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 3go1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPG LVKPSETLSL TcTVSGGPIN NAYWTWIRQP PGKGLEYLGY DATA SEQUENCE VYHTGVTNYN PSLKSRLTIT IDTSRKQLSL SVTAADSAVY YcAREWAEDF DATA SEQUENCE HVWGQGTMVA VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 V N 3.072 122.994 119.914 0.014 0.000 2.557 2 V HA -0.043 4.164 4.120 0.146 0.000 0.301 2 V C 0.177 176.287 176.094 0.028 0.000 1.026 2 V CA 1.227 63.552 62.300 0.042 0.000 1.137 2 V CB 0.675 32.553 31.823 0.092 0.000 0.917 2 V HN 0.147 nan 8.190 nan 0.000 0.484 3 Q N 4.643 124.455 119.800 0.020 0.000 2.365 3 Q HA 0.693 5.120 4.340 0.146 0.000 0.269 3 Q C -1.316 174.683 176.000 -0.003 0.000 1.061 3 Q CA -0.768 55.042 55.803 0.012 0.000 0.816 3 Q CB 2.779 31.520 28.738 0.005 0.000 1.325 3 Q HN 0.607 nan 8.270 nan 0.000 0.446 4 L N 2.016 123.243 121.223 0.007 0.000 2.362 4 L HA 0.500 4.927 4.340 0.146 0.000 0.275 4 L C -0.770 176.098 176.870 -0.004 0.000 0.998 4 L CA -0.793 54.035 54.840 -0.021 0.000 0.820 4 L CB 1.990 44.041 42.059 -0.014 0.000 1.270 4 L HN 0.488 nan 8.230 nan 0.000 0.415 5 Q N 2.275 122.059 119.800 -0.026 0.000 2.309 5 Q HA 0.402 4.829 4.340 0.146 0.000 0.270 5 Q C -1.331 174.679 176.000 0.016 0.000 1.023 5 Q CA -0.472 55.333 55.803 0.002 0.000 0.758 5 Q CB 1.686 30.420 28.738 -0.006 0.000 1.247 5 Q HN 0.491 nan 8.270 nan 0.000 0.455 6 E N 1.221 121.457 120.200 0.059 0.000 2.313 6 E HA 0.596 5.033 4.350 0.146 0.000 0.272 6 E C -0.937 175.721 176.600 0.097 0.000 1.038 6 E CA -0.351 56.132 56.400 0.137 0.000 0.863 6 E CB 1.449 31.285 29.700 0.227 0.000 1.060 6 E HN 0.604 nan 8.360 nan 0.000 0.402 7 S N 0.255 116.020 115.700 0.108 0.000 2.547 7 S HA 0.887 5.444 4.470 0.146 0.000 0.281 7 S C -0.187 174.417 174.600 0.007 0.000 1.118 7 S CA -0.760 57.461 58.200 0.036 0.000 0.947 7 S CB 1.857 65.065 63.200 0.014 0.000 1.053 7 S HN 0.616 nan 8.310 nan 0.000 0.482 8 G N 1.014 109.790 108.800 -0.040 0.000 2.727 8 G HA2 0.719 4.767 3.960 0.146 0.000 0.289 8 G HA3 0.719 4.767 3.960 0.146 0.000 0.289 8 G C -2.462 172.379 174.900 -0.098 0.000 1.418 8 G CA -1.287 43.758 45.100 -0.090 0.000 0.818 8 G HN 0.531 nan 8.290 nan 0.000 0.486 9 P HA 0.144 nan 4.420 nan 0.000 0.240 9 P C 1.459 178.692 177.300 -0.112 0.000 1.190 9 P CA 1.320 64.358 63.100 -0.104 0.000 0.781 9 P CB 0.655 32.296 31.700 -0.099 0.000 0.931 10 G N 0.109 108.835 108.800 -0.122 0.000 2.550 10 G HA2 -0.280 3.768 3.960 0.146 0.000 0.233 10 G HA3 -0.280 3.768 3.960 0.146 0.000 0.233 10 G C -0.234 174.591 174.900 -0.125 0.000 1.170 10 G CA 0.382 45.401 45.100 -0.135 0.000 0.693 10 G HN 0.566 nan 8.290 nan 0.000 0.512 11 L N 0.551 121.719 121.223 -0.093 0.000 2.431 11 L HA 0.824 5.252 4.340 0.146 0.000 0.266 11 L C -0.662 176.191 176.870 -0.029 0.000 0.978 11 L CA -1.070 53.742 54.840 -0.046 0.000 0.822 11 L CB 2.452 44.512 42.059 0.002 0.000 1.310 11 L HN 0.407 nan 8.230 nan 0.000 0.409 12 V N 3.751 123.658 119.914 -0.013 0.000 2.841 12 V HA 0.511 4.718 4.120 0.146 0.000 0.310 12 V C -0.271 175.831 176.094 0.014 0.000 1.090 12 V CA -1.033 61.256 62.300 -0.018 0.000 0.930 12 V CB 2.043 33.831 31.823 -0.057 0.000 1.014 12 V HN 0.673 nan 8.190 nan 0.000 0.425 13 K N 3.591 123.998 120.400 0.012 0.000 2.237 13 K HA 0.381 4.788 4.320 0.146 0.000 0.270 13 K C -2.544 174.063 176.600 0.011 0.000 1.015 13 K CA -1.462 54.838 56.287 0.021 0.000 0.949 13 K CB 0.745 33.254 32.500 0.016 0.000 0.976 13 K HN 0.382 nan 8.250 nan 0.000 0.472 14 P HA -0.138 nan 4.420 nan 0.000 0.265 14 P C 0.109 177.410 177.300 0.001 0.000 1.187 14 P CA 0.698 63.805 63.100 0.012 0.000 0.766 14 P CB 0.708 32.418 31.700 0.017 0.000 0.820 15 S N -0.464 115.234 115.700 -0.004 0.000 2.524 15 S HA -0.247 4.311 4.470 0.146 0.000 0.254 15 S C 0.372 174.960 174.600 -0.020 0.000 1.258 15 S CA 1.144 59.337 58.200 -0.011 0.000 1.448 15 S CB -2.183 61.012 63.200 -0.008 0.000 1.806 15 S HN 0.561 nan 8.310 nan 0.000 0.630 16 E N 1.385 121.572 120.200 -0.022 0.000 2.405 16 E HA 0.469 4.906 4.350 0.146 0.000 0.253 16 E C -0.196 176.375 176.600 -0.049 0.000 1.257 16 E CA 0.076 56.457 56.400 -0.032 0.000 0.960 16 E CB 0.380 30.062 29.700 -0.030 0.000 1.077 16 E HN 0.402 nan 8.360 nan 0.000 0.512 17 T N 1.598 116.116 114.554 -0.060 0.000 2.767 17 T HA 0.264 4.701 4.350 0.146 0.000 0.288 17 T C -0.424 174.209 174.700 -0.111 0.000 0.963 17 T CA -0.601 61.449 62.100 -0.083 0.000 1.019 17 T CB 0.433 69.254 68.868 -0.078 0.000 0.923 17 T HN 0.159 nan 8.240 nan 0.000 0.468 18 L N 3.726 124.859 121.223 -0.150 0.000 2.319 18 L HA 0.514 4.941 4.340 0.146 0.000 0.280 18 L C -0.225 176.496 176.870 -0.248 0.000 1.099 18 L CA 0.405 55.114 54.840 -0.217 0.000 0.828 18 L CB 0.665 42.545 42.059 -0.299 0.000 1.150 18 L HN 0.514 nan 8.230 nan 0.000 0.442 19 S N 6.216 121.778 115.700 -0.230 0.000 2.478 19 S HA 0.760 5.318 4.470 0.146 0.000 0.312 19 S C -0.624 173.824 174.600 -0.253 0.000 1.094 19 S CA -0.545 57.522 58.200 -0.220 0.000 1.081 19 S CB 1.001 64.117 63.200 -0.139 0.000 1.007 19 S HN 0.569 nan 8.310 nan 0.000 0.475 20 L N 1.997 123.030 121.223 -0.317 0.000 2.333 20 L HA 0.722 5.149 4.340 0.146 0.000 0.263 20 L C -0.339 176.489 176.870 -0.070 0.000 1.014 20 L CA -0.731 53.944 54.840 -0.275 0.000 0.820 20 L CB 2.545 44.253 42.059 -0.585 0.000 1.352 20 L HN 0.471 nan 8.230 nan 0.000 0.421 21 T N -0.051 114.576 114.554 0.122 0.000 2.893 21 T HA 0.366 4.803 4.350 0.146 0.000 0.293 21 T C -1.354 173.550 174.700 0.339 0.000 1.027 21 T CA -0.401 61.838 62.100 0.231 0.000 0.988 21 T CB 1.936 70.856 68.868 0.087 0.000 1.043 21 T HN 0.639 nan 8.240 nan 0.000 0.461 22 c N 3.045 121.808 118.600 0.272 0.000 2.408 22 c HA 0.760 5.417 4.570 0.146 0.000 0.321 22 c C 0.040 174.083 174.090 -0.078 0.000 1.245 22 c CA -0.172 56.169 56.329 0.020 0.000 1.523 22 c CB -0.090 42.248 42.510 -0.287 0.000 2.178 22 c HN 0.934 nan 8.230 nan 0.000 0.488 23 T N 5.295 119.794 114.554 -0.092 0.000 2.771 23 T HA 0.477 4.914 4.350 0.146 0.000 0.281 23 T C -0.328 174.260 174.700 -0.186 0.000 0.982 23 T CA -0.277 61.745 62.100 -0.130 0.000 0.978 23 T CB 1.265 70.087 68.868 -0.077 0.000 0.930 23 T HN 0.588 nan 8.240 nan 0.000 0.447 24 V N 4.132 123.879 119.914 -0.279 0.000 2.407 24 V HA 0.666 4.873 4.120 0.146 0.000 0.278 24 V C 0.302 176.287 176.094 -0.181 0.000 1.037 24 V CA -0.555 61.554 62.300 -0.319 0.000 0.900 24 V CB 1.194 32.617 31.823 -0.666 0.000 0.983 24 V HN 1.087 nan 8.190 nan 0.000 0.459 25 S N 2.332 117.969 115.700 -0.105 0.000 2.627 25 S HA 0.805 5.362 4.470 0.146 0.000 0.283 25 S C 0.546 175.130 174.600 -0.026 0.000 1.127 25 S CA -0.066 58.097 58.200 -0.061 0.000 0.863 25 S CB 1.871 65.043 63.200 -0.048 0.000 1.121 25 S HN 2.129 nan 8.310 nan 0.000 0.479 26 G N -0.472 108.316 108.800 -0.019 0.000 2.153 26 G HA2 0.318 4.365 3.960 0.146 0.000 0.252 26 G HA3 0.318 4.365 3.960 0.146 0.000 0.252 26 G C 0.594 175.495 174.900 0.003 0.000 0.994 26 G CA 0.140 45.235 45.100 -0.008 0.000 0.698 26 G HN 1.987 nan 8.290 nan 0.000 0.521 27 G N -1.502 107.306 108.800 0.013 0.000 2.466 27 G HA2 0.690 4.738 3.960 0.146 0.000 0.291 27 G HA3 0.690 4.738 3.960 0.146 0.000 0.291 27 G C -3.143 171.796 174.900 0.064 0.000 1.460 27 G CA -0.088 45.034 45.100 0.037 0.000 0.791 27 G HN 0.307 nan 8.290 nan 0.000 0.505 28 P HA 0.336 nan 4.420 nan 0.000 0.272 28 P C 0.681 178.113 177.300 0.220 0.000 1.223 28 P CA -0.518 62.636 63.100 0.090 0.000 0.784 28 P CB 1.273 33.011 31.700 0.063 0.000 0.923 29 I N 0.613 121.274 120.570 0.151 0.000 3.030 29 I HA 0.026 4.284 4.170 0.146 0.000 0.270 29 I C 0.901 177.225 176.117 0.346 0.000 1.211 29 I CA 0.513 61.974 61.300 0.269 0.000 1.479 29 I CB -0.420 37.595 38.000 0.024 0.000 1.105 29 I HN 0.279 nan 8.210 nan 0.000 0.447 30 N N 1.529 120.253 118.700 0.041 0.000 2.317 30 N HA -0.029 4.799 4.740 0.146 0.000 0.245 30 N C 0.039 175.598 175.510 0.082 0.000 1.294 30 N CA 0.408 53.375 53.050 -0.138 0.000 0.924 30 N CB 0.186 38.502 38.487 -0.285 0.000 1.186 30 N HN 0.201 nan 8.380 nan 0.000 0.495 31 N N -1.482 117.310 118.700 0.153 0.000 2.721 31 N HA -0.209 4.618 4.740 0.146 0.000 0.249 31 N C -1.321 174.205 175.510 0.028 0.000 1.072 31 N CA 0.917 54.064 53.050 0.161 0.000 0.710 31 N CB -1.108 37.475 38.487 0.161 0.000 0.993 31 N HN 0.609 nan 8.380 nan 0.000 0.547 32 A N 0.149 122.920 122.820 -0.083 0.000 2.589 32 A HA 0.590 4.997 4.320 0.146 0.000 0.296 32 A C -1.270 176.058 177.584 -0.426 0.000 1.062 32 A CA -0.610 51.108 52.037 -0.532 0.000 0.686 32 A CB 1.132 19.428 19.000 -1.173 0.000 1.282 32 A HN 0.224 nan 8.150 nan 0.000 0.404 33 Y N 0.878 120.878 120.300 -0.499 0.000 2.518 33 Y HA 0.312 4.949 4.550 0.145 0.000 0.344 33 Y C -0.575 175.138 175.900 -0.313 0.000 0.982 33 Y CA -0.537 57.279 58.100 -0.474 0.000 1.234 33 Y CB 0.780 38.704 38.460 -0.894 0.000 1.114 33 Y HN 0.694 nan 8.280 nan 0.000 0.515 34 W N 3.251 124.677 121.300 0.209 0.000 2.419 34 W HA 0.280 5.027 4.660 0.145 0.000 0.312 34 W C -0.125 176.417 176.519 0.039 0.000 1.323 34 W CA -0.274 57.111 57.345 0.067 0.000 1.293 34 W CB 0.715 30.190 29.460 0.025 0.000 1.324 34 W HN 0.278 nan 8.180 nan 0.000 0.512 35 T N 2.826 117.436 114.554 0.093 0.000 2.856 35 T HA 0.338 4.775 4.350 0.146 0.000 0.283 35 T C -1.163 173.364 174.700 -0.289 0.000 1.008 35 T CA -0.611 61.479 62.100 -0.017 0.000 0.997 35 T CB 0.910 69.778 68.868 0.001 0.000 0.992 35 T HN 0.222 nan 8.240 nan 0.000 0.454 36 W N 2.448 123.694 121.300 -0.090 0.000 2.478 36 W HA 0.727 5.474 4.660 0.144 0.000 0.318 36 W C -0.401 176.000 176.519 -0.196 0.000 1.062 36 W CA -0.668 56.635 57.345 -0.071 0.000 1.210 36 W CB 0.864 30.340 29.460 0.028 0.000 1.325 36 W HN 0.394 nan 8.180 nan 0.000 0.496 37 I N 3.594 124.256 120.570 0.153 0.000 2.769 37 I HA 0.533 4.790 4.170 0.146 0.000 0.298 37 I C -0.257 175.990 176.117 0.217 0.000 1.128 37 I CA -1.385 59.967 61.300 0.085 0.000 1.031 37 I CB 2.224 40.194 38.000 -0.049 0.000 1.235 37 I HN 0.425 nan 8.210 nan 0.000 0.423 38 R N 3.703 124.247 120.500 0.073 0.000 2.867 38 R HA 0.758 5.185 4.340 0.146 0.000 0.268 38 R C -1.336 174.962 176.300 -0.002 0.000 1.014 38 R CA -0.933 55.083 56.100 -0.141 0.000 0.946 38 R CB 2.149 32.028 30.300 -0.701 0.000 1.208 38 R HN 0.618 nan 8.270 nan 0.000 0.477 39 Q N 1.564 121.333 119.800 -0.052 0.000 2.374 39 Q HA 0.363 4.790 4.340 0.146 0.000 0.250 39 Q C -2.678 173.314 176.000 -0.015 0.000 0.918 39 Q CA -2.024 53.803 55.803 0.040 0.000 0.778 39 Q CB 2.568 31.418 28.738 0.187 0.000 1.328 39 Q HN 0.463 nan 8.270 nan 0.000 0.445 40 P HA 0.116 nan 4.420 nan 0.000 0.269 40 P C -2.557 174.760 177.300 0.027 0.000 1.215 40 P CA -0.899 62.203 63.100 0.004 0.000 0.780 40 P CB 0.041 31.750 31.700 0.015 0.000 0.898 41 P HA -0.010 nan 4.420 nan 0.000 0.261 41 P C 1.007 178.334 177.300 0.045 0.000 1.183 41 P CA 1.493 64.620 63.100 0.044 0.000 0.761 41 P CB -0.163 31.570 31.700 0.056 0.000 0.785 42 G N 1.527 110.354 108.800 0.045 0.000 2.166 42 G HA2 -0.248 3.799 3.960 0.146 0.000 0.260 42 G HA3 -0.248 3.799 3.960 0.146 0.000 0.260 42 G C 0.317 175.240 174.900 0.038 0.000 0.986 42 G CA 0.295 45.420 45.100 0.041 0.000 0.683 42 G HN 0.488 nan 8.290 nan 0.000 0.527 43 K N -0.232 120.192 120.400 0.040 0.000 2.312 43 K HA 0.733 5.141 4.320 0.146 0.000 0.236 43 K C 0.936 177.562 176.600 0.044 0.000 1.079 43 K CA -0.080 56.231 56.287 0.039 0.000 0.900 43 K CB 0.486 33.008 32.500 0.037 0.000 1.297 43 K HN 0.319 nan 8.250 nan 0.000 0.498 44 G N 0.093 108.921 108.800 0.047 0.000 2.557 44 G HA2 0.486 4.534 3.960 0.146 0.000 0.292 44 G HA3 0.486 4.534 3.960 0.146 0.000 0.292 44 G C -0.377 174.567 174.900 0.075 0.000 1.237 44 G CA -0.711 44.423 45.100 0.056 0.000 0.978 44 G HN 0.269 nan 8.290 nan 0.000 0.498 45 L N -0.178 121.102 121.223 0.095 0.000 2.397 45 L HA 0.417 4.844 4.340 0.146 0.000 0.271 45 L C 0.439 177.395 176.870 0.143 0.000 1.148 45 L CA -0.084 54.840 54.840 0.139 0.000 0.825 45 L CB 1.161 43.329 42.059 0.180 0.000 1.117 45 L HN 0.548 nan 8.230 nan 0.000 0.456 46 E N 1.734 122.020 120.200 0.143 0.000 2.246 46 E HA 0.190 4.628 4.350 0.146 0.000 0.266 46 E C -1.578 175.131 176.600 0.182 0.000 0.880 46 E CA -0.821 55.668 56.400 0.149 0.000 0.762 46 E CB 1.555 31.310 29.700 0.091 0.000 1.180 46 E HN 0.421 nan 8.360 nan 0.000 0.416 47 Y N 4.618 124.978 120.300 0.101 0.000 2.497 47 Y HA 0.075 4.713 4.550 0.146 0.000 0.334 47 Y C 0.173 176.144 175.900 0.119 0.000 1.199 47 Y CA 0.659 58.820 58.100 0.101 0.000 1.425 47 Y CB 0.602 39.148 38.460 0.144 0.000 1.291 47 Y HN 0.635 nan 8.280 nan 0.000 0.562 48 L N 3.653 124.634 121.223 -0.403 0.000 2.541 48 L HA 0.546 4.973 4.340 0.146 0.000 0.187 48 L C 0.925 177.622 176.870 -0.289 0.000 1.098 48 L CA 0.449 55.178 54.840 -0.184 0.000 0.846 48 L CB -0.031 42.039 42.059 0.018 0.000 1.151 48 L HN 0.822 nan 8.230 nan 0.000 0.492 49 G N -1.292 107.166 108.800 -0.570 0.000 2.313 49 G HA2 0.342 4.389 3.960 0.146 0.000 0.296 49 G HA3 0.342 4.389 3.960 0.146 0.000 0.296 49 G C -2.325 172.530 174.900 -0.076 0.000 1.356 49 G CA -0.322 44.581 45.100 -0.330 0.000 0.833 49 G HN 0.016 nan 8.290 nan 0.000 0.552 50 Y N -1.510 118.783 120.300 -0.012 0.000 2.602 50 Y HA 0.871 5.508 4.550 0.145 0.000 0.342 50 Y C -1.052 174.872 175.900 0.041 0.000 1.029 50 Y CA -2.177 55.974 58.100 0.084 0.000 1.080 50 Y CB 1.784 40.351 38.460 0.178 0.000 1.284 50 Y HN 0.957 nan 8.280 nan 0.000 0.485 51 V N 3.334 123.567 119.914 0.532 0.000 2.656 51 V HA 0.479 4.687 4.120 0.146 0.000 0.307 51 V C -1.647 174.776 176.094 0.547 0.000 1.051 51 V CA -0.732 61.841 62.300 0.454 0.000 0.893 51 V CB 1.578 33.597 31.823 0.327 0.000 0.999 51 V HN 0.870 nan 8.190 nan 0.000 0.426 52 Y N 5.237 125.718 120.300 0.302 0.000 2.432 52 Y HA 0.378 5.015 4.550 0.145 0.000 0.322 52 Y C 1.734 177.783 175.900 0.249 0.000 1.246 52 Y CA -0.168 58.089 58.100 0.261 0.000 1.268 52 Y CB 1.123 39.659 38.460 0.125 0.000 1.276 52 Y HN 0.866 nan 8.280 nan 0.000 0.499 53 H N -0.127 118.740 119.070 -0.338 0.000 2.489 53 H HA -0.101 4.543 4.556 0.145 0.000 0.295 53 H C 1.139 176.391 175.328 -0.127 0.000 1.082 53 H CA 1.757 57.688 56.048 -0.195 0.000 1.295 53 H CB -0.807 28.808 29.762 -0.246 0.000 1.380 53 H HN 0.647 nan 8.280 nan 0.000 0.548 54 T N -3.674 110.484 114.554 -0.660 0.000 3.088 54 T HA 0.288 4.725 4.350 0.146 0.000 0.259 54 T C 1.736 176.416 174.700 -0.033 0.000 1.122 54 T CA 0.847 62.777 62.100 -0.285 0.000 1.095 54 T CB -0.153 68.604 68.868 -0.185 0.000 0.930 54 T HN 0.666 nan 8.240 nan 0.000 0.508 55 G N 0.470 109.292 108.800 0.038 0.000 2.195 55 G HA2 -0.206 3.841 3.960 0.146 0.000 0.224 55 G HA3 -0.206 3.841 3.960 0.146 0.000 0.224 55 G C 0.050 175.016 174.900 0.110 0.000 0.990 55 G CA -0.229 44.923 45.100 0.088 0.000 0.639 55 G HN 0.657 nan 8.290 nan 0.000 0.514 56 V N 2.724 122.722 119.914 0.141 0.000 2.599 56 V HA 0.471 4.679 4.120 0.146 0.000 0.300 56 V C 1.160 177.311 176.094 0.096 0.000 1.034 56 V CA 1.065 63.431 62.300 0.110 0.000 1.115 56 V CB 0.862 32.756 31.823 0.118 0.000 0.934 56 V HN 0.824 nan 8.190 nan 0.000 0.485 57 T N 1.989 116.497 114.554 -0.078 0.000 2.942 57 T HA 0.646 5.083 4.350 0.146 0.000 0.289 57 T C -0.619 173.667 174.700 -0.691 0.000 1.044 57 T CA -0.975 60.912 62.100 -0.356 0.000 1.023 57 T CB 1.997 70.579 68.868 -0.477 0.000 1.123 57 T HN 0.614 nan 8.240 nan 0.000 0.512 58 N N -0.024 117.982 118.700 -1.156 0.000 2.397 58 N HA 0.496 5.323 4.740 0.146 0.000 0.291 58 N C -2.188 172.865 175.510 -0.760 0.000 1.065 58 N CA -0.632 51.814 53.050 -1.007 0.000 0.884 58 N CB 1.249 38.899 38.487 -1.395 0.000 1.551 58 N HN 0.674 nan 8.380 nan 0.000 0.487 59 Y N 0.842 121.084 120.300 -0.096 0.000 2.524 59 Y HA 0.428 5.066 4.550 0.145 0.000 0.344 59 Y C 0.501 176.476 175.900 0.125 0.000 1.012 59 Y CA -1.075 57.031 58.100 0.010 0.000 1.068 59 Y CB 1.042 39.494 38.460 -0.012 0.000 1.249 59 Y HN 0.512 nan 8.280 nan 0.000 0.468 60 N N 3.565 122.489 118.700 0.374 0.000 2.411 60 N HA -0.010 4.817 4.740 0.146 0.000 0.265 60 N C -1.967 173.659 175.510 0.194 0.000 1.266 60 N CA -1.024 52.216 53.050 0.316 0.000 0.889 60 N CB 0.997 39.660 38.487 0.295 0.000 1.069 60 N HN 0.341 nan 8.380 nan 0.000 0.476 61 P HA -0.150 nan 4.420 nan 0.000 0.216 61 P C 1.175 178.517 177.300 0.069 0.000 1.150 61 P CA 1.436 64.593 63.100 0.094 0.000 0.843 61 P CB 0.053 31.796 31.700 0.071 0.000 0.787 62 S N -1.816 113.928 115.700 0.074 0.000 2.515 62 S HA -0.005 4.552 4.470 0.146 0.000 0.231 62 S C 1.459 176.081 174.600 0.037 0.000 0.987 62 S CA 0.798 59.029 58.200 0.052 0.000 0.936 62 S CB -1.005 62.230 63.200 0.058 0.000 0.766 62 S HN 0.120 nan 8.310 nan 0.000 0.528 63 L N -0.159 121.088 121.223 0.040 0.000 2.966 63 L HA 0.400 4.827 4.340 0.146 0.000 0.262 63 L C 2.069 178.900 176.870 -0.065 0.000 1.165 63 L CA -0.156 54.686 54.840 0.003 0.000 0.978 63 L CB 0.038 42.112 42.059 0.026 0.000 1.337 63 L HN 0.147 nan 8.230 nan 0.000 0.563 64 K N 1.247 121.616 120.400 -0.051 0.000 2.089 64 K HA -0.240 4.168 4.320 0.146 0.000 0.210 64 K C 2.184 178.645 176.600 -0.232 0.000 1.048 64 K CA 2.125 58.315 56.287 -0.161 0.000 0.926 64 K CB 0.016 32.510 32.500 -0.010 0.000 0.714 64 K HN 0.395 nan 8.250 nan 0.000 0.448 65 S N 0.026 115.653 115.700 -0.122 0.000 2.447 65 S HA -0.078 4.480 4.470 0.146 0.000 0.233 65 S C 1.714 176.240 174.600 -0.123 0.000 1.006 65 S CA 0.636 58.773 58.200 -0.105 0.000 0.957 65 S CB -0.128 63.038 63.200 -0.057 0.000 0.773 65 S HN 0.356 nan 8.310 nan 0.000 0.507 66 R N -0.492 119.928 120.500 -0.133 0.000 2.308 66 R HA 0.413 4.841 4.340 0.146 0.000 0.202 66 R C -0.585 175.615 176.300 -0.167 0.000 0.898 66 R CA -0.153 55.875 56.100 -0.120 0.000 1.046 66 R CB 0.117 30.370 30.300 -0.078 0.000 1.026 66 R HN 0.325 nan 8.270 nan 0.000 0.512 67 L N 0.844 121.906 121.223 -0.269 0.000 2.329 67 L HA 0.381 4.808 4.340 0.146 0.000 0.279 67 L C -0.962 175.627 176.870 -0.468 0.000 1.014 67 L CA 0.108 54.752 54.840 -0.326 0.000 0.814 67 L CB 2.195 44.066 42.059 -0.314 0.000 1.257 67 L HN -0.151 nan 8.230 nan 0.000 0.424 68 T N 5.943 120.366 114.554 -0.218 0.000 2.879 68 T HA 0.619 5.056 4.350 0.146 0.000 0.290 68 T C -0.518 174.249 174.700 0.112 0.000 0.993 68 T CA -0.212 61.857 62.100 -0.052 0.000 0.975 68 T CB 0.987 69.835 68.868 -0.034 0.000 0.981 68 T HN 0.371 nan 8.240 nan 0.000 0.439 69 I N 3.320 124.090 120.570 0.334 0.000 2.433 69 I HA 0.580 4.837 4.170 0.146 0.000 0.292 69 I C 0.411 176.669 176.117 0.235 0.000 1.001 69 I CA -0.698 60.777 61.300 0.292 0.000 1.119 69 I CB 2.126 40.363 38.000 0.394 0.000 1.289 69 I HN 0.697 nan 8.210 nan 0.000 0.438 70 T N 3.615 118.286 114.554 0.196 0.000 2.906 70 T HA 0.752 5.190 4.350 0.146 0.000 0.295 70 T C -0.760 174.031 174.700 0.152 0.000 1.075 70 T CA -0.760 61.430 62.100 0.150 0.000 1.005 70 T CB 2.419 71.346 68.868 0.099 0.000 1.136 70 T HN 0.472 nan 8.240 nan 0.000 0.498 71 I N 0.803 121.444 120.570 0.118 0.000 2.608 71 I HA 0.514 4.772 4.170 0.146 0.000 0.295 71 I C -1.506 174.640 176.117 0.048 0.000 1.049 71 I CA -0.642 60.710 61.300 0.087 0.000 1.063 71 I CB 1.981 40.050 38.000 0.115 0.000 1.248 71 I HN 0.737 nan 8.210 nan 0.000 0.424 72 D N 4.628 125.036 120.400 0.014 0.000 2.462 72 D HA 0.169 4.897 4.640 0.146 0.000 0.249 72 D C 1.002 177.289 176.300 -0.022 0.000 1.117 72 D CA -0.221 53.780 54.000 0.002 0.000 0.900 72 D CB 1.321 42.118 40.800 -0.004 0.000 1.039 72 D HN 0.689 nan 8.370 nan 0.000 0.516 73 T N -0.300 114.253 114.554 -0.001 0.000 2.833 73 T HA -0.195 4.243 4.350 0.146 0.000 0.269 73 T C 1.868 176.552 174.700 -0.026 0.000 1.054 73 T CA 1.500 63.595 62.100 -0.009 0.000 1.135 73 T CB -0.190 68.700 68.868 0.037 0.000 0.869 73 T HN 0.266 nan 8.240 nan 0.000 0.466 74 S N 1.947 117.637 115.700 -0.016 0.000 2.402 74 S HA -0.030 4.527 4.470 0.146 0.000 0.229 74 S C 2.098 176.679 174.600 -0.033 0.000 1.021 74 S CA 0.309 58.497 58.200 -0.019 0.000 0.974 74 S CB -0.434 62.760 63.200 -0.010 0.000 0.800 74 S HN 0.580 nan 8.310 nan 0.000 0.484 75 R N 0.922 121.398 120.500 -0.040 0.000 2.334 75 R HA 0.277 4.705 4.340 0.146 0.000 0.216 75 R C -0.158 176.093 176.300 -0.081 0.000 0.905 75 R CA 0.000 56.070 56.100 -0.050 0.000 1.064 75 R CB -0.081 30.195 30.300 -0.039 0.000 1.046 75 R HN 0.356 nan 8.270 nan 0.000 0.508 76 K N 1.532 121.869 120.400 -0.105 0.000 3.148 76 K HA -0.233 4.174 4.320 0.146 0.000 0.267 76 K C -0.751 175.711 176.600 -0.229 0.000 0.996 76 K CA 0.833 57.010 56.287 -0.183 0.000 0.737 76 K CB -1.147 31.249 32.500 -0.174 0.000 1.308 76 K HN 0.362 nan 8.250 nan 0.000 0.470 77 Q N 0.292 119.990 119.800 -0.171 0.000 2.375 77 Q HA 0.676 5.103 4.340 0.146 0.000 0.271 77 Q C -0.600 175.343 176.000 -0.095 0.000 1.074 77 Q CA -1.086 54.636 55.803 -0.136 0.000 0.808 77 Q CB 2.021 30.722 28.738 -0.062 0.000 1.327 77 Q HN 0.334 nan 8.270 nan 0.000 0.441 78 L N -1.930 119.263 121.223 -0.051 0.000 2.323 78 L HA 0.891 5.318 4.340 0.146 0.000 0.265 78 L C -0.637 176.385 176.870 0.253 0.000 1.012 78 L CA -0.670 54.225 54.840 0.092 0.000 0.820 78 L CB 2.305 44.426 42.059 0.102 0.000 1.334 78 L HN 0.361 nan 8.230 nan 0.000 0.427 79 S N 1.707 117.578 115.700 0.285 0.000 2.542 79 S HA 0.718 5.275 4.470 0.146 0.000 0.293 79 S C -0.962 173.731 174.600 0.155 0.000 1.089 79 S CA -0.648 57.687 58.200 0.226 0.000 0.961 79 S CB 2.041 65.290 63.200 0.082 0.000 1.062 79 S HN 0.727 nan 8.310 nan 0.000 0.483 80 L N 1.834 122.935 121.223 -0.204 0.000 2.329 80 L HA 0.820 5.248 4.340 0.146 0.000 0.279 80 L C -0.539 176.133 176.870 -0.330 0.000 1.014 80 L CA -0.019 54.530 54.840 -0.484 0.000 0.814 80 L CB 1.800 43.068 42.059 -1.319 0.000 1.257 80 L HN 0.633 nan 8.230 nan 0.000 0.424 81 S N 3.612 119.177 115.700 -0.226 0.000 2.538 81 S HA 0.900 5.457 4.470 0.146 0.000 0.288 81 S C -1.243 173.248 174.600 -0.180 0.000 1.108 81 S CA -0.235 57.856 58.200 -0.183 0.000 0.971 81 S CB 1.514 64.648 63.200 -0.110 0.000 1.041 81 S HN 0.911 nan 8.310 nan 0.000 0.483 82 V N 1.112 121.012 119.914 -0.023 0.000 3.088 82 V HA 0.794 5.001 4.120 0.146 0.000 0.272 82 V C -0.567 175.531 176.094 0.006 0.000 1.611 82 V CA -0.539 61.756 62.300 -0.008 0.000 0.990 82 V CB 0.943 32.756 31.823 -0.017 0.000 1.234 82 V HN 0.965 nan 8.190 nan 0.000 0.453 83 T N -0.066 114.500 114.554 0.020 0.000 2.773 83 T HA 0.855 5.292 4.350 0.146 0.000 0.278 83 T C 1.256 175.980 174.700 0.040 0.000 1.011 83 T CA -0.057 62.059 62.100 0.026 0.000 1.014 83 T CB 1.666 70.548 68.868 0.023 0.000 1.293 83 T HN 2.170 nan 8.240 nan 0.000 0.554 84 A N 0.052 122.898 122.820 0.043 0.000 2.076 84 A HA 0.247 4.654 4.320 0.146 0.000 0.220 84 A C 2.427 180.044 177.584 0.054 0.000 1.160 84 A CA 1.827 53.896 52.037 0.053 0.000 0.653 84 A CB -1.521 17.509 19.000 0.050 0.000 0.801 84 A HN 1.298 nan 8.150 nan 0.000 0.455 85 A N -0.486 122.362 122.820 0.047 0.000 2.121 85 A HA -0.079 4.328 4.320 0.146 0.000 0.218 85 A C 1.401 179.019 177.584 0.055 0.000 1.154 85 A CA 1.439 53.503 52.037 0.045 0.000 0.679 85 A CB -0.236 18.786 19.000 0.037 0.000 0.795 85 A HN 0.469 nan 8.150 nan 0.000 0.458 86 D N -0.130 120.314 120.400 0.074 0.000 2.349 86 D HA 0.078 4.805 4.640 0.146 0.000 0.214 86 D C -0.030 176.376 176.300 0.177 0.000 1.063 86 D CA 0.205 54.281 54.000 0.126 0.000 0.847 86 D CB 0.162 41.033 40.800 0.119 0.000 0.933 86 D HN 0.189 nan 8.370 nan 0.000 0.513 87 S N 0.882 116.653 115.700 0.118 0.000 2.481 87 S HA 0.449 5.007 4.470 0.146 0.000 0.282 87 S C 0.258 174.913 174.600 0.092 0.000 1.243 87 S CA -0.249 58.022 58.200 0.119 0.000 1.078 87 S CB 0.868 64.122 63.200 0.090 0.000 0.916 87 S HN 0.345 nan 8.310 nan 0.000 0.495 88 A N 3.203 126.095 122.820 0.120 0.000 2.544 88 A HA 0.567 4.974 4.320 0.146 0.000 0.291 88 A C -1.106 176.492 177.584 0.023 0.000 1.055 88 A CA -0.747 51.282 52.037 -0.013 0.000 0.651 88 A CB 0.604 19.458 19.000 -0.244 0.000 1.296 88 A HN 0.495 nan 8.150 nan 0.000 0.431 89 V N 1.288 121.154 119.914 -0.081 0.000 2.488 89 V HA 0.331 4.538 4.120 0.146 0.000 0.277 89 V C -0.997 174.961 176.094 -0.227 0.000 1.046 89 V CA 0.285 62.504 62.300 -0.135 0.000 0.986 89 V CB 0.265 31.931 31.823 -0.261 0.000 0.989 89 V HN 0.632 nan 8.190 nan 0.000 0.475 90 Y N 4.634 124.849 120.300 -0.142 0.000 2.331 90 Y HA 0.512 5.149 4.550 0.144 0.000 0.338 90 Y C -0.180 175.777 175.900 0.095 0.000 0.976 90 Y CA -0.556 57.570 58.100 0.042 0.000 1.137 90 Y CB 0.992 39.492 38.460 0.067 0.000 1.172 90 Y HN 0.526 nan 8.280 nan 0.000 0.478 91 Y N 1.716 122.255 120.300 0.398 0.000 2.342 91 Y HA 0.412 5.049 4.550 0.146 0.000 0.334 91 Y C 0.153 176.106 175.900 0.089 0.000 1.067 91 Y CA -0.748 57.527 58.100 0.291 0.000 1.128 91 Y CB 1.300 39.989 38.460 0.381 0.000 1.200 91 Y HN 0.582 nan 8.280 nan 0.000 0.464 92 c N 3.578 122.167 118.600 -0.017 0.000 2.388 92 c HA 0.913 5.570 4.570 0.146 0.000 0.362 92 c C -0.077 173.853 174.090 -0.267 0.000 1.266 92 c CA -0.221 55.817 56.329 -0.484 0.000 2.028 92 c CB -1.335 40.801 42.510 -0.622 0.000 2.440 92 c HN 0.870 nan 8.230 nan 0.000 0.547 93 A N 5.591 128.177 122.820 -0.391 0.000 2.556 93 A HA 0.822 5.230 4.320 0.146 0.000 0.294 93 A C -0.980 176.483 177.584 -0.203 0.000 1.091 93 A CA -0.690 51.065 52.037 -0.470 0.000 0.704 93 A CB 1.105 19.406 19.000 -1.166 0.000 1.300 93 A HN 0.927 nan 8.150 nan 0.000 0.406 94 R N 1.165 121.558 120.500 -0.177 0.000 2.295 94 R HA 0.403 4.831 4.340 0.146 0.000 0.324 94 R C -0.763 175.521 176.300 -0.027 0.000 0.968 94 R CA -0.201 55.800 56.100 -0.164 0.000 0.837 94 R CB 0.923 31.100 30.300 -0.204 0.000 1.133 94 R HN 0.814 nan 8.270 nan 0.000 0.450 95 E N 5.432 125.613 120.200 -0.032 0.000 2.046 95 E HA 0.029 4.466 4.350 0.146 0.000 0.279 95 E C -1.107 175.393 176.600 -0.166 0.000 0.989 95 E CA -0.754 55.624 56.400 -0.037 0.000 0.798 95 E CB 0.538 30.219 29.700 -0.031 0.000 1.086 95 E HN 0.454 nan 8.360 nan 0.000 0.399 96 W N 4.429 125.584 121.300 -0.242 0.000 2.322 96 W HA 0.255 5.003 4.660 0.146 0.000 0.328 96 W C -0.985 175.273 176.519 -0.435 0.000 1.395 96 W CA -0.834 56.313 57.345 -0.330 0.000 1.267 96 W CB 0.510 29.769 29.460 -0.335 0.000 1.259 96 W HN 0.486 nan 8.180 nan 0.000 0.560 97 A N 5.911 128.474 122.820 -0.429 0.000 2.586 97 A HA 0.605 5.012 4.320 0.146 0.000 0.320 97 A C -0.926 176.360 177.584 -0.496 0.000 1.281 97 A CA -0.445 51.196 52.037 -0.660 0.000 0.775 97 A CB 0.514 18.874 19.000 -1.067 0.000 1.122 97 A HN 0.665 nan 8.150 nan 0.000 0.470 98 E N 1.063 120.855 120.200 -0.681 0.000 2.396 98 E HA 0.111 4.548 4.350 0.146 0.000 0.280 98 E C -1.315 174.946 176.600 -0.565 0.000 1.065 98 E CA -0.641 55.455 56.400 -0.508 0.000 0.831 98 E CB 1.208 30.685 29.700 -0.372 0.000 1.272 98 E HN 0.314 nan 8.360 nan 0.000 0.443 99 D N 2.352 122.554 120.400 -0.329 0.000 2.891 99 D HA -0.038 4.689 4.640 0.146 0.000 0.223 99 D C -0.837 175.243 176.300 -0.366 0.000 1.109 99 D CA 0.470 54.302 54.000 -0.279 0.000 1.196 99 D CB -0.930 39.780 40.800 -0.150 0.000 1.188 99 D HN 0.218 nan 8.370 nan 0.000 0.442 100 F N 1.454 121.462 119.950 0.096 0.000 2.464 100 F HA 0.109 4.724 4.527 0.146 0.000 0.353 100 F C 2.057 177.940 175.800 0.138 0.000 1.191 100 F CA -0.561 57.415 58.000 -0.041 0.000 1.147 100 F CB 0.323 39.087 39.000 -0.393 0.000 1.294 100 F HN 0.221 nan 8.300 nan 0.000 0.583 101 H N 1.559 120.725 119.070 0.160 0.000 2.562 101 H HA 0.247 4.891 4.556 0.146 0.000 0.267 101 H C -0.218 175.238 175.328 0.213 0.000 0.959 101 H CA 0.410 56.566 56.048 0.179 0.000 1.204 101 H CB 0.208 30.027 29.762 0.095 0.000 1.430 101 H HN 0.412 nan 8.280 nan 0.000 0.545 102 V N 0.643 120.313 119.914 -0.407 0.000 2.808 102 V HA 0.441 4.648 4.120 0.146 0.000 0.308 102 V C -2.077 174.003 176.094 -0.024 0.000 1.099 102 V CA -0.755 61.448 62.300 -0.161 0.000 0.920 102 V CB 2.215 33.824 31.823 -0.357 0.000 1.014 102 V HN 0.300 nan 8.190 nan 0.000 0.425 103 W N 3.163 124.411 121.300 -0.087 0.000 2.936 103 W HA 0.793 5.540 4.660 0.146 0.000 0.338 103 W C 0.573 177.099 176.519 0.012 0.000 1.121 103 W CA -0.332 56.986 57.345 -0.046 0.000 1.209 103 W CB 1.755 31.147 29.460 -0.114 0.000 1.420 103 W HN 0.885 nan 8.180 nan 0.000 0.516 104 G N 0.467 109.440 108.800 0.287 0.000 2.653 104 G HA2 0.251 4.298 3.960 0.146 0.000 0.265 104 G HA3 0.251 4.298 3.960 0.146 0.000 0.265 104 G C 0.552 175.663 174.900 0.351 0.000 1.237 104 G CA -0.371 44.871 45.100 0.237 0.000 0.946 104 G HN 0.654 nan 8.290 nan 0.000 0.522 105 Q N -0.897 119.044 119.800 0.235 0.000 2.435 105 Q HA 0.348 4.775 4.340 0.146 0.000 0.207 105 Q C 1.003 177.122 176.000 0.199 0.000 0.956 105 Q CA 0.452 56.393 55.803 0.230 0.000 0.917 105 Q CB -0.049 28.759 28.738 0.116 0.000 0.997 105 Q HN 1.448 nan 8.270 nan 0.000 0.497 106 G N 0.122 108.995 108.800 0.120 0.000 2.690 106 G HA2 -0.169 3.878 3.960 0.146 0.000 0.686 106 G HA3 -0.169 3.878 3.960 0.146 0.000 0.686 106 G C -0.918 173.938 174.900 -0.074 0.000 1.277 106 G CA -0.248 44.736 45.100 -0.193 0.000 0.799 106 G HN 0.249 nan 8.290 nan 0.000 0.613 107 T N 1.524 116.057 114.554 -0.035 0.000 2.848 107 T HA 0.636 5.074 4.350 0.146 0.000 0.285 107 T C 0.633 175.335 174.700 0.005 0.000 0.995 107 T CA -0.454 61.646 62.100 -0.000 0.000 0.970 107 T CB 0.591 69.483 68.868 0.038 0.000 0.976 107 T HN 0.637 nan 8.240 nan 0.000 0.441 108 M N 4.173 123.756 119.600 -0.029 0.000 2.200 108 M HA 0.410 4.978 4.480 0.146 0.000 0.355 108 M C -0.732 175.560 176.300 -0.014 0.000 1.283 108 M CA -0.452 54.836 55.300 -0.020 0.000 1.124 108 M CB 1.110 33.674 32.600 -0.060 0.000 1.625 108 M HN 0.251 nan 8.290 nan 0.000 0.463 109 V N 2.931 122.874 119.914 0.049 0.000 2.444 109 V HA 0.683 4.890 4.120 0.146 0.000 0.294 109 V C -0.271 175.841 176.094 0.030 0.000 1.022 109 V CA -0.843 61.463 62.300 0.010 0.000 0.850 109 V CB 1.639 33.448 31.823 -0.024 0.000 0.992 109 V HN 0.939 nan 8.190 nan 0.000 0.426 110 A N 4.611 127.418 122.820 -0.021 0.000 2.304 110 A HA 0.808 5.216 4.320 0.146 0.000 0.323 110 A C -0.620 176.990 177.584 0.045 0.000 1.195 110 A CA -0.521 51.525 52.037 0.015 0.000 0.826 110 A CB 1.370 20.342 19.000 -0.047 0.000 1.184 110 A HN 0.686 nan 8.150 nan 0.000 0.496 111 V N 2.616 122.575 119.914 0.075 0.000 2.318 111 V HA 0.608 4.815 4.120 0.146 0.000 0.271 111 V C 0.367 176.524 176.094 0.104 0.000 1.030 111 V CA 0.103 62.446 62.300 0.071 0.000 0.844 111 V CB 0.368 32.224 31.823 0.055 0.000 1.015 111 V HN 0.939 nan 8.190 nan 0.000 0.460 112 S N 2.693 118.467 115.700 0.124 0.000 2.570 112 S HA 0.408 4.965 4.470 0.146 0.000 0.270 112 S C 0.901 175.568 174.600 0.110 0.000 1.149 112 S CA 0.145 58.434 58.200 0.148 0.000 0.837 112 S CB 2.218 65.592 63.200 0.290 0.000 1.124 112 S HN 0.834 nan 8.310 nan 0.000 0.465 113 S N 1.889 117.630 115.700 0.068 0.000 2.496 113 S HA 0.367 4.924 4.470 0.146 0.000 0.224 113 S C 0.970 175.588 174.600 0.030 0.000 0.996 113 S CA 0.362 58.586 58.200 0.039 0.000 0.927 113 S CB -0.471 62.737 63.200 0.013 0.000 0.774 113 S HN 1.160 nan 8.310 nan 0.000 0.524 114 A N 2.513 125.341 122.820 0.013 0.000 2.466 114 A HA 0.523 4.931 4.320 0.146 0.000 0.238 114 A C 0.729 178.354 177.584 0.067 0.000 1.074 114 A CA 0.034 52.025 52.037 -0.078 0.000 0.774 114 A CB -0.020 18.726 19.000 -0.424 0.000 1.015 114 A HN 0.734 nan 8.150 nan 0.000 0.498 115 S N 0.578 116.301 115.700 0.038 0.000 2.646 115 S HA 0.568 5.125 4.470 0.146 0.000 0.276 115 S C 0.345 175.103 174.600 0.262 0.000 1.222 115 S CA 0.057 58.332 58.200 0.125 0.000 1.014 115 S CB 0.902 64.142 63.200 0.066 0.000 0.991 115 S HN 1.525 nan 8.310 nan 0.000 0.533 116 T N -0.164 114.539 114.554 0.249 0.000 2.919 116 T HA 0.384 4.821 4.350 0.146 0.000 0.302 116 T C -0.584 174.270 174.700 0.258 0.000 1.031 116 T CA -0.472 61.805 62.100 0.294 0.000 1.127 116 T CB -0.169 68.797 68.868 0.164 0.000 0.952 116 T HN 0.724 nan 8.240 nan 0.000 0.540 117 K N 2.036 122.638 120.400 0.336 0.000 2.565 117 K HA 0.512 4.920 4.320 0.146 0.000 0.249 117 K C 0.321 177.088 176.600 0.278 0.000 0.958 117 K CA -0.939 55.498 56.287 0.250 0.000 0.806 117 K CB 2.195 34.818 32.500 0.205 0.000 1.194 117 K HN 0.897 nan 8.250 nan 0.000 0.434 118 G N 3.018 111.940 108.800 0.203 0.000 2.569 118 G HA2 0.284 4.332 3.960 0.146 0.000 0.249 118 G HA3 0.284 4.332 3.960 0.146 0.000 0.249 118 G C -2.295 172.637 174.900 0.054 0.000 1.216 118 G CA -0.799 44.400 45.100 0.166 0.000 0.845 118 G HN 0.278 nan 8.290 nan 0.000 0.568 119 P HA 0.254 nan 4.420 nan 0.000 0.277 119 P C -0.507 176.746 177.300 -0.080 0.000 1.240 119 P CA -0.419 62.663 63.100 -0.031 0.000 0.798 119 P CB 1.457 33.067 31.700 -0.149 0.000 0.979 120 S N 0.660 116.299 115.700 -0.102 0.000 2.475 120 S HA 0.337 4.894 4.470 0.146 0.000 0.281 120 S C 0.050 174.349 174.600 -0.501 0.000 1.198 120 S CA -0.561 57.448 58.200 -0.319 0.000 1.063 120 S CB 0.457 63.486 63.200 -0.285 0.000 0.972 120 S HN 0.190 nan 8.310 nan 0.000 0.486 121 V N 4.886 124.449 119.914 -0.585 0.000 2.370 121 V HA 0.516 4.724 4.120 0.146 0.000 0.283 121 V C -0.957 174.792 176.094 -0.575 0.000 1.023 121 V CA -0.560 61.477 62.300 -0.439 0.000 0.857 121 V CB 0.423 32.103 31.823 -0.238 0.000 0.985 121 V HN 0.721 nan 8.190 nan 0.000 0.443 122 F N 6.106 126.066 119.950 0.017 0.000 2.495 122 F HA 0.623 5.191 4.527 0.069 0.000 0.327 122 F C -2.186 173.636 175.800 0.037 0.000 1.103 122 F CA -2.927 55.087 58.000 0.024 0.000 0.949 122 F CB 2.025 41.039 39.000 0.024 0.000 1.142 122 F HN 0.286 nan 8.300 nan 0.000 0.457 123 P HA 0.250 nan 4.420 nan 0.000 0.279 123 P C -0.967 176.428 177.300 0.159 0.000 1.239 123 P CA -0.186 63.019 63.100 0.174 0.000 0.789 123 P CB 1.216 33.003 31.700 0.146 0.000 0.933 124 L N 2.411 123.724 121.223 0.149 0.000 2.283 124 L HA 0.470 4.897 4.340 0.146 0.000 0.281 124 L C 0.934 177.843 176.870 0.066 0.000 1.033 124 L CA -0.951 53.946 54.840 0.095 0.000 0.848 124 L CB 0.824 42.935 42.059 0.086 0.000 1.226 124 L HN 0.371 nan 8.230 nan 0.000 0.429 125 A N 5.153 128.002 122.820 0.048 0.000 2.498 125 A HA 0.407 4.814 4.320 0.146 0.000 0.239 125 A C -2.171 175.410 177.584 -0.005 0.000 1.068 125 A CA -0.828 51.229 52.037 0.032 0.000 0.766 125 A CB -0.459 18.560 19.000 0.032 0.000 1.003 125 A HN 0.432 nan 8.150 nan 0.000 0.497 126 P HA 0.211 nan 4.420 nan 0.000 0.265 126 P C -0.392 176.883 177.300 -0.040 0.000 1.193 126 P CA 0.439 63.498 63.100 -0.068 0.000 0.765 126 P CB 0.826 32.478 31.700 -0.080 0.000 0.823 127 S N 1.486 117.157 115.700 -0.049 0.000 2.543 127 S HA 0.337 4.894 4.470 0.146 0.000 0.273 127 S C 0.662 175.241 174.600 -0.035 0.000 1.152 127 S CA -0.460 57.721 58.200 -0.032 0.000 0.910 127 S CB 0.863 64.047 63.200 -0.026 0.000 1.105 127 S HN 0.162 nan 8.310 nan 0.000 0.465 128 S N 3.109 118.794 115.700 -0.025 0.000 2.406 128 S HA 0.083 4.640 4.470 0.146 0.000 0.224 128 S C 1.516 176.105 174.600 -0.019 0.000 1.030 128 S CA 0.435 58.622 58.200 -0.022 0.000 0.958 128 S CB -0.131 63.060 63.200 -0.015 0.000 0.811 128 S HN 0.753 nan 8.310 nan 0.000 0.489 129 K N 1.868 122.258 120.400 -0.016 0.000 2.442 129 K HA -0.033 4.375 4.320 0.146 0.000 0.198 129 K C 2.166 178.755 176.600 -0.018 0.000 1.044 129 K CA 1.166 57.444 56.287 -0.015 0.000 0.948 129 K CB -0.168 32.325 32.500 -0.013 0.000 0.762 129 K HN 0.445 nan 8.250 nan 0.000 0.472 130 S N -0.309 115.378 115.700 -0.022 0.000 2.428 130 S HA -0.065 4.492 4.470 0.146 0.000 0.230 130 S C 1.141 175.725 174.600 -0.026 0.000 1.014 130 S CA 0.622 58.805 58.200 -0.027 0.000 0.957 130 S CB 0.058 63.239 63.200 -0.033 0.000 0.784 130 S HN 0.133 nan 8.310 nan 0.000 0.499 131 T N 0.774 115.315 114.554 -0.021 0.000 2.932 131 T HA 0.530 4.967 4.350 0.146 0.000 0.289 131 T C 0.757 175.452 174.700 -0.008 0.000 1.039 131 T CA -0.123 61.968 62.100 -0.015 0.000 1.024 131 T CB 1.842 70.703 68.868 -0.012 0.000 1.090 131 T HN 0.278 nan 8.240 nan 0.000 0.496 132 S N 1.159 116.858 115.700 -0.001 0.000 2.556 132 S HA 0.224 4.781 4.470 0.146 0.000 0.216 132 S C 1.736 176.339 174.600 0.006 0.000 0.970 132 S CA 0.375 58.577 58.200 0.002 0.000 0.912 132 S CB 0.040 63.243 63.200 0.005 0.000 0.790 132 S HN 0.819 nan 8.310 nan 0.000 0.504 133 G N 0.647 109.452 108.800 0.008 0.000 2.985 133 G HA2 0.431 4.478 3.960 0.146 0.000 0.209 133 G HA3 0.431 4.478 3.960 0.146 0.000 0.209 133 G C 1.093 175.996 174.900 0.005 0.000 1.165 133 G CA -0.040 45.067 45.100 0.011 0.000 0.776 133 G HN 1.290 nan 8.290 nan 0.000 0.541 134 G N -0.235 108.565 108.800 0.000 0.000 2.153 134 G HA2 -0.183 3.864 3.960 0.146 0.000 0.252 134 G HA3 -0.183 3.864 3.960 0.146 0.000 0.252 134 G C 0.488 175.385 174.900 -0.005 0.000 0.994 134 G CA 1.287 46.386 45.100 -0.002 0.000 0.698 134 G HN 1.409 nan 8.290 nan 0.000 0.521 135 T N -3.064 111.485 114.554 -0.009 0.000 2.807 135 T HA 0.889 5.326 4.350 0.146 0.000 0.277 135 T C 0.271 174.955 174.700 -0.026 0.000 1.006 135 T CA 0.285 62.375 62.100 -0.017 0.000 1.006 135 T CB 2.005 70.861 68.868 -0.020 0.000 1.274 135 T HN 1.693 nan 8.240 nan 0.000 0.569 136 A N 0.073 122.870 122.820 -0.039 0.000 2.304 136 A HA 0.833 5.240 4.320 0.146 0.000 0.301 136 A C 0.155 177.689 177.584 -0.083 0.000 1.132 136 A CA -0.498 51.505 52.037 -0.056 0.000 0.819 136 A CB 0.032 18.995 19.000 -0.061 0.000 1.094 136 A HN 1.560 nan 8.150 nan 0.000 0.492 137 A N 1.161 123.927 122.820 -0.091 0.000 2.393 137 A HA 0.728 5.135 4.320 0.146 0.000 0.306 137 A C -0.735 176.767 177.584 -0.136 0.000 1.050 137 A CA -0.457 51.513 52.037 -0.110 0.000 0.724 137 A CB 0.861 19.822 19.000 -0.065 0.000 1.248 137 A HN 1.955 nan 8.150 nan 0.000 0.424 138 L N -0.245 120.858 121.223 -0.200 0.000 2.359 138 L HA 1.109 5.536 4.340 0.146 0.000 0.256 138 L C 0.053 176.845 176.870 -0.130 0.000 1.026 138 L CA -0.041 54.690 54.840 -0.181 0.000 0.828 138 L CB 1.675 43.546 42.059 -0.314 0.000 1.406 138 L HN 1.421 nan 8.230 nan 0.000 0.413 139 G N -1.226 107.613 108.800 0.064 0.000 2.427 139 G HA2 0.533 4.580 3.960 0.146 0.000 0.306 139 G HA3 0.533 4.580 3.960 0.146 0.000 0.306 139 G C -2.031 173.135 174.900 0.444 0.000 1.280 139 G CA -0.313 44.976 45.100 0.315 0.000 0.837 139 G HN 0.812 nan 8.290 nan 0.000 0.482 140 c N -0.370 118.476 118.600 0.411 0.000 2.482 140 c HA 0.693 5.351 4.570 0.146 0.000 0.317 140 c C -0.414 173.776 174.090 0.167 0.000 1.197 140 c CA -0.559 55.898 56.329 0.213 0.000 1.432 140 c CB 0.632 43.164 42.510 0.036 0.000 2.062 140 c HN 0.807 nan 8.230 nan 0.000 0.471 141 L N 4.719 126.039 121.223 0.163 0.000 2.264 141 L HA 0.693 5.121 4.340 0.146 0.000 0.289 141 L C -0.575 176.379 176.870 0.140 0.000 1.044 141 L CA 0.298 55.241 54.840 0.172 0.000 0.807 141 L CB 1.014 43.210 42.059 0.228 0.000 1.192 141 L HN 0.513 nan 8.230 nan 0.000 0.425 142 V N 5.863 125.854 119.914 0.128 0.000 2.293 142 V HA 0.444 4.651 4.120 0.146 0.000 0.275 142 V C 0.028 176.255 176.094 0.222 0.000 1.021 142 V CA -0.639 61.718 62.300 0.097 0.000 0.815 142 V CB 0.782 32.626 31.823 0.035 0.000 1.025 142 V HN 0.752 nan 8.190 nan 0.000 0.448 143 K N 2.809 123.316 120.400 0.177 0.000 2.259 143 K HA 0.473 4.881 4.320 0.146 0.000 0.252 143 K C -0.584 176.116 176.600 0.167 0.000 0.936 143 K CA -0.530 55.874 56.287 0.195 0.000 0.810 143 K CB 1.093 33.738 32.500 0.241 0.000 1.143 143 K HN 0.627 nan 8.250 nan 0.000 0.427 144 D N 2.022 122.474 120.400 0.087 0.000 2.718 144 D HA -0.211 4.516 4.640 0.146 0.000 0.242 144 D C -1.109 175.246 176.300 0.091 0.000 1.123 144 D CA 1.154 55.179 54.000 0.041 0.000 0.690 144 D CB -1.536 39.301 40.800 0.061 0.000 1.059 144 D HN 0.487 nan 8.370 nan 0.000 0.429 145 Y N -1.470 118.861 120.300 0.052 0.000 2.567 145 Y HA 0.797 5.421 4.550 0.123 0.000 0.333 145 Y C -0.682 175.378 175.900 0.267 0.000 1.106 145 Y CA -1.675 56.421 58.100 -0.006 0.000 1.157 145 Y CB 1.461 39.677 38.460 -0.407 0.000 1.277 145 Y HN -0.044 nan 8.280 nan 0.000 0.490 146 F N 3.094 123.230 119.950 0.309 0.000 2.654 146 F HA 0.596 5.208 4.527 0.141 0.000 0.314 146 F C -2.977 173.069 175.800 0.410 0.000 1.116 146 F CA -2.125 56.085 58.000 0.350 0.000 1.017 146 F CB 2.195 41.319 39.000 0.207 0.000 1.285 146 F HN 0.448 nan 8.300 nan 0.000 0.448 147 P HA 0.236 nan 4.420 nan 0.000 0.317 147 P C -0.999 176.229 177.300 -0.119 0.000 1.307 147 P CA -0.209 62.391 63.100 -0.834 0.000 0.749 147 P CB 0.974 32.114 31.700 -0.932 0.000 1.377 148 E N 0.129 120.123 120.200 -0.344 0.000 2.392 148 E HA 0.239 4.677 4.350 0.146 0.000 0.259 148 E C -1.859 174.685 176.600 -0.095 0.000 1.108 148 E CA -1.201 55.085 56.400 -0.190 0.000 0.916 148 E CB -0.106 29.339 29.700 -0.424 0.000 0.989 148 E HN 0.428 nan 8.360 nan 0.000 0.432 149 P HA 0.285 nan 4.420 nan 0.000 0.290 149 P C -1.070 176.234 177.300 0.006 0.000 1.307 149 P CA -0.642 62.459 63.100 0.001 0.000 0.948 149 P CB 1.326 33.008 31.700 -0.032 0.000 1.312 150 V N 0.858 120.688 119.914 -0.140 0.000 2.472 150 V HA 0.464 4.672 4.120 0.146 0.000 0.290 150 V C 0.562 176.588 176.094 -0.114 0.000 1.037 150 V CA -0.128 62.021 62.300 -0.252 0.000 0.908 150 V CB 1.484 32.910 31.823 -0.663 0.000 0.985 150 V HN 0.811 nan 8.190 nan 0.000 0.454 151 T N 2.180 116.681 114.554 -0.090 0.000 2.895 151 T HA 0.811 5.248 4.350 0.146 0.000 0.283 151 T C -0.779 173.879 174.700 -0.071 0.000 1.014 151 T CA -0.716 61.354 62.100 -0.051 0.000 1.037 151 T CB 1.764 70.611 68.868 -0.035 0.000 1.006 151 T HN 0.325 nan 8.240 nan 0.000 0.468 152 V N 2.536 122.427 119.914 -0.039 0.000 2.588 152 V HA 0.736 4.943 4.120 0.146 0.000 0.304 152 V C 0.065 176.133 176.094 -0.044 0.000 1.042 152 V CA -0.813 61.436 62.300 -0.085 0.000 0.877 152 V CB 1.641 33.428 31.823 -0.060 0.000 0.996 152 V HN 1.288 nan 8.190 nan 0.000 0.425 153 S N 2.574 118.202 115.700 -0.120 0.000 2.677 153 S HA 0.841 5.398 4.470 0.146 0.000 0.304 153 S C -1.676 172.828 174.600 -0.160 0.000 1.108 153 S CA -0.784 57.405 58.200 -0.018 0.000 0.944 153 S CB 1.941 65.148 63.200 0.012 0.000 1.127 153 S HN 0.529 nan 8.310 nan 0.000 0.511 154 W N 0.682 122.011 121.300 0.047 0.000 2.656 154 W HA 0.535 5.240 4.660 0.075 0.000 0.327 154 W C -0.223 176.327 176.519 0.051 0.000 1.041 154 W CA -0.288 57.096 57.345 0.065 0.000 1.229 154 W CB 0.837 30.356 29.460 0.098 0.000 1.397 154 W HN 0.832 nan 8.180 nan 0.000 0.479 155 N N 1.790 120.634 118.700 0.239 0.000 2.727 155 N HA -0.242 4.586 4.740 0.146 0.000 0.249 155 N C 0.176 175.734 175.510 0.079 0.000 1.048 155 N CA 1.636 54.767 53.050 0.136 0.000 0.714 155 N CB -1.712 36.857 38.487 0.136 0.000 0.959 155 N HN 0.527 nan 8.380 nan 0.000 0.544 156 S N -2.997 112.731 115.700 0.047 0.000 3.561 156 S HA -0.136 4.421 4.470 0.146 0.000 0.318 156 S C 1.341 175.964 174.600 0.038 0.000 1.181 156 S CA 1.750 59.964 58.200 0.024 0.000 0.916 156 S CB -1.551 61.656 63.200 0.012 0.000 0.966 156 S HN 1.708 nan 8.310 nan 0.000 0.550 157 G N -0.528 108.314 108.800 0.069 0.000 2.176 157 G HA2 -0.096 3.952 3.960 0.146 0.000 0.232 157 G HA3 -0.096 3.952 3.960 0.146 0.000 0.232 157 G C 0.786 175.731 174.900 0.075 0.000 0.986 157 G CA 0.829 45.972 45.100 0.073 0.000 0.643 157 G HN 1.692 nan 8.290 nan 0.000 0.522 158 A N -0.960 121.907 122.820 0.077 0.000 2.119 158 A HA 0.595 5.002 4.320 0.146 0.000 0.216 158 A C 1.059 178.689 177.584 0.076 0.000 1.152 158 A CA 1.602 53.676 52.037 0.062 0.000 0.708 158 A CB 0.098 19.125 19.000 0.045 0.000 0.805 158 A HN 1.263 nan 8.150 nan 0.000 0.460 159 L N -0.136 121.161 121.223 0.124 0.000 2.316 159 L HA 0.546 4.974 4.340 0.146 0.000 0.280 159 L C 0.374 177.322 176.870 0.130 0.000 1.006 159 L CA 0.386 55.302 54.840 0.127 0.000 0.836 159 L CB 1.662 43.828 42.059 0.178 0.000 1.221 159 L HN 0.127 nan 8.230 nan 0.000 0.418 160 T N -0.307 114.292 114.554 0.074 0.000 3.057 160 T HA 0.094 4.531 4.350 0.146 0.000 0.254 160 T C 0.516 175.230 174.700 0.023 0.000 0.965 160 T CA 0.501 62.638 62.100 0.062 0.000 0.978 160 T CB 0.170 69.068 68.868 0.050 0.000 1.169 160 T HN 0.624 nan 8.240 nan 0.000 0.489 161 S N 1.348 117.055 115.700 0.011 0.000 2.533 161 S HA 0.468 5.025 4.470 0.146 0.000 0.282 161 S C 1.531 176.115 174.600 -0.026 0.000 1.304 161 S CA 0.301 58.497 58.200 -0.007 0.000 1.063 161 S CB 0.512 63.712 63.200 -0.001 0.000 0.881 161 S HN 0.956 nan 8.310 nan 0.000 0.493 162 G N 1.489 110.269 108.800 -0.033 0.000 2.179 162 G HA2 -0.237 3.811 3.960 0.146 0.000 0.260 162 G HA3 -0.237 3.811 3.960 0.146 0.000 0.260 162 G C 0.023 174.885 174.900 -0.064 0.000 0.977 162 G CA -0.013 45.059 45.100 -0.047 0.000 0.641 162 G HN 1.156 nan 8.290 nan 0.000 0.533 163 V N 0.659 120.543 119.914 -0.051 0.000 2.461 163 V HA 0.541 4.748 4.120 0.146 0.000 0.275 163 V C 0.276 176.416 176.094 0.077 0.000 1.047 163 V CA -0.122 62.163 62.300 -0.024 0.000 0.955 163 V CB 1.480 33.325 31.823 0.037 0.000 0.988 163 V HN 0.440 nan 8.190 nan 0.000 0.471 164 H N 2.483 121.570 119.070 0.029 0.000 3.078 164 H HA 0.400 5.049 4.556 0.155 0.000 0.319 164 H C -0.628 174.768 175.328 0.113 0.000 0.995 164 H CA -0.522 55.518 56.048 -0.012 0.000 1.417 164 H CB 1.090 30.789 29.762 -0.105 0.000 1.598 164 H HN 0.666 nan 8.280 nan 0.000 0.515 165 T N 5.982 120.758 114.554 0.372 0.000 2.733 165 T HA 0.165 4.603 4.350 0.146 0.000 0.294 165 T C -0.268 174.604 174.700 0.286 0.000 0.956 165 T CA -0.308 61.997 62.100 0.341 0.000 0.987 165 T CB -0.088 68.927 68.868 0.245 0.000 0.920 165 T HN 0.245 nan 8.240 nan 0.000 0.470 166 F N 3.923 123.951 119.950 0.131 0.000 2.389 166 F HA 0.372 4.995 4.527 0.159 0.000 0.337 166 F C -1.603 174.263 175.800 0.111 0.000 1.112 166 F CA -2.262 55.779 58.000 0.068 0.000 1.192 166 F CB 0.062 39.033 39.000 -0.047 0.000 1.185 166 F HN 0.354 nan 8.300 nan 0.000 0.552 167 P HA 0.136 nan 4.420 nan 0.000 0.267 167 P C -0.954 176.479 177.300 0.221 0.000 1.200 167 P CA -0.203 63.016 63.100 0.199 0.000 0.772 167 P CB 0.426 32.223 31.700 0.162 0.000 0.855 168 A N 2.859 125.805 122.820 0.211 0.000 2.386 168 A HA 0.299 4.706 4.320 0.146 0.000 0.248 168 A C -0.044 177.676 177.584 0.227 0.000 1.082 168 A CA -0.285 51.898 52.037 0.244 0.000 0.789 168 A CB 0.208 19.381 19.000 0.288 0.000 1.025 168 A HN 0.446 nan 8.150 nan 0.000 0.490 169 V N 3.065 123.089 119.914 0.182 0.000 2.481 169 V HA 0.445 4.652 4.120 0.146 0.000 0.286 169 V C -0.426 175.703 176.094 0.059 0.000 1.042 169 V CA -0.719 61.649 62.300 0.113 0.000 0.928 169 V CB 1.324 33.177 31.823 0.051 0.000 0.986 169 V HN 0.852 nan 8.190 nan 0.000 0.462 170 L N 7.117 128.323 121.223 -0.028 0.000 2.295 170 L HA 0.428 4.856 4.340 0.146 0.000 0.288 170 L C 0.265 177.012 176.870 -0.204 0.000 1.079 170 L CA 0.505 55.162 54.840 -0.306 0.000 0.830 170 L CB 0.711 42.612 42.059 -0.263 0.000 1.200 170 L HN 0.762 nan 8.230 nan 0.000 0.438 171 Q N 1.927 121.591 119.800 -0.228 0.000 2.368 171 Q HA 0.164 4.591 4.340 0.146 0.000 0.237 171 Q C 1.345 177.258 176.000 -0.145 0.000 0.987 171 Q CA 0.430 56.147 55.803 -0.143 0.000 0.896 171 Q CB 0.900 29.566 28.738 -0.120 0.000 1.241 171 Q HN 0.830 nan 8.270 nan 0.000 0.485 172 S N -0.447 115.194 115.700 -0.099 0.000 2.469 172 S HA -0.183 4.374 4.470 0.146 0.000 0.238 172 S C 1.718 176.259 174.600 -0.099 0.000 0.998 172 S CA 1.209 59.357 58.200 -0.087 0.000 0.957 172 S CB -0.334 62.830 63.200 -0.061 0.000 0.764 172 S HN 0.678 nan 8.310 nan 0.000 0.514 173 S N 0.775 116.410 115.700 -0.108 0.000 2.515 173 S HA 0.318 4.875 4.470 0.146 0.000 0.231 173 S C 1.753 176.258 174.600 -0.159 0.000 0.987 173 S CA 0.663 58.795 58.200 -0.113 0.000 0.936 173 S CB -0.915 62.228 63.200 -0.094 0.000 0.766 173 S HN 1.510 nan 8.310 nan 0.000 0.528 174 G N 0.398 109.079 108.800 -0.198 0.000 2.175 174 G HA2 -0.198 3.849 3.960 0.146 0.000 0.244 174 G HA3 -0.198 3.849 3.960 0.146 0.000 0.244 174 G C -0.117 174.594 174.900 -0.314 0.000 0.982 174 G CA 0.245 45.186 45.100 -0.264 0.000 0.641 174 G HN 0.537 nan 8.290 nan 0.000 0.527 175 L N -0.329 120.738 121.223 -0.260 0.000 2.334 175 L HA 0.710 5.138 4.340 0.146 0.000 0.272 175 L C 0.316 176.982 176.870 -0.340 0.000 1.020 175 L CA -1.506 53.221 54.840 -0.188 0.000 0.812 175 L CB 1.060 43.063 42.059 -0.093 0.000 1.264 175 L HN 0.065 nan 8.230 nan 0.000 0.439 176 Y N -0.031 120.069 120.300 -0.334 0.000 2.376 176 Y HA 0.441 5.073 4.550 0.136 0.000 0.325 176 Y C 0.329 175.851 175.900 -0.630 0.000 1.199 176 Y CA -0.169 57.598 58.100 -0.555 0.000 1.206 176 Y CB 1.936 39.882 38.460 -0.857 0.000 1.229 176 Y HN 0.442 nan 8.280 nan 0.000 0.480 177 S N 2.653 118.290 115.700 -0.104 0.000 2.541 177 S HA 0.767 5.324 4.470 0.146 0.000 0.280 177 S C -1.571 173.153 174.600 0.206 0.000 1.112 177 S CA -0.747 57.503 58.200 0.082 0.000 0.925 177 S CB 1.562 64.802 63.200 0.067 0.000 1.067 177 S HN 0.516 nan 8.310 nan 0.000 0.479 178 L N -0.466 120.934 121.223 0.294 0.000 2.403 178 L HA 0.989 5.416 4.340 0.146 0.000 0.253 178 L C -0.701 176.280 176.870 0.185 0.000 1.045 178 L CA -0.541 54.444 54.840 0.240 0.000 0.845 178 L CB 1.445 43.675 42.059 0.284 0.000 1.447 178 L HN 0.470 nan 8.230 nan 0.000 0.411 179 S N -0.167 115.636 115.700 0.170 0.000 2.548 179 S HA 0.779 5.336 4.470 0.146 0.000 0.286 179 S C -1.010 173.752 174.600 0.270 0.000 1.098 179 S CA -0.627 57.666 58.200 0.154 0.000 0.930 179 S CB 1.673 64.886 63.200 0.022 0.000 1.070 179 S HN 0.850 nan 8.310 nan 0.000 0.480 180 S N 1.749 117.635 115.700 0.309 0.000 2.478 180 S HA 0.742 5.299 4.470 0.146 0.000 0.312 180 S C -1.083 173.800 174.600 0.471 0.000 1.094 180 S CA -0.452 58.018 58.200 0.450 0.000 1.081 180 S CB 0.604 64.107 63.200 0.506 0.000 1.007 180 S HN 0.477 nan 8.310 nan 0.000 0.475 181 V N 5.156 125.282 119.914 0.353 0.000 2.604 181 V HA 0.570 4.777 4.120 0.146 0.000 0.305 181 V C -0.657 175.392 176.094 -0.075 0.000 1.043 181 V CA -0.667 61.714 62.300 0.135 0.000 0.888 181 V CB 2.119 34.023 31.823 0.136 0.000 0.995 181 V HN 0.747 nan 8.190 nan 0.000 0.429 182 V N 3.385 123.080 119.914 -0.364 0.000 2.384 182 V HA 0.499 4.707 4.120 0.146 0.000 0.287 182 V C 0.286 176.213 176.094 -0.278 0.000 1.020 182 V CA -0.527 61.501 62.300 -0.453 0.000 0.850 182 V CB 1.807 33.130 31.823 -0.834 0.000 0.987 182 V HN 1.007 nan 8.190 nan 0.000 0.436 183 T N 2.424 116.883 114.554 -0.158 0.000 2.767 183 T HA 0.780 5.217 4.350 0.146 0.000 0.284 183 T C -0.447 174.192 174.700 -0.101 0.000 0.973 183 T CA -0.609 61.428 62.100 -0.105 0.000 0.996 183 T CB 1.309 70.155 68.868 -0.037 0.000 0.927 183 T HN 0.844 nan 8.240 nan 0.000 0.456 184 V N -0.207 119.646 119.914 -0.101 0.000 3.078 184 V HA 0.775 4.982 4.120 0.146 0.000 0.311 184 V C -3.177 172.896 176.094 -0.035 0.000 1.138 184 V CA -3.348 58.916 62.300 -0.060 0.000 1.007 184 V CB 1.562 33.351 31.823 -0.057 0.000 1.045 184 V HN 0.574 nan 8.190 nan 0.000 0.432 185 P HA 0.140 nan 4.420 nan 0.000 0.265 185 P C 0.966 178.266 177.300 0.001 0.000 1.193 185 P CA 0.500 63.599 63.100 -0.002 0.000 0.765 185 P CB 1.032 32.737 31.700 0.008 0.000 0.823 186 S N 2.153 117.851 115.700 -0.003 0.000 2.399 186 S HA -0.135 4.422 4.470 0.146 0.000 0.231 186 S C 1.709 176.318 174.600 0.015 0.000 1.022 186 S CA 1.841 60.041 58.200 -0.001 0.000 0.983 186 S CB -0.549 62.648 63.200 -0.004 0.000 0.803 186 S HN 0.411 nan 8.310 nan 0.000 0.480 187 S N 1.211 116.921 115.700 0.016 0.000 2.423 187 S HA -0.062 4.495 4.470 0.146 0.000 0.231 187 S C 2.020 176.641 174.600 0.033 0.000 1.014 187 S CA 1.120 59.333 58.200 0.021 0.000 0.965 187 S CB -0.338 62.871 63.200 0.016 0.000 0.785 187 S HN 0.840 nan 8.310 nan 0.000 0.495 188 S N 1.104 116.830 115.700 0.043 0.000 2.522 188 S HA 0.150 4.707 4.470 0.146 0.000 0.227 188 S C 0.524 175.192 174.600 0.112 0.000 0.986 188 S CA -0.088 58.152 58.200 0.067 0.000 0.929 188 S CB -0.642 62.601 63.200 0.073 0.000 0.769 188 S HN 0.355 nan 8.310 nan 0.000 0.529 189 L N 1.944 123.232 121.223 0.108 0.000 2.455 189 L HA 0.469 4.897 4.340 0.146 0.000 0.272 189 L C 1.594 178.531 176.870 0.111 0.000 1.174 189 L CA 0.570 55.500 54.840 0.151 0.000 0.869 189 L CB 0.213 42.325 42.059 0.087 0.000 1.130 189 L HN 0.483 nan 8.230 nan 0.000 0.474 190 G N 1.543 110.419 108.800 0.127 0.000 2.213 190 G HA2 -0.314 3.733 3.960 0.146 0.000 0.236 190 G HA3 -0.314 3.733 3.960 0.146 0.000 0.236 190 G C 0.779 175.697 174.900 0.031 0.000 0.991 190 G CA 0.444 45.584 45.100 0.068 0.000 0.629 190 G HN 0.696 nan 8.290 nan 0.000 0.517 191 T N -2.819 111.750 114.554 0.025 0.000 3.069 191 T HA 0.550 4.987 4.350 0.146 0.000 0.252 191 T C 0.533 175.195 174.700 -0.063 0.000 1.053 191 T CA 1.277 63.371 62.100 -0.008 0.000 0.964 191 T CB 0.734 69.605 68.868 0.004 0.000 1.005 191 T HN 0.605 nan 8.240 nan 0.000 0.532 192 Q N 0.872 120.594 119.800 -0.131 0.000 2.345 192 Q HA 0.505 4.933 4.340 0.146 0.000 0.275 192 Q C -1.418 174.278 176.000 -0.507 0.000 1.063 192 Q CA -0.316 55.279 55.803 -0.346 0.000 0.819 192 Q CB 2.223 30.663 28.738 -0.497 0.000 1.356 192 Q HN 0.154 nan 8.270 nan 0.000 0.418 193 T N 3.574 117.889 114.554 -0.397 0.000 2.856 193 T HA 0.439 4.876 4.350 0.146 0.000 0.292 193 T C -1.088 173.383 174.700 -0.381 0.000 0.980 193 T CA 0.150 62.089 62.100 -0.268 0.000 1.091 193 T CB 0.110 68.922 68.868 -0.095 0.000 0.936 193 T HN 0.365 nan 8.240 nan 0.000 0.503 194 Y N 2.837 123.217 120.300 0.132 0.000 2.328 194 Y HA 0.607 5.248 4.550 0.153 0.000 0.333 194 Y C 0.106 176.174 175.900 0.280 0.000 0.958 194 Y CA -0.947 57.297 58.100 0.241 0.000 1.167 194 Y CB 0.908 39.502 38.460 0.224 0.000 1.151 194 Y HN 0.438 nan 8.280 nan 0.000 0.470 195 I N 3.914 124.733 120.570 0.414 0.000 2.478 195 I HA 0.323 4.580 4.170 0.146 0.000 0.287 195 I C -0.685 175.383 176.117 -0.081 0.000 1.042 195 I CA -0.870 60.525 61.300 0.158 0.000 1.067 195 I CB 1.405 39.442 38.000 0.061 0.000 1.233 195 I HN 0.670 nan 8.210 nan 0.000 0.431 196 c N 2.761 121.041 118.600 -0.534 0.000 2.347 196 c HA 0.536 5.193 4.570 0.146 0.000 0.353 196 c C 0.027 173.798 174.090 -0.532 0.000 1.273 196 c CA -0.825 54.837 56.329 -1.112 0.000 1.861 196 c CB -0.808 40.796 42.510 -1.510 0.000 2.420 196 c HN 0.783 nan 8.230 nan 0.000 0.542 197 N N 2.307 120.739 118.700 -0.446 0.000 2.500 197 N HA 0.476 5.304 4.740 0.146 0.000 0.236 197 N C -0.774 174.597 175.510 -0.232 0.000 1.022 197 N CA -0.378 52.524 53.050 -0.248 0.000 0.935 197 N CB 1.363 39.758 38.487 -0.154 0.000 1.147 197 N HN 0.651 nan 8.380 nan 0.000 0.512 198 V N 2.320 122.112 119.914 -0.203 0.000 2.407 198 V HA 0.253 4.460 4.120 0.146 0.000 0.278 198 V C 0.058 176.076 176.094 -0.128 0.000 1.037 198 V CA -0.723 61.470 62.300 -0.178 0.000 0.900 198 V CB 0.961 32.672 31.823 -0.188 0.000 0.983 198 V HN 0.724 nan 8.190 nan 0.000 0.459 199 N N 2.404 121.037 118.700 -0.112 0.000 2.442 199 N HA 0.369 5.196 4.740 0.146 0.000 0.274 199 N C -1.158 174.322 175.510 -0.050 0.000 1.002 199 N CA -0.588 52.417 53.050 -0.075 0.000 0.910 199 N CB 0.722 39.168 38.487 -0.069 0.000 1.244 199 N HN 0.819 nan 8.380 nan 0.000 0.492 200 H N 3.118 122.093 119.070 -0.159 0.000 2.530 200 H HA 0.290 4.938 4.556 0.155 0.000 0.246 200 H C 0.388 175.653 175.328 -0.105 0.000 1.346 200 H CA -0.399 55.546 56.048 -0.171 0.000 1.424 200 H CB 0.499 30.143 29.762 -0.197 0.000 1.445 200 H HN 0.540 nan 8.280 nan 0.000 0.511 201 K N 2.649 122.901 120.400 -0.246 0.000 2.103 201 K HA -0.079 4.329 4.320 0.146 0.000 0.207 201 K C -0.920 175.494 176.600 -0.310 0.000 1.048 201 K CA 1.437 57.591 56.287 -0.222 0.000 0.930 201 K CB -0.551 31.861 32.500 -0.147 0.000 0.716 201 K HN 0.455 nan 8.250 nan 0.000 0.444 202 P HA -0.143 nan 4.420 nan 0.000 0.219 202 P C 0.979 178.092 177.300 -0.311 0.000 1.146 202 P CA 1.404 64.262 63.100 -0.402 0.000 0.808 202 P CB 0.115 31.543 31.700 -0.453 0.000 0.779 203 S N -2.722 112.745 115.700 -0.388 0.000 2.539 203 S HA 0.121 4.679 4.470 0.146 0.000 0.221 203 S C 0.505 175.077 174.600 -0.047 0.000 0.987 203 S CA -0.329 57.824 58.200 -0.079 0.000 0.929 203 S CB -1.230 62.069 63.200 0.165 0.000 0.832 203 S HN 0.115 nan 8.310 nan 0.000 0.492 204 N N 0.867 119.509 118.700 -0.097 0.000 2.740 204 N HA -0.117 4.710 4.740 0.146 0.000 0.248 204 N C -1.162 174.330 175.510 -0.029 0.000 1.062 204 N CA 0.795 53.809 53.050 -0.059 0.000 0.704 204 N CB -1.538 36.924 38.487 -0.041 0.000 0.968 204 N HN 0.452 nan 8.380 nan 0.000 0.547 205 T N 0.619 115.165 114.554 -0.015 0.000 2.841 205 T HA 0.501 4.938 4.350 0.146 0.000 0.283 205 T C -0.206 174.488 174.700 -0.011 0.000 1.000 205 T CA -0.573 61.531 62.100 0.006 0.000 0.977 205 T CB 2.426 71.326 68.868 0.052 0.000 0.979 205 T HN 0.035 nan 8.240 nan 0.000 0.446 206 K N 1.661 122.043 120.400 -0.030 0.000 2.371 206 K HA 0.774 5.181 4.320 0.146 0.000 0.251 206 K C -1.454 175.109 176.600 -0.060 0.000 0.934 206 K CA -0.936 55.322 56.287 -0.049 0.000 0.798 206 K CB 2.697 35.167 32.500 -0.050 0.000 1.204 206 K HN 0.285 nan 8.250 nan 0.000 0.427 207 V N 2.201 122.065 119.914 -0.084 0.000 2.623 207 V HA 0.219 4.426 4.120 0.146 0.000 0.304 207 V C -1.273 174.754 176.094 -0.113 0.000 1.054 207 V CA -0.964 61.279 62.300 -0.095 0.000 0.882 207 V CB 1.989 33.744 31.823 -0.115 0.000 1.002 207 V HN 0.721 nan 8.190 nan 0.000 0.424 208 D N 3.909 124.253 120.400 -0.093 0.000 2.454 208 D HA 0.351 5.079 4.640 0.146 0.000 0.225 208 D C -0.322 175.929 176.300 -0.082 0.000 1.081 208 D CA -0.516 53.425 54.000 -0.098 0.000 0.864 208 D CB 2.104 42.864 40.800 -0.067 0.000 1.040 208 D HN 0.292 nan 8.370 nan 0.000 0.517 209 K N 1.859 122.193 120.400 -0.109 0.000 2.293 209 K HA 0.229 4.636 4.320 0.146 0.000 0.267 209 K C -0.272 176.322 176.600 -0.011 0.000 1.010 209 K CA -0.686 55.562 56.287 -0.065 0.000 0.875 209 K CB 0.984 33.434 32.500 -0.084 0.000 1.106 209 K HN 0.133 nan 8.250 nan 0.000 0.450 210 R N 3.215 123.734 120.500 0.033 0.000 2.401 210 R HA 0.227 4.655 4.340 0.146 0.000 0.299 210 R C -0.976 175.402 176.300 0.130 0.000 1.064 210 R CA -0.296 55.857 56.100 0.088 0.000 1.000 210 R CB 0.488 30.830 30.300 0.070 0.000 0.973 210 R HN 0.354 nan 8.270 nan 0.000 0.438 211 V N 5.519 125.560 119.914 0.213 0.000 2.328 211 V HA 0.239 4.446 4.120 0.146 0.000 0.278 211 V C -0.180 176.038 176.094 0.208 0.000 1.021 211 V CA -0.451 61.983 62.300 0.224 0.000 0.838 211 V CB 1.153 33.164 31.823 0.314 0.000 0.999 211 V HN 0.831 nan 8.190 nan 0.000 0.447 212 E N 4.988 125.275 120.200 0.144 0.000 2.235 212 E HA 0.515 4.953 4.350 0.146 0.000 0.265 212 E C -2.349 174.307 176.600 0.093 0.000 0.940 212 E CA -1.834 54.640 56.400 0.123 0.000 0.819 212 E CB 1.484 31.239 29.700 0.093 0.000 1.206 212 E HN 0.435 nan 8.360 nan 0.000 0.409 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.056 0.000 0.800 213 P CB 0.000 31.733 31.700 0.055 0.000 0.726