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 3nzb_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 0.000 176.222 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 N N 0.295 118.925 118.700 -0.116 0.000 1.952 2 N HA 0.117 4.776 4.740 -0.134 0.000 0.231 2 N C -0.306 175.227 175.510 0.038 0.000 1.378 2 N CA 0.396 53.431 53.050 -0.025 0.000 0.828 2 N CB 0.657 39.203 38.487 0.098 0.000 1.097 2 N HN 0.372 nan 8.380 nan 0.000 0.476 3 Q N 1.745 121.532 119.800 -0.021 0.000 2.579 3 Q HA 0.195 4.455 4.340 -0.134 0.000 0.344 3 Q C 0.236 176.218 176.000 -0.030 0.000 0.997 3 Q CA -0.073 55.751 55.803 0.035 0.000 0.991 3 Q CB 0.317 29.077 28.738 0.037 0.000 1.279 3 Q HN 0.227 nan 8.270 nan 0.000 0.420 4 Q N 0.126 119.845 119.800 -0.135 0.000 2.182 4 Q HA 0.357 4.617 4.340 -0.134 0.000 0.270 4 Q C -0.772 175.218 176.000 -0.016 0.000 0.861 4 Q CA -0.117 55.602 55.803 -0.141 0.000 1.098 4 Q CB 0.490 29.070 28.738 -0.264 0.000 1.188 4 Q HN 0.126 nan 8.270 nan 0.000 0.464 5 K N -0.064 120.403 120.400 0.112 0.000 2.587 5 K HA 0.388 4.628 4.320 -0.134 0.000 0.276 5 K C -1.002 175.653 176.600 0.091 0.000 0.956 5 K CA -0.509 55.839 56.287 0.101 0.000 0.857 5 K CB 1.864 34.444 32.500 0.133 0.000 1.431 5 K HN -0.012 nan 8.250 nan 0.000 0.420 6 S N 1.248 116.988 115.700 0.066 0.000 2.576 6 S HA 0.243 4.633 4.470 -0.134 0.000 0.272 6 S C -0.049 174.560 174.600 0.015 0.000 1.352 6 S CA -0.346 57.886 58.200 0.053 0.000 1.021 6 S CB 0.156 63.389 63.200 0.055 0.000 0.887 6 S HN 0.264 nan 8.310 nan 0.000 0.542 7 L N 1.598 122.820 121.223 -0.002 0.000 2.334 7 L HA 0.537 4.797 4.340 -0.134 0.000 0.272 7 L C 0.071 176.920 176.870 -0.035 0.000 1.020 7 L CA -0.616 54.195 54.840 -0.048 0.000 0.812 7 L CB 1.582 43.599 42.059 -0.071 0.000 1.264 7 L HN 0.477 nan 8.230 nan 0.000 0.439 8 T N 2.655 117.153 114.554 -0.094 0.000 2.824 8 T HA 0.498 4.768 4.350 -0.134 0.000 0.282 8 T C -0.623 174.146 174.700 0.116 0.000 0.993 8 T CA -0.410 61.661 62.100 -0.048 0.000 0.967 8 T CB 1.872 70.641 68.868 -0.164 0.000 0.960 8 T HN 0.344 nan 8.240 nan 0.000 0.441 9 L N 4.198 125.510 121.223 0.149 0.000 2.307 9 L HA 0.766 5.025 4.340 -0.134 0.000 0.282 9 L C -0.903 176.118 176.870 0.252 0.000 1.051 9 L CA -0.812 54.170 54.840 0.238 0.000 0.804 9 L CB 0.871 42.991 42.059 0.102 0.000 1.197 9 L HN 0.689 nan 8.230 nan 0.000 0.431 10 I N 5.350 126.149 120.570 0.381 0.000 2.498 10 I HA 0.673 4.763 4.170 -0.134 0.000 0.290 10 I C -1.690 174.629 176.117 0.337 0.000 1.032 10 I CA -0.525 60.975 61.300 0.334 0.000 1.073 10 I CB 1.951 40.183 38.000 0.388 0.000 1.251 10 I HN 0.463 nan 8.210 nan 0.000 0.426 11 V N 6.582 126.607 119.914 0.185 0.000 3.077 11 V HA 0.847 4.887 4.120 -0.134 0.000 0.299 11 V C -1.220 174.924 176.094 0.083 0.000 1.276 11 V CA -0.172 62.200 62.300 0.121 0.000 0.993 11 V CB 2.109 33.804 31.823 -0.213 0.000 1.076 11 V HN 0.897 nan 8.190 nan 0.000 0.434 12 A N 6.865 129.756 122.820 0.118 0.000 2.303 12 A HA 0.954 5.193 4.320 -0.134 0.000 0.320 12 A C -0.863 176.736 177.584 0.024 0.000 1.192 12 A CA -0.465 51.579 52.037 0.012 0.000 0.821 12 A CB 0.934 19.955 19.000 0.035 0.000 1.188 12 A HN 1.740 nan 8.150 nan 0.000 0.492 13 L N 0.580 121.684 121.223 -0.198 0.000 2.466 13 L HA 0.858 5.118 4.340 -0.134 0.000 0.258 13 L C -0.051 176.609 176.870 -0.351 0.000 0.973 13 L CA -0.722 54.023 54.840 -0.158 0.000 0.826 13 L CB 1.817 43.779 42.059 -0.162 0.000 1.372 13 L HN 0.687 nan 8.230 nan 0.000 0.409 14 T N -2.470 111.937 114.554 -0.244 0.000 2.754 14 T HA 0.189 4.459 4.350 -0.134 0.000 0.286 14 T C 1.304 175.775 174.700 -0.383 0.000 0.997 14 T CA 0.278 62.196 62.100 -0.304 0.000 0.982 14 T CB 0.891 69.673 68.868 -0.144 0.000 1.027 14 T HN 0.893 nan 8.240 nan 0.000 0.529 15 T N -1.512 112.840 114.554 -0.337 0.000 3.025 15 T HA -0.025 4.245 4.350 -0.134 0.000 0.270 15 T C 1.533 176.080 174.700 -0.255 0.000 1.126 15 T CA 0.782 62.684 62.100 -0.331 0.000 1.105 15 T CB -0.480 68.299 68.868 -0.147 0.000 0.884 15 T HN 0.501 nan 8.240 nan 0.000 0.522 16 S N 0.366 116.008 115.700 -0.097 0.000 2.572 16 S HA 0.336 4.726 4.470 -0.134 0.000 0.228 16 S C -0.309 174.503 174.600 0.352 0.000 0.963 16 S CA -0.759 57.517 58.200 0.127 0.000 0.939 16 S CB -0.531 62.786 63.200 0.195 0.000 0.804 16 S HN 0.612 nan 8.310 nan 0.000 0.480 17 Y N -0.763 119.592 120.300 0.092 0.000 4.879 17 Y HA -0.226 4.244 4.550 -0.134 0.000 0.247 17 Y C 1.068 177.116 175.900 0.247 0.000 0.985 17 Y CA 0.258 58.453 58.100 0.159 0.000 2.000 17 Y CB -2.099 36.486 38.460 0.209 0.000 1.519 17 Y HN 0.369 nan 8.280 nan 0.000 0.613 18 G N 1.358 110.270 108.800 0.186 0.000 2.313 18 G HA2 0.384 4.264 3.960 -0.134 0.000 0.250 18 G HA3 0.384 4.264 3.960 -0.134 0.000 0.250 18 G C 0.992 175.863 174.900 -0.048 0.000 1.281 18 G CA 0.208 45.179 45.100 -0.215 0.000 0.917 18 G HN 0.734 nan 8.290 nan 0.000 0.501 19 I N 0.386 120.878 120.570 -0.129 0.000 4.456 19 I HA 0.546 4.635 4.170 -0.134 0.000 0.329 19 I C 0.724 176.728 176.117 -0.188 0.000 1.313 19 I CA -0.132 61.194 61.300 0.042 0.000 1.205 19 I CB 0.872 38.990 38.000 0.196 0.000 1.179 19 I HN 0.550 nan 8.210 nan 0.000 0.419 20 G N 1.271 109.880 108.800 -0.319 0.000 2.673 20 G HA2 0.665 4.545 3.960 -0.134 0.000 0.292 20 G HA3 0.665 4.545 3.960 -0.134 0.000 0.292 20 G C -1.914 172.779 174.900 -0.345 0.000 1.450 20 G CA -0.809 44.084 45.100 -0.346 0.000 0.837 20 G HN 0.208 nan 8.290 nan 0.000 0.505 21 R N 0.148 120.471 120.500 -0.295 0.000 2.535 21 R HA 0.495 4.755 4.340 -0.134 0.000 0.274 21 R C -0.147 176.065 176.300 -0.147 0.000 1.090 21 R CA -0.066 55.906 56.100 -0.213 0.000 0.930 21 R CB 1.284 31.466 30.300 -0.197 0.000 1.223 21 R HN 1.024 nan 8.270 nan 0.000 0.441 22 S N 2.677 118.324 115.700 -0.089 0.000 3.559 22 S HA -0.219 4.170 4.470 -0.134 0.000 0.369 22 S C 0.168 174.725 174.600 -0.073 0.000 0.987 22 S CA 1.336 59.502 58.200 -0.056 0.000 1.187 22 S CB -1.479 61.699 63.200 -0.037 0.000 0.914 22 S HN 1.090 nan 8.310 nan 0.000 0.480 23 N N -0.652 117.998 118.700 -0.083 0.000 2.693 23 N HA -0.288 4.372 4.740 -0.134 0.000 0.249 23 N C 0.056 175.499 175.510 -0.113 0.000 1.119 23 N CA 0.949 53.947 53.050 -0.086 0.000 0.717 23 N CB -0.674 37.780 38.487 -0.056 0.000 1.071 23 N HN 0.989 nan 8.380 nan 0.000 0.555 24 S N -1.425 114.182 115.700 -0.156 0.000 2.880 24 S HA 0.682 5.072 4.470 -0.134 0.000 0.308 24 S C -0.555 173.857 174.600 -0.312 0.000 1.195 24 S CA -1.093 56.990 58.200 -0.196 0.000 0.866 24 S CB 1.387 64.487 63.200 -0.166 0.000 1.254 24 S HN 0.112 nan 8.310 nan 0.000 0.571 25 L N 2.038 123.017 121.223 -0.407 0.000 2.326 25 L HA 0.489 4.749 4.340 -0.134 0.000 0.278 25 L C -1.940 174.452 176.870 -0.796 0.000 1.092 25 L CA -1.764 52.617 54.840 -0.765 0.000 0.810 25 L CB 1.083 42.642 42.059 -0.834 0.000 1.153 25 L HN 0.593 nan 8.230 nan 0.000 0.439 26 P HA 0.175 nan 4.420 nan 0.000 0.228 26 P C -1.570 175.592 177.300 -0.229 0.000 1.873 26 P CA -0.182 62.631 63.100 -0.478 0.000 1.033 26 P CB -0.255 31.269 31.700 -0.293 0.000 1.707 27 W N 0.125 121.426 121.300 0.001 0.000 3.042 27 W HA 0.584 5.163 4.660 -0.135 0.000 0.342 27 W C -1.111 175.442 176.519 0.056 0.000 1.240 27 W CA -1.289 56.115 57.345 0.098 0.000 1.166 27 W CB 0.753 30.270 29.460 0.095 0.000 1.469 27 W HN -0.192 nan 8.180 nan 0.000 0.579 28 K N 1.821 122.447 120.400 0.377 0.000 2.579 28 K HA 0.599 4.839 4.320 -0.134 0.000 0.225 28 K C -1.445 175.289 176.600 0.224 0.000 0.992 28 K CA -0.658 55.759 56.287 0.216 0.000 1.018 28 K CB 0.920 33.496 32.500 0.127 0.000 1.249 28 K HN 0.356 nan 8.250 nan 0.000 0.489 29 L N 3.807 125.170 121.223 0.232 0.000 2.433 29 L HA 0.267 4.526 4.340 -0.134 0.000 0.256 29 L C 1.194 178.140 176.870 0.126 0.000 1.063 29 L CA -0.201 54.733 54.840 0.158 0.000 0.922 29 L CB 1.132 43.207 42.059 0.028 0.000 1.238 29 L HN 0.688 nan 8.230 nan 0.000 0.466 30 K N 1.381 121.850 120.400 0.115 0.000 2.097 30 K HA -0.135 4.105 4.320 -0.134 0.000 0.206 30 K C 1.356 178.035 176.600 0.131 0.000 1.049 30 K CA 1.184 57.527 56.287 0.093 0.000 0.933 30 K CB 0.478 33.021 32.500 0.072 0.000 0.717 30 K HN 0.262 nan 8.250 nan 0.000 0.442 31 K N 1.025 121.535 120.400 0.184 0.000 2.097 31 K HA -0.124 4.115 4.320 -0.134 0.000 0.205 31 K C 1.986 178.786 176.600 0.333 0.000 1.050 31 K CA 0.965 57.401 56.287 0.249 0.000 0.938 31 K CB -0.269 32.399 32.500 0.280 0.000 0.718 31 K HN 0.264 nan 8.250 nan 0.000 0.442 32 E N 1.317 121.696 120.200 0.298 0.000 2.077 32 E HA -0.090 4.179 4.350 -0.134 0.000 0.193 32 E C 2.073 178.839 176.600 0.276 0.000 0.989 32 E CA 0.765 57.325 56.400 0.265 0.000 0.800 32 E CB -0.086 29.522 29.700 -0.154 0.000 0.746 32 E HN 0.278 nan 8.360 nan 0.000 0.452 33 I N 1.145 121.822 120.570 0.177 0.000 2.286 33 I HA -0.286 3.804 4.170 -0.134 0.000 0.248 33 I C 2.620 178.860 176.117 0.205 0.000 1.115 33 I CA 1.393 62.790 61.300 0.162 0.000 1.392 33 I CB -0.403 37.614 38.000 0.027 0.000 1.065 33 I HN 0.114 nan 8.210 nan 0.000 0.418 34 S N 0.348 116.147 115.700 0.165 0.000 2.402 34 S HA -0.274 4.115 4.470 -0.134 0.000 0.229 34 S C 2.140 176.810 174.600 0.116 0.000 1.021 34 S CA 0.899 59.171 58.200 0.121 0.000 0.974 34 S CB -0.863 62.400 63.200 0.106 0.000 0.800 34 S HN 0.547 nan 8.310 nan 0.000 0.484 35 Y N 1.771 122.094 120.300 0.038 0.000 2.145 35 Y HA -0.115 4.357 4.550 -0.129 0.000 0.286 35 Y C 2.046 177.910 175.900 -0.060 0.000 1.145 35 Y CA 1.771 59.812 58.100 -0.099 0.000 1.148 35 Y CB -0.857 37.418 38.460 -0.309 0.000 0.981 35 Y HN 0.325 nan 8.280 nan 0.000 0.507 36 F N 1.184 121.118 119.950 -0.027 0.000 2.120 36 F HA -0.229 4.224 4.527 -0.122 0.000 0.300 36 F C 2.387 178.056 175.800 -0.218 0.000 1.095 36 F CA 2.402 60.324 58.000 -0.130 0.000 1.249 36 F CB -0.575 38.429 39.000 0.006 0.000 0.995 36 F HN -0.009 nan 8.300 nan 0.000 0.480 37 K N 0.294 120.575 120.400 -0.198 0.000 2.026 37 K HA -0.245 3.994 4.320 -0.134 0.000 0.208 37 K C 2.526 178.928 176.600 -0.330 0.000 1.048 37 K CA 1.614 57.720 56.287 -0.301 0.000 0.929 37 K CB -0.324 32.134 32.500 -0.069 0.000 0.713 37 K HN 0.298 nan 8.250 nan 0.000 0.439 38 R N 0.375 120.716 120.500 -0.265 0.000 2.083 38 R HA -0.131 4.129 4.340 -0.134 0.000 0.237 38 R C 2.023 178.129 176.300 -0.323 0.000 1.137 38 R CA 1.688 57.642 56.100 -0.242 0.000 0.951 38 R CB -0.266 29.901 30.300 -0.222 0.000 0.851 38 R HN 0.053 nan 8.270 nan 0.000 0.434 39 V N 0.952 120.546 119.914 -0.533 0.000 2.307 39 V HA -0.222 3.817 4.120 -0.134 0.000 0.245 39 V C 2.484 178.230 176.094 -0.580 0.000 1.045 39 V CA 2.278 64.271 62.300 -0.511 0.000 1.024 39 V CB -0.752 30.682 31.823 -0.649 0.000 0.651 39 V HN 0.694 nan 8.190 nan 0.000 0.449 40 T N -2.856 111.171 114.554 -0.877 0.000 3.007 40 T HA -0.096 4.173 4.350 -0.134 0.000 0.270 40 T C 1.665 176.075 174.700 -0.483 0.000 1.107 40 T CA 1.555 63.021 62.100 -1.057 0.000 1.118 40 T CB -0.155 68.015 68.868 -1.163 0.000 0.889 40 T HN 0.403 nan 8.240 nan 0.000 0.506 41 S N 0.161 115.670 115.700 -0.318 0.000 2.497 41 S HA 0.322 4.712 4.470 -0.134 0.000 0.218 41 S C 0.177 174.726 174.600 -0.085 0.000 1.023 41 S CA -0.788 57.314 58.200 -0.163 0.000 0.913 41 S CB -0.274 62.842 63.200 -0.141 0.000 0.800 41 S HN 0.593 nan 8.310 nan 0.000 0.505 42 F N 3.946 123.779 119.950 -0.194 0.000 2.557 42 F HA 0.311 4.805 4.527 -0.055 0.000 0.384 42 F C -0.530 175.189 175.800 -0.135 0.000 1.057 42 F CA -0.203 57.699 58.000 -0.164 0.000 1.169 42 F CB 0.251 39.135 39.000 -0.193 0.000 1.070 42 F HN -0.199 nan 8.300 nan 0.000 0.554 43 V N 8.202 127.555 119.914 -0.935 0.000 2.588 43 V HA 0.343 4.382 4.120 -0.134 0.000 0.304 43 V C -2.096 173.367 176.094 -1.053 0.000 1.042 43 V CA -2.065 59.722 62.300 -0.854 0.000 0.877 43 V CB 1.709 33.295 31.823 -0.394 0.000 0.996 43 V HN 0.626 nan 8.190 nan 0.000 0.425 44 P HA 0.009 nan 4.420 nan 0.000 0.264 44 P C 1.232 178.426 177.300 -0.177 0.000 1.179 44 P CA 0.447 63.304 63.100 -0.404 0.000 0.763 44 P CB 0.509 32.104 31.700 -0.175 0.000 0.806 45 T N -0.063 114.465 114.554 -0.043 0.000 2.746 45 T HA -0.246 4.023 4.350 -0.134 0.000 0.267 45 T C 1.583 176.351 174.700 0.114 0.000 1.039 45 T CA 1.117 63.213 62.100 -0.006 0.000 1.142 45 T CB -1.211 67.687 68.868 0.049 0.000 0.866 45 T HN 0.302 nan 8.240 nan 0.000 0.444 46 F N 2.773 122.774 119.950 0.086 0.000 2.134 46 F HA -0.060 4.382 4.527 -0.141 0.000 0.299 46 F C 1.947 177.877 175.800 0.215 0.000 1.097 46 F CA 1.732 59.844 58.000 0.186 0.000 1.264 46 F CB -0.357 38.690 39.000 0.078 0.000 1.001 46 F HN 0.127 nan 8.300 nan 0.000 0.479 47 D N -0.434 120.082 120.400 0.193 0.000 2.269 47 D HA -0.124 4.436 4.640 -0.134 0.000 0.208 47 D C 2.306 178.603 176.300 -0.005 0.000 0.963 47 D CA 1.400 55.443 54.000 0.071 0.000 0.864 47 D CB -0.276 40.553 40.800 0.048 0.000 0.936 47 D HN 0.426 nan 8.370 nan 0.000 0.505 48 S N -0.069 115.600 115.700 -0.051 0.000 2.555 48 S HA -0.066 4.324 4.470 -0.134 0.000 0.230 48 S C 1.769 176.258 174.600 -0.185 0.000 0.978 48 S CA -0.021 58.084 58.200 -0.158 0.000 0.934 48 S CB -0.611 62.447 63.200 -0.237 0.000 0.766 48 S HN 0.086 nan 8.310 nan 0.000 0.533 49 F N 3.018 122.866 119.950 -0.171 0.000 2.134 49 F HA -0.044 4.408 4.527 -0.125 0.000 0.299 49 F C 2.755 178.485 175.800 -0.116 0.000 1.097 49 F CA 1.577 59.484 58.000 -0.155 0.000 1.264 49 F CB -0.013 38.854 39.000 -0.221 0.000 1.001 49 F HN 0.391 nan 8.300 nan 0.000 0.479 50 E N -1.751 118.489 120.200 0.068 0.000 2.541 50 E HA 0.190 4.460 4.350 -0.134 0.000 0.219 50 E C 0.164 176.764 176.600 -0.000 0.000 0.922 50 E CA 0.194 56.611 56.400 0.028 0.000 1.095 50 E CB -0.046 29.668 29.700 0.023 0.000 1.112 50 E HN 0.098 nan 8.360 nan 0.000 0.516 51 S N 1.136 116.821 115.700 -0.026 0.000 2.525 51 S HA 0.673 5.063 4.470 -0.134 0.000 0.290 51 S C -0.067 174.483 174.600 -0.083 0.000 1.152 51 S CA -0.437 57.734 58.200 -0.048 0.000 1.072 51 S CB 1.197 64.369 63.200 -0.048 0.000 1.027 51 S HN 0.128 nan 8.310 nan 0.000 0.500 52 M N 2.442 121.984 119.600 -0.096 0.000 2.593 52 M HA 0.435 4.834 4.480 -0.134 0.000 0.290 52 M C -0.907 175.333 176.300 -0.099 0.000 1.244 52 M CA -0.936 54.299 55.300 -0.107 0.000 0.857 52 M CB 1.751 34.278 32.600 -0.121 0.000 1.738 52 M HN 0.465 nan 8.290 nan 0.000 0.461 53 N N 0.464 119.129 118.700 -0.059 0.000 2.463 53 N HA 0.601 5.261 4.740 -0.134 0.000 0.270 53 N C -1.222 174.290 175.510 0.003 0.000 1.205 53 N CA -0.384 52.675 53.050 0.014 0.000 0.974 53 N CB 1.428 40.006 38.487 0.151 0.000 1.197 53 N HN 0.300 nan 8.380 nan 0.000 0.504 54 V N 0.744 120.693 119.914 0.058 0.000 2.555 54 V HA 0.394 4.434 4.120 -0.134 0.000 0.302 54 V C -0.161 176.023 176.094 0.150 0.000 1.038 54 V CA -0.920 61.401 62.300 0.034 0.000 0.887 54 V CB 1.767 33.566 31.823 -0.041 0.000 0.991 54 V HN 0.474 nan 8.190 nan 0.000 0.434 55 V N 3.865 123.858 119.914 0.131 0.000 2.384 55 V HA 0.664 4.704 4.120 -0.134 0.000 0.287 55 V C -0.561 175.619 176.094 0.144 0.000 1.020 55 V CA -0.620 61.787 62.300 0.178 0.000 0.850 55 V CB 1.220 33.146 31.823 0.172 0.000 0.987 55 V HN 0.644 nan 8.190 nan 0.000 0.436 56 L N 6.782 128.088 121.223 0.138 0.000 2.295 56 L HA 0.794 5.054 4.340 -0.134 0.000 0.285 56 L C 0.039 176.965 176.870 0.092 0.000 1.035 56 L CA -0.454 54.437 54.840 0.086 0.000 0.806 56 L CB 1.615 43.701 42.059 0.045 0.000 1.214 56 L HN 0.906 nan 8.230 nan 0.000 0.426 57 M N 1.240 120.883 119.600 0.073 0.000 2.520 57 M HA 0.708 5.108 4.480 -0.134 0.000 0.283 57 M C -0.312 176.005 176.300 0.027 0.000 1.237 57 M CA -0.615 54.719 55.300 0.056 0.000 0.885 57 M CB 2.019 34.703 32.600 0.140 0.000 1.727 57 M HN 0.456 nan 8.290 nan 0.000 0.468 58 G N 1.151 109.943 108.800 -0.012 0.000 2.636 58 G HA2 0.204 4.084 3.960 -0.134 0.000 0.246 58 G HA3 0.204 4.084 3.960 -0.134 0.000 0.246 58 G C 0.363 175.299 174.900 0.060 0.000 1.216 58 G CA -0.506 44.590 45.100 -0.006 0.000 0.854 58 G HN 0.921 nan 8.290 nan 0.000 0.572 59 R N 0.206 120.732 120.500 0.044 0.000 2.092 59 R HA -0.055 4.204 4.340 -0.134 0.000 0.231 59 R C 2.106 178.499 176.300 0.155 0.000 1.119 59 R CA 0.990 57.147 56.100 0.095 0.000 0.970 59 R CB -0.176 30.141 30.300 0.030 0.000 0.864 59 R HN 0.388 nan 8.270 nan 0.000 0.440 60 K N -0.147 120.298 120.400 0.074 0.000 2.147 60 K HA -0.055 4.185 4.320 -0.134 0.000 0.205 60 K C 1.962 178.584 176.600 0.038 0.000 1.049 60 K CA 1.552 57.867 56.287 0.047 0.000 0.936 60 K CB -0.486 32.018 32.500 0.007 0.000 0.722 60 K HN 0.200 nan 8.250 nan 0.000 0.446 61 T N 0.764 115.343 114.554 0.042 0.000 2.821 61 T HA -0.129 4.141 4.350 -0.134 0.000 0.267 61 T C 1.321 176.066 174.700 0.075 0.000 1.046 61 T CA 0.720 62.833 62.100 0.022 0.000 1.139 61 T CB -0.169 68.696 68.868 -0.005 0.000 0.871 61 T HN 0.442 nan 8.240 nan 0.000 0.454 62 W N 2.346 123.630 121.300 -0.027 0.000 2.335 62 W HA -0.156 4.423 4.660 -0.136 0.000 0.311 62 W C 1.679 178.194 176.519 -0.006 0.000 1.213 62 W CA 1.377 58.719 57.345 -0.006 0.000 1.274 62 W CB -0.166 29.292 29.460 -0.002 0.000 1.148 62 W HN 0.386 nan 8.180 nan 0.000 0.498 63 E N -0.053 120.169 120.200 0.037 0.000 2.204 63 E HA -0.199 4.070 4.350 -0.134 0.000 0.194 63 E C 2.265 178.787 176.600 -0.130 0.000 0.989 63 E CA 1.381 57.737 56.400 -0.073 0.000 0.824 63 E CB -0.388 29.339 29.700 0.043 0.000 0.756 63 E HN 0.067 nan 8.360 nan 0.000 0.477 64 S N 0.276 115.915 115.700 -0.102 0.000 2.428 64 S HA -0.030 4.360 4.470 -0.134 0.000 0.230 64 S C 0.912 175.436 174.600 -0.127 0.000 1.014 64 S CA 0.156 58.293 58.200 -0.104 0.000 0.957 64 S CB -0.015 63.128 63.200 -0.095 0.000 0.784 64 S HN 0.066 nan 8.310 nan 0.000 0.499 65 I N 2.802 123.271 120.570 -0.168 0.000 2.441 65 I HA 0.252 4.342 4.170 -0.134 0.000 0.287 65 I C -2.305 173.733 176.117 -0.132 0.000 1.049 65 I CA -2.499 58.715 61.300 -0.143 0.000 1.381 65 I CB 1.051 38.947 38.000 -0.172 0.000 1.409 65 I HN 0.070 nan 8.210 nan 0.000 0.523 66 P HA -0.010 nan 4.420 nan 0.000 0.264 66 P C 0.984 178.227 177.300 -0.095 0.000 1.183 66 P CA 0.095 63.191 63.100 -0.005 0.000 0.763 66 P CB 0.600 32.394 31.700 0.156 0.000 0.807 67 L N 2.799 123.931 121.223 -0.152 0.000 2.064 67 L HA -0.335 3.925 4.340 -0.134 0.000 0.216 67 L C 2.356 179.094 176.870 -0.220 0.000 1.077 67 L CA 1.883 56.612 54.840 -0.185 0.000 0.766 67 L CB -0.499 41.477 42.059 -0.139 0.000 0.890 67 L HN 0.543 nan 8.230 nan 0.000 0.435 68 Q N -1.332 118.273 119.800 -0.324 0.000 2.248 68 Q HA -0.221 4.039 4.340 -0.134 0.000 0.208 68 Q C 1.306 176.993 176.000 -0.523 0.000 0.984 68 Q CA 1.558 57.051 55.803 -0.516 0.000 0.875 68 Q CB -0.342 27.881 28.738 -0.858 0.000 0.910 68 Q HN 0.428 nan 8.270 nan 0.000 0.433 69 F N 0.591 120.489 119.950 -0.086 0.000 2.639 69 F HA 0.335 4.783 4.527 -0.131 0.000 0.300 69 F C 0.450 176.197 175.800 -0.088 0.000 1.109 69 F CA -0.284 57.677 58.000 -0.066 0.000 1.335 69 F CB 0.454 39.422 39.000 -0.053 0.000 1.014 69 F HN -0.147 nan 8.300 nan 0.000 0.537 70 R N 0.607 121.084 120.500 -0.037 0.000 2.778 70 R HA 0.457 4.717 4.340 -0.134 0.000 0.277 70 R C -2.273 174.049 176.300 0.036 0.000 0.977 70 R CA -1.793 54.254 56.100 -0.089 0.000 0.950 70 R CB 0.912 30.945 30.300 -0.446 0.000 1.165 70 R HN -0.141 nan 8.270 nan 0.000 0.474 71 P HA 0.028 nan 4.420 nan 0.000 0.270 71 P C -0.281 177.118 177.300 0.166 0.000 1.223 71 P CA -0.182 63.073 63.100 0.258 0.000 0.785 71 P CB 0.532 32.429 31.700 0.329 0.000 0.923 72 L N 1.748 123.084 121.223 0.189 0.000 2.700 72 L HA -0.109 4.151 4.340 -0.134 0.000 0.276 72 L C 2.135 179.077 176.870 0.119 0.000 1.200 72 L CA 0.232 55.170 54.840 0.162 0.000 0.951 72 L CB -0.473 41.703 42.059 0.195 0.000 1.226 72 L HN 0.580 nan 8.230 nan 0.000 0.489 73 K N 3.662 124.122 120.400 0.101 0.000 1.976 73 K HA -0.219 4.021 4.320 -0.134 0.000 0.233 73 K C 1.226 177.846 176.600 0.034 0.000 1.032 73 K CA 2.152 58.479 56.287 0.066 0.000 1.032 73 K CB -0.263 32.276 32.500 0.066 0.000 0.733 73 K HN 0.850 nan 8.250 nan 0.000 0.448 74 G N 0.425 109.227 108.800 0.004 0.000 3.949 74 G HA2 0.250 4.130 3.960 -0.134 0.000 0.295 74 G HA3 0.250 4.130 3.960 -0.134 0.000 0.295 74 G C -0.720 174.164 174.900 -0.027 0.000 1.286 74 G CA -0.374 44.719 45.100 -0.013 0.000 1.171 74 G HN 0.192 nan 8.290 nan 0.000 0.586 75 R N -0.834 119.662 120.500 -0.008 0.000 2.867 75 R HA 0.537 4.797 4.340 -0.134 0.000 0.268 75 R C -0.678 175.631 176.300 0.014 0.000 1.014 75 R CA -0.905 55.185 56.100 -0.015 0.000 0.946 75 R CB 1.911 32.199 30.300 -0.022 0.000 1.208 75 R HN 0.073 nan 8.270 nan 0.000 0.477 76 I N 1.989 122.553 120.570 -0.011 0.000 2.337 76 I HA 0.137 4.227 4.170 -0.134 0.000 0.291 76 I C -0.157 176.013 176.117 0.089 0.000 1.046 76 I CA 0.035 61.348 61.300 0.023 0.000 1.324 76 I CB 0.447 38.377 38.000 -0.117 0.000 1.409 76 I HN 0.349 nan 8.210 nan 0.000 0.494 77 N N 5.870 124.656 118.700 0.143 0.000 2.498 77 N HA 0.478 5.137 4.740 -0.134 0.000 0.287 77 N C -1.057 174.537 175.510 0.139 0.000 1.097 77 N CA -0.518 52.624 53.050 0.154 0.000 0.973 77 N CB 2.441 41.063 38.487 0.225 0.000 1.153 77 N HN 0.200 nan 8.380 nan 0.000 0.472 78 V N 2.273 122.239 119.914 0.087 0.000 2.525 78 V HA 0.248 4.288 4.120 -0.134 0.000 0.299 78 V C -0.074 176.005 176.094 -0.024 0.000 1.034 78 V CA -0.843 61.481 62.300 0.040 0.000 0.863 78 V CB 1.905 33.740 31.823 0.021 0.000 0.999 78 V HN 0.325 nan 8.190 nan 0.000 0.423 79 V N 5.657 125.491 119.914 -0.132 0.000 2.407 79 V HA 0.434 4.473 4.120 -0.134 0.000 0.278 79 V C -0.026 176.005 176.094 -0.105 0.000 1.037 79 V CA -0.531 61.671 62.300 -0.163 0.000 0.900 79 V CB 1.579 33.139 31.823 -0.439 0.000 0.983 79 V HN 0.582 nan 8.190 nan 0.000 0.459 80 I N 4.531 125.066 120.570 -0.057 0.000 2.312 80 I HA 0.479 4.568 4.170 -0.134 0.000 0.291 80 I C 0.328 176.415 176.117 -0.050 0.000 1.031 80 I CA 0.451 61.725 61.300 -0.043 0.000 1.293 80 I CB 0.810 38.798 38.000 -0.020 0.000 1.403 80 I HN 0.762 nan 8.210 nan 0.000 0.484 81 T N 5.305 119.822 114.554 -0.061 0.000 2.982 81 T HA 0.362 4.632 4.350 -0.134 0.000 0.321 81 T C 0.438 175.102 174.700 -0.060 0.000 1.229 81 T CA -0.642 61.426 62.100 -0.054 0.000 1.044 81 T CB 1.473 70.306 68.868 -0.058 0.000 1.184 81 T HN 0.613 nan 8.240 nan 0.000 0.477 82 R N 2.469 122.941 120.500 -0.047 0.000 2.313 82 R HA 0.331 4.591 4.340 -0.134 0.000 0.199 82 R C -0.065 176.204 176.300 -0.051 0.000 0.958 82 R CA 0.312 56.382 56.100 -0.051 0.000 1.047 82 R CB 0.027 30.308 30.300 -0.032 0.000 0.955 82 R HN 0.502 nan 8.270 nan 0.000 0.481 83 N N 0.421 119.092 118.700 -0.048 0.000 2.519 83 N HA 0.015 4.675 4.740 -0.134 0.000 0.286 83 N C -0.915 174.565 175.510 -0.049 0.000 1.079 83 N CA -0.426 52.598 53.050 -0.045 0.000 0.878 83 N CB 1.887 40.356 38.487 -0.030 0.000 1.375 83 N HN -0.062 nan 8.380 nan 0.000 0.514 84 E N 0.667 120.835 120.200 -0.055 0.000 2.387 84 E HA -0.132 4.138 4.350 -0.134 0.000 0.210 84 E C 0.848 177.422 176.600 -0.044 0.000 1.301 84 E CA 0.405 56.773 56.400 -0.053 0.000 1.020 84 E CB -0.607 29.064 29.700 -0.047 0.000 1.000 84 E HN 0.560 nan 8.360 nan 0.000 0.607 85 S N -0.485 115.190 115.700 -0.041 0.000 3.997 85 S HA -0.145 4.245 4.470 -0.134 0.000 0.315 85 S C 0.394 174.976 174.600 -0.030 0.000 1.674 85 S CA 0.494 58.676 58.200 -0.031 0.000 1.650 85 S CB -0.089 63.095 63.200 -0.026 0.000 0.656 85 S HN 0.223 nan 8.310 nan 0.000 0.282 86 L N 0.086 121.295 121.223 -0.024 0.000 2.401 86 L HA 0.648 4.908 4.340 -0.134 0.000 0.263 86 L C -0.601 176.259 176.870 -0.017 0.000 1.004 86 L CA -0.388 54.440 54.840 -0.019 0.000 0.881 86 L CB 0.879 42.934 42.059 -0.007 0.000 1.219 86 L HN 0.291 nan 8.230 nan 0.000 0.441 87 D N 2.477 122.853 120.400 -0.041 0.000 2.278 87 D HA 0.362 4.922 4.640 -0.134 0.000 0.228 87 D C 0.096 176.393 176.300 -0.006 0.000 1.020 87 D CA 0.571 54.538 54.000 -0.054 0.000 0.922 87 D CB 0.262 40.967 40.800 -0.158 0.000 1.051 87 D HN 0.309 nan 8.370 nan 0.000 0.452 88 L N 0.271 121.479 121.223 -0.025 0.000 2.755 88 L HA -0.009 4.250 4.340 -0.134 0.000 0.658 88 L C -0.212 176.673 176.870 0.024 0.000 1.328 88 L CA -0.215 54.627 54.840 0.005 0.000 1.209 88 L CB -1.932 40.144 42.059 0.028 0.000 2.024 88 L HN 0.304 nan 8.230 nan 0.000 0.846 89 G N 0.117 108.910 108.800 -0.012 0.000 2.473 89 G HA2 0.480 4.360 3.960 -0.134 0.000 0.321 89 G HA3 0.480 4.360 3.960 -0.134 0.000 0.321 89 G C 0.305 175.199 174.900 -0.012 0.000 1.200 89 G CA -0.580 44.525 45.100 0.009 0.000 0.963 89 G HN 0.374 nan 8.290 nan 0.000 0.483 90 N N 0.837 119.547 118.700 0.017 0.000 3.193 90 N HA 0.194 4.854 4.740 -0.134 0.000 0.312 90 N C 1.220 176.711 175.510 -0.031 0.000 1.261 90 N CA 0.803 53.855 53.050 0.002 0.000 1.208 90 N CB 0.377 38.880 38.487 0.027 0.000 1.471 90 N HN 1.036 nan 8.380 nan 0.000 0.548 91 G N 0.562 109.315 108.800 -0.079 0.000 2.157 91 G HA2 -0.238 3.641 3.960 -0.134 0.000 0.239 91 G HA3 -0.238 3.641 3.960 -0.134 0.000 0.239 91 G C -0.011 174.699 174.900 -0.318 0.000 0.982 91 G CA -0.495 44.514 45.100 -0.152 0.000 0.650 91 G HN 0.344 nan 8.290 nan 0.000 0.527 92 I N 2.806 123.234 120.570 -0.238 0.000 2.416 92 I HA 0.380 4.470 4.170 -0.134 0.000 0.288 92 I C 0.744 176.688 176.117 -0.289 0.000 1.051 92 I CA -1.458 59.681 61.300 -0.269 0.000 1.375 92 I CB 0.448 38.345 38.000 -0.172 0.000 1.407 92 I HN 0.119 nan 8.210 nan 0.000 0.516 93 H N 3.866 122.873 119.070 -0.105 0.000 2.482 93 H HA 0.473 4.948 4.556 -0.135 0.000 0.344 93 H C -0.244 174.997 175.328 -0.145 0.000 1.151 93 H CA -0.282 55.714 56.048 -0.087 0.000 1.300 93 H CB 1.719 31.466 29.762 -0.025 0.000 1.494 93 H HN 0.438 nan 8.280 nan 0.000 0.542 94 S N 0.209 115.935 115.700 0.044 0.000 2.547 94 S HA 0.706 5.096 4.470 -0.134 0.000 0.281 94 S C -1.253 173.333 174.600 -0.024 0.000 1.118 94 S CA -0.455 57.716 58.200 -0.048 0.000 0.947 94 S CB 1.101 64.258 63.200 -0.072 0.000 1.053 94 S HN 0.883 nan 8.310 nan 0.000 0.482 95 A N 2.909 125.703 122.820 -0.044 0.000 2.572 95 A HA 0.631 4.871 4.320 -0.134 0.000 0.295 95 A C 0.156 177.698 177.584 -0.069 0.000 1.072 95 A CA -0.728 51.286 52.037 -0.039 0.000 0.691 95 A CB 1.217 20.220 19.000 0.004 0.000 1.291 95 A HN 0.876 nan 8.150 nan 0.000 0.404 96 K N -0.091 120.224 120.400 -0.141 0.000 2.426 96 K HA 0.254 4.494 4.320 -0.134 0.000 0.193 96 K C 0.385 176.939 176.600 -0.076 0.000 1.028 96 K CA 1.067 57.249 56.287 -0.175 0.000 1.047 96 K CB 0.008 32.320 32.500 -0.314 0.000 0.821 96 K HN 0.998 nan 8.250 nan 0.000 0.513 97 S N -0.886 114.839 115.700 0.041 0.000 2.611 97 S HA 0.171 4.561 4.470 -0.134 0.000 0.268 97 S C 0.315 174.987 174.600 0.120 0.000 1.156 97 S CA -0.958 57.319 58.200 0.129 0.000 0.817 97 S CB 0.961 64.323 63.200 0.271 0.000 1.122 97 S HN 0.012 nan 8.310 nan 0.000 0.466 98 L N 1.349 122.629 121.223 0.095 0.000 2.013 98 L HA -0.014 4.246 4.340 -0.134 0.000 0.212 98 L C 1.855 178.765 176.870 0.066 0.000 1.073 98 L CA 2.303 57.178 54.840 0.058 0.000 0.753 98 L CB -1.118 40.977 42.059 0.061 0.000 0.890 98 L HN 0.851 nan 8.230 nan 0.000 0.432 99 D N -1.799 118.672 120.400 0.119 0.000 2.178 99 D HA -0.167 4.393 4.640 -0.134 0.000 0.202 99 D C 1.982 178.285 176.300 0.005 0.000 0.974 99 D CA 1.099 55.144 54.000 0.075 0.000 0.841 99 D CB -0.122 40.713 40.800 0.058 0.000 0.953 99 D HN 0.578 nan 8.370 nan 0.000 0.478 100 H N 0.461 119.544 119.070 0.022 0.000 2.423 100 H HA 0.037 4.512 4.556 -0.134 0.000 0.297 100 H C 2.058 177.368 175.328 -0.030 0.000 1.075 100 H CA 1.027 57.076 56.048 0.002 0.000 1.342 100 H CB 0.279 30.040 29.762 -0.002 0.000 1.395 100 H HN 0.087 nan 8.280 nan 0.000 0.530 101 A N 1.360 124.226 122.820 0.076 0.000 1.898 101 A HA -0.085 4.155 4.320 -0.134 0.000 0.216 101 A C 2.623 180.141 177.584 -0.110 0.000 1.181 101 A CA 0.686 52.709 52.037 -0.023 0.000 0.620 101 A CB -0.766 18.216 19.000 -0.030 0.000 0.819 101 A HN 0.227 nan 8.150 nan 0.000 0.442 102 L N -0.496 120.654 121.223 -0.122 0.000 2.042 102 L HA -0.206 4.054 4.340 -0.134 0.000 0.210 102 L C 2.794 179.514 176.870 -0.250 0.000 1.076 102 L CA 1.782 56.461 54.840 -0.269 0.000 0.749 102 L CB -0.535 41.470 42.059 -0.090 0.000 0.893 102 L HN 0.493 nan 8.230 nan 0.000 0.432 103 E N 0.855 121.034 120.200 -0.033 0.000 2.072 103 E HA -0.232 4.038 4.350 -0.134 0.000 0.191 103 E C 2.182 178.786 176.600 0.005 0.000 0.985 103 E CA 1.200 57.631 56.400 0.052 0.000 0.801 103 E CB -0.149 29.571 29.700 0.033 0.000 0.750 103 E HN 0.356 nan 8.360 nan 0.000 0.452 104 L N 0.671 121.872 121.223 -0.037 0.000 2.131 104 L HA -0.105 4.155 4.340 -0.134 0.000 0.210 104 L C 2.323 179.125 176.870 -0.113 0.000 1.092 104 L CA 1.283 56.083 54.840 -0.066 0.000 0.759 104 L CB -0.372 41.640 42.059 -0.079 0.000 0.903 104 L HN 0.125 nan 8.230 nan 0.000 0.435 105 L N -1.949 119.177 121.223 -0.162 0.000 2.044 105 L HA -0.181 4.079 4.340 -0.134 0.000 0.205 105 L C 2.395 179.271 176.870 0.010 0.000 1.075 105 L CA 1.027 55.803 54.840 -0.106 0.000 0.747 105 L CB -0.682 41.192 42.059 -0.309 0.000 0.903 105 L HN 0.221 nan 8.230 nan 0.000 0.435 106 Y N -0.365 119.969 120.300 0.056 0.000 2.293 106 Y HA -0.187 4.281 4.550 -0.135 0.000 0.291 106 Y C 2.741 178.650 175.900 0.014 0.000 1.137 106 Y CA 0.938 59.066 58.100 0.046 0.000 1.202 106 Y CB -0.636 37.839 38.460 0.026 0.000 0.990 106 Y HN 0.089 nan 8.280 nan 0.000 0.537 107 R N -0.299 120.269 120.500 0.113 0.000 2.092 107 R HA -0.116 4.144 4.340 -0.134 0.000 0.231 107 R C 1.696 177.964 176.300 -0.054 0.000 1.119 107 R CA 1.931 58.047 56.100 0.028 0.000 0.970 107 R CB -0.242 30.063 30.300 0.007 0.000 0.864 107 R HN 0.208 nan 8.270 nan 0.000 0.440 108 T N -0.921 113.547 114.554 -0.143 0.000 3.009 108 T HA -0.002 4.268 4.350 -0.134 0.000 0.258 108 T C -0.174 174.177 174.700 -0.582 0.000 1.063 108 T CA 0.833 62.683 62.100 -0.417 0.000 1.139 108 T CB 0.058 68.535 68.868 -0.651 0.000 0.890 108 T HN 0.194 nan 8.240 nan 0.000 0.471 109 Y N 1.806 122.115 120.300 0.015 0.000 2.726 109 Y HA 0.586 5.059 4.550 -0.129 0.000 0.367 109 Y C 1.019 176.956 175.900 0.061 0.000 1.038 109 Y CA -1.344 56.776 58.100 0.033 0.000 1.174 109 Y CB 0.094 38.565 38.460 0.019 0.000 1.265 109 Y HN 0.101 nan 8.280 nan 0.000 0.622 110 G N 0.031 108.894 108.800 0.105 0.000 2.563 110 G HA2 0.194 4.074 3.960 -0.134 0.000 0.283 110 G HA3 0.194 4.074 3.960 -0.134 0.000 0.283 110 G C 1.088 176.033 174.900 0.075 0.000 1.309 110 G CA -0.048 45.105 45.100 0.088 0.000 1.022 110 G HN 0.461 nan 8.290 nan 0.000 0.501 111 S N -1.317 114.413 115.700 0.049 0.000 2.448 111 S HA -0.273 4.116 4.470 -0.134 0.000 0.247 111 S C 1.627 176.246 174.600 0.031 0.000 1.033 111 S CA 2.474 60.694 58.200 0.034 0.000 1.003 111 S CB -0.398 62.813 63.200 0.018 0.000 0.786 111 S HN 0.866 nan 8.310 nan 0.000 0.495 112 E N 0.153 120.372 120.200 0.031 0.000 2.367 112 E HA 0.284 4.554 4.350 -0.134 0.000 0.204 112 E C 0.832 177.450 176.600 0.029 0.000 0.840 112 E CA 0.218 56.632 56.400 0.023 0.000 1.051 112 E CB -0.457 29.250 29.700 0.012 0.000 1.051 112 E HN 0.296 nan 8.360 nan 0.000 0.509 113 S N 0.695 116.417 115.700 0.036 0.000 2.558 113 S HA -0.105 4.284 4.470 -0.134 0.000 0.297 113 S C 1.110 175.753 174.600 0.071 0.000 1.283 113 S CA 0.563 58.791 58.200 0.047 0.000 1.044 113 S CB 0.940 64.184 63.200 0.074 0.000 0.789 113 S HN 0.349 nan 8.310 nan 0.000 0.500 114 S N 2.375 118.118 115.700 0.072 0.000 2.387 114 S HA 0.041 4.431 4.470 -0.134 0.000 0.226 114 S C 0.456 175.111 174.600 0.091 0.000 1.026 114 S CA 0.686 58.927 58.200 0.068 0.000 0.972 114 S CB -0.073 63.161 63.200 0.057 0.000 0.814 114 S HN 0.558 nan 8.310 nan 0.000 0.477 115 V N 3.069 123.075 119.914 0.154 0.000 2.481 115 V HA 0.486 4.525 4.120 -0.134 0.000 0.286 115 V C -0.446 175.756 176.094 0.180 0.000 1.042 115 V CA -0.565 61.828 62.300 0.156 0.000 0.928 115 V CB 1.652 33.585 31.823 0.185 0.000 0.986 115 V HN 0.323 nan 8.190 nan 0.000 0.462 116 Q N 3.355 123.197 119.800 0.069 0.000 2.377 116 Q HA 0.592 4.852 4.340 -0.134 0.000 0.271 116 Q C -0.884 175.109 176.000 -0.012 0.000 1.077 116 Q CA -0.630 55.210 55.803 0.061 0.000 0.820 116 Q CB 3.065 31.833 28.738 0.050 0.000 1.347 116 Q HN 0.630 nan 8.270 nan 0.000 0.444 117 I N 1.862 122.436 120.570 0.007 0.000 2.365 117 I HA 0.135 4.224 4.170 -0.134 0.000 0.291 117 I C 1.546 177.654 176.117 -0.016 0.000 1.004 117 I CA -0.053 61.221 61.300 -0.044 0.000 1.311 117 I CB 0.776 38.769 38.000 -0.011 0.000 1.401 117 I HN 0.632 nan 8.210 nan 0.000 0.491 118 N N 5.918 124.590 118.700 -0.047 0.000 2.297 118 N HA 0.174 4.833 4.740 -0.134 0.000 0.204 118 N C 0.326 175.808 175.510 -0.046 0.000 1.036 118 N CA 0.211 53.229 53.050 -0.052 0.000 0.991 118 N CB 0.491 38.920 38.487 -0.098 0.000 1.198 118 N HN 0.481 nan 8.380 nan 0.000 0.515 119 R N 0.252 120.717 120.500 -0.058 0.000 2.732 119 R HA 0.547 4.807 4.340 -0.134 0.000 0.278 119 R C -0.781 175.437 176.300 -0.137 0.000 0.976 119 R CA -0.571 55.457 56.100 -0.119 0.000 0.963 119 R CB 2.161 32.351 30.300 -0.183 0.000 1.150 119 R HN 0.319 nan 8.270 nan 0.000 0.478 120 I N 2.476 122.904 120.570 -0.236 0.000 2.406 120 I HA 0.352 4.441 4.170 -0.134 0.000 0.290 120 I C -0.911 175.010 176.117 -0.326 0.000 0.999 120 I CA -0.536 60.665 61.300 -0.165 0.000 1.124 120 I CB 1.141 39.079 38.000 -0.104 0.000 1.289 120 I HN 0.320 nan 8.210 nan 0.000 0.441 121 F N 4.967 124.956 119.950 0.066 0.000 2.469 121 F HA 0.485 4.932 4.527 -0.133 0.000 0.332 121 F C 0.061 175.924 175.800 0.104 0.000 1.103 121 F CA -0.932 57.132 58.000 0.106 0.000 0.979 121 F CB 1.858 40.921 39.000 0.105 0.000 1.137 121 F HN 0.001 nan 8.300 nan 0.000 0.463 122 V N 4.935 125.031 119.914 0.303 0.000 2.383 122 V HA 0.220 4.259 4.120 -0.134 0.000 0.275 122 V C 0.697 177.009 176.094 0.365 0.000 1.036 122 V CA -0.349 62.104 62.300 0.255 0.000 0.889 122 V CB 1.166 33.118 31.823 0.214 0.000 0.985 122 V HN 0.779 nan 8.190 nan 0.000 0.459 123 I N 2.116 122.842 120.570 0.260 0.000 4.025 123 I HA 0.774 4.864 4.170 -0.134 0.000 0.336 123 I C 0.655 176.798 176.117 0.043 0.000 1.390 123 I CA 0.197 61.684 61.300 0.312 0.000 1.099 123 I CB 0.301 38.545 38.000 0.406 0.000 1.049 123 I HN 0.731 nan 8.210 nan 0.000 0.394 124 G N 0.273 108.824 108.800 -0.416 0.000 2.371 124 G HA2 0.249 4.129 3.960 -0.134 0.000 0.663 124 G HA3 0.249 4.129 3.960 -0.134 0.000 0.663 124 G C -0.383 174.223 174.900 -0.489 0.000 1.311 124 G CA -0.555 43.936 45.100 -1.016 0.000 0.985 124 G HN 0.501 nan 8.290 nan 0.000 0.566 125 G N -1.277 107.283 108.800 -0.400 0.000 2.849 125 G HA2 0.734 4.614 3.960 -0.134 0.000 0.174 125 G HA3 0.734 4.614 3.960 -0.134 0.000 0.174 125 G C 1.601 176.294 174.900 -0.345 0.000 1.370 125 G CA 1.237 46.106 45.100 -0.385 0.000 1.040 125 G HN 1.938 nan 8.290 nan 0.000 0.582 126 A N -1.106 121.695 122.820 -0.032 0.000 1.902 126 A HA -0.072 4.168 4.320 -0.134 0.000 0.217 126 A C 2.269 179.841 177.584 -0.021 0.000 1.181 126 A CA 2.107 54.187 52.037 0.072 0.000 0.623 126 A CB -0.606 18.435 19.000 0.069 0.000 0.818 126 A HN 0.599 nan 8.150 nan 0.000 0.443 127 Q N -1.380 118.392 119.800 -0.047 0.000 2.079 127 Q HA -0.124 4.135 4.340 -0.134 0.000 0.200 127 Q C 2.101 178.075 176.000 -0.044 0.000 0.974 127 Q CA 1.403 57.183 55.803 -0.038 0.000 0.840 127 Q CB -0.242 28.479 28.738 -0.027 0.000 0.898 127 Q HN 0.575 nan 8.270 nan 0.000 0.430 128 L N -0.361 120.811 121.223 -0.086 0.000 2.093 128 L HA -0.169 4.090 4.340 -0.134 0.000 0.208 128 L C 1.840 178.696 176.870 -0.023 0.000 1.085 128 L CA 1.581 56.375 54.840 -0.077 0.000 0.755 128 L CB -0.459 41.529 42.059 -0.117 0.000 0.904 128 L HN 0.170 nan 8.230 nan 0.000 0.435 129 Y N 0.208 120.469 120.300 -0.066 0.000 2.224 129 Y HA -0.260 4.208 4.550 -0.136 0.000 0.289 129 Y C 2.661 178.429 175.900 -0.219 0.000 1.146 129 Y CA 1.514 59.529 58.100 -0.141 0.000 1.182 129 Y CB -0.705 37.577 38.460 -0.297 0.000 0.983 129 Y HN 0.257 nan 8.280 nan 0.000 0.524 130 K N 0.106 120.476 120.400 -0.050 0.000 2.057 130 K HA -0.154 4.085 4.320 -0.134 0.000 0.207 130 K C 2.273 178.866 176.600 -0.012 0.000 1.049 130 K CA 1.138 57.374 56.287 -0.086 0.000 0.931 130 K CB -0.226 32.232 32.500 -0.070 0.000 0.714 130 K HN 0.225 nan 8.250 nan 0.000 0.440 131 A N 1.070 123.902 122.820 0.021 0.000 1.933 131 A HA -0.115 4.125 4.320 -0.134 0.000 0.218 131 A C 2.287 179.933 177.584 0.103 0.000 1.175 131 A CA 1.924 53.996 52.037 0.059 0.000 0.628 131 A CB -0.667 18.368 19.000 0.059 0.000 0.814 131 A HN 0.489 nan 8.150 nan 0.000 0.444 132 A N -1.191 121.689 122.820 0.100 0.000 1.929 132 A HA -0.015 4.224 4.320 -0.134 0.000 0.216 132 A C 2.090 179.764 177.584 0.149 0.000 1.176 132 A CA 1.672 53.789 52.037 0.134 0.000 0.628 132 A CB -0.417 18.672 19.000 0.148 0.000 0.816 132 A HN 0.403 nan 8.150 nan 0.000 0.444 133 M N 0.162 119.815 119.600 0.088 0.000 2.213 133 M HA -0.100 4.300 4.480 -0.134 0.000 0.263 133 M C 0.734 177.091 176.300 0.095 0.000 1.062 133 M CA 1.186 56.530 55.300 0.074 0.000 1.105 133 M CB -1.252 31.311 32.600 -0.061 0.000 1.385 133 M HN 0.281 nan 8.290 nan 0.000 0.417 134 D N -1.306 119.145 120.400 0.085 0.000 2.355 134 D HA -0.018 4.542 4.640 -0.134 0.000 0.218 134 D C 0.481 176.835 176.300 0.089 0.000 1.004 134 D CA 0.402 54.449 54.000 0.078 0.000 0.880 134 D CB -0.327 40.508 40.800 0.058 0.000 0.911 134 D HN 0.399 nan 8.370 nan 0.000 0.528 135 H N 0.915 120.019 119.070 0.056 0.000 2.580 135 H HA 0.126 4.603 4.556 -0.132 0.000 0.322 135 H C -1.405 173.954 175.328 0.052 0.000 1.082 135 H CA -1.396 54.684 56.048 0.052 0.000 1.383 135 H CB 1.614 31.410 29.762 0.057 0.000 1.450 135 H HN -0.185 nan 8.280 nan 0.000 0.505 136 P HA -0.096 nan 4.420 nan 0.000 0.230 136 P C 0.469 177.853 177.300 0.140 0.000 1.158 136 P CA 0.767 63.867 63.100 -0.000 0.000 0.769 136 P CB 0.446 32.090 31.700 -0.093 0.000 0.807 137 K N -0.606 120.042 120.400 0.413 0.000 2.367 137 K HA 0.135 4.375 4.320 -0.134 0.000 0.194 137 K C 0.804 177.506 176.600 0.170 0.000 1.027 137 K CA -0.545 55.909 56.287 0.278 0.000 1.075 137 K CB -0.511 32.163 32.500 0.290 0.000 0.845 137 K HN 0.195 nan 8.250 nan 0.000 0.529 138 L N 3.246 124.589 121.223 0.200 0.000 2.410 138 L HA 0.045 4.305 4.340 -0.134 0.000 0.273 138 L C 0.095 177.047 176.870 0.136 0.000 1.144 138 L CA 0.576 55.507 54.840 0.152 0.000 0.863 138 L CB 0.502 42.681 42.059 0.201 0.000 1.140 138 L HN 0.130 nan 8.230 nan 0.000 0.463 139 D N 3.516 123.978 120.400 0.104 0.000 2.562 139 D HA 0.167 4.726 4.640 -0.134 0.000 0.246 139 D C 0.081 176.446 176.300 0.108 0.000 1.347 139 D CA -0.275 53.741 54.000 0.026 0.000 0.800 139 D CB 0.144 40.928 40.800 -0.025 0.000 1.111 139 D HN 0.467 nan 8.370 nan 0.000 0.508 140 R N 0.269 120.896 120.500 0.212 0.000 2.536 140 R HA 0.568 4.828 4.340 -0.134 0.000 0.269 140 R C -1.891 174.443 176.300 0.058 0.000 1.113 140 R CA -0.583 55.578 56.100 0.102 0.000 0.948 140 R CB 1.350 31.521 30.300 -0.214 0.000 1.237 140 R HN -0.013 nan 8.270 nan 0.000 0.441 141 I N 4.934 125.505 120.570 0.002 0.000 2.447 141 I HA 0.342 4.432 4.170 -0.134 0.000 0.287 141 I C -0.415 175.683 176.117 -0.032 0.000 1.023 141 I CA -0.992 60.185 61.300 -0.204 0.000 1.083 141 I CB 2.016 39.554 38.000 -0.770 0.000 1.245 141 I HN 0.422 nan 8.210 nan 0.000 0.434 142 M N 5.947 125.570 119.600 0.038 0.000 2.094 142 M HA 0.453 4.852 4.480 -0.134 0.000 0.348 142 M C -0.060 176.344 176.300 0.174 0.000 1.267 142 M CA -0.418 54.987 55.300 0.176 0.000 1.125 142 M CB 0.503 33.259 32.600 0.261 0.000 1.527 142 M HN 0.562 nan 8.290 nan 0.000 0.447 143 A N 3.066 126.013 122.820 0.211 0.000 2.303 143 A HA 0.722 4.962 4.320 -0.134 0.000 0.320 143 A C -0.021 177.676 177.584 0.189 0.000 1.192 143 A CA -0.522 51.594 52.037 0.132 0.000 0.821 143 A CB 0.615 19.703 19.000 0.146 0.000 1.188 143 A HN 0.663 nan 8.150 nan 0.000 0.492 144 T N 3.175 117.792 114.554 0.105 0.000 2.738 144 T HA 0.344 4.614 4.350 -0.134 0.000 0.298 144 T C -0.184 174.385 174.700 -0.219 0.000 0.962 144 T CA 0.156 62.254 62.100 -0.002 0.000 0.972 144 T CB 0.066 68.929 68.868 -0.007 0.000 0.928 144 T HN 0.495 nan 8.240 nan 0.000 0.474 145 I N 5.110 125.518 120.570 -0.269 0.000 2.337 145 I HA 0.380 4.469 4.170 -0.134 0.000 0.291 145 I C -0.568 175.122 176.117 -0.712 0.000 1.046 145 I CA -0.728 60.273 61.300 -0.498 0.000 1.324 145 I CB 0.122 37.834 38.000 -0.481 0.000 1.409 145 I HN 0.579 nan 8.210 nan 0.000 0.494 146 I N 8.795 128.951 120.570 -0.691 0.000 2.307 146 I HA 0.128 4.218 4.170 -0.134 0.000 0.289 146 I C -0.764 175.033 176.117 -0.533 0.000 1.021 146 I CA -0.520 60.417 61.300 -0.605 0.000 1.224 146 I CB 0.429 37.960 38.000 -0.781 0.000 1.376 146 I HN 0.459 nan 8.210 nan 0.000 0.470 147 Y N 6.368 126.573 120.300 -0.157 0.000 2.830 147 Y HA 0.323 4.792 4.550 -0.135 0.000 0.371 147 Y C 0.400 176.245 175.900 -0.092 0.000 1.246 147 Y CA -0.257 57.775 58.100 -0.112 0.000 1.890 147 Y CB -0.267 38.150 38.460 -0.073 0.000 1.995 147 Y HN 0.428 nan 8.280 nan 0.000 0.430 148 K N 0.365 120.717 120.400 -0.079 0.000 2.569 148 K HA 0.161 4.401 4.320 -0.134 0.000 0.259 148 K C -1.575 174.953 176.600 -0.120 0.000 0.932 148 K CA -0.610 55.626 56.287 -0.085 0.000 0.833 148 K CB 1.209 33.582 32.500 -0.211 0.000 1.340 148 K HN -0.011 nan 8.250 nan 0.000 0.429 149 D N 4.952 125.331 120.400 -0.036 0.000 2.845 149 D HA 0.172 4.732 4.640 -0.134 0.000 0.235 149 D C -0.197 176.113 176.300 0.017 0.000 1.158 149 D CA -0.293 53.709 54.000 0.003 0.000 0.990 149 D CB -0.433 40.395 40.800 0.045 0.000 1.094 149 D HN 0.457 nan 8.370 nan 0.000 0.486 150 I N 1.952 122.493 120.570 -0.048 0.000 2.752 150 I HA -0.091 3.999 4.170 -0.134 0.000 0.289 150 I C 1.308 177.452 176.117 0.045 0.000 1.197 150 I CA 0.056 61.344 61.300 -0.020 0.000 1.432 150 I CB 0.381 38.327 38.000 -0.090 0.000 1.359 150 I HN 0.233 nan 8.210 nan 0.000 0.571 151 H N 6.320 125.398 119.070 0.014 0.000 3.107 151 H HA 0.064 4.540 4.556 -0.134 0.000 0.301 151 H C -0.871 174.435 175.328 -0.038 0.000 0.981 151 H CA 0.132 56.192 56.048 0.021 0.000 1.443 151 H CB 0.454 30.232 29.762 0.027 0.000 1.479 151 H HN 0.610 nan 8.280 nan 0.000 0.564 152 C N 4.260 123.151 119.300 -0.681 0.000 2.848 152 C HA 0.116 4.496 4.460 -0.134 0.000 0.317 152 C C 0.806 175.355 174.990 -0.735 0.000 1.260 152 C CA -0.610 57.993 59.018 -0.691 0.000 1.656 152 C CB 1.689 28.990 27.740 -0.731 0.000 2.174 152 C HN 0.941 nan 8.230 nan 0.000 0.479 153 D N -0.566 119.546 120.400 -0.480 0.000 2.469 153 D HA 0.268 4.827 4.640 -0.134 0.000 0.213 153 D C -0.244 175.987 176.300 -0.114 0.000 1.135 153 D CA 0.189 54.081 54.000 -0.179 0.000 0.834 153 D CB 0.167 40.933 40.800 -0.057 0.000 1.009 153 D HN 0.224 nan 8.370 nan 0.000 0.507 154 V N 0.379 120.076 119.914 -0.361 0.000 2.841 154 V HA 0.548 4.587 4.120 -0.134 0.000 0.310 154 V C -1.352 174.467 176.094 -0.457 0.000 1.090 154 V CA -0.846 61.345 62.300 -0.182 0.000 0.930 154 V CB 2.144 33.902 31.823 -0.108 0.000 1.014 154 V HN -0.034 nan 8.190 nan 0.000 0.425 155 F N 2.286 122.271 119.950 0.059 0.000 2.576 155 F HA 0.576 5.023 4.527 -0.133 0.000 0.313 155 F C -0.282 175.610 175.800 0.153 0.000 1.078 155 F CA -0.672 57.400 58.000 0.119 0.000 0.921 155 F CB 1.847 40.897 39.000 0.083 0.000 1.232 155 F HN 0.442 nan 8.300 nan 0.000 0.459 156 F N 5.278 125.394 119.950 0.276 0.000 2.518 156 F HA 0.266 4.714 4.527 -0.133 0.000 0.359 156 F C -1.313 174.553 175.800 0.110 0.000 1.118 156 F CA -1.587 56.519 58.000 0.177 0.000 1.287 156 F CB 0.925 40.033 39.000 0.179 0.000 1.132 156 F HN 0.253 nan 8.300 nan 0.000 0.587 157 P HA 0.053 nan 4.420 nan 0.000 0.240 157 P C -0.529 176.648 177.300 -0.206 0.000 1.190 157 P CA 0.779 63.713 63.100 -0.278 0.000 0.781 157 P CB 0.687 32.198 31.700 -0.315 0.000 0.931 158 L N -0.206 120.916 121.223 -0.167 0.000 2.436 158 L HA 0.393 4.653 4.340 -0.134 0.000 0.268 158 L C -0.305 176.457 176.870 -0.180 0.000 0.974 158 L CA -0.736 54.005 54.840 -0.165 0.000 0.826 158 L CB 2.476 44.354 42.059 -0.303 0.000 1.291 158 L HN -0.385 nan 8.230 nan 0.000 0.406 159 K N 5.601 125.811 120.400 -0.316 0.000 2.278 159 K HA 0.103 4.342 4.320 -0.134 0.000 0.237 159 K C 0.541 177.033 176.600 -0.181 0.000 1.229 159 K CA -0.013 55.896 56.287 -0.630 0.000 1.155 159 K CB -0.155 32.053 32.500 -0.488 0.000 1.590 159 K HN 0.559 nan 8.250 nan 0.000 0.290 160 F N -0.505 119.258 119.950 -0.312 0.000 2.558 160 F HA 0.046 4.492 4.527 -0.134 0.000 0.298 160 F C 1.226 176.789 175.800 -0.396 0.000 1.119 160 F CA 0.059 57.766 58.000 -0.488 0.000 1.451 160 F CB -0.092 38.242 39.000 -1.110 0.000 1.091 160 F HN 0.043 nan 8.300 nan 0.000 0.563 161 R N 0.294 120.246 120.500 -0.914 0.000 2.317 161 R HA 0.128 4.387 4.340 -0.134 0.000 0.208 161 R C -0.563 175.701 176.300 -0.060 0.000 0.914 161 R CA 0.013 55.692 56.100 -0.701 0.000 1.060 161 R CB -0.380 29.446 30.300 -0.790 0.000 1.015 161 R HN 0.253 nan 8.270 nan 0.000 0.498 162 D N 0.308 120.752 120.400 0.074 0.000 2.385 162 D HA 0.076 4.636 4.640 -0.134 0.000 0.254 162 D C 0.710 177.118 176.300 0.179 0.000 1.053 162 D CA -0.467 53.618 54.000 0.142 0.000 0.992 162 D CB 1.154 42.037 40.800 0.138 0.000 1.145 162 D HN -0.239 nan 8.370 nan 0.000 0.523 163 K N 0.635 121.112 120.400 0.128 0.000 2.152 163 K HA -0.189 4.051 4.320 -0.134 0.000 0.206 163 K C 1.404 178.047 176.600 0.071 0.000 1.048 163 K CA 1.408 57.760 56.287 0.109 0.000 0.933 163 K CB 0.110 32.650 32.500 0.067 0.000 0.721 163 K HN 0.537 nan 8.250 nan 0.000 0.447 164 E N -1.179 119.024 120.200 0.005 0.000 2.204 164 E HA -0.200 4.069 4.350 -0.134 0.000 0.195 164 E C 1.030 177.460 176.600 -0.283 0.000 0.990 164 E CA 1.072 57.370 56.400 -0.169 0.000 0.821 164 E CB -0.299 29.239 29.700 -0.269 0.000 0.750 164 E HN 0.483 nan 8.360 nan 0.000 0.477 165 W N 1.408 122.792 121.300 0.139 0.000 3.239 165 W HA 0.181 4.762 4.660 -0.132 0.000 0.348 165 W C 1.832 178.524 176.519 0.289 0.000 1.183 165 W CA 0.234 57.718 57.345 0.232 0.000 1.819 165 W CB 0.746 30.379 29.460 0.288 0.000 1.091 165 W HN 0.123 nan 8.180 nan 0.000 0.629 166 S N -1.027 114.897 115.700 0.373 0.000 2.522 166 S HA -0.119 4.271 4.470 -0.134 0.000 0.227 166 S C 1.751 176.513 174.600 0.270 0.000 0.986 166 S CA 0.959 59.376 58.200 0.361 0.000 0.929 166 S CB -0.556 62.803 63.200 0.263 0.000 0.769 166 S HN 0.145 nan 8.310 nan 0.000 0.529 167 S N 0.630 116.452 115.700 0.204 0.000 2.478 167 S HA 0.161 4.551 4.470 -0.134 0.000 0.222 167 S C 1.553 176.241 174.600 0.147 0.000 1.008 167 S CA 0.387 58.670 58.200 0.139 0.000 0.928 167 S CB -0.363 62.884 63.200 0.078 0.000 0.781 167 S HN 0.343 nan 8.310 nan 0.000 0.518 168 V N -0.450 119.601 119.914 0.229 0.000 2.492 168 V HA 0.223 4.263 4.120 -0.134 0.000 0.241 168 V C 0.371 176.444 176.094 -0.035 0.000 1.041 168 V CA 0.333 62.689 62.300 0.093 0.000 1.057 168 V CB -0.343 31.631 31.823 0.252 0.000 0.711 168 V HN 0.550 nan 8.190 nan 0.000 0.468 169 W N 1.207 122.720 121.300 0.354 0.000 2.391 169 W HA 0.565 5.143 4.660 -0.137 0.000 0.311 169 W C -0.073 176.761 176.519 0.524 0.000 1.087 169 W CA -0.511 57.083 57.345 0.415 0.000 1.209 169 W CB 0.961 30.688 29.460 0.444 0.000 1.273 169 W HN -0.174 nan 8.180 nan 0.000 0.482 170 K N 3.074 123.846 120.400 0.620 0.000 2.378 170 K HA 0.294 4.534 4.320 -0.134 0.000 0.252 170 K C -0.764 175.823 176.600 -0.020 0.000 0.931 170 K CA -1.300 55.152 56.287 0.275 0.000 0.794 170 K CB 2.290 34.862 32.500 0.121 0.000 1.181 170 K HN 0.415 nan 8.250 nan 0.000 0.425 171 K N 2.763 122.804 120.400 -0.597 0.000 2.297 171 K HA 0.074 4.313 4.320 -0.134 0.000 0.286 171 K C -0.234 176.122 176.600 -0.407 0.000 1.053 171 K CA -0.175 55.505 56.287 -1.012 0.000 0.940 171 K CB 0.698 32.355 32.500 -1.405 0.000 1.019 171 K HN 0.360 nan 8.250 nan 0.000 0.475 172 E N 3.319 123.340 120.200 -0.298 0.000 2.318 172 E HA 0.100 4.370 4.350 -0.134 0.000 0.265 172 E C -0.478 176.055 176.600 -0.111 0.000 1.069 172 E CA -0.435 55.881 56.400 -0.139 0.000 0.893 172 E CB 0.870 30.517 29.700 -0.089 0.000 1.076 172 E HN 0.489 nan 8.360 nan 0.000 0.414 173 K N 1.023 121.386 120.400 -0.062 0.000 2.527 173 K HA -0.087 4.153 4.320 -0.134 0.000 0.278 173 K C 1.007 177.582 176.600 -0.041 0.000 0.981 173 K CA 0.154 56.421 56.287 -0.034 0.000 1.009 173 K CB 0.281 32.770 32.500 -0.017 0.000 0.895 173 K HN 0.520 nan 8.250 nan 0.000 0.493 174 H N 2.093 121.055 119.070 -0.180 0.000 2.387 174 H HA -0.167 4.310 4.556 -0.132 0.000 0.299 174 H C 1.906 177.150 175.328 -0.141 0.000 1.099 174 H CA 2.509 58.403 56.048 -0.256 0.000 1.315 174 H CB 0.117 29.429 29.762 -0.751 0.000 1.380 174 H HN 0.742 nan 8.280 nan 0.000 0.513 175 S N -0.566 115.084 115.700 -0.083 0.000 2.399 175 S HA -0.144 4.246 4.470 -0.134 0.000 0.231 175 S C 1.697 176.256 174.600 -0.069 0.000 1.022 175 S CA 1.276 59.433 58.200 -0.072 0.000 0.983 175 S CB -0.019 63.176 63.200 -0.007 0.000 0.803 175 S HN 0.428 nan 8.310 nan 0.000 0.480 176 D N 1.685 122.057 120.400 -0.047 0.000 2.144 176 D HA 0.022 4.581 4.640 -0.134 0.000 0.200 176 D C 1.906 178.217 176.300 0.018 0.000 0.978 176 D CA 0.770 54.770 54.000 -0.002 0.000 0.833 176 D CB -0.497 40.305 40.800 0.004 0.000 0.961 176 D HN 0.400 nan 8.370 nan 0.000 0.470 177 L N 1.122 122.311 121.223 -0.057 0.000 1.970 177 L HA -0.240 4.020 4.340 -0.134 0.000 0.212 177 L C 2.042 178.894 176.870 -0.029 0.000 1.071 177 L CA 1.716 56.538 54.840 -0.029 0.000 0.751 177 L CB -0.165 41.828 42.059 -0.110 0.000 0.889 177 L HN -0.041 nan 8.230 nan 0.000 0.432 178 E N -0.759 119.321 120.200 -0.199 0.000 2.118 178 E HA -0.254 4.016 4.350 -0.134 0.000 0.195 178 E C 2.223 178.776 176.600 -0.078 0.000 0.992 178 E CA 1.387 57.694 56.400 -0.156 0.000 0.804 178 E CB -0.193 29.397 29.700 -0.184 0.000 0.741 178 E HN 0.517 nan 8.360 nan 0.000 0.458 179 S N -0.337 115.352 115.700 -0.017 0.000 2.399 179 S HA -0.171 4.218 4.470 -0.134 0.000 0.231 179 S C 1.474 176.120 174.600 0.076 0.000 1.022 179 S CA 0.970 59.185 58.200 0.025 0.000 0.983 179 S CB -0.150 63.084 63.200 0.057 0.000 0.803 179 S HN 0.492 nan 8.310 nan 0.000 0.480 180 W N 1.130 122.411 121.300 -0.032 0.000 2.480 180 W HA 0.137 4.725 4.660 -0.120 0.000 0.299 180 W C 1.909 178.448 176.519 0.034 0.000 1.187 180 W CA 0.727 58.089 57.345 0.029 0.000 1.347 180 W CB -0.347 29.137 29.460 0.039 0.000 1.121 180 W HN 0.025 nan 8.180 nan 0.000 0.533 181 V N 1.483 121.445 119.914 0.080 0.000 3.141 181 V HA 0.034 4.073 4.120 -0.134 0.000 0.265 181 V C 1.842 177.447 176.094 -0.816 0.000 1.126 181 V CA 1.637 63.809 62.300 -0.214 0.000 1.141 181 V CB -1.293 30.470 31.823 -0.099 0.000 0.743 181 V HN 0.562 nan 8.190 nan 0.000 0.492 182 G N 1.277 109.687 108.800 -0.651 0.000 2.168 182 G HA2 -0.269 3.611 3.960 -0.134 0.000 0.263 182 G HA3 -0.269 3.611 3.960 -0.134 0.000 0.263 182 G C 0.333 174.869 174.900 -0.606 0.000 0.977 182 G CA 0.805 45.404 45.100 -0.835 0.000 0.659 182 G HN 0.853 nan 8.290 nan 0.000 0.533 183 T N -3.269 111.030 114.554 -0.424 0.000 2.843 183 T HA 0.649 4.918 4.350 -0.134 0.000 0.302 183 T C -0.417 174.206 174.700 -0.127 0.000 1.232 183 T CA -0.652 61.306 62.100 -0.237 0.000 1.009 183 T CB 2.056 70.784 68.868 -0.232 0.000 1.254 183 T HN 0.354 nan 8.240 nan 0.000 0.504 184 K N 0.519 120.886 120.400 -0.054 0.000 2.489 184 K HA 0.476 4.716 4.320 -0.134 0.000 0.278 184 K C -0.979 175.653 176.600 0.053 0.000 1.000 184 K CA -0.024 56.274 56.287 0.017 0.000 1.012 184 K CB 0.086 32.613 32.500 0.044 0.000 0.903 184 K HN 0.511 nan 8.250 nan 0.000 0.485 185 V N 6.600 126.599 119.914 0.142 0.000 2.789 185 V HA 0.339 4.379 4.120 -0.134 0.000 0.311 185 V C -2.323 174.004 176.094 0.388 0.000 1.073 185 V CA -2.248 60.183 62.300 0.219 0.000 0.921 185 V CB 1.830 33.752 31.823 0.166 0.000 1.009 185 V HN 0.788 nan 8.190 nan 0.000 0.426 186 P HA 0.014 nan 4.420 nan 0.000 0.261 186 P C -0.708 176.765 177.300 0.288 0.000 1.173 186 P CA 0.546 63.817 63.100 0.285 0.000 0.760 186 P CB 0.024 31.901 31.700 0.294 0.000 0.783 187 H N 2.203 121.205 119.070 -0.114 0.000 2.481 187 H HA 0.468 4.944 4.556 -0.133 0.000 0.333 187 H C 0.715 175.887 175.328 -0.259 0.000 1.066 187 H CA -0.128 55.628 56.048 -0.487 0.000 1.209 187 H CB 0.602 29.871 29.762 -0.822 0.000 1.445 187 H HN 0.733 nan 8.280 nan 0.000 0.488 188 G N 3.771 112.469 108.800 -0.170 0.000 2.615 188 G HA2 -0.232 3.648 3.960 -0.134 0.000 0.218 188 G HA3 -0.232 3.648 3.960 -0.134 0.000 0.218 188 G C -1.002 173.783 174.900 -0.192 0.000 1.339 188 G CA -0.709 44.246 45.100 -0.241 0.000 0.884 188 G HN 0.652 nan 8.290 nan 0.000 0.559 189 K N -0.014 120.263 120.400 -0.205 0.000 2.379 189 K HA 0.453 4.693 4.320 -0.134 0.000 0.284 189 K C 0.090 176.512 176.600 -0.296 0.000 1.044 189 K CA 0.215 56.367 56.287 -0.224 0.000 0.974 189 K CB 0.614 32.997 32.500 -0.194 0.000 0.962 189 K HN 0.386 nan 8.250 nan 0.000 0.474 190 I N 2.601 122.876 120.570 -0.491 0.000 2.441 190 I HA 0.143 4.232 4.170 -0.134 0.000 0.295 190 I C -0.210 175.572 176.117 -0.558 0.000 0.994 190 I CA -0.839 60.108 61.300 -0.589 0.000 1.144 190 I CB 1.589 39.002 38.000 -0.978 0.000 1.314 190 I HN 0.493 nan 8.210 nan 0.000 0.445 191 N N 5.823 124.341 118.700 -0.302 0.000 2.479 191 N HA 0.314 4.974 4.740 -0.134 0.000 0.261 191 N C -1.295 174.164 175.510 -0.085 0.000 0.979 191 N CA -0.414 52.541 53.050 -0.160 0.000 0.930 191 N CB 1.124 39.544 38.487 -0.111 0.000 1.172 191 N HN 0.532 nan 8.380 nan 0.000 0.499 192 E N 1.460 121.668 120.200 0.013 0.000 2.212 192 E HA 0.253 4.523 4.350 -0.134 0.000 0.268 192 E C -0.911 175.662 176.600 -0.046 0.000 0.902 192 E CA -0.734 55.693 56.400 0.045 0.000 0.779 192 E CB 1.316 31.115 29.700 0.166 0.000 1.172 192 E HN 0.408 nan 8.360 nan 0.000 0.409 193 D N 2.057 122.379 120.400 -0.131 0.000 2.704 193 D HA -0.228 4.331 4.640 -0.134 0.000 0.232 193 D C 0.831 176.728 176.300 -0.671 0.000 1.183 193 D CA 1.405 55.218 54.000 -0.311 0.000 0.647 193 D CB -1.069 39.579 40.800 -0.254 0.000 1.013 193 D HN 1.041 nan 8.370 nan 0.000 0.415 194 G N -0.710 107.841 108.800 -0.415 0.000 2.179 194 G HA2 -0.324 3.556 3.960 -0.134 0.000 0.260 194 G HA3 -0.324 3.556 3.960 -0.134 0.000 0.260 194 G C 0.182 174.965 174.900 -0.195 0.000 0.977 194 G CA 0.401 45.286 45.100 -0.358 0.000 0.641 194 G HN 0.511 nan 8.290 nan 0.000 0.533 195 F N 0.687 120.656 119.950 0.032 0.000 2.520 195 F HA 0.557 5.002 4.527 -0.136 0.000 0.322 195 F C -0.183 175.631 175.800 0.024 0.000 1.103 195 F CA -1.518 56.504 58.000 0.035 0.000 0.926 195 F CB 1.601 40.621 39.000 0.034 0.000 1.154 195 F HN -0.207 nan 8.300 nan 0.000 0.453 196 D N 1.804 122.331 120.400 0.211 0.000 2.302 196 D HA 0.248 4.808 4.640 -0.134 0.000 0.248 196 D C -0.779 175.647 176.300 0.211 0.000 1.094 196 D CA 0.342 54.407 54.000 0.108 0.000 0.897 196 D CB 1.190 42.026 40.800 0.060 0.000 1.200 196 D HN 0.504 nan 8.370 nan 0.000 0.429 197 Y N -1.302 118.982 120.300 -0.027 0.000 2.615 197 Y HA 0.660 5.126 4.550 -0.140 0.000 0.341 197 Y C -0.827 174.904 175.900 -0.283 0.000 1.089 197 Y CA -1.203 56.772 58.100 -0.209 0.000 1.049 197 Y CB 1.348 39.575 38.460 -0.389 0.000 1.296 197 Y HN 0.399 nan 8.280 nan 0.000 0.470 198 E N 0.922 121.012 120.200 -0.183 0.000 2.407 198 E HA 0.500 4.770 4.350 -0.134 0.000 0.279 198 E C -2.193 174.220 176.600 -0.312 0.000 1.012 198 E CA -0.928 55.276 56.400 -0.326 0.000 0.800 198 E CB 1.831 31.502 29.700 -0.047 0.000 1.276 198 E HN 0.418 nan 8.360 nan 0.000 0.452 199 F N 1.023 120.996 119.950 0.037 0.000 2.404 199 F HA 0.443 4.907 4.527 -0.103 0.000 0.345 199 F C 0.373 176.245 175.800 0.120 0.000 1.110 199 F CA -0.314 57.680 58.000 -0.011 0.000 1.130 199 F CB 1.286 40.153 39.000 -0.220 0.000 1.129 199 F HN 0.385 nan 8.300 nan 0.000 0.500 200 E N 2.836 123.248 120.200 0.353 0.000 2.367 200 E HA 0.528 4.798 4.350 -0.134 0.000 0.273 200 E C -1.237 175.540 176.600 0.295 0.000 0.903 200 E CA -1.078 55.498 56.400 0.293 0.000 0.764 200 E CB 3.268 33.211 29.700 0.406 0.000 1.252 200 E HN 0.591 nan 8.360 nan 0.000 0.446 201 M N 2.345 122.027 119.600 0.136 0.000 2.259 201 M HA 0.453 4.853 4.480 -0.134 0.000 0.304 201 M C -2.157 174.151 176.300 0.012 0.000 1.019 201 M CA -0.487 54.881 55.300 0.114 0.000 0.922 201 M CB 1.184 33.799 32.600 0.025 0.000 1.600 201 M HN 0.502 nan 8.290 nan 0.000 0.433 202 W N 2.723 124.061 121.300 0.063 0.000 2.666 202 W HA 0.712 5.290 4.660 -0.137 0.000 0.334 202 W C -0.400 176.270 176.519 0.253 0.000 1.051 202 W CA -0.148 57.307 57.345 0.183 0.000 1.224 202 W CB 2.104 31.689 29.460 0.208 0.000 1.405 202 W HN 0.655 nan 8.180 nan 0.000 0.513 203 T N -0.179 114.662 114.554 0.478 0.000 2.906 203 T HA 0.705 4.974 4.350 -0.134 0.000 0.295 203 T C -1.018 173.676 174.700 -0.010 0.000 1.061 203 T CA -1.208 61.047 62.100 0.258 0.000 1.000 203 T CB 2.398 71.293 68.868 0.045 0.000 1.103 203 T HN 0.530 nan 8.240 nan 0.000 0.486 204 R N 1.432 121.678 120.500 -0.424 0.000 2.561 204 R HA 0.354 4.613 4.340 -0.134 0.000 0.297 204 R C -1.496 174.605 176.300 -0.332 0.000 0.969 204 R CA -0.528 55.138 56.100 -0.723 0.000 0.879 204 R CB 1.267 30.721 30.300 -1.411 0.000 1.178 204 R HN 0.698 nan 8.270 nan 0.000 0.445 205 D N 4.361 124.628 120.400 -0.221 0.000 2.424 205 D HA 0.071 4.630 4.640 -0.134 0.000 0.244 205 D C 0.868 177.096 176.300 -0.120 0.000 1.134 205 D CA 0.039 53.966 54.000 -0.122 0.000 0.881 205 D CB 0.846 41.601 40.800 -0.076 0.000 1.191 205 D HN 0.301 nan 8.370 nan 0.000 0.445 206 L N 0.000 121.180 121.223 -0.072 0.000 2.949 206 L HA 0.000 4.260 4.340 -0.134 0.000 0.249 206 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 206 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502