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 3nn3_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKAKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 0.698 121.091 120.400 -0.012 0.000 2.263 2 D HA -0.184 4.460 4.640 0.007 0.000 0.208 2 D C 1.608 177.896 176.300 -0.020 0.000 0.971 2 D CA 1.371 55.363 54.000 -0.014 0.000 0.867 2 D CB -0.321 40.473 40.800 -0.010 0.000 0.929 2 D HN 0.513 nan 8.370 nan 0.000 0.492 3 R N 0.208 120.695 120.500 -0.020 0.000 2.083 3 R HA -0.218 4.126 4.340 0.007 0.000 0.237 3 R C 1.914 178.190 176.300 -0.040 0.000 1.137 3 R CA 1.705 57.788 56.100 -0.027 0.000 0.951 3 R CB -0.160 30.128 30.300 -0.020 0.000 0.851 3 R HN 0.184 nan 8.270 nan 0.000 0.434 4 E N 0.405 120.587 120.200 -0.031 0.000 2.152 4 E HA -0.129 4.225 4.350 0.007 0.000 0.192 4 E C 1.677 178.248 176.600 -0.049 0.000 0.983 4 E CA 1.292 57.671 56.400 -0.035 0.000 0.818 4 E CB 0.142 29.832 29.700 -0.016 0.000 0.758 4 E HN 0.114 nan 8.360 nan 0.000 0.467 5 K N -0.087 120.290 120.400 -0.039 0.000 2.063 5 K HA -0.062 4.262 4.320 0.007 0.000 0.208 5 K C 1.948 178.512 176.600 -0.060 0.000 1.048 5 K CA 1.062 57.326 56.287 -0.039 0.000 0.928 5 K CB -0.309 32.177 32.500 -0.023 0.000 0.713 5 K HN 0.168 nan 8.250 nan 0.000 0.442 6 L N -0.249 120.931 121.223 -0.073 0.000 2.083 6 L HA -0.158 4.186 4.340 0.007 0.000 0.209 6 L C 1.962 178.655 176.870 -0.295 0.000 1.083 6 L CA 0.548 55.321 54.840 -0.112 0.000 0.752 6 L CB -0.320 41.699 42.059 -0.067 0.000 0.899 6 L HN 0.127 nan 8.230 nan 0.000 0.433 7 L N -0.714 120.338 121.223 -0.286 0.000 2.240 7 L HA -0.068 4.276 4.340 0.007 0.000 0.211 7 L C 2.384 179.139 176.870 -0.191 0.000 1.106 7 L CA 2.023 56.648 54.840 -0.358 0.000 0.793 7 L CB -0.466 41.488 42.059 -0.175 0.000 0.927 7 L HN 0.432 nan 8.230 nan 0.000 0.446 8 T N -5.684 108.800 114.554 -0.116 0.000 3.058 8 T HA 0.159 4.513 4.350 0.007 0.000 0.247 8 T C 0.833 175.500 174.700 -0.055 0.000 0.987 8 T CA -0.447 61.616 62.100 -0.063 0.000 1.062 8 T CB -0.061 68.789 68.868 -0.030 0.000 1.048 8 T HN 0.114 nan 8.240 nan 0.000 0.468 9 E N 2.682 122.851 120.200 -0.052 0.000 2.442 9 E HA 0.304 4.658 4.350 0.007 0.000 0.260 9 E C 0.101 176.676 176.600 -0.043 0.000 1.148 9 E CA -0.067 56.309 56.400 -0.039 0.000 0.976 9 E CB 0.503 30.184 29.700 -0.032 0.000 0.967 9 E HN 0.623 nan 8.360 nan 0.000 0.454 10 S N -0.061 115.614 115.700 -0.041 0.000 2.632 10 S HA 0.519 4.993 4.470 0.007 0.000 0.271 10 S C 1.051 175.613 174.600 -0.063 0.000 1.260 10 S CA -0.237 57.931 58.200 -0.053 0.000 1.010 10 S CB 1.501 64.668 63.200 -0.056 0.000 0.965 10 S HN 0.858 nan 8.310 nan 0.000 0.534 11 G N -0.375 108.364 108.800 -0.102 0.000 2.241 11 G HA2 -0.243 3.721 3.960 0.007 0.000 0.244 11 G HA3 -0.243 3.721 3.960 0.007 0.000 0.244 11 G C 0.032 174.818 174.900 -0.190 0.000 0.998 11 G CA -0.053 44.961 45.100 -0.144 0.000 0.621 11 G HN 1.182 nan 8.290 nan 0.000 0.519 12 V N 1.716 121.577 119.914 -0.087 0.000 2.555 12 V HA 0.458 4.582 4.120 0.007 0.000 0.286 12 V C 0.529 176.639 176.094 0.027 0.000 1.044 12 V CA -0.490 61.823 62.300 0.023 0.000 1.026 12 V CB 0.519 32.386 31.823 0.073 0.000 0.981 12 V HN 0.245 nan 8.190 nan 0.000 0.480 13 Y N 2.315 122.714 120.300 0.164 0.000 2.299 13 Y HA 0.576 5.130 4.550 0.006 0.000 0.326 13 Y C 0.913 176.921 175.900 0.180 0.000 1.164 13 Y CA 0.127 58.329 58.100 0.170 0.000 1.234 13 Y CB 1.342 39.852 38.460 0.084 0.000 1.219 13 Y HN 0.712 nan 8.280 nan 0.000 0.497 14 G N 1.471 110.444 108.800 0.290 0.000 2.544 14 G HA2 0.547 4.511 3.960 0.007 0.000 0.313 14 G HA3 0.547 4.511 3.960 0.007 0.000 0.313 14 G C -1.136 173.650 174.900 -0.189 0.000 1.316 14 G CA -0.605 44.415 45.100 -0.132 0.000 0.944 14 G HN 0.478 nan 8.290 nan 0.000 0.489 15 T N 1.526 115.863 114.554 -0.362 0.000 2.841 15 T HA 0.555 4.909 4.350 0.007 0.000 0.283 15 T C -1.205 173.181 174.700 -0.524 0.000 1.000 15 T CA -0.151 61.824 62.100 -0.207 0.000 0.977 15 T CB 1.079 69.959 68.868 0.019 0.000 0.979 15 T HN 0.265 nan 8.240 nan 0.000 0.446 16 F N 1.977 121.751 119.950 -0.293 0.000 2.427 16 F HA 0.680 5.212 4.527 0.008 0.000 0.348 16 F C 0.310 175.965 175.800 -0.242 0.000 1.125 16 F CA -0.900 56.946 58.000 -0.257 0.000 0.989 16 F CB 1.417 40.247 39.000 -0.284 0.000 1.165 16 F HN 0.636 nan 8.300 nan 0.000 0.442 17 A N 2.443 125.205 122.820 -0.097 0.000 2.343 17 A HA 0.743 5.067 4.320 0.007 0.000 0.308 17 A C -0.509 176.793 177.584 -0.470 0.000 1.092 17 A CA -0.554 51.322 52.037 -0.268 0.000 0.751 17 A CB 1.246 20.181 19.000 -0.108 0.000 1.203 17 A HN 0.580 nan 8.150 nan 0.000 0.452 18 T N 1.813 115.956 114.554 -0.685 0.000 2.888 18 T HA 0.784 5.138 4.350 0.007 0.000 0.284 18 T C -1.201 172.931 174.700 -0.947 0.000 1.017 18 T CA 0.086 61.850 62.100 -0.561 0.000 1.022 18 T CB 0.230 68.939 68.868 -0.264 0.000 1.013 18 T HN 0.383 nan 8.240 nan 0.000 0.465 19 F N 1.160 121.048 119.950 -0.104 0.000 2.613 19 F HA 0.547 5.078 4.527 0.008 0.000 0.310 19 F C 0.004 175.747 175.800 -0.095 0.000 1.085 19 F CA -1.010 56.927 58.000 -0.105 0.000 0.945 19 F CB 2.188 41.101 39.000 -0.145 0.000 1.298 19 F HN 0.292 nan 8.300 nan 0.000 0.455 20 Q N 1.872 121.739 119.800 0.112 0.000 2.372 20 Q HA 0.603 4.947 4.340 0.007 0.000 0.273 20 Q C -1.445 174.551 176.000 -0.007 0.000 1.078 20 Q CA -1.261 54.576 55.803 0.057 0.000 0.806 20 Q CB 2.626 31.416 28.738 0.087 0.000 1.332 20 Q HN 0.729 nan 8.270 nan 0.000 0.435 21 M N 3.212 122.788 119.600 -0.039 0.000 2.180 21 M HA 0.233 4.717 4.480 0.007 0.000 0.358 21 M C -1.077 175.214 176.300 -0.014 0.000 1.233 21 M CA 0.073 55.289 55.300 -0.140 0.000 1.114 21 M CB 0.644 33.140 32.600 -0.173 0.000 1.594 21 M HN 0.474 nan 8.290 nan 0.000 0.467 22 D N 2.857 123.264 120.400 0.012 0.000 2.368 22 D HA 0.047 4.691 4.640 0.007 0.000 0.240 22 D C 0.824 177.230 176.300 0.175 0.000 1.169 22 D CA 0.188 54.272 54.000 0.140 0.000 0.906 22 D CB 0.450 41.367 40.800 0.196 0.000 1.187 22 D HN 0.673 nan 8.370 nan 0.000 0.435 23 H N 0.378 119.593 119.070 0.241 0.000 2.321 23 H HA -0.121 4.439 4.556 0.007 0.000 0.300 23 H C 1.307 176.815 175.328 0.300 0.000 1.087 23 H CA 1.801 58.045 56.048 0.326 0.000 1.319 23 H CB 0.046 29.945 29.762 0.227 0.000 1.379 23 H HN 0.455 nan 8.280 nan 0.000 0.501 24 D N 0.383 120.964 120.400 0.302 0.000 2.351 24 D HA -0.219 4.426 4.640 0.007 0.000 0.216 24 D C 1.947 178.236 176.300 -0.018 0.000 0.968 24 D CA 0.373 54.466 54.000 0.156 0.000 0.899 24 D CB -1.020 39.862 40.800 0.136 0.000 0.907 24 D HN 0.605 nan 8.370 nan 0.000 0.514 25 W N 1.144 122.270 121.300 -0.291 0.000 2.318 25 W HA -0.255 4.410 4.660 0.007 0.000 0.313 25 W C 1.019 177.280 176.519 -0.429 0.000 1.221 25 W CA 1.121 58.134 57.345 -0.554 0.000 1.266 25 W CB -0.670 28.407 29.460 -0.640 0.000 1.150 25 W HN 0.068 nan 8.180 nan 0.000 0.496 26 W N 1.075 122.364 121.300 -0.019 0.000 2.525 26 W HA -0.124 4.539 4.660 0.006 0.000 0.259 26 W C 1.891 178.319 176.519 -0.152 0.000 1.253 26 W CA 0.706 57.979 57.345 -0.121 0.000 1.262 26 W CB -0.686 28.798 29.460 0.039 0.000 1.122 26 W HN -0.169 nan 8.180 nan 0.000 0.607 27 D N 0.465 120.897 120.400 0.053 0.000 2.348 27 D HA -0.011 4.634 4.640 0.007 0.000 0.216 27 D C 0.720 176.952 176.300 -0.114 0.000 0.970 27 D CA 0.783 54.779 54.000 -0.007 0.000 0.889 27 D CB -0.305 40.505 40.800 0.017 0.000 0.912 27 D HN 0.122 nan 8.370 nan 0.000 0.524 28 L N 1.678 122.740 121.223 -0.268 0.000 2.371 28 L HA 0.259 4.603 4.340 0.007 0.000 0.272 28 L C -2.063 174.644 176.870 -0.273 0.000 1.124 28 L CA -1.906 52.741 54.840 -0.321 0.000 0.816 28 L CB 0.302 42.044 42.059 -0.528 0.000 1.129 28 L HN -0.309 nan 8.230 nan 0.000 0.448 29 P HA 0.008 nan 4.420 nan 0.000 0.269 29 P C 0.790 178.001 177.300 -0.148 0.000 1.209 29 P CA -0.070 62.955 63.100 -0.125 0.000 0.776 29 P CB 0.713 32.361 31.700 -0.086 0.000 0.876 30 G N 1.608 110.357 108.800 -0.084 0.000 2.462 30 G HA2 -0.275 3.689 3.960 0.007 0.000 0.220 30 G HA3 -0.275 3.689 3.960 0.007 0.000 0.220 30 G C 1.284 176.153 174.900 -0.051 0.000 1.121 30 G CA 0.665 45.731 45.100 -0.057 0.000 0.758 30 G HN 0.663 nan 8.290 nan 0.000 0.559 31 E N 1.306 121.476 120.200 -0.050 0.000 2.005 31 E HA -0.237 4.117 4.350 0.007 0.000 0.198 31 E C 2.697 179.267 176.600 -0.050 0.000 1.010 31 E CA 2.114 58.492 56.400 -0.036 0.000 0.825 31 E CB -0.521 29.160 29.700 -0.032 0.000 0.769 31 E HN 0.429 nan 8.360 nan 0.000 0.456 32 S N 0.057 115.707 115.700 -0.083 0.000 2.400 32 S HA -0.200 4.274 4.470 0.007 0.000 0.232 32 S C 2.068 176.597 174.600 -0.118 0.000 1.025 32 S CA 1.319 59.464 58.200 -0.093 0.000 0.993 32 S CB -0.403 62.725 63.200 -0.121 0.000 0.808 32 S HN 0.274 nan 8.310 nan 0.000 0.478 33 R N 0.238 120.616 120.500 -0.203 0.000 2.075 33 R HA 0.108 4.453 4.340 0.007 0.000 0.232 33 R C 2.394 178.723 176.300 0.049 0.000 1.126 33 R CA 1.310 57.285 56.100 -0.208 0.000 0.963 33 R CB -0.750 29.319 30.300 -0.385 0.000 0.858 33 R HN 0.340 nan 8.270 nan 0.000 0.435 34 V N 1.068 121.002 119.914 0.034 0.000 2.427 34 V HA -0.224 3.900 4.120 0.007 0.000 0.248 34 V C 2.093 178.226 176.094 0.066 0.000 1.051 34 V CA 1.648 63.989 62.300 0.070 0.000 1.048 34 V CB -0.305 31.547 31.823 0.048 0.000 0.666 34 V HN 0.287 nan 8.190 nan 0.000 0.456 35 I N -0.300 120.294 120.570 0.040 0.000 2.127 35 I HA -0.268 3.906 4.170 0.007 0.000 0.241 35 I C 2.548 178.704 176.117 0.065 0.000 1.075 35 I CA 1.876 63.201 61.300 0.041 0.000 1.334 35 I CB -0.505 37.507 38.000 0.020 0.000 1.040 35 I HN 0.248 nan 8.210 nan 0.000 0.405 36 S N 0.228 115.981 115.700 0.088 0.000 2.399 36 S HA -0.114 4.361 4.470 0.007 0.000 0.231 36 S C 2.059 176.739 174.600 0.133 0.000 1.022 36 S CA 1.031 59.308 58.200 0.129 0.000 0.983 36 S CB -0.192 63.153 63.200 0.241 0.000 0.803 36 S HN 0.231 nan 8.310 nan 0.000 0.480 37 V N 1.845 121.850 119.914 0.153 0.000 2.515 37 V HA -0.164 3.960 4.120 0.007 0.000 0.250 37 V C 2.573 178.732 176.094 0.108 0.000 1.058 37 V CA 1.540 63.922 62.300 0.136 0.000 1.064 37 V CB -1.147 30.768 31.823 0.154 0.000 0.675 37 V HN 0.532 nan 8.190 nan 0.000 0.461 38 A N -0.370 122.505 122.820 0.091 0.000 1.902 38 A HA -0.258 4.066 4.320 0.007 0.000 0.217 38 A C 2.293 179.923 177.584 0.077 0.000 1.181 38 A CA 1.917 53.999 52.037 0.075 0.000 0.623 38 A CB -0.467 18.568 19.000 0.059 0.000 0.818 38 A HN 0.601 nan 8.150 nan 0.000 0.443 39 E N -0.173 120.071 120.200 0.074 0.000 2.038 39 E HA -0.161 4.193 4.350 0.007 0.000 0.195 39 E C 1.971 178.629 176.600 0.098 0.000 1.000 39 E CA 1.698 58.141 56.400 0.071 0.000 0.803 39 E CB -0.181 29.551 29.700 0.052 0.000 0.750 39 E HN 0.295 nan 8.360 nan 0.000 0.448 40 V N 1.763 121.742 119.914 0.109 0.000 2.255 40 V HA -0.306 3.818 4.120 0.007 0.000 0.247 40 V C 2.617 178.817 176.094 0.178 0.000 1.051 40 V CA 2.306 64.710 62.300 0.174 0.000 1.018 40 V CB -0.646 31.305 31.823 0.215 0.000 0.641 40 V HN 0.349 nan 8.190 nan 0.000 0.445 41 K N 0.078 120.560 120.400 0.137 0.000 2.059 41 K HA -0.238 4.086 4.320 0.007 0.000 0.212 41 K C 2.096 178.757 176.600 0.102 0.000 1.050 41 K CA 2.118 58.470 56.287 0.109 0.000 0.927 41 K CB -0.711 31.842 32.500 0.087 0.000 0.714 41 K HN 0.519 nan 8.250 nan 0.000 0.447 42 G N 1.410 110.270 108.800 0.100 0.000 2.402 42 G HA2 -0.242 3.722 3.960 0.007 0.000 0.216 42 G HA3 -0.242 3.722 3.960 0.007 0.000 0.216 42 G C 1.456 176.433 174.900 0.129 0.000 1.162 42 G CA 0.765 45.920 45.100 0.091 0.000 0.777 42 G HN 0.333 nan 8.290 nan 0.000 0.539 43 L N 0.852 122.185 121.223 0.183 0.000 2.017 43 L HA -0.050 4.294 4.340 0.007 0.000 0.208 43 L C 2.925 180.035 176.870 0.399 0.000 1.073 43 L CA 1.446 56.465 54.840 0.298 0.000 0.745 43 L CB -0.358 41.891 42.059 0.316 0.000 0.894 43 L HN 0.082 nan 8.230 nan 0.000 0.432 44 V N -0.253 119.838 119.914 0.296 0.000 2.332 44 V HA -0.304 3.820 4.120 0.007 0.000 0.248 44 V C 2.454 178.607 176.094 0.099 0.000 1.055 44 V CA 2.150 64.555 62.300 0.174 0.000 1.038 44 V CB -0.805 31.041 31.823 0.037 0.000 0.651 44 V HN 0.515 nan 8.190 nan 0.000 0.450 45 E N -0.181 120.069 120.200 0.083 0.000 2.110 45 E HA -0.257 4.097 4.350 0.007 0.000 0.193 45 E C 2.335 178.950 176.600 0.026 0.000 0.988 45 E CA 1.226 57.648 56.400 0.037 0.000 0.804 45 E CB -0.188 29.530 29.700 0.030 0.000 0.745 45 E HN 0.678 nan 8.360 nan 0.000 0.458 46 Q N -0.704 119.125 119.800 0.048 0.000 2.170 46 Q HA -0.153 4.191 4.340 0.007 0.000 0.203 46 Q C 1.276 177.165 176.000 -0.185 0.000 0.976 46 Q CA 1.076 56.839 55.803 -0.066 0.000 0.858 46 Q CB -0.067 28.626 28.738 -0.075 0.000 0.907 46 Q HN 0.426 nan 8.270 nan 0.000 0.433 47 W N 0.061 121.335 121.300 -0.044 0.000 3.256 47 W HA 0.021 4.685 4.660 0.007 0.000 0.269 47 W C 2.252 178.680 176.519 -0.151 0.000 1.310 47 W CA 0.661 57.945 57.345 -0.103 0.000 1.673 47 W CB 0.206 29.555 29.460 -0.185 0.000 1.115 47 W HN 0.123 nan 8.180 nan 0.000 0.686 48 S N -0.713 115.003 115.700 0.027 0.000 2.440 48 S HA -0.135 4.339 4.470 0.007 0.000 0.238 48 S C 2.071 176.658 174.600 -0.021 0.000 1.010 48 S CA 1.380 59.568 58.200 -0.021 0.000 0.972 48 S CB -0.924 62.258 63.200 -0.030 0.000 0.774 48 S HN 0.260 nan 8.310 nan 0.000 0.501 49 G N 1.816 110.596 108.800 -0.033 0.000 2.421 49 G HA2 -0.103 3.861 3.960 0.007 0.000 0.216 49 G HA3 -0.103 3.861 3.960 0.007 0.000 0.216 49 G C 1.578 176.476 174.900 -0.004 0.000 1.171 49 G CA 0.710 45.789 45.100 -0.035 0.000 0.775 49 G HN 0.613 nan 8.290 nan 0.000 0.543 50 K N -0.489 119.933 120.400 0.036 0.000 2.334 50 K HA 0.337 4.662 4.320 0.007 0.000 0.195 50 K C 0.708 177.365 176.600 0.096 0.000 1.045 50 K CA 0.184 56.525 56.287 0.090 0.000 1.004 50 K CB 0.519 33.125 32.500 0.176 0.000 0.837 50 K HN 0.551 nan 8.250 nan 0.000 0.510 51 I N -2.250 118.355 120.570 0.059 0.000 3.006 51 I HA 0.434 4.608 4.170 0.007 0.000 0.306 51 I C -1.879 174.180 176.117 -0.097 0.000 1.250 51 I CA -1.482 59.800 61.300 -0.029 0.000 0.996 51 I CB 1.925 39.847 38.000 -0.130 0.000 1.261 51 I HN -0.255 nan 8.210 nan 0.000 0.442 52 L N 4.809 125.976 121.223 -0.092 0.000 2.313 52 L HA 0.742 5.086 4.340 0.007 0.000 0.283 52 L C -1.311 175.443 176.870 -0.194 0.000 1.013 52 L CA -0.384 54.394 54.840 -0.103 0.000 0.816 52 L CB 1.697 43.754 42.059 -0.004 0.000 1.236 52 L HN 0.534 nan 8.230 nan 0.000 0.419 53 V N 4.750 124.493 119.914 -0.285 0.000 2.540 53 V HA 0.555 4.679 4.120 0.007 0.000 0.302 53 V C -0.439 175.498 176.094 -0.263 0.000 1.035 53 V CA -0.589 61.472 62.300 -0.398 0.000 0.873 53 V CB 1.773 33.170 31.823 -0.709 0.000 0.992 53 V HN 0.815 nan 8.190 nan 0.000 0.428 54 E N 1.954 122.053 120.200 -0.167 0.000 2.277 54 E HA 0.736 5.090 4.350 0.007 0.000 0.266 54 E C -1.146 175.444 176.600 -0.017 0.000 0.901 54 E CA -0.596 55.735 56.400 -0.114 0.000 0.782 54 E CB 2.385 32.047 29.700 -0.062 0.000 1.228 54 E HN 0.665 nan 8.360 nan 0.000 0.424 55 S N 0.981 116.557 115.700 -0.206 0.000 2.566 55 S HA 0.632 5.106 4.470 0.007 0.000 0.298 55 S C -1.426 172.906 174.600 -0.446 0.000 1.083 55 S CA -0.757 57.444 58.200 0.002 0.000 0.978 55 S CB 0.706 64.007 63.200 0.168 0.000 1.073 55 S HN 0.362 nan 8.310 nan 0.000 0.491 56 Y N 0.537 120.915 120.300 0.130 0.000 2.470 56 Y HA 0.487 5.041 4.550 0.008 0.000 0.341 56 Y C -0.734 175.220 175.900 0.089 0.000 1.021 56 Y CA -0.980 57.188 58.100 0.113 0.000 1.025 56 Y CB 1.157 39.698 38.460 0.135 0.000 1.266 56 Y HN 0.528 nan 8.280 nan 0.000 0.448 57 L N 3.844 125.197 121.223 0.216 0.000 2.295 57 L HA 0.306 4.650 4.340 0.007 0.000 0.288 57 L C -0.321 176.657 176.870 0.179 0.000 1.079 57 L CA 0.169 55.118 54.840 0.180 0.000 0.830 57 L CB 0.267 42.415 42.059 0.148 0.000 1.200 57 L HN 0.773 nan 8.230 nan 0.000 0.438 58 L N 3.623 124.944 121.223 0.162 0.000 2.529 58 L HA 0.274 4.618 4.340 0.007 0.000 0.223 58 L C 1.156 178.096 176.870 0.116 0.000 1.113 58 L CA 0.460 55.377 54.840 0.129 0.000 0.861 58 L CB -0.656 41.463 42.059 0.100 0.000 1.012 58 L HN 0.569 nan 8.230 nan 0.000 0.461 59 R N 0.121 120.705 120.500 0.141 0.000 2.484 59 R HA 0.299 4.643 4.340 0.007 0.000 0.293 59 R C 1.134 177.485 176.300 0.085 0.000 1.023 59 R CA 1.026 57.202 56.100 0.127 0.000 1.037 59 R CB -0.037 30.371 30.300 0.181 0.000 0.951 59 R HN 0.355 nan 8.270 nan 0.000 0.418 60 G N 3.226 112.059 108.800 0.056 0.000 2.176 60 G HA2 -0.267 3.697 3.960 0.007 0.000 0.253 60 G HA3 -0.267 3.697 3.960 0.007 0.000 0.253 60 G C 0.360 175.289 174.900 0.048 0.000 0.979 60 G CA 0.331 45.455 45.100 0.040 0.000 0.641 60 G HN 0.575 nan 8.290 nan 0.000 0.530 61 L N -0.534 120.726 121.223 0.062 0.000 2.641 61 L HA 0.332 4.676 4.340 0.007 0.000 0.207 61 L C 0.994 177.894 176.870 0.050 0.000 1.049 61 L CA 0.633 55.511 54.840 0.064 0.000 0.866 61 L CB 0.407 42.523 42.059 0.096 0.000 1.264 61 L HN 0.157 nan 8.230 nan 0.000 0.483 62 S N 1.037 116.769 115.700 0.054 0.000 2.489 62 S HA 0.172 4.646 4.470 0.007 0.000 0.291 62 S C -0.793 173.837 174.600 0.051 0.000 1.151 62 S CA -0.801 57.427 58.200 0.047 0.000 1.082 62 S CB 1.185 64.412 63.200 0.046 0.000 1.019 62 S HN 0.259 nan 8.310 nan 0.000 0.492 63 D N 1.431 121.871 120.400 0.066 0.000 2.423 63 D HA -0.032 4.612 4.640 0.007 0.000 0.238 63 D C -0.368 176.027 176.300 0.157 0.000 1.142 63 D CA 0.063 54.115 54.000 0.086 0.000 0.884 63 D CB 0.066 40.986 40.800 0.201 0.000 1.199 63 D HN 0.772 nan 8.370 nan 0.000 0.438 64 H N -0.863 118.233 119.070 0.043 0.000 2.690 64 H HA -0.072 4.489 4.556 0.007 0.000 0.309 64 H C -0.386 174.964 175.328 0.036 0.000 1.138 64 H CA 1.146 57.221 56.048 0.045 0.000 1.142 64 H CB -1.626 28.159 29.762 0.038 0.000 1.410 64 H HN 0.715 nan 8.280 nan 0.000 0.409 65 A N -0.465 122.411 122.820 0.094 0.000 2.488 65 A HA 0.507 4.831 4.320 0.007 0.000 0.295 65 A C 0.124 177.761 177.584 0.089 0.000 1.045 65 A CA -0.516 51.567 52.037 0.076 0.000 0.703 65 A CB 1.508 20.539 19.000 0.051 0.000 1.271 65 A HN 0.118 nan 8.150 nan 0.000 0.400 66 D N 0.336 120.796 120.400 0.099 0.000 2.431 66 D HA 0.202 4.846 4.640 0.007 0.000 0.235 66 D C -0.141 176.228 176.300 0.115 0.000 0.980 66 D CA 0.997 55.091 54.000 0.156 0.000 0.912 66 D CB 0.605 41.531 40.800 0.211 0.000 1.056 66 D HN 0.391 nan 8.370 nan 0.000 0.494 67 L N 0.381 121.631 121.223 0.045 0.000 2.422 67 L HA 0.511 4.855 4.340 0.007 0.000 0.264 67 L C -1.558 175.318 176.870 0.010 0.000 0.984 67 L CA -0.492 54.347 54.840 -0.003 0.000 0.819 67 L CB 2.529 44.489 42.059 -0.165 0.000 1.330 67 L HN -0.202 nan 8.230 nan 0.000 0.410 68 M N 3.370 122.989 119.600 0.031 0.000 2.457 68 M HA 0.576 5.060 4.480 0.007 0.000 0.300 68 M C -1.824 174.566 176.300 0.151 0.000 1.141 68 M CA -0.415 54.915 55.300 0.049 0.000 0.901 68 M CB 1.673 34.333 32.600 0.099 0.000 1.687 68 M HN 0.496 nan 8.290 nan 0.000 0.449 69 F N 2.532 122.564 119.950 0.136 0.000 2.450 69 F HA 0.579 5.110 4.527 0.007 0.000 0.332 69 F C 0.075 175.810 175.800 -0.109 0.000 1.093 69 F CA -0.826 57.207 58.000 0.055 0.000 1.003 69 F CB 1.421 40.409 39.000 -0.019 0.000 1.151 69 F HN 0.511 nan 8.300 nan 0.000 0.474 70 R N 2.337 122.871 120.500 0.056 0.000 2.265 70 R HA 0.700 5.044 4.340 0.007 0.000 0.328 70 R C -2.054 173.952 176.300 -0.490 0.000 0.969 70 R CA -0.328 55.448 56.100 -0.541 0.000 0.832 70 R CB 0.961 30.900 30.300 -0.601 0.000 1.139 70 R HN 0.516 nan 8.270 nan 0.000 0.457 71 V N 4.857 124.419 119.914 -0.587 0.000 2.409 71 V HA 0.296 4.420 4.120 0.007 0.000 0.291 71 V C -0.673 175.126 176.094 -0.492 0.000 1.020 71 V CA -0.843 61.199 62.300 -0.430 0.000 0.848 71 V CB 1.396 33.066 31.823 -0.255 0.000 0.990 71 V HN 0.832 nan 8.190 nan 0.000 0.430 72 H N 2.714 121.691 119.070 -0.154 0.000 2.467 72 H HA 0.821 5.381 4.556 0.007 0.000 0.326 72 H C 0.155 175.466 175.328 -0.029 0.000 1.094 72 H CA 0.261 56.276 56.048 -0.054 0.000 1.253 72 H CB 1.653 31.399 29.762 -0.027 0.000 1.439 72 H HN 0.937 nan 8.280 nan 0.000 0.479 73 A N 2.378 125.292 122.820 0.157 0.000 2.606 73 A HA 0.405 4.730 4.320 0.007 0.000 0.293 73 A C 0.307 178.016 177.584 0.208 0.000 1.082 73 A CA -0.867 51.246 52.037 0.126 0.000 0.685 73 A CB 1.569 20.605 19.000 0.060 0.000 1.284 73 A HN 0.844 nan 8.150 nan 0.000 0.408 74 R N -0.300 120.304 120.500 0.173 0.000 2.276 74 R HA 0.108 4.452 4.340 0.007 0.000 0.196 74 R C 0.135 176.592 176.300 0.261 0.000 0.961 74 R CA 1.375 57.609 56.100 0.223 0.000 1.024 74 R CB 0.210 30.590 30.300 0.132 0.000 0.940 74 R HN 0.864 nan 8.270 nan 0.000 0.480 75 T N -3.926 110.693 114.554 0.110 0.000 2.909 75 T HA 0.298 4.652 4.350 0.007 0.000 0.299 75 T C 0.726 175.311 174.700 -0.193 0.000 1.073 75 T CA -0.818 61.233 62.100 -0.082 0.000 0.999 75 T CB 1.751 70.596 68.868 -0.039 0.000 1.098 75 T HN -0.114 nan 8.240 nan 0.000 0.477 76 L N 1.506 122.472 121.223 -0.428 0.000 2.313 76 L HA 0.017 4.361 4.340 0.007 0.000 0.214 76 L C 2.917 179.669 176.870 -0.197 0.000 1.119 76 L CA 0.721 55.353 54.840 -0.347 0.000 0.809 76 L CB -0.470 41.274 42.059 -0.525 0.000 0.933 76 L HN 0.907 nan 8.230 nan 0.000 0.449 77 S N 0.304 115.914 115.700 -0.151 0.000 2.365 77 S HA -0.246 4.228 4.470 0.007 0.000 0.225 77 S C 1.584 176.177 174.600 -0.013 0.000 1.039 77 S CA 1.987 60.148 58.200 -0.066 0.000 1.033 77 S CB -0.108 63.072 63.200 -0.033 0.000 0.887 77 S HN 0.439 nan 8.310 nan 0.000 0.447 78 D N 0.257 120.667 120.400 0.017 0.000 2.117 78 D HA -0.042 4.602 4.640 0.007 0.000 0.197 78 D C 2.126 178.375 176.300 -0.085 0.000 0.987 78 D CA 1.503 55.553 54.000 0.082 0.000 0.829 78 D CB -0.908 39.985 40.800 0.155 0.000 0.961 78 D HN 0.420 nan 8.370 nan 0.000 0.460 79 T N 0.699 115.207 114.554 -0.077 0.000 2.746 79 T HA -0.180 4.174 4.350 0.007 0.000 0.267 79 T C 1.871 176.535 174.700 -0.059 0.000 1.039 79 T CA 1.156 63.214 62.100 -0.070 0.000 1.142 79 T CB -0.146 68.703 68.868 -0.031 0.000 0.866 79 T HN 0.222 nan 8.240 nan 0.000 0.444 80 Q N 0.849 120.610 119.800 -0.066 0.000 2.002 80 Q HA -0.218 4.126 4.340 0.007 0.000 0.204 80 Q C 2.443 178.396 176.000 -0.077 0.000 0.988 80 Q CA 1.693 57.466 55.803 -0.051 0.000 0.843 80 Q CB -0.136 28.573 28.738 -0.048 0.000 0.908 80 Q HN 0.580 nan 8.270 nan 0.000 0.420 81 Q N -0.657 119.095 119.800 -0.079 0.000 2.096 81 Q HA -0.202 4.142 4.340 0.007 0.000 0.204 81 Q C 1.933 177.773 176.000 -0.266 0.000 0.982 81 Q CA 1.686 57.459 55.803 -0.050 0.000 0.850 81 Q CB -0.277 28.570 28.738 0.182 0.000 0.901 81 Q HN 0.420 nan 8.270 nan 0.000 0.422 82 F N 1.087 120.528 119.950 -0.848 0.000 2.075 82 F HA -0.179 4.352 4.527 0.007 0.000 0.297 82 F C 1.770 177.333 175.800 -0.395 0.000 1.113 82 F CA 1.298 58.657 58.000 -1.069 0.000 1.218 82 F CB -0.296 37.942 39.000 -1.270 0.000 0.984 82 F HN -0.044 nan 8.300 nan 0.000 0.472 83 L N -0.660 120.304 121.223 -0.432 0.000 2.083 83 L HA -0.215 4.129 4.340 0.007 0.000 0.209 83 L C 2.761 179.542 176.870 -0.149 0.000 1.083 83 L CA 1.510 56.175 54.840 -0.292 0.000 0.752 83 L CB -0.925 41.134 42.059 0.001 0.000 0.899 83 L HN 0.270 nan 8.230 nan 0.000 0.433 84 S N -0.458 115.167 115.700 -0.125 0.000 2.368 84 S HA -0.139 4.335 4.470 0.007 0.000 0.224 84 S C 2.158 176.702 174.600 -0.093 0.000 1.029 84 S CA 1.128 59.283 58.200 -0.074 0.000 0.988 84 S CB -0.047 63.130 63.200 -0.038 0.000 0.838 84 S HN 0.440 nan 8.310 nan 0.000 0.462 85 A N 0.982 123.740 122.820 -0.102 0.000 1.892 85 A HA -0.095 4.229 4.320 0.007 0.000 0.218 85 A C 1.981 179.493 177.584 -0.120 0.000 1.188 85 A CA 1.912 53.917 52.037 -0.052 0.000 0.631 85 A CB -1.241 17.796 19.000 0.063 0.000 0.822 85 A HN 0.677 nan 8.150 nan 0.000 0.447 86 F N 0.200 119.890 119.950 -0.435 0.000 2.095 86 F HA -0.175 4.356 4.527 0.007 0.000 0.298 86 F C 2.215 177.821 175.800 -0.324 0.000 1.104 86 F CA 2.151 59.884 58.000 -0.445 0.000 1.232 86 F CB -0.330 38.249 39.000 -0.702 0.000 0.987 86 F HN 0.166 nan 8.300 nan 0.000 0.475 87 M N -0.257 119.123 119.600 -0.367 0.000 2.460 87 M HA -0.044 4.440 4.480 0.007 0.000 0.263 87 M C 2.212 178.310 176.300 -0.335 0.000 1.071 87 M CA 1.247 56.304 55.300 -0.404 0.000 1.096 87 M CB -0.740 31.780 32.600 -0.133 0.000 1.408 87 M HN 0.341 nan 8.290 nan 0.000 0.463 88 G N -0.055 108.594 108.800 -0.251 0.000 2.551 88 G HA2 -0.054 3.910 3.960 0.007 0.000 0.216 88 G HA3 -0.054 3.910 3.960 0.007 0.000 0.216 88 G C 0.777 175.564 174.900 -0.188 0.000 1.137 88 G CA 0.448 45.441 45.100 -0.179 0.000 0.798 88 G HN 0.490 nan 8.290 nan 0.000 0.536 89 T N -1.164 113.247 114.554 -0.238 0.000 2.856 89 T HA 0.090 4.444 4.350 0.007 0.000 0.329 89 T C 1.535 176.123 174.700 -0.187 0.000 1.094 89 T CA 0.166 62.154 62.100 -0.187 0.000 1.112 89 T CB 1.298 70.034 68.868 -0.221 0.000 1.009 89 T HN 0.156 nan 8.240 nan 0.000 0.550 90 R N 0.905 121.355 120.500 -0.083 0.000 2.091 90 R HA -0.039 4.305 4.340 0.007 0.000 0.238 90 R C 2.262 178.581 176.300 0.032 0.000 1.136 90 R CA 1.986 58.080 56.100 -0.010 0.000 0.959 90 R CB -1.329 29.016 30.300 0.075 0.000 0.856 90 R HN 0.816 nan 8.270 nan 0.000 0.437 91 L N -0.495 120.714 121.223 -0.023 0.000 2.017 91 L HA 0.005 4.349 4.340 0.007 0.000 0.208 91 L C 2.147 178.748 176.870 -0.448 0.000 1.073 91 L CA 1.950 56.689 54.840 -0.168 0.000 0.745 91 L CB -0.907 40.986 42.059 -0.278 0.000 0.894 91 L HN 0.456 nan 8.230 nan 0.000 0.432 92 G N -0.528 107.900 108.800 -0.620 0.000 2.450 92 G HA2 -0.246 3.718 3.960 0.007 0.000 0.220 92 G HA3 -0.246 3.718 3.960 0.007 0.000 0.220 92 G C 1.564 176.178 174.900 -0.478 0.000 1.130 92 G CA 0.546 45.165 45.100 -0.801 0.000 0.760 92 G HN 0.373 nan 8.290 nan 0.000 0.557 93 R N -0.381 119.893 120.500 -0.376 0.000 2.235 93 R HA 0.007 4.351 4.340 0.007 0.000 0.213 93 R C 1.100 177.132 176.300 -0.448 0.000 1.059 93 R CA 0.727 56.604 56.100 -0.371 0.000 0.997 93 R CB -0.148 29.924 30.300 -0.379 0.000 0.884 93 R HN 0.420 nan 8.270 nan 0.000 0.462 94 H N -0.109 118.882 119.070 -0.133 0.000 2.505 94 H HA 0.261 4.821 4.556 0.007 0.000 0.289 94 H C 0.244 175.456 175.328 -0.194 0.000 1.052 94 H CA 0.048 56.047 56.048 -0.080 0.000 1.156 94 H CB 0.261 30.085 29.762 0.103 0.000 1.507 94 H HN 0.015 nan 8.280 nan 0.000 0.548 95 L N 0.607 121.718 121.223 -0.187 0.000 2.344 95 L HA 0.314 4.658 4.340 0.007 0.000 0.272 95 L C 0.307 177.155 176.870 -0.036 0.000 1.035 95 L CA -0.449 54.288 54.840 -0.172 0.000 0.807 95 L CB 1.927 43.806 42.059 -0.299 0.000 1.237 95 L HN -0.096 nan 8.230 nan 0.000 0.442 96 T N 0.767 115.343 114.554 0.037 0.000 2.772 96 T HA 0.232 4.586 4.350 0.007 0.000 0.288 96 T C -0.201 174.571 174.700 0.119 0.000 0.994 96 T CA -0.462 61.680 62.100 0.070 0.000 0.951 96 T CB 1.104 70.013 68.868 0.067 0.000 0.933 96 T HN 0.510 nan 8.240 nan 0.000 0.447 97 S N 2.881 118.654 115.700 0.123 0.000 2.498 97 S HA 0.360 4.834 4.470 0.007 0.000 0.281 97 S C 1.245 175.796 174.600 -0.081 0.000 1.265 97 S CA -0.722 57.502 58.200 0.040 0.000 1.071 97 S CB 0.919 64.150 63.200 0.050 0.000 0.894 97 S HN 0.863 nan 8.310 nan 0.000 0.491 98 G N 2.760 111.444 108.800 -0.194 0.000 3.229 98 G HA2 0.561 4.525 3.960 0.007 0.000 0.165 98 G HA3 0.561 4.525 3.960 0.007 0.000 0.165 98 G C 0.509 175.302 174.900 -0.178 0.000 1.753 98 G CA -0.191 44.823 45.100 -0.143 0.000 1.054 98 G HN 0.851 nan 8.290 nan 0.000 0.544 99 G N -1.488 107.208 108.800 -0.175 0.000 2.599 99 G HA2 0.481 4.446 3.960 0.007 0.000 0.264 99 G HA3 0.481 4.446 3.960 0.007 0.000 0.264 99 G C -1.452 173.323 174.900 -0.209 0.000 1.200 99 G CA -0.158 44.849 45.100 -0.156 0.000 0.896 99 G HN 0.661 nan 8.290 nan 0.000 0.536 100 L N -0.117 120.997 121.223 -0.182 0.000 2.562 100 L HA 0.635 4.979 4.340 0.007 0.000 0.266 100 L C -1.083 175.613 176.870 -0.290 0.000 0.949 100 L CA -0.360 54.341 54.840 -0.233 0.000 0.879 100 L CB 1.714 43.657 42.059 -0.193 0.000 1.278 100 L HN 0.468 nan 8.230 nan 0.000 0.404 101 L N 4.505 125.510 121.223 -0.364 0.000 2.445 101 L HA 0.629 4.973 4.340 0.007 0.000 0.262 101 L C -1.165 175.459 176.870 -0.409 0.000 0.974 101 L CA -0.831 53.806 54.840 -0.337 0.000 0.822 101 L CB 2.378 44.337 42.059 -0.166 0.000 1.339 101 L HN 0.556 nan 8.230 nan 0.000 0.409 102 H N 1.036 120.135 119.070 0.048 0.000 2.622 102 H HA 0.809 5.369 4.556 0.007 0.000 0.363 102 H C -0.447 174.953 175.328 0.119 0.000 1.151 102 H CA -0.831 55.267 56.048 0.083 0.000 1.184 102 H CB 2.631 32.441 29.762 0.079 0.000 1.643 102 H HN 0.757 nan 8.280 nan 0.000 0.531 103 G N 0.362 109.349 108.800 0.312 0.000 2.703 103 G HA2 0.375 4.339 3.960 0.007 0.000 0.294 103 G HA3 0.375 4.339 3.960 0.007 0.000 0.294 103 G C -1.469 173.662 174.900 0.385 0.000 1.451 103 G CA -0.492 44.802 45.100 0.324 0.000 0.869 103 G HN 0.488 nan 8.290 nan 0.000 0.516 104 V N 1.198 121.253 119.914 0.234 0.000 2.567 104 V HA 0.722 4.846 4.120 0.007 0.000 0.289 104 V C 0.777 176.965 176.094 0.156 0.000 1.049 104 V CA 0.016 62.324 62.300 0.014 0.000 0.969 104 V CB 1.567 33.181 31.823 -0.349 0.000 0.995 104 V HN 1.336 nan 8.190 nan 0.000 0.471 105 S N 5.991 121.737 115.700 0.077 0.000 2.565 105 S HA 0.552 5.026 4.470 0.007 0.000 0.274 105 S C -0.499 174.103 174.600 0.003 0.000 1.309 105 S CA -0.443 57.772 58.200 0.026 0.000 1.043 105 S CB 1.027 64.193 63.200 -0.057 0.000 0.939 105 S HN 0.844 nan 8.310 nan 0.000 0.504 106 K N 0.996 121.421 120.400 0.042 0.000 2.477 106 K HA 0.360 4.684 4.320 0.007 0.000 0.255 106 K C -0.772 175.799 176.600 -0.049 0.000 0.952 106 K CA -0.928 55.303 56.287 -0.092 0.000 0.826 106 K CB 1.262 33.526 32.500 -0.394 0.000 1.331 106 K HN 0.569 nan 8.250 nan 0.000 0.437 107 K N 2.808 123.161 120.400 -0.079 0.000 2.489 107 K HA 0.097 4.421 4.320 0.007 0.000 0.278 107 K C -2.206 174.361 176.600 -0.055 0.000 1.000 107 K CA -1.104 55.150 56.287 -0.056 0.000 1.012 107 K CB -0.023 32.437 32.500 -0.067 0.000 0.903 107 K HN 0.480 nan 8.250 nan 0.000 0.485 108 P HA 0.066 nan 4.420 nan 0.000 0.271 108 P C 0.191 177.435 177.300 -0.092 0.000 1.216 108 P CA -0.108 62.988 63.100 -0.006 0.000 0.776 108 P CB 0.726 32.429 31.700 0.005 0.000 0.881 109 T N 1.445 115.915 114.554 -0.140 0.000 2.937 109 T HA -0.017 4.337 4.350 0.007 0.000 0.260 109 T C 0.868 175.278 174.700 -0.482 0.000 1.051 109 T CA 1.513 63.395 62.100 -0.363 0.000 1.141 109 T CB -0.389 68.148 68.868 -0.551 0.000 0.879 109 T HN 0.431 nan 8.240 nan 0.000 0.459 110 Y N -0.332 119.881 120.300 -0.144 0.000 2.498 110 Y HA 0.317 4.872 4.550 0.007 0.000 0.259 110 Y C 2.186 177.602 175.900 -0.807 0.000 1.086 110 Y CA -0.450 57.454 58.100 -0.327 0.000 1.287 110 Y CB -0.205 38.136 38.460 -0.199 0.000 1.146 110 Y HN -0.070 nan 8.280 nan 0.000 0.523 111 V N 0.325 119.876 119.914 -0.606 0.000 2.594 111 V HA -0.313 3.811 4.120 0.007 0.000 0.253 111 V C 2.485 178.322 176.094 -0.428 0.000 1.069 111 V CA 1.785 63.616 62.300 -0.782 0.000 1.082 111 V CB -1.156 30.538 31.823 -0.215 0.000 0.680 111 V HN 0.463 nan 8.190 nan 0.000 0.469 112 A N 0.742 123.414 122.820 -0.248 0.000 1.933 112 A HA -0.098 4.226 4.320 0.007 0.000 0.218 112 A C 2.311 179.852 177.584 -0.071 0.000 1.175 112 A CA 1.826 53.797 52.037 -0.111 0.000 0.628 112 A CB -0.983 17.967 19.000 -0.082 0.000 0.814 112 A HN 0.556 nan 8.150 nan 0.000 0.444 113 G N -1.654 107.079 108.800 -0.112 0.000 2.848 113 G HA2 0.261 4.225 3.960 0.007 0.000 0.208 113 G HA3 0.261 4.225 3.960 0.007 0.000 0.208 113 G C 0.261 175.276 174.900 0.191 0.000 1.152 113 G CA -0.250 44.864 45.100 0.023 0.000 0.789 113 G HN 0.240 nan 8.290 nan 0.000 0.531 114 F N 0.810 120.808 119.950 0.080 0.000 2.406 114 F HA 0.406 4.937 4.527 0.006 0.000 0.327 114 F C -1.684 174.147 175.800 0.051 0.000 1.153 114 F CA -3.585 54.456 58.000 0.068 0.000 1.218 114 F CB 0.107 39.153 39.000 0.076 0.000 1.215 114 F HN -0.165 nan 8.300 nan 0.000 0.570 115 P HA 0.018 nan 4.420 nan 0.000 0.269 115 P C 0.542 177.919 177.300 0.129 0.000 1.217 115 P CA 0.085 63.265 63.100 0.133 0.000 0.783 115 P CB 0.660 32.407 31.700 0.079 0.000 0.898 116 E N 1.225 121.479 120.200 0.089 0.000 2.110 116 E HA -0.175 4.179 4.350 0.007 0.000 0.193 116 E C 1.779 178.422 176.600 0.072 0.000 0.988 116 E CA 2.013 58.459 56.400 0.077 0.000 0.804 116 E CB -0.555 29.177 29.700 0.055 0.000 0.745 116 E HN 0.475 nan 8.360 nan 0.000 0.458 117 S N -0.119 115.617 115.700 0.059 0.000 2.368 117 S HA -0.233 4.241 4.470 0.007 0.000 0.225 117 S C 2.163 176.796 174.600 0.055 0.000 1.030 117 S CA 1.355 59.583 58.200 0.047 0.000 0.999 117 S CB -0.453 62.766 63.200 0.031 0.000 0.844 117 S HN 0.360 nan 8.310 nan 0.000 0.459 118 M N 1.499 121.139 119.600 0.067 0.000 2.159 118 M HA -0.093 4.391 4.480 0.007 0.000 0.263 118 M C 2.038 178.417 176.300 0.132 0.000 1.063 118 M CA 1.544 56.891 55.300 0.078 0.000 1.110 118 M CB -0.227 32.402 32.600 0.049 0.000 1.374 118 M HN 0.248 nan 8.290 nan 0.000 0.411 119 K N -0.816 119.675 120.400 0.152 0.000 2.057 119 K HA -0.117 4.207 4.320 0.007 0.000 0.207 119 K C 1.802 178.461 176.600 0.100 0.000 1.049 119 K CA 1.910 58.283 56.287 0.144 0.000 0.931 119 K CB -0.418 32.154 32.500 0.120 0.000 0.714 119 K HN 0.389 nan 8.250 nan 0.000 0.440 120 T N 1.463 116.063 114.554 0.077 0.000 2.746 120 T HA -0.137 4.218 4.350 0.007 0.000 0.267 120 T C 1.673 176.409 174.700 0.060 0.000 1.039 120 T CA 1.150 63.286 62.100 0.059 0.000 1.142 120 T CB -0.091 68.805 68.868 0.046 0.000 0.866 120 T HN 0.252 nan 8.240 nan 0.000 0.444 121 E N 0.709 120.946 120.200 0.062 0.000 2.077 121 E HA -0.060 4.294 4.350 0.007 0.000 0.193 121 E C 2.273 178.918 176.600 0.075 0.000 0.989 121 E CA 0.841 57.276 56.400 0.058 0.000 0.800 121 E CB -0.261 29.469 29.700 0.050 0.000 0.746 121 E HN 0.461 nan 8.360 nan 0.000 0.452 122 L N 0.816 122.097 121.223 0.097 0.000 2.141 122 L HA -0.198 4.146 4.340 0.007 0.000 0.209 122 L C 2.614 179.541 176.870 0.094 0.000 1.094 122 L CA 0.790 55.699 54.840 0.114 0.000 0.763 122 L CB -0.242 41.909 42.059 0.154 0.000 0.908 122 L HN 0.089 nan 8.230 nan 0.000 0.437 123 Q N -0.129 119.718 119.800 0.079 0.000 2.083 123 Q HA -0.008 4.336 4.340 0.007 0.000 0.198 123 Q C 0.809 176.844 176.000 0.058 0.000 0.969 123 Q CA 0.484 56.325 55.803 0.064 0.000 0.838 123 Q CB -0.309 28.462 28.738 0.054 0.000 0.900 123 Q HN 0.245 nan 8.270 nan 0.000 0.436 124 V N 3.827 123.774 119.914 0.055 0.000 2.584 124 V HA -0.115 4.009 4.120 0.007 0.000 0.303 124 V C 0.524 176.650 176.094 0.055 0.000 1.035 124 V CA -0.067 62.262 62.300 0.048 0.000 1.172 124 V CB -0.166 31.682 31.823 0.042 0.000 0.896 124 V HN 0.266 nan 8.190 nan 0.000 0.486 125 N N 4.345 123.075 118.700 0.050 0.000 2.452 125 N HA 0.130 4.875 4.740 0.007 0.000 0.266 125 N C 0.564 176.111 175.510 0.062 0.000 1.209 125 N CA 0.601 53.685 53.050 0.056 0.000 0.929 125 N CB 1.557 40.073 38.487 0.048 0.000 1.063 125 N HN 0.837 nan 8.380 nan 0.000 0.472 126 G N 1.148 109.994 108.800 0.076 0.000 2.783 126 G HA2 -0.023 3.941 3.960 0.007 0.000 0.182 126 G HA3 -0.023 3.941 3.960 0.007 0.000 0.182 126 G C 0.009 174.960 174.900 0.086 0.000 1.516 126 G CA -0.158 44.994 45.100 0.086 0.000 1.079 126 G HN 0.483 nan 8.290 nan 0.000 0.573 127 E N 0.297 120.558 120.200 0.102 0.000 2.360 127 E HA 0.281 4.635 4.350 0.007 0.000 0.269 127 E C -0.748 175.910 176.600 0.097 0.000 1.022 127 E CA 0.205 56.666 56.400 0.101 0.000 0.887 127 E CB 0.871 30.643 29.700 0.120 0.000 0.990 127 E HN 0.415 nan 8.360 nan 0.000 0.426 128 S N 2.351 118.102 115.700 0.085 0.000 2.387 128 S HA 0.542 5.016 4.470 0.007 0.000 0.211 128 S C -0.287 174.355 174.600 0.070 0.000 1.055 128 S CA -0.564 57.685 58.200 0.081 0.000 1.133 128 S CB 0.646 63.889 63.200 0.072 0.000 1.235 128 S HN 0.500 nan 8.310 nan 0.000 0.425 129 G N 1.262 110.107 108.800 0.074 0.000 2.630 129 G HA2 0.727 4.691 3.960 0.007 0.000 0.296 129 G HA3 0.727 4.691 3.960 0.007 0.000 0.296 129 G C -0.433 174.499 174.900 0.054 0.000 1.285 129 G CA -0.701 44.435 45.100 0.060 0.000 0.958 129 G HN 1.088 nan 8.290 nan 0.000 0.479 130 S N -0.558 115.164 115.700 0.037 0.000 2.584 130 S HA 0.416 4.890 4.470 0.007 0.000 0.273 130 S C 0.584 175.190 174.600 0.011 0.000 1.311 130 S CA -0.434 57.781 58.200 0.026 0.000 1.034 130 S CB 0.916 64.126 63.200 0.016 0.000 0.939 130 S HN 0.814 nan 8.310 nan 0.000 0.513 131 R N -0.006 120.496 120.500 0.004 0.000 3.251 131 R HA -0.114 4.231 4.340 0.007 0.000 0.249 131 R C -2.287 173.979 176.300 -0.057 0.000 0.949 131 R CA 0.549 56.634 56.100 -0.025 0.000 0.645 131 R CB -2.049 28.224 30.300 -0.045 0.000 1.065 131 R HN 0.655 nan 8.270 nan 0.000 0.452 132 P HA 0.004 nan 4.420 nan 0.000 0.276 132 P C -0.236 177.059 177.300 -0.008 0.000 1.261 132 P CA -0.266 62.840 63.100 0.009 0.000 0.800 132 P CB 0.454 32.212 31.700 0.097 0.000 1.066 133 Y N -0.298 120.035 120.300 0.056 0.000 2.457 133 Y HA 0.365 4.920 4.550 0.007 0.000 0.341 133 Y C 1.135 177.043 175.900 0.012 0.000 1.240 133 Y CA 0.345 58.468 58.100 0.037 0.000 1.437 133 Y CB 0.207 38.661 38.460 -0.009 0.000 1.328 133 Y HN 0.405 nan 8.280 nan 0.000 0.588 134 A N 3.070 125.995 122.820 0.176 0.000 2.386 134 A HA 0.831 5.155 4.320 0.007 0.000 0.311 134 A C -1.340 176.188 177.584 -0.094 0.000 1.068 134 A CA -0.654 51.384 52.037 0.002 0.000 0.743 134 A CB 0.740 19.804 19.000 0.106 0.000 1.258 134 A HN 0.614 nan 8.150 nan 0.000 0.429 135 I N 0.843 121.280 120.570 -0.221 0.000 2.689 135 I HA 0.627 4.801 4.170 0.007 0.000 0.299 135 I C -0.666 175.429 176.117 -0.038 0.000 1.059 135 I CA -0.789 60.404 61.300 -0.177 0.000 1.055 135 I CB 2.321 40.046 38.000 -0.458 0.000 1.243 135 I HN 0.283 nan 8.210 nan 0.000 0.425 136 V N 6.173 126.069 119.914 -0.030 0.000 2.569 136 V HA 0.513 4.638 4.120 0.007 0.000 0.301 136 V C -0.637 175.401 176.094 -0.093 0.000 1.044 136 V CA -0.372 61.876 62.300 -0.087 0.000 0.874 136 V CB 1.928 33.617 31.823 -0.224 0.000 1.002 136 V HN 0.490 nan 8.190 nan 0.000 0.424 137 I N 7.093 127.612 120.570 -0.084 0.000 2.439 137 I HA 0.421 4.595 4.170 0.007 0.000 0.283 137 I C -2.588 173.401 176.117 -0.213 0.000 1.023 137 I CA -1.870 59.321 61.300 -0.182 0.000 1.100 137 I CB 2.689 40.531 38.000 -0.263 0.000 1.238 137 I HN 0.431 nan 8.210 nan 0.000 0.445 138 P HA 0.400 nan 4.420 nan 0.000 0.275 138 P C -0.871 176.351 177.300 -0.129 0.000 1.227 138 P CA -0.154 62.860 63.100 -0.143 0.000 0.781 138 P CB 0.892 32.524 31.700 -0.114 0.000 0.906 139 I N 1.635 122.188 120.570 -0.029 0.000 2.619 139 I HA 0.407 4.581 4.170 0.007 0.000 0.292 139 I C 0.002 176.190 176.117 0.117 0.000 1.100 139 I CA -0.502 60.809 61.300 0.018 0.000 1.043 139 I CB 2.424 40.423 38.000 -0.002 0.000 1.239 139 I HN 0.117 nan 8.210 nan 0.000 0.420 140 K N 5.313 125.773 120.400 0.099 0.000 2.323 140 K HA 0.490 4.814 4.320 0.007 0.000 0.259 140 K C -0.786 175.878 176.600 0.106 0.000 0.947 140 K CA -0.863 55.506 56.287 0.138 0.000 0.819 140 K CB 1.095 33.662 32.500 0.112 0.000 1.109 140 K HN 0.328 nan 8.250 nan 0.000 0.429 141 K N 2.266 122.747 120.400 0.135 0.000 2.168 141 K HA 0.085 4.409 4.320 0.007 0.000 0.258 141 K C -0.191 176.443 176.600 0.058 0.000 1.010 141 K CA -0.320 55.936 56.287 -0.053 0.000 0.929 141 K CB 0.753 33.027 32.500 -0.378 0.000 0.998 141 K HN 0.785 nan 8.250 nan 0.000 0.479 142 D N -0.619 119.799 120.400 0.030 0.000 2.383 142 D HA 0.181 4.825 4.640 0.007 0.000 0.248 142 D C 0.848 177.224 176.300 0.127 0.000 1.170 142 D CA -0.434 53.638 54.000 0.119 0.000 0.977 142 D CB 0.469 41.355 40.800 0.144 0.000 1.120 142 D HN 0.330 nan 8.370 nan 0.000 0.481 143 A N 0.566 123.506 122.820 0.200 0.000 1.940 143 A HA -0.258 4.066 4.320 0.007 0.000 0.219 143 A C 1.876 179.562 177.584 0.169 0.000 1.176 143 A CA 1.849 54.039 52.037 0.255 0.000 0.631 143 A CB -0.921 18.201 19.000 0.204 0.000 0.814 143 A HN 0.643 nan 8.150 nan 0.000 0.446 144 E N -0.844 119.442 120.200 0.144 0.000 2.130 144 E HA -0.224 4.130 4.350 0.007 0.000 0.196 144 E C 1.675 178.222 176.600 -0.089 0.000 0.998 144 E CA 1.272 57.737 56.400 0.108 0.000 0.806 144 E CB -0.373 29.490 29.700 0.272 0.000 0.738 144 E HN 0.839 nan 8.360 nan 0.000 0.459 145 W N -0.101 120.937 121.300 -0.437 0.000 2.338 145 W HA -0.218 4.443 4.660 0.002 0.000 0.304 145 W C 1.024 177.264 176.519 -0.466 0.000 1.212 145 W CA 1.296 58.205 57.345 -0.726 0.000 1.264 145 W CB -0.502 28.407 29.460 -0.918 0.000 1.142 145 W HN 0.197 nan 8.180 nan 0.000 0.512 146 W N 0.221 121.530 121.300 0.014 0.000 2.584 146 W HA 0.066 4.731 4.660 0.007 0.000 0.264 146 W C 2.611 179.075 176.519 -0.092 0.000 1.264 146 W CA 0.958 58.280 57.345 -0.039 0.000 1.306 146 W CB -0.823 28.687 29.460 0.085 0.000 1.110 146 W HN -0.125 nan 8.180 nan 0.000 0.606 147 A N 0.496 123.365 122.820 0.081 0.000 2.014 147 A HA 0.035 4.359 4.320 0.007 0.000 0.218 147 A C 1.010 178.562 177.584 -0.053 0.000 1.163 147 A CA 0.441 52.499 52.037 0.034 0.000 0.652 147 A CB -0.832 18.193 19.000 0.042 0.000 0.808 147 A HN 0.129 nan 8.150 nan 0.000 0.449 148 L N 1.561 122.678 121.223 -0.177 0.000 2.483 148 L HA 0.171 4.516 4.340 0.007 0.000 0.276 148 L C 0.321 177.090 176.870 -0.168 0.000 1.213 148 L CA -0.605 54.102 54.840 -0.222 0.000 0.843 148 L CB 0.163 41.971 42.059 -0.418 0.000 1.107 148 L HN 0.464 nan 8.230 nan 0.000 0.487 149 D N 0.509 120.843 120.400 -0.111 0.000 2.398 149 D HA 0.028 4.672 4.640 0.007 0.000 0.247 149 D C 0.632 176.893 176.300 -0.064 0.000 1.227 149 D CA -0.590 53.372 54.000 -0.063 0.000 0.980 149 D CB 0.528 41.308 40.800 -0.033 0.000 1.106 149 D HN 0.455 nan 8.370 nan 0.000 0.493 150 Q N -0.306 119.489 119.800 -0.008 0.000 2.096 150 Q HA -0.247 4.097 4.340 0.007 0.000 0.204 150 Q C 1.847 177.888 176.000 0.068 0.000 0.982 150 Q CA 2.293 58.125 55.803 0.049 0.000 0.850 150 Q CB -0.316 28.447 28.738 0.041 0.000 0.901 150 Q HN 0.746 nan 8.270 nan 0.000 0.422 151 E N -0.926 119.293 120.200 0.031 0.000 2.077 151 E HA -0.200 4.154 4.350 0.007 0.000 0.193 151 E C 1.770 178.377 176.600 0.013 0.000 0.989 151 E CA 1.214 57.636 56.400 0.037 0.000 0.800 151 E CB -0.342 29.371 29.700 0.023 0.000 0.746 151 E HN 0.415 nan 8.360 nan 0.000 0.452 152 A N 1.200 123.998 122.820 -0.038 0.000 1.902 152 A HA -0.168 4.156 4.320 0.007 0.000 0.217 152 A C 2.251 179.753 177.584 -0.137 0.000 1.181 152 A CA 1.590 53.580 52.037 -0.079 0.000 0.623 152 A CB -0.488 18.443 19.000 -0.115 0.000 0.818 152 A HN 0.208 nan 8.150 nan 0.000 0.443 153 R N -1.204 119.162 120.500 -0.223 0.000 2.075 153 R HA -0.072 4.272 4.340 0.007 0.000 0.232 153 R C 2.328 178.470 176.300 -0.262 0.000 1.126 153 R CA 1.679 57.553 56.100 -0.377 0.000 0.963 153 R CB -0.779 29.240 30.300 -0.467 0.000 0.858 153 R HN 0.511 nan 8.270 nan 0.000 0.435 154 T N 0.990 115.539 114.554 -0.009 0.000 2.699 154 T HA -0.227 4.127 4.350 0.007 0.000 0.268 154 T C 1.856 176.640 174.700 0.140 0.000 1.036 154 T CA 1.717 63.900 62.100 0.138 0.000 1.147 154 T CB -0.230 68.801 68.868 0.273 0.000 0.862 154 T HN 0.416 nan 8.240 nan 0.000 0.446 155 A N 0.793 123.656 122.820 0.073 0.000 1.897 155 A HA 0.091 4.415 4.320 0.007 0.000 0.215 155 A C 2.304 179.912 177.584 0.040 0.000 1.181 155 A CA 1.030 53.105 52.037 0.063 0.000 0.620 155 A CB -0.747 18.275 19.000 0.038 0.000 0.821 155 A HN 0.477 nan 8.150 nan 0.000 0.443 156 L N -0.961 120.285 121.223 0.038 0.000 2.083 156 L HA -0.202 4.142 4.340 0.007 0.000 0.209 156 L C 2.656 179.582 176.870 0.093 0.000 1.083 156 L CA 0.943 55.840 54.840 0.096 0.000 0.752 156 L CB -0.425 41.756 42.059 0.203 0.000 0.899 156 L HN 0.321 nan 8.230 nan 0.000 0.433 157 M N -0.831 118.788 119.600 0.032 0.000 2.200 157 M HA -0.191 4.293 4.480 0.007 0.000 0.265 157 M C 2.215 178.528 176.300 0.022 0.000 1.066 157 M CA 1.418 56.735 55.300 0.027 0.000 1.127 157 M CB -1.104 31.409 32.600 -0.145 0.000 1.379 157 M HN 0.300 nan 8.290 nan 0.000 0.420 158 Q N 0.496 120.230 119.800 -0.111 0.000 2.135 158 Q HA -0.236 4.108 4.340 0.007 0.000 0.204 158 Q C 1.944 177.762 176.000 -0.303 0.000 0.981 158 Q CA 2.027 57.456 55.803 -0.624 0.000 0.856 158 Q CB -0.019 28.499 28.738 -0.367 0.000 0.902 158 Q HN 0.629 nan 8.270 nan 0.000 0.425 159 E N -0.850 119.288 120.200 -0.103 0.000 2.047 159 E HA -0.270 4.084 4.350 0.007 0.000 0.191 159 E C 1.869 178.466 176.600 -0.006 0.000 0.987 159 E CA 1.179 57.552 56.400 -0.045 0.000 0.799 159 E CB -0.221 29.482 29.700 0.004 0.000 0.752 159 E HN 0.615 nan 8.360 nan 0.000 0.449 160 H N -0.273 118.763 119.070 -0.056 0.000 2.265 160 H HA -0.151 4.409 4.556 0.006 0.000 0.293 160 H C 2.011 177.315 175.328 -0.041 0.000 1.089 160 H CA 2.864 58.896 56.048 -0.027 0.000 1.244 160 H CB -0.318 29.445 29.762 0.002 0.000 1.355 160 H HN 0.107 nan 8.280 nan 0.000 0.485 161 T N -0.031 114.629 114.554 0.177 0.000 2.665 161 T HA -0.274 4.080 4.350 0.007 0.000 0.268 161 T C 1.965 176.650 174.700 -0.024 0.000 1.035 161 T CA 1.670 63.820 62.100 0.085 0.000 1.151 161 T CB -0.421 68.391 68.868 -0.093 0.000 0.862 161 T HN 0.363 nan 8.240 nan 0.000 0.438 162 Q N 1.459 121.203 119.800 -0.094 0.000 2.030 162 Q HA -0.037 4.307 4.340 0.007 0.000 0.204 162 Q C 2.373 178.345 176.000 -0.047 0.000 0.986 162 Q CA 2.071 57.827 55.803 -0.079 0.000 0.843 162 Q CB -0.867 27.815 28.738 -0.094 0.000 0.904 162 Q HN 0.501 nan 8.270 nan 0.000 0.420 163 A N 0.039 122.818 122.820 -0.067 0.000 1.948 163 A HA -0.098 4.226 4.320 0.007 0.000 0.220 163 A C 2.184 179.764 177.584 -0.007 0.000 1.177 163 A CA 2.042 54.037 52.037 -0.070 0.000 0.636 163 A CB -1.020 17.887 19.000 -0.154 0.000 0.815 163 A HN 0.548 nan 8.150 nan 0.000 0.449 164 A N -0.895 121.911 122.820 -0.023 0.000 2.178 164 A HA 0.316 4.640 4.320 0.007 0.000 0.211 164 A C 1.927 179.615 177.584 0.174 0.000 1.157 164 A CA 0.457 52.535 52.037 0.067 0.000 0.780 164 A CB -0.335 18.654 19.000 -0.018 0.000 0.828 164 A HN 0.427 nan 8.150 nan 0.000 0.476 165 L N -0.081 121.195 121.223 0.089 0.000 2.042 165 L HA -0.135 4.209 4.340 0.007 0.000 0.210 165 L C -0.529 176.354 176.870 0.022 0.000 1.076 165 L CA 1.721 56.597 54.840 0.060 0.000 0.749 165 L CB -1.835 40.235 42.059 0.019 0.000 0.893 165 L HN 0.249 nan 8.230 nan 0.000 0.432 166 P HA -0.165 nan 4.420 nan 0.000 0.225 166 P C 0.824 177.903 177.300 -0.368 0.000 1.148 166 P CA 1.401 64.347 63.100 -0.257 0.000 0.779 166 P CB -0.080 31.361 31.700 -0.431 0.000 0.780 167 Y N -1.813 118.479 120.300 -0.012 0.000 2.457 167 Y HA 0.171 4.726 4.550 0.007 0.000 0.263 167 Y C 2.134 178.061 175.900 0.046 0.000 1.164 167 Y CA -0.132 57.971 58.100 0.005 0.000 1.274 167 Y CB -0.650 37.792 38.460 -0.029 0.000 1.097 167 Y HN -0.158 nan 8.280 nan 0.000 0.523 168 L N 0.141 121.450 121.223 0.144 0.000 2.081 168 L HA -0.279 4.066 4.340 0.007 0.000 0.212 168 L C 2.101 179.037 176.870 0.111 0.000 1.080 168 L CA 1.557 56.477 54.840 0.133 0.000 0.754 168 L CB -0.288 41.831 42.059 0.099 0.000 0.893 168 L HN 0.258 nan 8.230 nan 0.000 0.433 169 K N -0.714 119.729 120.400 0.071 0.000 2.211 169 K HA -0.105 4.219 4.320 0.007 0.000 0.203 169 K C 1.719 178.368 176.600 0.081 0.000 1.050 169 K CA 1.842 58.165 56.287 0.059 0.000 0.945 169 K CB -0.296 32.218 32.500 0.023 0.000 0.732 169 K HN 0.476 nan 8.250 nan 0.000 0.451 170 T N -2.793 111.825 114.554 0.107 0.000 3.040 170 T HA 0.249 4.603 4.350 0.007 0.000 0.266 170 T C 0.266 175.069 174.700 0.171 0.000 1.005 170 T CA -0.435 61.742 62.100 0.128 0.000 0.906 170 T CB 0.416 69.357 68.868 0.123 0.000 1.082 170 T HN -0.183 nan 8.240 nan 0.000 0.531 171 V N 1.362 121.395 119.914 0.198 0.000 2.623 171 V HA 0.492 4.616 4.120 0.007 0.000 0.304 171 V C -0.640 175.596 176.094 0.237 0.000 1.054 171 V CA -1.239 61.203 62.300 0.236 0.000 0.882 171 V CB 2.231 34.229 31.823 0.292 0.000 1.002 171 V HN 0.237 nan 8.190 nan 0.000 0.424 172 K N 2.736 123.267 120.400 0.218 0.000 2.130 172 K HA 0.851 5.175 4.320 0.007 0.000 0.268 172 K C -0.514 176.232 176.600 0.243 0.000 0.983 172 K CA -0.322 56.084 56.287 0.199 0.000 0.893 172 K CB 1.778 34.370 32.500 0.153 0.000 1.066 172 K HN 0.893 nan 8.250 nan 0.000 0.450 173 A N 3.713 126.662 122.820 0.215 0.000 2.393 173 A HA 0.534 4.859 4.320 0.007 0.000 0.306 173 A C -1.371 176.239 177.584 0.044 0.000 1.050 173 A CA -0.731 51.389 52.037 0.138 0.000 0.724 173 A CB 1.335 20.536 19.000 0.335 0.000 1.248 173 A HN 0.722 nan 8.150 nan 0.000 0.424 174 K N 1.360 121.722 120.400 -0.064 0.000 2.498 174 K HA 0.670 4.994 4.320 0.007 0.000 0.254 174 K C -2.152 174.398 176.600 -0.084 0.000 0.933 174 K CA -0.629 55.659 56.287 0.002 0.000 0.806 174 K CB 1.953 34.559 32.500 0.176 0.000 1.301 174 K HN 0.593 nan 8.250 nan 0.000 0.432 175 L N 4.050 125.166 121.223 -0.179 0.000 2.362 175 L HA 0.528 4.872 4.340 0.007 0.000 0.275 175 L C -1.925 174.794 176.870 -0.252 0.000 0.998 175 L CA -0.289 54.474 54.840 -0.128 0.000 0.820 175 L CB 1.122 43.123 42.059 -0.098 0.000 1.270 175 L HN 0.581 nan 8.230 nan 0.000 0.415 176 Y N 3.218 123.534 120.300 0.026 0.000 2.376 176 Y HA 0.473 5.027 4.550 0.006 0.000 0.340 176 Y C -0.139 175.754 175.900 -0.010 0.000 0.965 176 Y CA -0.680 57.465 58.100 0.075 0.000 1.078 176 Y CB 1.510 40.054 38.460 0.140 0.000 1.193 176 Y HN 0.459 nan 8.280 nan 0.000 0.452 177 H N 1.596 120.789 119.070 0.204 0.000 2.782 177 H HA 0.132 4.692 4.556 0.006 0.000 0.285 177 H C 0.248 175.571 175.328 -0.008 0.000 1.093 177 H CA 0.077 56.135 56.048 0.017 0.000 1.410 177 H CB 1.817 31.584 29.762 0.009 0.000 1.439 177 H HN 0.709 nan 8.280 nan 0.000 0.469 178 S N 2.500 118.174 115.700 -0.044 0.000 2.520 178 S HA 0.001 4.475 4.470 0.007 0.000 0.219 178 S C 0.502 175.093 174.600 -0.016 0.000 1.028 178 S CA -0.270 57.940 58.200 0.017 0.000 0.921 178 S CB 0.359 63.565 63.200 0.009 0.000 0.844 178 S HN 0.581 nan 8.310 nan 0.000 0.495 179 T N 2.148 116.641 114.554 -0.101 0.000 2.867 179 T HA 0.350 4.704 4.350 0.007 0.000 0.290 179 T C 1.342 176.019 174.700 -0.038 0.000 1.025 179 T CA 1.289 63.338 62.100 -0.085 0.000 1.146 179 T CB 0.100 68.875 68.868 -0.154 0.000 1.024 179 T HN 0.824 nan 8.240 nan 0.000 0.519 180 G N 2.450 111.236 108.800 -0.023 0.000 2.253 180 G HA2 -0.262 3.702 3.960 0.007 0.000 0.251 180 G HA3 -0.262 3.702 3.960 0.007 0.000 0.251 180 G C 0.781 175.692 174.900 0.018 0.000 0.998 180 G CA 0.317 45.412 45.100 -0.010 0.000 0.621 180 G HN 0.669 nan 8.290 nan 0.000 0.524 181 L N 0.761 122.013 121.223 0.048 0.000 2.567 181 L HA 0.404 4.748 4.340 0.007 0.000 0.225 181 L C 0.937 177.878 176.870 0.118 0.000 1.119 181 L CA 0.797 55.688 54.840 0.086 0.000 0.871 181 L CB -0.155 41.989 42.059 0.140 0.000 1.036 181 L HN 0.599 nan 8.230 nan 0.000 0.459 182 D N -4.014 116.428 120.400 0.071 0.000 3.010 182 D HA 0.020 4.664 4.640 0.007 0.000 0.353 182 D C -0.583 175.731 176.300 0.024 0.000 1.415 182 D CA -0.632 53.398 54.000 0.051 0.000 0.864 182 D CB 0.032 40.859 40.800 0.045 0.000 1.445 182 D HN -0.309 nan 8.370 nan 0.000 0.516 183 D N -0.513 119.896 120.400 0.014 0.000 2.323 183 D HA 0.239 4.883 4.640 0.007 0.000 0.239 183 D C 0.339 176.652 176.300 0.023 0.000 1.129 183 D CA 0.394 54.404 54.000 0.016 0.000 0.865 183 D CB 0.185 40.992 40.800 0.012 0.000 0.913 183 D HN 0.401 nan 8.370 nan 0.000 0.517 184 V N -3.381 116.543 119.914 0.018 0.000 3.160 184 V HA 0.424 4.549 4.120 0.007 0.000 0.310 184 V C 0.187 176.285 176.094 0.007 0.000 1.181 184 V CA -0.801 61.516 62.300 0.028 0.000 1.047 184 V CB 2.754 34.586 31.823 0.015 0.000 1.068 184 V HN -0.338 nan 8.190 nan 0.000 0.441 185 D N 0.349 120.763 120.400 0.023 0.000 2.277 185 D HA 0.256 4.900 4.640 0.007 0.000 0.209 185 D C -0.193 175.808 176.300 -0.498 0.000 0.970 185 D CA 1.580 55.489 54.000 -0.152 0.000 0.874 185 D CB 0.370 41.212 40.800 0.070 0.000 0.982 185 D HN 0.516 nan 8.370 nan 0.000 0.504 186 F N -0.137 119.833 119.950 0.033 0.000 2.588 186 F HA 0.468 4.998 4.527 0.005 0.000 0.310 186 F C -0.358 175.406 175.800 -0.060 0.000 1.082 186 F CA -0.999 56.989 58.000 -0.022 0.000 0.929 186 F CB 1.970 40.930 39.000 -0.067 0.000 1.254 186 F HN -0.392 nan 8.300 nan 0.000 0.455 187 I N 1.648 122.294 120.570 0.125 0.000 2.362 187 I HA 0.404 4.578 4.170 0.007 0.000 0.289 187 I C -0.348 175.769 176.117 0.001 0.000 0.994 187 I CA -0.568 60.694 61.300 -0.062 0.000 1.158 187 I CB 2.027 39.858 38.000 -0.282 0.000 1.315 187 I HN 0.639 nan 8.210 nan 0.000 0.451 188 T N 2.701 117.199 114.554 -0.093 0.000 2.829 188 T HA 0.549 4.903 4.350 0.007 0.000 0.282 188 T C -0.938 173.579 174.700 -0.306 0.000 0.990 188 T CA -0.655 61.350 62.100 -0.159 0.000 1.028 188 T CB 1.480 70.354 68.868 0.009 0.000 0.951 188 T HN 0.437 nan 8.240 nan 0.000 0.460 189 Y N 2.690 122.596 120.300 -0.658 0.000 2.406 189 Y HA 0.669 5.223 4.550 0.006 0.000 0.340 189 Y C -2.227 173.238 175.900 -0.725 0.000 0.975 189 Y CA -2.067 55.752 58.100 -0.468 0.000 1.056 189 Y CB 1.477 39.955 38.460 0.030 0.000 1.210 189 Y HN 0.748 nan 8.280 nan 0.000 0.448 190 F N 2.984 122.551 119.950 -0.638 0.000 2.588 190 F HA 0.562 5.093 4.527 0.006 0.000 0.310 190 F C -0.686 174.726 175.800 -0.647 0.000 1.082 190 F CA -0.949 56.748 58.000 -0.506 0.000 0.929 190 F CB 2.293 41.128 39.000 -0.276 0.000 1.254 190 F HN 0.388 nan 8.300 nan 0.000 0.455 191 E N 0.478 120.579 120.200 -0.166 0.000 2.238 191 E HA 0.681 5.035 4.350 0.007 0.000 0.267 191 E C -1.099 175.540 176.600 0.065 0.000 0.887 191 E CA -0.918 55.449 56.400 -0.054 0.000 0.769 191 E CB 2.682 32.399 29.700 0.029 0.000 1.187 191 E HN 0.546 nan 8.360 nan 0.000 0.416 192 T N 1.044 115.660 114.554 0.104 0.000 2.957 192 T HA 0.099 4.453 4.350 0.007 0.000 0.336 192 T C -0.351 174.494 174.700 0.243 0.000 1.462 192 T CA -0.542 61.652 62.100 0.156 0.000 1.073 192 T CB 1.238 70.192 68.868 0.144 0.000 1.319 192 T HN 0.364 nan 8.240 nan 0.000 0.485 193 E N 1.602 121.929 120.200 0.211 0.000 2.385 193 E HA 0.097 4.451 4.350 0.007 0.000 0.194 193 E C 0.662 177.451 176.600 0.316 0.000 1.013 193 E CA 0.320 56.867 56.400 0.245 0.000 0.866 193 E CB 0.273 30.055 29.700 0.138 0.000 0.832 193 E HN 0.264 nan 8.360 nan 0.000 0.500 194 R N 0.944 121.574 120.500 0.217 0.000 2.358 194 R HA 0.271 4.615 4.340 0.007 0.000 0.309 194 R C 0.807 177.150 176.300 0.072 0.000 1.026 194 R CA -0.081 56.104 56.100 0.141 0.000 0.909 194 R CB 0.019 30.391 30.300 0.120 0.000 1.153 194 R HN -0.057 nan 8.270 nan 0.000 0.515 195 L N 1.935 123.104 121.223 -0.091 0.000 2.191 195 L HA -0.122 4.222 4.340 0.007 0.000 0.212 195 L C 1.691 178.582 176.870 0.035 0.000 1.103 195 L CA 1.201 55.963 54.840 -0.130 0.000 0.769 195 L CB -0.092 41.720 42.059 -0.412 0.000 0.908 195 L HN 0.640 nan 8.230 nan 0.000 0.438 196 E N 0.702 120.919 120.200 0.029 0.000 2.058 196 E HA -0.251 4.104 4.350 0.007 0.000 0.194 196 E C 1.694 178.378 176.600 0.140 0.000 0.997 196 E CA 1.720 58.166 56.400 0.076 0.000 0.801 196 E CB 0.014 29.745 29.700 0.052 0.000 0.746 196 E HN 0.352 nan 8.360 nan 0.000 0.450 197 D N -0.452 120.036 120.400 0.146 0.000 2.097 197 D HA -0.174 4.470 4.640 0.007 0.000 0.195 197 D C 1.700 178.068 176.300 0.114 0.000 0.989 197 D CA 0.998 55.120 54.000 0.203 0.000 0.827 197 D CB -0.525 40.414 40.800 0.232 0.000 0.966 197 D HN 0.245 nan 8.370 nan 0.000 0.456 198 F N 0.989 120.917 119.950 -0.037 0.000 2.161 198 F HA -0.221 4.311 4.527 0.007 0.000 0.300 198 F C 2.388 178.064 175.800 -0.208 0.000 1.089 198 F CA 1.748 59.649 58.000 -0.165 0.000 1.282 198 F CB -0.372 38.538 39.000 -0.150 0.000 1.010 198 F HN 0.067 nan 8.300 nan 0.000 0.485 199 H N -0.078 118.894 119.070 -0.163 0.000 2.326 199 H HA -0.118 4.442 4.556 0.007 0.000 0.301 199 H C 2.069 177.205 175.328 -0.321 0.000 1.081 199 H CA 2.265 58.177 56.048 -0.227 0.000 1.334 199 H CB -0.548 29.161 29.762 -0.089 0.000 1.385 199 H HN 0.119 nan 8.280 nan 0.000 0.504 200 N N 0.467 118.950 118.700 -0.361 0.000 2.104 200 N HA -0.142 4.602 4.740 0.007 0.000 0.190 200 N C 2.058 177.132 175.510 -0.727 0.000 1.024 200 N CA 1.199 54.016 53.050 -0.388 0.000 0.853 200 N CB -0.557 37.951 38.487 0.035 0.000 1.008 200 N HN 0.398 nan 8.380 nan 0.000 0.424 201 L N 0.890 121.442 121.223 -1.119 0.000 2.012 201 L HA -0.093 4.251 4.340 0.007 0.000 0.210 201 L C 1.915 178.197 176.870 -0.979 0.000 1.073 201 L CA 1.442 55.364 54.840 -1.530 0.000 0.748 201 L CB -0.641 40.654 42.059 -1.274 0.000 0.891 201 L HN -0.075 nan 8.230 nan 0.000 0.431 202 V N -0.129 119.229 119.914 -0.927 0.000 2.427 202 V HA -0.210 3.914 4.120 0.007 0.000 0.248 202 V C 2.791 178.463 176.094 -0.703 0.000 1.051 202 V CA 1.726 63.588 62.300 -0.729 0.000 1.048 202 V CB -0.825 30.625 31.823 -0.622 0.000 0.666 202 V HN 0.502 nan 8.190 nan 0.000 0.456 203 R N 1.477 121.566 120.500 -0.686 0.000 2.073 203 R HA -0.092 4.252 4.340 0.007 0.000 0.234 203 R C 2.199 178.195 176.300 -0.507 0.000 1.134 203 R CA 2.013 57.767 56.100 -0.577 0.000 0.952 203 R CB -1.153 28.824 30.300 -0.538 0.000 0.850 203 R HN 0.408 nan 8.270 nan 0.000 0.433 204 A N 0.521 123.060 122.820 -0.468 0.000 1.917 204 A HA -0.146 4.178 4.320 0.007 0.000 0.219 204 A C 2.328 179.661 177.584 -0.418 0.000 1.182 204 A CA 1.732 53.559 52.037 -0.349 0.000 0.633 204 A CB -0.717 18.140 19.000 -0.240 0.000 0.819 204 A HN 0.388 nan 8.150 nan 0.000 0.448 205 L N -1.016 119.868 121.223 -0.565 0.000 2.291 205 L HA -0.161 4.183 4.340 0.007 0.000 0.214 205 L C 2.617 178.900 176.870 -0.977 0.000 1.120 205 L CA 0.868 55.339 54.840 -0.614 0.000 0.799 205 L CB -0.359 41.391 42.059 -0.514 0.000 0.925 205 L HN 0.513 nan 8.230 nan 0.000 0.446 206 Q N -0.621 118.481 119.800 -1.163 0.000 2.364 206 Q HA -0.252 4.092 4.340 0.007 0.000 0.207 206 Q C 1.987 177.674 176.000 -0.522 0.000 0.970 206 Q CA 0.921 56.047 55.803 -1.129 0.000 0.888 206 Q CB 0.032 28.282 28.738 -0.814 0.000 0.951 206 Q HN 0.518 nan 8.270 nan 0.000 0.469 207 Q N 0.761 120.325 119.800 -0.393 0.000 2.187 207 Q HA -0.038 4.306 4.340 0.007 0.000 0.199 207 Q C 0.626 176.535 176.000 -0.151 0.000 0.957 207 Q CA 0.433 56.099 55.803 -0.228 0.000 0.857 207 Q CB 0.375 29.000 28.738 -0.190 0.000 0.929 207 Q HN 0.279 nan 8.270 nan 0.000 0.453 208 V N -0.290 119.539 119.914 -0.143 0.000 2.811 208 V HA 0.053 4.177 4.120 0.007 0.000 0.302 208 V C 0.739 176.850 176.094 0.029 0.000 1.063 208 V CA -0.320 61.957 62.300 -0.038 0.000 1.088 208 V CB 1.230 33.051 31.823 -0.004 0.000 0.982 208 V HN 0.235 nan 8.190 nan 0.000 0.485 209 K N 1.549 121.979 120.400 0.049 0.000 2.026 209 K HA -0.167 4.157 4.320 0.007 0.000 0.208 209 K C 2.038 178.719 176.600 0.134 0.000 1.048 209 K CA 1.639 57.967 56.287 0.069 0.000 0.929 209 K CB -0.251 32.297 32.500 0.081 0.000 0.713 209 K HN 0.907 nan 8.250 nan 0.000 0.439 210 E N 1.200 121.524 120.200 0.206 0.000 2.233 210 E HA -0.229 4.125 4.350 0.007 0.000 0.199 210 E C 1.630 178.288 176.600 0.097 0.000 1.004 210 E CA 1.175 57.718 56.400 0.239 0.000 0.819 210 E CB -0.169 29.630 29.700 0.165 0.000 0.738 210 E HN 0.313 nan 8.360 nan 0.000 0.478 211 F N 1.817 121.737 119.950 -0.050 0.000 2.451 211 F HA -0.057 4.473 4.527 0.005 0.000 0.299 211 F C 2.435 178.143 175.800 -0.154 0.000 1.101 211 F CA 1.371 59.302 58.000 -0.115 0.000 1.436 211 F CB 0.067 38.971 39.000 -0.160 0.000 1.074 211 F HN 0.053 nan 8.300 nan 0.000 0.553 212 R N -1.226 119.277 120.500 0.005 0.000 2.310 212 R HA -0.017 4.327 4.340 0.007 0.000 0.202 212 R C 0.784 176.949 176.300 -0.225 0.000 0.933 212 R CA 0.699 56.729 56.100 -0.116 0.000 1.054 212 R CB -0.816 29.401 30.300 -0.139 0.000 0.985 212 R HN 0.301 nan 8.270 nan 0.000 0.489 213 H N 0.845 119.861 119.070 -0.090 0.000 2.533 213 H HA 0.180 4.739 4.556 0.006 0.000 0.271 213 H C -0.376 174.835 175.328 -0.195 0.000 1.000 213 H CA -0.024 55.963 56.048 -0.102 0.000 1.149 213 H CB 0.225 29.962 29.762 -0.041 0.000 1.375 213 H HN 0.175 nan 8.280 nan 0.000 0.582 214 N N 1.333 119.945 118.700 -0.146 0.000 2.719 214 N HA 0.009 4.753 4.740 0.007 0.000 0.243 214 N C 1.579 177.067 175.510 -0.036 0.000 1.104 214 N CA -0.041 52.929 53.050 -0.133 0.000 0.981 214 N CB 0.663 39.016 38.487 -0.223 0.000 1.290 214 N HN 0.331 nan 8.380 nan 0.000 0.513 215 R N 1.529 122.032 120.500 0.005 0.000 2.139 215 R HA -0.080 4.264 4.340 0.007 0.000 0.243 215 R C 0.357 176.683 176.300 0.042 0.000 1.145 215 R CA 1.366 57.484 56.100 0.030 0.000 0.976 215 R CB 0.313 30.648 30.300 0.058 0.000 0.866 215 R HN 0.357 nan 8.270 nan 0.000 0.449 216 R N -0.677 119.863 120.500 0.067 0.000 2.621 216 R HA 0.271 4.615 4.340 0.007 0.000 0.284 216 R C -2.045 174.360 176.300 0.175 0.000 0.998 216 R CA -0.650 55.508 56.100 0.096 0.000 0.895 216 R CB 1.197 31.532 30.300 0.059 0.000 1.195 216 R HN 0.090 nan 8.270 nan 0.000 0.450 217 F N 4.606 124.595 119.950 0.066 0.000 2.831 217 F HA 0.447 4.978 4.527 0.008 0.000 0.346 217 F C 0.209 176.096 175.800 0.145 0.000 1.224 217 F CA 0.875 58.906 58.000 0.050 0.000 1.048 217 F CB 1.460 40.449 39.000 -0.019 0.000 1.339 217 F HN 0.892 nan 8.300 nan 0.000 0.514 218 G N 4.149 112.835 108.800 -0.190 0.000 2.498 218 G HA2 -0.207 3.757 3.960 0.007 0.000 0.251 218 G HA3 -0.207 3.757 3.960 0.007 0.000 0.251 218 G C -0.253 174.668 174.900 0.034 0.000 1.170 218 G CA 0.010 45.028 45.100 -0.136 0.000 0.944 218 G HN 1.347 nan 8.290 nan 0.000 0.567 219 H N 0.067 119.132 119.070 -0.008 0.000 2.672 219 H HA -0.118 4.442 4.556 0.008 0.000 0.325 219 H C -1.963 173.346 175.328 -0.031 0.000 1.158 219 H CA 1.348 57.393 56.048 -0.005 0.000 1.134 219 H CB -1.941 27.827 29.762 0.010 0.000 1.553 219 H HN 0.726 nan 8.280 nan 0.000 0.419 220 P HA 0.284 nan 4.420 nan 0.000 0.285 220 P C -0.168 177.073 177.300 -0.099 0.000 1.280 220 P CA -0.520 62.542 63.100 -0.063 0.000 0.862 220 P CB 1.427 33.104 31.700 -0.040 0.000 1.153 221 T N 1.730 116.220 114.554 -0.108 0.000 2.733 221 T HA 0.392 4.747 4.350 0.007 0.000 0.294 221 T C 0.237 174.909 174.700 -0.046 0.000 0.956 221 T CA -0.315 61.737 62.100 -0.079 0.000 0.987 221 T CB -0.103 68.740 68.868 -0.042 0.000 0.920 221 T HN 0.183 nan 8.240 nan 0.000 0.470 222 L N 4.397 125.590 121.223 -0.049 0.000 2.264 222 L HA 0.527 4.871 4.340 0.007 0.000 0.289 222 L C -0.448 176.409 176.870 -0.021 0.000 1.044 222 L CA -0.893 53.929 54.840 -0.031 0.000 0.807 222 L CB 0.963 42.996 42.059 -0.044 0.000 1.192 222 L HN 0.377 nan 8.230 nan 0.000 0.425 223 L N 3.419 124.645 121.223 0.004 0.000 2.341 223 L HA 0.955 5.299 4.340 0.007 0.000 0.278 223 L C -0.077 176.839 176.870 0.076 0.000 1.005 223 L CA 0.196 55.047 54.840 0.019 0.000 0.818 223 L CB 1.722 43.788 42.059 0.013 0.000 1.259 223 L HN 0.551 nan 8.230 nan 0.000 0.418 224 G N 1.434 110.308 108.800 0.124 0.000 2.663 224 G HA2 0.605 4.569 3.960 0.007 0.000 0.299 224 G HA3 0.605 4.569 3.960 0.007 0.000 0.299 224 G C -1.511 173.535 174.900 0.243 0.000 1.372 224 G CA -0.144 45.068 45.100 0.187 0.000 0.781 224 G HN 0.658 nan 8.290 nan 0.000 0.491 225 T N -1.598 113.084 114.554 0.214 0.000 2.807 225 T HA 0.597 4.951 4.350 0.007 0.000 0.279 225 T C -0.024 174.782 174.700 0.177 0.000 0.993 225 T CA -0.504 61.673 62.100 0.128 0.000 0.970 225 T CB 1.746 70.616 68.868 0.003 0.000 0.950 225 T HN 0.664 nan 8.240 nan 0.000 0.441 226 M N 3.185 122.884 119.600 0.165 0.000 2.185 226 M HA 0.526 5.010 4.480 0.007 0.000 0.357 226 M C -0.947 175.317 176.300 -0.061 0.000 1.260 226 M CA 0.549 55.871 55.300 0.035 0.000 1.124 226 M CB 0.101 32.777 32.600 0.126 0.000 1.600 226 M HN 0.826 nan 8.290 nan 0.000 0.467 227 S N 4.081 119.701 115.700 -0.133 0.000 2.588 227 S HA 0.597 5.071 4.470 0.007 0.000 0.269 227 S C -2.857 171.699 174.600 -0.072 0.000 1.157 227 S CA -0.931 57.230 58.200 -0.066 0.000 0.824 227 S CB 1.694 64.887 63.200 -0.012 0.000 1.126 227 S HN 0.532 nan 8.310 nan 0.000 0.464 228 P HA 0.205 nan 4.420 nan 0.000 0.269 228 P C 0.768 178.078 177.300 0.017 0.000 1.209 228 P CA -0.506 62.584 63.100 -0.016 0.000 0.776 228 P CB 0.395 32.095 31.700 0.000 0.000 0.876 229 L N 3.200 124.441 121.223 0.030 0.000 2.012 229 L HA -0.198 4.146 4.340 0.007 0.000 0.210 229 L C 1.821 178.746 176.870 0.092 0.000 1.073 229 L CA 2.241 57.131 54.840 0.084 0.000 0.748 229 L CB -1.337 40.779 42.059 0.095 0.000 0.891 229 L HN 0.478 nan 8.230 nan 0.000 0.431 230 D N -0.895 119.548 120.400 0.073 0.000 2.133 230 D HA -0.279 4.365 4.640 0.007 0.000 0.195 230 D C 1.716 178.071 176.300 0.091 0.000 0.997 230 D CA 1.946 55.994 54.000 0.080 0.000 0.840 230 D CB -0.559 40.278 40.800 0.062 0.000 0.947 230 D HN 0.588 nan 8.370 nan 0.000 0.452 231 E N 0.019 120.265 120.200 0.077 0.000 2.077 231 E HA -0.084 4.270 4.350 0.007 0.000 0.193 231 E C 2.530 179.201 176.600 0.118 0.000 0.989 231 E CA 0.719 57.169 56.400 0.082 0.000 0.800 231 E CB -0.053 29.681 29.700 0.057 0.000 0.746 231 E HN 0.434 nan 8.360 nan 0.000 0.452 232 I N 1.010 121.657 120.570 0.130 0.000 2.163 232 I HA -0.285 3.889 4.170 0.007 0.000 0.240 232 I C 2.454 178.742 176.117 0.284 0.000 1.081 232 I CA 1.017 62.432 61.300 0.192 0.000 1.353 232 I CB -0.230 37.864 38.000 0.156 0.000 1.054 232 I HN 0.083 nan 8.210 nan 0.000 0.407 233 L N 0.540 121.886 121.223 0.206 0.000 2.046 233 L HA -0.236 4.108 4.340 0.007 0.000 0.208 233 L C 2.702 179.741 176.870 0.281 0.000 1.077 233 L CA 1.655 56.623 54.840 0.214 0.000 0.747 233 L CB -0.774 41.366 42.059 0.134 0.000 0.896 233 L HN 0.395 nan 8.230 nan 0.000 0.432 234 E N 1.030 121.354 120.200 0.208 0.000 2.114 234 E HA -0.339 4.015 4.350 0.007 0.000 0.199 234 E C 2.157 178.881 176.600 0.208 0.000 1.008 234 E CA 1.776 58.285 56.400 0.182 0.000 0.810 234 E CB -0.130 29.646 29.700 0.126 0.000 0.739 234 E HN 0.369 nan 8.360 nan 0.000 0.456 235 K N -0.604 119.925 120.400 0.214 0.000 2.103 235 K HA -0.156 4.168 4.320 0.007 0.000 0.207 235 K C 1.805 178.515 176.600 0.185 0.000 1.048 235 K CA 1.618 57.998 56.287 0.155 0.000 0.930 235 K CB -0.202 32.364 32.500 0.109 0.000 0.716 235 K HN 0.178 nan 8.250 nan 0.000 0.444 236 F N -0.194 119.905 119.950 0.248 0.000 2.661 236 F HA 0.044 4.574 4.527 0.007 0.000 0.298 236 F C 1.662 177.705 175.800 0.405 0.000 1.137 236 F CA 0.509 58.717 58.000 0.346 0.000 1.454 236 F CB 0.232 39.295 39.000 0.105 0.000 1.103 236 F HN -0.001 nan 8.300 nan 0.000 0.577 237 A N -0.757 122.324 122.820 0.435 0.000 2.462 237 A HA 0.194 4.518 4.320 0.007 0.000 0.261 237 A C 0.960 178.673 177.584 0.215 0.000 1.323 237 A CA -0.245 51.970 52.037 0.297 0.000 0.913 237 A CB -0.322 18.816 19.000 0.230 0.000 1.028 237 A HN 0.033 nan 8.150 nan 0.000 0.511 238 Q N 0.000 119.961 119.800 0.268 0.000 2.315 238 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 238 Q CA 0.000 55.905 55.803 0.170 0.000 1.022 238 Q CB 0.000 28.816 28.738 0.130 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481