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 3nzc_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 N N 0.303 118.935 118.700 -0.113 0.000 2.460 2 N HA -0.106 4.541 4.740 -0.156 0.000 0.314 2 N C -0.912 174.732 175.510 0.224 0.000 1.626 2 N CA 0.827 53.944 53.050 0.112 0.000 3.220 2 N CB 0.069 38.648 38.487 0.154 0.000 1.570 2 N HN 0.883 nan 8.380 nan 0.000 1.135 3 Q N 2.138 121.979 119.800 0.069 0.000 2.647 3 Q HA 0.330 4.576 4.340 -0.156 0.000 0.400 3 Q C 0.796 176.811 176.000 0.025 0.000 0.959 3 Q CA -0.390 55.481 55.803 0.114 0.000 1.079 3 Q CB 0.733 29.545 28.738 0.124 0.000 1.351 3 Q HN 0.226 nan 8.270 nan 0.000 0.411 4 Q N 0.234 119.993 119.800 -0.068 0.000 2.245 4 Q HA 0.113 4.360 4.340 -0.156 0.000 0.201 4 Q C -0.183 175.825 176.000 0.013 0.000 0.955 4 Q CA 0.926 56.685 55.803 -0.073 0.000 0.870 4 Q CB 0.213 28.846 28.738 -0.175 0.000 0.945 4 Q HN 0.379 nan 8.270 nan 0.000 0.461 5 K N 1.187 121.628 120.400 0.068 0.000 2.375 5 K HA 0.396 4.623 4.320 -0.156 0.000 0.249 5 K C -0.591 176.061 176.600 0.087 0.000 0.942 5 K CA -0.414 55.923 56.287 0.083 0.000 0.806 5 K CB 2.115 34.688 32.500 0.121 0.000 1.227 5 K HN 0.130 nan 8.250 nan 0.000 0.430 6 S N 1.904 117.642 115.700 0.065 0.000 2.645 6 S HA 0.479 4.855 4.470 -0.156 0.000 0.266 6 S C 0.105 174.715 174.600 0.018 0.000 1.258 6 S CA -0.854 57.378 58.200 0.054 0.000 0.990 6 S CB 0.449 63.678 63.200 0.048 0.000 0.967 6 S HN 0.412 nan 8.310 nan 0.000 0.556 7 L N 0.648 121.870 121.223 -0.001 0.000 2.334 7 L HA 0.592 4.838 4.340 -0.156 0.000 0.272 7 L C -0.134 176.716 176.870 -0.034 0.000 1.020 7 L CA -0.705 54.109 54.840 -0.043 0.000 0.812 7 L CB 1.858 43.877 42.059 -0.066 0.000 1.264 7 L HN 0.661 nan 8.230 nan 0.000 0.439 8 T N 2.626 117.129 114.554 -0.084 0.000 2.848 8 T HA 0.472 4.728 4.350 -0.156 0.000 0.285 8 T C -0.698 174.057 174.700 0.092 0.000 0.995 8 T CA -0.404 61.655 62.100 -0.069 0.000 0.970 8 T CB 1.819 70.553 68.868 -0.224 0.000 0.976 8 T HN 0.389 nan 8.240 nan 0.000 0.441 9 L N 4.780 126.074 121.223 0.119 0.000 2.309 9 L HA 0.772 5.018 4.340 -0.156 0.000 0.282 9 L C -0.968 176.036 176.870 0.224 0.000 1.036 9 L CA -0.852 54.114 54.840 0.211 0.000 0.806 9 L CB 0.827 42.957 42.059 0.117 0.000 1.220 9 L HN 0.699 nan 8.230 nan 0.000 0.429 10 I N 5.564 126.357 120.570 0.371 0.000 2.509 10 I HA 0.695 4.771 4.170 -0.156 0.000 0.293 10 I C -1.630 174.683 176.117 0.328 0.000 1.020 10 I CA -0.566 60.928 61.300 0.323 0.000 1.088 10 I CB 2.003 40.229 38.000 0.377 0.000 1.267 10 I HN 0.513 nan 8.210 nan 0.000 0.430 11 V N 6.389 126.410 119.914 0.178 0.000 3.098 11 V HA 0.840 4.866 4.120 -0.156 0.000 0.294 11 V C -1.449 174.680 176.094 0.060 0.000 1.351 11 V CA -0.134 62.224 62.300 0.097 0.000 0.999 11 V CB 2.088 33.722 31.823 -0.315 0.000 1.104 11 V HN 0.921 nan 8.190 nan 0.000 0.438 12 A N 6.506 129.378 122.820 0.087 0.000 2.343 12 A HA 0.995 5.221 4.320 -0.156 0.000 0.316 12 A C -0.984 176.566 177.584 -0.055 0.000 1.104 12 A CA -0.406 51.602 52.037 -0.047 0.000 0.768 12 A CB 1.261 20.235 19.000 -0.044 0.000 1.213 12 A HN 1.870 nan 8.150 nan 0.000 0.456 13 L N 0.032 121.092 121.223 -0.271 0.000 2.540 13 L HA 0.898 5.144 4.340 -0.156 0.000 0.256 13 L C -0.165 176.467 176.870 -0.396 0.000 1.001 13 L CA -0.771 53.944 54.840 -0.208 0.000 0.843 13 L CB 1.838 43.792 42.059 -0.175 0.000 1.436 13 L HN 0.675 nan 8.230 nan 0.000 0.410 14 T N -3.144 111.236 114.554 -0.290 0.000 2.847 14 T HA 0.279 4.535 4.350 -0.156 0.000 0.279 14 T C 1.257 175.717 174.700 -0.400 0.000 0.984 14 T CA 0.167 62.066 62.100 -0.335 0.000 0.988 14 T CB 1.168 69.938 68.868 -0.164 0.000 1.040 14 T HN 0.890 nan 8.240 nan 0.000 0.528 15 T N -1.199 113.140 114.554 -0.358 0.000 2.946 15 T HA -0.077 4.179 4.350 -0.156 0.000 0.271 15 T C 1.694 176.210 174.700 -0.306 0.000 1.104 15 T CA 1.024 62.910 62.100 -0.357 0.000 1.114 15 T CB -0.642 68.134 68.868 -0.154 0.000 0.867 15 T HN 0.507 nan 8.240 nan 0.000 0.513 16 S N 0.516 116.137 115.700 -0.133 0.000 2.631 16 S HA 0.259 4.635 4.470 -0.156 0.000 0.217 16 S C -0.221 174.548 174.600 0.282 0.000 0.958 16 S CA -0.610 57.640 58.200 0.083 0.000 0.920 16 S CB -0.699 62.612 63.200 0.186 0.000 0.776 16 S HN 0.644 nan 8.310 nan 0.000 0.517 17 Y N -0.944 119.399 120.300 0.072 0.000 4.729 17 Y HA -0.224 4.232 4.550 -0.156 0.000 0.239 17 Y C 1.024 177.049 175.900 0.208 0.000 1.043 17 Y CA 0.240 58.420 58.100 0.135 0.000 2.045 17 Y CB -2.195 36.382 38.460 0.194 0.000 1.599 17 Y HN 0.337 nan 8.280 nan 0.000 0.655 18 G N 1.251 110.124 108.800 0.122 0.000 2.378 18 G HA2 0.426 4.292 3.960 -0.156 0.000 0.255 18 G HA3 0.426 4.292 3.960 -0.156 0.000 0.255 18 G C 0.980 175.865 174.900 -0.026 0.000 1.270 18 G CA 0.101 45.061 45.100 -0.234 0.000 0.876 18 G HN 0.729 nan 8.290 nan 0.000 0.521 19 I N 0.270 120.787 120.570 -0.088 0.000 4.327 19 I HA 0.557 4.633 4.170 -0.156 0.000 0.331 19 I C 0.640 176.701 176.117 -0.094 0.000 1.348 19 I CA -0.176 61.190 61.300 0.110 0.000 1.152 19 I CB 0.757 38.901 38.000 0.239 0.000 1.151 19 I HN 0.587 nan 8.210 nan 0.000 0.410 20 G N 0.732 109.365 108.800 -0.278 0.000 2.523 20 G HA2 0.503 4.369 3.960 -0.156 0.000 0.291 20 G HA3 0.503 4.369 3.960 -0.156 0.000 0.291 20 G C -1.027 173.670 174.900 -0.338 0.000 1.450 20 G CA -0.599 44.297 45.100 -0.340 0.000 0.790 20 G HN 0.066 nan 8.290 nan 0.000 0.496 21 R N -1.114 119.215 120.500 -0.284 0.000 2.076 21 R HA 0.370 4.616 4.340 -0.156 0.000 0.125 21 R C 2.159 178.380 176.300 -0.131 0.000 1.907 21 R CA 0.654 56.634 56.100 -0.200 0.000 1.623 21 R CB -0.160 30.040 30.300 -0.165 0.000 1.357 21 R HN 0.621 nan 8.270 nan 0.000 0.476 22 S N 0.128 115.762 115.700 -0.109 0.000 2.660 22 S HA 0.178 4.554 4.470 -0.156 0.000 0.227 22 S C 0.085 174.645 174.600 -0.066 0.000 0.948 22 S CA 0.413 58.573 58.200 -0.067 0.000 0.948 22 S CB -0.291 62.879 63.200 -0.050 0.000 0.779 22 S HN 0.693 nan 8.310 nan 0.000 0.487 23 N N -0.105 118.543 118.700 -0.085 0.000 3.049 23 N HA -0.176 4.471 4.740 -0.156 0.000 0.243 23 N C -0.220 175.226 175.510 -0.106 0.000 1.053 23 N CA 0.552 53.554 53.050 -0.080 0.000 0.869 23 N CB -1.364 37.092 38.487 -0.051 0.000 1.114 23 N HN 0.727 nan 8.380 nan 0.000 0.547 24 S N -0.646 114.964 115.700 -0.149 0.000 2.840 24 S HA 0.805 5.181 4.470 -0.156 0.000 0.307 24 S C -0.952 173.451 174.600 -0.329 0.000 1.180 24 S CA -0.880 57.201 58.200 -0.199 0.000 0.846 24 S CB 1.673 64.773 63.200 -0.167 0.000 1.233 24 S HN 0.153 nan 8.310 nan 0.000 0.548 25 L N 1.377 122.325 121.223 -0.459 0.000 2.305 25 L HA 0.523 4.769 4.340 -0.156 0.000 0.284 25 L C -2.306 174.018 176.870 -0.909 0.000 1.013 25 L CA -2.064 52.229 54.840 -0.912 0.000 0.819 25 L CB 1.817 43.227 42.059 -1.081 0.000 1.227 25 L HN 0.523 nan 8.230 nan 0.000 0.417 26 P HA 0.080 nan 4.420 nan 0.000 0.246 26 P C -1.479 175.758 177.300 -0.104 0.000 1.686 26 P CA 0.018 62.886 63.100 -0.386 0.000 0.867 26 P CB -0.644 30.917 31.700 -0.231 0.000 1.733 27 W N -0.521 120.813 121.300 0.056 0.000 3.074 27 W HA 0.572 5.137 4.660 -0.157 0.000 0.332 27 W C -1.374 175.208 176.519 0.104 0.000 1.253 27 W CA -1.174 56.294 57.345 0.206 0.000 1.180 27 W CB 0.944 30.501 29.460 0.162 0.000 1.445 27 W HN -0.269 nan 8.180 nan 0.000 0.573 28 K N 2.378 123.012 120.400 0.389 0.000 2.656 28 K HA 0.585 4.812 4.320 -0.156 0.000 0.241 28 K C -1.711 175.039 176.600 0.249 0.000 0.967 28 K CA -0.793 55.631 56.287 0.228 0.000 0.946 28 K CB 1.695 34.264 32.500 0.116 0.000 1.164 28 K HN 0.409 nan 8.250 nan 0.000 0.459 29 L N 3.619 124.991 121.223 0.249 0.000 2.366 29 L HA 0.334 4.580 4.340 -0.156 0.000 0.266 29 L C 1.070 178.017 176.870 0.128 0.000 1.010 29 L CA -0.240 54.702 54.840 0.170 0.000 0.879 29 L CB 1.258 43.330 42.059 0.023 0.000 1.228 29 L HN 0.618 nan 8.230 nan 0.000 0.439 30 K N 0.729 121.202 120.400 0.123 0.000 2.148 30 K HA -0.064 4.163 4.320 -0.156 0.000 0.204 30 K C 1.338 178.014 176.600 0.127 0.000 1.050 30 K CA 0.837 57.182 56.287 0.096 0.000 0.942 30 K CB 0.418 32.961 32.500 0.071 0.000 0.724 30 K HN 0.234 nan 8.250 nan 0.000 0.446 31 K N 0.906 121.416 120.400 0.184 0.000 2.217 31 K HA -0.069 4.158 4.320 -0.156 0.000 0.202 31 K C 1.817 178.614 176.600 0.327 0.000 1.051 31 K CA 0.861 57.297 56.287 0.248 0.000 0.952 31 K CB -0.010 32.662 32.500 0.287 0.000 0.736 31 K HN 0.135 nan 8.250 nan 0.000 0.453 32 E N 1.156 121.507 120.200 0.252 0.000 2.017 32 E HA -0.114 4.142 4.350 -0.156 0.000 0.193 32 E C 1.914 178.670 176.600 0.261 0.000 0.997 32 E CA 0.815 57.344 56.400 0.215 0.000 0.804 32 E CB -0.023 29.565 29.700 -0.187 0.000 0.757 32 E HN 0.089 nan 8.360 nan 0.000 0.448 33 I N 1.359 122.025 120.570 0.159 0.000 2.236 33 I HA -0.301 3.775 4.170 -0.156 0.000 0.249 33 I C 2.667 178.898 176.117 0.189 0.000 1.102 33 I CA 1.719 63.100 61.300 0.135 0.000 1.365 33 I CB -1.440 36.569 38.000 0.015 0.000 1.051 33 I HN 0.136 nan 8.210 nan 0.000 0.420 34 S N 0.212 116.007 115.700 0.159 0.000 2.406 34 S HA -0.222 4.154 4.470 -0.156 0.000 0.228 34 S C 2.229 176.899 174.600 0.118 0.000 1.020 34 S CA 0.601 58.871 58.200 0.118 0.000 0.965 34 S CB -0.612 62.650 63.200 0.104 0.000 0.798 34 S HN 0.486 nan 8.310 nan 0.000 0.488 35 Y N 1.438 121.751 120.300 0.021 0.000 2.145 35 Y HA -0.071 4.387 4.550 -0.153 0.000 0.286 35 Y C 1.897 177.740 175.900 -0.095 0.000 1.145 35 Y CA 1.799 59.818 58.100 -0.135 0.000 1.148 35 Y CB -0.901 37.347 38.460 -0.354 0.000 0.981 35 Y HN 0.388 nan 8.280 nan 0.000 0.507 36 F N 1.298 121.203 119.950 -0.075 0.000 2.069 36 F HA -0.222 4.219 4.527 -0.143 0.000 0.298 36 F C 2.466 178.123 175.800 -0.239 0.000 1.113 36 F CA 2.505 60.406 58.000 -0.165 0.000 1.214 36 F CB -0.672 38.311 39.000 -0.027 0.000 0.978 36 F HN 0.030 nan 8.300 nan 0.000 0.474 37 K N 0.357 120.662 120.400 -0.157 0.000 2.032 37 K HA -0.253 3.973 4.320 -0.156 0.000 0.209 37 K C 2.574 178.973 176.600 -0.334 0.000 1.048 37 K CA 1.687 57.810 56.287 -0.273 0.000 0.927 37 K CB -0.409 32.053 32.500 -0.064 0.000 0.712 37 K HN 0.258 nan 8.250 nan 0.000 0.441 38 R N 0.439 120.780 120.500 -0.265 0.000 2.081 38 R HA -0.118 4.128 4.340 -0.156 0.000 0.235 38 R C 2.027 178.128 176.300 -0.332 0.000 1.131 38 R CA 1.676 57.629 56.100 -0.245 0.000 0.960 38 R CB -0.244 29.933 30.300 -0.206 0.000 0.856 38 R HN 0.132 nan 8.270 nan 0.000 0.436 39 V N 0.746 120.334 119.914 -0.543 0.000 2.307 39 V HA -0.212 3.814 4.120 -0.156 0.000 0.245 39 V C 2.416 178.145 176.094 -0.608 0.000 1.045 39 V CA 2.298 64.288 62.300 -0.517 0.000 1.024 39 V CB -0.743 30.686 31.823 -0.657 0.000 0.651 39 V HN 0.629 nan 8.190 nan 0.000 0.449 40 T N -3.466 110.522 114.554 -0.943 0.000 3.085 40 T HA -0.034 4.222 4.350 -0.156 0.000 0.263 40 T C 1.732 176.089 174.700 -0.572 0.000 1.127 40 T CA 1.305 62.648 62.100 -1.261 0.000 1.103 40 T CB 0.054 68.163 68.868 -1.265 0.000 0.921 40 T HN 0.359 nan 8.240 nan 0.000 0.510 41 S N 0.252 115.731 115.700 -0.369 0.000 2.499 41 S HA 0.331 4.708 4.470 -0.156 0.000 0.225 41 S C 0.212 174.750 174.600 -0.104 0.000 1.050 41 S CA -0.737 57.347 58.200 -0.192 0.000 0.928 41 S CB -0.253 62.850 63.200 -0.162 0.000 0.803 41 S HN 0.620 nan 8.310 nan 0.000 0.506 42 F N 3.703 123.525 119.950 -0.213 0.000 2.578 42 F HA 0.338 4.825 4.527 -0.066 0.000 0.381 42 F C -0.609 175.094 175.800 -0.161 0.000 1.069 42 F CA -0.132 57.759 58.000 -0.181 0.000 1.231 42 F CB 0.425 39.304 39.000 -0.203 0.000 1.086 42 F HN -0.209 nan 8.300 nan 0.000 0.564 43 V N 8.293 127.616 119.914 -0.986 0.000 2.444 43 V HA 0.321 4.347 4.120 -0.156 0.000 0.294 43 V C -2.068 173.359 176.094 -1.112 0.000 1.022 43 V CA -1.994 59.785 62.300 -0.870 0.000 0.850 43 V CB 1.468 33.027 31.823 -0.440 0.000 0.992 43 V HN 0.678 nan 8.190 nan 0.000 0.426 44 P HA 0.012 nan 4.420 nan 0.000 0.266 44 P C 1.179 178.318 177.300 -0.268 0.000 1.186 44 P CA 0.425 63.238 63.100 -0.478 0.000 0.767 44 P CB 0.538 32.097 31.700 -0.236 0.000 0.820 45 T N -0.404 114.068 114.554 -0.137 0.000 2.732 45 T HA -0.201 4.055 4.350 -0.156 0.000 0.261 45 T C 1.606 176.254 174.700 -0.086 0.000 1.040 45 T CA 0.907 62.931 62.100 -0.125 0.000 1.145 45 T CB -1.344 67.492 68.868 -0.053 0.000 0.866 45 T HN 0.314 nan 8.240 nan 0.000 0.427 46 F N 3.472 123.377 119.950 -0.075 0.000 2.236 46 F HA -0.141 4.289 4.527 -0.162 0.000 0.302 46 F C 1.329 177.155 175.800 0.043 0.000 1.073 46 F CA 1.717 59.739 58.000 0.036 0.000 1.336 46 F CB -0.387 38.642 39.000 0.048 0.000 1.040 46 F HN 0.165 nan 8.300 nan 0.000 0.507 47 D N -0.556 119.904 120.400 0.101 0.000 2.224 47 D HA -0.113 4.433 4.640 -0.156 0.000 0.205 47 D C 2.089 178.306 176.300 -0.139 0.000 0.965 47 D CA 1.281 55.294 54.000 0.023 0.000 0.852 47 D CB -0.787 40.004 40.800 -0.015 0.000 0.947 47 D HN 0.310 nan 8.370 nan 0.000 0.494 48 S N -0.339 115.155 115.700 -0.343 0.000 2.720 48 S HA 0.069 4.445 4.470 -0.156 0.000 0.222 48 S C 1.155 175.466 174.600 -0.481 0.000 0.958 48 S CA -0.163 57.793 58.200 -0.407 0.000 0.943 48 S CB -0.724 62.231 63.200 -0.409 0.000 0.779 48 S HN 0.181 nan 8.310 nan 0.000 0.526 49 F N 2.669 122.539 119.950 -0.132 0.000 2.123 49 F HA 0.038 4.482 4.527 -0.139 0.000 0.289 49 F C 2.752 178.502 175.800 -0.084 0.000 1.099 49 F CA 0.712 58.644 58.000 -0.113 0.000 1.234 49 F CB -0.410 38.500 39.000 -0.150 0.000 1.034 49 F HN 0.170 nan 8.300 nan 0.000 0.479 50 E N 0.613 120.885 120.200 0.120 0.000 2.046 50 E HA -0.057 4.200 4.350 -0.156 0.000 0.190 50 E C 0.554 177.160 176.600 0.009 0.000 0.982 50 E CA 0.790 57.227 56.400 0.060 0.000 0.800 50 E CB -1.031 28.705 29.700 0.060 0.000 0.756 50 E HN 0.173 nan 8.360 nan 0.000 0.449 51 S N 1.046 116.724 115.700 -0.036 0.000 2.528 51 S HA 0.376 4.752 4.470 -0.156 0.000 0.277 51 S C 0.158 174.701 174.600 -0.095 0.000 1.297 51 S CA -0.113 58.047 58.200 -0.068 0.000 1.052 51 S CB 0.558 63.699 63.200 -0.098 0.000 0.917 51 S HN 0.183 nan 8.310 nan 0.000 0.492 52 M N 2.956 122.497 119.600 -0.098 0.000 2.518 52 M HA 0.375 4.761 4.480 -0.156 0.000 0.300 52 M C -0.764 175.476 176.300 -0.100 0.000 1.175 52 M CA -0.856 54.378 55.300 -0.109 0.000 0.890 52 M CB 1.785 34.313 32.600 -0.120 0.000 1.710 52 M HN 0.483 nan 8.290 nan 0.000 0.453 53 N N 0.753 119.416 118.700 -0.062 0.000 2.483 53 N HA 0.508 5.154 4.740 -0.156 0.000 0.269 53 N C -1.183 174.332 175.510 0.009 0.000 1.209 53 N CA -0.296 52.766 53.050 0.019 0.000 0.969 53 N CB 1.329 39.899 38.487 0.138 0.000 1.173 53 N HN 0.294 nan 8.380 nan 0.000 0.475 54 V N 0.879 120.830 119.914 0.061 0.000 2.513 54 V HA 0.415 4.441 4.120 -0.156 0.000 0.299 54 V C -0.135 176.050 176.094 0.151 0.000 1.035 54 V CA -0.878 61.445 62.300 0.038 0.000 0.889 54 V CB 1.773 33.580 31.823 -0.027 0.000 0.988 54 V HN 0.466 nan 8.190 nan 0.000 0.440 55 V N 3.868 123.856 119.914 0.122 0.000 2.409 55 V HA 0.669 4.695 4.120 -0.156 0.000 0.291 55 V C -0.632 175.543 176.094 0.136 0.000 1.020 55 V CA -0.623 61.777 62.300 0.167 0.000 0.848 55 V CB 1.307 33.227 31.823 0.160 0.000 0.990 55 V HN 0.640 nan 8.190 nan 0.000 0.430 56 L N 6.753 128.055 121.223 0.131 0.000 2.309 56 L HA 0.827 5.073 4.340 -0.156 0.000 0.282 56 L C 0.015 176.935 176.870 0.085 0.000 1.036 56 L CA -0.483 54.403 54.840 0.077 0.000 0.806 56 L CB 1.719 43.800 42.059 0.037 0.000 1.220 56 L HN 0.922 nan 8.230 nan 0.000 0.429 57 M N 1.097 120.733 119.600 0.061 0.000 2.578 57 M HA 0.675 5.062 4.480 -0.156 0.000 0.276 57 M C -0.588 175.723 176.300 0.018 0.000 1.245 57 M CA -0.643 54.684 55.300 0.044 0.000 0.871 57 M CB 1.942 34.617 32.600 0.125 0.000 1.722 57 M HN 0.452 nan 8.290 nan 0.000 0.473 58 G N 0.817 109.608 108.800 -0.016 0.000 2.537 58 G HA2 0.335 4.201 3.960 -0.156 0.000 0.273 58 G HA3 0.335 4.201 3.960 -0.156 0.000 0.273 58 G C 0.232 175.160 174.900 0.047 0.000 1.189 58 G CA -0.607 44.487 45.100 -0.011 0.000 0.881 58 G HN 0.969 nan 8.290 nan 0.000 0.535 59 R N -0.083 120.438 120.500 0.034 0.000 2.083 59 R HA -0.098 4.148 4.340 -0.156 0.000 0.237 59 R C 2.186 178.569 176.300 0.139 0.000 1.137 59 R CA 1.433 57.580 56.100 0.079 0.000 0.951 59 R CB -0.103 30.218 30.300 0.035 0.000 0.851 59 R HN 0.424 nan 8.270 nan 0.000 0.434 60 K N -0.625 119.817 120.400 0.069 0.000 2.288 60 K HA -0.039 4.188 4.320 -0.156 0.000 0.201 60 K C 1.862 178.485 176.600 0.038 0.000 1.048 60 K CA 1.173 57.489 56.287 0.048 0.000 0.956 60 K CB -0.013 32.493 32.500 0.010 0.000 0.746 60 K HN 0.226 nan 8.250 nan 0.000 0.461 61 T N 0.805 115.388 114.554 0.048 0.000 2.896 61 T HA -0.110 4.147 4.350 -0.156 0.000 0.263 61 T C 1.274 176.027 174.700 0.088 0.000 1.050 61 T CA 0.485 62.602 62.100 0.028 0.000 1.140 61 T CB -0.140 68.730 68.868 0.003 0.000 0.877 61 T HN 0.438 nan 8.240 nan 0.000 0.457 62 W N 2.372 123.659 121.300 -0.022 0.000 2.338 62 W HA -0.151 4.413 4.660 -0.159 0.000 0.304 62 W C 1.708 178.226 176.519 -0.001 0.000 1.212 62 W CA 1.382 58.727 57.345 -0.000 0.000 1.264 62 W CB -0.154 29.309 29.460 0.005 0.000 1.142 62 W HN 0.408 nan 8.180 nan 0.000 0.512 63 E N 0.127 120.392 120.200 0.108 0.000 2.031 63 E HA -0.241 4.015 4.350 -0.156 0.000 0.193 63 E C 2.274 178.824 176.600 -0.082 0.000 0.994 63 E CA 1.726 58.125 56.400 -0.002 0.000 0.800 63 E CB -0.806 28.935 29.700 0.069 0.000 0.752 63 E HN 0.037 nan 8.360 nan 0.000 0.447 64 S N 0.403 116.070 115.700 -0.055 0.000 2.413 64 S HA -0.172 4.204 4.470 -0.156 0.000 0.237 64 S C 0.916 175.453 174.600 -0.104 0.000 1.044 64 S CA 0.643 58.795 58.200 -0.079 0.000 1.024 64 S CB -0.390 62.764 63.200 -0.077 0.000 0.829 64 S HN 0.105 nan 8.310 nan 0.000 0.475 65 I N 2.759 123.242 120.570 -0.144 0.000 2.416 65 I HA 0.205 4.282 4.170 -0.156 0.000 0.288 65 I C -2.330 173.718 176.117 -0.114 0.000 1.051 65 I CA -2.370 58.852 61.300 -0.129 0.000 1.375 65 I CB 0.828 38.728 38.000 -0.168 0.000 1.407 65 I HN 0.086 nan 8.210 nan 0.000 0.516 66 P HA -0.023 nan 4.420 nan 0.000 0.263 66 P C 1.043 178.279 177.300 -0.106 0.000 1.195 66 P CA 0.055 63.156 63.100 0.001 0.000 0.762 66 P CB 0.596 32.389 31.700 0.156 0.000 0.799 67 L N 3.312 124.430 121.223 -0.175 0.000 2.123 67 L HA -0.327 3.920 4.340 -0.156 0.000 0.217 67 L C 2.215 178.936 176.870 -0.249 0.000 1.081 67 L CA 2.013 56.724 54.840 -0.214 0.000 0.772 67 L CB -0.310 41.655 42.059 -0.157 0.000 0.890 67 L HN 0.532 nan 8.230 nan 0.000 0.437 68 Q N -2.029 117.552 119.800 -0.365 0.000 2.437 68 Q HA -0.177 4.069 4.340 -0.156 0.000 0.210 68 Q C 1.249 176.900 176.000 -0.581 0.000 0.972 68 Q CA 1.380 56.870 55.803 -0.522 0.000 0.903 68 Q CB -0.225 28.086 28.738 -0.712 0.000 0.967 68 Q HN 0.441 nan 8.270 nan 0.000 0.486 69 F N 0.583 120.475 119.950 -0.096 0.000 2.678 69 F HA 0.364 4.800 4.527 -0.152 0.000 0.305 69 F C 0.404 176.141 175.800 -0.105 0.000 1.090 69 F CA -0.522 57.432 58.000 -0.077 0.000 1.272 69 F CB 0.552 39.515 39.000 -0.062 0.000 1.060 69 F HN -0.135 nan 8.300 nan 0.000 0.576 70 R N 1.996 122.447 120.500 -0.081 0.000 2.407 70 R HA 0.368 4.614 4.340 -0.156 0.000 0.303 70 R C -2.332 173.957 176.300 -0.017 0.000 0.981 70 R CA -1.702 54.275 56.100 -0.207 0.000 0.905 70 R CB 0.614 30.482 30.300 -0.720 0.000 1.099 70 R HN -0.105 nan 8.270 nan 0.000 0.459 71 P HA 0.089 nan 4.420 nan 0.000 0.274 71 P C -0.465 176.934 177.300 0.165 0.000 1.246 71 P CA -0.392 62.867 63.100 0.266 0.000 0.795 71 P CB 0.749 32.640 31.700 0.317 0.000 1.006 72 L N 1.220 122.556 121.223 0.189 0.000 2.477 72 L HA 0.137 4.383 4.340 -0.156 0.000 0.272 72 L C 1.138 178.072 176.870 0.107 0.000 1.157 72 L CA -0.040 54.889 54.840 0.148 0.000 0.889 72 L CB -0.342 41.817 42.059 0.166 0.000 1.158 72 L HN 0.285 nan 8.230 nan 0.000 0.473 73 K N 2.017 122.468 120.400 0.086 0.000 2.326 73 K HA 0.317 4.544 4.320 -0.156 0.000 0.275 73 K C 1.058 177.671 176.600 0.021 0.000 1.018 73 K CA 0.560 56.881 56.287 0.058 0.000 0.962 73 K CB 0.824 33.360 32.500 0.060 0.000 0.953 73 K HN 0.813 nan 8.250 nan 0.000 0.475 74 G N 1.965 110.773 108.800 0.012 0.000 2.162 74 G HA2 -0.315 3.552 3.960 -0.156 0.000 0.260 74 G HA3 -0.315 3.552 3.960 -0.156 0.000 0.260 74 G C -0.163 174.719 174.900 -0.031 0.000 0.976 74 G CA 0.222 45.312 45.100 -0.016 0.000 0.655 74 G HN 0.548 nan 8.290 nan 0.000 0.533 75 R N -1.009 119.485 120.500 -0.010 0.000 2.807 75 R HA 0.697 4.943 4.340 -0.156 0.000 0.276 75 R C -0.071 176.236 176.300 0.012 0.000 0.979 75 R CA -1.036 55.055 56.100 -0.014 0.000 0.928 75 R CB 1.509 31.800 30.300 -0.015 0.000 1.191 75 R HN 0.160 nan 8.270 nan 0.000 0.471 76 I N 2.023 122.581 120.570 -0.021 0.000 2.337 76 I HA 0.130 4.206 4.170 -0.156 0.000 0.291 76 I C -0.019 176.142 176.117 0.073 0.000 1.046 76 I CA 0.005 61.306 61.300 0.002 0.000 1.324 76 I CB 0.550 38.447 38.000 -0.172 0.000 1.409 76 I HN 0.357 nan 8.210 nan 0.000 0.494 77 N N 5.742 124.527 118.700 0.143 0.000 2.479 77 N HA 0.499 5.145 4.740 -0.156 0.000 0.285 77 N C -1.113 174.474 175.510 0.128 0.000 1.075 77 N CA -0.447 52.698 53.050 0.159 0.000 0.967 77 N CB 2.454 41.086 38.487 0.241 0.000 1.137 77 N HN 0.199 nan 8.380 nan 0.000 0.472 78 V N 2.471 122.428 119.914 0.070 0.000 2.569 78 V HA 0.229 4.255 4.120 -0.156 0.000 0.301 78 V C -0.196 175.875 176.094 -0.038 0.000 1.044 78 V CA -0.813 61.497 62.300 0.017 0.000 0.874 78 V CB 2.037 33.849 31.823 -0.018 0.000 1.002 78 V HN 0.314 nan 8.190 nan 0.000 0.424 79 V N 5.747 125.576 119.914 -0.140 0.000 2.407 79 V HA 0.439 4.465 4.120 -0.156 0.000 0.278 79 V C -0.037 175.994 176.094 -0.104 0.000 1.037 79 V CA -0.518 61.687 62.300 -0.159 0.000 0.900 79 V CB 1.517 33.108 31.823 -0.386 0.000 0.983 79 V HN 0.576 nan 8.190 nan 0.000 0.459 80 I N 4.538 125.073 120.570 -0.059 0.000 2.312 80 I HA 0.433 4.509 4.170 -0.156 0.000 0.291 80 I C 0.330 176.421 176.117 -0.043 0.000 1.031 80 I CA 0.354 61.629 61.300 -0.042 0.000 1.293 80 I CB 0.855 38.842 38.000 -0.022 0.000 1.403 80 I HN 0.723 nan 8.210 nan 0.000 0.484 81 T N 5.795 120.319 114.554 -0.050 0.000 3.293 81 T HA 0.282 4.538 4.350 -0.156 0.000 0.320 81 T C 0.472 175.142 174.700 -0.049 0.000 0.995 81 T CA -0.671 61.401 62.100 -0.046 0.000 1.041 81 T CB 0.778 69.612 68.868 -0.056 0.000 1.058 81 T HN 0.639 nan 8.240 nan 0.000 0.453 82 R N 3.174 123.652 120.500 -0.037 0.000 2.362 82 R HA 0.205 4.451 4.340 -0.156 0.000 0.204 82 R C 0.139 176.413 176.300 -0.043 0.000 1.088 82 R CA 0.340 56.415 56.100 -0.041 0.000 1.121 82 R CB -0.249 30.036 30.300 -0.024 0.000 0.954 82 R HN 0.438 nan 8.270 nan 0.000 0.478 83 N N 0.179 118.852 118.700 -0.044 0.000 2.716 83 N HA 0.007 4.653 4.740 -0.156 0.000 0.245 83 N C -1.654 173.830 175.510 -0.044 0.000 1.495 83 N CA -0.415 52.612 53.050 -0.039 0.000 0.759 83 N CB 0.632 39.103 38.487 -0.027 0.000 1.261 83 N HN -0.017 nan 8.380 nan 0.000 0.515 84 E N 0.723 120.890 120.200 -0.055 0.000 2.786 84 E HA -0.102 4.154 4.350 -0.156 0.000 0.229 84 E C 1.137 177.710 176.600 -0.045 0.000 1.181 84 E CA 0.362 56.727 56.400 -0.057 0.000 0.945 84 E CB -0.030 29.634 29.700 -0.060 0.000 1.004 84 E HN 0.543 nan 8.360 nan 0.000 0.515 85 S N 4.274 119.946 115.700 -0.047 0.000 2.485 85 S HA -0.142 4.235 4.470 -0.156 0.000 0.211 85 S C 0.891 175.476 174.600 -0.025 0.000 1.237 85 S CA 1.382 59.562 58.200 -0.034 0.000 1.796 85 S CB -0.235 62.943 63.200 -0.036 0.000 0.923 85 S HN 0.459 nan 8.310 nan 0.000 0.374 86 L N -2.325 118.884 121.223 -0.023 0.000 2.794 86 L HA 0.817 5.063 4.340 -0.156 0.000 0.247 86 L C 0.351 177.210 176.870 -0.018 0.000 1.765 86 L CA -0.248 54.572 54.840 -0.034 0.000 1.880 86 L CB 0.458 42.492 42.059 -0.042 0.000 2.151 86 L HN 0.498 nan 8.230 nan 0.000 0.571 87 D N -2.767 117.618 120.400 -0.025 0.000 2.481 87 D HA 0.126 4.672 4.640 -0.156 0.000 0.568 87 D C 0.864 177.175 176.300 0.018 0.000 0.968 87 D CA 0.337 54.347 54.000 0.018 0.000 1.126 87 D CB 0.430 41.256 40.800 0.044 0.000 1.576 87 D HN 0.584 nan 8.370 nan 0.000 0.365 88 L N -0.403 120.793 121.223 -0.045 0.000 5.005 88 L HA -0.358 3.888 4.340 -0.156 0.000 0.053 88 L C 1.586 178.439 176.870 -0.028 0.000 2.947 88 L CA 2.404 57.211 54.840 -0.055 0.000 1.617 88 L CB -1.105 40.942 42.059 -0.019 0.000 2.837 88 L HN 0.337 nan 8.230 nan 0.000 0.872 89 G N -2.252 106.596 108.800 0.080 0.000 2.797 89 G HA2 0.030 3.896 3.960 -0.156 0.000 0.211 89 G HA3 0.030 3.896 3.960 -0.156 0.000 0.211 89 G C 0.233 175.149 174.900 0.026 0.000 1.236 89 G CA 0.411 45.537 45.100 0.044 0.000 0.833 89 G HN 0.569 nan 8.290 nan 0.000 0.624 90 N N 1.582 120.322 118.700 0.066 0.000 2.453 90 N HA 0.291 4.937 4.740 -0.156 0.000 0.302 90 N C 1.335 176.852 175.510 0.011 0.000 1.241 90 N CA 0.718 53.796 53.050 0.047 0.000 1.129 90 N CB -0.264 38.269 38.487 0.078 0.000 1.482 90 N HN 0.574 nan 8.380 nan 0.000 0.494 91 G N 1.107 109.883 108.800 -0.039 0.000 2.212 91 G HA2 -0.313 3.554 3.960 -0.156 0.000 0.266 91 G HA3 -0.313 3.554 3.960 -0.156 0.000 0.266 91 G C 0.155 174.899 174.900 -0.260 0.000 0.978 91 G CA 0.040 45.076 45.100 -0.107 0.000 0.632 91 G HN 0.475 nan 8.290 nan 0.000 0.537 92 I N 0.710 121.148 120.570 -0.219 0.000 2.562 92 I HA 0.818 4.894 4.170 -0.156 0.000 0.301 92 I C -0.372 175.608 176.117 -0.228 0.000 1.003 92 I CA -0.865 60.257 61.300 -0.297 0.000 1.127 92 I CB 1.731 39.657 38.000 -0.123 0.000 1.304 92 I HN 0.163 nan 8.210 nan 0.000 0.446 93 H N 3.319 122.312 119.070 -0.129 0.000 3.159 93 H HA 0.328 4.790 4.556 -0.158 0.000 0.313 93 H C -1.435 173.804 175.328 -0.149 0.000 1.071 93 H CA -0.688 55.302 56.048 -0.096 0.000 1.451 93 H CB 1.582 31.323 29.762 -0.036 0.000 2.075 93 H HN 0.408 nan 8.280 nan 0.000 0.443 94 S N 1.232 116.947 115.700 0.026 0.000 2.548 94 S HA 0.963 5.339 4.470 -0.156 0.000 0.286 94 S C -0.991 173.583 174.600 -0.042 0.000 1.098 94 S CA -0.022 58.143 58.200 -0.058 0.000 0.930 94 S CB 1.633 64.782 63.200 -0.086 0.000 1.070 94 S HN 0.826 nan 8.310 nan 0.000 0.480 95 A N 2.065 124.853 122.820 -0.053 0.000 2.606 95 A HA 0.615 4.841 4.320 -0.156 0.000 0.293 95 A C -0.004 177.547 177.584 -0.054 0.000 1.082 95 A CA -0.739 51.273 52.037 -0.041 0.000 0.685 95 A CB 1.075 20.078 19.000 0.004 0.000 1.284 95 A HN 0.844 nan 8.150 nan 0.000 0.408 96 K N -0.173 120.164 120.400 -0.105 0.000 2.393 96 K HA 0.283 4.509 4.320 -0.156 0.000 0.193 96 K C 0.429 177.019 176.600 -0.017 0.000 1.026 96 K CA 1.000 57.215 56.287 -0.120 0.000 1.064 96 K CB 0.032 32.391 32.500 -0.237 0.000 0.833 96 K HN 0.928 nan 8.250 nan 0.000 0.521 97 S N -0.911 114.842 115.700 0.089 0.000 2.643 97 S HA 0.214 4.591 4.470 -0.156 0.000 0.270 97 S C 0.294 174.956 174.600 0.104 0.000 1.166 97 S CA -0.989 57.291 58.200 0.135 0.000 0.815 97 S CB 0.887 64.243 63.200 0.260 0.000 1.139 97 S HN -0.029 nan 8.310 nan 0.000 0.472 98 L N 1.387 122.652 121.223 0.070 0.000 2.012 98 L HA -0.002 4.245 4.340 -0.156 0.000 0.210 98 L C 1.946 178.825 176.870 0.016 0.000 1.073 98 L CA 2.190 57.042 54.840 0.021 0.000 0.748 98 L CB -1.111 40.964 42.059 0.026 0.000 0.891 98 L HN 0.845 nan 8.230 nan 0.000 0.431 99 D N -1.996 118.440 120.400 0.061 0.000 2.149 99 D HA -0.158 4.388 4.640 -0.156 0.000 0.201 99 D C 2.044 178.297 176.300 -0.078 0.000 0.972 99 D CA 0.926 54.933 54.000 0.011 0.000 0.835 99 D CB -0.077 40.723 40.800 0.001 0.000 0.966 99 D HN 0.506 nan 8.370 nan 0.000 0.476 100 H N 0.688 119.760 119.070 0.005 0.000 2.387 100 H HA -0.025 4.437 4.556 -0.157 0.000 0.299 100 H C 2.081 177.376 175.328 -0.055 0.000 1.090 100 H CA 1.206 57.244 56.048 -0.017 0.000 1.332 100 H CB 0.072 29.824 29.762 -0.016 0.000 1.386 100 H HN 0.087 nan 8.280 nan 0.000 0.516 101 A N 1.236 124.083 122.820 0.046 0.000 1.902 101 A HA -0.121 4.105 4.320 -0.156 0.000 0.217 101 A C 2.682 180.173 177.584 -0.154 0.000 1.181 101 A CA 1.033 53.037 52.037 -0.055 0.000 0.623 101 A CB -0.835 18.131 19.000 -0.058 0.000 0.818 101 A HN 0.256 nan 8.150 nan 0.000 0.443 102 L N -0.811 120.302 121.223 -0.184 0.000 2.056 102 L HA -0.159 4.087 4.340 -0.156 0.000 0.207 102 L C 2.773 179.377 176.870 -0.443 0.000 1.078 102 L CA 1.492 56.095 54.840 -0.395 0.000 0.749 102 L CB -0.444 41.483 42.059 -0.222 0.000 0.901 102 L HN 0.460 nan 8.230 nan 0.000 0.433 103 E N 0.714 120.838 120.200 -0.127 0.000 2.051 103 E HA -0.250 4.006 4.350 -0.156 0.000 0.192 103 E C 2.198 178.780 176.600 -0.030 0.000 0.991 103 E CA 1.409 57.810 56.400 0.001 0.000 0.799 103 E CB -0.172 29.534 29.700 0.010 0.000 0.748 103 E HN 0.294 nan 8.360 nan 0.000 0.449 104 L N 0.954 122.137 121.223 -0.067 0.000 2.012 104 L HA -0.166 4.080 4.340 -0.156 0.000 0.210 104 L C 2.473 179.271 176.870 -0.119 0.000 1.073 104 L CA 1.517 56.306 54.840 -0.086 0.000 0.748 104 L CB -0.709 41.285 42.059 -0.107 0.000 0.891 104 L HN 0.148 nan 8.230 nan 0.000 0.431 105 L N -1.848 119.270 121.223 -0.174 0.000 2.017 105 L HA -0.255 3.991 4.340 -0.156 0.000 0.208 105 L C 2.518 179.414 176.870 0.042 0.000 1.073 105 L CA 1.323 56.120 54.840 -0.070 0.000 0.745 105 L CB -0.829 41.079 42.059 -0.252 0.000 0.894 105 L HN 0.250 nan 8.230 nan 0.000 0.432 106 Y N -0.307 120.029 120.300 0.059 0.000 2.224 106 Y HA -0.228 4.228 4.550 -0.158 0.000 0.289 106 Y C 2.772 178.681 175.900 0.015 0.000 1.146 106 Y CA 1.023 59.151 58.100 0.046 0.000 1.182 106 Y CB -0.779 37.696 38.460 0.026 0.000 0.983 106 Y HN 0.093 nan 8.280 nan 0.000 0.524 107 R N -0.211 120.368 120.500 0.132 0.000 2.070 107 R HA -0.138 4.108 4.340 -0.156 0.000 0.233 107 R C 2.057 178.333 176.300 -0.040 0.000 1.137 107 R CA 2.213 58.335 56.100 0.037 0.000 0.945 107 R CB -0.394 29.910 30.300 0.007 0.000 0.845 107 R HN 0.241 nan 8.270 nan 0.000 0.430 108 T N -0.735 113.737 114.554 -0.137 0.000 2.857 108 T HA -0.102 4.154 4.350 -0.156 0.000 0.266 108 T C 0.184 174.550 174.700 -0.557 0.000 1.048 108 T CA 1.142 63.002 62.100 -0.400 0.000 1.139 108 T CB -0.084 68.393 68.868 -0.652 0.000 0.874 108 T HN 0.252 nan 8.240 nan 0.000 0.455 109 Y N 1.614 121.942 120.300 0.046 0.000 2.764 109 Y HA 0.553 5.012 4.550 -0.151 0.000 0.350 109 Y C 1.220 177.166 175.900 0.078 0.000 0.982 109 Y CA -1.439 56.697 58.100 0.059 0.000 1.431 109 Y CB -0.191 38.300 38.460 0.052 0.000 1.326 109 Y HN 0.122 nan 8.280 nan 0.000 0.550 110 G N 0.125 108.996 108.800 0.118 0.000 2.653 110 G HA2 0.156 4.022 3.960 -0.156 0.000 0.265 110 G HA3 0.156 4.022 3.960 -0.156 0.000 0.265 110 G C 1.166 176.115 174.900 0.082 0.000 1.237 110 G CA 0.139 45.295 45.100 0.095 0.000 0.946 110 G HN 0.415 nan 8.290 nan 0.000 0.522 111 S N -0.865 114.868 115.700 0.054 0.000 2.383 111 S HA -0.231 4.145 4.470 -0.156 0.000 0.229 111 S C 1.998 176.623 174.600 0.041 0.000 1.030 111 S CA 2.098 60.324 58.200 0.044 0.000 1.002 111 S CB -0.541 62.674 63.200 0.025 0.000 0.829 111 S HN 0.846 nan 8.310 nan 0.000 0.467 112 E N 2.073 122.293 120.200 0.033 0.000 2.085 112 E HA -0.067 4.189 4.350 -0.156 0.000 0.194 112 E C 1.189 177.809 176.600 0.033 0.000 0.994 112 E CA 1.103 57.518 56.400 0.025 0.000 0.801 112 E CB -0.749 28.960 29.700 0.015 0.000 0.743 112 E HN 0.426 nan 8.360 nan 0.000 0.453 113 S N -0.387 115.340 115.700 0.046 0.000 2.558 113 S HA -0.012 4.364 4.470 -0.156 0.000 0.287 113 S C 1.018 175.665 174.600 0.078 0.000 1.321 113 S CA 0.189 58.426 58.200 0.063 0.000 1.048 113 S CB 0.909 64.165 63.200 0.093 0.000 0.844 113 S HN 0.342 nan 8.310 nan 0.000 0.512 114 S N 2.203 117.949 115.700 0.077 0.000 2.387 114 S HA 0.031 4.407 4.470 -0.156 0.000 0.226 114 S C 0.410 175.068 174.600 0.096 0.000 1.026 114 S CA 0.546 58.790 58.200 0.073 0.000 0.972 114 S CB -0.004 63.232 63.200 0.059 0.000 0.814 114 S HN 0.594 nan 8.310 nan 0.000 0.477 115 V N 2.783 122.788 119.914 0.151 0.000 2.509 115 V HA 0.410 4.437 4.120 -0.156 0.000 0.284 115 V C -0.172 176.031 176.094 0.182 0.000 1.047 115 V CA -0.470 61.924 62.300 0.156 0.000 0.952 115 V CB 1.542 33.489 31.823 0.206 0.000 0.988 115 V HN 0.244 nan 8.190 nan 0.000 0.469 116 Q N 2.868 122.719 119.800 0.085 0.000 2.387 116 Q HA 0.593 4.839 4.340 -0.156 0.000 0.273 116 Q C -0.854 175.146 176.000 0.000 0.000 1.089 116 Q CA -0.757 55.095 55.803 0.082 0.000 0.824 116 Q CB 3.077 31.852 28.738 0.063 0.000 1.367 116 Q HN 0.629 nan 8.270 nan 0.000 0.443 117 I N 1.760 122.343 120.570 0.021 0.000 2.371 117 I HA 0.095 4.171 4.170 -0.156 0.000 0.290 117 I C 1.549 177.658 176.117 -0.013 0.000 1.028 117 I CA 0.060 61.340 61.300 -0.033 0.000 1.345 117 I CB 0.590 38.606 38.000 0.027 0.000 1.407 117 I HN 0.622 nan 8.210 nan 0.000 0.501 118 N N 5.927 124.600 118.700 -0.047 0.000 2.297 118 N HA 0.184 4.830 4.740 -0.156 0.000 0.204 118 N C 0.357 175.841 175.510 -0.044 0.000 1.036 118 N CA 0.068 53.086 53.050 -0.054 0.000 0.991 118 N CB 0.477 38.903 38.487 -0.102 0.000 1.198 118 N HN 0.468 nan 8.380 nan 0.000 0.515 119 R N 0.258 120.725 120.500 -0.055 0.000 2.668 119 R HA 0.543 4.789 4.340 -0.156 0.000 0.279 119 R C -0.755 175.477 176.300 -0.112 0.000 0.976 119 R CA -0.536 55.499 56.100 -0.108 0.000 0.978 119 R CB 2.042 32.229 30.300 -0.189 0.000 1.133 119 R HN 0.347 nan 8.270 nan 0.000 0.484 120 I N 2.617 123.067 120.570 -0.200 0.000 2.389 120 I HA 0.325 4.401 4.170 -0.156 0.000 0.288 120 I C -0.975 175.020 176.117 -0.203 0.000 0.999 120 I CA -0.471 60.765 61.300 -0.107 0.000 1.129 120 I CB 1.140 39.098 38.000 -0.070 0.000 1.288 120 I HN 0.339 nan 8.210 nan 0.000 0.444 121 F N 5.200 125.184 119.950 0.057 0.000 2.469 121 F HA 0.460 4.892 4.527 -0.159 0.000 0.332 121 F C 0.099 175.957 175.800 0.096 0.000 1.103 121 F CA -0.893 57.164 58.000 0.095 0.000 0.979 121 F CB 1.901 40.954 39.000 0.088 0.000 1.137 121 F HN 0.004 nan 8.300 nan 0.000 0.463 122 V N 5.168 125.254 119.914 0.288 0.000 2.406 122 V HA 0.185 4.211 4.120 -0.156 0.000 0.272 122 V C 0.761 177.061 176.094 0.343 0.000 1.043 122 V CA -0.254 62.190 62.300 0.240 0.000 0.915 122 V CB 1.085 33.033 31.823 0.209 0.000 0.988 122 V HN 0.773 nan 8.190 nan 0.000 0.466 123 I N 2.045 122.759 120.570 0.240 0.000 4.082 123 I HA 0.754 4.830 4.170 -0.156 0.000 0.337 123 I C 0.736 176.868 176.117 0.025 0.000 1.352 123 I CA 0.337 61.815 61.300 0.297 0.000 1.097 123 I CB 0.299 38.527 38.000 0.381 0.000 1.048 123 I HN 0.739 nan 8.210 nan 0.000 0.393 124 G N 0.815 109.401 108.800 -0.357 0.000 2.306 124 G HA2 0.341 4.207 3.960 -0.156 0.000 0.262 124 G HA3 0.341 4.207 3.960 -0.156 0.000 0.262 124 G C 0.020 174.611 174.900 -0.516 0.000 1.263 124 G CA -0.054 44.434 45.100 -1.020 0.000 1.088 124 G HN 1.371 nan 8.290 nan 0.000 0.489 125 G N -1.425 107.130 108.800 -0.408 0.000 2.977 125 G HA2 0.387 4.254 3.960 -0.156 0.000 0.686 125 G HA3 0.387 4.254 3.960 -0.156 0.000 0.686 125 G C 1.245 175.958 174.900 -0.312 0.000 1.088 125 G CA 0.819 45.748 45.100 -0.284 0.000 0.845 125 G HN 2.466 nan 8.290 nan 0.000 0.565 126 A N 1.640 124.432 122.820 -0.047 0.000 1.917 126 A HA -0.140 4.087 4.320 -0.156 0.000 0.219 126 A C 2.378 179.956 177.584 -0.010 0.000 1.182 126 A CA 2.436 54.513 52.037 0.066 0.000 0.633 126 A CB -0.308 18.733 19.000 0.068 0.000 0.819 126 A HN 0.823 nan 8.150 nan 0.000 0.448 127 Q N -0.860 118.918 119.800 -0.037 0.000 2.084 127 Q HA -0.083 4.163 4.340 -0.156 0.000 0.202 127 Q C 2.141 178.116 176.000 -0.041 0.000 0.978 127 Q CA 1.161 56.944 55.803 -0.033 0.000 0.844 127 Q CB -0.311 28.412 28.738 -0.024 0.000 0.898 127 Q HN 0.722 nan 8.270 nan 0.000 0.426 128 L N -0.425 120.748 121.223 -0.084 0.000 2.179 128 L HA -0.150 4.096 4.340 -0.156 0.000 0.208 128 L C 1.956 178.815 176.870 -0.018 0.000 1.096 128 L CA 0.887 55.684 54.840 -0.071 0.000 0.779 128 L CB -0.246 41.743 42.059 -0.115 0.000 0.922 128 L HN 0.192 nan 8.230 nan 0.000 0.443 129 Y N 0.661 120.924 120.300 -0.063 0.000 2.165 129 Y HA -0.329 4.126 4.550 -0.159 0.000 0.286 129 Y C 2.700 178.459 175.900 -0.235 0.000 1.155 129 Y CA 1.630 59.640 58.100 -0.151 0.000 1.164 129 Y CB -0.681 37.605 38.460 -0.289 0.000 0.978 129 Y HN 0.203 nan 8.280 nan 0.000 0.513 130 K N 0.166 120.533 120.400 -0.055 0.000 2.057 130 K HA -0.144 4.082 4.320 -0.156 0.000 0.206 130 K C 2.311 178.898 176.600 -0.022 0.000 1.050 130 K CA 1.195 57.426 56.287 -0.093 0.000 0.935 130 K CB -0.288 32.169 32.500 -0.072 0.000 0.715 130 K HN 0.189 nan 8.250 nan 0.000 0.439 131 A N 1.231 124.058 122.820 0.012 0.000 1.908 131 A HA -0.146 4.080 4.320 -0.156 0.000 0.218 131 A C 2.363 180.000 177.584 0.088 0.000 1.181 131 A CA 2.059 54.127 52.037 0.050 0.000 0.627 131 A CB -0.881 18.148 19.000 0.048 0.000 0.818 131 A HN 0.529 nan 8.150 nan 0.000 0.445 132 A N -1.078 121.791 122.820 0.082 0.000 1.898 132 A HA -0.088 4.138 4.320 -0.156 0.000 0.216 132 A C 2.120 179.782 177.584 0.130 0.000 1.181 132 A CA 1.910 54.013 52.037 0.110 0.000 0.620 132 A CB -0.475 18.604 19.000 0.131 0.000 0.819 132 A HN 0.411 nan 8.150 nan 0.000 0.442 133 M N 0.192 119.833 119.600 0.069 0.000 2.202 133 M HA -0.123 4.263 4.480 -0.156 0.000 0.262 133 M C 0.769 177.116 176.300 0.078 0.000 1.063 133 M CA 1.258 56.587 55.300 0.050 0.000 1.097 133 M CB -1.327 31.214 32.600 -0.098 0.000 1.382 133 M HN 0.310 nan 8.290 nan 0.000 0.413 134 D N -1.584 118.862 120.400 0.075 0.000 2.348 134 D HA -0.004 4.543 4.640 -0.156 0.000 0.211 134 D C 0.508 176.864 176.300 0.094 0.000 0.998 134 D CA 0.371 54.414 54.000 0.072 0.000 0.873 134 D CB -0.285 40.547 40.800 0.053 0.000 0.925 134 D HN 0.398 nan 8.370 nan 0.000 0.524 135 H N 0.983 120.080 119.070 0.045 0.000 2.548 135 H HA 0.134 4.597 4.556 -0.155 0.000 0.331 135 H C -1.418 173.935 175.328 0.042 0.000 1.093 135 H CA -1.384 54.690 56.048 0.042 0.000 1.367 135 H CB 1.643 31.432 29.762 0.045 0.000 1.455 135 H HN -0.189 nan 8.280 nan 0.000 0.519 136 P HA -0.063 nan 4.420 nan 0.000 0.237 136 P C 0.259 177.629 177.300 0.118 0.000 1.178 136 P CA 0.833 63.921 63.100 -0.020 0.000 0.766 136 P CB 0.423 32.058 31.700 -0.108 0.000 0.876 137 K N -0.660 119.981 120.400 0.401 0.000 2.353 137 K HA 0.176 4.402 4.320 -0.156 0.000 0.195 137 K C 0.841 177.542 176.600 0.168 0.000 1.031 137 K CA -0.330 56.120 56.287 0.272 0.000 1.079 137 K CB 0.288 32.966 32.500 0.296 0.000 0.857 137 K HN 0.229 nan 8.250 nan 0.000 0.535 138 L N 3.590 124.927 121.223 0.190 0.000 2.361 138 L HA 0.021 4.268 4.340 -0.156 0.000 0.278 138 L C -0.174 176.771 176.870 0.125 0.000 1.113 138 L CA 0.909 55.835 54.840 0.143 0.000 0.849 138 L CB 0.513 42.689 42.059 0.196 0.000 1.155 138 L HN 0.189 nan 8.230 nan 0.000 0.452 139 D N 4.059 124.513 120.400 0.091 0.000 2.539 139 D HA 0.136 4.682 4.640 -0.156 0.000 0.232 139 D C 0.223 176.571 176.300 0.080 0.000 1.256 139 D CA -0.257 53.747 54.000 0.006 0.000 0.810 139 D CB 0.432 41.206 40.800 -0.044 0.000 1.090 139 D HN 0.447 nan 8.370 nan 0.000 0.519 140 R N 0.312 120.928 120.500 0.193 0.000 2.535 140 R HA 0.574 4.820 4.340 -0.156 0.000 0.274 140 R C -1.814 174.519 176.300 0.055 0.000 1.090 140 R CA -0.574 55.581 56.100 0.091 0.000 0.930 140 R CB 1.431 31.591 30.300 -0.232 0.000 1.223 140 R HN -0.033 nan 8.270 nan 0.000 0.441 141 I N 5.110 125.688 120.570 0.013 0.000 2.410 141 I HA 0.323 4.400 4.170 -0.156 0.000 0.286 141 I C -0.430 175.660 176.117 -0.044 0.000 1.009 141 I CA -0.894 60.274 61.300 -0.220 0.000 1.111 141 I CB 1.914 39.406 38.000 -0.846 0.000 1.262 141 I HN 0.421 nan 8.210 nan 0.000 0.443 142 M N 5.993 125.607 119.600 0.022 0.000 2.151 142 M HA 0.450 4.836 4.480 -0.156 0.000 0.349 142 M C -0.014 176.393 176.300 0.178 0.000 1.284 142 M CA -0.354 55.046 55.300 0.167 0.000 1.173 142 M CB 0.490 33.238 32.600 0.247 0.000 1.469 142 M HN 0.556 nan 8.290 nan 0.000 0.439 143 A N 3.107 126.064 122.820 0.229 0.000 2.330 143 A HA 0.771 4.997 4.320 -0.156 0.000 0.327 143 A C -0.068 177.642 177.584 0.211 0.000 1.155 143 A CA -0.530 51.595 52.037 0.147 0.000 0.803 143 A CB 0.740 19.834 19.000 0.158 0.000 1.208 143 A HN 0.651 nan 8.150 nan 0.000 0.477 144 T N 3.955 118.579 114.554 0.118 0.000 2.743 144 T HA 0.444 4.700 4.350 -0.156 0.000 0.292 144 T C -0.089 174.479 174.700 -0.220 0.000 0.972 144 T CA -0.127 61.983 62.100 0.018 0.000 0.967 144 T CB 0.139 69.011 68.868 0.007 0.000 0.926 144 T HN 0.397 nan 8.240 nan 0.000 0.459 145 I N 4.323 124.722 120.570 -0.285 0.000 2.336 145 I HA 0.410 4.486 4.170 -0.156 0.000 0.292 145 I C 0.172 175.870 176.117 -0.698 0.000 0.991 145 I CA -1.087 59.909 61.300 -0.507 0.000 1.227 145 I CB 1.044 38.706 38.000 -0.564 0.000 1.366 145 I HN 0.598 nan 8.210 nan 0.000 0.466 146 I N 6.717 126.859 120.570 -0.714 0.000 2.328 146 I HA 0.159 4.236 4.170 -0.156 0.000 0.287 146 I C -0.568 175.218 176.117 -0.550 0.000 1.012 146 I CA -0.663 60.263 61.300 -0.624 0.000 1.195 146 I CB 0.757 38.271 38.000 -0.811 0.000 1.350 146 I HN 0.355 nan 8.210 nan 0.000 0.464 147 Y N 6.254 126.461 120.300 -0.155 0.000 2.851 147 Y HA 0.291 4.746 4.550 -0.157 0.000 0.369 147 Y C 0.407 176.254 175.900 -0.087 0.000 1.226 147 Y CA -0.221 57.810 58.100 -0.115 0.000 1.949 147 Y CB -0.282 38.130 38.460 -0.079 0.000 2.059 147 Y HN 0.421 nan 8.280 nan 0.000 0.420 148 K N 0.727 121.093 120.400 -0.057 0.000 2.580 148 K HA 0.135 4.362 4.320 -0.156 0.000 0.258 148 K C -1.640 174.907 176.600 -0.087 0.000 0.936 148 K CA -0.595 55.671 56.287 -0.034 0.000 0.852 148 K CB 1.024 33.499 32.500 -0.042 0.000 1.329 148 K HN 0.070 nan 8.250 nan 0.000 0.430 149 D N 5.287 125.680 120.400 -0.011 0.000 2.801 149 D HA 0.153 4.699 4.640 -0.156 0.000 0.232 149 D C -0.212 176.111 176.300 0.038 0.000 1.128 149 D CA -0.270 53.737 54.000 0.012 0.000 1.003 149 D CB -0.409 40.421 40.800 0.049 0.000 1.110 149 D HN 0.463 nan 8.370 nan 0.000 0.477 150 I N 2.088 122.649 120.570 -0.016 0.000 2.752 150 I HA -0.090 3.986 4.170 -0.156 0.000 0.289 150 I C 1.317 177.475 176.117 0.068 0.000 1.197 150 I CA 0.166 61.478 61.300 0.020 0.000 1.432 150 I CB 0.367 38.334 38.000 -0.055 0.000 1.359 150 I HN 0.320 nan 8.210 nan 0.000 0.571 151 H N 6.161 125.249 119.070 0.031 0.000 3.004 151 H HA 0.117 4.579 4.556 -0.156 0.000 0.316 151 H C -0.929 174.382 175.328 -0.027 0.000 1.014 151 H CA 0.134 56.202 56.048 0.032 0.000 1.454 151 H CB 0.606 30.391 29.762 0.039 0.000 1.472 151 H HN 0.603 nan 8.280 nan 0.000 0.571 152 C N 4.122 123.032 119.300 -0.651 0.000 2.994 152 C HA 0.110 4.476 4.460 -0.156 0.000 0.304 152 C C 0.423 175.004 174.990 -0.682 0.000 1.273 152 C CA -0.596 58.053 59.018 -0.614 0.000 1.537 152 C CB 1.738 29.081 27.740 -0.662 0.000 2.001 152 C HN 0.959 nan 8.230 nan 0.000 0.471 153 D N -0.283 119.855 120.400 -0.438 0.000 2.540 153 D HA 0.268 4.814 4.640 -0.156 0.000 0.229 153 D C -0.411 175.839 176.300 -0.082 0.000 1.250 153 D CA 0.135 54.045 54.000 -0.149 0.000 0.817 153 D CB 0.035 40.821 40.800 -0.023 0.000 1.060 153 D HN 0.217 nan 8.370 nan 0.000 0.508 154 V N 0.329 120.039 119.914 -0.339 0.000 2.656 154 V HA 0.602 4.629 4.120 -0.156 0.000 0.307 154 V C -1.045 174.827 176.094 -0.371 0.000 1.051 154 V CA -0.816 61.393 62.300 -0.151 0.000 0.893 154 V CB 1.713 33.475 31.823 -0.102 0.000 0.999 154 V HN -0.048 nan 8.190 nan 0.000 0.426 155 F N 2.200 122.192 119.950 0.071 0.000 2.565 155 F HA 0.569 5.002 4.527 -0.155 0.000 0.313 155 F C -0.249 175.649 175.800 0.163 0.000 1.091 155 F CA -0.720 57.354 58.000 0.124 0.000 0.915 155 F CB 1.913 40.965 39.000 0.087 0.000 1.208 155 F HN 0.459 nan 8.300 nan 0.000 0.453 156 F N 5.517 125.624 119.950 0.261 0.000 2.572 156 F HA 0.214 4.648 4.527 -0.155 0.000 0.370 156 F C -1.293 174.561 175.800 0.090 0.000 1.103 156 F CA -1.514 56.581 58.000 0.158 0.000 1.286 156 F CB 0.834 39.923 39.000 0.148 0.000 1.105 156 F HN 0.251 nan 8.300 nan 0.000 0.583 157 P HA 0.063 nan 4.420 nan 0.000 0.249 157 P C -0.660 176.515 177.300 -0.207 0.000 1.229 157 P CA 0.747 63.690 63.100 -0.261 0.000 0.788 157 P CB 0.352 31.876 31.700 -0.292 0.000 1.072 158 L N -0.489 120.631 121.223 -0.172 0.000 2.543 158 L HA 0.355 4.601 4.340 -0.156 0.000 0.265 158 L C -0.551 176.166 176.870 -0.254 0.000 0.945 158 L CA -0.651 54.075 54.840 -0.191 0.000 0.869 158 L CB 2.275 44.142 42.059 -0.319 0.000 1.294 158 L HN -0.378 nan 8.230 nan 0.000 0.405 159 K N 5.690 125.858 120.400 -0.386 0.000 2.278 159 K HA 0.108 4.335 4.320 -0.156 0.000 0.237 159 K C 0.619 177.039 176.600 -0.300 0.000 1.229 159 K CA -0.041 55.766 56.287 -0.800 0.000 1.155 159 K CB -0.227 31.928 32.500 -0.574 0.000 1.590 159 K HN 0.563 nan 8.250 nan 0.000 0.290 160 F N -0.410 119.298 119.950 -0.404 0.000 2.451 160 F HA -0.001 4.432 4.527 -0.157 0.000 0.299 160 F C 1.341 176.891 175.800 -0.417 0.000 1.101 160 F CA 0.260 57.939 58.000 -0.535 0.000 1.436 160 F CB -0.179 38.137 39.000 -1.139 0.000 1.074 160 F HN 0.057 nan 8.300 nan 0.000 0.553 161 R N 0.194 120.165 120.500 -0.881 0.000 2.300 161 R HA 0.096 4.343 4.340 -0.156 0.000 0.199 161 R C -0.408 175.859 176.300 -0.055 0.000 0.920 161 R CA 0.063 55.720 56.100 -0.738 0.000 1.046 161 R CB -0.347 29.456 30.300 -0.828 0.000 0.984 161 R HN 0.249 nan 8.270 nan 0.000 0.493 162 D N 0.627 121.067 120.400 0.067 0.000 2.312 162 D HA 0.037 4.584 4.640 -0.156 0.000 0.248 162 D C 0.818 177.229 176.300 0.184 0.000 1.086 162 D CA -0.200 53.888 54.000 0.147 0.000 0.948 162 D CB 1.053 41.936 40.800 0.139 0.000 1.162 162 D HN -0.211 nan 8.370 nan 0.000 0.446 163 K N 0.963 121.443 120.400 0.132 0.000 2.074 163 K HA -0.237 3.989 4.320 -0.156 0.000 0.209 163 K C 1.483 178.131 176.600 0.079 0.000 1.048 163 K CA 1.635 57.988 56.287 0.110 0.000 0.926 163 K CB 0.051 32.592 32.500 0.068 0.000 0.713 163 K HN 0.585 nan 8.250 nan 0.000 0.444 164 E N -1.278 118.929 120.200 0.011 0.000 2.267 164 E HA -0.209 4.047 4.350 -0.156 0.000 0.197 164 E C 1.016 177.474 176.600 -0.236 0.000 0.998 164 E CA 1.184 57.491 56.400 -0.155 0.000 0.830 164 E CB -0.284 29.255 29.700 -0.267 0.000 0.751 164 E HN 0.533 nan 8.360 nan 0.000 0.491 165 W N 1.188 122.567 121.300 0.132 0.000 3.005 165 W HA 0.192 4.760 4.660 -0.154 0.000 0.374 165 W C 1.736 178.425 176.519 0.283 0.000 1.076 165 W CA 0.137 57.614 57.345 0.220 0.000 1.794 165 W CB 0.880 30.498 29.460 0.263 0.000 1.113 165 W HN 0.117 nan 8.180 nan 0.000 0.584 166 S N -1.116 114.814 115.700 0.384 0.000 2.562 166 S HA -0.108 4.268 4.470 -0.156 0.000 0.221 166 S C 1.748 176.517 174.600 0.281 0.000 0.975 166 S CA 0.893 59.316 58.200 0.371 0.000 0.918 166 S CB -0.451 62.914 63.200 0.275 0.000 0.772 166 S HN 0.128 nan 8.310 nan 0.000 0.531 167 S N 0.553 116.383 115.700 0.217 0.000 2.501 167 S HA 0.166 4.542 4.470 -0.156 0.000 0.220 167 S C 1.512 176.206 174.600 0.157 0.000 0.997 167 S CA 0.360 58.648 58.200 0.147 0.000 0.919 167 S CB -0.311 62.940 63.200 0.086 0.000 0.778 167 S HN 0.337 nan 8.310 nan 0.000 0.523 168 V N -0.522 119.541 119.914 0.248 0.000 2.492 168 V HA 0.249 4.276 4.120 -0.156 0.000 0.241 168 V C 0.352 176.441 176.094 -0.008 0.000 1.041 168 V CA 0.324 62.701 62.300 0.127 0.000 1.057 168 V CB -0.336 31.659 31.823 0.286 0.000 0.711 168 V HN 0.557 nan 8.190 nan 0.000 0.468 169 W N 1.170 122.679 121.300 0.348 0.000 2.429 169 W HA 0.565 5.130 4.660 -0.159 0.000 0.314 169 W C -0.101 176.739 176.519 0.534 0.000 1.062 169 W CA -0.563 57.030 57.345 0.415 0.000 1.211 169 W CB 1.073 30.797 29.460 0.440 0.000 1.305 169 W HN -0.181 nan 8.180 nan 0.000 0.476 170 K N 3.066 123.831 120.400 0.609 0.000 2.324 170 K HA 0.333 4.559 4.320 -0.156 0.000 0.253 170 K C -0.737 175.861 176.600 -0.004 0.000 0.932 170 K CA -1.271 55.179 56.287 0.272 0.000 0.799 170 K CB 2.283 34.853 32.500 0.117 0.000 1.154 170 K HN 0.412 nan 8.250 nan 0.000 0.425 171 K N 2.736 122.785 120.400 -0.585 0.000 2.234 171 K HA 0.106 4.332 4.320 -0.156 0.000 0.282 171 K C -0.320 176.026 176.600 -0.422 0.000 1.039 171 K CA -0.257 55.412 56.287 -1.030 0.000 0.928 171 K CB 0.766 32.430 32.500 -1.393 0.000 1.039 171 K HN 0.384 nan 8.250 nan 0.000 0.470 172 E N 3.209 123.229 120.200 -0.300 0.000 2.318 172 E HA 0.119 4.376 4.350 -0.156 0.000 0.265 172 E C -0.518 176.024 176.600 -0.097 0.000 1.069 172 E CA -0.518 55.799 56.400 -0.138 0.000 0.893 172 E CB 1.041 30.690 29.700 -0.085 0.000 1.076 172 E HN 0.480 nan 8.360 nan 0.000 0.414 173 K N 0.704 121.074 120.400 -0.049 0.000 2.440 173 K HA -0.076 4.150 4.320 -0.156 0.000 0.270 173 K C 1.065 177.657 176.600 -0.012 0.000 0.980 173 K CA 0.162 56.440 56.287 -0.015 0.000 0.953 173 K CB 0.273 32.769 32.500 -0.007 0.000 0.925 173 K HN 0.493 nan 8.250 nan 0.000 0.497 174 H N 1.292 120.275 119.070 -0.146 0.000 2.389 174 H HA -0.129 4.336 4.556 -0.151 0.000 0.299 174 H C 1.821 177.065 175.328 -0.140 0.000 1.081 174 H CA 2.302 58.213 56.048 -0.229 0.000 1.345 174 H CB 0.109 29.444 29.762 -0.712 0.000 1.393 174 H HN 0.723 nan 8.280 nan 0.000 0.520 175 S N -0.164 115.491 115.700 -0.074 0.000 2.387 175 S HA -0.196 4.181 4.470 -0.156 0.000 0.230 175 S C 1.695 176.252 174.600 -0.071 0.000 1.035 175 S CA 1.549 59.706 58.200 -0.070 0.000 1.014 175 S CB -0.189 63.003 63.200 -0.013 0.000 0.836 175 S HN 0.460 nan 8.310 nan 0.000 0.466 176 D N 1.460 121.834 120.400 -0.044 0.000 2.183 176 D HA 0.054 4.600 4.640 -0.156 0.000 0.203 176 D C 1.926 178.239 176.300 0.021 0.000 0.969 176 D CA 0.710 54.710 54.000 -0.000 0.000 0.842 176 D CB -0.457 40.348 40.800 0.007 0.000 0.957 176 D HN 0.400 nan 8.370 nan 0.000 0.484 177 L N 1.064 122.258 121.223 -0.047 0.000 1.989 177 L HA -0.216 4.030 4.340 -0.156 0.000 0.211 177 L C 2.099 178.944 176.870 -0.042 0.000 1.071 177 L CA 1.638 56.464 54.840 -0.024 0.000 0.749 177 L CB -0.111 41.890 42.059 -0.096 0.000 0.890 177 L HN -0.059 nan 8.230 nan 0.000 0.431 178 E N -0.767 119.304 120.200 -0.214 0.000 2.085 178 E HA -0.246 4.010 4.350 -0.156 0.000 0.194 178 E C 2.230 178.771 176.600 -0.098 0.000 0.994 178 E CA 1.382 57.676 56.400 -0.177 0.000 0.801 178 E CB -0.135 29.443 29.700 -0.203 0.000 0.743 178 E HN 0.491 nan 8.360 nan 0.000 0.453 179 S N 0.102 115.779 115.700 -0.037 0.000 2.351 179 S HA -0.219 4.158 4.470 -0.156 0.000 0.220 179 S C 1.566 176.194 174.600 0.046 0.000 1.035 179 S CA 1.495 59.699 58.200 0.006 0.000 1.031 179 S CB -0.431 62.797 63.200 0.047 0.000 0.928 179 S HN 0.487 nan 8.310 nan 0.000 0.433 180 W N 1.552 122.827 121.300 -0.042 0.000 2.318 180 W HA -0.120 4.457 4.660 -0.139 0.000 0.313 180 W C 1.980 178.500 176.519 0.001 0.000 1.221 180 W CA 1.641 58.992 57.345 0.011 0.000 1.266 180 W CB -0.583 28.892 29.460 0.025 0.000 1.150 180 W HN 0.117 nan 8.180 nan 0.000 0.496 181 V N 1.080 121.016 119.914 0.035 0.000 3.573 181 V HA 0.117 4.143 4.120 -0.156 0.000 0.270 181 V C 1.640 177.223 176.094 -0.851 0.000 1.221 181 V CA 1.185 63.328 62.300 -0.262 0.000 1.163 181 V CB -1.050 30.704 31.823 -0.116 0.000 0.847 181 V HN 0.473 nan 8.190 nan 0.000 0.468 182 G N 2.177 110.581 108.800 -0.660 0.000 2.321 182 G HA2 -0.276 3.591 3.960 -0.156 0.000 0.287 182 G HA3 -0.276 3.591 3.960 -0.156 0.000 0.287 182 G C 0.336 174.857 174.900 -0.632 0.000 1.018 182 G CA 1.062 45.701 45.100 -0.768 0.000 0.855 182 G HN 0.890 nan 8.290 nan 0.000 0.507 183 T N -4.543 109.775 114.554 -0.395 0.000 2.739 183 T HA 0.626 4.882 4.350 -0.156 0.000 0.303 183 T C -0.373 174.256 174.700 -0.119 0.000 1.389 183 T CA -0.727 61.245 62.100 -0.213 0.000 1.001 183 T CB 1.546 70.309 68.868 -0.175 0.000 1.436 183 T HN 0.307 nan 8.240 nan 0.000 0.500 184 K N 0.558 120.929 120.400 -0.050 0.000 2.484 184 K HA 0.490 4.716 4.320 -0.156 0.000 0.280 184 K C -0.874 175.761 176.600 0.058 0.000 1.013 184 K CA 0.099 56.396 56.287 0.016 0.000 1.029 184 K CB -0.022 32.502 32.500 0.041 0.000 0.902 184 K HN 0.556 nan 8.250 nan 0.000 0.481 185 V N 7.047 127.044 119.914 0.137 0.000 2.656 185 V HA 0.413 4.439 4.120 -0.156 0.000 0.307 185 V C -2.255 174.077 176.094 0.398 0.000 1.051 185 V CA -2.057 60.383 62.300 0.234 0.000 0.893 185 V CB 1.808 33.744 31.823 0.188 0.000 0.999 185 V HN 0.832 nan 8.190 nan 0.000 0.426 186 P HA 0.098 nan 4.420 nan 0.000 0.268 186 P C -0.699 176.745 177.300 0.239 0.000 1.204 186 P CA 0.251 63.508 63.100 0.261 0.000 0.768 186 P CB 0.393 32.213 31.700 0.200 0.000 0.842 187 H N 1.196 120.185 119.070 -0.135 0.000 2.472 187 H HA 0.423 4.887 4.556 -0.154 0.000 0.335 187 H C 0.948 176.128 175.328 -0.247 0.000 1.136 187 H CA 0.157 55.925 56.048 -0.467 0.000 1.264 187 H CB 0.878 30.242 29.762 -0.664 0.000 1.486 187 H HN 0.776 nan 8.280 nan 0.000 0.517 188 G N 2.768 111.377 108.800 -0.318 0.000 2.698 188 G HA2 -0.261 3.605 3.960 -0.156 0.000 0.233 188 G HA3 -0.261 3.605 3.960 -0.156 0.000 0.233 188 G C -0.887 173.890 174.900 -0.205 0.000 1.352 188 G CA -0.381 44.534 45.100 -0.308 0.000 0.879 188 G HN 0.682 nan 8.290 nan 0.000 0.567 189 K N -0.481 119.793 120.400 -0.209 0.000 2.326 189 K HA 0.501 4.727 4.320 -0.156 0.000 0.275 189 K C 0.089 176.511 176.600 -0.297 0.000 1.018 189 K CA 0.091 56.248 56.287 -0.217 0.000 0.962 189 K CB 0.918 33.303 32.500 -0.192 0.000 0.953 189 K HN 0.397 nan 8.250 nan 0.000 0.475 190 I N 1.875 122.151 120.570 -0.489 0.000 2.474 190 I HA 0.135 4.212 4.170 -0.156 0.000 0.294 190 I C -0.496 175.260 176.117 -0.602 0.000 1.005 190 I CA -0.724 60.212 61.300 -0.607 0.000 1.113 190 I CB 1.935 39.366 38.000 -0.947 0.000 1.289 190 I HN 0.577 nan 8.210 nan 0.000 0.436 191 N N 4.523 123.017 118.700 -0.343 0.000 2.518 191 N HA 0.309 4.955 4.740 -0.156 0.000 0.254 191 N C -1.197 174.246 175.510 -0.112 0.000 0.979 191 N CA -0.394 52.536 53.050 -0.199 0.000 0.930 191 N CB 1.039 39.456 38.487 -0.116 0.000 1.152 191 N HN 0.532 nan 8.380 nan 0.000 0.505 192 E N 1.869 122.067 120.200 -0.003 0.000 2.207 192 E HA 0.187 4.444 4.350 -0.156 0.000 0.270 192 E C -0.955 175.640 176.600 -0.009 0.000 0.927 192 E CA -0.756 55.689 56.400 0.074 0.000 0.799 192 E CB 0.994 30.843 29.700 0.248 0.000 1.172 192 E HN 0.575 nan 8.360 nan 0.000 0.404 193 D N 2.080 122.433 120.400 -0.079 0.000 2.779 193 D HA -0.225 4.321 4.640 -0.156 0.000 0.223 193 D C 0.793 176.808 176.300 -0.475 0.000 1.227 193 D CA 1.295 55.159 54.000 -0.226 0.000 0.653 193 D CB -0.975 39.696 40.800 -0.214 0.000 0.973 193 D HN 0.876 nan 8.370 nan 0.000 0.402 194 G N -0.809 107.822 108.800 -0.282 0.000 2.196 194 G HA2 -0.359 3.507 3.960 -0.156 0.000 0.268 194 G HA3 -0.359 3.507 3.960 -0.156 0.000 0.268 194 G C 0.284 175.095 174.900 -0.148 0.000 0.975 194 G CA 0.330 45.281 45.100 -0.249 0.000 0.648 194 G HN 0.557 nan 8.290 nan 0.000 0.538 195 F N 1.031 121.013 119.950 0.053 0.000 2.427 195 F HA 0.467 4.899 4.527 -0.159 0.000 0.346 195 F C 0.193 176.013 175.800 0.033 0.000 1.120 195 F CA -1.410 56.626 58.000 0.060 0.000 1.033 195 F CB 1.304 40.352 39.000 0.079 0.000 1.126 195 F HN -0.167 nan 8.300 nan 0.000 0.462 196 D N 2.515 123.037 120.400 0.203 0.000 2.345 196 D HA 0.235 4.781 4.640 -0.156 0.000 0.247 196 D C -0.720 175.693 176.300 0.189 0.000 1.108 196 D CA 0.451 54.501 54.000 0.083 0.000 0.894 196 D CB 1.042 41.880 40.800 0.063 0.000 1.203 196 D HN 0.460 nan 8.370 nan 0.000 0.430 197 Y N -1.376 118.918 120.300 -0.011 0.000 2.625 197 Y HA 0.622 5.075 4.550 -0.162 0.000 0.338 197 Y C -1.065 174.676 175.900 -0.265 0.000 1.123 197 Y CA -1.251 56.723 58.100 -0.210 0.000 1.046 197 Y CB 1.206 39.441 38.460 -0.375 0.000 1.299 197 Y HN 0.380 nan 8.280 nan 0.000 0.464 198 E N 1.020 121.136 120.200 -0.141 0.000 2.392 198 E HA 0.517 4.773 4.350 -0.156 0.000 0.279 198 E C -2.177 174.255 176.600 -0.280 0.000 0.964 198 E CA -0.920 55.317 56.400 -0.272 0.000 0.777 198 E CB 1.885 31.577 29.700 -0.012 0.000 1.249 198 E HN 0.399 nan 8.360 nan 0.000 0.449 199 F N 1.263 121.236 119.950 0.039 0.000 2.410 199 F HA 0.403 4.854 4.527 -0.128 0.000 0.348 199 F C 0.461 176.342 175.800 0.136 0.000 1.106 199 F CA -0.284 57.708 58.000 -0.013 0.000 1.163 199 F CB 1.079 39.938 39.000 -0.235 0.000 1.129 199 F HN 0.405 nan 8.300 nan 0.000 0.516 200 E N 2.859 123.281 120.200 0.370 0.000 2.312 200 E HA 0.552 4.809 4.350 -0.156 0.000 0.267 200 E C -1.121 175.678 176.600 0.331 0.000 0.894 200 E CA -1.111 55.481 56.400 0.321 0.000 0.773 200 E CB 3.162 33.122 29.700 0.434 0.000 1.241 200 E HN 0.600 nan 8.360 nan 0.000 0.432 201 M N 2.199 121.905 119.600 0.177 0.000 2.259 201 M HA 0.465 4.851 4.480 -0.156 0.000 0.304 201 M C -2.159 174.176 176.300 0.059 0.000 1.019 201 M CA -0.485 54.906 55.300 0.153 0.000 0.922 201 M CB 1.229 33.856 32.600 0.046 0.000 1.600 201 M HN 0.508 nan 8.290 nan 0.000 0.433 202 W N 2.620 123.964 121.300 0.073 0.000 2.761 202 W HA 0.736 5.300 4.660 -0.159 0.000 0.340 202 W C -0.428 176.252 176.519 0.270 0.000 1.072 202 W CA -0.046 57.419 57.345 0.200 0.000 1.215 202 W CB 2.159 31.769 29.460 0.249 0.000 1.420 202 W HN 0.706 nan 8.180 nan 0.000 0.519 203 T N -0.380 114.471 114.554 0.495 0.000 2.883 203 T HA 0.909 5.165 4.350 -0.156 0.000 0.296 203 T C -0.853 173.853 174.700 0.011 0.000 1.117 203 T CA -1.324 60.938 62.100 0.271 0.000 1.006 203 T CB 2.395 71.284 68.868 0.036 0.000 1.191 203 T HN 0.571 nan 8.240 nan 0.000 0.508 204 R N 0.100 120.351 120.500 -0.414 0.000 2.771 204 R HA 0.694 4.940 4.340 -0.156 0.000 0.274 204 R C -1.690 174.412 176.300 -0.329 0.000 0.987 204 R CA -0.949 54.799 56.100 -0.587 0.000 0.908 204 R CB 0.928 30.436 30.300 -1.319 0.000 1.213 204 R HN 0.400 nan 8.270 nan 0.000 0.468 205 D N 1.895 122.161 120.400 -0.224 0.000 2.389 205 D HA 0.115 4.662 4.640 -0.156 0.000 0.247 205 D C 0.236 176.458 176.300 -0.129 0.000 1.128 205 D CA -0.088 53.833 54.000 -0.130 0.000 0.884 205 D CB 0.732 41.483 40.800 -0.082 0.000 1.194 205 D HN 0.174 nan 8.370 nan 0.000 0.441 206 L N 0.000 121.173 121.223 -0.083 0.000 2.949 206 L HA 0.000 4.246 4.340 -0.156 0.000 0.249 206 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 206 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502