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 1cs4_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMXL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.305 177.584 -0.465 0.000 1.274 39 A CA 0.000 51.868 52.037 -0.282 0.000 0.836 39 A CB 0.000 18.823 19.000 -0.295 0.000 0.831 40 T N 2.678 116.982 114.554 -0.416 0.000 2.809 40 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 40 T C -1.221 173.275 174.700 -0.340 0.000 0.992 40 T CA -0.328 61.484 62.100 -0.481 0.000 0.957 40 T CB 0.144 68.772 68.868 -0.400 0.000 0.942 40 T HN 0.602 nan 8.240 nan 0.000 0.439 41 H N 4.112 122.934 119.070 -0.413 0.000 2.476 41 H HA 0.452 5.008 4.556 -0.000 0.000 0.328 41 H C 0.133 175.416 175.328 -0.075 0.000 1.073 41 H CA -0.736 55.164 56.048 -0.245 0.000 1.229 41 H CB 0.918 30.502 29.762 -0.295 0.000 1.432 41 H HN 0.469 nan 8.280 nan 0.000 0.477 42 R N 3.640 124.236 120.500 0.160 0.000 2.215 42 R HA 0.402 4.742 4.340 -0.000 0.000 0.336 42 R C -0.416 176.075 176.300 0.319 0.000 0.996 42 R CA -0.526 55.754 56.100 0.300 0.000 0.847 42 R CB 1.000 31.484 30.300 0.306 0.000 1.127 42 R HN 0.382 nan 8.270 nan 0.000 0.465 43 L N 4.432 125.889 121.223 0.390 0.000 2.296 43 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 43 L C -0.605 176.473 176.870 0.347 0.000 1.023 43 L CA -1.081 53.951 54.840 0.319 0.000 0.812 43 L CB 1.325 43.581 42.059 0.328 0.000 1.223 43 L HN 0.334 nan 8.230 nan 0.000 0.421 44 L N 4.880 126.237 121.223 0.223 0.000 2.287 44 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 44 L C -0.695 176.204 176.870 0.047 0.000 1.022 44 L CA -0.079 54.860 54.840 0.166 0.000 0.814 44 L CB 1.260 43.372 42.059 0.089 0.000 1.217 44 L HN 0.446 nan 8.230 nan 0.000 0.420 45 L N 6.447 127.678 121.223 0.013 0.000 2.281 45 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 45 L C -0.536 176.197 176.870 -0.229 0.000 1.074 45 L CA 0.030 54.819 54.840 -0.086 0.000 0.817 45 L CB 0.752 42.783 42.059 -0.046 0.000 1.168 45 L HN 0.580 nan 8.230 nan 0.000 0.434 46 L N 2.891 123.949 121.223 -0.275 0.000 2.350 46 L HA 0.974 5.314 4.340 -0.000 0.000 0.260 46 L C 0.057 176.622 176.870 -0.509 0.000 1.015 46 L CA -0.741 53.814 54.840 -0.475 0.000 0.821 46 L CB 2.269 44.102 42.059 -0.377 0.000 1.370 46 L HN 0.700 nan 8.230 nan 0.000 0.416 47 G N 0.163 108.729 108.800 -0.390 0.000 2.347 47 G HA2 0.455 4.415 3.960 -0.000 0.000 0.303 47 G HA3 0.455 4.415 3.960 -0.000 0.000 0.303 47 G C -1.384 173.546 174.900 0.050 0.000 1.481 47 G CA -0.169 44.633 45.100 -0.497 0.000 0.914 47 G HN 0.816 nan 8.290 nan 0.000 0.638 48 A N -0.559 122.307 122.820 0.076 0.000 2.281 48 A HA 0.770 5.090 4.320 -0.000 0.000 0.271 48 A C 1.317 178.973 177.584 0.121 0.000 1.196 48 A CA 0.697 52.835 52.037 0.169 0.000 0.807 48 A CB -0.219 18.880 19.000 0.165 0.000 1.138 48 A HN 2.298 nan 8.150 nan 0.000 0.506 49 G N -1.730 107.141 108.800 0.118 0.000 2.406 49 G HA2 0.440 4.400 3.960 -0.000 0.000 0.251 49 G HA3 0.440 4.400 3.960 -0.000 0.000 0.251 49 G C 0.097 175.037 174.900 0.066 0.000 1.271 49 G CA 0.504 45.660 45.100 0.095 0.000 0.859 49 G HN 0.923 nan 8.290 nan 0.000 0.540 50 E N -0.057 120.177 120.200 0.056 0.000 3.286 50 E HA -0.299 4.050 4.350 -0.000 0.000 0.292 50 E C 1.836 178.448 176.600 0.022 0.000 0.928 50 E CA 0.791 57.214 56.400 0.038 0.000 0.982 50 E CB -1.383 28.339 29.700 0.036 0.000 1.500 50 E HN 0.668 nan 8.360 nan 0.000 0.441 51 S N -1.292 114.416 115.700 0.015 0.000 2.436 51 S HA 0.151 4.620 4.470 -0.000 0.000 0.228 51 S C 1.640 176.233 174.600 -0.012 0.000 1.014 51 S CA 0.870 59.064 58.200 -0.009 0.000 0.950 51 S CB 0.798 63.966 63.200 -0.052 0.000 0.784 51 S HN 0.902 nan 8.310 nan 0.000 0.504 52 G N 0.793 109.590 108.800 -0.005 0.000 2.200 52 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.145 52 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.145 52 G C 0.635 175.538 174.900 0.006 0.000 1.021 52 G CA 0.096 45.196 45.100 -0.001 0.000 0.720 52 G HN 0.417 nan 8.290 nan 0.000 0.494 53 K N 0.720 121.118 120.400 -0.002 0.000 2.026 53 K HA -0.018 4.302 4.320 -0.000 0.000 0.208 53 K C 2.523 179.128 176.600 0.009 0.000 1.048 53 K CA 1.716 58.001 56.287 -0.003 0.000 0.929 53 K CB -0.225 32.267 32.500 -0.014 0.000 0.713 53 K HN 0.252 nan 8.250 nan 0.000 0.439 54 S N 0.455 116.165 115.700 0.016 0.000 2.423 54 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 54 S C 1.874 176.459 174.600 -0.025 0.000 1.014 54 S CA 1.395 59.597 58.200 0.004 0.000 0.965 54 S CB -0.202 63.005 63.200 0.012 0.000 0.785 54 S HN 0.342 nan 8.310 nan 0.000 0.495 55 T N 2.450 116.989 114.554 -0.025 0.000 2.904 55 T HA 0.098 4.448 4.350 -0.000 0.000 0.267 55 T C 1.673 176.339 174.700 -0.057 0.000 1.059 55 T CA 0.580 62.652 62.100 -0.047 0.000 1.137 55 T CB -0.137 68.703 68.868 -0.046 0.000 0.879 55 T HN 0.248 nan 8.240 nan 0.000 0.467 56 I N 1.319 121.872 120.570 -0.029 0.000 2.226 56 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 56 I C 2.513 178.574 176.117 -0.094 0.000 1.100 56 I CA 1.054 62.339 61.300 -0.025 0.000 1.374 56 I CB -1.249 36.793 38.000 0.070 0.000 1.057 56 I HN 0.126 nan 8.210 nan 0.000 0.413 57 V N 1.073 120.940 119.914 -0.079 0.000 2.343 57 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 57 V C 2.489 178.489 176.094 -0.157 0.000 1.051 57 V CA 1.646 63.879 62.300 -0.112 0.000 1.036 57 V CB -0.779 31.010 31.823 -0.058 0.000 0.654 57 V HN 0.388 nan 8.190 nan 0.000 0.451 58 K N -0.414 119.910 120.400 -0.127 0.000 2.063 58 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 58 K C 2.314 178.809 176.600 -0.175 0.000 1.048 58 K CA 1.344 57.550 56.287 -0.135 0.000 0.928 58 K CB -0.237 32.201 32.500 -0.103 0.000 0.713 58 K HN 0.399 nan 8.250 nan 0.000 0.442 59 Q N -0.129 119.561 119.800 -0.183 0.000 2.226 59 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 59 Q C 2.005 177.810 176.000 -0.326 0.000 0.975 59 Q CA 1.067 56.739 55.803 -0.219 0.000 0.866 59 Q CB -0.033 28.591 28.738 -0.189 0.000 0.915 59 Q HN 0.367 nan 8.270 nan 0.000 0.440 60 M N -0.281 119.076 119.600 -0.404 0.000 2.200 60 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 60 M C 1.991 177.977 176.300 -0.522 0.000 1.066 60 M CA 1.235 56.151 55.300 -0.641 0.000 1.127 60 M CB -0.698 31.344 32.600 -0.930 0.000 1.379 60 M HN 0.147 nan 8.290 nan 0.000 0.420 61 R N 0.075 120.368 120.500 -0.346 0.000 2.081 61 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 61 R C 2.218 178.395 176.300 -0.205 0.000 1.131 61 R CA 1.210 57.172 56.100 -0.230 0.000 0.960 61 R CB -0.369 29.834 30.300 -0.162 0.000 0.856 61 R HN 0.330 nan 8.270 nan 0.000 0.436 62 I N 0.682 121.123 120.570 -0.215 0.000 2.252 62 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 62 I C 2.139 178.114 176.117 -0.237 0.000 1.102 62 I CA 1.245 62.432 61.300 -0.187 0.000 1.385 62 I CB -0.097 37.802 38.000 -0.168 0.000 1.064 62 I HN 0.159 nan 8.210 nan 0.000 0.414 63 L N -0.570 120.436 121.223 -0.363 0.000 2.127 63 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 63 L C 1.753 178.224 176.870 -0.665 0.000 1.080 63 L CA 0.987 55.490 54.840 -0.563 0.000 0.768 63 L CB -0.349 41.234 42.059 -0.792 0.000 0.924 63 L HN 0.353 nan 8.230 nan 0.000 0.444 64 H N -1.755 117.187 119.070 -0.212 0.000 2.785 64 H HA 0.393 4.949 4.556 -0.000 0.000 0.268 64 H C -0.027 175.283 175.328 -0.030 0.000 1.153 64 H CA 0.018 56.004 56.048 -0.104 0.000 1.111 64 H CB 0.655 30.363 29.762 -0.090 0.000 1.633 64 H HN 0.024 nan 8.280 nan 0.000 0.576 87 E N 1.131 121.301 120.200 -0.050 0.000 2.489 87 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 87 E C 1.845 178.411 176.600 -0.056 0.000 1.057 87 E CA -0.033 56.336 56.400 -0.050 0.000 0.866 87 E CB 0.275 29.945 29.700 -0.051 0.000 0.916 87 E HN 0.377 nan 8.360 nan 0.000 0.500 88 K N 1.002 121.363 120.400 -0.065 0.000 2.113 88 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 88 K C 2.182 178.731 176.600 -0.086 0.000 1.047 88 K CA 1.257 57.496 56.287 -0.079 0.000 0.928 88 K CB -0.155 32.285 32.500 -0.100 0.000 0.716 88 K HN 0.079 nan 8.250 nan 0.000 0.446 89 A N 0.976 123.749 122.820 -0.079 0.000 1.972 89 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 89 A C 2.153 179.705 177.584 -0.053 0.000 1.169 89 A CA 1.944 53.939 52.037 -0.071 0.000 0.635 89 A CB -0.777 18.187 19.000 -0.059 0.000 0.810 89 A HN 0.280 nan 8.150 nan 0.000 0.446 90 T N 0.102 114.628 114.554 -0.047 0.000 2.867 90 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 90 T C 1.633 176.309 174.700 -0.038 0.000 1.057 90 T CA 1.275 63.352 62.100 -0.039 0.000 1.136 90 T CB -0.085 68.761 68.868 -0.037 0.000 0.874 90 T HN 0.322 nan 8.240 nan 0.000 0.466 91 K N 1.384 121.759 120.400 -0.041 0.000 2.486 91 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 91 K C 2.086 178.669 176.600 -0.030 0.000 1.033 91 K CA 0.206 56.473 56.287 -0.033 0.000 1.004 91 K CB -0.499 31.985 32.500 -0.027 0.000 0.798 91 K HN 0.297 nan 8.250 nan 0.000 0.495 92 V N 0.904 120.800 119.914 -0.029 0.000 2.358 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 92 V C 2.526 178.576 176.094 -0.073 0.000 1.047 92 V CA 1.672 63.972 62.300 0.000 0.000 1.035 92 V CB -0.453 31.384 31.823 0.023 0.000 0.658 92 V HN 0.247 nan 8.190 nan 0.000 0.452 93 Q N 0.547 120.300 119.800 -0.079 0.000 2.124 93 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 93 Q C 1.793 177.736 176.000 -0.095 0.000 0.977 93 Q CA 1.987 57.728 55.803 -0.103 0.000 0.850 93 Q CB -0.440 28.272 28.738 -0.044 0.000 0.901 93 Q HN 0.647 nan 8.270 nan 0.000 0.429 94 D N -0.531 119.831 120.400 -0.065 0.000 2.178 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 94 D C 1.770 178.010 176.300 -0.100 0.000 0.974 94 D CA 0.901 54.871 54.000 -0.048 0.000 0.841 94 D CB -0.042 40.743 40.800 -0.024 0.000 0.953 94 D HN 0.372 nan 8.370 nan 0.000 0.478 95 I N 0.672 121.140 120.570 -0.170 0.000 2.353 95 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 95 I C 2.110 177.973 176.117 -0.423 0.000 1.119 95 I CA 0.948 62.016 61.300 -0.387 0.000 1.417 95 I CB -0.038 37.745 38.000 -0.362 0.000 1.078 95 I HN -0.091 nan 8.210 nan 0.000 0.421 96 K N 0.690 120.890 120.400 -0.334 0.000 2.211 96 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 96 K C 1.707 178.252 176.600 -0.093 0.000 1.050 96 K CA 1.263 57.309 56.287 -0.402 0.000 0.945 96 K CB -0.220 31.688 32.500 -0.986 0.000 0.732 96 K HN 0.407 nan 8.250 nan 0.000 0.451 97 N N 0.724 119.412 118.700 -0.020 0.000 2.142 97 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 97 N C 1.490 177.053 175.510 0.089 0.000 1.023 97 N CA 0.810 53.936 53.050 0.126 0.000 0.852 97 N CB -0.037 38.498 38.487 0.079 0.000 0.998 97 N HN 0.245 nan 8.380 nan 0.000 0.424 98 N N 0.718 119.427 118.700 0.016 0.000 2.104 98 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 98 N C 1.710 177.283 175.510 0.105 0.000 1.024 98 N CA 0.559 53.650 53.050 0.069 0.000 0.853 98 N CB -0.036 38.501 38.487 0.083 0.000 1.008 98 N HN 0.115 nan 8.380 nan 0.000 0.424 99 L N 2.135 123.387 121.223 0.048 0.000 2.017 99 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 99 L C 2.242 179.249 176.870 0.228 0.000 1.073 99 L CA 1.780 56.697 54.840 0.128 0.000 0.745 99 L CB -0.528 41.606 42.059 0.125 0.000 0.894 99 L HN -0.006 nan 8.230 nan 0.000 0.432 100 K N -0.662 119.928 120.400 0.318 0.000 2.097 100 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 100 K C 2.159 178.854 176.600 0.158 0.000 1.049 100 K CA 1.740 58.226 56.287 0.332 0.000 0.933 100 K CB -0.182 32.415 32.500 0.161 0.000 0.717 100 K HN 0.513 nan 8.250 nan 0.000 0.442 101 E N -0.268 120.003 120.200 0.119 0.000 2.106 101 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 101 E C 1.732 178.393 176.600 0.101 0.000 0.984 101 E CA 0.961 57.413 56.400 0.087 0.000 0.806 101 E CB -0.083 29.668 29.700 0.084 0.000 0.750 101 E HN 0.435 nan 8.360 nan 0.000 0.458 102 A N 0.896 123.782 122.820 0.111 0.000 1.873 102 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 102 A C 2.124 179.762 177.584 0.089 0.000 1.186 102 A CA 1.215 53.313 52.037 0.102 0.000 0.616 102 A CB -0.506 18.532 19.000 0.063 0.000 0.823 102 A HN 0.383 nan 8.150 nan 0.000 0.442 103 I N 0.965 121.576 120.570 0.069 0.000 2.252 103 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 103 I C 2.468 178.627 176.117 0.069 0.000 1.102 103 I CA 2.075 63.412 61.300 0.061 0.000 1.385 103 I CB -0.416 37.597 38.000 0.022 0.000 1.064 103 I HN 0.640 nan 8.210 nan 0.000 0.414 104 E N -1.261 118.975 120.200 0.060 0.000 2.150 104 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 104 E C 1.832 178.445 176.600 0.023 0.000 0.985 104 E CA 1.686 58.101 56.400 0.024 0.000 0.814 104 E CB -0.794 28.900 29.700 -0.010 0.000 0.752 104 E HN 0.380 nan 8.360 nan 0.000 0.466 105 T N 1.814 116.405 114.554 0.061 0.000 2.737 105 T HA -0.032 4.318 4.350 -0.000 0.000 0.265 105 T C 1.975 176.699 174.700 0.040 0.000 1.038 105 T CA 1.225 63.369 62.100 0.073 0.000 1.144 105 T CB -0.187 68.780 68.868 0.165 0.000 0.866 105 T HN 0.157 nan 8.240 nan 0.000 0.434 106 I N 0.794 121.445 120.570 0.135 0.000 2.286 106 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 106 I C 2.414 178.540 176.117 0.016 0.000 1.115 106 I CA 0.828 62.218 61.300 0.150 0.000 1.392 106 I CB -0.370 37.808 38.000 0.298 0.000 1.065 106 I HN 0.094 nan 8.210 nan 0.000 0.418 107 V N 0.926 120.853 119.914 0.022 0.000 2.379 107 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 107 V C 2.661 178.719 176.094 -0.059 0.000 1.044 107 V CA 1.892 64.188 62.300 -0.006 0.000 1.036 107 V CB -0.679 31.149 31.823 0.009 0.000 0.664 107 V HN 0.479 nan 8.190 nan 0.000 0.453 108 A N -0.308 122.465 122.820 -0.077 0.000 2.015 108 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 108 A C 2.262 179.754 177.584 -0.153 0.000 1.163 108 A CA 1.744 53.723 52.037 -0.096 0.000 0.646 108 A CB -0.460 18.494 19.000 -0.078 0.000 0.806 108 A HN 0.560 nan 8.150 nan 0.000 0.448 109 A N -0.888 121.771 122.820 -0.268 0.000 2.072 109 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 109 A C 2.060 179.499 177.584 -0.242 0.000 1.156 109 A CA 0.950 52.746 52.037 -0.402 0.000 0.701 109 A CB -0.468 17.883 19.000 -1.081 0.000 0.816 109 A HN 0.485 nan 8.150 nan 0.000 0.458 110 M N 0.605 120.113 119.600 -0.154 0.000 2.106 110 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 110 M C 2.300 178.566 176.300 -0.057 0.000 1.068 110 M CA 2.087 57.342 55.300 -0.075 0.000 1.100 110 M CB -0.498 32.077 32.600 -0.042 0.000 1.351 110 M HN 0.627 nan 8.290 nan 0.000 0.404 111 S N -0.967 114.696 115.700 -0.063 0.000 2.528 111 S HA 0.059 4.529 4.470 -0.000 0.000 0.219 111 S C 1.246 175.821 174.600 -0.041 0.000 0.985 111 S CA 0.244 58.416 58.200 -0.046 0.000 0.914 111 S CB -0.345 62.828 63.200 -0.045 0.000 0.776 111 S HN 0.477 nan 8.310 nan 0.000 0.526 112 N N 0.853 119.520 118.700 -0.055 0.000 2.356 112 N HA 0.276 5.016 4.740 -0.000 0.000 0.178 112 N C 0.153 175.652 175.510 -0.019 0.000 1.075 112 N CA 0.032 53.059 53.050 -0.039 0.000 0.889 112 N CB 0.209 38.667 38.487 -0.048 0.000 0.999 112 N HN 0.400 nan 8.380 nan 0.000 0.464 113 L N 1.472 122.685 121.223 -0.018 0.000 2.473 113 L HA 0.144 4.484 4.340 -0.000 0.000 0.268 113 L C 0.075 176.954 176.870 0.016 0.000 1.215 113 L CA -0.041 54.809 54.840 0.016 0.000 0.823 113 L CB 0.891 42.971 42.059 0.035 0.000 1.099 113 L HN -0.221 nan 8.230 nan 0.000 0.483 114 V N 2.553 122.483 119.914 0.027 0.000 2.325 114 V HA 0.299 4.419 4.120 -0.000 0.000 0.280 114 V C -1.664 174.445 176.094 0.024 0.000 1.016 114 V CA -1.180 61.132 62.300 0.020 0.000 0.818 114 V CB 1.049 32.883 31.823 0.019 0.000 1.019 114 V HN 0.703 nan 8.190 nan 0.000 0.434 115 P HA 0.488 nan 4.420 nan 0.000 0.276 115 P C -2.901 174.407 177.300 0.013 0.000 1.252 115 P CA -1.773 61.335 63.100 0.013 0.000 0.802 115 P CB 0.699 32.405 31.700 0.011 0.000 1.035 116 P HA 0.094 nan 4.420 nan 0.000 0.271 116 P C -0.608 176.694 177.300 0.003 0.000 1.218 116 P CA -0.085 63.015 63.100 -0.000 0.000 0.780 116 P CB 0.419 32.114 31.700 -0.009 0.000 0.901 117 V N 2.993 122.909 119.914 0.004 0.000 2.439 117 V HA 0.241 4.361 4.120 -0.000 0.000 0.282 117 V C 0.469 176.561 176.094 -0.003 0.000 1.039 117 V CA -0.423 61.882 62.300 0.009 0.000 0.913 117 V CB 1.062 32.900 31.823 0.025 0.000 0.983 117 V HN 0.457 nan 8.190 nan 0.000 0.460 118 E N 3.292 123.489 120.200 -0.005 0.000 2.214 118 E HA 0.498 4.848 4.350 -0.000 0.000 0.274 118 E C -0.533 176.058 176.600 -0.015 0.000 0.977 118 E CA -0.694 55.697 56.400 -0.015 0.000 0.827 118 E CB 2.339 32.029 29.700 -0.016 0.000 1.130 118 E HN 0.484 nan 8.360 nan 0.000 0.394 119 L N 1.290 122.499 121.223 -0.024 0.000 2.426 119 L HA 0.071 4.411 4.340 -0.000 0.000 0.271 119 L C 1.351 178.207 176.870 -0.023 0.000 1.169 119 L CA -0.013 54.813 54.840 -0.024 0.000 0.836 119 L CB 0.607 42.642 42.059 -0.038 0.000 1.112 119 L HN 0.668 nan 8.230 nan 0.000 0.465 120 A N 2.956 125.765 122.820 -0.019 0.000 2.123 120 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 120 A C 0.543 178.117 177.584 -0.016 0.000 1.152 120 A CA 0.538 52.564 52.037 -0.018 0.000 0.728 120 A CB -0.181 18.808 19.000 -0.020 0.000 0.814 120 A HN 0.793 nan 8.150 nan 0.000 0.464 121 N N -0.693 117.997 118.700 -0.017 0.000 2.410 121 N HA 0.274 5.014 4.740 -0.000 0.000 0.287 121 N C -2.678 172.820 175.510 -0.021 0.000 1.044 121 N CA -1.163 51.881 53.050 -0.010 0.000 0.881 121 N CB 1.911 40.399 38.487 0.001 0.000 1.405 121 N HN -0.178 nan 8.380 nan 0.000 0.490 122 P HA -0.151 nan 4.420 nan 0.000 0.218 122 P C 1.234 178.502 177.300 -0.053 0.000 1.148 122 P CA 0.994 64.062 63.100 -0.052 0.000 0.822 122 P CB 0.642 32.331 31.700 -0.018 0.000 0.784 123 E N -0.139 120.083 120.200 0.037 0.000 2.118 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 123 E C 1.379 178.040 176.600 0.100 0.000 0.992 123 E CA 1.015 57.496 56.400 0.136 0.000 0.804 123 E CB -0.370 29.395 29.700 0.108 0.000 0.741 123 E HN 0.159 nan 8.360 nan 0.000 0.458 124 N N 0.713 119.421 118.700 0.013 0.000 2.520 124 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 124 N C 1.613 177.077 175.510 -0.076 0.000 1.068 124 N CA 0.685 53.731 53.050 -0.007 0.000 0.911 124 N CB -0.131 38.355 38.487 -0.002 0.000 0.961 124 N HN 0.253 nan 8.380 nan 0.000 0.446 125 Q N 0.246 119.920 119.800 -0.209 0.000 2.167 125 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 125 Q C 1.378 177.171 176.000 -0.345 0.000 0.970 125 Q CA 1.340 56.943 55.803 -0.333 0.000 0.855 125 Q CB -0.304 28.128 28.738 -0.510 0.000 0.911 125 Q HN 0.374 nan 8.270 nan 0.000 0.438 126 F N -0.467 119.464 119.950 -0.033 0.000 2.293 126 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 126 F C 2.165 177.921 175.800 -0.073 0.000 1.089 126 F CA 0.774 58.747 58.000 -0.045 0.000 1.377 126 F CB -0.021 38.947 39.000 -0.053 0.000 1.051 126 F HN 0.012 nan 8.300 nan 0.000 0.511 127 R N -0.042 120.480 120.500 0.038 0.000 2.115 127 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 127 R C 2.066 178.390 176.300 0.040 0.000 1.111 127 R CA 1.083 57.144 56.100 -0.065 0.000 0.976 127 R CB -0.651 29.613 30.300 -0.060 0.000 0.870 127 R HN 0.184 nan 8.270 nan 0.000 0.445 128 V N 1.443 121.364 119.914 0.012 0.000 2.358 128 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 128 V C 1.473 177.569 176.094 0.004 0.000 1.047 128 V CA 1.811 64.112 62.300 0.002 0.000 1.035 128 V CB -0.360 31.442 31.823 -0.035 0.000 0.658 128 V HN 0.209 nan 8.190 nan 0.000 0.452 129 D N -1.005 119.405 120.400 0.015 0.000 2.144 129 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 129 D C 1.872 178.197 176.300 0.042 0.000 0.984 129 D CA 1.393 55.410 54.000 0.029 0.000 0.834 129 D CB -0.241 40.601 40.800 0.071 0.000 0.955 129 D HN 0.583 nan 8.370 nan 0.000 0.465 130 Y N 1.417 121.703 120.300 -0.023 0.000 2.114 130 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 130 Y C 2.108 178.014 175.900 0.010 0.000 1.143 130 Y CA 1.276 59.368 58.100 -0.012 0.000 1.135 130 Y CB -0.288 38.119 38.460 -0.088 0.000 0.980 130 Y HN -0.152 nan 8.280 nan 0.000 0.499 131 I N 0.566 121.092 120.570 -0.074 0.000 2.208 131 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 131 I C 2.421 178.418 176.117 -0.200 0.000 1.097 131 I CA 1.575 62.794 61.300 -0.136 0.000 1.363 131 I CB -1.454 36.553 38.000 0.012 0.000 1.051 131 I HN 0.391 nan 8.210 nan 0.000 0.413 132 L N 0.570 121.711 121.223 -0.137 0.000 2.141 132 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 132 L C 2.622 179.399 176.870 -0.154 0.000 1.094 132 L CA 1.392 56.159 54.840 -0.123 0.000 0.763 132 L CB -0.602 41.411 42.059 -0.077 0.000 0.908 132 L HN 0.315 nan 8.230 nan 0.000 0.437 133 S N -0.395 115.193 115.700 -0.187 0.000 2.453 133 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 133 S C 1.575 176.039 174.600 -0.227 0.000 1.005 133 S CA 0.840 58.937 58.200 -0.172 0.000 0.949 133 S CB -0.414 62.706 63.200 -0.133 0.000 0.774 133 S HN 0.350 nan 8.310 nan 0.000 0.510 134 V N -1.834 117.866 119.914 -0.357 0.000 3.578 134 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 134 V C 2.011 177.835 176.094 -0.449 0.000 1.376 134 V CA 0.461 62.501 62.300 -0.432 0.000 1.083 134 V CB -0.686 30.742 31.823 -0.658 0.000 0.911 134 V HN 0.413 nan 8.190 nan 0.000 0.433 135 M N 2.014 121.426 119.600 -0.313 0.000 2.088 135 M HA -0.209 4.271 4.480 -0.000 0.000 0.256 135 M C 1.662 177.839 176.300 -0.206 0.000 1.071 135 M CA 2.513 57.669 55.300 -0.241 0.000 1.097 135 M CB -0.247 32.263 32.600 -0.151 0.000 1.315 135 M HN 0.433 nan 8.290 nan 0.000 0.406 136 N N 0.259 118.864 118.700 -0.159 0.000 2.398 136 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 136 N C -0.509 174.935 175.510 -0.109 0.000 1.122 136 N CA 0.123 53.105 53.050 -0.113 0.000 0.866 136 N CB -0.006 38.436 38.487 -0.075 0.000 0.970 136 N HN 0.194 nan 8.380 nan 0.000 0.462 137 V N 3.296 123.117 119.914 -0.154 0.000 2.458 137 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 137 V C -0.972 175.082 176.094 -0.067 0.000 1.009 137 V CA -0.661 61.579 62.300 -0.101 0.000 1.091 137 V CB 0.542 32.307 31.823 -0.096 0.000 0.960 137 V HN 0.078 nan 8.190 nan 0.000 0.476 138 P HA -0.108 nan 4.420 nan 0.000 0.202 138 P C 0.294 177.609 177.300 0.025 0.000 1.149 138 P CA 0.987 64.085 63.100 -0.002 0.000 0.931 138 P CB 0.135 31.838 31.700 0.004 0.000 0.762 139 D N -0.286 120.138 120.400 0.040 0.000 2.468 139 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 139 D C -0.595 175.757 176.300 0.086 0.000 1.155 139 D CA -0.279 53.758 54.000 0.061 0.000 0.924 139 D CB -0.351 40.473 40.800 0.040 0.000 1.029 139 D HN -0.040 nan 8.370 nan 0.000 0.515 140 F N 2.289 122.163 119.950 -0.126 0.000 2.445 140 F HA 0.068 4.595 4.527 -0.000 0.000 0.359 140 F C 1.258 176.971 175.800 -0.146 0.000 1.101 140 F CA -1.225 56.612 58.000 -0.272 0.000 1.177 140 F CB 0.807 39.441 39.000 -0.610 0.000 1.110 140 F HN 0.196 nan 8.300 nan 0.000 0.522 141 D N 3.333 123.423 120.400 -0.516 0.000 2.349 141 D HA -0.051 4.589 4.640 -0.000 0.000 0.224 141 D C 0.048 176.174 176.300 -0.290 0.000 1.029 141 D CA 0.204 54.028 54.000 -0.293 0.000 0.879 141 D CB -0.641 40.035 40.800 -0.208 0.000 0.906 141 D HN 0.385 nan 8.370 nan 0.000 0.528 142 F N -0.803 118.557 119.950 -0.983 0.000 2.688 142 F HA -0.160 4.366 4.527 -0.000 0.000 0.276 142 F C -1.996 173.630 175.800 -0.290 0.000 1.034 142 F CA -0.474 57.101 58.000 -0.708 0.000 0.991 142 F CB -1.734 37.079 39.000 -0.311 0.000 1.119 142 F HN 0.075 nan 8.300 nan 0.000 0.837 143 P HA 0.098 nan 4.420 nan 0.000 0.272 143 P C -1.747 175.667 177.300 0.189 0.000 1.240 143 P CA -1.059 62.046 63.100 0.009 0.000 0.791 143 P CB 0.547 32.234 31.700 -0.022 0.000 0.978 144 P HA -0.149 nan 4.420 nan 0.000 0.222 144 P C 0.791 178.177 177.300 0.143 0.000 1.147 144 P CA 1.338 64.575 63.100 0.227 0.000 0.790 144 P CB -0.052 31.702 31.700 0.090 0.000 0.780 145 E N -1.186 119.023 120.200 0.014 0.000 2.072 145 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 145 E C 1.750 178.126 176.600 -0.374 0.000 0.985 145 E CA 0.726 56.976 56.400 -0.250 0.000 0.801 145 E CB -0.991 28.567 29.700 -0.237 0.000 0.750 145 E HN 0.218 nan 8.360 nan 0.000 0.452 146 F N 1.116 120.978 119.950 -0.147 0.000 2.091 146 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 146 F C 1.801 177.566 175.800 -0.058 0.000 1.103 146 F CA 1.647 59.655 58.000 0.014 0.000 1.228 146 F CB -0.373 38.678 39.000 0.084 0.000 0.984 146 F HN -0.028 nan 8.300 nan 0.000 0.477 147 Y N 0.604 120.942 120.300 0.063 0.000 2.274 147 Y HA -0.163 4.386 4.550 -0.000 0.000 0.290 147 Y C 2.443 178.257 175.900 -0.144 0.000 1.145 147 Y CA 1.592 59.662 58.100 -0.050 0.000 1.203 147 Y CB -0.738 37.769 38.460 0.078 0.000 0.984 147 Y HN 0.198 nan 8.280 nan 0.000 0.533 148 E N -0.802 119.364 120.200 -0.056 0.000 2.072 148 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 148 E C 1.851 178.399 176.600 -0.087 0.000 0.985 148 E CA 1.229 57.560 56.400 -0.114 0.000 0.801 148 E CB -0.164 29.408 29.700 -0.214 0.000 0.750 148 E HN 0.593 nan 8.360 nan 0.000 0.452 149 H N 0.233 119.234 119.070 -0.115 0.000 2.357 149 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 149 H C 2.117 177.386 175.328 -0.097 0.000 1.082 149 H CA 1.245 57.227 56.048 -0.111 0.000 1.342 149 H CB -0.590 29.084 29.762 -0.147 0.000 1.389 149 H HN 0.191 nan 8.280 nan 0.000 0.511 150 A N 1.310 124.063 122.820 -0.111 0.000 1.877 150 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 150 A C 2.411 180.016 177.584 0.034 0.000 1.186 150 A CA 1.994 53.954 52.037 -0.129 0.000 0.620 150 A CB -0.448 18.337 19.000 -0.357 0.000 0.822 150 A HN 0.389 nan 8.150 nan 0.000 0.443 151 K N -0.395 120.034 120.400 0.047 0.000 2.057 151 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 151 K C 2.128 178.809 176.600 0.135 0.000 1.049 151 K CA 1.233 57.592 56.287 0.120 0.000 0.931 151 K CB -0.333 32.219 32.500 0.087 0.000 0.714 151 K HN 0.364 nan 8.250 nan 0.000 0.440 152 A N 1.230 124.109 122.820 0.099 0.000 1.877 152 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 152 A C 2.117 179.756 177.584 0.091 0.000 1.186 152 A CA 1.316 53.407 52.037 0.089 0.000 0.620 152 A CB -0.656 18.403 19.000 0.099 0.000 0.822 152 A HN 0.325 nan 8.150 nan 0.000 0.443 153 L N -1.697 119.592 121.223 0.110 0.000 2.046 153 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 153 L C 2.565 179.533 176.870 0.163 0.000 1.077 153 L CA 1.380 56.288 54.840 0.112 0.000 0.747 153 L CB -0.406 41.717 42.059 0.108 0.000 0.896 153 L HN 0.802 nan 8.230 nan 0.000 0.432 154 W N 1.149 122.441 121.300 -0.012 0.000 2.525 154 W HA -0.142 4.517 4.660 -0.001 0.000 0.259 154 W C 1.559 178.065 176.519 -0.021 0.000 1.253 154 W CA 0.999 58.328 57.345 -0.025 0.000 1.262 154 W CB 0.203 29.639 29.460 -0.040 0.000 1.122 154 W HN 0.286 nan 8.180 nan 0.000 0.607 155 E N -0.145 120.017 120.200 -0.063 0.000 2.400 155 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 155 E C 0.577 177.097 176.600 -0.134 0.000 1.012 155 E CA -0.083 56.222 56.400 -0.159 0.000 0.875 155 E CB -0.117 29.551 29.700 -0.054 0.000 0.859 155 E HN 0.053 nan 8.360 nan 0.000 0.498 156 D N 1.614 121.968 120.400 -0.076 0.000 2.417 156 D HA -0.073 4.567 4.640 -0.000 0.000 0.250 156 D C 0.798 177.047 176.300 -0.086 0.000 1.166 156 D CA 0.181 54.148 54.000 -0.054 0.000 0.881 156 D CB 0.965 41.757 40.800 -0.014 0.000 1.164 156 D HN -0.007 nan 8.370 nan 0.000 0.467 157 E N 3.033 123.189 120.200 -0.074 0.000 2.160 157 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 157 E C 1.838 178.413 176.600 -0.042 0.000 0.991 157 E CA 0.968 57.325 56.400 -0.072 0.000 0.810 157 E CB -0.306 29.363 29.700 -0.051 0.000 0.742 157 E HN 0.756 nan 8.360 nan 0.000 0.466 158 G N 1.177 109.963 108.800 -0.023 0.000 2.421 158 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 158 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 158 G C 1.845 176.757 174.900 0.021 0.000 1.171 158 G CA 0.856 45.955 45.100 -0.002 0.000 0.775 158 G HN 0.200 nan 8.290 nan 0.000 0.543 159 V N 0.443 120.369 119.914 0.021 0.000 2.490 159 V HA -0.122 3.997 4.120 -0.000 0.000 0.250 159 V C 2.756 178.909 176.094 0.098 0.000 1.061 159 V CA 2.005 64.349 62.300 0.073 0.000 1.064 159 V CB -0.419 31.456 31.823 0.087 0.000 0.670 159 V HN 0.361 nan 8.190 nan 0.000 0.461 160 R N -0.018 120.472 120.500 -0.016 0.000 2.090 160 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 160 R C 2.300 178.661 176.300 0.101 0.000 1.110 160 R CA 1.359 57.428 56.100 -0.051 0.000 0.973 160 R CB -0.353 29.811 30.300 -0.228 0.000 0.869 160 R HN 0.497 nan 8.270 nan 0.000 0.440 161 A N 0.093 122.951 122.820 0.065 0.000 1.930 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 161 A C 2.384 180.037 177.584 0.116 0.000 1.175 161 A CA 1.460 53.541 52.037 0.072 0.000 0.627 161 A CB -1.121 17.904 19.000 0.041 0.000 0.815 161 A HN 0.620 nan 8.150 nan 0.000 0.443 162 C N -1.596 117.793 119.300 0.148 0.000 2.422 162 C HA -0.114 4.346 4.460 -0.000 0.000 0.279 162 C C 2.441 177.622 174.990 0.318 0.000 1.305 162 C CA 1.194 60.333 59.018 0.200 0.000 1.757 162 C CB -1.480 26.358 27.740 0.164 0.000 1.962 162 C HN 0.697 nan 8.230 nan 0.000 0.499 163 Y N 1.744 122.169 120.300 0.209 0.000 2.314 163 Y HA 0.006 4.555 4.550 -0.001 0.000 0.293 163 Y C 2.243 178.223 175.900 0.133 0.000 1.129 163 Y CA 1.833 60.075 58.100 0.236 0.000 1.201 163 Y CB -0.406 38.233 38.460 0.299 0.000 0.999 163 Y HN 0.322 nan 8.280 nan 0.000 0.541 164 E N 0.557 120.736 120.200 -0.035 0.000 2.418 164 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 164 E C 1.048 177.576 176.600 -0.120 0.000 1.026 164 E CA 0.743 57.067 56.400 -0.128 0.000 0.862 164 E CB -0.104 29.592 29.700 -0.007 0.000 0.799 164 E HN 0.573 nan 8.360 nan 0.000 0.518 165 R N 0.324 120.795 120.500 -0.048 0.000 2.586 165 R HA 0.115 4.455 4.340 -0.000 0.000 0.336 165 R C 1.655 177.887 176.300 -0.113 0.000 1.060 165 R CA 0.172 56.262 56.100 -0.017 0.000 1.079 165 R CB 0.336 30.689 30.300 0.089 0.000 1.317 165 R HN 0.026 nan 8.270 nan 0.000 0.568 166 S N 1.023 116.513 115.700 -0.350 0.000 2.469 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 166 S C 1.629 175.795 174.600 -0.724 0.000 0.998 166 S CA 1.131 58.814 58.200 -0.862 0.000 0.957 166 S CB -0.287 62.533 63.200 -0.632 0.000 0.764 166 S HN 0.456 nan 8.310 nan 0.000 0.514 167 N N 1.563 120.029 118.700 -0.390 0.000 2.550 167 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 167 N C 0.905 176.312 175.510 -0.171 0.000 1.110 167 N CA 0.783 53.671 53.050 -0.271 0.000 0.912 167 N CB -0.328 38.022 38.487 -0.229 0.000 0.968 167 N HN 0.613 nan 8.380 nan 0.000 0.448 168 E N -0.748 119.365 120.200 -0.145 0.000 2.474 168 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 168 E C -0.384 176.309 176.600 0.155 0.000 1.041 168 E CA 0.178 56.603 56.400 0.042 0.000 0.874 168 E CB 0.103 29.880 29.700 0.129 0.000 0.914 168 E HN 0.613 nan 8.360 nan 0.000 0.498 169 Y N -2.570 117.737 120.300 0.012 0.000 2.889 169 Y HA 0.463 5.014 4.550 0.001 0.000 0.317 169 Y C -0.835 175.078 175.900 0.020 0.000 1.414 169 Y CA -1.532 56.580 58.100 0.020 0.000 1.091 169 Y CB 0.588 39.065 38.460 0.028 0.000 1.358 169 Y HN -0.389 nan 8.280 nan 0.000 0.487 170 Q N 1.963 121.894 119.800 0.218 0.000 2.398 170 Q HA 0.437 4.777 4.340 -0.000 0.000 0.251 170 Q C -1.700 174.383 176.000 0.139 0.000 0.999 170 Q CA -0.343 55.522 55.803 0.102 0.000 0.874 170 Q CB 1.819 30.616 28.738 0.099 0.000 1.215 170 Q HN 0.702 nan 8.270 nan 0.000 0.470 171 L N 3.967 125.206 121.223 0.028 0.000 2.381 171 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 171 L C -0.227 176.679 176.870 0.060 0.000 0.988 171 L CA -0.779 54.111 54.840 0.084 0.000 0.824 171 L CB 1.388 43.486 42.059 0.064 0.000 1.263 171 L HN 0.549 nan 8.230 nan 0.000 0.410 172 I N 0.189 120.814 120.570 0.092 0.000 2.872 172 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 172 I C 0.170 176.333 176.117 0.076 0.000 1.216 172 I CA 0.035 61.383 61.300 0.080 0.000 1.424 172 I CB 0.424 38.485 38.000 0.101 0.000 1.351 172 I HN 0.674 nan 8.210 nan 0.000 0.592 173 D N 2.639 123.068 120.400 0.048 0.000 2.219 173 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 173 D C 1.813 178.130 176.300 0.027 0.000 0.970 173 D CA 1.635 55.654 54.000 0.031 0.000 0.851 173 D CB -0.171 40.628 40.800 -0.002 0.000 0.943 173 D HN 0.851 nan 8.370 nan 0.000 0.488 174 C N -0.348 118.966 119.300 0.023 0.000 2.573 174 C HA 0.606 5.066 4.460 -0.000 0.000 0.273 174 C C 2.510 177.514 174.990 0.024 0.000 1.346 174 C CA -0.562 58.431 59.018 -0.041 0.000 1.702 174 C CB -1.180 26.532 27.740 -0.045 0.000 1.751 174 C HN 0.200 nan 8.230 nan 0.000 0.583 175 A N 1.381 124.243 122.820 0.071 0.000 1.859 175 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 175 A C 2.430 179.899 177.584 -0.192 0.000 1.209 175 A CA 2.271 54.315 52.037 0.013 0.000 0.639 175 A CB -0.987 18.076 19.000 0.104 0.000 0.835 175 A HN 0.721 nan 8.150 nan 0.000 0.450 176 Q N -2.385 117.328 119.800 -0.144 0.000 2.167 176 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 176 Q C 1.930 177.851 176.000 -0.132 0.000 0.970 176 Q CA 1.699 57.367 55.803 -0.225 0.000 0.855 176 Q CB -0.242 28.532 28.738 0.059 0.000 0.911 176 Q HN 0.794 nan 8.270 nan 0.000 0.438 177 Y N -0.174 119.997 120.300 -0.215 0.000 2.181 177 Y HA -0.207 4.342 4.550 -0.001 0.000 0.288 177 Y C 1.419 177.149 175.900 -0.283 0.000 1.146 177 Y CA 1.869 59.800 58.100 -0.281 0.000 1.164 177 Y CB -0.313 37.886 38.460 -0.436 0.000 0.982 177 Y HN 0.110 nan 8.280 nan 0.000 0.515 178 F N -0.838 119.085 119.950 -0.045 0.000 2.234 178 F HA -0.105 4.423 4.527 0.002 0.000 0.296 178 F C 2.044 177.689 175.800 -0.259 0.000 1.089 178 F CA 0.448 58.367 58.000 -0.135 0.000 1.343 178 F CB -0.211 38.784 39.000 -0.009 0.000 1.040 178 F HN -0.039 nan 8.300 nan 0.000 0.498 179 L N -0.243 120.827 121.223 -0.255 0.000 2.275 179 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 179 L C 1.393 177.989 176.870 -0.458 0.000 1.119 179 L CA 0.873 55.356 54.840 -0.595 0.000 0.790 179 L CB -0.471 40.703 42.059 -1.476 0.000 0.919 179 L HN 0.061 nan 8.230 nan 0.000 0.443 180 D N 0.503 120.746 120.400 -0.261 0.000 2.347 180 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 180 D C 1.077 177.339 176.300 -0.064 0.000 0.976 180 D CA 0.809 54.791 54.000 -0.030 0.000 0.884 180 D CB 0.196 40.993 40.800 -0.005 0.000 0.915 180 D HN 0.466 nan 8.370 nan 0.000 0.526 181 K N -0.027 120.302 120.400 -0.118 0.000 3.123 181 K HA 0.281 4.601 4.320 -0.000 0.000 0.209 181 K C 0.861 177.405 176.600 -0.093 0.000 1.132 181 K CA -0.161 56.062 56.287 -0.105 0.000 0.992 181 K CB 0.117 32.521 32.500 -0.159 0.000 0.773 181 K HN -0.076 nan 8.250 nan 0.000 0.458 182 I N 1.191 121.728 120.570 -0.056 0.000 2.286 182 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 182 I C 1.104 177.152 176.117 -0.114 0.000 1.115 182 I CA 1.212 62.495 61.300 -0.029 0.000 1.392 182 I CB -0.006 38.028 38.000 0.056 0.000 1.065 182 I HN 0.363 nan 8.210 nan 0.000 0.418 183 D N 0.171 120.517 120.400 -0.091 0.000 2.310 183 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 183 D C 2.176 178.385 176.300 -0.152 0.000 0.965 183 D CA 0.941 54.873 54.000 -0.112 0.000 0.879 183 D CB 0.186 40.951 40.800 -0.058 0.000 0.921 183 D HN 0.212 nan 8.370 nan 0.000 0.510 184 V N 0.621 120.433 119.914 -0.170 0.000 2.426 184 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 184 V C 2.430 178.275 176.094 -0.415 0.000 1.036 184 V CA 0.522 62.721 62.300 -0.169 0.000 1.044 184 V CB -0.021 31.753 31.823 -0.082 0.000 0.688 184 V HN 0.104 nan 8.190 nan 0.000 0.462 185 I N 1.244 121.430 120.570 -0.639 0.000 2.394 185 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 185 I C 2.517 178.180 176.117 -0.757 0.000 1.136 185 I CA 1.627 62.278 61.300 -1.083 0.000 1.425 185 I CB -0.417 37.183 38.000 -0.668 0.000 1.079 185 I HN 0.418 nan 8.210 nan 0.000 0.425 186 K N 0.600 120.569 120.400 -0.718 0.000 2.362 186 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 186 K C 0.598 176.914 176.600 -0.474 0.000 1.046 186 K CA 0.533 56.229 56.287 -0.984 0.000 0.952 186 K CB -0.133 31.624 32.500 -1.238 0.000 0.753 186 K HN 0.228 nan 8.250 nan 0.000 0.466 187 Q N 2.424 122.056 119.800 -0.279 0.000 2.364 187 Q HA -0.058 4.282 4.340 -0.000 0.000 0.267 187 Q C 0.620 176.599 176.000 -0.034 0.000 0.999 187 Q CA 0.510 56.248 55.803 -0.109 0.000 0.886 187 Q CB 0.965 29.685 28.738 -0.030 0.000 1.243 187 Q HN 0.459 nan 8.270 nan 0.000 0.415 188 D N 1.165 121.550 120.400 -0.023 0.000 2.224 188 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 188 D C 0.518 176.828 176.300 0.018 0.000 0.965 188 D CA 0.928 54.928 54.000 -0.001 0.000 0.852 188 D CB -0.014 40.781 40.800 -0.008 0.000 0.947 188 D HN 0.666 nan 8.370 nan 0.000 0.494 189 D N -0.634 119.779 120.400 0.021 0.000 2.325 189 D HA -0.111 4.529 4.640 -0.000 0.000 0.225 189 D C 0.257 176.574 176.300 0.030 0.000 1.096 189 D CA -0.699 53.308 54.000 0.012 0.000 0.844 189 D CB -0.727 40.073 40.800 0.001 0.000 0.925 189 D HN 0.186 nan 8.370 nan 0.000 0.513 190 Y N 1.935 122.197 120.300 -0.063 0.000 2.620 190 Y HA 0.219 4.769 4.550 -0.001 0.000 0.330 190 Y C -0.797 175.073 175.900 -0.050 0.000 1.186 190 Y CA -0.248 57.814 58.100 -0.062 0.000 1.467 190 Y CB 0.756 39.164 38.460 -0.086 0.000 1.262 190 Y HN -0.223 nan 8.280 nan 0.000 0.550 191 V N 9.139 128.625 119.914 -0.714 0.000 2.443 191 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 191 V C -2.233 173.381 176.094 -0.800 0.000 1.021 191 V CA -2.067 59.835 62.300 -0.665 0.000 0.848 191 V CB 1.472 33.127 31.823 -0.281 0.000 0.998 191 V HN 0.745 nan 8.190 nan 0.000 0.424 192 P HA 0.119 nan 4.420 nan 0.000 0.263 192 P C 0.165 177.396 177.300 -0.116 0.000 1.195 192 P CA 0.365 63.270 63.100 -0.326 0.000 0.762 192 P CB 0.433 32.036 31.700 -0.161 0.000 0.799 193 S N 1.750 117.462 115.700 0.020 0.000 2.655 193 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 193 S C 0.941 175.562 174.600 0.036 0.000 1.240 193 S CA -0.301 57.918 58.200 0.033 0.000 0.986 193 S CB 0.597 63.848 63.200 0.086 0.000 0.985 193 S HN 0.286 nan 8.310 nan 0.000 0.562 194 D N 0.260 120.666 120.400 0.011 0.000 2.123 194 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 194 D C 1.936 178.234 176.300 -0.003 0.000 0.992 194 D CA 1.497 55.490 54.000 -0.011 0.000 0.833 194 D CB -0.381 40.400 40.800 -0.032 0.000 0.954 194 D HN 0.678 nan 8.370 nan 0.000 0.455 195 Q N 0.636 120.448 119.800 0.021 0.000 2.167 195 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 195 Q C 1.181 177.178 176.000 -0.005 0.000 0.970 195 Q CA 1.333 57.127 55.803 -0.015 0.000 0.855 195 Q CB -0.140 28.621 28.738 0.037 0.000 0.911 195 Q HN 0.153 nan 8.270 nan 0.000 0.438 196 D N -0.371 120.139 120.400 0.183 0.000 2.117 196 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 196 D C 1.657 178.111 176.300 0.256 0.000 0.987 196 D CA 1.057 55.278 54.000 0.368 0.000 0.829 196 D CB -0.113 40.961 40.800 0.455 0.000 0.961 196 D HN 0.321 nan 8.370 nan 0.000 0.460 197 L N 0.076 121.371 121.223 0.120 0.000 2.275 197 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 197 L C 2.272 179.151 176.870 0.015 0.000 1.119 197 L CA 0.338 55.216 54.840 0.063 0.000 0.790 197 L CB -0.178 41.886 42.059 0.009 0.000 0.919 197 L HN 0.027 nan 8.230 nan 0.000 0.443 198 L N -0.868 120.335 121.223 -0.034 0.000 2.270 198 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 198 L C 2.626 179.427 176.870 -0.115 0.000 1.104 198 L CA 0.485 55.273 54.840 -0.087 0.000 0.804 198 L CB -0.257 41.727 42.059 -0.125 0.000 0.937 198 L HN 0.200 nan 8.230 nan 0.000 0.450 199 R N -0.545 119.862 120.500 -0.155 0.000 2.173 199 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 199 R C 0.817 177.150 176.300 0.055 0.000 1.035 199 R CA 0.107 56.075 56.100 -0.221 0.000 1.004 199 R CB -0.811 29.078 30.300 -0.685 0.000 0.917 199 R HN 0.257 nan 8.270 nan 0.000 0.462 200 C N 4.289 123.729 119.300 0.234 0.000 2.519 200 C HA 0.053 4.513 4.460 -0.000 0.000 0.402 200 C C 0.978 176.049 174.990 0.135 0.000 1.475 200 C CA -0.419 58.766 59.018 0.278 0.000 1.504 200 C CB -0.879 26.971 27.740 0.184 0.000 2.454 200 C HN 0.198 nan 8.230 nan 0.000 0.615 201 R N 4.802 125.388 120.500 0.144 0.000 2.254 201 R HA 0.625 4.965 4.340 -0.000 0.000 0.318 201 R C -1.447 174.894 176.300 0.068 0.000 1.031 201 R CA -0.157 55.995 56.100 0.087 0.000 0.905 201 R CB 1.219 31.573 30.300 0.090 0.000 1.050 201 R HN 0.667 nan 8.270 nan 0.000 0.456 202 V N 6.560 126.503 119.914 0.048 0.000 2.610 202 V HA 0.199 4.319 4.120 -0.000 0.000 0.298 202 V C 0.124 176.248 176.094 0.049 0.000 1.067 202 V CA -0.875 61.449 62.300 0.041 0.000 0.894 202 V CB 1.873 33.706 31.823 0.018 0.000 1.015 202 V HN 0.755 nan 8.190 nan 0.000 0.432 203 L N 4.268 125.528 121.223 0.062 0.000 2.559 203 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 203 L C 0.508 177.442 176.870 0.107 0.000 1.232 203 L CA 0.932 55.820 54.840 0.080 0.000 0.885 203 L CB 0.826 42.931 42.059 0.076 0.000 1.131 203 L HN 0.763 nan 8.230 nan 0.000 0.498 204 T N 3.505 118.142 114.554 0.138 0.000 2.771 204 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 204 T C -0.223 174.605 174.700 0.213 0.000 0.954 204 T CA -0.402 61.830 62.100 0.221 0.000 1.045 204 T CB 0.768 69.776 68.868 0.234 0.000 0.917 204 T HN 0.712 nan 8.240 nan 0.000 0.484 205 S N 2.043 117.896 115.700 0.256 0.000 2.756 205 S HA 0.821 5.291 4.470 -0.000 0.000 0.303 205 S C 0.212 174.841 174.600 0.048 0.000 1.135 205 S CA -0.278 58.008 58.200 0.144 0.000 1.066 205 S CB 1.150 64.422 63.200 0.120 0.000 1.008 205 S HN 1.360 nan 8.310 nan 0.000 0.482 206 G N 2.299 111.066 108.800 -0.054 0.000 2.466 206 G HA2 0.009 3.969 3.960 -0.000 0.000 0.316 206 G HA3 0.009 3.969 3.960 -0.000 0.000 0.316 206 G C -1.174 173.490 174.900 -0.394 0.000 1.270 206 G CA -0.588 44.368 45.100 -0.240 0.000 0.982 206 G HN 0.985 nan 8.290 nan 0.000 0.506 207 I N 0.046 120.301 120.570 -0.525 0.000 2.474 207 I HA 0.648 4.818 4.170 -0.000 0.000 0.294 207 I C -0.688 175.065 176.117 -0.607 0.000 1.005 207 I CA -0.615 60.462 61.300 -0.372 0.000 1.113 207 I CB 1.697 39.654 38.000 -0.071 0.000 1.289 207 I HN 0.356 nan 8.210 nan 0.000 0.436 208 F N 3.498 123.512 119.950 0.107 0.000 2.518 208 F HA 0.384 4.911 4.527 -0.000 0.000 0.323 208 F C 0.091 175.880 175.800 -0.019 0.000 1.129 208 F CA -0.680 57.347 58.000 0.045 0.000 0.920 208 F CB 1.792 40.804 39.000 0.021 0.000 1.160 208 F HN 0.399 nan 8.300 nan 0.000 0.440 209 E N 2.205 122.446 120.200 0.069 0.000 2.113 209 E HA 0.381 4.731 4.350 -0.000 0.000 0.273 209 E C -1.206 175.299 176.600 -0.158 0.000 0.924 209 E CA -0.399 55.855 56.400 -0.243 0.000 0.764 209 E CB 1.312 30.799 29.700 -0.355 0.000 1.104 209 E HN 0.556 nan 8.360 nan 0.000 0.406 210 T N 4.962 119.425 114.554 -0.153 0.000 2.771 210 T HA 0.327 4.676 4.350 -0.000 0.000 0.281 210 T C -0.677 174.023 174.700 0.001 0.000 0.982 210 T CA -0.652 61.423 62.100 -0.043 0.000 0.978 210 T CB 0.887 69.761 68.868 0.011 0.000 0.930 210 T HN 0.315 nan 8.240 nan 0.000 0.447 211 K N 3.515 123.916 120.400 0.003 0.000 2.235 211 K HA 0.643 4.963 4.320 -0.000 0.000 0.266 211 K C -0.824 175.909 176.600 0.222 0.000 0.980 211 K CA -0.681 55.617 56.287 0.018 0.000 0.849 211 K CB 1.254 33.664 32.500 -0.151 0.000 1.098 211 K HN 0.589 nan 8.250 nan 0.000 0.445 212 F N -0.711 119.291 119.950 0.085 0.000 2.692 212 F HA 0.539 5.066 4.527 -0.000 0.000 0.320 212 F C -1.181 174.733 175.800 0.189 0.000 1.123 212 F CA -1.192 56.872 58.000 0.106 0.000 0.961 212 F CB 1.566 40.608 39.000 0.069 0.000 1.383 212 F HN 0.350 nan 8.300 nan 0.000 0.483 213 Q N 1.198 121.193 119.800 0.326 0.000 2.331 213 Q HA 0.728 5.068 4.340 -0.000 0.000 0.272 213 Q C -2.229 173.936 176.000 0.275 0.000 1.062 213 Q CA -0.918 55.013 55.803 0.213 0.000 0.806 213 Q CB 2.851 31.667 28.738 0.129 0.000 1.312 213 Q HN 0.761 nan 8.270 nan 0.000 0.431 214 V N 4.090 124.158 119.914 0.257 0.000 2.419 214 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 214 V C -0.967 175.220 176.094 0.155 0.000 1.017 214 V CA -0.638 61.775 62.300 0.187 0.000 0.844 214 V CB 1.625 33.507 31.823 0.098 0.000 1.011 214 V HN 0.993 nan 8.190 nan 0.000 0.429 215 D N 3.700 124.168 120.400 0.114 0.000 2.699 215 D HA -0.184 4.456 4.640 -0.000 0.000 0.239 215 D C 0.705 177.033 176.300 0.048 0.000 1.136 215 D CA 1.129 55.175 54.000 0.077 0.000 0.668 215 D CB -0.747 40.096 40.800 0.072 0.000 1.060 215 D HN 0.962 nan 8.370 nan 0.000 0.429 216 K N -2.611 117.816 120.400 0.044 0.000 3.071 216 K HA -0.212 4.108 4.320 -0.000 0.000 0.265 216 K C -0.528 176.046 176.600 -0.042 0.000 1.060 216 K CA 0.779 57.070 56.287 0.007 0.000 0.767 216 K CB -1.154 31.347 32.500 0.001 0.000 1.241 216 K HN 0.254 nan 8.250 nan 0.000 0.486 217 V N 1.091 120.977 119.914 -0.047 0.000 2.487 217 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 217 V C 0.082 176.005 176.094 -0.285 0.000 1.028 217 V CA -0.900 61.274 62.300 -0.209 0.000 0.860 217 V CB 1.901 33.604 31.823 -0.200 0.000 0.991 217 V HN 0.256 nan 8.190 nan 0.000 0.427 218 N N 3.687 122.114 118.700 -0.455 0.000 2.524 218 N HA 0.686 5.426 4.740 -0.000 0.000 0.283 218 N C -1.389 173.692 175.510 -0.716 0.000 1.142 218 N CA -0.227 52.588 53.050 -0.391 0.000 0.984 218 N CB 1.034 39.383 38.487 -0.230 0.000 1.155 218 N HN 0.506 nan 8.380 nan 0.000 0.467 219 F N 0.254 119.968 119.950 -0.394 0.000 2.557 219 F HA 0.288 4.815 4.527 0.001 0.000 0.316 219 F C -0.239 175.455 175.800 -0.177 0.000 1.141 219 F CA -0.682 57.056 58.000 -0.436 0.000 0.922 219 F CB 1.441 39.816 39.000 -1.041 0.000 1.194 219 F HN 0.364 nan 8.300 nan 0.000 0.443 220 H N 4.223 123.281 119.070 -0.020 0.000 2.551 220 H HA 0.459 5.015 4.556 -0.000 0.000 0.321 220 H C -0.786 174.503 175.328 -0.065 0.000 1.028 220 H CA -0.761 55.234 56.048 -0.087 0.000 1.215 220 H CB 2.024 31.761 29.762 -0.043 0.000 1.414 220 H HN 0.523 nan 8.280 nan 0.000 0.480 221 M N 4.348 123.932 119.600 -0.025 0.000 2.227 221 M HA 0.322 4.802 4.480 -0.000 0.000 0.335 221 M C -1.608 174.568 176.300 -0.207 0.000 1.053 221 M CA -0.818 54.509 55.300 0.045 0.000 0.973 221 M CB 0.739 33.464 32.600 0.208 0.000 1.623 221 M HN 0.386 nan 8.290 nan 0.000 0.434 222 F N 2.603 122.627 119.950 0.124 0.000 2.415 222 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 222 F C 0.011 175.844 175.800 0.055 0.000 1.119 222 F CA -0.673 57.378 58.000 0.086 0.000 1.069 222 F CB 0.903 39.939 39.000 0.059 0.000 1.124 222 F HN 0.446 nan 8.300 nan 0.000 0.472 223 D N 3.066 123.598 120.400 0.219 0.000 2.217 223 D HA 0.559 5.199 4.640 -0.000 0.000 0.243 223 D C -1.142 175.259 176.300 0.169 0.000 1.054 223 D CA -0.315 53.789 54.000 0.173 0.000 0.838 223 D CB 1.608 42.530 40.800 0.203 0.000 1.162 223 D HN 0.341 nan 8.370 nan 0.000 0.472 224 V N 0.691 120.665 119.914 0.101 0.000 3.001 224 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 224 V C 0.603 176.829 176.094 0.220 0.000 1.099 224 V CA -1.002 61.377 62.300 0.132 0.000 0.989 224 V CB 1.442 33.288 31.823 0.039 0.000 1.040 224 V HN 0.543 nan 8.190 nan 0.000 0.434 225 G N 0.835 109.801 108.800 0.277 0.000 2.406 225 G HA2 0.460 4.420 3.960 -0.000 0.000 0.251 225 G HA3 0.460 4.420 3.960 -0.000 0.000 0.251 225 G C 0.821 175.956 174.900 0.390 0.000 1.271 225 G CA 0.088 45.346 45.100 0.263 0.000 0.859 225 G HN 1.543 nan 8.290 nan 0.000 0.540 226 G N 0.842 109.824 108.800 0.303 0.000 2.838 226 G HA2 0.069 4.029 3.960 -0.000 0.000 0.210 226 G HA3 0.069 4.029 3.960 -0.000 0.000 0.210 226 G C 0.776 175.808 174.900 0.220 0.000 1.153 226 G CA -0.158 45.164 45.100 0.370 0.000 0.778 226 G HN 0.614 nan 8.290 nan 0.000 0.539 227 Q N -0.010 119.873 119.800 0.138 0.000 2.392 227 Q HA 0.238 4.578 4.340 -0.000 0.000 0.262 227 Q C 1.268 177.273 176.000 0.009 0.000 1.003 227 Q CA -0.382 55.465 55.803 0.073 0.000 0.888 227 Q CB 1.022 29.798 28.738 0.064 0.000 1.260 227 Q HN 0.202 nan 8.270 nan 0.000 0.435 228 R N 1.240 121.734 120.500 -0.010 0.000 2.159 228 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 228 R C 1.126 177.372 176.300 -0.091 0.000 1.144 228 R CA 2.009 58.074 56.100 -0.059 0.000 0.961 228 R CB -0.142 30.142 30.300 -0.026 0.000 0.877 228 R HN 0.677 nan 8.270 nan 0.000 0.444 229 D N -0.030 120.340 120.400 -0.050 0.000 2.312 229 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 229 D C 1.559 177.818 176.300 -0.069 0.000 0.964 229 D CA 0.804 54.773 54.000 -0.052 0.000 0.877 229 D CB 0.007 40.794 40.800 -0.021 0.000 0.924 229 D HN 0.306 nan 8.370 nan 0.000 0.515 230 E N 0.626 120.789 120.200 -0.062 0.000 2.299 230 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 230 E C 1.973 178.470 176.600 -0.171 0.000 0.998 230 E CA 0.044 56.423 56.400 -0.036 0.000 0.851 230 E CB -0.022 29.721 29.700 0.071 0.000 0.795 230 E HN 0.341 nan 8.360 nan 0.000 0.492 231 R N 1.218 121.465 120.500 -0.422 0.000 2.200 231 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 231 R C 2.227 178.095 176.300 -0.720 0.000 1.127 231 R CA 1.136 56.586 56.100 -1.083 0.000 0.989 231 R CB -0.431 29.216 30.300 -1.088 0.000 0.869 231 R HN 0.167 nan 8.270 nan 0.000 0.459 232 R N 0.889 121.186 120.500 -0.337 0.000 2.357 232 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 232 R C 0.978 177.194 176.300 -0.141 0.000 1.047 232 R CA 1.072 57.053 56.100 -0.199 0.000 1.034 232 R CB -0.012 30.212 30.300 -0.126 0.000 0.875 232 R HN 0.139 nan 8.270 nan 0.000 0.473 233 K N -0.476 119.867 120.400 -0.095 0.000 2.348 233 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 233 K C 1.073 177.710 176.600 0.062 0.000 1.052 233 K CA 0.041 56.324 56.287 -0.007 0.000 1.004 233 K CB 0.122 32.644 32.500 0.037 0.000 0.873 233 K HN 0.088 nan 8.250 nan 0.000 0.523 234 W N 1.543 122.718 121.300 -0.209 0.000 2.304 234 W HA -0.207 4.453 4.660 -0.000 0.000 0.315 234 W C 1.918 178.003 176.519 -0.723 0.000 1.233 234 W CA 0.262 57.418 57.345 -0.315 0.000 1.261 234 W CB -1.184 28.157 29.460 -0.199 0.000 1.150 234 W HN 0.054 nan 8.180 nan 0.000 0.494 235 I N 1.114 121.305 120.570 -0.632 0.000 2.229 235 I HA -0.347 3.823 4.170 -0.000 0.000 0.250 235 I C 2.111 177.921 176.117 -0.512 0.000 1.096 235 I CA 1.887 62.668 61.300 -0.865 0.000 1.358 235 I CB -0.652 37.054 38.000 -0.490 0.000 1.047 235 I HN 0.126 nan 8.210 nan 0.000 0.422 236 Q N -1.249 118.363 119.800 -0.313 0.000 2.541 236 Q HA -0.105 4.235 4.340 -0.000 0.000 0.215 236 Q C 1.685 177.560 176.000 -0.209 0.000 0.977 236 Q CA 0.962 56.636 55.803 -0.215 0.000 0.934 236 Q CB -0.152 28.498 28.738 -0.147 0.000 0.988 236 Q HN 0.560 nan 8.270 nan 0.000 0.521 237 C N -1.411 117.756 119.300 -0.221 0.000 3.491 237 C HA 0.229 4.689 4.460 -0.000 0.000 0.298 237 C C 1.739 176.750 174.990 0.034 0.000 1.424 237 C CA -0.618 58.275 59.018 -0.208 0.000 1.772 237 C CB -0.470 27.113 27.740 -0.261 0.000 2.447 237 C HN 0.553 nan 8.230 nan 0.000 0.670 238 F N 1.310 121.188 119.950 -0.119 0.000 2.075 238 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 238 F C 1.633 177.382 175.800 -0.085 0.000 1.113 238 F CA 0.601 58.559 58.000 -0.071 0.000 1.218 238 F CB -0.292 38.689 39.000 -0.032 0.000 0.984 238 F HN 0.276 nan 8.300 nan 0.000 0.472 239 N N 1.434 120.177 118.700 0.072 0.000 2.411 239 N HA -0.114 4.626 4.740 -0.000 0.000 0.261 239 N C -0.886 174.614 175.510 -0.015 0.000 1.248 239 N CA 0.341 53.391 53.050 0.001 0.000 0.885 239 N CB 0.204 38.662 38.487 -0.047 0.000 1.062 239 N HN 0.169 nan 8.380 nan 0.000 0.471 240 D N 0.923 121.318 120.400 -0.008 0.000 2.812 240 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 240 D C -1.066 175.230 176.300 -0.007 0.000 1.162 240 D CA 0.403 54.397 54.000 -0.010 0.000 0.740 240 D CB -0.328 40.464 40.800 -0.012 0.000 1.000 240 D HN 0.147 nan 8.370 nan 0.000 0.416 241 V N 0.719 120.633 119.914 0.001 0.000 2.513 241 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 241 V C 1.383 177.490 176.094 0.023 0.000 1.035 241 V CA 0.136 62.447 62.300 0.018 0.000 0.889 241 V CB 1.938 33.774 31.823 0.022 0.000 0.988 241 V HN 0.391 nan 8.190 nan 0.000 0.440 242 T N 5.147 119.726 114.554 0.042 0.000 2.770 242 T HA 0.332 4.682 4.350 -0.000 0.000 0.263 242 T C 0.423 175.130 174.700 0.012 0.000 1.039 242 T CA 1.257 63.359 62.100 0.004 0.000 1.142 242 T CB 0.065 68.918 68.868 -0.025 0.000 0.868 242 T HN 1.151 nan 8.240 nan 0.000 0.435 243 A N -0.250 122.602 122.820 0.054 0.000 2.608 243 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 243 A C -1.778 175.859 177.584 0.088 0.000 1.066 243 A CA -0.804 51.275 52.037 0.070 0.000 0.676 243 A CB 0.931 19.968 19.000 0.062 0.000 1.277 243 A HN 0.256 nan 8.150 nan 0.000 0.413 244 I N 0.919 121.544 120.570 0.093 0.000 2.493 244 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 244 I C -0.794 175.365 176.117 0.069 0.000 0.998 244 I CA -0.543 60.808 61.300 0.085 0.000 1.137 244 I CB 1.806 39.863 38.000 0.096 0.000 1.310 244 I HN 0.494 nan 8.210 nan 0.000 0.445 245 I N 6.160 126.726 120.570 -0.007 0.000 2.359 245 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 245 I C -0.821 175.233 176.117 -0.106 0.000 1.018 245 I CA -0.386 60.804 61.300 -0.183 0.000 1.173 245 I CB 0.890 38.661 38.000 -0.383 0.000 1.326 245 I HN 0.377 nan 8.210 nan 0.000 0.462 246 F N 7.557 127.425 119.950 -0.137 0.000 2.405 246 F HA 0.507 5.033 4.527 -0.001 0.000 0.355 246 F C -0.227 175.512 175.800 -0.103 0.000 1.121 246 F CA -0.398 57.582 58.000 -0.033 0.000 1.112 246 F CB 0.934 40.039 39.000 0.175 0.000 1.126 246 F HN 0.034 nan 8.300 nan 0.000 0.481 247 V N 6.603 126.238 119.914 -0.465 0.000 2.483 247 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 247 V C -0.570 175.328 176.094 -0.326 0.000 1.035 247 V CA -0.753 61.394 62.300 -0.255 0.000 0.896 247 V CB 1.521 33.255 31.823 -0.148 0.000 0.986 247 V HN 0.555 nan 8.190 nan 0.000 0.447 248 V N 2.477 122.299 119.914 -0.152 0.000 2.841 248 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 248 V C 0.195 176.267 176.094 -0.036 0.000 1.090 248 V CA -0.746 61.495 62.300 -0.097 0.000 0.930 248 V CB 2.119 33.841 31.823 -0.168 0.000 1.014 248 V HN 0.967 nan 8.190 nan 0.000 0.425 249 A N 2.226 125.052 122.820 0.011 0.000 2.922 249 A HA 0.411 4.731 4.320 -0.000 0.000 0.298 249 A C 1.349 178.956 177.584 0.040 0.000 1.588 249 A CA -0.033 52.016 52.037 0.019 0.000 1.288 249 A CB -0.258 18.755 19.000 0.021 0.000 1.130 249 A HN 0.885 nan 8.150 nan 0.000 0.557 250 S N 1.064 116.781 115.700 0.028 0.000 2.407 250 S HA -0.204 4.266 4.470 -0.000 0.000 0.235 250 S C 2.148 176.806 174.600 0.096 0.000 1.036 250 S CA 2.015 60.243 58.200 0.047 0.000 1.013 250 S CB -0.177 63.044 63.200 0.035 0.000 0.820 250 S HN 1.070 nan 8.310 nan 0.000 0.476 251 S N 0.391 116.137 115.700 0.076 0.000 2.562 251 S HA 0.171 4.641 4.470 -0.000 0.000 0.221 251 S C 1.080 175.669 174.600 -0.018 0.000 0.975 251 S CA -0.023 58.229 58.200 0.086 0.000 0.918 251 S CB -0.054 63.160 63.200 0.025 0.000 0.772 251 S HN 0.225 nan 8.310 nan 0.000 0.531 252 S N 2.040 117.736 115.700 -0.008 0.000 2.677 252 S HA 0.214 4.684 4.470 -0.000 0.000 0.246 252 S C 0.771 175.324 174.600 -0.078 0.000 1.005 252 S CA -0.561 57.587 58.200 -0.087 0.000 1.062 252 S CB -0.729 62.454 63.200 -0.027 0.000 0.778 252 S HN 0.827 nan 8.310 nan 0.000 0.461 253 Y N 1.372 121.617 120.300 -0.091 0.000 2.439 253 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 253 Y C 1.261 176.959 175.900 -0.336 0.000 1.130 253 Y CA 0.974 59.034 58.100 -0.067 0.000 1.254 253 Y CB -0.605 37.809 38.460 -0.077 0.000 1.000 253 Y HN 0.319 nan 8.280 nan 0.000 0.554 254 N N 0.355 118.471 118.700 -0.973 0.000 2.273 254 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 254 N C -0.696 174.527 175.510 -0.478 0.000 1.134 254 N CA -0.035 52.335 53.050 -1.134 0.000 0.856 254 N CB -0.135 37.692 38.487 -1.100 0.000 1.068 254 N HN 0.412 nan 8.380 nan 0.000 0.510 255 M N 0.114 119.543 119.600 -0.284 0.000 2.716 255 M HA 0.503 4.983 4.480 -0.000 0.000 0.307 255 M C -0.507 175.776 176.300 -0.030 0.000 1.223 255 M CA -1.223 53.998 55.300 -0.132 0.000 0.871 255 M CB 2.958 35.476 32.600 -0.137 0.000 1.739 255 M HN -0.049 nan 8.290 nan 0.000 0.475 256 V N -0.314 119.600 119.914 0.001 0.000 2.881 256 V HA 0.691 4.811 4.120 -0.000 0.000 0.316 256 V C -0.092 176.023 176.094 0.034 0.000 1.070 256 V CA -1.150 61.171 62.300 0.035 0.000 0.976 256 V CB 1.267 33.118 31.823 0.046 0.000 1.038 256 V HN 0.893 nan 8.190 nan 0.000 0.446 257 I N 0.091 120.691 120.570 0.049 0.000 3.138 257 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 257 I C 1.406 177.551 176.117 0.047 0.000 1.148 257 I CA -0.415 60.916 61.300 0.052 0.000 1.315 257 I CB 0.477 38.515 38.000 0.063 0.000 1.426 257 I HN 0.613 nan 8.210 nan 0.000 0.615 258 R N 1.088 121.617 120.500 0.048 0.000 2.093 258 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 258 R C 1.886 178.212 176.300 0.043 0.000 1.101 258 R CA 1.329 57.457 56.100 0.047 0.000 0.979 258 R CB -0.240 30.090 30.300 0.049 0.000 0.877 258 R HN 0.724 nan 8.270 nan 0.000 0.441 259 E N 0.639 120.864 120.200 0.042 0.000 2.171 259 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 259 E C 0.913 177.532 176.600 0.032 0.000 0.997 259 E CA 1.851 58.272 56.400 0.035 0.000 0.810 259 E CB -0.007 29.712 29.700 0.032 0.000 0.738 259 E HN 0.551 nan 8.360 nan 0.000 0.467 260 D N -3.318 117.103 120.400 0.035 0.000 2.449 260 D HA 0.048 4.688 4.640 -0.000 0.000 0.255 260 D C 0.211 176.532 176.300 0.035 0.000 1.121 260 D CA -0.126 53.894 54.000 0.032 0.000 0.830 260 D CB -0.003 40.815 40.800 0.030 0.000 1.280 260 D HN -0.079 nan 8.370 nan 0.000 0.522 261 N N 0.111 118.835 118.700 0.041 0.000 2.782 261 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 261 N C 0.272 175.808 175.510 0.044 0.000 1.101 261 N CA 1.269 54.345 53.050 0.044 0.000 0.764 261 N CB -0.914 37.600 38.487 0.045 0.000 1.122 261 N HN 0.612 nan 8.380 nan 0.000 0.561 262 Q N -2.213 117.612 119.800 0.042 0.000 2.427 262 Q HA 0.152 4.491 4.340 -0.000 0.000 0.249 262 Q C -0.315 175.712 176.000 0.046 0.000 0.783 262 Q CA 0.224 56.052 55.803 0.042 0.000 0.978 262 Q CB 0.447 29.205 28.738 0.033 0.000 1.273 262 Q HN 0.176 nan 8.270 nan 0.000 0.524 263 T N 2.709 117.292 114.554 0.048 0.000 2.834 263 T HA 0.034 4.384 4.350 -0.000 0.000 0.298 263 T C 0.014 174.756 174.700 0.070 0.000 0.966 263 T CA -0.167 61.967 62.100 0.056 0.000 1.141 263 T CB 0.295 69.199 68.868 0.059 0.000 0.905 263 T HN 0.139 nan 8.240 nan 0.000 0.535 264 N N 3.009 121.755 118.700 0.077 0.000 2.412 264 N HA -0.029 4.711 4.740 -0.000 0.000 0.258 264 N C 1.416 177.005 175.510 0.132 0.000 1.236 264 N CA -0.021 53.092 53.050 0.105 0.000 0.882 264 N CB 0.530 39.081 38.487 0.106 0.000 1.066 264 N HN 0.516 nan 8.380 nan 0.000 0.465 265 R N 2.291 122.860 120.500 0.116 0.000 2.080 265 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 265 R C 1.798 178.205 176.300 0.178 0.000 1.137 265 R CA 1.147 57.320 56.100 0.121 0.000 0.943 265 R CB -0.501 29.840 30.300 0.070 0.000 0.846 265 R HN 0.541 nan 8.270 nan 0.000 0.431 266 L N 1.450 122.810 121.223 0.229 0.000 2.046 266 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 266 L C 2.415 179.454 176.870 0.281 0.000 1.077 266 L CA 1.808 56.801 54.840 0.255 0.000 0.747 266 L CB -0.620 41.568 42.059 0.215 0.000 0.896 266 L HN 0.069 nan 8.230 nan 0.000 0.432 267 Q N -0.159 119.854 119.800 0.356 0.000 2.135 267 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 267 Q C 2.164 178.275 176.000 0.185 0.000 0.981 267 Q CA 2.043 58.002 55.803 0.261 0.000 0.856 267 Q CB -0.220 28.627 28.738 0.182 0.000 0.902 267 Q HN 0.632 nan 8.270 nan 0.000 0.425 268 E N -0.642 119.669 120.200 0.185 0.000 2.077 268 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 268 E C 1.679 178.431 176.600 0.254 0.000 0.989 268 E CA 1.437 57.947 56.400 0.182 0.000 0.800 268 E CB -0.461 29.334 29.700 0.158 0.000 0.746 268 E HN 0.408 nan 8.360 nan 0.000 0.452 269 A N 0.541 123.543 122.820 0.303 0.000 1.877 269 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 269 A C 2.290 180.175 177.584 0.501 0.000 1.186 269 A CA 1.417 53.740 52.037 0.477 0.000 0.620 269 A CB -0.812 18.496 19.000 0.513 0.000 0.822 269 A HN 0.346 nan 8.150 nan 0.000 0.443 270 L N -0.152 121.196 121.223 0.208 0.000 2.012 270 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 270 L C 2.358 179.292 176.870 0.108 0.000 1.073 270 L CA 1.447 56.242 54.840 -0.074 0.000 0.748 270 L CB -0.633 41.286 42.059 -0.234 0.000 0.891 270 L HN 0.391 nan 8.230 nan 0.000 0.431 271 N N -0.190 118.598 118.700 0.146 0.000 2.188 271 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 271 N C 1.747 177.376 175.510 0.197 0.000 1.018 271 N CA 1.032 54.167 53.050 0.142 0.000 0.858 271 N CB -0.347 38.212 38.487 0.121 0.000 0.989 271 N HN 0.145 nan 8.380 nan 0.000 0.426 272 L N 0.122 121.526 121.223 0.301 0.000 2.093 272 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 272 L C 1.981 179.070 176.870 0.366 0.000 1.085 272 L CA 1.231 56.312 54.840 0.401 0.000 0.755 272 L CB -0.784 41.620 42.059 0.574 0.000 0.904 272 L HN 0.032 nan 8.230 nan 0.000 0.435 273 F N 0.416 120.418 119.950 0.087 0.000 2.113 273 F HA -0.195 4.333 4.527 0.002 0.000 0.297 273 F C 2.547 178.305 175.800 -0.070 0.000 1.103 273 F CA 2.024 59.813 58.000 -0.351 0.000 1.248 273 F CB -0.279 38.545 39.000 -0.293 0.000 0.999 273 F HN 0.057 nan 8.300 nan 0.000 0.475 274 K N -0.283 120.159 120.400 0.070 0.000 2.152 274 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 274 K C 2.133 178.740 176.600 0.013 0.000 1.048 274 K CA 1.619 57.925 56.287 0.032 0.000 0.933 274 K CB -0.230 32.319 32.500 0.082 0.000 0.721 274 K HN 0.250 nan 8.250 nan 0.000 0.447 275 S N 0.658 116.388 115.700 0.050 0.000 2.406 275 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 275 S C 1.741 176.375 174.600 0.057 0.000 1.020 275 S CA 0.646 58.889 58.200 0.071 0.000 0.965 275 S CB -0.028 63.253 63.200 0.134 0.000 0.798 275 S HN 0.235 nan 8.310 nan 0.000 0.488 276 I N 0.432 121.013 120.570 0.019 0.000 2.235 276 I HA -0.095 4.074 4.170 -0.000 0.000 0.241 276 I C 2.145 178.183 176.117 -0.132 0.000 1.085 276 I CA 0.926 62.218 61.300 -0.013 0.000 1.378 276 I CB -1.304 36.695 38.000 -0.001 0.000 1.076 276 I HN 0.532 nan 8.210 nan 0.000 0.415 277 W N 2.622 123.613 121.300 -0.515 0.000 2.321 277 W HA -0.238 4.423 4.660 0.002 0.000 0.306 277 W C 1.402 177.824 176.519 -0.162 0.000 1.217 277 W CA 1.317 58.390 57.345 -0.454 0.000 1.257 277 W CB -0.124 28.913 29.460 -0.705 0.000 1.145 277 W HN 0.223 nan 8.180 nan 0.000 0.509 278 N N 0.938 119.556 118.700 -0.137 0.000 2.314 278 N HA -0.057 4.683 4.740 -0.000 0.000 0.200 278 N C 0.050 175.452 175.510 -0.180 0.000 1.135 278 N CA 0.138 53.082 53.050 -0.178 0.000 0.835 278 N CB -0.538 37.914 38.487 -0.059 0.000 0.989 278 N HN 0.125 nan 8.380 nan 0.000 0.478 279 N N 1.918 120.518 118.700 -0.167 0.000 2.454 279 N HA -0.046 4.694 4.740 -0.000 0.000 0.254 279 N C 1.348 176.713 175.510 -0.241 0.000 1.228 279 N CA 0.044 53.008 53.050 -0.145 0.000 0.900 279 N CB 0.992 39.437 38.487 -0.070 0.000 1.089 279 N HN 0.289 nan 8.380 nan 0.000 0.449 280 R N 2.528 122.821 120.500 -0.345 0.000 2.189 280 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 280 R C 0.684 176.737 176.300 -0.411 0.000 1.092 280 R CA 0.959 56.776 56.100 -0.473 0.000 0.989 280 R CB 0.010 29.885 30.300 -0.709 0.000 0.876 280 R HN 0.611 nan 8.270 nan 0.000 0.457 281 W N 0.725 121.971 121.300 -0.090 0.000 3.239 281 W HA 0.342 5.002 4.660 -0.001 0.000 0.348 281 W C 0.253 176.646 176.519 -0.209 0.000 1.183 281 W CA -0.336 56.958 57.345 -0.087 0.000 1.819 281 W CB 0.341 29.840 29.460 0.066 0.000 1.091 281 W HN 0.039 nan 8.180 nan 0.000 0.629 282 L N -0.105 121.037 121.223 -0.135 0.000 3.347 282 L HA 0.274 4.614 4.340 -0.000 0.000 0.306 282 L C 1.790 178.459 176.870 -0.336 0.000 1.301 282 L CA -0.184 54.511 54.840 -0.242 0.000 0.985 282 L CB 0.122 41.976 42.059 -0.342 0.000 1.400 282 L HN -0.243 nan 8.230 nan 0.000 0.601 283 R N 0.278 120.543 120.500 -0.391 0.000 2.152 283 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 283 R C 1.479 177.260 176.300 -0.865 0.000 1.117 283 R CA 1.803 57.513 56.100 -0.650 0.000 0.981 283 R CB -0.110 29.922 30.300 -0.447 0.000 0.870 283 R HN 0.391 nan 8.270 nan 0.000 0.451 284 T N -2.115 112.160 114.554 -0.465 0.000 3.174 284 T HA 0.304 4.654 4.350 -0.000 0.000 0.269 284 T C 0.306 174.928 174.700 -0.130 0.000 1.017 284 T CA -0.378 61.535 62.100 -0.311 0.000 0.899 284 T CB 0.229 68.990 68.868 -0.180 0.000 1.077 284 T HN -0.158 nan 8.240 nan 0.000 0.552 285 I N 2.446 122.964 120.570 -0.086 0.000 2.321 285 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 285 I C 0.346 176.558 176.117 0.159 0.000 0.998 285 I CA -0.773 60.544 61.300 0.027 0.000 1.227 285 I CB 0.996 38.977 38.000 -0.033 0.000 1.368 285 I HN 0.131 nan 8.210 nan 0.000 0.466 286 S N 4.948 120.759 115.700 0.185 0.000 2.585 286 S HA 0.455 4.925 4.470 -0.000 0.000 0.273 286 S C 0.066 174.835 174.600 0.280 0.000 1.339 286 S CA -0.458 57.915 58.200 0.289 0.000 1.028 286 S CB 1.516 64.958 63.200 0.404 0.000 0.906 286 S HN 0.366 nan 8.310 nan 0.000 0.528 287 V N 3.678 123.814 119.914 0.370 0.000 2.407 287 V HA 0.384 4.503 4.120 -0.000 0.000 0.291 287 V C -0.353 175.949 176.094 0.346 0.000 1.018 287 V CA -0.484 62.013 62.300 0.329 0.000 0.842 287 V CB 1.250 33.297 31.823 0.372 0.000 0.996 287 V HN 0.723 nan 8.190 nan 0.000 0.426 288 I N 5.796 126.520 120.570 0.256 0.000 2.312 288 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 288 I C -0.407 175.798 176.117 0.147 0.000 1.031 288 I CA -0.416 61.036 61.300 0.253 0.000 1.293 288 I CB 1.322 39.417 38.000 0.158 0.000 1.403 288 I HN 0.397 nan 8.210 nan 0.000 0.484 289 L N 8.433 129.780 121.223 0.206 0.000 2.257 289 L HA 0.426 4.766 4.340 -0.000 0.000 0.290 289 L C -1.033 175.988 176.870 0.252 0.000 1.044 289 L CA 0.314 55.214 54.840 0.100 0.000 0.810 289 L CB 0.156 42.138 42.059 -0.129 0.000 1.193 289 L HN 0.318 nan 8.230 nan 0.000 0.425 290 F N 6.556 126.482 119.950 -0.040 0.000 2.334 290 F HA 0.297 4.825 4.527 0.002 0.000 0.367 290 F C 0.100 175.801 175.800 -0.166 0.000 1.115 290 F CA -0.996 56.961 58.000 -0.072 0.000 1.116 290 F CB 0.931 39.903 39.000 -0.046 0.000 1.230 290 F HN 0.295 nan 8.300 nan 0.000 0.484 291 L N 4.767 125.960 121.223 -0.050 0.000 2.387 291 L HA 0.134 4.474 4.340 -0.000 0.000 0.267 291 L C 0.581 177.435 176.870 -0.027 0.000 1.197 291 L CA 0.019 54.778 54.840 -0.136 0.000 1.070 291 L CB -0.482 41.438 42.059 -0.231 0.000 1.349 291 L HN 0.618 nan 8.230 nan 0.000 0.422 292 N N 2.675 121.370 118.700 -0.008 0.000 2.381 292 N HA 0.078 4.818 4.740 -0.000 0.000 0.254 292 N C -0.015 175.497 175.510 0.003 0.000 1.264 292 N CA -0.411 52.640 53.050 0.001 0.000 0.942 292 N CB 0.449 38.946 38.487 0.016 0.000 1.190 292 N HN 0.429 nan 8.380 nan 0.000 0.495 293 K N 0.321 120.718 120.400 -0.005 0.000 3.167 293 K HA -0.173 4.147 4.320 -0.000 0.000 0.272 293 K C 0.496 177.102 176.600 0.011 0.000 1.137 293 K CA 0.090 56.375 56.287 -0.003 0.000 0.800 293 K CB -0.870 31.630 32.500 -0.002 0.000 1.253 293 K HN 0.604 nan 8.250 nan 0.000 0.497 294 Q N 0.822 120.630 119.800 0.014 0.000 2.181 294 Q HA -0.178 4.161 4.340 -0.000 0.000 0.205 294 Q C 1.735 177.738 176.000 0.005 0.000 0.980 294 Q CA 2.259 58.073 55.803 0.019 0.000 0.862 294 Q CB -0.084 28.668 28.738 0.023 0.000 0.905 294 Q HN 0.681 nan 8.270 nan 0.000 0.429 295 D N -0.011 120.388 120.400 -0.001 0.000 2.144 295 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 295 D C 1.951 178.258 176.300 0.012 0.000 0.978 295 D CA 0.830 54.831 54.000 0.001 0.000 0.833 295 D CB -0.640 40.156 40.800 -0.007 0.000 0.961 295 D HN 0.267 nan 8.370 nan 0.000 0.470 296 L N -0.520 120.710 121.223 0.012 0.000 2.240 296 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 296 L C 2.533 179.423 176.870 0.034 0.000 1.106 296 L CA 0.164 55.014 54.840 0.017 0.000 0.793 296 L CB -0.371 41.689 42.059 0.002 0.000 0.927 296 L HN 0.045 nan 8.230 nan 0.000 0.446 297 L N 0.755 122.005 121.223 0.045 0.000 1.994 297 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 297 L C 2.698 179.607 176.870 0.065 0.000 1.071 297 L CA 2.137 57.024 54.840 0.078 0.000 0.745 297 L CB -0.789 41.306 42.059 0.060 0.000 0.892 297 L HN 0.132 nan 8.230 nan 0.000 0.431 298 A N -0.793 122.048 122.820 0.035 0.000 1.883 298 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 298 A C 2.327 179.934 177.584 0.040 0.000 1.186 298 A CA 1.946 54.000 52.037 0.029 0.000 0.624 298 A CB -0.880 18.127 19.000 0.012 0.000 0.822 298 A HN 0.645 nan 8.150 nan 0.000 0.444 299 E N -0.186 120.038 120.200 0.039 0.000 2.058 299 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 299 E C 2.051 178.680 176.600 0.049 0.000 0.997 299 E CA 1.669 58.094 56.400 0.041 0.000 0.801 299 E CB -0.125 29.599 29.700 0.040 0.000 0.746 299 E HN 0.617 nan 8.360 nan 0.000 0.450 300 K N -0.099 120.337 120.400 0.059 0.000 2.026 300 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 300 K C 2.201 178.869 176.600 0.114 0.000 1.048 300 K CA 1.388 57.723 56.287 0.080 0.000 0.929 300 K CB -0.095 32.465 32.500 0.101 0.000 0.713 300 K HN 0.055 nan 8.250 nan 0.000 0.439 301 V N 1.924 121.903 119.914 0.107 0.000 2.287 301 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 301 V C 2.237 178.371 176.094 0.067 0.000 1.053 301 V CA 1.687 64.032 62.300 0.075 0.000 1.027 301 V CB -0.383 31.464 31.823 0.040 0.000 0.646 301 V HN 0.285 nan 8.190 nan 0.000 0.447 302 L N -0.031 121.226 121.223 0.056 0.000 2.141 302 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 302 L C 2.611 179.510 176.870 0.048 0.000 1.094 302 L CA 1.284 56.153 54.840 0.048 0.000 0.763 302 L CB -0.695 41.387 42.059 0.040 0.000 0.908 302 L HN 0.354 nan 8.230 nan 0.000 0.437 303 A N -0.150 122.700 122.820 0.051 0.000 2.070 303 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 303 A C 1.996 179.610 177.584 0.051 0.000 1.159 303 A CA 1.099 53.164 52.037 0.046 0.000 0.656 303 A CB -0.848 18.177 19.000 0.041 0.000 0.800 303 A HN 0.533 nan 8.150 nan 0.000 0.453 304 G N -0.987 107.851 108.800 0.064 0.000 2.180 304 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 304 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 304 G C 0.945 175.888 174.900 0.072 0.000 0.989 304 G CA 1.249 46.390 45.100 0.069 0.000 0.692 304 G HN 0.588 nan 8.290 nan 0.000 0.526 305 K N -0.616 119.826 120.400 0.070 0.000 2.284 305 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 305 K C 1.153 177.810 176.600 0.096 0.000 1.048 305 K CA 0.821 57.148 56.287 0.066 0.000 0.987 305 K CB 0.362 32.888 32.500 0.042 0.000 0.800 305 K HN 0.198 nan 8.250 nan 0.000 0.486 306 S N 1.665 117.442 115.700 0.128 0.000 2.406 306 S HA 0.193 4.663 4.470 -0.000 0.000 0.224 306 S C -0.915 173.881 174.600 0.326 0.000 1.426 306 S CA -0.656 57.670 58.200 0.210 0.000 1.179 306 S CB 0.179 63.448 63.200 0.115 0.000 1.042 306 S HN -0.019 nan 8.310 nan 0.000 0.479 307 K N 3.623 124.190 120.400 0.278 0.000 2.451 307 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 307 K C 1.339 178.115 176.600 0.293 0.000 1.020 307 K CA 0.033 56.457 56.287 0.228 0.000 1.008 307 K CB 0.390 32.987 32.500 0.162 0.000 0.917 307 K HN 0.615 nan 8.250 nan 0.000 0.478 308 I N 2.196 122.755 120.570 -0.018 0.000 2.315 308 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 308 I C 2.199 178.346 176.117 0.051 0.000 1.117 308 I CA 1.169 62.300 61.300 -0.282 0.000 1.404 308 I CB -0.119 37.228 38.000 -1.087 0.000 1.071 308 I HN 0.638 nan 8.210 nan 0.000 0.419 309 E N 0.587 120.856 120.200 0.116 0.000 2.472 309 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 309 E C 0.570 177.269 176.600 0.166 0.000 1.046 309 E CA 1.035 57.567 56.400 0.220 0.000 0.871 309 E CB -0.426 29.428 29.700 0.257 0.000 0.806 309 E HN 0.449 nan 8.360 nan 0.000 0.533 310 D N -0.656 119.837 120.400 0.154 0.000 2.340 310 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 310 D C 0.378 176.547 176.300 -0.219 0.000 1.039 310 D CA 0.338 54.319 54.000 -0.031 0.000 0.866 310 D CB 0.017 40.761 40.800 -0.092 0.000 0.913 310 D HN 0.331 nan 8.370 nan 0.000 0.523 311 Y N -1.613 118.765 120.300 0.130 0.000 2.652 311 Y HA 0.251 4.801 4.550 -0.001 0.000 0.274 311 Y C 0.155 175.943 175.900 -0.187 0.000 1.148 311 Y CA -0.165 57.960 58.100 0.042 0.000 1.219 311 Y CB 0.821 39.446 38.460 0.274 0.000 1.337 311 Y HN -0.241 nan 8.280 nan 0.000 0.490 312 F N 0.699 120.806 119.950 0.261 0.000 2.691 312 F HA 0.400 4.928 4.527 0.001 0.000 0.371 312 F C -2.126 173.789 175.800 0.193 0.000 1.159 312 F CA -2.744 55.398 58.000 0.237 0.000 1.174 312 F CB 1.258 40.462 39.000 0.340 0.000 1.419 312 F HN -0.171 nan 8.300 nan 0.000 0.514 313 P HA -0.253 nan 4.420 nan 0.000 0.217 313 P C 1.568 178.968 177.300 0.167 0.000 1.151 313 P CA 1.572 64.765 63.100 0.155 0.000 0.849 313 P CB 0.185 31.941 31.700 0.093 0.000 0.787 314 E N -0.977 119.363 120.200 0.232 0.000 2.331 314 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 314 E C 1.780 178.447 176.600 0.112 0.000 1.008 314 E CA 0.934 57.464 56.400 0.217 0.000 0.843 314 E CB -1.385 28.506 29.700 0.318 0.000 0.761 314 E HN 0.271 nan 8.360 nan 0.000 0.507 315 F N 2.495 122.312 119.950 -0.222 0.000 2.216 315 F HA 0.002 4.526 4.527 -0.004 0.000 0.300 315 F C 2.388 178.035 175.800 -0.255 0.000 1.085 315 F CA 1.128 58.728 58.000 -0.667 0.000 1.326 315 F CB -0.300 38.242 39.000 -0.765 0.000 1.027 315 F HN 0.094 nan 8.300 nan 0.000 0.497 316 A N -0.172 122.576 122.820 -0.119 0.000 2.121 316 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 316 A C 2.021 179.520 177.584 -0.141 0.000 1.154 316 A CA 0.928 52.882 52.037 -0.139 0.000 0.679 316 A CB -0.408 18.578 19.000 -0.024 0.000 0.795 316 A HN 0.277 nan 8.150 nan 0.000 0.458 317 R N -1.969 118.479 120.500 -0.087 0.000 2.393 317 R HA 0.166 4.506 4.340 -0.000 0.000 0.244 317 R C -0.828 175.452 176.300 -0.034 0.000 0.920 317 R CA -0.155 55.919 56.100 -0.043 0.000 1.076 317 R CB -0.355 29.958 30.300 0.021 0.000 1.119 317 R HN 0.568 nan 8.270 nan 0.000 0.524 318 Y N 1.647 121.786 120.300 -0.269 0.000 2.326 318 Y HA 0.205 4.754 4.550 -0.002 0.000 0.337 318 Y C 0.120 175.859 175.900 -0.267 0.000 1.023 318 Y CA -0.669 57.286 58.100 -0.240 0.000 1.143 318 Y CB 1.062 39.352 38.460 -0.283 0.000 1.183 318 Y HN -0.047 nan 8.280 nan 0.000 0.485 319 T N 1.355 115.445 114.554 -0.773 0.000 2.908 319 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 319 T C -0.388 173.838 174.700 -0.790 0.000 1.034 319 T CA -0.988 60.762 62.100 -0.583 0.000 1.010 319 T CB 1.184 69.852 68.868 -0.332 0.000 1.068 319 T HN 0.569 nan 8.240 nan 0.000 0.481 320 T N 4.958 119.259 114.554 -0.421 0.000 2.902 320 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 320 T C -1.710 172.827 174.700 -0.272 0.000 1.012 320 T CA -0.578 61.352 62.100 -0.283 0.000 1.151 320 T CB -0.087 68.687 68.868 -0.157 0.000 0.946 320 T HN 0.640 nan 8.240 nan 0.000 0.542 321 P HA 0.183 nan 4.420 nan 0.000 0.272 321 P C 0.554 177.755 177.300 -0.165 0.000 1.240 321 P CA -0.357 62.647 63.100 -0.160 0.000 0.791 321 P CB 1.152 32.809 31.700 -0.071 0.000 0.978 322 E N 0.470 120.605 120.200 -0.109 0.000 2.028 322 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 322 E C 1.390 177.938 176.600 -0.086 0.000 0.988 322 E CA 1.377 57.724 56.400 -0.089 0.000 0.799 322 E CB -0.326 29.339 29.700 -0.058 0.000 0.755 322 E HN 0.618 nan 8.360 nan 0.000 0.447 323 D N 1.529 121.891 120.400 -0.063 0.000 2.403 323 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 323 D C 0.280 176.543 176.300 -0.062 0.000 0.995 323 D CA 0.293 54.273 54.000 -0.033 0.000 0.928 323 D CB -0.207 40.600 40.800 0.012 0.000 0.887 323 D HN 0.016 nan 8.370 nan 0.000 0.529 324 A N 1.249 123.946 122.820 -0.204 0.000 2.548 324 A HA 0.293 4.613 4.320 -0.000 0.000 0.247 324 A C 0.711 178.202 177.584 -0.155 0.000 1.067 324 A CA 0.161 51.946 52.037 -0.421 0.000 0.757 324 A CB -0.090 18.536 19.000 -0.623 0.000 0.996 324 A HN 0.303 nan 8.150 nan 0.000 0.504 325 T N 2.258 116.825 114.554 0.021 0.000 3.154 325 T HA 0.569 4.919 4.350 -0.000 0.000 0.381 325 T C -2.639 172.134 174.700 0.122 0.000 1.368 325 T CA -1.501 60.653 62.100 0.089 0.000 1.155 325 T CB 0.498 69.448 68.868 0.136 0.000 1.120 325 T HN 0.412 nan 8.240 nan 0.000 0.570 326 P HA 0.300 nan 4.420 nan 0.000 0.274 326 P C 0.234 177.549 177.300 0.026 0.000 1.231 326 P CA -0.489 62.636 63.100 0.042 0.000 0.790 326 P CB 0.643 32.347 31.700 0.007 0.000 0.951 327 E N 2.507 122.711 120.200 0.005 0.000 2.392 327 E HA 0.136 4.486 4.350 -0.000 0.000 0.259 327 E C -1.953 174.649 176.600 0.003 0.000 1.108 327 E CA -1.586 54.816 56.400 0.003 0.000 0.916 327 E CB -0.535 29.157 29.700 -0.013 0.000 0.989 327 E HN 0.377 nan 8.360 nan 0.000 0.432 328 P HA 0.017 nan 4.420 nan 0.000 0.267 328 P C 0.604 177.905 177.300 0.002 0.000 1.209 328 P CA 0.552 63.655 63.100 0.004 0.000 0.763 328 P CB 0.455 32.159 31.700 0.006 0.000 0.816 329 G N 2.182 110.983 108.800 0.001 0.000 2.179 329 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 329 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 329 G C 0.182 175.082 174.900 0.001 0.000 0.977 329 G CA 0.189 45.290 45.100 0.002 0.000 0.641 329 G HN 0.683 nan 8.290 nan 0.000 0.533 330 E N 1.273 121.472 120.200 -0.001 0.000 2.415 330 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 330 E C -0.008 176.594 176.600 0.003 0.000 0.995 330 E CA -0.361 56.037 56.400 -0.003 0.000 0.915 330 E CB 0.307 30.000 29.700 -0.011 0.000 0.951 330 E HN 0.252 nan 8.360 nan 0.000 0.449 331 D N 4.690 125.094 120.400 0.008 0.000 2.424 331 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 331 D C -1.704 174.609 176.300 0.021 0.000 1.134 331 D CA -1.684 52.325 54.000 0.015 0.000 0.881 331 D CB 1.380 42.192 40.800 0.020 0.000 1.191 331 D HN 0.327 nan 8.370 nan 0.000 0.445 332 P HA -0.115 nan 4.420 nan 0.000 0.216 332 P C 1.176 178.507 177.300 0.051 0.000 1.150 332 P CA 1.256 64.370 63.100 0.022 0.000 0.843 332 P CB 0.254 31.959 31.700 0.008 0.000 0.787 333 R N -0.785 119.749 120.500 0.058 0.000 2.081 333 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 333 R C 2.082 178.448 176.300 0.110 0.000 1.131 333 R CA 1.229 57.385 56.100 0.093 0.000 0.960 333 R CB -1.194 29.153 30.300 0.079 0.000 0.856 333 R HN 0.111 nan 8.270 nan 0.000 0.436 334 V N 0.477 120.433 119.914 0.071 0.000 2.358 334 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 334 V C 2.075 178.213 176.094 0.072 0.000 1.047 334 V CA 2.163 64.495 62.300 0.053 0.000 1.035 334 V CB -0.549 31.284 31.823 0.017 0.000 0.658 334 V HN 0.419 nan 8.190 nan 0.000 0.452 335 T N -0.373 114.232 114.554 0.085 0.000 2.746 335 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 335 T C 2.045 176.911 174.700 0.276 0.000 1.039 335 T CA 1.702 63.890 62.100 0.147 0.000 1.142 335 T CB -0.262 68.657 68.868 0.084 0.000 0.866 335 T HN 0.369 nan 8.240 nan 0.000 0.444 336 R N 0.766 121.411 120.500 0.242 0.000 2.096 336 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 336 R C 2.576 179.201 176.300 0.542 0.000 1.127 336 R CA 1.329 57.646 56.100 0.361 0.000 0.968 336 R CB -0.359 30.088 30.300 0.244 0.000 0.861 336 R HN 0.397 nan 8.270 nan 0.000 0.440 337 A N 1.937 124.991 122.820 0.390 0.000 1.872 337 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 337 A C 1.979 179.691 177.584 0.214 0.000 1.187 337 A CA 1.576 53.769 52.037 0.260 0.000 0.614 337 A CB -0.364 18.640 19.000 0.006 0.000 0.826 337 A HN 0.502 nan 8.150 nan 0.000 0.442 338 K N -1.930 118.563 120.400 0.155 0.000 2.097 338 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 338 K C 1.723 178.459 176.600 0.227 0.000 1.050 338 K CA 1.650 58.000 56.287 0.104 0.000 0.938 338 K CB -0.539 31.867 32.500 -0.156 0.000 0.718 338 K HN 0.420 nan 8.250 nan 0.000 0.442 339 Y N 0.195 120.660 120.300 0.274 0.000 2.373 339 Y HA -0.094 4.454 4.550 -0.003 0.000 0.293 339 Y C 2.118 178.158 175.900 0.234 0.000 1.129 339 Y CA 1.016 59.330 58.100 0.356 0.000 1.226 339 Y CB -0.175 38.504 38.460 0.363 0.000 1.000 339 Y HN 0.129 nan 8.280 nan 0.000 0.549 340 F N 0.337 120.333 119.950 0.077 0.000 2.113 340 F HA -0.197 4.329 4.527 -0.002 0.000 0.297 340 F C 1.933 177.593 175.800 -0.233 0.000 1.103 340 F CA 1.396 59.119 58.000 -0.461 0.000 1.248 340 F CB -0.759 38.067 39.000 -0.289 0.000 0.999 340 F HN -0.064 nan 8.300 nan 0.000 0.475 341 I N 0.279 120.637 120.570 -0.353 0.000 2.361 341 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 341 I C 2.734 178.755 176.117 -0.161 0.000 1.133 341 I CA 1.302 62.366 61.300 -0.393 0.000 1.413 341 I CB -0.510 37.394 38.000 -0.161 0.000 1.073 341 I HN 0.168 nan 8.210 nan 0.000 0.424 342 R N 0.923 121.368 120.500 -0.092 0.000 2.075 342 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 342 R C 1.718 177.969 176.300 -0.081 0.000 1.126 342 R CA 1.774 57.809 56.100 -0.108 0.000 0.963 342 R CB -0.107 30.096 30.300 -0.160 0.000 0.858 342 R HN 0.261 nan 8.270 nan 0.000 0.435 343 D N 0.678 121.029 120.400 -0.082 0.000 2.178 343 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 343 D C 1.754 177.952 176.300 -0.169 0.000 0.980 343 D CA 0.942 54.903 54.000 -0.065 0.000 0.842 343 D CB -0.114 40.726 40.800 0.067 0.000 0.948 343 D HN 0.302 nan 8.370 nan 0.000 0.472 344 E N -0.279 119.708 120.200 -0.355 0.000 2.153 344 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 344 E C 2.010 178.365 176.600 -0.408 0.000 0.988 344 E CA 0.565 56.713 56.400 -0.419 0.000 0.811 344 E CB -0.252 29.054 29.700 -0.657 0.000 0.746 344 E HN 0.387 nan 8.360 nan 0.000 0.466 345 F N 0.640 120.383 119.950 -0.345 0.000 2.234 345 F HA -0.027 4.499 4.527 -0.001 0.000 0.296 345 F C 2.320 177.901 175.800 -0.364 0.000 1.089 345 F CA 0.572 58.309 58.000 -0.438 0.000 1.343 345 F CB -0.103 38.520 39.000 -0.629 0.000 1.040 345 F HN -0.069 nan 8.300 nan 0.000 0.498 346 L N -0.627 120.525 121.223 -0.120 0.000 2.217 346 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 346 L C 2.434 179.239 176.870 -0.109 0.000 1.107 346 L CA 0.939 55.700 54.840 -0.132 0.000 0.783 346 L CB -0.503 41.503 42.059 -0.089 0.000 0.919 346 L HN 0.047 nan 8.230 nan 0.000 0.442 347 R N 0.193 120.640 120.500 -0.089 0.000 2.105 347 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 347 R C 2.222 178.493 176.300 -0.048 0.000 1.135 347 R CA 1.389 57.458 56.100 -0.052 0.000 0.967 347 R CB -0.294 29.978 30.300 -0.047 0.000 0.861 347 R HN 0.352 nan 8.270 nan 0.000 0.442 348 I N 0.273 120.800 120.570 -0.070 0.000 2.233 348 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 348 I C 2.537 178.564 176.117 -0.149 0.000 1.093 348 I CA 1.429 62.708 61.300 -0.035 0.000 1.380 348 I CB -0.385 37.641 38.000 0.043 0.000 1.067 348 I HN 0.204 nan 8.210 nan 0.000 0.413 349 S N -0.353 115.110 115.700 -0.395 0.000 2.423 349 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 349 S C 1.939 176.406 174.600 -0.223 0.000 1.014 349 S CA 1.638 59.278 58.200 -0.933 0.000 0.965 349 S CB -0.825 61.736 63.200 -1.066 0.000 0.785 349 S HN 0.350 nan 8.310 nan 0.000 0.495 350 T N 2.435 116.933 114.554 -0.094 0.000 2.857 350 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 350 T C 2.193 176.948 174.700 0.091 0.000 1.048 350 T CA 1.155 63.267 62.100 0.020 0.000 1.139 350 T CB -0.730 68.140 68.868 0.003 0.000 0.874 350 T HN 0.624 nan 8.240 nan 0.000 0.455 351 A N 1.496 124.370 122.820 0.091 0.000 1.978 351 A HA 0.053 4.373 4.320 -0.000 0.000 0.220 351 A C 1.591 179.265 177.584 0.150 0.000 1.170 351 A CA 1.497 53.598 52.037 0.108 0.000 0.636 351 A CB -0.304 18.749 19.000 0.089 0.000 0.810 351 A HN 0.603 nan 8.150 nan 0.000 0.448 352 S N -5.701 110.158 115.700 0.266 0.000 2.794 352 S HA 0.644 5.114 4.470 -0.000 0.000 0.299 352 S C 0.949 175.707 174.600 0.264 0.000 1.179 352 S CA 0.233 58.566 58.200 0.222 0.000 0.838 352 S CB 1.045 64.337 63.200 0.152 0.000 1.206 352 S HN 1.913 nan 8.310 nan 0.000 0.523 353 G N 0.524 109.368 108.800 0.073 0.000 3.329 353 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 353 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 353 G C -0.244 174.654 174.900 -0.004 0.000 1.358 353 G CA 0.227 45.330 45.100 0.005 0.000 0.856 353 G HN 1.365 nan 8.290 nan 0.000 0.551 354 D N 1.159 121.603 120.400 0.073 0.000 3.359 354 D HA 0.035 4.675 4.640 -0.000 0.000 0.212 354 D C 1.568 177.862 176.300 -0.010 0.000 1.160 354 D CA 2.731 56.762 54.000 0.051 0.000 1.008 354 D CB -1.272 39.558 40.800 0.051 0.000 0.809 354 D HN 2.139 nan 8.370 nan 0.000 0.387 355 G N 2.377 111.134 108.800 -0.072 0.000 2.320 355 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.242 355 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.242 355 G C 1.265 176.021 174.900 -0.240 0.000 1.033 355 G CA 0.561 45.605 45.100 -0.094 0.000 0.620 355 G HN 0.536 nan 8.290 nan 0.000 0.517 356 R N 0.710 121.074 120.500 -0.227 0.000 2.115 356 R HA 0.150 4.489 4.340 -0.000 0.000 0.226 356 R C 1.147 177.302 176.300 -0.241 0.000 1.100 356 R CA 1.526 57.483 56.100 -0.239 0.000 0.980 356 R CB -0.180 29.936 30.300 -0.307 0.000 0.875 356 R HN 0.882 nan 8.270 nan 0.000 0.445 357 H N -3.868 114.892 119.070 -0.517 0.000 3.042 357 H HA 0.406 4.962 4.556 0.001 0.000 0.346 357 H C -1.523 173.545 175.328 -0.434 0.000 1.294 357 H CA -1.279 54.520 56.048 -0.415 0.000 1.141 357 H CB 0.988 30.561 29.762 -0.315 0.000 1.872 357 H HN -0.180 nan 8.280 nan 0.000 0.541 358 Y N -0.159 120.288 120.300 0.245 0.000 2.633 358 Y HA 0.532 5.082 4.550 0.000 0.000 0.339 358 Y C -0.486 175.438 175.900 0.040 0.000 1.045 358 Y CA -1.136 57.030 58.100 0.110 0.000 1.098 358 Y CB 2.217 40.585 38.460 -0.153 0.000 1.296 358 Y HN 0.796 nan 8.280 nan 0.000 0.494 359 C N 1.913 121.157 119.300 -0.093 0.000 2.345 359 C HA 0.632 5.092 4.460 -0.000 0.000 0.323 359 C C -1.485 173.300 174.990 -0.342 0.000 1.276 359 C CA -0.866 58.056 59.018 -0.160 0.000 1.543 359 C CB -1.226 26.309 27.740 -0.341 0.000 2.211 359 C HN 0.690 nan 8.230 nan 0.000 0.493 360 Y N 6.067 126.387 120.300 0.033 0.000 2.587 360 Y HA 0.401 4.951 4.550 -0.001 0.000 0.328 360 Y C -2.080 173.746 175.900 -0.123 0.000 0.980 360 Y CA -2.594 55.483 58.100 -0.037 0.000 1.272 360 Y CB 0.450 38.945 38.460 0.058 0.000 1.094 360 Y HN 0.566 nan 8.280 nan 0.000 0.503 361 P HA 0.262 nan 4.420 nan 0.000 0.274 361 P C -1.044 175.939 177.300 -0.528 0.000 1.237 361 P CA -0.160 62.759 63.100 -0.302 0.000 0.793 361 P CB 0.737 32.201 31.700 -0.393 0.000 0.977 362 H N -0.482 118.426 119.070 -0.269 0.000 3.086 362 H HA 0.378 4.934 4.556 -0.001 0.000 0.353 362 H C -1.095 173.989 175.328 -0.405 0.000 1.134 362 H CA -0.302 55.589 56.048 -0.263 0.000 1.248 362 H CB 0.696 30.400 29.762 -0.097 0.000 1.878 362 H HN 0.242 nan 8.280 nan 0.000 0.527 363 F N 2.437 122.370 119.950 -0.028 0.000 2.421 363 F HA 0.391 4.924 4.527 0.010 0.000 0.358 363 F C 0.834 176.567 175.800 -0.111 0.000 1.115 363 F CA -0.220 57.723 58.000 -0.094 0.000 1.160 363 F CB 1.060 39.990 39.000 -0.116 0.000 1.123 363 F HN 0.457 nan 8.300 nan 0.000 0.508 364 T N 0.013 114.574 114.554 0.012 0.000 2.887 364 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 364 T C -1.245 173.420 174.700 -0.059 0.000 1.087 364 T CA -0.942 61.096 62.100 -0.103 0.000 1.009 364 T CB 1.773 70.446 68.868 -0.325 0.000 1.203 364 T HN 0.666 nan 8.240 nan 0.000 0.518 365 C N 2.136 121.385 119.300 -0.085 0.000 2.949 365 C HA 0.770 5.230 4.460 -0.000 0.000 0.306 365 C C 1.799 176.738 174.990 -0.085 0.000 1.045 365 C CA 0.065 59.044 59.018 -0.065 0.000 1.414 365 C CB -0.996 26.714 27.740 -0.050 0.000 1.854 365 C HN 1.180 nan 8.230 nan 0.000 0.487 366 A N 3.014 125.787 122.820 -0.078 0.000 1.927 366 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 366 A C 2.051 179.580 177.584 -0.091 0.000 1.185 366 A CA 2.816 54.807 52.037 -0.077 0.000 0.639 366 A CB -0.692 18.281 19.000 -0.044 0.000 0.820 366 A HN 1.799 nan 8.150 nan 0.000 0.451 367 V N -2.188 117.667 119.914 -0.099 0.000 3.141 367 V HA 0.017 4.137 4.120 -0.000 0.000 0.265 367 V C 0.635 176.663 176.094 -0.111 0.000 1.126 367 V CA 1.390 63.616 62.300 -0.123 0.000 1.141 367 V CB -0.672 31.051 31.823 -0.166 0.000 0.743 367 V HN 0.448 nan 8.190 nan 0.000 0.492 368 D N 0.926 121.270 120.400 -0.093 0.000 2.479 368 D HA 0.214 4.854 4.640 -0.000 0.000 0.218 368 D C 1.284 177.534 176.300 -0.082 0.000 1.131 368 D CA 0.251 54.204 54.000 -0.078 0.000 0.916 368 D CB 1.092 41.855 40.800 -0.063 0.000 1.022 368 D HN 0.257 nan 8.370 nan 0.000 0.515 369 T N 2.373 116.876 114.554 -0.086 0.000 2.760 369 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 369 T C 1.396 176.047 174.700 -0.082 0.000 1.047 369 T CA 1.152 63.195 62.100 -0.096 0.000 1.139 369 T CB 0.181 68.990 68.868 -0.098 0.000 0.855 369 T HN 0.419 nan 8.240 nan 0.000 0.471 370 E N 1.177 121.339 120.200 -0.063 0.000 2.072 370 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 370 E C 2.093 178.666 176.600 -0.045 0.000 0.982 370 E CA 0.881 57.253 56.400 -0.047 0.000 0.803 370 E CB -0.645 29.035 29.700 -0.034 0.000 0.755 370 E HN 0.569 nan 8.360 nan 0.000 0.453 371 N N 0.527 119.194 118.700 -0.055 0.000 2.188 371 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 371 N C 1.635 177.091 175.510 -0.091 0.000 1.018 371 N CA 0.801 53.814 53.050 -0.063 0.000 0.858 371 N CB 0.055 38.501 38.487 -0.068 0.000 0.989 371 N HN -0.033 nan 8.380 nan 0.000 0.426 372 I N 0.970 121.479 120.570 -0.101 0.000 2.315 372 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 372 I C 2.406 178.504 176.117 -0.032 0.000 1.117 372 I CA 0.946 62.180 61.300 -0.109 0.000 1.404 372 I CB -1.241 36.686 38.000 -0.121 0.000 1.071 372 I HN 0.356 nan 8.210 nan 0.000 0.419 373 R N 1.220 121.705 120.500 -0.024 0.000 2.073 373 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 373 R C 2.526 178.864 176.300 0.064 0.000 1.134 373 R CA 1.577 57.701 56.100 0.040 0.000 0.952 373 R CB -0.276 30.023 30.300 -0.002 0.000 0.850 373 R HN 0.221 nan 8.270 nan 0.000 0.433 374 R N 0.808 121.316 120.500 0.014 0.000 2.083 374 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 374 R C 2.241 178.535 176.300 -0.010 0.000 1.137 374 R CA 2.229 58.334 56.100 0.009 0.000 0.951 374 R CB -0.473 29.828 30.300 0.001 0.000 0.851 374 R HN 0.329 nan 8.270 nan 0.000 0.434 375 V N -1.538 118.337 119.914 -0.064 0.000 2.453 375 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 375 V C 2.092 178.106 176.094 -0.133 0.000 1.048 375 V CA 1.511 63.704 62.300 -0.178 0.000 1.049 375 V CB -1.009 30.576 31.823 -0.395 0.000 0.672 375 V HN 0.283 nan 8.190 nan 0.000 0.457 376 F N 2.414 122.288 119.950 -0.127 0.000 2.293 376 F HA 0.029 4.555 4.527 -0.001 0.000 0.300 376 F C 1.955 177.746 175.800 -0.017 0.000 1.086 376 F CA 1.771 59.749 58.000 -0.036 0.000 1.375 376 F CB -0.677 38.326 39.000 0.005 0.000 1.045 376 F HN 0.238 nan 8.300 nan 0.000 0.516 377 N N -0.345 118.313 118.700 -0.070 0.000 2.171 377 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 377 N C 1.524 176.960 175.510 -0.125 0.000 1.021 377 N CA 0.992 53.977 53.050 -0.108 0.000 0.854 377 N CB -0.247 38.242 38.487 0.003 0.000 0.994 377 N HN 0.187 nan 8.380 nan 0.000 0.426 378 D N 0.666 121.020 120.400 -0.077 0.000 2.178 378 D HA -0.065 4.574 4.640 -0.000 0.000 0.201 378 D C 1.690 177.957 176.300 -0.054 0.000 0.980 378 D CA 0.589 54.584 54.000 -0.008 0.000 0.842 378 D CB -0.115 40.749 40.800 0.107 0.000 0.948 378 D HN 0.245 nan 8.370 nan 0.000 0.472 379 C N 0.299 119.493 119.300 -0.177 0.000 2.440 379 C HA 0.046 4.506 4.460 -0.000 0.000 0.278 379 C C 2.609 177.456 174.990 -0.238 0.000 1.295 379 C CA 0.179 59.082 59.018 -0.191 0.000 1.738 379 C CB -0.779 26.841 27.740 -0.200 0.000 1.987 379 C HN 0.380 nan 8.230 nan 0.000 0.492 380 R N 0.646 120.938 120.500 -0.347 0.000 2.152 380 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 380 R C 1.681 177.933 176.300 -0.079 0.000 1.117 380 R CA 1.737 57.720 56.100 -0.194 0.000 0.981 380 R CB -0.411 29.765 30.300 -0.208 0.000 0.870 380 R HN 0.595 nan 8.270 nan 0.000 0.451 381 D N 0.673 121.022 120.400 -0.086 0.000 2.123 381 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 381 D C 1.779 178.035 176.300 -0.073 0.000 0.976 381 D CA 0.875 54.846 54.000 -0.049 0.000 0.831 381 D CB 0.114 40.899 40.800 -0.025 0.000 0.974 381 D HN 0.081 nan 8.370 nan 0.000 0.469 382 I N 0.346 120.840 120.570 -0.126 0.000 2.179 382 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 382 I C 2.232 178.224 176.117 -0.208 0.000 1.088 382 I CA 0.796 61.949 61.300 -0.245 0.000 1.357 382 I CB -0.222 37.499 38.000 -0.465 0.000 1.051 382 I HN 0.121 nan 8.210 nan 0.000 0.409 383 I N 0.169 120.643 120.570 -0.161 0.000 2.361 383 I HA -0.262 3.907 4.170 -0.000 0.000 0.251 383 I C 2.396 178.438 176.117 -0.126 0.000 1.133 383 I CA 1.091 62.296 61.300 -0.159 0.000 1.413 383 I CB -0.380 37.532 38.000 -0.148 0.000 1.073 383 I HN 0.339 nan 8.210 nan 0.000 0.424 384 Q N 0.205 119.970 119.800 -0.057 0.000 2.302 384 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 384 Q C 2.235 178.226 176.000 -0.016 0.000 0.936 384 Q CA 0.540 56.334 55.803 -0.015 0.000 0.886 384 Q CB -0.150 28.599 28.738 0.020 0.000 0.986 384 Q HN 0.402 nan 8.270 nan 0.000 0.487 385 R N 0.311 120.796 120.500 -0.025 0.000 2.120 385 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 385 R C 1.433 177.738 176.300 0.007 0.000 1.123 385 R CA 0.889 56.985 56.100 -0.007 0.000 0.975 385 R CB -0.162 30.134 30.300 -0.007 0.000 0.866 385 R HN 0.341 nan 8.270 nan 0.000 0.446 388 L N 0.000 121.211 121.223 -0.020 0.000 2.949 388 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 388 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 388 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502