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 3hox_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 0.000 0.000 1.184 4 S N 0.648 116.346 115.700 -0.003 0.000 2.460 4 S HA 0.501 4.971 4.470 -0.000 0.000 0.185 4 S C 0.789 175.385 174.600 -0.007 0.000 0.908 4 S CA 1.175 59.372 58.200 -0.006 0.000 0.894 4 S CB 0.486 63.680 63.200 -0.011 0.000 0.855 4 S HN 1.345 nan 8.310 nan 0.000 0.574 5 T N 1.057 115.604 114.554 -0.012 0.000 3.770 5 T HA 0.045 4.395 4.350 -0.000 0.000 0.220 5 T C -0.679 174.000 174.700 -0.035 0.000 0.579 5 T CA -0.025 62.067 62.100 -0.014 0.000 0.910 5 T CB -0.541 68.320 68.868 -0.011 0.000 1.358 5 T HN 0.275 nan 8.240 nan 0.000 0.492 6 S N 2.247 117.930 115.700 -0.029 0.000 2.634 6 S HA 0.735 5.205 4.470 -0.000 0.000 0.254 6 S C 0.203 174.740 174.600 -0.105 0.000 1.299 6 S CA 0.716 58.885 58.200 -0.051 0.000 0.974 6 S CB 1.065 64.254 63.200 -0.017 0.000 1.001 6 S HN 1.120 nan 8.310 nan 0.000 0.584 7 T N 1.364 115.817 114.554 -0.169 0.000 3.798 7 T HA 0.302 4.652 4.350 -0.000 0.000 0.339 7 T C 0.505 174.936 174.700 -0.449 0.000 0.967 7 T CA -0.153 61.704 62.100 -0.405 0.000 1.046 7 T CB -0.500 68.014 68.868 -0.591 0.000 1.092 7 T HN 0.770 nan 8.240 nan 0.000 0.465 8 F N 2.564 122.507 119.950 -0.011 0.000 2.175 8 F HA -0.246 4.281 4.527 -0.000 0.000 0.287 8 F C 0.545 176.339 175.800 -0.011 0.000 0.988 8 F CA 1.543 59.544 58.000 0.002 0.000 1.384 8 F CB -1.461 37.512 39.000 -0.045 0.000 1.140 8 F HN 0.766 nan 8.300 nan 0.000 0.540 9 Q N 0.348 120.213 119.800 0.108 0.000 2.274 9 Q HA 0.585 4.925 4.340 -0.000 0.000 0.268 9 Q C -1.033 174.969 176.000 0.004 0.000 1.015 9 Q CA -0.454 55.419 55.803 0.117 0.000 0.775 9 Q CB 2.111 30.966 28.738 0.194 0.000 1.256 9 Q HN 0.281 nan 8.270 nan 0.000 0.442 10 T N 0.266 114.830 114.554 0.018 0.000 2.847 10 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 10 T C -0.533 174.170 174.700 0.005 0.000 0.998 10 T CA -0.987 61.111 62.100 -0.004 0.000 0.967 10 T CB 1.006 69.871 68.868 -0.005 0.000 0.954 10 T HN 0.755 nan 8.240 nan 0.000 0.441 11 R N 1.722 122.221 120.500 -0.002 0.000 2.540 11 R HA 0.610 4.950 4.340 -0.000 0.000 0.287 11 R C 0.069 176.369 176.300 -0.001 0.000 0.980 11 R CA -1.113 54.988 56.100 0.002 0.000 0.966 11 R CB 0.625 30.927 30.300 0.004 0.000 1.106 11 R HN 0.666 nan 8.270 nan 0.000 0.480 12 R N 1.403 121.904 120.500 0.002 0.000 2.566 12 R HA -0.075 4.265 4.340 -0.000 0.000 0.273 12 R C -0.489 175.810 176.300 -0.001 0.000 0.981 12 R CA 0.020 56.120 56.100 0.001 0.000 1.091 12 R CB 0.432 30.734 30.300 0.002 0.000 0.924 12 R HN 0.769 nan 8.270 nan 0.000 0.411 13 R N 3.983 124.482 120.500 -0.002 0.000 3.268 13 R HA 0.123 4.463 4.340 -0.000 0.000 0.217 13 R C 0.258 176.557 176.300 -0.002 0.000 1.568 13 R CA -0.242 55.856 56.100 -0.003 0.000 1.322 13 R CB 0.215 30.513 30.300 -0.004 0.000 1.280 13 R HN 0.387 nan 8.270 nan 0.000 0.667 14 R N 2.013 122.512 120.500 -0.001 0.000 2.395 14 R HA -0.069 4.271 4.340 -0.000 0.000 0.203 14 R C 0.824 177.123 176.300 -0.001 0.000 1.076 14 R CA 0.688 56.788 56.100 -0.000 0.000 1.059 14 R CB -0.901 29.400 30.300 0.000 0.000 0.860 14 R HN 0.786 nan 8.270 nan 0.000 0.476 15 L N -0.606 120.616 121.223 -0.002 0.000 5.121 15 L HA -0.340 4.000 4.340 -0.000 0.000 0.402 15 L C -0.031 176.837 176.870 -0.002 0.000 0.826 15 L CA 2.472 57.310 54.840 -0.002 0.000 2.021 15 L CB -1.336 40.722 42.059 -0.002 0.000 1.272 15 L HN 0.321 nan 8.230 nan 0.000 0.617 16 K N 1.240 121.639 120.400 -0.002 0.000 2.989 16 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 16 K C 1.035 177.634 176.600 -0.002 0.000 1.228 16 K CA 0.386 56.672 56.287 -0.001 0.000 1.186 16 K CB -0.287 32.213 32.500 -0.001 0.000 1.409 16 K HN 0.631 nan 8.250 nan 0.000 0.271 17 K N -0.494 119.905 120.400 -0.002 0.000 2.639 17 K HA -0.164 4.156 4.320 -0.000 0.000 0.195 17 K C 0.294 176.893 176.600 -0.003 0.000 1.044 17 K CA 0.935 57.220 56.287 -0.003 0.000 0.930 17 K CB -1.013 31.485 32.500 -0.004 0.000 0.776 17 K HN 0.359 nan 8.250 nan 0.000 0.495 18 V N -2.729 117.184 119.914 -0.002 0.000 2.435 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.290 18 V C 0.335 176.428 176.094 -0.001 0.000 1.030 18 V CA -0.685 61.614 62.300 -0.002 0.000 0.881 18 V CB 1.316 33.138 31.823 -0.002 0.000 0.983 18 V HN 0.217 nan 8.190 nan 0.000 0.445 19 E N 1.236 121.435 120.200 -0.001 0.000 1.607 19 E HA -0.078 4.272 4.350 -0.000 0.000 0.241 19 E C 0.109 176.708 176.600 -0.000 0.000 1.061 19 E CA 0.584 56.984 56.400 -0.000 0.000 1.526 19 E CB -0.575 29.126 29.700 0.001 0.000 4.156 19 E HN 1.045 nan 8.360 nan 0.000 0.858 20 E N 3.859 124.060 120.200 0.001 0.000 3.250 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.244 20 E C -0.073 176.526 176.600 -0.001 0.000 0.931 20 E CA 0.864 57.265 56.400 0.002 0.000 0.954 20 E CB -0.077 29.625 29.700 0.003 0.000 0.894 20 E HN 0.398 nan 8.360 nan 0.000 0.560 21 E N 2.528 122.727 120.200 -0.002 0.000 3.976 21 E HA -0.004 4.346 4.350 -0.000 0.000 0.377 21 E C 0.082 176.675 176.600 -0.011 0.000 1.526 21 E CA -0.108 56.288 56.400 -0.007 0.000 2.100 21 E CB 0.223 29.917 29.700 -0.009 0.000 1.275 21 E HN 0.722 nan 8.360 nan 0.000 0.764 22 E N 0.230 120.419 120.200 -0.018 0.000 2.239 22 E HA 0.321 4.671 4.350 -0.000 0.000 0.261 22 E C -1.150 175.427 176.600 -0.038 0.000 1.016 22 E CA -0.864 55.520 56.400 -0.026 0.000 0.882 22 E CB 0.348 30.032 29.700 -0.027 0.000 1.190 22 E HN 0.164 nan 8.360 nan 0.000 0.415 23 N N -0.323 118.345 118.700 -0.054 0.000 2.417 23 N HA 0.661 5.401 4.740 -0.000 0.000 0.274 23 N C -1.320 174.128 175.510 -0.105 0.000 0.987 23 N CA -0.677 52.321 53.050 -0.086 0.000 0.912 23 N CB 1.945 40.372 38.487 -0.100 0.000 1.177 23 N HN 0.700 nan 8.380 nan 0.000 0.490 24 A N 0.504 123.251 122.820 -0.122 0.000 2.527 24 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 24 A C -0.473 177.009 177.584 -0.170 0.000 1.117 24 A CA -0.963 51.004 52.037 -0.117 0.000 0.723 24 A CB 1.052 20.008 19.000 -0.073 0.000 1.313 24 A HN 0.610 nan 8.150 nan 0.000 0.411 25 A N 1.018 123.750 122.820 -0.146 0.000 3.051 25 A HA 0.447 4.767 4.320 -0.000 0.000 0.257 25 A C 0.955 178.479 177.584 -0.101 0.000 1.785 25 A CA 0.821 52.761 52.037 -0.162 0.000 1.420 25 A CB -1.469 17.512 19.000 -0.032 0.000 1.063 25 A HN 1.593 nan 8.150 nan 0.000 0.630 26 T N -2.510 111.971 114.554 -0.120 0.000 3.231 26 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 26 T C 0.465 175.102 174.700 -0.105 0.000 1.001 26 T CA -0.040 62.015 62.100 -0.076 0.000 0.920 26 T CB -0.821 68.012 68.868 -0.058 0.000 1.140 26 T HN 0.721 nan 8.240 nan 0.000 0.525 27 L N 0.311 121.419 121.223 -0.192 0.000 3.634 27 L HA -0.179 4.161 4.340 -0.000 0.000 0.423 27 L C -0.222 176.538 176.870 -0.184 0.000 1.253 27 L CA 0.542 55.212 54.840 -0.283 0.000 0.885 27 L CB -1.600 40.309 42.059 -0.251 0.000 1.789 27 L HN 0.606 nan 8.230 nan 0.000 0.904 28 Q N 0.995 120.695 119.800 -0.167 0.000 2.571 28 Q HA 0.453 4.793 4.340 -0.000 0.000 0.243 28 Q C -0.199 175.732 176.000 -0.115 0.000 1.055 28 Q CA -0.524 55.223 55.803 -0.092 0.000 0.815 28 Q CB 1.304 30.004 28.738 -0.062 0.000 1.151 28 Q HN 0.252 nan 8.270 nan 0.000 0.519 29 L N 0.107 121.272 121.223 -0.096 0.000 2.431 29 L HA 0.516 4.856 4.340 -0.000 0.000 0.260 29 L C 1.326 178.234 176.870 0.064 0.000 1.098 29 L CA -0.184 54.605 54.840 -0.085 0.000 0.800 29 L CB -0.249 41.759 42.059 -0.086 0.000 1.210 29 L HN 0.524 nan 8.230 nan 0.000 0.465 30 G N -0.010 108.877 108.800 0.145 0.000 2.714 30 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.278 30 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.278 30 G C 0.670 175.672 174.900 0.170 0.000 1.288 30 G CA -0.069 45.147 45.100 0.194 0.000 1.027 30 G HN 0.791 nan 8.290 nan 0.000 0.607 31 Q N -1.051 118.803 119.800 0.090 0.000 2.119 31 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 31 Q C 1.970 177.966 176.000 -0.005 0.000 0.972 31 Q CA 1.148 56.974 55.803 0.039 0.000 0.847 31 Q CB 0.031 28.771 28.738 0.003 0.000 0.903 31 Q HN 0.592 nan 8.270 nan 0.000 0.433 32 E N -0.323 119.832 120.200 -0.074 0.000 2.461 32 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 32 E C -0.872 175.225 176.600 -0.839 0.000 1.129 32 E CA 0.421 56.571 56.400 -0.418 0.000 0.902 32 E CB -0.019 29.383 29.700 -0.498 0.000 0.963 32 E HN 0.180 nan 8.360 nan 0.000 0.503 33 F N -0.501 119.485 119.950 0.060 0.000 2.599 33 F HA 0.250 4.777 4.527 -0.000 0.000 0.367 33 F C -0.299 175.561 175.800 0.100 0.000 1.517 33 F CA -0.831 57.222 58.000 0.089 0.000 1.090 33 F CB 0.285 39.323 39.000 0.063 0.000 1.758 33 F HN -0.226 nan 8.300 nan 0.000 0.550 34 Q N -0.198 119.712 119.800 0.185 0.000 2.195 34 Q HA 0.528 4.868 4.340 -0.000 0.000 0.250 34 Q C 0.807 176.871 176.000 0.106 0.000 0.988 34 Q CA -0.904 54.990 55.803 0.152 0.000 0.911 34 Q CB 1.574 30.369 28.738 0.096 0.000 1.258 34 Q HN 0.174 nan 8.270 nan 0.000 0.475 35 L N 0.274 121.524 121.223 0.046 0.000 1.994 35 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 35 L C 0.487 177.342 176.870 -0.026 0.000 1.071 35 L CA 1.668 56.480 54.840 -0.046 0.000 0.745 35 L CB -0.472 41.523 42.059 -0.106 0.000 0.892 35 L HN 0.466 nan 8.230 nan 0.000 0.431 36 K N 1.683 122.078 120.400 -0.009 0.000 2.363 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 36 K C -0.328 176.264 176.600 -0.013 0.000 1.063 36 K CA 0.083 56.359 56.287 -0.018 0.000 0.967 36 K CB 0.069 32.567 32.500 -0.005 0.000 0.987 36 K HN 0.313 nan 8.250 nan 0.000 0.473 37 Q N 2.518 122.272 119.800 -0.076 0.000 2.352 37 Q HA 0.342 4.682 4.340 -0.000 0.000 0.270 37 Q C -0.837 174.930 176.000 -0.389 0.000 1.006 37 Q CA -0.822 54.904 55.803 -0.130 0.000 0.880 37 Q CB 0.801 29.515 28.738 -0.040 0.000 1.392 37 Q HN 0.378 nan 8.270 nan 0.000 0.401 38 I N 2.200 122.514 120.570 -0.427 0.000 2.692 38 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 38 I C 0.396 176.044 176.117 -0.783 0.000 1.159 38 I CA -0.210 60.828 61.300 -0.437 0.000 1.423 38 I CB 0.142 38.076 38.000 -0.110 0.000 1.380 38 I HN 0.708 nan 8.210 nan 0.000 0.580 39 N N 2.944 121.409 118.700 -0.392 0.000 2.447 39 N HA 0.145 4.885 4.740 -0.000 0.000 0.271 39 N C 0.586 176.046 175.510 -0.082 0.000 1.226 39 N CA -0.264 52.603 53.050 -0.304 0.000 0.980 39 N CB 0.639 39.024 38.487 -0.170 0.000 1.206 39 N HN 0.469 nan 8.380 nan 0.000 0.558 40 H N -0.598 118.438 119.070 -0.057 0.000 2.563 40 H HA 0.049 4.605 4.556 -0.000 0.000 0.272 40 H C 0.093 175.419 175.328 -0.004 0.000 1.005 40 H CA 0.292 56.345 56.048 0.008 0.000 1.171 40 H CB 0.588 30.368 29.762 0.031 0.000 1.351 40 H HN 0.429 nan 8.280 nan 0.000 0.602 41 Q N -0.863 118.991 119.800 0.090 0.000 2.175 41 Q HA 0.180 4.520 4.340 -0.000 0.000 0.225 41 Q C 1.158 177.170 176.000 0.019 0.000 0.837 41 Q CA 0.286 56.114 55.803 0.041 0.000 1.032 41 Q CB 1.137 29.886 28.738 0.018 0.000 1.137 41 Q HN 0.511 nan 8.270 nan 0.000 0.483 42 G N 1.041 109.858 108.800 0.028 0.000 2.225 42 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.272 42 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.272 42 G C -0.219 174.666 174.900 -0.025 0.000 0.996 42 G CA 1.003 46.109 45.100 0.009 0.000 0.710 42 G HN 0.504 nan 8.290 nan 0.000 0.522 43 E N 0.304 120.477 120.200 -0.045 0.000 2.231 43 E HA 0.559 4.909 4.350 -0.000 0.000 0.277 43 E C -0.196 176.349 176.600 -0.093 0.000 0.999 43 E CA -1.013 55.355 56.400 -0.054 0.000 0.827 43 E CB 1.462 31.138 29.700 -0.041 0.000 1.101 43 E HN 0.420 nan 8.360 nan 0.000 0.393 44 E N 2.043 122.195 120.200 -0.079 0.000 2.480 44 E HA -0.028 4.322 4.350 -0.000 0.000 0.258 44 E C -0.508 176.029 176.600 -0.105 0.000 0.984 44 E CA 0.681 57.024 56.400 -0.095 0.000 0.930 44 E CB 0.594 30.257 29.700 -0.061 0.000 0.936 44 E HN 0.454 nan 8.360 nan 0.000 0.466 45 E N 2.356 122.470 120.200 -0.144 0.000 2.314 45 E HA 0.106 4.456 4.350 -0.000 0.000 0.272 45 E C -1.118 175.410 176.600 -0.120 0.000 0.884 45 E CA -0.538 55.784 56.400 -0.129 0.000 0.753 45 E CB 1.820 31.422 29.700 -0.164 0.000 1.213 45 E HN 0.442 nan 8.360 nan 0.000 0.432 46 E N 3.215 123.366 120.200 -0.082 0.000 2.390 46 E HA 0.059 4.409 4.350 -0.000 0.000 0.261 46 E C -0.174 176.398 176.600 -0.048 0.000 1.076 46 E CA -0.654 55.706 56.400 -0.066 0.000 0.905 46 E CB 0.706 30.371 29.700 -0.059 0.000 0.984 46 E HN 0.348 nan 8.360 nan 0.000 0.427 47 L N 4.024 125.233 121.223 -0.024 0.000 2.573 47 L HA -0.041 4.299 4.340 -0.000 0.000 0.290 47 L C -0.365 176.541 176.870 0.059 0.000 1.247 47 L CA 0.648 55.518 54.840 0.050 0.000 0.876 47 L CB 0.166 42.281 42.059 0.093 0.000 1.123 47 L HN 0.494 nan 8.230 nan 0.000 0.505 48 I N 5.539 126.169 120.570 0.099 0.000 2.412 48 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 48 I C 0.456 176.648 176.117 0.123 0.000 1.063 48 I CA -0.574 60.777 61.300 0.086 0.000 1.193 48 I CB 0.231 38.270 38.000 0.066 0.000 1.370 48 I HN 0.593 nan 8.210 nan 0.000 0.479 49 A N 7.717 130.608 122.820 0.119 0.000 2.274 49 A HA 0.767 5.087 4.320 -0.000 0.000 0.309 49 A C -0.246 177.376 177.584 0.063 0.000 1.226 49 A CA -0.424 51.685 52.037 0.120 0.000 0.853 49 A CB 0.766 19.856 19.000 0.150 0.000 1.146 49 A HN 0.665 nan 8.150 nan 0.000 0.518 50 L N 2.582 123.834 121.223 0.048 0.000 2.325 50 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 50 L C -0.168 176.696 176.870 -0.011 0.000 1.023 50 L CA -0.952 53.903 54.840 0.024 0.000 0.811 50 L CB 1.722 43.800 42.059 0.032 0.000 1.249 50 L HN 0.934 nan 8.230 nan 0.000 0.431 51 N N 2.557 121.243 118.700 -0.024 0.000 2.487 51 N HA 0.476 5.216 4.740 -0.000 0.000 0.292 51 N C -0.225 175.247 175.510 -0.062 0.000 1.108 51 N CA -0.783 52.229 53.050 -0.063 0.000 0.956 51 N CB 0.864 39.310 38.487 -0.069 0.000 1.176 51 N HN 0.418 nan 8.380 nan 0.000 0.484 52 L N 0.285 121.464 121.223 -0.073 0.000 2.424 52 L HA -0.221 4.119 4.340 -0.000 0.000 0.283 52 L C 1.676 178.487 176.870 -0.099 0.000 1.303 52 L CA 1.230 56.032 54.840 -0.064 0.000 0.819 52 L CB -0.263 41.738 42.059 -0.097 0.000 1.066 52 L HN 1.069 nan 8.230 nan 0.000 0.593 53 S N -0.771 114.883 115.700 -0.077 0.000 2.859 53 S HA -0.427 4.043 4.470 -0.000 0.000 0.245 53 S C 1.646 176.230 174.600 -0.027 0.000 1.352 53 S CA 1.852 60.008 58.200 -0.075 0.000 2.857 53 S CB -1.374 61.711 63.200 -0.191 0.000 1.421 53 S HN 0.910 nan 8.310 nan 0.000 0.495 54 E N 1.527 121.710 120.200 -0.029 0.000 2.171 54 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 54 E C 2.086 178.696 176.600 0.017 0.000 0.997 54 E CA 1.559 57.967 56.400 0.014 0.000 0.810 54 E CB -0.590 29.124 29.700 0.023 0.000 0.738 54 E HN 0.765 nan 8.360 nan 0.000 0.467 55 A N 1.277 124.103 122.820 0.010 0.000 1.874 55 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 55 A C 2.199 179.798 177.584 0.025 0.000 1.189 55 A CA 1.126 53.177 52.037 0.022 0.000 0.615 55 A CB -0.477 18.539 19.000 0.026 0.000 0.830 55 A HN 0.231 nan 8.150 nan 0.000 0.443 56 R N -0.141 120.372 120.500 0.021 0.000 2.117 56 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 56 R C 1.841 178.156 176.300 0.025 0.000 1.143 56 R CA 1.571 57.687 56.100 0.026 0.000 0.968 56 R CB -0.351 29.964 30.300 0.025 0.000 0.863 56 R HN 0.488 nan 8.270 nan 0.000 0.444 57 L N 0.122 121.360 121.223 0.025 0.000 2.005 57 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 57 L C 2.539 179.423 176.870 0.023 0.000 1.072 57 L CA 1.376 56.232 54.840 0.027 0.000 0.744 57 L CB -0.869 41.209 42.059 0.032 0.000 0.895 57 L HN 0.139 nan 8.230 nan 0.000 0.433 58 V N 0.502 120.431 119.914 0.025 0.000 2.231 58 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 58 V C 2.472 178.578 176.094 0.020 0.000 1.054 58 V CA 1.949 64.263 62.300 0.024 0.000 1.015 58 V CB -0.406 31.434 31.823 0.028 0.000 0.638 58 V HN 0.274 nan 8.190 nan 0.000 0.444 59 I N -0.043 120.539 120.570 0.020 0.000 2.052 59 I HA -0.378 3.792 4.170 -0.000 0.000 0.235 59 I C 2.647 178.768 176.117 0.006 0.000 1.046 59 I CA 2.520 63.829 61.300 0.014 0.000 1.308 59 I CB -0.578 37.432 38.000 0.018 0.000 1.031 59 I HN 0.326 nan 8.210 nan 0.000 0.395 60 K N 1.165 121.570 120.400 0.009 0.000 2.052 60 K HA -0.332 3.988 4.320 -0.000 0.000 0.215 60 K C 2.079 178.679 176.600 -0.000 0.000 1.053 60 K CA 2.502 58.791 56.287 0.004 0.000 0.934 60 K CB -0.319 32.188 32.500 0.012 0.000 0.717 60 K HN 0.389 nan 8.250 nan 0.000 0.450 61 E N -0.193 120.011 120.200 0.007 0.000 2.058 61 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 61 E C 1.812 178.412 176.600 -0.000 0.000 0.997 61 E CA 1.354 57.758 56.400 0.006 0.000 0.801 61 E CB -0.264 29.444 29.700 0.013 0.000 0.746 61 E HN 0.476 nan 8.360 nan 0.000 0.450 62 A N 1.472 124.292 122.820 -0.001 0.000 1.858 62 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 62 A C 2.290 179.855 177.584 -0.032 0.000 1.190 62 A CA 1.308 53.341 52.037 -0.007 0.000 0.617 62 A CB -0.810 18.190 19.000 0.000 0.000 0.827 62 A HN 0.383 nan 8.150 nan 0.000 0.443 63 L N -0.256 120.942 121.223 -0.042 0.000 2.189 63 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 63 L C 2.448 179.267 176.870 -0.085 0.000 1.097 63 L CA 1.224 56.017 54.840 -0.079 0.000 0.764 63 L CB -0.761 41.260 42.059 -0.063 0.000 0.900 63 L HN 0.295 nan 8.230 nan 0.000 0.436 64 V N -0.202 119.684 119.914 -0.047 0.000 2.251 64 V HA -0.220 3.900 4.120 -0.000 0.000 0.237 64 V C 2.100 178.178 176.094 -0.027 0.000 1.040 64 V CA 1.391 63.671 62.300 -0.033 0.000 1.005 64 V CB -0.401 31.415 31.823 -0.012 0.000 0.645 64 V HN 0.332 nan 8.190 nan 0.000 0.458 65 E N -0.449 119.745 120.200 -0.010 0.000 2.448 65 E HA -0.248 4.102 4.350 -0.000 0.000 0.203 65 E C 2.195 178.800 176.600 0.010 0.000 1.046 65 E CA 0.854 57.258 56.400 0.007 0.000 0.871 65 E CB -0.115 29.594 29.700 0.015 0.000 0.790 65 E HN 0.367 nan 8.360 nan 0.000 0.545 66 R N 0.402 120.882 120.500 -0.034 0.000 2.055 66 R HA 0.032 4.372 4.340 -0.000 0.000 0.221 66 R C 2.235 178.479 176.300 -0.093 0.000 1.154 66 R CA 0.397 56.456 56.100 -0.069 0.000 0.975 66 R CB 0.032 30.212 30.300 -0.199 0.000 0.869 66 R HN -0.043 nan 8.270 nan 0.000 0.437 67 R N 0.960 121.360 120.500 -0.168 0.000 2.261 67 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 67 R C 2.044 178.383 176.300 0.065 0.000 1.141 67 R CA 1.323 57.365 56.100 -0.097 0.000 1.001 67 R CB -0.170 30.080 30.300 -0.083 0.000 0.866 67 R HN 0.199 nan 8.270 nan 0.000 0.468 68 R N -0.279 120.253 120.500 0.053 0.000 2.064 68 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 68 R C 2.045 178.411 176.300 0.110 0.000 1.144 68 R CA 1.845 57.987 56.100 0.070 0.000 0.932 68 R CB -0.373 29.954 30.300 0.046 0.000 0.833 68 R HN 0.193 nan 8.270 nan 0.000 0.429 69 A N -0.651 122.253 122.820 0.141 0.000 2.119 69 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 69 A C 1.414 179.117 177.584 0.199 0.000 1.153 69 A CA 0.541 52.665 52.037 0.145 0.000 0.692 69 A CB -0.407 18.675 19.000 0.137 0.000 0.799 69 A HN 0.385 nan 8.150 nan 0.000 0.458 70 F N -0.052 119.904 119.950 0.010 0.000 2.802 70 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 70 F C 1.565 177.370 175.800 0.008 0.000 1.211 70 F CA 0.905 58.911 58.000 0.009 0.000 1.431 70 F CB 0.062 39.068 39.000 0.010 0.000 1.114 70 F HN 0.203 nan 8.300 nan 0.000 0.567 71 K N -1.835 118.649 120.400 0.141 0.000 2.603 71 K HA 0.159 4.479 4.320 -0.000 0.000 0.216 71 K C 1.764 178.392 176.600 0.047 0.000 1.562 71 K CA -0.128 56.206 56.287 0.078 0.000 1.012 71 K CB 0.622 33.172 32.500 0.083 0.000 1.280 71 K HN 0.016 nan 8.250 nan 0.000 0.620 72 R N 0.863 121.393 120.500 0.049 0.000 2.148 72 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 72 R C 1.606 177.915 176.300 0.014 0.000 1.088 72 R CA 1.667 57.786 56.100 0.031 0.000 0.985 72 R CB 0.035 30.356 30.300 0.035 0.000 0.880 72 R HN 0.049 nan 8.270 nan 0.000 0.451 73 S N -0.373 115.330 115.700 0.004 0.000 2.572 73 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 73 S C 1.417 175.998 174.600 -0.031 0.000 0.963 73 S CA -0.410 57.778 58.200 -0.021 0.000 0.939 73 S CB 0.683 63.857 63.200 -0.043 0.000 0.804 73 S HN 0.079 nan 8.310 nan 0.000 0.480 74 Q N 1.781 121.574 119.800 -0.012 0.000 2.250 74 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 74 Q C 1.639 177.636 176.000 -0.005 0.000 0.941 74 Q CA 0.634 56.431 55.803 -0.011 0.000 0.872 74 Q CB -0.085 28.661 28.738 0.013 0.000 0.965 74 Q HN 0.561 nan 8.270 nan 0.000 0.480 75 K N 0.711 121.111 120.400 0.001 0.000 2.044 75 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 75 K C 1.198 177.796 176.600 -0.003 0.000 1.049 75 K CA 1.101 57.389 56.287 0.002 0.000 0.927 75 K CB 0.164 32.667 32.500 0.004 0.000 0.713 75 K HN -0.007 nan 8.250 nan 0.000 0.443 119 R N 1.632 122.080 120.500 -0.086 0.000 2.458 119 R HA -0.386 3.954 4.340 -0.000 0.000 0.159 119 R C 1.614 177.823 176.300 -0.152 0.000 0.706 119 R CA 2.870 58.851 56.100 -0.197 0.000 0.189 119 R CB -0.709 29.204 30.300 -0.646 0.000 0.585 119 R HN 0.617 nan 8.270 nan 0.000 0.225 120 E N 0.042 120.140 120.200 -0.169 0.000 2.265 120 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 120 E C 1.721 178.283 176.600 -0.063 0.000 0.996 120 E CA 1.291 57.625 56.400 -0.109 0.000 0.832 120 E CB 0.108 29.745 29.700 -0.105 0.000 0.756 120 E HN 0.418 nan 8.360 nan 0.000 0.491 121 K N 0.207 120.575 120.400 -0.054 0.000 2.098 121 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 121 K C 2.083 178.671 176.600 -0.020 0.000 1.051 121 K CA 0.819 57.089 56.287 -0.030 0.000 0.957 121 K CB -0.019 32.468 32.500 -0.021 0.000 0.738 121 K HN 0.088 nan 8.250 nan 0.000 0.447 122 E N 1.068 121.256 120.200 -0.019 0.000 2.209 122 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 122 E C 1.899 178.495 176.600 -0.006 0.000 0.993 122 E CA 0.514 56.911 56.400 -0.005 0.000 0.819 122 E CB 0.167 29.871 29.700 0.006 0.000 0.745 122 E HN 0.105 nan 8.360 nan 0.000 0.477 123 L N 1.320 122.533 121.223 -0.016 0.000 1.963 123 L HA -0.263 4.077 4.340 -0.000 0.000 0.220 123 L C 2.247 179.115 176.870 -0.003 0.000 1.076 123 L CA 2.472 57.306 54.840 -0.009 0.000 0.772 123 L CB -1.259 40.789 42.059 -0.019 0.000 0.892 123 L HN 0.317 nan 8.230 nan 0.000 0.435 124 E N -1.498 118.698 120.200 -0.007 0.000 2.208 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 124 E C 2.122 178.721 176.600 -0.002 0.000 0.988 124 E CA 1.085 57.483 56.400 -0.004 0.000 0.828 124 E CB -0.329 29.368 29.700 -0.006 0.000 0.763 124 E HN 0.365 nan 8.360 nan 0.000 0.478 125 S N 0.767 116.466 115.700 -0.003 0.000 2.383 125 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 125 S C 1.915 176.514 174.600 -0.001 0.000 1.030 125 S CA 0.983 59.182 58.200 -0.001 0.000 1.002 125 S CB -0.179 63.022 63.200 0.001 0.000 0.829 125 S HN 0.318 nan 8.310 nan 0.000 0.467 126 I N 0.872 121.443 120.570 0.001 0.000 2.429 126 I HA -0.049 4.121 4.170 -0.000 0.000 0.247 126 I C 1.969 178.084 176.117 -0.002 0.000 1.099 126 I CA 0.857 62.157 61.300 0.000 0.000 1.422 126 I CB -0.391 37.612 38.000 0.006 0.000 1.112 126 I HN 0.202 nan 8.210 nan 0.000 0.430 127 D N 0.724 121.125 120.400 0.001 0.000 2.254 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 127 D C 2.107 178.406 176.300 -0.001 0.000 0.998 127 D CA 1.205 55.206 54.000 0.001 0.000 0.885 127 D CB -0.034 40.767 40.800 0.003 0.000 0.915 127 D HN 0.186 nan 8.370 nan 0.000 0.460 128 V N 0.610 120.523 119.914 -0.003 0.000 2.278 128 V HA -0.146 3.974 4.120 -0.000 0.000 0.238 128 V C 2.324 178.412 176.094 -0.011 0.000 1.039 128 V CA 0.649 62.947 62.300 -0.003 0.000 1.017 128 V CB -0.601 31.221 31.823 -0.002 0.000 0.657 128 V HN 0.125 nan 8.190 nan 0.000 0.462 129 L N -0.086 121.128 121.223 -0.015 0.000 2.283 129 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 129 L C 1.956 178.800 176.870 -0.043 0.000 1.104 129 L CA 1.761 56.583 54.840 -0.030 0.000 0.772 129 L CB -0.787 41.256 42.059 -0.028 0.000 0.899 129 L HN 0.238 nan 8.230 nan 0.000 0.439 130 L N -0.879 120.327 121.223 -0.028 0.000 2.034 130 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 130 L C 1.603 178.457 176.870 -0.026 0.000 1.074 130 L CA 0.929 55.752 54.840 -0.028 0.000 0.748 130 L CB -0.367 41.685 42.059 -0.013 0.000 0.905 130 L HN 0.203 nan 8.230 nan 0.000 0.439 131 E N 0.250 120.443 120.200 -0.012 0.000 2.441 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.210 131 E C 0.732 177.334 176.600 0.002 0.000 1.306 131 E CA -0.016 56.384 56.400 -0.000 0.000 1.307 131 E CB 0.130 29.834 29.700 0.007 0.000 1.297 131 E HN 0.510 nan 8.360 nan 0.000 0.440 132 Q N -1.571 118.216 119.800 -0.021 0.000 2.546 132 Q HA 0.009 4.349 4.340 -0.000 0.000 0.226 132 Q C 1.718 177.651 176.000 -0.112 0.000 0.769 132 Q CA 0.931 56.719 55.803 -0.025 0.000 0.954 132 Q CB 0.617 29.335 28.738 -0.034 0.000 1.319 132 Q HN 0.323 nan 8.270 nan 0.000 0.534 133 T N -1.529 112.898 114.554 -0.212 0.000 2.971 133 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 133 T C 0.957 175.503 174.700 -0.258 0.000 1.022 133 T CA 0.033 61.860 62.100 -0.455 0.000 0.980 133 T CB 0.346 68.933 68.868 -0.469 0.000 1.044 133 T HN -0.104 nan 8.240 nan 0.000 0.501 134 T N 1.601 116.085 114.554 -0.117 0.000 2.899 134 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 134 T C 1.539 176.237 174.700 -0.004 0.000 1.004 134 T CA -0.076 61.993 62.100 -0.051 0.000 1.043 134 T CB 1.204 70.053 68.868 -0.033 0.000 1.013 134 T HN 0.293 nan 8.240 nan 0.000 0.518 135 G N -0.181 108.626 108.800 0.013 0.000 2.776 135 G HA2 0.272 4.231 3.960 -0.000 0.000 0.209 135 G HA3 0.272 4.231 3.960 -0.000 0.000 0.209 135 G C 1.383 176.298 174.900 0.025 0.000 1.145 135 G CA 0.365 45.484 45.100 0.031 0.000 0.791 135 G HN 1.241 nan 8.290 nan 0.000 0.530 136 G N 1.218 110.027 108.800 0.015 0.000 2.343 136 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.264 136 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.264 136 G C 1.264 176.171 174.900 0.012 0.000 0.989 136 G CA 1.100 46.208 45.100 0.013 0.000 0.627 136 G HN 0.890 nan 8.290 nan 0.000 0.549 137 N N 0.238 118.946 118.700 0.013 0.000 2.205 137 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 137 N C 0.526 176.040 175.510 0.007 0.000 1.128 137 N CA -0.000 53.056 53.050 0.010 0.000 0.867 137 N CB -0.337 38.158 38.487 0.012 0.000 0.996 137 N HN 0.264 nan 8.380 nan 0.000 0.503 138 N N 2.211 120.915 118.700 0.007 0.000 3.115 138 N HA -0.039 4.701 4.740 -0.000 0.000 0.305 138 N C 1.229 176.740 175.510 0.001 0.000 1.305 138 N CA 0.050 53.102 53.050 0.004 0.000 1.154 138 N CB 0.293 38.782 38.487 0.003 0.000 1.454 138 N HN 0.413 nan 8.380 nan 0.000 0.551 139 K N 0.439 120.838 120.400 -0.000 0.000 2.163 139 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 139 K C 0.705 177.301 176.600 -0.006 0.000 1.048 139 K CA 1.980 58.266 56.287 -0.002 0.000 0.928 139 K CB 0.041 32.539 32.500 -0.004 0.000 0.716 139 K HN 0.134 nan 8.250 nan 0.000 0.459 140 D N 0.448 120.842 120.400 -0.011 0.000 2.084 140 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 140 D C 1.953 178.246 176.300 -0.011 0.000 0.981 140 D CA 1.357 55.346 54.000 -0.019 0.000 0.841 140 D CB -0.772 40.014 40.800 -0.023 0.000 0.997 140 D HN 0.234 nan 8.370 nan 0.000 0.454 141 L N 1.060 122.281 121.223 -0.004 0.000 2.151 141 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 141 L C 1.751 178.625 176.870 0.007 0.000 1.084 141 L CA 1.809 56.650 54.840 0.002 0.000 0.764 141 L CB -0.258 41.801 42.059 0.000 0.000 0.891 141 L HN -0.043 nan 8.230 nan 0.000 0.435 142 K N -1.341 119.063 120.400 0.007 0.000 2.067 142 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 142 K C 1.897 178.510 176.600 0.023 0.000 1.048 142 K CA 0.905 57.200 56.287 0.013 0.000 0.954 142 K CB -0.327 32.179 32.500 0.009 0.000 0.737 142 K HN 0.279 nan 8.250 nan 0.000 0.444 143 N N 0.796 119.505 118.700 0.014 0.000 2.272 143 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 143 N C 1.380 176.910 175.510 0.034 0.000 1.014 143 N CA 1.301 54.362 53.050 0.018 0.000 0.870 143 N CB 0.003 38.485 38.487 -0.009 0.000 0.975 143 N HN 0.179 nan 8.380 nan 0.000 0.433 144 T N 0.475 115.045 114.554 0.026 0.000 2.978 144 T HA 0.079 4.429 4.350 -0.000 0.000 0.262 144 T C 1.866 176.627 174.700 0.100 0.000 1.063 144 T CA 0.344 62.476 62.100 0.053 0.000 1.140 144 T CB 0.155 69.034 68.868 0.017 0.000 0.886 144 T HN 0.073 nan 8.240 nan 0.000 0.470 145 M N 1.624 121.263 119.600 0.066 0.000 2.229 145 M HA 0.048 4.528 4.480 -0.000 0.000 0.264 145 M C 2.226 178.573 176.300 0.078 0.000 1.063 145 M CA 1.176 56.513 55.300 0.061 0.000 1.114 145 M CB -0.992 31.629 32.600 0.035 0.000 1.387 145 M HN 0.314 nan 8.290 nan 0.000 0.420 146 Q N -1.411 118.443 119.800 0.091 0.000 2.020 146 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 146 Q C 2.098 178.199 176.000 0.168 0.000 0.974 146 Q CA 1.439 57.305 55.803 0.105 0.000 0.829 146 Q CB -0.678 28.117 28.738 0.094 0.000 0.894 146 Q HN 0.493 nan 8.270 nan 0.000 0.433 147 Y N 2.050 122.371 120.300 0.034 0.000 2.009 147 Y HA -0.312 4.238 4.550 -0.000 0.000 0.260 147 Y C 2.231 178.176 175.900 0.076 0.000 1.118 147 Y CA 1.669 59.763 58.100 -0.010 0.000 1.087 147 Y CB -0.783 37.578 38.460 -0.164 0.000 0.970 147 Y HN -0.013 nan 8.280 nan 0.000 0.481 148 L N -0.473 120.827 121.223 0.128 0.000 2.040 148 L HA -0.433 3.907 4.340 -0.000 0.000 0.228 148 L C 2.706 179.595 176.870 0.031 0.000 1.092 148 L CA 2.448 57.305 54.840 0.028 0.000 0.805 148 L CB -1.151 40.958 42.059 0.084 0.000 0.905 148 L HN 0.464 nan 8.230 nan 0.000 0.443 149 T N -1.065 113.528 114.554 0.065 0.000 2.759 149 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 149 T C 1.739 176.486 174.700 0.077 0.000 1.042 149 T CA 1.832 63.971 62.100 0.064 0.000 1.140 149 T CB -0.147 68.748 68.868 0.045 0.000 0.864 149 T HN 0.315 nan 8.240 nan 0.000 0.455 150 N N -0.188 118.574 118.700 0.103 0.000 2.135 150 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 150 N C 0.828 176.370 175.510 0.054 0.000 1.027 150 N CA 0.992 54.086 53.050 0.073 0.000 0.849 150 N CB -0.183 38.392 38.487 0.147 0.000 1.002 150 N HN 0.396 nan 8.380 nan 0.000 0.425 151 F N 0.953 120.779 119.950 -0.207 0.000 2.663 151 F HA 0.292 4.819 4.527 -0.000 0.000 0.299 151 F C 0.774 176.448 175.800 -0.209 0.000 1.143 151 F CA -0.384 57.470 58.000 -0.244 0.000 1.387 151 F CB -0.293 38.402 39.000 -0.508 0.000 1.019 151 F HN -0.329 nan 8.300 nan 0.000 0.523 152 S N 0.378 116.104 115.700 0.043 0.000 2.548 152 S HA 0.232 4.702 4.470 -0.000 0.000 0.277 152 S C 1.510 176.000 174.600 -0.184 0.000 1.315 152 S CA -0.461 57.698 58.200 -0.068 0.000 1.050 152 S CB 1.461 64.659 63.200 -0.003 0.000 0.918 152 S HN 0.362 nan 8.310 nan 0.000 0.497 153 R N 1.640 121.893 120.500 -0.410 0.000 2.090 153 R HA 0.171 4.511 4.340 -0.000 0.000 0.219 153 R C -0.495 175.611 176.300 -0.323 0.000 1.100 153 R CA 0.861 56.621 56.100 -0.567 0.000 0.991 153 R CB 0.218 29.889 30.300 -1.048 0.000 0.893 153 R HN 0.637 nan 8.270 nan 0.000 0.443 154 F N 0.515 120.404 119.950 -0.102 0.000 2.513 154 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 154 F C -0.055 175.715 175.800 -0.050 0.000 1.118 154 F CA -1.159 56.787 58.000 -0.089 0.000 1.037 154 F CB 1.539 40.502 39.000 -0.061 0.000 1.276 154 F HN -0.262 nan 8.300 nan 0.000 0.446 155 R N 0.716 121.277 120.500 0.101 0.000 3.351 155 R HA 0.289 4.629 4.340 -0.000 0.000 0.296 155 R C -1.397 174.950 176.300 0.077 0.000 1.427 155 R CA -0.341 55.809 56.100 0.083 0.000 1.257 155 R CB -0.434 29.927 30.300 0.103 0.000 1.378 155 R HN 0.382 nan 8.270 nan 0.000 0.610 156 D N 0.333 120.782 120.400 0.081 0.000 2.336 156 D HA 0.007 4.647 4.640 -0.000 0.000 0.248 156 D C 0.336 176.665 176.300 0.048 0.000 1.326 156 D CA -0.529 53.503 54.000 0.053 0.000 0.973 156 D CB 1.628 42.449 40.800 0.035 0.000 1.255 156 D HN -0.144 nan 8.370 nan 0.000 0.558 157 Q N 1.505 121.330 119.800 0.043 0.000 2.345 157 Q HA -0.339 4.001 4.340 -0.000 0.000 0.219 157 Q C 0.793 176.809 176.000 0.027 0.000 1.019 157 Q CA 2.235 58.060 55.803 0.036 0.000 0.966 157 Q CB 0.145 28.899 28.738 0.027 0.000 0.988 157 Q HN 0.652 nan 8.270 nan 0.000 0.419 158 E N -1.664 118.545 120.200 0.016 0.000 2.042 158 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 158 E C 1.997 178.590 176.600 -0.012 0.000 0.974 158 E CA 1.478 57.878 56.400 0.000 0.000 0.806 158 E CB -0.658 29.037 29.700 -0.008 0.000 0.769 158 E HN 0.620 nan 8.360 nan 0.000 0.451 159 T N 0.151 114.694 114.554 -0.018 0.000 2.685 159 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 159 T C 2.091 176.760 174.700 -0.053 0.000 1.034 159 T CA 1.657 63.718 62.100 -0.066 0.000 1.149 159 T CB -0.882 67.958 68.868 -0.045 0.000 0.860 159 T HN 0.042 nan 8.240 nan 0.000 0.449 160 V N 1.457 121.412 119.914 0.068 0.000 2.809 160 V HA 0.145 4.265 4.120 -0.000 0.000 0.256 160 V C 2.982 179.126 176.094 0.083 0.000 1.080 160 V CA 1.263 63.657 62.300 0.158 0.000 1.102 160 V CB -1.442 30.473 31.823 0.152 0.000 0.705 160 V HN 0.672 nan 8.190 nan 0.000 0.475 161 G N -0.036 108.783 108.800 0.033 0.000 2.396 161 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 161 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 161 G C 1.773 176.670 174.900 -0.004 0.000 1.166 161 G CA 0.842 45.952 45.100 0.018 0.000 0.793 161 G HN 0.551 nan 8.290 nan 0.000 0.533 162 A N 0.624 123.423 122.820 -0.035 0.000 1.873 162 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 162 A C 2.623 180.164 177.584 -0.070 0.000 1.193 162 A CA 2.336 54.335 52.037 -0.063 0.000 0.629 162 A CB -0.934 18.005 19.000 -0.102 0.000 0.826 162 A HN 0.340 nan 8.150 nan 0.000 0.447 163 V N 0.463 120.318 119.914 -0.099 0.000 2.231 163 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 163 V C 2.414 178.513 176.094 0.007 0.000 1.058 163 V CA 2.267 64.524 62.300 -0.071 0.000 1.022 163 V CB -0.987 30.863 31.823 0.043 0.000 0.640 163 V HN 0.592 nan 8.190 nan 0.000 0.445 164 I N -0.217 120.374 120.570 0.036 0.000 2.087 164 I HA -0.424 3.746 4.170 -0.000 0.000 0.240 164 I C 2.860 178.986 176.117 0.014 0.000 1.054 164 I CA 2.327 63.648 61.300 0.035 0.000 1.311 164 I CB -0.595 37.426 38.000 0.036 0.000 1.024 164 I HN 0.452 nan 8.210 nan 0.000 0.402 165 Q N 0.106 119.907 119.800 0.001 0.000 2.029 165 Q HA -0.293 4.047 4.340 -0.000 0.000 0.209 165 Q C 2.182 178.178 176.000 -0.006 0.000 0.999 165 Q CA 2.034 57.834 55.803 -0.005 0.000 0.857 165 Q CB -0.522 28.208 28.738 -0.013 0.000 0.926 165 Q HN 0.391 nan 8.270 nan 0.000 0.415 166 L N 0.919 122.133 121.223 -0.016 0.000 1.951 166 L HA -0.249 4.091 4.340 -0.000 0.000 0.222 166 L C 2.076 178.945 176.870 -0.002 0.000 1.078 166 L CA 1.910 56.740 54.840 -0.017 0.000 0.778 166 L CB -0.854 41.185 42.059 -0.033 0.000 0.893 166 L HN 0.265 nan 8.230 nan 0.000 0.436 167 L N -0.607 120.621 121.223 0.008 0.000 2.042 167 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 167 L C 1.324 178.205 176.870 0.019 0.000 1.076 167 L CA 0.977 55.829 54.840 0.020 0.000 0.749 167 L CB -0.966 41.113 42.059 0.033 0.000 0.893 167 L HN 0.204 nan 8.230 nan 0.000 0.432 168 K N 1.434 121.844 120.400 0.017 0.000 2.652 168 K HA 0.016 4.336 4.320 -0.000 0.000 0.239 168 K C 0.844 177.450 176.600 0.009 0.000 1.235 168 K CA 0.681 56.977 56.287 0.014 0.000 1.191 168 K CB -0.371 32.137 32.500 0.012 0.000 1.348 168 K HN 0.515 nan 8.250 nan 0.000 0.239 169 S N -3.552 112.155 115.700 0.011 0.000 2.184 169 S HA -0.109 4.361 4.470 -0.000 0.000 0.253 169 S C 1.471 176.078 174.600 0.011 0.000 0.950 169 S CA 0.205 58.409 58.200 0.008 0.000 1.541 169 S CB -0.308 62.894 63.200 0.003 0.000 1.172 169 S HN 0.285 nan 8.310 nan 0.000 0.577 170 T N -0.168 114.396 114.554 0.017 0.000 2.962 170 T HA 0.351 4.700 4.350 -0.000 0.000 0.270 170 T C 2.006 176.721 174.700 0.026 0.000 1.088 170 T CA 1.687 63.800 62.100 0.021 0.000 1.127 170 T CB -0.915 67.970 68.868 0.027 0.000 0.883 170 T HN 1.722 nan 8.240 nan 0.000 0.493 171 G N 1.134 109.949 108.800 0.025 0.000 2.184 171 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 171 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 171 G C 0.092 175.017 174.900 0.042 0.000 0.975 171 G CA 0.305 45.420 45.100 0.026 0.000 0.642 171 G HN 0.661 nan 8.290 nan 0.000 0.536 172 L N 0.873 122.129 121.223 0.056 0.000 2.482 172 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 172 L C 1.506 178.453 176.870 0.129 0.000 1.228 172 L CA -0.827 54.068 54.840 0.092 0.000 0.827 172 L CB 0.284 42.395 42.059 0.087 0.000 1.099 172 L HN 0.295 nan 8.230 nan 0.000 0.494 173 H N 3.152 122.264 119.070 0.069 0.000 2.815 173 H HA 0.040 4.596 4.556 -0.000 0.000 0.350 173 H C -1.913 173.479 175.328 0.108 0.000 1.080 173 H CA -1.682 54.421 56.048 0.092 0.000 1.433 173 H CB 1.454 31.284 29.762 0.113 0.000 1.432 173 H HN 0.281 nan 8.280 nan 0.000 0.592 174 P HA -0.192 nan 4.420 nan 0.000 0.218 174 P C 1.340 178.848 177.300 0.345 0.000 1.146 174 P CA 1.201 64.432 63.100 0.218 0.000 0.820 174 P CB -0.162 31.590 31.700 0.086 0.000 0.778 175 F N 0.492 120.738 119.950 0.494 0.000 2.186 175 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 175 F C 1.915 177.756 175.800 0.069 0.000 1.090 175 F CA 1.486 59.577 58.000 0.151 0.000 1.307 175 F CB -0.296 38.644 39.000 -0.099 0.000 1.019 175 F HN -0.080 nan 8.300 nan 0.000 0.489 176 E N -0.304 119.991 120.200 0.158 0.000 2.028 176 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 176 E C 2.225 178.816 176.600 -0.016 0.000 0.984 176 E CA 1.480 57.903 56.400 0.037 0.000 0.800 176 E CB -0.429 29.340 29.700 0.115 0.000 0.758 176 E HN 0.197 nan 8.360 nan 0.000 0.448 177 V N 1.651 121.595 119.914 0.050 0.000 2.527 177 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 177 V C 2.179 178.267 176.094 -0.011 0.000 1.081 177 V CA 1.915 64.233 62.300 0.031 0.000 1.092 177 V CB -0.955 30.901 31.823 0.054 0.000 0.673 177 V HN 0.329 nan 8.190 nan 0.000 0.470 178 A N -0.926 121.853 122.820 -0.067 0.000 1.843 178 A HA -0.129 4.191 4.320 -0.000 0.000 0.213 178 A C 2.214 179.696 177.584 -0.169 0.000 1.202 178 A CA 1.109 53.074 52.037 -0.120 0.000 0.607 178 A CB -0.485 18.407 19.000 -0.181 0.000 0.847 178 A HN 0.448 nan 8.150 nan 0.000 0.445 179 Q N 0.092 119.719 119.800 -0.287 0.000 2.077 179 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 179 Q C 2.136 178.069 176.000 -0.111 0.000 0.989 179 Q CA 1.462 57.118 55.803 -0.245 0.000 0.853 179 Q CB -0.688 27.868 28.738 -0.304 0.000 0.907 179 Q HN 0.698 nan 8.270 nan 0.000 0.418 180 L N -0.393 120.790 121.223 -0.067 0.000 2.191 180 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 180 L C 2.215 179.095 176.870 0.017 0.000 1.103 180 L CA 1.081 55.914 54.840 -0.012 0.000 0.769 180 L CB -0.729 41.336 42.059 0.009 0.000 0.908 180 L HN 0.293 nan 8.230 nan 0.000 0.438 181 G N -0.282 108.521 108.800 0.005 0.000 2.424 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 181 G C 1.600 176.458 174.900 -0.071 0.000 1.202 181 G CA 0.773 45.899 45.100 0.044 0.000 0.793 181 G HN 0.476 nan 8.290 nan 0.000 0.534 182 S N -0.297 115.331 115.700 -0.121 0.000 2.603 182 S HA 0.328 4.798 4.470 -0.000 0.000 0.220 182 S C 0.658 175.198 174.600 -0.101 0.000 0.967 182 S CA -0.088 58.015 58.200 -0.161 0.000 0.920 182 S CB -0.038 63.082 63.200 -0.132 0.000 0.773 182 S HN 0.132 nan 8.310 nan 0.000 0.529 183 L N 2.188 123.374 121.223 -0.061 0.000 2.298 183 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 183 L C 0.079 176.947 176.870 -0.004 0.000 1.013 183 L CA -0.862 53.962 54.840 -0.026 0.000 0.824 183 L CB 1.454 43.499 42.059 -0.024 0.000 1.221 183 L HN 0.172 nan 8.230 nan 0.000 0.418 184 A N 3.329 126.150 122.820 0.002 0.000 2.484 184 A HA 0.344 4.663 4.320 -0.000 0.000 0.268 184 A C -0.313 177.281 177.584 0.016 0.000 1.114 184 A CA 0.046 52.091 52.037 0.014 0.000 0.780 184 A CB -0.261 18.744 19.000 0.008 0.000 1.061 184 A HN 0.762 nan 8.150 nan 0.000 0.505 185 C N 2.859 122.171 119.300 0.021 0.000 2.535 185 C HA 0.455 4.915 4.460 -0.000 0.000 0.319 185 C C 0.723 175.722 174.990 0.015 0.000 1.171 185 C CA -0.756 58.272 59.018 0.016 0.000 1.394 185 C CB 1.421 29.170 27.740 0.015 0.000 1.990 185 C HN 1.017 nan 8.230 nan 0.000 0.466 186 D N 1.249 121.656 120.400 0.012 0.000 2.648 186 D HA 0.045 4.685 4.640 -0.000 0.000 0.261 186 D C 0.511 176.816 176.300 0.008 0.000 1.261 186 D CA 0.913 54.918 54.000 0.009 0.000 1.011 186 D CB -0.320 40.484 40.800 0.007 0.000 1.092 186 D HN 0.555 nan 8.370 nan 0.000 0.417 187 T N 1.095 115.653 114.554 0.008 0.000 2.900 187 T HA 0.277 4.627 4.350 -0.000 0.000 0.307 187 T C 1.207 175.913 174.700 0.009 0.000 1.065 187 T CA -0.040 62.065 62.100 0.007 0.000 1.105 187 T CB 1.422 70.294 68.868 0.007 0.000 0.979 187 T HN 0.147 nan 8.240 nan 0.000 0.544 188 A N 1.014 123.839 122.820 0.009 0.000 2.070 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 188 A C 2.077 179.668 177.584 0.011 0.000 1.159 188 A CA 1.315 53.358 52.037 0.010 0.000 0.656 188 A CB -0.517 18.489 19.000 0.009 0.000 0.800 188 A HN 0.940 nan 8.150 nan 0.000 0.453 189 D N -0.218 120.188 120.400 0.010 0.000 2.081 189 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 189 D C 1.878 178.185 176.300 0.012 0.000 0.986 189 D CA 1.559 55.565 54.000 0.010 0.000 0.837 189 D CB -0.327 40.478 40.800 0.009 0.000 0.985 189 D HN 0.602 nan 8.370 nan 0.000 0.448 190 E N 0.183 120.389 120.200 0.011 0.000 2.108 190 E HA -0.283 4.067 4.350 -0.000 0.000 0.203 190 E C 1.869 178.477 176.600 0.014 0.000 1.022 190 E CA 1.699 58.106 56.400 0.012 0.000 0.823 190 E CB -0.159 29.548 29.700 0.012 0.000 0.744 190 E HN 0.279 nan 8.360 nan 0.000 0.456 191 A N 1.490 124.318 122.820 0.013 0.000 1.824 191 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 191 A C 1.971 179.566 177.584 0.017 0.000 1.209 191 A CA 1.758 53.804 52.037 0.014 0.000 0.614 191 A CB -0.551 18.457 19.000 0.015 0.000 0.852 191 A HN 0.148 nan 8.150 nan 0.000 0.447 192 K N -0.255 120.156 120.400 0.017 0.000 2.448 192 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 192 K C 1.710 178.322 176.600 0.019 0.000 1.045 192 K CA 1.694 57.992 56.287 0.019 0.000 0.933 192 K CB -0.640 31.870 32.500 0.017 0.000 0.755 192 K HN 0.596 nan 8.250 nan 0.000 0.481 193 T N 1.065 115.630 114.554 0.018 0.000 2.925 193 T HA 0.107 4.457 4.350 -0.000 0.000 0.245 193 T C 1.861 176.574 174.700 0.021 0.000 1.025 193 T CA 0.238 62.348 62.100 0.017 0.000 1.149 193 T CB 0.076 68.953 68.868 0.015 0.000 0.866 193 T HN 0.089 nan 8.240 nan 0.000 0.437 194 L N 0.539 121.774 121.223 0.021 0.000 2.465 194 L HA 0.263 4.603 4.340 -0.000 0.000 0.224 194 L C 0.624 177.514 176.870 0.033 0.000 1.145 194 L CA 0.971 55.826 54.840 0.024 0.000 0.834 194 L CB -0.204 41.867 42.059 0.018 0.000 0.944 194 L HN 0.235 nan 8.230 nan 0.000 0.451 195 I N 0.953 121.543 120.570 0.033 0.000 2.925 195 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 195 I C -1.459 174.686 176.117 0.046 0.000 1.413 195 I CA -1.031 60.298 61.300 0.048 0.000 0.932 195 I CB 1.244 39.264 38.000 0.033 0.000 1.873 195 I HN -0.147 nan 8.210 nan 0.000 0.619 196 P HA -0.142 nan 4.420 nan 0.000 0.227 196 P C 1.149 178.466 177.300 0.028 0.000 1.145 196 P CA 1.170 64.287 63.100 0.028 0.000 0.769 196 P CB 0.321 32.034 31.700 0.021 0.000 0.769 197 S N -0.100 115.625 115.700 0.042 0.000 2.357 197 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 197 S C 1.900 176.524 174.600 0.040 0.000 1.031 197 S CA 0.718 58.941 58.200 0.037 0.000 0.982 197 S CB -0.875 62.360 63.200 0.058 0.000 0.853 197 S HN 0.126 nan 8.310 nan 0.000 0.458 198 L N 1.578 122.828 121.223 0.045 0.000 1.924 198 L HA -0.265 4.075 4.340 -0.000 0.000 0.237 198 L C 1.851 178.739 176.870 0.031 0.000 1.090 198 L CA 1.288 56.152 54.840 0.040 0.000 0.829 198 L CB -0.994 41.087 42.059 0.036 0.000 0.903 198 L HN 0.282 nan 8.230 nan 0.000 0.430 199 N N -1.052 117.663 118.700 0.025 0.000 3.662 199 N HA -0.301 4.439 4.740 -0.000 0.000 0.214 199 N C 0.992 176.513 175.510 0.019 0.000 0.173 199 N CA 2.549 55.611 53.050 0.020 0.000 3.089 199 N CB -1.314 37.184 38.487 0.018 0.000 1.212 199 N HN 0.563 nan 8.380 nan 0.000 0.333 200 N N 1.059 119.771 118.700 0.020 0.000 2.322 200 N HA 0.102 4.842 4.740 -0.000 0.000 0.181 200 N C 1.181 176.704 175.510 0.021 0.000 1.088 200 N CA 0.188 53.249 53.050 0.019 0.000 0.885 200 N CB 0.356 38.854 38.487 0.017 0.000 1.013 200 N HN 0.455 nan 8.380 nan 0.000 0.472 201 K N 1.035 121.451 120.400 0.027 0.000 2.032 201 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 201 K C 0.968 177.584 176.600 0.026 0.000 1.048 201 K CA 0.934 57.239 56.287 0.031 0.000 0.927 201 K CB 0.572 33.097 32.500 0.042 0.000 0.712 201 K HN 0.172 nan 8.250 nan 0.000 0.441 202 I N 0.578 121.162 120.570 0.024 0.000 2.647 202 I HA 0.070 4.240 4.170 -0.000 0.000 0.295 202 I C -0.433 175.694 176.117 0.016 0.000 1.078 202 I CA -0.811 60.501 61.300 0.020 0.000 1.048 202 I CB 2.055 40.067 38.000 0.021 0.000 1.239 202 I HN 0.115 nan 8.210 nan 0.000 0.421 203 S N 4.510 120.218 115.700 0.013 0.000 2.584 203 S HA 0.088 4.558 4.470 -0.000 0.000 0.270 203 S C 0.705 175.311 174.600 0.010 0.000 1.346 203 S CA -0.316 57.891 58.200 0.011 0.000 1.018 203 S CB 0.926 64.131 63.200 0.009 0.000 0.899 203 S HN 0.685 nan 8.310 nan 0.000 0.542 204 D N 1.522 121.927 120.400 0.009 0.000 2.097 204 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 204 D C 1.166 177.470 176.300 0.007 0.000 0.989 204 D CA 1.491 55.496 54.000 0.008 0.000 0.827 204 D CB -0.354 40.451 40.800 0.008 0.000 0.966 204 D HN 0.624 nan 8.370 nan 0.000 0.456 205 D N 1.139 121.542 120.400 0.005 0.000 2.095 205 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 205 D C 2.016 178.319 176.300 0.004 0.000 0.990 205 D CA 0.790 54.792 54.000 0.004 0.000 0.836 205 D CB -0.328 40.473 40.800 0.003 0.000 0.979 205 D HN 0.122 nan 8.370 nan 0.000 0.447 206 E N 0.453 120.656 120.200 0.004 0.000 2.068 206 E HA -0.208 4.142 4.350 -0.000 0.000 0.207 206 E C 2.247 178.850 176.600 0.005 0.000 1.032 206 E CA 0.703 57.105 56.400 0.004 0.000 0.839 206 E CB -0.571 29.133 29.700 0.006 0.000 0.758 206 E HN 0.174 nan 8.360 nan 0.000 0.457 207 L N 1.489 122.717 121.223 0.008 0.000 2.081 207 L HA -0.187 4.152 4.340 -0.000 0.000 0.212 207 L C 2.104 178.979 176.870 0.008 0.000 1.080 207 L CA 2.110 56.956 54.840 0.010 0.000 0.754 207 L CB -0.539 41.528 42.059 0.013 0.000 0.893 207 L HN 0.108 nan 8.230 nan 0.000 0.433 208 E N -0.802 119.401 120.200 0.006 0.000 2.072 208 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 208 E C 2.297 178.898 176.600 0.001 0.000 0.982 208 E CA 0.792 57.194 56.400 0.004 0.000 0.803 208 E CB -0.008 29.694 29.700 0.004 0.000 0.755 208 E HN 0.478 nan 8.360 nan 0.000 0.453 209 R N 0.339 120.839 120.500 -0.001 0.000 2.097 209 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 209 R C 2.465 178.761 176.300 -0.008 0.000 1.135 209 R CA 1.956 58.053 56.100 -0.005 0.000 0.934 209 R CB -0.573 29.724 30.300 -0.005 0.000 0.846 209 R HN 0.254 nan 8.270 nan 0.000 0.431 210 I N 1.033 121.600 120.570 -0.005 0.000 2.113 210 I HA -0.375 3.795 4.170 -0.000 0.000 0.242 210 I C 2.351 178.464 176.117 -0.006 0.000 1.064 210 I CA 1.599 62.895 61.300 -0.006 0.000 1.320 210 I CB -0.566 37.435 38.000 0.002 0.000 1.028 210 I HN 0.176 nan 8.210 nan 0.000 0.406 211 L N 0.491 121.715 121.223 0.002 0.000 2.081 211 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 211 L C 2.598 179.467 176.870 -0.002 0.000 1.080 211 L CA 1.658 56.502 54.840 0.007 0.000 0.754 211 L CB -0.618 41.446 42.059 0.010 0.000 0.893 211 L HN 0.216 nan 8.230 nan 0.000 0.433 212 K N -0.641 119.754 120.400 -0.009 0.000 2.002 212 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 212 K C 2.110 178.693 176.600 -0.029 0.000 1.048 212 K CA 1.207 57.484 56.287 -0.015 0.000 0.930 212 K CB -0.234 32.257 32.500 -0.015 0.000 0.714 212 K HN 0.197 nan 8.250 nan 0.000 0.438 213 E N 0.996 121.174 120.200 -0.036 0.000 2.070 213 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 213 E C 2.083 178.630 176.600 -0.088 0.000 1.004 213 E CA 0.952 57.316 56.400 -0.060 0.000 0.805 213 E CB -0.168 29.498 29.700 -0.057 0.000 0.744 213 E HN 0.189 nan 8.360 nan 0.000 0.451 214 L N 1.086 122.273 121.223 -0.061 0.000 2.042 214 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 214 L C 2.506 179.352 176.870 -0.040 0.000 1.076 214 L CA 2.053 56.861 54.840 -0.055 0.000 0.749 214 L CB -1.560 40.525 42.059 0.043 0.000 0.893 214 L HN 0.168 nan 8.230 nan 0.000 0.432 215 S N -1.448 114.243 115.700 -0.015 0.000 2.515 215 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 215 S C 1.539 176.117 174.600 -0.038 0.000 0.987 215 S CA 0.407 58.605 58.200 -0.004 0.000 0.936 215 S CB -0.097 63.103 63.200 0.000 0.000 0.766 215 S HN 0.427 nan 8.310 nan 0.000 0.528 216 N N 2.268 120.924 118.700 -0.073 0.000 2.244 216 N HA 0.231 4.971 4.740 -0.000 0.000 0.189 216 N C 1.757 177.189 175.510 -0.131 0.000 1.047 216 N CA 1.200 54.200 53.050 -0.083 0.000 0.870 216 N CB -0.679 37.762 38.487 -0.077 0.000 1.041 216 N HN 0.328 nan 8.380 nan 0.000 0.448 217 L N 1.549 122.649 121.223 -0.204 0.000 2.270 217 L HA -0.123 4.217 4.340 -0.000 0.000 0.217 217 L C 0.931 177.576 176.870 -0.376 0.000 1.107 217 L CA 0.607 55.263 54.840 -0.306 0.000 0.772 217 L CB -0.741 41.056 42.059 -0.437 0.000 0.902 217 L HN 0.292 nan 8.230 nan 0.000 0.439 218 E N 1.742 121.771 120.200 -0.286 0.000 2.395 218 E HA -0.061 4.289 4.350 -0.000 0.000 0.237 218 E C 0.066 176.658 176.600 -0.013 0.000 1.254 218 E CA -0.298 56.080 56.400 -0.036 0.000 0.965 218 E CB 0.028 29.774 29.700 0.076 0.000 1.068 218 E HN 0.124 nan 8.360 nan 0.000 0.471 219 T N 3.333 117.899 114.554 0.020 0.000 2.836 219 T HA -0.065 4.285 4.350 -0.000 0.000 0.343 219 T C 0.465 175.103 174.700 -0.103 0.000 1.081 219 T CA 0.238 62.320 62.100 -0.031 0.000 1.126 219 T CB 0.354 69.223 68.868 0.002 0.000 1.060 219 T HN 0.487 nan 8.240 nan 0.000 0.536 220 L N 1.203 122.373 121.223 -0.089 0.000 2.635 220 L HA 0.697 5.037 4.340 -0.000 0.000 0.250 220 L C -1.025 175.792 176.870 -0.089 0.000 1.117 220 L CA -0.674 54.113 54.840 -0.089 0.000 0.834 220 L CB 0.869 42.920 42.059 -0.014 0.000 1.544 220 L HN 0.521 nan 8.230 nan 0.000 0.511 221 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 221 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758