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 3d69_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS AAPGQKVTIS cSGSNIGNNY VSWYQQHPGK APKLMIYDVS DATA SEQUENCE KRPSGVPDRF SGSKSGNSAS LDISGLQSED EADYYcAAWD DSEFLFGTGT DATA SEQUENCE KLTVLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHKSY ScQVTHEGST DATA SEQUENCE VEKTVAPT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.073 176.094 -0.034 0.000 1.182 3 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 3 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 4 L N -0.039 121.161 121.223 -0.038 0.000 3.088 4 L HA -0.096 4.243 4.340 -0.000 0.000 0.711 4 L C -0.111 176.757 176.870 -0.004 0.000 1.162 4 L CA 0.650 55.468 54.840 -0.037 0.000 1.304 4 L CB -1.822 40.198 42.059 -0.064 0.000 1.913 4 L HN 1.116 nan 8.230 nan 0.000 0.917 5 T N 3.242 117.799 114.554 0.005 0.000 2.767 5 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 5 T C 0.351 175.074 174.700 0.037 0.000 0.963 5 T CA -0.379 61.736 62.100 0.025 0.000 1.019 5 T CB 1.716 70.597 68.868 0.021 0.000 0.923 5 T HN 0.371 nan 8.240 nan 0.000 0.468 6 Q N 3.407 123.239 119.800 0.054 0.000 2.351 6 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 6 Q C -2.449 173.585 176.000 0.056 0.000 1.077 6 Q CA -2.434 53.415 55.803 0.076 0.000 0.843 6 Q CB 1.540 30.340 28.738 0.102 0.000 1.367 6 Q HN 0.370 nan 8.270 nan 0.000 0.449 7 P HA 0.069 nan 4.420 nan 0.000 0.274 7 P C -2.168 175.141 177.300 0.015 0.000 1.246 7 P CA -1.364 61.750 63.100 0.024 0.000 0.795 7 P CB 0.708 32.416 31.700 0.013 0.000 1.006 8 P HA -0.021 nan 4.420 nan 0.000 0.225 8 P C 0.728 178.011 177.300 -0.029 0.000 1.156 8 P CA 0.957 64.054 63.100 -0.006 0.000 0.787 8 P CB 0.454 32.155 31.700 0.001 0.000 0.802 12 S N -0.503 115.181 115.700 -0.026 0.000 2.570 12 S HA 1.067 5.536 4.470 -0.000 0.000 0.270 12 S C -0.531 174.073 174.600 0.007 0.000 1.149 12 S CA -0.199 58.007 58.200 0.009 0.000 0.837 12 S CB 1.784 65.016 63.200 0.054 0.000 1.124 12 S HN 2.778 nan 8.310 nan 0.000 0.465 13 A N 0.488 123.322 122.820 0.023 0.000 2.540 13 A HA 0.923 5.243 4.320 -0.000 0.000 0.291 13 A C -0.621 176.974 177.584 0.019 0.000 1.083 13 A CA -0.489 51.551 52.037 0.005 0.000 0.650 13 A CB 0.197 19.179 19.000 -0.029 0.000 1.292 13 A HN 2.077 nan 8.150 nan 0.000 0.435 14 A N 0.858 123.679 122.820 0.002 0.000 2.351 14 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 14 A C -1.738 175.850 177.584 0.005 0.000 1.087 14 A CA -1.110 50.930 52.037 0.005 0.000 0.798 14 A CB -0.379 18.617 19.000 -0.007 0.000 1.033 14 A HN 0.623 nan 8.150 nan 0.000 0.488 15 P HA -0.041 nan 4.420 nan 0.000 0.272 15 P C 0.624 177.928 177.300 0.006 0.000 1.424 15 P CA 1.616 64.727 63.100 0.018 0.000 0.786 15 P CB -0.635 31.078 31.700 0.022 0.000 1.661 16 G N -1.420 107.376 108.800 -0.007 0.000 4.470 16 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 16 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 16 G C 0.025 174.907 174.900 -0.030 0.000 0.780 16 G CA -0.444 44.647 45.100 -0.015 0.000 0.977 16 G HN 0.346 nan 8.290 nan 0.000 0.749 17 Q N 0.208 119.987 119.800 -0.035 0.000 2.239 17 Q HA 0.667 5.007 4.340 -0.000 0.000 0.193 17 Q C -0.171 175.786 176.000 -0.072 0.000 1.004 17 Q CA -0.580 55.195 55.803 -0.046 0.000 1.040 17 Q CB 1.003 29.718 28.738 -0.038 0.000 1.149 17 Q HN 0.178 nan 8.270 nan 0.000 0.535 18 K N -0.254 120.100 120.400 -0.077 0.000 2.177 18 K HA 0.715 5.035 4.320 -0.000 0.000 0.238 18 K C -0.989 175.545 176.600 -0.110 0.000 1.015 18 K CA -0.640 55.583 56.287 -0.106 0.000 0.922 18 K CB 1.671 34.114 32.500 -0.096 0.000 1.127 18 K HN 0.291 nan 8.250 nan 0.000 0.469 19 V N -0.928 118.901 119.914 -0.142 0.000 3.307 19 V HA 0.589 4.709 4.120 -0.000 0.000 0.283 19 V C -2.073 173.915 176.094 -0.176 0.000 1.618 19 V CA -0.261 61.955 62.300 -0.141 0.000 1.052 19 V CB 2.280 34.015 31.823 -0.146 0.000 1.200 19 V HN 0.894 nan 8.190 nan 0.000 0.468 20 T N 3.951 118.410 114.554 -0.157 0.000 3.295 20 T HA 0.598 4.948 4.350 -0.000 0.000 0.331 20 T C -1.405 173.216 174.700 -0.131 0.000 1.142 20 T CA -0.298 61.696 62.100 -0.176 0.000 1.078 20 T CB 0.772 69.556 68.868 -0.140 0.000 1.150 20 T HN 0.757 nan 8.240 nan 0.000 0.465 21 I N 4.401 124.878 120.570 -0.155 0.000 2.392 21 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 21 I C 0.919 177.110 176.117 0.122 0.000 0.985 21 I CA -0.863 60.424 61.300 -0.020 0.000 1.221 21 I CB 2.049 40.057 38.000 0.013 0.000 1.366 21 I HN 0.791 nan 8.210 nan 0.000 0.467 22 S N 4.376 120.179 115.700 0.173 0.000 2.713 22 S HA 0.641 5.111 4.470 -0.000 0.000 0.283 22 S C -0.622 174.154 174.600 0.294 0.000 1.161 22 S CA -0.678 57.660 58.200 0.230 0.000 0.999 22 S CB 2.008 65.277 63.200 0.115 0.000 1.039 22 S HN 0.762 nan 8.310 nan 0.000 0.548 23 c N 1.417 120.154 118.600 0.227 0.000 2.607 23 c HA 0.791 5.361 4.570 -0.000 0.000 0.350 23 c C -0.650 173.472 174.090 0.053 0.000 1.101 23 c CA -0.153 56.227 56.329 0.085 0.000 1.282 23 c CB 0.578 43.060 42.510 -0.046 0.000 1.825 23 c HN 0.985 nan 8.230 nan 0.000 0.460 24 S N 3.106 118.817 115.700 0.019 0.000 2.571 24 S HA 0.824 5.294 4.470 -0.000 0.000 0.284 24 S C 0.300 174.891 174.600 -0.016 0.000 1.128 24 S CA 0.469 58.675 58.200 0.009 0.000 0.970 24 S CB 1.461 64.673 63.200 0.019 0.000 1.039 24 S HN 1.239 nan 8.310 nan 0.000 0.485 25 G N 2.029 110.813 108.800 -0.027 0.000 2.508 25 G HA2 0.470 4.430 3.960 -0.000 0.000 0.167 25 G HA3 0.470 4.430 3.960 -0.000 0.000 0.167 25 G C 0.598 175.473 174.900 -0.042 0.000 1.534 25 G CA 0.981 46.054 45.100 -0.046 0.000 0.707 25 G HN 1.574 nan 8.290 nan 0.000 0.717 26 S N -0.521 115.151 115.700 -0.046 0.000 6.757 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.075 26 S C 0.778 175.353 174.600 -0.041 0.000 1.317 26 S CA 1.301 59.477 58.200 -0.040 0.000 1.266 26 S CB -1.105 62.068 63.200 -0.046 0.000 1.612 26 S HN 1.724 nan 8.310 nan 0.000 0.531 27 N N 3.589 122.235 118.700 -0.091 0.000 1.147 27 N HA -0.323 4.417 4.740 -0.000 0.000 0.110 27 N C 0.958 176.426 175.510 -0.069 0.000 0.748 27 N CA 1.710 54.694 53.050 -0.111 0.000 0.836 27 N CB -2.087 36.297 38.487 -0.173 0.000 1.055 27 N HN 1.026 nan 8.380 nan 0.000 0.639 28 I N -0.757 119.767 120.570 -0.077 0.000 2.539 28 I HA -0.389 3.780 4.170 -0.000 0.000 0.242 28 I C 2.447 178.555 176.117 -0.015 0.000 0.926 28 I CA 2.365 63.643 61.300 -0.037 0.000 1.279 28 I CB -1.405 36.577 38.000 -0.030 0.000 0.975 28 I HN 0.777 nan 8.210 nan 0.000 0.420 29 G N 0.098 108.885 108.800 -0.021 0.000 2.450 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 29 G C 1.376 176.260 174.900 -0.026 0.000 1.130 29 G CA 1.391 46.481 45.100 -0.015 0.000 0.760 29 G HN 0.452 nan 8.290 nan 0.000 0.557 30 N N 0.093 118.771 118.700 -0.037 0.000 2.516 30 N HA 0.024 4.763 4.740 -0.000 0.000 0.197 30 N C 0.044 175.487 175.510 -0.111 0.000 1.064 30 N CA 0.014 53.029 53.050 -0.060 0.000 0.866 30 N CB 0.081 38.548 38.487 -0.034 0.000 1.255 30 N HN 0.209 nan 8.380 nan 0.000 0.447 31 N N 1.161 119.825 118.700 -0.060 0.000 2.498 31 N HA 0.124 4.864 4.740 -0.000 0.000 0.287 31 N C -0.433 175.066 175.510 -0.017 0.000 1.097 31 N CA -0.266 52.752 53.050 -0.053 0.000 0.973 31 N CB 0.654 39.206 38.487 0.108 0.000 1.153 31 N HN 0.016 nan 8.380 nan 0.000 0.472 32 Y N 0.172 120.529 120.300 0.095 0.000 2.702 32 Y HA 0.029 4.579 4.550 -0.000 0.000 0.336 32 Y C 0.860 176.827 175.900 0.111 0.000 1.235 32 Y CA -0.078 58.086 58.100 0.106 0.000 1.492 32 Y CB 0.317 38.855 38.460 0.131 0.000 1.308 32 Y HN 0.105 nan 8.280 nan 0.000 0.589 33 V N 2.781 122.876 119.914 0.303 0.000 2.667 33 V HA 0.675 4.795 4.120 -0.000 0.000 0.308 33 V C -0.350 175.905 176.094 0.268 0.000 1.048 33 V CA -0.917 61.499 62.300 0.192 0.000 0.928 33 V CB 1.813 33.709 31.823 0.122 0.000 1.004 33 V HN 0.844 nan 8.190 nan 0.000 0.444 34 S N 1.384 117.234 115.700 0.251 0.000 2.667 34 S HA 0.855 5.325 4.470 -0.000 0.000 0.292 34 S C -1.833 172.959 174.600 0.319 0.000 1.126 34 S CA -0.822 57.603 58.200 0.376 0.000 0.881 34 S CB 1.914 65.388 63.200 0.456 0.000 1.132 34 S HN 0.558 nan 8.310 nan 0.000 0.492 35 W N -0.102 121.341 121.300 0.238 0.000 2.915 35 W HA 0.670 5.330 4.660 -0.000 0.000 0.337 35 W C -1.751 174.884 176.519 0.193 0.000 1.102 35 W CA -0.521 57.026 57.345 0.337 0.000 1.224 35 W CB 1.231 30.845 29.460 0.256 0.000 1.416 35 W HN 0.633 nan 8.180 nan 0.000 0.503 36 Y N 1.144 121.773 120.300 0.547 0.000 2.446 36 Y HA 0.372 4.922 4.550 -0.000 0.000 0.345 36 Y C -0.055 176.004 175.900 0.266 0.000 0.984 36 Y CA -1.565 56.762 58.100 0.378 0.000 1.058 36 Y CB 2.175 40.830 38.460 0.324 0.000 1.220 36 Y HN 0.313 nan 8.280 nan 0.000 0.455 37 Q N 3.424 123.331 119.800 0.179 0.000 2.400 37 Q HA 0.275 4.615 4.340 -0.000 0.000 0.255 37 Q C -1.301 174.561 176.000 -0.231 0.000 1.008 37 Q CA -0.644 54.991 55.803 -0.281 0.000 0.841 37 Q CB 1.140 29.709 28.738 -0.282 0.000 1.220 37 Q HN 0.826 nan 8.270 nan 0.000 0.474 38 Q N 4.614 124.248 119.800 -0.277 0.000 2.394 38 Q HA 0.209 4.549 4.340 -0.000 0.000 0.259 38 Q C -0.766 175.116 176.000 -0.197 0.000 1.021 38 Q CA -0.584 55.149 55.803 -0.117 0.000 0.805 38 Q CB 0.763 29.527 28.738 0.043 0.000 1.226 38 Q HN 0.682 nan 8.270 nan 0.000 0.476 39 H N 2.976 122.000 119.070 -0.078 0.000 2.767 39 H HA -0.011 4.544 4.556 -0.000 0.000 0.380 39 H C -1.553 173.759 175.328 -0.027 0.000 1.409 39 H CA -1.010 55.005 56.048 -0.055 0.000 1.463 39 H CB 0.275 30.021 29.762 -0.027 0.000 1.514 39 H HN 0.580 nan 8.280 nan 0.000 0.619 40 P HA -0.201 nan 4.420 nan 0.000 0.210 40 P C 1.199 178.534 177.300 0.058 0.000 1.151 40 P CA 2.409 65.550 63.100 0.069 0.000 0.949 40 P CB -0.116 31.627 31.700 0.073 0.000 0.786 41 G N -3.129 105.706 108.800 0.059 0.000 2.944 41 G HA2 0.023 3.982 3.960 -0.000 0.000 0.220 41 G HA3 0.023 3.982 3.960 -0.000 0.000 0.220 41 G C 0.786 175.709 174.900 0.039 0.000 1.100 41 G CA 0.020 45.145 45.100 0.041 0.000 0.780 41 G HN 0.086 nan 8.290 nan 0.000 0.539 42 K N 0.745 121.177 120.400 0.053 0.000 2.273 42 K HA 0.626 4.945 4.320 -0.000 0.000 0.240 42 K C 0.721 177.351 176.600 0.051 0.000 1.056 42 K CA -0.217 56.097 56.287 0.046 0.000 0.910 42 K CB 0.881 33.410 32.500 0.047 0.000 1.196 42 K HN 0.099 nan 8.250 nan 0.000 0.509 43 A N 1.284 124.133 122.820 0.047 0.000 2.249 43 A HA 0.501 4.821 4.320 -0.000 0.000 0.281 43 A C -2.207 175.420 177.584 0.072 0.000 1.127 43 A CA -1.027 51.038 52.037 0.045 0.000 0.833 43 A CB -0.419 18.604 19.000 0.038 0.000 1.140 43 A HN 0.426 nan 8.150 nan 0.000 0.502 44 P HA 0.414 nan 4.420 nan 0.000 0.278 44 P C -1.049 176.360 177.300 0.181 0.000 1.258 44 P CA -0.372 62.815 63.100 0.145 0.000 0.811 44 P CB 0.624 32.426 31.700 0.170 0.000 1.063 45 K N 2.013 122.526 120.400 0.188 0.000 2.578 45 K HA 0.305 4.625 4.320 -0.000 0.000 0.250 45 K C -1.001 175.621 176.600 0.037 0.000 0.955 45 K CA -0.912 55.443 56.287 0.113 0.000 0.825 45 K CB 0.784 33.322 32.500 0.064 0.000 1.151 45 K HN 0.236 nan 8.250 nan 0.000 0.432 46 L N 5.943 127.135 121.223 -0.051 0.000 2.780 46 L HA -0.070 4.270 4.340 -0.000 0.000 0.275 46 L C 0.596 177.380 176.870 -0.142 0.000 1.153 46 L CA 0.711 55.374 54.840 -0.296 0.000 0.993 46 L CB 0.075 42.016 42.059 -0.197 0.000 1.319 46 L HN 0.889 nan 8.230 nan 0.000 0.479 47 M N 4.663 124.199 119.600 -0.106 0.000 2.369 47 M HA 0.193 4.673 4.480 -0.000 0.000 0.254 47 M C 0.378 176.706 176.300 0.047 0.000 1.136 47 M CA 0.949 56.238 55.300 -0.018 0.000 1.190 47 M CB -0.390 32.279 32.600 0.115 0.000 1.289 47 M HN 0.432 nan 8.290 nan 0.000 0.468 48 I N -0.182 120.472 120.570 0.139 0.000 2.608 48 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 48 I C -0.873 175.393 176.117 0.247 0.000 1.049 48 I CA -0.985 60.407 61.300 0.154 0.000 1.063 48 I CB 1.992 40.051 38.000 0.098 0.000 1.248 48 I HN 0.275 nan 8.210 nan 0.000 0.424 49 Y N 1.940 122.292 120.300 0.086 0.000 2.634 49 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 49 Y C -0.349 175.588 175.900 0.062 0.000 1.058 49 Y CA -1.857 56.296 58.100 0.090 0.000 1.081 49 Y CB 0.623 39.099 38.460 0.027 0.000 1.295 49 Y HN 0.529 nan 8.280 nan 0.000 0.487 50 D N 1.148 121.603 120.400 0.093 0.000 2.740 50 D HA -0.116 4.523 4.640 -0.000 0.000 0.231 50 D C 0.288 176.536 176.300 -0.087 0.000 1.194 50 D CA 1.385 55.297 54.000 -0.148 0.000 0.673 50 D CB -0.830 39.717 40.800 -0.423 0.000 0.995 50 D HN 0.935 nan 8.370 nan 0.000 0.411 51 V N -1.595 118.391 119.914 0.121 0.000 0.690 51 V HA -0.412 3.707 4.120 -0.000 0.000 0.092 51 V C 1.276 177.386 176.094 0.025 0.000 0.774 51 V CA 1.522 63.909 62.300 0.146 0.000 3.098 51 V CB -1.450 30.458 31.823 0.142 0.000 0.185 51 V HN 0.942 nan 8.190 nan 0.000 0.075 52 S N 3.074 118.759 115.700 -0.026 0.000 3.911 52 S HA 0.241 4.711 4.470 -0.000 0.000 0.188 52 S C -0.211 174.262 174.600 -0.213 0.000 1.147 52 S CA 0.593 58.739 58.200 -0.090 0.000 0.961 52 S CB -1.015 62.148 63.200 -0.063 0.000 1.582 52 S HN 0.689 nan 8.310 nan 0.000 0.458 53 K N 1.730 121.900 120.400 -0.383 0.000 2.464 53 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 53 K C -0.602 175.801 176.600 -0.328 0.000 0.933 53 K CA -0.839 55.105 56.287 -0.572 0.000 0.801 53 K CB 2.095 33.782 32.500 -1.356 0.000 1.271 53 K HN 0.367 nan 8.250 nan 0.000 0.430 54 R N 1.556 122.026 120.500 -0.050 0.000 2.637 54 R HA 0.437 4.777 4.340 -0.000 0.000 0.291 54 R C -2.645 173.775 176.300 0.200 0.000 0.963 54 R CA -2.048 54.110 56.100 0.096 0.000 0.901 54 R CB 1.283 31.604 30.300 0.035 0.000 1.160 54 R HN 0.287 nan 8.270 nan 0.000 0.457 55 P HA 0.085 nan 4.420 nan 0.000 0.287 55 P C -0.585 176.738 177.300 0.037 0.000 1.281 55 P CA -0.358 62.794 63.100 0.085 0.000 0.781 55 P CB 1.326 33.034 31.700 0.013 0.000 0.903 56 S N 2.790 118.509 115.700 0.032 0.000 2.998 56 S HA 0.218 4.688 4.470 -0.000 0.000 0.348 56 S C 1.332 175.932 174.600 -0.000 0.000 1.210 56 S CA 1.477 59.686 58.200 0.016 0.000 1.118 56 S CB -1.346 61.862 63.200 0.012 0.000 0.832 56 S HN 0.825 nan 8.310 nan 0.000 0.516 57 G N 3.080 111.874 108.800 -0.009 0.000 3.272 57 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.219 57 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.219 57 G C -0.404 174.464 174.900 -0.054 0.000 0.952 57 G CA -0.061 45.024 45.100 -0.024 0.000 0.833 57 G HN 0.760 nan 8.290 nan 0.000 0.608 58 V N 2.502 122.381 119.914 -0.057 0.000 2.409 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 58 V C -1.758 174.310 176.094 -0.044 0.000 1.020 58 V CA -1.583 60.644 62.300 -0.122 0.000 0.848 58 V CB 1.791 33.529 31.823 -0.142 0.000 0.990 58 V HN 0.089 nan 8.190 nan 0.000 0.430 59 P HA -0.010 nan 4.420 nan 0.000 0.271 59 P C 0.436 177.826 177.300 0.151 0.000 1.228 59 P CA 0.076 63.245 63.100 0.116 0.000 0.797 59 P CB 0.509 32.354 31.700 0.243 0.000 0.914 60 D N 0.948 121.418 120.400 0.117 0.000 2.348 60 D HA -0.094 4.546 4.640 -0.000 0.000 0.211 60 D C 1.314 177.664 176.300 0.083 0.000 0.998 60 D CA 0.555 54.604 54.000 0.082 0.000 0.873 60 D CB -0.279 40.546 40.800 0.042 0.000 0.925 60 D HN 0.436 nan 8.370 nan 0.000 0.524 61 R N -0.201 120.365 120.500 0.109 0.000 2.148 61 R HA -0.010 4.330 4.340 -0.000 0.000 0.227 61 R C 0.264 176.520 176.300 -0.074 0.000 1.103 61 R CA 0.331 56.429 56.100 -0.003 0.000 0.983 61 R CB -0.873 29.396 30.300 -0.052 0.000 0.874 61 R HN -0.029 nan 8.270 nan 0.000 0.451 62 F N 3.005 122.917 119.950 -0.063 0.000 2.439 62 F HA 0.184 4.710 4.527 -0.000 0.000 0.356 62 F C 0.497 176.225 175.800 -0.120 0.000 1.161 62 F CA -0.260 57.682 58.000 -0.097 0.000 1.151 62 F CB 0.691 39.659 39.000 -0.054 0.000 1.222 62 F HN 0.118 nan 8.300 nan 0.000 0.558 63 S N 1.318 116.982 115.700 -0.062 0.000 2.798 63 S HA 1.004 5.474 4.470 -0.000 0.000 0.312 63 S C -0.207 174.283 174.600 -0.185 0.000 1.122 63 S CA -0.841 57.305 58.200 -0.091 0.000 0.949 63 S CB 2.032 65.177 63.200 -0.091 0.000 1.235 63 S HN 0.799 nan 8.310 nan 0.000 0.552 64 G N -0.154 108.556 108.800 -0.150 0.000 2.617 64 G HA2 0.527 4.486 3.960 -0.000 0.000 0.305 64 G HA3 0.527 4.486 3.960 -0.000 0.000 0.305 64 G C -1.138 173.738 174.900 -0.039 0.000 1.436 64 G CA -0.580 44.415 45.100 -0.174 0.000 1.036 64 G HN 0.721 nan 8.290 nan 0.000 0.589 65 S N 0.313 116.013 115.700 -0.001 0.000 2.798 65 S HA 0.846 5.316 4.470 -0.000 0.000 0.312 65 S C -0.513 174.153 174.600 0.111 0.000 1.122 65 S CA -0.957 57.271 58.200 0.047 0.000 0.949 65 S CB 2.290 65.501 63.200 0.018 0.000 1.235 65 S HN 0.733 nan 8.310 nan 0.000 0.552 66 K N 0.874 121.329 120.400 0.092 0.000 2.615 66 K HA 0.422 4.742 4.320 -0.000 0.000 0.249 66 K C -1.831 174.810 176.600 0.068 0.000 0.977 66 K CA -0.144 56.205 56.287 0.103 0.000 0.833 66 K CB 1.602 34.172 32.500 0.116 0.000 1.208 66 K HN 0.515 nan 8.250 nan 0.000 0.443 67 S N 3.041 118.778 115.700 0.061 0.000 2.718 67 S HA 0.600 5.070 4.470 -0.000 0.000 0.294 67 S C 0.282 174.902 174.600 0.035 0.000 1.157 67 S CA 0.650 58.874 58.200 0.041 0.000 1.121 67 S CB 0.666 63.887 63.200 0.034 0.000 1.015 67 S HN 1.068 nan 8.310 nan 0.000 0.479 68 G N 5.077 113.894 108.800 0.027 0.000 2.559 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.282 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.282 68 G C -0.065 174.845 174.900 0.017 0.000 1.177 68 G CA 0.127 45.239 45.100 0.019 0.000 0.960 68 G HN 0.632 nan 8.290 nan 0.000 0.540 69 N N 2.145 120.853 118.700 0.013 0.000 2.635 69 N HA 0.524 5.264 4.740 -0.000 0.000 0.307 69 N C -0.816 174.703 175.510 0.014 0.000 1.433 69 N CA 0.636 53.690 53.050 0.006 0.000 0.973 69 N CB 0.720 39.204 38.487 -0.005 0.000 1.304 69 N HN 0.695 nan 8.380 nan 0.000 0.507 70 S N -0.658 115.063 115.700 0.035 0.000 2.543 70 S HA 0.753 5.223 4.470 -0.000 0.000 0.273 70 S C -0.845 173.815 174.600 0.099 0.000 1.152 70 S CA -0.932 57.301 58.200 0.055 0.000 0.910 70 S CB 1.986 65.217 63.200 0.051 0.000 1.105 70 S HN 0.244 nan 8.310 nan 0.000 0.465 71 A N 1.746 124.658 122.820 0.153 0.000 2.356 71 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 71 A C -0.434 177.411 177.584 0.435 0.000 1.119 71 A CA -0.778 51.425 52.037 0.277 0.000 0.790 71 A CB 1.341 20.541 19.000 0.333 0.000 1.273 71 A HN 0.743 nan 8.150 nan 0.000 0.452 72 S N 0.245 116.168 115.700 0.372 0.000 2.538 72 S HA 0.537 5.007 4.470 -0.000 0.000 0.288 72 S C -1.159 173.314 174.600 -0.213 0.000 1.108 72 S CA -0.444 57.877 58.200 0.201 0.000 0.971 72 S CB 1.473 64.711 63.200 0.063 0.000 1.041 72 S HN 0.987 nan 8.310 nan 0.000 0.483 73 L N 3.252 124.015 121.223 -0.767 0.000 2.283 73 L HA 0.533 4.872 4.340 -0.000 0.000 0.281 73 L C -1.015 175.506 176.870 -0.582 0.000 1.033 73 L CA -0.141 54.042 54.840 -1.095 0.000 0.848 73 L CB 0.171 40.978 42.059 -2.086 0.000 1.226 73 L HN 0.484 nan 8.230 nan 0.000 0.429 74 D N 5.995 126.159 120.400 -0.393 0.000 2.283 74 D HA 0.516 5.155 4.640 -0.000 0.000 0.248 74 D C -0.219 175.877 176.300 -0.341 0.000 1.072 74 D CA 0.207 54.029 54.000 -0.296 0.000 0.929 74 D CB 2.120 42.800 40.800 -0.201 0.000 1.182 74 D HN 0.464 nan 8.370 nan 0.000 0.433 75 I N 0.343 120.712 120.570 -0.335 0.000 2.722 75 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 75 I C -0.505 175.431 176.117 -0.302 0.000 1.267 75 I CA -0.645 60.398 61.300 -0.429 0.000 1.036 75 I CB 2.179 39.819 38.000 -0.600 0.000 1.281 75 I HN 0.319 nan 8.210 nan 0.000 0.423 76 S N 2.097 117.634 115.700 -0.272 0.000 2.634 76 S HA 0.793 5.263 4.470 -0.000 0.000 0.296 76 S C 0.370 174.880 174.600 -0.149 0.000 1.104 76 S CA -0.296 57.800 58.200 -0.172 0.000 0.920 76 S CB 1.840 64.968 63.200 -0.121 0.000 1.111 76 S HN 1.340 nan 8.310 nan 0.000 0.493 77 G N 0.754 109.497 108.800 -0.096 0.000 2.371 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.299 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.299 77 G C -0.179 174.683 174.900 -0.063 0.000 1.014 77 G CA 0.084 45.147 45.100 -0.062 0.000 1.097 77 G HN 0.802 nan 8.290 nan 0.000 0.512 78 L N -0.518 120.661 121.223 -0.074 0.000 2.529 78 L HA 0.260 4.600 4.340 -0.000 0.000 0.287 78 L C 1.040 177.911 176.870 0.003 0.000 1.241 78 L CA 0.852 55.660 54.840 -0.055 0.000 0.857 78 L CB 0.446 42.476 42.059 -0.049 0.000 1.113 78 L HN 0.546 nan 8.230 nan 0.000 0.504 79 Q N 0.426 120.251 119.800 0.041 0.000 2.359 79 Q HA 0.216 4.556 4.340 -0.000 0.000 0.274 79 Q C 0.758 176.816 176.000 0.096 0.000 1.074 79 Q CA -0.210 55.634 55.803 0.068 0.000 0.810 79 Q CB 1.971 30.760 28.738 0.084 0.000 1.342 79 Q HN 0.714 nan 8.270 nan 0.000 0.427 80 S N 1.207 116.959 115.700 0.087 0.000 2.409 80 S HA -0.332 4.138 4.470 -0.000 0.000 0.237 80 S C 1.270 175.952 174.600 0.137 0.000 1.060 80 S CA 1.937 60.198 58.200 0.101 0.000 1.052 80 S CB -0.229 63.019 63.200 0.080 0.000 0.871 80 S HN 0.646 nan 8.310 nan 0.000 0.465 81 E N 2.128 122.412 120.200 0.140 0.000 2.048 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 81 E C 1.855 178.640 176.600 0.308 0.000 1.021 81 E CA 1.693 58.206 56.400 0.189 0.000 0.825 81 E CB -1.026 28.776 29.700 0.171 0.000 0.756 81 E HN 0.649 nan 8.360 nan 0.000 0.454 82 D N 0.964 121.529 120.400 0.275 0.000 2.154 82 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 82 D C 0.614 177.081 176.300 0.279 0.000 1.003 82 D CA 0.700 54.890 54.000 0.317 0.000 0.849 82 D CB -0.523 40.389 40.800 0.187 0.000 0.942 82 D HN 0.300 nan 8.370 nan 0.000 0.446 83 E N 0.877 121.198 120.200 0.202 0.000 2.918 83 E HA 0.121 4.471 4.350 -0.000 0.000 0.232 83 E C -0.565 176.103 176.600 0.114 0.000 1.073 83 E CA -0.250 56.245 56.400 0.158 0.000 0.949 83 E CB -0.078 29.699 29.700 0.128 0.000 0.937 83 E HN 0.236 nan 8.360 nan 0.000 0.536 84 A N 4.591 127.432 122.820 0.035 0.000 2.467 84 A HA 0.344 4.664 4.320 -0.000 0.000 0.301 84 A C -1.422 176.038 177.584 -0.207 0.000 1.126 84 A CA -0.915 50.989 52.037 -0.222 0.000 0.632 84 A CB 1.225 19.737 19.000 -0.812 0.000 1.331 84 A HN 0.513 nan 8.150 nan 0.000 0.482 85 D N -0.250 119.938 120.400 -0.353 0.000 2.193 85 D HA 0.616 5.256 4.640 -0.000 0.000 0.249 85 D C -1.331 174.672 176.300 -0.496 0.000 1.034 85 D CA 0.543 54.379 54.000 -0.273 0.000 0.902 85 D CB 1.225 41.869 40.800 -0.260 0.000 1.182 85 D HN 0.369 nan 8.370 nan 0.000 0.436 86 Y N 0.067 120.208 120.300 -0.265 0.000 2.633 86 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 86 Y C -0.740 174.994 175.900 -0.277 0.000 1.045 86 Y CA -0.880 57.165 58.100 -0.091 0.000 1.098 86 Y CB 1.400 39.950 38.460 0.151 0.000 1.296 86 Y HN 0.251 nan 8.280 nan 0.000 0.494 87 Y N -0.025 120.529 120.300 0.424 0.000 2.399 87 Y HA 0.411 4.961 4.550 -0.000 0.000 0.327 87 Y C -0.812 175.227 175.900 0.232 0.000 1.111 87 Y CA -1.702 56.553 58.100 0.260 0.000 1.047 87 Y CB 1.540 40.058 38.460 0.097 0.000 1.259 87 Y HN 0.786 nan 8.280 nan 0.000 0.434 88 c N 1.580 120.191 118.600 0.018 0.000 2.265 88 c HA 0.987 5.557 4.570 -0.000 0.000 0.332 88 c C 0.293 174.278 174.090 -0.175 0.000 1.248 88 c CA -0.479 55.480 56.329 -0.616 0.000 1.727 88 c CB -0.895 40.783 42.510 -1.387 0.000 2.348 88 c HN 0.930 nan 8.230 nan 0.000 0.519 89 A N 3.532 126.324 122.820 -0.048 0.000 2.356 89 A HA 1.054 5.374 4.320 -0.000 0.000 0.323 89 A C -0.131 177.282 177.584 -0.285 0.000 1.119 89 A CA 0.033 51.977 52.037 -0.155 0.000 0.790 89 A CB 1.413 20.286 19.000 -0.212 0.000 1.273 89 A HN 2.392 nan 8.150 nan 0.000 0.452 90 A N 0.660 123.073 122.820 -0.679 0.000 2.610 90 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 90 A C -1.507 175.472 177.584 -1.008 0.000 1.086 90 A CA -0.403 51.259 52.037 -0.625 0.000 0.677 90 A CB 0.716 19.549 19.000 -0.278 0.000 1.278 90 A HN 1.511 nan 8.150 nan 0.000 0.414 91 W N 2.691 123.571 121.300 -0.699 0.000 2.338 91 W HA 0.412 5.072 4.660 -0.000 0.000 0.307 91 W C -1.377 174.991 176.519 -0.251 0.000 1.167 91 W CA 0.136 57.210 57.345 -0.452 0.000 1.208 91 W CB 1.188 30.596 29.460 -0.087 0.000 1.228 91 W HN 0.764 nan 8.180 nan 0.000 0.499 92 D N 5.159 124.900 120.400 -1.099 0.000 2.396 92 D HA -0.015 4.625 4.640 -0.000 0.000 0.225 92 D C 0.858 176.748 176.300 -0.684 0.000 1.121 92 D CA -0.018 53.557 54.000 -0.708 0.000 0.853 92 D CB 0.826 41.326 40.800 -0.500 0.000 1.043 92 D HN 0.394 nan 8.370 nan 0.000 0.500 93 D N 1.679 121.956 120.400 -0.205 0.000 2.280 93 D HA -0.171 4.469 4.640 -0.000 0.000 0.206 93 D C 1.571 177.872 176.300 0.002 0.000 0.988 93 D CA 1.014 55.066 54.000 0.086 0.000 0.886 93 D CB 0.310 41.185 40.800 0.125 0.000 0.914 93 D HN 0.462 nan 8.370 nan 0.000 0.473 94 S N -0.132 115.510 115.700 -0.096 0.000 2.605 94 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 94 S C 0.004 174.548 174.600 -0.094 0.000 0.958 94 S CA 0.032 58.190 58.200 -0.071 0.000 0.919 94 S CB -0.190 62.968 63.200 -0.071 0.000 0.780 94 S HN 0.434 nan 8.310 nan 0.000 0.507 95 E N -1.191 118.424 120.200 -0.975 0.000 8.070 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.467 95 E C -0.880 175.250 176.600 -0.784 0.000 0.799 95 E CA -0.330 55.726 56.400 -0.574 0.000 1.432 95 E CB -1.662 27.901 29.700 -0.229 0.000 0.984 95 E HN 0.185 nan 8.360 nan 0.000 0.262 96 F N 1.325 121.055 119.950 -0.366 0.000 2.444 96 F HA 0.482 5.009 4.527 -0.000 0.000 0.331 96 F C 0.337 175.946 175.800 -0.319 0.000 1.167 96 F CA 0.222 58.077 58.000 -0.242 0.000 1.262 96 F CB 0.610 39.560 39.000 -0.082 0.000 1.196 96 F HN 0.373 nan 8.300 nan 0.000 0.583 97 L N 4.256 125.086 121.223 -0.654 0.000 2.386 97 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 97 L C -1.075 175.522 176.870 -0.455 0.000 0.993 97 L CA -0.783 53.796 54.840 -0.434 0.000 0.819 97 L CB 1.729 43.545 42.059 -0.405 0.000 1.294 97 L HN 0.425 nan 8.230 nan 0.000 0.414 98 F N 0.006 119.887 119.950 -0.114 0.000 2.572 98 F HA 0.772 5.299 4.527 -0.000 0.000 0.342 98 F C 0.892 176.650 175.800 -0.071 0.000 1.064 98 F CA -0.588 57.355 58.000 -0.096 0.000 1.008 98 F CB 1.835 40.747 39.000 -0.147 0.000 1.303 98 F HN 0.389 nan 8.300 nan 0.000 0.492 99 G N -0.824 108.180 108.800 0.341 0.000 2.437 99 G HA2 0.405 4.365 3.960 -0.000 0.000 0.319 99 G HA3 0.405 4.365 3.960 -0.000 0.000 0.319 99 G C 0.528 175.599 174.900 0.285 0.000 1.158 99 G CA -0.025 45.212 45.100 0.228 0.000 0.899 99 G HN 0.735 nan 8.290 nan 0.000 0.502 100 T N -1.655 113.005 114.554 0.177 0.000 2.996 100 T HA 0.277 4.627 4.350 -0.000 0.000 0.271 100 T C 1.389 176.206 174.700 0.195 0.000 1.126 100 T CA 0.965 63.158 62.100 0.156 0.000 1.103 100 T CB -0.731 68.190 68.868 0.088 0.000 0.870 100 T HN 2.314 nan 8.240 nan 0.000 0.528 101 G N -0.169 108.759 108.800 0.213 0.000 2.728 101 G HA2 0.065 4.025 3.960 -0.000 0.000 0.686 101 G HA3 0.065 4.025 3.960 -0.000 0.000 0.686 101 G C -0.529 174.325 174.900 -0.076 0.000 1.337 101 G CA -0.500 44.549 45.100 -0.086 0.000 0.861 101 G HN 0.700 nan 8.290 nan 0.000 0.597 102 T N 1.478 115.960 114.554 -0.120 0.000 2.916 102 T HA 0.592 4.941 4.350 -0.000 0.000 0.298 102 T C -0.132 174.560 174.700 -0.012 0.000 1.031 102 T CA -0.647 61.440 62.100 -0.021 0.000 0.993 102 T CB 1.981 70.881 68.868 0.054 0.000 1.045 102 T HN 0.777 nan 8.240 nan 0.000 0.454 103 K N 3.343 123.728 120.400 -0.026 0.000 2.316 103 K HA 0.529 4.848 4.320 -0.000 0.000 0.267 103 K C -0.831 175.768 176.600 -0.002 0.000 1.025 103 K CA -0.742 55.533 56.287 -0.020 0.000 0.896 103 K CB 0.704 33.147 32.500 -0.094 0.000 1.124 103 K HN 0.564 nan 8.250 nan 0.000 0.451 104 L N 4.825 126.094 121.223 0.077 0.000 2.282 104 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 104 L C -0.661 176.234 176.870 0.042 0.000 1.075 104 L CA -0.094 54.766 54.840 0.033 0.000 0.839 104 L CB 1.181 43.244 42.059 0.007 0.000 1.219 104 L HN 0.668 nan 8.230 nan 0.000 0.434 105 T N 4.150 118.703 114.554 -0.002 0.000 2.767 105 T HA 0.394 4.743 4.350 -0.000 0.000 0.284 105 T C -0.357 174.380 174.700 0.061 0.000 0.973 105 T CA -0.440 61.661 62.100 0.002 0.000 0.996 105 T CB 0.893 69.698 68.868 -0.106 0.000 0.927 105 T HN 0.319 nan 8.240 nan 0.000 0.456 106 V N 8.031 128.000 119.914 0.093 0.000 2.339 106 V HA 0.268 4.388 4.120 -0.000 0.000 0.261 106 V C 0.724 176.925 176.094 0.179 0.000 1.058 106 V CA -0.743 61.620 62.300 0.106 0.000 0.897 106 V CB 0.144 32.019 31.823 0.086 0.000 1.052 106 V HN 0.854 nan 8.190 nan 0.000 0.480 107 L N 4.610 125.962 121.223 0.214 0.000 2.822 107 L HA -0.100 4.240 4.340 -0.000 0.000 0.288 107 L C 1.468 178.425 176.870 0.145 0.000 1.182 107 L CA 0.933 55.922 54.840 0.248 0.000 0.936 107 L CB -0.341 41.767 42.059 0.081 0.000 1.269 107 L HN 0.786 nan 8.230 nan 0.000 0.476 108 G N 3.227 112.152 108.800 0.208 0.000 2.759 108 G HA2 0.101 4.061 3.960 -0.000 0.000 0.208 108 G HA3 0.101 4.061 3.960 -0.000 0.000 0.208 108 G C 0.176 175.037 174.900 -0.065 0.000 1.076 108 G CA 0.127 45.286 45.100 0.099 0.000 0.789 108 G HN 0.634 nan 8.290 nan 0.000 0.546 109 Q N 0.270 119.828 119.800 -0.403 0.000 2.418 109 Q HA 0.476 4.816 4.340 -0.000 0.000 0.282 109 Q C -3.194 172.263 176.000 -0.906 0.000 1.044 109 Q CA -1.930 53.574 55.803 -0.498 0.000 0.813 109 Q CB 2.821 31.443 28.738 -0.194 0.000 1.428 109 Q HN -0.131 nan 8.270 nan 0.000 0.402 110 P HA -0.044 nan 4.420 nan 0.000 0.261 110 P C -0.775 176.388 177.300 -0.229 0.000 1.173 110 P CA 0.414 63.347 63.100 -0.279 0.000 0.760 110 P CB 0.447 32.071 31.700 -0.126 0.000 0.783 111 K N 1.725 122.072 120.400 -0.088 0.000 2.229 111 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 111 K C 0.064 176.762 176.600 0.164 0.000 1.016 111 K CA 0.161 56.536 56.287 0.147 0.000 0.866 111 K CB 0.151 32.752 32.500 0.167 0.000 1.028 111 K HN 0.539 nan 8.250 nan 0.000 0.514 112 A N -0.168 122.806 122.820 0.256 0.000 2.594 112 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 112 A C -1.593 176.110 177.584 0.199 0.000 1.056 112 A CA -0.615 51.537 52.037 0.191 0.000 0.693 112 A CB 1.168 20.276 19.000 0.180 0.000 1.278 112 A HN 0.643 nan 8.150 nan 0.000 0.408 113 A N 2.502 125.375 122.820 0.087 0.000 2.316 113 A HA 0.830 5.150 4.320 -0.000 0.000 0.284 113 A C -2.279 175.199 177.584 -0.176 0.000 1.115 113 A CA -1.563 50.449 52.037 -0.042 0.000 0.812 113 A CB -0.114 18.881 19.000 -0.009 0.000 1.064 113 A HN 0.632 nan 8.150 nan 0.000 0.489 114 P HA 0.124 nan 4.420 nan 0.000 0.271 114 P C -0.591 176.515 177.300 -0.323 0.000 1.216 114 P CA 0.038 62.825 63.100 -0.522 0.000 0.771 114 P CB 0.868 32.098 31.700 -0.783 0.000 0.864 115 S N 2.155 117.688 115.700 -0.278 0.000 2.695 115 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 115 S C 0.607 175.077 174.600 -0.216 0.000 1.203 115 S CA -0.705 57.380 58.200 -0.191 0.000 1.061 115 S CB -0.333 62.794 63.200 -0.121 0.000 1.152 115 S HN 0.245 nan 8.310 nan 0.000 0.495 116 V N 2.127 121.906 119.914 -0.225 0.000 3.096 116 V HA 0.419 4.538 4.120 -0.000 0.000 0.306 116 V C 0.720 176.679 176.094 -0.226 0.000 1.088 116 V CA -0.258 61.901 62.300 -0.234 0.000 1.129 116 V CB 0.540 32.229 31.823 -0.225 0.000 1.014 116 V HN 0.736 nan 8.190 nan 0.000 0.486 117 T N 3.232 117.623 114.554 -0.272 0.000 3.901 117 T HA 0.140 4.490 4.350 -0.000 0.000 0.222 117 T C -0.668 173.740 174.700 -0.486 0.000 0.853 117 T CA -0.490 61.390 62.100 -0.366 0.000 1.576 117 T CB 0.110 68.739 68.868 -0.399 0.000 0.787 117 T HN 0.674 nan 8.240 nan 0.000 0.612 118 L N 3.046 124.086 121.223 -0.306 0.000 2.638 118 L HA 0.446 4.785 4.340 -0.000 0.000 0.273 118 L C -0.949 175.831 176.870 -0.149 0.000 1.147 118 L CA 0.084 54.815 54.840 -0.182 0.000 0.941 118 L CB -0.766 41.258 42.059 -0.057 0.000 1.251 118 L HN 0.237 nan 8.230 nan 0.000 0.479 119 F N 7.690 127.644 119.950 0.006 0.000 2.410 119 F HA 0.537 5.063 4.527 -0.000 0.000 0.348 119 F C -1.703 174.077 175.800 -0.033 0.000 1.106 119 F CA -2.282 55.710 58.000 -0.013 0.000 1.163 119 F CB 0.462 39.440 39.000 -0.035 0.000 1.129 119 F HN 0.504 nan 8.300 nan 0.000 0.516 120 P HA 0.268 nan 4.420 nan 0.000 0.282 120 P C -2.732 174.479 177.300 -0.148 0.000 1.259 120 P CA -1.884 61.208 63.100 -0.014 0.000 0.826 120 P CB 0.485 32.247 31.700 0.103 0.000 1.064 121 P HA -0.019 nan 4.420 nan 0.000 0.264 121 P C -0.006 177.174 177.300 -0.200 0.000 1.173 121 P CA 0.825 63.688 63.100 -0.395 0.000 0.761 121 P CB -0.018 31.249 31.700 -0.723 0.000 0.794 122 S N 1.593 117.199 115.700 -0.157 0.000 2.565 122 S HA 0.062 4.532 4.470 -0.000 0.000 0.276 122 S C 1.490 176.042 174.600 -0.080 0.000 1.326 122 S CA -0.380 57.756 58.200 -0.107 0.000 1.045 122 S CB 0.581 63.719 63.200 -0.103 0.000 0.918 122 S HN 0.390 nan 8.310 nan 0.000 0.505 123 S N 1.979 117.652 115.700 -0.046 0.000 2.374 123 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 123 S C 1.710 176.294 174.600 -0.026 0.000 1.037 123 S CA 1.268 59.456 58.200 -0.020 0.000 1.024 123 S CB -0.232 62.964 63.200 -0.007 0.000 0.861 123 S HN 0.763 nan 8.310 nan 0.000 0.456 124 E N 0.998 121.176 120.200 -0.037 0.000 1.984 124 E HA -0.201 4.149 4.350 -0.000 0.000 0.203 124 E C 2.140 178.716 176.600 -0.040 0.000 0.998 124 E CA 1.024 57.404 56.400 -0.034 0.000 0.865 124 E CB -0.288 29.390 29.700 -0.038 0.000 0.806 124 E HN 0.430 nan 8.360 nan 0.000 0.504 125 E N 0.322 120.490 120.200 -0.053 0.000 2.276 125 E HA -0.314 4.036 4.350 -0.000 0.000 0.226 125 E C 2.228 178.793 176.600 -0.059 0.000 1.090 125 E CA 1.821 58.185 56.400 -0.060 0.000 0.930 125 E CB -0.342 29.309 29.700 -0.082 0.000 0.791 125 E HN 0.258 nan 8.360 nan 0.000 0.467 126 L N 0.348 121.532 121.223 -0.066 0.000 1.997 126 L HA -0.298 4.041 4.340 -0.000 0.000 0.216 126 L C 2.843 179.703 176.870 -0.017 0.000 1.074 126 L CA 2.101 56.914 54.840 -0.044 0.000 0.763 126 L CB -0.467 41.582 42.059 -0.017 0.000 0.890 126 L HN 0.257 nan 8.230 nan 0.000 0.434 127 Q N -0.393 119.399 119.800 -0.013 0.000 2.135 127 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 127 Q C 1.833 177.826 176.000 -0.012 0.000 0.981 127 Q CA 1.412 57.211 55.803 -0.007 0.000 0.856 127 Q CB -0.408 28.326 28.738 -0.008 0.000 0.902 127 Q HN 0.572 nan 8.270 nan 0.000 0.425 128 A N 2.233 125.040 122.820 -0.021 0.000 2.176 128 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 128 A C 0.294 177.865 177.584 -0.022 0.000 1.327 128 A CA 0.284 52.308 52.037 -0.023 0.000 1.015 128 A CB -1.101 17.881 19.000 -0.029 0.000 0.818 128 A HN 0.536 nan 8.150 nan 0.000 0.500 129 N N -0.429 118.261 118.700 -0.016 0.000 2.678 129 N HA -0.212 4.528 4.740 -0.000 0.000 0.268 129 N C -0.637 174.860 175.510 -0.022 0.000 1.010 129 N CA 1.709 54.751 53.050 -0.012 0.000 0.784 129 N CB -1.170 37.312 38.487 -0.008 0.000 0.905 129 N HN 0.688 nan 8.380 nan 0.000 0.552 130 K N -0.505 119.874 120.400 -0.035 0.000 2.610 130 K HA 0.706 5.026 4.320 -0.000 0.000 0.278 130 K C -1.692 174.850 176.600 -0.096 0.000 0.964 130 K CA -0.192 56.063 56.287 -0.054 0.000 0.859 130 K CB 1.501 33.969 32.500 -0.054 0.000 1.434 130 K HN 0.253 nan 8.250 nan 0.000 0.410 131 A N 1.504 124.246 122.820 -0.129 0.000 2.410 131 A HA 0.542 4.862 4.320 -0.000 0.000 0.289 131 A C -1.110 176.322 177.584 -0.253 0.000 1.200 131 A CA -0.516 51.371 52.037 -0.249 0.000 0.751 131 A CB 0.993 19.831 19.000 -0.271 0.000 1.161 131 A HN 0.424 nan 8.150 nan 0.000 0.459 132 T N 3.773 118.180 114.554 -0.246 0.000 2.842 132 T HA 0.463 4.813 4.350 -0.000 0.000 0.308 132 T C -0.259 174.319 174.700 -0.204 0.000 1.041 132 T CA -0.041 61.959 62.100 -0.165 0.000 0.964 132 T CB 0.194 69.034 68.868 -0.045 0.000 0.972 132 T HN 0.478 nan 8.240 nan 0.000 0.460 133 L N 3.814 124.882 121.223 -0.259 0.000 2.290 133 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 133 L C -0.225 176.592 176.870 -0.089 0.000 1.078 133 L CA -0.755 53.947 54.840 -0.230 0.000 0.815 133 L CB 1.043 42.886 42.059 -0.359 0.000 1.162 133 L HN 0.329 nan 8.230 nan 0.000 0.435 134 V N 2.420 122.349 119.914 0.025 0.000 2.417 134 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 134 V C -0.292 175.866 176.094 0.107 0.000 1.024 134 V CA -0.645 61.639 62.300 -0.028 0.000 0.861 134 V CB 1.692 33.516 31.823 0.001 0.000 0.985 134 V HN 0.856 nan 8.190 nan 0.000 0.436 135 c N 7.334 125.986 118.600 0.086 0.000 2.258 135 c HA 0.510 5.080 4.570 -0.000 0.000 0.321 135 c C -0.130 173.877 174.090 -0.137 0.000 1.168 135 c CA -0.632 55.668 56.329 -0.049 0.000 1.531 135 c CB -0.791 41.591 42.510 -0.214 0.000 2.095 135 c HN 0.826 nan 8.230 nan 0.000 0.449 136 L N 7.151 128.268 121.223 -0.177 0.000 2.290 136 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 136 L C -0.039 176.720 176.870 -0.185 0.000 1.078 136 L CA 0.359 55.108 54.840 -0.152 0.000 0.815 136 L CB 1.027 42.996 42.059 -0.151 0.000 1.162 136 L HN 0.645 nan 8.230 nan 0.000 0.435 137 I N 3.492 123.966 120.570 -0.161 0.000 2.509 137 I HA 0.451 4.621 4.170 -0.000 0.000 0.293 137 I C -0.140 175.850 176.117 -0.211 0.000 1.020 137 I CA -0.182 60.964 61.300 -0.257 0.000 1.088 137 I CB 2.112 39.931 38.000 -0.301 0.000 1.267 137 I HN 0.626 nan 8.210 nan 0.000 0.430 138 S N 1.590 117.118 115.700 -0.287 0.000 2.636 138 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 138 S C -0.987 173.611 174.600 -0.004 0.000 1.159 138 S CA -1.039 57.116 58.200 -0.075 0.000 0.815 138 S CB 1.575 64.769 63.200 -0.010 0.000 1.130 138 S HN 0.698 nan 8.310 nan 0.000 0.471 139 D N 0.469 120.999 120.400 0.216 0.000 2.735 139 D HA -0.115 4.525 4.640 -0.000 0.000 0.235 139 D C -0.508 176.004 176.300 0.354 0.000 1.175 139 D CA 1.745 55.890 54.000 0.240 0.000 0.683 139 D CB -1.548 39.314 40.800 0.103 0.000 1.008 139 D HN 0.589 nan 8.370 nan 0.000 0.416 140 F N -2.456 117.536 119.950 0.069 0.000 2.507 140 F HA 0.484 5.010 4.527 -0.000 0.000 0.325 140 F C 0.915 176.873 175.800 0.264 0.000 1.116 140 F CA -1.567 56.489 58.000 0.094 0.000 0.930 140 F CB 1.217 40.175 39.000 -0.069 0.000 1.146 140 F HN -0.052 nan 8.300 nan 0.000 0.447 141 Y N 3.428 123.888 120.300 0.268 0.000 2.114 141 Y HA 0.214 4.764 4.550 -0.000 0.000 0.284 141 Y C -1.708 174.320 175.900 0.214 0.000 1.119 141 Y CA 0.651 58.876 58.100 0.209 0.000 1.108 141 Y CB -0.809 37.740 38.460 0.150 0.000 0.995 141 Y HN 0.292 nan 8.280 nan 0.000 0.491 142 P HA 0.109 nan 4.420 nan 0.000 0.273 142 P C -0.563 176.500 177.300 -0.396 0.000 1.319 142 P CA 0.420 63.351 63.100 -0.281 0.000 0.885 142 P CB 0.634 32.320 31.700 -0.022 0.000 1.015 143 G N 3.575 111.759 108.800 -1.027 0.000 2.764 143 G HA2 0.345 4.305 3.960 -0.000 0.000 0.278 143 G HA3 0.345 4.305 3.960 -0.000 0.000 0.278 143 G C -0.019 174.396 174.900 -0.808 0.000 0.686 143 G CA 0.146 44.271 45.100 -1.626 0.000 2.105 143 G HN 0.603 nan 8.290 nan 0.000 0.562 144 A N 0.724 123.374 122.820 -0.284 0.000 2.512 144 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 144 A C -0.423 177.297 177.584 0.226 0.000 1.054 144 A CA -0.040 51.965 52.037 -0.052 0.000 0.756 144 A CB 1.149 20.075 19.000 -0.123 0.000 1.293 144 A HN 1.618 nan 8.150 nan 0.000 0.395 145 V N -1.384 118.665 119.914 0.226 0.000 3.096 145 V HA 0.971 5.091 4.120 -0.000 0.000 0.310 145 V C -0.496 175.665 176.094 0.112 0.000 1.438 145 V CA -0.762 61.677 62.300 0.232 0.000 1.042 145 V CB 1.298 33.267 31.823 0.243 0.000 1.069 145 V HN 1.014 nan 8.190 nan 0.000 0.470 146 T N 0.462 115.059 114.554 0.072 0.000 2.921 146 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 146 T C -1.066 173.633 174.700 -0.002 0.000 1.013 146 T CA -0.372 61.750 62.100 0.038 0.000 0.990 146 T CB 1.625 70.510 68.868 0.028 0.000 1.023 146 T HN 0.807 nan 8.240 nan 0.000 0.447 147 V N 2.076 121.993 119.914 0.004 0.000 2.656 147 V HA 0.990 5.110 4.120 -0.000 0.000 0.307 147 V C -0.442 175.653 176.094 0.002 0.000 1.051 147 V CA -0.583 61.689 62.300 -0.047 0.000 0.893 147 V CB 1.655 33.464 31.823 -0.024 0.000 0.999 147 V HN 1.197 nan 8.190 nan 0.000 0.426 148 A N 3.490 126.265 122.820 -0.075 0.000 2.590 148 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 148 A C -2.097 175.482 177.584 -0.009 0.000 1.050 148 A CA -0.671 51.415 52.037 0.081 0.000 0.697 148 A CB 0.884 19.929 19.000 0.075 0.000 1.277 148 A HN 0.681 nan 8.150 nan 0.000 0.411 149 W N 0.666 121.989 121.300 0.040 0.000 2.594 149 W HA 0.779 5.439 4.660 -0.000 0.000 0.365 149 W C -0.003 176.525 176.519 0.015 0.000 1.196 149 W CA -0.511 56.862 57.345 0.047 0.000 1.258 149 W CB 1.294 30.810 29.460 0.094 0.000 1.405 149 W HN 0.589 nan 8.180 nan 0.000 0.640 150 K N 1.159 121.728 120.400 0.281 0.000 2.601 150 K HA 0.596 4.916 4.320 -0.000 0.000 0.249 150 K C -1.020 175.554 176.600 -0.044 0.000 0.966 150 K CA -0.803 55.534 56.287 0.082 0.000 0.827 150 K CB 1.874 34.395 32.500 0.036 0.000 1.178 150 K HN 0.454 nan 8.250 nan 0.000 0.437 151 A N 4.025 126.706 122.820 -0.231 0.000 2.343 151 A HA 0.290 4.610 4.320 -0.000 0.000 0.305 151 A C 0.106 177.454 177.584 -0.393 0.000 1.308 151 A CA 0.208 51.873 52.037 -0.622 0.000 0.949 151 A CB -0.219 18.361 19.000 -0.700 0.000 1.148 151 A HN 0.910 nan 8.150 nan 0.000 0.545 152 D N 1.433 121.672 120.400 -0.268 0.000 3.369 152 D HA -0.220 4.420 4.640 -0.000 0.000 0.217 152 D C 1.558 177.796 176.300 -0.104 0.000 1.532 152 D CA 1.406 55.322 54.000 -0.140 0.000 1.126 152 D CB -1.033 39.673 40.800 -0.156 0.000 0.683 152 D HN 0.502 nan 8.370 nan 0.000 0.827 153 S N 0.057 115.704 115.700 -0.088 0.000 2.392 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 153 S C 1.017 175.575 174.600 -0.069 0.000 1.041 153 S CA 1.657 59.819 58.200 -0.064 0.000 1.100 153 S CB -0.260 62.906 63.200 -0.057 0.000 1.029 153 S HN 0.483 nan 8.310 nan 0.000 0.424 154 S N 3.350 118.994 115.700 -0.092 0.000 2.584 154 S HA 0.314 4.784 4.470 -0.000 0.000 0.270 154 S C -2.117 172.436 174.600 -0.078 0.000 1.346 154 S CA -0.770 57.382 58.200 -0.081 0.000 1.018 154 S CB 0.554 63.698 63.200 -0.094 0.000 0.899 154 S HN 0.376 nan 8.310 nan 0.000 0.542 155 P HA 0.727 nan 4.420 nan 0.000 0.288 155 P C -1.240 176.064 177.300 0.007 0.000 1.300 155 P CA -0.657 62.444 63.100 0.001 0.000 0.910 155 P CB 1.853 33.565 31.700 0.020 0.000 1.256 156 V N 0.367 120.310 119.914 0.048 0.000 3.236 156 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 156 V C -0.186 175.960 176.094 0.086 0.000 1.491 156 V CA -0.489 61.839 62.300 0.047 0.000 1.037 156 V CB 2.328 34.165 31.823 0.024 0.000 1.160 156 V HN 0.542 nan 8.190 nan 0.000 0.453 157 K N 2.422 122.865 120.400 0.072 0.000 2.412 157 K HA 0.488 4.808 4.320 -0.000 0.000 0.202 157 K C 0.710 177.343 176.600 0.056 0.000 1.102 157 K CA 0.586 56.924 56.287 0.084 0.000 1.027 157 K CB 1.119 33.668 32.500 0.081 0.000 0.931 157 K HN 0.858 nan 8.250 nan 0.000 0.557 158 A N 1.762 124.609 122.820 0.045 0.000 2.899 158 A HA 0.269 4.589 4.320 -0.000 0.000 0.290 158 A C 0.905 178.505 177.584 0.027 0.000 1.768 158 A CA 1.149 53.207 52.037 0.036 0.000 1.304 158 A CB -1.359 17.664 19.000 0.038 0.000 0.990 158 A HN 0.501 nan 8.150 nan 0.000 0.596 159 G N 0.639 109.447 108.800 0.014 0.000 2.157 159 G HA2 0.050 4.010 3.960 -0.000 0.000 0.118 159 G HA3 0.050 4.010 3.960 -0.000 0.000 0.118 159 G C -0.283 174.592 174.900 -0.042 0.000 1.032 159 G CA -0.208 44.886 45.100 -0.010 0.000 0.697 159 G HN 1.270 nan 8.290 nan 0.000 0.495 160 V N -0.174 119.736 119.914 -0.007 0.000 2.715 160 V HA 0.916 5.035 4.120 -0.000 0.000 0.310 160 V C -0.494 175.647 176.094 0.079 0.000 1.054 160 V CA -0.988 61.319 62.300 0.011 0.000 0.928 160 V CB 2.075 33.947 31.823 0.082 0.000 1.007 160 V HN 0.212 nan 8.190 nan 0.000 0.437 161 E N 1.481 121.764 120.200 0.138 0.000 2.378 161 E HA 0.351 4.701 4.350 -0.000 0.000 0.282 161 E C -1.230 175.518 176.600 0.247 0.000 0.910 161 E CA -0.323 56.166 56.400 0.148 0.000 0.816 161 E CB 2.168 31.909 29.700 0.067 0.000 1.359 161 E HN 0.735 nan 8.360 nan 0.000 0.397 162 T N 1.586 116.273 114.554 0.222 0.000 2.794 162 T HA 0.399 4.748 4.350 -0.000 0.000 0.280 162 T C 0.757 175.565 174.700 0.179 0.000 0.987 162 T CA -0.552 61.689 62.100 0.235 0.000 0.993 162 T CB 1.386 70.376 68.868 0.204 0.000 0.939 162 T HN 0.480 nan 8.240 nan 0.000 0.449 163 T N 1.107 115.778 114.554 0.194 0.000 2.715 163 T HA 0.404 4.753 4.350 -0.000 0.000 0.320 163 T C 0.275 175.053 174.700 0.131 0.000 1.046 163 T CA -0.471 61.721 62.100 0.153 0.000 0.983 163 T CB 0.205 69.174 68.868 0.169 0.000 1.183 163 T HN 0.525 nan 8.240 nan 0.000 0.522 164 T N 1.799 116.422 114.554 0.114 0.000 2.945 164 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 164 T C -2.430 172.339 174.700 0.116 0.000 1.025 164 T CA -1.194 60.963 62.100 0.095 0.000 1.039 164 T CB 1.190 70.098 68.868 0.067 0.000 1.068 164 T HN 0.483 nan 8.240 nan 0.000 0.497 165 P HA 0.281 nan 4.420 nan 0.000 0.278 165 P C -0.760 176.634 177.300 0.157 0.000 1.270 165 P CA -0.295 62.879 63.100 0.124 0.000 0.800 165 P CB 0.327 31.958 31.700 -0.115 0.000 1.142 166 S N -2.326 113.522 115.700 0.246 0.000 2.581 166 S HA 0.214 4.684 4.470 -0.000 0.000 0.306 166 S C -0.916 173.755 174.600 0.119 0.000 1.080 166 S CA -1.194 57.126 58.200 0.200 0.000 0.925 166 S CB 0.355 63.631 63.200 0.126 0.000 1.128 166 S HN 0.104 nan 8.310 nan 0.000 0.451 167 K N 2.595 122.968 120.400 -0.045 0.000 2.518 167 K HA 0.080 4.400 4.320 -0.000 0.000 0.276 167 K C 0.490 177.020 176.600 -0.117 0.000 0.974 167 K CA 0.543 56.649 56.287 -0.301 0.000 0.986 167 K CB 0.261 32.546 32.500 -0.358 0.000 0.901 167 K HN 0.919 nan 8.250 nan 0.000 0.497 168 Q N -0.026 119.706 119.800 -0.113 0.000 2.433 168 Q HA 0.367 4.707 4.340 -0.000 0.000 0.279 168 Q C 0.687 176.664 176.000 -0.038 0.000 1.105 168 Q CA -0.861 54.921 55.803 -0.035 0.000 0.815 168 Q CB 1.332 30.080 28.738 0.016 0.000 1.403 168 Q HN 0.339 nan 8.270 nan 0.000 0.435 169 S N 1.675 117.366 115.700 -0.014 0.000 2.457 169 S HA -0.298 4.172 4.470 -0.000 0.000 0.269 169 S C 1.294 175.887 174.600 -0.012 0.000 1.139 169 S CA 2.370 60.564 58.200 -0.010 0.000 1.176 169 S CB -0.687 62.515 63.200 0.003 0.000 1.088 169 S HN 0.938 nan 8.310 nan 0.000 0.443 170 N N 0.964 119.662 118.700 -0.004 0.000 2.471 170 N HA -0.032 4.708 4.740 -0.000 0.000 0.205 170 N C 0.171 175.676 175.510 -0.008 0.000 1.251 170 N CA 0.526 53.576 53.050 0.002 0.000 0.843 170 N CB -0.676 37.821 38.487 0.018 0.000 1.044 170 N HN 0.356 nan 8.380 nan 0.000 0.461 171 N N -1.085 117.590 118.700 -0.042 0.000 2.955 171 N HA -0.169 4.571 4.740 -0.000 0.000 0.230 171 N C -0.613 174.819 175.510 -0.130 0.000 0.891 171 N CA 1.171 54.177 53.050 -0.072 0.000 1.002 171 N CB -0.757 37.724 38.487 -0.011 0.000 1.063 171 N HN 0.439 nan 8.380 nan 0.000 0.601 172 K N -0.504 119.845 120.400 -0.085 0.000 2.132 172 K HA 0.516 4.836 4.320 -0.000 0.000 0.241 172 K C 0.028 176.502 176.600 -0.210 0.000 1.000 172 K CA -0.313 55.928 56.287 -0.077 0.000 0.911 172 K CB 0.452 33.023 32.500 0.118 0.000 1.093 172 K HN 0.024 nan 8.250 nan 0.000 0.460 173 Y N -0.174 120.023 120.300 -0.171 0.000 2.408 173 Y HA 0.646 5.196 4.550 -0.000 0.000 0.324 173 Y C -0.159 175.849 175.900 0.181 0.000 1.302 173 Y CA -0.682 57.262 58.100 -0.259 0.000 1.384 173 Y CB 1.528 39.526 38.460 -0.771 0.000 1.367 173 Y HN 0.500 nan 8.280 nan 0.000 0.525 174 A N 0.267 123.404 122.820 0.527 0.000 2.534 174 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 174 A C -1.581 176.226 177.584 0.371 0.000 1.054 174 A CA -0.058 52.342 52.037 0.606 0.000 0.858 174 A CB 0.137 19.318 19.000 0.303 0.000 1.333 174 A HN 1.046 nan 8.150 nan 0.000 0.391 175 A N 1.165 124.175 122.820 0.318 0.000 2.485 175 A HA 1.012 5.332 4.320 -0.000 0.000 0.292 175 A C -0.026 177.626 177.584 0.114 0.000 1.147 175 A CA 0.013 52.176 52.037 0.211 0.000 0.750 175 A CB 1.428 20.572 19.000 0.240 0.000 1.331 175 A HN 2.232 nan 8.150 nan 0.000 0.419 176 S N -0.282 115.499 115.700 0.135 0.000 2.542 176 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 176 S C -0.240 174.450 174.600 0.150 0.000 1.089 176 S CA -0.233 58.018 58.200 0.085 0.000 0.961 176 S CB 1.551 64.806 63.200 0.091 0.000 1.062 176 S HN 1.492 nan 8.310 nan 0.000 0.483 177 S N 0.657 116.403 115.700 0.078 0.000 2.704 177 S HA 0.824 5.293 4.470 -0.000 0.000 0.305 177 S C -1.840 172.878 174.600 0.197 0.000 1.107 177 S CA -0.544 57.834 58.200 0.296 0.000 0.993 177 S CB 0.764 64.217 63.200 0.421 0.000 1.110 177 S HN 0.705 nan 8.310 nan 0.000 0.534 178 Y N 0.563 121.043 120.300 0.299 0.000 2.441 178 Y HA 0.552 5.101 4.550 -0.000 0.000 0.334 178 Y C -1.050 174.694 175.900 -0.260 0.000 1.061 178 Y CA -0.838 57.293 58.100 0.051 0.000 1.032 178 Y CB 1.941 40.411 38.460 0.017 0.000 1.266 178 Y HN 0.552 nan 8.280 nan 0.000 0.441 179 L N 3.504 124.458 121.223 -0.449 0.000 2.417 179 L HA 0.571 4.911 4.340 -0.000 0.000 0.259 179 L C -0.871 175.796 176.870 -0.338 0.000 1.023 179 L CA -0.352 54.080 54.840 -0.680 0.000 0.901 179 L CB 0.622 41.814 42.059 -1.445 0.000 1.227 179 L HN 0.502 nan 8.230 nan 0.000 0.454 180 S N 4.714 120.310 115.700 -0.173 0.000 2.545 180 S HA 0.752 5.222 4.470 -0.000 0.000 0.275 180 S C 0.003 174.547 174.600 -0.094 0.000 1.299 180 S CA -0.303 57.827 58.200 -0.117 0.000 1.048 180 S CB 1.072 64.230 63.200 -0.070 0.000 0.938 180 S HN 0.541 nan 8.310 nan 0.000 0.496 181 L N 1.067 122.235 121.223 -0.091 0.000 2.205 181 L HA 0.656 4.996 4.340 -0.000 0.000 0.242 181 L C 0.156 177.016 176.870 -0.016 0.000 1.115 181 L CA -0.978 53.845 54.840 -0.027 0.000 0.987 181 L CB 1.567 43.620 42.059 -0.010 0.000 1.568 181 L HN 0.657 nan 8.230 nan 0.000 0.450 182 T N -3.697 110.871 114.554 0.023 0.000 2.823 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 182 T C -2.353 172.376 174.700 0.049 0.000 0.998 182 T CA -1.997 60.115 62.100 0.021 0.000 0.994 182 T CB 1.810 70.693 68.868 0.025 0.000 0.960 182 T HN 0.198 nan 8.240 nan 0.000 0.448 183 P HA -0.151 nan 4.420 nan 0.000 0.218 183 P C 1.189 178.567 177.300 0.130 0.000 1.146 183 P CA 1.060 64.220 63.100 0.099 0.000 0.820 183 P CB 0.232 31.966 31.700 0.058 0.000 0.778 184 E N -0.662 119.575 120.200 0.061 0.000 2.158 184 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 184 E C 1.974 178.566 176.600 -0.014 0.000 0.982 184 E CA 0.575 56.986 56.400 0.019 0.000 0.823 184 E CB -0.176 29.523 29.700 -0.002 0.000 0.766 184 E HN 0.275 nan 8.360 nan 0.000 0.468 185 Q N -0.264 119.544 119.800 0.014 0.000 2.224 185 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 185 Q C 1.794 177.837 176.000 0.071 0.000 0.970 185 Q CA 1.066 56.852 55.803 -0.029 0.000 0.865 185 Q CB -0.214 28.573 28.738 0.081 0.000 0.922 185 Q HN 0.550 nan 8.270 nan 0.000 0.445 186 W N 1.690 122.924 121.300 -0.111 0.000 2.388 186 W HA -0.154 4.506 4.660 -0.000 0.000 0.294 186 W C 1.692 178.164 176.519 -0.077 0.000 1.212 186 W CA 0.808 58.047 57.345 -0.177 0.000 1.271 186 W CB 0.156 29.506 29.460 -0.184 0.000 1.126 186 W HN 0.034 nan 8.180 nan 0.000 0.535 187 K N 0.721 121.022 120.400 -0.165 0.000 1.965 187 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 187 K C 2.424 178.888 176.600 -0.226 0.000 1.042 187 K CA 2.341 58.475 56.287 -0.255 0.000 0.950 187 K CB -0.590 31.846 32.500 -0.107 0.000 0.733 187 K HN 0.107 nan 8.250 nan 0.000 0.441 188 S N 1.135 116.731 115.700 -0.173 0.000 2.470 188 S HA -0.230 4.240 4.470 -0.000 0.000 0.255 188 S C 0.660 175.226 174.600 -0.057 0.000 1.058 188 S CA 1.214 59.324 58.200 -0.151 0.000 1.310 188 S CB -1.567 61.485 63.200 -0.248 0.000 1.222 188 S HN 0.348 nan 8.310 nan 0.000 0.431 189 H N 2.579 121.680 119.070 0.051 0.000 3.237 189 H HA 0.187 4.742 4.556 -0.000 0.000 0.270 189 H C 0.971 176.311 175.328 0.019 0.000 0.900 189 H CA 0.329 56.402 56.048 0.042 0.000 1.415 189 H CB -0.042 29.743 29.762 0.038 0.000 1.484 189 H HN 0.550 nan 8.280 nan 0.000 0.540 190 K N 1.705 122.156 120.400 0.084 0.000 2.616 190 K HA -0.032 4.288 4.320 -0.000 0.000 0.192 190 K C -0.138 176.481 176.600 0.032 0.000 1.031 190 K CA 0.303 56.594 56.287 0.007 0.000 1.004 190 K CB 0.328 32.827 32.500 -0.002 0.000 0.810 190 K HN 0.520 nan 8.250 nan 0.000 0.497 191 S N -0.820 114.946 115.700 0.110 0.000 2.560 191 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 191 S C -2.110 172.628 174.600 0.230 0.000 1.141 191 S CA -0.892 57.403 58.200 0.159 0.000 0.902 191 S CB 0.543 63.783 63.200 0.068 0.000 1.104 191 S HN 0.111 nan 8.310 nan 0.000 0.454 192 Y N 2.007 122.423 120.300 0.193 0.000 2.421 192 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 192 Y C 0.120 176.187 175.900 0.279 0.000 0.996 192 Y CA -0.362 57.912 58.100 0.290 0.000 1.046 192 Y CB 2.512 41.244 38.460 0.454 0.000 1.226 192 Y HN 0.857 nan 8.280 nan 0.000 0.445 193 S N 0.797 116.718 115.700 0.369 0.000 2.570 193 S HA 0.655 5.124 4.470 -0.000 0.000 0.286 193 S C -1.167 173.503 174.600 0.117 0.000 1.099 193 S CA -0.883 57.446 58.200 0.215 0.000 0.913 193 S CB 1.658 64.910 63.200 0.086 0.000 1.085 193 S HN 0.790 nan 8.310 nan 0.000 0.480 194 c N 2.177 120.651 118.600 -0.209 0.000 2.303 194 c HA 0.645 5.215 4.570 -0.000 0.000 0.326 194 c C -0.331 173.473 174.090 -0.476 0.000 1.285 194 c CA -0.107 55.753 56.329 -0.782 0.000 1.675 194 c CB 0.233 42.100 42.510 -1.073 0.000 2.289 194 c HN 1.001 nan 8.230 nan 0.000 0.512 195 Q N 3.796 123.320 119.800 -0.460 0.000 2.368 195 Q HA 0.548 4.888 4.340 -0.000 0.000 0.263 195 Q C -0.471 175.385 176.000 -0.239 0.000 1.009 195 Q CA -0.397 55.250 55.803 -0.260 0.000 0.818 195 Q CB 1.500 30.144 28.738 -0.155 0.000 1.239 195 Q HN 0.845 nan 8.270 nan 0.000 0.464 196 V N 1.475 121.269 119.914 -0.200 0.000 2.192 196 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 196 V C -0.052 175.997 176.094 -0.075 0.000 1.155 196 V CA -0.642 61.561 62.300 -0.162 0.000 1.005 196 V CB 0.389 32.078 31.823 -0.223 0.000 1.201 196 V HN 0.610 nan 8.190 nan 0.000 0.468 197 T N 4.368 118.903 114.554 -0.033 0.000 2.930 197 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 197 T C -0.154 174.611 174.700 0.109 0.000 1.045 197 T CA 0.575 62.687 62.100 0.019 0.000 1.134 197 T CB 0.035 68.908 68.868 0.008 0.000 0.961 197 T HN 0.959 nan 8.240 nan 0.000 0.545 198 H N 2.228 121.290 119.070 -0.013 0.000 3.273 198 H HA 0.085 4.641 4.556 -0.000 0.000 0.312 198 H C -0.696 174.650 175.328 0.029 0.000 1.301 198 H CA -0.268 55.791 56.048 0.019 0.000 1.578 198 H CB 0.396 30.176 29.762 0.029 0.000 2.161 198 H HN 0.736 nan 8.280 nan 0.000 0.399 199 E N 3.687 123.689 120.200 -0.330 0.000 2.596 199 E HA -0.177 4.173 4.350 -0.000 0.000 0.272 199 E C 1.039 177.591 176.600 -0.080 0.000 1.039 199 E CA 1.363 57.609 56.400 -0.255 0.000 0.804 199 E CB -1.846 27.663 29.700 -0.317 0.000 1.373 199 E HN 1.212 nan 8.360 nan 0.000 0.404 200 G N -0.392 108.381 108.800 -0.046 0.000 2.417 200 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.233 200 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.233 200 G C 0.300 175.203 174.900 0.004 0.000 1.103 200 G CA 0.846 45.937 45.100 -0.016 0.000 0.647 200 G HN 1.165 nan 8.290 nan 0.000 0.512 201 S N 1.335 117.050 115.700 0.024 0.000 2.452 201 S HA 0.700 5.169 4.470 -0.000 0.000 0.284 201 S C 0.131 174.756 174.600 0.042 0.000 1.171 201 S CA 0.624 58.845 58.200 0.034 0.000 1.064 201 S CB 1.896 65.126 63.200 0.051 0.000 0.967 201 S HN 0.670 nan 8.310 nan 0.000 0.484 202 T N 2.125 116.687 114.554 0.013 0.000 2.923 202 T HA 0.660 5.010 4.350 -0.000 0.000 0.281 202 T C -0.519 174.165 174.700 -0.027 0.000 0.995 202 T CA -0.757 61.340 62.100 -0.005 0.000 0.985 202 T CB 1.213 70.070 68.868 -0.018 0.000 1.114 202 T HN 0.655 nan 8.240 nan 0.000 0.548 203 V N 1.340 121.219 119.914 -0.058 0.000 2.559 203 V HA 0.342 4.462 4.120 -0.000 0.000 0.289 203 V C -0.500 175.531 176.094 -0.104 0.000 1.036 203 V CA -0.722 61.530 62.300 -0.080 0.000 0.887 203 V CB 1.437 33.196 31.823 -0.106 0.000 1.022 203 V HN 0.923 nan 8.190 nan 0.000 0.442 204 E N 4.627 124.777 120.200 -0.084 0.000 2.028 204 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 204 E C -0.490 176.065 176.600 -0.076 0.000 0.962 204 E CA -0.588 55.757 56.400 -0.090 0.000 0.784 204 E CB 0.669 30.333 29.700 -0.060 0.000 1.114 204 E HN 0.485 nan 8.360 nan 0.000 0.414 205 K N 2.749 123.087 120.400 -0.104 0.000 2.258 205 K HA 0.267 4.587 4.320 -0.000 0.000 0.284 205 K C -0.448 176.141 176.600 -0.019 0.000 1.051 205 K CA -0.154 56.090 56.287 -0.073 0.000 0.923 205 K CB 1.717 34.151 32.500 -0.110 0.000 1.046 205 K HN 0.400 nan 8.250 nan 0.000 0.474 206 T N 0.994 115.565 114.554 0.027 0.000 2.924 206 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 206 T C -0.520 174.254 174.700 0.124 0.000 1.045 206 T CA -0.822 61.335 62.100 0.096 0.000 1.015 206 T CB 1.751 70.670 68.868 0.086 0.000 1.103 206 T HN 0.455 nan 8.240 nan 0.000 0.496 207 V N -1.643 118.395 119.914 0.206 0.000 3.048 207 V HA 1.014 5.134 4.120 -0.000 0.000 0.303 207 V C -0.899 175.374 176.094 0.299 0.000 1.214 207 V CA -1.189 61.246 62.300 0.225 0.000 0.984 207 V CB 1.258 33.228 31.823 0.244 0.000 1.054 207 V HN 1.231 nan 8.190 nan 0.000 0.430 208 A N 3.175 126.127 122.820 0.220 0.000 2.387 208 A HA 1.027 5.347 4.320 -0.000 0.000 0.298 208 A C -1.910 175.683 177.584 0.014 0.000 1.165 208 A CA -1.658 50.438 52.037 0.098 0.000 0.814 208 A CB 1.081 20.099 19.000 0.030 0.000 1.357 208 A HN 0.695 nan 8.150 nan 0.000 0.443 209 P HA -0.107 nan 4.420 nan 0.000 0.215 209 P C 0.699 177.981 177.300 -0.029 0.000 1.163 209 P CA 1.890 64.730 63.100 -0.434 0.000 0.894 209 P CB -0.258 31.066 31.700 -0.627 0.000 0.791 210 T N 0.000 114.534 114.554 -0.033 0.000 3.816 210 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 210 T CA 0.000 62.111 62.100 0.018 0.000 1.349 210 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658