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 1bui_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGKPQVEPKK cXPGXVVGGc VAHPHSWPWQ VSLRTRFGMH FcGGTLISPE DATA SEQUENCE WVLTAAHcLR PSSYKVILGA HQEVNLEPHV QEIEVSRLFL EPTRXXXXXX DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGETQGXXTF DATA SEQUENCE GAGLLKEAQL PVIENKVcNE FLNGRVQSTE LcAHLAGTDS cQGDSGGPLV DATA SEQUENCE cFEKDKYILQ GVTSWGLXGc RPNKPGVYVR VSRFVTWIEG VMRNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.146 174.090 0.092 0.000 1.270 1 c CA 0.000 56.393 56.329 0.107 0.000 1.963 1 c CB 0.000 42.527 42.510 0.028 0.000 2.134 2 G N 2.030 110.874 108.800 0.074 0.000 2.166 2 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 2 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 2 G C -0.205 174.962 174.900 0.445 0.000 0.986 2 G CA 0.852 45.959 45.100 0.012 0.000 0.683 2 G HN 1.118 nan 8.290 nan 0.000 0.527 3 K N 0.969 121.644 120.400 0.459 0.000 2.540 3 K HA 0.384 4.704 4.320 -0.000 0.000 0.218 3 K C -2.668 174.104 176.600 0.287 0.000 1.017 3 K CA -1.841 54.666 56.287 0.367 0.000 1.029 3 K CB 2.041 34.668 32.500 0.212 0.000 1.348 3 K HN 0.074 nan 8.250 nan 0.000 0.508 4 P HA -0.018 nan 4.420 nan 0.000 0.269 4 P C 0.173 177.447 177.300 -0.043 0.000 1.215 4 P CA -0.152 62.913 63.100 -0.058 0.000 0.780 4 P CB 0.708 32.237 31.700 -0.285 0.000 0.898 5 Q N 0.308 120.055 119.800 -0.089 0.000 2.319 5 Q HA 0.190 4.530 4.340 -0.000 0.000 0.202 5 Q C 0.037 175.977 176.000 -0.100 0.000 0.896 5 Q CA 0.208 55.971 55.803 -0.067 0.000 0.942 5 Q CB 0.499 29.204 28.738 -0.056 0.000 1.083 5 Q HN 0.244 nan 8.270 nan 0.000 0.510 6 V N 0.900 120.723 119.914 -0.151 0.000 2.841 6 V HA 0.255 4.375 4.120 -0.000 0.000 0.310 6 V C -1.116 174.862 176.094 -0.192 0.000 1.090 6 V CA -0.778 61.422 62.300 -0.166 0.000 0.930 6 V CB 2.383 34.093 31.823 -0.189 0.000 1.014 6 V HN -0.015 nan 8.190 nan 0.000 0.425 7 E N 6.046 126.162 120.200 -0.140 0.000 2.257 7 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 7 E C -2.473 174.051 176.600 -0.128 0.000 1.049 7 E CA -1.701 54.622 56.400 -0.129 0.000 0.876 7 E CB 0.879 30.537 29.700 -0.070 0.000 1.035 7 E HN 0.510 nan 8.360 nan 0.000 0.419 8 P HA -0.094 nan 4.420 nan 0.000 0.262 8 P C -0.152 176.960 177.300 -0.315 0.000 1.182 8 P CA 0.447 63.209 63.100 -0.563 0.000 0.761 8 P CB 0.339 31.498 31.700 -0.902 0.000 0.795 9 K N 4.767 124.900 120.400 -0.445 0.000 2.278 9 K HA 0.091 4.411 4.320 -0.000 0.000 0.289 9 K C -0.225 176.300 176.600 -0.124 0.000 1.080 9 K CA -0.246 55.767 56.287 -0.458 0.000 0.934 9 K CB 0.053 31.967 32.500 -0.977 0.000 1.093 9 K HN 0.301 nan 8.250 nan 0.000 0.459 10 K N 3.075 123.492 120.400 0.027 0.000 2.258 10 K HA 0.209 4.529 4.320 -0.000 0.000 0.264 10 K C -0.109 176.599 176.600 0.180 0.000 1.007 10 K CA -0.490 55.958 56.287 0.268 0.000 0.941 10 K CB 0.631 33.306 32.500 0.291 0.000 0.966 10 K HN 0.865 nan 8.250 nan 0.000 0.480 17 V N 1.190 121.132 119.914 0.047 0.000 2.709 17 V HA 0.844 4.964 4.120 -0.000 0.000 0.308 17 V C 0.743 176.854 176.094 0.029 0.000 1.062 17 V CA 0.386 62.710 62.300 0.040 0.000 0.901 17 V CB 1.490 33.337 31.823 0.039 0.000 1.003 17 V HN 1.822 nan 8.190 nan 0.000 0.425 18 G N 2.878 111.692 108.800 0.023 0.000 2.149 18 G HA2 0.055 4.015 3.960 -0.000 0.000 0.235 18 G HA3 0.055 4.015 3.960 -0.000 0.000 0.235 18 G C 0.247 175.157 174.900 0.016 0.000 1.018 18 G CA 0.138 45.248 45.100 0.016 0.000 0.728 18 G HN 1.588 nan 8.290 nan 0.000 0.508 19 G N -1.523 107.291 108.800 0.023 0.000 2.659 19 G HA2 0.699 4.659 3.960 -0.000 0.000 0.296 19 G HA3 0.699 4.659 3.960 -0.000 0.000 0.296 19 G C 0.439 175.358 174.900 0.032 0.000 1.369 19 G CA 0.252 45.370 45.100 0.030 0.000 0.937 19 G HN 1.559 nan 8.290 nan 0.000 0.485 20 c N -0.326 118.297 118.600 0.038 0.000 2.649 20 c HA 0.672 5.242 4.570 -0.000 0.000 0.377 20 c C 1.152 175.258 174.090 0.027 0.000 1.321 20 c CA -0.940 55.406 56.329 0.029 0.000 2.368 20 c CB 0.631 43.153 42.510 0.020 0.000 2.597 20 c HN 0.623 nan 8.230 nan 0.000 0.678 21 V N 3.100 123.027 119.914 0.021 0.000 2.555 21 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 21 V C 0.997 177.108 176.094 0.027 0.000 1.044 21 V CA 0.800 63.114 62.300 0.023 0.000 1.026 21 V CB 0.463 32.305 31.823 0.031 0.000 0.981 21 V HN 1.372 nan 8.190 nan 0.000 0.480 22 A N 5.326 128.181 122.820 0.058 0.000 2.346 22 A HA 0.373 4.693 4.320 -0.000 0.000 0.252 22 A C 0.077 177.683 177.584 0.038 0.000 1.089 22 A CA -0.213 51.835 52.037 0.018 0.000 0.797 22 A CB -0.055 19.007 19.000 0.104 0.000 1.047 22 A HN 1.001 nan 8.150 nan 0.000 0.494 23 H N 0.762 119.754 119.070 -0.131 0.000 2.764 23 H HA 0.191 4.747 4.556 -0.000 0.000 0.341 23 H C -2.141 172.942 175.328 -0.407 0.000 1.072 23 H CA -1.269 54.655 56.048 -0.207 0.000 1.444 23 H CB 0.204 29.824 29.762 -0.237 0.000 1.458 23 H HN 0.415 nan 8.280 nan 0.000 0.572 24 P HA -0.106 nan 4.420 nan 0.000 0.261 24 P C -0.673 176.355 177.300 -0.454 0.000 1.173 24 P CA 0.703 63.239 63.100 -0.941 0.000 0.760 24 P CB 0.156 31.528 31.700 -0.547 0.000 0.783 25 H N 0.199 119.038 119.070 -0.385 0.000 2.776 25 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 25 H C 0.813 175.904 175.328 -0.395 0.000 1.161 25 H CA 0.983 56.860 56.048 -0.285 0.000 1.147 25 H CB -2.337 27.309 29.762 -0.192 0.000 1.366 25 H HN 0.411 nan 8.280 nan 0.000 0.397 26 S N -2.234 113.165 115.700 -0.503 0.000 2.575 26 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 26 S C 0.301 174.117 174.600 -1.306 0.000 0.966 26 S CA -0.160 57.547 58.200 -0.822 0.000 0.911 26 S CB 0.104 62.773 63.200 -0.885 0.000 0.780 26 S HN 0.532 nan 8.310 nan 0.000 0.514 27 W N 1.351 122.267 121.300 -0.640 0.000 2.036 27 W HA 0.418 5.078 4.660 -0.000 0.000 0.294 27 W C -2.599 173.310 176.519 -1.016 0.000 0.948 27 W CA -2.086 54.624 57.345 -1.057 0.000 1.774 27 W CB 1.126 30.164 29.460 -0.703 0.000 1.950 27 W HN 0.099 nan 8.180 nan 0.000 0.384 28 P HA -0.204 nan 4.420 nan 0.000 0.221 28 P C 1.077 178.284 177.300 -0.154 0.000 1.145 28 P CA 1.759 64.654 63.100 -0.341 0.000 0.795 28 P CB -0.025 31.549 31.700 -0.210 0.000 0.775 29 W N -1.277 120.108 121.300 0.142 0.000 2.770 29 W HA 0.236 4.896 4.660 -0.000 0.000 0.256 29 W C 0.600 177.185 176.519 0.111 0.000 1.291 29 W CA -0.346 57.071 57.345 0.120 0.000 1.396 29 W CB -1.608 27.919 29.460 0.111 0.000 1.114 29 W HN -0.170 nan 8.180 nan 0.000 0.637 30 Q N 2.428 122.231 119.800 0.005 0.000 2.255 30 Q HA 0.225 4.565 4.340 -0.000 0.000 0.280 30 Q C -0.505 175.596 176.000 0.168 0.000 1.068 30 Q CA 0.302 56.145 55.803 0.067 0.000 0.911 30 Q CB 0.634 29.305 28.738 -0.111 0.000 1.157 30 Q HN 0.143 nan 8.270 nan 0.000 0.380 31 V N 2.901 122.944 119.914 0.214 0.000 3.096 31 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 31 V C -0.500 175.756 176.094 0.271 0.000 1.103 31 V CA -0.745 61.682 62.300 0.212 0.000 1.016 31 V CB 2.121 34.037 31.823 0.155 0.000 1.090 31 V HN 0.779 nan 8.190 nan 0.000 0.449 32 S N 1.857 117.634 115.700 0.129 0.000 2.672 32 S HA 0.645 5.114 4.470 -0.000 0.000 0.291 32 S C -1.157 173.447 174.600 0.007 0.000 1.145 32 S CA -0.624 57.583 58.200 0.011 0.000 1.013 32 S CB 0.646 63.516 63.200 -0.549 0.000 1.017 32 S HN 0.566 nan 8.310 nan 0.000 0.487 33 L N 5.132 126.340 121.223 -0.025 0.000 2.326 33 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 33 L C 0.512 177.290 176.870 -0.154 0.000 1.092 33 L CA -0.582 54.130 54.840 -0.215 0.000 0.810 33 L CB 0.912 42.615 42.059 -0.593 0.000 1.153 33 L HN 0.600 nan 8.230 nan 0.000 0.439 34 R N 0.752 121.425 120.500 0.288 0.000 2.744 34 R HA 0.451 4.791 4.340 -0.000 0.000 0.279 34 R C -0.473 176.179 176.300 0.587 0.000 0.977 34 R CA -0.787 55.617 56.100 0.506 0.000 0.906 34 R CB 2.313 32.730 30.300 0.195 0.000 1.197 34 R HN 0.699 nan 8.270 nan 0.000 0.463 35 T N -1.177 113.618 114.554 0.401 0.000 2.828 35 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 35 T C 1.398 176.143 174.700 0.075 0.000 1.019 35 T CA -0.759 61.395 62.100 0.088 0.000 1.031 35 T CB 1.433 70.243 68.868 -0.096 0.000 1.001 35 T HN 0.514 nan 8.240 nan 0.000 0.531 36 R N 0.087 120.594 120.500 0.013 0.000 2.168 36 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 36 R C 1.838 178.211 176.300 0.122 0.000 1.123 36 R CA 2.288 58.417 56.100 0.048 0.000 0.928 36 R CB -0.989 29.320 30.300 0.014 0.000 0.873 36 R HN 0.805 nan 8.270 nan 0.000 0.434 37 F N 0.146 120.080 119.950 -0.025 0.000 2.315 37 F HA 0.292 4.819 4.527 0.000 0.000 0.284 37 F C 1.341 177.140 175.800 -0.001 0.000 1.049 37 F CA 0.670 58.661 58.000 -0.015 0.000 1.323 37 F CB -0.771 38.214 39.000 -0.025 0.000 1.113 37 F HN 0.125 nan 8.300 nan 0.000 0.544 38 G N 1.029 109.870 108.800 0.070 0.000 2.716 38 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 38 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 38 G C -0.148 174.749 174.900 -0.005 0.000 1.224 38 G CA -0.014 45.079 45.100 -0.012 0.000 0.891 38 G HN 0.371 nan 8.290 nan 0.000 0.561 39 M N -0.923 118.688 119.600 0.019 0.000 2.248 39 M HA 0.445 4.925 4.480 -0.000 0.000 0.215 39 M C 0.843 177.296 176.300 0.255 0.000 1.103 39 M CA -0.753 54.589 55.300 0.070 0.000 1.154 39 M CB -0.272 32.321 32.600 -0.011 0.000 1.218 39 M HN 0.620 nan 8.290 nan 0.000 0.623 40 H N -0.573 118.531 119.070 0.056 0.000 3.077 40 H HA 0.017 4.573 4.556 -0.000 0.000 0.361 40 H C -0.489 175.007 175.328 0.281 0.000 1.195 40 H CA 1.496 57.578 56.048 0.057 0.000 1.389 40 H CB 0.296 30.001 29.762 -0.095 0.000 1.323 40 H HN 0.774 nan 8.280 nan 0.000 0.606 41 F N -1.720 118.040 119.950 -0.318 0.000 2.628 41 F HA 0.250 4.777 4.527 0.000 0.000 0.426 41 F C -0.874 174.729 175.800 -0.329 0.000 0.863 41 F CA -0.562 57.290 58.000 -0.246 0.000 0.867 41 F CB 0.159 39.124 39.000 -0.059 0.000 1.235 41 F HN 0.377 nan 8.300 nan 0.000 0.569 42 c N 1.454 119.417 118.600 -1.061 0.000 2.985 42 c HA 0.833 5.403 4.570 -0.000 0.000 0.314 42 c C 0.742 174.659 174.090 -0.289 0.000 1.215 42 c CA -0.305 55.650 56.329 -0.623 0.000 1.414 42 c CB 1.024 43.225 42.510 -0.515 0.000 1.842 42 c HN 0.803 nan 8.230 nan 0.000 0.477 43 G N 0.449 109.243 108.800 -0.011 0.000 2.557 43 G HA2 0.845 4.805 3.960 -0.000 0.000 0.302 43 G HA3 0.845 4.805 3.960 -0.000 0.000 0.302 43 G C -0.260 174.699 174.900 0.100 0.000 1.311 43 G CA 0.117 45.336 45.100 0.199 0.000 1.030 43 G HN 1.375 nan 8.290 nan 0.000 0.509 44 G N -2.329 106.556 108.800 0.142 0.000 2.506 44 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 44 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 44 G C -1.297 173.705 174.900 0.171 0.000 1.425 44 G CA -0.407 44.769 45.100 0.127 0.000 0.788 44 G HN 0.723 nan 8.290 nan 0.000 0.490 45 T N 0.609 115.268 114.554 0.176 0.000 2.807 45 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 45 T C -0.554 174.274 174.700 0.214 0.000 0.993 45 T CA -0.400 61.832 62.100 0.221 0.000 0.970 45 T CB 1.797 70.764 68.868 0.165 0.000 0.950 45 T HN 0.582 nan 8.240 nan 0.000 0.441 46 L N 5.001 126.382 121.223 0.264 0.000 2.363 46 L HA 0.294 4.634 4.340 -0.000 0.000 0.286 46 L C 0.740 177.731 176.870 0.202 0.000 1.106 46 L CA -0.053 54.923 54.840 0.228 0.000 0.859 46 L CB -0.386 41.816 42.059 0.239 0.000 1.223 46 L HN 0.607 nan 8.230 nan 0.000 0.446 47 I N 2.082 122.755 120.570 0.172 0.000 2.876 47 I HA 0.102 4.272 4.170 -0.000 0.000 0.264 47 I C 0.952 177.135 176.117 0.110 0.000 1.204 47 I CA 0.722 62.091 61.300 0.115 0.000 1.485 47 I CB -0.770 37.291 38.000 0.101 0.000 1.103 47 I HN 0.691 nan 8.210 nan 0.000 0.446 48 S N -1.386 114.416 115.700 0.170 0.000 2.615 48 S HA 0.363 4.833 4.470 -0.000 0.000 0.268 48 S C -2.234 172.474 174.600 0.180 0.000 1.146 48 S CA -0.575 57.725 58.200 0.167 0.000 0.818 48 S CB 1.545 64.867 63.200 0.204 0.000 1.111 48 S HN -0.265 nan 8.310 nan 0.000 0.465 49 P HA 0.027 nan 4.420 nan 0.000 0.219 49 P C 0.292 177.644 177.300 0.086 0.000 1.146 49 P CA 1.175 64.342 63.100 0.113 0.000 0.808 49 P CB 0.142 31.897 31.700 0.092 0.000 0.779 50 E N -3.677 116.583 120.200 0.099 0.000 2.562 50 E HA 0.075 4.425 4.350 -0.000 0.000 0.214 50 E C -0.436 176.005 176.600 -0.266 0.000 0.979 50 E CA -0.120 56.233 56.400 -0.077 0.000 1.002 50 E CB 0.302 29.914 29.700 -0.147 0.000 1.048 50 E HN 0.258 nan 8.360 nan 0.000 0.488 51 W N 0.648 121.959 121.300 0.018 0.000 2.785 51 W HA 0.472 5.132 4.660 -0.000 0.000 0.333 51 W C -0.654 175.889 176.519 0.040 0.000 1.062 51 W CA -0.633 56.717 57.345 0.008 0.000 1.233 51 W CB 1.472 30.900 29.460 -0.053 0.000 1.413 51 W HN -0.359 nan 8.180 nan 0.000 0.489 52 V N 4.190 124.280 119.914 0.292 0.000 2.709 52 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 52 V C -1.020 175.214 176.094 0.232 0.000 1.062 52 V CA -1.065 61.365 62.300 0.216 0.000 0.901 52 V CB 1.686 33.599 31.823 0.149 0.000 1.003 52 V HN 0.390 nan 8.190 nan 0.000 0.425 53 L N 3.842 125.184 121.223 0.199 0.000 2.325 53 L HA 0.910 5.250 4.340 -0.000 0.000 0.278 53 L C 0.024 176.987 176.870 0.155 0.000 1.023 53 L CA 0.935 55.894 54.840 0.197 0.000 0.811 53 L CB 1.940 44.110 42.059 0.186 0.000 1.249 53 L HN 0.889 nan 8.230 nan 0.000 0.431 54 T N 2.653 117.291 114.554 0.141 0.000 2.618 54 T HA 0.795 5.145 4.350 -0.000 0.000 0.293 54 T C -1.508 173.243 174.700 0.085 0.000 1.093 54 T CA -0.071 62.084 62.100 0.091 0.000 1.061 54 T CB 1.093 69.982 68.868 0.035 0.000 1.498 54 T HN 0.845 nan 8.240 nan 0.000 0.494 55 A N 0.687 123.541 122.820 0.057 0.000 2.274 55 A HA 0.724 5.044 4.320 -0.000 0.000 0.309 55 A C 1.361 178.976 177.584 0.052 0.000 1.226 55 A CA 0.214 52.308 52.037 0.095 0.000 0.853 55 A CB 0.386 19.475 19.000 0.148 0.000 1.146 55 A HN 1.151 nan 8.150 nan 0.000 0.518 56 A N 1.928 124.800 122.820 0.087 0.000 1.978 56 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 56 A C 1.769 179.404 177.584 0.084 0.000 1.170 56 A CA 1.823 53.899 52.037 0.065 0.000 0.636 56 A CB -0.884 18.145 19.000 0.047 0.000 0.810 56 A HN 1.115 nan 8.150 nan 0.000 0.448 57 H N -1.784 117.299 119.070 0.022 0.000 2.563 57 H HA 0.008 4.564 4.556 -0.000 0.000 0.272 57 H C 1.404 176.775 175.328 0.072 0.000 1.005 57 H CA 1.121 57.191 56.048 0.036 0.000 1.171 57 H CB -0.976 28.800 29.762 0.023 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 1.252 119.686 118.600 -0.277 0.000 2.562 58 c HA 0.273 4.843 4.570 -0.000 0.000 0.266 58 c C 1.431 175.551 174.090 0.050 0.000 1.382 58 c CA -0.325 55.916 56.329 -0.148 0.000 1.742 58 c CB -0.974 41.442 42.510 -0.155 0.000 1.812 58 c HN 0.374 nan 8.230 nan 0.000 0.559 59 L N -1.035 120.188 121.223 -0.000 0.000 2.391 59 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 59 L C 0.569 177.544 176.870 0.175 0.000 1.035 59 L CA -1.187 53.689 54.840 0.060 0.000 0.877 59 L CB -0.125 41.909 42.059 -0.042 0.000 1.504 59 L HN -0.041 nan 8.230 nan 0.000 0.503 60 R N 1.498 122.021 120.500 0.039 0.000 3.623 60 R HA -0.170 4.170 4.340 -0.000 0.000 0.123 60 R C -1.733 174.605 176.300 0.064 0.000 0.689 60 R CA 0.079 56.190 56.100 0.018 0.000 0.774 60 R CB 0.111 30.394 30.300 -0.029 0.000 1.128 60 R HN 0.434 nan 8.270 nan 0.000 0.257 61 P HA -0.140 nan 4.420 nan 0.000 0.217 61 P C 0.452 177.824 177.300 0.120 0.000 1.150 61 P CA 1.640 64.819 63.100 0.131 0.000 0.832 61 P CB 0.006 31.729 31.700 0.037 0.000 0.787 62 S N -1.367 114.354 115.700 0.036 0.000 2.871 62 S HA 0.214 4.684 4.470 -0.000 0.000 0.254 62 S C 1.133 175.708 174.600 -0.041 0.000 1.088 62 S CA -0.280 57.929 58.200 0.015 0.000 1.166 62 S CB -0.928 62.272 63.200 0.001 0.000 0.826 62 S HN 0.005 nan 8.310 nan 0.000 0.471 63 S N -0.237 115.390 115.700 -0.122 0.000 2.506 63 S HA 0.329 4.799 4.470 -0.000 0.000 0.219 63 S C -0.356 173.986 174.600 -0.431 0.000 1.031 63 S CA -0.268 57.729 58.200 -0.338 0.000 0.911 63 S CB -0.003 62.868 63.200 -0.547 0.000 0.812 63 S HN 0.680 nan 8.310 nan 0.000 0.497 64 Y N 1.547 121.899 120.300 0.087 0.000 2.496 64 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 64 Y C 0.211 176.178 175.900 0.111 0.000 1.140 64 Y CA -1.019 57.172 58.100 0.150 0.000 1.166 64 Y CB 0.909 39.486 38.460 0.195 0.000 1.249 64 Y HN -0.254 nan 8.280 nan 0.000 0.479 65 K N 1.690 122.265 120.400 0.292 0.000 2.507 65 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 65 K C -1.415 175.264 176.600 0.131 0.000 0.943 65 K CA -0.863 55.520 56.287 0.160 0.000 0.794 65 K CB 2.392 34.955 32.500 0.104 0.000 1.188 65 K HN 0.553 nan 8.250 nan 0.000 0.428 66 V N 0.733 120.700 119.914 0.088 0.000 2.644 66 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 66 V C -0.275 175.833 176.094 0.023 0.000 1.053 66 V CA -0.709 61.625 62.300 0.057 0.000 0.987 66 V CB 0.921 32.780 31.823 0.059 0.000 1.006 66 V HN 0.503 nan 8.190 nan 0.000 0.472 67 I N 4.969 125.537 120.570 -0.003 0.000 2.406 67 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 67 I C -0.174 175.943 176.117 -0.001 0.000 0.999 67 I CA -0.282 60.995 61.300 -0.039 0.000 1.124 67 I CB 1.488 39.418 38.000 -0.118 0.000 1.289 67 I HN 0.627 nan 8.210 nan 0.000 0.441 68 L N 5.189 126.408 121.223 -0.006 0.000 2.362 68 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 68 L C 0.826 177.700 176.870 0.006 0.000 1.002 68 L CA -0.720 54.138 54.840 0.029 0.000 0.818 68 L CB 1.845 43.919 42.059 0.025 0.000 1.298 68 L HN 0.785 nan 8.230 nan 0.000 0.420 69 G N 1.456 110.313 108.800 0.095 0.000 2.132 69 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 69 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 69 G C 0.067 175.139 174.900 0.287 0.000 1.000 69 G CA 0.019 45.221 45.100 0.171 0.000 0.693 69 G HN 0.933 nan 8.290 nan 0.000 0.515 70 A N -0.966 121.993 122.820 0.232 0.000 2.282 70 A HA 0.869 5.189 4.320 -0.000 0.000 0.319 70 A C 0.591 178.415 177.584 0.400 0.000 1.121 70 A CA 0.544 52.727 52.037 0.243 0.000 0.836 70 A CB 0.936 19.960 19.000 0.041 0.000 1.146 70 A HN 0.705 nan 8.150 nan 0.000 0.494 71 H N -0.710 118.494 119.070 0.223 0.000 2.627 71 H HA 0.171 4.727 4.556 -0.000 0.000 0.211 71 H C 0.005 175.588 175.328 0.424 0.000 0.873 71 H CA 0.125 56.324 56.048 0.251 0.000 0.969 71 H CB 0.551 30.264 29.762 -0.082 0.000 1.328 71 H HN 0.666 nan 8.280 nan 0.000 0.423 72 Q N 1.432 121.323 119.800 0.152 0.000 2.279 72 Q HA 0.221 4.561 4.340 -0.000 0.000 0.256 72 Q C 0.530 176.333 176.000 -0.328 0.000 0.937 72 Q CA 0.728 56.505 55.803 -0.044 0.000 0.933 72 Q CB 1.659 30.380 28.738 -0.029 0.000 1.189 72 Q HN 0.523 nan 8.270 nan 0.000 0.417 73 E N 3.401 123.266 120.200 -0.560 0.000 2.140 73 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 73 E C 1.194 177.523 176.600 -0.452 0.000 0.973 73 E CA 1.357 57.229 56.400 -0.880 0.000 0.829 73 E CB -0.669 28.410 29.700 -1.035 0.000 0.781 73 E HN 0.600 nan 8.360 nan 0.000 0.466 74 V N 0.480 120.230 119.914 -0.274 0.000 2.320 74 V HA -0.128 3.992 4.120 -0.000 0.000 0.219 74 V C 1.962 177.964 176.094 -0.154 0.000 1.055 74 V CA 1.739 63.932 62.300 -0.178 0.000 1.054 74 V CB -1.291 30.457 31.823 -0.125 0.000 0.671 74 V HN 0.461 nan 8.190 nan 0.000 0.474 75 N N 0.794 119.425 118.700 -0.116 0.000 2.069 75 N HA -0.141 4.599 4.740 -0.000 0.000 0.196 75 N C -0.012 175.446 175.510 -0.088 0.000 1.024 75 N CA 1.416 54.414 53.050 -0.087 0.000 0.869 75 N CB -0.388 38.063 38.487 -0.060 0.000 1.035 75 N HN 0.411 nan 8.380 nan 0.000 0.434 76 L N 0.550 121.716 121.223 -0.095 0.000 2.619 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.533 76 L C 0.289 177.138 176.870 -0.035 0.000 1.002 76 L CA 0.424 55.215 54.840 -0.082 0.000 1.266 76 L CB -0.516 41.475 42.059 -0.112 0.000 1.549 76 L HN 0.378 nan 8.230 nan 0.000 0.778 77 E N 5.710 125.910 120.200 0.002 0.000 2.620 77 E HA 0.448 4.798 4.350 -0.000 0.000 0.255 77 E C -1.866 174.748 176.600 0.022 0.000 1.346 77 E CA -0.809 55.607 56.400 0.027 0.000 1.013 77 E CB 0.132 29.874 29.700 0.070 0.000 1.131 77 E HN 0.456 nan 8.360 nan 0.000 0.608 78 P HA -0.194 nan 4.420 nan 0.000 0.209 78 P C 0.165 177.501 177.300 0.060 0.000 1.053 78 P CA 0.927 64.053 63.100 0.043 0.000 0.855 78 P CB -0.330 31.400 31.700 0.050 0.000 0.566 79 H N 0.379 119.446 119.070 -0.005 0.000 3.342 79 H HA 0.103 4.659 4.556 -0.000 0.000 0.237 79 H C -1.116 174.219 175.328 0.013 0.000 1.044 79 H CA 0.332 56.375 56.048 -0.007 0.000 1.436 79 H CB -0.693 29.052 29.762 -0.029 0.000 1.569 79 H HN -0.171 nan 8.280 nan 0.000 0.507 80 V N 7.005 126.764 119.914 -0.260 0.000 2.757 80 V HA 0.008 4.128 4.120 -0.000 0.000 0.262 80 V C -0.498 175.468 176.094 -0.213 0.000 0.971 80 V CA -0.726 61.453 62.300 -0.202 0.000 0.906 80 V CB 1.477 33.260 31.823 -0.067 0.000 1.056 80 V HN 0.775 nan 8.190 nan 0.000 0.489 81 Q N 2.990 122.610 119.800 -0.300 0.000 2.300 81 Q HA 0.273 4.613 4.340 -0.000 0.000 0.280 81 Q C -0.373 175.577 176.000 -0.083 0.000 1.033 81 Q CA 0.384 56.087 55.803 -0.167 0.000 0.903 81 Q CB 0.966 29.616 28.738 -0.147 0.000 1.195 81 Q HN 0.696 nan 8.270 nan 0.000 0.386 82 E N 2.943 123.113 120.200 -0.051 0.000 2.376 82 E HA 0.258 4.608 4.350 -0.000 0.000 0.236 82 E C -0.530 176.067 176.600 -0.006 0.000 0.962 82 E CA -0.331 56.052 56.400 -0.028 0.000 0.768 82 E CB 0.711 30.393 29.700 -0.030 0.000 1.236 82 E HN 0.374 nan 8.360 nan 0.000 0.431 83 I N 1.640 122.213 120.570 0.004 0.000 2.662 83 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 83 I C 1.055 177.189 176.117 0.028 0.000 1.046 83 I CA -0.342 60.965 61.300 0.012 0.000 1.361 83 I CB 0.177 38.182 38.000 0.009 0.000 1.429 83 I HN 0.504 nan 8.210 nan 0.000 0.558 84 E N 4.681 124.895 120.200 0.025 0.000 2.242 84 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 84 E C -0.704 175.919 176.600 0.038 0.000 1.002 84 E CA -0.695 55.728 56.400 0.039 0.000 0.841 84 E CB 1.366 31.083 29.700 0.028 0.000 1.109 84 E HN 0.422 nan 8.360 nan 0.000 0.394 85 V N 2.645 122.601 119.914 0.070 0.000 2.432 85 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 85 V C 1.628 177.747 176.094 0.042 0.000 1.046 85 V CA 0.472 62.812 62.300 0.067 0.000 0.945 85 V CB 0.733 32.642 31.823 0.143 0.000 0.992 85 V HN 0.984 nan 8.190 nan 0.000 0.471 86 S N 4.927 120.627 115.700 0.001 0.000 2.371 86 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 86 S C 0.896 175.488 174.600 -0.013 0.000 1.036 86 S CA 0.193 58.387 58.200 -0.009 0.000 0.965 86 S CB 0.229 63.411 63.200 -0.030 0.000 0.845 86 S HN 0.586 nan 8.310 nan 0.000 0.475 87 R N -0.454 120.037 120.500 -0.015 0.000 2.808 87 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 87 R C -1.949 174.298 176.300 -0.090 0.000 0.995 87 R CA -0.642 55.390 56.100 -0.114 0.000 0.917 87 R CB 1.600 31.774 30.300 -0.211 0.000 1.217 87 R HN 0.346 nan 8.270 nan 0.000 0.471 88 L N 3.311 124.374 121.223 -0.266 0.000 2.381 88 L HA 0.580 4.920 4.340 -0.000 0.000 0.274 88 L C -1.196 175.531 176.870 -0.238 0.000 0.988 88 L CA -0.614 54.193 54.840 -0.056 0.000 0.824 88 L CB 1.415 43.498 42.059 0.041 0.000 1.263 88 L HN 0.518 nan 8.230 nan 0.000 0.410 89 F N 3.713 123.804 119.950 0.235 0.000 2.434 89 F HA 0.395 4.922 4.527 0.000 0.000 0.355 89 F C 0.022 176.050 175.800 0.380 0.000 1.115 89 F CA -0.686 57.494 58.000 0.300 0.000 1.010 89 F CB 1.287 40.481 39.000 0.323 0.000 1.234 89 F HN 0.215 nan 8.300 nan 0.000 0.439 90 L N 2.788 124.244 121.223 0.388 0.000 2.472 90 L HA 0.378 4.718 4.340 -0.000 0.000 0.260 90 L C 0.199 177.230 176.870 0.267 0.000 1.209 90 L CA -0.097 54.899 54.840 0.260 0.000 0.817 90 L CB 0.762 42.889 42.059 0.114 0.000 1.106 90 L HN 0.698 nan 8.230 nan 0.000 0.479 91 E N 4.948 125.038 120.200 -0.182 0.000 2.174 91 E HA 0.443 4.793 4.350 -0.000 0.000 0.282 91 E C -2.661 173.657 176.600 -0.470 0.000 0.992 91 E CA -1.983 53.896 56.400 -0.869 0.000 0.803 91 E CB 0.897 29.692 29.700 -1.508 0.000 1.090 91 E HN 0.363 nan 8.360 nan 0.000 0.396 92 P HA 0.029 nan 4.420 nan 0.000 0.274 92 P C -0.382 176.805 177.300 -0.189 0.000 1.246 92 P CA 0.243 63.248 63.100 -0.158 0.000 0.795 92 P CB 0.623 32.297 31.700 -0.042 0.000 1.006 93 T N -2.907 111.587 114.554 -0.099 0.000 3.996 93 T HA -0.255 4.095 4.350 -0.000 0.000 0.348 93 T C 0.577 175.206 174.700 -0.119 0.000 0.757 93 T CA 0.896 62.954 62.100 -0.070 0.000 1.898 93 T CB -2.081 66.775 68.868 -0.020 0.000 1.861 93 T HN 0.786 nan 8.240 nan 0.000 0.821 102 D N 0.464 120.772 120.400 -0.153 0.000 3.691 102 D HA 0.041 4.681 4.640 -0.000 0.000 0.377 102 D C -0.510 175.758 176.300 -0.055 0.000 0.761 102 D CA 0.134 54.103 54.000 -0.053 0.000 0.869 102 D CB 0.253 41.076 40.800 0.038 0.000 1.713 102 D HN 0.279 nan 8.370 nan 0.000 0.229 103 I N -0.501 119.956 120.570 -0.188 0.000 2.498 103 I HA 0.863 5.033 4.170 -0.000 0.000 0.301 103 I C -0.460 175.624 176.117 -0.056 0.000 0.984 103 I CA -0.578 60.653 61.300 -0.114 0.000 1.204 103 I CB 2.009 39.931 38.000 -0.131 0.000 1.362 103 I HN -0.062 nan 8.210 nan 0.000 0.471 104 A N 6.159 129.057 122.820 0.129 0.000 2.572 104 A HA 0.763 5.083 4.320 -0.000 0.000 0.295 104 A C -1.329 176.489 177.584 0.390 0.000 1.072 104 A CA -0.711 51.501 52.037 0.291 0.000 0.691 104 A CB 1.785 20.897 19.000 0.187 0.000 1.291 104 A HN 0.791 nan 8.150 nan 0.000 0.404 105 L N 1.578 123.124 121.223 0.539 0.000 2.296 105 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 105 L C -1.331 175.864 176.870 0.542 0.000 1.023 105 L CA -0.807 54.331 54.840 0.498 0.000 0.812 105 L CB 1.439 43.737 42.059 0.398 0.000 1.223 105 L HN 0.557 nan 8.230 nan 0.000 0.421 106 L N 5.053 126.494 121.223 0.362 0.000 2.272 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 106 L C 0.136 177.053 176.870 0.078 0.000 1.032 106 L CA -0.127 54.849 54.840 0.228 0.000 0.810 106 L CB 1.063 43.195 42.059 0.122 0.000 1.205 106 L HN 0.358 nan 8.230 nan 0.000 0.422 107 K N 3.290 123.638 120.400 -0.087 0.000 2.253 107 K HA 0.349 4.669 4.320 -0.000 0.000 0.277 107 K C -1.077 175.342 176.600 -0.303 0.000 1.053 107 K CA -0.868 55.066 56.287 -0.589 0.000 0.892 107 K CB 0.957 32.984 32.500 -0.788 0.000 1.102 107 K HN 0.335 nan 8.250 nan 0.000 0.469 108 L N 3.840 124.886 121.223 -0.296 0.000 2.385 108 L HA 0.009 4.349 4.340 -0.000 0.000 0.281 108 L C 1.751 178.542 176.870 -0.132 0.000 1.106 108 L CA 0.620 55.376 54.840 -0.140 0.000 0.856 108 L CB 0.798 42.807 42.059 -0.083 0.000 1.186 108 L HN 0.704 nan 8.230 nan 0.000 0.453 109 S N 0.786 116.440 115.700 -0.076 0.000 2.423 109 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 109 S C 0.914 175.490 174.600 -0.039 0.000 1.028 109 S CA 1.107 59.276 58.200 -0.051 0.000 1.000 109 S CB -0.191 62.996 63.200 -0.021 0.000 0.797 109 S HN 0.595 nan 8.310 nan 0.000 0.487 110 S N 2.274 117.953 115.700 -0.034 0.000 2.594 110 S HA 0.522 4.992 4.470 -0.000 0.000 0.296 110 S C -3.124 171.468 174.600 -0.014 0.000 1.124 110 S CA -1.842 56.349 58.200 -0.016 0.000 1.011 110 S CB 1.553 64.752 63.200 -0.002 0.000 1.016 110 S HN 0.132 nan 8.310 nan 0.000 0.485 111 P HA 0.164 nan 4.420 nan 0.000 0.264 111 P C -0.219 177.097 177.300 0.028 0.000 1.193 111 P CA -0.022 63.085 63.100 0.012 0.000 0.763 111 P CB 0.302 32.017 31.700 0.025 0.000 0.810 112 A N 4.190 127.033 122.820 0.038 0.000 2.466 112 A HA 0.190 4.510 4.320 -0.000 0.000 0.238 112 A C 0.327 177.951 177.584 0.067 0.000 1.074 112 A CA -0.373 51.694 52.037 0.051 0.000 0.774 112 A CB -0.016 19.021 19.000 0.061 0.000 1.015 112 A HN 0.421 nan 8.150 nan 0.000 0.498 113 V N 4.335 124.300 119.914 0.085 0.000 2.372 113 V HA 0.067 4.187 4.120 -0.000 0.000 0.261 113 V C 0.107 176.271 176.094 0.116 0.000 1.055 113 V CA -0.422 61.939 62.300 0.102 0.000 0.930 113 V CB 0.014 31.922 31.823 0.141 0.000 1.031 113 V HN 0.574 nan 8.190 nan 0.000 0.479 114 I N 6.317 126.939 120.570 0.087 0.000 2.494 114 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 114 I C 0.927 177.081 176.117 0.063 0.000 1.106 114 I CA 0.834 62.185 61.300 0.085 0.000 1.369 114 I CB -0.035 38.011 38.000 0.077 0.000 1.410 114 I HN 0.805 nan 8.210 nan 0.000 0.523 115 T N 1.390 115.986 114.554 0.070 0.000 2.742 115 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 115 T C 0.773 175.483 174.700 0.017 0.000 1.025 115 T CA -0.655 61.456 62.100 0.019 0.000 1.020 115 T CB 1.678 70.534 68.868 -0.020 0.000 1.317 115 T HN 0.489 nan 8.240 nan 0.000 0.538 116 D N -0.390 119.994 120.400 -0.027 0.000 2.378 116 D HA -0.032 4.608 4.640 -0.000 0.000 0.222 116 D C 1.068 177.334 176.300 -0.057 0.000 0.980 116 D CA 0.712 54.688 54.000 -0.040 0.000 0.907 116 D CB -0.126 40.635 40.800 -0.065 0.000 0.899 116 D HN 0.653 nan 8.370 nan 0.000 0.527 117 K N -0.616 119.756 120.400 -0.047 0.000 2.391 117 K HA 0.234 4.554 4.320 -0.000 0.000 0.197 117 K C -0.352 176.289 176.600 0.068 0.000 1.087 117 K CA 0.024 56.282 56.287 -0.047 0.000 1.012 117 K CB 1.955 34.304 32.500 -0.252 0.000 0.925 117 K HN -0.053 nan 8.250 nan 0.000 0.547 118 V N 2.456 122.421 119.914 0.084 0.000 2.447 118 V HA 0.479 4.599 4.120 -0.000 0.000 0.292 118 V C -0.835 175.330 176.094 0.118 0.000 1.021 118 V CA -0.696 61.668 62.300 0.107 0.000 0.850 118 V CB 1.473 33.370 31.823 0.123 0.000 1.005 118 V HN 0.086 nan 8.190 nan 0.000 0.426 119 I N 5.888 126.551 120.570 0.155 0.000 2.787 119 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 119 I C -2.758 173.553 176.117 0.324 0.000 1.365 119 I CA -1.793 59.632 61.300 0.208 0.000 1.029 119 I CB 3.658 41.788 38.000 0.216 0.000 1.313 119 I HN 0.412 nan 8.210 nan 0.000 0.431 120 P HA 0.289 nan 4.420 nan 0.000 0.277 120 P C -1.033 176.433 177.300 0.276 0.000 1.276 120 P CA -0.288 62.971 63.100 0.265 0.000 0.788 120 P CB 0.618 32.413 31.700 0.158 0.000 1.114 121 A N -0.318 122.546 122.820 0.074 0.000 2.299 121 A HA 0.558 4.878 4.320 -0.000 0.000 0.332 121 A C -0.562 176.905 177.584 -0.195 0.000 1.131 121 A CA -0.414 51.439 52.037 -0.306 0.000 0.844 121 A CB 0.321 18.968 19.000 -0.588 0.000 1.251 121 A HN 0.571 nan 8.150 nan 0.000 0.486 122 c N 0.675 119.120 118.600 -0.257 0.000 2.401 122 c HA 0.566 5.136 4.570 -0.000 0.000 0.365 122 c C 0.497 174.493 174.090 -0.158 0.000 1.250 122 c CA -0.529 55.703 56.329 -0.160 0.000 2.131 122 c CB -0.705 41.712 42.510 -0.155 0.000 2.445 122 c HN 0.698 nan 8.230 nan 0.000 0.550 123 L N 4.682 125.838 121.223 -0.111 0.000 2.421 123 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 123 L C -1.606 175.198 176.870 -0.111 0.000 1.122 123 L CA -1.160 53.628 54.840 -0.088 0.000 0.804 123 L CB 0.951 42.976 42.059 -0.057 0.000 1.150 123 L HN 0.498 nan 8.230 nan 0.000 0.457 124 P HA 0.167 nan 4.420 nan 0.000 0.279 124 P C -1.128 176.120 177.300 -0.087 0.000 1.276 124 P CA -0.561 62.455 63.100 -0.139 0.000 0.801 124 P CB 1.205 32.852 31.700 -0.089 0.000 1.127 125 S N -0.499 115.144 115.700 -0.094 0.000 2.584 125 S HA 0.351 4.821 4.470 -0.000 0.000 0.273 125 S C -2.436 172.191 174.600 0.046 0.000 1.311 125 S CA -1.394 56.794 58.200 -0.019 0.000 1.034 125 S CB -0.624 62.574 63.200 -0.002 0.000 0.939 125 S HN 0.252 nan 8.310 nan 0.000 0.513 126 P HA 0.009 nan 4.420 nan 0.000 0.261 126 P C -0.018 177.295 177.300 0.022 0.000 1.158 126 P CA 0.889 63.996 63.100 0.012 0.000 0.758 126 P CB -0.107 31.594 31.700 0.001 0.000 0.763 127 N N -0.547 118.144 118.700 -0.015 0.000 2.690 127 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 127 N C -0.179 175.327 175.510 -0.006 0.000 1.125 127 N CA 0.834 53.861 53.050 -0.038 0.000 0.794 127 N CB -2.447 36.010 38.487 -0.051 0.000 1.152 127 N HN 0.524 nan 8.380 nan 0.000 0.571 128 Y N 0.613 120.876 120.300 -0.062 0.000 2.811 128 Y HA 0.153 4.703 4.550 -0.000 0.000 0.334 128 Y C 0.410 176.280 175.900 -0.050 0.000 1.247 128 Y CA 0.099 58.168 58.100 -0.052 0.000 1.526 128 Y CB 0.567 38.996 38.460 -0.051 0.000 1.284 128 Y HN -0.013 nan 8.280 nan 0.000 0.586 129 V N 8.502 127.992 119.914 -0.707 0.000 2.294 129 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 129 V C -0.955 174.856 176.094 -0.472 0.000 1.027 129 V CA -0.791 61.253 62.300 -0.426 0.000 0.823 129 V CB 0.380 32.020 31.823 -0.305 0.000 1.030 129 V HN 0.666 nan 8.190 nan 0.000 0.457 130 V N 7.656 127.524 119.914 -0.077 0.000 2.458 130 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 130 V C 1.244 177.328 176.094 -0.017 0.000 1.009 130 V CA 0.390 62.743 62.300 0.089 0.000 1.091 130 V CB 0.051 31.946 31.823 0.120 0.000 0.960 130 V HN 1.085 nan 8.190 nan 0.000 0.476 131 A N 3.847 126.658 122.820 -0.014 0.000 2.536 131 A HA 0.107 4.427 4.320 -0.000 0.000 0.234 131 A C 0.444 178.017 177.584 -0.018 0.000 1.076 131 A CA -0.058 51.961 52.037 -0.030 0.000 0.769 131 A CB -0.109 18.884 19.000 -0.013 0.000 1.020 131 A HN 1.005 nan 8.150 nan 0.000 0.508 132 D N -0.417 119.968 120.400 -0.026 0.000 2.455 132 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 132 D C 1.096 177.386 176.300 -0.017 0.000 1.138 132 D CA 0.703 54.688 54.000 -0.025 0.000 0.877 132 D CB 0.222 41.007 40.800 -0.025 0.000 1.187 132 D HN 0.594 nan 8.370 nan 0.000 0.451 133 R N 1.027 121.513 120.500 -0.023 0.000 3.840 133 R HA -0.164 4.176 4.340 -0.000 0.000 0.464 133 R C -0.420 175.874 176.300 -0.011 0.000 0.986 133 R CA 0.961 57.051 56.100 -0.016 0.000 1.305 133 R CB -2.181 28.116 30.300 -0.006 0.000 1.950 133 R HN 0.586 nan 8.270 nan 0.000 0.526 134 T N 2.238 116.789 114.554 -0.006 0.000 2.902 134 T HA 0.023 4.373 4.350 -0.000 0.000 0.301 134 T C 0.235 174.926 174.700 -0.014 0.000 1.012 134 T CA 0.097 62.203 62.100 0.010 0.000 1.151 134 T CB 0.870 69.754 68.868 0.028 0.000 0.946 134 T HN -0.005 nan 8.240 nan 0.000 0.542 135 E N 2.486 122.682 120.200 -0.006 0.000 2.104 135 E HA 0.183 4.533 4.350 -0.000 0.000 0.278 135 E C -0.176 176.380 176.600 -0.073 0.000 1.127 135 E CA -0.100 56.254 56.400 -0.076 0.000 0.897 135 E CB 0.184 29.838 29.700 -0.075 0.000 1.043 135 E HN 0.580 nan 8.360 nan 0.000 0.410 136 c N 2.763 121.265 118.600 -0.164 0.000 2.345 136 c HA 0.589 5.159 4.570 -0.000 0.000 0.370 136 c C -0.000 173.919 174.090 -0.284 0.000 1.209 136 c CA -0.612 55.659 56.329 -0.096 0.000 2.133 136 c CB 0.239 42.679 42.510 -0.117 0.000 2.293 136 c HN 0.584 nan 8.230 nan 0.000 0.544 137 F N 1.590 121.510 119.950 -0.050 0.000 2.536 137 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 137 F C -0.037 175.595 175.800 -0.280 0.000 1.144 137 F CA -0.577 57.339 58.000 -0.140 0.000 0.924 137 F CB 0.865 39.769 39.000 -0.161 0.000 1.181 137 F HN 0.187 nan 8.300 nan 0.000 0.438 138 I N 3.211 123.739 120.570 -0.070 0.000 2.342 138 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 138 I C 0.186 176.212 176.117 -0.151 0.000 1.010 138 I CA -0.238 60.997 61.300 -0.110 0.000 1.308 138 I CB 1.136 39.110 38.000 -0.043 0.000 1.400 138 I HN 0.590 nan 8.210 nan 0.000 0.488 139 T N 2.016 116.434 114.554 -0.227 0.000 2.893 139 T HA 0.901 5.251 4.350 -0.000 0.000 0.293 139 T C -0.255 174.319 174.700 -0.210 0.000 1.027 139 T CA -0.892 61.023 62.100 -0.308 0.000 0.988 139 T CB 2.400 70.867 68.868 -0.669 0.000 1.043 139 T HN 1.010 nan 8.240 nan 0.000 0.461 140 G N 0.726 109.386 108.800 -0.233 0.000 2.384 140 G HA2 0.360 4.320 3.960 -0.000 0.000 0.300 140 G HA3 0.360 4.320 3.960 -0.000 0.000 0.300 140 G C -0.298 174.525 174.900 -0.128 0.000 1.582 140 G CA -0.829 44.175 45.100 -0.159 0.000 0.875 140 G HN 0.634 nan 8.290 nan 0.000 0.628 141 W N 0.896 122.255 121.300 0.098 0.000 2.444 141 W HA 0.151 4.811 4.660 0.000 0.000 0.308 141 W C 1.873 178.455 176.519 0.105 0.000 1.183 141 W CA 1.425 58.823 57.345 0.088 0.000 1.340 141 W CB -0.355 29.163 29.460 0.096 0.000 1.138 141 W HN 1.030 nan 8.180 nan 0.000 0.510 142 G N 2.910 111.939 108.800 0.381 0.000 2.855 142 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.289 142 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.289 142 G C 0.317 175.318 174.900 0.168 0.000 0.364 142 G CA 1.012 46.243 45.100 0.219 0.000 1.168 142 G HN 0.475 nan 8.290 nan 0.000 0.195 143 E N 0.465 120.760 120.200 0.158 0.000 9.174 143 E HA 0.095 4.445 4.350 -0.000 0.000 0.435 143 E C 0.522 177.207 176.600 0.142 0.000 1.401 143 E CA 1.882 58.368 56.400 0.143 0.000 2.433 143 E CB -0.974 28.789 29.700 0.106 0.000 1.050 143 E HN 2.009 nan 8.360 nan 0.000 0.398 144 T N -0.428 114.203 114.554 0.128 0.000 2.517 144 T HA 0.189 4.539 4.350 -0.000 0.000 0.214 144 T C -0.204 174.497 174.700 0.001 0.000 1.431 144 T CA 0.043 62.197 62.100 0.089 0.000 1.073 144 T CB -0.469 68.499 68.868 0.167 0.000 2.163 144 T HN 0.338 nan 8.240 nan 0.000 0.412 145 Q N 2.021 121.734 119.800 -0.145 0.000 2.336 145 Q HA 0.506 4.846 4.340 -0.000 0.000 0.231 145 Q C 0.753 176.668 176.000 -0.141 0.000 0.900 145 Q CA 1.223 56.785 55.803 -0.402 0.000 0.966 145 Q CB -0.746 27.239 28.738 -1.255 0.000 1.219 145 Q HN 1.456 nan 8.270 nan 0.000 0.412 150 F N 2.603 122.582 119.950 0.048 0.000 2.640 150 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 150 F C 1.964 177.804 175.800 0.066 0.000 1.224 150 F CA 1.645 59.674 58.000 0.048 0.000 1.373 150 F CB -0.048 38.976 39.000 0.039 0.000 1.129 150 F HN 0.560 nan 8.300 nan 0.000 0.610 151 G N -1.067 107.892 108.800 0.264 0.000 4.207 151 G HA2 0.427 4.387 3.960 -0.000 0.000 0.222 151 G HA3 0.427 4.387 3.960 -0.000 0.000 0.222 151 G C 0.502 175.491 174.900 0.148 0.000 0.850 151 G CA 0.056 45.275 45.100 0.197 0.000 1.149 151 G HN 1.490 nan 8.290 nan 0.000 0.751 152 A N -0.735 122.154 122.820 0.114 0.000 3.790 152 A HA 0.226 4.546 4.320 -0.000 0.000 0.269 152 A C 2.905 180.506 177.584 0.029 0.000 1.009 152 A CA 2.557 54.628 52.037 0.058 0.000 1.029 152 A CB -1.395 17.637 19.000 0.053 0.000 1.060 152 A HN 2.639 nan 8.150 nan 0.000 0.818 153 G N -2.727 106.111 108.800 0.063 0.000 2.245 153 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 153 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 153 G C 0.136 175.105 174.900 0.115 0.000 0.985 153 G CA 0.726 45.844 45.100 0.030 0.000 0.625 153 G HN 1.454 nan 8.290 nan 0.000 0.536 154 L N 1.281 122.576 121.223 0.120 0.000 2.307 154 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 154 L C 1.061 177.920 176.870 -0.018 0.000 1.051 154 L CA -1.121 53.711 54.840 -0.013 0.000 0.804 154 L CB 1.548 43.451 42.059 -0.260 0.000 1.197 154 L HN 0.110 nan 8.230 nan 0.000 0.431 155 L N 3.841 124.870 121.223 -0.323 0.000 2.584 155 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 155 L C -0.251 176.398 176.870 -0.368 0.000 1.195 155 L CA 0.861 55.147 54.840 -0.923 0.000 0.920 155 L CB 0.190 41.715 42.059 -0.891 0.000 1.173 155 L HN 0.712 nan 8.230 nan 0.000 0.489 156 K N 4.060 124.278 120.400 -0.304 0.000 2.295 156 K HA 0.482 4.802 4.320 -0.000 0.000 0.239 156 K C -0.573 175.971 176.600 -0.093 0.000 0.991 156 K CA -0.678 55.545 56.287 -0.107 0.000 0.845 156 K CB 2.055 34.529 32.500 -0.042 0.000 1.197 156 K HN 0.689 nan 8.250 nan 0.000 0.441 157 E N -0.163 120.041 120.200 0.006 0.000 2.449 157 E HA 0.831 5.181 4.350 -0.000 0.000 0.254 157 E C -1.372 175.267 176.600 0.065 0.000 0.907 157 E CA -1.576 54.845 56.400 0.035 0.000 0.840 157 E CB 1.745 31.573 29.700 0.214 0.000 1.459 157 E HN 0.444 nan 8.360 nan 0.000 0.407 158 A N 1.127 124.009 122.820 0.104 0.000 2.458 158 A HA 0.156 4.476 4.320 -0.000 0.000 0.304 158 A C -1.343 176.234 177.584 -0.012 0.000 1.026 158 A CA -0.623 51.445 52.037 0.052 0.000 1.021 158 A CB 0.965 19.973 19.000 0.014 0.000 1.479 158 A HN 0.521 nan 8.150 nan 0.000 0.385 159 Q N 2.428 122.172 119.800 -0.094 0.000 2.296 159 Q HA 0.574 4.914 4.340 -0.000 0.000 0.263 159 Q C -1.236 174.591 176.000 -0.288 0.000 1.026 159 Q CA 0.222 55.767 55.803 -0.430 0.000 0.912 159 Q CB 0.354 28.747 28.738 -0.575 0.000 1.198 159 Q HN 0.695 nan 8.270 nan 0.000 0.407 160 L N 7.542 128.587 121.223 -0.297 0.000 2.381 160 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 160 L C -2.295 174.467 176.870 -0.179 0.000 0.988 160 L CA -2.324 52.407 54.840 -0.182 0.000 0.824 160 L CB 2.131 44.108 42.059 -0.137 0.000 1.263 160 L HN 0.621 nan 8.230 nan 0.000 0.410 161 P HA 0.133 nan 4.420 nan 0.000 0.278 161 P C -0.460 176.789 177.300 -0.084 0.000 1.238 161 P CA -0.328 62.720 63.100 -0.087 0.000 0.794 161 P CB 1.876 33.551 31.700 -0.041 0.000 0.955 162 V N 4.648 124.519 119.914 -0.072 0.000 2.555 162 V HA -0.029 4.091 4.120 -0.000 0.000 0.286 162 V C 1.864 177.920 176.094 -0.064 0.000 1.044 162 V CA 0.044 62.304 62.300 -0.065 0.000 1.026 162 V CB 0.244 32.041 31.823 -0.043 0.000 0.981 162 V HN 0.440 nan 8.190 nan 0.000 0.480 163 I N 2.677 123.204 120.570 -0.073 0.000 3.527 163 I HA 0.212 4.382 4.170 -0.000 0.000 0.210 163 I C 0.756 176.842 176.117 -0.051 0.000 1.029 163 I CA 0.835 62.083 61.300 -0.087 0.000 1.433 163 I CB -0.409 37.527 38.000 -0.106 0.000 1.300 163 I HN 0.837 nan 8.210 nan 0.000 0.418 164 E N 0.171 120.353 120.200 -0.030 0.000 4.242 164 E HA 0.022 4.372 4.350 -0.000 0.000 0.393 164 E C -0.153 176.451 176.600 0.006 0.000 1.061 164 E CA -0.115 56.276 56.400 -0.015 0.000 0.783 164 E CB -0.134 29.556 29.700 -0.016 0.000 1.241 164 E HN 0.356 nan 8.360 nan 0.000 0.546 165 N N 2.062 120.767 118.700 0.008 0.000 2.322 165 N HA -0.308 4.432 4.740 -0.000 0.000 0.189 165 N C 1.768 177.296 175.510 0.030 0.000 1.012 165 N CA 1.704 54.768 53.050 0.024 0.000 0.880 165 N CB -0.060 38.438 38.487 0.018 0.000 0.967 165 N HN 0.565 nan 8.380 nan 0.000 0.439 166 K N 1.101 121.513 120.400 0.020 0.000 2.005 166 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 166 K C 2.159 178.784 176.600 0.041 0.000 1.044 166 K CA 1.104 57.403 56.287 0.020 0.000 0.942 166 K CB -1.002 31.502 32.500 0.008 0.000 0.727 166 K HN 0.006 nan 8.250 nan 0.000 0.439 167 V N 0.137 120.086 119.914 0.059 0.000 2.453 167 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 167 V C 2.599 178.842 176.094 0.249 0.000 1.048 167 V CA 1.404 63.777 62.300 0.122 0.000 1.049 167 V CB -0.579 31.304 31.823 0.099 0.000 0.672 167 V HN 0.741 nan 8.190 nan 0.000 0.457 168 c N 0.575 119.277 118.600 0.170 0.000 2.411 168 c HA -0.109 4.461 4.570 -0.000 0.000 0.279 168 c C 1.585 175.832 174.090 0.263 0.000 1.288 168 c CA 0.793 57.251 56.329 0.214 0.000 1.764 168 c CB -1.688 40.870 42.510 0.081 0.000 1.974 168 c HN 0.601 nan 8.230 nan 0.000 0.498 169 N N 1.607 120.387 118.700 0.134 0.000 2.895 169 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 169 N C 0.781 176.274 175.510 -0.029 0.000 1.185 169 N CA -0.021 53.069 53.050 0.066 0.000 1.106 169 N CB 0.164 38.675 38.487 0.041 0.000 1.422 169 N HN 0.474 nan 8.380 nan 0.000 0.521 170 E N 1.005 120.864 120.200 -0.568 0.000 2.791 170 E HA -0.310 4.040 4.350 -0.000 0.000 0.260 170 E C -0.710 175.679 176.600 -0.352 0.000 1.297 170 E CA 1.235 57.344 56.400 -0.485 0.000 0.690 170 E CB -1.783 27.687 29.700 -0.384 0.000 1.321 170 E HN 0.600 nan 8.360 nan 0.000 0.435 171 F N -2.264 117.690 119.950 0.008 0.000 3.075 171 F HA 0.507 5.034 4.527 -0.000 0.000 0.327 171 F C -0.601 175.210 175.800 0.018 0.000 1.038 171 F CA -1.366 56.642 58.000 0.012 0.000 1.285 171 F CB -0.253 38.748 39.000 0.001 0.000 1.570 171 F HN -0.090 nan 8.300 nan 0.000 0.762 172 L N 1.631 122.951 121.223 0.163 0.000 0.616 172 L HA -0.205 4.135 4.340 -0.000 0.000 0.357 172 L C -1.165 175.737 176.870 0.052 0.000 1.004 172 L CA 0.400 55.321 54.840 0.136 0.000 1.223 172 L CB -0.324 41.850 42.059 0.191 0.000 0.132 172 L HN 0.829 nan 8.230 nan 0.000 0.117 173 N N 1.794 120.522 118.700 0.046 0.000 2.682 173 N HA 0.474 5.214 4.740 -0.000 0.000 0.252 173 N C 0.691 176.217 175.510 0.027 0.000 1.081 173 N CA 0.515 53.572 53.050 0.011 0.000 0.844 173 N CB 1.668 40.152 38.487 -0.005 0.000 1.167 173 N HN 0.967 nan 8.380 nan 0.000 0.523 174 G N 1.349 110.167 108.800 0.031 0.000 2.280 174 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.282 174 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.282 174 G C 1.174 176.106 174.900 0.054 0.000 1.000 174 G CA 0.629 45.751 45.100 0.036 0.000 0.751 174 G HN 0.568 nan 8.290 nan 0.000 0.515 175 R N -1.107 119.441 120.500 0.080 0.000 2.240 175 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 175 R C 0.802 177.198 176.300 0.160 0.000 1.011 175 R CA 0.523 56.684 56.100 0.102 0.000 1.007 175 R CB 0.408 30.779 30.300 0.118 0.000 0.911 175 R HN 0.344 nan 8.270 nan 0.000 0.468 176 V N 3.118 123.120 119.914 0.147 0.000 2.372 176 V HA 0.066 4.186 4.120 -0.000 0.000 0.261 176 V C 0.302 176.459 176.094 0.104 0.000 1.055 176 V CA -0.099 62.289 62.300 0.147 0.000 0.930 176 V CB 0.805 32.691 31.823 0.106 0.000 1.031 176 V HN 0.210 nan 8.190 nan 0.000 0.479 177 Q N 2.530 122.399 119.800 0.115 0.000 2.222 177 Q HA 0.250 4.590 4.340 -0.000 0.000 0.211 177 Q C 1.473 177.513 176.000 0.067 0.000 1.013 177 Q CA 0.099 55.952 55.803 0.083 0.000 0.993 177 Q CB 0.574 29.366 28.738 0.089 0.000 1.151 177 Q HN 0.774 nan 8.270 nan 0.000 0.544 178 S N -1.203 114.523 115.700 0.043 0.000 2.481 178 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 178 S C 1.471 176.077 174.600 0.009 0.000 0.996 178 S CA 1.250 59.460 58.200 0.016 0.000 0.942 178 S CB -0.480 62.718 63.200 -0.004 0.000 0.768 178 S HN 0.750 nan 8.310 nan 0.000 0.520 179 T N -1.964 112.620 114.554 0.050 0.000 3.163 179 T HA 0.518 4.868 4.350 -0.000 0.000 0.252 179 T C 0.235 175.043 174.700 0.180 0.000 1.056 179 T CA 0.385 62.525 62.100 0.066 0.000 0.947 179 T CB -0.280 68.694 68.868 0.176 0.000 1.016 179 T HN 0.683 nan 8.240 nan 0.000 0.554 180 E N 0.843 121.129 120.200 0.144 0.000 2.256 180 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 180 E C -1.260 175.405 176.600 0.109 0.000 0.892 180 E CA -1.121 55.378 56.400 0.166 0.000 0.775 180 E CB 1.501 31.316 29.700 0.192 0.000 1.207 180 E HN 0.287 nan 8.360 nan 0.000 0.420 181 L N 1.019 122.312 121.223 0.116 0.000 2.322 181 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 181 L C -0.897 176.025 176.870 0.086 0.000 1.014 181 L CA -0.974 53.921 54.840 0.092 0.000 0.815 181 L CB 1.661 43.785 42.059 0.108 0.000 1.247 181 L HN 0.740 nan 8.230 nan 0.000 0.421 182 c N 4.952 123.575 118.600 0.038 0.000 2.271 182 c HA 0.870 5.440 4.570 -0.000 0.000 0.323 182 c C 0.031 174.120 174.090 -0.002 0.000 1.245 182 c CA -0.446 55.886 56.329 0.006 0.000 1.548 182 c CB -0.298 42.203 42.510 -0.015 0.000 2.214 182 c HN 0.891 nan 8.230 nan 0.000 0.477 183 A N 5.249 128.091 122.820 0.037 0.000 2.411 183 A HA 0.597 4.917 4.320 -0.000 0.000 0.285 183 A C -0.648 176.928 177.584 -0.014 0.000 1.129 183 A CA -0.276 51.741 52.037 -0.033 0.000 0.736 183 A CB 0.429 19.348 19.000 -0.134 0.000 1.186 183 A HN 0.942 nan 8.150 nan 0.000 0.445 184 H N 1.904 120.913 119.070 -0.103 0.000 2.585 184 H HA 0.618 5.174 4.556 -0.000 0.000 0.338 184 H C -0.657 174.574 175.328 -0.161 0.000 1.295 184 H CA -0.522 55.449 56.048 -0.127 0.000 1.356 184 H CB 1.617 31.320 29.762 -0.098 0.000 1.736 184 H HN 0.538 nan 8.280 nan 0.000 0.629 185 L N 1.756 122.984 121.223 0.009 0.000 2.959 185 L HA 0.357 4.697 4.340 -0.000 0.000 0.236 185 L C 0.570 177.514 176.870 0.124 0.000 1.296 185 L CA 0.230 55.037 54.840 -0.055 0.000 1.047 185 L CB 0.487 42.355 42.059 -0.318 0.000 1.395 185 L HN 0.622 nan 8.230 nan 0.000 0.492 186 A N -0.624 122.257 122.820 0.103 0.000 1.781 186 A HA 0.523 4.843 4.320 -0.000 0.000 0.180 186 A C 0.935 178.523 177.584 0.007 0.000 1.996 186 A CA 0.353 52.409 52.037 0.031 0.000 1.576 186 A CB -0.291 18.689 19.000 -0.032 0.000 1.609 186 A HN 0.560 nan 8.150 nan 0.000 0.304 187 G N -1.339 107.471 108.800 0.017 0.000 3.087 187 G HA2 0.374 4.334 3.960 -0.000 0.000 0.680 187 G HA3 0.374 4.334 3.960 -0.000 0.000 0.680 187 G C 1.073 175.968 174.900 -0.009 0.000 1.626 187 G CA 1.257 46.361 45.100 0.005 0.000 1.157 187 G HN 2.647 nan 8.290 nan 0.000 0.599 188 T N -1.595 112.960 114.554 0.002 0.000 5.686 188 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 188 T C 0.733 175.441 174.700 0.014 0.000 2.206 188 T CA 2.136 64.239 62.100 0.005 0.000 3.748 188 T CB -1.933 nan 68.868 nan 0.000 0.697 188 T HN 2.365 nan 8.240 nan 0.000 1.085 189 D N 1.351 121.762 120.400 0.019 0.000 2.382 189 D HA 0.534 5.174 4.640 -0.000 0.000 0.259 189 D C 0.795 177.121 176.300 0.043 0.000 1.224 189 D CA 0.887 54.908 54.000 0.034 0.000 0.894 189 D CB 0.370 41.183 40.800 0.023 0.000 1.127 189 D HN 0.895 nan 8.370 nan 0.000 0.487 190 S N 3.372 119.109 115.700 0.063 0.000 2.498 190 S HA 0.402 4.872 4.470 -0.000 0.000 0.281 190 S C 0.170 174.811 174.600 0.068 0.000 1.265 190 S CA -0.445 57.794 58.200 0.065 0.000 1.071 190 S CB -0.305 nan 63.200 nan 0.000 0.894 190 S HN 0.669 nan 8.310 nan 0.000 0.491 191 c N 1.988 120.624 118.600 0.060 0.000 2.707 191 c HA 0.886 5.456 4.570 -0.000 0.000 0.313 191 c C -0.347 173.787 174.090 0.074 0.000 1.209 191 c CA -0.953 55.412 56.329 0.060 0.000 1.635 191 c CB 0.282 42.822 42.510 0.050 0.000 2.206 191 c HN 1.000 nan 8.230 nan 0.000 0.485 192 Q N 0.348 120.199 119.800 0.085 0.000 3.245 192 Q HA 0.042 4.382 4.340 -0.000 0.000 0.028 192 Q C 1.208 177.259 176.000 0.086 0.000 1.716 192 Q CA 1.192 57.052 55.803 0.095 0.000 0.237 192 Q CB -0.873 27.916 28.738 0.086 0.000 0.589 192 Q HN 2.435 nan 8.270 nan 0.000 0.323 193 G N 1.140 109.982 108.800 0.071 0.000 2.205 193 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.269 193 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.269 193 G C 0.281 175.184 174.900 0.005 0.000 0.977 193 G CA 0.846 45.957 45.100 0.017 0.000 0.652 193 G HN 0.761 nan 8.290 nan 0.000 0.539 194 D N 0.104 120.543 120.400 0.064 0.000 2.407 194 D HA 0.183 4.823 4.640 -0.000 0.000 0.208 194 D C 1.044 177.395 176.300 0.085 0.000 1.083 194 D CA 0.291 54.345 54.000 0.091 0.000 0.844 194 D CB 0.297 41.156 40.800 0.098 0.000 0.967 194 D HN 0.281 nan 8.370 nan 0.000 0.506 195 S N -0.088 115.660 115.700 0.080 0.000 2.593 195 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 195 S C 1.529 176.167 174.600 0.064 0.000 1.267 195 S CA 1.050 59.318 58.200 0.113 0.000 1.065 195 S CB 0.691 63.989 63.200 0.163 0.000 0.807 195 S HN 0.526 nan 8.310 nan 0.000 0.499 196 G N 2.831 111.697 108.800 0.111 0.000 2.268 196 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.240 196 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.240 196 G C 0.523 175.488 174.900 0.109 0.000 1.010 196 G CA 0.000 45.156 45.100 0.093 0.000 0.618 196 G HN 1.161 nan 8.290 nan 0.000 0.516 197 G N 1.500 110.366 108.800 0.110 0.000 2.771 197 G HA2 0.438 4.398 3.960 -0.000 0.000 0.242 197 G HA3 0.438 4.398 3.960 -0.000 0.000 0.242 197 G C -1.355 173.610 174.900 0.109 0.000 1.233 197 G CA 0.366 45.531 45.100 0.108 0.000 0.858 197 G HN 0.496 nan 8.290 nan 0.000 0.591 198 P HA 0.247 nan 4.420 nan 0.000 0.278 198 P C -0.737 176.556 177.300 -0.012 0.000 1.258 198 P CA -0.489 62.650 63.100 0.065 0.000 0.811 198 P CB 1.715 33.492 31.700 0.128 0.000 1.063 199 L N 2.833 124.028 121.223 -0.047 0.000 2.481 199 L HA 0.244 4.584 4.340 -0.000 0.000 0.255 199 L C -0.901 175.925 176.870 -0.073 0.000 1.192 199 L CA -0.851 53.903 54.840 -0.143 0.000 0.924 199 L CB 0.724 42.596 42.059 -0.312 0.000 1.179 199 L HN 0.077 nan 8.230 nan 0.000 0.491 200 V N 1.001 120.905 119.914 -0.017 0.000 2.383 200 V HA 0.549 4.669 4.120 -0.000 0.000 0.275 200 V C 0.302 176.563 176.094 0.279 0.000 1.036 200 V CA -0.544 61.805 62.300 0.082 0.000 0.889 200 V CB 0.700 32.581 31.823 0.096 0.000 0.985 200 V HN 0.714 nan 8.190 nan 0.000 0.459 201 c N 5.836 124.539 118.600 0.172 0.000 2.341 201 c HA 0.597 5.167 4.570 -0.000 0.000 0.338 201 c C 0.108 174.259 174.090 0.101 0.000 1.257 201 c CA -0.715 55.724 56.329 0.184 0.000 1.883 201 c CB 0.548 43.099 42.510 0.067 0.000 2.334 201 c HN 0.887 nan 8.230 nan 0.000 0.524 202 F N 1.953 121.847 119.950 -0.093 0.000 2.459 202 F HA 0.480 5.006 4.527 -0.000 0.000 0.346 202 F C 0.488 176.163 175.800 -0.209 0.000 1.128 202 F CA 0.912 58.671 58.000 -0.402 0.000 1.268 202 F CB 0.565 39.303 39.000 -0.437 0.000 1.161 202 F HN 0.758 nan 8.300 nan 0.000 0.583 203 E N 5.956 125.499 120.200 -1.095 0.000 2.466 203 E HA 0.353 4.703 4.350 -0.000 0.000 0.308 203 E C 0.328 176.513 176.600 -0.692 0.000 0.933 203 E CA -0.052 55.969 56.400 -0.632 0.000 0.800 203 E CB 0.972 30.438 29.700 -0.390 0.000 1.434 203 E HN 0.800 nan 8.360 nan 0.000 0.389 204 K N 0.315 120.452 120.400 -0.439 0.000 8.679 204 K HA -0.284 4.036 4.320 -0.000 0.000 0.496 204 K C 0.212 176.710 176.600 -0.170 0.000 0.364 204 K CA 3.105 59.267 56.287 -0.207 0.000 1.960 204 K CB -1.293 31.105 32.500 -0.171 0.000 0.676 204 K HN 0.860 nan 8.250 nan 0.000 0.974 205 D N -0.175 119.975 120.400 -0.417 0.000 2.475 205 D HA 0.147 4.787 4.640 -0.000 0.000 0.306 205 D C 0.078 176.303 176.300 -0.126 0.000 1.304 205 D CA 0.229 54.193 54.000 -0.061 0.000 0.862 205 D CB 0.089 40.912 40.800 0.038 0.000 1.306 205 D HN 0.600 nan 8.370 nan 0.000 0.494 206 K N -0.948 119.115 120.400 -0.562 0.000 2.439 206 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 206 K C -1.468 174.866 176.600 -0.444 0.000 1.032 206 K CA -0.907 55.252 56.287 -0.214 0.000 0.882 206 K CB 1.332 33.782 32.500 -0.085 0.000 1.420 206 K HN -0.192 nan 8.250 nan 0.000 0.455 207 Y N 0.291 120.554 120.300 -0.061 0.000 2.342 207 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 207 Y C -0.363 175.372 175.900 -0.275 0.000 1.067 207 Y CA -0.735 57.326 58.100 -0.065 0.000 1.128 207 Y CB 1.419 39.954 38.460 0.125 0.000 1.200 207 Y HN 0.372 nan 8.280 nan 0.000 0.464 208 I N 3.605 124.103 120.570 -0.121 0.000 2.530 208 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 208 I C -0.623 175.403 176.117 -0.151 0.000 1.011 208 I CA -0.731 60.458 61.300 -0.185 0.000 1.107 208 I CB 1.666 39.536 38.000 -0.216 0.000 1.285 208 I HN 0.424 nan 8.210 nan 0.000 0.436 209 L N 6.547 127.665 121.223 -0.175 0.000 2.395 209 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 209 L C 0.695 177.539 176.870 -0.044 0.000 1.223 209 L CA 0.204 54.973 54.840 -0.119 0.000 1.093 209 L CB 0.033 42.024 42.059 -0.114 0.000 1.349 209 L HN 0.726 nan 8.230 nan 0.000 0.427 210 Q N 2.728 122.510 119.800 -0.030 0.000 2.451 210 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 210 Q C 0.737 176.761 176.000 0.040 0.000 0.947 210 Q CA 0.335 56.144 55.803 0.010 0.000 0.937 210 Q CB 1.035 29.781 28.738 0.012 0.000 1.025 210 Q HN 0.774 nan 8.270 nan 0.000 0.511 211 G N -0.994 107.829 108.800 0.038 0.000 2.547 211 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 211 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 211 G C -1.739 173.240 174.900 0.132 0.000 1.471 211 G CA -0.537 44.623 45.100 0.100 0.000 0.798 211 G HN -0.098 nan 8.290 nan 0.000 0.504 212 V N 0.590 120.637 119.914 0.222 0.000 2.487 212 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 212 V C 0.409 176.694 176.094 0.318 0.000 1.028 212 V CA -0.664 61.769 62.300 0.222 0.000 0.860 212 V CB 1.767 33.694 31.823 0.174 0.000 0.991 212 V HN 0.817 nan 8.190 nan 0.000 0.427 213 T N 3.453 118.211 114.554 0.339 0.000 2.765 213 T HA 0.096 4.446 4.350 -0.000 0.000 0.284 213 T C 0.933 175.719 174.700 0.144 0.000 0.946 213 T CA 0.896 63.172 62.100 0.294 0.000 1.185 213 T CB 0.727 69.761 68.868 0.277 0.000 0.887 213 T HN 0.856 nan 8.240 nan 0.000 0.532 214 S N 3.412 119.131 115.700 0.032 0.000 3.056 214 S HA 0.347 4.817 4.470 -0.000 0.000 0.255 214 S C -0.304 174.414 174.600 0.197 0.000 1.079 214 S CA -0.484 57.818 58.200 0.170 0.000 0.810 214 S CB 0.451 63.797 63.200 0.244 0.000 0.810 214 S HN 0.853 nan 8.310 nan 0.000 0.477 215 W N -1.110 120.047 121.300 -0.238 0.000 2.871 215 W HA 0.624 5.284 4.660 0.000 0.000 0.416 215 W C 0.169 176.512 176.519 -0.294 0.000 1.108 215 W CA -0.188 57.025 57.345 -0.220 0.000 1.179 215 W CB 0.253 29.609 29.460 -0.173 0.000 1.479 215 W HN 0.132 nan 8.180 nan 0.000 0.598 216 G N -0.099 108.668 108.800 -0.056 0.000 3.680 216 G HA2 0.452 4.412 3.960 -0.000 0.000 0.211 216 G HA3 0.452 4.412 3.960 -0.000 0.000 0.211 216 G C -0.515 174.404 174.900 0.032 0.000 1.509 216 G CA 0.637 45.564 45.100 -0.288 0.000 0.868 216 G HN 1.113 nan 8.290 nan 0.000 0.759 220 c N -0.121 118.497 118.600 0.030 0.000 4.116 220 c HA 0.714 5.284 4.570 -0.000 0.000 0.392 220 c C 0.658 174.760 174.090 0.020 0.000 2.984 220 c CA 2.033 58.379 56.329 0.027 0.000 1.604 220 c CB -1.267 41.261 42.510 0.030 0.000 2.079 220 c HN 2.251 nan 8.230 nan 0.000 0.339 221 R N 0.284 120.789 120.500 0.007 0.000 3.985 221 R HA 0.343 4.683 4.340 -0.000 0.000 0.241 221 R C -2.730 173.575 176.300 0.008 0.000 0.824 221 R CA 0.291 56.396 56.100 0.008 0.000 0.710 221 R CB -1.655 28.652 30.300 0.013 0.000 1.734 221 R HN 0.184 nan 8.270 nan 0.000 0.425 222 P HA -0.012 nan 4.420 nan 0.000 0.314 222 P C -0.578 176.713 177.300 -0.014 0.000 1.376 222 P CA 0.113 63.222 63.100 0.014 0.000 0.821 222 P CB -0.044 31.674 31.700 0.030 0.000 1.691 223 N N 1.324 120.023 118.700 -0.001 0.000 2.598 223 N HA -0.001 4.739 4.740 -0.000 0.000 0.300 223 N C 0.227 175.734 175.510 -0.005 0.000 1.224 223 N CA 0.828 53.840 53.050 -0.063 0.000 1.125 223 N CB -0.710 37.895 38.487 0.198 0.000 1.468 223 N HN 0.253 nan 8.380 nan 0.000 0.504 224 K N 0.957 121.308 120.400 -0.082 0.000 3.335 224 K HA 0.231 4.551 4.320 -0.000 0.000 0.179 224 K C -2.790 173.763 176.600 -0.079 0.000 1.179 224 K CA -1.260 55.015 56.287 -0.020 0.000 0.763 224 K CB 1.103 33.621 32.500 0.029 0.000 1.022 224 K HN 0.141 nan 8.250 nan 0.000 0.560 225 P HA -0.018 nan 4.420 nan 0.000 0.265 225 P C 0.577 177.786 177.300 -0.151 0.000 1.187 225 P CA 0.250 63.267 63.100 -0.139 0.000 0.766 225 P CB 0.665 32.260 31.700 -0.175 0.000 0.820 226 G N 1.440 110.167 108.800 -0.122 0.000 2.554 226 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 226 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 226 G C -0.751 173.883 174.900 -0.444 0.000 1.259 226 G CA -0.306 44.626 45.100 -0.279 0.000 0.843 226 G HN 0.381 nan 8.290 nan 0.000 0.582 227 V N 2.756 122.032 119.914 -1.063 0.000 2.325 227 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 227 V C -1.057 174.375 176.094 -1.104 0.000 1.016 227 V CA -0.728 60.927 62.300 -1.075 0.000 0.818 227 V CB 0.132 31.076 31.823 -1.464 0.000 1.019 227 V HN 0.580 nan 8.190 nan 0.000 0.434 228 Y N 2.580 122.687 120.300 -0.321 0.000 2.352 228 Y HA 0.508 5.058 4.550 0.000 0.000 0.326 228 Y C 0.503 176.416 175.900 0.020 0.000 1.166 228 Y CA -1.080 56.949 58.100 -0.118 0.000 1.182 228 Y CB 1.573 39.993 38.460 -0.065 0.000 1.216 228 Y HN 0.447 nan 8.280 nan 0.000 0.474 229 V N 4.063 124.112 119.914 0.225 0.000 2.529 229 V HA 0.143 4.263 4.120 -0.000 0.000 0.292 229 V C 0.410 176.700 176.094 0.327 0.000 1.028 229 V CA -0.646 61.822 62.300 0.280 0.000 1.074 229 V CB 0.319 32.266 31.823 0.206 0.000 0.958 229 V HN 0.867 nan 8.190 nan 0.000 0.481 230 R N 4.887 125.575 120.500 0.313 0.000 2.435 230 R HA 0.181 4.521 4.340 -0.000 0.000 0.325 230 R C 0.800 177.218 176.300 0.197 0.000 1.149 230 R CA 0.056 56.268 56.100 0.187 0.000 0.995 230 R CB 0.514 30.855 30.300 0.068 0.000 1.008 230 R HN 0.861 nan 8.270 nan 0.000 0.470 231 V N 2.920 122.968 119.914 0.223 0.000 2.720 231 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 231 V C 2.149 178.301 176.094 0.096 0.000 1.082 231 V CA 2.202 64.654 62.300 0.254 0.000 1.101 231 V CB -0.183 31.756 31.823 0.192 0.000 0.693 231 V HN 0.910 nan 8.190 nan 0.000 0.479 232 S N 0.000 115.708 115.700 0.013 0.000 2.474 232 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 232 S C 1.972 176.494 174.600 -0.130 0.000 0.997 232 S CA 0.499 58.692 58.200 -0.012 0.000 0.949 232 S CB -0.231 63.005 63.200 0.059 0.000 0.766 232 S HN 0.489 nan 8.310 nan 0.000 0.517 233 R N 0.787 121.066 120.500 -0.367 0.000 2.093 233 R HA 0.175 4.515 4.340 -0.000 0.000 0.224 233 R C 0.598 176.521 176.300 -0.629 0.000 1.101 233 R CA 0.801 56.523 56.100 -0.631 0.000 0.979 233 R CB -0.955 28.704 30.300 -1.068 0.000 0.877 233 R HN 0.637 nan 8.270 nan 0.000 0.441 234 F N -0.379 119.622 119.950 0.084 0.000 2.730 234 F HA 0.231 4.758 4.527 -0.000 0.000 0.295 234 F C 1.688 177.606 175.800 0.197 0.000 1.143 234 F CA -0.532 57.556 58.000 0.147 0.000 1.367 234 F CB -0.268 38.800 39.000 0.113 0.000 0.970 234 F HN -0.285 nan 8.300 nan 0.000 0.514 235 V N -0.319 119.687 119.914 0.154 0.000 2.591 235 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 235 V C 2.110 178.254 176.094 0.084 0.000 1.053 235 V CA 2.248 64.615 62.300 0.113 0.000 1.068 235 V CB -0.075 31.772 31.823 0.039 0.000 0.689 235 V HN 0.471 nan 8.190 nan 0.000 0.462 236 T N -0.899 113.712 114.554 0.096 0.000 2.614 236 T HA -0.255 4.095 4.350 -0.000 0.000 0.263 236 T C 1.249 176.007 174.700 0.097 0.000 1.055 236 T CA 2.200 64.342 62.100 0.070 0.000 1.162 236 T CB -0.471 68.442 68.868 0.075 0.000 0.863 236 T HN 0.776 nan 8.240 nan 0.000 0.414 237 W N 1.866 123.177 121.300 0.018 0.000 2.298 237 W HA -0.246 4.414 4.660 -0.000 0.000 0.328 237 W C 1.883 178.370 176.519 -0.053 0.000 1.259 237 W CA 1.377 58.731 57.345 0.015 0.000 1.251 237 W CB -0.895 28.620 29.460 0.091 0.000 1.161 237 W HN 0.234 nan 8.180 nan 0.000 0.466 238 I N 0.442 121.000 120.570 -0.019 0.000 2.091 238 I HA -0.418 3.752 4.170 -0.000 0.000 0.240 238 I C 2.467 178.263 176.117 -0.534 0.000 1.046 238 I CA 2.278 63.327 61.300 -0.419 0.000 1.306 238 I CB -0.860 37.128 38.000 -0.019 0.000 1.018 238 I HN 0.089 nan 8.210 nan 0.000 0.404 239 E N 0.952 120.975 120.200 -0.295 0.000 2.070 239 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 239 E C 2.046 178.433 176.600 -0.354 0.000 1.004 239 E CA 1.667 57.894 56.400 -0.289 0.000 0.805 239 E CB -0.506 29.101 29.700 -0.155 0.000 0.744 239 E HN 0.493 nan 8.360 nan 0.000 0.451 240 G N -0.944 107.662 108.800 -0.324 0.000 2.744 240 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.211 240 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.211 240 G C 1.477 176.118 174.900 -0.431 0.000 1.143 240 G CA 0.590 45.513 45.100 -0.295 0.000 0.788 240 G HN 0.213 nan 8.290 nan 0.000 0.534 241 V N 0.762 120.247 119.914 -0.715 0.000 2.446 241 V HA -0.043 4.077 4.120 -0.000 0.000 0.244 241 V C 2.805 178.341 176.094 -0.929 0.000 1.039 241 V CA 1.405 63.177 62.300 -0.879 0.000 1.045 241 V CB -0.209 30.822 31.823 -1.319 0.000 0.681 241 V HN 0.354 nan 8.190 nan 0.000 0.459 242 M N -0.434 118.488 119.600 -1.130 0.000 2.175 242 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 242 M C 2.345 178.410 176.300 -0.392 0.000 1.063 242 M CA 1.529 56.189 55.300 -1.066 0.000 1.119 242 M CB -0.459 31.470 32.600 -1.119 0.000 1.377 242 M HN 0.146 nan 8.290 nan 0.000 0.415 243 R N 0.832 121.142 120.500 -0.317 0.000 2.189 243 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 243 R C 1.372 177.616 176.300 -0.093 0.000 1.092 243 R CA 1.340 57.345 56.100 -0.158 0.000 0.989 243 R CB -0.080 30.134 30.300 -0.144 0.000 0.876 243 R HN 0.400 nan 8.270 nan 0.000 0.457 244 N N -1.049 117.582 118.700 -0.115 0.000 2.684 244 N HA 0.046 4.786 4.740 -0.000 0.000 0.220 244 N C -0.070 175.467 175.510 0.044 0.000 1.037 244 N CA 0.243 53.273 53.050 -0.033 0.000 0.975 244 N CB -0.357 38.107 38.487 -0.039 0.000 1.426 244 N HN 0.110 nan 8.380 nan 0.000 0.450 245 N N 0.000 118.728 118.700 0.047 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.193 53.050 0.239 0.000 0.885 245 N CB 0.000 38.622 38.487 0.225 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667