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 1m3u_1_H DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.274 177.300 -0.043 0.000 1.155 3 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 3 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 4 T N 2.190 116.716 114.554 -0.046 0.000 2.832 4 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 4 T C 0.462 175.110 174.700 -0.087 0.000 0.968 4 T CA 0.254 62.308 62.100 -0.078 0.000 1.107 4 T CB 0.804 69.633 68.868 -0.065 0.000 0.916 4 T HN 0.748 nan 8.240 nan 0.000 0.517 5 T N -0.121 114.360 114.554 -0.122 0.000 2.864 5 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 5 T C 1.179 175.787 174.700 -0.153 0.000 1.082 5 T CA -0.878 61.155 62.100 -0.111 0.000 1.009 5 T CB 0.898 69.712 68.868 -0.089 0.000 1.234 5 T HN 0.195 nan 8.240 nan 0.000 0.526 6 I N 1.345 121.842 120.570 -0.122 0.000 2.335 6 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 6 I C 2.375 178.394 176.117 -0.163 0.000 1.129 6 I CA 1.598 62.818 61.300 -0.134 0.000 1.402 6 I CB -0.849 37.100 38.000 -0.085 0.000 1.069 6 I HN 0.763 nan 8.210 nan 0.000 0.424 7 S N 0.342 115.953 115.700 -0.147 0.000 2.387 7 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 7 S C 1.877 176.336 174.600 -0.235 0.000 1.035 7 S CA 1.705 59.814 58.200 -0.152 0.000 1.014 7 S CB -0.671 62.457 63.200 -0.120 0.000 0.836 7 S HN 0.502 nan 8.310 nan 0.000 0.466 8 L N 1.732 122.762 121.223 -0.321 0.000 2.056 8 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 8 L C 1.934 178.312 176.870 -0.819 0.000 1.078 8 L CA 1.489 55.997 54.840 -0.554 0.000 0.749 8 L CB -0.574 41.148 42.059 -0.562 0.000 0.901 8 L HN 0.286 nan 8.230 nan 0.000 0.433 9 L N -1.303 119.545 121.223 -0.626 0.000 2.093 9 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 9 L C 2.535 179.252 176.870 -0.254 0.000 1.085 9 L CA 1.187 55.669 54.840 -0.596 0.000 0.755 9 L CB -0.716 41.008 42.059 -0.560 0.000 0.904 9 L HN 0.365 nan 8.230 nan 0.000 0.435 10 Q N 0.133 119.818 119.800 -0.192 0.000 2.124 10 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 10 Q C 2.225 178.186 176.000 -0.064 0.000 0.977 10 Q CA 1.369 57.122 55.803 -0.083 0.000 0.850 10 Q CB -0.095 28.596 28.738 -0.077 0.000 0.901 10 Q HN 0.375 nan 8.270 nan 0.000 0.429 11 K N 0.457 120.773 120.400 -0.140 0.000 2.026 11 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 11 K C 1.849 178.489 176.600 0.068 0.000 1.048 11 K CA 1.309 57.550 56.287 -0.077 0.000 0.929 11 K CB -0.141 32.267 32.500 -0.154 0.000 0.713 11 K HN 0.318 nan 8.250 nan 0.000 0.439 12 Y N 0.552 120.833 120.300 -0.031 0.000 2.207 12 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 12 Y C 2.541 178.491 175.900 0.084 0.000 1.156 12 Y CA 1.067 59.186 58.100 0.031 0.000 1.182 12 Y CB -0.045 38.444 38.460 0.050 0.000 0.979 12 Y HN 0.165 nan 8.280 nan 0.000 0.521 13 K N 0.736 121.285 120.400 0.247 0.000 2.097 13 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 13 K C 2.518 179.182 176.600 0.106 0.000 1.049 13 K CA 1.554 57.946 56.287 0.174 0.000 0.933 13 K CB -0.237 32.346 32.500 0.139 0.000 0.717 13 K HN 0.323 nan 8.250 nan 0.000 0.442 14 Q N 1.004 120.855 119.800 0.086 0.000 2.124 14 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 14 Q C 1.632 177.668 176.000 0.060 0.000 0.977 14 Q CA 1.963 57.800 55.803 0.056 0.000 0.850 14 Q CB -0.582 28.178 28.738 0.037 0.000 0.901 14 Q HN 0.655 nan 8.270 nan 0.000 0.429 15 E N -0.591 119.661 120.200 0.086 0.000 2.478 15 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 15 E C -0.250 176.383 176.600 0.056 0.000 1.045 15 E CA 0.089 56.532 56.400 0.073 0.000 0.868 15 E CB 0.246 30.006 29.700 0.101 0.000 0.885 15 E HN 0.600 nan 8.360 nan 0.000 0.505 16 K N 0.981 121.421 120.400 0.067 0.000 3.071 16 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 16 K C -0.237 176.376 176.600 0.021 0.000 1.060 16 K CA 0.480 56.792 56.287 0.043 0.000 0.767 16 K CB -1.230 31.283 32.500 0.021 0.000 1.241 16 K HN 0.001 nan 8.250 nan 0.000 0.486 17 K N 1.858 122.278 120.400 0.034 0.000 2.268 17 K HA 0.183 4.503 4.320 -0.000 0.000 0.276 17 K C -0.395 176.188 176.600 -0.028 0.000 1.080 17 K CA -0.545 55.710 56.287 -0.053 0.000 0.910 17 K CB 0.577 32.982 32.500 -0.158 0.000 1.163 17 K HN 0.085 nan 8.250 nan 0.000 0.465 18 R N 3.683 124.137 120.500 -0.078 0.000 2.442 18 R HA 0.129 4.469 4.340 -0.000 0.000 0.291 18 R C -0.399 175.803 176.300 -0.163 0.000 1.069 18 R CA -0.068 55.944 56.100 -0.146 0.000 1.022 18 R CB 0.238 30.437 30.300 -0.168 0.000 0.976 18 R HN 0.443 nan 8.270 nan 0.000 0.443 19 F N -0.066 119.796 119.950 -0.147 0.000 2.532 19 F HA 0.751 5.278 4.527 -0.000 0.000 0.321 19 F C -0.575 175.132 175.800 -0.154 0.000 1.089 19 F CA -1.511 56.389 58.000 -0.166 0.000 0.926 19 F CB 1.254 40.233 39.000 -0.034 0.000 1.168 19 F HN 0.426 nan 8.300 nan 0.000 0.459 20 A N 1.911 124.683 122.820 -0.080 0.000 2.303 20 A HA 0.791 5.110 4.320 -0.000 0.000 0.317 20 A C -0.085 177.520 177.584 0.034 0.000 1.149 20 A CA 0.080 51.956 52.037 -0.269 0.000 0.822 20 A CB 0.592 19.099 19.000 -0.820 0.000 1.131 20 A HN 1.178 nan 8.150 nan 0.000 0.493 21 T N -0.785 113.831 114.554 0.104 0.000 2.901 21 T HA 0.757 5.107 4.350 -0.000 0.000 0.293 21 T C -0.610 174.168 174.700 0.130 0.000 1.084 21 T CA -0.557 61.627 62.100 0.139 0.000 1.008 21 T CB 1.195 70.165 68.868 0.171 0.000 1.170 21 T HN 0.944 nan 8.240 nan 0.000 0.509 22 I N 1.182 121.755 120.570 0.006 0.000 2.913 22 I HA 0.528 4.698 4.170 -0.000 0.000 0.302 22 I C -0.130 175.914 176.117 -0.121 0.000 1.246 22 I CA -0.755 60.464 61.300 -0.136 0.000 1.010 22 I CB 2.520 40.267 38.000 -0.422 0.000 1.259 22 I HN 1.126 nan 8.210 nan 0.000 0.434 23 T N 3.290 117.754 114.554 -0.149 0.000 2.913 23 T HA 0.803 5.153 4.350 -0.000 0.000 0.297 23 T C -0.340 174.186 174.700 -0.289 0.000 1.029 23 T CA -0.240 61.733 62.100 -0.211 0.000 1.104 23 T CB 1.440 70.215 68.868 -0.156 0.000 0.964 23 T HN 0.886 nan 8.240 nan 0.000 0.532 24 A N 1.852 124.359 122.820 -0.522 0.000 2.547 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 24 A C -0.966 176.258 177.584 -0.600 0.000 1.056 24 A CA -1.027 50.785 52.037 -0.375 0.000 0.688 24 A CB 0.883 19.945 19.000 0.104 0.000 1.282 24 A HN 0.931 nan 8.150 nan 0.000 0.400 25 Y N 0.238 120.661 120.300 0.205 0.000 2.666 25 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 25 Y C 0.073 176.171 175.900 0.331 0.000 1.089 25 Y CA -0.071 58.156 58.100 0.212 0.000 1.246 25 Y CB 0.817 39.308 38.460 0.051 0.000 1.353 25 Y HN 0.831 nan 8.280 nan 0.000 0.558 26 D N -3.293 117.313 120.400 0.344 0.000 2.643 26 D HA 0.078 4.718 4.640 -0.000 0.000 0.283 26 D C 0.324 176.736 176.300 0.187 0.000 1.242 26 D CA -0.942 53.231 54.000 0.288 0.000 0.863 26 D CB 0.330 41.337 40.800 0.345 0.000 1.382 26 D HN -0.096 nan 8.370 nan 0.000 0.444 27 Y N 0.753 121.078 120.300 0.041 0.000 2.242 27 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 27 Y C 1.921 177.782 175.900 -0.063 0.000 1.137 27 Y CA 2.091 60.183 58.100 -0.014 0.000 1.181 27 Y CB -0.131 38.311 38.460 -0.030 0.000 0.989 27 Y HN 0.359 nan 8.280 nan 0.000 0.527 28 S N 0.090 115.762 115.700 -0.047 0.000 2.357 28 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 28 S C 1.708 176.002 174.600 -0.510 0.000 1.031 28 S CA 1.451 59.490 58.200 -0.269 0.000 0.982 28 S CB -0.616 62.470 63.200 -0.191 0.000 0.853 28 S HN 0.495 nan 8.310 nan 0.000 0.458 29 F N 1.830 121.575 119.950 -0.342 0.000 2.146 29 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 29 F C 2.559 177.765 175.800 -0.990 0.000 1.096 29 F CA 0.812 58.389 58.000 -0.704 0.000 1.275 29 F CB -0.573 38.111 39.000 -0.526 0.000 1.008 29 F HN 0.170 nan 8.300 nan 0.000 0.480 30 A N -0.018 122.596 122.820 -0.343 0.000 1.908 30 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 30 A C 2.172 179.600 177.584 -0.259 0.000 1.181 30 A CA 2.071 53.986 52.037 -0.203 0.000 0.627 30 A CB -0.750 18.203 19.000 -0.079 0.000 0.818 30 A HN 0.371 nan 8.150 nan 0.000 0.445 31 K N -0.470 119.673 120.400 -0.430 0.000 2.097 31 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 31 K C 1.964 178.397 176.600 -0.278 0.000 1.050 31 K CA 1.224 57.272 56.287 -0.398 0.000 0.938 31 K CB -0.292 31.811 32.500 -0.661 0.000 0.718 31 K HN 0.449 nan 8.250 nan 0.000 0.442 32 L N 0.405 121.406 121.223 -0.369 0.000 2.017 32 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 32 L C 1.905 178.754 176.870 -0.035 0.000 1.073 32 L CA 1.320 56.002 54.840 -0.264 0.000 0.745 32 L CB -0.290 41.519 42.059 -0.417 0.000 0.894 32 L HN 0.136 nan 8.230 nan 0.000 0.432 33 F N 0.402 120.353 119.950 0.001 0.000 2.075 33 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 33 F C 2.732 178.535 175.800 0.006 0.000 1.113 33 F CA 0.889 58.911 58.000 0.038 0.000 1.218 33 F CB -1.722 37.324 39.000 0.076 0.000 0.984 33 F HN 0.174 nan 8.300 nan 0.000 0.472 34 A N 0.154 123.067 122.820 0.155 0.000 1.908 34 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 34 A C 1.976 179.583 177.584 0.038 0.000 1.181 34 A CA 2.096 54.176 52.037 0.071 0.000 0.627 34 A CB -0.956 18.053 19.000 0.016 0.000 0.818 34 A HN 0.298 nan 8.150 nan 0.000 0.445 35 D N -0.212 120.193 120.400 0.007 0.000 2.178 35 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 35 D C 1.643 177.953 176.300 0.016 0.000 0.980 35 D CA 1.041 55.038 54.000 -0.006 0.000 0.842 35 D CB -0.169 40.607 40.800 -0.040 0.000 0.948 35 D HN 0.417 nan 8.370 nan 0.000 0.472 36 E N -0.572 119.657 120.200 0.048 0.000 2.435 36 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 36 E C 1.388 178.013 176.600 0.041 0.000 1.029 36 E CA 0.617 57.047 56.400 0.049 0.000 0.865 36 E CB 0.398 30.148 29.700 0.082 0.000 0.833 36 E HN 0.319 nan 8.360 nan 0.000 0.510 37 G N 1.277 110.106 108.800 0.049 0.000 2.138 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 37 G C -0.250 174.675 174.900 0.042 0.000 0.998 37 G CA 0.093 45.215 45.100 0.037 0.000 0.668 37 G HN 0.188 nan 8.290 nan 0.000 0.516 38 L N 1.326 122.589 121.223 0.067 0.000 2.259 38 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 38 L C 0.218 177.139 176.870 0.084 0.000 1.051 38 L CA -0.769 54.103 54.840 0.055 0.000 0.824 38 L CB 0.484 42.564 42.059 0.035 0.000 1.206 38 L HN 0.100 nan 8.230 nan 0.000 0.429 39 N N 3.971 122.709 118.700 0.065 0.000 2.282 39 N HA 0.174 4.914 4.740 -0.000 0.000 0.240 39 N C -1.048 174.488 175.510 0.042 0.000 1.182 39 N CA 0.087 53.170 53.050 0.056 0.000 0.874 39 N CB 1.307 39.814 38.487 0.034 0.000 1.126 39 N HN 0.300 nan 8.380 nan 0.000 0.516 40 V N 1.837 121.785 119.914 0.056 0.000 2.407 40 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 40 V C -0.176 175.956 176.094 0.063 0.000 1.018 40 V CA -0.374 61.957 62.300 0.052 0.000 0.842 40 V CB 1.840 33.703 31.823 0.068 0.000 0.996 40 V HN 0.036 nan 8.190 nan 0.000 0.426 41 M N 5.450 125.086 119.600 0.059 0.000 2.464 41 M HA 0.619 5.099 4.480 -0.000 0.000 0.308 41 M C -1.382 174.943 176.300 0.041 0.000 1.127 41 M CA -0.773 54.561 55.300 0.057 0.000 0.913 41 M CB 2.701 35.360 32.600 0.097 0.000 1.689 41 M HN 0.496 nan 8.290 nan 0.000 0.445 42 L N 3.243 124.477 121.223 0.018 0.000 2.305 42 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 42 L C -1.075 175.804 176.870 0.015 0.000 1.013 42 L CA -0.431 54.429 54.840 0.033 0.000 0.819 42 L CB 1.602 43.687 42.059 0.044 0.000 1.227 42 L HN 0.521 nan 8.230 nan 0.000 0.417 43 V N 6.083 126.046 119.914 0.082 0.000 2.276 43 V HA 0.505 4.625 4.120 -0.000 0.000 0.249 43 V C 0.999 177.240 176.094 0.245 0.000 1.160 43 V CA 0.049 62.448 62.300 0.166 0.000 1.042 43 V CB -0.153 31.789 31.823 0.198 0.000 1.224 43 V HN 0.899 nan 8.190 nan 0.000 0.496 44 G N 2.560 111.562 108.800 0.337 0.000 2.437 44 G HA2 0.411 4.371 3.960 -0.000 0.000 0.319 44 G HA3 0.411 4.371 3.960 -0.000 0.000 0.319 44 G C 0.606 175.669 174.900 0.273 0.000 1.158 44 G CA -0.297 44.978 45.100 0.293 0.000 0.899 44 G HN 0.688 nan 8.290 nan 0.000 0.502 45 D N -0.603 119.920 120.400 0.205 0.000 2.392 45 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 45 D C 2.127 178.485 176.300 0.097 0.000 1.003 45 D CA 0.966 55.056 54.000 0.149 0.000 0.917 45 D CB -0.283 40.618 40.800 0.169 0.000 0.890 45 D HN 0.307 nan 8.370 nan 0.000 0.532 46 S N 0.855 116.627 115.700 0.121 0.000 2.420 46 S HA -0.260 4.210 4.470 -0.000 0.000 0.237 46 S C 2.052 176.571 174.600 -0.137 0.000 1.023 46 S CA 1.123 59.356 58.200 0.055 0.000 0.991 46 S CB -1.029 62.259 63.200 0.147 0.000 0.792 46 S HN 0.489 nan 8.310 nan 0.000 0.488 47 L N 1.319 122.356 121.223 -0.309 0.000 2.261 47 L HA 0.249 4.589 4.340 -0.000 0.000 0.216 47 L C 2.247 178.934 176.870 -0.304 0.000 1.114 47 L CA 1.535 55.979 54.840 -0.660 0.000 0.777 47 L CB -1.656 39.884 42.059 -0.865 0.000 0.910 47 L HN 0.225 nan 8.230 nan 0.000 0.440 48 G N -0.007 108.734 108.800 -0.098 0.000 2.475 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 48 G C 1.389 176.305 174.900 0.026 0.000 1.125 48 G CA 1.570 46.699 45.100 0.049 0.000 0.755 48 G HN 0.516 nan 8.290 nan 0.000 0.565 49 M N 0.027 119.589 119.600 -0.062 0.000 2.553 49 M HA 0.060 4.540 4.480 -0.000 0.000 0.255 49 M C 2.955 179.148 176.300 -0.177 0.000 1.181 49 M CA 1.528 56.781 55.300 -0.079 0.000 1.210 49 M CB -0.369 32.200 32.600 -0.053 0.000 1.280 49 M HN 0.255 nan 8.290 nan 0.000 0.495 50 T N -1.339 113.048 114.554 -0.279 0.000 2.904 50 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 50 T C 1.643 176.058 174.700 -0.474 0.000 1.059 50 T CA 1.000 62.834 62.100 -0.444 0.000 1.137 50 T CB -0.547 67.924 68.868 -0.662 0.000 0.879 50 T HN 0.124 nan 8.240 nan 0.000 0.467 51 V N 1.284 120.946 119.914 -0.421 0.000 2.490 51 V HA 0.054 4.174 4.120 -0.000 0.000 0.238 51 V C 2.740 178.736 176.094 -0.163 0.000 1.056 51 V CA 1.013 63.143 62.300 -0.283 0.000 1.075 51 V CB -0.475 31.138 31.823 -0.351 0.000 0.746 51 V HN 0.382 nan 8.190 nan 0.000 0.479 52 Q N 0.252 119.951 119.800 -0.169 0.000 2.269 52 Q HA 0.183 4.523 4.340 -0.000 0.000 0.201 52 Q C 1.612 177.418 176.000 -0.324 0.000 0.946 52 Q CA 0.838 56.527 55.803 -0.191 0.000 0.877 52 Q CB 0.239 28.903 28.738 -0.123 0.000 0.963 52 Q HN 0.754 nan 8.270 nan 0.000 0.472 53 G N 1.159 109.805 108.800 -0.256 0.000 2.137 53 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 53 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 53 G C -0.160 174.605 174.900 -0.224 0.000 1.002 53 G CA -0.116 44.854 45.100 -0.218 0.000 0.702 53 G HN 0.328 nan 8.290 nan 0.000 0.515 54 H N 0.425 119.473 119.070 -0.037 0.000 2.603 54 H HA 0.258 4.814 4.556 -0.000 0.000 0.370 54 H C 1.379 176.696 175.328 -0.018 0.000 1.225 54 H CA 0.488 56.522 56.048 -0.024 0.000 1.410 54 H CB 0.921 30.670 29.762 -0.022 0.000 1.495 54 H HN 0.392 nan 8.280 nan 0.000 0.602 55 D N -0.874 119.606 120.400 0.134 0.000 2.349 55 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 55 D C 0.344 176.704 176.300 0.100 0.000 1.029 55 D CA -0.033 54.017 54.000 0.085 0.000 0.879 55 D CB 0.213 41.050 40.800 0.062 0.000 0.906 55 D HN 0.354 nan 8.370 nan 0.000 0.528 56 S N -1.898 113.857 115.700 0.092 0.000 2.643 56 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 56 S C 0.646 175.281 174.600 0.057 0.000 1.166 56 S CA -0.125 58.127 58.200 0.086 0.000 0.815 56 S CB 0.955 64.156 63.200 0.001 0.000 1.139 56 S HN 0.035 nan 8.310 nan 0.000 0.472 57 T N -0.653 113.934 114.554 0.054 0.000 3.100 57 T HA 0.189 4.539 4.350 -0.000 0.000 0.253 57 T C 1.547 176.249 174.700 0.004 0.000 1.118 57 T CA 0.338 62.470 62.100 0.053 0.000 1.058 57 T CB -0.560 68.368 68.868 0.100 0.000 0.953 57 T HN 0.364 nan 8.240 nan 0.000 0.515 58 L N 1.744 122.898 121.223 -0.115 0.000 2.042 58 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 58 L C -0.457 176.372 176.870 -0.068 0.000 1.076 58 L CA 1.604 56.300 54.840 -0.241 0.000 0.749 58 L CB -1.365 40.346 42.059 -0.580 0.000 0.893 58 L HN 0.227 nan 8.230 nan 0.000 0.432 59 P HA -0.066 nan 4.420 nan 0.000 0.225 59 P C 0.205 177.488 177.300 -0.028 0.000 1.148 59 P CA 0.517 63.507 63.100 -0.183 0.000 0.779 59 P CB 0.009 31.318 31.700 -0.652 0.000 0.780 60 V N 1.117 121.057 119.914 0.044 0.000 2.540 60 V HA 0.050 4.169 4.120 -0.000 0.000 0.297 60 V C 1.130 177.300 176.094 0.126 0.000 1.024 60 V CA 0.441 62.806 62.300 0.107 0.000 1.105 60 V CB -0.004 31.893 31.823 0.123 0.000 0.938 60 V HN 0.217 nan 8.190 nan 0.000 0.482 61 T N 1.787 116.414 114.554 0.122 0.000 2.936 61 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 61 T C 1.077 175.854 174.700 0.129 0.000 1.003 61 T CA -0.600 61.567 62.100 0.111 0.000 1.005 61 T CB 1.629 70.547 68.868 0.084 0.000 1.097 61 T HN 0.124 nan 8.240 nan 0.000 0.532 62 V N 1.368 121.349 119.914 0.112 0.000 2.332 62 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 62 V C 3.123 179.293 176.094 0.128 0.000 1.055 62 V CA 2.375 64.747 62.300 0.120 0.000 1.038 62 V CB -1.628 30.253 31.823 0.098 0.000 0.651 62 V HN 1.068 nan 8.190 nan 0.000 0.450 63 A N -0.179 122.706 122.820 0.109 0.000 1.933 63 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 63 A C 1.991 179.668 177.584 0.155 0.000 1.175 63 A CA 1.972 54.075 52.037 0.110 0.000 0.628 63 A CB -0.566 18.476 19.000 0.070 0.000 0.814 63 A HN 0.548 nan 8.150 nan 0.000 0.444 64 D N 0.155 120.657 120.400 0.170 0.000 2.097 64 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 64 D C 1.905 178.431 176.300 0.377 0.000 0.989 64 D CA 1.022 55.181 54.000 0.264 0.000 0.827 64 D CB -0.286 40.660 40.800 0.243 0.000 0.966 64 D HN 0.341 nan 8.370 nan 0.000 0.456 65 I N 1.242 121.981 120.570 0.283 0.000 2.226 65 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 65 I C 2.448 178.722 176.117 0.262 0.000 1.100 65 I CA 0.703 62.172 61.300 0.281 0.000 1.374 65 I CB -1.157 36.970 38.000 0.212 0.000 1.057 65 I HN -0.114 nan 8.210 nan 0.000 0.413 66 A N 0.008 122.956 122.820 0.213 0.000 1.933 66 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 66 A C 2.342 180.032 177.584 0.176 0.000 1.175 66 A CA 1.347 53.486 52.037 0.171 0.000 0.628 66 A CB -1.015 18.069 19.000 0.140 0.000 0.814 66 A HN 0.472 nan 8.150 nan 0.000 0.444 67 Y N 0.293 120.628 120.300 0.058 0.000 2.114 67 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 67 Y C 2.518 178.380 175.900 -0.063 0.000 1.143 67 Y CA 2.246 60.323 58.100 -0.038 0.000 1.135 67 Y CB -0.468 37.919 38.460 -0.122 0.000 0.980 67 Y HN 0.491 nan 8.280 nan 0.000 0.499 68 H N -1.295 117.851 119.070 0.126 0.000 2.423 68 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 68 H C 2.115 177.487 175.328 0.072 0.000 1.075 68 H CA 1.703 57.801 56.048 0.083 0.000 1.342 68 H CB -0.452 29.470 29.762 0.266 0.000 1.395 68 H HN 0.366 nan 8.280 nan 0.000 0.530 69 T N 0.888 115.552 114.554 0.184 0.000 2.708 69 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 69 T C 2.343 177.086 174.700 0.071 0.000 1.037 69 T CA 1.231 63.409 62.100 0.131 0.000 1.146 69 T CB -0.329 68.615 68.868 0.128 0.000 0.865 69 T HN 0.439 nan 8.240 nan 0.000 0.435 70 A N 1.318 124.156 122.820 0.029 0.000 1.933 70 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 70 A C 2.602 180.180 177.584 -0.010 0.000 1.175 70 A CA 1.829 53.868 52.037 0.004 0.000 0.628 70 A CB -1.012 17.980 19.000 -0.014 0.000 0.814 70 A HN 0.505 nan 8.150 nan 0.000 0.444 71 A N -0.563 122.219 122.820 -0.062 0.000 1.877 71 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 71 A C 2.224 179.863 177.584 0.092 0.000 1.186 71 A CA 1.761 53.789 52.037 -0.016 0.000 0.620 71 A CB -0.946 17.995 19.000 -0.098 0.000 0.822 71 A HN 0.383 nan 8.150 nan 0.000 0.443 72 V N 0.152 120.119 119.914 0.089 0.000 2.343 72 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 72 V C 2.690 178.823 176.094 0.065 0.000 1.051 72 V CA 2.371 64.722 62.300 0.084 0.000 1.036 72 V CB -0.817 31.062 31.823 0.094 0.000 0.654 72 V HN 0.650 nan 8.190 nan 0.000 0.451 73 R N 0.692 121.231 120.500 0.066 0.000 2.096 73 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 73 R C 2.316 178.658 176.300 0.070 0.000 1.127 73 R CA 1.598 57.731 56.100 0.057 0.000 0.968 73 R CB -0.513 29.816 30.300 0.049 0.000 0.861 73 R HN 0.447 nan 8.270 nan 0.000 0.440 74 R N -1.029 119.534 120.500 0.104 0.000 2.096 74 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 74 R C 2.231 178.684 176.300 0.255 0.000 1.127 74 R CA 1.357 57.559 56.100 0.170 0.000 0.968 74 R CB -0.524 29.880 30.300 0.173 0.000 0.861 74 R HN 0.451 nan 8.270 nan 0.000 0.440 75 G N 0.325 109.219 108.800 0.158 0.000 2.403 75 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 75 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 75 G C 0.458 175.273 174.900 -0.141 0.000 1.154 75 G CA 0.602 45.567 45.100 -0.225 0.000 0.784 75 G HN 0.368 nan 8.290 nan 0.000 0.538 76 A N 0.162 122.962 122.820 -0.033 0.000 3.216 76 A HA 0.665 4.985 4.320 -0.000 0.000 0.321 76 A C -1.618 175.975 177.584 0.015 0.000 1.042 76 A CA -0.876 51.154 52.037 -0.011 0.000 0.838 76 A CB 1.186 20.192 19.000 0.011 0.000 1.136 76 A HN 0.027 nan 8.150 nan 0.000 0.483 77 P HA -0.112 nan 4.420 nan 0.000 0.219 77 P C 0.736 178.045 177.300 0.014 0.000 1.146 77 P CA 1.289 64.403 63.100 0.023 0.000 0.808 77 P CB 0.274 31.988 31.700 0.024 0.000 0.779 78 N N -1.458 117.248 118.700 0.010 0.000 2.205 78 N HA 0.032 4.772 4.740 -0.000 0.000 0.201 78 N C 0.466 175.977 175.510 0.002 0.000 1.128 78 N CA 0.007 53.059 53.050 0.003 0.000 0.867 78 N CB -0.330 38.157 38.487 0.000 0.000 0.996 78 N HN 0.271 nan 8.380 nan 0.000 0.503 79 C N 0.387 119.695 119.300 0.012 0.000 2.595 79 C HA 0.493 4.953 4.460 -0.000 0.000 0.384 79 C C 0.897 175.890 174.990 0.005 0.000 1.289 79 C CA -1.505 57.523 59.018 0.016 0.000 2.372 79 C CB -0.379 27.384 27.740 0.039 0.000 2.593 79 C HN 0.221 nan 8.230 nan 0.000 0.639 80 L N 2.821 124.041 121.223 -0.005 0.000 2.369 80 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 80 L C -0.309 176.568 176.870 0.012 0.000 1.108 80 L CA -0.067 54.765 54.840 -0.013 0.000 0.852 80 L CB 0.244 42.276 42.059 -0.044 0.000 1.169 80 L HN 0.813 nan 8.230 nan 0.000 0.452 81 L N 6.474 127.708 121.223 0.019 0.000 2.295 81 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 81 L C -1.119 175.774 176.870 0.038 0.000 1.018 81 L CA -0.299 54.562 54.840 0.036 0.000 0.841 81 L CB 1.113 43.197 42.059 0.043 0.000 1.218 81 L HN 0.488 nan 8.230 nan 0.000 0.424 82 L N 4.796 126.045 121.223 0.044 0.000 2.289 82 L HA 0.794 5.134 4.340 -0.000 0.000 0.285 82 L C 0.150 177.061 176.870 0.069 0.000 1.049 82 L CA -0.024 54.844 54.840 0.048 0.000 0.804 82 L CB 1.472 43.557 42.059 0.044 0.000 1.195 82 L HN 0.741 nan 8.230 nan 0.000 0.428 83 A N 2.254 125.119 122.820 0.075 0.000 2.343 83 A HA 0.619 4.939 4.320 -0.000 0.000 0.316 83 A C -0.814 176.832 177.584 0.103 0.000 1.104 83 A CA -0.752 51.348 52.037 0.104 0.000 0.768 83 A CB 0.582 19.648 19.000 0.110 0.000 1.213 83 A HN 0.605 nan 8.150 nan 0.000 0.456 84 D N 1.340 121.820 120.400 0.134 0.000 2.414 84 D HA 0.278 4.918 4.640 -0.000 0.000 0.242 84 D C -0.102 176.283 176.300 0.142 0.000 1.129 84 D CA 0.594 54.678 54.000 0.140 0.000 0.885 84 D CB 0.782 41.692 40.800 0.183 0.000 1.198 84 D HN 0.421 nan 8.370 nan 0.000 0.437 85 L N 4.631 125.928 121.223 0.123 0.000 2.265 85 L HA 0.298 4.638 4.340 -0.000 0.000 0.288 85 L C -1.798 175.266 176.870 0.323 0.000 1.058 85 L CA -1.562 53.397 54.840 0.197 0.000 0.809 85 L CB 1.240 43.406 42.059 0.178 0.000 1.179 85 L HN 0.172 nan 8.230 nan 0.000 0.429 86 P HA 0.048 nan 4.420 nan 0.000 0.302 86 P C -0.450 177.019 177.300 0.282 0.000 1.307 86 P CA -0.648 62.622 63.100 0.283 0.000 0.754 86 P CB 0.486 32.315 31.700 0.215 0.000 1.298 87 F N 0.882 120.878 119.950 0.077 0.000 2.612 87 F HA 0.095 4.622 4.527 -0.000 0.000 0.389 87 F C 1.268 177.015 175.800 -0.089 0.000 1.055 87 F CA 0.214 58.201 58.000 -0.021 0.000 1.232 87 F CB -0.330 38.652 39.000 -0.030 0.000 1.044 87 F HN 0.293 nan 8.300 nan 0.000 0.560 88 M N 4.332 123.452 119.600 -0.800 0.000 2.682 88 M HA -0.280 4.200 4.480 -0.000 0.000 0.196 88 M C 0.509 176.543 176.300 -0.443 0.000 0.542 88 M CA 1.195 56.001 55.300 -0.824 0.000 0.593 88 M CB -1.536 30.385 32.600 -1.131 0.000 2.183 88 M HN 0.784 nan 8.290 nan 0.000 0.663 89 A N -0.815 121.835 122.820 -0.283 0.000 2.308 89 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 89 A C 0.541 178.183 177.584 0.097 0.000 1.216 89 A CA 0.740 52.761 52.037 -0.027 0.000 0.864 89 A CB -0.287 18.789 19.000 0.126 0.000 0.902 89 A HN 1.055 nan 8.150 nan 0.000 0.499 90 Y N -4.923 115.370 120.300 -0.012 0.000 2.720 90 Y HA 0.673 5.223 4.550 0.000 0.000 0.264 90 Y C 1.053 176.991 175.900 0.063 0.000 0.989 90 Y CA -0.419 57.680 58.100 -0.001 0.000 1.100 90 Y CB -0.564 37.895 38.460 -0.001 0.000 1.196 90 Y HN 0.032 nan 8.280 nan 0.000 0.631 91 A N 0.735 123.510 122.820 -0.074 0.000 2.014 91 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 91 A C 1.254 178.856 177.584 0.030 0.000 1.163 91 A CA 1.624 53.626 52.037 -0.059 0.000 0.652 91 A CB -0.468 18.429 19.000 -0.172 0.000 0.808 91 A HN 0.553 nan 8.150 nan 0.000 0.449 92 T N -6.307 108.240 114.554 -0.011 0.000 2.896 92 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 92 T C -2.492 172.115 174.700 -0.155 0.000 1.108 92 T CA -1.611 60.464 62.100 -0.041 0.000 1.004 92 T CB 1.842 70.667 68.868 -0.072 0.000 1.159 92 T HN -0.134 nan 8.240 nan 0.000 0.499 93 P HA -0.105 nan 4.420 nan 0.000 0.216 93 P C 1.342 177.911 177.300 -1.217 0.000 1.153 93 P CA 1.252 63.963 63.100 -0.649 0.000 0.858 93 P CB 0.136 31.594 31.700 -0.403 0.000 0.789 94 E N -0.509 119.302 120.200 -0.648 0.000 2.058 94 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 94 E C 2.227 178.681 176.600 -0.243 0.000 0.997 94 E CA 1.107 57.276 56.400 -0.385 0.000 0.801 94 E CB -0.352 29.299 29.700 -0.081 0.000 0.746 94 E HN 0.414 nan 8.360 nan 0.000 0.450 95 Q N 0.060 119.750 119.800 -0.183 0.000 2.084 95 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 95 Q C 2.274 178.243 176.000 -0.052 0.000 0.978 95 Q CA 1.168 56.922 55.803 -0.081 0.000 0.844 95 Q CB -0.176 28.521 28.738 -0.068 0.000 0.898 95 Q HN 0.227 nan 8.270 nan 0.000 0.426 96 A N 0.906 123.656 122.820 -0.116 0.000 1.908 96 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 96 A C 1.754 179.383 177.584 0.076 0.000 1.181 96 A CA 1.459 53.484 52.037 -0.020 0.000 0.627 96 A CB -0.789 18.178 19.000 -0.056 0.000 0.818 96 A HN 0.292 nan 8.150 nan 0.000 0.445 97 F N -0.048 119.930 119.950 0.047 0.000 2.095 97 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 97 F C 2.347 178.167 175.800 0.035 0.000 1.104 97 F CA 1.515 59.534 58.000 0.032 0.000 1.232 97 F CB -1.216 37.800 39.000 0.026 0.000 0.987 97 F HN 0.359 nan 8.300 nan 0.000 0.475 98 E N 0.452 120.776 120.200 0.207 0.000 2.072 98 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 98 E C 1.955 178.620 176.600 0.107 0.000 0.985 98 E CA 1.379 57.859 56.400 0.134 0.000 0.801 98 E CB -0.269 29.486 29.700 0.092 0.000 0.750 98 E HN 0.158 nan 8.360 nan 0.000 0.452 99 N N 0.282 119.042 118.700 0.100 0.000 2.171 99 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 99 N C 1.630 177.204 175.510 0.105 0.000 1.021 99 N CA 1.352 54.461 53.050 0.098 0.000 0.854 99 N CB -0.555 37.992 38.487 0.100 0.000 0.994 99 N HN 0.276 nan 8.380 nan 0.000 0.426 100 A N 1.186 124.075 122.820 0.114 0.000 1.908 100 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 100 A C 2.370 180.007 177.584 0.089 0.000 1.181 100 A CA 2.029 54.126 52.037 0.100 0.000 0.627 100 A CB -0.818 18.248 19.000 0.110 0.000 0.818 100 A HN 0.321 nan 8.150 nan 0.000 0.445 101 A N -1.164 121.713 122.820 0.096 0.000 1.902 101 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 101 A C 2.298 179.922 177.584 0.068 0.000 1.181 101 A CA 2.254 54.335 52.037 0.074 0.000 0.623 101 A CB -1.267 17.778 19.000 0.075 0.000 0.818 101 A HN 0.432 nan 8.150 nan 0.000 0.443 102 T N 0.040 114.639 114.554 0.076 0.000 2.684 102 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 102 T C 2.008 176.754 174.700 0.077 0.000 1.036 102 T CA 2.317 64.462 62.100 0.074 0.000 1.148 102 T CB -0.747 68.168 68.868 0.079 0.000 0.863 102 T HN 0.670 nan 8.240 nan 0.000 0.436 103 V N -0.315 119.650 119.914 0.085 0.000 2.548 103 V HA -0.033 4.087 4.120 -0.000 0.000 0.249 103 V C 2.289 178.427 176.094 0.073 0.000 1.055 103 V CA 1.073 63.426 62.300 0.089 0.000 1.065 103 V CB -0.843 31.041 31.823 0.101 0.000 0.681 103 V HN 0.305 nan 8.190 nan 0.000 0.462 104 M N 0.454 120.091 119.600 0.062 0.000 2.099 104 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 104 M C 2.535 178.861 176.300 0.043 0.000 1.067 104 M CA 1.858 57.187 55.300 0.048 0.000 1.124 104 M CB -1.018 31.606 32.600 0.040 0.000 1.353 104 M HN 0.352 nan 8.290 nan 0.000 0.410 105 R N 0.245 120.772 120.500 0.045 0.000 2.127 105 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 105 R C 2.156 178.481 176.300 0.043 0.000 1.134 105 R CA 1.391 57.515 56.100 0.040 0.000 0.975 105 R CB -0.484 29.840 30.300 0.040 0.000 0.865 105 R HN 0.385 nan 8.270 nan 0.000 0.447 106 A N -0.258 122.594 122.820 0.053 0.000 2.168 106 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 106 A C 1.501 179.116 177.584 0.051 0.000 1.152 106 A CA 1.376 53.447 52.037 0.056 0.000 0.716 106 A CB 0.059 19.103 19.000 0.074 0.000 0.794 106 A HN 0.502 nan 8.150 nan 0.000 0.465 107 G N -3.013 105.815 108.800 0.048 0.000 2.613 107 G HA2 0.283 4.243 3.960 -0.000 0.000 0.199 107 G HA3 0.283 4.243 3.960 -0.000 0.000 0.199 107 G C 0.327 175.253 174.900 0.044 0.000 0.991 107 G CA 0.021 45.147 45.100 0.043 0.000 0.756 107 G HN 1.257 nan 8.290 nan 0.000 0.515 108 A N 0.114 122.964 122.820 0.050 0.000 2.351 108 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 108 A C 0.855 178.458 177.584 0.032 0.000 1.087 108 A CA 0.756 52.821 52.037 0.047 0.000 0.798 108 A CB 0.258 19.293 19.000 0.058 0.000 1.033 108 A HN 0.381 nan 8.150 nan 0.000 0.488 109 N N -0.393 118.321 118.700 0.024 0.000 2.282 109 N HA 0.287 5.027 4.740 -0.000 0.000 0.185 109 N C -0.124 175.390 175.510 0.007 0.000 1.099 109 N CA 0.240 53.296 53.050 0.010 0.000 0.878 109 N CB 0.447 38.933 38.487 -0.001 0.000 0.993 109 N HN 0.740 nan 8.380 nan 0.000 0.481 110 M N 0.970 120.580 119.600 0.016 0.000 2.471 110 M HA 0.300 4.780 4.480 -0.000 0.000 0.284 110 M C -2.023 174.290 176.300 0.021 0.000 1.203 110 M CA -0.876 54.431 55.300 0.012 0.000 0.915 110 M CB 1.860 34.462 32.600 0.004 0.000 1.734 110 M HN -0.164 nan 8.290 nan 0.000 0.485 111 V N 0.906 120.827 119.914 0.012 0.000 2.547 111 V HA 0.717 4.837 4.120 -0.000 0.000 0.299 111 V C -1.069 175.017 176.094 -0.014 0.000 1.040 111 V CA -0.626 61.680 62.300 0.010 0.000 0.913 111 V CB 1.733 33.560 31.823 0.007 0.000 0.992 111 V HN 0.969 nan 8.190 nan 0.000 0.449 112 K N 4.708 125.105 120.400 -0.003 0.000 2.206 112 K HA 0.778 5.098 4.320 -0.000 0.000 0.264 112 K C -0.823 175.728 176.600 -0.080 0.000 0.967 112 K CA -0.786 55.496 56.287 -0.008 0.000 0.844 112 K CB 1.488 34.023 32.500 0.058 0.000 1.099 112 K HN 0.960 nan 8.250 nan 0.000 0.441 113 I N -0.064 120.403 120.570 -0.172 0.000 2.647 113 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 113 I C -0.951 175.053 176.117 -0.188 0.000 1.078 113 I CA -0.950 60.087 61.300 -0.438 0.000 1.048 113 I CB 2.266 39.728 38.000 -0.896 0.000 1.239 113 I HN 0.514 nan 8.210 nan 0.000 0.421 114 E N 3.672 123.839 120.200 -0.055 0.000 2.200 114 E HA 0.680 5.030 4.350 -0.000 0.000 0.283 114 E C -0.019 176.673 176.600 0.152 0.000 1.015 114 E CA -0.533 55.900 56.400 0.054 0.000 0.819 114 E CB 1.721 31.458 29.700 0.062 0.000 1.081 114 E HN 1.044 nan 8.360 nan 0.000 0.397 115 G N 1.301 110.154 108.800 0.087 0.000 2.347 115 G HA2 0.251 4.211 3.960 -0.000 0.000 0.321 115 G HA3 0.251 4.211 3.960 -0.000 0.000 0.321 115 G C -0.212 174.676 174.900 -0.020 0.000 1.412 115 G CA -0.565 44.618 45.100 0.139 0.000 0.990 115 G HN 0.607 nan 8.290 nan 0.000 0.637 116 G N -0.801 108.038 108.800 0.066 0.000 3.182 116 G HA2 0.487 4.447 3.960 -0.000 0.000 0.167 116 G HA3 0.487 4.447 3.960 -0.000 0.000 0.167 116 G C 1.029 175.906 174.900 -0.038 0.000 1.537 116 G CA 1.067 46.189 45.100 0.036 0.000 1.046 116 G HN 0.979 nan 8.290 nan 0.000 0.580 117 E N 0.089 120.328 120.200 0.065 0.000 2.130 117 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 117 E C 2.140 178.790 176.600 0.083 0.000 0.998 117 E CA 2.161 58.598 56.400 0.061 0.000 0.806 117 E CB -0.293 29.465 29.700 0.098 0.000 0.738 117 E HN 0.611 nan 8.360 nan 0.000 0.459 118 W N 0.110 121.433 121.300 0.038 0.000 2.387 118 W HA -0.118 4.542 4.660 -0.000 0.000 0.272 118 W C 0.847 177.392 176.519 0.043 0.000 1.224 118 W CA 0.434 57.801 57.345 0.036 0.000 1.210 118 W CB -0.653 28.827 29.460 0.033 0.000 1.125 118 W HN 0.074 nan 8.180 nan 0.000 0.572 119 L N 0.884 121.771 121.223 -0.560 0.000 2.558 119 L HA -0.062 4.278 4.340 -0.000 0.000 0.225 119 L C 2.494 179.216 176.870 -0.247 0.000 1.128 119 L CA -0.211 54.258 54.840 -0.619 0.000 0.868 119 L CB -0.279 41.323 42.059 -0.761 0.000 1.006 119 L HN -0.230 nan 8.230 nan 0.000 0.454 120 V N 0.555 120.392 119.914 -0.127 0.000 2.287 120 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 120 V C 2.507 178.586 176.094 -0.026 0.000 1.053 120 V CA 2.353 64.618 62.300 -0.058 0.000 1.027 120 V CB -0.303 31.510 31.823 -0.017 0.000 0.646 120 V HN 0.578 nan 8.190 nan 0.000 0.447 121 E N -0.337 119.863 120.200 -0.000 0.000 2.077 121 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 121 E C 2.177 178.801 176.600 0.040 0.000 0.989 121 E CA 1.859 58.278 56.400 0.031 0.000 0.800 121 E CB -0.197 29.534 29.700 0.052 0.000 0.746 121 E HN 0.616 nan 8.360 nan 0.000 0.452 122 T N 0.448 115.001 114.554 -0.002 0.000 2.720 122 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 122 T C 1.898 176.619 174.700 0.036 0.000 1.037 122 T CA 1.459 63.560 62.100 0.002 0.000 1.144 122 T CB -0.200 68.619 68.868 -0.082 0.000 0.864 122 T HN 0.045 nan 8.240 nan 0.000 0.444 123 V N 1.478 121.375 119.914 -0.028 0.000 2.307 123 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 123 V C 2.752 178.854 176.094 0.015 0.000 1.045 123 V CA 1.505 63.791 62.300 -0.024 0.000 1.024 123 V CB -0.660 31.125 31.823 -0.063 0.000 0.651 123 V HN 0.406 nan 8.190 nan 0.000 0.449 124 Q N -0.272 119.539 119.800 0.019 0.000 2.077 124 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 124 Q C 2.219 178.246 176.000 0.044 0.000 0.989 124 Q CA 2.306 58.124 55.803 0.025 0.000 0.853 124 Q CB -0.216 28.538 28.738 0.026 0.000 0.907 124 Q HN 0.607 nan 8.270 nan 0.000 0.418 125 M N -0.199 119.463 119.600 0.103 0.000 2.200 125 M HA -0.143 4.337 4.480 -0.000 0.000 0.265 125 M C 2.342 178.685 176.300 0.072 0.000 1.066 125 M CA 0.906 56.284 55.300 0.129 0.000 1.127 125 M CB -0.187 32.627 32.600 0.357 0.000 1.379 125 M HN 0.160 nan 8.290 nan 0.000 0.420 126 L N 0.002 121.336 121.223 0.184 0.000 2.012 126 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 126 L C 2.868 179.743 176.870 0.008 0.000 1.073 126 L CA 1.984 56.896 54.840 0.120 0.000 0.748 126 L CB -1.014 41.128 42.059 0.138 0.000 0.891 126 L HN 0.474 nan 8.230 nan 0.000 0.431 127 T N -3.402 111.156 114.554 0.006 0.000 2.746 127 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 127 T C 1.579 176.258 174.700 -0.035 0.000 1.039 127 T CA 1.327 63.418 62.100 -0.015 0.000 1.142 127 T CB -0.441 68.421 68.868 -0.011 0.000 0.866 127 T HN 0.366 nan 8.240 nan 0.000 0.444 128 E N 1.164 121.338 120.200 -0.044 0.000 2.171 128 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 128 E C 2.079 178.621 176.600 -0.096 0.000 0.997 128 E CA 0.885 57.246 56.400 -0.064 0.000 0.810 128 E CB -0.136 29.521 29.700 -0.071 0.000 0.738 128 E HN 0.511 nan 8.360 nan 0.000 0.467 129 R N -0.653 119.766 120.500 -0.135 0.000 2.426 129 R HA 0.255 4.595 4.340 -0.000 0.000 0.263 129 R C 0.429 176.670 176.300 -0.098 0.000 0.961 129 R CA 0.504 56.501 56.100 -0.173 0.000 1.086 129 R CB 0.680 30.770 30.300 -0.350 0.000 1.186 129 R HN 0.122 nan 8.270 nan 0.000 0.537 130 A N -0.633 122.149 122.820 -0.063 0.000 3.168 130 A HA -0.141 4.179 4.320 -0.000 0.000 0.249 130 A C 0.113 177.683 177.584 -0.022 0.000 1.280 130 A CA 0.603 52.617 52.037 -0.038 0.000 1.128 130 A CB -1.832 17.146 19.000 -0.036 0.000 1.160 130 A HN 0.094 nan 8.150 nan 0.000 0.900 131 V N 1.701 121.606 119.914 -0.016 0.000 2.311 131 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 131 V C -2.097 173.996 176.094 -0.001 0.000 1.022 131 V CA -1.347 60.955 62.300 0.003 0.000 0.830 131 V CB 1.242 33.082 31.823 0.029 0.000 1.012 131 V HN 0.333 nan 8.190 nan 0.000 0.452 132 P HA 0.319 nan 4.420 nan 0.000 0.274 132 P C -0.814 176.480 177.300 -0.011 0.000 1.231 132 P CA -0.151 62.942 63.100 -0.011 0.000 0.790 132 P CB 1.033 32.725 31.700 -0.014 0.000 0.951 133 V N 2.139 122.042 119.914 -0.018 0.000 2.588 133 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 133 V C -0.288 175.791 176.094 -0.026 0.000 1.042 133 V CA -0.545 61.737 62.300 -0.029 0.000 0.877 133 V CB 2.156 33.952 31.823 -0.044 0.000 0.996 133 V HN 0.703 nan 8.190 nan 0.000 0.425 134 C N 4.772 124.058 119.300 -0.023 0.000 2.273 134 C HA 0.788 5.248 4.460 -0.000 0.000 0.328 134 C C 1.142 176.122 174.990 -0.017 0.000 1.275 134 C CA -0.181 58.830 59.018 -0.012 0.000 1.704 134 C CB -0.447 27.294 27.740 0.002 0.000 2.326 134 C HN 1.105 nan 8.230 nan 0.000 0.517 135 G N 3.414 112.208 108.800 -0.011 0.000 2.651 135 G HA2 0.369 4.329 3.960 -0.000 0.000 0.260 135 G HA3 0.369 4.329 3.960 -0.000 0.000 0.260 135 G C -0.953 173.998 174.900 0.085 0.000 1.216 135 G CA 0.017 45.121 45.100 0.005 0.000 0.913 135 G HN 1.005 nan 8.290 nan 0.000 0.535 136 H N -0.532 118.527 119.070 -0.019 0.000 3.240 136 H HA 0.452 5.008 4.556 -0.000 0.000 0.329 136 H C -1.159 174.193 175.328 0.041 0.000 1.024 136 H CA -0.732 55.326 56.048 0.017 0.000 1.487 136 H CB 0.886 30.668 29.762 0.033 0.000 1.909 136 H HN 0.353 nan 8.280 nan 0.000 0.465 137 L N 4.321 125.742 121.223 0.330 0.000 2.350 137 L HA 0.667 5.006 4.340 -0.000 0.000 0.260 137 L C 0.753 177.732 176.870 0.183 0.000 1.015 137 L CA -0.019 54.932 54.840 0.185 0.000 0.821 137 L CB 2.143 44.263 42.059 0.102 0.000 1.370 137 L HN 0.984 nan 8.230 nan 0.000 0.416 138 G N 0.784 109.646 108.800 0.103 0.000 2.601 138 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 138 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 138 G C -0.849 174.060 174.900 0.015 0.000 1.171 138 G CA -0.297 44.823 45.100 0.032 0.000 1.009 138 G HN 0.593 nan 8.290 nan 0.000 0.589 139 L N 2.771 123.993 121.223 -0.001 0.000 2.485 139 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 139 L C 0.916 177.905 176.870 0.198 0.000 1.124 139 L CA 0.440 55.309 54.840 0.049 0.000 0.888 139 L CB 0.048 42.130 42.059 0.039 0.000 1.217 139 L HN 0.847 nan 8.230 nan 0.000 0.464 140 T N 2.179 116.898 114.554 0.274 0.000 2.853 140 T HA 0.347 4.697 4.350 -0.000 0.000 0.317 140 T C -1.881 172.910 174.700 0.152 0.000 1.059 140 T CA -1.909 60.204 62.100 0.021 0.000 0.954 140 T CB 1.171 70.045 68.868 0.009 0.000 0.994 140 T HN 0.378 nan 8.240 nan 0.000 0.479 141 P HA -0.116 nan 4.420 nan 0.000 0.219 141 P C 1.582 178.937 177.300 0.092 0.000 1.146 141 P CA 0.929 64.180 63.100 0.252 0.000 0.808 141 P CB 0.093 32.025 31.700 0.388 0.000 0.779 142 Q N -0.860 118.977 119.800 0.062 0.000 2.197 142 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 142 Q C 1.362 177.284 176.000 -0.129 0.000 0.984 142 Q CA 1.342 57.152 55.803 0.012 0.000 0.869 142 Q CB -0.518 28.310 28.738 0.150 0.000 0.906 142 Q HN 0.216 nan 8.270 nan 0.000 0.426 143 S N 0.040 115.608 115.700 -0.221 0.000 2.660 143 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 143 S C 1.419 175.615 174.600 -0.674 0.000 0.948 143 S CA -0.170 57.723 58.200 -0.511 0.000 0.948 143 S CB 0.415 63.131 63.200 -0.808 0.000 0.779 143 S HN 0.244 nan 8.310 nan 0.000 0.487 144 V N 2.943 122.617 119.914 -0.400 0.000 2.380 144 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 144 V C 1.760 177.663 176.094 -0.318 0.000 1.063 144 V CA 1.922 63.991 62.300 -0.385 0.000 1.055 144 V CB -0.411 31.117 31.823 -0.492 0.000 0.657 144 V HN 0.565 nan 8.190 nan 0.000 0.455 145 N N -0.040 118.479 118.700 -0.302 0.000 2.270 145 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 145 N C 1.790 177.176 175.510 -0.207 0.000 1.016 145 N CA 1.685 54.601 53.050 -0.223 0.000 0.870 145 N CB -0.131 38.230 38.487 -0.210 0.000 0.979 145 N HN 0.433 nan 8.380 nan 0.000 0.431 146 I N 0.743 121.128 120.570 -0.310 0.000 2.179 146 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 146 I C 1.711 177.757 176.117 -0.118 0.000 1.088 146 I CA 1.225 62.360 61.300 -0.274 0.000 1.357 146 I CB -0.880 36.862 38.000 -0.431 0.000 1.051 146 I HN -0.039 nan 8.210 nan 0.000 0.409 147 F N 1.010 120.897 119.950 -0.104 0.000 2.456 147 F HA 0.167 4.695 4.527 0.000 0.000 0.298 147 F C 2.039 177.777 175.800 -0.104 0.000 1.104 147 F CA 0.589 58.529 58.000 -0.099 0.000 1.435 147 F CB -1.273 37.656 39.000 -0.119 0.000 1.078 147 F HN 0.301 nan 8.300 nan 0.000 0.546 148 G N -0.252 108.566 108.800 0.031 0.000 2.143 148 G HA2 0.131 4.091 3.960 -0.000 0.000 0.248 148 G HA3 0.131 4.091 3.960 -0.000 0.000 0.248 148 G C 0.527 175.408 174.900 -0.031 0.000 0.991 148 G CA 0.205 45.295 45.100 -0.016 0.000 0.689 148 G HN 1.074 nan 8.290 nan 0.000 0.522 149 G N -2.168 106.586 108.800 -0.076 0.000 2.359 149 G HA2 0.466 4.426 3.960 -0.000 0.000 0.293 149 G HA3 0.466 4.426 3.960 -0.000 0.000 0.293 149 G C -0.901 173.873 174.900 -0.210 0.000 1.300 149 G CA -0.421 44.597 45.100 -0.135 0.000 0.888 149 G HN 0.807 nan 8.290 nan 0.000 0.541 150 Y N 1.528 121.880 120.300 0.088 0.000 2.595 150 Y HA 0.558 5.108 4.550 -0.000 0.000 0.347 150 Y C 0.873 176.780 175.900 0.011 0.000 1.025 150 Y CA -0.030 58.119 58.100 0.083 0.000 1.295 150 Y CB 0.839 39.359 38.460 0.101 0.000 1.147 150 Y HN 0.255 nan 8.280 nan 0.000 0.515 151 K N 1.223 121.632 120.400 0.015 0.000 2.385 151 K HA 0.576 4.896 4.320 -0.000 0.000 0.248 151 K C -0.986 175.480 176.600 -0.224 0.000 0.955 151 K CA -1.126 55.100 56.287 -0.101 0.000 0.816 151 K CB 2.468 34.898 32.500 -0.117 0.000 1.250 151 K HN 0.139 nan 8.250 nan 0.000 0.434 152 V N 3.391 123.132 119.914 -0.288 0.000 2.585 152 V HA 0.006 4.126 4.120 -0.000 0.000 0.296 152 V C 0.007 175.929 176.094 -0.286 0.000 1.035 152 V CA 0.068 62.141 62.300 -0.378 0.000 1.084 152 V CB 0.745 32.279 31.823 -0.482 0.000 0.953 152 V HN 0.594 nan 8.190 nan 0.000 0.483 153 Q N 2.441 122.083 119.800 -0.263 0.000 2.297 153 Q HA 0.601 4.941 4.340 -0.000 0.000 0.268 153 Q C 0.990 176.907 176.000 -0.137 0.000 1.045 153 Q CA 0.066 55.731 55.803 -0.230 0.000 0.861 153 Q CB 1.776 30.350 28.738 -0.273 0.000 1.344 153 Q HN 1.020 nan 8.270 nan 0.000 0.452 154 G N 0.986 109.726 108.800 -0.100 0.000 2.176 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 154 G C 0.087 174.964 174.900 -0.037 0.000 0.986 154 G CA -0.163 44.904 45.100 -0.054 0.000 0.643 154 G HN 0.407 nan 8.290 nan 0.000 0.522 155 R N 0.678 121.151 120.500 -0.046 0.000 2.543 155 R HA 0.481 4.821 4.340 -0.000 0.000 0.277 155 R C 0.973 177.265 176.300 -0.014 0.000 1.074 155 R CA 0.779 56.865 56.100 -0.022 0.000 1.076 155 R CB 0.561 30.846 30.300 -0.025 0.000 0.993 155 R HN 1.573 nan 8.270 nan 0.000 0.459 156 G N 2.371 111.171 108.800 -0.001 0.000 2.716 156 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 156 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 156 G C -0.094 174.807 174.900 0.002 0.000 1.337 156 G CA -0.505 44.596 45.100 0.001 0.000 0.829 156 G HN 0.648 nan 8.290 nan 0.000 0.599 157 D N 0.067 120.470 120.400 0.005 0.000 2.178 157 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 157 D C 2.031 178.335 176.300 0.007 0.000 0.980 157 D CA 1.579 55.583 54.000 0.007 0.000 0.842 157 D CB 0.059 40.863 40.800 0.008 0.000 0.948 157 D HN 0.761 nan 8.370 nan 0.000 0.472 158 E N 0.569 120.773 120.200 0.006 0.000 2.028 158 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 158 E C 2.018 178.623 176.600 0.009 0.000 0.984 158 E CA 0.997 57.402 56.400 0.008 0.000 0.800 158 E CB 0.004 29.709 29.700 0.008 0.000 0.758 158 E HN 0.121 nan 8.360 nan 0.000 0.448 159 A N 0.818 123.640 122.820 0.003 0.000 1.902 159 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 159 A C 2.438 180.022 177.584 -0.000 0.000 1.181 159 A CA 1.695 53.731 52.037 -0.001 0.000 0.623 159 A CB -1.283 17.706 19.000 -0.018 0.000 0.818 159 A HN 0.467 nan 8.150 nan 0.000 0.443 160 G N -0.207 108.592 108.800 -0.001 0.000 2.418 160 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 160 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 160 G C 1.136 176.041 174.900 0.008 0.000 1.158 160 G CA 1.239 46.340 45.100 0.002 0.000 0.771 160 G HN 0.449 nan 8.290 nan 0.000 0.545 161 D N -0.153 120.253 120.400 0.011 0.000 2.144 161 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 161 D C 2.463 178.773 176.300 0.018 0.000 0.984 161 D CA 1.125 55.133 54.000 0.013 0.000 0.834 161 D CB -0.231 40.577 40.800 0.013 0.000 0.955 161 D HN 0.320 nan 8.370 nan 0.000 0.465 162 Q N 0.419 120.232 119.800 0.021 0.000 2.084 162 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 162 Q C 2.156 178.176 176.000 0.033 0.000 0.978 162 Q CA 0.956 56.777 55.803 0.030 0.000 0.844 162 Q CB -0.341 28.418 28.738 0.035 0.000 0.898 162 Q HN 0.277 nan 8.270 nan 0.000 0.426 163 L N -0.280 120.959 121.223 0.027 0.000 2.056 163 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 163 L C 2.243 179.127 176.870 0.023 0.000 1.078 163 L CA 0.913 55.770 54.840 0.028 0.000 0.749 163 L CB -0.647 41.422 42.059 0.018 0.000 0.901 163 L HN 0.351 nan 8.230 nan 0.000 0.433 164 L N -0.429 120.804 121.223 0.018 0.000 2.017 164 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 164 L C 2.753 179.634 176.870 0.017 0.000 1.073 164 L CA 2.101 56.950 54.840 0.015 0.000 0.745 164 L CB -0.807 41.259 42.059 0.012 0.000 0.894 164 L HN 0.130 nan 8.230 nan 0.000 0.432 165 S N -0.743 114.969 115.700 0.020 0.000 2.365 165 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 165 S C 1.755 176.369 174.600 0.023 0.000 1.039 165 S CA 1.802 60.015 58.200 0.022 0.000 1.033 165 S CB -0.522 62.694 63.200 0.026 0.000 0.887 165 S HN 0.642 nan 8.310 nan 0.000 0.447 166 D N 1.020 121.438 120.400 0.029 0.000 2.144 166 D HA 0.039 4.679 4.640 -0.000 0.000 0.200 166 D C 2.231 178.541 176.300 0.017 0.000 0.978 166 D CA 1.246 55.263 54.000 0.029 0.000 0.833 166 D CB -0.675 40.152 40.800 0.045 0.000 0.961 166 D HN 0.485 nan 8.370 nan 0.000 0.470 167 A N 0.557 123.388 122.820 0.018 0.000 1.877 167 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 167 A C 2.366 179.954 177.584 0.007 0.000 1.186 167 A CA 0.933 52.977 52.037 0.013 0.000 0.620 167 A CB -0.791 18.218 19.000 0.014 0.000 0.822 167 A HN 0.212 nan 8.150 nan 0.000 0.443 168 L N -0.896 120.333 121.223 0.009 0.000 2.093 168 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 168 L C 3.061 179.934 176.870 0.004 0.000 1.085 168 L CA 0.890 55.734 54.840 0.007 0.000 0.755 168 L CB -0.433 41.632 42.059 0.009 0.000 0.904 168 L HN 0.448 nan 8.230 nan 0.000 0.435 169 A N 0.077 122.901 122.820 0.005 0.000 1.898 169 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 169 A C 2.220 179.799 177.584 -0.010 0.000 1.181 169 A CA 1.304 53.342 52.037 0.002 0.000 0.620 169 A CB -0.609 18.395 19.000 0.007 0.000 0.819 169 A HN 0.345 nan 8.150 nan 0.000 0.442 170 L N -0.845 120.369 121.223 -0.016 0.000 2.056 170 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 170 L C 2.652 179.510 176.870 -0.020 0.000 1.078 170 L CA 1.743 56.566 54.840 -0.029 0.000 0.749 170 L CB -0.506 41.533 42.059 -0.033 0.000 0.901 170 L HN 0.596 nan 8.230 nan 0.000 0.433 171 E N 0.599 120.793 120.200 -0.010 0.000 2.058 171 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 171 E C 2.198 178.794 176.600 -0.006 0.000 0.997 171 E CA 1.341 57.737 56.400 -0.006 0.000 0.801 171 E CB -0.011 29.689 29.700 -0.000 0.000 0.746 171 E HN 0.455 nan 8.360 nan 0.000 0.450 172 A N 0.887 123.704 122.820 -0.004 0.000 1.969 172 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 172 A C 2.288 179.869 177.584 -0.004 0.000 1.169 172 A CA 1.454 53.490 52.037 -0.002 0.000 0.635 172 A CB -0.505 18.496 19.000 0.001 0.000 0.810 172 A HN 0.398 nan 8.150 nan 0.000 0.445 173 A N -1.942 120.872 122.820 -0.009 0.000 2.119 173 A HA 0.362 4.682 4.320 -0.000 0.000 0.217 173 A C 1.817 179.395 177.584 -0.011 0.000 1.153 173 A CA 1.599 53.630 52.037 -0.011 0.000 0.692 173 A CB -0.625 18.362 19.000 -0.021 0.000 0.799 173 A HN 1.771 nan 8.150 nan 0.000 0.458 174 G N -2.747 106.046 108.800 -0.013 0.000 2.205 174 G HA2 0.215 4.175 3.960 -0.000 0.000 0.180 174 G HA3 0.215 4.175 3.960 -0.000 0.000 0.180 174 G C 0.368 175.258 174.900 -0.016 0.000 1.004 174 G CA 0.024 45.116 45.100 -0.013 0.000 0.670 174 G HN 1.468 nan 8.290 nan 0.000 0.496 175 A N 0.149 122.957 122.820 -0.020 0.000 2.546 175 A HA 0.548 4.868 4.320 -0.000 0.000 0.243 175 A C 1.074 178.649 177.584 -0.013 0.000 1.063 175 A CA 1.320 53.345 52.037 -0.021 0.000 0.757 175 A CB 0.239 19.224 19.000 -0.025 0.000 0.991 175 A HN 0.505 nan 8.150 nan 0.000 0.503 176 Q N 0.995 120.787 119.800 -0.013 0.000 2.319 176 Q HA 0.407 4.747 4.340 -0.000 0.000 0.209 176 Q C -0.380 175.620 176.000 -0.001 0.000 0.884 176 Q CA 0.368 56.164 55.803 -0.011 0.000 0.938 176 Q CB 0.339 29.066 28.738 -0.020 0.000 1.098 176 Q HN 0.746 nan 8.270 nan 0.000 0.517 177 L N 0.251 121.477 121.223 0.005 0.000 2.479 177 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 177 L C -1.766 175.113 176.870 0.016 0.000 1.026 177 L CA -1.187 53.667 54.840 0.023 0.000 0.842 177 L CB 2.309 44.387 42.059 0.032 0.000 1.444 177 L HN -0.063 nan 8.230 nan 0.000 0.409 178 L N 1.296 122.532 121.223 0.021 0.000 2.464 178 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 178 L C -1.316 175.544 176.870 -0.017 0.000 0.965 178 L CA -0.322 54.521 54.840 0.006 0.000 0.833 178 L CB 2.151 44.216 42.059 0.009 0.000 1.296 178 L HN 0.204 nan 8.230 nan 0.000 0.405 179 V N 5.885 125.766 119.914 -0.057 0.000 2.439 179 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 179 V C -0.107 175.927 176.094 -0.100 0.000 1.039 179 V CA -0.446 61.763 62.300 -0.151 0.000 0.913 179 V CB 1.521 33.121 31.823 -0.372 0.000 0.983 179 V HN 0.606 nan 8.190 nan 0.000 0.460 180 L N 4.665 125.836 121.223 -0.086 0.000 2.333 180 L HA 0.598 4.938 4.340 -0.000 0.000 0.280 180 L C -0.192 176.638 176.870 -0.066 0.000 1.004 180 L CA -0.290 54.530 54.840 -0.033 0.000 0.820 180 L CB 1.891 43.930 42.059 -0.033 0.000 1.247 180 L HN 0.692 nan 8.230 nan 0.000 0.416 181 E N 2.793 122.989 120.200 -0.006 0.000 2.191 181 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 181 E C -0.769 175.795 176.600 -0.060 0.000 0.881 181 E CA -0.504 55.870 56.400 -0.043 0.000 0.757 181 E CB 1.340 31.105 29.700 0.107 0.000 1.147 181 E HN 0.777 nan 8.360 nan 0.000 0.414 182 C N 3.496 122.728 119.300 -0.112 0.000 3.873 182 C HA -0.116 4.343 4.460 -0.000 0.000 0.302 182 C C 0.247 175.148 174.990 -0.148 0.000 1.266 182 C CA 0.588 59.528 59.018 -0.130 0.000 2.185 182 C CB -3.288 24.321 27.740 -0.219 0.000 1.380 182 C HN 0.513 nan 8.230 nan 0.000 0.623 183 V N -2.324 117.566 119.914 -0.040 0.000 3.074 183 V HA 0.937 5.057 4.120 -0.000 0.000 0.314 183 V C -2.537 173.569 176.094 0.019 0.000 1.117 183 V CA -2.630 59.645 62.300 -0.042 0.000 1.014 183 V CB 1.792 33.595 31.823 -0.034 0.000 1.057 183 V HN 0.054 nan 8.190 nan 0.000 0.438 184 P HA 0.159 nan 4.420 nan 0.000 0.266 184 P C 1.053 178.323 177.300 -0.050 0.000 1.195 184 P CA 0.118 63.213 63.100 -0.007 0.000 0.768 184 P CB 0.733 32.443 31.700 0.016 0.000 0.838 185 V N 2.506 122.331 119.914 -0.148 0.000 2.392 185 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 185 V C 2.002 178.072 176.094 -0.040 0.000 1.059 185 V CA 1.962 64.191 62.300 -0.119 0.000 1.051 185 V CB -1.128 30.586 31.823 -0.181 0.000 0.658 185 V HN 0.537 nan 8.190 nan 0.000 0.455 186 E N 0.121 120.320 120.200 -0.001 0.000 2.058 186 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 186 E C 1.949 178.555 176.600 0.010 0.000 0.997 186 E CA 1.359 57.776 56.400 0.028 0.000 0.801 186 E CB -0.523 29.213 29.700 0.060 0.000 0.746 186 E HN 0.460 nan 8.360 nan 0.000 0.450 187 L N 0.290 121.515 121.223 0.004 0.000 2.056 187 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 187 L C 2.042 178.907 176.870 -0.008 0.000 1.078 187 L CA 1.985 56.825 54.840 -0.000 0.000 0.749 187 L CB -0.886 41.171 42.059 -0.003 0.000 0.901 187 L HN 0.116 nan 8.230 nan 0.000 0.433 188 A N -0.628 122.181 122.820 -0.018 0.000 1.978 188 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 188 A C 2.462 180.033 177.584 -0.022 0.000 1.170 188 A CA 2.096 54.117 52.037 -0.026 0.000 0.636 188 A CB -0.622 18.352 19.000 -0.042 0.000 0.810 188 A HN 0.522 nan 8.150 nan 0.000 0.448 189 K N -0.574 119.815 120.400 -0.017 0.000 2.057 189 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 189 K C 2.312 178.909 176.600 -0.005 0.000 1.050 189 K CA 1.193 57.472 56.287 -0.012 0.000 0.935 189 K CB -0.153 32.345 32.500 -0.005 0.000 0.715 189 K HN 0.452 nan 8.250 nan 0.000 0.439 190 R N 0.361 120.860 120.500 -0.001 0.000 2.081 190 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 190 R C 2.353 178.654 176.300 0.002 0.000 1.131 190 R CA 1.737 57.839 56.100 0.003 0.000 0.960 190 R CB -0.342 29.962 30.300 0.005 0.000 0.856 190 R HN 0.246 nan 8.270 nan 0.000 0.436 191 I N -0.041 120.529 120.570 -0.000 0.000 2.202 191 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 191 I C 2.105 178.223 176.117 0.000 0.000 1.091 191 I CA 1.319 62.620 61.300 0.001 0.000 1.368 191 I CB -0.422 37.578 38.000 0.000 0.000 1.058 191 I HN 0.175 nan 8.210 nan 0.000 0.410 192 T N 0.293 114.843 114.554 -0.005 0.000 2.720 192 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 192 T C 1.726 176.427 174.700 0.003 0.000 1.037 192 T CA 1.507 63.604 62.100 -0.005 0.000 1.144 192 T CB -0.277 68.581 68.868 -0.017 0.000 0.864 192 T HN 0.415 nan 8.240 nan 0.000 0.444 193 E N 0.745 120.946 120.200 0.002 0.000 2.208 193 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 193 E C 2.426 179.030 176.600 0.007 0.000 0.988 193 E CA 0.755 57.158 56.400 0.005 0.000 0.828 193 E CB -0.121 29.581 29.700 0.004 0.000 0.763 193 E HN 0.474 nan 8.360 nan 0.000 0.478 194 A N 0.595 123.419 122.820 0.007 0.000 1.970 194 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 194 A C 0.911 178.500 177.584 0.008 0.000 1.170 194 A CA 0.481 52.523 52.037 0.007 0.000 0.645 194 A CB 0.080 19.085 19.000 0.007 0.000 0.816 194 A HN 0.036 nan 8.150 nan 0.000 0.447 195 L N -1.248 119.981 121.223 0.010 0.000 2.307 195 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 195 L C 1.385 178.264 176.870 0.015 0.000 1.051 195 L CA 0.465 55.312 54.840 0.011 0.000 0.804 195 L CB 1.404 43.470 42.059 0.012 0.000 1.197 195 L HN 0.185 nan 8.230 nan 0.000 0.431 196 A N 4.365 127.193 122.820 0.013 0.000 1.970 196 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 196 A C 0.967 178.563 177.584 0.020 0.000 1.170 196 A CA 0.414 52.460 52.037 0.015 0.000 0.645 196 A CB -0.710 18.296 19.000 0.009 0.000 0.816 196 A HN 0.686 nan 8.150 nan 0.000 0.447 197 I N -1.876 118.705 120.570 0.019 0.000 2.779 197 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 197 I C -2.773 173.372 176.117 0.047 0.000 1.134 197 I CA -2.150 59.165 61.300 0.025 0.000 1.398 197 I CB 0.223 38.232 38.000 0.016 0.000 1.404 197 I HN -0.100 nan 8.210 nan 0.000 0.587 198 P HA 0.151 nan 4.420 nan 0.000 0.271 198 P C -0.844 176.518 177.300 0.104 0.000 1.216 198 P CA -0.129 63.053 63.100 0.137 0.000 0.771 198 P CB 0.945 32.794 31.700 0.249 0.000 0.864 199 V N 5.457 125.410 119.914 0.065 0.000 2.384 199 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 199 V C 0.320 176.392 176.094 -0.037 0.000 1.020 199 V CA -0.428 61.879 62.300 0.012 0.000 0.850 199 V CB 1.196 33.014 31.823 -0.009 0.000 0.987 199 V HN 0.404 nan 8.190 nan 0.000 0.436 200 I N 4.018 124.563 120.570 -0.042 0.000 2.354 200 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 200 I C 0.817 176.867 176.117 -0.112 0.000 0.989 200 I CA -0.117 61.123 61.300 -0.099 0.000 1.188 200 I CB 1.745 39.730 38.000 -0.024 0.000 1.342 200 I HN 0.713 nan 8.210 nan 0.000 0.457 201 G N 6.551 115.270 108.800 -0.135 0.000 2.417 201 G HA2 0.746 4.706 3.960 -0.000 0.000 0.334 201 G HA3 0.746 4.706 3.960 -0.000 0.000 0.334 201 G C -1.179 173.643 174.900 -0.129 0.000 1.150 201 G CA -0.496 44.528 45.100 -0.128 0.000 0.923 201 G HN 0.612 nan 8.290 nan 0.000 0.485 202 I N 0.665 121.132 120.570 -0.170 0.000 2.571 202 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 202 I C 0.711 176.574 176.117 -0.423 0.000 1.134 202 I CA 0.046 61.195 61.300 -0.253 0.000 1.052 202 I CB 1.308 39.160 38.000 -0.246 0.000 1.237 202 I HN 1.128 nan 8.210 nan 0.000 0.435 203 G N 4.970 113.546 108.800 -0.372 0.000 2.249 203 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 203 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 203 G C 0.477 175.409 174.900 0.054 0.000 1.036 203 G CA 0.558 45.606 45.100 -0.086 0.000 0.824 203 G HN 1.261 nan 8.290 nan 0.000 0.504 204 A N -0.788 121.998 122.820 -0.057 0.000 2.508 204 A HA 0.730 5.050 4.320 -0.000 0.000 0.257 204 A C 1.903 179.434 177.584 -0.088 0.000 1.226 204 A CA 1.315 53.322 52.037 -0.050 0.000 0.947 204 A CB 0.000 18.956 19.000 -0.073 0.000 1.079 204 A HN 2.554 nan 8.150 nan 0.000 0.531 205 G N 1.145 109.874 108.800 -0.119 0.000 2.750 205 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 205 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 205 G C 0.118 174.925 174.900 -0.155 0.000 1.367 205 G CA 0.100 45.114 45.100 -0.144 0.000 0.871 205 G HN 1.138 nan 8.290 nan 0.000 0.560 206 N N -0.294 118.325 118.700 -0.135 0.000 2.276 206 N HA 0.149 4.889 4.740 -0.000 0.000 0.212 206 N C 1.750 177.200 175.510 -0.100 0.000 1.127 206 N CA 1.483 54.455 53.050 -0.131 0.000 0.834 206 N CB 0.209 38.631 38.487 -0.109 0.000 1.014 206 N HN 1.479 nan 8.380 nan 0.000 0.491 207 V N -3.171 116.690 119.914 -0.087 0.000 3.506 207 V HA 0.161 4.281 4.120 -0.000 0.000 0.263 207 V C 0.898 176.949 176.094 -0.072 0.000 1.203 207 V CA 0.520 62.781 62.300 -0.065 0.000 1.133 207 V CB -1.343 30.453 31.823 -0.046 0.000 0.802 207 V HN 0.322 nan 8.190 nan 0.000 0.459 208 T N -1.896 112.599 114.554 -0.099 0.000 2.828 208 T HA 0.199 4.549 4.350 -0.000 0.000 0.290 208 T C 0.658 175.269 174.700 -0.147 0.000 1.019 208 T CA 0.213 62.247 62.100 -0.111 0.000 1.031 208 T CB 1.013 69.804 68.868 -0.129 0.000 1.001 208 T HN 0.324 nan 8.240 nan 0.000 0.531 209 D N 0.789 121.102 120.400 -0.144 0.000 2.224 209 D HA 0.138 4.778 4.640 -0.000 0.000 0.205 209 D C 1.080 177.058 176.300 -0.538 0.000 0.965 209 D CA 1.084 54.986 54.000 -0.164 0.000 0.852 209 D CB -0.097 40.716 40.800 0.021 0.000 0.947 209 D HN 0.799 nan 8.370 nan 0.000 0.494 210 G N -0.717 107.660 108.800 -0.706 0.000 2.727 210 G HA2 0.476 4.436 3.960 -0.000 0.000 0.289 210 G HA3 0.476 4.436 3.960 -0.000 0.000 0.289 210 G C -1.416 173.182 174.900 -0.503 0.000 1.418 210 G CA -0.477 43.946 45.100 -1.129 0.000 0.818 210 G HN -0.234 nan 8.290 nan 0.000 0.486 211 Q N -0.690 118.892 119.800 -0.363 0.000 2.397 211 Q HA 0.620 4.960 4.340 -0.000 0.000 0.275 211 Q C -1.341 174.686 176.000 0.045 0.000 1.090 211 Q CA -0.628 55.116 55.803 -0.099 0.000 0.809 211 Q CB 3.084 31.835 28.738 0.022 0.000 1.362 211 Q HN 0.631 nan 8.270 nan 0.000 0.431 212 I N 1.367 121.986 120.570 0.082 0.000 2.689 212 I HA 0.601 4.771 4.170 -0.000 0.000 0.299 212 I C -1.671 174.510 176.117 0.107 0.000 1.059 212 I CA -0.759 60.604 61.300 0.105 0.000 1.055 212 I CB 1.693 39.709 38.000 0.025 0.000 1.243 212 I HN 0.525 nan 8.210 nan 0.000 0.425 213 L N 6.097 127.329 121.223 0.016 0.000 2.469 213 L HA 0.475 4.815 4.340 -0.000 0.000 0.256 213 L C -0.982 175.828 176.870 -0.100 0.000 1.006 213 L CA -1.177 53.643 54.840 -0.033 0.000 0.832 213 L CB 2.127 44.093 42.059 -0.156 0.000 1.421 213 L HN 0.179 nan 8.230 nan 0.000 0.410 214 V N 2.511 122.413 119.914 -0.020 0.000 2.450 214 V HA -0.065 4.055 4.120 -0.000 0.000 0.281 214 V C 1.337 177.335 176.094 -0.160 0.000 1.019 214 V CA 0.094 62.396 62.300 0.003 0.000 1.062 214 V CB 0.906 32.794 31.823 0.109 0.000 0.979 214 V HN 0.913 nan 8.190 nan 0.000 0.477 215 M N 2.856 122.317 119.600 -0.232 0.000 2.195 215 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 215 M C 1.586 177.543 176.300 -0.571 0.000 1.066 215 M CA 2.136 57.114 55.300 -0.536 0.000 1.089 215 M CB -0.833 31.593 32.600 -0.289 0.000 1.377 215 M HN 0.649 nan 8.290 nan 0.000 0.411 216 H N 1.011 119.959 119.070 -0.203 0.000 2.457 216 H HA -0.057 4.499 4.556 0.000 0.000 0.294 216 H C 1.529 176.772 175.328 -0.142 0.000 1.064 216 H CA 1.864 57.837 56.048 -0.125 0.000 1.330 216 H CB -0.229 29.507 29.762 -0.043 0.000 1.395 216 H HN 0.521 nan 8.280 nan 0.000 0.541 217 D N 0.039 120.388 120.400 -0.086 0.000 2.137 217 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 217 D C 2.316 178.481 176.300 -0.224 0.000 0.970 217 D CA 1.076 54.999 54.000 -0.129 0.000 0.837 217 D CB -0.480 40.245 40.800 -0.125 0.000 0.981 217 D HN 0.374 nan 8.370 nan 0.000 0.475 218 A N 0.586 123.158 122.820 -0.415 0.000 1.948 218 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 218 A C 1.239 178.605 177.584 -0.363 0.000 1.177 218 A CA 1.193 52.917 52.037 -0.521 0.000 0.636 218 A CB -0.695 17.736 19.000 -0.948 0.000 0.815 218 A HN 0.195 nan 8.150 nan 0.000 0.449 219 F N -0.908 119.034 119.950 -0.013 0.000 2.647 219 F HA 0.446 4.973 4.527 -0.000 0.000 0.300 219 F C 1.659 177.470 175.800 0.019 0.000 1.106 219 F CA -0.710 57.305 58.000 0.024 0.000 1.313 219 F CB -0.651 38.379 39.000 0.050 0.000 1.007 219 F HN 0.281 nan 8.300 nan 0.000 0.536 220 G N 0.789 109.644 108.800 0.093 0.000 2.187 220 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.261 220 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.261 220 G C 1.213 176.161 174.900 0.079 0.000 1.000 220 G CA 0.848 45.984 45.100 0.059 0.000 0.718 220 G HN 0.481 nan 8.290 nan 0.000 0.519 221 I N 0.312 120.947 120.570 0.109 0.000 2.315 221 I HA -0.027 4.143 4.170 -0.000 0.000 0.248 221 I C 1.853 178.031 176.117 0.102 0.000 1.117 221 I CA 1.247 62.629 61.300 0.136 0.000 1.404 221 I CB -0.256 37.866 38.000 0.203 0.000 1.071 221 I HN 0.186 nan 8.210 nan 0.000 0.419 222 T N 1.635 116.236 114.554 0.077 0.000 2.901 222 T HA 0.282 4.632 4.350 -0.000 0.000 0.301 222 T C 0.451 175.158 174.700 0.012 0.000 1.012 222 T CA -0.176 61.944 62.100 0.034 0.000 1.135 222 T CB 0.780 69.654 68.868 0.009 0.000 0.936 222 T HN 0.388 nan 8.240 nan 0.000 0.539 223 G N 1.284 110.087 108.800 0.004 0.000 2.467 223 G HA2 0.537 4.497 3.960 -0.000 0.000 0.257 223 G HA3 0.537 4.497 3.960 -0.000 0.000 0.257 223 G C 0.528 175.421 174.900 -0.012 0.000 1.227 223 G CA 0.196 45.296 45.100 -0.000 0.000 0.835 223 G HN 1.105 nan 8.290 nan 0.000 0.556 224 G N -0.660 108.133 108.800 -0.012 0.000 2.587 224 G HA2 0.403 4.363 3.960 -0.000 0.000 0.212 224 G HA3 0.403 4.363 3.960 -0.000 0.000 0.212 224 G C -0.075 174.809 174.900 -0.027 0.000 1.327 224 G CA 0.155 45.245 45.100 -0.017 0.000 0.898 224 G HN 2.210 nan 8.290 nan 0.000 0.551 225 H N -0.517 118.533 119.070 -0.033 0.000 2.517 225 H HA 0.756 5.312 4.556 -0.000 0.000 0.317 225 H C 1.026 176.313 175.328 -0.068 0.000 1.080 225 H CA 0.003 56.025 56.048 -0.044 0.000 1.301 225 H CB 0.652 30.393 29.762 -0.035 0.000 1.425 225 H HN 1.254 nan 8.280 nan 0.000 0.471 226 I N 0.916 121.432 120.570 -0.089 0.000 2.823 226 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 226 I C -2.223 173.779 176.117 -0.191 0.000 1.091 226 I CA -2.088 59.128 61.300 -0.140 0.000 1.365 226 I CB 0.337 38.248 38.000 -0.147 0.000 1.427 226 I HN 0.377 nan 8.210 nan 0.000 0.583 227 P HA -0.054 nan 4.420 nan 0.000 0.264 227 P C 0.507 177.571 177.300 -0.395 0.000 1.179 227 P CA -0.059 62.756 63.100 -0.474 0.000 0.763 227 P CB 0.494 31.515 31.700 -1.131 0.000 0.806 228 K N 2.331 122.623 120.400 -0.180 0.000 2.144 228 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 228 K C 1.518 178.095 176.600 -0.038 0.000 1.047 228 K CA 1.906 58.143 56.287 -0.084 0.000 0.927 228 K CB -0.376 32.125 32.500 0.003 0.000 0.716 228 K HN 0.580 nan 8.250 nan 0.000 0.454 229 F N -0.813 119.186 119.950 0.082 0.000 2.780 229 F HA 0.360 4.887 4.527 -0.000 0.000 0.299 229 F C 0.520 176.416 175.800 0.161 0.000 1.146 229 F CA -0.461 57.592 58.000 0.089 0.000 1.428 229 F CB -0.453 38.610 39.000 0.104 0.000 1.115 229 F HN -0.126 nan 8.300 nan 0.000 0.583 230 A N 1.221 124.001 122.820 -0.067 0.000 2.269 230 A HA 0.664 4.984 4.320 -0.000 0.000 0.319 230 A C -0.416 177.131 177.584 -0.062 0.000 1.110 230 A CA -0.763 51.258 52.037 -0.027 0.000 0.847 230 A CB 0.806 19.660 19.000 -0.243 0.000 1.161 230 A HN 0.381 nan 8.150 nan 0.000 0.497 231 K N 0.750 120.991 120.400 -0.265 0.000 2.482 231 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 231 K C -1.243 175.044 176.600 -0.520 0.000 0.936 231 K CA -0.629 55.370 56.287 -0.481 0.000 0.791 231 K CB 1.218 33.123 32.500 -0.991 0.000 1.213 231 K HN 0.657 nan 8.250 nan 0.000 0.428 232 N N 4.548 123.026 118.700 -0.369 0.000 2.415 232 N HA 0.115 4.855 4.740 -0.000 0.000 0.250 232 N C -0.290 175.062 175.510 -0.263 0.000 1.127 232 N CA -0.161 52.753 53.050 -0.226 0.000 0.945 232 N CB -0.014 38.407 38.487 -0.109 0.000 1.196 232 N HN 0.567 nan 8.380 nan 0.000 0.499 233 F N 2.063 121.960 119.950 -0.088 0.000 2.512 233 F HA 0.013 4.540 4.527 -0.000 0.000 0.296 233 F C 1.757 177.602 175.800 0.075 0.000 1.110 233 F CA 0.019 58.008 58.000 -0.018 0.000 1.446 233 F CB 0.083 39.070 39.000 -0.021 0.000 1.092 233 F HN 0.428 nan 8.300 nan 0.000 0.554 234 L N 0.312 121.715 121.223 0.301 0.000 2.005 234 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 234 L C 1.982 178.924 176.870 0.119 0.000 1.072 234 L CA 1.583 56.556 54.840 0.223 0.000 0.744 234 L CB -1.062 41.145 42.059 0.246 0.000 0.895 234 L HN 0.181 nan 8.230 nan 0.000 0.433 235 A N -0.794 122.073 122.820 0.080 0.000 5.236 235 A HA -0.356 3.964 4.320 -0.000 0.000 0.326 235 A C 1.100 178.709 177.584 0.042 0.000 1.825 235 A CA 1.852 53.911 52.037 0.037 0.000 0.710 235 A CB -1.740 17.271 19.000 0.019 0.000 1.383 235 A HN 0.536 nan 8.150 nan 0.000 0.386 236 E N 0.311 120.531 120.200 0.034 0.000 2.789 236 E HA 0.210 4.560 4.350 -0.000 0.000 0.208 236 E C 1.203 177.821 176.600 0.031 0.000 0.988 236 E CA 0.778 57.196 56.400 0.029 0.000 1.092 236 E CB -0.192 29.520 29.700 0.020 0.000 1.066 236 E HN 0.919 nan 8.360 nan 0.000 0.465 237 T N -2.416 112.162 114.554 0.041 0.000 3.023 237 T HA 0.064 4.414 4.350 -0.000 0.000 0.266 237 T C 1.684 176.400 174.700 0.027 0.000 1.093 237 T CA 0.785 62.908 62.100 0.039 0.000 1.129 237 T CB -0.058 68.844 68.868 0.055 0.000 0.899 237 T HN 0.270 nan 8.240 nan 0.000 0.491 238 G N 1.207 110.023 108.800 0.026 0.000 2.166 238 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 238 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 238 G C -0.234 174.665 174.900 -0.001 0.000 0.986 238 G CA 0.282 45.390 45.100 0.014 0.000 0.683 238 G HN 0.770 nan 8.290 nan 0.000 0.527 239 D N -0.688 119.712 120.400 0.000 0.000 2.479 239 D HA 0.425 5.064 4.640 -0.000 0.000 0.246 239 D C 1.463 177.740 176.300 -0.039 0.000 1.336 239 D CA -0.705 53.283 54.000 -0.020 0.000 0.967 239 D CB 0.490 41.288 40.800 -0.005 0.000 1.275 239 D HN 0.040 nan 8.370 nan 0.000 0.577 240 I N 2.426 122.927 120.570 -0.114 0.000 2.252 240 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 240 I C 2.290 178.308 176.117 -0.166 0.000 1.102 240 I CA 0.625 61.768 61.300 -0.261 0.000 1.385 240 I CB 0.067 37.819 38.000 -0.412 0.000 1.064 240 I HN 0.244 nan 8.210 nan 0.000 0.414 241 R N 0.861 121.306 120.500 -0.092 0.000 2.096 241 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 241 R C 2.440 178.749 176.300 0.015 0.000 1.127 241 R CA 1.515 57.601 56.100 -0.022 0.000 0.968 241 R CB -0.431 29.851 30.300 -0.031 0.000 0.861 241 R HN 0.369 nan 8.270 nan 0.000 0.440 242 A N 1.014 123.842 122.820 0.013 0.000 1.968 242 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 242 A C 2.330 179.956 177.584 0.071 0.000 1.169 242 A CA 1.342 53.401 52.037 0.036 0.000 0.638 242 A CB -0.487 18.534 19.000 0.034 0.000 0.812 242 A HN 0.376 nan 8.150 nan 0.000 0.446 243 A N -0.317 122.563 122.820 0.100 0.000 1.883 243 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 243 A C 2.217 179.884 177.584 0.139 0.000 1.186 243 A CA 1.886 54.045 52.037 0.203 0.000 0.624 243 A CB -1.044 18.140 19.000 0.305 0.000 0.822 243 A HN 0.389 nan 8.150 nan 0.000 0.444 244 V N 0.095 120.104 119.914 0.159 0.000 2.332 244 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 244 V C 2.676 178.784 176.094 0.022 0.000 1.055 244 V CA 2.367 64.748 62.300 0.135 0.000 1.038 244 V CB -0.831 31.118 31.823 0.210 0.000 0.651 244 V HN 0.533 nan 8.190 nan 0.000 0.450 245 R N -0.476 120.035 120.500 0.019 0.000 2.092 245 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 245 R C 2.398 178.673 176.300 -0.041 0.000 1.119 245 R CA 1.526 57.617 56.100 -0.015 0.000 0.970 245 R CB -0.316 29.986 30.300 0.004 0.000 0.864 245 R HN 0.600 nan 8.270 nan 0.000 0.440 246 Q N 0.049 119.841 119.800 -0.012 0.000 2.084 246 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 246 Q C 1.865 177.796 176.000 -0.114 0.000 0.978 246 Q CA 1.525 57.339 55.803 0.019 0.000 0.844 246 Q CB -0.162 28.678 28.738 0.171 0.000 0.898 246 Q HN 0.339 nan 8.270 nan 0.000 0.426 247 Y N 0.681 120.587 120.300 -0.657 0.000 2.145 247 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 247 Y C 1.869 177.531 175.900 -0.396 0.000 1.145 247 Y CA 2.035 59.522 58.100 -1.021 0.000 1.148 247 Y CB -0.424 37.237 38.460 -1.331 0.000 0.981 247 Y HN 0.135 nan 8.280 nan 0.000 0.507 248 M N -0.002 119.330 119.600 -0.447 0.000 2.080 248 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 248 M C 2.485 178.631 176.300 -0.258 0.000 1.068 248 M CA 2.092 57.150 55.300 -0.404 0.000 1.109 248 M CB -0.636 31.832 32.600 -0.221 0.000 1.342 248 M HN 0.389 nan 8.290 nan 0.000 0.405 249 A N 0.025 122.755 122.820 -0.151 0.000 1.877 249 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 249 A C 1.976 179.533 177.584 -0.044 0.000 1.186 249 A CA 1.803 53.794 52.037 -0.076 0.000 0.620 249 A CB -0.706 18.277 19.000 -0.029 0.000 0.822 249 A HN 0.540 nan 8.150 nan 0.000 0.443 250 E N -0.519 119.681 120.200 0.000 0.000 2.208 250 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 250 E C 1.934 178.585 176.600 0.086 0.000 0.988 250 E CA 0.927 57.389 56.400 0.104 0.000 0.828 250 E CB -0.121 29.741 29.700 0.270 0.000 0.763 250 E HN 0.408 nan 8.360 nan 0.000 0.478 251 V N 1.256 121.158 119.914 -0.020 0.000 2.323 251 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 251 V C 2.305 178.335 176.094 -0.107 0.000 1.041 251 V CA 1.859 64.115 62.300 -0.074 0.000 1.025 251 V CB -0.339 31.321 31.823 -0.273 0.000 0.656 251 V HN 0.262 nan 8.190 nan 0.000 0.451 252 E N 0.691 120.815 120.200 -0.127 0.000 2.110 252 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 252 E C 2.187 178.745 176.600 -0.069 0.000 0.988 252 E CA 1.618 57.950 56.400 -0.113 0.000 0.804 252 E CB -0.084 29.542 29.700 -0.123 0.000 0.745 252 E HN 0.727 nan 8.360 nan 0.000 0.458 253 S N -1.453 114.224 115.700 -0.038 0.000 2.527 253 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 253 S C 1.580 176.176 174.600 -0.007 0.000 0.985 253 S CA 0.560 58.751 58.200 -0.016 0.000 0.921 253 S CB 0.502 63.705 63.200 0.005 0.000 0.772 253 S HN 0.487 nan 8.310 nan 0.000 0.529 254 G N 0.541 109.335 108.800 -0.010 0.000 2.179 254 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 254 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 254 G C 0.739 175.654 174.900 0.025 0.000 0.977 254 G CA 0.296 45.390 45.100 -0.010 0.000 0.641 254 G HN 0.602 nan 8.290 nan 0.000 0.533 255 V N -0.966 118.988 119.914 0.067 0.000 2.490 255 V HA 0.070 4.190 4.120 -0.000 0.000 0.250 255 V C 1.092 177.303 176.094 0.195 0.000 1.061 255 V CA 2.140 64.510 62.300 0.116 0.000 1.064 255 V CB -0.299 31.600 31.823 0.128 0.000 0.670 255 V HN 0.610 nan 8.190 nan 0.000 0.461 256 Y N 0.789 121.138 120.300 0.082 0.000 2.391 256 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 256 Y C -2.829 173.104 175.900 0.055 0.000 0.965 256 Y CA -3.581 54.577 58.100 0.098 0.000 1.067 256 Y CB 2.051 40.646 38.460 0.225 0.000 1.199 256 Y HN -0.026 nan 8.280 nan 0.000 0.450 257 P HA 0.213 nan 4.420 nan 0.000 0.271 257 P C -0.037 177.183 177.300 -0.134 0.000 1.216 257 P CA 0.155 62.742 63.100 -0.855 0.000 0.776 257 P CB 0.915 32.230 31.700 -0.642 0.000 0.881 258 G N 1.428 110.375 108.800 0.244 0.000 2.621 258 G HA2 0.057 4.017 3.960 -0.000 0.000 0.271 258 G HA3 0.057 4.017 3.960 -0.000 0.000 0.271 258 G C 0.910 175.844 174.900 0.055 0.000 1.236 258 G CA -0.143 45.061 45.100 0.174 0.000 0.958 258 G HN 0.406 nan 8.290 nan 0.000 0.512 259 E N 0.055 120.259 120.200 0.006 0.000 2.118 259 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 259 E C 2.402 178.950 176.600 -0.087 0.000 0.992 259 E CA 1.862 58.257 56.400 -0.009 0.000 0.804 259 E CB -0.101 29.604 29.700 0.009 0.000 0.741 259 E HN 0.647 nan 8.360 nan 0.000 0.458 260 E N -0.520 119.566 120.200 -0.191 0.000 2.333 260 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 260 E C 0.756 177.084 176.600 -0.453 0.000 1.007 260 E CA 1.304 57.504 56.400 -0.333 0.000 0.845 260 E CB -0.555 28.898 29.700 -0.412 0.000 0.766 260 E HN 0.578 nan 8.360 nan 0.000 0.507 261 H N -0.092 118.899 119.070 -0.133 0.000 2.549 261 H HA 0.312 4.868 4.556 -0.000 0.000 0.279 261 H C -0.167 174.958 175.328 -0.338 0.000 1.018 261 H CA -0.021 55.926 56.048 -0.168 0.000 1.175 261 H CB 0.766 30.480 29.762 -0.079 0.000 1.485 261 H HN -0.034 nan 8.280 nan 0.000 0.543 262 S N 0.269 115.777 115.700 -0.321 0.000 2.532 262 S HA 0.457 4.927 4.470 -0.000 0.000 0.301 262 S C -0.716 173.545 174.600 -0.565 0.000 1.083 262 S CA -0.815 57.145 58.200 -0.400 0.000 1.025 262 S CB 1.353 64.416 63.200 -0.228 0.000 1.056 262 S HN 0.091 nan 8.310 nan 0.000 0.494 263 F N 1.474 121.336 119.950 -0.148 0.000 2.470 263 F HA 0.557 5.084 4.527 -0.000 0.000 0.329 263 F C 1.124 176.704 175.800 -0.366 0.000 1.072 263 F CA -0.701 57.224 58.000 -0.125 0.000 0.989 263 F CB 1.187 40.157 39.000 -0.050 0.000 1.193 263 F HN 0.494 nan 8.300 nan 0.000 0.481 264 H N 0.000 119.186 119.070 0.193 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 264 H CA 0.000 56.109 56.048 0.101 0.000 1.023 264 H CB 0.000 29.796 29.762 0.056 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496