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 2o9a_1_B DATA FIRST_RESID 1 DATA SEQUENCE GHMSRNLLAI VHPILRNLME ESGETVNMAV LDQSDHEAII IDQVQCTHLM DATA SEQUENCE RMSAPIGGKL PMHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAMVIKAAK EVTLAYGGM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.685 174.900 -0.358 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 H N 2.890 121.879 119.070 -0.135 0.000 2.744 2 H HA 0.677 5.233 4.556 0.000 0.000 0.339 2 H C -0.346 175.154 175.328 0.286 0.000 1.004 2 H CA -1.018 55.097 56.048 0.111 0.000 1.257 2 H CB 1.345 31.157 29.762 0.084 0.000 1.552 2 H HN 0.380 nan 8.280 nan 0.000 0.522 3 M N 4.359 123.928 119.600 -0.052 0.000 2.120 3 M HA 0.213 4.693 4.480 -0.001 0.000 0.354 3 M C -0.421 175.816 176.300 -0.105 0.000 1.287 3 M CA 0.090 55.420 55.300 0.050 0.000 1.103 3 M CB 0.363 32.985 32.600 0.036 0.000 1.623 3 M HN 0.807 nan 8.290 nan 0.000 0.471 4 S N 3.687 119.439 115.700 0.086 0.000 2.634 4 S HA 0.578 5.048 4.470 -0.001 0.000 0.296 4 S C 0.731 175.381 174.600 0.083 0.000 1.104 4 S CA -0.963 57.295 58.200 0.096 0.000 0.920 4 S CB 2.352 65.672 63.200 0.201 0.000 1.111 4 S HN 0.808 nan 8.310 nan 0.000 0.493 5 R N 0.831 121.370 120.500 0.065 0.000 2.105 5 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 5 R C 1.771 178.104 176.300 0.055 0.000 1.135 5 R CA 2.025 58.153 56.100 0.048 0.000 0.967 5 R CB -0.656 29.663 30.300 0.032 0.000 0.861 5 R HN 0.772 nan 8.270 nan 0.000 0.442 6 N N 0.493 119.231 118.700 0.065 0.000 2.188 6 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 6 N C 1.755 177.310 175.510 0.076 0.000 1.018 6 N CA 1.011 54.096 53.050 0.058 0.000 0.858 6 N CB -0.190 38.327 38.487 0.048 0.000 0.989 6 N HN 0.252 nan 8.380 nan 0.000 0.426 7 L N 0.198 121.487 121.223 0.110 0.000 2.046 7 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 7 L C 1.874 178.821 176.870 0.129 0.000 1.077 7 L CA 1.227 56.156 54.840 0.148 0.000 0.747 7 L CB -0.348 41.857 42.059 0.243 0.000 0.896 7 L HN 0.311 nan 8.230 nan 0.000 0.432 8 L N -0.444 120.842 121.223 0.106 0.000 2.056 8 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 8 L C 2.877 179.806 176.870 0.098 0.000 1.078 8 L CA 1.078 55.974 54.840 0.093 0.000 0.749 8 L CB -0.773 41.327 42.059 0.067 0.000 0.901 8 L HN 0.304 nan 8.230 nan 0.000 0.433 9 A N 0.506 123.368 122.820 0.069 0.000 1.908 9 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 9 A C 2.174 179.809 177.584 0.086 0.000 1.181 9 A CA 1.783 53.853 52.037 0.055 0.000 0.627 9 A CB -0.679 18.338 19.000 0.028 0.000 0.818 9 A HN 0.354 nan 8.150 nan 0.000 0.445 10 I N -0.098 120.521 120.570 0.081 0.000 2.252 10 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 10 I C 2.213 178.383 176.117 0.088 0.000 1.102 10 I CA 1.549 62.896 61.300 0.077 0.000 1.385 10 I CB -0.019 38.022 38.000 0.068 0.000 1.064 10 I HN 0.330 nan 8.210 nan 0.000 0.414 11 V N -2.969 117.005 119.914 0.100 0.000 3.608 11 V HA -0.037 4.082 4.120 -0.001 0.000 0.269 11 V C 2.234 178.366 176.094 0.064 0.000 1.245 11 V CA 0.680 63.026 62.300 0.078 0.000 1.138 11 V CB -1.053 30.816 31.823 0.078 0.000 0.841 11 V HN 0.379 nan 8.190 nan 0.000 0.451 12 H N 3.098 122.177 119.070 0.015 0.000 2.297 12 H HA -0.127 4.429 4.556 -0.001 0.000 0.289 12 H C -0.316 175.010 175.328 -0.004 0.000 1.105 12 H CA 3.416 59.466 56.048 0.003 0.000 1.219 12 H CB -1.371 28.393 29.762 0.004 0.000 1.351 12 H HN 0.405 nan 8.280 nan 0.000 0.481 13 P HA -0.108 nan 4.420 nan 0.000 0.220 13 P C 1.520 178.733 177.300 -0.145 0.000 1.148 13 P CA 1.533 64.554 63.100 -0.132 0.000 0.803 13 P CB -0.087 31.608 31.700 -0.009 0.000 0.782 14 I N -1.661 118.851 120.570 -0.097 0.000 2.179 14 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 14 I C 2.028 178.071 176.117 -0.123 0.000 1.088 14 I CA 1.250 62.502 61.300 -0.081 0.000 1.357 14 I CB -0.725 37.252 38.000 -0.038 0.000 1.051 14 I HN -0.116 nan 8.210 nan 0.000 0.409 15 L N 0.388 121.516 121.223 -0.160 0.000 2.027 15 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 15 L C 2.625 179.368 176.870 -0.213 0.000 1.074 15 L CA 1.692 56.430 54.840 -0.170 0.000 0.745 15 L CB -0.828 41.143 42.059 -0.145 0.000 0.898 15 L HN 0.124 nan 8.230 nan 0.000 0.433 16 R N -0.336 119.961 120.500 -0.339 0.000 2.083 16 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 16 R C 2.155 178.355 176.300 -0.165 0.000 1.137 16 R CA 1.658 57.588 56.100 -0.283 0.000 0.951 16 R CB -0.158 29.919 30.300 -0.372 0.000 0.851 16 R HN 0.370 nan 8.270 nan 0.000 0.434 17 N N 0.599 119.211 118.700 -0.146 0.000 2.120 17 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 17 N C 1.583 177.029 175.510 -0.106 0.000 1.024 17 N CA 0.978 53.968 53.050 -0.101 0.000 0.852 17 N CB -0.336 38.103 38.487 -0.079 0.000 1.003 17 N HN 0.169 nan 8.380 nan 0.000 0.424 18 L N 0.927 122.075 121.223 -0.125 0.000 2.046 18 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 18 L C 2.142 178.910 176.870 -0.169 0.000 1.077 18 L CA 1.450 56.201 54.840 -0.148 0.000 0.747 18 L CB -0.616 41.353 42.059 -0.151 0.000 0.896 18 L HN 0.169 nan 8.230 nan 0.000 0.432 19 M N -0.666 118.847 119.600 -0.146 0.000 2.132 19 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 19 M C 2.023 178.259 176.300 -0.107 0.000 1.065 19 M CA 1.816 57.039 55.300 -0.128 0.000 1.122 19 M CB -0.593 31.948 32.600 -0.098 0.000 1.365 19 M HN 0.400 nan 8.290 nan 0.000 0.411 20 E N -0.116 120.028 120.200 -0.093 0.000 2.110 20 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 20 E C 1.914 178.478 176.600 -0.061 0.000 0.988 20 E CA 1.445 57.803 56.400 -0.068 0.000 0.804 20 E CB -0.097 29.567 29.700 -0.060 0.000 0.745 20 E HN 0.653 nan 8.360 nan 0.000 0.458 21 E N 0.430 120.583 120.200 -0.079 0.000 2.051 21 E HA -0.123 4.226 4.350 -0.001 0.000 0.189 21 E C 2.108 178.668 176.600 -0.067 0.000 0.979 21 E CA 1.235 57.598 56.400 -0.062 0.000 0.803 21 E CB 0.141 29.799 29.700 -0.071 0.000 0.761 21 E HN 0.174 nan 8.360 nan 0.000 0.451 22 S N -0.959 114.632 115.700 -0.183 0.000 2.436 22 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 22 S C 1.706 176.256 174.600 -0.083 0.000 1.014 22 S CA 0.784 58.785 58.200 -0.333 0.000 0.950 22 S CB 0.157 62.856 63.200 -0.836 0.000 0.784 22 S HN 0.503 nan 8.310 nan 0.000 0.504 23 G N 0.633 109.407 108.800 -0.043 0.000 2.148 23 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 23 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 23 G C -0.166 174.791 174.900 0.095 0.000 0.981 23 G CA 0.484 45.617 45.100 0.055 0.000 0.670 23 G HN 0.565 nan 8.290 nan 0.000 0.528 24 E N -0.206 119.979 120.200 -0.025 0.000 2.339 24 E HA 0.539 4.889 4.350 -0.001 0.000 0.262 24 E C 0.133 176.708 176.600 -0.043 0.000 0.934 24 E CA -0.482 55.915 56.400 -0.004 0.000 0.802 24 E CB 0.865 30.539 29.700 -0.044 0.000 1.275 24 E HN 0.078 nan 8.360 nan 0.000 0.427 25 T N 0.654 115.199 114.554 -0.014 0.000 2.928 25 T HA 0.227 4.576 4.350 -0.001 0.000 0.305 25 T C 0.021 174.685 174.700 -0.060 0.000 1.035 25 T CA -0.084 62.000 62.100 -0.025 0.000 1.145 25 T CB 0.299 69.164 68.868 -0.006 0.000 0.963 25 T HN 0.072 nan 8.240 nan 0.000 0.545 26 V N 5.101 124.976 119.914 -0.065 0.000 2.487 26 V HA 0.405 4.525 4.120 -0.001 0.000 0.298 26 V C -0.138 175.921 176.094 -0.058 0.000 1.028 26 V CA -1.018 61.232 62.300 -0.083 0.000 0.860 26 V CB 1.802 33.561 31.823 -0.107 0.000 0.991 26 V HN 0.807 nan 8.190 nan 0.000 0.427 27 N N 4.471 123.135 118.700 -0.059 0.000 2.370 27 N HA 0.622 5.361 4.740 -0.001 0.000 0.303 27 N C -0.926 174.546 175.510 -0.062 0.000 1.103 27 N CA -0.545 52.477 53.050 -0.047 0.000 0.848 27 N CB 2.641 41.105 38.487 -0.037 0.000 1.235 27 N HN 0.605 nan 8.380 nan 0.000 0.496 28 M N 1.800 121.369 119.600 -0.052 0.000 2.253 28 M HA 0.555 5.035 4.480 -0.001 0.000 0.314 28 M C -1.400 174.870 176.300 -0.050 0.000 1.019 28 M CA -0.528 54.728 55.300 -0.072 0.000 0.932 28 M CB 1.500 34.054 32.600 -0.076 0.000 1.606 28 M HN 0.634 nan 8.290 nan 0.000 0.430 29 A N 3.903 126.698 122.820 -0.042 0.000 2.355 29 A HA 0.834 5.154 4.320 -0.001 0.000 0.324 29 A C -0.926 176.704 177.584 0.078 0.000 1.117 29 A CA -0.709 51.347 52.037 0.032 0.000 0.785 29 A CB 1.297 20.351 19.000 0.090 0.000 1.254 29 A HN 0.792 nan 8.150 nan 0.000 0.453 30 V N -0.074 119.859 119.914 0.032 0.000 2.630 30 V HA 0.724 4.844 4.120 -0.001 0.000 0.305 30 V C -0.213 175.782 176.094 -0.164 0.000 1.046 30 V CA -0.960 61.313 62.300 -0.044 0.000 0.934 30 V CB 1.236 33.020 31.823 -0.066 0.000 1.003 30 V HN 0.893 nan 8.190 nan 0.000 0.451 31 L N 3.093 124.031 121.223 -0.476 0.000 2.281 31 L HA 0.451 4.790 4.340 -0.001 0.000 0.285 31 L C 0.130 176.805 176.870 -0.325 0.000 1.074 31 L CA 0.419 54.809 54.840 -0.749 0.000 0.817 31 L CB 0.487 41.830 42.059 -1.193 0.000 1.168 31 L HN 0.912 nan 8.230 nan 0.000 0.434 32 D N 3.889 124.145 120.400 -0.239 0.000 2.338 32 D HA 0.022 4.661 4.640 -0.001 0.000 0.255 32 D C 0.401 176.585 176.300 -0.193 0.000 1.237 32 D CA 0.052 53.954 54.000 -0.165 0.000 0.883 32 D CB 1.137 41.860 40.800 -0.127 0.000 1.087 32 D HN 0.607 nan 8.370 nan 0.000 0.485 33 Q N 1.984 121.687 119.800 -0.161 0.000 2.432 33 Q HA -0.006 4.334 4.340 -0.001 0.000 0.205 33 Q C 1.314 177.150 176.000 -0.274 0.000 0.945 33 Q CA 0.345 56.057 55.803 -0.151 0.000 0.924 33 Q CB 0.519 29.220 28.738 -0.063 0.000 1.016 33 Q HN 0.422 nan 8.270 nan 0.000 0.503 34 S N 0.707 116.243 115.700 -0.274 0.000 2.387 34 S HA -0.023 4.446 4.470 -0.001 0.000 0.221 34 S C 0.998 175.328 174.600 -0.451 0.000 1.041 34 S CA 0.652 58.676 58.200 -0.294 0.000 0.959 34 S CB 0.213 63.324 63.200 -0.148 0.000 0.843 34 S HN 0.299 nan 8.310 nan 0.000 0.488 35 D N 0.242 120.432 120.400 -0.351 0.000 2.369 35 D HA 0.101 4.740 4.640 -0.001 0.000 0.211 35 D C -0.628 175.563 176.300 -0.182 0.000 1.077 35 D CA 0.114 53.975 54.000 -0.233 0.000 0.842 35 D CB 0.014 40.755 40.800 -0.099 0.000 0.947 35 D HN 0.345 nan 8.370 nan 0.000 0.509 36 H N 0.727 119.774 119.070 -0.038 0.000 2.591 36 H HA -0.159 4.397 4.556 -0.001 0.000 0.325 36 H C -0.217 175.089 175.328 -0.037 0.000 1.096 36 H CA 0.838 56.859 56.048 -0.046 0.000 1.108 36 H CB -1.851 27.900 29.762 -0.019 0.000 1.590 36 H HN 0.416 nan 8.280 nan 0.000 0.399 37 E N -0.350 119.840 120.200 -0.017 0.000 2.369 37 E HA 0.787 5.137 4.350 -0.001 0.000 0.270 37 E C -0.523 176.046 176.600 -0.052 0.000 0.909 37 E CA -0.871 55.525 56.400 -0.007 0.000 0.775 37 E CB 2.200 31.894 29.700 -0.011 0.000 1.270 37 E HN 0.398 nan 8.360 nan 0.000 0.445 38 A N 2.289 125.124 122.820 0.025 0.000 2.267 38 A HA 0.584 4.903 4.320 -0.001 0.000 0.315 38 A C -0.741 176.878 177.584 0.057 0.000 1.297 38 A CA -0.446 51.649 52.037 0.097 0.000 0.865 38 A CB -0.014 19.158 19.000 0.286 0.000 1.165 38 A HN 0.508 nan 8.150 nan 0.000 0.513 39 I N 3.434 124.022 120.570 0.030 0.000 2.406 39 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 39 I C -0.350 175.776 176.117 0.016 0.000 0.999 39 I CA -0.495 60.813 61.300 0.013 0.000 1.124 39 I CB 1.828 39.822 38.000 -0.010 0.000 1.289 39 I HN 0.528 nan 8.210 nan 0.000 0.441 40 I N 7.117 127.696 120.570 0.015 0.000 2.517 40 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 40 I C 0.798 176.915 176.117 -0.000 0.000 1.106 40 I CA 0.223 61.527 61.300 0.007 0.000 1.402 40 I CB 0.702 38.706 38.000 0.007 0.000 1.399 40 I HN 0.606 nan 8.210 nan 0.000 0.535 41 I N 1.430 121.996 120.570 -0.007 0.000 4.154 41 I HA 0.474 4.643 4.170 -0.001 0.000 0.334 41 I C -0.017 176.100 176.117 -0.000 0.000 1.371 41 I CA 0.239 61.535 61.300 -0.006 0.000 1.110 41 I CB 0.026 38.018 38.000 -0.013 0.000 1.085 41 I HN 0.354 nan 8.210 nan 0.000 0.398 42 D N 0.411 120.810 120.400 -0.001 0.000 2.622 42 D HA 0.498 5.138 4.640 -0.001 0.000 0.255 42 D C -1.721 174.582 176.300 0.006 0.000 1.246 42 D CA -0.220 53.787 54.000 0.012 0.000 0.795 42 D CB 1.789 42.605 40.800 0.027 0.000 1.369 42 D HN 0.193 nan 8.370 nan 0.000 0.425 43 Q N 1.149 120.960 119.800 0.019 0.000 2.443 43 Q HA 0.459 4.799 4.340 -0.001 0.000 0.258 43 Q C -2.135 173.878 176.000 0.023 0.000 0.967 43 Q CA -0.649 55.158 55.803 0.007 0.000 0.951 43 Q CB 1.647 30.387 28.738 0.003 0.000 1.459 43 Q HN 0.257 nan 8.270 nan 0.000 0.415 44 V N 3.918 123.833 119.914 0.002 0.000 2.378 44 V HA 0.346 4.465 4.120 -0.001 0.000 0.288 44 V C -0.213 175.875 176.094 -0.010 0.000 1.016 44 V CA -0.748 61.557 62.300 0.008 0.000 0.840 44 V CB 1.554 33.354 31.823 -0.038 0.000 0.994 44 V HN 0.695 nan 8.190 nan 0.000 0.431 45 Q N 2.493 122.296 119.800 0.004 0.000 2.299 45 Q HA 0.303 4.643 4.340 -0.001 0.000 0.246 45 Q C 0.217 176.213 176.000 -0.007 0.000 0.935 45 Q CA -0.195 55.609 55.803 0.000 0.000 0.887 45 Q CB 1.743 30.486 28.738 0.008 0.000 1.223 45 Q HN 1.020 nan 8.270 nan 0.000 0.439 46 C N 0.029 119.330 119.300 0.002 0.000 2.470 46 C HA 0.505 4.965 4.460 -0.001 0.000 0.350 46 C C 1.693 176.670 174.990 -0.022 0.000 1.341 46 C CA -0.094 58.919 59.018 -0.008 0.000 2.440 46 C CB -0.140 27.631 27.740 0.053 0.000 2.295 46 C HN 0.929 nan 8.230 nan 0.000 0.645 47 T N -2.583 111.914 114.554 -0.096 0.000 3.163 47 T HA 0.157 4.506 4.350 -0.001 0.000 0.252 47 T C 0.533 175.162 174.700 -0.117 0.000 1.056 47 T CA 0.113 62.153 62.100 -0.101 0.000 0.947 47 T CB -0.772 68.030 68.868 -0.110 0.000 1.016 47 T HN 0.796 nan 8.240 nan 0.000 0.554 48 H N 1.097 120.167 119.070 -0.000 0.000 2.771 48 H HA 0.199 4.755 4.556 -0.001 0.000 0.364 48 H C 1.524 176.853 175.328 0.001 0.000 1.133 48 H CA -0.291 55.759 56.048 0.003 0.000 1.423 48 H CB 1.102 30.867 29.762 0.006 0.000 1.425 48 H HN 0.143 nan 8.280 nan 0.000 0.606 49 L N 1.153 122.465 121.223 0.148 0.000 2.083 49 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 49 L C 1.315 178.222 176.870 0.062 0.000 1.083 49 L CA 1.278 56.164 54.840 0.077 0.000 0.752 49 L CB -0.027 42.067 42.059 0.058 0.000 0.899 49 L HN 0.442 nan 8.230 nan 0.000 0.433 50 M N 0.437 120.076 119.600 0.066 0.000 2.167 50 M HA 0.385 4.864 4.480 -0.001 0.000 0.333 50 M C -0.812 175.504 176.300 0.026 0.000 1.030 50 M CA -0.314 55.001 55.300 0.026 0.000 0.963 50 M CB 1.144 33.743 32.600 -0.001 0.000 1.589 50 M HN 0.081 nan 8.290 nan 0.000 0.431 51 R N 3.978 124.490 120.500 0.020 0.000 2.712 51 R HA 0.419 4.758 4.340 -0.001 0.000 0.272 51 R C -1.266 175.037 176.300 0.005 0.000 1.032 51 R CA -1.111 55.003 56.100 0.023 0.000 0.874 51 R CB 1.156 31.489 30.300 0.055 0.000 1.256 51 R HN 0.653 nan 8.270 nan 0.000 0.468 52 M N 2.077 121.678 119.600 0.001 0.000 2.307 52 M HA 0.100 4.579 4.480 -0.001 0.000 0.346 52 M C -0.878 175.418 176.300 -0.006 0.000 1.552 52 M CA 0.887 56.181 55.300 -0.010 0.000 1.116 52 M CB 0.389 32.983 32.600 -0.009 0.000 1.889 52 M HN 0.784 nan 8.290 nan 0.000 0.460 53 S N 4.380 120.073 115.700 -0.012 0.000 2.661 53 S HA 0.402 4.872 4.470 -0.001 0.000 0.245 53 S C 0.208 174.804 174.600 -0.007 0.000 1.117 53 S CA -0.571 57.626 58.200 -0.006 0.000 1.091 53 S CB 0.117 63.315 63.200 -0.004 0.000 0.887 53 S HN 0.833 nan 8.310 nan 0.000 0.491 54 A N 3.663 126.478 122.820 -0.008 0.000 2.462 54 A HA 0.545 4.865 4.320 -0.001 0.000 0.243 54 A C -2.015 175.570 177.584 0.002 0.000 1.076 54 A CA -0.956 51.080 52.037 -0.002 0.000 0.773 54 A CB -0.157 18.846 19.000 0.004 0.000 1.010 54 A HN 0.268 nan 8.150 nan 0.000 0.493 55 P HA 0.288 nan 4.420 nan 0.000 0.278 55 P C -0.401 176.903 177.300 0.006 0.000 1.258 55 P CA -0.478 62.625 63.100 0.005 0.000 0.811 55 P CB 0.567 32.270 31.700 0.005 0.000 1.063 56 I N 0.355 120.928 120.570 0.005 0.000 2.710 56 I HA 0.115 4.284 4.170 -0.001 0.000 0.286 56 I C 1.887 178.007 176.117 0.005 0.000 1.181 56 I CA 1.194 62.497 61.300 0.005 0.000 1.430 56 I CB -1.074 36.928 38.000 0.004 0.000 1.367 56 I HN 0.896 nan 8.210 nan 0.000 0.577 57 G N 4.279 113.082 108.800 0.004 0.000 2.217 57 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.246 57 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.246 57 G C 0.662 175.567 174.900 0.009 0.000 0.990 57 G CA -0.068 45.035 45.100 0.004 0.000 0.627 57 G HN 1.062 nan 8.290 nan 0.000 0.522 58 G N 0.134 108.941 108.800 0.013 0.000 2.544 58 G HA2 0.484 4.444 3.960 -0.001 0.000 0.242 58 G HA3 0.484 4.444 3.960 -0.001 0.000 0.242 58 G C 0.058 174.973 174.900 0.026 0.000 1.247 58 G CA 0.146 45.259 45.100 0.021 0.000 0.840 58 G HN 0.497 nan 8.290 nan 0.000 0.578 59 K N 0.084 120.506 120.400 0.036 0.000 2.156 59 K HA 0.592 4.911 4.320 -0.001 0.000 0.250 59 K C -0.694 175.929 176.600 0.040 0.000 0.955 59 K CA -0.599 55.709 56.287 0.035 0.000 0.855 59 K CB 2.206 34.727 32.500 0.034 0.000 1.101 59 K HN 0.239 nan 8.250 nan 0.000 0.434 60 L N 2.955 124.184 121.223 0.010 0.000 2.386 60 L HA 0.443 4.783 4.340 -0.001 0.000 0.271 60 L C -2.283 174.516 176.870 -0.119 0.000 0.993 60 L CA -2.317 52.481 54.840 -0.070 0.000 0.819 60 L CB 2.157 44.195 42.059 -0.035 0.000 1.294 60 L HN 0.436 nan 8.230 nan 0.000 0.414 61 P HA 0.093 nan 4.420 nan 0.000 0.271 61 P C 0.323 177.592 177.300 -0.053 0.000 1.216 61 P CA -0.479 62.538 63.100 -0.138 0.000 0.776 61 P CB 0.950 32.491 31.700 -0.266 0.000 0.881 62 M N 2.122 121.794 119.600 0.119 0.000 2.117 62 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 62 M C 1.950 178.325 176.300 0.125 0.000 1.065 62 M CA 1.995 57.379 55.300 0.141 0.000 1.114 62 M CB -1.798 30.900 32.600 0.163 0.000 1.361 62 M HN 0.572 nan 8.290 nan 0.000 0.408 63 H N -1.888 117.200 119.070 0.031 0.000 2.553 63 H HA 0.460 5.016 4.556 -0.001 0.000 0.265 63 H C 0.892 176.226 175.328 0.010 0.000 0.964 63 H CA 1.003 57.066 56.048 0.026 0.000 1.156 63 H CB -0.089 29.697 29.762 0.039 0.000 1.411 63 H HN 0.280 nan 8.280 nan 0.000 0.558 64 A N 0.714 123.223 122.820 -0.518 0.000 2.624 64 A HA 0.348 4.667 4.320 -0.001 0.000 0.287 64 A C 0.286 177.648 177.584 -0.370 0.000 1.087 64 A CA 0.130 51.874 52.037 -0.490 0.000 0.964 64 A CB 0.182 18.794 19.000 -0.646 0.000 1.231 64 A HN 0.426 nan 8.150 nan 0.000 0.551 65 S N -2.364 113.171 115.700 -0.274 0.000 2.632 65 S HA 0.646 5.116 4.470 -0.001 0.000 0.289 65 S C 1.168 175.707 174.600 -0.103 0.000 1.115 65 S CA 0.060 58.148 58.200 -0.186 0.000 0.889 65 S CB 1.164 64.244 63.200 -0.201 0.000 1.116 65 S HN 0.668 nan 8.310 nan 0.000 0.486 66 G N 1.021 109.786 108.800 -0.058 0.000 2.480 66 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.216 66 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.216 66 G C 1.541 176.382 174.900 -0.098 0.000 1.200 66 G CA 1.065 46.147 45.100 -0.030 0.000 0.782 66 G HN 1.222 nan 8.290 nan 0.000 0.554 67 A N 0.915 123.657 122.820 -0.129 0.000 1.883 67 A HA 0.089 4.409 4.320 -0.001 0.000 0.217 67 A C 2.765 180.215 177.584 -0.223 0.000 1.186 67 A CA 2.386 54.272 52.037 -0.252 0.000 0.624 67 A CB -1.342 17.570 19.000 -0.146 0.000 0.822 67 A HN 0.681 nan 8.150 nan 0.000 0.444 68 G N -0.336 108.447 108.800 -0.028 0.000 2.553 68 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 68 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 68 G C 1.678 176.620 174.900 0.071 0.000 1.195 68 G CA 1.280 46.436 45.100 0.092 0.000 0.779 68 G HN 0.587 nan 8.290 nan 0.000 0.577 69 K N 0.584 120.979 120.400 -0.008 0.000 2.228 69 K HA 0.213 4.533 4.320 -0.001 0.000 0.202 69 K C 2.932 179.523 176.600 -0.015 0.000 1.051 69 K CA 0.598 56.889 56.287 0.008 0.000 0.960 69 K CB -0.111 32.386 32.500 -0.005 0.000 0.743 69 K HN 0.277 nan 8.250 nan 0.000 0.458 70 A N 1.275 124.032 122.820 -0.105 0.000 1.883 70 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 70 A C 1.857 179.355 177.584 -0.143 0.000 1.186 70 A CA 1.473 53.403 52.037 -0.178 0.000 0.624 70 A CB -0.659 18.132 19.000 -0.348 0.000 0.822 70 A HN 0.157 nan 8.150 nan 0.000 0.444 71 F N -0.116 119.812 119.950 -0.037 0.000 2.113 71 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 71 F C 2.176 177.976 175.800 0.001 0.000 1.103 71 F CA 0.939 58.918 58.000 -0.036 0.000 1.248 71 F CB -0.738 38.242 39.000 -0.034 0.000 0.999 71 F HN 0.074 nan 8.300 nan 0.000 0.475 72 L N -0.477 120.865 121.223 0.198 0.000 2.083 72 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 72 L C 2.625 179.548 176.870 0.088 0.000 1.083 72 L CA 1.098 56.010 54.840 0.121 0.000 0.752 72 L CB -1.078 41.034 42.059 0.089 0.000 0.899 72 L HN 0.143 nan 8.230 nan 0.000 0.433 73 A N -0.645 122.220 122.820 0.074 0.000 2.076 73 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 73 A C 2.054 179.690 177.584 0.086 0.000 1.160 73 A CA 1.234 53.307 52.037 0.061 0.000 0.653 73 A CB -0.231 18.794 19.000 0.041 0.000 0.801 73 A HN 0.424 nan 8.150 nan 0.000 0.455 74 Q N -0.597 119.277 119.800 0.123 0.000 2.403 74 Q HA 0.276 4.616 4.340 -0.001 0.000 0.203 74 Q C 0.224 176.300 176.000 0.126 0.000 0.932 74 Q CA 0.262 56.161 55.803 0.161 0.000 0.945 74 Q CB -0.165 28.711 28.738 0.230 0.000 1.045 74 Q HN 0.614 nan 8.270 nan 0.000 0.511 75 L N 1.323 122.602 121.223 0.094 0.000 2.379 75 L HA 0.261 4.600 4.340 -0.001 0.000 0.269 75 L C 0.809 177.707 176.870 0.046 0.000 1.084 75 L CA -0.673 54.207 54.840 0.068 0.000 0.802 75 L CB 1.212 43.301 42.059 0.050 0.000 1.175 75 L HN 0.013 nan 8.230 nan 0.000 0.448 76 S N 0.506 116.227 115.700 0.036 0.000 2.589 76 S HA 0.048 4.517 4.470 -0.001 0.000 0.265 76 S C 0.885 175.491 174.600 0.011 0.000 1.342 76 S CA -0.589 57.625 58.200 0.023 0.000 1.005 76 S CB 0.936 64.148 63.200 0.021 0.000 0.909 76 S HN 0.582 nan 8.310 nan 0.000 0.555 77 E N 1.107 121.311 120.200 0.006 0.000 2.085 77 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 77 E C 1.856 178.450 176.600 -0.010 0.000 0.994 77 E CA 1.627 58.025 56.400 -0.004 0.000 0.801 77 E CB -0.608 29.090 29.700 -0.003 0.000 0.743 77 E HN 0.909 nan 8.360 nan 0.000 0.453 78 E N 0.704 120.904 120.200 -0.001 0.000 2.051 78 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 78 E C 2.146 178.741 176.600 -0.009 0.000 0.991 78 E CA 1.209 57.609 56.400 0.001 0.000 0.799 78 E CB 0.077 29.783 29.700 0.009 0.000 0.748 78 E HN 0.266 nan 8.360 nan 0.000 0.449 79 Q N -0.414 119.380 119.800 -0.009 0.000 2.084 79 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 79 Q C 2.286 178.255 176.000 -0.052 0.000 0.978 79 Q CA 1.575 57.365 55.803 -0.022 0.000 0.844 79 Q CB 0.095 28.833 28.738 -0.001 0.000 0.898 79 Q HN 0.199 nan 8.270 nan 0.000 0.426 80 V N 0.464 120.354 119.914 -0.040 0.000 2.295 80 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 80 V C 2.186 178.214 176.094 -0.109 0.000 1.049 80 V CA 2.207 64.473 62.300 -0.056 0.000 1.024 80 V CB -0.978 30.827 31.823 -0.030 0.000 0.648 80 V HN 0.440 nan 8.190 nan 0.000 0.447 81 T N -0.318 114.168 114.554 -0.112 0.000 2.635 81 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 81 T C 2.020 176.583 174.700 -0.230 0.000 1.040 81 T CA 1.471 63.449 62.100 -0.203 0.000 1.156 81 T CB -0.266 68.546 68.868 -0.094 0.000 0.863 81 T HN 0.306 nan 8.240 nan 0.000 0.430 82 K N 0.782 121.139 120.400 -0.073 0.000 2.057 82 K HA 0.026 4.345 4.320 -0.001 0.000 0.207 82 K C 2.332 178.873 176.600 -0.099 0.000 1.049 82 K CA 0.860 57.138 56.287 -0.015 0.000 0.931 82 K CB -0.736 31.754 32.500 -0.018 0.000 0.714 82 K HN 0.336 nan 8.250 nan 0.000 0.440 83 L N 1.044 122.155 121.223 -0.186 0.000 2.017 83 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 83 L C 2.187 178.962 176.870 -0.158 0.000 1.073 83 L CA 1.106 55.786 54.840 -0.267 0.000 0.745 83 L CB -0.149 41.753 42.059 -0.261 0.000 0.894 83 L HN 0.083 nan 8.230 nan 0.000 0.432 84 L N -1.281 119.841 121.223 -0.168 0.000 2.141 84 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 84 L C 2.617 179.405 176.870 -0.136 0.000 1.094 84 L CA 0.433 55.172 54.840 -0.169 0.000 0.763 84 L CB -0.995 40.936 42.059 -0.214 0.000 0.908 84 L HN 0.355 nan 8.230 nan 0.000 0.437 85 H N -0.071 118.965 119.070 -0.057 0.000 2.387 85 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 85 H C 2.398 177.704 175.328 -0.037 0.000 1.090 85 H CA 1.502 57.524 56.048 -0.043 0.000 1.332 85 H CB -0.053 29.688 29.762 -0.035 0.000 1.386 85 H HN 0.210 nan 8.280 nan 0.000 0.516 86 R N 1.055 121.597 120.500 0.070 0.000 2.061 86 R HA -0.054 4.285 4.340 -0.001 0.000 0.230 86 R C 1.807 178.129 176.300 0.038 0.000 1.140 86 R CA 1.321 57.450 56.100 0.049 0.000 0.940 86 R CB 0.200 30.527 30.300 0.044 0.000 0.839 86 R HN -0.002 nan 8.270 nan 0.000 0.429 87 K N -0.120 120.289 120.400 0.015 0.000 2.400 87 K HA 0.250 4.570 4.320 -0.001 0.000 0.194 87 K C 0.590 177.177 176.600 -0.020 0.000 1.033 87 K CA 0.776 57.076 56.287 0.022 0.000 1.021 87 K CB 0.163 32.694 32.500 0.051 0.000 0.808 87 K HN 0.461 nan 8.250 nan 0.000 0.505 88 G N 1.363 110.128 108.800 -0.057 0.000 2.828 88 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.463 88 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.463 88 G C -0.493 174.226 174.900 -0.302 0.000 1.394 88 G CA -0.623 44.412 45.100 -0.108 0.000 0.862 88 G HN 0.196 nan 8.290 nan 0.000 0.540 89 L N 0.766 121.796 121.223 -0.322 0.000 2.732 89 L HA 0.252 4.591 4.340 -0.001 0.000 0.246 89 L C 0.612 177.335 176.870 -0.245 0.000 1.407 89 L CA -0.853 53.634 54.840 -0.588 0.000 0.861 89 L CB 0.626 42.515 42.059 -0.283 0.000 1.161 89 L HN 0.764 nan 8.230 nan 0.000 0.510 90 H N 1.907 120.847 119.070 -0.217 0.000 3.094 90 H HA 0.149 4.705 4.556 -0.001 0.000 0.320 90 H C 0.432 175.742 175.328 -0.030 0.000 1.000 90 H CA 0.176 56.146 56.048 -0.131 0.000 1.413 90 H CB 1.009 30.603 29.762 -0.279 0.000 1.405 90 H HN 0.479 nan 8.280 nan 0.000 0.586 91 A N 6.078 128.476 122.820 -0.702 0.000 2.666 91 A HA 0.139 4.458 4.320 -0.001 0.000 0.312 91 A C 0.179 177.420 177.584 -0.573 0.000 1.471 91 A CA -0.514 51.261 52.037 -0.435 0.000 1.134 91 A CB -0.726 18.117 19.000 -0.260 0.000 1.129 91 A HN 0.904 nan 8.150 nan 0.000 0.539 92 Y N 2.106 122.314 120.300 -0.154 0.000 2.181 92 Y HA -0.087 4.463 4.550 -0.001 0.000 0.288 92 Y C 1.909 177.783 175.900 -0.044 0.000 1.146 92 Y CA 1.899 60.015 58.100 0.027 0.000 1.164 92 Y CB -0.054 38.501 38.460 0.159 0.000 0.982 92 Y HN 0.664 nan 8.280 nan 0.000 0.515 93 T N -3.861 110.726 114.554 0.055 0.000 2.838 93 T HA 0.161 4.511 4.350 -0.001 0.000 0.292 93 T C 0.711 175.328 174.700 -0.138 0.000 1.113 93 T CA -0.404 61.635 62.100 -0.101 0.000 1.008 93 T CB 1.027 69.742 68.868 -0.254 0.000 1.259 93 T HN 0.433 nan 8.240 nan 0.000 0.520 94 H N -0.236 118.832 119.070 -0.003 0.000 2.518 94 H HA 0.121 4.677 4.556 -0.001 0.000 0.289 94 H C 1.701 177.013 175.328 -0.026 0.000 1.051 94 H CA 1.089 57.125 56.048 -0.020 0.000 1.280 94 H CB -0.427 29.323 29.762 -0.020 0.000 1.380 94 H HN 0.691 nan 8.280 nan 0.000 0.566 95 A N 1.506 124.162 122.820 -0.273 0.000 2.081 95 A HA 0.050 4.369 4.320 -0.001 0.000 0.214 95 A C 1.164 178.704 177.584 -0.072 0.000 1.158 95 A CA 0.159 52.133 52.037 -0.105 0.000 0.724 95 A CB -0.369 18.530 19.000 -0.168 0.000 0.826 95 A HN 0.357 nan 8.150 nan 0.000 0.463 96 T N 1.674 116.192 114.554 -0.059 0.000 2.905 96 T HA 0.243 4.593 4.350 -0.001 0.000 0.299 96 T C 0.116 174.831 174.700 0.024 0.000 1.024 96 T CA 0.263 62.364 62.100 0.002 0.000 1.151 96 T CB 0.111 69.026 68.868 0.077 0.000 0.987 96 T HN 0.246 nan 8.240 nan 0.000 0.535 97 L N 4.432 125.685 121.223 0.050 0.000 2.433 97 L HA 0.175 4.514 4.340 -0.001 0.000 0.284 97 L C 1.381 178.322 176.870 0.120 0.000 1.120 97 L CA -0.409 54.472 54.840 0.069 0.000 0.879 97 L CB 0.133 42.238 42.059 0.076 0.000 1.232 97 L HN 0.634 nan 8.230 nan 0.000 0.454 98 V N -0.893 119.058 119.914 0.061 0.000 3.643 98 V HA 0.145 4.265 4.120 -0.001 0.000 0.280 98 V C 0.935 177.043 176.094 0.024 0.000 1.351 98 V CA -0.105 62.218 62.300 0.039 0.000 1.073 98 V CB 0.845 32.667 31.823 -0.001 0.000 0.863 98 V HN 0.615 nan 8.190 nan 0.000 0.436 99 S N 1.525 117.257 115.700 0.054 0.000 2.452 99 S HA 0.497 4.967 4.470 -0.001 0.000 0.284 99 S C -1.246 173.411 174.600 0.096 0.000 1.171 99 S CA -1.013 57.243 58.200 0.094 0.000 1.064 99 S CB 1.469 64.786 63.200 0.196 0.000 0.967 99 S HN 0.212 nan 8.310 nan 0.000 0.484 100 P HA -0.126 nan 4.420 nan 0.000 0.216 100 P C 1.584 178.895 177.300 0.017 0.000 1.150 100 P CA 0.576 63.681 63.100 0.010 0.000 0.843 100 P CB 0.056 31.742 31.700 -0.024 0.000 0.787 101 V N -0.497 119.429 119.914 0.020 0.000 2.343 101 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 101 V C 2.242 178.273 176.094 -0.104 0.000 1.051 101 V CA 1.985 64.252 62.300 -0.056 0.000 1.036 101 V CB -1.009 30.747 31.823 -0.111 0.000 0.654 101 V HN 0.233 nan 8.190 nan 0.000 0.451 102 H N -1.296 117.776 119.070 0.004 0.000 2.428 102 H HA -0.051 4.505 4.556 -0.001 0.000 0.296 102 H C 2.108 177.441 175.328 0.008 0.000 1.062 102 H CA 1.696 57.748 56.048 0.007 0.000 1.350 102 H CB 0.158 29.927 29.762 0.010 0.000 1.403 102 H HN 0.405 nan 8.280 nan 0.000 0.533 103 L N 1.716 123.011 121.223 0.120 0.000 2.027 103 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 103 L C 2.122 179.013 176.870 0.036 0.000 1.074 103 L CA 1.699 56.582 54.840 0.073 0.000 0.745 103 L CB -0.346 41.755 42.059 0.070 0.000 0.898 103 L HN -0.065 nan 8.230 nan 0.000 0.433 104 K N -0.687 119.720 120.400 0.013 0.000 2.097 104 K HA -0.230 4.090 4.320 -0.001 0.000 0.206 104 K C 2.022 178.617 176.600 -0.009 0.000 1.049 104 K CA 1.434 57.718 56.287 -0.004 0.000 0.933 104 K CB -0.109 32.381 32.500 -0.017 0.000 0.717 104 K HN 0.323 nan 8.250 nan 0.000 0.442 105 E N 1.671 121.859 120.200 -0.021 0.000 2.051 105 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 105 E C 1.541 178.141 176.600 0.000 0.000 0.991 105 E CA 1.882 58.269 56.400 -0.022 0.000 0.799 105 E CB -0.289 29.383 29.700 -0.048 0.000 0.748 105 E HN 0.188 nan 8.360 nan 0.000 0.449 106 D N -0.583 119.829 120.400 0.019 0.000 2.133 106 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 106 D C 1.919 178.224 176.300 0.008 0.000 0.997 106 D CA 1.473 55.487 54.000 0.022 0.000 0.840 106 D CB -0.112 40.708 40.800 0.033 0.000 0.947 106 D HN 0.295 nan 8.370 nan 0.000 0.452 107 L N -0.191 121.038 121.223 0.010 0.000 2.093 107 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 107 L C 2.602 179.471 176.870 -0.001 0.000 1.085 107 L CA 0.944 55.789 54.840 0.008 0.000 0.755 107 L CB -0.586 41.483 42.059 0.017 0.000 0.904 107 L HN 0.068 nan 8.230 nan 0.000 0.435 108 A N -0.370 122.447 122.820 -0.005 0.000 1.883 108 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 108 A C 2.265 179.835 177.584 -0.023 0.000 1.186 108 A CA 1.357 53.388 52.037 -0.011 0.000 0.624 108 A CB -0.408 18.585 19.000 -0.013 0.000 0.822 108 A HN 0.387 nan 8.150 nan 0.000 0.444 109 Q N -0.422 119.361 119.800 -0.028 0.000 2.124 109 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 109 Q C 2.200 178.141 176.000 -0.099 0.000 0.977 109 Q CA 1.987 57.760 55.803 -0.051 0.000 0.850 109 Q CB -1.183 27.535 28.738 -0.033 0.000 0.901 109 Q HN 0.686 nan 8.270 nan 0.000 0.429 110 T N 1.180 115.686 114.554 -0.080 0.000 2.684 110 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 110 T C 1.916 176.567 174.700 -0.082 0.000 1.036 110 T CA 1.340 63.378 62.100 -0.103 0.000 1.148 110 T CB -0.119 68.726 68.868 -0.039 0.000 0.863 110 T HN 0.300 nan 8.240 nan 0.000 0.436 111 R N 0.747 121.226 120.500 -0.034 0.000 2.081 111 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 111 R C 2.580 178.862 176.300 -0.029 0.000 1.131 111 R CA 1.360 57.455 56.100 -0.010 0.000 0.960 111 R CB -0.202 30.103 30.300 0.008 0.000 0.856 111 R HN 0.358 nan 8.270 nan 0.000 0.436 112 K N 1.406 121.777 120.400 -0.048 0.000 2.026 112 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 112 K C 2.134 178.694 176.600 -0.066 0.000 1.048 112 K CA 1.661 57.920 56.287 -0.046 0.000 0.929 112 K CB 0.009 32.480 32.500 -0.048 0.000 0.713 112 K HN 0.132 nan 8.250 nan 0.000 0.439 113 R N -1.018 119.395 120.500 -0.145 0.000 2.276 113 R HA 0.101 4.440 4.340 -0.001 0.000 0.196 113 R C 1.021 177.230 176.300 -0.151 0.000 0.961 113 R CA 0.966 56.944 56.100 -0.203 0.000 1.024 113 R CB 0.182 30.229 30.300 -0.421 0.000 0.940 113 R HN 0.375 nan 8.270 nan 0.000 0.480 114 G N 0.546 109.281 108.800 -0.107 0.000 2.175 114 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 114 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 114 G C -0.196 174.773 174.900 0.116 0.000 0.982 114 G CA 0.509 45.631 45.100 0.037 0.000 0.641 114 G HN 0.625 nan 8.290 nan 0.000 0.527 115 Y N -0.256 120.061 120.300 0.029 0.000 2.571 115 Y HA 0.772 5.321 4.550 -0.001 0.000 0.341 115 Y C -0.046 175.880 175.900 0.043 0.000 1.076 115 Y CA -1.150 56.963 58.100 0.023 0.000 1.029 115 Y CB 0.714 39.184 38.460 0.018 0.000 1.308 115 Y HN 0.656 nan 8.280 nan 0.000 0.461 116 S N 2.421 118.238 115.700 0.194 0.000 2.646 116 S HA 0.733 5.203 4.470 -0.001 0.000 0.276 116 S C -1.227 173.597 174.600 0.374 0.000 1.222 116 S CA -0.440 57.858 58.200 0.162 0.000 1.014 116 S CB 1.619 64.855 63.200 0.060 0.000 0.991 116 S HN 0.825 nan 8.310 nan 0.000 0.533 117 F N 1.855 121.872 119.950 0.112 0.000 2.562 117 F HA 0.474 5.001 4.527 -0.001 0.000 0.319 117 F C -1.445 174.388 175.800 0.055 0.000 1.154 117 F CA -1.606 56.473 58.000 0.131 0.000 0.931 117 F CB 1.678 40.793 39.000 0.191 0.000 1.198 117 F HN 0.745 nan 8.300 nan 0.000 0.444 118 D N 4.280 124.623 120.400 -0.095 0.000 2.373 118 D HA 0.171 4.811 4.640 -0.001 0.000 0.227 118 D C -1.166 174.795 176.300 -0.564 0.000 1.091 118 D CA 0.002 53.826 54.000 -0.293 0.000 0.840 118 D CB 0.818 41.554 40.800 -0.106 0.000 1.060 118 D HN 0.469 nan 8.370 nan 0.000 0.502 119 D N 3.778 123.711 120.400 -0.778 0.000 2.540 119 D HA 0.129 4.769 4.640 -0.001 0.000 0.251 119 D C -0.282 175.845 176.300 -0.288 0.000 1.159 119 D CA -0.194 53.393 54.000 -0.688 0.000 0.974 119 D CB -0.234 40.058 40.800 -0.846 0.000 0.996 119 D HN 0.540 nan 8.370 nan 0.000 0.512 120 E N 0.994 121.084 120.200 -0.183 0.000 2.586 120 E HA -0.266 4.084 4.350 -0.001 0.000 0.259 120 E C 0.407 176.908 176.600 -0.165 0.000 1.107 120 E CA 0.498 56.816 56.400 -0.138 0.000 0.754 120 E CB -0.797 28.836 29.700 -0.112 0.000 1.335 120 E HN 0.624 nan 8.360 nan 0.000 0.411 121 E N -0.826 119.279 120.200 -0.159 0.000 2.250 121 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 121 E C 1.747 178.304 176.600 -0.072 0.000 0.986 121 E CA 0.678 57.001 56.400 -0.128 0.000 0.849 121 E CB 0.047 29.656 29.700 -0.152 0.000 0.797 121 E HN 0.296 nan 8.360 nan 0.000 0.482 122 H N 0.011 118.927 119.070 -0.256 0.000 2.439 122 H HA 0.401 4.956 4.556 -0.001 0.000 0.299 122 H C -0.389 174.771 175.328 -0.280 0.000 1.033 122 H CA 0.967 56.753 56.048 -0.437 0.000 1.348 122 H CB 0.544 30.042 29.762 -0.440 0.000 1.449 122 H HN 0.059 nan 8.280 nan 0.000 0.544 123 A N 0.474 123.197 122.820 -0.161 0.000 2.549 123 A HA 0.454 4.774 4.320 -0.001 0.000 0.297 123 A C -1.044 176.475 177.584 -0.107 0.000 1.061 123 A CA -0.753 51.189 52.037 -0.158 0.000 0.690 123 A CB 0.814 19.665 19.000 -0.248 0.000 1.287 123 A HN 0.194 nan 8.150 nan 0.000 0.402 124 L N 1.574 122.750 121.223 -0.078 0.000 2.490 124 L HA 0.362 4.702 4.340 -0.001 0.000 0.274 124 L C 1.572 178.417 176.870 -0.041 0.000 1.201 124 L CA 1.548 56.353 54.840 -0.059 0.000 0.869 124 L CB 0.368 42.417 42.059 -0.017 0.000 1.123 124 L HN 1.543 nan 8.230 nan 0.000 0.484 125 G N 2.864 111.649 108.800 -0.026 0.000 2.179 125 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 125 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 125 G C -0.517 174.372 174.900 -0.018 0.000 0.977 125 G CA 0.155 45.246 45.100 -0.014 0.000 0.641 125 G HN 0.458 nan 8.290 nan 0.000 0.533 126 L N 0.751 121.954 121.223 -0.033 0.000 2.333 126 L HA 0.892 5.231 4.340 -0.001 0.000 0.280 126 L C 0.077 176.943 176.870 -0.006 0.000 1.004 126 L CA -1.168 53.656 54.840 -0.026 0.000 0.820 126 L CB 1.256 43.277 42.059 -0.064 0.000 1.247 126 L HN 0.200 nan 8.230 nan 0.000 0.416 127 R N 3.599 124.128 120.500 0.048 0.000 2.740 127 R HA 0.839 5.179 4.340 -0.001 0.000 0.282 127 R C -1.447 174.937 176.300 0.140 0.000 0.969 127 R CA -0.597 55.573 56.100 0.117 0.000 0.918 127 R CB 1.849 32.290 30.300 0.235 0.000 1.175 127 R HN 0.718 nan 8.270 nan 0.000 0.464 128 C N 2.226 121.634 119.300 0.180 0.000 2.994 128 C HA 0.592 5.052 4.460 -0.001 0.000 0.305 128 C C -1.117 174.030 174.990 0.263 0.000 1.251 128 C CA -0.888 58.227 59.018 0.162 0.000 1.478 128 C CB 1.525 29.308 27.740 0.071 0.000 1.922 128 C HN 0.627 nan 8.230 nan 0.000 0.472 129 L N 2.233 123.561 121.223 0.175 0.000 2.365 129 L HA 0.890 5.230 4.340 -0.001 0.000 0.273 129 L C 0.164 177.073 176.870 0.065 0.000 1.000 129 L CA 0.110 55.043 54.840 0.155 0.000 0.819 129 L CB 1.584 43.667 42.059 0.041 0.000 1.284 129 L HN 0.938 nan 8.230 nan 0.000 0.418 130 A N 2.134 125.006 122.820 0.087 0.000 2.587 130 A HA 1.002 5.321 4.320 -0.001 0.000 0.293 130 A C -1.594 175.993 177.584 0.005 0.000 1.087 130 A CA -0.217 51.813 52.037 -0.012 0.000 0.692 130 A CB 1.901 20.851 19.000 -0.084 0.000 1.291 130 A HN 0.815 nan 8.150 nan 0.000 0.407 131 A N -0.291 122.485 122.820 -0.074 0.000 2.515 131 A HA 0.658 4.978 4.320 -0.001 0.000 0.298 131 A C -0.492 176.977 177.584 -0.191 0.000 1.059 131 A CA -0.282 51.719 52.037 -0.060 0.000 0.698 131 A CB 0.849 19.863 19.000 0.023 0.000 1.289 131 A HN 1.938 nan 8.150 nan 0.000 0.404 132 C N 1.621 120.794 119.300 -0.212 0.000 2.605 132 C HA 0.672 5.132 4.460 -0.001 0.000 0.404 132 C C 0.074 174.800 174.990 -0.440 0.000 1.284 132 C CA -0.112 58.646 59.018 -0.433 0.000 2.199 132 C CB -1.166 26.276 27.740 -0.497 0.000 2.647 132 C HN 0.566 nan 8.230 nan 0.000 0.604 133 I N 4.503 124.757 120.570 -0.526 0.000 2.493 133 I HA 0.495 4.665 4.170 -0.001 0.000 0.298 133 I C -0.718 175.131 176.117 -0.447 0.000 0.998 133 I CA -0.158 60.946 61.300 -0.327 0.000 1.137 133 I CB 1.263 39.089 38.000 -0.290 0.000 1.310 133 I HN 0.481 nan 8.210 nan 0.000 0.445 134 F N 3.317 123.359 119.950 0.154 0.000 2.508 134 F HA 0.347 4.874 4.527 -0.001 0.000 0.325 134 F C 0.387 176.330 175.800 0.238 0.000 1.090 134 F CA -0.800 57.339 58.000 0.232 0.000 0.945 134 F CB 1.193 40.282 39.000 0.150 0.000 1.156 134 F HN 0.487 nan 8.300 nan 0.000 0.463 135 D N 0.825 121.405 120.400 0.300 0.000 2.399 135 D HA 0.038 4.678 4.640 -0.001 0.000 0.288 135 D C 1.307 177.723 176.300 0.193 0.000 1.197 135 D CA -0.059 53.914 54.000 -0.045 0.000 1.081 135 D CB -0.187 40.331 40.800 -0.469 0.000 1.139 135 D HN 0.543 nan 8.370 nan 0.000 0.554 136 E N -0.988 119.279 120.200 0.112 0.000 2.049 136 E HA -0.318 4.031 4.350 -0.001 0.000 0.198 136 E C 0.301 176.890 176.600 -0.020 0.000 1.007 136 E CA 2.160 58.489 56.400 -0.118 0.000 0.809 136 E CB -0.646 28.659 29.700 -0.659 0.000 0.749 136 E HN 0.663 nan 8.360 nan 0.000 0.450 137 H N -0.433 118.688 119.070 0.085 0.000 4.438 137 H HA -0.094 4.461 4.556 -0.001 0.000 0.108 137 H C 0.261 175.648 175.328 0.097 0.000 0.618 137 H CA 1.159 57.254 56.048 0.078 0.000 1.129 137 H CB -1.265 28.535 29.762 0.063 0.000 0.475 137 H HN 0.316 nan 8.280 nan 0.000 0.721 138 R N 0.395 121.042 120.500 0.245 0.000 3.770 138 R HA -0.187 4.152 4.340 -0.001 0.000 0.305 138 R C -0.324 176.171 176.300 0.325 0.000 1.184 138 R CA 1.354 57.577 56.100 0.206 0.000 0.823 138 R CB -1.422 28.913 30.300 0.059 0.000 1.285 138 R HN 0.375 nan 8.270 nan 0.000 0.499 139 E N 1.424 121.839 120.200 0.358 0.000 2.231 139 E HA 0.281 4.630 4.350 -0.001 0.000 0.277 139 E C -2.274 174.578 176.600 0.420 0.000 0.999 139 E CA -2.467 54.143 56.400 0.350 0.000 0.827 139 E CB 0.832 30.660 29.700 0.213 0.000 1.101 139 E HN -0.105 nan 8.360 nan 0.000 0.393 140 P HA 0.000 nan 4.420 nan 0.000 0.264 140 P C -0.415 176.996 177.300 0.184 0.000 1.193 140 P CA 0.495 63.618 63.100 0.039 0.000 0.763 140 P CB 0.209 31.985 31.700 0.126 0.000 0.810 141 F N 1.654 121.567 119.950 -0.063 0.000 2.897 141 F HA 0.638 5.165 4.527 0.000 0.000 0.364 141 F C -0.405 175.416 175.800 0.035 0.000 0.940 141 F CA -0.088 57.872 58.000 -0.067 0.000 1.106 141 F CB 0.366 39.295 39.000 -0.118 0.000 1.034 141 F HN 0.397 nan 8.300 nan 0.000 0.583 142 A N 1.164 123.684 122.820 -0.500 0.000 2.593 142 A HA 0.926 5.246 4.320 -0.001 0.000 0.290 142 A C -1.515 175.901 177.584 -0.280 0.000 1.126 142 A CA -0.446 51.386 52.037 -0.342 0.000 0.695 142 A CB 1.035 19.523 19.000 -0.854 0.000 1.290 142 A HN 1.049 nan 8.150 nan 0.000 0.414 143 A N 0.043 122.665 122.820 -0.330 0.000 2.488 143 A HA 0.692 5.011 4.320 -0.001 0.000 0.298 143 A C -1.183 176.224 177.584 -0.294 0.000 1.044 143 A CA -0.219 51.518 52.037 -0.501 0.000 0.693 143 A CB 0.909 19.332 19.000 -0.960 0.000 1.272 143 A HN 1.650 nan 8.150 nan 0.000 0.402 144 I N 2.194 122.624 120.570 -0.234 0.000 2.412 144 I HA 0.689 4.858 4.170 -0.001 0.000 0.296 144 I C 0.089 176.122 176.117 -0.139 0.000 0.987 144 I CA -0.034 61.170 61.300 -0.159 0.000 1.180 144 I CB 1.680 39.604 38.000 -0.127 0.000 1.340 144 I HN 0.791 nan 8.210 nan 0.000 0.455 145 S N 7.114 122.746 115.700 -0.113 0.000 2.548 145 S HA 0.648 5.118 4.470 -0.001 0.000 0.286 145 S C -0.765 173.782 174.600 -0.087 0.000 1.098 145 S CA -0.847 57.301 58.200 -0.087 0.000 0.930 145 S CB 1.668 64.826 63.200 -0.070 0.000 1.070 145 S HN 0.527 nan 8.310 nan 0.000 0.480 146 I N 2.289 122.807 120.570 -0.086 0.000 2.336 146 I HA 0.461 4.630 4.170 -0.001 0.000 0.292 146 I C -0.343 175.756 176.117 -0.030 0.000 0.991 146 I CA -0.267 60.962 61.300 -0.118 0.000 1.227 146 I CB 1.824 39.674 38.000 -0.250 0.000 1.366 146 I HN 0.658 nan 8.210 nan 0.000 0.466 147 S N 3.654 119.342 115.700 -0.020 0.000 2.557 147 S HA 0.886 5.355 4.470 -0.001 0.000 0.291 147 S C -0.192 174.425 174.600 0.029 0.000 1.116 147 S CA -0.746 57.465 58.200 0.019 0.000 0.992 147 S CB 2.124 65.325 63.200 0.002 0.000 1.028 147 S HN 0.930 nan 8.310 nan 0.000 0.484 148 G N 2.222 111.055 108.800 0.054 0.000 2.559 148 G HA2 0.677 4.636 3.960 -0.001 0.000 0.291 148 G HA3 0.677 4.636 3.960 -0.001 0.000 0.291 148 G C -3.573 171.349 174.900 0.036 0.000 1.424 148 G CA -1.020 44.107 45.100 0.046 0.000 0.786 148 G HN 0.415 nan 8.290 nan 0.000 0.485 149 P HA 0.228 nan 4.420 nan 0.000 0.277 149 P C 1.350 178.655 177.300 0.008 0.000 1.240 149 P CA -0.503 62.593 63.100 -0.006 0.000 0.798 149 P CB 1.336 33.014 31.700 -0.036 0.000 0.979 150 I N 0.283 120.861 120.570 0.012 0.000 2.454 150 I HA -0.198 3.972 4.170 -0.001 0.000 0.254 150 I C 1.930 178.047 176.117 -0.001 0.000 1.156 150 I CA 1.741 63.054 61.300 0.022 0.000 1.433 150 I CB -1.104 36.914 38.000 0.031 0.000 1.082 150 I HN 0.241 nan 8.210 nan 0.000 0.432 151 S N 1.569 117.260 115.700 -0.016 0.000 2.419 151 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 151 S C 2.093 176.668 174.600 -0.043 0.000 1.019 151 S CA 0.981 59.163 58.200 -0.029 0.000 0.982 151 S CB -0.437 62.742 63.200 -0.035 0.000 0.789 151 S HN 0.619 nan 8.310 nan 0.000 0.490 152 R N 0.186 120.658 120.500 -0.047 0.000 2.167 152 R HA 0.413 4.753 4.340 -0.001 0.000 0.201 152 R C 0.458 176.741 176.300 -0.029 0.000 1.024 152 R CA 0.388 56.461 56.100 -0.045 0.000 1.053 152 R CB 0.025 30.278 30.300 -0.080 0.000 0.987 152 R HN 0.397 nan 8.270 nan 0.000 0.493 153 I N 3.671 124.239 120.570 -0.004 0.000 2.204 153 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 153 I C 0.411 176.475 176.117 -0.088 0.000 1.153 153 I CA -0.267 60.998 61.300 -0.057 0.000 1.546 153 I CB -0.099 37.950 38.000 0.082 0.000 1.490 153 I HN 0.159 nan 8.210 nan 0.000 0.697 154 T N -1.481 112.993 114.554 -0.134 0.000 2.766 154 T HA 0.076 4.426 4.350 -0.001 0.000 0.295 154 T C 1.027 175.648 174.700 -0.132 0.000 1.024 154 T CA -0.622 61.418 62.100 -0.100 0.000 1.018 154 T CB 1.273 70.085 68.868 -0.093 0.000 1.002 154 T HN 0.297 nan 8.240 nan 0.000 0.532 155 D N 0.849 121.203 120.400 -0.078 0.000 2.133 155 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 155 D C 1.932 178.144 176.300 -0.147 0.000 0.997 155 D CA 1.724 55.675 54.000 -0.083 0.000 0.840 155 D CB -0.326 40.456 40.800 -0.030 0.000 0.947 155 D HN 0.873 nan 8.370 nan 0.000 0.452 156 D N 0.212 120.525 120.400 -0.144 0.000 2.312 156 D HA -0.138 4.502 4.640 -0.001 0.000 0.211 156 D C 1.395 177.553 176.300 -0.237 0.000 0.964 156 D CA 0.384 54.293 54.000 -0.151 0.000 0.877 156 D CB -0.147 40.584 40.800 -0.115 0.000 0.924 156 D HN 0.227 nan 8.370 nan 0.000 0.515 157 R N 0.539 120.828 120.500 -0.351 0.000 2.297 157 R HA 0.119 4.459 4.340 -0.001 0.000 0.197 157 R C 2.274 178.180 176.300 -0.657 0.000 0.943 157 R CA -0.028 55.703 56.100 -0.615 0.000 1.038 157 R CB 0.261 29.985 30.300 -0.961 0.000 0.957 157 R HN 0.090 nan 8.270 nan 0.000 0.484 158 V N 1.359 120.989 119.914 -0.473 0.000 2.237 158 V HA -0.270 3.850 4.120 -0.001 0.000 0.245 158 V C 2.710 178.543 176.094 -0.435 0.000 1.046 158 V CA 2.604 64.595 62.300 -0.515 0.000 1.007 158 V CB -0.813 30.596 31.823 -0.689 0.000 0.638 158 V HN 0.469 nan 8.190 nan 0.000 0.445 159 T N -1.857 112.524 114.554 -0.288 0.000 2.915 159 T HA -0.221 4.128 4.350 -0.001 0.000 0.269 159 T C 1.732 176.299 174.700 -0.222 0.000 1.071 159 T CA 1.629 63.607 62.100 -0.202 0.000 1.132 159 T CB -0.328 68.520 68.868 -0.034 0.000 0.878 159 T HN 0.627 nan 8.240 nan 0.000 0.479 160 E N 0.519 120.606 120.200 -0.190 0.000 2.031 160 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 160 E C 1.866 178.487 176.600 0.035 0.000 0.994 160 E CA 1.188 57.534 56.400 -0.091 0.000 0.800 160 E CB -0.334 29.292 29.700 -0.123 0.000 0.752 160 E HN 0.732 nan 8.360 nan 0.000 0.447 161 F N 0.364 120.161 119.950 -0.255 0.000 2.186 161 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 161 F C 2.474 178.044 175.800 -0.384 0.000 1.090 161 F CA 0.213 58.058 58.000 -0.259 0.000 1.307 161 F CB -0.316 38.552 39.000 -0.219 0.000 1.019 161 F HN 0.247 nan 8.300 nan 0.000 0.489 162 G N 0.428 108.918 108.800 -0.517 0.000 2.529 162 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.219 162 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.219 162 G C 1.813 176.448 174.900 -0.443 0.000 1.177 162 G CA 1.033 45.435 45.100 -1.165 0.000 0.773 162 G HN 0.425 nan 8.290 nan 0.000 0.573 163 A N 0.335 123.010 122.820 -0.242 0.000 1.908 163 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 163 A C 2.500 180.053 177.584 -0.051 0.000 1.181 163 A CA 1.947 53.944 52.037 -0.066 0.000 0.627 163 A CB -0.360 18.622 19.000 -0.029 0.000 0.818 163 A HN 0.412 nan 8.150 nan 0.000 0.445 164 M N -0.218 119.343 119.600 -0.065 0.000 2.117 164 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 164 M C 2.173 178.423 176.300 -0.084 0.000 1.065 164 M CA 1.922 57.178 55.300 -0.072 0.000 1.114 164 M CB -0.462 32.070 32.600 -0.112 0.000 1.361 164 M HN 0.471 nan 8.290 nan 0.000 0.408 165 V N -2.198 117.656 119.914 -0.100 0.000 2.591 165 V HA -0.132 3.987 4.120 -0.001 0.000 0.249 165 V C 1.989 178.066 176.094 -0.027 0.000 1.053 165 V CA 1.165 63.418 62.300 -0.078 0.000 1.068 165 V CB -0.945 30.831 31.823 -0.079 0.000 0.689 165 V HN 0.380 nan 8.190 nan 0.000 0.462 166 I N 0.669 121.242 120.570 0.005 0.000 2.127 166 I HA -0.269 3.900 4.170 -0.001 0.000 0.241 166 I C 2.799 178.935 176.117 0.032 0.000 1.075 166 I CA 2.553 63.884 61.300 0.050 0.000 1.334 166 I CB -0.453 37.599 38.000 0.087 0.000 1.040 166 I HN 0.320 nan 8.210 nan 0.000 0.405 167 K N 1.158 121.565 120.400 0.012 0.000 2.032 167 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 167 K C 2.193 178.795 176.600 0.002 0.000 1.048 167 K CA 1.668 57.960 56.287 0.009 0.000 0.927 167 K CB -0.153 32.346 32.500 -0.003 0.000 0.712 167 K HN 0.315 nan 8.250 nan 0.000 0.441 168 A N 1.127 123.935 122.820 -0.019 0.000 1.877 168 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 168 A C 2.359 179.936 177.584 -0.011 0.000 1.186 168 A CA 1.970 53.990 52.037 -0.028 0.000 0.620 168 A CB -0.898 18.066 19.000 -0.060 0.000 0.822 168 A HN 0.510 nan 8.150 nan 0.000 0.443 169 A N -0.359 122.456 122.820 -0.008 0.000 1.908 169 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 169 A C 2.085 179.703 177.584 0.057 0.000 1.181 169 A CA 2.333 54.373 52.037 0.004 0.000 0.627 169 A CB -0.437 18.568 19.000 0.009 0.000 0.818 169 A HN 0.456 nan 8.150 nan 0.000 0.445 170 K N -0.025 120.416 120.400 0.068 0.000 2.057 170 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 170 K C 1.956 178.603 176.600 0.078 0.000 1.049 170 K CA 1.639 57.979 56.287 0.088 0.000 0.931 170 K CB -0.194 32.347 32.500 0.068 0.000 0.714 170 K HN 0.675 nan 8.250 nan 0.000 0.440 171 E N -0.162 120.070 120.200 0.052 0.000 2.077 171 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 171 E C 1.886 178.527 176.600 0.068 0.000 0.989 171 E CA 1.348 57.778 56.400 0.049 0.000 0.800 171 E CB 0.002 29.717 29.700 0.025 0.000 0.746 171 E HN 0.034 nan 8.360 nan 0.000 0.452 172 V N 1.109 121.061 119.914 0.064 0.000 2.358 172 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 172 V C 2.321 178.510 176.094 0.159 0.000 1.047 172 V CA 1.981 64.334 62.300 0.089 0.000 1.035 172 V CB -0.743 31.104 31.823 0.039 0.000 0.658 172 V HN 0.300 nan 8.190 nan 0.000 0.452 173 T N 0.377 115.026 114.554 0.159 0.000 2.665 173 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 173 T C 1.919 176.755 174.700 0.226 0.000 1.035 173 T CA 1.793 64.031 62.100 0.231 0.000 1.151 173 T CB -0.337 68.683 68.868 0.252 0.000 0.862 173 T HN 0.274 nan 8.240 nan 0.000 0.438 174 L N 0.287 121.604 121.223 0.156 0.000 2.046 174 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 174 L C 2.880 179.821 176.870 0.119 0.000 1.077 174 L CA 1.377 56.289 54.840 0.120 0.000 0.747 174 L CB -0.622 41.486 42.059 0.083 0.000 0.896 174 L HN 0.294 nan 8.230 nan 0.000 0.432 175 A N -0.818 122.078 122.820 0.127 0.000 1.877 175 A HA -0.326 3.994 4.320 -0.001 0.000 0.216 175 A C 2.107 179.780 177.584 0.147 0.000 1.186 175 A CA 1.802 53.908 52.037 0.116 0.000 0.620 175 A CB -1.089 17.978 19.000 0.112 0.000 0.822 175 A HN 0.518 nan 8.150 nan 0.000 0.443 176 Y N 0.786 121.146 120.300 0.100 0.000 2.081 176 Y HA -0.168 4.381 4.550 -0.001 0.000 0.280 176 Y C 2.544 178.477 175.900 0.055 0.000 1.163 176 Y CA 1.764 59.930 58.100 0.110 0.000 1.135 176 Y CB -0.816 37.764 38.460 0.199 0.000 0.970 176 Y HN 0.252 nan 8.280 nan 0.000 0.498 177 G N -0.691 108.216 108.800 0.177 0.000 2.476 177 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 177 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 177 G C 1.940 176.816 174.900 -0.039 0.000 1.164 177 G CA 0.948 46.082 45.100 0.057 0.000 0.768 177 G HN 0.653 nan 8.290 nan 0.000 0.560 178 G N 1.243 110.039 108.800 -0.006 0.000 2.529 178 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.219 178 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.219 178 G C 1.149 176.006 174.900 -0.072 0.000 1.177 178 G CA 1.371 46.456 45.100 -0.025 0.000 0.773 178 G HN 0.611 nan 8.290 nan 0.000 0.573 179 M N 0.000 119.529 119.600 -0.118 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 179 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 179 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411