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 3lc4_1_B DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGXXX XGNESRIQRE AHFLLEALRK TQGQPFDPTF LIGCAPCNVI DATA SEQUENCE ADILFRKHFD YNDEKFLRLM YLFNENFHLL STPWLQLYNN FPSFLHYLPG DATA SEQUENCE SHRKVIKNVA EVKEYVSERV KEHHQSLDPN CPRDLTDCLL VEMEKEKHSA DATA SEQUENCE ERLYTMDGIT VTVADLFFAG TETTSTTLRY GLLILMKYPE IEEKLHEEID DATA SEQUENCE RVIGPSRIPA IKDRQEMPYM DAVVHEIQRF ITLVPSNLPH EATRDTIFRG DATA SEQUENCE YLIPKGTVVV PTLDSVLYDN QEFPDPEKFK PEHFLNENGK FKYSDYFKPF DATA SEQUENCE STGKRVCAGE GLARMELFLL LCAILQHFNL KPLVDPKDID LSPIHIGFGC DATA SEQUENCE IPPRYKLCVI PRS 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.726 176.600 0.210 0.000 0.988 31 K CA 0.000 56.379 56.287 0.153 0.000 0.838 31 K CB 0.000 32.617 32.500 0.196 0.000 1.064 32 L N 2.686 123.973 121.223 0.106 0.000 2.439 32 L HA 0.589 4.930 4.340 0.001 0.000 0.259 32 L C -1.888 174.841 176.870 -0.235 0.000 1.129 32 L CA -1.735 53.105 54.840 0.001 0.000 0.803 32 L CB -0.318 41.700 42.059 -0.069 0.000 1.161 32 L HN 0.370 nan 8.230 nan 0.000 0.462 33 P HA 0.174 nan 4.420 nan 0.000 0.269 33 P C -2.604 174.356 177.300 -0.566 0.000 1.215 33 P CA -1.024 61.351 63.100 -1.209 0.000 0.780 33 P CB -0.243 30.979 31.700 -0.798 0.000 0.898 34 P HA 0.303 nan 4.420 nan 0.000 0.273 34 P C 0.219 177.319 177.300 -0.333 0.000 1.258 34 P CA 0.454 63.457 63.100 -0.161 0.000 0.802 34 P CB 0.058 31.815 31.700 0.096 0.000 1.040 35 G N -1.870 106.602 108.800 -0.546 0.000 2.328 35 G HA2 0.380 4.341 3.960 0.001 0.000 0.299 35 G HA3 0.380 4.341 3.960 0.001 0.000 0.299 35 G C -3.361 171.182 174.900 -0.596 0.000 1.435 35 G CA -0.797 43.711 45.100 -0.987 0.000 0.865 35 G HN 0.296 nan 8.290 nan 0.000 0.601 36 P HA 0.444 nan 4.420 nan 0.000 0.278 36 P C -0.491 176.856 177.300 0.077 0.000 1.238 36 P CA -0.512 62.605 63.100 0.029 0.000 0.794 36 P CB 0.573 32.325 31.700 0.087 0.000 0.955 37 F N 4.309 124.289 119.950 0.051 0.000 2.557 37 F HA 0.148 4.675 4.527 0.001 0.000 0.384 37 F C -1.736 174.075 175.800 0.018 0.000 1.057 37 F CA -1.298 56.716 58.000 0.023 0.000 1.169 37 F CB -0.019 38.993 39.000 0.019 0.000 1.070 37 F HN 0.231 nan 8.300 nan 0.000 0.554 38 P HA 0.181 nan 4.420 nan 0.000 0.279 38 P C -0.979 176.316 177.300 -0.009 0.000 1.239 38 P CA -0.295 62.722 63.100 -0.138 0.000 0.789 38 P CB 0.969 32.432 31.700 -0.395 0.000 0.933 39 L N 5.294 126.569 121.223 0.087 0.000 2.421 39 L HA 0.447 4.787 4.340 0.001 0.000 0.263 39 L C -1.995 174.908 176.870 0.056 0.000 1.122 39 L CA -1.808 53.105 54.840 0.122 0.000 0.804 39 L CB -0.329 41.830 42.059 0.167 0.000 1.150 39 L HN 0.271 nan 8.230 nan 0.000 0.457 40 P HA 0.153 nan 4.420 nan 0.000 0.264 40 P C 0.642 177.966 177.300 0.040 0.000 1.193 40 P CA 0.225 63.347 63.100 0.036 0.000 0.763 40 P CB 0.360 32.087 31.700 0.045 0.000 0.810 41 I N 1.367 121.960 120.570 0.039 0.000 4.270 41 I HA -0.408 3.763 4.170 0.001 0.000 0.084 41 I C 0.986 177.163 176.117 0.100 0.000 0.554 41 I CA 2.313 63.646 61.300 0.055 0.000 1.128 41 I CB -1.997 36.013 38.000 0.016 0.000 1.004 41 I HN 0.347 nan 8.210 nan 0.000 0.177 42 I N -0.922 119.700 120.570 0.088 0.000 3.228 42 I HA 0.653 4.824 4.170 0.001 0.000 0.279 42 I C 1.935 178.157 176.117 0.175 0.000 1.221 42 I CA 0.555 61.956 61.300 0.168 0.000 1.458 42 I CB -0.378 37.627 38.000 0.009 0.000 1.105 42 I HN 1.158 nan 8.210 nan 0.000 0.445 43 G N 2.677 111.541 108.800 0.106 0.000 2.574 43 G HA2 -0.399 3.562 3.960 0.001 0.000 0.301 43 G HA3 -0.399 3.562 3.960 0.001 0.000 0.301 43 G C 0.291 175.266 174.900 0.126 0.000 1.166 43 G CA 0.775 45.928 45.100 0.087 0.000 0.971 43 G HN 0.545 nan 8.290 nan 0.000 0.542 44 N N 0.775 119.557 118.700 0.136 0.000 2.279 44 N HA 0.372 5.113 4.740 0.001 0.000 0.226 44 N C 1.713 177.297 175.510 0.123 0.000 1.126 44 N CA 0.258 53.392 53.050 0.141 0.000 0.846 44 N CB 0.376 38.941 38.487 0.130 0.000 1.050 44 N HN 0.465 nan 8.380 nan 0.000 0.502 45 L N -0.279 121.000 121.223 0.093 0.000 2.191 45 L HA 0.014 4.355 4.340 0.001 0.000 0.212 45 L C 1.115 177.942 176.870 -0.072 0.000 1.103 45 L CA 1.650 56.490 54.840 0.001 0.000 0.769 45 L CB -0.378 41.659 42.059 -0.036 0.000 0.908 45 L HN 0.116 nan 8.230 nan 0.000 0.438 46 F N -0.104 119.862 119.950 0.027 0.000 2.333 46 F HA -0.131 4.396 4.527 0.001 0.000 0.300 46 F C 2.140 177.951 175.800 0.017 0.000 1.083 46 F CA 1.026 59.035 58.000 0.016 0.000 1.395 46 F CB -0.277 38.735 39.000 0.020 0.000 1.056 46 F HN 0.294 nan 8.300 nan 0.000 0.529 47 Q N -0.310 119.601 119.800 0.185 0.000 2.322 47 Q HA 0.140 4.481 4.340 0.001 0.000 0.203 47 Q C -0.442 175.593 176.000 0.058 0.000 0.923 47 Q CA 0.398 56.276 55.803 0.124 0.000 0.949 47 Q CB 0.192 29.004 28.738 0.124 0.000 1.039 47 Q HN 0.175 nan 8.270 nan 0.000 0.496 48 L N 0.566 121.803 121.223 0.023 0.000 2.410 48 L HA 0.368 4.709 4.340 0.001 0.000 0.270 48 L C -0.324 176.509 176.870 -0.063 0.000 0.983 48 L CA -0.713 54.098 54.840 -0.047 0.000 0.822 48 L CB 2.257 44.279 42.059 -0.062 0.000 1.285 48 L HN -0.035 nan 8.230 nan 0.000 0.409 49 E N 3.273 123.422 120.200 -0.084 0.000 2.063 49 E HA 0.197 4.548 4.350 0.001 0.000 0.265 49 E C 0.536 177.082 176.600 -0.089 0.000 0.919 49 E CA -0.528 55.830 56.400 -0.070 0.000 0.756 49 E CB 0.914 30.580 29.700 -0.055 0.000 1.120 49 E HN 0.464 nan 8.360 nan 0.000 0.414 50 L N 3.770 124.945 121.223 -0.079 0.000 2.013 50 L HA -0.256 4.085 4.340 0.001 0.000 0.212 50 L C 2.086 178.922 176.870 -0.057 0.000 1.073 50 L CA 1.651 56.446 54.840 -0.075 0.000 0.753 50 L CB -1.104 40.916 42.059 -0.066 0.000 0.890 50 L HN 0.561 nan 8.230 nan 0.000 0.432 51 K N -0.140 120.239 120.400 -0.035 0.000 2.107 51 K HA -0.194 4.126 4.320 0.001 0.000 0.211 51 K C 0.931 177.510 176.600 -0.035 0.000 1.049 51 K CA 1.186 57.464 56.287 -0.015 0.000 0.927 51 K CB -0.238 32.260 32.500 -0.003 0.000 0.714 51 K HN 0.246 nan 8.250 nan 0.000 0.452 52 N N 0.212 118.873 118.700 -0.065 0.000 2.725 52 N HA 0.068 4.809 4.740 0.001 0.000 0.248 52 N C 0.565 175.986 175.510 -0.149 0.000 1.402 52 N CA -0.104 52.892 53.050 -0.089 0.000 0.766 52 N CB 0.330 38.776 38.487 -0.068 0.000 1.223 52 N HN -0.183 nan 8.380 nan 0.000 0.515 53 I N 1.740 122.188 120.570 -0.203 0.000 2.099 53 I HA -0.089 4.082 4.170 0.001 0.000 0.239 53 I C -0.650 175.175 176.117 -0.486 0.000 1.066 53 I CA 0.963 62.023 61.300 -0.400 0.000 1.324 53 I CB -2.116 35.614 38.000 -0.449 0.000 1.037 53 I HN 0.303 nan 8.210 nan 0.000 0.401 54 P HA -0.234 nan 4.420 nan 0.000 0.217 54 P C 1.870 179.167 177.300 -0.005 0.000 1.162 54 P CA 1.845 64.923 63.100 -0.038 0.000 0.901 54 P CB -0.163 31.523 31.700 -0.023 0.000 0.793 55 K N -0.499 119.867 120.400 -0.058 0.000 2.089 55 K HA -0.171 4.150 4.320 0.001 0.000 0.210 55 K C 2.157 178.738 176.600 -0.033 0.000 1.048 55 K CA 2.063 58.331 56.287 -0.031 0.000 0.926 55 K CB -0.476 31.996 32.500 -0.047 0.000 0.714 55 K HN 0.067 nan 8.250 nan 0.000 0.448 56 S N 0.434 116.074 115.700 -0.099 0.000 2.348 56 S HA -0.120 4.351 4.470 0.001 0.000 0.221 56 S C 1.699 176.310 174.600 0.017 0.000 1.033 56 S CA 1.258 59.405 58.200 -0.088 0.000 1.010 56 S CB -0.394 62.703 63.200 -0.172 0.000 0.891 56 S HN 0.205 nan 8.310 nan 0.000 0.442 57 F N 2.318 122.285 119.950 0.028 0.000 2.063 57 F HA -0.188 4.339 4.527 0.001 0.000 0.298 57 F C 2.868 178.547 175.800 -0.202 0.000 1.109 57 F CA 1.208 59.265 58.000 0.094 0.000 1.212 57 F CB -1.877 37.228 39.000 0.176 0.000 0.973 57 F HN 0.161 nan 8.300 nan 0.000 0.480 58 T N 0.057 114.618 114.554 0.012 0.000 2.685 58 T HA -0.265 4.086 4.350 0.001 0.000 0.268 58 T C 2.288 176.891 174.700 -0.162 0.000 1.034 58 T CA 1.669 63.660 62.100 -0.181 0.000 1.149 58 T CB -0.261 68.677 68.868 0.116 0.000 0.860 58 T HN 0.099 nan 8.240 nan 0.000 0.449 59 R N 0.464 120.914 120.500 -0.084 0.000 2.075 59 R HA -0.005 4.335 4.340 0.001 0.000 0.232 59 R C 2.248 178.464 176.300 -0.141 0.000 1.126 59 R CA 0.980 57.032 56.100 -0.081 0.000 0.963 59 R CB -0.624 29.649 30.300 -0.045 0.000 0.858 59 R HN 0.293 nan 8.270 nan 0.000 0.435 60 L N 0.856 121.959 121.223 -0.201 0.000 2.083 60 L HA -0.079 4.262 4.340 0.001 0.000 0.209 60 L C 2.580 179.152 176.870 -0.495 0.000 1.083 60 L CA 1.854 56.477 54.840 -0.361 0.000 0.752 60 L CB -1.625 40.008 42.059 -0.711 0.000 0.899 60 L HN 0.184 nan 8.230 nan 0.000 0.433 61 A N -1.000 121.528 122.820 -0.487 0.000 1.948 61 A HA -0.288 4.033 4.320 0.001 0.000 0.220 61 A C 2.237 179.759 177.584 -0.104 0.000 1.177 61 A CA 1.714 53.609 52.037 -0.236 0.000 0.636 61 A CB -0.455 18.349 19.000 -0.326 0.000 0.815 61 A HN 0.407 nan 8.150 nan 0.000 0.449 62 Q N -1.245 118.478 119.800 -0.129 0.000 2.226 62 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 62 Q C 2.196 178.087 176.000 -0.180 0.000 0.975 62 Q CA 1.757 57.499 55.803 -0.101 0.000 0.866 62 Q CB -0.137 28.548 28.738 -0.088 0.000 0.915 62 Q HN 0.698 nan 8.270 nan 0.000 0.440 63 R N -1.673 118.638 120.500 -0.315 0.000 2.128 63 R HA 0.070 4.411 4.340 0.001 0.000 0.211 63 R C 0.274 176.113 176.300 -0.768 0.000 1.067 63 R CA 0.831 56.534 56.100 -0.661 0.000 1.010 63 R CB 0.371 30.078 30.300 -0.989 0.000 0.922 63 R HN 0.202 nan 8.270 nan 0.000 0.457 64 F N -0.787 119.092 119.950 -0.119 0.000 2.838 64 F HA 0.433 4.961 4.527 0.001 0.000 0.329 64 F C 0.931 176.744 175.800 0.022 0.000 1.116 64 F CA 0.077 58.046 58.000 -0.052 0.000 1.155 64 F CB 1.109 40.060 39.000 -0.082 0.000 1.106 64 F HN 0.220 nan 8.300 nan 0.000 0.538 65 G N 1.701 110.587 108.800 0.144 0.000 2.539 65 G HA2 -0.295 3.665 3.960 0.001 0.000 0.256 65 G HA3 -0.295 3.665 3.960 0.001 0.000 0.256 65 G C -1.903 173.153 174.900 0.261 0.000 1.233 65 G CA -0.103 45.100 45.100 0.172 0.000 0.936 65 G HN 0.121 nan 8.290 nan 0.000 0.571 66 P HA 0.163 nan 4.420 nan 0.000 0.213 66 P C 0.807 178.250 177.300 0.239 0.000 1.170 66 P CA 1.565 64.820 63.100 0.259 0.000 0.889 66 P CB -0.006 31.826 31.700 0.221 0.000 0.782 67 V N 1.403 121.438 119.914 0.201 0.000 2.370 67 V HA 0.403 4.524 4.120 0.001 0.000 0.279 67 V C -0.186 175.921 176.094 0.021 0.000 1.029 67 V CA -0.499 61.807 62.300 0.011 0.000 0.870 67 V CB 0.165 32.048 31.823 0.102 0.000 0.984 67 V HN 0.025 nan 8.190 nan 0.000 0.451 68 F N 1.427 121.238 119.950 -0.231 0.000 2.629 68 F HA 0.848 5.376 4.527 0.001 0.000 0.316 68 F C -0.222 175.350 175.800 -0.379 0.000 1.081 68 F CA -0.853 56.967 58.000 -0.300 0.000 0.954 68 F CB 1.625 40.482 39.000 -0.239 0.000 1.337 68 F HN 0.245 nan 8.300 nan 0.000 0.474 69 T N 3.499 117.923 114.554 -0.217 0.000 2.795 69 T HA 0.637 4.988 4.350 0.001 0.000 0.282 69 T C -1.269 173.301 174.700 -0.217 0.000 0.980 69 T CA -0.362 61.544 62.100 -0.324 0.000 1.012 69 T CB 1.333 70.001 68.868 -0.335 0.000 0.936 69 T HN 0.500 nan 8.240 nan 0.000 0.457 70 L N 3.316 124.364 121.223 -0.292 0.000 2.386 70 L HA 0.520 4.861 4.340 0.001 0.000 0.271 70 L C -1.452 175.227 176.870 -0.319 0.000 0.993 70 L CA -1.051 53.700 54.840 -0.149 0.000 0.819 70 L CB 1.467 43.532 42.059 0.011 0.000 1.294 70 L HN 0.650 nan 8.230 nan 0.000 0.414 71 Y N 3.291 123.538 120.300 -0.088 0.000 2.331 71 Y HA 0.585 5.136 4.550 0.001 0.000 0.338 71 Y C 0.008 175.862 175.900 -0.077 0.000 0.976 71 Y CA -0.699 57.342 58.100 -0.098 0.000 1.137 71 Y CB 1.914 40.310 38.460 -0.106 0.000 1.172 71 Y HN 0.270 nan 8.280 nan 0.000 0.478 72 V N 5.009 124.918 119.914 -0.008 0.000 2.357 72 V HA 0.812 4.933 4.120 0.001 0.000 0.281 72 V C 0.189 176.091 176.094 -0.320 0.000 1.015 72 V CA 0.439 62.690 62.300 -0.082 0.000 0.827 72 V CB 0.242 32.025 31.823 -0.066 0.000 1.018 72 V HN 1.062 nan 8.190 nan 0.000 0.432 73 G N 5.459 114.014 108.800 -0.408 0.000 2.539 73 G HA2 -0.279 3.682 3.960 0.001 0.000 0.256 73 G HA3 -0.279 3.682 3.960 0.001 0.000 0.256 73 G C 1.021 175.806 174.900 -0.193 0.000 1.233 73 G CA 0.695 45.401 45.100 -0.657 0.000 0.936 73 G HN 1.981 nan 8.290 nan 0.000 0.571 74 S N -0.661 114.953 115.700 -0.144 0.000 2.428 74 S HA 0.094 4.565 4.470 0.001 0.000 0.230 74 S C 1.207 175.798 174.600 -0.016 0.000 1.014 74 S CA 1.912 60.096 58.200 -0.026 0.000 0.957 74 S CB 0.027 63.223 63.200 -0.006 0.000 0.784 74 S HN 1.036 nan 8.310 nan 0.000 0.499 75 Q N 2.839 122.575 119.800 -0.106 0.000 2.286 75 Q HA 0.236 4.576 4.340 0.001 0.000 0.267 75 Q C -0.197 175.722 176.000 -0.135 0.000 1.028 75 Q CA 0.056 55.789 55.803 -0.116 0.000 0.901 75 Q CB 0.450 29.094 28.738 -0.157 0.000 1.183 75 Q HN 0.484 nan 8.270 nan 0.000 0.392 76 R N 5.441 125.829 120.500 -0.186 0.000 2.221 76 R HA 0.453 4.794 4.340 0.001 0.000 0.327 76 R C -0.651 175.410 176.300 -0.399 0.000 1.033 76 R CA -0.228 55.606 56.100 -0.443 0.000 0.887 76 R CB 0.340 30.349 30.300 -0.486 0.000 1.057 76 R HN 0.849 nan 8.270 nan 0.000 0.455 77 M N 2.151 121.487 119.600 -0.441 0.000 2.662 77 M HA 0.528 5.008 4.480 0.001 0.000 0.310 77 M C -1.383 174.624 176.300 -0.489 0.000 1.204 77 M CA -1.138 53.922 55.300 -0.399 0.000 0.891 77 M CB 2.293 34.709 32.600 -0.307 0.000 1.732 77 M HN 0.126 nan 8.290 nan 0.000 0.467 78 V N 2.137 121.730 119.914 -0.535 0.000 2.513 78 V HA 0.671 4.792 4.120 0.001 0.000 0.299 78 V C -0.339 175.285 176.094 -0.783 0.000 1.035 78 V CA -0.725 61.186 62.300 -0.648 0.000 0.889 78 V CB 1.717 33.166 31.823 -0.623 0.000 0.988 78 V HN 0.769 nan 8.190 nan 0.000 0.440 79 V N 5.021 124.318 119.914 -1.029 0.000 2.628 79 V HA 0.603 4.724 4.120 0.001 0.000 0.306 79 V C -0.361 175.198 176.094 -0.892 0.000 1.045 79 V CA -0.593 61.008 62.300 -1.164 0.000 0.905 79 V CB 1.811 32.516 31.823 -1.865 0.000 0.997 79 V HN 0.840 nan 8.190 nan 0.000 0.436 80 M N 4.083 123.319 119.600 -0.607 0.000 2.190 80 M HA 0.467 4.948 4.480 0.001 0.000 0.312 80 M C -0.715 175.509 176.300 -0.127 0.000 0.990 80 M CA -0.074 55.023 55.300 -0.339 0.000 0.927 80 M CB 1.252 33.642 32.600 -0.350 0.000 1.571 80 M HN 0.665 nan 8.290 nan 0.000 0.427 81 H N 1.991 121.015 119.070 -0.077 0.000 2.708 81 H HA 0.682 5.239 4.556 0.001 0.000 0.320 81 H C -0.390 174.983 175.328 0.074 0.000 0.991 81 H CA 0.119 56.185 56.048 0.029 0.000 1.243 81 H CB 1.150 31.005 29.762 0.154 0.000 1.446 81 H HN 0.873 nan 8.280 nan 0.000 0.502 82 G N 3.573 112.286 108.800 -0.147 0.000 2.770 82 G HA2 -0.275 3.686 3.960 0.001 0.000 0.686 82 G HA3 -0.275 3.686 3.960 0.001 0.000 0.686 82 G C -0.018 174.902 174.900 0.032 0.000 1.180 82 G CA -0.078 45.015 45.100 -0.012 0.000 0.767 82 G HN 0.659 nan 8.290 nan 0.000 0.646 83 Y N 1.429 121.689 120.300 -0.067 0.000 2.062 83 Y HA -0.309 4.242 4.550 0.001 0.000 0.273 83 Y C 2.795 178.620 175.900 -0.125 0.000 1.206 83 Y CA 3.217 61.202 58.100 -0.192 0.000 1.125 83 Y CB -0.133 38.021 38.460 -0.509 0.000 0.951 83 Y HN 0.733 nan 8.280 nan 0.000 0.501 84 K N -0.456 119.889 120.400 -0.091 0.000 2.032 84 K HA -0.211 4.110 4.320 0.001 0.000 0.209 84 K C 2.263 178.804 176.600 -0.098 0.000 1.048 84 K CA 1.396 57.599 56.287 -0.140 0.000 0.927 84 K CB -0.471 32.050 32.500 0.035 0.000 0.712 84 K HN 0.463 nan 8.250 nan 0.000 0.441 85 A N 0.201 123.025 122.820 0.006 0.000 1.929 85 A HA -0.065 4.256 4.320 0.001 0.000 0.216 85 A C 2.158 179.775 177.584 0.056 0.000 1.176 85 A CA 1.212 53.318 52.037 0.115 0.000 0.628 85 A CB -0.285 18.799 19.000 0.139 0.000 0.816 85 A HN 0.146 nan 8.150 nan 0.000 0.444 86 V N 0.433 120.303 119.914 -0.073 0.000 2.379 86 V HA -0.210 3.911 4.120 0.001 0.000 0.245 86 V C 2.499 178.523 176.094 -0.117 0.000 1.044 86 V CA 2.180 64.407 62.300 -0.121 0.000 1.036 86 V CB -0.656 31.082 31.823 -0.141 0.000 0.664 86 V HN 0.691 nan 8.190 nan 0.000 0.453 87 K N 0.588 120.851 120.400 -0.229 0.000 2.057 87 K HA -0.260 4.061 4.320 0.001 0.000 0.206 87 K C 2.222 178.783 176.600 -0.065 0.000 1.050 87 K CA 2.027 58.174 56.287 -0.233 0.000 0.935 87 K CB -0.152 32.022 32.500 -0.543 0.000 0.715 87 K HN 0.581 nan 8.250 nan 0.000 0.439 88 E N 0.191 120.386 120.200 -0.008 0.000 2.070 88 E HA -0.244 4.107 4.350 0.001 0.000 0.197 88 E C 1.796 178.635 176.600 0.398 0.000 1.004 88 E CA 1.416 57.908 56.400 0.153 0.000 0.805 88 E CB -0.223 29.557 29.700 0.133 0.000 0.744 88 E HN 0.435 nan 8.360 nan 0.000 0.451 89 A N 0.659 123.730 122.820 0.419 0.000 1.865 89 A HA -0.168 4.153 4.320 0.001 0.000 0.217 89 A C 2.112 179.900 177.584 0.340 0.000 1.191 89 A CA 1.364 53.664 52.037 0.438 0.000 0.623 89 A CB -0.572 18.442 19.000 0.023 0.000 0.826 89 A HN 0.344 nan 8.150 nan 0.000 0.444 90 L N -1.637 119.657 121.223 0.119 0.000 2.179 90 L HA 0.083 4.423 4.340 0.001 0.000 0.208 90 L C 2.016 178.949 176.870 0.105 0.000 1.096 90 L CA 1.241 56.120 54.840 0.064 0.000 0.779 90 L CB -0.684 41.356 42.059 -0.031 0.000 0.922 90 L HN 0.276 nan 8.230 nan 0.000 0.443 91 L N -1.517 119.758 121.223 0.087 0.000 2.515 91 L HA 0.101 4.442 4.340 0.001 0.000 0.223 91 L C 1.658 178.542 176.870 0.023 0.000 1.079 91 L CA 0.923 55.794 54.840 0.052 0.000 0.857 91 L CB -0.294 41.776 42.059 0.020 0.000 1.050 91 L HN 0.138 nan 8.230 nan 0.000 0.476 92 D N -1.718 118.708 120.400 0.044 0.000 2.324 92 D HA 0.013 4.654 4.640 0.001 0.000 0.212 92 D C 0.374 176.467 176.300 -0.345 0.000 0.984 92 D CA 0.835 54.754 54.000 -0.135 0.000 0.885 92 D CB 0.259 40.966 40.800 -0.155 0.000 0.996 92 D HN 0.278 nan 8.370 nan 0.000 0.505 93 Y N 0.852 121.086 120.300 -0.111 0.000 2.685 93 Y HA 0.293 4.844 4.550 0.001 0.000 0.339 93 Y C 1.445 177.248 175.900 -0.162 0.000 0.961 93 Y CA -0.612 57.316 58.100 -0.287 0.000 1.330 93 Y CB 0.441 38.413 38.460 -0.815 0.000 1.269 93 Y HN -0.294 nan 8.280 nan 0.000 0.566 94 K N 0.249 120.683 120.400 0.057 0.000 1.988 94 K HA -0.231 4.090 4.320 0.001 0.000 0.221 94 K C 1.051 177.711 176.600 0.099 0.000 1.053 94 K CA 2.138 58.490 56.287 0.107 0.000 0.959 94 K CB -0.061 32.488 32.500 0.082 0.000 0.728 94 K HN 0.399 nan 8.250 nan 0.000 0.447 95 D N 0.415 120.841 120.400 0.043 0.000 2.219 95 D HA -0.106 4.535 4.640 0.001 0.000 0.205 95 D C 1.809 178.133 176.300 0.040 0.000 0.970 95 D CA 1.095 55.125 54.000 0.051 0.000 0.851 95 D CB 0.014 40.832 40.800 0.030 0.000 0.943 95 D HN 0.239 nan 8.370 nan 0.000 0.488 96 E N -0.425 119.760 120.200 -0.025 0.000 2.158 96 E HA -0.029 4.322 4.350 0.001 0.000 0.191 96 E C 0.551 177.233 176.600 0.136 0.000 0.982 96 E CA 0.499 56.868 56.400 -0.052 0.000 0.823 96 E CB -0.013 29.554 29.700 -0.222 0.000 0.766 96 E HN 0.193 nan 8.360 nan 0.000 0.468 97 F N 0.006 120.023 119.950 0.111 0.000 2.963 97 F HA 0.346 4.874 4.527 0.001 0.000 0.321 97 F C 1.137 176.998 175.800 0.103 0.000 1.234 97 F CA -0.703 57.347 58.000 0.083 0.000 1.296 97 F CB 0.003 39.041 39.000 0.062 0.000 0.981 97 F HN -0.151 nan 8.300 nan 0.000 0.507 98 S N -0.324 115.464 115.700 0.148 0.000 2.446 98 S HA 0.084 4.555 4.470 0.001 0.000 0.225 98 S C 1.704 176.104 174.600 -0.333 0.000 1.016 98 S CA 0.470 58.628 58.200 -0.070 0.000 0.943 98 S CB -0.138 63.058 63.200 -0.006 0.000 0.786 98 S HN 0.496 nan 8.310 nan 0.000 0.508 99 G N 1.171 109.849 108.800 -0.204 0.000 2.712 99 G HA2 0.353 4.314 3.960 0.001 0.000 0.258 99 G HA3 0.353 4.314 3.960 0.001 0.000 0.258 99 G C -0.228 174.441 174.900 -0.385 0.000 1.241 99 G CA -0.296 44.643 45.100 -0.268 0.000 0.923 99 G HN 0.283 nan 8.290 nan 0.000 0.548 100 R N -0.514 119.800 120.500 -0.311 0.000 2.483 100 R HA 0.511 4.852 4.340 0.001 0.000 0.303 100 R C 0.439 176.658 176.300 -0.136 0.000 0.987 100 R CA -0.075 55.855 56.100 -0.284 0.000 0.881 100 R CB 0.760 30.872 30.300 -0.314 0.000 1.177 100 R HN 0.793 nan 8.270 nan 0.000 0.451 101 G N 2.311 111.048 108.800 -0.104 0.000 2.559 101 G HA2 0.001 3.962 3.960 0.001 0.000 0.235 101 G HA3 0.001 3.962 3.960 0.001 0.000 0.235 101 G C -0.552 174.362 174.900 0.022 0.000 1.266 101 G CA -0.236 44.834 45.100 -0.049 0.000 0.847 101 G HN 0.708 nan 8.290 nan 0.000 0.583 102 D N -0.493 119.924 120.400 0.029 0.000 2.372 102 D HA 0.294 4.935 4.640 0.001 0.000 0.243 102 D C -0.364 176.012 176.300 0.128 0.000 1.121 102 D CA -0.252 53.799 54.000 0.084 0.000 0.898 102 D CB 0.936 41.762 40.800 0.043 0.000 1.202 102 D HN -0.031 nan 8.370 nan 0.000 0.428 103 L N 5.715 127.066 121.223 0.214 0.000 2.454 103 L HA 0.323 4.664 4.340 0.001 0.000 0.258 103 L C -1.735 175.242 176.870 0.179 0.000 1.025 103 L CA -1.807 53.181 54.840 0.247 0.000 0.901 103 L CB 1.509 43.854 42.059 0.477 0.000 1.210 103 L HN 0.349 nan 8.230 nan 0.000 0.457 104 P HA -0.182 nan 4.420 nan 0.000 0.218 104 P C 1.487 178.908 177.300 0.202 0.000 1.146 104 P CA 1.384 64.548 63.100 0.107 0.000 0.813 104 P CB 0.452 32.068 31.700 -0.140 0.000 0.778 105 A N -1.729 121.171 122.820 0.133 0.000 2.024 105 A HA -0.142 4.179 4.320 0.001 0.000 0.220 105 A C 1.319 178.476 177.584 -0.711 0.000 1.164 105 A CA 1.362 53.255 52.037 -0.239 0.000 0.643 105 A CB -1.421 17.328 19.000 -0.419 0.000 0.806 105 A HN 0.177 nan 8.150 nan 0.000 0.451 106 F N -0.548 119.187 119.950 -0.358 0.000 2.772 106 F HA 0.190 4.718 4.527 0.001 0.000 0.302 106 F C 1.588 177.200 175.800 -0.314 0.000 1.136 106 F CA -0.109 57.559 58.000 -0.553 0.000 1.322 106 F CB -0.353 37.929 39.000 -1.196 0.000 0.967 106 F HN 0.508 nan 8.300 nan 0.000 0.513 107 H N -0.668 118.438 119.070 0.060 0.000 2.390 107 H HA -0.188 4.369 4.556 0.001 0.000 0.298 107 H C 2.118 177.513 175.328 0.113 0.000 1.106 107 H CA 1.356 57.455 56.048 0.084 0.000 1.297 107 H CB -0.931 28.868 29.762 0.062 0.000 1.375 107 H HN 0.176 nan 8.280 nan 0.000 0.509 108 A N 0.642 123.491 122.820 0.047 0.000 2.084 108 A HA -0.255 4.065 4.320 0.001 0.000 0.221 108 A C 1.896 179.639 177.584 0.265 0.000 1.161 108 A CA 1.936 54.088 52.037 0.193 0.000 0.653 108 A CB -0.760 18.305 19.000 0.107 0.000 0.802 108 A HN 0.791 nan 8.150 nan 0.000 0.457 109 H N -2.635 116.493 119.070 0.097 0.000 2.874 109 H HA 0.153 4.710 4.556 0.001 0.000 0.264 109 H C 0.612 176.061 175.328 0.203 0.000 1.007 109 H CA -0.320 55.823 56.048 0.160 0.000 1.207 109 H CB 0.350 30.181 29.762 0.115 0.000 1.487 109 H HN 0.400 nan 8.280 nan 0.000 0.505 110 R N 1.761 122.429 120.500 0.279 0.000 2.640 110 R HA -0.095 4.246 4.340 0.001 0.000 0.270 110 R C -0.035 176.382 176.300 0.195 0.000 1.024 110 R CA 0.477 56.728 56.100 0.252 0.000 1.085 110 R CB -0.035 30.385 30.300 0.200 0.000 0.963 110 R HN 0.169 nan 8.270 nan 0.000 0.426 111 D N 1.020 121.525 120.400 0.176 0.000 2.931 111 D HA -0.250 4.391 4.640 0.001 0.000 0.228 111 D C -0.554 175.819 176.300 0.122 0.000 1.180 111 D CA 1.637 55.714 54.000 0.127 0.000 0.784 111 D CB -0.597 40.258 40.800 0.091 0.000 1.093 111 D HN 0.653 nan 8.370 nan 0.000 0.421 112 R N -1.632 118.956 120.500 0.146 0.000 3.018 112 R HA 0.716 5.057 4.340 0.001 0.000 0.243 112 R C 1.416 177.804 176.300 0.148 0.000 1.315 112 R CA -0.769 55.398 56.100 0.113 0.000 1.039 112 R CB 0.261 30.605 30.300 0.075 0.000 1.315 112 R HN -0.018 nan 8.270 nan 0.000 0.492 113 G N 0.517 109.381 108.800 0.105 0.000 2.629 113 G HA2 -0.349 3.612 3.960 0.001 0.000 0.313 113 G HA3 -0.349 3.612 3.960 0.001 0.000 0.313 113 G C 0.462 175.455 174.900 0.156 0.000 1.217 113 G CA 0.879 46.052 45.100 0.122 0.000 0.994 113 G HN 0.591 nan 8.290 nan 0.000 0.549 114 I N -0.955 119.721 120.570 0.178 0.000 3.626 114 I HA 0.252 4.423 4.170 0.001 0.000 0.256 114 I C 2.532 178.717 176.117 0.113 0.000 1.105 114 I CA 0.234 61.666 61.300 0.219 0.000 1.656 114 I CB -0.603 37.470 38.000 0.121 0.000 1.672 114 I HN 0.394 nan 8.210 nan 0.000 0.421 115 I N 1.523 122.044 120.570 -0.082 0.000 2.145 115 I HA -0.301 3.870 4.170 0.001 0.000 0.244 115 I C 1.384 177.123 176.117 -0.631 0.000 1.075 115 I CA 2.191 63.208 61.300 -0.472 0.000 1.332 115 I CB -0.325 37.184 38.000 -0.817 0.000 1.033 115 I HN 0.182 nan 8.210 nan 0.000 0.410 116 F N -0.145 119.826 119.950 0.035 0.000 2.684 116 F HA 0.263 4.791 4.527 0.001 0.000 0.298 116 F C 0.643 176.467 175.800 0.040 0.000 1.120 116 F CA -0.451 57.568 58.000 0.032 0.000 1.332 116 F CB -0.433 38.628 39.000 0.101 0.000 0.986 116 F HN -0.055 nan 8.300 nan 0.000 0.524 117 N N 1.687 120.449 118.700 0.104 0.000 2.521 117 N HA 0.016 4.756 4.740 0.001 0.000 0.236 117 N C 0.385 175.861 175.510 -0.057 0.000 1.067 117 N CA 0.223 53.340 53.050 0.112 0.000 0.939 117 N CB 0.160 38.807 38.487 0.266 0.000 1.201 117 N HN 0.025 nan 8.380 nan 0.000 0.511 118 N N 1.635 120.319 118.700 -0.027 0.000 2.268 118 N HA 0.152 4.893 4.740 0.001 0.000 0.204 118 N C 0.428 175.936 175.510 -0.004 0.000 1.124 118 N CA -0.277 52.720 53.050 -0.088 0.000 0.838 118 N CB 0.258 38.704 38.487 -0.067 0.000 0.994 118 N HN 0.522 nan 8.380 nan 0.000 0.489 119 G N -0.026 108.814 108.800 0.067 0.000 2.557 119 G HA2 0.279 4.239 3.960 0.001 0.000 0.292 119 G HA3 0.279 4.239 3.960 0.001 0.000 0.292 119 G C -1.618 173.357 174.900 0.126 0.000 1.237 119 G CA -0.925 44.226 45.100 0.085 0.000 0.978 119 G HN 0.072 nan 8.290 nan 0.000 0.498 120 P HA 0.011 nan 4.420 nan 0.000 0.233 120 P C 1.855 179.201 177.300 0.076 0.000 1.167 120 P CA 1.321 64.475 63.100 0.091 0.000 0.770 120 P CB 0.116 31.848 31.700 0.054 0.000 0.837 121 T N -5.391 109.204 114.554 0.067 0.000 3.035 121 T HA -0.146 4.205 4.350 0.001 0.000 0.268 121 T C 1.587 176.305 174.700 0.030 0.000 1.109 121 T CA 0.038 62.142 62.100 0.007 0.000 1.119 121 T CB -1.108 67.749 68.868 -0.019 0.000 0.900 121 T HN 0.092 nan 8.240 nan 0.000 0.503 122 W N 2.792 124.066 121.300 -0.044 0.000 2.332 122 W HA -0.137 4.524 4.660 0.001 0.000 0.321 122 W C 2.352 178.850 176.519 -0.035 0.000 1.219 122 W CA 1.707 59.030 57.345 -0.038 0.000 1.277 122 W CB -0.456 28.986 29.460 -0.031 0.000 1.161 122 W HN 0.248 nan 8.180 nan 0.000 0.476 123 K N 0.151 120.367 120.400 -0.307 0.000 2.059 123 K HA -0.284 4.037 4.320 0.001 0.000 0.212 123 K C 1.520 177.829 176.600 -0.484 0.000 1.050 123 K CA 2.698 58.612 56.287 -0.622 0.000 0.927 123 K CB -0.547 31.846 32.500 -0.178 0.000 0.714 123 K HN 0.289 nan 8.250 nan 0.000 0.447 124 D N 0.157 120.398 120.400 -0.266 0.000 2.137 124 D HA -0.045 4.596 4.640 0.001 0.000 0.202 124 D C 1.893 178.102 176.300 -0.151 0.000 0.970 124 D CA 1.160 55.059 54.000 -0.168 0.000 0.837 124 D CB -0.024 40.712 40.800 -0.106 0.000 0.981 124 D HN 0.217 nan 8.370 nan 0.000 0.475 125 I N 0.850 121.287 120.570 -0.222 0.000 2.163 125 I HA -0.291 3.880 4.170 0.001 0.000 0.243 125 I C 2.589 178.646 176.117 -0.099 0.000 1.085 125 I CA 1.082 62.288 61.300 -0.158 0.000 1.347 125 I CB -0.290 37.610 38.000 -0.167 0.000 1.044 125 I HN 0.013 nan 8.210 nan 0.000 0.408 126 R N 1.515 121.843 120.500 -0.286 0.000 2.088 126 R HA -0.236 4.105 4.340 0.001 0.000 0.232 126 R C 2.540 178.733 176.300 -0.178 0.000 1.136 126 R CA 1.979 57.909 56.100 -0.283 0.000 0.926 126 R CB -0.461 29.501 30.300 -0.564 0.000 0.837 126 R HN 0.215 nan 8.270 nan 0.000 0.429 127 R N -0.575 119.799 120.500 -0.211 0.000 2.117 127 R HA -0.211 4.130 4.340 0.001 0.000 0.243 127 R C 2.203 178.507 176.300 0.006 0.000 1.143 127 R CA 1.981 58.019 56.100 -0.104 0.000 0.968 127 R CB -0.470 29.776 30.300 -0.091 0.000 0.863 127 R HN 0.331 nan 8.270 nan 0.000 0.444 128 F N 1.104 121.016 119.950 -0.063 0.000 2.060 128 F HA -0.125 4.403 4.527 0.001 0.000 0.295 128 F C 2.338 178.140 175.800 0.004 0.000 1.120 128 F CA 1.983 59.986 58.000 0.005 0.000 1.205 128 F CB -0.531 38.522 39.000 0.088 0.000 0.986 128 F HN -0.029 nan 8.300 nan 0.000 0.470 129 S N 0.825 116.532 115.700 0.012 0.000 2.392 129 S HA -0.224 4.247 4.470 0.001 0.000 0.232 129 S C 1.877 176.382 174.600 -0.159 0.000 1.041 129 S CA 1.494 59.642 58.200 -0.087 0.000 1.026 129 S CB -0.748 62.447 63.200 -0.008 0.000 0.845 129 S HN 0.305 nan 8.310 nan 0.000 0.465 130 L N 1.654 122.802 121.223 -0.124 0.000 2.156 130 L HA 0.022 4.363 4.340 0.001 0.000 0.208 130 L C 2.347 179.146 176.870 -0.119 0.000 1.095 130 L CA 1.643 56.420 54.840 -0.105 0.000 0.770 130 L CB -1.688 40.321 42.059 -0.084 0.000 0.914 130 L HN 0.238 nan 8.230 nan 0.000 0.439 131 T N -1.079 113.377 114.554 -0.164 0.000 2.708 131 T HA -0.160 4.191 4.350 0.001 0.000 0.266 131 T C 1.730 176.316 174.700 -0.190 0.000 1.037 131 T CA 1.968 63.967 62.100 -0.169 0.000 1.146 131 T CB -0.282 68.473 68.868 -0.189 0.000 0.865 131 T HN 0.372 nan 8.240 nan 0.000 0.435 132 T N 2.873 117.234 114.554 -0.321 0.000 2.708 132 T HA -0.001 4.349 4.350 0.001 0.000 0.266 132 T C 1.958 176.649 174.700 -0.015 0.000 1.037 132 T CA 0.607 62.587 62.100 -0.200 0.000 1.146 132 T CB -0.398 68.258 68.868 -0.353 0.000 0.865 132 T HN 0.067 nan 8.240 nan 0.000 0.435 133 L N 1.366 122.537 121.223 -0.088 0.000 2.013 133 L HA -0.132 4.209 4.340 0.001 0.000 0.212 133 L C 2.706 179.591 176.870 0.025 0.000 1.073 133 L CA 1.775 56.592 54.840 -0.039 0.000 0.753 133 L CB -1.111 40.910 42.059 -0.064 0.000 0.890 133 L HN 0.281 nan 8.230 nan 0.000 0.432 134 R N 0.112 120.607 120.500 -0.009 0.000 2.083 134 R HA -0.187 4.154 4.340 0.001 0.000 0.237 134 R C 1.792 178.103 176.300 0.018 0.000 1.137 134 R CA 1.744 57.842 56.100 -0.004 0.000 0.951 134 R CB -0.178 30.104 30.300 -0.029 0.000 0.851 134 R HN 0.389 nan 8.270 nan 0.000 0.434 135 N N -0.151 118.562 118.700 0.022 0.000 2.519 135 N HA -0.147 4.594 4.740 0.001 0.000 0.186 135 N C 0.509 175.991 175.510 -0.048 0.000 1.062 135 N CA 0.889 53.935 53.050 -0.008 0.000 0.910 135 N CB -0.124 38.349 38.487 -0.024 0.000 0.958 135 N HN 0.327 nan 8.380 nan 0.000 0.445 136 Y N -0.271 120.000 120.300 -0.048 0.000 2.468 136 Y HA 0.340 4.891 4.550 0.001 0.000 0.268 136 Y C 1.718 177.612 175.900 -0.010 0.000 1.177 136 Y CA -0.540 57.545 58.100 -0.026 0.000 1.265 136 Y CB -0.071 38.373 38.460 -0.028 0.000 1.103 136 Y HN -0.136 nan 8.280 nan 0.000 0.522 143 N N 1.106 119.851 118.700 0.076 0.000 2.058 143 N HA -0.016 4.725 4.740 0.001 0.000 0.191 143 N C 1.857 177.427 175.510 0.099 0.000 1.037 143 N CA 1.718 54.824 53.050 0.092 0.000 0.848 143 N CB -0.229 38.304 38.487 0.078 0.000 1.021 143 N HN 0.588 nan 8.380 nan 0.000 0.422 144 E N 0.218 120.470 120.200 0.087 0.000 2.068 144 E HA -0.224 4.127 4.350 0.001 0.000 0.207 144 E C 1.666 178.331 176.600 0.108 0.000 1.032 144 E CA 1.947 58.406 56.400 0.097 0.000 0.839 144 E CB -0.046 29.702 29.700 0.080 0.000 0.758 144 E HN 0.279 nan 8.360 nan 0.000 0.457 145 S N 0.329 116.086 115.700 0.095 0.000 2.353 145 S HA -0.224 4.246 4.470 0.001 0.000 0.222 145 S C 1.899 176.574 174.600 0.125 0.000 1.035 145 S CA 1.373 59.632 58.200 0.099 0.000 1.025 145 S CB -0.459 62.787 63.200 0.078 0.000 0.902 145 S HN 0.287 nan 8.310 nan 0.000 0.440 146 R N 0.873 121.451 120.500 0.131 0.000 2.113 146 R HA -0.148 4.193 4.340 0.001 0.000 0.244 146 R C 2.195 178.610 176.300 0.192 0.000 1.142 146 R CA 1.853 58.049 56.100 0.160 0.000 0.953 146 R CB -0.513 29.879 30.300 0.154 0.000 0.860 146 R HN 0.431 nan 8.270 nan 0.000 0.438 147 I N 0.389 121.065 120.570 0.178 0.000 2.202 147 I HA -0.291 3.880 4.170 0.001 0.000 0.242 147 I C 2.547 178.789 176.117 0.208 0.000 1.091 147 I CA 1.367 62.783 61.300 0.195 0.000 1.368 147 I CB -0.481 37.624 38.000 0.174 0.000 1.058 147 I HN 0.313 nan 8.210 nan 0.000 0.410 148 Q N 0.504 120.411 119.800 0.179 0.000 2.077 148 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 148 Q C 2.371 178.487 176.000 0.193 0.000 0.989 148 Q CA 1.802 57.708 55.803 0.172 0.000 0.853 148 Q CB -0.333 28.489 28.738 0.139 0.000 0.907 148 Q HN 0.425 nan 8.270 nan 0.000 0.418 149 R N 0.809 121.423 120.500 0.190 0.000 2.080 149 R HA -0.221 4.119 4.340 0.001 0.000 0.236 149 R C 2.129 178.629 176.300 0.334 0.000 1.137 149 R CA 1.772 57.989 56.100 0.196 0.000 0.943 149 R CB -0.088 30.324 30.300 0.187 0.000 0.846 149 R HN 0.091 nan 8.270 nan 0.000 0.431 150 E N 0.321 120.766 120.200 0.407 0.000 2.118 150 E HA -0.157 4.194 4.350 0.001 0.000 0.195 150 E C 1.673 178.588 176.600 0.524 0.000 0.992 150 E CA 1.656 58.394 56.400 0.563 0.000 0.804 150 E CB -0.273 29.674 29.700 0.413 0.000 0.741 150 E HN 0.474 nan 8.360 nan 0.000 0.458 151 A N 0.723 123.757 122.820 0.358 0.000 1.948 151 A HA -0.278 4.043 4.320 0.001 0.000 0.220 151 A C 2.210 179.963 177.584 0.281 0.000 1.177 151 A CA 1.971 54.187 52.037 0.298 0.000 0.636 151 A CB -1.122 18.017 19.000 0.232 0.000 0.815 151 A HN 0.579 nan 8.150 nan 0.000 0.449 152 H N -0.711 118.418 119.070 0.098 0.000 2.353 152 H HA -0.192 4.365 4.556 0.001 0.000 0.298 152 H C 1.677 176.934 175.328 -0.119 0.000 1.103 152 H CA 2.205 58.207 56.048 -0.077 0.000 1.293 152 H CB -0.586 29.043 29.762 -0.222 0.000 1.372 152 H HN 0.486 nan 8.280 nan 0.000 0.501 153 F N -0.074 120.122 119.950 0.411 0.000 2.234 153 F HA -0.092 4.435 4.527 0.001 0.000 0.299 153 F C 2.616 178.372 175.800 -0.074 0.000 1.087 153 F CA 0.593 58.708 58.000 0.191 0.000 1.340 153 F CB -0.505 38.656 39.000 0.268 0.000 1.031 153 F HN 0.166 nan 8.300 nan 0.000 0.500 154 L N -0.194 121.214 121.223 0.307 0.000 1.994 154 L HA -0.178 4.163 4.340 0.001 0.000 0.208 154 L C 2.152 179.061 176.870 0.065 0.000 1.071 154 L CA 1.630 56.599 54.840 0.216 0.000 0.745 154 L CB -1.061 41.176 42.059 0.296 0.000 0.892 154 L HN -0.009 nan 8.230 nan 0.000 0.431 155 L N 0.006 121.279 121.223 0.083 0.000 2.013 155 L HA -0.262 4.079 4.340 0.001 0.000 0.212 155 L C 2.622 179.506 176.870 0.023 0.000 1.073 155 L CA 2.072 56.964 54.840 0.087 0.000 0.753 155 L CB -1.454 40.599 42.059 -0.011 0.000 0.890 155 L HN 0.554 nan 8.230 nan 0.000 0.432 156 E N -0.397 119.755 120.200 -0.080 0.000 2.023 156 E HA -0.263 4.088 4.350 0.001 0.000 0.196 156 E C 2.155 178.701 176.600 -0.090 0.000 1.003 156 E CA 1.545 57.889 56.400 -0.094 0.000 0.809 156 E CB -0.108 29.535 29.700 -0.095 0.000 0.755 156 E HN 0.392 nan 8.360 nan 0.000 0.449 157 A N 0.410 123.133 122.820 -0.162 0.000 1.986 157 A HA -0.177 4.144 4.320 0.001 0.000 0.220 157 A C 2.130 179.601 177.584 -0.188 0.000 1.171 157 A CA 1.416 53.334 52.037 -0.198 0.000 0.640 157 A CB -0.526 18.259 19.000 -0.358 0.000 0.811 157 A HN 0.342 nan 8.150 nan 0.000 0.451 158 L N -1.599 119.501 121.223 -0.205 0.000 2.131 158 L HA 0.062 4.403 4.340 0.001 0.000 0.206 158 L C 2.500 179.217 176.870 -0.254 0.000 1.087 158 L CA 1.473 56.067 54.840 -0.410 0.000 0.767 158 L CB -0.374 41.265 42.059 -0.700 0.000 0.917 158 L HN 0.286 nan 8.230 nan 0.000 0.441 159 R N -0.198 120.354 120.500 0.086 0.000 2.127 159 R HA -0.130 4.211 4.340 0.001 0.000 0.238 159 R C 2.149 178.467 176.300 0.029 0.000 1.134 159 R CA 1.241 57.466 56.100 0.208 0.000 0.975 159 R CB -0.076 30.308 30.300 0.140 0.000 0.865 159 R HN 0.184 nan 8.270 nan 0.000 0.447 160 K N -0.733 119.637 120.400 -0.050 0.000 2.211 160 K HA -0.086 4.235 4.320 0.001 0.000 0.203 160 K C 1.781 178.327 176.600 -0.090 0.000 1.050 160 K CA 1.670 57.921 56.287 -0.060 0.000 0.945 160 K CB -0.039 32.425 32.500 -0.060 0.000 0.732 160 K HN 0.429 nan 8.250 nan 0.000 0.451 161 T N -0.765 113.672 114.554 -0.195 0.000 2.977 161 T HA -0.136 4.215 4.350 0.001 0.000 0.271 161 T C 0.609 175.260 174.700 -0.082 0.000 1.105 161 T CA 0.387 62.349 62.100 -0.230 0.000 1.116 161 T CB -0.129 68.360 68.868 -0.632 0.000 0.878 161 T HN 0.162 nan 8.240 nan 0.000 0.509 162 Q N 0.317 120.098 119.800 -0.032 0.000 2.460 162 Q HA -0.173 4.168 4.340 0.001 0.000 0.311 162 Q C 1.049 177.084 176.000 0.058 0.000 1.396 162 Q CA 0.696 56.516 55.803 0.027 0.000 0.838 162 Q CB -2.322 26.427 28.738 0.019 0.000 1.140 162 Q HN 1.106 nan 8.270 nan 0.000 0.415 163 G N 0.162 109.018 108.800 0.093 0.000 2.337 163 G HA2 -0.327 3.634 3.960 0.001 0.000 0.290 163 G HA3 -0.327 3.634 3.960 0.001 0.000 0.290 163 G C 0.255 175.234 174.900 0.132 0.000 1.003 163 G CA 1.057 46.240 45.100 0.139 0.000 0.825 163 G HN 0.400 nan 8.290 nan 0.000 0.509 164 Q N -0.689 119.186 119.800 0.126 0.000 2.193 164 Q HA 0.397 4.738 4.340 0.001 0.000 0.246 164 Q C -2.420 173.722 176.000 0.238 0.000 0.959 164 Q CA -2.208 53.677 55.803 0.137 0.000 0.904 164 Q CB 0.899 29.694 28.738 0.095 0.000 1.238 164 Q HN 0.079 nan 8.270 nan 0.000 0.469 165 P HA 0.011 nan 4.420 nan 0.000 0.262 165 P C -1.053 176.406 177.300 0.266 0.000 1.199 165 P CA 0.559 63.770 63.100 0.185 0.000 0.763 165 P CB -0.208 31.548 31.700 0.094 0.000 0.790 166 F N 0.371 120.334 119.950 0.021 0.000 2.576 166 F HA 0.515 5.043 4.527 0.002 0.000 0.313 166 F C -0.473 175.320 175.800 -0.012 0.000 1.078 166 F CA -1.373 56.635 58.000 0.013 0.000 0.921 166 F CB 1.549 40.560 39.000 0.018 0.000 1.232 166 F HN 0.057 nan 8.300 nan 0.000 0.459 167 D N 4.740 125.134 120.400 -0.011 0.000 2.336 167 D HA 0.184 4.825 4.640 0.001 0.000 0.249 167 D C -1.710 174.539 176.300 -0.085 0.000 1.213 167 D CA -1.756 52.153 54.000 -0.151 0.000 0.870 167 D CB 1.804 42.592 40.800 -0.021 0.000 1.076 167 D HN 0.409 nan 8.370 nan 0.000 0.483 168 P HA -0.047 nan 4.420 nan 0.000 0.231 168 P C 1.220 178.466 177.300 -0.090 0.000 1.168 168 P CA 0.345 63.374 63.100 -0.119 0.000 0.779 168 P CB 0.209 31.748 31.700 -0.267 0.000 0.844 169 T N -0.199 114.209 114.554 -0.243 0.000 2.751 169 T HA -0.169 4.182 4.350 0.001 0.000 0.268 169 T C 0.736 175.043 174.700 -0.654 0.000 1.045 169 T CA 1.515 63.334 62.100 -0.468 0.000 1.142 169 T CB -0.667 67.829 68.868 -0.621 0.000 0.851 169 T HN 0.170 nan 8.240 nan 0.000 0.474 170 F N -1.385 118.568 119.950 0.006 0.000 2.724 170 F HA 0.464 4.992 4.527 0.002 0.000 0.310 170 F C 1.111 176.953 175.800 0.070 0.000 1.107 170 F CA -0.526 57.472 58.000 -0.004 0.000 1.218 170 F CB 0.258 39.247 39.000 -0.018 0.000 1.042 170 F HN -0.005 nan 8.300 nan 0.000 0.540 171 L N 0.634 122.011 121.223 0.256 0.000 2.265 171 L HA 0.200 4.540 4.340 0.001 0.000 0.195 171 L C 2.234 179.281 176.870 0.296 0.000 1.083 171 L CA 1.210 56.245 54.840 0.325 0.000 0.798 171 L CB -0.399 41.867 42.059 0.345 0.000 0.989 171 L HN 0.188 nan 8.230 nan 0.000 0.472 172 I N -3.050 117.644 120.570 0.206 0.000 2.439 172 I HA 0.066 4.237 4.170 0.001 0.000 0.251 172 I C 2.022 178.217 176.117 0.129 0.000 1.139 172 I CA 1.331 62.743 61.300 0.186 0.000 1.438 172 I CB -1.111 36.978 38.000 0.147 0.000 1.085 172 I HN 0.201 nan 8.210 nan 0.000 0.427 173 G N 0.465 109.291 108.800 0.042 0.000 2.509 173 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 173 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 173 G C 1.445 176.339 174.900 -0.009 0.000 1.124 173 G CA 0.837 45.931 45.100 -0.010 0.000 0.776 173 G HN 0.563 nan 8.290 nan 0.000 0.547 174 C N 0.668 119.959 119.300 -0.016 0.000 2.435 174 C HA 0.190 4.650 4.460 0.001 0.000 0.279 174 C C 3.446 178.472 174.990 0.061 0.000 1.321 174 C CA 0.655 59.641 59.018 -0.052 0.000 1.752 174 C CB -0.848 26.565 27.740 -0.544 0.000 1.959 174 C HN 0.580 nan 8.230 nan 0.000 0.500 175 A N 1.710 124.615 122.820 0.142 0.000 1.877 175 A HA -0.079 4.242 4.320 0.001 0.000 0.216 175 A C 0.190 177.889 177.584 0.191 0.000 1.186 175 A CA 1.763 53.935 52.037 0.224 0.000 0.620 175 A CB -1.805 17.363 19.000 0.280 0.000 0.822 175 A HN 0.432 nan 8.150 nan 0.000 0.443 176 P HA -0.107 nan 4.420 nan 0.000 0.217 176 P C 1.840 179.245 177.300 0.174 0.000 1.150 176 P CA 1.126 64.314 63.100 0.147 0.000 0.832 176 P CB -0.260 31.504 31.700 0.107 0.000 0.787 177 C N -0.514 118.905 119.300 0.198 0.000 2.413 177 C HA -0.137 4.324 4.460 0.001 0.000 0.278 177 C C 2.572 177.793 174.990 0.384 0.000 1.224 177 C CA 1.385 60.593 59.018 0.316 0.000 1.732 177 C CB -2.008 25.928 27.740 0.326 0.000 2.050 177 C HN 0.183 nan 8.230 nan 0.000 0.463 178 N N 0.501 119.364 118.700 0.272 0.000 2.094 178 N HA -0.123 4.618 4.740 0.001 0.000 0.191 178 N C 1.692 177.301 175.510 0.167 0.000 1.023 178 N CA 1.740 54.853 53.050 0.105 0.000 0.857 178 N CB -0.690 37.700 38.487 -0.162 0.000 1.013 178 N HN 0.453 nan 8.380 nan 0.000 0.426 179 V N 1.150 121.177 119.914 0.188 0.000 2.252 179 V HA -0.224 3.897 4.120 0.001 0.000 0.249 179 V C 2.283 178.470 176.094 0.155 0.000 1.056 179 V CA 1.374 63.781 62.300 0.179 0.000 1.022 179 V CB -0.439 31.486 31.823 0.170 0.000 0.641 179 V HN 0.208 nan 8.190 nan 0.000 0.445 180 I N 0.297 120.972 120.570 0.175 0.000 2.315 180 I HA -0.099 4.072 4.170 0.001 0.000 0.248 180 I C 2.378 178.564 176.117 0.115 0.000 1.117 180 I CA 1.446 62.831 61.300 0.141 0.000 1.404 180 I CB -0.720 37.395 38.000 0.191 0.000 1.071 180 I HN 0.184 nan 8.210 nan 0.000 0.419 181 A N -0.369 122.611 122.820 0.266 0.000 1.908 181 A HA -0.315 4.006 4.320 0.001 0.000 0.218 181 A C 2.123 179.799 177.584 0.153 0.000 1.181 181 A CA 2.317 54.533 52.037 0.299 0.000 0.627 181 A CB -1.138 18.174 19.000 0.521 0.000 0.818 181 A HN 0.510 nan 8.150 nan 0.000 0.445 182 D N -0.500 119.987 120.400 0.145 0.000 2.104 182 D HA -0.123 4.518 4.640 0.001 0.000 0.194 182 D C 1.717 178.044 176.300 0.046 0.000 0.994 182 D CA 1.536 55.613 54.000 0.128 0.000 0.830 182 D CB -0.161 40.740 40.800 0.169 0.000 0.959 182 D HN 0.483 nan 8.370 nan 0.000 0.452 183 I N -0.354 120.203 120.570 -0.022 0.000 2.315 183 I HA -0.185 3.986 4.170 0.001 0.000 0.248 183 I C 1.781 177.692 176.117 -0.343 0.000 1.117 183 I CA 0.377 61.575 61.300 -0.169 0.000 1.404 183 I CB 0.064 37.972 38.000 -0.152 0.000 1.071 183 I HN 0.116 nan 8.210 nan 0.000 0.419 184 L N -0.753 120.222 121.223 -0.414 0.000 2.095 184 L HA -0.032 4.309 4.340 0.001 0.000 0.204 184 L C 1.203 177.631 176.870 -0.737 0.000 1.080 184 L CA 1.998 56.370 54.840 -0.779 0.000 0.759 184 L CB -0.350 40.904 42.059 -1.341 0.000 0.914 184 L HN 0.137 nan 8.230 nan 0.000 0.439 185 F N -2.458 117.495 119.950 0.005 0.000 2.838 185 F HA 0.359 4.887 4.527 0.002 0.000 0.329 185 F C 1.331 177.220 175.800 0.148 0.000 1.116 185 F CA -0.493 57.574 58.000 0.112 0.000 1.155 185 F CB -0.214 38.781 39.000 -0.009 0.000 1.106 185 F HN -0.119 nan 8.300 nan 0.000 0.538 186 R N 1.425 122.044 120.500 0.198 0.000 3.989 186 R HA -0.268 4.073 4.340 0.001 0.000 0.335 186 R C 0.203 176.589 176.300 0.143 0.000 1.223 186 R CA 0.855 57.047 56.100 0.153 0.000 0.962 186 R CB -1.028 29.345 30.300 0.122 0.000 1.393 186 R HN 0.385 nan 8.270 nan 0.000 0.554 187 K N 0.472 120.980 120.400 0.179 0.000 2.218 187 K HA 0.129 4.450 4.320 0.001 0.000 0.276 187 K C -0.650 175.942 176.600 -0.014 0.000 1.022 187 K CA -0.378 55.930 56.287 0.035 0.000 0.946 187 K CB 0.594 33.089 32.500 -0.009 0.000 1.000 187 K HN 0.191 nan 8.250 nan 0.000 0.468 188 H N 3.708 122.632 119.070 -0.243 0.000 2.529 188 H HA 0.312 4.869 4.556 0.001 0.000 0.348 188 H C -1.397 173.652 175.328 -0.465 0.000 1.079 188 H CA -0.577 55.318 56.048 -0.256 0.000 1.198 188 H CB 0.665 30.331 29.762 -0.160 0.000 1.521 188 H HN 0.430 nan 8.280 nan 0.000 0.514 189 F N 1.882 121.405 119.950 -0.712 0.000 2.480 189 F HA 0.123 4.650 4.527 0.001 0.000 0.329 189 F C 0.633 176.123 175.800 -0.517 0.000 1.091 189 F CA -0.695 56.889 58.000 -0.694 0.000 0.972 189 F CB 1.237 39.313 39.000 -1.540 0.000 1.150 189 F HN 0.506 nan 8.300 nan 0.000 0.467 190 D N 1.055 121.453 120.400 -0.003 0.000 2.341 190 D HA 0.032 4.673 4.640 0.001 0.000 0.245 190 D C 0.256 176.697 176.300 0.236 0.000 1.106 190 D CA 0.162 54.253 54.000 0.153 0.000 0.905 190 D CB 0.556 41.459 40.800 0.171 0.000 1.202 190 D HN 0.482 nan 8.370 nan 0.000 0.426 191 Y N 1.858 122.251 120.300 0.154 0.000 2.621 191 Y HA -0.010 4.541 4.550 0.001 0.000 0.330 191 Y C 1.043 177.096 175.900 0.256 0.000 1.219 191 Y CA -0.070 58.196 58.100 0.276 0.000 1.286 191 Y CB 0.100 38.696 38.460 0.226 0.000 1.053 191 Y HN 0.292 nan 8.280 nan 0.000 0.498 192 N N -1.580 117.324 118.700 0.339 0.000 2.011 192 N HA -0.074 4.667 4.740 0.001 0.000 0.228 192 N C -0.535 175.088 175.510 0.189 0.000 1.378 192 N CA 0.078 53.261 53.050 0.222 0.000 0.852 192 N CB 0.199 38.790 38.487 0.174 0.000 1.111 192 N HN 0.216 nan 8.380 nan 0.000 0.497 193 D N 2.102 122.649 120.400 0.246 0.000 2.502 193 D HA -0.083 4.558 4.640 0.001 0.000 0.249 193 D C 0.880 177.294 176.300 0.190 0.000 1.188 193 D CA 0.574 54.716 54.000 0.237 0.000 0.890 193 D CB 0.941 41.954 40.800 0.354 0.000 1.140 193 D HN 0.191 nan 8.370 nan 0.000 0.505 194 E N 3.018 123.283 120.200 0.109 0.000 2.171 194 E HA -0.262 4.088 4.350 0.001 0.000 0.197 194 E C 1.432 178.039 176.600 0.013 0.000 0.997 194 E CA 1.228 57.648 56.400 0.033 0.000 0.810 194 E CB 0.225 29.933 29.700 0.014 0.000 0.738 194 E HN 0.340 nan 8.360 nan 0.000 0.467 195 K N 0.113 120.567 120.400 0.090 0.000 2.076 195 K HA -0.098 4.223 4.320 0.001 0.000 0.204 195 K C 1.714 178.296 176.600 -0.030 0.000 1.051 195 K CA 0.572 56.899 56.287 0.067 0.000 0.949 195 K CB -0.435 32.197 32.500 0.221 0.000 0.726 195 K HN 0.005 nan 8.250 nan 0.000 0.443 196 F N 1.009 120.861 119.950 -0.164 0.000 2.043 196 F HA -0.221 4.307 4.527 0.001 0.000 0.297 196 F C 1.562 177.151 175.800 -0.351 0.000 1.121 196 F CA 1.525 59.237 58.000 -0.479 0.000 1.199 196 F CB -0.803 37.944 39.000 -0.422 0.000 0.968 196 F HN -0.018 nan 8.300 nan 0.000 0.478 197 L N 0.415 121.478 121.223 -0.266 0.000 2.013 197 L HA -0.250 4.091 4.340 0.001 0.000 0.212 197 L C 2.603 179.286 176.870 -0.312 0.000 1.073 197 L CA 2.138 56.786 54.840 -0.321 0.000 0.753 197 L CB -1.076 40.853 42.059 -0.216 0.000 0.890 197 L HN 0.115 nan 8.230 nan 0.000 0.432 198 R N -0.527 119.810 120.500 -0.272 0.000 2.080 198 R HA -0.186 4.155 4.340 0.001 0.000 0.236 198 R C 2.097 178.210 176.300 -0.312 0.000 1.137 198 R CA 1.665 57.613 56.100 -0.253 0.000 0.943 198 R CB -0.912 29.269 30.300 -0.199 0.000 0.846 198 R HN 0.131 nan 8.270 nan 0.000 0.431 199 L N 0.381 121.303 121.223 -0.501 0.000 1.990 199 L HA -0.172 4.169 4.340 0.001 0.000 0.213 199 L C 2.341 178.487 176.870 -1.206 0.000 1.072 199 L CA 2.061 56.375 54.840 -0.877 0.000 0.755 199 L CB -0.915 40.599 42.059 -0.909 0.000 0.889 199 L HN 0.374 nan 8.230 nan 0.000 0.432 200 M N -2.687 116.417 119.600 -0.828 0.000 2.213 200 M HA -0.262 4.219 4.480 0.001 0.000 0.263 200 M C 2.292 178.517 176.300 -0.125 0.000 1.062 200 M CA 1.567 56.557 55.300 -0.518 0.000 1.105 200 M CB -0.577 31.809 32.600 -0.357 0.000 1.385 200 M HN 0.256 nan 8.290 nan 0.000 0.417 201 Y N 1.211 121.418 120.300 -0.154 0.000 2.220 201 Y HA -0.159 4.392 4.550 0.002 0.000 0.291 201 Y C 1.902 177.766 175.900 -0.061 0.000 1.129 201 Y CA 1.427 59.545 58.100 0.030 0.000 1.161 201 Y CB -0.153 38.219 38.460 -0.147 0.000 0.997 201 Y HN 0.013 nan 8.280 nan 0.000 0.522 202 L N -0.960 120.218 121.223 -0.075 0.000 2.093 202 L HA -0.198 4.143 4.340 0.001 0.000 0.208 202 L C 2.126 178.967 176.870 -0.048 0.000 1.085 202 L CA 0.996 55.771 54.840 -0.109 0.000 0.755 202 L CB -0.790 41.197 42.059 -0.121 0.000 0.904 202 L HN 0.167 nan 8.230 nan 0.000 0.435 203 F N -0.071 119.792 119.950 -0.145 0.000 2.051 203 F HA -0.231 4.297 4.527 0.002 0.000 0.296 203 F C 2.585 178.317 175.800 -0.113 0.000 1.122 203 F CA 1.129 59.030 58.000 -0.164 0.000 1.201 203 F CB -1.456 37.442 39.000 -0.169 0.000 0.978 203 F HN 0.230 nan 8.300 nan 0.000 0.472 204 N N 0.763 119.533 118.700 0.117 0.000 2.021 204 N HA -0.288 4.453 4.740 0.001 0.000 0.198 204 N C 1.990 177.514 175.510 0.024 0.000 1.041 204 N CA 1.943 55.024 53.050 0.052 0.000 0.862 204 N CB -0.321 38.127 38.487 -0.066 0.000 1.048 204 N HN 0.461 nan 8.380 nan 0.000 0.427 205 E N 0.270 120.367 120.200 -0.173 0.000 2.085 205 E HA -0.184 4.167 4.350 0.001 0.000 0.194 205 E C 1.639 178.220 176.600 -0.031 0.000 0.994 205 E CA 1.412 57.694 56.400 -0.198 0.000 0.801 205 E CB -0.059 29.391 29.700 -0.417 0.000 0.743 205 E HN 0.353 nan 8.360 nan 0.000 0.453 206 N N -0.340 118.341 118.700 -0.032 0.000 2.188 206 N HA -0.121 4.620 4.740 0.001 0.000 0.184 206 N C 1.430 176.985 175.510 0.075 0.000 1.018 206 N CA 0.721 53.740 53.050 -0.052 0.000 0.858 206 N CB -0.421 37.979 38.487 -0.145 0.000 0.989 206 N HN 0.182 nan 8.380 nan 0.000 0.426 207 F N 2.557 122.486 119.950 -0.035 0.000 2.026 207 F HA -0.191 4.337 4.527 0.001 0.000 0.296 207 F C 2.599 178.429 175.800 0.050 0.000 1.133 207 F CA 1.387 59.414 58.000 0.046 0.000 1.188 207 F CB -1.216 37.841 39.000 0.095 0.000 0.968 207 F HN 0.245 nan 8.300 nan 0.000 0.476 208 H N 0.113 119.217 119.070 0.057 0.000 2.268 208 H HA -0.241 4.316 4.556 0.002 0.000 0.288 208 H C 2.286 177.528 175.328 -0.142 0.000 1.088 208 H CA 2.635 58.652 56.048 -0.051 0.000 1.182 208 H CB -0.655 29.084 29.762 -0.038 0.000 1.348 208 H HN 0.232 nan 8.280 nan 0.000 0.499 209 L N 0.568 121.758 121.223 -0.055 0.000 2.046 209 L HA -0.164 4.176 4.340 0.001 0.000 0.208 209 L C 2.858 179.620 176.870 -0.180 0.000 1.077 209 L CA 0.930 55.692 54.840 -0.131 0.000 0.747 209 L CB -1.203 40.841 42.059 -0.025 0.000 0.896 209 L HN 0.304 nan 8.230 nan 0.000 0.432 210 L N -0.947 120.195 121.223 -0.135 0.000 2.265 210 L HA -0.126 4.215 4.340 0.001 0.000 0.215 210 L C 2.048 178.888 176.870 -0.051 0.000 1.117 210 L CA 1.381 56.133 54.840 -0.148 0.000 0.782 210 L CB -0.898 40.999 42.059 -0.270 0.000 0.914 210 L HN 0.279 nan 8.230 nan 0.000 0.441 211 S N -2.085 113.553 115.700 -0.103 0.000 2.572 211 S HA 0.111 4.582 4.470 0.001 0.000 0.228 211 S C 0.802 175.318 174.600 -0.141 0.000 0.963 211 S CA 0.101 58.254 58.200 -0.080 0.000 0.939 211 S CB -0.324 62.790 63.200 -0.142 0.000 0.804 211 S HN 0.574 nan 8.310 nan 0.000 0.480 212 T N -0.528 113.892 114.554 -0.222 0.000 2.927 212 T HA 0.420 4.771 4.350 0.001 0.000 0.281 212 T C -2.327 172.331 174.700 -0.070 0.000 0.998 212 T CA -1.971 59.996 62.100 -0.222 0.000 1.019 212 T CB 1.190 69.845 68.868 -0.356 0.000 1.061 212 T HN -0.235 nan 8.240 nan 0.000 0.518 213 P HA -0.082 nan 4.420 nan 0.000 0.215 213 P C 1.391 178.700 177.300 0.015 0.000 1.153 213 P CA 0.808 63.908 63.100 0.000 0.000 0.853 213 P CB -0.099 31.617 31.700 0.026 0.000 0.788 214 W N 0.539 121.809 121.300 -0.051 0.000 2.335 214 W HA -0.164 4.497 4.660 0.001 0.000 0.311 214 W C 1.583 178.114 176.519 0.019 0.000 1.213 214 W CA 1.253 58.584 57.345 -0.022 0.000 1.274 214 W CB -0.865 28.579 29.460 -0.026 0.000 1.148 214 W HN -0.126 nan 8.180 nan 0.000 0.498 215 L N 0.871 122.103 121.223 0.014 0.000 2.291 215 L HA -0.231 4.110 4.340 0.001 0.000 0.214 215 L C 2.846 179.702 176.870 -0.022 0.000 1.120 215 L CA 0.970 55.810 54.840 -0.001 0.000 0.799 215 L CB -0.772 41.297 42.059 0.017 0.000 0.925 215 L HN -0.078 nan 8.230 nan 0.000 0.446 216 Q N -0.516 119.252 119.800 -0.055 0.000 2.050 216 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 216 Q C 2.308 178.257 176.000 -0.084 0.000 0.980 216 Q CA 1.501 57.275 55.803 -0.048 0.000 0.840 216 Q CB -0.491 28.216 28.738 -0.051 0.000 0.898 216 Q HN 0.383 nan 8.270 nan 0.000 0.424 217 L N -0.223 120.896 121.223 -0.174 0.000 2.056 217 L HA -0.169 4.172 4.340 0.001 0.000 0.207 217 L C 2.323 179.083 176.870 -0.183 0.000 1.078 217 L CA 1.520 56.250 54.840 -0.184 0.000 0.749 217 L CB -0.646 41.158 42.059 -0.425 0.000 0.901 217 L HN 0.204 nan 8.230 nan 0.000 0.433 218 Y N 0.156 120.165 120.300 -0.484 0.000 2.224 218 Y HA -0.293 4.257 4.550 0.002 0.000 0.289 218 Y C 2.458 178.260 175.900 -0.164 0.000 1.146 218 Y CA 1.943 59.809 58.100 -0.390 0.000 1.182 218 Y CB -0.460 37.711 38.460 -0.482 0.000 0.983 218 Y HN 0.451 nan 8.280 nan 0.000 0.524 219 N N 0.509 119.114 118.700 -0.158 0.000 2.091 219 N HA -0.265 4.475 4.740 0.001 0.000 0.193 219 N C 0.912 176.273 175.510 -0.248 0.000 1.021 219 N CA 2.336 55.287 53.050 -0.165 0.000 0.862 219 N CB -0.434 38.042 38.487 -0.018 0.000 1.018 219 N HN 0.538 nan 8.380 nan 0.000 0.429 220 N N -2.106 116.462 118.700 -0.220 0.000 2.236 220 N HA 0.201 4.942 4.740 0.001 0.000 0.196 220 N C -0.800 174.362 175.510 -0.581 0.000 1.114 220 N CA -0.054 52.787 53.050 -0.348 0.000 0.859 220 N CB 0.527 38.812 38.487 -0.336 0.000 0.982 220 N HN 0.143 nan 8.380 nan 0.000 0.493 221 F N -0.621 119.191 119.950 -0.230 0.000 2.619 221 F HA 0.359 4.887 4.527 0.001 0.000 0.382 221 F C -1.925 173.811 175.800 -0.106 0.000 1.466 221 F CA -1.609 56.331 58.000 -0.100 0.000 1.137 221 F CB 1.402 40.312 39.000 -0.148 0.000 1.205 221 F HN -0.066 nan 8.300 nan 0.000 0.525 222 P HA -0.120 nan 4.420 nan 0.000 0.216 222 P C 1.746 179.056 177.300 0.017 0.000 1.153 222 P CA 1.500 64.412 63.100 -0.313 0.000 0.844 222 P CB 0.055 31.513 31.700 -0.405 0.000 0.787 223 S N -1.098 114.612 115.700 0.016 0.000 2.399 223 S HA -0.140 4.331 4.470 0.001 0.000 0.231 223 S C 1.813 176.401 174.600 -0.019 0.000 1.022 223 S CA 1.038 59.219 58.200 -0.032 0.000 0.983 223 S CB -1.834 61.261 63.200 -0.176 0.000 0.803 223 S HN 0.020 nan 8.310 nan 0.000 0.480 224 F N 0.742 120.761 119.950 0.114 0.000 2.293 224 F HA 0.258 4.786 4.527 0.001 0.000 0.297 224 F C 1.788 177.669 175.800 0.135 0.000 1.089 224 F CA 0.418 58.489 58.000 0.120 0.000 1.377 224 F CB -0.181 38.878 39.000 0.099 0.000 1.051 224 F HN 0.191 nan 8.300 nan 0.000 0.511 225 L N -1.791 119.616 121.223 0.307 0.000 2.515 225 L HA 0.063 4.404 4.340 0.001 0.000 0.223 225 L C 1.978 178.974 176.870 0.209 0.000 1.079 225 L CA 0.834 55.809 54.840 0.224 0.000 0.857 225 L CB -1.117 40.986 42.059 0.073 0.000 1.050 225 L HN 0.066 nan 8.230 nan 0.000 0.476 226 H N -0.938 118.219 119.070 0.146 0.000 2.352 226 H HA -0.204 4.353 4.556 0.001 0.000 0.299 226 H C 1.008 176.304 175.328 -0.053 0.000 1.097 226 H CA 2.178 58.250 56.048 0.041 0.000 1.311 226 H CB 0.112 29.746 29.762 -0.213 0.000 1.377 226 H HN 0.346 nan 8.280 nan 0.000 0.504 227 Y N -1.109 119.408 120.300 0.361 0.000 2.507 227 Y HA 0.210 4.761 4.550 0.001 0.000 0.254 227 Y C -0.238 175.781 175.900 0.197 0.000 1.171 227 Y CA -0.592 57.661 58.100 0.255 0.000 1.238 227 Y CB 0.444 39.026 38.460 0.204 0.000 1.148 227 Y HN 0.038 nan 8.280 nan 0.000 0.525 228 L N 2.252 123.679 121.223 0.339 0.000 2.395 228 L HA 0.306 4.647 4.340 0.001 0.000 0.269 228 L C -2.034 174.988 176.870 0.253 0.000 1.133 228 L CA -2.045 52.960 54.840 0.276 0.000 0.812 228 L CB 0.056 42.302 42.059 0.313 0.000 1.125 228 L HN -0.102 nan 8.230 nan 0.000 0.452 229 P HA 0.344 nan 4.420 nan 0.000 0.269 229 P C -0.330 176.911 177.300 -0.098 0.000 1.211 229 P CA 0.057 63.133 63.100 -0.040 0.000 0.781 229 P CB 0.468 32.120 31.700 -0.079 0.000 0.877 230 G N -0.158 108.460 108.800 -0.302 0.000 2.321 230 G HA2 0.130 4.091 3.960 0.001 0.000 0.339 230 G HA3 0.130 4.091 3.960 0.001 0.000 0.339 230 G C 0.608 175.232 174.900 -0.461 0.000 1.518 230 G CA 0.028 44.857 45.100 -0.451 0.000 0.994 230 G HN 0.479 nan 8.290 nan 0.000 0.668 231 S N 0.020 115.502 115.700 -0.363 0.000 2.520 231 S HA -0.210 4.261 4.470 0.001 0.000 0.249 231 S C 1.880 176.402 174.600 -0.131 0.000 0.983 231 S CA 2.067 60.145 58.200 -0.203 0.000 0.958 231 S CB -0.704 62.428 63.200 -0.114 0.000 0.750 231 S HN 1.283 nan 8.310 nan 0.000 0.527 232 H N 1.156 120.160 119.070 -0.111 0.000 2.389 232 H HA 0.125 4.682 4.556 0.002 0.000 0.299 232 H C 2.119 177.198 175.328 -0.415 0.000 1.081 232 H CA 1.102 56.923 56.048 -0.378 0.000 1.345 232 H CB -0.696 28.580 29.762 -0.809 0.000 1.393 232 H HN 0.409 nan 8.280 nan 0.000 0.520 233 R N 0.823 120.764 120.500 -0.932 0.000 2.127 233 R HA -0.119 4.222 4.340 0.001 0.000 0.238 233 R C 2.370 178.457 176.300 -0.355 0.000 1.134 233 R CA 1.589 57.319 56.100 -0.618 0.000 0.975 233 R CB 0.000 29.958 30.300 -0.570 0.000 0.865 233 R HN 0.275 nan 8.270 nan 0.000 0.447 234 K N 0.313 120.528 120.400 -0.309 0.000 2.031 234 K HA -0.067 4.254 4.320 0.001 0.000 0.205 234 K C 1.855 178.334 176.600 -0.203 0.000 1.049 234 K CA 1.020 57.182 56.287 -0.207 0.000 0.939 234 K CB -0.161 32.239 32.500 -0.166 0.000 0.717 234 K HN -0.105 nan 8.250 nan 0.000 0.438 235 V N 1.192 120.963 119.914 -0.238 0.000 2.252 235 V HA -0.295 3.826 4.120 0.001 0.000 0.249 235 V C 2.209 178.111 176.094 -0.320 0.000 1.056 235 V CA 1.992 64.124 62.300 -0.280 0.000 1.022 235 V CB -0.463 31.169 31.823 -0.317 0.000 0.641 235 V HN 0.277 nan 8.190 nan 0.000 0.445 236 I N -0.083 120.298 120.570 -0.316 0.000 2.087 236 I HA -0.319 3.852 4.170 0.001 0.000 0.240 236 I C 2.482 178.497 176.117 -0.170 0.000 1.054 236 I CA 1.922 63.065 61.300 -0.261 0.000 1.311 236 I CB -0.650 37.242 38.000 -0.180 0.000 1.024 236 I HN 0.263 nan 8.210 nan 0.000 0.402 237 K N 0.095 120.412 120.400 -0.138 0.000 2.089 237 K HA -0.229 4.092 4.320 0.001 0.000 0.210 237 K C 1.880 178.441 176.600 -0.066 0.000 1.048 237 K CA 1.793 58.032 56.287 -0.080 0.000 0.926 237 K CB -0.524 31.929 32.500 -0.078 0.000 0.714 237 K HN 0.365 nan 8.250 nan 0.000 0.448 238 N N 0.578 119.218 118.700 -0.099 0.000 2.216 238 N HA -0.091 4.650 4.740 0.001 0.000 0.183 238 N C 1.921 177.395 175.510 -0.060 0.000 1.017 238 N CA 0.822 53.826 53.050 -0.075 0.000 0.861 238 N CB -0.384 38.042 38.487 -0.103 0.000 0.986 238 N HN -0.041 nan 8.380 nan 0.000 0.428 239 V N 1.559 121.389 119.914 -0.140 0.000 2.295 239 V HA -0.188 3.932 4.120 0.001 0.000 0.246 239 V C 2.428 178.552 176.094 0.050 0.000 1.049 239 V CA 1.822 64.064 62.300 -0.097 0.000 1.024 239 V CB -1.121 30.510 31.823 -0.319 0.000 0.648 239 V HN 0.281 nan 8.190 nan 0.000 0.447 240 A N -0.424 122.405 122.820 0.015 0.000 1.978 240 A HA -0.288 4.033 4.320 0.001 0.000 0.220 240 A C 2.291 179.933 177.584 0.097 0.000 1.170 240 A CA 2.115 54.194 52.037 0.069 0.000 0.636 240 A CB -0.474 18.554 19.000 0.047 0.000 0.810 240 A HN 0.660 nan 8.150 nan 0.000 0.448 241 E N -0.540 119.706 120.200 0.077 0.000 2.072 241 E HA -0.078 4.272 4.350 0.001 0.000 0.190 241 E C 1.751 178.447 176.600 0.161 0.000 0.982 241 E CA 1.092 57.549 56.400 0.094 0.000 0.803 241 E CB -0.028 29.700 29.700 0.046 0.000 0.755 241 E HN 0.295 nan 8.360 nan 0.000 0.453 242 V N 1.182 121.208 119.914 0.186 0.000 2.548 242 V HA -0.178 3.943 4.120 0.001 0.000 0.249 242 V C 2.340 178.669 176.094 0.391 0.000 1.055 242 V CA 1.616 64.099 62.300 0.305 0.000 1.065 242 V CB -0.319 31.739 31.823 0.392 0.000 0.681 242 V HN 0.214 nan 8.190 nan 0.000 0.462 243 K N 0.084 120.677 120.400 0.322 0.000 2.025 243 K HA -0.236 4.084 4.320 0.001 0.000 0.207 243 K C 2.189 178.924 176.600 0.225 0.000 1.049 243 K CA 1.731 58.192 56.287 0.289 0.000 0.933 243 K CB -0.073 32.570 32.500 0.238 0.000 0.714 243 K HN 0.424 nan 8.250 nan 0.000 0.438 244 E N 0.204 120.517 120.200 0.188 0.000 2.068 244 E HA -0.290 4.061 4.350 0.001 0.000 0.207 244 E C 1.822 178.521 176.600 0.164 0.000 1.032 244 E CA 2.064 58.553 56.400 0.148 0.000 0.839 244 E CB -0.578 29.199 29.700 0.128 0.000 0.758 244 E HN 0.431 nan 8.360 nan 0.000 0.457 245 Y N -0.082 120.278 120.300 0.100 0.000 2.097 245 Y HA -0.215 4.336 4.550 0.001 0.000 0.282 245 Y C 2.219 178.148 175.900 0.049 0.000 1.152 245 Y CA 2.012 60.162 58.100 0.084 0.000 1.136 245 Y CB -0.322 38.218 38.460 0.133 0.000 0.975 245 Y HN -0.000 nan 8.280 nan 0.000 0.498 246 V N -0.696 119.461 119.914 0.405 0.000 2.490 246 V HA -0.299 3.822 4.120 0.001 0.000 0.250 246 V C 2.588 178.726 176.094 0.075 0.000 1.061 246 V CA 1.951 64.406 62.300 0.258 0.000 1.064 246 V CB -0.942 31.142 31.823 0.435 0.000 0.670 246 V HN 0.500 nan 8.190 nan 0.000 0.461 247 S N -0.528 115.225 115.700 0.089 0.000 2.348 247 S HA -0.220 4.251 4.470 0.001 0.000 0.221 247 S C 2.063 176.642 174.600 -0.036 0.000 1.033 247 S CA 1.608 59.830 58.200 0.037 0.000 1.010 247 S CB -0.256 62.977 63.200 0.056 0.000 0.891 247 S HN 0.612 nan 8.310 nan 0.000 0.442 248 E N 0.942 121.092 120.200 -0.083 0.000 2.085 248 E HA -0.116 4.235 4.350 0.001 0.000 0.194 248 E C 2.267 178.762 176.600 -0.175 0.000 0.994 248 E CA 1.009 57.333 56.400 -0.127 0.000 0.801 248 E CB -0.359 29.240 29.700 -0.169 0.000 0.743 248 E HN 0.483 nan 8.360 nan 0.000 0.453 249 R N 0.072 120.391 120.500 -0.300 0.000 2.148 249 R HA -0.013 4.328 4.340 0.001 0.000 0.223 249 R C 2.372 178.516 176.300 -0.260 0.000 1.088 249 R CA 0.401 56.283 56.100 -0.362 0.000 0.985 249 R CB 0.025 29.890 30.300 -0.726 0.000 0.880 249 R HN -0.003 nan 8.270 nan 0.000 0.451 250 V N 1.150 120.981 119.914 -0.138 0.000 2.358 250 V HA -0.243 3.878 4.120 0.001 0.000 0.246 250 V C 2.069 178.195 176.094 0.053 0.000 1.047 250 V CA 1.669 63.951 62.300 -0.031 0.000 1.035 250 V CB -0.259 31.581 31.823 0.028 0.000 0.658 250 V HN 0.285 nan 8.190 nan 0.000 0.452 251 K N -0.344 120.067 120.400 0.020 0.000 2.097 251 K HA -0.190 4.131 4.320 0.001 0.000 0.206 251 K C 2.115 178.780 176.600 0.109 0.000 1.049 251 K CA 1.482 57.801 56.287 0.053 0.000 0.933 251 K CB -0.177 32.326 32.500 0.005 0.000 0.717 251 K HN 0.552 nan 8.250 nan 0.000 0.442 252 E N -0.147 120.097 120.200 0.073 0.000 2.110 252 E HA -0.188 4.163 4.350 0.001 0.000 0.193 252 E C 1.985 178.705 176.600 0.200 0.000 0.988 252 E CA 1.158 57.620 56.400 0.103 0.000 0.804 252 E CB -0.069 29.665 29.700 0.058 0.000 0.745 252 E HN 0.349 nan 8.360 nan 0.000 0.458 253 H N -0.494 118.606 119.070 0.050 0.000 2.270 253 H HA -0.120 4.437 4.556 0.001 0.000 0.299 253 H C 2.038 177.415 175.328 0.082 0.000 1.077 253 H CA 1.824 57.914 56.048 0.070 0.000 1.294 253 H CB -0.737 29.085 29.762 0.101 0.000 1.371 253 H HN 0.272 nan 8.280 nan 0.000 0.491 254 H N 0.578 119.739 119.070 0.152 0.000 2.289 254 H HA -0.184 4.373 4.556 0.001 0.000 0.294 254 H C 2.277 177.631 175.328 0.044 0.000 1.095 254 H CA 2.276 58.371 56.048 0.077 0.000 1.256 254 H CB -0.060 29.739 29.762 0.061 0.000 1.359 254 H HN 0.346 nan 8.280 nan 0.000 0.487 255 Q N -0.639 119.233 119.800 0.121 0.000 2.368 255 Q HA -0.132 4.209 4.340 0.001 0.000 0.210 255 Q C 1.548 177.530 176.000 -0.029 0.000 0.982 255 Q CA 1.467 57.296 55.803 0.044 0.000 0.884 255 Q CB 0.005 28.792 28.738 0.082 0.000 0.933 255 Q HN 0.486 nan 8.270 nan 0.000 0.460 256 S N -0.832 114.847 115.700 -0.035 0.000 2.679 256 S HA 0.107 4.578 4.470 0.001 0.000 0.258 256 S C 0.193 174.752 174.600 -0.068 0.000 1.068 256 S CA -0.520 57.651 58.200 -0.048 0.000 1.115 256 S CB 0.101 63.279 63.200 -0.038 0.000 1.078 256 S HN 0.288 nan 8.310 nan 0.000 0.603 257 L N 3.218 124.396 121.223 -0.075 0.000 2.456 257 L HA 0.628 4.968 4.340 0.001 0.000 0.272 257 L C -0.439 176.393 176.870 -0.063 0.000 1.189 257 L CA -0.224 54.575 54.840 -0.068 0.000 0.846 257 L CB -0.877 41.159 42.059 -0.039 0.000 1.111 257 L HN 0.346 nan 8.230 nan 0.000 0.475 258 D N 2.152 122.524 120.400 -0.047 0.000 2.344 258 D HA 0.526 5.167 4.640 0.001 0.000 0.239 258 D C -2.244 174.043 176.300 -0.021 0.000 1.064 258 D CA -1.811 52.167 54.000 -0.036 0.000 0.829 258 D CB 1.951 42.733 40.800 -0.031 0.000 1.129 258 D HN 0.386 nan 8.370 nan 0.000 0.506 259 P HA -0.099 nan 4.420 nan 0.000 0.223 259 P C 0.513 177.815 177.300 0.003 0.000 1.144 259 P CA 0.653 63.749 63.100 -0.007 0.000 0.783 259 P CB 0.190 31.881 31.700 -0.014 0.000 0.771 260 N N -1.245 117.453 118.700 -0.003 0.000 2.250 260 N HA -0.050 4.691 4.740 0.001 0.000 0.181 260 N C 0.169 175.681 175.510 0.004 0.000 1.017 260 N CA 0.738 53.788 53.050 0.000 0.000 0.866 260 N CB -0.761 37.722 38.487 -0.005 0.000 0.985 260 N HN 0.135 nan 8.380 nan 0.000 0.429 261 C N 3.054 122.355 119.300 0.002 0.000 2.288 261 C HA 0.372 4.832 4.460 0.001 0.000 0.328 261 C C -2.397 172.604 174.990 0.019 0.000 1.071 261 C CA -1.575 57.446 59.018 0.006 0.000 1.594 261 C CB 0.027 27.765 27.740 -0.004 0.000 1.700 261 C HN 0.160 nan 8.230 nan 0.000 0.436 262 P HA 0.215 nan 4.420 nan 0.000 0.274 262 P C 0.665 178.029 177.300 0.108 0.000 1.291 262 P CA 0.190 63.337 63.100 0.080 0.000 0.815 262 P CB 0.406 32.178 31.700 0.120 0.000 0.897 263 R N 1.949 122.489 120.500 0.068 0.000 2.120 263 R HA -0.055 4.286 4.340 0.001 0.000 0.234 263 R C 0.543 176.941 176.300 0.163 0.000 1.123 263 R CA 1.499 57.643 56.100 0.073 0.000 0.975 263 R CB -0.191 30.102 30.300 -0.012 0.000 0.866 263 R HN 0.629 nan 8.270 nan 0.000 0.446 264 D N -3.140 117.359 120.400 0.165 0.000 2.838 264 D HA -0.004 4.637 4.640 0.001 0.000 0.334 264 D C 0.391 176.635 176.300 -0.093 0.000 1.315 264 D CA -0.820 53.224 54.000 0.073 0.000 0.917 264 D CB -0.052 40.792 40.800 0.074 0.000 1.435 264 D HN -0.256 nan 8.370 nan 0.000 0.517 265 L N 0.325 121.313 121.223 -0.393 0.000 1.955 265 L HA -0.107 4.233 4.340 0.001 0.000 0.213 265 L C 1.787 178.617 176.870 -0.066 0.000 1.072 265 L CA 2.794 57.427 54.840 -0.345 0.000 0.755 265 L CB -1.931 39.886 42.059 -0.404 0.000 0.888 265 L HN 0.723 nan 8.230 nan 0.000 0.432 266 T N 0.231 114.769 114.554 -0.027 0.000 2.680 266 T HA -0.247 4.104 4.350 0.001 0.000 0.268 266 T C 1.533 176.345 174.700 0.188 0.000 1.033 266 T CA 1.758 63.917 62.100 0.098 0.000 1.152 266 T CB -0.431 68.505 68.868 0.113 0.000 0.859 266 T HN 0.366 nan 8.240 nan 0.000 0.452 267 D N 0.394 120.926 120.400 0.220 0.000 2.116 267 D HA -0.086 4.554 4.640 0.001 0.000 0.193 267 D C 2.309 178.689 176.300 0.133 0.000 0.998 267 D CA 0.933 55.031 54.000 0.163 0.000 0.836 267 D CB -0.630 40.241 40.800 0.119 0.000 0.951 267 D HN 0.438 nan 8.370 nan 0.000 0.449 268 C N -0.016 119.380 119.300 0.160 0.000 2.419 268 C HA -0.073 4.388 4.460 0.001 0.000 0.281 268 C C 2.552 177.689 174.990 0.246 0.000 1.336 268 C CA 0.016 59.176 59.018 0.237 0.000 1.770 268 C CB -0.885 27.025 27.740 0.284 0.000 1.929 268 C HN 0.292 nan 8.230 nan 0.000 0.509 269 L N -0.180 121.159 121.223 0.194 0.000 2.162 269 L HA 0.040 4.381 4.340 0.001 0.000 0.205 269 L C 2.383 179.191 176.870 -0.102 0.000 1.086 269 L CA 1.443 56.333 54.840 0.084 0.000 0.778 269 L CB -0.971 41.207 42.059 0.199 0.000 0.928 269 L HN 0.160 nan 8.230 nan 0.000 0.446 270 L N -1.056 120.176 121.223 0.015 0.000 2.046 270 L HA -0.153 4.187 4.340 0.001 0.000 0.208 270 L C 2.590 179.424 176.870 -0.059 0.000 1.077 270 L CA 1.263 56.115 54.840 0.020 0.000 0.747 270 L CB -1.304 40.823 42.059 0.113 0.000 0.896 270 L HN 0.078 nan 8.230 nan 0.000 0.432 271 V N -0.092 119.787 119.914 -0.058 0.000 2.332 271 V HA -0.241 3.880 4.120 0.001 0.000 0.248 271 V C 2.541 178.515 176.094 -0.201 0.000 1.055 271 V CA 1.469 63.720 62.300 -0.081 0.000 1.038 271 V CB -0.407 31.406 31.823 -0.016 0.000 0.651 271 V HN 0.428 nan 8.190 nan 0.000 0.450 272 E N -0.836 119.122 120.200 -0.404 0.000 2.204 272 E HA -0.162 4.189 4.350 0.001 0.000 0.194 272 E C 2.026 178.265 176.600 -0.602 0.000 0.989 272 E CA 0.931 56.930 56.400 -0.668 0.000 0.824 272 E CB -0.309 28.596 29.700 -1.325 0.000 0.756 272 E HN 0.533 nan 8.360 nan 0.000 0.477 273 M N 0.428 119.734 119.600 -0.490 0.000 2.254 273 M HA -0.104 4.377 4.480 0.001 0.000 0.265 273 M C 1.653 177.906 176.300 -0.078 0.000 1.066 273 M CA 1.121 56.290 55.300 -0.218 0.000 1.123 273 M CB 0.217 32.768 32.600 -0.082 0.000 1.388 273 M HN -0.061 nan 8.290 nan 0.000 0.425 274 E N 0.366 120.520 120.200 -0.077 0.000 2.076 274 E HA -0.121 4.230 4.350 0.001 0.000 0.190 274 E C 1.579 178.160 176.600 -0.032 0.000 0.979 274 E CA 0.808 57.192 56.400 -0.027 0.000 0.807 274 E CB -0.150 29.536 29.700 -0.023 0.000 0.761 274 E HN 0.494 nan 8.360 nan 0.000 0.454 275 K N 0.753 121.112 120.400 -0.069 0.000 2.585 275 K HA -0.115 4.206 4.320 0.001 0.000 0.194 275 K C 1.348 177.934 176.600 -0.023 0.000 1.037 275 K CA 0.551 56.808 56.287 -0.051 0.000 0.964 275 K CB 0.086 32.537 32.500 -0.081 0.000 0.787 275 K HN 0.137 nan 8.250 nan 0.000 0.488 276 E N 0.161 120.355 120.200 -0.010 0.000 2.630 276 E HA 0.050 4.401 4.350 0.001 0.000 0.218 276 E C 0.868 177.504 176.600 0.060 0.000 0.977 276 E CA -0.095 56.323 56.400 0.030 0.000 1.038 276 E CB 0.485 30.211 29.700 0.044 0.000 1.051 276 E HN 0.052 nan 8.360 nan 0.000 0.487 277 K N -0.436 119.998 120.400 0.056 0.000 2.097 277 K HA -0.194 4.127 4.320 0.001 0.000 0.206 277 K C 1.699 178.345 176.600 0.076 0.000 1.049 277 K CA 1.379 57.700 56.287 0.056 0.000 0.933 277 K CB -0.096 32.428 32.500 0.040 0.000 0.717 277 K HN 0.307 nan 8.250 nan 0.000 0.442 278 H N 0.477 119.553 119.070 0.010 0.000 2.284 278 H HA 0.044 4.601 4.556 0.001 0.000 0.304 278 H C 0.016 175.350 175.328 0.012 0.000 1.069 278 H CA 0.568 56.621 56.048 0.009 0.000 1.327 278 H CB 0.276 30.041 29.762 0.006 0.000 1.387 278 H HN -0.047 nan 8.280 nan 0.000 0.498 279 S N 1.325 117.149 115.700 0.206 0.000 2.931 279 S HA -0.102 4.369 4.470 0.001 0.000 0.342 279 S C 1.256 175.923 174.600 0.112 0.000 1.220 279 S CA -0.017 58.255 58.200 0.119 0.000 1.045 279 S CB 0.713 63.953 63.200 0.067 0.000 0.758 279 S HN 0.599 nan 8.310 nan 0.000 0.508 280 A N 3.657 126.541 122.820 0.106 0.000 1.834 280 A HA -0.134 4.187 4.320 0.001 0.000 0.216 280 A C 1.372 178.988 177.584 0.053 0.000 1.203 280 A CA 1.209 53.291 52.037 0.075 0.000 0.621 280 A CB -0.604 18.435 19.000 0.064 0.000 0.841 280 A HN 0.878 nan 8.150 nan 0.000 0.446 281 E N 1.677 121.904 120.200 0.045 0.000 2.292 281 E HA 0.079 4.430 4.350 0.001 0.000 0.265 281 E C -0.641 175.983 176.600 0.040 0.000 1.093 281 E CA -0.049 56.372 56.400 0.036 0.000 0.922 281 E CB 0.107 29.823 29.700 0.028 0.000 1.001 281 E HN 0.304 nan 8.360 nan 0.000 0.444 282 R N 3.240 123.765 120.500 0.041 0.000 2.404 282 R HA 0.265 4.606 4.340 0.001 0.000 0.291 282 R C 0.679 177.001 176.300 0.036 0.000 1.025 282 R CA -0.656 55.477 56.100 0.055 0.000 0.991 282 R CB 1.366 31.702 30.300 0.060 0.000 1.053 282 R HN 0.515 nan 8.270 nan 0.000 0.479 283 L N 2.520 123.773 121.223 0.049 0.000 2.262 283 L HA 0.194 4.534 4.340 0.001 0.000 0.197 283 L C -0.167 176.597 176.870 -0.175 0.000 1.073 283 L CA 1.165 55.958 54.840 -0.078 0.000 0.800 283 L CB 0.019 42.007 42.059 -0.119 0.000 0.987 283 L HN 0.464 nan 8.230 nan 0.000 0.470 284 Y N -0.078 120.213 120.300 -0.015 0.000 2.320 284 Y HA 0.480 5.031 4.550 0.001 0.000 0.334 284 Y C 0.489 176.391 175.900 0.004 0.000 1.055 284 Y CA -0.516 57.581 58.100 -0.006 0.000 1.143 284 Y CB 1.152 39.599 38.460 -0.021 0.000 1.193 284 Y HN -0.017 nan 8.280 nan 0.000 0.477 285 T N 1.577 116.210 114.554 0.133 0.000 2.924 285 T HA 0.240 4.590 4.350 0.001 0.000 0.291 285 T C 0.803 175.552 174.700 0.082 0.000 1.045 285 T CA -0.844 61.307 62.100 0.086 0.000 1.015 285 T CB 1.318 70.217 68.868 0.052 0.000 1.103 285 T HN 0.769 nan 8.240 nan 0.000 0.496 286 M N 1.990 121.617 119.600 0.044 0.000 2.195 286 M HA -0.034 4.447 4.480 0.001 0.000 0.260 286 M C 1.446 177.768 176.300 0.037 0.000 1.066 286 M CA 1.848 57.162 55.300 0.023 0.000 1.089 286 M CB -0.623 31.958 32.600 -0.032 0.000 1.377 286 M HN 0.800 nan 8.290 nan 0.000 0.411 287 D N -0.883 119.539 120.400 0.037 0.000 2.084 287 D HA -0.057 4.584 4.640 0.001 0.000 0.196 287 D C 1.992 178.318 176.300 0.043 0.000 0.985 287 D CA 1.738 55.761 54.000 0.038 0.000 0.826 287 D CB -0.738 40.085 40.800 0.037 0.000 0.978 287 D HN 0.429 nan 8.370 nan 0.000 0.456 288 G N 0.624 109.454 108.800 0.050 0.000 2.606 288 G HA2 -0.306 3.654 3.960 0.001 0.000 0.221 288 G HA3 -0.306 3.654 3.960 0.001 0.000 0.221 288 G C 1.680 176.626 174.900 0.077 0.000 1.152 288 G CA 1.601 46.731 45.100 0.050 0.000 0.765 288 G HN 0.370 nan 8.290 nan 0.000 0.595 289 I N 0.502 121.141 120.570 0.114 0.000 2.233 289 I HA -0.064 4.107 4.170 0.001 0.000 0.243 289 I C 2.958 179.138 176.117 0.106 0.000 1.093 289 I CA 1.679 63.061 61.300 0.138 0.000 1.380 289 I CB -0.993 37.098 38.000 0.150 0.000 1.067 289 I HN 0.028 nan 8.210 nan 0.000 0.413 290 T N 0.702 115.308 114.554 0.087 0.000 2.720 290 T HA -0.148 4.202 4.350 0.001 0.000 0.268 290 T C 2.080 176.825 174.700 0.075 0.000 1.037 290 T CA 1.656 63.812 62.100 0.094 0.000 1.144 290 T CB -0.461 68.452 68.868 0.075 0.000 0.864 290 T HN 0.122 nan 8.240 nan 0.000 0.444 291 V N 1.670 121.582 119.914 -0.003 0.000 2.295 291 V HA -0.197 3.924 4.120 0.001 0.000 0.246 291 V C 2.805 178.914 176.094 0.026 0.000 1.049 291 V CA 2.147 64.367 62.300 -0.132 0.000 1.024 291 V CB -1.249 30.483 31.823 -0.151 0.000 0.648 291 V HN 0.547 nan 8.190 nan 0.000 0.447 292 T N -0.166 114.431 114.554 0.071 0.000 2.746 292 T HA -0.159 4.192 4.350 0.001 0.000 0.267 292 T C 1.911 176.661 174.700 0.084 0.000 1.039 292 T CA 1.642 63.794 62.100 0.088 0.000 1.142 292 T CB -0.232 68.691 68.868 0.092 0.000 0.866 292 T HN 0.282 nan 8.240 nan 0.000 0.444 293 V N 1.450 121.426 119.914 0.104 0.000 2.379 293 V HA -0.061 4.060 4.120 0.001 0.000 0.245 293 V C 2.895 179.114 176.094 0.209 0.000 1.044 293 V CA 1.428 63.786 62.300 0.096 0.000 1.036 293 V CB -1.166 30.722 31.823 0.108 0.000 0.664 293 V HN 0.515 nan 8.190 nan 0.000 0.453 294 A N 0.081 123.088 122.820 0.312 0.000 1.883 294 A HA -0.301 4.020 4.320 0.001 0.000 0.217 294 A C 1.956 179.737 177.584 0.328 0.000 1.186 294 A CA 2.271 54.605 52.037 0.494 0.000 0.624 294 A CB -0.796 18.546 19.000 0.570 0.000 0.822 294 A HN 0.526 nan 8.150 nan 0.000 0.444 295 D N -0.351 120.193 120.400 0.239 0.000 2.126 295 D HA -0.165 4.475 4.640 0.001 0.000 0.190 295 D C 1.718 177.811 176.300 -0.345 0.000 1.001 295 D CA 1.261 55.210 54.000 -0.085 0.000 0.841 295 D CB -0.328 40.513 40.800 0.069 0.000 0.949 295 D HN 0.248 nan 8.370 nan 0.000 0.446 296 L N -0.160 120.989 121.223 -0.123 0.000 2.141 296 L HA -0.080 4.261 4.340 0.001 0.000 0.209 296 L C 2.017 178.853 176.870 -0.056 0.000 1.094 296 L CA 0.966 55.733 54.840 -0.121 0.000 0.763 296 L CB -0.965 41.049 42.059 -0.075 0.000 0.908 296 L HN 0.038 nan 8.230 nan 0.000 0.437 297 F N 0.637 120.502 119.950 -0.142 0.000 2.084 297 F HA -0.257 4.271 4.527 0.001 0.000 0.296 297 F C 2.470 178.155 175.800 -0.193 0.000 1.111 297 F CA 1.543 59.540 58.000 -0.005 0.000 1.224 297 F CB -0.814 38.362 39.000 0.293 0.000 0.991 297 F HN 0.221 nan 8.300 nan 0.000 0.471 298 F N -0.024 119.641 119.950 -0.476 0.000 2.335 298 F HA 0.305 4.833 4.527 0.001 0.000 0.296 298 F C 2.124 177.557 175.800 -0.612 0.000 1.091 298 F CA 0.595 57.879 58.000 -1.194 0.000 1.399 298 F CB -1.694 36.547 39.000 -1.265 0.000 1.067 298 F HN -0.040 nan 8.300 nan 0.000 0.520 299 A N 1.838 124.088 122.820 -0.950 0.000 1.849 299 A HA -0.075 4.245 4.320 0.001 0.000 0.217 299 A C 2.487 179.911 177.584 -0.266 0.000 1.202 299 A CA 2.153 53.850 52.037 -0.568 0.000 0.629 299 A CB -1.830 16.823 19.000 -0.579 0.000 0.834 299 A HN 0.548 nan 8.150 nan 0.000 0.447 300 G N -2.307 106.374 108.800 -0.197 0.000 2.564 300 G HA2 0.023 3.984 3.960 0.001 0.000 0.216 300 G HA3 0.023 3.984 3.960 0.001 0.000 0.216 300 G C 1.241 176.115 174.900 -0.043 0.000 1.124 300 G CA 1.682 46.740 45.100 -0.068 0.000 0.764 300 G HN 0.505 nan 8.290 nan 0.000 0.550 301 T N -0.643 113.830 114.554 -0.135 0.000 3.111 301 T HA 0.102 4.453 4.350 0.001 0.000 0.236 301 T C 2.081 176.728 174.700 -0.087 0.000 0.984 301 T CA 0.350 62.394 62.100 -0.094 0.000 1.195 301 T CB 0.109 68.889 68.868 -0.146 0.000 0.929 301 T HN 0.018 nan 8.240 nan 0.000 0.431 302 E N 1.427 121.521 120.200 -0.177 0.000 2.076 302 E HA -0.071 4.280 4.350 0.001 0.000 0.190 302 E C 2.659 179.175 176.600 -0.139 0.000 0.979 302 E CA 1.527 57.831 56.400 -0.160 0.000 0.807 302 E CB -0.562 28.956 29.700 -0.303 0.000 0.761 302 E HN 0.653 nan 8.360 nan 0.000 0.454 303 T N -1.125 113.329 114.554 -0.166 0.000 2.635 303 T HA -0.169 4.182 4.350 0.001 0.000 0.267 303 T C 2.051 176.758 174.700 0.012 0.000 1.040 303 T CA 2.251 64.302 62.100 -0.082 0.000 1.156 303 T CB -0.904 67.916 68.868 -0.079 0.000 0.863 303 T HN 0.002 nan 8.240 nan 0.000 0.430 304 T N 1.641 116.211 114.554 0.027 0.000 2.737 304 T HA -0.084 4.267 4.350 0.001 0.000 0.265 304 T C 2.345 177.095 174.700 0.082 0.000 1.038 304 T CA 1.503 63.647 62.100 0.073 0.000 1.144 304 T CB -0.827 68.096 68.868 0.091 0.000 0.866 304 T HN 0.526 nan 8.240 nan 0.000 0.434 305 S N 0.697 116.432 115.700 0.058 0.000 2.365 305 S HA -0.208 4.263 4.470 0.001 0.000 0.225 305 S C 2.373 177.023 174.600 0.083 0.000 1.039 305 S CA 2.345 60.577 58.200 0.054 0.000 1.033 305 S CB -0.829 62.374 63.200 0.004 0.000 0.887 305 S HN 0.669 nan 8.310 nan 0.000 0.447 306 T N -0.565 114.060 114.554 0.118 0.000 2.904 306 T HA -0.040 4.311 4.350 0.001 0.000 0.267 306 T C 1.796 176.650 174.700 0.257 0.000 1.059 306 T CA 2.003 64.227 62.100 0.207 0.000 1.137 306 T CB -0.903 68.162 68.868 0.328 0.000 0.879 306 T HN 0.491 nan 8.240 nan 0.000 0.467 307 T N 2.345 117.014 114.554 0.191 0.000 2.746 307 T HA 0.017 4.368 4.350 0.001 0.000 0.267 307 T C 1.733 176.554 174.700 0.203 0.000 1.039 307 T CA 1.053 63.260 62.100 0.179 0.000 1.142 307 T CB -0.427 68.506 68.868 0.109 0.000 0.866 307 T HN 0.165 nan 8.240 nan 0.000 0.444 308 L N 1.067 122.390 121.223 0.166 0.000 2.141 308 L HA 0.096 4.437 4.340 0.001 0.000 0.209 308 L C 2.478 179.446 176.870 0.163 0.000 1.094 308 L CA 1.517 56.449 54.840 0.153 0.000 0.763 308 L CB -0.714 41.424 42.059 0.131 0.000 0.908 308 L HN 0.126 nan 8.230 nan 0.000 0.437 309 R N -2.304 118.300 120.500 0.173 0.000 2.090 309 R HA -0.191 4.150 4.340 0.001 0.000 0.228 309 R C 2.314 178.745 176.300 0.219 0.000 1.110 309 R CA 1.262 57.471 56.100 0.181 0.000 0.973 309 R CB -0.325 30.036 30.300 0.101 0.000 0.869 309 R HN 0.260 nan 8.270 nan 0.000 0.440 310 Y N -0.007 120.374 120.300 0.136 0.000 2.224 310 Y HA -0.091 4.460 4.550 0.001 0.000 0.289 310 Y C 2.352 178.277 175.900 0.042 0.000 1.146 310 Y CA 1.746 59.907 58.100 0.102 0.000 1.182 310 Y CB -0.606 37.934 38.460 0.132 0.000 0.983 310 Y HN 0.254 nan 8.280 nan 0.000 0.524 311 G N 0.009 108.938 108.800 0.215 0.000 2.491 311 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 311 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 311 G C 1.654 176.562 174.900 0.014 0.000 1.180 311 G CA 1.341 46.508 45.100 0.113 0.000 0.774 311 G HN 0.360 nan 8.290 nan 0.000 0.562 312 L N -0.341 120.907 121.223 0.042 0.000 2.046 312 L HA -0.030 4.310 4.340 0.001 0.000 0.208 312 L C 2.748 179.530 176.870 -0.147 0.000 1.077 312 L CA 0.543 55.385 54.840 0.003 0.000 0.747 312 L CB -0.541 41.574 42.059 0.093 0.000 0.896 312 L HN 0.223 nan 8.230 nan 0.000 0.432 313 L N 0.288 121.342 121.223 -0.282 0.000 2.017 313 L HA -0.203 4.137 4.340 0.001 0.000 0.208 313 L C 2.360 178.993 176.870 -0.394 0.000 1.073 313 L CA 1.691 56.183 54.840 -0.580 0.000 0.745 313 L CB -0.366 41.216 42.059 -0.795 0.000 0.894 313 L HN 0.046 nan 8.230 nan 0.000 0.432 314 I N -1.233 119.156 120.570 -0.301 0.000 2.118 314 I HA -0.339 3.832 4.170 0.001 0.000 0.241 314 I C 2.219 178.112 176.117 -0.374 0.000 1.070 314 I CA 1.021 62.073 61.300 -0.413 0.000 1.327 314 I CB -0.363 37.278 38.000 -0.599 0.000 1.034 314 I HN 0.261 nan 8.210 nan 0.000 0.405 315 L N -0.360 120.717 121.223 -0.244 0.000 2.083 315 L HA -0.212 4.129 4.340 0.001 0.000 0.209 315 L C 2.434 179.241 176.870 -0.106 0.000 1.083 315 L CA 1.972 56.741 54.840 -0.119 0.000 0.752 315 L CB -0.967 41.063 42.059 -0.047 0.000 0.899 315 L HN 0.301 nan 8.230 nan 0.000 0.433 316 M N -1.143 118.359 119.600 -0.164 0.000 2.296 316 M HA -0.223 4.258 4.480 0.001 0.000 0.265 316 M C 2.125 178.295 176.300 -0.218 0.000 1.064 316 M CA 1.251 56.457 55.300 -0.156 0.000 1.109 316 M CB -0.236 32.253 32.600 -0.185 0.000 1.396 316 M HN 0.040 nan 8.290 nan 0.000 0.430 317 K N 0.521 120.703 120.400 -0.363 0.000 2.057 317 K HA -0.115 4.206 4.320 0.001 0.000 0.206 317 K C -0.292 175.948 176.600 -0.600 0.000 1.050 317 K CA 1.251 57.184 56.287 -0.589 0.000 0.935 317 K CB 0.120 32.054 32.500 -0.943 0.000 0.715 317 K HN 0.254 nan 8.250 nan 0.000 0.439 318 Y N -0.109 120.139 120.300 -0.086 0.000 2.915 318 Y HA 0.311 4.862 4.550 0.001 0.000 0.350 318 Y C -2.159 173.749 175.900 0.014 0.000 1.061 318 Y CA -2.842 55.246 58.100 -0.021 0.000 1.179 318 Y CB 1.189 39.650 38.460 0.002 0.000 1.180 318 Y HN 0.126 nan 8.280 nan 0.000 0.605 319 P HA -0.158 nan 4.420 nan 0.000 0.220 319 P C 0.947 178.329 177.300 0.137 0.000 1.148 319 P CA 1.479 64.640 63.100 0.102 0.000 0.803 319 P CB 0.441 32.181 31.700 0.067 0.000 0.782 320 E N -0.401 119.888 120.200 0.149 0.000 2.204 320 E HA -0.107 4.244 4.350 0.001 0.000 0.194 320 E C 1.952 178.656 176.600 0.173 0.000 0.989 320 E CA 0.885 57.366 56.400 0.136 0.000 0.824 320 E CB -0.572 29.198 29.700 0.117 0.000 0.756 320 E HN 0.363 nan 8.360 nan 0.000 0.477 321 I N 1.258 121.967 120.570 0.231 0.000 2.286 321 I HA -0.191 3.980 4.170 0.001 0.000 0.245 321 I C 2.704 178.986 176.117 0.274 0.000 1.104 321 I CA 0.877 62.371 61.300 0.325 0.000 1.397 321 I CB -0.292 37.892 38.000 0.308 0.000 1.072 321 I HN 0.079 nan 8.210 nan 0.000 0.417 322 E N 1.338 121.643 120.200 0.174 0.000 2.049 322 E HA -0.302 4.049 4.350 0.001 0.000 0.198 322 E C 2.015 178.695 176.600 0.133 0.000 1.007 322 E CA 1.725 58.183 56.400 0.096 0.000 0.809 322 E CB 0.106 29.884 29.700 0.129 0.000 0.749 322 E HN 0.293 nan 8.360 nan 0.000 0.450 323 E N 0.627 120.962 120.200 0.224 0.000 2.085 323 E HA -0.173 4.177 4.350 0.001 0.000 0.194 323 E C 1.916 178.610 176.600 0.157 0.000 0.994 323 E CA 1.297 57.840 56.400 0.240 0.000 0.801 323 E CB 0.007 29.793 29.700 0.144 0.000 0.743 323 E HN 0.191 nan 8.360 nan 0.000 0.453 324 K N -0.381 120.083 120.400 0.105 0.000 2.026 324 K HA -0.113 4.208 4.320 0.001 0.000 0.208 324 K C 1.890 178.543 176.600 0.088 0.000 1.048 324 K CA 0.813 57.092 56.287 -0.014 0.000 0.929 324 K CB -0.144 32.176 32.500 -0.300 0.000 0.713 324 K HN 0.057 nan 8.250 nan 0.000 0.439 325 L N 1.199 122.542 121.223 0.200 0.000 2.013 325 L HA -0.233 4.108 4.340 0.001 0.000 0.212 325 L C 2.365 179.246 176.870 0.018 0.000 1.073 325 L CA 1.898 56.810 54.840 0.119 0.000 0.753 325 L CB -1.538 40.513 42.059 -0.014 0.000 0.890 325 L HN 0.337 nan 8.230 nan 0.000 0.432 326 H N -0.474 118.646 119.070 0.083 0.000 2.353 326 H HA -0.179 4.378 4.556 0.001 0.000 0.298 326 H C 2.212 177.555 175.328 0.024 0.000 1.103 326 H CA 1.562 57.635 56.048 0.042 0.000 1.293 326 H CB -0.031 29.753 29.762 0.037 0.000 1.372 326 H HN 0.401 nan 8.280 nan 0.000 0.501 327 E N 1.418 121.705 120.200 0.145 0.000 2.038 327 E HA -0.191 4.160 4.350 0.001 0.000 0.195 327 E C 1.949 178.581 176.600 0.054 0.000 1.000 327 E CA 1.122 57.565 56.400 0.071 0.000 0.803 327 E CB 0.004 29.721 29.700 0.028 0.000 0.750 327 E HN 0.560 nan 8.360 nan 0.000 0.448 328 E N 0.226 120.459 120.200 0.057 0.000 2.058 328 E HA -0.175 4.176 4.350 0.001 0.000 0.194 328 E C 2.423 179.057 176.600 0.057 0.000 0.997 328 E CA 1.231 57.669 56.400 0.062 0.000 0.801 328 E CB -0.170 29.590 29.700 0.100 0.000 0.746 328 E HN 0.362 nan 8.360 nan 0.000 0.450 329 I N 1.586 122.187 120.570 0.052 0.000 2.127 329 I HA -0.317 3.853 4.170 0.001 0.000 0.241 329 I C 2.035 178.166 176.117 0.023 0.000 1.075 329 I CA 1.281 62.598 61.300 0.028 0.000 1.334 329 I CB -0.334 37.676 38.000 0.018 0.000 1.040 329 I HN 0.054 nan 8.210 nan 0.000 0.405 330 D N 0.411 120.831 120.400 0.033 0.000 2.084 330 D HA -0.200 4.441 4.640 0.001 0.000 0.194 330 D C 2.191 178.501 176.300 0.018 0.000 0.990 330 D CA 1.153 55.163 54.000 0.017 0.000 0.826 330 D CB -0.445 40.367 40.800 0.020 0.000 0.971 330 D HN 0.202 nan 8.370 nan 0.000 0.453 331 R N 0.296 120.811 120.500 0.025 0.000 2.113 331 R HA -0.144 4.197 4.340 0.001 0.000 0.244 331 R C 1.795 178.111 176.300 0.027 0.000 1.142 331 R CA 1.393 57.507 56.100 0.023 0.000 0.953 331 R CB 0.010 30.326 30.300 0.026 0.000 0.860 331 R HN 0.117 nan 8.270 nan 0.000 0.438 332 V N -0.932 119.002 119.914 0.034 0.000 3.661 332 V HA 0.094 4.215 4.120 0.001 0.000 0.271 332 V C 1.449 177.568 176.094 0.040 0.000 1.315 332 V CA 0.632 62.957 62.300 0.042 0.000 1.072 332 V CB 0.563 32.422 31.823 0.060 0.000 0.830 332 V HN 0.273 nan 8.190 nan 0.000 0.443 333 I N -0.797 119.790 120.570 0.028 0.000 4.770 333 I HA 0.548 4.718 4.170 0.001 0.000 0.327 333 I C 1.185 177.305 176.117 0.007 0.000 1.271 333 I CA 0.747 62.060 61.300 0.022 0.000 1.320 333 I CB 0.953 38.961 38.000 0.014 0.000 1.319 333 I HN 0.380 nan 8.210 nan 0.000 0.462 334 G N 2.644 111.444 108.800 -0.001 0.000 2.829 334 G HA2 -0.168 3.793 3.960 0.001 0.000 0.628 334 G HA3 -0.168 3.793 3.960 0.001 0.000 0.628 334 G C -2.360 172.516 174.900 -0.040 0.000 1.412 334 G CA -0.247 44.846 45.100 -0.011 0.000 0.864 334 G HN 0.066 nan 8.290 nan 0.000 0.544 335 P HA 0.117 nan 4.420 nan 0.000 0.249 335 P C 1.186 178.438 177.300 -0.080 0.000 1.229 335 P CA 1.547 64.591 63.100 -0.093 0.000 0.788 335 P CB 0.740 32.404 31.700 -0.060 0.000 1.072 336 S N -0.296 115.390 115.700 -0.022 0.000 2.694 336 S HA 0.077 4.548 4.470 0.001 0.000 0.225 336 S C 1.092 175.725 174.600 0.054 0.000 1.012 336 S CA -0.365 57.855 58.200 0.034 0.000 0.896 336 S CB -0.410 62.805 63.200 0.026 0.000 0.838 336 S HN 0.011 nan 8.310 nan 0.000 0.604 337 R N 1.544 122.064 120.500 0.034 0.000 2.623 337 R HA 0.223 4.564 4.340 0.001 0.000 0.271 337 R C 0.049 176.384 176.300 0.059 0.000 1.043 337 R CA -0.098 56.030 56.100 0.047 0.000 1.083 337 R CB -0.008 30.314 30.300 0.037 0.000 0.974 337 R HN 0.555 nan 8.270 nan 0.000 0.436 338 I N 5.362 125.981 120.570 0.082 0.000 2.634 338 I HA 0.161 4.332 4.170 0.001 0.000 0.284 338 I C -1.887 174.281 176.117 0.084 0.000 1.124 338 I CA -2.242 59.117 61.300 0.100 0.000 1.417 338 I CB 0.980 39.049 38.000 0.114 0.000 1.396 338 I HN 0.665 nan 8.210 nan 0.000 0.571 339 P HA 0.097 nan 4.420 nan 0.000 0.265 339 P C -1.337 176.043 177.300 0.134 0.000 1.193 339 P CA 0.004 63.154 63.100 0.084 0.000 0.765 339 P CB 0.659 32.374 31.700 0.026 0.000 0.823 340 A N 2.879 125.798 122.820 0.165 0.000 2.380 340 A HA 0.477 4.798 4.320 0.001 0.000 0.315 340 A C 1.092 178.808 177.584 0.221 0.000 1.101 340 A CA -0.817 51.318 52.037 0.163 0.000 0.771 340 A CB 0.511 19.575 19.000 0.108 0.000 1.287 340 A HN 0.696 nan 8.150 nan 0.000 0.436 341 I N 0.287 120.952 120.570 0.159 0.000 2.614 341 I HA -0.123 4.048 4.170 0.001 0.000 0.258 341 I C 1.768 177.866 176.117 -0.032 0.000 1.189 341 I CA 1.839 63.182 61.300 0.072 0.000 1.462 341 I CB -0.007 38.005 38.000 0.019 0.000 1.092 341 I HN 0.710 nan 8.210 nan 0.000 0.442 342 K N 0.423 120.833 120.400 0.017 0.000 2.504 342 K HA -0.079 4.242 4.320 0.001 0.000 0.195 342 K C 0.558 177.163 176.600 0.008 0.000 1.036 342 K CA 0.987 57.269 56.287 -0.007 0.000 0.984 342 K CB -0.316 32.191 32.500 0.011 0.000 0.788 342 K HN 0.385 nan 8.250 nan 0.000 0.488 343 D N 1.655 122.097 120.400 0.071 0.000 2.317 343 D HA -0.065 4.576 4.640 0.001 0.000 0.211 343 D C 1.809 178.173 176.300 0.106 0.000 0.966 343 D CA 0.362 54.439 54.000 0.129 0.000 0.876 343 D CB 0.011 40.950 40.800 0.233 0.000 0.927 343 D HN 0.298 nan 8.370 nan 0.000 0.519 344 R N 1.004 121.439 120.500 -0.109 0.000 2.083 344 R HA -0.188 4.153 4.340 0.001 0.000 0.237 344 R C 2.217 178.407 176.300 -0.184 0.000 1.137 344 R CA 1.519 57.395 56.100 -0.374 0.000 0.951 344 R CB 0.001 29.799 30.300 -0.836 0.000 0.851 344 R HN 0.284 nan 8.270 nan 0.000 0.434 345 Q N -0.296 119.423 119.800 -0.135 0.000 2.297 345 Q HA -0.168 4.173 4.340 0.001 0.000 0.208 345 Q C 0.840 176.830 176.000 -0.018 0.000 0.981 345 Q CA 1.584 57.341 55.803 -0.076 0.000 0.876 345 Q CB -0.025 28.683 28.738 -0.050 0.000 0.921 345 Q HN 0.476 nan 8.270 nan 0.000 0.446 346 E N -0.123 120.083 120.200 0.011 0.000 2.481 346 E HA 0.200 4.551 4.350 0.001 0.000 0.198 346 E C -0.147 176.494 176.600 0.068 0.000 1.027 346 E CA -0.084 56.341 56.400 0.041 0.000 0.900 346 E CB 0.500 30.228 29.700 0.047 0.000 0.993 346 E HN 0.329 nan 8.360 nan 0.000 0.482 347 M N 0.969 120.617 119.600 0.079 0.000 2.066 347 M HA 0.234 4.715 4.480 0.001 0.000 0.264 347 M C -2.329 174.046 176.300 0.125 0.000 0.886 347 M CA -1.734 53.644 55.300 0.130 0.000 0.810 347 M CB 1.570 34.295 32.600 0.207 0.000 1.451 347 M HN -0.172 nan 8.290 nan 0.000 0.373 348 P HA -0.082 nan 4.420 nan 0.000 0.225 348 P C 0.869 178.319 177.300 0.250 0.000 1.156 348 P CA 0.955 64.169 63.100 0.189 0.000 0.787 348 P CB 0.134 31.956 31.700 0.202 0.000 0.802 349 Y N -0.229 120.134 120.300 0.104 0.000 2.206 349 Y HA -0.056 4.494 4.550 0.001 0.000 0.292 349 Y C 2.394 178.360 175.900 0.110 0.000 1.123 349 Y CA 1.232 59.391 58.100 0.099 0.000 1.142 349 Y CB -0.812 37.690 38.460 0.071 0.000 1.006 349 Y HN -0.209 nan 8.280 nan 0.000 0.518 350 M N 0.598 120.308 119.600 0.184 0.000 2.065 350 M HA -0.198 4.282 4.480 0.001 0.000 0.259 350 M C 1.853 178.234 176.300 0.136 0.000 1.069 350 M CA 2.261 57.635 55.300 0.123 0.000 1.110 350 M CB -0.981 31.712 32.600 0.155 0.000 1.328 350 M HN 0.269 nan 8.290 nan 0.000 0.405 351 D N -0.312 120.169 120.400 0.135 0.000 2.127 351 D HA -0.188 4.453 4.640 0.001 0.000 0.190 351 D C 1.864 178.147 176.300 -0.028 0.000 1.000 351 D CA 2.362 56.332 54.000 -0.049 0.000 0.839 351 D CB -0.488 40.050 40.800 -0.437 0.000 0.955 351 D HN 0.490 nan 8.370 nan 0.000 0.446 352 A N -0.173 122.693 122.820 0.076 0.000 1.972 352 A HA -0.109 4.212 4.320 0.001 0.000 0.219 352 A C 2.663 180.236 177.584 -0.019 0.000 1.169 352 A CA 1.603 53.713 52.037 0.120 0.000 0.635 352 A CB -0.701 18.393 19.000 0.156 0.000 0.810 352 A HN 0.243 nan 8.150 nan 0.000 0.446 353 V N -0.618 119.253 119.914 -0.072 0.000 2.270 353 V HA -0.212 3.909 4.120 0.001 0.000 0.245 353 V C 2.580 178.733 176.094 0.098 0.000 1.043 353 V CA 1.913 64.199 62.300 -0.024 0.000 1.014 353 V CB -0.611 31.177 31.823 -0.058 0.000 0.645 353 V HN 0.366 nan 8.190 nan 0.000 0.447 354 V N -0.259 119.724 119.914 0.114 0.000 2.324 354 V HA -0.343 3.778 4.120 0.001 0.000 0.250 354 V C 2.315 178.449 176.094 0.068 0.000 1.060 354 V CA 2.469 64.857 62.300 0.147 0.000 1.042 354 V CB -0.853 31.102 31.823 0.220 0.000 0.650 354 V HN 0.641 nan 8.190 nan 0.000 0.450 355 H N -0.293 118.602 119.070 -0.292 0.000 2.299 355 H HA -0.111 4.445 4.556 0.001 0.000 0.302 355 H C 2.278 177.377 175.328 -0.382 0.000 1.078 355 H CA 1.776 57.405 56.048 -0.700 0.000 1.323 355 H CB -0.260 28.431 29.762 -1.784 0.000 1.381 355 H HN 0.457 nan 8.280 nan 0.000 0.498 356 E N 0.764 120.891 120.200 -0.122 0.000 2.160 356 E HA -0.120 4.231 4.350 0.001 0.000 0.195 356 E C 1.997 178.752 176.600 0.257 0.000 0.991 356 E CA 0.896 57.367 56.400 0.118 0.000 0.810 356 E CB -0.401 29.164 29.700 -0.225 0.000 0.742 356 E HN 0.464 nan 8.360 nan 0.000 0.466 357 I N 0.694 121.482 120.570 0.363 0.000 2.127 357 I HA -0.373 3.798 4.170 0.001 0.000 0.241 357 I C 2.464 178.780 176.117 0.333 0.000 1.075 357 I CA 1.802 63.387 61.300 0.474 0.000 1.334 357 I CB -0.493 37.705 38.000 0.330 0.000 1.040 357 I HN 0.300 nan 8.210 nan 0.000 0.405 358 Q N 0.110 120.044 119.800 0.224 0.000 2.124 358 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 358 Q C 2.324 178.388 176.000 0.106 0.000 0.977 358 Q CA 1.137 57.011 55.803 0.119 0.000 0.850 358 Q CB -0.404 28.396 28.738 0.103 0.000 0.901 358 Q HN 0.475 nan 8.270 nan 0.000 0.429 359 R N 0.277 120.919 120.500 0.236 0.000 2.075 359 R HA -0.130 4.211 4.340 0.001 0.000 0.232 359 R C 2.070 178.484 176.300 0.190 0.000 1.126 359 R CA 1.142 57.349 56.100 0.178 0.000 0.963 359 R CB -0.187 30.250 30.300 0.229 0.000 0.858 359 R HN 0.258 nan 8.270 nan 0.000 0.435 360 F N 1.425 121.447 119.950 0.120 0.000 2.206 360 F HA -0.059 4.469 4.527 0.001 0.000 0.298 360 F C 1.840 177.763 175.800 0.206 0.000 1.090 360 F CA 1.265 59.387 58.000 0.203 0.000 1.323 360 F CB 0.045 39.265 39.000 0.367 0.000 1.028 360 F HN 0.048 nan 8.300 nan 0.000 0.492 361 I N -1.713 118.906 120.570 0.081 0.000 3.860 361 I HA 0.190 4.361 4.170 0.001 0.000 0.319 361 I C 0.807 176.733 176.117 -0.320 0.000 1.279 361 I CA 0.668 61.812 61.300 -0.260 0.000 1.220 361 I CB -1.161 36.600 38.000 -0.399 0.000 1.027 361 I HN 0.141 nan 8.210 nan 0.000 0.428 362 T N -0.265 114.178 114.554 -0.184 0.000 3.473 362 T HA -0.254 4.097 4.350 0.001 0.000 0.403 362 T C 0.654 175.227 174.700 -0.212 0.000 0.768 362 T CA 0.983 62.966 62.100 -0.194 0.000 2.009 362 T CB -2.175 66.552 68.868 -0.235 0.000 1.715 362 T HN 0.522 nan 8.240 nan 0.000 0.666 363 L N 0.975 122.080 121.223 -0.197 0.000 2.013 363 L HA 0.077 4.418 4.340 0.001 0.000 0.212 363 L C 1.752 178.569 176.870 -0.088 0.000 1.073 363 L CA 1.901 56.665 54.840 -0.126 0.000 0.753 363 L CB -0.073 41.948 42.059 -0.063 0.000 0.890 363 L HN 0.676 nan 8.230 nan 0.000 0.432 364 V N 1.123 120.956 119.914 -0.134 0.000 2.192 364 V HA 0.201 4.322 4.120 0.001 0.000 0.264 364 V C -1.595 174.411 176.094 -0.147 0.000 1.155 364 V CA -0.780 61.429 62.300 -0.152 0.000 1.005 364 V CB 0.190 31.900 31.823 -0.189 0.000 1.201 364 V HN 0.243 nan 8.190 nan 0.000 0.468 365 P HA -0.003 nan 4.420 nan 0.000 0.222 365 P C 1.201 178.465 177.300 -0.059 0.000 1.153 365 P CA 0.867 63.898 63.100 -0.115 0.000 0.798 365 P CB 0.421 32.046 31.700 -0.125 0.000 0.796 366 S N -1.353 114.324 115.700 -0.039 0.000 2.557 366 S HA 0.132 4.603 4.470 0.001 0.000 0.223 366 S C 0.340 174.908 174.600 -0.052 0.000 0.969 366 S CA -0.298 57.915 58.200 0.023 0.000 0.927 366 S CB -0.918 62.357 63.200 0.125 0.000 0.806 366 S HN 0.153 nan 8.310 nan 0.000 0.489 367 N N 0.827 119.467 118.700 -0.100 0.000 6.190 367 N HA -0.202 4.539 4.740 0.001 0.000 0.396 367 N C -1.126 174.311 175.510 -0.122 0.000 1.008 367 N CA 0.402 53.384 53.050 -0.113 0.000 2.116 367 N CB -0.636 37.785 38.487 -0.110 0.000 0.691 367 N HN 0.171 nan 8.380 nan 0.000 0.575 368 L N 2.110 123.270 121.223 -0.104 0.000 2.350 368 L HA 0.511 4.852 4.340 0.001 0.000 0.275 368 L C -1.613 175.246 176.870 -0.018 0.000 1.099 368 L CA -1.462 53.311 54.840 -0.111 0.000 0.808 368 L CB 0.293 42.248 42.059 -0.174 0.000 1.149 368 L HN 0.461 nan 8.230 nan 0.000 0.442 369 P HA 0.137 nan 4.420 nan 0.000 0.271 369 P C -0.664 176.615 177.300 -0.036 0.000 1.233 369 P CA 0.117 63.201 63.100 -0.027 0.000 0.764 369 P CB 0.248 31.933 31.700 -0.024 0.000 0.825 370 H N 1.573 120.516 119.070 -0.211 0.000 2.495 370 H HA 0.348 4.905 4.556 0.001 0.000 0.350 370 H C -0.207 174.988 175.328 -0.221 0.000 1.202 370 H CA -0.361 55.559 56.048 -0.214 0.000 1.322 370 H CB 1.566 31.199 29.762 -0.216 0.000 1.544 370 H HN 0.436 nan 8.280 nan 0.000 0.565 371 E N 0.236 120.385 120.200 -0.085 0.000 2.248 371 E HA 0.432 4.782 4.350 0.001 0.000 0.267 371 E C -1.283 175.313 176.600 -0.006 0.000 0.877 371 E CA -0.971 55.374 56.400 -0.091 0.000 0.759 371 E CB 1.539 31.179 29.700 -0.099 0.000 1.182 371 E HN 0.714 nan 8.360 nan 0.000 0.418 372 A N 2.847 125.661 122.820 -0.011 0.000 2.491 372 A HA 0.116 4.437 4.320 0.001 0.000 0.261 372 A C 1.089 178.724 177.584 0.084 0.000 1.101 372 A CA 0.580 52.697 52.037 0.133 0.000 0.772 372 A CB 0.086 19.132 19.000 0.077 0.000 1.043 372 A HN 0.817 nan 8.150 nan 0.000 0.501 373 T N 0.779 115.400 114.554 0.112 0.000 2.901 373 T HA 0.118 4.469 4.350 0.001 0.000 0.252 373 T C 0.715 175.446 174.700 0.052 0.000 1.035 373 T CA 0.757 62.893 62.100 0.059 0.000 1.142 373 T CB -0.134 68.767 68.868 0.056 0.000 0.869 373 T HN 0.875 nan 8.240 nan 0.000 0.442 374 R N 0.675 121.214 120.500 0.065 0.000 2.621 374 R HA 0.584 4.925 4.340 0.001 0.000 0.284 374 R C -1.845 174.492 176.300 0.063 0.000 0.998 374 R CA -0.895 55.236 56.100 0.051 0.000 0.895 374 R CB 0.518 30.842 30.300 0.040 0.000 1.195 374 R HN -0.153 nan 8.270 nan 0.000 0.450 375 D N 2.006 122.438 120.400 0.053 0.000 2.752 375 D HA 0.016 4.657 4.640 0.001 0.000 0.225 375 D C -0.606 175.741 176.300 0.078 0.000 1.104 375 D CA 1.366 55.402 54.000 0.060 0.000 0.832 375 D CB 0.602 41.429 40.800 0.045 0.000 1.161 375 D HN 0.523 nan 8.370 nan 0.000 0.505 376 T N 2.959 117.576 114.554 0.106 0.000 2.909 376 T HA 0.458 4.808 4.350 0.001 0.000 0.299 376 T C -0.159 174.634 174.700 0.155 0.000 1.073 376 T CA -0.783 61.399 62.100 0.136 0.000 0.999 376 T CB 1.347 70.316 68.868 0.169 0.000 1.098 376 T HN 0.103 nan 8.240 nan 0.000 0.477 377 I N 2.985 123.655 120.570 0.167 0.000 2.330 377 I HA 0.374 4.544 4.170 0.001 0.000 0.286 377 I C -0.912 175.332 176.117 0.213 0.000 1.025 377 I CA -0.635 60.762 61.300 0.162 0.000 1.197 377 I CB 0.556 38.615 38.000 0.099 0.000 1.358 377 I HN 0.638 nan 8.210 nan 0.000 0.467 378 F N 7.747 127.718 119.950 0.035 0.000 2.388 378 F HA 0.479 5.007 4.527 0.001 0.000 0.358 378 F C 1.119 176.933 175.800 0.024 0.000 1.122 378 F CA -0.111 57.863 58.000 -0.043 0.000 1.056 378 F CB 0.339 39.286 39.000 -0.089 0.000 1.155 378 F HN 0.586 nan 8.300 nan 0.000 0.461 379 R N 2.516 122.786 120.500 -0.384 0.000 3.943 379 R HA -0.280 4.061 4.340 0.001 0.000 0.368 379 R C 1.353 177.513 176.300 -0.233 0.000 0.242 379 R CA 1.461 57.388 56.100 -0.288 0.000 1.197 379 R CB -1.798 28.363 30.300 -0.231 0.000 0.990 379 R HN 0.798 nan 8.270 nan 0.000 0.565 380 G N 0.010 108.534 108.800 -0.460 0.000 2.539 380 G HA2 0.139 4.100 3.960 0.001 0.000 0.215 380 G HA3 0.139 4.100 3.960 0.001 0.000 0.215 380 G C 0.029 174.744 174.900 -0.309 0.000 1.141 380 G CA 0.290 45.111 45.100 -0.465 0.000 0.806 380 G HN 0.287 nan 8.290 nan 0.000 0.533 381 Y N -0.267 120.086 120.300 0.088 0.000 2.335 381 Y HA 0.475 5.026 4.550 0.001 0.000 0.323 381 Y C 0.432 176.380 175.900 0.080 0.000 1.224 381 Y CA -1.402 56.746 58.100 0.080 0.000 1.241 381 Y CB 1.134 39.641 38.460 0.079 0.000 1.235 381 Y HN -0.169 nan 8.280 nan 0.000 0.492 382 L N 4.499 125.855 121.223 0.223 0.000 2.319 382 L HA 0.362 4.703 4.340 0.001 0.000 0.280 382 L C -0.938 175.996 176.870 0.106 0.000 1.099 382 L CA -0.202 54.721 54.840 0.138 0.000 0.828 382 L CB 0.228 42.344 42.059 0.095 0.000 1.150 382 L HN 0.674 nan 8.230 nan 0.000 0.442 383 I N 7.585 128.213 120.570 0.097 0.000 2.405 383 I HA 0.293 4.464 4.170 0.001 0.000 0.280 383 I C -2.072 174.067 176.117 0.036 0.000 1.027 383 I CA -1.880 59.437 61.300 0.028 0.000 1.161 383 I CB 1.533 39.552 38.000 0.032 0.000 1.300 383 I HN 0.456 nan 8.210 nan 0.000 0.463 384 P HA 0.039 nan 4.420 nan 0.000 0.272 384 P C -0.567 176.734 177.300 0.002 0.000 1.254 384 P CA -0.533 62.570 63.100 0.006 0.000 0.795 384 P CB 0.576 32.269 31.700 -0.011 0.000 1.022 385 K N 0.283 120.688 120.400 0.008 0.000 2.237 385 K HA 0.345 4.666 4.320 0.001 0.000 0.270 385 K C 1.052 177.642 176.600 -0.018 0.000 1.015 385 K CA 0.467 56.758 56.287 0.006 0.000 0.949 385 K CB -0.455 32.055 32.500 0.016 0.000 0.976 385 K HN 0.710 nan 8.250 nan 0.000 0.472 386 G N 1.927 110.713 108.800 -0.023 0.000 2.212 386 G HA2 -0.260 3.701 3.960 0.001 0.000 0.266 386 G HA3 -0.260 3.701 3.960 0.001 0.000 0.266 386 G C 0.169 175.021 174.900 -0.081 0.000 0.978 386 G CA 0.579 45.652 45.100 -0.045 0.000 0.632 386 G HN 0.664 nan 8.290 nan 0.000 0.537 387 T N 1.558 116.053 114.554 -0.099 0.000 2.831 387 T HA 0.344 4.695 4.350 0.001 0.000 0.291 387 T C 0.898 175.471 174.700 -0.212 0.000 0.981 387 T CA 0.161 62.160 62.100 -0.168 0.000 1.174 387 T CB 1.481 70.234 68.868 -0.191 0.000 0.929 387 T HN 0.406 nan 8.240 nan 0.000 0.532 388 V N 5.713 125.491 119.914 -0.226 0.000 2.529 388 V HA 0.095 4.216 4.120 0.001 0.000 0.292 388 V C 0.392 176.278 176.094 -0.347 0.000 1.028 388 V CA 0.009 62.168 62.300 -0.236 0.000 1.074 388 V CB 0.921 32.629 31.823 -0.191 0.000 0.958 388 V HN 0.615 nan 8.190 nan 0.000 0.481 389 V N 6.431 126.118 119.914 -0.377 0.000 2.417 389 V HA 0.377 4.498 4.120 0.001 0.000 0.291 389 V C -0.157 175.658 176.094 -0.464 0.000 1.024 389 V CA -0.505 61.456 62.300 -0.565 0.000 0.861 389 V CB 1.981 33.280 31.823 -0.873 0.000 0.985 389 V HN 0.565 nan 8.190 nan 0.000 0.436 390 V N 8.025 127.617 119.914 -0.535 0.000 2.275 390 V HA 0.342 4.463 4.120 0.001 0.000 0.272 390 V C -2.278 173.526 176.094 -0.483 0.000 1.028 390 V CA -1.591 60.435 62.300 -0.457 0.000 0.810 390 V CB 1.758 33.287 31.823 -0.490 0.000 1.043 390 V HN 0.756 nan 8.190 nan 0.000 0.453 391 P HA 0.180 nan 4.420 nan 0.000 0.251 391 P C 0.394 177.544 177.300 -0.249 0.000 1.718 391 P CA -0.208 62.675 63.100 -0.363 0.000 1.119 391 P CB -0.052 31.407 31.700 -0.402 0.000 1.762 392 T N 0.999 115.418 114.554 -0.226 0.000 2.831 392 T HA 0.013 4.364 4.350 0.001 0.000 0.291 392 T C 1.178 175.814 174.700 -0.106 0.000 0.981 392 T CA -0.333 61.691 62.100 -0.126 0.000 1.174 392 T CB 0.376 69.227 68.868 -0.028 0.000 0.929 392 T HN -0.079 nan 8.240 nan 0.000 0.532 393 L N 2.843 124.014 121.223 -0.087 0.000 2.068 393 L HA 0.076 4.416 4.340 0.001 0.000 0.204 393 L C 2.600 179.435 176.870 -0.060 0.000 1.076 393 L CA 1.678 56.470 54.840 -0.080 0.000 0.753 393 L CB -1.021 40.976 42.059 -0.103 0.000 0.910 393 L HN 0.928 nan 8.230 nan 0.000 0.439 394 D N -1.071 119.282 120.400 -0.078 0.000 2.221 394 D HA -0.194 4.447 4.640 0.001 0.000 0.204 394 D C 1.933 178.196 176.300 -0.060 0.000 0.982 394 D CA 1.500 55.435 54.000 -0.109 0.000 0.857 394 D CB -0.457 40.219 40.800 -0.205 0.000 0.934 394 D HN 0.401 nan 8.370 nan 0.000 0.475 395 S N 0.159 115.785 115.700 -0.123 0.000 2.399 395 S HA -0.126 4.345 4.470 0.001 0.000 0.231 395 S C 2.182 176.755 174.600 -0.045 0.000 1.022 395 S CA 1.207 59.240 58.200 -0.278 0.000 0.983 395 S CB -0.780 61.910 63.200 -0.849 0.000 0.803 395 S HN 0.210 nan 8.310 nan 0.000 0.480 396 V N 1.351 121.288 119.914 0.038 0.000 2.302 396 V HA 0.019 4.140 4.120 0.001 0.000 0.243 396 V C 2.420 178.724 176.094 0.350 0.000 1.036 396 V CA 1.128 63.545 62.300 0.195 0.000 1.020 396 V CB -0.887 31.030 31.823 0.156 0.000 0.657 396 V HN 0.360 nan 8.190 nan 0.000 0.453 397 L N -1.258 120.139 121.223 0.289 0.000 2.456 397 L HA -0.054 4.287 4.340 0.001 0.000 0.224 397 L C 1.674 178.818 176.870 0.457 0.000 1.148 397 L CA 1.700 56.753 54.840 0.354 0.000 0.825 397 L CB -0.857 41.328 42.059 0.209 0.000 0.937 397 L HN 0.403 nan 8.230 nan 0.000 0.450 398 Y N -2.044 118.352 120.300 0.161 0.000 2.612 398 Y HA 0.160 4.711 4.550 0.001 0.000 0.250 398 Y C 0.548 176.539 175.900 0.153 0.000 1.175 398 Y CA -1.119 57.056 58.100 0.124 0.000 1.205 398 Y CB 0.433 38.921 38.460 0.047 0.000 1.201 398 Y HN 0.027 nan 8.280 nan 0.000 0.532 399 D N 1.700 122.276 120.400 0.293 0.000 2.570 399 D HA -0.134 4.506 4.640 0.001 0.000 0.243 399 D C 1.031 177.334 176.300 0.005 0.000 1.171 399 D CA 0.489 54.574 54.000 0.140 0.000 0.879 399 D CB 0.549 41.418 40.800 0.116 0.000 1.143 399 D HN 0.342 nan 8.370 nan 0.000 0.511 400 N N 3.400 122.112 118.700 0.021 0.000 2.383 400 N HA -0.095 4.646 4.740 0.001 0.000 0.192 400 N C 0.691 176.159 175.510 -0.070 0.000 1.141 400 N CA 0.349 53.395 53.050 -0.007 0.000 0.851 400 N CB 0.310 38.819 38.487 0.038 0.000 0.976 400 N HN 0.401 nan 8.380 nan 0.000 0.465 401 Q N 0.743 120.463 119.800 -0.133 0.000 2.107 401 Q HA 0.013 4.354 4.340 0.001 0.000 0.195 401 Q C 1.559 177.324 176.000 -0.391 0.000 0.964 401 Q CA 1.123 56.804 55.803 -0.202 0.000 0.833 401 Q CB -0.388 28.252 28.738 -0.163 0.000 0.910 401 Q HN 0.458 nan 8.270 nan 0.000 0.465 402 E N -0.189 119.582 120.200 -0.715 0.000 2.072 402 E HA -0.066 4.285 4.350 0.001 0.000 0.191 402 E C -0.390 175.619 176.600 -0.986 0.000 0.985 402 E CA 0.753 56.434 56.400 -1.199 0.000 0.801 402 E CB 0.180 28.545 29.700 -2.224 0.000 0.750 402 E HN 0.109 nan 8.360 nan 0.000 0.452 403 F N 0.778 120.549 119.950 -0.299 0.000 2.449 403 F HA 0.402 4.930 4.527 0.002 0.000 0.344 403 F C -2.243 173.501 175.800 -0.093 0.000 1.180 403 F CA -3.345 54.522 58.000 -0.222 0.000 1.209 403 F CB 0.917 39.607 39.000 -0.517 0.000 1.440 403 F HN -0.198 nan 8.300 nan 0.000 0.526 404 P HA -0.037 nan 4.420 nan 0.000 0.264 404 P C -0.352 177.048 177.300 0.167 0.000 1.179 404 P CA 0.524 63.664 63.100 0.066 0.000 0.763 404 P CB 0.386 32.087 31.700 0.002 0.000 0.806 405 D N 2.362 122.818 120.400 0.094 0.000 2.890 405 D HA -0.158 4.482 4.640 0.001 0.000 0.226 405 D C -1.372 174.981 176.300 0.088 0.000 1.207 405 D CA 0.437 54.498 54.000 0.101 0.000 0.764 405 D CB -0.757 40.101 40.800 0.097 0.000 0.948 405 D HN 0.375 nan 8.370 nan 0.000 0.404 406 P HA -0.202 nan 4.420 nan 0.000 0.217 406 P C 1.409 178.420 177.300 -0.482 0.000 1.151 406 P CA 1.186 64.063 63.100 -0.372 0.000 0.828 406 P CB 0.231 31.725 31.700 -0.344 0.000 0.788 407 E N 1.692 121.821 120.200 -0.118 0.000 2.267 407 E HA -0.152 4.199 4.350 0.001 0.000 0.197 407 E C 0.251 177.034 176.600 0.305 0.000 0.998 407 E CA 1.057 57.533 56.400 0.128 0.000 0.830 407 E CB -0.586 29.238 29.700 0.206 0.000 0.751 407 E HN 0.290 nan 8.360 nan 0.000 0.491 408 K N 0.318 120.871 120.400 0.255 0.000 2.130 408 K HA 0.255 4.576 4.320 0.001 0.000 0.268 408 K C -0.691 176.093 176.600 0.308 0.000 0.983 408 K CA -0.874 55.608 56.287 0.326 0.000 0.893 408 K CB 0.921 33.529 32.500 0.180 0.000 1.066 408 K HN -0.043 nan 8.250 nan 0.000 0.450 409 F N 3.971 123.880 119.950 -0.068 0.000 2.462 409 F HA 0.094 4.622 4.527 0.001 0.000 0.360 409 F C -0.441 175.203 175.800 -0.259 0.000 1.134 409 F CA 0.128 57.904 58.000 -0.374 0.000 1.148 409 F CB 0.182 38.682 39.000 -0.833 0.000 1.147 409 F HN 0.215 nan 8.300 nan 0.000 0.550 410 K N 7.743 127.899 120.400 -0.407 0.000 2.668 410 K HA 0.220 4.541 4.320 0.001 0.000 0.246 410 K C -2.414 173.943 176.600 -0.406 0.000 0.976 410 K CA -1.646 54.401 56.287 -0.400 0.000 0.902 410 K CB 1.735 33.957 32.500 -0.463 0.000 1.172 410 K HN 0.210 nan 8.250 nan 0.000 0.452 411 P HA -0.207 nan 4.420 nan 0.000 0.218 411 P C 0.583 177.803 177.300 -0.135 0.000 1.146 411 P CA 1.325 64.264 63.100 -0.269 0.000 0.820 411 P CB 0.353 31.855 31.700 -0.330 0.000 0.778 412 E N -1.883 118.196 120.200 -0.201 0.000 2.267 412 E HA -0.203 4.148 4.350 0.001 0.000 0.197 412 E C 1.657 178.129 176.600 -0.213 0.000 0.998 412 E CA 0.963 57.255 56.400 -0.180 0.000 0.830 412 E CB -0.883 28.681 29.700 -0.226 0.000 0.751 412 E HN 0.517 nan 8.360 nan 0.000 0.491 413 H N -1.798 117.155 119.070 -0.194 0.000 2.422 413 H HA -0.113 4.444 4.556 0.001 0.000 0.298 413 H C 0.526 175.521 175.328 -0.555 0.000 1.098 413 H CA 1.139 56.991 56.048 -0.327 0.000 1.315 413 H CB 0.034 29.513 29.762 -0.473 0.000 1.382 413 H HN 0.160 nan 8.280 nan 0.000 0.523 414 F N -1.296 118.614 119.950 -0.067 0.000 2.668 414 F HA 0.158 4.686 4.527 0.002 0.000 0.301 414 F C 0.987 176.574 175.800 -0.356 0.000 1.106 414 F CA -0.110 57.727 58.000 -0.271 0.000 1.289 414 F CB 0.774 39.615 39.000 -0.265 0.000 1.006 414 F HN 0.070 nan 8.300 nan 0.000 0.535 415 L N -0.246 120.925 121.223 -0.088 0.000 2.577 415 L HA 0.370 4.711 4.340 0.001 0.000 0.225 415 L C 0.035 176.884 176.870 -0.036 0.000 1.053 415 L CA 0.496 55.324 54.840 -0.020 0.000 0.866 415 L CB -0.106 41.975 42.059 0.037 0.000 1.132 415 L HN 0.167 nan 8.230 nan 0.000 0.486 416 N N -0.289 118.368 118.700 -0.072 0.000 4.234 416 N HA -0.168 4.573 4.740 0.001 0.000 0.327 416 N C 0.561 176.052 175.510 -0.032 0.000 2.179 416 N CA 0.691 53.707 53.050 -0.057 0.000 2.901 416 N CB -0.074 38.390 38.487 -0.038 0.000 0.327 416 N HN 0.116 nan 8.380 nan 0.000 0.696 417 E N 0.885 121.063 120.200 -0.036 0.000 2.265 417 E HA -0.116 4.235 4.350 0.001 0.000 0.196 417 E C 0.931 177.522 176.600 -0.014 0.000 0.996 417 E CA 1.206 57.589 56.400 -0.029 0.000 0.832 417 E CB -0.266 29.414 29.700 -0.033 0.000 0.756 417 E HN 0.660 nan 8.360 nan 0.000 0.491 418 N N -0.540 118.156 118.700 -0.006 0.000 2.320 418 N HA 0.091 4.832 4.740 0.001 0.000 0.237 418 N C 0.964 176.485 175.510 0.018 0.000 1.129 418 N CA 0.453 53.505 53.050 0.004 0.000 0.854 418 N CB 0.359 38.849 38.487 0.004 0.000 1.083 418 N HN 0.061 nan 8.380 nan 0.000 0.504 419 G N 0.151 108.966 108.800 0.025 0.000 2.166 419 G HA2 -0.365 3.596 3.960 0.001 0.000 0.260 419 G HA3 -0.365 3.596 3.960 0.001 0.000 0.260 419 G C -0.048 174.902 174.900 0.083 0.000 0.986 419 G CA 0.743 45.873 45.100 0.052 0.000 0.683 419 G HN 0.709 nan 8.290 nan 0.000 0.527 420 K N -0.374 120.071 120.400 0.075 0.000 2.095 420 K HA 0.601 4.922 4.320 0.001 0.000 0.252 420 K C 0.260 176.950 176.600 0.151 0.000 0.977 420 K CA -1.077 55.275 56.287 0.108 0.000 0.900 420 K CB 0.697 33.244 32.500 0.078 0.000 1.060 420 K HN -0.015 nan 8.250 nan 0.000 0.449 421 F N 2.368 122.331 119.950 0.022 0.000 2.626 421 F HA 0.035 4.563 4.527 0.002 0.000 0.354 421 F C 0.184 176.004 175.800 0.033 0.000 1.168 421 F CA 0.924 58.928 58.000 0.007 0.000 1.368 421 F CB 0.474 39.454 39.000 -0.033 0.000 1.092 421 F HN 0.354 nan 8.300 nan 0.000 0.612 422 K N 6.259 126.173 120.400 -0.810 0.000 2.565 422 K HA 0.120 4.441 4.320 0.001 0.000 0.249 422 K C -1.795 174.428 176.600 -0.628 0.000 0.958 422 K CA -0.664 55.331 56.287 -0.487 0.000 0.806 422 K CB 1.214 33.556 32.500 -0.262 0.000 1.194 422 K HN 0.728 nan 8.250 nan 0.000 0.434 423 Y N 1.861 121.938 120.300 -0.371 0.000 2.309 423 Y HA 0.264 4.814 4.550 0.001 0.000 0.327 423 Y C -0.402 175.517 175.900 0.031 0.000 1.172 423 Y CA 0.338 58.377 58.100 -0.103 0.000 1.280 423 Y CB 1.386 39.901 38.460 0.091 0.000 1.234 423 Y HN 0.453 nan 8.280 nan 0.000 0.512 424 S N 4.709 120.275 115.700 -0.224 0.000 2.519 424 S HA 0.137 4.607 4.470 0.001 0.000 0.309 424 S C 0.328 174.923 174.600 -0.009 0.000 1.100 424 S CA -0.809 57.392 58.200 0.001 0.000 1.059 424 S CB 0.885 64.169 63.200 0.140 0.000 1.008 424 S HN 0.979 nan 8.310 nan 0.000 0.478 425 D N 2.962 123.546 120.400 0.306 0.000 2.309 425 D HA -0.096 4.545 4.640 0.001 0.000 0.212 425 D C 0.464 176.971 176.300 0.345 0.000 0.968 425 D CA 1.203 55.448 54.000 0.409 0.000 0.882 425 D CB 0.158 41.189 40.800 0.385 0.000 0.918 425 D HN 0.778 nan 8.370 nan 0.000 0.503 426 Y N -1.066 119.265 120.300 0.052 0.000 2.490 426 Y HA 0.022 4.572 4.550 0.001 0.000 0.281 426 Y C 0.596 176.721 175.900 0.376 0.000 1.174 426 Y CA -0.618 57.570 58.100 0.146 0.000 1.295 426 Y CB 0.093 38.509 38.460 -0.074 0.000 1.062 426 Y HN -0.149 nan 8.280 nan 0.000 0.522 427 F N 3.293 123.482 119.950 0.398 0.000 2.464 427 F HA 0.253 4.781 4.527 0.001 0.000 0.353 427 F C 0.001 175.950 175.800 0.248 0.000 1.191 427 F CA -0.485 57.727 58.000 0.353 0.000 1.147 427 F CB -0.108 39.116 39.000 0.373 0.000 1.294 427 F HN -0.164 nan 8.300 nan 0.000 0.583 428 K N 6.915 127.202 120.400 -0.188 0.000 3.207 428 K HA 0.207 4.528 4.320 0.001 0.000 0.166 428 K C -2.517 173.923 176.600 -0.266 0.000 1.079 428 K CA -1.182 55.020 56.287 -0.141 0.000 0.818 428 K CB 0.947 33.475 32.500 0.047 0.000 0.967 428 K HN 0.274 nan 8.250 nan 0.000 0.594 429 P HA 0.037 nan 4.420 nan 0.000 0.245 429 P C 0.303 177.272 177.300 -0.552 0.000 1.212 429 P CA 0.429 63.208 63.100 -0.534 0.000 0.774 429 P CB -0.049 31.230 31.700 -0.703 0.000 0.999 430 F N -1.453 118.384 119.950 -0.188 0.000 2.721 430 F HA 0.279 4.807 4.527 0.001 0.000 0.301 430 F C 1.351 177.113 175.800 -0.063 0.000 1.096 430 F CA 0.232 58.173 58.000 -0.097 0.000 1.308 430 F CB -0.152 38.816 39.000 -0.054 0.000 1.086 430 F HN -0.164 nan 8.300 nan 0.000 0.587 431 S N -0.620 115.123 115.700 0.073 0.000 3.833 431 S HA -0.167 4.304 4.470 0.001 0.000 0.638 431 S C -0.174 174.486 174.600 0.100 0.000 1.967 431 S CA 0.475 58.707 58.200 0.053 0.000 2.145 431 S CB -1.050 62.180 63.200 0.050 0.000 0.329 431 S HN 0.516 nan 8.310 nan 0.000 1.786 432 T N -0.560 114.044 114.554 0.085 0.000 2.711 432 T HA 0.681 5.031 4.350 0.001 0.000 0.302 432 T C 0.431 175.194 174.700 0.105 0.000 1.373 432 T CA 1.368 63.527 62.100 0.099 0.000 1.000 432 T CB 0.543 69.468 68.868 0.095 0.000 1.483 432 T HN 2.751 nan 8.240 nan 0.000 0.499 433 G N 1.786 110.650 108.800 0.107 0.000 2.484 433 G HA2 -0.171 3.790 3.960 0.001 0.000 0.225 433 G HA3 -0.171 3.790 3.960 0.001 0.000 0.225 433 G C 0.413 175.406 174.900 0.154 0.000 1.250 433 G CA 0.698 45.873 45.100 0.126 0.000 0.926 433 G HN 1.109 nan 8.290 nan 0.000 0.581 434 K N -0.002 120.517 120.400 0.199 0.000 2.296 434 K HA 0.244 4.565 4.320 0.001 0.000 0.200 434 K C 1.817 178.608 176.600 0.318 0.000 1.048 434 K CA 1.245 57.682 56.287 0.250 0.000 0.966 434 K CB 0.204 32.882 32.500 0.297 0.000 0.754 434 K HN 0.339 nan 8.250 nan 0.000 0.466 435 R N 1.472 122.114 120.500 0.237 0.000 2.586 435 R HA 0.204 4.544 4.340 0.001 0.000 0.336 435 R C -0.320 176.067 176.300 0.145 0.000 1.060 435 R CA -0.267 55.943 56.100 0.182 0.000 1.079 435 R CB 0.865 31.108 30.300 -0.096 0.000 1.317 435 R HN -0.004 nan 8.270 nan 0.000 0.568 436 V N 1.695 121.698 119.914 0.148 0.000 2.843 436 V HA -0.165 3.956 4.120 0.001 0.000 0.305 436 V C 0.867 177.020 176.094 0.098 0.000 1.120 436 V CA -0.023 62.348 62.300 0.118 0.000 1.254 436 V CB 0.369 32.251 31.823 0.099 0.000 0.901 436 V HN 0.574 nan 8.190 nan 0.000 0.503 437 C N 6.639 126.010 119.300 0.118 0.000 2.378 437 C HA 0.200 4.661 4.460 0.001 0.000 0.395 437 C C 1.811 176.828 174.990 0.046 0.000 1.476 437 C CA 0.111 59.195 59.018 0.111 0.000 1.541 437 C CB -0.940 26.969 27.740 0.282 0.000 2.524 437 C HN 1.163 nan 8.230 nan 0.000 0.595 438 A N 4.555 127.387 122.820 0.020 0.000 2.014 438 A HA 0.168 4.488 4.320 0.001 0.000 0.218 438 A C 2.110 179.676 177.584 -0.031 0.000 1.163 438 A CA 1.566 53.596 52.037 -0.011 0.000 0.652 438 A CB -0.688 18.301 19.000 -0.019 0.000 0.808 438 A HN 1.387 nan 8.150 nan 0.000 0.449 439 G N -0.826 107.967 108.800 -0.012 0.000 3.042 439 G HA2 0.099 4.060 3.960 0.001 0.000 0.212 439 G HA3 0.099 4.060 3.960 0.001 0.000 0.212 439 G C 1.018 175.894 174.900 -0.041 0.000 1.166 439 G CA 0.725 45.817 45.100 -0.013 0.000 0.767 439 G HN 0.647 nan 8.290 nan 0.000 0.546 440 E N 0.728 120.837 120.200 -0.151 0.000 2.110 440 E HA -0.232 4.119 4.350 0.001 0.000 0.225 440 E C 2.561 178.939 176.600 -0.370 0.000 1.063 440 E CA 1.914 57.977 56.400 -0.562 0.000 0.906 440 E CB -0.697 28.550 29.700 -0.755 0.000 0.795 440 E HN 0.249 nan 8.360 nan 0.000 0.479 441 G N 0.843 109.513 108.800 -0.217 0.000 2.513 441 G HA2 -0.321 3.640 3.960 0.001 0.000 0.219 441 G HA3 -0.321 3.640 3.960 0.001 0.000 0.219 441 G C 1.526 176.397 174.900 -0.049 0.000 1.160 441 G CA 1.247 46.277 45.100 -0.117 0.000 0.767 441 G HN 0.362 nan 8.290 nan 0.000 0.571 442 L N 1.179 122.390 121.223 -0.020 0.000 2.056 442 L HA 0.286 4.627 4.340 0.001 0.000 0.207 442 L C 3.043 179.958 176.870 0.075 0.000 1.078 442 L CA 2.027 56.888 54.840 0.035 0.000 0.749 442 L CB -0.801 41.280 42.059 0.037 0.000 0.901 442 L HN 0.248 nan 8.230 nan 0.000 0.433 443 A N -0.054 122.820 122.820 0.091 0.000 1.841 443 A HA -0.220 4.101 4.320 0.001 0.000 0.216 443 A C 2.344 180.039 177.584 0.186 0.000 1.199 443 A CA 1.829 53.974 52.037 0.179 0.000 0.621 443 A CB -0.652 18.556 19.000 0.347 0.000 0.835 443 A HN 0.445 nan 8.150 nan 0.000 0.445 444 R N -1.131 119.459 120.500 0.150 0.000 2.113 444 R HA -0.203 4.138 4.340 0.001 0.000 0.244 444 R C 2.247 178.626 176.300 0.131 0.000 1.142 444 R CA 1.954 58.133 56.100 0.131 0.000 0.953 444 R CB -0.861 29.442 30.300 0.005 0.000 0.860 444 R HN 0.714 nan 8.270 nan 0.000 0.438 445 M N 0.364 120.026 119.600 0.103 0.000 2.200 445 M HA -0.139 4.341 4.480 0.001 0.000 0.265 445 M C 2.048 178.466 176.300 0.196 0.000 1.066 445 M CA 1.492 56.874 55.300 0.138 0.000 1.127 445 M CB -0.044 32.614 32.600 0.096 0.000 1.379 445 M HN 0.109 nan 8.290 nan 0.000 0.420 446 E N 0.078 120.377 120.200 0.165 0.000 2.085 446 E HA -0.230 4.120 4.350 0.001 0.000 0.194 446 E C 1.752 178.458 176.600 0.177 0.000 0.994 446 E CA 1.440 57.941 56.400 0.167 0.000 0.801 446 E CB 0.017 29.807 29.700 0.149 0.000 0.743 446 E HN 0.374 nan 8.360 nan 0.000 0.453 447 L N -0.287 121.049 121.223 0.188 0.000 1.988 447 L HA -0.113 4.228 4.340 0.001 0.000 0.207 447 L C 2.199 179.179 176.870 0.183 0.000 1.071 447 L CA 1.627 56.575 54.840 0.179 0.000 0.744 447 L CB -0.852 41.317 42.059 0.183 0.000 0.893 447 L HN 0.217 nan 8.230 nan 0.000 0.433 448 F N -0.596 119.400 119.950 0.077 0.000 2.091 448 F HA -0.287 4.241 4.527 0.001 0.000 0.299 448 F C 2.153 177.997 175.800 0.073 0.000 1.103 448 F CA 1.520 59.556 58.000 0.061 0.000 1.228 448 F CB -0.194 38.828 39.000 0.036 0.000 0.984 448 F HN -0.030 nan 8.300 nan 0.000 0.477 449 L N 0.381 121.695 121.223 0.152 0.000 1.988 449 L HA -0.174 4.166 4.340 0.001 0.000 0.207 449 L C 2.415 179.291 176.870 0.010 0.000 1.071 449 L CA 1.711 56.588 54.840 0.062 0.000 0.744 449 L CB -1.338 40.845 42.059 0.208 0.000 0.893 449 L HN 0.220 nan 8.230 nan 0.000 0.433 450 L N -1.450 119.825 121.223 0.086 0.000 2.012 450 L HA -0.258 4.083 4.340 0.001 0.000 0.210 450 L C 2.502 179.414 176.870 0.069 0.000 1.073 450 L CA 0.932 55.837 54.840 0.108 0.000 0.748 450 L CB -0.707 41.438 42.059 0.143 0.000 0.891 450 L HN 0.281 nan 8.230 nan 0.000 0.431 451 L N -0.301 120.940 121.223 0.030 0.000 1.971 451 L HA -0.273 4.068 4.340 0.001 0.000 0.215 451 L C 2.695 179.538 176.870 -0.044 0.000 1.072 451 L CA 1.880 56.726 54.840 0.010 0.000 0.758 451 L CB -0.764 41.297 42.059 0.003 0.000 0.889 451 L HN 0.264 nan 8.230 nan 0.000 0.433 452 C N -0.412 118.777 119.300 -0.185 0.000 2.363 452 C HA -0.327 4.134 4.460 0.001 0.000 0.274 452 C C 3.011 177.965 174.990 -0.061 0.000 1.183 452 C CA 1.171 60.056 59.018 -0.222 0.000 1.771 452 C CB -1.645 25.828 27.740 -0.445 0.000 2.059 452 C HN 0.787 nan 8.230 nan 0.000 0.455 453 A N 0.678 123.505 122.820 0.012 0.000 1.873 453 A HA -0.166 4.155 4.320 0.001 0.000 0.218 453 A C 1.954 179.679 177.584 0.235 0.000 1.193 453 A CA 2.219 54.343 52.037 0.144 0.000 0.629 453 A CB -0.619 18.493 19.000 0.187 0.000 0.826 453 A HN 0.591 nan 8.150 nan 0.000 0.447 454 I N -0.819 119.871 120.570 0.201 0.000 2.208 454 I HA -0.199 3.971 4.170 0.001 0.000 0.245 454 I C 2.215 178.534 176.117 0.336 0.000 1.097 454 I CA 1.229 62.693 61.300 0.273 0.000 1.363 454 I CB -1.409 36.695 38.000 0.174 0.000 1.051 454 I HN 0.176 nan 8.210 nan 0.000 0.413 455 L N 0.730 122.068 121.223 0.191 0.000 2.131 455 L HA -0.115 4.225 4.340 0.001 0.000 0.206 455 L C 2.724 179.742 176.870 0.247 0.000 1.087 455 L CA 1.468 56.422 54.840 0.189 0.000 0.767 455 L CB -1.486 40.528 42.059 -0.076 0.000 0.917 455 L HN 0.425 nan 8.230 nan 0.000 0.441 456 Q N -0.812 119.035 119.800 0.078 0.000 2.197 456 Q HA -0.243 4.098 4.340 0.001 0.000 0.207 456 Q C 1.503 177.374 176.000 -0.216 0.000 0.984 456 Q CA 2.202 57.948 55.803 -0.095 0.000 0.869 456 Q CB -0.132 28.445 28.738 -0.268 0.000 0.906 456 Q HN 0.599 nan 8.270 nan 0.000 0.426 457 H N -2.349 116.783 119.070 0.103 0.000 2.750 457 H HA 0.312 4.869 4.556 0.002 0.000 0.263 457 H C -0.642 174.454 175.328 -0.388 0.000 0.964 457 H CA -0.294 55.681 56.048 -0.120 0.000 1.205 457 H CB 0.695 30.408 29.762 -0.081 0.000 1.454 457 H HN 0.076 nan 8.280 nan 0.000 0.503 458 F N 0.104 120.175 119.950 0.201 0.000 2.576 458 F HA 0.316 4.844 4.527 0.001 0.000 0.313 458 F C -0.390 175.525 175.800 0.192 0.000 1.078 458 F CA -1.131 56.969 58.000 0.166 0.000 0.921 458 F CB 1.694 40.798 39.000 0.172 0.000 1.232 458 F HN -0.138 nan 8.300 nan 0.000 0.459 459 N N 0.970 119.851 118.700 0.302 0.000 2.487 459 N HA 0.587 5.327 4.740 0.001 0.000 0.292 459 N C -1.587 174.087 175.510 0.274 0.000 1.108 459 N CA -0.559 52.637 53.050 0.244 0.000 0.956 459 N CB 0.912 39.448 38.487 0.082 0.000 1.176 459 N HN 0.228 nan 8.380 nan 0.000 0.484 460 L N 1.761 123.123 121.223 0.231 0.000 2.289 460 L HA 0.408 4.749 4.340 0.001 0.000 0.285 460 L C 0.142 177.080 176.870 0.114 0.000 1.049 460 L CA -0.038 54.902 54.840 0.166 0.000 0.804 460 L CB 0.683 42.815 42.059 0.123 0.000 1.195 460 L HN 0.430 nan 8.230 nan 0.000 0.428 461 K N 4.850 125.310 120.400 0.100 0.000 2.535 461 K HA 0.478 4.799 4.320 0.001 0.000 0.253 461 K C -2.602 174.019 176.600 0.034 0.000 0.953 461 K CA -1.676 54.653 56.287 0.069 0.000 0.863 461 K CB 2.045 34.600 32.500 0.092 0.000 1.111 461 K HN 0.240 nan 8.250 nan 0.000 0.431 462 P HA 0.069 nan 4.420 nan 0.000 0.275 462 P C 0.160 177.457 177.300 -0.006 0.000 1.228 462 P CA -0.538 62.546 63.100 -0.027 0.000 0.786 462 P CB 0.682 32.345 31.700 -0.063 0.000 0.927 463 L N 1.599 122.820 121.223 -0.004 0.000 2.592 463 L HA 0.108 4.449 4.340 0.001 0.000 0.227 463 L C 0.672 177.539 176.870 -0.005 0.000 1.127 463 L CA 0.473 55.316 54.840 0.005 0.000 0.884 463 L CB -0.909 41.158 42.059 0.013 0.000 1.065 463 L HN 0.216 nan 8.230 nan 0.000 0.457 464 V N -5.275 114.626 119.914 -0.021 0.000 2.962 464 V HA 0.484 4.605 4.120 0.001 0.000 0.313 464 V C -0.101 175.969 176.094 -0.039 0.000 1.099 464 V CA -1.404 60.879 62.300 -0.028 0.000 0.971 464 V CB 2.322 34.124 31.823 -0.035 0.000 1.028 464 V HN -0.093 nan 8.190 nan 0.000 0.430 465 D N 3.258 123.638 120.400 -0.033 0.000 2.493 465 D HA 0.137 4.778 4.640 0.001 0.000 0.240 465 D C -1.580 174.683 176.300 -0.062 0.000 1.142 465 D CA -0.795 53.183 54.000 -0.036 0.000 0.872 465 D CB 2.027 42.812 40.800 -0.025 0.000 1.173 465 D HN 0.394 nan 8.370 nan 0.000 0.467 466 P HA -0.184 nan 4.420 nan 0.000 0.220 466 P C 0.932 178.159 177.300 -0.122 0.000 1.142 466 P CA 1.192 64.223 63.100 -0.115 0.000 0.801 466 P CB 0.262 31.909 31.700 -0.089 0.000 0.764 467 K N -1.177 119.179 120.400 -0.072 0.000 2.305 467 K HA -0.011 4.310 4.320 0.001 0.000 0.199 467 K C 0.730 177.295 176.600 -0.057 0.000 1.047 467 K CA 0.934 57.189 56.287 -0.054 0.000 0.976 467 K CB -0.255 32.233 32.500 -0.021 0.000 0.765 467 K HN 0.208 nan 8.250 nan 0.000 0.474 468 D N 0.540 120.902 120.400 -0.063 0.000 2.349 468 D HA 0.130 4.771 4.640 0.001 0.000 0.214 468 D C 0.323 176.580 176.300 -0.072 0.000 1.063 468 D CA 0.047 54.016 54.000 -0.052 0.000 0.847 468 D CB 0.262 41.038 40.800 -0.040 0.000 0.933 468 D HN 0.093 nan 8.370 nan 0.000 0.513 469 I N 1.478 121.981 120.570 -0.112 0.000 2.436 469 I HA 0.008 4.179 4.170 0.001 0.000 0.289 469 I C 0.256 176.302 176.117 -0.118 0.000 1.083 469 I CA -0.156 61.056 61.300 -0.146 0.000 1.372 469 I CB 0.603 38.468 38.000 -0.225 0.000 1.408 469 I HN -0.264 nan 8.210 nan 0.000 0.516 470 D N 6.663 127.011 120.400 -0.087 0.000 2.329 470 D HA 0.190 4.831 4.640 0.001 0.000 0.232 470 D C 0.446 176.725 176.300 -0.035 0.000 1.088 470 D CA -0.390 53.587 54.000 -0.039 0.000 0.835 470 D CB 1.478 42.264 40.800 -0.023 0.000 1.078 470 D HN 0.220 nan 8.370 nan 0.000 0.495 471 L N 2.099 123.344 121.223 0.038 0.000 2.341 471 L HA 0.137 4.477 4.340 0.001 0.000 0.214 471 L C 0.755 177.739 176.870 0.190 0.000 1.115 471 L CA 0.561 55.476 54.840 0.126 0.000 0.820 471 L CB -1.083 41.167 42.059 0.318 0.000 0.944 471 L HN 0.302 nan 8.230 nan 0.000 0.452 472 S N 1.228 117.003 115.700 0.126 0.000 2.561 472 S HA 0.043 4.513 4.470 0.001 0.000 0.294 472 S C -2.119 172.539 174.600 0.097 0.000 1.294 472 S CA -0.763 57.493 58.200 0.093 0.000 1.055 472 S CB -0.210 63.015 63.200 0.041 0.000 0.819 472 S HN 0.115 nan 8.310 nan 0.000 0.503 473 P HA 0.132 nan 4.420 nan 0.000 0.269 473 P C 0.727 178.009 177.300 -0.030 0.000 1.215 473 P CA -0.272 62.899 63.100 0.119 0.000 0.780 473 P CB 0.263 31.992 31.700 0.049 0.000 0.898 474 I N -1.891 118.609 120.570 -0.117 0.000 3.228 474 I HA 0.213 4.383 4.170 0.001 0.000 0.279 474 I C 0.430 176.149 176.117 -0.663 0.000 1.221 474 I CA 0.730 61.825 61.300 -0.340 0.000 1.458 474 I CB -0.330 37.444 38.000 -0.377 0.000 1.105 474 I HN 0.201 nan 8.210 nan 0.000 0.445 475 H N 1.741 120.776 119.070 -0.058 0.000 2.851 475 H HA 0.644 5.201 4.556 0.001 0.000 0.372 475 H C -1.135 174.120 175.328 -0.121 0.000 1.158 475 H CA -0.985 54.993 56.048 -0.116 0.000 1.159 475 H CB 2.707 32.340 29.762 -0.215 0.000 1.757 475 H HN 0.018 nan 8.280 nan 0.000 0.546 476 I N 1.534 122.115 120.570 0.017 0.000 2.468 476 I HA 0.456 4.627 4.170 0.001 0.000 0.284 476 I C 0.532 176.625 176.117 -0.039 0.000 1.038 476 I CA -0.173 61.099 61.300 -0.046 0.000 1.083 476 I CB 1.901 39.861 38.000 -0.066 0.000 1.223 476 I HN 0.778 nan 8.210 nan 0.000 0.443 477 G N 3.593 112.375 108.800 -0.031 0.000 3.246 477 G HA2 0.047 4.008 3.960 0.001 0.000 0.160 477 G HA3 0.047 4.008 3.960 0.001 0.000 0.160 477 G C 0.418 175.369 174.900 0.086 0.000 1.458 477 G CA 0.014 45.125 45.100 0.018 0.000 1.139 477 G HN 0.337 nan 8.290 nan 0.000 0.750 478 F N 2.418 122.360 119.950 -0.014 0.000 2.065 478 F HA 0.203 4.730 4.527 0.001 0.000 0.298 478 F C 1.562 177.403 175.800 0.068 0.000 1.112 478 F CA 2.181 60.223 58.000 0.070 0.000 1.212 478 F CB -0.209 38.881 39.000 0.150 0.000 0.975 478 F HN 0.429 nan 8.300 nan 0.000 0.476 479 G N -2.335 106.496 108.800 0.051 0.000 3.211 479 G HA2 0.435 4.396 3.960 0.001 0.000 0.262 479 G HA3 0.435 4.396 3.960 0.001 0.000 0.262 479 G C -1.827 172.933 174.900 -0.233 0.000 1.352 479 G CA -0.368 44.649 45.100 -0.138 0.000 1.004 479 G HN 0.113 nan 8.290 nan 0.000 0.559 480 C N 0.263 119.418 119.300 -0.241 0.000 2.293 480 C HA 0.601 5.062 4.460 0.001 0.000 0.323 480 C C -0.455 174.470 174.990 -0.108 0.000 1.240 480 C CA -0.414 58.490 59.018 -0.191 0.000 1.497 480 C CB -0.820 26.778 27.740 -0.237 0.000 2.171 480 C HN 0.427 nan 8.230 nan 0.000 0.465 481 I N 7.802 128.355 120.570 -0.027 0.000 2.321 481 I HA 0.352 4.522 4.170 0.001 0.000 0.291 481 I C -1.898 174.345 176.117 0.210 0.000 0.998 481 I CA -1.881 59.471 61.300 0.087 0.000 1.227 481 I CB 1.286 39.280 38.000 -0.010 0.000 1.368 481 I HN 0.405 nan 8.210 nan 0.000 0.466 482 P HA 0.209 nan 4.420 nan 0.000 0.275 482 P C -2.631 174.609 177.300 -0.100 0.000 1.228 482 P CA -1.584 61.393 63.100 -0.206 0.000 0.786 482 P CB -0.208 31.130 31.700 -0.603 0.000 0.927 483 P HA 0.053 nan 4.420 nan 0.000 0.266 483 P C 0.165 177.486 177.300 0.036 0.000 1.195 483 P CA 0.384 63.458 63.100 -0.044 0.000 0.768 483 P CB 0.298 31.965 31.700 -0.055 0.000 0.838 484 R N 2.901 123.408 120.500 0.012 0.000 2.537 484 R HA 0.304 4.645 4.340 0.001 0.000 0.280 484 R C -0.168 176.157 176.300 0.041 0.000 1.058 484 R CA 0.172 56.255 56.100 -0.029 0.000 1.057 484 R CB -0.075 30.202 30.300 -0.039 0.000 0.973 484 R HN 0.614 nan 8.270 nan 0.000 0.438 485 Y N -1.450 118.784 120.300 -0.110 0.000 2.581 485 Y HA 0.459 5.009 4.550 0.002 0.000 0.337 485 Y C -1.204 174.613 175.900 -0.138 0.000 1.108 485 Y CA -1.554 56.474 58.100 -0.119 0.000 1.033 485 Y CB 1.275 39.648 38.460 -0.144 0.000 1.318 485 Y HN 0.474 nan 8.280 nan 0.000 0.459 486 K N 3.318 123.694 120.400 -0.041 0.000 2.211 486 K HA 0.863 5.184 4.320 0.001 0.000 0.237 486 K C -1.294 175.281 176.600 -0.041 0.000 1.002 486 K CA -0.960 55.233 56.287 -0.157 0.000 0.885 486 K CB 2.182 34.615 32.500 -0.111 0.000 1.136 486 K HN 0.756 nan 8.250 nan 0.000 0.448 487 L N -2.567 118.519 121.223 -0.227 0.000 2.765 487 L HA 0.588 4.928 4.340 0.001 0.000 0.263 487 L C -1.399 175.422 176.870 -0.082 0.000 1.068 487 L CA -1.262 53.506 54.840 -0.120 0.000 0.903 487 L CB 0.282 42.313 42.059 -0.046 0.000 1.512 487 L HN 0.832 nan 8.230 nan 0.000 0.404 488 C N 0.597 119.957 119.300 0.099 0.000 2.435 488 C HA 0.890 5.351 4.460 0.001 0.000 0.333 488 C C 0.177 175.352 174.990 0.308 0.000 1.202 488 C CA -0.496 58.681 59.018 0.264 0.000 1.830 488 C CB 1.379 29.229 27.740 0.183 0.000 2.326 488 C HN 0.752 nan 8.230 nan 0.000 0.507 489 V N 3.235 123.385 119.914 0.394 0.000 2.349 489 V HA 0.586 4.706 4.120 0.001 0.000 0.284 489 V C -0.361 175.993 176.094 0.433 0.000 1.014 489 V CA -0.347 62.165 62.300 0.353 0.000 0.826 489 V CB 0.927 32.816 31.823 0.111 0.000 1.009 489 V HN 0.747 nan 8.190 nan 0.000 0.431 490 I N 3.290 124.086 120.570 0.376 0.000 2.315 490 I HA 0.685 4.856 4.170 0.001 0.000 0.291 490 I C -2.275 173.940 176.117 0.162 0.000 1.006 490 I CA -2.470 58.980 61.300 0.251 0.000 1.265 490 I CB 1.218 39.296 38.000 0.131 0.000 1.387 490 I HN 0.332 nan 8.210 nan 0.000 0.475 491 P HA 0.036 nan 4.420 nan 0.000 0.270 491 P C -0.338 176.817 177.300 -0.243 0.000 1.216 491 P CA 0.121 62.986 63.100 -0.390 0.000 0.788 491 P CB 0.467 32.017 31.700 -0.249 0.000 0.883 492 R N -0.129 120.204 120.500 -0.278 0.000 2.748 492 R HA 0.349 4.690 4.340 0.001 0.000 0.395 492 R C -0.256 175.977 176.300 -0.111 0.000 1.128 492 R CA -0.049 55.957 56.100 -0.156 0.000 1.042 492 R CB 0.317 30.530 30.300 -0.145 0.000 1.392 492 R HN 0.471 nan 8.270 nan 0.000 0.582 493 S N 0.000 115.631 115.700 -0.116 0.000 2.498 493 S HA 0.000 4.471 4.470 0.001 0.000 0.327 493 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 493 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517