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 1cg2_1_D DATA FIRST_RESID 26 DATA SEQUENCE QKRDNVLFQA ATDEQPAVIK TLEKLVNIET GTGDAEGIAA AGNFLEAELK DATA SEQUENCE NLGFTVTRSK SAGLVVGDNI VGKIKGRGGK NLLLMSHMDT VYLKGILAKA DATA SEQUENCE PFRVEGDKAY GPGIADDKGG NAVILHTLKL LKEYGVRDYG TITVLFNTDE DATA SEQUENCE EKGSFGSRDL IQEEAKLADY VLSFEPTSAG DEKLSLGTSG IAYVQVNITG DATA SEQUENCE KASHAGAAPE LGVNALVEAS DLVLRTMNID DKAKNLRFNW TIAKAGNVSN DATA SEQUENCE IIPASATLNA DVRYARNEDF DAAMKTLEER AQQKKLPEAD VKVIVTRGRP DATA SEQUENCE AFNAGEGGKK LVDKAVAYYK EAGGTLGVEE RTGGGTDAAY AALSGKPVIE DATA SEQUENCE SLGLPGFGYH SDKAEYVDIS AIPRRLYMAA RLIMDLGAG 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.055 176.000 0.092 0.000 1.003 26 Q CA 0.000 55.867 55.803 0.107 0.000 1.022 26 Q CB 0.000 28.821 28.738 0.139 0.000 1.108 27 K N 1.190 121.644 120.400 0.090 0.000 2.221 27 K HA 0.757 5.077 4.320 -0.000 0.000 0.258 27 K C -0.049 176.607 176.600 0.094 0.000 0.944 27 K CA -0.146 56.181 56.287 0.067 0.000 0.823 27 K CB 1.533 34.063 32.500 0.050 0.000 1.113 27 K HN 0.842 nan 8.250 nan 0.000 0.431 28 R N 1.738 122.277 120.500 0.065 0.000 2.640 28 R HA -0.038 4.301 4.340 -0.000 0.000 0.270 28 R C -0.843 175.537 176.300 0.133 0.000 1.024 28 R CA 0.019 56.174 56.100 0.092 0.000 1.085 28 R CB 0.499 30.744 30.300 -0.091 0.000 0.963 28 R HN 0.870 nan 8.270 nan 0.000 0.426 29 D N 3.787 124.347 120.400 0.265 0.000 2.453 29 D HA 0.026 4.665 4.640 -0.000 0.000 0.223 29 D C 0.347 176.802 176.300 0.258 0.000 1.183 29 D CA -0.167 53.973 54.000 0.234 0.000 0.933 29 D CB 0.349 41.267 40.800 0.197 0.000 1.038 29 D HN 0.463 nan 8.370 nan 0.000 0.513 30 N N 2.281 121.076 118.700 0.159 0.000 2.205 30 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 30 N C 1.826 177.459 175.510 0.204 0.000 1.015 30 N CA 0.712 53.849 53.050 0.146 0.000 0.862 30 N CB 0.280 38.812 38.487 0.076 0.000 0.986 30 N HN 0.305 nan 8.380 nan 0.000 0.429 31 V N 1.244 121.282 119.914 0.207 0.000 2.358 31 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 31 V C 2.375 178.598 176.094 0.215 0.000 1.047 31 V CA 0.976 63.413 62.300 0.229 0.000 1.035 31 V CB -0.525 31.483 31.823 0.308 0.000 0.658 31 V HN 0.162 nan 8.190 nan 0.000 0.452 32 L N -0.407 120.916 121.223 0.167 0.000 2.027 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 32 L C 2.187 179.173 176.870 0.194 0.000 1.074 32 L CA 1.933 56.783 54.840 0.017 0.000 0.745 32 L CB -0.800 41.179 42.059 -0.134 0.000 0.898 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 F N -0.310 119.752 119.950 0.188 0.000 2.161 33 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 33 F C 2.816 178.637 175.800 0.035 0.000 1.089 33 F CA 1.926 59.973 58.000 0.079 0.000 1.282 33 F CB -0.563 38.363 39.000 -0.123 0.000 1.010 33 F HN 0.182 nan 8.300 nan 0.000 0.485 34 Q N 0.157 120.065 119.800 0.180 0.000 2.050 34 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 34 Q C 2.593 178.592 176.000 -0.001 0.000 0.980 34 Q CA 1.394 57.252 55.803 0.090 0.000 0.840 34 Q CB -0.902 27.912 28.738 0.127 0.000 0.898 34 Q HN 0.609 nan 8.270 nan 0.000 0.424 35 A N 0.472 123.307 122.820 0.025 0.000 1.902 35 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 35 A C 2.485 180.041 177.584 -0.047 0.000 1.181 35 A CA 2.133 54.175 52.037 0.009 0.000 0.623 35 A CB -1.234 17.786 19.000 0.034 0.000 0.818 35 A HN 0.777 nan 8.150 nan 0.000 0.443 36 A N -0.930 121.832 122.820 -0.097 0.000 1.902 36 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 36 A C 2.300 179.762 177.584 -0.203 0.000 1.181 36 A CA 2.320 54.272 52.037 -0.141 0.000 0.623 36 A CB -1.286 17.614 19.000 -0.168 0.000 0.818 36 A HN 0.439 nan 8.150 nan 0.000 0.443 37 T N -0.181 114.193 114.554 -0.300 0.000 2.867 37 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 37 T C 1.840 176.467 174.700 -0.122 0.000 1.057 37 T CA 1.776 63.729 62.100 -0.245 0.000 1.136 37 T CB -0.792 67.916 68.868 -0.265 0.000 0.874 37 T HN 0.769 nan 8.240 nan 0.000 0.466 38 D N 1.599 121.949 120.400 -0.085 0.000 2.218 38 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 38 D C 2.118 178.390 176.300 -0.046 0.000 0.976 38 D CA 0.814 54.789 54.000 -0.042 0.000 0.853 38 D CB -0.363 40.430 40.800 -0.012 0.000 0.939 38 D HN 0.280 nan 8.370 nan 0.000 0.481 39 E N -0.369 119.792 120.200 -0.064 0.000 2.216 39 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 39 E C 2.179 178.694 176.600 -0.141 0.000 0.988 39 E CA 0.581 56.931 56.400 -0.083 0.000 0.834 39 E CB -0.175 29.486 29.700 -0.065 0.000 0.772 39 E HN 0.761 nan 8.360 nan 0.000 0.479 40 Q N 0.774 120.505 119.800 -0.115 0.000 2.065 40 Q HA -0.183 4.157 4.340 -0.000 0.000 0.213 40 Q C -0.767 175.175 176.000 -0.096 0.000 1.012 40 Q CA 2.980 58.721 55.803 -0.104 0.000 0.876 40 Q CB -0.726 27.968 28.738 -0.074 0.000 0.954 40 Q HN 0.192 nan 8.270 nan 0.000 0.413 41 P HA -0.152 nan 4.420 nan 0.000 0.218 41 P C 0.728 177.993 177.300 -0.060 0.000 1.149 41 P CA 1.981 65.057 63.100 -0.040 0.000 0.817 41 P CB -0.164 31.524 31.700 -0.020 0.000 0.785 42 A N 0.000 122.758 122.820 -0.103 0.000 1.930 42 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 42 A C 2.476 179.903 177.584 -0.262 0.000 1.175 42 A CA 1.447 53.420 52.037 -0.106 0.000 0.627 42 A CB -1.550 17.417 19.000 -0.055 0.000 0.815 42 A HN 0.056 nan 8.150 nan 0.000 0.443 43 V N 0.330 119.940 119.914 -0.506 0.000 2.295 43 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 43 V C 2.385 178.408 176.094 -0.117 0.000 1.049 43 V CA 2.052 64.037 62.300 -0.525 0.000 1.024 43 V CB -0.679 30.924 31.823 -0.366 0.000 0.648 43 V HN 0.582 nan 8.190 nan 0.000 0.447 44 I N 0.473 121.009 120.570 -0.057 0.000 2.361 44 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 44 I C 2.813 178.944 176.117 0.024 0.000 1.133 44 I CA 1.803 63.132 61.300 0.049 0.000 1.413 44 I CB -0.607 37.444 38.000 0.084 0.000 1.073 44 I HN 0.395 nan 8.210 nan 0.000 0.424 45 K N 0.355 120.750 120.400 -0.008 0.000 2.103 45 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 45 K C 2.019 178.590 176.600 -0.049 0.000 1.052 45 K CA 1.904 58.172 56.287 -0.032 0.000 0.945 45 K CB -1.526 30.979 32.500 0.007 0.000 0.722 45 K HN 0.277 nan 8.250 nan 0.000 0.443 46 T N 1.435 116.021 114.554 0.054 0.000 2.777 46 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 46 T C 2.000 176.672 174.700 -0.046 0.000 1.040 46 T CA 1.249 63.414 62.100 0.108 0.000 1.141 46 T CB -0.270 68.809 68.868 0.352 0.000 0.868 46 T HN 0.336 nan 8.240 nan 0.000 0.444 47 L N 0.738 121.938 121.223 -0.039 0.000 2.012 47 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 47 L C 2.799 179.487 176.870 -0.303 0.000 1.073 47 L CA 1.608 56.408 54.840 -0.066 0.000 0.748 47 L CB -0.524 41.589 42.059 0.089 0.000 0.891 47 L HN 0.368 nan 8.230 nan 0.000 0.431 48 E N 0.081 119.911 120.200 -0.617 0.000 2.085 48 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 48 E C 2.419 178.653 176.600 -0.610 0.000 0.994 48 E CA 1.700 57.398 56.400 -1.169 0.000 0.801 48 E CB 0.135 29.159 29.700 -1.126 0.000 0.743 48 E HN 0.135 nan 8.360 nan 0.000 0.453 49 K N 0.288 120.426 120.400 -0.438 0.000 2.009 49 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 49 K C 2.228 178.524 176.600 -0.507 0.000 1.049 49 K CA 1.432 57.447 56.287 -0.454 0.000 0.929 49 K CB -0.723 31.480 32.500 -0.494 0.000 0.714 49 K HN 0.285 nan 8.250 nan 0.000 0.440 50 L N 0.046 120.995 121.223 -0.455 0.000 2.027 50 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 50 L C 2.534 179.264 176.870 -0.234 0.000 1.074 50 L CA 1.348 55.974 54.840 -0.356 0.000 0.745 50 L CB -0.551 41.367 42.059 -0.234 0.000 0.898 50 L HN 0.101 nan 8.230 nan 0.000 0.433 51 V N 0.195 119.996 119.914 -0.188 0.000 2.469 51 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 51 V C 1.940 177.964 176.094 -0.116 0.000 1.064 51 V CA 1.604 63.844 62.300 -0.101 0.000 1.066 51 V CB -0.683 31.153 31.823 0.021 0.000 0.667 51 V HN 0.503 nan 8.190 nan 0.000 0.461 52 N N -0.176 118.417 118.700 -0.178 0.000 2.521 52 N HA 0.100 4.840 4.740 -0.000 0.000 0.188 52 N C 0.429 175.859 175.510 -0.134 0.000 1.146 52 N CA 0.538 53.502 53.050 -0.145 0.000 0.893 52 N CB 0.123 38.508 38.487 -0.170 0.000 0.975 52 N HN 0.426 nan 8.380 nan 0.000 0.451 53 I N 1.674 122.152 120.570 -0.152 0.000 2.337 53 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 53 I C -0.057 176.010 176.117 -0.083 0.000 1.041 53 I CA -0.458 60.767 61.300 -0.125 0.000 1.199 53 I CB 0.838 38.740 38.000 -0.163 0.000 1.370 53 I HN -0.233 nan 8.210 nan 0.000 0.470 54 E N 4.416 124.583 120.200 -0.055 0.000 2.415 54 E HA 0.033 4.383 4.350 -0.000 0.000 0.260 54 E C 0.265 176.861 176.600 -0.007 0.000 1.016 54 E CA 0.273 56.657 56.400 -0.026 0.000 0.924 54 E CB 0.528 30.221 29.700 -0.012 0.000 0.961 54 E HN 0.596 nan 8.360 nan 0.000 0.459 55 T N -0.025 114.539 114.554 0.016 0.000 3.584 55 T HA 0.309 4.659 4.350 -0.000 0.000 0.259 55 T C 0.462 175.200 174.700 0.064 0.000 1.009 55 T CA -0.750 61.368 62.100 0.031 0.000 1.103 55 T CB 0.419 69.298 68.868 0.019 0.000 1.099 55 T HN 0.381 nan 8.240 nan 0.000 0.539 56 G N 1.587 110.431 108.800 0.073 0.000 2.380 56 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 56 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 56 G C 0.272 175.204 174.900 0.052 0.000 1.298 56 G CA -0.460 44.687 45.100 0.079 0.000 0.878 56 G HN 0.466 nan 8.290 nan 0.000 0.542 57 T N 1.302 115.883 114.554 0.044 0.000 2.849 57 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 57 T C 1.662 176.381 174.700 0.032 0.000 1.010 57 T CA 1.261 63.383 62.100 0.037 0.000 1.161 57 T CB 0.552 69.436 68.868 0.027 0.000 0.989 57 T HN 1.803 nan 8.240 nan 0.000 0.523 58 G N 3.118 111.937 108.800 0.032 0.000 2.397 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.211 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.211 58 G C 0.171 175.085 174.900 0.023 0.000 1.077 58 G CA -0.110 45.005 45.100 0.026 0.000 0.649 58 G HN 0.774 nan 8.290 nan 0.000 0.511 59 D N 2.496 122.911 120.400 0.024 0.000 2.449 59 D HA 0.429 5.068 4.640 -0.000 0.000 0.278 59 D C 1.803 178.112 176.300 0.016 0.000 1.417 59 D CA 0.991 55.002 54.000 0.019 0.000 1.192 59 D CB 0.312 41.125 40.800 0.021 0.000 1.129 59 D HN 0.654 nan 8.370 nan 0.000 0.539 60 A N 3.906 126.735 122.820 0.014 0.000 1.917 60 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 60 A C 2.174 179.764 177.584 0.009 0.000 1.182 60 A CA 2.489 54.534 52.037 0.013 0.000 0.633 60 A CB -0.785 18.221 19.000 0.011 0.000 0.819 60 A HN 0.602 nan 8.150 nan 0.000 0.448 61 E N -1.034 119.170 120.200 0.006 0.000 2.017 61 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 61 E C 2.474 179.072 176.600 -0.003 0.000 0.997 61 E CA 1.856 58.257 56.400 0.001 0.000 0.804 61 E CB -1.759 27.940 29.700 -0.001 0.000 0.757 61 E HN 0.760 nan 8.360 nan 0.000 0.448 62 G N 0.603 109.400 108.800 -0.004 0.000 2.446 62 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.217 62 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.217 62 G C 1.696 176.590 174.900 -0.009 0.000 1.168 62 G CA 1.179 46.272 45.100 -0.012 0.000 0.771 62 G HN 0.423 nan 8.290 nan 0.000 0.551 63 I N 1.841 122.414 120.570 0.004 0.000 2.361 63 I HA -0.139 4.030 4.170 -0.000 0.000 0.251 63 I C 3.170 179.292 176.117 0.007 0.000 1.133 63 I CA 1.186 62.492 61.300 0.010 0.000 1.413 63 I CB -1.227 36.787 38.000 0.022 0.000 1.073 63 I HN 0.272 nan 8.210 nan 0.000 0.424 64 A N 0.886 123.710 122.820 0.007 0.000 1.872 64 A HA -0.037 4.282 4.320 -0.000 0.000 0.214 64 A C 2.615 180.204 177.584 0.007 0.000 1.187 64 A CA 1.727 53.769 52.037 0.008 0.000 0.614 64 A CB -0.770 18.235 19.000 0.008 0.000 0.826 64 A HN 0.381 nan 8.150 nan 0.000 0.442 65 A N 0.055 122.875 122.820 -0.000 0.000 1.883 65 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 65 A C 2.534 180.123 177.584 0.009 0.000 1.186 65 A CA 2.386 54.423 52.037 -0.001 0.000 0.624 65 A CB -1.153 17.832 19.000 -0.024 0.000 0.822 65 A HN 1.101 nan 8.150 nan 0.000 0.444 66 A N -0.624 122.186 122.820 -0.017 0.000 1.902 66 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 66 A C 2.428 180.014 177.584 0.004 0.000 1.181 66 A CA 2.033 54.056 52.037 -0.024 0.000 0.623 66 A CB -1.414 17.551 19.000 -0.059 0.000 0.818 66 A HN 0.780 nan 8.150 nan 0.000 0.443 67 G N -0.849 107.948 108.800 -0.004 0.000 2.422 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 67 G C 1.453 176.356 174.900 0.004 0.000 1.146 67 G CA 1.671 46.768 45.100 -0.006 0.000 0.769 67 G HN 0.826 nan 8.290 nan 0.000 0.547 68 N N 0.724 119.439 118.700 0.025 0.000 2.120 68 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 68 N C 2.053 177.583 175.510 0.033 0.000 1.024 68 N CA 1.436 54.502 53.050 0.026 0.000 0.852 68 N CB -0.582 37.925 38.487 0.033 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 F N 0.940 120.836 119.950 -0.090 0.000 2.075 69 F HA 0.068 4.595 4.527 -0.000 0.000 0.297 69 F C 2.173 177.891 175.800 -0.135 0.000 1.113 69 F CA 1.246 59.182 58.000 -0.107 0.000 1.218 69 F CB -0.263 38.663 39.000 -0.124 0.000 0.984 69 F HN 0.200 nan 8.300 nan 0.000 0.472 70 L N 0.189 121.331 121.223 -0.134 0.000 2.131 70 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 70 L C 2.513 179.254 176.870 -0.215 0.000 1.092 70 L CA 1.836 56.491 54.840 -0.308 0.000 0.759 70 L CB -0.870 40.914 42.059 -0.458 0.000 0.903 70 L HN 0.313 nan 8.230 nan 0.000 0.435 71 E N 0.540 120.666 120.200 -0.123 0.000 2.047 71 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 71 E C 2.248 178.784 176.600 -0.108 0.000 0.987 71 E CA 1.188 57.546 56.400 -0.070 0.000 0.799 71 E CB 0.016 29.699 29.700 -0.029 0.000 0.752 71 E HN 0.437 nan 8.360 nan 0.000 0.449 72 A N 1.554 124.278 122.820 -0.159 0.000 1.865 72 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 72 A C 2.058 179.511 177.584 -0.217 0.000 1.191 72 A CA 1.689 53.624 52.037 -0.170 0.000 0.623 72 A CB -0.605 18.282 19.000 -0.188 0.000 0.826 72 A HN 0.262 nan 8.150 nan 0.000 0.444 73 E N 0.056 120.030 120.200 -0.378 0.000 2.085 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 73 E C 2.060 178.545 176.600 -0.192 0.000 0.994 73 E CA 1.078 57.265 56.400 -0.355 0.000 0.801 73 E CB -0.488 28.887 29.700 -0.541 0.000 0.743 73 E HN 0.683 nan 8.360 nan 0.000 0.453 74 L N 0.750 121.872 121.223 -0.167 0.000 2.093 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 74 L C 2.608 179.524 176.870 0.077 0.000 1.085 74 L CA 1.112 55.890 54.840 -0.105 0.000 0.755 74 L CB -0.299 41.647 42.059 -0.188 0.000 0.904 74 L HN -0.005 nan 8.230 nan 0.000 0.435 75 K N -0.345 120.067 120.400 0.020 0.000 2.026 75 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 75 K C 1.781 178.407 176.600 0.042 0.000 1.048 75 K CA 1.420 57.733 56.287 0.044 0.000 0.929 75 K CB -0.785 31.715 32.500 -0.000 0.000 0.713 75 K HN 0.434 nan 8.250 nan 0.000 0.439 76 N N 0.766 119.466 118.700 0.000 0.000 2.289 76 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 76 N C 1.417 176.947 175.510 0.033 0.000 1.016 76 N CA 0.972 54.021 53.050 -0.003 0.000 0.872 76 N CB -0.282 38.179 38.487 -0.043 0.000 0.973 76 N HN 0.250 nan 8.380 nan 0.000 0.433 77 L N -0.629 120.648 121.223 0.089 0.000 2.599 77 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 77 L C 1.090 178.050 176.870 0.150 0.000 1.141 77 L CA 0.162 55.098 54.840 0.160 0.000 0.877 77 L CB -0.349 41.879 42.059 0.282 0.000 1.009 77 L HN 0.212 nan 8.230 nan 0.000 0.447 78 G N -0.546 108.316 108.800 0.103 0.000 2.136 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 78 G C 0.071 174.949 174.900 -0.036 0.000 0.989 78 G CA -0.426 44.680 45.100 0.010 0.000 0.682 78 G HN 0.165 nan 8.290 nan 0.000 0.522 79 F N 0.997 120.942 119.950 -0.009 0.000 2.371 79 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 79 F C 1.209 177.005 175.800 -0.007 0.000 1.107 79 F CA 0.126 58.121 58.000 -0.008 0.000 1.137 79 F CB 1.431 40.419 39.000 -0.019 0.000 1.214 79 F HN -0.067 nan 8.300 nan 0.000 0.536 80 T N 3.152 117.815 114.554 0.182 0.000 2.738 80 T HA 0.414 4.763 4.350 -0.000 0.000 0.298 80 T C -0.401 174.372 174.700 0.122 0.000 0.962 80 T CA -0.485 61.679 62.100 0.106 0.000 0.972 80 T CB 0.391 69.297 68.868 0.062 0.000 0.928 80 T HN 0.201 nan 8.240 nan 0.000 0.474 81 V N 5.025 124.993 119.914 0.090 0.000 2.439 81 V HA 0.596 4.716 4.120 -0.000 0.000 0.282 81 V C 0.667 176.788 176.094 0.045 0.000 1.039 81 V CA -0.779 61.560 62.300 0.065 0.000 0.913 81 V CB 1.315 33.165 31.823 0.045 0.000 0.983 81 V HN 1.038 nan 8.190 nan 0.000 0.460 82 T N 2.687 117.265 114.554 0.039 0.000 2.893 82 T HA 0.724 5.074 4.350 -0.000 0.000 0.291 82 T C -0.548 174.169 174.700 0.029 0.000 1.028 82 T CA -1.022 61.096 62.100 0.031 0.000 0.995 82 T CB 1.860 70.745 68.868 0.028 0.000 1.051 82 T HN 0.535 nan 8.240 nan 0.000 0.470 83 R N 0.913 121.429 120.500 0.025 0.000 2.532 83 R HA 0.689 5.029 4.340 -0.000 0.000 0.295 83 R C -0.591 175.722 176.300 0.022 0.000 0.968 83 R CA -0.771 55.345 56.100 0.026 0.000 0.916 83 R CB 1.862 32.177 30.300 0.024 0.000 1.124 83 R HN 0.686 nan 8.270 nan 0.000 0.463 84 S N 1.260 116.974 115.700 0.023 0.000 2.733 84 S HA 0.117 4.587 4.470 -0.000 0.000 0.307 84 S C -0.653 173.959 174.600 0.020 0.000 1.127 84 S CA -0.641 57.571 58.200 0.019 0.000 1.097 84 S CB 0.761 63.970 63.200 0.015 0.000 1.003 84 S HN 0.355 nan 8.310 nan 0.000 0.477 85 K N 3.208 123.619 120.400 0.018 0.000 2.485 85 K HA 0.225 4.545 4.320 -0.000 0.000 0.277 85 K C 0.177 176.788 176.600 0.019 0.000 0.990 85 K CA 0.106 56.404 56.287 0.018 0.000 0.994 85 K CB 0.244 32.754 32.500 0.016 0.000 0.906 85 K HN 0.804 nan 8.250 nan 0.000 0.488 86 S N 2.195 117.908 115.700 0.022 0.000 2.549 86 S HA 0.381 4.851 4.470 -0.000 0.000 0.283 86 S C 0.224 174.838 174.600 0.023 0.000 1.320 86 S CA -0.124 58.091 58.200 0.024 0.000 1.058 86 S CB 0.902 64.121 63.200 0.032 0.000 0.882 86 S HN 0.917 nan 8.310 nan 0.000 0.498 87 A N 2.991 125.825 122.820 0.023 0.000 2.445 87 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 87 A C 1.236 178.839 177.584 0.032 0.000 1.075 87 A CA 0.313 52.364 52.037 0.024 0.000 0.777 87 A CB -0.860 18.153 19.000 0.022 0.000 1.013 87 A HN 1.667 nan 8.150 nan 0.000 0.493 88 G N -1.779 107.034 108.800 0.022 0.000 2.562 88 G HA2 0.151 4.111 3.960 -0.000 0.000 0.250 88 G HA3 0.151 4.111 3.960 -0.000 0.000 0.250 88 G C 0.602 175.510 174.900 0.013 0.000 1.269 88 G CA 0.588 45.697 45.100 0.016 0.000 0.919 88 G HN 2.307 nan 8.290 nan 0.000 0.574 89 L N -0.533 120.694 121.223 0.007 0.000 2.805 89 L HA 0.683 5.023 4.340 -0.000 0.000 0.237 89 L C 1.234 178.113 176.870 0.016 0.000 1.252 89 L CA 0.785 55.629 54.840 0.006 0.000 1.064 89 L CB -0.601 41.456 42.059 -0.004 0.000 1.361 89 L HN 1.037 nan 8.230 nan 0.000 0.474 90 V N 0.147 120.077 119.914 0.028 0.000 2.546 90 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 90 V C 0.723 176.835 176.094 0.031 0.000 1.050 90 V CA -0.714 61.609 62.300 0.038 0.000 0.981 90 V CB 1.527 33.384 31.823 0.057 0.000 0.990 90 V HN 0.288 nan 8.190 nan 0.000 0.474 91 V N 4.607 124.539 119.914 0.031 0.000 2.614 91 V HA 0.685 4.804 4.120 -0.000 0.000 0.291 91 V C 0.842 176.954 176.094 0.029 0.000 1.049 91 V CA 0.836 63.152 62.300 0.026 0.000 1.038 91 V CB 0.155 31.993 31.823 0.024 0.000 0.980 91 V HN 1.387 nan 8.190 nan 0.000 0.481 92 G N 3.939 112.754 108.800 0.025 0.000 2.699 92 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 92 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 92 G C -1.090 173.827 174.900 0.029 0.000 1.301 92 G CA -0.691 44.425 45.100 0.027 0.000 0.816 92 G HN 0.685 nan 8.290 nan 0.000 0.595 93 D N 0.369 120.787 120.400 0.030 0.000 2.163 93 D HA 0.397 5.037 4.640 -0.000 0.000 0.248 93 D C 0.436 176.762 176.300 0.043 0.000 1.035 93 D CA -0.263 53.756 54.000 0.032 0.000 0.872 93 D CB 0.999 41.816 40.800 0.028 0.000 1.183 93 D HN 0.452 nan 8.370 nan 0.000 0.445 94 N N 1.742 120.469 118.700 0.044 0.000 2.434 94 N HA 0.217 4.957 4.740 -0.000 0.000 0.272 94 N C -0.305 175.243 175.510 0.065 0.000 1.040 94 N CA -0.674 52.411 53.050 0.060 0.000 0.956 94 N CB 1.404 39.917 38.487 0.044 0.000 1.108 94 N HN 0.231 nan 8.380 nan 0.000 0.481 95 I N 3.127 123.760 120.570 0.105 0.000 2.371 95 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 95 I C 0.007 176.166 176.117 0.069 0.000 1.028 95 I CA -0.384 60.982 61.300 0.110 0.000 1.345 95 I CB 0.698 38.810 38.000 0.187 0.000 1.407 95 I HN 0.183 nan 8.210 nan 0.000 0.501 96 V N 5.613 125.544 119.914 0.028 0.000 2.444 96 V HA 0.733 4.853 4.120 -0.000 0.000 0.294 96 V C 0.432 176.524 176.094 -0.002 0.000 1.022 96 V CA -0.550 61.741 62.300 -0.014 0.000 0.850 96 V CB 1.810 33.632 31.823 -0.002 0.000 0.992 96 V HN 0.931 nan 8.190 nan 0.000 0.426 97 G N 3.746 112.520 108.800 -0.044 0.000 2.452 97 G HA2 0.751 4.711 3.960 -0.000 0.000 0.324 97 G HA3 0.751 4.711 3.960 -0.000 0.000 0.324 97 G C -1.065 173.974 174.900 0.232 0.000 1.214 97 G CA -0.648 44.479 45.100 0.045 0.000 0.947 97 G HN 0.568 nan 8.290 nan 0.000 0.478 98 K N 0.878 121.502 120.400 0.374 0.000 2.426 98 K HA 0.649 4.969 4.320 -0.000 0.000 0.251 98 K C -1.531 175.131 176.600 0.103 0.000 0.941 98 K CA -0.757 55.693 56.287 0.272 0.000 0.808 98 K CB 3.196 35.766 32.500 0.115 0.000 1.265 98 K HN 0.430 nan 8.250 nan 0.000 0.432 99 I N 0.886 121.400 120.570 -0.093 0.000 2.722 99 I HA 0.203 4.372 4.170 -0.000 0.000 0.292 99 I C -1.565 174.529 176.117 -0.038 0.000 1.267 99 I CA -0.575 60.554 61.300 -0.285 0.000 1.036 99 I CB 2.028 39.477 38.000 -0.918 0.000 1.281 99 I HN 0.290 nan 8.210 nan 0.000 0.423 100 K N 4.273 124.673 120.400 -0.000 0.000 2.182 100 K HA 0.762 5.082 4.320 -0.000 0.000 0.262 100 K C 0.126 176.735 176.600 0.015 0.000 0.957 100 K CA -0.394 55.930 56.287 0.062 0.000 0.842 100 K CB 1.538 34.042 32.500 0.008 0.000 1.099 100 K HN 0.839 nan 8.250 nan 0.000 0.438 101 G N 0.067 108.824 108.800 -0.071 0.000 2.606 101 G HA2 0.432 4.392 3.960 -0.000 0.000 0.262 101 G HA3 0.432 4.392 3.960 -0.000 0.000 0.262 101 G C 1.111 175.837 174.900 -0.291 0.000 1.394 101 G CA -0.028 44.756 45.100 -0.527 0.000 1.044 101 G HN 0.683 nan 8.290 nan 0.000 0.553 102 R N -1.434 118.875 120.500 -0.317 0.000 2.236 102 R HA 0.479 4.819 4.340 -0.000 0.000 0.208 102 R C 1.223 177.456 176.300 -0.112 0.000 1.036 102 R CA 1.488 57.485 56.100 -0.172 0.000 1.001 102 R CB -0.881 29.327 30.300 -0.153 0.000 0.896 102 R HN 2.376 nan 8.270 nan 0.000 0.464 103 G N -3.352 105.380 108.800 -0.113 0.000 2.306 103 G HA2 0.539 4.498 3.960 -0.000 0.000 0.340 103 G HA3 0.539 4.498 3.960 -0.000 0.000 0.340 103 G C 0.071 174.971 174.900 -0.000 0.000 1.630 103 G CA -0.046 45.031 45.100 -0.037 0.000 0.937 103 G HN 1.543 nan 8.290 nan 0.000 0.693 104 G N 0.902 109.729 108.800 0.045 0.000 2.334 104 G HA2 0.508 4.468 3.960 -0.000 0.000 0.249 104 G HA3 0.508 4.468 3.960 -0.000 0.000 0.249 104 G C -0.922 174.045 174.900 0.112 0.000 1.327 104 G CA -0.353 44.797 45.100 0.084 0.000 0.979 104 G HN 0.796 nan 8.290 nan 0.000 0.471 105 K N 0.802 121.295 120.400 0.154 0.000 2.138 105 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 105 K C -0.171 176.527 176.600 0.163 0.000 1.015 105 K CA -0.421 55.965 56.287 0.164 0.000 0.917 105 K CB 0.280 32.944 32.500 0.273 0.000 1.021 105 K HN 0.501 nan 8.250 nan 0.000 0.485 106 N N 1.273 120.044 118.700 0.118 0.000 2.399 106 N HA 0.426 5.166 4.740 -0.000 0.000 0.295 106 N C -0.459 175.116 175.510 0.109 0.000 1.048 106 N CA -0.454 52.653 53.050 0.094 0.000 0.886 106 N CB 1.332 39.849 38.487 0.049 0.000 1.185 106 N HN 0.269 nan 8.380 nan 0.000 0.487 107 L N 1.231 122.506 121.223 0.085 0.000 2.354 107 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 107 L C -0.952 175.948 176.870 0.050 0.000 1.008 107 L CA -1.117 53.779 54.840 0.094 0.000 0.819 107 L CB 2.166 44.269 42.059 0.072 0.000 1.339 107 L HN 0.217 nan 8.230 nan 0.000 0.420 108 L N 3.146 124.402 121.223 0.056 0.000 2.376 108 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 108 L C -1.335 175.558 176.870 0.039 0.000 0.987 108 L CA -0.103 54.751 54.840 0.023 0.000 0.828 108 L CB 1.598 43.667 42.059 0.016 0.000 1.249 108 L HN 0.397 nan 8.230 nan 0.000 0.409 109 L N 6.068 127.292 121.223 0.001 0.000 2.305 109 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 109 L C -0.467 176.375 176.870 -0.047 0.000 1.013 109 L CA -0.459 54.424 54.840 0.071 0.000 0.819 109 L CB 1.622 43.661 42.059 -0.032 0.000 1.227 109 L HN 0.637 nan 8.230 nan 0.000 0.417 110 M N 2.489 122.144 119.600 0.093 0.000 2.528 110 M HA 0.650 5.129 4.480 -0.000 0.000 0.321 110 M C -0.406 175.968 176.300 0.125 0.000 1.153 110 M CA -0.447 54.863 55.300 0.016 0.000 0.951 110 M CB 2.360 34.978 32.600 0.030 0.000 1.705 110 M HN 0.537 nan 8.290 nan 0.000 0.451 111 S N 0.213 115.960 115.700 0.078 0.000 2.558 111 S HA 0.497 4.966 4.470 -0.000 0.000 0.277 111 S C -1.870 172.884 174.600 0.258 0.000 1.143 111 S CA -0.860 57.445 58.200 0.175 0.000 0.865 111 S CB 1.028 64.356 63.200 0.214 0.000 1.102 111 S HN 0.877 nan 8.310 nan 0.000 0.454 112 H N 1.710 120.881 119.070 0.168 0.000 2.472 112 H HA 0.649 5.204 4.556 -0.000 0.000 0.338 112 H C 0.918 176.307 175.328 0.102 0.000 1.133 112 H CA -0.879 55.250 56.048 0.135 0.000 1.216 112 H CB 0.742 30.553 29.762 0.081 0.000 1.497 112 H HN 0.522 nan 8.280 nan 0.000 0.500 113 M N 0.744 120.459 119.600 0.191 0.000 2.288 113 M HA -0.036 4.444 4.480 -0.000 0.000 0.266 113 M C 0.172 176.545 176.300 0.122 0.000 1.072 113 M CA 0.519 55.861 55.300 0.070 0.000 1.132 113 M CB 0.039 32.659 32.600 0.033 0.000 1.386 113 M HN 0.771 nan 8.290 nan 0.000 0.432 114 D N 1.336 121.873 120.400 0.228 0.000 2.344 114 D HA 0.142 4.782 4.640 -0.000 0.000 0.244 114 D C 0.080 176.532 176.300 0.253 0.000 1.134 114 D CA 0.067 54.179 54.000 0.188 0.000 0.930 114 D CB 0.890 41.758 40.800 0.113 0.000 1.175 114 D HN 0.122 nan 8.370 nan 0.000 0.437 115 T N -3.394 111.260 114.554 0.166 0.000 2.888 115 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 115 T C 0.864 175.599 174.700 0.058 0.000 1.063 115 T CA -0.425 61.782 62.100 0.179 0.000 1.010 115 T CB 1.079 70.126 68.868 0.300 0.000 1.214 115 T HN 0.437 nan 8.240 nan 0.000 0.533 116 V N -1.285 118.566 119.914 -0.105 0.000 3.577 116 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 116 V C -0.329 175.570 176.094 -0.325 0.000 1.317 116 V CA -0.249 61.887 62.300 -0.274 0.000 1.169 116 V CB -2.231 29.286 31.823 -0.509 0.000 1.011 116 V HN 0.707 nan 8.190 nan 0.000 0.426 117 Y N 0.203 120.483 120.300 -0.033 0.000 2.374 117 Y HA 0.694 5.244 4.550 -0.000 0.000 0.322 117 Y C 0.443 176.338 175.900 -0.009 0.000 1.275 117 Y CA -0.888 57.202 58.100 -0.017 0.000 1.307 117 Y CB 1.070 39.528 38.460 -0.004 0.000 1.282 117 Y HN 0.061 nan 8.280 nan 0.000 0.509 118 L N 1.155 122.480 121.223 0.171 0.000 2.375 118 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 118 L C 0.084 177.006 176.870 0.088 0.000 1.058 118 L CA -1.190 53.705 54.840 0.093 0.000 0.803 118 L CB 0.932 43.028 42.059 0.062 0.000 1.212 118 L HN 0.371 nan 8.230 nan 0.000 0.451 119 K N 0.475 120.907 120.400 0.053 0.000 2.469 119 K HA 0.246 4.566 4.320 -0.000 0.000 0.274 119 K C 0.930 177.548 176.600 0.031 0.000 0.983 119 K CA 0.563 56.871 56.287 0.036 0.000 0.974 119 K CB 0.352 32.865 32.500 0.023 0.000 0.913 119 K HN 1.027 nan 8.250 nan 0.000 0.493 120 G N 0.878 109.689 108.800 0.019 0.000 2.176 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 120 G C 0.779 175.688 174.900 0.014 0.000 0.979 120 G CA 0.292 45.400 45.100 0.014 0.000 0.641 120 G HN 0.643 nan 8.290 nan 0.000 0.530 121 I N 0.907 121.488 120.570 0.019 0.000 2.286 121 I HA -0.009 4.161 4.170 -0.000 0.000 0.248 121 I C 2.578 178.677 176.117 -0.029 0.000 1.115 121 I CA 1.804 63.108 61.300 0.007 0.000 1.392 121 I CB -0.274 37.725 38.000 -0.001 0.000 1.065 121 I HN 0.382 nan 8.210 nan 0.000 0.418 122 L N 0.236 121.437 121.223 -0.036 0.000 2.129 122 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 122 L C 2.576 179.439 176.870 -0.012 0.000 1.087 122 L CA 1.387 56.209 54.840 -0.030 0.000 0.757 122 L CB -0.933 41.111 42.059 -0.026 0.000 0.896 122 L HN 0.351 nan 8.230 nan 0.000 0.434 123 A N 0.129 122.945 122.820 -0.007 0.000 2.015 123 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 123 A C 2.533 180.116 177.584 -0.001 0.000 1.163 123 A CA 2.062 54.098 52.037 -0.002 0.000 0.646 123 A CB -0.461 18.539 19.000 0.000 0.000 0.806 123 A HN 0.398 nan 8.150 nan 0.000 0.448 124 K N -1.186 119.214 120.400 0.001 0.000 2.276 124 K HA 0.656 4.976 4.320 -0.000 0.000 0.198 124 K C 0.831 177.431 176.600 -0.000 0.000 1.052 124 K CA 1.102 57.392 56.287 0.005 0.000 0.984 124 K CB -0.312 32.200 32.500 0.019 0.000 0.836 124 K HN 1.161 nan 8.250 nan 0.000 0.490 125 A N 2.404 125.218 122.820 -0.008 0.000 2.815 125 A HA 0.551 4.871 4.320 -0.000 0.000 0.318 125 A C -3.046 174.533 177.584 -0.008 0.000 1.186 125 A CA -1.418 50.613 52.037 -0.010 0.000 0.754 125 A CB 0.861 19.855 19.000 -0.010 0.000 1.151 125 A HN 0.214 nan 8.150 nan 0.000 0.452 126 P HA 0.332 nan 4.420 nan 0.000 0.278 126 P C -0.302 177.050 177.300 0.087 0.000 1.258 126 P CA -0.537 62.589 63.100 0.044 0.000 0.811 126 P CB 0.744 32.464 31.700 0.032 0.000 1.063 127 F N 2.302 122.249 119.950 -0.004 0.000 2.538 127 F HA 0.236 4.762 4.527 -0.000 0.000 0.371 127 F C 0.471 176.293 175.800 0.037 0.000 1.087 127 F CA 0.520 58.535 58.000 0.024 0.000 1.250 127 F CB 0.341 39.340 39.000 -0.001 0.000 1.110 127 F HN 0.216 nan 8.300 nan 0.000 0.570 128 R N 3.895 124.017 120.500 -0.630 0.000 2.739 128 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 128 R C -1.829 174.176 176.300 -0.491 0.000 1.010 128 R CA -1.221 54.629 56.100 -0.417 0.000 0.897 128 R CB 2.304 32.486 30.300 -0.198 0.000 1.236 128 R HN 0.418 nan 8.270 nan 0.000 0.466 129 V N 1.360 121.113 119.914 -0.268 0.000 2.487 129 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 129 V C -0.639 175.424 176.094 -0.051 0.000 1.028 129 V CA -0.604 61.604 62.300 -0.153 0.000 0.860 129 V CB 1.816 33.580 31.823 -0.099 0.000 0.991 129 V HN 0.736 nan 8.190 nan 0.000 0.427 130 E N 3.009 123.210 120.200 0.000 0.000 2.409 130 E HA 0.535 4.885 4.350 -0.000 0.000 0.259 130 E C 0.515 177.104 176.600 -0.018 0.000 0.932 130 E CA 0.317 56.718 56.400 0.001 0.000 0.809 130 E CB 1.733 31.453 29.700 0.033 0.000 1.341 130 E HN 1.006 nan 8.360 nan 0.000 0.405 131 G N 3.717 112.499 108.800 -0.029 0.000 2.561 131 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.289 131 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.289 131 G C 0.332 175.207 174.900 -0.043 0.000 1.169 131 G CA 0.262 45.340 45.100 -0.036 0.000 0.980 131 G HN 0.586 nan 8.290 nan 0.000 0.550 132 D N 2.377 122.742 120.400 -0.059 0.000 2.352 132 D HA 0.319 4.959 4.640 -0.000 0.000 0.236 132 D C 0.702 176.950 176.300 -0.088 0.000 1.148 132 D CA 0.653 54.620 54.000 -0.054 0.000 0.844 132 D CB 0.004 40.779 40.800 -0.042 0.000 0.933 132 D HN 0.424 nan 8.370 nan 0.000 0.507 133 K N -0.194 120.126 120.400 -0.133 0.000 2.422 133 K HA 0.752 5.072 4.320 -0.000 0.000 0.251 133 K C -1.073 175.421 176.600 -0.176 0.000 0.933 133 K CA -0.906 55.238 56.287 -0.239 0.000 0.798 133 K CB 2.766 34.904 32.500 -0.604 0.000 1.238 133 K HN -0.155 nan 8.250 nan 0.000 0.428 134 A N 2.774 125.494 122.820 -0.167 0.000 2.311 134 A HA 0.540 4.860 4.320 -0.000 0.000 0.306 134 A C -1.535 175.956 177.584 -0.156 0.000 1.189 134 A CA -0.558 51.388 52.037 -0.152 0.000 0.791 134 A CB 0.233 19.215 19.000 -0.029 0.000 1.172 134 A HN 0.619 nan 8.150 nan 0.000 0.481 135 Y N 1.080 121.278 120.300 -0.171 0.000 2.320 135 Y HA 0.626 5.176 4.550 -0.000 0.000 0.324 135 Y C 1.057 176.925 175.900 -0.052 0.000 1.190 135 Y CA 0.549 58.628 58.100 -0.035 0.000 1.215 135 Y CB 2.165 40.596 38.460 -0.049 0.000 1.221 135 Y HN 1.034 nan 8.280 nan 0.000 0.486 136 G N 2.411 111.332 108.800 0.202 0.000 2.405 136 G HA2 0.252 4.212 3.960 -0.000 0.000 0.303 136 G HA3 0.252 4.212 3.960 -0.000 0.000 0.303 136 G C -3.465 171.448 174.900 0.020 0.000 1.644 136 G CA -1.369 43.818 45.100 0.145 0.000 0.899 136 G HN 0.209 nan 8.290 nan 0.000 0.667 137 P HA 0.338 nan 4.420 nan 0.000 0.264 137 P C 1.098 178.253 177.300 -0.243 0.000 1.229 137 P CA 1.917 64.662 63.100 -0.592 0.000 0.780 137 P CB 0.846 32.030 31.700 -0.860 0.000 0.808 138 G N 3.612 112.437 108.800 0.041 0.000 2.159 138 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 138 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 138 G C 0.892 175.833 174.900 0.068 0.000 0.977 138 G CA 0.141 45.327 45.100 0.144 0.000 0.652 138 G HN 0.542 nan 8.290 nan 0.000 0.531 139 I N 0.254 120.869 120.570 0.075 0.000 2.264 139 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 139 I C 2.733 178.881 176.117 0.050 0.000 1.111 139 I CA 2.493 63.842 61.300 0.082 0.000 1.382 139 I CB -0.081 38.002 38.000 0.138 0.000 1.060 139 I HN 0.395 nan 8.210 nan 0.000 0.418 140 A N -1.056 121.789 122.820 0.041 0.000 1.887 140 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 140 A C 0.899 178.393 177.584 -0.150 0.000 1.198 140 A CA 0.842 52.856 52.037 -0.040 0.000 0.628 140 A CB -0.095 18.894 19.000 -0.017 0.000 0.847 140 A HN 0.419 nan 8.150 nan 0.000 0.449 141 D N -0.252 120.081 120.400 -0.112 0.000 2.464 141 D HA 0.422 5.062 4.640 -0.000 0.000 0.243 141 D C -1.404 174.900 176.300 0.006 0.000 1.104 141 D CA -0.251 53.684 54.000 -0.108 0.000 0.883 141 D CB 1.000 41.752 40.800 -0.080 0.000 1.050 141 D HN 0.086 nan 8.370 nan 0.000 0.524 142 D N 2.606 122.917 120.400 -0.149 0.000 2.740 142 D HA 0.087 4.727 4.640 -0.000 0.000 0.301 142 D C 1.012 177.203 176.300 -0.181 0.000 1.408 142 D CA -0.179 53.647 54.000 -0.289 0.000 0.808 142 D CB 0.532 40.874 40.800 -0.764 0.000 1.128 142 D HN 0.105 nan 8.370 nan 0.000 0.465 143 K N -0.213 120.131 120.400 -0.094 0.000 2.057 143 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 143 K C 2.017 178.599 176.600 -0.031 0.000 1.049 143 K CA 1.205 57.453 56.287 -0.065 0.000 0.931 143 K CB -0.625 31.850 32.500 -0.040 0.000 0.714 143 K HN 0.275 nan 8.250 nan 0.000 0.440 144 G N 1.210 110.004 108.800 -0.011 0.000 2.469 144 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 144 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 144 G C 1.694 176.615 174.900 0.035 0.000 1.136 144 G CA 1.253 46.367 45.100 0.023 0.000 0.759 144 G HN 0.445 nan 8.290 nan 0.000 0.562 145 G N 0.413 109.224 108.800 0.019 0.000 2.421 145 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 145 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 145 G C 1.630 176.534 174.900 0.007 0.000 1.143 145 G CA 0.919 46.064 45.100 0.075 0.000 0.784 145 G HN 0.577 nan 8.290 nan 0.000 0.541 146 N N 0.970 119.677 118.700 0.012 0.000 2.058 146 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 146 N C 2.622 178.133 175.510 0.002 0.000 1.037 146 N CA 0.859 53.927 53.050 0.030 0.000 0.848 146 N CB -0.171 38.240 38.487 -0.126 0.000 1.021 146 N HN 0.331 nan 8.380 nan 0.000 0.422 147 A N 1.240 124.074 122.820 0.024 0.000 1.883 147 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 147 A C 2.489 180.143 177.584 0.115 0.000 1.186 147 A CA 1.246 53.349 52.037 0.110 0.000 0.624 147 A CB -0.928 18.159 19.000 0.144 0.000 0.822 147 A HN 0.103 nan 8.150 nan 0.000 0.444 148 V N 0.293 120.235 119.914 0.046 0.000 2.332 148 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 148 V C 2.440 178.455 176.094 -0.131 0.000 1.055 148 V CA 2.153 64.466 62.300 0.021 0.000 1.038 148 V CB -0.676 31.200 31.823 0.088 0.000 0.651 148 V HN 0.577 nan 8.190 nan 0.000 0.450 149 I N -0.667 119.699 120.570 -0.340 0.000 2.142 149 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 149 I C 2.359 178.345 176.117 -0.218 0.000 1.078 149 I CA 1.648 62.677 61.300 -0.452 0.000 1.343 149 I CB -0.347 37.337 38.000 -0.527 0.000 1.046 149 I HN 0.261 nan 8.210 nan 0.000 0.405 150 L N -0.229 120.901 121.223 -0.154 0.000 2.012 150 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 150 L C 2.734 179.448 176.870 -0.260 0.000 1.073 150 L CA 1.443 56.152 54.840 -0.219 0.000 0.748 150 L CB -1.014 40.869 42.059 -0.293 0.000 0.891 150 L HN 0.384 nan 8.230 nan 0.000 0.431 151 H N -1.014 118.032 119.070 -0.039 0.000 2.428 151 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 151 H C 2.334 177.649 175.328 -0.021 0.000 1.062 151 H CA 1.656 57.692 56.048 -0.021 0.000 1.350 151 H CB -0.126 29.631 29.762 -0.010 0.000 1.403 151 H HN 0.306 nan 8.280 nan 0.000 0.533 152 T N 1.413 115.996 114.554 0.048 0.000 2.777 152 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 152 T C 2.398 177.102 174.700 0.005 0.000 1.040 152 T CA 0.589 62.700 62.100 0.019 0.000 1.141 152 T CB -0.217 68.650 68.868 -0.002 0.000 0.868 152 T HN 0.186 nan 8.240 nan 0.000 0.444 153 L N 0.910 122.126 121.223 -0.011 0.000 2.141 153 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 153 L C 2.854 179.757 176.870 0.054 0.000 1.094 153 L CA 1.004 55.864 54.840 0.034 0.000 0.763 153 L CB -0.502 41.594 42.059 0.062 0.000 0.908 153 L HN 0.148 nan 8.230 nan 0.000 0.437 154 K N 0.615 121.031 120.400 0.026 0.000 2.026 154 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 154 K C 1.980 178.618 176.600 0.064 0.000 1.048 154 K CA 1.014 57.325 56.287 0.040 0.000 0.929 154 K CB -0.507 32.009 32.500 0.028 0.000 0.713 154 K HN 0.342 nan 8.250 nan 0.000 0.439 155 L N 0.374 121.632 121.223 0.058 0.000 1.994 155 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 155 L C 2.678 179.585 176.870 0.061 0.000 1.071 155 L CA 1.803 56.671 54.840 0.046 0.000 0.745 155 L CB -0.577 41.483 42.059 0.001 0.000 0.892 155 L HN 0.243 nan 8.230 nan 0.000 0.431 156 L N -0.144 121.109 121.223 0.050 0.000 2.127 156 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 156 L C 2.718 179.673 176.870 0.140 0.000 1.089 156 L CA 1.370 56.265 54.840 0.093 0.000 0.757 156 L CB -0.560 41.548 42.059 0.081 0.000 0.899 156 L HN 0.323 nan 8.230 nan 0.000 0.434 157 K N 0.658 121.125 120.400 0.111 0.000 2.002 157 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 157 K C 1.904 178.563 176.600 0.099 0.000 1.048 157 K CA 1.652 57.997 56.287 0.098 0.000 0.930 157 K CB 0.001 32.547 32.500 0.076 0.000 0.714 157 K HN 0.321 nan 8.250 nan 0.000 0.438 158 E N -0.845 119.418 120.200 0.106 0.000 2.204 158 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 158 E C 1.302 177.997 176.600 0.157 0.000 0.989 158 E CA 0.744 57.209 56.400 0.109 0.000 0.824 158 E CB -0.012 29.748 29.700 0.100 0.000 0.756 158 E HN 0.345 nan 8.360 nan 0.000 0.477 159 Y N 0.467 120.783 120.300 0.027 0.000 2.529 159 Y HA 0.130 4.680 4.550 -0.000 0.000 0.290 159 Y C 1.290 177.201 175.900 0.017 0.000 1.177 159 Y CA 0.591 58.704 58.100 0.022 0.000 1.305 159 Y CB 0.265 38.739 38.460 0.022 0.000 1.047 159 Y HN 0.070 nan 8.280 nan 0.000 0.522 160 G N 0.841 109.708 108.800 0.111 0.000 2.258 160 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.274 160 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.274 160 G C -0.094 174.840 174.900 0.057 0.000 1.021 160 G CA 0.423 45.549 45.100 0.044 0.000 0.798 160 G HN 0.194 nan 8.290 nan 0.000 0.507 161 V N 0.002 120.001 119.914 0.141 0.000 2.479 161 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 161 V C 1.325 177.473 176.094 0.091 0.000 1.031 161 V CA 0.647 63.037 62.300 0.150 0.000 1.038 161 V CB 1.034 32.994 31.823 0.229 0.000 0.981 161 V HN 0.348 nan 8.190 nan 0.000 0.478 162 R N 1.242 121.696 120.500 -0.075 0.000 2.538 162 R HA 0.209 4.549 4.340 -0.000 0.000 0.372 162 R C 0.601 176.561 176.300 -0.567 0.000 0.950 162 R CA 0.041 55.908 56.100 -0.389 0.000 1.168 162 R CB 0.197 30.341 30.300 -0.261 0.000 1.542 162 R HN 0.920 nan 8.270 nan 0.000 0.536 163 D N 1.142 121.390 120.400 -0.252 0.000 2.508 163 D HA 0.454 5.094 4.640 -0.000 0.000 0.224 163 D C -0.205 176.082 176.300 -0.021 0.000 1.171 163 D CA -0.042 53.872 54.000 -0.142 0.000 1.006 163 D CB -0.474 40.314 40.800 -0.020 0.000 1.073 163 D HN 0.506 nan 8.370 nan 0.000 0.513 164 Y N -2.900 117.410 120.300 0.015 0.000 2.687 164 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 164 Y C 1.001 176.911 175.900 0.016 0.000 1.189 164 Y CA -1.142 56.974 58.100 0.026 0.000 1.097 164 Y CB 0.880 39.357 38.460 0.030 0.000 1.342 164 Y HN 0.162 nan 8.280 nan 0.000 0.461 165 G N 0.724 109.691 108.800 0.278 0.000 2.699 165 G HA2 0.372 4.331 3.960 -0.000 0.000 0.214 165 G HA3 0.372 4.331 3.960 -0.000 0.000 0.214 165 G C -0.495 174.554 174.900 0.249 0.000 1.350 165 G CA 0.798 46.005 45.100 0.178 0.000 0.873 165 G HN 0.690 nan 8.290 nan 0.000 0.570 166 T N 0.281 114.950 114.554 0.192 0.000 2.861 166 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 166 T C -0.822 173.917 174.700 0.064 0.000 1.003 166 T CA -0.220 61.962 62.100 0.138 0.000 0.977 166 T CB 2.177 71.092 68.868 0.079 0.000 0.996 166 T HN 0.136 nan 8.240 nan 0.000 0.448 167 I N 2.638 123.208 120.570 -0.000 0.000 2.389 167 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 167 I C -0.123 176.060 176.117 0.111 0.000 0.999 167 I CA -0.577 60.702 61.300 -0.034 0.000 1.129 167 I CB 1.786 39.661 38.000 -0.207 0.000 1.288 167 I HN 0.531 nan 8.210 nan 0.000 0.444 168 T N 5.733 120.325 114.554 0.064 0.000 2.779 168 T HA 0.457 4.807 4.350 -0.000 0.000 0.280 168 T C -0.232 174.433 174.700 -0.059 0.000 0.987 168 T CA -0.453 61.675 62.100 0.046 0.000 0.966 168 T CB 1.901 70.779 68.868 0.016 0.000 0.933 168 T HN 0.132 nan 8.240 nan 0.000 0.442 169 V N 4.769 124.582 119.914 -0.169 0.000 2.398 169 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 169 V C -0.299 175.531 176.094 -0.439 0.000 1.026 169 V CA -0.818 61.229 62.300 -0.422 0.000 0.868 169 V CB 1.598 33.011 31.823 -0.684 0.000 0.982 169 V HN 0.733 nan 8.190 nan 0.000 0.443 170 L N 5.544 126.481 121.223 -0.475 0.000 2.343 170 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 170 L C -1.652 174.991 176.870 -0.378 0.000 0.996 170 L CA -0.312 54.338 54.840 -0.316 0.000 0.831 170 L CB 1.247 43.222 42.059 -0.141 0.000 1.232 170 L HN 0.493 nan 8.230 nan 0.000 0.413 171 F N 4.578 124.507 119.950 -0.036 0.000 2.375 171 F HA 0.420 4.947 4.527 -0.000 0.000 0.361 171 F C 0.337 176.142 175.800 0.009 0.000 1.117 171 F CA -0.940 57.048 58.000 -0.019 0.000 1.037 171 F CB 1.167 40.142 39.000 -0.042 0.000 1.192 171 F HN 0.522 nan 8.300 nan 0.000 0.452 172 N N 0.252 119.079 118.700 0.212 0.000 2.485 172 N HA 0.378 5.118 4.740 -0.000 0.000 0.280 172 N C 0.156 175.750 175.510 0.140 0.000 1.205 172 N CA -0.687 52.445 53.050 0.137 0.000 0.959 172 N CB 0.977 39.514 38.487 0.083 0.000 1.206 172 N HN 0.351 nan 8.380 nan 0.000 0.545 173 T N -1.031 113.577 114.554 0.089 0.000 2.990 173 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 173 T C 0.028 174.758 174.700 0.051 0.000 1.039 173 T CA 0.507 62.652 62.100 0.075 0.000 1.036 173 T CB -0.031 68.871 68.868 0.057 0.000 0.994 173 T HN 0.529 nan 8.240 nan 0.000 0.489 174 D N 1.077 121.493 120.400 0.027 0.000 2.360 174 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 174 D C 1.941 178.204 176.300 -0.062 0.000 1.047 174 D CA -0.045 53.956 54.000 0.001 0.000 0.854 174 D CB 0.172 40.972 40.800 0.001 0.000 0.936 174 D HN 0.065 nan 8.370 nan 0.000 0.514 175 E N 1.480 121.606 120.200 -0.123 0.000 2.113 175 E HA -0.269 4.080 4.350 -0.000 0.000 0.210 175 E C 1.387 177.844 176.600 -0.239 0.000 1.040 175 E CA 1.183 57.427 56.400 -0.259 0.000 0.847 175 E CB 0.106 29.460 29.700 -0.577 0.000 0.755 175 E HN 0.351 nan 8.360 nan 0.000 0.459 176 E N -0.295 119.767 120.200 -0.229 0.000 2.409 176 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 176 E C 0.913 177.501 176.600 -0.020 0.000 1.024 176 E CA 0.503 56.843 56.400 -0.101 0.000 0.861 176 E CB 0.068 29.721 29.700 -0.078 0.000 0.788 176 E HN -0.049 nan 8.360 nan 0.000 0.521 177 K N -0.457 119.940 120.400 -0.004 0.000 3.045 177 K HA 0.337 4.657 4.320 -0.000 0.000 0.211 177 K C 0.663 177.317 176.600 0.090 0.000 1.141 177 K CA 0.336 56.670 56.287 0.078 0.000 1.036 177 K CB 0.320 32.887 32.500 0.110 0.000 0.851 177 K HN 0.361 nan 8.250 nan 0.000 0.462 178 G N 0.305 109.070 108.800 -0.058 0.000 2.184 178 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 178 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 178 G C 0.397 174.984 174.900 -0.521 0.000 0.975 178 G CA 0.363 45.270 45.100 -0.321 0.000 0.642 178 G HN 0.751 nan 8.290 nan 0.000 0.536 179 S N -1.775 113.760 115.700 -0.276 0.000 3.641 179 S HA -0.259 4.211 4.470 -0.000 0.000 0.346 179 S C 1.255 175.657 174.600 -0.330 0.000 1.074 179 S CA 1.242 59.301 58.200 -0.234 0.000 1.026 179 S CB -1.636 61.464 63.200 -0.166 0.000 0.908 179 S HN 0.770 nan 8.310 nan 0.000 0.479 180 F N 0.872 120.795 119.950 -0.045 0.000 2.186 180 F HA 0.058 4.584 4.527 -0.000 0.000 0.299 180 F C 2.521 178.280 175.800 -0.069 0.000 1.090 180 F CA 1.325 59.288 58.000 -0.060 0.000 1.307 180 F CB -0.651 38.340 39.000 -0.016 0.000 1.019 180 F HN 0.466 nan 8.300 nan 0.000 0.489 181 G N -1.404 107.463 108.800 0.110 0.000 2.712 181 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 181 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 181 G C 1.399 176.299 174.900 -0.001 0.000 1.142 181 G CA 0.860 45.992 45.100 0.053 0.000 0.789 181 G HN 0.436 nan 8.290 nan 0.000 0.535 182 S N -0.576 115.097 115.700 -0.045 0.000 2.549 182 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 182 S C 1.898 176.419 174.600 -0.132 0.000 1.039 182 S CA 0.180 58.343 58.200 -0.062 0.000 0.942 182 S CB 0.024 63.204 63.200 -0.034 0.000 0.881 182 S HN 0.299 nan 8.310 nan 0.000 0.503 183 R N 2.083 122.429 120.500 -0.256 0.000 2.153 183 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 183 R C 0.880 177.005 176.300 -0.293 0.000 1.158 183 R CA 2.264 58.076 56.100 -0.481 0.000 0.975 183 R CB -0.667 29.153 30.300 -0.801 0.000 0.871 183 R HN 0.407 nan 8.270 nan 0.000 0.450 184 D N 0.576 120.876 120.400 -0.166 0.000 2.123 184 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 184 D C 1.972 178.238 176.300 -0.057 0.000 0.976 184 D CA 0.856 54.803 54.000 -0.089 0.000 0.831 184 D CB -0.218 40.553 40.800 -0.049 0.000 0.974 184 D HN 0.208 nan 8.370 nan 0.000 0.469 185 L N 1.347 122.540 121.223 -0.050 0.000 2.046 185 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 185 L C 2.195 179.048 176.870 -0.028 0.000 1.077 185 L CA 1.289 56.111 54.840 -0.029 0.000 0.747 185 L CB -0.539 41.508 42.059 -0.021 0.000 0.896 185 L HN -0.041 nan 8.230 nan 0.000 0.432 186 I N -0.805 119.741 120.570 -0.041 0.000 2.208 186 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 186 I C 2.503 178.618 176.117 -0.004 0.000 1.097 186 I CA 1.559 62.846 61.300 -0.021 0.000 1.363 186 I CB -0.323 37.665 38.000 -0.019 0.000 1.051 186 I HN 0.439 nan 8.210 nan 0.000 0.413 187 Q N 0.260 120.055 119.800 -0.009 0.000 2.123 187 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 187 Q C 2.477 178.482 176.000 0.008 0.000 0.966 187 Q CA 1.699 57.510 55.803 0.013 0.000 0.845 187 Q CB -0.253 28.495 28.738 0.016 0.000 0.907 187 Q HN 0.665 nan 8.270 nan 0.000 0.439 188 E N 1.810 122.010 120.200 -0.001 0.000 2.031 188 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 188 E C 1.752 178.353 176.600 0.002 0.000 0.994 188 E CA 1.317 57.718 56.400 0.001 0.000 0.800 188 E CB -0.513 29.186 29.700 -0.002 0.000 0.752 188 E HN 0.268 nan 8.360 nan 0.000 0.447 189 E N 0.004 120.204 120.200 -0.001 0.000 2.110 189 E HA -0.058 4.291 4.350 -0.000 0.000 0.193 189 E C 2.414 179.015 176.600 0.001 0.000 0.988 189 E CA 1.196 57.596 56.400 -0.001 0.000 0.804 189 E CB -0.514 29.182 29.700 -0.007 0.000 0.745 189 E HN 0.551 nan 8.360 nan 0.000 0.458 190 A N 1.581 124.403 122.820 0.004 0.000 1.972 190 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 190 A C 2.406 179.991 177.584 0.002 0.000 1.169 190 A CA 2.719 54.761 52.037 0.007 0.000 0.635 190 A CB -0.668 18.342 19.000 0.018 0.000 0.810 190 A HN 0.319 nan 8.150 nan 0.000 0.446 191 K N -0.073 120.330 120.400 0.003 0.000 2.148 191 K HA 0.168 4.487 4.320 -0.000 0.000 0.204 191 K C 1.773 178.368 176.600 -0.008 0.000 1.050 191 K CA 1.448 57.734 56.287 -0.001 0.000 0.942 191 K CB -0.987 31.516 32.500 0.004 0.000 0.724 191 K HN 0.539 nan 8.250 nan 0.000 0.446 192 L N -0.116 121.104 121.223 -0.004 0.000 2.418 192 L HA 0.208 4.548 4.340 -0.000 0.000 0.218 192 L C 1.605 178.470 176.870 -0.008 0.000 1.125 192 L CA 0.111 54.948 54.840 -0.004 0.000 0.835 192 L CB -0.123 41.939 42.059 0.004 0.000 0.953 192 L HN 0.430 nan 8.230 nan 0.000 0.454 193 A N -0.557 122.256 122.820 -0.013 0.000 2.252 193 A HA 0.244 4.564 4.320 -0.000 0.000 0.305 193 A C 0.344 177.882 177.584 -0.077 0.000 1.097 193 A CA -0.466 51.560 52.037 -0.018 0.000 0.849 193 A CB 0.588 19.592 19.000 0.006 0.000 1.142 193 A HN 0.068 nan 8.150 nan 0.000 0.499 194 D N -1.540 118.781 120.400 -0.132 0.000 2.380 194 D HA 0.157 4.797 4.640 -0.000 0.000 0.212 194 D C -0.886 175.012 176.300 -0.670 0.000 1.021 194 D CA 1.420 55.183 54.000 -0.395 0.000 0.884 194 D CB 0.292 40.823 40.800 -0.448 0.000 1.001 194 D HN 0.506 nan 8.370 nan 0.000 0.506 195 Y N -0.340 119.973 120.300 0.022 0.000 2.534 195 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 195 Y C -0.423 175.483 175.900 0.009 0.000 1.031 195 Y CA -1.042 57.069 58.100 0.018 0.000 1.022 195 Y CB 2.105 40.578 38.460 0.021 0.000 1.292 195 Y HN -0.425 nan 8.280 nan 0.000 0.459 196 V N 4.200 124.208 119.914 0.157 0.000 2.487 196 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 196 V C -1.075 175.034 176.094 0.026 0.000 1.028 196 V CA -0.711 61.631 62.300 0.070 0.000 0.860 196 V CB 1.636 33.475 31.823 0.026 0.000 0.991 196 V HN 0.473 nan 8.190 nan 0.000 0.427 197 L N 3.822 125.053 121.223 0.013 0.000 2.325 197 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 197 L C 0.122 176.912 176.870 -0.134 0.000 1.004 197 L CA 0.277 55.052 54.840 -0.107 0.000 0.823 197 L CB 1.904 43.929 42.059 -0.056 0.000 1.236 197 L HN 0.656 nan 8.230 nan 0.000 0.415 198 S N 2.181 117.692 115.700 -0.314 0.000 2.501 198 S HA 0.657 5.127 4.470 -0.000 0.000 0.301 198 S C -0.418 173.918 174.600 -0.440 0.000 1.096 198 S CA -0.386 57.700 58.200 -0.190 0.000 1.063 198 S CB 0.491 63.602 63.200 -0.149 0.000 1.042 198 S HN 0.340 nan 8.310 nan 0.000 0.494 199 F N 2.362 122.278 119.950 -0.057 0.000 2.975 199 F HA 0.395 4.922 4.527 0.000 0.000 0.311 199 F C 0.991 176.747 175.800 -0.072 0.000 1.239 199 F CA -0.616 57.351 58.000 -0.055 0.000 1.282 199 F CB 0.230 39.209 39.000 -0.036 0.000 1.071 199 F HN 0.422 nan 8.300 nan 0.000 0.516 200 E N 2.962 123.154 120.200 -0.012 0.000 2.373 200 E HA 0.169 4.518 4.350 -0.000 0.000 0.263 200 E C -2.110 174.434 176.600 -0.094 0.000 1.073 200 E CA -1.501 54.871 56.400 -0.046 0.000 0.894 200 E CB 0.654 30.326 29.700 -0.046 0.000 1.008 200 E HN 0.062 nan 8.360 nan 0.000 0.420 201 P HA 0.043 nan 4.420 nan 0.000 0.275 201 P C -0.090 177.138 177.300 -0.121 0.000 1.270 201 P CA -0.156 62.831 63.100 -0.189 0.000 0.791 201 P CB 0.798 32.251 31.700 -0.413 0.000 1.089 202 T N -1.561 112.978 114.554 -0.025 0.000 2.838 202 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 202 T C -0.722 174.075 174.700 0.161 0.000 1.113 202 T CA -0.588 61.546 62.100 0.057 0.000 1.008 202 T CB 0.423 69.296 68.868 0.010 0.000 1.259 202 T HN 0.394 nan 8.240 nan 0.000 0.520 203 S N 1.776 117.575 115.700 0.165 0.000 2.499 203 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 203 S C 0.464 175.155 174.600 0.151 0.000 1.257 203 S CA -0.757 57.551 58.200 0.180 0.000 1.050 203 S CB 0.629 63.909 63.200 0.133 0.000 0.937 203 S HN 1.003 nan 8.310 nan 0.000 0.490 204 A N 2.873 125.796 122.820 0.171 0.000 2.540 204 A HA 0.518 4.838 4.320 -0.000 0.000 0.239 204 A C 1.598 179.259 177.584 0.129 0.000 1.061 204 A CA 0.052 52.184 52.037 0.158 0.000 0.758 204 A CB -1.140 17.980 19.000 0.200 0.000 0.991 204 A HN 2.331 nan 8.150 nan 0.000 0.502 205 G N 0.978 109.844 108.800 0.111 0.000 2.168 205 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.263 205 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.263 205 G C 0.053 175.000 174.900 0.077 0.000 0.977 205 G CA 1.090 46.240 45.100 0.084 0.000 0.659 205 G HN 1.443 nan 8.290 nan 0.000 0.533 206 D N 0.149 120.600 120.400 0.086 0.000 3.602 206 D HA 0.185 4.825 4.640 -0.000 0.000 0.275 206 D C 0.097 176.440 176.300 0.070 0.000 1.348 206 D CA -0.336 53.707 54.000 0.071 0.000 0.768 206 D CB -0.133 40.706 40.800 0.066 0.000 1.373 206 D HN 0.488 nan 8.370 nan 0.000 0.683 207 E N 0.802 121.049 120.200 0.077 0.000 2.376 207 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 207 E C -0.237 176.377 176.600 0.022 0.000 1.009 207 E CA 0.058 56.491 56.400 0.054 0.000 0.902 207 E CB 1.237 30.982 29.700 0.074 0.000 0.972 207 E HN -0.025 nan 8.360 nan 0.000 0.439 208 K N 2.215 122.613 120.400 -0.003 0.000 2.495 208 K HA 0.598 4.917 4.320 -0.000 0.000 0.268 208 K C -0.793 175.782 176.600 -0.042 0.000 1.008 208 K CA -0.867 55.411 56.287 -0.015 0.000 0.882 208 K CB 1.651 34.152 32.500 0.002 0.000 1.443 208 K HN 0.366 nan 8.250 nan 0.000 0.447 209 L N 0.478 121.677 121.223 -0.039 0.000 2.381 209 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 209 L C -0.259 176.603 176.870 -0.013 0.000 0.997 209 L CA -0.805 54.009 54.840 -0.043 0.000 0.818 209 L CB 2.360 44.385 42.059 -0.057 0.000 1.310 209 L HN 0.673 nan 8.230 nan 0.000 0.416 210 S N 1.494 117.200 115.700 0.009 0.000 2.501 210 S HA 0.535 5.005 4.470 -0.000 0.000 0.301 210 S C 0.591 175.233 174.600 0.070 0.000 1.096 210 S CA -0.624 57.595 58.200 0.031 0.000 1.063 210 S CB 1.314 64.537 63.200 0.038 0.000 1.042 210 S HN 0.603 nan 8.310 nan 0.000 0.494 211 L N 3.485 124.715 121.223 0.013 0.000 2.509 211 L HA 0.374 4.714 4.340 -0.000 0.000 0.222 211 L C 1.139 177.911 176.870 -0.164 0.000 1.123 211 L CA 0.197 55.010 54.840 -0.046 0.000 0.856 211 L CB -0.064 41.952 42.059 -0.071 0.000 0.985 211 L HN 0.769 nan 8.230 nan 0.000 0.456 212 G N -0.728 108.029 108.800 -0.071 0.000 2.616 212 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 212 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 212 G C -1.187 173.723 174.900 0.016 0.000 1.489 212 G CA -0.303 44.718 45.100 -0.131 0.000 0.836 212 G HN -0.137 nan 8.290 nan 0.000 0.527 213 T N -1.613 112.971 114.554 0.049 0.000 2.893 213 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 213 T C 0.073 174.704 174.700 -0.115 0.000 1.027 213 T CA -0.661 61.433 62.100 -0.009 0.000 0.988 213 T CB 1.765 70.643 68.868 0.017 0.000 1.043 213 T HN 0.578 nan 8.240 nan 0.000 0.461 214 S N 1.483 117.082 115.700 -0.168 0.000 2.549 214 S HA 0.542 5.012 4.470 -0.000 0.000 0.279 214 S C 0.996 175.330 174.600 -0.444 0.000 1.321 214 S CA -0.530 57.499 58.200 -0.284 0.000 1.054 214 S CB 0.500 63.565 63.200 -0.225 0.000 0.899 214 S HN 1.050 nan 8.310 nan 0.000 0.497 215 G N 1.263 109.561 108.800 -0.838 0.000 2.476 215 G HA2 0.609 4.569 3.960 -0.000 0.000 0.286 215 G HA3 0.609 4.569 3.960 -0.000 0.000 0.286 215 G C -0.767 173.544 174.900 -0.981 0.000 1.177 215 G CA -0.500 43.926 45.100 -1.124 0.000 0.870 215 G HN 0.699 nan 8.290 nan 0.000 0.528 216 I N 0.196 120.418 120.570 -0.580 0.000 2.686 216 I HA 0.709 4.879 4.170 -0.000 0.000 0.295 216 I C -0.415 175.434 176.117 -0.447 0.000 1.114 216 I CA -0.884 60.176 61.300 -0.400 0.000 1.038 216 I CB 2.090 39.895 38.000 -0.325 0.000 1.238 216 I HN 0.717 nan 8.210 nan 0.000 0.420 217 A N 5.481 128.004 122.820 -0.496 0.000 2.556 217 A HA 0.803 5.123 4.320 -0.000 0.000 0.294 217 A C -2.197 175.006 177.584 -0.635 0.000 1.091 217 A CA -0.366 51.346 52.037 -0.542 0.000 0.704 217 A CB 1.426 20.320 19.000 -0.176 0.000 1.300 217 A HN 0.601 nan 8.150 nan 0.000 0.406 218 Y N -0.036 120.320 120.300 0.094 0.000 2.350 218 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 218 Y C -0.125 175.822 175.900 0.078 0.000 0.961 218 Y CA -1.066 57.067 58.100 0.055 0.000 1.100 218 Y CB 1.952 40.440 38.460 0.046 0.000 1.179 218 Y HN 0.364 nan 8.280 nan 0.000 0.454 219 V N 3.748 123.753 119.914 0.152 0.000 2.459 219 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 219 V C -0.681 175.515 176.094 0.170 0.000 1.029 219 V CA -0.777 61.608 62.300 0.141 0.000 0.874 219 V CB 1.743 33.612 31.823 0.078 0.000 0.985 219 V HN 0.815 nan 8.190 nan 0.000 0.438 220 Q N 3.315 123.227 119.800 0.188 0.000 2.321 220 Q HA 0.688 5.028 4.340 -0.000 0.000 0.270 220 Q C -1.977 174.137 176.000 0.191 0.000 1.032 220 Q CA -0.465 55.450 55.803 0.188 0.000 0.784 220 Q CB 2.373 31.190 28.738 0.132 0.000 1.264 220 Q HN 0.566 nan 8.270 nan 0.000 0.448 221 V N 4.253 124.293 119.914 0.210 0.000 2.409 221 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 221 V C -0.587 175.558 176.094 0.085 0.000 1.020 221 V CA -0.907 61.487 62.300 0.158 0.000 0.848 221 V CB 1.714 33.647 31.823 0.184 0.000 0.990 221 V HN 0.738 nan 8.190 nan 0.000 0.430 222 N N 5.158 123.896 118.700 0.063 0.000 2.444 222 N HA 0.558 5.298 4.740 -0.000 0.000 0.262 222 N C -0.825 174.698 175.510 0.022 0.000 0.974 222 N CA -0.207 52.865 53.050 0.037 0.000 0.933 222 N CB 2.112 40.621 38.487 0.036 0.000 1.137 222 N HN 0.554 nan 8.380 nan 0.000 0.498 223 I N 1.473 122.047 120.570 0.007 0.000 2.354 223 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 223 I C 0.051 176.166 176.117 -0.003 0.000 0.989 223 I CA -0.387 60.912 61.300 -0.003 0.000 1.188 223 I CB 1.554 39.542 38.000 -0.020 0.000 1.342 223 I HN 0.154 nan 8.210 nan 0.000 0.457 224 T N 4.884 119.438 114.554 -0.000 0.000 2.770 224 T HA 0.545 4.894 4.350 -0.000 0.000 0.283 224 T C 0.391 175.090 174.700 -0.002 0.000 0.988 224 T CA -0.547 61.553 62.100 -0.000 0.000 0.957 224 T CB 1.671 70.542 68.868 0.004 0.000 0.930 224 T HN 0.826 nan 8.240 nan 0.000 0.443 225 G N 2.213 111.011 108.800 -0.004 0.000 3.099 225 G HA2 0.713 4.673 3.960 -0.000 0.000 0.151 225 G HA3 0.713 4.673 3.960 -0.000 0.000 0.151 225 G C -1.084 173.816 174.900 0.000 0.000 1.265 225 G CA -0.742 44.356 45.100 -0.004 0.000 0.981 225 G HN 0.521 nan 8.290 nan 0.000 0.601 226 K N -0.088 120.313 120.400 0.002 0.000 2.601 226 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 226 K C -0.322 176.285 176.600 0.011 0.000 0.966 226 K CA -0.482 55.810 56.287 0.007 0.000 0.827 226 K CB 2.150 34.655 32.500 0.009 0.000 1.178 226 K HN 0.672 nan 8.250 nan 0.000 0.437 227 A N 1.717 124.546 122.820 0.015 0.000 2.466 227 A HA 0.452 4.772 4.320 -0.000 0.000 0.238 227 A C -0.154 177.457 177.584 0.045 0.000 1.074 227 A CA 0.263 52.312 52.037 0.020 0.000 0.774 227 A CB 0.650 19.662 19.000 0.021 0.000 1.015 227 A HN 0.514 nan 8.150 nan 0.000 0.498 228 S N 0.039 115.770 115.700 0.052 0.000 2.542 228 S HA 0.381 4.851 4.470 -0.000 0.000 0.276 228 S C -1.070 173.595 174.600 0.109 0.000 1.148 228 S CA -0.686 57.573 58.200 0.097 0.000 0.886 228 S CB 0.588 63.820 63.200 0.054 0.000 1.109 228 S HN 0.767 nan 8.310 nan 0.000 0.458 229 H N 2.398 121.466 119.070 -0.003 0.000 2.610 229 H HA 0.323 4.879 4.556 -0.000 0.000 0.336 229 H C 1.356 176.682 175.328 -0.003 0.000 1.087 229 H CA 0.244 56.290 56.048 -0.003 0.000 1.405 229 H CB 1.637 31.397 29.762 -0.003 0.000 1.460 229 H HN 0.787 nan 8.280 nan 0.000 0.538 230 A N 3.281 126.136 122.820 0.058 0.000 2.067 230 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 230 A C 2.334 179.949 177.584 0.051 0.000 1.158 230 A CA 1.400 53.458 52.037 0.035 0.000 0.661 230 A CB -0.476 18.527 19.000 0.004 0.000 0.801 230 A HN 0.836 nan 8.150 nan 0.000 0.452 231 G N -1.422 107.428 108.800 0.084 0.000 2.712 231 G HA2 0.338 4.298 3.960 -0.000 0.000 0.212 231 G HA3 0.338 4.298 3.960 -0.000 0.000 0.212 231 G C 1.032 175.965 174.900 0.055 0.000 1.142 231 G CA 1.091 46.231 45.100 0.067 0.000 0.789 231 G HN 0.717 nan 8.290 nan 0.000 0.535 232 A N 0.582 123.445 122.820 0.071 0.000 3.469 232 A HA 0.800 5.120 4.320 -0.000 0.000 0.198 232 A C 1.039 178.640 177.584 0.029 0.000 2.008 232 A CA 0.683 52.740 52.037 0.033 0.000 1.746 232 A CB -0.218 18.793 19.000 0.017 0.000 1.237 232 A HN 0.869 nan 8.150 nan 0.000 0.358 233 A N 0.085 122.922 122.820 0.029 0.000 2.938 233 A HA 0.582 4.902 4.320 -0.000 0.000 0.344 233 A C -1.712 175.888 177.584 0.027 0.000 1.142 233 A CA -1.111 50.939 52.037 0.021 0.000 0.841 233 A CB 0.229 19.236 19.000 0.012 0.000 1.083 233 A HN 0.327 nan 8.150 nan 0.000 0.479 234 P HA -0.236 nan 4.420 nan 0.000 0.216 234 P C 0.624 177.933 177.300 0.015 0.000 1.150 234 P CA 1.571 64.686 63.100 0.024 0.000 0.843 234 P CB 0.247 31.958 31.700 0.018 0.000 0.787 235 E N 0.077 120.284 120.200 0.011 0.000 2.396 235 E HA -0.100 4.250 4.350 -0.000 0.000 0.200 235 E C 1.968 178.572 176.600 0.006 0.000 1.023 235 E CA 0.701 57.105 56.400 0.006 0.000 0.857 235 E CB -1.133 28.570 29.700 0.005 0.000 0.775 235 E HN 0.339 nan 8.360 nan 0.000 0.525 236 L N 0.124 121.353 121.223 0.010 0.000 2.509 236 L HA 0.203 4.542 4.340 -0.000 0.000 0.222 236 L C 1.318 178.194 176.870 0.010 0.000 1.123 236 L CA 0.031 54.877 54.840 0.009 0.000 0.856 236 L CB -0.203 41.862 42.059 0.009 0.000 0.985 236 L HN 0.126 nan 8.230 nan 0.000 0.456 237 G N -0.186 108.621 108.800 0.012 0.000 2.528 237 G HA2 0.427 4.387 3.960 -0.000 0.000 0.289 237 G HA3 0.427 4.387 3.960 -0.000 0.000 0.289 237 G C -0.743 174.159 174.900 0.004 0.000 1.192 237 G CA -0.259 44.847 45.100 0.011 0.000 0.921 237 G HN -0.152 nan 8.290 nan 0.000 0.512 238 V N 1.942 121.857 119.914 0.002 0.000 2.293 238 V HA 0.164 4.283 4.120 -0.000 0.000 0.275 238 V C 0.087 176.177 176.094 -0.006 0.000 1.021 238 V CA -1.191 61.108 62.300 -0.003 0.000 0.815 238 V CB 0.930 32.751 31.823 -0.002 0.000 1.025 238 V HN 0.696 nan 8.190 nan 0.000 0.448 239 N N 3.823 122.518 118.700 -0.010 0.000 2.406 239 N HA 0.128 4.868 4.740 -0.000 0.000 0.274 239 N C 1.154 176.652 175.510 -0.020 0.000 1.249 239 N CA 0.527 53.568 53.050 -0.015 0.000 0.951 239 N CB 1.697 40.175 38.487 -0.016 0.000 1.241 239 N HN 0.748 nan 8.380 nan 0.000 0.485 240 A N 4.131 126.938 122.820 -0.020 0.000 1.972 240 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 240 A C 1.938 179.500 177.584 -0.036 0.000 1.169 240 A CA 0.831 52.852 52.037 -0.026 0.000 0.635 240 A CB -0.328 18.660 19.000 -0.021 0.000 0.810 240 A HN 0.650 nan 8.150 nan 0.000 0.446 241 L N -0.148 121.054 121.223 -0.035 0.000 2.046 241 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 241 L C 2.298 179.139 176.870 -0.048 0.000 1.077 241 L CA 1.868 56.682 54.840 -0.043 0.000 0.747 241 L CB -0.700 41.338 42.059 -0.036 0.000 0.896 241 L HN 0.129 nan 8.230 nan 0.000 0.432 242 V N -0.172 119.719 119.914 -0.038 0.000 2.427 242 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 242 V C 2.668 178.735 176.094 -0.045 0.000 1.051 242 V CA 1.728 64.005 62.300 -0.037 0.000 1.048 242 V CB -0.532 31.275 31.823 -0.026 0.000 0.666 242 V HN 0.531 nan 8.190 nan 0.000 0.456 243 E N 0.824 120.998 120.200 -0.044 0.000 2.072 243 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 243 E C 2.150 178.705 176.600 -0.075 0.000 0.985 243 E CA 1.628 58.000 56.400 -0.048 0.000 0.801 243 E CB -0.507 29.170 29.700 -0.037 0.000 0.750 243 E HN 0.485 nan 8.360 nan 0.000 0.452 244 A N 0.008 122.774 122.820 -0.091 0.000 1.908 244 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 244 A C 2.445 179.922 177.584 -0.179 0.000 1.181 244 A CA 2.061 54.010 52.037 -0.146 0.000 0.627 244 A CB -0.869 18.052 19.000 -0.132 0.000 0.818 244 A HN 0.308 nan 8.150 nan 0.000 0.445 245 S N -0.367 115.258 115.700 -0.125 0.000 2.370 245 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 245 S C 1.772 176.309 174.600 -0.105 0.000 1.033 245 S CA 1.688 59.819 58.200 -0.113 0.000 1.011 245 S CB -0.458 62.699 63.200 -0.071 0.000 0.852 245 S HN 0.772 nan 8.310 nan 0.000 0.457 246 D N 0.973 121.324 120.400 -0.081 0.000 2.144 246 D HA -0.023 4.616 4.640 -0.000 0.000 0.200 246 D C 1.902 178.161 176.300 -0.067 0.000 0.978 246 D CA 0.580 54.545 54.000 -0.058 0.000 0.833 246 D CB -0.204 40.572 40.800 -0.039 0.000 0.961 246 D HN 0.271 nan 8.370 nan 0.000 0.470 247 L N -0.273 120.889 121.223 -0.103 0.000 2.042 247 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 247 L C 2.212 178.994 176.870 -0.146 0.000 1.076 247 L CA 0.947 55.725 54.840 -0.104 0.000 0.749 247 L CB -0.216 41.760 42.059 -0.140 0.000 0.893 247 L HN 0.013 nan 8.230 nan 0.000 0.432 248 V N 0.410 120.126 119.914 -0.331 0.000 2.252 248 V HA -0.360 3.759 4.120 -0.000 0.000 0.249 248 V C 2.435 178.514 176.094 -0.026 0.000 1.056 248 V CA 2.275 64.304 62.300 -0.451 0.000 1.022 248 V CB -0.487 31.047 31.823 -0.480 0.000 0.641 248 V HN 0.431 nan 8.190 nan 0.000 0.445 249 L N 0.170 121.381 121.223 -0.020 0.000 2.141 249 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 249 L C 2.677 179.588 176.870 0.068 0.000 1.094 249 L CA 1.895 56.761 54.840 0.044 0.000 0.763 249 L CB -0.677 41.390 42.059 0.013 0.000 0.908 249 L HN 0.454 nan 8.230 nan 0.000 0.437 250 R N 0.158 120.689 120.500 0.051 0.000 2.236 250 R HA -0.057 4.283 4.340 -0.000 0.000 0.208 250 R C 1.599 177.947 176.300 0.081 0.000 1.036 250 R CA 1.487 57.617 56.100 0.050 0.000 1.001 250 R CB -0.389 29.926 30.300 0.024 0.000 0.896 250 R HN 0.351 nan 8.270 nan 0.000 0.464 251 T N -1.830 112.829 114.554 0.174 0.000 3.010 251 T HA 0.112 4.462 4.350 -0.000 0.000 0.257 251 T C 1.906 176.751 174.700 0.242 0.000 1.020 251 T CA 0.087 62.305 62.100 0.196 0.000 0.938 251 T CB 0.085 69.167 68.868 0.357 0.000 1.049 251 T HN 0.342 nan 8.240 nan 0.000 0.522 252 M N 2.556 122.378 119.600 0.369 0.000 2.202 252 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 252 M C 1.590 178.002 176.300 0.187 0.000 1.063 252 M CA 1.927 57.454 55.300 0.377 0.000 1.097 252 M CB -1.042 31.768 32.600 0.351 0.000 1.382 252 M HN 0.218 nan 8.290 nan 0.000 0.413 253 N N 1.659 120.414 118.700 0.091 0.000 2.485 253 N HA 0.012 4.752 4.740 -0.000 0.000 0.199 253 N C 1.055 176.547 175.510 -0.029 0.000 1.236 253 N CA 0.456 53.529 53.050 0.037 0.000 0.852 253 N CB -0.971 37.532 38.487 0.026 0.000 1.018 253 N HN 0.602 nan 8.380 nan 0.000 0.457 254 I N -0.330 120.170 120.570 -0.116 0.000 2.676 254 I HA -0.113 4.057 4.170 -0.000 0.000 0.259 254 I C 0.306 176.361 176.117 -0.104 0.000 1.194 254 I CA 0.267 61.422 61.300 -0.242 0.000 1.473 254 I CB -0.368 37.230 38.000 -0.670 0.000 1.096 254 I HN 0.104 nan 8.210 nan 0.000 0.443 255 D N 1.655 122.069 120.400 0.023 0.000 2.450 255 D HA -0.053 4.587 4.640 -0.000 0.000 0.247 255 D C -0.393 175.932 176.300 0.043 0.000 1.162 255 D CA 0.457 54.512 54.000 0.093 0.000 0.879 255 D CB 0.411 41.288 40.800 0.129 0.000 1.163 255 D HN -0.023 nan 8.370 nan 0.000 0.472 256 D N 2.536 122.959 120.400 0.039 0.000 2.421 256 D HA 0.212 4.852 4.640 -0.000 0.000 0.254 256 D C 0.855 177.171 176.300 0.027 0.000 1.238 256 D CA -0.444 53.570 54.000 0.023 0.000 0.919 256 D CB 0.923 41.727 40.800 0.008 0.000 1.152 256 D HN 0.374 nan 8.370 nan 0.000 0.552 257 K N 2.212 122.627 120.400 0.025 0.000 2.113 257 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 257 K C 1.913 178.522 176.600 0.014 0.000 1.047 257 K CA 1.886 58.185 56.287 0.020 0.000 0.928 257 K CB -0.840 31.670 32.500 0.017 0.000 0.716 257 K HN 0.512 nan 8.250 nan 0.000 0.446 258 A N 1.022 123.848 122.820 0.011 0.000 1.908 258 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 258 A C 2.348 179.937 177.584 0.008 0.000 1.181 258 A CA 2.135 54.176 52.037 0.007 0.000 0.627 258 A CB -0.257 18.746 19.000 0.004 0.000 0.818 258 A HN 0.434 nan 8.150 nan 0.000 0.445 259 K N -0.243 120.164 120.400 0.013 0.000 2.404 259 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 259 K C 0.164 176.781 176.600 0.029 0.000 1.023 259 K CA 0.201 56.498 56.287 0.018 0.000 1.094 259 K CB -0.679 31.833 32.500 0.019 0.000 0.841 259 K HN 0.711 nan 8.250 nan 0.000 0.523 260 N N 0.355 119.071 118.700 0.027 0.000 2.738 260 N HA -0.179 4.560 4.740 -0.000 0.000 0.249 260 N C -0.884 174.661 175.510 0.059 0.000 1.047 260 N CA 0.535 53.602 53.050 0.029 0.000 0.707 260 N CB -1.232 37.262 38.487 0.012 0.000 0.937 260 N HN 0.297 nan 8.380 nan 0.000 0.545 261 L N 0.853 122.119 121.223 0.072 0.000 2.318 261 L HA 0.368 4.708 4.340 -0.000 0.000 0.277 261 L C 0.029 176.964 176.870 0.109 0.000 1.008 261 L CA -0.384 54.526 54.840 0.115 0.000 0.846 261 L CB 0.848 42.967 42.059 0.100 0.000 1.220 261 L HN 0.009 nan 8.230 nan 0.000 0.423 262 R N 4.737 125.304 120.500 0.111 0.000 2.229 262 R HA 0.446 4.785 4.340 -0.000 0.000 0.328 262 R C -1.416 174.954 176.300 0.117 0.000 1.009 262 R CA -0.326 55.825 56.100 0.085 0.000 0.864 262 R CB 1.195 31.513 30.300 0.030 0.000 1.085 262 R HN 0.533 nan 8.270 nan 0.000 0.453 263 F N 3.568 123.480 119.950 -0.063 0.000 2.553 263 F HA 0.413 4.940 4.527 -0.001 0.000 0.335 263 F C -1.018 174.668 175.800 -0.190 0.000 1.148 263 F CA -0.573 57.339 58.000 -0.147 0.000 0.963 263 F CB 1.169 40.073 39.000 -0.160 0.000 1.217 263 F HN 0.405 nan 8.300 nan 0.000 0.441 264 N N 4.984 123.293 118.700 -0.652 0.000 2.310 264 N HA 0.179 4.919 4.740 -0.000 0.000 0.292 264 N C -1.759 173.422 175.510 -0.549 0.000 1.049 264 N CA -0.431 52.366 53.050 -0.421 0.000 0.849 264 N CB 1.849 40.237 38.487 -0.166 0.000 1.532 264 N HN 0.586 nan 8.380 nan 0.000 0.479 265 W N 1.235 122.437 121.300 -0.163 0.000 2.358 265 W HA 0.179 4.839 4.660 -0.000 0.000 0.307 265 W C 1.539 178.019 176.519 -0.064 0.000 1.203 265 W CA -0.350 56.928 57.345 -0.112 0.000 1.279 265 W CB 0.887 30.334 29.460 -0.021 0.000 1.264 265 W HN 0.596 nan 8.180 nan 0.000 0.474 266 T N -0.381 114.271 114.554 0.162 0.000 2.978 266 T HA 0.338 4.688 4.350 -0.000 0.000 0.248 266 T C 0.339 175.100 174.700 0.100 0.000 1.018 266 T CA 0.240 62.398 62.100 0.097 0.000 1.026 266 T CB 0.292 69.181 68.868 0.036 0.000 1.032 266 T HN 0.207 nan 8.240 nan 0.000 0.485 267 I N 1.273 121.921 120.570 0.130 0.000 2.582 267 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 267 I C -1.028 175.141 176.117 0.087 0.000 1.066 267 I CA -1.521 59.833 61.300 0.090 0.000 1.053 267 I CB 2.289 40.332 38.000 0.071 0.000 1.241 267 I HN 0.231 nan 8.210 nan 0.000 0.421 268 A N 3.734 126.579 122.820 0.042 0.000 2.459 268 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 268 A C -1.083 176.501 177.584 0.001 0.000 1.039 268 A CA -0.675 51.367 52.037 0.009 0.000 0.698 268 A CB 1.914 20.901 19.000 -0.022 0.000 1.261 268 A HN 0.433 nan 8.150 nan 0.000 0.405 269 K N 0.165 120.562 120.400 -0.006 0.000 2.507 269 K HA 0.867 5.187 4.320 -0.000 0.000 0.251 269 K C -0.914 175.677 176.600 -0.015 0.000 0.943 269 K CA -0.007 56.275 56.287 -0.007 0.000 0.794 269 K CB 1.900 34.400 32.500 0.001 0.000 1.188 269 K HN 2.129 nan 8.250 nan 0.000 0.428 270 A N 1.305 124.114 122.820 -0.019 0.000 2.465 270 A HA 0.888 5.207 4.320 -0.000 0.000 0.292 270 A C 0.156 177.727 177.584 -0.021 0.000 1.041 270 A CA -0.059 51.965 52.037 -0.022 0.000 0.718 270 A CB 1.279 20.260 19.000 -0.031 0.000 1.266 270 A HN 1.864 nan 8.150 nan 0.000 0.403 271 G N 0.157 108.945 108.800 -0.021 0.000 2.756 271 G HA2 0.421 4.381 3.960 -0.000 0.000 0.678 271 G HA3 0.421 4.381 3.960 -0.000 0.000 0.678 271 G C 0.068 174.955 174.900 -0.022 0.000 1.349 271 G CA 0.727 45.813 45.100 -0.024 0.000 0.847 271 G HN 2.307 nan 8.290 nan 0.000 0.548 272 N N -2.453 116.231 118.700 -0.027 0.000 2.128 272 N HA 0.550 5.290 4.740 -0.000 0.000 0.276 272 N C 0.315 175.807 175.510 -0.029 0.000 1.008 272 N CA 1.397 54.433 53.050 -0.024 0.000 0.762 272 N CB 0.825 39.299 38.487 -0.021 0.000 1.811 272 N HN 1.613 nan 8.380 nan 0.000 0.722 273 V N 2.300 122.189 119.914 -0.042 0.000 2.495 273 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 273 V C 1.401 177.462 176.094 -0.055 0.000 1.031 273 V CA 0.096 62.366 62.300 -0.050 0.000 0.871 273 V CB 1.453 33.233 31.823 -0.070 0.000 0.988 273 V HN 0.615 nan 8.190 nan 0.000 0.432 274 S N 2.276 117.949 115.700 -0.045 0.000 2.474 274 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 274 S C 1.105 175.675 174.600 -0.050 0.000 0.997 274 S CA 1.191 59.367 58.200 -0.041 0.000 0.949 274 S CB -0.403 62.781 63.200 -0.028 0.000 0.766 274 S HN 0.922 nan 8.310 nan 0.000 0.517 275 N N 1.039 119.696 118.700 -0.071 0.000 2.230 275 N HA 0.195 4.935 4.740 -0.000 0.000 0.202 275 N C -0.167 175.261 175.510 -0.137 0.000 1.119 275 N CA -0.177 52.825 53.050 -0.081 0.000 0.851 275 N CB 0.099 38.545 38.487 -0.069 0.000 0.990 275 N HN 0.452 nan 8.380 nan 0.000 0.497 276 I N 1.206 121.690 120.570 -0.145 0.000 2.466 276 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 276 I C -0.433 175.634 176.117 -0.084 0.000 1.026 276 I CA -1.164 60.035 61.300 -0.168 0.000 1.078 276 I CB 1.975 39.835 38.000 -0.233 0.000 1.249 276 I HN -0.229 nan 8.210 nan 0.000 0.429 277 I N 9.092 129.630 120.570 -0.053 0.000 2.742 277 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 277 I C -1.752 174.347 176.117 -0.029 0.000 1.186 277 I CA -1.647 59.635 61.300 -0.029 0.000 1.417 277 I CB -0.226 37.767 38.000 -0.011 0.000 1.377 277 I HN 0.304 nan 8.210 nan 0.000 0.556 278 P HA 0.002 nan 4.420 nan 0.000 0.263 278 P C -0.128 177.162 177.300 -0.017 0.000 1.195 278 P CA -0.097 62.988 63.100 -0.025 0.000 0.762 278 P CB 0.886 32.571 31.700 -0.026 0.000 0.799 279 A N 3.294 126.106 122.820 -0.014 0.000 2.178 279 A HA 0.186 4.506 4.320 -0.000 0.000 0.211 279 A C 0.846 178.426 177.584 -0.007 0.000 1.157 279 A CA 0.714 52.747 52.037 -0.007 0.000 0.780 279 A CB -0.235 18.764 19.000 -0.002 0.000 0.828 279 A HN 0.684 nan 8.150 nan 0.000 0.476 280 S N -2.422 113.272 115.700 -0.010 0.000 2.550 280 S HA 0.794 5.264 4.470 -0.000 0.000 0.270 280 S C -0.744 173.848 174.600 -0.014 0.000 1.145 280 S CA -0.087 58.108 58.200 -0.009 0.000 0.852 280 S CB 1.463 64.661 63.200 -0.004 0.000 1.119 280 S HN 1.444 nan 8.310 nan 0.000 0.465 281 A N 1.076 123.887 122.820 -0.015 0.000 2.549 281 A HA 0.895 5.215 4.320 -0.000 0.000 0.297 281 A C -0.677 176.900 177.584 -0.013 0.000 1.061 281 A CA -0.797 51.227 52.037 -0.021 0.000 0.690 281 A CB 1.767 20.744 19.000 -0.038 0.000 1.287 281 A HN 0.905 nan 8.150 nan 0.000 0.402 282 T N 1.755 116.304 114.554 -0.008 0.000 2.886 282 T HA 0.660 5.009 4.350 -0.000 0.000 0.292 282 T C -0.813 173.897 174.700 0.016 0.000 1.012 282 T CA -0.246 61.863 62.100 0.014 0.000 0.982 282 T CB 0.914 69.797 68.868 0.026 0.000 1.018 282 T HN 0.507 nan 8.240 nan 0.000 0.451 283 L N 3.154 124.407 121.223 0.050 0.000 2.370 283 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 283 L C -0.456 176.577 176.870 0.272 0.000 1.002 283 L CA -1.029 53.868 54.840 0.095 0.000 0.818 283 L CB 1.948 43.946 42.059 -0.102 0.000 1.325 283 L HN 0.510 nan 8.230 nan 0.000 0.418 284 N N 1.698 120.598 118.700 0.333 0.000 2.295 284 N HA 0.724 5.464 4.740 -0.000 0.000 0.293 284 N C -1.256 174.396 175.510 0.237 0.000 1.040 284 N CA -0.400 52.809 53.050 0.265 0.000 0.840 284 N CB 2.770 41.343 38.487 0.144 0.000 1.468 284 N HN 0.655 nan 8.380 nan 0.000 0.478 285 A N 0.837 123.639 122.820 -0.030 0.000 2.401 285 A HA 0.386 4.706 4.320 -0.000 0.000 0.310 285 A C -0.957 176.423 177.584 -0.341 0.000 1.075 285 A CA -0.744 50.998 52.037 -0.491 0.000 0.746 285 A CB 1.475 19.597 19.000 -1.463 0.000 1.277 285 A HN 0.601 nan 8.150 nan 0.000 0.425 286 D N 1.893 122.071 120.400 -0.371 0.000 2.233 286 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 286 D C -1.168 174.969 176.300 -0.272 0.000 1.074 286 D CA 0.033 53.913 54.000 -0.199 0.000 0.838 286 D CB 1.482 42.216 40.800 -0.110 0.000 1.124 286 D HN 0.176 nan 8.370 nan 0.000 0.475 287 V N 4.896 124.721 119.914 -0.149 0.000 2.487 287 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 287 V C -0.014 176.110 176.094 0.050 0.000 1.028 287 V CA -0.779 61.524 62.300 0.004 0.000 0.860 287 V CB 1.802 33.743 31.823 0.197 0.000 0.991 287 V HN 0.480 nan 8.190 nan 0.000 0.427 288 R N 3.671 124.235 120.500 0.106 0.000 2.575 288 R HA 0.717 5.057 4.340 -0.000 0.000 0.293 288 R C -1.715 174.684 176.300 0.164 0.000 0.983 288 R CA -0.683 55.437 56.100 0.034 0.000 0.887 288 R CB 2.367 32.634 30.300 -0.056 0.000 1.184 288 R HN 0.824 nan 8.270 nan 0.000 0.445 289 Y N -0.966 119.297 120.300 -0.062 0.000 2.553 289 Y HA 0.708 5.258 4.550 -0.001 0.000 0.347 289 Y C 0.047 175.919 175.900 -0.047 0.000 1.019 289 Y CA -1.223 56.864 58.100 -0.022 0.000 1.032 289 Y CB 1.375 39.856 38.460 0.036 0.000 1.284 289 Y HN 0.524 nan 8.280 nan 0.000 0.466 290 A N 1.444 124.308 122.820 0.073 0.000 1.911 290 A HA 0.253 4.573 4.320 -0.000 0.000 0.212 290 A C 0.760 178.363 177.584 0.032 0.000 1.189 290 A CA 0.336 52.365 52.037 -0.013 0.000 0.639 290 A CB -0.042 18.953 19.000 -0.007 0.000 0.839 290 A HN 0.512 nan 8.150 nan 0.000 0.449 291 R N 0.360 120.940 120.500 0.134 0.000 2.514 291 R HA 0.358 4.698 4.340 -0.000 0.000 0.301 291 R C 0.267 176.720 176.300 0.256 0.000 0.962 291 R CA -0.531 55.646 56.100 0.127 0.000 0.882 291 R CB 0.755 31.093 30.300 0.064 0.000 1.143 291 R HN 0.583 nan 8.270 nan 0.000 0.452 292 N N 2.046 120.878 118.700 0.220 0.000 2.289 292 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 292 N C 1.631 177.210 175.510 0.116 0.000 1.016 292 N CA 1.551 54.736 53.050 0.225 0.000 0.872 292 N CB 0.129 38.720 38.487 0.172 0.000 0.973 292 N HN 0.781 nan 8.380 nan 0.000 0.433 293 E N 0.733 120.979 120.200 0.077 0.000 2.150 293 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 293 E C 0.478 177.082 176.600 0.008 0.000 0.985 293 E CA 0.959 57.379 56.400 0.032 0.000 0.814 293 E CB -0.265 29.446 29.700 0.019 0.000 0.752 293 E HN 0.197 nan 8.360 nan 0.000 0.466 294 D N 0.547 120.968 120.400 0.035 0.000 2.144 294 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 294 D C 1.604 177.883 176.300 -0.034 0.000 0.978 294 D CA 0.687 54.697 54.000 0.016 0.000 0.833 294 D CB -0.459 40.383 40.800 0.071 0.000 0.961 294 D HN 0.186 nan 8.370 nan 0.000 0.470 295 F N 1.975 121.754 119.950 -0.285 0.000 2.084 295 F HA -0.156 4.371 4.527 -0.001 0.000 0.296 295 F C 1.734 177.359 175.800 -0.292 0.000 1.111 295 F CA 1.290 58.988 58.000 -0.503 0.000 1.224 295 F CB -0.163 38.132 39.000 -1.174 0.000 0.991 295 F HN -0.214 nan 8.300 nan 0.000 0.471 296 D N 0.637 120.881 120.400 -0.260 0.000 2.123 296 D HA -0.204 4.435 4.640 -0.000 0.000 0.196 296 D C 2.391 178.532 176.300 -0.265 0.000 0.992 296 D CA 1.662 55.496 54.000 -0.277 0.000 0.833 296 D CB -0.801 39.942 40.800 -0.096 0.000 0.954 296 D HN 0.395 nan 8.370 nan 0.000 0.455 297 A N 1.022 123.731 122.820 -0.184 0.000 1.902 297 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 297 A C 2.333 179.798 177.584 -0.198 0.000 1.181 297 A CA 2.368 54.314 52.037 -0.152 0.000 0.623 297 A CB -0.739 18.202 19.000 -0.099 0.000 0.818 297 A HN 0.248 nan 8.150 nan 0.000 0.443 298 A N -1.073 121.599 122.820 -0.246 0.000 1.933 298 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 298 A C 2.142 179.521 177.584 -0.341 0.000 1.175 298 A CA 1.930 53.800 52.037 -0.278 0.000 0.628 298 A CB -0.439 18.416 19.000 -0.242 0.000 0.814 298 A HN 0.422 nan 8.150 nan 0.000 0.444 299 M N -0.198 119.128 119.600 -0.456 0.000 2.254 299 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 299 M C 2.544 178.696 176.300 -0.246 0.000 1.066 299 M CA 1.900 56.958 55.300 -0.404 0.000 1.123 299 M CB -1.412 30.833 32.600 -0.591 0.000 1.388 299 M HN 0.563 nan 8.290 nan 0.000 0.425 300 K N 0.305 120.572 120.400 -0.222 0.000 2.026 300 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 300 K C 2.011 178.537 176.600 -0.124 0.000 1.048 300 K CA 2.223 58.424 56.287 -0.144 0.000 0.929 300 K CB -1.891 30.536 32.500 -0.123 0.000 0.713 300 K HN 0.444 nan 8.250 nan 0.000 0.439 301 T N 1.036 115.502 114.554 -0.146 0.000 2.720 301 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 301 T C 1.951 176.575 174.700 -0.127 0.000 1.037 301 T CA 1.367 63.388 62.100 -0.131 0.000 1.144 301 T CB -0.298 68.477 68.868 -0.156 0.000 0.864 301 T HN 0.325 nan 8.240 nan 0.000 0.444 302 L N 1.947 123.073 121.223 -0.162 0.000 1.994 302 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 302 L C 2.828 179.679 176.870 -0.033 0.000 1.071 302 L CA 2.667 57.440 54.840 -0.111 0.000 0.745 302 L CB -1.213 40.775 42.059 -0.118 0.000 0.892 302 L HN 0.386 nan 8.230 nan 0.000 0.431 303 E N -0.416 119.758 120.200 -0.044 0.000 2.118 303 E HA -0.321 4.029 4.350 -0.000 0.000 0.195 303 E C 2.107 178.698 176.600 -0.015 0.000 0.992 303 E CA 1.592 57.981 56.400 -0.017 0.000 0.804 303 E CB -0.906 28.775 29.700 -0.032 0.000 0.741 303 E HN 0.767 nan 8.360 nan 0.000 0.458 304 E N -0.330 119.851 120.200 -0.032 0.000 2.028 304 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 304 E C 2.463 179.054 176.600 -0.016 0.000 0.988 304 E CA 0.937 57.321 56.400 -0.027 0.000 0.799 304 E CB -0.041 29.636 29.700 -0.039 0.000 0.755 304 E HN 0.448 nan 8.360 nan 0.000 0.447 305 R N -0.067 120.422 120.500 -0.018 0.000 2.189 305 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 305 R C 2.255 178.565 176.300 0.017 0.000 1.092 305 R CA 0.684 56.782 56.100 -0.003 0.000 0.989 305 R CB -0.143 30.153 30.300 -0.007 0.000 0.876 305 R HN 0.167 nan 8.270 nan 0.000 0.457 306 A N 1.109 123.947 122.820 0.029 0.000 1.933 306 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 306 A C 1.880 179.477 177.584 0.022 0.000 1.175 306 A CA 1.073 53.137 52.037 0.044 0.000 0.628 306 A CB -0.082 18.956 19.000 0.063 0.000 0.814 306 A HN 0.142 nan 8.150 nan 0.000 0.444 307 Q N -0.033 119.774 119.800 0.012 0.000 2.472 307 Q HA -0.007 4.333 4.340 -0.000 0.000 0.208 307 Q C 0.322 176.323 176.000 0.001 0.000 0.958 307 Q CA 0.508 56.315 55.803 0.006 0.000 0.932 307 Q CB -0.107 28.632 28.738 0.003 0.000 1.007 307 Q HN 0.770 nan 8.270 nan 0.000 0.508 308 Q N 1.267 121.068 119.800 0.001 0.000 3.247 308 Q HA 0.126 4.466 4.340 -0.000 0.000 0.326 308 Q C -0.550 175.448 176.000 -0.003 0.000 1.402 308 Q CA -0.018 55.784 55.803 -0.002 0.000 0.994 308 Q CB 0.001 28.737 28.738 -0.004 0.000 1.647 308 Q HN 0.058 nan 8.270 nan 0.000 0.523 309 K N 0.865 121.262 120.400 -0.003 0.000 2.469 309 K HA -0.063 4.257 4.320 -0.000 0.000 0.274 309 K C 0.947 177.542 176.600 -0.008 0.000 0.983 309 K CA 0.205 56.488 56.287 -0.006 0.000 0.974 309 K CB 0.734 33.231 32.500 -0.005 0.000 0.913 309 K HN 0.203 nan 8.250 nan 0.000 0.493 310 K N 2.406 122.798 120.400 -0.012 0.000 2.186 310 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 310 K C -0.069 176.525 176.600 -0.011 0.000 1.052 310 K CA 0.727 57.006 56.287 -0.012 0.000 0.965 310 K CB 0.298 32.788 32.500 -0.017 0.000 0.746 310 K HN 0.442 nan 8.250 nan 0.000 0.457 311 L N 2.107 123.323 121.223 -0.011 0.000 2.318 311 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 311 L C -2.100 174.766 176.870 -0.007 0.000 1.008 311 L CA -2.000 52.834 54.840 -0.009 0.000 0.846 311 L CB 1.646 43.699 42.059 -0.011 0.000 1.220 311 L HN -0.088 nan 8.230 nan 0.000 0.423 312 P HA -0.208 nan 4.420 nan 0.000 0.216 312 P C 1.406 178.705 177.300 -0.003 0.000 1.150 312 P CA 1.692 64.789 63.100 -0.004 0.000 0.843 312 P CB 0.382 32.080 31.700 -0.003 0.000 0.787 313 E N -0.658 119.540 120.200 -0.002 0.000 2.482 313 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 313 E C 1.096 177.695 176.600 -0.001 0.000 1.047 313 E CA 0.559 56.958 56.400 -0.001 0.000 0.869 313 E CB -0.983 28.716 29.700 -0.001 0.000 0.836 313 E HN 0.384 nan 8.360 nan 0.000 0.520 314 A N 0.795 123.613 122.820 -0.003 0.000 2.388 314 A HA 0.477 4.797 4.320 -0.000 0.000 0.257 314 A C -0.292 177.292 177.584 -0.001 0.000 1.095 314 A CA 0.099 52.134 52.037 -0.004 0.000 0.791 314 A CB 0.413 19.408 19.000 -0.008 0.000 1.029 314 A HN 0.284 nan 8.150 nan 0.000 0.489 315 D N 1.442 121.842 120.400 0.001 0.000 2.349 315 D HA 0.455 5.095 4.640 -0.000 0.000 0.232 315 D C -0.955 175.349 176.300 0.007 0.000 1.071 315 D CA -0.075 53.928 54.000 0.005 0.000 0.832 315 D CB 1.095 41.899 40.800 0.006 0.000 1.086 315 D HN 0.188 nan 8.370 nan 0.000 0.504 316 V N 3.257 123.177 119.914 0.010 0.000 2.370 316 V HA 0.696 4.816 4.120 -0.000 0.000 0.283 316 V C 0.447 176.557 176.094 0.027 0.000 1.023 316 V CA -0.693 61.618 62.300 0.017 0.000 0.857 316 V CB 0.842 32.675 31.823 0.017 0.000 0.985 316 V HN 0.611 nan 8.190 nan 0.000 0.443 317 K N 3.725 124.147 120.400 0.036 0.000 2.323 317 K HA 0.804 5.124 4.320 -0.000 0.000 0.259 317 K C -1.003 175.636 176.600 0.064 0.000 0.947 317 K CA -0.530 55.783 56.287 0.042 0.000 0.819 317 K CB 1.874 34.396 32.500 0.036 0.000 1.109 317 K HN 0.491 nan 8.250 nan 0.000 0.429 318 V N 3.595 123.550 119.914 0.070 0.000 2.398 318 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 318 V C -0.287 175.860 176.094 0.088 0.000 1.026 318 V CA -0.738 61.620 62.300 0.096 0.000 0.868 318 V CB 0.976 32.857 31.823 0.097 0.000 0.982 318 V HN 0.796 nan 8.190 nan 0.000 0.443 319 I N 5.339 125.972 120.570 0.106 0.000 2.389 319 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 319 I C -0.619 175.575 176.117 0.128 0.000 0.999 319 I CA -0.729 60.631 61.300 0.101 0.000 1.129 319 I CB 1.948 40.003 38.000 0.092 0.000 1.288 319 I HN 0.260 nan 8.210 nan 0.000 0.444 320 V N 4.897 124.887 119.914 0.128 0.000 2.417 320 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 320 V C 0.058 176.268 176.094 0.192 0.000 1.024 320 V CA -0.362 62.040 62.300 0.169 0.000 0.861 320 V CB 1.798 33.718 31.823 0.161 0.000 0.985 320 V HN 0.708 nan 8.190 nan 0.000 0.436 321 T N 4.126 118.821 114.554 0.236 0.000 2.842 321 T HA 0.245 4.595 4.350 -0.000 0.000 0.308 321 T C 0.145 175.006 174.700 0.267 0.000 1.041 321 T CA -0.452 61.808 62.100 0.268 0.000 0.964 321 T CB 0.501 69.562 68.868 0.322 0.000 0.972 321 T HN 0.484 nan 8.240 nan 0.000 0.460 322 R N 1.855 122.490 120.500 0.225 0.000 2.438 322 R HA 0.639 4.979 4.340 -0.000 0.000 0.287 322 R C 1.172 177.570 176.300 0.163 0.000 1.077 322 R CA -0.369 55.806 56.100 0.124 0.000 1.034 322 R CB 0.915 31.301 30.300 0.143 0.000 0.993 322 R HN 0.881 nan 8.270 nan 0.000 0.459 323 G N 1.009 109.807 108.800 -0.004 0.000 2.882 323 G HA2 0.293 4.253 3.960 -0.000 0.000 0.164 323 G HA3 0.293 4.253 3.960 -0.000 0.000 0.164 323 G C -0.465 174.409 174.900 -0.044 0.000 1.429 323 G CA -0.747 44.382 45.100 0.048 0.000 1.059 323 G HN 0.530 nan 8.290 nan 0.000 0.581 324 R N 1.509 121.917 120.500 -0.154 0.000 2.438 324 R HA 0.237 4.577 4.340 -0.000 0.000 0.287 324 R C -2.065 174.025 176.300 -0.349 0.000 1.077 324 R CA -1.144 54.755 56.100 -0.334 0.000 1.034 324 R CB 0.995 31.084 30.300 -0.353 0.000 0.993 324 R HN 0.346 nan 8.270 nan 0.000 0.459 325 P HA 0.010 nan 4.420 nan 0.000 0.273 325 P C -0.779 176.366 177.300 -0.259 0.000 1.250 325 P CA -0.244 62.732 63.100 -0.207 0.000 0.793 325 P CB 0.575 32.199 31.700 -0.126 0.000 1.011 326 A N 1.245 123.938 122.820 -0.211 0.000 2.407 326 A HA 0.386 4.706 4.320 -0.000 0.000 0.248 326 A C -0.536 177.023 177.584 -0.041 0.000 1.082 326 A CA -0.101 51.801 52.037 -0.226 0.000 0.785 326 A CB -0.555 18.313 19.000 -0.220 0.000 1.020 326 A HN 0.529 nan 8.150 nan 0.000 0.489 327 F N 2.604 122.451 119.950 -0.173 0.000 2.482 327 F HA 0.562 5.090 4.527 0.001 0.000 0.331 327 F C -0.652 175.094 175.800 -0.090 0.000 1.115 327 F CA -1.162 56.764 58.000 -0.123 0.000 0.955 327 F CB 1.557 40.477 39.000 -0.133 0.000 1.136 327 F HN 0.524 nan 8.300 nan 0.000 0.452 328 N N 4.469 122.561 118.700 -1.014 0.000 2.430 328 N HA 0.382 5.122 4.740 -0.000 0.000 0.290 328 N C 0.268 175.162 175.510 -1.027 0.000 1.063 328 N CA 0.009 52.548 53.050 -0.852 0.000 0.883 328 N CB 2.135 40.402 38.487 -0.366 0.000 1.465 328 N HN 0.799 nan 8.380 nan 0.000 0.493 329 A N 2.037 124.322 122.820 -0.893 0.000 1.865 329 A HA 0.187 4.506 4.320 -0.000 0.000 0.217 329 A C 1.148 178.627 177.584 -0.176 0.000 1.191 329 A CA 1.963 53.756 52.037 -0.407 0.000 0.623 329 A CB -1.039 17.865 19.000 -0.160 0.000 0.826 329 A HN 1.034 nan 8.150 nan 0.000 0.444 330 G N -3.318 105.386 108.800 -0.160 0.000 2.725 330 G HA2 0.145 4.105 3.960 -0.000 0.000 0.220 330 G HA3 0.145 4.105 3.960 -0.000 0.000 0.220 330 G C 0.599 175.474 174.900 -0.042 0.000 1.357 330 G CA 1.061 46.111 45.100 -0.085 0.000 0.866 330 G HN 1.302 nan 8.290 nan 0.000 0.548 331 E N -0.890 119.297 120.200 -0.022 0.000 2.031 331 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 331 E C 3.230 179.839 176.600 0.015 0.000 0.994 331 E CA 2.652 59.049 56.400 -0.005 0.000 0.800 331 E CB -1.160 28.540 29.700 -0.001 0.000 0.752 331 E HN 2.169 nan 8.360 nan 0.000 0.447 332 G N 0.578 109.397 108.800 0.031 0.000 2.446 332 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.217 332 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.217 332 G C 1.962 176.911 174.900 0.081 0.000 1.168 332 G CA 1.449 46.591 45.100 0.070 0.000 0.771 332 G HN 0.782 nan 8.290 nan 0.000 0.551 333 G N -0.087 108.752 108.800 0.066 0.000 2.432 333 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 333 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 333 G C 1.801 176.725 174.900 0.039 0.000 1.135 333 G CA 1.489 46.637 45.100 0.080 0.000 0.767 333 G HN 0.484 nan 8.290 nan 0.000 0.550 334 K N 0.245 120.651 120.400 0.010 0.000 2.097 334 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 334 K C 3.013 179.606 176.600 -0.011 0.000 1.050 334 K CA 1.586 57.868 56.287 -0.008 0.000 0.938 334 K CB -0.426 32.062 32.500 -0.019 0.000 0.718 334 K HN 0.352 nan 8.250 nan 0.000 0.442 335 K N 0.692 121.093 120.400 0.000 0.000 2.032 335 K HA 0.056 4.376 4.320 -0.000 0.000 0.209 335 K C 2.305 178.881 176.600 -0.039 0.000 1.048 335 K CA 1.724 58.004 56.287 -0.012 0.000 0.927 335 K CB -0.868 31.641 32.500 0.015 0.000 0.712 335 K HN 0.480 nan 8.250 nan 0.000 0.441 336 L N 0.533 121.743 121.223 -0.022 0.000 2.079 336 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 336 L C 2.418 179.248 176.870 -0.066 0.000 1.081 336 L CA 1.141 55.950 54.840 -0.052 0.000 0.752 336 L CB -0.806 41.244 42.059 -0.015 0.000 0.896 336 L HN 0.080 nan 8.230 nan 0.000 0.433 337 V N -0.335 119.552 119.914 -0.045 0.000 2.358 337 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 337 V C 2.164 178.214 176.094 -0.073 0.000 1.047 337 V CA 1.794 64.063 62.300 -0.052 0.000 1.035 337 V CB -0.478 31.327 31.823 -0.030 0.000 0.658 337 V HN 0.410 nan 8.190 nan 0.000 0.452 338 D N 0.198 120.553 120.400 -0.075 0.000 2.104 338 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 338 D C 2.255 178.457 176.300 -0.163 0.000 0.994 338 D CA 1.358 55.303 54.000 -0.091 0.000 0.830 338 D CB -0.193 40.562 40.800 -0.075 0.000 0.959 338 D HN 0.426 nan 8.370 nan 0.000 0.452 339 K N 0.675 120.939 120.400 -0.227 0.000 2.009 339 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 339 K C 2.214 178.504 176.600 -0.516 0.000 1.049 339 K CA 1.230 57.233 56.287 -0.473 0.000 0.929 339 K CB -0.180 32.075 32.500 -0.408 0.000 0.714 339 K HN 0.023 nan 8.250 nan 0.000 0.440 340 A N 1.163 123.851 122.820 -0.220 0.000 1.892 340 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 340 A C 2.417 180.000 177.584 -0.002 0.000 1.188 340 A CA 1.828 53.828 52.037 -0.062 0.000 0.631 340 A CB -0.872 18.089 19.000 -0.065 0.000 0.822 340 A HN 0.098 nan 8.150 nan 0.000 0.447 341 V N -0.254 119.637 119.914 -0.037 0.000 2.343 341 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 341 V C 3.029 179.168 176.094 0.075 0.000 1.051 341 V CA 1.980 64.301 62.300 0.035 0.000 1.036 341 V CB -1.337 30.487 31.823 0.002 0.000 0.654 341 V HN 0.652 nan 8.190 nan 0.000 0.451 342 A N -0.647 122.151 122.820 -0.035 0.000 1.845 342 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 342 A C 2.101 179.774 177.584 0.149 0.000 1.195 342 A CA 1.895 53.922 52.037 -0.016 0.000 0.616 342 A CB -0.860 18.046 19.000 -0.157 0.000 0.832 342 A HN 0.519 nan 8.150 nan 0.000 0.443 343 Y N -1.900 118.495 120.300 0.160 0.000 2.256 343 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 343 Y C 2.266 178.393 175.900 0.378 0.000 1.155 343 Y CA 0.841 59.088 58.100 0.246 0.000 1.203 343 Y CB -1.174 37.379 38.460 0.155 0.000 0.980 343 Y HN 0.501 nan 8.280 nan 0.000 0.530 344 Y N 0.681 121.159 120.300 0.296 0.000 2.263 344 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 344 Y C 2.512 178.499 175.900 0.145 0.000 1.130 344 Y CA 2.111 60.344 58.100 0.221 0.000 1.179 344 Y CB -0.559 37.985 38.460 0.140 0.000 0.998 344 Y HN 0.086 nan 8.280 nan 0.000 0.532 345 K N 0.600 121.111 120.400 0.185 0.000 2.097 345 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 345 K C 1.830 178.428 176.600 -0.005 0.000 1.049 345 K CA 1.875 58.197 56.287 0.058 0.000 0.933 345 K CB -0.930 31.611 32.500 0.069 0.000 0.717 345 K HN 0.630 nan 8.250 nan 0.000 0.442 346 E N -0.230 120.012 120.200 0.069 0.000 2.118 346 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 346 E C 2.021 178.469 176.600 -0.253 0.000 0.992 346 E CA 0.957 57.356 56.400 -0.001 0.000 0.804 346 E CB -0.136 29.692 29.700 0.214 0.000 0.741 346 E HN 0.605 nan 8.360 nan 0.000 0.458 347 A N 0.043 122.696 122.820 -0.278 0.000 2.302 347 A HA 0.336 4.656 4.320 -0.000 0.000 0.219 347 A C 1.473 178.892 177.584 -0.274 0.000 1.243 347 A CA 0.623 52.422 52.037 -0.398 0.000 0.856 347 A CB -0.210 18.645 19.000 -0.241 0.000 0.893 347 A HN 0.305 nan 8.150 nan 0.000 0.491 348 G N -1.686 106.959 108.800 -0.259 0.000 2.136 348 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 348 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 348 G C 0.584 175.357 174.900 -0.211 0.000 0.989 348 G CA 0.256 45.236 45.100 -0.199 0.000 0.682 348 G HN 1.395 nan 8.290 nan 0.000 0.522 349 G N -1.198 107.379 108.800 -0.372 0.000 2.410 349 G HA2 0.685 4.645 3.960 -0.000 0.000 0.330 349 G HA3 0.685 4.645 3.960 -0.000 0.000 0.330 349 G C -0.238 174.632 174.900 -0.049 0.000 1.142 349 G CA 0.461 45.262 45.100 -0.499 0.000 0.902 349 G HN 0.974 nan 8.290 nan 0.000 0.491 350 T N 1.135 115.787 114.554 0.164 0.000 2.815 350 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 350 T C -0.660 174.200 174.700 0.268 0.000 1.000 350 T CA -0.535 61.683 62.100 0.196 0.000 0.958 350 T CB 0.308 69.234 68.868 0.097 0.000 0.944 350 T HN 0.286 nan 8.240 nan 0.000 0.442 351 L N 4.632 125.990 121.223 0.224 0.000 2.333 351 L HA 0.726 5.066 4.340 -0.000 0.000 0.280 351 L C 0.933 177.834 176.870 0.051 0.000 1.004 351 L CA -0.920 53.981 54.840 0.102 0.000 0.820 351 L CB 1.703 43.769 42.059 0.012 0.000 1.247 351 L HN 0.829 nan 8.230 nan 0.000 0.416 352 G N 2.512 111.331 108.800 0.030 0.000 2.502 352 G HA2 0.591 4.550 3.960 -0.000 0.000 0.305 352 G HA3 0.591 4.550 3.960 -0.000 0.000 0.305 352 G C -1.068 173.833 174.900 0.001 0.000 1.190 352 G CA -0.354 44.757 45.100 0.019 0.000 0.933 352 G HN 0.311 nan 8.290 nan 0.000 0.503 353 V N 0.167 120.080 119.914 -0.001 0.000 2.525 353 V HA 0.695 4.815 4.120 -0.000 0.000 0.299 353 V C 0.099 176.189 176.094 -0.008 0.000 1.034 353 V CA -0.573 61.722 62.300 -0.009 0.000 0.863 353 V CB 0.892 32.708 31.823 -0.012 0.000 0.999 353 V HN 1.140 nan 8.190 nan 0.000 0.423 354 E N 1.988 122.182 120.200 -0.009 0.000 2.179 354 E HA 0.653 5.003 4.350 -0.000 0.000 0.275 354 E C 0.771 177.361 176.600 -0.017 0.000 0.945 354 E CA 0.026 56.419 56.400 -0.010 0.000 0.792 354 E CB 1.485 31.181 29.700 -0.007 0.000 1.125 354 E HN 0.967 nan 8.360 nan 0.000 0.397 355 E N 2.047 122.233 120.200 -0.023 0.000 2.038 355 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 355 E C 0.944 177.519 176.600 -0.043 0.000 1.000 355 E CA 1.757 58.136 56.400 -0.035 0.000 0.803 355 E CB -0.195 29.485 29.700 -0.033 0.000 0.750 355 E HN 0.577 nan 8.360 nan 0.000 0.448 356 R N -0.859 119.620 120.500 -0.036 0.000 2.651 356 R HA 0.553 4.893 4.340 -0.000 0.000 0.278 356 R C -0.828 175.454 176.300 -0.031 0.000 1.010 356 R CA 0.058 56.134 56.100 -0.040 0.000 0.896 356 R CB 2.262 32.532 30.300 -0.051 0.000 1.211 356 R HN 0.397 nan 8.270 nan 0.000 0.456 357 T N -2.316 112.221 114.554 -0.028 0.000 2.907 357 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 357 T C 0.930 175.600 174.700 -0.050 0.000 1.066 357 T CA -0.398 61.684 62.100 -0.031 0.000 1.012 357 T CB 2.006 70.863 68.868 -0.018 0.000 1.184 357 T HN 0.528 nan 8.240 nan 0.000 0.522 358 G N 0.608 109.373 108.800 -0.058 0.000 2.679 358 G HA2 0.345 4.305 3.960 -0.000 0.000 0.214 358 G HA3 0.345 4.305 3.960 -0.000 0.000 0.214 358 G C 0.889 175.730 174.900 -0.099 0.000 1.315 358 G CA 0.115 45.167 45.100 -0.078 0.000 0.836 358 G HN 1.156 nan 8.290 nan 0.000 0.580 359 G N 0.433 109.173 108.800 -0.100 0.000 2.340 359 G HA2 0.466 4.426 3.960 -0.000 0.000 0.245 359 G HA3 0.466 4.426 3.960 -0.000 0.000 0.245 359 G C 0.455 175.285 174.900 -0.118 0.000 1.294 359 G CA 0.337 45.365 45.100 -0.119 0.000 0.896 359 G HN 0.544 nan 8.290 nan 0.000 0.522 360 G N 0.548 109.264 108.800 -0.141 0.000 2.528 360 G HA2 0.657 4.617 3.960 -0.000 0.000 0.289 360 G HA3 0.657 4.617 3.960 -0.000 0.000 0.289 360 G C 0.257 175.065 174.900 -0.152 0.000 1.192 360 G CA 0.400 45.406 45.100 -0.156 0.000 0.921 360 G HN 1.075 nan 8.290 nan 0.000 0.512 361 T N -3.008 111.441 114.554 -0.176 0.000 2.654 361 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 361 T C 0.128 174.738 174.700 -0.151 0.000 1.062 361 T CA -0.485 61.532 62.100 -0.137 0.000 1.041 361 T CB 1.401 70.196 68.868 -0.121 0.000 1.417 361 T HN 0.182 nan 8.240 nan 0.000 0.510 362 D N 0.231 120.590 120.400 -0.068 0.000 2.384 362 D HA 0.096 4.736 4.640 -0.000 0.000 0.222 362 D C 2.095 178.343 176.300 -0.087 0.000 0.976 362 D CA 1.098 55.101 54.000 0.005 0.000 0.915 362 D CB -0.516 40.316 40.800 0.053 0.000 0.896 362 D HN 0.673 nan 8.370 nan 0.000 0.523 363 A N 0.984 123.658 122.820 -0.242 0.000 1.933 363 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 363 A C 2.336 179.664 177.584 -0.427 0.000 1.175 363 A CA 1.773 53.548 52.037 -0.436 0.000 0.628 363 A CB -0.503 18.031 19.000 -0.777 0.000 0.814 363 A HN 0.239 nan 8.150 nan 0.000 0.444 364 A N -1.465 121.140 122.820 -0.357 0.000 1.933 364 A HA -0.076 4.243 4.320 -0.000 0.000 0.218 364 A C 2.058 179.527 177.584 -0.191 0.000 1.175 364 A CA 1.646 53.548 52.037 -0.225 0.000 0.628 364 A CB -0.671 18.129 19.000 -0.334 0.000 0.814 364 A HN 0.576 nan 8.150 nan 0.000 0.444 365 Y N -0.552 119.709 120.300 -0.065 0.000 2.243 365 Y HA 0.127 4.678 4.550 0.000 0.000 0.293 365 Y C 2.896 178.781 175.900 -0.026 0.000 1.124 365 Y CA 0.334 58.410 58.100 -0.040 0.000 1.159 365 Y CB -0.782 37.641 38.460 -0.062 0.000 1.008 365 Y HN 0.294 nan 8.280 nan 0.000 0.527 366 A N 0.134 123.015 122.820 0.101 0.000 1.933 366 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 366 A C 2.403 180.022 177.584 0.058 0.000 1.175 366 A CA 1.741 53.808 52.037 0.050 0.000 0.628 366 A CB -1.169 17.828 19.000 -0.006 0.000 0.814 366 A HN 0.373 nan 8.150 nan 0.000 0.444 367 A N -0.273 122.589 122.820 0.070 0.000 2.070 367 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 367 A C 1.997 179.652 177.584 0.119 0.000 1.159 367 A CA 1.249 53.379 52.037 0.155 0.000 0.656 367 A CB -0.586 18.631 19.000 0.361 0.000 0.800 367 A HN 0.502 nan 8.150 nan 0.000 0.453 368 L N 0.482 121.768 121.223 0.105 0.000 2.265 368 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 368 L C 2.746 179.657 176.870 0.069 0.000 1.117 368 L CA 1.362 56.257 54.840 0.092 0.000 0.782 368 L CB -0.467 41.661 42.059 0.116 0.000 0.914 368 L HN 0.604 nan 8.230 nan 0.000 0.441 369 S N -0.756 114.981 115.700 0.061 0.000 2.481 369 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 369 S C 1.699 176.316 174.600 0.029 0.000 0.996 369 S CA 0.594 58.817 58.200 0.039 0.000 0.942 369 S CB 0.156 63.373 63.200 0.028 0.000 0.768 369 S HN 0.556 nan 8.310 nan 0.000 0.520 370 G N 0.814 109.638 108.800 0.040 0.000 2.195 370 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 370 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 370 G C 0.019 174.931 174.900 0.020 0.000 0.984 370 G CA 0.164 45.282 45.100 0.029 0.000 0.633 370 G HN 0.504 nan 8.290 nan 0.000 0.525 371 K N 1.080 121.489 120.400 0.015 0.000 2.237 371 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 371 K C -2.419 174.205 176.600 0.041 0.000 1.015 371 K CA -1.994 54.287 56.287 -0.010 0.000 0.949 371 K CB 0.382 32.862 32.500 -0.034 0.000 0.976 371 K HN 0.096 nan 8.250 nan 0.000 0.472 372 P HA 0.094 nan 4.420 nan 0.000 0.268 372 P C -0.796 176.597 177.300 0.155 0.000 1.204 372 P CA -0.172 63.008 63.100 0.134 0.000 0.768 372 P CB 0.618 32.441 31.700 0.205 0.000 0.842 373 V N 4.696 124.711 119.914 0.170 0.000 2.789 373 V HA 0.513 4.632 4.120 -0.000 0.000 0.311 373 V C -0.181 175.964 176.094 0.085 0.000 1.073 373 V CA -0.656 61.702 62.300 0.096 0.000 0.921 373 V CB 2.314 34.149 31.823 0.020 0.000 1.009 373 V HN 0.467 nan 8.190 nan 0.000 0.426 374 I N 2.710 123.262 120.570 -0.028 0.000 2.545 374 I HA 0.744 4.914 4.170 -0.000 0.000 0.292 374 I C -0.821 175.180 176.117 -0.193 0.000 1.040 374 I CA -0.280 60.979 61.300 -0.067 0.000 1.068 374 I CB 2.190 40.148 38.000 -0.070 0.000 1.251 374 I HN 0.861 nan 8.210 nan 0.000 0.424 375 E N 3.828 123.910 120.200 -0.196 0.000 2.339 375 E HA 0.604 4.954 4.350 -0.000 0.000 0.262 375 E C -0.494 175.978 176.600 -0.214 0.000 0.934 375 E CA -0.338 55.914 56.400 -0.246 0.000 0.802 375 E CB 1.871 31.410 29.700 -0.269 0.000 1.275 375 E HN 0.528 nan 8.360 nan 0.000 0.427 376 S N 0.713 116.284 115.700 -0.214 0.000 3.808 376 S HA -0.126 4.343 4.470 -0.000 0.000 0.312 376 S C 0.450 174.928 174.600 -0.205 0.000 1.134 376 S CA 0.721 58.820 58.200 -0.169 0.000 0.884 376 S CB -2.005 61.124 63.200 -0.118 0.000 0.918 376 S HN 0.568 nan 8.310 nan 0.000 0.523 377 L N 0.375 121.401 121.223 -0.328 0.000 2.611 377 L HA 0.276 4.616 4.340 -0.000 0.000 0.229 377 L C 1.655 178.525 176.870 -0.001 0.000 1.137 377 L CA 0.329 54.977 54.840 -0.321 0.000 0.901 377 L CB -0.362 41.230 42.059 -0.778 0.000 1.098 377 L HN 0.503 nan 8.230 nan 0.000 0.456 378 G N 0.122 108.951 108.800 0.048 0.000 2.535 378 G HA2 0.436 4.396 3.960 -0.000 0.000 0.282 378 G HA3 0.436 4.396 3.960 -0.000 0.000 0.282 378 G C -0.140 174.810 174.900 0.084 0.000 1.350 378 G CA -0.687 44.505 45.100 0.153 0.000 1.039 378 G HN -0.024 nan 8.290 nan 0.000 0.509 379 L N 1.913 123.182 121.223 0.076 0.000 2.380 379 L HA 0.252 4.591 4.340 -0.000 0.000 0.273 379 L C -1.664 175.239 176.870 0.055 0.000 1.138 379 L CA -1.515 53.371 54.840 0.077 0.000 0.832 379 L CB 1.260 43.366 42.059 0.079 0.000 1.124 379 L HN 0.322 nan 8.230 nan 0.000 0.454 380 P HA 0.200 nan 4.420 nan 0.000 0.276 380 P C -0.379 176.992 177.300 0.119 0.000 1.230 380 P CA 0.023 63.183 63.100 0.100 0.000 0.776 380 P CB 1.576 33.351 31.700 0.124 0.000 0.888 381 G N 1.453 110.341 108.800 0.147 0.000 2.815 381 G HA2 0.678 4.638 3.960 -0.000 0.000 0.305 381 G HA3 0.678 4.638 3.960 -0.000 0.000 0.305 381 G C -2.208 172.769 174.900 0.128 0.000 1.277 381 G CA -0.590 44.571 45.100 0.101 0.000 0.795 381 G HN 0.477 nan 8.290 nan 0.000 0.528 382 F N -1.666 118.055 119.950 -0.382 0.000 2.693 382 F HA 0.537 5.064 4.527 -0.001 0.000 0.309 382 F C 0.745 176.301 175.800 -0.407 0.000 1.129 382 F CA 0.747 58.456 58.000 -0.486 0.000 0.948 382 F CB 1.679 40.253 39.000 -0.710 0.000 1.315 382 F HN 1.748 nan 8.300 nan 0.000 0.447 383 G N 2.172 110.224 108.800 -1.246 0.000 2.199 383 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 383 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 383 G C -0.243 174.464 174.900 -0.321 0.000 0.982 383 G CA 0.217 44.885 45.100 -0.719 0.000 0.632 383 G HN 1.396 nan 8.290 nan 0.000 0.529 384 Y N -0.795 119.410 120.300 -0.159 0.000 2.411 384 Y HA 0.557 5.107 4.550 -0.000 0.000 0.333 384 Y C 1.186 177.109 175.900 0.037 0.000 1.186 384 Y CA -0.443 57.654 58.100 -0.004 0.000 1.381 384 Y CB 0.208 38.722 38.460 0.090 0.000 1.273 384 Y HN 0.465 nan 8.280 nan 0.000 0.546 385 H N 0.516 119.567 119.070 -0.031 0.000 2.819 385 H HA -0.154 4.402 4.556 0.000 0.000 0.315 385 H C -0.247 174.978 175.328 -0.172 0.000 1.242 385 H CA 0.928 56.913 56.048 -0.105 0.000 1.157 385 H CB -1.325 28.411 29.762 -0.042 0.000 1.451 385 H HN 0.920 nan 8.280 nan 0.000 0.430 386 S N -1.375 114.260 115.700 -0.107 0.000 2.672 386 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 386 S C 0.128 174.687 174.600 -0.070 0.000 1.171 386 S CA -0.733 57.398 58.200 -0.114 0.000 0.817 386 S CB 2.006 65.081 63.200 -0.208 0.000 1.150 386 S HN -0.035 nan 8.310 nan 0.000 0.478 387 D N 0.703 121.081 120.400 -0.037 0.000 2.339 387 D HA 0.265 4.905 4.640 -0.000 0.000 0.217 387 D C -0.074 176.258 176.300 0.053 0.000 1.050 387 D CA 0.389 54.396 54.000 0.012 0.000 0.856 387 D CB 0.090 40.898 40.800 0.013 0.000 0.922 387 D HN 0.395 nan 8.370 nan 0.000 0.518 388 K N 0.517 120.944 120.400 0.044 0.000 2.098 388 K HA 0.575 4.895 4.320 -0.000 0.000 0.261 388 K C 0.036 176.745 176.600 0.182 0.000 0.987 388 K CA -0.686 55.676 56.287 0.125 0.000 0.916 388 K CB 1.522 34.120 32.500 0.162 0.000 1.039 388 K HN -0.132 nan 8.250 nan 0.000 0.455 389 A N 1.909 124.893 122.820 0.272 0.000 2.520 389 A HA -0.033 4.287 4.320 -0.000 0.000 0.245 389 A C -0.018 177.812 177.584 0.410 0.000 1.072 389 A CA 0.178 52.421 52.037 0.344 0.000 0.761 389 A CB -0.067 19.165 19.000 0.387 0.000 1.004 389 A HN 0.777 nan 8.150 nan 0.000 0.499 390 E N 1.338 121.733 120.200 0.324 0.000 2.301 390 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 390 E C -1.137 175.588 176.600 0.208 0.000 1.030 390 E CA -0.348 56.184 56.400 0.220 0.000 0.852 390 E CB 0.626 30.469 29.700 0.239 0.000 1.060 390 E HN 0.679 nan 8.360 nan 0.000 0.401 391 Y N 0.470 120.800 120.300 0.050 0.000 2.670 391 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 391 Y C -1.542 174.332 175.900 -0.043 0.000 1.185 391 Y CA -1.252 56.731 58.100 -0.196 0.000 1.053 391 Y CB 0.547 38.516 38.460 -0.819 0.000 1.298 391 Y HN 0.202 nan 8.280 nan 0.000 0.459 392 V N -0.948 119.089 119.914 0.205 0.000 2.864 392 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 392 V C -1.016 175.210 176.094 0.220 0.000 1.073 392 V CA -0.770 61.637 62.300 0.178 0.000 0.956 392 V CB 1.877 33.765 31.823 0.108 0.000 1.023 392 V HN 0.867 nan 8.190 nan 0.000 0.435 393 D N 1.814 122.327 120.400 0.189 0.000 2.393 393 D HA 0.344 4.983 4.640 -0.000 0.000 0.232 393 D C 1.024 177.374 176.300 0.083 0.000 1.192 393 D CA -0.057 54.025 54.000 0.136 0.000 0.882 393 D CB 0.758 41.645 40.800 0.145 0.000 1.038 393 D HN 0.567 nan 8.370 nan 0.000 0.499 394 I N 2.132 122.729 120.570 0.046 0.000 2.264 394 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 394 I C 2.188 178.321 176.117 0.028 0.000 1.111 394 I CA 1.194 62.513 61.300 0.033 0.000 1.382 394 I CB -0.175 37.832 38.000 0.012 0.000 1.060 394 I HN 0.420 nan 8.210 nan 0.000 0.418 395 S N 0.875 116.591 115.700 0.026 0.000 2.500 395 S HA -0.046 4.424 4.470 -0.000 0.000 0.239 395 S C 1.832 176.453 174.600 0.035 0.000 0.989 395 S CA 0.773 58.986 58.200 0.022 0.000 0.951 395 S CB -0.281 62.931 63.200 0.019 0.000 0.759 395 S HN 0.425 nan 8.310 nan 0.000 0.523 396 A N 0.911 123.770 122.820 0.064 0.000 2.238 396 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 396 A C 1.817 179.460 177.584 0.098 0.000 1.179 396 A CA -0.103 51.994 52.037 0.100 0.000 0.827 396 A CB -0.550 18.544 19.000 0.158 0.000 0.856 396 A HN 0.533 nan 8.150 nan 0.000 0.488 397 I N 0.499 121.103 120.570 0.056 0.000 2.118 397 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 397 I C -0.514 175.612 176.117 0.014 0.000 1.070 397 I CA 1.697 63.020 61.300 0.038 0.000 1.327 397 I CB -1.219 36.781 38.000 0.000 0.000 1.034 397 I HN 0.193 nan 8.210 nan 0.000 0.405 398 P HA -0.198 nan 4.420 nan 0.000 0.214 398 P C 1.296 178.554 177.300 -0.070 0.000 1.163 398 P CA 1.678 64.680 63.100 -0.162 0.000 0.883 398 P CB -0.213 31.287 31.700 -0.334 0.000 0.788 399 R N -0.869 119.633 120.500 0.003 0.000 2.152 399 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 399 R C 2.082 178.587 176.300 0.342 0.000 1.117 399 R CA 0.979 57.145 56.100 0.111 0.000 0.981 399 R CB -0.692 29.528 30.300 -0.134 0.000 0.870 399 R HN 0.052 nan 8.270 nan 0.000 0.451 400 R N 1.296 121.988 120.500 0.319 0.000 2.066 400 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 400 R C 2.380 178.831 176.300 0.251 0.000 1.131 400 R CA 1.103 57.405 56.100 0.336 0.000 0.955 400 R CB -0.645 29.797 30.300 0.236 0.000 0.851 400 R HN 0.326 nan 8.270 nan 0.000 0.432 401 L N -0.529 120.798 121.223 0.173 0.000 2.083 401 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 401 L C 2.434 179.378 176.870 0.123 0.000 1.083 401 L CA 1.289 56.202 54.840 0.121 0.000 0.752 401 L CB -0.623 41.473 42.059 0.061 0.000 0.899 401 L HN 0.132 nan 8.230 nan 0.000 0.433 402 Y N 0.586 120.911 120.300 0.042 0.000 2.114 402 Y HA -0.357 4.192 4.550 -0.000 0.000 0.284 402 Y C 2.788 178.733 175.900 0.076 0.000 1.143 402 Y CA 2.126 60.251 58.100 0.042 0.000 1.135 402 Y CB -0.169 38.353 38.460 0.102 0.000 0.980 402 Y HN 0.050 nan 8.280 nan 0.000 0.499 403 M N -0.059 119.730 119.600 0.315 0.000 2.108 403 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 403 M C 2.241 178.607 176.300 0.109 0.000 1.066 403 M CA 2.220 57.684 55.300 0.272 0.000 1.107 403 M CB -0.358 32.508 32.600 0.444 0.000 1.356 403 M HN 0.388 nan 8.290 nan 0.000 0.406 404 A N 0.412 123.307 122.820 0.125 0.000 1.865 404 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 404 A C 2.363 179.957 177.584 0.017 0.000 1.191 404 A CA 2.207 54.321 52.037 0.128 0.000 0.623 404 A CB -1.406 17.728 19.000 0.224 0.000 0.826 404 A HN 0.692 nan 8.150 nan 0.000 0.444 405 A N -0.853 121.927 122.820 -0.067 0.000 1.883 405 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 405 A C 2.269 179.697 177.584 -0.260 0.000 1.186 405 A CA 1.699 53.643 52.037 -0.155 0.000 0.624 405 A CB -0.537 18.336 19.000 -0.211 0.000 0.822 405 A HN 0.376 nan 8.150 nan 0.000 0.444 406 R N -0.554 119.680 120.500 -0.443 0.000 2.083 406 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 406 R C 2.153 178.159 176.300 -0.489 0.000 1.137 406 R CA 1.490 57.166 56.100 -0.705 0.000 0.951 406 R CB -1.040 28.550 30.300 -1.182 0.000 0.851 406 R HN 0.623 nan 8.270 nan 0.000 0.434 407 L N 0.155 121.289 121.223 -0.149 0.000 2.017 407 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 407 L C 2.450 179.314 176.870 -0.010 0.000 1.073 407 L CA 1.195 56.083 54.840 0.079 0.000 0.745 407 L CB -0.329 41.794 42.059 0.107 0.000 0.894 407 L HN 0.153 nan 8.230 nan 0.000 0.432 408 I N -0.786 119.767 120.570 -0.028 0.000 2.163 408 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 408 I C 2.587 178.697 176.117 -0.012 0.000 1.085 408 I CA 1.540 62.826 61.300 -0.023 0.000 1.347 408 I CB -0.242 37.741 38.000 -0.027 0.000 1.044 408 I HN 0.298 nan 8.210 nan 0.000 0.408 409 M N 0.099 119.678 119.600 -0.035 0.000 2.067 409 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 409 M C 2.061 178.370 176.300 0.015 0.000 1.069 409 M CA 2.166 57.469 55.300 0.005 0.000 1.117 409 M CB -0.645 31.926 32.600 -0.048 0.000 1.334 409 M HN 0.202 nan 8.290 nan 0.000 0.407 410 D N 0.582 120.970 120.400 -0.019 0.000 2.117 410 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 410 D C 1.847 178.155 176.300 0.012 0.000 0.987 410 D CA 1.335 55.352 54.000 0.029 0.000 0.829 410 D CB -0.020 40.854 40.800 0.124 0.000 0.961 410 D HN 0.290 nan 8.370 nan 0.000 0.460 411 L N -0.503 120.693 121.223 -0.045 0.000 2.179 411 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 411 L C 2.586 179.488 176.870 0.054 0.000 1.096 411 L CA 0.880 55.638 54.840 -0.137 0.000 0.779 411 L CB -0.556 41.275 42.059 -0.380 0.000 0.922 411 L HN 0.174 nan 8.230 nan 0.000 0.443 412 G N 0.047 108.902 108.800 0.090 0.000 2.422 412 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.218 412 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.218 412 G C 0.964 175.969 174.900 0.175 0.000 1.146 412 G CA 0.736 45.947 45.100 0.185 0.000 0.769 412 G HN 0.433 nan 8.290 nan 0.000 0.547 413 A N 0.035 122.928 122.820 0.122 0.000 2.829 413 A HA 0.723 5.043 4.320 -0.000 0.000 0.248 413 A C 1.367 179.008 177.584 0.095 0.000 1.654 413 A CA 0.263 52.356 52.037 0.093 0.000 0.860 413 A CB -0.598 18.444 19.000 0.069 0.000 1.696 413 A HN 0.749 nan 8.150 nan 0.000 0.576 414 G N 0.000 108.845 108.800 0.075 0.000 5.446 414 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 414 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 414 G CA 0.000 45.147 45.100 0.078 0.000 0.502 414 G HN 0.000 nan 8.290 nan 0.000 0.925