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 1lt7_1_B DATA FIRST_RESID 11 DATA SEQUENCE KGILERLNAG EIVIGDGGFV FALEKRGYXX XXXXXXXXXX XHPEAVRQLH DATA SEQUENCE REFLRAGSNV MQTFTXXXXX XXXXXXXXXX XXXXXXXXVN EAAADIARQV DATA SEQUENCE ADEGDALVAG GVSQTPSYLS AKSETEVKKV FLQQLEVFMK KNVDFLIAEY DATA SEQUENCE FEHVEEAVWA VETLIASGKP VAATMAIGPE GDLHGVPPGE AAVRLVKAGA DATA SEQUENCE SIIGVNcHFD PTISLKTVKL MKEGLEAAQL KAHLMSQPLA YHTPDANKQG DATA SEQUENCE FIDLPEFPFG LEPRVATRWD IQKYAREAYN LGVRYIGGcC GFEPYHIRAI DATA SEQUENCE AEELAPERGF LPPXXXXXXX XXXGLDMHTK PWVRARARKE YWENLRIASG DATA SEQUENCE RPYNPSMSKP D 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.579 176.600 -0.036 0.000 0.988 11 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 11 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 12 G N 2.138 110.915 108.800 -0.038 0.000 2.588 12 G HA2 0.213 4.173 3.960 -0.001 0.000 0.281 12 G HA3 0.213 4.173 3.960 -0.001 0.000 0.281 12 G C 0.672 175.507 174.900 -0.110 0.000 1.236 12 G CA -0.494 44.578 45.100 -0.046 0.000 0.969 12 G HN 0.606 nan 8.290 nan 0.000 0.504 13 I N -0.609 119.848 120.570 -0.188 0.000 2.252 13 I HA -0.072 4.098 4.170 -0.001 0.000 0.245 13 I C 2.361 178.310 176.117 -0.280 0.000 1.102 13 I CA 1.008 62.093 61.300 -0.358 0.000 1.385 13 I CB -0.104 37.371 38.000 -0.875 0.000 1.064 13 I HN 0.272 nan 8.210 nan 0.000 0.414 14 L N 0.342 121.453 121.223 -0.186 0.000 2.156 14 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 14 L C 2.376 179.197 176.870 -0.082 0.000 1.095 14 L CA 1.504 56.281 54.840 -0.104 0.000 0.770 14 L CB -1.164 40.882 42.059 -0.022 0.000 0.914 14 L HN 0.331 nan 8.230 nan 0.000 0.439 15 E N -0.726 119.428 120.200 -0.077 0.000 2.031 15 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 15 E C 2.300 178.856 176.600 -0.074 0.000 0.994 15 E CA 1.203 57.570 56.400 -0.055 0.000 0.800 15 E CB -0.107 29.566 29.700 -0.045 0.000 0.752 15 E HN 0.400 nan 8.360 nan 0.000 0.447 16 R N 0.603 121.039 120.500 -0.106 0.000 2.082 16 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 16 R C 2.543 178.758 176.300 -0.141 0.000 1.136 16 R CA 1.355 57.388 56.100 -0.111 0.000 0.935 16 R CB -0.504 29.716 30.300 -0.133 0.000 0.842 16 R HN 0.156 nan 8.270 nan 0.000 0.430 17 L N 0.782 121.855 121.223 -0.250 0.000 2.083 17 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 17 L C 1.938 178.666 176.870 -0.237 0.000 1.083 17 L CA 0.935 55.532 54.840 -0.405 0.000 0.752 17 L CB -0.508 40.998 42.059 -0.921 0.000 0.899 17 L HN 0.251 nan 8.230 nan 0.000 0.433 18 N N 0.456 119.105 118.700 -0.086 0.000 2.223 18 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 18 N C 1.578 177.108 175.510 0.034 0.000 1.016 18 N CA 1.401 54.500 53.050 0.081 0.000 0.863 18 N CB -0.149 38.377 38.487 0.066 0.000 0.983 18 N HN 0.280 nan 8.380 nan 0.000 0.429 19 A N -0.105 122.710 122.820 -0.008 0.000 2.276 19 A HA 0.407 4.726 4.320 -0.001 0.000 0.212 19 A C 1.343 178.928 177.584 0.002 0.000 1.230 19 A CA 0.580 52.616 52.037 -0.002 0.000 0.844 19 A CB -0.546 18.448 19.000 -0.010 0.000 0.860 19 A HN 0.292 nan 8.150 nan 0.000 0.486 20 G N -0.377 108.422 108.800 -0.002 0.000 2.160 20 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.251 20 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.251 20 G C -0.104 174.800 174.900 0.007 0.000 1.008 20 G CA 0.458 45.562 45.100 0.007 0.000 0.724 20 G HN 0.657 nan 8.290 nan 0.000 0.514 21 E N -0.965 119.221 120.200 -0.023 0.000 2.349 21 E HA 0.538 4.888 4.350 -0.001 0.000 0.262 21 E C 0.488 177.074 176.600 -0.024 0.000 1.088 21 E CA -0.600 55.794 56.400 -0.009 0.000 0.899 21 E CB 1.043 30.730 29.700 -0.020 0.000 1.044 21 E HN 0.320 nan 8.360 nan 0.000 0.420 22 I N 2.404 122.971 120.570 -0.005 0.000 2.297 22 I HA 0.103 4.273 4.170 -0.001 0.000 0.291 22 I C -0.685 175.387 176.117 -0.075 0.000 1.033 22 I CA -0.483 60.805 61.300 -0.019 0.000 1.253 22 I CB 1.018 39.016 38.000 -0.003 0.000 1.396 22 I HN 0.136 nan 8.210 nan 0.000 0.476 23 V N 8.152 127.978 119.914 -0.146 0.000 2.465 23 V HA 0.345 4.464 4.120 -0.001 0.000 0.279 23 V C 0.254 176.181 176.094 -0.279 0.000 1.045 23 V CA -0.377 61.770 62.300 -0.255 0.000 0.938 23 V CB 1.546 33.092 31.823 -0.461 0.000 0.986 23 V HN 0.454 nan 8.190 nan 0.000 0.467 24 I N 4.270 124.726 120.570 -0.189 0.000 2.321 24 I HA 0.474 4.644 4.170 -0.001 0.000 0.291 24 I C 1.058 177.109 176.117 -0.111 0.000 0.998 24 I CA -0.076 61.159 61.300 -0.108 0.000 1.227 24 I CB 1.470 39.459 38.000 -0.019 0.000 1.368 24 I HN 0.718 nan 8.210 nan 0.000 0.466 25 G N 3.566 112.336 108.800 -0.051 0.000 2.616 25 G HA2 0.173 4.132 3.960 -0.001 0.000 0.268 25 G HA3 0.173 4.132 3.960 -0.001 0.000 0.268 25 G C -0.234 174.675 174.900 0.014 0.000 1.213 25 G CA -0.389 44.735 45.100 0.041 0.000 0.926 25 G HN 0.757 nan 8.290 nan 0.000 0.523 26 D N -0.100 120.259 120.400 -0.067 0.000 2.973 26 D HA 0.284 4.923 4.640 -0.001 0.000 0.263 26 D C 1.411 177.387 176.300 -0.540 0.000 1.266 26 D CA 0.086 53.876 54.000 -0.349 0.000 0.975 26 D CB -0.003 40.580 40.800 -0.363 0.000 1.032 26 D HN 0.549 nan 8.370 nan 0.000 0.510 27 G N 1.739 110.395 108.800 -0.239 0.000 3.615 27 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.463 27 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.463 27 G C 0.886 175.749 174.900 -0.062 0.000 0.884 27 G CA 0.641 45.631 45.100 -0.184 0.000 0.733 27 G HN 0.709 nan 8.290 nan 0.000 1.300 28 G N -0.508 108.412 108.800 0.201 0.000 3.458 28 G HA2 0.404 4.364 3.960 -0.001 0.000 0.256 28 G HA3 0.404 4.364 3.960 -0.001 0.000 0.256 28 G C 0.623 175.751 174.900 0.381 0.000 0.938 28 G CA 0.405 45.709 45.100 0.339 0.000 1.890 28 G HN 0.468 nan 8.290 nan 0.000 0.639 29 F N 1.455 121.421 119.950 0.026 0.000 2.069 29 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 29 F C 2.376 178.248 175.800 0.120 0.000 1.113 29 F CA 1.836 59.887 58.000 0.086 0.000 1.214 29 F CB 0.099 39.099 39.000 0.001 0.000 0.978 29 F HN 0.156 nan 8.300 nan 0.000 0.474 30 V N 0.379 120.455 119.914 0.271 0.000 2.407 30 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 30 V C 2.180 178.284 176.094 0.018 0.000 1.055 30 V CA 2.002 64.338 62.300 0.060 0.000 1.049 30 V CB -1.171 30.587 31.823 -0.108 0.000 0.662 30 V HN 0.533 nan 8.190 nan 0.000 0.455 31 F N 1.852 121.830 119.950 0.047 0.000 2.134 31 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 31 F C 2.224 178.061 175.800 0.062 0.000 1.097 31 F CA 1.416 59.462 58.000 0.077 0.000 1.264 31 F CB -0.572 38.505 39.000 0.128 0.000 1.001 31 F HN 0.061 nan 8.300 nan 0.000 0.479 32 A N 0.810 123.463 122.820 -0.279 0.000 1.898 32 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 32 A C 2.398 179.778 177.584 -0.341 0.000 1.181 32 A CA 1.446 53.279 52.037 -0.340 0.000 0.620 32 A CB -1.184 17.816 19.000 0.000 0.000 0.819 32 A HN 0.524 nan 8.150 nan 0.000 0.442 33 L N -0.715 120.301 121.223 -0.344 0.000 2.046 33 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 33 L C 2.611 179.407 176.870 -0.122 0.000 1.077 33 L CA 1.890 56.592 54.840 -0.230 0.000 0.747 33 L CB -0.396 41.512 42.059 -0.252 0.000 0.896 33 L HN 0.524 nan 8.230 nan 0.000 0.432 34 E N -0.206 119.881 120.200 -0.188 0.000 2.038 34 E HA -0.311 4.039 4.350 -0.001 0.000 0.195 34 E C 2.148 178.623 176.600 -0.207 0.000 1.000 34 E CA 1.578 57.884 56.400 -0.157 0.000 0.803 34 E CB -0.032 29.582 29.700 -0.144 0.000 0.750 34 E HN 0.266 nan 8.360 nan 0.000 0.448 35 K N 0.731 120.901 120.400 -0.383 0.000 2.103 35 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 35 K C 1.755 178.240 176.600 -0.191 0.000 1.048 35 K CA 1.247 57.339 56.287 -0.325 0.000 0.930 35 K CB 0.076 32.261 32.500 -0.525 0.000 0.716 35 K HN -0.008 nan 8.250 nan 0.000 0.444 36 R N -0.812 119.592 120.500 -0.161 0.000 2.313 36 R HA 0.054 4.394 4.340 -0.001 0.000 0.199 36 R C 0.612 176.754 176.300 -0.263 0.000 0.958 36 R CA 0.591 56.629 56.100 -0.103 0.000 1.047 36 R CB 0.352 30.684 30.300 0.054 0.000 0.955 36 R HN 0.416 nan 8.270 nan 0.000 0.481 37 G N 0.763 109.408 108.800 -0.259 0.000 2.248 37 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 37 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 37 G C -0.585 173.996 174.900 -0.533 0.000 1.085 37 G CA -0.178 44.697 45.100 -0.375 0.000 0.845 37 G HN 0.266 nan 8.290 nan 0.000 0.494 53 P HA -0.138 nan 4.420 nan 0.000 0.217 53 P C 1.343 178.662 177.300 0.033 0.000 1.151 53 P CA 1.227 64.353 63.100 0.043 0.000 0.828 53 P CB 0.545 32.268 31.700 0.039 0.000 0.788 54 E N 0.535 120.750 120.200 0.025 0.000 2.118 54 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 54 E C 2.007 178.577 176.600 -0.049 0.000 0.992 54 E CA 1.667 58.075 56.400 0.014 0.000 0.804 54 E CB -1.678 28.043 29.700 0.035 0.000 0.741 54 E HN 0.190 nan 8.360 nan 0.000 0.458 55 A N 1.016 123.728 122.820 -0.180 0.000 1.930 55 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 55 A C 2.493 179.922 177.584 -0.259 0.000 1.175 55 A CA 1.362 53.150 52.037 -0.415 0.000 0.627 55 A CB -0.646 17.558 19.000 -1.326 0.000 0.815 55 A HN 0.175 nan 8.150 nan 0.000 0.443 56 V N 0.084 119.923 119.914 -0.126 0.000 2.379 56 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 56 V C 2.616 178.841 176.094 0.219 0.000 1.044 56 V CA 2.073 64.423 62.300 0.084 0.000 1.036 56 V CB -0.809 31.137 31.823 0.204 0.000 0.664 56 V HN 0.699 nan 8.190 nan 0.000 0.453 57 R N 0.199 120.808 120.500 0.181 0.000 2.081 57 R HA -0.245 4.095 4.340 -0.001 0.000 0.235 57 R C 2.369 178.781 176.300 0.187 0.000 1.131 57 R CA 1.963 58.195 56.100 0.220 0.000 0.960 57 R CB -0.279 30.098 30.300 0.127 0.000 0.856 57 R HN 0.463 nan 8.270 nan 0.000 0.436 58 Q N 0.727 120.582 119.800 0.092 0.000 2.084 58 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 58 Q C 1.898 177.937 176.000 0.065 0.000 0.978 58 Q CA 1.562 57.399 55.803 0.057 0.000 0.844 58 Q CB -0.418 28.322 28.738 0.003 0.000 0.898 58 Q HN 0.393 nan 8.270 nan 0.000 0.426 59 L N -0.104 121.147 121.223 0.046 0.000 2.027 59 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 59 L C 2.132 179.166 176.870 0.273 0.000 1.074 59 L CA 1.999 56.849 54.840 0.017 0.000 0.745 59 L CB -0.995 40.953 42.059 -0.184 0.000 0.898 59 L HN 0.367 nan 8.230 nan 0.000 0.433 60 H N 0.141 119.502 119.070 0.485 0.000 2.319 60 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 60 H C 2.450 177.969 175.328 0.319 0.000 1.097 60 H CA 1.950 58.300 56.048 0.502 0.000 1.285 60 H CB -0.032 29.917 29.762 0.312 0.000 1.368 60 H HN 0.365 nan 8.280 nan 0.000 0.495 61 R N 0.558 121.251 120.500 0.322 0.000 2.096 61 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 61 R C 2.344 178.727 176.300 0.139 0.000 1.127 61 R CA 1.210 57.424 56.100 0.190 0.000 0.968 61 R CB -0.033 30.342 30.300 0.124 0.000 0.861 61 R HN 0.512 nan 8.270 nan 0.000 0.440 62 E N -0.216 120.031 120.200 0.079 0.000 2.072 62 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 62 E C 1.747 178.328 176.600 -0.031 0.000 0.985 62 E CA 1.172 57.548 56.400 -0.040 0.000 0.801 62 E CB -0.122 29.476 29.700 -0.169 0.000 0.750 62 E HN 0.275 nan 8.360 nan 0.000 0.452 63 F N 0.591 120.636 119.950 0.159 0.000 2.134 63 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 63 F C 2.326 178.211 175.800 0.142 0.000 1.097 63 F CA 0.623 58.726 58.000 0.172 0.000 1.264 63 F CB -0.187 38.956 39.000 0.238 0.000 1.001 63 F HN 0.050 nan 8.300 nan 0.000 0.479 64 L N 0.593 122.006 121.223 0.316 0.000 2.046 64 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 64 L C 2.539 179.500 176.870 0.151 0.000 1.077 64 L CA 1.675 56.638 54.840 0.204 0.000 0.747 64 L CB -0.565 41.590 42.059 0.159 0.000 0.896 64 L HN 0.028 nan 8.230 nan 0.000 0.432 65 R N -0.540 120.033 120.500 0.122 0.000 2.120 65 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 65 R C 1.989 178.342 176.300 0.088 0.000 1.123 65 R CA 1.210 57.361 56.100 0.086 0.000 0.975 65 R CB -0.318 30.015 30.300 0.056 0.000 0.866 65 R HN 0.473 nan 8.270 nan 0.000 0.446 66 A N -0.602 122.278 122.820 0.100 0.000 2.119 66 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 66 A C 1.521 179.178 177.584 0.121 0.000 1.153 66 A CA 1.126 53.222 52.037 0.099 0.000 0.692 66 A CB -0.100 18.966 19.000 0.109 0.000 0.799 66 A HN 0.617 nan 8.150 nan 0.000 0.458 67 G N -1.937 106.951 108.800 0.148 0.000 2.227 67 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.168 67 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.168 67 G C 0.264 175.250 174.900 0.143 0.000 1.006 67 G CA 0.105 45.291 45.100 0.143 0.000 0.684 67 G HN 0.523 nan 8.290 nan 0.000 0.489 68 S N 0.146 115.952 115.700 0.177 0.000 2.560 68 S HA 0.254 4.723 4.470 -0.001 0.000 0.284 68 S C 1.036 175.691 174.600 0.092 0.000 1.327 68 S CA 0.619 58.904 58.200 0.142 0.000 1.055 68 S CB 0.780 64.104 63.200 0.206 0.000 0.868 68 S HN 0.493 nan 8.310 nan 0.000 0.506 69 N N 0.385 119.101 118.700 0.027 0.000 2.205 69 N HA 0.190 4.929 4.740 -0.001 0.000 0.201 69 N C -1.034 174.477 175.510 0.001 0.000 1.128 69 N CA -0.022 53.032 53.050 0.006 0.000 0.867 69 N CB 0.680 39.144 38.487 -0.038 0.000 0.996 69 N HN 0.236 nan 8.380 nan 0.000 0.503 70 V N 1.350 121.269 119.914 0.008 0.000 2.577 70 V HA 0.415 4.534 4.120 -0.001 0.000 0.303 70 V C -0.882 175.201 176.094 -0.019 0.000 1.042 70 V CA -0.630 61.682 62.300 0.020 0.000 0.872 70 V CB 1.966 33.839 31.823 0.083 0.000 0.998 70 V HN 0.074 nan 8.190 nan 0.000 0.423 71 M N 4.003 123.547 119.600 -0.093 0.000 2.078 71 M HA 0.465 4.945 4.480 -0.001 0.000 0.320 71 M C -0.323 175.791 176.300 -0.310 0.000 0.969 71 M CA 0.127 55.337 55.300 -0.149 0.000 0.929 71 M CB 1.477 33.939 32.600 -0.230 0.000 1.504 71 M HN 0.684 nan 8.290 nan 0.000 0.419 72 Q N 1.018 120.624 119.800 -0.324 0.000 2.221 72 Q HA 0.625 4.965 4.340 -0.001 0.000 0.242 72 Q C -0.483 175.056 176.000 -0.768 0.000 0.940 72 Q CA -0.420 55.022 55.803 -0.601 0.000 0.896 72 Q CB 1.887 30.260 28.738 -0.609 0.000 1.226 72 Q HN 0.635 nan 8.270 nan 0.000 0.463 73 T N 0.320 114.249 114.554 -1.041 0.000 2.883 73 T HA 0.737 5.087 4.350 -0.001 0.000 0.296 73 T C -1.757 172.370 174.700 -0.956 0.000 1.117 73 T CA -0.500 61.172 62.100 -0.713 0.000 1.006 73 T CB 0.676 69.383 68.868 -0.269 0.000 1.191 73 T HN 0.382 nan 8.240 nan 0.000 0.508 74 F N 0.907 120.954 119.950 0.162 0.000 2.650 74 F HA 0.705 5.231 4.527 -0.001 0.000 0.320 74 F C 0.880 176.843 175.800 0.270 0.000 1.091 74 F CA -0.020 58.146 58.000 0.278 0.000 0.962 74 F CB 1.282 40.382 39.000 0.166 0.000 1.363 74 F HN 1.038 nan 8.300 nan 0.000 0.482 100 N N 0.228 118.958 118.700 0.050 0.000 2.331 100 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 100 N C 1.340 176.887 175.510 0.061 0.000 1.019 100 N CA 1.657 54.744 53.050 0.062 0.000 0.881 100 N CB 0.082 38.575 38.487 0.010 0.000 0.972 100 N HN 0.866 nan 8.380 nan 0.000 0.435 101 E N 1.035 121.257 120.200 0.038 0.000 2.106 101 E HA -0.028 4.321 4.350 -0.001 0.000 0.192 101 E C 1.889 178.513 176.600 0.040 0.000 0.984 101 E CA 0.900 57.320 56.400 0.034 0.000 0.806 101 E CB -0.024 29.688 29.700 0.020 0.000 0.750 101 E HN 0.321 nan 8.360 nan 0.000 0.458 102 A N 1.490 124.337 122.820 0.046 0.000 1.969 102 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 102 A C 2.362 179.985 177.584 0.065 0.000 1.169 102 A CA 1.421 53.487 52.037 0.048 0.000 0.635 102 A CB -0.469 18.560 19.000 0.050 0.000 0.810 102 A HN 0.278 nan 8.150 nan 0.000 0.445 103 A N 0.138 123.011 122.820 0.089 0.000 1.858 103 A HA 0.120 4.440 4.320 -0.001 0.000 0.216 103 A C 2.528 180.145 177.584 0.056 0.000 1.190 103 A CA 2.214 54.321 52.037 0.118 0.000 0.617 103 A CB -1.121 17.978 19.000 0.166 0.000 0.827 103 A HN 1.068 nan 8.150 nan 0.000 0.443 104 A N -0.201 122.645 122.820 0.044 0.000 1.933 104 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 104 A C 1.794 179.354 177.584 -0.039 0.000 1.175 104 A CA 1.835 53.869 52.037 -0.006 0.000 0.628 104 A CB -0.589 18.442 19.000 0.052 0.000 0.814 104 A HN 0.513 nan 8.150 nan 0.000 0.444 105 D N 0.100 120.495 120.400 -0.008 0.000 2.097 105 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 105 D C 1.924 178.204 176.300 -0.032 0.000 0.989 105 D CA 1.335 55.326 54.000 -0.016 0.000 0.827 105 D CB -0.322 40.481 40.800 0.005 0.000 0.966 105 D HN 0.522 nan 8.370 nan 0.000 0.456 106 I N 1.361 121.924 120.570 -0.012 0.000 2.226 106 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 106 I C 2.588 178.624 176.117 -0.135 0.000 1.100 106 I CA 0.951 62.250 61.300 -0.003 0.000 1.374 106 I CB -0.240 37.821 38.000 0.101 0.000 1.057 106 I HN -0.085 nan 8.210 nan 0.000 0.413 107 A N 0.876 123.530 122.820 -0.275 0.000 1.883 107 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 107 A C 2.351 179.741 177.584 -0.323 0.000 1.186 107 A CA 2.168 53.859 52.037 -0.577 0.000 0.624 107 A CB -0.630 18.049 19.000 -0.535 0.000 0.822 107 A HN 0.311 nan 8.150 nan 0.000 0.444 108 R N -0.369 120.014 120.500 -0.195 0.000 2.081 108 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 108 R C 2.421 178.665 176.300 -0.092 0.000 1.131 108 R CA 1.997 58.021 56.100 -0.126 0.000 0.960 108 R CB -0.534 29.716 30.300 -0.084 0.000 0.856 108 R HN 0.691 nan 8.270 nan 0.000 0.436 109 Q N -0.118 119.636 119.800 -0.077 0.000 2.061 109 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 109 Q C 1.836 177.814 176.000 -0.037 0.000 0.984 109 Q CA 2.325 58.103 55.803 -0.042 0.000 0.846 109 Q CB 0.015 28.741 28.738 -0.019 0.000 0.902 109 Q HN 0.351 nan 8.270 nan 0.000 0.421 110 V N 0.823 120.703 119.914 -0.057 0.000 2.548 110 V HA -0.159 3.960 4.120 -0.001 0.000 0.249 110 V C 2.371 178.450 176.094 -0.026 0.000 1.055 110 V CA 1.360 63.650 62.300 -0.018 0.000 1.065 110 V CB -0.844 30.992 31.823 0.022 0.000 0.681 110 V HN 0.438 nan 8.190 nan 0.000 0.462 111 A N -0.091 122.684 122.820 -0.074 0.000 1.972 111 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 111 A C 1.835 179.401 177.584 -0.031 0.000 1.169 111 A CA 1.864 53.867 52.037 -0.055 0.000 0.635 111 A CB -0.487 18.460 19.000 -0.089 0.000 0.810 111 A HN 0.510 nan 8.150 nan 0.000 0.446 112 D N -0.164 120.217 120.400 -0.032 0.000 2.378 112 D HA -0.018 4.621 4.640 -0.001 0.000 0.227 112 D C 1.256 177.548 176.300 -0.012 0.000 1.012 112 D CA 0.616 54.603 54.000 -0.022 0.000 0.905 112 D CB -0.107 40.679 40.800 -0.022 0.000 0.895 112 D HN 0.674 nan 8.370 nan 0.000 0.532 113 E N -0.269 119.928 120.200 -0.004 0.000 2.479 113 E HA 0.283 4.633 4.350 -0.001 0.000 0.193 113 E C 1.104 177.707 176.600 0.005 0.000 1.049 113 E CA -0.136 56.267 56.400 0.005 0.000 0.870 113 E CB 0.963 30.673 29.700 0.018 0.000 0.944 113 E HN 0.116 nan 8.360 nan 0.000 0.492 114 G N 0.745 109.546 108.800 0.001 0.000 2.753 114 G HA2 0.084 4.044 3.960 -0.001 0.000 0.303 114 G HA3 0.084 4.044 3.960 -0.001 0.000 0.303 114 G C -1.596 173.296 174.900 -0.015 0.000 1.242 114 G CA -0.685 44.413 45.100 -0.002 0.000 0.810 114 G HN -0.038 nan 8.290 nan 0.000 0.515 115 D N 0.629 121.018 120.400 -0.018 0.000 2.631 115 D HA 0.602 5.242 4.640 -0.001 0.000 0.227 115 D C 0.222 176.519 176.300 -0.004 0.000 1.146 115 D CA 0.285 54.268 54.000 -0.029 0.000 1.009 115 D CB -0.039 40.723 40.800 -0.063 0.000 1.057 115 D HN 0.658 nan 8.370 nan 0.000 0.509 116 A N 2.103 124.920 122.820 -0.004 0.000 2.556 116 A HA 0.671 4.991 4.320 -0.001 0.000 0.294 116 A C -1.573 176.010 177.584 -0.001 0.000 1.091 116 A CA -0.711 51.328 52.037 0.003 0.000 0.704 116 A CB 1.187 20.194 19.000 0.012 0.000 1.300 116 A HN 0.277 nan 8.150 nan 0.000 0.406 117 L N 0.372 121.610 121.223 0.024 0.000 2.332 117 L HA 0.688 5.027 4.340 -0.001 0.000 0.269 117 L C -0.106 176.741 176.870 -0.038 0.000 1.016 117 L CA -0.842 54.026 54.840 0.048 0.000 0.809 117 L CB 1.495 43.680 42.059 0.210 0.000 1.280 117 L HN 0.443 nan 8.230 nan 0.000 0.447 118 V N 0.943 120.790 119.914 -0.111 0.000 2.417 118 V HA 0.812 4.932 4.120 -0.001 0.000 0.291 118 V C 0.044 175.858 176.094 -0.467 0.000 1.024 118 V CA -0.724 61.416 62.300 -0.267 0.000 0.861 118 V CB 1.396 33.077 31.823 -0.238 0.000 0.985 118 V HN 0.882 nan 8.190 nan 0.000 0.436 119 A N 3.455 125.859 122.820 -0.693 0.000 2.365 119 A HA 0.876 5.195 4.320 -0.001 0.000 0.318 119 A C 0.170 177.177 177.584 -0.962 0.000 1.091 119 A CA -0.297 51.096 52.037 -1.073 0.000 0.763 119 A CB 1.604 19.649 19.000 -1.591 0.000 1.248 119 A HN 1.029 nan 8.150 nan 0.000 0.442 120 G N 0.486 108.621 108.800 -1.108 0.000 2.322 120 G HA2 0.547 4.506 3.960 -0.001 0.000 0.309 120 G HA3 0.547 4.506 3.960 -0.001 0.000 0.309 120 G C 0.068 174.357 174.900 -1.018 0.000 1.121 120 G CA 0.120 44.181 45.100 -1.732 0.000 0.886 120 G HN 1.125 nan 8.290 nan 0.000 0.447 121 G N -0.344 108.091 108.800 -0.607 0.000 2.420 121 G HA2 0.722 4.681 3.960 -0.001 0.000 0.331 121 G HA3 0.722 4.681 3.960 -0.001 0.000 0.331 121 G C -0.626 174.424 174.900 0.250 0.000 1.168 121 G CA -0.429 44.609 45.100 -0.102 0.000 0.936 121 G HN 1.480 nan 8.290 nan 0.000 0.479 122 V N -0.359 119.705 119.914 0.249 0.000 2.709 122 V HA 0.910 5.029 4.120 -0.001 0.000 0.308 122 V C -0.048 176.238 176.094 0.320 0.000 1.062 122 V CA -0.407 62.080 62.300 0.311 0.000 0.901 122 V CB 1.280 33.230 31.823 0.213 0.000 1.003 122 V HN 1.174 nan 8.190 nan 0.000 0.425 123 S N 3.590 119.436 115.700 0.244 0.000 2.739 123 S HA 0.620 5.090 4.470 -0.001 0.000 0.306 123 S C -0.119 174.294 174.600 -0.311 0.000 1.115 123 S CA -0.604 57.575 58.200 -0.035 0.000 0.985 123 S CB 1.502 64.754 63.200 0.087 0.000 1.133 123 S HN 1.379 nan 8.310 nan 0.000 0.541 124 Q N 0.206 119.412 119.800 -0.991 0.000 2.386 124 Q HA 0.205 4.545 4.340 -0.001 0.000 0.282 124 Q C -0.020 175.988 176.000 0.013 0.000 1.050 124 Q CA -0.185 55.242 55.803 -0.627 0.000 0.918 124 Q CB -0.095 28.312 28.738 -0.552 0.000 1.266 124 Q HN 0.611 nan 8.270 nan 0.000 0.423 125 T N 1.793 116.454 114.554 0.180 0.000 2.919 125 T HA 0.170 4.519 4.350 -0.001 0.000 0.302 125 T C -1.501 173.282 174.700 0.138 0.000 1.031 125 T CA -1.734 60.453 62.100 0.146 0.000 1.127 125 T CB 0.645 69.568 68.868 0.092 0.000 0.952 125 T HN 0.621 nan 8.240 nan 0.000 0.540 126 P HA 0.009 nan 4.420 nan 0.000 0.236 126 P C 1.288 178.663 177.300 0.125 0.000 1.177 126 P CA 0.458 63.628 63.100 0.117 0.000 0.773 126 P CB 0.011 31.765 31.700 0.090 0.000 0.878 127 S N -1.833 113.933 115.700 0.111 0.000 2.555 127 S HA -0.161 4.308 4.470 -0.001 0.000 0.230 127 S C 1.923 176.585 174.600 0.103 0.000 0.978 127 S CA 0.005 58.256 58.200 0.085 0.000 0.934 127 S CB -1.315 61.912 63.200 0.046 0.000 0.766 127 S HN 0.053 nan 8.310 nan 0.000 0.533 128 Y N 2.954 123.290 120.300 0.061 0.000 2.263 128 Y HA 0.094 4.644 4.550 -0.001 0.000 0.292 128 Y C 1.801 177.724 175.900 0.038 0.000 1.130 128 Y CA 1.305 59.434 58.100 0.049 0.000 1.179 128 Y CB -0.348 38.127 38.460 0.025 0.000 0.998 128 Y HN 0.405 nan 8.280 nan 0.000 0.532 129 L N -2.007 119.382 121.223 0.276 0.000 2.376 129 L HA 0.107 4.447 4.340 -0.001 0.000 0.219 129 L C 1.524 178.442 176.870 0.081 0.000 1.133 129 L CA 1.526 56.486 54.840 0.200 0.000 0.816 129 L CB -0.965 41.205 42.059 0.185 0.000 0.933 129 L HN -0.084 nan 8.230 nan 0.000 0.449 130 S N 0.188 115.918 115.700 0.051 0.000 2.743 130 S HA 0.511 4.980 4.470 -0.001 0.000 0.230 130 S C 1.589 176.167 174.600 -0.037 0.000 0.950 130 S CA 0.412 58.621 58.200 0.014 0.000 0.976 130 S CB -0.259 62.954 63.200 0.021 0.000 0.779 130 S HN 0.735 nan 8.310 nan 0.000 0.487 131 A N 1.866 124.635 122.820 -0.085 0.000 2.068 131 A HA -0.346 3.974 4.320 -0.001 0.000 0.231 131 A C 0.848 178.320 177.584 -0.187 0.000 0.430 131 A CA 1.957 53.906 52.037 -0.147 0.000 1.105 131 A CB -1.989 16.964 19.000 -0.077 0.000 1.437 131 A HN 0.704 nan 8.150 nan 0.000 0.706 132 K N 0.751 121.084 120.400 -0.112 0.000 2.395 132 K HA 0.503 4.823 4.320 -0.001 0.000 0.283 132 K C -0.379 176.164 176.600 -0.096 0.000 1.068 132 K CA 0.950 57.182 56.287 -0.091 0.000 1.039 132 K CB 0.132 32.601 32.500 -0.052 0.000 0.924 132 K HN 0.523 nan 8.250 nan 0.000 0.468 133 S N 2.109 117.755 115.700 -0.089 0.000 2.548 133 S HA 0.293 4.762 4.470 -0.001 0.000 0.278 133 S C -0.790 173.803 174.600 -0.011 0.000 1.150 133 S CA -0.856 57.365 58.200 0.035 0.000 0.907 133 S CB 1.850 65.050 63.200 0.000 0.000 1.108 133 S HN 0.964 nan 8.310 nan 0.000 0.459 134 E N 0.851 120.938 120.200 -0.190 0.000 0.558 134 E HA -0.164 4.186 4.350 -0.001 0.000 0.138 134 E C 0.361 176.660 176.600 -0.502 0.000 2.522 134 E CA 0.598 56.618 56.400 -0.633 0.000 1.529 134 E CB -1.174 28.317 29.700 -0.349 0.000 0.411 134 E HN 0.494 nan 8.360 nan 0.000 0.907 135 T N 1.704 116.070 114.554 -0.313 0.000 2.821 135 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 135 T C 1.375 175.976 174.700 -0.166 0.000 1.046 135 T CA 1.562 63.532 62.100 -0.217 0.000 1.139 135 T CB -0.252 68.527 68.868 -0.148 0.000 0.871 135 T HN 0.198 nan 8.240 nan 0.000 0.454 136 E N 0.820 120.933 120.200 -0.145 0.000 2.085 136 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 136 E C 2.458 178.976 176.600 -0.136 0.000 0.994 136 E CA 0.800 57.135 56.400 -0.109 0.000 0.801 136 E CB -0.552 29.100 29.700 -0.081 0.000 0.743 136 E HN 0.333 nan 8.360 nan 0.000 0.453 137 V N 1.774 121.598 119.914 -0.149 0.000 2.261 137 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 137 V C 2.266 178.120 176.094 -0.400 0.000 1.047 137 V CA 1.814 63.968 62.300 -0.243 0.000 1.015 137 V CB -0.435 31.419 31.823 0.053 0.000 0.642 137 V HN 0.217 nan 8.190 nan 0.000 0.446 138 K N -0.118 120.174 120.400 -0.179 0.000 2.280 138 K HA -0.215 4.104 4.320 -0.001 0.000 0.202 138 K C 2.192 178.786 176.600 -0.010 0.000 1.047 138 K CA 1.177 57.455 56.287 -0.014 0.000 0.942 138 K CB -0.170 32.330 32.500 -0.001 0.000 0.739 138 K HN 0.265 nan 8.250 nan 0.000 0.457 139 K N 0.708 121.065 120.400 -0.072 0.000 2.057 139 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 139 K C 1.903 178.494 176.600 -0.014 0.000 1.050 139 K CA 0.726 56.994 56.287 -0.033 0.000 0.935 139 K CB -0.068 32.403 32.500 -0.047 0.000 0.715 139 K HN -0.106 nan 8.250 nan 0.000 0.439 140 V N 0.476 120.346 119.914 -0.073 0.000 2.261 140 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 140 V C 1.920 178.093 176.094 0.132 0.000 1.047 140 V CA 1.813 64.098 62.300 -0.025 0.000 1.015 140 V CB -0.560 31.200 31.823 -0.104 0.000 0.642 140 V HN 0.272 nan 8.190 nan 0.000 0.446 141 F N -0.878 119.140 119.950 0.114 0.000 2.120 141 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 141 F C 2.453 178.302 175.800 0.082 0.000 1.095 141 F CA 0.971 59.050 58.000 0.131 0.000 1.249 141 F CB -0.253 38.849 39.000 0.171 0.000 0.995 141 F HN 0.150 nan 8.300 nan 0.000 0.480 142 L N 0.709 122.081 121.223 0.248 0.000 2.046 142 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 142 L C 2.403 179.320 176.870 0.078 0.000 1.077 142 L CA 1.913 56.835 54.840 0.137 0.000 0.747 142 L CB -1.045 41.067 42.059 0.088 0.000 0.896 142 L HN 0.220 nan 8.230 nan 0.000 0.432 143 Q N 0.033 119.868 119.800 0.059 0.000 2.084 143 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 143 Q C 2.190 178.166 176.000 -0.040 0.000 0.978 143 Q CA 1.954 57.762 55.803 0.010 0.000 0.844 143 Q CB -0.148 28.594 28.738 0.006 0.000 0.898 143 Q HN 0.573 nan 8.270 nan 0.000 0.426 144 Q N -0.379 119.405 119.800 -0.027 0.000 2.119 144 Q HA -0.089 4.250 4.340 -0.001 0.000 0.201 144 Q C 2.112 177.937 176.000 -0.291 0.000 0.972 144 Q CA 1.077 56.752 55.803 -0.213 0.000 0.847 144 Q CB -0.213 28.480 28.738 -0.075 0.000 0.903 144 Q HN 0.411 nan 8.270 nan 0.000 0.433 145 L N 1.039 122.260 121.223 -0.004 0.000 2.127 145 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 145 L C 1.785 178.682 176.870 0.045 0.000 1.089 145 L CA 1.595 56.496 54.840 0.101 0.000 0.757 145 L CB -0.121 42.013 42.059 0.125 0.000 0.899 145 L HN 0.334 nan 8.230 nan 0.000 0.434 146 E N -1.002 119.189 120.200 -0.016 0.000 2.046 146 E HA -0.181 4.168 4.350 -0.001 0.000 0.190 146 E C 2.154 178.725 176.600 -0.048 0.000 0.982 146 E CA 1.198 57.590 56.400 -0.014 0.000 0.800 146 E CB -0.097 29.593 29.700 -0.016 0.000 0.756 146 E HN 0.306 nan 8.360 nan 0.000 0.449 147 V N 1.259 121.080 119.914 -0.155 0.000 2.282 147 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 147 V C 2.086 178.141 176.094 -0.065 0.000 1.057 147 V CA 1.839 64.032 62.300 -0.179 0.000 1.032 147 V CB -0.618 30.990 31.823 -0.358 0.000 0.645 147 V HN 0.172 nan 8.190 nan 0.000 0.447 148 F N -0.713 119.233 119.950 -0.008 0.000 2.134 148 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 148 F C 2.427 178.211 175.800 -0.027 0.000 1.097 148 F CA 1.221 59.200 58.000 -0.034 0.000 1.264 148 F CB -0.980 37.992 39.000 -0.048 0.000 1.001 148 F HN 0.091 nan 8.300 nan 0.000 0.479 149 M N -0.221 119.480 119.600 0.169 0.000 2.132 149 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 149 M C 2.295 178.634 176.300 0.065 0.000 1.065 149 M CA 1.522 56.879 55.300 0.096 0.000 1.122 149 M CB -0.491 32.153 32.600 0.072 0.000 1.365 149 M HN 0.046 nan 8.290 nan 0.000 0.411 150 K N 0.775 121.207 120.400 0.053 0.000 2.063 150 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 150 K C 1.557 178.179 176.600 0.036 0.000 1.048 150 K CA 1.270 57.576 56.287 0.032 0.000 0.928 150 K CB 0.137 32.646 32.500 0.015 0.000 0.713 150 K HN 0.130 nan 8.250 nan 0.000 0.442 151 K N 0.693 121.127 120.400 0.057 0.000 2.487 151 K HA -0.041 4.278 4.320 -0.001 0.000 0.192 151 K C 0.192 176.812 176.600 0.033 0.000 1.027 151 K CA 0.187 56.503 56.287 0.048 0.000 1.054 151 K CB -0.175 32.369 32.500 0.073 0.000 0.824 151 K HN 0.242 nan 8.250 nan 0.000 0.510 152 N N 1.249 119.973 118.700 0.041 0.000 2.696 152 N HA -0.153 4.587 4.740 -0.001 0.000 0.256 152 N C -0.269 175.238 175.510 -0.005 0.000 1.031 152 N CA 0.590 53.653 53.050 0.022 0.000 0.730 152 N CB -1.475 37.020 38.487 0.012 0.000 0.894 152 N HN 0.122 nan 8.380 nan 0.000 0.544 153 V N -2.188 117.713 119.914 -0.023 0.000 3.237 153 V HA 0.219 4.339 4.120 -0.001 0.000 0.305 153 V C 1.483 177.536 176.094 -0.068 0.000 1.096 153 V CA 0.342 62.576 62.300 -0.111 0.000 1.130 153 V CB 0.945 32.612 31.823 -0.260 0.000 1.048 153 V HN 0.235 nan 8.190 nan 0.000 0.484 154 D N 0.976 121.335 120.400 -0.068 0.000 2.162 154 D HA 0.160 4.800 4.640 -0.001 0.000 0.203 154 D C 0.320 176.753 176.300 0.220 0.000 0.967 154 D CA 1.996 56.045 54.000 0.082 0.000 0.840 154 D CB 0.279 41.177 40.800 0.163 0.000 0.972 154 D HN 0.748 nan 8.370 nan 0.000 0.482 155 F N -1.482 118.403 119.950 -0.107 0.000 2.877 155 F HA 0.533 5.059 4.527 -0.001 0.000 0.319 155 F C -2.015 173.694 175.800 -0.153 0.000 1.174 155 F CA -1.369 56.575 58.000 -0.093 0.000 0.903 155 F CB 0.975 39.944 39.000 -0.052 0.000 1.357 155 F HN -0.394 nan 8.300 nan 0.000 0.472 156 L N 1.901 123.147 121.223 0.038 0.000 2.370 156 L HA 0.707 5.046 4.340 -0.001 0.000 0.266 156 L C -1.124 175.730 176.870 -0.027 0.000 1.002 156 L CA -0.846 53.905 54.840 -0.149 0.000 0.818 156 L CB 2.414 44.434 42.059 -0.066 0.000 1.325 156 L HN 0.571 nan 8.230 nan 0.000 0.418 157 I N 1.630 122.123 120.570 -0.127 0.000 2.447 157 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 157 I C -0.054 176.056 176.117 -0.013 0.000 1.023 157 I CA -0.596 60.678 61.300 -0.044 0.000 1.083 157 I CB 2.119 40.084 38.000 -0.058 0.000 1.245 157 I HN 0.652 nan 8.210 nan 0.000 0.434 158 A N 6.721 129.524 122.820 -0.029 0.000 2.807 158 A HA 0.400 4.720 4.320 -0.001 0.000 0.307 158 A C 0.192 177.880 177.584 0.174 0.000 1.532 158 A CA -0.349 51.681 52.037 -0.012 0.000 1.215 158 A CB -0.346 18.459 19.000 -0.325 0.000 1.127 158 A HN 0.753 nan 8.150 nan 0.000 0.543 159 E N 0.370 120.745 120.200 0.292 0.000 2.267 159 E HA 0.308 4.657 4.350 -0.001 0.000 0.258 159 E C -0.838 175.961 176.600 0.332 0.000 1.074 159 E CA -1.139 55.418 56.400 0.262 0.000 0.915 159 E CB 0.773 30.599 29.700 0.210 0.000 1.186 159 E HN 0.514 nan 8.360 nan 0.000 0.439 160 Y N 0.318 120.654 120.300 0.060 0.000 2.863 160 Y HA -0.272 4.278 4.550 -0.001 0.000 0.172 160 Y C -1.430 174.275 175.900 -0.326 0.000 1.629 160 Y CA 0.346 58.392 58.100 -0.089 0.000 1.049 160 Y CB -0.793 37.602 38.460 -0.107 0.000 1.628 160 Y HN 0.356 nan 8.280 nan 0.000 0.323 161 F N 3.525 123.193 119.950 -0.469 0.000 2.617 161 F HA 0.265 4.791 4.527 -0.001 0.000 0.325 161 F C 0.643 176.144 175.800 -0.499 0.000 1.179 161 F CA -0.898 56.878 58.000 -0.373 0.000 0.965 161 F CB 1.644 40.518 39.000 -0.209 0.000 1.232 161 F HN 0.259 nan 8.300 nan 0.000 0.461 162 E N 1.089 121.027 120.200 -0.436 0.000 2.472 162 E HA 0.080 4.429 4.350 -0.001 0.000 0.196 162 E C -0.293 175.947 176.600 -0.601 0.000 1.033 162 E CA 0.279 56.362 56.400 -0.529 0.000 0.886 162 E CB 0.411 29.771 29.700 -0.568 0.000 0.944 162 E HN 0.399 nan 8.360 nan 0.000 0.492 163 H N 0.219 119.097 119.070 -0.320 0.000 2.646 163 H HA 0.127 4.683 4.556 -0.001 0.000 0.328 163 H C 0.999 176.111 175.328 -0.358 0.000 0.998 163 H CA -0.421 55.341 56.048 -0.477 0.000 1.225 163 H CB 2.051 31.364 29.762 -0.749 0.000 1.457 163 H HN -0.130 nan 8.280 nan 0.000 0.505 164 V N 2.911 122.690 119.914 -0.226 0.000 2.332 164 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 164 V C 2.171 178.099 176.094 -0.277 0.000 1.055 164 V CA 1.946 64.123 62.300 -0.205 0.000 1.038 164 V CB -0.152 31.579 31.823 -0.153 0.000 0.651 164 V HN 0.721 nan 8.190 nan 0.000 0.450 165 E N 0.816 120.816 120.200 -0.333 0.000 2.070 165 E HA -0.340 4.010 4.350 -0.001 0.000 0.197 165 E C 2.074 178.109 176.600 -0.942 0.000 1.004 165 E CA 2.012 58.100 56.400 -0.521 0.000 0.805 165 E CB -0.557 28.880 29.700 -0.438 0.000 0.744 165 E HN 0.803 nan 8.360 nan 0.000 0.451 166 E N 1.054 120.811 120.200 -0.739 0.000 2.152 166 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 166 E C 2.088 178.575 176.600 -0.187 0.000 0.983 166 E CA 0.860 56.993 56.400 -0.445 0.000 0.818 166 E CB -0.062 29.612 29.700 -0.044 0.000 0.758 166 E HN 0.256 nan 8.360 nan 0.000 0.467 167 A N 0.609 123.231 122.820 -0.329 0.000 1.883 167 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 167 A C 2.402 179.699 177.584 -0.479 0.000 1.186 167 A CA 1.588 53.190 52.037 -0.725 0.000 0.624 167 A CB -0.857 17.881 19.000 -0.437 0.000 0.822 167 A HN 0.226 nan 8.150 nan 0.000 0.444 168 V N -1.422 118.316 119.914 -0.294 0.000 2.255 168 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 168 V C 2.445 178.584 176.094 0.074 0.000 1.051 168 V CA 1.994 64.219 62.300 -0.125 0.000 1.018 168 V CB -1.051 30.722 31.823 -0.084 0.000 0.641 168 V HN 0.780 nan 8.190 nan 0.000 0.445 169 W N 0.161 121.480 121.300 0.032 0.000 2.321 169 W HA -0.201 4.458 4.660 -0.001 0.000 0.306 169 W C 2.742 179.349 176.519 0.146 0.000 1.217 169 W CA 1.570 58.997 57.345 0.137 0.000 1.257 169 W CB -1.666 27.943 29.460 0.247 0.000 1.145 169 W HN 0.321 nan 8.180 nan 0.000 0.509 170 A N 0.195 123.142 122.820 0.211 0.000 1.865 170 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 170 A C 2.235 179.704 177.584 -0.191 0.000 1.191 170 A CA 2.772 54.626 52.037 -0.305 0.000 0.623 170 A CB -1.153 17.259 19.000 -0.980 0.000 0.826 170 A HN 0.053 nan 8.150 nan 0.000 0.444 171 V N 0.145 119.949 119.914 -0.182 0.000 2.332 171 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 171 V C 2.414 178.501 176.094 -0.012 0.000 1.055 171 V CA 2.359 64.595 62.300 -0.107 0.000 1.038 171 V CB -0.954 30.803 31.823 -0.111 0.000 0.651 171 V HN 0.645 nan 8.190 nan 0.000 0.450 172 E N -0.038 120.190 120.200 0.047 0.000 2.058 172 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 172 E C 2.307 178.955 176.600 0.081 0.000 0.997 172 E CA 1.951 58.398 56.400 0.078 0.000 0.801 172 E CB -0.338 29.439 29.700 0.128 0.000 0.746 172 E HN 0.606 nan 8.360 nan 0.000 0.450 173 T N 1.405 116.031 114.554 0.119 0.000 2.708 173 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 173 T C 1.731 176.484 174.700 0.088 0.000 1.037 173 T CA 0.734 62.912 62.100 0.129 0.000 1.146 173 T CB -0.122 68.888 68.868 0.236 0.000 0.865 173 T HN -0.025 nan 8.240 nan 0.000 0.435 174 L N 1.636 122.891 121.223 0.052 0.000 2.083 174 L HA 0.065 4.405 4.340 -0.001 0.000 0.209 174 L C 2.382 179.276 176.870 0.040 0.000 1.083 174 L CA 1.218 56.082 54.840 0.040 0.000 0.752 174 L CB -1.174 40.880 42.059 -0.007 0.000 0.899 174 L HN 0.471 nan 8.230 nan 0.000 0.433 175 I N -3.436 117.151 120.570 0.029 0.000 2.756 175 I HA -0.078 4.091 4.170 -0.001 0.000 0.262 175 I C 2.143 178.280 176.117 0.034 0.000 1.225 175 I CA 1.048 62.365 61.300 0.028 0.000 1.472 175 I CB -0.756 37.255 38.000 0.019 0.000 1.094 175 I HN 0.082 nan 8.210 nan 0.000 0.454 176 A N 1.798 124.642 122.820 0.041 0.000 2.259 176 A HA -0.109 4.210 4.320 -0.001 0.000 0.212 176 A C 2.401 180.010 177.584 0.042 0.000 1.178 176 A CA 1.496 53.557 52.037 0.040 0.000 0.734 176 A CB -0.745 18.282 19.000 0.045 0.000 0.774 176 A HN 0.707 nan 8.150 nan 0.000 0.481 177 S N -2.322 113.406 115.700 0.047 0.000 2.524 177 S HA 0.362 4.831 4.470 -0.001 0.000 0.216 177 S C 1.526 176.150 174.600 0.041 0.000 0.987 177 S CA 1.083 59.312 58.200 0.049 0.000 0.909 177 S CB -0.232 63.007 63.200 0.063 0.000 0.781 177 S HN 1.807 nan 8.310 nan 0.000 0.521 178 G N 1.130 109.952 108.800 0.036 0.000 2.179 178 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 178 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 178 G C 0.012 174.932 174.900 0.034 0.000 0.977 178 G CA 0.355 45.473 45.100 0.030 0.000 0.641 178 G HN 0.507 nan 8.290 nan 0.000 0.533 179 K N 0.640 121.066 120.400 0.044 0.000 2.098 179 K HA 0.507 4.826 4.320 -0.001 0.000 0.261 179 K C -2.445 174.192 176.600 0.062 0.000 0.987 179 K CA -2.016 54.305 56.287 0.057 0.000 0.916 179 K CB 0.885 33.424 32.500 0.065 0.000 1.039 179 K HN 0.017 nan 8.250 nan 0.000 0.455 180 P HA 0.093 nan 4.420 nan 0.000 0.271 180 P C -0.806 176.556 177.300 0.104 0.000 1.216 180 P CA -0.217 62.920 63.100 0.061 0.000 0.776 180 P CB 0.597 32.308 31.700 0.019 0.000 0.881 181 V N 2.726 122.677 119.914 0.062 0.000 2.495 181 V HA 0.660 4.780 4.120 -0.001 0.000 0.298 181 V C 0.100 176.216 176.094 0.037 0.000 1.031 181 V CA -0.685 61.650 62.300 0.058 0.000 0.871 181 V CB 1.547 33.375 31.823 0.008 0.000 0.988 181 V HN 0.631 nan 8.190 nan 0.000 0.432 182 A N 3.840 126.696 122.820 0.059 0.000 2.324 182 A HA 0.964 5.283 4.320 -0.001 0.000 0.330 182 A C -0.122 177.429 177.584 -0.054 0.000 1.165 182 A CA -0.333 51.704 52.037 -0.001 0.000 0.813 182 A CB 1.428 20.438 19.000 0.016 0.000 1.197 182 A HN 1.371 nan 8.150 nan 0.000 0.484 183 A N 1.724 124.492 122.820 -0.087 0.000 2.356 183 A HA 0.829 5.148 4.320 -0.001 0.000 0.310 183 A C -0.074 177.448 177.584 -0.103 0.000 1.075 183 A CA -0.075 51.892 52.037 -0.116 0.000 0.746 183 A CB 1.034 19.943 19.000 -0.151 0.000 1.221 183 A HN 1.522 nan 8.150 nan 0.000 0.443 184 T N -0.008 114.501 114.554 -0.075 0.000 2.907 184 T HA 0.785 5.134 4.350 -0.001 0.000 0.292 184 T C -0.386 174.289 174.700 -0.042 0.000 1.043 184 T CA -0.842 61.221 62.100 -0.062 0.000 1.003 184 T CB 1.337 70.171 68.868 -0.056 0.000 1.084 184 T HN 0.451 nan 8.240 nan 0.000 0.483 185 M N 1.785 121.343 119.600 -0.070 0.000 2.383 185 M HA 0.568 5.047 4.480 -0.001 0.000 0.325 185 M C -0.118 176.086 176.300 -0.159 0.000 1.092 185 M CA -0.919 54.319 55.300 -0.105 0.000 0.961 185 M CB 1.826 34.361 32.600 -0.109 0.000 1.672 185 M HN 0.972 nan 8.290 nan 0.000 0.438 186 A N 5.468 128.096 122.820 -0.320 0.000 3.078 186 A HA 0.612 4.932 4.320 -0.001 0.000 0.279 186 A C -0.114 177.184 177.584 -0.476 0.000 1.594 186 A CA -0.380 51.327 52.037 -0.550 0.000 1.301 186 A CB -0.806 17.549 19.000 -1.076 0.000 1.162 186 A HN 0.804 nan 8.150 nan 0.000 0.585 187 I N -2.851 117.647 120.570 -0.120 0.000 2.994 187 I HA 0.931 5.101 4.170 -0.001 0.000 0.306 187 I C 0.200 176.427 176.117 0.183 0.000 1.195 187 I CA -1.093 60.238 61.300 0.052 0.000 1.001 187 I CB 1.936 39.910 38.000 -0.043 0.000 1.244 187 I HN 0.242 nan 8.210 nan 0.000 0.437 188 G N 1.751 110.666 108.800 0.193 0.000 2.938 188 G HA2 0.595 4.555 3.960 -0.001 0.000 0.258 188 G HA3 0.595 4.555 3.960 -0.001 0.000 0.258 188 G C -2.325 172.482 174.900 -0.156 0.000 1.356 188 G CA -1.551 43.441 45.100 -0.181 0.000 1.052 188 G HN 0.478 nan 8.290 nan 0.000 0.550 189 P HA -0.088 nan 4.420 nan 0.000 0.217 189 P C 1.192 178.444 177.300 -0.081 0.000 1.148 189 P CA 1.229 64.247 63.100 -0.137 0.000 0.834 189 P CB 0.227 31.836 31.700 -0.153 0.000 0.783 190 E N -0.957 119.204 120.200 -0.065 0.000 2.511 190 E HA 0.218 4.568 4.350 -0.001 0.000 0.196 190 E C 1.051 177.644 176.600 -0.012 0.000 1.066 190 E CA 0.224 56.609 56.400 -0.026 0.000 0.871 190 E CB -0.250 29.447 29.700 -0.004 0.000 0.863 190 E HN 0.182 nan 8.360 nan 0.000 0.520 191 G N 2.500 111.289 108.800 -0.019 0.000 2.685 191 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.387 191 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.387 191 G C -0.546 174.339 174.900 -0.025 0.000 1.324 191 G CA -0.377 44.709 45.100 -0.023 0.000 0.878 191 G HN 0.261 nan 8.290 nan 0.000 0.527 192 D N -0.941 119.422 120.400 -0.061 0.000 2.414 192 D HA 0.365 5.005 4.640 -0.001 0.000 0.259 192 D C 1.841 178.082 176.300 -0.098 0.000 1.269 192 D CA -0.681 53.246 54.000 -0.122 0.000 1.028 192 D CB 0.043 40.722 40.800 -0.201 0.000 1.093 192 D HN 0.381 nan 8.370 nan 0.000 0.545 193 L N -0.484 120.613 121.223 -0.210 0.000 2.551 193 L HA -0.123 4.217 4.340 -0.001 0.000 0.230 193 L C 1.600 178.572 176.870 0.169 0.000 1.163 193 L CA 1.488 56.263 54.840 -0.108 0.000 0.826 193 L CB -1.433 40.412 42.059 -0.357 0.000 0.943 193 L HN 0.521 nan 8.230 nan 0.000 0.452 194 H N -2.537 116.543 119.070 0.016 0.000 2.893 194 H HA 0.319 4.875 4.556 -0.001 0.000 0.270 194 H C 1.466 176.804 175.328 0.016 0.000 1.095 194 H CA 0.265 56.336 56.048 0.039 0.000 1.186 194 H CB 0.680 30.471 29.762 0.049 0.000 1.562 194 H HN 0.261 nan 8.280 nan 0.000 0.536 195 G N 1.415 110.283 108.800 0.113 0.000 2.141 195 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.231 195 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.231 195 G C 0.133 175.058 174.900 0.042 0.000 0.984 195 G CA 0.153 45.290 45.100 0.061 0.000 0.660 195 G HN 0.165 nan 8.290 nan 0.000 0.525 196 V N 2.403 122.341 119.914 0.039 0.000 2.439 196 V HA 0.318 4.437 4.120 -0.001 0.000 0.271 196 V C -1.231 174.855 176.094 -0.014 0.000 1.040 196 V CA -0.944 61.363 62.300 0.011 0.000 1.002 196 V CB 0.950 32.769 31.823 -0.007 0.000 1.000 196 V HN 0.167 nan 8.190 nan 0.000 0.477 197 P HA 0.186 nan 4.420 nan 0.000 0.272 197 P C -2.028 175.252 177.300 -0.034 0.000 1.223 197 P CA -1.411 61.676 63.100 -0.022 0.000 0.784 197 P CB 0.173 31.862 31.700 -0.018 0.000 0.923 198 P HA -0.218 nan 4.420 nan 0.000 0.216 198 P C 1.550 178.824 177.300 -0.043 0.000 1.153 198 P CA 2.095 65.167 63.100 -0.047 0.000 0.858 198 P CB -0.454 31.216 31.700 -0.048 0.000 0.789 199 G N -0.178 108.599 108.800 -0.037 0.000 2.459 199 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 199 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 199 G C 1.649 176.528 174.900 -0.034 0.000 1.183 199 G CA 0.823 45.903 45.100 -0.034 0.000 0.776 199 G HN 0.296 nan 8.290 nan 0.000 0.552 200 E N 0.397 120.579 120.200 -0.030 0.000 2.106 200 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 200 E C 2.836 179.413 176.600 -0.038 0.000 0.984 200 E CA 0.822 57.205 56.400 -0.028 0.000 0.806 200 E CB -0.194 29.494 29.700 -0.020 0.000 0.750 200 E HN 0.341 nan 8.360 nan 0.000 0.458 201 A N 1.352 124.144 122.820 -0.047 0.000 1.883 201 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 201 A C 2.405 179.949 177.584 -0.066 0.000 1.186 201 A CA 1.916 53.914 52.037 -0.064 0.000 0.624 201 A CB -0.805 18.151 19.000 -0.075 0.000 0.822 201 A HN 0.400 nan 8.150 nan 0.000 0.444 202 A N -0.563 122.222 122.820 -0.058 0.000 1.883 202 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 202 A C 2.259 179.812 177.584 -0.053 0.000 1.186 202 A CA 1.935 53.938 52.037 -0.057 0.000 0.624 202 A CB -1.080 17.891 19.000 -0.049 0.000 0.822 202 A HN 0.417 nan 8.150 nan 0.000 0.444 203 V N -0.048 119.839 119.914 -0.044 0.000 2.255 203 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 203 V C 2.666 178.738 176.094 -0.038 0.000 1.051 203 V CA 2.474 64.752 62.300 -0.038 0.000 1.018 203 V CB -0.823 30.982 31.823 -0.030 0.000 0.641 203 V HN 0.556 nan 8.190 nan 0.000 0.445 204 R N -0.540 119.936 120.500 -0.039 0.000 2.120 204 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 204 R C 2.233 178.503 176.300 -0.049 0.000 1.123 204 R CA 1.288 57.365 56.100 -0.038 0.000 0.975 204 R CB -0.382 29.894 30.300 -0.040 0.000 0.866 204 R HN 0.444 nan 8.270 nan 0.000 0.446 205 L N -0.247 120.936 121.223 -0.067 0.000 2.056 205 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 205 L C 2.297 179.130 176.870 -0.063 0.000 1.078 205 L CA 0.839 55.630 54.840 -0.081 0.000 0.749 205 L CB -0.388 41.610 42.059 -0.101 0.000 0.901 205 L HN 0.016 nan 8.230 nan 0.000 0.433 206 V N -0.022 119.859 119.914 -0.055 0.000 2.358 206 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 206 V C 2.461 178.533 176.094 -0.037 0.000 1.047 206 V CA 1.677 63.948 62.300 -0.048 0.000 1.035 206 V CB -0.482 31.311 31.823 -0.050 0.000 0.658 206 V HN 0.398 nan 8.190 nan 0.000 0.452 207 K N 0.212 120.594 120.400 -0.031 0.000 2.209 207 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 207 K C 2.063 178.656 176.600 -0.012 0.000 1.048 207 K CA 1.379 57.655 56.287 -0.019 0.000 0.940 207 K CB -0.311 32.181 32.500 -0.014 0.000 0.729 207 K HN 0.490 nan 8.250 nan 0.000 0.451 208 A N 0.127 122.937 122.820 -0.016 0.000 2.167 208 A HA 0.106 4.425 4.320 -0.001 0.000 0.214 208 A C 1.405 178.984 177.584 -0.009 0.000 1.151 208 A CA 1.176 53.210 52.037 -0.006 0.000 0.735 208 A CB -0.104 18.888 19.000 -0.014 0.000 0.802 208 A HN 0.435 nan 8.150 nan 0.000 0.467 209 G N -2.717 106.071 108.800 -0.019 0.000 2.183 209 G HA2 0.214 4.173 3.960 -0.001 0.000 0.168 209 G HA3 0.214 4.173 3.960 -0.001 0.000 0.168 209 G C 0.262 175.148 174.900 -0.023 0.000 1.008 209 G CA -0.006 45.084 45.100 -0.016 0.000 0.677 209 G HN 1.409 nan 8.290 nan 0.000 0.498 210 A N 0.826 123.623 122.820 -0.037 0.000 2.409 210 A HA 0.712 5.032 4.320 -0.001 0.000 0.262 210 A C 1.448 179.012 177.584 -0.033 0.000 1.113 210 A CA 1.015 53.029 52.037 -0.039 0.000 0.790 210 A CB 0.605 19.568 19.000 -0.062 0.000 1.046 210 A HN 1.515 nan 8.150 nan 0.000 0.496 211 S N 1.659 117.350 115.700 -0.015 0.000 2.535 211 S HA 0.323 4.792 4.470 -0.001 0.000 0.214 211 S C 0.222 174.833 174.600 0.017 0.000 0.980 211 S CA 0.156 58.350 58.200 -0.011 0.000 0.907 211 S CB -0.356 62.854 63.200 0.016 0.000 0.790 211 S HN 0.554 nan 8.310 nan 0.000 0.510 212 I N 2.250 122.826 120.570 0.010 0.000 2.512 212 I HA 0.515 4.685 4.170 -0.001 0.000 0.287 212 I C -1.005 175.088 176.117 -0.039 0.000 1.069 212 I CA -1.165 60.146 61.300 0.019 0.000 1.056 212 I CB 2.030 40.038 38.000 0.013 0.000 1.229 212 I HN 0.189 nan 8.210 nan 0.000 0.429 213 I N 2.716 123.261 120.570 -0.041 0.000 2.957 213 I HA 1.105 5.274 4.170 -0.001 0.000 0.310 213 I C 0.146 176.224 176.117 -0.065 0.000 1.063 213 I CA -0.250 61.011 61.300 -0.064 0.000 1.033 213 I CB 2.191 40.154 38.000 -0.061 0.000 1.230 213 I HN 0.628 nan 8.210 nan 0.000 0.447 214 G N 1.566 110.322 108.800 -0.073 0.000 2.364 214 G HA2 0.555 4.514 3.960 -0.001 0.000 0.286 214 G HA3 0.555 4.514 3.960 -0.001 0.000 0.286 214 G C -1.529 173.337 174.900 -0.056 0.000 1.241 214 G CA -0.051 45.013 45.100 -0.060 0.000 0.887 214 G HN 1.587 nan 8.290 nan 0.000 0.484 215 V N -1.023 118.866 119.914 -0.041 0.000 3.040 215 V HA 0.982 5.102 4.120 -0.001 0.000 0.312 215 V C -0.708 175.370 176.094 -0.026 0.000 1.115 215 V CA -0.053 62.228 62.300 -0.031 0.000 0.998 215 V CB 1.481 33.299 31.823 -0.009 0.000 1.042 215 V HN 1.710 nan 8.190 nan 0.000 0.433 216 N N 0.150 118.839 118.700 -0.019 0.000 3.185 216 N HA 0.332 5.072 4.740 -0.001 0.000 0.238 216 N C -0.067 175.462 175.510 0.033 0.000 1.451 216 N CA -0.346 52.699 53.050 -0.007 0.000 0.888 216 N CB 1.516 39.998 38.487 -0.008 0.000 1.413 216 N HN 1.305 nan 8.380 nan 0.000 0.511 217 c N -0.883 117.746 118.600 0.048 0.000 4.252 217 c HA -0.169 4.401 4.570 -0.001 0.000 0.285 217 c C 1.019 175.269 174.090 0.266 0.000 1.466 217 c CA 1.252 57.664 56.329 0.138 0.000 1.946 217 c CB -3.260 39.449 42.510 0.331 0.000 1.366 217 c HN 0.878 nan 8.230 nan 0.000 0.783 218 H N -3.530 115.505 119.070 -0.059 0.000 3.266 218 H HA 0.319 4.874 4.556 -0.001 0.000 0.246 218 H C 0.538 175.491 175.328 -0.626 0.000 0.998 218 H CA 0.451 56.352 56.048 -0.245 0.000 1.152 218 H CB 0.644 30.232 29.762 -0.290 0.000 1.466 218 H HN 0.449 nan 8.280 nan 0.000 0.481 219 F N 1.202 121.163 119.950 0.018 0.000 2.640 219 F HA 0.173 4.700 4.527 -0.001 0.000 0.324 219 F C -0.210 175.514 175.800 -0.126 0.000 1.077 219 F CA -1.395 56.581 58.000 -0.041 0.000 0.965 219 F CB 1.014 40.014 39.000 0.001 0.000 1.351 219 F HN 0.043 nan 8.300 nan 0.000 0.487 220 D N 0.594 121.060 120.400 0.110 0.000 2.363 220 D HA 0.148 4.787 4.640 -0.001 0.000 0.240 220 D C -2.216 174.022 176.300 -0.103 0.000 1.236 220 D CA -1.539 52.418 54.000 -0.072 0.000 0.927 220 D CB -0.068 40.681 40.800 -0.086 0.000 1.150 220 D HN 0.106 nan 8.370 nan 0.000 0.458 221 P HA -0.169 nan 4.420 nan 0.000 0.216 221 P C 1.126 178.401 177.300 -0.043 0.000 1.150 221 P CA 1.868 64.812 63.100 -0.259 0.000 0.843 221 P CB 0.006 31.483 31.700 -0.372 0.000 0.787 222 T N -0.856 113.689 114.554 -0.015 0.000 2.770 222 T HA -0.048 4.302 4.350 -0.001 0.000 0.263 222 T C 1.755 176.454 174.700 -0.001 0.000 1.039 222 T CA 1.044 63.160 62.100 0.027 0.000 1.142 222 T CB -0.810 68.082 68.868 0.039 0.000 0.868 222 T HN 0.082 nan 8.240 nan 0.000 0.435 223 I N 1.194 121.750 120.570 -0.024 0.000 2.394 223 I HA -0.121 4.049 4.170 -0.001 0.000 0.251 223 I C 2.606 178.654 176.117 -0.115 0.000 1.136 223 I CA 0.720 61.953 61.300 -0.111 0.000 1.425 223 I CB -0.323 37.563 38.000 -0.190 0.000 1.079 223 I HN 0.173 nan 8.210 nan 0.000 0.425 224 S N 1.084 116.767 115.700 -0.028 0.000 2.356 224 S HA -0.093 4.376 4.470 -0.001 0.000 0.223 224 S C 2.001 176.603 174.600 0.005 0.000 1.032 224 S CA 1.212 59.412 58.200 -0.000 0.000 1.005 224 S CB -0.340 62.865 63.200 0.009 0.000 0.867 224 S HN 0.359 nan 8.310 nan 0.000 0.449 225 L N 0.935 122.181 121.223 0.037 0.000 2.141 225 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 225 L C 2.388 179.265 176.870 0.011 0.000 1.094 225 L CA 1.065 55.939 54.840 0.057 0.000 0.763 225 L CB -0.398 41.724 42.059 0.106 0.000 0.908 225 L HN 0.254 nan 8.230 nan 0.000 0.437 226 K N -0.528 119.862 120.400 -0.017 0.000 2.097 226 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 226 K C 2.072 178.641 176.600 -0.053 0.000 1.050 226 K CA 1.658 57.922 56.287 -0.039 0.000 0.938 226 K CB -0.113 32.350 32.500 -0.062 0.000 0.718 226 K HN 0.252 nan 8.250 nan 0.000 0.442 227 T N 0.705 115.217 114.554 -0.069 0.000 2.777 227 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 227 T C 1.923 176.598 174.700 -0.042 0.000 1.040 227 T CA 1.071 63.129 62.100 -0.070 0.000 1.141 227 T CB -0.108 68.712 68.868 -0.081 0.000 0.868 227 T HN -0.060 nan 8.240 nan 0.000 0.444 228 V N 1.588 121.488 119.914 -0.023 0.000 2.490 228 V HA -0.150 3.970 4.120 -0.001 0.000 0.250 228 V C 2.472 178.555 176.094 -0.018 0.000 1.061 228 V CA 1.480 63.772 62.300 -0.014 0.000 1.064 228 V CB -0.534 31.294 31.823 0.009 0.000 0.670 228 V HN 0.438 nan 8.190 nan 0.000 0.461 229 K N -0.371 120.018 120.400 -0.018 0.000 2.057 229 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 229 K C 2.106 178.690 176.600 -0.027 0.000 1.050 229 K CA 1.249 57.524 56.287 -0.020 0.000 0.935 229 K CB -0.110 32.380 32.500 -0.018 0.000 0.715 229 K HN 0.236 nan 8.250 nan 0.000 0.439 230 L N 1.182 122.386 121.223 -0.032 0.000 2.017 230 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 230 L C 2.295 179.145 176.870 -0.034 0.000 1.073 230 L CA 1.668 56.487 54.840 -0.035 0.000 0.745 230 L CB -0.768 41.266 42.059 -0.042 0.000 0.894 230 L HN 0.317 nan 8.230 nan 0.000 0.432 231 M N -1.000 118.579 119.600 -0.036 0.000 2.080 231 M HA -0.270 4.209 4.480 -0.001 0.000 0.260 231 M C 2.267 178.546 176.300 -0.035 0.000 1.068 231 M CA 1.642 56.920 55.300 -0.037 0.000 1.109 231 M CB -0.525 32.052 32.600 -0.039 0.000 1.342 231 M HN 0.184 nan 8.290 nan 0.000 0.405 232 K N 0.832 121.213 120.400 -0.031 0.000 2.103 232 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 232 K C 1.525 178.106 176.600 -0.032 0.000 1.048 232 K CA 1.576 57.844 56.287 -0.032 0.000 0.930 232 K CB 0.023 32.506 32.500 -0.028 0.000 0.716 232 K HN 0.413 nan 8.250 nan 0.000 0.444 233 E N -0.891 119.292 120.200 -0.029 0.000 2.208 233 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 233 E C 1.886 178.470 176.600 -0.027 0.000 0.988 233 E CA 0.721 57.105 56.400 -0.027 0.000 0.828 233 E CB 0.022 29.707 29.700 -0.025 0.000 0.763 233 E HN 0.507 nan 8.360 nan 0.000 0.478 234 G N 1.273 110.055 108.800 -0.030 0.000 2.402 234 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 234 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 234 G C 1.566 176.447 174.900 -0.031 0.000 1.162 234 G CA 0.296 45.378 45.100 -0.029 0.000 0.777 234 G HN 0.075 nan 8.290 nan 0.000 0.539 235 L N 0.137 121.339 121.223 -0.035 0.000 2.046 235 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 235 L C 2.898 179.747 176.870 -0.035 0.000 1.077 235 L CA 1.266 56.084 54.840 -0.038 0.000 0.747 235 L CB -0.489 41.543 42.059 -0.045 0.000 0.896 235 L HN 0.302 nan 8.230 nan 0.000 0.432 236 E N 0.383 120.563 120.200 -0.033 0.000 2.023 236 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 236 E C 2.307 178.891 176.600 -0.026 0.000 1.003 236 E CA 1.303 57.685 56.400 -0.030 0.000 0.809 236 E CB -0.267 29.415 29.700 -0.029 0.000 0.755 236 E HN 0.487 nan 8.360 nan 0.000 0.449 237 A N 1.161 123.967 122.820 -0.024 0.000 1.986 237 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 237 A C 2.185 179.757 177.584 -0.020 0.000 1.171 237 A CA 1.747 53.772 52.037 -0.020 0.000 0.640 237 A CB -0.429 18.560 19.000 -0.019 0.000 0.811 237 A HN 0.283 nan 8.150 nan 0.000 0.451 238 A N -1.693 121.114 122.820 -0.023 0.000 2.345 238 A HA 0.356 4.675 4.320 -0.001 0.000 0.225 238 A C 0.741 178.311 177.584 -0.024 0.000 1.243 238 A CA 0.541 52.565 52.037 -0.022 0.000 0.875 238 A CB -0.420 18.566 19.000 -0.023 0.000 0.929 238 A HN 0.562 nan 8.150 nan 0.000 0.502 239 Q N -0.974 118.811 119.800 -0.026 0.000 2.453 239 Q HA -0.185 4.155 4.340 -0.001 0.000 0.294 239 Q C -0.746 175.234 176.000 -0.033 0.000 1.295 239 Q CA 0.711 56.497 55.803 -0.028 0.000 0.853 239 Q CB -1.790 26.934 28.738 -0.023 0.000 1.193 239 Q HN 0.680 nan 8.270 nan 0.000 0.461 240 L N -0.295 120.905 121.223 -0.038 0.000 2.319 240 L HA 0.622 4.961 4.340 -0.001 0.000 0.267 240 L C 0.087 176.922 176.870 -0.059 0.000 1.011 240 L CA -0.947 53.866 54.840 -0.046 0.000 0.818 240 L CB 1.831 43.864 42.059 -0.043 0.000 1.316 240 L HN -0.034 nan 8.230 nan 0.000 0.432 241 K N 1.010 121.365 120.400 -0.075 0.000 2.422 241 K HA 0.884 5.203 4.320 -0.001 0.000 0.251 241 K C -1.359 175.159 176.600 -0.137 0.000 0.933 241 K CA -0.601 55.624 56.287 -0.104 0.000 0.798 241 K CB 2.600 35.032 32.500 -0.113 0.000 1.238 241 K HN 0.675 nan 8.250 nan 0.000 0.428 242 A N 1.730 124.451 122.820 -0.165 0.000 2.605 242 A HA 0.434 4.753 4.320 -0.001 0.000 0.294 242 A C -1.697 175.778 177.584 -0.182 0.000 1.062 242 A CA -0.834 51.091 52.037 -0.187 0.000 0.682 242 A CB 0.534 19.476 19.000 -0.096 0.000 1.278 242 A HN 0.838 nan 8.150 nan 0.000 0.410 243 H N -0.051 118.998 119.070 -0.035 0.000 2.615 243 H HA 0.601 5.157 4.556 -0.001 0.000 0.363 243 H C -0.327 174.985 175.328 -0.026 0.000 1.148 243 H CA 0.241 56.273 56.048 -0.026 0.000 1.401 243 H CB 0.771 30.521 29.762 -0.019 0.000 1.461 243 H HN 0.513 nan 8.280 nan 0.000 0.588 244 L N 3.264 124.559 121.223 0.121 0.000 2.334 244 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 244 L C -0.213 176.694 176.870 0.062 0.000 1.013 244 L CA -0.745 54.126 54.840 0.051 0.000 0.816 244 L CB 1.394 43.469 42.059 0.026 0.000 1.278 244 L HN 0.612 nan 8.230 nan 0.000 0.431 245 M N 1.067 120.672 119.600 0.008 0.000 2.575 245 M HA 0.808 5.288 4.480 -0.001 0.000 0.284 245 M C -1.344 174.953 176.300 -0.006 0.000 1.253 245 M CA -0.458 54.840 55.300 -0.002 0.000 0.861 245 M CB 2.641 35.086 32.600 -0.258 0.000 1.733 245 M HN 0.492 nan 8.290 nan 0.000 0.462 246 S N 0.986 116.716 115.700 0.049 0.000 2.572 246 S HA 0.503 4.973 4.470 -0.001 0.000 0.274 246 S C -1.314 173.313 174.600 0.046 0.000 1.150 246 S CA -0.744 57.496 58.200 0.068 0.000 0.944 246 S CB 1.759 65.071 63.200 0.187 0.000 1.071 246 S HN 0.857 nan 8.310 nan 0.000 0.479 247 Q N 2.179 121.945 119.800 -0.057 0.000 2.943 247 Q HA 0.349 4.689 4.340 -0.001 0.000 0.327 247 Q C -2.612 173.264 176.000 -0.206 0.000 0.937 247 Q CA -1.770 53.932 55.803 -0.168 0.000 0.914 247 Q CB 1.676 30.338 28.738 -0.126 0.000 1.339 247 Q HN 0.551 nan 8.270 nan 0.000 0.417 248 P HA 0.081 nan 4.420 nan 0.000 0.275 248 P C -0.165 177.035 177.300 -0.166 0.000 1.266 248 P CA -0.361 62.610 63.100 -0.215 0.000 0.793 248 P CB 1.337 32.845 31.700 -0.320 0.000 1.074 249 L N 0.200 121.319 121.223 -0.174 0.000 2.464 249 L HA 0.224 4.563 4.340 -0.001 0.000 0.264 249 L C 1.748 178.460 176.870 -0.262 0.000 1.199 249 L CA -0.374 54.312 54.840 -0.257 0.000 0.818 249 L CB 0.061 41.886 42.059 -0.390 0.000 1.102 249 L HN 0.410 nan 8.230 nan 0.000 0.473 250 A N 1.711 124.177 122.820 -0.591 0.000 2.307 250 A HA 0.180 4.499 4.320 -0.001 0.000 0.218 250 A C 0.009 177.137 177.584 -0.760 0.000 1.228 250 A CA -0.008 51.440 52.037 -0.981 0.000 0.857 250 A CB -0.396 17.627 19.000 -1.629 0.000 0.897 250 A HN 0.578 nan 8.150 nan 0.000 0.495 251 Y N -0.290 119.792 120.300 -0.364 0.000 2.320 251 Y HA 0.414 4.964 4.550 -0.001 0.000 0.334 251 Y C 0.419 176.209 175.900 -0.183 0.000 1.055 251 Y CA -0.803 57.170 58.100 -0.212 0.000 1.143 251 Y CB 0.584 38.957 38.460 -0.144 0.000 1.193 251 Y HN 0.294 nan 8.280 nan 0.000 0.477 252 H N 0.959 120.087 119.070 0.096 0.000 2.803 252 H HA 0.177 4.732 4.556 -0.001 0.000 0.330 252 H C 0.275 175.661 175.328 0.097 0.000 1.057 252 H CA 0.417 56.506 56.048 0.069 0.000 1.458 252 H CB 0.659 30.459 29.762 0.063 0.000 1.470 252 H HN 0.653 nan 8.280 nan 0.000 0.560 253 T N 0.871 115.539 114.554 0.191 0.000 3.732 253 T HA 0.167 4.516 4.350 -0.001 0.000 0.234 253 T C -2.132 172.681 174.700 0.188 0.000 1.146 253 T CA -1.289 60.920 62.100 0.183 0.000 1.454 253 T CB 0.580 69.555 68.868 0.178 0.000 0.910 253 T HN 0.415 nan 8.240 nan 0.000 0.640 254 P HA 0.011 nan 4.420 nan 0.000 0.226 254 P C 0.391 177.756 177.300 0.110 0.000 1.153 254 P CA 0.853 64.028 63.100 0.125 0.000 0.777 254 P CB 0.129 31.892 31.700 0.105 0.000 0.794 255 D N -0.723 119.744 120.400 0.111 0.000 2.349 255 D HA 0.188 4.828 4.640 -0.001 0.000 0.214 255 D C 0.784 177.145 176.300 0.102 0.000 1.063 255 D CA -0.358 53.696 54.000 0.090 0.000 0.847 255 D CB -0.549 40.293 40.800 0.069 0.000 0.933 255 D HN 0.053 nan 8.370 nan 0.000 0.513 256 A N 0.955 123.866 122.820 0.153 0.000 2.351 256 A HA 0.396 4.715 4.320 -0.001 0.000 0.257 256 A C 0.677 178.383 177.584 0.203 0.000 1.087 256 A CA -0.572 51.562 52.037 0.163 0.000 0.798 256 A CB 0.212 19.329 19.000 0.196 0.000 1.033 256 A HN 0.432 nan 8.150 nan 0.000 0.488 257 N N 0.311 119.098 118.700 0.145 0.000 2.593 257 N HA 0.213 4.953 4.740 -0.001 0.000 0.304 257 N C 0.795 176.459 175.510 0.256 0.000 1.296 257 N CA -0.355 52.784 53.050 0.147 0.000 0.950 257 N CB 0.498 39.026 38.487 0.068 0.000 1.127 257 N HN 0.647 nan 8.380 nan 0.000 0.587 258 K N -0.506 120.012 120.400 0.197 0.000 2.360 258 K HA -0.173 4.147 4.320 -0.001 0.000 0.201 258 K C 0.979 177.734 176.600 0.258 0.000 1.046 258 K CA 1.396 57.848 56.287 0.274 0.000 0.945 258 K CB -0.208 32.373 32.500 0.135 0.000 0.750 258 K HN 0.581 nan 8.250 nan 0.000 0.464 259 Q N 0.932 120.777 119.800 0.075 0.000 2.444 259 Q HA 0.100 4.439 4.340 -0.001 0.000 0.206 259 Q C 0.543 176.321 176.000 -0.370 0.000 0.948 259 Q CA 0.329 56.081 55.803 -0.085 0.000 0.946 259 Q CB 0.212 28.873 28.738 -0.128 0.000 1.027 259 Q HN 0.581 nan 8.270 nan 0.000 0.513 260 G N 1.291 109.817 108.800 -0.457 0.000 2.782 260 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.228 260 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.228 260 G C 0.125 174.734 174.900 -0.484 0.000 1.372 260 G CA -0.169 44.342 45.100 -0.980 0.000 0.862 260 G HN 0.358 nan 8.290 nan 0.000 0.547 261 F N -0.437 119.133 119.950 -0.632 0.000 2.408 261 F HA 0.197 4.723 4.527 -0.001 0.000 0.300 261 F C 2.338 177.876 175.800 -0.437 0.000 1.090 261 F CA 1.355 59.136 58.000 -0.364 0.000 1.427 261 F CB -0.678 38.207 39.000 -0.192 0.000 1.070 261 F HN 0.371 nan 8.300 nan 0.000 0.549 262 I N 0.724 120.611 120.570 -1.138 0.000 2.423 262 I HA -0.246 3.924 4.170 -0.001 0.000 0.254 262 I C 1.595 177.228 176.117 -0.806 0.000 1.151 262 I CA 1.567 61.875 61.300 -1.653 0.000 1.421 262 I CB -0.586 36.595 38.000 -1.365 0.000 1.079 262 I HN 0.092 nan 8.210 nan 0.000 0.431 263 D N 0.484 120.599 120.400 -0.475 0.000 2.347 263 D HA 0.143 4.783 4.640 -0.001 0.000 0.213 263 D C 0.869 177.087 176.300 -0.138 0.000 0.985 263 D CA 0.283 54.134 54.000 -0.248 0.000 0.879 263 D CB 0.125 40.815 40.800 -0.184 0.000 0.919 263 D HN 0.166 nan 8.370 nan 0.000 0.526 264 L N 1.855 123.006 121.223 -0.121 0.000 2.456 264 L HA 0.065 4.404 4.340 -0.001 0.000 0.272 264 L C -0.988 175.872 176.870 -0.016 0.000 1.189 264 L CA -1.110 53.709 54.840 -0.035 0.000 0.846 264 L CB 0.615 42.678 42.059 0.006 0.000 1.111 264 L HN -0.103 nan 8.230 nan 0.000 0.475 265 P HA -0.123 nan 4.420 nan 0.000 0.225 265 P C 0.588 177.887 177.300 -0.001 0.000 1.148 265 P CA 1.024 64.126 63.100 0.002 0.000 0.779 265 P CB 0.296 32.000 31.700 0.006 0.000 0.780 266 E N -1.252 118.945 120.200 -0.006 0.000 2.481 266 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 266 E C 0.422 176.956 176.600 -0.110 0.000 1.047 266 E CA -0.186 56.195 56.400 -0.032 0.000 0.867 266 E CB -0.586 29.101 29.700 -0.023 0.000 0.858 266 E HN 0.245 nan 8.360 nan 0.000 0.513 267 F N 2.579 122.384 119.950 -0.241 0.000 2.504 267 F HA 0.184 4.711 4.527 -0.000 0.000 0.369 267 F C -1.649 173.911 175.800 -0.400 0.000 1.082 267 F CA -1.810 55.956 58.000 -0.390 0.000 1.216 267 F CB 1.110 39.783 39.000 -0.545 0.000 1.108 267 F HN -0.087 nan 8.300 nan 0.000 0.554 268 P HA 0.157 nan 4.420 nan 0.000 0.291 268 P C 0.165 176.920 177.300 -0.908 0.000 1.341 268 P CA 0.366 62.502 63.100 -1.606 0.000 0.999 268 P CB 0.075 30.471 31.700 -2.172 0.000 1.501 269 F N -0.260 119.515 119.950 -0.291 0.000 2.653 269 F HA 0.454 4.981 4.527 -0.000 0.000 0.304 269 F C 1.660 177.406 175.800 -0.091 0.000 1.092 269 F CA -0.175 57.734 58.000 -0.151 0.000 1.279 269 F CB 0.581 39.508 39.000 -0.121 0.000 1.044 269 F HN -0.053 nan 8.300 nan 0.000 0.564 270 G N -0.027 108.785 108.800 0.021 0.000 4.100 270 G HA2 0.200 4.159 3.960 -0.001 0.000 0.294 270 G HA3 0.200 4.159 3.960 -0.001 0.000 0.294 270 G C 0.896 175.789 174.900 -0.012 0.000 1.040 270 G CA -0.055 45.060 45.100 0.026 0.000 0.829 270 G HN 0.048 nan 8.290 nan 0.000 0.505 271 L N 0.193 121.376 121.223 -0.067 0.000 2.492 271 L HA 0.164 4.503 4.340 -0.001 0.000 0.223 271 L C 2.251 179.133 176.870 0.020 0.000 1.132 271 L CA 0.738 55.482 54.840 -0.161 0.000 0.850 271 L CB -0.507 41.190 42.059 -0.603 0.000 0.966 271 L HN 0.176 nan 8.230 nan 0.000 0.454 272 E N 0.640 120.905 120.200 0.108 0.000 2.086 272 E HA -0.229 4.121 4.350 -0.001 0.000 0.205 272 E C -0.459 176.241 176.600 0.167 0.000 1.027 272 E CA 1.937 58.440 56.400 0.173 0.000 0.830 272 E CB -1.322 28.461 29.700 0.138 0.000 0.751 272 E HN 0.352 nan 8.360 nan 0.000 0.456 273 P HA -0.148 nan 4.420 nan 0.000 0.217 273 P C 0.544 177.928 177.300 0.141 0.000 1.148 273 P CA 1.397 64.564 63.100 0.112 0.000 0.828 273 P CB 0.050 31.798 31.700 0.080 0.000 0.783 274 R N -1.073 119.537 120.500 0.183 0.000 2.276 274 R HA 0.083 4.422 4.340 -0.001 0.000 0.203 274 R C 0.286 176.801 176.300 0.360 0.000 1.017 274 R CA -0.026 56.233 56.100 0.264 0.000 1.010 274 R CB -0.484 29.968 30.300 0.253 0.000 0.900 274 R HN 0.070 nan 8.270 nan 0.000 0.469 275 V N 2.449 122.550 119.914 0.312 0.000 2.617 275 V HA -0.023 4.097 4.120 -0.001 0.000 0.304 275 V C 0.823 177.015 176.094 0.162 0.000 1.040 275 V CA -0.279 62.130 62.300 0.182 0.000 1.149 275 V CB 0.477 32.413 31.823 0.189 0.000 0.914 275 V HN 0.289 nan 8.190 nan 0.000 0.487 276 A N 4.942 127.739 122.820 -0.038 0.000 2.462 276 A HA 0.491 4.810 4.320 -0.001 0.000 0.243 276 A C 0.855 178.499 177.584 0.099 0.000 1.076 276 A CA 0.215 52.245 52.037 -0.012 0.000 0.773 276 A CB 0.032 18.795 19.000 -0.394 0.000 1.010 276 A HN 1.060 nan 8.150 nan 0.000 0.493 277 T N -0.328 114.312 114.554 0.144 0.000 2.770 277 T HA 0.306 4.656 4.350 -0.001 0.000 0.281 277 T C 1.379 176.013 174.700 -0.110 0.000 0.981 277 T CA 0.071 62.229 62.100 0.096 0.000 0.955 277 T CB 0.531 69.514 68.868 0.192 0.000 1.060 277 T HN 0.777 nan 8.240 nan 0.000 0.531 278 R N -0.560 119.711 120.500 -0.382 0.000 2.152 278 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 278 R C 1.666 177.612 176.300 -0.590 0.000 1.117 278 R CA 1.298 57.048 56.100 -0.583 0.000 0.981 278 R CB -0.703 29.135 30.300 -0.771 0.000 0.870 278 R HN 0.793 nan 8.270 nan 0.000 0.451 279 W N 1.933 123.274 121.300 0.070 0.000 2.409 279 W HA -0.020 4.640 4.660 -0.001 0.000 0.299 279 W C 1.812 178.393 176.519 0.104 0.000 1.203 279 W CA 0.471 57.875 57.345 0.098 0.000 1.298 279 W CB -0.286 29.264 29.460 0.150 0.000 1.127 279 W HN 0.035 nan 8.180 nan 0.000 0.528 280 D N 0.698 121.237 120.400 0.231 0.000 2.133 280 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 280 D C 2.059 178.427 176.300 0.113 0.000 0.997 280 D CA 1.423 55.530 54.000 0.178 0.000 0.840 280 D CB -0.429 40.461 40.800 0.149 0.000 0.947 280 D HN 0.054 nan 8.370 nan 0.000 0.452 281 I N 0.947 121.539 120.570 0.036 0.000 2.439 281 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 281 I C 2.253 178.469 176.117 0.164 0.000 1.139 281 I CA 0.901 62.267 61.300 0.110 0.000 1.438 281 I CB -0.929 37.054 38.000 -0.028 0.000 1.085 281 I HN 0.099 nan 8.210 nan 0.000 0.427 282 Q N 0.520 120.373 119.800 0.089 0.000 2.119 282 Q HA -0.213 4.126 4.340 -0.001 0.000 0.201 282 Q C 2.217 178.277 176.000 0.100 0.000 0.972 282 Q CA 1.275 57.125 55.803 0.079 0.000 0.847 282 Q CB -0.061 28.745 28.738 0.114 0.000 0.903 282 Q HN 0.442 nan 8.270 nan 0.000 0.433 283 K N 0.491 120.982 120.400 0.152 0.000 2.057 283 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 283 K C 2.049 178.735 176.600 0.144 0.000 1.050 283 K CA 1.215 57.589 56.287 0.145 0.000 0.935 283 K CB -0.257 32.343 32.500 0.167 0.000 0.715 283 K HN 0.247 nan 8.250 nan 0.000 0.439 284 Y N 0.520 120.856 120.300 0.060 0.000 2.128 284 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 284 Y C 1.992 177.935 175.900 0.070 0.000 1.154 284 Y CA 1.734 59.867 58.100 0.056 0.000 1.149 284 Y CB -0.403 38.086 38.460 0.049 0.000 0.976 284 Y HN 0.144 nan 8.280 nan 0.000 0.505 285 A N 0.914 123.494 122.820 -0.401 0.000 1.883 285 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 285 A C 2.212 179.677 177.584 -0.198 0.000 1.186 285 A CA 2.084 53.841 52.037 -0.465 0.000 0.624 285 A CB -0.867 18.003 19.000 -0.216 0.000 0.822 285 A HN 0.545 nan 8.150 nan 0.000 0.444 286 R N 0.335 120.792 120.500 -0.071 0.000 2.073 286 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 286 R C 1.903 178.245 176.300 0.070 0.000 1.134 286 R CA 2.268 58.378 56.100 0.018 0.000 0.952 286 R CB -0.705 29.615 30.300 0.033 0.000 0.850 286 R HN 0.681 nan 8.270 nan 0.000 0.433 287 E N -0.381 119.842 120.200 0.040 0.000 2.110 287 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 287 E C 1.926 178.543 176.600 0.028 0.000 0.988 287 E CA 1.161 57.593 56.400 0.053 0.000 0.804 287 E CB -0.190 29.558 29.700 0.078 0.000 0.745 287 E HN 0.494 nan 8.360 nan 0.000 0.458 288 A N 0.951 123.748 122.820 -0.039 0.000 1.877 288 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 288 A C 2.057 179.636 177.584 -0.008 0.000 1.186 288 A CA 1.480 53.484 52.037 -0.055 0.000 0.620 288 A CB -0.876 17.974 19.000 -0.250 0.000 0.822 288 A HN 0.411 nan 8.150 nan 0.000 0.443 289 Y N 1.356 121.591 120.300 -0.109 0.000 2.081 289 Y HA -0.290 4.259 4.550 -0.001 0.000 0.280 289 Y C 2.112 177.988 175.900 -0.040 0.000 1.163 289 Y CA 2.305 60.362 58.100 -0.072 0.000 1.135 289 Y CB -0.713 37.701 38.460 -0.076 0.000 0.970 289 Y HN 0.468 nan 8.280 nan 0.000 0.498 290 N N -0.231 118.465 118.700 -0.006 0.000 2.205 290 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 290 N C 1.550 176.993 175.510 -0.110 0.000 1.015 290 N CA 0.971 53.974 53.050 -0.079 0.000 0.862 290 N CB -0.264 38.244 38.487 0.034 0.000 0.986 290 N HN 0.323 nan 8.380 nan 0.000 0.429 291 L N -0.246 120.933 121.223 -0.073 0.000 2.395 291 L HA 0.164 4.504 4.340 -0.001 0.000 0.218 291 L C 1.201 178.023 176.870 -0.081 0.000 1.130 291 L CA 1.174 55.981 54.840 -0.056 0.000 0.826 291 L CB -0.144 41.904 42.059 -0.018 0.000 0.941 291 L HN 0.258 nan 8.230 nan 0.000 0.451 292 G N -1.664 107.056 108.800 -0.133 0.000 2.192 292 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.193 292 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.193 292 G C 0.141 174.999 174.900 -0.070 0.000 0.999 292 G CA -0.022 45.001 45.100 -0.127 0.000 0.659 292 G HN 0.187 nan 8.290 nan 0.000 0.503 293 V N 1.717 121.604 119.914 -0.045 0.000 2.572 293 V HA 0.409 4.529 4.120 -0.001 0.000 0.291 293 V C 1.383 177.489 176.094 0.020 0.000 1.039 293 V CA 0.203 62.508 62.300 0.008 0.000 1.055 293 V CB 1.352 33.190 31.823 0.025 0.000 0.969 293 V HN 0.315 nan 8.190 nan 0.000 0.482 294 R N 2.851 123.382 120.500 0.051 0.000 2.509 294 R HA 0.165 4.505 4.340 -0.001 0.000 0.297 294 R C -0.310 176.020 176.300 0.050 0.000 0.951 294 R CA 0.058 56.181 56.100 0.038 0.000 1.103 294 R CB 0.426 30.727 30.300 0.002 0.000 1.283 294 R HN 0.776 nan 8.270 nan 0.000 0.534 295 Y N 1.287 121.565 120.300 -0.037 0.000 2.712 295 Y HA 0.469 5.018 4.550 -0.001 0.000 0.328 295 Y C -0.614 175.279 175.900 -0.011 0.000 0.995 295 Y CA -0.688 57.390 58.100 -0.036 0.000 1.283 295 Y CB 0.435 38.868 38.460 -0.044 0.000 1.092 295 Y HN -0.161 nan 8.280 nan 0.000 0.519 296 I N 6.170 126.856 120.570 0.194 0.000 2.307 296 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 296 I C 0.495 176.712 176.117 0.166 0.000 1.021 296 I CA -0.155 61.232 61.300 0.145 0.000 1.224 296 I CB 0.891 38.878 38.000 -0.022 0.000 1.376 296 I HN 0.715 nan 8.210 nan 0.000 0.470 297 G N 3.833 112.743 108.800 0.183 0.000 3.247 297 G HA2 0.884 4.843 3.960 -0.001 0.000 0.226 297 G HA3 0.884 4.843 3.960 -0.001 0.000 0.226 297 G C -0.768 173.899 174.900 -0.390 0.000 1.220 297 G CA -0.671 44.431 45.100 0.003 0.000 0.875 297 G HN 0.724 nan 8.290 nan 0.000 0.606 298 G N -2.471 105.906 108.800 -0.705 0.000 2.623 298 G HA2 0.527 4.487 3.960 -0.001 0.000 0.290 298 G HA3 0.527 4.487 3.960 -0.001 0.000 0.290 298 G C -1.090 173.407 174.900 -0.671 0.000 1.437 298 G CA 0.397 44.578 45.100 -1.531 0.000 0.798 298 G HN 1.067 nan 8.290 nan 0.000 0.488 299 c N -1.142 117.208 118.600 -0.417 0.000 3.933 299 c HA 0.688 5.257 4.570 -0.001 0.000 0.208 299 c C 0.943 175.028 174.090 -0.008 0.000 3.191 299 c CA -0.277 55.986 56.329 -0.110 0.000 1.883 299 c CB 0.413 42.880 42.510 -0.071 0.000 3.793 299 c HN 0.978 nan 8.230 nan 0.000 0.469 300 C N 2.196 121.480 119.300 -0.028 0.000 2.596 300 C HA 0.472 4.932 4.460 -0.001 0.000 0.414 300 C C 1.587 176.173 174.990 -0.672 0.000 1.396 300 C CA 1.433 60.374 59.018 -0.128 0.000 1.698 300 C CB -0.832 27.004 27.740 0.160 0.000 2.572 300 C HN 1.364 nan 8.230 nan 0.000 0.604 301 G N 1.911 109.811 108.800 -1.500 0.000 2.254 301 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.225 301 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.225 301 G C 0.023 174.450 174.900 -0.788 0.000 1.003 301 G CA -0.324 43.777 45.100 -1.664 0.000 0.622 301 G HN 0.562 nan 8.290 nan 0.000 0.507 302 F N 2.723 122.386 119.950 -0.478 0.000 2.495 302 F HA 0.556 5.083 4.527 -0.001 0.000 0.365 302 F C 1.021 177.060 175.800 0.398 0.000 1.090 302 F CA 0.323 58.282 58.000 -0.068 0.000 1.235 302 F CB 0.736 39.714 39.000 -0.037 0.000 1.119 302 F HN 0.165 nan 8.300 nan 0.000 0.562 303 E N 4.753 125.341 120.200 0.646 0.000 2.339 303 E HA 0.260 4.609 4.350 -0.001 0.000 0.262 303 E C -1.913 174.806 176.600 0.198 0.000 0.934 303 E CA -1.911 54.730 56.400 0.401 0.000 0.802 303 E CB 1.632 31.526 29.700 0.324 0.000 1.275 303 E HN 0.214 nan 8.360 nan 0.000 0.427 304 P HA -0.242 nan 4.420 nan 0.000 0.216 304 P C 1.114 178.415 177.300 0.002 0.000 1.154 304 P CA 1.565 64.520 63.100 -0.243 0.000 0.865 304 P CB -0.100 31.346 31.700 -0.423 0.000 0.789 305 Y N -2.259 117.937 120.300 -0.173 0.000 2.352 305 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 305 Y C 2.171 177.966 175.900 -0.175 0.000 1.136 305 Y CA 1.256 59.231 58.100 -0.209 0.000 1.227 305 Y CB -1.741 36.539 38.460 -0.301 0.000 0.991 305 Y HN 0.152 nan 8.280 nan 0.000 0.545 306 H N 0.327 119.038 119.070 -0.599 0.000 2.395 306 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 306 H C 2.196 177.500 175.328 -0.040 0.000 1.070 306 H CA 1.582 57.313 56.048 -0.528 0.000 1.356 306 H CB 0.107 29.451 29.762 -0.697 0.000 1.401 306 H HN 0.365 nan 8.280 nan 0.000 0.524 307 I N 1.057 121.786 120.570 0.266 0.000 2.252 307 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 307 I C 2.720 178.922 176.117 0.142 0.000 1.102 307 I CA 0.853 62.324 61.300 0.286 0.000 1.385 307 I CB -0.760 37.483 38.000 0.405 0.000 1.064 307 I HN 0.184 nan 8.210 nan 0.000 0.414 308 R N 1.859 122.409 120.500 0.084 0.000 2.105 308 R HA -0.163 4.177 4.340 -0.001 0.000 0.239 308 R C 2.124 178.419 176.300 -0.008 0.000 1.135 308 R CA 1.831 57.952 56.100 0.034 0.000 0.967 308 R CB -0.392 29.920 30.300 0.020 0.000 0.861 308 R HN 0.313 nan 8.270 nan 0.000 0.442 309 A N 1.203 123.997 122.820 -0.043 0.000 1.908 309 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 309 A C 2.407 179.970 177.584 -0.034 0.000 1.181 309 A CA 1.513 53.498 52.037 -0.088 0.000 0.627 309 A CB -0.477 18.422 19.000 -0.169 0.000 0.818 309 A HN 0.374 nan 8.150 nan 0.000 0.445 310 I N -0.300 120.283 120.570 0.021 0.000 2.226 310 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 310 I C 2.948 179.036 176.117 -0.049 0.000 1.100 310 I CA 1.088 62.392 61.300 0.007 0.000 1.374 310 I CB -0.340 37.696 38.000 0.061 0.000 1.057 310 I HN 0.348 nan 8.210 nan 0.000 0.413 311 A N 0.354 123.151 122.820 -0.038 0.000 1.933 311 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 311 A C 2.211 179.722 177.584 -0.121 0.000 1.175 311 A CA 1.630 53.611 52.037 -0.092 0.000 0.628 311 A CB -0.488 18.484 19.000 -0.046 0.000 0.814 311 A HN 0.464 nan 8.150 nan 0.000 0.444 312 E N -0.901 119.255 120.200 -0.073 0.000 2.112 312 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 312 E C 2.011 178.574 176.600 -0.062 0.000 0.979 312 E CA 0.988 57.351 56.400 -0.062 0.000 0.814 312 E CB -0.088 29.596 29.700 -0.028 0.000 0.762 312 E HN 0.682 nan 8.360 nan 0.000 0.460 313 E N 0.831 120.998 120.200 -0.056 0.000 2.110 313 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 313 E C 1.185 177.714 176.600 -0.118 0.000 0.988 313 E CA 0.929 57.299 56.400 -0.050 0.000 0.804 313 E CB 0.090 29.768 29.700 -0.037 0.000 0.745 313 E HN 0.071 nan 8.360 nan 0.000 0.458 314 L N 0.188 121.310 121.223 -0.167 0.000 2.741 314 L HA 0.426 4.766 4.340 -0.001 0.000 0.237 314 L C 1.591 178.305 176.870 -0.261 0.000 1.178 314 L CA 0.572 55.260 54.840 -0.253 0.000 0.973 314 L CB -0.465 41.433 42.059 -0.268 0.000 1.255 314 L HN 0.219 nan 8.230 nan 0.000 0.498 315 A N 0.486 123.178 122.820 -0.214 0.000 1.940 315 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 315 A C -0.210 177.261 177.584 -0.188 0.000 1.176 315 A CA 1.505 53.402 52.037 -0.233 0.000 0.631 315 A CB -1.268 17.645 19.000 -0.145 0.000 0.814 315 A HN 0.311 nan 8.150 nan 0.000 0.446 316 P HA -0.106 nan 4.420 nan 0.000 0.212 316 P C 1.062 178.286 177.300 -0.127 0.000 1.180 316 P CA 1.389 64.425 63.100 -0.108 0.000 0.906 316 P CB -0.100 31.543 31.700 -0.094 0.000 0.782 317 E N -0.519 119.564 120.200 -0.195 0.000 2.187 317 E HA -0.205 4.144 4.350 -0.001 0.000 0.199 317 E C 1.965 178.492 176.600 -0.122 0.000 1.004 317 E CA 1.287 57.574 56.400 -0.189 0.000 0.813 317 E CB -0.464 28.994 29.700 -0.403 0.000 0.736 317 E HN 0.242 nan 8.360 nan 0.000 0.468 318 R N -1.566 118.822 120.500 -0.186 0.000 2.246 318 R HA 0.159 4.499 4.340 -0.001 0.000 0.199 318 R C 1.228 177.510 176.300 -0.030 0.000 0.984 318 R CA 0.694 56.688 56.100 -0.178 0.000 1.015 318 R CB 0.395 30.415 30.300 -0.466 0.000 0.930 318 R HN 0.283 nan 8.270 nan 0.000 0.475 319 G N 1.597 110.376 108.800 -0.034 0.000 2.143 319 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.249 319 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.249 319 G C -0.039 175.009 174.900 0.247 0.000 0.981 319 G CA 0.502 45.668 45.100 0.109 0.000 0.665 319 G HN 0.422 nan 8.290 nan 0.000 0.528 320 F N -2.732 117.208 119.950 -0.017 0.000 2.769 320 F HA 0.725 5.251 4.527 -0.001 0.000 0.313 320 F C -0.976 174.818 175.800 -0.009 0.000 1.146 320 F CA -1.928 56.065 58.000 -0.010 0.000 0.934 320 F CB 0.643 39.638 39.000 -0.009 0.000 1.283 320 F HN 0.075 nan 8.300 nan 0.000 0.443 321 L N 3.389 124.696 121.223 0.140 0.000 2.360 321 L HA 0.626 4.965 4.340 -0.001 0.000 0.271 321 L C -2.011 174.973 176.870 0.190 0.000 1.057 321 L CA -1.951 52.916 54.840 0.044 0.000 0.803 321 L CB 1.702 43.793 42.059 0.054 0.000 1.207 321 L HN 0.537 nan 8.230 nan 0.000 0.445 322 P HA 0.226 nan 4.420 nan 0.000 0.272 322 P C -2.544 174.835 177.300 0.131 0.000 1.240 322 P CA -1.015 62.182 63.100 0.161 0.000 0.791 322 P CB -0.325 31.429 31.700 0.090 0.000 0.978 335 L N 1.138 122.413 121.223 0.086 0.000 2.141 335 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 335 L C 2.550 179.473 176.870 0.088 0.000 1.094 335 L CA 2.210 57.116 54.840 0.109 0.000 0.763 335 L CB -0.014 42.123 42.059 0.130 0.000 0.908 335 L HN 0.402 nan 8.230 nan 0.000 0.437 336 D N -1.231 119.206 120.400 0.061 0.000 2.350 336 D HA -0.220 4.420 4.640 -0.001 0.000 0.216 336 D C 1.657 177.970 176.300 0.021 0.000 0.968 336 D CA 0.891 54.910 54.000 0.032 0.000 0.894 336 D CB -0.058 40.759 40.800 0.028 0.000 0.909 336 D HN 0.205 nan 8.370 nan 0.000 0.520 337 M N -0.265 119.352 119.600 0.028 0.000 2.333 337 M HA 0.144 4.624 4.480 -0.001 0.000 0.257 337 M C 0.011 176.301 176.300 -0.016 0.000 1.078 337 M CA -0.418 54.881 55.300 -0.001 0.000 1.005 337 M CB -1.001 31.593 32.600 -0.009 0.000 1.444 337 M HN 0.106 nan 8.290 nan 0.000 0.496 338 H N 0.495 119.530 119.070 -0.059 0.000 2.871 338 H HA 0.015 4.570 4.556 -0.001 0.000 0.355 338 H C 1.072 176.326 175.328 -0.124 0.000 1.092 338 H CA 1.255 57.255 56.048 -0.080 0.000 1.420 338 H CB 1.063 30.776 29.762 -0.083 0.000 1.400 338 H HN 0.114 nan 8.280 nan 0.000 0.604 339 T N 3.319 117.618 114.554 -0.424 0.000 2.788 339 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 339 T C 0.376 174.984 174.700 -0.153 0.000 1.044 339 T CA 1.193 63.156 62.100 -0.227 0.000 1.139 339 T CB -0.001 68.712 68.868 -0.258 0.000 0.867 339 T HN 0.471 nan 8.240 nan 0.000 0.454 340 K N 1.738 122.118 120.400 -0.035 0.000 2.339 340 K HA 0.145 4.464 4.320 -0.001 0.000 0.286 340 K C -1.914 174.324 176.600 -0.604 0.000 1.050 340 K CA -1.825 54.125 56.287 -0.562 0.000 0.956 340 K CB 1.171 33.136 32.500 -0.890 0.000 0.990 340 K HN -0.022 nan 8.250 nan 0.000 0.475 341 P HA -0.186 nan 4.420 nan 0.000 0.215 341 P C 0.725 177.893 177.300 -0.219 0.000 1.157 341 P CA 1.308 64.229 63.100 -0.299 0.000 0.868 341 P CB -0.067 31.561 31.700 -0.120 0.000 0.788 342 W N -1.088 120.177 121.300 -0.058 0.000 2.421 342 W HA -0.018 4.641 4.660 -0.001 0.000 0.270 342 W C 1.440 177.857 176.519 -0.171 0.000 1.233 342 W CA 0.321 57.598 57.345 -0.113 0.000 1.226 342 W CB -1.974 27.432 29.460 -0.090 0.000 1.121 342 W HN -0.265 nan 8.180 nan 0.000 0.579 343 V N 1.958 121.663 119.914 -0.348 0.000 2.407 343 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 343 V C 2.694 178.666 176.094 -0.204 0.000 1.041 343 V CA 1.786 63.907 62.300 -0.299 0.000 1.040 343 V CB -0.750 30.686 31.823 -0.645 0.000 0.671 343 V HN 0.156 nan 8.190 nan 0.000 0.455 344 R N 0.590 120.993 120.500 -0.162 0.000 2.096 344 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 344 R C 2.324 178.557 176.300 -0.113 0.000 1.127 344 R CA 1.415 57.464 56.100 -0.085 0.000 0.968 344 R CB -0.615 29.644 30.300 -0.067 0.000 0.861 344 R HN 0.508 nan 8.270 nan 0.000 0.440 345 A N 1.185 123.911 122.820 -0.157 0.000 2.186 345 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 345 A C 1.781 179.125 177.584 -0.400 0.000 1.159 345 A CA 1.075 52.989 52.037 -0.206 0.000 0.680 345 A CB -0.279 18.617 19.000 -0.173 0.000 0.787 345 A HN 0.254 nan 8.150 nan 0.000 0.467 346 R N -0.670 119.550 120.500 -0.466 0.000 2.300 346 R HA 0.211 4.551 4.340 -0.001 0.000 0.199 346 R C 0.969 177.232 176.300 -0.061 0.000 0.920 346 R CA 0.507 56.196 56.100 -0.685 0.000 1.046 346 R CB -0.022 29.930 30.300 -0.580 0.000 0.984 346 R HN 0.357 nan 8.270 nan 0.000 0.493 347 A N 2.450 125.274 122.820 0.008 0.000 3.029 347 A HA 0.118 4.438 4.320 -0.001 0.000 0.251 347 A C -0.093 177.555 177.584 0.106 0.000 1.749 347 A CA 0.005 52.119 52.037 0.128 0.000 1.386 347 A CB -0.500 18.549 19.000 0.081 0.000 1.043 347 A HN 0.150 nan 8.150 nan 0.000 0.638 348 R N -0.321 120.259 120.500 0.134 0.000 2.522 348 R HA 0.310 4.649 4.340 -0.001 0.000 0.273 348 R C 0.226 176.605 176.300 0.132 0.000 1.133 348 R CA -0.419 55.739 56.100 0.097 0.000 0.969 348 R CB 0.398 30.716 30.300 0.030 0.000 1.235 348 R HN 0.142 nan 8.270 nan 0.000 0.433 349 K N 2.003 122.477 120.400 0.123 0.000 2.113 349 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 349 K C 0.687 177.279 176.600 -0.015 0.000 1.047 349 K CA 1.808 58.139 56.287 0.073 0.000 0.928 349 K CB 0.200 32.779 32.500 0.132 0.000 0.716 349 K HN 0.652 nan 8.250 nan 0.000 0.446 350 E N -0.100 120.103 120.200 0.006 0.000 2.118 350 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 350 E C 1.713 178.253 176.600 -0.099 0.000 0.992 350 E CA 1.202 57.585 56.400 -0.029 0.000 0.804 350 E CB -0.340 29.357 29.700 -0.006 0.000 0.741 350 E HN 0.486 nan 8.360 nan 0.000 0.458 351 Y N -0.434 119.708 120.300 -0.263 0.000 2.097 351 Y HA -0.271 4.278 4.550 -0.001 0.000 0.282 351 Y C 2.093 177.641 175.900 -0.586 0.000 1.152 351 Y CA 2.127 59.962 58.100 -0.442 0.000 1.136 351 Y CB -0.616 37.489 38.460 -0.592 0.000 0.975 351 Y HN 0.014 nan 8.280 nan 0.000 0.498 352 W N 0.958 121.963 121.300 -0.491 0.000 2.388 352 W HA -0.087 4.573 4.660 -0.001 0.000 0.294 352 W C 2.271 178.392 176.519 -0.662 0.000 1.212 352 W CA 1.436 58.244 57.345 -0.896 0.000 1.271 352 W CB -0.352 27.951 29.460 -1.927 0.000 1.126 352 W HN 0.118 nan 8.180 nan 0.000 0.535 353 E N -0.085 119.967 120.200 -0.247 0.000 2.204 353 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 353 E C 1.101 177.653 176.600 -0.079 0.000 0.990 353 E CA 1.170 57.537 56.400 -0.054 0.000 0.821 353 E CB -0.367 29.336 29.700 0.005 0.000 0.750 353 E HN 0.467 nan 8.360 nan 0.000 0.477 354 N N -0.056 118.529 118.700 -0.190 0.000 2.236 354 N HA 0.075 4.814 4.740 -0.001 0.000 0.196 354 N C -0.407 174.956 175.510 -0.246 0.000 1.114 354 N CA -0.222 52.722 53.050 -0.176 0.000 0.859 354 N CB 0.557 38.950 38.487 -0.158 0.000 0.982 354 N HN -0.020 nan 8.380 nan 0.000 0.493 355 L N 1.827 122.822 121.223 -0.380 0.000 2.313 355 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 355 L C -0.200 176.572 176.870 -0.163 0.000 1.092 355 L CA -0.271 54.332 54.840 -0.395 0.000 0.831 355 L CB 0.380 42.012 42.059 -0.712 0.000 1.159 355 L HN -0.056 nan 8.230 nan 0.000 0.442 356 R N 7.080 127.507 120.500 -0.121 0.000 2.419 356 R HA 0.264 4.604 4.340 -0.001 0.000 0.305 356 R C -0.186 176.095 176.300 -0.031 0.000 1.242 356 R CA -0.434 55.635 56.100 -0.051 0.000 1.105 356 R CB -0.516 29.756 30.300 -0.048 0.000 1.116 356 R HN 0.786 nan 8.270 nan 0.000 0.523 357 I N -0.480 120.099 120.570 0.016 0.000 2.813 357 I HA 0.207 4.376 4.170 -0.001 0.000 0.287 357 I C 0.398 176.534 176.117 0.033 0.000 1.196 357 I CA -0.288 61.044 61.300 0.054 0.000 1.421 357 I CB 0.768 38.849 38.000 0.135 0.000 1.365 357 I HN 0.296 nan 8.210 nan 0.000 0.591 358 A N 4.397 127.241 122.820 0.039 0.000 2.322 358 A HA 0.401 4.721 4.320 -0.001 0.000 0.269 358 A C 1.169 178.776 177.584 0.038 0.000 1.094 358 A CA -0.010 52.043 52.037 0.025 0.000 0.807 358 A CB 0.763 19.776 19.000 0.022 0.000 1.047 358 A HN 0.975 nan 8.150 nan 0.000 0.487 359 S N 0.771 116.486 115.700 0.025 0.000 2.446 359 S HA 0.303 4.772 4.470 -0.001 0.000 0.225 359 S C 1.468 176.095 174.600 0.045 0.000 1.016 359 S CA 1.077 59.297 58.200 0.034 0.000 0.943 359 S CB -0.299 62.914 63.200 0.022 0.000 0.786 359 S HN 2.601 nan 8.310 nan 0.000 0.508 360 G N 1.538 110.361 108.800 0.038 0.000 2.162 360 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 360 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 360 G C 0.228 175.161 174.900 0.054 0.000 0.976 360 G CA 0.239 45.367 45.100 0.047 0.000 0.655 360 G HN 0.591 nan 8.290 nan 0.000 0.533 361 R N 0.385 120.912 120.500 0.044 0.000 2.651 361 R HA 0.265 4.605 4.340 -0.001 0.000 0.282 361 R C -1.444 174.868 176.300 0.020 0.000 1.565 361 R CA -1.201 54.937 56.100 0.064 0.000 1.661 361 R CB 1.400 31.741 30.300 0.069 0.000 1.189 361 R HN 0.209 nan 8.270 nan 0.000 0.621 362 P HA -0.168 nan 4.420 nan 0.000 0.220 362 P C 0.348 177.463 177.300 -0.309 0.000 1.148 362 P CA 1.236 64.203 63.100 -0.222 0.000 0.803 362 P CB 0.200 31.694 31.700 -0.345 0.000 0.782 363 Y N -0.442 119.864 120.300 0.011 0.000 2.471 363 Y HA 0.127 4.676 4.550 -0.001 0.000 0.286 363 Y C 0.746 176.652 175.900 0.011 0.000 1.188 363 Y CA -0.279 57.827 58.100 0.010 0.000 1.286 363 Y CB -0.566 37.899 38.460 0.009 0.000 1.072 363 Y HN -0.006 nan 8.280 nan 0.000 0.517 364 N N 0.309 119.069 118.700 0.100 0.000 2.402 364 N HA 0.366 5.106 4.740 -0.001 0.000 0.294 364 N C -2.543 172.989 175.510 0.037 0.000 1.203 364 N CA -1.831 51.263 53.050 0.073 0.000 0.838 364 N CB 0.824 39.352 38.487 0.070 0.000 1.306 364 N HN -0.175 nan 8.380 nan 0.000 0.510 365 P HA 0.224 nan 4.420 nan 0.000 0.279 365 P C -0.083 177.230 177.300 0.021 0.000 1.276 365 P CA -0.362 62.751 63.100 0.023 0.000 0.801 365 P CB 0.925 32.640 31.700 0.025 0.000 1.127 366 S N -1.364 114.345 115.700 0.016 0.000 2.503 366 S HA 0.215 4.685 4.470 -0.001 0.000 0.215 366 S C 0.850 175.465 174.600 0.026 0.000 1.003 366 S CA -0.080 58.129 58.200 0.016 0.000 0.910 366 S CB -0.179 63.025 63.200 0.005 0.000 0.790 366 S HN 0.409 nan 8.310 nan 0.000 0.514 367 M N 0.805 120.422 119.600 0.028 0.000 2.575 367 M HA 0.505 4.985 4.480 -0.001 0.000 0.284 367 M C -1.435 174.885 176.300 0.033 0.000 1.253 367 M CA -0.380 54.941 55.300 0.036 0.000 0.861 367 M CB 2.608 35.230 32.600 0.037 0.000 1.733 367 M HN -0.011 nan 8.290 nan 0.000 0.462 368 S N 0.670 116.391 115.700 0.035 0.000 2.599 368 S HA 0.600 5.069 4.470 -0.001 0.000 0.294 368 S C -1.107 173.510 174.600 0.027 0.000 1.094 368 S CA -1.090 57.127 58.200 0.029 0.000 0.931 368 S CB 1.972 65.188 63.200 0.026 0.000 1.093 368 S HN 0.382 nan 8.310 nan 0.000 0.488 369 K N 2.026 122.439 120.400 0.021 0.000 2.234 369 K HA 0.421 4.741 4.320 -0.001 0.000 0.282 369 K C -2.690 173.917 176.600 0.012 0.000 1.039 369 K CA -2.294 54.005 56.287 0.018 0.000 0.928 369 K CB 0.358 32.867 32.500 0.015 0.000 1.039 369 K HN 0.303 nan 8.250 nan 0.000 0.470 370 P HA 0.088 nan 4.420 nan 0.000 0.269 370 P C -0.851 176.441 177.300 -0.013 0.000 1.209 370 P CA 0.308 63.404 63.100 -0.007 0.000 0.776 370 P CB 0.423 32.120 31.700 -0.005 0.000 0.876 371 D N 0.000 120.384 120.400 -0.027 0.000 6.856 371 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 371 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 371 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683