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 1kr3_1_B DATA FIRST_RESID 21 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.626 174.600 0.044 0.000 1.055 21 S CA 0.000 58.231 58.200 0.052 0.000 1.107 21 S CB 0.000 63.223 63.200 0.039 0.000 0.593 22 V N 4.508 124.430 119.914 0.014 0.000 3.236 22 V HA 0.622 5.216 4.120 0.790 0.000 0.287 22 V C -1.539 174.500 176.094 -0.091 0.000 1.491 22 V CA -0.734 61.556 62.300 -0.015 0.000 1.037 22 V CB 2.172 34.010 31.823 0.024 0.000 1.160 22 V HN 0.917 nan 8.190 nan 0.000 0.453 23 K N 3.846 124.193 120.400 -0.089 0.000 2.183 23 K HA 0.531 5.325 4.320 0.790 0.000 0.274 23 K C 0.740 177.225 176.600 -0.192 0.000 1.009 23 K CA -0.300 55.911 56.287 -0.126 0.000 0.888 23 K CB 1.354 33.810 32.500 -0.073 0.000 1.078 23 K HN 0.746 nan 8.250 nan 0.000 0.459 24 I N -0.339 120.055 120.570 -0.293 0.000 3.941 24 I HA 0.145 4.789 4.170 0.790 0.000 0.321 24 I C 0.038 176.040 176.117 -0.191 0.000 1.284 24 I CA -0.227 60.858 61.300 -0.358 0.000 1.226 24 I CB 0.446 37.988 38.000 -0.763 0.000 1.045 24 I HN 0.454 nan 8.210 nan 0.000 0.420 25 S N -0.772 114.841 115.700 -0.145 0.000 2.655 25 S HA 0.262 5.206 4.470 0.790 0.000 0.266 25 S C -0.226 174.333 174.600 -0.069 0.000 1.149 25 S CA -0.505 57.641 58.200 -0.090 0.000 0.818 25 S CB 1.057 64.204 63.200 -0.088 0.000 1.130 25 S HN 0.086 nan 8.310 nan 0.000 0.476 26 D N 1.444 121.815 120.400 -0.048 0.000 2.104 26 D HA -0.105 5.009 4.640 0.790 0.000 0.194 26 D C 1.134 177.414 176.300 -0.033 0.000 0.994 26 D CA 2.380 56.360 54.000 -0.034 0.000 0.830 26 D CB -0.461 40.324 40.800 -0.025 0.000 0.959 26 D HN 0.849 nan 8.370 nan 0.000 0.452 27 D N -0.744 119.634 120.400 -0.037 0.000 2.360 27 D HA 0.101 5.215 4.640 0.790 0.000 0.210 27 D C 0.531 176.813 176.300 -0.030 0.000 1.047 27 D CA 0.051 54.035 54.000 -0.026 0.000 0.854 27 D CB 0.246 41.035 40.800 -0.019 0.000 0.936 27 D HN 0.181 nan 8.370 nan 0.000 0.514 28 I N 0.443 120.974 120.570 -0.065 0.000 2.465 28 I HA 0.385 5.029 4.170 0.790 0.000 0.291 28 I C -0.635 175.414 176.117 -0.114 0.000 1.014 28 I CA -0.844 60.409 61.300 -0.079 0.000 1.093 28 I CB 2.195 40.109 38.000 -0.143 0.000 1.267 28 I HN -0.174 nan 8.210 nan 0.000 0.431 29 S N 5.527 121.187 115.700 -0.066 0.000 2.526 29 S HA 0.679 5.623 4.470 0.790 0.000 0.293 29 S C -0.819 173.745 174.600 -0.060 0.000 1.092 29 S CA -0.466 57.685 58.200 -0.083 0.000 0.980 29 S CB 2.247 65.426 63.200 -0.035 0.000 1.048 29 S HN 0.347 nan 8.310 nan 0.000 0.483 30 I N 1.998 122.504 120.570 -0.108 0.000 2.509 30 I HA 0.500 5.144 4.170 0.790 0.000 0.293 30 I C -0.444 175.710 176.117 0.062 0.000 1.020 30 I CA 0.237 61.518 61.300 -0.031 0.000 1.088 30 I CB 2.093 39.972 38.000 -0.201 0.000 1.267 30 I HN 0.549 nan 8.210 nan 0.000 0.430 31 T N 6.000 120.618 114.554 0.107 0.000 2.881 31 T HA 0.330 5.154 4.350 0.790 0.000 0.290 31 T C -0.850 173.847 174.700 -0.005 0.000 1.000 31 T CA -0.497 61.643 62.100 0.067 0.000 0.978 31 T CB 1.354 70.268 68.868 0.077 0.000 0.997 31 T HN 0.547 nan 8.240 nan 0.000 0.443 32 Q N 3.880 123.619 119.800 -0.101 0.000 2.296 32 Q HA 0.418 5.232 4.340 0.790 0.000 0.257 32 Q C 0.157 175.964 176.000 -0.321 0.000 0.942 32 Q CA -0.476 55.090 55.803 -0.394 0.000 0.939 32 Q CB 0.656 29.091 28.738 -0.504 0.000 1.198 32 Q HN 0.690 nan 8.270 nan 0.000 0.429 33 L N 2.156 123.168 121.223 -0.351 0.000 2.168 33 L HA 0.130 4.944 4.340 0.790 0.000 0.203 33 L C 0.955 177.795 176.870 -0.049 0.000 1.078 33 L CA 0.502 55.200 54.840 -0.238 0.000 0.780 33 L CB 0.034 41.927 42.059 -0.277 0.000 0.939 33 L HN 0.725 nan 8.230 nan 0.000 0.451 34 S N -2.613 113.002 115.700 -0.142 0.000 2.843 34 S HA 0.223 5.167 4.470 0.790 0.000 0.301 34 S C -0.188 174.308 174.600 -0.173 0.000 1.206 34 S CA -0.617 57.522 58.200 -0.102 0.000 0.875 34 S CB 1.087 64.251 63.200 -0.060 0.000 1.248 34 S HN 0.005 nan 8.310 nan 0.000 0.555 35 D N 0.370 120.711 120.400 -0.098 0.000 2.312 35 D HA 0.155 5.269 4.640 0.790 0.000 0.211 35 D C 1.131 177.431 176.300 0.001 0.000 0.964 35 D CA 0.826 54.791 54.000 -0.057 0.000 0.877 35 D CB 0.023 40.809 40.800 -0.025 0.000 0.924 35 D HN 0.456 nan 8.370 nan 0.000 0.515 36 K N -0.292 120.097 120.400 -0.017 0.000 2.374 36 K HA 0.216 5.009 4.320 0.790 0.000 0.202 36 K C -0.695 175.951 176.600 0.077 0.000 1.040 36 K CA 0.075 56.386 56.287 0.039 0.000 1.085 36 K CB 2.043 34.536 32.500 -0.012 0.000 0.873 36 K HN -0.068 nan 8.250 nan 0.000 0.539 37 V N 1.507 121.423 119.914 0.003 0.000 2.577 37 V HA 0.373 4.967 4.120 0.790 0.000 0.303 37 V C -1.310 174.732 176.094 -0.087 0.000 1.042 37 V CA -1.021 61.293 62.300 0.024 0.000 0.872 37 V CB 1.067 32.864 31.823 -0.044 0.000 0.998 37 V HN 0.001 nan 8.190 nan 0.000 0.423 38 Y N 1.223 121.520 120.300 -0.007 0.000 2.485 38 Y HA 0.723 5.741 4.550 0.782 0.000 0.345 38 Y C 0.445 176.331 175.900 -0.022 0.000 0.998 38 Y CA -0.763 57.345 58.100 0.012 0.000 1.059 38 Y CB 2.365 40.889 38.460 0.106 0.000 1.234 38 Y HN 0.588 nan 8.280 nan 0.000 0.461 39 T N 2.822 117.419 114.554 0.072 0.000 2.856 39 T HA 0.609 5.433 4.350 0.790 0.000 0.283 39 T C -1.446 173.297 174.700 0.070 0.000 1.008 39 T CA -0.476 61.611 62.100 -0.021 0.000 0.997 39 T CB 0.259 69.056 68.868 -0.119 0.000 0.992 39 T HN 0.496 nan 8.240 nan 0.000 0.454 40 Y N 2.228 122.510 120.300 -0.030 0.000 2.549 40 Y HA 0.830 5.877 4.550 0.828 0.000 0.339 40 Y C -1.468 174.411 175.900 -0.035 0.000 1.053 40 Y CA -1.370 56.708 58.100 -0.037 0.000 1.105 40 Y CB 1.120 39.549 38.460 -0.053 0.000 1.258 40 Y HN 0.339 nan 8.280 nan 0.000 0.478 41 V N 2.592 122.606 119.914 0.166 0.000 2.577 41 V HA 0.594 5.188 4.120 0.790 0.000 0.303 41 V C -0.735 175.459 176.094 0.167 0.000 1.042 41 V CA -0.677 61.672 62.300 0.082 0.000 0.872 41 V CB 1.213 33.048 31.823 0.020 0.000 0.998 41 V HN 0.962 nan 8.190 nan 0.000 0.423 42 S N 5.244 121.053 115.700 0.182 0.000 2.473 42 S HA 0.832 5.776 4.470 0.790 0.000 0.307 42 S C -0.826 173.820 174.600 0.077 0.000 1.094 42 S CA -0.804 57.471 58.200 0.125 0.000 1.070 42 S CB 1.387 64.677 63.200 0.150 0.000 1.019 42 S HN 0.578 nan 8.310 nan 0.000 0.480 43 L N 2.576 123.826 121.223 0.046 0.000 2.275 43 L HA 0.879 5.693 4.340 0.790 0.000 0.288 43 L C 0.234 177.127 176.870 0.037 0.000 1.046 43 L CA -0.664 54.202 54.840 0.043 0.000 0.805 43 L CB 0.945 43.022 42.059 0.030 0.000 1.193 43 L HN 0.945 nan 8.230 nan 0.000 0.426 44 A N 2.352 125.200 122.820 0.046 0.000 2.593 44 A HA 0.682 5.476 4.320 0.790 0.000 0.290 44 A C -1.119 176.494 177.584 0.049 0.000 1.126 44 A CA -0.737 51.324 52.037 0.039 0.000 0.695 44 A CB 1.580 20.602 19.000 0.037 0.000 1.290 44 A HN 0.585 nan 8.150 nan 0.000 0.414 45 E N 0.634 120.861 120.200 0.046 0.000 2.259 45 E HA 0.483 5.307 4.350 0.790 0.000 0.281 45 E C -1.008 175.637 176.600 0.076 0.000 1.027 45 E CA 0.160 56.596 56.400 0.061 0.000 0.838 45 E CB 1.169 30.897 29.700 0.048 0.000 1.066 45 E HN 0.460 nan 8.360 nan 0.000 0.401 46 I N 2.304 122.945 120.570 0.119 0.000 2.447 46 I HA 0.037 4.681 4.170 0.790 0.000 0.287 46 I C -0.158 176.102 176.117 0.237 0.000 1.023 46 I CA -1.232 60.166 61.300 0.163 0.000 1.083 46 I CB 1.653 39.743 38.000 0.150 0.000 1.245 46 I HN 0.341 nan 8.210 nan 0.000 0.434 47 E N 5.623 125.933 120.200 0.182 0.000 2.734 47 E HA 0.235 5.059 4.350 0.790 0.000 0.235 47 E C 0.955 177.636 176.600 0.135 0.000 1.107 47 E CA 0.676 57.156 56.400 0.133 0.000 0.951 47 E CB -0.308 29.450 29.700 0.095 0.000 0.955 47 E HN 0.883 nan 8.360 nan 0.000 0.515 48 G N 2.630 111.430 108.800 0.001 0.000 2.231 48 G HA2 -0.224 4.210 3.960 0.790 0.000 0.206 48 G HA3 -0.224 4.210 3.960 0.790 0.000 0.206 48 G C 0.317 174.938 174.900 -0.465 0.000 0.996 48 G CA -0.026 44.891 45.100 -0.305 0.000 0.645 48 G HN 0.486 nan 8.290 nan 0.000 0.498 49 W N 0.488 121.778 121.300 -0.015 0.000 2.835 49 W HA 0.403 5.550 4.660 0.811 0.000 0.278 49 W C 1.542 178.053 176.519 -0.013 0.000 1.075 49 W CA 0.862 58.195 57.345 -0.020 0.000 1.439 49 W CB 0.524 29.962 29.460 -0.036 0.000 0.927 49 W HN 1.069 nan 8.180 nan 0.000 0.604 50 G N 1.832 110.742 108.800 0.182 0.000 2.520 50 G HA2 -0.274 4.160 3.960 0.790 0.000 0.248 50 G HA3 -0.274 4.160 3.960 0.790 0.000 0.248 50 G C -0.167 174.799 174.900 0.110 0.000 1.161 50 G CA -0.110 45.055 45.100 0.108 0.000 0.946 50 G HN -0.135 nan 8.290 nan 0.000 0.565 51 M N 2.133 121.783 119.600 0.083 0.000 2.725 51 M HA 0.443 5.397 4.480 0.790 0.000 0.322 51 M C 0.627 176.971 176.300 0.073 0.000 1.393 51 M CA -0.347 54.994 55.300 0.068 0.000 1.452 51 M CB -0.396 32.233 32.600 0.047 0.000 1.242 51 M HN 1.183 nan 8.290 nan 0.000 0.487 52 V N 4.316 124.276 119.914 0.076 0.000 2.370 52 V HA 0.730 5.324 4.120 0.790 0.000 0.283 52 V C -2.478 173.666 176.094 0.084 0.000 1.023 52 V CA -1.721 60.616 62.300 0.062 0.000 0.857 52 V CB 1.457 33.277 31.823 -0.005 0.000 0.985 52 V HN 0.529 nan 8.190 nan 0.000 0.443 53 P HA 0.398 nan 4.420 nan 0.000 0.286 53 P C -0.439 176.960 177.300 0.165 0.000 1.269 53 P CA -0.015 63.146 63.100 0.101 0.000 0.787 53 P CB 1.614 33.354 31.700 0.067 0.000 0.920 54 S N 2.742 118.494 115.700 0.088 0.000 2.482 54 S HA 0.399 5.343 4.470 0.790 0.000 0.303 54 S C -0.181 174.338 174.600 -0.134 0.000 1.091 54 S CA -0.611 57.563 58.200 -0.044 0.000 1.057 54 S CB 0.636 63.849 63.200 0.021 0.000 1.031 54 S HN 0.403 nan 8.310 nan 0.000 0.485 55 N N 1.262 119.800 118.700 -0.270 0.000 2.487 55 N HA 0.694 5.908 4.740 0.790 0.000 0.292 55 N C 0.091 175.276 175.510 -0.541 0.000 1.108 55 N CA -0.340 52.489 53.050 -0.367 0.000 0.956 55 N CB 1.757 40.130 38.487 -0.191 0.000 1.176 55 N HN 0.736 nan 8.380 nan 0.000 0.484 56 G N -0.170 107.868 108.800 -1.271 0.000 2.766 56 G HA2 0.729 5.163 3.960 0.790 0.000 0.288 56 G HA3 0.729 5.163 3.960 0.790 0.000 0.288 56 G C -1.162 173.150 174.900 -0.981 0.000 1.408 56 G CA -0.505 43.860 45.100 -1.225 0.000 0.852 56 G HN 0.330 nan 8.290 nan 0.000 0.487 57 M N 0.529 119.817 119.600 -0.521 0.000 2.457 57 M HA 0.462 5.416 4.480 0.790 0.000 0.300 57 M C -1.197 175.110 176.300 0.013 0.000 1.141 57 M CA -0.532 54.592 55.300 -0.294 0.000 0.901 57 M CB 2.604 34.885 32.600 -0.532 0.000 1.687 57 M HN 0.315 nan 8.290 nan 0.000 0.449 58 I N 2.820 123.458 120.570 0.114 0.000 2.389 58 I HA 0.509 5.153 4.170 0.790 0.000 0.288 58 I C -0.710 175.483 176.117 0.127 0.000 0.999 58 I CA -1.042 60.340 61.300 0.138 0.000 1.129 58 I CB 1.598 39.697 38.000 0.166 0.000 1.288 58 I HN 0.269 nan 8.210 nan 0.000 0.444 59 V N 7.232 127.188 119.914 0.071 0.000 2.417 59 V HA 0.493 5.086 4.120 0.790 0.000 0.291 59 V C 0.101 176.224 176.094 0.048 0.000 1.024 59 V CA -0.428 61.903 62.300 0.052 0.000 0.861 59 V CB 2.296 34.117 31.823 -0.002 0.000 0.985 59 V HN 0.551 nan 8.190 nan 0.000 0.436 60 I N 4.056 124.661 120.570 0.058 0.000 2.648 60 I HA 0.587 5.231 4.170 0.790 0.000 0.304 60 I C -0.421 175.688 176.117 -0.013 0.000 1.009 60 I CA -0.485 60.830 61.300 0.024 0.000 1.114 60 I CB 2.161 40.188 38.000 0.044 0.000 1.293 60 I HN 0.738 nan 8.210 nan 0.000 0.449 61 N N 4.124 122.797 118.700 -0.045 0.000 3.270 61 N HA 0.135 5.349 4.740 0.790 0.000 0.227 61 N C -1.243 174.214 175.510 -0.087 0.000 1.071 61 N CA -0.442 52.567 53.050 -0.069 0.000 1.073 61 N CB 0.641 39.100 38.487 -0.046 0.000 1.633 61 N HN 0.530 nan 8.380 nan 0.000 0.664 62 N N 4.097 122.703 118.700 -0.157 0.000 2.699 62 N HA -0.235 4.979 4.740 0.790 0.000 0.256 62 N C -0.707 174.764 175.510 -0.065 0.000 0.993 62 N CA 1.486 54.444 53.050 -0.153 0.000 0.759 62 N CB -1.146 37.330 38.487 -0.017 0.000 0.906 62 N HN 0.794 nan 8.380 nan 0.000 0.541 63 H N -3.374 115.694 119.070 -0.003 0.000 3.080 63 H HA -0.184 4.847 4.556 0.790 0.000 0.254 63 H C 0.214 175.542 175.328 -0.000 0.000 1.179 63 H CA 1.495 57.542 56.048 -0.002 0.000 1.144 63 H CB -1.285 28.476 29.762 -0.002 0.000 1.261 63 H HN 0.626 nan 8.280 nan 0.000 0.333 64 Q N -0.429 119.398 119.800 0.046 0.000 2.378 64 Q HA 0.873 5.687 4.340 0.790 0.000 0.276 64 Q C -0.390 175.623 176.000 0.021 0.000 1.083 64 Q CA -0.389 55.439 55.803 0.041 0.000 0.856 64 Q CB 3.083 31.843 28.738 0.036 0.000 1.383 64 Q HN 0.329 nan 8.270 nan 0.000 0.458 65 A N 0.230 123.069 122.820 0.033 0.000 2.540 65 A HA 0.754 5.547 4.320 0.790 0.000 0.297 65 A C -1.672 175.948 177.584 0.058 0.000 1.056 65 A CA -0.439 51.619 52.037 0.035 0.000 0.700 65 A CB 1.489 20.506 19.000 0.028 0.000 1.280 65 A HN 0.654 nan 8.150 nan 0.000 0.398 66 A N 0.989 123.840 122.820 0.052 0.000 2.312 66 A HA 0.773 5.567 4.320 0.790 0.000 0.326 66 A C -0.915 176.723 177.584 0.091 0.000 1.172 66 A CA -0.413 51.664 52.037 0.067 0.000 0.821 66 A CB 0.865 19.875 19.000 0.017 0.000 1.166 66 A HN 1.684 nan 8.150 nan 0.000 0.493 67 L N 2.508 123.820 121.223 0.150 0.000 2.349 67 L HA 0.568 5.382 4.340 0.790 0.000 0.278 67 L C -1.164 175.781 176.870 0.125 0.000 0.996 67 L CA -0.156 54.804 54.840 0.200 0.000 0.825 67 L CB 1.365 43.616 42.059 0.321 0.000 1.243 67 L HN 0.606 nan 8.230 nan 0.000 0.412 68 L N 5.286 126.524 121.223 0.025 0.000 2.277 68 L HA 0.520 5.334 4.340 0.790 0.000 0.284 68 L C -0.926 175.942 176.870 -0.003 0.000 1.028 68 L CA -0.766 54.018 54.840 -0.092 0.000 0.835 68 L CB 0.808 42.724 42.059 -0.239 0.000 1.215 68 L HN 0.660 nan 8.230 nan 0.000 0.425 69 D N 0.403 120.887 120.400 0.140 0.000 10.770 69 D HA -0.126 4.988 4.640 0.790 0.000 0.340 69 D C -0.155 176.457 176.300 0.520 0.000 3.132 69 D CA 1.106 55.307 54.000 0.335 0.000 2.696 69 D CB 0.230 41.167 40.800 0.228 0.000 1.209 69 D HN 0.741 nan 8.370 nan 0.000 0.941 70 T N -2.106 112.720 114.554 0.454 0.000 2.940 70 T HA 0.845 5.669 4.350 0.790 0.000 0.288 70 T C -2.829 172.025 174.700 0.257 0.000 1.045 70 T CA -1.796 60.492 62.100 0.314 0.000 1.018 70 T CB 2.406 71.349 68.868 0.125 0.000 1.151 70 T HN 0.058 nan 8.240 nan 0.000 0.529 71 P HA 0.252 nan 4.420 nan 0.000 0.274 71 P C 0.980 178.321 177.300 0.067 0.000 1.256 71 P CA -0.688 62.484 63.100 0.119 0.000 0.795 71 P CB 0.162 31.865 31.700 0.005 0.000 1.038 72 I N -1.810 118.791 120.570 0.053 0.000 3.010 72 I HA -0.054 4.589 4.170 0.790 0.000 0.271 72 I C 0.419 176.545 176.117 0.016 0.000 1.293 72 I CA 0.810 62.130 61.300 0.034 0.000 1.452 72 I CB -1.789 36.228 38.000 0.029 0.000 1.082 72 I HN 0.270 nan 8.210 nan 0.000 0.484 73 N N -1.821 116.877 118.700 -0.004 0.000 2.934 73 N HA 0.218 5.431 4.740 0.790 0.000 0.253 73 N C -0.081 175.394 175.510 -0.058 0.000 1.466 73 N CA -0.673 52.365 53.050 -0.020 0.000 0.858 73 N CB 0.225 38.700 38.487 -0.020 0.000 1.459 73 N HN -0.212 nan 8.380 nan 0.000 0.532 74 D N -0.247 120.114 120.400 -0.067 0.000 2.144 74 D HA -0.033 5.081 4.640 0.790 0.000 0.199 74 D C 1.689 177.826 176.300 -0.272 0.000 0.984 74 D CA 1.961 55.880 54.000 -0.136 0.000 0.834 74 D CB -0.497 40.266 40.800 -0.062 0.000 0.955 74 D HN 0.663 nan 8.370 nan 0.000 0.465 75 A N 0.462 123.174 122.820 -0.181 0.000 1.898 75 A HA -0.201 4.593 4.320 0.790 0.000 0.216 75 A C 2.125 179.592 177.584 -0.196 0.000 1.181 75 A CA 1.306 53.232 52.037 -0.185 0.000 0.620 75 A CB -0.499 18.436 19.000 -0.108 0.000 0.819 75 A HN 0.185 nan 8.150 nan 0.000 0.442 76 Q N -1.160 118.548 119.800 -0.154 0.000 2.083 76 Q HA -0.102 4.712 4.340 0.790 0.000 0.198 76 Q C 2.186 178.072 176.000 -0.191 0.000 0.969 76 Q CA 1.764 57.481 55.803 -0.142 0.000 0.838 76 Q CB -0.277 28.406 28.738 -0.091 0.000 0.900 76 Q HN 0.639 nan 8.270 nan 0.000 0.436 77 T N 0.904 115.333 114.554 -0.209 0.000 2.759 77 T HA -0.213 4.611 4.350 0.790 0.000 0.269 77 T C 1.593 176.109 174.700 -0.307 0.000 1.042 77 T CA 1.519 63.492 62.100 -0.210 0.000 1.140 77 T CB -0.159 68.624 68.868 -0.141 0.000 0.864 77 T HN 0.370 nan 8.240 nan 0.000 0.455 78 E N 0.367 120.214 120.200 -0.589 0.000 2.077 78 E HA -0.133 4.691 4.350 0.790 0.000 0.193 78 E C 2.217 178.690 176.600 -0.212 0.000 0.989 78 E CA 1.038 57.069 56.400 -0.616 0.000 0.800 78 E CB -0.145 29.152 29.700 -0.672 0.000 0.746 78 E HN 0.468 nan 8.360 nan 0.000 0.452 79 M N 0.068 119.560 119.600 -0.179 0.000 2.084 79 M HA -0.215 4.739 4.480 0.790 0.000 0.259 79 M C 2.445 178.720 176.300 -0.041 0.000 1.072 79 M CA 1.278 56.523 55.300 -0.091 0.000 1.107 79 M CB -0.459 32.078 32.600 -0.105 0.000 1.299 79 M HN 0.236 nan 8.290 nan 0.000 0.413 80 L N 0.296 121.453 121.223 -0.109 0.000 1.991 80 L HA -0.249 4.565 4.340 0.790 0.000 0.221 80 L C 2.256 179.147 176.870 0.034 0.000 1.079 80 L CA 1.881 56.658 54.840 -0.106 0.000 0.778 80 L CB -0.770 41.117 42.059 -0.288 0.000 0.893 80 L HN 0.117 nan 8.230 nan 0.000 0.437 81 V N -0.012 119.914 119.914 0.020 0.000 2.287 81 V HA -0.314 4.280 4.120 0.790 0.000 0.248 81 V C 2.333 178.464 176.094 0.062 0.000 1.053 81 V CA 2.087 64.429 62.300 0.069 0.000 1.027 81 V CB -0.908 31.004 31.823 0.149 0.000 0.646 81 V HN 0.543 nan 8.190 nan 0.000 0.447 82 N N -1.356 117.381 118.700 0.062 0.000 2.309 82 N HA -0.197 5.017 4.740 0.790 0.000 0.182 82 N C 1.479 177.000 175.510 0.019 0.000 1.018 82 N CA 1.486 54.556 53.050 0.034 0.000 0.876 82 N CB -0.329 38.177 38.487 0.032 0.000 0.972 82 N HN 0.741 nan 8.380 nan 0.000 0.434 83 W N 1.733 122.978 121.300 -0.091 0.000 2.418 83 W HA -0.033 5.098 4.660 0.786 0.000 0.292 83 W C 1.805 178.249 176.519 -0.124 0.000 1.213 83 W CA 0.595 57.877 57.345 -0.105 0.000 1.283 83 W CB -0.233 29.163 29.460 -0.107 0.000 1.119 83 W HN -0.253 nan 8.180 nan 0.000 0.542 84 V N 0.907 120.762 119.914 -0.099 0.000 2.515 84 V HA -0.314 4.280 4.120 0.790 0.000 0.250 84 V C 2.528 178.423 176.094 -0.332 0.000 1.058 84 V CA 2.490 64.625 62.300 -0.275 0.000 1.064 84 V CB -1.607 30.182 31.823 -0.057 0.000 0.675 84 V HN 0.461 nan 8.190 nan 0.000 0.461 85 T N -2.600 111.813 114.554 -0.234 0.000 2.894 85 T HA -0.132 4.692 4.350 0.790 0.000 0.258 85 T C 1.559 176.044 174.700 -0.359 0.000 1.043 85 T CA 1.267 63.241 62.100 -0.210 0.000 1.141 85 T CB -0.305 68.493 68.868 -0.117 0.000 0.873 85 T HN 0.362 nan 8.240 nan 0.000 0.449 86 D N 1.406 121.559 120.400 -0.410 0.000 2.123 86 D HA 0.041 5.155 4.640 0.790 0.000 0.200 86 D C 2.452 178.316 176.300 -0.727 0.000 0.976 86 D CA 1.289 54.995 54.000 -0.491 0.000 0.831 86 D CB -0.232 40.377 40.800 -0.319 0.000 0.974 86 D HN 0.451 nan 8.370 nan 0.000 0.469 87 S N -0.153 115.031 115.700 -0.860 0.000 2.398 87 S HA 0.130 5.074 4.470 0.790 0.000 0.220 87 S C 1.973 176.272 174.600 -0.502 0.000 1.046 87 S CA 0.149 57.887 58.200 -0.770 0.000 0.953 87 S CB 0.110 62.578 63.200 -1.221 0.000 0.856 87 S HN 0.141 nan 8.310 nan 0.000 0.506 88 L N 1.062 121.916 121.223 -0.614 0.000 2.591 88 L HA 0.223 5.037 4.340 0.790 0.000 0.228 88 L C -0.326 176.535 176.870 -0.015 0.000 1.133 88 L CA 0.057 54.728 54.840 -0.281 0.000 0.880 88 L CB -0.820 40.987 42.059 -0.420 0.000 1.033 88 L HN 0.346 nan 8.230 nan 0.000 0.450 89 H N -0.532 118.417 119.070 -0.202 0.000 2.527 89 H HA -0.111 4.919 4.556 0.789 0.000 0.321 89 H C 0.198 175.526 175.328 0.001 0.000 1.092 89 H CA 0.489 56.487 56.048 -0.083 0.000 1.118 89 H CB -1.347 28.403 29.762 -0.020 0.000 1.536 89 H HN 0.506 nan 8.280 nan 0.000 0.407 90 A N 0.159 122.992 122.820 0.021 0.000 2.469 90 A HA 0.696 5.490 4.320 0.790 0.000 0.299 90 A C -0.396 177.194 177.584 0.010 0.000 1.098 90 A CA -0.945 51.119 52.037 0.046 0.000 0.737 90 A CB 1.898 20.897 19.000 -0.002 0.000 1.312 90 A HN 0.213 nan 8.150 nan 0.000 0.414 91 K N 1.179 121.599 120.400 0.034 0.000 2.221 91 K HA 0.575 5.369 4.320 0.790 0.000 0.258 91 K C -1.304 175.316 176.600 0.034 0.000 0.944 91 K CA -0.453 55.848 56.287 0.023 0.000 0.823 91 K CB 1.582 34.099 32.500 0.027 0.000 1.113 91 K HN 0.442 nan 8.250 nan 0.000 0.431 92 V N 4.282 124.217 119.914 0.036 0.000 2.427 92 V HA 0.038 4.632 4.120 0.790 0.000 0.268 92 V C 1.287 177.423 176.094 0.070 0.000 1.046 92 V CA 0.222 62.559 62.300 0.062 0.000 0.970 92 V CB 0.742 32.610 31.823 0.074 0.000 1.001 92 V HN 1.069 nan 8.190 nan 0.000 0.476 93 T N 0.295 114.902 114.554 0.090 0.000 2.964 93 T HA 0.130 4.954 4.350 0.790 0.000 0.249 93 T C 0.681 175.483 174.700 0.169 0.000 1.000 93 T CA 0.110 62.272 62.100 0.105 0.000 0.992 93 T CB 0.462 69.383 68.868 0.088 0.000 1.087 93 T HN 0.528 nan 8.240 nan 0.000 0.489 94 T N 1.847 116.513 114.554 0.187 0.000 2.856 94 T HA 0.678 5.502 4.350 0.790 0.000 0.283 94 T C -1.853 173.037 174.700 0.317 0.000 1.008 94 T CA -0.559 61.699 62.100 0.264 0.000 0.997 94 T CB 1.839 70.799 68.868 0.154 0.000 0.992 94 T HN 0.326 nan 8.240 nan 0.000 0.454 95 F N 2.802 122.893 119.950 0.234 0.000 2.573 95 F HA 0.700 5.715 4.527 0.814 0.000 0.316 95 F C -1.857 174.099 175.800 0.260 0.000 1.148 95 F CA -1.046 57.072 58.000 0.196 0.000 0.940 95 F CB 1.042 40.130 39.000 0.145 0.000 1.214 95 F HN 0.456 nan 8.300 nan 0.000 0.448 96 I N 8.248 128.329 120.570 -0.814 0.000 2.468 96 I HA 0.370 5.014 4.170 0.790 0.000 0.284 96 I C -2.564 173.124 176.117 -0.716 0.000 1.038 96 I CA -1.848 59.147 61.300 -0.507 0.000 1.083 96 I CB 2.125 40.061 38.000 -0.108 0.000 1.223 96 I HN 0.333 nan 8.210 nan 0.000 0.443 97 P HA 0.151 nan 4.420 nan 0.000 0.288 97 P C -0.197 177.110 177.300 0.011 0.000 1.267 97 P CA -0.412 62.594 63.100 -0.156 0.000 0.815 97 P CB 1.796 33.572 31.700 0.125 0.000 0.989 98 N N 1.810 120.551 118.700 0.067 0.000 2.166 98 N HA -0.129 5.085 4.740 0.790 0.000 0.186 98 N C 0.363 175.990 175.510 0.194 0.000 1.019 98 N CA 1.148 54.267 53.050 0.116 0.000 0.856 98 N CB 0.131 38.678 38.487 0.101 0.000 0.993 98 N HN 0.668 nan 8.380 nan 0.000 0.426 99 H N -3.590 115.484 119.070 0.006 0.000 2.849 99 H HA -0.023 4.985 4.556 0.753 0.000 0.271 99 H C 0.525 175.878 175.328 0.041 0.000 1.461 99 H CA -0.598 55.453 56.048 0.005 0.000 1.146 99 H CB -0.755 28.953 29.762 -0.088 0.000 1.834 99 H HN 0.123 nan 8.280 nan 0.000 0.555 100 W N 1.345 122.618 121.300 -0.046 0.000 2.468 100 W HA 0.039 5.182 4.660 0.804 0.000 0.262 100 W C -0.413 176.135 176.519 0.047 0.000 1.241 100 W CA 0.498 57.838 57.345 -0.009 0.000 1.232 100 W CB -1.279 28.207 29.460 0.043 0.000 1.124 100 W HN 0.469 nan 8.180 nan 0.000 0.597 101 H N -0.139 118.477 119.070 -0.756 0.000 2.836 101 H HA 0.104 5.132 4.556 0.787 0.000 0.368 101 H C 1.855 177.004 175.328 -0.298 0.000 1.164 101 H CA 0.181 55.827 56.048 -0.671 0.000 1.425 101 H CB 0.883 30.306 29.762 -0.565 0.000 1.414 101 H HN 0.028 nan 8.280 nan 0.000 0.614 102 G N 0.791 109.545 108.800 -0.077 0.000 2.471 102 G HA2 -0.220 4.214 3.960 0.790 0.000 0.219 102 G HA3 -0.220 4.214 3.960 0.790 0.000 0.219 102 G C 0.818 175.715 174.900 -0.005 0.000 1.125 102 G CA 0.719 45.808 45.100 -0.019 0.000 0.775 102 G HN 0.810 nan 8.290 nan 0.000 0.548 103 D N -0.467 119.919 120.400 -0.024 0.000 2.325 103 D HA 0.093 5.207 4.640 0.790 0.000 0.234 103 D C 1.338 177.650 176.300 0.021 0.000 1.122 103 D CA -0.093 53.917 54.000 0.017 0.000 0.850 103 D CB -0.320 40.507 40.800 0.045 0.000 0.921 103 D HN 0.313 nan 8.370 nan 0.000 0.513 104 C N -0.167 119.137 119.300 0.006 0.000 2.726 104 C HA 0.236 5.169 4.460 0.790 0.000 0.380 104 C C 2.016 177.136 174.990 0.216 0.000 1.691 104 C CA -0.299 58.755 59.018 0.060 0.000 2.388 104 C CB -0.300 27.357 27.740 -0.140 0.000 2.227 104 C HN 0.401 nan 8.230 nan 0.000 0.647 105 I N 0.953 121.615 120.570 0.154 0.000 3.904 105 I HA 0.357 5.001 4.170 0.790 0.000 0.333 105 I C 1.815 177.974 176.117 0.069 0.000 1.361 105 I CA 0.731 62.135 61.300 0.173 0.000 1.116 105 I CB -0.890 37.218 38.000 0.180 0.000 1.028 105 I HN 0.287 nan 8.210 nan 0.000 0.398 106 G N 2.219 111.055 108.800 0.061 0.000 2.556 106 G HA2 -0.263 4.170 3.960 0.790 0.000 0.220 106 G HA3 -0.263 4.170 3.960 0.790 0.000 0.220 106 G C 1.418 176.323 174.900 0.008 0.000 1.156 106 G CA 1.130 46.251 45.100 0.035 0.000 0.766 106 G HN 0.572 nan 8.290 nan 0.000 0.583 107 G N -0.324 108.464 108.800 -0.019 0.000 3.126 107 G HA2 0.235 4.669 3.960 0.790 0.000 0.224 107 G HA3 0.235 4.669 3.960 0.790 0.000 0.224 107 G C 1.452 176.299 174.900 -0.089 0.000 1.142 107 G CA 0.437 45.515 45.100 -0.037 0.000 0.759 107 G HN 0.383 nan 8.290 nan 0.000 0.550 108 L N 1.633 122.730 121.223 -0.210 0.000 2.197 108 L HA -0.003 4.811 4.340 0.790 0.000 0.215 108 L C 2.473 179.246 176.870 -0.161 0.000 1.095 108 L CA 2.288 56.924 54.840 -0.340 0.000 0.764 108 L CB -0.553 41.340 42.059 -0.276 0.000 0.897 108 L HN 0.122 nan 8.230 nan 0.000 0.436 109 G N -1.555 107.210 108.800 -0.060 0.000 2.418 109 G HA2 -0.379 4.055 3.960 0.790 0.000 0.217 109 G HA3 -0.379 4.055 3.960 0.790 0.000 0.217 109 G C 1.522 176.414 174.900 -0.013 0.000 1.158 109 G CA 0.881 45.966 45.100 -0.025 0.000 0.771 109 G HN 0.586 nan 8.290 nan 0.000 0.545 110 Y N 1.307 121.549 120.300 -0.095 0.000 2.224 110 Y HA 0.013 5.034 4.550 0.785 0.000 0.289 110 Y C 2.403 178.249 175.900 -0.090 0.000 1.146 110 Y CA 1.188 59.239 58.100 -0.082 0.000 1.182 110 Y CB -0.171 38.241 38.460 -0.080 0.000 0.983 110 Y HN 0.109 nan 8.280 nan 0.000 0.524 111 L N 0.058 121.139 121.223 -0.237 0.000 2.291 111 L HA -0.162 4.652 4.340 0.790 0.000 0.214 111 L C 2.263 178.995 176.870 -0.230 0.000 1.120 111 L CA 0.934 55.600 54.840 -0.291 0.000 0.799 111 L CB -0.533 41.382 42.059 -0.240 0.000 0.925 111 L HN 0.341 nan 8.230 nan 0.000 0.446 112 Q N -0.288 119.403 119.800 -0.182 0.000 2.137 112 Q HA -0.058 4.756 4.340 0.790 0.000 0.198 112 Q C 2.234 178.151 176.000 -0.139 0.000 0.960 112 Q CA 0.570 56.296 55.803 -0.128 0.000 0.847 112 Q CB 0.038 28.720 28.738 -0.093 0.000 0.915 112 Q HN 0.428 nan 8.270 nan 0.000 0.448 113 R N 1.381 121.775 120.500 -0.176 0.000 2.105 113 R HA -0.076 4.738 4.340 0.790 0.000 0.239 113 R C 1.393 177.574 176.300 -0.198 0.000 1.135 113 R CA 1.108 57.108 56.100 -0.167 0.000 0.967 113 R CB -0.261 29.933 30.300 -0.177 0.000 0.861 113 R HN 0.238 nan 8.270 nan 0.000 0.442 114 K N -0.209 120.018 120.400 -0.288 0.000 2.437 114 K HA 0.147 4.940 4.320 0.790 0.000 0.198 114 K C 0.561 177.079 176.600 -0.137 0.000 1.024 114 K CA 0.486 56.628 56.287 -0.241 0.000 1.148 114 K CB 0.576 32.861 32.500 -0.360 0.000 0.860 114 K HN 0.353 nan 8.250 nan 0.000 0.515 115 G N 1.334 110.069 108.800 -0.108 0.000 2.148 115 G HA2 -0.243 4.191 3.960 0.790 0.000 0.254 115 G HA3 -0.243 4.191 3.960 0.790 0.000 0.254 115 G C 0.223 175.113 174.900 -0.017 0.000 0.981 115 G CA -0.055 45.013 45.100 -0.054 0.000 0.670 115 G HN 0.151 nan 8.290 nan 0.000 0.528 116 V N 1.601 121.503 119.914 -0.021 0.000 2.655 116 V HA 0.237 4.831 4.120 0.790 0.000 0.300 116 V C 0.729 176.878 176.094 0.092 0.000 1.044 116 V CA -0.032 62.300 62.300 0.052 0.000 1.095 116 V CB 1.532 33.389 31.823 0.056 0.000 0.952 116 V HN 0.391 nan 8.190 nan 0.000 0.485 117 Q N 3.346 123.247 119.800 0.168 0.000 2.295 117 Q HA 0.323 5.137 4.340 0.790 0.000 0.259 117 Q C -0.044 176.098 176.000 0.235 0.000 0.976 117 Q CA -0.001 55.909 55.803 0.179 0.000 0.923 117 Q CB 1.427 30.346 28.738 0.302 0.000 1.185 117 Q HN 0.890 nan 8.270 nan 0.000 0.410 118 S N 2.452 118.209 115.700 0.095 0.000 2.472 118 S HA 0.727 5.671 4.470 0.790 0.000 0.303 118 S C -0.809 173.803 174.600 0.020 0.000 1.099 118 S CA -0.699 57.656 58.200 0.258 0.000 1.077 118 S CB 0.839 64.307 63.200 0.447 0.000 1.031 118 S HN 0.359 nan 8.310 nan 0.000 0.487 119 Y N 0.377 120.800 120.300 0.206 0.000 2.485 119 Y HA 0.833 5.852 4.550 0.782 0.000 0.345 119 Y C 0.303 176.293 175.900 0.150 0.000 0.998 119 Y CA -0.753 57.479 58.100 0.220 0.000 1.059 119 Y CB 2.125 40.709 38.460 0.208 0.000 1.234 119 Y HN 1.158 nan 8.280 nan 0.000 0.461 120 A N 1.649 124.615 122.820 0.244 0.000 2.586 120 A HA 0.436 5.229 4.320 0.790 0.000 0.291 120 A C -1.454 175.889 177.584 -0.402 0.000 1.062 120 A CA -1.042 51.011 52.037 0.027 0.000 0.666 120 A CB 1.040 20.058 19.000 0.030 0.000 1.281 120 A HN 0.664 nan 8.150 nan 0.000 0.421 121 N N 0.368 118.717 118.700 -0.586 0.000 2.412 121 N HA 0.018 5.232 4.740 0.790 0.000 0.258 121 N C 0.949 176.170 175.510 -0.483 0.000 1.236 121 N CA 0.513 53.047 53.050 -0.861 0.000 0.882 121 N CB 1.178 39.399 38.487 -0.444 0.000 1.066 121 N HN 0.705 nan 8.380 nan 0.000 0.465 122 Q N 4.076 123.600 119.800 -0.459 0.000 2.152 122 Q HA -0.162 4.651 4.340 0.790 0.000 0.206 122 Q C 1.605 177.479 176.000 -0.209 0.000 0.985 122 Q CA 1.923 57.578 55.803 -0.246 0.000 0.863 122 Q CB -0.103 28.524 28.738 -0.184 0.000 0.904 122 Q HN 0.830 nan 8.270 nan 0.000 0.422 123 M N -1.006 118.434 119.600 -0.267 0.000 2.108 123 M HA -0.185 4.768 4.480 0.790 0.000 0.261 123 M C 1.945 178.172 176.300 -0.121 0.000 1.066 123 M CA 1.978 57.153 55.300 -0.208 0.000 1.107 123 M CB -0.478 31.958 32.600 -0.274 0.000 1.356 123 M HN 0.216 nan 8.290 nan 0.000 0.406 124 T N 1.056 115.556 114.554 -0.090 0.000 2.720 124 T HA -0.133 4.691 4.350 0.790 0.000 0.268 124 T C 1.688 176.389 174.700 0.001 0.000 1.037 124 T CA 1.327 63.441 62.100 0.023 0.000 1.144 124 T CB -0.341 68.549 68.868 0.037 0.000 0.864 124 T HN 0.326 nan 8.240 nan 0.000 0.444 125 I N 0.987 121.527 120.570 -0.050 0.000 2.315 125 I HA -0.132 4.512 4.170 0.790 0.000 0.248 125 I C 2.339 178.419 176.117 -0.063 0.000 1.117 125 I CA 1.012 62.286 61.300 -0.044 0.000 1.404 125 I CB -0.295 37.670 38.000 -0.058 0.000 1.071 125 I HN 0.120 nan 8.210 nan 0.000 0.419 126 D N 0.947 121.293 120.400 -0.089 0.000 2.084 126 D HA -0.152 4.962 4.640 0.790 0.000 0.194 126 D C 2.375 178.601 176.300 -0.124 0.000 0.990 126 D CA 1.351 55.292 54.000 -0.098 0.000 0.826 126 D CB -0.334 40.401 40.800 -0.108 0.000 0.971 126 D HN 0.262 nan 8.370 nan 0.000 0.453 127 L N 0.875 121.999 121.223 -0.164 0.000 1.989 127 L HA -0.203 4.611 4.340 0.790 0.000 0.211 127 L C 2.635 179.362 176.870 -0.239 0.000 1.071 127 L CA 1.343 56.010 54.840 -0.288 0.000 0.749 127 L CB -0.531 41.248 42.059 -0.468 0.000 0.890 127 L HN -0.017 nan 8.230 nan 0.000 0.431 128 A N -0.415 122.350 122.820 -0.090 0.000 1.978 128 A HA -0.260 4.534 4.320 0.790 0.000 0.220 128 A C 2.377 179.947 177.584 -0.024 0.000 1.170 128 A CA 1.914 53.953 52.037 0.004 0.000 0.636 128 A CB -0.433 18.611 19.000 0.074 0.000 0.810 128 A HN 0.323 nan 8.150 nan 0.000 0.448 129 K N -0.298 120.073 120.400 -0.049 0.000 2.103 129 K HA -0.154 4.640 4.320 0.790 0.000 0.204 129 K C 1.972 178.539 176.600 -0.055 0.000 1.052 129 K CA 1.486 57.747 56.287 -0.044 0.000 0.945 129 K CB -0.078 32.393 32.500 -0.048 0.000 0.722 129 K HN 0.838 nan 8.250 nan 0.000 0.443 130 E N -0.145 120.003 120.200 -0.087 0.000 2.435 130 E HA -0.095 4.729 4.350 0.790 0.000 0.195 130 E C 0.760 177.308 176.600 -0.088 0.000 1.029 130 E CA 0.676 57.023 56.400 -0.088 0.000 0.865 130 E CB 0.210 29.845 29.700 -0.108 0.000 0.833 130 E HN 0.065 nan 8.360 nan 0.000 0.510 131 K N 0.462 120.804 120.400 -0.097 0.000 2.437 131 K HA 0.166 4.960 4.320 0.790 0.000 0.205 131 K C 0.585 177.183 176.600 -0.003 0.000 1.026 131 K CA 0.311 56.561 56.287 -0.063 0.000 1.153 131 K CB 0.789 33.231 32.500 -0.097 0.000 0.863 131 K HN 0.284 nan 8.250 nan 0.000 0.502 132 G N 1.949 110.744 108.800 -0.008 0.000 2.258 132 G HA2 -0.272 4.162 3.960 0.790 0.000 0.274 132 G HA3 -0.272 4.162 3.960 0.790 0.000 0.274 132 G C 0.007 174.924 174.900 0.028 0.000 1.021 132 G CA 0.264 45.369 45.100 0.008 0.000 0.798 132 G HN 0.207 nan 8.290 nan 0.000 0.507 133 L N 0.303 121.550 121.223 0.041 0.000 2.344 133 L HA 0.502 5.316 4.340 0.790 0.000 0.272 133 L C -1.391 175.506 176.870 0.046 0.000 1.035 133 L CA -2.424 52.456 54.840 0.066 0.000 0.807 133 L CB 0.963 43.096 42.059 0.124 0.000 1.237 133 L HN -0.080 nan 8.230 nan 0.000 0.442 134 P HA -0.010 nan 4.420 nan 0.000 0.264 134 P C -0.779 176.539 177.300 0.030 0.000 1.183 134 P CA 0.011 63.123 63.100 0.020 0.000 0.763 134 P CB 0.730 32.435 31.700 0.009 0.000 0.807 135 V N 5.676 125.595 119.914 0.008 0.000 2.370 135 V HA 0.256 4.850 4.120 0.790 0.000 0.283 135 V C -2.018 174.075 176.094 -0.002 0.000 1.023 135 V CA -2.034 60.271 62.300 0.007 0.000 0.857 135 V CB 1.040 32.853 31.823 -0.017 0.000 0.985 135 V HN 0.494 nan 8.190 nan 0.000 0.443 136 P HA 0.091 nan 4.420 nan 0.000 0.268 136 P C 0.608 177.859 177.300 -0.082 0.000 1.204 136 P CA -0.128 62.988 63.100 0.026 0.000 0.768 136 P CB 0.577 32.335 31.700 0.098 0.000 0.842 137 E N 2.461 122.532 120.200 -0.214 0.000 2.479 137 E HA -0.045 4.779 4.350 0.790 0.000 0.193 137 E C -0.243 176.081 176.600 -0.459 0.000 1.049 137 E CA 0.913 57.102 56.400 -0.351 0.000 0.870 137 E CB -0.162 29.278 29.700 -0.434 0.000 0.944 137 E HN 0.529 nan 8.360 nan 0.000 0.492 138 H N -0.093 118.879 119.070 -0.164 0.000 2.689 138 H HA 0.653 5.681 4.556 0.786 0.000 0.346 138 H C -0.165 175.157 175.328 -0.011 0.000 1.037 138 H CA -0.347 55.618 56.048 -0.139 0.000 1.234 138 H CB 1.960 31.491 29.762 -0.386 0.000 1.572 138 H HN 0.167 nan 8.280 nan 0.000 0.524 139 G N 1.572 110.470 108.800 0.164 0.000 2.730 139 G HA2 0.628 5.062 3.960 0.790 0.000 0.289 139 G HA3 0.628 5.062 3.960 0.790 0.000 0.289 139 G C -1.501 173.524 174.900 0.208 0.000 1.341 139 G CA -0.789 44.369 45.100 0.098 0.000 0.932 139 G HN 0.431 nan 8.290 nan 0.000 0.481 140 F N -2.082 117.910 119.950 0.071 0.000 2.662 140 F HA 0.751 5.741 4.527 0.772 0.000 0.312 140 F C 0.697 176.516 175.800 0.032 0.000 1.113 140 F CA -0.270 57.765 58.000 0.059 0.000 0.951 140 F CB 1.326 40.369 39.000 0.072 0.000 1.344 140 F HN 0.675 nan 8.300 nan 0.000 0.462 141 T N -3.021 111.718 114.554 0.309 0.000 3.234 141 T HA 0.134 4.958 4.350 0.790 0.000 0.235 141 T C 0.922 175.826 174.700 0.339 0.000 0.971 141 T CA 1.363 63.553 62.100 0.149 0.000 1.292 141 T CB -0.437 68.484 68.868 0.087 0.000 0.994 141 T HN 0.617 nan 8.240 nan 0.000 0.412 142 D N 2.635 123.248 120.400 0.355 0.000 2.129 142 D HA 0.134 5.248 4.640 0.790 0.000 0.220 142 D C 0.979 177.530 176.300 0.418 0.000 0.988 142 D CA 1.543 55.755 54.000 0.352 0.000 0.904 142 D CB 0.113 41.042 40.800 0.215 0.000 1.018 142 D HN 0.642 nan 8.370 nan 0.000 0.444 143 S N -1.342 114.457 115.700 0.165 0.000 2.685 143 S HA 0.660 5.604 4.470 0.790 0.000 0.282 143 S C -1.333 172.928 174.600 -0.566 0.000 1.159 143 S CA -0.893 57.143 58.200 -0.272 0.000 0.833 143 S CB 2.045 65.100 63.200 -0.242 0.000 1.151 143 S HN 0.313 nan 8.310 nan 0.000 0.485 144 L N 0.095 120.760 121.223 -0.930 0.000 2.545 144 L HA 0.714 5.527 4.340 0.790 0.000 0.258 144 L C -1.322 175.228 176.870 -0.533 0.000 0.942 144 L CA 0.076 54.531 54.840 -0.642 0.000 0.855 144 L CB 2.107 43.753 42.059 -0.688 0.000 1.374 144 L HN 0.875 nan 8.230 nan 0.000 0.411 145 T N 3.303 117.661 114.554 -0.326 0.000 2.794 145 T HA 0.704 5.527 4.350 0.790 0.000 0.280 145 T C -0.873 173.676 174.700 -0.252 0.000 0.987 145 T CA -0.312 61.631 62.100 -0.263 0.000 0.993 145 T CB 1.440 70.205 68.868 -0.172 0.000 0.939 145 T HN 0.401 nan 8.240 nan 0.000 0.449 146 V N 2.814 122.562 119.914 -0.277 0.000 2.513 146 V HA 0.528 5.122 4.120 0.790 0.000 0.299 146 V C 0.221 176.167 176.094 -0.246 0.000 1.035 146 V CA -0.732 61.350 62.300 -0.362 0.000 0.889 146 V CB 2.035 33.508 31.823 -0.584 0.000 0.988 146 V HN 0.858 nan 8.190 nan 0.000 0.440 147 S N 3.709 119.283 115.700 -0.210 0.000 2.438 147 S HA 0.522 5.466 4.470 0.790 0.000 0.293 147 S C -0.557 173.977 174.600 -0.110 0.000 1.141 147 S CA -0.452 57.669 58.200 -0.131 0.000 1.080 147 S CB 0.634 63.779 63.200 -0.092 0.000 0.978 147 S HN 0.563 nan 8.310 nan 0.000 0.479 148 L N 5.845 127.017 121.223 -0.086 0.000 2.397 148 L HA 0.390 5.203 4.340 0.790 0.000 0.263 148 L C -0.037 176.810 176.870 -0.039 0.000 1.136 148 L CA 0.205 55.012 54.840 -0.055 0.000 1.019 148 L CB -0.221 41.809 42.059 -0.048 0.000 1.352 148 L HN 0.851 nan 8.230 nan 0.000 0.420 149 D N 3.752 124.135 120.400 -0.029 0.000 2.802 149 D HA -0.165 4.949 4.640 0.790 0.000 0.229 149 D C 1.189 177.473 176.300 -0.026 0.000 1.203 149 D CA 1.604 55.593 54.000 -0.018 0.000 0.712 149 D CB -0.824 39.974 40.800 -0.003 0.000 0.973 149 D HN 1.098 nan 8.370 nan 0.000 0.407 150 G N 0.931 109.710 108.800 -0.034 0.000 2.317 150 G HA2 -0.344 4.089 3.960 0.790 0.000 0.227 150 G HA3 -0.344 4.089 3.960 0.790 0.000 0.227 150 G C 0.542 175.415 174.900 -0.044 0.000 1.042 150 G CA 0.204 45.283 45.100 -0.035 0.000 0.623 150 G HN 0.684 nan 8.290 nan 0.000 0.509 151 M N 4.102 123.671 119.600 -0.051 0.000 2.120 151 M HA 0.437 5.391 4.480 0.790 0.000 0.354 151 M C -2.125 174.130 176.300 -0.076 0.000 1.287 151 M CA -2.055 53.208 55.300 -0.061 0.000 1.103 151 M CB 1.243 33.806 32.600 -0.061 0.000 1.623 151 M HN 0.116 nan 8.290 nan 0.000 0.471 152 P HA 0.174 nan 4.420 nan 0.000 0.276 152 P C -1.594 175.645 177.300 -0.101 0.000 1.235 152 P CA -0.008 63.040 63.100 -0.085 0.000 0.772 152 P CB 0.527 32.191 31.700 -0.060 0.000 0.871 153 L N 3.734 124.890 121.223 -0.113 0.000 2.345 153 L HA 0.370 5.184 4.340 0.790 0.000 0.274 153 L C 0.468 177.271 176.870 -0.112 0.000 0.999 153 L CA -0.448 54.330 54.840 -0.103 0.000 0.849 153 L CB 1.603 43.593 42.059 -0.115 0.000 1.220 153 L HN 0.256 nan 8.230 nan 0.000 0.422 154 Q N 2.775 122.553 119.800 -0.036 0.000 2.390 154 Q HA 0.321 5.135 4.340 0.790 0.000 0.249 154 Q C -0.954 174.940 176.000 -0.176 0.000 0.996 154 Q CA -0.478 55.248 55.803 -0.129 0.000 0.899 154 Q CB 1.568 30.380 28.738 0.124 0.000 1.216 154 Q HN 0.608 nan 8.270 nan 0.000 0.465 155 C N 4.069 123.141 119.300 -0.380 0.000 2.303 155 C HA 0.414 5.347 4.460 0.790 0.000 0.341 155 C C -0.512 174.245 174.990 -0.388 0.000 1.244 155 C CA -0.788 58.084 59.018 -0.243 0.000 1.765 155 C CB -1.233 26.360 27.740 -0.245 0.000 2.379 155 C HN 0.651 nan 8.230 nan 0.000 0.530 156 Y N 0.980 121.363 120.300 0.137 0.000 2.429 156 Y HA 0.420 5.437 4.550 0.778 0.000 0.342 156 Y C -0.161 175.921 175.900 0.303 0.000 1.004 156 Y CA -0.839 57.377 58.100 0.192 0.000 1.075 156 Y CB 0.931 39.513 38.460 0.203 0.000 1.214 156 Y HN 0.647 nan 8.280 nan 0.000 0.455 157 Y N 4.204 124.764 120.300 0.434 0.000 2.717 157 Y HA 0.410 5.428 4.550 0.779 0.000 0.329 157 Y C -0.404 175.626 175.900 0.217 0.000 1.017 157 Y CA -0.935 57.346 58.100 0.301 0.000 1.275 157 Y CB 0.176 38.803 38.460 0.278 0.000 1.109 157 Y HN 0.718 nan 8.280 nan 0.000 0.511 158 L N 5.395 126.400 121.223 -0.365 0.000 2.611 158 L HA 0.433 5.247 4.340 0.790 0.000 0.229 158 L C 1.002 177.593 176.870 -0.465 0.000 1.137 158 L CA 0.464 55.123 54.840 -0.301 0.000 0.901 158 L CB -0.594 41.401 42.059 -0.106 0.000 1.098 158 L HN 0.904 nan 8.230 nan 0.000 0.456 159 G N -0.704 107.499 108.800 -0.995 0.000 2.353 159 G HA2 0.034 4.468 3.960 0.790 0.000 0.615 159 G HA3 0.034 4.468 3.960 0.790 0.000 0.615 159 G C -0.320 174.392 174.900 -0.313 0.000 1.280 159 G CA -0.682 44.073 45.100 -0.575 0.000 1.000 159 G HN 0.168 nan 8.290 nan 0.000 0.516 160 G N -0.798 107.950 108.800 -0.087 0.000 2.503 160 G HA2 0.759 5.193 3.960 0.790 0.000 0.257 160 G HA3 0.759 5.193 3.960 0.790 0.000 0.257 160 G C 0.721 175.481 174.900 -0.234 0.000 1.214 160 G CA 0.953 45.998 45.100 -0.091 0.000 0.839 160 G HN 1.951 nan 8.290 nan 0.000 0.559 161 G N -0.254 108.265 108.800 -0.469 0.000 3.535 161 G HA2 0.166 4.600 3.960 0.790 0.000 0.169 161 G HA3 0.166 4.600 3.960 0.790 0.000 0.169 161 G C 0.874 174.921 174.900 -1.421 0.000 1.241 161 G CA 0.707 45.113 45.100 -1.156 0.000 1.334 161 G HN 0.739 nan 8.290 nan 0.000 0.717 162 H N 0.923 118.931 119.070 -1.770 0.000 2.352 162 H HA 0.410 5.456 4.556 0.817 0.000 0.299 162 H C 0.994 175.951 175.328 -0.619 0.000 1.097 162 H CA 2.265 57.626 56.048 -1.145 0.000 1.311 162 H CB -0.087 29.229 29.762 -0.743 0.000 1.377 162 H HN 0.600 nan 8.280 nan 0.000 0.504 163 A N -1.227 121.236 122.820 -0.595 0.000 2.479 163 A HA 0.410 5.204 4.320 0.790 0.000 0.296 163 A C 1.237 178.693 177.584 -0.214 0.000 1.121 163 A CA -0.096 51.688 52.037 -0.421 0.000 0.743 163 A CB 0.788 19.465 19.000 -0.538 0.000 1.323 163 A HN 0.457 nan 8.150 nan 0.000 0.415 164 T N -1.676 112.853 114.554 -0.042 0.000 2.985 164 T HA -0.057 4.767 4.350 0.790 0.000 0.266 164 T C 0.704 175.471 174.700 0.111 0.000 1.076 164 T CA 1.547 63.664 62.100 0.030 0.000 1.135 164 T CB -0.231 68.664 68.868 0.045 0.000 0.890 164 T HN 0.716 nan 8.240 nan 0.000 0.480 165 D N 1.880 122.349 120.400 0.114 0.000 2.369 165 D HA -0.029 5.085 4.640 0.790 0.000 0.211 165 D C 0.373 176.791 176.300 0.197 0.000 1.077 165 D CA -0.509 53.565 54.000 0.124 0.000 0.842 165 D CB -0.887 39.985 40.800 0.120 0.000 0.947 165 D HN 0.710 nan 8.370 nan 0.000 0.509 166 N N 1.357 120.123 118.700 0.109 0.000 2.407 166 N HA 0.099 5.313 4.740 0.790 0.000 0.250 166 N C 0.593 176.186 175.510 0.139 0.000 1.236 166 N CA -0.220 52.862 53.050 0.053 0.000 0.879 166 N CB 1.065 39.413 38.487 -0.233 0.000 1.088 166 N HN 0.275 nan 8.380 nan 0.000 0.450 167 I N -2.135 118.512 120.570 0.129 0.000 3.436 167 I HA 0.729 5.373 4.170 0.790 0.000 0.300 167 I C -0.611 175.535 176.117 0.048 0.000 1.131 167 I CA -1.335 60.069 61.300 0.173 0.000 1.001 167 I CB 1.852 40.034 38.000 0.304 0.000 1.305 167 I HN 0.455 nan 8.210 nan 0.000 0.494 168 V N 0.167 120.136 119.914 0.091 0.000 2.925 168 V HA 0.743 5.337 4.120 0.790 0.000 0.311 168 V C -0.882 175.279 176.094 0.111 0.000 1.104 168 V CA -0.652 61.641 62.300 -0.012 0.000 0.954 168 V CB 1.469 33.215 31.823 -0.129 0.000 1.022 168 V HN 0.619 nan 8.190 nan 0.000 0.427 169 V N 4.067 124.049 119.914 0.113 0.000 2.409 169 V HA 0.455 5.049 4.120 0.790 0.000 0.291 169 V C -0.619 175.615 176.094 0.234 0.000 1.020 169 V CA -0.329 62.090 62.300 0.198 0.000 0.848 169 V CB 1.690 33.645 31.823 0.220 0.000 0.990 169 V HN 1.053 nan 8.190 nan 0.000 0.430 170 W N 6.785 128.131 121.300 0.076 0.000 2.520 170 W HA 0.681 5.803 4.660 0.771 0.000 0.323 170 W C -1.799 174.794 176.519 0.122 0.000 1.062 170 W CA -0.993 56.409 57.345 0.095 0.000 1.215 170 W CB 1.702 31.366 29.460 0.341 0.000 1.340 170 W HN 0.430 nan 8.180 nan 0.000 0.516 171 L N 8.506 129.278 121.223 -0.753 0.000 2.337 171 L HA 0.241 5.055 4.340 0.790 0.000 0.269 171 L C -1.648 174.547 176.870 -1.126 0.000 1.018 171 L CA -1.885 52.552 54.840 -0.670 0.000 0.876 171 L CB 1.471 43.298 42.059 -0.387 0.000 1.236 171 L HN 0.228 nan 8.230 nan 0.000 0.436 172 P HA -0.193 nan 4.420 nan 0.000 0.216 172 P C 1.510 178.671 177.300 -0.232 0.000 1.150 172 P CA 1.478 64.361 63.100 -0.362 0.000 0.843 172 P CB 0.143 31.840 31.700 -0.005 0.000 0.787 173 T N -4.649 109.769 114.554 -0.226 0.000 3.088 173 T HA 0.063 4.886 4.350 0.790 0.000 0.259 173 T C 1.343 175.945 174.700 -0.163 0.000 1.122 173 T CA 0.668 62.683 62.100 -0.143 0.000 1.095 173 T CB -0.293 68.511 68.868 -0.108 0.000 0.930 173 T HN 0.042 nan 8.240 nan 0.000 0.508 174 E N 0.758 120.802 120.200 -0.259 0.000 2.453 174 E HA 0.166 4.989 4.350 0.790 0.000 0.211 174 E C 0.059 176.507 176.600 -0.253 0.000 0.897 174 E CA -0.104 56.164 56.400 -0.220 0.000 1.063 174 E CB 0.151 29.729 29.700 -0.204 0.000 1.080 174 E HN 0.376 nan 8.360 nan 0.000 0.512 175 N N 0.750 119.185 118.700 -0.442 0.000 2.746 175 N HA -0.181 5.033 4.740 0.790 0.000 0.250 175 N C -0.809 174.596 175.510 -0.175 0.000 1.055 175 N CA 0.713 53.581 53.050 -0.303 0.000 0.699 175 N CB -1.349 37.154 38.487 0.026 0.000 0.919 175 N HN 0.252 nan 8.380 nan 0.000 0.548 176 I N 0.930 121.279 120.570 -0.369 0.000 2.468 176 I HA 0.278 4.922 4.170 0.790 0.000 0.285 176 I C -0.302 175.844 176.117 0.048 0.000 1.039 176 I CA -0.789 60.489 61.300 -0.037 0.000 1.074 176 I CB 1.868 39.849 38.000 -0.032 0.000 1.228 176 I HN -0.061 nan 8.210 nan 0.000 0.436 177 L N 7.185 128.590 121.223 0.304 0.000 2.309 177 L HA 0.552 5.366 4.340 0.790 0.000 0.282 177 L C -1.325 175.683 176.870 0.229 0.000 1.036 177 L CA -0.168 54.859 54.840 0.311 0.000 0.806 177 L CB 1.379 43.581 42.059 0.238 0.000 1.220 177 L HN 0.423 nan 8.230 nan 0.000 0.429 178 F N 4.324 124.285 119.950 0.019 0.000 2.359 178 F HA 0.572 5.063 4.527 -0.059 0.000 0.369 178 F C 0.828 176.616 175.800 -0.021 0.000 1.084 178 F CA -0.988 57.008 58.000 -0.006 0.000 1.096 178 F CB 1.274 40.263 39.000 -0.018 0.000 1.335 178 F HN 0.554 nan 8.300 nan 0.000 0.457 179 G N 2.793 111.364 108.800 -0.382 0.000 2.623 179 G HA2 0.363 4.797 3.960 0.790 0.000 0.214 179 G HA3 0.363 4.797 3.960 0.790 0.000 0.214 179 G C 0.879 175.456 174.900 -0.539 0.000 1.138 179 G CA 0.522 45.395 45.100 -0.377 0.000 0.794 179 G HN 1.361 nan 8.290 nan 0.000 0.535 180 G N -1.018 107.244 108.800 -0.897 0.000 2.542 180 G HA2 -0.285 4.149 3.960 0.790 0.000 0.235 180 G HA3 -0.285 4.149 3.960 0.790 0.000 0.235 180 G C 0.910 175.600 174.900 -0.350 0.000 1.286 180 G CA 0.042 44.724 45.100 -0.697 0.000 0.904 180 G HN 0.572 nan 8.290 nan 0.000 0.577 181 C N 1.055 120.166 119.300 -0.315 0.000 2.522 181 C HA 0.205 5.139 4.460 0.790 0.000 0.271 181 C C 2.878 177.754 174.990 -0.189 0.000 1.425 181 C CA 1.617 60.432 59.018 -0.339 0.000 1.751 181 C CB -1.757 25.503 27.740 -0.800 0.000 1.775 181 C HN 0.664 nan 8.230 nan 0.000 0.557 182 M N -0.835 118.658 119.600 -0.179 0.000 2.630 182 M HA 0.178 5.132 4.480 0.790 0.000 0.254 182 M C -0.066 176.440 176.300 0.343 0.000 1.092 182 M CA 1.650 56.933 55.300 -0.029 0.000 1.087 182 M CB -0.158 32.302 32.600 -0.234 0.000 1.453 182 M HN 0.167 nan 8.290 nan 0.000 0.509 183 L N 1.276 122.590 121.223 0.151 0.000 2.365 183 L HA 0.607 5.421 4.340 0.790 0.000 0.273 183 L C -0.692 176.256 176.870 0.131 0.000 1.000 183 L CA -0.928 54.001 54.840 0.148 0.000 0.819 183 L CB 1.980 44.072 42.059 0.055 0.000 1.284 183 L HN -0.039 nan 8.230 nan 0.000 0.418 184 K N 1.503 121.993 120.400 0.150 0.000 2.221 184 K HA 0.331 5.125 4.320 0.790 0.000 0.243 184 K C -0.671 176.008 176.600 0.133 0.000 0.968 184 K CA -0.674 55.700 56.287 0.145 0.000 0.846 184 K CB 1.216 33.809 32.500 0.156 0.000 1.141 184 K HN 0.597 nan 8.250 nan 0.000 0.434 185 D N 0.306 120.759 120.400 0.089 0.000 2.398 185 D HA 0.006 5.120 4.640 0.790 0.000 0.247 185 D C 0.059 176.317 176.300 -0.071 0.000 1.227 185 D CA -0.298 53.715 54.000 0.021 0.000 0.980 185 D CB 0.684 41.475 40.800 -0.014 0.000 1.106 185 D HN 0.293 nan 8.370 nan 0.000 0.493 186 N N -0.223 118.359 118.700 -0.196 0.000 2.166 186 N HA -0.152 5.062 4.740 0.790 0.000 0.186 186 N C 0.749 175.943 175.510 -0.527 0.000 1.019 186 N CA 1.116 53.868 53.050 -0.497 0.000 0.856 186 N CB -0.183 38.125 38.487 -0.300 0.000 0.993 186 N HN 0.431 nan 8.380 nan 0.000 0.426 187 Q N 0.209 119.876 119.800 -0.221 0.000 2.412 187 Q HA 0.405 5.219 4.340 0.790 0.000 0.298 187 Q C -0.874 175.112 176.000 -0.023 0.000 0.938 187 Q CA -0.251 55.481 55.803 -0.118 0.000 0.968 187 Q CB 0.254 28.948 28.738 -0.073 0.000 1.187 187 Q HN 0.214 nan 8.270 nan 0.000 0.421 188 A N -0.506 122.340 122.820 0.044 0.000 2.324 188 A HA 0.600 5.394 4.320 0.790 0.000 0.330 188 A C 0.693 178.396 177.584 0.199 0.000 1.165 188 A CA -0.386 51.730 52.037 0.131 0.000 0.813 188 A CB 0.855 19.942 19.000 0.144 0.000 1.197 188 A HN 0.354 nan 8.150 nan 0.000 0.484 189 T N -1.926 112.697 114.554 0.115 0.000 3.016 189 T HA 0.289 5.112 4.350 0.790 0.000 0.271 189 T C 0.614 175.353 174.700 0.065 0.000 0.968 189 T CA 0.562 62.715 62.100 0.088 0.000 0.891 189 T CB -0.102 68.807 68.868 0.068 0.000 1.149 189 T HN 0.686 nan 8.240 nan 0.000 0.524 190 S N 0.394 116.137 115.700 0.071 0.000 2.509 190 S HA 0.614 5.558 4.470 0.790 0.000 0.297 190 S C 0.729 175.361 174.600 0.054 0.000 1.118 190 S CA -0.962 57.281 58.200 0.072 0.000 1.074 190 S CB 1.245 64.496 63.200 0.085 0.000 1.038 190 S HN 0.392 nan 8.310 nan 0.000 0.498 191 I N 3.635 124.226 120.570 0.034 0.000 3.226 191 I HA 0.280 4.924 4.170 0.790 0.000 0.277 191 I C 0.994 177.149 176.117 0.064 0.000 1.243 191 I CA 1.167 62.451 61.300 -0.026 0.000 1.459 191 I CB -0.607 37.292 38.000 -0.169 0.000 1.093 191 I HN 0.998 nan 8.210 nan 0.000 0.453 192 G N 1.524 110.377 108.800 0.088 0.000 2.615 192 G HA2 -0.330 4.104 3.960 0.790 0.000 0.218 192 G HA3 -0.330 4.104 3.960 0.790 0.000 0.218 192 G C -0.338 174.662 174.900 0.168 0.000 1.339 192 G CA -0.030 45.151 45.100 0.135 0.000 0.884 192 G HN 0.482 nan 8.290 nan 0.000 0.559 193 N N 1.126 119.933 118.700 0.179 0.000 2.412 193 N HA 0.252 5.466 4.740 0.790 0.000 0.279 193 N C 1.426 176.989 175.510 0.088 0.000 1.287 193 N CA 0.509 53.683 53.050 0.206 0.000 0.948 193 N CB -0.320 38.166 38.487 -0.001 0.000 1.255 193 N HN 1.054 nan 8.380 nan 0.000 0.485 194 I N 0.229 120.846 120.570 0.077 0.000 3.891 194 I HA 0.210 4.854 4.170 0.790 0.000 0.331 194 I C 0.939 177.073 176.117 0.027 0.000 1.406 194 I CA -0.425 60.875 61.300 0.001 0.000 1.139 194 I CB -0.041 37.943 38.000 -0.028 0.000 1.056 194 I HN 0.161 nan 8.210 nan 0.000 0.399 195 S N 1.851 117.600 115.700 0.081 0.000 2.400 195 S HA -0.204 4.740 4.470 0.790 0.000 0.234 195 S C 1.239 175.912 174.600 0.121 0.000 1.049 195 S CA 2.145 60.417 58.200 0.119 0.000 1.039 195 S CB -0.248 63.048 63.200 0.160 0.000 0.856 195 S HN 0.648 nan 8.310 nan 0.000 0.465 196 D N 0.094 120.548 120.400 0.090 0.000 2.469 196 D HA 0.358 5.472 4.640 0.790 0.000 0.213 196 D C 0.421 176.700 176.300 -0.035 0.000 1.135 196 D CA 0.070 54.136 54.000 0.109 0.000 0.834 196 D CB 0.398 41.371 40.800 0.289 0.000 1.009 196 D HN 0.317 nan 8.370 nan 0.000 0.507 197 A N 1.113 123.861 122.820 -0.119 0.000 2.448 197 A HA 0.098 4.892 4.320 0.790 0.000 0.239 197 A C 0.261 177.822 177.584 -0.038 0.000 1.080 197 A CA 0.215 52.158 52.037 -0.155 0.000 0.779 197 A CB 0.491 19.436 19.000 -0.092 0.000 1.026 197 A HN -0.049 nan 8.150 nan 0.000 0.499 198 D N 2.019 122.395 120.400 -0.040 0.000 2.434 198 D HA 0.306 5.420 4.640 0.790 0.000 0.275 198 D C 0.770 177.147 176.300 0.128 0.000 1.172 198 D CA -0.406 53.614 54.000 0.034 0.000 0.916 198 D CB 0.680 41.486 40.800 0.010 0.000 1.041 198 D HN 0.071 nan 8.370 nan 0.000 0.501 199 V N 2.580 122.605 119.914 0.184 0.000 2.594 199 V HA -0.195 4.399 4.120 0.790 0.000 0.253 199 V C 2.349 178.574 176.094 0.219 0.000 1.069 199 V CA 1.829 64.290 62.300 0.269 0.000 1.082 199 V CB -0.466 31.476 31.823 0.198 0.000 0.680 199 V HN 0.509 nan 8.190 nan 0.000 0.469 200 T N 0.265 114.911 114.554 0.154 0.000 2.701 200 T HA -0.110 4.714 4.350 0.790 0.000 0.263 200 T C 2.089 176.863 174.700 0.123 0.000 1.040 200 T CA 1.662 63.833 62.100 0.118 0.000 1.147 200 T CB -0.327 68.593 68.868 0.086 0.000 0.865 200 T HN 0.577 nan 8.240 nan 0.000 0.426 201 A N 1.212 124.104 122.820 0.120 0.000 1.873 201 A HA -0.101 4.692 4.320 0.790 0.000 0.215 201 A C 2.045 179.727 177.584 0.163 0.000 1.186 201 A CA 1.347 53.445 52.037 0.102 0.000 0.616 201 A CB -1.191 17.843 19.000 0.056 0.000 0.823 201 A HN 0.627 nan 8.150 nan 0.000 0.442 202 W N 1.140 122.434 121.300 -0.009 0.000 2.244 202 W HA -0.226 4.910 4.660 0.794 0.000 0.336 202 W C -1.162 175.346 176.519 -0.018 0.000 1.352 202 W CA 2.868 60.202 57.345 -0.018 0.000 1.343 202 W CB -1.954 27.495 29.460 -0.017 0.000 1.111 202 W HN 0.290 nan 8.180 nan 0.000 0.481 203 P HA -0.116 nan 4.420 nan 0.000 0.221 203 P C 1.392 178.746 177.300 0.090 0.000 1.150 203 P CA 2.362 65.525 63.100 0.104 0.000 0.800 203 P CB -0.196 31.525 31.700 0.035 0.000 0.787 204 K N -1.370 119.083 120.400 0.088 0.000 2.296 204 K HA 0.044 4.838 4.320 0.790 0.000 0.200 204 K C 1.704 178.328 176.600 0.041 0.000 1.048 204 K CA 1.122 57.438 56.287 0.049 0.000 0.966 204 K CB -0.516 32.007 32.500 0.038 0.000 0.754 204 K HN 0.107 nan 8.250 nan 0.000 0.466 205 T N 1.804 116.399 114.554 0.068 0.000 2.896 205 T HA 0.029 4.853 4.350 0.790 0.000 0.263 205 T C 1.757 176.493 174.700 0.060 0.000 1.050 205 T CA 0.727 62.844 62.100 0.028 0.000 1.140 205 T CB 0.011 68.875 68.868 -0.007 0.000 0.877 205 T HN 0.096 nan 8.240 nan 0.000 0.457 206 L N 0.720 122.022 121.223 0.131 0.000 2.291 206 L HA -0.016 4.798 4.340 0.790 0.000 0.214 206 L C 2.274 179.176 176.870 0.054 0.000 1.120 206 L CA 0.764 55.672 54.840 0.112 0.000 0.799 206 L CB -0.441 41.699 42.059 0.134 0.000 0.925 206 L HN 0.121 nan 8.230 nan 0.000 0.446 207 D N 0.668 121.090 120.400 0.038 0.000 2.117 207 D HA -0.139 4.975 4.640 0.790 0.000 0.198 207 D C 2.184 178.478 176.300 -0.009 0.000 0.982 207 D CA 1.163 55.169 54.000 0.009 0.000 0.828 207 D CB 0.123 40.925 40.800 0.003 0.000 0.967 207 D HN 0.188 nan 8.370 nan 0.000 0.464 208 K N 0.084 120.477 120.400 -0.013 0.000 2.097 208 K HA -0.059 4.734 4.320 0.790 0.000 0.206 208 K C 2.119 178.701 176.600 -0.029 0.000 1.049 208 K CA 0.485 56.748 56.287 -0.041 0.000 0.933 208 K CB -0.033 32.439 32.500 -0.047 0.000 0.717 208 K HN -0.022 nan 8.250 nan 0.000 0.442 209 V N 1.809 121.742 119.914 0.032 0.000 2.343 209 V HA -0.257 4.336 4.120 0.790 0.000 0.247 209 V C 2.314 178.482 176.094 0.122 0.000 1.051 209 V CA 1.620 63.995 62.300 0.125 0.000 1.036 209 V CB -0.340 31.530 31.823 0.077 0.000 0.654 209 V HN 0.317 nan 8.190 nan 0.000 0.451 210 K N 0.041 120.465 120.400 0.039 0.000 2.097 210 K HA -0.175 4.619 4.320 0.790 0.000 0.206 210 K C 2.129 178.696 176.600 -0.055 0.000 1.049 210 K CA 1.560 57.853 56.287 0.009 0.000 0.933 210 K CB -0.232 32.269 32.500 0.002 0.000 0.717 210 K HN 0.455 nan 8.250 nan 0.000 0.442 211 A N 1.078 123.840 122.820 -0.097 0.000 1.929 211 A HA -0.095 4.699 4.320 0.790 0.000 0.216 211 A C 1.772 179.168 177.584 -0.314 0.000 1.176 211 A CA 1.278 53.215 52.037 -0.165 0.000 0.628 211 A CB -0.136 18.780 19.000 -0.141 0.000 0.816 211 A HN 0.249 nan 8.150 nan 0.000 0.444 212 K N -1.604 118.500 120.400 -0.495 0.000 2.305 212 K HA 0.097 4.891 4.320 0.790 0.000 0.199 212 K C -0.582 175.141 176.600 -1.462 0.000 1.047 212 K CA 0.546 56.215 56.287 -1.031 0.000 0.976 212 K CB 0.094 31.736 32.500 -1.430 0.000 0.765 212 K HN 0.512 nan 8.250 nan 0.000 0.474 213 F N 0.871 120.538 119.950 -0.472 0.000 2.831 213 F HA 0.235 5.255 4.527 0.822 0.000 0.355 213 F C -1.732 173.850 175.800 -0.363 0.000 1.341 213 F CA -2.111 55.503 58.000 -0.642 0.000 1.201 213 F CB 0.674 39.190 39.000 -0.807 0.000 1.058 213 F HN -0.108 nan 8.300 nan 0.000 0.514 214 P HA -0.176 nan 4.420 nan 0.000 0.219 214 P C 1.127 178.414 177.300 -0.021 0.000 1.146 214 P CA 1.370 64.420 63.100 -0.082 0.000 0.808 214 P CB 0.149 31.790 31.700 -0.098 0.000 0.779 215 S N -1.476 114.218 115.700 -0.010 0.000 2.679 215 S HA 0.430 5.373 4.470 0.790 0.000 0.233 215 S C 0.885 175.630 174.600 0.241 0.000 0.951 215 S CA -0.554 57.709 58.200 0.105 0.000 0.973 215 S CB -0.839 62.445 63.200 0.141 0.000 0.778 215 S HN 0.210 nan 8.310 nan 0.000 0.477 216 A N 1.577 124.539 122.820 0.237 0.000 2.488 216 A HA 0.416 5.210 4.320 0.790 0.000 0.249 216 A C 1.272 178.957 177.584 0.169 0.000 1.083 216 A CA -0.421 51.829 52.037 0.354 0.000 0.768 216 A CB 0.175 19.362 19.000 0.312 0.000 1.017 216 A HN 0.623 nan 8.150 nan 0.000 0.496 217 R N 1.272 121.817 120.500 0.075 0.000 2.090 217 R HA 0.138 4.952 4.340 0.790 0.000 0.219 217 R C -0.699 175.481 176.300 -0.201 0.000 1.100 217 R CA 0.836 56.828 56.100 -0.181 0.000 0.991 217 R CB 0.128 30.181 30.300 -0.412 0.000 0.893 217 R HN 0.789 nan 8.270 nan 0.000 0.443 218 Y N -0.345 120.002 120.300 0.077 0.000 2.421 218 Y HA 0.424 5.447 4.550 0.788 0.000 0.339 218 Y C -1.072 174.893 175.900 0.109 0.000 0.996 218 Y CA -1.412 56.723 58.100 0.057 0.000 1.046 218 Y CB 2.595 41.009 38.460 -0.077 0.000 1.226 218 Y HN -0.316 nan 8.280 nan 0.000 0.445 219 V N 4.717 124.812 119.914 0.302 0.000 2.409 219 V HA 0.393 4.987 4.120 0.790 0.000 0.291 219 V C -0.623 175.602 176.094 0.219 0.000 1.020 219 V CA -0.812 61.619 62.300 0.219 0.000 0.848 219 V CB 1.657 33.578 31.823 0.165 0.000 0.990 219 V HN 0.500 nan 8.190 nan 0.000 0.430 220 V N 8.157 128.201 119.914 0.215 0.000 2.357 220 V HA 0.423 5.017 4.120 0.790 0.000 0.284 220 V C -1.954 174.248 176.094 0.180 0.000 1.018 220 V CA -1.561 60.887 62.300 0.248 0.000 0.841 220 V CB 1.746 33.746 31.823 0.296 0.000 0.991 220 V HN 0.721 nan 8.190 nan 0.000 0.437 221 P HA 0.212 nan 4.420 nan 0.000 0.276 221 P C 0.892 178.183 177.300 -0.014 0.000 1.261 221 P CA -0.165 62.945 63.100 0.017 0.000 0.800 221 P CB 1.473 33.202 31.700 0.047 0.000 1.066 222 G N -0.636 108.090 108.800 -0.123 0.000 2.448 222 G HA2 -0.050 4.384 3.960 0.790 0.000 0.218 222 G HA3 -0.050 4.384 3.960 0.790 0.000 0.218 222 G C 0.473 175.001 174.900 -0.619 0.000 1.135 222 G CA 0.622 45.552 45.100 -0.284 0.000 0.784 222 G HN 0.603 nan 8.290 nan 0.000 0.543 223 H N -1.052 118.010 119.070 -0.013 0.000 2.865 223 H HA 0.510 5.562 4.556 0.827 0.000 0.362 223 H C 0.520 175.845 175.328 -0.005 0.000 1.114 223 H CA -0.075 55.963 56.048 -0.016 0.000 1.208 223 H CB 1.651 31.396 29.762 -0.029 0.000 1.727 223 H HN 0.486 nan 8.280 nan 0.000 0.534 224 G N 2.703 111.544 108.800 0.069 0.000 2.466 224 G HA2 -0.166 4.268 3.960 0.790 0.000 0.316 224 G HA3 -0.166 4.268 3.960 0.790 0.000 0.316 224 G C -1.235 173.647 174.900 -0.031 0.000 1.270 224 G CA -0.816 44.299 45.100 0.024 0.000 0.982 224 G HN 0.537 nan 8.290 nan 0.000 0.506 225 D N 0.110 120.461 120.400 -0.083 0.000 2.312 225 D HA 0.546 5.660 4.640 0.790 0.000 0.248 225 D C 0.512 176.720 176.300 -0.153 0.000 1.086 225 D CA 0.237 54.115 54.000 -0.203 0.000 0.948 225 D CB 0.731 41.351 40.800 -0.300 0.000 1.162 225 D HN 0.607 nan 8.370 nan 0.000 0.446 226 Y N -1.220 119.056 120.300 -0.040 0.000 2.392 226 Y HA 0.678 5.696 4.550 0.780 0.000 0.323 226 Y C 0.593 176.487 175.900 -0.009 0.000 1.291 226 Y CA -0.916 57.166 58.100 -0.029 0.000 1.345 226 Y CB 0.682 39.088 38.460 -0.089 0.000 1.320 226 Y HN 0.477 nan 8.280 nan 0.000 0.518 227 G N -0.689 108.322 108.800 0.352 0.000 2.604 227 G HA2 0.490 4.924 3.960 0.790 0.000 0.242 227 G HA3 0.490 4.924 3.960 0.790 0.000 0.242 227 G C -0.631 174.456 174.900 0.312 0.000 1.208 227 G CA -0.370 44.902 45.100 0.287 0.000 0.912 227 G HN 1.057 nan 8.290 nan 0.000 0.502 228 G N -1.440 107.485 108.800 0.207 0.000 2.736 228 G HA2 0.474 4.908 3.960 0.790 0.000 0.229 228 G HA3 0.474 4.908 3.960 0.790 0.000 0.229 228 G C 1.298 176.279 174.900 0.135 0.000 1.380 228 G CA 1.226 46.431 45.100 0.175 0.000 1.040 228 G HN 1.340 nan 8.290 nan 0.000 0.568 229 T N -1.144 113.474 114.554 0.107 0.000 3.113 229 T HA -0.054 4.770 4.350 0.790 0.000 0.263 229 T C 1.737 176.484 174.700 0.078 0.000 1.143 229 T CA 1.569 63.722 62.100 0.089 0.000 1.090 229 T CB -0.051 68.859 68.868 0.069 0.000 0.922 229 T HN 0.580 nan 8.240 nan 0.000 0.521 230 E N 2.464 122.710 120.200 0.076 0.000 2.204 230 E HA -0.119 4.704 4.350 0.790 0.000 0.194 230 E C 2.019 178.677 176.600 0.096 0.000 0.989 230 E CA 0.729 57.172 56.400 0.072 0.000 0.824 230 E CB -0.832 28.902 29.700 0.055 0.000 0.756 230 E HN 0.582 nan 8.360 nan 0.000 0.477 231 L N 0.082 121.362 121.223 0.096 0.000 2.191 231 L HA -0.121 4.693 4.340 0.790 0.000 0.212 231 L C 2.486 179.433 176.870 0.128 0.000 1.103 231 L CA 0.807 55.718 54.840 0.117 0.000 0.769 231 L CB -0.652 41.467 42.059 0.099 0.000 0.908 231 L HN 0.048 nan 8.230 nan 0.000 0.438 232 I N 0.145 120.772 120.570 0.096 0.000 2.286 232 I HA -0.216 4.428 4.170 0.790 0.000 0.245 232 I C 2.634 178.784 176.117 0.055 0.000 1.104 232 I CA 1.136 62.481 61.300 0.075 0.000 1.397 232 I CB -0.302 37.735 38.000 0.062 0.000 1.072 232 I HN 0.139 nan 8.210 nan 0.000 0.417 233 E N 0.074 120.308 120.200 0.058 0.000 2.106 233 E HA -0.279 4.544 4.350 0.790 0.000 0.192 233 E C 2.184 178.800 176.600 0.026 0.000 0.984 233 E CA 1.415 57.835 56.400 0.033 0.000 0.806 233 E CB -0.207 29.516 29.700 0.039 0.000 0.750 233 E HN 0.571 nan 8.360 nan 0.000 0.458 234 H N -0.749 118.317 119.070 -0.007 0.000 2.321 234 H HA -0.049 4.979 4.556 0.786 0.000 0.300 234 H C 1.815 177.119 175.328 -0.039 0.000 1.087 234 H CA 2.454 58.493 56.048 -0.015 0.000 1.319 234 H CB -0.406 29.354 29.762 -0.003 0.000 1.379 234 H HN 0.145 nan 8.280 nan 0.000 0.501 235 T N 0.380 114.903 114.554 -0.052 0.000 2.833 235 T HA -0.145 4.679 4.350 0.790 0.000 0.269 235 T C 1.910 176.453 174.700 -0.261 0.000 1.054 235 T CA 1.505 63.523 62.100 -0.137 0.000 1.135 235 T CB -0.139 68.729 68.868 0.001 0.000 0.869 235 T HN 0.332 nan 8.240 nan 0.000 0.466 236 K N 0.640 120.932 120.400 -0.181 0.000 2.155 236 K HA -0.076 4.718 4.320 0.790 0.000 0.203 236 K C 2.391 178.867 176.600 -0.205 0.000 1.052 236 K CA 0.976 57.148 56.287 -0.190 0.000 0.948 236 K CB 0.009 32.453 32.500 -0.093 0.000 0.728 236 K HN 0.407 nan 8.250 nan 0.000 0.448 237 Q N 0.530 120.200 119.800 -0.216 0.000 2.020 237 Q HA -0.153 4.661 4.340 0.790 0.000 0.202 237 Q C 2.171 178.034 176.000 -0.228 0.000 0.982 237 Q CA 1.737 57.417 55.803 -0.204 0.000 0.838 237 Q CB -0.131 28.474 28.738 -0.222 0.000 0.899 237 Q HN 0.322 nan 8.270 nan 0.000 0.423 238 I N 0.125 120.502 120.570 -0.321 0.000 2.118 238 I HA -0.323 4.321 4.170 0.790 0.000 0.241 238 I C 2.273 178.259 176.117 -0.218 0.000 1.070 238 I CA 1.145 62.292 61.300 -0.255 0.000 1.327 238 I CB -0.365 37.467 38.000 -0.281 0.000 1.034 238 I HN 0.087 nan 8.210 nan 0.000 0.405 239 V N 0.948 120.646 119.914 -0.359 0.000 2.332 239 V HA -0.342 4.252 4.120 0.790 0.000 0.248 239 V C 1.960 177.965 176.094 -0.148 0.000 1.055 239 V CA 2.436 64.496 62.300 -0.399 0.000 1.038 239 V CB -0.909 30.449 31.823 -0.775 0.000 0.651 239 V HN 0.485 nan 8.190 nan 0.000 0.450 240 N N -0.565 118.053 118.700 -0.137 0.000 2.244 240 N HA -0.201 5.013 4.740 0.790 0.000 0.183 240 N C 1.915 177.398 175.510 -0.045 0.000 1.016 240 N CA 0.864 53.873 53.050 -0.069 0.000 0.866 240 N CB -0.051 38.392 38.487 -0.074 0.000 0.980 240 N HN 0.582 nan 8.380 nan 0.000 0.430 241 Q N -0.099 119.668 119.800 -0.054 0.000 2.435 241 Q HA -0.151 4.663 4.340 0.790 0.000 0.207 241 Q C 1.266 177.238 176.000 -0.047 0.000 0.956 241 Q CA 0.735 56.507 55.803 -0.051 0.000 0.917 241 Q CB 0.089 28.794 28.738 -0.056 0.000 0.997 241 Q HN 0.533 nan 8.270 nan 0.000 0.497 242 Y N 0.130 120.376 120.300 -0.090 0.000 2.347 242 Y HA 0.084 5.112 4.550 0.795 0.000 0.294 242 Y C 1.711 177.586 175.900 -0.042 0.000 1.117 242 Y CA 0.729 58.791 58.100 -0.065 0.000 1.184 242 Y CB 0.160 38.571 38.460 -0.083 0.000 1.047 242 Y HN 0.037 nan 8.280 nan 0.000 0.546 243 I N 0.233 120.831 120.570 0.046 0.000 2.315 243 I HA -0.245 4.399 4.170 0.790 0.000 0.248 243 I C 1.936 178.005 176.117 -0.079 0.000 1.117 243 I CA 1.543 62.856 61.300 0.021 0.000 1.404 243 I CB -0.258 37.779 38.000 0.061 0.000 1.071 243 I HN 0.280 nan 8.210 nan 0.000 0.419 244 E N 0.542 120.692 120.200 -0.084 0.000 2.110 244 E HA -0.196 4.628 4.350 0.790 0.000 0.193 244 E C 2.097 178.624 176.600 -0.122 0.000 0.988 244 E CA 1.639 57.989 56.400 -0.083 0.000 0.804 244 E CB -0.128 29.533 29.700 -0.064 0.000 0.745 244 E HN 0.466 nan 8.360 nan 0.000 0.458 245 S N 0.073 115.658 115.700 -0.192 0.000 2.603 245 S HA -0.060 4.884 4.470 0.790 0.000 0.229 245 S C 1.777 176.236 174.600 -0.236 0.000 0.972 245 S CA 1.157 59.230 58.200 -0.210 0.000 0.935 245 S CB -0.227 62.827 63.200 -0.243 0.000 0.769 245 S HN 0.335 nan 8.310 nan 0.000 0.536 246 T N -2.844 111.565 114.554 -0.241 0.000 2.969 246 T HA 0.319 5.142 4.350 0.790 0.000 0.250 246 T C 0.910 175.557 174.700 -0.087 0.000 1.021 246 T CA -0.025 61.971 62.100 -0.173 0.000 1.003 246 T CB -0.159 68.607 68.868 -0.171 0.000 1.040 246 T HN 0.221 nan 8.240 nan 0.000 0.492 247 S N 0.000 115.652 115.700 -0.080 0.000 2.498 247 S HA 0.000 4.944 4.470 0.790 0.000 0.327 247 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 247 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517