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 1cul_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 CRDIIQRM 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 0.000 177.352 177.584 -0.387 0.000 1.274 39 A CA 0.000 51.878 52.037 -0.265 0.000 0.836 39 A CB 0.000 18.814 19.000 -0.310 0.000 0.831 40 T N 1.643 115.974 114.554 -0.372 0.000 2.949 40 T HA 0.623 4.973 4.350 0.001 0.000 0.300 40 T C -1.077 173.455 174.700 -0.279 0.000 0.988 40 T CA -0.187 61.675 62.100 -0.397 0.000 0.993 40 T CB 0.235 68.901 68.868 -0.338 0.000 0.984 40 T HN 0.666 nan 8.240 nan 0.000 0.442 41 H N 3.303 122.193 119.070 -0.300 0.000 2.467 41 H HA 0.503 5.059 4.556 0.001 0.000 0.326 41 H C 0.216 175.561 175.328 0.028 0.000 1.094 41 H CA -1.078 54.885 56.048 -0.142 0.000 1.253 41 H CB 1.251 30.914 29.762 -0.164 0.000 1.439 41 H HN 0.239 nan 8.280 nan 0.000 0.479 42 R N 3.752 124.386 120.500 0.223 0.000 2.239 42 R HA 0.291 4.632 4.340 0.001 0.000 0.332 42 R C -0.933 175.557 176.300 0.316 0.000 0.988 42 R CA -0.542 55.753 56.100 0.325 0.000 0.859 42 R CB 0.992 31.459 30.300 0.277 0.000 1.148 42 R HN 0.411 nan 8.270 nan 0.000 0.482 43 L N 4.433 125.895 121.223 0.397 0.000 2.282 43 L HA 0.423 4.763 4.340 0.001 0.000 0.288 43 L C -0.579 176.483 176.870 0.319 0.000 1.033 43 L CA -1.024 53.998 54.840 0.303 0.000 0.807 43 L CB 1.256 43.497 42.059 0.303 0.000 1.209 43 L HN 0.290 nan 8.230 nan 0.000 0.423 44 L N 5.013 126.340 121.223 0.172 0.000 2.287 44 L HA 0.473 4.814 4.340 0.001 0.000 0.287 44 L C -0.685 176.188 176.870 0.005 0.000 1.022 44 L CA -0.101 54.803 54.840 0.107 0.000 0.814 44 L CB 1.294 43.369 42.059 0.026 0.000 1.217 44 L HN 0.437 nan 8.230 nan 0.000 0.420 45 L N 6.596 127.805 121.223 -0.024 0.000 2.265 45 L HA 0.461 4.802 4.340 0.001 0.000 0.288 45 L C -0.556 176.145 176.870 -0.281 0.000 1.058 45 L CA -0.119 54.648 54.840 -0.122 0.000 0.809 45 L CB 0.768 42.788 42.059 -0.065 0.000 1.179 45 L HN 0.573 nan 8.230 nan 0.000 0.429 46 L N 2.837 123.837 121.223 -0.371 0.000 2.309 46 L HA 0.977 5.317 4.340 0.001 0.000 0.261 46 L C 0.121 176.581 176.870 -0.683 0.000 1.021 46 L CA -0.773 53.677 54.840 -0.650 0.000 0.823 46 L CB 2.244 43.917 42.059 -0.642 0.000 1.366 46 L HN 0.698 nan 8.230 nan 0.000 0.423 47 G N 0.119 108.588 108.800 -0.551 0.000 2.350 47 G HA2 0.432 4.393 3.960 0.001 0.000 0.305 47 G HA3 0.432 4.393 3.960 0.001 0.000 0.305 47 G C -1.393 173.523 174.900 0.027 0.000 1.479 47 G CA -0.226 44.543 45.100 -0.551 0.000 0.949 47 G HN 0.812 nan 8.290 nan 0.000 0.651 48 A N -0.474 122.395 122.820 0.081 0.000 2.366 48 A HA 0.729 5.050 4.320 0.001 0.000 0.250 48 A C 1.351 179.008 177.584 0.121 0.000 1.099 48 A CA 0.786 52.924 52.037 0.167 0.000 0.794 48 A CB -0.076 19.028 19.000 0.174 0.000 1.056 48 A HN 2.340 nan 8.150 nan 0.000 0.499 49 G N -1.227 107.645 108.800 0.121 0.000 2.380 49 G HA2 0.420 4.380 3.960 0.001 0.000 0.242 49 G HA3 0.420 4.380 3.960 0.001 0.000 0.242 49 G C 0.166 175.111 174.900 0.075 0.000 1.298 49 G CA 0.548 45.707 45.100 0.098 0.000 0.878 49 G HN 0.975 nan 8.290 nan 0.000 0.542 50 E N -0.124 120.115 120.200 0.065 0.000 3.070 50 E HA -0.293 4.058 4.350 0.001 0.000 0.285 50 E C 1.765 178.387 176.600 0.037 0.000 0.972 50 E CA 0.789 57.219 56.400 0.049 0.000 0.915 50 E CB -1.441 28.287 29.700 0.047 0.000 1.466 50 E HN 0.672 nan 8.360 nan 0.000 0.432 51 S N -1.251 114.469 115.700 0.033 0.000 2.461 51 S HA 0.210 4.681 4.470 0.001 0.000 0.228 51 S C 1.612 176.220 174.600 0.014 0.000 1.005 51 S CA 0.680 58.891 58.200 0.019 0.000 0.942 51 S CB 0.892 64.087 63.200 -0.008 0.000 0.776 51 S HN 0.916 nan 8.310 nan 0.000 0.514 52 G N 1.096 109.905 108.800 0.016 0.000 2.164 52 G HA2 -0.179 3.781 3.960 0.001 0.000 0.154 52 G HA3 -0.179 3.781 3.960 0.001 0.000 0.154 52 G C 0.632 175.547 174.900 0.024 0.000 1.014 52 G CA 0.112 45.222 45.100 0.018 0.000 0.683 52 G HN 0.441 nan 8.290 nan 0.000 0.500 53 K N 0.616 121.024 120.400 0.013 0.000 2.032 53 K HA -0.025 4.296 4.320 0.001 0.000 0.209 53 K C 2.569 179.182 176.600 0.022 0.000 1.048 53 K CA 1.694 57.986 56.287 0.008 0.000 0.927 53 K CB -0.265 32.225 32.500 -0.016 0.000 0.712 53 K HN 0.248 nan 8.250 nan 0.000 0.441 54 S N 0.432 116.151 115.700 0.031 0.000 2.399 54 S HA -0.104 4.367 4.470 0.001 0.000 0.231 54 S C 1.905 176.503 174.600 -0.003 0.000 1.022 54 S CA 1.490 59.707 58.200 0.028 0.000 0.983 54 S CB -0.257 62.968 63.200 0.042 0.000 0.803 54 S HN 0.350 nan 8.310 nan 0.000 0.480 55 T N 2.390 116.940 114.554 -0.006 0.000 2.867 55 T HA 0.051 4.401 4.350 0.001 0.000 0.268 55 T C 1.645 176.320 174.700 -0.043 0.000 1.057 55 T CA 0.674 62.756 62.100 -0.030 0.000 1.136 55 T CB -0.149 68.699 68.868 -0.033 0.000 0.874 55 T HN 0.254 nan 8.240 nan 0.000 0.466 56 I N 1.191 121.754 120.570 -0.012 0.000 2.252 56 I HA -0.076 4.095 4.170 0.001 0.000 0.245 56 I C 2.504 178.572 176.117 -0.081 0.000 1.102 56 I CA 0.994 62.290 61.300 -0.007 0.000 1.385 56 I CB -1.292 36.772 38.000 0.106 0.000 1.064 56 I HN 0.131 nan 8.210 nan 0.000 0.414 57 V N 0.995 120.870 119.914 -0.064 0.000 2.407 57 V HA -0.249 3.872 4.120 0.001 0.000 0.248 57 V C 2.460 178.467 176.094 -0.146 0.000 1.055 57 V CA 1.533 63.773 62.300 -0.101 0.000 1.049 57 V CB -0.793 31.007 31.823 -0.038 0.000 0.662 57 V HN 0.383 nan 8.190 nan 0.000 0.455 58 K N -0.412 119.921 120.400 -0.112 0.000 2.097 58 K HA -0.178 4.142 4.320 0.001 0.000 0.206 58 K C 2.338 178.841 176.600 -0.162 0.000 1.049 58 K CA 1.166 57.380 56.287 -0.121 0.000 0.933 58 K CB -0.163 32.284 32.500 -0.088 0.000 0.717 58 K HN 0.431 nan 8.250 nan 0.000 0.442 59 Q N -0.123 119.571 119.800 -0.177 0.000 2.167 59 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 59 Q C 2.048 177.859 176.000 -0.315 0.000 0.970 59 Q CA 0.965 56.641 55.803 -0.212 0.000 0.855 59 Q CB -0.036 28.590 28.738 -0.186 0.000 0.911 59 Q HN 0.344 nan 8.270 nan 0.000 0.438 60 M N 0.169 119.525 119.600 -0.407 0.000 2.159 60 M HA -0.128 4.352 4.480 0.001 0.000 0.263 60 M C 2.003 177.987 176.300 -0.527 0.000 1.063 60 M CA 1.431 56.333 55.300 -0.664 0.000 1.110 60 M CB -0.799 31.192 32.600 -1.015 0.000 1.374 60 M HN 0.166 nan 8.290 nan 0.000 0.411 61 R N 0.008 120.303 120.500 -0.341 0.000 2.066 61 R HA -0.010 4.330 4.340 0.001 0.000 0.232 61 R C 2.267 178.447 176.300 -0.199 0.000 1.131 61 R CA 1.175 57.142 56.100 -0.222 0.000 0.955 61 R CB -0.392 29.815 30.300 -0.155 0.000 0.851 61 R HN 0.325 nan 8.270 nan 0.000 0.432 62 I N 0.879 121.325 120.570 -0.206 0.000 2.226 62 I HA -0.294 3.876 4.170 0.001 0.000 0.245 62 I C 2.179 178.155 176.117 -0.234 0.000 1.100 62 I CA 1.399 62.589 61.300 -0.183 0.000 1.374 62 I CB -0.178 37.724 38.000 -0.163 0.000 1.057 62 I HN 0.173 nan 8.210 nan 0.000 0.413 63 L N -0.660 120.348 121.223 -0.358 0.000 2.127 63 L HA -0.086 4.254 4.340 0.001 0.000 0.203 63 L C 1.770 178.214 176.870 -0.710 0.000 1.080 63 L CA 0.965 55.461 54.840 -0.574 0.000 0.768 63 L CB -0.306 41.282 42.059 -0.785 0.000 0.924 63 L HN 0.359 nan 8.230 nan 0.000 0.444 64 H N -1.936 117.020 119.070 -0.190 0.000 2.785 64 H HA 0.384 4.941 4.556 0.000 0.000 0.268 64 H C -0.022 175.296 175.328 -0.017 0.000 1.153 64 H CA 0.014 56.017 56.048 -0.075 0.000 1.111 64 H CB 0.724 30.473 29.762 -0.022 0.000 1.633 64 H HN 0.022 nan 8.280 nan 0.000 0.576 87 E N 1.575 121.748 120.200 -0.044 0.000 2.013 87 E HA 0.055 4.406 4.350 0.001 0.000 0.196 87 E C 1.754 178.321 176.600 -0.054 0.000 0.964 87 E CA 0.980 57.352 56.400 -0.048 0.000 0.854 87 E CB -0.460 29.211 29.700 -0.048 0.000 0.816 87 E HN 0.381 nan 8.360 nan 0.000 0.489 88 K N 0.472 120.835 120.400 -0.062 0.000 2.522 88 K HA 0.300 4.620 4.320 0.001 0.000 0.194 88 K C 1.507 178.061 176.600 -0.077 0.000 1.026 88 K CA 0.611 56.856 56.287 -0.069 0.000 1.119 88 K CB 0.480 32.934 32.500 -0.076 0.000 0.856 88 K HN 0.226 nan 8.250 nan 0.000 0.513 89 A N 0.918 123.697 122.820 -0.069 0.000 2.178 89 A HA 0.020 4.341 4.320 0.001 0.000 0.211 89 A C 1.728 179.282 177.584 -0.050 0.000 1.157 89 A CA 0.710 52.707 52.037 -0.067 0.000 0.780 89 A CB -0.382 18.583 19.000 -0.058 0.000 0.828 89 A HN 0.361 nan 8.150 nan 0.000 0.476 90 T N -0.275 114.251 114.554 -0.046 0.000 3.043 90 T HA 0.006 4.357 4.350 0.001 0.000 0.263 90 T C 1.663 176.340 174.700 -0.037 0.000 1.094 90 T CA 0.728 62.805 62.100 -0.038 0.000 1.127 90 T CB 0.022 68.868 68.868 -0.038 0.000 0.905 90 T HN 0.219 nan 8.240 nan 0.000 0.490 91 K N 1.287 121.663 120.400 -0.041 0.000 2.486 91 K HA 0.172 4.492 4.320 0.001 0.000 0.194 91 K C 2.058 178.640 176.600 -0.031 0.000 1.033 91 K CA 0.205 56.471 56.287 -0.033 0.000 1.004 91 K CB -0.343 32.140 32.500 -0.029 0.000 0.798 91 K HN 0.262 nan 8.250 nan 0.000 0.495 92 V N 1.036 120.933 119.914 -0.029 0.000 2.295 92 V HA -0.265 3.855 4.120 0.001 0.000 0.246 92 V C 2.553 178.606 176.094 -0.069 0.000 1.049 92 V CA 1.828 64.130 62.300 0.002 0.000 1.024 92 V CB -0.400 31.436 31.823 0.022 0.000 0.648 92 V HN 0.274 nan 8.190 nan 0.000 0.447 93 Q N 0.530 120.284 119.800 -0.076 0.000 2.096 93 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 93 Q C 1.792 177.734 176.000 -0.096 0.000 0.982 93 Q CA 2.158 57.900 55.803 -0.102 0.000 0.850 93 Q CB -0.519 28.195 28.738 -0.041 0.000 0.901 93 Q HN 0.655 nan 8.270 nan 0.000 0.422 94 D N -0.325 120.039 120.400 -0.060 0.000 2.144 94 D HA -0.127 4.514 4.640 0.001 0.000 0.199 94 D C 1.871 178.119 176.300 -0.087 0.000 0.984 94 D CA 1.138 55.114 54.000 -0.041 0.000 0.834 94 D CB -0.132 40.658 40.800 -0.016 0.000 0.955 94 D HN 0.382 nan 8.370 nan 0.000 0.465 95 I N 0.717 121.190 120.570 -0.160 0.000 2.252 95 I HA -0.216 3.954 4.170 0.001 0.000 0.245 95 I C 2.212 178.075 176.117 -0.424 0.000 1.102 95 I CA 0.995 62.064 61.300 -0.385 0.000 1.385 95 I CB -0.051 37.722 38.000 -0.378 0.000 1.064 95 I HN -0.078 nan 8.210 nan 0.000 0.414 96 K N 0.677 120.876 120.400 -0.335 0.000 2.148 96 K HA -0.139 4.181 4.320 0.001 0.000 0.204 96 K C 1.740 178.245 176.600 -0.157 0.000 1.050 96 K CA 1.459 57.491 56.287 -0.426 0.000 0.942 96 K CB -0.258 31.702 32.500 -0.901 0.000 0.724 96 K HN 0.432 nan 8.250 nan 0.000 0.446 97 N N 0.714 119.388 118.700 -0.044 0.000 2.142 97 N HA -0.113 4.627 4.740 0.001 0.000 0.186 97 N C 1.472 177.040 175.510 0.097 0.000 1.023 97 N CA 0.997 54.115 53.050 0.114 0.000 0.852 97 N CB -0.105 38.431 38.487 0.082 0.000 0.998 97 N HN 0.246 nan 8.380 nan 0.000 0.424 98 N N 0.637 119.364 118.700 0.044 0.000 2.149 98 N HA -0.153 4.588 4.740 0.001 0.000 0.188 98 N C 1.706 177.302 175.510 0.143 0.000 1.019 98 N CA 0.505 53.623 53.050 0.112 0.000 0.857 98 N CB -0.026 38.569 38.487 0.180 0.000 0.997 98 N HN 0.116 nan 8.380 nan 0.000 0.426 99 L N 1.949 123.223 121.223 0.086 0.000 1.994 99 L HA -0.153 4.188 4.340 0.001 0.000 0.208 99 L C 2.142 179.160 176.870 0.247 0.000 1.071 99 L CA 1.800 56.730 54.840 0.150 0.000 0.745 99 L CB -0.513 41.621 42.059 0.125 0.000 0.892 99 L HN 0.002 nan 8.230 nan 0.000 0.431 100 K N -0.670 119.931 120.400 0.335 0.000 2.097 100 K HA -0.251 4.069 4.320 0.001 0.000 0.206 100 K C 2.145 178.845 176.600 0.166 0.000 1.049 100 K CA 1.709 58.205 56.287 0.348 0.000 0.933 100 K CB -0.157 32.429 32.500 0.143 0.000 0.717 100 K HN 0.545 nan 8.250 nan 0.000 0.442 101 E N -0.145 120.133 120.200 0.130 0.000 2.072 101 E HA -0.185 4.166 4.350 0.001 0.000 0.191 101 E C 1.752 178.418 176.600 0.110 0.000 0.985 101 E CA 1.001 57.459 56.400 0.097 0.000 0.801 101 E CB -0.099 29.658 29.700 0.096 0.000 0.750 101 E HN 0.415 nan 8.360 nan 0.000 0.452 102 A N 0.960 123.854 122.820 0.123 0.000 1.877 102 A HA -0.162 4.158 4.320 0.001 0.000 0.216 102 A C 2.155 179.800 177.584 0.102 0.000 1.186 102 A CA 1.337 53.442 52.037 0.114 0.000 0.620 102 A CB -0.582 18.462 19.000 0.074 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.443 103 I N 0.921 121.538 120.570 0.077 0.000 2.252 103 I HA -0.232 3.939 4.170 0.001 0.000 0.245 103 I C 2.484 178.648 176.117 0.079 0.000 1.102 103 I CA 2.147 63.489 61.300 0.071 0.000 1.385 103 I CB -0.398 37.619 38.000 0.027 0.000 1.064 103 I HN 0.638 nan 8.210 nan 0.000 0.414 104 E N -1.165 119.076 120.200 0.068 0.000 2.204 104 E HA -0.185 4.165 4.350 0.001 0.000 0.194 104 E C 1.780 178.394 176.600 0.023 0.000 0.989 104 E CA 1.701 58.118 56.400 0.029 0.000 0.824 104 E CB -0.757 28.941 29.700 -0.004 0.000 0.756 104 E HN 0.409 nan 8.360 nan 0.000 0.477 105 T N 1.760 116.350 114.554 0.060 0.000 2.812 105 T HA -0.007 4.343 4.350 0.001 0.000 0.264 105 T C 1.998 176.708 174.700 0.017 0.000 1.042 105 T CA 1.158 63.293 62.100 0.059 0.000 1.140 105 T CB -0.161 68.796 68.868 0.149 0.000 0.870 105 T HN 0.159 nan 8.240 nan 0.000 0.445 106 I N 0.866 121.510 120.570 0.125 0.000 2.226 106 I HA -0.138 4.032 4.170 0.001 0.000 0.245 106 I C 2.477 178.604 176.117 0.017 0.000 1.100 106 I CA 0.890 62.276 61.300 0.143 0.000 1.374 106 I CB -0.524 37.663 38.000 0.312 0.000 1.057 106 I HN 0.078 nan 8.210 nan 0.000 0.413 107 V N 1.165 121.097 119.914 0.031 0.000 2.295 107 V HA -0.268 3.852 4.120 0.001 0.000 0.246 107 V C 2.676 178.739 176.094 -0.052 0.000 1.049 107 V CA 2.067 64.368 62.300 0.001 0.000 1.024 107 V CB -0.874 30.958 31.823 0.014 0.000 0.648 107 V HN 0.503 nan 8.190 nan 0.000 0.447 108 A N -0.500 122.278 122.820 -0.070 0.000 2.121 108 A HA 0.069 4.389 4.320 0.001 0.000 0.218 108 A C 2.233 179.729 177.584 -0.147 0.000 1.154 108 A CA 1.624 53.606 52.037 -0.091 0.000 0.679 108 A CB -0.436 18.519 19.000 -0.074 0.000 0.795 108 A HN 0.564 nan 8.150 nan 0.000 0.458 109 A N -0.849 121.821 122.820 -0.251 0.000 2.081 109 A HA 0.162 4.483 4.320 0.001 0.000 0.214 109 A C 2.061 179.492 177.584 -0.256 0.000 1.158 109 A CA 0.897 52.687 52.037 -0.412 0.000 0.724 109 A CB -0.432 17.914 19.000 -1.090 0.000 0.826 109 A HN 0.480 nan 8.150 nan 0.000 0.463 110 M N 0.619 120.128 119.600 -0.152 0.000 2.073 110 M HA -0.211 4.269 4.480 0.001 0.000 0.258 110 M C 2.517 178.785 176.300 -0.053 0.000 1.070 110 M CA 2.236 57.495 55.300 -0.069 0.000 1.103 110 M CB -0.612 31.967 32.600 -0.035 0.000 1.321 110 M HN 0.627 nan 8.290 nan 0.000 0.405 111 S N -0.258 115.408 115.700 -0.058 0.000 2.428 111 S HA -0.045 4.426 4.470 0.001 0.000 0.230 111 S C 1.416 175.993 174.600 -0.038 0.000 1.014 111 S CA 0.953 59.127 58.200 -0.043 0.000 0.957 111 S CB -0.646 62.528 63.200 -0.043 0.000 0.784 111 S HN 0.489 nan 8.310 nan 0.000 0.499 112 N N 0.923 119.592 118.700 -0.052 0.000 2.446 112 N HA 0.216 4.957 4.740 0.001 0.000 0.179 112 N C 0.304 175.804 175.510 -0.017 0.000 1.054 112 N CA 0.137 53.164 53.050 -0.037 0.000 0.905 112 N CB -0.026 38.433 38.487 -0.047 0.000 0.973 112 N HN 0.424 nan 8.380 nan 0.000 0.448 113 L N 1.375 122.589 121.223 -0.015 0.000 2.473 113 L HA 0.142 4.482 4.340 0.001 0.000 0.268 113 L C 0.005 176.888 176.870 0.021 0.000 1.215 113 L CA -0.070 54.783 54.840 0.022 0.000 0.823 113 L CB 0.897 42.983 42.059 0.044 0.000 1.099 113 L HN -0.208 nan 8.230 nan 0.000 0.483 114 V N 2.002 121.935 119.914 0.031 0.000 2.380 114 V HA 0.305 4.425 4.120 0.001 0.000 0.286 114 V C -1.759 174.350 176.094 0.026 0.000 1.015 114 V CA -1.233 61.081 62.300 0.023 0.000 0.834 114 V CB 1.109 32.944 31.823 0.020 0.000 1.009 114 V HN 0.699 nan 8.190 nan 0.000 0.428 115 P HA 0.452 nan 4.420 nan 0.000 0.274 115 P C -2.910 174.400 177.300 0.016 0.000 1.237 115 P CA -1.683 61.426 63.100 0.015 0.000 0.793 115 P CB 0.524 32.232 31.700 0.013 0.000 0.977 116 P HA 0.114 nan 4.420 nan 0.000 0.275 116 P C -0.579 176.724 177.300 0.005 0.000 1.227 116 P CA -0.127 62.975 63.100 0.002 0.000 0.781 116 P CB 0.490 32.185 31.700 -0.007 0.000 0.906 117 V N 3.477 123.395 119.914 0.008 0.000 2.465 117 V HA 0.197 4.317 4.120 0.001 0.000 0.279 117 V C 0.585 176.679 176.094 -0.000 0.000 1.045 117 V CA -0.193 62.114 62.300 0.012 0.000 0.938 117 V CB 0.664 32.505 31.823 0.030 0.000 0.986 117 V HN 0.513 nan 8.190 nan 0.000 0.467 118 E N 3.299 123.497 120.200 -0.003 0.000 2.222 118 E HA 0.526 4.876 4.350 0.001 0.000 0.272 118 E C -0.800 175.792 176.600 -0.013 0.000 0.982 118 E CA -0.793 55.599 56.400 -0.013 0.000 0.842 118 E CB 1.887 31.577 29.700 -0.016 0.000 1.144 118 E HN 0.503 nan 8.360 nan 0.000 0.397 119 L N 1.571 122.781 121.223 -0.022 0.000 2.461 119 L HA 0.066 4.406 4.340 0.001 0.000 0.272 119 L C 1.159 178.018 176.870 -0.020 0.000 1.197 119 L CA 0.030 54.857 54.840 -0.022 0.000 0.836 119 L CB 0.602 42.640 42.059 -0.035 0.000 1.105 119 L HN 0.738 nan 8.230 nan 0.000 0.477 120 A N 2.758 125.568 122.820 -0.017 0.000 2.072 120 A HA 0.060 4.380 4.320 0.001 0.000 0.216 120 A C 0.559 178.135 177.584 -0.012 0.000 1.156 120 A CA 0.561 52.589 52.037 -0.015 0.000 0.701 120 A CB -0.165 18.824 19.000 -0.018 0.000 0.816 120 A HN 0.784 nan 8.150 nan 0.000 0.458 121 N N -0.580 118.113 118.700 -0.012 0.000 2.399 121 N HA 0.291 5.031 4.740 0.001 0.000 0.284 121 N C -2.612 172.891 175.510 -0.012 0.000 1.025 121 N CA -1.267 51.781 53.050 -0.004 0.000 0.885 121 N CB 1.825 40.316 38.487 0.006 0.000 1.339 121 N HN -0.169 nan 8.380 nan 0.000 0.487 122 P HA -0.181 nan 4.420 nan 0.000 0.216 122 P C 1.271 178.551 177.300 -0.032 0.000 1.150 122 P CA 1.096 64.176 63.100 -0.033 0.000 0.843 122 P CB 0.636 32.338 31.700 0.003 0.000 0.787 123 E N -0.290 119.946 120.200 0.060 0.000 2.118 123 E HA -0.239 4.111 4.350 0.001 0.000 0.195 123 E C 1.433 178.108 176.600 0.125 0.000 0.992 123 E CA 1.063 57.566 56.400 0.172 0.000 0.804 123 E CB -0.417 29.361 29.700 0.131 0.000 0.741 123 E HN 0.165 nan 8.360 nan 0.000 0.458 124 N N 0.741 119.459 118.700 0.029 0.000 2.519 124 N HA -0.166 4.574 4.740 0.001 0.000 0.186 124 N C 1.667 177.142 175.510 -0.059 0.000 1.062 124 N CA 0.776 53.827 53.050 0.002 0.000 0.910 124 N CB -0.156 38.333 38.487 0.003 0.000 0.958 124 N HN 0.270 nan 8.380 nan 0.000 0.445 125 Q N 0.350 120.046 119.800 -0.172 0.000 2.119 125 Q HA 0.004 4.344 4.340 0.001 0.000 0.201 125 Q C 1.508 177.332 176.000 -0.293 0.000 0.972 125 Q CA 1.361 56.993 55.803 -0.286 0.000 0.847 125 Q CB -0.375 28.089 28.738 -0.456 0.000 0.903 125 Q HN 0.353 nan 8.270 nan 0.000 0.433 126 F N -0.013 119.916 119.950 -0.036 0.000 2.186 126 F HA -0.059 4.468 4.527 0.001 0.000 0.299 126 F C 2.234 177.986 175.800 -0.082 0.000 1.090 126 F CA 1.124 59.096 58.000 -0.047 0.000 1.307 126 F CB -0.088 38.880 39.000 -0.052 0.000 1.019 126 F HN 0.044 nan 8.300 nan 0.000 0.489 127 R N -0.123 120.393 120.500 0.026 0.000 2.115 127 R HA -0.077 4.263 4.340 0.001 0.000 0.230 127 R C 2.102 178.410 176.300 0.013 0.000 1.111 127 R CA 1.094 57.136 56.100 -0.097 0.000 0.976 127 R CB -0.727 29.513 30.300 -0.100 0.000 0.870 127 R HN 0.202 nan 8.270 nan 0.000 0.445 128 V N 1.649 121.561 119.914 -0.003 0.000 2.358 128 V HA -0.216 3.904 4.120 0.001 0.000 0.246 128 V C 1.620 177.713 176.094 -0.002 0.000 1.047 128 V CA 1.852 64.147 62.300 -0.008 0.000 1.035 128 V CB -0.372 31.426 31.823 -0.042 0.000 0.658 128 V HN 0.228 nan 8.190 nan 0.000 0.452 129 D N -0.995 119.408 120.400 0.006 0.000 2.123 129 D HA -0.213 4.427 4.640 0.001 0.000 0.196 129 D C 1.904 178.227 176.300 0.038 0.000 0.992 129 D CA 1.627 55.639 54.000 0.021 0.000 0.833 129 D CB -0.261 40.574 40.800 0.058 0.000 0.954 129 D HN 0.588 nan 8.370 nan 0.000 0.455 130 Y N 1.575 121.858 120.300 -0.029 0.000 2.114 130 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 130 Y C 2.176 178.080 175.900 0.007 0.000 1.143 130 Y CA 1.341 59.434 58.100 -0.010 0.000 1.135 130 Y CB -0.235 38.179 38.460 -0.076 0.000 0.980 130 Y HN -0.141 nan 8.280 nan 0.000 0.499 131 I N 0.513 121.064 120.570 -0.030 0.000 2.163 131 I HA -0.320 3.850 4.170 0.001 0.000 0.243 131 I C 2.421 178.428 176.117 -0.183 0.000 1.085 131 I CA 1.553 62.788 61.300 -0.108 0.000 1.347 131 I CB -1.538 36.473 38.000 0.020 0.000 1.044 131 I HN 0.372 nan 8.210 nan 0.000 0.408 132 L N 0.814 121.965 121.223 -0.120 0.000 2.191 132 L HA -0.169 4.171 4.340 0.001 0.000 0.212 132 L C 2.666 179.450 176.870 -0.144 0.000 1.103 132 L CA 1.503 56.276 54.840 -0.113 0.000 0.769 132 L CB -0.753 41.262 42.059 -0.073 0.000 0.908 132 L HN 0.349 nan 8.230 nan 0.000 0.438 133 S N -0.203 115.389 115.700 -0.180 0.000 2.461 133 S HA -0.074 4.396 4.470 0.001 0.000 0.228 133 S C 1.642 176.104 174.600 -0.229 0.000 1.005 133 S CA 0.764 58.861 58.200 -0.171 0.000 0.942 133 S CB -0.320 62.800 63.200 -0.133 0.000 0.776 133 S HN 0.349 nan 8.310 nan 0.000 0.514 134 V N -1.819 117.876 119.914 -0.365 0.000 3.621 134 V HA 0.356 4.476 4.120 0.001 0.000 0.285 134 V C 2.048 177.881 176.094 -0.435 0.000 1.346 134 V CA 0.511 62.554 62.300 -0.429 0.000 1.104 134 V CB -0.634 30.782 31.823 -0.679 0.000 0.913 134 V HN 0.434 nan 8.190 nan 0.000 0.432 135 M N 1.819 121.234 119.600 -0.310 0.000 2.110 135 M HA -0.220 4.260 4.480 0.001 0.000 0.257 135 M C 1.661 177.845 176.300 -0.193 0.000 1.071 135 M CA 2.490 57.649 55.300 -0.235 0.000 1.096 135 M CB -0.259 32.252 32.600 -0.147 0.000 1.300 135 M HN 0.470 nan 8.290 nan 0.000 0.411 136 N N 0.300 118.914 118.700 -0.144 0.000 2.398 136 N HA 0.086 4.826 4.740 0.001 0.000 0.188 136 N C -0.385 175.071 175.510 -0.089 0.000 1.122 136 N CA 0.117 53.108 53.050 -0.098 0.000 0.866 136 N CB -0.141 38.307 38.487 -0.066 0.000 0.970 136 N HN 0.175 nan 8.380 nan 0.000 0.462 137 V N 3.154 122.994 119.914 -0.124 0.000 2.557 137 V HA -0.038 4.082 4.120 0.001 0.000 0.301 137 V C -1.003 175.069 176.094 -0.035 0.000 1.026 137 V CA -0.652 61.609 62.300 -0.064 0.000 1.137 137 V CB 0.453 32.258 31.823 -0.030 0.000 0.917 137 V HN 0.104 nan 8.190 nan 0.000 0.484 138 P HA -0.065 nan 4.420 nan 0.000 0.201 138 P C 0.045 177.364 177.300 0.032 0.000 0.995 138 P CA 0.635 63.740 63.100 0.008 0.000 0.866 138 P CB 0.091 31.797 31.700 0.009 0.000 0.652 139 D N 0.003 120.425 120.400 0.038 0.000 2.435 139 D HA 0.126 4.766 4.640 0.001 0.000 0.230 139 D C -0.380 175.953 176.300 0.055 0.000 1.215 139 D CA -0.104 53.927 54.000 0.051 0.000 0.947 139 D CB -0.963 39.855 40.800 0.030 0.000 1.048 139 D HN -0.035 nan 8.370 nan 0.000 0.512 140 F N 3.135 123.004 119.950 -0.134 0.000 2.456 140 F HA 0.024 4.551 4.527 0.001 0.000 0.358 140 F C 1.685 177.372 175.800 -0.189 0.000 1.095 140 F CA -0.923 56.902 58.000 -0.291 0.000 1.216 140 F CB 0.876 39.495 39.000 -0.635 0.000 1.125 140 F HN 0.227 nan 8.300 nan 0.000 0.549 141 D N 4.375 124.293 120.400 -0.802 0.000 2.347 141 D HA -0.156 4.485 4.640 0.001 0.000 0.215 141 D C 0.531 176.588 176.300 -0.405 0.000 0.976 141 D CA 0.257 53.975 54.000 -0.471 0.000 0.884 141 D CB -0.421 40.169 40.800 -0.349 0.000 0.915 141 D HN 0.586 nan 8.370 nan 0.000 0.526 142 F N 0.412 119.725 119.950 -1.061 0.000 2.891 142 F HA -0.173 4.355 4.527 0.001 0.000 0.272 142 F C -1.831 173.851 175.800 -0.196 0.000 1.004 142 F CA -0.209 57.450 58.000 -0.567 0.000 0.938 142 F CB -1.871 36.988 39.000 -0.235 0.000 0.939 142 F HN 0.133 nan 8.300 nan 0.000 0.833 143 P HA 0.011 nan 4.420 nan 0.000 0.270 143 P C -1.726 175.707 177.300 0.222 0.000 1.223 143 P CA -0.918 62.214 63.100 0.052 0.000 0.785 143 P CB 0.592 32.294 31.700 0.003 0.000 0.923 144 P HA -0.159 nan 4.420 nan 0.000 0.221 144 P C 0.998 178.383 177.300 0.142 0.000 1.145 144 P CA 1.422 64.678 63.100 0.260 0.000 0.795 144 P CB 0.125 31.893 31.700 0.113 0.000 0.775 145 E N -0.367 119.833 120.200 -0.001 0.000 2.077 145 E HA -0.161 4.189 4.350 0.001 0.000 0.193 145 E C 1.813 178.159 176.600 -0.424 0.000 0.989 145 E CA 0.889 57.107 56.400 -0.304 0.000 0.800 145 E CB -1.181 28.323 29.700 -0.326 0.000 0.746 145 E HN 0.223 nan 8.360 nan 0.000 0.452 146 F N 0.361 120.210 119.950 -0.168 0.000 2.091 146 F HA -0.322 4.206 4.527 0.001 0.000 0.299 146 F C 1.711 177.469 175.800 -0.070 0.000 1.103 146 F CA 1.656 59.651 58.000 -0.007 0.000 1.228 146 F CB -0.391 38.668 39.000 0.099 0.000 0.984 146 F HN 0.050 nan 8.300 nan 0.000 0.477 147 Y N 0.605 120.926 120.300 0.035 0.000 2.242 147 Y HA -0.159 4.392 4.550 0.000 0.000 0.291 147 Y C 2.475 178.287 175.900 -0.147 0.000 1.137 147 Y CA 1.635 59.689 58.100 -0.077 0.000 1.181 147 Y CB -0.790 37.710 38.460 0.067 0.000 0.989 147 Y HN 0.160 nan 8.280 nan 0.000 0.527 148 E N -0.762 119.428 120.200 -0.017 0.000 2.110 148 E HA -0.209 4.142 4.350 0.001 0.000 0.193 148 E C 1.830 178.411 176.600 -0.032 0.000 0.988 148 E CA 1.276 57.639 56.400 -0.062 0.000 0.804 148 E CB -0.188 29.430 29.700 -0.136 0.000 0.745 148 E HN 0.587 nan 8.360 nan 0.000 0.458 149 H N 0.316 119.304 119.070 -0.136 0.000 2.333 149 H HA 0.037 4.593 4.556 0.000 0.000 0.302 149 H C 2.138 177.392 175.328 -0.124 0.000 1.075 149 H CA 1.244 57.209 56.048 -0.138 0.000 1.348 149 H CB -0.639 29.006 29.762 -0.195 0.000 1.393 149 H HN 0.196 nan 8.280 nan 0.000 0.509 150 A N 1.309 124.041 122.820 -0.148 0.000 1.865 150 A HA -0.240 4.081 4.320 0.001 0.000 0.217 150 A C 2.386 179.975 177.584 0.008 0.000 1.191 150 A CA 2.308 54.239 52.037 -0.177 0.000 0.623 150 A CB -0.380 18.353 19.000 -0.445 0.000 0.826 150 A HN 0.316 nan 8.150 nan 0.000 0.444 151 K N 0.194 120.611 120.400 0.029 0.000 2.063 151 K HA -0.042 4.279 4.320 0.001 0.000 0.208 151 K C 1.984 178.666 176.600 0.136 0.000 1.048 151 K CA 1.857 58.209 56.287 0.108 0.000 0.928 151 K CB -0.644 31.904 32.500 0.080 0.000 0.713 151 K HN 0.338 nan 8.250 nan 0.000 0.442 152 A N 0.680 123.559 122.820 0.099 0.000 1.877 152 A HA -0.106 4.214 4.320 0.001 0.000 0.216 152 A C 2.286 179.924 177.584 0.091 0.000 1.186 152 A CA 1.709 53.799 52.037 0.088 0.000 0.620 152 A CB -0.777 18.277 19.000 0.090 0.000 0.822 152 A HN 0.333 nan 8.150 nan 0.000 0.443 153 L N -1.725 119.560 121.223 0.105 0.000 2.046 153 L HA -0.203 4.137 4.340 0.001 0.000 0.208 153 L C 2.582 179.552 176.870 0.167 0.000 1.077 153 L CA 1.401 56.307 54.840 0.109 0.000 0.747 153 L CB -0.434 41.687 42.059 0.102 0.000 0.896 153 L HN 0.804 nan 8.230 nan 0.000 0.432 154 W N 1.233 122.525 121.300 -0.014 0.000 2.525 154 W HA -0.136 4.524 4.660 -0.001 0.000 0.259 154 W C 1.538 178.046 176.519 -0.019 0.000 1.253 154 W CA 0.994 58.325 57.345 -0.024 0.000 1.262 154 W CB 0.204 29.640 29.460 -0.039 0.000 1.122 154 W HN 0.278 nan 8.180 nan 0.000 0.607 155 E N -0.179 120.009 120.200 -0.019 0.000 2.447 155 E HA -0.078 4.273 4.350 0.001 0.000 0.195 155 E C 0.424 176.956 176.600 -0.112 0.000 1.028 155 E CA -0.091 56.236 56.400 -0.123 0.000 0.876 155 E CB -0.075 29.608 29.700 -0.027 0.000 0.885 155 E HN 0.010 nan 8.360 nan 0.000 0.500 156 D N 1.636 121.997 120.400 -0.064 0.000 2.371 156 D HA -0.056 4.584 4.640 0.001 0.000 0.256 156 D C 0.809 177.060 176.300 -0.082 0.000 1.193 156 D CA 0.200 54.172 54.000 -0.047 0.000 0.881 156 D CB 0.974 41.768 40.800 -0.010 0.000 1.143 156 D HN -0.046 nan 8.370 nan 0.000 0.473 157 E N 2.760 122.915 120.200 -0.075 0.000 2.267 157 E HA -0.129 4.221 4.350 0.001 0.000 0.197 157 E C 1.737 178.310 176.600 -0.045 0.000 0.998 157 E CA 0.715 57.069 56.400 -0.076 0.000 0.830 157 E CB -0.067 29.599 29.700 -0.057 0.000 0.751 157 E HN 0.747 nan 8.360 nan 0.000 0.491 158 G N 0.902 109.687 108.800 -0.025 0.000 2.404 158 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 158 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 158 G C 1.820 176.730 174.900 0.017 0.000 1.174 158 G CA 0.686 45.784 45.100 -0.004 0.000 0.780 158 G HN 0.194 nan 8.290 nan 0.000 0.537 159 V N 0.591 120.515 119.914 0.018 0.000 2.490 159 V HA -0.157 3.963 4.120 0.001 0.000 0.250 159 V C 2.926 179.070 176.094 0.084 0.000 1.061 159 V CA 1.893 64.233 62.300 0.068 0.000 1.064 159 V CB -0.425 31.450 31.823 0.086 0.000 0.670 159 V HN 0.312 nan 8.190 nan 0.000 0.461 160 R N -0.170 120.310 120.500 -0.033 0.000 2.090 160 R HA -0.031 4.309 4.340 0.001 0.000 0.228 160 R C 2.432 178.782 176.300 0.083 0.000 1.110 160 R CA 1.264 57.329 56.100 -0.058 0.000 0.973 160 R CB -0.480 29.683 30.300 -0.229 0.000 0.869 160 R HN 0.528 nan 8.270 nan 0.000 0.440 161 A N 0.458 123.307 122.820 0.048 0.000 1.933 161 A HA -0.212 4.108 4.320 0.001 0.000 0.218 161 A C 2.324 179.967 177.584 0.098 0.000 1.175 161 A CA 1.501 53.572 52.037 0.056 0.000 0.628 161 A CB -0.937 18.082 19.000 0.032 0.000 0.814 161 A HN 0.545 nan 8.150 nan 0.000 0.444 162 C N -1.729 117.652 119.300 0.136 0.000 2.432 162 C HA -0.064 4.396 4.460 0.001 0.000 0.280 162 C C 2.423 177.599 174.990 0.310 0.000 1.353 162 C CA 1.085 60.223 59.018 0.200 0.000 1.766 162 C CB -1.466 26.376 27.740 0.170 0.000 1.924 162 C HN 0.692 nan 8.230 nan 0.000 0.509 163 Y N 1.743 122.156 120.300 0.188 0.000 2.242 163 Y HA -0.013 4.536 4.550 -0.000 0.000 0.291 163 Y C 2.329 178.296 175.900 0.112 0.000 1.137 163 Y CA 1.955 60.184 58.100 0.216 0.000 1.181 163 Y CB -0.503 38.105 38.460 0.248 0.000 0.989 163 Y HN 0.294 nan 8.280 nan 0.000 0.527 164 E N 0.529 120.674 120.200 -0.092 0.000 2.265 164 E HA -0.143 4.208 4.350 0.001 0.000 0.196 164 E C 1.408 177.906 176.600 -0.170 0.000 0.996 164 E CA 0.897 57.187 56.400 -0.183 0.000 0.832 164 E CB -0.124 29.554 29.700 -0.037 0.000 0.756 164 E HN 0.565 nan 8.360 nan 0.000 0.491 165 R N 0.396 120.845 120.500 -0.084 0.000 2.466 165 R HA 0.086 4.426 4.340 0.001 0.000 0.279 165 R C 1.861 178.038 176.300 -0.205 0.000 0.976 165 R CA 0.248 56.314 56.100 -0.056 0.000 1.081 165 R CB 0.215 30.559 30.300 0.072 0.000 1.215 165 R HN 0.033 nan 8.270 nan 0.000 0.546 166 S N 1.188 116.615 115.700 -0.455 0.000 2.469 166 S HA -0.175 4.295 4.470 0.001 0.000 0.238 166 S C 1.640 175.759 174.600 -0.801 0.000 0.998 166 S CA 1.182 58.761 58.200 -1.035 0.000 0.957 166 S CB -0.317 62.457 63.200 -0.710 0.000 0.764 166 S HN 0.458 nan 8.310 nan 0.000 0.514 167 N N 1.770 120.208 118.700 -0.437 0.000 2.459 167 N HA -0.127 4.613 4.740 0.001 0.000 0.181 167 N C 0.937 176.330 175.510 -0.195 0.000 1.046 167 N CA 0.930 53.803 53.050 -0.296 0.000 0.904 167 N CB -0.441 37.895 38.487 -0.251 0.000 0.964 167 N HN 0.619 nan 8.380 nan 0.000 0.444 168 E N -0.559 119.538 120.200 -0.172 0.000 2.502 168 E HA 0.023 4.373 4.350 0.001 0.000 0.194 168 E C -0.369 176.318 176.600 0.145 0.000 1.062 168 E CA 0.180 56.593 56.400 0.021 0.000 0.867 168 E CB -0.054 29.707 29.700 0.102 0.000 0.888 168 E HN 0.653 nan 8.360 nan 0.000 0.510 169 Y N -2.989 117.317 120.300 0.010 0.000 2.900 169 Y HA 0.414 4.965 4.550 0.002 0.000 0.318 169 Y C -1.019 174.893 175.900 0.020 0.000 1.457 169 Y CA -1.544 56.568 58.100 0.019 0.000 1.082 169 Y CB 0.666 39.142 38.460 0.027 0.000 1.419 169 Y HN -0.393 nan 8.280 nan 0.000 0.459 170 Q N 2.012 121.983 119.800 0.285 0.000 2.430 170 Q HA 0.462 4.802 4.340 0.001 0.000 0.245 170 Q C -1.703 174.418 176.000 0.200 0.000 1.021 170 Q CA -0.324 55.572 55.803 0.154 0.000 0.867 170 Q CB 1.799 30.611 28.738 0.124 0.000 1.210 170 Q HN 0.695 nan 8.270 nan 0.000 0.487 171 L N 3.588 124.865 121.223 0.090 0.000 2.386 171 L HA 0.512 4.853 4.340 0.001 0.000 0.271 171 L C -0.332 176.591 176.870 0.088 0.000 0.993 171 L CA -0.828 54.092 54.840 0.134 0.000 0.819 171 L CB 1.542 43.680 42.059 0.131 0.000 1.294 171 L HN 0.556 nan 8.230 nan 0.000 0.414 172 I N -0.045 120.594 120.570 0.114 0.000 2.836 172 I HA 0.170 4.341 4.170 0.001 0.000 0.285 172 I C 0.205 176.375 176.117 0.087 0.000 1.174 172 I CA -0.060 61.296 61.300 0.095 0.000 1.405 172 I CB 0.479 38.545 38.000 0.111 0.000 1.385 172 I HN 0.680 nan 8.210 nan 0.000 0.594 173 D N 2.589 123.022 120.400 0.055 0.000 2.144 173 D HA -0.152 4.488 4.640 0.001 0.000 0.199 173 D C 1.784 178.097 176.300 0.022 0.000 0.984 173 D CA 1.844 55.864 54.000 0.034 0.000 0.834 173 D CB -0.176 40.626 40.800 0.002 0.000 0.955 173 D HN 0.852 nan 8.370 nan 0.000 0.465 174 C N -0.164 119.137 119.300 0.003 0.000 2.551 174 C HA 0.628 5.089 4.460 0.001 0.000 0.284 174 C C 2.439 177.407 174.990 -0.038 0.000 1.329 174 C CA -0.615 58.344 59.018 -0.098 0.000 1.683 174 C CB -1.281 26.370 27.740 -0.147 0.000 1.730 174 C HN 0.191 nan 8.230 nan 0.000 0.591 175 A N 1.242 124.091 122.820 0.048 0.000 1.865 175 A HA -0.270 4.051 4.320 0.001 0.000 0.217 175 A C 2.439 179.899 177.584 -0.207 0.000 1.191 175 A CA 2.113 54.153 52.037 0.006 0.000 0.623 175 A CB -0.855 18.219 19.000 0.122 0.000 0.826 175 A HN 0.717 nan 8.150 nan 0.000 0.444 176 Q N -2.308 117.407 119.800 -0.142 0.000 2.123 176 Q HA -0.192 4.148 4.340 0.001 0.000 0.199 176 Q C 1.941 177.854 176.000 -0.146 0.000 0.966 176 Q CA 1.623 57.296 55.803 -0.216 0.000 0.845 176 Q CB -0.270 28.506 28.738 0.063 0.000 0.907 176 Q HN 0.771 nan 8.270 nan 0.000 0.439 177 Y N -0.053 120.110 120.300 -0.227 0.000 2.165 177 Y HA -0.246 4.303 4.550 -0.000 0.000 0.286 177 Y C 1.445 177.180 175.900 -0.275 0.000 1.155 177 Y CA 2.001 59.929 58.100 -0.287 0.000 1.164 177 Y CB -0.319 37.872 38.460 -0.449 0.000 0.978 177 Y HN 0.130 nan 8.280 nan 0.000 0.513 178 F N -0.972 118.946 119.950 -0.053 0.000 2.234 178 F HA -0.113 4.416 4.527 0.003 0.000 0.296 178 F C 2.093 177.726 175.800 -0.278 0.000 1.089 178 F CA 0.389 58.306 58.000 -0.138 0.000 1.343 178 F CB -0.266 38.725 39.000 -0.015 0.000 1.040 178 F HN -0.047 nan 8.300 nan 0.000 0.498 179 L N -0.116 120.928 121.223 -0.297 0.000 2.265 179 L HA -0.215 4.125 4.340 0.001 0.000 0.215 179 L C 1.200 177.758 176.870 -0.519 0.000 1.117 179 L CA 0.941 55.370 54.840 -0.684 0.000 0.782 179 L CB -0.434 40.625 42.059 -1.667 0.000 0.914 179 L HN 0.081 nan 8.230 nan 0.000 0.441 180 D N -0.336 119.895 120.400 -0.282 0.000 2.349 180 D HA -0.023 4.617 4.640 0.001 0.000 0.215 180 D C 1.218 177.465 176.300 -0.089 0.000 1.016 180 D CA 0.754 54.722 54.000 -0.054 0.000 0.870 180 D CB 0.277 41.074 40.800 -0.004 0.000 0.917 180 D HN 0.252 nan 8.370 nan 0.000 0.524 181 K N 0.013 120.335 120.400 -0.130 0.000 2.564 181 K HA 0.287 4.607 4.320 0.001 0.000 0.205 181 K C 1.396 177.935 176.600 -0.102 0.000 1.053 181 K CA -0.145 56.074 56.287 -0.113 0.000 1.072 181 K CB 1.110 33.528 32.500 -0.136 0.000 0.822 181 K HN 0.020 nan 8.250 nan 0.000 0.497 182 I N 1.455 121.981 120.570 -0.072 0.000 2.194 182 I HA -0.327 3.844 4.170 0.001 0.000 0.246 182 I C 1.354 177.393 176.117 -0.130 0.000 1.093 182 I CA 1.420 62.693 61.300 -0.046 0.000 1.355 182 I CB -0.041 37.981 38.000 0.036 0.000 1.046 182 I HN 0.205 nan 8.210 nan 0.000 0.413 183 D N 0.122 120.463 120.400 -0.098 0.000 2.309 183 D HA -0.104 4.536 4.640 0.001 0.000 0.212 183 D C 2.161 178.369 176.300 -0.154 0.000 0.968 183 D CA 0.948 54.879 54.000 -0.115 0.000 0.882 183 D CB 0.062 40.827 40.800 -0.058 0.000 0.918 183 D HN 0.217 nan 8.370 nan 0.000 0.503 184 V N 0.513 120.326 119.914 -0.168 0.000 2.500 184 V HA -0.050 4.071 4.120 0.001 0.000 0.243 184 V C 2.408 178.257 176.094 -0.408 0.000 1.039 184 V CA 0.539 62.744 62.300 -0.158 0.000 1.053 184 V CB -0.031 31.755 31.823 -0.061 0.000 0.695 184 V HN 0.125 nan 8.190 nan 0.000 0.463 185 I N 1.261 121.446 120.570 -0.641 0.000 2.394 185 I HA -0.219 3.951 4.170 0.001 0.000 0.251 185 I C 2.543 178.186 176.117 -0.789 0.000 1.136 185 I CA 1.574 62.205 61.300 -1.114 0.000 1.425 185 I CB -0.452 37.119 38.000 -0.716 0.000 1.079 185 I HN 0.423 nan 8.210 nan 0.000 0.425 186 K N 0.612 120.567 120.400 -0.743 0.000 2.211 186 K HA -0.093 4.227 4.320 0.001 0.000 0.203 186 K C 0.717 177.026 176.600 -0.484 0.000 1.050 186 K CA 0.561 56.245 56.287 -1.005 0.000 0.945 186 K CB -0.242 31.530 32.500 -1.214 0.000 0.732 186 K HN 0.214 nan 8.250 nan 0.000 0.451 187 Q N 1.866 121.491 119.800 -0.292 0.000 2.386 187 Q HA -0.064 4.277 4.340 0.001 0.000 0.282 187 Q C 0.061 176.031 176.000 -0.051 0.000 1.050 187 Q CA 0.729 56.459 55.803 -0.122 0.000 0.918 187 Q CB 0.817 29.529 28.738 -0.043 0.000 1.266 187 Q HN 0.280 nan 8.270 nan 0.000 0.423 188 D N 0.854 121.237 120.400 -0.028 0.000 2.117 188 D HA -0.152 4.488 4.640 0.001 0.000 0.198 188 D C 0.309 176.621 176.300 0.020 0.000 0.982 188 D CA 1.444 55.442 54.000 -0.003 0.000 0.828 188 D CB 0.103 40.898 40.800 -0.008 0.000 0.967 188 D HN 0.592 nan 8.370 nan 0.000 0.464 189 D N -0.458 119.954 120.400 0.020 0.000 2.519 189 D HA -0.079 4.561 4.640 0.001 0.000 0.238 189 D C -0.298 176.027 176.300 0.041 0.000 1.192 189 D CA -0.531 53.478 54.000 0.016 0.000 0.835 189 D CB -1.117 39.683 40.800 0.000 0.000 0.975 189 D HN 0.218 nan 8.370 nan 0.000 0.490 190 Y N 1.008 121.269 120.300 -0.064 0.000 2.465 190 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 190 Y C -0.780 175.089 175.900 -0.052 0.000 1.102 190 Y CA -0.796 57.265 58.100 -0.065 0.000 1.358 190 Y CB 0.761 39.167 38.460 -0.091 0.000 1.213 190 Y HN -0.112 nan 8.280 nan 0.000 0.525 191 V N 9.427 128.966 119.914 -0.624 0.000 2.376 191 V HA 0.310 4.430 4.120 0.001 0.000 0.287 191 V C -2.245 173.388 176.094 -0.768 0.000 1.015 191 V CA -2.065 59.881 62.300 -0.591 0.000 0.834 191 V CB 1.295 32.964 31.823 -0.257 0.000 1.001 191 V HN 0.746 nan 8.190 nan 0.000 0.428 192 P HA 0.113 nan 4.420 nan 0.000 0.262 192 P C 0.312 177.521 177.300 -0.151 0.000 1.199 192 P CA 0.368 63.222 63.100 -0.410 0.000 0.763 192 P CB 0.405 31.974 31.700 -0.219 0.000 0.790 193 S N 1.974 117.666 115.700 -0.014 0.000 2.617 193 S HA 0.099 4.570 4.470 0.001 0.000 0.259 193 S C 0.948 175.564 174.600 0.026 0.000 1.301 193 S CA -0.214 57.997 58.200 0.019 0.000 0.984 193 S CB 0.497 63.745 63.200 0.081 0.000 0.954 193 S HN 0.294 nan 8.310 nan 0.000 0.572 194 D N 0.214 120.617 120.400 0.007 0.000 2.117 194 D HA -0.081 4.560 4.640 0.001 0.000 0.197 194 D C 1.970 178.265 176.300 -0.008 0.000 0.987 194 D CA 1.447 55.439 54.000 -0.014 0.000 0.829 194 D CB -0.440 40.340 40.800 -0.033 0.000 0.961 194 D HN 0.688 nan 8.370 nan 0.000 0.460 195 Q N 0.670 120.479 119.800 0.014 0.000 2.170 195 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 195 Q C 1.186 177.163 176.000 -0.038 0.000 0.976 195 Q CA 1.342 57.125 55.803 -0.033 0.000 0.858 195 Q CB -0.102 28.646 28.738 0.017 0.000 0.907 195 Q HN 0.138 nan 8.270 nan 0.000 0.433 196 D N -0.378 120.122 120.400 0.166 0.000 2.117 196 D HA -0.128 4.513 4.640 0.001 0.000 0.197 196 D C 1.696 178.144 176.300 0.247 0.000 0.987 196 D CA 1.063 55.282 54.000 0.364 0.000 0.829 196 D CB -0.083 40.974 40.800 0.427 0.000 0.961 196 D HN 0.329 nan 8.370 nan 0.000 0.460 197 L N 0.078 121.366 121.223 0.107 0.000 2.217 197 L HA -0.047 4.294 4.340 0.001 0.000 0.211 197 L C 2.377 179.257 176.870 0.016 0.000 1.107 197 L CA 0.386 55.259 54.840 0.055 0.000 0.783 197 L CB -0.209 41.851 42.059 0.002 0.000 0.919 197 L HN 0.022 nan 8.230 nan 0.000 0.442 198 L N -0.748 120.456 121.223 -0.032 0.000 2.240 198 L HA -0.067 4.274 4.340 0.001 0.000 0.211 198 L C 2.667 179.475 176.870 -0.104 0.000 1.106 198 L CA 0.579 55.371 54.840 -0.080 0.000 0.793 198 L CB -0.293 41.696 42.059 -0.116 0.000 0.927 198 L HN 0.214 nan 8.230 nan 0.000 0.446 199 R N -0.623 119.792 120.500 -0.142 0.000 2.173 199 R HA 0.064 4.405 4.340 0.001 0.000 0.208 199 R C 0.839 177.166 176.300 0.046 0.000 1.035 199 R CA 0.073 56.043 56.100 -0.216 0.000 1.004 199 R CB -0.839 29.056 30.300 -0.674 0.000 0.917 199 R HN 0.274 nan 8.270 nan 0.000 0.462 200 C N 3.369 122.808 119.300 0.232 0.000 2.563 200 C HA 0.067 4.528 4.460 0.001 0.000 0.411 200 C C 0.842 175.919 174.990 0.145 0.000 1.386 200 C CA -0.245 58.941 59.018 0.281 0.000 1.703 200 C CB -0.429 27.415 27.740 0.174 0.000 2.596 200 C HN 0.234 nan 8.230 nan 0.000 0.605 201 R N 4.781 125.371 120.500 0.151 0.000 2.393 201 R HA 0.684 5.025 4.340 0.001 0.000 0.315 201 R C -1.762 174.587 176.300 0.081 0.000 0.952 201 R CA -0.286 55.873 56.100 0.097 0.000 0.842 201 R CB 1.390 31.749 30.300 0.099 0.000 1.163 201 R HN 0.665 nan 8.270 nan 0.000 0.450 202 V N 6.035 125.987 119.914 0.063 0.000 2.623 202 V HA 0.315 4.436 4.120 0.001 0.000 0.304 202 V C 0.151 176.285 176.094 0.068 0.000 1.054 202 V CA -0.972 61.362 62.300 0.057 0.000 0.882 202 V CB 2.111 33.956 31.823 0.036 0.000 1.002 202 V HN 0.721 nan 8.190 nan 0.000 0.424 203 L N 3.978 125.247 121.223 0.076 0.000 2.499 203 L HA 0.276 4.617 4.340 0.001 0.000 0.273 203 L C 0.451 177.396 176.870 0.125 0.000 1.195 203 L CA 0.662 55.557 54.840 0.092 0.000 0.882 203 L CB 0.938 43.047 42.059 0.083 0.000 1.133 203 L HN 0.787 nan 8.230 nan 0.000 0.483 204 T N 3.552 118.196 114.554 0.149 0.000 2.743 204 T HA 0.292 4.643 4.350 0.001 0.000 0.293 204 T C -0.236 174.574 174.700 0.183 0.000 0.945 204 T CA -0.310 61.925 62.100 0.224 0.000 1.030 204 T CB 0.745 69.746 68.868 0.222 0.000 0.912 204 T HN 0.612 nan 8.240 nan 0.000 0.483 205 S N 2.481 118.306 115.700 0.209 0.000 2.774 205 S HA 0.763 5.233 4.470 0.001 0.000 0.297 205 S C 0.408 174.994 174.600 -0.023 0.000 1.143 205 S CA -0.238 58.020 58.200 0.097 0.000 1.090 205 S CB 1.074 64.334 63.200 0.100 0.000 1.019 205 S HN 1.271 nan 8.310 nan 0.000 0.482 206 G N 2.689 111.403 108.800 -0.145 0.000 2.422 206 G HA2 -0.052 3.908 3.960 0.001 0.000 0.607 206 G HA3 -0.052 3.908 3.960 0.001 0.000 0.607 206 G C -1.303 173.271 174.900 -0.543 0.000 1.270 206 G CA -0.959 43.949 45.100 -0.320 0.000 0.992 206 G HN 0.669 nan 8.290 nan 0.000 0.499 207 I N -0.115 120.098 120.570 -0.596 0.000 2.493 207 I HA 0.692 4.863 4.170 0.001 0.000 0.298 207 I C -0.564 175.152 176.117 -0.667 0.000 0.998 207 I CA -0.677 60.358 61.300 -0.442 0.000 1.137 207 I CB 1.701 39.647 38.000 -0.090 0.000 1.310 207 I HN 0.372 nan 8.210 nan 0.000 0.445 208 F N 2.898 122.906 119.950 0.095 0.000 2.557 208 F HA 0.358 4.885 4.527 0.000 0.000 0.316 208 F C -0.008 175.771 175.800 -0.036 0.000 1.141 208 F CA -0.722 57.297 58.000 0.032 0.000 0.922 208 F CB 1.848 40.857 39.000 0.015 0.000 1.194 208 F HN 0.421 nan 8.300 nan 0.000 0.443 209 E N 2.095 122.333 120.200 0.063 0.000 2.156 209 E HA 0.439 4.790 4.350 0.001 0.000 0.279 209 E C -1.213 175.295 176.600 -0.152 0.000 0.965 209 E CA -0.420 55.834 56.400 -0.243 0.000 0.789 209 E CB 1.350 30.835 29.700 -0.357 0.000 1.098 209 E HN 0.549 nan 8.360 nan 0.000 0.397 210 T N 5.062 119.520 114.554 -0.160 0.000 2.833 210 T HA 0.312 4.662 4.350 0.001 0.000 0.297 210 T C -0.756 173.937 174.700 -0.012 0.000 1.015 210 T CA -0.775 61.295 62.100 -0.049 0.000 0.963 210 T CB 0.852 69.729 68.868 0.015 0.000 0.955 210 T HN 0.324 nan 8.240 nan 0.000 0.449 211 K N 3.229 123.592 120.400 -0.062 0.000 2.156 211 K HA 0.752 5.072 4.320 0.001 0.000 0.271 211 K C -0.649 176.044 176.600 0.156 0.000 0.995 211 K CA -0.739 55.485 56.287 -0.105 0.000 0.890 211 K CB 1.103 33.418 32.500 -0.309 0.000 1.073 211 K HN 0.631 nan 8.250 nan 0.000 0.454 212 F N -1.479 118.482 119.950 0.019 0.000 2.741 212 F HA 0.431 4.958 4.527 0.001 0.000 0.313 212 F C -1.561 174.333 175.800 0.157 0.000 1.153 212 F CA -1.192 56.851 58.000 0.073 0.000 0.931 212 F CB 1.394 40.431 39.000 0.061 0.000 1.335 212 F HN 0.293 nan 8.300 nan 0.000 0.460 213 Q N 1.116 121.101 119.800 0.307 0.000 2.375 213 Q HA 0.746 5.087 4.340 0.001 0.000 0.271 213 Q C -1.768 174.408 176.000 0.295 0.000 1.074 213 Q CA -1.320 54.603 55.803 0.199 0.000 0.808 213 Q CB 3.424 32.228 28.738 0.111 0.000 1.327 213 Q HN 0.626 nan 8.270 nan 0.000 0.441 214 V N 2.294 122.366 119.914 0.262 0.000 2.445 214 V HA 0.185 4.305 4.120 0.001 0.000 0.283 214 V C -0.945 175.254 176.094 0.174 0.000 1.014 214 V CA -0.746 61.690 62.300 0.227 0.000 0.852 214 V CB 1.359 33.307 31.823 0.208 0.000 1.021 214 V HN 0.868 nan 8.190 nan 0.000 0.435 215 D N 3.686 124.166 120.400 0.133 0.000 2.739 215 D HA -0.175 4.465 4.640 0.001 0.000 0.240 215 D C 0.882 177.208 176.300 0.044 0.000 1.114 215 D CA 1.105 55.157 54.000 0.086 0.000 0.695 215 D CB -0.766 40.085 40.800 0.085 0.000 1.078 215 D HN 0.954 nan 8.370 nan 0.000 0.434 216 K N -3.009 117.413 120.400 0.037 0.000 3.349 216 K HA -0.241 4.079 4.320 0.001 0.000 0.310 216 K C -0.116 176.446 176.600 -0.063 0.000 1.267 216 K CA 1.117 57.401 56.287 -0.005 0.000 0.920 216 K CB -1.101 31.395 32.500 -0.008 0.000 1.240 216 K HN 0.285 nan 8.250 nan 0.000 0.453 217 V N 2.304 122.167 119.914 -0.084 0.000 2.394 217 V HA 0.195 4.315 4.120 0.001 0.000 0.282 217 V C 0.295 176.165 176.094 -0.374 0.000 1.031 217 V CA -0.899 61.245 62.300 -0.260 0.000 0.881 217 V CB 1.527 33.180 31.823 -0.283 0.000 0.982 217 V HN 0.134 nan 8.190 nan 0.000 0.451 218 N N 4.037 122.458 118.700 -0.464 0.000 2.514 218 N HA 0.504 5.245 4.740 0.001 0.000 0.277 218 N C -0.981 174.136 175.510 -0.655 0.000 1.126 218 N CA 0.065 52.880 53.050 -0.393 0.000 0.978 218 N CB 0.999 39.371 38.487 -0.191 0.000 1.106 218 N HN 0.474 nan 8.380 nan 0.000 0.461 219 F N 0.531 120.292 119.950 -0.316 0.000 2.539 219 F HA 0.271 4.799 4.527 0.002 0.000 0.318 219 F C 0.408 176.086 175.800 -0.202 0.000 1.135 219 F CA -0.695 57.086 58.000 -0.364 0.000 0.915 219 F CB 1.541 39.985 39.000 -0.927 0.000 1.176 219 F HN 0.288 nan 8.300 nan 0.000 0.440 220 H N 4.709 123.782 119.070 0.005 0.000 2.595 220 H HA 0.402 4.959 4.556 0.000 0.000 0.313 220 H C -0.761 174.581 175.328 0.024 0.000 1.023 220 H CA -0.659 55.359 56.048 -0.049 0.000 1.218 220 H CB 1.978 31.742 29.762 0.005 0.000 1.403 220 H HN 0.516 nan 8.280 nan 0.000 0.477 221 M N 4.203 123.820 119.600 0.030 0.000 2.205 221 M HA 0.318 4.798 4.480 0.001 0.000 0.344 221 M C -1.598 174.651 176.300 -0.085 0.000 1.085 221 M CA -0.814 54.564 55.300 0.130 0.000 1.001 221 M CB 0.761 33.509 32.600 0.247 0.000 1.626 221 M HN 0.361 nan 8.290 nan 0.000 0.442 222 F N 2.532 122.547 119.950 0.108 0.000 2.427 222 F HA 0.375 4.902 4.527 0.000 0.000 0.346 222 F C -0.052 175.766 175.800 0.030 0.000 1.120 222 F CA -0.829 57.213 58.000 0.069 0.000 1.033 222 F CB 0.989 40.016 39.000 0.045 0.000 1.126 222 F HN 0.443 nan 8.300 nan 0.000 0.462 223 D N 2.841 123.358 120.400 0.195 0.000 2.168 223 D HA 0.599 5.240 4.640 0.001 0.000 0.246 223 D C -1.067 175.292 176.300 0.098 0.000 1.050 223 D CA -0.276 53.804 54.000 0.134 0.000 0.857 223 D CB 1.677 42.583 40.800 0.177 0.000 1.169 223 D HN 0.356 nan 8.370 nan 0.000 0.453 224 V N 0.310 120.250 119.914 0.043 0.000 3.102 224 V HA 0.926 5.046 4.120 0.001 0.000 0.312 224 V C 0.504 176.693 176.094 0.158 0.000 1.135 224 V CA -0.946 61.390 62.300 0.061 0.000 1.022 224 V CB 1.317 33.130 31.823 -0.016 0.000 1.056 224 V HN 0.561 nan 8.190 nan 0.000 0.436 225 G N 0.287 109.219 108.800 0.220 0.000 2.442 225 G HA2 0.473 4.434 3.960 0.001 0.000 0.249 225 G HA3 0.473 4.434 3.960 0.001 0.000 0.249 225 G C 0.766 175.887 174.900 0.368 0.000 1.263 225 G CA 0.083 45.319 45.100 0.226 0.000 0.846 225 G HN 1.606 nan 8.290 nan 0.000 0.555 226 G N 0.605 109.570 108.800 0.276 0.000 2.921 226 G HA2 0.112 4.073 3.960 0.001 0.000 0.213 226 G HA3 0.112 4.073 3.960 0.001 0.000 0.213 226 G C 0.713 175.730 174.900 0.194 0.000 1.143 226 G CA -0.187 45.116 45.100 0.338 0.000 0.764 226 G HN 0.600 nan 8.290 nan 0.000 0.542 227 Q N 0.166 120.038 119.800 0.120 0.000 2.394 227 Q HA 0.251 4.591 4.340 0.001 0.000 0.248 227 Q C 1.199 177.198 176.000 -0.001 0.000 0.992 227 Q CA -0.457 55.383 55.803 0.062 0.000 0.888 227 Q CB 1.107 29.879 28.738 0.056 0.000 1.257 227 Q HN 0.174 nan 8.270 nan 0.000 0.462 228 R N 1.313 121.804 120.500 -0.016 0.000 2.159 228 R HA -0.242 4.099 4.340 0.001 0.000 0.249 228 R C 1.138 177.379 176.300 -0.098 0.000 1.136 228 R CA 2.009 58.071 56.100 -0.064 0.000 0.951 228 R CB -0.246 30.036 30.300 -0.029 0.000 0.876 228 R HN 0.712 nan 8.270 nan 0.000 0.440 229 D N 0.071 120.438 120.400 -0.055 0.000 2.310 229 D HA -0.105 4.535 4.640 0.001 0.000 0.212 229 D C 1.571 177.827 176.300 -0.073 0.000 0.965 229 D CA 0.814 54.780 54.000 -0.056 0.000 0.879 229 D CB 0.046 40.832 40.800 -0.024 0.000 0.921 229 D HN 0.285 nan 8.370 nan 0.000 0.510 230 E N 0.456 120.613 120.200 -0.072 0.000 2.318 230 E HA 0.021 4.371 4.350 0.001 0.000 0.193 230 E C 1.962 178.456 176.600 -0.176 0.000 0.998 230 E CA 0.032 56.402 56.400 -0.050 0.000 0.859 230 E CB 0.050 29.781 29.700 0.051 0.000 0.812 230 E HN 0.328 nan 8.360 nan 0.000 0.492 231 R N 1.111 121.348 120.500 -0.438 0.000 2.193 231 R HA -0.095 4.245 4.340 0.001 0.000 0.229 231 R C 2.242 178.108 176.300 -0.723 0.000 1.110 231 R CA 1.052 56.480 56.100 -1.120 0.000 0.988 231 R CB -0.374 29.211 30.300 -1.192 0.000 0.871 231 R HN 0.151 nan 8.270 nan 0.000 0.458 232 R N 1.063 121.362 120.500 -0.335 0.000 2.328 232 R HA -0.074 4.266 4.340 0.001 0.000 0.207 232 R C 1.009 177.229 176.300 -0.133 0.000 1.056 232 R CA 1.187 57.173 56.100 -0.191 0.000 1.016 232 R CB -0.076 30.151 30.300 -0.120 0.000 0.872 232 R HN 0.159 nan 8.270 nan 0.000 0.471 233 K N -0.394 119.955 120.400 -0.085 0.000 2.323 233 K HA 0.031 4.352 4.320 0.001 0.000 0.197 233 K C 1.220 177.846 176.600 0.043 0.000 1.043 233 K CA 0.221 56.500 56.287 -0.013 0.000 0.997 233 K CB 0.066 32.578 32.500 0.022 0.000 0.807 233 K HN 0.095 nan 8.250 nan 0.000 0.497 234 W N 1.578 122.742 121.300 -0.227 0.000 2.304 234 W HA -0.210 4.451 4.660 0.001 0.000 0.315 234 W C 1.947 177.982 176.519 -0.807 0.000 1.233 234 W CA 0.246 57.384 57.345 -0.344 0.000 1.261 234 W CB -1.189 28.154 29.460 -0.195 0.000 1.150 234 W HN 0.057 nan 8.180 nan 0.000 0.494 235 I N 1.056 121.227 120.570 -0.665 0.000 2.229 235 I HA -0.338 3.832 4.170 0.001 0.000 0.250 235 I C 2.035 177.817 176.117 -0.559 0.000 1.096 235 I CA 1.878 62.643 61.300 -0.892 0.000 1.358 235 I CB -0.679 37.055 38.000 -0.443 0.000 1.047 235 I HN 0.111 nan 8.210 nan 0.000 0.422 236 Q N -1.232 118.365 119.800 -0.338 0.000 2.557 236 Q HA -0.078 4.262 4.340 0.001 0.000 0.217 236 Q C 1.385 177.255 176.000 -0.218 0.000 0.978 236 Q CA 0.695 56.363 55.803 -0.225 0.000 0.950 236 Q CB -0.142 28.510 28.738 -0.145 0.000 0.991 236 Q HN 0.556 nan 8.270 nan 0.000 0.533 237 C N -1.718 117.427 119.300 -0.257 0.000 3.785 237 C HA 0.232 4.692 4.460 0.001 0.000 0.312 237 C C 1.538 176.531 174.990 0.004 0.000 1.566 237 C CA -0.621 58.256 59.018 -0.235 0.000 1.837 237 C CB -0.365 27.191 27.740 -0.307 0.000 2.826 237 C HN 0.576 nan 8.230 nan 0.000 0.667 238 F N 1.169 121.047 119.950 -0.121 0.000 2.113 238 F HA -0.050 4.478 4.527 0.001 0.000 0.297 238 F C 1.613 177.362 175.800 -0.084 0.000 1.103 238 F CA 0.560 58.519 58.000 -0.068 0.000 1.248 238 F CB -0.184 38.814 39.000 -0.004 0.000 0.999 238 F HN 0.282 nan 8.300 nan 0.000 0.475 239 N N 1.262 120.008 118.700 0.075 0.000 2.492 239 N HA -0.107 4.633 4.740 0.001 0.000 0.262 239 N C -0.785 174.713 175.510 -0.020 0.000 1.202 239 N CA 0.170 53.222 53.050 0.003 0.000 0.926 239 N CB 0.356 38.814 38.487 -0.048 0.000 1.078 239 N HN 0.111 nan 8.380 nan 0.000 0.454 240 D N 0.781 121.173 120.400 -0.013 0.000 2.697 240 D HA -0.166 4.474 4.640 0.001 0.000 0.238 240 D C -0.915 175.374 176.300 -0.019 0.000 1.152 240 D CA 0.445 54.435 54.000 -0.017 0.000 0.666 240 D CB -0.751 40.036 40.800 -0.022 0.000 1.037 240 D HN 0.142 nan 8.370 nan 0.000 0.423 241 V N 0.165 120.073 119.914 -0.010 0.000 2.427 241 V HA 0.313 4.433 4.120 0.001 0.000 0.286 241 V C 1.547 177.650 176.094 0.015 0.000 1.034 241 V CA 0.166 62.465 62.300 -0.001 0.000 0.893 241 V CB 1.858 33.681 31.823 0.001 0.000 0.982 241 V HN 0.322 nan 8.190 nan 0.000 0.452 242 T N 5.360 119.936 114.554 0.037 0.000 2.668 242 T HA 0.249 4.599 4.350 0.001 0.000 0.262 242 T C 0.440 175.146 174.700 0.009 0.000 1.045 242 T CA 1.400 63.507 62.100 0.012 0.000 1.152 242 T CB 0.006 68.878 68.868 0.008 0.000 0.864 242 T HN 1.112 nan 8.240 nan 0.000 0.419 243 A N -0.423 122.421 122.820 0.039 0.000 2.612 243 A HA 0.702 5.022 4.320 0.001 0.000 0.293 243 A C -1.666 175.954 177.584 0.061 0.000 1.075 243 A CA -0.794 51.272 52.037 0.048 0.000 0.680 243 A CB 0.954 19.971 19.000 0.028 0.000 1.279 243 A HN 0.281 nan 8.150 nan 0.000 0.411 244 I N 0.940 121.551 120.570 0.069 0.000 2.460 244 I HA 0.457 4.627 4.170 0.001 0.000 0.298 244 I C -0.755 175.385 176.117 0.039 0.000 0.989 244 I CA -0.535 60.801 61.300 0.061 0.000 1.173 244 I CB 1.660 39.711 38.000 0.086 0.000 1.338 244 I HN 0.481 nan 8.210 nan 0.000 0.456 245 I N 6.024 126.568 120.570 -0.042 0.000 2.382 245 I HA 0.250 4.420 4.170 0.001 0.000 0.285 245 I C -0.912 175.123 176.117 -0.135 0.000 1.007 245 I CA -0.422 60.750 61.300 -0.213 0.000 1.142 245 I CB 1.182 38.928 38.000 -0.424 0.000 1.289 245 I HN 0.362 nan 8.210 nan 0.000 0.453 246 F N 7.600 127.449 119.950 -0.168 0.000 2.404 246 F HA 0.530 5.056 4.527 -0.000 0.000 0.354 246 F C -0.248 175.485 175.800 -0.112 0.000 1.122 246 F CA -0.450 57.513 58.000 -0.062 0.000 1.080 246 F CB 1.020 40.091 39.000 0.118 0.000 1.131 246 F HN 0.038 nan 8.300 nan 0.000 0.471 247 V N 6.367 126.074 119.914 -0.346 0.000 2.472 247 V HA 0.623 4.743 4.120 0.001 0.000 0.290 247 V C -0.598 175.412 176.094 -0.141 0.000 1.037 247 V CA -0.808 61.415 62.300 -0.128 0.000 0.908 247 V CB 1.475 33.255 31.823 -0.070 0.000 0.985 247 V HN 0.530 nan 8.190 nan 0.000 0.454 248 V N 2.563 122.461 119.914 -0.027 0.000 2.686 248 V HA 0.627 4.747 4.120 0.001 0.000 0.306 248 V C 0.282 176.394 176.094 0.029 0.000 1.065 248 V CA -0.724 61.584 62.300 0.013 0.000 0.894 248 V CB 1.989 33.763 31.823 -0.082 0.000 1.004 248 V HN 0.989 nan 8.190 nan 0.000 0.424 249 A N 2.681 125.539 122.820 0.062 0.000 2.915 249 A HA 0.358 4.679 4.320 0.001 0.000 0.292 249 A C 1.463 179.089 177.584 0.071 0.000 1.632 249 A CA 0.074 52.142 52.037 0.052 0.000 1.337 249 A CB -0.352 18.675 19.000 0.045 0.000 1.111 249 A HN 0.891 nan 8.150 nan 0.000 0.569 250 S N 1.102 116.840 115.700 0.064 0.000 2.407 250 S HA -0.225 4.246 4.470 0.001 0.000 0.235 250 S C 2.302 176.979 174.600 0.129 0.000 1.036 250 S CA 2.078 60.329 58.200 0.085 0.000 1.013 250 S CB -0.195 63.045 63.200 0.067 0.000 0.820 250 S HN 1.069 nan 8.310 nan 0.000 0.476 251 S N 0.846 116.599 115.700 0.089 0.000 2.489 251 S HA 0.089 4.559 4.470 0.001 0.000 0.228 251 S C 1.343 175.907 174.600 -0.061 0.000 0.995 251 S CA 0.416 58.658 58.200 0.071 0.000 0.934 251 S CB -0.224 62.984 63.200 0.013 0.000 0.771 251 S HN 0.301 nan 8.310 nan 0.000 0.522 252 S N 2.067 117.745 115.700 -0.036 0.000 2.851 252 S HA 0.136 4.607 4.470 0.001 0.000 0.227 252 S C 0.962 175.490 174.600 -0.121 0.000 0.958 252 S CA -0.126 58.007 58.200 -0.112 0.000 0.990 252 S CB -0.868 62.315 63.200 -0.028 0.000 0.790 252 S HN 0.844 nan 8.310 nan 0.000 0.509 253 Y N 1.943 122.203 120.300 -0.067 0.000 2.403 253 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 253 Y C 1.198 176.897 175.900 -0.334 0.000 1.143 253 Y CA 1.053 59.130 58.100 -0.038 0.000 1.257 253 Y CB -0.775 37.680 38.460 -0.008 0.000 0.984 253 Y HN 0.325 nan 8.280 nan 0.000 0.550 254 N N 0.220 118.300 118.700 -1.033 0.000 2.273 254 N HA 0.200 4.941 4.740 0.001 0.000 0.231 254 N C -0.719 174.448 175.510 -0.572 0.000 1.134 254 N CA -0.057 52.231 53.050 -1.270 0.000 0.856 254 N CB -0.154 37.626 38.487 -1.178 0.000 1.068 254 N HN 0.420 nan 8.380 nan 0.000 0.510 255 M N 0.061 119.460 119.600 -0.334 0.000 2.690 255 M HA 0.516 4.996 4.480 0.001 0.000 0.302 255 M C -0.567 175.707 176.300 -0.044 0.000 1.234 255 M CA -1.222 53.985 55.300 -0.156 0.000 0.853 255 M CB 2.989 35.500 32.600 -0.149 0.000 1.748 255 M HN -0.038 nan 8.290 nan 0.000 0.469 256 V N -0.327 119.584 119.914 -0.006 0.000 2.919 256 V HA 0.704 4.825 4.120 0.001 0.000 0.316 256 V C -0.206 175.909 176.094 0.036 0.000 1.077 256 V CA -1.140 61.180 62.300 0.034 0.000 0.977 256 V CB 1.441 33.291 31.823 0.046 0.000 1.039 256 V HN 0.889 nan 8.190 nan 0.000 0.441 257 I N 0.257 120.859 120.570 0.052 0.000 2.882 257 I HA 0.443 4.614 4.170 0.001 0.000 0.286 257 I C 1.424 177.571 176.117 0.051 0.000 1.139 257 I CA -0.391 60.942 61.300 0.055 0.000 1.379 257 I CB 0.653 38.693 38.000 0.067 0.000 1.410 257 I HN 0.659 nan 8.210 nan 0.000 0.594 258 R N 2.107 122.638 120.500 0.051 0.000 2.075 258 R HA -0.121 4.219 4.340 0.001 0.000 0.232 258 R C 1.838 178.165 176.300 0.046 0.000 1.126 258 R CA 1.866 57.997 56.100 0.051 0.000 0.963 258 R CB -0.376 29.955 30.300 0.053 0.000 0.858 258 R HN 0.746 nan 8.270 nan 0.000 0.435 259 E N 0.581 120.807 120.200 0.044 0.000 2.136 259 E HA -0.238 4.112 4.350 0.001 0.000 0.202 259 E C 1.008 177.628 176.600 0.033 0.000 1.019 259 E CA 2.055 58.477 56.400 0.036 0.000 0.819 259 E CB -0.064 29.656 29.700 0.034 0.000 0.739 259 E HN 0.637 nan 8.360 nan 0.000 0.458 260 D N -3.650 116.772 120.400 0.037 0.000 2.486 260 D HA 0.076 4.716 4.640 0.001 0.000 0.243 260 D C 0.081 176.403 176.300 0.037 0.000 1.146 260 D CA -0.183 53.837 54.000 0.034 0.000 0.821 260 D CB 0.101 40.920 40.800 0.032 0.000 1.201 260 D HN -0.078 nan 8.370 nan 0.000 0.525 261 N N 0.228 118.953 118.700 0.043 0.000 2.776 261 N HA -0.194 4.546 4.740 0.001 0.000 0.250 261 N C 0.198 175.736 175.510 0.045 0.000 1.112 261 N CA 1.185 54.263 53.050 0.046 0.000 0.733 261 N CB -0.831 37.684 38.487 0.047 0.000 1.097 261 N HN 0.627 nan 8.380 nan 0.000 0.558 262 Q N -2.335 117.491 119.800 0.044 0.000 2.485 262 Q HA 0.126 4.466 4.340 0.001 0.000 0.228 262 Q C -0.358 175.670 176.000 0.047 0.000 0.763 262 Q CA 0.148 55.977 55.803 0.043 0.000 0.959 262 Q CB 0.379 29.138 28.738 0.035 0.000 1.314 262 Q HN 0.175 nan 8.270 nan 0.000 0.508 263 T N 2.916 117.500 114.554 0.050 0.000 2.799 263 T HA 0.029 4.379 4.350 0.001 0.000 0.296 263 T C 0.027 174.770 174.700 0.072 0.000 0.947 263 T CA -0.081 62.054 62.100 0.059 0.000 1.141 263 T CB 0.163 69.068 68.868 0.063 0.000 0.891 263 T HN 0.139 nan 8.240 nan 0.000 0.533 264 N N 3.137 121.884 118.700 0.078 0.000 2.357 264 N HA -0.034 4.707 4.740 0.001 0.000 0.257 264 N C 1.391 176.982 175.510 0.136 0.000 1.250 264 N CA 0.121 53.232 53.050 0.102 0.000 0.862 264 N CB 0.525 39.072 38.487 0.100 0.000 1.066 264 N HN 0.532 nan 8.380 nan 0.000 0.468 265 R N 2.189 122.760 120.500 0.118 0.000 2.083 265 R HA -0.181 4.159 4.340 0.001 0.000 0.237 265 R C 1.802 178.216 176.300 0.191 0.000 1.137 265 R CA 1.176 57.353 56.100 0.129 0.000 0.951 265 R CB -0.309 30.037 30.300 0.077 0.000 0.851 265 R HN 0.537 nan 8.270 nan 0.000 0.434 266 L N 1.175 122.545 121.223 0.245 0.000 2.056 266 L HA -0.176 4.164 4.340 0.001 0.000 0.207 266 L C 2.392 179.429 176.870 0.278 0.000 1.078 266 L CA 1.783 56.782 54.840 0.265 0.000 0.749 266 L CB -0.537 41.663 42.059 0.235 0.000 0.901 266 L HN 0.037 nan 8.230 nan 0.000 0.433 267 Q N -0.068 119.962 119.800 0.384 0.000 2.096 267 Q HA -0.280 4.060 4.340 0.001 0.000 0.204 267 Q C 2.168 178.288 176.000 0.200 0.000 0.982 267 Q CA 2.123 58.101 55.803 0.292 0.000 0.850 267 Q CB -0.275 28.600 28.738 0.230 0.000 0.901 267 Q HN 0.620 nan 8.270 nan 0.000 0.422 268 E N -0.515 119.804 120.200 0.198 0.000 2.085 268 E HA -0.157 4.194 4.350 0.001 0.000 0.194 268 E C 1.700 178.460 176.600 0.266 0.000 0.994 268 E CA 1.630 58.146 56.400 0.193 0.000 0.801 268 E CB -0.560 29.239 29.700 0.166 0.000 0.743 268 E HN 0.407 nan 8.360 nan 0.000 0.453 269 A N 0.486 123.494 122.820 0.314 0.000 1.902 269 A HA -0.130 4.191 4.320 0.001 0.000 0.217 269 A C 2.337 180.237 177.584 0.526 0.000 1.181 269 A CA 1.447 53.776 52.037 0.488 0.000 0.623 269 A CB -0.795 18.514 19.000 0.514 0.000 0.818 269 A HN 0.355 nan 8.150 nan 0.000 0.443 270 L N -0.229 121.138 121.223 0.239 0.000 2.012 270 L HA -0.229 4.112 4.340 0.001 0.000 0.210 270 L C 2.293 179.251 176.870 0.147 0.000 1.073 270 L CA 1.412 56.240 54.840 -0.021 0.000 0.748 270 L CB -0.597 41.325 42.059 -0.228 0.000 0.891 270 L HN 0.385 nan 8.230 nan 0.000 0.431 271 N N -0.233 118.569 118.700 0.170 0.000 2.244 271 N HA -0.160 4.581 4.740 0.001 0.000 0.183 271 N C 1.702 177.344 175.510 0.219 0.000 1.016 271 N CA 0.932 54.079 53.050 0.162 0.000 0.866 271 N CB -0.296 38.273 38.487 0.136 0.000 0.980 271 N HN 0.142 nan 8.380 nan 0.000 0.430 272 L N -0.015 121.405 121.223 0.328 0.000 2.093 272 L HA 0.035 4.375 4.340 0.001 0.000 0.208 272 L C 1.889 179.027 176.870 0.447 0.000 1.085 272 L CA 1.154 56.261 54.840 0.445 0.000 0.755 272 L CB -0.810 41.615 42.059 0.610 0.000 0.904 272 L HN 0.020 nan 8.230 nan 0.000 0.435 273 F N 0.364 120.396 119.950 0.137 0.000 2.146 273 F HA -0.167 4.361 4.527 0.003 0.000 0.298 273 F C 2.531 178.320 175.800 -0.018 0.000 1.096 273 F CA 1.919 59.744 58.000 -0.291 0.000 1.275 273 F CB -0.253 38.552 39.000 -0.325 0.000 1.008 273 F HN 0.050 nan 8.300 nan 0.000 0.480 274 K N 0.110 120.551 120.400 0.069 0.000 2.103 274 K HA -0.180 4.141 4.320 0.001 0.000 0.207 274 K C 2.188 178.799 176.600 0.018 0.000 1.048 274 K CA 1.740 58.044 56.287 0.030 0.000 0.930 274 K CB -0.291 32.260 32.500 0.085 0.000 0.716 274 K HN 0.434 nan 8.250 nan 0.000 0.444 275 S N 0.147 115.888 115.700 0.069 0.000 2.453 275 S HA -0.047 4.424 4.470 0.001 0.000 0.231 275 S C 1.861 176.510 174.600 0.081 0.000 1.005 275 S CA 0.423 58.672 58.200 0.082 0.000 0.949 275 S CB -0.104 63.172 63.200 0.127 0.000 0.774 275 S HN 0.153 nan 8.310 nan 0.000 0.510 276 I N 0.636 121.247 120.570 0.068 0.000 2.296 276 I HA 0.026 4.197 4.170 0.001 0.000 0.242 276 I C 2.295 178.355 176.117 -0.093 0.000 1.087 276 I CA 0.715 62.044 61.300 0.048 0.000 1.393 276 I CB -1.371 36.714 38.000 0.141 0.000 1.093 276 I HN 0.510 nan 8.210 nan 0.000 0.421 277 W N 2.542 123.560 121.300 -0.469 0.000 2.338 277 W HA -0.227 4.435 4.660 0.003 0.000 0.304 277 W C 1.352 177.775 176.519 -0.160 0.000 1.212 277 W CA 1.261 58.340 57.345 -0.443 0.000 1.264 277 W CB -0.091 28.907 29.460 -0.771 0.000 1.142 277 W HN 0.213 nan 8.180 nan 0.000 0.512 278 N N 0.926 119.538 118.700 -0.146 0.000 2.268 278 N HA -0.055 4.685 4.740 0.001 0.000 0.204 278 N C 0.048 175.444 175.510 -0.189 0.000 1.124 278 N CA 0.078 53.016 53.050 -0.187 0.000 0.838 278 N CB -0.457 37.988 38.487 -0.070 0.000 0.994 278 N HN 0.116 nan 8.380 nan 0.000 0.489 279 N N 1.956 120.550 118.700 -0.176 0.000 2.454 279 N HA -0.046 4.694 4.740 0.001 0.000 0.254 279 N C 1.366 176.713 175.510 -0.272 0.000 1.228 279 N CA 0.077 53.028 53.050 -0.165 0.000 0.900 279 N CB 0.995 39.425 38.487 -0.095 0.000 1.089 279 N HN 0.288 nan 8.380 nan 0.000 0.449 280 R N 2.383 122.647 120.500 -0.394 0.000 2.189 280 R HA -0.019 4.321 4.340 0.001 0.000 0.223 280 R C 0.865 176.887 176.300 -0.464 0.000 1.092 280 R CA 0.939 56.726 56.100 -0.522 0.000 0.989 280 R CB -0.029 29.813 30.300 -0.762 0.000 0.876 280 R HN 0.613 nan 8.270 nan 0.000 0.457 281 W N 0.863 122.109 121.300 -0.089 0.000 3.278 281 W HA 0.310 4.970 4.660 0.000 0.000 0.308 281 W C 0.534 176.936 176.519 -0.195 0.000 1.253 281 W CA -0.185 57.111 57.345 -0.083 0.000 1.759 281 W CB 0.257 29.758 29.460 0.067 0.000 1.093 281 W HN 0.035 nan 8.180 nan 0.000 0.648 282 L N 0.372 121.511 121.223 -0.140 0.000 3.202 282 L HA 0.271 4.611 4.340 0.001 0.000 0.278 282 L C 1.967 178.627 176.870 -0.349 0.000 1.268 282 L CA -0.317 54.378 54.840 -0.241 0.000 1.034 282 L CB 0.009 41.867 42.059 -0.336 0.000 1.407 282 L HN -0.280 nan 8.230 nan 0.000 0.581 283 R N 0.599 120.861 120.500 -0.396 0.000 2.105 283 R HA -0.115 4.226 4.340 0.001 0.000 0.239 283 R C 1.771 177.543 176.300 -0.879 0.000 1.135 283 R CA 1.985 57.701 56.100 -0.640 0.000 0.967 283 R CB -0.496 29.548 30.300 -0.427 0.000 0.861 283 R HN 0.448 nan 8.270 nan 0.000 0.442 284 T N -1.953 112.317 114.554 -0.473 0.000 3.092 284 T HA 0.262 4.613 4.350 0.001 0.000 0.258 284 T C 0.664 175.282 174.700 -0.138 0.000 1.031 284 T CA -0.341 61.564 62.100 -0.324 0.000 0.925 284 T CB 0.140 68.901 68.868 -0.177 0.000 1.036 284 T HN -0.168 nan 8.240 nan 0.000 0.544 285 I N 2.724 123.228 120.570 -0.109 0.000 2.325 285 I HA 0.380 4.551 4.170 0.001 0.000 0.291 285 I C 0.443 176.662 176.117 0.170 0.000 1.019 285 I CA -0.738 60.575 61.300 0.023 0.000 1.302 285 I CB 0.745 38.725 38.000 -0.033 0.000 1.401 285 I HN 0.125 nan 8.210 nan 0.000 0.485 286 S N 5.024 120.847 115.700 0.204 0.000 2.593 286 S HA 0.456 4.927 4.470 0.001 0.000 0.269 286 S C 0.061 174.841 174.600 0.301 0.000 1.334 286 S CA -0.479 57.914 58.200 0.321 0.000 1.015 286 S CB 1.513 64.961 63.200 0.413 0.000 0.912 286 S HN 0.380 nan 8.310 nan 0.000 0.541 287 V N 3.260 123.412 119.914 0.396 0.000 2.444 287 V HA 0.393 4.514 4.120 0.001 0.000 0.294 287 V C -0.460 175.829 176.094 0.324 0.000 1.022 287 V CA -0.478 62.021 62.300 0.331 0.000 0.850 287 V CB 1.315 33.374 31.823 0.393 0.000 0.992 287 V HN 0.715 nan 8.190 nan 0.000 0.426 288 I N 5.719 126.415 120.570 0.210 0.000 2.297 288 I HA 0.302 4.472 4.170 0.001 0.000 0.291 288 I C -0.371 175.798 176.117 0.087 0.000 1.033 288 I CA -0.423 60.992 61.300 0.191 0.000 1.253 288 I CB 1.342 39.366 38.000 0.040 0.000 1.396 288 I HN 0.421 nan 8.210 nan 0.000 0.476 289 L N 8.242 129.555 121.223 0.149 0.000 2.261 289 L HA 0.397 4.738 4.340 0.001 0.000 0.289 289 L C -0.914 176.066 176.870 0.184 0.000 1.059 289 L CA 0.391 55.255 54.840 0.040 0.000 0.816 289 L CB -0.007 41.926 42.059 -0.209 0.000 1.191 289 L HN 0.330 nan 8.230 nan 0.000 0.431 290 F N 6.503 126.421 119.950 -0.053 0.000 2.375 290 F HA 0.250 4.779 4.527 0.003 0.000 0.362 290 F C 0.239 175.951 175.800 -0.148 0.000 1.129 290 F CA -0.940 57.015 58.000 -0.075 0.000 1.154 290 F CB 0.776 39.746 39.000 -0.049 0.000 1.205 290 F HN 0.325 nan 8.300 nan 0.000 0.513 291 L N 4.316 125.522 121.223 -0.029 0.000 2.395 291 L HA 0.100 4.440 4.340 0.001 0.000 0.268 291 L C 0.405 177.273 176.870 -0.003 0.000 1.223 291 L CA -0.282 54.496 54.840 -0.102 0.000 1.093 291 L CB -0.695 41.262 42.059 -0.169 0.000 1.349 291 L HN 0.531 nan 8.230 nan 0.000 0.427 292 N N 2.582 121.291 118.700 0.013 0.000 2.354 292 N HA 0.082 4.822 4.740 0.001 0.000 0.246 292 N C 0.184 175.704 175.510 0.016 0.000 1.285 292 N CA -0.016 53.042 53.050 0.012 0.000 0.925 292 N CB 0.457 38.962 38.487 0.030 0.000 1.174 292 N HN 0.305 nan 8.380 nan 0.000 0.478 293 K N -0.212 120.190 120.400 0.002 0.000 3.125 293 K HA -0.198 4.122 4.320 0.001 0.000 0.268 293 K C 0.237 176.847 176.600 0.017 0.000 1.078 293 K CA 0.169 56.458 56.287 0.004 0.000 0.775 293 K CB -0.923 31.582 32.500 0.008 0.000 1.253 293 K HN 0.557 nan 8.250 nan 0.000 0.486 294 Q N 0.789 120.600 119.800 0.017 0.000 2.170 294 Q HA -0.169 4.171 4.340 0.001 0.000 0.203 294 Q C 1.756 177.761 176.000 0.009 0.000 0.976 294 Q CA 2.179 57.995 55.803 0.021 0.000 0.858 294 Q CB -0.057 28.694 28.738 0.022 0.000 0.907 294 Q HN 0.680 nan 8.270 nan 0.000 0.433 295 D N 0.180 120.582 120.400 0.003 0.000 2.117 295 D HA -0.165 4.476 4.640 0.001 0.000 0.198 295 D C 1.980 178.290 176.300 0.016 0.000 0.982 295 D CA 0.837 54.840 54.000 0.005 0.000 0.828 295 D CB -0.652 40.147 40.800 -0.002 0.000 0.967 295 D HN 0.260 nan 8.370 nan 0.000 0.464 296 L N -0.438 120.795 121.223 0.015 0.000 2.156 296 L HA -0.053 4.287 4.340 0.001 0.000 0.208 296 L C 2.607 179.498 176.870 0.036 0.000 1.095 296 L CA 0.248 55.099 54.840 0.019 0.000 0.770 296 L CB -0.404 41.657 42.059 0.004 0.000 0.914 296 L HN 0.050 nan 8.230 nan 0.000 0.439 297 L N 0.647 121.900 121.223 0.049 0.000 2.005 297 L HA -0.114 4.226 4.340 0.001 0.000 0.207 297 L C 2.717 179.630 176.870 0.072 0.000 1.072 297 L CA 2.083 56.975 54.840 0.086 0.000 0.744 297 L CB -0.814 41.288 42.059 0.072 0.000 0.895 297 L HN 0.124 nan 8.230 nan 0.000 0.433 298 A N -0.803 122.041 122.820 0.040 0.000 1.892 298 A HA -0.312 4.008 4.320 0.001 0.000 0.218 298 A C 2.331 179.940 177.584 0.042 0.000 1.188 298 A CA 2.069 54.125 52.037 0.032 0.000 0.631 298 A CB -0.900 18.109 19.000 0.014 0.000 0.822 298 A HN 0.638 nan 8.150 nan 0.000 0.447 299 E N -0.304 119.920 120.200 0.042 0.000 2.058 299 E HA -0.241 4.109 4.350 0.001 0.000 0.194 299 E C 2.069 178.700 176.600 0.051 0.000 0.997 299 E CA 1.636 58.062 56.400 0.044 0.000 0.801 299 E CB -0.114 29.612 29.700 0.043 0.000 0.746 299 E HN 0.631 nan 8.360 nan 0.000 0.450 300 K N -0.132 120.306 120.400 0.062 0.000 2.057 300 K HA -0.115 4.205 4.320 0.001 0.000 0.207 300 K C 2.167 178.837 176.600 0.118 0.000 1.049 300 K CA 1.239 57.577 56.287 0.085 0.000 0.931 300 K CB -0.011 32.552 32.500 0.106 0.000 0.714 300 K HN 0.043 nan 8.250 nan 0.000 0.440 301 V N 1.848 121.827 119.914 0.109 0.000 2.295 301 V HA -0.248 3.873 4.120 0.001 0.000 0.246 301 V C 2.194 178.330 176.094 0.070 0.000 1.049 301 V CA 1.668 64.016 62.300 0.079 0.000 1.024 301 V CB -0.381 31.471 31.823 0.047 0.000 0.648 301 V HN 0.274 nan 8.190 nan 0.000 0.447 302 L N 0.018 121.276 121.223 0.059 0.000 2.141 302 L HA -0.081 4.260 4.340 0.001 0.000 0.209 302 L C 2.644 179.544 176.870 0.050 0.000 1.094 302 L CA 1.216 56.086 54.840 0.050 0.000 0.763 302 L CB -0.731 41.352 42.059 0.041 0.000 0.908 302 L HN 0.344 nan 8.230 nan 0.000 0.437 303 A N -0.044 122.808 122.820 0.053 0.000 2.019 303 A HA -0.040 4.281 4.320 0.001 0.000 0.219 303 A C 2.055 179.671 177.584 0.052 0.000 1.164 303 A CA 1.291 53.357 52.037 0.048 0.000 0.644 303 A CB -0.893 18.133 19.000 0.043 0.000 0.805 303 A HN 0.534 nan 8.150 nan 0.000 0.449 304 G N -1.170 107.670 108.800 0.067 0.000 2.186 304 G HA2 -0.368 3.592 3.960 0.001 0.000 0.266 304 G HA3 -0.368 3.592 3.960 0.001 0.000 0.266 304 G C 0.995 175.939 174.900 0.075 0.000 0.982 304 G CA 1.238 46.381 45.100 0.071 0.000 0.670 304 G HN 0.579 nan 8.290 nan 0.000 0.533 305 K N -0.538 119.906 120.400 0.073 0.000 2.211 305 K HA 0.205 4.525 4.320 0.001 0.000 0.201 305 K C 1.032 177.692 176.600 0.101 0.000 1.052 305 K CA 0.813 57.141 56.287 0.068 0.000 0.973 305 K CB 0.235 32.760 32.500 0.042 0.000 0.766 305 K HN 0.212 nan 8.250 nan 0.000 0.466 306 S N 1.679 117.463 115.700 0.141 0.000 2.577 306 S HA 0.198 4.669 4.470 0.001 0.000 0.294 306 S C -0.922 173.886 174.600 0.346 0.000 1.161 306 S CA -0.643 57.701 58.200 0.240 0.000 1.143 306 S CB 0.373 63.669 63.200 0.161 0.000 0.991 306 S HN -0.008 nan 8.310 nan 0.000 0.475 307 K N 3.872 124.446 120.400 0.291 0.000 2.379 307 K HA 0.219 4.539 4.320 0.001 0.000 0.284 307 K C 1.271 178.044 176.600 0.287 0.000 1.044 307 K CA -0.095 56.329 56.287 0.228 0.000 0.974 307 K CB 0.487 33.079 32.500 0.153 0.000 0.962 307 K HN 0.610 nan 8.250 nan 0.000 0.474 308 I N 2.053 122.614 120.570 -0.016 0.000 2.286 308 I HA -0.271 3.899 4.170 0.001 0.000 0.248 308 I C 2.124 178.259 176.117 0.030 0.000 1.115 308 I CA 1.245 62.360 61.300 -0.308 0.000 1.392 308 I CB -0.066 37.269 38.000 -1.109 0.000 1.065 308 I HN 0.621 nan 8.210 nan 0.000 0.418 309 E N 0.431 120.716 120.200 0.142 0.000 2.516 309 E HA -0.180 4.170 4.350 0.001 0.000 0.199 309 E C 0.426 177.098 176.600 0.120 0.000 1.069 309 E CA 0.867 57.389 56.400 0.204 0.000 0.876 309 E CB -0.325 29.519 29.700 0.242 0.000 0.843 309 E HN 0.441 nan 8.360 nan 0.000 0.530 310 D N -0.704 119.752 120.400 0.093 0.000 2.349 310 D HA 0.078 4.719 4.640 0.001 0.000 0.214 310 D C 0.375 176.483 176.300 -0.320 0.000 1.063 310 D CA 0.324 54.257 54.000 -0.112 0.000 0.847 310 D CB 0.043 40.735 40.800 -0.180 0.000 0.933 310 D HN 0.300 nan 8.370 nan 0.000 0.513 311 Y N -1.641 118.701 120.300 0.071 0.000 2.585 311 Y HA 0.298 4.848 4.550 0.000 0.000 0.272 311 Y C 0.087 175.799 175.900 -0.314 0.000 1.119 311 Y CA -0.162 57.914 58.100 -0.040 0.000 1.255 311 Y CB 0.864 39.432 38.460 0.181 0.000 1.284 311 Y HN -0.241 nan 8.280 nan 0.000 0.499 312 F N 0.485 120.567 119.950 0.222 0.000 2.810 312 F HA 0.384 4.912 4.527 0.002 0.000 0.373 312 F C -2.195 173.694 175.800 0.147 0.000 1.174 312 F CA -2.459 55.662 58.000 0.201 0.000 1.141 312 F CB 1.411 40.594 39.000 0.305 0.000 1.420 312 F HN -0.178 nan 8.300 nan 0.000 0.518 313 P HA -0.234 nan 4.420 nan 0.000 0.217 313 P C 1.567 178.959 177.300 0.153 0.000 1.148 313 P CA 1.423 64.604 63.100 0.135 0.000 0.828 313 P CB 0.183 31.931 31.700 0.079 0.000 0.783 314 E N -0.831 119.506 120.200 0.229 0.000 2.267 314 E HA -0.226 4.125 4.350 0.001 0.000 0.197 314 E C 1.772 178.476 176.600 0.174 0.000 0.998 314 E CA 0.964 57.506 56.400 0.237 0.000 0.830 314 E CB -1.380 28.524 29.700 0.340 0.000 0.751 314 E HN 0.252 nan 8.360 nan 0.000 0.491 315 F N 2.631 122.465 119.950 -0.194 0.000 2.216 315 F HA -0.008 4.517 4.527 -0.003 0.000 0.300 315 F C 2.390 178.059 175.800 -0.218 0.000 1.085 315 F CA 1.116 58.744 58.000 -0.621 0.000 1.326 315 F CB -0.432 38.055 39.000 -0.855 0.000 1.027 315 F HN 0.090 nan 8.300 nan 0.000 0.497 316 A N 0.076 122.803 122.820 -0.155 0.000 2.125 316 A HA -0.125 4.195 4.320 0.001 0.000 0.219 316 A C 2.185 179.673 177.584 -0.160 0.000 1.156 316 A CA 1.126 53.052 52.037 -0.185 0.000 0.671 316 A CB -0.458 18.506 19.000 -0.059 0.000 0.794 316 A HN 0.309 nan 8.150 nan 0.000 0.459 317 R N -2.229 118.219 120.500 -0.087 0.000 2.206 317 R HA 0.103 4.443 4.340 0.001 0.000 0.198 317 R C -0.040 176.231 176.300 -0.049 0.000 0.986 317 R CA -0.153 55.923 56.100 -0.040 0.000 1.029 317 R CB -0.700 29.621 30.300 0.035 0.000 0.966 317 R HN 0.561 nan 8.270 nan 0.000 0.487 318 Y N 2.883 123.077 120.300 -0.176 0.000 2.632 318 Y HA -0.051 4.497 4.550 -0.002 0.000 0.329 318 Y C 0.311 176.102 175.900 -0.182 0.000 1.174 318 Y CA 0.199 58.227 58.100 -0.121 0.000 1.469 318 Y CB 0.498 38.937 38.460 -0.035 0.000 1.242 318 Y HN -0.023 nan 8.280 nan 0.000 0.540 319 T N 1.915 116.052 114.554 -0.695 0.000 2.876 319 T HA 0.365 4.715 4.350 0.001 0.000 0.289 319 T C -0.331 173.991 174.700 -0.630 0.000 1.014 319 T CA -1.069 60.745 62.100 -0.477 0.000 0.986 319 T CB 1.096 69.789 68.868 -0.291 0.000 1.021 319 T HN 0.564 nan 8.240 nan 0.000 0.458 320 T N 5.824 120.203 114.554 -0.290 0.000 2.866 320 T HA 0.225 4.575 4.350 0.001 0.000 0.293 320 T C -1.740 172.824 174.700 -0.226 0.000 1.005 320 T CA -0.421 61.573 62.100 -0.176 0.000 1.162 320 T CB -0.166 68.648 68.868 -0.091 0.000 0.968 320 T HN 0.630 nan 8.240 nan 0.000 0.530 321 P HA 0.142 nan 4.420 nan 0.000 0.270 321 P C 0.553 177.757 177.300 -0.161 0.000 1.223 321 P CA -0.272 62.735 63.100 -0.156 0.000 0.785 321 P CB 1.057 32.712 31.700 -0.074 0.000 0.923 322 E N 0.897 121.032 120.200 -0.109 0.000 2.047 322 E HA -0.205 4.146 4.350 0.001 0.000 0.191 322 E C 1.174 177.724 176.600 -0.084 0.000 0.987 322 E CA 1.862 58.209 56.400 -0.088 0.000 0.799 322 E CB -0.461 29.202 29.700 -0.060 0.000 0.752 322 E HN 0.643 nan 8.360 nan 0.000 0.449 323 D N 1.160 121.521 120.400 -0.065 0.000 2.392 323 D HA 0.022 4.663 4.640 0.001 0.000 0.228 323 D C 0.241 176.507 176.300 -0.056 0.000 1.003 323 D CA 0.377 54.355 54.000 -0.037 0.000 0.917 323 D CB -0.022 40.779 40.800 0.001 0.000 0.890 323 D HN 0.125 nan 8.370 nan 0.000 0.532 324 A N 1.078 123.785 122.820 -0.188 0.000 2.540 324 A HA 0.347 4.667 4.320 0.001 0.000 0.239 324 A C 0.832 178.338 177.584 -0.131 0.000 1.061 324 A CA 0.245 52.048 52.037 -0.390 0.000 0.758 324 A CB 0.031 18.607 19.000 -0.707 0.000 0.991 324 A HN 0.351 nan 8.150 nan 0.000 0.502 325 T N 1.934 116.519 114.554 0.051 0.000 3.331 325 T HA 0.550 4.900 4.350 0.001 0.000 0.381 325 T C -2.117 172.657 174.700 0.124 0.000 1.656 325 T CA -1.311 60.850 62.100 0.103 0.000 1.453 325 T CB 0.359 69.314 68.868 0.145 0.000 1.066 325 T HN 0.582 nan 8.240 nan 0.000 0.655 326 P HA 0.306 nan 4.420 nan 0.000 0.272 326 P C -0.081 177.231 177.300 0.021 0.000 1.230 326 P CA -0.298 62.821 63.100 0.032 0.000 0.788 326 P CB 0.914 32.614 31.700 -0.001 0.000 0.949 327 E N 0.933 121.133 120.200 -0.000 0.000 2.369 327 E HA 0.250 4.601 4.350 0.001 0.000 0.255 327 E C -2.027 174.574 176.600 0.003 0.000 1.172 327 E CA -1.821 54.581 56.400 0.003 0.000 0.932 327 E CB -0.945 28.749 29.700 -0.011 0.000 1.040 327 E HN 0.342 nan 8.360 nan 0.000 0.454 328 P HA 0.077 nan 4.420 nan 0.000 0.267 328 P C 0.477 177.779 177.300 0.003 0.000 1.209 328 P CA 0.885 63.989 63.100 0.005 0.000 0.763 328 P CB 0.331 32.036 31.700 0.007 0.000 0.816 329 G N 2.081 110.883 108.800 0.002 0.000 2.168 329 G HA2 -0.314 3.646 3.960 0.001 0.000 0.263 329 G HA3 -0.314 3.646 3.960 0.001 0.000 0.263 329 G C 0.243 175.144 174.900 0.001 0.000 0.977 329 G CA 0.002 45.103 45.100 0.002 0.000 0.659 329 G HN 0.636 nan 8.290 nan 0.000 0.533 330 E N 0.994 121.193 120.200 -0.002 0.000 2.366 330 E HA 0.222 4.573 4.350 0.001 0.000 0.266 330 E C 0.026 176.627 176.600 0.002 0.000 1.015 330 E CA -0.520 55.878 56.400 -0.004 0.000 0.906 330 E CB 0.298 29.990 29.700 -0.014 0.000 0.979 330 E HN 0.222 nan 8.360 nan 0.000 0.443 331 D N 5.946 126.351 120.400 0.007 0.000 2.487 331 D HA -0.036 4.605 4.640 0.001 0.000 0.243 331 D C -1.406 174.907 176.300 0.020 0.000 1.154 331 D CA -1.429 52.580 54.000 0.014 0.000 0.876 331 D CB 1.240 42.053 40.800 0.021 0.000 1.161 331 D HN 0.385 nan 8.370 nan 0.000 0.478 332 P HA -0.150 nan 4.420 nan 0.000 0.221 332 P C 1.085 178.416 177.300 0.051 0.000 1.145 332 P CA 0.932 64.045 63.100 0.022 0.000 0.795 332 P CB 0.344 32.049 31.700 0.007 0.000 0.775 333 R N -0.426 120.108 120.500 0.056 0.000 2.090 333 R HA -0.018 4.323 4.340 0.001 0.000 0.228 333 R C 2.340 178.704 176.300 0.107 0.000 1.110 333 R CA 0.946 57.100 56.100 0.089 0.000 0.973 333 R CB -0.804 29.541 30.300 0.075 0.000 0.869 333 R HN 0.101 nan 8.270 nan 0.000 0.440 334 V N 0.469 120.425 119.914 0.069 0.000 2.453 334 V HA -0.194 3.927 4.120 0.001 0.000 0.247 334 V C 2.070 178.204 176.094 0.068 0.000 1.048 334 V CA 2.003 64.335 62.300 0.052 0.000 1.049 334 V CB -0.442 31.392 31.823 0.019 0.000 0.672 334 V HN 0.383 nan 8.190 nan 0.000 0.457 335 T N -0.168 114.432 114.554 0.076 0.000 2.684 335 T HA -0.268 4.082 4.350 0.001 0.000 0.267 335 T C 2.039 176.891 174.700 0.253 0.000 1.036 335 T CA 1.953 64.126 62.100 0.122 0.000 1.148 335 T CB -0.272 68.632 68.868 0.060 0.000 0.863 335 T HN 0.385 nan 8.240 nan 0.000 0.436 336 R N 0.835 121.477 120.500 0.236 0.000 2.073 336 R HA -0.057 4.283 4.340 0.001 0.000 0.234 336 R C 2.619 179.216 176.300 0.495 0.000 1.134 336 R CA 1.478 57.804 56.100 0.376 0.000 0.952 336 R CB -0.457 30.016 30.300 0.288 0.000 0.850 336 R HN 0.386 nan 8.270 nan 0.000 0.433 337 A N 2.067 125.084 122.820 0.328 0.000 1.873 337 A HA -0.208 4.112 4.320 0.001 0.000 0.215 337 A C 2.011 179.679 177.584 0.139 0.000 1.186 337 A CA 1.831 53.956 52.037 0.147 0.000 0.616 337 A CB -0.500 18.467 19.000 -0.055 0.000 0.823 337 A HN 0.561 nan 8.150 nan 0.000 0.442 338 K N -2.050 118.424 120.400 0.123 0.000 2.147 338 K HA -0.155 4.165 4.320 0.001 0.000 0.205 338 K C 1.737 178.457 176.600 0.200 0.000 1.049 338 K CA 1.737 58.079 56.287 0.091 0.000 0.936 338 K CB -0.508 31.922 32.500 -0.117 0.000 0.722 338 K HN 0.458 nan 8.250 nan 0.000 0.446 339 Y N 0.125 120.560 120.300 0.226 0.000 2.395 339 Y HA -0.056 4.493 4.550 -0.001 0.000 0.293 339 Y C 2.083 178.049 175.900 0.111 0.000 1.123 339 Y CA 0.864 59.147 58.100 0.304 0.000 1.227 339 Y CB -0.097 38.581 38.460 0.363 0.000 1.012 339 Y HN 0.129 nan 8.280 nan 0.000 0.552 340 F N 0.270 120.137 119.950 -0.139 0.000 2.113 340 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 340 F C 1.926 177.504 175.800 -0.368 0.000 1.103 340 F CA 1.435 58.966 58.000 -0.782 0.000 1.248 340 F CB -0.722 37.915 39.000 -0.604 0.000 0.999 340 F HN -0.069 nan 8.300 nan 0.000 0.475 341 I N 0.403 120.711 120.570 -0.437 0.000 2.208 341 I HA -0.308 3.863 4.170 0.001 0.000 0.245 341 I C 2.788 178.774 176.117 -0.219 0.000 1.097 341 I CA 1.544 62.581 61.300 -0.439 0.000 1.363 341 I CB -0.569 37.350 38.000 -0.134 0.000 1.051 341 I HN 0.171 nan 8.210 nan 0.000 0.413 342 R N 1.060 121.487 120.500 -0.122 0.000 2.080 342 R HA -0.225 4.115 4.340 0.001 0.000 0.236 342 R C 1.845 178.072 176.300 -0.121 0.000 1.137 342 R CA 2.322 58.346 56.100 -0.126 0.000 0.943 342 R CB -0.281 29.910 30.300 -0.182 0.000 0.846 342 R HN 0.293 nan 8.270 nan 0.000 0.431 343 D N 0.519 120.842 120.400 -0.127 0.000 2.182 343 D HA -0.149 4.491 4.640 0.001 0.000 0.201 343 D C 1.784 177.952 176.300 -0.220 0.000 0.986 343 D CA 0.966 54.906 54.000 -0.099 0.000 0.847 343 D CB -0.189 40.655 40.800 0.074 0.000 0.942 343 D HN 0.353 nan 8.370 nan 0.000 0.467 344 E N -0.427 119.509 120.200 -0.441 0.000 2.153 344 E HA -0.135 4.216 4.350 0.001 0.000 0.194 344 E C 1.933 178.231 176.600 -0.505 0.000 0.988 344 E CA 0.579 56.659 56.400 -0.533 0.000 0.811 344 E CB -0.194 29.006 29.700 -0.833 0.000 0.746 344 E HN 0.407 nan 8.360 nan 0.000 0.466 345 F N 0.421 120.128 119.950 -0.404 0.000 2.270 345 F HA 0.012 4.539 4.527 -0.000 0.000 0.295 345 F C 2.316 177.869 175.800 -0.412 0.000 1.087 345 F CA 0.401 58.089 58.000 -0.519 0.000 1.365 345 F CB -0.183 38.336 39.000 -0.802 0.000 1.056 345 F HN -0.084 nan 8.300 nan 0.000 0.506 346 L N -0.333 120.795 121.223 -0.157 0.000 2.093 346 L HA -0.176 4.164 4.340 0.001 0.000 0.208 346 L C 2.462 179.258 176.870 -0.124 0.000 1.085 346 L CA 1.137 55.880 54.840 -0.162 0.000 0.755 346 L CB -0.530 41.457 42.059 -0.121 0.000 0.904 346 L HN 0.055 nan 8.230 nan 0.000 0.435 347 R N 0.089 120.529 120.500 -0.099 0.000 2.117 347 R HA -0.172 4.169 4.340 0.001 0.000 0.243 347 R C 2.201 178.475 176.300 -0.043 0.000 1.143 347 R CA 1.421 57.486 56.100 -0.057 0.000 0.968 347 R CB -0.367 29.898 30.300 -0.057 0.000 0.863 347 R HN 0.384 nan 8.270 nan 0.000 0.444 348 I N 0.251 120.790 120.570 -0.051 0.000 2.233 348 I HA -0.230 3.941 4.170 0.001 0.000 0.243 348 I C 2.516 178.562 176.117 -0.119 0.000 1.093 348 I CA 1.389 62.688 61.300 -0.001 0.000 1.380 348 I CB -0.378 37.688 38.000 0.111 0.000 1.067 348 I HN 0.204 nan 8.210 nan 0.000 0.413 349 S N -0.487 114.979 115.700 -0.389 0.000 2.423 349 S HA -0.129 4.342 4.470 0.001 0.000 0.231 349 S C 1.944 176.407 174.600 -0.229 0.000 1.014 349 S CA 1.477 59.067 58.200 -1.017 0.000 0.965 349 S CB -0.728 61.720 63.200 -1.254 0.000 0.785 349 S HN 0.321 nan 8.310 nan 0.000 0.495 350 T N 2.394 116.886 114.554 -0.104 0.000 2.821 350 T HA 0.189 4.540 4.350 0.001 0.000 0.267 350 T C 1.982 176.735 174.700 0.088 0.000 1.046 350 T CA 1.176 63.283 62.100 0.011 0.000 1.139 350 T CB -0.644 68.220 68.868 -0.007 0.000 0.871 350 T HN 0.623 nan 8.240 nan 0.000 0.454 351 A N 1.260 124.136 122.820 0.093 0.000 2.216 351 A HA 0.243 4.563 4.320 0.001 0.000 0.214 351 A C 1.182 178.861 177.584 0.157 0.000 1.160 351 A CA 0.840 52.943 52.037 0.111 0.000 0.725 351 A CB -0.294 18.758 19.000 0.086 0.000 0.784 351 A HN 0.574 nan 8.150 nan 0.000 0.472 352 S N -5.564 110.299 115.700 0.272 0.000 2.636 352 S HA 0.618 5.088 4.470 0.001 0.000 0.268 352 S C 0.689 175.444 174.600 0.258 0.000 1.159 352 S CA 0.151 58.484 58.200 0.222 0.000 0.815 352 S CB 0.861 64.154 63.200 0.156 0.000 1.130 352 S HN 1.874 nan 8.310 nan 0.000 0.471 353 G N 0.750 109.588 108.800 0.063 0.000 3.757 353 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 353 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 353 G C -0.461 174.436 174.900 -0.004 0.000 1.411 353 G CA 0.342 45.454 45.100 0.020 0.000 0.896 353 G HN 1.709 nan 8.290 nan 0.000 0.581 354 D N 0.983 121.417 120.400 0.057 0.000 3.688 354 D HA 0.112 4.753 4.640 0.001 0.000 0.214 354 D C 1.608 177.880 176.300 -0.048 0.000 1.071 354 D CA 2.858 56.872 54.000 0.023 0.000 1.124 354 D CB -1.305 39.518 40.800 0.038 0.000 0.760 354 D HN 2.204 nan 8.370 nan 0.000 0.383 355 G N 2.603 111.319 108.800 -0.141 0.000 2.396 355 G HA2 -0.468 3.492 3.960 0.001 0.000 0.242 355 G HA3 -0.468 3.492 3.960 0.001 0.000 0.242 355 G C 1.330 176.088 174.900 -0.236 0.000 1.069 355 G CA 0.640 45.661 45.100 -0.132 0.000 0.633 355 G HN 0.543 nan 8.290 nan 0.000 0.517 356 R N 0.837 121.209 120.500 -0.214 0.000 2.075 356 R HA 0.078 4.419 4.340 0.001 0.000 0.232 356 R C 1.266 177.443 176.300 -0.205 0.000 1.126 356 R CA 1.749 57.717 56.100 -0.221 0.000 0.963 356 R CB -0.289 29.823 30.300 -0.313 0.000 0.858 356 R HN 0.883 nan 8.270 nan 0.000 0.435 357 H N -3.983 114.811 119.070 -0.461 0.000 3.017 357 H HA 0.471 5.028 4.556 0.001 0.000 0.346 357 H C -1.450 173.656 175.328 -0.369 0.000 1.286 357 H CA -1.246 54.595 56.048 -0.346 0.000 1.120 357 H CB 1.147 30.735 29.762 -0.290 0.000 1.860 357 H HN -0.164 nan 8.280 nan 0.000 0.542 358 Y N -0.317 120.154 120.300 0.285 0.000 2.605 358 Y HA 0.468 5.019 4.550 0.001 0.000 0.343 358 Y C -0.585 175.358 175.900 0.071 0.000 1.036 358 Y CA -1.131 57.048 58.100 0.132 0.000 1.065 358 Y CB 2.351 40.729 38.460 -0.137 0.000 1.288 358 Y HN 0.794 nan 8.280 nan 0.000 0.481 359 C N 2.676 121.931 119.300 -0.074 0.000 2.281 359 C HA 0.588 5.049 4.460 0.001 0.000 0.323 359 C C -1.364 173.451 174.990 -0.291 0.000 1.270 359 C CA -0.853 58.064 59.018 -0.169 0.000 1.559 359 C CB -1.621 25.863 27.740 -0.426 0.000 2.239 359 C HN 0.683 nan 8.230 nan 0.000 0.488 360 Y N 7.500 127.818 120.300 0.029 0.000 2.491 360 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 360 Y C -1.772 174.104 175.900 -0.041 0.000 0.969 360 Y CA -2.688 55.406 58.100 -0.010 0.000 1.241 360 Y CB 0.502 39.016 38.460 0.089 0.000 1.105 360 Y HN 0.589 nan 8.280 nan 0.000 0.503 361 P HA 0.241 nan 4.420 nan 0.000 0.276 361 P C -0.775 176.282 177.300 -0.404 0.000 1.244 361 P CA -0.010 62.956 63.100 -0.222 0.000 0.801 361 P CB 1.626 33.097 31.700 -0.381 0.000 1.006 362 H N 0.459 119.369 119.070 -0.266 0.000 3.029 362 H HA 0.258 4.814 4.556 0.000 0.000 0.358 362 H C -0.762 174.335 175.328 -0.385 0.000 1.129 362 H CA -0.350 55.539 56.048 -0.265 0.000 1.230 362 H CB 0.935 30.664 29.762 -0.055 0.000 1.827 362 H HN 0.304 nan 8.280 nan 0.000 0.530 363 F N 2.508 122.441 119.950 -0.028 0.000 2.421 363 F HA 0.244 4.777 4.527 0.011 0.000 0.358 363 F C 1.156 176.891 175.800 -0.108 0.000 1.115 363 F CA -0.148 57.799 58.000 -0.090 0.000 1.160 363 F CB 1.114 40.051 39.000 -0.106 0.000 1.123 363 F HN 0.382 nan 8.300 nan 0.000 0.508 364 T N -0.049 114.507 114.554 0.003 0.000 2.887 364 T HA 0.561 4.911 4.350 0.001 0.000 0.292 364 T C -1.199 173.454 174.700 -0.079 0.000 1.087 364 T CA -0.962 61.058 62.100 -0.134 0.000 1.009 364 T CB 1.797 70.405 68.868 -0.434 0.000 1.203 364 T HN 0.681 nan 8.240 nan 0.000 0.518 365 C N 2.059 121.296 119.300 -0.104 0.000 3.078 365 C HA 0.758 5.218 4.460 0.001 0.000 0.320 365 C C 1.741 176.674 174.990 -0.094 0.000 1.039 365 C CA 0.050 59.024 59.018 -0.072 0.000 1.386 365 C CB -0.987 26.722 27.740 -0.051 0.000 1.836 365 C HN 1.184 nan 8.230 nan 0.000 0.514 366 A N 2.838 125.604 122.820 -0.089 0.000 2.032 366 A HA -0.131 4.190 4.320 0.001 0.000 0.221 366 A C 1.830 179.360 177.584 -0.091 0.000 1.165 366 A CA 2.554 54.540 52.037 -0.085 0.000 0.645 366 A CB -0.374 18.599 19.000 -0.045 0.000 0.807 366 A HN 1.794 nan 8.150 nan 0.000 0.453 367 V N -2.847 117.009 119.914 -0.096 0.000 3.623 367 V HA 0.157 4.277 4.120 0.001 0.000 0.271 367 V C 0.286 176.317 176.094 -0.106 0.000 1.248 367 V CA 0.775 63.005 62.300 -0.117 0.000 1.156 367 V CB -0.359 31.369 31.823 -0.158 0.000 0.870 367 V HN 0.361 nan 8.190 nan 0.000 0.453 368 D N 0.849 121.195 120.400 -0.089 0.000 2.485 368 D HA 0.267 4.908 4.640 0.001 0.000 0.221 368 D C 1.297 177.550 176.300 -0.078 0.000 1.112 368 D CA 0.169 54.125 54.000 -0.074 0.000 0.911 368 D CB 1.310 42.075 40.800 -0.059 0.000 1.019 368 D HN 0.207 nan 8.370 nan 0.000 0.516 369 T N 2.091 116.597 114.554 -0.080 0.000 2.760 369 T HA -0.240 4.111 4.350 0.001 0.000 0.269 369 T C 1.523 176.179 174.700 -0.073 0.000 1.047 369 T CA 1.515 63.562 62.100 -0.088 0.000 1.139 369 T CB 0.037 68.850 68.868 -0.091 0.000 0.855 369 T HN 0.611 nan 8.240 nan 0.000 0.471 370 E N 1.302 121.470 120.200 -0.054 0.000 2.031 370 E HA -0.233 4.117 4.350 0.001 0.000 0.193 370 E C 2.213 178.793 176.600 -0.033 0.000 0.994 370 E CA 1.524 57.902 56.400 -0.037 0.000 0.800 370 E CB -0.262 29.423 29.700 -0.025 0.000 0.752 370 E HN 0.479 nan 8.360 nan 0.000 0.447 371 N N 0.013 118.687 118.700 -0.042 0.000 2.104 371 N HA -0.168 4.572 4.740 0.001 0.000 0.190 371 N C 1.841 177.307 175.510 -0.072 0.000 1.024 371 N CA 1.780 54.801 53.050 -0.049 0.000 0.853 371 N CB -0.080 38.371 38.487 -0.059 0.000 1.008 371 N HN 0.211 nan 8.380 nan 0.000 0.424 372 I N 0.839 121.355 120.570 -0.090 0.000 2.315 372 I HA -0.168 4.002 4.170 0.001 0.000 0.248 372 I C 2.400 178.512 176.117 -0.009 0.000 1.117 372 I CA 0.951 62.194 61.300 -0.095 0.000 1.404 372 I CB -1.266 36.665 38.000 -0.115 0.000 1.071 372 I HN 0.361 nan 8.210 nan 0.000 0.419 373 R N 1.264 121.759 120.500 -0.008 0.000 2.073 373 R HA -0.202 4.139 4.340 0.001 0.000 0.234 373 R C 2.534 178.888 176.300 0.090 0.000 1.134 373 R CA 1.643 57.775 56.100 0.052 0.000 0.952 373 R CB -0.263 30.040 30.300 0.004 0.000 0.850 373 R HN 0.242 nan 8.270 nan 0.000 0.433 374 R N 0.771 121.295 120.500 0.040 0.000 2.080 374 R HA -0.131 4.209 4.340 0.001 0.000 0.236 374 R C 2.287 178.611 176.300 0.040 0.000 1.137 374 R CA 2.304 58.429 56.100 0.042 0.000 0.943 374 R CB -0.580 29.736 30.300 0.027 0.000 0.846 374 R HN 0.316 nan 8.270 nan 0.000 0.431 375 V N -1.311 118.601 119.914 -0.004 0.000 2.427 375 V HA -0.142 3.979 4.120 0.001 0.000 0.248 375 V C 2.118 178.176 176.094 -0.059 0.000 1.051 375 V CA 1.704 63.961 62.300 -0.071 0.000 1.048 375 V CB -1.036 30.628 31.823 -0.265 0.000 0.666 375 V HN 0.317 nan 8.190 nan 0.000 0.456 376 F N 2.244 122.144 119.950 -0.083 0.000 2.293 376 F HA 0.023 4.549 4.527 -0.000 0.000 0.300 376 F C 2.038 177.834 175.800 -0.008 0.000 1.086 376 F CA 1.884 59.870 58.000 -0.023 0.000 1.375 376 F CB -0.614 38.393 39.000 0.012 0.000 1.045 376 F HN 0.227 nan 8.300 nan 0.000 0.516 377 N N -0.403 118.293 118.700 -0.007 0.000 2.270 377 N HA -0.197 4.544 4.740 0.001 0.000 0.181 377 N C 1.499 176.959 175.510 -0.085 0.000 1.016 377 N CA 0.835 53.855 53.050 -0.050 0.000 0.870 377 N CB -0.175 38.343 38.487 0.053 0.000 0.979 377 N HN 0.227 nan 8.380 nan 0.000 0.431 378 D N 0.673 121.050 120.400 -0.039 0.000 2.144 378 D HA -0.058 4.582 4.640 0.001 0.000 0.200 378 D C 1.774 178.049 176.300 -0.041 0.000 0.978 378 D CA 0.630 54.651 54.000 0.035 0.000 0.833 378 D CB -0.090 40.835 40.800 0.208 0.000 0.961 378 D HN 0.232 nan 8.370 nan 0.000 0.470 379 C N 0.500 119.682 119.300 -0.197 0.000 2.429 379 C HA -0.009 4.451 4.460 0.001 0.000 0.277 379 C C 2.674 177.477 174.990 -0.312 0.000 1.262 379 C CA 0.271 59.122 59.018 -0.279 0.000 1.733 379 C CB -0.890 26.622 27.740 -0.379 0.000 2.010 379 C HN 0.383 nan 8.230 nan 0.000 0.483 380 R N 0.708 120.968 120.500 -0.400 0.000 2.096 380 R HA -0.162 4.178 4.340 0.001 0.000 0.235 380 R C 1.765 178.023 176.300 -0.071 0.000 1.127 380 R CA 1.917 57.899 56.100 -0.198 0.000 0.968 380 R CB -0.447 29.756 30.300 -0.162 0.000 0.861 380 R HN 0.554 nan 8.270 nan 0.000 0.440 381 D N 0.458 120.812 120.400 -0.076 0.000 2.183 381 D HA -0.064 4.576 4.640 0.001 0.000 0.203 381 D C 1.691 177.951 176.300 -0.066 0.000 0.969 381 D CA 0.831 54.808 54.000 -0.038 0.000 0.842 381 D CB 0.131 40.923 40.800 -0.013 0.000 0.957 381 D HN 0.137 nan 8.370 nan 0.000 0.484 382 I N 0.112 120.605 120.570 -0.129 0.000 2.286 382 I HA -0.176 3.995 4.170 0.001 0.000 0.245 382 I C 2.163 178.149 176.117 -0.218 0.000 1.104 382 I CA 0.686 61.839 61.300 -0.245 0.000 1.397 382 I CB -0.128 37.589 38.000 -0.471 0.000 1.072 382 I HN 0.079 nan 8.210 nan 0.000 0.417 383 I N 0.136 120.598 120.570 -0.180 0.000 2.315 383 I HA -0.245 3.925 4.170 0.001 0.000 0.248 383 I C 2.501 178.544 176.117 -0.123 0.000 1.117 383 I CA 1.039 62.228 61.300 -0.184 0.000 1.404 383 I CB -0.451 37.435 38.000 -0.190 0.000 1.071 383 I HN 0.299 nan 8.210 nan 0.000 0.419 384 Q N 0.725 120.507 119.800 -0.029 0.000 2.137 384 Q HA -0.061 4.279 4.340 0.001 0.000 0.198 384 Q C 2.285 178.289 176.000 0.007 0.000 0.960 384 Q CA 1.050 56.868 55.803 0.025 0.000 0.847 384 Q CB -0.311 28.458 28.738 0.052 0.000 0.915 384 Q HN 0.499 nan 8.270 nan 0.000 0.448 385 R N -0.606 119.889 120.500 -0.009 0.000 2.152 385 R HA -0.007 4.333 4.340 0.001 0.000 0.232 385 R C 0.682 176.989 176.300 0.012 0.000 1.117 385 R CA 0.896 56.998 56.100 0.003 0.000 0.981 385 R CB 0.105 30.406 30.300 0.001 0.000 0.870 385 R HN 0.205 nan 8.270 nan 0.000 0.451 386 M N 0.000 119.602 119.600 0.004 0.000 2.572 386 M HA 0.000 4.480 4.480 0.001 0.000 0.227 386 M CA 0.000 55.316 55.300 0.027 0.000 0.988 386 M CB 0.000 32.643 32.600 0.072 0.000 1.302 386 M HN 0.000 nan 8.290 nan 0.000 0.411