169 S CA -1.046 57.089 58.200 -0.109 0.000 1.025 169 S CB 2.121 65.288 63.200 -0.055 0.000 1.056 169 S HN 0.469 nan 8.310 nan 0.000 0.494 170 P HA 0.021 nan 4.420 nan 0.000 0.225 170 P C 0.374 177.634 177.300 -0.068 0.000 1.156 170 P CA 0.834 63.819 63.100 -0.191 0.000 0.787 170 P CB -0.122 31.599 31.700 0.035 0.000 0.802 171 T N -5.860 108.693 114.554 -0.003 0.000 2.900 171 T HA 0.265 4.617 4.350 0.003 0.000 0.303 171 T C 0.414 175.172 174.700 0.097 0.000 1.142 171 T CA -0.734 61.409 62.100 0.072 0.000 1.007 171 T CB 1.209 70.135 68.868 0.098 0.000 1.156 171 T HN -0.199 nan 8.240 nan 0.000 0.490 172 Y N 2.001 122.307 120.300 0.009 0.000 2.040 172 Y HA -0.187 4.365 4.550 0.003 0.000 0.275 172 Y C 2.153 178.071 175.900 0.030 0.000 1.171 172 Y CA 2.429 60.537 58.100 0.014 0.000 1.123 172 Y CB -0.416 38.051 38.460 0.013 0.000 0.963 172 Y HN 0.834 nan 8.280 nan 0.000 0.493 173 E N -0.231 119.960 120.200 -0.014 0.000 2.150 173 E HA -0.148 4.203 4.350 0.003 0.000 0.193 173 E C 1.940 178.494 176.600 -0.077 0.000 0.985 173 E CA 1.090 57.425 56.400 -0.109 0.000 0.814 173 E CB -0.489 29.236 29.700 0.043 0.000 0.752 173 E HN 0.438 nan 8.360 nan 0.000 0.466 174 L N 0.378 121.591 121.223 -0.017 0.000 2.072 174 L HA 0.067 4.408 4.340 0.003 0.000 0.205 174 L C 2.030 178.898 176.870 -0.003 0.000 1.079 174 L CA 1.750 56.597 54.840 0.012 0.000 0.752 174 L CB -0.940 41.139 42.059 0.033 0.000 0.906 174 L HN 0.106 nan 8.230 nan 0.000 0.436 175 A N -0.443 122.357 122.820 -0.033 0.000 1.908 175 A HA -0.193 4.129 4.320 0.003 0.000 0.218 175 A C 2.252 179.850 177.584 0.023 0.000 1.181 175 A CA 2.053 54.078 52.037 -0.020 0.000 0.627 175 A CB -0.840 18.144 19.000 -0.026 0.000 0.818 175 A HN 0.491 nan 8.150 nan 0.000 0.445 176 L N -1.035 120.139 121.223 -0.082 0.000 2.093 176 L HA -0.214 4.127 4.340 0.003 0.000 0.208 176 L C 2.903 179.795 176.870 0.036 0.000 1.085 176 L CA 1.756 56.572 54.840 -0.040 0.000 0.755 176 L CB -0.615 41.279 42.059 -0.274 0.000 0.904 176 L HN 0.629 nan 8.230 nan 0.000 0.435 177 Q N -0.027 119.776 119.800 0.004 0.000 2.046 177 Q HA -0.185 4.157 4.340 0.003 0.000 0.200 177 Q C 2.052 178.076 176.000 0.040 0.000 0.975 177 Q CA 2.243 58.061 55.803 0.024 0.000 0.836 177 Q CB 0.017 28.772 28.738 0.029 0.000 0.896 177 Q HN 0.390 nan 8.270 nan 0.000 0.428 178 T N 0.077 114.660 114.554 0.048 0.000 2.746 178 T HA -0.111 4.241 4.350 0.003 0.000 0.267 178 T C 1.649 176.368 174.700 0.031 0.000 1.039 178 T CA 1.109 63.240 62.100 0.051 0.000 1.142 178 T CB -0.793 68.137 68.868 0.103 0.000 0.866 178 T HN 0.618 nan 8.240 nan 0.000 0.444 179 G N 1.949 110.777 108.800 0.047 0.000 2.513 179 G HA2 -0.324 3.638 3.960 0.003 0.000 0.219 179 G HA3 -0.324 3.638 3.960 0.003 0.000 0.219 179 G C 1.610 176.558 174.900 0.081 0.000 1.160 179 G CA 1.344 46.457 45.100 0.022 0.000 0.767 179 G HN 0.440 nan 8.290 nan 0.000 0.571 180 K N -0.203 120.260 120.400 0.105 0.000 2.026 180 K HA 0.022 4.344 4.320 0.003 0.000 0.208 180 K C 2.589 179.189 176.600 -0.001 0.000 1.048 180 K CA 1.048 57.368 56.287 0.055 0.000 0.929 180 K CB -0.483 32.035 32.500 0.030 0.000 0.713 180 K HN 0.196 nan 8.250 nan 0.000 0.439 181 V N 1.626 121.533 119.914 -0.012 0.000 2.324 181 V HA -0.277 3.844 4.120 0.003 0.000 0.250 181 V C 2.112 178.171 176.094 -0.059 0.000 1.060 181 V CA 1.769 64.042 62.300 -0.044 0.000 1.042 181 V CB -0.482 31.312 31.823 -0.049 0.000 0.650 181 V HN 0.280 nan 8.190 nan 0.000 0.450 182 I N -0.220 120.325 120.570 -0.043 0.000 2.179 182 I HA -0.237 3.935 4.170 0.003 0.000 0.242 182 I C 2.563 178.649 176.117 -0.051 0.000 1.088 182 I CA 1.695 62.968 61.300 -0.045 0.000 1.357 182 I CB -0.470 37.502 38.000 -0.047 0.000 1.051 182 I HN 0.377 nan 8.210 nan 0.000 0.409 183 E N 0.447 120.621 120.200 -0.044 0.000 2.077 183 E HA -0.278 4.073 4.350 0.003 0.000 0.193 183 E C 2.225 178.764 176.600 -0.101 0.000 0.989 183 E CA 1.205 57.575 56.400 -0.049 0.000 0.800 183 E CB -0.155 29.540 29.700 -0.009 0.000 0.746 183 E HN 0.586 nan 8.360 nan 0.000 0.452 184 Q N 0.007 119.743 119.800 -0.107 0.000 2.083 184 Q HA -0.044 4.297 4.340 0.003 0.000 0.198 184 Q C 2.233 178.123 176.000 -0.185 0.000 0.969 184 Q CA 1.165 56.874 55.803 -0.157 0.000 0.838 184 Q CB 0.014 28.669 28.738 -0.139 0.000 0.900 184 Q HN 0.330 nan 8.270 nan 0.000 0.436 185 M N -0.649 118.865 119.600 -0.143 0.000 2.319 185 M HA -0.001 4.480 4.480 0.003 0.000 0.265 185 M C 1.813 178.060 176.300 -0.088 0.000 1.068 185 M CA 1.270 56.493 55.300 -0.129 0.000 1.118 185 M CB -0.134 32.400 32.600 -0.110 0.000 1.395 185 M HN 0.218 nan 8.290 nan 0.000 0.435 186 G N 1.399 110.158 108.800 -0.069 0.000 3.042 186 G HA2 -0.036 3.926 3.960 0.003 0.000 0.212 186 G HA3 -0.036 3.926 3.960 0.003 0.000 0.212 186 G C 1.394 176.244 174.900 -0.084 0.000 1.166 186 G CA -0.168 44.937 45.100 0.009 0.000 0.767 186 G HN 0.582 nan 8.290 nan 0.000 0.546 187 K N -0.124 120.103 120.400 -0.287 0.000 2.442 187 K HA 0.047 4.369 4.320 0.003 0.000 0.198 187 K C 0.799 177.015 176.600 -0.641 0.000 1.042 187 K CA 0.528 56.535 56.287 -0.466 0.000 0.958 187 K CB -0.294 31.842 32.500 -0.607 0.000 0.766 187 K HN 0.233 nan 8.250 nan 0.000 0.474 188 F N 0.367 120.227 119.950 -0.149 0.000 2.693 188 F HA 0.184 4.712 4.527 0.003 0.000 0.303 188 F C -0.274 175.365 175.800 -0.268 0.000 1.143 188 F CA -0.485 57.389 58.000 -0.211 0.000 1.389 188 F CB -0.084 38.767 39.000 -0.247 0.000 1.060 188 F HN -0.085 nan 8.300 nan 0.000 0.535 189 Y N 0.656 120.965 120.300 0.016 0.000 2.919 189 Y HA 0.344 4.895 4.550 0.002 0.000 0.341 189 Y C -1.608 174.277 175.900 -0.024 0.000 1.045 189 Y CA -3.739 54.364 58.100 0.005 0.000 1.218 189 Y CB 0.255 38.708 38.460 -0.012 0.000 1.137 189 Y HN -0.080 nan 8.280 nan 0.000 0.577 190 P HA -0.240 nan 4.420 nan 0.000 0.218 190 P C 1.000 178.329 177.300 0.049 0.000 1.154 190 P CA 1.853 64.990 63.100 0.062 0.000 0.872 190 P CB 0.467 32.202 31.700 0.058 0.000 0.790 191 E N -1.255 118.981 120.200 0.059 0.000 2.204 191 E HA -0.093 4.259 4.350 0.003 0.000 0.194 191 E C 0.674 177.268 176.600 -0.009 0.000 0.989 191 E CA -0.049 56.358 56.400 0.013 0.000 0.824 191 E CB -0.375 29.319 29.700 -0.010 0.000 0.756 191 E HN 0.131 nan 8.360 nan 0.000 0.477 192 L N 1.946 123.174 121.223 0.007 0.000 2.410 192 L HA 0.064 4.406 4.340 0.003 0.000 0.273 192 L C -0.468 176.393 176.870 -0.015 0.000 1.152 192 L CA 0.595 55.422 54.840 -0.022 0.000 0.855 192 L CB 0.353 42.421 42.059 0.014 0.000 1.129 192 L HN -0.240 nan 8.230 nan 0.000 0.463 193 K N 5.319 125.702 120.400 -0.028 0.000 2.426 193 K HA 0.521 4.842 4.320 0.003 0.000 0.251 193 K C -1.636 174.952 176.600 -0.020 0.000 0.941 193 K CA -0.927 55.353 56.287 -0.013 0.000 0.808 193 K CB 2.497 34.994 32.500 -0.005 0.000 1.265 193 K HN 0.483 nan 8.250 nan 0.000 0.432 194 L N 1.323 122.537 121.223 -0.015 0.000 2.341 194 L HA 0.613 4.954 4.340 0.003 0.000 0.278 194 L C -0.989 175.857 176.870 -0.039 0.000 1.005 194 L CA -0.260 54.536 54.840 -0.073 0.000 0.818 194 L CB 1.649 43.612 42.059 -0.160 0.000 1.259 194 L HN 0.787 nan 8.230 nan 0.000 0.418 195 A N 4.055 126.858 122.820 -0.028 0.000 2.312 195 A HA 0.639 4.961 4.320 0.003 0.000 0.326 195 A C -1.604 175.963 177.584 -0.029 0.000 1.172 195 A CA -0.306 51.794 52.037 0.105 0.000 0.821 195 A CB 0.426 19.590 19.000 0.273 0.000 1.166 195 A HN 0.641 nan 8.150 nan 0.000 0.493 196 Y N 1.170 121.532 120.300 0.103 0.000 2.417 196 Y HA 0.467 5.019 4.550 0.003 0.000 0.336 196 Y C 0.759 176.554 175.900 -0.175 0.000 0.961 196 Y CA -0.192 57.899 58.100 -0.014 0.000 1.215 196 Y CB 1.515 39.979 38.460 0.007 0.000 1.120 196 Y HN 0.725 nan 8.280 nan 0.000 0.499 197 A N 4.439 127.025 122.820 -0.391 0.000 3.015 197 A HA 0.586 4.908 4.320 0.003 0.000 0.293 197 A C -0.404 176.883 177.584 -0.494 0.000 1.572 197 A CA -0.365 50.995 52.037 -1.127 0.000 1.274 197 A CB -0.889 17.381 19.000 -1.217 0.000 1.156 197 A HN 0.552 nan 8.150 nan 0.000 0.562 198 V N -1.177 118.619 119.914 -0.197 0.000 3.040 198 V HA 0.599 4.721 4.120 0.003 0.000 0.312 198 V C 0.082 176.227 176.094 0.086 0.000 1.115 198 V CA -1.483 60.839 62.300 0.037 0.000 0.998 198 V CB 1.328 33.290 31.823 0.231 0.000 1.042 198 V HN 0.656 nan 8.190 nan 0.000 0.433 199 R N 0.703 121.257 120.500 0.090 0.000 2.638 199 R HA 0.394 4.736 4.340 0.003 0.000 0.268 199 R C 1.401 177.731 176.300 0.051 0.000 1.006 199 R CA 1.631 57.753 56.100 0.038 0.000 1.088 199 R CB 0.353 30.619 30.300 -0.056 0.000 0.950 199 R HN 1.618 nan 8.270 nan 0.000 0.419 200 G N 2.075 110.911 108.800 0.060 0.000 2.349 200 G HA2 -0.262 3.700 3.960 0.003 0.000 0.213 200 G HA3 -0.262 3.700 3.960 0.003 0.000 0.213 200 G C 0.089 175.058 174.900 0.116 0.000 1.044 200 G CA -0.050 45.087 45.100 0.061 0.000 0.633 200 G HN 0.579 nan 8.290 nan 0.000 0.506 209 I N 2.339 122.863 120.570 -0.077 0.000 2.441 209 I HA 0.033 4.205 4.170 0.003 0.000 0.287 209 I C 1.160 177.292 176.117 0.025 0.000 1.049 209 I CA 0.234 61.495 61.300 -0.064 0.000 1.381 209 I CB 1.370 39.347 38.000 -0.038 0.000 1.409 209 I HN 0.751 nan 8.210 nan 0.000 0.523 210 S N 3.657 119.366 115.700 0.015 0.000 2.539 210 S HA 0.136 4.607 4.470 0.003 0.000 0.221 210 S C 0.405 175.017 174.600 0.019 0.000 0.987 210 S CA -0.635 57.585 58.200 0.034 0.000 0.929 210 S CB -0.131 63.078 63.200 0.015 0.000 0.832 210 S HN 0.629 nan 8.310 nan 0.000 0.492 211 E N 1.576 121.792 120.200 0.026 0.000 2.373 211 E HA 0.207 4.558 4.350 0.003 0.000 0.263 211 E C -0.156 176.443 176.600 -0.001 0.000 1.073 211 E CA -0.332 56.074 56.400 0.009 0.000 0.894 211 E CB 0.475 30.190 29.700 0.025 0.000 1.008 211 E HN 0.216 nan 8.360 nan 0.000 0.420 212 Q N 0.452 120.224 119.800 -0.047 0.000 2.331 212 Q HA 0.261 4.603 4.340 0.003 0.000 0.203 212 Q C 0.236 176.214 176.000 -0.037 0.000 0.944 212 Q CA 0.761 56.512 55.803 -0.087 0.000 0.892 212 Q CB 0.287 28.943 28.738 -0.138 0.000 0.983 212 Q HN 0.467 nan 8.270 nan 0.000 0.482 213 I N 0.315 120.873 120.570 -0.020 0.000 2.582 213 I HA 0.385 4.556 4.170 0.003 0.000 0.292 213 I C -1.070 175.040 176.117 -0.012 0.000 1.066 213 I CA -1.145 60.146 61.300 -0.015 0.000 1.053 213 I CB 2.378 40.354 38.000 -0.040 0.000 1.241 213 I HN -0.295 nan 8.210 nan 0.000 0.421 214 V N 6.250 126.167 119.914 0.006 0.000 2.540 214 V HA 0.481 4.603 4.120 0.003 0.000 0.302 214 V C -0.536 175.513 176.094 -0.075 0.000 1.035 214 V CA -0.642 61.653 62.300 -0.009 0.000 0.873 214 V CB 2.535 34.416 31.823 0.097 0.000 0.992 214 V HN 0.529 nan 8.190 nan 0.000 0.428 215 I N 3.335 123.799 120.570 -0.177 0.000 2.474 215 I HA 0.958 5.129 4.170 0.003 0.000 0.294 215 I C 0.248 176.268 176.117 -0.162 0.000 1.005 215 I CA 0.426 61.623 61.300 -0.173 0.000 1.113 215 I CB 1.738 39.604 38.000 -0.223 0.000 1.289 215 I HN 0.779 nan 8.210 nan 0.000 0.436 216 G N 3.523 112.247 108.800 -0.127 0.000 2.550 216 G HA2 0.524 4.486 3.960 0.003 0.000 0.293 216 G HA3 0.524 4.486 3.960 0.003 0.000 0.293 216 G C -1.259 173.575 174.900 -0.109 0.000 1.402 216 G CA -0.257 44.759 45.100 -0.139 0.000 0.784 216 G HN 0.656 nan 8.290 nan 0.000 0.482 217 T N -0.759 113.734 114.554 -0.102 0.000 2.928 217 T HA 0.591 4.942 4.350 0.003 0.000 0.284 217 T C -1.794 172.843 174.700 -0.105 0.000 1.008 217 T CA -1.542 60.498 62.100 -0.099 0.000 1.057 217 T CB 2.298 71.142 68.868 -0.040 0.000 1.018 217 T HN 0.149 nan 8.240 nan 0.000 0.493 218 P HA -0.011 nan 4.420 nan 0.000 0.216 218 P C 1.867 179.161 177.300 -0.010 0.000 1.150 218 P CA 1.174 64.244 63.100 -0.051 0.000 0.837 218 P CB -0.395 31.275 31.700 -0.049 0.000 0.786 219 G N -0.723 108.075 108.800 -0.002 0.000 2.446 219 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 219 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 219 G C 1.465 176.366 174.900 0.002 0.000 1.168 219 G CA 1.668 46.779 45.100 0.019 0.000 0.771 219 G HN 0.196 nan 8.290 nan 0.000 0.551 220 T N 0.789 115.311 114.554 -0.054 0.000 2.737 220 T HA -0.077 4.275 4.350 0.003 0.000 0.265 220 T C 2.547 177.116 174.700 -0.219 0.000 1.038 220 T CA 1.117 63.135 62.100 -0.137 0.000 1.144 220 T CB -0.351 68.359 68.868 -0.262 0.000 0.866 220 T HN 0.039 nan 8.240 nan 0.000 0.434 221 V N 1.736 121.525 119.914 -0.208 0.000 2.324 221 V HA -0.155 3.967 4.120 0.003 0.000 0.250 221 V C 2.428 178.562 176.094 0.067 0.000 1.060 221 V CA 1.448 63.695 62.300 -0.089 0.000 1.042 221 V CB -0.721 31.080 31.823 -0.037 0.000 0.650 221 V HN 0.315 nan 8.190 nan 0.000 0.450 222 L N 0.248 121.501 121.223 0.051 0.000 2.046 222 L HA -0.164 4.178 4.340 0.003 0.000 0.208 222 L C 2.019 178.945 176.870 0.093 0.000 1.077 222 L CA 2.104 56.986 54.840 0.070 0.000 0.747 222 L CB -0.864 41.227 42.059 0.053 0.000 0.896 222 L HN 0.282 nan 8.230 nan 0.000 0.432 223 D N -1.309 119.160 120.400 0.114 0.000 2.123 223 D HA -0.223 4.419 4.640 0.003 0.000 0.196 223 D C 1.863 178.273 176.300 0.184 0.000 0.992 223 D CA 1.316 55.398 54.000 0.137 0.000 0.833 223 D CB -0.296 40.616 40.800 0.186 0.000 0.954 223 D HN 0.393 nan 8.370 nan 0.000 0.455 224 W N 0.760 122.051 121.300 -0.014 0.000 2.358 224 W HA -0.136 4.526 4.660 0.002 0.000 0.303 224 W C 2.646 179.153 176.519 -0.022 0.000 1.208 224 W CA 0.291 57.646 57.345 0.015 0.000 1.274 224 W CB -1.160 28.417 29.460 0.195 0.000 1.138 224 W HN 0.090 nan 8.180 nan 0.000 0.515 225 C N -0.505 118.936 119.300 0.235 0.000 2.446 225 C HA -0.128 4.334 4.460 0.003 0.000 0.277 225 C C 2.801 177.812 174.990 0.034 0.000 1.275 225 C CA 1.807 60.897 59.018 0.119 0.000 1.727 225 C CB -1.335 26.462 27.740 0.095 0.000 2.010 225 C HN 0.435 nan 8.230 nan 0.000 0.486 226 S N 0.326 116.033 115.700 0.012 0.000 2.979 226 S HA 0.018 4.489 4.470 0.003 0.000 0.243 226 S C 1.714 176.278 174.600 -0.058 0.000 1.036 226 S CA 0.392 58.579 58.200 -0.022 0.000 0.846 226 S CB -0.548 62.647 63.200 -0.008 0.000 0.806 226 S HN 0.591 nan 8.310 nan 0.000 0.568 227 K N 1.335 121.698 120.400 -0.061 0.000 2.062 227 K HA 0.153 4.475 4.320 0.003 0.000 0.205 227 K C 1.968 178.467 176.600 -0.169 0.000 1.051 227 K CA 1.236 57.473 56.287 -0.083 0.000 0.941 227 K CB -0.352 32.118 32.500 -0.049 0.000 0.719 227 K HN 0.454 nan 8.250 nan 0.000 0.440 228 L N 0.590 121.636 121.223 -0.296 0.000 2.375 228 L HA 0.088 4.429 4.340 0.003 0.000 0.215 228 L C 0.464 176.939 176.870 -0.658 0.000 1.108 228 L CA 0.338 54.792 54.840 -0.643 0.000 0.830 228 L CB -0.188 41.128 42.059 -1.238 0.000 0.959 228 L HN 0.166 nan 8.230 nan 0.000 0.457 229 K N -0.783 119.399 120.400 -0.364 0.000 3.071 229 K HA -0.230 4.091 4.320 0.003 0.000 0.265 229 K C 0.642 177.195 176.600 -0.078 0.000 1.060 229 K CA 0.557 56.743 56.287 -0.168 0.000 0.767 229 K CB -2.126 30.313 32.500 -0.102 0.000 1.241 229 K HN 0.264 nan 8.250 nan 0.000 0.486 230 F N 0.568 120.450 119.950 -0.113 0.000 2.367 230 F HA 0.047 4.576 4.527 0.003 0.000 0.298 230 F C 1.529 177.278 175.800 -0.085 0.000 1.094 230 F CA 0.109 57.980 58.000 -0.214 0.000 1.409 230 F CB 0.231 38.879 39.000 -0.588 0.000 1.064 230 F HN 0.201 nan 8.300 nan 0.000 0.528 231 I N -2.577 118.106 120.570 0.188 0.000 2.647 231 I HA 0.417 4.589 4.170 0.003 0.000 0.295 231 I C -1.448 174.727 176.117 0.097 0.000 1.078 231 I CA -1.013 60.386 61.300 0.166 0.000 1.048 231 I CB 2.040 40.189 38.000 0.248 0.000 1.239 231 I HN -0.320 nan 8.210 nan 0.000 0.421 232 D N 8.030 128.466 120.400 0.060 0.000 2.380 232 D HA 0.338 4.979 4.640 0.003 0.000 0.230 232 D C -1.628 174.686 176.300 0.022 0.000 1.154 232 D CA -2.475 51.533 54.000 0.014 0.000 0.859 232 D CB 1.540 42.316 40.800 -0.041 0.000 1.045 232 D HN 0.373 nan 8.370 nan 0.000 0.495 233 P HA -0.117 nan 4.420 nan 0.000 0.222 233 P C 0.982 178.276 177.300 -0.011 0.000 1.147 233 P CA 0.534 63.640 63.100 0.011 0.000 0.790 233 P CB 0.425 32.118 31.700 -0.012 0.000 0.780 234 K N 0.415 120.801 120.400 -0.022 0.000 2.362 234 K HA -0.039 4.283 4.320 0.003 0.000 0.200 234 K C 1.615 178.203 176.600 -0.021 0.000 1.046 234 K CA 0.844 57.113 56.287 -0.030 0.000 0.952 234 K CB -0.144 32.332 32.500 -0.039 0.000 0.753 234 K HN 0.307 nan 8.250 nan 0.000 0.466 235 K N 0.330 120.723 120.400 -0.013 0.000 2.393 235 K HA 0.120 4.442 4.320 0.003 0.000 0.193 235 K C 0.368 177.035 176.600 0.112 0.000 1.026 235 K CA -0.043 56.256 56.287 0.020 0.000 1.064 235 K CB 0.375 32.830 32.500 -0.076 0.000 0.833 235 K HN -0.058 nan 8.250 nan 0.000 0.521 236 I N 2.927 123.547 120.570 0.084 0.000 2.533 236 I HA -0.066 4.105 4.170 0.003 0.000 0.284 236 I C 1.241 177.407 176.117 0.081 0.000 1.109 236 I CA 0.754 62.113 61.300 0.098 0.000 1.412 236 I CB 0.699 38.748 38.000 0.082 0.000 1.396 236 I HN 0.231 nan 8.210 nan 0.000 0.543 237 K N 4.298 124.754 120.400 0.094 0.000 2.402 237 K HA 0.356 4.678 4.320 0.003 0.000 0.203 237 K C -0.423 176.232 176.600 0.092 0.000 1.077 237 K CA -0.010 56.324 56.287 0.079 0.000 1.051 237 K CB 0.741 33.283 32.500 0.070 0.000 0.907 237 K HN 0.302 nan 8.250 nan 0.000 0.554 238 V N 2.172 122.156 119.914 0.116 0.000 2.577 238 V HA 0.416 4.538 4.120 0.003 0.000 0.303 238 V C -1.778 174.442 176.094 0.211 0.000 1.042 238 V CA -0.840 61.541 62.300 0.136 0.000 0.872 238 V CB 1.472 33.355 31.823 0.101 0.000 0.998 238 V HN 0.223 nan 8.190 nan 0.000 0.423 239 F N 5.752 125.713 119.950 0.018 0.000 2.460 239 F HA 0.786 5.314 4.527 0.002 0.000 0.341 239 F C -0.639 175.154 175.800 -0.013 0.000 1.130 239 F CA -0.785 57.216 58.000 0.001 0.000 0.962 239 F CB 1.669 40.670 39.000 0.001 0.000 1.171 239 F HN 0.262 nan 8.300 nan 0.000 0.436 240 V N 7.418 127.042 119.914 -0.483 0.000 2.459 240 V HA 0.402 4.523 4.120 0.003 0.000 0.295 240 V C -0.311 175.334 176.094 -0.748 0.000 1.029 240 V CA -0.785 61.196 62.300 -0.532 0.000 0.874 240 V CB 1.780 33.309 31.823 -0.489 0.000 0.985 240 V HN 0.621 nan 8.190 nan 0.000 0.438 241 L N 4.066 124.950 121.223 -0.565 0.000 2.301 241 L HA 0.452 4.794 4.340 0.003 0.000 0.278 241 L C -0.102 176.607 176.870 -0.268 0.000 1.022 241 L CA -0.412 54.179 54.840 -0.416 0.000 0.854 241 L CB 1.221 43.127 42.059 -0.255 0.000 1.226 241 L HN 0.592 nan 8.230 nan 0.000 0.429 242 D N 3.368 123.566 120.400 -0.336 0.000 2.357 242 D HA 0.002 4.643 4.640 0.003 0.000 0.242 242 D C 0.472 176.756 176.300 -0.026 0.000 1.153 242 D CA 0.305 54.204 54.000 -0.169 0.000 0.918 242 D CB 0.831 41.563 40.800 -0.113 0.000 1.181 242 D HN 0.382 nan 8.370 nan 0.000 0.435 243 E N 0.755 120.990 120.200 0.058 0.000 2.269 243 E HA -0.248 4.103 4.350 0.003 0.000 0.223 243 E C 0.729 177.324 176.600 -0.009 0.000 1.244 243 E CA 0.753 57.156 56.400 0.004 0.000 0.713 243 E CB -1.862 27.812 29.700 -0.043 0.000 1.178 243 E HN 0.501 nan 8.360 nan 0.000 0.370 244 A N 0.961 123.799 122.820 0.030 0.000 1.972 244 A HA -0.245 4.076 4.320 0.003 0.000 0.219 244 A C 1.914 179.564 177.584 0.109 0.000 1.169 244 A CA 1.871 53.964 52.037 0.094 0.000 0.635 244 A CB -0.143 18.998 19.000 0.235 0.000 0.810 244 A HN 0.461 nan 8.150 nan 0.000 0.446 245 D N -0.344 120.035 120.400 -0.035 0.000 2.149 245 D HA -0.103 4.539 4.640 0.003 0.000 0.201 245 D C 1.813 178.151 176.300 0.062 0.000 0.972 245 D CA 1.403 55.415 54.000 0.019 0.000 0.835 245 D CB -0.960 39.724 40.800 -0.193 0.000 0.966 245 D HN 0.226 nan 8.370 nan 0.000 0.476 246 V N 0.252 120.176 119.914 0.017 0.000 2.548 246 V HA -0.133 3.989 4.120 0.003 0.000 0.249 246 V C 2.284 178.457 176.094 0.132 0.000 1.055 246 V CA 0.941 63.269 62.300 0.048 0.000 1.065 246 V CB -0.321 31.509 31.823 0.013 0.000 0.681 246 V HN 0.061 nan 8.190 nan 0.000 0.462 247 M N 0.191 119.878 119.600 0.146 0.000 2.213 247 M HA -0.044 4.438 4.480 0.003 0.000 0.263 247 M C 2.056 178.480 176.300 0.207 0.000 1.062 247 M CA 2.059 57.472 55.300 0.188 0.000 1.105 247 M CB -0.855 31.800 32.600 0.092 0.000 1.385 247 M HN 0.615 nan 8.290 nan 0.000 0.417 248 I N -2.880 117.817 120.570 0.211 0.000 3.968 248 I HA 0.382 4.553 4.170 0.003 0.000 0.328 248 I C 0.875 177.124 176.117 0.219 0.000 1.290 248 I CA -0.416 61.061 61.300 0.294 0.000 1.163 248 I CB -0.194 38.051 38.000 0.409 0.000 1.024 248 I HN -0.064 nan 8.210 nan 0.000 0.413 249 A N 1.171 124.063 122.820 0.120 0.000 2.371 249 A HA 0.391 4.712 4.320 0.003 0.000 0.257 249 A C 1.284 178.844 177.584 -0.040 0.000 1.089 249 A CA 0.100 52.147 52.037 0.017 0.000 0.794 249 A CB 0.373 19.388 19.000 0.026 0.000 1.029 249 A HN 0.307 nan 8.150 nan 0.000 0.488 250 T N 0.971 115.462 114.554 -0.105 0.000 2.720 250 T HA -0.160 4.192 4.350 0.003 0.000 0.268 250 T C 1.647 176.304 174.700 -0.072 0.000 1.037 250 T CA 2.200 64.239 62.100 -0.101 0.000 1.144 250 T CB -0.213 68.582 68.868 -0.122 0.000 0.864 250 T HN 0.745 nan 8.240 nan 0.000 0.444 251 Q N 0.192 119.952 119.800 -0.067 0.000 2.472 251 Q HA 0.159 4.501 4.340 0.003 0.000 0.208 251 Q C 1.672 177.607 176.000 -0.108 0.000 0.958 251 Q CA 0.320 56.082 55.803 -0.069 0.000 0.932 251 Q CB 0.095 28.804 28.738 -0.048 0.000 1.007 251 Q HN 0.526 nan 8.270 nan 0.000 0.508 252 G N -0.337 108.394 108.800 -0.115 0.000 3.365 252 G HA2 0.030 3.991 3.960 0.003 0.000 0.185 252 G HA3 0.030 3.991 3.960 0.003 0.000 0.185 252 G C 0.269 174.994 174.900 -0.291 0.000 1.565 252 G CA -0.362 44.606 45.100 -0.219 0.000 0.984 252 G HN 0.258 nan 8.290 nan 0.000 0.604 253 H N 0.157 119.246 119.070 0.031 0.000 2.505 253 H HA 0.202 4.760 4.556 0.003 0.000 0.289 253 H C 2.000 177.366 175.328 0.064 0.000 1.052 253 H CA 0.068 56.141 56.048 0.042 0.000 1.156 253 H CB 0.782 30.569 29.762 0.042 0.000 1.507 253 H HN 0.541 nan 8.280 nan 0.000 0.548 254 Q N 1.100 120.977 119.800 0.128 0.000 2.082 254 Q HA -0.199 4.143 4.340 0.003 0.000 0.211 254 Q C 1.089 177.168 176.000 0.132 0.000 1.002 254 Q CA 2.049 57.935 55.803 0.138 0.000 0.868 254 Q CB 0.271 29.046 28.738 0.062 0.000 0.931 254 Q HN 0.403 nan 8.270 nan 0.000 0.414 255 D N -0.406 120.049 120.400 0.091 0.000 2.117 255 D HA -0.162 4.480 4.640 0.003 0.000 0.197 255 D C 1.999 178.354 176.300 0.092 0.000 0.987 255 D CA 1.279 55.327 54.000 0.080 0.000 0.829 255 D CB -0.134 40.698 40.800 0.053 0.000 0.961 255 D HN 0.448 nan 8.370 nan 0.000 0.460 256 Q N 0.401 120.266 119.800 0.108 0.000 2.083 256 Q HA -0.086 4.255 4.340 0.003 0.000 0.198 256 Q C 2.363 178.432 176.000 0.116 0.000 0.969 256 Q CA 1.461 57.326 55.803 0.103 0.000 0.838 256 Q CB -0.031 28.771 28.738 0.108 0.000 0.900 256 Q HN 0.230 nan 8.270 nan 0.000 0.436 257 S N 0.412 116.204 115.700 0.153 0.000 2.383 257 S HA -0.085 4.386 4.470 0.003 0.000 0.227 257 S C 1.942 176.650 174.600 0.181 0.000 1.026 257 S CA 0.644 58.960 58.200 0.194 0.000 0.981 257 S CB -0.179 63.148 63.200 0.211 0.000 0.818 257 S HN 0.218 nan 8.310 nan 0.000 0.472 258 I N 1.866 122.527 120.570 0.152 0.000 2.439 258 I HA -0.001 4.171 4.170 0.003 0.000 0.251 258 I C 2.803 178.951 176.117 0.052 0.000 1.139 258 I CA 0.939 62.306 61.300 0.112 0.000 1.438 258 I CB -1.028 37.061 38.000 0.149 0.000 1.085 258 I HN 0.361 nan 8.210 nan 0.000 0.427 259 R N 0.551 121.083 120.500 0.054 0.000 2.096 259 R HA -0.104 4.237 4.340 0.003 0.000 0.235 259 R C 2.303 178.600 176.300 -0.005 0.000 1.127 259 R CA 1.199 57.314 56.100 0.024 0.000 0.968 259 R CB -0.155 30.165 30.300 0.034 0.000 0.861 259 R HN 0.311 nan 8.270 nan 0.000 0.440 260 I N 0.400 120.971 120.570 0.002 0.000 2.193 260 I HA -0.283 3.889 4.170 0.003 0.000 0.240 260 I C 2.791 178.784 176.117 -0.208 0.000 1.084 260 I CA 1.169 62.439 61.300 -0.050 0.000 1.365 260 I CB -0.319 37.705 38.000 0.040 0.000 1.064 260 I HN 0.228 nan 8.210 nan 0.000 0.410 261 Q N 1.178 120.832 119.800 -0.243 0.000 2.112 261 Q HA -0.297 4.044 4.340 0.003 0.000 0.206 261 Q C 2.321 178.178 176.000 -0.239 0.000 0.987 261 Q CA 1.815 57.385 55.803 -0.388 0.000 0.858 261 Q CB -0.111 28.526 28.738 -0.169 0.000 0.905 261 Q HN 0.321 nan 8.270 nan 0.000 0.420 262 R N -0.507 119.918 120.500 -0.126 0.000 2.189 262 R HA -0.045 4.297 4.340 0.003 0.000 0.223 262 R C 1.811 178.058 176.300 -0.089 0.000 1.092 262 R CA 1.149 57.199 56.100 -0.084 0.000 0.989 262 R CB 0.064 30.340 30.300 -0.040 0.000 0.876 262 R HN 0.339 nan 8.270 nan 0.000 0.457 263 M N 0.244 119.780 119.600 -0.108 0.000 2.502 263 M HA 0.101 4.583 4.480 0.003 0.000 0.243 263 M C -0.024 176.214 176.300 -0.103 0.000 1.130 263 M CA 0.131 55.379 55.300 -0.085 0.000 1.055 263 M CB 0.408 32.969 32.600 -0.065 0.000 1.457 263 M HN 0.017 nan 8.290 nan 0.000 0.488 264 L N 1.981 123.108 121.223 -0.160 0.000 2.452 264 L HA 0.216 4.558 4.340 0.003 0.000 0.267 264 L C -1.779 175.034 176.870 -0.094 0.000 1.188 264 L CA -1.873 52.876 54.840 -0.152 0.000 0.821 264 L CB -0.304 41.602 42.059 -0.255 0.000 1.102 264 L HN -0.069 nan 8.230 nan 0.000 0.470 265 P HA 0.068 nan 4.420 nan 0.000 0.274 265 P C -0.012 177.264 177.300 -0.040 0.000 1.256 265 P CA -0.468 62.607 63.100 -0.042 0.000 0.795 265 P CB 0.805 32.491 31.700 -0.023 0.000 1.038 266 R N 1.077 121.559 120.500 -0.030 0.000 2.115 266 R HA -0.123 4.218 4.340 0.003 0.000 0.230 266 R C 1.374 177.664 176.300 -0.016 0.000 1.111 266 R CA 1.723 57.807 56.100 -0.026 0.000 0.976 266 R CB -0.456 29.831 30.300 -0.022 0.000 0.870 266 R HN 0.563 nan 8.270 nan 0.000 0.445 267 N N -0.449 118.247 118.700 -0.007 0.000 2.370 267 N HA -0.062 4.680 4.740 0.003 0.000 0.198 267 N C -0.073 175.446 175.510 0.015 0.000 1.156 267 N CA -0.107 52.945 53.050 0.004 0.000 0.839 267 N CB -0.697 37.795 38.487 0.008 0.000 0.989 267 N HN 0.043 nan 8.380 nan 0.000 0.468 268 C N 1.321 120.629 119.300 0.012 0.000 2.648 268 C HA 0.140 4.602 4.460 0.003 0.000 0.419 268 C C 0.702 175.726 174.990 0.056 0.000 1.352 268 C CA -0.617 58.421 59.018 0.033 0.000 1.816 268 C CB -0.980 26.766 27.740 0.011 0.000 2.598 268 C HN 0.600 nan 8.230 nan 0.000 0.598 269 Q N 5.281 125.129 119.800 0.079 0.000 2.304 269 Q HA 0.420 4.761 4.340 0.003 0.000 0.260 269 Q C -0.752 175.329 176.000 0.134 0.000 0.965 269 Q CA 0.288 56.144 55.803 0.088 0.000 0.898 269 Q CB 0.588 29.377 28.738 0.084 0.000 1.196 269 Q HN 0.807 nan 8.270 nan 0.000 0.402 270 M N 5.036 124.706 119.600 0.117 0.000 2.311 270 M HA 0.443 4.925 4.480 0.003 0.000 0.325 270 M C -1.261 175.086 176.300 0.079 0.000 1.061 270 M CA -0.580 54.809 55.300 0.147 0.000 0.957 270 M CB 1.499 34.184 32.600 0.141 0.000 1.646 270 M HN 0.523 nan 8.290 nan 0.000 0.434 271 L N 5.182 126.442 121.223 0.062 0.000 2.441 271 L HA 0.596 4.938 4.340 0.003 0.000 0.270 271 L C -1.247 175.665 176.870 0.070 0.000 0.973 271 L CA -0.503 54.397 54.840 0.099 0.000 0.842 271 L CB 1.733 43.940 42.059 0.246 0.000 1.239 271 L HN 0.627 nan 8.230 nan 0.000 0.406 272 L N 3.624 124.857 121.223 0.018 0.000 2.325 272 L HA 0.585 4.927 4.340 0.003 0.000 0.281 272 L C -1.127 175.803 176.870 0.100 0.000 1.004 272 L CA -0.295 54.593 54.840 0.081 0.000 0.823 272 L CB 1.612 43.718 42.059 0.078 0.000 1.236 272 L HN 0.394 nan 8.230 nan 0.000 0.415 273 F N 1.373 121.434 119.950 0.185 0.000 2.551 273 F HA 0.680 5.209 4.527 0.002 0.000 0.316 273 F C 0.253 176.191 175.800 0.230 0.000 1.089 273 F CA -0.394 57.773 58.000 0.279 0.000 0.915 273 F CB 2.362 41.533 39.000 0.284 0.000 1.186 273 F HN 0.402 nan 8.300 nan 0.000 0.456 274 S N 0.546 116.486 115.700 0.400 0.000 2.597 274 S HA 0.600 5.071 4.470 0.003 0.000 0.274 274 S C -0.037 174.670 174.600 0.179 0.000 1.132 274 S CA 0.048 58.343 58.200 0.158 0.000 0.835 274 S CB 1.030 64.046 63.200 -0.306 0.000 1.092 274 S HN 0.845 nan 8.310 nan 0.000 0.457 275 A N 1.351 124.263 122.820 0.154 0.000 2.167 275 A HA 0.375 4.697 4.320 0.003 0.000 0.214 275 A C 0.925 178.509 177.584 0.001 0.000 1.151 275 A CA 1.510 53.569 52.037 0.036 0.000 0.735 275 A CB -0.691 18.202 19.000 -0.178 0.000 0.802 275 A HN 1.439 nan 8.150 nan 0.000 0.467 276 T N -4.286 110.249 114.554 -0.033 0.000 2.923 276 T HA 0.658 5.010 4.350 0.003 0.000 0.311 276 T C -1.130 173.406 174.700 -0.273 0.000 1.183 276 T CA -0.573 61.527 62.100 -0.001 0.000 1.020 276 T CB 1.294 70.228 68.868 0.110 0.000 1.165 276 T HN 0.087 nan 8.240 nan 0.000 0.482 277 F N 1.061 121.121 119.950 0.182 0.000 2.745 277 F HA 0.402 4.931 4.527 0.003 0.000 0.343 277 F C 0.261 176.164 175.800 0.172 0.000 1.196 277 F CA -0.875 57.269 58.000 0.239 0.000 1.021 277 F CB 1.806 41.043 39.000 0.396 0.000 1.297 277 F HN 0.721 nan 8.300 nan 0.000 0.486 278 E N 2.998 123.373 120.200 0.291 0.000 2.418 278 E HA -0.044 4.308 4.350 0.003 0.000 0.261 278 E C 0.473 177.228 176.600 0.259 0.000 1.070 278 E CA 0.255 56.782 56.400 0.211 0.000 0.931 278 E CB 0.814 30.600 29.700 0.144 0.000 0.954 278 E HN 0.652 nan 8.360 nan 0.000 0.439 279 D N 2.031 122.539 120.400 0.181 0.000 2.133 279 D HA -0.205 4.437 4.640 0.003 0.000 0.192 279 D C 1.750 178.196 176.300 0.243 0.000 1.001 279 D CA 2.285 56.397 54.000 0.186 0.000 0.844 279 D CB -0.135 40.732 40.800 0.111 0.000 0.944 279 D HN 0.543 nan 8.370 nan 0.000 0.447 280 S N 0.200 116.012 115.700 0.186 0.000 2.406 280 S HA -0.069 4.403 4.470 0.003 0.000 0.228 280 S C 2.278 177.019 174.600 0.235 0.000 1.020 280 S CA 0.652 58.954 58.200 0.171 0.000 0.965 280 S CB -0.445 62.813 63.200 0.097 0.000 0.798 280 S HN 0.081 nan 8.310 nan 0.000 0.488 281 V N 0.958 121.037 119.914 0.274 0.000 2.343 281 V HA -0.127 3.994 4.120 0.003 0.000 0.247 281 V C 2.234 178.593 176.094 0.442 0.000 1.051 281 V CA 1.798 64.315 62.300 0.363 0.000 1.036 281 V CB -1.122 30.915 31.823 0.356 0.000 0.654 281 V HN 0.719 nan 8.190 nan 0.000 0.451 282 W N 1.361 122.799 121.300 0.230 0.000 2.338 282 W HA -0.198 4.463 4.660 0.003 0.000 0.304 282 W C 2.359 178.908 176.519 0.050 0.000 1.212 282 W CA 1.956 59.352 57.345 0.085 0.000 1.264 282 W CB -0.092 29.398 29.460 0.049 0.000 1.142 282 W HN 0.249 nan 8.180 nan 0.000 0.512 283 K N -0.527 119.991 120.400 0.197 0.000 2.057 283 K HA -0.227 4.094 4.320 0.003 0.000 0.207 283 K C 1.992 178.630 176.600 0.063 0.000 1.049 283 K CA 1.774 58.111 56.287 0.084 0.000 0.931 283 K CB -0.957 31.635 32.500 0.153 0.000 0.714 283 K HN 0.054 nan 8.250 nan 0.000 0.440 284 F N 1.865 121.812 119.950 -0.006 0.000 2.134 284 F HA -0.171 4.357 4.527 0.003 0.000 0.299 284 F C 2.174 177.937 175.800 -0.061 0.000 1.097 284 F CA 1.260 59.253 58.000 -0.011 0.000 1.264 284 F CB -0.421 38.601 39.000 0.037 0.000 1.001 284 F HN -0.029 nan 8.300 nan 0.000 0.479 285 A N -0.082 122.650 122.820 -0.147 0.000 1.902 285 A HA -0.237 4.085 4.320 0.003 0.000 0.217 285 A C 2.128 179.464 177.584 -0.413 0.000 1.181 285 A CA 1.774 53.625 52.037 -0.310 0.000 0.623 285 A CB -0.875 17.982 19.000 -0.239 0.000 0.818 285 A HN 0.598 nan 8.150 nan 0.000 0.443 286 Q N -0.822 118.707 119.800 -0.451 0.000 2.291 286 Q HA -0.107 4.234 4.340 0.003 0.000 0.205 286 Q C 1.341 177.177 176.000 -0.274 0.000 0.970 286 Q CA 1.026 56.592 55.803 -0.394 0.000 0.876 286 Q CB 0.016 28.507 28.738 -0.411 0.000 0.935 286 Q HN 0.402 nan 8.270 nan 0.000 0.455 287 K N -0.216 120.021 120.400 -0.273 0.000 2.356 287 K HA 0.011 4.332 4.320 0.003 0.000 0.195 287 K C 1.866 178.299 176.600 -0.278 0.000 1.037 287 K CA 0.628 56.782 56.287 -0.221 0.000 1.014 287 K CB 0.423 32.835 32.500 -0.147 0.000 0.815 287 K HN 0.202 nan 8.250 nan 0.000 0.507 288 V N -2.067 117.599 119.914 -0.414 0.000 3.471 288 V HA 0.179 4.300 4.120 0.003 0.000 0.258 288 V C 0.807 176.772 176.094 -0.215 0.000 1.192 288 V CA -0.201 61.884 62.300 -0.359 0.000 1.116 288 V CB 0.108 31.609 31.823 -0.536 0.000 0.792 288 V HN -0.203 nan 8.190 nan 0.000 0.459 289 V N 3.025 122.812 119.914 -0.211 0.000 2.370 289 V HA 0.463 4.585 4.120 0.003 0.000 0.279 289 V C -2.433 173.582 176.094 -0.131 0.000 1.029 289 V CA -1.878 60.338 62.300 -0.141 0.000 0.870 289 V CB 0.978 32.709 31.823 -0.153 0.000 0.984 289 V HN 0.309 nan 8.190 nan 0.000 0.451 290 P HA 0.163 nan 4.420 nan 0.000 0.271 290 P C -0.242 177.013 177.300 -0.074 0.000 1.220 290 P CA 0.083 63.137 63.100 -0.076 0.000 0.768 290 P CB 0.202 31.871 31.700 -0.053 0.000 0.848 291 D N 0.997 121.352 120.400 -0.076 0.000 2.740 291 D HA -0.133 4.508 4.640 0.003 0.000 0.231 291 D C -1.915 174.341 176.300 -0.073 0.000 1.194 291 D CA 0.555 54.516 54.000 -0.065 0.000 0.673 291 D CB -1.017 39.758 40.800 -0.042 0.000 0.995 291 D HN 0.349 nan 8.370 nan 0.000 0.411 292 P HA 0.175 nan 4.420 nan 0.000 0.282 292 P C 0.222 177.465 177.300 -0.094 0.000 1.249 292 P CA -0.502 62.527 63.100 -0.118 0.000 0.806 292 P CB 0.965 32.546 31.700 -0.198 0.000 0.984 293 N N 0.513 119.170 118.700 -0.071 0.000 2.503 293 N HA 0.325 5.066 4.740 0.003 0.000 0.267 293 N C -0.273 175.198 175.510 -0.065 0.000 1.214 293 N CA -0.143 52.880 53.050 -0.045 0.000 0.959 293 N CB 1.000 39.474 38.487 -0.021 0.000 1.142 293 N HN 0.286 nan 8.380 nan 0.000 0.455 294 V N -1.012 118.896 119.914 -0.011 0.000 2.925 294 V HA 0.673 4.794 4.120 0.003 0.000 0.311 294 V C -0.540 175.614 176.094 0.100 0.000 1.104 294 V CA -0.867 61.463 62.300 0.050 0.000 0.954 294 V CB 1.844 33.762 31.823 0.159 0.000 1.022 294 V HN 0.468 nan 8.190 nan 0.000 0.427 295 I N 3.162 123.805 120.570 0.122 0.000 2.447 295 I HA 0.674 4.846 4.170 0.003 0.000 0.287 295 I C -0.641 175.521 176.117 0.076 0.000 1.023 295 I CA -0.496 60.852 61.300 0.079 0.000 1.083 295 I CB 2.053 40.080 38.000 0.045 0.000 1.245 295 I HN 0.820 nan 8.210 nan 0.000 0.434 296 K N 7.018 127.409 120.400 -0.014 0.000 2.482 296 K HA 0.626 4.948 4.320 0.003 0.000 0.251 296 K C -1.623 174.898 176.600 -0.132 0.000 0.936 296 K CA -0.409 55.763 56.287 -0.191 0.000 0.791 296 K CB 1.588 33.850 32.500 -0.397 0.000 1.213 296 K HN 0.488 nan 8.250 nan 0.000 0.428 297 L N 3.397 124.553 121.223 -0.112 0.000 2.399 297 L HA 0.437 4.779 4.340 0.003 0.000 0.266 297 L C 0.317 177.129 176.870 -0.096 0.000 1.114 297 L CA -0.828 53.973 54.840 -0.065 0.000 0.804 297 L CB 1.028 43.079 42.059 -0.014 0.000 1.146 297 L HN 0.560 nan 8.230 nan 0.000 0.451 298 K N 0.569 120.928 120.400 -0.068 0.000 2.202 298 K HA 0.122 4.443 4.320 0.003 0.000 0.264 298 K C 0.705 177.274 176.600 -0.051 0.000 1.010 298 K CA -0.591 55.654 56.287 -0.071 0.000 0.940 298 K CB 1.051 33.519 32.500 -0.053 0.000 0.983 298 K HN 0.310 nan 8.250 nan 0.000 0.475 299 R N 2.379 122.837 120.500 -0.070 0.000 2.119 299 R HA -0.232 4.110 4.340 0.003 0.000 0.246 299 R C 1.636 177.938 176.300 0.004 0.000 1.146 299 R CA 2.393 58.457 56.100 -0.060 0.000 0.962 299 R CB -0.269 29.942 30.300 -0.148 0.000 0.863 299 R HN 0.840 nan 8.270 nan 0.000 0.442 300 E N -0.375 119.817 120.200 -0.014 0.000 2.338 300 E HA -0.166 4.185 4.350 0.003 0.000 0.197 300 E C 1.004 177.610 176.600 0.010 0.000 1.007 300 E CA 1.310 57.712 56.400 0.004 0.000 0.849 300 E CB -0.126 29.566 29.700 -0.014 0.000 0.774 300 E HN 0.543 nan 8.360 nan 0.000 0.506 301 E N 0.786 120.988 120.200 0.003 0.000 2.478 301 E HA -0.027 4.325 4.350 0.003 0.000 0.194 301 E C 1.439 178.047 176.600 0.013 0.000 1.045 301 E CA 0.152 56.552 56.400 -0.000 0.000 0.868 301 E CB 0.205 29.900 29.700 -0.009 0.000 0.885 301 E HN 0.413 nan 8.360 nan 0.000 0.505 302 E N 0.848 121.077 120.200 0.050 0.000 2.107 302 E HA -0.067 4.284 4.350 0.003 0.000 0.191 302 E C 0.820 177.422 176.600 0.004 0.000 0.982 302 E CA 1.010 57.451 56.400 0.069 0.000 0.809 302 E CB 0.134 29.945 29.700 0.186 0.000 0.756 302 E HN 0.151 nan 8.360 nan 0.000 0.459 303 T N -0.611 113.940 114.554 -0.005 0.000 2.845 303 T HA 0.459 4.811 4.350 0.003 0.000 0.288 303 T C 0.074 174.733 174.700 -0.068 0.000 0.980 303 T CA -0.681 61.364 62.100 -0.091 0.000 1.071 303 T CB 1.128 69.931 68.868 -0.109 0.000 0.941 303 T HN -0.081 nan 8.240 nan 0.000 0.487 304 L N 3.194 124.364 121.223 -0.088 0.000 2.305 304 L HA 0.274 4.616 4.340 0.003 0.000 0.281 304 L C 0.917 177.750 176.870 -0.061 0.000 1.085 304 L CA -0.876 53.921 54.840 -0.070 0.000 0.813 304 L CB 0.738 42.752 42.059 -0.074 0.000 1.157 304 L HN 0.712 nan 8.230 nan 0.000 0.436 305 D N 0.391 120.762 120.400 -0.050 0.000 2.221 305 D HA -0.163 4.479 4.640 0.003 0.000 0.204 305 D C 2.017 178.293 176.300 -0.040 0.000 0.982 305 D CA 1.789 55.763 54.000 -0.043 0.000 0.857 305 D CB -0.022 40.756 40.800 -0.037 0.000 0.934 305 D HN 0.745 nan 8.370 nan 0.000 0.475 306 T N -1.480 113.050 114.554 -0.041 0.000 3.007 306 T HA -0.024 4.327 4.350 0.003 0.000 0.270 306 T C 1.111 175.796 174.700 -0.024 0.000 1.107 306 T CA 0.224 62.306 62.100 -0.030 0.000 1.118 306 T CB -0.176 68.673 68.868 -0.031 0.000 0.889 306 T HN 0.073 nan 8.240 nan 0.000 0.506 307 I N 1.627 122.174 120.570 -0.037 0.000 2.307 307 I HA 0.337 4.509 4.170 0.003 0.000 0.289 307 I C -0.146 175.946 176.117 -0.043 0.000 1.021 307 I CA -0.940 60.340 61.300 -0.033 0.000 1.224 307 I CB 1.348 39.315 38.000 -0.056 0.000 1.376 307 I HN -0.082 nan 8.210 nan 0.000 0.470 308 K N 6.356 126.742 120.400 -0.023 0.000 2.297 308 K HA 0.293 4.614 4.320 0.003 0.000 0.286 308 K C -0.501 176.017 176.600 -0.137 0.000 1.053 308 K CA -0.318 55.915 56.287 -0.090 0.000 0.940 308 K CB 0.761 33.251 32.500 -0.018 0.000 1.019 308 K HN 0.504 nan 8.250 nan 0.000 0.475 309 Q N 2.804 122.457 119.800 -0.246 0.000 2.314 309 Q HA 0.283 4.624 4.340 0.003 0.000 0.259 309 Q C -1.131 174.661 176.000 -0.346 0.000 0.951 309 Q CA -0.497 55.218 55.803 -0.147 0.000 0.909 309 Q CB 1.026 29.764 28.738 0.001 0.000 1.236 309 Q HN 0.445 nan 8.270 nan 0.000 0.444 310 Y N 0.981 121.347 120.300 0.110 0.000 2.598 310 Y HA 0.507 5.059 4.550 0.003 0.000 0.340 310 Y C -0.599 175.411 175.900 0.183 0.000 1.038 310 Y CA -1.100 57.053 58.100 0.087 0.000 1.100 310 Y CB 1.398 39.866 38.460 0.012 0.000 1.281 310 Y HN 0.535 nan 8.280 nan 0.000 0.488 311 Y N -1.906 118.534 120.300 0.234 0.000 2.545 311 Y HA 0.850 5.401 4.550 0.003 0.000 0.348 311 Y C -1.891 174.077 175.900 0.113 0.000 1.002 311 Y CA -1.671 56.515 58.100 0.143 0.000 1.039 311 Y CB 0.940 39.450 38.460 0.083 0.000 1.271 311 Y HN 0.293 nan 8.280 nan 0.000 0.467 312 V N 4.662 124.695 119.914 0.198 0.000 2.448 312 V HA 0.333 4.454 4.120 0.003 0.000 0.295 312 V C -0.183 176.026 176.094 0.191 0.000 1.025 312 V CA -0.906 61.453 62.300 0.098 0.000 0.859 312 V CB 1.616 33.477 31.823 0.063 0.000 0.988 312 V HN 0.827 nan 8.190 nan 0.000 0.431 313 L N 4.176 125.498 121.223 0.164 0.000 2.290 313 L HA 0.489 4.831 4.340 0.003 0.000 0.284 313 L C -0.398 176.522 176.870 0.083 0.000 1.078 313 L CA 0.218 55.150 54.840 0.153 0.000 0.815 313 L CB 0.921 43.072 42.059 0.153 0.000 1.162 313 L HN 0.770 nan 8.230 nan 0.000 0.435 314 C N 0.803 120.141 119.300 0.064 0.000 3.259 314 C HA 0.482 4.944 4.460 0.003 0.000 0.328 314 C C 0.820 175.832 174.990 0.037 0.000 1.425 314 C CA -0.520 58.525 59.018 0.046 0.000 1.465 314 C CB 2.227 29.988 27.740 0.035 0.000 1.890 314 C HN 0.817 nan 8.230 nan 0.000 0.450 315 S N -0.023 115.699 115.700 0.037 0.000 2.960 315 S HA 0.340 4.812 4.470 0.003 0.000 0.256 315 S C -0.208 174.410 174.600 0.029 0.000 1.017 315 S CA 0.092 58.309 58.200 0.030 0.000 1.144 315 S CB 0.224 63.443 63.200 0.031 0.000 1.109 315 S HN 1.023 nan 8.310 nan 0.000 0.638 316 S N 0.119 115.840 115.700 0.036 0.000 2.595 316 S HA 0.499 4.970 4.470 0.003 0.000 0.270 316 S C 0.133 174.768 174.600 0.059 0.000 1.145 316 S CA -0.869 57.355 58.200 0.040 0.000 0.825 316 S CB 1.292 64.525 63.200 0.055 0.000 1.107 316 S HN 0.049 nan 8.310 nan 0.000 0.461 317 R N 0.356 120.892 120.500 0.060 0.000 2.103 317 R HA -0.153 4.189 4.340 0.003 0.000 0.242 317 R C 0.889 177.379 176.300 0.317 0.000 1.142 317 R CA 2.414 58.594 56.100 0.135 0.000 0.960 317 R CB -0.586 29.733 30.300 0.032 0.000 0.858 317 R HN 0.740 nan 8.270 nan 0.000 0.439 318 D N -0.122 120.437 120.400 0.264 0.000 2.117 318 D HA -0.136 4.505 4.640 0.003 0.000 0.198 318 D C 1.672 178.168 176.300 0.326 0.000 0.982 318 D CA 0.985 55.197 54.000 0.353 0.000 0.828 318 D CB -0.110 40.838 40.800 0.246 0.000 0.967 318 D HN 0.367 nan 8.370 nan 0.000 0.464 319 E N 0.723 121.048 120.200 0.208 0.000 2.058 319 E HA -0.173 4.179 4.350 0.003 0.000 0.194 319 E C 1.950 178.654 176.600 0.173 0.000 0.997 319 E CA 0.923 57.416 56.400 0.156 0.000 0.801 319 E CB 0.170 29.929 29.700 0.100 0.000 0.746 319 E HN 0.156 nan 8.360 nan 0.000 0.450 320 K N -0.157 120.346 120.400 0.171 0.000 2.059 320 K HA -0.220 4.101 4.320 0.003 0.000 0.212 320 K C 2.059 178.903 176.600 0.407 0.000 1.050 320 K CA 1.601 57.987 56.287 0.165 0.000 0.927 320 K CB -0.361 32.073 32.500 -0.108 0.000 0.714 320 K HN 0.153 nan 8.250 nan 0.000 0.447 321 F N 2.121 122.326 119.950 0.425 0.000 2.146 321 F HA -0.205 4.323 4.527 0.003 0.000 0.298 321 F C 2.543 178.480 175.800 0.227 0.000 1.096 321 F CA 1.505 59.744 58.000 0.399 0.000 1.275 321 F CB -0.260 38.963 39.000 0.371 0.000 1.008 321 F HN -0.024 nan 8.300 nan 0.000 0.480 322 Q N 0.721 120.577 119.800 0.093 0.000 2.084 322 Q HA -0.075 4.267 4.340 0.003 0.000 0.202 322 Q C 2.268 178.244 176.000 -0.041 0.000 0.978 322 Q CA 2.012 57.789 55.803 -0.043 0.000 0.844 322 Q CB -0.734 28.042 28.738 0.063 0.000 0.898 322 Q HN 0.450 nan 8.270 nan 0.000 0.426 323 A N 0.107 122.950 122.820 0.038 0.000 1.877 323 A HA -0.163 4.158 4.320 0.003 0.000 0.216 323 A C 1.994 179.596 177.584 0.030 0.000 1.186 323 A CA 1.528 53.587 52.037 0.036 0.000 0.620 323 A CB -0.972 18.064 19.000 0.061 0.000 0.822 323 A HN 0.462 nan 8.150 nan 0.000 0.443 324 L N 0.085 121.351 121.223 0.072 0.000 2.043 324 L HA -0.212 4.130 4.340 0.003 0.000 0.212 324 L C 2.460 179.324 176.870 -0.010 0.000 1.075 324 L CA 2.230 57.119 54.840 0.083 0.000 0.752 324 L CB -1.009 41.181 42.059 0.219 0.000 0.891 324 L HN 0.496 nan 8.230 nan 0.000 0.432 325 C N -0.140 119.039 119.300 -0.202 0.000 2.422 325 C HA -0.098 4.363 4.460 0.003 0.000 0.279 325 C C 2.512 177.470 174.990 -0.053 0.000 1.305 325 C CA 0.809 59.703 59.018 -0.207 0.000 1.757 325 C CB -1.475 26.033 27.740 -0.386 0.000 1.962 325 C HN 0.629 nan 8.230 nan 0.000 0.499 326 N N 1.047 119.722 118.700 -0.042 0.000 2.142 326 N HA -0.006 4.736 4.740 0.003 0.000 0.186 326 N C 1.538 177.053 175.510 0.008 0.000 1.023 326 N CA 1.014 54.057 53.050 -0.012 0.000 0.852 326 N CB -0.476 38.002 38.487 -0.015 0.000 0.998 326 N HN 0.478 nan 8.380 nan 0.000 0.424 327 L N -0.298 120.932 121.223 0.011 0.000 2.478 327 L HA -0.066 4.275 4.340 0.003 0.000 0.223 327 L C 1.906 178.779 176.870 0.004 0.000 1.140 327 L CA 0.293 55.131 54.840 -0.003 0.000 0.842 327 L CB -0.294 41.758 42.059 -0.011 0.000 0.953 327 L HN 0.139 nan 8.230 nan 0.000 0.452 328 Y N 0.920 121.157 120.300 -0.105 0.000 2.181 328 Y HA -0.212 4.340 4.550 0.003 0.000 0.288 328 Y C 2.364 178.189 175.900 -0.125 0.000 1.146 328 Y CA 1.760 59.767 58.100 -0.155 0.000 1.164 328 Y CB -0.303 37.989 38.460 -0.280 0.000 0.982 328 Y HN 0.115 nan 8.280 nan 0.000 0.515 329 G N -0.663 108.197 108.800 0.100 0.000 2.422 329 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 329 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 329 G C 1.778 176.656 174.900 -0.037 0.000 1.146 329 G CA 0.819 45.946 45.100 0.045 0.000 0.769 329 G HN 0.561 nan 8.290 nan 0.000 0.547 330 A N 1.087 123.878 122.820 -0.049 0.000 1.969 330 A HA 0.077 4.398 4.320 0.003 0.000 0.218 330 A C 2.368 179.897 177.584 -0.092 0.000 1.169 330 A CA 1.444 53.444 52.037 -0.062 0.000 0.635 330 A CB -0.350 18.613 19.000 -0.062 0.000 0.810 330 A HN 0.749 nan 8.150 nan 0.000 0.445 331 I N -4.631 115.852 120.570 -0.145 0.000 3.226 331 I HA 0.092 4.264 4.170 0.003 0.000 0.277 331 I C 1.742 177.733 176.117 -0.210 0.000 1.243 331 I CA 1.632 62.830 61.300 -0.171 0.000 1.459 331 I CB -0.199 37.685 38.000 -0.193 0.000 1.093 331 I HN 0.071 nan 8.210 nan 0.000 0.453 332 T N 0.488 114.885 114.554 -0.262 0.000 3.188 332 T HA 0.347 4.698 4.350 0.003 0.000 0.250 332 T C 1.514 176.148 174.700 -0.110 0.000 1.077 332 T CA 0.160 62.115 62.100 -0.243 0.000 0.967 332 T CB -0.492 68.177 68.868 -0.330 0.000 1.006 332 T HN 0.375 nan 8.240 nan 0.000 0.552 333 I N 1.173 121.692 120.570 -0.085 0.000 2.252 333 I HA 0.113 4.285 4.170 0.003 0.000 0.245 333 I C 1.363 177.453 176.117 -0.045 0.000 1.102 333 I CA 0.388 61.658 61.300 -0.050 0.000 1.385 333 I CB -0.162 37.814 38.000 -0.040 0.000 1.064 333 I HN 0.291 nan 8.210 nan 0.000 0.414 334 A N 0.018 122.807 122.820 -0.051 0.000 2.423 334 A HA 0.509 4.830 4.320 0.003 0.000 0.304 334 A C -0.434 177.122 177.584 -0.047 0.000 1.104 334 A CA -0.593 51.417 52.037 -0.045 0.000 0.757 334 A CB 0.907 19.889 19.000 -0.030 0.000 1.313 334 A HN 0.155 nan 8.150 nan 0.000 0.423 335 Q N -0.356 119.412 119.800 -0.053 0.000 2.469 335 Q HA 0.351 4.693 4.340 0.003 0.000 0.279 335 Q C 0.121 176.151 176.000 0.051 0.000 1.097 335 Q CA 0.811 56.606 55.803 -0.014 0.000 0.951 335 Q CB 0.484 29.136 28.738 -0.145 0.000 1.297 335 Q HN 0.926 nan 8.270 nan 0.000 0.465 336 A N 1.848 124.739 122.820 0.118 0.000 2.454 336 A HA 0.740 5.061 4.320 0.003 0.000 0.302 336 A C -1.069 176.560 177.584 0.074 0.000 1.079 336 A CA -0.757 51.317 52.037 0.062 0.000 0.731 336 A CB 1.497 20.462 19.000 -0.058 0.000 1.299 336 A HN 0.683 nan 8.150 nan 0.000 0.413 337 M N 1.691 121.283 119.600 -0.014 0.000 2.393 337 M HA 0.540 5.021 4.480 0.003 0.000 0.316 337 M C -1.234 174.913 176.300 -0.255 0.000 1.087 337 M CA -0.082 55.079 55.300 -0.232 0.000 0.937 337 M CB 1.905 34.336 32.600 -0.282 0.000 1.668 337 M HN 0.563 nan 8.290 nan 0.000 0.438 338 I N 2.437 122.798 120.570 -0.348 0.000 2.436 338 I HA 0.440 4.611 4.170 0.003 0.000 0.289 338 I C -1.324 174.632 176.117 -0.269 0.000 1.010 338 I CA -0.516 60.686 61.300 -0.163 0.000 1.098 338 I CB 1.552 39.525 38.000 -0.044 0.000 1.266 338 I HN 0.494 nan 8.210 nan 0.000 0.434 339 F N 4.564 124.593 119.950 0.131 0.000 2.427 339 F HA 0.471 4.999 4.527 0.003 0.000 0.346 339 F C 0.165 176.093 175.800 0.213 0.000 1.120 339 F CA -0.403 57.678 58.000 0.135 0.000 1.033 339 F CB 1.387 40.458 39.000 0.119 0.000 1.126 339 F HN 0.364 nan 8.300 nan 0.000 0.462 340 C N 1.919 121.433 119.300 0.358 0.000 2.529 340 C HA 0.243 4.704 4.460 0.003 0.000 0.329 340 C C 1.668 176.846 174.990 0.314 0.000 1.194 340 C CA -0.541 58.686 59.018 0.348 0.000 1.779 340 C CB 1.312 29.201 27.740 0.248 0.000 2.322 340 C HN 0.994 nan 8.230 nan 0.000 0.500 341 H N 0.973 120.174 119.070 0.218 0.000 2.428 341 H HA 0.042 4.599 4.556 0.003 0.000 0.296 341 H C 1.030 176.430 175.328 0.120 0.000 1.062 341 H CA 2.047 58.188 56.048 0.154 0.000 1.350 341 H CB 0.256 30.098 29.762 0.134 0.000 1.403 341 H HN 0.796 nan 8.280 nan 0.000 0.533 342 T N -3.159 111.429 114.554 0.056 0.000 2.906 342 T HA 0.353 4.704 4.350 0.003 0.000 0.295 342 T C 0.814 175.536 174.700 0.037 0.000 1.075 342 T CA -0.966 61.120 62.100 -0.023 0.000 1.005 342 T CB 2.092 70.966 68.868 0.010 0.000 1.136 342 T HN 0.215 nan 8.240 nan 0.000 0.498 343 R N 0.500 121.010 120.500 0.016 0.000 2.105 343 R HA -0.047 4.295 4.340 0.003 0.000 0.239 343 R C 2.182 178.511 176.300 0.048 0.000 1.135 343 R CA 1.660 57.778 56.100 0.029 0.000 0.967 343 R CB -0.249 30.060 30.300 0.015 0.000 0.861 343 R HN 0.647 nan 8.270 nan 0.000 0.442 344 K N -0.525 119.905 120.400 0.050 0.000 2.103 344 K HA -0.019 4.302 4.320 0.003 0.000 0.204 344 K C 2.081 178.753 176.600 0.120 0.000 1.052 344 K CA 1.548 57.876 56.287 0.067 0.000 0.945 344 K CB -0.010 32.516 32.500 0.043 0.000 0.722 344 K HN 0.110 nan 8.250 nan 0.000 0.443 345 T N 1.381 116.010 114.554 0.125 0.000 2.684 345 T HA -0.206 4.146 4.350 0.003 0.000 0.267 345 T C 2.049 176.878 174.700 0.216 0.000 1.036 345 T CA 1.546 63.767 62.100 0.202 0.000 1.148 345 T CB -0.371 68.629 68.868 0.220 0.000 0.863 345 T HN 0.328 nan 8.240 nan 0.000 0.436 346 A N 1.412 124.308 122.820 0.128 0.000 1.892 346 A HA -0.155 4.167 4.320 0.003 0.000 0.218 346 A C 2.650 180.253 177.584 0.031 0.000 1.188 346 A CA 2.225 54.296 52.037 0.057 0.000 0.631 346 A CB -1.126 17.896 19.000 0.037 0.000 0.822 346 A HN 0.435 nan 8.150 nan 0.000 0.447 347 S N -1.719 114.015 115.700 0.056 0.000 2.351 347 S HA -0.233 4.238 4.470 0.003 0.000 0.220 347 S C 1.522 176.151 174.600 0.050 0.000 1.035 347 S CA 1.649 59.873 58.200 0.040 0.000 1.031 347 S CB -0.578 62.658 63.200 0.060 0.000 0.928 347 S HN 0.817 nan 8.310 nan 0.000 0.433 348 W N 2.105 123.362 121.300 -0.072 0.000 2.317 348 W HA -0.179 4.482 4.660 0.003 0.000 0.318 348 W C 1.920 178.346 176.519 -0.156 0.000 1.227 348 W CA 1.352 58.637 57.345 -0.100 0.000 1.269 348 W CB -0.727 28.684 29.460 -0.082 0.000 1.155 348 W HN 0.272 nan 8.180 nan 0.000 0.484 349 L N 1.549 122.693 121.223 -0.131 0.000 2.083 349 L HA -0.019 4.322 4.340 0.003 0.000 0.209 349 L C 2.429 179.051 176.870 -0.414 0.000 1.083 349 L CA 2.635 57.156 54.840 -0.532 0.000 0.752 349 L CB -1.420 40.425 42.059 -0.355 0.000 0.899 349 L HN 0.111 nan 8.230 nan 0.000 0.433 350 A N -0.475 122.208 122.820 -0.228 0.000 1.873 350 A HA -0.069 4.253 4.320 0.003 0.000 0.215 350 A C 2.457 179.931 177.584 -0.184 0.000 1.186 350 A CA 1.683 53.628 52.037 -0.154 0.000 0.616 350 A CB -1.193 17.751 19.000 -0.093 0.000 0.823 350 A HN 0.535 nan 8.150 nan 0.000 0.442 351 A N -0.465 122.220 122.820 -0.225 0.000 1.972 351 A HA -0.148 4.173 4.320 0.003 0.000 0.219 351 A C 1.936 179.330 177.584 -0.316 0.000 1.169 351 A CA 1.725 53.629 52.037 -0.222 0.000 0.635 351 A CB -0.376 18.515 19.000 -0.182 0.000 0.810 351 A HN 0.486 nan 8.150 nan 0.000 0.446 352 E N 0.063 119.924 120.200 -0.564 0.000 2.072 352 E HA -0.081 4.271 4.350 0.003 0.000 0.190 352 E C 2.053 178.499 176.600 -0.256 0.000 0.982 352 E CA 0.789 56.784 56.400 -0.676 0.000 0.803 352 E CB -0.443 28.339 29.700 -1.530 0.000 0.755 352 E HN 0.679 nan 8.360 nan 0.000 0.453 353 L N 1.428 122.592 121.223 -0.099 0.000 2.131 353 L HA -0.160 4.182 4.340 0.003 0.000 0.210 353 L C 2.633 179.516 176.870 0.021 0.000 1.092 353 L CA 1.467 56.387 54.840 0.134 0.000 0.759 353 L CB -0.477 41.666 42.059 0.141 0.000 0.903 353 L HN 0.138 nan 8.230 nan 0.000 0.435 354 S N -0.624 115.044 115.700 -0.053 0.000 2.436 354 S HA -0.118 4.354 4.470 0.003 0.000 0.228 354 S C 1.863 176.402 174.600 -0.101 0.000 1.014 354 S CA 0.437 58.599 58.200 -0.063 0.000 0.950 354 S CB -0.136 63.031 63.200 -0.055 0.000 0.784 354 S HN 0.343 nan 8.310 nan 0.000 0.504 355 K N 0.835 121.168 120.400 -0.112 0.000 2.362 355 K HA 0.069 4.391 4.320 0.003 0.000 0.200 355 K C 1.523 178.053 176.600 -0.117 0.000 1.046 355 K CA 0.999 57.223 56.287 -0.106 0.000 0.952 355 K CB 0.001 32.436 32.500 -0.107 0.000 0.753 355 K HN 0.421 nan 8.250 nan 0.000 0.466 356 E N -0.486 119.624 120.200 -0.150 0.000 2.489 356 E HA 0.006 4.358 4.350 0.003 0.000 0.193 356 E C 1.053 177.351 176.600 -0.503 0.000 1.057 356 E CA 0.599 56.832 56.400 -0.278 0.000 0.866 356 E CB 0.806 30.337 29.700 -0.281 0.000 0.916 356 E HN 0.493 nan 8.360 nan 0.000 0.500 357 G N 1.356 109.927 108.800 -0.381 0.000 2.179 357 G HA2 -0.217 3.744 3.960 0.003 0.000 0.220 357 G HA3 -0.217 3.744 3.960 0.003 0.000 0.220 357 G C -0.072 174.647 174.900 -0.301 0.000 0.990 357 G CA -0.113 44.792 45.100 -0.325 0.000 0.646 357 G HN 0.434 nan 8.290 nan 0.000 0.517 358 H N 0.872 119.861 119.070 -0.135 0.000 2.548 358 H HA 0.549 5.107 4.556 0.003 0.000 0.331 358 H C 0.357 175.673 175.328 -0.020 0.000 1.093 358 H CA -0.218 55.761 56.048 -0.115 0.000 1.367 358 H CB 0.775 30.354 29.762 -0.305 0.000 1.455 358 H HN 0.296 nan 8.280 nan 0.000 0.519 359 Q N 2.920 122.821 119.800 0.168 0.000 2.349 359 Q HA 0.341 4.682 4.340 0.003 0.000 0.254 359 Q C -0.526 175.552 176.000 0.131 0.000 0.980 359 Q CA -0.704 55.165 55.803 0.110 0.000 0.924 359 Q CB 1.334 30.124 28.738 0.087 0.000 1.209 359 Q HN 0.474 nan 8.270 nan 0.000 0.445 360 V N -1.198 118.769 119.914 0.089 0.000 3.102 360 V HA 0.986 5.108 4.120 0.003 0.000 0.312 360 V C -1.077 175.028 176.094 0.019 0.000 1.135 360 V CA -1.150 61.190 62.300 0.066 0.000 1.022 360 V CB 1.937 33.797 31.823 0.061 0.000 1.056 360 V HN 0.669 nan 8.190 nan 0.000 0.436 361 A N 2.758 125.567 122.820 -0.018 0.000 2.318 361 A HA 0.821 5.143 4.320 0.003 0.000 0.317 361 A C -0.951 176.578 177.584 -0.091 0.000 1.159 361 A CA -0.605 51.406 52.037 -0.042 0.000 0.799 361 A CB 1.269 20.247 19.000 -0.036 0.000 1.194 361 A HN 1.473 nan 8.150 nan 0.000 0.479 362 L N 2.802 123.984 121.223 -0.068 0.000 2.312 362 L HA 0.782 5.124 4.340 0.003 0.000 0.281 362 L C -0.995 175.833 176.870 -0.071 0.000 1.070 362 L CA -0.472 54.325 54.840 -0.072 0.000 0.805 362 L CB 1.254 43.285 42.059 -0.046 0.000 1.174 362 L HN 0.631 nan 8.230 nan 0.000 0.434 363 L N 5.184 126.359 121.223 -0.081 0.000 2.476 363 L HA 0.802 5.144 4.340 0.003 0.000 0.269 363 L C -0.888 175.965 176.870 -0.028 0.000 0.965 363 L CA 0.354 55.161 54.840 -0.054 0.000 0.845 363 L CB 1.679 43.688 42.059 -0.083 0.000 1.259 363 L HN 0.868 nan 8.230 nan 0.000 0.403 364 S N 1.926 117.623 115.700 -0.005 0.000 2.625 364 S HA 0.630 5.102 4.470 0.003 0.000 0.271 364 S C 0.625 175.234 174.600 0.014 0.000 1.161 364 S CA -0.168 58.039 58.200 0.011 0.000 0.820 364 S CB 0.993 64.200 63.200 0.011 0.000 1.137 364 S HN 0.904 nan 8.310 nan 0.000 0.470 365 G N 0.460 109.272 108.800 0.021 0.000 2.559 365 G HA2 -0.044 3.918 3.960 0.003 0.000 0.216 365 G HA3 -0.044 3.918 3.960 0.003 0.000 0.216 365 G C 0.988 175.888 174.900 -0.001 0.000 1.126 365 G CA 0.770 45.879 45.100 0.016 0.000 0.778 365 G HN 0.942 nan 8.290 nan 0.000 0.543 366 E N -0.563 119.636 120.200 -0.001 0.000 2.481 366 E HA 0.122 4.473 4.350 0.003 0.000 0.195 366 E C 0.977 177.568 176.600 -0.015 0.000 1.047 366 E CA -0.168 56.229 56.400 -0.006 0.000 0.867 366 E CB -0.058 29.641 29.700 -0.001 0.000 0.858 366 E HN 0.342 nan 8.360 nan 0.000 0.513 367 M N 1.255 120.844 119.600 -0.019 0.000 2.288 367 M HA 0.292 4.773 4.480 0.003 0.000 0.334 367 M C 0.177 176.449 176.300 -0.046 0.000 1.150 367 M CA -0.634 54.652 55.300 -0.024 0.000 1.118 367 M CB 1.524 34.114 32.600 -0.017 0.000 1.501 367 M HN 0.003 nan 8.290 nan 0.000 0.462 368 M N 1.274 120.846 119.600 -0.047 0.000 2.252 368 M HA -0.030 4.451 4.480 0.003 0.000 0.333 368 M C 1.372 177.605 176.300 -0.112 0.000 1.111 368 M CA -0.241 55.017 55.300 -0.071 0.000 1.140 368 M CB 0.546 33.117 32.600 -0.048 0.000 1.538 368 M HN 0.748 nan 8.290 nan 0.000 0.448 369 V N 0.377 120.169 119.914 -0.203 0.000 2.392 369 V HA -0.233 3.889 4.120 0.003 0.000 0.249 369 V C 1.504 177.502 176.094 -0.160 0.000 1.059 369 V CA 2.065 64.134 62.300 -0.384 0.000 1.051 369 V CB -0.820 30.555 31.823 -0.746 0.000 0.658 369 V HN 0.921 nan 8.190 nan 0.000 0.455 370 E N 0.620 120.776 120.200 -0.073 0.000 2.118 370 E HA -0.212 4.139 4.350 0.003 0.000 0.195 370 E C 2.330 178.941 176.600 0.018 0.000 0.992 370 E CA 1.968 58.367 56.400 -0.000 0.000 0.804 370 E CB -0.398 29.299 29.700 -0.005 0.000 0.741 370 E HN 0.789 nan 8.360 nan 0.000 0.458 371 Q N -0.043 119.756 119.800 -0.001 0.000 2.096 371 Q HA 0.004 4.346 4.340 0.003 0.000 0.197 371 Q C 2.195 178.213 176.000 0.030 0.000 0.964 371 Q CA 0.845 56.654 55.803 0.010 0.000 0.838 371 Q CB -0.004 28.732 28.738 -0.004 0.000 0.906 371 Q HN 0.149 nan 8.270 nan 0.000 0.444 372 R N 0.481 120.999 120.500 0.029 0.000 2.091 372 R HA -0.142 4.200 4.340 0.003 0.000 0.238 372 R C 2.281 178.671 176.300 0.149 0.000 1.136 372 R CA 1.388 57.537 56.100 0.082 0.000 0.959 372 R CB -0.438 29.916 30.300 0.091 0.000 0.856 372 R HN 0.204 nan 8.270 nan 0.000 0.437 373 A N 1.147 124.091 122.820 0.206 0.000 1.898 373 A HA -0.079 4.243 4.320 0.003 0.000 0.216 373 A C 2.376 180.018 177.584 0.096 0.000 1.181 373 A CA 1.577 53.731 52.037 0.196 0.000 0.620 373 A CB -0.657 18.474 19.000 0.219 0.000 0.819 373 A HN 0.401 nan 8.150 nan 0.000 0.442 374 A N -0.591 122.273 122.820 0.074 0.000 1.902 374 A HA 0.002 4.324 4.320 0.003 0.000 0.217 374 A C 2.236 179.854 177.584 0.055 0.000 1.181 374 A CA 1.860 53.927 52.037 0.051 0.000 0.623 374 A CB -0.838 18.183 19.000 0.036 0.000 0.818 374 A HN 0.371 nan 8.150 nan 0.000 0.443 375 V N -0.553 119.394 119.914 0.056 0.000 2.323 375 V HA -0.191 3.931 4.120 0.003 0.000 0.244 375 V C 2.355 178.500 176.094 0.085 0.000 1.041 375 V CA 1.814 64.146 62.300 0.053 0.000 1.025 375 V CB -0.609 31.226 31.823 0.020 0.000 0.656 375 V HN 0.563 nan 8.190 nan 0.000 0.451 376 I N 0.103 120.725 120.570 0.086 0.000 2.361 376 I HA -0.219 3.953 4.170 0.003 0.000 0.251 376 I C 2.432 178.636 176.117 0.145 0.000 1.133 376 I CA 1.722 63.096 61.300 0.123 0.000 1.413 376 I CB -0.295 37.765 38.000 0.099 0.000 1.073 376 I HN 0.388 nan 8.210 nan 0.000 0.424 377 E N 0.240 120.496 120.200 0.094 0.000 2.072 377 E HA -0.228 4.124 4.350 0.003 0.000 0.191 377 E C 2.388 179.030 176.600 0.070 0.000 0.985 377 E CA 0.868 57.307 56.400 0.065 0.000 0.801 377 E CB -0.038 29.684 29.700 0.038 0.000 0.750 377 E HN 0.462 nan 8.360 nan 0.000 0.452 378 R N -0.439 120.112 120.500 0.084 0.000 2.096 378 R HA -0.140 4.201 4.340 0.003 0.000 0.235 378 R C 2.309 178.683 176.300 0.124 0.000 1.127 378 R CA 1.344 57.494 56.100 0.083 0.000 0.968 378 R CB -0.394 29.954 30.300 0.080 0.000 0.861 378 R HN 0.216 nan 8.270 nan 0.000 0.440 379 F N 1.789 121.739 119.950 -0.000 0.000 2.186 379 F HA -0.123 4.405 4.527 0.003 0.000 0.299 379 F C 2.178 177.976 175.800 -0.003 0.000 1.090 379 F CA 1.380 59.377 58.000 -0.004 0.000 1.307 379 F CB -0.010 38.986 39.000 -0.007 0.000 1.019 379 F HN -0.180 nan 8.300 nan 0.000 0.489 380 R N 0.284 120.783 120.500 -0.002 0.000 2.081 380 R HA -0.151 4.191 4.340 0.003 0.000 0.235 380 R C 1.857 178.091 176.300 -0.110 0.000 1.131 380 R CA 1.734 57.781 56.100 -0.089 0.000 0.960 380 R CB -0.573 29.725 30.300 -0.004 0.000 0.856 380 R HN 0.422 nan 8.270 nan 0.000 0.436 381 E N -0.404 119.760 120.200 -0.060 0.000 2.511 381 E HA 0.006 4.358 4.350 0.003 0.000 0.196 381 E C 0.795 177.352 176.600 -0.072 0.000 1.066 381 E CA 0.364 56.732 56.400 -0.052 0.000 0.871 381 E CB 0.291 29.979 29.700 -0.020 0.000 0.863 381 E HN 0.553 nan 8.360 nan 0.000 0.520 382 G N 2.158 110.884 108.800 -0.122 0.000 2.166 382 G HA2 -0.332 3.629 3.960 0.003 0.000 0.260 382 G HA3 -0.332 3.629 3.960 0.003 0.000 0.260 382 G C 0.993 175.866 174.900 -0.044 0.000 0.986 382 G CA 0.647 45.671 45.100 -0.126 0.000 0.683 382 G HN 0.152 nan 8.290 nan 0.000 0.527 383 K N -0.142 120.254 120.400 -0.007 0.000 2.209 383 K HA -0.028 4.293 4.320 0.003 0.000 0.204 383 K C 0.958 177.590 176.600 0.054 0.000 1.048 383 K CA 1.245 57.545 56.287 0.023 0.000 0.940 383 K CB 0.175 32.694 32.500 0.032 0.000 0.729 383 K HN 0.566 nan 8.250 nan 0.000 0.451 384 E N 0.543 120.799 120.200 0.094 0.000 2.187 384 E HA 0.179 4.531 4.350 0.003 0.000 0.268 384 E C 0.034 176.763 176.600 0.215 0.000 0.896 384 E CA -0.187 56.316 56.400 0.173 0.000 0.766 384 E CB 1.704 31.559 29.700 0.259 0.000 1.142 384 E HN -0.194 nan 8.360 nan 0.000 0.408 385 K N 1.797 122.303 120.400 0.177 0.000 2.242 385 K HA 0.235 4.557 4.320 0.003 0.000 0.200 385 K C -0.282 176.482 176.600 0.274 0.000 1.050 385 K CA 0.386 56.762 56.287 0.149 0.000 0.981 385 K CB 0.723 33.259 32.500 0.061 0.000 0.795 385 K HN 0.265 nan 8.250 nan 0.000 0.477 386 V N 2.186 122.226 119.914 0.209 0.000 2.487 386 V HA 0.277 4.399 4.120 0.003 0.000 0.298 386 V C -1.155 174.909 176.094 -0.050 0.000 1.028 386 V CA -0.923 61.431 62.300 0.090 0.000 0.860 386 V CB 1.701 33.540 31.823 0.028 0.000 0.991 386 V HN 0.049 nan 8.190 nan 0.000 0.427 387 L N 6.420 127.463 121.223 -0.300 0.000 2.305 387 L HA 0.691 5.033 4.340 0.003 0.000 0.284 387 L C -0.554 176.092 176.870 -0.373 0.000 1.013 387 L CA 0.004 54.530 54.840 -0.524 0.000 0.819 387 L CB 1.762 43.117 42.059 -1.173 0.000 1.227 387 L HN 0.443 nan 8.230 nan 0.000 0.417 388 V N 4.656 124.413 119.914 -0.260 0.000 2.370 388 V HA 0.699 4.821 4.120 0.003 0.000 0.283 388 V C 0.150 176.124 176.094 -0.199 0.000 1.023 388 V CA -0.204 61.973 62.300 -0.205 0.000 0.857 388 V CB 1.394 33.141 31.823 -0.127 0.000 0.985 388 V HN 0.895 nan 8.190 nan 0.000 0.443 389 T N 2.875 117.298 114.554 -0.217 0.000 2.843 389 T HA 0.604 4.955 4.350 0.003 0.000 0.302 389 T C -0.028 174.683 174.700 0.019 0.000 1.232 389 T CA 0.154 62.162 62.100 -0.153 0.000 1.009 389 T CB 2.014 70.718 68.868 -0.275 0.000 1.254 389 T HN 0.865 nan 8.240 nan 0.000 0.504 390 T N 0.855 115.471 114.554 0.104 0.000 2.867 390 T HA 0.396 4.748 4.350 0.003 0.000 0.286 390 T C 1.109 176.005 174.700 0.327 0.000 1.022 390 T CA -0.538 61.678 62.100 0.194 0.000 0.933 390 T CB 0.151 69.079 68.868 0.099 0.000 1.280 390 T HN 0.475 nan 8.240 nan 0.000 0.566 391 N N -0.014 118.816 118.700 0.216 0.000 2.573 391 N HA -0.045 4.697 4.740 0.003 0.000 0.187 391 N C 1.717 177.311 175.510 0.141 0.000 1.107 391 N CA 0.204 53.343 53.050 0.148 0.000 0.918 391 N CB -0.728 37.787 38.487 0.048 0.000 0.966 391 N HN 0.444 nan 8.380 nan 0.000 0.448 392 V N -0.322 119.677 119.914 0.143 0.000 2.546 392 V HA -0.235 3.886 4.120 0.003 0.000 0.254 392 V C 1.338 177.522 176.094 0.150 0.000 1.076 392 V CA 1.421 63.795 62.300 0.124 0.000 1.087 392 V CB -0.318 31.565 31.823 0.100 0.000 0.674 392 V HN 0.389 nan 8.190 nan 0.000 0.470 393 C N -0.301 119.144 119.300 0.242 0.000 2.884 393 C HA 0.537 4.998 4.460 0.003 0.000 0.287 393 C C 2.476 177.693 174.990 0.378 0.000 1.310 393 C CA -0.185 59.005 59.018 0.288 0.000 1.725 393 C CB -0.952 26.929 27.740 0.236 0.000 2.060 393 C HN 0.666 nan 8.230 nan 0.000 0.618 394 A N 1.049 123.984 122.820 0.192 0.000 1.930 394 A HA 0.003 4.325 4.320 0.003 0.000 0.217 394 A C 1.158 178.734 177.584 -0.012 0.000 1.175 394 A CA 1.037 53.001 52.037 -0.121 0.000 0.627 394 A CB -0.023 18.842 19.000 -0.225 0.000 0.815 394 A HN 0.665 nan 8.150 nan 0.000 0.443 395 R N -2.281 118.224 120.500 0.010 0.000 2.514 395 R HA 0.476 4.818 4.340 0.003 0.000 0.301 395 R C 1.052 177.396 176.300 0.073 0.000 0.962 395 R CA 0.169 56.260 56.100 -0.017 0.000 0.882 395 R CB 1.189 31.370 30.300 -0.198 0.000 1.143 395 R HN 0.472 nan 8.270 nan 0.000 0.452 396 G N 2.588 111.464 108.800 0.127 0.000 2.412 396 G HA2 -0.284 3.677 3.960 0.003 0.000 0.252 396 G HA3 -0.284 3.677 3.960 0.003 0.000 0.252 396 G C 0.448 175.419 174.900 0.118 0.000 1.038 396 G CA -0.063 45.112 45.100 0.125 0.000 0.628 396 G HN 0.493 nan 8.290 nan 0.000 0.531 397 I N 1.917 122.562 120.570 0.126 0.000 2.741 397 I HA 0.219 4.391 4.170 0.003 0.000 0.288 397 I C 0.130 176.329 176.117 0.136 0.000 1.192 397 I CA 0.261 61.640 61.300 0.131 0.000 1.426 397 I CB 0.582 38.675 38.000 0.154 0.000 1.367 397 I HN 0.245 nan 8.210 nan 0.000 0.563 398 D N 6.804 127.272 120.400 0.113 0.000 2.461 398 D HA 0.470 5.112 4.640 0.003 0.000 0.240 398 D C -1.077 175.273 176.300 0.084 0.000 1.094 398 D CA -0.218 53.840 54.000 0.096 0.000 0.868 398 D CB 0.876 41.721 40.800 0.075 0.000 1.062 398 D HN 0.180 nan 8.370 nan 0.000 0.530 399 V N 4.549 124.516 119.914 0.088 0.000 2.409 399 V HA 0.187 4.309 4.120 0.003 0.000 0.290 399 V C 1.099 177.195 176.094 0.002 0.000 1.017 399 V CA -0.639 61.679 62.300 0.030 0.000 0.841 399 V CB 1.559 33.398 31.823 0.026 0.000 1.003 399 V HN 0.524 nan 8.190 nan 0.000 0.426 400 E N 2.085 122.276 120.200 -0.016 0.000 2.118 400 E HA -0.230 4.122 4.350 0.003 0.000 0.195 400 E C 1.281 177.870 176.600 -0.019 0.000 0.992 400 E CA 1.313 57.713 56.400 -0.001 0.000 0.804 400 E CB 0.187 29.885 29.700 -0.004 0.000 0.741 400 E HN 0.732 nan 8.360 nan 0.000 0.458 401 Q N 0.491 120.249 119.800 -0.069 0.000 2.415 401 Q HA 0.047 4.388 4.340 0.003 0.000 0.206 401 Q C -0.248 175.712 176.000 -0.066 0.000 0.946 401 Q CA -0.121 55.634 55.803 -0.079 0.000 0.951 401 Q CB 0.618 29.279 28.738 -0.128 0.000 1.026 401 Q HN 0.035 nan 8.270 nan 0.000 0.510 402 V N 2.093 121.991 119.914 -0.027 0.000 2.397 402 V HA -0.033 4.088 4.120 0.003 0.000 0.262 402 V C 1.051 177.170 176.094 0.041 0.000 1.047 402 V CA 0.717 63.041 62.300 0.040 0.000 1.003 402 V CB 0.889 32.791 31.823 0.131 0.000 1.037 402 V HN 0.309 nan 8.190 nan 0.000 0.480 403 S N 3.671 119.388 115.700 0.028 0.000 2.526 403 S HA 0.281 4.753 4.470 0.003 0.000 0.220 403 S C 0.110 174.729 174.600 0.031 0.000 1.017 403 S CA -0.224 57.990 58.200 0.023 0.000 0.930 403 S CB 0.651 63.854 63.200 0.004 0.000 0.856 403 S HN 0.390 nan 8.310 nan 0.000 0.497 404 V N 1.528 121.465 119.914 0.037 0.000 2.760 404 V HA 0.616 4.738 4.120 0.003 0.000 0.309 404 V C -0.949 175.186 176.094 0.069 0.000 1.077 404 V CA -0.790 61.536 62.300 0.044 0.000 0.910 404 V CB 1.945 33.774 31.823 0.010 0.000 1.008 404 V HN 0.156 nan 8.190 nan 0.000 0.424 405 V N 5.222 125.192 119.914 0.095 0.000 2.495 405 V HA 0.557 4.678 4.120 0.003 0.000 0.298 405 V C -0.453 175.735 176.094 0.158 0.000 1.031 405 V CA -0.392 61.996 62.300 0.147 0.000 0.871 405 V CB 1.876 33.809 31.823 0.183 0.000 0.988 405 V HN 0.719 nan 8.190 nan 0.000 0.432 406 I N 4.608 125.285 120.570 0.179 0.000 2.362 406 I HA 0.400 4.572 4.170 0.003 0.000 0.289 406 I C -0.096 176.205 176.117 0.307 0.000 0.994 406 I CA -0.408 61.018 61.300 0.210 0.000 1.158 406 I CB 1.536 39.642 38.000 0.177 0.000 1.315 406 I HN 0.508 nan 8.210 nan 0.000 0.451 407 N N 6.461 125.336 118.700 0.292 0.000 2.602 407 N HA 0.080 4.822 4.740 0.003 0.000 0.238 407 N C 0.623 176.313 175.510 0.300 0.000 1.084 407 N CA -0.055 53.186 53.050 0.318 0.000 0.952 407 N CB 0.645 39.291 38.487 0.266 0.000 1.244 407 N HN 0.565 nan 8.380 nan 0.000 0.512 408 F N 1.420 121.503 119.950 0.222 0.000 2.146 408 F HA -0.033 4.496 4.527 0.003 0.000 0.298 408 F C 0.318 176.237 175.800 0.199 0.000 1.096 408 F CA 1.044 59.170 58.000 0.210 0.000 1.275 408 F CB 0.467 39.602 39.000 0.224 0.000 1.008 408 F HN 0.217 nan 8.300 nan 0.000 0.480 409 D N 0.690 121.272 120.400 0.303 0.000 2.248 409 D HA 0.305 4.947 4.640 0.003 0.000 0.246 409 D C -0.354 176.044 176.300 0.163 0.000 1.027 409 D CA -0.376 53.727 54.000 0.172 0.000 0.853 409 D CB 2.047 43.006 40.800 0.266 0.000 1.243 409 D HN -0.024 nan 8.370 nan 0.000 0.462 410 L N 2.355 123.626 121.223 0.080 0.000 2.439 410 L HA 0.232 4.574 4.340 0.003 0.000 0.269 410 L C -1.886 175.045 176.870 0.101 0.000 1.179 410 L CA -1.484 53.410 54.840 0.089 0.000 0.828 410 L CB 0.085 42.147 42.059 0.004 0.000 1.106 410 L HN 0.096 nan 8.230 nan 0.000 0.467 411 P HA 0.157 nan 4.420 nan 0.000 0.276 411 P C -0.803 176.548 177.300 0.086 0.000 1.253 411 P CA -0.097 63.084 63.100 0.134 0.000 0.766 411 P CB 1.103 32.888 31.700 0.142 0.000 0.845 412 V N 0.753 120.730 119.914 0.105 0.000 3.001 412 V HA 0.625 4.746 4.120 0.003 0.000 0.314 412 V C -0.066 176.098 176.094 0.116 0.000 1.099 412 V CA -1.123 61.218 62.300 0.068 0.000 0.989 412 V CB 2.001 33.830 31.823 0.010 0.000 1.040 412 V HN 0.470 nan 8.190 nan 0.000 0.434 413 D N 1.782 122.227 120.400 0.074 0.000 2.469 413 D HA 0.293 4.935 4.640 0.003 0.000 0.278 413 D C 0.907 177.259 176.300 0.088 0.000 1.231 413 D CA -0.294 53.747 54.000 0.068 0.000 1.075 413 D CB 0.479 41.298 40.800 0.030 0.000 1.121 413 D HN 0.579 nan 8.370 nan 0.000 0.571 414 K N -0.813 119.620 120.400 0.055 0.000 2.147 414 K HA -0.093 4.228 4.320 0.003 0.000 0.205 414 K C 0.786 177.415 176.600 0.048 0.000 1.049 414 K CA 1.200 57.518 56.287 0.051 0.000 0.936 414 K CB -0.201 32.310 32.500 0.019 0.000 0.722 414 K HN 0.399 nan 8.250 nan 0.000 0.446 415 D N -0.110 120.311 120.400 0.034 0.000 2.349 415 D HA 0.013 4.654 4.640 0.003 0.000 0.224 415 D C 1.166 177.486 176.300 0.034 0.000 1.029 415 D CA 0.852 54.868 54.000 0.026 0.000 0.879 415 D CB 0.448 41.257 40.800 0.015 0.000 0.906 415 D HN 0.454 nan 8.370 nan 0.000 0.528 416 G N 0.910 109.742 108.800 0.053 0.000 2.179 416 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 416 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 416 G C 0.402 175.343 174.900 0.068 0.000 0.977 416 G CA -0.255 44.881 45.100 0.061 0.000 0.641 416 G HN 0.235 nan 8.290 nan 0.000 0.533 417 N N 1.453 120.176 118.700 0.038 0.000 2.415 417 N HA 0.329 5.071 4.740 0.003 0.000 0.248 417 N C -2.536 172.965 175.510 -0.015 0.000 1.271 417 N CA -0.855 52.201 53.050 0.010 0.000 0.913 417 N CB 0.465 38.950 38.487 -0.003 0.000 1.129 417 N HN 0.076 nan 8.380 nan 0.000 0.444 418 P HA -0.006 nan 4.420 nan 0.000 0.264 418 P C -0.467 176.800 177.300 -0.055 0.000 1.193 418 P CA 0.248 63.304 63.100 -0.073 0.000 0.763 418 P CB 0.367 31.996 31.700 -0.117 0.000 0.810 419 D N 3.263 123.656 120.400 -0.012 0.000 2.499 419 D HA 0.065 4.706 4.640 0.003 0.000 0.225 419 D C 0.774 177.099 176.300 0.041 0.000 1.124 419 D CA -0.202 53.804 54.000 0.010 0.000 0.938 419 D CB -0.242 40.588 40.800 0.051 0.000 1.014 419 D HN 0.091 nan 8.370 nan 0.000 0.517 420 N N 2.512 121.175 118.700 -0.061 0.000 2.094 420 N HA -0.188 4.554 4.740 0.003 0.000 0.191 420 N C 1.133 176.800 175.510 0.261 0.000 1.023 420 N CA 1.202 54.236 53.050 -0.026 0.000 0.857 420 N CB 0.222 38.277 38.487 -0.720 0.000 1.013 420 N HN 0.488 nan 8.380 nan 0.000 0.426 421 E N 0.163 120.454 120.200 0.152 0.000 2.028 421 E HA -0.034 4.317 4.350 0.003 0.000 0.191 421 E C 2.080 178.847 176.600 0.280 0.000 0.988 421 E CA 1.189 57.732 56.400 0.238 0.000 0.799 421 E CB -0.671 29.133 29.700 0.173 0.000 0.755 421 E HN 0.264 nan 8.360 nan 0.000 0.447 422 T N 0.478 115.139 114.554 0.178 0.000 2.699 422 T HA -0.242 4.109 4.350 0.003 0.000 0.268 422 T C 1.555 176.307 174.700 0.086 0.000 1.036 422 T CA 1.584 63.750 62.100 0.111 0.000 1.147 422 T CB -0.603 68.293 68.868 0.047 0.000 0.862 422 T HN 0.230 nan 8.240 nan 0.000 0.446 423 Y N 1.458 121.774 120.300 0.028 0.000 2.081 423 Y HA -0.202 4.350 4.550 0.003 0.000 0.280 423 Y C 2.182 178.041 175.900 -0.068 0.000 1.163 423 Y CA 1.276 59.372 58.100 -0.007 0.000 1.135 423 Y CB -0.640 37.858 38.460 0.063 0.000 0.970 423 Y HN 0.125 nan 8.280 nan 0.000 0.498 424 L N -0.545 120.685 121.223 0.012 0.000 2.056 424 L HA -0.206 4.136 4.340 0.003 0.000 0.207 424 L C 2.446 179.154 176.870 -0.270 0.000 1.078 424 L CA 1.910 56.611 54.840 -0.232 0.000 0.749 424 L CB -0.925 41.052 42.059 -0.137 0.000 0.901 424 L HN 0.314 nan 8.230 nan 0.000 0.433 425 H N -0.397 118.601 119.070 -0.120 0.000 2.357 425 H HA -0.062 4.496 4.556 0.003 0.000 0.301 425 H C 2.413 177.626 175.328 -0.191 0.000 1.082 425 H CA 1.631 57.610 56.048 -0.116 0.000 1.342 425 H CB 0.074 29.790 29.762 -0.077 0.000 1.389 425 H HN 0.344 nan 8.280 nan 0.000 0.511 426 R N 0.618 120.996 120.500 -0.203 0.000 2.080 426 R HA -0.130 4.212 4.340 0.003 0.000 0.236 426 R C 2.611 178.783 176.300 -0.214 0.000 1.137 426 R CA 1.855 57.707 56.100 -0.414 0.000 0.943 426 R CB -0.404 29.509 30.300 -0.646 0.000 0.846 426 R HN 0.396 nan 8.270 nan 0.000 0.431 427 I N -2.630 117.741 120.570 -0.333 0.000 2.830 427 I HA 0.047 4.219 4.170 0.003 0.000 0.263 427 I C 1.832 177.870 176.117 -0.133 0.000 1.230 427 I CA 1.519 62.665 61.300 -0.257 0.000 1.480 427 I CB -0.408 37.321 38.000 -0.452 0.000 1.095 427 I HN 0.019 nan 8.210 nan 0.000 0.455 428 G N 0.983 109.706 108.800 -0.129 0.000 2.848 428 G HA2 -0.072 3.889 3.960 0.003 0.000 0.208 428 G HA3 -0.072 3.889 3.960 0.003 0.000 0.208 428 G C 1.426 176.342 174.900 0.028 0.000 1.152 428 G CA -0.136 44.928 45.100 -0.060 0.000 0.789 428 G HN 0.198 nan 8.290 nan 0.000 0.531 429 R N -0.019 120.526 120.500 0.075 0.000 2.152 429 R HA 0.052 4.394 4.340 0.003 0.000 0.232 429 R C 1.510 177.877 176.300 0.112 0.000 1.117 429 R CA 0.372 56.557 56.100 0.142 0.000 0.981 429 R CB -0.980 29.471 30.300 0.251 0.000 0.870 429 R HN 0.329 nan 8.270 nan 0.000 0.451 430 T N -2.255 112.346 114.554 0.077 0.000 2.922 430 T HA 0.473 4.825 4.350 0.003 0.000 0.281 430 T C 0.412 175.132 174.700 0.033 0.000 1.005 430 T CA -0.125 62.010 62.100 0.059 0.000 0.982 430 T CB 1.034 69.936 68.868 0.056 0.000 1.158 430 T HN 0.395 nan 8.240 nan 0.000 0.566 431 G N 2.745 111.562 108.800 0.030 0.000 2.390 431 G HA2 -0.212 3.749 3.960 0.003 0.000 0.299 431 G HA3 -0.212 3.749 3.960 0.003 0.000 0.299 431 G C 0.094 175.011 174.900 0.027 0.000 1.002 431 G CA 0.105 45.217 45.100 0.020 0.000 0.979 431 G HN 0.670 nan 8.290 nan 0.000 0.513 432 R N -0.724 119.810 120.500 0.058 0.000 2.442 432 R HA 0.271 4.612 4.340 0.003 0.000 0.291 432 R C 0.795 177.187 176.300 0.154 0.000 1.069 432 R CA -1.090 55.068 56.100 0.095 0.000 1.022 432 R CB -0.106 30.261 30.300 0.111 0.000 0.976 432 R HN 0.577 nan 8.270 nan 0.000 0.443 433 F N 1.616 121.559 119.950 -0.011 0.000 2.738 433 F HA -0.305 4.223 4.527 0.003 0.000 0.232 433 F C 1.188 176.982 175.800 -0.010 0.000 1.025 433 F CA 1.779 59.765 58.000 -0.022 0.000 0.895 433 F CB -0.892 38.082 39.000 -0.043 0.000 0.839 433 F HN 0.984 nan 8.300 nan 0.000 0.850 434 G N 0.843 109.624 108.800 -0.032 0.000 2.176 434 G HA2 -0.324 3.637 3.960 0.003 0.000 0.253 434 G HA3 -0.324 3.637 3.960 0.003 0.000 0.253 434 G C 0.545 175.464 174.900 0.031 0.000 0.979 434 G CA 0.180 45.277 45.100 -0.005 0.000 0.641 434 G HN 0.609 nan 8.290 nan 0.000 0.530 435 K N 0.606 121.034 120.400 0.047 0.000 2.126 435 K HA 0.485 4.806 4.320 0.003 0.000 0.257 435 K C 1.026 177.637 176.600 0.018 0.000 1.007 435 K CA -0.514 55.795 56.287 0.037 0.000 0.928 435 K CB 0.677 33.204 32.500 0.045 0.000 1.013 435 K HN 0.562 nan 8.250 nan 0.000 0.473 436 R N -0.314 120.196 120.500 0.017 0.000 2.531 436 R HA 0.537 4.879 4.340 0.003 0.000 0.273 436 R C 0.082 176.393 176.300 0.019 0.000 1.070 436 R CA -0.794 55.314 56.100 0.013 0.000 1.112 436 R CB 0.770 31.079 30.300 0.016 0.000 1.049 436 R HN 0.655 nan 8.270 nan 0.000 0.508 437 G N 0.879 109.691 108.800 0.019 0.000 2.725 437 G HA2 0.565 4.527 3.960 0.003 0.000 0.288 437 G HA3 0.565 4.527 3.960 0.003 0.000 0.288 437 G C -1.876 173.051 174.900 0.044 0.000 1.399 437 G CA -1.105 44.012 45.100 0.029 0.000 0.859 437 G HN 0.511 nan 8.290 nan 0.000 0.479 438 L N 0.032 121.292 121.223 0.062 0.000 2.408 438 L HA 0.843 5.185 4.340 0.003 0.000 0.268 438 L C -0.325 176.608 176.870 0.105 0.000 0.986 438 L CA -0.891 54.014 54.840 0.109 0.000 0.820 438 L CB 2.036 44.165 42.059 0.117 0.000 1.303 438 L HN 0.814 nan 8.230 nan 0.000 0.411 439 A N 4.491 127.389 122.820 0.131 0.000 2.356 439 A HA 0.789 5.110 4.320 0.003 0.000 0.310 439 A C -1.523 176.189 177.584 0.213 0.000 1.075 439 A CA -0.483 51.627 52.037 0.121 0.000 0.746 439 A CB 1.812 20.829 19.000 0.028 0.000 1.221 439 A HN 0.411 nan 8.150 nan 0.000 0.443 440 V N 3.725 123.761 119.914 0.203 0.000 2.444 440 V HA 0.333 4.455 4.120 0.003 0.000 0.294 440 V C -0.593 175.636 176.094 0.225 0.000 1.022 440 V CA -1.036 61.404 62.300 0.233 0.000 0.850 440 V CB 1.632 33.550 31.823 0.159 0.000 0.992 440 V HN 0.875 nan 8.190 nan 0.000 0.426 441 N N 5.311 124.167 118.700 0.260 0.000 2.455 441 N HA 0.456 5.198 4.740 0.003 0.000 0.280 441 N C -0.650 174.973 175.510 0.189 0.000 1.055 441 N CA -0.484 52.709 53.050 0.238 0.000 0.961 441 N CB 1.700 40.342 38.487 0.258 0.000 1.121 441 N HN 0.478 nan 8.380 nan 0.000 0.476 442 M N 2.318 121.985 119.600 0.112 0.000 2.063 442 M HA 0.272 4.753 4.480 0.003 0.000 0.348 442 M C -0.400 175.898 176.300 -0.003 0.000 1.180 442 M CA -0.734 54.585 55.300 0.032 0.000 1.059 442 M CB 0.488 33.027 32.600 -0.101 0.000 1.544 442 M HN 0.017 nan 8.290 nan 0.000 0.447 443 V N 4.624 124.562 119.914 0.039 0.000 2.383 443 V HA 0.218 4.339 4.120 0.003 0.000 0.275 443 V C 0.738 176.829 176.094 -0.006 0.000 1.036 443 V CA -0.432 61.869 62.300 0.003 0.000 0.889 443 V CB 1.203 33.036 31.823 0.018 0.000 0.985 443 V HN 0.813 nan 8.190 nan 0.000 0.459 444 D N 2.024 122.405 120.400 -0.031 0.000 2.469 444 D HA 0.154 4.796 4.640 0.003 0.000 0.213 444 D C 0.397 176.695 176.300 -0.003 0.000 1.135 444 D CA 0.438 54.422 54.000 -0.026 0.000 0.834 444 D CB 0.868 41.634 40.800 -0.058 0.000 1.009 444 D HN 0.634 nan 8.370 nan 0.000 0.507 445 S N -1.569 114.131 115.700 0.000 0.000 2.656 445 S HA 0.283 4.754 4.470 0.003 0.000 0.265 445 S C 0.235 174.839 174.600 0.006 0.000 1.132 445 S CA -0.862 57.346 58.200 0.013 0.000 0.819 445 S CB 1.459 64.679 63.200 0.033 0.000 1.119 445 S HN -0.141 nan 8.310 nan 0.000 0.476 446 K N 0.016 120.427 120.400 0.018 0.000 2.025 446 K HA -0.098 4.223 4.320 0.003 0.000 0.207 446 K C 2.010 178.615 176.600 0.009 0.000 1.049 446 K CA 1.811 58.103 56.287 0.007 0.000 0.933 446 K CB -0.607 31.902 32.500 0.015 0.000 0.714 446 K HN 0.729 nan 8.250 nan 0.000 0.438 447 H N 0.889 119.932 119.070 -0.045 0.000 2.319 447 H HA -0.152 4.406 4.556 0.003 0.000 0.297 447 H C 2.189 177.479 175.328 -0.064 0.000 1.097 447 H CA 2.238 58.255 56.048 -0.052 0.000 1.285 447 H CB -0.302 29.430 29.762 -0.050 0.000 1.368 447 H HN 0.099 nan 8.280 nan 0.000 0.495 448 S N -0.999 114.602 115.700 -0.164 0.000 2.368 448 S HA -0.195 4.277 4.470 0.003 0.000 0.225 448 S C 2.244 176.719 174.600 -0.209 0.000 1.030 448 S CA 1.449 59.523 58.200 -0.210 0.000 0.999 448 S CB -0.396 62.755 63.200 -0.081 0.000 0.844 448 S HN 0.502 nan 8.310 nan 0.000 0.459 449 M N 2.548 122.053 119.600 -0.159 0.000 2.149 449 M HA -0.075 4.407 4.480 0.003 0.000 0.261 449 M C 1.683 177.866 176.300 -0.196 0.000 1.064 449 M CA 2.040 57.231 55.300 -0.181 0.000 1.102 449 M CB -1.063 31.459 32.600 -0.129 0.000 1.369 449 M HN 0.490 nan 8.290 nan 0.000 0.408 450 N N 0.209 118.797 118.700 -0.187 0.000 2.069 450 N HA -0.163 4.578 4.740 0.003 0.000 0.191 450 N C 1.447 176.830 175.510 -0.212 0.000 1.031 450 N CA 2.104 55.048 53.050 -0.176 0.000 0.852 450 N CB -0.237 38.160 38.487 -0.149 0.000 1.018 450 N HN 0.386 nan 8.380 nan 0.000 0.423 451 I N 0.484 120.878 120.570 -0.293 0.000 2.118 451 I HA -0.226 3.946 4.170 0.003 0.000 0.241 451 I C 2.267 178.253 176.117 -0.218 0.000 1.070 451 I CA 0.919 62.063 61.300 -0.260 0.000 1.327 451 I CB -1.501 36.325 38.000 -0.291 0.000 1.034 451 I HN 0.297 nan 8.210 nan 0.000 0.405 452 L N 1.025 122.111 121.223 -0.230 0.000 2.083 452 L HA -0.178 4.164 4.340 0.003 0.000 0.209 452 L C 1.973 178.706 176.870 -0.228 0.000 1.083 452 L CA 1.887 56.579 54.840 -0.246 0.000 0.752 452 L CB -0.818 41.076 42.059 -0.275 0.000 0.899 452 L HN 0.206 nan 8.230 nan 0.000 0.433 453 N N -1.222 117.356 118.700 -0.203 0.000 2.216 453 N HA -0.088 4.654 4.740 0.003 0.000 0.183 453 N C 1.795 177.234 175.510 -0.117 0.000 1.017 453 N CA 0.789 53.747 53.050 -0.154 0.000 0.861 453 N CB 0.014 38.419 38.487 -0.138 0.000 0.986 453 N HN 0.273 nan 8.380 nan 0.000 0.428 454 R N 0.527 120.953 120.500 -0.124 0.000 2.080 454 R HA -0.093 4.248 4.340 0.003 0.000 0.236 454 R C 1.758 178.003 176.300 -0.092 0.000 1.137 454 R CA 0.990 57.030 56.100 -0.101 0.000 0.943 454 R CB -0.551 29.683 30.300 -0.109 0.000 0.846 454 R HN 0.233 nan 8.270 nan 0.000 0.431 455 I N 1.606 122.094 120.570 -0.137 0.000 2.113 455 I HA -0.347 3.824 4.170 0.003 0.000 0.242 455 I C 2.694 178.834 176.117 0.040 0.000 1.064 455 I CA 1.676 62.908 61.300 -0.114 0.000 1.320 455 I CB -1.391 36.388 38.000 -0.368 0.000 1.028 455 I HN 0.342 nan 8.210 nan 0.000 0.406 456 Q N 0.837 120.616 119.800 -0.034 0.000 2.167 456 Q HA -0.195 4.146 4.340 0.003 0.000 0.202 456 Q C 1.958 177.984 176.000 0.043 0.000 0.970 456 Q CA 1.438 57.257 55.803 0.026 0.000 0.855 456 Q CB 0.067 28.784 28.738 -0.035 0.000 0.911 456 Q HN 0.566 nan 8.270 nan 0.000 0.438 457 E N -0.490 119.710 120.200 -0.000 0.000 2.046 457 E HA -0.215 4.137 4.350 0.003 0.000 0.190 457 E C 1.865 178.448 176.600 -0.028 0.000 0.982 457 E CA 1.127 57.518 56.400 -0.016 0.000 0.800 457 E CB -0.184 29.497 29.700 -0.033 0.000 0.756 457 E HN 0.527 nan 8.360 nan 0.000 0.449 458 H N -0.395 118.578 119.070 -0.163 0.000 2.353 458 H HA -0.161 4.397 4.556 0.003 0.000 0.298 458 H C 1.384 176.491 175.328 -0.369 0.000 1.103 458 H CA 1.841 57.698 56.048 -0.320 0.000 1.293 458 H CB -0.016 29.447 29.762 -0.499 0.000 1.372 458 H HN 0.081 nan 8.280 nan 0.000 0.501 459 F N -0.625 119.349 119.950 0.039 0.000 2.698 459 F HA 0.125 4.653 4.527 0.003 0.000 0.295 459 F C 1.085 176.860 175.800 -0.041 0.000 1.124 459 F CA 0.652 58.652 58.000 -0.001 0.000 1.426 459 F CB -0.114 38.938 39.000 0.086 0.000 1.120 459 F HN 0.174 nan 8.300 nan 0.000 0.583 460 N N 1.314 120.073 118.700 0.099 0.000 2.756 460 N HA -0.265 4.476 4.740 0.003 0.000 0.248 460 N C -0.406 175.140 175.510 0.060 0.000 1.062 460 N CA 0.452 53.527 53.050 0.041 0.000 0.696 460 N CB -0.898 37.587 38.487 -0.004 0.000 0.946 460 N HN 0.423 nan 8.380 nan 0.000 0.548 461 K N 1.085 121.537 120.400 0.086 0.000 2.541 461 K HA 0.249 4.571 4.320 0.003 0.000 0.250 461 K C -0.770 175.856 176.600 0.043 0.000 0.950 461 K CA -0.752 55.571 56.287 0.060 0.000 0.805 461 K CB 0.810 33.353 32.500 0.071 0.000 1.166 461 K HN 0.091 nan 8.250 nan 0.000 0.430 462 K N 4.161 124.573 120.400 0.020 0.000 2.368 462 K HA 0.206 4.528 4.320 0.003 0.000 0.282 462 K C -0.159 176.450 176.600 0.014 0.000 1.035 462 K CA 0.037 56.337 56.287 0.020 0.000 0.973 462 K CB 0.631 33.139 32.500 0.014 0.000 0.957 462 K HN 0.462 nan 8.250 nan 0.000 0.474 463 I N 3.737 124.340 120.570 0.055 0.000 2.312 463 I HA 0.066 4.238 4.170 0.003 0.000 0.290 463 I C 0.357 176.561 176.117 0.145 0.000 1.008 463 I CA -0.683 60.668 61.300 0.085 0.000 1.226 463 I CB 1.004 39.102 38.000 0.164 0.000 1.371 463 I HN 0.385 nan 8.210 nan 0.000 0.468 464 E N 6.261 126.440 120.200 -0.035 0.000 2.360 464 E HA 0.144 4.496 4.350 0.003 0.000 0.269 464 E C 0.002 176.560 176.600 -0.070 0.000 1.022 464 E CA -0.234 56.155 56.400 -0.018 0.000 0.887 464 E CB 0.948 30.613 29.700 -0.058 0.000 0.990 464 E HN 0.440 nan 8.360 nan 0.000 0.426 465 R N 2.195 122.520 120.500 -0.291 0.000 2.643 465 R HA 0.264 4.605 4.340 0.003 0.000 0.270 465 R C -0.584 175.574 176.300 -0.237 0.000 1.061 465 R CA -0.261 55.414 56.100 -0.708 0.000 1.107 465 R CB 0.352 30.276 30.300 -0.626 0.000 0.999 465 R HN 0.333 nan 8.270 nan 0.000 0.460 466 L N 2.454 123.524 121.223 -0.254 0.000 2.434 466 L HA 0.475 4.817 4.340 0.003 0.000 0.260 466 L C -1.441 175.346 176.870 -0.137 0.000 0.983 466 L CA -0.416 54.331 54.840 -0.154 0.000 0.820 466 L CB 2.147 44.078 42.059 -0.214 0.000 1.361 466 L HN 0.792 nan 8.230 nan 0.000 0.410 467 D N 0.000 120.336 120.400 -0.107 0.000 6.856 467 D HA 0.000 4.642 4.640 0.003 0.000 0.175 467 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 467 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 467 D HN 0.000 nan 8.370 nan 0.000 0.683