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 2a38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTQAPTFTQ PLQSVVVLEG STATFEAHIS GFPVPEVSWF RDGQVISTST DATA SEQUENCE LPGVQISFSD GRAKLTIPAV TKANSGRYSL KATNGSGQAT STAELLVKAE DATA SEQUENCE TAPPNFVQRL QSMTVRQGSQ VRLQVRVTGI PTPVVKFYRD GAEIQSSLDF DATA SEQUENCE QISQEGDLYS LLIAEAYPED SGTYSVNATN SVGRATSTAE LLVQ 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 0.000 176.179 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.129 55.300 -0.285 0.000 0.988 1 M CB 0.000 32.338 32.600 -0.437 0.000 1.302 2 T N 2.298 116.766 114.554 -0.144 0.000 2.884 2 T HA 0.420 1.857 4.350 -4.855 0.000 0.298 2 T C 0.355 175.169 174.700 0.190 0.000 0.998 2 T CA 0.080 62.189 62.100 0.015 0.000 1.124 2 T CB 0.496 69.367 68.868 0.005 0.000 0.931 2 T HN 0.706 nan 8.240 nan 0.000 0.531 3 T N 1.572 116.291 114.554 0.274 0.000 2.926 3 T HA 0.346 1.784 4.350 -4.855 0.000 0.307 3 T C -0.376 174.435 174.700 0.185 0.000 1.059 3 T CA -0.802 61.487 62.100 0.314 0.000 1.122 3 T CB 0.858 69.813 68.868 0.145 0.000 0.972 3 T HN 0.730 nan 8.240 nan 0.000 0.545 4 Q N 0.919 120.818 119.800 0.165 0.000 2.327 4 Q HA 0.539 1.966 4.340 -4.855 0.000 0.265 4 Q C -0.932 175.103 176.000 0.059 0.000 0.993 4 Q CA -0.981 54.882 55.803 0.099 0.000 0.885 4 Q CB 1.897 30.700 28.738 0.108 0.000 1.379 4 Q HN 1.110 nan 8.270 nan 0.000 0.408 5 A N 4.323 127.162 122.820 0.032 0.000 2.448 5 A HA 0.439 1.846 4.320 -4.855 0.000 0.239 5 A C -2.320 175.263 177.584 -0.001 0.000 1.080 5 A CA -0.695 51.347 52.037 0.009 0.000 0.779 5 A CB -0.348 18.657 19.000 0.008 0.000 1.026 5 A HN 0.560 nan 8.150 nan 0.000 0.499 6 P HA 0.280 nan 4.420 nan 0.000 0.268 6 P C -0.260 176.998 177.300 -0.070 0.000 1.205 6 P CA 0.382 63.435 63.100 -0.078 0.000 0.771 6 P CB 0.869 32.501 31.700 -0.114 0.000 0.858 7 T N 2.303 116.781 114.554 -0.127 0.000 2.923 7 T HA 0.563 2.001 4.350 -4.855 0.000 0.311 7 T C -1.622 172.980 174.700 -0.163 0.000 1.183 7 T CA -0.524 61.547 62.100 -0.048 0.000 1.020 7 T CB 0.254 69.130 68.868 0.013 0.000 1.165 7 T HN -0.055 nan 8.240 nan 0.000 0.482 8 F N 3.267 123.230 119.950 0.021 0.000 2.371 8 F HA 0.284 1.841 4.527 -4.950 0.000 0.363 8 F C 2.055 177.890 175.800 0.059 0.000 1.122 8 F CA -0.521 57.503 58.000 0.040 0.000 1.129 8 F CB 1.578 40.588 39.000 0.016 0.000 1.173 8 F HN 0.729 nan 8.300 nan 0.000 0.489 9 T N -0.934 113.731 114.554 0.184 0.000 3.055 9 T HA 0.049 1.487 4.350 -4.855 0.000 0.265 9 T C 0.512 175.306 174.700 0.158 0.000 1.111 9 T CA 0.556 62.738 62.100 0.137 0.000 1.118 9 T CB 0.052 68.971 68.868 0.086 0.000 0.909 9 T HN 0.339 nan 8.240 nan 0.000 0.501 10 Q N 1.720 121.678 119.800 0.263 0.000 2.309 10 Q HA 0.417 1.844 4.340 -4.855 0.000 0.254 10 Q C -2.960 173.225 176.000 0.309 0.000 0.938 10 Q CA -1.988 53.969 55.803 0.255 0.000 0.789 10 Q CB 2.951 31.884 28.738 0.324 0.000 1.313 10 Q HN 0.251 nan 8.270 nan 0.000 0.438 11 P HA 0.278 nan 4.420 nan 0.000 0.279 11 P C -0.136 177.213 177.300 0.082 0.000 1.276 11 P CA -0.549 62.590 63.100 0.064 0.000 0.801 11 P CB 1.282 32.964 31.700 -0.030 0.000 1.127 12 L N 1.002 122.219 121.223 -0.011 0.000 2.426 12 L HA 0.150 1.577 4.340 -4.855 0.000 0.271 12 L C 0.999 177.949 176.870 0.133 0.000 1.169 12 L CA 0.040 54.944 54.840 0.106 0.000 0.836 12 L CB -0.031 42.027 42.059 -0.001 0.000 1.112 12 L HN 0.279 nan 8.230 nan 0.000 0.465 13 Q N 2.094 122.034 119.800 0.234 0.000 2.322 13 Q HA 0.330 1.757 4.340 -4.855 0.000 0.265 13 Q C -0.530 175.627 176.000 0.262 0.000 0.985 13 Q CA -0.421 55.492 55.803 0.183 0.000 0.849 13 Q CB 2.102 30.918 28.738 0.131 0.000 1.274 13 Q HN 0.585 nan 8.270 nan 0.000 0.449 14 S N 0.777 116.600 115.700 0.204 0.000 2.563 14 S HA 0.259 1.817 4.470 -4.855 0.000 0.284 14 S C -0.113 174.557 174.600 0.118 0.000 1.331 14 S CA -0.297 58.039 58.200 0.226 0.000 1.047 14 S CB 0.674 63.958 63.200 0.140 0.000 0.859 14 S HN 0.450 nan 8.310 nan 0.000 0.514 15 V N 3.892 123.839 119.914 0.054 0.000 2.888 15 V HA 0.521 1.728 4.120 -4.855 0.000 0.309 15 V C -1.188 174.868 176.094 -0.064 0.000 1.114 15 V CA -0.620 61.639 62.300 -0.068 0.000 0.940 15 V CB 2.199 33.881 31.823 -0.236 0.000 1.021 15 V HN 0.595 nan 8.190 nan 0.000 0.426 16 V N 6.922 126.806 119.914 -0.049 0.000 2.333 16 V HA 0.518 1.725 4.120 -4.855 0.000 0.274 16 V C -0.013 176.045 176.094 -0.060 0.000 1.028 16 V CA -0.356 61.922 62.300 -0.036 0.000 0.851 16 V CB 1.367 33.181 31.823 -0.014 0.000 1.000 16 V HN 0.691 nan 8.190 nan 0.000 0.456 17 V N 6.724 126.596 119.914 -0.071 0.000 2.715 17 V HA 0.606 1.813 4.120 -4.855 0.000 0.310 17 V C -0.545 175.519 176.094 -0.050 0.000 1.054 17 V CA -0.873 61.380 62.300 -0.078 0.000 0.928 17 V CB 2.115 33.867 31.823 -0.120 0.000 1.007 17 V HN 0.741 nan 8.190 nan 0.000 0.437 18 L N 4.909 126.105 121.223 -0.045 0.000 2.319 18 L HA 0.411 1.838 4.340 -4.855 0.000 0.280 18 L C 0.593 177.444 176.870 -0.030 0.000 1.099 18 L CA 0.481 55.303 54.840 -0.031 0.000 0.828 18 L CB 0.694 42.736 42.059 -0.028 0.000 1.150 18 L HN 0.750 nan 8.230 nan 0.000 0.442 19 E N 3.587 123.774 120.200 -0.021 0.000 2.696 19 E HA 0.012 1.449 4.350 -4.855 0.000 0.270 19 E C 1.077 177.664 176.600 -0.021 0.000 0.958 19 E CA 1.238 57.628 56.400 -0.017 0.000 0.964 19 E CB 0.175 29.870 29.700 -0.010 0.000 0.948 19 E HN 0.977 nan 8.360 nan 0.000 0.472 20 G N 2.572 111.359 108.800 -0.021 0.000 2.284 20 G HA2 -0.334 0.713 3.960 -4.855 0.000 0.261 20 G HA3 -0.334 0.713 3.960 -4.855 0.000 0.261 20 G C 0.515 175.398 174.900 -0.030 0.000 0.997 20 G CA 0.539 45.626 45.100 -0.022 0.000 0.621 20 G HN 0.510 nan 8.290 nan 0.000 0.534 21 S N 0.565 116.243 115.700 -0.037 0.000 2.634 21 S HA 0.589 2.146 4.470 -4.855 0.000 0.261 21 S C 0.774 175.338 174.600 -0.059 0.000 1.271 21 S CA 0.357 58.531 58.200 -0.045 0.000 0.985 21 S CB 1.105 64.276 63.200 -0.048 0.000 0.968 21 S HN 1.162 nan 8.310 nan 0.000 0.568 22 T N -0.464 114.050 114.554 -0.066 0.000 2.856 22 T HA 0.694 2.131 4.350 -4.855 0.000 0.292 22 T C -0.391 174.237 174.700 -0.121 0.000 0.980 22 T CA -0.849 61.201 62.100 -0.083 0.000 1.091 22 T CB 1.027 69.853 68.868 -0.070 0.000 0.936 22 T HN 0.619 nan 8.240 nan 0.000 0.503 23 A N 2.873 125.597 122.820 -0.160 0.000 2.342 23 A HA 0.734 2.141 4.320 -4.855 0.000 0.323 23 A C 0.041 177.451 177.584 -0.290 0.000 1.125 23 A CA -0.844 51.040 52.037 -0.256 0.000 0.785 23 A CB 1.222 20.036 19.000 -0.310 0.000 1.221 23 A HN 0.896 nan 8.150 nan 0.000 0.463 24 T N 1.890 116.240 114.554 -0.340 0.000 2.879 24 T HA 0.541 1.978 4.350 -4.855 0.000 0.290 24 T C -1.036 173.476 174.700 -0.312 0.000 0.993 24 T CA -0.015 61.928 62.100 -0.262 0.000 0.975 24 T CB 0.519 69.312 68.868 -0.126 0.000 0.981 24 T HN 0.389 nan 8.240 nan 0.000 0.439 25 F N 2.167 122.063 119.950 -0.089 0.000 2.458 25 F HA 0.571 2.187 4.527 -4.851 0.000 0.336 25 F C 0.620 176.518 175.800 0.163 0.000 1.114 25 F CA -0.663 57.362 58.000 0.041 0.000 0.987 25 F CB 1.399 40.434 39.000 0.058 0.000 1.130 25 F HN 0.412 nan 8.300 nan 0.000 0.458 26 E N 2.829 123.282 120.200 0.423 0.000 2.340 26 E HA 0.812 2.249 4.350 -4.855 0.000 0.273 26 E C -1.919 174.879 176.600 0.330 0.000 0.891 26 E CA -0.822 55.782 56.400 0.340 0.000 0.757 26 E CB 2.446 32.266 29.700 0.199 0.000 1.231 26 E HN 0.719 nan 8.360 nan 0.000 0.439 27 A N 3.342 126.324 122.820 0.270 0.000 2.606 27 A HA 0.555 1.962 4.320 -4.855 0.000 0.293 27 A C -1.670 175.988 177.584 0.124 0.000 1.082 27 A CA -0.634 51.573 52.037 0.282 0.000 0.685 27 A CB 1.404 20.624 19.000 0.366 0.000 1.284 27 A HN 0.665 nan 8.150 nan 0.000 0.408 28 H N 0.809 120.022 119.070 0.239 0.000 2.505 28 H HA 0.554 2.212 4.556 -4.831 0.000 0.338 28 H C -1.064 174.299 175.328 0.059 0.000 1.057 28 H CA -0.051 56.092 56.048 0.159 0.000 1.202 28 H CB 1.418 31.255 29.762 0.125 0.000 1.466 28 H HN 0.494 nan 8.280 nan 0.000 0.499 29 I N 1.738 122.351 120.570 0.072 0.000 2.474 29 I HA 0.172 1.429 4.170 -4.855 0.000 0.294 29 I C 0.325 176.439 176.117 -0.005 0.000 1.005 29 I CA -0.392 60.808 61.300 -0.166 0.000 1.113 29 I CB 2.049 39.846 38.000 -0.338 0.000 1.289 29 I HN 0.334 nan 8.210 nan 0.000 0.436 30 S N 3.182 118.848 115.700 -0.057 0.000 2.704 30 S HA 0.983 2.540 4.470 -4.855 0.000 0.305 30 S C -0.433 174.171 174.600 0.007 0.000 1.107 30 S CA -0.219 57.992 58.200 0.017 0.000 0.993 30 S CB 1.891 65.106 63.200 0.025 0.000 1.110 30 S HN 1.019 nan 8.310 nan 0.000 0.534 31 G N 0.937 109.778 108.800 0.068 0.000 2.352 31 G HA2 0.371 1.418 3.960 -4.855 0.000 0.303 31 G HA3 0.371 1.418 3.960 -4.855 0.000 0.303 31 G C -2.090 172.924 174.900 0.190 0.000 1.593 31 G CA -0.776 44.374 45.100 0.084 0.000 0.963 31 G HN 0.743 nan 8.290 nan 0.000 0.685 32 F N 1.922 121.871 119.950 -0.001 0.000 2.607 32 F HA 0.672 2.284 4.527 -4.857 0.000 0.322 32 F C -2.528 173.274 175.800 0.003 0.000 1.176 32 F CA -1.794 56.208 58.000 0.004 0.000 0.977 32 F CB 2.656 41.657 39.000 0.002 0.000 1.242 32 F HN 0.393 nan 8.300 nan 0.000 0.465 33 P HA 0.092 nan 4.420 nan 0.000 0.271 33 P C -0.778 176.384 177.300 -0.231 0.000 1.233 33 P CA -0.243 62.365 63.100 -0.819 0.000 0.789 33 P CB 0.523 31.879 31.700 -0.573 0.000 0.951 34 V N 3.672 123.537 119.914 -0.081 0.000 2.584 34 V HA 0.006 1.214 4.120 -4.855 0.000 0.303 34 V C -1.382 174.743 176.094 0.052 0.000 1.035 34 V CA -0.514 61.823 62.300 0.062 0.000 1.172 34 V CB -0.734 31.148 31.823 0.100 0.000 0.896 34 V HN 0.643 nan 8.190 nan 0.000 0.486 35 P HA 0.180 nan 4.420 nan 0.000 0.272 35 P C -0.371 176.928 177.300 -0.001 0.000 1.230 35 P CA -0.421 62.675 63.100 -0.007 0.000 0.788 35 P CB 0.858 32.513 31.700 -0.075 0.000 0.949 36 E N 0.188 120.360 120.200 -0.047 0.000 2.259 36 E HA 0.326 1.764 4.350 -4.855 0.000 0.281 36 E C -0.525 175.978 176.600 -0.162 0.000 1.027 36 E CA -0.746 55.622 56.400 -0.053 0.000 0.838 36 E CB 1.187 30.872 29.700 -0.025 0.000 1.066 36 E HN 0.171 nan 8.360 nan 0.000 0.401 37 V N 2.274 122.034 119.914 -0.256 0.000 2.581 37 V HA 0.450 1.657 4.120 -4.855 0.000 0.303 37 V C -0.185 175.797 176.094 -0.186 0.000 1.041 37 V CA -0.399 61.677 62.300 -0.374 0.000 0.907 37 V CB 1.905 33.233 31.823 -0.824 0.000 0.994 37 V HN 0.643 nan 8.190 nan 0.000 0.442 38 S N 3.261 118.862 115.700 -0.166 0.000 2.546 38 S HA 0.644 2.201 4.470 -4.855 0.000 0.272 38 S C -1.884 172.687 174.600 -0.048 0.000 1.140 38 S CA -0.594 57.578 58.200 -0.046 0.000 0.920 38 S CB 0.948 64.178 63.200 0.049 0.000 1.083 38 S HN 0.519 nan 8.310 nan 0.000 0.476 39 W N 3.329 124.581 121.300 -0.081 0.000 2.516 39 W HA 0.774 5.492 4.660 0.097 0.000 0.343 39 W C -0.712 175.693 176.519 -0.191 0.000 1.094 39 W CA -0.490 56.866 57.345 0.019 0.000 1.250 39 W CB 0.956 30.430 29.460 0.024 0.000 1.308 39 W HN 0.515 nan 8.180 nan 0.000 0.588 40 F N 0.705 120.773 119.950 0.197 0.000 2.626 40 F HA 0.555 2.147 4.527 -4.891 0.000 0.311 40 F C -0.321 175.444 175.800 -0.058 0.000 1.088 40 F CA -1.693 56.335 58.000 0.047 0.000 0.949 40 F CB 2.111 41.102 39.000 -0.015 0.000 1.322 40 F HN 0.118 nan 8.300 nan 0.000 0.461 41 R N 1.475 121.997 120.500 0.037 0.000 2.500 41 R HA 0.295 1.722 4.340 -4.855 0.000 0.299 41 R C -1.427 174.807 176.300 -0.109 0.000 1.038 41 R CA -0.337 55.624 56.100 -0.233 0.000 0.903 41 R CB 0.780 30.804 30.300 -0.461 0.000 1.177 41 R HN 0.803 nan 8.270 nan 0.000 0.455 42 D N 3.632 123.974 120.400 -0.095 0.000 2.723 42 D HA -0.178 1.549 4.640 -4.855 0.000 0.236 42 D C 0.532 176.829 176.300 -0.006 0.000 1.138 42 D CA 1.738 55.709 54.000 -0.049 0.000 0.676 42 D CB -0.942 39.826 40.800 -0.053 0.000 1.069 42 D HN 1.114 nan 8.370 nan 0.000 0.430 43 G N -0.002 108.812 108.800 0.024 0.000 2.143 43 G HA2 -0.318 0.729 3.960 -4.855 0.000 0.248 43 G HA3 -0.318 0.729 3.960 -4.855 0.000 0.248 43 G C 0.045 175.047 174.900 0.171 0.000 0.991 43 G CA 0.607 45.738 45.100 0.051 0.000 0.689 43 G HN 0.517 nan 8.290 nan 0.000 0.522 44 Q N -0.982 118.953 119.800 0.225 0.000 2.289 44 Q HA 0.569 1.996 4.340 -4.855 0.000 0.270 44 Q C -0.059 175.976 176.000 0.058 0.000 1.038 44 Q CA -0.920 54.986 55.803 0.172 0.000 0.812 44 Q CB 3.149 31.919 28.738 0.053 0.000 1.300 44 Q HN 0.473 nan 8.270 nan 0.000 0.427 45 V N 4.068 123.880 119.914 -0.171 0.000 2.720 45 V HA 0.058 1.266 4.120 -4.855 0.000 0.307 45 V C -0.280 175.675 176.094 -0.231 0.000 1.071 45 V CA 0.594 62.580 62.300 -0.523 0.000 1.199 45 V CB 0.155 31.665 31.823 -0.522 0.000 0.900 45 V HN 0.613 nan 8.190 nan 0.000 0.494 46 I N 7.151 127.610 120.570 -0.185 0.000 2.440 46 I HA 0.596 1.853 4.170 -4.855 0.000 0.294 46 I C 0.264 176.349 176.117 -0.054 0.000 0.995 46 I CA 0.253 61.517 61.300 -0.060 0.000 1.306 46 I CB 1.676 39.693 38.000 0.028 0.000 1.407 46 I HN 0.895 nan 8.210 nan 0.000 0.501 47 S N 1.934 117.611 115.700 -0.037 0.000 2.636 47 S HA 0.321 1.878 4.470 -4.855 0.000 0.268 47 S C -0.629 173.958 174.600 -0.022 0.000 1.159 47 S CA -0.886 57.296 58.200 -0.030 0.000 0.815 47 S CB 1.489 64.668 63.200 -0.035 0.000 1.130 47 S HN 0.449 nan 8.310 nan 0.000 0.471 48 T N 2.452 116.996 114.554 -0.018 0.000 3.455 48 T HA 0.564 2.001 4.350 -4.855 0.000 0.286 48 T C 0.942 175.636 174.700 -0.011 0.000 1.157 48 T CA 0.394 62.486 62.100 -0.014 0.000 1.090 48 T CB -0.930 67.931 68.868 -0.012 0.000 1.112 48 T HN 1.298 nan 8.240 nan 0.000 0.779 49 S N 0.459 116.153 115.700 -0.010 0.000 1.660 49 S HA -0.110 1.447 4.470 -4.855 0.000 0.105 49 S C 1.480 176.075 174.600 -0.008 0.000 0.494 49 S CA 0.112 58.307 58.200 -0.008 0.000 1.581 49 S CB -0.712 62.482 63.200 -0.010 0.000 0.827 49 S HN 0.418 nan 8.310 nan 0.000 0.258 50 T N 1.897 116.444 114.554 -0.012 0.000 2.896 50 T HA 0.395 1.832 4.350 -4.855 0.000 0.263 50 T C 0.447 175.146 174.700 -0.001 0.000 1.050 50 T CA 1.283 63.376 62.100 -0.012 0.000 1.140 50 T CB -0.140 68.714 68.868 -0.024 0.000 0.877 50 T HN 0.477 nan 8.240 nan 0.000 0.457 51 L N 2.982 124.207 121.223 0.003 0.000 2.514 51 L HA 0.338 1.765 4.340 -4.855 0.000 0.257 51 L C -2.649 174.224 176.870 0.005 0.000 1.101 51 L CA -2.319 52.531 54.840 0.016 0.000 0.911 51 L CB 1.778 43.862 42.059 0.042 0.000 1.162 51 L HN -0.071 nan 8.230 nan 0.000 0.477 52 P HA 0.105 nan 4.420 nan 0.000 0.266 52 P C 0.758 178.054 177.300 -0.007 0.000 1.195 52 P CA 1.356 64.454 63.100 -0.004 0.000 0.768 52 P CB 1.206 32.904 31.700 -0.002 0.000 0.838 53 G N 1.238 110.031 108.800 -0.013 0.000 2.225 53 G HA2 -0.258 0.789 3.960 -4.855 0.000 0.254 53 G HA3 -0.258 0.789 3.960 -4.855 0.000 0.254 53 G C 0.129 175.012 174.900 -0.028 0.000 0.988 53 G CA 0.066 45.156 45.100 -0.018 0.000 0.625 53 G HN 0.679 nan 8.290 nan 0.000 0.527 54 V N 1.897 121.792 119.914 -0.030 0.000 2.529 54 V HA 0.420 1.628 4.120 -4.855 0.000 0.292 54 V C 0.480 176.535 176.094 -0.064 0.000 1.028 54 V CA 0.414 62.683 62.300 -0.053 0.000 1.074 54 V CB 0.955 32.749 31.823 -0.049 0.000 0.958 54 V HN 0.435 nan 8.190 nan 0.000 0.481 55 Q N 7.238 126.989 119.800 -0.082 0.000 2.347 55 Q HA 0.559 1.986 4.340 -4.855 0.000 0.262 55 Q C -0.905 175.033 176.000 -0.103 0.000 0.980 55 Q CA -0.225 55.537 55.803 -0.069 0.000 0.867 55 Q CB 2.070 30.777 28.738 -0.052 0.000 1.242 55 Q HN 0.676 nan 8.270 nan 0.000 0.453 56 I N 2.045 122.571 120.570 -0.074 0.000 2.404 56 I HA 0.420 1.677 4.170 -4.855 0.000 0.293 56 I C -0.157 175.993 176.117 0.056 0.000 0.992 56 I CA -0.485 60.773 61.300 -0.069 0.000 1.149 56 I CB 1.834 39.794 38.000 -0.066 0.000 1.315 56 I HN 0.627 nan 8.210 nan 0.000 0.446 57 S N 5.247 121.027 115.700 0.134 0.000 2.556 57 S HA 0.709 2.266 4.470 -4.855 0.000 0.271 57 S C -1.173 173.632 174.600 0.342 0.000 1.135 57 S CA -0.686 57.625 58.200 0.186 0.000 0.858 57 S CB 2.534 65.801 63.200 0.111 0.000 1.114 57 S HN 0.444 nan 8.310 nan 0.000 0.468 58 F N 1.843 121.855 119.950 0.102 0.000 3.034 58 F HA 0.718 2.357 4.527 -4.814 0.000 0.371 58 F C -0.745 175.084 175.800 0.049 0.000 1.233 58 F CA -0.327 57.726 58.000 0.089 0.000 1.134 58 F CB 1.353 40.408 39.000 0.092 0.000 1.495 58 F HN 0.896 nan 8.300 nan 0.000 0.563 59 S N 4.046 119.594 115.700 -0.253 0.000 2.546 59 S HA 0.489 2.046 4.470 -4.855 0.000 0.274 59 S C -0.795 173.633 174.600 -0.286 0.000 1.121 59 S CA -0.440 57.578 58.200 -0.303 0.000 0.887 59 S CB 1.163 64.298 63.200 -0.109 0.000 1.094 59 S HN 0.612 nan 8.310 nan 0.000 0.474 60 D N 2.419 122.661 120.400 -0.263 0.000 2.751 60 D HA -0.176 1.551 4.640 -4.855 0.000 0.233 60 D C 0.939 177.163 176.300 -0.128 0.000 1.149 60 D CA 1.834 55.746 54.000 -0.147 0.000 0.682 60 D CB -1.563 39.206 40.800 -0.052 0.000 1.068 60 D HN 1.539 nan 8.370 nan 0.000 0.429 61 G N 0.209 108.831 108.800 -0.296 0.000 2.168 61 G HA2 -0.387 0.661 3.960 -4.855 0.000 0.263 61 G HA3 -0.387 0.661 3.960 -4.855 0.000 0.263 61 G C 0.303 175.249 174.900 0.077 0.000 0.977 61 G CA 0.565 45.623 45.100 -0.070 0.000 0.659 61 G HN 0.598 nan 8.290 nan 0.000 0.533 62 R N 0.339 120.812 120.500 -0.045 0.000 2.310 62 R HA 0.666 2.093 4.340 -4.855 0.000 0.324 62 R C 0.083 176.521 176.300 0.230 0.000 0.955 62 R CA 0.160 56.208 56.100 -0.087 0.000 0.830 62 R CB 0.782 30.971 30.300 -0.185 0.000 1.154 62 R HN 0.495 nan 8.270 nan 0.000 0.458 63 A N 4.642 127.665 122.820 0.338 0.000 2.292 63 A HA 0.434 1.841 4.320 -4.855 0.000 0.319 63 A C -0.818 177.050 177.584 0.474 0.000 1.206 63 A CA -0.590 51.742 52.037 0.492 0.000 0.835 63 A CB 0.883 20.052 19.000 0.281 0.000 1.164 63 A HN 0.758 nan 8.150 nan 0.000 0.505 64 K N 2.178 122.850 120.400 0.454 0.000 2.468 64 K HA 0.680 2.087 4.320 -4.855 0.000 0.252 64 K C -2.091 174.519 176.600 0.017 0.000 0.932 64 K CA -0.542 55.908 56.287 0.273 0.000 0.794 64 K CB 1.685 34.267 32.500 0.136 0.000 1.241 64 K HN 0.668 nan 8.250 nan 0.000 0.428 65 L N 3.321 124.379 121.223 -0.275 0.000 2.372 65 L HA 0.515 1.942 4.340 -4.855 0.000 0.274 65 L C -1.533 175.159 176.870 -0.297 0.000 0.988 65 L CA -0.131 54.351 54.840 -0.598 0.000 0.833 65 L CB 2.079 43.282 42.059 -1.427 0.000 1.236 65 L HN 0.687 nan 8.230 nan 0.000 0.410 66 T N 5.956 120.384 114.554 -0.209 0.000 2.807 66 T HA 0.558 1.995 4.350 -4.855 0.000 0.279 66 T C -0.277 174.344 174.700 -0.133 0.000 0.993 66 T CA -0.227 61.782 62.100 -0.152 0.000 0.970 66 T CB 1.390 70.199 68.868 -0.099 0.000 0.950 66 T HN 0.368 nan 8.240 nan 0.000 0.441 67 I N 5.408 125.898 120.570 -0.133 0.000 2.354 67 I HA 0.256 1.513 4.170 -4.855 0.000 0.286 67 I C -1.772 174.297 176.117 -0.081 0.000 1.007 67 I CA -2.535 58.708 61.300 -0.095 0.000 1.167 67 I CB 1.980 39.925 38.000 -0.092 0.000 1.320 67 I HN 0.372 nan 8.210 nan 0.000 0.458 68 P HA -0.165 nan 4.420 nan 0.000 0.208 68 P C 0.147 177.420 177.300 -0.045 0.000 1.189 68 P CA 1.050 64.121 63.100 -0.048 0.000 0.931 68 P CB 0.287 31.966 31.700 -0.035 0.000 0.783 69 A N -0.264 122.535 122.820 -0.034 0.000 2.341 69 A HA 0.398 1.805 4.320 -4.855 0.000 0.326 69 A C -0.351 177.216 177.584 -0.028 0.000 1.402 69 A CA -0.489 51.530 52.037 -0.029 0.000 0.957 69 A CB -0.099 18.889 19.000 -0.020 0.000 1.151 69 A HN -0.068 nan 8.150 nan 0.000 0.533 70 V N 3.109 123.001 119.914 -0.037 0.000 2.637 70 V HA 0.381 1.588 4.120 -4.855 0.000 0.296 70 V C 1.054 177.140 176.094 -0.013 0.000 1.046 70 V CA 0.540 62.821 62.300 -0.031 0.000 1.066 70 V CB 0.979 32.769 31.823 -0.055 0.000 0.968 70 V HN 0.990 nan 8.190 nan 0.000 0.483 71 T N 1.209 115.766 114.554 0.005 0.000 2.942 71 T HA 0.444 1.881 4.350 -4.855 0.000 0.289 71 T C 0.638 175.353 174.700 0.024 0.000 1.044 71 T CA -0.947 61.160 62.100 0.012 0.000 1.023 71 T CB 1.722 70.599 68.868 0.016 0.000 1.123 71 T HN 0.494 nan 8.240 nan 0.000 0.512 72 K N 0.418 120.831 120.400 0.022 0.000 2.280 72 K HA 0.024 1.432 4.320 -4.855 0.000 0.202 72 K C 2.086 178.712 176.600 0.044 0.000 1.047 72 K CA 1.042 57.347 56.287 0.030 0.000 0.942 72 K CB -0.342 32.172 32.500 0.022 0.000 0.739 72 K HN 0.729 nan 8.250 nan 0.000 0.457 73 A N 0.800 123.646 122.820 0.042 0.000 2.235 73 A HA -0.030 1.377 4.320 -4.855 0.000 0.208 73 A C 1.169 178.798 177.584 0.076 0.000 1.172 73 A CA 0.738 52.804 52.037 0.048 0.000 0.786 73 A CB -0.330 18.691 19.000 0.035 0.000 0.804 73 A HN 0.343 nan 8.150 nan 0.000 0.479 74 N N -0.104 118.657 118.700 0.102 0.000 2.356 74 N HA 0.007 1.834 4.740 -4.855 0.000 0.178 74 N C 0.727 176.408 175.510 0.286 0.000 1.075 74 N CA 0.350 53.511 53.050 0.185 0.000 0.889 74 N CB 0.218 38.797 38.487 0.153 0.000 0.999 74 N HN 0.497 nan 8.380 nan 0.000 0.464 75 S N 0.083 115.898 115.700 0.192 0.000 2.592 75 S HA 0.543 2.100 4.470 -4.855 0.000 0.256 75 S C 0.808 175.566 174.600 0.264 0.000 1.369 75 S CA 0.154 58.488 58.200 0.223 0.000 0.984 75 S CB 0.911 64.186 63.200 0.125 0.000 0.919 75 S HN 0.402 nan 8.310 nan 0.000 0.576 76 G N 0.376 109.337 108.800 0.268 0.000 2.316 76 G HA2 0.087 1.134 3.960 -4.855 0.000 0.349 76 G HA3 0.087 1.134 3.960 -4.855 0.000 0.349 76 G C -1.369 173.681 174.900 0.251 0.000 1.274 76 G CA -1.131 44.080 45.100 0.184 0.000 1.018 76 G HN 0.803 nan 8.290 nan 0.000 0.486 77 R N -0.284 120.275 120.500 0.099 0.000 2.254 77 R HA 0.538 1.966 4.340 -4.855 0.000 0.318 77 R C -1.239 175.055 176.300 -0.011 0.000 1.031 77 R CA -0.238 55.917 56.100 0.091 0.000 0.905 77 R CB 0.883 31.192 30.300 0.015 0.000 1.050 77 R HN 0.433 nan 8.270 nan 0.000 0.456 78 Y N 0.454 120.709 120.300 -0.074 0.000 2.393 78 Y HA 0.286 1.904 4.550 -4.886 0.000 0.341 78 Y C 0.313 176.125 175.900 -0.147 0.000 0.988 78 Y CA -0.511 57.527 58.100 -0.103 0.000 1.078 78 Y CB 2.243 40.512 38.460 -0.318 0.000 1.203 78 Y HN 0.586 nan 8.280 nan 0.000 0.453 79 S N 2.788 118.552 115.700 0.105 0.000 2.599 79 S HA 0.801 2.358 4.470 -4.855 0.000 0.287 79 S C -1.855 172.731 174.600 -0.023 0.000 1.105 79 S CA -0.845 57.340 58.200 -0.026 0.000 0.899 79 S CB 2.145 65.291 63.200 -0.088 0.000 1.100 79 S HN 0.525 nan 8.310 nan 0.000 0.482 80 L N 1.318 122.385 121.223 -0.261 0.000 2.349 80 L HA 0.633 2.060 4.340 -4.855 0.000 0.278 80 L C -0.967 175.807 176.870 -0.161 0.000 0.996 80 L CA -0.311 54.258 54.840 -0.452 0.000 0.825 80 L CB 1.408 42.992 42.059 -0.790 0.000 1.243 80 L HN 0.823 nan 8.230 nan 0.000 0.412 81 K N 4.117 124.463 120.400 -0.090 0.000 2.182 81 K HA 0.853 2.260 4.320 -4.855 0.000 0.262 81 K C -1.016 175.539 176.600 -0.076 0.000 0.957 81 K CA -0.685 55.581 56.287 -0.036 0.000 0.842 81 K CB 1.908 34.390 32.500 -0.030 0.000 1.099 81 K HN 0.718 nan 8.250 nan 0.000 0.438 82 A N 2.138 124.917 122.820 -0.069 0.000 2.343 82 A HA 0.665 2.072 4.320 -4.855 0.000 0.316 82 A C -0.814 176.707 177.584 -0.104 0.000 1.104 82 A CA -0.537 51.397 52.037 -0.172 0.000 0.768 82 A CB 1.340 20.149 19.000 -0.319 0.000 1.213 82 A HN 0.585 nan 8.150 nan 0.000 0.456 83 T N 2.362 116.858 114.554 -0.096 0.000 2.933 83 T HA 0.667 2.104 4.350 -4.855 0.000 0.305 83 T C -0.672 173.995 174.700 -0.055 0.000 1.092 83 T CA -0.719 61.345 62.100 -0.060 0.000 1.008 83 T CB 1.626 70.470 68.868 -0.039 0.000 1.102 83 T HN 1.024 nan 8.240 nan 0.000 0.469 84 N N -0.161 118.510 118.700 -0.048 0.000 3.243 84 N HA 0.458 2.285 4.740 -4.855 0.000 0.280 84 N C 1.303 176.786 175.510 -0.045 0.000 1.545 84 N CA -0.455 52.563 53.050 -0.052 0.000 0.854 84 N CB 0.056 38.504 38.487 -0.065 0.000 1.612 84 N HN 0.555 nan 8.380 nan 0.000 0.577 85 G N -0.542 108.227 108.800 -0.053 0.000 2.462 85 G HA2 -0.181 0.866 3.960 -4.855 0.000 0.220 85 G HA3 -0.181 0.866 3.960 -4.855 0.000 0.220 85 G C 0.717 175.601 174.900 -0.027 0.000 1.121 85 G CA 1.131 46.207 45.100 -0.040 0.000 0.758 85 G HN 0.532 nan 8.290 nan 0.000 0.559 86 S N -0.357 115.329 115.700 -0.024 0.000 2.527 86 S HA 0.433 1.990 4.470 -4.855 0.000 0.222 86 S C 0.940 175.534 174.600 -0.009 0.000 0.985 86 S CA 0.571 58.765 58.200 -0.010 0.000 0.921 86 S CB 0.240 63.442 63.200 0.003 0.000 0.772 86 S HN 0.945 nan 8.310 nan 0.000 0.529 87 G N 0.220 109.010 108.800 -0.016 0.000 2.343 87 G HA2 0.376 1.423 3.960 -4.855 0.000 0.289 87 G HA3 0.376 1.423 3.960 -4.855 0.000 0.289 87 G C -2.086 172.801 174.900 -0.022 0.000 1.295 87 G CA -0.837 44.254 45.100 -0.015 0.000 0.869 87 G HN 0.132 nan 8.290 nan 0.000 0.522 88 Q N -0.643 119.146 119.800 -0.018 0.000 2.359 88 Q HA 0.728 2.155 4.340 -4.855 0.000 0.274 88 Q C -0.934 175.066 176.000 0.000 0.000 1.074 88 Q CA -0.605 55.185 55.803 -0.021 0.000 0.810 88 Q CB 2.144 30.864 28.738 -0.030 0.000 1.342 88 Q HN 1.618 nan 8.270 nan 0.000 0.427 89 A N 2.008 124.843 122.820 0.025 0.000 2.413 89 A HA 0.894 2.301 4.320 -4.855 0.000 0.307 89 A C -1.083 176.616 177.584 0.191 0.000 1.087 89 A CA -0.459 51.655 52.037 0.127 0.000 0.750 89 A CB 2.376 21.493 19.000 0.195 0.000 1.296 89 A HN 0.646 nan 8.150 nan 0.000 0.423 90 T N 0.737 115.367 114.554 0.128 0.000 2.909 90 T HA 0.659 2.096 4.350 -4.855 0.000 0.299 90 T C -0.777 173.724 174.700 -0.332 0.000 1.073 90 T CA -0.410 61.660 62.100 -0.051 0.000 0.999 90 T CB 1.623 70.412 68.868 -0.131 0.000 1.098 90 T HN 0.828 nan 8.240 nan 0.000 0.477 91 S N 1.375 116.726 115.700 -0.581 0.000 2.614 91 S HA 0.718 2.275 4.470 -4.855 0.000 0.288 91 S C -1.021 173.331 174.600 -0.414 0.000 1.137 91 S CA -0.435 57.318 58.200 -0.745 0.000 0.992 91 S CB 1.073 63.389 63.200 -1.474 0.000 1.026 91 S HN 0.668 nan 8.310 nan 0.000 0.486 92 T N 3.448 117.836 114.554 -0.276 0.000 2.861 92 T HA 0.850 2.287 4.350 -4.855 0.000 0.287 92 T C -0.579 174.048 174.700 -0.123 0.000 1.003 92 T CA -0.416 61.577 62.100 -0.178 0.000 0.977 92 T CB 1.590 70.381 68.868 -0.129 0.000 0.996 92 T HN 0.889 nan 8.240 nan 0.000 0.448 93 A N 2.037 124.792 122.820 -0.108 0.000 2.532 93 A HA 0.842 2.249 4.320 -4.855 0.000 0.290 93 A C -1.123 176.511 177.584 0.084 0.000 1.143 93 A CA -0.791 51.243 52.037 -0.004 0.000 0.728 93 A CB 1.633 20.670 19.000 0.060 0.000 1.317 93 A HN 0.738 nan 8.150 nan 0.000 0.414 94 E N 0.105 120.428 120.200 0.205 0.000 2.212 94 E HA 0.534 1.971 4.350 -4.855 0.000 0.268 94 E C -1.921 174.905 176.600 0.377 0.000 0.902 94 E CA -0.684 55.873 56.400 0.262 0.000 0.779 94 E CB 1.634 31.428 29.700 0.157 0.000 1.172 94 E HN 0.549 nan 8.360 nan 0.000 0.409 95 L N 5.718 127.185 121.223 0.407 0.000 2.280 95 L HA 0.388 1.815 4.340 -4.855 0.000 0.287 95 L C -1.688 175.271 176.870 0.149 0.000 1.023 95 L CA -0.659 54.333 54.840 0.253 0.000 0.819 95 L CB 1.189 43.369 42.059 0.201 0.000 1.212 95 L HN 0.476 nan 8.230 nan 0.000 0.420 96 L N 6.727 127.992 121.223 0.071 0.000 2.298 96 L HA 0.602 2.029 4.340 -4.855 0.000 0.284 96 L C -1.071 175.809 176.870 0.017 0.000 1.013 96 L CA -0.278 54.593 54.840 0.051 0.000 0.824 96 L CB 1.691 43.775 42.059 0.042 0.000 1.221 96 L HN 0.395 nan 8.230 nan 0.000 0.418 97 V N 4.784 124.712 119.914 0.023 0.000 2.383 97 V HA 0.424 1.631 4.120 -4.855 0.000 0.275 97 V C 0.074 176.171 176.094 0.005 0.000 1.036 97 V CA -0.761 61.542 62.300 0.005 0.000 0.889 97 V CB 1.121 32.952 31.823 0.013 0.000 0.985 97 V HN 0.720 nan 8.190 nan 0.000 0.459 98 K N 4.808 125.205 120.400 -0.005 0.000 2.227 98 K HA 0.622 2.029 4.320 -4.855 0.000 0.280 98 K C 0.170 176.767 176.600 -0.004 0.000 1.041 98 K CA -0.111 56.174 56.287 -0.004 0.000 0.905 98 K CB 1.037 33.533 32.500 -0.008 0.000 1.068 98 K HN 0.814 nan 8.250 nan 0.000 0.470 99 A N 3.962 126.781 122.820 -0.001 0.000 2.540 99 A HA 0.055 1.463 4.320 -4.855 0.000 0.239 99 A C -0.055 177.526 177.584 -0.005 0.000 1.061 99 A CA 0.032 52.069 52.037 -0.001 0.000 0.758 99 A CB -0.179 18.822 19.000 0.001 0.000 0.991 99 A HN 0.847 nan 8.150 nan 0.000 0.502 100 E N 1.383 121.579 120.200 -0.006 0.000 2.266 100 E HA 0.526 1.963 4.350 -4.855 0.000 0.277 100 E C -0.290 176.305 176.600 -0.008 0.000 1.018 100 E CA -0.158 56.237 56.400 -0.009 0.000 0.840 100 E CB 0.885 30.578 29.700 -0.010 0.000 1.082 100 E HN 0.772 nan 8.360 nan 0.000 0.395 101 T N 0.033 114.581 114.554 -0.010 0.000 2.883 101 T HA 0.800 2.237 4.350 -4.855 0.000 0.301 101 T C -1.027 173.665 174.700 -0.013 0.000 1.158 101 T CA -0.871 61.222 62.100 -0.011 0.000 1.007 101 T CB 1.676 70.538 68.868 -0.009 0.000 1.186 101 T HN 0.541 nan 8.240 nan 0.000 0.499 102 A N 2.455 125.265 122.820 -0.017 0.000 2.488 102 A HA 0.843 2.250 4.320 -4.855 0.000 0.295 102 A C -3.147 174.420 177.584 -0.028 0.000 1.045 102 A CA -1.633 50.391 52.037 -0.021 0.000 0.703 102 A CB 1.413 20.400 19.000 -0.022 0.000 1.271 102 A HN 0.698 nan 8.150 nan 0.000 0.400 103 P HA 0.358 nan 4.420 nan 0.000 0.272 103 P C -2.745 174.517 177.300 -0.063 0.000 1.240 103 P CA -1.283 61.794 63.100 -0.037 0.000 0.791 103 P CB -0.336 31.349 31.700 -0.025 0.000 0.978 104 P HA 0.170 nan 4.420 nan 0.000 0.268 104 P C -0.380 176.805 177.300 -0.193 0.000 1.204 104 P CA 0.579 63.577 63.100 -0.170 0.000 0.768 104 P CB 0.080 31.657 31.700 -0.204 0.000 0.842 105 N N 2.020 120.570 118.700 -0.249 0.000 2.310 105 N HA 0.383 2.211 4.740 -4.855 0.000 0.292 105 N C -1.738 173.608 175.510 -0.274 0.000 1.049 105 N CA -0.619 52.326 53.050 -0.175 0.000 0.849 105 N CB 0.694 39.141 38.487 -0.067 0.000 1.532 105 N HN 0.054 nan 8.380 nan 0.000 0.479 106 F N 3.371 123.318 119.950 -0.004 0.000 2.368 106 F HA 0.238 1.852 4.527 -4.854 0.000 0.362 106 F C 1.453 177.260 175.800 0.012 0.000 1.137 106 F CA -0.546 57.455 58.000 0.002 0.000 1.161 106 F CB 0.797 39.793 39.000 -0.007 0.000 1.265 106 F HN 0.336 nan 8.300 nan 0.000 0.530 107 V N 1.729 121.722 119.914 0.131 0.000 2.379 107 V HA -0.172 1.035 4.120 -4.855 0.000 0.245 107 V C 0.821 176.988 176.094 0.121 0.000 1.044 107 V CA 1.392 63.751 62.300 0.097 0.000 1.036 107 V CB -0.339 31.521 31.823 0.062 0.000 0.664 107 V HN 0.675 nan 8.190 nan 0.000 0.453 108 Q N 0.426 120.324 119.800 0.162 0.000 2.327 108 Q HA 0.408 1.835 4.340 -4.855 0.000 0.270 108 Q C -0.534 175.579 176.000 0.188 0.000 1.022 108 Q CA -0.515 55.373 55.803 0.143 0.000 0.773 108 Q CB 1.468 30.280 28.738 0.122 0.000 1.251 108 Q HN 0.451 nan 8.270 nan 0.000 0.457 109 R N 2.283 122.841 120.500 0.097 0.000 2.607 109 R HA 0.491 1.919 4.340 -4.855 0.000 0.261 109 R C -0.170 176.115 176.300 -0.026 0.000 1.051 109 R CA -0.738 55.349 56.100 -0.021 0.000 1.110 109 R CB 0.975 31.225 30.300 -0.084 0.000 1.158 109 R HN 0.554 nan 8.270 nan 0.000 0.543 110 L N 1.725 122.892 121.223 -0.093 0.000 2.461 110 L HA 0.095 1.522 4.340 -4.855 0.000 0.272 110 L C 0.178 177.034 176.870 -0.023 0.000 1.197 110 L CA 0.462 55.286 54.840 -0.027 0.000 0.836 110 L CB 0.419 42.461 42.059 -0.028 0.000 1.105 110 L HN 0.405 nan 8.230 nan 0.000 0.477 111 Q N 1.300 121.098 119.800 -0.003 0.000 2.356 111 Q HA 0.344 1.772 4.340 -4.855 0.000 0.270 111 Q C -0.923 175.075 176.000 -0.004 0.000 1.058 111 Q CA -0.666 55.133 55.803 -0.006 0.000 0.802 111 Q CB 2.467 31.203 28.738 -0.004 0.000 1.303 111 Q HN 0.604 nan 8.270 nan 0.000 0.444 112 S N 3.128 118.828 115.700 -0.000 0.000 2.572 112 S HA 0.438 1.996 4.470 -4.855 0.000 0.279 112 S C -0.033 174.563 174.600 -0.007 0.000 1.341 112 S CA 0.090 58.293 58.200 0.006 0.000 1.043 112 S CB 0.194 63.401 63.200 0.012 0.000 0.887 112 S HN 0.528 nan 8.310 nan 0.000 0.516 113 M N 0.332 119.925 119.600 -0.012 0.000 2.465 113 M HA 0.513 2.080 4.480 -4.855 0.000 0.284 113 M C -1.597 174.690 176.300 -0.021 0.000 1.212 113 M CA -0.757 54.529 55.300 -0.023 0.000 0.910 113 M CB 2.082 34.657 32.600 -0.042 0.000 1.725 113 M HN 0.321 nan 8.290 nan 0.000 0.477 114 T N 2.635 117.177 114.554 -0.020 0.000 2.809 114 T HA 0.707 2.144 4.350 -4.855 0.000 0.284 114 T C -0.344 174.339 174.700 -0.028 0.000 0.992 114 T CA -0.637 61.454 62.100 -0.016 0.000 0.957 114 T CB 1.641 70.505 68.868 -0.007 0.000 0.942 114 T HN 0.747 nan 8.240 nan 0.000 0.439 115 V N 1.246 121.138 119.914 -0.037 0.000 3.130 115 V HA 0.721 1.928 4.120 -4.855 0.000 0.310 115 V C -0.481 175.583 176.094 -0.050 0.000 1.158 115 V CA -1.544 60.726 62.300 -0.051 0.000 1.029 115 V CB 2.016 33.793 31.823 -0.077 0.000 1.057 115 V HN 0.727 nan 8.190 nan 0.000 0.436 116 R N 0.722 121.189 120.500 -0.055 0.000 2.528 116 R HA 0.362 1.789 4.340 -4.855 0.000 0.271 116 R C 0.087 176.335 176.300 -0.088 0.000 1.056 116 R CA -0.565 55.504 56.100 -0.051 0.000 1.117 116 R CB 0.915 31.193 30.300 -0.038 0.000 1.085 116 R HN 0.931 nan 8.270 nan 0.000 0.530 117 Q N 0.330 120.088 119.800 -0.071 0.000 2.304 117 Q HA -0.073 1.354 4.340 -4.855 0.000 0.315 117 Q C 0.582 176.443 176.000 -0.231 0.000 1.075 117 Q CA 1.564 57.291 55.803 -0.127 0.000 0.988 117 Q CB 0.292 29.039 28.738 0.014 0.000 1.146 117 Q HN 0.893 nan 8.270 nan 0.000 0.383 118 G N 2.474 110.948 108.800 -0.542 0.000 2.176 118 G HA2 -0.255 0.792 3.960 -4.855 0.000 0.253 118 G HA3 -0.255 0.792 3.960 -4.855 0.000 0.253 118 G C -0.052 174.671 174.900 -0.295 0.000 0.979 118 G CA 0.177 44.985 45.100 -0.487 0.000 0.641 118 G HN 0.639 nan 8.290 nan 0.000 0.530 119 S N 0.411 115.962 115.700 -0.249 0.000 2.576 119 S HA 0.438 1.996 4.470 -4.855 0.000 0.276 119 S C 0.344 174.834 174.600 -0.184 0.000 1.339 119 S CA -0.109 57.988 58.200 -0.172 0.000 1.039 119 S CB 1.625 64.742 63.200 -0.138 0.000 0.902 119 S HN 0.595 nan 8.310 nan 0.000 0.516 120 Q N 2.031 121.747 119.800 -0.141 0.000 2.279 120 Q HA 0.428 1.855 4.340 -4.855 0.000 0.256 120 Q C -1.451 174.466 176.000 -0.139 0.000 0.937 120 Q CA -0.280 55.440 55.803 -0.138 0.000 0.933 120 Q CB 0.584 29.261 28.738 -0.103 0.000 1.189 120 Q HN 0.471 nan 8.270 nan 0.000 0.417 121 V N 4.584 124.397 119.914 -0.169 0.000 2.735 121 V HA 0.565 1.772 4.120 -4.855 0.000 0.310 121 V C -0.692 175.305 176.094 -0.162 0.000 1.061 121 V CA -0.817 61.384 62.300 -0.165 0.000 0.913 121 V CB 2.051 33.752 31.823 -0.203 0.000 1.005 121 V HN 0.809 nan 8.190 nan 0.000 0.428 122 R N 3.868 124.295 120.500 -0.122 0.000 2.502 122 R HA 0.705 2.132 4.340 -4.855 0.000 0.300 122 R C -1.894 174.366 176.300 -0.068 0.000 0.984 122 R CA -0.497 55.545 56.100 -0.096 0.000 0.882 122 R CB 1.332 31.593 30.300 -0.065 0.000 1.180 122 R HN 0.717 nan 8.270 nan 0.000 0.444 123 L N 4.510 125.701 121.223 -0.052 0.000 2.305 123 L HA 0.497 1.924 4.340 -4.855 0.000 0.284 123 L C -0.236 176.695 176.870 0.102 0.000 1.013 123 L CA -0.641 54.205 54.840 0.009 0.000 0.819 123 L CB 1.789 43.847 42.059 -0.001 0.000 1.227 123 L HN 0.571 nan 8.230 nan 0.000 0.417 124 Q N 2.829 122.699 119.800 0.116 0.000 2.399 124 Q HA 0.815 2.243 4.340 -4.855 0.000 0.276 124 Q C -1.063 175.061 176.000 0.205 0.000 1.098 124 Q CA -0.912 54.998 55.803 0.179 0.000 0.827 124 Q CB 3.585 32.396 28.738 0.121 0.000 1.386 124 Q HN 0.519 nan 8.270 nan 0.000 0.443 125 V N -1.782 118.301 119.914 0.282 0.000 3.087 125 V HA 0.720 1.927 4.120 -4.855 0.000 0.306 125 V C -1.292 174.987 176.094 0.309 0.000 1.187 125 V CA -1.083 61.395 62.300 0.297 0.000 0.999 125 V CB 2.246 34.281 31.823 0.353 0.000 1.049 125 V HN 0.815 nan 8.190 nan 0.000 0.431 126 R N 2.008 122.668 120.500 0.266 0.000 2.476 126 R HA 0.833 2.261 4.340 -4.855 0.000 0.305 126 R C -1.964 174.411 176.300 0.125 0.000 0.965 126 R CA -0.410 55.808 56.100 0.196 0.000 0.867 126 R CB 2.079 32.456 30.300 0.129 0.000 1.176 126 R HN 0.801 nan 8.270 nan 0.000 0.447 127 V N 3.409 123.367 119.914 0.074 0.000 2.604 127 V HA 0.532 1.740 4.120 -4.855 0.000 0.305 127 V C 0.024 176.079 176.094 -0.064 0.000 1.043 127 V CA -0.659 61.561 62.300 -0.134 0.000 0.888 127 V CB 1.972 33.612 31.823 -0.306 0.000 0.995 127 V HN 0.981 nan 8.190 nan 0.000 0.429 128 T N 0.158 114.644 114.554 -0.114 0.000 2.907 128 T HA 0.985 2.422 4.350 -4.855 0.000 0.290 128 T C -0.140 174.508 174.700 -0.086 0.000 1.066 128 T CA -0.408 61.654 62.100 -0.062 0.000 1.012 128 T CB 2.138 70.984 68.868 -0.038 0.000 1.184 128 T HN 1.695 nan 8.240 nan 0.000 0.522 129 G N -0.054 108.715 108.800 -0.051 0.000 2.358 129 G HA2 0.444 1.492 3.960 -4.855 0.000 0.303 129 G HA3 0.444 1.492 3.960 -4.855 0.000 0.303 129 G C -1.963 172.919 174.900 -0.029 0.000 1.537 129 G CA -0.996 44.074 45.100 -0.050 0.000 0.928 129 G HN 0.945 nan 8.290 nan 0.000 0.656 130 I N 1.541 122.096 120.570 -0.024 0.000 2.500 130 I HA 0.325 1.582 4.170 -4.855 0.000 0.286 130 I C -2.444 173.665 176.117 -0.014 0.000 1.063 130 I CA -2.118 59.174 61.300 -0.015 0.000 1.062 130 I CB 2.914 40.907 38.000 -0.012 0.000 1.223 130 I HN 0.192 nan 8.210 nan 0.000 0.435 131 P HA 0.062 nan 4.420 nan 0.000 0.271 131 P C -0.302 176.994 177.300 -0.007 0.000 1.244 131 P CA -0.147 62.950 63.100 -0.005 0.000 0.793 131 P CB 0.343 32.042 31.700 -0.002 0.000 0.984 132 T N 2.882 117.437 114.554 0.002 0.000 2.908 132 T HA 0.122 1.559 4.350 -4.855 0.000 0.301 132 T C -2.036 172.667 174.700 0.004 0.000 1.019 132 T CA -0.352 61.754 62.100 0.010 0.000 1.152 132 T CB -0.745 68.140 68.868 0.028 0.000 0.966 132 T HN 0.320 nan 8.240 nan 0.000 0.540 133 P HA 0.287 nan 4.420 nan 0.000 0.274 133 P C -0.821 176.468 177.300 -0.019 0.000 1.231 133 P CA -0.582 62.494 63.100 -0.041 0.000 0.790 133 P CB 0.537 32.172 31.700 -0.108 0.000 0.951 134 V N 3.070 122.966 119.914 -0.031 0.000 2.407 134 V HA 0.232 1.439 4.120 -4.855 0.000 0.278 134 V C 0.106 176.148 176.094 -0.087 0.000 1.037 134 V CA -0.347 61.944 62.300 -0.015 0.000 0.900 134 V CB 1.470 33.297 31.823 0.007 0.000 0.983 134 V HN 0.218 nan 8.190 nan 0.000 0.459 135 V N 5.811 125.629 119.914 -0.160 0.000 2.495 135 V HA 0.569 1.776 4.120 -4.855 0.000 0.298 135 V C -0.129 175.843 176.094 -0.203 0.000 1.031 135 V CA -0.878 61.217 62.300 -0.342 0.000 0.871 135 V CB 1.712 32.976 31.823 -0.933 0.000 0.988 135 V HN 0.840 nan 8.190 nan 0.000 0.432 136 K N 3.571 123.857 120.400 -0.190 0.000 2.426 136 K HA 0.686 2.093 4.320 -4.855 0.000 0.251 136 K C -1.674 174.739 176.600 -0.312 0.000 0.941 136 K CA -0.570 55.636 56.287 -0.135 0.000 0.808 136 K CB 2.546 34.971 32.500 -0.125 0.000 1.265 136 K HN 0.417 nan 8.250 nan 0.000 0.432 137 F N 1.514 121.271 119.950 -0.321 0.000 2.450 137 F HA 0.460 2.074 4.527 -4.855 0.000 0.332 137 F C -0.349 175.166 175.800 -0.475 0.000 1.093 137 F CA -0.473 57.411 58.000 -0.192 0.000 1.003 137 F CB 0.868 39.864 39.000 -0.006 0.000 1.151 137 F HN 0.344 nan 8.300 nan 0.000 0.474 138 Y N 0.789 121.195 120.300 0.176 0.000 2.512 138 Y HA 0.579 2.216 4.550 -4.855 0.000 0.348 138 Y C -0.281 175.590 175.900 -0.048 0.000 0.990 138 Y CA -1.242 56.888 58.100 0.049 0.000 1.033 138 Y CB 2.105 40.561 38.460 -0.006 0.000 1.259 138 Y HN 0.404 nan 8.280 nan 0.000 0.461 139 R N 2.164 122.648 120.500 -0.025 0.000 2.388 139 R HA 0.235 1.662 4.340 -4.855 0.000 0.314 139 R C -1.196 174.992 176.300 -0.187 0.000 0.959 139 R CA -0.336 55.550 56.100 -0.356 0.000 0.851 139 R CB 0.582 30.589 30.300 -0.488 0.000 1.168 139 R HN 0.912 nan 8.270 nan 0.000 0.472 140 D N 3.663 123.960 120.400 -0.171 0.000 2.708 140 D HA -0.200 1.527 4.640 -4.855 0.000 0.236 140 D C 0.765 177.035 176.300 -0.049 0.000 1.146 140 D CA 1.852 55.796 54.000 -0.093 0.000 0.662 140 D CB -0.855 39.891 40.800 -0.090 0.000 1.059 140 D HN 1.096 nan 8.370 nan 0.000 0.428 141 G N -1.464 107.323 108.800 -0.021 0.000 2.205 141 G HA2 -0.151 0.896 3.960 -4.855 0.000 0.261 141 G HA3 -0.151 0.896 3.960 -4.855 0.000 0.261 141 G C 0.386 175.340 174.900 0.089 0.000 0.980 141 G CA 0.662 45.745 45.100 -0.029 0.000 0.632 141 G HN 1.230 nan 8.290 nan 0.000 0.533 142 A N 0.112 123.004 122.820 0.120 0.000 2.304 142 A HA 0.732 2.139 4.320 -4.855 0.000 0.323 142 A C 0.198 177.877 177.584 0.159 0.000 1.195 142 A CA 0.383 52.498 52.037 0.129 0.000 0.826 142 A CB 0.822 19.832 19.000 0.017 0.000 1.184 142 A HN 0.734 nan 8.150 nan 0.000 0.496 143 E N 2.674 122.950 120.200 0.127 0.000 2.417 143 E HA 0.166 1.603 4.350 -4.855 0.000 0.261 143 E C -0.552 175.983 176.600 -0.109 0.000 1.000 143 E CA -0.052 56.266 56.400 -0.136 0.000 0.919 143 E CB 0.179 29.794 29.700 -0.141 0.000 0.955 143 E HN 0.536 nan 8.360 nan 0.000 0.455 144 I N 4.144 124.641 120.570 -0.121 0.000 2.618 144 I HA -0.068 1.189 4.170 -4.855 0.000 0.284 144 I C 0.383 176.455 176.117 -0.075 0.000 1.146 144 I CA 0.261 61.507 61.300 -0.090 0.000 1.425 144 I CB 0.721 38.732 38.000 0.017 0.000 1.383 144 I HN 0.559 nan 8.210 nan 0.000 0.562 145 Q N 4.931 124.672 119.800 -0.099 0.000 2.290 145 Q HA 0.304 1.731 4.340 -4.855 0.000 0.259 145 Q C -0.706 175.288 176.000 -0.010 0.000 0.941 145 Q CA -0.369 55.403 55.803 -0.052 0.000 0.912 145 Q CB 1.539 30.243 28.738 -0.056 0.000 1.244 145 Q HN 0.648 nan 8.270 nan 0.000 0.441 146 S N 1.904 117.612 115.700 0.014 0.000 2.552 146 S HA 0.460 2.017 4.470 -4.855 0.000 0.289 146 S C -0.181 174.451 174.600 0.055 0.000 1.304 146 S CA 0.209 58.434 58.200 0.042 0.000 1.063 146 S CB 0.123 63.336 63.200 0.022 0.000 0.848 146 S HN 0.758 nan 8.310 nan 0.000 0.499 147 S N 1.767 117.520 115.700 0.088 0.000 2.694 147 S HA 0.396 1.953 4.470 -4.855 0.000 0.273 147 S C 0.348 174.999 174.600 0.085 0.000 1.180 147 S CA -1.014 57.237 58.200 0.086 0.000 0.864 147 S CB 0.061 63.330 63.200 0.114 0.000 1.198 147 S HN 0.360 nan 8.310 nan 0.000 0.499 148 L N 0.941 122.207 121.223 0.073 0.000 2.217 148 L HA 0.022 1.449 4.340 -4.855 0.000 0.211 148 L C 1.707 178.609 176.870 0.054 0.000 1.107 148 L CA 1.239 56.109 54.840 0.050 0.000 0.783 148 L CB -0.593 41.491 42.059 0.041 0.000 0.919 148 L HN 0.674 nan 8.230 nan 0.000 0.442 149 D N -0.274 120.197 120.400 0.119 0.000 2.137 149 D HA -0.018 1.709 4.640 -4.855 0.000 0.202 149 D C 0.158 176.434 176.300 -0.039 0.000 0.970 149 D CA 1.148 55.214 54.000 0.110 0.000 0.837 149 D CB 0.243 41.224 40.800 0.301 0.000 0.981 149 D HN 0.093 nan 8.370 nan 0.000 0.475 150 F N 0.797 120.754 119.950 0.011 0.000 2.449 150 F HA 0.322 1.936 4.527 -4.855 0.000 0.342 150 F C 0.191 175.969 175.800 -0.037 0.000 1.127 150 F CA -0.837 57.160 58.000 -0.005 0.000 0.975 150 F CB 1.786 40.800 39.000 0.023 0.000 1.146 150 F HN -0.341 nan 8.300 nan 0.000 0.444 151 Q N 4.673 124.488 119.800 0.024 0.000 2.309 151 Q HA 0.476 1.903 4.340 -4.855 0.000 0.270 151 Q C -1.495 174.449 176.000 -0.093 0.000 1.023 151 Q CA -0.638 55.153 55.803 -0.021 0.000 0.758 151 Q CB 1.327 30.041 28.738 -0.040 0.000 1.247 151 Q HN 0.494 nan 8.270 nan 0.000 0.455 152 I N 3.417 123.920 120.570 -0.112 0.000 2.365 152 I HA 0.329 1.586 4.170 -4.855 0.000 0.291 152 I C 0.151 176.207 176.117 -0.102 0.000 1.004 152 I CA 0.038 61.210 61.300 -0.213 0.000 1.311 152 I CB 0.908 38.781 38.000 -0.212 0.000 1.401 152 I HN 0.703 nan 8.210 nan 0.000 0.491 153 S N 6.028 121.675 115.700 -0.089 0.000 2.564 153 S HA 0.697 2.254 4.470 -4.855 0.000 0.274 153 S C -0.978 173.583 174.600 -0.065 0.000 1.124 153 S CA -0.837 57.331 58.200 -0.054 0.000 0.869 153 S CB 3.026 66.193 63.200 -0.056 0.000 1.105 153 S HN 0.660 nan 8.310 nan 0.000 0.472 154 Q N 0.380 120.103 119.800 -0.128 0.000 2.359 154 Q HA 0.554 1.981 4.340 -4.855 0.000 0.274 154 Q C -1.899 173.968 176.000 -0.221 0.000 1.074 154 Q CA -0.499 55.117 55.803 -0.312 0.000 0.810 154 Q CB 1.806 30.245 28.738 -0.497 0.000 1.342 154 Q HN 0.709 nan 8.270 nan 0.000 0.427 155 E N 2.417 122.477 120.200 -0.234 0.000 2.642 155 E HA 0.329 1.766 4.350 -4.855 0.000 0.284 155 E C -0.086 176.432 176.600 -0.136 0.000 1.039 155 E CA 0.670 56.987 56.400 -0.138 0.000 0.777 155 E CB 1.156 30.805 29.700 -0.084 0.000 1.473 155 E HN 0.976 nan 8.360 nan 0.000 0.388 156 G N 4.090 112.809 108.800 -0.134 0.000 2.536 156 G HA2 -0.327 0.720 3.960 -4.855 0.000 0.277 156 G HA3 -0.327 0.720 3.960 -4.855 0.000 0.277 156 G C 0.420 175.255 174.900 -0.109 0.000 1.155 156 G CA 0.365 45.411 45.100 -0.089 0.000 0.960 156 G HN 0.477 nan 8.290 nan 0.000 0.544 157 D N 0.571 120.952 120.400 -0.033 0.000 2.339 157 D HA 0.224 1.951 4.640 -4.855 0.000 0.217 157 D C 0.842 177.208 176.300 0.110 0.000 1.050 157 D CA 0.209 54.244 54.000 0.059 0.000 0.856 157 D CB 0.413 41.251 40.800 0.064 0.000 0.922 157 D HN 0.237 nan 8.370 nan 0.000 0.518 158 L N 1.405 122.623 121.223 -0.009 0.000 2.260 158 L HA 0.231 1.658 4.340 -4.855 0.000 0.289 158 L C -1.309 175.551 176.870 -0.016 0.000 1.057 158 L CA -0.518 54.358 54.840 0.060 0.000 0.811 158 L CB 0.219 42.294 42.059 0.026 0.000 1.184 158 L HN -0.192 nan 8.230 nan 0.000 0.429 159 Y N 2.654 123.060 120.300 0.177 0.000 2.409 159 Y HA 0.698 2.335 4.550 -4.855 0.000 0.339 159 Y C 0.331 176.383 175.900 0.253 0.000 1.033 159 Y CA -0.533 57.728 58.100 0.268 0.000 1.094 159 Y CB 2.160 40.941 38.460 0.535 0.000 1.210 159 Y HN 0.547 nan 8.280 nan 0.000 0.456 160 S N 2.826 118.657 115.700 0.218 0.000 2.548 160 S HA 0.613 2.170 4.470 -4.855 0.000 0.286 160 S C -1.882 172.625 174.600 -0.156 0.000 1.098 160 S CA -0.695 57.548 58.200 0.072 0.000 0.930 160 S CB 2.013 65.225 63.200 0.021 0.000 1.070 160 S HN 0.480 nan 8.310 nan 0.000 0.480 161 L N 3.195 124.331 121.223 -0.146 0.000 2.342 161 L HA 0.694 2.121 4.340 -4.855 0.000 0.276 161 L C -1.459 175.324 176.870 -0.145 0.000 0.997 161 L CA -0.681 54.027 54.840 -0.221 0.000 0.838 161 L CB 1.033 42.994 42.059 -0.164 0.000 1.224 161 L HN 0.632 nan 8.230 nan 0.000 0.416 162 L N 6.494 127.626 121.223 -0.150 0.000 2.282 162 L HA 0.625 2.052 4.340 -4.855 0.000 0.288 162 L C -0.965 175.757 176.870 -0.247 0.000 1.033 162 L CA -0.008 54.734 54.840 -0.163 0.000 0.807 162 L CB 1.141 43.130 42.059 -0.117 0.000 1.209 162 L HN 0.576 nan 8.230 nan 0.000 0.423 163 I N 6.203 126.582 120.570 -0.318 0.000 2.371 163 I HA 0.338 1.595 4.170 -4.855 0.000 0.282 163 I C 1.181 177.124 176.117 -0.289 0.000 1.031 163 I CA -0.375 60.645 61.300 -0.467 0.000 1.180 163 I CB 1.622 39.264 38.000 -0.597 0.000 1.336 163 I HN 0.878 nan 8.210 nan 0.000 0.467 164 A N 5.243 127.933 122.820 -0.217 0.000 1.908 164 A HA -0.064 1.344 4.320 -4.855 0.000 0.218 164 A C 0.874 178.374 177.584 -0.139 0.000 1.181 164 A CA 1.410 53.364 52.037 -0.138 0.000 0.627 164 A CB -0.063 18.888 19.000 -0.082 0.000 0.818 164 A HN 0.741 nan 8.150 nan 0.000 0.445 165 E N -0.861 119.248 120.200 -0.153 0.000 2.373 165 E HA 0.506 1.943 4.350 -4.855 0.000 0.251 165 E C -1.129 175.271 176.600 -0.333 0.000 0.923 165 E CA -0.421 55.854 56.400 -0.208 0.000 0.798 165 E CB 1.637 31.324 29.700 -0.020 0.000 1.303 165 E HN 0.412 nan 8.360 nan 0.000 0.412 166 A N 3.523 126.095 122.820 -0.414 0.000 2.362 166 A HA 0.516 1.923 4.320 -4.855 0.000 0.276 166 A C -1.156 176.107 177.584 -0.534 0.000 1.153 166 A CA 0.113 51.941 52.037 -0.348 0.000 0.813 166 A CB 0.064 18.914 19.000 -0.249 0.000 1.081 166 A HN 0.546 nan 8.150 nan 0.000 0.507 167 Y N 2.126 122.436 120.300 0.016 0.000 2.598 167 Y HA 0.408 2.046 4.550 -4.855 0.000 0.340 167 Y C -1.590 174.344 175.900 0.057 0.000 1.038 167 Y CA -1.952 56.168 58.100 0.034 0.000 1.100 167 Y CB 1.707 40.192 38.460 0.042 0.000 1.281 167 Y HN 0.494 nan 8.280 nan 0.000 0.488 168 P HA -0.222 nan 4.420 nan 0.000 0.218 168 P C 0.649 178.038 177.300 0.148 0.000 1.152 168 P CA 1.891 65.076 63.100 0.142 0.000 0.857 168 P CB 0.275 32.047 31.700 0.120 0.000 0.787 169 E N -1.007 119.296 120.200 0.172 0.000 2.333 169 E HA -0.154 1.283 4.350 -4.855 0.000 0.198 169 E C 0.895 177.614 176.600 0.197 0.000 1.007 169 E CA 0.712 57.204 56.400 0.152 0.000 0.845 169 E CB -0.357 29.426 29.700 0.137 0.000 0.766 169 E HN 0.385 nan 8.360 nan 0.000 0.507 170 D N 0.102 120.657 120.400 0.259 0.000 2.340 170 D HA 0.032 1.759 4.640 -4.855 0.000 0.220 170 D C 0.229 176.746 176.300 0.363 0.000 1.039 170 D CA 0.219 54.445 54.000 0.377 0.000 0.866 170 D CB 0.298 41.327 40.800 0.381 0.000 0.913 170 D HN -0.080 nan 8.370 nan 0.000 0.523 171 S N 0.097 115.938 115.700 0.236 0.000 2.579 171 S HA 0.504 2.061 4.470 -4.855 0.000 0.275 171 S C 0.814 175.549 174.600 0.225 0.000 1.345 171 S CA 0.154 58.485 58.200 0.217 0.000 1.031 171 S CB 1.471 64.750 63.200 0.130 0.000 0.892 171 S HN 0.443 nan 8.310 nan 0.000 0.529 172 G N 0.718 109.661 108.800 0.238 0.000 2.356 172 G HA2 0.257 1.305 3.960 -4.855 0.000 0.288 172 G HA3 0.257 1.305 3.960 -4.855 0.000 0.288 172 G C -1.283 173.705 174.900 0.147 0.000 1.302 172 G CA -0.949 44.223 45.100 0.120 0.000 0.887 172 G HN 0.605 nan 8.290 nan 0.000 0.521 173 T N 1.240 115.796 114.554 0.004 0.000 2.728 173 T HA 0.566 2.004 4.350 -4.855 0.000 0.296 173 T C -1.025 173.639 174.700 -0.060 0.000 0.940 173 T CA 0.333 62.455 62.100 0.036 0.000 1.013 173 T CB 0.305 69.174 68.868 0.001 0.000 0.912 173 T HN 0.345 nan 8.240 nan 0.000 0.484 174 Y N 2.175 122.521 120.300 0.077 0.000 2.360 174 Y HA 0.540 2.177 4.550 -4.855 0.000 0.337 174 Y C 0.855 176.807 175.900 0.087 0.000 1.039 174 Y CA -0.655 57.514 58.100 0.115 0.000 1.109 174 Y CB 1.538 40.081 38.460 0.139 0.000 1.201 174 Y HN 0.701 nan 8.280 nan 0.000 0.458 175 S N 1.424 117.256 115.700 0.219 0.000 2.618 175 S HA 0.811 2.369 4.470 -4.855 0.000 0.277 175 S C -1.616 173.061 174.600 0.128 0.000 1.138 175 S CA -0.910 57.362 58.200 0.120 0.000 0.844 175 S CB 1.756 64.989 63.200 0.055 0.000 1.127 175 S HN 0.611 nan 8.310 nan 0.000 0.474 176 V N 1.433 121.328 119.914 -0.031 0.000 2.709 176 V HA 0.624 1.831 4.120 -4.855 0.000 0.308 176 V C -1.492 174.612 176.094 0.015 0.000 1.062 176 V CA -0.666 61.538 62.300 -0.161 0.000 0.901 176 V CB 1.783 33.337 31.823 -0.448 0.000 1.003 176 V HN 1.017 nan 8.190 nan 0.000 0.425 177 N N 4.382 123.135 118.700 0.089 0.000 2.372 177 N HA 0.760 2.587 4.740 -4.855 0.000 0.285 177 N C -0.807 174.731 175.510 0.047 0.000 1.008 177 N CA -0.050 53.074 53.050 0.123 0.000 0.880 177 N CB 2.062 40.646 38.487 0.162 0.000 1.239 177 N HN 0.986 nan 8.380 nan 0.000 0.484 178 A N 1.912 124.755 122.820 0.039 0.000 2.330 178 A HA 0.643 2.050 4.320 -4.855 0.000 0.313 178 A C -0.242 177.299 177.584 -0.071 0.000 1.124 178 A CA -0.550 51.426 52.037 -0.102 0.000 0.774 178 A CB 0.907 19.723 19.000 -0.307 0.000 1.198 178 A HN 0.603 nan 8.150 nan 0.000 0.465 179 T N 0.095 114.613 114.554 -0.060 0.000 2.906 179 T HA 0.805 2.242 4.350 -4.855 0.000 0.295 179 T C -0.737 173.941 174.700 -0.037 0.000 1.061 179 T CA -0.720 61.357 62.100 -0.038 0.000 1.000 179 T CB 1.807 70.667 68.868 -0.012 0.000 1.103 179 T HN 1.155 nan 8.240 nan 0.000 0.486 180 N N -0.510 118.173 118.700 -0.030 0.000 3.039 180 N HA 0.305 2.132 4.740 -4.855 0.000 0.257 180 N C 1.045 176.547 175.510 -0.015 0.000 1.497 180 N CA -0.249 52.788 53.050 -0.022 0.000 0.861 180 N CB 0.801 39.271 38.487 -0.028 0.000 1.479 180 N HN 0.662 nan 8.380 nan 0.000 0.547 181 S N -1.158 114.536 115.700 -0.010 0.000 2.419 181 S HA -0.166 1.391 4.470 -4.855 0.000 0.235 181 S C 1.520 176.115 174.600 -0.009 0.000 1.019 181 S CA 1.661 59.857 58.200 -0.007 0.000 0.982 181 S CB -1.062 62.136 63.200 -0.004 0.000 0.789 181 S HN 0.764 nan 8.310 nan 0.000 0.490 182 V N -2.495 117.412 119.914 -0.012 0.000 3.650 182 V HA 0.705 1.912 4.120 -4.855 0.000 0.271 182 V C 0.905 176.991 176.094 -0.013 0.000 1.281 182 V CA 0.036 62.329 62.300 -0.012 0.000 1.120 182 V CB -0.674 31.142 31.823 -0.013 0.000 0.856 182 V HN 0.743 nan 8.190 nan 0.000 0.443 183 G N -0.073 108.718 108.800 -0.017 0.000 2.322 183 G HA2 0.534 1.581 3.960 -4.855 0.000 0.295 183 G HA3 0.534 1.581 3.960 -4.855 0.000 0.295 183 G C -1.749 173.139 174.900 -0.019 0.000 1.369 183 G CA -0.837 44.254 45.100 -0.016 0.000 0.821 183 G HN 0.322 nan 8.290 nan 0.000 0.536 184 R N -0.460 120.033 120.500 -0.011 0.000 2.621 184 R HA 0.760 2.187 4.340 -4.855 0.000 0.284 184 R C -0.997 175.315 176.300 0.021 0.000 0.998 184 R CA -0.330 55.767 56.100 -0.004 0.000 0.895 184 R CB 1.916 32.216 30.300 -0.001 0.000 1.195 184 R HN 1.292 nan 8.270 nan 0.000 0.450 185 A N 1.621 124.472 122.820 0.052 0.000 2.435 185 A HA 0.683 2.090 4.320 -4.855 0.000 0.304 185 A C -0.960 176.809 177.584 0.308 0.000 1.064 185 A CA -0.628 51.510 52.037 0.169 0.000 0.727 185 A CB 1.942 21.036 19.000 0.157 0.000 1.284 185 A HN 0.755 nan 8.150 nan 0.000 0.415 186 T N -1.571 113.132 114.554 0.248 0.000 2.909 186 T HA 0.761 2.198 4.350 -4.855 0.000 0.299 186 T C -0.559 174.011 174.700 -0.216 0.000 1.073 186 T CA -0.512 61.635 62.100 0.077 0.000 0.999 186 T CB 1.673 70.535 68.868 -0.011 0.000 1.098 186 T HN 1.238 nan 8.240 nan 0.000 0.477 187 S N 0.920 116.341 115.700 -0.466 0.000 2.557 187 S HA 0.750 2.307 4.470 -4.855 0.000 0.291 187 S C -0.907 173.531 174.600 -0.271 0.000 1.116 187 S CA -0.463 57.380 58.200 -0.594 0.000 0.992 187 S CB 1.263 63.746 63.200 -1.195 0.000 1.028 187 S HN 0.967 nan 8.310 nan 0.000 0.484 188 T N 2.957 117.411 114.554 -0.166 0.000 2.900 188 T HA 0.899 2.336 4.350 -4.855 0.000 0.295 188 T C -0.820 173.866 174.700 -0.024 0.000 1.044 188 T CA -0.613 61.452 62.100 -0.059 0.000 0.995 188 T CB 1.674 70.518 68.868 -0.040 0.000 1.072 188 T HN 0.967 nan 8.240 nan 0.000 0.473 189 A N 1.448 124.295 122.820 0.045 0.000 2.606 189 A HA 0.792 2.199 4.320 -4.855 0.000 0.293 189 A C -1.549 176.106 177.584 0.118 0.000 1.082 189 A CA -0.768 51.304 52.037 0.059 0.000 0.685 189 A CB 1.743 20.773 19.000 0.050 0.000 1.284 189 A HN 0.632 nan 8.150 nan 0.000 0.408 190 E N 0.166 120.420 120.200 0.090 0.000 2.151 190 E HA 0.566 2.003 4.350 -4.855 0.000 0.275 190 E C -1.525 175.139 176.600 0.107 0.000 0.936 190 E CA -0.351 56.117 56.400 0.113 0.000 0.777 190 E CB 1.400 31.140 29.700 0.067 0.000 1.108 190 E HN 0.618 nan 8.360 nan 0.000 0.401 191 L N 5.605 126.932 121.223 0.173 0.000 2.305 191 L HA 0.504 1.932 4.340 -4.855 0.000 0.284 191 L C -1.878 175.053 176.870 0.101 0.000 1.013 191 L CA -0.614 54.278 54.840 0.087 0.000 0.819 191 L CB 0.857 42.915 42.059 -0.002 0.000 1.227 191 L HN 0.462 nan 8.230 nan 0.000 0.417 192 L N 6.282 127.534 121.223 0.047 0.000 2.333 192 L HA 0.618 2.045 4.340 -4.855 0.000 0.280 192 L C -0.671 176.212 176.870 0.022 0.000 1.004 192 L CA -0.373 54.494 54.840 0.046 0.000 0.820 192 L CB 2.039 44.118 42.059 0.034 0.000 1.247 192 L HN 0.331 nan 8.230 nan 0.000 0.416 193 V N 3.495 123.429 119.914 0.033 0.000 2.409 193 V HA 0.477 1.685 4.120 -4.855 0.000 0.291 193 V C 0.170 176.278 176.094 0.023 0.000 1.020 193 V CA -0.812 61.495 62.300 0.011 0.000 0.848 193 V CB 1.421 33.251 31.823 0.011 0.000 0.990 193 V HN 0.737 nan 8.190 nan 0.000 0.430 194 Q N 0.000 119.806 119.800 0.009 0.000 2.315 194 Q HA 0.000 1.427 4.340 -4.855 0.000 0.214 194 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 194 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481