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 1hqy_1_D 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 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 2 T N 3.003 117.572 114.554 0.025 0.000 3.355 2 T HA 0.478 4.828 4.350 0.000 0.000 0.324 2 T C -0.995 173.720 174.700 0.024 0.000 0.932 2 T CA -0.653 61.465 62.100 0.032 0.000 1.032 2 T CB 0.443 69.347 68.868 0.059 0.000 1.027 2 T HN 0.683 nan 8.240 nan 0.000 0.456 3 I N 3.693 124.268 120.570 0.010 0.000 2.359 3 I HA 0.586 4.756 4.170 0.000 0.000 0.294 3 I C -0.017 176.108 176.117 0.014 0.000 0.987 3 I CA -1.057 60.252 61.300 0.016 0.000 1.225 3 I CB 1.414 39.426 38.000 0.019 0.000 1.366 3 I HN 0.320 nan 8.210 nan 0.000 0.466 4 V N 4.340 124.262 119.914 0.014 0.000 2.656 4 V HA 0.592 4.712 4.120 0.000 0.000 0.307 4 V C -0.058 176.042 176.094 0.009 0.000 1.051 4 V CA -0.613 61.691 62.300 0.006 0.000 0.893 4 V CB 1.929 33.749 31.823 -0.005 0.000 0.999 4 V HN 0.811 nan 8.190 nan 0.000 0.426 5 S N 2.833 118.542 115.700 0.014 0.000 2.521 5 S HA 0.901 5.371 4.470 0.000 0.000 0.295 5 S C -1.166 173.447 174.600 0.022 0.000 1.098 5 S CA -0.393 57.820 58.200 0.021 0.000 0.999 5 S CB 1.721 64.939 63.200 0.029 0.000 1.034 5 S HN 0.598 nan 8.310 nan 0.000 0.483 6 V N 4.541 124.473 119.914 0.029 0.000 2.888 6 V HA 0.622 4.742 4.120 0.000 0.000 0.309 6 V C -0.465 175.665 176.094 0.061 0.000 1.114 6 V CA -0.858 61.464 62.300 0.035 0.000 0.940 6 V CB 2.149 33.985 31.823 0.022 0.000 1.021 6 V HN 0.871 nan 8.190 nan 0.000 0.426 7 R N 3.295 123.836 120.500 0.069 0.000 2.480 7 R HA 0.809 5.149 4.340 0.000 0.000 0.306 7 R C -0.933 175.417 176.300 0.083 0.000 0.958 7 R CA -0.726 55.436 56.100 0.103 0.000 0.861 7 R CB 1.592 31.960 30.300 0.113 0.000 1.171 7 R HN 0.824 nan 8.270 nan 0.000 0.445 8 R N 3.529 124.082 120.500 0.088 0.000 2.808 8 R HA 0.095 4.435 4.340 0.000 0.000 0.254 8 R C -1.340 174.966 176.300 0.010 0.000 1.145 8 R CA -0.556 55.572 56.100 0.046 0.000 1.066 8 R CB 0.869 31.195 30.300 0.044 0.000 1.268 8 R HN 0.901 nan 8.270 nan 0.000 0.447 9 N N 2.146 120.808 118.700 -0.063 0.000 2.648 9 N HA -0.167 4.573 4.740 0.000 0.000 0.265 9 N C 0.358 175.611 175.510 -0.428 0.000 1.100 9 N CA 1.567 54.514 53.050 -0.172 0.000 0.715 9 N CB -0.963 37.464 38.487 -0.101 0.000 0.881 9 N HN 1.091 nan 8.380 nan 0.000 0.548 10 G N 0.284 108.750 108.800 -0.557 0.000 2.361 10 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 10 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 10 G C -0.325 173.923 174.900 -1.087 0.000 1.004 10 G CA 1.000 45.385 45.100 -1.192 0.000 0.870 10 G HN 0.890 nan 8.290 nan 0.000 0.510 11 H N -2.042 116.863 119.070 -0.274 0.000 2.894 11 H HA 0.678 5.234 4.556 0.000 0.000 0.367 11 H C -0.798 174.625 175.328 0.160 0.000 1.144 11 H CA -0.424 55.630 56.048 0.009 0.000 1.180 11 H CB 2.190 31.936 29.762 -0.026 0.000 1.758 11 H HN 0.443 nan 8.280 nan 0.000 0.541 12 V N 3.985 124.099 119.914 0.333 0.000 2.610 12 V HA 0.479 4.599 4.120 0.000 0.000 0.298 12 V C -0.955 175.211 176.094 0.120 0.000 1.067 12 V CA -0.595 61.827 62.300 0.205 0.000 0.894 12 V CB 1.355 33.294 31.823 0.193 0.000 1.015 12 V HN 0.600 nan 8.190 nan 0.000 0.432 13 V N 5.279 125.235 119.914 0.070 0.000 2.919 13 V HA 0.850 4.970 4.120 0.000 0.000 0.316 13 V C -0.922 175.187 176.094 0.026 0.000 1.077 13 V CA -0.757 61.562 62.300 0.032 0.000 0.977 13 V CB 2.076 33.898 31.823 -0.002 0.000 1.039 13 V HN 0.708 nan 8.190 nan 0.000 0.441 14 I N 2.381 122.962 120.570 0.018 0.000 2.499 14 I HA 0.873 5.043 4.170 0.000 0.000 0.288 14 I C 0.030 176.155 176.117 0.013 0.000 1.048 14 I CA -0.364 60.950 61.300 0.023 0.000 1.062 14 I CB 1.724 39.746 38.000 0.037 0.000 1.238 14 I HN 1.162 nan 8.210 nan 0.000 0.426 15 A N 4.260 127.085 122.820 0.007 0.000 2.402 15 A HA 0.895 5.215 4.320 0.000 0.000 0.291 15 A C -0.409 177.191 177.584 0.028 0.000 1.051 15 A CA -0.315 51.722 52.037 -0.000 0.000 0.716 15 A CB 1.157 20.119 19.000 -0.064 0.000 1.223 15 A HN 0.795 nan 8.150 nan 0.000 0.425 16 G N 1.013 109.853 108.800 0.067 0.000 2.644 16 G HA2 0.656 4.616 3.960 0.000 0.000 0.307 16 G HA3 0.656 4.616 3.960 0.000 0.000 0.307 16 G C -0.641 174.359 174.900 0.167 0.000 1.250 16 G CA -0.230 44.921 45.100 0.085 0.000 0.996 16 G HN 0.792 nan 8.290 nan 0.000 0.489 17 D N -1.583 118.903 120.400 0.144 0.000 2.496 17 D HA 0.491 5.131 4.640 0.000 0.000 0.283 17 D C 0.606 177.025 176.300 0.198 0.000 1.214 17 D CA -0.113 53.987 54.000 0.166 0.000 1.089 17 D CB 1.187 42.033 40.800 0.077 0.000 1.141 17 D HN 0.704 nan 8.370 nan 0.000 0.580 18 G N -0.842 108.068 108.800 0.183 0.000 4.683 18 G HA2 0.131 4.091 3.960 0.000 0.000 0.273 18 G HA3 0.131 4.091 3.960 0.000 0.000 0.273 18 G C -0.366 174.497 174.900 -0.062 0.000 1.065 18 G CA -0.355 44.782 45.100 0.062 0.000 0.837 18 G HN 0.434 nan 8.290 nan 0.000 0.526 19 Q N 0.841 120.632 119.800 -0.015 0.000 2.293 19 Q HA 0.722 5.062 4.340 0.000 0.000 0.261 19 Q C -0.737 175.257 176.000 -0.010 0.000 0.960 19 Q CA -0.638 55.157 55.803 -0.013 0.000 0.882 19 Q CB 1.774 30.526 28.738 0.024 0.000 1.275 19 Q HN 0.214 nan 8.270 nan 0.000 0.445 20 A N 3.211 126.023 122.820 -0.014 0.000 2.318 20 A HA 0.705 5.025 4.320 0.000 0.000 0.317 20 A C -0.782 176.814 177.584 0.020 0.000 1.159 20 A CA -0.460 51.572 52.037 -0.009 0.000 0.799 20 A CB 1.646 20.634 19.000 -0.020 0.000 1.194 20 A HN 0.730 nan 8.150 nan 0.000 0.479 21 T N 1.613 116.188 114.554 0.035 0.000 2.932 21 T HA 0.701 5.051 4.350 0.000 0.000 0.289 21 T C -0.775 173.948 174.700 0.037 0.000 1.039 21 T CA -0.425 61.718 62.100 0.072 0.000 1.024 21 T CB 1.413 70.399 68.868 0.195 0.000 1.090 21 T HN 0.667 nan 8.240 nan 0.000 0.496 22 L N 1.657 122.911 121.223 0.051 0.000 2.617 22 L HA 0.524 4.864 4.340 0.000 0.000 0.259 22 L C 0.551 177.449 176.870 0.047 0.000 0.995 22 L CA 0.271 55.130 54.840 0.031 0.000 0.899 22 L CB -0.067 42.004 42.059 0.020 0.000 1.181 22 L HN 0.998 nan 8.230 nan 0.000 0.437 23 G N 3.674 112.507 108.800 0.055 0.000 2.652 23 G HA2 -0.318 3.642 3.960 0.000 0.000 0.278 23 G HA3 -0.318 3.642 3.960 0.000 0.000 0.278 23 G C 0.324 175.289 174.900 0.107 0.000 1.263 23 G CA 0.382 45.522 45.100 0.066 0.000 0.966 23 G HN 0.601 nan 8.290 nan 0.000 0.544 24 N N 2.088 120.832 118.700 0.074 0.000 2.291 24 N HA 0.327 5.067 4.740 0.000 0.000 0.244 24 N C 0.246 175.781 175.510 0.042 0.000 1.216 24 N CA 1.068 54.156 53.050 0.063 0.000 0.879 24 N CB 1.201 39.710 38.487 0.037 0.000 1.167 24 N HN 1.108 nan 8.380 nan 0.000 0.515 25 T N -3.038 111.546 114.554 0.050 0.000 2.883 25 T HA 0.499 4.849 4.350 0.000 0.000 0.301 25 T C -0.434 174.289 174.700 0.039 0.000 1.158 25 T CA -0.618 61.502 62.100 0.033 0.000 1.007 25 T CB 1.926 70.807 68.868 0.021 0.000 1.186 25 T HN -0.227 nan 8.240 nan 0.000 0.499 26 V N 3.914 123.843 119.914 0.025 0.000 2.461 26 V HA 0.303 4.423 4.120 0.000 0.000 0.275 26 V C 1.541 177.640 176.094 0.008 0.000 1.047 26 V CA -0.636 61.677 62.300 0.021 0.000 0.955 26 V CB 0.858 32.687 31.823 0.010 0.000 0.988 26 V HN 1.072 nan 8.190 nan 0.000 0.471 27 M N 3.733 123.337 119.600 0.006 0.000 2.155 27 M HA 0.157 4.637 4.480 0.000 0.000 0.258 27 M C 0.998 177.287 176.300 -0.017 0.000 1.092 27 M CA 1.635 56.934 55.300 -0.002 0.000 1.153 27 M CB 0.288 32.888 32.600 0.001 0.000 1.316 27 M HN 0.570 nan 8.290 nan 0.000 0.431 28 K N -0.968 119.414 120.400 -0.031 0.000 2.385 28 K HA 0.438 4.758 4.320 0.000 0.000 0.248 28 K C -0.316 176.232 176.600 -0.086 0.000 0.955 28 K CA -0.179 56.071 56.287 -0.061 0.000 0.816 28 K CB 1.965 34.425 32.500 -0.066 0.000 1.250 28 K HN 0.271 nan 8.250 nan 0.000 0.434 29 G N 1.314 110.032 108.800 -0.136 0.000 3.735 29 G HA2 0.088 4.048 3.960 0.000 0.000 0.283 29 G HA3 0.088 4.048 3.960 0.000 0.000 0.283 29 G C -0.538 174.140 174.900 -0.371 0.000 1.007 29 G CA -0.399 44.604 45.100 -0.161 0.000 0.821 29 G HN 0.788 nan 8.290 nan 0.000 0.505 30 N N -0.442 117.948 118.700 -0.516 0.000 2.651 30 N HA 0.245 4.985 4.740 0.000 0.000 0.277 30 N C -1.031 174.096 175.510 -0.639 0.000 1.787 30 N CA -0.554 51.810 53.050 -1.143 0.000 0.818 30 N CB 1.434 39.240 38.487 -1.135 0.000 1.316 30 N HN -0.138 nan 8.380 nan 0.000 0.503 31 V N 0.971 120.690 119.914 -0.325 0.000 2.461 31 V HA 0.146 4.266 4.120 0.000 0.000 0.275 31 V C 0.737 176.851 176.094 0.035 0.000 1.047 31 V CA -0.475 61.762 62.300 -0.104 0.000 0.955 31 V CB 1.288 33.067 31.823 -0.074 0.000 0.988 31 V HN 0.449 nan 8.190 nan 0.000 0.471 32 K N 4.618 125.081 120.400 0.105 0.000 2.228 32 K HA 0.162 4.482 4.320 0.000 0.000 0.284 32 K C 0.769 177.479 176.600 0.183 0.000 1.088 32 K CA -0.014 56.388 56.287 0.191 0.000 0.941 32 K CB 0.101 32.708 32.500 0.179 0.000 1.158 32 K HN 0.608 nan 8.250 nan 0.000 0.438 33 K N 1.610 122.070 120.400 0.099 0.000 2.393 33 K HA 0.086 4.406 4.320 0.000 0.000 0.193 33 K C -0.255 176.434 176.600 0.148 0.000 1.026 33 K CA 0.085 56.320 56.287 -0.085 0.000 1.064 33 K CB 0.745 33.138 32.500 -0.179 0.000 0.833 33 K HN 0.222 nan 8.250 nan 0.000 0.521 34 V N 2.550 122.578 119.914 0.190 0.000 2.709 34 V HA 0.389 4.509 4.120 0.000 0.000 0.308 34 V C -0.167 175.976 176.094 0.082 0.000 1.062 34 V CA -1.002 61.387 62.300 0.148 0.000 0.901 34 V CB 1.771 33.644 31.823 0.084 0.000 1.003 34 V HN 0.256 nan 8.190 nan 0.000 0.425 35 R N 3.706 124.193 120.500 -0.022 0.000 3.270 35 R HA 0.794 5.134 4.340 0.000 0.000 0.252 35 R C -1.079 175.141 176.300 -0.134 0.000 1.331 35 R CA -1.173 54.867 56.100 -0.100 0.000 1.028 35 R CB 1.933 32.113 30.300 -0.201 0.000 1.450 35 R HN 0.508 nan 8.270 nan 0.000 0.471 36 R N -0.244 120.168 120.500 -0.147 0.000 2.855 36 R HA 0.732 5.072 4.340 0.000 0.000 0.266 36 R C -0.994 175.244 176.300 -0.105 0.000 1.034 36 R CA -0.927 55.115 56.100 -0.097 0.000 0.944 36 R CB 2.421 32.697 30.300 -0.040 0.000 1.219 36 R HN 0.670 nan 8.270 nan 0.000 0.474 37 L N -2.385 118.822 121.223 -0.026 0.000 2.947 37 L HA 0.461 4.801 4.340 0.000 0.000 0.267 37 L C -1.130 175.822 176.870 0.135 0.000 1.004 37 L CA -1.129 53.729 54.840 0.029 0.000 0.937 37 L CB 1.122 43.195 42.059 0.023 0.000 1.496 37 L HN 0.699 nan 8.230 nan 0.000 0.409 38 Y N 1.855 122.128 120.300 -0.044 0.000 3.004 38 Y HA -0.247 4.303 4.550 0.000 0.000 0.160 38 Y C 0.588 176.464 175.900 -0.041 0.000 1.739 38 Y CA 1.268 59.333 58.100 -0.060 0.000 0.959 38 Y CB -1.491 36.907 38.460 -0.103 0.000 1.460 38 Y HN 1.010 nan 8.280 nan 0.000 0.385 39 N N 1.608 120.225 118.700 -0.137 0.000 2.758 39 N HA -0.200 4.540 4.740 0.000 0.000 0.248 39 N C -0.247 175.228 175.510 -0.060 0.000 1.076 39 N CA 1.640 54.605 53.050 -0.142 0.000 0.696 39 N CB -0.805 37.528 38.487 -0.257 0.000 0.979 39 N HN 0.667 nan 8.380 nan 0.000 0.550 40 D N -1.990 118.401 120.400 -0.015 0.000 2.845 40 D HA -0.249 4.391 4.640 0.000 0.000 0.229 40 D C 0.925 177.238 176.300 0.021 0.000 1.170 40 D CA 1.459 55.462 54.000 0.004 0.000 0.717 40 D CB -0.516 40.282 40.800 -0.005 0.000 1.073 40 D HN 0.695 nan 8.370 nan 0.000 0.424 41 K N -0.836 119.591 120.400 0.044 0.000 2.211 41 K HA 0.115 4.435 4.320 0.000 0.000 0.201 41 K C 0.689 177.334 176.600 0.074 0.000 1.052 41 K CA 0.479 56.803 56.287 0.062 0.000 0.973 41 K CB 0.825 33.385 32.500 0.099 0.000 0.766 41 K HN 0.007 nan 8.250 nan 0.000 0.466 42 V N 4.605 124.582 119.914 0.105 0.000 2.370 42 V HA 0.198 4.318 4.120 0.000 0.000 0.279 42 V C -0.079 176.050 176.094 0.058 0.000 1.029 42 V CA -0.937 61.420 62.300 0.096 0.000 0.870 42 V CB 1.206 33.118 31.823 0.149 0.000 0.984 42 V HN 0.147 nan 8.190 nan 0.000 0.451 43 I N 2.571 123.164 120.570 0.039 0.000 2.498 43 I HA 1.010 5.180 4.170 0.000 0.000 0.301 43 I C -0.163 175.951 176.117 -0.005 0.000 0.984 43 I CA -0.742 60.560 61.300 0.002 0.000 1.204 43 I CB 1.420 39.428 38.000 0.013 0.000 1.362 43 I HN 0.661 nan 8.210 nan 0.000 0.471 44 A N 3.111 125.890 122.820 -0.070 0.000 2.606 44 A HA 0.925 5.245 4.320 0.000 0.000 0.293 44 A C -0.524 177.075 177.584 0.025 0.000 1.082 44 A CA -0.130 51.877 52.037 -0.049 0.000 0.685 44 A CB 1.450 20.346 19.000 -0.173 0.000 1.284 44 A HN 1.296 nan 8.150 nan 0.000 0.408 45 G N -0.806 108.119 108.800 0.210 0.000 2.605 45 G HA2 0.944 4.904 3.960 0.000 0.000 0.296 45 G HA3 0.944 4.904 3.960 0.000 0.000 0.296 45 G C -1.047 174.200 174.900 0.579 0.000 1.304 45 G CA -0.228 45.074 45.100 0.335 0.000 0.941 45 G HN 1.860 nan 8.290 nan 0.000 0.475 46 F N -2.096 117.972 119.950 0.196 0.000 2.817 46 F HA 0.877 5.404 4.527 0.000 0.000 0.317 46 F C -0.803 175.044 175.800 0.077 0.000 1.168 46 F CA -1.936 56.149 58.000 0.141 0.000 0.911 46 F CB 1.481 40.563 39.000 0.136 0.000 1.337 46 F HN 1.060 nan 8.300 nan 0.000 0.464 47 A N 0.972 123.758 122.820 -0.057 0.000 2.530 47 A HA 0.884 5.204 4.320 0.000 0.000 0.279 47 A C -0.290 177.301 177.584 0.012 0.000 1.109 47 A CA 0.133 52.078 52.037 -0.153 0.000 0.763 47 A CB 0.596 19.551 19.000 -0.075 0.000 1.257 47 A HN 2.373 nan 8.150 nan 0.000 0.424 48 G N 0.729 109.535 108.800 0.011 0.000 2.566 48 G HA2 0.585 4.545 3.960 0.000 0.000 0.138 48 G HA3 0.585 4.545 3.960 0.000 0.000 0.138 48 G C 0.401 175.374 174.900 0.123 0.000 1.133 48 G CA 0.498 45.657 45.100 0.099 0.000 1.037 48 G HN 1.459 nan 8.290 nan 0.000 0.491 49 G N -1.377 107.511 108.800 0.146 0.000 2.468 49 G HA2 0.433 4.393 3.960 0.000 0.000 0.264 49 G HA3 0.433 4.393 3.960 0.000 0.000 0.264 49 G C 0.711 175.754 174.900 0.239 0.000 1.460 49 G CA 1.341 46.524 45.100 0.139 0.000 1.060 49 G HN 1.026 nan 8.290 nan 0.000 0.543 50 T N -0.614 114.058 114.554 0.197 0.000 2.975 50 T HA 0.381 4.731 4.350 0.000 0.000 0.261 50 T C 1.848 176.672 174.700 0.207 0.000 0.984 50 T CA 0.671 62.907 62.100 0.226 0.000 0.911 50 T CB 0.691 69.680 68.868 0.203 0.000 1.127 50 T HN 0.555 nan 8.240 nan 0.000 0.514 51 A N 1.245 124.186 122.820 0.202 0.000 2.035 51 A HA 0.179 4.499 4.320 0.000 0.000 0.208 51 A C 1.709 179.360 177.584 0.112 0.000 1.206 51 A CA 0.391 52.584 52.037 0.261 0.000 0.773 51 A CB -0.076 19.018 19.000 0.157 0.000 0.878 51 A HN 0.187 nan 8.150 nan 0.000 0.469 52 D N 1.018 121.435 120.400 0.028 0.000 2.182 52 D HA -0.076 4.564 4.640 0.000 0.000 0.201 52 D C 2.080 178.239 176.300 -0.236 0.000 0.986 52 D CA 1.417 55.367 54.000 -0.082 0.000 0.847 52 D CB -0.269 40.508 40.800 -0.039 0.000 0.942 52 D HN 0.429 nan 8.370 nan 0.000 0.467 53 A N 0.072 122.736 122.820 -0.259 0.000 1.873 53 A HA -0.131 4.189 4.320 0.000 0.000 0.215 53 A C 2.135 179.503 177.584 -0.360 0.000 1.186 53 A CA 0.881 52.551 52.037 -0.612 0.000 0.616 53 A CB -1.025 17.457 19.000 -0.863 0.000 0.823 53 A HN 0.169 nan 8.150 nan 0.000 0.442 54 F N 0.613 120.479 119.950 -0.139 0.000 2.069 54 F HA -0.190 4.337 4.527 0.000 0.000 0.298 54 F C 2.844 178.592 175.800 -0.087 0.000 1.113 54 F CA 2.001 59.965 58.000 -0.061 0.000 1.214 54 F CB -0.529 38.449 39.000 -0.036 0.000 0.978 54 F HN 0.161 nan 8.300 nan 0.000 0.474 55 T N 0.469 115.064 114.554 0.067 0.000 2.821 55 T HA -0.121 4.229 4.350 0.000 0.000 0.267 55 T C 2.045 176.650 174.700 -0.158 0.000 1.046 55 T CA 1.065 63.141 62.100 -0.041 0.000 1.139 55 T CB -0.358 68.462 68.868 -0.079 0.000 0.871 55 T HN 0.140 nan 8.240 nan 0.000 0.454 56 L N -0.601 120.428 121.223 -0.324 0.000 2.049 56 L HA 0.083 4.423 4.340 0.000 0.000 0.203 56 L C 2.265 178.944 176.870 -0.318 0.000 1.074 56 L CA 1.112 55.647 54.840 -0.510 0.000 0.749 56 L CB -0.454 41.082 42.059 -0.872 0.000 0.907 56 L HN 0.163 nan 8.230 nan 0.000 0.439 57 F N 0.494 120.327 119.950 -0.195 0.000 2.216 57 F HA -0.185 4.342 4.527 0.000 0.000 0.300 57 F C 2.551 178.383 175.800 0.053 0.000 1.085 57 F CA 1.124 59.079 58.000 -0.075 0.000 1.326 57 F CB -0.541 38.348 39.000 -0.186 0.000 1.027 57 F HN 0.121 nan 8.300 nan 0.000 0.497 58 E N -0.088 120.228 120.200 0.193 0.000 2.072 58 E HA -0.205 4.145 4.350 0.000 0.000 0.191 58 E C 2.143 178.815 176.600 0.120 0.000 0.985 58 E CA 0.812 57.306 56.400 0.157 0.000 0.801 58 E CB -0.278 29.506 29.700 0.140 0.000 0.750 58 E HN 0.232 nan 8.360 nan 0.000 0.452 59 L N 0.138 121.411 121.223 0.083 0.000 2.201 59 L HA -0.087 4.253 4.340 0.000 0.000 0.212 59 L C 1.743 178.688 176.870 0.125 0.000 1.105 59 L CA 1.482 56.361 54.840 0.066 0.000 0.775 59 L CB -0.459 41.605 42.059 0.007 0.000 0.913 59 L HN 0.127 nan 8.230 nan 0.000 0.440 60 F N 0.062 120.013 119.950 0.002 0.000 2.293 60 F HA -0.007 4.520 4.527 0.000 0.000 0.297 60 F C 2.299 178.115 175.800 0.026 0.000 1.089 60 F CA 1.014 59.023 58.000 0.016 0.000 1.377 60 F CB -0.075 38.968 39.000 0.072 0.000 1.051 60 F HN 0.152 nan 8.300 nan 0.000 0.511 61 E N 0.179 120.429 120.200 0.082 0.000 2.077 61 E HA -0.221 4.129 4.350 0.000 0.000 0.193 61 E C 2.374 178.980 176.600 0.010 0.000 0.989 61 E CA 1.072 57.496 56.400 0.041 0.000 0.800 61 E CB -0.246 29.522 29.700 0.114 0.000 0.746 61 E HN 0.424 nan 8.360 nan 0.000 0.452 62 R N 0.642 121.156 120.500 0.022 0.000 2.064 62 R HA -0.075 4.265 4.340 0.000 0.000 0.228 62 R C 2.368 178.666 176.300 -0.003 0.000 1.144 62 R CA 1.019 57.138 56.100 0.032 0.000 0.932 62 R CB -0.018 30.309 30.300 0.045 0.000 0.833 62 R HN -0.083 nan 8.270 nan 0.000 0.429 63 K N 0.852 121.236 120.400 -0.025 0.000 2.127 63 K HA -0.238 4.082 4.320 0.000 0.000 0.212 63 K C 2.090 178.628 176.600 -0.103 0.000 1.050 63 K CA 1.505 57.780 56.287 -0.020 0.000 0.929 63 K CB -0.666 31.800 32.500 -0.057 0.000 0.715 63 K HN 0.251 nan 8.250 nan 0.000 0.457 64 L N 1.094 122.078 121.223 -0.398 0.000 1.970 64 L HA -0.229 4.111 4.340 0.000 0.000 0.212 64 L C 2.548 179.245 176.870 -0.288 0.000 1.071 64 L CA 1.933 56.376 54.840 -0.662 0.000 0.751 64 L CB -0.598 40.544 42.059 -1.528 0.000 0.889 64 L HN 0.376 nan 8.230 nan 0.000 0.432 65 E N -0.317 119.903 120.200 0.033 0.000 2.418 65 E HA -0.239 4.111 4.350 0.000 0.000 0.197 65 E C 2.012 178.673 176.600 0.101 0.000 1.026 65 E CA 0.704 57.259 56.400 0.258 0.000 0.862 65 E CB -0.183 29.712 29.700 0.325 0.000 0.799 65 E HN 0.532 nan 8.360 nan 0.000 0.518 66 M N 0.544 120.192 119.600 0.081 0.000 2.561 66 M HA 0.044 4.524 4.480 0.000 0.000 0.238 66 M C -0.409 175.817 176.300 -0.124 0.000 1.131 66 M CA 0.671 55.993 55.300 0.037 0.000 1.046 66 M CB 0.317 32.994 32.600 0.128 0.000 1.532 66 M HN 0.091 nan 8.290 nan 0.000 0.497 67 H N -0.120 118.934 119.070 -0.027 0.000 2.946 67 H HA 0.218 4.774 4.556 0.000 0.000 0.217 67 H C -0.853 174.473 175.328 -0.004 0.000 1.393 67 H CA -0.495 55.539 56.048 -0.022 0.000 1.306 67 H CB -0.015 29.726 29.762 -0.035 0.000 2.062 67 H HN 0.215 nan 8.280 nan 0.000 0.520 68 Q N 0.906 120.760 119.800 0.089 0.000 2.355 68 Q HA -0.251 4.089 4.340 0.000 0.000 0.359 68 Q C 1.364 177.442 176.000 0.131 0.000 1.244 68 Q CA 0.894 56.766 55.803 0.115 0.000 1.142 68 Q CB -0.918 27.872 28.738 0.086 0.000 1.280 68 Q HN 1.028 nan 8.270 nan 0.000 0.300 69 G N 1.108 109.975 108.800 0.111 0.000 2.332 69 G HA2 -0.396 3.564 3.960 0.000 0.000 0.302 69 G HA3 -0.396 3.564 3.960 0.000 0.000 0.302 69 G C 0.183 175.047 174.900 -0.059 0.000 1.005 69 G CA 0.884 45.957 45.100 -0.044 0.000 0.713 69 G HN 0.840 nan 8.290 nan 0.000 0.526 70 H N 1.268 120.301 119.070 -0.062 0.000 3.432 70 H HA 0.110 4.666 4.556 0.000 0.000 0.252 70 H C 1.824 177.105 175.328 -0.078 0.000 1.397 70 H CA 0.170 56.194 56.048 -0.040 0.000 1.549 70 H CB -0.151 29.610 29.762 -0.001 0.000 1.699 70 H HN 0.211 nan 8.280 nan 0.000 0.523 71 L N 5.300 126.418 121.223 -0.175 0.000 2.085 71 L HA -0.280 4.060 4.340 0.000 0.000 0.218 71 L C 1.660 178.548 176.870 0.030 0.000 1.080 71 L CA 1.967 56.750 54.840 -0.095 0.000 0.776 71 L CB -0.866 41.146 42.059 -0.077 0.000 0.891 71 L HN 0.435 nan 8.230 nan 0.000 0.437 72 V N -0.453 119.460 119.914 -0.001 0.000 2.343 72 V HA -0.219 3.901 4.120 0.000 0.000 0.247 72 V C 2.720 178.938 176.094 0.206 0.000 1.051 72 V CA 1.788 64.171 62.300 0.138 0.000 1.036 72 V CB -0.826 31.100 31.823 0.172 0.000 0.654 72 V HN 0.327 nan 8.190 nan 0.000 0.451 73 K N 0.727 121.322 120.400 0.325 0.000 2.031 73 K HA 0.056 4.376 4.320 0.000 0.000 0.205 73 K C 2.341 178.895 176.600 -0.076 0.000 1.049 73 K CA 1.628 57.952 56.287 0.061 0.000 0.939 73 K CB -0.863 31.631 32.500 -0.010 0.000 0.717 73 K HN 0.425 nan 8.250 nan 0.000 0.438 74 A N 1.071 123.852 122.820 -0.065 0.000 1.948 74 A HA -0.176 4.144 4.320 0.000 0.000 0.220 74 A C 2.332 179.965 177.584 0.081 0.000 1.177 74 A CA 2.392 54.340 52.037 -0.149 0.000 0.636 74 A CB -0.622 18.173 19.000 -0.343 0.000 0.815 74 A HN 0.355 nan 8.150 nan 0.000 0.449 75 A N -0.919 122.049 122.820 0.248 0.000 1.840 75 A HA 0.015 4.335 4.320 0.000 0.000 0.214 75 A C 2.268 179.938 177.584 0.143 0.000 1.198 75 A CA 1.577 53.811 52.037 0.329 0.000 0.608 75 A CB -1.271 17.878 19.000 0.250 0.000 0.839 75 A HN 0.846 nan 8.150 nan 0.000 0.443 76 V N 0.088 120.049 119.914 0.079 0.000 2.546 76 V HA -0.222 3.898 4.120 0.000 0.000 0.254 76 V C 2.414 178.516 176.094 0.014 0.000 1.076 76 V CA 2.737 65.060 62.300 0.037 0.000 1.087 76 V CB -0.511 31.324 31.823 0.019 0.000 0.674 76 V HN 0.597 nan 8.190 nan 0.000 0.470 77 E N -0.333 119.850 120.200 -0.029 0.000 2.051 77 E HA -0.128 4.222 4.350 0.000 0.000 0.189 77 E C 2.067 178.683 176.600 0.028 0.000 0.979 77 E CA 1.388 57.748 56.400 -0.066 0.000 0.803 77 E CB -0.393 29.151 29.700 -0.261 0.000 0.761 77 E HN 0.551 nan 8.360 nan 0.000 0.451 78 L N 1.351 122.628 121.223 0.091 0.000 1.971 78 L HA -0.143 4.197 4.340 0.000 0.000 0.215 78 L C 2.241 179.214 176.870 0.173 0.000 1.072 78 L CA 2.661 57.589 54.840 0.146 0.000 0.758 78 L CB -1.233 40.968 42.059 0.237 0.000 0.889 78 L HN 0.072 nan 8.230 nan 0.000 0.433 79 A N -0.766 122.164 122.820 0.183 0.000 2.084 79 A HA -0.257 4.063 4.320 0.000 0.000 0.221 79 A C 2.373 180.048 177.584 0.152 0.000 1.161 79 A CA 1.931 54.094 52.037 0.210 0.000 0.653 79 A CB -0.716 18.345 19.000 0.101 0.000 0.802 79 A HN 0.522 nan 8.150 nan 0.000 0.457 80 K N 0.071 120.534 120.400 0.106 0.000 2.007 80 K HA -0.143 4.177 4.320 0.000 0.000 0.206 80 K C 1.292 177.951 176.600 0.099 0.000 1.047 80 K CA 1.705 58.036 56.287 0.074 0.000 0.937 80 K CB -0.455 32.072 32.500 0.045 0.000 0.718 80 K HN 0.414 nan 8.250 nan 0.000 0.438 81 D N -0.018 120.449 120.400 0.111 0.000 2.123 81 D HA -0.204 4.436 4.640 0.000 0.000 0.196 81 D C 1.664 178.071 176.300 0.179 0.000 0.992 81 D CA 0.690 54.755 54.000 0.108 0.000 0.833 81 D CB -0.430 40.416 40.800 0.078 0.000 0.954 81 D HN 0.309 nan 8.370 nan 0.000 0.455 82 W N 2.314 123.607 121.300 -0.012 0.000 2.304 82 W HA -0.154 4.506 4.660 0.000 0.000 0.315 82 W C 2.166 178.673 176.519 -0.021 0.000 1.233 82 W CA 1.183 58.514 57.345 -0.022 0.000 1.261 82 W CB -0.481 28.957 29.460 -0.037 0.000 1.150 82 W HN -0.056 nan 8.180 nan 0.000 0.494 83 R N -0.964 119.636 120.500 0.167 0.000 2.300 83 R HA -0.002 4.338 4.340 0.000 0.000 0.199 83 R C 1.501 177.826 176.300 0.042 0.000 0.920 83 R CA 1.433 57.542 56.100 0.015 0.000 1.046 83 R CB 0.060 30.321 30.300 -0.065 0.000 0.984 83 R HN -0.000 nan 8.270 nan 0.000 0.493 84 T N -0.640 113.958 114.554 0.074 0.000 3.000 84 T HA 0.033 4.383 4.350 0.000 0.000 0.248 84 T C -0.001 174.733 174.700 0.057 0.000 1.034 84 T CA -0.009 62.122 62.100 0.052 0.000 1.060 84 T CB 0.330 69.224 68.868 0.044 0.000 0.983 84 T HN 0.127 nan 8.240 nan 0.000 0.482 85 D N 1.617 122.063 120.400 0.077 0.000 2.339 85 D HA 0.144 4.784 4.640 0.000 0.000 0.241 85 D C 0.948 177.286 176.300 0.062 0.000 1.183 85 D CA -0.213 53.824 54.000 0.061 0.000 0.859 85 D CB 0.907 41.741 40.800 0.056 0.000 1.067 85 D HN 0.164 nan 8.370 nan 0.000 0.484 86 R N 2.760 123.287 120.500 0.044 0.000 2.159 86 R HA -0.252 4.088 4.340 0.000 0.000 0.249 86 R C 2.180 178.505 176.300 0.042 0.000 1.136 86 R CA 1.740 57.863 56.100 0.039 0.000 0.951 86 R CB -0.238 30.078 30.300 0.026 0.000 0.876 86 R HN 0.542 nan 8.270 nan 0.000 0.440 87 M N 0.707 120.327 119.600 0.033 0.000 2.286 87 M HA -0.189 4.291 4.480 0.000 0.000 0.262 87 M C 2.552 178.873 176.300 0.035 0.000 1.071 87 M CA 1.824 57.139 55.300 0.025 0.000 1.091 87 M CB -1.220 31.388 32.600 0.013 0.000 1.260 87 M HN 0.167 nan 8.290 nan 0.000 0.442 88 L N -0.594 120.649 121.223 0.033 0.000 2.064 88 L HA -0.255 4.085 4.340 0.000 0.000 0.216 88 L C 2.622 179.579 176.870 0.146 0.000 1.077 88 L CA 1.500 56.359 54.840 0.032 0.000 0.766 88 L CB -0.881 41.193 42.059 0.024 0.000 0.890 88 L HN 0.407 nan 8.230 nan 0.000 0.435 89 R N 0.403 121.003 120.500 0.168 0.000 2.303 89 R HA -0.152 4.188 4.340 0.000 0.000 0.225 89 R C 1.892 178.280 176.300 0.147 0.000 1.114 89 R CA 0.876 57.087 56.100 0.185 0.000 1.007 89 R CB 0.113 30.474 30.300 0.101 0.000 0.861 89 R HN 0.300 nan 8.270 nan 0.000 0.471 90 K N 0.360 120.828 120.400 0.114 0.000 2.262 90 K HA 0.007 4.327 4.320 0.000 0.000 0.200 90 K C 0.479 177.141 176.600 0.104 0.000 1.049 90 K CA 0.354 56.691 56.287 0.084 0.000 0.979 90 K CB -0.034 32.496 32.500 0.051 0.000 0.773 90 K HN 0.136 nan 8.250 nan 0.000 0.474 91 L N 1.418 122.720 121.223 0.133 0.000 2.292 91 L HA 0.347 4.687 4.340 0.000 0.000 0.284 91 L C -0.072 176.978 176.870 0.300 0.000 1.065 91 L CA -0.804 54.115 54.840 0.133 0.000 0.806 91 L CB 0.491 42.561 42.059 0.018 0.000 1.175 91 L HN 0.058 nan 8.230 nan 0.000 0.431 92 E N 2.402 122.739 120.200 0.229 0.000 2.212 92 E HA 0.968 5.318 4.350 0.000 0.000 0.270 92 E C -0.569 176.201 176.600 0.284 0.000 0.956 92 E CA -1.055 55.511 56.400 0.277 0.000 0.825 92 E CB 2.016 31.786 29.700 0.117 0.000 1.167 92 E HN 0.997 nan 8.360 nan 0.000 0.400 93 A N 1.496 124.529 122.820 0.354 0.000 2.343 93 A HA 0.455 4.775 4.320 0.000 0.000 0.296 93 A C -1.921 175.834 177.584 0.284 0.000 1.020 93 A CA -0.931 51.273 52.037 0.279 0.000 0.579 93 A CB 0.715 19.848 19.000 0.222 0.000 1.441 93 A HN 0.490 nan 8.150 nan 0.000 0.552 94 L N 0.836 122.187 121.223 0.212 0.000 2.492 94 L HA 0.376 4.716 4.340 0.000 0.000 0.258 94 L C -1.525 175.443 176.870 0.164 0.000 1.028 94 L CA -0.475 54.458 54.840 0.155 0.000 0.900 94 L CB 1.246 43.345 42.059 0.067 0.000 1.191 94 L HN 0.591 nan 8.230 nan 0.000 0.459 95 L N 3.003 124.319 121.223 0.154 0.000 2.360 95 L HA 0.453 4.793 4.340 0.000 0.000 0.276 95 L C 0.615 177.545 176.870 0.099 0.000 1.121 95 L CA 0.419 55.317 54.840 0.097 0.000 0.845 95 L CB 1.227 43.231 42.059 -0.091 0.000 1.143 95 L HN 0.535 nan 8.230 nan 0.000 0.452 96 A N 4.653 127.567 122.820 0.156 0.000 2.277 96 A HA 0.739 5.059 4.320 0.000 0.000 0.318 96 A C -0.656 176.980 177.584 0.087 0.000 1.339 96 A CA -0.488 51.607 52.037 0.096 0.000 0.875 96 A CB 0.639 19.697 19.000 0.098 0.000 1.158 96 A HN 0.414 nan 8.150 nan 0.000 0.514 97 V N 1.333 121.266 119.914 0.032 0.000 2.715 97 V HA 0.929 5.049 4.120 0.000 0.000 0.310 97 V C 0.396 176.522 176.094 0.052 0.000 1.054 97 V CA 0.172 62.494 62.300 0.036 0.000 0.928 97 V CB 1.565 33.364 31.823 -0.040 0.000 1.007 97 V HN 1.405 nan 8.190 nan 0.000 0.437 98 A N 3.145 126.002 122.820 0.063 0.000 2.564 98 A HA 0.958 5.279 4.320 0.000 0.000 0.291 98 A C -1.384 176.211 177.584 0.018 0.000 1.102 98 A CA 0.055 52.113 52.037 0.034 0.000 0.660 98 A CB 2.174 21.192 19.000 0.030 0.000 1.283 98 A HN 1.221 nan 8.150 nan 0.000 0.430 99 D N -1.902 118.474 120.400 -0.040 0.000 2.930 99 D HA 0.093 4.733 4.640 0.000 0.000 0.337 99 D C 0.478 176.600 176.300 -0.298 0.000 1.392 99 D CA 0.115 54.054 54.000 -0.102 0.000 0.760 99 D CB -0.223 40.541 40.800 -0.061 0.000 1.343 99 D HN 0.568 nan 8.370 nan 0.000 0.460 100 E N -0.708 119.194 120.200 -0.497 0.000 2.086 100 E HA -0.303 4.047 4.350 0.000 0.000 0.200 100 E C 1.666 177.901 176.600 -0.609 0.000 1.012 100 E CA 3.131 58.895 56.400 -1.060 0.000 0.812 100 E CB -0.306 28.950 29.700 -0.741 0.000 0.743 100 E HN 0.543 nan 8.360 nan 0.000 0.453 101 T N -1.669 112.694 114.554 -0.319 0.000 2.668 101 T HA 0.140 4.490 4.350 0.000 0.000 0.262 101 T C 0.658 175.265 174.700 -0.154 0.000 1.045 101 T CA 0.880 62.855 62.100 -0.209 0.000 1.152 101 T CB -0.024 68.715 68.868 -0.215 0.000 0.864 101 T HN 0.351 nan 8.240 nan 0.000 0.419 102 A N -0.328 122.414 122.820 -0.129 0.000 2.586 102 A HA 0.655 4.975 4.320 0.000 0.000 0.291 102 A C -0.760 176.805 177.584 -0.032 0.000 1.062 102 A CA -0.787 51.210 52.037 -0.066 0.000 0.666 102 A CB 1.187 20.155 19.000 -0.053 0.000 1.281 102 A HN 0.387 nan 8.150 nan 0.000 0.421 103 S N -0.639 115.058 115.700 -0.005 0.000 2.681 103 S HA 0.892 5.362 4.470 0.000 0.000 0.299 103 S C -0.860 173.750 174.600 0.016 0.000 1.113 103 S CA -0.388 57.820 58.200 0.013 0.000 1.013 103 S CB 1.297 64.509 63.200 0.021 0.000 1.076 103 S HN 1.779 nan 8.310 nan 0.000 0.534 104 L N -1.187 120.048 121.223 0.020 0.000 3.075 104 L HA 0.634 4.974 4.340 0.000 0.000 0.274 104 L C -1.942 174.935 176.870 0.011 0.000 1.006 104 L CA -0.823 54.026 54.840 0.015 0.000 0.972 104 L CB 0.247 42.318 42.059 0.020 0.000 1.515 104 L HN 0.435 nan 8.230 nan 0.000 0.402 105 I N 1.825 122.398 120.570 0.006 0.000 2.509 105 I HA 0.648 4.818 4.170 0.000 0.000 0.293 105 I C -0.542 175.574 176.117 -0.001 0.000 1.020 105 I CA -0.376 60.927 61.300 0.005 0.000 1.088 105 I CB 1.739 39.738 38.000 -0.002 0.000 1.267 105 I HN 0.569 nan 8.210 nan 0.000 0.430 106 I N 4.414 124.995 120.570 0.018 0.000 2.797 106 I HA 0.648 4.818 4.170 0.000 0.000 0.307 106 I C 0.534 176.643 176.117 -0.013 0.000 1.033 106 I CA -0.157 61.166 61.300 0.038 0.000 1.071 106 I CB 2.198 40.279 38.000 0.135 0.000 1.255 106 I HN 0.746 nan 8.210 nan 0.000 0.445 107 T N -0.777 113.636 114.554 -0.234 0.000 2.778 107 T HA 0.485 4.835 4.350 0.000 0.000 0.293 107 T C 0.818 174.746 174.700 -1.287 0.000 1.144 107 T CA -0.222 61.551 62.100 -0.545 0.000 1.010 107 T CB 1.036 69.712 68.868 -0.320 0.000 1.325 107 T HN 0.656 nan 8.240 nan 0.000 0.515 108 G N 0.391 108.444 108.800 -1.244 0.000 2.432 108 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 108 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 108 G C 1.104 175.507 174.900 -0.829 0.000 1.135 108 G CA 0.634 44.886 45.100 -1.413 0.000 0.767 108 G HN 0.739 nan 8.290 nan 0.000 0.550 109 N N 0.389 118.787 118.700 -0.504 0.000 2.520 109 N HA 0.160 4.900 4.740 0.000 0.000 0.185 109 N C 1.668 177.033 175.510 -0.242 0.000 1.068 109 N CA 1.160 54.033 53.050 -0.294 0.000 0.911 109 N CB -0.032 38.332 38.487 -0.204 0.000 0.961 109 N HN 0.444 nan 8.380 nan 0.000 0.446 110 G N -0.206 108.413 108.800 -0.302 0.000 2.141 110 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 110 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 110 G C -0.612 174.231 174.900 -0.095 0.000 0.982 110 G CA -0.080 44.935 45.100 -0.143 0.000 0.662 110 G HN 0.312 nan 8.290 nan 0.000 0.527 111 D N -0.617 119.705 120.400 -0.130 0.000 2.372 111 D HA 0.475 5.115 4.640 0.000 0.000 0.243 111 D C 0.846 177.115 176.300 -0.052 0.000 1.121 111 D CA 0.277 54.227 54.000 -0.084 0.000 0.898 111 D CB 1.523 42.265 40.800 -0.097 0.000 1.202 111 D HN 0.246 nan 8.370 nan 0.000 0.428 112 V N 1.954 121.852 119.914 -0.026 0.000 2.572 112 V HA 0.130 4.250 4.120 0.000 0.000 0.274 112 V C 0.042 176.133 176.094 -0.005 0.000 1.075 112 V CA -0.680 61.618 62.300 -0.005 0.000 1.237 112 V CB 0.564 32.395 31.823 0.014 0.000 1.517 112 V HN 0.278 nan 8.190 nan 0.000 0.616 113 V N 1.977 121.881 119.914 -0.016 0.000 2.557 113 V HA -0.009 4.111 4.120 0.000 0.000 0.301 113 V C 0.550 176.643 176.094 -0.003 0.000 1.026 113 V CA 0.627 62.919 62.300 -0.013 0.000 1.137 113 V CB 1.088 32.898 31.823 -0.022 0.000 0.917 113 V HN 0.892 nan 8.190 nan 0.000 0.484 114 Q N 8.033 127.834 119.800 0.000 0.000 2.431 114 Q HA 0.352 4.692 4.340 0.000 0.000 0.249 114 Q C -2.192 173.810 176.000 0.003 0.000 1.025 114 Q CA -1.718 54.089 55.803 0.006 0.000 0.835 114 Q CB 1.238 29.982 28.738 0.010 0.000 1.207 114 Q HN 0.618 nan 8.270 nan 0.000 0.490 115 P HA -0.104 nan 4.420 nan 0.000 0.264 115 P C 0.061 177.364 177.300 0.005 0.000 1.179 115 P CA 0.210 63.312 63.100 0.002 0.000 0.763 115 P CB 1.102 32.804 31.700 0.004 0.000 0.806 116 E N 2.259 122.461 120.200 0.003 0.000 2.082 116 E HA -0.235 4.115 4.350 0.000 0.000 0.215 116 E C 0.786 177.392 176.600 0.009 0.000 1.048 116 E CA 1.839 58.242 56.400 0.005 0.000 0.869 116 E CB -0.143 29.559 29.700 0.003 0.000 0.773 116 E HN 0.489 nan 8.360 nan 0.000 0.466 117 N N 0.608 119.314 118.700 0.011 0.000 2.458 117 N HA 0.049 4.789 4.740 0.000 0.000 0.274 117 N C -0.978 174.545 175.510 0.022 0.000 1.242 117 N CA 0.313 53.373 53.050 0.017 0.000 0.904 117 N CB 1.013 39.510 38.487 0.016 0.000 1.206 117 N HN 0.087 nan 8.380 nan 0.000 0.510 118 D N 0.307 120.719 120.400 0.020 0.000 3.039 118 D HA -0.193 4.447 4.640 0.000 0.000 0.222 118 D C -0.334 175.981 176.300 0.024 0.000 1.179 118 D CA 0.650 54.664 54.000 0.024 0.000 0.880 118 D CB -0.975 39.845 40.800 0.034 0.000 1.115 118 D HN 0.321 nan 8.370 nan 0.000 0.416 119 L N 0.602 121.836 121.223 0.018 0.000 2.275 119 L HA 0.550 4.890 4.340 0.000 0.000 0.288 119 L C -0.387 176.489 176.870 0.009 0.000 1.046 119 L CA -0.309 54.540 54.840 0.015 0.000 0.805 119 L CB 0.808 42.873 42.059 0.011 0.000 1.193 119 L HN 0.064 nan 8.230 nan 0.000 0.426 120 I N 4.837 125.413 120.570 0.010 0.000 2.569 120 I HA 0.741 4.911 4.170 0.000 0.000 0.296 120 I C -0.349 175.769 176.117 0.001 0.000 1.028 120 I CA -0.792 60.512 61.300 0.006 0.000 1.082 120 I CB 2.061 40.069 38.000 0.015 0.000 1.264 120 I HN 0.748 nan 8.210 nan 0.000 0.429 121 A N 7.325 130.140 122.820 -0.009 0.000 3.005 121 A HA 0.561 4.881 4.320 0.000 0.000 0.308 121 A C -0.620 176.945 177.584 -0.030 0.000 1.173 121 A CA -0.392 51.634 52.037 -0.019 0.000 0.796 121 A CB 0.219 19.201 19.000 -0.029 0.000 1.325 121 A HN 0.697 nan 8.150 nan 0.000 0.467 122 I N -0.600 119.959 120.570 -0.018 0.000 2.676 122 I HA 0.954 5.124 4.170 0.000 0.000 0.309 122 I C 0.442 176.543 176.117 -0.027 0.000 0.990 122 I CA -0.077 61.209 61.300 -0.023 0.000 1.168 122 I CB 1.929 39.926 38.000 -0.005 0.000 1.343 122 I HN 1.341 nan 8.210 nan 0.000 0.482 123 G N 3.158 111.936 108.800 -0.036 0.000 2.629 123 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 123 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 123 G C 0.320 175.200 174.900 -0.033 0.000 1.232 123 G CA -0.124 44.957 45.100 -0.031 0.000 0.803 123 G HN 1.434 nan 8.290 nan 0.000 0.638 124 S N -0.748 114.949 115.700 -0.004 0.000 2.423 124 S HA -0.014 4.456 4.470 0.000 0.000 0.238 124 S C 2.242 176.873 174.600 0.052 0.000 1.028 124 S CA 2.211 60.436 58.200 0.042 0.000 1.000 124 S CB -0.197 63.088 63.200 0.141 0.000 0.797 124 S HN 2.240 nan 8.310 nan 0.000 0.487 125 G N 0.019 108.859 108.800 0.068 0.000 3.126 125 G HA2 0.441 4.401 3.960 0.000 0.000 0.224 125 G HA3 0.441 4.401 3.960 0.000 0.000 0.224 125 G C 1.170 176.037 174.900 -0.055 0.000 1.142 125 G CA 0.234 45.410 45.100 0.128 0.000 0.759 125 G HN 0.601 nan 8.290 nan 0.000 0.550 126 G N 2.216 110.956 108.800 -0.100 0.000 2.599 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 126 G C 0.030 174.832 174.900 -0.163 0.000 1.193 126 G CA 1.371 46.409 45.100 -0.103 0.000 0.778 126 G HN 0.393 nan 8.290 nan 0.000 0.589 127 P HA -0.076 nan 4.420 nan 0.000 0.218 127 P C 1.046 178.203 177.300 -0.239 0.000 1.149 127 P CA 0.952 63.868 63.100 -0.307 0.000 0.817 127 P CB -0.087 31.375 31.700 -0.397 0.000 0.785 128 Y N -0.420 119.887 120.300 0.012 0.000 2.286 128 Y HA 0.095 4.645 4.550 0.000 0.000 0.293 128 Y C 2.555 178.460 175.900 0.008 0.000 1.124 128 Y CA 0.406 58.512 58.100 0.011 0.000 1.178 128 Y CB -1.785 36.683 38.460 0.012 0.000 1.010 128 Y HN -0.104 nan 8.280 nan 0.000 0.536 129 A N -0.053 122.831 122.820 0.106 0.000 1.969 129 A HA -0.232 4.088 4.320 0.000 0.000 0.218 129 A C 2.249 179.852 177.584 0.032 0.000 1.169 129 A CA 1.700 53.775 52.037 0.062 0.000 0.635 129 A CB -0.665 18.355 19.000 0.035 0.000 0.810 129 A HN 0.518 nan 8.150 nan 0.000 0.445 130 Q N -0.675 119.129 119.800 0.008 0.000 2.046 130 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 130 Q C 2.252 178.262 176.000 0.017 0.000 0.975 130 Q CA 1.314 57.117 55.803 0.001 0.000 0.836 130 Q CB -0.295 28.429 28.738 -0.023 0.000 0.896 130 Q HN 0.609 nan 8.270 nan 0.000 0.428 131 A N 0.429 123.268 122.820 0.032 0.000 1.972 131 A HA -0.105 4.215 4.320 0.000 0.000 0.219 131 A C 2.103 179.714 177.584 0.044 0.000 1.169 131 A CA 1.663 53.726 52.037 0.043 0.000 0.635 131 A CB -0.587 18.456 19.000 0.072 0.000 0.810 131 A HN 0.513 nan 8.150 nan 0.000 0.446 132 A N -0.670 122.181 122.820 0.051 0.000 1.975 132 A HA 0.415 4.735 4.320 0.000 0.000 0.215 132 A C 2.396 179.996 177.584 0.026 0.000 1.170 132 A CA 1.370 53.432 52.037 0.041 0.000 0.656 132 A CB -0.713 18.317 19.000 0.050 0.000 0.821 132 A HN 0.888 nan 8.150 nan 0.000 0.449 133 A N 0.112 122.946 122.820 0.022 0.000 1.929 133 A HA -0.070 4.250 4.320 0.000 0.000 0.216 133 A C 2.168 179.760 177.584 0.013 0.000 1.176 133 A CA 1.781 53.826 52.037 0.014 0.000 0.628 133 A CB -0.384 18.622 19.000 0.010 0.000 0.816 133 A HN 0.492 nan 8.150 nan 0.000 0.444 134 R N -0.063 120.446 120.500 0.015 0.000 2.062 134 R HA 0.010 4.350 4.340 0.000 0.000 0.231 134 R C 2.258 178.567 176.300 0.014 0.000 1.136 134 R CA 1.749 57.856 56.100 0.013 0.000 0.948 134 R CB -0.703 29.604 30.300 0.012 0.000 0.845 134 R HN 0.345 nan 8.270 nan 0.000 0.430 135 A N 0.509 123.339 122.820 0.016 0.000 1.958 135 A HA -0.197 4.123 4.320 0.000 0.000 0.221 135 A C 1.968 179.560 177.584 0.013 0.000 1.178 135 A CA 1.646 53.692 52.037 0.016 0.000 0.642 135 A CB -0.611 18.400 19.000 0.019 0.000 0.816 135 A HN 0.329 nan 8.150 nan 0.000 0.453 136 L N -1.771 119.460 121.223 0.013 0.000 2.084 136 L HA 0.058 4.398 4.340 0.000 0.000 0.202 136 L C 2.215 179.090 176.870 0.009 0.000 1.074 136 L CA 1.256 56.102 54.840 0.010 0.000 0.757 136 L CB -0.967 41.097 42.059 0.009 0.000 0.918 136 L HN 0.361 nan 8.230 nan 0.000 0.444 137 L N -0.515 120.714 121.223 0.010 0.000 2.349 137 L HA -0.184 4.156 4.340 0.000 0.000 0.220 137 L C 1.997 178.873 176.870 0.010 0.000 1.130 137 L CA 1.664 56.510 54.840 0.011 0.000 0.791 137 L CB -0.436 41.630 42.059 0.013 0.000 0.918 137 L HN 0.382 nan 8.230 nan 0.000 0.444 138 E N -2.130 118.076 120.200 0.009 0.000 2.465 138 E HA 0.140 4.490 4.350 0.000 0.000 0.209 138 E C 0.710 177.315 176.600 0.007 0.000 0.951 138 E CA 0.020 56.425 56.400 0.008 0.000 0.997 138 E CB 0.335 30.040 29.700 0.009 0.000 1.025 138 E HN 0.443 nan 8.360 nan 0.000 0.500 139 N N 0.814 119.519 118.700 0.008 0.000 2.197 139 N HA 0.049 4.789 4.740 0.000 0.000 0.228 139 N C -0.361 175.153 175.510 0.006 0.000 1.212 139 N CA 0.390 53.444 53.050 0.007 0.000 0.883 139 N CB 1.627 40.118 38.487 0.007 0.000 1.107 139 N HN 0.083 nan 8.380 nan 0.000 0.519 140 T N -2.864 111.694 114.554 0.006 0.000 2.792 140 T HA 0.341 4.691 4.350 0.000 0.000 0.303 140 T C -0.083 174.620 174.700 0.005 0.000 1.310 140 T CA -0.543 61.560 62.100 0.005 0.000 1.007 140 T CB 2.250 71.121 68.868 0.005 0.000 1.335 140 T HN -0.298 nan 8.240 nan 0.000 0.504 141 E N 0.492 120.694 120.200 0.004 0.000 2.465 141 E HA 0.310 4.660 4.350 0.000 0.000 0.195 141 E C 0.521 177.125 176.600 0.006 0.000 1.028 141 E CA -0.233 56.170 56.400 0.005 0.000 0.899 141 E CB -0.063 29.638 29.700 0.003 0.000 1.032 141 E HN 0.560 nan 8.360 nan 0.000 0.468 142 L N 1.812 123.038 121.223 0.005 0.000 2.516 142 L HA -0.037 4.303 4.340 0.000 0.000 0.288 142 L C 1.127 178.001 176.870 0.008 0.000 1.246 142 L CA 0.168 55.010 54.840 0.003 0.000 0.844 142 L CB 0.043 42.102 42.059 0.000 0.000 1.106 142 L HN 0.025 nan 8.230 nan 0.000 0.509 143 S N 1.104 116.808 115.700 0.006 0.000 2.617 143 S HA 0.381 4.851 4.470 0.000 0.000 0.269 143 S C 1.080 175.687 174.600 0.011 0.000 1.292 143 S CA -0.316 57.895 58.200 0.018 0.000 1.010 143 S CB 1.612 64.819 63.200 0.012 0.000 0.944 143 S HN 0.706 nan 8.310 nan 0.000 0.536 144 A N 1.598 124.439 122.820 0.035 0.000 1.940 144 A HA -0.236 4.084 4.320 0.000 0.000 0.221 144 A C 2.270 179.850 177.584 -0.005 0.000 1.190 144 A CA 2.112 54.169 52.037 0.033 0.000 0.647 144 A CB -0.936 18.115 19.000 0.084 0.000 0.821 144 A HN 0.954 nan 8.150 nan 0.000 0.457 145 R N -0.420 120.055 120.500 -0.040 0.000 2.127 145 R HA -0.043 4.297 4.340 0.000 0.000 0.217 145 R C 1.811 178.074 176.300 -0.062 0.000 1.074 145 R CA 1.260 57.321 56.100 -0.065 0.000 0.991 145 R CB -0.233 30.006 30.300 -0.102 0.000 0.895 145 R HN 0.662 nan 8.270 nan 0.000 0.450 146 E N 0.359 120.530 120.200 -0.048 0.000 2.204 146 E HA -0.142 4.208 4.350 0.000 0.000 0.194 146 E C 1.919 178.496 176.600 -0.038 0.000 0.989 146 E CA 0.981 57.356 56.400 -0.042 0.000 0.824 146 E CB 0.044 29.729 29.700 -0.027 0.000 0.756 146 E HN 0.414 nan 8.360 nan 0.000 0.477 147 I N 0.923 121.476 120.570 -0.029 0.000 2.277 147 I HA -0.182 3.988 4.170 0.000 0.000 0.243 147 I C 2.442 178.538 176.117 -0.034 0.000 1.094 147 I CA 0.714 62.002 61.300 -0.021 0.000 1.393 147 I CB -0.109 37.888 38.000 -0.006 0.000 1.078 147 I HN 0.042 nan 8.210 nan 0.000 0.417 148 A N -0.077 122.716 122.820 -0.045 0.000 2.019 148 A HA -0.181 4.139 4.320 0.000 0.000 0.219 148 A C 2.188 179.697 177.584 -0.124 0.000 1.164 148 A CA 1.396 53.396 52.037 -0.062 0.000 0.644 148 A CB -0.350 18.617 19.000 -0.054 0.000 0.805 148 A HN 0.344 nan 8.150 nan 0.000 0.449 149 E N 0.276 120.391 120.200 -0.142 0.000 2.011 149 E HA -0.104 4.246 4.350 0.000 0.000 0.191 149 E C 1.967 178.477 176.600 -0.151 0.000 0.980 149 E CA 1.155 57.418 56.400 -0.229 0.000 0.814 149 E CB -0.345 29.258 29.700 -0.162 0.000 0.775 149 E HN 0.631 nan 8.360 nan 0.000 0.454 150 K N 0.802 121.162 120.400 -0.066 0.000 2.152 150 K HA -0.119 4.201 4.320 0.000 0.000 0.206 150 K C 2.087 178.687 176.600 -0.000 0.000 1.048 150 K CA 1.234 57.513 56.287 -0.014 0.000 0.933 150 K CB -0.143 32.354 32.500 -0.005 0.000 0.721 150 K HN 0.050 nan 8.250 nan 0.000 0.447 151 A N 1.288 124.098 122.820 -0.017 0.000 1.930 151 A HA -0.107 4.213 4.320 0.000 0.000 0.217 151 A C 2.082 179.674 177.584 0.013 0.000 1.175 151 A CA 1.040 53.079 52.037 0.004 0.000 0.627 151 A CB -0.468 18.531 19.000 -0.003 0.000 0.815 151 A HN 0.226 nan 8.150 nan 0.000 0.443 152 L N -0.864 120.342 121.223 -0.029 0.000 2.156 152 L HA -0.134 4.206 4.340 0.000 0.000 0.208 152 L C 1.856 178.779 176.870 0.088 0.000 1.095 152 L CA 1.353 56.195 54.840 0.004 0.000 0.770 152 L CB -0.313 41.671 42.059 -0.125 0.000 0.914 152 L HN 0.312 nan 8.230 nan 0.000 0.439 153 D N 0.068 120.528 120.400 0.099 0.000 2.117 153 D HA -0.162 4.478 4.640 0.000 0.000 0.198 153 D C 2.216 178.598 176.300 0.138 0.000 0.982 153 D CA 1.204 55.328 54.000 0.206 0.000 0.828 153 D CB 0.010 40.944 40.800 0.223 0.000 0.967 153 D HN 0.290 nan 8.370 nan 0.000 0.464 154 I N 0.700 121.326 120.570 0.092 0.000 2.286 154 I HA -0.247 3.923 4.170 0.000 0.000 0.248 154 I C 2.335 178.488 176.117 0.060 0.000 1.115 154 I CA 0.812 62.157 61.300 0.075 0.000 1.392 154 I CB -0.177 37.860 38.000 0.062 0.000 1.065 154 I HN -0.057 nan 8.210 nan 0.000 0.418 155 A N 1.110 123.973 122.820 0.072 0.000 1.835 155 A HA -0.139 4.181 4.320 0.000 0.000 0.215 155 A C 2.457 180.053 177.584 0.020 0.000 1.199 155 A CA 1.857 53.958 52.037 0.108 0.000 0.615 155 A CB -1.596 17.479 19.000 0.125 0.000 0.838 155 A HN 0.421 nan 8.150 nan 0.000 0.444 156 G N -0.571 108.179 108.800 -0.084 0.000 2.499 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 156 G C 1.070 175.890 174.900 -0.133 0.000 1.109 156 G CA 1.365 46.316 45.100 -0.247 0.000 0.749 156 G HN 0.488 nan 8.290 nan 0.000 0.568 157 D N 0.067 120.467 120.400 0.001 0.000 2.162 157 D HA -0.010 4.630 4.640 0.000 0.000 0.203 157 D C 2.327 178.617 176.300 -0.017 0.000 0.967 157 D CA 0.519 54.579 54.000 0.100 0.000 0.840 157 D CB 0.104 40.973 40.800 0.115 0.000 0.972 157 D HN 0.331 nan 8.370 nan 0.000 0.482 158 I N 0.035 120.544 120.570 -0.102 0.000 2.628 158 I HA -0.022 4.148 4.170 0.000 0.000 0.255 158 I C 1.024 176.985 176.117 -0.259 0.000 1.119 158 I CA 0.123 61.277 61.300 -0.244 0.000 1.448 158 I CB 0.126 37.840 38.000 -0.477 0.000 1.133 158 I HN -0.062 nan 8.210 nan 0.000 0.438 159 C N 2.178 121.381 119.300 -0.162 0.000 2.576 159 C HA 0.157 4.617 4.460 0.000 0.000 0.401 159 C C 2.092 177.034 174.990 -0.080 0.000 1.314 159 C CA -0.615 58.379 59.018 -0.040 0.000 1.855 159 C CB -0.555 27.281 27.740 0.160 0.000 2.537 159 C HN 0.308 nan 8.230 nan 0.000 0.578 160 I N 4.831 125.289 120.570 -0.185 0.000 2.676 160 I HA -0.049 4.121 4.170 0.000 0.000 0.259 160 I C 1.002 176.868 176.117 -0.419 0.000 1.194 160 I CA 1.584 62.675 61.300 -0.348 0.000 1.473 160 I CB -0.797 36.884 38.000 -0.531 0.000 1.096 160 I HN 0.747 nan 8.210 nan 0.000 0.443 161 Y N 0.071 120.385 120.300 0.024 0.000 2.555 161 Y HA 0.223 4.773 4.550 0.000 0.000 0.259 161 Y C 0.669 176.572 175.900 0.006 0.000 1.179 161 Y CA -0.302 57.807 58.100 0.015 0.000 1.230 161 Y CB 0.037 38.509 38.460 0.020 0.000 1.146 161 Y HN -0.121 nan 8.280 nan 0.000 0.526 162 T N 1.197 115.803 114.554 0.086 0.000 2.861 162 T HA 0.372 4.722 4.350 0.000 0.000 0.287 162 T C -0.355 174.319 174.700 -0.042 0.000 1.003 162 T CA -0.929 61.192 62.100 0.035 0.000 0.977 162 T CB 1.623 70.516 68.868 0.042 0.000 0.996 162 T HN 0.240 nan 8.240 nan 0.000 0.448 163 N N 0.352 119.017 118.700 -0.059 0.000 2.879 163 N HA 0.377 5.117 4.740 0.000 0.000 0.329 163 N C -0.296 175.049 175.510 -0.275 0.000 1.337 163 N CA -0.752 52.252 53.050 -0.077 0.000 0.844 163 N CB 0.199 38.706 38.487 0.034 0.000 1.236 163 N HN 0.530 nan 8.380 nan 0.000 0.601 164 H N -2.347 116.684 119.070 -0.065 0.000 2.505 164 H HA 0.333 4.889 4.556 0.000 0.000 0.286 164 H C -1.154 173.894 175.328 -0.467 0.000 1.072 164 H CA -0.638 55.265 56.048 -0.242 0.000 1.141 164 H CB -0.350 29.346 29.762 -0.111 0.000 1.550 164 H HN 0.396 nan 8.280 nan 0.000 0.547 165 F N 2.588 122.338 119.950 -0.333 0.000 2.410 165 F HA 0.293 4.820 4.527 0.000 0.000 0.348 165 F C -0.206 175.396 175.800 -0.330 0.000 1.106 165 F CA -0.497 57.349 58.000 -0.256 0.000 1.163 165 F CB 0.400 39.341 39.000 -0.100 0.000 1.129 165 F HN 0.158 nan 8.300 nan 0.000 0.516 166 H N 2.919 121.702 119.070 -0.478 0.000 2.710 166 H HA 0.506 5.062 4.556 0.000 0.000 0.361 166 H C -0.831 174.268 175.328 -0.381 0.000 1.175 166 H CA -1.154 54.729 56.048 -0.276 0.000 1.206 166 H CB 2.033 31.697 29.762 -0.164 0.000 1.750 166 H HN 0.475 nan 8.280 nan 0.000 0.553 167 T N 2.497 117.059 114.554 0.014 0.000 3.176 167 T HA 0.357 4.707 4.350 0.000 0.000 0.337 167 T C 0.246 174.955 174.700 0.016 0.000 0.957 167 T CA -0.460 61.642 62.100 0.003 0.000 1.092 167 T CB 0.148 69.075 68.868 0.098 0.000 1.018 167 T HN 0.296 nan 8.240 nan 0.000 0.473 168 I N 1.836 122.396 120.570 -0.016 0.000 2.664 168 I HA 0.588 4.758 4.170 0.000 0.000 0.308 168 I C 0.044 176.154 176.117 -0.012 0.000 0.984 168 I CA -0.911 60.375 61.300 -0.022 0.000 1.213 168 I CB 1.269 39.239 38.000 -0.051 0.000 1.379 168 I HN 0.322 nan 8.210 nan 0.000 0.501 169 E N 3.737 123.932 120.200 -0.008 0.000 2.642 169 E HA 0.222 4.572 4.350 0.000 0.000 0.284 169 E C -0.937 175.667 176.600 0.006 0.000 1.039 169 E CA -0.282 56.118 56.400 -0.001 0.000 0.777 169 E CB 1.572 31.274 29.700 0.003 0.000 1.473 169 E HN 0.572 nan 8.360 nan 0.000 0.388 170 E N 1.834 122.032 120.200 -0.004 0.000 2.405 170 E HA 0.539 4.889 4.350 0.000 0.000 0.253 170 E C -0.905 175.729 176.600 0.057 0.000 1.257 170 E CA -0.622 55.781 56.400 0.005 0.000 0.960 170 E CB 0.784 30.446 29.700 -0.063 0.000 1.077 170 E HN 0.143 nan 8.360 nan 0.000 0.512 171 L N 0.439 121.738 121.223 0.127 0.000 2.643 171 L HA 0.282 4.622 4.340 0.000 0.000 0.257 171 L C -1.546 175.549 176.870 0.376 0.000 0.922 171 L CA -0.057 54.904 54.840 0.202 0.000 0.909 171 L CB 2.163 44.326 42.059 0.174 0.000 1.424 171 L HN 0.407 nan 8.230 nan 0.000 0.422 172 S N 2.774 118.674 115.700 0.333 0.000 2.501 172 S HA 0.939 5.409 4.470 0.000 0.000 0.301 172 S C -1.430 173.354 174.600 0.306 0.000 1.096 172 S CA -0.376 57.996 58.200 0.287 0.000 1.063 172 S CB 1.467 64.791 63.200 0.208 0.000 1.042 172 S HN 0.572 nan 8.310 nan 0.000 0.494 173 Y N -0.646 119.643 120.300 -0.018 0.000 2.788 173 Y HA 0.563 5.113 4.550 0.000 0.000 0.335 173 Y C -0.552 175.316 175.900 -0.053 0.000 1.287 173 Y CA -1.643 56.444 58.100 -0.023 0.000 1.068 173 Y CB 0.175 38.630 38.460 -0.007 0.000 1.340 173 Y HN 0.205 nan 8.280 nan 0.000 0.449 174 K N 0.000 120.460 120.400 0.100 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.289 56.287 0.003 0.000 0.838 174 K CB 0.000 32.540 32.500 0.066 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543