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 2pox_1_A DATA FIRST_RESID -2 DATA SEQUENCE KDPMSVIKPD MKIKLRMEGA VNGHPFAIEG VGLGKPFEGK QSMDLKVKEG DATA SEQUENCE GPLPFAYDIL TTVFXXXNRV FAKYPENIVD YFKQSFPEGY SWERSMNYED DATA SEQUENCE GGICNATNDI TLDGDCYIYE IRFDGVNFPA NGPVMQKRTV KWEPSTEKLY DATA SEQUENCE VRDGVLKGDV NMALSLEGGG HYRCDFKTTY KAKKVVQLPD YHFVDHHIEI DATA SEQUENCE KSHDKDYSNV NLHEHAEAHS E 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 -2 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.615 176.600 0.025 0.000 0.988 -2 K CA 0.000 56.299 56.287 0.020 0.000 0.838 -2 K CB 0.000 32.517 32.500 0.027 0.000 1.064 -1 D N 4.741 125.156 120.400 0.024 0.000 2.581 -1 D HA -0.020 4.618 4.640 -0.002 0.000 0.238 -1 D C -1.602 174.728 176.300 0.050 0.000 1.145 -1 D CA -1.244 52.773 54.000 0.029 0.000 0.866 -1 D CB 1.274 42.089 40.800 0.025 0.000 1.151 -1 D HN 0.218 nan 8.370 nan 0.000 0.500 0 P HA -0.109 nan 4.420 nan 0.000 0.219 0 P C 1.471 178.839 177.300 0.114 0.000 1.146 0 P CA 0.882 64.042 63.100 0.099 0.000 0.808 0 P CB 0.159 31.911 31.700 0.086 0.000 0.779 1 M N -0.800 118.858 119.600 0.097 0.000 2.476 1 M HA -0.014 4.465 4.480 -0.002 0.000 0.262 1 M C 1.762 178.121 176.300 0.098 0.000 1.079 1 M CA 1.427 56.799 55.300 0.121 0.000 1.104 1 M CB -1.525 31.124 32.600 0.082 0.000 1.409 1 M HN 0.033 nan 8.290 nan 0.000 0.467 2 S N -0.036 115.705 115.700 0.069 0.000 2.527 2 S HA 0.041 4.510 4.470 -0.002 0.000 0.222 2 S C 1.194 175.823 174.600 0.049 0.000 0.985 2 S CA 0.351 58.582 58.200 0.051 0.000 0.921 2 S CB -0.623 62.599 63.200 0.036 0.000 0.772 2 S HN 0.352 nan 8.310 nan 0.000 0.529 3 V N -1.347 118.603 119.914 0.059 0.000 3.043 3 V HA 0.629 4.748 4.120 -0.002 0.000 0.357 3 V C -0.128 175.963 176.094 -0.005 0.000 1.372 3 V CA -0.668 61.652 62.300 0.034 0.000 1.214 3 V CB -0.715 31.145 31.823 0.061 0.000 1.224 3 V HN 0.512 nan 8.190 nan 0.000 0.507 4 I N 0.271 120.863 120.570 0.037 0.000 2.827 4 I HA 0.622 4.791 4.170 -0.002 0.000 0.298 4 I C -1.038 175.155 176.117 0.127 0.000 1.235 4 I CA -0.689 60.630 61.300 0.031 0.000 1.021 4 I CB 2.607 40.635 38.000 0.046 0.000 1.259 4 I HN 0.137 nan 8.210 nan 0.000 0.427 5 K N 5.875 126.345 120.400 0.117 0.000 2.400 5 K HA 0.497 4.815 4.320 -0.002 0.000 0.246 5 K C -2.223 174.532 176.600 0.258 0.000 0.995 5 K CA -1.496 54.896 56.287 0.176 0.000 0.840 5 K CB 1.799 34.350 32.500 0.085 0.000 1.293 5 K HN 0.218 nan 8.250 nan 0.000 0.445 6 P HA -0.126 nan 4.420 nan 0.000 0.219 6 P C -0.793 176.632 177.300 0.208 0.000 1.146 6 P CA 1.303 64.606 63.100 0.339 0.000 0.808 6 P CB 0.255 32.101 31.700 0.243 0.000 0.779 7 D N -0.316 120.174 120.400 0.151 0.000 2.492 7 D HA 0.327 4.965 4.640 -0.002 0.000 0.248 7 D C 0.073 176.440 176.300 0.112 0.000 1.101 7 D CA -0.104 53.972 54.000 0.127 0.000 0.840 7 D CB 1.457 42.311 40.800 0.089 0.000 1.209 7 D HN -0.111 nan 8.370 nan 0.000 0.524 8 M N 1.007 120.709 119.600 0.169 0.000 2.644 8 M HA 0.392 4.871 4.480 -0.002 0.000 0.304 8 M C -0.069 176.328 176.300 0.162 0.000 1.215 8 M CA -0.650 54.739 55.300 0.149 0.000 0.871 8 M CB 2.568 35.314 32.600 0.243 0.000 1.740 8 M HN 0.020 nan 8.290 nan 0.000 0.464 9 K N 0.941 121.390 120.400 0.082 0.000 2.185 9 K HA 0.866 5.185 4.320 -0.002 0.000 0.240 9 K C -0.966 175.694 176.600 0.099 0.000 0.983 9 K CA -0.632 55.687 56.287 0.054 0.000 0.873 9 K CB 1.981 34.478 32.500 -0.005 0.000 1.118 9 K HN 0.525 nan 8.250 nan 0.000 0.441 10 I N 1.216 121.792 120.570 0.011 0.000 2.582 10 I HA 0.359 4.528 4.170 -0.002 0.000 0.292 10 I C -0.751 175.275 176.117 -0.151 0.000 1.066 10 I CA -0.851 60.400 61.300 -0.082 0.000 1.053 10 I CB 2.024 39.931 38.000 -0.156 0.000 1.241 10 I HN 0.305 nan 8.210 nan 0.000 0.421 11 K N 6.182 126.457 120.400 -0.208 0.000 2.378 11 K HA 0.806 5.125 4.320 -0.002 0.000 0.252 11 K C -1.543 174.937 176.600 -0.200 0.000 0.931 11 K CA -0.792 55.406 56.287 -0.149 0.000 0.794 11 K CB 3.059 35.518 32.500 -0.069 0.000 1.181 11 K HN 0.481 nan 8.250 nan 0.000 0.425 12 L N -0.901 120.268 121.223 -0.090 0.000 2.469 12 L HA 0.683 5.021 4.340 -0.002 0.000 0.256 12 L C -1.193 175.737 176.870 0.099 0.000 1.006 12 L CA -0.872 53.988 54.840 0.033 0.000 0.832 12 L CB 2.086 44.237 42.059 0.152 0.000 1.421 12 L HN 0.610 nan 8.230 nan 0.000 0.410 13 R N 2.504 123.094 120.500 0.149 0.000 2.574 13 R HA 0.745 5.084 4.340 -0.002 0.000 0.288 13 R C -1.617 174.789 176.300 0.178 0.000 1.004 13 R CA -0.699 55.488 56.100 0.145 0.000 0.895 13 R CB 1.807 32.159 30.300 0.086 0.000 1.191 13 R HN 1.007 nan 8.270 nan 0.000 0.444 14 M N 3.842 123.577 119.600 0.225 0.000 2.227 14 M HA 0.389 4.868 4.480 -0.002 0.000 0.335 14 M C -1.292 175.020 176.300 0.020 0.000 1.053 14 M CA -0.244 55.154 55.300 0.162 0.000 0.973 14 M CB 1.595 34.368 32.600 0.287 0.000 1.623 14 M HN 0.626 nan 8.290 nan 0.000 0.434 15 E N 3.200 123.354 120.200 -0.076 0.000 2.187 15 E HA 0.755 5.104 4.350 -0.002 0.000 0.268 15 E C -0.533 175.876 176.600 -0.317 0.000 0.896 15 E CA -0.766 55.517 56.400 -0.196 0.000 0.766 15 E CB 2.321 31.958 29.700 -0.105 0.000 1.142 15 E HN 0.934 nan 8.360 nan 0.000 0.408 16 G N 0.723 109.134 108.800 -0.649 0.000 2.663 16 G HA2 0.736 4.694 3.960 -0.002 0.000 0.299 16 G HA3 0.736 4.694 3.960 -0.002 0.000 0.299 16 G C -1.767 172.861 174.900 -0.454 0.000 1.372 16 G CA -0.335 44.408 45.100 -0.595 0.000 0.781 16 G HN 0.574 nan 8.290 nan 0.000 0.491 17 A N -1.174 121.680 122.820 0.056 0.000 2.574 17 A HA 0.781 5.099 4.320 -0.002 0.000 0.297 17 A C -1.608 176.208 177.584 0.386 0.000 1.062 17 A CA -0.510 51.706 52.037 0.297 0.000 0.686 17 A CB 1.972 21.049 19.000 0.128 0.000 1.285 17 A HN 1.515 nan 8.150 nan 0.000 0.403 18 V N 2.465 122.576 119.914 0.327 0.000 2.483 18 V HA 0.389 4.508 4.120 -0.002 0.000 0.297 18 V C -0.134 176.086 176.094 0.210 0.000 1.027 18 V CA -0.587 61.792 62.300 0.131 0.000 0.855 18 V CB 1.347 32.936 31.823 -0.390 0.000 0.995 18 V HN 0.999 nan 8.190 nan 0.000 0.424 19 N N 3.900 122.713 118.700 0.189 0.000 2.721 19 N HA -0.215 4.523 4.740 -0.002 0.000 0.249 19 N C 1.155 176.696 175.510 0.051 0.000 1.072 19 N CA 1.832 54.978 53.050 0.160 0.000 0.710 19 N CB -1.135 37.495 38.487 0.239 0.000 0.993 19 N HN 1.552 nan 8.380 nan 0.000 0.547 20 G N -2.092 106.714 108.800 0.010 0.000 2.176 20 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.253 20 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.253 20 G C -0.222 174.566 174.900 -0.185 0.000 0.979 20 G CA 0.493 45.523 45.100 -0.116 0.000 0.641 20 G HN 0.720 nan 8.290 nan 0.000 0.530 21 H N 1.994 121.152 119.070 0.146 0.000 2.597 21 H HA 0.486 5.041 4.556 -0.002 0.000 0.303 21 H C -2.098 173.387 175.328 0.262 0.000 1.057 21 H CA -1.346 54.808 56.048 0.177 0.000 1.261 21 H CB 1.590 31.459 29.762 0.179 0.000 1.397 21 H HN 0.207 nan 8.280 nan 0.000 0.461 22 P HA 0.147 nan 4.420 nan 0.000 0.277 22 P C -0.876 176.639 177.300 0.358 0.000 1.240 22 P CA -0.331 62.909 63.100 0.233 0.000 0.798 22 P CB 0.946 32.709 31.700 0.104 0.000 0.979 23 F N -1.411 118.635 119.950 0.160 0.000 2.686 23 F HA 0.848 5.374 4.527 -0.002 0.000 0.311 23 F C -1.970 173.913 175.800 0.138 0.000 1.128 23 F CA -1.442 56.654 58.000 0.159 0.000 0.946 23 F CB 0.977 40.106 39.000 0.216 0.000 1.336 23 F HN 0.507 nan 8.300 nan 0.000 0.457 24 A N 1.922 124.871 122.820 0.215 0.000 2.520 24 A HA 0.854 5.172 4.320 -0.002 0.000 0.298 24 A C -1.773 175.974 177.584 0.270 0.000 1.051 24 A CA -0.695 51.410 52.037 0.115 0.000 0.690 24 A CB 1.417 20.450 19.000 0.055 0.000 1.281 24 A HN 0.836 nan 8.150 nan 0.000 0.402 25 I N 0.999 121.738 120.570 0.281 0.000 2.582 25 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 25 I C -0.403 175.833 176.117 0.199 0.000 1.066 25 I CA -0.260 61.212 61.300 0.288 0.000 1.053 25 I CB 2.528 40.801 38.000 0.455 0.000 1.241 25 I HN 0.738 nan 8.210 nan 0.000 0.421 26 E N 2.846 123.112 120.200 0.111 0.000 2.227 26 E HA 0.716 5.065 4.350 -0.002 0.000 0.268 26 E C -0.562 176.031 176.600 -0.012 0.000 0.907 26 E CA -0.799 55.638 56.400 0.062 0.000 0.786 26 E CB 2.611 32.340 29.700 0.048 0.000 1.191 26 E HN 0.756 nan 8.360 nan 0.000 0.411 27 G N 0.411 109.191 108.800 -0.034 0.000 2.571 27 G HA2 0.559 4.517 3.960 -0.002 0.000 0.304 27 G HA3 0.559 4.517 3.960 -0.002 0.000 0.304 27 G C -1.004 173.851 174.900 -0.075 0.000 1.314 27 G CA -0.642 44.401 45.100 -0.094 0.000 0.975 27 G HN 0.354 nan 8.290 nan 0.000 0.485 28 V N -0.285 119.583 119.914 -0.077 0.000 2.656 28 V HA 1.043 5.161 4.120 -0.002 0.000 0.307 28 V C 0.193 176.238 176.094 -0.083 0.000 1.051 28 V CA -0.041 62.214 62.300 -0.074 0.000 0.893 28 V CB 1.397 33.189 31.823 -0.051 0.000 0.999 28 V HN 1.414 nan 8.190 nan 0.000 0.426 29 G N 2.784 111.528 108.800 -0.092 0.000 2.727 29 G HA2 0.788 4.747 3.960 -0.002 0.000 0.289 29 G HA3 0.788 4.747 3.960 -0.002 0.000 0.289 29 G C -2.143 172.699 174.900 -0.096 0.000 1.418 29 G CA -0.900 44.134 45.100 -0.108 0.000 0.818 29 G HN 0.809 nan 8.290 nan 0.000 0.486 30 L N -0.698 120.446 121.223 -0.133 0.000 2.434 30 L HA 0.890 5.229 4.340 -0.002 0.000 0.260 30 L C 0.393 177.147 176.870 -0.192 0.000 0.983 30 L CA -0.078 54.705 54.840 -0.094 0.000 0.820 30 L CB 2.349 44.373 42.059 -0.059 0.000 1.361 30 L HN 1.121 nan 8.230 nan 0.000 0.410 31 G N 0.747 109.489 108.800 -0.096 0.000 2.660 31 G HA2 0.621 4.579 3.960 -0.002 0.000 0.290 31 G HA3 0.621 4.579 3.960 -0.002 0.000 0.290 31 G C -1.666 173.388 174.900 0.258 0.000 1.432 31 G CA -0.674 44.348 45.100 -0.129 0.000 0.807 31 G HN 0.322 nan 8.290 nan 0.000 0.485 32 K N 1.739 122.312 120.400 0.288 0.000 2.530 32 K HA 0.297 4.615 4.320 -0.002 0.000 0.230 32 K C -1.988 174.772 176.600 0.266 0.000 1.002 32 K CA -1.679 54.761 56.287 0.255 0.000 1.014 32 K CB 2.895 35.502 32.500 0.179 0.000 1.286 32 K HN 0.095 nan 8.250 nan 0.000 0.480 33 P HA -0.131 nan 4.420 nan 0.000 0.218 33 P C 0.419 177.561 177.300 -0.264 0.000 1.148 33 P CA 1.179 64.118 63.100 -0.268 0.000 0.822 33 P CB 0.142 31.408 31.700 -0.723 0.000 0.784 34 F N -0.707 119.318 119.950 0.125 0.000 2.710 34 F HA 0.029 4.554 4.527 -0.004 0.000 0.298 34 F C 1.995 177.867 175.800 0.120 0.000 1.137 34 F CA 0.517 58.583 58.000 0.111 0.000 1.444 34 F CB -0.259 38.792 39.000 0.084 0.000 1.111 34 F HN -0.131 nan 8.300 nan 0.000 0.580 35 E N -0.072 120.278 120.200 0.251 0.000 2.472 35 E HA 0.153 4.501 4.350 -0.002 0.000 0.196 35 E C 1.622 178.334 176.600 0.187 0.000 1.033 35 E CA 0.609 57.126 56.400 0.195 0.000 0.886 35 E CB 0.105 29.901 29.700 0.160 0.000 0.944 35 E HN 0.270 nan 8.360 nan 0.000 0.492 36 G N 2.310 111.236 108.800 0.209 0.000 2.272 36 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.280 36 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.280 36 G C -0.109 174.945 174.900 0.256 0.000 1.067 36 G CA 0.655 45.894 45.100 0.231 0.000 0.902 36 G HN 0.171 nan 8.290 nan 0.000 0.500 37 K N -0.310 120.236 120.400 0.244 0.000 2.426 37 K HA 0.676 4.995 4.320 -0.002 0.000 0.251 37 K C 0.013 176.641 176.600 0.047 0.000 0.941 37 K CA -0.838 55.553 56.287 0.174 0.000 0.808 37 K CB 2.028 34.607 32.500 0.132 0.000 1.265 37 K HN 0.563 nan 8.250 nan 0.000 0.432 38 Q N -0.491 119.262 119.800 -0.077 0.000 2.482 38 Q HA 0.635 4.973 4.340 -0.002 0.000 0.286 38 Q C -1.389 174.425 176.000 -0.309 0.000 1.007 38 Q CA -1.084 54.529 55.803 -0.316 0.000 0.801 38 Q CB 2.087 30.436 28.738 -0.647 0.000 1.455 38 Q HN 0.639 nan 8.270 nan 0.000 0.398 39 S N 0.736 116.207 115.700 -0.381 0.000 2.579 39 S HA 0.894 5.363 4.470 -0.002 0.000 0.272 39 S C -0.637 173.810 174.600 -0.253 0.000 1.141 39 S CA -0.832 57.090 58.200 -0.464 0.000 0.843 39 S CB 1.774 64.403 63.200 -0.952 0.000 1.122 39 S HN 0.920 nan 8.310 nan 0.000 0.468 40 M N 0.136 119.643 119.600 -0.154 0.000 2.578 40 M HA 0.655 5.134 4.480 -0.002 0.000 0.276 40 M C -2.397 173.868 176.300 -0.058 0.000 1.245 40 M CA -0.658 54.584 55.300 -0.098 0.000 0.871 40 M CB 2.101 34.652 32.600 -0.083 0.000 1.722 40 M HN 0.419 nan 8.290 nan 0.000 0.473 41 D N 2.952 123.314 120.400 -0.063 0.000 2.256 41 D HA 0.670 5.309 4.640 -0.002 0.000 0.240 41 D C -1.235 175.016 176.300 -0.081 0.000 1.062 41 D CA -0.140 53.828 54.000 -0.053 0.000 0.832 41 D CB 2.497 43.275 40.800 -0.038 0.000 1.135 41 D HN 0.555 nan 8.370 nan 0.000 0.484 42 L N 2.043 123.213 121.223 -0.088 0.000 2.341 42 L HA 0.441 4.779 4.340 -0.002 0.000 0.278 42 L C 0.078 176.931 176.870 -0.028 0.000 1.005 42 L CA -0.665 54.106 54.840 -0.115 0.000 0.818 42 L CB 1.680 43.620 42.059 -0.199 0.000 1.259 42 L HN -0.004 nan 8.230 nan 0.000 0.418 43 K N 2.638 123.040 120.400 0.005 0.000 2.463 43 K HA 0.467 4.786 4.320 -0.002 0.000 0.255 43 K C -1.104 175.556 176.600 0.099 0.000 0.942 43 K CA -0.811 55.502 56.287 0.043 0.000 0.814 43 K CB 2.683 35.197 32.500 0.023 0.000 1.122 43 K HN 0.191 nan 8.250 nan 0.000 0.425 44 V N 4.640 124.634 119.914 0.133 0.000 2.485 44 V HA -0.024 4.094 4.120 -0.002 0.000 0.287 44 V C 0.954 177.122 176.094 0.124 0.000 1.022 44 V CA 0.398 62.799 62.300 0.168 0.000 1.067 44 V CB 0.573 32.493 31.823 0.162 0.000 0.967 44 V HN 0.712 nan 8.190 nan 0.000 0.479 45 K N 3.120 123.602 120.400 0.136 0.000 2.313 45 K HA 0.283 4.602 4.320 -0.002 0.000 0.197 45 K C 0.345 177.007 176.600 0.103 0.000 1.061 45 K CA 0.514 56.861 56.287 0.100 0.000 0.980 45 K CB 0.700 33.252 32.500 0.088 0.000 0.888 45 K HN 0.745 nan 8.250 nan 0.000 0.502 46 E N -0.909 119.375 120.200 0.140 0.000 2.340 46 E HA 0.456 4.805 4.350 -0.002 0.000 0.273 46 E C -0.282 176.438 176.600 0.199 0.000 0.891 46 E CA -0.395 56.089 56.400 0.139 0.000 0.757 46 E CB 2.089 31.859 29.700 0.116 0.000 1.231 46 E HN 0.165 nan 8.360 nan 0.000 0.439 47 G N 1.488 110.388 108.800 0.167 0.000 2.143 47 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.249 47 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.249 47 G C 0.426 175.399 174.900 0.121 0.000 0.981 47 G CA -0.181 45.033 45.100 0.191 0.000 0.665 47 G HN 0.752 nan 8.290 nan 0.000 0.528 48 G N 0.150 109.001 108.800 0.085 0.000 2.507 48 G HA2 0.669 4.628 3.960 -0.002 0.000 0.271 48 G HA3 0.669 4.628 3.960 -0.002 0.000 0.271 48 G C -1.201 173.708 174.900 0.014 0.000 1.189 48 G CA -0.405 44.714 45.100 0.032 0.000 0.859 48 G HN 0.338 nan 8.290 nan 0.000 0.542 49 P HA 0.235 nan 4.420 nan 0.000 0.276 49 P C -0.010 177.224 177.300 -0.110 0.000 1.235 49 P CA -0.425 62.651 63.100 -0.039 0.000 0.772 49 P CB 1.018 32.698 31.700 -0.032 0.000 0.871 50 L N 5.485 126.589 121.223 -0.198 0.000 2.559 50 L HA 0.041 4.379 4.340 -0.002 0.000 0.274 50 L C -0.993 175.596 176.870 -0.469 0.000 1.205 50 L CA -1.029 53.527 54.840 -0.474 0.000 0.907 50 L CB -0.008 41.529 42.059 -0.871 0.000 1.153 50 L HN 0.340 nan 8.230 nan 0.000 0.490 51 P HA 0.053 nan 4.420 nan 0.000 0.257 51 P C -0.622 176.583 177.300 -0.160 0.000 1.325 51 P CA 0.243 63.224 63.100 -0.199 0.000 0.850 51 P CB -0.129 31.520 31.700 -0.085 0.000 1.324 52 F N -2.211 117.598 119.950 -0.235 0.000 2.620 52 F HA 0.810 5.336 4.527 -0.002 0.000 0.320 52 F C -0.365 175.230 175.800 -0.341 0.000 1.069 52 F CA -2.460 55.361 58.000 -0.299 0.000 0.953 52 F CB 0.405 39.195 39.000 -0.351 0.000 1.322 52 F HN -0.218 nan 8.300 nan 0.000 0.479 53 A N 1.538 124.274 122.820 -0.139 0.000 2.537 53 A HA 0.041 4.359 4.320 -0.002 0.000 0.260 53 A C 0.448 177.951 177.584 -0.136 0.000 1.082 53 A CA -0.059 51.839 52.037 -0.231 0.000 0.765 53 A CB -1.003 17.864 19.000 -0.222 0.000 1.019 53 A HN 0.975 nan 8.150 nan 0.000 0.507 54 Y N 1.842 121.864 120.300 -0.463 0.000 2.315 54 Y HA -0.232 4.316 4.550 -0.002 0.000 0.288 54 Y C 1.647 177.531 175.900 -0.027 0.000 1.154 54 Y CA 2.404 60.333 58.100 -0.286 0.000 1.229 54 Y CB 0.173 38.369 38.460 -0.439 0.000 0.980 54 Y HN 0.791 nan 8.280 nan 0.000 0.540 55 D N 0.325 120.782 120.400 0.095 0.000 2.221 55 D HA -0.216 4.423 4.640 -0.002 0.000 0.204 55 D C 2.145 178.688 176.300 0.404 0.000 0.982 55 D CA 1.710 55.830 54.000 0.200 0.000 0.857 55 D CB -0.505 40.227 40.800 -0.113 0.000 0.934 55 D HN 0.681 nan 8.370 nan 0.000 0.475 56 I N -2.076 118.639 120.570 0.242 0.000 2.700 56 I HA -0.156 4.013 4.170 -0.002 0.000 0.261 56 I C 1.725 178.015 176.117 0.288 0.000 1.219 56 I CA 1.015 62.557 61.300 0.404 0.000 1.463 56 I CB -0.223 37.887 38.000 0.183 0.000 1.092 56 I HN -0.088 nan 8.210 nan 0.000 0.452 57 L N 1.020 122.231 121.223 -0.020 0.000 2.408 57 L HA 0.028 4.366 4.340 -0.002 0.000 0.215 57 L C 2.781 179.595 176.870 -0.094 0.000 1.081 57 L CA 1.011 55.633 54.840 -0.363 0.000 0.840 57 L CB -0.721 40.947 42.059 -0.651 0.000 1.002 57 L HN 0.363 nan 8.230 nan 0.000 0.468 58 T N -3.132 111.598 114.554 0.292 0.000 2.788 58 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 58 T C 1.865 176.752 174.700 0.312 0.000 1.044 58 T CA 1.796 64.175 62.100 0.466 0.000 1.139 58 T CB -0.880 68.319 68.868 0.551 0.000 0.867 58 T HN 0.424 nan 8.240 nan 0.000 0.454 59 T N -0.497 114.170 114.554 0.189 0.000 3.085 59 T HA 0.127 4.475 4.350 -0.002 0.000 0.263 59 T C 1.821 176.569 174.700 0.080 0.000 1.127 59 T CA 0.472 62.597 62.100 0.041 0.000 1.103 59 T CB -0.560 68.254 68.868 -0.090 0.000 0.921 59 T HN 0.297 nan 8.240 nan 0.000 0.510 60 V N -0.205 119.786 119.914 0.129 0.000 2.599 60 V HA 0.246 4.365 4.120 -0.002 0.000 0.245 60 V C 1.342 177.585 176.094 0.249 0.000 1.046 60 V CA 0.256 62.710 62.300 0.257 0.000 1.065 60 V CB -0.665 31.285 31.823 0.211 0.000 0.703 60 V HN 0.440 nan 8.190 nan 0.000 0.464 66 R N 1.646 122.046 120.500 -0.166 0.000 2.357 66 R HA 0.090 4.429 4.340 -0.002 0.000 0.202 66 R C 1.177 177.267 176.300 -0.350 0.000 1.047 66 R CA 0.244 56.017 56.100 -0.545 0.000 1.034 66 R CB -0.557 28.772 30.300 -1.619 0.000 0.875 66 R HN 0.469 nan 8.270 nan 0.000 0.473 67 V N 0.275 120.059 119.914 -0.216 0.000 2.469 67 V HA -0.204 3.914 4.120 -0.002 0.000 0.251 67 V C 0.933 176.753 176.094 -0.457 0.000 1.064 67 V CA 1.380 63.461 62.300 -0.365 0.000 1.066 67 V CB -0.459 30.908 31.823 -0.759 0.000 0.667 67 V HN 0.089 nan 8.190 nan 0.000 0.461 68 F N 0.703 120.619 119.950 -0.057 0.000 2.752 68 F HA 0.597 5.124 4.527 -0.000 0.000 0.332 68 F C 0.501 176.326 175.800 0.042 0.000 1.188 68 F CA 0.069 58.065 58.000 -0.007 0.000 1.296 68 F CB -0.361 38.651 39.000 0.021 0.000 1.526 68 F HN 0.040 nan 8.300 nan 0.000 0.576 69 A N 0.951 123.867 122.820 0.159 0.000 2.422 69 A HA 0.562 4.880 4.320 -0.002 0.000 0.302 69 A C -0.627 177.094 177.584 0.228 0.000 1.041 69 A CA -1.034 51.113 52.037 0.184 0.000 0.708 69 A CB 1.096 20.201 19.000 0.175 0.000 1.257 69 A HN 0.252 nan 8.150 nan 0.000 0.414 70 K N 1.876 122.380 120.400 0.174 0.000 2.349 70 K HA 0.403 4.721 4.320 -0.002 0.000 0.288 70 K C -1.648 175.026 176.600 0.122 0.000 1.058 70 K CA 0.214 56.615 56.287 0.189 0.000 0.953 70 K CB 0.165 32.760 32.500 0.159 0.000 0.997 70 K HN 0.627 nan 8.250 nan 0.000 0.477 71 Y N 5.602 125.978 120.300 0.127 0.000 2.331 71 Y HA 0.300 4.850 4.550 -0.000 0.000 0.338 71 Y C -1.647 174.296 175.900 0.073 0.000 0.992 71 Y CA -1.853 56.298 58.100 0.085 0.000 1.121 71 Y CB 1.232 39.731 38.460 0.065 0.000 1.184 71 Y HN 0.658 nan 8.280 nan 0.000 0.469 72 P HA 0.085 nan 4.420 nan 0.000 0.276 72 P C 0.285 177.645 177.300 0.100 0.000 1.252 72 P CA -0.291 62.866 63.100 0.095 0.000 0.802 72 P CB 1.187 32.918 31.700 0.052 0.000 1.035 73 E N 0.707 120.947 120.200 0.066 0.000 2.153 73 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 73 E C 1.268 177.885 176.600 0.029 0.000 0.988 73 E CA 1.060 57.488 56.400 0.047 0.000 0.811 73 E CB -0.042 29.676 29.700 0.029 0.000 0.746 73 E HN 0.433 nan 8.360 nan 0.000 0.466 74 N N 0.499 119.212 118.700 0.021 0.000 2.398 74 N HA -0.027 4.712 4.740 -0.002 0.000 0.188 74 N C 0.165 175.663 175.510 -0.020 0.000 1.122 74 N CA 0.271 53.321 53.050 0.001 0.000 0.866 74 N CB 0.139 38.626 38.487 -0.000 0.000 0.970 74 N HN 0.133 nan 8.380 nan 0.000 0.462 75 I N 1.105 121.671 120.570 -0.007 0.000 2.389 75 I HA 0.225 4.394 4.170 -0.002 0.000 0.288 75 I C -0.158 175.947 176.117 -0.020 0.000 0.999 75 I CA -1.220 60.048 61.300 -0.053 0.000 1.129 75 I CB 2.405 40.322 38.000 -0.138 0.000 1.288 75 I HN -0.313 nan 8.210 nan 0.000 0.444 76 V N 4.717 124.576 119.914 -0.092 0.000 2.557 76 V HA -0.098 4.020 4.120 -0.002 0.000 0.301 76 V C 0.355 176.279 176.094 -0.282 0.000 1.026 76 V CA 0.591 62.814 62.300 -0.129 0.000 1.137 76 V CB 0.483 32.248 31.823 -0.097 0.000 0.917 76 V HN 0.691 nan 8.190 nan 0.000 0.484 77 D N 4.009 124.179 120.400 -0.384 0.000 2.500 77 D HA 0.096 4.734 4.640 -0.002 0.000 0.219 77 D C 0.557 176.546 176.300 -0.519 0.000 1.137 77 D CA -0.394 53.150 54.000 -0.759 0.000 0.946 77 D CB 0.321 40.741 40.800 -0.635 0.000 1.022 77 D HN 0.550 nan 8.370 nan 0.000 0.518 78 Y N 3.480 123.310 120.300 -0.782 0.000 2.207 78 Y HA -0.234 4.315 4.550 -0.002 0.000 0.287 78 Y C 1.151 176.579 175.900 -0.785 0.000 1.156 78 Y CA 1.765 59.387 58.100 -0.798 0.000 1.182 78 Y CB -0.162 37.664 38.460 -1.056 0.000 0.979 78 Y HN 0.350 nan 8.280 nan 0.000 0.521 79 F N 0.013 119.739 119.950 -0.373 0.000 2.098 79 F HA -0.121 4.406 4.527 0.000 0.000 0.294 79 F C 2.333 178.053 175.800 -0.133 0.000 1.107 79 F CA 1.554 59.280 58.000 -0.457 0.000 1.234 79 F CB -0.599 38.152 39.000 -0.415 0.000 1.002 79 F HN -0.230 nan 8.300 nan 0.000 0.472 80 K N -0.057 120.376 120.400 0.054 0.000 2.148 80 K HA -0.137 4.181 4.320 -0.002 0.000 0.204 80 K C 1.923 178.607 176.600 0.139 0.000 1.050 80 K CA 0.879 57.245 56.287 0.131 0.000 0.942 80 K CB -0.237 32.273 32.500 0.017 0.000 0.724 80 K HN 0.248 nan 8.250 nan 0.000 0.446 81 Q N 0.178 119.940 119.800 -0.063 0.000 2.436 81 Q HA 0.006 4.344 4.340 -0.002 0.000 0.209 81 Q C 1.646 177.548 176.000 -0.163 0.000 0.965 81 Q CA 0.809 56.547 55.803 -0.109 0.000 0.910 81 Q CB 0.247 28.870 28.738 -0.191 0.000 0.980 81 Q HN 0.155 nan 8.270 nan 0.000 0.491 82 S N 0.050 115.601 115.700 -0.247 0.000 2.522 82 S HA 0.064 4.533 4.470 -0.002 0.000 0.227 82 S C 0.253 174.631 174.600 -0.371 0.000 0.986 82 S CA 0.126 58.089 58.200 -0.395 0.000 0.929 82 S CB 0.004 62.877 63.200 -0.545 0.000 0.769 82 S HN 0.168 nan 8.310 nan 0.000 0.529 83 F N 1.770 121.728 119.950 0.014 0.000 2.377 83 F HA 0.335 4.860 4.527 -0.003 0.000 0.328 83 F C -1.345 174.472 175.800 0.029 0.000 1.094 83 F CA -2.272 55.768 58.000 0.067 0.000 1.093 83 F CB 0.566 39.647 39.000 0.134 0.000 1.214 83 F HN -0.141 nan 8.300 nan 0.000 0.518 84 P HA -0.065 nan 4.420 nan 0.000 0.225 84 P C 0.651 178.059 177.300 0.181 0.000 1.156 84 P CA 1.130 64.389 63.100 0.266 0.000 0.787 84 P CB 0.242 32.030 31.700 0.146 0.000 0.802 85 E N 0.248 120.458 120.200 0.017 0.000 2.118 85 E HA 0.103 4.452 4.350 -0.002 0.000 0.195 85 E C 1.425 177.940 176.600 -0.143 0.000 0.992 85 E CA 1.387 57.759 56.400 -0.046 0.000 0.804 85 E CB -0.782 28.876 29.700 -0.069 0.000 0.741 85 E HN 0.330 nan 8.360 nan 0.000 0.458 86 G N -0.765 107.753 108.800 -0.470 0.000 2.582 86 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.222 86 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.222 86 G C -0.929 173.760 174.900 -0.351 0.000 1.311 86 G CA -0.443 44.182 45.100 -0.792 0.000 0.915 86 G HN 0.384 nan 8.290 nan 0.000 0.528 87 Y N -1.929 118.185 120.300 -0.309 0.000 2.725 87 Y HA 0.851 5.400 4.550 -0.003 0.000 0.333 87 Y C -0.116 175.803 175.900 0.032 0.000 1.242 87 Y CA -0.298 57.747 58.100 -0.092 0.000 1.059 87 Y CB 0.947 39.394 38.460 -0.023 0.000 1.306 87 Y HN 1.979 nan 8.280 nan 0.000 0.454 88 S N 0.875 116.621 115.700 0.077 0.000 2.627 88 S HA 0.837 5.306 4.470 -0.002 0.000 0.283 88 S C -1.612 173.137 174.600 0.248 0.000 1.127 88 S CA -0.632 57.520 58.200 -0.081 0.000 0.863 88 S CB 2.190 65.332 63.200 -0.097 0.000 1.121 88 S HN 1.488 nan 8.310 nan 0.000 0.479 89 W N 0.640 121.962 121.300 0.037 0.000 3.107 89 W HA 0.762 5.419 4.660 -0.004 0.000 0.331 89 W C -1.472 174.988 176.519 -0.100 0.000 1.204 89 W CA -0.815 56.528 57.345 -0.004 0.000 1.184 89 W CB 0.978 30.430 29.460 -0.012 0.000 1.421 89 W HN 0.971 nan 8.180 nan 0.000 0.544 90 E N 2.115 122.483 120.200 0.281 0.000 2.266 90 E HA 0.754 5.103 4.350 -0.002 0.000 0.268 90 E C -1.432 175.274 176.600 0.177 0.000 0.879 90 E CA -1.205 55.295 56.400 0.166 0.000 0.762 90 E CB 3.443 33.152 29.700 0.014 0.000 1.199 90 E HN 0.526 nan 8.360 nan 0.000 0.422 91 R N 1.305 121.888 120.500 0.139 0.000 2.584 91 R HA 0.311 4.649 4.340 -0.002 0.000 0.276 91 R C -1.554 174.671 176.300 -0.125 0.000 1.046 91 R CA -0.454 55.624 56.100 -0.037 0.000 0.906 91 R CB 2.097 32.331 30.300 -0.110 0.000 1.215 91 R HN 0.801 nan 8.270 nan 0.000 0.449 92 S N 4.022 119.614 115.700 -0.179 0.000 2.475 92 S HA 0.564 5.033 4.470 -0.002 0.000 0.298 92 S C -0.188 174.215 174.600 -0.327 0.000 1.119 92 S CA -0.866 57.208 58.200 -0.211 0.000 1.085 92 S CB 1.457 64.570 63.200 -0.145 0.000 1.028 92 S HN 0.595 nan 8.310 nan 0.000 0.489 93 M N 3.657 123.035 119.600 -0.370 0.000 2.018 93 M HA 0.344 4.823 4.480 -0.002 0.000 0.311 93 M C -0.573 175.533 176.300 -0.324 0.000 0.928 93 M CA -0.361 54.624 55.300 -0.525 0.000 0.911 93 M CB 1.309 33.502 32.600 -0.679 0.000 1.447 93 M HN 0.674 nan 8.290 nan 0.000 0.407 94 N N 3.124 121.661 118.700 -0.271 0.000 2.527 94 N HA 0.246 4.984 4.740 -0.002 0.000 0.236 94 N C -1.637 173.775 175.510 -0.162 0.000 0.999 94 N CA -0.089 52.873 53.050 -0.147 0.000 0.935 94 N CB 0.475 38.904 38.487 -0.097 0.000 1.132 94 N HN 0.381 nan 8.380 nan 0.000 0.511 95 Y N 0.739 121.020 120.300 -0.033 0.000 2.300 95 Y HA 0.062 4.610 4.550 -0.002 0.000 0.328 95 Y C 1.937 177.785 175.900 -0.087 0.000 1.270 95 Y CA -0.316 57.733 58.100 -0.086 0.000 1.352 95 Y CB 0.922 39.378 38.460 -0.008 0.000 1.286 95 Y HN 0.530 nan 8.280 nan 0.000 0.536 96 E N -0.263 119.944 120.200 0.011 0.000 2.338 96 E HA -0.189 4.159 4.350 -0.002 0.000 0.197 96 E C 0.213 176.901 176.600 0.147 0.000 1.007 96 E CA 1.431 57.869 56.400 0.063 0.000 0.849 96 E CB -0.178 29.555 29.700 0.056 0.000 0.774 96 E HN 0.748 nan 8.360 nan 0.000 0.506 97 D N -0.500 120.053 120.400 0.255 0.000 2.388 97 D HA 0.140 4.778 4.640 -0.002 0.000 0.221 97 D C 1.255 177.623 176.300 0.113 0.000 1.133 97 D CA 0.287 54.417 54.000 0.216 0.000 0.831 97 D CB 0.519 41.497 40.800 0.296 0.000 0.962 97 D HN 0.322 nan 8.370 nan 0.000 0.502 98 G N -0.514 108.328 108.800 0.069 0.000 2.234 98 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.235 98 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.235 98 G C 0.741 175.564 174.900 -0.128 0.000 0.997 98 G CA -0.114 44.976 45.100 -0.017 0.000 0.623 98 G HN 0.783 nan 8.290 nan 0.000 0.514 99 G N 0.209 108.871 108.800 -0.229 0.000 2.305 99 G HA2 0.467 4.425 3.960 -0.002 0.000 0.243 99 G HA3 0.467 4.425 3.960 -0.002 0.000 0.243 99 G C -0.093 174.541 174.900 -0.444 0.000 1.288 99 G CA 0.281 44.870 45.100 -0.853 0.000 0.901 99 G HN 0.820 nan 8.290 nan 0.000 0.516 100 I N 1.176 121.473 120.570 -0.456 0.000 2.533 100 I HA 0.249 4.418 4.170 -0.002 0.000 0.290 100 I C -0.514 175.542 176.117 -0.101 0.000 1.056 100 I CA -0.692 60.523 61.300 -0.143 0.000 1.057 100 I CB 2.314 40.233 38.000 -0.136 0.000 1.240 100 I HN 0.316 nan 8.210 nan 0.000 0.423 101 C N 4.494 123.790 119.300 -0.006 0.000 2.345 101 C HA 0.506 4.964 4.460 -0.002 0.000 0.323 101 C C -0.054 174.748 174.990 -0.313 0.000 1.276 101 C CA -0.754 58.148 59.018 -0.194 0.000 1.543 101 C CB 0.649 28.298 27.740 -0.152 0.000 2.211 101 C HN 0.611 nan 8.230 nan 0.000 0.493 102 N N 1.624 120.102 118.700 -0.369 0.000 2.399 102 N HA 0.802 5.540 4.740 -0.002 0.000 0.295 102 N C -0.541 174.764 175.510 -0.340 0.000 1.048 102 N CA 0.012 52.891 53.050 -0.284 0.000 0.886 102 N CB 1.861 40.230 38.487 -0.197 0.000 1.185 102 N HN 0.914 nan 8.380 nan 0.000 0.487 103 A N 0.399 123.115 122.820 -0.174 0.000 2.539 103 A HA 0.812 5.130 4.320 -0.002 0.000 0.296 103 A C -0.592 176.951 177.584 -0.068 0.000 1.073 103 A CA -0.642 51.349 52.037 -0.076 0.000 0.700 103 A CB 1.161 20.238 19.000 0.127 0.000 1.296 103 A HN 0.611 nan 8.150 nan 0.000 0.405 104 T N -0.729 113.653 114.554 -0.287 0.000 2.903 104 T HA 0.736 5.084 4.350 -0.002 0.000 0.299 104 T C -1.108 173.052 174.700 -0.900 0.000 1.093 104 T CA -0.805 60.968 62.100 -0.545 0.000 1.002 104 T CB 1.853 70.536 68.868 -0.308 0.000 1.127 104 T HN 0.725 nan 8.240 nan 0.000 0.488 105 N N 0.715 118.630 118.700 -1.308 0.000 2.397 105 N HA 0.395 5.134 4.740 -0.002 0.000 0.291 105 N C -2.286 172.792 175.510 -0.720 0.000 1.065 105 N CA -0.476 51.937 53.050 -1.062 0.000 0.884 105 N CB 2.392 40.023 38.487 -1.427 0.000 1.551 105 N HN 0.896 nan 8.380 nan 0.000 0.487 106 D N 2.836 123.003 120.400 -0.388 0.000 2.349 106 D HA 0.450 5.089 4.640 -0.002 0.000 0.232 106 D C -0.566 175.645 176.300 -0.148 0.000 1.071 106 D CA -0.277 53.572 54.000 -0.251 0.000 0.832 106 D CB 0.669 41.383 40.800 -0.144 0.000 1.086 106 D HN 0.444 nan 8.370 nan 0.000 0.504 107 I N 3.913 124.371 120.570 -0.186 0.000 2.355 107 I HA 0.310 4.479 4.170 -0.002 0.000 0.288 107 I C 0.505 176.729 176.117 0.178 0.000 0.999 107 I CA -0.468 60.849 61.300 0.027 0.000 1.163 107 I CB 1.595 39.521 38.000 -0.123 0.000 1.316 107 I HN 0.386 nan 8.210 nan 0.000 0.454 108 T N 3.578 118.311 114.554 0.299 0.000 2.905 108 T HA 0.789 5.137 4.350 -0.002 0.000 0.283 108 T C -0.788 174.175 174.700 0.438 0.000 1.031 108 T CA -0.888 61.403 62.100 0.318 0.000 1.002 108 T CB 2.185 71.153 68.868 0.168 0.000 1.200 108 T HN 0.312 nan 8.240 nan 0.000 0.560 109 L N 1.013 122.435 121.223 0.331 0.000 2.409 109 L HA 0.726 5.064 4.340 -0.002 0.000 0.272 109 L C -1.919 174.988 176.870 0.061 0.000 0.980 109 L CA -0.317 54.620 54.840 0.162 0.000 0.826 109 L CB 2.025 44.193 42.059 0.182 0.000 1.268 109 L HN 0.861 nan 8.230 nan 0.000 0.407 110 D N 4.039 124.430 120.400 -0.015 0.000 2.469 110 D HA 0.619 5.258 4.640 -0.002 0.000 0.251 110 D C 0.670 176.935 176.300 -0.058 0.000 1.173 110 D CA 0.896 54.886 54.000 -0.016 0.000 0.882 110 D CB 1.401 42.201 40.800 0.000 0.000 1.129 110 D HN 0.939 nan 8.370 nan 0.000 0.549 111 G N 4.830 113.599 108.800 -0.052 0.000 2.602 111 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.310 111 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.310 111 G C 0.641 175.469 174.900 -0.119 0.000 1.183 111 G CA 0.773 45.835 45.100 -0.063 0.000 0.979 111 G HN 0.649 nan 8.290 nan 0.000 0.545 112 D N -0.168 120.159 120.400 -0.120 0.000 2.340 112 D HA 0.318 4.957 4.640 -0.002 0.000 0.217 112 D C 0.632 176.790 176.300 -0.236 0.000 1.081 112 D CA 0.537 54.438 54.000 -0.166 0.000 0.842 112 D CB -0.208 40.542 40.800 -0.082 0.000 0.934 112 D HN 0.665 nan 8.370 nan 0.000 0.511 113 C N 1.500 120.665 119.300 -0.224 0.000 2.301 113 C HA 0.478 4.937 4.460 -0.002 0.000 0.323 113 C C -0.582 174.300 174.990 -0.179 0.000 1.265 113 C CA -0.853 58.064 59.018 -0.168 0.000 1.503 113 C CB -1.257 26.439 27.740 -0.074 0.000 2.195 113 C HN 0.231 nan 8.230 nan 0.000 0.477 114 Y N 5.196 125.509 120.300 0.022 0.000 2.425 114 Y HA 0.455 5.003 4.550 -0.004 0.000 0.331 114 Y C 0.759 176.657 175.900 -0.002 0.000 1.157 114 Y CA 0.163 58.313 58.100 0.083 0.000 1.372 114 Y CB 0.507 39.107 38.460 0.234 0.000 1.253 114 Y HN 0.482 nan 8.280 nan 0.000 0.536 115 I N 4.129 124.859 120.570 0.267 0.000 2.418 115 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 115 I C -1.286 175.028 176.117 0.328 0.000 1.008 115 I CA -0.983 60.401 61.300 0.140 0.000 1.104 115 I CB 1.018 39.082 38.000 0.106 0.000 1.264 115 I HN 0.399 nan 8.210 nan 0.000 0.438 116 Y N 4.009 124.380 120.300 0.117 0.000 2.341 116 Y HA 0.434 4.982 4.550 -0.003 0.000 0.337 116 Y C 0.200 176.120 175.900 0.033 0.000 1.014 116 Y CA -1.695 56.447 58.100 0.069 0.000 1.111 116 Y CB 1.102 39.627 38.460 0.108 0.000 1.194 116 Y HN 0.488 nan 8.280 nan 0.000 0.462 117 E N 4.131 124.410 120.200 0.132 0.000 2.102 117 E HA 0.520 4.869 4.350 -0.002 0.000 0.263 117 E C -1.460 175.119 176.600 -0.034 0.000 0.894 117 E CA -0.307 56.121 56.400 0.047 0.000 0.746 117 E CB 0.637 30.341 29.700 0.007 0.000 1.129 117 E HN 0.667 nan 8.360 nan 0.000 0.416 118 I N 3.564 124.134 120.570 0.001 0.000 2.441 118 I HA 0.422 4.590 4.170 -0.002 0.000 0.295 118 I C -0.180 175.905 176.117 -0.053 0.000 0.994 118 I CA -0.888 60.373 61.300 -0.065 0.000 1.144 118 I CB 1.775 39.792 38.000 0.029 0.000 1.314 118 I HN 0.351 nan 8.210 nan 0.000 0.445 119 R N 5.536 125.979 120.500 -0.094 0.000 2.562 119 R HA 0.602 4.941 4.340 -0.002 0.000 0.298 119 R C -1.980 174.327 176.300 0.012 0.000 0.961 119 R CA -0.453 55.611 56.100 -0.060 0.000 0.881 119 R CB 1.187 31.431 30.300 -0.092 0.000 1.159 119 R HN 0.495 nan 8.270 nan 0.000 0.450 120 F N 3.388 123.260 119.950 -0.131 0.000 2.557 120 F HA 0.485 5.011 4.527 -0.003 0.000 0.316 120 F C -1.426 174.348 175.800 -0.043 0.000 1.141 120 F CA -0.509 57.452 58.000 -0.066 0.000 0.922 120 F CB 1.965 40.962 39.000 -0.004 0.000 1.194 120 F HN 0.525 nan 8.300 nan 0.000 0.443 121 D N 4.776 124.941 120.400 -0.392 0.000 2.602 121 D HA 0.318 4.956 4.640 -0.002 0.000 0.245 121 D C -0.642 175.500 176.300 -0.265 0.000 1.325 121 D CA -0.366 53.523 54.000 -0.184 0.000 0.952 121 D CB 2.051 42.778 40.800 -0.121 0.000 1.317 121 D HN 0.758 nan 8.370 nan 0.000 0.577 122 G N 0.576 109.345 108.800 -0.052 0.000 2.415 122 G HA2 0.629 4.588 3.960 -0.002 0.000 0.327 122 G HA3 0.629 4.588 3.960 -0.002 0.000 0.327 122 G C -0.063 174.902 174.900 0.109 0.000 1.182 122 G CA -0.566 44.594 45.100 0.099 0.000 0.924 122 G HN 0.312 nan 8.290 nan 0.000 0.470 123 V N -0.313 119.579 119.914 -0.037 0.000 3.130 123 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 123 V C 0.260 176.215 176.094 -0.231 0.000 1.158 123 V CA -1.221 61.041 62.300 -0.065 0.000 1.029 123 V CB 1.859 33.639 31.823 -0.072 0.000 1.057 123 V HN 0.731 nan 8.190 nan 0.000 0.436 124 N N -0.444 118.186 118.700 -0.117 0.000 2.741 124 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 124 N C -0.758 174.627 175.510 -0.208 0.000 1.115 124 N CA 1.114 54.080 53.050 -0.140 0.000 0.724 124 N CB -1.483 36.911 38.487 -0.155 0.000 1.090 124 N HN 0.747 nan 8.380 nan 0.000 0.558 125 F N 1.520 121.479 119.950 0.015 0.000 2.445 125 F HA 0.299 4.825 4.527 -0.003 0.000 0.359 125 F C -1.306 174.500 175.800 0.009 0.000 1.101 125 F CA -1.757 56.247 58.000 0.007 0.000 1.177 125 F CB 0.419 39.404 39.000 -0.026 0.000 1.110 125 F HN -0.097 nan 8.300 nan 0.000 0.522 126 P HA 0.109 nan 4.420 nan 0.000 0.271 126 P C 0.146 177.497 177.300 0.085 0.000 1.218 126 P CA -0.166 62.992 63.100 0.098 0.000 0.780 126 P CB 1.000 32.741 31.700 0.069 0.000 0.901 127 A N 2.769 125.625 122.820 0.060 0.000 1.972 127 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 127 A C 1.562 179.152 177.584 0.011 0.000 1.169 127 A CA 1.529 53.589 52.037 0.039 0.000 0.635 127 A CB -0.925 18.095 19.000 0.034 0.000 0.810 127 A HN 0.500 nan 8.150 nan 0.000 0.446 128 N N -0.136 118.568 118.700 0.007 0.000 2.270 128 N HA 0.147 4.885 4.740 -0.002 0.000 0.198 128 N C 0.734 176.222 175.510 -0.036 0.000 1.117 128 N CA 0.639 53.680 53.050 -0.014 0.000 0.845 128 N CB 0.176 38.659 38.487 -0.007 0.000 0.980 128 N HN 0.419 nan 8.380 nan 0.000 0.486 129 G N 0.986 109.765 108.800 -0.035 0.000 2.562 129 G HA2 0.187 4.146 3.960 -0.002 0.000 0.275 129 G HA3 0.187 4.146 3.960 -0.002 0.000 0.275 129 G C -1.380 173.409 174.900 -0.185 0.000 1.196 129 G CA -0.875 44.170 45.100 -0.092 0.000 0.908 129 G HN -0.035 nan 8.290 nan 0.000 0.524 130 P HA -0.067 nan 4.420 nan 0.000 0.223 130 P C 1.811 178.899 177.300 -0.354 0.000 1.151 130 P CA 0.458 63.329 63.100 -0.382 0.000 0.787 130 P CB 0.212 31.565 31.700 -0.578 0.000 0.788 131 V N 0.051 119.739 119.914 -0.376 0.000 2.283 131 V HA -0.174 3.945 4.120 -0.002 0.000 0.243 131 V C 2.608 178.552 176.094 -0.250 0.000 1.039 131 V CA 1.705 63.782 62.300 -0.371 0.000 1.016 131 V CB -1.082 30.344 31.823 -0.660 0.000 0.650 131 V HN 0.013 nan 8.190 nan 0.000 0.449 132 M N -0.457 119.041 119.600 -0.170 0.000 2.394 132 M HA -0.075 4.403 4.480 -0.002 0.000 0.264 132 M C 1.956 178.202 176.300 -0.089 0.000 1.073 132 M CA 1.290 56.541 55.300 -0.082 0.000 1.111 132 M CB -1.143 31.451 32.600 -0.010 0.000 1.401 132 M HN 0.416 nan 8.290 nan 0.000 0.448 133 Q N 0.305 120.037 119.800 -0.113 0.000 2.360 133 Q HA 0.064 4.403 4.340 -0.002 0.000 0.202 133 Q C -0.243 175.682 176.000 -0.125 0.000 0.915 133 Q CA -0.118 55.623 55.803 -0.104 0.000 0.943 133 Q CB 0.273 28.954 28.738 -0.095 0.000 1.064 133 Q HN 0.397 nan 8.270 nan 0.000 0.511 134 K N 0.559 120.862 120.400 -0.162 0.000 3.244 134 K HA -0.217 4.102 4.320 -0.002 0.000 0.270 134 K C -0.095 176.410 176.600 -0.159 0.000 1.016 134 K CA 0.371 56.547 56.287 -0.185 0.000 0.754 134 K CB -0.940 31.449 32.500 -0.184 0.000 1.326 134 K HN 0.264 nan 8.250 nan 0.000 0.465 135 R N 0.271 120.667 120.500 -0.173 0.000 2.427 135 R HA 0.012 4.351 4.340 -0.002 0.000 0.262 135 R C 0.739 176.942 176.300 -0.162 0.000 0.943 135 R CA 0.456 56.467 56.100 -0.149 0.000 1.081 135 R CB 0.515 30.728 30.300 -0.146 0.000 1.166 135 R HN 0.428 nan 8.270 nan 0.000 0.534 136 T N -3.123 111.321 114.554 -0.184 0.000 2.913 136 T HA 0.318 4.667 4.350 -0.002 0.000 0.287 136 T C 1.102 175.714 174.700 -0.147 0.000 1.008 136 T CA -0.696 61.292 62.100 -0.188 0.000 1.067 136 T CB 2.012 70.742 68.868 -0.230 0.000 0.996 136 T HN -0.191 nan 8.240 nan 0.000 0.513 137 V N 1.256 121.086 119.914 -0.140 0.000 2.948 137 V HA 0.377 4.496 4.120 -0.002 0.000 0.234 137 V C 0.383 176.442 176.094 -0.059 0.000 1.205 137 V CA 0.822 63.075 62.300 -0.079 0.000 1.234 137 V CB -0.280 31.502 31.823 -0.067 0.000 1.020 137 V HN 1.174 nan 8.190 nan 0.000 0.491 138 K N -1.461 118.878 120.400 -0.102 0.000 2.625 138 K HA 0.270 4.589 4.320 -0.002 0.000 0.284 138 K C -2.117 174.427 176.600 -0.093 0.000 0.984 138 K CA -0.804 55.452 56.287 -0.050 0.000 0.865 138 K CB 0.638 33.160 32.500 0.037 0.000 1.468 138 K HN 0.009 nan 8.250 nan 0.000 0.407 139 W N 2.462 123.807 121.300 0.076 0.000 2.304 139 W HA 0.173 4.832 4.660 -0.001 0.000 0.313 139 W C 0.292 176.819 176.519 0.012 0.000 1.323 139 W CA -0.140 57.245 57.345 0.067 0.000 1.223 139 W CB 0.742 30.242 29.460 0.067 0.000 1.237 139 W HN 0.307 nan 8.180 nan 0.000 0.535 140 E N 4.146 124.521 120.200 0.292 0.000 2.392 140 E HA 0.064 4.413 4.350 -0.002 0.000 0.264 140 E C -2.000 174.653 176.600 0.088 0.000 1.024 140 E CA -1.659 54.838 56.400 0.162 0.000 0.903 140 E CB -0.073 29.730 29.700 0.172 0.000 0.963 140 E HN 0.018 nan 8.360 nan 0.000 0.432 141 P HA -0.052 nan 4.420 nan 0.000 0.266 141 P C -0.382 176.856 177.300 -0.103 0.000 1.195 141 P CA 0.460 63.519 63.100 -0.068 0.000 0.768 141 P CB 0.661 32.355 31.700 -0.010 0.000 0.838 142 S N 0.809 116.333 115.700 -0.294 0.000 2.819 142 S HA 0.758 5.226 4.470 -0.002 0.000 0.299 142 S C -1.088 173.182 174.600 -0.549 0.000 1.192 142 S CA -0.606 57.388 58.200 -0.343 0.000 0.847 142 S CB 1.287 64.357 63.200 -0.216 0.000 1.224 142 S HN 0.234 nan 8.310 nan 0.000 0.537 143 T N 1.205 115.574 114.554 -0.308 0.000 3.031 143 T HA 0.429 4.778 4.350 -0.002 0.000 0.305 143 T C -1.208 173.509 174.700 0.028 0.000 0.985 143 T CA -0.455 61.568 62.100 -0.129 0.000 1.008 143 T CB 1.338 70.208 68.868 0.003 0.000 1.005 143 T HN 0.690 nan 8.240 nan 0.000 0.444 144 E N 2.921 123.192 120.200 0.118 0.000 2.316 144 E HA 0.186 4.534 4.350 -0.002 0.000 0.275 144 E C -0.582 176.101 176.600 0.139 0.000 1.029 144 E CA -0.448 56.038 56.400 0.143 0.000 0.871 144 E CB 0.585 30.374 29.700 0.149 0.000 1.022 144 E HN 0.371 nan 8.360 nan 0.000 0.418 145 K N 4.432 124.920 120.400 0.146 0.000 2.267 145 K HA 0.261 4.579 4.320 -0.002 0.000 0.282 145 K C -0.849 175.775 176.600 0.041 0.000 1.078 145 K CA -0.480 55.873 56.287 0.109 0.000 0.903 145 K CB 0.759 33.374 32.500 0.191 0.000 1.111 145 K HN 0.339 nan 8.250 nan 0.000 0.475 146 L N 4.496 125.580 121.223 -0.231 0.000 2.322 146 L HA 0.478 4.817 4.340 -0.002 0.000 0.279 146 L C -0.614 176.219 176.870 -0.062 0.000 1.036 146 L CA -0.504 54.200 54.840 -0.227 0.000 0.807 146 L CB 0.431 42.126 42.059 -0.607 0.000 1.226 146 L HN 0.525 nan 8.230 nan 0.000 0.433 147 Y N 0.356 120.565 120.300 -0.152 0.000 2.656 147 Y HA 0.775 5.324 4.550 -0.002 0.000 0.334 147 Y C -1.439 174.422 175.900 -0.066 0.000 1.179 147 Y CA -1.648 56.406 58.100 -0.077 0.000 1.050 147 Y CB 0.959 39.382 38.460 -0.062 0.000 1.308 147 Y HN 0.110 nan 8.280 nan 0.000 0.456 148 V N 3.127 123.048 119.914 0.010 0.000 2.384 148 V HA 0.622 4.741 4.120 -0.002 0.000 0.287 148 V C -0.440 175.675 176.094 0.035 0.000 1.020 148 V CA -0.672 61.581 62.300 -0.078 0.000 0.850 148 V CB 1.302 33.089 31.823 -0.060 0.000 0.987 148 V HN 0.808 nan 8.190 nan 0.000 0.436 149 R N 3.705 124.193 120.500 -0.021 0.000 2.532 149 R HA 0.379 4.717 4.340 -0.002 0.000 0.297 149 R C -0.475 175.825 176.300 -0.000 0.000 0.984 149 R CA -0.410 55.720 56.100 0.051 0.000 0.884 149 R CB 1.073 31.462 30.300 0.147 0.000 1.182 149 R HN 0.749 nan 8.270 nan 0.000 0.442 150 D N 3.077 123.482 120.400 0.008 0.000 2.723 150 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 150 D C 0.585 176.877 176.300 -0.014 0.000 1.138 150 D CA 2.085 56.084 54.000 -0.001 0.000 0.676 150 D CB -1.004 39.797 40.800 0.001 0.000 1.069 150 D HN 1.071 nan 8.370 nan 0.000 0.430 151 G N -1.753 107.036 108.800 -0.019 0.000 2.168 151 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.257 151 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.257 151 G C 0.273 175.145 174.900 -0.048 0.000 0.997 151 G CA 0.445 45.529 45.100 -0.026 0.000 0.708 151 G HN 0.971 nan 8.290 nan 0.000 0.520 152 V N 0.342 120.210 119.914 -0.078 0.000 2.656 152 V HA 0.664 4.783 4.120 -0.002 0.000 0.307 152 V C 0.137 176.110 176.094 -0.202 0.000 1.051 152 V CA -1.094 61.140 62.300 -0.110 0.000 0.893 152 V CB 1.897 33.674 31.823 -0.077 0.000 0.999 152 V HN 0.388 nan 8.190 nan 0.000 0.426 153 L N 6.222 127.279 121.223 -0.276 0.000 2.319 153 L HA 0.512 4.851 4.340 -0.002 0.000 0.280 153 L C -0.103 176.651 176.870 -0.194 0.000 1.099 153 L CA 0.587 55.221 54.840 -0.343 0.000 0.828 153 L CB 0.136 41.810 42.059 -0.641 0.000 1.150 153 L HN 0.551 nan 8.230 nan 0.000 0.442 154 K N 3.949 124.125 120.400 -0.373 0.000 2.395 154 K HA 0.822 5.141 4.320 -0.002 0.000 0.247 154 K C -0.548 175.902 176.600 -0.250 0.000 0.973 154 K CA -0.717 55.333 56.287 -0.395 0.000 0.828 154 K CB 2.056 34.061 32.500 -0.825 0.000 1.272 154 K HN 0.723 nan 8.250 nan 0.000 0.439 155 G N 1.205 109.988 108.800 -0.030 0.000 2.687 155 G HA2 0.507 4.465 3.960 -0.002 0.000 0.301 155 G HA3 0.507 4.465 3.960 -0.002 0.000 0.301 155 G C -1.428 173.542 174.900 0.118 0.000 1.416 155 G CA -0.396 44.777 45.100 0.121 0.000 1.005 155 G HN 0.340 nan 8.290 nan 0.000 0.509 156 D N 0.018 120.532 120.400 0.190 0.000 2.619 156 D HA 0.655 5.293 4.640 -0.002 0.000 0.241 156 D C -0.873 175.489 176.300 0.104 0.000 1.087 156 D CA -0.335 53.758 54.000 0.154 0.000 0.851 156 D CB 2.720 43.628 40.800 0.180 0.000 1.474 156 D HN 0.417 nan 8.370 nan 0.000 0.478 157 V N 1.903 121.855 119.914 0.063 0.000 2.924 157 V HA 0.345 4.463 4.120 -0.002 0.000 0.300 157 V C -1.607 174.456 176.094 -0.052 0.000 1.227 157 V CA -0.750 61.543 62.300 -0.012 0.000 0.954 157 V CB 2.222 34.005 31.823 -0.067 0.000 1.055 157 V HN 0.529 nan 8.190 nan 0.000 0.429 158 N N 7.255 125.929 118.700 -0.043 0.000 2.419 158 N HA 0.405 5.144 4.740 -0.002 0.000 0.264 158 N C -0.582 174.878 175.510 -0.083 0.000 1.031 158 N CA -0.351 52.675 53.050 -0.040 0.000 0.951 158 N CB 0.986 39.468 38.487 -0.009 0.000 1.101 158 N HN 0.658 nan 8.380 nan 0.000 0.488 159 M N 1.553 121.081 119.600 -0.120 0.000 2.613 159 M HA 0.579 5.057 4.480 -0.002 0.000 0.301 159 M C -0.278 176.148 176.300 0.210 0.000 1.205 159 M CA -0.864 54.389 55.300 -0.077 0.000 0.950 159 M CB 1.495 33.783 32.600 -0.521 0.000 1.585 159 M HN 0.505 nan 8.290 nan 0.000 0.490 160 A N 1.874 124.930 122.820 0.393 0.000 2.437 160 A HA 0.698 5.017 4.320 -0.002 0.000 0.293 160 A C -1.362 176.432 177.584 0.351 0.000 1.038 160 A CA -0.648 51.599 52.037 0.350 0.000 0.708 160 A CB 1.138 20.281 19.000 0.238 0.000 1.251 160 A HN 0.788 nan 8.150 nan 0.000 0.409 161 L N 2.664 123.952 121.223 0.110 0.000 2.276 161 L HA 0.414 4.752 4.340 -0.002 0.000 0.286 161 L C 1.023 177.868 176.870 -0.042 0.000 1.061 161 L CA -0.410 54.334 54.840 -0.161 0.000 0.807 161 L CB 1.708 43.568 42.059 -0.333 0.000 1.177 161 L HN 0.871 nan 8.230 nan 0.000 0.429 162 S N 4.279 119.887 115.700 -0.154 0.000 2.576 162 S HA 0.572 5.040 4.470 -0.002 0.000 0.276 162 S C -0.369 174.076 174.600 -0.257 0.000 1.339 162 S CA -0.775 57.182 58.200 -0.404 0.000 1.039 162 S CB 0.854 63.865 63.200 -0.314 0.000 0.902 162 S HN 0.435 nan 8.310 nan 0.000 0.516 163 L N 1.342 122.409 121.223 -0.260 0.000 2.330 163 L HA 0.485 4.824 4.340 -0.002 0.000 0.271 163 L C 0.552 177.342 176.870 -0.132 0.000 1.013 163 L CA -0.968 53.773 54.840 -0.165 0.000 0.816 163 L CB 1.221 43.203 42.059 -0.129 0.000 1.287 163 L HN 0.712 nan 8.230 nan 0.000 0.435 164 E N 0.971 121.109 120.200 -0.103 0.000 2.465 164 E HA 0.140 4.488 4.350 -0.002 0.000 0.260 164 E C 0.784 177.347 176.600 -0.062 0.000 0.980 164 E CA 0.984 57.341 56.400 -0.071 0.000 0.927 164 E CB 0.463 30.127 29.700 -0.061 0.000 0.934 164 E HN 0.890 nan 8.360 nan 0.000 0.459 165 G N 2.215 110.988 108.800 -0.045 0.000 2.195 165 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.246 165 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.246 165 G C 0.868 175.751 174.900 -0.028 0.000 0.984 165 G CA 0.058 45.138 45.100 -0.032 0.000 0.633 165 G HN 1.220 nan 8.290 nan 0.000 0.525 166 G N -1.319 107.452 108.800 -0.048 0.000 2.213 166 G HA2 0.241 4.199 3.960 -0.002 0.000 0.226 166 G HA3 0.241 4.199 3.960 -0.002 0.000 0.226 166 G C 1.524 176.400 174.900 -0.040 0.000 0.992 166 G CA 0.964 46.041 45.100 -0.038 0.000 0.632 166 G HN 2.057 nan 8.290 nan 0.000 0.511 167 G N -0.824 107.949 108.800 -0.046 0.000 2.588 167 G HA2 0.550 4.508 3.960 -0.002 0.000 0.278 167 G HA3 0.550 4.508 3.960 -0.002 0.000 0.278 167 G C -0.355 174.484 174.900 -0.102 0.000 1.307 167 G CA -0.167 44.940 45.100 0.011 0.000 1.016 167 G HN 0.470 nan 8.290 nan 0.000 0.503 168 H N -1.873 117.242 119.070 0.075 0.000 2.865 168 H HA 0.355 4.909 4.556 -0.002 0.000 0.372 168 H C -1.787 173.657 175.328 0.194 0.000 1.173 168 H CA -0.336 55.776 56.048 0.108 0.000 1.147 168 H CB 2.639 32.453 29.762 0.086 0.000 1.805 168 H HN 0.431 nan 8.280 nan 0.000 0.553 169 Y N 2.452 122.849 120.300 0.161 0.000 2.322 169 Y HA 0.268 4.817 4.550 -0.002 0.000 0.324 169 Y C -0.839 175.200 175.900 0.232 0.000 1.027 169 Y CA -0.952 57.242 58.100 0.158 0.000 1.179 169 Y CB 0.521 39.037 38.460 0.094 0.000 1.136 169 Y HN 0.463 nan 8.280 nan 0.000 0.449 170 R N 3.760 124.268 120.500 0.014 0.000 2.531 170 R HA 0.566 4.905 4.340 -0.002 0.000 0.273 170 R C -0.962 175.286 176.300 -0.086 0.000 1.070 170 R CA -0.480 55.630 56.100 0.015 0.000 1.112 170 R CB 1.138 31.458 30.300 0.034 0.000 1.049 170 R HN 0.750 nan 8.270 nan 0.000 0.508 171 C N 1.374 120.676 119.300 0.003 0.000 2.642 171 C HA 0.254 4.712 4.460 -0.002 0.000 0.344 171 C C -1.070 173.946 174.990 0.043 0.000 1.110 171 C CA -0.760 58.190 59.018 -0.114 0.000 1.298 171 C CB 1.399 29.035 27.740 -0.173 0.000 1.827 171 C HN 0.794 nan 8.230 nan 0.000 0.467 172 D N 3.779 124.177 120.400 -0.003 0.000 2.313 172 D HA 0.474 5.113 4.640 -0.002 0.000 0.239 172 D C -0.900 175.479 176.300 0.132 0.000 1.142 172 D CA 0.058 54.095 54.000 0.062 0.000 0.847 172 D CB 0.332 41.133 40.800 0.001 0.000 1.082 172 D HN 0.327 nan 8.370 nan 0.000 0.480 173 F N 2.923 122.783 119.950 -0.149 0.000 2.420 173 F HA 0.426 4.951 4.527 -0.003 0.000 0.342 173 F C 0.531 176.260 175.800 -0.118 0.000 1.113 173 F CA -0.647 57.254 58.000 -0.166 0.000 1.059 173 F CB 1.389 40.267 39.000 -0.203 0.000 1.128 173 F HN 0.089 nan 8.300 nan 0.000 0.475 174 K N 2.495 122.888 120.400 -0.012 0.000 2.579 174 K HA 0.486 4.804 4.320 -0.002 0.000 0.250 174 K C -0.998 175.531 176.600 -0.117 0.000 0.952 174 K CA -0.596 55.672 56.287 -0.031 0.000 0.857 174 K CB 1.978 34.462 32.500 -0.027 0.000 1.123 174 K HN 0.500 nan 8.250 nan 0.000 0.433 175 T N 1.274 115.730 114.554 -0.163 0.000 2.855 175 T HA 0.398 4.747 4.350 -0.002 0.000 0.281 175 T C -0.314 174.174 174.700 -0.353 0.000 1.007 175 T CA -0.571 61.328 62.100 -0.335 0.000 1.009 175 T CB 1.630 70.127 68.868 -0.619 0.000 0.983 175 T HN 0.312 nan 8.240 nan 0.000 0.455 176 T N 2.844 117.211 114.554 -0.313 0.000 2.792 176 T HA 0.523 4.871 4.350 -0.002 0.000 0.280 176 T C -1.198 173.394 174.700 -0.180 0.000 0.990 176 T CA -0.493 61.483 62.100 -0.207 0.000 0.960 176 T CB 0.398 69.215 68.868 -0.085 0.000 0.939 176 T HN 0.408 nan 8.240 nan 0.000 0.439 177 Y N 1.853 122.219 120.300 0.110 0.000 2.377 177 Y HA 0.574 5.122 4.550 -0.002 0.000 0.339 177 Y C 0.577 176.608 175.900 0.218 0.000 1.011 177 Y CA -0.958 57.306 58.100 0.274 0.000 1.093 177 Y CB 1.507 40.130 38.460 0.272 0.000 1.201 177 Y HN 0.346 nan 8.280 nan 0.000 0.455 178 K N 2.243 122.942 120.400 0.497 0.000 2.578 178 K HA 0.703 5.021 4.320 -0.002 0.000 0.250 178 K C -0.921 175.897 176.600 0.364 0.000 0.955 178 K CA -0.787 55.714 56.287 0.356 0.000 0.825 178 K CB 2.078 34.693 32.500 0.191 0.000 1.151 178 K HN 0.753 nan 8.250 nan 0.000 0.432 179 A N 2.522 125.512 122.820 0.284 0.000 2.386 179 A HA 0.139 4.457 4.320 -0.002 0.000 0.248 179 A C 0.926 178.517 177.584 0.012 0.000 1.082 179 A CA -0.126 51.918 52.037 0.011 0.000 0.789 179 A CB 0.377 19.175 19.000 -0.337 0.000 1.025 179 A HN 0.705 nan 8.150 nan 0.000 0.490 180 K N 0.937 121.314 120.400 -0.039 0.000 2.097 180 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 180 K C 0.735 177.310 176.600 -0.042 0.000 1.050 180 K CA 1.502 57.767 56.287 -0.036 0.000 0.938 180 K CB -0.309 32.159 32.500 -0.054 0.000 0.718 180 K HN 0.848 nan 8.250 nan 0.000 0.442 181 K N 0.353 120.708 120.400 -0.074 0.000 2.168 181 K HA 0.340 4.658 4.320 -0.002 0.000 0.239 181 K C -0.167 176.391 176.600 -0.070 0.000 0.999 181 K CA -0.735 55.514 56.287 -0.065 0.000 0.900 181 K CB 1.401 33.856 32.500 -0.074 0.000 1.111 181 K HN -0.344 nan 8.250 nan 0.000 0.452 182 V N 2.083 121.969 119.914 -0.047 0.000 2.479 182 V HA 0.086 4.204 4.120 -0.002 0.000 0.281 182 V C -0.352 175.701 176.094 -0.068 0.000 1.031 182 V CA -0.218 62.062 62.300 -0.033 0.000 1.038 182 V CB 0.738 32.552 31.823 -0.016 0.000 0.981 182 V HN 0.479 nan 8.190 nan 0.000 0.478 183 V N 5.105 124.971 119.914 -0.079 0.000 2.680 183 V HA 0.336 4.454 4.120 -0.002 0.000 0.309 183 V C 0.111 176.199 176.094 -0.010 0.000 1.052 183 V CA -0.835 61.377 62.300 -0.147 0.000 0.908 183 V CB 1.893 33.430 31.823 -0.478 0.000 1.001 183 V HN 0.923 nan 8.190 nan 0.000 0.431 184 Q N 3.150 122.935 119.800 -0.025 0.000 2.269 184 Q HA 0.145 4.484 4.340 -0.002 0.000 0.300 184 Q C -0.917 175.129 176.000 0.076 0.000 1.070 184 Q CA 0.115 55.925 55.803 0.012 0.000 0.957 184 Q CB 0.374 29.100 28.738 -0.019 0.000 1.131 184 Q HN 0.598 nan 8.270 nan 0.000 0.377 185 L N 7.564 128.820 121.223 0.055 0.000 2.397 185 L HA 0.390 4.729 4.340 -0.002 0.000 0.271 185 L C -1.760 175.092 176.870 -0.030 0.000 1.148 185 L CA -1.828 53.010 54.840 -0.003 0.000 0.825 185 L CB 0.551 42.574 42.059 -0.059 0.000 1.117 185 L HN 0.690 nan 8.230 nan 0.000 0.456 186 P HA 0.169 nan 4.420 nan 0.000 0.279 186 P C -1.097 176.210 177.300 0.012 0.000 1.276 186 P CA -0.546 62.537 63.100 -0.029 0.000 0.801 186 P CB 0.874 32.571 31.700 -0.005 0.000 1.127 187 D N -1.202 119.214 120.400 0.027 0.000 2.411 187 D HA 0.135 4.774 4.640 -0.002 0.000 0.251 187 D C -0.411 175.956 176.300 0.112 0.000 1.201 187 D CA -0.418 53.618 54.000 0.060 0.000 0.996 187 D CB 0.042 40.841 40.800 -0.002 0.000 1.101 187 D HN 0.339 nan 8.370 nan 0.000 0.504 188 Y N 0.338 120.657 120.300 0.031 0.000 2.597 188 Y HA 0.331 4.879 4.550 -0.003 0.000 0.336 188 Y C 0.370 176.193 175.900 -0.129 0.000 1.216 188 Y CA 0.029 58.082 58.100 -0.078 0.000 1.463 188 Y CB 0.238 38.633 38.460 -0.107 0.000 1.303 188 Y HN 0.393 nan 8.280 nan 0.000 0.576 189 H N 1.197 119.934 119.070 -0.554 0.000 3.001 189 H HA 0.543 5.098 4.556 -0.002 0.000 0.266 189 H C -2.150 172.515 175.328 -1.105 0.000 1.532 189 H CA -1.636 53.932 56.048 -0.799 0.000 1.187 189 H CB 0.743 30.284 29.762 -0.368 0.000 1.881 189 H HN 0.645 nan 8.280 nan 0.000 0.643 190 F N -0.305 119.513 119.950 -0.221 0.000 2.576 190 F HA 0.551 5.078 4.527 -0.001 0.000 0.313 190 F C -0.480 175.137 175.800 -0.306 0.000 1.078 190 F CA -1.024 56.764 58.000 -0.353 0.000 0.921 190 F CB 2.633 41.293 39.000 -0.566 0.000 1.232 190 F HN 0.272 nan 8.300 nan 0.000 0.459 191 V N 1.937 121.866 119.914 0.024 0.000 2.409 191 V HA 0.307 4.426 4.120 -0.002 0.000 0.290 191 V C -0.957 175.213 176.094 0.127 0.000 1.017 191 V CA -0.851 61.493 62.300 0.073 0.000 0.841 191 V CB 1.436 33.307 31.823 0.080 0.000 1.003 191 V HN 0.585 nan 8.190 nan 0.000 0.426 192 D N 3.813 124.309 120.400 0.160 0.000 2.350 192 D HA 0.475 5.113 4.640 -0.002 0.000 0.249 192 D C -0.217 176.085 176.300 0.004 0.000 1.119 192 D CA 0.351 54.373 54.000 0.036 0.000 0.886 192 D CB 0.877 41.737 40.800 0.100 0.000 1.195 192 D HN 0.877 nan 8.370 nan 0.000 0.437 193 H N -1.697 117.373 119.070 0.001 0.000 2.980 193 H HA 0.636 5.191 4.556 -0.003 0.000 0.367 193 H C -1.438 173.850 175.328 -0.066 0.000 1.206 193 H CA -1.106 54.909 56.048 -0.055 0.000 1.126 193 H CB 1.176 30.900 29.762 -0.064 0.000 1.838 193 H HN 0.455 nan 8.280 nan 0.000 0.552 194 H N 1.334 120.330 119.070 -0.124 0.000 3.018 194 H HA 0.501 5.055 4.556 -0.003 0.000 0.334 194 H C -1.707 173.608 175.328 -0.022 0.000 0.983 194 H CA -0.862 55.109 56.048 -0.128 0.000 1.363 194 H CB 1.057 30.591 29.762 -0.380 0.000 1.668 194 H HN 0.777 nan 8.280 nan 0.000 0.513 195 I N 4.254 124.905 120.570 0.135 0.000 2.474 195 I HA 0.405 4.574 4.170 -0.002 0.000 0.294 195 I C -1.155 175.124 176.117 0.270 0.000 1.005 195 I CA -0.329 61.114 61.300 0.238 0.000 1.113 195 I CB 1.398 39.513 38.000 0.191 0.000 1.289 195 I HN 0.701 nan 8.210 nan 0.000 0.436 196 E N 6.969 127.369 120.200 0.332 0.000 2.275 196 E HA 0.419 4.768 4.350 -0.002 0.000 0.270 196 E C -1.178 175.589 176.600 0.278 0.000 0.882 196 E CA -0.734 55.842 56.400 0.293 0.000 0.758 196 E CB 2.504 32.387 29.700 0.304 0.000 1.195 196 E HN 0.530 nan 8.360 nan 0.000 0.419 197 I N 4.363 125.083 120.570 0.250 0.000 2.347 197 I HA 0.022 4.191 4.170 -0.002 0.000 0.294 197 I C 1.421 177.638 176.117 0.167 0.000 1.090 197 I CA 0.014 61.449 61.300 0.225 0.000 1.314 197 I CB 0.366 38.508 38.000 0.237 0.000 1.423 197 I HN 0.321 nan 8.210 nan 0.000 0.503 198 K N 3.661 124.132 120.400 0.118 0.000 2.186 198 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 198 K C 0.583 177.180 176.600 -0.006 0.000 1.052 198 K CA 0.563 56.857 56.287 0.011 0.000 0.965 198 K CB 0.198 32.614 32.500 -0.139 0.000 0.746 198 K HN 0.744 nan 8.250 nan 0.000 0.457 199 S N -0.032 115.674 115.700 0.009 0.000 2.547 199 S HA 0.501 4.970 4.470 -0.002 0.000 0.270 199 S C -1.202 173.345 174.600 -0.089 0.000 1.150 199 S CA -1.024 57.120 58.200 -0.094 0.000 0.850 199 S CB 1.463 64.597 63.200 -0.110 0.000 1.118 199 S HN 0.434 nan 8.310 nan 0.000 0.461 200 H N -1.209 117.706 119.070 -0.257 0.000 3.064 200 H HA 0.705 5.259 4.556 -0.002 0.000 0.352 200 H C -1.361 173.736 175.328 -0.386 0.000 1.260 200 H CA -0.814 54.985 56.048 -0.414 0.000 1.160 200 H CB 0.323 29.603 29.762 -0.803 0.000 1.879 200 H HN 0.635 nan 8.280 nan 0.000 0.544 201 D N 0.586 120.832 120.400 -0.256 0.000 2.433 201 D HA 0.082 4.721 4.640 -0.002 0.000 0.255 201 D C 1.233 177.435 176.300 -0.164 0.000 1.226 201 D CA -0.825 53.049 54.000 -0.210 0.000 1.015 201 D CB 1.049 41.772 40.800 -0.128 0.000 1.091 201 D HN 0.734 nan 8.370 nan 0.000 0.527 202 K N -0.604 119.734 120.400 -0.103 0.000 2.063 202 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 202 K C 0.631 177.248 176.600 0.028 0.000 1.048 202 K CA 1.935 58.201 56.287 -0.036 0.000 0.928 202 K CB -0.168 32.316 32.500 -0.027 0.000 0.713 202 K HN 0.578 nan 8.250 nan 0.000 0.442 203 D N -1.839 118.576 120.400 0.025 0.000 2.368 203 D HA -0.061 4.578 4.640 -0.002 0.000 0.218 203 D C -0.488 175.919 176.300 0.180 0.000 1.112 203 D CA -0.373 53.684 54.000 0.095 0.000 0.834 203 D CB -0.290 40.529 40.800 0.031 0.000 0.953 203 D HN 0.320 nan 8.370 nan 0.000 0.505 204 Y N 0.010 120.263 120.300 -0.080 0.000 4.409 204 Y HA -0.326 4.223 4.550 -0.002 0.000 0.228 204 Y C 1.868 177.685 175.900 -0.139 0.000 1.108 204 Y CA 0.576 58.560 58.100 -0.193 0.000 1.955 204 Y CB -2.618 35.655 38.460 -0.312 0.000 1.615 204 Y HN 0.251 nan 8.280 nan 0.000 0.665 205 S N -1.535 114.182 115.700 0.027 0.000 2.423 205 S HA -0.006 4.462 4.470 -0.002 0.000 0.231 205 S C 0.499 175.103 174.600 0.008 0.000 1.014 205 S CA 1.053 59.276 58.200 0.039 0.000 0.965 205 S CB 0.078 63.292 63.200 0.023 0.000 0.785 205 S HN 0.558 nan 8.310 nan 0.000 0.495 206 N N 0.025 118.694 118.700 -0.052 0.000 2.346 206 N HA 0.663 5.402 4.740 -0.002 0.000 0.289 206 N C -1.891 173.541 175.510 -0.130 0.000 1.027 206 N CA -0.521 52.487 53.050 -0.070 0.000 0.864 206 N CB 2.447 40.896 38.487 -0.062 0.000 1.370 206 N HN 0.009 nan 8.380 nan 0.000 0.481 207 V N 1.882 121.718 119.914 -0.130 0.000 2.686 207 V HA 0.409 4.527 4.120 -0.002 0.000 0.306 207 V C -0.783 175.281 176.094 -0.049 0.000 1.065 207 V CA -0.948 61.263 62.300 -0.148 0.000 0.894 207 V CB 1.943 33.549 31.823 -0.362 0.000 1.004 207 V HN 0.708 nan 8.190 nan 0.000 0.424 208 N N 4.173 122.875 118.700 0.003 0.000 2.424 208 N HA 0.487 5.225 4.740 -0.002 0.000 0.271 208 N C -1.622 173.988 175.510 0.166 0.000 0.985 208 N CA -0.411 52.682 53.050 0.071 0.000 0.921 208 N CB 1.824 40.361 38.487 0.083 0.000 1.149 208 N HN 0.539 nan 8.380 nan 0.000 0.492 209 L N 3.903 125.235 121.223 0.183 0.000 2.346 209 L HA 0.476 4.814 4.340 -0.002 0.000 0.276 209 L C -1.410 175.610 176.870 0.250 0.000 1.006 209 L CA -0.501 54.487 54.840 0.247 0.000 0.817 209 L CB 1.343 43.536 42.059 0.224 0.000 1.272 209 L HN 0.586 nan 8.230 nan 0.000 0.421 210 H N 2.845 122.002 119.070 0.144 0.000 2.589 210 H HA 0.613 5.168 4.556 -0.002 0.000 0.351 210 H C -1.156 174.284 175.328 0.186 0.000 1.074 210 H CA -0.493 55.639 56.048 0.140 0.000 1.203 210 H CB 1.745 31.593 29.762 0.144 0.000 1.558 210 H HN 0.618 nan 8.280 nan 0.000 0.522 211 E N 2.035 122.368 120.200 0.222 0.000 2.317 211 E HA 0.312 4.661 4.350 -0.002 0.000 0.270 211 E C -1.294 175.455 176.600 0.249 0.000 0.885 211 E CA -1.043 55.488 56.400 0.217 0.000 0.760 211 E CB 1.744 31.534 29.700 0.150 0.000 1.227 211 E HN 0.846 nan 8.360 nan 0.000 0.434 212 H N 0.159 119.345 119.070 0.193 0.000 2.717 212 H HA 0.843 5.398 4.556 -0.003 0.000 0.366 212 H C -1.608 173.829 175.328 0.182 0.000 1.132 212 H CA -0.834 55.308 56.048 0.157 0.000 1.180 212 H CB 1.890 31.718 29.762 0.109 0.000 1.678 212 H HN 0.478 nan 8.280 nan 0.000 0.537 213 A N 2.488 125.439 122.820 0.219 0.000 2.520 213 A HA 0.667 4.986 4.320 -0.002 0.000 0.298 213 A C -1.494 176.190 177.584 0.166 0.000 1.051 213 A CA -0.942 51.195 52.037 0.167 0.000 0.690 213 A CB 1.649 20.738 19.000 0.149 0.000 1.281 213 A HN 0.764 nan 8.150 nan 0.000 0.402 214 E N 0.489 120.770 120.200 0.135 0.000 2.278 214 E HA 0.602 4.951 4.350 -0.002 0.000 0.272 214 E C -0.428 176.208 176.600 0.059 0.000 0.890 214 E CA -0.340 56.119 56.400 0.100 0.000 0.770 214 E CB 2.032 31.811 29.700 0.132 0.000 1.212 214 E HN 1.022 nan 8.360 nan 0.000 0.415 215 A N 2.838 125.570 122.820 -0.147 0.000 2.327 215 A HA 0.690 5.009 4.320 -0.002 0.000 0.283 215 A C -0.645 176.921 177.584 -0.029 0.000 1.127 215 A CA -0.213 51.661 52.037 -0.271 0.000 0.810 215 A CB -0.070 18.273 19.000 -1.094 0.000 1.066 215 A HN 0.819 nan 8.150 nan 0.000 0.492 216 H N -1.841 117.244 119.070 0.024 0.000 3.008 216 H HA 0.613 5.168 4.556 -0.002 0.000 0.354 216 H C 0.258 175.697 175.328 0.186 0.000 1.252 216 H CA -0.157 55.932 56.048 0.069 0.000 1.117 216 H CB 1.104 30.908 29.762 0.070 0.000 1.857 216 H HN 0.221 nan 8.280 nan 0.000 0.547 217 S N -0.461 115.361 115.700 0.203 0.000 2.446 217 S HA -0.044 4.424 4.470 -0.002 0.000 0.225 217 S C 0.500 175.291 174.600 0.319 0.000 1.016 217 S CA 0.705 58.991 58.200 0.144 0.000 0.943 217 S CB -0.440 62.793 63.200 0.055 0.000 0.786 217 S HN 0.743 nan 8.310 nan 0.000 0.508 218 E N 0.000 120.435 120.200 0.392 0.000 2.725 218 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 218 E CA 0.000 56.555 56.400 0.259 0.000 0.976 218 E CB 0.000 29.739 29.700 0.065 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440