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 2q99_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTLHLRAE TKPLEARAAL TPTTVKKLIA KGFKIYVEDS PQSTFNINEY DATA SEQUENCE RQAGAIIVPA GSWKTAPRDR IIIGLKEXPE TDTFPLVHEH IQFAHCYKDQ DATA SEQUENCE AGWQNVLXRF IKGHGTLYDL EFLENDQGRR VAAFGFYAGF AGAALGVRDW DATA SEQUENCE AFKQTHSDDE DLPAVSPYPN EKALVKDVTK DYKEALATGA RKPTVLIIGA DATA SEQUENCE LGRcGSGAID LLHKVGIPDA NILKWDIKET SRGGPFDEIP QADIFINcIY DATA SEQUENCE LSKPIAPFTN XEKLNNPNRR LRTVVDVSAD TTNPHNPIPI YTVATVFNKP DATA SEQUENCE TVLVPTTAGP KLSVISIDHL PSLLPREASE FFSHDLLPSL ELLPQRKTAP DATA SEQUENCE VWVRAKKLFD RHCARVKRSS RL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.487 177.584 -0.161 0.000 1.274 2 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 3 A N 0.454 123.182 122.820 -0.154 0.000 2.520 3 A HA 0.522 4.842 4.320 0.000 0.000 0.245 3 A C 0.229 177.680 177.584 -0.223 0.000 1.072 3 A CA 0.543 52.452 52.037 -0.214 0.000 0.761 3 A CB 0.037 18.958 19.000 -0.132 0.000 1.004 3 A HN 0.953 nan 8.150 nan 0.000 0.499 4 V N 2.574 122.264 119.914 -0.374 0.000 2.547 4 V HA 0.519 4.639 4.120 0.000 0.000 0.299 4 V C 0.410 176.473 176.094 -0.053 0.000 1.040 4 V CA -0.358 61.797 62.300 -0.241 0.000 0.913 4 V CB 1.973 33.602 31.823 -0.324 0.000 0.992 4 V HN 0.922 nan 8.190 nan 0.000 0.449 5 T N 5.779 120.365 114.554 0.054 0.000 2.786 5 T HA 0.629 4.979 4.350 0.000 0.000 0.283 5 T C -0.497 174.307 174.700 0.172 0.000 0.992 5 T CA -0.252 61.941 62.100 0.154 0.000 0.954 5 T CB 0.754 69.726 68.868 0.174 0.000 0.934 5 T HN 0.333 nan 8.240 nan 0.000 0.440 6 L N 3.222 124.573 121.223 0.213 0.000 2.325 6 L HA 0.510 4.850 4.340 0.000 0.000 0.278 6 L C -0.103 176.887 176.870 0.199 0.000 1.023 6 L CA -0.997 53.937 54.840 0.158 0.000 0.811 6 L CB 1.320 43.446 42.059 0.112 0.000 1.249 6 L HN 0.584 nan 8.230 nan 0.000 0.431 7 H N 4.181 123.272 119.070 0.036 0.000 2.860 7 H HA 0.261 4.817 4.556 0.000 0.000 0.312 7 H C -1.352 173.968 175.328 -0.013 0.000 0.995 7 H CA -0.781 55.291 56.048 0.039 0.000 1.311 7 H CB 1.845 31.576 29.762 -0.051 0.000 1.478 7 H HN 0.346 nan 8.280 nan 0.000 0.508 8 L N 7.331 128.594 121.223 0.067 0.000 2.363 8 L HA 0.226 4.567 4.340 0.000 0.000 0.286 8 L C 0.579 177.511 176.870 0.103 0.000 1.106 8 L CA -0.269 54.594 54.840 0.038 0.000 0.859 8 L CB -0.083 41.921 42.059 -0.092 0.000 1.223 8 L HN 0.610 nan 8.230 nan 0.000 0.446 9 R N 4.478 125.054 120.500 0.126 0.000 2.490 9 R HA 0.660 5.000 4.340 0.000 0.000 0.280 9 R C -0.197 176.163 176.300 0.101 0.000 1.077 9 R CA -0.249 55.937 56.100 0.144 0.000 1.065 9 R CB 0.495 30.715 30.300 -0.133 0.000 1.003 9 R HN 0.651 nan 8.270 nan 0.000 0.470 10 A N 3.263 126.175 122.820 0.153 0.000 2.440 10 A HA 0.112 4.433 4.320 0.000 0.000 0.251 10 A C -0.085 177.567 177.584 0.113 0.000 1.089 10 A CA -0.524 51.582 52.037 0.115 0.000 0.779 10 A CB 0.227 19.300 19.000 0.122 0.000 1.022 10 A HN 0.794 nan 8.150 nan 0.000 0.492 11 E N 1.318 121.569 120.200 0.085 0.000 2.392 11 E HA 0.152 4.503 4.350 0.000 0.000 0.264 11 E C 1.036 177.678 176.600 0.070 0.000 1.024 11 E CA 0.818 57.259 56.400 0.068 0.000 0.903 11 E CB 0.690 30.419 29.700 0.048 0.000 0.963 11 E HN 0.759 nan 8.360 nan 0.000 0.432 12 T N -0.975 113.618 114.554 0.066 0.000 2.978 12 T HA 0.056 4.407 4.350 0.000 0.000 0.248 12 T C 0.872 175.587 174.700 0.024 0.000 1.018 12 T CA -0.283 61.853 62.100 0.061 0.000 1.026 12 T CB 0.314 69.238 68.868 0.094 0.000 1.032 12 T HN 0.223 nan 8.240 nan 0.000 0.485 13 K N 3.459 123.863 120.400 0.007 0.000 2.453 13 K HA 0.135 4.455 4.320 0.000 0.000 0.280 13 K C -2.610 173.958 176.600 -0.054 0.000 1.045 13 K CA -1.548 54.721 56.287 -0.030 0.000 1.059 13 K CB -0.012 32.460 32.500 -0.047 0.000 0.901 13 K HN 0.060 nan 8.250 nan 0.000 0.475 14 P HA -0.140 nan 4.420 nan 0.000 0.259 14 P C -0.231 177.001 177.300 -0.114 0.000 1.163 14 P CA 0.666 63.721 63.100 -0.075 0.000 0.760 14 P CB 0.236 31.890 31.700 -0.077 0.000 0.762 15 L N -0.660 120.506 121.223 -0.095 0.000 4.884 15 L HA -0.261 4.080 4.340 0.000 0.000 0.430 15 L C 0.683 177.472 176.870 -0.135 0.000 1.087 15 L CA 0.475 55.244 54.840 -0.119 0.000 1.033 15 L CB -1.491 40.467 42.059 -0.169 0.000 2.030 15 L HN 0.386 nan 8.230 nan 0.000 0.762 16 E N 1.417 121.549 120.200 -0.114 0.000 2.166 16 E HA 0.423 4.774 4.350 0.000 0.000 0.279 16 E C 0.714 177.282 176.600 -0.052 0.000 1.095 16 E CA 0.786 57.121 56.400 -0.108 0.000 0.888 16 E CB 1.265 30.912 29.700 -0.089 0.000 1.041 16 E HN 0.261 nan 8.360 nan 0.000 0.414 17 A N 5.679 128.466 122.820 -0.055 0.000 2.390 17 A HA 0.224 4.544 4.320 0.000 0.000 0.232 17 A C 0.711 178.312 177.584 0.028 0.000 1.233 17 A CA -0.182 51.847 52.037 -0.014 0.000 0.907 17 A CB 0.213 19.189 19.000 -0.040 0.000 0.967 17 A HN 0.499 nan 8.150 nan 0.000 0.512 18 R N -0.571 119.945 120.500 0.026 0.000 2.583 18 R HA 0.668 5.009 4.340 0.000 0.000 0.268 18 R C -0.174 176.259 176.300 0.222 0.000 1.101 18 R CA 0.374 56.545 56.100 0.119 0.000 1.180 18 R CB 0.817 31.130 30.300 0.022 0.000 1.128 18 R HN 0.290 nan 8.270 nan 0.000 0.568 19 A N -0.113 122.920 122.820 0.356 0.000 2.449 19 A HA 0.573 4.893 4.320 0.000 0.000 0.302 19 A C 0.189 177.966 177.584 0.323 0.000 1.048 19 A CA -0.350 51.879 52.037 0.319 0.000 0.708 19 A CB 1.728 20.958 19.000 0.384 0.000 1.274 19 A HN 0.770 nan 8.150 nan 0.000 0.410 20 A N 1.494 124.483 122.820 0.281 0.000 1.969 20 A HA 0.321 4.641 4.320 0.000 0.000 0.218 20 A C 0.652 178.429 177.584 0.321 0.000 1.169 20 A CA 1.132 53.395 52.037 0.377 0.000 0.635 20 A CB -0.328 18.858 19.000 0.309 0.000 0.810 20 A HN 0.710 nan 8.150 nan 0.000 0.445 21 L N 0.325 121.668 121.223 0.199 0.000 2.362 21 L HA 0.417 4.757 4.340 0.000 0.000 0.275 21 L C 0.146 177.072 176.870 0.094 0.000 0.998 21 L CA -0.669 54.246 54.840 0.125 0.000 0.820 21 L CB 2.257 44.365 42.059 0.082 0.000 1.270 21 L HN 0.282 nan 8.230 nan 0.000 0.415 22 T N -1.359 113.161 114.554 -0.057 0.000 2.936 22 T HA 0.432 4.782 4.350 0.000 0.000 0.282 22 T C -2.175 172.283 174.700 -0.403 0.000 1.003 22 T CA -1.999 59.826 62.100 -0.458 0.000 1.005 22 T CB 1.986 70.584 68.868 -0.451 0.000 1.097 22 T HN 0.230 nan 8.240 nan 0.000 0.532 23 P HA -0.065 nan 4.420 nan 0.000 0.216 23 P C 1.577 178.731 177.300 -0.243 0.000 1.150 23 P CA 1.251 63.992 63.100 -0.599 0.000 0.837 23 P CB -0.224 31.084 31.700 -0.652 0.000 0.786 24 T N -0.974 113.463 114.554 -0.196 0.000 2.708 24 T HA -0.148 4.202 4.350 0.000 0.000 0.266 24 T C 1.823 176.484 174.700 -0.065 0.000 1.037 24 T CA 2.287 64.332 62.100 -0.092 0.000 1.146 24 T CB -1.305 67.533 68.868 -0.049 0.000 0.865 24 T HN 0.336 nan 8.240 nan 0.000 0.435 25 T N 0.501 115.016 114.554 -0.066 0.000 2.904 25 T HA -0.011 4.339 4.350 0.000 0.000 0.267 25 T C 2.044 176.703 174.700 -0.070 0.000 1.059 25 T CA 0.655 62.721 62.100 -0.057 0.000 1.137 25 T CB -0.791 68.050 68.868 -0.045 0.000 0.879 25 T HN 0.184 nan 8.240 nan 0.000 0.467 26 V N 1.798 121.686 119.914 -0.042 0.000 2.358 26 V HA -0.123 3.997 4.120 0.000 0.000 0.246 26 V C 2.823 178.901 176.094 -0.027 0.000 1.047 26 V CA 1.978 64.269 62.300 -0.015 0.000 1.035 26 V CB -0.666 31.206 31.823 0.082 0.000 0.658 26 V HN 0.521 nan 8.190 nan 0.000 0.452 27 K N 0.241 120.622 120.400 -0.032 0.000 2.032 27 K HA -0.233 4.087 4.320 0.000 0.000 0.209 27 K C 2.227 178.813 176.600 -0.023 0.000 1.048 27 K CA 1.711 57.983 56.287 -0.025 0.000 0.927 27 K CB -0.120 32.361 32.500 -0.031 0.000 0.712 27 K HN 0.395 nan 8.250 nan 0.000 0.441 28 K N 0.447 120.825 120.400 -0.037 0.000 2.057 28 K HA -0.112 4.208 4.320 0.000 0.000 0.207 28 K C 2.150 178.722 176.600 -0.047 0.000 1.049 28 K CA 1.367 57.632 56.287 -0.037 0.000 0.931 28 K CB -0.111 32.361 32.500 -0.046 0.000 0.714 28 K HN 0.143 nan 8.250 nan 0.000 0.440 29 L N 0.777 121.935 121.223 -0.108 0.000 2.046 29 L HA -0.170 4.171 4.340 0.000 0.000 0.208 29 L C 2.297 179.200 176.870 0.055 0.000 1.077 29 L CA 1.103 55.830 54.840 -0.189 0.000 0.747 29 L CB -0.342 41.464 42.059 -0.421 0.000 0.896 29 L HN 0.174 nan 8.230 nan 0.000 0.432 30 I N -0.169 120.427 120.570 0.043 0.000 2.286 30 I HA -0.269 3.901 4.170 0.000 0.000 0.248 30 I C 2.679 178.843 176.117 0.078 0.000 1.115 30 I CA 1.070 62.419 61.300 0.081 0.000 1.392 30 I CB -0.424 37.596 38.000 0.032 0.000 1.065 30 I HN 0.203 nan 8.210 nan 0.000 0.418 31 A N 0.190 123.041 122.820 0.051 0.000 2.067 31 A HA -0.124 4.196 4.320 0.000 0.000 0.219 31 A C 1.993 179.618 177.584 0.070 0.000 1.158 31 A CA 1.230 53.293 52.037 0.043 0.000 0.661 31 A CB -0.167 18.846 19.000 0.022 0.000 0.801 31 A HN 0.179 nan 8.150 nan 0.000 0.452 32 K N -1.206 119.269 120.400 0.126 0.000 2.417 32 K HA 0.204 4.524 4.320 0.000 0.000 0.196 32 K C 1.085 177.803 176.600 0.197 0.000 1.023 32 K CA 0.706 57.102 56.287 0.180 0.000 1.122 32 K CB 0.118 32.772 32.500 0.256 0.000 0.850 32 K HN 0.717 nan 8.250 nan 0.000 0.521 33 G N 0.951 109.845 108.800 0.157 0.000 2.179 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 33 G C 0.001 174.920 174.900 0.032 0.000 0.990 33 G CA -0.511 44.620 45.100 0.052 0.000 0.646 33 G HN 0.169 nan 8.290 nan 0.000 0.517 34 F N 1.438 121.378 119.950 -0.016 0.000 2.410 34 F HA 0.587 5.114 4.527 0.000 0.000 0.334 34 F C 0.979 176.770 175.800 -0.014 0.000 1.134 34 F CA -0.172 57.820 58.000 -0.014 0.000 1.227 34 F CB 0.796 39.787 39.000 -0.015 0.000 1.194 34 F HN -0.244 nan 8.300 nan 0.000 0.571 35 K N 3.791 124.299 120.400 0.179 0.000 2.265 35 K HA 0.460 4.780 4.320 0.000 0.000 0.267 35 K C -0.885 175.786 176.600 0.119 0.000 0.994 35 K CA -0.347 55.995 56.287 0.092 0.000 0.860 35 K CB 1.638 34.186 32.500 0.080 0.000 1.099 35 K HN 0.357 nan 8.250 nan 0.000 0.448 36 I N 3.887 124.464 120.570 0.013 0.000 2.436 36 I HA 0.290 4.460 4.170 0.000 0.000 0.289 36 I C -0.529 175.512 176.117 -0.127 0.000 1.010 36 I CA -0.911 60.398 61.300 0.014 0.000 1.098 36 I CB 0.853 38.859 38.000 0.009 0.000 1.266 36 I HN 0.427 nan 8.210 nan 0.000 0.434 37 Y N 4.605 124.834 120.300 -0.117 0.000 2.361 37 Y HA 0.591 5.141 4.550 0.000 0.000 0.332 37 Y C 0.214 175.909 175.900 -0.341 0.000 1.101 37 Y CA -0.658 57.290 58.100 -0.254 0.000 1.137 37 Y CB 2.100 40.299 38.460 -0.434 0.000 1.207 37 Y HN 0.217 nan 8.280 nan 0.000 0.463 38 V N 3.344 123.151 119.914 -0.179 0.000 2.577 38 V HA 0.259 4.380 4.120 0.000 0.000 0.303 38 V C -0.624 175.357 176.094 -0.189 0.000 1.042 38 V CA -1.286 60.854 62.300 -0.266 0.000 0.872 38 V CB 1.710 33.273 31.823 -0.433 0.000 0.998 38 V HN 0.725 nan 8.190 nan 0.000 0.423 39 E N 2.611 122.733 120.200 -0.130 0.000 2.331 39 E HA 0.173 4.523 4.350 0.000 0.000 0.272 39 E C -0.571 176.017 176.600 -0.020 0.000 1.036 39 E CA -0.509 55.886 56.400 -0.008 0.000 0.864 39 E CB 1.142 30.915 29.700 0.122 0.000 1.035 39 E HN 0.614 nan 8.360 nan 0.000 0.408 40 D N 1.366 121.779 120.400 0.022 0.000 2.425 40 D HA -0.014 4.626 4.640 0.000 0.000 0.247 40 D C -1.003 175.330 176.300 0.056 0.000 1.147 40 D CA 0.587 54.611 54.000 0.039 0.000 0.879 40 D CB 0.934 41.763 40.800 0.048 0.000 1.179 40 D HN 0.234 nan 8.370 nan 0.000 0.456 41 S N 4.056 119.798 115.700 0.070 0.000 2.620 41 S HA 0.373 4.843 4.470 0.000 0.000 0.244 41 S C -1.992 172.659 174.600 0.084 0.000 1.192 41 S CA -1.170 57.077 58.200 0.079 0.000 1.148 41 S CB 1.428 64.680 63.200 0.086 0.000 1.106 41 S HN 0.226 nan 8.310 nan 0.000 0.474 42 P HA -0.191 nan 4.420 nan 0.000 0.216 42 P C 1.443 178.771 177.300 0.047 0.000 1.150 42 P CA 1.064 64.196 63.100 0.054 0.000 0.843 42 P CB 0.100 31.824 31.700 0.040 0.000 0.787 43 Q N -0.981 118.845 119.800 0.044 0.000 2.378 43 Q HA 0.008 4.348 4.340 0.000 0.000 0.205 43 Q C 0.960 176.983 176.000 0.038 0.000 0.954 43 Q CA 0.382 56.202 55.803 0.028 0.000 0.901 43 Q CB -0.451 28.297 28.738 0.017 0.000 0.981 43 Q HN 0.020 nan 8.270 nan 0.000 0.483 44 S N 0.238 115.986 115.700 0.080 0.000 2.568 44 S HA -0.016 4.454 4.470 0.000 0.000 0.282 44 S C 0.871 175.511 174.600 0.066 0.000 1.338 44 S CA 0.251 58.526 58.200 0.126 0.000 1.045 44 S CB 1.257 64.602 63.200 0.241 0.000 0.873 44 S HN 0.399 nan 8.310 nan 0.000 0.516 45 T N 4.041 118.575 114.554 -0.034 0.000 3.035 45 T HA 0.138 4.488 4.350 0.000 0.000 0.268 45 T C -0.016 174.511 174.700 -0.289 0.000 1.109 45 T CA 0.635 62.609 62.100 -0.210 0.000 1.119 45 T CB -0.478 68.172 68.868 -0.364 0.000 0.900 45 T HN 0.480 nan 8.240 nan 0.000 0.503 46 F N 2.277 122.280 119.950 0.087 0.000 2.404 46 F HA 0.432 4.959 4.527 0.000 0.000 0.345 46 F C 0.518 176.386 175.800 0.114 0.000 1.110 46 F CA -1.469 56.579 58.000 0.080 0.000 1.130 46 F CB 0.561 39.629 39.000 0.112 0.000 1.129 46 F HN -0.058 nan 8.300 nan 0.000 0.500 47 N N 2.143 120.982 118.700 0.232 0.000 2.520 47 N HA 0.096 4.836 4.740 0.000 0.000 0.273 47 N C 1.183 176.836 175.510 0.238 0.000 1.155 47 N CA -0.141 53.014 53.050 0.175 0.000 0.967 47 N CB 0.637 39.185 38.487 0.102 0.000 1.092 47 N HN 0.654 nan 8.380 nan 0.000 0.457 48 I N 3.273 123.980 120.570 0.229 0.000 2.335 48 I HA -0.252 3.918 4.170 0.000 0.000 0.251 48 I C 1.870 178.116 176.117 0.215 0.000 1.129 48 I CA 1.303 62.761 61.300 0.264 0.000 1.402 48 I CB -0.592 37.500 38.000 0.152 0.000 1.069 48 I HN 0.723 nan 8.210 nan 0.000 0.424 49 N N 0.617 119.397 118.700 0.133 0.000 2.381 49 N HA -0.197 4.544 4.740 0.000 0.000 0.182 49 N C 1.636 177.186 175.510 0.065 0.000 1.025 49 N CA 1.154 54.256 53.050 0.087 0.000 0.888 49 N CB 0.041 38.563 38.487 0.059 0.000 0.965 49 N HN 0.571 nan 8.380 nan 0.000 0.438 50 E N -0.892 119.336 120.200 0.048 0.000 2.106 50 E HA -0.166 4.184 4.350 0.000 0.000 0.192 50 E C 1.409 177.942 176.600 -0.112 0.000 0.984 50 E CA 0.986 57.351 56.400 -0.058 0.000 0.806 50 E CB -0.123 29.505 29.700 -0.120 0.000 0.750 50 E HN 0.470 nan 8.360 nan 0.000 0.458 51 Y N 0.702 121.004 120.300 0.003 0.000 2.263 51 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 51 Y C 2.484 178.368 175.900 -0.026 0.000 1.130 51 Y CA 1.055 59.138 58.100 -0.028 0.000 1.179 51 Y CB -0.154 38.290 38.460 -0.028 0.000 0.998 51 Y HN -0.081 nan 8.280 nan 0.000 0.532 52 R N 0.204 120.790 120.500 0.143 0.000 2.083 52 R HA -0.201 4.139 4.340 0.000 0.000 0.237 52 R C 1.966 178.286 176.300 0.035 0.000 1.137 52 R CA 1.711 57.852 56.100 0.069 0.000 0.951 52 R CB -0.085 30.249 30.300 0.057 0.000 0.851 52 R HN 0.244 nan 8.270 nan 0.000 0.434 53 Q N -0.286 119.529 119.800 0.024 0.000 2.291 53 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 53 Q C 1.732 177.729 176.000 -0.005 0.000 0.970 53 Q CA 1.344 57.150 55.803 0.005 0.000 0.876 53 Q CB -0.023 28.714 28.738 -0.002 0.000 0.935 53 Q HN 0.449 nan 8.270 nan 0.000 0.455 54 A N -0.422 122.394 122.820 -0.006 0.000 2.206 54 A HA 0.312 4.632 4.320 0.000 0.000 0.211 54 A C 1.495 179.080 177.584 0.000 0.000 1.158 54 A CA 1.123 53.151 52.037 -0.014 0.000 0.761 54 A CB -0.080 18.900 19.000 -0.034 0.000 0.801 54 A HN 0.412 nan 8.150 nan 0.000 0.473 55 G N -2.392 106.411 108.800 0.005 0.000 2.163 55 G HA2 0.155 4.115 3.960 0.000 0.000 0.213 55 G HA3 0.155 4.115 3.960 0.000 0.000 0.213 55 G C 0.387 175.271 174.900 -0.026 0.000 0.991 55 G CA 0.151 45.245 45.100 -0.010 0.000 0.653 55 G HN 1.477 nan 8.290 nan 0.000 0.518 56 A N 0.004 122.822 122.820 -0.003 0.000 2.386 56 A HA 0.706 5.026 4.320 0.000 0.000 0.248 56 A C 0.542 178.065 177.584 -0.102 0.000 1.082 56 A CA -0.036 51.974 52.037 -0.045 0.000 0.789 56 A CB 0.307 19.319 19.000 0.020 0.000 1.025 56 A HN 0.776 nan 8.150 nan 0.000 0.490 57 I N 3.013 123.445 120.570 -0.229 0.000 2.337 57 I HA 0.118 4.288 4.170 0.000 0.000 0.291 57 I C -0.385 175.650 176.117 -0.136 0.000 1.046 57 I CA -0.319 60.823 61.300 -0.263 0.000 1.324 57 I CB 0.563 38.184 38.000 -0.631 0.000 1.409 57 I HN 0.366 nan 8.210 nan 0.000 0.494 58 I N 7.963 128.503 120.570 -0.050 0.000 2.416 58 I HA 0.258 4.428 4.170 0.000 0.000 0.288 58 I C 0.336 176.473 176.117 0.034 0.000 1.051 58 I CA -0.152 61.143 61.300 -0.009 0.000 1.375 58 I CB 0.834 38.842 38.000 0.013 0.000 1.407 58 I HN 0.278 nan 8.210 nan 0.000 0.516 59 V N 5.035 124.974 119.914 0.042 0.000 3.102 59 V HA 0.706 4.826 4.120 0.000 0.000 0.312 59 V C -2.824 173.309 176.094 0.065 0.000 1.135 59 V CA -2.583 59.763 62.300 0.077 0.000 1.022 59 V CB 1.807 33.708 31.823 0.130 0.000 1.056 59 V HN 0.423 nan 8.190 nan 0.000 0.436 60 P HA 0.347 nan 4.420 nan 0.000 0.272 60 P C -0.262 177.091 177.300 0.088 0.000 1.223 60 P CA 0.300 63.436 63.100 0.061 0.000 0.784 60 P CB 0.431 32.155 31.700 0.040 0.000 0.923 61 A N 2.469 125.339 122.820 0.083 0.000 2.511 61 A HA 0.422 4.742 4.320 0.000 0.000 0.242 61 A C 1.528 179.174 177.584 0.103 0.000 1.069 61 A CA 0.814 52.922 52.037 0.118 0.000 0.763 61 A CB -1.397 17.662 19.000 0.098 0.000 1.001 61 A HN 0.865 nan 8.150 nan 0.000 0.498 62 G N 1.101 110.003 108.800 0.170 0.000 2.199 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 62 G C 1.314 176.085 174.900 -0.215 0.000 0.982 62 G CA 1.155 46.245 45.100 -0.017 0.000 0.632 62 G HN 2.023 nan 8.290 nan 0.000 0.529 63 S N 0.286 115.986 115.700 -0.000 0.000 2.440 63 S HA -0.150 4.320 4.470 0.000 0.000 0.238 63 S C 2.071 176.594 174.600 -0.130 0.000 1.010 63 S CA 1.657 59.844 58.200 -0.022 0.000 0.972 63 S CB -0.983 62.298 63.200 0.135 0.000 0.774 63 S HN 1.283 nan 8.310 nan 0.000 0.501 64 W N 2.469 123.632 121.300 -0.228 0.000 2.364 64 W HA -0.046 4.614 4.660 0.000 0.000 0.281 64 W C 1.116 177.472 176.519 -0.271 0.000 1.219 64 W CA 0.913 57.900 57.345 -0.598 0.000 1.220 64 W CB -0.763 28.326 29.460 -0.618 0.000 1.127 64 W HN 0.307 nan 8.180 nan 0.000 0.556 65 K N 0.833 120.633 120.400 -1.001 0.000 2.280 65 K HA -0.101 4.219 4.320 0.000 0.000 0.202 65 K C 1.798 178.181 176.600 -0.361 0.000 1.047 65 K CA 2.063 57.804 56.287 -0.909 0.000 0.942 65 K CB -0.313 31.498 32.500 -1.149 0.000 0.739 65 K HN 0.271 nan 8.250 nan 0.000 0.457 66 T N -2.824 111.579 114.554 -0.250 0.000 3.145 66 T HA 0.401 4.751 4.350 0.000 0.000 0.281 66 T C 0.359 175.032 174.700 -0.046 0.000 1.003 66 T CA -0.560 61.461 62.100 -0.132 0.000 0.901 66 T CB 0.466 69.247 68.868 -0.145 0.000 1.112 66 T HN 0.071 nan 8.240 nan 0.000 0.535 67 A N 2.641 125.449 122.820 -0.020 0.000 2.407 67 A HA 0.614 4.935 4.320 0.000 0.000 0.248 67 A C -2.342 175.336 177.584 0.157 0.000 1.082 67 A CA -1.376 50.656 52.037 -0.008 0.000 0.785 67 A CB -0.315 18.574 19.000 -0.184 0.000 1.020 67 A HN 0.257 nan 8.150 nan 0.000 0.489 68 P HA 0.000 nan 4.420 nan 0.000 0.264 68 P C 0.778 178.173 177.300 0.158 0.000 1.179 68 P CA 0.128 63.272 63.100 0.073 0.000 0.763 68 P CB 0.369 32.089 31.700 0.033 0.000 0.806 69 R N 3.037 123.559 120.500 0.037 0.000 2.241 69 R HA -0.145 4.195 4.340 0.000 0.000 0.224 69 R C 1.200 177.551 176.300 0.084 0.000 1.101 69 R CA 1.546 57.612 56.100 -0.056 0.000 0.995 69 R CB -0.243 29.987 30.300 -0.116 0.000 0.870 69 R HN 0.570 nan 8.270 nan 0.000 0.463 70 D N -0.327 120.123 120.400 0.083 0.000 2.347 70 D HA -0.101 4.540 4.640 0.000 0.000 0.215 70 D C 0.003 176.356 176.300 0.088 0.000 0.976 70 D CA 0.254 54.296 54.000 0.070 0.000 0.884 70 D CB -0.051 40.772 40.800 0.039 0.000 0.915 70 D HN 0.123 nan 8.370 nan 0.000 0.526 71 R N 0.734 121.309 120.500 0.125 0.000 2.543 71 R HA 0.406 4.746 4.340 0.000 0.000 0.277 71 R C 0.182 176.505 176.300 0.037 0.000 1.074 71 R CA -0.306 55.837 56.100 0.071 0.000 1.076 71 R CB 1.368 31.675 30.300 0.011 0.000 0.993 71 R HN 0.097 nan 8.270 nan 0.000 0.459 72 I N 4.462 125.034 120.570 0.004 0.000 2.325 72 I HA 0.139 4.309 4.170 0.000 0.000 0.291 72 I C 0.162 176.211 176.117 -0.114 0.000 1.019 72 I CA -0.540 60.731 61.300 -0.048 0.000 1.302 72 I CB 0.948 38.918 38.000 -0.050 0.000 1.401 72 I HN 0.283 nan 8.210 nan 0.000 0.485 73 I N 7.708 128.099 120.570 -0.297 0.000 2.312 73 I HA 0.315 4.485 4.170 0.000 0.000 0.291 73 I C 0.030 176.030 176.117 -0.195 0.000 1.031 73 I CA -0.149 60.927 61.300 -0.373 0.000 1.293 73 I CB 0.861 38.358 38.000 -0.839 0.000 1.403 73 I HN 0.507 nan 8.210 nan 0.000 0.484 74 I N 5.355 125.886 120.570 -0.064 0.000 2.404 74 I HA 0.786 4.956 4.170 0.000 0.000 0.293 74 I C 0.016 176.148 176.117 0.024 0.000 0.992 74 I CA 0.030 61.337 61.300 0.012 0.000 1.149 74 I CB 1.779 39.807 38.000 0.046 0.000 1.315 74 I HN 0.662 nan 8.210 nan 0.000 0.446 75 G N 5.302 114.138 108.800 0.059 0.000 2.687 75 G HA2 0.388 4.348 3.960 0.000 0.000 0.291 75 G HA3 0.388 4.348 3.960 0.000 0.000 0.291 75 G C -0.885 174.103 174.900 0.146 0.000 1.420 75 G CA -0.527 44.614 45.100 0.068 0.000 0.796 75 G HN 0.580 nan 8.290 nan 0.000 0.485 76 L N -0.902 120.416 121.223 0.159 0.000 2.276 76 L HA 0.522 4.862 4.340 0.000 0.000 0.194 76 L C 1.158 178.190 176.870 0.269 0.000 1.099 76 L CA 1.110 56.097 54.840 0.245 0.000 0.800 76 L CB -0.301 41.857 42.059 0.166 0.000 0.994 76 L HN 0.279 nan 8.230 nan 0.000 0.475 77 K N 1.185 121.670 120.400 0.141 0.000 2.127 77 K HA 0.190 4.510 4.320 0.000 0.000 0.240 77 K C 0.078 176.751 176.600 0.121 0.000 1.024 77 K CA -0.564 55.800 56.287 0.130 0.000 0.918 77 K CB 0.296 32.824 32.500 0.046 0.000 1.108 77 K HN 0.233 nan 8.250 nan 0.000 0.485 81 E N 0.894 121.085 120.200 -0.015 0.000 2.333 81 E HA -0.128 4.222 4.350 0.000 0.000 0.198 81 E C 0.860 177.440 176.600 -0.032 0.000 1.007 81 E CA 1.939 58.324 56.400 -0.026 0.000 0.845 81 E CB 0.242 29.935 29.700 -0.012 0.000 0.766 81 E HN 0.641 nan 8.360 nan 0.000 0.507 82 T N -1.459 113.085 114.554 -0.016 0.000 3.055 82 T HA -0.018 4.332 4.350 0.000 0.000 0.265 82 T C 0.492 175.187 174.700 -0.008 0.000 1.111 82 T CA 0.020 62.117 62.100 -0.006 0.000 1.118 82 T CB 0.019 68.894 68.868 0.011 0.000 0.909 82 T HN -0.116 nan 8.240 nan 0.000 0.501 83 D N 2.571 122.949 120.400 -0.036 0.000 2.308 83 D HA 0.321 4.962 4.640 0.000 0.000 0.251 83 D C 1.167 177.336 176.300 -0.217 0.000 1.127 83 D CA 0.266 54.211 54.000 -0.092 0.000 0.876 83 D CB 1.647 42.336 40.800 -0.184 0.000 1.176 83 D HN 0.435 nan 8.370 nan 0.000 0.446 84 T N -1.307 113.143 114.554 -0.172 0.000 3.058 84 T HA 0.141 4.492 4.350 0.000 0.000 0.278 84 T C 0.721 175.332 174.700 -0.149 0.000 0.974 84 T CA -0.533 61.471 62.100 -0.160 0.000 0.893 84 T CB -0.444 68.394 68.868 -0.051 0.000 1.138 84 T HN 0.255 nan 8.240 nan 0.000 0.529 85 F N 1.767 121.696 119.950 -0.034 0.000 2.496 85 F HA 0.676 5.204 4.527 0.000 0.000 0.344 85 F C -2.806 172.969 175.800 -0.042 0.000 1.155 85 F CA -3.107 54.870 58.000 -0.037 0.000 1.302 85 F CB -0.989 37.984 39.000 -0.044 0.000 1.159 85 F HN -0.212 nan 8.300 nan 0.000 0.595 86 P HA 0.136 nan 4.420 nan 0.000 0.266 86 P C -0.761 176.628 177.300 0.149 0.000 1.195 86 P CA 0.021 63.168 63.100 0.078 0.000 0.768 86 P CB 0.554 32.305 31.700 0.085 0.000 0.838 87 L N 3.585 124.803 121.223 -0.009 0.000 2.264 87 L HA 0.162 4.502 4.340 0.000 0.000 0.287 87 L C 1.415 178.390 176.870 0.175 0.000 1.039 87 L CA -0.483 54.388 54.840 0.053 0.000 0.829 87 L CB 1.079 42.837 42.059 -0.501 0.000 1.211 87 L HN 0.269 nan 8.230 nan 0.000 0.427 88 V N -1.077 118.961 119.914 0.208 0.000 3.354 88 V HA 0.083 4.203 4.120 0.000 0.000 0.258 88 V C 0.885 176.999 176.094 0.032 0.000 1.159 88 V CA 0.248 62.594 62.300 0.078 0.000 1.125 88 V CB -0.787 30.997 31.823 -0.065 0.000 0.774 88 V HN 0.673 nan 8.190 nan 0.000 0.464 89 H N 0.746 119.972 119.070 0.259 0.000 2.505 89 H HA 0.588 5.144 4.556 0.000 0.000 0.358 89 H C -0.182 175.250 175.328 0.172 0.000 1.304 89 H CA -0.479 55.648 56.048 0.132 0.000 1.393 89 H CB 0.519 30.242 29.762 -0.064 0.000 1.591 89 H HN 0.360 nan 8.280 nan 0.000 0.595 90 E N 1.112 121.430 120.200 0.196 0.000 2.200 90 E HA 0.155 4.505 4.350 0.000 0.000 0.283 90 E C -0.591 176.049 176.600 0.066 0.000 1.015 90 E CA -0.334 56.145 56.400 0.132 0.000 0.819 90 E CB 0.647 30.450 29.700 0.172 0.000 1.081 90 E HN 0.427 nan 8.360 nan 0.000 0.397 91 H N 2.578 121.708 119.070 0.101 0.000 2.524 91 H HA 0.445 5.001 4.556 0.000 0.000 0.353 91 H C -0.397 175.000 175.328 0.114 0.000 1.136 91 H CA -0.677 55.429 56.048 0.096 0.000 1.193 91 H CB 1.575 31.438 29.762 0.168 0.000 1.558 91 H HN 0.352 nan 8.280 nan 0.000 0.515 92 I N 3.262 123.952 120.570 0.200 0.000 2.418 92 I HA 0.214 4.385 4.170 0.000 0.000 0.287 92 I C -0.438 175.760 176.117 0.134 0.000 1.008 92 I CA -0.265 61.154 61.300 0.197 0.000 1.104 92 I CB 1.483 39.582 38.000 0.164 0.000 1.264 92 I HN 0.636 nan 8.210 nan 0.000 0.438 93 Q N 4.687 124.533 119.800 0.076 0.000 2.943 93 Q HA 0.384 4.724 4.340 0.000 0.000 0.305 93 Q C -1.869 174.082 176.000 -0.081 0.000 0.873 93 Q CA -0.921 54.913 55.803 0.051 0.000 0.773 93 Q CB 1.226 30.017 28.738 0.087 0.000 1.501 93 Q HN 0.315 nan 8.270 nan 0.000 0.442 94 F N 1.023 120.957 119.950 -0.027 0.000 2.350 94 F HA 0.601 5.129 4.527 0.000 0.000 0.365 94 F C 0.803 176.434 175.800 -0.282 0.000 1.122 94 F CA 0.129 57.998 58.000 -0.218 0.000 1.139 94 F CB 1.636 40.486 39.000 -0.250 0.000 1.220 94 F HN 0.848 nan 8.300 nan 0.000 0.499 95 A N 1.949 124.679 122.820 -0.150 0.000 2.147 95 A HA 0.056 4.377 4.320 0.000 0.000 0.211 95 A C 0.666 178.246 177.584 -0.006 0.000 1.160 95 A CA 0.135 52.134 52.037 -0.065 0.000 0.781 95 A CB -0.510 18.442 19.000 -0.080 0.000 0.842 95 A HN 0.778 nan 8.150 nan 0.000 0.475 96 H N -1.341 117.748 119.070 0.031 0.000 2.672 96 H HA -0.173 4.383 4.556 0.000 0.000 0.325 96 H C 0.720 176.057 175.328 0.015 0.000 1.158 96 H CA 0.903 56.978 56.048 0.046 0.000 1.134 96 H CB -2.051 27.750 29.762 0.065 0.000 1.553 96 H HN 0.940 nan 8.280 nan 0.000 0.419 97 C N -2.441 116.840 119.300 -0.032 0.000 3.486 97 C HA 0.322 4.782 4.460 0.000 0.000 0.264 97 C C 1.059 176.035 174.990 -0.022 0.000 1.756 97 C CA -0.700 58.363 59.018 0.075 0.000 1.764 97 C CB -0.867 26.983 27.740 0.182 0.000 3.238 97 C HN 0.376 nan 8.230 nan 0.000 0.524 98 Y N 1.425 121.549 120.300 -0.293 0.000 2.467 98 Y HA 0.376 4.926 4.550 0.000 0.000 0.250 98 Y C 1.423 177.065 175.900 -0.431 0.000 1.155 98 Y CA -0.298 57.362 58.100 -0.733 0.000 1.249 98 Y CB -0.125 37.778 38.460 -0.927 0.000 1.146 98 Y HN 0.438 nan 8.280 nan 0.000 0.524 99 K N 0.446 120.795 120.400 -0.086 0.000 2.861 99 K HA 0.127 4.447 4.320 0.000 0.000 0.210 99 K C -0.674 175.835 176.600 -0.151 0.000 1.112 99 K CA -0.023 56.234 56.287 -0.050 0.000 1.076 99 K CB 0.410 32.966 32.500 0.093 0.000 0.853 99 K HN -0.043 nan 8.250 nan 0.000 0.463 100 D N 1.311 121.438 120.400 -0.454 0.000 2.837 100 D HA -0.174 4.466 4.640 0.000 0.000 0.230 100 D C -0.417 175.897 176.300 0.024 0.000 1.152 100 D CA 1.150 54.862 54.000 -0.481 0.000 0.736 100 D CB -0.950 39.732 40.800 -0.197 0.000 1.084 100 D HN 0.354 nan 8.370 nan 0.000 0.429 101 Q N -0.128 119.723 119.800 0.085 0.000 2.432 101 Q HA 0.416 4.756 4.340 0.000 0.000 0.264 101 Q C 0.586 176.760 176.000 0.291 0.000 1.035 101 Q CA 0.453 56.359 55.803 0.171 0.000 0.908 101 Q CB 0.479 29.307 28.738 0.151 0.000 1.280 101 Q HN 0.342 nan 8.270 nan 0.000 0.455 102 A N 1.709 124.640 122.820 0.184 0.000 2.561 102 A HA 0.377 4.697 4.320 0.000 0.000 0.251 102 A C 1.208 178.876 177.584 0.139 0.000 1.062 102 A CA 0.652 52.782 52.037 0.154 0.000 0.761 102 A CB -1.069 17.981 19.000 0.083 0.000 0.986 102 A HN 1.147 nan 8.150 nan 0.000 0.510 103 G N 1.956 110.814 108.800 0.097 0.000 2.136 103 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 103 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 103 G C 0.789 175.711 174.900 0.037 0.000 0.989 103 G CA 0.737 45.844 45.100 0.013 0.000 0.682 103 G HN 1.644 nan 8.290 nan 0.000 0.522 104 W N 0.123 121.447 121.300 0.040 0.000 2.363 104 W HA -0.107 4.553 4.660 0.000 0.000 0.296 104 W C 1.507 178.064 176.519 0.063 0.000 1.212 104 W CA 1.525 58.902 57.345 0.054 0.000 1.260 104 W CB -0.896 28.601 29.460 0.061 0.000 1.131 104 W HN 0.411 nan 8.180 nan 0.000 0.530 105 Q N 1.324 120.623 119.800 -0.835 0.000 2.084 105 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 105 Q C 1.961 177.800 176.000 -0.269 0.000 0.978 105 Q CA 2.277 57.626 55.803 -0.756 0.000 0.844 105 Q CB -0.822 27.352 28.738 -0.940 0.000 0.898 105 Q HN 0.497 nan 8.270 nan 0.000 0.426 106 N N -0.480 118.098 118.700 -0.203 0.000 2.166 106 N HA -0.139 4.601 4.740 0.000 0.000 0.186 106 N C 1.603 177.088 175.510 -0.041 0.000 1.019 106 N CA 1.085 54.070 53.050 -0.107 0.000 0.856 106 N CB 0.029 38.460 38.487 -0.093 0.000 0.993 106 N HN 0.004 nan 8.380 nan 0.000 0.426 107 V N 2.126 122.053 119.914 0.021 0.000 2.255 107 V HA -0.178 3.942 4.120 0.000 0.000 0.247 107 V C 1.522 177.742 176.094 0.210 0.000 1.051 107 V CA 1.272 63.628 62.300 0.093 0.000 1.018 107 V CB -0.502 31.425 31.823 0.173 0.000 0.641 107 V HN 0.214 nan 8.190 nan 0.000 0.445 111 F N 1.878 121.861 119.950 0.055 0.000 2.146 111 F HA 0.021 4.548 4.527 0.000 0.000 0.298 111 F C 2.353 178.222 175.800 0.115 0.000 1.096 111 F CA 1.418 59.496 58.000 0.130 0.000 1.275 111 F CB -0.133 39.044 39.000 0.295 0.000 1.008 111 F HN -0.072 nan 8.300 nan 0.000 0.480 112 I N 0.038 120.766 120.570 0.264 0.000 2.163 112 I HA -0.320 3.851 4.170 0.000 0.000 0.243 112 I C 2.450 178.497 176.117 -0.117 0.000 1.085 112 I CA 1.382 62.723 61.300 0.068 0.000 1.347 112 I CB -0.387 37.625 38.000 0.020 0.000 1.044 112 I HN 0.025 nan 8.210 nan 0.000 0.408 113 K N 1.485 121.838 120.400 -0.079 0.000 2.057 113 K HA -0.111 4.209 4.320 0.000 0.000 0.207 113 K C 1.780 178.294 176.600 -0.144 0.000 1.049 113 K CA 1.756 57.970 56.287 -0.121 0.000 0.931 113 K CB -0.648 31.820 32.500 -0.054 0.000 0.714 113 K HN 0.304 nan 8.250 nan 0.000 0.440 114 G N -1.668 107.105 108.800 -0.045 0.000 3.042 114 G HA2 -0.054 3.906 3.960 0.000 0.000 0.212 114 G HA3 -0.054 3.906 3.960 0.000 0.000 0.212 114 G C -0.525 174.461 174.900 0.143 0.000 1.166 114 G CA 0.187 45.316 45.100 0.048 0.000 0.767 114 G HN 0.573 nan 8.290 nan 0.000 0.546 115 H N -1.179 117.977 119.070 0.143 0.000 2.899 115 H HA -0.149 4.408 4.556 0.000 0.000 0.282 115 H C 1.354 176.789 175.328 0.179 0.000 1.198 115 H CA 0.696 56.834 56.048 0.149 0.000 1.140 115 H CB -1.515 28.302 29.762 0.091 0.000 1.317 115 H HN 0.520 nan 8.280 nan 0.000 0.375 116 G N -0.205 108.788 108.800 0.322 0.000 2.557 116 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 116 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 116 G C -0.113 174.935 174.900 0.247 0.000 1.237 116 G CA 0.149 45.456 45.100 0.346 0.000 0.978 116 G HN 0.169 nan 8.290 nan 0.000 0.498 117 T N -0.310 114.237 114.554 -0.013 0.000 2.893 117 T HA 0.456 4.806 4.350 0.000 0.000 0.293 117 T C -1.237 172.799 174.700 -1.107 0.000 1.027 117 T CA -0.321 61.328 62.100 -0.751 0.000 0.988 117 T CB 1.802 70.325 68.868 -0.575 0.000 1.043 117 T HN 0.479 nan 8.240 nan 0.000 0.461 118 L N 3.052 123.067 121.223 -2.014 0.000 2.325 118 L HA 0.602 4.942 4.340 0.000 0.000 0.281 118 L C -1.818 174.579 176.870 -0.788 0.000 1.004 118 L CA -0.611 53.445 54.840 -1.306 0.000 0.823 118 L CB 0.655 41.835 42.059 -1.464 0.000 1.236 118 L HN 0.680 nan 8.230 nan 0.000 0.415 119 Y N 3.754 123.956 120.300 -0.164 0.000 2.587 119 Y HA 0.330 4.881 4.550 0.000 0.000 0.328 119 Y C 0.145 176.077 175.900 0.054 0.000 0.980 119 Y CA -0.654 57.488 58.100 0.071 0.000 1.272 119 Y CB 0.920 39.552 38.460 0.287 0.000 1.094 119 Y HN 0.554 nan 8.280 nan 0.000 0.503 120 D N 3.740 124.240 120.400 0.166 0.000 2.343 120 D HA 0.070 4.710 4.640 0.000 0.000 0.255 120 D C 0.998 177.312 176.300 0.023 0.000 1.187 120 D CA 0.264 54.294 54.000 0.050 0.000 0.875 120 D CB 1.224 42.033 40.800 0.015 0.000 1.136 120 D HN 0.675 nan 8.370 nan 0.000 0.469 121 L N 3.309 124.371 121.223 -0.268 0.000 2.127 121 L HA -0.163 4.178 4.340 0.000 0.000 0.211 121 L C 2.302 178.892 176.870 -0.468 0.000 1.089 121 L CA 1.029 55.574 54.840 -0.491 0.000 0.757 121 L CB -0.238 41.218 42.059 -1.005 0.000 0.899 121 L HN 0.568 nan 8.230 nan 0.000 0.434 122 E N 0.083 120.038 120.200 -0.409 0.000 2.268 122 E HA -0.183 4.167 4.350 0.000 0.000 0.195 122 E C 1.245 177.612 176.600 -0.390 0.000 0.995 122 E CA 0.978 57.283 56.400 -0.158 0.000 0.836 122 E CB 0.161 29.822 29.700 -0.065 0.000 0.763 122 E HN 0.494 nan 8.360 nan 0.000 0.491 123 F N 0.103 120.069 119.950 0.026 0.000 2.661 123 F HA 0.284 4.812 4.527 0.000 0.000 0.306 123 F C 0.111 175.910 175.800 -0.000 0.000 1.094 123 F CA -0.384 57.656 58.000 0.066 0.000 1.254 123 F CB 0.457 39.555 39.000 0.164 0.000 1.040 123 F HN -0.147 nan 8.300 nan 0.000 0.562 124 L N 3.081 124.328 121.223 0.040 0.000 2.433 124 L HA 0.200 4.540 4.340 0.000 0.000 0.275 124 L C 0.202 177.000 176.870 -0.120 0.000 1.128 124 L CA 0.233 55.008 54.840 -0.107 0.000 0.875 124 L CB 0.055 41.960 42.059 -0.258 0.000 1.171 124 L HN 0.304 nan 8.230 nan 0.000 0.463 125 E N 2.254 122.388 120.200 -0.110 0.000 2.369 125 E HA 0.403 4.753 4.350 0.000 0.000 0.270 125 E C -1.089 175.440 176.600 -0.119 0.000 0.909 125 E CA -1.154 55.191 56.400 -0.092 0.000 0.775 125 E CB 1.357 31.040 29.700 -0.028 0.000 1.270 125 E HN 0.507 nan 8.360 nan 0.000 0.445 126 N N 0.906 119.545 118.700 -0.101 0.000 2.322 126 N HA -0.001 4.739 4.740 0.000 0.000 0.270 126 N C 0.030 175.501 175.510 -0.065 0.000 1.286 126 N CA -0.231 52.761 53.050 -0.098 0.000 0.948 126 N CB 0.070 38.506 38.487 -0.085 0.000 1.164 126 N HN 0.457 nan 8.380 nan 0.000 0.551 127 D N -1.396 118.971 120.400 -0.055 0.000 2.350 127 D HA -0.073 4.567 4.640 0.000 0.000 0.216 127 D C 0.908 177.195 176.300 -0.022 0.000 0.968 127 D CA 1.001 54.980 54.000 -0.035 0.000 0.894 127 D CB -0.089 40.693 40.800 -0.029 0.000 0.909 127 D HN 0.491 nan 8.370 nan 0.000 0.520 128 Q N -0.906 118.880 119.800 -0.023 0.000 2.408 128 Q HA 0.301 4.641 4.340 0.000 0.000 0.205 128 Q C 1.426 177.423 176.000 -0.006 0.000 0.919 128 Q CA 0.649 56.444 55.803 -0.013 0.000 0.932 128 Q CB 0.611 29.341 28.738 -0.013 0.000 1.058 128 Q HN 0.245 nan 8.270 nan 0.000 0.517 129 G N 0.488 109.282 108.800 -0.010 0.000 2.159 129 G HA2 -0.295 3.665 3.960 0.000 0.000 0.227 129 G HA3 -0.295 3.665 3.960 0.000 0.000 0.227 129 G C 0.068 174.968 174.900 0.001 0.000 0.986 129 G CA -0.023 45.078 45.100 0.002 0.000 0.651 129 G HN 0.258 nan 8.290 nan 0.000 0.523 130 R N 0.802 121.294 120.500 -0.013 0.000 2.357 130 R HA 0.557 4.897 4.340 0.000 0.000 0.296 130 R C 0.707 176.987 176.300 -0.033 0.000 1.052 130 R CA -0.761 55.330 56.100 -0.014 0.000 0.988 130 R CB 0.406 30.696 30.300 -0.015 0.000 1.025 130 R HN 0.263 nan 8.270 nan 0.000 0.469 131 R N 2.400 122.884 120.500 -0.025 0.000 2.570 131 R HA -0.037 4.304 4.340 0.000 0.000 0.277 131 R C 1.478 177.735 176.300 -0.071 0.000 1.039 131 R CA 0.119 56.193 56.100 -0.044 0.000 1.065 131 R CB 0.728 31.018 30.300 -0.017 0.000 0.964 131 R HN 0.646 nan 8.270 nan 0.000 0.428 132 V N 0.221 120.062 119.914 -0.122 0.000 2.719 132 V HA 0.180 4.301 4.120 0.000 0.000 0.252 132 V C 0.631 176.606 176.094 -0.199 0.000 1.065 132 V CA 1.244 63.443 62.300 -0.169 0.000 1.086 132 V CB -0.228 31.455 31.823 -0.234 0.000 0.700 132 V HN 0.687 nan 8.190 nan 0.000 0.467 133 A N -0.715 121.992 122.820 -0.188 0.000 2.465 133 A HA 0.949 5.269 4.320 0.000 0.000 0.292 133 A C -0.502 177.119 177.584 0.061 0.000 1.041 133 A CA 0.167 52.048 52.037 -0.259 0.000 0.718 133 A CB 1.390 19.918 19.000 -0.787 0.000 1.266 133 A HN 1.425 nan 8.150 nan 0.000 0.403 134 A N 0.696 123.587 122.820 0.118 0.000 2.535 134 A HA 0.889 5.210 4.320 0.000 0.000 0.296 134 A C -1.156 176.452 177.584 0.040 0.000 1.248 134 A CA -0.441 51.725 52.037 0.217 0.000 0.686 134 A CB 0.402 19.529 19.000 0.211 0.000 1.315 134 A HN 1.088 nan 8.150 nan 0.000 0.460 135 F N 0.346 120.488 119.950 0.321 0.000 2.850 135 F HA 0.314 4.841 4.527 0.000 0.000 0.329 135 F C 1.830 177.778 175.800 0.246 0.000 1.182 135 F CA 0.162 58.340 58.000 0.297 0.000 1.270 135 F CB 0.611 39.715 39.000 0.175 0.000 0.979 135 F HN 0.685 nan 8.300 nan 0.000 0.506 136 G N 0.667 109.672 108.800 0.342 0.000 2.491 136 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 136 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 136 G C 1.645 176.679 174.900 0.223 0.000 1.180 136 G CA 0.926 46.174 45.100 0.247 0.000 0.774 136 G HN 0.380 nan 8.290 nan 0.000 0.562 137 F N 0.365 120.383 119.950 0.114 0.000 2.065 137 F HA -0.122 4.405 4.527 0.000 0.000 0.298 137 F C 2.403 178.113 175.800 -0.149 0.000 1.112 137 F CA 1.542 59.525 58.000 -0.028 0.000 1.212 137 F CB -0.210 38.765 39.000 -0.041 0.000 0.975 137 F HN 0.172 nan 8.300 nan 0.000 0.476 138 Y N -0.119 120.376 120.300 0.325 0.000 2.561 138 Y HA 0.114 4.664 4.550 0.000 0.000 0.291 138 Y C 2.279 178.248 175.900 0.116 0.000 1.141 138 Y CA 0.508 58.705 58.100 0.161 0.000 1.303 138 Y CB -1.017 37.500 38.460 0.095 0.000 1.015 138 Y HN 0.174 nan 8.280 nan 0.000 0.547 139 A N -0.307 122.639 122.820 0.210 0.000 1.897 139 A HA -0.023 4.297 4.320 0.000 0.000 0.215 139 A C 2.569 180.171 177.584 0.030 0.000 1.181 139 A CA 1.561 53.670 52.037 0.120 0.000 0.620 139 A CB -1.218 17.851 19.000 0.115 0.000 0.821 139 A HN 0.420 nan 8.150 nan 0.000 0.443 140 G N -1.549 107.230 108.800 -0.034 0.000 2.403 140 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 140 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 140 G C 1.435 176.236 174.900 -0.164 0.000 1.154 140 G CA 0.989 46.011 45.100 -0.130 0.000 0.784 140 G HN 0.420 nan 8.290 nan 0.000 0.538 141 F N 2.292 122.048 119.950 -0.324 0.000 2.075 141 F HA 0.060 4.587 4.527 0.000 0.000 0.297 141 F C 2.838 178.554 175.800 -0.141 0.000 1.113 141 F CA 1.519 59.352 58.000 -0.278 0.000 1.218 141 F CB -0.233 38.613 39.000 -0.257 0.000 0.984 141 F HN 0.216 nan 8.300 nan 0.000 0.472 142 A N 0.087 123.037 122.820 0.216 0.000 1.902 142 A HA -0.052 4.269 4.320 0.000 0.000 0.217 142 A C 2.471 180.009 177.584 -0.076 0.000 1.181 142 A CA 1.669 53.756 52.037 0.083 0.000 0.623 142 A CB -1.800 17.259 19.000 0.099 0.000 0.818 142 A HN 0.510 nan 8.150 nan 0.000 0.443 143 G N -0.456 108.289 108.800 -0.090 0.000 2.421 143 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 143 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 143 G C 1.758 176.548 174.900 -0.182 0.000 1.171 143 G CA 1.516 46.533 45.100 -0.139 0.000 0.775 143 G HN 0.811 nan 8.290 nan 0.000 0.543 144 A N 1.124 123.807 122.820 -0.228 0.000 1.933 144 A HA 0.276 4.596 4.320 0.000 0.000 0.218 144 A C 2.821 180.241 177.584 -0.272 0.000 1.175 144 A CA 2.228 54.101 52.037 -0.274 0.000 0.628 144 A CB -0.776 18.005 19.000 -0.365 0.000 0.814 144 A HN 0.795 nan 8.150 nan 0.000 0.444 145 A N -0.132 122.510 122.820 -0.296 0.000 1.877 145 A HA -0.073 4.247 4.320 0.000 0.000 0.216 145 A C 2.150 179.630 177.584 -0.173 0.000 1.186 145 A CA 1.565 53.446 52.037 -0.259 0.000 0.620 145 A CB -0.612 18.238 19.000 -0.250 0.000 0.822 145 A HN 0.476 nan 8.150 nan 0.000 0.443 146 L N -0.877 120.248 121.223 -0.163 0.000 2.141 146 L HA -0.077 4.263 4.340 0.000 0.000 0.209 146 L C 2.792 179.603 176.870 -0.097 0.000 1.094 146 L CA 0.865 55.621 54.840 -0.139 0.000 0.763 146 L CB -0.836 41.117 42.059 -0.177 0.000 0.908 146 L HN 0.512 nan 8.230 nan 0.000 0.437 147 G N -0.137 108.598 108.800 -0.109 0.000 2.421 147 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 147 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 147 G C 1.598 176.507 174.900 0.015 0.000 1.171 147 G CA 0.843 45.904 45.100 -0.065 0.000 0.775 147 G HN 0.169 nan 8.290 nan 0.000 0.543 148 V N 0.682 120.579 119.914 -0.028 0.000 2.343 148 V HA -0.155 3.965 4.120 0.000 0.000 0.247 148 V C 2.931 179.147 176.094 0.203 0.000 1.051 148 V CA 1.893 64.231 62.300 0.062 0.000 1.036 148 V CB -0.460 31.316 31.823 -0.079 0.000 0.654 148 V HN 0.311 nan 8.190 nan 0.000 0.451 149 R N -0.079 120.477 120.500 0.093 0.000 2.096 149 R HA -0.206 4.134 4.340 0.000 0.000 0.235 149 R C 2.111 178.498 176.300 0.145 0.000 1.127 149 R CA 1.953 58.122 56.100 0.114 0.000 0.968 149 R CB -0.440 29.876 30.300 0.027 0.000 0.861 149 R HN 0.586 nan 8.270 nan 0.000 0.440 150 D N -0.298 120.161 120.400 0.099 0.000 2.123 150 D HA -0.189 4.452 4.640 0.000 0.000 0.200 150 D C 1.679 178.097 176.300 0.198 0.000 0.976 150 D CA 0.866 54.924 54.000 0.096 0.000 0.831 150 D CB -0.122 40.693 40.800 0.024 0.000 0.974 150 D HN 0.247 nan 8.370 nan 0.000 0.469 151 W N 1.339 122.674 121.300 0.059 0.000 2.335 151 W HA -0.155 4.505 4.660 0.000 0.000 0.311 151 W C 2.196 178.779 176.519 0.107 0.000 1.213 151 W CA 2.533 59.921 57.345 0.072 0.000 1.274 151 W CB -0.581 28.909 29.460 0.050 0.000 1.148 151 W HN 0.036 nan 8.180 nan 0.000 0.498 152 A N -0.195 122.752 122.820 0.212 0.000 1.902 152 A HA -0.203 4.118 4.320 0.000 0.000 0.217 152 A C 1.971 179.527 177.584 -0.047 0.000 1.181 152 A CA 1.559 53.587 52.037 -0.015 0.000 0.623 152 A CB -1.542 17.618 19.000 0.267 0.000 0.818 152 A HN 0.500 nan 8.150 nan 0.000 0.443 153 F N 0.765 120.688 119.950 -0.044 0.000 2.126 153 F HA -0.185 4.342 4.527 0.000 0.000 0.299 153 F C 2.106 177.899 175.800 -0.011 0.000 1.096 153 F CA 2.199 60.185 58.000 -0.023 0.000 1.255 153 F CB -0.099 38.821 39.000 -0.134 0.000 0.997 153 F HN 0.129 nan 8.300 nan 0.000 0.479 154 K N -0.505 119.908 120.400 0.022 0.000 2.283 154 K HA -0.152 4.169 4.320 0.000 0.000 0.202 154 K C 1.852 178.313 176.600 -0.232 0.000 1.048 154 K CA 0.989 57.226 56.287 -0.083 0.000 0.948 154 K CB -0.081 32.378 32.500 -0.068 0.000 0.742 154 K HN 0.344 nan 8.250 nan 0.000 0.458 155 Q N -0.607 118.974 119.800 -0.364 0.000 2.331 155 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 155 Q C 1.661 177.493 176.000 -0.279 0.000 0.944 155 Q CA 1.306 56.882 55.803 -0.379 0.000 0.892 155 Q CB 0.323 28.725 28.738 -0.559 0.000 0.983 155 Q HN 0.408 nan 8.270 nan 0.000 0.482 156 T N -3.191 111.204 114.554 -0.265 0.000 3.044 156 T HA 0.220 4.571 4.350 0.000 0.000 0.260 156 T C 0.107 174.433 174.700 -0.622 0.000 1.019 156 T CA -0.191 61.697 62.100 -0.352 0.000 0.921 156 T CB 0.090 68.769 68.868 -0.314 0.000 1.053 156 T HN 0.084 nan 8.240 nan 0.000 0.533 157 H N 1.029 119.815 119.070 -0.474 0.000 2.946 157 H HA 0.677 5.233 4.556 0.000 0.000 0.365 157 H C -0.227 174.938 175.328 -0.271 0.000 1.197 157 H CA -0.735 55.034 56.048 -0.466 0.000 1.131 157 H CB 1.621 30.829 29.762 -0.924 0.000 1.849 157 H HN 0.216 nan 8.280 nan 0.000 0.555 158 S N -0.262 115.410 115.700 -0.046 0.000 2.632 158 S HA 0.070 4.540 4.470 0.000 0.000 0.267 158 S C 0.343 174.960 174.600 0.027 0.000 1.276 158 S CA -0.651 57.536 58.200 -0.022 0.000 0.998 158 S CB 0.797 63.988 63.200 -0.015 0.000 0.953 158 S HN 0.600 nan 8.310 nan 0.000 0.547 159 D N 0.653 121.068 120.400 0.024 0.000 2.351 159 D HA -0.066 4.574 4.640 0.000 0.000 0.216 159 D C 0.801 177.138 176.300 0.062 0.000 0.968 159 D CA 0.835 54.864 54.000 0.047 0.000 0.899 159 D CB -0.314 40.503 40.800 0.028 0.000 0.907 159 D HN 0.598 nan 8.370 nan 0.000 0.514 160 D N 0.723 121.156 120.400 0.055 0.000 2.348 160 D HA -0.033 4.608 4.640 0.000 0.000 0.216 160 D C 0.425 176.775 176.300 0.082 0.000 0.970 160 D CA 0.599 54.632 54.000 0.055 0.000 0.889 160 D CB 0.331 41.155 40.800 0.040 0.000 0.912 160 D HN 0.394 nan 8.370 nan 0.000 0.524 161 E N 0.782 121.064 120.200 0.136 0.000 2.207 161 E HA 0.304 4.654 4.350 0.000 0.000 0.270 161 E C -0.773 175.991 176.600 0.273 0.000 0.927 161 E CA -0.736 55.792 56.400 0.212 0.000 0.799 161 E CB 1.628 31.509 29.700 0.302 0.000 1.172 161 E HN -0.122 nan 8.360 nan 0.000 0.404 162 D N 1.144 121.595 120.400 0.084 0.000 2.340 162 D HA 0.215 4.855 4.640 0.000 0.000 0.240 162 D C -0.606 175.254 176.300 -0.733 0.000 1.001 162 D CA -0.795 53.104 54.000 -0.168 0.000 0.888 162 D CB 1.574 42.297 40.800 -0.129 0.000 1.310 162 D HN 0.165 nan 8.370 nan 0.000 0.474 163 L N 3.395 124.004 121.223 -1.023 0.000 2.601 163 L HA 0.129 4.469 4.340 0.000 0.000 0.277 163 L C -2.033 174.453 176.870 -0.640 0.000 1.219 163 L CA -0.254 53.845 54.840 -1.234 0.000 0.915 163 L CB -0.079 41.577 42.059 -0.673 0.000 1.160 163 L HN 0.187 nan 8.230 nan 0.000 0.494 164 P HA 0.150 nan 4.420 nan 0.000 0.274 164 P C -1.025 176.169 177.300 -0.177 0.000 1.256 164 P CA -0.598 62.355 63.100 -0.245 0.000 0.795 164 P CB 0.425 32.039 31.700 -0.142 0.000 1.038 165 A N 0.727 123.484 122.820 -0.105 0.000 2.565 165 A HA 0.298 4.618 4.320 0.000 0.000 0.237 165 A C 0.655 178.195 177.584 -0.074 0.000 1.053 165 A CA -0.007 51.990 52.037 -0.067 0.000 0.755 165 A CB -0.727 18.260 19.000 -0.021 0.000 0.980 165 A HN 0.426 nan 8.150 nan 0.000 0.506 166 V N 0.382 120.239 119.914 -0.095 0.000 2.975 166 V HA 0.936 5.057 4.120 0.000 0.000 0.318 166 V C 0.137 176.203 176.094 -0.046 0.000 1.077 166 V CA -0.451 61.772 62.300 -0.129 0.000 1.000 166 V CB 1.757 33.414 31.823 -0.277 0.000 1.066 166 V HN 0.916 nan 8.190 nan 0.000 0.452 167 S N 1.801 117.472 115.700 -0.049 0.000 2.588 167 S HA 0.697 5.167 4.470 0.000 0.000 0.275 167 S C -2.943 171.665 174.600 0.013 0.000 1.130 167 S CA -0.975 57.260 58.200 0.060 0.000 0.855 167 S CB 1.989 65.160 63.200 -0.049 0.000 1.116 167 S HN 0.796 nan 8.310 nan 0.000 0.472 168 P HA 0.198 nan 4.420 nan 0.000 0.267 168 P C -1.248 176.022 177.300 -0.049 0.000 1.200 168 P CA 0.192 63.387 63.100 0.159 0.000 0.772 168 P CB 0.138 31.910 31.700 0.120 0.000 0.855 169 Y N 2.983 123.286 120.300 0.005 0.000 2.387 169 Y HA 0.261 4.812 4.550 0.000 0.000 0.330 169 Y C -0.870 174.996 175.900 -0.056 0.000 1.133 169 Y CA -1.933 56.156 58.100 -0.019 0.000 1.152 169 Y CB 0.604 39.057 38.460 -0.012 0.000 1.215 169 Y HN 0.396 nan 8.280 nan 0.000 0.466 170 P HA -0.070 nan 4.420 nan 0.000 0.222 170 P C -0.927 176.352 177.300 -0.036 0.000 1.153 170 P CA 1.248 64.337 63.100 -0.019 0.000 0.798 170 P CB 0.540 32.229 31.700 -0.018 0.000 0.796 171 N N -2.528 116.182 118.700 0.017 0.000 2.961 171 N HA 0.063 4.804 4.740 0.000 0.000 0.245 171 N C 0.472 175.975 175.510 -0.012 0.000 1.404 171 N CA -0.842 52.190 53.050 -0.030 0.000 0.880 171 N CB 0.426 38.901 38.487 -0.020 0.000 1.461 171 N HN -0.307 nan 8.380 nan 0.000 0.510 172 E N 0.290 120.449 120.200 -0.068 0.000 2.085 172 E HA -0.283 4.067 4.350 0.000 0.000 0.194 172 E C 1.234 177.858 176.600 0.040 0.000 0.994 172 E CA 1.378 57.750 56.400 -0.045 0.000 0.801 172 E CB 0.059 29.699 29.700 -0.101 0.000 0.743 172 E HN 0.594 nan 8.360 nan 0.000 0.453 173 K N 0.027 120.452 120.400 0.041 0.000 2.063 173 K HA -0.199 4.122 4.320 0.000 0.000 0.208 173 K C 2.027 178.665 176.600 0.063 0.000 1.048 173 K CA 1.341 57.663 56.287 0.058 0.000 0.928 173 K CB -0.211 32.318 32.500 0.049 0.000 0.713 173 K HN 0.170 nan 8.250 nan 0.000 0.442 174 A N 1.106 123.974 122.820 0.079 0.000 1.902 174 A HA -0.156 4.164 4.320 0.000 0.000 0.217 174 A C 2.026 179.669 177.584 0.098 0.000 1.181 174 A CA 1.402 53.522 52.037 0.138 0.000 0.623 174 A CB -0.587 18.543 19.000 0.217 0.000 0.818 174 A HN 0.397 nan 8.150 nan 0.000 0.443 175 L N -0.075 121.097 121.223 -0.084 0.000 2.027 175 L HA -0.071 4.269 4.340 0.000 0.000 0.206 175 L C 2.356 179.104 176.870 -0.204 0.000 1.074 175 L CA 1.910 56.449 54.840 -0.501 0.000 0.745 175 L CB -0.652 41.103 42.059 -0.507 0.000 0.898 175 L HN 0.136 nan 8.230 nan 0.000 0.433 176 V N 0.181 120.077 119.914 -0.031 0.000 2.407 176 V HA -0.312 3.808 4.120 0.000 0.000 0.248 176 V C 2.674 178.771 176.094 0.007 0.000 1.055 176 V CA 2.111 64.412 62.300 0.002 0.000 1.049 176 V CB -0.807 31.063 31.823 0.078 0.000 0.662 176 V HN 0.557 nan 8.190 nan 0.000 0.455 177 K N 0.069 120.488 120.400 0.032 0.000 2.057 177 K HA -0.263 4.057 4.320 0.000 0.000 0.207 177 K C 1.920 178.559 176.600 0.064 0.000 1.049 177 K CA 2.128 58.448 56.287 0.056 0.000 0.931 177 K CB -0.255 32.287 32.500 0.069 0.000 0.714 177 K HN 0.464 nan 8.250 nan 0.000 0.440 178 D N -0.186 120.252 120.400 0.063 0.000 2.117 178 D HA -0.118 4.522 4.640 0.000 0.000 0.198 178 D C 1.803 178.142 176.300 0.065 0.000 0.982 178 D CA 1.022 55.078 54.000 0.094 0.000 0.828 178 D CB 0.174 41.083 40.800 0.181 0.000 0.967 178 D HN 0.045 nan 8.370 nan 0.000 0.464 179 V N -0.037 119.878 119.914 0.002 0.000 2.358 179 V HA -0.204 3.916 4.120 0.000 0.000 0.246 179 V C 2.463 178.606 176.094 0.082 0.000 1.047 179 V CA 1.985 64.290 62.300 0.008 0.000 1.035 179 V CB -0.815 30.954 31.823 -0.089 0.000 0.658 179 V HN 0.263 nan 8.190 nan 0.000 0.452 180 T N -0.425 114.173 114.554 0.074 0.000 2.788 180 T HA -0.243 4.107 4.350 0.000 0.000 0.268 180 T C 1.945 176.762 174.700 0.196 0.000 1.044 180 T CA 1.836 64.028 62.100 0.154 0.000 1.139 180 T CB -0.179 68.754 68.868 0.108 0.000 0.867 180 T HN 0.468 nan 8.240 nan 0.000 0.454 181 K N 0.779 121.259 120.400 0.134 0.000 2.026 181 K HA -0.167 4.153 4.320 0.000 0.000 0.208 181 K C 1.834 178.511 176.600 0.127 0.000 1.048 181 K CA 1.745 58.100 56.287 0.114 0.000 0.929 181 K CB -0.107 32.449 32.500 0.093 0.000 0.713 181 K HN 0.134 nan 8.250 nan 0.000 0.439 182 D N -0.324 120.167 120.400 0.152 0.000 2.117 182 D HA -0.192 4.448 4.640 0.000 0.000 0.197 182 D C 1.691 178.118 176.300 0.212 0.000 0.987 182 D CA 1.040 55.141 54.000 0.167 0.000 0.829 182 D CB -0.421 40.488 40.800 0.182 0.000 0.961 182 D HN 0.284 nan 8.370 nan 0.000 0.460 183 Y N 1.897 122.273 120.300 0.126 0.000 2.097 183 Y HA -0.215 4.336 4.550 0.000 0.000 0.282 183 Y C 1.972 177.961 175.900 0.150 0.000 1.152 183 Y CA 1.714 59.924 58.100 0.183 0.000 1.136 183 Y CB -0.147 38.389 38.460 0.126 0.000 0.975 183 Y HN -0.150 nan 8.280 nan 0.000 0.498 184 K N 0.042 120.441 120.400 -0.002 0.000 2.097 184 K HA -0.192 4.129 4.320 0.000 0.000 0.206 184 K C 2.002 178.550 176.600 -0.086 0.000 1.049 184 K CA 1.816 58.028 56.287 -0.126 0.000 0.933 184 K CB -0.193 32.302 32.500 -0.009 0.000 0.717 184 K HN 0.488 nan 8.250 nan 0.000 0.442 185 E N 0.373 120.559 120.200 -0.023 0.000 2.150 185 E HA -0.157 4.194 4.350 0.000 0.000 0.193 185 E C 1.978 178.533 176.600 -0.075 0.000 0.985 185 E CA 0.890 57.268 56.400 -0.038 0.000 0.814 185 E CB -0.021 29.673 29.700 -0.009 0.000 0.752 185 E HN 0.329 nan 8.360 nan 0.000 0.466 186 A N 1.098 123.876 122.820 -0.071 0.000 1.873 186 A HA -0.129 4.191 4.320 0.000 0.000 0.215 186 A C 2.152 179.662 177.584 -0.123 0.000 1.186 186 A CA 0.891 52.843 52.037 -0.141 0.000 0.616 186 A CB -0.578 18.313 19.000 -0.180 0.000 0.823 186 A HN 0.133 nan 8.150 nan 0.000 0.442 187 L N -0.627 120.528 121.223 -0.113 0.000 2.131 187 L HA -0.192 4.149 4.340 0.000 0.000 0.210 187 L C 2.986 179.806 176.870 -0.084 0.000 1.092 187 L CA 0.898 55.678 54.840 -0.100 0.000 0.759 187 L CB -0.648 41.286 42.059 -0.210 0.000 0.903 187 L HN 0.444 nan 8.230 nan 0.000 0.435 188 A N 0.412 123.178 122.820 -0.090 0.000 2.019 188 A HA -0.210 4.111 4.320 0.000 0.000 0.219 188 A C 2.412 179.954 177.584 -0.070 0.000 1.164 188 A CA 2.128 54.123 52.037 -0.071 0.000 0.644 188 A CB -0.839 18.121 19.000 -0.067 0.000 0.805 188 A HN 0.538 nan 8.150 nan 0.000 0.449 189 T N -4.690 109.812 114.554 -0.086 0.000 3.055 189 T HA 0.353 4.703 4.350 0.000 0.000 0.265 189 T C 1.394 176.053 174.700 -0.068 0.000 1.111 189 T CA 1.364 63.410 62.100 -0.089 0.000 1.118 189 T CB 0.069 68.864 68.868 -0.122 0.000 0.909 189 T HN 1.625 nan 8.240 nan 0.000 0.501 190 G N 0.618 109.386 108.800 -0.053 0.000 2.205 190 G HA2 0.118 4.078 3.960 0.000 0.000 0.180 190 G HA3 0.118 4.078 3.960 0.000 0.000 0.180 190 G C 0.268 175.164 174.900 -0.007 0.000 1.004 190 G CA -0.171 44.911 45.100 -0.030 0.000 0.670 190 G HN 1.035 nan 8.290 nan 0.000 0.496 191 A N 0.865 123.679 122.820 -0.010 0.000 2.445 191 A HA 0.687 5.007 4.320 0.000 0.000 0.242 191 A C 0.845 178.508 177.584 0.131 0.000 1.075 191 A CA 0.167 52.239 52.037 0.060 0.000 0.777 191 A CB 0.369 19.373 19.000 0.006 0.000 1.013 191 A HN 0.364 nan 8.150 nan 0.000 0.493 192 R N 1.119 121.728 120.500 0.182 0.000 2.553 192 R HA 0.291 4.631 4.340 0.000 0.000 0.263 192 R C -0.264 176.152 176.300 0.193 0.000 1.066 192 R CA -0.611 55.573 56.100 0.140 0.000 1.135 192 R CB 0.266 30.624 30.300 0.097 0.000 1.148 192 R HN 0.715 nan 8.270 nan 0.000 0.558 193 K N 3.081 123.540 120.400 0.097 0.000 2.451 193 K HA 0.069 4.389 4.320 0.000 0.000 0.280 193 K C -1.914 174.641 176.600 -0.074 0.000 1.020 193 K CA -0.928 55.396 56.287 0.062 0.000 1.008 193 K CB 0.082 32.631 32.500 0.082 0.000 0.917 193 K HN 0.351 nan 8.250 nan 0.000 0.478 194 P HA -0.029 nan 4.420 nan 0.000 0.272 194 P C -0.565 176.549 177.300 -0.309 0.000 1.223 194 P CA -0.265 62.515 63.100 -0.534 0.000 0.784 194 P CB 0.685 31.565 31.700 -1.367 0.000 0.923 195 T N -0.781 113.642 114.554 -0.219 0.000 2.837 195 T HA 0.493 4.843 4.350 0.000 0.000 0.285 195 T C -0.085 174.507 174.700 -0.180 0.000 0.984 195 T CA -0.672 61.335 62.100 -0.154 0.000 1.049 195 T CB 0.627 69.437 68.868 -0.096 0.000 0.947 195 T HN 0.172 nan 8.240 nan 0.000 0.472 196 V N 4.139 123.954 119.914 -0.165 0.000 2.487 196 V HA 0.517 4.637 4.120 0.000 0.000 0.298 196 V C -0.483 175.533 176.094 -0.130 0.000 1.028 196 V CA -1.003 61.204 62.300 -0.154 0.000 0.860 196 V CB 1.415 33.128 31.823 -0.184 0.000 0.991 196 V HN 0.943 nan 8.190 nan 0.000 0.427 197 L N 6.784 127.947 121.223 -0.100 0.000 2.282 197 L HA 0.680 5.021 4.340 0.000 0.000 0.288 197 L C -0.644 176.229 176.870 0.004 0.000 1.033 197 L CA 0.230 54.984 54.840 -0.144 0.000 0.807 197 L CB 0.994 42.884 42.059 -0.282 0.000 1.209 197 L HN 0.564 nan 8.230 nan 0.000 0.423 198 I N 6.566 127.107 120.570 -0.049 0.000 2.410 198 I HA 0.372 4.542 4.170 0.000 0.000 0.286 198 I C -0.570 175.580 176.117 0.056 0.000 1.009 198 I CA -0.401 60.896 61.300 -0.005 0.000 1.111 198 I CB 1.643 39.611 38.000 -0.055 0.000 1.262 198 I HN 0.512 nan 8.210 nan 0.000 0.443 199 I N 5.775 126.422 120.570 0.128 0.000 2.312 199 I HA 0.401 4.571 4.170 0.000 0.000 0.290 199 I C 0.825 177.004 176.117 0.103 0.000 1.008 199 I CA -0.011 61.374 61.300 0.141 0.000 1.226 199 I CB 1.362 39.459 38.000 0.162 0.000 1.371 199 I HN 0.937 nan 8.210 nan 0.000 0.468 200 G N 4.388 113.244 108.800 0.093 0.000 2.226 200 G HA2 -0.174 3.786 3.960 0.000 0.000 0.176 200 G HA3 -0.174 3.786 3.960 0.000 0.000 0.176 200 G C 0.729 175.657 174.900 0.046 0.000 1.042 200 G CA -0.023 45.123 45.100 0.077 0.000 0.732 200 G HN 0.808 nan 8.290 nan 0.000 0.494 201 A N -0.660 122.187 122.820 0.045 0.000 2.121 201 A HA 0.360 4.680 4.320 0.000 0.000 0.218 201 A C 2.273 179.867 177.584 0.018 0.000 1.154 201 A CA 1.638 53.686 52.037 0.018 0.000 0.679 201 A CB -0.150 18.869 19.000 0.031 0.000 0.795 201 A HN 0.820 nan 8.150 nan 0.000 0.458 202 L N -1.119 120.123 121.223 0.031 0.000 2.375 202 L HA 0.144 4.484 4.340 0.000 0.000 0.215 202 L C 1.833 178.730 176.870 0.045 0.000 1.108 202 L CA 0.090 54.950 54.840 0.034 0.000 0.830 202 L CB -0.617 41.459 42.059 0.029 0.000 0.959 202 L HN 0.421 nan 8.230 nan 0.000 0.457 203 G N -0.506 108.324 108.800 0.050 0.000 2.611 203 G HA2 0.078 4.039 3.960 0.000 0.000 0.273 203 G HA3 0.078 4.039 3.960 0.000 0.000 0.273 203 G C 0.780 175.726 174.900 0.076 0.000 1.305 203 G CA -0.412 44.727 45.100 0.065 0.000 1.010 203 G HN 0.031 nan 8.290 nan 0.000 0.509 204 R N -1.148 119.417 120.500 0.108 0.000 2.115 204 R HA -0.085 4.255 4.340 0.000 0.000 0.226 204 R C 2.543 178.892 176.300 0.081 0.000 1.100 204 R CA 1.214 57.418 56.100 0.172 0.000 0.980 204 R CB -0.926 29.512 30.300 0.230 0.000 0.875 204 R HN 0.532 nan 8.270 nan 0.000 0.445 205 c N 0.351 118.976 118.600 0.041 0.000 2.429 205 c HA -0.007 4.563 4.570 0.000 0.000 0.277 205 c C 2.776 176.797 174.090 -0.114 0.000 1.262 205 c CA 1.141 57.449 56.329 -0.035 0.000 1.733 205 c CB -1.223 41.294 42.510 0.012 0.000 2.010 205 c HN 0.600 nan 8.230 nan 0.000 0.483 206 G N -0.025 108.739 108.800 -0.061 0.000 2.418 206 G HA2 -0.138 3.823 3.960 0.000 0.000 0.217 206 G HA3 -0.138 3.823 3.960 0.000 0.000 0.217 206 G C 1.909 176.729 174.900 -0.133 0.000 1.158 206 G CA 1.146 46.197 45.100 -0.082 0.000 0.771 206 G HN 0.585 nan 8.290 nan 0.000 0.545 207 S N 0.737 116.385 115.700 -0.086 0.000 2.368 207 S HA -0.074 4.396 4.470 0.000 0.000 0.225 207 S C 2.499 176.897 174.600 -0.337 0.000 1.030 207 S CA 1.263 59.427 58.200 -0.060 0.000 0.999 207 S CB -0.583 62.721 63.200 0.173 0.000 0.844 207 S HN 0.536 nan 8.310 nan 0.000 0.459 208 G N 1.307 109.642 108.800 -0.775 0.000 2.418 208 G HA2 -0.050 3.910 3.960 0.000 0.000 0.217 208 G HA3 -0.050 3.910 3.960 0.000 0.000 0.217 208 G C 1.572 176.105 174.900 -0.612 0.000 1.158 208 G CA 0.887 45.162 45.100 -1.376 0.000 0.771 208 G HN 0.576 nan 8.290 nan 0.000 0.545 209 A N 0.795 123.355 122.820 -0.434 0.000 1.902 209 A HA 0.044 4.364 4.320 0.000 0.000 0.217 209 A C 2.402 179.746 177.584 -0.399 0.000 1.181 209 A CA 1.316 53.125 52.037 -0.379 0.000 0.623 209 A CB -0.376 18.458 19.000 -0.276 0.000 0.818 209 A HN 0.374 nan 8.150 nan 0.000 0.443 210 I N -0.405 119.950 120.570 -0.358 0.000 2.286 210 I HA -0.238 3.932 4.170 0.000 0.000 0.248 210 I C 2.232 178.029 176.117 -0.532 0.000 1.115 210 I CA 1.784 62.816 61.300 -0.447 0.000 1.392 210 I CB -0.370 37.409 38.000 -0.367 0.000 1.065 210 I HN 0.350 nan 8.210 nan 0.000 0.418 211 D N 0.822 121.038 120.400 -0.306 0.000 2.117 211 D HA -0.190 4.450 4.640 0.000 0.000 0.197 211 D C 2.143 178.352 176.300 -0.151 0.000 0.987 211 D CA 0.913 54.871 54.000 -0.070 0.000 0.829 211 D CB 0.001 40.954 40.800 0.256 0.000 0.961 211 D HN 0.127 nan 8.370 nan 0.000 0.460 212 L N 0.548 121.448 121.223 -0.539 0.000 2.017 212 L HA -0.125 4.215 4.340 0.000 0.000 0.208 212 L C 2.128 178.714 176.870 -0.474 0.000 1.073 212 L CA 1.451 55.751 54.840 -0.899 0.000 0.745 212 L CB -1.038 40.175 42.059 -1.411 0.000 0.894 212 L HN 0.219 nan 8.230 nan 0.000 0.432 213 L N -0.596 120.373 121.223 -0.423 0.000 2.012 213 L HA -0.293 4.047 4.340 0.000 0.000 0.210 213 L C 2.592 179.368 176.870 -0.157 0.000 1.073 213 L CA 1.710 56.357 54.840 -0.322 0.000 0.748 213 L CB -0.876 40.994 42.059 -0.314 0.000 0.891 213 L HN 0.410 nan 8.230 nan 0.000 0.431 214 H N -0.124 118.849 119.070 -0.161 0.000 2.321 214 H HA -0.153 4.403 4.556 0.000 0.000 0.300 214 H C 2.250 177.530 175.328 -0.080 0.000 1.087 214 H CA 1.093 57.084 56.048 -0.096 0.000 1.319 214 H CB 0.124 29.861 29.762 -0.041 0.000 1.379 214 H HN 0.253 nan 8.280 nan 0.000 0.501 215 K N 0.359 120.797 120.400 0.064 0.000 2.211 215 K HA -0.072 4.248 4.320 0.000 0.000 0.203 215 K C 1.930 178.516 176.600 -0.023 0.000 1.050 215 K CA 0.777 57.090 56.287 0.042 0.000 0.945 215 K CB 0.237 32.793 32.500 0.093 0.000 0.732 215 K HN 0.089 nan 8.250 nan 0.000 0.451 216 V N -0.378 119.463 119.914 -0.121 0.000 3.129 216 V HA 0.017 4.137 4.120 0.000 0.000 0.259 216 V C 1.354 177.335 176.094 -0.187 0.000 1.116 216 V CA 1.395 63.581 62.300 -0.190 0.000 1.127 216 V CB 0.311 31.916 31.823 -0.363 0.000 0.742 216 V HN 0.642 nan 8.190 nan 0.000 0.474 217 G N 0.100 108.822 108.800 -0.131 0.000 2.192 217 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 217 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 217 G C 0.091 174.960 174.900 -0.052 0.000 0.999 217 G CA -0.251 44.829 45.100 -0.033 0.000 0.659 217 G HN 0.414 nan 8.290 nan 0.000 0.503 218 I N 2.828 123.288 120.570 -0.183 0.000 2.421 218 I HA 0.208 4.379 4.170 0.000 0.000 0.291 218 I C -1.712 174.394 176.117 -0.018 0.000 1.089 218 I CA -1.779 59.441 61.300 -0.134 0.000 1.354 218 I CB 0.817 38.660 38.000 -0.262 0.000 1.413 218 I HN -0.101 nan 8.210 nan 0.000 0.513 219 P HA -0.092 nan 4.420 nan 0.000 0.264 219 P C 0.274 177.588 177.300 0.023 0.000 1.179 219 P CA 0.245 63.344 63.100 -0.002 0.000 0.763 219 P CB 0.605 32.303 31.700 -0.003 0.000 0.806 220 D N 2.789 123.199 120.400 0.017 0.000 2.221 220 D HA -0.168 4.472 4.640 0.000 0.000 0.204 220 D C 1.799 178.123 176.300 0.040 0.000 0.982 220 D CA 1.589 55.643 54.000 0.091 0.000 0.857 220 D CB -0.186 40.636 40.800 0.037 0.000 0.934 220 D HN 0.360 nan 8.370 nan 0.000 0.475 221 A N -0.107 122.718 122.820 0.008 0.000 2.067 221 A HA -0.110 4.210 4.320 0.000 0.000 0.219 221 A C 1.792 179.371 177.584 -0.009 0.000 1.158 221 A CA 1.078 53.116 52.037 0.001 0.000 0.661 221 A CB -0.326 18.672 19.000 -0.003 0.000 0.801 221 A HN 0.180 nan 8.150 nan 0.000 0.452 222 N N -0.600 118.088 118.700 -0.019 0.000 2.398 222 N HA 0.201 4.941 4.740 0.000 0.000 0.188 222 N C -0.287 175.184 175.510 -0.066 0.000 1.122 222 N CA 0.331 53.353 53.050 -0.047 0.000 0.866 222 N CB 0.102 38.550 38.487 -0.064 0.000 0.970 222 N HN 0.469 nan 8.380 nan 0.000 0.462 223 I N 1.104 121.648 120.570 -0.042 0.000 2.330 223 I HA 0.188 4.358 4.170 0.000 0.000 0.289 223 I C -0.783 175.312 176.117 -0.036 0.000 1.001 223 I CA -1.037 60.228 61.300 -0.058 0.000 1.193 223 I CB 1.455 39.423 38.000 -0.053 0.000 1.345 223 I HN -0.131 nan 8.210 nan 0.000 0.461 224 L N 8.124 129.307 121.223 -0.066 0.000 2.268 224 L HA 0.318 4.658 4.340 0.000 0.000 0.289 224 L C -0.261 176.607 176.870 -0.004 0.000 1.064 224 L CA -0.207 54.610 54.840 -0.040 0.000 0.824 224 L CB 0.086 42.053 42.059 -0.155 0.000 1.202 224 L HN 0.407 nan 8.230 nan 0.000 0.433 225 K N 5.332 125.789 120.400 0.095 0.000 2.250 225 K HA 0.239 4.559 4.320 0.000 0.000 0.280 225 K C -1.194 175.566 176.600 0.266 0.000 1.098 225 K CA -0.281 56.075 56.287 0.115 0.000 0.916 225 K CB 0.477 33.014 32.500 0.061 0.000 1.209 225 K HN 0.409 nan 8.250 nan 0.000 0.461 226 W N 1.651 122.893 121.300 -0.096 0.000 2.578 226 W HA 0.404 5.064 4.660 0.000 0.000 0.353 226 W C 0.371 176.823 176.519 -0.112 0.000 1.088 226 W CA -0.424 56.839 57.345 -0.137 0.000 1.235 226 W CB 1.177 30.504 29.460 -0.221 0.000 1.362 226 W HN 0.521 nan 8.180 nan 0.000 0.592 227 D N -0.012 120.406 120.400 0.030 0.000 2.946 227 D HA 0.157 4.797 4.640 0.000 0.000 0.337 227 D C 1.293 177.549 176.300 -0.073 0.000 1.332 227 D CA -0.499 53.502 54.000 0.001 0.000 0.935 227 D CB 1.264 42.064 40.800 0.000 0.000 1.440 227 D HN 0.064 nan 8.370 nan 0.000 0.540 228 I N 1.195 121.745 120.570 -0.032 0.000 2.185 228 I HA -0.282 3.888 4.170 0.000 0.000 0.246 228 I C 2.190 178.244 176.117 -0.105 0.000 1.088 228 I CA 1.601 62.880 61.300 -0.035 0.000 1.347 228 I CB -1.070 36.931 38.000 0.001 0.000 1.041 228 I HN 0.363 nan 8.210 nan 0.000 0.415 229 K N 0.507 120.825 120.400 -0.137 0.000 2.089 229 K HA -0.240 4.080 4.320 0.000 0.000 0.210 229 K C 2.006 178.420 176.600 -0.310 0.000 1.048 229 K CA 1.893 58.071 56.287 -0.183 0.000 0.926 229 K CB -0.136 32.258 32.500 -0.176 0.000 0.714 229 K HN 0.326 nan 8.250 nan 0.000 0.448 230 E N -0.451 119.446 120.200 -0.505 0.000 2.086 230 E HA -0.078 4.272 4.350 0.000 0.000 0.190 230 E C 2.043 178.179 176.600 -0.774 0.000 0.975 230 E CA 1.540 57.382 56.400 -0.929 0.000 0.813 230 E CB -0.367 28.176 29.700 -1.929 0.000 0.768 230 E HN 0.432 nan 8.360 nan 0.000 0.457 231 T N -1.017 113.248 114.554 -0.481 0.000 3.007 231 T HA -0.127 4.223 4.350 0.000 0.000 0.270 231 T C 1.885 176.645 174.700 0.101 0.000 1.107 231 T CA 1.117 63.115 62.100 -0.170 0.000 1.118 231 T CB -0.467 68.385 68.868 -0.027 0.000 0.889 231 T HN 0.150 nan 8.240 nan 0.000 0.506 232 S N 2.539 118.228 115.700 -0.019 0.000 2.469 232 S HA -0.162 4.308 4.470 0.000 0.000 0.238 232 S C 2.118 176.749 174.600 0.052 0.000 0.998 232 S CA 0.647 58.865 58.200 0.029 0.000 0.957 232 S CB -0.707 62.479 63.200 -0.022 0.000 0.764 232 S HN 0.866 nan 8.310 nan 0.000 0.514 233 R N 1.837 122.366 120.500 0.048 0.000 2.148 233 R HA 0.263 4.603 4.340 0.000 0.000 0.227 233 R C 1.057 177.456 176.300 0.164 0.000 1.103 233 R CA 0.640 56.789 56.100 0.082 0.000 0.983 233 R CB -1.120 29.215 30.300 0.059 0.000 0.874 233 R HN 0.554 nan 8.270 nan 0.000 0.451 234 G N -0.095 108.872 108.800 0.279 0.000 3.039 234 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 234 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 234 G C -0.071 174.826 174.900 -0.004 0.000 1.066 234 G CA -0.630 44.569 45.100 0.166 0.000 0.774 234 G HN 0.532 nan 8.290 nan 0.000 0.591 235 G N 1.744 110.321 108.800 -0.371 0.000 2.588 235 G HA2 0.764 4.724 3.960 0.000 0.000 0.281 235 G HA3 0.764 4.724 3.960 0.000 0.000 0.281 235 G C -1.933 172.764 174.900 -0.339 0.000 1.236 235 G CA -0.734 43.848 45.100 -0.864 0.000 0.969 235 G HN 0.686 nan 8.290 nan 0.000 0.504 236 P HA 0.304 nan 4.420 nan 0.000 0.274 236 P C -1.013 176.093 177.300 -0.324 0.000 1.231 236 P CA -0.193 62.702 63.100 -0.341 0.000 0.790 236 P CB 0.517 32.138 31.700 -0.133 0.000 0.951 237 F N 0.786 120.760 119.950 0.039 0.000 2.385 237 F HA 0.199 4.727 4.527 0.000 0.000 0.360 237 F C 1.413 177.171 175.800 -0.070 0.000 1.122 237 F CA -0.403 57.605 58.000 0.013 0.000 1.090 237 F CB 0.447 39.424 39.000 -0.037 0.000 1.150 237 F HN 0.250 nan 8.300 nan 0.000 0.472 238 D N 1.981 122.471 120.400 0.149 0.000 2.263 238 D HA -0.139 4.501 4.640 0.000 0.000 0.208 238 D C 1.495 177.781 176.300 -0.023 0.000 0.971 238 D CA 1.216 55.245 54.000 0.048 0.000 0.867 238 D CB 0.100 40.934 40.800 0.058 0.000 0.929 238 D HN 0.623 nan 8.370 nan 0.000 0.492 239 E N 0.319 120.477 120.200 -0.071 0.000 2.268 239 E HA -0.056 4.294 4.350 0.000 0.000 0.195 239 E C 2.124 178.528 176.600 -0.327 0.000 0.995 239 E CA 0.215 56.468 56.400 -0.245 0.000 0.836 239 E CB -0.014 29.380 29.700 -0.511 0.000 0.763 239 E HN 0.371 nan 8.360 nan 0.000 0.491 240 I N 0.587 120.958 120.570 -0.331 0.000 2.162 240 I HA -0.153 4.017 4.170 0.000 0.000 0.238 240 I C -0.833 175.173 176.117 -0.185 0.000 1.076 240 I CA 0.901 61.958 61.300 -0.405 0.000 1.353 240 I CB -0.953 36.746 38.000 -0.502 0.000 1.063 240 I HN 0.069 nan 8.210 nan 0.000 0.408 241 P HA -0.139 nan 4.420 nan 0.000 0.220 241 P C 1.400 178.682 177.300 -0.029 0.000 1.148 241 P CA 1.055 64.133 63.100 -0.036 0.000 0.803 241 P CB 0.008 31.698 31.700 -0.017 0.000 0.782 242 Q N -0.847 118.920 119.800 -0.055 0.000 2.311 242 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 242 Q C 1.032 177.005 176.000 -0.046 0.000 0.954 242 Q CA 0.339 56.118 55.803 -0.041 0.000 0.885 242 Q CB -0.530 28.180 28.738 -0.045 0.000 0.963 242 Q HN 0.149 nan 8.270 nan 0.000 0.471 243 A N 0.921 123.695 122.820 -0.077 0.000 2.332 243 A HA 0.109 4.429 4.320 0.000 0.000 0.258 243 A C 0.621 178.198 177.584 -0.012 0.000 1.087 243 A CA -0.281 51.713 52.037 -0.071 0.000 0.802 243 A CB 0.416 19.349 19.000 -0.112 0.000 1.042 243 A HN 0.050 nan 8.150 nan 0.000 0.489 244 D N -0.241 120.145 120.400 -0.022 0.000 2.183 244 D HA 0.121 4.761 4.640 0.000 0.000 0.205 244 D C 0.146 176.481 176.300 0.059 0.000 0.962 244 D CA 1.429 55.457 54.000 0.046 0.000 0.849 244 D CB 0.175 40.943 40.800 -0.053 0.000 0.978 244 D HN 0.495 nan 8.370 nan 0.000 0.488 245 I N 0.215 120.766 120.570 -0.031 0.000 2.619 245 I HA 0.238 4.408 4.170 0.000 0.000 0.292 245 I C -1.303 174.854 176.117 0.066 0.000 1.100 245 I CA -1.034 60.269 61.300 0.005 0.000 1.043 245 I CB 2.733 40.671 38.000 -0.104 0.000 1.239 245 I HN -0.273 nan 8.210 nan 0.000 0.420 246 F N 7.689 127.594 119.950 -0.076 0.000 2.477 246 F HA 0.659 5.187 4.527 0.000 0.000 0.335 246 F C -1.224 174.536 175.800 -0.067 0.000 1.130 246 F CA -1.253 56.696 58.000 -0.085 0.000 0.948 246 F CB 1.036 40.006 39.000 -0.050 0.000 1.154 246 F HN 0.187 nan 8.300 nan 0.000 0.439 247 I N 5.656 125.998 120.570 -0.381 0.000 2.382 247 I HA 0.260 4.430 4.170 0.000 0.000 0.286 247 I C -0.795 174.968 176.117 -0.590 0.000 1.002 247 I CA -0.751 60.264 61.300 -0.476 0.000 1.135 247 I CB 1.609 39.462 38.000 -0.246 0.000 1.288 247 I HN 0.543 nan 8.210 nan 0.000 0.448 248 N N 4.770 123.086 118.700 -0.640 0.000 2.419 248 N HA 0.320 5.061 4.740 0.000 0.000 0.277 248 N C -0.233 175.233 175.510 -0.074 0.000 1.006 248 N CA -0.413 52.457 53.050 -0.300 0.000 0.923 248 N CB 1.454 39.833 38.487 -0.180 0.000 1.140 248 N HN 0.616 nan 8.380 nan 0.000 0.488 249 c N 3.185 121.802 118.600 0.029 0.000 3.336 249 c HA 0.448 5.018 4.570 0.000 0.000 0.291 249 c C 0.340 174.514 174.090 0.140 0.000 1.363 249 c CA -0.458 55.907 56.329 0.060 0.000 1.737 249 c CB -1.178 41.349 42.510 0.029 0.000 2.274 249 c HN 0.651 nan 8.230 nan 0.000 0.663 250 I N 0.842 121.538 120.570 0.210 0.000 2.336 250 I HA 0.231 4.402 4.170 0.000 0.000 0.292 250 I C -0.547 175.746 176.117 0.294 0.000 0.991 250 I CA -0.481 60.976 61.300 0.260 0.000 1.227 250 I CB 0.819 39.000 38.000 0.302 0.000 1.366 250 I HN 0.167 nan 8.210 nan 0.000 0.466 251 Y N 7.849 128.238 120.300 0.148 0.000 2.383 251 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 251 Y C -1.123 174.846 175.900 0.114 0.000 0.986 251 Y CA -0.427 57.744 58.100 0.118 0.000 1.175 251 Y CB 0.596 39.111 38.460 0.092 0.000 1.152 251 Y HN 0.370 nan 8.280 nan 0.000 0.511 252 L N 5.723 126.642 121.223 -0.507 0.000 2.385 252 L HA 0.383 4.723 4.340 0.000 0.000 0.273 252 L C 0.128 176.662 176.870 -0.561 0.000 0.990 252 L CA -0.519 54.087 54.840 -0.389 0.000 0.821 252 L CB 2.198 44.156 42.059 -0.168 0.000 1.279 252 L HN 0.763 nan 8.230 nan 0.000 0.412 253 S N 0.357 115.835 115.700 -0.370 0.000 2.900 253 S HA 0.171 4.641 4.470 0.000 0.000 0.253 253 S C -0.093 174.522 174.600 0.026 0.000 1.029 253 S CA -0.644 57.443 58.200 -0.188 0.000 1.096 253 S CB 0.095 63.222 63.200 -0.122 0.000 1.067 253 S HN 0.652 nan 8.310 nan 0.000 0.610 254 K N 0.602 120.976 120.400 -0.042 0.000 2.166 254 K HA 0.666 4.986 4.320 0.000 0.000 0.245 254 K C -3.305 173.130 176.600 -0.274 0.000 0.967 254 K CA -2.344 53.892 56.287 -0.085 0.000 0.863 254 K CB 0.147 32.614 32.500 -0.055 0.000 1.107 254 K HN -0.195 nan 8.250 nan 0.000 0.436 255 P HA 0.036 nan 4.420 nan 0.000 0.263 255 P C -0.920 176.237 177.300 -0.238 0.000 1.276 255 P CA 0.247 63.026 63.100 -0.535 0.000 0.986 255 P CB -0.228 31.186 31.700 -0.476 0.000 1.105 256 I N -1.424 119.038 120.570 -0.179 0.000 3.102 256 I HA 0.792 4.962 4.170 0.000 0.000 0.310 256 I C -0.770 175.296 176.117 -0.085 0.000 1.246 256 I CA -2.043 59.200 61.300 -0.095 0.000 0.979 256 I CB 2.059 40.032 38.000 -0.046 0.000 1.267 256 I HN 0.021 nan 8.210 nan 0.000 0.451 257 A N 3.860 126.647 122.820 -0.055 0.000 2.546 257 A HA 0.471 4.792 4.320 0.000 0.000 0.243 257 A C -2.171 175.365 177.584 -0.080 0.000 1.063 257 A CA -0.750 51.248 52.037 -0.065 0.000 0.757 257 A CB -0.891 18.073 19.000 -0.061 0.000 0.991 257 A HN 0.626 nan 8.150 nan 0.000 0.503 258 P HA 0.099 nan 4.420 nan 0.000 0.272 258 P C 0.309 177.572 177.300 -0.061 0.000 1.230 258 P CA -0.261 62.758 63.100 -0.135 0.000 0.788 258 P CB 0.338 31.975 31.700 -0.105 0.000 0.949 259 F N -0.597 119.295 119.950 -0.097 0.000 2.171 259 F HA -0.002 4.525 4.527 0.000 0.000 0.300 259 F C 1.862 177.534 175.800 -0.213 0.000 1.090 259 F CA 1.128 59.027 58.000 -0.169 0.000 1.293 259 F CB -0.926 38.205 39.000 0.219 0.000 1.013 259 F HN 0.301 nan 8.300 nan 0.000 0.486 260 T N -1.196 113.417 114.554 0.098 0.000 2.739 260 T HA 0.537 4.887 4.350 0.000 0.000 0.303 260 T C -1.558 173.157 174.700 0.025 0.000 1.389 260 T CA -0.638 61.480 62.100 0.031 0.000 1.001 260 T CB 1.437 70.339 68.868 0.056 0.000 1.436 260 T HN 0.241 nan 8.240 nan 0.000 0.500 264 K N 0.854 121.257 120.400 0.005 0.000 2.228 264 K HA 0.223 4.544 4.320 0.000 0.000 0.202 264 K C 1.893 178.500 176.600 0.012 0.000 1.051 264 K CA 0.746 57.036 56.287 0.005 0.000 0.960 264 K CB 0.121 32.620 32.500 -0.003 0.000 0.743 264 K HN 0.313 nan 8.250 nan 0.000 0.458 265 L N 0.939 122.174 121.223 0.020 0.000 2.270 265 L HA -0.009 4.331 4.340 0.000 0.000 0.210 265 L C 0.351 177.236 176.870 0.026 0.000 1.104 265 L CA 0.249 55.106 54.840 0.028 0.000 0.804 265 L CB -0.188 41.897 42.059 0.043 0.000 0.937 265 L HN 0.007 nan 8.230 nan 0.000 0.450 266 N N 2.395 121.108 118.700 0.022 0.000 3.050 266 N HA 0.050 4.790 4.740 0.000 0.000 0.289 266 N C -0.711 174.809 175.510 0.016 0.000 1.209 266 N CA 0.304 53.365 53.050 0.019 0.000 1.154 266 N CB -0.329 38.168 38.487 0.017 0.000 1.444 266 N HN 0.223 nan 8.380 nan 0.000 0.529 267 N N 1.078 119.788 118.700 0.017 0.000 2.369 267 N HA 0.211 4.952 4.740 0.000 0.000 0.287 267 N C -2.243 173.277 175.510 0.017 0.000 1.067 267 N CA -1.442 51.617 53.050 0.015 0.000 0.888 267 N CB 2.685 41.180 38.487 0.013 0.000 1.616 267 N HN -0.017 nan 8.380 nan 0.000 0.482 268 P HA -0.046 nan 4.420 nan 0.000 0.225 268 P C 0.273 177.582 177.300 0.016 0.000 1.148 268 P CA 0.955 64.064 63.100 0.015 0.000 0.779 268 P CB 0.510 32.217 31.700 0.012 0.000 0.780 269 N N -0.272 118.438 118.700 0.016 0.000 2.336 269 N HA 0.002 4.742 4.740 0.000 0.000 0.189 269 N C 0.972 176.494 175.510 0.019 0.000 1.113 269 N CA -0.048 53.012 53.050 0.016 0.000 0.858 269 N CB -0.047 38.448 38.487 0.013 0.000 0.970 269 N HN 0.262 nan 8.380 nan 0.000 0.471 270 R N 1.435 121.947 120.500 0.021 0.000 2.570 270 R HA 0.058 4.398 4.340 0.000 0.000 0.277 270 R C 0.790 177.111 176.300 0.036 0.000 1.039 270 R CA 0.235 56.350 56.100 0.025 0.000 1.065 270 R CB 0.633 30.950 30.300 0.028 0.000 0.964 270 R HN 0.041 nan 8.270 nan 0.000 0.428 271 R N 2.963 123.487 120.500 0.040 0.000 2.254 271 R HA 0.076 4.416 4.340 0.000 0.000 0.193 271 R C 0.184 176.538 176.300 0.089 0.000 0.929 271 R CA -0.371 55.766 56.100 0.063 0.000 1.038 271 R CB -0.001 30.333 30.300 0.056 0.000 1.009 271 R HN 0.395 nan 8.270 nan 0.000 0.512 272 L N 2.410 123.675 121.223 0.071 0.000 2.601 272 L HA -0.099 4.242 4.340 0.000 0.000 0.277 272 L C 0.762 177.704 176.870 0.119 0.000 1.219 272 L CA 0.768 55.664 54.840 0.093 0.000 0.915 272 L CB 0.513 42.615 42.059 0.073 0.000 1.160 272 L HN 0.015 nan 8.230 nan 0.000 0.494 273 R N 2.185 122.786 120.500 0.168 0.000 2.257 273 R HA 0.320 4.660 4.340 0.000 0.000 0.195 273 R C -0.114 176.274 176.300 0.147 0.000 0.921 273 R CA 0.320 56.520 56.100 0.166 0.000 1.069 273 R CB 0.003 30.443 30.300 0.234 0.000 1.115 273 R HN 0.639 nan 8.270 nan 0.000 0.571 274 T N 0.931 115.580 114.554 0.159 0.000 2.921 274 T HA 0.493 4.843 4.350 0.000 0.000 0.297 274 T C -0.961 173.787 174.700 0.079 0.000 1.013 274 T CA -0.455 61.708 62.100 0.105 0.000 0.990 274 T CB 3.013 71.952 68.868 0.118 0.000 1.023 274 T HN -0.280 nan 8.240 nan 0.000 0.447 275 V N 3.330 123.263 119.914 0.032 0.000 2.444 275 V HA 0.487 4.607 4.120 0.000 0.000 0.294 275 V C -0.441 175.569 176.094 -0.140 0.000 1.022 275 V CA -0.731 61.564 62.300 -0.008 0.000 0.850 275 V CB 1.815 33.689 31.823 0.084 0.000 0.992 275 V HN 0.757 nan 8.190 nan 0.000 0.426 276 V N 3.705 123.483 119.914 -0.227 0.000 2.313 276 V HA 0.362 4.483 4.120 0.000 0.000 0.278 276 V C -0.295 175.628 176.094 -0.285 0.000 1.017 276 V CA -0.448 61.711 62.300 -0.234 0.000 0.823 276 V CB 1.605 33.305 31.823 -0.205 0.000 1.010 276 V HN 0.864 nan 8.190 nan 0.000 0.443 277 D N 4.261 124.516 120.400 -0.242 0.000 2.479 277 D HA 0.241 4.882 4.640 0.000 0.000 0.218 277 D C 0.918 177.163 176.300 -0.091 0.000 1.131 277 D CA -0.155 53.749 54.000 -0.160 0.000 0.916 277 D CB 1.639 42.389 40.800 -0.084 0.000 1.022 277 D HN 0.243 nan 8.370 nan 0.000 0.515 278 V N 2.572 122.436 119.914 -0.083 0.000 2.594 278 V HA -0.179 3.941 4.120 0.000 0.000 0.253 278 V C 2.134 178.245 176.094 0.029 0.000 1.069 278 V CA 1.962 64.239 62.300 -0.038 0.000 1.082 278 V CB -0.560 31.238 31.823 -0.041 0.000 0.680 278 V HN 0.642 nan 8.190 nan 0.000 0.469 279 S N 0.233 115.983 115.700 0.085 0.000 2.671 279 S HA 0.380 4.850 4.470 0.000 0.000 0.220 279 S C 0.993 175.726 174.600 0.222 0.000 0.951 279 S CA 0.173 58.480 58.200 0.178 0.000 0.932 279 S CB -0.373 62.999 63.200 0.288 0.000 0.777 279 S HN 0.537 nan 8.310 nan 0.000 0.508 280 A N 1.954 124.868 122.820 0.157 0.000 2.580 280 A HA 0.266 4.586 4.320 0.000 0.000 0.244 280 A C 0.258 177.958 177.584 0.194 0.000 1.045 280 A CA 0.345 52.508 52.037 0.211 0.000 0.761 280 A CB -0.109 18.963 19.000 0.121 0.000 0.962 280 A HN 0.514 nan 8.150 nan 0.000 0.512 281 D N 2.084 122.624 120.400 0.233 0.000 2.478 281 D HA 0.172 4.812 4.640 0.000 0.000 0.240 281 D C 0.822 177.206 176.300 0.139 0.000 1.364 281 D CA 0.036 54.140 54.000 0.174 0.000 0.987 281 D CB 1.586 42.521 40.800 0.226 0.000 1.328 281 D HN 0.420 nan 8.370 nan 0.000 0.584 282 T N 1.628 116.243 114.554 0.103 0.000 2.929 282 T HA -0.092 4.258 4.350 0.000 0.000 0.271 282 T C 1.297 176.017 174.700 0.033 0.000 1.085 282 T CA 1.637 63.774 62.100 0.061 0.000 1.125 282 T CB 0.167 69.069 68.868 0.057 0.000 0.874 282 T HN 0.357 nan 8.240 nan 0.000 0.494 283 T N 1.878 116.463 114.554 0.051 0.000 3.129 283 T HA 0.124 4.475 4.350 0.000 0.000 0.251 283 T C 0.613 175.345 174.700 0.053 0.000 1.117 283 T CA -0.257 61.868 62.100 0.042 0.000 1.034 283 T CB -0.299 68.598 68.868 0.048 0.000 0.968 283 T HN 0.281 nan 8.240 nan 0.000 0.526 284 N N 3.041 121.784 118.700 0.071 0.000 2.452 284 N HA 0.074 4.814 4.740 0.000 0.000 0.266 284 N C -1.321 174.151 175.510 -0.063 0.000 1.175 284 N CA -1.727 51.361 53.050 0.062 0.000 0.945 284 N CB 1.610 40.145 38.487 0.080 0.000 1.063 284 N HN 0.088 nan 8.380 nan 0.000 0.472 285 P HA -0.007 nan 4.420 nan 0.000 0.229 285 P C -0.591 176.335 177.300 -0.623 0.000 1.160 285 P CA 1.036 63.934 63.100 -0.337 0.000 0.777 285 P CB 0.406 31.909 31.700 -0.328 0.000 0.814 286 H N -0.219 118.803 119.070 -0.080 0.000 2.538 286 H HA 0.192 4.748 4.556 0.000 0.000 0.239 286 H C -0.183 175.045 175.328 -0.166 0.000 1.401 286 H CA -0.799 55.181 56.048 -0.113 0.000 1.499 286 H CB -0.017 29.682 29.762 -0.104 0.000 1.624 286 H HN 0.033 nan 8.280 nan 0.000 0.524 287 N N 3.837 122.479 118.700 -0.097 0.000 2.438 287 N HA 0.007 4.747 4.740 0.000 0.000 0.267 287 N C -1.362 174.039 175.510 -0.181 0.000 1.222 287 N CA -1.253 51.707 53.050 -0.151 0.000 0.930 287 N CB 1.378 39.743 38.487 -0.204 0.000 1.083 287 N HN 0.237 nan 8.380 nan 0.000 0.476 288 P HA 0.004 nan 4.420 nan 0.000 0.234 288 P C 0.104 177.205 177.300 -0.332 0.000 1.167 288 P CA 0.930 63.738 63.100 -0.487 0.000 0.763 288 P CB 0.339 31.428 31.700 -1.018 0.000 0.835 289 I N 2.346 122.849 120.570 -0.112 0.000 2.905 289 I HA 0.197 4.367 4.170 0.000 0.000 0.297 289 I C -2.150 173.984 176.117 0.029 0.000 1.358 289 I CA -2.168 59.189 61.300 0.095 0.000 0.975 289 I CB 1.594 39.784 38.000 0.316 0.000 1.857 289 I HN -0.246 nan 8.210 nan 0.000 0.612 290 P HA 0.067 nan 4.420 nan 0.000 0.235 290 P C 0.592 177.870 177.300 -0.036 0.000 1.720 290 P CA 0.562 63.602 63.100 -0.100 0.000 1.003 290 P CB -0.393 31.260 31.700 -0.078 0.000 1.968 291 I N -1.667 118.919 120.570 0.025 0.000 4.310 291 I HA 0.344 4.514 4.170 0.000 0.000 0.328 291 I C -0.733 175.502 176.117 0.197 0.000 1.406 291 I CA -0.922 60.447 61.300 0.116 0.000 1.174 291 I CB 0.245 38.349 38.000 0.174 0.000 1.279 291 I HN -0.100 nan 8.210 nan 0.000 0.471 292 Y N -1.119 119.194 120.300 0.022 0.000 2.592 292 Y HA 0.677 5.227 4.550 0.000 0.000 0.334 292 Y C 0.254 176.161 175.900 0.012 0.000 1.136 292 Y CA -0.325 57.785 58.100 0.017 0.000 1.042 292 Y CB 1.004 39.476 38.460 0.019 0.000 1.325 292 Y HN 0.030 nan 8.280 nan 0.000 0.457 293 T N -1.739 112.857 114.554 0.069 0.000 3.016 293 T HA 0.346 4.696 4.350 0.000 0.000 0.271 293 T C -0.334 174.429 174.700 0.105 0.000 0.968 293 T CA 0.129 62.223 62.100 -0.009 0.000 0.891 293 T CB -0.041 68.819 68.868 -0.014 0.000 1.149 293 T HN 0.431 nan 8.240 nan 0.000 0.524 294 V N 2.225 122.263 119.914 0.207 0.000 2.539 294 V HA 0.772 4.892 4.120 0.000 0.000 0.292 294 V C 0.312 176.524 176.094 0.196 0.000 1.045 294 V CA -0.992 61.403 62.300 0.158 0.000 0.945 294 V CB 1.213 33.097 31.823 0.102 0.000 0.993 294 V HN 0.597 nan 8.190 nan 0.000 0.464 295 A N 3.444 126.340 122.820 0.127 0.000 2.294 295 A HA 0.602 4.922 4.320 0.000 0.000 0.316 295 A C 0.617 178.236 177.584 0.058 0.000 1.359 295 A CA -0.321 51.777 52.037 0.102 0.000 0.956 295 A CB -0.010 19.049 19.000 0.098 0.000 1.155 295 A HN 0.977 nan 8.150 nan 0.000 0.544 296 T N -0.011 114.551 114.554 0.013 0.000 2.748 296 T HA 0.494 4.845 4.350 0.000 0.000 0.304 296 T C 0.473 175.202 174.700 0.048 0.000 1.041 296 T CA 0.271 62.374 62.100 0.005 0.000 1.033 296 T CB 0.735 69.573 68.868 -0.050 0.000 0.995 296 T HN 1.615 nan 8.240 nan 0.000 0.536 297 V N -1.577 118.383 119.914 0.076 0.000 3.167 297 V HA 0.565 4.685 4.120 0.000 0.000 0.310 297 V C 0.766 176.999 176.094 0.232 0.000 1.207 297 V CA -1.146 61.266 62.300 0.187 0.000 1.059 297 V CB 0.954 32.876 31.823 0.165 0.000 1.079 297 V HN 0.708 nan 8.190 nan 0.000 0.446 298 F N 0.959 120.919 119.950 0.016 0.000 2.120 298 F HA -0.097 4.430 4.527 0.000 0.000 0.300 298 F C 2.263 178.048 175.800 -0.025 0.000 1.095 298 F CA 2.552 60.547 58.000 -0.009 0.000 1.249 298 F CB -0.936 38.082 39.000 0.032 0.000 0.995 298 F HN 0.678 nan 8.300 nan 0.000 0.480 299 N N -0.760 118.047 118.700 0.178 0.000 2.459 299 N HA -0.100 4.640 4.740 0.000 0.000 0.181 299 N C 0.602 176.122 175.510 0.017 0.000 1.046 299 N CA 0.511 53.605 53.050 0.072 0.000 0.904 299 N CB 0.110 38.631 38.487 0.055 0.000 0.964 299 N HN 0.107 nan 8.380 nan 0.000 0.444 300 K N 0.382 120.791 120.400 0.014 0.000 3.088 300 K HA 0.149 4.470 4.320 0.000 0.000 0.193 300 K C -2.268 174.309 176.600 -0.039 0.000 1.176 300 K CA -1.195 55.076 56.287 -0.027 0.000 0.907 300 K CB 1.129 33.622 32.500 -0.011 0.000 1.139 300 K HN -0.165 nan 8.250 nan 0.000 0.597 301 P HA -0.135 nan 4.420 nan 0.000 0.219 301 P C 0.290 177.517 177.300 -0.122 0.000 1.146 301 P CA 1.165 64.196 63.100 -0.115 0.000 0.808 301 P CB 0.138 31.729 31.700 -0.181 0.000 0.779 302 T N -3.343 111.140 114.554 -0.118 0.000 2.924 302 T HA 0.601 4.951 4.350 0.000 0.000 0.291 302 T C -0.879 173.778 174.700 -0.072 0.000 1.045 302 T CA -0.961 61.075 62.100 -0.107 0.000 1.015 302 T CB 2.176 70.973 68.868 -0.118 0.000 1.103 302 T HN -0.122 nan 8.240 nan 0.000 0.496 303 V N 2.792 122.672 119.914 -0.057 0.000 2.709 303 V HA 0.669 4.789 4.120 0.000 0.000 0.308 303 V C -0.731 175.361 176.094 -0.002 0.000 1.062 303 V CA -1.199 61.090 62.300 -0.019 0.000 0.901 303 V CB 1.656 33.482 31.823 0.005 0.000 1.003 303 V HN 1.111 nan 8.190 nan 0.000 0.425 304 L N 6.878 128.108 121.223 0.013 0.000 2.456 304 L HA 0.463 4.803 4.340 0.000 0.000 0.272 304 L C -0.354 176.543 176.870 0.045 0.000 1.189 304 L CA 0.679 55.534 54.840 0.026 0.000 0.846 304 L CB 1.323 43.397 42.059 0.025 0.000 1.111 304 L HN 0.522 nan 8.230 nan 0.000 0.475 305 V N 7.405 127.350 119.914 0.052 0.000 2.333 305 V HA 0.318 4.438 4.120 0.000 0.000 0.274 305 V C -1.791 174.335 176.094 0.053 0.000 1.028 305 V CA -1.194 61.147 62.300 0.068 0.000 0.851 305 V CB 1.090 32.961 31.823 0.081 0.000 1.000 305 V HN 0.787 nan 8.190 nan 0.000 0.456 306 P HA 0.062 nan 4.420 nan 0.000 0.244 306 P C 0.355 177.676 177.300 0.034 0.000 1.723 306 P CA -0.016 63.106 63.100 0.036 0.000 1.110 306 P CB -0.500 31.219 31.700 0.032 0.000 1.972 307 T N -1.386 113.189 114.554 0.035 0.000 2.868 307 T HA 0.244 4.594 4.350 0.000 0.000 0.292 307 T C 1.400 176.115 174.700 0.025 0.000 1.028 307 T CA -0.098 62.021 62.100 0.032 0.000 1.059 307 T CB 0.635 69.524 68.868 0.035 0.000 0.991 307 T HN 0.264 nan 8.240 nan 0.000 0.531 308 T N -2.439 112.127 114.554 0.021 0.000 3.023 308 T HA 0.567 4.917 4.350 0.000 0.000 0.253 308 T C 0.452 175.161 174.700 0.016 0.000 1.038 308 T CA -0.021 62.090 62.100 0.017 0.000 0.962 308 T CB 0.077 68.954 68.868 0.015 0.000 1.018 308 T HN 1.122 nan 8.240 nan 0.000 0.521 309 A N -0.291 122.540 122.820 0.018 0.000 2.574 309 A HA 0.836 5.156 4.320 0.000 0.000 0.297 309 A C 0.244 177.841 177.584 0.021 0.000 1.062 309 A CA -0.275 51.772 52.037 0.017 0.000 0.686 309 A CB 1.001 20.010 19.000 0.015 0.000 1.285 309 A HN 1.488 nan 8.150 nan 0.000 0.403 310 G N 0.921 109.733 108.800 0.020 0.000 2.663 310 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 310 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 310 G C -2.771 172.144 174.900 0.025 0.000 1.288 310 G CA -0.303 44.811 45.100 0.024 0.000 0.836 310 G HN 1.055 nan 8.290 nan 0.000 0.584 311 P HA 0.297 nan 4.420 nan 0.000 0.274 311 P C -0.049 177.271 177.300 0.034 0.000 1.246 311 P CA -0.422 62.694 63.100 0.027 0.000 0.795 311 P CB 0.664 32.380 31.700 0.028 0.000 1.006 312 K N 0.778 121.196 120.400 0.030 0.000 2.511 312 K HA 0.044 4.365 4.320 0.000 0.000 0.280 312 K C -0.603 176.026 176.600 0.048 0.000 1.008 312 K CA -0.054 56.255 56.287 0.037 0.000 1.050 312 K CB -0.220 32.302 32.500 0.037 0.000 0.889 312 K HN 0.312 nan 8.250 nan 0.000 0.484 313 L N 3.167 124.420 121.223 0.051 0.000 2.362 313 L HA 0.433 4.773 4.340 0.000 0.000 0.275 313 L C -1.296 175.604 176.870 0.051 0.000 0.998 313 L CA 0.117 54.994 54.840 0.061 0.000 0.820 313 L CB 2.184 44.283 42.059 0.067 0.000 1.270 313 L HN 0.613 nan 8.230 nan 0.000 0.415 314 S N 2.786 118.512 115.700 0.045 0.000 2.599 314 S HA 0.841 5.311 4.470 0.000 0.000 0.294 314 S C -1.115 173.480 174.600 -0.008 0.000 1.094 314 S CA -0.615 57.594 58.200 0.015 0.000 0.931 314 S CB 2.187 65.385 63.200 -0.004 0.000 1.093 314 S HN 0.442 nan 8.310 nan 0.000 0.488 315 V N 2.177 122.059 119.914 -0.054 0.000 2.628 315 V HA 0.559 4.679 4.120 0.000 0.000 0.306 315 V C -0.837 175.141 176.094 -0.192 0.000 1.045 315 V CA -0.614 61.601 62.300 -0.143 0.000 0.905 315 V CB 1.692 33.375 31.823 -0.233 0.000 0.997 315 V HN 0.761 nan 8.190 nan 0.000 0.436 316 I N 3.586 124.019 120.570 -0.229 0.000 2.382 316 I HA 0.363 4.533 4.170 0.000 0.000 0.286 316 I C 0.199 176.150 176.117 -0.278 0.000 1.002 316 I CA -0.067 61.105 61.300 -0.214 0.000 1.135 316 I CB 2.026 39.919 38.000 -0.177 0.000 1.288 316 I HN 0.709 nan 8.210 nan 0.000 0.448 317 S N 5.852 121.397 115.700 -0.259 0.000 2.809 317 S HA 0.440 4.910 4.470 0.000 0.000 0.248 317 S C 0.023 174.563 174.600 -0.099 0.000 1.071 317 S CA -0.541 57.515 58.200 -0.240 0.000 1.059 317 S CB -0.404 62.585 63.200 -0.352 0.000 0.923 317 S HN 0.436 nan 8.310 nan 0.000 0.516 318 I N 3.360 123.863 120.570 -0.113 0.000 2.618 318 I HA 0.056 4.226 4.170 0.000 0.000 0.284 318 I C 0.927 176.984 176.117 -0.100 0.000 1.146 318 I CA -0.097 61.133 61.300 -0.116 0.000 1.425 318 I CB 0.619 38.511 38.000 -0.180 0.000 1.383 318 I HN 0.346 nan 8.210 nan 0.000 0.562 319 D N 4.859 125.251 120.400 -0.015 0.000 2.328 319 D HA -0.088 4.552 4.640 0.000 0.000 0.221 319 D C 0.654 176.996 176.300 0.070 0.000 1.072 319 D CA 0.274 54.301 54.000 0.045 0.000 0.850 319 D CB 0.048 40.895 40.800 0.079 0.000 0.922 319 D HN 0.652 nan 8.370 nan 0.000 0.516 320 H N -0.385 118.673 119.070 -0.020 0.000 2.779 320 H HA 0.286 4.843 4.556 0.000 0.000 0.230 320 H C 0.991 176.342 175.328 0.039 0.000 1.365 320 H CA -0.514 55.490 56.048 -0.074 0.000 1.086 320 H CB -0.819 28.840 29.762 -0.172 0.000 2.038 320 H HN -0.012 nan 8.280 nan 0.000 0.558 321 L N 0.557 121.747 121.223 -0.055 0.000 2.081 321 L HA -0.092 4.248 4.340 0.000 0.000 0.212 321 L C -0.617 176.308 176.870 0.092 0.000 1.080 321 L CA 1.308 56.159 54.840 0.018 0.000 0.754 321 L CB -1.299 40.749 42.059 -0.018 0.000 0.893 321 L HN 0.264 nan 8.230 nan 0.000 0.433 322 P HA -0.135 nan 4.420 nan 0.000 0.221 322 P C 1.527 178.840 177.300 0.022 0.000 1.145 322 P CA 1.181 64.309 63.100 0.047 0.000 0.795 322 P CB 0.039 31.689 31.700 -0.084 0.000 0.775 323 S N -0.969 114.760 115.700 0.048 0.000 2.500 323 S HA -0.089 4.381 4.470 0.000 0.000 0.239 323 S C 1.571 176.327 174.600 0.259 0.000 0.989 323 S CA 0.460 58.702 58.200 0.070 0.000 0.951 323 S CB -0.818 62.370 63.200 -0.019 0.000 0.759 323 S HN 0.099 nan 8.310 nan 0.000 0.523 324 L N 0.349 121.780 121.223 0.346 0.000 2.291 324 L HA 0.262 4.602 4.340 0.000 0.000 0.214 324 L C 0.488 177.478 176.870 0.200 0.000 1.120 324 L CA 1.288 56.312 54.840 0.306 0.000 0.799 324 L CB 0.068 42.197 42.059 0.117 0.000 0.925 324 L HN 0.238 nan 8.230 nan 0.000 0.446 325 L N 0.695 121.962 121.223 0.074 0.000 2.551 325 L HA 0.396 4.736 4.340 0.000 0.000 0.248 325 L C -1.739 175.043 176.870 -0.146 0.000 1.509 325 L CA -1.195 53.606 54.840 -0.064 0.000 0.842 325 L CB 0.805 42.746 42.059 -0.196 0.000 1.087 325 L HN -0.107 nan 8.230 nan 0.000 0.512 326 P HA -0.250 nan 4.420 nan 0.000 0.216 326 P C 1.447 178.668 177.300 -0.132 0.000 1.150 326 P CA 1.295 64.338 63.100 -0.095 0.000 0.843 326 P CB 0.331 31.977 31.700 -0.090 0.000 0.787 327 R N 0.494 120.840 120.500 -0.257 0.000 2.061 327 R HA -0.146 4.195 4.340 0.000 0.000 0.230 327 R C 2.321 178.564 176.300 -0.095 0.000 1.140 327 R CA 1.748 57.659 56.100 -0.314 0.000 0.940 327 R CB -0.459 29.613 30.300 -0.381 0.000 0.839 327 R HN -0.004 nan 8.270 nan 0.000 0.429 328 E N 0.310 120.327 120.200 -0.304 0.000 2.110 328 E HA -0.123 4.227 4.350 0.000 0.000 0.193 328 E C 1.789 178.101 176.600 -0.481 0.000 0.988 328 E CA 1.464 57.558 56.400 -0.511 0.000 0.804 328 E CB -0.211 28.827 29.700 -1.103 0.000 0.745 328 E HN 0.498 nan 8.360 nan 0.000 0.458 329 A N 0.273 122.850 122.820 -0.406 0.000 1.902 329 A HA -0.200 4.121 4.320 0.000 0.000 0.217 329 A C 2.326 180.182 177.584 0.454 0.000 1.181 329 A CA 1.881 53.989 52.037 0.119 0.000 0.623 329 A CB -0.588 18.510 19.000 0.164 0.000 0.818 329 A HN 0.199 nan 8.150 nan 0.000 0.443 330 S N -0.357 115.571 115.700 0.380 0.000 2.368 330 S HA -0.107 4.364 4.470 0.000 0.000 0.224 330 S C 1.917 176.806 174.600 0.480 0.000 1.029 330 S CA 1.173 59.686 58.200 0.522 0.000 0.988 330 S CB -0.259 63.306 63.200 0.608 0.000 0.838 330 S HN 0.582 nan 8.310 nan 0.000 0.462 331 E N 0.780 121.229 120.200 0.416 0.000 2.051 331 E HA -0.083 4.267 4.350 0.000 0.000 0.192 331 E C 1.754 178.614 176.600 0.433 0.000 0.991 331 E CA 0.957 57.574 56.400 0.362 0.000 0.799 331 E CB -0.392 29.500 29.700 0.320 0.000 0.748 331 E HN 0.444 nan 8.360 nan 0.000 0.449 332 F N 0.307 120.385 119.950 0.213 0.000 2.134 332 F HA -0.137 4.390 4.527 0.000 0.000 0.299 332 F C 2.271 178.174 175.800 0.173 0.000 1.097 332 F CA 0.602 58.717 58.000 0.192 0.000 1.264 332 F CB -0.920 38.245 39.000 0.276 0.000 1.001 332 F HN 0.007 nan 8.300 nan 0.000 0.479 333 F N -0.145 119.944 119.950 0.232 0.000 2.102 333 F HA -0.201 4.326 4.527 0.000 0.000 0.298 333 F C 2.738 178.549 175.800 0.019 0.000 1.105 333 F CA 1.859 59.837 58.000 -0.036 0.000 1.239 333 F CB -0.864 37.979 39.000 -0.262 0.000 0.991 333 F HN -0.108 nan 8.300 nan 0.000 0.474 334 S N -1.183 114.618 115.700 0.168 0.000 2.382 334 S HA -0.287 4.184 4.470 0.000 0.000 0.228 334 S C 2.053 176.616 174.600 -0.063 0.000 1.027 334 S CA 1.554 59.774 58.200 0.034 0.000 0.991 334 S CB -0.704 62.586 63.200 0.149 0.000 0.823 334 S HN 0.724 nan 8.310 nan 0.000 0.469 335 H N 1.249 120.270 119.070 -0.081 0.000 2.321 335 H HA -0.052 4.505 4.556 0.000 0.000 0.300 335 H C 1.664 176.881 175.328 -0.186 0.000 1.087 335 H CA 2.262 58.234 56.048 -0.127 0.000 1.319 335 H CB -0.425 29.253 29.762 -0.138 0.000 1.379 335 H HN 0.323 nan 8.280 nan 0.000 0.501 336 D N -0.104 120.149 120.400 -0.245 0.000 2.178 336 D HA -0.123 4.517 4.640 0.000 0.000 0.201 336 D C 2.155 178.227 176.300 -0.380 0.000 0.980 336 D CA 0.878 54.683 54.000 -0.325 0.000 0.842 336 D CB -0.268 40.386 40.800 -0.244 0.000 0.948 336 D HN 0.354 nan 8.370 nan 0.000 0.472 337 L N 0.421 121.378 121.223 -0.444 0.000 2.240 337 L HA 0.026 4.367 4.340 0.000 0.000 0.211 337 L C 1.917 178.637 176.870 -0.251 0.000 1.106 337 L CA 0.704 55.303 54.840 -0.401 0.000 0.793 337 L CB -0.394 41.355 42.059 -0.518 0.000 0.927 337 L HN -0.075 nan 8.230 nan 0.000 0.446 338 L N 0.780 121.853 121.223 -0.250 0.000 1.997 338 L HA -0.157 4.183 4.340 0.000 0.000 0.216 338 L C -0.511 176.263 176.870 -0.159 0.000 1.074 338 L CA 2.312 57.031 54.840 -0.203 0.000 0.763 338 L CB -1.818 40.110 42.059 -0.218 0.000 0.890 338 L HN 0.183 nan 8.230 nan 0.000 0.434 339 P HA -0.128 nan 4.420 nan 0.000 0.216 339 P C 1.830 179.099 177.300 -0.052 0.000 1.150 339 P CA 1.890 64.919 63.100 -0.119 0.000 0.843 339 P CB -0.028 31.579 31.700 -0.154 0.000 0.787 340 S N -0.920 114.733 115.700 -0.078 0.000 2.383 340 S HA -0.055 4.415 4.470 0.000 0.000 0.227 340 S C 1.807 176.602 174.600 0.325 0.000 1.026 340 S CA 0.931 59.119 58.200 -0.020 0.000 0.981 340 S CB -1.038 62.003 63.200 -0.266 0.000 0.818 340 S HN 0.116 nan 8.310 nan 0.000 0.472 341 L N 1.401 122.751 121.223 0.211 0.000 2.083 341 L HA -0.120 4.220 4.340 0.000 0.000 0.209 341 L C 2.305 179.279 176.870 0.173 0.000 1.083 341 L CA 1.198 56.147 54.840 0.182 0.000 0.752 341 L CB -0.604 41.411 42.059 -0.073 0.000 0.899 341 L HN 0.357 nan 8.230 nan 0.000 0.433 342 E N 0.065 120.342 120.200 0.128 0.000 2.409 342 E HA -0.150 4.200 4.350 0.000 0.000 0.198 342 E C 1.924 178.684 176.600 0.266 0.000 1.024 342 E CA 0.661 57.204 56.400 0.239 0.000 0.861 342 E CB 0.020 29.790 29.700 0.116 0.000 0.788 342 E HN 0.543 nan 8.360 nan 0.000 0.521 343 L N 0.418 121.808 121.223 0.278 0.000 2.592 343 L HA 0.051 4.391 4.340 0.000 0.000 0.227 343 L C 1.891 178.872 176.870 0.184 0.000 1.127 343 L CA -0.118 54.881 54.840 0.266 0.000 0.884 343 L CB 0.070 42.323 42.059 0.323 0.000 1.065 343 L HN 0.141 nan 8.230 nan 0.000 0.457 344 L N 0.473 121.727 121.223 0.051 0.000 2.079 344 L HA -0.171 4.169 4.340 0.000 0.000 0.210 344 L C -0.252 176.488 176.870 -0.216 0.000 1.081 344 L CA 1.481 56.111 54.840 -0.350 0.000 0.752 344 L CB -1.453 40.423 42.059 -0.305 0.000 0.896 344 L HN 0.231 nan 8.230 nan 0.000 0.433 345 P HA -0.201 nan 4.420 nan 0.000 0.218 345 P C 0.600 177.849 177.300 -0.084 0.000 1.146 345 P CA 1.250 64.264 63.100 -0.143 0.000 0.813 345 P CB -0.037 31.568 31.700 -0.157 0.000 0.778 346 Q N -0.789 118.990 119.800 -0.036 0.000 2.165 346 Q HA 0.175 4.515 4.340 0.000 0.000 0.245 346 Q C 1.350 177.373 176.000 0.039 0.000 0.841 346 Q CA -0.446 55.360 55.803 0.006 0.000 1.078 346 Q CB -0.157 28.601 28.738 0.033 0.000 1.169 346 Q HN 0.242 nan 8.270 nan 0.000 0.475 347 R N 0.721 121.197 120.500 -0.040 0.000 2.200 347 R HA -0.080 4.261 4.340 0.000 0.000 0.234 347 R C 1.341 177.698 176.300 0.096 0.000 1.127 347 R CA 1.079 57.162 56.100 -0.028 0.000 0.989 347 R CB -0.223 29.823 30.300 -0.423 0.000 0.869 347 R HN 0.126 nan 8.270 nan 0.000 0.459 348 K N 0.573 121.011 120.400 0.063 0.000 2.283 348 K HA -0.058 4.262 4.320 0.000 0.000 0.202 348 K C 1.377 178.035 176.600 0.096 0.000 1.048 348 K CA 1.810 58.150 56.287 0.088 0.000 0.948 348 K CB 0.244 32.777 32.500 0.055 0.000 0.742 348 K HN 0.528 nan 8.250 nan 0.000 0.458 349 T N -3.616 110.992 114.554 0.090 0.000 2.954 349 T HA 0.284 4.634 4.350 0.000 0.000 0.252 349 T C 0.562 175.317 174.700 0.091 0.000 0.983 349 T CA -0.301 61.847 62.100 0.080 0.000 0.941 349 T CB 0.350 69.251 68.868 0.053 0.000 1.141 349 T HN 0.018 nan 8.240 nan 0.000 0.500 350 A N 3.449 126.343 122.820 0.123 0.000 2.484 350 A HA 0.491 4.812 4.320 0.000 0.000 0.268 350 A C -1.048 176.598 177.584 0.104 0.000 1.114 350 A CA -1.101 51.010 52.037 0.123 0.000 0.780 350 A CB 0.038 19.159 19.000 0.200 0.000 1.061 350 A HN 0.177 nan 8.150 nan 0.000 0.505 351 P HA -0.223 nan 4.420 nan 0.000 0.216 351 P C 1.696 178.978 177.300 -0.030 0.000 1.154 351 P CA 1.452 64.562 63.100 0.018 0.000 0.865 351 P CB 0.109 31.808 31.700 -0.002 0.000 0.789 352 V N -1.925 117.911 119.914 -0.130 0.000 2.332 352 V HA -0.219 3.902 4.120 0.000 0.000 0.248 352 V C 1.698 177.558 176.094 -0.390 0.000 1.055 352 V CA 1.907 64.011 62.300 -0.325 0.000 1.038 352 V CB -0.966 30.538 31.823 -0.532 0.000 0.651 352 V HN 0.143 nan 8.190 nan 0.000 0.450 353 W N -1.122 120.170 121.300 -0.014 0.000 2.494 353 W HA 0.101 4.761 4.660 0.000 0.000 0.286 353 W C 2.345 178.941 176.519 0.128 0.000 1.218 353 W CA 0.940 58.275 57.345 -0.016 0.000 1.313 353 W CB -0.419 28.939 29.460 -0.170 0.000 1.105 353 W HN -0.001 nan 8.180 nan 0.000 0.561 354 V N 0.999 121.077 119.914 0.274 0.000 2.343 354 V HA -0.288 3.832 4.120 0.000 0.000 0.247 354 V C 2.318 178.516 176.094 0.173 0.000 1.051 354 V CA 1.755 64.186 62.300 0.218 0.000 1.036 354 V CB -0.757 31.150 31.823 0.140 0.000 0.654 354 V HN 0.154 nan 8.190 nan 0.000 0.451 355 R N 0.022 120.591 120.500 0.115 0.000 2.083 355 R HA -0.167 4.173 4.340 0.000 0.000 0.237 355 R C 2.441 178.817 176.300 0.127 0.000 1.137 355 R CA 1.611 57.761 56.100 0.083 0.000 0.951 355 R CB -0.609 29.713 30.300 0.038 0.000 0.851 355 R HN 0.544 nan 8.270 nan 0.000 0.434 356 A N 1.309 124.244 122.820 0.193 0.000 1.933 356 A HA -0.198 4.122 4.320 0.000 0.000 0.218 356 A C 2.067 179.823 177.584 0.288 0.000 1.175 356 A CA 1.429 53.633 52.037 0.279 0.000 0.628 356 A CB -0.351 18.895 19.000 0.409 0.000 0.814 356 A HN 0.233 nan 8.150 nan 0.000 0.444 357 K N -0.022 120.574 120.400 0.326 0.000 2.057 357 K HA -0.133 4.187 4.320 0.000 0.000 0.206 357 K C 1.931 178.650 176.600 0.198 0.000 1.050 357 K CA 1.557 57.978 56.287 0.224 0.000 0.935 357 K CB -0.186 32.474 32.500 0.266 0.000 0.715 357 K HN 0.425 nan 8.250 nan 0.000 0.439 358 K N 0.830 121.313 120.400 0.138 0.000 2.147 358 K HA -0.095 4.225 4.320 0.000 0.000 0.205 358 K C 2.166 178.762 176.600 -0.006 0.000 1.049 358 K CA 0.886 57.208 56.287 0.058 0.000 0.936 358 K CB -0.087 32.436 32.500 0.038 0.000 0.722 358 K HN 0.213 nan 8.250 nan 0.000 0.446 359 L N 0.417 121.641 121.223 0.001 0.000 2.017 359 L HA -0.183 4.157 4.340 0.000 0.000 0.208 359 L C 2.335 179.115 176.870 -0.152 0.000 1.073 359 L CA 1.273 56.034 54.840 -0.131 0.000 0.745 359 L CB -0.265 41.722 42.059 -0.121 0.000 0.894 359 L HN 0.129 nan 8.230 nan 0.000 0.432 360 F N 1.364 121.238 119.950 -0.126 0.000 2.095 360 F HA -0.294 4.233 4.527 0.000 0.000 0.298 360 F C 2.195 177.959 175.800 -0.059 0.000 1.104 360 F CA 2.023 59.986 58.000 -0.061 0.000 1.232 360 F CB -0.464 38.486 39.000 -0.082 0.000 0.987 360 F HN 0.188 nan 8.300 nan 0.000 0.475 361 D N 0.133 120.413 120.400 -0.200 0.000 2.123 361 D HA -0.188 4.452 4.640 0.000 0.000 0.196 361 D C 2.448 178.591 176.300 -0.262 0.000 0.992 361 D CA 1.185 55.013 54.000 -0.287 0.000 0.833 361 D CB -0.493 40.253 40.800 -0.090 0.000 0.954 361 D HN 0.330 nan 8.370 nan 0.000 0.455 362 R N -0.200 120.155 120.500 -0.242 0.000 2.083 362 R HA -0.138 4.202 4.340 0.000 0.000 0.237 362 R C 2.296 178.390 176.300 -0.342 0.000 1.137 362 R CA 1.171 57.094 56.100 -0.294 0.000 0.951 362 R CB -0.075 30.001 30.300 -0.374 0.000 0.851 362 R HN 0.359 nan 8.270 nan 0.000 0.434 363 H N -1.058 117.841 119.070 -0.285 0.000 2.428 363 H HA -0.081 4.476 4.556 0.000 0.000 0.296 363 H C 2.279 177.575 175.328 -0.054 0.000 1.062 363 H CA 1.296 57.235 56.048 -0.181 0.000 1.350 363 H CB -0.174 29.431 29.762 -0.263 0.000 1.403 363 H HN 0.322 nan 8.280 nan 0.000 0.533 364 C N 0.732 119.953 119.300 -0.131 0.000 2.422 364 C HA -0.035 4.426 4.460 0.000 0.000 0.279 364 C C 3.014 177.953 174.990 -0.084 0.000 1.305 364 C CA 0.828 59.745 59.018 -0.170 0.000 1.757 364 C CB -1.006 26.457 27.740 -0.461 0.000 1.962 364 C HN 0.600 nan 8.230 nan 0.000 0.499 365 A N 0.259 123.017 122.820 -0.102 0.000 2.121 365 A HA -0.130 4.190 4.320 0.000 0.000 0.218 365 A C 2.126 179.701 177.584 -0.014 0.000 1.154 365 A CA 1.056 53.054 52.037 -0.065 0.000 0.679 365 A CB -0.421 18.528 19.000 -0.085 0.000 0.795 365 A HN 0.711 nan 8.150 nan 0.000 0.458 366 R N -0.764 119.762 120.500 0.043 0.000 2.200 366 R HA 0.076 4.416 4.340 0.000 0.000 0.208 366 R C -0.179 176.197 176.300 0.126 0.000 1.033 366 R CA 0.320 56.497 56.100 0.127 0.000 1.000 366 R CB -0.048 30.419 30.300 0.277 0.000 0.906 366 R HN 0.299 nan 8.270 nan 0.000 0.462 367 V N 2.985 122.940 119.914 0.069 0.000 2.387 367 V HA 0.086 4.206 4.120 0.000 0.000 0.260 367 V C 0.060 176.132 176.094 -0.037 0.000 1.054 367 V CA 0.071 62.352 62.300 -0.032 0.000 0.967 367 V CB 0.669 32.451 31.823 -0.069 0.000 1.036 367 V HN 0.119 nan 8.190 nan 0.000 0.481 368 K N 6.228 126.603 120.400 -0.041 0.000 2.339 368 K HA 0.657 4.977 4.320 0.000 0.000 0.264 368 K C -0.555 176.017 176.600 -0.047 0.000 0.986 368 K CA -0.774 55.493 56.287 -0.033 0.000 0.866 368 K CB 1.688 34.178 32.500 -0.016 0.000 1.103 368 K HN 0.455 nan 8.250 nan 0.000 0.441 369 R N 0.909 121.383 120.500 -0.043 0.000 2.725 369 R HA 0.150 4.490 4.340 0.000 0.000 0.277 369 R C 0.651 176.932 176.300 -0.032 0.000 0.987 369 R CA -0.644 55.428 56.100 -0.045 0.000 0.901 369 R CB 1.789 32.055 30.300 -0.057 0.000 1.207 369 R HN 0.593 nan 8.270 nan 0.000 0.463 370 S N 0.660 116.343 115.700 -0.028 0.000 2.419 370 S HA -0.141 4.330 4.470 0.000 0.000 0.233 370 S C 1.513 176.101 174.600 -0.019 0.000 1.016 370 S CA 2.102 60.290 58.200 -0.021 0.000 0.974 370 S CB 0.085 63.273 63.200 -0.019 0.000 0.786 370 S HN 0.692 nan 8.310 nan 0.000 0.492 371 S N 0.652 116.337 115.700 -0.024 0.000 2.507 371 S HA 0.079 4.549 4.470 0.000 0.000 0.235 371 S C 1.576 176.165 174.600 -0.019 0.000 0.988 371 S CA 0.216 58.404 58.200 -0.021 0.000 0.944 371 S CB -0.367 62.817 63.200 -0.027 0.000 0.762 371 S HN 0.574 nan 8.310 nan 0.000 0.526 372 R N 0.195 120.682 120.500 -0.020 0.000 2.300 372 R HA 0.377 4.717 4.340 0.000 0.000 0.199 372 R C 0.438 176.735 176.300 -0.005 0.000 0.920 372 R CA -0.133 55.958 56.100 -0.016 0.000 1.046 372 R CB -0.199 30.088 30.300 -0.021 0.000 0.984 372 R HN 0.398 nan 8.270 nan 0.000 0.493 373 L N 0.000 121.220 121.223 -0.006 0.000 2.949 373 L HA 0.000 4.340 4.340 0.000 0.000 0.249 373 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 373 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 373 L HN 0.000 nan 8.230 nan 0.000 0.502