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 3hph_1_A DATA FIRST_RESID 4 DATA SEQUENCE NIPLAEEEHN KWHQDAVSLH LEFGIPRTAA EDIVQQCDVC XXXXXXXXXX DATA SEQUENCE XXXXXXIDHW QVDYTHYEDK IILVWVETNS GLIYAERVKG ETGQEFRVQT DATA SEQUENCE MKWYAMFAPK SLQSDNGPAF VAESTQLLMK YLGIEHTTGI PWNPQSQALV DATA SEQUENCE ERTHQTLKNT LEKLIPMFNA FESALAGTLI TLNIKRKGGL GTSPMDIFIF DATA SEQUENCE NKEQQRIQQQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.517 175.510 0.012 0.000 1.280 4 N CA 0.000 53.079 53.050 0.049 0.000 0.885 4 N CB 0.000 38.545 38.487 0.097 0.000 1.341 5 I N 0.406 120.971 120.570 -0.009 0.000 2.406 5 I HA 0.143 4.312 4.170 -0.002 0.000 0.249 5 I C -1.078 174.985 176.117 -0.089 0.000 1.122 5 I CA 0.668 61.942 61.300 -0.043 0.000 1.431 5 I CB -0.004 37.984 38.000 -0.019 0.000 1.087 5 I HN 0.068 nan 8.210 nan 0.000 0.424 6 P HA -0.146 nan 4.420 nan 0.000 0.220 6 P C 1.737 178.968 177.300 -0.115 0.000 1.148 6 P CA 0.977 64.031 63.100 -0.076 0.000 0.803 6 P CB -0.075 31.598 31.700 -0.045 0.000 0.782 7 L N -0.467 120.678 121.223 -0.129 0.000 2.201 7 L HA -0.016 4.323 4.340 -0.002 0.000 0.212 7 L C 2.134 178.725 176.870 -0.466 0.000 1.105 7 L CA 1.607 56.339 54.840 -0.180 0.000 0.775 7 L CB -1.320 40.709 42.059 -0.050 0.000 0.913 7 L HN -0.122 nan 8.230 nan 0.000 0.440 8 A N -0.804 121.651 122.820 -0.607 0.000 1.898 8 A HA -0.190 4.128 4.320 -0.002 0.000 0.216 8 A C 2.170 179.545 177.584 -0.349 0.000 1.181 8 A CA 1.627 53.189 52.037 -0.792 0.000 0.620 8 A CB -0.513 18.177 19.000 -0.518 0.000 0.819 8 A HN 0.556 nan 8.150 nan 0.000 0.442 9 E N -0.299 119.774 120.200 -0.212 0.000 2.051 9 E HA -0.200 4.149 4.350 -0.002 0.000 0.192 9 E C 2.019 178.558 176.600 -0.102 0.000 0.991 9 E CA 1.395 57.729 56.400 -0.110 0.000 0.799 9 E CB -0.167 29.480 29.700 -0.090 0.000 0.748 9 E HN 0.724 nan 8.360 nan 0.000 0.449 10 E N 0.391 120.514 120.200 -0.128 0.000 2.070 10 E HA -0.229 4.120 4.350 -0.002 0.000 0.197 10 E C 2.070 178.590 176.600 -0.134 0.000 1.004 10 E CA 1.211 57.541 56.400 -0.116 0.000 0.805 10 E CB 0.089 29.736 29.700 -0.088 0.000 0.744 10 E HN 0.136 nan 8.360 nan 0.000 0.451 11 E N -0.336 119.795 120.200 -0.116 0.000 2.106 11 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 11 E C 1.940 178.518 176.600 -0.038 0.000 0.984 11 E CA 1.083 57.483 56.400 -0.000 0.000 0.806 11 E CB -0.403 29.398 29.700 0.169 0.000 0.750 11 E HN 0.398 nan 8.360 nan 0.000 0.458 12 H N 1.215 120.196 119.070 -0.148 0.000 2.387 12 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 12 H C 1.536 176.573 175.328 -0.486 0.000 1.090 12 H CA 1.597 57.538 56.048 -0.178 0.000 1.332 12 H CB 0.134 29.833 29.762 -0.105 0.000 1.386 12 H HN -0.004 nan 8.280 nan 0.000 0.516 13 N N 0.219 118.696 118.700 -0.372 0.000 2.443 13 N HA -0.093 4.646 4.740 -0.002 0.000 0.184 13 N C 1.224 176.343 175.510 -0.651 0.000 1.037 13 N CA 0.924 53.687 53.050 -0.479 0.000 0.896 13 N CB 0.045 38.408 38.487 -0.207 0.000 0.959 13 N HN 0.530 nan 8.380 nan 0.000 0.442 14 K N -1.621 118.352 120.400 -0.711 0.000 2.214 14 K HA 0.085 4.404 4.320 -0.002 0.000 0.201 14 K C 1.069 177.127 176.600 -0.905 0.000 1.049 14 K CA 0.592 56.310 56.287 -0.947 0.000 0.978 14 K CB 0.235 31.934 32.500 -1.335 0.000 0.842 14 K HN 0.197 nan 8.250 nan 0.000 0.474 15 W N -0.259 120.897 121.300 -0.240 0.000 2.741 15 W HA 0.188 4.847 4.660 -0.003 0.000 0.317 15 W C -0.443 176.026 176.519 -0.083 0.000 1.029 15 W CA -0.552 56.753 57.345 -0.067 0.000 1.511 15 W CB 0.566 30.028 29.460 0.003 0.000 1.025 15 W HN 0.086 nan 8.180 nan 0.000 0.554 16 H N 1.253 120.202 119.070 -0.201 0.000 2.604 16 H HA -0.177 4.378 4.556 -0.002 0.000 0.321 16 H C -0.196 175.110 175.328 -0.037 0.000 1.132 16 H CA 0.904 56.613 56.048 -0.565 0.000 1.129 16 H CB -1.995 27.556 29.762 -0.351 0.000 1.526 16 H HN 0.299 nan 8.280 nan 0.000 0.415 17 Q N 1.874 121.807 119.800 0.222 0.000 2.392 17 Q HA 0.108 4.447 4.340 -0.002 0.000 0.262 17 Q C 0.960 177.166 176.000 0.343 0.000 1.003 17 Q CA -0.016 55.957 55.803 0.283 0.000 0.888 17 Q CB 0.814 29.723 28.738 0.285 0.000 1.260 17 Q HN 0.411 nan 8.270 nan 0.000 0.435 18 D N 0.623 121.165 120.400 0.236 0.000 2.363 18 D HA 0.011 4.649 4.640 -0.002 0.000 0.240 18 D C 0.318 176.717 176.300 0.164 0.000 1.236 18 D CA 0.275 54.388 54.000 0.189 0.000 0.927 18 D CB 0.733 41.614 40.800 0.133 0.000 1.150 18 D HN 0.564 nan 8.370 nan 0.000 0.458 19 A N 1.056 123.943 122.820 0.111 0.000 1.940 19 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 19 A C 2.365 180.022 177.584 0.120 0.000 1.176 19 A CA 1.569 53.656 52.037 0.084 0.000 0.631 19 A CB -0.837 18.186 19.000 0.037 0.000 0.814 19 A HN 0.458 nan 8.150 nan 0.000 0.446 20 V N -0.256 119.727 119.914 0.115 0.000 2.343 20 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 20 V C 2.751 178.952 176.094 0.179 0.000 1.051 20 V CA 2.258 64.644 62.300 0.142 0.000 1.036 20 V CB -0.952 30.930 31.823 0.098 0.000 0.654 20 V HN 0.552 nan 8.190 nan 0.000 0.451 21 S N 0.362 116.154 115.700 0.154 0.000 2.359 21 S HA -0.146 4.323 4.470 -0.002 0.000 0.224 21 S C 1.939 176.662 174.600 0.205 0.000 1.035 21 S CA 1.687 59.977 58.200 0.150 0.000 1.018 21 S CB -0.439 62.854 63.200 0.154 0.000 0.876 21 S HN 0.469 nan 8.310 nan 0.000 0.448 22 L N 0.656 122.041 121.223 0.271 0.000 2.012 22 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 22 L C 2.539 179.619 176.870 0.350 0.000 1.073 22 L CA 1.922 56.989 54.840 0.378 0.000 0.748 22 L CB -0.848 41.350 42.059 0.233 0.000 0.891 22 L HN 0.395 nan 8.230 nan 0.000 0.431 23 H N 0.273 119.435 119.070 0.154 0.000 2.353 23 H HA -0.178 4.376 4.556 -0.002 0.000 0.298 23 H C 2.034 177.414 175.328 0.085 0.000 1.103 23 H CA 1.884 57.995 56.048 0.106 0.000 1.293 23 H CB -0.045 29.756 29.762 0.065 0.000 1.372 23 H HN 0.194 nan 8.280 nan 0.000 0.501 24 L N -0.570 120.589 121.223 -0.107 0.000 2.127 24 L HA 0.026 4.365 4.340 -0.002 0.000 0.203 24 L C 2.631 179.400 176.870 -0.168 0.000 1.080 24 L CA 1.259 55.978 54.840 -0.202 0.000 0.768 24 L CB -0.272 41.734 42.059 -0.088 0.000 0.924 24 L HN 0.320 nan 8.230 nan 0.000 0.444 25 E N -0.033 120.077 120.200 -0.150 0.000 2.152 25 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 25 E C 1.202 177.428 176.600 -0.623 0.000 0.983 25 E CA 1.165 57.313 56.400 -0.420 0.000 0.818 25 E CB 0.217 29.573 29.700 -0.574 0.000 0.758 25 E HN 0.434 nan 8.360 nan 0.000 0.467 26 F N -1.006 118.933 119.950 -0.018 0.000 2.688 26 F HA 0.347 4.872 4.527 -0.002 0.000 0.310 26 F C 1.037 176.824 175.800 -0.021 0.000 1.098 26 F CA 0.135 58.132 58.000 -0.006 0.000 1.228 26 F CB 1.191 40.204 39.000 0.022 0.000 1.042 26 F HN 0.008 nan 8.300 nan 0.000 0.557 27 G N 2.800 111.623 108.800 0.038 0.000 2.395 27 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.300 27 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.300 27 G C 0.098 175.041 174.900 0.072 0.000 0.998 27 G CA 0.706 45.801 45.100 -0.008 0.000 1.046 27 G HN 0.586 nan 8.290 nan 0.000 0.513 28 I N -2.962 117.689 120.570 0.134 0.000 2.525 28 I HA 0.770 4.939 4.170 -0.002 0.000 0.301 28 I C -2.000 174.250 176.117 0.222 0.000 0.992 28 I CA -3.372 58.019 61.300 0.152 0.000 1.162 28 I CB 1.583 39.660 38.000 0.129 0.000 1.332 28 I HN -0.129 nan 8.210 nan 0.000 0.458 29 P HA 0.070 nan 4.420 nan 0.000 0.267 29 P C 0.015 177.360 177.300 0.075 0.000 1.195 29 P CA 0.018 63.184 63.100 0.111 0.000 0.773 29 P CB 0.474 32.205 31.700 0.053 0.000 0.837 30 R N 0.877 121.352 120.500 -0.041 0.000 2.075 30 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 30 R C 1.856 178.120 176.300 -0.059 0.000 1.126 30 R CA 2.038 58.053 56.100 -0.141 0.000 0.963 30 R CB -1.344 28.810 30.300 -0.244 0.000 0.858 30 R HN 0.610 nan 8.270 nan 0.000 0.435 31 T N -1.878 112.652 114.554 -0.039 0.000 3.163 31 T HA 0.166 4.514 4.350 -0.002 0.000 0.260 31 T C 1.621 176.311 174.700 -0.018 0.000 1.156 31 T CA 0.737 62.821 62.100 -0.027 0.000 1.072 31 T CB 0.281 69.136 68.868 -0.021 0.000 0.937 31 T HN 0.250 nan 8.240 nan 0.000 0.528 32 A N 0.585 123.400 122.820 -0.008 0.000 2.035 32 A HA 0.766 5.085 4.320 -0.002 0.000 0.208 32 A C 2.592 180.165 177.584 -0.018 0.000 1.206 32 A CA 0.675 52.706 52.037 -0.009 0.000 0.773 32 A CB -0.833 18.171 19.000 0.006 0.000 0.878 32 A HN 0.600 nan 8.150 nan 0.000 0.469 33 A N 0.495 123.316 122.820 0.002 0.000 1.873 33 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 33 A C 1.823 179.385 177.584 -0.036 0.000 1.186 33 A CA 1.639 53.677 52.037 0.001 0.000 0.616 33 A CB -0.539 18.499 19.000 0.063 0.000 0.823 33 A HN 0.550 nan 8.150 nan 0.000 0.442 34 E N -0.571 119.614 120.200 -0.026 0.000 2.153 34 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 34 E C 1.616 178.191 176.600 -0.042 0.000 0.988 34 E CA 1.188 57.570 56.400 -0.030 0.000 0.811 34 E CB -0.142 29.545 29.700 -0.022 0.000 0.746 34 E HN 0.780 nan 8.360 nan 0.000 0.466 35 D N 0.540 120.913 120.400 -0.044 0.000 2.149 35 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 35 D C 1.787 178.044 176.300 -0.072 0.000 0.972 35 D CA 0.774 54.746 54.000 -0.045 0.000 0.835 35 D CB 0.012 40.791 40.800 -0.035 0.000 0.966 35 D HN 0.105 nan 8.370 nan 0.000 0.476 36 I N -0.168 120.336 120.570 -0.110 0.000 2.226 36 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 36 I C 2.172 178.125 176.117 -0.272 0.000 1.100 36 I CA 0.615 61.802 61.300 -0.188 0.000 1.374 36 I CB -0.044 37.813 38.000 -0.238 0.000 1.057 36 I HN 0.048 nan 8.210 nan 0.000 0.413 37 V N 0.263 120.032 119.914 -0.242 0.000 2.302 37 V HA -0.243 3.876 4.120 -0.002 0.000 0.243 37 V C 2.803 178.876 176.094 -0.035 0.000 1.036 37 V CA 2.115 64.321 62.300 -0.156 0.000 1.020 37 V CB -1.317 30.470 31.823 -0.061 0.000 0.657 37 V HN 0.569 nan 8.190 nan 0.000 0.453 38 Q N -0.348 119.435 119.800 -0.028 0.000 2.561 38 Q HA 0.064 4.403 4.340 -0.002 0.000 0.217 38 Q C 1.591 177.589 176.000 -0.003 0.000 0.980 38 Q CA 1.606 57.406 55.803 -0.005 0.000 0.927 38 Q CB -1.088 27.646 28.738 -0.007 0.000 0.980 38 Q HN 0.908 nan 8.270 nan 0.000 0.525 39 Q N -1.498 118.295 119.800 -0.011 0.000 2.055 39 Q HA 0.469 4.808 4.340 -0.002 0.000 0.226 39 Q C 0.275 176.284 176.000 0.015 0.000 0.805 39 Q CA 0.339 56.141 55.803 -0.002 0.000 1.072 39 Q CB -0.687 28.043 28.738 -0.013 0.000 1.219 39 Q HN 0.933 nan 8.270 nan 0.000 0.451 40 C N 0.950 120.275 119.300 0.042 0.000 2.273 40 C HA 0.513 4.972 4.460 -0.002 0.000 0.328 40 C C 0.858 175.911 174.990 0.105 0.000 1.275 40 C CA -0.095 58.991 59.018 0.113 0.000 1.704 40 C CB 0.349 28.239 27.740 0.250 0.000 2.326 40 C HN 0.634 nan 8.230 nan 0.000 0.517 41 D N 2.770 123.221 120.400 0.085 0.000 2.178 41 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 41 D C 1.978 178.300 176.300 0.038 0.000 0.980 41 D CA 1.348 55.379 54.000 0.052 0.000 0.842 41 D CB 0.302 41.126 40.800 0.039 0.000 0.948 41 D HN 0.613 nan 8.370 nan 0.000 0.472 42 V N 0.124 120.061 119.914 0.038 0.000 2.871 42 V HA -0.078 4.041 4.120 -0.002 0.000 0.256 42 V C 1.578 177.635 176.094 -0.062 0.000 1.082 42 V CA 0.338 62.600 62.300 -0.062 0.000 1.105 42 V CB -0.409 31.273 31.823 -0.235 0.000 0.713 42 V HN 0.144 nan 8.190 nan 0.000 0.473 61 D N 0.898 121.337 120.400 0.066 0.000 2.621 61 D HA 0.414 5.053 4.640 -0.002 0.000 0.274 61 D C -1.336 175.123 176.300 0.265 0.000 1.215 61 D CA 0.003 54.060 54.000 0.094 0.000 0.810 61 D CB 0.436 41.296 40.800 0.100 0.000 1.248 61 D HN 0.750 nan 8.370 nan 0.000 0.517 62 H N 0.017 119.111 119.070 0.040 0.000 2.539 62 H HA 0.460 5.015 4.556 -0.002 0.000 0.332 62 H C -1.273 174.098 175.328 0.073 0.000 1.031 62 H CA -0.304 55.832 56.048 0.148 0.000 1.206 62 H CB 0.651 30.462 29.762 0.081 0.000 1.446 62 H HN 0.053 nan 8.280 nan 0.000 0.496 63 W N 3.220 124.357 121.300 -0.271 0.000 2.719 63 W HA 0.426 5.085 4.660 -0.002 0.000 0.352 63 W C -0.475 175.879 176.519 -0.276 0.000 1.085 63 W CA -0.780 56.510 57.345 -0.092 0.000 1.187 63 W CB 1.499 31.120 29.460 0.269 0.000 1.417 63 W HN 0.567 nan 8.180 nan 0.000 0.557 64 Q N 1.313 121.182 119.800 0.116 0.000 2.345 64 Q HA 0.720 5.059 4.340 -0.002 0.000 0.268 64 Q C -1.971 174.006 176.000 -0.040 0.000 1.054 64 Q CA -0.818 54.978 55.803 -0.011 0.000 0.835 64 Q CB 2.659 31.378 28.738 -0.030 0.000 1.339 64 Q HN 0.480 nan 8.270 nan 0.000 0.447 65 V N 2.948 122.676 119.914 -0.310 0.000 2.588 65 V HA 0.565 4.684 4.120 -0.002 0.000 0.304 65 V C -1.833 173.981 176.094 -0.466 0.000 1.042 65 V CA -0.221 61.728 62.300 -0.585 0.000 0.877 65 V CB 2.179 33.286 31.823 -1.193 0.000 0.996 65 V HN 1.014 nan 8.190 nan 0.000 0.425 66 D N 3.940 124.163 120.400 -0.295 0.000 2.601 66 D HA 0.499 5.138 4.640 -0.002 0.000 0.230 66 D C -1.628 174.544 176.300 -0.212 0.000 1.106 66 D CA -0.219 53.744 54.000 -0.062 0.000 0.873 66 D CB 1.784 42.691 40.800 0.178 0.000 1.515 66 D HN 0.526 nan 8.370 nan 0.000 0.468 67 Y N 0.469 120.754 120.300 -0.026 0.000 2.304 67 Y HA 0.483 5.032 4.550 -0.002 0.000 0.328 67 Y C 0.616 176.405 175.900 -0.184 0.000 1.123 67 Y CA 0.116 58.122 58.100 -0.157 0.000 1.218 67 Y CB 1.444 39.784 38.460 -0.200 0.000 1.207 67 Y HN 0.133 nan 8.280 nan 0.000 0.495 68 T N 2.380 116.850 114.554 -0.140 0.000 2.900 68 T HA 0.411 4.760 4.350 -0.002 0.000 0.295 68 T C -1.383 173.150 174.700 -0.278 0.000 1.044 68 T CA -0.972 61.047 62.100 -0.135 0.000 0.995 68 T CB 0.815 69.582 68.868 -0.169 0.000 1.072 68 T HN 0.450 nan 8.240 nan 0.000 0.473 69 H N 0.487 119.604 119.070 0.078 0.000 2.492 69 H HA 0.574 5.130 4.556 -0.002 0.000 0.345 69 H C -1.442 173.970 175.328 0.141 0.000 1.136 69 H CA -0.500 55.595 56.048 0.079 0.000 1.202 69 H CB 1.214 30.991 29.762 0.024 0.000 1.524 69 H HN 0.599 nan 8.280 nan 0.000 0.506 70 Y N 2.220 122.582 120.300 0.103 0.000 2.344 70 Y HA 0.198 4.747 4.550 -0.001 0.000 0.328 70 Y C 0.163 176.076 175.900 0.022 0.000 1.067 70 Y CA -0.360 57.788 58.100 0.081 0.000 1.247 70 Y CB 0.141 38.680 38.460 0.132 0.000 1.113 70 Y HN 0.978 nan 8.280 nan 0.000 0.465 71 E N 0.891 120.917 120.200 -0.290 0.000 3.304 71 E HA -0.381 3.968 4.350 -0.002 0.000 0.365 71 E C 0.544 177.109 176.600 -0.057 0.000 1.512 71 E CA 1.847 58.139 56.400 -0.179 0.000 1.642 71 E CB -0.640 28.959 29.700 -0.168 0.000 1.738 71 E HN 0.852 nan 8.360 nan 0.000 0.483 72 D N 1.710 122.078 120.400 -0.053 0.000 2.277 72 D HA -0.034 4.605 4.640 -0.002 0.000 0.208 72 D C 0.141 176.424 176.300 -0.029 0.000 0.962 72 D CA 1.007 54.985 54.000 -0.037 0.000 0.865 72 D CB -0.028 40.743 40.800 -0.049 0.000 0.939 72 D HN 0.120 nan 8.370 nan 0.000 0.510 73 K N 1.124 121.484 120.400 -0.067 0.000 2.205 73 K HA 0.413 4.731 4.320 -0.002 0.000 0.279 73 K C 0.336 176.930 176.600 -0.009 0.000 1.027 73 K CA -0.541 55.673 56.287 -0.120 0.000 0.932 73 K CB 2.091 34.333 32.500 -0.431 0.000 1.032 73 K HN 0.199 nan 8.250 nan 0.000 0.466 74 I N 0.802 121.364 120.570 -0.013 0.000 2.412 74 I HA 0.514 4.683 4.170 -0.002 0.000 0.296 74 I C -0.900 175.225 176.117 0.013 0.000 0.987 74 I CA -0.805 60.471 61.300 -0.041 0.000 1.180 74 I CB 0.900 38.850 38.000 -0.083 0.000 1.340 74 I HN 0.483 nan 8.210 nan 0.000 0.455 75 I N 6.552 127.113 120.570 -0.014 0.000 2.466 75 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 75 I C -0.783 175.277 176.117 -0.095 0.000 1.026 75 I CA -0.806 60.492 61.300 -0.002 0.000 1.078 75 I CB 2.044 40.058 38.000 0.023 0.000 1.249 75 I HN 0.508 nan 8.210 nan 0.000 0.429 76 L N 8.237 129.376 121.223 -0.140 0.000 2.290 76 L HA 0.514 4.853 4.340 -0.002 0.000 0.284 76 L C -0.594 176.079 176.870 -0.327 0.000 1.078 76 L CA -0.024 54.596 54.840 -0.366 0.000 0.815 76 L CB 1.186 43.045 42.059 -0.332 0.000 1.162 76 L HN 0.352 nan 8.230 nan 0.000 0.435 77 V N 5.118 124.786 119.914 -0.410 0.000 2.443 77 V HA 0.365 4.484 4.120 -0.002 0.000 0.293 77 V C -1.089 174.892 176.094 -0.189 0.000 1.021 77 V CA -0.574 61.590 62.300 -0.226 0.000 0.848 77 V CB 1.151 32.817 31.823 -0.261 0.000 0.998 77 V HN 0.734 nan 8.190 nan 0.000 0.424 78 W N 3.778 125.053 121.300 -0.042 0.000 2.433 78 W HA 0.745 5.404 4.660 -0.001 0.000 0.315 78 W C -0.500 176.213 176.519 0.324 0.000 1.087 78 W CA -0.972 56.434 57.345 0.102 0.000 1.205 78 W CB 1.350 30.798 29.460 -0.021 0.000 1.288 78 W HN 0.267 nan 8.180 nan 0.000 0.504 79 V N 3.217 123.431 119.914 0.500 0.000 2.407 79 V HA 0.183 4.302 4.120 -0.002 0.000 0.291 79 V C 0.039 176.098 176.094 -0.058 0.000 1.018 79 V CA -1.216 61.212 62.300 0.213 0.000 0.842 79 V CB 1.344 33.236 31.823 0.116 0.000 0.996 79 V HN 0.453 nan 8.190 nan 0.000 0.426 80 E N 2.781 122.602 120.200 -0.632 0.000 2.324 80 E HA 0.099 4.448 4.350 -0.002 0.000 0.271 80 E C 1.089 177.442 176.600 -0.411 0.000 1.028 80 E CA 0.231 55.998 56.400 -1.056 0.000 0.890 80 E CB 1.738 30.539 29.700 -1.500 0.000 1.004 80 E HN 0.875 nan 8.360 nan 0.000 0.431 81 T N 0.987 115.384 114.554 -0.262 0.000 3.081 81 T HA 0.056 4.405 4.350 -0.002 0.000 0.255 81 T C 0.902 175.561 174.700 -0.068 0.000 1.113 81 T CA 0.242 62.286 62.100 -0.093 0.000 1.082 81 T CB 0.130 69.014 68.868 0.028 0.000 0.939 81 T HN 0.340 nan 8.240 nan 0.000 0.506 82 N N 1.538 120.185 118.700 -0.089 0.000 2.392 82 N HA 0.034 4.773 4.740 -0.002 0.000 0.177 82 N C 1.606 177.091 175.510 -0.041 0.000 1.066 82 N CA 1.135 54.154 53.050 -0.051 0.000 0.895 82 N CB 0.286 38.746 38.487 -0.046 0.000 0.988 82 N HN 0.660 nan 8.380 nan 0.000 0.457 83 S N -1.365 114.298 115.700 -0.061 0.000 2.628 83 S HA 0.296 4.765 4.470 -0.002 0.000 0.246 83 S C 1.404 175.982 174.600 -0.036 0.000 1.062 83 S CA 0.482 58.672 58.200 -0.016 0.000 1.028 83 S CB 0.788 64.024 63.200 0.059 0.000 0.985 83 S HN 0.248 nan 8.310 nan 0.000 0.551 84 G N 1.424 110.177 108.800 -0.078 0.000 2.168 84 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 84 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 84 G C -0.033 174.829 174.900 -0.064 0.000 0.977 84 G CA 0.396 45.459 45.100 -0.062 0.000 0.659 84 G HN 0.742 nan 8.290 nan 0.000 0.533 85 L N 0.716 121.870 121.223 -0.115 0.000 2.485 85 L HA 0.588 4.927 4.340 -0.002 0.000 0.275 85 L C 0.524 177.356 176.870 -0.065 0.000 1.207 85 L CA 0.241 55.013 54.840 -0.114 0.000 0.855 85 L CB 0.434 42.367 42.059 -0.211 0.000 1.114 85 L HN 0.201 nan 8.230 nan 0.000 0.485 86 I N 5.054 125.652 120.570 0.048 0.000 2.433 86 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 86 I C -1.271 175.018 176.117 0.286 0.000 1.001 86 I CA -0.675 60.725 61.300 0.167 0.000 1.119 86 I CB 1.478 39.549 38.000 0.118 0.000 1.289 86 I HN 0.474 nan 8.210 nan 0.000 0.438 87 Y N 5.859 126.310 120.300 0.250 0.000 2.393 87 Y HA 0.849 5.398 4.550 -0.002 0.000 0.341 87 Y C -0.702 175.388 175.900 0.317 0.000 0.988 87 Y CA -1.135 57.107 58.100 0.236 0.000 1.078 87 Y CB 1.734 40.276 38.460 0.136 0.000 1.203 87 Y HN 0.672 nan 8.280 nan 0.000 0.453 88 A N 4.516 127.071 122.820 -0.443 0.000 2.594 88 A HA 0.737 5.056 4.320 -0.002 0.000 0.295 88 A C -1.691 175.650 177.584 -0.406 0.000 1.071 88 A CA -0.692 51.155 52.037 -0.317 0.000 0.685 88 A CB 1.919 20.843 19.000 -0.126 0.000 1.285 88 A HN 0.727 nan 8.150 nan 0.000 0.405 89 E N 0.321 120.388 120.200 -0.222 0.000 2.378 89 E HA 0.390 4.739 4.350 -0.002 0.000 0.283 89 E C -0.944 175.660 176.600 0.007 0.000 0.979 89 E CA -0.596 55.739 56.400 -0.108 0.000 0.795 89 E CB 1.490 31.127 29.700 -0.106 0.000 1.221 89 E HN 0.712 nan 8.360 nan 0.000 0.428 90 R N 2.258 122.808 120.500 0.083 0.000 2.543 90 R HA 0.471 4.810 4.340 -0.002 0.000 0.277 90 R C -1.117 175.244 176.300 0.101 0.000 1.074 90 R CA -0.125 56.060 56.100 0.142 0.000 1.076 90 R CB 0.811 31.260 30.300 0.248 0.000 0.993 90 R HN 0.320 nan 8.270 nan 0.000 0.459 91 V N 4.698 124.668 119.914 0.093 0.000 2.841 91 V HA 0.152 4.271 4.120 -0.002 0.000 0.310 91 V C 0.608 176.746 176.094 0.074 0.000 1.090 91 V CA -0.845 61.518 62.300 0.104 0.000 0.930 91 V CB 2.150 34.067 31.823 0.157 0.000 1.014 91 V HN 0.831 nan 8.190 nan 0.000 0.425 92 K N 2.161 122.600 120.400 0.065 0.000 2.025 92 K HA 0.102 4.421 4.320 -0.002 0.000 0.207 92 K C 0.801 177.413 176.600 0.020 0.000 1.049 92 K CA 1.425 57.734 56.287 0.036 0.000 0.933 92 K CB 0.114 32.634 32.500 0.033 0.000 0.714 92 K HN 0.839 nan 8.250 nan 0.000 0.438 93 G N -0.045 108.770 108.800 0.023 0.000 2.870 93 G HA2 0.308 4.267 3.960 -0.002 0.000 0.299 93 G HA3 0.308 4.267 3.960 -0.002 0.000 0.299 93 G C -1.027 173.828 174.900 -0.076 0.000 1.324 93 G CA -0.546 44.535 45.100 -0.032 0.000 0.808 93 G HN 0.016 nan 8.290 nan 0.000 0.535 94 E N 0.350 120.408 120.200 -0.237 0.000 2.585 94 E HA 0.155 4.504 4.350 -0.002 0.000 0.206 94 E C 0.450 176.875 176.600 -0.292 0.000 1.007 94 E CA -0.201 55.880 56.400 -0.530 0.000 1.028 94 E CB 0.654 29.784 29.700 -0.949 0.000 1.087 94 E HN 0.538 nan 8.360 nan 0.000 0.455 95 T N -2.831 111.665 114.554 -0.097 0.000 2.898 95 T HA 0.150 4.499 4.350 -0.002 0.000 0.301 95 T C 1.477 176.215 174.700 0.063 0.000 1.049 95 T CA -0.155 61.925 62.100 -0.033 0.000 1.095 95 T CB 1.704 70.573 68.868 0.001 0.000 0.976 95 T HN 0.119 nan 8.240 nan 0.000 0.539 96 G N 0.331 109.171 108.800 0.066 0.000 2.448 96 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.219 96 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.219 96 G C 1.324 176.353 174.900 0.215 0.000 1.127 96 G CA 0.921 46.129 45.100 0.180 0.000 0.766 96 G HN 0.886 nan 8.290 nan 0.000 0.552 97 Q N -0.029 119.850 119.800 0.132 0.000 2.079 97 Q HA -0.064 4.275 4.340 -0.002 0.000 0.200 97 Q C 2.311 178.385 176.000 0.124 0.000 0.974 97 Q CA 1.656 57.523 55.803 0.107 0.000 0.840 97 Q CB -0.199 28.578 28.738 0.065 0.000 0.898 97 Q HN 0.624 nan 8.270 nan 0.000 0.430 98 E N -0.656 119.632 120.200 0.147 0.000 2.072 98 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 98 E C 1.600 178.331 176.600 0.218 0.000 0.982 98 E CA 0.906 57.402 56.400 0.160 0.000 0.803 98 E CB -0.194 29.605 29.700 0.164 0.000 0.755 98 E HN 0.444 nan 8.360 nan 0.000 0.453 99 F N 1.587 121.628 119.950 0.151 0.000 2.202 99 F HA -0.130 4.397 4.527 -0.001 0.000 0.301 99 F C 2.044 177.963 175.800 0.199 0.000 1.082 99 F CA 1.402 59.514 58.000 0.187 0.000 1.313 99 F CB 0.059 39.187 39.000 0.213 0.000 1.024 99 F HN -0.100 nan 8.300 nan 0.000 0.495 100 R N -0.650 119.880 120.500 0.050 0.000 2.093 100 R HA -0.052 4.287 4.340 -0.002 0.000 0.224 100 R C 2.199 178.475 176.300 -0.039 0.000 1.101 100 R CA 1.306 57.383 56.100 -0.038 0.000 0.979 100 R CB -0.601 29.739 30.300 0.066 0.000 0.877 100 R HN 0.214 nan 8.270 nan 0.000 0.441 101 V N 1.421 121.346 119.914 0.017 0.000 2.332 101 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 101 V C 2.313 178.434 176.094 0.044 0.000 1.055 101 V CA 1.696 64.015 62.300 0.032 0.000 1.038 101 V CB -0.433 31.424 31.823 0.056 0.000 0.651 101 V HN 0.338 nan 8.190 nan 0.000 0.450 102 Q N -0.655 119.176 119.800 0.052 0.000 2.230 102 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 102 Q C 2.336 178.427 176.000 0.152 0.000 0.963 102 Q CA 1.568 57.458 55.803 0.144 0.000 0.866 102 Q CB -0.450 28.422 28.738 0.224 0.000 0.931 102 Q HN 0.615 nan 8.270 nan 0.000 0.452 103 T N 1.081 115.610 114.554 -0.041 0.000 2.904 103 T HA -0.052 4.296 4.350 -0.002 0.000 0.267 103 T C 1.828 176.644 174.700 0.192 0.000 1.059 103 T CA 0.693 62.824 62.100 0.052 0.000 1.137 103 T CB 0.035 68.807 68.868 -0.160 0.000 0.879 103 T HN 0.121 nan 8.240 nan 0.000 0.467 104 M N 1.155 120.805 119.600 0.082 0.000 2.117 104 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 104 M C 2.064 178.396 176.300 0.053 0.000 1.065 104 M CA 1.641 56.980 55.300 0.065 0.000 1.114 104 M CB -0.808 31.806 32.600 0.023 0.000 1.361 104 M HN 0.227 nan 8.290 nan 0.000 0.408 105 K N -1.515 118.916 120.400 0.052 0.000 2.103 105 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 105 K C 1.829 178.365 176.600 -0.107 0.000 1.052 105 K CA 1.315 57.599 56.287 -0.005 0.000 0.945 105 K CB -0.338 32.206 32.500 0.073 0.000 0.722 105 K HN 0.409 nan 8.250 nan 0.000 0.443 106 W N 0.869 121.973 121.300 -0.327 0.000 2.358 106 W HA -0.257 4.402 4.660 -0.002 0.000 0.303 106 W C 1.938 178.168 176.519 -0.481 0.000 1.208 106 W CA 1.221 58.200 57.345 -0.609 0.000 1.274 106 W CB -0.473 28.220 29.460 -1.277 0.000 1.138 106 W HN 0.088 nan 8.180 nan 0.000 0.515 107 Y N 1.374 121.320 120.300 -0.590 0.000 2.145 107 Y HA -0.218 4.331 4.550 -0.003 0.000 0.286 107 Y C 2.509 178.085 175.900 -0.540 0.000 1.145 107 Y CA 3.004 60.656 58.100 -0.747 0.000 1.148 107 Y CB -0.987 37.258 38.460 -0.358 0.000 0.981 107 Y HN 0.037 nan 8.280 nan 0.000 0.507 108 A N 0.035 122.722 122.820 -0.221 0.000 1.892 108 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 108 A C 2.258 179.544 177.584 -0.497 0.000 1.188 108 A CA 2.331 54.215 52.037 -0.256 0.000 0.631 108 A CB -0.909 17.987 19.000 -0.173 0.000 0.822 108 A HN 0.610 nan 8.150 nan 0.000 0.447 109 M N -2.078 117.079 119.600 -0.738 0.000 2.200 109 M HA 0.088 4.567 4.480 -0.002 0.000 0.265 109 M C 0.712 176.256 176.300 -1.259 0.000 1.066 109 M CA 1.646 56.255 55.300 -1.151 0.000 1.127 109 M CB -0.190 31.363 32.600 -1.746 0.000 1.379 109 M HN 0.319 nan 8.290 nan 0.000 0.420 110 F N -0.613 118.936 119.950 -0.667 0.000 2.746 110 F HA 0.550 5.077 4.527 0.000 0.000 0.320 110 F C 1.068 176.646 175.800 -0.370 0.000 1.097 110 F CA -0.164 57.598 58.000 -0.397 0.000 1.195 110 F CB -0.686 38.102 39.000 -0.353 0.000 1.056 110 F HN 0.051 nan 8.300 nan 0.000 0.562 111 A N 1.701 124.164 122.820 -0.594 0.000 2.364 111 A HA -0.199 4.119 4.320 -0.002 0.000 0.288 111 A C -2.220 175.074 177.584 -0.483 0.000 1.433 111 A CA -0.063 51.534 52.037 -0.733 0.000 0.757 111 A CB -1.981 16.790 19.000 -0.382 0.000 1.098 111 A HN 0.210 nan 8.150 nan 0.000 0.380 112 P HA 0.207 nan 4.420 nan 0.000 0.272 112 P C 0.645 177.945 177.300 -0.000 0.000 1.240 112 P CA -0.019 62.977 63.100 -0.174 0.000 0.791 112 P CB 1.167 32.535 31.700 -0.554 0.000 0.978 113 K N -0.348 120.169 120.400 0.195 0.000 2.306 113 K HA 0.188 4.507 4.320 -0.002 0.000 0.200 113 K C 0.975 177.743 176.600 0.279 0.000 1.083 113 K CA 1.114 57.519 56.287 0.197 0.000 0.959 113 K CB 0.029 32.627 32.500 0.164 0.000 0.994 113 K HN 0.866 nan 8.250 nan 0.000 0.492 114 S N -0.784 115.147 115.700 0.385 0.000 2.565 114 S HA 0.716 5.185 4.470 -0.002 0.000 0.269 114 S C -1.559 173.301 174.600 0.435 0.000 1.153 114 S CA -0.858 57.599 58.200 0.429 0.000 0.835 114 S CB 1.580 65.056 63.200 0.461 0.000 1.122 114 S HN 0.233 nan 8.310 nan 0.000 0.462 115 L N 1.166 122.589 121.223 0.335 0.000 2.472 115 L HA 0.672 5.011 4.340 -0.002 0.000 0.260 115 L C -1.458 175.518 176.870 0.177 0.000 0.963 115 L CA -0.242 54.681 54.840 0.138 0.000 0.829 115 L CB 2.166 44.260 42.059 0.059 0.000 1.348 115 L HN 1.023 nan 8.230 nan 0.000 0.408 116 Q N 2.347 122.166 119.800 0.032 0.000 2.375 116 Q HA 0.877 5.216 4.340 -0.002 0.000 0.271 116 Q C -1.409 174.577 176.000 -0.024 0.000 1.074 116 Q CA -0.588 55.295 55.803 0.134 0.000 0.808 116 Q CB 2.326 31.177 28.738 0.189 0.000 1.327 116 Q HN 0.727 nan 8.270 nan 0.000 0.441 117 S N 0.363 116.065 115.700 0.005 0.000 2.671 117 S HA 0.500 4.969 4.470 -0.002 0.000 0.277 117 S C -0.729 173.867 174.600 -0.006 0.000 1.165 117 S CA -0.527 57.558 58.200 -0.193 0.000 0.822 117 S CB 1.226 63.969 63.200 -0.761 0.000 1.150 117 S HN 0.827 nan 8.310 nan 0.000 0.479 118 D N 0.310 120.759 120.400 0.081 0.000 2.398 118 D HA 0.203 4.842 4.640 -0.002 0.000 0.264 118 D C 0.086 176.519 176.300 0.223 0.000 1.263 118 D CA -0.493 53.599 54.000 0.153 0.000 1.037 118 D CB -0.114 40.782 40.800 0.160 0.000 1.101 118 D HN 0.471 nan 8.370 nan 0.000 0.551 119 N N -0.968 117.821 118.700 0.148 0.000 2.327 119 N HA 0.206 4.945 4.740 -0.002 0.000 0.231 119 N C 0.315 175.862 175.510 0.063 0.000 1.130 119 N CA -0.099 53.014 53.050 0.105 0.000 0.845 119 N CB 0.368 38.886 38.487 0.051 0.000 1.073 119 N HN 0.540 nan 8.380 nan 0.000 0.496 120 G N 1.777 110.614 108.800 0.061 0.000 2.562 120 G HA2 0.021 3.980 3.960 -0.002 0.000 0.233 120 G HA3 0.021 3.980 3.960 -0.002 0.000 0.233 120 G C -1.207 173.566 174.900 -0.212 0.000 1.266 120 G CA -0.664 44.341 45.100 -0.159 0.000 0.852 120 G HN 0.048 nan 8.290 nan 0.000 0.581 121 P HA -0.243 nan 4.420 nan 0.000 0.214 121 P C 2.232 179.424 177.300 -0.180 0.000 1.169 121 P CA 2.520 65.521 63.100 -0.166 0.000 0.908 121 P CB 0.032 31.629 31.700 -0.170 0.000 0.791 122 A N -1.190 121.427 122.820 -0.338 0.000 1.908 122 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 122 A C 1.892 179.388 177.584 -0.148 0.000 1.181 122 A CA 1.744 53.616 52.037 -0.276 0.000 0.627 122 A CB -1.744 17.006 19.000 -0.416 0.000 0.818 122 A HN 0.096 nan 8.150 nan 0.000 0.445 123 F N -0.904 118.924 119.950 -0.203 0.000 2.558 123 F HA 0.064 4.589 4.527 -0.002 0.000 0.298 123 F C 1.815 177.637 175.800 0.037 0.000 1.119 123 F CA 0.399 58.333 58.000 -0.110 0.000 1.451 123 F CB -0.331 38.602 39.000 -0.111 0.000 1.091 123 F HN 0.058 nan 8.300 nan 0.000 0.563 124 V N -1.421 118.583 119.914 0.150 0.000 3.604 124 V HA 0.386 4.505 4.120 -0.002 0.000 0.277 124 V C 1.228 177.369 176.094 0.079 0.000 1.399 124 V CA 0.014 62.365 62.300 0.087 0.000 1.034 124 V CB -0.734 31.114 31.823 0.041 0.000 0.824 124 V HN 0.120 nan 8.190 nan 0.000 0.439 125 A N 0.536 123.408 122.820 0.087 0.000 2.547 125 A HA 0.021 4.340 4.320 -0.002 0.000 0.233 125 A C 1.472 179.113 177.584 0.096 0.000 1.067 125 A CA 0.540 52.623 52.037 0.077 0.000 0.763 125 A CB 0.103 19.150 19.000 0.079 0.000 1.007 125 A HN 0.487 nan 8.150 nan 0.000 0.506 126 E N 1.169 121.412 120.200 0.072 0.000 2.077 126 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 126 E C 2.004 178.658 176.600 0.089 0.000 0.989 126 E CA 1.362 57.806 56.400 0.073 0.000 0.800 126 E CB -0.044 29.688 29.700 0.053 0.000 0.746 126 E HN 0.767 nan 8.360 nan 0.000 0.452 127 S N -0.239 115.512 115.700 0.086 0.000 2.374 127 S HA -0.212 4.257 4.470 -0.002 0.000 0.227 127 S C 2.143 176.818 174.600 0.125 0.000 1.037 127 S CA 1.868 60.120 58.200 0.086 0.000 1.024 127 S CB -0.483 62.763 63.200 0.075 0.000 0.861 127 S HN 0.606 nan 8.310 nan 0.000 0.456 128 T N -0.502 114.162 114.554 0.184 0.000 2.896 128 T HA 0.014 4.363 4.350 -0.002 0.000 0.263 128 T C 1.702 176.568 174.700 0.277 0.000 1.050 128 T CA 0.904 63.167 62.100 0.272 0.000 1.140 128 T CB -0.349 68.781 68.868 0.437 0.000 0.877 128 T HN 0.335 nan 8.240 nan 0.000 0.457 129 Q N 0.344 120.280 119.800 0.226 0.000 2.124 129 Q HA 0.063 4.402 4.340 -0.002 0.000 0.202 129 Q C 2.329 178.433 176.000 0.174 0.000 0.977 129 Q CA 1.406 57.328 55.803 0.199 0.000 0.850 129 Q CB -0.340 28.476 28.738 0.129 0.000 0.901 129 Q HN 0.546 nan 8.270 nan 0.000 0.429 130 L N -0.335 120.974 121.223 0.143 0.000 2.072 130 L HA -0.157 4.182 4.340 -0.002 0.000 0.205 130 L C 2.263 179.222 176.870 0.148 0.000 1.079 130 L CA 0.351 55.267 54.840 0.126 0.000 0.752 130 L CB -0.332 41.780 42.059 0.089 0.000 0.906 130 L HN 0.277 nan 8.230 nan 0.000 0.436 131 L N -0.481 120.819 121.223 0.128 0.000 2.042 131 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 131 L C 2.546 179.528 176.870 0.188 0.000 1.076 131 L CA 1.787 56.698 54.840 0.117 0.000 0.749 131 L CB -0.384 41.715 42.059 0.068 0.000 0.893 131 L HN 0.151 nan 8.230 nan 0.000 0.432 132 M N -0.656 119.074 119.600 0.216 0.000 2.082 132 M HA -0.244 4.235 4.480 -0.002 0.000 0.258 132 M C 2.429 178.849 176.300 0.199 0.000 1.069 132 M CA 1.737 57.180 55.300 0.239 0.000 1.102 132 M CB -1.320 31.471 32.600 0.319 0.000 1.336 132 M HN 0.173 nan 8.290 nan 0.000 0.404 133 K N -0.803 119.708 120.400 0.185 0.000 2.057 133 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 133 K C 1.943 178.620 176.600 0.128 0.000 1.049 133 K CA 1.266 57.640 56.287 0.145 0.000 0.931 133 K CB -1.170 31.408 32.500 0.130 0.000 0.714 133 K HN 0.525 nan 8.250 nan 0.000 0.440 134 Y N 0.970 121.281 120.300 0.019 0.000 2.128 134 Y HA -0.128 4.421 4.550 -0.003 0.000 0.284 134 Y C 1.771 177.625 175.900 -0.078 0.000 1.154 134 Y CA 1.780 59.867 58.100 -0.022 0.000 1.149 134 Y CB -0.132 38.313 38.460 -0.025 0.000 0.976 134 Y HN 0.033 nan 8.280 nan 0.000 0.505 135 L N -0.400 120.851 121.223 0.047 0.000 2.552 135 L HA 0.135 4.474 4.340 -0.002 0.000 0.227 135 L C 1.381 178.175 176.870 -0.127 0.000 1.146 135 L CA 0.575 55.284 54.840 -0.220 0.000 0.858 135 L CB -0.817 41.020 42.059 -0.370 0.000 0.969 135 L HN 0.456 nan 8.230 nan 0.000 0.451 136 G N 1.726 110.522 108.800 -0.006 0.000 2.324 136 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.292 136 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.292 136 G C -0.247 174.730 174.900 0.129 0.000 1.079 136 G CA -0.064 45.066 45.100 0.050 0.000 1.026 136 G HN 0.302 nan 8.290 nan 0.000 0.506 137 I N -0.342 120.336 120.570 0.179 0.000 2.433 137 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 137 I C 0.424 176.692 176.117 0.252 0.000 1.001 137 I CA -0.842 60.610 61.300 0.254 0.000 1.119 137 I CB 1.998 40.202 38.000 0.341 0.000 1.289 137 I HN 0.284 nan 8.210 nan 0.000 0.438 138 E N 6.382 126.734 120.200 0.253 0.000 2.105 138 E HA 0.097 4.446 4.350 -0.002 0.000 0.285 138 E C -0.837 175.959 176.600 0.327 0.000 1.055 138 E CA -0.293 56.256 56.400 0.247 0.000 0.843 138 E CB 0.521 30.342 29.700 0.202 0.000 1.067 138 E HN 0.587 nan 8.360 nan 0.000 0.398 139 H N 4.001 123.183 119.070 0.187 0.000 2.623 139 H HA 0.231 4.786 4.556 -0.002 0.000 0.299 139 H C -0.949 174.462 175.328 0.139 0.000 1.052 139 H CA -0.885 55.269 56.048 0.176 0.000 1.231 139 H CB 0.871 30.739 29.762 0.177 0.000 1.389 139 H HN 0.375 nan 8.280 nan 0.000 0.469 140 T N 4.619 119.374 114.554 0.335 0.000 2.780 140 T HA 0.135 4.484 4.350 -0.002 0.000 0.294 140 T C 0.103 174.824 174.700 0.033 0.000 0.949 140 T CA -0.510 61.678 62.100 0.146 0.000 1.074 140 T CB 0.853 69.834 68.868 0.188 0.000 0.910 140 T HN 0.654 nan 8.240 nan 0.000 0.501 141 T N 0.090 114.580 114.554 -0.107 0.000 2.824 141 T HA 0.704 5.053 4.350 -0.002 0.000 0.280 141 T C 0.390 175.093 174.700 0.005 0.000 0.995 141 T CA -0.653 61.390 62.100 -0.094 0.000 1.009 141 T CB 1.424 70.196 68.868 -0.160 0.000 0.955 141 T HN 1.070 nan 8.240 nan 0.000 0.452 142 G N 2.302 111.126 108.800 0.040 0.000 3.439 142 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.684 142 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.684 142 G C -0.474 174.468 174.900 0.071 0.000 1.005 142 G CA -1.071 44.063 45.100 0.057 0.000 0.837 142 G HN 0.997 nan 8.290 nan 0.000 0.470 143 I N 4.618 125.232 120.570 0.073 0.000 2.581 143 I HA 0.175 4.344 4.170 -0.002 0.000 0.285 143 I C -1.085 175.091 176.117 0.098 0.000 1.129 143 I CA -1.298 60.048 61.300 0.076 0.000 1.397 143 I CB 0.680 38.712 38.000 0.053 0.000 1.399 143 I HN 0.326 nan 8.210 nan 0.000 0.537 144 P HA -0.089 nan 4.420 nan 0.000 0.269 144 P C -1.011 176.384 177.300 0.159 0.000 1.215 144 P CA -0.368 62.814 63.100 0.136 0.000 0.780 144 P CB 0.346 32.116 31.700 0.116 0.000 0.898 145 W N 3.257 124.570 121.300 0.022 0.000 2.419 145 W HA 0.308 4.967 4.660 -0.002 0.000 0.312 145 W C -0.208 176.319 176.519 0.014 0.000 1.323 145 W CA 0.338 57.693 57.345 0.016 0.000 1.293 145 W CB 0.064 29.532 29.460 0.012 0.000 1.324 145 W HN 0.196 nan 8.180 nan 0.000 0.512 146 N N 7.820 126.199 118.700 -0.535 0.000 3.151 146 N HA 0.119 4.858 4.740 -0.002 0.000 0.219 146 N C -2.337 172.838 175.510 -0.557 0.000 1.434 146 N CA -1.087 51.681 53.050 -0.469 0.000 0.767 146 N CB 1.418 39.806 38.487 -0.165 0.000 1.564 146 N HN 0.066 nan 8.380 nan 0.000 0.612 147 P HA -0.103 nan 4.420 nan 0.000 0.216 147 P C 1.192 178.320 177.300 -0.285 0.000 1.150 147 P CA 1.311 64.089 63.100 -0.537 0.000 0.837 147 P CB 0.614 32.005 31.700 -0.515 0.000 0.786 148 Q N -1.131 118.530 119.800 -0.231 0.000 2.049 148 Q HA -0.109 4.230 4.340 -0.002 0.000 0.198 148 Q C 2.412 178.341 176.000 -0.118 0.000 0.971 148 Q CA 1.599 57.319 55.803 -0.139 0.000 0.833 148 Q CB -0.630 28.046 28.738 -0.104 0.000 0.896 148 Q HN 0.136 nan 8.270 nan 0.000 0.434 149 S N 0.205 115.832 115.700 -0.122 0.000 2.368 149 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 149 S C 1.818 176.357 174.600 -0.102 0.000 1.030 149 S CA 1.496 59.645 58.200 -0.085 0.000 0.999 149 S CB -0.012 63.155 63.200 -0.055 0.000 0.844 149 S HN 0.338 nan 8.310 nan 0.000 0.459 150 Q N 0.231 119.945 119.800 -0.143 0.000 2.123 150 Q HA 0.086 4.425 4.340 -0.002 0.000 0.199 150 Q C 2.521 178.447 176.000 -0.124 0.000 0.966 150 Q CA 1.309 57.029 55.803 -0.138 0.000 0.845 150 Q CB -0.352 28.286 28.738 -0.166 0.000 0.907 150 Q HN 0.672 nan 8.270 nan 0.000 0.439 151 A N 0.903 123.652 122.820 -0.118 0.000 1.898 151 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 151 A C 2.046 179.585 177.584 -0.075 0.000 1.181 151 A CA 1.071 53.057 52.037 -0.086 0.000 0.620 151 A CB -0.608 18.347 19.000 -0.076 0.000 0.819 151 A HN 0.355 nan 8.150 nan 0.000 0.442 152 L N 0.119 121.296 121.223 -0.076 0.000 1.989 152 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 152 L C 2.357 179.182 176.870 -0.075 0.000 1.071 152 L CA 2.216 57.020 54.840 -0.061 0.000 0.749 152 L CB -0.637 41.388 42.059 -0.056 0.000 0.890 152 L HN 0.152 nan 8.230 nan 0.000 0.431 153 V N -0.350 119.490 119.914 -0.124 0.000 2.427 153 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 153 V C 2.583 178.473 176.094 -0.340 0.000 1.051 153 V CA 1.922 64.085 62.300 -0.229 0.000 1.048 153 V CB -0.671 30.986 31.823 -0.277 0.000 0.666 153 V HN 0.585 nan 8.190 nan 0.000 0.456 154 E N 0.426 120.496 120.200 -0.216 0.000 2.047 154 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 154 E C 2.505 179.087 176.600 -0.029 0.000 0.987 154 E CA 1.671 57.990 56.400 -0.135 0.000 0.799 154 E CB -0.072 29.580 29.700 -0.080 0.000 0.752 154 E HN 0.569 nan 8.360 nan 0.000 0.449 155 R N 0.127 120.616 120.500 -0.020 0.000 2.148 155 R HA -0.041 4.298 4.340 -0.002 0.000 0.223 155 R C 2.203 178.534 176.300 0.052 0.000 1.088 155 R CA 1.673 57.785 56.100 0.019 0.000 0.985 155 R CB -1.477 28.827 30.300 0.008 0.000 0.880 155 R HN 0.178 nan 8.270 nan 0.000 0.451 156 T N 0.011 114.597 114.554 0.055 0.000 2.770 156 T HA -0.085 4.264 4.350 -0.002 0.000 0.263 156 T C 1.761 176.587 174.700 0.210 0.000 1.039 156 T CA 1.340 63.507 62.100 0.112 0.000 1.142 156 T CB -0.376 68.561 68.868 0.116 0.000 0.868 156 T HN 0.646 nan 8.240 nan 0.000 0.435 157 H N 1.271 120.359 119.070 0.030 0.000 2.353 157 H HA -0.045 4.510 4.556 -0.002 0.000 0.298 157 H C 2.446 177.809 175.328 0.058 0.000 1.103 157 H CA 1.297 57.371 56.048 0.042 0.000 1.293 157 H CB -0.364 29.423 29.762 0.042 0.000 1.372 157 H HN 0.282 nan 8.280 nan 0.000 0.501 158 Q N -0.017 119.894 119.800 0.185 0.000 2.079 158 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 158 Q C 1.781 177.845 176.000 0.108 0.000 0.974 158 Q CA 1.772 57.651 55.803 0.128 0.000 0.840 158 Q CB 0.069 28.864 28.738 0.095 0.000 0.898 158 Q HN 0.464 nan 8.270 nan 0.000 0.430 159 T N 1.793 116.405 114.554 0.097 0.000 2.904 159 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 159 T C 1.817 176.561 174.700 0.073 0.000 1.059 159 T CA 0.812 62.960 62.100 0.080 0.000 1.137 159 T CB -0.161 68.750 68.868 0.072 0.000 0.879 159 T HN 0.176 nan 8.240 nan 0.000 0.467 160 L N 1.272 122.539 121.223 0.073 0.000 1.994 160 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 160 L C 2.294 179.183 176.870 0.032 0.000 1.071 160 L CA 1.890 56.750 54.840 0.034 0.000 0.745 160 L CB -0.415 41.651 42.059 0.012 0.000 0.892 160 L HN 0.013 nan 8.230 nan 0.000 0.431 161 K N -0.390 120.064 120.400 0.089 0.000 2.032 161 K HA -0.234 4.085 4.320 -0.002 0.000 0.209 161 K C 2.166 178.873 176.600 0.178 0.000 1.048 161 K CA 1.819 58.215 56.287 0.182 0.000 0.927 161 K CB -0.398 32.237 32.500 0.226 0.000 0.712 161 K HN 0.536 nan 8.250 nan 0.000 0.441 162 N N -0.192 118.584 118.700 0.126 0.000 2.216 162 N HA -0.117 4.621 4.740 -0.002 0.000 0.183 162 N C 1.237 176.794 175.510 0.079 0.000 1.017 162 N CA 1.538 54.654 53.050 0.109 0.000 0.861 162 N CB 0.080 38.619 38.487 0.088 0.000 0.986 162 N HN 0.076 nan 8.380 nan 0.000 0.428 163 T N 1.667 116.256 114.554 0.058 0.000 2.857 163 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 163 T C 1.855 176.562 174.700 0.010 0.000 1.048 163 T CA 0.371 62.495 62.100 0.041 0.000 1.139 163 T CB -0.212 68.687 68.868 0.052 0.000 0.874 163 T HN 0.107 nan 8.240 nan 0.000 0.455 164 L N 1.816 123.015 121.223 -0.040 0.000 2.083 164 L HA -0.012 4.327 4.340 -0.002 0.000 0.209 164 L C 2.359 179.181 176.870 -0.080 0.000 1.083 164 L CA 1.820 56.567 54.840 -0.155 0.000 0.752 164 L CB -0.797 41.046 42.059 -0.360 0.000 0.899 164 L HN 0.302 nan 8.230 nan 0.000 0.433 165 E N -0.582 119.649 120.200 0.051 0.000 2.110 165 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 165 E C 2.027 178.676 176.600 0.081 0.000 0.988 165 E CA 1.178 57.680 56.400 0.170 0.000 0.804 165 E CB 0.018 29.860 29.700 0.237 0.000 0.745 165 E HN 0.565 nan 8.360 nan 0.000 0.458 166 K N 0.193 120.605 120.400 0.020 0.000 2.057 166 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 166 K C 2.217 178.802 176.600 -0.025 0.000 1.049 166 K CA 1.265 57.513 56.287 -0.065 0.000 0.931 166 K CB -0.074 32.320 32.500 -0.177 0.000 0.714 166 K HN 0.234 nan 8.250 nan 0.000 0.440 167 L N 0.741 121.996 121.223 0.053 0.000 2.341 167 L HA -0.005 4.334 4.340 -0.002 0.000 0.214 167 L C 2.272 179.286 176.870 0.240 0.000 1.115 167 L CA 0.343 55.291 54.840 0.181 0.000 0.820 167 L CB -0.379 41.831 42.059 0.251 0.000 0.944 167 L HN 0.144 nan 8.230 nan 0.000 0.452 168 I N 1.111 121.766 120.570 0.141 0.000 2.151 168 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 168 I C -0.093 176.125 176.117 0.169 0.000 1.080 168 I CA 1.657 63.060 61.300 0.171 0.000 1.339 168 I CB -1.573 36.536 38.000 0.182 0.000 1.039 168 I HN 0.247 nan 8.210 nan 0.000 0.409 169 P HA -0.172 nan 4.420 nan 0.000 0.219 169 P C 1.626 178.939 177.300 0.022 0.000 1.146 169 P CA 1.704 64.843 63.100 0.065 0.000 0.808 169 P CB -0.103 31.618 31.700 0.036 0.000 0.779 170 M N -2.866 116.734 119.600 -0.000 0.000 2.541 170 M HA 0.090 4.568 4.480 -0.002 0.000 0.252 170 M C 0.164 176.204 176.300 -0.433 0.000 1.125 170 M CA 0.765 55.930 55.300 -0.225 0.000 1.091 170 M CB -0.011 32.387 32.600 -0.336 0.000 1.420 170 M HN -0.204 nan 8.290 nan 0.000 0.486 171 F N -1.304 118.650 119.950 0.006 0.000 2.593 171 F HA 0.313 4.838 4.527 -0.002 0.000 0.320 171 F C 1.024 176.841 175.800 0.028 0.000 1.060 171 F CA -0.961 57.045 58.000 0.011 0.000 0.940 171 F CB 0.752 39.754 39.000 0.003 0.000 1.268 171 F HN -0.159 nan 8.300 nan 0.000 0.475 172 N N 0.560 119.411 118.700 0.252 0.000 2.220 172 N HA 0.076 4.815 4.740 -0.002 0.000 0.182 172 N C 0.127 175.737 175.510 0.168 0.000 1.023 172 N CA 0.534 53.682 53.050 0.163 0.000 0.856 172 N CB 0.219 38.775 38.487 0.114 0.000 0.997 172 N HN 0.592 nan 8.380 nan 0.000 0.429 173 A N 0.161 123.082 122.820 0.168 0.000 2.303 173 A HA 0.300 4.619 4.320 -0.002 0.000 0.317 173 A C 0.458 178.124 177.584 0.138 0.000 1.149 173 A CA -0.593 51.529 52.037 0.141 0.000 0.822 173 A CB 0.381 19.441 19.000 0.100 0.000 1.131 173 A HN 0.358 nan 8.150 nan 0.000 0.493 174 F N 1.266 121.230 119.950 0.023 0.000 2.134 174 F HA -0.153 4.373 4.527 -0.002 0.000 0.299 174 F C 1.839 177.602 175.800 -0.062 0.000 1.097 174 F CA 2.532 60.526 58.000 -0.010 0.000 1.264 174 F CB -0.061 38.942 39.000 0.005 0.000 1.001 174 F HN 0.753 nan 8.300 nan 0.000 0.479 175 E N 0.206 120.403 120.200 -0.005 0.000 2.070 175 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 175 E C 2.408 178.863 176.600 -0.241 0.000 1.004 175 E CA 1.754 58.089 56.400 -0.107 0.000 0.805 175 E CB -0.864 28.843 29.700 0.012 0.000 0.744 175 E HN 0.306 nan 8.360 nan 0.000 0.451 176 S N 0.304 115.870 115.700 -0.223 0.000 2.370 176 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 176 S C 2.043 176.142 174.600 -0.835 0.000 1.033 176 S CA 1.133 59.089 58.200 -0.407 0.000 1.011 176 S CB -0.413 62.645 63.200 -0.238 0.000 0.852 176 S HN 0.441 nan 8.310 nan 0.000 0.457 177 A N 1.220 123.608 122.820 -0.719 0.000 1.898 177 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 177 A C 2.093 179.331 177.584 -0.577 0.000 1.181 177 A CA 1.161 52.780 52.037 -0.697 0.000 0.620 177 A CB -0.678 18.130 19.000 -0.321 0.000 0.819 177 A HN 0.399 nan 8.150 nan 0.000 0.442 178 L N -0.027 120.795 121.223 -0.670 0.000 2.046 178 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 178 L C 2.692 179.371 176.870 -0.319 0.000 1.077 178 L CA 2.141 56.660 54.840 -0.534 0.000 0.747 178 L CB -1.050 40.649 42.059 -0.600 0.000 0.896 178 L HN 0.370 nan 8.230 nan 0.000 0.432 179 A N -0.485 122.152 122.820 -0.306 0.000 1.865 179 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 179 A C 2.395 179.877 177.584 -0.169 0.000 1.191 179 A CA 1.886 53.806 52.037 -0.194 0.000 0.623 179 A CB -1.688 17.205 19.000 -0.178 0.000 0.826 179 A HN 0.526 nan 8.150 nan 0.000 0.444 180 G N -1.278 107.367 108.800 -0.258 0.000 2.469 180 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 180 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 180 G C 1.563 176.490 174.900 0.046 0.000 1.136 180 G CA 1.775 46.864 45.100 -0.018 0.000 0.759 180 G HN 0.457 nan 8.290 nan 0.000 0.562 181 T N 1.358 115.877 114.554 -0.057 0.000 2.746 181 T HA -0.041 4.308 4.350 -0.002 0.000 0.267 181 T C 2.433 177.120 174.700 -0.021 0.000 1.039 181 T CA 1.064 63.151 62.100 -0.022 0.000 1.142 181 T CB -0.207 68.606 68.868 -0.092 0.000 0.866 181 T HN 0.206 nan 8.240 nan 0.000 0.444 182 L N 0.220 121.414 121.223 -0.048 0.000 2.083 182 L HA -0.024 4.315 4.340 -0.002 0.000 0.209 182 L C 2.427 179.259 176.870 -0.064 0.000 1.083 182 L CA 1.060 55.885 54.840 -0.025 0.000 0.752 182 L CB -0.699 41.367 42.059 0.013 0.000 0.899 182 L HN 0.254 nan 8.230 nan 0.000 0.433 183 I N -0.307 120.188 120.570 -0.124 0.000 2.127 183 I HA -0.294 3.875 4.170 -0.002 0.000 0.241 183 I C 2.584 178.539 176.117 -0.270 0.000 1.075 183 I CA 1.702 62.836 61.300 -0.277 0.000 1.334 183 I CB -0.592 37.091 38.000 -0.528 0.000 1.040 183 I HN 0.256 nan 8.210 nan 0.000 0.405 184 T N 1.357 115.828 114.554 -0.139 0.000 2.635 184 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 184 T C 1.886 176.580 174.700 -0.011 0.000 1.040 184 T CA 1.473 63.564 62.100 -0.014 0.000 1.156 184 T CB -0.347 68.606 68.868 0.141 0.000 0.863 184 T HN 0.253 nan 8.240 nan 0.000 0.430 185 L N 0.435 121.656 121.223 -0.003 0.000 2.209 185 L HA 0.068 4.407 4.340 -0.002 0.000 0.207 185 L C 2.309 179.177 176.870 -0.003 0.000 1.094 185 L CA 0.783 55.631 54.840 0.014 0.000 0.790 185 L CB -0.362 41.712 42.059 0.025 0.000 0.932 185 L HN 0.185 nan 8.230 nan 0.000 0.447 186 N N -0.456 118.229 118.700 -0.026 0.000 2.415 186 N HA 0.131 4.870 4.740 -0.002 0.000 0.174 186 N C 1.695 177.178 175.510 -0.044 0.000 1.048 186 N CA 0.877 53.911 53.050 -0.026 0.000 0.895 186 N CB 0.834 39.308 38.487 -0.021 0.000 1.036 186 N HN 0.286 nan 8.380 nan 0.000 0.449 187 I N -0.233 120.287 120.570 -0.083 0.000 3.673 187 I HA 0.068 4.236 4.170 -0.002 0.000 0.281 187 I C 1.450 177.498 176.117 -0.114 0.000 1.182 187 I CA 0.162 61.396 61.300 -0.109 0.000 1.391 187 I CB 0.356 38.253 38.000 -0.172 0.000 1.383 187 I HN -0.200 nan 8.210 nan 0.000 0.456 188 K N 1.283 121.602 120.400 -0.135 0.000 2.186 188 K HA 0.059 4.378 4.320 -0.002 0.000 0.202 188 K C 1.075 177.673 176.600 -0.003 0.000 1.052 188 K CA 0.292 56.527 56.287 -0.086 0.000 0.965 188 K CB -0.312 32.128 32.500 -0.100 0.000 0.746 188 K HN 0.154 nan 8.250 nan 0.000 0.457 189 R N 2.237 122.740 120.500 0.006 0.000 2.489 189 R HA -0.010 4.329 4.340 -0.002 0.000 0.287 189 R C -0.647 175.663 176.300 0.016 0.000 1.053 189 R CA 0.454 56.576 56.100 0.036 0.000 1.036 189 R CB 0.381 30.702 30.300 0.035 0.000 0.966 189 R HN -0.260 nan 8.270 nan 0.000 0.432 190 K N 3.363 123.780 120.400 0.028 0.000 2.463 190 K HA 0.322 4.641 4.320 -0.002 0.000 0.255 190 K C -0.247 176.365 176.600 0.021 0.000 0.942 190 K CA -0.591 55.700 56.287 0.007 0.000 0.814 190 K CB 2.147 34.641 32.500 -0.010 0.000 1.122 190 K HN 0.881 nan 8.250 nan 0.000 0.425 191 G N 0.607 109.412 108.800 0.008 0.000 2.695 191 G HA2 0.483 4.442 3.960 -0.002 0.000 0.213 191 G HA3 0.483 4.442 3.960 -0.002 0.000 0.213 191 G C 0.744 175.645 174.900 0.003 0.000 1.406 191 G CA 0.097 45.204 45.100 0.012 0.000 1.049 191 G HN 0.587 nan 8.290 nan 0.000 0.573 192 G N -0.273 108.526 108.800 -0.002 0.000 2.678 192 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.362 192 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.362 192 G C 1.321 176.213 174.900 -0.014 0.000 1.169 192 G CA 1.355 46.447 45.100 -0.014 0.000 0.933 192 G HN 0.823 nan 8.290 nan 0.000 0.587 193 L N 1.658 122.859 121.223 -0.036 0.000 2.477 193 L HA 0.428 4.767 4.340 -0.002 0.000 0.220 193 L C 1.583 178.423 176.870 -0.050 0.000 1.106 193 L CA 0.477 55.292 54.840 -0.042 0.000 0.851 193 L CB -0.108 41.914 42.059 -0.061 0.000 0.994 193 L HN 0.624 nan 8.230 nan 0.000 0.462 194 G N -0.273 108.492 108.800 -0.058 0.000 2.542 194 G HA2 0.547 4.506 3.960 -0.002 0.000 0.311 194 G HA3 0.547 4.506 3.960 -0.002 0.000 0.311 194 G C -0.852 174.015 174.900 -0.057 0.000 1.298 194 G CA -0.192 44.880 45.100 -0.046 0.000 0.973 194 G HN -0.061 nan 8.290 nan 0.000 0.487 195 T N -1.494 113.029 114.554 -0.051 0.000 2.863 195 T HA 0.714 5.063 4.350 -0.002 0.000 0.285 195 T C 0.483 175.164 174.700 -0.031 0.000 1.009 195 T CA -0.410 61.658 62.100 -0.052 0.000 0.989 195 T CB 1.563 70.387 68.868 -0.073 0.000 1.004 195 T HN 1.017 nan 8.240 nan 0.000 0.455 196 S N 2.082 117.767 115.700 -0.025 0.000 2.632 196 S HA 0.434 4.903 4.470 -0.002 0.000 0.267 196 S C -1.781 172.821 174.600 0.003 0.000 1.276 196 S CA -1.241 56.951 58.200 -0.013 0.000 0.998 196 S CB 0.656 63.843 63.200 -0.022 0.000 0.953 196 S HN 0.468 nan 8.310 nan 0.000 0.547 197 P HA -0.179 nan 4.420 nan 0.000 0.214 197 P C 1.763 179.098 177.300 0.058 0.000 1.163 197 P CA 1.367 64.479 63.100 0.020 0.000 0.889 197 P CB -0.089 31.612 31.700 0.002 0.000 0.790 198 M N -0.577 119.047 119.600 0.041 0.000 2.106 198 M HA -0.236 4.243 4.480 -0.002 0.000 0.259 198 M C 1.364 177.743 176.300 0.132 0.000 1.068 198 M CA 1.993 57.341 55.300 0.080 0.000 1.100 198 M CB -0.625 31.991 32.600 0.028 0.000 1.351 198 M HN -0.174 nan 8.290 nan 0.000 0.404 199 D N 0.406 120.851 120.400 0.075 0.000 2.133 199 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 199 D C 1.843 178.218 176.300 0.126 0.000 0.997 199 D CA 1.733 55.779 54.000 0.077 0.000 0.840 199 D CB -0.414 40.395 40.800 0.016 0.000 0.947 199 D HN 0.494 nan 8.370 nan 0.000 0.452 200 I N -0.279 120.358 120.570 0.113 0.000 2.277 200 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 200 I C 2.255 178.481 176.117 0.183 0.000 1.094 200 I CA 0.365 61.744 61.300 0.131 0.000 1.393 200 I CB -0.266 37.773 38.000 0.064 0.000 1.078 200 I HN -0.117 nan 8.210 nan 0.000 0.417 201 F N 1.953 121.921 119.950 0.029 0.000 2.115 201 F HA -0.301 4.224 4.527 -0.002 0.000 0.300 201 F C 2.335 178.163 175.800 0.047 0.000 1.092 201 F CA 1.777 59.786 58.000 0.015 0.000 1.245 201 F CB -0.036 38.967 39.000 0.006 0.000 0.995 201 F HN -0.085 nan 8.300 nan 0.000 0.481 202 I N -0.520 120.207 120.570 0.263 0.000 2.233 202 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 202 I C 2.404 178.551 176.117 0.050 0.000 1.093 202 I CA 1.319 62.710 61.300 0.151 0.000 1.380 202 I CB -1.620 36.485 38.000 0.175 0.000 1.067 202 I HN 0.223 nan 8.210 nan 0.000 0.413 203 F N 2.939 122.871 119.950 -0.030 0.000 2.091 203 F HA -0.282 4.244 4.527 -0.002 0.000 0.299 203 F C 2.310 178.056 175.800 -0.089 0.000 1.103 203 F CA 1.843 59.813 58.000 -0.050 0.000 1.228 203 F CB -0.424 38.554 39.000 -0.036 0.000 0.984 203 F HN 0.117 nan 8.300 nan 0.000 0.477 204 N N 0.763 119.403 118.700 -0.100 0.000 2.084 204 N HA -0.164 4.574 4.740 -0.002 0.000 0.190 204 N C 1.856 177.166 175.510 -0.333 0.000 1.030 204 N CA 1.318 54.219 53.050 -0.248 0.000 0.849 204 N CB -0.465 37.926 38.487 -0.161 0.000 1.012 204 N HN 0.230 nan 8.380 nan 0.000 0.423 205 K N 1.034 121.218 120.400 -0.361 0.000 2.020 205 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 205 K C 1.955 178.408 176.600 -0.244 0.000 1.050 205 K CA 1.186 57.284 56.287 -0.315 0.000 0.929 205 K CB -0.451 31.857 32.500 -0.320 0.000 0.714 205 K HN 0.276 nan 8.250 nan 0.000 0.443 206 E N 1.015 121.069 120.200 -0.243 0.000 2.110 206 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 206 E C 1.895 178.326 176.600 -0.282 0.000 0.988 206 E CA 1.291 57.560 56.400 -0.220 0.000 0.804 206 E CB 0.040 29.637 29.700 -0.172 0.000 0.745 206 E HN 0.134 nan 8.360 nan 0.000 0.458 207 Q N 0.245 119.782 119.800 -0.438 0.000 2.119 207 Q HA -0.150 4.188 4.340 -0.002 0.000 0.201 207 Q C 2.044 177.895 176.000 -0.248 0.000 0.972 207 Q CA 1.469 57.028 55.803 -0.407 0.000 0.847 207 Q CB -0.398 27.983 28.738 -0.595 0.000 0.903 207 Q HN 0.536 nan 8.270 nan 0.000 0.433 208 Q N 0.536 120.198 119.800 -0.229 0.000 2.084 208 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 208 Q C 2.145 178.069 176.000 -0.127 0.000 0.978 208 Q CA 1.110 56.818 55.803 -0.159 0.000 0.844 208 Q CB 0.040 28.686 28.738 -0.153 0.000 0.898 208 Q HN 0.217 nan 8.270 nan 0.000 0.426 209 R N 0.245 120.666 120.500 -0.132 0.000 2.092 209 R HA -0.057 4.282 4.340 -0.002 0.000 0.231 209 R C 2.066 178.312 176.300 -0.089 0.000 1.119 209 R CA 0.955 56.994 56.100 -0.101 0.000 0.970 209 R CB -0.177 30.065 30.300 -0.097 0.000 0.864 209 R HN 0.341 nan 8.270 nan 0.000 0.440 210 I N 0.633 121.141 120.570 -0.104 0.000 3.083 210 I HA -0.209 3.960 4.170 -0.002 0.000 0.273 210 I C 1.621 177.695 176.117 -0.073 0.000 1.297 210 I CA 1.111 62.359 61.300 -0.086 0.000 1.452 210 I CB 0.016 37.957 38.000 -0.099 0.000 1.078 210 I HN 0.356 nan 8.210 nan 0.000 0.484 211 Q N -0.632 119.122 119.800 -0.076 0.000 2.402 211 Q HA -0.029 4.310 4.340 -0.002 0.000 0.231 211 Q C 1.914 177.885 176.000 -0.049 0.000 0.888 211 Q CA 0.176 55.943 55.803 -0.061 0.000 0.938 211 Q CB 0.390 29.088 28.738 -0.067 0.000 1.086 211 Q HN 0.383 nan 8.270 nan 0.000 0.543 212 Q N 0.395 120.164 119.800 -0.051 0.000 2.364 212 Q HA -0.092 4.247 4.340 -0.002 0.000 0.207 212 Q C 1.117 177.095 176.000 -0.036 0.000 0.970 212 Q CA 1.221 57.000 55.803 -0.041 0.000 0.888 212 Q CB 0.101 28.815 28.738 -0.041 0.000 0.951 212 Q HN 0.335 nan 8.270 nan 0.000 0.469 213 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 213 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 213 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 213 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 213 Q HN 0.000 nan 8.270 nan 0.000 0.481