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 1px5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELRHTPARD LDKFIEDHLL PNTXFRTQVK EAIDIVXRFL KERCFQGTAD DATA SEQUENCE PVRVSKVVKG GSSGKGXXXR GRSDADLVVF LTKLTSFEDQ LRRRGEFIQE DATA SEQUENCE IRRQLEACQR EQKFKVTFEV QSPXXXXXRA LSFVLSSPQL QQEVEFDVLP DATA SEQUENCE AFDALGQWTP GYKPNPEIYV QLIKECKSRG KEGEFSTCFT ELQRDFLRNR DATA SEQUENCE PTKLKSLIRL VKHWYQTCKK THGNKLPPQY ALELLTVYAW EQGSRKTDFS DATA SEQUENCE TAQGFQTVLE LVLKHQKLCI FWEAYYDFTN PVVGRCMLQQ LKKPRPVILD DATA SEQUENCE PADPTGNVGG GDTHSWQRLA QEARVWLGYP CCKNLDGSLV GAWTMLQKI 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 0.000 176.438 176.300 0.230 0.000 1.140 1 M CA 0.000 55.410 55.300 0.184 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 E N 1.155 121.459 120.200 0.172 0.000 2.392 2 E HA 0.116 4.467 4.350 0.002 0.000 0.256 2 E C 0.370 176.957 176.600 -0.022 0.000 1.145 2 E CA -0.307 56.180 56.400 0.145 0.000 0.929 2 E CB 0.856 30.585 29.700 0.048 0.000 0.998 2 E HN 0.397 nan 8.360 nan 0.000 0.442 3 L N 2.622 123.749 121.223 -0.161 0.000 2.042 3 L HA -0.197 4.144 4.340 0.002 0.000 0.210 3 L C 2.307 179.106 176.870 -0.118 0.000 1.076 3 L CA 1.904 56.481 54.840 -0.438 0.000 0.749 3 L CB -0.436 41.533 42.059 -0.151 0.000 0.893 3 L HN 0.513 nan 8.230 nan 0.000 0.432 4 R N -1.959 118.402 120.500 -0.232 0.000 2.341 4 R HA -0.135 4.206 4.340 0.002 0.000 0.213 4 R C 0.714 176.583 176.300 -0.719 0.000 1.082 4 R CA 1.874 57.506 56.100 -0.780 0.000 1.017 4 R CB -0.828 28.682 30.300 -1.318 0.000 0.860 4 R HN 0.575 nan 8.270 nan 0.000 0.473 5 H N -0.534 118.385 119.070 -0.252 0.000 2.662 5 H HA 0.225 4.782 4.556 0.002 0.000 0.268 5 H C -0.626 174.654 175.328 -0.080 0.000 1.152 5 H CA -0.479 55.461 56.048 -0.180 0.000 1.072 5 H CB 1.265 30.940 29.762 -0.145 0.000 1.660 5 H HN 0.036 nan 8.280 nan 0.000 0.584 6 T N 3.075 117.637 114.554 0.014 0.000 2.733 6 T HA 0.188 4.539 4.350 0.002 0.000 0.294 6 T C -2.419 172.312 174.700 0.051 0.000 0.956 6 T CA -1.566 60.552 62.100 0.030 0.000 0.987 6 T CB 1.578 70.413 68.868 -0.055 0.000 0.920 6 T HN 0.047 nan 8.240 nan 0.000 0.470 7 P HA 0.157 nan 4.420 nan 0.000 0.270 7 P C 0.600 177.944 177.300 0.074 0.000 1.223 7 P CA -0.220 62.920 63.100 0.067 0.000 0.785 7 P CB 0.479 32.213 31.700 0.057 0.000 0.923 8 A N 2.924 125.791 122.820 0.079 0.000 1.917 8 A HA -0.243 4.078 4.320 0.002 0.000 0.219 8 A C 1.931 179.556 177.584 0.068 0.000 1.182 8 A CA 1.546 53.633 52.037 0.082 0.000 0.633 8 A CB -0.878 18.167 19.000 0.076 0.000 0.819 8 A HN 0.391 nan 8.150 nan 0.000 0.448 9 R N -0.049 120.486 120.500 0.059 0.000 2.285 9 R HA -0.064 4.277 4.340 0.002 0.000 0.213 9 R C 0.117 176.451 176.300 0.057 0.000 1.068 9 R CA 1.150 57.281 56.100 0.052 0.000 1.004 9 R CB -0.467 29.859 30.300 0.044 0.000 0.873 9 R HN 0.531 nan 8.270 nan 0.000 0.467 10 D N -0.332 120.110 120.400 0.070 0.000 2.369 10 D HA 0.092 4.733 4.640 0.002 0.000 0.211 10 D C 1.736 178.108 176.300 0.120 0.000 1.077 10 D CA -0.045 54.009 54.000 0.090 0.000 0.842 10 D CB 0.239 41.100 40.800 0.101 0.000 0.947 10 D HN 0.087 nan 8.370 nan 0.000 0.509 11 L N 0.672 121.952 121.223 0.094 0.000 2.042 11 L HA -0.174 4.167 4.340 0.002 0.000 0.210 11 L C 1.812 178.761 176.870 0.132 0.000 1.076 11 L CA 1.146 56.044 54.840 0.098 0.000 0.749 11 L CB -0.221 41.857 42.059 0.033 0.000 0.893 11 L HN -0.055 nan 8.230 nan 0.000 0.432 12 D N 0.274 120.722 120.400 0.079 0.000 2.149 12 D HA -0.178 4.463 4.640 0.002 0.000 0.198 12 D C 2.193 178.530 176.300 0.061 0.000 0.990 12 D CA 1.275 55.306 54.000 0.052 0.000 0.839 12 D CB -0.037 40.771 40.800 0.013 0.000 0.948 12 D HN 0.331 nan 8.370 nan 0.000 0.460 13 K N -0.220 120.226 120.400 0.077 0.000 2.057 13 K HA -0.105 4.216 4.320 0.002 0.000 0.206 13 K C 2.080 178.720 176.600 0.067 0.000 1.050 13 K CA 0.480 56.799 56.287 0.052 0.000 0.935 13 K CB -0.266 32.269 32.500 0.059 0.000 0.715 13 K HN 0.076 nan 8.250 nan 0.000 0.439 14 F N 2.062 122.033 119.950 0.034 0.000 2.095 14 F HA -0.217 4.311 4.527 0.003 0.000 0.298 14 F C 1.858 177.692 175.800 0.056 0.000 1.104 14 F CA 1.402 59.467 58.000 0.107 0.000 1.232 14 F CB -0.143 38.936 39.000 0.132 0.000 0.987 14 F HN -0.100 nan 8.300 nan 0.000 0.475 15 I N 0.248 120.919 120.570 0.168 0.000 2.127 15 I HA -0.328 3.843 4.170 0.002 0.000 0.241 15 I C 2.494 178.559 176.117 -0.087 0.000 1.075 15 I CA 2.085 63.413 61.300 0.047 0.000 1.334 15 I CB -0.718 37.332 38.000 0.083 0.000 1.040 15 I HN 0.248 nan 8.210 nan 0.000 0.405 16 E N 0.735 120.889 120.200 -0.077 0.000 2.150 16 E HA -0.235 4.116 4.350 0.002 0.000 0.193 16 E C 1.368 177.856 176.600 -0.187 0.000 0.985 16 E CA 1.323 57.661 56.400 -0.103 0.000 0.814 16 E CB 0.150 29.808 29.700 -0.071 0.000 0.752 16 E HN 0.447 nan 8.360 nan 0.000 0.466 17 D N -1.138 119.078 120.400 -0.308 0.000 2.333 17 D HA -0.035 4.606 4.640 0.002 0.000 0.208 17 D C 1.225 177.081 176.300 -0.740 0.000 0.984 17 D CA 0.749 54.444 54.000 -0.509 0.000 0.873 17 D CB 0.243 40.668 40.800 -0.624 0.000 0.935 17 D HN 0.350 nan 8.370 nan 0.000 0.521 18 H N -0.917 117.893 119.070 -0.435 0.000 3.266 18 H HA 0.276 4.833 4.556 0.002 0.000 0.246 18 H C 1.726 176.821 175.328 -0.389 0.000 0.998 18 H CA 0.071 55.812 56.048 -0.511 0.000 1.152 18 H CB 1.213 30.391 29.762 -0.974 0.000 1.466 18 H HN 0.027 nan 8.280 nan 0.000 0.481 19 L N 1.086 122.180 121.223 -0.216 0.000 2.616 19 L HA 0.249 4.590 4.340 0.002 0.000 0.229 19 L C 0.230 177.067 176.870 -0.055 0.000 1.110 19 L CA 0.198 54.969 54.840 -0.115 0.000 0.884 19 L CB 0.533 42.558 42.059 -0.056 0.000 1.115 19 L HN -0.077 nan 8.230 nan 0.000 0.481 20 L N 3.436 124.618 121.223 -0.068 0.000 2.281 20 L HA 0.292 4.633 4.340 0.002 0.000 0.285 20 L C -1.832 175.028 176.870 -0.017 0.000 1.074 20 L CA -1.823 52.997 54.840 -0.033 0.000 0.817 20 L CB 0.495 42.528 42.059 -0.042 0.000 1.168 20 L HN -0.159 nan 8.230 nan 0.000 0.434 21 P HA -0.100 nan 4.420 nan 0.000 0.267 21 P C -0.527 176.811 177.300 0.063 0.000 1.201 21 P CA -0.252 62.883 63.100 0.059 0.000 0.775 21 P CB 0.549 32.305 31.700 0.092 0.000 0.854 22 N N 1.700 120.458 118.700 0.096 0.000 2.440 22 N HA -0.006 4.735 4.740 0.002 0.000 0.265 22 N C -0.046 175.535 175.510 0.119 0.000 1.239 22 N CA 0.400 53.505 53.050 0.091 0.000 0.909 22 N CB 0.110 38.655 38.487 0.097 0.000 1.066 22 N HN 0.279 nan 8.380 nan 0.000 0.474 26 R N 0.617 121.133 120.500 0.028 0.000 2.083 26 R HA -0.122 4.219 4.340 0.002 0.000 0.237 26 R C 1.386 177.638 176.300 -0.080 0.000 1.137 26 R CA 2.561 58.625 56.100 -0.060 0.000 0.951 26 R CB -0.645 29.674 30.300 0.033 0.000 0.851 26 R HN 0.373 nan 8.270 nan 0.000 0.434 27 T N 0.856 115.395 114.554 -0.025 0.000 2.746 27 T HA -0.140 4.211 4.350 0.002 0.000 0.267 27 T C 1.769 176.453 174.700 -0.026 0.000 1.039 27 T CA 1.560 63.654 62.100 -0.010 0.000 1.142 27 T CB -0.134 68.743 68.868 0.016 0.000 0.866 27 T HN 0.433 nan 8.240 nan 0.000 0.444 28 Q N 0.206 119.980 119.800 -0.043 0.000 2.124 28 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 28 Q C 2.509 178.464 176.000 -0.076 0.000 0.977 28 Q CA 1.050 56.838 55.803 -0.026 0.000 0.850 28 Q CB -0.308 28.439 28.738 0.015 0.000 0.901 28 Q HN 0.329 nan 8.270 nan 0.000 0.429 29 V N 1.086 120.854 119.914 -0.244 0.000 2.427 29 V HA -0.240 3.881 4.120 0.002 0.000 0.248 29 V C 2.027 178.086 176.094 -0.057 0.000 1.051 29 V CA 1.648 63.820 62.300 -0.213 0.000 1.048 29 V CB -0.350 31.248 31.823 -0.374 0.000 0.666 29 V HN 0.280 nan 8.190 nan 0.000 0.456 30 K N -0.206 120.170 120.400 -0.041 0.000 2.057 30 K HA -0.193 4.128 4.320 0.002 0.000 0.207 30 K C 2.164 178.781 176.600 0.029 0.000 1.049 30 K CA 1.636 57.926 56.287 0.005 0.000 0.931 30 K CB -0.153 32.353 32.500 0.010 0.000 0.714 30 K HN 0.553 nan 8.250 nan 0.000 0.440 31 E N 0.341 120.565 120.200 0.039 0.000 2.077 31 E HA -0.181 4.171 4.350 0.002 0.000 0.193 31 E C 2.031 178.714 176.600 0.139 0.000 0.989 31 E CA 1.010 57.453 56.400 0.073 0.000 0.800 31 E CB -0.072 29.670 29.700 0.071 0.000 0.746 31 E HN 0.314 nan 8.360 nan 0.000 0.452 32 A N 1.444 124.371 122.820 0.178 0.000 1.877 32 A HA -0.170 4.151 4.320 0.002 0.000 0.216 32 A C 2.121 179.813 177.584 0.180 0.000 1.186 32 A CA 1.039 53.263 52.037 0.310 0.000 0.620 32 A CB -0.390 18.677 19.000 0.110 0.000 0.822 32 A HN 0.119 nan 8.150 nan 0.000 0.443 33 I N 0.450 121.044 120.570 0.039 0.000 2.361 33 I HA -0.199 3.972 4.170 0.002 0.000 0.251 33 I C 2.069 178.214 176.117 0.048 0.000 1.133 33 I CA 2.018 63.306 61.300 -0.019 0.000 1.413 33 I CB -1.458 36.481 38.000 -0.102 0.000 1.073 33 I HN 0.480 nan 8.210 nan 0.000 0.424 34 D N 0.983 121.424 120.400 0.068 0.000 2.117 34 D HA -0.185 4.456 4.640 0.002 0.000 0.197 34 D C 2.166 178.521 176.300 0.092 0.000 0.987 34 D CA 1.103 55.144 54.000 0.068 0.000 0.829 34 D CB 0.239 41.073 40.800 0.056 0.000 0.961 34 D HN 0.074 nan 8.370 nan 0.000 0.460 35 I N 0.668 121.318 120.570 0.134 0.000 2.252 35 I HA -0.082 4.089 4.170 0.002 0.000 0.245 35 I C 1.306 177.532 176.117 0.182 0.000 1.102 35 I CA 0.424 61.811 61.300 0.146 0.000 1.385 35 I CB -1.093 36.997 38.000 0.151 0.000 1.064 35 I HN -0.024 nan 8.210 nan 0.000 0.414 39 F N 2.377 122.320 119.950 -0.011 0.000 2.113 39 F HA 0.035 4.563 4.527 0.001 0.000 0.297 39 F C 1.971 177.757 175.800 -0.023 0.000 1.103 39 F CA 1.594 59.578 58.000 -0.027 0.000 1.248 39 F CB 0.086 39.061 39.000 -0.041 0.000 0.999 39 F HN -0.103 nan 8.300 nan 0.000 0.475 40 L N 0.045 121.413 121.223 0.241 0.000 2.046 40 L HA -0.246 4.095 4.340 0.002 0.000 0.208 40 L C 2.374 179.268 176.870 0.040 0.000 1.077 40 L CA 1.551 56.474 54.840 0.137 0.000 0.747 40 L CB -0.728 41.405 42.059 0.124 0.000 0.896 40 L HN 0.099 nan 8.230 nan 0.000 0.432 41 K N -0.138 120.283 120.400 0.036 0.000 2.057 41 K HA -0.243 4.078 4.320 0.002 0.000 0.207 41 K C 2.066 178.649 176.600 -0.030 0.000 1.049 41 K CA 1.653 57.949 56.287 0.014 0.000 0.931 41 K CB -0.099 32.412 32.500 0.018 0.000 0.714 41 K HN 0.334 nan 8.250 nan 0.000 0.440 42 E N 0.465 120.610 120.200 -0.091 0.000 2.072 42 E HA -0.136 4.215 4.350 0.002 0.000 0.190 42 E C 1.901 178.395 176.600 -0.175 0.000 0.982 42 E CA 0.734 57.047 56.400 -0.144 0.000 0.803 42 E CB 0.325 29.896 29.700 -0.215 0.000 0.755 42 E HN 0.092 nan 8.360 nan 0.000 0.453 43 R N 0.048 120.392 120.500 -0.261 0.000 2.189 43 R HA 0.131 4.472 4.340 0.002 0.000 0.203 43 R C 0.726 176.963 176.300 -0.107 0.000 1.012 43 R CA 0.118 56.075 56.100 -0.238 0.000 1.015 43 R CB -0.725 29.319 30.300 -0.426 0.000 0.938 43 R HN 0.168 nan 8.270 nan 0.000 0.472 44 C N 2.482 121.744 119.300 -0.063 0.000 2.592 44 C HA 0.037 4.498 4.460 0.002 0.000 0.408 44 C C 1.147 176.164 174.990 0.045 0.000 1.436 44 C CA 0.123 59.087 59.018 -0.090 0.000 1.595 44 C CB -2.058 25.657 27.740 -0.042 0.000 2.487 44 C HN 0.628 nan 8.230 nan 0.000 0.610 45 F N 0.037 120.007 119.950 0.033 0.000 2.890 45 F HA -0.348 4.180 4.527 0.002 0.000 0.346 45 F C 1.916 177.722 175.800 0.011 0.000 0.660 45 F CA 1.358 59.378 58.000 0.035 0.000 1.091 45 F CB -1.271 37.760 39.000 0.051 0.000 1.535 45 F HN 0.770 nan 8.300 nan 0.000 0.314 46 Q N 1.131 120.999 119.800 0.114 0.000 2.135 46 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 46 Q C 2.201 178.230 176.000 0.047 0.000 0.981 46 Q CA 1.817 57.654 55.803 0.056 0.000 0.856 46 Q CB -0.420 28.311 28.738 -0.012 0.000 0.902 46 Q HN 0.543 nan 8.270 nan 0.000 0.425 47 G N 0.203 109.028 108.800 0.041 0.000 3.314 47 G HA2 0.087 4.048 3.960 0.002 0.000 0.238 47 G HA3 0.087 4.048 3.960 0.002 0.000 0.238 47 G C 0.086 175.022 174.900 0.060 0.000 1.184 47 G CA 0.447 45.568 45.100 0.034 0.000 0.806 47 G HN 0.443 nan 8.290 nan 0.000 0.536 48 T N -4.572 110.043 114.554 0.102 0.000 2.858 48 T HA 0.640 4.991 4.350 0.002 0.000 0.285 48 T C 0.961 175.715 174.700 0.090 0.000 1.052 48 T CA 0.111 62.283 62.100 0.119 0.000 1.009 48 T CB 1.872 70.874 68.868 0.223 0.000 1.241 48 T HN 0.158 nan 8.240 nan 0.000 0.542 49 A N -0.309 122.551 122.820 0.068 0.000 2.275 49 A HA 0.269 4.590 4.320 0.002 0.000 0.212 49 A C 0.766 178.353 177.584 0.006 0.000 1.201 49 A CA -0.072 51.984 52.037 0.031 0.000 0.843 49 A CB -0.537 18.474 19.000 0.019 0.000 0.873 49 A HN 0.818 nan 8.150 nan 0.000 0.492 50 D N 1.082 121.486 120.400 0.006 0.000 2.343 50 D HA 0.135 4.777 4.640 0.002 0.000 0.255 50 D C -1.398 174.820 176.300 -0.136 0.000 1.187 50 D CA -1.545 52.382 54.000 -0.122 0.000 0.875 50 D CB 1.395 42.015 40.800 -0.299 0.000 1.136 50 D HN 0.132 nan 8.370 nan 0.000 0.469 51 P HA -0.068 nan 4.420 nan 0.000 0.229 51 P C 0.586 177.822 177.300 -0.106 0.000 1.160 51 P CA 0.003 63.053 63.100 -0.083 0.000 0.777 51 P CB 0.367 32.029 31.700 -0.063 0.000 0.814 52 V N 2.335 122.111 119.914 -0.230 0.000 2.763 52 V HA 0.013 4.134 4.120 0.002 0.000 0.306 52 V C 1.038 177.102 176.094 -0.049 0.000 1.059 52 V CA 0.665 62.840 62.300 -0.209 0.000 1.138 52 V CB -0.154 31.439 31.823 -0.383 0.000 0.940 52 V HN 0.150 nan 8.190 nan 0.000 0.489 53 R N 2.481 123.003 120.500 0.037 0.000 2.808 53 R HA 0.563 4.904 4.340 0.002 0.000 0.272 53 R C -1.368 174.987 176.300 0.092 0.000 0.995 53 R CA -0.871 55.298 56.100 0.116 0.000 0.917 53 R CB 2.096 32.433 30.300 0.062 0.000 1.217 53 R HN 0.425 nan 8.270 nan 0.000 0.471 54 V N 2.235 122.210 119.914 0.101 0.000 2.432 54 V HA 0.076 4.197 4.120 0.002 0.000 0.271 54 V C 1.374 177.503 176.094 0.059 0.000 1.046 54 V CA 0.335 62.679 62.300 0.073 0.000 0.945 54 V CB 1.362 33.228 31.823 0.072 0.000 0.992 54 V HN 0.988 nan 8.190 nan 0.000 0.471 55 S N 3.859 119.595 115.700 0.061 0.000 2.497 55 S HA 0.331 4.802 4.470 0.002 0.000 0.221 55 S C 0.414 175.033 174.600 0.031 0.000 1.037 55 S CA -0.199 58.018 58.200 0.029 0.000 0.920 55 S CB 0.321 63.516 63.200 -0.009 0.000 0.800 55 S HN 0.669 nan 8.310 nan 0.000 0.505 56 K N 0.015 120.476 120.400 0.102 0.000 2.575 56 K HA 0.660 4.981 4.320 0.002 0.000 0.279 56 K C -2.109 174.659 176.600 0.280 0.000 0.969 56 K CA -0.742 55.614 56.287 0.115 0.000 0.868 56 K CB 2.659 35.120 32.500 -0.066 0.000 1.457 56 K HN -0.034 nan 8.250 nan 0.000 0.426 57 V N 1.882 121.929 119.914 0.221 0.000 2.524 57 V HA 0.413 4.534 4.120 0.002 0.000 0.297 57 V C -1.120 175.092 176.094 0.196 0.000 1.035 57 V CA -0.802 61.624 62.300 0.210 0.000 0.867 57 V CB 1.797 33.692 31.823 0.121 0.000 1.004 57 V HN 0.495 nan 8.190 nan 0.000 0.426 58 V N 4.129 124.198 119.914 0.258 0.000 2.709 58 V HA 0.482 4.604 4.120 0.002 0.000 0.308 58 V C -0.058 176.129 176.094 0.155 0.000 1.062 58 V CA -1.110 61.317 62.300 0.212 0.000 0.901 58 V CB 2.251 34.249 31.823 0.292 0.000 1.003 58 V HN 0.848 nan 8.190 nan 0.000 0.425 59 K N 2.215 122.692 120.400 0.129 0.000 2.322 59 K HA 0.536 4.857 4.320 0.002 0.000 0.283 59 K C 0.550 177.215 176.600 0.109 0.000 1.042 59 K CA 0.295 56.668 56.287 0.144 0.000 0.958 59 K CB 1.061 33.669 32.500 0.180 0.000 0.984 59 K HN 0.898 nan 8.250 nan 0.000 0.473 60 G N 2.641 111.488 108.800 0.079 0.000 3.271 60 G HA2 0.338 4.299 3.960 0.002 0.000 0.174 60 G HA3 0.338 4.299 3.960 0.002 0.000 0.174 60 G C -0.099 174.797 174.900 -0.006 0.000 1.385 60 G CA -0.480 44.632 45.100 0.020 0.000 0.979 60 G HN 0.739 nan 8.290 nan 0.000 0.610 61 G N -0.316 108.448 108.800 -0.060 0.000 2.544 61 G HA2 0.444 4.405 3.960 0.002 0.000 0.242 61 G HA3 0.444 4.405 3.960 0.002 0.000 0.242 61 G C 0.056 174.938 174.900 -0.031 0.000 1.247 61 G CA 0.934 46.001 45.100 -0.054 0.000 0.840 61 G HN 1.338 nan 8.290 nan 0.000 0.578 62 S N -1.047 114.643 115.700 -0.016 0.000 2.546 62 S HA 0.499 4.970 4.470 0.002 0.000 0.274 62 S C 0.815 175.413 174.600 -0.004 0.000 1.121 62 S CA 0.100 58.279 58.200 -0.035 0.000 0.887 62 S CB 1.742 64.921 63.200 -0.035 0.000 1.094 62 S HN 1.143 nan 8.310 nan 0.000 0.474 63 S N 1.346 117.039 115.700 -0.012 0.000 2.489 63 S HA 0.433 4.904 4.470 0.002 0.000 0.228 63 S C 1.444 176.079 174.600 0.060 0.000 0.995 63 S CA 0.461 58.682 58.200 0.036 0.000 0.934 63 S CB -1.331 61.884 63.200 0.025 0.000 0.771 63 S HN 2.348 nan 8.310 nan 0.000 0.522 64 G N 1.883 110.704 108.800 0.034 0.000 2.593 64 G HA2 -0.208 3.753 3.960 0.002 0.000 0.237 64 G HA3 -0.208 3.753 3.960 0.002 0.000 0.237 64 G C -0.224 174.705 174.900 0.048 0.000 1.312 64 G CA -0.032 45.098 45.100 0.050 0.000 0.896 64 G HN 1.104 nan 8.290 nan 0.000 0.574 65 K N -0.741 119.688 120.400 0.049 0.000 4.132 65 K HA 0.106 4.428 4.320 0.002 0.000 0.335 65 K C 0.090 176.687 176.600 -0.004 0.000 1.113 65 K CA 1.713 58.013 56.287 0.021 0.000 0.999 65 K CB -1.570 30.968 32.500 0.063 0.000 1.483 65 K HN 2.491 nan 8.250 nan 0.000 0.434 71 G N 0.532 109.300 108.800 -0.052 0.000 4.226 71 G HA2 0.095 4.056 3.960 0.002 0.000 0.220 71 G HA3 0.095 4.056 3.960 0.002 0.000 0.220 71 G C -0.803 174.038 174.900 -0.099 0.000 0.817 71 G CA -0.200 44.846 45.100 -0.090 0.000 0.879 71 G HN 0.132 nan 8.290 nan 0.000 0.669 72 R N 1.257 121.716 120.500 -0.068 0.000 2.407 72 R HA 0.691 5.032 4.340 0.002 0.000 0.303 72 R C -0.185 176.081 176.300 -0.056 0.000 0.981 72 R CA 0.213 56.272 56.100 -0.067 0.000 0.905 72 R CB 1.712 31.976 30.300 -0.060 0.000 1.099 72 R HN 0.341 nan 8.270 nan 0.000 0.459 73 S N 0.897 116.553 115.700 -0.074 0.000 2.627 73 S HA 0.510 4.981 4.470 0.002 0.000 0.283 73 S C -1.174 173.331 174.600 -0.158 0.000 1.127 73 S CA -1.115 57.036 58.200 -0.083 0.000 0.863 73 S CB 2.438 65.604 63.200 -0.057 0.000 1.121 73 S HN 0.419 nan 8.310 nan 0.000 0.479 74 D N 0.157 120.461 120.400 -0.160 0.000 2.350 74 D HA 0.804 5.445 4.640 0.002 0.000 0.238 74 D C -0.633 175.508 176.300 -0.265 0.000 0.989 74 D CA -0.361 53.503 54.000 -0.226 0.000 0.921 74 D CB 2.066 42.783 40.800 -0.139 0.000 1.297 74 D HN 0.931 nan 8.370 nan 0.000 0.490 75 A N 1.020 123.632 122.820 -0.347 0.000 2.589 75 A HA 0.432 4.753 4.320 0.002 0.000 0.296 75 A C -1.613 175.893 177.584 -0.130 0.000 1.062 75 A CA -0.812 51.068 52.037 -0.261 0.000 0.686 75 A CB 1.506 20.261 19.000 -0.409 0.000 1.282 75 A HN 0.327 nan 8.150 nan 0.000 0.404 76 D N 0.692 121.078 120.400 -0.023 0.000 2.210 76 D HA 0.492 5.133 4.640 0.002 0.000 0.249 76 D C -0.978 175.387 176.300 0.108 0.000 1.078 76 D CA 0.177 54.187 54.000 0.016 0.000 0.875 76 D CB 1.935 42.725 40.800 -0.016 0.000 1.175 76 D HN 0.339 nan 8.370 nan 0.000 0.440 77 L N 3.204 124.486 121.223 0.100 0.000 2.345 77 L HA 0.281 4.622 4.340 0.002 0.000 0.274 77 L C -1.188 175.689 176.870 0.012 0.000 0.999 77 L CA -0.687 54.210 54.840 0.094 0.000 0.849 77 L CB 1.508 43.609 42.059 0.071 0.000 1.220 77 L HN 0.068 nan 8.230 nan 0.000 0.422 78 V N 5.798 125.691 119.914 -0.034 0.000 2.432 78 V HA 0.343 4.464 4.120 0.002 0.000 0.271 78 V C -0.021 175.913 176.094 -0.266 0.000 1.046 78 V CA -0.557 61.607 62.300 -0.226 0.000 0.945 78 V CB 1.441 33.036 31.823 -0.380 0.000 0.992 78 V HN 0.451 nan 8.190 nan 0.000 0.471 79 V N 6.383 126.130 119.914 -0.279 0.000 2.311 79 V HA 0.398 4.519 4.120 0.002 0.000 0.275 79 V C -0.229 175.696 176.094 -0.282 0.000 1.022 79 V CA -0.410 61.801 62.300 -0.149 0.000 0.830 79 V CB 0.656 32.452 31.823 -0.044 0.000 1.012 79 V HN 0.622 nan 8.190 nan 0.000 0.452 80 F N 5.426 125.340 119.950 -0.059 0.000 2.412 80 F HA 0.545 5.073 4.527 0.001 0.000 0.348 80 F C 0.293 176.025 175.800 -0.114 0.000 1.102 80 F CA -0.284 57.651 58.000 -0.108 0.000 1.196 80 F CB 0.774 39.694 39.000 -0.133 0.000 1.144 80 F HN 0.221 nan 8.300 nan 0.000 0.541 81 L N 2.497 123.722 121.223 0.004 0.000 2.346 81 L HA 0.600 4.941 4.340 0.002 0.000 0.274 81 L C 0.165 177.054 176.870 0.031 0.000 1.007 81 L CA -0.883 53.926 54.840 -0.051 0.000 0.818 81 L CB 2.173 44.064 42.059 -0.280 0.000 1.284 81 L HN 0.680 nan 8.230 nan 0.000 0.424 82 T N -2.026 112.544 114.554 0.027 0.000 2.897 82 T HA 0.433 4.784 4.350 0.002 0.000 0.278 82 T C 0.346 175.088 174.700 0.070 0.000 0.981 82 T CA -0.652 61.490 62.100 0.069 0.000 0.973 82 T CB 1.385 70.267 68.868 0.024 0.000 1.092 82 T HN 0.583 nan 8.240 nan 0.000 0.543 83 K N -0.588 119.864 120.400 0.088 0.000 3.407 83 K HA -0.122 4.199 4.320 0.002 0.000 0.312 83 K C -0.224 176.343 176.600 -0.055 0.000 1.302 83 K CA 0.488 56.781 56.287 0.010 0.000 0.931 83 K CB -2.513 29.969 32.500 -0.029 0.000 1.257 83 K HN 0.718 nan 8.250 nan 0.000 0.454 84 L N 1.240 122.405 121.223 -0.096 0.000 2.326 84 L HA 0.190 4.531 4.340 0.002 0.000 0.278 84 L C 1.964 178.483 176.870 -0.585 0.000 1.092 84 L CA 0.112 54.758 54.840 -0.323 0.000 0.810 84 L CB 1.060 42.886 42.059 -0.390 0.000 1.153 84 L HN 0.168 nan 8.230 nan 0.000 0.439 85 T N -2.831 111.475 114.554 -0.414 0.000 3.067 85 T HA 0.057 4.408 4.350 0.002 0.000 0.257 85 T C 0.663 175.098 174.700 -0.442 0.000 1.105 85 T CA 0.248 62.126 62.100 -0.370 0.000 1.104 85 T CB 0.064 68.814 68.868 -0.197 0.000 0.925 85 T HN 0.629 nan 8.240 nan 0.000 0.498 86 S N -0.916 114.475 115.700 -0.515 0.000 2.607 86 S HA 0.617 5.088 4.470 0.002 0.000 0.273 86 S C -0.091 174.168 174.600 -0.570 0.000 1.148 86 S CA -0.953 56.987 58.200 -0.433 0.000 0.833 86 S CB 0.657 63.744 63.200 -0.188 0.000 1.130 86 S HN -0.063 nan 8.310 nan 0.000 0.470 87 F N 0.970 120.625 119.950 -0.493 0.000 2.234 87 F HA 0.105 4.633 4.527 0.002 0.000 0.299 87 F C 2.571 178.028 175.800 -0.572 0.000 1.087 87 F CA 1.406 58.976 58.000 -0.717 0.000 1.340 87 F CB -0.249 37.880 39.000 -1.452 0.000 1.031 87 F HN 0.768 nan 8.300 nan 0.000 0.500 88 E N 0.843 120.948 120.200 -0.157 0.000 2.204 88 E HA -0.200 4.151 4.350 0.002 0.000 0.195 88 E C 1.499 178.175 176.600 0.127 0.000 0.990 88 E CA 1.437 57.923 56.400 0.143 0.000 0.821 88 E CB -0.419 29.362 29.700 0.136 0.000 0.750 88 E HN 0.247 nan 8.360 nan 0.000 0.477 89 D N 0.614 121.027 120.400 0.021 0.000 2.149 89 D HA -0.249 4.392 4.640 0.002 0.000 0.194 89 D C 1.854 178.301 176.300 0.244 0.000 1.001 89 D CA 1.797 55.841 54.000 0.073 0.000 0.849 89 D CB -0.533 40.266 40.800 -0.002 0.000 0.939 89 D HN 0.629 nan 8.370 nan 0.000 0.449 90 Q N -0.090 119.875 119.800 0.276 0.000 2.364 90 Q HA -0.090 4.251 4.340 0.002 0.000 0.209 90 Q C 1.964 178.166 176.000 0.337 0.000 0.977 90 Q CA 0.896 56.931 55.803 0.387 0.000 0.885 90 Q CB -0.181 28.724 28.738 0.277 0.000 0.941 90 Q HN 0.335 nan 8.270 nan 0.000 0.464 91 L N -0.187 121.205 121.223 0.281 0.000 2.269 91 L HA 0.118 4.459 4.340 0.002 0.000 0.200 91 L C 2.788 179.732 176.870 0.124 0.000 1.069 91 L CA 0.491 55.456 54.840 0.209 0.000 0.804 91 L CB -0.338 41.864 42.059 0.237 0.000 0.987 91 L HN 0.150 nan 8.230 nan 0.000 0.468 92 R N 1.021 121.584 120.500 0.105 0.000 2.091 92 R HA -0.116 4.225 4.340 0.002 0.000 0.238 92 R C 1.635 177.910 176.300 -0.040 0.000 1.136 92 R CA 1.468 57.588 56.100 0.034 0.000 0.959 92 R CB 0.079 30.393 30.300 0.025 0.000 0.856 92 R HN 0.256 nan 8.270 nan 0.000 0.437 93 R N -0.321 120.119 120.500 -0.100 0.000 2.466 93 R HA 0.134 4.475 4.340 0.002 0.000 0.279 93 R C 1.596 177.651 176.300 -0.407 0.000 0.976 93 R CA -0.250 55.624 56.100 -0.377 0.000 1.081 93 R CB 0.223 30.069 30.300 -0.756 0.000 1.215 93 R HN 0.185 nan 8.270 nan 0.000 0.546 94 R N 1.007 121.483 120.500 -0.040 0.000 2.096 94 R HA -0.159 4.182 4.340 0.002 0.000 0.240 94 R C 1.977 178.308 176.300 0.051 0.000 1.139 94 R CA 2.022 58.190 56.100 0.113 0.000 0.952 94 R CB -0.460 29.912 30.300 0.120 0.000 0.854 94 R HN 0.341 nan 8.270 nan 0.000 0.436 95 G N 0.562 109.353 108.800 -0.015 0.000 2.476 95 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 95 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 95 G C 1.111 176.005 174.900 -0.011 0.000 1.164 95 G CA 1.096 46.193 45.100 -0.005 0.000 0.768 95 G HN 0.485 nan 8.290 nan 0.000 0.560 96 E N -0.023 120.115 120.200 -0.103 0.000 2.077 96 E HA -0.088 4.263 4.350 0.002 0.000 0.193 96 E C 2.288 178.944 176.600 0.094 0.000 0.989 96 E CA 0.779 57.140 56.400 -0.066 0.000 0.800 96 E CB -0.310 29.273 29.700 -0.195 0.000 0.746 96 E HN 0.622 nan 8.360 nan 0.000 0.452 97 F N 0.835 120.883 119.950 0.163 0.000 2.134 97 F HA -0.193 4.336 4.527 0.002 0.000 0.299 97 F C 2.424 178.268 175.800 0.073 0.000 1.097 97 F CA 0.057 58.160 58.000 0.171 0.000 1.264 97 F CB -0.086 39.011 39.000 0.161 0.000 1.001 97 F HN 0.006 nan 8.300 nan 0.000 0.479 98 I N 0.475 121.192 120.570 0.244 0.000 2.208 98 I HA -0.299 3.872 4.170 0.002 0.000 0.245 98 I C 2.300 178.473 176.117 0.093 0.000 1.097 98 I CA 1.634 63.020 61.300 0.144 0.000 1.363 98 I CB -1.335 36.729 38.000 0.108 0.000 1.051 98 I HN 0.318 nan 8.210 nan 0.000 0.413 99 Q N -0.013 119.832 119.800 0.075 0.000 2.084 99 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 99 Q C 2.155 178.155 176.000 -0.001 0.000 0.978 99 Q CA 1.718 57.544 55.803 0.038 0.000 0.844 99 Q CB -0.078 28.679 28.738 0.032 0.000 0.898 99 Q HN 0.367 nan 8.270 nan 0.000 0.426 100 E N 1.067 121.243 120.200 -0.039 0.000 2.047 100 E HA -0.138 4.213 4.350 0.002 0.000 0.191 100 E C 1.677 178.194 176.600 -0.140 0.000 0.987 100 E CA 1.121 57.390 56.400 -0.218 0.000 0.799 100 E CB -0.196 29.102 29.700 -0.670 0.000 0.752 100 E HN 0.334 nan 8.360 nan 0.000 0.449 101 I N 0.187 120.731 120.570 -0.044 0.000 2.286 101 I HA -0.236 3.935 4.170 0.002 0.000 0.248 101 I C 2.710 178.849 176.117 0.036 0.000 1.115 101 I CA 1.284 62.590 61.300 0.011 0.000 1.392 101 I CB -0.313 37.725 38.000 0.064 0.000 1.065 101 I HN 0.108 nan 8.210 nan 0.000 0.418 102 R N 1.395 121.921 120.500 0.043 0.000 2.081 102 R HA -0.208 4.133 4.340 0.002 0.000 0.235 102 R C 2.525 178.843 176.300 0.029 0.000 1.131 102 R CA 1.565 57.696 56.100 0.052 0.000 0.960 102 R CB -0.272 30.061 30.300 0.055 0.000 0.856 102 R HN 0.209 nan 8.270 nan 0.000 0.436 103 R N -0.043 120.462 120.500 0.008 0.000 2.083 103 R HA -0.173 4.168 4.340 0.002 0.000 0.237 103 R C 1.929 178.243 176.300 0.024 0.000 1.137 103 R CA 1.918 58.020 56.100 0.004 0.000 0.951 103 R CB -0.073 30.216 30.300 -0.019 0.000 0.851 103 R HN 0.301 nan 8.270 nan 0.000 0.434 104 Q N 0.464 120.288 119.800 0.040 0.000 2.172 104 Q HA -0.057 4.285 4.340 0.002 0.000 0.200 104 Q C 2.247 178.275 176.000 0.045 0.000 0.964 104 Q CA 0.961 56.855 55.803 0.152 0.000 0.855 104 Q CB -0.119 28.729 28.738 0.183 0.000 0.918 104 Q HN 0.439 nan 8.270 nan 0.000 0.444 105 L N 0.819 122.032 121.223 -0.018 0.000 2.093 105 L HA -0.164 4.177 4.340 0.002 0.000 0.208 105 L C 2.264 179.020 176.870 -0.191 0.000 1.085 105 L CA 0.950 55.722 54.840 -0.112 0.000 0.755 105 L CB -0.285 41.787 42.059 0.022 0.000 0.904 105 L HN 0.179 nan 8.230 nan 0.000 0.435 106 E N 0.328 120.480 120.200 -0.081 0.000 2.051 106 E HA -0.208 4.144 4.350 0.002 0.000 0.192 106 E C 2.301 178.809 176.600 -0.153 0.000 0.991 106 E CA 1.423 57.776 56.400 -0.078 0.000 0.799 106 E CB -0.206 29.483 29.700 -0.017 0.000 0.748 106 E HN 0.470 nan 8.360 nan 0.000 0.449 107 A N 1.157 123.907 122.820 -0.117 0.000 1.902 107 A HA -0.199 4.122 4.320 0.002 0.000 0.217 107 A C 2.562 179.910 177.584 -0.394 0.000 1.181 107 A CA 1.520 53.507 52.037 -0.084 0.000 0.623 107 A CB -1.135 17.973 19.000 0.179 0.000 0.818 107 A HN 0.425 nan 8.150 nan 0.000 0.443 108 C N -0.699 118.039 119.300 -0.937 0.000 2.429 108 C HA -0.148 4.313 4.460 0.002 0.000 0.277 108 C C 2.769 177.267 174.990 -0.819 0.000 1.262 108 C CA 1.693 59.822 59.018 -1.483 0.000 1.733 108 C CB -1.313 25.510 27.740 -1.529 0.000 2.010 108 C HN 0.731 nan 8.230 nan 0.000 0.483 109 Q N -0.236 119.090 119.800 -0.791 0.000 2.135 109 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 109 Q C 2.450 178.288 176.000 -0.271 0.000 0.981 109 Q CA 1.626 57.052 55.803 -0.629 0.000 0.856 109 Q CB -0.095 28.385 28.738 -0.429 0.000 0.902 109 Q HN 0.692 nan 8.270 nan 0.000 0.425 110 R N -0.366 119.996 120.500 -0.230 0.000 2.080 110 R HA -0.035 4.306 4.340 0.002 0.000 0.222 110 R C 2.019 178.246 176.300 -0.122 0.000 1.107 110 R CA 1.288 57.313 56.100 -0.126 0.000 0.980 110 R CB 0.043 30.293 30.300 -0.083 0.000 0.879 110 R HN 0.338 nan 8.270 nan 0.000 0.439 111 E N 0.168 120.273 120.200 -0.159 0.000 2.170 111 E HA -0.029 4.322 4.350 0.002 0.000 0.191 111 E C 0.269 176.769 176.600 -0.167 0.000 0.981 111 E CA 0.507 56.842 56.400 -0.108 0.000 0.830 111 E CB 0.337 30.040 29.700 0.004 0.000 0.775 111 E HN 0.165 nan 8.360 nan 0.000 0.470 112 Q N 0.959 120.580 119.800 -0.297 0.000 2.214 112 Q HA 0.295 4.636 4.340 0.002 0.000 0.251 112 Q C -0.551 175.126 176.000 -0.539 0.000 0.936 112 Q CA -0.232 55.288 55.803 -0.472 0.000 0.894 112 Q CB 1.845 30.137 28.738 -0.743 0.000 1.252 112 Q HN -0.062 nan 8.270 nan 0.000 0.448 113 K N 1.991 122.055 120.400 -0.561 0.000 2.265 113 K HA 0.481 4.802 4.320 0.002 0.000 0.267 113 K C -1.284 175.021 176.600 -0.492 0.000 0.994 113 K CA -0.217 55.855 56.287 -0.357 0.000 0.860 113 K CB 0.535 32.928 32.500 -0.179 0.000 1.099 113 K HN 0.299 nan 8.250 nan 0.000 0.448 114 F N 2.236 122.180 119.950 -0.011 0.000 2.541 114 F HA 0.388 4.916 4.527 0.002 0.000 0.331 114 F C 1.298 177.123 175.800 0.042 0.000 1.057 114 F CA -0.851 57.163 58.000 0.024 0.000 0.975 114 F CB 1.505 40.546 39.000 0.069 0.000 1.246 114 F HN 0.455 nan 8.300 nan 0.000 0.484 115 K N 0.228 120.775 120.400 0.245 0.000 2.296 115 K HA 0.086 4.407 4.320 0.002 0.000 0.200 115 K C 0.101 176.815 176.600 0.190 0.000 1.048 115 K CA 0.604 56.989 56.287 0.164 0.000 0.966 115 K CB 0.155 32.729 32.500 0.124 0.000 0.754 115 K HN 0.443 nan 8.250 nan 0.000 0.466 116 V N -1.623 118.431 119.914 0.233 0.000 3.093 116 V HA 0.348 4.469 4.120 0.002 0.000 0.320 116 V C 0.015 176.241 176.094 0.219 0.000 1.093 116 V CA -1.039 61.395 62.300 0.224 0.000 1.016 116 V CB 1.697 33.646 31.823 0.209 0.000 1.096 116 V HN -0.160 nan 8.190 nan 0.000 0.452 117 T N 2.683 117.350 114.554 0.188 0.000 2.817 117 T HA 0.458 4.809 4.350 0.002 0.000 0.293 117 T C -0.791 174.000 174.700 0.152 0.000 0.964 117 T CA 0.317 62.520 62.100 0.172 0.000 1.085 117 T CB 0.305 69.254 68.868 0.134 0.000 0.921 117 T HN 0.636 nan 8.240 nan 0.000 0.502 118 F N 2.986 122.909 119.950 -0.046 0.000 2.426 118 F HA 0.480 5.008 4.527 0.001 0.000 0.348 118 F C 0.126 175.897 175.800 -0.048 0.000 1.124 118 F CA -0.686 57.222 58.000 -0.154 0.000 1.008 118 F CB 0.799 39.485 39.000 -0.522 0.000 1.139 118 F HN 0.473 nan 8.300 nan 0.000 0.452 119 E N 6.101 126.379 120.200 0.131 0.000 2.265 119 E HA 0.319 4.670 4.350 0.002 0.000 0.262 119 E C -1.549 175.128 176.600 0.128 0.000 0.889 119 E CA -0.717 55.791 56.400 0.180 0.000 0.789 119 E CB 2.041 31.805 29.700 0.106 0.000 1.221 119 E HN 0.489 nan 8.360 nan 0.000 0.414 120 V N 4.358 124.402 119.914 0.216 0.000 2.637 120 V HA 0.027 4.149 4.120 0.002 0.000 0.296 120 V C 0.421 176.589 176.094 0.122 0.000 1.046 120 V CA -0.133 62.283 62.300 0.193 0.000 1.066 120 V CB 1.145 33.084 31.823 0.193 0.000 0.968 120 V HN 0.662 nan 8.190 nan 0.000 0.483 121 Q N 2.487 122.349 119.800 0.103 0.000 2.259 121 Q HA 0.344 4.685 4.340 0.002 0.000 0.246 121 Q C 0.247 176.280 176.000 0.055 0.000 0.920 121 Q CA -0.215 55.624 55.803 0.061 0.000 0.895 121 Q CB 1.537 30.297 28.738 0.035 0.000 1.220 121 Q HN 0.915 nan 8.270 nan 0.000 0.439 122 S N 1.500 117.224 115.700 0.041 0.000 2.565 122 S HA 0.479 4.950 4.470 0.002 0.000 0.276 122 S C -1.789 172.828 174.600 0.029 0.000 1.326 122 S CA -1.029 57.192 58.200 0.035 0.000 1.045 122 S CB -0.112 63.105 63.200 0.028 0.000 0.918 122 S HN 0.338 nan 8.310 nan 0.000 0.505 130 A N 0.975 123.814 122.820 0.031 0.000 2.325 130 A HA 0.519 4.840 4.320 0.002 0.000 0.260 130 A C -0.334 177.276 177.584 0.044 0.000 1.133 130 A CA -0.069 51.990 52.037 0.035 0.000 0.801 130 A CB 0.378 19.391 19.000 0.021 0.000 1.092 130 A HN 0.228 nan 8.150 nan 0.000 0.504 131 L N -0.241 121.012 121.223 0.051 0.000 2.493 131 L HA 0.661 5.002 4.340 0.002 0.000 0.265 131 L C -0.298 176.612 176.870 0.067 0.000 0.954 131 L CA 0.450 55.332 54.840 0.071 0.000 0.844 131 L CB 2.032 44.148 42.059 0.096 0.000 1.302 131 L HN 1.144 nan 8.230 nan 0.000 0.405 132 S N 2.926 118.670 115.700 0.072 0.000 2.579 132 S HA 0.910 5.381 4.470 0.002 0.000 0.272 132 S C -1.017 173.642 174.600 0.098 0.000 1.141 132 S CA -0.628 57.586 58.200 0.023 0.000 0.843 132 S CB 1.666 64.838 63.200 -0.046 0.000 1.122 132 S HN 0.985 nan 8.310 nan 0.000 0.468 133 F N -0.843 119.079 119.950 -0.048 0.000 2.613 133 F HA 0.891 5.419 4.527 0.001 0.000 0.310 133 F C -1.724 173.983 175.800 -0.155 0.000 1.085 133 F CA -1.245 56.654 58.000 -0.169 0.000 0.945 133 F CB 1.068 39.841 39.000 -0.378 0.000 1.298 133 F HN 0.488 nan 8.300 nan 0.000 0.455 134 V N 3.404 123.316 119.914 -0.004 0.000 2.555 134 V HA 0.494 4.615 4.120 0.002 0.000 0.302 134 V C -0.414 175.688 176.094 0.013 0.000 1.038 134 V CA -0.799 61.482 62.300 -0.032 0.000 0.887 134 V CB 1.812 33.621 31.823 -0.023 0.000 0.991 134 V HN 0.763 nan 8.190 nan 0.000 0.434 135 L N 4.748 126.029 121.223 0.096 0.000 2.287 135 L HA 0.733 5.074 4.340 0.002 0.000 0.287 135 L C 0.042 177.064 176.870 0.254 0.000 1.022 135 L CA -0.018 54.903 54.840 0.134 0.000 0.814 135 L CB 1.837 44.008 42.059 0.187 0.000 1.217 135 L HN 0.854 nan 8.230 nan 0.000 0.420 136 S N 0.974 116.818 115.700 0.241 0.000 2.588 136 S HA 0.599 5.070 4.470 0.002 0.000 0.275 136 S C -0.695 174.050 174.600 0.241 0.000 1.130 136 S CA -0.778 57.563 58.200 0.235 0.000 0.855 136 S CB 2.106 65.358 63.200 0.087 0.000 1.116 136 S HN 0.408 nan 8.310 nan 0.000 0.472 137 S N 1.989 117.738 115.700 0.082 0.000 2.539 137 S HA 0.470 4.942 4.470 0.002 0.000 0.235 137 S C -2.008 172.563 174.600 -0.049 0.000 1.326 137 S CA -1.639 56.590 58.200 0.049 0.000 1.183 137 S CB 1.071 64.286 63.200 0.024 0.000 1.073 137 S HN 0.607 nan 8.310 nan 0.000 0.480 138 P HA -0.098 nan 4.420 nan 0.000 0.225 138 P C 0.765 178.049 177.300 -0.027 0.000 1.148 138 P CA 0.848 63.935 63.100 -0.022 0.000 0.779 138 P CB 0.319 32.022 31.700 0.004 0.000 0.780 139 Q N 0.114 119.905 119.800 -0.015 0.000 2.049 139 Q HA 0.010 4.351 4.340 0.002 0.000 0.198 139 Q C 2.259 178.237 176.000 -0.037 0.000 0.971 139 Q CA 1.328 57.123 55.803 -0.012 0.000 0.833 139 Q CB -0.929 27.816 28.738 0.012 0.000 0.896 139 Q HN 0.288 nan 8.270 nan 0.000 0.434 140 L N -0.033 121.148 121.223 -0.069 0.000 2.567 140 L HA 0.104 4.445 4.340 0.002 0.000 0.225 140 L C -0.072 176.706 176.870 -0.153 0.000 1.119 140 L CA 0.005 54.781 54.840 -0.107 0.000 0.871 140 L CB -0.113 41.864 42.059 -0.136 0.000 1.036 140 L HN 0.262 nan 8.230 nan 0.000 0.459 141 Q N 0.808 120.517 119.800 -0.153 0.000 2.463 141 Q HA -0.174 4.167 4.340 0.002 0.000 0.299 141 Q C -0.591 175.268 176.000 -0.236 0.000 1.353 141 Q CA 0.417 56.130 55.803 -0.150 0.000 0.828 141 Q CB -1.078 27.602 28.738 -0.097 0.000 1.157 141 Q HN 0.457 nan 8.270 nan 0.000 0.436 142 Q N 0.751 120.304 119.800 -0.412 0.000 2.356 142 Q HA 0.556 4.897 4.340 0.002 0.000 0.270 142 Q C -0.154 175.450 176.000 -0.659 0.000 1.058 142 Q CA -0.188 55.206 55.803 -0.680 0.000 0.802 142 Q CB 2.173 30.125 28.738 -1.309 0.000 1.303 142 Q HN 0.454 nan 8.270 nan 0.000 0.444 143 E N -0.551 119.452 120.200 -0.328 0.000 2.390 143 E HA 0.642 4.993 4.350 0.002 0.000 0.280 143 E C -1.536 175.097 176.600 0.054 0.000 0.992 143 E CA -0.911 55.481 56.400 -0.014 0.000 0.790 143 E CB 1.908 31.585 29.700 -0.037 0.000 1.248 143 E HN 0.209 nan 8.360 nan 0.000 0.447 144 V N 1.054 121.015 119.914 0.078 0.000 2.577 144 V HA 0.430 4.551 4.120 0.002 0.000 0.303 144 V C -1.350 174.532 176.094 -0.354 0.000 1.042 144 V CA -0.404 61.781 62.300 -0.191 0.000 0.872 144 V CB 1.664 33.299 31.823 -0.313 0.000 0.998 144 V HN 0.837 nan 8.190 nan 0.000 0.423 145 E N 5.638 125.595 120.200 -0.405 0.000 2.134 145 E HA 0.456 4.807 4.350 0.002 0.000 0.278 145 E C -1.580 174.689 176.600 -0.551 0.000 0.959 145 E CA -0.577 55.600 56.400 -0.370 0.000 0.783 145 E CB 0.973 30.544 29.700 -0.215 0.000 1.095 145 E HN 0.616 nan 8.360 nan 0.000 0.399 146 F N 3.194 122.801 119.950 -0.571 0.000 2.405 146 F HA 0.184 4.712 4.527 0.001 0.000 0.355 146 F C 0.393 175.923 175.800 -0.450 0.000 1.121 146 F CA -0.752 56.892 58.000 -0.593 0.000 1.112 146 F CB 1.076 39.470 39.000 -1.010 0.000 1.126 146 F HN 0.417 nan 8.300 nan 0.000 0.481 147 D N 3.414 123.754 120.400 -0.100 0.000 2.316 147 D HA 0.236 4.877 4.640 0.002 0.000 0.245 147 D C -0.752 175.543 176.300 -0.007 0.000 1.171 147 D CA -0.139 53.827 54.000 -0.056 0.000 0.856 147 D CB 1.103 41.873 40.800 -0.050 0.000 1.090 147 D HN 0.164 nan 8.370 nan 0.000 0.476 148 V N 5.806 125.734 119.914 0.024 0.000 2.427 148 V HA 0.194 4.315 4.120 0.002 0.000 0.268 148 V C 0.300 176.415 176.094 0.034 0.000 1.046 148 V CA -0.338 61.998 62.300 0.060 0.000 0.970 148 V CB 0.489 32.391 31.823 0.132 0.000 1.001 148 V HN 0.438 nan 8.190 nan 0.000 0.476 149 L N 7.902 129.122 121.223 -0.004 0.000 2.318 149 L HA 0.454 4.795 4.340 0.002 0.000 0.277 149 L C -2.601 174.222 176.870 -0.077 0.000 1.008 149 L CA -1.784 53.040 54.840 -0.026 0.000 0.846 149 L CB 1.841 43.870 42.059 -0.049 0.000 1.220 149 L HN 0.399 nan 8.230 nan 0.000 0.423 150 P HA 0.311 nan 4.420 nan 0.000 0.276 150 P C -0.830 176.414 177.300 -0.094 0.000 1.230 150 P CA -0.064 62.998 63.100 -0.063 0.000 0.776 150 P CB 1.374 33.121 31.700 0.078 0.000 0.888 151 A N 3.312 125.998 122.820 -0.223 0.000 2.549 151 A HA 0.563 4.884 4.320 0.002 0.000 0.297 151 A C -1.192 176.341 177.584 -0.086 0.000 1.061 151 A CA -0.582 51.359 52.037 -0.159 0.000 0.690 151 A CB 0.701 19.496 19.000 -0.341 0.000 1.287 151 A HN 0.420 nan 8.150 nan 0.000 0.402 152 F N 1.750 121.620 119.950 -0.133 0.000 2.529 152 F HA 0.335 4.863 4.527 0.002 0.000 0.365 152 F C 0.397 176.165 175.800 -0.054 0.000 1.102 152 F CA -0.294 57.603 58.000 -0.172 0.000 1.271 152 F CB 0.699 39.491 39.000 -0.347 0.000 1.120 152 F HN 0.568 nan 8.300 nan 0.000 0.579 153 D N 5.406 125.417 120.400 -0.649 0.000 2.551 153 D HA 0.232 4.873 4.640 0.002 0.000 0.223 153 D C 0.968 176.527 176.300 -1.235 0.000 1.144 153 D CA 0.482 54.134 54.000 -0.580 0.000 1.025 153 D CB 0.352 40.967 40.800 -0.309 0.000 1.085 153 D HN 0.684 nan 8.370 nan 0.000 0.506 154 A N 3.209 125.307 122.820 -1.203 0.000 1.933 154 A HA -0.114 4.207 4.320 0.002 0.000 0.218 154 A C 2.174 179.509 177.584 -0.415 0.000 1.175 154 A CA 0.805 52.310 52.037 -0.886 0.000 0.628 154 A CB -0.258 18.516 19.000 -0.376 0.000 0.814 154 A HN 0.604 nan 8.150 nan 0.000 0.444 155 L N -1.496 119.507 121.223 -0.368 0.000 2.240 155 L HA 0.181 4.522 4.340 0.002 0.000 0.211 155 L C 1.733 178.527 176.870 -0.127 0.000 1.106 155 L CA 0.395 55.122 54.840 -0.187 0.000 0.793 155 L CB -1.066 40.875 42.059 -0.197 0.000 0.927 155 L HN 0.653 nan 8.230 nan 0.000 0.446 156 G N 0.207 108.874 108.800 -0.221 0.000 2.569 156 G HA2 -0.323 3.639 3.960 0.002 0.000 0.259 156 G HA3 -0.323 3.639 3.960 0.002 0.000 0.259 156 G C -0.204 174.649 174.900 -0.079 0.000 1.263 156 G CA -0.381 44.632 45.100 -0.144 0.000 0.928 156 G HN 0.324 nan 8.290 nan 0.000 0.572 157 Q N -0.313 119.466 119.800 -0.035 0.000 2.300 157 Q HA 0.341 4.682 4.340 0.002 0.000 0.262 157 Q C -0.513 175.531 176.000 0.073 0.000 1.109 157 Q CA 0.089 55.888 55.803 -0.007 0.000 0.905 157 Q CB 0.664 29.385 28.738 -0.028 0.000 1.280 157 Q HN 0.487 nan 8.270 nan 0.000 0.426 158 W N 3.384 124.631 121.300 -0.087 0.000 2.478 158 W HA 0.274 4.935 4.660 0.002 0.000 0.318 158 W C -0.826 175.696 176.519 0.006 0.000 1.062 158 W CA -0.484 56.841 57.345 -0.033 0.000 1.210 158 W CB 1.427 30.863 29.460 -0.041 0.000 1.325 158 W HN 0.255 nan 8.180 nan 0.000 0.496 159 T N 8.424 122.501 114.554 -0.795 0.000 2.749 159 T HA 0.311 4.662 4.350 0.002 0.000 0.287 159 T C -2.434 171.533 174.700 -1.221 0.000 0.970 159 T CA -1.209 60.453 62.100 -0.729 0.000 0.980 159 T CB 1.140 69.813 68.868 -0.324 0.000 0.924 159 T HN 0.140 nan 8.240 nan 0.000 0.456 160 P HA 0.266 nan 4.420 nan 0.000 0.267 160 P C 1.057 178.169 177.300 -0.314 0.000 1.200 160 P CA 0.849 63.436 63.100 -0.856 0.000 0.772 160 P CB 0.399 31.909 31.700 -0.317 0.000 0.855 161 G N 0.398 109.118 108.800 -0.134 0.000 2.201 161 G HA2 -0.175 3.786 3.960 0.002 0.000 0.212 161 G HA3 -0.175 3.786 3.960 0.002 0.000 0.212 161 G C -0.606 173.941 174.900 -0.589 0.000 0.994 161 G CA -0.467 44.443 45.100 -0.317 0.000 0.644 161 G HN 0.456 nan 8.290 nan 0.000 0.508 162 Y N 0.576 120.929 120.300 0.089 0.000 2.457 162 Y HA 0.602 5.153 4.550 0.002 0.000 0.343 162 Y C 0.418 176.574 175.900 0.427 0.000 0.994 162 Y CA -1.194 57.010 58.100 0.174 0.000 1.031 162 Y CB 1.362 39.866 38.460 0.074 0.000 1.246 162 Y HN -0.002 nan 8.280 nan 0.000 0.449 163 K N 4.501 125.194 120.400 0.488 0.000 2.382 163 K HA 0.171 4.492 4.320 0.002 0.000 0.275 163 K C -2.313 174.600 176.600 0.522 0.000 1.009 163 K CA -1.410 55.182 56.287 0.507 0.000 0.970 163 K CB 0.153 32.859 32.500 0.343 0.000 0.934 163 K HN 0.360 nan 8.250 nan 0.000 0.479 164 P HA -0.075 nan 4.420 nan 0.000 0.272 164 P C -0.596 176.840 177.300 0.227 0.000 1.240 164 P CA -0.359 62.933 63.100 0.321 0.000 0.791 164 P CB 0.436 32.164 31.700 0.047 0.000 0.978 165 N N 2.510 121.307 118.700 0.162 0.000 2.411 165 N HA -0.023 4.718 4.740 0.002 0.000 0.265 165 N C -1.157 174.421 175.510 0.114 0.000 1.266 165 N CA -1.320 51.809 53.050 0.132 0.000 0.889 165 N CB 0.167 38.713 38.487 0.097 0.000 1.069 165 N HN 0.246 nan 8.380 nan 0.000 0.476 166 P HA -0.133 nan 4.420 nan 0.000 0.223 166 P C 0.441 177.836 177.300 0.158 0.000 1.144 166 P CA 1.132 64.364 63.100 0.220 0.000 0.783 166 P CB 0.367 32.195 31.700 0.214 0.000 0.771 167 E N -0.075 120.193 120.200 0.113 0.000 2.160 167 E HA -0.138 4.213 4.350 0.002 0.000 0.195 167 E C 2.095 178.763 176.600 0.113 0.000 0.991 167 E CA 0.795 57.258 56.400 0.104 0.000 0.810 167 E CB -0.531 29.221 29.700 0.087 0.000 0.742 167 E HN 0.335 nan 8.360 nan 0.000 0.466 168 I N 0.062 120.675 120.570 0.073 0.000 2.226 168 I HA -0.292 3.879 4.170 0.002 0.000 0.245 168 I C 1.913 178.109 176.117 0.132 0.000 1.100 168 I CA 1.365 62.718 61.300 0.088 0.000 1.374 168 I CB -0.281 37.698 38.000 -0.034 0.000 1.057 168 I HN 0.134 nan 8.210 nan 0.000 0.413 169 Y N -0.407 119.970 120.300 0.127 0.000 2.314 169 Y HA -0.149 4.402 4.550 0.002 0.000 0.293 169 Y C 2.546 178.443 175.900 -0.005 0.000 1.129 169 Y CA 0.393 58.492 58.100 -0.002 0.000 1.201 169 Y CB -0.176 38.220 38.460 -0.106 0.000 0.999 169 Y HN -0.091 nan 8.280 nan 0.000 0.541 170 V N 0.271 120.294 119.914 0.181 0.000 2.295 170 V HA -0.352 3.769 4.120 0.002 0.000 0.246 170 V C 2.329 178.493 176.094 0.116 0.000 1.049 170 V CA 2.170 64.536 62.300 0.111 0.000 1.024 170 V CB -0.626 31.254 31.823 0.096 0.000 0.648 170 V HN 0.449 nan 8.190 nan 0.000 0.447 171 Q N -0.550 119.351 119.800 0.168 0.000 2.050 171 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 171 Q C 2.292 178.425 176.000 0.221 0.000 0.980 171 Q CA 2.202 58.131 55.803 0.211 0.000 0.840 171 Q CB -0.196 28.717 28.738 0.291 0.000 0.898 171 Q HN 0.576 nan 8.270 nan 0.000 0.424 172 L N 0.655 121.988 121.223 0.183 0.000 1.989 172 L HA -0.184 4.157 4.340 0.002 0.000 0.211 172 L C 2.127 178.945 176.870 -0.085 0.000 1.071 172 L CA 1.692 56.418 54.840 -0.189 0.000 0.749 172 L CB -0.443 41.491 42.059 -0.207 0.000 0.890 172 L HN 0.301 nan 8.230 nan 0.000 0.431 173 I N -0.523 120.038 120.570 -0.016 0.000 2.163 173 I HA -0.338 3.833 4.170 0.002 0.000 0.243 173 I C 2.486 178.605 176.117 0.004 0.000 1.085 173 I CA 1.579 62.863 61.300 -0.027 0.000 1.347 173 I CB -0.400 37.573 38.000 -0.045 0.000 1.044 173 I HN 0.280 nan 8.210 nan 0.000 0.408 174 K N 0.335 120.752 120.400 0.030 0.000 2.063 174 K HA -0.253 4.068 4.320 0.002 0.000 0.208 174 K C 2.107 178.736 176.600 0.049 0.000 1.048 174 K CA 1.679 57.990 56.287 0.039 0.000 0.928 174 K CB -0.198 32.333 32.500 0.051 0.000 0.713 174 K HN 0.336 nan 8.250 nan 0.000 0.442 175 E N 0.349 120.588 120.200 0.065 0.000 2.072 175 E HA -0.162 4.189 4.350 0.002 0.000 0.190 175 E C 1.994 178.663 176.600 0.116 0.000 0.982 175 E CA 1.011 57.463 56.400 0.087 0.000 0.803 175 E CB 0.067 29.831 29.700 0.107 0.000 0.755 175 E HN 0.308 nan 8.360 nan 0.000 0.453 176 C N 0.736 120.101 119.300 0.109 0.000 2.425 176 C HA -0.057 4.404 4.460 0.002 0.000 0.277 176 C C 2.508 177.543 174.990 0.075 0.000 1.280 176 C CA 0.606 59.707 59.018 0.139 0.000 1.744 176 C CB -0.625 27.168 27.740 0.088 0.000 1.989 176 C HN 0.326 nan 8.230 nan 0.000 0.491 177 K N 1.887 122.313 120.400 0.042 0.000 2.057 177 K HA -0.092 4.229 4.320 0.002 0.000 0.206 177 K C 2.362 178.983 176.600 0.035 0.000 1.050 177 K CA 1.858 58.160 56.287 0.025 0.000 0.935 177 K CB -0.463 32.044 32.500 0.011 0.000 0.715 177 K HN 0.642 nan 8.250 nan 0.000 0.439 178 S N 0.020 115.748 115.700 0.046 0.000 2.423 178 S HA -0.100 4.371 4.470 0.002 0.000 0.231 178 S C 1.733 176.366 174.600 0.055 0.000 1.014 178 S CA 0.799 59.026 58.200 0.045 0.000 0.965 178 S CB -0.137 63.091 63.200 0.046 0.000 0.785 178 S HN 0.228 nan 8.310 nan 0.000 0.495 179 R N 0.523 121.070 120.500 0.078 0.000 2.334 179 R HA 0.317 4.658 4.340 0.002 0.000 0.212 179 R C 1.195 177.534 176.300 0.065 0.000 0.897 179 R CA 0.339 56.492 56.100 0.087 0.000 1.056 179 R CB 0.079 30.468 30.300 0.148 0.000 1.046 179 R HN 0.514 nan 8.270 nan 0.000 0.513 180 G N 2.409 111.239 108.800 0.050 0.000 2.246 180 G HA2 -0.297 3.664 3.960 0.002 0.000 0.273 180 G HA3 -0.297 3.664 3.960 0.002 0.000 0.273 180 G C 0.156 175.065 174.900 0.013 0.000 1.055 180 G CA 0.297 45.413 45.100 0.025 0.000 0.851 180 G HN 0.298 nan 8.290 nan 0.000 0.500 181 K N -0.150 120.267 120.400 0.028 0.000 2.896 181 K HA 0.207 4.528 4.320 0.002 0.000 0.210 181 K C 0.224 176.778 176.600 -0.077 0.000 1.116 181 K CA -0.459 55.802 56.287 -0.044 0.000 1.050 181 K CB 0.661 33.136 32.500 -0.042 0.000 0.812 181 K HN 0.448 nan 8.250 nan 0.000 0.462 182 E N 0.345 120.524 120.200 -0.034 0.000 2.452 182 E HA 0.045 4.396 4.350 0.002 0.000 0.261 182 E C 1.191 177.752 176.600 -0.065 0.000 0.987 182 E CA 1.182 57.559 56.400 -0.037 0.000 0.926 182 E CB 0.335 30.012 29.700 -0.037 0.000 0.934 182 E HN 0.465 nan 8.360 nan 0.000 0.452 183 G N 2.707 111.478 108.800 -0.049 0.000 2.184 183 G HA2 -0.345 3.616 3.960 0.002 0.000 0.264 183 G HA3 -0.345 3.616 3.960 0.002 0.000 0.264 183 G C 0.849 175.693 174.900 -0.094 0.000 0.975 183 G CA 0.322 45.403 45.100 -0.032 0.000 0.642 183 G HN 0.523 nan 8.290 nan 0.000 0.536 184 E N -0.699 119.332 120.200 -0.282 0.000 2.435 184 E HA 0.195 4.546 4.350 0.002 0.000 0.195 184 E C 1.119 177.354 176.600 -0.609 0.000 1.029 184 E CA 0.363 56.454 56.400 -0.515 0.000 0.865 184 E CB -0.060 29.166 29.700 -0.790 0.000 0.833 184 E HN 0.669 nan 8.360 nan 0.000 0.510 185 F N -0.288 119.729 119.950 0.111 0.000 2.735 185 F HA 0.201 4.729 4.527 0.002 0.000 0.304 185 F C 1.762 177.712 175.800 0.250 0.000 1.119 185 F CA -0.301 57.808 58.000 0.181 0.000 1.280 185 F CB 0.558 39.674 39.000 0.195 0.000 0.994 185 F HN -0.191 nan 8.300 nan 0.000 0.520 186 S N -0.091 115.792 115.700 0.305 0.000 2.400 186 S HA -0.222 4.249 4.470 0.002 0.000 0.232 186 S C 2.383 177.152 174.600 0.281 0.000 1.025 186 S CA 2.051 60.461 58.200 0.350 0.000 0.993 186 S CB -0.586 62.733 63.200 0.200 0.000 0.808 186 S HN 0.631 nan 8.310 nan 0.000 0.478 187 T N -0.347 114.301 114.554 0.156 0.000 2.849 187 T HA -0.148 4.203 4.350 0.002 0.000 0.270 187 T C 1.806 176.519 174.700 0.021 0.000 1.066 187 T CA 1.375 63.502 62.100 0.047 0.000 1.130 187 T CB -1.195 67.660 68.868 -0.022 0.000 0.864 187 T HN 0.463 nan 8.240 nan 0.000 0.481 188 C N 0.453 119.762 119.300 0.014 0.000 2.437 188 C HA 0.191 4.652 4.460 0.002 0.000 0.283 188 C C 1.384 176.114 174.990 -0.435 0.000 1.424 188 C CA -0.102 58.802 59.018 -0.190 0.000 1.782 188 C CB -1.772 25.737 27.740 -0.385 0.000 1.833 188 C HN 0.605 nan 8.230 nan 0.000 0.532 189 F N 0.070 120.130 119.950 0.183 0.000 2.791 189 F HA 0.131 4.659 4.527 0.002 0.000 0.308 189 F C 1.785 177.567 175.800 -0.031 0.000 1.138 189 F CA -0.117 57.897 58.000 0.024 0.000 1.294 189 F CB -0.851 38.169 39.000 0.034 0.000 0.975 189 F HN -0.042 nan 8.300 nan 0.000 0.512 190 T N -0.349 114.306 114.554 0.167 0.000 2.737 190 T HA -0.223 4.128 4.350 0.002 0.000 0.269 190 T C 1.822 176.549 174.700 0.046 0.000 1.040 190 T CA 1.781 63.946 62.100 0.108 0.000 1.142 190 T CB -0.130 68.846 68.868 0.181 0.000 0.861 190 T HN 0.412 nan 8.240 nan 0.000 0.456 191 E N 0.601 120.805 120.200 0.007 0.000 2.160 191 E HA -0.074 4.277 4.350 0.002 0.000 0.195 191 E C 2.126 178.631 176.600 -0.157 0.000 0.991 191 E CA 0.858 57.231 56.400 -0.045 0.000 0.810 191 E CB -0.269 29.377 29.700 -0.090 0.000 0.742 191 E HN 0.474 nan 8.360 nan 0.000 0.466 192 L N 0.463 121.443 121.223 -0.406 0.000 2.131 192 L HA -0.156 4.185 4.340 0.002 0.000 0.206 192 L C 2.453 179.130 176.870 -0.322 0.000 1.087 192 L CA 0.952 55.338 54.840 -0.758 0.000 0.767 192 L CB -0.459 40.911 42.059 -1.148 0.000 0.917 192 L HN 0.112 nan 8.230 nan 0.000 0.441 193 Q N -0.225 119.501 119.800 -0.123 0.000 2.084 193 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 193 Q C 2.389 178.470 176.000 0.134 0.000 0.978 193 Q CA 1.124 56.949 55.803 0.037 0.000 0.844 193 Q CB -0.086 28.597 28.738 -0.093 0.000 0.898 193 Q HN 0.342 nan 8.270 nan 0.000 0.426 194 R N 0.684 121.231 120.500 0.079 0.000 2.090 194 R HA -0.098 4.243 4.340 0.002 0.000 0.228 194 R C 1.696 178.098 176.300 0.169 0.000 1.110 194 R CA 1.438 57.607 56.100 0.116 0.000 0.973 194 R CB -0.589 29.767 30.300 0.093 0.000 0.869 194 R HN 0.376 nan 8.270 nan 0.000 0.440 195 D N -0.066 120.459 120.400 0.207 0.000 2.144 195 D HA -0.181 4.460 4.640 0.002 0.000 0.199 195 D C 1.676 178.173 176.300 0.328 0.000 0.984 195 D CA 0.751 54.932 54.000 0.302 0.000 0.834 195 D CB -0.119 40.972 40.800 0.485 0.000 0.955 195 D HN 0.114 nan 8.370 nan 0.000 0.465 196 F N 0.352 120.439 119.950 0.229 0.000 2.202 196 F HA -0.019 4.509 4.527 0.002 0.000 0.301 196 F C 1.614 177.447 175.800 0.056 0.000 1.082 196 F CA 1.237 59.344 58.000 0.179 0.000 1.313 196 F CB 0.088 39.186 39.000 0.164 0.000 1.024 196 F HN 0.040 nan 8.300 nan 0.000 0.495 197 L N -0.922 120.382 121.223 0.135 0.000 2.590 197 L HA 0.146 4.487 4.340 0.002 0.000 0.227 197 L C 2.298 179.166 176.870 -0.004 0.000 1.099 197 L CA 0.120 54.974 54.840 0.023 0.000 0.872 197 L CB -0.375 41.766 42.059 0.136 0.000 1.088 197 L HN -0.019 nan 8.230 nan 0.000 0.479 198 R N 0.810 121.332 120.500 0.037 0.000 2.075 198 R HA -0.073 4.268 4.340 0.002 0.000 0.226 198 R C 1.700 177.997 176.300 -0.005 0.000 1.114 198 R CA 0.988 57.105 56.100 0.029 0.000 0.972 198 R CB -0.023 30.318 30.300 0.068 0.000 0.869 198 R HN 0.229 nan 8.270 nan 0.000 0.437 199 N N 1.150 119.842 118.700 -0.013 0.000 2.413 199 N HA -0.042 4.699 4.740 0.002 0.000 0.207 199 N C -0.685 174.779 175.510 -0.077 0.000 1.206 199 N CA 0.018 53.051 53.050 -0.029 0.000 0.832 199 N CB 0.237 38.720 38.487 -0.007 0.000 1.037 199 N HN 0.092 nan 8.380 nan 0.000 0.467 200 R N 0.888 121.316 120.500 -0.121 0.000 2.528 200 R HA 0.391 4.732 4.340 0.002 0.000 0.271 200 R C -2.254 173.942 176.300 -0.174 0.000 1.056 200 R CA -1.865 54.111 56.100 -0.208 0.000 1.117 200 R CB -0.451 29.674 30.300 -0.291 0.000 1.085 200 R HN 0.079 nan 8.270 nan 0.000 0.530 201 P HA 0.046 nan 4.420 nan 0.000 0.267 201 P C 0.492 177.731 177.300 -0.102 0.000 1.200 201 P CA 0.235 63.266 63.100 -0.116 0.000 0.772 201 P CB 0.479 32.132 31.700 -0.077 0.000 0.855 202 T N 1.608 116.134 114.554 -0.047 0.000 2.699 202 T HA -0.229 4.122 4.350 0.002 0.000 0.268 202 T C 1.651 176.330 174.700 -0.036 0.000 1.036 202 T CA 1.738 63.816 62.100 -0.037 0.000 1.147 202 T CB -0.350 68.503 68.868 -0.025 0.000 0.862 202 T HN 0.436 nan 8.240 nan 0.000 0.446 203 K N 0.591 120.967 120.400 -0.040 0.000 2.097 203 K HA -0.032 4.289 4.320 0.002 0.000 0.206 203 K C 2.031 178.698 176.600 0.112 0.000 1.049 203 K CA 0.805 57.043 56.287 -0.081 0.000 0.933 203 K CB -0.463 31.844 32.500 -0.322 0.000 0.717 203 K HN 0.201 nan 8.250 nan 0.000 0.442 204 L N 1.138 122.418 121.223 0.096 0.000 2.056 204 L HA -0.075 4.266 4.340 0.002 0.000 0.207 204 L C 1.543 178.403 176.870 -0.017 0.000 1.078 204 L CA 1.784 56.602 54.840 -0.037 0.000 0.749 204 L CB -0.366 41.288 42.059 -0.674 0.000 0.901 204 L HN 0.069 nan 8.230 nan 0.000 0.433 205 K N -0.839 119.531 120.400 -0.049 0.000 2.097 205 K HA -0.102 4.219 4.320 0.002 0.000 0.206 205 K C 2.048 178.669 176.600 0.036 0.000 1.049 205 K CA 1.511 57.791 56.287 -0.012 0.000 0.933 205 K CB -0.203 32.285 32.500 -0.021 0.000 0.717 205 K HN 0.327 nan 8.250 nan 0.000 0.442 206 S N 1.318 117.043 115.700 0.042 0.000 2.387 206 S HA -0.091 4.380 4.470 0.002 0.000 0.226 206 S C 1.787 176.445 174.600 0.097 0.000 1.026 206 S CA 0.688 58.921 58.200 0.054 0.000 0.972 206 S CB -0.138 63.076 63.200 0.024 0.000 0.814 206 S HN 0.176 nan 8.310 nan 0.000 0.477 207 L N 2.014 123.331 121.223 0.156 0.000 2.046 207 L HA 0.053 4.394 4.340 0.002 0.000 0.208 207 L C 1.842 178.815 176.870 0.171 0.000 1.077 207 L CA 1.528 56.492 54.840 0.207 0.000 0.747 207 L CB -0.539 41.737 42.059 0.362 0.000 0.896 207 L HN 0.268 nan 8.230 nan 0.000 0.432 208 I N -0.786 119.871 120.570 0.146 0.000 2.226 208 I HA -0.305 3.866 4.170 0.002 0.000 0.245 208 I C 2.613 178.816 176.117 0.145 0.000 1.100 208 I CA 1.186 62.572 61.300 0.144 0.000 1.374 208 I CB -0.325 37.739 38.000 0.107 0.000 1.057 208 I HN 0.246 nan 8.210 nan 0.000 0.413 209 R N 0.184 120.756 120.500 0.120 0.000 2.091 209 R HA -0.209 4.132 4.340 0.002 0.000 0.238 209 R C 2.292 178.692 176.300 0.167 0.000 1.136 209 R CA 1.390 57.565 56.100 0.124 0.000 0.959 209 R CB -0.543 29.810 30.300 0.088 0.000 0.856 209 R HN 0.246 nan 8.270 nan 0.000 0.437 210 L N 0.652 121.960 121.223 0.141 0.000 2.017 210 L HA -0.139 4.202 4.340 0.002 0.000 0.208 210 L C 2.061 179.025 176.870 0.157 0.000 1.073 210 L CA 1.607 56.513 54.840 0.111 0.000 0.745 210 L CB -0.356 41.665 42.059 -0.063 0.000 0.894 210 L HN -0.094 nan 8.230 nan 0.000 0.432 211 V N -0.287 119.754 119.914 0.211 0.000 2.407 211 V HA -0.297 3.824 4.120 0.002 0.000 0.248 211 V C 2.600 178.935 176.094 0.402 0.000 1.055 211 V CA 2.019 64.547 62.300 0.381 0.000 1.049 211 V CB -0.686 31.347 31.823 0.350 0.000 0.662 211 V HN 0.462 nan 8.190 nan 0.000 0.455 212 K N -0.674 119.895 120.400 0.283 0.000 2.057 212 K HA -0.230 4.091 4.320 0.002 0.000 0.207 212 K C 2.242 179.016 176.600 0.290 0.000 1.049 212 K CA 1.829 58.266 56.287 0.251 0.000 0.931 212 K CB -0.305 32.303 32.500 0.181 0.000 0.714 212 K HN 0.556 nan 8.250 nan 0.000 0.440 213 H N -0.503 118.681 119.070 0.190 0.000 2.357 213 H HA -0.176 4.382 4.556 0.002 0.000 0.301 213 H C 1.799 177.203 175.328 0.127 0.000 1.082 213 H CA 1.864 58.011 56.048 0.165 0.000 1.342 213 H CB -0.279 29.613 29.762 0.217 0.000 1.389 213 H HN 0.365 nan 8.280 nan 0.000 0.511 214 W N 0.384 121.615 121.300 -0.116 0.000 2.335 214 W HA -0.281 4.380 4.660 0.001 0.000 0.311 214 W C 2.016 178.378 176.519 -0.262 0.000 1.213 214 W CA 2.115 59.245 57.345 -0.357 0.000 1.274 214 W CB -1.179 28.149 29.460 -0.221 0.000 1.148 214 W HN 0.292 nan 8.180 nan 0.000 0.498 215 Y N 1.455 121.548 120.300 -0.345 0.000 2.128 215 Y HA -0.338 4.213 4.550 0.002 0.000 0.284 215 Y C 2.542 178.181 175.900 -0.435 0.000 1.154 215 Y CA 2.805 60.583 58.100 -0.537 0.000 1.149 215 Y CB -0.852 37.507 38.460 -0.169 0.000 0.976 215 Y HN -0.032 nan 8.280 nan 0.000 0.505 216 Q N -0.463 119.210 119.800 -0.210 0.000 2.124 216 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 216 Q C 2.231 178.029 176.000 -0.337 0.000 0.977 216 Q CA 2.036 57.696 55.803 -0.238 0.000 0.850 216 Q CB -0.884 27.842 28.738 -0.021 0.000 0.901 216 Q HN 0.512 nan 8.270 nan 0.000 0.429 217 T N 0.373 114.682 114.554 -0.409 0.000 2.821 217 T HA -0.119 4.232 4.350 0.002 0.000 0.267 217 T C 2.021 176.536 174.700 -0.307 0.000 1.046 217 T CA 1.124 63.036 62.100 -0.313 0.000 1.139 217 T CB -0.291 68.422 68.868 -0.257 0.000 0.871 217 T HN 0.343 nan 8.240 nan 0.000 0.454 218 C N 1.534 120.501 119.300 -0.555 0.000 2.432 218 C HA 0.022 4.483 4.460 0.002 0.000 0.280 218 C C 2.562 177.347 174.990 -0.341 0.000 1.353 218 C CA 0.256 58.994 59.018 -0.468 0.000 1.766 218 C CB -0.804 26.472 27.740 -0.775 0.000 1.924 218 C HN 0.574 nan 8.230 nan 0.000 0.509 219 K N 0.931 121.071 120.400 -0.433 0.000 2.283 219 K HA -0.113 4.208 4.320 0.002 0.000 0.202 219 K C 1.807 178.287 176.600 -0.201 0.000 1.048 219 K CA 0.929 57.022 56.287 -0.324 0.000 0.948 219 K CB -0.123 32.167 32.500 -0.350 0.000 0.742 219 K HN 0.552 nan 8.250 nan 0.000 0.458 220 K N -0.013 120.280 120.400 -0.179 0.000 2.442 220 K HA -0.046 4.275 4.320 0.002 0.000 0.198 220 K C 1.373 177.889 176.600 -0.140 0.000 1.042 220 K CA 0.998 57.210 56.287 -0.126 0.000 0.958 220 K CB 0.231 32.678 32.500 -0.088 0.000 0.766 220 K HN 0.091 nan 8.250 nan 0.000 0.474 221 T N -1.136 113.299 114.554 -0.199 0.000 3.026 221 T HA 0.071 4.422 4.350 0.002 0.000 0.245 221 T C 1.074 175.494 174.700 -0.466 0.000 1.004 221 T CA 0.316 62.220 62.100 -0.327 0.000 1.069 221 T CB 0.213 68.834 68.868 -0.411 0.000 1.005 221 T HN 0.210 nan 8.240 nan 0.000 0.472 222 H N 0.257 119.249 119.070 -0.130 0.000 2.755 222 H HA 0.404 4.961 4.556 0.002 0.000 0.273 222 H C 1.729 176.979 175.328 -0.131 0.000 1.055 222 H CA 0.483 56.456 56.048 -0.125 0.000 1.191 222 H CB 0.438 30.110 29.762 -0.151 0.000 1.536 222 H HN 0.483 nan 8.280 nan 0.000 0.529 223 G N 2.453 111.213 108.800 -0.067 0.000 2.583 223 G HA2 -0.362 3.599 3.960 0.002 0.000 0.292 223 G HA3 -0.362 3.599 3.960 0.002 0.000 0.292 223 G C 0.674 175.519 174.900 -0.091 0.000 1.203 223 G CA 0.315 45.369 45.100 -0.078 0.000 0.987 223 G HN 0.432 nan 8.290 nan 0.000 0.554 224 N N 1.521 120.183 118.700 -0.064 0.000 2.276 224 N HA 0.105 4.846 4.740 0.002 0.000 0.212 224 N C 0.839 176.315 175.510 -0.055 0.000 1.127 224 N CA 0.223 53.237 53.050 -0.059 0.000 0.834 224 N CB 0.471 38.935 38.487 -0.037 0.000 1.014 224 N HN 0.347 nan 8.380 nan 0.000 0.491 225 K N 0.761 121.125 120.400 -0.059 0.000 2.520 225 K HA 0.274 4.595 4.320 0.002 0.000 0.205 225 K C 0.538 177.060 176.600 -0.130 0.000 1.035 225 K CA -0.029 56.219 56.287 -0.065 0.000 1.188 225 K CB 0.348 32.829 32.500 -0.031 0.000 0.894 225 K HN 0.210 nan 8.250 nan 0.000 0.497 226 L N 0.703 121.832 121.223 -0.155 0.000 2.335 226 L HA 0.458 4.799 4.340 0.002 0.000 0.268 226 L C -2.204 174.542 176.870 -0.207 0.000 1.016 226 L CA -2.463 52.236 54.840 -0.236 0.000 0.805 226 L CB 0.833 42.730 42.059 -0.272 0.000 1.311 226 L HN -0.170 nan 8.230 nan 0.000 0.456 227 P HA 0.200 nan 4.420 nan 0.000 0.272 227 P C -2.576 174.643 177.300 -0.136 0.000 1.240 227 P CA -1.117 61.732 63.100 -0.419 0.000 0.791 227 P CB -0.194 30.845 31.700 -1.102 0.000 0.978 228 P HA -0.003 nan 4.420 nan 0.000 0.268 228 P C 0.800 177.946 177.300 -0.257 0.000 1.205 228 P CA 0.065 63.139 63.100 -0.043 0.000 0.771 228 P CB 0.316 32.045 31.700 0.050 0.000 0.858 229 Q N 2.550 122.063 119.800 -0.478 0.000 2.181 229 Q HA -0.261 4.080 4.340 0.002 0.000 0.205 229 Q C 1.378 177.225 176.000 -0.255 0.000 0.980 229 Q CA 1.572 56.850 55.803 -0.875 0.000 0.862 229 Q CB -0.465 27.897 28.738 -0.628 0.000 0.905 229 Q HN 0.482 nan 8.270 nan 0.000 0.429 230 Y N 0.504 120.697 120.300 -0.178 0.000 2.256 230 Y HA -0.190 4.361 4.550 0.002 0.000 0.288 230 Y C 2.023 177.934 175.900 0.018 0.000 1.155 230 Y CA 1.222 59.293 58.100 -0.049 0.000 1.203 230 Y CB -0.703 37.752 38.460 -0.009 0.000 0.980 230 Y HN 0.244 nan 8.280 nan 0.000 0.530 231 A N -0.149 122.652 122.820 -0.032 0.000 1.933 231 A HA -0.138 4.183 4.320 0.002 0.000 0.218 231 A C 2.154 179.796 177.584 0.096 0.000 1.175 231 A CA 1.653 53.704 52.037 0.024 0.000 0.628 231 A CB -0.842 18.287 19.000 0.214 0.000 0.814 231 A HN 0.424 nan 8.150 nan 0.000 0.444 232 L N -0.194 121.056 121.223 0.045 0.000 2.156 232 L HA -0.092 4.249 4.340 0.002 0.000 0.208 232 L C 2.299 179.257 176.870 0.147 0.000 1.095 232 L CA 1.639 56.560 54.840 0.135 0.000 0.770 232 L CB -1.540 40.573 42.059 0.090 0.000 0.914 232 L HN 0.549 nan 8.230 nan 0.000 0.439 233 E N -0.076 120.180 120.200 0.094 0.000 2.072 233 E HA -0.180 4.171 4.350 0.002 0.000 0.191 233 E C 2.363 179.050 176.600 0.144 0.000 0.985 233 E CA 0.769 57.254 56.400 0.141 0.000 0.801 233 E CB -0.049 29.767 29.700 0.194 0.000 0.750 233 E HN 0.406 nan 8.360 nan 0.000 0.452 234 L N 0.531 121.780 121.223 0.043 0.000 2.093 234 L HA -0.162 4.179 4.340 0.002 0.000 0.208 234 L C 2.516 179.607 176.870 0.368 0.000 1.085 234 L CA 0.371 55.273 54.840 0.102 0.000 0.755 234 L CB -0.274 41.734 42.059 -0.083 0.000 0.904 234 L HN 0.169 nan 8.230 nan 0.000 0.435 235 L N -0.470 120.938 121.223 0.308 0.000 2.131 235 L HA -0.158 4.183 4.340 0.002 0.000 0.210 235 L C 2.407 179.518 176.870 0.401 0.000 1.092 235 L CA 1.921 56.979 54.840 0.364 0.000 0.759 235 L CB -0.652 41.593 42.059 0.309 0.000 0.903 235 L HN 0.141 nan 8.230 nan 0.000 0.435 236 T N -1.527 113.224 114.554 0.329 0.000 2.777 236 T HA -0.126 4.225 4.350 0.002 0.000 0.266 236 T C 1.976 176.890 174.700 0.358 0.000 1.040 236 T CA 1.467 63.759 62.100 0.319 0.000 1.141 236 T CB -0.277 68.745 68.868 0.257 0.000 0.868 236 T HN 0.170 nan 8.240 nan 0.000 0.444 237 V N 0.587 120.708 119.914 0.346 0.000 2.343 237 V HA -0.171 3.950 4.120 0.002 0.000 0.247 237 V C 2.033 178.445 176.094 0.530 0.000 1.051 237 V CA 1.573 64.087 62.300 0.356 0.000 1.036 237 V CB -0.699 31.267 31.823 0.238 0.000 0.654 237 V HN 0.486 nan 8.190 nan 0.000 0.451 238 Y N 1.424 122.038 120.300 0.523 0.000 2.128 238 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 238 Y C 2.402 178.454 175.900 0.254 0.000 1.154 238 Y CA 1.619 59.982 58.100 0.438 0.000 1.149 238 Y CB -0.714 37.949 38.460 0.339 0.000 0.976 238 Y HN 0.154 nan 8.280 nan 0.000 0.505 239 A N -0.326 122.687 122.820 0.321 0.000 1.883 239 A HA -0.288 4.033 4.320 0.002 0.000 0.217 239 A C 2.147 179.826 177.584 0.159 0.000 1.186 239 A CA 1.905 54.101 52.037 0.266 0.000 0.624 239 A CB -1.774 17.484 19.000 0.429 0.000 0.822 239 A HN 0.824 nan 8.150 nan 0.000 0.444 240 W N 0.797 122.090 121.300 -0.013 0.000 2.379 240 W HA -0.117 4.545 4.660 0.002 0.000 0.307 240 W C 2.027 178.248 176.519 -0.498 0.000 1.200 240 W CA 1.817 58.902 57.345 -0.433 0.000 1.297 240 W CB -0.142 29.146 29.460 -0.287 0.000 1.140 240 W HN 0.475 nan 8.180 nan 0.000 0.507 241 E N -0.487 119.568 120.200 -0.242 0.000 2.110 241 E HA -0.264 4.087 4.350 0.002 0.000 0.193 241 E C 2.134 178.386 176.600 -0.580 0.000 0.988 241 E CA 1.317 57.438 56.400 -0.465 0.000 0.804 241 E CB -0.234 29.451 29.700 -0.026 0.000 0.745 241 E HN 0.334 nan 8.360 nan 0.000 0.458 242 Q N -0.736 118.731 119.800 -0.555 0.000 2.212 242 Q HA 0.004 4.345 4.340 0.002 0.000 0.199 242 Q C 2.174 177.866 176.000 -0.515 0.000 0.950 242 Q CA 1.217 56.700 55.803 -0.533 0.000 0.863 242 Q CB -0.040 28.311 28.738 -0.644 0.000 0.944 242 Q HN 0.329 nan 8.270 nan 0.000 0.465 243 G N -0.403 108.018 108.800 -0.631 0.000 2.595 243 G HA2 -0.039 3.922 3.960 0.002 0.000 0.213 243 G HA3 -0.039 3.922 3.960 0.002 0.000 0.213 243 G C 1.360 175.459 174.900 -1.333 0.000 1.141 243 G CA 0.934 45.580 45.100 -0.758 0.000 0.806 243 G HN 0.369 nan 8.290 nan 0.000 0.530 244 S N -1.119 113.656 115.700 -1.543 0.000 3.952 244 S HA 0.181 4.652 4.470 0.002 0.000 0.211 244 S C 1.326 175.240 174.600 -1.144 0.000 1.098 244 S CA 0.903 58.302 58.200 -1.335 0.000 0.954 244 S CB -0.092 62.192 63.200 -1.526 0.000 1.222 244 S HN 0.183 nan 8.310 nan 0.000 0.585 245 R N 1.109 120.462 120.500 -1.911 0.000 3.770 245 R HA -0.119 4.222 4.340 0.002 0.000 0.305 245 R C -1.205 174.629 176.300 -0.778 0.000 1.184 245 R CA 0.911 55.872 56.100 -1.898 0.000 0.823 245 R CB -1.639 28.057 30.300 -1.006 0.000 1.285 245 R HN 0.430 nan 8.270 nan 0.000 0.499 246 K N -1.474 118.726 120.400 -0.333 0.000 2.328 246 K HA 0.215 4.536 4.320 0.002 0.000 0.246 246 K C 1.359 178.313 176.600 0.590 0.000 0.955 246 K CA 0.026 56.410 56.287 0.161 0.000 0.817 246 K CB 1.480 34.017 32.500 0.062 0.000 1.208 246 K HN 0.138 nan 8.250 nan 0.000 0.432 247 T N -2.487 112.312 114.554 0.408 0.000 2.915 247 T HA -0.126 4.225 4.350 0.002 0.000 0.269 247 T C 0.519 175.405 174.700 0.310 0.000 1.071 247 T CA 1.039 63.351 62.100 0.352 0.000 1.132 247 T CB -0.053 68.924 68.868 0.182 0.000 0.878 247 T HN 0.457 nan 8.240 nan 0.000 0.479 248 D N 0.806 121.375 120.400 0.281 0.000 2.344 248 D HA 0.534 5.176 4.640 0.002 0.000 0.239 248 D C -0.767 175.725 176.300 0.319 0.000 1.064 248 D CA -1.142 52.953 54.000 0.159 0.000 0.829 248 D CB 0.995 41.852 40.800 0.096 0.000 1.129 248 D HN 0.404 nan 8.370 nan 0.000 0.506 249 F N 0.314 120.404 119.950 0.233 0.000 2.779 249 F HA 0.465 4.993 4.527 0.002 0.000 0.316 249 F C -0.915 175.056 175.800 0.286 0.000 1.164 249 F CA -1.298 56.891 58.000 0.316 0.000 0.924 249 F CB 0.920 40.220 39.000 0.501 0.000 1.348 249 F HN 0.094 nan 8.300 nan 0.000 0.467 250 S N 0.468 116.515 115.700 0.578 0.000 2.439 250 S HA 0.311 4.782 4.470 0.002 0.000 0.282 250 S C 0.630 175.458 174.600 0.380 0.000 1.170 250 S CA 0.105 58.491 58.200 0.310 0.000 1.054 250 S CB 0.599 63.926 63.200 0.211 0.000 0.956 250 S HN 0.756 nan 8.310 nan 0.000 0.490 251 T N 5.244 119.910 114.554 0.186 0.000 2.746 251 T HA -0.100 4.251 4.350 0.002 0.000 0.267 251 T C 2.124 176.923 174.700 0.166 0.000 1.039 251 T CA 1.635 63.870 62.100 0.224 0.000 1.142 251 T CB -0.491 68.428 68.868 0.084 0.000 0.866 251 T HN 0.797 nan 8.240 nan 0.000 0.444 252 A N 1.099 123.983 122.820 0.107 0.000 1.902 252 A HA -0.182 4.139 4.320 0.002 0.000 0.217 252 A C 2.262 179.849 177.584 0.004 0.000 1.181 252 A CA 1.984 54.083 52.037 0.103 0.000 0.623 252 A CB -0.750 18.299 19.000 0.081 0.000 0.818 252 A HN 0.578 nan 8.150 nan 0.000 0.443 253 Q N -0.654 119.082 119.800 -0.106 0.000 2.084 253 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 253 Q C 2.046 177.589 176.000 -0.761 0.000 0.978 253 Q CA 1.717 57.292 55.803 -0.379 0.000 0.844 253 Q CB -0.564 27.936 28.738 -0.397 0.000 0.898 253 Q HN 0.552 nan 8.270 nan 0.000 0.426 254 G N 0.131 108.456 108.800 -0.792 0.000 2.418 254 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 254 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 254 G C 1.151 175.902 174.900 -0.249 0.000 1.158 254 G CA 0.661 45.194 45.100 -0.945 0.000 0.771 254 G HN 0.448 nan 8.290 nan 0.000 0.545 255 F N 1.237 121.060 119.950 -0.211 0.000 2.134 255 F HA -0.054 4.475 4.527 0.002 0.000 0.299 255 F C 2.727 178.397 175.800 -0.217 0.000 1.097 255 F CA 1.863 59.768 58.000 -0.159 0.000 1.264 255 F CB -0.507 38.434 39.000 -0.099 0.000 1.001 255 F HN 0.277 nan 8.300 nan 0.000 0.479 256 Q N -0.633 119.017 119.800 -0.251 0.000 2.124 256 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 256 Q C 1.928 177.754 176.000 -0.290 0.000 0.977 256 Q CA 2.086 57.689 55.803 -0.333 0.000 0.850 256 Q CB -0.141 28.472 28.738 -0.209 0.000 0.901 256 Q HN 0.399 nan 8.270 nan 0.000 0.429 257 T N 0.084 114.477 114.554 -0.269 0.000 2.746 257 T HA -0.119 4.232 4.350 0.002 0.000 0.267 257 T C 1.854 176.514 174.700 -0.067 0.000 1.039 257 T CA 1.383 63.400 62.100 -0.138 0.000 1.142 257 T CB -0.243 68.570 68.868 -0.092 0.000 0.866 257 T HN 0.099 nan 8.240 nan 0.000 0.444 258 V N 1.587 121.450 119.914 -0.086 0.000 2.343 258 V HA -0.121 4.000 4.120 0.002 0.000 0.247 258 V C 2.513 178.509 176.094 -0.164 0.000 1.051 258 V CA 1.448 63.727 62.300 -0.036 0.000 1.036 258 V CB -0.708 31.120 31.823 0.008 0.000 0.654 258 V HN 0.441 nan 8.190 nan 0.000 0.451 259 L N -0.405 120.569 121.223 -0.415 0.000 2.042 259 L HA -0.215 4.126 4.340 0.002 0.000 0.210 259 L C 2.578 179.337 176.870 -0.186 0.000 1.076 259 L CA 1.792 56.356 54.840 -0.461 0.000 0.749 259 L CB -0.659 40.999 42.059 -0.668 0.000 0.893 259 L HN 0.398 nan 8.230 nan 0.000 0.432 260 E N 0.003 120.116 120.200 -0.145 0.000 2.150 260 E HA -0.177 4.174 4.350 0.002 0.000 0.193 260 E C 2.363 178.963 176.600 0.000 0.000 0.985 260 E CA 0.805 57.169 56.400 -0.061 0.000 0.814 260 E CB -0.027 29.639 29.700 -0.057 0.000 0.752 260 E HN 0.483 nan 8.360 nan 0.000 0.466 261 L N 0.388 121.628 121.223 0.028 0.000 2.093 261 L HA -0.153 4.188 4.340 0.002 0.000 0.208 261 L C 2.417 179.355 176.870 0.113 0.000 1.085 261 L CA 0.571 55.459 54.840 0.079 0.000 0.755 261 L CB -0.249 41.894 42.059 0.139 0.000 0.904 261 L HN 0.045 nan 8.230 nan 0.000 0.435 262 V N 0.206 120.220 119.914 0.167 0.000 2.343 262 V HA -0.296 3.825 4.120 0.002 0.000 0.247 262 V C 2.407 178.699 176.094 0.329 0.000 1.051 262 V CA 1.579 64.079 62.300 0.334 0.000 1.036 262 V CB -0.366 31.671 31.823 0.356 0.000 0.654 262 V HN 0.359 nan 8.190 nan 0.000 0.451 263 L N -0.465 120.865 121.223 0.179 0.000 2.079 263 L HA -0.181 4.160 4.340 0.002 0.000 0.210 263 L C 1.856 178.739 176.870 0.021 0.000 1.081 263 L CA 1.553 56.473 54.840 0.134 0.000 0.752 263 L CB -0.471 41.616 42.059 0.047 0.000 0.896 263 L HN 0.295 nan 8.230 nan 0.000 0.433 264 K N -0.570 119.820 120.400 -0.016 0.000 2.684 264 K HA 0.025 4.346 4.320 0.002 0.000 0.215 264 K C 1.352 177.839 176.600 -0.188 0.000 1.073 264 K CA -0.103 56.110 56.287 -0.124 0.000 1.197 264 K CB 0.056 32.516 32.500 -0.066 0.000 0.955 264 K HN 0.443 nan 8.250 nan 0.000 0.473 265 H N -0.455 118.553 119.070 -0.103 0.000 2.426 265 H HA -0.128 4.429 4.556 0.002 0.000 0.298 265 H C 1.329 176.476 175.328 -0.301 0.000 1.107 265 H CA 1.148 57.017 56.048 -0.299 0.000 1.298 265 H CB -0.083 29.467 29.762 -0.352 0.000 1.377 265 H HN 0.186 nan 8.280 nan 0.000 0.519 266 Q N 0.518 120.015 119.800 -0.505 0.000 2.488 266 Q HA -0.016 4.325 4.340 0.002 0.000 0.211 266 Q C 1.008 176.889 176.000 -0.198 0.000 0.967 266 Q CA 0.914 56.549 55.803 -0.280 0.000 0.926 266 Q CB 0.156 28.720 28.738 -0.290 0.000 0.992 266 Q HN 0.683 nan 8.270 nan 0.000 0.506 267 K N 0.018 120.301 120.400 -0.196 0.000 2.374 267 K HA 0.233 4.554 4.320 0.002 0.000 0.202 267 K C 0.078 176.593 176.600 -0.142 0.000 1.040 267 K CA -0.113 56.090 56.287 -0.140 0.000 1.085 267 K CB 0.732 33.166 32.500 -0.111 0.000 0.873 267 K HN 0.065 nan 8.250 nan 0.000 0.539 268 L N 1.248 122.357 121.223 -0.190 0.000 2.319 268 L HA 0.166 4.507 4.340 0.002 0.000 0.280 268 L C -0.090 176.650 176.870 -0.216 0.000 1.099 268 L CA -0.559 54.146 54.840 -0.224 0.000 0.828 268 L CB 1.031 42.915 42.059 -0.291 0.000 1.150 268 L HN 0.102 nan 8.230 nan 0.000 0.442 269 C N 6.325 125.499 119.300 -0.211 0.000 3.233 269 C HA 0.540 5.001 4.460 0.002 0.000 0.299 269 C C -0.320 174.560 174.990 -0.184 0.000 1.060 269 C CA -0.438 58.491 59.018 -0.149 0.000 1.382 269 C CB -0.754 26.937 27.740 -0.082 0.000 1.828 269 C HN 0.728 nan 8.230 nan 0.000 0.530 270 I N 5.742 126.147 120.570 -0.276 0.000 2.530 270 I HA 0.797 4.968 4.170 0.002 0.000 0.297 270 I C -0.223 175.736 176.117 -0.264 0.000 1.011 270 I CA -0.469 60.537 61.300 -0.489 0.000 1.107 270 I CB 1.641 39.117 38.000 -0.873 0.000 1.285 270 I HN 0.635 nan 8.210 nan 0.000 0.436 271 F N 3.637 123.210 119.950 -0.628 0.000 2.741 271 F HA 0.678 5.206 4.527 0.002 0.000 0.311 271 F C -2.349 173.165 175.800 -0.476 0.000 1.149 271 F CA -1.066 56.720 58.000 -0.358 0.000 0.930 271 F CB 1.340 40.291 39.000 -0.081 0.000 1.312 271 F HN 0.280 nan 8.300 nan 0.000 0.450 272 W N 0.908 122.202 121.300 -0.009 0.000 2.962 272 W HA 0.430 5.091 4.660 0.002 0.000 0.341 272 W C -0.852 175.599 176.519 -0.114 0.000 1.155 272 W CA -0.591 56.672 57.345 -0.136 0.000 1.165 272 W CB 2.366 31.785 29.460 -0.068 0.000 1.435 272 W HN 0.655 nan 8.180 nan 0.000 0.546 273 E N 0.997 121.257 120.200 0.100 0.000 2.939 273 E HA 0.259 4.610 4.350 0.002 0.000 0.215 273 E C 1.014 177.537 176.600 -0.128 0.000 1.025 273 E CA -0.236 56.146 56.400 -0.030 0.000 1.259 273 E CB 0.849 30.632 29.700 0.138 0.000 1.228 273 E HN 0.425 nan 8.360 nan 0.000 0.443 274 A N -0.046 122.631 122.820 -0.239 0.000 1.968 274 A HA -0.086 4.235 4.320 0.002 0.000 0.217 274 A C 1.158 178.275 177.584 -0.778 0.000 1.169 274 A CA 1.097 52.849 52.037 -0.475 0.000 0.638 274 A CB -0.190 18.489 19.000 -0.534 0.000 0.812 274 A HN 0.377 nan 8.150 nan 0.000 0.446 275 Y N -2.756 117.448 120.300 -0.159 0.000 2.471 275 Y HA 0.327 4.878 4.550 0.002 0.000 0.249 275 Y C -0.004 175.959 175.900 0.105 0.000 1.116 275 Y CA -0.691 57.407 58.100 -0.004 0.000 1.240 275 Y CB 0.540 39.009 38.460 0.015 0.000 1.251 275 Y HN 0.459 nan 8.280 nan 0.000 0.527 276 Y N -1.280 119.111 120.300 0.150 0.000 2.689 276 Y HA 0.689 5.240 4.550 0.002 0.000 0.333 276 Y C -1.564 174.344 175.900 0.013 0.000 1.208 276 Y CA -2.381 55.754 58.100 0.059 0.000 1.055 276 Y CB 0.969 39.300 38.460 -0.215 0.000 1.304 276 Y HN -0.027 nan 8.280 nan 0.000 0.455 277 D N -1.177 119.382 120.400 0.265 0.000 2.851 277 D HA 0.277 4.919 4.640 0.002 0.000 0.339 277 D C -0.802 175.496 176.300 -0.003 0.000 1.347 277 D CA -0.788 53.306 54.000 0.158 0.000 0.888 277 D CB 0.291 41.224 40.800 0.221 0.000 1.431 277 D HN 0.274 nan 8.370 nan 0.000 0.509 278 F N -0.021 120.006 119.950 0.129 0.000 2.811 278 F HA 0.140 4.668 4.527 0.002 0.000 0.301 278 F C 2.189 178.029 175.800 0.067 0.000 1.151 278 F CA 0.257 58.299 58.000 0.071 0.000 1.412 278 F CB -0.485 38.546 39.000 0.050 0.000 1.113 278 F HN 0.266 nan 8.300 nan 0.000 0.579 279 T N -0.516 114.167 114.554 0.215 0.000 2.555 279 T HA -0.266 4.085 4.350 0.002 0.000 0.264 279 T C 1.130 175.906 174.700 0.126 0.000 1.083 279 T CA 1.213 63.409 62.100 0.159 0.000 1.179 279 T CB -0.433 68.522 68.868 0.144 0.000 0.863 279 T HN 0.148 nan 8.240 nan 0.000 0.412 280 N N 2.265 121.030 118.700 0.107 0.000 2.452 280 N HA 0.015 4.756 4.740 0.002 0.000 0.266 280 N C -1.685 173.862 175.510 0.062 0.000 1.175 280 N CA -1.544 51.556 53.050 0.082 0.000 0.945 280 N CB 1.636 40.174 38.487 0.084 0.000 1.063 280 N HN 0.118 nan 8.380 nan 0.000 0.472 281 P HA -0.135 nan 4.420 nan 0.000 0.218 281 P C 1.411 178.725 177.300 0.023 0.000 1.148 281 P CA 0.858 63.991 63.100 0.056 0.000 0.822 281 P CB 0.420 32.151 31.700 0.051 0.000 0.784 282 V N 0.241 120.162 119.914 0.012 0.000 2.307 282 V HA -0.171 3.950 4.120 0.002 0.000 0.245 282 V C 2.876 178.933 176.094 -0.062 0.000 1.045 282 V CA 1.606 63.900 62.300 -0.011 0.000 1.024 282 V CB -1.150 30.678 31.823 0.008 0.000 0.651 282 V HN -0.057 nan 8.190 nan 0.000 0.449 283 V N 1.058 120.924 119.914 -0.080 0.000 2.343 283 V HA -0.169 3.952 4.120 0.002 0.000 0.247 283 V C 2.669 178.591 176.094 -0.287 0.000 1.051 283 V CA 2.186 64.364 62.300 -0.204 0.000 1.036 283 V CB -1.472 30.242 31.823 -0.181 0.000 0.654 283 V HN 0.603 nan 8.190 nan 0.000 0.451 284 G N -0.216 108.469 108.800 -0.192 0.000 2.446 284 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 284 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 284 G C 1.711 176.566 174.900 -0.074 0.000 1.168 284 G CA 1.054 46.045 45.100 -0.181 0.000 0.771 284 G HN 0.452 nan 8.290 nan 0.000 0.551 285 R N -0.387 120.092 120.500 -0.035 0.000 2.081 285 R HA -0.113 4.228 4.340 0.002 0.000 0.235 285 R C 2.588 178.837 176.300 -0.086 0.000 1.131 285 R CA 1.687 57.770 56.100 -0.028 0.000 0.960 285 R CB -0.865 29.423 30.300 -0.019 0.000 0.856 285 R HN 0.386 nan 8.270 nan 0.000 0.436 286 C N 0.561 119.774 119.300 -0.144 0.000 2.432 286 C HA -0.052 4.409 4.460 0.002 0.000 0.277 286 C C 2.635 177.486 174.990 -0.232 0.000 1.249 286 C CA 1.014 59.923 59.018 -0.181 0.000 1.725 286 C CB -0.824 26.779 27.740 -0.227 0.000 2.028 286 C HN 0.615 nan 8.230 nan 0.000 0.477 287 M N 0.307 119.707 119.600 -0.332 0.000 2.080 287 M HA -0.140 4.342 4.480 0.002 0.000 0.260 287 M C 2.122 178.274 176.300 -0.246 0.000 1.068 287 M CA 1.896 56.961 55.300 -0.391 0.000 1.109 287 M CB -0.487 31.715 32.600 -0.662 0.000 1.342 287 M HN 0.380 nan 8.290 nan 0.000 0.405 288 L N -0.355 120.797 121.223 -0.118 0.000 2.083 288 L HA -0.245 4.096 4.340 0.002 0.000 0.209 288 L C 2.542 179.367 176.870 -0.075 0.000 1.083 288 L CA 1.375 56.187 54.840 -0.047 0.000 0.752 288 L CB -0.704 41.373 42.059 0.030 0.000 0.899 288 L HN 0.416 nan 8.230 nan 0.000 0.433 289 Q N -0.751 119.000 119.800 -0.082 0.000 2.119 289 Q HA -0.206 4.135 4.340 0.002 0.000 0.201 289 Q C 2.304 178.256 176.000 -0.081 0.000 0.972 289 Q CA 1.056 56.817 55.803 -0.071 0.000 0.847 289 Q CB -0.049 28.649 28.738 -0.066 0.000 0.903 289 Q HN 0.486 nan 8.270 nan 0.000 0.433 290 Q N 0.540 120.274 119.800 -0.110 0.000 2.083 290 Q HA -0.047 4.294 4.340 0.002 0.000 0.198 290 Q C 2.168 178.108 176.000 -0.099 0.000 0.969 290 Q CA 1.013 56.754 55.803 -0.105 0.000 0.838 290 Q CB -0.146 28.513 28.738 -0.131 0.000 0.900 290 Q HN 0.418 nan 8.270 nan 0.000 0.436 291 L N 0.740 121.886 121.223 -0.128 0.000 2.362 291 L HA -0.100 4.241 4.340 0.002 0.000 0.219 291 L C 2.315 179.136 176.870 -0.081 0.000 1.134 291 L CA 0.866 55.635 54.840 -0.118 0.000 0.807 291 L CB -0.226 41.726 42.059 -0.177 0.000 0.927 291 L HN 0.133 nan 8.230 nan 0.000 0.447 292 K N 0.600 120.957 120.400 -0.071 0.000 2.393 292 K HA 0.028 4.349 4.320 0.002 0.000 0.193 292 K C 0.485 177.056 176.600 -0.049 0.000 1.026 292 K CA -0.020 56.234 56.287 -0.054 0.000 1.064 292 K CB 0.400 32.872 32.500 -0.046 0.000 0.833 292 K HN 0.174 nan 8.250 nan 0.000 0.521 293 K N 1.736 122.106 120.400 -0.051 0.000 2.180 293 K HA 0.115 4.436 4.320 0.002 0.000 0.251 293 K C -2.438 174.135 176.600 -0.044 0.000 1.014 293 K CA -1.728 54.535 56.287 -0.041 0.000 0.913 293 K CB 0.106 32.583 32.500 -0.038 0.000 1.008 293 K HN -0.068 nan 8.250 nan 0.000 0.490 294 P HA 0.006 nan 4.420 nan 0.000 0.264 294 P C -0.761 176.506 177.300 -0.055 0.000 1.183 294 P CA 0.273 63.352 63.100 -0.035 0.000 0.763 294 P CB 0.501 32.193 31.700 -0.014 0.000 0.807 295 R N 4.599 125.053 120.500 -0.076 0.000 2.615 295 R HA 0.336 4.677 4.340 0.002 0.000 0.270 295 R C -1.848 174.361 176.300 -0.150 0.000 1.081 295 R CA -1.464 54.561 56.100 -0.126 0.000 1.154 295 R CB -0.699 29.518 30.300 -0.139 0.000 1.063 295 R HN 0.422 nan 8.270 nan 0.000 0.519 296 P HA 0.113 nan 4.420 nan 0.000 0.278 296 P C -0.953 176.197 177.300 -0.250 0.000 1.238 296 P CA -0.217 62.652 63.100 -0.385 0.000 0.794 296 P CB 1.050 32.275 31.700 -0.792 0.000 0.955 297 V N 4.641 124.439 119.914 -0.194 0.000 2.407 297 V HA 0.362 4.483 4.120 0.002 0.000 0.291 297 V C 0.349 176.374 176.094 -0.114 0.000 1.018 297 V CA -0.368 61.863 62.300 -0.114 0.000 0.842 297 V CB 1.204 32.974 31.823 -0.089 0.000 0.996 297 V HN 0.411 nan 8.190 nan 0.000 0.426 298 I N 5.985 126.525 120.570 -0.049 0.000 2.537 298 I HA 0.287 4.458 4.170 0.002 0.000 0.276 298 I C -0.624 175.538 176.117 0.075 0.000 1.063 298 I CA -0.595 60.703 61.300 -0.004 0.000 1.144 298 I CB 1.617 39.639 38.000 0.036 0.000 1.252 298 I HN 0.395 nan 8.210 nan 0.000 0.480 299 L N 5.495 126.784 121.223 0.110 0.000 2.410 299 L HA 0.170 4.511 4.340 0.002 0.000 0.273 299 L C 0.532 177.545 176.870 0.237 0.000 1.144 299 L CA 0.408 55.340 54.840 0.154 0.000 0.863 299 L CB 0.285 42.448 42.059 0.174 0.000 1.140 299 L HN 0.406 nan 8.230 nan 0.000 0.463 300 D N 7.127 127.624 120.400 0.163 0.000 2.472 300 D HA 0.005 4.646 4.640 0.002 0.000 0.248 300 D C -1.727 174.671 176.300 0.164 0.000 1.174 300 D CA -1.429 52.660 54.000 0.148 0.000 0.883 300 D CB 1.407 42.327 40.800 0.200 0.000 1.149 300 D HN 0.376 nan 8.370 nan 0.000 0.488 301 P HA -0.098 nan 4.420 nan 0.000 0.219 301 P C 0.606 177.940 177.300 0.057 0.000 1.146 301 P CA 1.262 64.262 63.100 -0.166 0.000 0.808 301 P CB 0.246 31.372 31.700 -0.956 0.000 0.779 302 A N -1.787 121.077 122.820 0.072 0.000 2.178 302 A HA 0.037 4.358 4.320 0.002 0.000 0.211 302 A C 0.746 178.351 177.584 0.036 0.000 1.157 302 A CA 0.634 52.695 52.037 0.041 0.000 0.780 302 A CB -0.288 18.708 19.000 -0.005 0.000 0.828 302 A HN 0.065 nan 8.150 nan 0.000 0.476 303 D N -1.307 119.134 120.400 0.068 0.000 2.478 303 D HA 0.231 4.872 4.640 0.002 0.000 0.240 303 D C -2.428 173.732 176.300 -0.232 0.000 1.364 303 D CA -1.613 52.284 54.000 -0.172 0.000 0.987 303 D CB 1.844 42.639 40.800 -0.008 0.000 1.328 303 D HN -0.061 nan 8.370 nan 0.000 0.584 304 P HA -0.082 nan 4.420 nan 0.000 0.231 304 P C 0.919 177.953 177.300 -0.443 0.000 1.158 304 P CA 0.874 63.439 63.100 -0.891 0.000 0.763 304 P CB 0.095 30.862 31.700 -1.554 0.000 0.805 305 T N -4.661 109.715 114.554 -0.296 0.000 3.086 305 T HA 0.260 4.611 4.350 0.002 0.000 0.250 305 T C 1.067 175.715 174.700 -0.088 0.000 1.074 305 T CA -0.095 61.904 62.100 -0.167 0.000 0.988 305 T CB -0.413 68.388 68.868 -0.113 0.000 0.988 305 T HN 0.035 nan 8.240 nan 0.000 0.530 306 G N 1.890 110.655 108.800 -0.058 0.000 2.468 306 G HA2 0.419 4.381 3.960 0.002 0.000 0.320 306 G HA3 0.419 4.381 3.960 0.002 0.000 0.320 306 G C -0.779 174.142 174.900 0.035 0.000 1.137 306 G CA -0.723 44.383 45.100 0.010 0.000 0.984 306 G HN 0.262 nan 8.290 nan 0.000 0.462 307 N N 3.122 121.839 118.700 0.028 0.000 2.521 307 N HA 0.130 4.871 4.740 0.002 0.000 0.236 307 N C 0.280 175.841 175.510 0.084 0.000 1.067 307 N CA -0.393 52.682 53.050 0.041 0.000 0.939 307 N CB 1.055 39.553 38.487 0.018 0.000 1.201 307 N HN 0.121 nan 8.380 nan 0.000 0.511 308 V N 2.961 122.937 119.914 0.103 0.000 2.540 308 V HA 0.200 4.321 4.120 0.002 0.000 0.297 308 V C 1.629 177.844 176.094 0.202 0.000 1.024 308 V CA 0.636 63.018 62.300 0.137 0.000 1.105 308 V CB 0.234 32.099 31.823 0.070 0.000 0.938 308 V HN 0.898 nan 8.190 nan 0.000 0.482 309 G N 3.620 112.546 108.800 0.211 0.000 2.203 309 G HA2 -0.171 3.790 3.960 0.002 0.000 0.263 309 G HA3 -0.171 3.790 3.960 0.002 0.000 0.263 309 G C 0.514 175.669 174.900 0.424 0.000 1.012 309 G CA 0.110 45.397 45.100 0.312 0.000 0.749 309 G HN 1.374 nan 8.290 nan 0.000 0.512 310 G N -2.521 106.417 108.800 0.229 0.000 2.504 310 G HA2 0.615 4.576 3.960 0.002 0.000 0.288 310 G HA3 0.615 4.576 3.960 0.002 0.000 0.288 310 G C 1.367 176.348 174.900 0.135 0.000 1.182 310 G CA 1.037 46.234 45.100 0.161 0.000 0.894 310 G HN 1.715 nan 8.290 nan 0.000 0.521 311 G N 0.007 108.869 108.800 0.103 0.000 2.417 311 G HA2 -0.287 3.674 3.960 0.002 0.000 0.233 311 G HA3 -0.287 3.674 3.960 0.002 0.000 0.233 311 G C 0.561 175.532 174.900 0.118 0.000 1.103 311 G CA 0.646 45.798 45.100 0.087 0.000 0.647 311 G HN 0.885 nan 8.290 nan 0.000 0.512 312 D N 1.936 122.433 120.400 0.163 0.000 2.500 312 D HA 0.441 5.082 4.640 0.002 0.000 0.219 312 D C 2.061 178.501 176.300 0.234 0.000 1.137 312 D CA 0.691 54.795 54.000 0.173 0.000 0.946 312 D CB 0.379 41.250 40.800 0.118 0.000 1.022 312 D HN 0.396 nan 8.370 nan 0.000 0.518 313 T N 0.637 115.302 114.554 0.186 0.000 2.788 313 T HA -0.211 4.140 4.350 0.002 0.000 0.268 313 T C 1.471 176.183 174.700 0.021 0.000 1.044 313 T CA 1.184 63.349 62.100 0.110 0.000 1.139 313 T CB -0.387 68.477 68.868 -0.007 0.000 0.867 313 T HN 0.389 nan 8.240 nan 0.000 0.454 314 H N 1.889 120.992 119.070 0.056 0.000 2.457 314 H HA 0.058 4.615 4.556 0.002 0.000 0.294 314 H C 2.783 178.075 175.328 -0.060 0.000 1.064 314 H CA 1.558 57.611 56.048 0.008 0.000 1.330 314 H CB -0.301 29.462 29.762 0.002 0.000 1.395 314 H HN 0.635 nan 8.280 nan 0.000 0.541 315 S N -0.557 115.158 115.700 0.025 0.000 2.383 315 S HA -0.195 4.276 4.470 0.002 0.000 0.227 315 S C 1.822 176.230 174.600 -0.320 0.000 1.026 315 S CA 0.903 59.003 58.200 -0.166 0.000 0.981 315 S CB -0.610 62.467 63.200 -0.206 0.000 0.818 315 S HN 0.522 nan 8.310 nan 0.000 0.472 316 W N 2.023 123.182 121.300 -0.234 0.000 2.436 316 W HA 0.154 4.815 4.660 0.002 0.000 0.284 316 W C 2.903 179.132 176.519 -0.483 0.000 1.225 316 W CA 0.670 57.750 57.345 -0.442 0.000 1.271 316 W CB -0.318 28.686 29.460 -0.760 0.000 1.114 316 W HN 0.412 nan 8.180 nan 0.000 0.559 317 Q N 0.775 120.492 119.800 -0.140 0.000 2.084 317 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 317 Q C 2.164 178.126 176.000 -0.063 0.000 0.978 317 Q CA 1.730 57.514 55.803 -0.031 0.000 0.844 317 Q CB -0.117 28.610 28.738 -0.018 0.000 0.898 317 Q HN 0.293 nan 8.270 nan 0.000 0.426 318 R N -0.133 120.255 120.500 -0.187 0.000 2.066 318 R HA -0.136 4.205 4.340 0.002 0.000 0.232 318 R C 2.399 178.469 176.300 -0.384 0.000 1.131 318 R CA 1.177 57.022 56.100 -0.424 0.000 0.955 318 R CB -0.406 29.441 30.300 -0.754 0.000 0.851 318 R HN 0.239 nan 8.270 nan 0.000 0.432 319 L N 0.873 121.922 121.223 -0.289 0.000 2.093 319 L HA -0.060 4.281 4.340 0.002 0.000 0.208 319 L C 2.240 179.169 176.870 0.098 0.000 1.085 319 L CA 1.690 56.443 54.840 -0.146 0.000 0.755 319 L CB -0.494 41.450 42.059 -0.192 0.000 0.904 319 L HN 0.137 nan 8.230 nan 0.000 0.435 320 A N -1.360 121.534 122.820 0.122 0.000 1.930 320 A HA -0.229 4.092 4.320 0.002 0.000 0.217 320 A C 2.176 179.860 177.584 0.166 0.000 1.175 320 A CA 1.569 53.736 52.037 0.216 0.000 0.627 320 A CB -0.466 18.714 19.000 0.301 0.000 0.815 320 A HN 0.617 nan 8.150 nan 0.000 0.443 321 Q N -0.617 119.252 119.800 0.116 0.000 2.096 321 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 321 Q C 1.909 178.016 176.000 0.178 0.000 0.982 321 Q CA 1.491 57.370 55.803 0.126 0.000 0.850 321 Q CB -0.136 28.672 28.738 0.118 0.000 0.901 321 Q HN 0.578 nan 8.270 nan 0.000 0.422 322 E N 0.378 120.713 120.200 0.226 0.000 2.107 322 E HA -0.112 4.239 4.350 0.002 0.000 0.191 322 E C 1.953 178.831 176.600 0.463 0.000 0.982 322 E CA 1.010 57.622 56.400 0.353 0.000 0.809 322 E CB -0.300 29.564 29.700 0.274 0.000 0.756 322 E HN 0.345 nan 8.360 nan 0.000 0.459 323 A N 1.702 124.763 122.820 0.402 0.000 1.908 323 A HA -0.245 4.076 4.320 0.002 0.000 0.218 323 A C 2.248 179.897 177.584 0.110 0.000 1.181 323 A CA 2.130 54.311 52.037 0.239 0.000 0.627 323 A CB -0.441 18.649 19.000 0.150 0.000 0.818 323 A HN 0.110 nan 8.150 nan 0.000 0.445 324 R N -0.174 120.388 120.500 0.103 0.000 2.081 324 R HA -0.073 4.269 4.340 0.002 0.000 0.235 324 R C 1.856 178.146 176.300 -0.016 0.000 1.131 324 R CA 2.035 58.156 56.100 0.035 0.000 0.960 324 R CB -1.142 29.186 30.300 0.046 0.000 0.856 324 R HN 0.256 nan 8.270 nan 0.000 0.436 325 V N -0.632 119.284 119.914 0.003 0.000 2.255 325 V HA -0.249 3.872 4.120 0.002 0.000 0.247 325 V C 1.840 177.582 176.094 -0.585 0.000 1.051 325 V CA 2.017 64.203 62.300 -0.190 0.000 1.018 325 V CB -0.657 31.111 31.823 -0.091 0.000 0.641 325 V HN 0.430 nan 8.190 nan 0.000 0.445 326 W N -0.326 120.653 121.300 -0.535 0.000 2.421 326 W HA -0.026 4.635 4.660 0.001 0.000 0.270 326 W C 2.167 178.466 176.519 -0.368 0.000 1.233 326 W CA 0.767 57.757 57.345 -0.592 0.000 1.226 326 W CB -0.522 28.860 29.460 -0.129 0.000 1.121 326 W HN 0.178 nan 8.180 nan 0.000 0.579 327 L N -0.448 120.713 121.223 -0.104 0.000 2.465 327 L HA 0.017 4.358 4.340 0.002 0.000 0.224 327 L C 2.345 179.175 176.870 -0.067 0.000 1.145 327 L CA 1.065 55.852 54.840 -0.089 0.000 0.834 327 L CB -0.827 41.180 42.059 -0.087 0.000 0.944 327 L HN 0.089 nan 8.230 nan 0.000 0.451 328 G N -1.763 106.958 108.800 -0.130 0.000 2.838 328 G HA2 -0.006 3.955 3.960 0.002 0.000 0.210 328 G HA3 -0.006 3.955 3.960 0.002 0.000 0.210 328 G C 0.586 175.547 174.900 0.102 0.000 1.153 328 G CA -0.285 44.792 45.100 -0.038 0.000 0.778 328 G HN 0.189 nan 8.290 nan 0.000 0.539 329 Y N 0.201 120.464 120.300 -0.061 0.000 2.281 329 Y HA 0.125 4.676 4.550 0.002 0.000 0.337 329 Y C -1.016 174.875 175.900 -0.015 0.000 1.304 329 Y CA -2.270 55.773 58.100 -0.095 0.000 1.465 329 Y CB 0.994 39.301 38.460 -0.255 0.000 1.350 329 Y HN -0.053 nan 8.280 nan 0.000 0.575 330 P HA -0.117 nan 4.420 nan 0.000 0.222 330 P C 0.955 178.335 177.300 0.134 0.000 1.147 330 P CA 1.157 64.322 63.100 0.109 0.000 0.790 330 P CB -0.072 31.670 31.700 0.070 0.000 0.780 331 C N -1.467 117.954 119.300 0.201 0.000 2.375 331 C HA -0.192 4.269 4.460 0.002 0.000 0.274 331 C C 2.154 177.287 174.990 0.239 0.000 1.190 331 C CA 0.994 60.173 59.018 0.267 0.000 1.775 331 C CB -1.864 26.196 27.740 0.533 0.000 2.067 331 C HN 0.283 nan 8.230 nan 0.000 0.463 332 C N 0.670 120.082 119.300 0.187 0.000 2.563 332 C HA 0.317 4.778 4.460 0.002 0.000 0.307 332 C C 0.541 175.566 174.990 0.059 0.000 1.371 332 C CA -0.294 58.786 59.018 0.104 0.000 1.772 332 C CB -1.908 25.845 27.740 0.021 0.000 2.283 332 C HN 0.551 nan 8.230 nan 0.000 0.570 333 K N 1.094 121.537 120.400 0.072 0.000 2.385 333 K HA 0.353 4.674 4.320 0.002 0.000 0.248 333 K C -0.525 176.103 176.600 0.047 0.000 0.955 333 K CA -0.590 55.727 56.287 0.050 0.000 0.816 333 K CB 1.253 33.783 32.500 0.051 0.000 1.250 333 K HN 0.150 nan 8.250 nan 0.000 0.434 334 N N 1.119 119.840 118.700 0.036 0.000 2.347 334 N HA 0.100 4.841 4.740 0.002 0.000 0.253 334 N C 1.284 176.813 175.510 0.032 0.000 1.274 334 N CA -0.006 53.064 53.050 0.033 0.000 0.941 334 N CB 0.515 39.018 38.487 0.026 0.000 1.200 334 N HN 0.437 nan 8.380 nan 0.000 0.514 335 L N 0.127 121.368 121.223 0.029 0.000 2.131 335 L HA -0.193 4.148 4.340 0.002 0.000 0.210 335 L C 1.425 178.308 176.870 0.021 0.000 1.092 335 L CA 1.173 56.028 54.840 0.025 0.000 0.759 335 L CB -0.478 41.594 42.059 0.022 0.000 0.903 335 L HN 0.585 nan 8.230 nan 0.000 0.435 336 D N -0.551 119.861 120.400 0.020 0.000 2.363 336 D HA -0.000 4.641 4.640 0.002 0.000 0.226 336 D C 1.435 177.745 176.300 0.018 0.000 1.020 336 D CA 0.817 54.827 54.000 0.016 0.000 0.892 336 D CB 0.077 40.885 40.800 0.014 0.000 0.900 336 D HN 0.283 nan 8.370 nan 0.000 0.531 337 G N -0.105 108.708 108.800 0.022 0.000 2.175 337 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 337 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 337 G C 0.274 175.187 174.900 0.022 0.000 0.982 337 G CA 0.275 45.389 45.100 0.024 0.000 0.641 337 G HN 0.808 nan 8.290 nan 0.000 0.527 338 S N 0.283 115.995 115.700 0.019 0.000 2.562 338 S HA 0.749 5.220 4.470 0.002 0.000 0.275 338 S C 0.471 175.080 174.600 0.015 0.000 1.281 338 S CA -0.887 57.322 58.200 0.015 0.000 1.045 338 S CB 2.034 65.242 63.200 0.013 0.000 0.962 338 S HN 0.581 nan 8.310 nan 0.000 0.503 339 L N 2.895 124.123 121.223 0.008 0.000 2.485 339 L HA 0.060 4.401 4.340 0.002 0.000 0.275 339 L C 1.781 178.652 176.870 0.001 0.000 1.207 339 L CA -0.498 54.343 54.840 0.002 0.000 0.855 339 L CB 0.634 42.686 42.059 -0.012 0.000 1.114 339 L HN 0.840 nan 8.230 nan 0.000 0.485 340 V N 0.069 119.982 119.914 -0.001 0.000 2.667 340 V HA 0.257 4.378 4.120 0.002 0.000 0.252 340 V C 0.885 176.969 176.094 -0.017 0.000 1.065 340 V CA 0.582 62.881 62.300 -0.002 0.000 1.083 340 V CB -1.205 30.619 31.823 0.002 0.000 0.692 340 V HN 1.105 nan 8.190 nan 0.000 0.468 341 G N -0.549 108.229 108.800 -0.037 0.000 2.788 341 G HA2 0.403 4.364 3.960 0.002 0.000 0.686 341 G HA3 0.403 4.364 3.960 0.002 0.000 0.686 341 G C -0.305 174.542 174.900 -0.090 0.000 1.147 341 G CA -0.284 44.790 45.100 -0.044 0.000 0.755 341 G HN 1.497 nan 8.290 nan 0.000 0.634 342 A N 2.555 125.322 122.820 -0.089 0.000 2.259 342 A HA 0.713 5.034 4.320 0.002 0.000 0.278 342 A C 0.472 178.030 177.584 -0.042 0.000 1.107 342 A CA -0.366 51.587 52.037 -0.138 0.000 0.828 342 A CB 0.367 19.318 19.000 -0.082 0.000 1.111 342 A HN 1.167 nan 8.150 nan 0.000 0.498 343 W N 1.262 122.555 121.300 -0.012 0.000 2.308 343 W HA 0.164 4.825 4.660 0.001 0.000 0.324 343 W C 1.618 178.110 176.519 -0.044 0.000 1.387 343 W CA 0.454 57.779 57.345 -0.033 0.000 1.250 343 W CB -0.054 29.366 29.460 -0.067 0.000 1.257 343 W HN 0.963 nan 8.180 nan 0.000 0.554 344 T N -0.043 114.624 114.554 0.189 0.000 2.803 344 T HA -0.255 4.096 4.350 0.002 0.000 0.269 344 T C 1.710 176.435 174.700 0.042 0.000 1.052 344 T CA 0.963 63.112 62.100 0.083 0.000 1.136 344 T CB 0.041 68.943 68.868 0.055 0.000 0.864 344 T HN 0.250 nan 8.240 nan 0.000 0.467 345 M N 0.595 120.205 119.600 0.017 0.000 2.358 345 M HA 0.136 4.617 4.480 0.002 0.000 0.264 345 M C 1.937 178.214 176.300 -0.039 0.000 1.064 345 M CA 0.612 55.883 55.300 -0.048 0.000 1.093 345 M CB -1.164 31.357 32.600 -0.132 0.000 1.401 345 M HN 0.265 nan 8.290 nan 0.000 0.440 346 L N 0.041 121.271 121.223 0.011 0.000 2.313 346 L HA -0.119 4.222 4.340 0.002 0.000 0.214 346 L C 2.298 179.182 176.870 0.024 0.000 1.119 346 L CA 1.160 56.012 54.840 0.021 0.000 0.809 346 L CB -1.140 40.966 42.059 0.078 0.000 0.933 346 L HN 0.320 nan 8.230 nan 0.000 0.449 347 Q N 0.709 120.520 119.800 0.019 0.000 2.167 347 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 347 Q C 1.010 177.010 176.000 -0.001 0.000 0.970 347 Q CA 0.816 56.624 55.803 0.009 0.000 0.855 347 Q CB -0.346 28.396 28.738 0.007 0.000 0.911 347 Q HN 0.427 nan 8.270 nan 0.000 0.438 348 K N 1.294 121.688 120.400 -0.010 0.000 2.686 348 K HA 0.142 4.463 4.320 0.002 0.000 0.244 348 K C 0.482 177.074 176.600 -0.014 0.000 1.262 348 K CA -0.156 56.121 56.287 -0.018 0.000 1.199 348 K CB -0.498 31.983 32.500 -0.031 0.000 1.428 348 K HN 0.206 nan 8.250 nan 0.000 0.247 349 I N 0.000 120.567 120.570 -0.005 0.000 2.984 349 I HA 0.000 4.171 4.170 0.002 0.000 0.288 349 I CA 0.000 61.302 61.300 0.003 0.000 1.566 349 I CB 0.000 38.004 38.000 0.007 0.000 1.214 349 I HN 0.000 nan 8.210 nan 0.000 0.494