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 1tj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.059 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 R N 1.575 122.119 120.500 0.073 0.000 2.549 2 R HA 0.262 4.602 4.340 -0.000 0.000 0.267 2 R C 1.002 177.323 176.300 0.036 0.000 1.045 2 R CA -0.277 55.777 56.100 -0.076 0.000 1.115 2 R CB 0.605 30.654 30.300 -0.417 0.000 1.121 2 R HN 0.284 nan 8.270 nan 0.000 0.543 3 Q N 0.460 120.277 119.800 0.028 0.000 2.389 3 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 3 Q C 0.058 176.098 176.000 0.067 0.000 0.944 3 Q CA 0.741 56.587 55.803 0.071 0.000 0.908 3 Q CB 0.179 28.969 28.738 0.086 0.000 1.002 3 Q HN 0.251 nan 8.270 nan 0.000 0.493 4 L N 0.497 121.745 121.223 0.042 0.000 2.455 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 4 L C -1.834 175.060 176.870 0.041 0.000 0.968 4 L CA -0.936 53.861 54.840 -0.071 0.000 0.827 4 L CB 2.513 44.463 42.059 -0.183 0.000 1.317 4 L HN 0.162 nan 8.230 nan 0.000 0.407 5 L N 6.121 127.317 121.223 -0.045 0.000 2.313 5 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 5 L C -1.281 175.561 176.870 -0.046 0.000 1.028 5 L CA -0.489 54.376 54.840 0.042 0.000 0.871 5 L CB 1.015 43.069 42.059 -0.008 0.000 1.242 5 L HN 0.680 nan 8.230 nan 0.000 0.434 6 L N 6.184 127.434 121.223 0.045 0.000 2.260 6 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 6 L C -0.721 176.174 176.870 0.042 0.000 1.057 6 L CA -0.277 54.574 54.840 0.019 0.000 0.811 6 L CB 0.937 43.035 42.059 0.064 0.000 1.184 6 L HN 0.580 nan 8.230 nan 0.000 0.429 7 I N 4.198 124.774 120.570 0.011 0.000 2.436 7 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 7 I C -0.326 175.831 176.117 0.067 0.000 1.010 7 I CA -0.200 61.101 61.300 0.002 0.000 1.098 7 I CB 2.004 39.965 38.000 -0.065 0.000 1.266 7 I HN 0.492 nan 8.210 nan 0.000 0.434 8 S N 3.880 119.663 115.700 0.138 0.000 2.556 8 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 8 S C -1.291 173.415 174.600 0.177 0.000 1.135 8 S CA -0.691 57.638 58.200 0.215 0.000 0.858 8 S CB 1.972 65.451 63.200 0.464 0.000 1.114 8 S HN 0.685 nan 8.310 nan 0.000 0.468 9 D N 1.707 122.193 120.400 0.144 0.000 2.329 9 D HA 0.400 5.040 4.640 -0.000 0.000 0.246 9 D C 1.088 177.447 176.300 0.099 0.000 1.111 9 D CA -0.272 53.787 54.000 0.098 0.000 0.941 9 D CB 0.664 41.516 40.800 0.087 0.000 1.169 9 D HN 0.472 nan 8.370 nan 0.000 0.441 10 L N 0.569 121.804 121.223 0.020 0.000 2.194 10 L HA 0.180 4.520 4.340 -0.000 0.000 0.197 10 L C 0.322 177.235 176.870 0.071 0.000 1.106 10 L CA 0.097 54.919 54.840 -0.030 0.000 0.785 10 L CB -0.437 41.520 42.059 -0.171 0.000 0.960 10 L HN 0.424 nan 8.230 nan 0.000 0.465 11 D N 1.335 121.769 120.400 0.056 0.000 2.493 11 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 11 D C 0.310 176.672 176.300 0.104 0.000 1.142 11 D CA 0.299 54.346 54.000 0.080 0.000 0.872 11 D CB 0.130 40.967 40.800 0.062 0.000 1.173 11 D HN 0.196 nan 8.370 nan 0.000 0.467 12 N N 0.864 119.654 118.700 0.150 0.000 2.857 12 N HA -0.208 4.532 4.740 -0.000 0.000 0.242 12 N C 0.431 175.977 175.510 0.061 0.000 0.983 12 N CA 1.543 54.679 53.050 0.145 0.000 0.934 12 N CB -1.011 37.511 38.487 0.057 0.000 1.115 12 N HN 0.462 nan 8.380 nan 0.000 0.593 13 T N -1.614 113.022 114.554 0.136 0.000 3.478 13 T HA 0.065 4.415 4.350 -0.000 0.000 0.223 13 T C 1.218 176.045 174.700 0.211 0.000 0.958 13 T CA 0.406 62.585 62.100 0.131 0.000 1.324 13 T CB 0.268 69.231 68.868 0.158 0.000 1.262 13 T HN 0.317 nan 8.240 nan 0.000 0.379 14 W N 2.620 123.949 121.300 0.049 0.000 2.441 14 W HA 0.230 4.890 4.660 -0.000 0.000 0.302 14 W C 0.049 176.589 176.519 0.035 0.000 1.191 14 W CA 0.718 58.087 57.345 0.039 0.000 1.327 14 W CB -0.231 29.214 29.460 -0.024 0.000 1.128 14 W HN -0.037 nan 8.180 nan 0.000 0.522 15 V N 0.625 120.739 119.914 0.333 0.000 2.716 15 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 15 V C 0.989 177.186 176.094 0.172 0.000 1.053 15 V CA 0.747 63.169 62.300 0.203 0.000 0.984 15 V CB 0.918 32.819 31.823 0.130 0.000 1.021 15 V HN 0.341 nan 8.190 nan 0.000 0.467 16 G N 2.563 111.383 108.800 0.034 0.000 3.288 16 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.195 16 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.195 16 G C -0.100 174.530 174.900 -0.450 0.000 1.093 16 G CA 0.123 45.151 45.100 -0.121 0.000 0.852 16 G HN 0.622 nan 8.290 nan 0.000 0.453 17 D N 0.983 121.119 120.400 -0.441 0.000 2.464 17 D HA 0.530 5.170 4.640 -0.000 0.000 0.243 17 D C 1.337 177.520 176.300 -0.195 0.000 1.104 17 D CA -0.546 53.239 54.000 -0.357 0.000 0.883 17 D CB 1.659 42.271 40.800 -0.313 0.000 1.050 17 D HN 0.078 nan 8.370 nan 0.000 0.524 18 Q N 2.332 122.044 119.800 -0.148 0.000 2.112 18 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 18 Q C 1.705 177.618 176.000 -0.144 0.000 0.987 18 Q CA 1.803 57.543 55.803 -0.105 0.000 0.858 18 Q CB -0.006 28.691 28.738 -0.069 0.000 0.905 18 Q HN 0.652 nan 8.270 nan 0.000 0.420 19 Q N -1.415 118.283 119.800 -0.170 0.000 2.079 19 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 19 Q C 1.755 177.431 176.000 -0.541 0.000 0.974 19 Q CA 1.419 57.087 55.803 -0.225 0.000 0.840 19 Q CB -0.211 28.446 28.738 -0.136 0.000 0.898 19 Q HN 0.457 nan 8.270 nan 0.000 0.430 20 A N 0.806 123.298 122.820 -0.547 0.000 1.968 20 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 20 A C 1.977 179.229 177.584 -0.554 0.000 1.169 20 A CA 0.840 52.377 52.037 -0.833 0.000 0.638 20 A CB -0.598 18.273 19.000 -0.215 0.000 0.812 20 A HN 0.544 nan 8.150 nan 0.000 0.446 21 L N -0.522 120.506 121.223 -0.326 0.000 2.093 21 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 21 L C 2.301 179.081 176.870 -0.150 0.000 1.085 21 L CA 1.950 56.654 54.840 -0.226 0.000 0.755 21 L CB -0.308 41.717 42.059 -0.056 0.000 0.904 21 L HN 0.474 nan 8.230 nan 0.000 0.435 22 E N -0.721 119.382 120.200 -0.161 0.000 2.072 22 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 22 E C 1.915 178.516 176.600 0.002 0.000 0.985 22 E CA 1.469 57.834 56.400 -0.057 0.000 0.801 22 E CB -0.251 29.418 29.700 -0.052 0.000 0.750 22 E HN 0.794 nan 8.360 nan 0.000 0.452 23 H N -0.086 118.980 119.070 -0.007 0.000 2.529 23 H HA 0.025 4.581 4.556 -0.000 0.000 0.277 23 H C 2.255 177.586 175.328 0.006 0.000 0.999 23 H CA 0.255 56.306 56.048 0.005 0.000 1.256 23 H CB 0.031 29.786 29.762 -0.012 0.000 1.402 23 H HN 0.103 nan 8.280 nan 0.000 0.566 24 L N 1.445 122.783 121.223 0.192 0.000 2.072 24 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 24 L C 2.404 179.327 176.870 0.089 0.000 1.079 24 L CA 1.411 56.285 54.840 0.057 0.000 0.752 24 L CB -0.456 41.452 42.059 -0.252 0.000 0.906 24 L HN 0.164 nan 8.230 nan 0.000 0.436 25 Q N -0.779 119.077 119.800 0.094 0.000 2.172 25 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 25 Q C 2.085 178.190 176.000 0.176 0.000 0.964 25 Q CA 1.350 57.272 55.803 0.199 0.000 0.855 25 Q CB 0.019 28.904 28.738 0.244 0.000 0.918 25 Q HN 0.482 nan 8.270 nan 0.000 0.444 26 E N 0.163 120.457 120.200 0.157 0.000 2.072 26 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 26 E C 1.519 178.207 176.600 0.148 0.000 0.985 26 E CA 0.934 57.417 56.400 0.138 0.000 0.801 26 E CB -0.223 29.556 29.700 0.132 0.000 0.750 26 E HN 0.375 nan 8.360 nan 0.000 0.452 27 Y N 0.757 121.090 120.300 0.055 0.000 2.049 27 Y HA -0.197 4.353 4.550 -0.000 0.000 0.277 27 Y C 1.832 177.761 175.900 0.050 0.000 1.143 27 Y CA 1.921 60.039 58.100 0.030 0.000 1.115 27 Y CB -0.559 37.897 38.460 -0.007 0.000 0.975 27 Y HN 0.014 nan 8.280 nan 0.000 0.487 28 L N 0.024 121.198 121.223 -0.080 0.000 2.187 28 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 28 L C 2.672 179.600 176.870 0.097 0.000 1.100 28 L CA 1.181 55.959 54.840 -0.104 0.000 0.765 28 L CB -1.250 40.841 42.059 0.053 0.000 0.904 28 L HN 0.480 nan 8.230 nan 0.000 0.437 29 G N -0.517 108.337 108.800 0.090 0.000 2.448 29 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 29 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 29 G C 1.020 175.932 174.900 0.021 0.000 1.127 29 G CA 0.694 45.843 45.100 0.081 0.000 0.766 29 G HN 0.337 nan 8.290 nan 0.000 0.552 30 D N -0.027 120.354 120.400 -0.033 0.000 2.328 30 D HA 0.072 4.711 4.640 -0.000 0.000 0.226 30 D C 1.572 177.831 176.300 -0.069 0.000 1.066 30 D CA 0.195 54.167 54.000 -0.047 0.000 0.861 30 D CB 0.190 40.964 40.800 -0.044 0.000 0.912 30 D HN 0.583 nan 8.370 nan 0.000 0.521 31 R N -0.587 119.876 120.500 -0.061 0.000 2.559 31 R HA 0.292 4.632 4.340 -0.000 0.000 0.448 31 R C 1.158 177.507 176.300 0.082 0.000 0.953 31 R CA -0.501 55.581 56.100 -0.030 0.000 1.086 31 R CB -0.086 30.144 30.300 -0.117 0.000 1.491 31 R HN -0.224 nan 8.270 nan 0.000 0.597 32 R N 1.697 122.213 120.500 0.028 0.000 2.117 32 R HA -0.070 4.270 4.340 -0.000 0.000 0.243 32 R C 1.669 177.748 176.300 -0.368 0.000 1.143 32 R CA 2.310 58.331 56.100 -0.131 0.000 0.968 32 R CB -0.804 29.420 30.300 -0.126 0.000 0.863 32 R HN 0.441 nan 8.270 nan 0.000 0.444 33 G N -0.988 107.681 108.800 -0.219 0.000 2.920 33 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.208 33 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.208 33 G C 0.630 175.384 174.900 -0.243 0.000 1.159 33 G CA -0.028 44.918 45.100 -0.256 0.000 0.784 33 G HN 0.299 nan 8.290 nan 0.000 0.535 34 N N 0.028 118.647 118.700 -0.135 0.000 2.280 34 N HA 0.172 4.912 4.740 -0.000 0.000 0.192 34 N C -0.512 175.022 175.510 0.040 0.000 1.109 34 N CA 0.075 53.106 53.050 -0.031 0.000 0.855 34 N CB 0.474 38.999 38.487 0.064 0.000 0.974 34 N HN 0.489 nan 8.380 nan 0.000 0.482 35 F N -1.711 118.100 119.950 -0.232 0.000 2.641 35 F HA 0.467 4.994 4.527 -0.000 0.000 0.308 35 F C -1.468 174.178 175.800 -0.256 0.000 1.105 35 F CA -1.658 56.216 58.000 -0.209 0.000 0.964 35 F CB 0.320 39.256 39.000 -0.108 0.000 1.294 35 F HN -0.256 nan 8.300 nan 0.000 0.442 36 Y N 2.858 123.153 120.300 -0.008 0.000 2.313 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 36 Y C -0.359 175.562 175.900 0.034 0.000 1.071 36 Y CA -0.768 57.288 58.100 -0.074 0.000 1.169 36 Y CB 1.715 40.184 38.460 0.015 0.000 1.192 36 Y HN 0.707 nan 8.280 nan 0.000 0.487 37 L N 3.642 124.895 121.223 0.049 0.000 2.322 37 L HA 0.884 5.224 4.340 -0.000 0.000 0.281 37 L C -0.898 175.836 176.870 -0.227 0.000 1.014 37 L CA -0.674 54.153 54.840 -0.022 0.000 0.815 37 L CB 1.159 43.152 42.059 -0.109 0.000 1.247 37 L HN 0.636 nan 8.230 nan 0.000 0.421 38 A N 4.539 127.206 122.820 -0.254 0.000 2.398 38 A HA 0.585 4.905 4.320 -0.000 0.000 0.301 38 A C -1.771 175.638 177.584 -0.292 0.000 1.041 38 A CA -0.386 51.480 52.037 -0.285 0.000 0.711 38 A CB 0.637 19.573 19.000 -0.107 0.000 1.240 38 A HN 0.675 nan 8.150 nan 0.000 0.420 39 Y N 1.483 121.598 120.300 -0.307 0.000 2.353 39 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 39 Y C 0.786 176.637 175.900 -0.082 0.000 0.972 39 Y CA -0.613 57.332 58.100 -0.258 0.000 1.157 39 Y CB 1.834 40.054 38.460 -0.399 0.000 1.157 39 Y HN 0.792 nan 8.280 nan 0.000 0.495 40 A N 3.660 126.548 122.820 0.113 0.000 2.540 40 A HA 0.423 4.743 4.320 -0.000 0.000 0.340 40 A C -0.112 177.524 177.584 0.086 0.000 1.424 40 A CA -0.415 51.666 52.037 0.073 0.000 0.940 40 A CB 0.447 19.451 19.000 0.006 0.000 1.149 40 A HN 0.620 nan 8.150 nan 0.000 0.505 41 T N 0.518 115.145 114.554 0.122 0.000 2.950 41 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 41 T C 1.228 175.991 174.700 0.105 0.000 1.035 41 T CA 0.328 62.490 62.100 0.103 0.000 1.028 41 T CB 1.388 70.321 68.868 0.109 0.000 1.109 41 T HN 0.658 nan 8.240 nan 0.000 0.514 42 G N 1.741 110.595 108.800 0.090 0.000 3.042 42 G HA2 0.171 4.131 3.960 -0.000 0.000 0.212 42 G HA3 0.171 4.131 3.960 -0.000 0.000 0.212 42 G C 0.595 175.552 174.900 0.096 0.000 1.166 42 G CA -0.171 44.985 45.100 0.093 0.000 0.767 42 G HN 0.586 nan 8.290 nan 0.000 0.546 43 R N 0.654 121.211 120.500 0.094 0.000 2.543 43 R HA 0.441 4.781 4.340 -0.000 0.000 0.268 43 R C 0.715 177.077 176.300 0.103 0.000 1.067 43 R CA -0.170 55.978 56.100 0.081 0.000 1.142 43 R CB 0.842 31.174 30.300 0.054 0.000 1.110 43 R HN 0.255 nan 8.270 nan 0.000 0.549 44 S N 0.039 115.792 115.700 0.088 0.000 2.608 44 S HA -0.051 4.419 4.470 -0.000 0.000 0.261 44 S C 0.956 175.594 174.600 0.063 0.000 1.314 44 S CA -0.515 57.760 58.200 0.126 0.000 0.992 44 S CB 0.352 63.628 63.200 0.127 0.000 0.935 44 S HN 0.697 nan 8.310 nan 0.000 0.564 45 Y N 1.302 121.542 120.300 -0.099 0.000 2.181 45 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 45 Y C 2.242 177.846 175.900 -0.492 0.000 1.146 45 Y CA 2.260 60.072 58.100 -0.480 0.000 1.164 45 Y CB -0.999 36.833 38.460 -1.047 0.000 0.982 45 Y HN 0.896 nan 8.280 nan 0.000 0.515 46 H N -1.648 117.204 119.070 -0.363 0.000 2.353 46 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 46 H C 2.638 177.778 175.328 -0.313 0.000 1.090 46 H CA 1.782 57.602 56.048 -0.380 0.000 1.327 46 H CB -0.482 29.181 29.762 -0.164 0.000 1.383 46 H HN 0.290 nan 8.280 nan 0.000 0.508 47 S N -0.225 115.430 115.700 -0.074 0.000 2.382 47 S HA -0.184 4.285 4.470 -0.000 0.000 0.228 47 S C 2.371 176.897 174.600 -0.122 0.000 1.027 47 S CA 0.930 59.091 58.200 -0.065 0.000 0.991 47 S CB -0.405 62.789 63.200 -0.010 0.000 0.823 47 S HN 0.525 nan 8.310 nan 0.000 0.469 48 A N 2.210 124.916 122.820 -0.191 0.000 1.898 48 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 48 A C 2.210 179.636 177.584 -0.263 0.000 1.181 48 A CA 1.109 53.053 52.037 -0.155 0.000 0.620 48 A CB -0.529 18.433 19.000 -0.063 0.000 0.819 48 A HN 0.444 nan 8.150 nan 0.000 0.442 49 R N -0.320 119.822 120.500 -0.597 0.000 2.081 49 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 49 R C 2.362 178.522 176.300 -0.235 0.000 1.131 49 R CA 1.845 57.625 56.100 -0.533 0.000 0.960 49 R CB -1.416 28.443 30.300 -0.734 0.000 0.856 49 R HN 0.725 nan 8.270 nan 0.000 0.436 50 E N 1.679 121.763 120.200 -0.194 0.000 2.023 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 50 E C 2.004 178.568 176.600 -0.061 0.000 1.003 50 E CA 1.552 57.893 56.400 -0.099 0.000 0.809 50 E CB -0.881 28.776 29.700 -0.071 0.000 0.755 50 E HN 0.197 nan 8.360 nan 0.000 0.449 51 L N 0.938 122.127 121.223 -0.055 0.000 2.043 51 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 51 L C 2.793 179.655 176.870 -0.013 0.000 1.075 51 L CA 2.994 57.817 54.840 -0.028 0.000 0.752 51 L CB -0.644 41.398 42.059 -0.029 0.000 0.891 51 L HN 0.627 nan 8.230 nan 0.000 0.432 52 Q N -0.650 119.150 119.800 0.001 0.000 2.152 52 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 52 Q C 2.081 178.101 176.000 0.032 0.000 0.985 52 Q CA 2.168 57.999 55.803 0.048 0.000 0.863 52 Q CB -0.058 28.765 28.738 0.142 0.000 0.904 52 Q HN 0.585 nan 8.270 nan 0.000 0.422 53 K N -0.091 120.311 120.400 0.004 0.000 2.025 53 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 53 K C 2.281 178.886 176.600 0.008 0.000 1.049 53 K CA 1.550 57.839 56.287 0.004 0.000 0.933 53 K CB -0.110 32.381 32.500 -0.015 0.000 0.714 53 K HN 0.330 nan 8.250 nan 0.000 0.438 54 Q N 0.513 120.314 119.800 0.002 0.000 2.014 54 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 54 Q C 2.219 178.227 176.000 0.014 0.000 0.993 54 Q CA 2.175 57.981 55.803 0.005 0.000 0.850 54 Q CB -0.215 28.523 28.738 0.001 0.000 0.916 54 Q HN 0.347 nan 8.270 nan 0.000 0.417 55 V N -3.850 116.078 119.914 0.023 0.000 3.650 55 V HA 0.403 4.523 4.120 -0.000 0.000 0.271 55 V C 0.870 176.998 176.094 0.057 0.000 1.281 55 V CA 0.499 62.821 62.300 0.037 0.000 1.120 55 V CB -0.072 31.780 31.823 0.048 0.000 0.856 55 V HN 0.457 nan 8.190 nan 0.000 0.443 56 G N 1.365 110.200 108.800 0.057 0.000 2.326 56 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.286 56 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.286 56 G C -0.298 174.670 174.900 0.114 0.000 1.096 56 G CA 0.294 45.439 45.100 0.075 0.000 1.003 56 G HN 0.611 nan 8.290 nan 0.000 0.503 57 L N 0.637 121.923 121.223 0.105 0.000 2.426 57 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 57 L C 1.763 178.729 176.870 0.161 0.000 1.169 57 L CA -0.439 54.473 54.840 0.120 0.000 0.836 57 L CB 0.746 42.785 42.059 -0.033 0.000 1.112 57 L HN 0.592 nan 8.230 nan 0.000 0.465 58 M N 0.776 120.505 119.600 0.214 0.000 2.238 58 M HA 0.253 4.733 4.480 -0.000 0.000 0.347 58 M C -0.046 176.286 176.300 0.053 0.000 1.173 58 M CA -0.373 55.020 55.300 0.155 0.000 1.147 58 M CB 0.516 33.245 32.600 0.215 0.000 1.547 58 M HN 0.335 nan 8.290 nan 0.000 0.455 59 E N 4.868 125.079 120.200 0.019 0.000 2.493 59 E HA 0.201 4.551 4.350 -0.000 0.000 0.255 59 E C -2.301 174.150 176.600 -0.248 0.000 0.999 59 E CA -0.890 55.485 56.400 -0.042 0.000 0.934 59 E CB 0.287 29.991 29.700 0.006 0.000 0.940 59 E HN 0.433 nan 8.360 nan 0.000 0.473 60 P HA 0.214 nan 4.420 nan 0.000 0.283 60 P C -0.433 176.545 177.300 -0.537 0.000 1.271 60 P CA -0.380 62.259 63.100 -0.768 0.000 0.841 60 P CB 1.155 31.947 31.700 -1.514 0.000 1.122 61 D N -0.750 119.369 120.400 -0.468 0.000 2.234 61 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 61 D C 0.045 175.853 176.300 -0.820 0.000 0.962 61 D CA 1.692 55.391 54.000 -0.502 0.000 0.855 61 D CB 0.128 40.752 40.800 -0.292 0.000 0.951 61 D HN 0.414 nan 8.370 nan 0.000 0.500 62 Y N -1.921 118.182 120.300 -0.329 0.000 2.625 62 Y HA 0.359 4.909 4.550 -0.000 0.000 0.338 62 Y C -1.215 174.467 175.900 -0.363 0.000 1.123 62 Y CA -1.285 56.673 58.100 -0.236 0.000 1.046 62 Y CB 1.267 39.586 38.460 -0.236 0.000 1.299 62 Y HN -0.256 nan 8.280 nan 0.000 0.464 63 W N 2.934 124.308 121.300 0.123 0.000 2.499 63 W HA 0.643 5.303 4.660 -0.000 0.000 0.320 63 W C -1.472 175.118 176.519 0.118 0.000 1.010 63 W CA -0.517 56.916 57.345 0.146 0.000 1.267 63 W CB 1.201 30.805 29.460 0.241 0.000 1.316 63 W HN 0.167 nan 8.180 nan 0.000 0.431 64 L N 5.004 126.361 121.223 0.224 0.000 2.353 64 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 64 L C 0.839 177.819 176.870 0.184 0.000 1.085 64 L CA -0.331 54.566 54.840 0.094 0.000 0.938 64 L CB -0.362 41.675 42.059 -0.037 0.000 1.312 64 L HN 0.406 nan 8.230 nan 0.000 0.429 65 T N -1.046 113.671 114.554 0.271 0.000 2.862 65 T HA 0.576 4.926 4.350 -0.000 0.000 0.276 65 T C 0.991 175.815 174.700 0.207 0.000 0.974 65 T CA -0.007 62.255 62.100 0.270 0.000 0.966 65 T CB 1.810 70.887 68.868 0.348 0.000 1.072 65 T HN 0.627 nan 8.240 nan 0.000 0.538 66 A N -0.094 122.836 122.820 0.184 0.000 2.640 66 A HA -0.010 4.310 4.320 -0.000 0.000 0.300 66 A C 1.043 178.705 177.584 0.130 0.000 1.499 66 A CA 0.446 52.577 52.037 0.157 0.000 0.759 66 A CB -2.549 16.564 19.000 0.188 0.000 1.048 66 A HN 2.179 nan 8.150 nan 0.000 0.450 67 V N -3.628 116.352 119.914 0.111 0.000 4.868 67 V HA -0.159 3.961 4.120 -0.000 0.000 0.274 67 V C 2.357 178.503 176.094 0.086 0.000 0.450 67 V CA 2.075 64.426 62.300 0.086 0.000 0.773 67 V CB -2.300 29.572 31.823 0.082 0.000 0.704 67 V HN 2.733 nan 8.190 nan 0.000 1.326 68 G N -1.412 107.446 108.800 0.097 0.000 2.176 68 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.253 68 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.253 68 G C 0.710 175.747 174.900 0.229 0.000 0.979 68 G CA 0.849 46.018 45.100 0.115 0.000 0.641 68 G HN 0.859 nan 8.290 nan 0.000 0.530 69 S N 0.160 115.953 115.700 0.155 0.000 2.368 69 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 69 S C 0.891 175.529 174.600 0.064 0.000 1.030 69 S CA 1.633 59.894 58.200 0.101 0.000 0.999 69 S CB -0.014 63.284 63.200 0.164 0.000 0.844 69 S HN 0.772 nan 8.310 nan 0.000 0.459 70 E N -0.262 120.013 120.200 0.124 0.000 2.272 70 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 70 E C -1.328 175.251 176.600 -0.036 0.000 0.877 70 E CA -0.340 56.069 56.400 0.015 0.000 0.755 70 E CB 2.143 31.894 29.700 0.084 0.000 1.192 70 E HN 0.137 nan 8.360 nan 0.000 0.422 71 I N 2.761 123.175 120.570 -0.260 0.000 2.389 71 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 71 I C -1.180 174.727 176.117 -0.349 0.000 0.999 71 I CA -0.820 60.296 61.300 -0.307 0.000 1.129 71 I CB 0.779 38.416 38.000 -0.604 0.000 1.288 71 I HN 0.436 nan 8.210 nan 0.000 0.444 72 Y N 5.123 125.361 120.300 -0.103 0.000 2.342 72 Y HA 0.395 4.945 4.550 -0.000 0.000 0.338 72 Y C 0.612 176.510 175.900 -0.004 0.000 0.965 72 Y CA -0.530 57.505 58.100 -0.107 0.000 1.159 72 Y CB 0.659 38.928 38.460 -0.318 0.000 1.157 72 Y HN 0.457 nan 8.280 nan 0.000 0.486 73 H N 3.915 123.073 119.070 0.147 0.000 2.505 73 H HA 0.139 4.695 4.556 -0.000 0.000 0.358 73 H C -1.555 173.806 175.328 0.055 0.000 1.304 73 H CA -1.863 54.265 56.048 0.133 0.000 1.393 73 H CB 1.014 30.832 29.762 0.092 0.000 1.591 73 H HN 0.388 nan 8.280 nan 0.000 0.595 74 P HA -0.088 nan 4.420 nan 0.000 0.218 74 P C 1.086 178.430 177.300 0.074 0.000 1.149 74 P CA 1.923 65.056 63.100 0.055 0.000 0.817 74 P CB 0.149 31.837 31.700 -0.020 0.000 0.785 75 E N -0.087 120.162 120.200 0.081 0.000 2.489 75 E HA 0.412 4.762 4.350 -0.000 0.000 0.193 75 E C 0.961 177.594 176.600 0.055 0.000 1.057 75 E CA 0.618 57.049 56.400 0.051 0.000 0.866 75 E CB -0.653 29.061 29.700 0.022 0.000 0.916 75 E HN 0.354 nan 8.360 nan 0.000 0.500 76 G N -0.924 107.928 108.800 0.087 0.000 2.347 76 G HA2 0.207 4.167 3.960 -0.000 0.000 0.341 76 G HA3 0.207 4.167 3.960 -0.000 0.000 0.341 76 G C -0.743 174.161 174.900 0.007 0.000 1.287 76 G CA -0.490 44.644 45.100 0.057 0.000 0.984 76 G HN 0.902 nan 8.290 nan 0.000 0.526 77 L N 0.847 121.978 121.223 -0.154 0.000 2.525 77 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 77 L C 0.462 177.250 176.870 -0.137 0.000 1.218 77 L CA -0.014 54.572 54.840 -0.424 0.000 0.878 77 L CB 0.645 42.431 42.059 -0.455 0.000 1.127 77 L HN 0.631 nan 8.230 nan 0.000 0.492 78 D N 3.377 123.719 120.400 -0.096 0.000 2.344 78 D HA 0.014 4.654 4.640 -0.000 0.000 0.253 78 D C 0.510 176.822 176.300 0.021 0.000 1.255 78 D CA -0.071 53.987 54.000 0.096 0.000 0.894 78 D CB 1.440 42.357 40.800 0.195 0.000 1.067 78 D HN 0.701 nan 8.370 nan 0.000 0.492 79 Q N 2.986 122.810 119.800 0.040 0.000 2.311 79 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 79 Q C 1.396 177.430 176.000 0.058 0.000 0.954 79 Q CA 1.342 57.163 55.803 0.029 0.000 0.885 79 Q CB -0.214 28.549 28.738 0.041 0.000 0.963 79 Q HN 0.699 nan 8.270 nan 0.000 0.471 80 H N -0.926 118.165 119.070 0.035 0.000 2.299 80 H HA -0.144 4.412 4.556 -0.000 0.000 0.302 80 H C 1.584 176.924 175.328 0.019 0.000 1.078 80 H CA 2.164 58.242 56.048 0.049 0.000 1.323 80 H CB -0.700 29.126 29.762 0.105 0.000 1.381 80 H HN 0.467 nan 8.280 nan 0.000 0.498 81 W N 1.485 122.552 121.300 -0.388 0.000 2.321 81 W HA -0.279 4.381 4.660 -0.000 0.000 0.306 81 W C 2.222 178.418 176.519 -0.539 0.000 1.217 81 W CA 2.042 59.016 57.345 -0.618 0.000 1.257 81 W CB -0.457 28.605 29.460 -0.663 0.000 1.145 81 W HN 0.431 nan 8.180 nan 0.000 0.509 82 A N 0.548 123.101 122.820 -0.445 0.000 1.902 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 1.633 178.989 177.584 -0.379 0.000 1.181 82 A CA 1.994 53.622 52.037 -0.682 0.000 0.623 82 A CB -1.040 17.719 19.000 -0.402 0.000 0.818 82 A HN 0.277 nan 8.150 nan 0.000 0.443 83 D N -2.017 118.258 120.400 -0.208 0.000 2.269 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 83 D C 1.558 177.744 176.300 -0.191 0.000 0.963 83 D CA 1.117 55.052 54.000 -0.108 0.000 0.864 83 D CB -0.261 40.517 40.800 -0.037 0.000 0.936 83 D HN 0.706 nan 8.370 nan 0.000 0.505 84 Y N 1.340 121.333 120.300 -0.512 0.000 2.220 84 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 84 Y C 2.107 177.670 175.900 -0.563 0.000 1.129 84 Y CA 1.078 58.842 58.100 -0.560 0.000 1.161 84 Y CB -0.083 37.910 38.460 -0.777 0.000 0.997 84 Y HN -0.155 nan 8.280 nan 0.000 0.522 85 L N -0.802 119.929 121.223 -0.819 0.000 2.395 85 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 85 L C 2.233 178.876 176.870 -0.377 0.000 1.130 85 L CA 0.785 55.119 54.840 -0.843 0.000 0.826 85 L CB -0.454 40.899 42.059 -1.176 0.000 0.941 85 L HN 0.125 nan 8.230 nan 0.000 0.451 86 S N -0.934 114.679 115.700 -0.145 0.000 2.461 86 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 86 S C 0.713 175.340 174.600 0.045 0.000 1.005 86 S CA 0.345 58.641 58.200 0.160 0.000 0.942 86 S CB -0.158 63.186 63.200 0.240 0.000 0.776 86 S HN 0.382 nan 8.310 nan 0.000 0.514 87 E N 1.406 121.519 120.200 -0.144 0.000 2.417 87 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 87 E C -0.013 176.473 176.600 -0.189 0.000 1.000 87 E CA 0.104 56.326 56.400 -0.297 0.000 0.919 87 E CB 0.126 29.570 29.700 -0.426 0.000 0.955 87 E HN 0.371 nan 8.360 nan 0.000 0.455 88 H N -0.105 118.990 119.070 0.041 0.000 3.631 88 H HA -0.232 4.324 4.556 -0.000 0.000 0.202 88 H C -0.243 175.152 175.328 0.110 0.000 1.029 88 H CA 1.105 57.180 56.048 0.045 0.000 1.208 88 H CB -1.574 28.198 29.762 0.016 0.000 1.124 88 H HN 0.639 nan 8.280 nan 0.000 0.329 89 W N 2.691 124.001 121.300 0.017 0.000 2.322 89 W HA 0.381 5.041 4.660 -0.000 0.000 0.307 89 W C -0.584 175.931 176.519 -0.007 0.000 1.220 89 W CA -0.199 57.152 57.345 0.011 0.000 1.210 89 W CB 0.705 30.182 29.460 0.028 0.000 1.223 89 W HN 0.111 nan 8.180 nan 0.000 0.511 90 Q N 6.198 125.627 119.800 -0.617 0.000 2.798 90 Q HA 0.084 4.423 4.340 -0.000 0.000 0.250 90 Q C 1.255 176.793 176.000 -0.769 0.000 1.006 90 Q CA -0.348 55.140 55.803 -0.525 0.000 0.759 90 Q CB 1.850 30.430 28.738 -0.264 0.000 1.201 90 Q HN 0.632 nan 8.270 nan 0.000 0.486 91 R N 1.380 121.350 120.500 -0.883 0.000 2.094 91 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 91 R C 0.690 176.807 176.300 -0.305 0.000 1.137 91 R CA 2.114 57.859 56.100 -0.593 0.000 0.943 91 R CB 0.292 30.496 30.300 -0.160 0.000 0.850 91 R HN 0.517 nan 8.270 nan 0.000 0.433 92 D N 0.265 120.536 120.400 -0.215 0.000 2.133 92 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 92 D C 1.893 178.120 176.300 -0.121 0.000 0.997 92 D CA 1.370 55.291 54.000 -0.131 0.000 0.840 92 D CB -0.161 40.577 40.800 -0.102 0.000 0.947 92 D HN 0.367 nan 8.370 nan 0.000 0.452 93 I N 0.251 120.723 120.570 -0.162 0.000 2.233 93 I HA -0.205 3.964 4.170 -0.000 0.000 0.243 93 I C 2.368 178.412 176.117 -0.122 0.000 1.093 93 I CA 0.544 61.767 61.300 -0.128 0.000 1.380 93 I CB -0.115 37.803 38.000 -0.137 0.000 1.067 93 I HN -0.021 nan 8.210 nan 0.000 0.413 94 L N 0.159 121.264 121.223 -0.196 0.000 2.079 94 L HA -0.264 4.075 4.340 -0.000 0.000 0.210 94 L C 2.661 179.503 176.870 -0.047 0.000 1.081 94 L CA 1.420 56.167 54.840 -0.155 0.000 0.752 94 L CB -0.613 41.278 42.059 -0.280 0.000 0.896 94 L HN 0.384 nan 8.230 nan 0.000 0.433 95 Q N 0.003 119.787 119.800 -0.028 0.000 2.079 95 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 95 Q C 2.339 178.386 176.000 0.077 0.000 0.974 95 Q CA 1.480 57.330 55.803 0.078 0.000 0.840 95 Q CB -0.014 28.752 28.738 0.046 0.000 0.898 95 Q HN 0.512 nan 8.270 nan 0.000 0.430 96 A N 0.996 123.827 122.820 0.020 0.000 1.883 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 96 A C 1.979 179.588 177.584 0.041 0.000 1.186 96 A CA 1.487 53.537 52.037 0.022 0.000 0.624 96 A CB -0.720 18.275 19.000 -0.009 0.000 0.822 96 A HN 0.467 nan 8.150 nan 0.000 0.444 97 I N -0.435 120.155 120.570 0.034 0.000 2.142 97 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 97 I C 3.025 179.231 176.117 0.148 0.000 1.078 97 I CA 1.087 62.433 61.300 0.077 0.000 1.343 97 I CB -0.462 37.572 38.000 0.055 0.000 1.046 97 I HN 0.362 nan 8.210 nan 0.000 0.405 98 A N 0.514 123.357 122.820 0.040 0.000 1.883 98 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 98 A C 1.915 179.474 177.584 -0.041 0.000 1.186 98 A CA 2.218 54.169 52.037 -0.143 0.000 0.624 98 A CB -0.731 18.065 19.000 -0.340 0.000 0.822 98 A HN 0.353 nan 8.150 nan 0.000 0.444 99 D N -0.399 120.073 120.400 0.120 0.000 2.265 99 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 99 D C 1.876 178.256 176.300 0.132 0.000 0.977 99 D CA 1.205 55.318 54.000 0.188 0.000 0.871 99 D CB -0.498 40.402 40.800 0.167 0.000 0.925 99 D HN 0.475 nan 8.370 nan 0.000 0.485 100 G N -0.817 108.058 108.800 0.125 0.000 2.534 100 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 100 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 100 G C 0.329 175.203 174.900 -0.044 0.000 1.128 100 G CA -0.295 44.820 45.100 0.024 0.000 0.784 100 G HN 0.163 nan 8.290 nan 0.000 0.542 101 F N 0.881 120.784 119.950 -0.078 0.000 2.444 101 F HA 0.440 4.967 4.527 -0.000 0.000 0.360 101 F C 1.697 177.471 175.800 -0.044 0.000 1.106 101 F CA 0.053 58.006 58.000 -0.078 0.000 1.170 101 F CB 1.113 40.034 39.000 -0.132 0.000 1.113 101 F HN 0.231 nan 8.300 nan 0.000 0.521 102 E N 2.789 123.025 120.200 0.061 0.000 2.153 102 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 102 E C 2.038 178.690 176.600 0.087 0.000 0.988 102 E CA 1.236 57.669 56.400 0.056 0.000 0.811 102 E CB -0.578 29.131 29.700 0.016 0.000 0.746 102 E HN 0.732 nan 8.360 nan 0.000 0.466 103 A N -0.504 122.383 122.820 0.111 0.000 2.209 103 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 103 A C 1.119 178.759 177.584 0.093 0.000 1.158 103 A CA 0.206 52.300 52.037 0.095 0.000 0.742 103 A CB -0.062 18.992 19.000 0.090 0.000 0.790 103 A HN 0.410 nan 8.150 nan 0.000 0.472 104 L N 0.566 121.852 121.223 0.105 0.000 2.287 104 L HA 0.532 4.871 4.340 -0.000 0.000 0.287 104 L C 0.259 177.258 176.870 0.216 0.000 1.022 104 L CA -0.520 54.380 54.840 0.100 0.000 0.814 104 L CB 1.602 43.591 42.059 -0.116 0.000 1.217 104 L HN 0.158 nan 8.230 nan 0.000 0.420 105 K N 4.278 124.836 120.400 0.265 0.000 2.244 105 K HA 0.711 5.031 4.320 -0.000 0.000 0.260 105 K C -2.871 173.868 176.600 0.232 0.000 0.951 105 K CA -1.813 54.615 56.287 0.236 0.000 0.826 105 K CB 1.048 33.656 32.500 0.180 0.000 1.108 105 K HN 0.256 nan 8.250 nan 0.000 0.433 106 P HA 0.056 nan 4.420 nan 0.000 0.266 106 P C -0.386 176.784 177.300 -0.216 0.000 1.195 106 P CA -0.144 62.811 63.100 -0.243 0.000 0.768 106 P CB 0.612 32.187 31.700 -0.207 0.000 0.838 107 Q N 0.550 120.134 119.800 -0.360 0.000 2.316 107 Q HA 0.246 4.586 4.340 -0.000 0.000 0.215 107 Q C 0.568 176.461 176.000 -0.178 0.000 1.020 107 Q CA -0.551 55.047 55.803 -0.341 0.000 0.970 107 Q CB 0.319 28.798 28.738 -0.431 0.000 1.187 107 Q HN 0.422 nan 8.270 nan 0.000 0.546 108 S N 0.381 116.021 115.700 -0.099 0.000 2.554 108 S HA -0.036 4.434 4.470 -0.000 0.000 0.290 108 S C -1.768 172.791 174.600 -0.068 0.000 1.309 108 S CA -0.943 57.225 58.200 -0.053 0.000 1.047 108 S CB 0.246 63.436 63.200 -0.017 0.000 0.828 108 S HN 0.317 nan 8.310 nan 0.000 0.509 109 P HA -0.063 nan 4.420 nan 0.000 0.218 109 P C 1.050 178.326 177.300 -0.040 0.000 1.148 109 P CA 1.122 64.189 63.100 -0.055 0.000 0.822 109 P CB 0.010 31.685 31.700 -0.043 0.000 0.784 110 L N -0.816 120.390 121.223 -0.028 0.000 2.622 110 L HA -0.059 4.281 4.340 -0.000 0.000 0.233 110 L C 1.654 178.525 176.870 0.003 0.000 1.156 110 L CA 0.882 55.713 54.840 -0.014 0.000 0.866 110 L CB -0.525 41.524 42.059 -0.016 0.000 0.980 110 L HN -0.026 nan 8.230 nan 0.000 0.448 111 E N -0.573 119.619 120.200 -0.013 0.000 2.474 111 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 111 E C 0.451 177.053 176.600 0.003 0.000 1.039 111 E CA 0.194 56.592 56.400 -0.003 0.000 0.881 111 E CB 0.337 30.015 29.700 -0.037 0.000 0.970 111 E HN 0.406 nan 8.360 nan 0.000 0.486 112 Q N 1.104 120.899 119.800 -0.009 0.000 2.193 112 Q HA 0.442 4.782 4.340 -0.000 0.000 0.246 112 Q C 0.104 176.123 176.000 0.033 0.000 0.959 112 Q CA -0.616 55.185 55.803 -0.002 0.000 0.904 112 Q CB 1.534 30.246 28.738 -0.043 0.000 1.238 112 Q HN 0.089 nan 8.270 nan 0.000 0.469 113 N N -2.348 116.375 118.700 0.040 0.000 2.961 113 N HA 0.279 5.019 4.740 -0.000 0.000 0.245 113 N C -2.793 172.662 175.510 -0.091 0.000 1.404 113 N CA -1.286 51.782 53.050 0.031 0.000 0.880 113 N CB 0.727 39.323 38.487 0.183 0.000 1.461 113 N HN -0.025 nan 8.380 nan 0.000 0.510 114 P HA -0.109 nan 4.420 nan 0.000 0.218 114 P C -0.165 176.721 177.300 -0.691 0.000 1.147 114 P CA 1.686 64.299 63.100 -0.811 0.000 0.827 114 P CB 0.010 30.666 31.700 -1.740 0.000 0.778 115 W N -1.262 120.017 121.300 -0.034 0.000 2.818 115 W HA 0.381 5.040 4.660 -0.000 0.000 0.403 115 W C 0.341 176.739 176.519 -0.202 0.000 0.991 115 W CA -0.314 56.831 57.345 -0.333 0.000 1.925 115 W CB 0.294 29.431 29.460 -0.538 0.000 1.166 115 W HN -0.072 nan 8.180 nan 0.000 0.605 116 K N 1.767 122.280 120.400 0.189 0.000 2.637 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.248 116 K C -1.222 175.478 176.600 0.167 0.000 0.971 116 K CA -0.353 56.039 56.287 0.175 0.000 0.858 116 K CB 1.150 33.737 32.500 0.144 0.000 1.170 116 K HN -0.054 nan 8.250 nan 0.000 0.443 117 I N 3.249 123.949 120.570 0.216 0.000 2.359 117 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 117 I C -0.476 175.713 176.117 0.119 0.000 1.018 117 I CA -0.641 60.744 61.300 0.142 0.000 1.173 117 I CB 1.755 39.905 38.000 0.250 0.000 1.326 117 I HN 0.418 nan 8.210 nan 0.000 0.462 118 S N 4.817 120.470 115.700 -0.078 0.000 2.537 118 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 118 S C -0.973 173.438 174.600 -0.314 0.000 1.092 118 S CA -0.504 57.665 58.200 -0.051 0.000 1.048 118 S CB 1.519 64.697 63.200 -0.038 0.000 1.053 118 S HN 0.355 nan 8.310 nan 0.000 0.501 119 Y N -0.023 120.235 120.300 -0.069 0.000 2.805 119 Y HA 0.501 5.050 4.550 -0.000 0.000 0.323 119 Y C -0.107 175.750 175.900 -0.072 0.000 1.279 119 Y CA -1.033 57.012 58.100 -0.093 0.000 1.103 119 Y CB 1.198 39.640 38.460 -0.030 0.000 1.324 119 Y HN 0.664 nan 8.280 nan 0.000 0.498 120 H N 0.421 119.638 119.070 0.244 0.000 2.589 120 H HA 0.461 5.017 4.556 -0.000 0.000 0.351 120 H C -1.482 173.931 175.328 0.143 0.000 1.074 120 H CA -1.017 55.133 56.048 0.170 0.000 1.203 120 H CB 2.192 32.029 29.762 0.125 0.000 1.558 120 H HN 0.387 nan 8.280 nan 0.000 0.522 121 L N 2.939 124.320 121.223 0.264 0.000 2.326 121 L HA 0.151 4.491 4.340 -0.000 0.000 0.278 121 L C 0.116 177.069 176.870 0.138 0.000 1.092 121 L CA -0.292 54.635 54.840 0.144 0.000 0.810 121 L CB 0.728 42.850 42.059 0.107 0.000 1.153 121 L HN 0.615 nan 8.230 nan 0.000 0.439 122 D N 6.245 126.706 120.400 0.102 0.000 2.434 122 D HA 0.050 4.690 4.640 -0.000 0.000 0.252 122 D C -1.723 174.623 176.300 0.077 0.000 1.185 122 D CA -1.401 52.650 54.000 0.084 0.000 0.886 122 D CB 1.589 42.432 40.800 0.071 0.000 1.148 122 D HN 0.427 nan 8.370 nan 0.000 0.483 123 P HA -0.159 nan 4.420 nan 0.000 0.218 123 P C 0.712 178.044 177.300 0.054 0.000 1.146 123 P CA 1.304 64.438 63.100 0.057 0.000 0.820 123 P CB 0.230 31.953 31.700 0.037 0.000 0.778 124 Q N -1.781 118.048 119.800 0.048 0.000 2.319 124 Q HA 0.266 4.606 4.340 -0.000 0.000 0.202 124 Q C 0.583 176.610 176.000 0.045 0.000 0.896 124 Q CA -0.325 55.504 55.803 0.042 0.000 0.942 124 Q CB 0.294 29.052 28.738 0.034 0.000 1.083 124 Q HN 0.152 nan 8.270 nan 0.000 0.510 125 A N 0.531 123.383 122.820 0.053 0.000 2.322 125 A HA 0.225 4.545 4.320 -0.000 0.000 0.269 125 A C -0.318 177.297 177.584 0.053 0.000 1.094 125 A CA -0.520 51.548 52.037 0.051 0.000 0.807 125 A CB 0.704 19.735 19.000 0.052 0.000 1.047 125 A HN 0.405 nan 8.150 nan 0.000 0.487 126 C N 3.729 123.056 119.300 0.045 0.000 2.482 126 C HA 0.429 4.889 4.460 -0.000 0.000 0.378 126 C C -0.901 174.115 174.990 0.043 0.000 1.284 126 C CA -1.423 57.623 59.018 0.047 0.000 1.826 126 C CB -0.298 27.465 27.740 0.039 0.000 2.473 126 C HN 0.741 nan 8.230 nan 0.000 0.562 127 P HA -0.177 nan 4.420 nan 0.000 0.217 127 P C 1.720 179.030 177.300 0.016 0.000 1.148 127 P CA 2.703 65.848 63.100 0.075 0.000 0.834 127 P CB -0.118 31.692 31.700 0.184 0.000 0.783 128 T N -3.503 111.071 114.554 0.035 0.000 2.918 128 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 128 T C 1.761 176.464 174.700 0.006 0.000 1.104 128 T CA 0.976 63.092 62.100 0.027 0.000 1.114 128 T CB -1.431 67.459 68.868 0.037 0.000 0.855 128 T HN -0.021 nan 8.240 nan 0.000 0.518 129 V N 1.252 121.162 119.914 -0.007 0.000 2.490 129 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 129 V C 2.370 178.393 176.094 -0.119 0.000 1.061 129 V CA 1.312 63.616 62.300 0.008 0.000 1.064 129 V CB -0.641 31.205 31.823 0.039 0.000 0.670 129 V HN 0.519 nan 8.190 nan 0.000 0.461 130 I N 0.465 120.905 120.570 -0.217 0.000 2.264 130 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 130 I C 2.275 178.289 176.117 -0.172 0.000 1.111 130 I CA 1.773 62.884 61.300 -0.315 0.000 1.382 130 I CB -1.552 36.182 38.000 -0.444 0.000 1.060 130 I HN 0.373 nan 8.210 nan 0.000 0.418 131 D N 0.816 121.173 120.400 -0.071 0.000 2.097 131 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 131 D C 2.282 178.576 176.300 -0.011 0.000 0.989 131 D CA 1.107 55.099 54.000 -0.013 0.000 0.827 131 D CB -0.320 40.495 40.800 0.025 0.000 0.966 131 D HN 0.468 nan 8.370 nan 0.000 0.456 132 Q N -0.131 119.675 119.800 0.010 0.000 2.061 132 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 132 Q C 2.242 178.274 176.000 0.054 0.000 0.984 132 Q CA 0.712 56.563 55.803 0.080 0.000 0.846 132 Q CB -0.221 28.631 28.738 0.190 0.000 0.902 132 Q HN 0.199 nan 8.270 nan 0.000 0.421 133 L N 0.805 121.929 121.223 -0.166 0.000 1.970 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 133 L C 2.126 178.890 176.870 -0.176 0.000 1.071 133 L CA 2.207 56.798 54.840 -0.414 0.000 0.751 133 L CB -1.118 40.464 42.059 -0.796 0.000 0.889 133 L HN 0.124 nan 8.230 nan 0.000 0.432 134 T N -0.261 114.214 114.554 -0.132 0.000 2.597 134 T HA -0.323 4.027 4.350 -0.000 0.000 0.267 134 T C 1.701 176.393 174.700 -0.013 0.000 1.053 134 T CA 1.983 64.051 62.100 -0.054 0.000 1.165 134 T CB -0.404 68.453 68.868 -0.018 0.000 0.863 134 T HN 0.618 nan 8.240 nan 0.000 0.427 135 E N 0.488 120.690 120.200 0.005 0.000 2.070 135 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 135 E C 2.279 178.894 176.600 0.026 0.000 1.004 135 E CA 1.394 57.808 56.400 0.023 0.000 0.805 135 E CB -0.289 29.432 29.700 0.034 0.000 0.744 135 E HN 0.488 nan 8.360 nan 0.000 0.451 136 M N 0.270 119.894 119.600 0.041 0.000 2.117 136 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 136 M C 2.152 178.467 176.300 0.026 0.000 1.065 136 M CA 1.368 56.701 55.300 0.055 0.000 1.114 136 M CB 0.028 32.707 32.600 0.132 0.000 1.361 136 M HN 0.230 nan 8.290 nan 0.000 0.408 137 L N -0.288 120.937 121.223 0.004 0.000 2.027 137 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 137 L C 2.527 179.395 176.870 -0.004 0.000 1.074 137 L CA 1.002 55.835 54.840 -0.012 0.000 0.745 137 L CB -0.850 41.192 42.059 -0.028 0.000 0.898 137 L HN 0.214 nan 8.230 nan 0.000 0.433 138 K N 0.606 121.011 120.400 0.007 0.000 2.074 138 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 138 K C 1.781 178.385 176.600 0.006 0.000 1.048 138 K CA 1.444 57.739 56.287 0.013 0.000 0.926 138 K CB -0.363 32.149 32.500 0.021 0.000 0.713 138 K HN 0.480 nan 8.250 nan 0.000 0.444 139 E N 0.361 120.565 120.200 0.006 0.000 2.401 139 E HA -0.115 4.235 4.350 -0.000 0.000 0.199 139 E C 1.779 178.375 176.600 -0.007 0.000 1.023 139 E CA 1.341 57.743 56.400 0.003 0.000 0.859 139 E CB -0.227 29.477 29.700 0.007 0.000 0.780 139 E HN 0.485 nan 8.360 nan 0.000 0.523 140 T N -2.808 111.738 114.554 -0.013 0.000 2.915 140 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 140 T C 1.748 176.431 174.700 -0.028 0.000 1.071 140 T CA 0.900 62.984 62.100 -0.026 0.000 1.132 140 T CB 0.037 68.880 68.868 -0.042 0.000 0.878 140 T HN 0.303 nan 8.240 nan 0.000 0.479 141 G N 1.268 110.055 108.800 -0.022 0.000 2.195 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 141 G C 0.073 174.956 174.900 -0.029 0.000 0.984 141 G CA -0.011 45.073 45.100 -0.026 0.000 0.633 141 G HN 0.673 nan 8.290 nan 0.000 0.525 142 I N 3.337 123.891 120.570 -0.026 0.000 2.396 142 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 142 I C -1.388 174.754 176.117 0.042 0.000 1.056 142 I CA -1.949 59.343 61.300 -0.013 0.000 1.365 142 I CB 0.970 38.920 38.000 -0.083 0.000 1.407 142 I HN -0.075 nan 8.210 nan 0.000 0.509 143 P HA -0.037 nan 4.420 nan 0.000 0.248 143 P C -0.341 177.089 177.300 0.216 0.000 1.550 143 P CA 0.445 63.612 63.100 0.112 0.000 1.252 143 P CB 0.231 31.986 31.700 0.092 0.000 1.869 144 V N 2.961 122.984 119.914 0.181 0.000 2.732 144 V HA 0.421 4.541 4.120 -0.000 0.000 0.310 144 V C -0.410 175.783 176.094 0.165 0.000 1.053 144 V CA -0.690 61.768 62.300 0.263 0.000 0.957 144 V CB 2.102 34.030 31.823 0.176 0.000 1.018 144 V HN 0.381 nan 8.190 nan 0.000 0.452 145 Q N 3.550 123.456 119.800 0.177 0.000 2.304 145 Q HA 0.603 4.942 4.340 -0.000 0.000 0.270 145 Q C -2.044 174.023 176.000 0.111 0.000 1.035 145 Q CA -0.623 55.246 55.803 0.109 0.000 0.781 145 Q CB 2.219 31.002 28.738 0.075 0.000 1.261 145 Q HN 0.635 nan 8.270 nan 0.000 0.444 146 V N 6.085 126.050 119.914 0.085 0.000 2.350 146 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 146 V C -0.123 176.033 176.094 0.103 0.000 1.028 146 V CA -0.396 61.950 62.300 0.076 0.000 0.860 146 V CB 1.082 32.920 31.823 0.026 0.000 0.990 146 V HN 0.725 nan 8.190 nan 0.000 0.453 147 I N 5.655 126.302 120.570 0.127 0.000 2.362 147 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 147 I C -0.778 175.491 176.117 0.253 0.000 0.994 147 I CA -0.286 61.109 61.300 0.158 0.000 1.158 147 I CB 1.562 39.636 38.000 0.122 0.000 1.315 147 I HN 0.546 nan 8.210 nan 0.000 0.451 148 F N 6.621 126.608 119.950 0.061 0.000 2.460 148 F HA 0.531 5.058 4.527 -0.000 0.000 0.341 148 F C -0.203 175.639 175.800 0.071 0.000 1.130 148 F CA -0.443 57.596 58.000 0.065 0.000 0.962 148 F CB 1.308 40.341 39.000 0.056 0.000 1.171 148 F HN 0.526 nan 8.300 nan 0.000 0.436 149 S N 2.524 118.201 115.700 -0.038 0.000 2.548 149 S HA 0.495 4.965 4.470 -0.000 0.000 0.286 149 S C -0.173 174.288 174.600 -0.232 0.000 1.098 149 S CA -0.427 57.672 58.200 -0.168 0.000 0.930 149 S CB 1.723 64.919 63.200 -0.006 0.000 1.070 149 S HN 0.842 nan 8.310 nan 0.000 0.480 150 S N 0.779 116.343 115.700 -0.226 0.000 3.561 150 S HA -0.131 4.339 4.470 -0.000 0.000 0.318 150 S C 1.245 175.715 174.600 -0.218 0.000 1.181 150 S CA 1.150 59.257 58.200 -0.156 0.000 0.916 150 S CB -1.930 61.240 63.200 -0.049 0.000 0.966 150 S HN 2.552 nan 8.310 nan 0.000 0.550 151 G N 1.038 109.515 108.800 -0.539 0.000 2.337 151 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.290 151 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.290 151 G C 0.447 175.382 174.900 0.060 0.000 1.003 151 G CA 1.628 46.436 45.100 -0.486 0.000 0.825 151 G HN 0.773 nan 8.290 nan 0.000 0.509 152 K N -1.357 119.141 120.400 0.164 0.000 2.864 152 K HA 0.044 4.364 4.320 -0.000 0.000 0.192 152 K C -0.672 176.215 176.600 0.478 0.000 1.576 152 K CA 0.049 56.548 56.287 0.354 0.000 1.283 152 K CB 0.541 33.119 32.500 0.130 0.000 1.778 152 K HN 0.184 nan 8.250 nan 0.000 0.611 153 D N 2.327 122.965 120.400 0.398 0.000 2.264 153 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 153 D C -0.672 175.893 176.300 0.441 0.000 1.113 153 D CA -0.060 54.177 54.000 0.395 0.000 0.871 153 D CB 2.165 43.124 40.800 0.265 0.000 1.167 153 D HN -0.094 nan 8.370 nan 0.000 0.447 154 V N 3.107 123.211 119.914 0.316 0.000 2.487 154 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 154 V C -0.350 175.870 176.094 0.211 0.000 1.028 154 V CA -0.814 61.625 62.300 0.232 0.000 0.860 154 V CB 2.147 34.021 31.823 0.085 0.000 0.991 154 V HN 0.395 nan 8.190 nan 0.000 0.427 155 D N 4.497 125.007 120.400 0.183 0.000 2.505 155 D HA 0.514 5.154 4.640 -0.000 0.000 0.249 155 D C -1.034 175.368 176.300 0.171 0.000 1.082 155 D CA -0.416 53.686 54.000 0.171 0.000 0.839 155 D CB 2.848 43.733 40.800 0.141 0.000 1.317 155 D HN 0.185 nan 8.370 nan 0.000 0.497 156 L N 2.680 124.034 121.223 0.218 0.000 2.277 156 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 156 L C -0.245 176.825 176.870 0.333 0.000 1.028 156 L CA -0.178 54.825 54.840 0.270 0.000 0.835 156 L CB 0.704 42.944 42.059 0.300 0.000 1.215 156 L HN 0.200 nan 8.230 nan 0.000 0.425 157 L N 4.197 125.550 121.223 0.216 0.000 2.301 157 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 157 L C -2.283 174.489 176.870 -0.162 0.000 1.016 157 L CA -2.116 52.697 54.840 -0.045 0.000 0.821 157 L CB 1.992 44.024 42.059 -0.045 0.000 1.346 157 L HN 0.289 nan 8.230 nan 0.000 0.429 158 P HA 0.089 nan 4.420 nan 0.000 0.272 158 P C -0.201 177.019 177.300 -0.133 0.000 1.230 158 P CA -0.211 62.653 63.100 -0.395 0.000 0.788 158 P CB 0.625 31.928 31.700 -0.662 0.000 0.949 159 Q N 1.026 120.813 119.800 -0.021 0.000 2.170 159 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 159 Q C 1.698 177.656 176.000 -0.070 0.000 0.976 159 Q CA 1.415 57.209 55.803 -0.016 0.000 0.858 159 Q CB 0.006 28.752 28.738 0.013 0.000 0.907 159 Q HN 0.322 nan 8.270 nan 0.000 0.433 160 R N -0.358 120.032 120.500 -0.183 0.000 2.193 160 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 160 R C 1.442 177.636 176.300 -0.177 0.000 1.055 160 R CA 0.204 56.173 56.100 -0.218 0.000 0.995 160 R CB -0.091 29.852 30.300 -0.594 0.000 0.893 160 R HN 0.035 nan 8.270 nan 0.000 0.459 161 S N 0.366 115.929 115.700 -0.228 0.000 2.625 161 S HA 0.183 4.653 4.470 -0.000 0.000 0.262 161 S C -0.016 174.620 174.600 0.059 0.000 1.223 161 S CA -0.237 57.912 58.200 -0.086 0.000 0.993 161 S CB 0.460 63.551 63.200 -0.182 0.000 1.051 161 S HN 0.483 nan 8.310 nan 0.000 0.562 162 N N -1.254 117.508 118.700 0.103 0.000 5.585 162 N HA -0.090 4.650 4.740 -0.000 0.000 0.334 162 N C -0.358 175.193 175.510 0.068 0.000 1.735 162 N CA -0.287 52.804 53.050 0.068 0.000 2.163 162 N CB -0.394 38.126 38.487 0.055 0.000 1.058 162 N HN 0.567 nan 8.380 nan 0.000 0.561 163 K N 0.434 120.843 120.400 0.014 0.000 2.155 163 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 163 K C 1.758 178.325 176.600 -0.055 0.000 1.052 163 K CA 1.405 57.677 56.287 -0.024 0.000 0.948 163 K CB -0.179 32.292 32.500 -0.048 0.000 0.728 163 K HN 0.542 nan 8.250 nan 0.000 0.448 164 G N 1.365 110.135 108.800 -0.050 0.000 2.394 164 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 164 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 164 G C 1.313 176.215 174.900 0.004 0.000 1.176 164 G CA 0.421 45.489 45.100 -0.054 0.000 0.786 164 G HN 0.180 nan 8.290 nan 0.000 0.533 165 N N 1.295 120.039 118.700 0.074 0.000 2.166 165 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 165 N C 2.475 178.093 175.510 0.180 0.000 1.019 165 N CA 1.194 54.351 53.050 0.179 0.000 0.856 165 N CB -0.348 38.297 38.487 0.265 0.000 0.993 165 N HN 0.306 nan 8.380 nan 0.000 0.426 166 A N 0.439 123.283 122.820 0.039 0.000 1.898 166 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 166 A C 2.416 179.836 177.584 -0.274 0.000 1.181 166 A CA 1.798 53.597 52.037 -0.397 0.000 0.620 166 A CB -1.034 17.750 19.000 -0.361 0.000 0.819 166 A HN 0.244 nan 8.150 nan 0.000 0.442 167 T N 0.093 114.550 114.554 -0.160 0.000 2.652 167 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 167 T C 2.095 176.719 174.700 -0.128 0.000 1.039 167 T CA 1.899 63.906 62.100 -0.156 0.000 1.153 167 T CB -0.308 68.484 68.868 -0.126 0.000 0.863 167 T HN 0.619 nan 8.240 nan 0.000 0.428 168 Q N -0.583 119.184 119.800 -0.056 0.000 2.096 168 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 168 Q C 2.087 178.070 176.000 -0.029 0.000 0.982 168 Q CA 1.737 57.526 55.803 -0.023 0.000 0.850 168 Q CB -0.342 28.418 28.738 0.038 0.000 0.901 168 Q HN 0.642 nan 8.270 nan 0.000 0.422 169 Y N 1.048 121.248 120.300 -0.166 0.000 2.128 169 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 169 Y C 1.977 177.723 175.900 -0.257 0.000 1.154 169 Y CA 1.376 59.352 58.100 -0.207 0.000 1.149 169 Y CB -0.362 37.852 38.460 -0.411 0.000 0.976 169 Y HN 0.104 nan 8.280 nan 0.000 0.505 170 L N 0.770 121.774 121.223 -0.365 0.000 2.046 170 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 170 L C 2.299 178.940 176.870 -0.383 0.000 1.077 170 L CA 1.945 56.486 54.840 -0.499 0.000 0.747 170 L CB -0.847 40.920 42.059 -0.487 0.000 0.896 170 L HN 0.363 nan 8.230 nan 0.000 0.432 171 Q N -1.257 118.385 119.800 -0.263 0.000 2.124 171 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 171 Q C 2.184 178.066 176.000 -0.197 0.000 0.977 171 Q CA 1.823 57.505 55.803 -0.200 0.000 0.850 171 Q CB -0.199 28.464 28.738 -0.125 0.000 0.901 171 Q HN 0.660 nan 8.270 nan 0.000 0.429 172 Q N -0.501 119.176 119.800 -0.205 0.000 2.046 172 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 172 Q C 1.960 177.821 176.000 -0.232 0.000 0.975 172 Q CA 1.432 57.123 55.803 -0.186 0.000 0.836 172 Q CB -0.184 28.454 28.738 -0.167 0.000 0.896 172 Q HN 0.451 nan 8.270 nan 0.000 0.428 173 H N 0.678 119.480 119.070 -0.446 0.000 2.319 173 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 173 H C 1.592 176.720 175.328 -0.333 0.000 1.092 173 H CA 1.579 57.368 56.048 -0.432 0.000 1.302 173 H CB -0.051 29.363 29.762 -0.581 0.000 1.373 173 H HN 0.105 nan 8.280 nan 0.000 0.497 174 L N -0.507 120.482 121.223 -0.390 0.000 2.554 174 L HA 0.212 4.552 4.340 -0.000 0.000 0.226 174 L C 1.270 177.963 176.870 -0.294 0.000 1.137 174 L CA 0.391 54.962 54.840 -0.448 0.000 0.863 174 L CB -0.121 41.578 42.059 -0.601 0.000 0.985 174 L HN 0.490 nan 8.230 nan 0.000 0.451 175 A N -0.101 122.582 122.820 -0.227 0.000 2.869 175 A HA -0.192 4.128 4.320 -0.000 0.000 0.280 175 A C 0.411 177.939 177.584 -0.093 0.000 1.458 175 A CA 0.777 52.730 52.037 -0.141 0.000 0.776 175 A CB -1.759 17.170 19.000 -0.120 0.000 1.028 175 A HN 0.250 nan 8.150 nan 0.000 0.547 176 M N 0.448 119.985 119.600 -0.106 0.000 2.367 176 M HA 0.452 4.931 4.480 -0.000 0.000 0.339 176 M C 0.530 176.807 176.300 -0.039 0.000 1.177 176 M CA -0.237 55.031 55.300 -0.053 0.000 1.068 176 M CB 1.023 33.585 32.600 -0.063 0.000 1.602 176 M HN 0.401 nan 8.290 nan 0.000 0.457 177 E N 2.253 122.450 120.200 -0.005 0.000 2.283 177 E HA 0.294 4.644 4.350 -0.000 0.000 0.271 177 E C -1.774 174.834 176.600 0.013 0.000 1.031 177 E CA -1.654 54.750 56.400 0.006 0.000 0.868 177 E CB 0.860 30.576 29.700 0.027 0.000 1.094 177 E HN 0.308 nan 8.360 nan 0.000 0.401 178 P HA -0.155 nan 4.420 nan 0.000 0.216 178 P C 1.264 178.598 177.300 0.057 0.000 1.150 178 P CA 1.565 64.680 63.100 0.026 0.000 0.837 178 P CB 0.212 31.932 31.700 0.033 0.000 0.786 179 S N -1.266 114.479 115.700 0.076 0.000 2.474 179 S HA -0.127 4.342 4.470 -0.000 0.000 0.235 179 S C 1.626 176.370 174.600 0.240 0.000 0.997 179 S CA 0.802 59.076 58.200 0.124 0.000 0.949 179 S CB -0.923 62.333 63.200 0.092 0.000 0.766 179 S HN 0.271 nan 8.310 nan 0.000 0.517 180 Q N 0.750 120.646 119.800 0.160 0.000 2.282 180 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 180 Q C -0.463 175.483 176.000 -0.090 0.000 0.878 180 Q CA 0.129 56.014 55.803 0.136 0.000 0.944 180 Q CB 0.746 29.531 28.738 0.079 0.000 1.100 180 Q HN 0.425 nan 8.270 nan 0.000 0.509 181 T N 1.219 115.738 114.554 -0.059 0.000 2.823 181 T HA 0.492 4.842 4.350 -0.000 0.000 0.279 181 T C -1.128 173.466 174.700 -0.176 0.000 0.998 181 T CA -0.524 61.487 62.100 -0.148 0.000 0.994 181 T CB 1.564 70.385 68.868 -0.079 0.000 0.960 181 T HN -0.030 nan 8.240 nan 0.000 0.448 182 L N 4.972 126.045 121.223 -0.250 0.000 2.349 182 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 182 L C -0.679 176.144 176.870 -0.079 0.000 0.996 182 L CA -0.843 53.903 54.840 -0.155 0.000 0.825 182 L CB 1.362 43.312 42.059 -0.182 0.000 1.243 182 L HN 0.550 nan 8.230 nan 0.000 0.412 183 V N 1.769 121.644 119.914 -0.064 0.000 2.483 183 V HA 0.775 4.895 4.120 -0.000 0.000 0.295 183 V C -0.449 175.619 176.094 -0.043 0.000 1.035 183 V CA -0.609 61.614 62.300 -0.127 0.000 0.896 183 V CB 1.157 32.783 31.823 -0.328 0.000 0.986 183 V HN 0.870 nan 8.190 nan 0.000 0.447 184 C N 3.549 122.855 119.300 0.010 0.000 2.441 184 C HA 1.019 5.479 4.460 -0.000 0.000 0.318 184 C C 0.708 175.790 174.990 0.153 0.000 1.222 184 C CA 0.022 59.136 59.018 0.161 0.000 1.474 184 C CB 0.383 28.243 27.740 0.200 0.000 2.125 184 C HN 1.450 nan 8.230 nan 0.000 0.479 185 G N 1.269 110.270 108.800 0.335 0.000 2.708 185 G HA2 0.724 4.684 3.960 -0.000 0.000 0.289 185 G HA3 0.724 4.684 3.960 -0.000 0.000 0.289 185 G C -0.445 174.584 174.900 0.215 0.000 1.416 185 G CA -0.107 45.165 45.100 0.288 0.000 0.829 185 G HN 0.682 nan 8.290 nan 0.000 0.480 186 D N -2.465 118.012 120.400 0.129 0.000 2.345 186 D HA 0.103 4.743 4.640 -0.000 0.000 0.290 186 D C 0.868 177.181 176.300 0.023 0.000 1.107 186 D CA 0.864 54.889 54.000 0.042 0.000 0.836 186 D CB 0.577 41.382 40.800 0.010 0.000 1.406 186 D HN 0.601 nan 8.370 nan 0.000 0.532 187 S N -1.017 114.710 115.700 0.045 0.000 2.998 187 S HA 0.574 5.044 4.470 -0.000 0.000 0.323 187 S C 1.397 176.009 174.600 0.020 0.000 1.141 187 S CA -0.071 58.140 58.200 0.018 0.000 0.873 187 S CB 0.914 64.120 63.200 0.010 0.000 1.315 187 S HN -0.018 nan 8.310 nan 0.000 0.637 188 G N 1.302 110.102 108.800 -0.001 0.000 2.484 188 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 188 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 188 G C 0.993 175.903 174.900 0.018 0.000 1.130 188 G CA 0.804 45.908 45.100 0.006 0.000 0.784 188 G HN 0.852 nan 8.290 nan 0.000 0.543 189 N N 0.427 119.146 118.700 0.032 0.000 2.449 189 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 189 N C 0.476 175.994 175.510 0.013 0.000 1.161 189 N CA 0.514 53.587 53.050 0.037 0.000 0.863 189 N CB 0.157 38.679 38.487 0.058 0.000 0.980 189 N HN 0.123 nan 8.380 nan 0.000 0.458 190 D N 0.070 120.480 120.400 0.016 0.000 2.407 190 D HA 0.217 4.857 4.640 -0.000 0.000 0.208 190 D C 1.794 178.080 176.300 -0.024 0.000 1.083 190 D CA -0.178 53.828 54.000 0.010 0.000 0.844 190 D CB 0.566 41.447 40.800 0.136 0.000 0.967 190 D HN 0.242 nan 8.370 nan 0.000 0.506 191 I N 1.380 121.900 120.570 -0.085 0.000 2.194 191 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 191 I C 2.496 178.412 176.117 -0.335 0.000 1.093 191 I CA 1.490 62.588 61.300 -0.337 0.000 1.355 191 I CB -0.432 37.302 38.000 -0.442 0.000 1.046 191 I HN 0.029 nan 8.210 nan 0.000 0.413 192 G N 1.073 109.757 108.800 -0.193 0.000 2.450 192 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 192 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 192 G C 1.706 176.495 174.900 -0.185 0.000 1.130 192 G CA 0.524 45.538 45.100 -0.143 0.000 0.760 192 G HN 0.297 nan 8.290 nan 0.000 0.557 193 L N -0.862 120.181 121.223 -0.301 0.000 2.017 193 L HA 0.019 4.358 4.340 -0.000 0.000 0.208 193 L C 2.522 179.093 176.870 -0.498 0.000 1.073 193 L CA 0.927 55.496 54.840 -0.451 0.000 0.745 193 L CB -0.413 41.226 42.059 -0.701 0.000 0.894 193 L HN 0.193 nan 8.230 nan 0.000 0.432 194 F N -0.342 119.447 119.950 -0.268 0.000 2.661 194 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 194 F C 2.292 178.103 175.800 0.018 0.000 1.137 194 F CA 0.421 58.259 58.000 -0.270 0.000 1.454 194 F CB -0.359 38.189 39.000 -0.753 0.000 1.103 194 F HN 0.061 nan 8.300 nan 0.000 0.577 195 E N -0.355 119.871 120.200 0.043 0.000 2.285 195 E HA -0.050 4.299 4.350 -0.000 0.000 0.194 195 E C 0.929 177.630 176.600 0.168 0.000 0.997 195 E CA 0.418 56.922 56.400 0.173 0.000 0.845 195 E CB 0.037 29.757 29.700 0.033 0.000 0.782 195 E HN 0.119 nan 8.360 nan 0.000 0.491 196 T N 0.025 114.639 114.554 0.099 0.000 2.856 196 T HA -0.000 4.350 4.350 -0.000 0.000 0.306 196 T C 1.122 175.915 174.700 0.155 0.000 1.062 196 T CA 0.136 62.285 62.100 0.081 0.000 1.083 196 T CB 0.998 69.865 68.868 -0.000 0.000 0.984 196 T HN 0.118 nan 8.240 nan 0.000 0.542 197 S N 0.626 116.391 115.700 0.109 0.000 2.671 197 S HA 0.413 4.883 4.470 -0.000 0.000 0.220 197 S C 0.759 175.417 174.600 0.096 0.000 0.951 197 S CA -0.468 57.800 58.200 0.113 0.000 0.932 197 S CB -0.125 63.123 63.200 0.080 0.000 0.777 197 S HN 0.779 nan 8.310 nan 0.000 0.508 198 A N 2.195 125.066 122.820 0.085 0.000 2.296 198 A HA 0.586 4.906 4.320 -0.000 0.000 0.264 198 A C 0.474 178.105 177.584 0.079 0.000 1.097 198 A CA -0.705 51.362 52.037 0.049 0.000 0.811 198 A CB 0.342 19.337 19.000 -0.008 0.000 1.072 198 A HN 0.391 nan 8.150 nan 0.000 0.495 199 R N -0.052 120.442 120.500 -0.008 0.000 2.389 199 R HA 0.450 4.790 4.340 -0.000 0.000 0.295 199 R C 0.248 176.513 176.300 -0.059 0.000 1.075 199 R CA 0.430 56.418 56.100 -0.186 0.000 1.005 199 R CB 0.401 30.339 30.300 -0.603 0.000 0.987 199 R HN 0.852 nan 8.270 nan 0.000 0.452 200 G N 0.018 108.967 108.800 0.248 0.000 2.563 200 G HA2 0.517 4.477 3.960 -0.000 0.000 0.302 200 G HA3 0.517 4.477 3.960 -0.000 0.000 0.302 200 G C -1.506 173.809 174.900 0.692 0.000 1.301 200 G CA -0.457 44.912 45.100 0.449 0.000 0.965 200 G HN 0.391 nan 8.290 nan 0.000 0.480 201 V N 1.731 122.037 119.914 0.653 0.000 2.656 201 V HA 0.695 4.815 4.120 -0.000 0.000 0.307 201 V C -0.898 175.452 176.094 0.427 0.000 1.051 201 V CA -0.963 61.680 62.300 0.571 0.000 0.893 201 V CB 1.584 33.712 31.823 0.508 0.000 0.999 201 V HN 0.607 nan 8.190 nan 0.000 0.426 202 I N 7.060 127.716 120.570 0.144 0.000 2.362 202 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 202 I C 0.164 176.247 176.117 -0.057 0.000 0.994 202 I CA -0.984 60.282 61.300 -0.056 0.000 1.158 202 I CB 1.912 39.701 38.000 -0.351 0.000 1.315 202 I HN 0.621 nan 8.210 nan 0.000 0.451 203 V N 3.909 123.811 119.914 -0.020 0.000 2.963 203 V HA 0.237 4.357 4.120 -0.000 0.000 0.306 203 V C 1.383 177.408 176.094 -0.114 0.000 1.077 203 V CA -0.159 62.107 62.300 -0.056 0.000 1.124 203 V CB 0.689 32.465 31.823 -0.079 0.000 0.987 203 V HN 0.825 nan 8.190 nan 0.000 0.487 204 R N 2.070 122.501 120.500 -0.114 0.000 2.096 204 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 204 R C 1.667 177.900 176.300 -0.111 0.000 1.127 204 R CA 1.622 57.653 56.100 -0.115 0.000 0.968 204 R CB -0.281 29.968 30.300 -0.085 0.000 0.861 204 R HN 1.029 nan 8.270 nan 0.000 0.440 205 N N 0.820 119.432 118.700 -0.145 0.000 2.471 205 N HA -0.011 4.729 4.740 -0.000 0.000 0.205 205 N C -0.266 175.175 175.510 -0.115 0.000 1.251 205 N CA 0.192 53.158 53.050 -0.141 0.000 0.843 205 N CB 0.052 38.388 38.487 -0.252 0.000 1.044 205 N HN -0.003 nan 8.380 nan 0.000 0.461 206 A N 0.685 123.445 122.820 -0.101 0.000 2.483 206 A HA 0.078 4.398 4.320 -0.000 0.000 0.238 206 A C 0.647 178.201 177.584 -0.049 0.000 1.070 206 A CA -0.221 51.772 52.037 -0.074 0.000 0.770 206 A CB 0.413 19.359 19.000 -0.091 0.000 1.008 206 A HN 0.283 nan 8.150 nan 0.000 0.497 207 Q N 1.292 121.072 119.800 -0.034 0.000 2.373 207 Q HA 0.124 4.464 4.340 -0.000 0.000 0.255 207 Q C -1.557 174.437 176.000 -0.010 0.000 0.980 207 Q CA -1.566 54.220 55.803 -0.028 0.000 0.882 207 Q CB 0.291 29.007 28.738 -0.037 0.000 1.249 207 Q HN 0.462 nan 8.270 nan 0.000 0.438 208 P HA -0.274 nan 4.420 nan 0.000 0.217 208 P C 0.634 177.977 177.300 0.071 0.000 1.162 208 P CA 1.957 65.069 63.100 0.020 0.000 0.901 208 P CB 0.269 31.965 31.700 -0.007 0.000 0.793 209 E N -0.778 119.445 120.200 0.039 0.000 2.097 209 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 209 E C 1.962 178.682 176.600 0.199 0.000 1.000 209 E CA 1.001 57.464 56.400 0.105 0.000 0.804 209 E CB -1.308 28.394 29.700 0.003 0.000 0.740 209 E HN 0.147 nan 8.360 nan 0.000 0.454 210 L N 0.817 122.110 121.223 0.117 0.000 2.027 210 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 210 L C 2.076 179.065 176.870 0.197 0.000 1.074 210 L CA 1.519 56.432 54.840 0.121 0.000 0.745 210 L CB -0.379 41.677 42.059 -0.004 0.000 0.898 210 L HN 0.167 nan 8.230 nan 0.000 0.433 211 L N -1.058 120.243 121.223 0.130 0.000 2.012 211 L HA -0.291 4.048 4.340 -0.000 0.000 0.210 211 L C 2.664 179.680 176.870 0.244 0.000 1.073 211 L CA 1.739 56.663 54.840 0.140 0.000 0.748 211 L CB -0.974 41.129 42.059 0.074 0.000 0.891 211 L HN 0.432 nan 8.230 nan 0.000 0.431 212 H N -1.107 118.056 119.070 0.156 0.000 2.353 212 H HA -0.288 4.268 4.556 -0.000 0.000 0.298 212 H C 1.941 177.393 175.328 0.206 0.000 1.103 212 H CA 2.118 58.255 56.048 0.148 0.000 1.293 212 H CB -0.336 29.504 29.762 0.131 0.000 1.372 212 H HN 0.410 nan 8.280 nan 0.000 0.501 213 W N 0.073 121.433 121.300 0.101 0.000 2.358 213 W HA -0.286 4.374 4.660 -0.000 0.000 0.303 213 W C 2.102 178.705 176.519 0.140 0.000 1.208 213 W CA 2.041 59.475 57.345 0.147 0.000 1.274 213 W CB -0.844 28.716 29.460 0.167 0.000 1.138 213 W HN 0.309 nan 8.180 nan 0.000 0.515 214 Y N 1.425 121.856 120.300 0.219 0.000 2.224 214 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 214 Y C 2.135 177.964 175.900 -0.119 0.000 1.146 214 Y CA 2.403 60.544 58.100 0.067 0.000 1.182 214 Y CB -0.553 37.949 38.460 0.070 0.000 0.983 214 Y HN -0.112 nan 8.280 nan 0.000 0.524 215 D N -0.259 120.084 120.400 -0.095 0.000 2.263 215 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 215 D C 1.721 177.780 176.300 -0.402 0.000 0.971 215 D CA 1.355 55.226 54.000 -0.215 0.000 0.867 215 D CB -0.045 40.692 40.800 -0.106 0.000 0.929 215 D HN 0.611 nan 8.370 nan 0.000 0.492 216 Q N -1.656 117.813 119.800 -0.551 0.000 2.390 216 Q HA 0.026 4.366 4.340 -0.000 0.000 0.216 216 Q C 1.369 176.755 176.000 -1.022 0.000 0.916 216 Q CA 0.349 55.683 55.803 -0.782 0.000 0.911 216 Q CB 0.330 28.529 28.738 -0.898 0.000 1.035 216 Q HN 0.320 nan 8.270 nan 0.000 0.541 217 W N 0.336 121.144 121.300 -0.820 0.000 2.940 217 W HA 0.308 4.968 4.660 -0.000 0.000 0.297 217 W C 0.867 177.030 176.519 -0.594 0.000 1.149 217 W CA -0.325 56.521 57.345 -0.832 0.000 1.564 217 W CB 0.245 28.840 29.460 -1.441 0.000 1.010 217 W HN -0.041 nan 8.180 nan 0.000 0.578 218 G N 2.230 110.745 108.800 -0.474 0.000 2.113 218 G HA2 0.013 3.973 3.960 -0.000 0.000 0.263 218 G HA3 0.013 3.973 3.960 -0.000 0.000 0.263 218 G C -0.633 174.174 174.900 -0.156 0.000 0.954 218 G CA 0.304 45.182 45.100 -0.369 0.000 0.996 218 G HN 0.073 nan 8.290 nan 0.000 0.381 219 D N 0.049 120.505 120.400 0.094 0.000 2.569 219 D HA 0.407 5.046 4.640 -0.000 0.000 0.266 219 D C 1.956 178.257 176.300 0.002 0.000 1.164 219 D CA 0.117 54.084 54.000 -0.055 0.000 1.071 219 D CB 1.103 41.822 40.800 -0.135 0.000 1.183 219 D HN 0.241 nan 8.370 nan 0.000 0.613 220 S N -0.336 115.377 115.700 0.021 0.000 2.481 220 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 220 S C 1.605 176.335 174.600 0.217 0.000 0.996 220 S CA 0.676 58.947 58.200 0.119 0.000 0.942 220 S CB -0.445 62.810 63.200 0.090 0.000 0.768 220 S HN 0.596 nan 8.310 nan 0.000 0.520 221 R N 0.599 121.167 120.500 0.113 0.000 2.313 221 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 221 R C -0.228 176.369 176.300 0.495 0.000 0.958 221 R CA 0.156 56.402 56.100 0.243 0.000 1.047 221 R CB -0.550 29.788 30.300 0.064 0.000 0.955 221 R HN 0.536 nan 8.270 nan 0.000 0.481 222 H N 0.089 119.481 119.070 0.537 0.000 2.519 222 H HA 0.173 4.729 4.556 -0.000 0.000 0.316 222 H C -1.714 173.996 175.328 0.637 0.000 1.065 222 H CA -1.014 55.411 56.048 0.628 0.000 1.264 222 H CB 1.180 31.320 29.762 0.631 0.000 1.413 222 H HN 0.083 nan 8.280 nan 0.000 0.465 223 Y N 3.302 123.938 120.300 0.561 0.000 2.352 223 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 223 Y C -0.382 175.511 175.900 -0.011 0.000 0.992 223 Y CA -1.019 57.193 58.100 0.187 0.000 1.100 223 Y CB 0.829 39.276 38.460 -0.021 0.000 1.192 223 Y HN 0.488 nan 8.280 nan 0.000 0.458 224 R N 5.184 125.255 120.500 -0.715 0.000 2.230 224 R HA 0.508 4.848 4.340 -0.000 0.000 0.337 224 R C -0.343 175.427 176.300 -0.883 0.000 1.063 224 R CA -0.330 55.327 56.100 -0.739 0.000 0.935 224 R CB 0.443 30.285 30.300 -0.763 0.000 1.121 224 R HN 0.863 nan 8.270 nan 0.000 0.486 225 A N 2.396 124.906 122.820 -0.517 0.000 2.448 225 A HA -0.003 4.317 4.320 -0.000 0.000 0.239 225 A C 0.896 178.358 177.584 -0.203 0.000 1.080 225 A CA 0.102 51.992 52.037 -0.245 0.000 0.779 225 A CB 0.545 19.601 19.000 0.094 0.000 1.026 225 A HN 0.807 nan 8.150 nan 0.000 0.499 226 Q N -0.154 119.590 119.800 -0.093 0.000 2.339 226 Q HA 0.058 4.398 4.340 -0.000 0.000 0.205 226 Q C 0.273 176.253 176.000 -0.033 0.000 0.925 226 Q CA 0.462 56.221 55.803 -0.072 0.000 0.898 226 Q CB 0.207 28.922 28.738 -0.038 0.000 1.013 226 Q HN 0.785 nan 8.270 nan 0.000 0.504 227 S N 0.544 116.243 115.700 -0.002 0.000 2.652 227 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 227 S C -0.024 174.578 174.600 0.003 0.000 1.243 227 S CA -0.702 57.508 58.200 0.017 0.000 0.999 227 S CB 1.567 64.790 63.200 0.039 0.000 0.973 227 S HN 0.294 nan 8.310 nan 0.000 0.544 228 S N -0.099 115.618 115.700 0.029 0.000 2.704 228 S HA 0.722 5.191 4.470 -0.000 0.000 0.305 228 S C -0.183 174.440 174.600 0.038 0.000 1.107 228 S CA -0.505 57.676 58.200 -0.033 0.000 0.993 228 S CB 0.415 63.618 63.200 0.004 0.000 1.110 228 S HN 0.886 nan 8.310 nan 0.000 0.534 229 H N 0.305 119.380 119.070 0.007 0.000 1.452 229 H HA -0.268 4.288 4.556 -0.000 0.000 0.090 229 H C 1.788 177.098 175.328 -0.030 0.000 2.921 229 H CA 1.093 57.141 56.048 -0.000 0.000 1.901 229 H CB -1.546 28.206 29.762 -0.015 0.000 2.257 229 H HN 1.019 nan 8.280 nan 0.000 0.961 230 A N 0.402 123.257 122.820 0.059 0.000 1.986 230 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 230 A C 2.624 180.171 177.584 -0.061 0.000 1.171 230 A CA 2.641 54.592 52.037 -0.144 0.000 0.640 230 A CB -1.454 17.354 19.000 -0.321 0.000 0.811 230 A HN 0.849 nan 8.150 nan 0.000 0.451 231 G N -0.640 108.187 108.800 0.045 0.000 2.450 231 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.220 231 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.220 231 G C 1.647 176.570 174.900 0.038 0.000 1.130 231 G CA 1.293 46.445 45.100 0.086 0.000 0.760 231 G HN 0.844 nan 8.290 nan 0.000 0.557 232 A N 0.526 123.372 122.820 0.043 0.000 2.015 232 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 232 A C 2.342 179.978 177.584 0.086 0.000 1.163 232 A CA 1.034 53.114 52.037 0.073 0.000 0.646 232 A CB -0.245 18.795 19.000 0.066 0.000 0.806 232 A HN 0.407 nan 8.150 nan 0.000 0.448 233 I N -0.755 119.834 120.570 0.032 0.000 2.286 233 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 233 I C 2.337 178.451 176.117 -0.006 0.000 1.104 233 I CA 0.807 62.122 61.300 0.024 0.000 1.397 233 I CB -0.259 37.697 38.000 -0.073 0.000 1.072 233 I HN 0.280 nan 8.210 nan 0.000 0.417 234 L N 0.514 121.696 121.223 -0.067 0.000 2.056 234 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 234 L C 2.644 179.450 176.870 -0.107 0.000 1.078 234 L CA 1.428 56.182 54.840 -0.144 0.000 0.749 234 L CB -0.481 41.455 42.059 -0.205 0.000 0.901 234 L HN 0.313 nan 8.230 nan 0.000 0.433 235 E N 0.304 120.473 120.200 -0.051 0.000 2.058 235 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 235 E C 2.143 178.692 176.600 -0.086 0.000 0.997 235 E CA 1.397 57.774 56.400 -0.038 0.000 0.801 235 E CB 0.011 29.743 29.700 0.054 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.450 236 A N 0.989 123.810 122.820 0.003 0.000 1.898 236 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 236 A C 2.169 179.886 177.584 0.221 0.000 1.181 236 A CA 1.142 53.210 52.037 0.051 0.000 0.620 236 A CB -0.547 18.657 19.000 0.340 0.000 0.819 236 A HN 0.342 nan 8.150 nan 0.000 0.442 237 I N -0.315 120.374 120.570 0.198 0.000 2.361 237 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 237 I C 2.841 179.029 176.117 0.119 0.000 1.133 237 I CA 1.031 62.489 61.300 0.264 0.000 1.413 237 I CB -0.232 37.861 38.000 0.155 0.000 1.073 237 I HN 0.379 nan 8.210 nan 0.000 0.424 238 A N -0.220 122.588 122.820 -0.021 0.000 1.970 238 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 238 A C 2.127 179.631 177.584 -0.133 0.000 1.170 238 A CA 1.460 53.449 52.037 -0.080 0.000 0.645 238 A CB -0.715 18.217 19.000 -0.113 0.000 0.816 238 A HN 0.470 nan 8.150 nan 0.000 0.447 239 H N -0.736 118.129 119.070 -0.342 0.000 2.270 239 H HA -0.085 4.470 4.556 -0.000 0.000 0.299 239 H C 1.204 176.190 175.328 -0.570 0.000 1.077 239 H CA 2.154 57.842 56.048 -0.600 0.000 1.294 239 H CB -0.453 28.582 29.762 -1.212 0.000 1.371 239 H HN 0.437 nan 8.280 nan 0.000 0.491 240 F N 0.257 119.963 119.950 -0.408 0.000 2.802 240 F HA 0.076 4.602 4.527 -0.000 0.000 0.300 240 F C 0.627 176.037 175.800 -0.649 0.000 1.168 240 F CA 0.792 58.424 58.000 -0.613 0.000 1.433 240 F CB -0.224 38.339 39.000 -0.728 0.000 1.115 240 F HN 0.223 nan 8.300 nan 0.000 0.582 241 D N -0.141 120.100 120.400 -0.265 0.000 2.699 241 D HA -0.249 4.391 4.640 -0.000 0.000 0.239 241 D C -0.409 175.833 176.300 -0.097 0.000 1.136 241 D CA 0.273 54.177 54.000 -0.160 0.000 0.668 241 D CB -1.299 39.403 40.800 -0.163 0.000 1.060 241 D HN 0.026 nan 8.370 nan 0.000 0.429 242 F N 0.289 120.290 119.950 0.085 0.000 2.370 242 F HA 0.462 4.989 4.527 -0.000 0.000 0.324 242 F C 1.547 177.397 175.800 0.082 0.000 1.116 242 F CA -0.640 57.409 58.000 0.082 0.000 1.123 242 F CB 0.638 39.691 39.000 0.089 0.000 1.238 242 F HN 0.070 nan 8.300 nan 0.000 0.536 243 L N 1.117 122.528 121.223 0.314 0.000 3.717 243 L HA -0.301 4.039 4.340 -0.000 0.000 0.414 243 L C 0.597 177.561 176.870 0.157 0.000 1.228 243 L CA -0.283 54.673 54.840 0.194 0.000 0.918 243 L CB -2.466 39.708 42.059 0.190 0.000 1.865 243 L HN 0.621 nan 8.230 nan 0.000 0.922 244 S N 0.000 115.780 115.700 0.133 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.249 58.200 0.082 0.000 1.107 244 S CB 0.000 63.235 63.200 0.059 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517