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 1ht2_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.713 174.700 0.021 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 2 T N 1.414 115.974 114.554 0.010 0.000 3.548 2 T HA 0.496 4.846 4.350 -0.000 0.000 0.329 2 T C -1.008 173.703 174.700 0.018 0.000 0.960 2 T CA -0.483 61.629 62.100 0.020 0.000 1.041 2 T CB 0.306 69.203 68.868 0.049 0.000 1.065 2 T HN 0.735 nan 8.240 nan 0.000 0.459 3 I N 3.157 123.731 120.570 0.007 0.000 2.404 3 I HA 0.681 4.851 4.170 -0.000 0.000 0.293 3 I C -0.499 175.631 176.117 0.022 0.000 0.992 3 I CA -1.148 60.163 61.300 0.018 0.000 1.149 3 I CB 1.872 39.880 38.000 0.014 0.000 1.315 3 I HN 0.300 nan 8.210 nan 0.000 0.446 4 V N 3.926 123.858 119.914 0.029 0.000 2.656 4 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 4 V C -0.362 175.749 176.094 0.028 0.000 1.051 4 V CA -0.625 61.689 62.300 0.023 0.000 0.893 4 V CB 1.819 33.653 31.823 0.018 0.000 0.999 4 V HN 0.735 nan 8.190 nan 0.000 0.426 5 S N 2.666 118.384 115.700 0.030 0.000 2.594 5 S HA 0.837 5.307 4.470 -0.000 0.000 0.296 5 S C -1.155 173.467 174.600 0.036 0.000 1.124 5 S CA -0.390 57.833 58.200 0.038 0.000 1.011 5 S CB 1.545 64.774 63.200 0.049 0.000 1.016 5 S HN 0.593 nan 8.310 nan 0.000 0.485 6 V N 5.513 125.450 119.914 0.038 0.000 2.577 6 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 6 V C -0.134 175.992 176.094 0.054 0.000 1.042 6 V CA -0.834 61.488 62.300 0.037 0.000 0.872 6 V CB 1.801 33.636 31.823 0.021 0.000 0.998 6 V HN 0.841 nan 8.190 nan 0.000 0.423 7 R N 4.148 124.685 120.500 0.062 0.000 2.460 7 R HA 0.851 5.191 4.340 -0.000 0.000 0.303 7 R C -0.591 175.749 176.300 0.066 0.000 0.968 7 R CA -0.680 55.473 56.100 0.089 0.000 0.889 7 R CB 1.464 31.832 30.300 0.114 0.000 1.123 7 R HN 0.869 nan 8.270 nan 0.000 0.455 8 R N 3.426 123.963 120.500 0.062 0.000 2.736 8 R HA 0.078 4.418 4.340 -0.000 0.000 0.250 8 R C -1.327 174.966 176.300 -0.012 0.000 1.098 8 R CA -0.546 55.567 56.100 0.021 0.000 0.978 8 R CB 0.788 31.083 30.300 -0.009 0.000 1.263 8 R HN 0.853 nan 8.270 nan 0.000 0.460 9 N N 2.498 121.187 118.700 -0.018 0.000 2.667 9 N HA -0.190 4.550 4.740 -0.000 0.000 0.263 9 N C 0.535 176.043 175.510 -0.003 0.000 1.038 9 N CA 1.862 54.887 53.050 -0.042 0.000 0.749 9 N CB -1.130 37.285 38.487 -0.120 0.000 0.892 9 N HN 1.130 nan 8.380 nan 0.000 0.546 10 G N -0.898 107.840 108.800 -0.103 0.000 2.233 10 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.270 10 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.270 10 G C -0.213 174.193 174.900 -0.822 0.000 1.011 10 G CA 1.157 45.888 45.100 -0.615 0.000 0.762 10 G HN 0.865 nan 8.290 nan 0.000 0.511 11 H N -1.998 116.800 119.070 -0.452 0.000 2.768 11 H HA 0.766 5.322 4.556 -0.000 0.000 0.371 11 H C -0.516 174.800 175.328 -0.020 0.000 1.151 11 H CA -0.379 55.533 56.048 -0.227 0.000 1.165 11 H CB 2.455 32.135 29.762 -0.137 0.000 1.722 11 H HN 0.506 nan 8.280 nan 0.000 0.543 12 V N 3.462 123.472 119.914 0.160 0.000 2.655 12 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 12 V C -1.230 174.929 176.094 0.107 0.000 1.082 12 V CA -0.568 61.823 62.300 0.153 0.000 0.899 12 V CB 1.404 33.348 31.823 0.201 0.000 1.014 12 V HN 0.741 nan 8.190 nan 0.000 0.429 13 V N 5.325 125.287 119.914 0.080 0.000 3.046 13 V HA 0.778 4.898 4.120 -0.000 0.000 0.316 13 V C -0.815 175.308 176.094 0.049 0.000 1.104 13 V CA -0.761 61.573 62.300 0.057 0.000 1.006 13 V CB 2.278 34.124 31.823 0.039 0.000 1.058 13 V HN 0.757 nan 8.190 nan 0.000 0.440 14 I N 2.403 122.998 120.570 0.043 0.000 2.512 14 I HA 0.786 4.956 4.170 -0.000 0.000 0.287 14 I C -0.246 175.892 176.117 0.036 0.000 1.069 14 I CA -0.731 60.596 61.300 0.045 0.000 1.056 14 I CB 1.893 39.929 38.000 0.060 0.000 1.229 14 I HN 1.008 nan 8.210 nan 0.000 0.429 15 A N 4.605 127.443 122.820 0.030 0.000 2.353 15 A HA 0.874 5.194 4.320 -0.000 0.000 0.299 15 A C -0.328 177.293 177.584 0.062 0.000 1.089 15 A CA -0.463 51.593 52.037 0.031 0.000 0.736 15 A CB 1.517 20.504 19.000 -0.021 0.000 1.195 15 A HN 0.802 nan 8.150 nan 0.000 0.447 16 G N 1.223 110.073 108.800 0.083 0.000 2.511 16 G HA2 0.614 4.574 3.960 -0.000 0.000 0.318 16 G HA3 0.614 4.574 3.960 -0.000 0.000 0.318 16 G C -0.573 174.406 174.900 0.132 0.000 1.210 16 G CA -0.354 44.794 45.100 0.080 0.000 0.969 16 G HN 0.788 nan 8.290 nan 0.000 0.484 17 D N -1.288 119.170 120.400 0.097 0.000 2.453 17 D HA 0.464 5.104 4.640 -0.000 0.000 0.282 17 D C 0.704 177.097 176.300 0.154 0.000 1.222 17 D CA -0.048 54.006 54.000 0.090 0.000 1.079 17 D CB 1.235 42.044 40.800 0.015 0.000 1.128 17 D HN 0.657 nan 8.370 nan 0.000 0.568 18 G N -1.075 107.822 108.800 0.163 0.000 4.424 18 G HA2 0.082 4.042 3.960 -0.000 0.000 0.287 18 G HA3 0.082 4.042 3.960 -0.000 0.000 0.287 18 G C -0.154 174.712 174.900 -0.057 0.000 1.023 18 G CA -0.328 44.821 45.100 0.082 0.000 0.790 18 G HN 0.457 nan 8.290 nan 0.000 0.468 19 Q N 0.870 120.659 119.800 -0.018 0.000 2.241 19 Q HA 0.711 5.051 4.340 -0.000 0.000 0.254 19 Q C -0.702 175.295 176.000 -0.006 0.000 0.917 19 Q CA -0.559 55.233 55.803 -0.019 0.000 0.919 19 Q CB 1.631 30.373 28.738 0.007 0.000 1.237 19 Q HN 0.186 nan 8.270 nan 0.000 0.434 20 A N 3.164 125.981 122.820 -0.005 0.000 2.330 20 A HA 0.674 4.994 4.320 -0.000 0.000 0.313 20 A C -0.835 176.771 177.584 0.038 0.000 1.124 20 A CA -0.503 51.541 52.037 0.011 0.000 0.774 20 A CB 1.688 20.688 19.000 -0.001 0.000 1.198 20 A HN 0.733 nan 8.150 nan 0.000 0.465 21 T N 1.653 116.250 114.554 0.072 0.000 2.932 21 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 21 T C -0.760 173.989 174.700 0.082 0.000 1.039 21 T CA -0.426 61.738 62.100 0.105 0.000 1.024 21 T CB 1.425 70.441 68.868 0.246 0.000 1.090 21 T HN 0.684 nan 8.240 nan 0.000 0.496 22 L N 1.666 122.936 121.223 0.078 0.000 2.620 22 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 22 L C 0.599 177.507 176.870 0.063 0.000 0.978 22 L CA 0.263 55.138 54.840 0.058 0.000 0.897 22 L CB -0.016 42.064 42.059 0.036 0.000 1.207 22 L HN 0.980 nan 8.230 nan 0.000 0.425 23 G N 3.834 112.682 108.800 0.080 0.000 2.609 23 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.288 23 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.288 23 G C 0.355 175.312 174.900 0.095 0.000 1.211 23 G CA 0.449 45.594 45.100 0.077 0.000 0.963 23 G HN 0.621 nan 8.290 nan 0.000 0.541 24 N N 2.086 120.817 118.700 0.051 0.000 2.351 24 N HA 0.331 5.071 4.740 -0.000 0.000 0.254 24 N C 0.137 175.648 175.510 0.002 0.000 1.241 24 N CA 1.024 54.087 53.050 0.022 0.000 0.883 24 N CB 1.239 39.733 38.487 0.010 0.000 1.202 24 N HN 1.095 nan 8.380 nan 0.000 0.512 25 T N -3.053 111.510 114.554 0.016 0.000 2.896 25 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 25 T C -0.383 174.324 174.700 0.012 0.000 1.108 25 T CA -0.630 61.473 62.100 0.005 0.000 1.004 25 T CB 2.006 70.878 68.868 0.006 0.000 1.159 25 T HN -0.227 nan 8.240 nan 0.000 0.499 26 V N 3.879 123.793 119.914 -0.000 0.000 2.385 26 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 26 V C 1.645 177.737 176.094 -0.002 0.000 1.043 26 V CA -0.587 61.714 62.300 0.000 0.000 0.906 26 V CB 0.695 32.511 31.823 -0.011 0.000 0.995 26 V HN 1.077 nan 8.190 nan 0.000 0.467 27 M N 4.027 123.628 119.600 0.002 0.000 2.098 27 M HA 0.107 4.587 4.480 -0.000 0.000 0.262 27 M C 0.908 177.197 176.300 -0.018 0.000 1.072 27 M CA 1.800 57.099 55.300 -0.002 0.000 1.133 27 M CB 0.238 32.842 32.600 0.006 0.000 1.344 27 M HN 0.576 nan 8.290 nan 0.000 0.414 28 K N -1.381 119.000 120.400 -0.031 0.000 2.508 28 K HA 0.426 4.746 4.320 -0.000 0.000 0.260 28 K C -0.284 176.261 176.600 -0.092 0.000 0.949 28 K CA -0.098 56.152 56.287 -0.063 0.000 0.834 28 K CB 1.906 34.367 32.500 -0.064 0.000 1.365 28 K HN 0.138 nan 8.250 nan 0.000 0.437 29 G N 1.081 109.793 108.800 -0.147 0.000 3.274 29 G HA2 0.049 4.009 3.960 -0.000 0.000 0.250 29 G HA3 0.049 4.009 3.960 -0.000 0.000 0.250 29 G C -0.283 174.361 174.900 -0.427 0.000 1.024 29 G CA -0.325 44.664 45.100 -0.185 0.000 0.840 29 G HN 0.751 nan 8.290 nan 0.000 0.522 30 N N 0.128 118.479 118.700 -0.581 0.000 2.696 30 N HA 0.316 5.056 4.740 -0.000 0.000 0.308 30 N C -0.867 174.246 175.510 -0.662 0.000 1.915 30 N CA -0.468 51.825 53.050 -1.261 0.000 0.906 30 N CB 1.630 39.440 38.487 -1.128 0.000 1.284 30 N HN -0.151 nan 8.380 nan 0.000 0.488 31 V N 1.026 120.738 119.914 -0.337 0.000 2.488 31 V HA 0.090 4.210 4.120 -0.000 0.000 0.277 31 V C 0.695 176.826 176.094 0.062 0.000 1.046 31 V CA -0.423 61.825 62.300 -0.087 0.000 0.986 31 V CB 1.154 32.946 31.823 -0.052 0.000 0.989 31 V HN 0.448 nan 8.190 nan 0.000 0.475 32 K N 4.627 125.107 120.400 0.133 0.000 2.278 32 K HA 0.202 4.522 4.320 -0.000 0.000 0.289 32 K C 0.699 177.430 176.600 0.219 0.000 1.080 32 K CA -0.078 56.338 56.287 0.215 0.000 0.934 32 K CB 0.220 32.835 32.500 0.192 0.000 1.093 32 K HN 0.601 nan 8.250 nan 0.000 0.459 33 K N 1.659 122.124 120.400 0.108 0.000 2.367 33 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 33 K C -0.292 176.378 176.600 0.117 0.000 1.027 33 K CA 0.048 56.266 56.287 -0.116 0.000 1.075 33 K CB 0.881 33.242 32.500 -0.232 0.000 0.845 33 K HN 0.228 nan 8.250 nan 0.000 0.529 34 V N 2.289 122.312 119.914 0.180 0.000 2.656 34 V HA 0.401 4.521 4.120 -0.000 0.000 0.307 34 V C -0.159 175.997 176.094 0.103 0.000 1.051 34 V CA -0.991 61.400 62.300 0.152 0.000 0.893 34 V CB 1.773 33.650 31.823 0.090 0.000 0.999 34 V HN 0.264 nan 8.190 nan 0.000 0.426 35 R N 3.584 124.093 120.500 0.014 0.000 3.515 35 R HA 0.809 5.149 4.340 -0.000 0.000 0.239 35 R C -0.988 175.252 176.300 -0.100 0.000 1.336 35 R CA -1.218 54.844 56.100 -0.062 0.000 0.959 35 R CB 1.612 31.828 30.300 -0.139 0.000 1.524 35 R HN 0.463 nan 8.270 nan 0.000 0.466 36 R N -0.017 120.402 120.500 -0.135 0.000 2.668 36 R HA 0.577 4.917 4.340 -0.000 0.000 0.272 36 R C -1.302 174.941 176.300 -0.095 0.000 1.019 36 R CA -0.672 55.375 56.100 -0.087 0.000 0.894 36 R CB 2.349 32.627 30.300 -0.037 0.000 1.228 36 R HN 0.410 nan 8.270 nan 0.000 0.460 37 L N 0.793 122.002 121.223 -0.023 0.000 2.403 37 L HA 0.511 4.851 4.340 -0.000 0.000 0.253 37 L C -0.708 176.247 176.870 0.142 0.000 1.045 37 L CA -1.191 53.675 54.840 0.043 0.000 0.845 37 L CB 0.958 43.068 42.059 0.085 0.000 1.447 37 L HN 0.655 nan 8.230 nan 0.000 0.411 38 Y N 2.623 122.903 120.300 -0.033 0.000 2.987 38 Y HA -0.317 4.233 4.550 -0.000 0.000 0.177 38 Y C 0.618 176.496 175.900 -0.036 0.000 1.560 38 Y CA 0.935 59.005 58.100 -0.052 0.000 0.893 38 Y CB -1.386 37.016 38.460 -0.097 0.000 1.372 38 Y HN 0.828 nan 8.280 nan 0.000 0.397 39 N N 2.090 120.722 118.700 -0.114 0.000 2.738 39 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 39 N C -0.112 175.358 175.510 -0.067 0.000 1.047 39 N CA 0.734 53.703 53.050 -0.136 0.000 0.707 39 N CB -0.616 37.717 38.487 -0.256 0.000 0.937 39 N HN 0.754 nan 8.380 nan 0.000 0.545 40 D N -1.808 118.579 120.400 -0.021 0.000 2.997 40 D HA -0.237 4.403 4.640 -0.000 0.000 0.226 40 D C 0.931 177.238 176.300 0.012 0.000 1.189 40 D CA 1.658 55.655 54.000 -0.005 0.000 0.834 40 D CB -0.390 40.401 40.800 -0.016 0.000 1.105 40 D HN 0.643 nan 8.370 nan 0.000 0.415 41 K N -0.656 119.764 120.400 0.033 0.000 2.098 41 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 41 K C 0.627 177.277 176.600 0.084 0.000 1.051 41 K CA 0.635 56.957 56.287 0.058 0.000 0.957 41 K CB 0.608 33.160 32.500 0.087 0.000 0.738 41 K HN 0.027 nan 8.250 nan 0.000 0.447 42 V N 3.784 123.769 119.914 0.118 0.000 2.439 42 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 42 V C -0.008 176.136 176.094 0.083 0.000 1.039 42 V CA -0.813 61.559 62.300 0.120 0.000 0.913 42 V CB 1.056 32.981 31.823 0.170 0.000 0.983 42 V HN 0.170 nan 8.190 nan 0.000 0.460 43 I N 2.235 122.850 120.570 0.074 0.000 2.460 43 I HA 1.010 5.180 4.170 -0.000 0.000 0.298 43 I C -0.095 176.047 176.117 0.043 0.000 0.989 43 I CA -0.497 60.825 61.300 0.037 0.000 1.173 43 I CB 1.855 39.881 38.000 0.043 0.000 1.338 43 I HN 0.639 nan 8.210 nan 0.000 0.456 44 A N 3.464 126.273 122.820 -0.018 0.000 2.593 44 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 44 A C -0.606 177.040 177.584 0.103 0.000 1.126 44 A CA -0.400 51.653 52.037 0.027 0.000 0.695 44 A CB 1.565 20.534 19.000 -0.051 0.000 1.290 44 A HN 1.147 nan 8.150 nan 0.000 0.414 45 G N -0.818 108.157 108.800 0.292 0.000 2.659 45 G HA2 0.832 4.792 3.960 -0.000 0.000 0.296 45 G HA3 0.832 4.792 3.960 -0.000 0.000 0.296 45 G C -1.150 174.081 174.900 0.552 0.000 1.369 45 G CA -0.307 45.014 45.100 0.369 0.000 0.937 45 G HN 1.724 nan 8.290 nan 0.000 0.485 46 F N -1.063 119.038 119.950 0.252 0.000 2.643 46 F HA 0.890 5.417 4.527 -0.000 0.000 0.314 46 F C -0.410 175.439 175.800 0.083 0.000 1.096 46 F CA -2.159 55.923 58.000 0.136 0.000 0.953 46 F CB 1.980 41.006 39.000 0.043 0.000 1.345 46 F HN 0.841 nan 8.300 nan 0.000 0.468 47 A N 1.607 124.416 122.820 -0.019 0.000 2.815 47 A HA 0.854 5.174 4.320 -0.000 0.000 0.318 47 A C -0.208 177.405 177.584 0.048 0.000 1.186 47 A CA 0.178 52.152 52.037 -0.106 0.000 0.754 47 A CB 0.002 18.970 19.000 -0.053 0.000 1.151 47 A HN 2.065 nan 8.150 nan 0.000 0.452 48 G N -0.019 108.851 108.800 0.117 0.000 2.364 48 G HA2 0.558 4.518 3.960 -0.000 0.000 0.286 48 G HA3 0.558 4.518 3.960 -0.000 0.000 0.286 48 G C 0.113 175.152 174.900 0.232 0.000 1.241 48 G CA 0.164 45.368 45.100 0.173 0.000 0.887 48 G HN 1.276 nan 8.290 nan 0.000 0.484 49 G N -0.214 108.685 108.800 0.164 0.000 2.272 49 G HA2 0.412 4.372 3.960 -0.000 0.000 0.247 49 G HA3 0.412 4.372 3.960 -0.000 0.000 0.247 49 G C 1.055 176.067 174.900 0.187 0.000 1.272 49 G CA 0.885 46.068 45.100 0.138 0.000 0.921 49 G HN 0.794 nan 8.290 nan 0.000 0.495 50 T N 2.205 116.887 114.554 0.214 0.000 2.946 50 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 50 T C 2.371 177.112 174.700 0.068 0.000 1.104 50 T CA 1.598 63.822 62.100 0.207 0.000 1.114 50 T CB 0.082 69.060 68.868 0.184 0.000 0.867 50 T HN 0.665 nan 8.240 nan 0.000 0.513 51 A N 0.993 123.860 122.820 0.079 0.000 2.035 51 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 51 A C 1.909 179.503 177.584 0.016 0.000 1.206 51 A CA 0.278 52.378 52.037 0.105 0.000 0.773 51 A CB 0.006 19.057 19.000 0.086 0.000 0.878 51 A HN 0.238 nan 8.150 nan 0.000 0.469 52 D N 1.030 121.408 120.400 -0.036 0.000 2.149 52 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 52 D C 2.038 178.185 176.300 -0.255 0.000 0.990 52 D CA 1.581 55.509 54.000 -0.120 0.000 0.839 52 D CB -0.290 40.466 40.800 -0.073 0.000 0.948 52 D HN 0.432 nan 8.370 nan 0.000 0.460 53 A N -0.111 122.514 122.820 -0.324 0.000 2.014 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 53 A C 2.046 179.447 177.584 -0.305 0.000 1.163 53 A CA 0.420 52.054 52.037 -0.672 0.000 0.652 53 A CB -0.913 17.286 19.000 -1.335 0.000 0.808 53 A HN 0.304 nan 8.150 nan 0.000 0.449 54 F N 0.433 120.227 119.950 -0.261 0.000 2.407 54 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 54 F C 2.152 177.890 175.800 -0.103 0.000 1.097 54 F CA 1.343 59.278 58.000 -0.109 0.000 1.422 54 F CB 0.355 39.308 39.000 -0.078 0.000 1.067 54 F HN 0.253 nan 8.300 nan 0.000 0.539 55 T N 0.588 115.138 114.554 -0.007 0.000 2.983 55 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 55 T C 1.911 176.508 174.700 -0.172 0.000 1.037 55 T CA 0.494 62.522 62.100 -0.119 0.000 1.142 55 T CB -0.126 68.640 68.868 -0.169 0.000 0.876 55 T HN 0.149 nan 8.240 nan 0.000 0.455 56 L N 0.010 121.035 121.223 -0.330 0.000 2.005 56 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 56 L C 2.280 179.010 176.870 -0.232 0.000 1.072 56 L CA 1.327 55.880 54.840 -0.478 0.000 0.744 56 L CB -0.551 41.005 42.059 -0.837 0.000 0.895 56 L HN 0.173 nan 8.230 nan 0.000 0.433 57 F N 0.538 120.426 119.950 -0.102 0.000 2.216 57 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 57 F C 2.492 178.368 175.800 0.128 0.000 1.085 57 F CA 1.257 59.278 58.000 0.035 0.000 1.326 57 F CB -0.692 38.302 39.000 -0.009 0.000 1.027 57 F HN 0.112 nan 8.300 nan 0.000 0.497 58 E N 0.851 121.203 120.200 0.254 0.000 2.013 58 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 58 E C 2.159 178.838 176.600 0.132 0.000 1.018 58 E CA 1.510 58.016 56.400 0.176 0.000 0.834 58 E CB -0.834 28.912 29.700 0.077 0.000 0.770 58 E HN 0.193 nan 8.360 nan 0.000 0.459 59 L N 0.069 121.338 121.223 0.076 0.000 2.127 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 59 L C 2.172 179.118 176.870 0.127 0.000 1.089 59 L CA 1.785 56.664 54.840 0.064 0.000 0.757 59 L CB -0.917 41.150 42.059 0.013 0.000 0.899 59 L HN 0.320 nan 8.230 nan 0.000 0.434 60 F N 0.500 120.457 119.950 0.011 0.000 2.171 60 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 60 F C 2.313 178.125 175.800 0.020 0.000 1.090 60 F CA 1.605 59.618 58.000 0.021 0.000 1.293 60 F CB -0.250 38.805 39.000 0.091 0.000 1.013 60 F HN 0.231 nan 8.300 nan 0.000 0.486 61 E N 0.265 120.511 120.200 0.076 0.000 2.023 61 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 61 E C 2.407 178.999 176.600 -0.013 0.000 1.003 61 E CA 1.573 57.988 56.400 0.026 0.000 0.809 61 E CB -0.480 29.296 29.700 0.127 0.000 0.755 61 E HN 0.424 nan 8.360 nan 0.000 0.449 62 R N 0.675 121.190 120.500 0.026 0.000 2.105 62 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 62 R C 2.407 178.706 176.300 -0.001 0.000 1.135 62 R CA 1.084 57.204 56.100 0.033 0.000 0.967 62 R CB -0.033 30.291 30.300 0.040 0.000 0.861 62 R HN 0.005 nan 8.270 nan 0.000 0.442 63 K N 0.772 121.135 120.400 -0.061 0.000 2.032 63 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 63 K C 2.111 178.617 176.600 -0.157 0.000 1.048 63 K CA 1.300 57.534 56.287 -0.089 0.000 0.927 63 K CB -0.437 31.982 32.500 -0.136 0.000 0.712 63 K HN 0.247 nan 8.250 nan 0.000 0.441 64 L N 0.979 121.936 121.223 -0.444 0.000 2.127 64 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 64 L C 2.218 178.920 176.870 -0.280 0.000 1.089 64 L CA 1.334 55.769 54.840 -0.676 0.000 0.757 64 L CB -0.372 40.687 42.059 -1.666 0.000 0.899 64 L HN 0.255 nan 8.230 nan 0.000 0.434 65 E N -0.380 119.813 120.200 -0.013 0.000 2.107 65 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 65 E C 2.200 178.861 176.600 0.103 0.000 0.982 65 E CA 0.977 57.481 56.400 0.175 0.000 0.809 65 E CB -0.061 29.746 29.700 0.178 0.000 0.756 65 E HN 0.482 nan 8.360 nan 0.000 0.459 66 M N 0.053 119.725 119.600 0.119 0.000 2.562 66 M HA -0.030 4.450 4.480 -0.000 0.000 0.257 66 M C -0.032 176.241 176.300 -0.045 0.000 1.099 66 M CA 0.863 56.221 55.300 0.096 0.000 1.099 66 M CB 0.249 32.967 32.600 0.196 0.000 1.427 66 M HN 0.048 nan 8.290 nan 0.000 0.489 67 H N -0.281 118.768 119.070 -0.036 0.000 2.439 67 H HA 0.240 4.796 4.556 -0.000 0.000 0.228 67 H C -0.727 174.601 175.328 -0.001 0.000 1.423 67 H CA -0.739 55.294 56.048 -0.025 0.000 1.386 67 H CB -0.254 29.480 29.762 -0.046 0.000 1.641 67 H HN 0.129 nan 8.280 nan 0.000 0.508 68 Q N 1.106 120.965 119.800 0.098 0.000 2.335 68 Q HA -0.253 4.087 4.340 -0.000 0.000 0.364 68 Q C 1.337 177.407 176.000 0.116 0.000 1.230 68 Q CA 0.908 56.779 55.803 0.112 0.000 1.189 68 Q CB -0.977 27.814 28.738 0.088 0.000 1.358 68 Q HN 1.025 nan 8.270 nan 0.000 0.302 69 G N 0.905 109.742 108.800 0.062 0.000 2.271 69 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.283 69 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.283 69 G C 0.128 174.993 174.900 -0.057 0.000 1.002 69 G CA 0.697 45.750 45.100 -0.079 0.000 0.701 69 G HN 0.813 nan 8.290 nan 0.000 0.528 70 H N 1.353 120.389 119.070 -0.058 0.000 3.432 70 H HA 0.140 4.696 4.556 -0.000 0.000 0.252 70 H C 1.763 177.053 175.328 -0.064 0.000 1.397 70 H CA 0.192 56.223 56.048 -0.029 0.000 1.549 70 H CB -0.116 29.657 29.762 0.018 0.000 1.699 70 H HN 0.206 nan 8.280 nan 0.000 0.523 71 L N 5.290 126.512 121.223 -0.002 0.000 2.010 71 L HA -0.268 4.072 4.340 -0.000 0.000 0.219 71 L C 1.780 178.760 176.870 0.182 0.000 1.077 71 L CA 1.951 56.821 54.840 0.050 0.000 0.773 71 L CB -0.907 41.174 42.059 0.037 0.000 0.892 71 L HN 0.430 nan 8.230 nan 0.000 0.436 72 V N 0.250 120.317 119.914 0.255 0.000 2.332 72 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 72 V C 2.652 178.847 176.094 0.168 0.000 1.055 72 V CA 1.976 64.423 62.300 0.244 0.000 1.038 72 V CB -0.745 31.248 31.823 0.283 0.000 0.651 72 V HN 0.404 nan 8.190 nan 0.000 0.450 73 K N 0.234 120.720 120.400 0.142 0.000 2.314 73 K HA 0.229 4.549 4.320 -0.000 0.000 0.198 73 K C 2.157 178.658 176.600 -0.166 0.000 1.045 73 K CA 1.154 57.382 56.287 -0.100 0.000 0.988 73 K CB -0.439 31.875 32.500 -0.310 0.000 0.783 73 K HN 0.465 nan 8.250 nan 0.000 0.484 74 A N 1.200 123.965 122.820 -0.092 0.000 2.014 74 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 74 A C 2.260 179.830 177.584 -0.024 0.000 1.163 74 A CA 1.594 53.492 52.037 -0.231 0.000 0.652 74 A CB -0.234 18.601 19.000 -0.275 0.000 0.808 74 A HN 0.242 nan 8.150 nan 0.000 0.449 75 A N -0.968 121.965 122.820 0.188 0.000 1.903 75 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 75 A C 2.160 179.828 177.584 0.139 0.000 1.185 75 A CA 1.202 53.448 52.037 0.348 0.000 0.628 75 A CB -0.956 18.231 19.000 0.312 0.000 0.830 75 A HN 0.598 nan 8.150 nan 0.000 0.446 76 V N 0.301 120.250 119.914 0.060 0.000 2.568 76 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 76 V C 2.266 178.362 176.094 0.004 0.000 1.072 76 V CA 2.499 64.813 62.300 0.023 0.000 1.084 76 V CB -0.503 31.320 31.823 -0.001 0.000 0.676 76 V HN 0.535 nan 8.190 nan 0.000 0.469 77 E N -0.495 119.674 120.200 -0.052 0.000 2.158 77 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 77 E C 1.961 178.576 176.600 0.024 0.000 0.982 77 E CA 1.049 57.412 56.400 -0.061 0.000 0.823 77 E CB -0.269 29.290 29.700 -0.235 0.000 0.766 77 E HN 0.568 nan 8.360 nan 0.000 0.468 78 L N 1.269 122.540 121.223 0.080 0.000 1.976 78 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 78 L C 2.173 179.158 176.870 0.190 0.000 1.071 78 L CA 2.351 57.279 54.840 0.147 0.000 0.746 78 L CB -0.970 41.232 42.059 0.237 0.000 0.890 78 L HN 0.028 nan 8.230 nan 0.000 0.432 79 A N -0.740 122.198 122.820 0.196 0.000 2.131 79 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 79 A C 2.355 180.025 177.584 0.142 0.000 1.158 79 A CA 1.769 53.934 52.037 0.214 0.000 0.665 79 A CB -0.688 18.366 19.000 0.090 0.000 0.795 79 A HN 0.490 nan 8.150 nan 0.000 0.460 80 K N 0.085 120.546 120.400 0.103 0.000 2.044 80 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 80 K C 1.142 177.798 176.600 0.094 0.000 1.049 80 K CA 1.527 57.855 56.287 0.069 0.000 0.945 80 K CB -0.376 32.151 32.500 0.043 0.000 0.724 80 K HN 0.401 nan 8.250 nan 0.000 0.440 81 D N -0.015 120.452 120.400 0.112 0.000 2.097 81 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 81 D C 1.655 178.060 176.300 0.175 0.000 0.989 81 D CA 0.676 54.739 54.000 0.106 0.000 0.827 81 D CB -0.378 40.468 40.800 0.077 0.000 0.966 81 D HN 0.285 nan 8.370 nan 0.000 0.456 82 W N 2.334 123.625 121.300 -0.015 0.000 2.305 82 W HA -0.165 4.495 4.660 -0.000 0.000 0.308 82 W C 2.158 178.663 176.519 -0.023 0.000 1.226 82 W CA 1.087 58.418 57.345 -0.025 0.000 1.253 82 W CB -0.326 29.112 29.460 -0.036 0.000 1.146 82 W HN -0.112 nan 8.180 nan 0.000 0.507 83 R N -0.653 119.940 120.500 0.155 0.000 2.173 83 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 83 R C 1.975 178.295 176.300 0.034 0.000 1.035 83 R CA 1.643 57.744 56.100 0.002 0.000 1.004 83 R CB -0.613 29.640 30.300 -0.079 0.000 0.917 83 R HN 0.085 nan 8.270 nan 0.000 0.462 84 T N 0.425 115.014 114.554 0.057 0.000 2.976 84 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 84 T C 0.493 175.222 174.700 0.048 0.000 1.051 84 T CA 0.187 62.312 62.100 0.041 0.000 1.141 84 T CB -0.044 68.845 68.868 0.035 0.000 0.881 84 T HN 0.180 nan 8.240 nan 0.000 0.461 85 D N 1.341 121.782 120.400 0.068 0.000 2.425 85 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 85 D C 1.143 177.477 176.300 0.057 0.000 1.147 85 D CA -0.020 54.014 54.000 0.056 0.000 0.879 85 D CB 0.860 41.693 40.800 0.055 0.000 1.179 85 D HN 0.064 nan 8.370 nan 0.000 0.456 86 R N 3.607 124.130 120.500 0.037 0.000 2.062 86 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 86 R C 2.161 178.481 176.300 0.033 0.000 1.136 86 R CA 0.894 57.014 56.100 0.032 0.000 0.948 86 R CB 0.003 30.315 30.300 0.020 0.000 0.845 86 R HN 0.557 nan 8.270 nan 0.000 0.430 87 M N 0.894 120.506 119.600 0.021 0.000 2.110 87 M HA -0.243 4.237 4.480 -0.000 0.000 0.257 87 M C 2.476 178.785 176.300 0.016 0.000 1.071 87 M CA 1.759 57.065 55.300 0.010 0.000 1.096 87 M CB -1.199 31.399 32.600 -0.003 0.000 1.300 87 M HN 0.216 nan 8.290 nan 0.000 0.411 88 L N -0.793 120.443 121.223 0.022 0.000 2.012 88 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 88 L C 2.677 179.622 176.870 0.126 0.000 1.073 88 L CA 1.272 56.126 54.840 0.023 0.000 0.748 88 L CB -0.782 41.291 42.059 0.024 0.000 0.891 88 L HN 0.350 nan 8.230 nan 0.000 0.431 89 R N 0.349 120.948 120.500 0.165 0.000 2.316 89 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 89 R C 2.070 178.461 176.300 0.152 0.000 1.137 89 R CA 0.972 57.188 56.100 0.193 0.000 1.012 89 R CB 0.084 30.445 30.300 0.102 0.000 0.859 89 R HN 0.261 nan 8.270 nan 0.000 0.474 90 K N 0.436 120.899 120.400 0.105 0.000 2.116 90 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 90 K C 0.628 177.284 176.600 0.093 0.000 1.052 90 K CA 0.491 56.823 56.287 0.075 0.000 0.952 90 K CB -0.249 32.275 32.500 0.039 0.000 0.729 90 K HN 0.150 nan 8.250 nan 0.000 0.446 91 L N 1.544 122.828 121.223 0.101 0.000 2.331 91 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 91 L C -0.081 176.940 176.870 0.252 0.000 1.106 91 L CA -0.460 54.434 54.840 0.090 0.000 0.824 91 L CB 0.236 42.272 42.059 -0.037 0.000 1.142 91 L HN 0.088 nan 8.230 nan 0.000 0.443 92 E N 2.227 122.554 120.200 0.211 0.000 2.238 92 E HA 0.956 5.306 4.350 -0.000 0.000 0.267 92 E C -0.874 175.884 176.600 0.263 0.000 0.887 92 E CA -1.064 55.515 56.400 0.299 0.000 0.769 92 E CB 2.168 31.957 29.700 0.148 0.000 1.187 92 E HN 0.987 nan 8.360 nan 0.000 0.416 93 A N 2.228 125.276 122.820 0.379 0.000 2.457 93 A HA 0.533 4.853 4.320 -0.000 0.000 0.305 93 A C -1.868 175.891 177.584 0.291 0.000 1.110 93 A CA -0.937 51.261 52.037 0.269 0.000 0.616 93 A CB 0.942 20.051 19.000 0.182 0.000 1.371 93 A HN 0.516 nan 8.150 nan 0.000 0.525 94 L N 0.923 122.271 121.223 0.208 0.000 2.490 94 L HA 0.354 4.694 4.340 -0.000 0.000 0.256 94 L C -1.497 175.467 176.870 0.156 0.000 1.089 94 L CA -0.470 54.463 54.840 0.155 0.000 0.916 94 L CB 1.183 43.283 42.059 0.068 0.000 1.188 94 L HN 0.566 nan 8.230 nan 0.000 0.476 95 L N 2.829 124.148 121.223 0.160 0.000 2.410 95 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 95 L C 0.689 177.628 176.870 0.114 0.000 1.144 95 L CA 0.473 55.379 54.840 0.110 0.000 0.863 95 L CB 1.143 43.175 42.059 -0.044 0.000 1.140 95 L HN 0.534 nan 8.230 nan 0.000 0.463 96 A N 4.808 127.728 122.820 0.165 0.000 2.508 96 A HA 0.656 4.976 4.320 -0.000 0.000 0.336 96 A C -0.608 177.048 177.584 0.121 0.000 1.360 96 A CA -0.494 51.611 52.037 0.113 0.000 0.841 96 A CB 0.346 19.409 19.000 0.104 0.000 1.136 96 A HN 0.391 nan 8.150 nan 0.000 0.489 97 V N 1.693 121.652 119.914 0.074 0.000 2.472 97 V HA 0.796 4.916 4.120 -0.000 0.000 0.290 97 V C 0.511 176.666 176.094 0.102 0.000 1.037 97 V CA 0.212 62.564 62.300 0.088 0.000 0.908 97 V CB 1.261 33.094 31.823 0.017 0.000 0.985 97 V HN 1.111 nan 8.190 nan 0.000 0.454 98 A N 4.065 126.951 122.820 0.110 0.000 2.566 98 A HA 0.994 5.314 4.320 -0.000 0.000 0.292 98 A C -1.088 176.550 177.584 0.090 0.000 1.112 98 A CA -0.356 51.736 52.037 0.092 0.000 0.707 98 A CB 2.102 21.153 19.000 0.084 0.000 1.302 98 A HN 0.892 nan 8.150 nan 0.000 0.409 99 D N -0.843 119.592 120.400 0.059 0.000 3.235 99 D HA 0.053 4.693 4.640 -0.000 0.000 0.360 99 D C 0.635 176.889 176.300 -0.078 0.000 1.465 99 D CA 0.087 54.104 54.000 0.028 0.000 0.874 99 D CB -0.161 40.657 40.800 0.030 0.000 1.465 99 D HN 0.416 nan 8.370 nan 0.000 0.533 100 E N 0.381 120.474 120.200 -0.177 0.000 2.055 100 E HA -0.268 4.082 4.350 -0.000 0.000 0.209 100 E C 1.804 178.076 176.600 -0.547 0.000 1.036 100 E CA 4.255 60.352 56.400 -0.505 0.000 0.849 100 E CB -0.703 28.804 29.700 -0.322 0.000 0.767 100 E HN 0.600 nan 8.360 nan 0.000 0.461 101 T N -1.991 112.391 114.554 -0.287 0.000 2.623 101 T HA 0.300 4.650 4.350 -0.000 0.000 0.254 101 T C 0.874 175.505 174.700 -0.115 0.000 1.075 101 T CA 0.691 62.667 62.100 -0.207 0.000 1.177 101 T CB -0.399 68.363 68.868 -0.177 0.000 0.869 101 T HN 0.335 nan 8.240 nan 0.000 0.403 102 A N 0.326 123.109 122.820 -0.062 0.000 2.485 102 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 102 A C -0.463 177.138 177.584 0.028 0.000 1.147 102 A CA -0.868 51.165 52.037 -0.006 0.000 0.750 102 A CB 1.780 20.785 19.000 0.007 0.000 1.331 102 A HN 0.436 nan 8.150 nan 0.000 0.419 103 S N -0.652 115.073 115.700 0.042 0.000 2.638 103 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 103 S C -0.907 173.724 174.600 0.051 0.000 1.111 103 S CA -0.471 57.762 58.200 0.055 0.000 1.027 103 S CB 1.229 64.462 63.200 0.056 0.000 1.064 103 S HN 1.452 nan 8.310 nan 0.000 0.525 104 L N -1.015 120.240 121.223 0.052 0.000 2.947 104 L HA 0.665 5.005 4.340 -0.000 0.000 0.267 104 L C -1.735 175.156 176.870 0.034 0.000 1.004 104 L CA -0.857 54.008 54.840 0.042 0.000 0.937 104 L CB 0.258 42.346 42.059 0.048 0.000 1.496 104 L HN 0.407 nan 8.230 nan 0.000 0.409 105 I N 1.862 122.445 120.570 0.022 0.000 2.562 105 I HA 0.638 4.808 4.170 -0.000 0.000 0.301 105 I C -0.296 175.826 176.117 0.009 0.000 1.003 105 I CA -0.534 60.776 61.300 0.017 0.000 1.127 105 I CB 1.763 39.765 38.000 0.004 0.000 1.304 105 I HN 0.586 nan 8.210 nan 0.000 0.446 106 I N 3.575 124.159 120.570 0.023 0.000 2.647 106 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 106 I C 0.083 176.179 176.117 -0.034 0.000 1.078 106 I CA -0.406 60.912 61.300 0.031 0.000 1.048 106 I CB 2.576 40.657 38.000 0.135 0.000 1.239 106 I HN 0.684 nan 8.210 nan 0.000 0.421 107 T N -0.073 114.310 114.554 -0.285 0.000 2.716 107 T HA 0.432 4.782 4.350 -0.000 0.000 0.286 107 T C 0.845 174.755 174.700 -1.318 0.000 1.052 107 T CA -0.153 61.611 62.100 -0.560 0.000 1.024 107 T CB 1.420 70.094 68.868 -0.322 0.000 1.349 107 T HN 0.660 nan 8.240 nan 0.000 0.525 108 G N -0.074 108.042 108.800 -1.141 0.000 2.572 108 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.216 108 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.216 108 G C 0.992 175.435 174.900 -0.761 0.000 1.133 108 G CA 0.169 44.490 45.100 -1.299 0.000 0.791 108 G HN 0.715 nan 8.290 nan 0.000 0.538 109 N N 0.209 118.611 118.700 -0.497 0.000 2.494 109 N HA 0.208 4.948 4.740 -0.000 0.000 0.182 109 N C 1.630 176.986 175.510 -0.258 0.000 1.076 109 N CA 1.014 53.887 53.050 -0.295 0.000 0.908 109 N CB 0.143 38.507 38.487 -0.205 0.000 0.967 109 N HN 0.360 nan 8.380 nan 0.000 0.449 110 G N -0.081 108.518 108.800 -0.336 0.000 2.141 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.231 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.231 110 G C -0.550 174.276 174.900 -0.124 0.000 0.984 110 G CA -0.166 44.822 45.100 -0.187 0.000 0.660 110 G HN 0.313 nan 8.290 nan 0.000 0.525 111 D N -0.761 119.545 120.400 -0.156 0.000 2.357 111 D HA 0.527 5.167 4.640 -0.000 0.000 0.242 111 D C 0.473 176.734 176.300 -0.065 0.000 1.153 111 D CA 0.384 54.324 54.000 -0.099 0.000 0.918 111 D CB 1.522 42.257 40.800 -0.108 0.000 1.181 111 D HN 0.281 nan 8.370 nan 0.000 0.435 112 V N 1.952 121.846 119.914 -0.034 0.000 2.558 112 V HA 0.169 4.289 4.120 -0.000 0.000 0.261 112 V C -0.412 175.680 176.094 -0.005 0.000 0.958 112 V CA -0.766 61.529 62.300 -0.008 0.000 0.852 112 V CB 1.183 33.013 31.823 0.012 0.000 1.067 112 V HN 0.253 nan 8.190 nan 0.000 0.468 113 V N 3.201 123.108 119.914 -0.011 0.000 2.546 113 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 113 V C 0.214 176.312 176.094 0.007 0.000 1.050 113 V CA -0.110 62.186 62.300 -0.007 0.000 0.981 113 V CB 1.663 33.476 31.823 -0.016 0.000 0.990 113 V HN 0.910 nan 8.190 nan 0.000 0.474 114 Q N 6.729 126.535 119.800 0.010 0.000 2.413 114 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 114 Q C -2.342 173.667 176.000 0.014 0.000 1.037 114 Q CA -1.745 54.069 55.803 0.018 0.000 0.764 114 Q CB 1.513 30.265 28.738 0.023 0.000 1.217 114 Q HN 0.611 nan 8.270 nan 0.000 0.490 115 P HA -0.081 nan 4.420 nan 0.000 0.266 115 P C 0.170 177.479 177.300 0.014 0.000 1.193 115 P CA 0.146 63.253 63.100 0.011 0.000 0.770 115 P CB 1.135 32.843 31.700 0.012 0.000 0.836 116 E N 2.075 122.282 120.200 0.010 0.000 2.081 116 E HA -0.244 4.106 4.350 -0.000 0.000 0.235 116 E C 0.939 177.549 176.600 0.017 0.000 1.043 116 E CA 1.896 58.303 56.400 0.012 0.000 0.924 116 E CB -0.372 29.334 29.700 0.009 0.000 0.821 116 E HN 0.514 nan 8.360 nan 0.000 0.517 117 N N 1.264 119.975 118.700 0.018 0.000 2.575 117 N HA 0.002 4.742 4.740 -0.000 0.000 0.275 117 N C -0.796 174.732 175.510 0.030 0.000 1.202 117 N CA 0.336 53.400 53.050 0.023 0.000 0.945 117 N CB 0.673 39.173 38.487 0.021 0.000 1.247 117 N HN 0.195 nan 8.380 nan 0.000 0.510 118 D N 0.080 120.498 120.400 0.030 0.000 3.070 118 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 118 D C -0.015 176.306 176.300 0.035 0.000 1.176 118 D CA 0.627 54.649 54.000 0.037 0.000 0.924 118 D CB -0.929 39.900 40.800 0.049 0.000 1.124 118 D HN 0.314 nan 8.370 nan 0.000 0.411 119 L N 1.253 122.492 121.223 0.027 0.000 2.369 119 L HA 0.344 4.684 4.340 -0.000 0.000 0.279 119 L C -0.020 176.861 176.870 0.018 0.000 1.108 119 L CA 0.080 54.934 54.840 0.023 0.000 0.852 119 L CB 0.331 42.400 42.059 0.017 0.000 1.169 119 L HN 0.003 nan 8.230 nan 0.000 0.452 120 I N 5.365 125.948 120.570 0.022 0.000 2.441 120 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 120 I C 0.015 176.138 176.117 0.011 0.000 0.994 120 I CA -0.594 60.717 61.300 0.018 0.000 1.144 120 I CB 1.777 39.794 38.000 0.029 0.000 1.314 120 I HN 0.764 nan 8.210 nan 0.000 0.445 121 A N 7.892 130.712 122.820 -0.001 0.000 3.158 121 A HA 0.524 4.844 4.320 -0.000 0.000 0.302 121 A C -0.509 177.059 177.584 -0.028 0.000 1.162 121 A CA -0.424 51.606 52.037 -0.012 0.000 0.824 121 A CB 0.118 19.106 19.000 -0.021 0.000 1.322 121 A HN 0.702 nan 8.150 nan 0.000 0.510 122 I N -0.696 119.864 120.570 -0.017 0.000 2.664 122 I HA 0.942 5.112 4.170 -0.000 0.000 0.308 122 I C 0.484 176.580 176.117 -0.035 0.000 0.984 122 I CA -0.043 61.242 61.300 -0.026 0.000 1.213 122 I CB 1.823 39.819 38.000 -0.006 0.000 1.379 122 I HN 1.268 nan 8.210 nan 0.000 0.501 123 G N 3.048 111.819 108.800 -0.048 0.000 2.629 123 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 123 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 123 G C 0.306 175.164 174.900 -0.069 0.000 1.232 123 G CA -0.131 44.939 45.100 -0.051 0.000 0.803 123 G HN 1.393 nan 8.290 nan 0.000 0.638 124 S N -0.667 114.998 115.700 -0.058 0.000 2.423 124 S HA -0.004 4.466 4.470 -0.000 0.000 0.238 124 S C 2.270 176.846 174.600 -0.039 0.000 1.028 124 S CA 2.186 60.359 58.200 -0.046 0.000 1.000 124 S CB -0.193 62.999 63.200 -0.013 0.000 0.797 124 S HN 2.223 nan 8.310 nan 0.000 0.487 125 G N 0.104 108.909 108.800 0.009 0.000 3.088 125 G HA2 0.426 4.386 3.960 -0.000 0.000 0.217 125 G HA3 0.426 4.386 3.960 -0.000 0.000 0.217 125 G C 1.181 176.027 174.900 -0.090 0.000 1.159 125 G CA 0.227 45.367 45.100 0.067 0.000 0.760 125 G HN 0.601 nan 8.290 nan 0.000 0.550 126 G N 2.138 110.862 108.800 -0.127 0.000 2.529 126 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 126 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 126 G C 0.045 174.844 174.900 -0.167 0.000 1.177 126 G CA 1.301 46.333 45.100 -0.114 0.000 0.773 126 G HN 0.394 nan 8.290 nan 0.000 0.573 127 P HA -0.085 nan 4.420 nan 0.000 0.218 127 P C 1.094 178.272 177.300 -0.203 0.000 1.149 127 P CA 0.954 63.876 63.100 -0.296 0.000 0.817 127 P CB -0.093 31.367 31.700 -0.399 0.000 0.785 128 Y N -0.219 120.091 120.300 0.016 0.000 2.263 128 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 128 Y C 2.577 178.486 175.900 0.016 0.000 1.130 128 Y CA 0.377 58.487 58.100 0.017 0.000 1.179 128 Y CB -1.877 36.595 38.460 0.021 0.000 0.998 128 Y HN -0.101 nan 8.280 nan 0.000 0.532 129 A N 0.044 122.933 122.820 0.114 0.000 1.933 129 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 129 A C 2.275 179.885 177.584 0.043 0.000 1.175 129 A CA 1.839 53.919 52.037 0.072 0.000 0.628 129 A CB -0.751 18.275 19.000 0.044 0.000 0.814 129 A HN 0.541 nan 8.150 nan 0.000 0.444 130 Q N -0.579 119.231 119.800 0.018 0.000 2.046 130 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 130 Q C 2.167 178.182 176.000 0.026 0.000 0.975 130 Q CA 1.410 57.219 55.803 0.011 0.000 0.836 130 Q CB -0.354 28.377 28.738 -0.012 0.000 0.896 130 Q HN 0.569 nan 8.270 nan 0.000 0.428 131 A N 0.445 123.290 122.820 0.042 0.000 2.024 131 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 131 A C 2.105 179.719 177.584 0.050 0.000 1.164 131 A CA 1.700 53.768 52.037 0.052 0.000 0.643 131 A CB -0.655 18.395 19.000 0.084 0.000 0.806 131 A HN 0.553 nan 8.150 nan 0.000 0.451 132 A N -0.810 122.044 122.820 0.056 0.000 1.943 132 A HA 0.452 4.772 4.320 -0.000 0.000 0.213 132 A C 2.377 179.979 177.584 0.030 0.000 1.181 132 A CA 1.285 53.350 52.037 0.046 0.000 0.653 132 A CB -0.687 18.347 19.000 0.057 0.000 0.833 132 A HN 0.889 nan 8.150 nan 0.000 0.451 133 A N 0.049 122.885 122.820 0.027 0.000 1.929 133 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 133 A C 2.150 179.742 177.584 0.014 0.000 1.176 133 A CA 1.778 53.825 52.037 0.017 0.000 0.628 133 A CB -0.370 18.639 19.000 0.015 0.000 0.816 133 A HN 0.456 nan 8.150 nan 0.000 0.444 134 R N 0.074 120.583 120.500 0.016 0.000 2.062 134 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 134 R C 2.243 178.551 176.300 0.013 0.000 1.136 134 R CA 1.810 57.918 56.100 0.014 0.000 0.948 134 R CB -0.749 29.560 30.300 0.015 0.000 0.845 134 R HN 0.353 nan 8.270 nan 0.000 0.430 135 A N 0.288 123.117 122.820 0.016 0.000 1.948 135 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 135 A C 1.962 179.552 177.584 0.009 0.000 1.177 135 A CA 1.503 53.548 52.037 0.014 0.000 0.636 135 A CB -0.549 18.462 19.000 0.018 0.000 0.815 135 A HN 0.323 nan 8.150 nan 0.000 0.449 136 L N -1.718 119.510 121.223 0.008 0.000 2.127 136 L HA 0.088 4.428 4.340 -0.000 0.000 0.203 136 L C 2.149 179.019 176.870 -0.000 0.000 1.080 136 L CA 1.137 55.978 54.840 0.003 0.000 0.768 136 L CB -0.808 41.252 42.059 0.002 0.000 0.924 136 L HN 0.354 nan 8.230 nan 0.000 0.444 137 L N -0.641 120.583 121.223 0.002 0.000 2.456 137 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 137 L C 1.860 178.731 176.870 0.001 0.000 1.148 137 L CA 1.555 56.395 54.840 0.001 0.000 0.825 137 L CB -0.413 41.649 42.059 0.005 0.000 0.937 137 L HN 0.357 nan 8.230 nan 0.000 0.450 138 E N -1.989 118.213 120.200 0.003 0.000 2.511 138 E HA 0.160 4.510 4.350 -0.000 0.000 0.209 138 E C 0.548 177.149 176.600 0.001 0.000 0.986 138 E CA -0.024 56.377 56.400 0.003 0.000 0.974 138 E CB 0.370 30.073 29.700 0.005 0.000 1.030 138 E HN 0.409 nan 8.360 nan 0.000 0.490 139 N N 0.701 119.401 118.700 0.000 0.000 2.184 139 N HA 0.042 4.782 4.740 -0.000 0.000 0.234 139 N C -0.352 175.156 175.510 -0.004 0.000 1.282 139 N CA 0.394 53.444 53.050 -0.001 0.000 0.877 139 N CB 1.693 40.181 38.487 0.001 0.000 1.184 139 N HN 0.084 nan 8.380 nan 0.000 0.510 140 T N -2.769 111.781 114.554 -0.006 0.000 2.792 140 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 140 T C -0.069 174.622 174.700 -0.015 0.000 1.310 140 T CA -0.525 61.569 62.100 -0.010 0.000 1.007 140 T CB 2.328 71.190 68.868 -0.011 0.000 1.335 140 T HN -0.299 nan 8.240 nan 0.000 0.504 141 E N 0.556 120.744 120.200 -0.020 0.000 2.463 141 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 141 E C 0.567 177.145 176.600 -0.037 0.000 1.041 141 E CA -0.218 56.166 56.400 -0.027 0.000 0.879 141 E CB -0.085 29.599 29.700 -0.027 0.000 0.997 141 E HN 0.574 nan 8.360 nan 0.000 0.478 142 L N 2.004 123.207 121.223 -0.033 0.000 2.516 142 L HA -0.068 4.272 4.340 -0.000 0.000 0.288 142 L C 1.117 177.955 176.870 -0.053 0.000 1.246 142 L CA 0.204 55.020 54.840 -0.040 0.000 0.844 142 L CB 0.015 42.056 42.059 -0.030 0.000 1.106 142 L HN 0.029 nan 8.230 nan 0.000 0.509 143 S N 1.460 117.118 115.700 -0.069 0.000 2.632 143 S HA 0.364 4.834 4.470 -0.000 0.000 0.267 143 S C 1.118 175.678 174.600 -0.067 0.000 1.276 143 S CA -0.330 57.812 58.200 -0.097 0.000 0.998 143 S CB 1.572 64.689 63.200 -0.138 0.000 0.953 143 S HN 0.706 nan 8.310 nan 0.000 0.547 144 A N 1.425 124.206 122.820 -0.065 0.000 1.958 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 144 A C 2.271 179.849 177.584 -0.010 0.000 1.178 144 A CA 2.023 54.051 52.037 -0.016 0.000 0.642 144 A CB -0.893 18.122 19.000 0.027 0.000 0.816 144 A HN 0.944 nan 8.150 nan 0.000 0.453 145 R N -0.345 120.144 120.500 -0.018 0.000 2.119 145 R HA -0.054 4.286 4.340 -0.000 0.000 0.222 145 R C 1.789 178.063 176.300 -0.044 0.000 1.088 145 R CA 1.300 57.388 56.100 -0.021 0.000 0.984 145 R CB -0.222 30.073 30.300 -0.009 0.000 0.884 145 R HN 0.666 nan 8.270 nan 0.000 0.447 146 E N 0.455 120.628 120.200 -0.046 0.000 2.208 146 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 146 E C 1.852 178.426 176.600 -0.044 0.000 0.988 146 E CA 0.540 56.912 56.400 -0.048 0.000 0.828 146 E CB 0.138 29.813 29.700 -0.042 0.000 0.763 146 E HN 0.312 nan 8.360 nan 0.000 0.478 147 I N 1.342 121.891 120.570 -0.036 0.000 2.133 147 I HA -0.181 3.989 4.170 -0.000 0.000 0.238 147 I C 2.551 178.651 176.117 -0.029 0.000 1.074 147 I CA 1.134 62.419 61.300 -0.025 0.000 1.342 147 I CB -1.399 36.592 38.000 -0.015 0.000 1.053 147 I HN 0.008 nan 8.210 nan 0.000 0.404 148 A N 0.143 122.943 122.820 -0.033 0.000 1.978 148 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 148 A C 2.223 179.751 177.584 -0.093 0.000 1.170 148 A CA 1.424 53.437 52.037 -0.040 0.000 0.636 148 A CB -0.405 18.578 19.000 -0.028 0.000 0.810 148 A HN 0.412 nan 8.150 nan 0.000 0.448 149 E N 0.133 120.256 120.200 -0.128 0.000 2.008 149 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 149 E C 2.028 178.535 176.600 -0.155 0.000 0.986 149 E CA 1.251 57.511 56.400 -0.234 0.000 0.807 149 E CB -0.314 29.272 29.700 -0.190 0.000 0.766 149 E HN 0.649 nan 8.360 nan 0.000 0.450 150 K N 0.747 121.104 120.400 -0.071 0.000 2.103 150 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 150 K C 2.134 178.739 176.600 0.007 0.000 1.048 150 K CA 1.223 57.499 56.287 -0.018 0.000 0.930 150 K CB -0.152 32.342 32.500 -0.010 0.000 0.716 150 K HN 0.044 nan 8.250 nan 0.000 0.444 151 A N 1.446 124.265 122.820 -0.002 0.000 1.877 151 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 151 A C 2.117 179.727 177.584 0.042 0.000 1.186 151 A CA 1.151 53.201 52.037 0.022 0.000 0.620 151 A CB -0.615 18.394 19.000 0.014 0.000 0.822 151 A HN 0.246 nan 8.150 nan 0.000 0.443 152 L N -0.791 120.445 121.223 0.022 0.000 2.093 152 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 152 L C 1.930 178.888 176.870 0.147 0.000 1.085 152 L CA 1.599 56.488 54.840 0.081 0.000 0.755 152 L CB -0.362 41.734 42.059 0.062 0.000 0.904 152 L HN 0.335 nan 8.230 nan 0.000 0.435 153 D N -0.137 120.351 120.400 0.146 0.000 2.117 153 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 153 D C 2.065 178.465 176.300 0.167 0.000 0.987 153 D CA 1.054 55.196 54.000 0.236 0.000 0.829 153 D CB 0.071 41.005 40.800 0.223 0.000 0.961 153 D HN 0.192 nan 8.370 nan 0.000 0.460 154 I N 1.121 121.757 120.570 0.110 0.000 2.226 154 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 154 I C 2.309 178.473 176.117 0.079 0.000 1.100 154 I CA 0.745 62.099 61.300 0.089 0.000 1.374 154 I CB -0.671 37.372 38.000 0.071 0.000 1.057 154 I HN -0.101 nan 8.210 nan 0.000 0.413 155 A N 0.222 123.099 122.820 0.094 0.000 1.841 155 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 155 A C 2.511 180.122 177.584 0.045 0.000 1.199 155 A CA 1.966 54.081 52.037 0.129 0.000 0.621 155 A CB -1.681 17.404 19.000 0.141 0.000 0.835 155 A HN 0.429 nan 8.150 nan 0.000 0.445 156 G N -0.530 108.229 108.800 -0.067 0.000 2.485 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.221 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.221 156 G C 1.030 175.864 174.900 -0.110 0.000 1.115 156 G CA 1.337 46.293 45.100 -0.240 0.000 0.751 156 G HN 0.498 nan 8.290 nan 0.000 0.567 157 D N 0.043 120.464 120.400 0.035 0.000 2.224 157 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 157 D C 2.414 178.717 176.300 0.005 0.000 0.965 157 D CA 0.469 54.540 54.000 0.119 0.000 0.852 157 D CB 0.172 41.051 40.800 0.130 0.000 0.947 157 D HN 0.435 nan 8.370 nan 0.000 0.494 158 I N -0.420 120.111 120.570 -0.065 0.000 3.039 158 I HA 0.012 4.182 4.170 -0.000 0.000 0.270 158 I C 0.998 177.001 176.117 -0.190 0.000 1.150 158 I CA -0.033 61.151 61.300 -0.193 0.000 1.448 158 I CB 0.620 38.380 38.000 -0.401 0.000 1.197 158 I HN -0.086 nan 8.210 nan 0.000 0.450 159 C N 3.049 122.304 119.300 -0.074 0.000 2.482 159 C HA 0.187 4.647 4.460 -0.000 0.000 0.378 159 C C 2.033 177.024 174.990 0.002 0.000 1.284 159 C CA -0.663 58.395 59.018 0.067 0.000 1.826 159 C CB -0.277 27.613 27.740 0.251 0.000 2.473 159 C HN 0.308 nan 8.230 nan 0.000 0.562 160 I N 4.906 125.433 120.570 -0.071 0.000 2.567 160 I HA -0.092 4.078 4.170 -0.000 0.000 0.257 160 I C 1.030 176.904 176.117 -0.405 0.000 1.184 160 I CA 1.715 62.847 61.300 -0.279 0.000 1.451 160 I CB -0.861 36.876 38.000 -0.439 0.000 1.089 160 I HN 0.761 nan 8.210 nan 0.000 0.441 161 Y N 0.025 120.340 120.300 0.026 0.000 2.524 161 Y HA 0.215 4.765 4.550 -0.000 0.000 0.266 161 Y C 0.600 176.500 175.900 0.001 0.000 1.180 161 Y CA -0.186 57.922 58.100 0.014 0.000 1.244 161 Y CB 0.156 38.627 38.460 0.019 0.000 1.125 161 Y HN -0.114 nan 8.280 nan 0.000 0.524 162 T N 1.114 115.714 114.554 0.077 0.000 2.886 162 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 162 T C -0.455 174.203 174.700 -0.070 0.000 1.012 162 T CA -0.976 61.135 62.100 0.018 0.000 0.982 162 T CB 1.555 70.441 68.868 0.030 0.000 1.018 162 T HN 0.246 nan 8.240 nan 0.000 0.451 163 N N 0.388 119.031 118.700 -0.096 0.000 2.879 163 N HA 0.377 5.117 4.740 -0.000 0.000 0.329 163 N C -0.314 174.994 175.510 -0.336 0.000 1.337 163 N CA -0.786 52.191 53.050 -0.123 0.000 0.844 163 N CB 0.172 38.663 38.487 0.007 0.000 1.236 163 N HN 0.530 nan 8.380 nan 0.000 0.601 164 H N -2.279 116.744 119.070 -0.079 0.000 2.487 164 H HA 0.328 4.884 4.556 -0.000 0.000 0.290 164 H C -1.146 173.927 175.328 -0.424 0.000 1.081 164 H CA -0.627 55.274 56.048 -0.245 0.000 1.116 164 H CB -0.431 29.277 29.762 -0.090 0.000 1.560 164 H HN 0.386 nan 8.280 nan 0.000 0.548 165 F N 2.733 122.486 119.950 -0.327 0.000 2.420 165 F HA 0.266 4.793 4.527 -0.000 0.000 0.352 165 F C -0.147 175.452 175.800 -0.335 0.000 1.108 165 F CA -0.508 57.350 58.000 -0.236 0.000 1.162 165 F CB 0.311 39.251 39.000 -0.100 0.000 1.118 165 F HN 0.182 nan 8.300 nan 0.000 0.510 166 H N 3.192 121.984 119.070 -0.463 0.000 2.710 166 H HA 0.484 5.040 4.556 -0.000 0.000 0.361 166 H C -0.714 174.378 175.328 -0.395 0.000 1.175 166 H CA -1.031 54.847 56.048 -0.282 0.000 1.206 166 H CB 2.056 31.721 29.762 -0.161 0.000 1.750 166 H HN 0.468 nan 8.280 nan 0.000 0.553 167 T N 2.789 117.341 114.554 -0.003 0.000 3.223 167 T HA 0.250 4.600 4.350 -0.000 0.000 0.334 167 T C -0.118 174.595 174.700 0.021 0.000 0.940 167 T CA -0.492 61.602 62.100 -0.010 0.000 1.272 167 T CB -0.248 68.665 68.868 0.074 0.000 0.982 167 T HN 0.206 nan 8.240 nan 0.000 0.512 168 I N 2.044 122.611 120.570 -0.004 0.000 2.612 168 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 168 I C 0.532 176.653 176.117 0.007 0.000 1.011 168 I CA -0.378 60.920 61.300 -0.003 0.000 1.326 168 I CB 0.679 38.663 38.000 -0.028 0.000 1.427 168 I HN 0.275 nan 8.210 nan 0.000 0.537 169 E N 4.061 124.271 120.200 0.016 0.000 2.621 169 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 169 E C -0.879 175.738 176.600 0.027 0.000 1.033 169 E CA -0.409 56.002 56.400 0.019 0.000 0.778 169 E CB 1.462 31.175 29.700 0.022 0.000 1.426 169 E HN 0.602 nan 8.360 nan 0.000 0.394 170 E N 2.202 122.416 120.200 0.024 0.000 2.314 170 E HA 0.528 4.878 4.350 -0.000 0.000 0.262 170 E C -1.050 175.561 176.600 0.019 0.000 1.093 170 E CA -0.703 55.716 56.400 0.032 0.000 0.908 170 E CB 0.838 30.562 29.700 0.040 0.000 1.091 170 E HN 0.161 nan 8.360 nan 0.000 0.425 171 L N 2.499 123.724 121.223 0.004 0.000 2.737 171 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 171 L C -1.376 175.425 176.870 -0.116 0.000 0.949 171 L CA -0.063 54.776 54.840 -0.001 0.000 0.952 171 L CB 1.613 43.722 42.059 0.084 0.000 1.337 171 L HN 0.580 nan 8.230 nan 0.000 0.430 172 S N 2.608 118.136 115.700 -0.287 0.000 2.549 172 S HA 0.767 5.237 4.470 -0.000 0.000 0.297 172 S C -0.132 174.306 174.600 -0.270 0.000 1.115 172 S CA 0.052 57.854 58.200 -0.664 0.000 1.059 172 S CB 1.451 64.059 63.200 -0.986 0.000 1.046 172 S HN 0.779 nan 8.310 nan 0.000 0.506 173 Y N -1.027 119.167 120.300 -0.177 0.000 2.772 173 Y HA 0.487 5.037 4.550 -0.000 0.000 0.287 173 Y C -0.071 175.809 175.900 -0.032 0.000 0.985 173 Y CA -1.028 57.026 58.100 -0.077 0.000 1.207 173 Y CB -0.917 37.513 38.460 -0.050 0.000 1.425 173 Y HN 0.605 nan 8.280 nan 0.000 0.587 174 K N 0.000 120.230 120.400 -0.283 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 174 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543