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 1x10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MALEAVKVAI DATA SEQUENCE EVALEELL 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.138 122.572 120.400 0.058 0.000 2.378 2 K HA 0.874 1.393 4.320 -6.334 0.000 0.252 2 K C -1.074 175.581 176.600 0.092 0.000 0.931 2 K CA -0.859 55.510 56.287 0.136 0.000 0.794 2 K CB 3.259 35.824 32.500 0.109 0.000 1.181 2 K HN 0.415 nan 8.250 nan 0.000 0.425 3 V N 3.498 123.505 119.914 0.155 0.000 2.540 3 V HA 0.374 0.694 4.120 -6.334 0.000 0.302 3 V C -1.028 175.137 176.094 0.118 0.000 1.035 3 V CA -0.993 61.351 62.300 0.074 0.000 0.873 3 V CB 1.691 33.529 31.823 0.026 0.000 0.992 3 V HN 0.558 nan 8.190 nan 0.000 0.428 4 L N 6.493 127.716 121.223 -0.001 0.000 2.313 4 L HA 0.775 1.315 4.340 -6.334 0.000 0.283 4 L C -0.698 176.099 176.870 -0.122 0.000 1.013 4 L CA 0.051 54.877 54.840 -0.024 0.000 0.816 4 L CB 1.701 43.706 42.059 -0.088 0.000 1.236 4 L HN 0.434 nan 8.230 nan 0.000 0.419 5 V N 3.856 123.719 119.914 -0.086 0.000 2.495 5 V HA 0.716 1.036 4.120 -6.334 0.000 0.298 5 V C 0.105 176.121 176.094 -0.129 0.000 1.031 5 V CA -0.190 62.019 62.300 -0.151 0.000 0.871 5 V CB 1.923 33.682 31.823 -0.106 0.000 0.988 5 V HN 0.921 nan 8.190 nan 0.000 0.432 6 T N 1.371 115.819 114.554 -0.176 0.000 2.924 6 T HA 0.916 1.466 4.350 -6.334 0.000 0.291 6 T C -0.068 174.503 174.700 -0.215 0.000 1.045 6 T CA -0.333 61.677 62.100 -0.151 0.000 1.015 6 T CB 2.151 70.964 68.868 -0.091 0.000 1.103 6 T HN 0.995 nan 8.240 nan 0.000 0.496 7 G N 0.112 108.781 108.800 -0.218 0.000 2.798 7 G HA2 0.724 0.884 3.960 -6.334 0.000 0.286 7 G HA3 0.724 0.884 3.960 -6.334 0.000 0.286 7 G C -1.841 172.914 174.900 -0.242 0.000 1.389 7 G CA -1.064 43.945 45.100 -0.153 0.000 0.894 7 G HN 0.638 nan 8.290 nan 0.000 0.488 8 F N 0.000 120.006 119.950 0.093 0.000 2.556 8 F HA 0.418 1.031 4.527 -6.523 0.000 0.327 8 F C 0.828 176.707 175.800 0.132 0.000 1.059 8 F CA -0.801 57.257 58.000 0.095 0.000 0.953 8 F CB 2.156 41.209 39.000 0.088 0.000 1.227 8 F HN 0.676 nan 8.300 nan 0.000 0.478 9 E N 1.628 122.044 120.200 0.360 0.000 2.376 9 E HA 0.358 0.908 4.350 -6.334 0.000 0.254 9 E C -2.738 174.058 176.600 0.326 0.000 1.213 9 E CA -1.909 54.645 56.400 0.257 0.000 0.945 9 E CB -0.047 29.766 29.700 0.188 0.000 1.057 9 E HN 0.138 nan 8.360 nan 0.000 0.479 10 P HA 0.090 nan 4.420 nan 0.000 0.269 10 P C -1.055 176.425 177.300 0.301 0.000 1.215 10 P CA 0.183 63.412 63.100 0.216 0.000 0.780 10 P CB 0.145 31.909 31.700 0.106 0.000 0.898 11 F N -2.969 117.031 119.950 0.084 0.000 2.741 11 F HA 0.639 1.385 4.527 -6.302 0.000 0.313 11 F C 0.699 176.544 175.800 0.074 0.000 1.153 11 F CA -0.577 57.467 58.000 0.073 0.000 0.931 11 F CB 0.415 39.459 39.000 0.073 0.000 1.335 11 F HN 0.538 nan 8.300 nan 0.000 0.460 12 G N 0.280 109.156 108.800 0.127 0.000 2.258 12 G HA2 0.222 0.382 3.960 -6.334 0.000 0.274 12 G HA3 0.222 0.382 3.960 -6.334 0.000 0.274 12 G C 1.270 176.127 174.900 -0.072 0.000 1.021 12 G CA 1.251 46.350 45.100 -0.001 0.000 0.798 12 G HN 2.759 nan 8.290 nan 0.000 0.507 13 G N -1.789 106.986 108.800 -0.040 0.000 2.217 13 G HA2 -0.246 -0.086 3.960 -6.334 0.000 0.246 13 G HA3 -0.246 -0.086 3.960 -6.334 0.000 0.246 13 G C 0.257 175.122 174.900 -0.058 0.000 0.990 13 G CA 0.707 45.786 45.100 -0.036 0.000 0.627 13 G HN 0.910 nan 8.290 nan 0.000 0.522 14 E N 0.467 120.599 120.200 -0.114 0.000 2.392 14 E HA 0.349 0.899 4.350 -6.334 0.000 0.264 14 E C 1.141 177.715 176.600 -0.043 0.000 1.024 14 E CA -0.031 56.313 56.400 -0.094 0.000 0.903 14 E CB 0.881 30.491 29.700 -0.151 0.000 0.963 14 E HN 0.229 nan 8.360 nan 0.000 0.432 15 K N 1.137 121.522 120.400 -0.024 0.000 2.243 15 K HA 0.132 0.652 4.320 -6.334 0.000 0.201 15 K C 0.911 177.519 176.600 0.013 0.000 1.051 15 K CA 0.517 56.802 56.287 -0.004 0.000 0.970 15 K CB -0.053 32.442 32.500 -0.009 0.000 0.755 15 K HN 0.548 nan 8.250 nan 0.000 0.465 16 I N -3.592 116.990 120.570 0.019 0.000 3.074 16 I HA 0.493 0.863 4.170 -6.334 0.000 0.310 16 I C -1.390 174.778 176.117 0.085 0.000 1.153 16 I CA -1.147 60.182 61.300 0.049 0.000 0.993 16 I CB 2.354 40.376 38.000 0.037 0.000 1.237 16 I HN -0.285 nan 8.210 nan 0.000 0.443 17 N N 3.770 122.548 118.700 0.131 0.000 2.519 17 N HA 0.398 1.338 4.740 -6.334 0.000 0.286 17 N C -2.214 173.417 175.510 0.201 0.000 1.079 17 N CA -2.079 51.093 53.050 0.204 0.000 0.878 17 N CB 2.532 41.196 38.487 0.294 0.000 1.375 17 N HN 0.464 nan 8.380 nan 0.000 0.514 18 P HA -0.137 nan 4.420 nan 0.000 0.221 18 P C 1.058 178.532 177.300 0.290 0.000 1.145 18 P CA 1.365 64.627 63.100 0.270 0.000 0.795 18 P CB 0.063 31.956 31.700 0.320 0.000 0.775 19 T N -2.784 111.916 114.554 0.244 0.000 2.995 19 T HA -0.118 0.432 4.350 -6.334 0.000 0.269 19 T C 1.886 176.677 174.700 0.152 0.000 1.091 19 T CA 0.934 63.147 62.100 0.188 0.000 1.128 19 T CB -0.656 68.328 68.868 0.195 0.000 0.891 19 T HN 0.238 nan 8.240 nan 0.000 0.492 20 E N 1.154 121.454 120.200 0.167 0.000 2.047 20 E HA -0.134 0.416 4.350 -6.334 0.000 0.191 20 E C 2.533 179.194 176.600 0.101 0.000 0.987 20 E CA 0.654 57.125 56.400 0.119 0.000 0.799 20 E CB -0.072 29.701 29.700 0.122 0.000 0.752 20 E HN 0.482 nan 8.360 nan 0.000 0.449 21 R N 0.182 120.755 120.500 0.122 0.000 2.096 21 R HA -0.074 0.466 4.340 -6.334 0.000 0.235 21 R C 2.521 178.950 176.300 0.215 0.000 1.127 21 R CA 1.446 57.610 56.100 0.107 0.000 0.968 21 R CB -0.279 29.997 30.300 -0.040 0.000 0.861 21 R HN 0.320 nan 8.270 nan 0.000 0.440 22 I N 0.520 121.258 120.570 0.279 0.000 2.163 22 I HA -0.304 0.065 4.170 -6.334 0.000 0.243 22 I C 2.614 178.777 176.117 0.076 0.000 1.085 22 I CA 1.375 62.780 61.300 0.176 0.000 1.347 22 I CB -0.473 37.571 38.000 0.074 0.000 1.044 22 I HN 0.214 nan 8.210 nan 0.000 0.408 23 A N 0.904 123.754 122.820 0.049 0.000 1.883 23 A HA -0.244 0.276 4.320 -6.334 0.000 0.217 23 A C 2.322 179.918 177.584 0.021 0.000 1.186 23 A CA 1.813 53.856 52.037 0.010 0.000 0.624 23 A CB -0.510 18.486 19.000 -0.007 0.000 0.822 23 A HN 0.339 nan 8.150 nan 0.000 0.444 24 K N -0.681 119.741 120.400 0.038 0.000 2.097 24 K HA -0.130 0.389 4.320 -6.334 0.000 0.205 24 K C 1.434 178.051 176.600 0.029 0.000 1.050 24 K CA 1.368 57.672 56.287 0.029 0.000 0.938 24 K CB -0.216 32.301 32.500 0.029 0.000 0.718 24 K HN 0.368 nan 8.250 nan 0.000 0.442 25 D N 0.831 121.266 120.400 0.058 0.000 2.178 25 D HA -0.071 0.768 4.640 -6.334 0.000 0.202 25 D C 1.693 178.007 176.300 0.023 0.000 0.974 25 D CA 0.911 54.948 54.000 0.061 0.000 0.841 25 D CB 0.087 40.969 40.800 0.136 0.000 0.953 25 D HN 0.127 nan 8.370 nan 0.000 0.478 26 L N 0.143 121.372 121.223 0.010 0.000 2.446 26 L HA 0.047 0.586 4.340 -6.334 0.000 0.219 26 L C 0.560 177.405 176.870 -0.042 0.000 1.116 26 L CA -0.170 54.658 54.840 -0.021 0.000 0.844 26 L CB -0.017 42.024 42.059 -0.030 0.000 0.970 26 L HN -0.145 nan 8.230 nan 0.000 0.457 27 D N 0.508 120.888 120.400 -0.034 0.000 2.458 27 D HA 0.216 1.055 4.640 -6.334 0.000 0.243 27 D C 1.260 177.498 176.300 -0.104 0.000 1.146 27 D CA 1.362 55.326 54.000 -0.059 0.000 0.877 27 D CB 0.901 41.685 40.800 -0.027 0.000 1.176 27 D HN 0.269 nan 8.370 nan 0.000 0.461 28 G N 2.941 111.624 108.800 -0.196 0.000 2.205 28 G HA2 -0.279 -0.119 3.960 -6.334 0.000 0.261 28 G HA3 -0.279 -0.119 3.960 -6.334 0.000 0.261 28 G C 0.784 175.581 174.900 -0.172 0.000 0.980 28 G CA 0.468 45.437 45.100 -0.219 0.000 0.632 28 G HN 0.809 nan 8.290 nan 0.000 0.533 29 I N -1.896 118.595 120.570 -0.133 0.000 3.079 29 I HA 0.762 1.132 4.170 -6.334 0.000 0.295 29 I C 0.068 176.120 176.117 -0.108 0.000 1.094 29 I CA -0.654 60.587 61.300 -0.097 0.000 1.295 29 I CB 0.849 38.810 38.000 -0.066 0.000 1.443 29 I HN -0.003 nan 8.210 nan 0.000 0.607 30 K N 4.381 124.734 120.400 -0.079 0.000 2.427 30 K HA 0.602 1.122 4.320 -6.334 0.000 0.252 30 K C -1.365 175.206 176.600 -0.048 0.000 0.931 30 K CA -0.540 55.706 56.287 -0.070 0.000 0.793 30 K CB 2.590 35.050 32.500 -0.067 0.000 1.211 30 K HN 0.541 nan 8.250 nan 0.000 0.426 31 I N 2.920 123.465 120.570 -0.041 0.000 2.359 31 I HA 0.264 0.634 4.170 -6.334 0.000 0.284 31 I C 0.845 176.946 176.117 -0.026 0.000 1.018 31 I CA 0.046 61.327 61.300 -0.032 0.000 1.173 31 I CB 1.087 39.069 38.000 -0.031 0.000 1.326 31 I HN 0.990 nan 8.210 nan 0.000 0.462 32 G N 5.989 114.775 108.800 -0.024 0.000 2.556 32 G HA2 -0.270 -0.110 3.960 -6.334 0.000 0.283 32 G HA3 -0.270 -0.110 3.960 -6.334 0.000 0.283 32 G C 0.329 175.216 174.900 -0.021 0.000 1.177 32 G CA 0.230 45.318 45.100 -0.020 0.000 0.978 32 G HN 0.590 nan 8.290 nan 0.000 0.554 33 D N 2.002 122.392 120.400 -0.017 0.000 2.402 33 D HA 0.488 1.328 4.640 -6.334 0.000 0.216 33 D C 1.116 177.407 176.300 -0.015 0.000 1.128 33 D CA 0.776 54.765 54.000 -0.017 0.000 0.833 33 D CB 0.309 41.102 40.800 -0.013 0.000 0.971 33 D HN 0.786 nan 8.370 nan 0.000 0.503 34 A N 0.847 123.658 122.820 -0.015 0.000 2.363 34 A HA 0.341 0.861 4.320 -6.334 0.000 0.270 34 A C 0.221 177.793 177.584 -0.020 0.000 1.121 34 A CA -0.265 51.769 52.037 -0.005 0.000 0.800 34 A CB 0.920 19.918 19.000 -0.004 0.000 1.052 34 A HN -0.042 nan 8.150 nan 0.000 0.493 35 Q N 1.650 121.450 119.800 0.001 0.000 2.257 35 Q HA 0.531 1.070 4.340 -6.334 0.000 0.255 35 Q C -1.119 174.843 176.000 -0.063 0.000 0.920 35 Q CA -0.095 55.660 55.803 -0.080 0.000 0.927 35 Q CB 1.369 30.054 28.738 -0.088 0.000 1.229 35 Q HN 0.481 nan 8.270 nan 0.000 0.433 36 V N 5.424 125.224 119.914 -0.191 0.000 2.435 36 V HA 0.516 0.836 4.120 -6.334 0.000 0.290 36 V C -0.793 175.146 176.094 -0.259 0.000 1.030 36 V CA -0.538 61.704 62.300 -0.097 0.000 0.881 36 V CB 0.794 32.571 31.823 -0.076 0.000 0.983 36 V HN 0.650 nan 8.190 nan 0.000 0.445 37 F N 2.210 122.128 119.950 -0.053 0.000 2.482 37 F HA 0.753 1.477 4.527 -6.337 0.000 0.331 37 F C 0.736 176.501 175.800 -0.058 0.000 1.115 37 F CA -0.694 57.277 58.000 -0.049 0.000 0.955 37 F CB 2.034 41.005 39.000 -0.047 0.000 1.136 37 F HN 0.546 nan 8.300 nan 0.000 0.452 38 G N 3.672 112.527 108.800 0.092 0.000 2.478 38 G HA2 0.710 0.870 3.960 -6.334 0.000 0.317 38 G HA3 0.710 0.870 3.960 -6.334 0.000 0.317 38 G C -0.866 174.055 174.900 0.035 0.000 1.259 38 G CA -0.719 44.402 45.100 0.034 0.000 0.933 38 G HN 0.372 nan 8.290 nan 0.000 0.478 39 R N 1.335 121.838 120.500 0.005 0.000 2.744 39 R HA 0.527 1.067 4.340 -6.334 0.000 0.279 39 R C -1.075 175.199 176.300 -0.042 0.000 0.977 39 R CA -0.798 55.299 56.100 -0.005 0.000 0.906 39 R CB 2.292 32.589 30.300 -0.004 0.000 1.197 39 R HN 0.347 nan 8.270 nan 0.000 0.463 40 V N 3.873 123.770 119.914 -0.029 0.000 2.472 40 V HA 0.486 0.806 4.120 -6.334 0.000 0.290 40 V C 0.322 176.383 176.094 -0.055 0.000 1.037 40 V CA -0.731 61.545 62.300 -0.040 0.000 0.908 40 V CB 1.616 33.447 31.823 0.015 0.000 0.985 40 V HN 0.457 nan 8.190 nan 0.000 0.454 41 L N 6.568 127.716 121.223 -0.124 0.000 2.331 41 L HA 0.587 1.126 4.340 -6.334 0.000 0.275 41 L C -2.303 174.638 176.870 0.118 0.000 1.022 41 L CA -1.887 52.905 54.840 -0.080 0.000 0.812 41 L CB 2.487 44.369 42.059 -0.295 0.000 1.257 41 L HN 0.422 nan 8.230 nan 0.000 0.435 42 P HA 0.076 nan 4.420 nan 0.000 0.277 42 P C -0.495 176.891 177.300 0.144 0.000 1.240 42 P CA -0.319 62.860 63.100 0.131 0.000 0.798 42 P CB 1.594 33.333 31.700 0.066 0.000 0.979 43 V N 3.398 123.328 119.914 0.028 0.000 2.056 43 V HA 0.127 0.447 4.120 -6.334 0.000 0.267 43 V C 0.274 176.162 176.094 -0.344 0.000 1.535 43 V CA 0.062 62.196 62.300 -0.277 0.000 1.475 43 V CB -0.163 31.470 31.823 -0.316 0.000 1.441 43 V HN 0.275 nan 8.190 nan 0.000 0.500 44 V N 2.620 122.336 119.914 -0.329 0.000 2.655 44 V HA 0.443 0.762 4.120 -6.334 0.000 0.301 44 V C -0.348 175.549 176.094 -0.327 0.000 1.082 44 V CA -0.888 61.241 62.300 -0.286 0.000 0.899 44 V CB 1.978 33.753 31.823 -0.080 0.000 1.014 44 V HN 0.439 nan 8.190 nan 0.000 0.429 45 F N 3.228 122.999 119.950 -0.298 0.000 2.553 45 F HA 0.481 1.212 4.527 -6.328 0.000 0.356 45 F C 1.636 177.359 175.800 -0.128 0.000 1.142 45 F CA 2.172 59.911 58.000 -0.436 0.000 1.322 45 F CB 0.817 39.527 39.000 -0.483 0.000 1.126 45 F HN 0.857 nan 8.300 nan 0.000 0.599 46 G N 1.967 110.918 108.800 0.250 0.000 4.526 46 G HA2 -0.437 -0.277 3.960 -6.334 0.000 0.217 46 G HA3 -0.437 -0.277 3.960 -6.334 0.000 0.217 46 G C 1.335 176.345 174.900 0.183 0.000 1.428 46 G CA 0.477 45.715 45.100 0.231 0.000 0.928 46 G HN 0.650 nan 8.290 nan 0.000 0.639 47 K N 1.365 121.834 120.400 0.115 0.000 2.063 47 K HA 0.143 0.663 4.320 -6.334 0.000 0.208 47 K C 2.928 179.590 176.600 0.103 0.000 1.048 47 K CA 2.306 58.644 56.287 0.086 0.000 0.928 47 K CB -0.457 32.075 32.500 0.053 0.000 0.713 47 K HN 0.809 nan 8.250 nan 0.000 0.442 48 A N 1.333 124.235 122.820 0.136 0.000 1.933 48 A HA -0.217 0.302 4.320 -6.334 0.000 0.218 48 A C 2.029 179.711 177.584 0.164 0.000 1.175 48 A CA 1.862 53.999 52.037 0.168 0.000 0.628 48 A CB -0.472 18.671 19.000 0.238 0.000 0.814 48 A HN 0.395 nan 8.150 nan 0.000 0.444 49 K N -0.163 120.378 120.400 0.235 0.000 2.057 49 K HA -0.175 0.345 4.320 -6.334 0.000 0.206 49 K C 1.913 178.541 176.600 0.046 0.000 1.050 49 K CA 1.577 57.913 56.287 0.081 0.000 0.935 49 K CB -0.190 32.370 32.500 0.100 0.000 0.715 49 K HN 0.632 nan 8.250 nan 0.000 0.439 50 E N 0.085 120.328 120.200 0.072 0.000 2.038 50 E HA -0.199 0.350 4.350 -6.334 0.000 0.195 50 E C 2.013 178.628 176.600 0.024 0.000 1.000 50 E CA 1.723 58.151 56.400 0.047 0.000 0.803 50 E CB -0.083 29.648 29.700 0.053 0.000 0.750 50 E HN 0.102 nan 8.360 nan 0.000 0.448 51 V N 1.960 121.890 119.914 0.025 0.000 2.295 51 V HA -0.259 0.061 4.120 -6.334 0.000 0.246 51 V C 2.365 178.447 176.094 -0.021 0.000 1.049 51 V CA 1.435 63.738 62.300 0.006 0.000 1.024 51 V CB -0.522 31.308 31.823 0.011 0.000 0.648 51 V HN 0.326 nan 8.190 nan 0.000 0.447 52 L N -0.117 121.086 121.223 -0.034 0.000 1.989 52 L HA -0.186 0.354 4.340 -6.334 0.000 0.211 52 L C 2.902 179.710 176.870 -0.104 0.000 1.071 52 L CA 1.937 56.729 54.840 -0.080 0.000 0.749 52 L CB -0.441 41.549 42.059 -0.115 0.000 0.890 52 L HN 0.374 nan 8.230 nan 0.000 0.431 53 E N 0.430 120.583 120.200 -0.079 0.000 2.058 53 E HA -0.261 0.289 4.350 -6.334 0.000 0.194 53 E C 2.071 178.644 176.600 -0.045 0.000 0.997 53 E CA 1.446 57.803 56.400 -0.071 0.000 0.801 53 E CB -0.256 29.448 29.700 0.007 0.000 0.746 53 E HN 0.556 nan 8.360 nan 0.000 0.450 54 K N 0.175 120.563 120.400 -0.020 0.000 2.063 54 K HA -0.085 0.435 4.320 -6.334 0.000 0.208 54 K C 2.324 178.906 176.600 -0.030 0.000 1.048 54 K CA 1.680 57.962 56.287 -0.009 0.000 0.928 54 K CB -0.294 32.205 32.500 -0.002 0.000 0.713 54 K HN 0.063 nan 8.250 nan 0.000 0.442 55 T N 2.109 116.634 114.554 -0.048 0.000 2.708 55 T HA -0.105 0.445 4.350 -6.334 0.000 0.266 55 T C 1.907 176.553 174.700 -0.090 0.000 1.037 55 T CA 1.077 63.138 62.100 -0.066 0.000 1.146 55 T CB -0.231 68.602 68.868 -0.060 0.000 0.865 55 T HN 0.103 nan 8.240 nan 0.000 0.435 56 L N 0.642 121.799 121.223 -0.110 0.000 2.046 56 L HA -0.118 0.422 4.340 -6.334 0.000 0.208 56 L C 2.812 179.724 176.870 0.069 0.000 1.077 56 L CA 1.558 56.336 54.840 -0.103 0.000 0.747 56 L CB -0.484 41.316 42.059 -0.432 0.000 0.896 56 L HN 0.368 nan 8.230 nan 0.000 0.432 57 E N 0.106 120.345 120.200 0.065 0.000 2.107 57 E HA -0.254 0.296 4.350 -6.334 0.000 0.191 57 E C 2.082 178.685 176.600 0.006 0.000 0.982 57 E CA 0.960 57.441 56.400 0.135 0.000 0.809 57 E CB 0.113 29.885 29.700 0.119 0.000 0.756 57 E HN 0.440 nan 8.360 nan 0.000 0.459 58 E N 0.365 120.541 120.200 -0.041 0.000 2.028 58 E HA -0.176 0.373 4.350 -6.334 0.000 0.191 58 E C 2.052 178.554 176.600 -0.162 0.000 0.988 58 E CA 1.330 57.681 56.400 -0.082 0.000 0.799 58 E CB -0.013 29.643 29.700 -0.073 0.000 0.755 58 E HN 0.370 nan 8.360 nan 0.000 0.447 59 I N 0.180 120.608 120.570 -0.237 0.000 2.585 59 I HA -0.064 0.306 4.170 -6.334 0.000 0.254 59 I C 0.384 176.289 176.117 -0.352 0.000 1.129 59 I CA 0.275 61.322 61.300 -0.423 0.000 1.455 59 I CB 0.065 37.679 38.000 -0.642 0.000 1.111 59 I HN -0.014 nan 8.210 nan 0.000 0.433 60 K N 0.477 120.727 120.400 -0.250 0.000 3.653 60 K HA -0.152 0.368 4.320 -6.334 0.000 0.275 60 K C -2.374 174.072 176.600 -0.256 0.000 0.962 60 K CA -0.305 55.749 56.287 -0.389 0.000 0.773 60 K CB -1.635 30.475 32.500 -0.650 0.000 1.463 60 K HN 0.244 nan 8.250 nan 0.000 0.450 61 P HA 0.019 nan 4.420 nan 0.000 0.272 61 P C 0.310 177.614 177.300 0.007 0.000 1.223 61 P CA -0.227 62.828 63.100 -0.074 0.000 0.784 61 P CB 0.590 32.248 31.700 -0.071 0.000 0.923 62 D N 0.755 121.152 120.400 -0.005 0.000 2.213 62 D HA 0.079 0.918 4.640 -6.334 0.000 0.205 62 D C 0.643 176.950 176.300 0.012 0.000 0.961 62 D CA 1.266 55.274 54.000 0.014 0.000 0.853 62 D CB 0.412 41.213 40.800 0.001 0.000 0.967 62 D HN 0.322 nan 8.370 nan 0.000 0.496 63 I N 0.446 121.010 120.570 -0.009 0.000 2.582 63 I HA 0.423 0.793 4.170 -6.334 0.000 0.292 63 I C -0.907 175.163 176.117 -0.078 0.000 1.066 63 I CA -0.886 60.392 61.300 -0.035 0.000 1.053 63 I CB 2.449 40.426 38.000 -0.038 0.000 1.241 63 I HN -0.246 nan 8.210 nan 0.000 0.421 64 A N 7.541 130.285 122.820 -0.125 0.000 2.335 64 A HA 0.832 1.352 4.320 -6.334 0.000 0.304 64 A C -0.871 176.469 177.584 -0.407 0.000 1.118 64 A CA -0.365 51.506 52.037 -0.277 0.000 0.757 64 A CB 0.787 19.652 19.000 -0.226 0.000 1.188 64 A HN 0.664 nan 8.150 nan 0.000 0.460 65 I N 4.321 124.597 120.570 -0.491 0.000 2.411 65 I HA 0.272 0.641 4.170 -6.334 0.000 0.284 65 I C -0.696 175.061 176.117 -0.599 0.000 1.012 65 I CA -0.515 60.524 61.300 -0.435 0.000 1.119 65 I CB 1.211 39.057 38.000 -0.256 0.000 1.261 65 I HN 0.629 nan 8.210 nan 0.000 0.448 66 H N 5.752 124.611 119.070 -0.351 0.000 2.489 66 H HA 0.479 1.220 4.556 -6.359 0.000 0.322 66 H C -0.467 174.174 175.328 -1.144 0.000 1.091 66 H CA -0.479 55.230 56.048 -0.566 0.000 1.291 66 H CB 2.078 31.643 29.762 -0.328 0.000 1.436 66 H HN 0.192 nan 8.280 nan 0.000 0.480 67 V N 2.124 121.598 119.914 -0.734 0.000 2.628 67 V HA 0.718 1.038 4.120 -6.334 0.000 0.306 67 V C 0.666 176.616 176.094 -0.240 0.000 1.045 67 V CA -0.759 61.161 62.300 -0.634 0.000 0.905 67 V CB 2.020 33.684 31.823 -0.265 0.000 0.997 67 V HN 0.960 nan 8.190 nan 0.000 0.436 68 G N 1.997 110.825 108.800 0.046 0.000 2.690 68 G HA2 0.603 0.763 3.960 -6.334 0.000 0.291 68 G HA3 0.603 0.763 3.960 -6.334 0.000 0.291 68 G C -1.745 173.466 174.900 0.518 0.000 1.403 68 G CA -0.747 44.680 45.100 0.546 0.000 0.864 68 G HN 0.661 nan 8.290 nan 0.000 0.480 69 L N 0.886 122.426 121.223 0.527 0.000 2.326 69 L HA 0.668 1.208 4.340 -6.334 0.000 0.278 69 L C 0.133 177.227 176.870 0.374 0.000 1.092 69 L CA -0.696 54.385 54.840 0.402 0.000 0.810 69 L CB 1.419 43.704 42.059 0.376 0.000 1.153 69 L HN 0.636 nan 8.230 nan 0.000 0.439 70 A N 6.835 129.747 122.820 0.154 0.000 2.664 70 A HA 0.566 1.086 4.320 -6.334 0.000 0.338 70 A C -2.474 174.984 177.584 -0.211 0.000 1.280 70 A CA -1.424 50.569 52.037 -0.072 0.000 0.809 70 A CB 0.280 19.169 19.000 -0.184 0.000 1.114 70 A HN 0.517 nan 8.150 nan 0.000 0.479 71 P HA 0.241 nan 4.420 nan 0.000 0.261 71 P C 1.255 178.399 177.300 -0.260 0.000 1.183 71 P CA 2.187 64.866 63.100 -0.702 0.000 0.761 71 P CB 0.792 32.211 31.700 -0.467 0.000 0.785 72 G N 2.616 111.340 108.800 -0.128 0.000 2.284 72 G HA2 -0.254 -0.094 3.960 -6.334 0.000 0.230 72 G HA3 -0.254 -0.094 3.960 -6.334 0.000 0.230 72 G C 0.353 175.280 174.900 0.046 0.000 1.021 72 G CA -0.435 44.687 45.100 0.037 0.000 0.619 72 G HN 0.535 nan 8.290 nan 0.000 0.510 73 R N 1.099 121.614 120.500 0.025 0.000 2.543 73 R HA 0.480 1.020 4.340 -6.334 0.000 0.277 73 R C 1.818 178.193 176.300 0.126 0.000 1.074 73 R CA 0.625 56.785 56.100 0.100 0.000 1.076 73 R CB 0.875 31.252 30.300 0.128 0.000 0.993 73 R HN 0.428 nan 8.270 nan 0.000 0.459 74 S N 0.593 116.382 115.700 0.149 0.000 2.548 74 S HA 0.293 0.963 4.470 -6.334 0.000 0.215 74 S C 0.486 175.182 174.600 0.161 0.000 0.976 74 S CA 0.087 58.366 58.200 0.132 0.000 0.908 74 S CB 0.574 63.825 63.200 0.085 0.000 0.781 74 S HN 0.612 nan 8.310 nan 0.000 0.519 75 A N 0.759 123.725 122.820 0.243 0.000 2.583 75 A HA 0.670 1.190 4.320 -6.334 0.000 0.289 75 A C -0.742 176.953 177.584 0.185 0.000 1.151 75 A CA -0.891 51.286 52.037 0.234 0.000 0.695 75 A CB 0.466 19.652 19.000 0.310 0.000 1.290 75 A HN 0.187 nan 8.150 nan 0.000 0.419 76 I N 2.181 122.819 120.570 0.112 0.000 2.710 76 I HA 0.227 0.597 4.170 -6.334 0.000 0.286 76 I C 0.686 176.723 176.117 -0.133 0.000 1.181 76 I CA 0.819 62.136 61.300 0.028 0.000 1.430 76 I CB 0.284 38.301 38.000 0.027 0.000 1.367 76 I HN 0.686 nan 8.210 nan 0.000 0.577 77 S N 6.807 122.396 115.700 -0.186 0.000 2.532 77 S HA 0.721 1.390 4.470 -6.334 0.000 0.299 77 S C -0.679 173.841 174.600 -0.133 0.000 1.105 77 S CA -0.868 57.065 58.200 -0.445 0.000 1.018 77 S CB 1.790 64.624 63.200 -0.610 0.000 1.021 77 S HN 0.366 nan 8.310 nan 0.000 0.483 78 I N 2.714 123.203 120.570 -0.134 0.000 2.312 78 I HA 0.299 0.668 4.170 -6.334 0.000 0.290 78 I C -0.015 176.133 176.117 0.053 0.000 1.008 78 I CA -0.613 60.683 61.300 -0.007 0.000 1.226 78 I CB 1.122 39.107 38.000 -0.025 0.000 1.371 78 I HN 0.572 nan 8.210 nan 0.000 0.468 79 E N 6.155 126.445 120.200 0.149 0.000 2.324 79 E HA 0.062 0.612 4.350 -6.334 0.000 0.271 79 E C 0.725 177.423 176.600 0.164 0.000 1.028 79 E CA 0.010 56.517 56.400 0.178 0.000 0.890 79 E CB 1.334 31.179 29.700 0.242 0.000 1.004 79 E HN 0.510 nan 8.360 nan 0.000 0.431 80 R N 3.204 123.803 120.500 0.164 0.000 2.127 80 R HA 0.189 0.728 4.340 -6.334 0.000 0.217 80 R C 0.633 177.116 176.300 0.305 0.000 1.074 80 R CA 0.545 56.759 56.100 0.189 0.000 0.991 80 R CB 0.464 30.862 30.300 0.164 0.000 0.895 80 R HN 0.586 nan 8.270 nan 0.000 0.450 81 I N 0.052 120.782 120.570 0.267 0.000 2.722 81 I HA 0.443 0.812 4.170 -6.334 0.000 0.295 81 I C -1.801 174.430 176.117 0.190 0.000 1.161 81 I CA -1.005 60.450 61.300 0.258 0.000 1.032 81 I CB 2.235 40.375 38.000 0.233 0.000 1.244 81 I HN 0.063 nan 8.210 nan 0.000 0.421 82 A N 6.811 129.755 122.820 0.206 0.000 2.318 82 A HA 0.717 1.237 4.320 -6.334 0.000 0.324 82 A C -0.939 176.822 177.584 0.295 0.000 1.170 82 A CA -0.510 51.678 52.037 0.253 0.000 0.810 82 A CB 1.293 20.477 19.000 0.307 0.000 1.198 82 A HN 0.693 nan 8.150 nan 0.000 0.484 83 V N 0.729 120.761 119.914 0.197 0.000 2.513 83 V HA 0.503 0.823 4.120 -6.334 0.000 0.299 83 V C 0.167 176.160 176.094 -0.168 0.000 1.035 83 V CA -0.980 61.357 62.300 0.061 0.000 0.889 83 V CB 1.652 33.478 31.823 0.006 0.000 0.988 83 V HN 0.769 nan 8.190 nan 0.000 0.440 84 N N 3.154 121.625 118.700 -0.382 0.000 3.103 84 N HA 0.525 1.465 4.740 -6.334 0.000 0.305 84 N C -0.274 175.005 175.510 -0.385 0.000 1.232 84 N CA 0.756 53.339 53.050 -0.779 0.000 1.190 84 N CB -0.358 37.748 38.487 -0.635 0.000 1.461 84 N HN 1.225 nan 8.380 nan 0.000 0.538 85 A N 1.374 124.035 122.820 -0.265 0.000 2.605 85 A HA 0.627 1.147 4.320 -6.334 0.000 0.294 85 A C -1.252 176.282 177.584 -0.083 0.000 1.062 85 A CA -0.667 51.279 52.037 -0.150 0.000 0.682 85 A CB 0.967 19.902 19.000 -0.109 0.000 1.278 85 A HN 0.269 nan 8.150 nan 0.000 0.410 86 I N 1.312 121.823 120.570 -0.098 0.000 2.447 86 I HA 0.492 0.862 4.170 -6.334 0.000 0.287 86 I C -1.238 174.808 176.117 -0.119 0.000 1.023 86 I CA -0.214 61.017 61.300 -0.116 0.000 1.083 86 I CB 2.226 40.045 38.000 -0.301 0.000 1.245 86 I HN 0.604 nan 8.210 nan 0.000 0.434 87 D N 5.556 125.927 120.400 -0.048 0.000 2.527 87 D HA 0.359 1.199 4.640 -6.334 0.000 0.242 87 D C -0.437 175.880 176.300 0.028 0.000 1.285 87 D CA -0.158 53.820 54.000 -0.035 0.000 0.886 87 D CB 1.280 42.063 40.800 -0.029 0.000 1.402 87 D HN 0.569 nan 8.370 nan 0.000 0.528 88 A N 2.511 125.369 122.820 0.062 0.000 2.454 88 A HA 0.240 0.760 4.320 -6.334 0.000 0.260 88 A C 1.468 179.072 177.584 0.034 0.000 1.106 88 A CA -0.204 51.936 52.037 0.171 0.000 0.780 88 A CB 0.608 19.826 19.000 0.364 0.000 1.044 88 A HN 0.533 nan 8.150 nan 0.000 0.498 89 R N 1.658 122.126 120.500 -0.053 0.000 2.153 89 R HA 0.083 0.623 4.340 -6.334 0.000 0.218 89 R C 0.363 176.614 176.300 -0.081 0.000 1.072 89 R CA 1.241 57.296 56.100 -0.076 0.000 0.990 89 R CB -0.224 30.011 30.300 -0.108 0.000 0.889 89 R HN 0.868 nan 8.270 nan 0.000 0.452 90 I N -2.512 117.980 120.570 -0.131 0.000 2.969 90 I HA 0.575 0.945 4.170 -6.334 0.000 0.307 90 I C -2.815 173.348 176.117 0.078 0.000 1.149 90 I CA -3.082 58.179 61.300 -0.065 0.000 1.008 90 I CB 2.590 40.517 38.000 -0.122 0.000 1.232 90 I HN -0.220 nan 8.210 nan 0.000 0.435 91 P HA 0.149 nan 4.420 nan 0.000 0.274 91 P C -1.162 176.322 177.300 0.308 0.000 1.246 91 P CA -0.003 63.226 63.100 0.215 0.000 0.795 91 P CB 0.695 32.471 31.700 0.127 0.000 1.006 92 D N -0.335 120.226 120.400 0.268 0.000 2.414 92 D HA -0.004 0.836 4.640 -6.334 0.000 0.259 92 D C 0.767 177.119 176.300 0.086 0.000 1.269 92 D CA -0.359 53.690 54.000 0.082 0.000 1.028 92 D CB -0.746 39.938 40.800 -0.193 0.000 1.093 92 D HN 0.324 nan 8.370 nan 0.000 0.545 93 N N -0.990 117.725 118.700 0.026 0.000 2.585 93 N HA -0.108 0.832 4.740 -6.334 0.000 0.188 93 N C 0.265 175.807 175.510 0.052 0.000 1.102 93 N CA 0.474 53.561 53.050 0.063 0.000 0.920 93 N CB 0.107 38.628 38.487 0.056 0.000 0.963 93 N HN 0.458 nan 8.380 nan 0.000 0.447 94 E N -0.585 119.641 120.200 0.044 0.000 2.558 94 E HA 0.139 0.689 4.350 -6.334 0.000 0.205 94 E C 0.713 177.346 176.600 0.055 0.000 1.006 94 E CA -0.203 56.225 56.400 0.046 0.000 0.961 94 E CB 0.891 30.613 29.700 0.038 0.000 1.044 94 E HN 0.319 nan 8.360 nan 0.000 0.465 95 G N 2.441 111.282 108.800 0.070 0.000 2.162 95 G HA2 -0.312 -0.153 3.960 -6.334 0.000 0.260 95 G HA3 -0.312 -0.153 3.960 -6.334 0.000 0.260 95 G C 0.140 175.086 174.900 0.077 0.000 0.976 95 G CA 0.069 45.211 45.100 0.070 0.000 0.655 95 G HN 0.152 nan 8.290 nan 0.000 0.533 96 K N 0.501 120.962 120.400 0.102 0.000 2.285 96 K HA 0.356 0.876 4.320 -6.334 0.000 0.286 96 K C 0.152 176.841 176.600 0.148 0.000 1.072 96 K CA -0.290 56.060 56.287 0.105 0.000 0.913 96 K CB 1.095 33.666 32.500 0.119 0.000 1.067 96 K HN 0.171 nan 8.250 nan 0.000 0.479 97 K N 5.650 126.093 120.400 0.072 0.000 2.499 97 K HA 0.244 0.764 4.320 -6.334 0.000 0.215 97 K C -0.578 175.996 176.600 -0.043 0.000 1.041 97 K CA -0.360 55.966 56.287 0.065 0.000 1.031 97 K CB 0.247 32.778 32.500 0.052 0.000 1.479 97 K HN 0.532 nan 8.250 nan 0.000 0.518 98 I N 3.007 123.471 120.570 -0.178 0.000 2.496 98 I HA 0.061 0.431 4.170 -6.334 0.000 0.285 98 I C 0.117 176.108 176.117 -0.209 0.000 1.080 98 I CA 0.241 61.371 61.300 -0.284 0.000 1.404 98 I CB 0.847 38.493 38.000 -0.590 0.000 1.403 98 I HN 0.462 nan 8.210 nan 0.000 0.539 99 E N 5.005 125.117 120.200 -0.147 0.000 2.266 99 E HA 0.218 0.768 4.350 -6.334 0.000 0.268 99 E C -1.233 175.307 176.600 -0.100 0.000 0.879 99 E CA -0.880 55.458 56.400 -0.103 0.000 0.762 99 E CB 1.514 31.175 29.700 -0.066 0.000 1.199 99 E HN 0.486 nan 8.360 nan 0.000 0.422 100 D N 2.394 122.742 120.400 -0.086 0.000 2.890 100 D HA -0.218 0.622 4.640 -6.334 0.000 0.226 100 D C -0.546 175.700 176.300 -0.090 0.000 1.207 100 D CA 1.362 55.315 54.000 -0.078 0.000 0.764 100 D CB -0.467 40.297 40.800 -0.060 0.000 0.948 100 D HN 0.500 nan 8.370 nan 0.000 0.404 101 E N 0.441 120.574 120.200 -0.111 0.000 2.321 101 E HA 0.350 0.900 4.350 -6.334 0.000 0.278 101 E C -2.698 173.829 176.600 -0.121 0.000 0.902 101 E CA -1.810 54.522 56.400 -0.114 0.000 0.758 101 E CB 2.597 32.214 29.700 -0.138 0.000 1.213 101 E HN -0.134 nan 8.360 nan 0.000 0.426 102 P HA 0.145 nan 4.420 nan 0.000 0.274 102 P C 0.400 177.621 177.300 -0.133 0.000 1.237 102 P CA -0.036 62.978 63.100 -0.144 0.000 0.793 102 P CB 1.268 32.892 31.700 -0.128 0.000 0.977 103 I N 0.190 120.639 120.570 -0.202 0.000 2.339 103 I HA -0.035 0.335 4.170 -6.334 0.000 0.245 103 I C 0.642 176.703 176.117 -0.094 0.000 1.096 103 I CA 1.165 62.397 61.300 -0.114 0.000 1.408 103 I CB 0.113 37.973 38.000 -0.233 0.000 1.092 103 I HN 0.029 nan 8.210 nan 0.000 0.423 104 V N 2.334 122.152 119.914 -0.160 0.000 2.398 104 V HA 0.298 0.617 4.120 -6.334 0.000 0.282 104 V C -2.486 173.555 176.094 -0.089 0.000 1.014 104 V CA -1.553 60.687 62.300 -0.099 0.000 0.838 104 V CB 1.011 32.738 31.823 -0.159 0.000 1.018 104 V HN -0.020 nan 8.190 nan 0.000 0.432 105 P HA 0.198 nan 4.420 nan 0.000 0.262 105 P C 1.151 178.436 177.300 -0.025 0.000 1.182 105 P CA 1.647 64.720 63.100 -0.045 0.000 0.761 105 P CB 0.695 32.377 31.700 -0.029 0.000 0.795 106 G N 1.769 110.553 108.800 -0.027 0.000 2.267 106 G HA2 -0.239 -0.079 3.960 -6.334 0.000 0.257 106 G HA3 -0.239 -0.079 3.960 -6.334 0.000 0.257 106 G C 0.534 175.439 174.900 0.008 0.000 0.998 106 G CA 0.125 45.220 45.100 -0.007 0.000 0.620 106 G HN 0.859 nan 8.290 nan 0.000 0.529 107 A N 0.814 123.640 122.820 0.009 0.000 2.296 107 A HA 0.717 1.237 4.320 -6.334 0.000 0.264 107 A C -1.454 176.143 177.584 0.022 0.000 1.097 107 A CA -0.565 51.508 52.037 0.059 0.000 0.811 107 A CB 0.010 19.025 19.000 0.025 0.000 1.072 107 A HN 0.221 nan 8.150 nan 0.000 0.495 108 P HA 0.078 nan 4.420 nan 0.000 0.265 108 P C 0.774 178.003 177.300 -0.118 0.000 1.187 108 P CA 0.319 63.319 63.100 -0.165 0.000 0.766 108 P CB 0.321 31.744 31.700 -0.461 0.000 0.820 109 T N 0.407 114.881 114.554 -0.132 0.000 2.849 109 T HA 0.046 0.596 4.350 -6.334 0.000 0.270 109 T C 0.728 175.377 174.700 -0.085 0.000 1.066 109 T CA 1.738 63.770 62.100 -0.113 0.000 1.130 109 T CB -0.145 68.659 68.868 -0.107 0.000 0.864 109 T HN 0.673 nan 8.240 nan 0.000 0.481 110 A N -0.651 122.080 122.820 -0.149 0.000 2.601 110 A HA 0.700 1.220 4.320 -6.334 0.000 0.291 110 A C -2.193 175.186 177.584 -0.341 0.000 1.075 110 A CA -0.878 51.101 52.037 -0.097 0.000 0.671 110 A CB 0.960 19.876 19.000 -0.139 0.000 1.277 110 A HN 0.238 nan 8.150 nan 0.000 0.417 111 Y N -0.630 119.633 120.300 -0.063 0.000 2.442 111 Y HA 0.579 1.326 4.550 -6.339 0.000 0.344 111 Y C -0.425 175.434 175.900 -0.067 0.000 0.976 111 Y CA -0.368 57.660 58.100 -0.120 0.000 1.040 111 Y CB 2.112 40.493 38.460 -0.131 0.000 1.228 111 Y HN 0.646 nan 8.280 nan 0.000 0.451 112 F N 1.271 121.341 119.950 0.201 0.000 2.389 112 F HA 0.223 0.945 4.527 -6.342 0.000 0.337 112 F C 0.994 176.865 175.800 0.117 0.000 1.112 112 F CA -0.471 57.608 58.000 0.132 0.000 1.192 112 F CB 1.121 40.177 39.000 0.094 0.000 1.185 112 F HN 0.378 nan 8.300 nan 0.000 0.552 113 S N 0.809 116.703 115.700 0.323 0.000 2.568 113 S HA 0.017 0.687 4.470 -6.334 0.000 0.282 113 S C 0.873 175.558 174.600 0.141 0.000 1.338 113 S CA -0.228 58.086 58.200 0.190 0.000 1.045 113 S CB 0.519 63.813 63.200 0.158 0.000 0.873 113 S HN 0.786 nan 8.310 nan 0.000 0.516 114 T N 3.198 117.805 114.554 0.088 0.000 3.145 114 T HA 0.342 0.892 4.350 -6.334 0.000 0.255 114 T C 0.477 175.194 174.700 0.028 0.000 1.039 114 T CA -0.342 61.792 62.100 0.056 0.000 0.928 114 T CB -0.444 68.447 68.868 0.038 0.000 1.029 114 T HN 0.453 nan 8.240 nan 0.000 0.554 115 L N 2.535 123.774 121.223 0.027 0.000 2.418 115 L HA 0.381 0.921 4.340 -6.334 0.000 0.265 115 L C -1.840 175.029 176.870 -0.001 0.000 1.143 115 L CA -2.516 52.327 54.840 0.004 0.000 0.809 115 L CB 0.608 42.667 42.059 -0.001 0.000 1.124 115 L HN -0.050 nan 8.230 nan 0.000 0.456 116 P HA 0.064 nan 4.420 nan 0.000 0.237 116 P C 0.984 178.268 177.300 -0.027 0.000 1.788 116 P CA -0.104 62.984 63.100 -0.020 0.000 1.061 116 P CB -0.214 31.473 31.700 -0.022 0.000 1.967 117 I N -0.511 120.047 120.570 -0.021 0.000 2.208 117 I HA -0.246 0.124 4.170 -6.334 0.000 0.245 117 I C 1.558 177.649 176.117 -0.042 0.000 1.097 117 I CA 1.460 62.746 61.300 -0.024 0.000 1.363 117 I CB -0.734 37.262 38.000 -0.005 0.000 1.051 117 I HN -0.073 nan 8.210 nan 0.000 0.413 118 K N 1.819 122.194 120.400 -0.042 0.000 2.057 118 K HA -0.077 0.442 4.320 -6.334 0.000 0.206 118 K C 2.077 178.638 176.600 -0.064 0.000 1.050 118 K CA 1.475 57.732 56.287 -0.050 0.000 0.935 118 K CB -0.365 32.112 32.500 -0.039 0.000 0.715 118 K HN 0.510 nan 8.250 nan 0.000 0.439 119 K N 0.506 120.876 120.400 -0.051 0.000 2.097 119 K HA -0.002 0.518 4.320 -6.334 0.000 0.205 119 K C 2.268 178.829 176.600 -0.064 0.000 1.050 119 K CA 0.891 57.148 56.287 -0.050 0.000 0.938 119 K CB -0.132 32.346 32.500 -0.036 0.000 0.718 119 K HN 0.064 nan 8.250 nan 0.000 0.442 120 I N 1.115 121.646 120.570 -0.064 0.000 2.179 120 I HA -0.303 0.067 4.170 -6.334 0.000 0.242 120 I C 2.676 178.727 176.117 -0.109 0.000 1.088 120 I CA 1.163 62.422 61.300 -0.070 0.000 1.357 120 I CB -0.170 37.795 38.000 -0.058 0.000 1.051 120 I HN 0.227 nan 8.210 nan 0.000 0.409 121 M N 0.732 120.244 119.600 -0.148 0.000 2.108 121 M HA -0.255 0.425 4.480 -6.334 0.000 0.261 121 M C 2.390 178.408 176.300 -0.470 0.000 1.066 121 M CA 1.812 56.939 55.300 -0.290 0.000 1.107 121 M CB -0.180 32.264 32.600 -0.261 0.000 1.356 121 M HN 0.010 nan 8.290 nan 0.000 0.406 122 K N 0.746 120.981 120.400 -0.276 0.000 2.026 122 K HA -0.226 0.293 4.320 -6.334 0.000 0.208 122 K C 1.930 178.480 176.600 -0.084 0.000 1.048 122 K CA 1.825 58.005 56.287 -0.177 0.000 0.929 122 K CB -0.287 32.167 32.500 -0.077 0.000 0.713 122 K HN 0.216 nan 8.250 nan 0.000 0.439 123 K N 1.091 121.450 120.400 -0.069 0.000 2.057 123 K HA -0.003 0.517 4.320 -6.334 0.000 0.206 123 K C 2.238 178.837 176.600 -0.002 0.000 1.050 123 K CA 1.038 57.311 56.287 -0.025 0.000 0.935 123 K CB -0.341 32.142 32.500 -0.029 0.000 0.715 123 K HN 0.155 nan 8.250 nan 0.000 0.439 124 L N -0.325 120.885 121.223 -0.022 0.000 2.042 124 L HA -0.237 0.303 4.340 -6.334 0.000 0.210 124 L C 2.317 179.273 176.870 0.143 0.000 1.076 124 L CA 1.761 56.623 54.840 0.037 0.000 0.749 124 L CB -0.598 41.477 42.059 0.026 0.000 0.893 124 L HN 0.431 nan 8.230 nan 0.000 0.432 125 H N -0.408 118.672 119.070 0.018 0.000 2.387 125 H HA -0.168 0.588 4.556 -6.334 0.000 0.299 125 H C 2.095 177.432 175.328 0.015 0.000 1.090 125 H CA 1.117 57.178 56.048 0.022 0.000 1.332 125 H CB 0.169 29.947 29.762 0.026 0.000 1.386 125 H HN 0.437 nan 8.280 nan 0.000 0.516 126 E N 0.455 120.739 120.200 0.139 0.000 2.204 126 E HA -0.099 0.451 4.350 -6.334 0.000 0.194 126 E C 1.771 178.403 176.600 0.053 0.000 0.989 126 E CA 0.284 56.728 56.400 0.074 0.000 0.824 126 E CB 0.223 29.951 29.700 0.047 0.000 0.756 126 E HN 0.267 nan 8.360 nan 0.000 0.477 127 R N -0.333 120.200 120.500 0.055 0.000 2.310 127 R HA 0.059 0.598 4.340 -6.334 0.000 0.202 127 R C 0.972 177.295 176.300 0.039 0.000 0.933 127 R CA 0.667 56.789 56.100 0.037 0.000 1.054 127 R CB 0.428 30.744 30.300 0.027 0.000 0.985 127 R HN 0.280 nan 8.270 nan 0.000 0.489 128 G N 1.627 110.458 108.800 0.052 0.000 2.147 128 G HA2 -0.256 -0.096 3.960 -6.334 0.000 0.244 128 G HA3 -0.256 -0.096 3.960 -6.334 0.000 0.244 128 G C 0.104 175.030 174.900 0.044 0.000 1.005 128 G CA -0.039 45.083 45.100 0.037 0.000 0.713 128 G HN 0.302 nan 8.290 nan 0.000 0.515 129 I N 2.372 122.987 120.570 0.075 0.000 2.328 129 I HA 0.269 0.638 4.170 -6.334 0.000 0.287 129 I C -1.776 174.422 176.117 0.135 0.000 1.012 129 I CA -2.416 58.934 61.300 0.082 0.000 1.195 129 I CB 1.602 39.643 38.000 0.068 0.000 1.350 129 I HN -0.098 nan 8.210 nan 0.000 0.464 130 P HA 0.193 nan 4.420 nan 0.000 0.267 130 P C -0.811 176.616 177.300 0.211 0.000 1.205 130 P CA 0.084 63.254 63.100 0.116 0.000 0.765 130 P CB 1.171 32.918 31.700 0.079 0.000 0.828 131 A N 3.737 126.765 122.820 0.346 0.000 2.604 131 A HA 0.760 1.280 4.320 -6.334 0.000 0.295 131 A C -1.640 176.201 177.584 0.428 0.000 1.067 131 A CA -0.630 51.583 52.037 0.293 0.000 0.683 131 A CB 1.312 20.401 19.000 0.148 0.000 1.281 131 A HN 0.615 nan 8.150 nan 0.000 0.407 132 Y N -0.796 119.593 120.300 0.150 0.000 2.655 132 Y HA 0.826 1.585 4.550 -6.319 0.000 0.336 132 Y C -1.285 174.668 175.900 0.089 0.000 1.154 132 Y CA -1.641 56.534 58.100 0.124 0.000 1.055 132 Y CB 0.672 39.199 38.460 0.113 0.000 1.295 132 Y HN 0.399 nan 8.280 nan 0.000 0.465 133 I N 2.300 122.979 120.570 0.182 0.000 2.325 133 I HA 0.349 0.719 4.170 -6.334 0.000 0.291 133 I C 0.257 176.478 176.117 0.174 0.000 1.019 133 I CA -0.007 61.344 61.300 0.086 0.000 1.302 133 I CB 1.147 39.203 38.000 0.093 0.000 1.401 133 I HN 0.664 nan 8.210 nan 0.000 0.485 134 S N 4.630 120.371 115.700 0.068 0.000 2.541 134 S HA 0.382 1.052 4.470 -6.334 0.000 0.283 134 S C 0.643 175.334 174.600 0.151 0.000 1.196 134 S CA -0.461 57.833 58.200 0.156 0.000 1.062 134 S CB 0.295 63.552 63.200 0.094 0.000 1.009 134 S HN 0.667 nan 8.310 nan 0.000 0.502 135 N N 1.899 120.693 118.700 0.156 0.000 2.230 135 N HA 0.183 1.123 4.740 -6.334 0.000 0.202 135 N C -0.901 174.683 175.510 0.123 0.000 1.119 135 N CA -0.186 52.949 53.050 0.141 0.000 0.851 135 N CB 0.730 39.295 38.487 0.129 0.000 0.990 135 N HN 0.385 nan 8.380 nan 0.000 0.497 136 S N -0.272 115.495 115.700 0.111 0.000 2.626 136 S HA 0.517 1.187 4.470 -6.334 0.000 0.275 136 S C -0.564 174.080 174.600 0.072 0.000 1.175 136 S CA -0.655 57.595 58.200 0.083 0.000 0.982 136 S CB 1.084 64.320 63.200 0.060 0.000 1.093 136 S HN 0.141 nan 8.310 nan 0.000 0.472 137 A N 3.159 126.020 122.820 0.069 0.000 2.370 137 A HA 0.680 1.199 4.320 -6.334 0.000 0.238 137 A C 1.321 178.916 177.584 0.017 0.000 1.289 137 A CA 0.495 52.571 52.037 0.065 0.000 0.885 137 A CB -1.218 17.779 19.000 -0.005 0.000 0.961 137 A HN 2.186 nan 8.150 nan 0.000 0.499 138 G N -1.079 107.728 108.800 0.010 0.000 2.725 138 G HA2 -0.130 0.029 3.960 -6.334 0.000 0.220 138 G HA3 -0.130 0.029 3.960 -6.334 0.000 0.220 138 G C -0.111 174.815 174.900 0.044 0.000 1.357 138 G CA -0.198 44.909 45.100 0.011 0.000 0.866 138 G HN 0.650 nan 8.290 nan 0.000 0.548 139 L N 0.149 121.416 121.223 0.073 0.000 3.347 139 L HA 0.372 0.911 4.340 -6.334 0.000 0.306 139 L C 0.455 177.450 176.870 0.209 0.000 1.301 139 L CA -0.403 54.496 54.840 0.098 0.000 0.985 139 L CB 0.130 42.219 42.059 0.049 0.000 1.400 139 L HN 0.575 nan 8.230 nan 0.000 0.601 140 Y N -0.241 120.079 120.300 0.033 0.000 3.052 140 Y HA 0.318 1.055 4.550 -6.355 0.000 0.361 140 Y C 1.310 177.181 175.900 -0.048 0.000 1.255 140 Y CA -0.192 57.930 58.100 0.037 0.000 1.111 140 Y CB 0.368 38.762 38.460 -0.110 0.000 1.361 140 Y HN -0.105 nan 8.280 nan 0.000 0.810 141 L N -0.218 120.510 121.223 -0.824 0.000 2.156 141 L HA -0.124 0.416 4.340 -6.334 0.000 0.208 141 L C 2.221 178.931 176.870 -0.267 0.000 1.095 141 L CA 1.390 55.767 54.840 -0.771 0.000 0.770 141 L CB -0.500 40.752 42.059 -1.345 0.000 0.914 141 L HN 0.476 nan 8.230 nan 0.000 0.439 142 S N -0.085 115.440 115.700 -0.291 0.000 2.356 142 S HA -0.222 0.448 4.470 -6.334 0.000 0.223 142 S C 1.751 176.166 174.600 -0.307 0.000 1.032 142 S CA 1.858 59.898 58.200 -0.267 0.000 1.005 142 S CB -0.434 62.501 63.200 -0.441 0.000 0.867 142 S HN 0.496 nan 8.310 nan 0.000 0.449 143 N N 0.236 118.852 118.700 -0.140 0.000 2.166 143 N HA -0.157 0.783 4.740 -6.334 0.000 0.186 143 N C 1.608 177.205 175.510 0.144 0.000 1.019 143 N CA 1.197 54.241 53.050 -0.011 0.000 0.856 143 N CB -0.387 38.131 38.487 0.052 0.000 0.993 143 N HN 0.441 nan 8.380 nan 0.000 0.426 144 Y N 0.954 121.276 120.300 0.038 0.000 2.097 144 Y HA -0.242 0.490 4.550 -6.363 0.000 0.282 144 Y C 2.268 178.234 175.900 0.111 0.000 1.152 144 Y CA 2.304 60.464 58.100 0.101 0.000 1.136 144 Y CB -0.758 37.769 38.460 0.111 0.000 0.975 144 Y HN 0.093 nan 8.280 nan 0.000 0.498 145 V N -1.176 118.838 119.914 0.167 0.000 2.427 145 V HA -0.277 0.043 4.120 -6.334 0.000 0.248 145 V C 2.363 178.407 176.094 -0.083 0.000 1.051 145 V CA 2.000 64.287 62.300 -0.021 0.000 1.048 145 V CB -1.020 30.847 31.823 0.073 0.000 0.666 145 V HN 0.607 nan 8.190 nan 0.000 0.456 146 M N -0.661 118.995 119.600 0.093 0.000 2.117 146 M HA -0.179 0.500 4.480 -6.334 0.000 0.262 146 M C 2.284 178.646 176.300 0.103 0.000 1.065 146 M CA 2.496 57.895 55.300 0.166 0.000 1.114 146 M CB -0.370 32.343 32.600 0.188 0.000 1.361 146 M HN 0.517 nan 8.290 nan 0.000 0.408 147 Y N 0.918 121.232 120.300 0.022 0.000 2.163 147 Y HA -0.200 0.540 4.550 -6.351 0.000 0.288 147 Y C 1.872 177.767 175.900 -0.009 0.000 1.136 147 Y CA 1.899 60.030 58.100 0.051 0.000 1.147 147 Y CB -0.298 38.193 38.460 0.051 0.000 0.987 147 Y HN 0.187 nan 8.280 nan 0.000 0.509 148 L N -1.026 120.211 121.223 0.023 0.000 2.083 148 L HA -0.250 0.290 4.340 -6.334 0.000 0.209 148 L C 2.799 179.608 176.870 -0.102 0.000 1.083 148 L CA 1.630 56.437 54.840 -0.055 0.000 0.752 148 L CB -0.776 41.174 42.059 -0.181 0.000 0.899 148 L HN 0.220 nan 8.230 nan 0.000 0.433 149 S N -0.002 115.613 115.700 -0.142 0.000 2.355 149 S HA -0.120 0.550 4.470 -6.334 0.000 0.222 149 S C 1.977 176.499 174.600 -0.131 0.000 1.031 149 S CA 1.108 59.251 58.200 -0.095 0.000 0.993 149 S CB -0.155 63.062 63.200 0.028 0.000 0.859 149 S HN 0.294 nan 8.310 nan 0.000 0.453 150 L N 0.350 121.435 121.223 -0.231 0.000 2.141 150 L HA -0.068 0.472 4.340 -6.334 0.000 0.209 150 L C 2.527 178.912 176.870 -0.809 0.000 1.094 150 L CA 1.620 56.194 54.840 -0.443 0.000 0.763 150 L CB -0.549 41.252 42.059 -0.430 0.000 0.908 150 L HN 0.452 nan 8.230 nan 0.000 0.437 151 H N -1.104 117.432 119.070 -0.891 0.000 2.389 151 H HA -0.216 0.538 4.556 -6.337 0.000 0.299 151 H C 2.273 177.365 175.328 -0.394 0.000 1.081 151 H CA 1.959 57.556 56.048 -0.751 0.000 1.345 151 H CB 0.025 29.548 29.762 -0.398 0.000 1.393 151 H HN 0.321 nan 8.280 nan 0.000 0.520 152 H N -0.959 117.877 119.070 -0.390 0.000 2.353 152 H HA -0.097 0.660 4.556 -6.332 0.000 0.300 152 H C 2.569 177.624 175.328 -0.455 0.000 1.090 152 H CA 1.804 57.614 56.048 -0.397 0.000 1.327 152 H CB -0.179 29.396 29.762 -0.311 0.000 1.383 152 H HN 0.315 nan 8.280 nan 0.000 0.508 153 S N -0.622 114.915 115.700 -0.271 0.000 2.356 153 S HA -0.152 0.517 4.470 -6.334 0.000 0.223 153 S C 2.364 176.791 174.600 -0.290 0.000 1.032 153 S CA 1.113 59.160 58.200 -0.254 0.000 1.005 153 S CB -0.658 62.432 63.200 -0.183 0.000 0.867 153 S HN 0.599 nan 8.310 nan 0.000 0.449 154 A N -0.061 122.542 122.820 -0.363 0.000 1.969 154 A HA -0.006 0.514 4.320 -6.334 0.000 0.218 154 A C 2.311 179.733 177.584 -0.270 0.000 1.169 154 A CA 2.066 53.945 52.037 -0.264 0.000 0.635 154 A CB -1.094 17.772 19.000 -0.223 0.000 0.810 154 A HN 0.584 nan 8.150 nan 0.000 0.445 155 T N -1.015 113.283 114.554 -0.427 0.000 3.010 155 T HA 0.049 0.599 4.350 -6.334 0.000 0.252 155 T C 1.668 176.146 174.700 -0.370 0.000 1.047 155 T CA 0.949 62.804 62.100 -0.409 0.000 1.140 155 T CB 0.053 68.573 68.868 -0.579 0.000 0.885 155 T HN 0.269 nan 8.240 nan 0.000 0.464 156 K N 0.086 120.188 120.400 -0.498 0.000 2.360 156 K HA 0.330 0.850 4.320 -6.334 0.000 0.196 156 K C 1.548 178.001 176.600 -0.246 0.000 1.049 156 K CA 0.616 56.622 56.287 -0.468 0.000 1.049 156 K CB 0.833 32.768 32.500 -0.943 0.000 0.881 156 K HN 0.398 nan 8.250 nan 0.000 0.542 157 G N 1.777 110.453 108.800 -0.206 0.000 2.199 157 G HA2 -0.295 -0.136 3.960 -6.334 0.000 0.254 157 G HA3 -0.295 -0.136 3.960 -6.334 0.000 0.254 157 G C -0.120 174.815 174.900 0.059 0.000 0.982 157 G CA 0.814 45.886 45.100 -0.047 0.000 0.632 157 G HN 0.392 nan 8.290 nan 0.000 0.529 158 Y N -1.369 118.908 120.300 -0.039 0.000 2.552 158 Y HA 0.765 1.515 4.550 -6.333 0.000 0.337 158 Y C -2.945 173.009 175.900 0.090 0.000 1.094 158 Y CA -2.668 55.435 58.100 0.005 0.000 1.028 158 Y CB 1.011 39.473 38.460 0.004 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.168 nan 4.420 nan 0.000 0.272 159 P C -0.451 176.886 177.300 0.063 0.000 1.230 159 P CA -0.210 62.980 63.100 0.149 0.000 0.788 159 P CB 1.894 33.637 31.700 0.072 0.000 0.949 160 K N 0.716 121.150 120.400 0.057 0.000 2.097 160 K HA 0.014 0.534 4.320 -6.334 0.000 0.205 160 K C 0.971 177.575 176.600 0.006 0.000 1.050 160 K CA 1.389 57.691 56.287 0.025 0.000 0.938 160 K CB -0.140 32.374 32.500 0.022 0.000 0.718 160 K HN 0.503 nan 8.250 nan 0.000 0.442 161 M N 0.017 119.618 119.600 0.002 0.000 2.395 161 M HA 0.235 0.915 4.480 -6.334 0.000 0.307 161 M C -0.985 175.306 176.300 -0.016 0.000 1.091 161 M CA -0.512 54.785 55.300 -0.006 0.000 0.919 161 M CB 2.553 35.147 32.600 -0.011 0.000 1.662 161 M HN -0.177 nan 8.290 nan 0.000 0.440 162 S N 1.252 116.949 115.700 -0.006 0.000 2.536 162 S HA 0.959 1.629 4.470 -6.334 0.000 0.271 162 S C -0.968 173.660 174.600 0.047 0.000 1.134 162 S CA -0.338 57.865 58.200 0.005 0.000 0.897 162 S CB 1.985 65.199 63.200 0.023 0.000 1.094 162 S HN 1.001 nan 8.310 nan 0.000 0.473 163 G N 1.835 110.673 108.800 0.063 0.000 2.550 163 G HA2 0.643 0.803 3.960 -6.334 0.000 0.293 163 G HA3 0.643 0.803 3.960 -6.334 0.000 0.293 163 G C -2.370 172.628 174.900 0.164 0.000 1.402 163 G CA -0.530 44.643 45.100 0.121 0.000 0.784 163 G HN 0.642 nan 8.290 nan 0.000 0.482 164 F N -0.118 119.864 119.950 0.052 0.000 2.565 164 F HA 0.811 5.266 4.527 -0.120 0.000 0.313 164 F C -0.685 175.099 175.800 -0.028 0.000 1.091 164 F CA -1.104 56.911 58.000 0.026 0.000 0.915 164 F CB 1.985 41.008 39.000 0.040 0.000 1.208 164 F HN 0.331 nan 8.300 nan 0.000 0.453 165 I N 4.804 125.227 120.570 -0.244 0.000 2.466 165 I HA 0.280 0.649 4.170 -6.334 0.000 0.289 165 I C -1.091 175.015 176.117 -0.018 0.000 1.026 165 I CA -0.600 60.666 61.300 -0.056 0.000 1.078 165 I CB 1.974 39.896 38.000 -0.129 0.000 1.249 165 I HN 0.596 nan 8.210 nan 0.000 0.429 166 H N 4.147 123.356 119.070 0.232 0.000 2.463 166 H HA 0.609 1.577 4.556 -5.979 0.000 0.332 166 H C -0.522 174.871 175.328 0.108 0.000 1.127 166 H CA -0.450 55.747 56.048 0.248 0.000 1.238 166 H CB 1.949 31.844 29.762 0.221 0.000 1.478 166 H HN 0.378 nan 8.280 nan 0.000 0.499 167 V N 1.757 121.825 119.914 0.257 0.000 2.815 167 V HA 0.645 0.964 4.120 -6.334 0.000 0.314 167 V C -2.830 173.351 176.094 0.144 0.000 1.064 167 V CA -2.711 59.683 62.300 0.156 0.000 0.952 167 V CB 2.020 33.913 31.823 0.115 0.000 1.020 167 V HN 0.579 nan 8.190 nan 0.000 0.439 168 P HA 0.329 nan 4.420 nan 0.000 0.277 168 P C -1.048 176.331 177.300 0.132 0.000 1.276 168 P CA -0.217 62.939 63.100 0.094 0.000 0.788 168 P CB 0.164 31.940 31.700 0.127 0.000 1.114 169 Y N -0.183 120.179 120.300 0.102 0.000 2.550 169 Y HA 0.076 0.837 4.550 -6.315 0.000 0.343 169 Y C 1.201 177.156 175.900 0.091 0.000 1.245 169 Y CA 0.223 58.375 58.100 0.088 0.000 1.462 169 Y CB -0.466 38.028 38.460 0.056 0.000 1.340 169 Y HN 0.135 nan 8.280 nan 0.000 0.604 170 I N 0.662 121.401 120.570 0.283 0.000 2.577 170 I HA 0.355 0.725 4.170 -6.334 0.000 0.300 170 I C -2.113 174.083 176.117 0.133 0.000 0.990 170 I CA -2.452 58.966 61.300 0.197 0.000 1.283 170 I CB 1.230 39.356 38.000 0.211 0.000 1.411 170 I HN 0.327 nan 8.210 nan 0.000 0.515 171 P HA -0.282 nan 4.420 nan 0.000 0.217 171 P C 1.217 178.523 177.300 0.010 0.000 1.158 171 P CA 2.279 65.408 63.100 0.049 0.000 0.887 171 P CB -0.106 31.624 31.700 0.050 0.000 0.792 172 E N -0.101 120.109 120.200 0.017 0.000 2.267 172 E HA -0.248 0.302 4.350 -6.334 0.000 0.197 172 E C 1.731 178.306 176.600 -0.043 0.000 0.998 172 E CA 1.001 57.396 56.400 -0.009 0.000 0.830 172 E CB -0.932 28.767 29.700 -0.002 0.000 0.751 172 E HN 0.413 nan 8.360 nan 0.000 0.491 173 Q N -0.070 119.698 119.800 -0.053 0.000 2.435 173 Q HA -0.002 0.538 4.340 -6.334 0.000 0.207 173 Q C 1.875 177.700 176.000 -0.292 0.000 0.956 173 Q CA 0.378 56.094 55.803 -0.145 0.000 0.917 173 Q CB 0.220 28.897 28.738 -0.102 0.000 0.997 173 Q HN 0.404 nan 8.270 nan 0.000 0.497 174 I N 0.380 120.818 120.570 -0.221 0.000 2.716 174 I HA -0.162 0.208 4.170 -6.334 0.000 0.259 174 I C 2.034 178.067 176.117 -0.141 0.000 1.172 174 I CA 0.568 61.736 61.300 -0.221 0.000 1.478 174 I CB -0.779 37.148 38.000 -0.123 0.000 1.104 174 I HN 0.171 nan 8.210 nan 0.000 0.439 175 I N 2.478 122.989 120.570 -0.098 0.000 2.091 175 I HA -0.330 0.040 4.170 -6.334 0.000 0.240 175 I C 2.064 178.140 176.117 -0.070 0.000 1.046 175 I CA 2.247 63.506 61.300 -0.068 0.000 1.306 175 I CB -1.733 36.236 38.000 -0.050 0.000 1.018 175 I HN 0.351 nan 8.210 nan 0.000 0.404 176 D N 0.267 120.619 120.400 -0.080 0.000 2.378 176 D HA -0.122 0.718 4.640 -6.334 0.000 0.227 176 D C 1.605 177.859 176.300 -0.076 0.000 1.012 176 D CA 0.575 54.534 54.000 -0.069 0.000 0.905 176 D CB -0.192 40.570 40.800 -0.063 0.000 0.895 176 D HN 0.265 nan 8.370 nan 0.000 0.532 177 K N 0.394 120.734 120.400 -0.101 0.000 2.211 177 K HA 0.123 0.643 4.320 -6.334 0.000 0.201 177 K C 2.105 178.669 176.600 -0.061 0.000 1.052 177 K CA 0.155 56.385 56.287 -0.095 0.000 0.973 177 K CB -0.033 32.380 32.500 -0.146 0.000 0.766 177 K HN 0.312 nan 8.250 nan 0.000 0.466 178 I N 1.116 121.652 120.570 -0.056 0.000 2.151 178 I HA -0.251 0.119 4.170 -6.334 0.000 0.243 178 I C 2.330 178.431 176.117 -0.028 0.000 1.080 178 I CA 1.826 63.104 61.300 -0.037 0.000 1.339 178 I CB -0.700 37.281 38.000 -0.033 0.000 1.039 178 I HN 0.219 nan 8.210 nan 0.000 0.409 179 G N 0.216 108.999 108.800 -0.029 0.000 2.650 179 G HA2 -0.120 0.039 3.960 -6.334 0.000 0.214 179 G HA3 -0.120 0.039 3.960 -6.334 0.000 0.214 179 G C 1.571 176.459 174.900 -0.021 0.000 1.136 179 G CA 0.155 45.242 45.100 -0.022 0.000 0.789 179 G HN 0.164 nan 8.290 nan 0.000 0.536 180 K N 0.123 120.508 120.400 -0.025 0.000 2.418 180 K HA 0.187 0.706 4.320 -6.334 0.000 0.195 180 K C 1.734 178.325 176.600 -0.016 0.000 1.035 180 K CA 0.795 57.069 56.287 -0.022 0.000 1.003 180 K CB 0.617 33.101 32.500 -0.028 0.000 0.793 180 K HN 0.385 nan 8.250 nan 0.000 0.494 181 G N 0.066 108.857 108.800 -0.015 0.000 3.898 181 G HA2 -0.182 -0.022 3.960 -6.334 0.000 0.196 181 G HA3 -0.182 -0.022 3.960 -6.334 0.000 0.196 181 G C -0.207 174.689 174.900 -0.007 0.000 1.322 181 G CA -0.205 44.889 45.100 -0.009 0.000 0.942 181 G HN 0.286 nan 8.290 nan 0.000 0.400 182 Q N 0.136 119.932 119.800 -0.007 0.000 2.458 182 Q HA 0.717 1.257 4.340 -6.334 0.000 0.282 182 Q C -1.172 174.825 176.000 -0.005 0.000 1.106 182 Q CA -0.644 55.158 55.803 -0.001 0.000 0.814 182 Q CB 2.529 31.272 28.738 0.009 0.000 1.425 182 Q HN 0.544 nan 8.270 nan 0.000 0.437 183 V N 4.250 124.165 119.914 0.002 0.000 2.284 183 V HA 0.462 0.782 4.120 -6.334 0.000 0.274 183 V C -2.047 174.061 176.094 0.024 0.000 1.023 183 V CA -1.279 61.021 62.300 -0.000 0.000 0.808 183 V CB 0.655 32.477 31.823 -0.001 0.000 1.035 183 V HN 0.780 nan 8.190 nan 0.000 0.445 184 P HA 0.382 nan 4.420 nan 0.000 0.274 184 P C -2.731 174.640 177.300 0.118 0.000 1.237 184 P CA -1.444 61.722 63.100 0.110 0.000 0.793 184 P CB 0.316 32.147 31.700 0.218 0.000 0.977 185 P HA 0.163 nan 4.420 nan 0.000 0.272 185 P C -0.319 177.085 177.300 0.173 0.000 1.240 185 P CA 0.095 63.269 63.100 0.123 0.000 0.791 185 P CB 0.367 32.132 31.700 0.108 0.000 0.978 186 S N 0.374 116.157 115.700 0.137 0.000 2.638 186 S HA 0.823 1.493 4.470 -6.334 0.000 0.274 186 S C -1.143 173.529 174.600 0.121 0.000 1.157 186 S CA -0.834 57.460 58.200 0.157 0.000 0.826 186 S CB 1.511 64.787 63.200 0.127 0.000 1.139 186 S HN 0.474 nan 8.310 nan 0.000 0.474 187 M N 2.501 122.177 119.600 0.126 0.000 2.371 187 M HA 0.467 1.147 4.480 -6.334 0.000 0.287 187 M C -0.407 175.954 176.300 0.101 0.000 1.149 187 M CA -0.353 55.007 55.300 0.099 0.000 0.929 187 M CB 2.252 34.908 32.600 0.093 0.000 1.683 187 M HN 1.106 nan 8.290 nan 0.000 0.470 188 S N 2.982 118.732 115.700 0.083 0.000 2.558 188 S HA -0.053 0.617 4.470 -6.334 0.000 0.287 188 S C 0.649 175.310 174.600 0.102 0.000 1.321 188 S CA 0.039 58.297 58.200 0.097 0.000 1.048 188 S CB 0.339 63.583 63.200 0.073 0.000 0.844 188 S HN 0.832 nan 8.310 nan 0.000 0.512 189 Y N 2.438 122.768 120.300 0.050 0.000 2.181 189 Y HA -0.102 0.645 4.550 -6.337 0.000 0.288 189 Y C 2.040 177.963 175.900 0.037 0.000 1.146 189 Y CA 2.294 60.422 58.100 0.048 0.000 1.164 189 Y CB -0.595 37.891 38.460 0.043 0.000 0.982 189 Y HN 0.835 nan 8.280 nan 0.000 0.515 190 E N -0.015 120.178 120.200 -0.011 0.000 2.085 190 E HA -0.263 0.287 4.350 -6.334 0.000 0.194 190 E C 2.334 178.858 176.600 -0.127 0.000 0.994 190 E CA 1.880 58.235 56.400 -0.075 0.000 0.801 190 E CB -0.458 29.264 29.700 0.035 0.000 0.743 190 E HN 0.647 nan 8.360 nan 0.000 0.453 191 M N -0.249 119.307 119.600 -0.073 0.000 2.200 191 M HA -0.050 0.629 4.480 -6.334 0.000 0.265 191 M C 2.056 178.302 176.300 -0.090 0.000 1.066 191 M CA 1.570 56.837 55.300 -0.054 0.000 1.127 191 M CB 0.043 32.639 32.600 -0.006 0.000 1.379 191 M HN 0.176 nan 8.290 nan 0.000 0.420 192 A N 0.546 123.288 122.820 -0.131 0.000 1.902 192 A HA -0.170 0.350 4.320 -6.334 0.000 0.217 192 A C 1.988 179.445 177.584 -0.210 0.000 1.181 192 A CA 1.607 53.562 52.037 -0.136 0.000 0.623 192 A CB -1.016 17.916 19.000 -0.115 0.000 0.818 192 A HN 0.581 nan 8.150 nan 0.000 0.443 193 L N -0.054 120.940 121.223 -0.382 0.000 2.017 193 L HA -0.139 0.401 4.340 -6.334 0.000 0.208 193 L C 2.268 179.033 176.870 -0.175 0.000 1.073 193 L CA 2.835 57.472 54.840 -0.339 0.000 0.745 193 L CB -0.691 41.075 42.059 -0.487 0.000 0.894 193 L HN 0.479 nan 8.230 nan 0.000 0.432 194 E N -0.137 119.977 120.200 -0.142 0.000 2.110 194 E HA -0.176 0.374 4.350 -6.334 0.000 0.193 194 E C 2.083 178.644 176.600 -0.066 0.000 0.988 194 E CA 1.467 57.818 56.400 -0.081 0.000 0.804 194 E CB -0.371 29.295 29.700 -0.056 0.000 0.745 194 E HN 0.562 nan 8.360 nan 0.000 0.458 195 A N 0.011 122.791 122.820 -0.068 0.000 1.908 195 A HA -0.164 0.356 4.320 -6.334 0.000 0.218 195 A C 2.489 180.036 177.584 -0.062 0.000 1.181 195 A CA 1.775 53.782 52.037 -0.049 0.000 0.627 195 A CB -0.814 18.164 19.000 -0.037 0.000 0.818 195 A HN 0.207 nan 8.150 nan 0.000 0.445 196 V N 0.081 119.946 119.914 -0.082 0.000 2.358 196 V HA -0.259 0.061 4.120 -6.334 0.000 0.246 196 V C 2.422 178.469 176.094 -0.078 0.000 1.047 196 V CA 2.281 64.528 62.300 -0.089 0.000 1.035 196 V CB -0.686 31.076 31.823 -0.103 0.000 0.658 196 V HN 0.538 nan 8.190 nan 0.000 0.452 197 K N -0.200 120.157 120.400 -0.071 0.000 2.057 197 K HA -0.135 0.385 4.320 -6.334 0.000 0.207 197 K C 2.095 178.665 176.600 -0.050 0.000 1.049 197 K CA 1.405 57.657 56.287 -0.058 0.000 0.931 197 K CB -0.414 32.055 32.500 -0.052 0.000 0.714 197 K HN 0.331 nan 8.250 nan 0.000 0.440 198 V N 1.430 121.316 119.914 -0.047 0.000 2.343 198 V HA -0.268 0.052 4.120 -6.334 0.000 0.247 198 V C 2.369 178.436 176.094 -0.043 0.000 1.051 198 V CA 2.041 64.318 62.300 -0.039 0.000 1.036 198 V CB -0.690 31.114 31.823 -0.032 0.000 0.654 198 V HN 0.367 nan 8.190 nan 0.000 0.451 199 A N -0.062 122.727 122.820 -0.052 0.000 1.908 199 A HA -0.196 0.324 4.320 -6.334 0.000 0.218 199 A C 2.175 179.725 177.584 -0.057 0.000 1.181 199 A CA 2.027 54.030 52.037 -0.057 0.000 0.627 199 A CB -0.552 18.407 19.000 -0.070 0.000 0.818 199 A HN 0.523 nan 8.150 nan 0.000 0.445 200 I N -0.484 120.050 120.570 -0.060 0.000 2.179 200 I HA -0.272 0.097 4.170 -6.334 0.000 0.242 200 I C 2.512 178.604 176.117 -0.042 0.000 1.088 200 I CA 1.713 62.980 61.300 -0.055 0.000 1.357 200 I CB -0.537 37.429 38.000 -0.056 0.000 1.051 200 I HN 0.433 nan 8.210 nan 0.000 0.409 201 E N 0.419 120.597 120.200 -0.038 0.000 2.058 201 E HA -0.190 0.359 4.350 -6.334 0.000 0.194 201 E C 2.308 178.891 176.600 -0.028 0.000 0.997 201 E CA 1.484 57.866 56.400 -0.030 0.000 0.801 201 E CB -0.152 29.531 29.700 -0.028 0.000 0.746 201 E HN 0.291 nan 8.360 nan 0.000 0.450 202 V N 1.370 121.266 119.914 -0.031 0.000 2.343 202 V HA -0.265 0.055 4.120 -6.334 0.000 0.247 202 V C 2.306 178.384 176.094 -0.028 0.000 1.051 202 V CA 1.774 64.057 62.300 -0.029 0.000 1.036 202 V CB -0.739 31.064 31.823 -0.034 0.000 0.654 202 V HN 0.325 nan 8.190 nan 0.000 0.451 203 A N -0.100 122.701 122.820 -0.032 0.000 1.877 203 A HA -0.156 0.364 4.320 -6.334 0.000 0.216 203 A C 2.232 179.802 177.584 -0.023 0.000 1.186 203 A CA 1.805 53.824 52.037 -0.029 0.000 0.620 203 A CB -0.571 18.406 19.000 -0.038 0.000 0.822 203 A HN 0.480 nan 8.150 nan 0.000 0.443 204 L N -0.645 120.564 121.223 -0.023 0.000 2.012 204 L HA -0.245 0.295 4.340 -6.334 0.000 0.210 204 L C 2.608 179.469 176.870 -0.015 0.000 1.073 204 L CA 1.884 56.714 54.840 -0.018 0.000 0.748 204 L CB -0.636 41.412 42.059 -0.018 0.000 0.891 204 L HN 0.481 nan 8.230 nan 0.000 0.431 205 E N -0.471 119.719 120.200 -0.016 0.000 2.204 205 E HA -0.266 0.284 4.350 -6.334 0.000 0.195 205 E C 1.999 178.592 176.600 -0.013 0.000 0.990 205 E CA 0.987 57.379 56.400 -0.014 0.000 0.821 205 E CB 0.029 29.720 29.700 -0.015 0.000 0.750 205 E HN 0.337 nan 8.360 nan 0.000 0.477 206 E N 0.887 121.079 120.200 -0.014 0.000 2.106 206 E HA -0.075 0.475 4.350 -6.334 0.000 0.192 206 E C 0.783 177.378 176.600 -0.009 0.000 0.984 206 E CA 0.550 56.942 56.400 -0.012 0.000 0.806 206 E CB 0.047 29.738 29.700 -0.014 0.000 0.750 206 E HN 0.151 nan 8.360 nan 0.000 0.458 207 L N 2.184 123.401 121.223 -0.009 0.000 2.697 207 L HA 0.105 0.645 4.340 -6.334 0.000 0.239 207 L C -0.086 176.780 176.870 -0.006 0.000 1.430 207 L CA -0.273 54.563 54.840 -0.006 0.000 1.193 207 L CB -1.094 40.962 42.059 -0.006 0.000 1.516 207 L HN 0.229 nan 8.230 nan 0.000 0.439 208 L N 0.000 121.219 121.223 -0.006 0.000 2.949 208 L HA 0.000 0.540 4.340 -6.334 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502