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 2v4e_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVIKPFMRFK VHMEGSVNGH EFEIEGEGEG KPYEGTQTAK LQVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYTKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GTFIYHVKFI GVNFPSDGPV MQKKTLGWEP STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKGGGHYLC EFKSIYMAKK PVKLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTVVEQYE RTEARHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.546 175.510 0.060 0.000 1.280 6 N CA 0.000 53.086 53.050 0.059 0.000 0.885 6 N CB 0.000 38.526 38.487 0.064 0.000 1.341 7 V N -1.944 118.011 119.914 0.069 0.000 3.608 7 V HA 0.514 4.635 4.120 0.001 0.000 0.269 7 V C 0.440 176.539 176.094 0.009 0.000 1.245 7 V CA 0.130 62.455 62.300 0.043 0.000 1.138 7 V CB -0.347 31.508 31.823 0.053 0.000 0.841 7 V HN 0.054 nan 8.190 nan 0.000 0.451 8 I N 2.835 123.436 120.570 0.050 0.000 2.352 8 I HA 0.415 4.586 4.170 0.001 0.000 0.290 8 I C 0.380 176.588 176.117 0.152 0.000 1.036 8 I CA 0.236 61.549 61.300 0.021 0.000 1.336 8 I CB 0.906 38.891 38.000 -0.025 0.000 1.407 8 I HN 0.145 nan 8.210 nan 0.000 0.497 9 K N 7.799 128.256 120.400 0.096 0.000 2.168 9 K HA 0.478 4.799 4.320 0.001 0.000 0.239 9 K C -1.962 174.808 176.600 0.283 0.000 0.999 9 K CA -1.952 54.435 56.287 0.167 0.000 0.900 9 K CB 0.221 32.768 32.500 0.079 0.000 1.111 9 K HN 0.092 nan 8.250 nan 0.000 0.452 10 P HA 0.032 nan 4.420 nan 0.000 0.234 10 P C -0.565 176.957 177.300 0.371 0.000 1.167 10 P CA 0.780 64.084 63.100 0.340 0.000 0.763 10 P CB 0.137 31.955 31.700 0.197 0.000 0.835 11 F N 0.031 120.071 119.950 0.151 0.000 2.605 11 F HA 0.451 4.979 4.527 0.001 0.000 0.320 11 F C -1.327 174.539 175.800 0.109 0.000 1.159 11 F CA -0.841 57.252 58.000 0.155 0.000 0.999 11 F CB 1.267 40.334 39.000 0.112 0.000 1.258 11 F HN -0.383 nan 8.300 nan 0.000 0.464 12 M N 5.430 125.029 119.600 -0.002 0.000 2.550 12 M HA 0.561 5.041 4.480 0.001 0.000 0.292 12 M C -0.981 175.354 176.300 0.058 0.000 1.221 12 M CA -0.846 54.459 55.300 0.008 0.000 0.873 12 M CB 3.050 35.531 32.600 -0.199 0.000 1.727 12 M HN 0.550 nan 8.290 nan 0.000 0.459 13 R N 1.057 121.583 120.500 0.043 0.000 2.674 13 R HA 0.878 5.219 4.340 0.001 0.000 0.266 13 R C -1.161 175.231 176.300 0.153 0.000 1.016 13 R CA -0.548 55.576 56.100 0.040 0.000 1.062 13 R CB 1.545 31.837 30.300 -0.013 0.000 1.142 13 R HN 0.663 nan 8.270 nan 0.000 0.517 14 F N -1.768 118.198 119.950 0.027 0.000 2.613 14 F HA 0.630 5.158 4.527 0.001 0.000 0.314 14 F C -1.129 174.600 175.800 -0.118 0.000 1.075 14 F CA -1.342 56.604 58.000 -0.091 0.000 0.945 14 F CB 1.513 40.339 39.000 -0.291 0.000 1.310 14 F HN 0.135 nan 8.300 nan 0.000 0.467 15 K N 1.750 122.223 120.400 0.123 0.000 2.270 15 K HA 0.716 5.037 4.320 0.001 0.000 0.255 15 K C -1.781 174.939 176.600 0.201 0.000 0.936 15 K CA -1.158 55.194 56.287 0.108 0.000 0.809 15 K CB 2.618 35.145 32.500 0.045 0.000 1.131 15 K HN 0.656 nan 8.250 nan 0.000 0.427 16 V N 3.475 123.557 119.914 0.279 0.000 2.531 16 V HA 0.341 4.461 4.120 0.001 0.000 0.301 16 V C -1.720 174.558 176.094 0.308 0.000 1.034 16 V CA -0.543 61.980 62.300 0.370 0.000 0.865 16 V CB 1.460 33.627 31.823 0.573 0.000 0.995 16 V HN 0.855 nan 8.190 nan 0.000 0.424 17 H N 6.359 125.552 119.070 0.206 0.000 2.589 17 H HA 0.671 5.228 4.556 0.001 0.000 0.335 17 H C -0.647 174.841 175.328 0.267 0.000 1.019 17 H CA -0.457 55.724 56.048 0.221 0.000 1.213 17 H CB 1.571 31.468 29.762 0.225 0.000 1.472 17 H HN 0.778 nan 8.280 nan 0.000 0.508 18 M N 4.284 123.870 119.600 -0.023 0.000 2.465 18 M HA 0.429 4.910 4.480 0.001 0.000 0.316 18 M C -1.433 174.784 176.300 -0.137 0.000 1.121 18 M CA -0.508 54.830 55.300 0.062 0.000 0.934 18 M CB 1.668 34.440 32.600 0.286 0.000 1.692 18 M HN 0.716 nan 8.290 nan 0.000 0.444 19 E N 2.577 122.734 120.200 -0.073 0.000 2.176 19 E HA 0.672 5.023 4.350 0.001 0.000 0.267 19 E C -0.775 175.673 176.600 -0.254 0.000 0.893 19 E CA -0.676 55.634 56.400 -0.150 0.000 0.761 19 E CB 2.277 31.955 29.700 -0.036 0.000 1.133 19 E HN 0.889 nan 8.360 nan 0.000 0.409 20 G N 0.740 109.148 108.800 -0.654 0.000 2.672 20 G HA2 0.555 4.515 3.960 0.001 0.000 0.292 20 G HA3 0.555 4.515 3.960 0.001 0.000 0.292 20 G C -1.280 173.002 174.900 -1.030 0.000 1.375 20 G CA -0.486 44.083 45.100 -0.884 0.000 0.890 20 G HN 0.311 nan 8.290 nan 0.000 0.476 21 S N -1.159 114.392 115.700 -0.249 0.000 2.546 21 S HA 0.654 5.125 4.470 0.001 0.000 0.272 21 S C -1.322 173.476 174.600 0.329 0.000 1.140 21 S CA -0.442 57.809 58.200 0.085 0.000 0.920 21 S CB 1.749 64.967 63.200 0.031 0.000 1.083 21 S HN 0.802 nan 8.310 nan 0.000 0.476 22 V N 5.034 125.137 119.914 0.314 0.000 2.482 22 V HA 0.484 4.605 4.120 0.001 0.000 0.295 22 V C -0.486 175.683 176.094 0.125 0.000 1.026 22 V CA -0.864 61.463 62.300 0.046 0.000 0.856 22 V CB 1.334 32.755 31.823 -0.670 0.000 1.001 22 V HN 1.033 nan 8.190 nan 0.000 0.424 23 N N 4.026 122.817 118.700 0.151 0.000 2.714 23 N HA -0.198 4.542 4.740 0.001 0.000 0.253 23 N C 1.189 176.790 175.510 0.152 0.000 1.024 23 N CA 1.814 54.953 53.050 0.148 0.000 0.726 23 N CB -0.995 37.576 38.487 0.141 0.000 0.908 23 N HN 1.530 nan 8.380 nan 0.000 0.542 24 G N -1.283 107.601 108.800 0.139 0.000 2.212 24 G HA2 -0.390 3.570 3.960 0.001 0.000 0.266 24 G HA3 -0.390 3.570 3.960 0.001 0.000 0.266 24 G C -0.051 174.952 174.900 0.172 0.000 0.978 24 G CA 0.810 45.986 45.100 0.127 0.000 0.632 24 G HN 0.888 nan 8.290 nan 0.000 0.537 25 H N 1.811 120.977 119.070 0.160 0.000 2.705 25 H HA 0.598 5.155 4.556 0.001 0.000 0.291 25 H C 0.502 176.017 175.328 0.313 0.000 1.085 25 H CA -0.334 55.848 56.048 0.223 0.000 1.357 25 H CB 0.380 30.301 29.762 0.265 0.000 1.419 25 H HN 0.453 nan 8.280 nan 0.000 0.462 26 E N 4.440 124.592 120.200 -0.079 0.000 2.349 26 E HA 0.312 4.662 4.350 0.001 0.000 0.262 26 E C -0.853 175.788 176.600 0.068 0.000 1.088 26 E CA -0.552 55.821 56.400 -0.045 0.000 0.899 26 E CB 1.424 31.065 29.700 -0.098 0.000 1.044 26 E HN 0.540 nan 8.360 nan 0.000 0.420 27 F N -1.849 118.126 119.950 0.042 0.000 2.744 27 F HA 0.503 5.031 4.527 0.001 0.000 0.311 27 F C -1.184 174.662 175.800 0.076 0.000 1.144 27 F CA -1.043 57.011 58.000 0.090 0.000 0.938 27 F CB 1.219 40.349 39.000 0.217 0.000 1.292 27 F HN 0.233 nan 8.300 nan 0.000 0.444 28 E N 1.701 122.051 120.200 0.250 0.000 2.317 28 E HA 0.757 5.108 4.350 0.001 0.000 0.270 28 E C -1.553 175.172 176.600 0.209 0.000 0.885 28 E CA -0.919 55.549 56.400 0.113 0.000 0.760 28 E CB 3.378 33.092 29.700 0.024 0.000 1.227 28 E HN 0.629 nan 8.360 nan 0.000 0.434 29 I N 1.684 122.337 120.570 0.139 0.000 2.582 29 I HA 0.329 4.500 4.170 0.001 0.000 0.292 29 I C -0.791 175.368 176.117 0.070 0.000 1.066 29 I CA -0.653 60.761 61.300 0.191 0.000 1.053 29 I CB 2.303 40.528 38.000 0.374 0.000 1.241 29 I HN 0.396 nan 8.210 nan 0.000 0.421 30 E N 2.527 122.773 120.200 0.078 0.000 2.238 30 E HA 0.864 5.214 4.350 0.001 0.000 0.267 30 E C -0.642 175.978 176.600 0.033 0.000 0.887 30 E CA -0.459 55.991 56.400 0.082 0.000 0.769 30 E CB 2.269 32.033 29.700 0.107 0.000 1.187 30 E HN 0.764 nan 8.360 nan 0.000 0.416 31 G N 1.774 110.600 108.800 0.043 0.000 2.495 31 G HA2 0.552 4.512 3.960 0.001 0.000 0.294 31 G HA3 0.552 4.512 3.960 0.001 0.000 0.294 31 G C -1.542 173.361 174.900 0.005 0.000 1.397 31 G CA -0.748 44.349 45.100 -0.005 0.000 0.790 31 G HN 0.530 nan 8.290 nan 0.000 0.486 32 E N -1.489 118.657 120.200 -0.090 0.000 2.429 32 E HA 0.776 5.127 4.350 0.001 0.000 0.276 32 E C -0.293 175.990 176.600 -0.529 0.000 0.953 32 E CA -1.094 55.154 56.400 -0.253 0.000 0.787 32 E CB 2.383 31.974 29.700 -0.182 0.000 1.307 32 E HN 1.279 nan 8.360 nan 0.000 0.458 33 G N 0.102 108.241 108.800 -1.101 0.000 2.649 33 G HA2 0.593 4.554 3.960 0.001 0.000 0.290 33 G HA3 0.593 4.554 3.960 0.001 0.000 0.290 33 G C -1.734 172.593 174.900 -0.955 0.000 1.426 33 G CA -0.665 43.677 45.100 -1.264 0.000 0.794 33 G HN 0.783 nan 8.290 nan 0.000 0.483 34 E N -1.496 118.389 120.200 -0.526 0.000 2.401 34 E HA 0.712 5.063 4.350 0.001 0.000 0.280 34 E C -0.276 176.031 176.600 -0.488 0.000 1.039 34 E CA -0.652 55.541 56.400 -0.346 0.000 0.814 34 E CB 1.738 31.379 29.700 -0.097 0.000 1.275 34 E HN 1.883 nan 8.360 nan 0.000 0.448 35 G N 0.758 109.088 108.800 -0.783 0.000 2.336 35 G HA2 0.259 4.220 3.960 0.001 0.000 0.286 35 G HA3 0.259 4.220 3.960 0.001 0.000 0.286 35 G C -1.709 172.951 174.900 -0.401 0.000 1.269 35 G CA -1.027 43.675 45.100 -0.663 0.000 0.873 35 G HN 0.361 nan 8.290 nan 0.000 0.494 36 K N 1.513 121.928 120.400 0.024 0.000 2.414 36 K HA 0.380 4.700 4.320 0.001 0.000 0.251 36 K C -1.993 174.764 176.600 0.262 0.000 1.037 36 K CA -1.683 54.720 56.287 0.194 0.000 0.980 36 K CB 2.634 35.279 32.500 0.240 0.000 1.280 36 K HN 0.028 nan 8.250 nan 0.000 0.451 37 P HA -0.199 nan 4.420 nan 0.000 0.217 37 P C 0.345 177.524 177.300 -0.202 0.000 1.151 37 P CA 1.464 64.478 63.100 -0.143 0.000 0.849 37 P CB 0.096 31.538 31.700 -0.430 0.000 0.787 38 Y N -1.198 119.156 120.300 0.089 0.000 2.490 38 Y HA 0.068 4.619 4.550 0.001 0.000 0.285 38 Y C 2.095 178.050 175.900 0.091 0.000 1.117 38 Y CA 0.653 58.802 58.100 0.081 0.000 1.262 38 Y CB -0.483 38.017 38.460 0.067 0.000 1.043 38 Y HN 0.016 nan 8.280 nan 0.000 0.553 39 E N -0.456 119.883 120.200 0.233 0.000 2.474 39 E HA 0.136 4.487 4.350 0.001 0.000 0.194 39 E C 1.207 177.881 176.600 0.123 0.000 1.041 39 E CA 0.381 56.882 56.400 0.169 0.000 0.874 39 E CB 0.157 29.959 29.700 0.171 0.000 0.914 39 E HN 0.431 nan 8.360 nan 0.000 0.498 40 G N 2.557 111.426 108.800 0.116 0.000 2.295 40 G HA2 -0.274 3.687 3.960 0.001 0.000 0.287 40 G HA3 -0.274 3.687 3.960 0.001 0.000 0.287 40 G C 0.090 175.006 174.900 0.026 0.000 1.055 40 G CA 0.706 45.852 45.100 0.077 0.000 0.922 40 G HN 0.273 nan 8.290 nan 0.000 0.503 41 T N -2.550 112.014 114.554 0.016 0.000 2.886 41 T HA 0.780 5.130 4.350 0.001 0.000 0.292 41 T C -0.608 173.959 174.700 -0.223 0.000 1.012 41 T CA -0.066 61.962 62.100 -0.121 0.000 0.982 41 T CB 2.527 71.427 68.868 0.054 0.000 1.018 41 T HN 1.300 nan 8.240 nan 0.000 0.451 42 Q N 0.630 120.163 119.800 -0.445 0.000 2.534 42 Q HA 0.737 5.078 4.340 0.001 0.000 0.290 42 Q C -1.317 174.501 176.000 -0.304 0.000 0.991 42 Q CA -1.183 54.385 55.803 -0.393 0.000 0.783 42 Q CB 1.828 30.233 28.738 -0.554 0.000 1.470 42 Q HN 0.797 nan 8.270 nan 0.000 0.406 43 T N -2.136 112.344 114.554 -0.123 0.000 2.888 43 T HA 0.957 5.308 4.350 0.001 0.000 0.288 43 T C -0.786 173.908 174.700 -0.010 0.000 1.063 43 T CA -0.384 61.723 62.100 0.011 0.000 1.010 43 T CB 1.907 70.832 68.868 0.096 0.000 1.214 43 T HN 1.083 nan 8.240 nan 0.000 0.533 44 A N 0.801 123.652 122.820 0.052 0.000 2.547 44 A HA 0.736 5.057 4.320 0.001 0.000 0.297 44 A C -1.042 176.551 177.584 0.015 0.000 1.056 44 A CA -0.960 51.082 52.037 0.007 0.000 0.688 44 A CB 1.641 20.781 19.000 0.233 0.000 1.282 44 A HN 0.954 nan 8.150 nan 0.000 0.400 45 K N 2.085 122.455 120.400 -0.051 0.000 2.235 45 K HA 0.645 4.966 4.320 0.001 0.000 0.266 45 K C -1.464 175.095 176.600 -0.068 0.000 0.980 45 K CA -0.622 55.635 56.287 -0.051 0.000 0.849 45 K CB 0.754 33.216 32.500 -0.062 0.000 1.098 45 K HN 0.523 nan 8.250 nan 0.000 0.445 46 L N 3.544 124.718 121.223 -0.081 0.000 2.362 46 L HA 0.444 4.785 4.340 0.001 0.000 0.271 46 L C -0.589 176.240 176.870 -0.069 0.000 1.002 46 L CA -0.550 54.232 54.840 -0.098 0.000 0.818 46 L CB 1.740 43.738 42.059 -0.101 0.000 1.298 46 L HN 0.735 nan 8.230 nan 0.000 0.420 47 Q N 1.738 121.533 119.800 -0.008 0.000 2.321 47 Q HA 0.454 4.794 4.340 0.001 0.000 0.270 47 Q C -0.903 175.156 176.000 0.098 0.000 1.032 47 Q CA -0.766 55.048 55.803 0.018 0.000 0.784 47 Q CB 3.210 31.955 28.738 0.011 0.000 1.264 47 Q HN 0.307 nan 8.270 nan 0.000 0.448 48 V N 3.024 123.007 119.914 0.115 0.000 2.364 48 V HA -0.009 4.111 4.120 0.001 0.000 0.252 48 V C 1.365 177.533 176.094 0.123 0.000 1.075 48 V CA 0.592 62.993 62.300 0.169 0.000 1.033 48 V CB -0.066 31.858 31.823 0.168 0.000 1.116 48 V HN 0.956 nan 8.190 nan 0.000 0.488 49 T N 1.144 115.774 114.554 0.127 0.000 3.067 49 T HA 0.161 4.512 4.350 0.001 0.000 0.261 49 T C 0.568 175.333 174.700 0.108 0.000 1.110 49 T CA 0.337 62.498 62.100 0.102 0.000 1.113 49 T CB 0.331 69.259 68.868 0.100 0.000 0.917 49 T HN 0.485 nan 8.240 nan 0.000 0.499 50 K N -0.626 119.857 120.400 0.140 0.000 2.557 50 K HA 0.474 4.795 4.320 0.001 0.000 0.257 50 K C 0.247 176.964 176.600 0.195 0.000 0.933 50 K CA -0.114 56.255 56.287 0.137 0.000 0.820 50 K CB 1.693 34.261 32.500 0.112 0.000 1.330 50 K HN 0.114 nan 8.250 nan 0.000 0.432 51 G N 1.283 110.184 108.800 0.168 0.000 2.179 51 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 51 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 51 G C 0.351 175.448 174.900 0.329 0.000 0.977 51 G CA 0.083 45.318 45.100 0.224 0.000 0.641 51 G HN 0.826 nan 8.290 nan 0.000 0.533 52 G N 0.293 109.214 108.800 0.202 0.000 2.562 52 G HA2 0.661 4.622 3.960 0.001 0.000 0.275 52 G HA3 0.661 4.622 3.960 0.001 0.000 0.275 52 G C -1.222 173.733 174.900 0.091 0.000 1.196 52 G CA -0.291 44.883 45.100 0.124 0.000 0.908 52 G HN 0.343 nan 8.290 nan 0.000 0.524 53 P HA 0.177 nan 4.420 nan 0.000 0.271 53 P C -0.141 177.090 177.300 -0.116 0.000 1.216 53 P CA -0.254 62.828 63.100 -0.030 0.000 0.771 53 P CB 1.004 32.681 31.700 -0.038 0.000 0.864 54 L N 5.338 126.418 121.223 -0.238 0.000 2.455 54 L HA 0.091 4.432 4.340 0.001 0.000 0.272 54 L C -1.061 175.471 176.870 -0.563 0.000 1.174 54 L CA -1.269 53.245 54.840 -0.543 0.000 0.869 54 L CB 0.277 41.743 42.059 -0.989 0.000 1.130 54 L HN 0.326 nan 8.230 nan 0.000 0.474 55 P HA 0.072 nan 4.420 nan 0.000 0.256 55 P C -0.707 176.482 177.300 -0.184 0.000 1.384 55 P CA 0.235 63.154 63.100 -0.302 0.000 0.879 55 P CB -0.189 31.348 31.700 -0.271 0.000 1.403 56 F N -2.537 117.257 119.950 -0.261 0.000 2.664 56 F HA 0.809 5.337 4.527 0.001 0.000 0.317 56 F C -0.642 174.986 175.800 -0.285 0.000 1.108 56 F CA -2.423 55.409 58.000 -0.279 0.000 0.957 56 F CB 0.366 39.172 39.000 -0.324 0.000 1.365 56 F HN -0.215 nan 8.300 nan 0.000 0.475 57 A N 2.514 125.308 122.820 -0.043 0.000 2.522 57 A HA 0.013 4.334 4.320 0.001 0.000 0.256 57 A C 0.775 178.335 177.584 -0.041 0.000 1.086 57 A CA -0.127 51.829 52.037 -0.136 0.000 0.763 57 A CB -0.502 18.418 19.000 -0.133 0.000 1.024 57 A HN 1.054 nan 8.150 nan 0.000 0.502 58 W N 3.082 124.170 121.300 -0.353 0.000 2.364 58 W HA -0.170 4.490 4.660 0.001 0.000 0.281 58 W C 0.407 176.959 176.519 0.055 0.000 1.219 58 W CA 1.978 59.220 57.345 -0.172 0.000 1.220 58 W CB -0.111 29.237 29.460 -0.186 0.000 1.127 58 W HN 0.839 nan 8.180 nan 0.000 0.556 59 D N 1.276 121.736 120.400 0.099 0.000 2.190 59 D HA -0.245 4.396 4.640 0.001 0.000 0.200 59 D C 2.020 178.496 176.300 0.293 0.000 0.992 59 D CA 2.308 56.390 54.000 0.135 0.000 0.854 59 D CB -0.570 40.140 40.800 -0.149 0.000 0.936 59 D HN 0.509 nan 8.370 nan 0.000 0.462 60 I N -2.208 118.486 120.570 0.207 0.000 2.676 60 I HA -0.108 4.062 4.170 0.001 0.000 0.259 60 I C 1.999 178.273 176.117 0.262 0.000 1.194 60 I CA 0.857 62.412 61.300 0.425 0.000 1.473 60 I CB -0.247 37.916 38.000 0.272 0.000 1.096 60 I HN -0.111 nan 8.210 nan 0.000 0.443 61 L N 1.152 122.282 121.223 -0.156 0.000 2.375 61 L HA 0.006 4.346 4.340 0.001 0.000 0.215 61 L C 2.871 179.451 176.870 -0.484 0.000 1.108 61 L CA 0.940 55.458 54.840 -0.538 0.000 0.830 61 L CB -0.401 41.118 42.059 -0.901 0.000 0.959 61 L HN 0.445 nan 8.230 nan 0.000 0.457 62 S N 0.773 116.378 115.700 -0.159 0.000 2.399 62 S HA -0.052 4.419 4.470 0.001 0.000 0.231 62 S C -0.754 173.968 174.600 0.202 0.000 1.022 62 S CA 0.748 59.066 58.200 0.196 0.000 0.983 62 S CB -1.420 62.090 63.200 0.516 0.000 0.803 62 S HN 0.222 nan 8.310 nan 0.000 0.480 63 P HA 0.201 nan 4.420 nan 0.000 0.253 63 P C 0.691 178.003 177.300 0.021 0.000 1.260 63 P CA 0.321 63.452 63.100 0.051 0.000 0.800 63 P CB 0.146 31.853 31.700 0.011 0.000 1.162 64 Q N -1.564 118.183 119.800 -0.088 0.000 2.396 64 Q HA 0.162 4.503 4.340 0.001 0.000 0.209 64 Q C 0.594 176.600 176.000 0.011 0.000 0.906 64 Q CA 0.454 56.254 55.803 -0.004 0.000 0.927 64 Q CB -0.251 28.400 28.738 -0.145 0.000 1.069 64 Q HN 0.265 nan 8.270 nan 0.000 0.523 70 K N 0.829 121.219 120.400 -0.016 0.000 2.525 70 K HA 0.155 4.476 4.320 0.001 0.000 0.192 70 K C 1.705 178.255 176.600 -0.083 0.000 1.029 70 K CA 0.344 56.589 56.287 -0.070 0.000 1.029 70 K CB -0.242 32.127 32.500 -0.219 0.000 0.814 70 K HN 0.452 nan 8.250 nan 0.000 0.503 71 V N 0.447 120.337 119.914 -0.039 0.000 2.490 71 V HA -0.201 3.920 4.120 0.001 0.000 0.250 71 V C 0.368 176.310 176.094 -0.255 0.000 1.061 71 V CA 1.311 63.490 62.300 -0.202 0.000 1.064 71 V CB -0.326 31.265 31.823 -0.387 0.000 0.670 71 V HN 0.224 nan 8.190 nan 0.000 0.461 72 Y N 1.750 121.985 120.300 -0.109 0.000 2.735 72 Y HA 0.375 4.926 4.550 0.001 0.000 0.354 72 Y C 0.692 176.549 175.900 -0.071 0.000 1.288 72 Y CA 0.219 58.272 58.100 -0.079 0.000 1.836 72 Y CB -0.214 38.225 38.460 -0.036 0.000 1.920 72 Y HN 0.251 nan 8.280 nan 0.000 0.438 73 T N -1.170 113.412 114.554 0.046 0.000 2.879 73 T HA 0.318 4.668 4.350 0.001 0.000 0.290 73 T C -0.814 173.945 174.700 0.099 0.000 0.993 73 T CA -1.247 60.882 62.100 0.048 0.000 0.975 73 T CB 1.460 70.332 68.868 0.007 0.000 0.981 73 T HN 0.374 nan 8.240 nan 0.000 0.439 74 K N 2.720 123.151 120.400 0.052 0.000 2.412 74 K HA 0.196 4.517 4.320 0.001 0.000 0.281 74 K C -0.941 175.657 176.600 -0.004 0.000 1.027 74 K CA -0.062 56.270 56.287 0.074 0.000 0.989 74 K CB 0.163 32.697 32.500 0.057 0.000 0.935 74 K HN 0.752 nan 8.250 nan 0.000 0.475 75 H N 3.450 122.517 119.070 -0.005 0.000 2.572 75 H HA 0.363 4.919 4.556 0.001 0.000 0.359 75 H C -2.048 173.268 175.328 -0.019 0.000 1.134 75 H CA -1.488 54.533 56.048 -0.046 0.000 1.187 75 H CB 1.475 31.191 29.762 -0.076 0.000 1.597 75 H HN 0.603 nan 8.280 nan 0.000 0.524 76 P HA 0.146 nan 4.420 nan 0.000 0.276 76 P C 0.188 177.523 177.300 0.058 0.000 1.261 76 P CA -0.424 62.697 63.100 0.035 0.000 0.800 76 P CB 1.034 32.734 31.700 -0.001 0.000 1.066 77 A N 1.189 124.045 122.820 0.060 0.000 2.019 77 A HA -0.160 4.160 4.320 0.001 0.000 0.219 77 A C 1.474 179.085 177.584 0.046 0.000 1.164 77 A CA 1.816 53.886 52.037 0.055 0.000 0.644 77 A CB -1.053 17.976 19.000 0.048 0.000 0.805 77 A HN 0.692 nan 8.150 nan 0.000 0.449 78 D N -0.792 119.643 120.400 0.058 0.000 2.339 78 D HA 0.089 4.730 4.640 0.001 0.000 0.217 78 D C 0.282 176.605 176.300 0.038 0.000 1.050 78 D CA -0.014 54.029 54.000 0.071 0.000 0.856 78 D CB -0.249 40.631 40.800 0.134 0.000 0.922 78 D HN 0.432 nan 8.370 nan 0.000 0.518 79 I N 1.724 122.270 120.570 -0.039 0.000 2.330 79 I HA 0.245 4.415 4.170 0.001 0.000 0.286 79 I C -2.329 173.730 176.117 -0.097 0.000 1.025 79 I CA -2.206 58.997 61.300 -0.162 0.000 1.197 79 I CB 1.466 39.223 38.000 -0.406 0.000 1.358 79 I HN -0.397 nan 8.210 nan 0.000 0.467 80 P HA -0.096 nan 4.420 nan 0.000 0.265 80 P C -0.536 176.642 177.300 -0.204 0.000 1.187 80 P CA 0.163 63.204 63.100 -0.098 0.000 0.766 80 P CB 0.496 32.167 31.700 -0.047 0.000 0.820 81 D N 2.279 122.503 120.400 -0.294 0.000 2.540 81 D HA 0.038 4.678 4.640 0.001 0.000 0.251 81 D C 0.782 176.915 176.300 -0.277 0.000 1.159 81 D CA -0.531 53.131 54.000 -0.562 0.000 0.974 81 D CB -0.353 40.054 40.800 -0.656 0.000 0.996 81 D HN 0.307 nan 8.370 nan 0.000 0.512 82 Y N 3.336 123.450 120.300 -0.310 0.000 2.139 82 Y HA -0.284 4.266 4.550 0.001 0.000 0.282 82 Y C 1.764 177.480 175.900 -0.306 0.000 1.179 82 Y CA 1.938 59.891 58.100 -0.244 0.000 1.161 82 Y CB 0.294 38.631 38.460 -0.205 0.000 0.970 82 Y HN 0.203 nan 8.280 nan 0.000 0.511 83 K N -0.145 120.026 120.400 -0.382 0.000 2.062 83 K HA -0.132 4.189 4.320 0.001 0.000 0.205 83 K C 2.113 178.557 176.600 -0.259 0.000 1.051 83 K CA 1.602 57.517 56.287 -0.620 0.000 0.941 83 K CB -0.108 31.934 32.500 -0.763 0.000 0.719 83 K HN 0.278 nan 8.250 nan 0.000 0.440 84 K N 0.811 121.116 120.400 -0.158 0.000 2.097 84 K HA -0.061 4.259 4.320 0.001 0.000 0.205 84 K C 2.023 178.669 176.600 0.077 0.000 1.050 84 K CA 0.967 57.273 56.287 0.031 0.000 0.938 84 K CB -0.081 32.344 32.500 -0.125 0.000 0.718 84 K HN 0.088 nan 8.250 nan 0.000 0.442 85 L N 1.385 122.561 121.223 -0.079 0.000 2.275 85 L HA -0.149 4.192 4.340 0.001 0.000 0.215 85 L C 2.462 179.267 176.870 -0.108 0.000 1.119 85 L CA 1.043 55.840 54.840 -0.071 0.000 0.790 85 L CB -0.604 41.393 42.059 -0.104 0.000 0.919 85 L HN 0.257 nan 8.230 nan 0.000 0.443 86 S N -0.625 114.929 115.700 -0.244 0.000 2.447 86 S HA -0.074 4.396 4.470 0.001 0.000 0.233 86 S C 0.690 175.128 174.600 -0.271 0.000 1.006 86 S CA 0.184 58.179 58.200 -0.343 0.000 0.957 86 S CB -0.563 62.325 63.200 -0.520 0.000 0.773 86 S HN 0.143 nan 8.310 nan 0.000 0.507 87 F N 2.687 122.646 119.950 0.015 0.000 2.380 87 F HA 0.369 4.896 4.527 0.001 0.000 0.325 87 F C -0.897 174.927 175.800 0.041 0.000 1.136 87 F CA -2.175 55.867 58.000 0.070 0.000 1.171 87 F CB 0.545 39.623 39.000 0.130 0.000 1.230 87 F HN -0.074 nan 8.300 nan 0.000 0.554 88 P HA -0.068 nan 4.420 nan 0.000 0.225 88 P C 0.719 178.186 177.300 0.280 0.000 1.156 88 P CA 1.092 64.394 63.100 0.336 0.000 0.787 88 P CB 0.225 32.036 31.700 0.185 0.000 0.802 89 E N 0.462 120.720 120.200 0.096 0.000 2.070 89 E HA 0.060 4.411 4.350 0.001 0.000 0.197 89 E C 1.486 178.035 176.600 -0.084 0.000 1.004 89 E CA 1.661 58.069 56.400 0.015 0.000 0.805 89 E CB -0.951 28.731 29.700 -0.030 0.000 0.744 89 E HN 0.372 nan 8.360 nan 0.000 0.451 90 G N -0.684 107.872 108.800 -0.406 0.000 2.548 90 G HA2 -0.013 3.947 3.960 0.001 0.000 0.208 90 G HA3 -0.013 3.947 3.960 0.001 0.000 0.208 90 G C -0.636 174.029 174.900 -0.391 0.000 1.308 90 G CA -0.480 44.062 45.100 -0.931 0.000 0.924 90 G HN 0.426 nan 8.290 nan 0.000 0.540 91 F N -1.325 118.355 119.950 -0.451 0.000 2.664 91 F HA 0.917 5.445 4.527 0.001 0.000 0.317 91 F C -0.504 175.258 175.800 -0.063 0.000 1.108 91 F CA -1.585 56.284 58.000 -0.218 0.000 0.957 91 F CB 1.243 40.127 39.000 -0.193 0.000 1.365 91 F HN 0.641 nan 8.300 nan 0.000 0.475 92 K N 1.754 122.167 120.400 0.021 0.000 2.208 92 K HA 0.468 4.789 4.320 0.001 0.000 0.247 92 K C -1.524 175.191 176.600 0.192 0.000 0.953 92 K CA -0.701 55.527 56.287 -0.099 0.000 0.837 92 K CB 2.538 34.984 32.500 -0.090 0.000 1.131 92 K HN 0.863 nan 8.250 nan 0.000 0.431 93 W N 1.388 122.658 121.300 -0.050 0.000 2.936 93 W HA 0.545 5.205 4.660 0.001 0.000 0.338 93 W C -1.093 175.353 176.519 -0.121 0.000 1.121 93 W CA -0.653 56.680 57.345 -0.019 0.000 1.209 93 W CB 1.079 30.608 29.460 0.114 0.000 1.420 93 W HN 0.542 nan 8.180 nan 0.000 0.516 94 E N 1.942 122.222 120.200 0.134 0.000 2.369 94 E HA 0.623 4.974 4.350 0.001 0.000 0.270 94 E C -1.394 175.257 176.600 0.084 0.000 0.909 94 E CA -1.223 55.170 56.400 -0.011 0.000 0.775 94 E CB 3.728 33.370 29.700 -0.098 0.000 1.270 94 E HN 0.458 nan 8.360 nan 0.000 0.445 95 R N 0.787 121.294 120.500 0.012 0.000 2.643 95 R HA 0.473 4.814 4.340 0.001 0.000 0.269 95 R C -1.987 174.219 176.300 -0.157 0.000 1.037 95 R CA -0.512 55.559 56.100 -0.048 0.000 0.894 95 R CB 1.754 32.094 30.300 0.067 0.000 1.238 95 R HN 0.318 nan 8.270 nan 0.000 0.459 96 V N 4.534 124.325 119.914 -0.206 0.000 2.459 96 V HA 0.518 4.638 4.120 0.001 0.000 0.295 96 V C -0.152 175.737 176.094 -0.340 0.000 1.029 96 V CA -0.668 61.494 62.300 -0.231 0.000 0.874 96 V CB 1.726 33.445 31.823 -0.172 0.000 0.985 96 V HN 0.742 nan 8.190 nan 0.000 0.438 97 M N 4.631 124.010 119.600 -0.369 0.000 2.181 97 M HA 0.498 4.979 4.480 0.001 0.000 0.323 97 M C -0.706 175.401 176.300 -0.322 0.000 1.004 97 M CA -0.337 54.669 55.300 -0.491 0.000 0.941 97 M CB 1.533 33.784 32.600 -0.581 0.000 1.579 97 M HN 0.513 nan 8.290 nan 0.000 0.427 98 N N 3.506 122.013 118.700 -0.321 0.000 2.511 98 N HA 0.424 5.164 4.740 0.001 0.000 0.249 98 N C -1.457 173.911 175.510 -0.237 0.000 0.971 98 N CA -0.105 52.830 53.050 -0.192 0.000 0.938 98 N CB 1.004 39.421 38.487 -0.118 0.000 1.131 98 N HN 0.419 nan 8.380 nan 0.000 0.505 99 F N 0.819 120.739 119.950 -0.050 0.000 2.375 99 F HA 0.139 4.667 4.527 0.001 0.000 0.333 99 F C 2.121 177.889 175.800 -0.053 0.000 1.104 99 F CA -0.690 57.265 58.000 -0.075 0.000 1.149 99 F CB 1.206 40.214 39.000 0.015 0.000 1.190 99 F HN 0.478 nan 8.300 nan 0.000 0.533 100 E N 0.032 120.296 120.200 0.106 0.000 2.265 100 E HA -0.216 4.135 4.350 0.001 0.000 0.196 100 E C 0.503 177.204 176.600 0.170 0.000 0.996 100 E CA 1.500 57.969 56.400 0.115 0.000 0.832 100 E CB -0.371 29.391 29.700 0.104 0.000 0.756 100 E HN 0.680 nan 8.360 nan 0.000 0.491 101 D N -0.556 120.007 120.400 0.272 0.000 2.358 101 D HA 0.140 4.780 4.640 0.001 0.000 0.224 101 D C 1.242 177.597 176.300 0.092 0.000 1.123 101 D CA 0.346 54.467 54.000 0.203 0.000 0.833 101 D CB 0.569 41.526 40.800 0.261 0.000 0.946 101 D HN 0.348 nan 8.370 nan 0.000 0.505 102 G N -0.525 108.307 108.800 0.052 0.000 2.254 102 G HA2 -0.181 3.779 3.960 0.001 0.000 0.225 102 G HA3 -0.181 3.779 3.960 0.001 0.000 0.225 102 G C 0.772 175.573 174.900 -0.164 0.000 1.003 102 G CA -0.133 44.943 45.100 -0.040 0.000 0.622 102 G HN 0.775 nan 8.290 nan 0.000 0.507 103 G N -0.044 108.576 108.800 -0.300 0.000 2.265 103 G HA2 0.514 4.475 3.960 0.001 0.000 0.240 103 G HA3 0.514 4.475 3.960 0.001 0.000 0.240 103 G C -0.171 174.535 174.900 -0.323 0.000 1.270 103 G CA 0.929 45.478 45.100 -0.917 0.000 0.901 103 G HN 1.243 nan 8.290 nan 0.000 0.507 104 V N 2.605 122.302 119.914 -0.363 0.000 2.760 104 V HA 0.549 4.670 4.120 0.001 0.000 0.309 104 V C -0.346 175.704 176.094 -0.074 0.000 1.077 104 V CA -0.713 61.521 62.300 -0.110 0.000 0.910 104 V CB 2.103 33.850 31.823 -0.127 0.000 1.008 104 V HN 0.638 nan 8.190 nan 0.000 0.424 105 V N 2.642 122.507 119.914 -0.081 0.000 2.709 105 V HA 0.734 4.855 4.120 0.001 0.000 0.308 105 V C -0.011 175.909 176.094 -0.290 0.000 1.062 105 V CA -0.483 61.674 62.300 -0.237 0.000 0.901 105 V CB 2.494 34.132 31.823 -0.308 0.000 1.003 105 V HN 1.041 nan 8.190 nan 0.000 0.425 106 T N 1.153 115.514 114.554 -0.321 0.000 2.888 106 T HA 0.878 5.229 4.350 0.001 0.000 0.284 106 T C -0.804 173.701 174.700 -0.325 0.000 1.017 106 T CA -0.723 61.212 62.100 -0.275 0.000 1.022 106 T CB 1.865 70.619 68.868 -0.190 0.000 1.013 106 T HN 0.416 nan 8.240 nan 0.000 0.465 107 V N 1.448 121.220 119.914 -0.236 0.000 2.789 107 V HA 0.808 4.929 4.120 0.001 0.000 0.311 107 V C 0.007 175.939 176.094 -0.269 0.000 1.073 107 V CA -0.779 61.400 62.300 -0.201 0.000 0.921 107 V CB 2.047 33.836 31.823 -0.056 0.000 1.009 107 V HN 1.194 nan 8.190 nan 0.000 0.426 108 T N 3.165 117.519 114.554 -0.333 0.000 2.912 108 T HA 0.596 4.947 4.350 0.001 0.000 0.299 108 T C -1.463 172.906 174.700 -0.551 0.000 1.052 108 T CA -0.357 61.503 62.100 -0.401 0.000 0.996 108 T CB 1.772 70.496 68.868 -0.240 0.000 1.070 108 T HN 0.739 nan 8.240 nan 0.000 0.465 109 Q N 2.868 122.229 119.800 -0.733 0.000 2.340 109 Q HA 0.307 4.648 4.340 0.001 0.000 0.276 109 Q C -2.192 173.460 176.000 -0.579 0.000 1.048 109 Q CA -0.566 54.736 55.803 -0.836 0.000 0.832 109 Q CB 2.476 30.140 28.738 -1.791 0.000 1.373 109 Q HN 0.836 nan 8.270 nan 0.000 0.409 110 D N 1.394 121.600 120.400 -0.324 0.000 2.502 110 D HA 0.430 5.070 4.640 0.001 0.000 0.249 110 D C -1.315 174.903 176.300 -0.137 0.000 1.092 110 D CA -0.138 53.740 54.000 -0.203 0.000 0.839 110 D CB 1.642 42.417 40.800 -0.042 0.000 1.264 110 D HN 0.342 nan 8.370 nan 0.000 0.511 111 S N 1.627 117.174 115.700 -0.256 0.000 2.530 111 S HA 0.529 5.000 4.470 0.001 0.000 0.322 111 S C -0.318 174.355 174.600 0.121 0.000 1.085 111 S CA -0.638 57.513 58.200 -0.081 0.000 1.096 111 S CB 1.288 64.153 63.200 -0.559 0.000 0.988 111 S HN 0.564 nan 8.310 nan 0.000 0.466 112 S N 2.712 118.622 115.700 0.350 0.000 2.732 112 S HA 0.855 5.325 4.470 0.001 0.000 0.293 112 S C -1.441 173.478 174.600 0.532 0.000 1.159 112 S CA -0.896 57.553 58.200 0.414 0.000 0.847 112 S CB 1.258 64.597 63.200 0.231 0.000 1.169 112 S HN 0.442 nan 8.310 nan 0.000 0.501 113 L N 0.721 122.201 121.223 0.428 0.000 2.409 113 L HA 0.654 4.994 4.340 0.001 0.000 0.272 113 L C -1.142 175.805 176.870 0.129 0.000 0.980 113 L CA -0.136 54.859 54.840 0.258 0.000 0.826 113 L CB 1.676 43.881 42.059 0.244 0.000 1.268 113 L HN 0.937 nan 8.230 nan 0.000 0.407 114 Q N 3.454 123.285 119.800 0.051 0.000 2.294 114 Q HA 0.375 4.716 4.340 0.001 0.000 0.264 114 Q C -1.003 174.992 176.000 -0.008 0.000 0.992 114 Q CA -0.416 55.408 55.803 0.035 0.000 0.747 114 Q CB 1.274 30.042 28.738 0.051 0.000 1.262 114 Q HN 0.697 nan 8.270 nan 0.000 0.452 115 D N 2.907 123.301 120.400 -0.010 0.000 2.708 115 D HA -0.204 4.437 4.640 0.001 0.000 0.236 115 D C 0.558 176.821 176.300 -0.061 0.000 1.146 115 D CA 1.773 55.758 54.000 -0.025 0.000 0.662 115 D CB -0.838 39.953 40.800 -0.015 0.000 1.059 115 D HN 1.107 nan 8.370 nan 0.000 0.428 116 G N -0.287 108.452 108.800 -0.101 0.000 2.168 116 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 116 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 116 G C 0.388 175.127 174.900 -0.267 0.000 0.997 116 G CA 1.277 46.267 45.100 -0.182 0.000 0.708 116 G HN 1.099 nan 8.290 nan 0.000 0.520 117 T N -1.746 112.671 114.554 -0.229 0.000 2.861 117 T HA 0.700 5.050 4.350 0.001 0.000 0.287 117 T C -0.000 174.581 174.700 -0.199 0.000 1.003 117 T CA -0.991 60.961 62.100 -0.248 0.000 0.977 117 T CB 1.422 70.230 68.868 -0.099 0.000 0.996 117 T HN 0.372 nan 8.240 nan 0.000 0.448 118 F N 2.943 122.867 119.950 -0.042 0.000 2.459 118 F HA 0.467 4.994 4.527 0.001 0.000 0.346 118 F C 0.680 176.415 175.800 -0.108 0.000 1.128 118 F CA -1.235 56.719 58.000 -0.076 0.000 1.268 118 F CB 0.491 39.398 39.000 -0.156 0.000 1.161 118 F HN 0.387 nan 8.300 nan 0.000 0.583 119 I N 4.148 124.836 120.570 0.197 0.000 2.382 119 I HA 0.192 4.363 4.170 0.001 0.000 0.286 119 I C -0.925 175.305 176.117 0.189 0.000 1.002 119 I CA -1.059 60.289 61.300 0.080 0.000 1.135 119 I CB 0.679 38.715 38.000 0.060 0.000 1.288 119 I HN 0.333 nan 8.210 nan 0.000 0.448 120 Y N 4.829 125.122 120.300 -0.013 0.000 2.331 120 Y HA 0.431 4.982 4.550 0.001 0.000 0.338 120 Y C 0.125 175.931 175.900 -0.157 0.000 0.992 120 Y CA -1.190 56.887 58.100 -0.038 0.000 1.121 120 Y CB 0.870 39.376 38.460 0.076 0.000 1.184 120 Y HN 0.456 nan 8.280 nan 0.000 0.469 121 H N 1.419 120.612 119.070 0.204 0.000 2.708 121 H HA 0.622 5.179 4.556 0.001 0.000 0.320 121 H C -1.047 174.288 175.328 0.011 0.000 0.991 121 H CA -0.734 55.396 56.048 0.137 0.000 1.243 121 H CB 1.323 31.126 29.762 0.069 0.000 1.446 121 H HN 0.334 nan 8.280 nan 0.000 0.502 122 V N 3.790 123.806 119.914 0.170 0.000 2.495 122 V HA 0.404 4.524 4.120 0.001 0.000 0.298 122 V C -0.205 175.908 176.094 0.032 0.000 1.031 122 V CA -0.939 61.367 62.300 0.010 0.000 0.871 122 V CB 1.749 33.605 31.823 0.054 0.000 0.988 122 V HN 0.680 nan 8.190 nan 0.000 0.432 123 K N 3.700 124.074 120.400 -0.043 0.000 2.316 123 K HA 0.713 5.033 4.320 0.001 0.000 0.251 123 K C -1.601 175.011 176.600 0.022 0.000 0.934 123 K CA -0.552 55.727 56.287 -0.013 0.000 0.802 123 K CB 2.686 35.160 32.500 -0.043 0.000 1.171 123 K HN 0.585 nan 8.250 nan 0.000 0.426 124 F N 3.675 123.543 119.950 -0.138 0.000 2.607 124 F HA 0.491 5.019 4.527 0.001 0.000 0.322 124 F C -1.688 174.051 175.800 -0.101 0.000 1.176 124 F CA -0.666 57.270 58.000 -0.107 0.000 0.977 124 F CB 0.898 39.855 39.000 -0.072 0.000 1.242 124 F HN 0.372 nan 8.300 nan 0.000 0.465 125 I N 5.406 125.823 120.570 -0.254 0.000 2.418 125 I HA 0.598 4.768 4.170 0.001 0.000 0.287 125 I C 0.020 175.969 176.117 -0.280 0.000 1.008 125 I CA -0.685 60.524 61.300 -0.152 0.000 1.104 125 I CB 1.981 39.918 38.000 -0.105 0.000 1.264 125 I HN 0.778 nan 8.210 nan 0.000 0.438 126 G N 5.704 114.463 108.800 -0.068 0.000 2.470 126 G HA2 0.712 4.673 3.960 0.001 0.000 0.320 126 G HA3 0.712 4.673 3.960 0.001 0.000 0.320 126 G C -0.942 174.078 174.900 0.200 0.000 1.245 126 G CA -0.538 44.620 45.100 0.097 0.000 0.935 126 G HN 0.524 nan 8.290 nan 0.000 0.476 127 V N 0.171 120.155 119.914 0.117 0.000 3.159 127 V HA 0.775 4.896 4.120 0.001 0.000 0.308 127 V C 0.365 176.363 176.094 -0.160 0.000 1.190 127 V CA -0.984 61.335 62.300 0.032 0.000 1.037 127 V CB 1.816 33.624 31.823 -0.025 0.000 1.060 127 V HN 0.866 nan 8.190 nan 0.000 0.437 128 N N -0.135 118.515 118.700 -0.083 0.000 2.782 128 N HA -0.191 4.550 4.740 0.001 0.000 0.251 128 N C -0.742 174.622 175.510 -0.244 0.000 1.101 128 N CA 0.998 53.961 53.050 -0.145 0.000 0.764 128 N CB -1.544 36.843 38.487 -0.166 0.000 1.122 128 N HN 0.767 nan 8.380 nan 0.000 0.561 129 F N 1.172 121.107 119.950 -0.025 0.000 2.506 129 F HA 0.303 4.831 4.527 0.001 0.000 0.371 129 F C -1.249 174.532 175.800 -0.033 0.000 1.078 129 F CA -1.472 56.502 58.000 -0.045 0.000 1.195 129 F CB 0.274 39.215 39.000 -0.098 0.000 1.099 129 F HN -0.047 nan 8.300 nan 0.000 0.548 130 P HA -0.002 nan 4.420 nan 0.000 0.265 130 P C 0.585 177.917 177.300 0.053 0.000 1.193 130 P CA 0.106 63.240 63.100 0.058 0.000 0.765 130 P CB 0.821 32.541 31.700 0.033 0.000 0.823 131 S N 1.328 117.050 115.700 0.036 0.000 2.447 131 S HA -0.160 4.311 4.470 0.001 0.000 0.233 131 S C 1.112 175.709 174.600 -0.004 0.000 1.006 131 S CA 1.262 59.474 58.200 0.020 0.000 0.957 131 S CB -0.634 62.577 63.200 0.019 0.000 0.773 131 S HN 0.605 nan 8.310 nan 0.000 0.507 132 D N 0.898 121.292 120.400 -0.009 0.000 2.363 132 D HA 0.203 4.843 4.640 0.001 0.000 0.214 132 D C 0.842 177.112 176.300 -0.050 0.000 1.093 132 D CA -0.002 53.982 54.000 -0.027 0.000 0.837 132 D CB -0.239 40.550 40.800 -0.019 0.000 0.948 132 D HN 0.427 nan 8.370 nan 0.000 0.507 133 G N 1.887 110.653 108.800 -0.056 0.000 2.562 133 G HA2 0.281 4.242 3.960 0.001 0.000 0.275 133 G HA3 0.281 4.242 3.960 0.001 0.000 0.275 133 G C -1.368 173.412 174.900 -0.199 0.000 1.196 133 G CA -1.005 44.026 45.100 -0.116 0.000 0.908 133 G HN -0.144 nan 8.290 nan 0.000 0.524 134 P HA -0.099 nan 4.420 nan 0.000 0.219 134 P C 1.889 178.993 177.300 -0.327 0.000 1.146 134 P CA 0.545 63.413 63.100 -0.387 0.000 0.808 134 P CB 0.175 31.495 31.700 -0.633 0.000 0.779 135 V N 0.216 119.928 119.914 -0.336 0.000 2.255 135 V HA -0.186 3.935 4.120 0.001 0.000 0.243 135 V C 2.589 178.569 176.094 -0.190 0.000 1.038 135 V CA 1.798 63.927 62.300 -0.286 0.000 1.008 135 V CB -1.036 30.506 31.823 -0.467 0.000 0.645 135 V HN 0.026 nan 8.190 nan 0.000 0.449 136 M N -0.660 118.856 119.600 -0.141 0.000 2.492 136 M HA 0.003 4.484 4.480 0.001 0.000 0.262 136 M C 1.787 178.038 176.300 -0.081 0.000 1.090 136 M CA 1.081 56.339 55.300 -0.071 0.000 1.110 136 M CB -0.885 31.698 32.600 -0.028 0.000 1.407 136 M HN 0.326 nan 8.290 nan 0.000 0.470 137 Q N 0.853 120.590 119.800 -0.105 0.000 2.360 137 Q HA 0.118 4.458 4.340 0.001 0.000 0.202 137 Q C 0.008 175.936 176.000 -0.120 0.000 0.915 137 Q CA 0.090 55.833 55.803 -0.100 0.000 0.943 137 Q CB 0.202 28.884 28.738 -0.094 0.000 1.064 137 Q HN 0.475 nan 8.270 nan 0.000 0.511 138 K N 0.795 121.106 120.400 -0.147 0.000 3.150 138 K HA -0.158 4.163 4.320 0.001 0.000 0.267 138 K C 0.221 176.727 176.600 -0.155 0.000 1.028 138 K CA 0.287 56.469 56.287 -0.174 0.000 0.753 138 K CB -0.591 31.793 32.500 -0.193 0.000 1.288 138 K HN 0.004 nan 8.250 nan 0.000 0.473 139 K N -0.030 120.278 120.400 -0.153 0.000 2.358 139 K HA 0.017 4.338 4.320 0.001 0.000 0.197 139 K C 0.791 177.316 176.600 -0.125 0.000 1.025 139 K CA 0.547 56.757 56.287 -0.128 0.000 1.104 139 K CB 0.622 33.047 32.500 -0.125 0.000 0.855 139 K HN 0.548 nan 8.250 nan 0.000 0.531 140 T N -1.163 113.304 114.554 -0.144 0.000 2.910 140 T HA 0.420 4.770 4.350 0.001 0.000 0.293 140 T C 0.670 175.306 174.700 -0.107 0.000 1.015 140 T CA -0.491 61.532 62.100 -0.129 0.000 1.094 140 T CB 0.984 69.759 68.868 -0.155 0.000 0.968 140 T HN 0.033 nan 8.240 nan 0.000 0.521 141 L N 2.436 123.609 121.223 -0.084 0.000 3.168 141 L HA 0.541 4.881 4.340 0.001 0.000 0.277 141 L C 1.010 177.874 176.870 -0.010 0.000 1.308 141 L CA -0.501 54.319 54.840 -0.034 0.000 0.976 141 L CB -0.317 41.728 42.059 -0.023 0.000 1.383 141 L HN 1.284 nan 8.230 nan 0.000 0.572 142 G N -0.879 107.892 108.800 -0.048 0.000 2.663 142 G HA2 -0.199 3.761 3.960 0.001 0.000 0.686 142 G HA3 -0.199 3.761 3.960 0.001 0.000 0.686 142 G C -1.113 173.757 174.900 -0.050 0.000 1.246 142 G CA -1.012 44.092 45.100 0.007 0.000 0.795 142 G HN 0.179 nan 8.290 nan 0.000 0.627 143 W N 1.426 122.820 121.300 0.156 0.000 2.272 143 W HA 0.521 5.182 4.660 0.001 0.000 0.318 143 W C 1.055 177.641 176.519 0.112 0.000 1.255 143 W CA -0.502 56.921 57.345 0.130 0.000 1.200 143 W CB 0.670 30.184 29.460 0.091 0.000 1.170 143 W HN 0.504 nan 8.180 nan 0.000 0.549 144 E N 3.970 124.393 120.200 0.371 0.000 2.438 144 E HA 0.002 4.353 4.350 0.001 0.000 0.261 144 E C -1.780 174.943 176.600 0.204 0.000 1.103 144 E CA -1.110 55.445 56.400 0.257 0.000 0.959 144 E CB -0.354 29.483 29.700 0.227 0.000 0.958 144 E HN 0.088 nan 8.360 nan 0.000 0.447 145 P HA 0.006 nan 4.420 nan 0.000 0.272 145 P C -0.517 176.793 177.300 0.016 0.000 1.230 145 P CA -0.064 63.075 63.100 0.065 0.000 0.788 145 P CB 0.675 32.409 31.700 0.056 0.000 0.949 146 S N -0.528 115.147 115.700 -0.043 0.000 2.627 146 S HA 0.697 5.168 4.470 0.001 0.000 0.283 146 S C -0.874 173.679 174.600 -0.079 0.000 1.127 146 S CA -0.600 57.548 58.200 -0.088 0.000 0.863 146 S CB 1.361 64.434 63.200 -0.211 0.000 1.121 146 S HN 0.323 nan 8.310 nan 0.000 0.479 147 T N 1.420 115.937 114.554 -0.062 0.000 2.881 147 T HA 0.459 4.810 4.350 0.001 0.000 0.291 147 T C -0.976 173.720 174.700 -0.006 0.000 0.990 147 T CA -0.476 61.611 62.100 -0.021 0.000 0.976 147 T CB 1.357 70.225 68.868 -0.001 0.000 0.970 147 T HN 0.741 nan 8.240 nan 0.000 0.438 148 E N 2.264 122.439 120.200 -0.040 0.000 2.266 148 E HA 0.384 4.735 4.350 0.001 0.000 0.277 148 E C -0.264 176.255 176.600 -0.134 0.000 1.018 148 E CA -0.926 55.409 56.400 -0.109 0.000 0.840 148 E CB 0.783 30.378 29.700 -0.175 0.000 1.082 148 E HN 0.256 nan 8.360 nan 0.000 0.395 149 R N 4.972 125.327 120.500 -0.241 0.000 2.310 149 R HA 0.324 4.665 4.340 0.001 0.000 0.324 149 R C -1.648 174.316 176.300 -0.560 0.000 0.955 149 R CA -0.527 55.237 56.100 -0.560 0.000 0.830 149 R CB -0.118 29.999 30.300 -0.305 0.000 1.154 149 R HN 0.459 nan 8.270 nan 0.000 0.458 150 L N 5.497 126.210 121.223 -0.849 0.000 2.319 150 L HA 0.675 5.016 4.340 0.001 0.000 0.267 150 L C -0.830 175.662 176.870 -0.630 0.000 1.011 150 L CA -0.894 53.493 54.840 -0.755 0.000 0.818 150 L CB 1.571 43.038 42.059 -0.986 0.000 1.316 150 L HN 0.643 nan 8.230 nan 0.000 0.432 151 Y N -0.868 119.181 120.300 -0.418 0.000 2.702 151 Y HA 0.695 5.246 4.550 0.001 0.000 0.336 151 Y C -3.172 172.660 175.900 -0.113 0.000 1.203 151 Y CA -2.549 55.427 58.100 -0.206 0.000 1.072 151 Y CB 0.551 38.929 38.460 -0.136 0.000 1.327 151 Y HN 0.293 nan 8.280 nan 0.000 0.456 152 P HA 0.525 nan 4.420 nan 0.000 0.284 152 P C -1.183 176.186 177.300 0.116 0.000 1.253 152 P CA -0.213 62.865 63.100 -0.036 0.000 0.800 152 P CB 1.883 33.583 31.700 -0.001 0.000 0.961 153 R N 2.061 122.574 120.500 0.021 0.000 2.560 153 R HA 0.331 4.671 4.340 0.001 0.000 0.267 153 R C -1.063 175.249 176.300 0.020 0.000 1.150 153 R CA -0.104 56.050 56.100 0.088 0.000 0.997 153 R CB 0.044 30.480 30.300 0.228 0.000 1.250 153 R HN 0.465 nan 8.270 nan 0.000 0.433 154 D N 3.371 123.787 120.400 0.027 0.000 2.746 154 D HA -0.132 4.509 4.640 0.001 0.000 0.236 154 D C 0.751 177.056 176.300 0.008 0.000 1.129 154 D CA 2.735 56.744 54.000 0.015 0.000 0.691 154 D CB -1.098 39.709 40.800 0.013 0.000 1.077 154 D HN 1.287 nan 8.370 nan 0.000 0.432 155 G N -2.224 106.579 108.800 0.006 0.000 2.189 155 G HA2 -0.185 3.776 3.960 0.001 0.000 0.267 155 G HA3 -0.185 3.776 3.960 0.001 0.000 0.267 155 G C 0.637 175.542 174.900 0.008 0.000 0.975 155 G CA 1.450 46.558 45.100 0.013 0.000 0.644 155 G HN 1.599 nan 8.290 nan 0.000 0.537 156 V N -3.175 116.716 119.914 -0.038 0.000 3.145 156 V HA 0.940 5.060 4.120 0.001 0.000 0.311 156 V C -0.140 175.803 176.094 -0.253 0.000 1.238 156 V CA -1.122 61.131 62.300 -0.079 0.000 1.066 156 V CB 1.959 33.791 31.823 0.014 0.000 1.144 156 V HN 0.921 nan 8.190 nan 0.000 0.465 157 L N 1.428 122.459 121.223 -0.320 0.000 2.322 157 L HA 0.727 5.068 4.340 0.001 0.000 0.281 157 L C -0.311 176.444 176.870 -0.193 0.000 1.014 157 L CA -0.101 54.523 54.840 -0.361 0.000 0.815 157 L CB 1.107 42.872 42.059 -0.489 0.000 1.247 157 L HN 0.874 nan 8.230 nan 0.000 0.421 158 K N 3.336 123.461 120.400 -0.459 0.000 2.385 158 K HA 0.916 5.236 4.320 0.001 0.000 0.248 158 K C -0.854 175.375 176.600 -0.618 0.000 0.955 158 K CA -0.986 54.987 56.287 -0.523 0.000 0.816 158 K CB 2.302 34.445 32.500 -0.595 0.000 1.250 158 K HN 0.811 nan 8.250 nan 0.000 0.434 159 G N 1.260 109.868 108.800 -0.321 0.000 2.703 159 G HA2 0.522 4.482 3.960 0.001 0.000 0.294 159 G HA3 0.522 4.482 3.960 0.001 0.000 0.294 159 G C -1.697 173.130 174.900 -0.122 0.000 1.451 159 G CA -0.512 44.458 45.100 -0.217 0.000 0.869 159 G HN 0.425 nan 8.290 nan 0.000 0.516 160 E N -0.692 119.444 120.200 -0.107 0.000 2.393 160 E HA 0.754 5.105 4.350 0.001 0.000 0.273 160 E C -0.731 175.779 176.600 -0.150 0.000 0.918 160 E CA -0.616 55.718 56.400 -0.111 0.000 0.773 160 E CB 2.835 32.471 29.700 -0.106 0.000 1.275 160 E HN 0.571 nan 8.360 nan 0.000 0.451 161 I N 0.304 120.762 120.570 -0.186 0.000 2.752 161 I HA 0.356 4.526 4.170 0.001 0.000 0.295 161 I C -1.057 174.899 176.117 -0.268 0.000 1.219 161 I CA -0.913 60.260 61.300 -0.212 0.000 1.030 161 I CB 2.038 39.865 38.000 -0.288 0.000 1.259 161 I HN 0.453 nan 8.210 nan 0.000 0.423 162 H N 4.461 123.482 119.070 -0.082 0.000 2.641 162 H HA 0.445 5.001 4.556 0.001 0.000 0.295 162 H C -0.730 174.544 175.328 -0.089 0.000 1.070 162 H CA -0.324 55.687 56.048 -0.062 0.000 1.257 162 H CB 1.028 30.769 29.762 -0.035 0.000 1.393 162 H HN 0.360 nan 8.280 nan 0.000 0.464 163 K N 1.629 122.028 120.400 -0.001 0.000 2.280 163 K HA 0.886 5.207 4.320 0.001 0.000 0.234 163 K C -0.941 175.795 176.600 0.227 0.000 1.028 163 K CA -1.189 55.098 56.287 0.000 0.000 0.882 163 K CB 2.015 34.292 32.500 -0.372 0.000 1.194 163 K HN 0.552 nan 8.250 nan 0.000 0.458 164 A N 1.473 124.544 122.820 0.419 0.000 2.513 164 A HA 0.460 4.780 4.320 0.001 0.000 0.296 164 A C -1.557 176.274 177.584 0.411 0.000 1.052 164 A CA -0.696 51.569 52.037 0.381 0.000 0.714 164 A CB 0.686 19.828 19.000 0.235 0.000 1.279 164 A HN 0.547 nan 8.150 nan 0.000 0.397 165 L N 2.249 123.567 121.223 0.158 0.000 2.307 165 L HA 0.424 4.764 4.340 0.001 0.000 0.282 165 L C 0.358 177.264 176.870 0.061 0.000 1.051 165 L CA -0.547 54.234 54.840 -0.098 0.000 0.804 165 L CB 1.648 43.537 42.059 -0.283 0.000 1.197 165 L HN 0.723 nan 8.230 nan 0.000 0.431 166 K N 3.396 123.782 120.400 -0.022 0.000 2.202 166 K HA 0.541 4.862 4.320 0.001 0.000 0.264 166 K C -0.943 175.596 176.600 -0.101 0.000 1.010 166 K CA -0.322 55.888 56.287 -0.128 0.000 0.940 166 K CB 0.908 33.346 32.500 -0.104 0.000 0.983 166 K HN 0.390 nan 8.250 nan 0.000 0.475 167 L N 2.361 123.508 121.223 -0.127 0.000 2.362 167 L HA 0.273 4.613 4.340 0.001 0.000 0.271 167 L C 1.150 177.974 176.870 -0.076 0.000 1.002 167 L CA -0.729 54.062 54.840 -0.082 0.000 0.818 167 L CB 1.787 43.814 42.059 -0.053 0.000 1.298 167 L HN 0.608 nan 8.230 nan 0.000 0.420 168 K N 1.851 122.213 120.400 -0.063 0.000 2.034 168 K HA -0.182 4.138 4.320 0.001 0.000 0.214 168 K C 1.671 178.248 176.600 -0.038 0.000 1.051 168 K CA 2.064 58.323 56.287 -0.048 0.000 0.931 168 K CB -0.234 32.238 32.500 -0.046 0.000 0.715 168 K HN 0.911 nan 8.250 nan 0.000 0.446 169 G N -0.324 108.454 108.800 -0.036 0.000 2.679 169 G HA2 0.231 4.191 3.960 0.001 0.000 0.212 169 G HA3 0.231 4.191 3.960 0.001 0.000 0.212 169 G C 0.391 175.276 174.900 -0.026 0.000 1.137 169 G CA 0.517 45.602 45.100 -0.026 0.000 0.787 169 G HN 0.597 nan 8.290 nan 0.000 0.534 170 G N -2.405 106.369 108.800 -0.044 0.000 2.423 170 G HA2 0.513 4.474 3.960 0.001 0.000 0.684 170 G HA3 0.513 4.474 3.960 0.001 0.000 0.684 170 G C 0.338 175.196 174.900 -0.070 0.000 1.309 170 G CA 0.080 45.146 45.100 -0.056 0.000 0.950 170 G HN 2.096 nan 8.290 nan 0.000 0.587 171 G N -1.045 107.698 108.800 -0.095 0.000 2.725 171 G HA2 0.366 4.327 3.960 0.001 0.000 0.220 171 G HA3 0.366 4.327 3.960 0.001 0.000 0.220 171 G C -0.484 174.277 174.900 -0.231 0.000 1.357 171 G CA 0.761 45.834 45.100 -0.044 0.000 0.866 171 G HN 2.074 nan 8.290 nan 0.000 0.548 172 H N -1.847 117.278 119.070 0.092 0.000 2.865 172 H HA 0.647 5.204 4.556 0.001 0.000 0.372 172 H C -1.068 174.383 175.328 0.204 0.000 1.173 172 H CA -0.381 55.742 56.048 0.124 0.000 1.147 172 H CB 1.939 31.764 29.762 0.105 0.000 1.805 172 H HN 0.775 nan 8.280 nan 0.000 0.553 173 Y N 2.534 122.949 120.300 0.191 0.000 2.326 173 Y HA 0.446 4.997 4.550 0.001 0.000 0.331 173 Y C -1.727 174.327 175.900 0.257 0.000 0.962 173 Y CA -0.991 57.218 58.100 0.182 0.000 1.167 173 Y CB 0.485 39.017 38.460 0.121 0.000 1.148 173 Y HN 0.476 nan 8.280 nan 0.000 0.463 174 L N 6.002 127.197 121.223 -0.047 0.000 2.360 174 L HA 0.693 5.034 4.340 0.001 0.000 0.271 174 L C -0.470 176.324 176.870 -0.126 0.000 1.057 174 L CA -0.956 53.876 54.840 -0.014 0.000 0.803 174 L CB 1.545 43.633 42.059 0.049 0.000 1.207 174 L HN 0.766 nan 8.230 nan 0.000 0.445 175 C N 1.790 121.076 119.300 -0.023 0.000 2.811 175 C HA 0.291 4.752 4.460 0.001 0.000 0.352 175 C C -0.582 174.391 174.990 -0.029 0.000 1.098 175 C CA -0.554 58.358 59.018 -0.178 0.000 1.295 175 C CB 1.647 29.188 27.740 -0.332 0.000 1.758 175 C HN 0.954 nan 8.230 nan 0.000 0.488 176 E N 3.901 124.053 120.200 -0.081 0.000 2.146 176 E HA 0.476 4.827 4.350 0.001 0.000 0.282 176 E C -1.294 175.313 176.600 0.012 0.000 0.989 176 E CA -0.360 56.009 56.400 -0.052 0.000 0.799 176 E CB 0.633 30.272 29.700 -0.102 0.000 1.088 176 E HN 0.548 nan 8.360 nan 0.000 0.397 177 F N 3.424 123.201 119.950 -0.288 0.000 2.394 177 F HA 0.339 4.866 4.527 0.001 0.000 0.340 177 F C 0.355 176.014 175.800 -0.235 0.000 1.105 177 F CA -0.563 57.277 58.000 -0.266 0.000 1.124 177 F CB 1.167 39.997 39.000 -0.283 0.000 1.145 177 F HN 0.224 nan 8.300 nan 0.000 0.505 178 K N 2.584 122.921 120.400 -0.105 0.000 2.463 178 K HA 0.573 4.894 4.320 0.001 0.000 0.255 178 K C -0.958 175.549 176.600 -0.155 0.000 0.942 178 K CA -0.607 55.611 56.287 -0.115 0.000 0.814 178 K CB 2.012 34.444 32.500 -0.115 0.000 1.122 178 K HN 0.489 nan 8.250 nan 0.000 0.425 179 S N 2.334 117.916 115.700 -0.195 0.000 2.568 179 S HA 0.615 5.085 4.470 0.001 0.000 0.302 179 S C -0.520 173.813 174.600 -0.445 0.000 1.082 179 S CA -0.800 57.192 58.200 -0.346 0.000 1.009 179 S CB 0.995 63.892 63.200 -0.505 0.000 1.069 179 S HN 0.378 nan 8.310 nan 0.000 0.500 180 I N 1.994 122.287 120.570 -0.461 0.000 2.466 180 I HA 0.402 4.572 4.170 0.001 0.000 0.289 180 I C -1.556 174.343 176.117 -0.363 0.000 1.026 180 I CA -0.466 60.623 61.300 -0.353 0.000 1.078 180 I CB 1.133 39.044 38.000 -0.148 0.000 1.249 180 I HN 0.506 nan 8.210 nan 0.000 0.429 181 Y N 6.053 126.404 120.300 0.086 0.000 2.328 181 Y HA 0.694 5.244 4.550 0.001 0.000 0.333 181 Y C -0.288 175.787 175.900 0.291 0.000 0.958 181 Y CA -0.851 57.389 58.100 0.234 0.000 1.167 181 Y CB 1.526 40.052 38.460 0.109 0.000 1.151 181 Y HN 0.388 nan 8.280 nan 0.000 0.470 182 M N 3.529 123.397 119.600 0.446 0.000 2.018 182 M HA 0.582 5.063 4.480 0.001 0.000 0.311 182 M C -0.247 176.194 176.300 0.236 0.000 0.928 182 M CA -0.681 54.802 55.300 0.304 0.000 0.911 182 M CB 1.422 34.116 32.600 0.157 0.000 1.447 182 M HN 0.733 nan 8.290 nan 0.000 0.407 183 A N 2.588 125.487 122.820 0.132 0.000 2.462 183 A HA 0.222 4.542 4.320 0.001 0.000 0.243 183 A C 0.645 178.207 177.584 -0.036 0.000 1.076 183 A CA -0.103 51.864 52.037 -0.116 0.000 0.773 183 A CB 0.313 19.031 19.000 -0.469 0.000 1.010 183 A HN 0.903 nan 8.150 nan 0.000 0.493 184 K N 0.815 121.174 120.400 -0.068 0.000 2.551 184 K HA 0.011 4.331 4.320 0.001 0.000 0.192 184 K C 0.451 177.023 176.600 -0.046 0.000 1.027 184 K CA 0.776 57.034 56.287 -0.048 0.000 1.059 184 K CB -0.186 32.279 32.500 -0.059 0.000 0.831 184 K HN 0.729 nan 8.250 nan 0.000 0.508 185 K N -0.405 119.959 120.400 -0.061 0.000 2.615 185 K HA 0.275 4.596 4.320 0.001 0.000 0.291 185 K C -3.371 173.206 176.600 -0.038 0.000 1.017 185 K CA -1.746 54.517 56.287 -0.040 0.000 0.882 185 K CB 0.868 33.343 32.500 -0.042 0.000 1.522 185 K HN -0.358 nan 8.250 nan 0.000 0.412 186 P HA 0.039 nan 4.420 nan 0.000 0.262 186 P C -0.670 176.625 177.300 -0.008 0.000 1.199 186 P CA -0.239 62.867 63.100 0.010 0.000 0.763 186 P CB 0.563 32.272 31.700 0.014 0.000 0.790 187 V N 0.695 120.617 119.914 0.013 0.000 3.007 187 V HA 0.494 4.615 4.120 0.001 0.000 0.311 187 V C -0.280 175.879 176.094 0.109 0.000 1.120 187 V CA -1.423 60.878 62.300 0.003 0.000 0.980 187 V CB 2.260 33.997 31.823 -0.143 0.000 1.033 187 V HN 0.272 nan 8.190 nan 0.000 0.429 188 K N 2.269 122.717 120.400 0.080 0.000 2.448 188 K HA 0.357 4.678 4.320 0.001 0.000 0.278 188 K C -0.797 175.888 176.600 0.143 0.000 1.009 188 K CA -0.197 56.142 56.287 0.086 0.000 0.995 188 K CB 0.318 32.845 32.500 0.044 0.000 0.917 188 K HN 0.724 nan 8.250 nan 0.000 0.481 189 L N 6.943 128.215 121.223 0.083 0.000 2.334 189 L HA 0.396 4.736 4.340 0.001 0.000 0.277 189 L C -1.596 175.273 176.870 -0.002 0.000 1.075 189 L CA -1.942 52.899 54.840 0.001 0.000 0.804 189 L CB 1.169 43.197 42.059 -0.052 0.000 1.174 189 L HN 0.703 nan 8.230 nan 0.000 0.438 190 P HA 0.294 nan 4.420 nan 0.000 0.293 190 P C -0.251 177.094 177.300 0.075 0.000 1.304 190 P CA -0.351 62.746 63.100 -0.004 0.000 0.767 190 P CB 1.019 32.678 31.700 -0.068 0.000 1.247 191 G N -1.391 107.489 108.800 0.134 0.000 2.773 191 G HA2 0.248 4.208 3.960 0.001 0.000 0.186 191 G HA3 0.248 4.208 3.960 0.001 0.000 0.186 191 G C -1.235 173.877 174.900 0.354 0.000 1.411 191 G CA -0.478 44.753 45.100 0.219 0.000 1.054 191 G HN 0.502 nan 8.290 nan 0.000 0.579 192 Y N 1.014 121.443 120.300 0.216 0.000 2.336 192 Y HA 0.515 5.066 4.550 0.001 0.000 0.335 192 Y C -0.213 175.823 175.900 0.227 0.000 1.046 192 Y CA -0.318 57.876 58.100 0.156 0.000 1.198 192 Y CB 0.408 38.921 38.460 0.089 0.000 1.182 192 Y HN 0.572 nan 8.280 nan 0.000 0.502 193 Y N 2.532 122.665 120.300 -0.277 0.000 2.914 193 Y HA 0.625 5.175 4.550 0.001 0.000 0.327 193 Y C -2.455 173.095 175.900 -0.583 0.000 1.440 193 Y CA -2.262 55.714 58.100 -0.207 0.000 1.086 193 Y CB 0.854 39.254 38.460 -0.100 0.000 1.544 193 Y HN 0.380 nan 8.280 nan 0.000 0.442 194 Y N 0.011 120.262 120.300 -0.081 0.000 2.536 194 Y HA 0.724 5.274 4.550 0.001 0.000 0.347 194 Y C -0.945 174.879 175.900 -0.126 0.000 1.000 194 Y CA -1.339 56.657 58.100 -0.174 0.000 1.051 194 Y CB 2.557 40.985 38.460 -0.053 0.000 1.259 194 Y HN 0.526 nan 8.280 nan 0.000 0.468 195 V N 2.809 122.694 119.914 -0.049 0.000 2.531 195 V HA 0.332 4.453 4.120 0.001 0.000 0.301 195 V C -0.986 175.079 176.094 -0.049 0.000 1.034 195 V CA -0.942 61.319 62.300 -0.065 0.000 0.865 195 V CB 1.651 33.392 31.823 -0.138 0.000 0.995 195 V HN 0.675 nan 8.190 nan 0.000 0.424 196 D N 2.565 122.940 120.400 -0.042 0.000 2.175 196 D HA 0.704 5.344 4.640 0.001 0.000 0.248 196 D C -0.353 175.914 176.300 -0.054 0.000 1.047 196 D CA 0.050 54.024 54.000 -0.044 0.000 0.883 196 D CB 1.968 42.749 40.800 -0.032 0.000 1.180 196 D HN 0.552 nan 8.370 nan 0.000 0.438 197 S N 0.991 116.656 115.700 -0.058 0.000 2.546 197 S HA 0.488 4.958 4.470 0.001 0.000 0.274 197 S C -0.649 173.941 174.600 -0.017 0.000 1.121 197 S CA -0.958 57.210 58.200 -0.053 0.000 0.887 197 S CB 2.422 65.558 63.200 -0.106 0.000 1.094 197 S HN 0.351 nan 8.310 nan 0.000 0.474 198 K N 2.434 122.852 120.400 0.031 0.000 2.604 198 K HA 0.523 4.844 4.320 0.001 0.000 0.247 198 K C -1.660 175.019 176.600 0.132 0.000 0.956 198 K CA -0.488 55.852 56.287 0.087 0.000 0.896 198 K CB 0.872 33.440 32.500 0.114 0.000 1.131 198 K HN 0.655 nan 8.250 nan 0.000 0.440 199 L N 4.228 125.535 121.223 0.139 0.000 2.289 199 L HA 0.461 4.802 4.340 0.001 0.000 0.285 199 L C -1.109 175.931 176.870 0.284 0.000 1.049 199 L CA -0.244 54.715 54.840 0.199 0.000 0.804 199 L CB 0.896 43.055 42.059 0.166 0.000 1.195 199 L HN 0.707 nan 8.230 nan 0.000 0.428 200 D N 5.547 126.134 120.400 0.311 0.000 2.457 200 D HA 0.365 5.005 4.640 0.001 0.000 0.240 200 D C -0.572 175.910 176.300 0.303 0.000 1.041 200 D CA -0.369 53.805 54.000 0.290 0.000 0.861 200 D CB 2.766 43.710 40.800 0.241 0.000 1.394 200 D HN 0.246 nan 8.370 nan 0.000 0.473 201 I N 2.293 123.032 120.570 0.282 0.000 2.291 201 I HA 0.027 4.197 4.170 0.001 0.000 0.292 201 I C 1.933 178.159 176.117 0.181 0.000 1.064 201 I CA -0.066 61.392 61.300 0.263 0.000 1.269 201 I CB 0.237 38.416 38.000 0.298 0.000 1.418 201 I HN 0.420 nan 8.210 nan 0.000 0.485 202 T N 1.597 116.236 114.554 0.142 0.000 2.942 202 T HA 0.042 4.393 4.350 0.001 0.000 0.265 202 T C 0.769 175.472 174.700 0.004 0.000 1.062 202 T CA 0.602 62.744 62.100 0.071 0.000 1.139 202 T CB 0.123 69.033 68.868 0.069 0.000 0.883 202 T HN 0.610 nan 8.240 nan 0.000 0.468 203 S N 0.420 116.107 115.700 -0.021 0.000 2.587 203 S HA 0.620 5.091 4.470 0.001 0.000 0.269 203 S C -1.473 173.021 174.600 -0.178 0.000 1.154 203 S CA -0.976 57.134 58.200 -0.150 0.000 0.824 203 S CB 1.864 64.967 63.200 -0.162 0.000 1.118 203 S HN 1.013 nan 8.310 nan 0.000 0.462 204 H N -1.103 117.790 119.070 -0.296 0.000 3.068 204 H HA 0.676 5.233 4.556 0.001 0.000 0.342 204 H C -0.835 174.237 175.328 -0.427 0.000 1.284 204 H CA -0.837 54.928 56.048 -0.471 0.000 1.181 204 H CB -0.019 29.228 29.762 -0.859 0.000 1.898 204 H HN 0.745 nan 8.280 nan 0.000 0.540 205 N N 0.362 118.911 118.700 -0.251 0.000 2.347 205 N HA 0.042 4.782 4.740 0.001 0.000 0.253 205 N C 0.981 176.430 175.510 -0.102 0.000 1.274 205 N CA -0.191 52.750 53.050 -0.182 0.000 0.941 205 N CB 0.602 39.005 38.487 -0.141 0.000 1.200 205 N HN 0.900 nan 8.380 nan 0.000 0.514 206 E N -0.691 119.468 120.200 -0.069 0.000 2.065 206 E HA -0.261 4.090 4.350 0.001 0.000 0.201 206 E C 0.350 176.967 176.600 0.029 0.000 1.016 206 E CA 2.209 58.603 56.400 -0.010 0.000 0.818 206 E CB -0.333 29.357 29.700 -0.015 0.000 0.749 206 E HN 0.810 nan 8.360 nan 0.000 0.453 207 D N -2.070 118.337 120.400 0.012 0.000 2.368 207 D HA -0.072 4.568 4.640 0.001 0.000 0.218 207 D C -0.345 176.025 176.300 0.117 0.000 1.112 207 D CA -0.421 53.617 54.000 0.064 0.000 0.834 207 D CB -0.513 40.294 40.800 0.011 0.000 0.953 207 D HN 0.335 nan 8.370 nan 0.000 0.505 208 Y N -0.197 120.012 120.300 -0.152 0.000 4.272 208 Y HA -0.293 4.258 4.550 0.001 0.000 0.232 208 Y C 1.546 177.294 175.900 -0.254 0.000 1.149 208 Y CA 0.933 58.867 58.100 -0.276 0.000 1.961 208 Y CB -2.620 35.660 38.460 -0.299 0.000 1.611 208 Y HN 0.310 nan 8.280 nan 0.000 0.682 209 T N -4.350 110.157 114.554 -0.079 0.000 3.081 209 T HA 0.401 4.752 4.350 0.001 0.000 0.255 209 T C 0.420 175.055 174.700 -0.109 0.000 1.113 209 T CA 0.660 62.727 62.100 -0.054 0.000 1.082 209 T CB 0.482 69.342 68.868 -0.014 0.000 0.939 209 T HN 0.036 nan 8.240 nan 0.000 0.506 210 V N 1.556 121.357 119.914 -0.189 0.000 2.525 210 V HA 0.639 4.759 4.120 0.001 0.000 0.299 210 V C -0.977 174.926 176.094 -0.318 0.000 1.034 210 V CA -0.870 61.306 62.300 -0.207 0.000 0.863 210 V CB 2.075 33.816 31.823 -0.136 0.000 0.999 210 V HN 0.192 nan 8.190 nan 0.000 0.423 211 V N 4.209 123.899 119.914 -0.374 0.000 2.686 211 V HA 0.530 4.651 4.120 0.001 0.000 0.306 211 V C -0.566 175.413 176.094 -0.192 0.000 1.065 211 V CA -0.696 61.340 62.300 -0.440 0.000 0.894 211 V CB 2.276 33.464 31.823 -1.059 0.000 1.004 211 V HN 0.919 nan 8.190 nan 0.000 0.424 212 E N 3.374 123.520 120.200 -0.090 0.000 2.212 212 E HA 0.683 5.034 4.350 0.001 0.000 0.268 212 E C -1.220 175.447 176.600 0.112 0.000 0.902 212 E CA -0.771 55.637 56.400 0.013 0.000 0.779 212 E CB 2.692 32.390 29.700 -0.003 0.000 1.172 212 E HN 0.646 nan 8.360 nan 0.000 0.409 213 Q N 1.272 121.181 119.800 0.183 0.000 2.451 213 Q HA 0.475 4.816 4.340 0.001 0.000 0.281 213 Q C -1.609 174.555 176.000 0.273 0.000 1.099 213 Q CA -0.992 54.972 55.803 0.269 0.000 0.806 213 Q CB 2.787 31.741 28.738 0.360 0.000 1.419 213 Q HN 0.554 nan 8.270 nan 0.000 0.427 214 Y N 0.239 120.629 120.300 0.150 0.000 2.421 214 Y HA 0.376 4.927 4.550 0.001 0.000 0.339 214 Y C -1.419 174.551 175.900 0.117 0.000 0.996 214 Y CA -0.443 57.724 58.100 0.112 0.000 1.046 214 Y CB 1.836 40.348 38.460 0.086 0.000 1.226 214 Y HN 0.627 nan 8.280 nan 0.000 0.445 215 E N 6.353 126.308 120.200 -0.408 0.000 2.234 215 E HA 0.356 4.707 4.350 0.001 0.000 0.266 215 E C -1.452 174.886 176.600 -0.435 0.000 0.877 215 E CA -1.071 55.187 56.400 -0.237 0.000 0.758 215 E CB 1.539 31.179 29.700 -0.099 0.000 1.170 215 E HN 0.785 nan 8.360 nan 0.000 0.415 216 R N 2.140 122.575 120.500 -0.108 0.000 2.474 216 R HA 0.433 4.774 4.340 0.001 0.000 0.295 216 R C -1.250 175.041 176.300 -0.016 0.000 0.980 216 R CA -0.108 55.981 56.100 -0.018 0.000 0.934 216 R CB 1.641 32.035 30.300 0.157 0.000 1.101 216 R HN 0.492 nan 8.270 nan 0.000 0.469 217 T N 2.344 116.886 114.554 -0.019 0.000 3.395 217 T HA 0.293 4.644 4.350 0.001 0.000 0.330 217 T C -1.718 172.965 174.700 -0.028 0.000 1.076 217 T CA -0.703 61.378 62.100 -0.032 0.000 1.070 217 T CB 1.121 69.957 68.868 -0.053 0.000 1.119 217 T HN 0.733 nan 8.240 nan 0.000 0.462 218 E N 2.297 122.468 120.200 -0.047 0.000 2.308 218 E HA 0.651 5.001 4.350 0.001 0.000 0.275 218 E C -0.697 175.831 176.600 -0.119 0.000 0.890 218 E CA -1.174 55.186 56.400 -0.068 0.000 0.754 218 E CB 2.264 31.946 29.700 -0.031 0.000 1.207 218 E HN 0.861 nan 8.360 nan 0.000 0.426 219 A N 3.160 125.831 122.820 -0.247 0.000 2.316 219 A HA 0.770 5.090 4.320 0.001 0.000 0.284 219 A C -0.112 177.368 177.584 -0.174 0.000 1.115 219 A CA -0.312 51.562 52.037 -0.271 0.000 0.812 219 A CB 0.453 18.997 19.000 -0.759 0.000 1.064 219 A HN 0.760 nan 8.150 nan 0.000 0.489 220 R N 0.956 121.422 120.500 -0.056 0.000 2.728 220 R HA 0.455 4.796 4.340 0.001 0.000 0.274 220 R C -1.260 175.053 176.300 0.022 0.000 1.030 220 R CA -0.975 55.093 56.100 -0.053 0.000 0.876 220 R CB 0.589 30.892 30.300 0.004 0.000 1.259 220 R HN 0.703 nan 8.270 nan 0.000 0.468 221 H N 0.258 119.424 119.070 0.161 0.000 2.603 221 H HA 0.096 4.653 4.556 0.001 0.000 0.370 221 H C -0.316 175.154 175.328 0.235 0.000 1.225 221 H CA -0.040 56.156 56.048 0.247 0.000 1.410 221 H CB 0.676 30.544 29.762 0.178 0.000 1.495 221 H HN 0.595 nan 8.280 nan 0.000 0.602 222 H N 0.929 120.229 119.070 0.383 0.000 3.001 222 H HA -0.044 4.512 4.556 0.001 0.000 0.334 222 H C 1.112 176.464 175.328 0.039 0.000 1.034 222 H CA -0.005 56.099 56.048 0.094 0.000 1.420 222 H CB 0.422 30.267 29.762 0.139 0.000 1.405 222 H HN 0.438 nan 8.280 nan 0.000 0.593 223 L N 4.293 125.113 121.223 -0.671 0.000 2.349 223 L HA -0.178 4.163 4.340 0.001 0.000 0.220 223 L C 1.404 178.301 176.870 0.045 0.000 1.130 223 L CA 1.037 55.678 54.840 -0.332 0.000 0.791 223 L CB -0.353 41.441 42.059 -0.441 0.000 0.918 223 L HN 0.712 nan 8.230 nan 0.000 0.444 224 F N -0.698 119.297 119.950 0.075 0.000 2.727 224 F HA 0.164 4.692 4.527 0.001 0.000 0.302 224 F C 1.126 177.031 175.800 0.176 0.000 1.097 224 F CA -0.818 57.296 58.000 0.190 0.000 1.330 224 F CB 0.368 39.541 39.000 0.288 0.000 1.084 224 F HN -0.012 nan 8.300 nan 0.000 0.578 225 L N 0.000 121.440 121.223 0.362 0.000 2.949 225 L HA 0.000 4.341 4.340 0.001 0.000 0.249 225 L CA 0.000 54.959 54.840 0.197 0.000 0.813 225 L CB 0.000 42.162 42.059 0.172 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502