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 3hqq_1_T DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 Q N 0.757 120.540 119.800 -0.028 0.000 2.167 2 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 2 Q C 1.746 177.761 176.000 0.024 0.000 0.970 2 Q CA 1.951 57.738 55.803 -0.027 0.000 0.855 2 Q CB -0.342 28.352 28.738 -0.073 0.000 0.911 2 Q HN 0.739 nan 8.270 nan 0.000 0.438 3 L N -0.872 120.356 121.223 0.009 0.000 2.109 3 L HA 0.004 4.344 4.340 0.000 0.000 0.207 3 L C 1.994 178.878 176.870 0.025 0.000 1.086 3 L CA 1.404 56.250 54.840 0.009 0.000 0.760 3 L CB -0.500 41.557 42.059 -0.003 0.000 0.910 3 L HN 0.306 nan 8.230 nan 0.000 0.437 4 A N -0.462 122.383 122.820 0.041 0.000 1.873 4 A HA -0.311 4.009 4.320 0.000 0.000 0.215 4 A C 2.070 179.684 177.584 0.051 0.000 1.186 4 A CA 1.703 53.764 52.037 0.039 0.000 0.616 4 A CB -1.093 17.933 19.000 0.044 0.000 0.823 4 A HN 0.722 nan 8.150 nan 0.000 0.442 5 H N 0.548 119.611 119.070 -0.012 0.000 2.390 5 H HA -0.140 4.416 4.556 0.000 0.000 0.298 5 H C 1.878 177.196 175.328 -0.017 0.000 1.106 5 H CA 2.071 58.113 56.048 -0.009 0.000 1.297 5 H CB -0.079 29.677 29.762 -0.010 0.000 1.375 5 H HN 0.410 nan 8.280 nan 0.000 0.509 6 N N 0.172 118.874 118.700 0.003 0.000 2.272 6 N HA -0.125 4.615 4.740 0.000 0.000 0.185 6 N C 1.850 177.304 175.510 -0.094 0.000 1.014 6 N CA 1.099 54.112 53.050 -0.060 0.000 0.870 6 N CB -0.157 38.317 38.487 -0.022 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.323 121.503 121.223 -0.071 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.184 179.010 176.870 -0.073 0.000 1.107 7 L CA 1.218 56.025 54.840 -0.054 0.000 0.783 7 L CB -0.579 41.464 42.059 -0.027 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.477 111.999 114.554 -0.128 0.000 3.100 8 T HA 0.138 4.488 4.350 0.000 0.000 0.253 8 T C 0.772 175.388 174.700 -0.141 0.000 1.118 8 T CA -0.171 61.852 62.100 -0.129 0.000 1.058 8 T CB -0.312 68.464 68.868 -0.153 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.971 121.223 -0.167 0.000 2.452 9 L HA 0.526 4.866 4.340 0.000 0.000 0.267 9 L C 0.495 177.342 176.870 -0.038 0.000 1.188 9 L CA -0.545 54.232 54.840 -0.105 0.000 0.821 9 L CB 0.919 42.921 42.059 -0.095 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.991 116.691 115.700 -0.001 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.710 175.335 174.600 0.042 0.000 1.112 10 S CA -0.898 57.317 58.200 0.025 0.000 0.925 10 S CB 1.427 64.662 63.200 0.059 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.225 121.798 120.570 0.006 0.000 2.454 11 I HA 0.058 4.228 4.170 0.000 0.000 0.254 11 I C 0.750 176.909 176.117 0.071 0.000 1.156 11 I CA 1.580 62.872 61.300 -0.013 0.000 1.433 11 I CB -0.275 37.658 38.000 -0.111 0.000 1.082 11 I HN 0.515 nan 8.210 nan 0.000 0.432 12 F N 2.377 122.331 119.950 0.008 0.000 2.773 12 F HA 0.225 4.752 4.527 0.000 0.000 0.304 12 F C 0.444 176.249 175.800 0.008 0.000 1.129 12 F CA -1.067 56.937 58.000 0.007 0.000 1.378 12 F CB -0.913 38.090 39.000 0.004 0.000 1.095 12 F HN 0.104 nan 8.300 nan 0.000 0.565 13 D N 2.576 123.090 120.400 0.190 0.000 2.424 13 D HA 0.093 4.733 4.640 0.000 0.000 0.244 13 D C -1.967 174.390 176.300 0.095 0.000 1.134 13 D CA -1.100 52.966 54.000 0.109 0.000 0.881 13 D CB 0.294 41.142 40.800 0.080 0.000 1.191 13 D HN 0.078 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.009 177.317 177.300 0.044 0.000 1.227 14 P CA -0.536 62.590 63.100 0.043 0.000 0.781 14 P CB 0.809 32.522 31.700 0.021 0.000 0.906 15 V N 0.636 120.572 119.914 0.037 0.000 3.385 15 V HA 0.643 4.763 4.120 0.000 0.000 0.301 15 V C 0.451 176.556 176.094 0.018 0.000 1.082 15 V CA -0.708 61.606 62.300 0.023 0.000 1.085 15 V CB -0.182 31.647 31.823 0.010 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.718 124.531 122.820 -0.012 0.000 2.346 16 A HA 0.304 4.624 4.320 0.000 0.000 0.252 16 A C 1.119 178.730 177.584 0.044 0.000 1.089 16 A CA 0.036 52.068 52.037 -0.007 0.000 0.797 16 A CB -0.322 18.591 19.000 -0.146 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.921 117.867 118.700 0.146 0.000 2.461 17 N HA 0.079 4.819 4.740 0.000 0.000 0.188 17 N C -0.338 175.366 175.510 0.322 0.000 1.134 17 N CA 0.335 53.513 53.050 0.215 0.000 0.878 17 N CB -0.042 38.592 38.487 0.245 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.307 119.026 120.300 0.055 0.000 2.534 18 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 18 Y C -1.098 174.815 175.900 0.022 0.000 1.031 18 Y CA -1.626 56.497 58.100 0.039 0.000 1.022 18 Y CB 1.249 39.651 38.460 -0.098 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.768 123.264 120.500 -0.006 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.166 176.463 176.300 -0.005 0.000 0.969 19 R CA 0.230 56.275 56.100 -0.092 0.000 0.832 19 R CB 1.432 31.725 30.300 -0.013 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.405 127.170 122.820 -0.092 0.000 1.873 20 A HA 0.050 4.370 4.320 0.000 0.000 0.215 20 A C 0.988 178.594 177.584 0.037 0.000 1.186 20 A CA 1.266 53.328 52.037 0.042 0.000 0.616 20 A CB -0.338 18.673 19.000 0.017 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.203 123.024 122.820 0.003 0.000 2.386 21 A HA 0.531 4.851 4.320 0.000 0.000 0.248 21 A C 0.296 177.896 177.584 0.026 0.000 1.082 21 A CA -0.370 51.672 52.037 0.009 0.000 0.789 21 A CB 0.208 19.202 19.000 -0.010 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.742 121.261 120.500 0.032 0.000 2.589 22 R HA 0.581 4.921 4.340 0.000 0.000 0.293 22 R C -1.152 175.174 176.300 0.043 0.000 0.963 22 R CA -0.444 55.682 56.100 0.044 0.000 0.905 22 R CB 1.342 31.674 30.300 0.053 0.000 1.144 22 R HN 0.675 nan 8.270 nan 0.000 0.459 23 I N 3.430 124.030 120.570 0.050 0.000 2.404 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.148 176.306 176.117 0.067 0.000 0.992 23 I CA -0.588 60.743 61.300 0.052 0.000 1.149 23 I CB 1.499 39.528 38.000 0.048 0.000 1.315 23 I HN 0.296 nan 8.210 nan 0.000 0.446 24 I N 5.048 125.663 120.570 0.075 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.826 175.350 176.117 0.098 0.000 0.992 24 I CA -0.473 60.890 61.300 0.105 0.000 1.149 24 I CB 1.694 39.779 38.000 0.142 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.430 122.790 119.300 0.101 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.455 175.508 174.990 0.106 0.000 1.245 25 C CA -0.578 58.494 59.018 0.090 0.000 1.523 25 C CB 1.490 29.273 27.740 0.072 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.583 119.201 114.554 0.107 0.000 2.817 26 T HA 0.408 4.758 4.350 0.000 0.000 0.293 26 T C 0.038 174.805 174.700 0.112 0.000 0.964 26 T CA -0.162 62.013 62.100 0.124 0.000 1.085 26 T CB 0.286 69.228 68.868 0.123 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.422 124.075 120.570 0.139 0.000 2.312 27 I HA 0.548 4.718 4.170 0.000 0.000 0.290 27 I C 0.840 177.066 176.117 0.181 0.000 1.008 27 I CA -0.234 61.147 61.300 0.134 0.000 1.226 27 I CB 0.496 38.569 38.000 0.121 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.972 115.857 108.800 0.142 0.000 3.222 28 G HA2 0.548 4.508 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 0.000 0.000 0.263 28 G C -2.408 172.581 174.900 0.149 0.000 1.312 28 G CA -0.623 44.570 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.216 29 P C 2.054 179.384 177.300 0.050 0.000 1.150 29 P CA 1.548 64.704 63.100 0.093 0.000 0.837 29 P CB 0.154 31.875 31.700 0.034 0.000 0.786 30 S N -1.159 114.557 115.700 0.028 0.000 2.419 30 S HA -0.081 4.389 4.470 0.000 0.000 0.233 30 S C 1.449 176.061 174.600 0.019 0.000 1.016 30 S CA 1.864 60.071 58.200 0.011 0.000 0.974 30 S CB -0.919 62.277 63.200 -0.005 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.632 112.943 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.105 175.821 174.700 0.026 0.000 0.996 31 T CA -0.360 61.760 62.100 0.032 0.000 0.897 31 T CB 0.231 69.123 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.054 119.800 0.020 0.000 2.167 32 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 32 Q C 1.177 177.158 176.000 -0.031 0.000 0.970 32 Q CA 0.800 56.590 55.803 -0.022 0.000 0.855 32 Q CB 0.022 28.717 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.075 114.616 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.240 175.835 174.600 -0.008 0.000 1.341 33 S CA -0.509 57.683 58.200 -0.014 0.000 1.043 33 S CB 1.484 64.680 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.258 122.166 119.914 -0.010 0.000 2.392 34 V HA -0.118 4.002 4.120 0.000 0.000 0.249 34 V C 2.786 178.882 176.094 0.002 0.000 1.059 34 V CA 2.376 64.674 62.300 -0.004 0.000 1.051 34 V CB -1.159 30.660 31.823 -0.006 0.000 0.658 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.317 120.519 120.200 0.002 0.000 2.077 35 E HA -0.150 4.200 4.350 0.000 0.000 0.193 35 E C 2.219 178.825 176.600 0.010 0.000 0.989 35 E CA 1.506 57.910 56.400 0.006 0.000 0.800 35 E CB -0.529 29.174 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.183 123.009 122.820 0.010 0.000 1.902 36 A HA -0.140 4.180 4.320 0.000 0.000 0.217 36 A C 2.262 179.858 177.584 0.019 0.000 1.181 36 A CA 1.245 53.291 52.037 0.015 0.000 0.623 36 A CB -0.682 18.325 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.181 120.052 121.223 0.017 0.000 2.083 37 L HA -0.185 4.155 4.340 0.000 0.000 0.209 37 L C 2.594 179.477 176.870 0.022 0.000 1.083 37 L CA 1.711 56.563 54.840 0.020 0.000 0.752 37 L CB -0.354 41.714 42.059 0.015 0.000 0.899 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.026 120.385 120.400 0.018 0.000 2.097 38 K HA -0.115 4.205 4.320 0.000 0.000 0.206 38 K C 2.054 178.669 176.600 0.024 0.000 1.049 38 K CA 1.276 57.575 56.287 0.020 0.000 0.933 38 K CB -0.423 32.086 32.500 0.015 0.000 0.717 38 K HN 0.349 nan 8.250 nan 0.000 0.442 39 G N 0.502 109.317 108.800 0.025 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.299 176.219 174.900 0.034 0.000 1.158 39 G CA 0.511 45.629 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.713 121.223 0.035 0.000 2.046 40 L HA 0.108 4.448 4.340 0.000 0.000 0.208 40 L C 2.789 179.684 176.870 0.041 0.000 1.077 40 L CA 1.083 55.947 54.840 0.041 0.000 0.747 40 L CB -0.520 41.563 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.248 119.344 120.570 0.038 0.000 2.226 41 I HA -0.333 3.837 4.170 0.000 0.000 0.245 41 I C 2.453 178.594 176.117 0.041 0.000 1.100 41 I CA 1.145 62.469 61.300 0.040 0.000 1.374 41 I CB -0.204 37.817 38.000 0.035 0.000 1.057 41 I HN 0.369 nan 8.210 nan 0.000 0.413 42 Q N -0.238 119.584 119.800 0.036 0.000 2.167 42 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 42 Q C 2.305 178.326 176.000 0.035 0.000 0.970 42 Q CA 1.503 57.327 55.803 0.034 0.000 0.855 42 Q CB -0.087 28.669 28.738 0.029 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.062 114.661 115.700 0.037 0.000 2.453 43 S HA 0.031 4.501 4.470 0.000 0.000 0.231 43 S C 1.167 175.791 174.600 0.040 0.000 1.005 43 S CA 0.909 59.132 58.200 0.038 0.000 0.949 43 S CB 0.396 63.623 63.200 0.044 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.074 109.901 108.800 0.044 0.000 2.174 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.140 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.140 44 G C -0.046 174.885 174.900 0.052 0.000 1.031 44 G CA -0.202 44.927 45.100 0.048 0.000 0.728 44 G HN 0.408 nan 8.290 nan 0.000 0.496 45 M N 1.351 120.983 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.940 177.274 176.300 0.056 0.000 1.342 45 M CA 0.425 55.758 55.300 0.055 0.000 1.117 45 M CB 0.996 33.628 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.317 119.054 115.700 0.061 0.000 2.506 46 S HA 0.231 4.701 4.470 0.000 0.000 0.219 46 S C -0.045 174.590 174.600 0.059 0.000 1.031 46 S CA -0.316 57.920 58.200 0.060 0.000 0.911 46 S CB 0.494 63.732 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.623 121.579 119.914 0.070 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.666 175.472 176.094 0.074 0.000 1.052 47 V CA -1.129 61.215 62.300 0.073 0.000 0.885 47 V CB 1.458 33.351 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.585 127.435 122.820 0.050 0.000 2.276 48 A HA 0.802 5.122 4.320 0.000 0.000 0.316 48 A C -0.140 177.471 177.584 0.045 0.000 1.229 48 A CA -0.619 51.452 52.037 0.057 0.000 0.851 48 A CB 0.711 19.740 19.000 0.048 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.291 123.843 120.500 0.087 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.061 175.314 176.300 0.125 0.000 0.968 49 R CA -0.384 55.768 56.100 0.086 0.000 0.849 49 R CB 0.752 31.178 30.300 0.210 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.547 123.210 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.410 175.988 176.300 0.164 0.000 1.085 50 M CA -0.855 54.543 55.300 0.163 0.000 1.001 50 M CB 1.671 34.356 32.600 0.142 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.151 120.995 118.700 0.239 0.000 2.426 51 N HA 0.259 4.999 4.740 0.000 0.000 0.257 51 N C -0.572 175.088 175.510 0.251 0.000 1.002 51 N CA -0.248 52.965 53.050 0.271 0.000 0.942 51 N CB 0.566 39.251 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.210 121.137 119.950 -0.039 0.000 2.811 52 F HA 0.128 4.655 4.527 0.000 0.000 0.301 52 F C 2.067 177.878 175.800 0.019 0.000 1.151 52 F CA 0.161 58.156 58.000 -0.010 0.000 1.412 52 F CB 0.075 39.037 39.000 -0.063 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.662 114.063 115.700 0.042 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.147 174.479 174.600 -0.445 0.000 0.996 53 S CA 0.683 58.736 58.200 -0.245 0.000 0.942 53 S CB -0.402 62.550 63.200 -0.415 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.144 117.970 119.070 0.073 0.000 2.797 54 H HA 0.608 5.164 4.556 0.000 0.000 0.372 54 H C 0.667 175.946 175.328 -0.082 0.000 1.168 54 H CA -0.084 55.950 56.048 -0.023 0.000 1.163 54 H CB 1.369 31.110 29.762 -0.035 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.622 109.318 108.800 -0.173 0.000 2.642 55 G HA2 0.055 4.015 3.960 0.000 0.000 0.231 55 G HA3 0.055 4.015 3.960 0.000 0.000 0.231 55 G C -0.491 174.259 174.900 -0.251 0.000 1.338 55 G CA -0.216 44.621 45.100 -0.437 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.297 112.247 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 0.000 0.000 0.271 56 S C 0.524 175.082 174.600 -0.071 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.249 64.387 63.200 -0.103 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.172 119.086 119.070 -0.260 0.000 2.387 57 H HA -0.039 4.517 4.556 0.000 0.000 0.299 57 H C 1.984 177.214 175.328 -0.164 0.000 1.090 57 H CA 1.623 57.401 56.048 -0.451 0.000 1.332 57 H CB 0.149 29.554 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.579 120.814 120.200 0.058 0.000 2.051 58 E HA -0.219 4.131 4.350 0.000 0.000 0.192 58 E C 1.938 178.565 176.600 0.044 0.000 0.991 58 E CA 0.935 57.376 56.400 0.069 0.000 0.799 58 E CB -0.079 29.648 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.755 120.968 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 59 Y C 2.287 178.067 175.900 -0.199 0.000 1.145 59 Y CA 2.069 60.038 58.100 -0.218 0.000 1.148 59 Y CB -0.189 38.047 38.460 -0.374 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.699 118.389 119.070 0.030 0.000 2.457 60 H HA -0.138 4.418 4.556 0.000 0.000 0.294 60 H C 2.061 177.445 175.328 0.093 0.000 1.064 60 H CA 1.584 57.639 56.048 0.012 0.000 1.330 60 H CB -0.279 29.420 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.541 61 Q N 0.717 120.666 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.069 0.000 0.978 61 Q CA 1.967 57.912 55.803 0.236 0.000 0.844 61 Q CB -0.224 28.676 28.738 0.270 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.419 114.113 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.716 176.354 174.700 -0.104 0.000 1.039 62 T CA 1.698 63.736 62.100 -0.104 0.000 1.142 62 T CB -0.576 68.161 68.868 -0.219 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.941 116.422 114.554 -0.122 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.968 176.674 174.700 0.010 0.000 1.039 63 T CA 0.854 62.921 62.100 -0.055 0.000 1.142 63 T CB -0.392 68.484 68.868 0.013 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.515 122.113 120.570 0.047 0.000 2.179 64 I HA -0.200 3.970 4.170 0.000 0.000 0.242 64 I C 2.340 178.461 176.117 0.006 0.000 1.088 64 I CA 0.987 62.310 61.300 0.037 0.000 1.357 64 I CB -0.324 37.706 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.035 119.736 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.254 54.298 53.050 -0.009 0.000 0.852 65 N CB -0.690 37.791 38.487 -0.009 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.421 119.110 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 0.000 0.000 0.186 66 N C 1.786 177.291 175.510 -0.009 0.000 1.019 66 N CA 0.434 53.473 53.050 -0.019 0.000 0.856 66 N CB -0.501 37.967 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.991 120.902 119.914 -0.004 0.000 2.307 67 V HA -0.171 3.949 4.120 0.000 0.000 0.245 67 V C 2.273 178.365 176.094 -0.004 0.000 1.045 67 V CA 1.502 63.803 62.300 0.002 0.000 1.024 67 V CB -0.352 31.476 31.823 0.009 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.442 120.052 120.500 -0.010 0.000 2.081 68 R HA -0.197 4.143 4.340 0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.014 0.000 1.131 68 R CA 1.741 57.831 56.100 -0.017 0.000 0.960 68 R CB -0.349 29.937 30.300 -0.024 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.073 119.866 119.800 -0.012 0.000 2.084 69 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 69 Q CA 1.642 57.439 55.803 -0.009 0.000 0.844 69 Q CB -0.046 28.686 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.690 123.508 122.820 -0.002 0.000 1.902 70 A HA -0.095 4.225 4.320 0.000 0.000 0.217 70 A C 2.255 179.842 177.584 0.006 0.000 1.181 70 A CA 1.622 53.660 52.037 0.003 0.000 0.623 70 A CB -0.876 18.128 19.000 0.006 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.133 122.690 122.820 0.004 0.000 1.902 71 A HA 0.175 4.495 4.320 0.000 0.000 0.217 71 A C 2.496 180.082 177.584 0.003 0.000 1.181 71 A CA 2.035 54.075 52.037 0.005 0.000 0.623 71 A CB -0.986 18.014 19.000 -0.000 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.331 122.486 122.820 -0.004 0.000 1.902 72 A HA -0.173 4.147 4.320 0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.701 53.735 52.037 -0.005 0.000 0.623 72 A CB -0.522 18.471 19.000 -0.011 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.744 119.458 120.200 0.003 0.000 2.204 73 E HA -0.045 4.305 4.350 0.000 0.000 0.195 73 E C 1.248 177.854 176.600 0.011 0.000 0.990 73 E CA 0.718 57.122 56.400 0.006 0.000 0.821 73 E CB -0.089 29.614 29.700 0.005 0.000 0.750 73 E HN 0.599 nan 8.360 nan 0.000 0.477 74 L N -0.834 120.397 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 0.000 0.000 0.235 74 L C 0.870 177.757 176.870 0.027 0.000 1.127 74 L CA -0.006 54.846 54.840 0.021 0.000 0.914 74 L CB 0.572 42.645 42.059 0.023 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.692 110.507 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.045 174.879 174.900 0.041 0.000 1.040 75 G CA 0.508 45.627 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.842 116.090 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 0.000 0.000 0.310 76 V C -0.334 175.770 176.094 0.017 0.000 1.158 76 V CA -1.959 60.363 62.300 0.037 0.000 1.029 76 V CB 2.249 34.099 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.144 120.854 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.380 174.134 175.510 0.007 0.000 0.985 77 N CA -0.327 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.995 40.471 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.580 122.150 120.570 0.000 0.000 2.406 78 I HA 0.318 4.488 4.170 0.000 0.000 0.290 78 I C 0.573 176.689 176.117 -0.000 0.000 0.999 78 I CA -1.069 60.237 61.300 0.010 0.000 1.124 78 I CB 1.087 39.096 38.000 0.014 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.587 130.410 122.820 0.006 0.000 2.445 79 A HA 0.551 4.871 4.320 0.000 0.000 0.242 79 A C -0.086 177.486 177.584 -0.020 0.000 1.075 79 A CA 0.008 52.041 52.037 -0.007 0.000 0.777 79 A CB 0.205 19.210 19.000 0.007 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.432 121.974 120.570 -0.047 0.000 2.406 80 I HA 0.515 4.685 4.170 0.000 0.000 0.290 80 I C 0.400 176.434 176.117 -0.137 0.000 0.999 80 I CA -0.131 61.131 61.300 -0.063 0.000 1.124 80 I CB 1.843 39.815 38.000 -0.047 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.362 130.058 122.820 -0.207 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.078 176.281 177.584 -0.375 0.000 1.125 81 A CA -0.524 51.240 52.037 -0.454 0.000 0.785 81 A CB 1.316 19.768 19.000 -0.913 0.000 1.221 81 A HN 0.753 nan 8.150 nan 0.000 0.463 82 L N 2.477 123.472 121.223 -0.380 0.000 2.280 82 L HA 0.405 4.745 4.340 0.000 0.000 0.287 82 L C -0.927 175.782 176.870 -0.268 0.000 1.023 82 L CA -0.523 54.132 54.840 -0.308 0.000 0.819 82 L CB 0.962 42.789 42.059 -0.387 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.288 124.626 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.089 0.000 1.126 83 D CA -0.153 53.895 54.000 0.080 0.000 0.890 83 D CB 1.090 42.020 40.800 0.215 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.595 115.168 114.554 0.032 0.000 2.900 84 T HA 0.045 4.395 4.350 0.000 0.000 0.307 84 T C 1.322 176.081 174.700 0.098 0.000 1.065 84 T CA -0.377 61.747 62.100 0.040 0.000 1.105 84 T CB 1.952 70.823 68.868 0.005 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.932 122.399 120.400 0.111 0.000 2.025 85 K HA 0.158 4.478 4.320 0.000 0.000 0.207 85 K C 1.181 177.795 176.600 0.022 0.000 1.049 85 K CA 1.097 57.413 56.287 0.049 0.000 0.933 85 K CB -1.006 31.520 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.860 109.684 108.800 0.041 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.044 0.000 0.864 86 G HN 0.218 nan 8.290 nan 0.000 0.544 87 P HA 0.317 nan 4.420 nan 0.000 0.271 87 P C -0.287 176.946 177.300 -0.111 0.000 1.216 87 P CA 0.519 63.619 63.100 0.001 0.000 0.771 87 P CB 0.856 32.601 31.700 0.075 0.000 0.864 88 E N 1.929 122.069 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.442 176.092 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.616 123.108 120.570 -0.130 0.000 2.336 89 I HA 0.384 4.554 4.170 0.000 0.000 0.292 89 I C 0.076 176.183 176.117 -0.017 0.000 0.991 89 I CA -0.463 60.794 61.300 -0.071 0.000 1.227 89 I CB 0.789 38.734 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.141 123.648 120.500 0.012 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.312 176.025 176.300 0.061 0.000 0.981 90 R CA -0.751 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.872 30.300 0.047 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.124 113.502 114.554 0.120 0.000 2.766 91 T HA 0.291 4.641 4.350 0.000 0.000 0.295 91 T C 0.920 175.691 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.168 0.000 1.018 91 T CB 1.033 70.060 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.014 108.879 108.800 0.155 0.000 2.504 92 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 92 G C -0.382 174.365 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.876 nan 8.290 nan 0.000 0.550 93 Q N -0.805 118.848 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.344 174.348 176.000 -0.514 0.000 0.932 93 Q CA 0.018 55.650 55.803 -0.285 0.000 0.891 93 Q CB 1.592 30.271 28.738 -0.098 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.305 119.665 119.950 0.033 0.000 2.492 94 F HA 0.302 4.829 4.527 0.000 0.000 0.327 94 F C 0.213 176.027 175.800 0.024 0.000 1.079 94 F CA -1.197 56.819 58.000 0.026 0.000 0.967 94 F CB 0.958 39.934 39.000 -0.039 0.000 1.169 94 F HN 0.173 nan 8.300 nan 0.000 0.472 95 V N 2.052 122.096 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.970 177.128 176.094 0.107 0.000 1.046 95 V CA 1.052 63.428 62.300 0.126 0.000 1.126 95 V CB 0.368 32.256 31.823 0.109 0.000 0.934 95 V HN 1.073 nan 8.190 nan 0.000 0.487 96 G N 3.578 112.419 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.693 45.821 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.115 107.731 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.112 0.000 0.997 97 G CA 1.351 46.500 45.100 0.081 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.718 119.732 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 0.000 0.000 0.257 98 D C -0.563 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 54.000 -0.029 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.003 123.570 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.557 175.771 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.491 0.000 0.761 99 A CB 1.321 19.780 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.623 124.388 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.354 4.120 0.000 0.000 0.258 100 V C -0.041 175.969 176.094 -0.141 0.000 1.074 100 V CA -0.136 62.055 62.300 -0.181 0.000 0.909 100 V CB 0.479 32.235 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.725 124.234 119.600 -0.152 0.000 2.108 101 M HA 0.393 4.873 4.480 0.000 0.000 0.347 101 M C 0.276 176.557 176.300 -0.032 0.000 1.326 101 M CA 0.222 55.473 55.300 -0.081 0.000 1.126 101 M CB 0.377 32.931 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.229 122.420 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.188 176.416 176.600 0.007 0.000 1.008 102 E CA -0.895 55.503 56.400 -0.004 0.000 0.856 102 E CB 2.020 31.717 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.535 121.040 120.500 0.008 0.000 2.537 103 R HA 0.123 4.463 4.340 0.000 0.000 0.280 103 R C 0.763 177.069 176.300 0.010 0.000 1.058 103 R CA 1.331 57.438 56.100 0.011 0.000 1.057 103 R CB 0.046 30.351 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.178 110.985 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 0.000 0.000 0.240 104 G C 0.180 175.083 174.900 0.004 0.000 1.010 104 G CA 0.119 45.224 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.386 123.210 122.820 0.006 0.000 2.466 105 A HA 0.583 4.903 4.320 0.000 0.000 0.238 105 A C 0.697 178.272 177.584 -0.015 0.000 1.074 105 A CA 1.502 53.542 52.037 0.004 0.000 0.774 105 A CB 0.223 19.230 19.000 0.012 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.197 115.735 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.857 4.350 0.000 0.000 0.286 106 T C 0.068 174.700 174.700 -0.113 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.170 68.973 68.868 -0.108 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.544 121.714 119.300 -0.218 0.000 3.154 107 C HA 0.859 5.319 4.460 0.000 0.000 0.312 107 C C -1.748 172.968 174.990 -0.456 0.000 1.349 107 C CA -1.226 57.704 59.018 -0.146 0.000 1.518 107 C CB 0.322 28.123 27.740 0.102 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.874 121.147 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 108 Y C 0.297 176.006 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.065 40.443 38.460 -0.136 0.000 1.182 108 Y HN 0.826 nan 8.280 nan 0.000 0.450 109 V N 0.498 120.248 119.914 -0.272 0.000 2.417 109 V HA 0.837 4.957 4.120 0.000 0.000 0.291 109 V C -0.485 175.452 176.094 -0.262 0.000 1.024 109 V CA -0.274 61.733 62.300 -0.488 0.000 0.861 109 V CB 1.432 32.941 31.823 -0.524 0.000 0.985 109 V HN 0.772 nan 8.190 nan 0.000 0.436 110 T N 2.570 116.980 114.554 -0.242 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 0.000 0.292 110 T C 0.789 175.470 174.700 -0.030 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.869 70.637 68.868 -0.168 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.022 114.579 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.366 175.244 174.700 0.295 0.000 1.047 111 T CA -0.370 61.769 62.100 0.066 0.000 0.944 111 T CB -0.150 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.708 124.264 120.400 0.259 0.000 2.412 112 D HA 0.094 4.734 4.640 0.000 0.000 0.257 112 D C -1.028 175.448 176.300 0.294 0.000 1.217 112 D CA -2.166 51.990 54.000 0.261 0.000 0.897 112 D CB 1.520 42.469 40.800 0.248 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.578 63.592 63.100 -0.143 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.035 0.000 0.788 114 A N -0.349 122.434 122.820 -0.063 0.000 2.054 114 A HA -0.186 4.134 4.320 0.000 0.000 0.223 114 A C 1.639 179.006 177.584 -0.360 0.000 1.169 114 A CA 1.466 53.395 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.147 118.709 119.950 -0.156 0.000 2.693 115 F HA 0.343 4.870 4.527 0.000 0.000 0.303 115 F C 2.195 177.884 175.800 -0.186 0.000 1.097 115 F CA 0.233 58.173 58.000 -0.099 0.000 1.330 115 F CB 0.070 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.267 122.879 122.820 -0.346 0.000 2.015 116 A HA -0.175 4.145 4.320 0.000 0.000 0.219 116 A C 1.476 178.969 177.584 -0.153 0.000 1.163 116 A CA 1.935 53.724 52.037 -0.413 0.000 0.646 116 A CB -0.498 18.134 19.000 -0.613 0.000 0.806 116 A HN 0.392 nan 8.150 nan 0.000 0.448 117 D N -1.462 118.857 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 0.000 0.000 0.231 117 D C 0.380 176.647 176.300 -0.054 0.000 1.229 117 D CA 0.045 53.992 54.000 -0.088 0.000 0.828 117 D CB -0.247 40.500 40.800 -0.088 0.000 1.035 117 D HN 0.542 nan 8.370 nan 0.000 0.495 118 K N -0.387 120.001 120.400 -0.020 0.000 3.147 118 K HA 0.382 4.702 4.320 0.000 0.000 0.190 118 K C 0.434 177.159 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.401 32.870 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.113 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 119 G C -0.148 175.024 174.900 0.453 0.000 1.212 119 G CA 0.353 45.678 45.100 0.374 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.225 111.652 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.084 175.986 174.700 0.337 0.000 1.299 120 T CA -0.158 62.166 62.100 0.375 0.000 1.005 120 T CB 1.578 70.595 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.227 120.708 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.927 177.661 176.600 0.224 0.000 1.047 121 K CA 1.946 58.285 56.287 0.087 0.000 0.935 121 K CB -0.384 32.114 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.930 121.473 120.400 0.238 0.000 2.103 122 D HA -0.058 4.582 4.640 0.000 0.000 0.199 122 D C 0.280 176.774 176.300 0.323 0.000 0.978 122 D CA 1.184 55.335 54.000 0.252 0.000 0.829 122 D CB 0.204 41.126 40.800 0.203 0.000 0.981 122 D HN 0.282 nan 8.370 nan 0.000 0.464 123 K N -0.309 120.297 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.749 175.072 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.180 33.691 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.925 120.977 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 0.000 0.000 0.318 124 F C -1.777 174.136 175.800 0.187 0.000 1.141 124 F CA -1.317 56.810 58.000 0.211 0.000 0.950 124 F CB 0.605 39.803 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.143 122.560 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.046 174.933 175.900 0.131 0.000 1.092 125 Y CA -1.364 56.788 58.100 0.088 0.000 1.150 125 Y CB 1.053 39.588 38.460 0.125 0.000 1.200 125 Y HN 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.732 126.052 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 0.000 0.000 0.292 126 I C -0.224 175.407 176.117 -0.810 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.380 0.000 1.119 126 I CB 1.773 39.689 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.834 124.890 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.074 176.187 176.300 -0.066 0.000 1.094 127 D CA 0.089 53.809 54.000 -0.468 0.000 0.856 127 D CB -0.078 40.704 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.066 122.257 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 128 Y C 1.021 176.886 175.900 -0.057 0.000 0.982 128 Y CA -1.117 56.941 58.100 -0.070 0.000 1.234 128 Y CB 0.977 39.412 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.057 122.810 119.800 -0.080 0.000 2.291 129 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 129 Q C 0.585 176.396 176.000 -0.315 0.000 0.976 129 Q CA 1.003 56.721 55.803 -0.143 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.549 118.849 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.403 176.463 175.510 -0.751 0.000 1.156 130 N CA -0.050 52.593 53.050 -0.677 0.000 0.839 130 N CB 0.069 38.203 38.487 -0.588 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.697 121.502 121.223 -0.697 0.000 1.997 131 L HA -0.209 4.131 4.340 0.000 0.000 0.216 131 L C 1.960 178.754 176.870 -0.126 0.000 1.074 131 L CA 1.774 56.432 54.840 -0.304 0.000 0.763 131 L CB -0.872 41.109 42.059 -0.129 0.000 0.890 131 L HN 0.045 nan 8.230 nan 0.000 0.434 132 S N -0.758 114.887 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.808 176.427 174.600 0.032 0.000 1.027 132 S CA 1.435 59.662 58.200 0.044 0.000 0.991 132 S CB -0.260 62.960 63.200 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.541 120.899 120.400 -0.071 0.000 2.211 133 K HA 0.051 4.371 4.320 0.000 0.000 0.203 133 K C 1.717 178.305 176.600 -0.019 0.000 1.050 133 K CA 0.824 57.072 56.287 -0.065 0.000 0.945 133 K CB -0.095 32.353 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.961 120.867 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.784 176.903 176.094 0.041 0.000 1.090 134 V CA 0.510 62.832 62.300 0.036 0.000 1.101 134 V CB 0.604 32.492 31.823 0.108 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.662 120.602 119.914 0.044 0.000 2.713 135 V HA 0.475 4.595 4.120 0.000 0.000 0.307 135 V C 0.026 176.140 176.094 0.035 0.000 1.052 135 V CA -0.651 61.660 62.300 0.018 0.000 0.967 135 V CB 1.726 33.542 31.823 -0.011 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.637 123.124 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.824 173.406 176.300 -0.117 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.368 31.667 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.078 nan 4.420 nan 0.000 0.260 137 P C 0.538 177.744 177.300 -0.155 0.000 1.172 137 P CA 1.403 64.412 63.100 -0.151 0.000 0.760 137 P CB 0.443 32.082 31.700 -0.101 0.000 0.773 138 G N 2.564 111.234 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 138 G C 0.473 175.088 174.900 -0.474 0.000 1.044 138 G CA -0.463 44.466 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.605 119.106 118.700 -0.333 0.000 2.374 139 N HA 0.388 5.128 4.740 0.000 0.000 0.241 139 N C -0.460 174.802 175.510 -0.414 0.000 1.262 139 N CA 0.502 53.365 53.050 -0.311 0.000 0.880 139 N CB 0.051 38.446 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.345 120.606 120.300 -0.066 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.377 176.223 175.900 -0.090 0.000 1.094 140 Y CA -0.540 57.536 58.100 -0.039 0.000 1.126 140 Y CB 1.172 39.630 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.887 124.569 120.570 0.186 0.000 2.439 141 I HA 0.218 4.388 4.170 0.000 0.000 0.283 141 I C -1.334 174.969 176.117 0.309 0.000 1.023 141 I CA -0.858 60.525 61.300 0.138 0.000 1.100 141 I CB 0.750 38.813 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.671 127.037 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 142 Y C 0.255 176.214 175.900 0.097 0.000 1.071 142 Y CA -1.266 56.887 58.100 0.089 0.000 1.169 142 Y CB 1.022 39.516 38.460 0.058 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.553 123.275 120.570 0.254 0.000 2.582 143 I HA 0.201 4.371 4.170 0.000 0.000 0.292 143 I C -0.546 175.660 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 61.300 0.199 0.000 1.053 143 I CB 1.999 40.132 38.000 0.222 0.000 1.241 143 I HN 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.783 125.262 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.071 176.274 176.300 0.075 0.000 1.103 144 D CA 1.077 55.145 54.000 0.115 0.000 0.710 144 D CB -0.643 40.258 40.800 0.167 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.900 118.539 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.107 177.409 176.300 0.003 0.000 1.079 145 D CA 1.847 55.870 54.000 0.037 0.000 0.986 145 D CB -1.481 39.330 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.212 109.021 108.800 0.014 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.853 174.900 -0.326 0.000 0.981 146 G CA 0.499 45.489 45.100 -0.183 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.756 119.705 120.570 -0.181 0.000 2.286 147 I HA 0.088 4.258 4.170 0.000 0.000 0.245 147 I C 1.380 177.359 176.117 -0.231 0.000 1.104 147 I CA 0.720 61.859 61.300 -0.268 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.885 123.076 121.223 -0.054 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.116 54.979 54.840 0.040 0.000 0.807 148 L CB 0.713 42.863 42.059 0.151 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.751 127.339 120.570 0.029 0.000 2.359 149 I HA 0.301 4.471 4.170 0.000 0.000 0.284 149 I C -0.605 175.625 176.117 0.190 0.000 1.018 149 I CA -0.424 60.951 61.300 0.125 0.000 1.173 149 I CB 1.026 39.033 38.000 0.011 0.000 1.326 149 I HN 0.490 nan 8.210 nan 0.000 0.462 150 L N 6.041 127.408 121.223 0.240 0.000 2.357 150 L HA 0.481 4.821 4.340 0.000 0.000 0.273 150 L C -0.063 176.936 176.870 0.215 0.000 1.080 150 L CA -0.520 54.430 54.840 0.182 0.000 0.803 150 L CB 1.273 43.423 42.059 0.152 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.451 121.325 119.800 0.123 0.000 2.316 151 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 151 Q C -1.249 174.689 176.000 -0.103 0.000 0.987 151 Q CA -0.754 55.045 55.803 -0.006 0.000 0.852 151 Q CB 2.310 31.021 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.007 124.819 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.654 176.632 176.094 -0.194 0.000 1.031 152 V CA 0.179 62.368 62.300 -0.186 0.000 1.038 152 V CB 1.127 32.829 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.000 122.693 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.586 176.000 -0.149 0.000 0.935 153 Q CA 0.818 56.535 55.803 -0.145 0.000 0.891 153 Q CB 0.684 29.352 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.953 114.638 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 0.000 0.000 0.268 154 S C -1.286 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.700 63.870 63.200 -0.051 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.060 120.121 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.110 176.444 175.328 0.011 0.000 1.157 155 H CA -0.165 55.876 56.048 -0.011 0.000 1.402 155 H CB 1.143 30.891 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.672 122.941 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 0.000 0.000 0.197 156 E C 0.173 176.809 176.600 0.060 0.000 1.004 156 E CA 2.112 58.573 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.244 176.562 176.300 0.029 0.000 1.293 157 D CA -0.567 53.452 54.000 0.031 0.000 0.964 157 D CB -0.302 40.498 40.800 -0.002 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.076 4.274 4.350 0.000 0.000 0.198 158 E C 0.674 177.262 176.600 -0.020 0.000 1.024 158 E CA 0.856 57.235 56.400 -0.034 0.000 0.861 158 E CB 0.112 29.785 29.700 -0.044 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.884 118.916 119.800 -0.001 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.545 175.450 176.000 -0.008 0.000 0.798 159 Q CA 0.131 55.932 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.604 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.832 115.392 114.554 0.010 0.000 2.916 160 T HA 0.538 4.888 4.350 0.000 0.000 0.298 160 T C -0.942 173.780 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.507 70.358 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.334 123.550 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.479 177.302 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.918 54.840 -0.071 0.000 0.815 161 L CB 1.689 43.664 42.059 -0.140 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.602 122.744 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 0.000 0.000 0.281 162 E C -1.381 175.039 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.055 30.666 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.278 122.364 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 0.000 0.000 0.320 163 C C -0.007 174.881 174.990 -0.169 0.000 1.200 163 C CA -0.650 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.697 29.357 27.740 -0.133 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.806 116.305 114.554 -0.092 0.000 2.845 164 T HA 0.359 4.709 4.350 0.000 0.000 0.288 164 T C -0.099 174.604 174.700 0.006 0.000 0.980 164 T CA -0.205 61.868 62.100 -0.044 0.000 1.071 164 T CB 0.866 69.721 68.868 -0.021 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.342 124.265 119.914 0.015 0.000 2.389 165 V HA 0.147 4.267 4.120 0.000 0.000 0.264 165 V C 1.783 177.904 176.094 0.046 0.000 1.049 165 V CA -0.037 62.289 62.300 0.044 0.000 0.932 165 V CB 0.576 32.421 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.933 115.527 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 0.000 0.000 0.257 166 T C 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.359 62.496 62.100 0.061 0.000 1.104 166 T CB -0.082 68.846 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.103 118.609 118.700 0.020 0.000 2.484 167 N HA 0.238 4.978 4.740 0.000 0.000 0.269 167 N C -1.784 173.736 175.510 0.018 0.000 1.237 167 N CA -0.615 52.435 53.050 0.000 0.000 0.838 167 N CB 1.618 40.083 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.285 115.995 115.700 0.017 0.000 2.565 168 S HA 0.363 4.833 4.470 0.000 0.000 0.276 168 S C -0.878 173.786 174.600 0.106 0.000 1.326 168 S CA 0.147 58.370 58.200 0.037 0.000 1.045 168 S CB -0.287 62.925 63.200 0.019 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.267 119.303 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.171 175.328 -0.097 0.000 1.103 169 H CA -0.368 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.402 30.125 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.978 120.255 114.554 -0.461 0.000 2.832 170 T HA 0.497 4.847 4.350 0.000 0.000 0.296 170 T C 0.389 174.699 174.700 -0.651 0.000 0.968 170 T CA -0.348 61.485 62.100 -0.445 0.000 1.107 170 T CB -0.225 68.465 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.517 120.788 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.318 176.231 176.117 -0.341 0.000 1.014 171 I CA -0.901 60.154 61.300 -0.408 0.000 1.093 171 I CB 2.035 39.837 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.686 118.311 115.700 -0.125 0.000 2.666 172 S HA 0.382 4.852 4.470 0.000 0.000 0.279 172 S C -0.283 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.428 58.200 0.021 0.000 1.020 172 S CB 0.579 63.785 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.239 0.000 2.488 173 D HA 0.162 4.802 4.640 0.000 0.000 0.238 173 D C 0.208 176.581 176.300 0.122 0.000 1.138 173 D CA 0.798 54.908 54.000 0.184 0.000 0.873 173 D CB -0.144 40.707 40.800 0.085 0.000 1.183 173 D HN 0.557 nan 8.370 nan 0.000 0.458 174 R N 0.247 120.795 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 0.000 0.000 0.263 174 R C -0.209 176.146 176.300 0.091 0.000 1.053 174 R CA 0.274 56.416 56.100 0.069 0.000 0.705 174 R CB -1.245 29.084 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.245 120.822 120.500 0.129 0.000 2.615 175 R HA 0.315 4.655 4.340 0.000 0.000 0.270 175 R C 1.018 177.378 176.300 0.101 0.000 1.081 175 R CA 0.853 57.021 56.100 0.113 0.000 1.154 175 R CB 0.629 31.003 30.300 0.124 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.427 109.273 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.859 174.089 174.900 0.081 0.000 1.227 176 G CA -0.325 44.807 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.325 120.277 119.914 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.483 175.646 176.094 0.059 0.000 1.073 177 V CA -1.303 61.056 62.300 0.099 0.000 0.956 177 V CB 2.017 33.914 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.731 121.489 118.700 0.097 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.875 173.622 175.510 -0.022 0.000 1.275 178 N CA -0.567 52.507 53.050 0.040 0.000 0.790 178 N CB 2.113 40.645 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.078 123.271 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.826 174.979 176.870 -0.107 0.000 1.324 179 L CA -1.531 53.266 54.840 -0.071 0.000 0.916 179 L CB 1.012 43.085 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.017 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.310 177.300 -0.132 0.000 1.151 180 P CA 0.791 63.792 63.100 -0.164 0.000 0.787 180 P CB 0.509 32.056 31.700 -0.254 0.000 0.788 181 G N -1.584 107.142 108.800 -0.124 0.000 3.707 181 G HA2 0.256 4.216 3.960 0.000 0.000 0.286 181 G HA3 0.256 4.216 3.960 0.000 0.000 0.286 181 G C -0.452 174.368 174.900 -0.132 0.000 1.112 181 G CA -0.015 44.996 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.633 119.874 119.300 -0.098 0.000 2.547 182 C HA 0.410 4.870 4.460 0.000 0.000 0.313 182 C C -0.939 174.045 174.990 -0.009 0.000 1.191 182 C CA -1.258 57.740 59.018 -0.034 0.000 1.474 182 C CB 1.880 29.628 27.740 0.014 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.754 123.159 120.400 0.009 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.025 176.363 176.300 0.063 0.000 1.190 183 D CA 0.245 54.258 54.000 0.022 0.000 0.905 183 D CB 1.015 41.825 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.972 122.915 119.914 0.049 0.000 2.555 184 V HA 0.030 4.150 4.120 0.000 0.000 0.286 184 V C 0.850 176.974 176.094 0.049 0.000 1.044 184 V CA -0.138 62.203 62.300 0.068 0.000 1.026 184 V CB 1.283 33.133 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.442 123.939 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.156 176.544 176.300 0.148 0.000 1.319 185 D CA -0.424 53.654 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.141 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.467 121.744 121.223 0.090 0.000 2.529 186 L HA 0.166 4.506 4.340 0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.223 53.671 54.840 0.089 0.000 0.857 186 L CB -0.260 41.822 42.059 0.038 0.000 1.113 186 L HN -0.022 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.270 187 P C 0.024 177.360 177.300 0.061 0.000 1.223 187 P CA -0.177 62.960 63.100 0.061 0.000 0.785 187 P CB 0.613 32.350 31.700 0.062 0.000 0.923 188 A N 1.395 124.241 122.820 0.044 0.000 1.930 188 A HA 0.018 4.338 4.320 0.000 0.000 0.217 188 A C 0.809 178.429 177.584 0.061 0.000 1.175 188 A CA 1.428 53.491 52.037 0.044 0.000 0.627 188 A CB -0.493 18.521 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.111 121.057 119.914 0.053 0.000 2.483 189 V HA 0.372 4.492 4.120 0.000 0.000 0.297 189 V C 0.388 176.514 176.094 0.053 0.000 1.027 189 V CA -0.306 62.025 62.300 0.051 0.000 0.855 189 V CB 1.456 33.303 31.823 0.039 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.632 120.366 115.700 0.056 0.000 2.617 190 S HA 0.476 4.947 4.470 0.000 0.000 0.259 190 S C 1.481 176.112 174.600 0.051 0.000 1.301 190 S CA 0.248 58.480 58.200 0.053 0.000 0.984 190 S CB 1.405 64.634 63.200 0.049 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.836 123.686 122.820 0.049 0.000 1.930 191 A HA -0.057 4.263 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.614 53.679 52.037 0.047 0.000 0.627 191 A CB -0.899 18.126 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.391 120.041 120.400 0.054 0.000 2.057 192 K HA -0.203 4.117 4.320 0.000 0.000 0.207 192 K C 1.240 177.903 176.600 0.105 0.000 1.049 192 K CA 1.664 57.992 56.287 0.069 0.000 0.931 192 K CB -0.259 32.277 32.500 0.060 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.536 120.986 120.400 0.083 0.000 2.123 193 D HA -0.169 4.471 4.640 0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.062 0.000 0.992 193 D CA 1.072 55.112 54.000 0.067 0.000 0.833 193 D CB -0.134 40.694 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.157 120.695 120.500 0.063 0.000 2.091 194 R HA -0.093 4.247 4.340 0.000 0.000 0.238 194 R C 2.192 178.545 176.300 0.088 0.000 1.136 194 R CA 0.761 56.897 56.100 0.060 0.000 0.959 194 R CB -0.149 30.184 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.787 120.774 119.914 0.121 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.186 177.446 176.094 0.276 0.000 1.082 195 V CA 1.536 63.951 62.300 0.191 0.000 1.105 195 V CB -0.230 31.691 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.100 120.621 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.146 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.950 55.023 54.000 0.122 0.000 0.837 196 D CB -0.100 40.734 40.800 0.057 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.398 121.609 121.223 -0.019 0.000 2.046 197 L HA -0.200 4.140 4.340 0.000 0.000 0.208 197 L C 2.456 179.321 176.870 -0.007 0.000 1.077 197 L CA 0.942 55.757 54.840 -0.042 0.000 0.747 197 L CB -0.267 41.779 42.059 -0.022 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.033 119.862 119.800 0.048 0.000 2.124 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.060 0.000 0.977 198 Q CA 1.822 57.659 55.803 0.056 0.000 0.850 198 Q CB -0.461 28.329 28.738 0.087 0.000 0.901 198 Q HN 0.448 nan 8.270 nan 0.000 0.429 199 F N -0.370 119.542 119.950 -0.063 0.000 2.134 199 F HA -0.007 4.520 4.527 0.000 0.000 0.299 199 F C 1.823 177.543 175.800 -0.134 0.000 1.097 199 F CA 1.862 59.791 58.000 -0.118 0.000 1.264 199 F CB -0.591 38.207 39.000 -0.336 0.000 1.001 199 F HN 0.159 nan 8.300 nan 0.000 0.479 200 G N -0.012 108.742 108.800 -0.077 0.000 2.418 200 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 200 G C 1.701 176.490 174.900 -0.185 0.000 1.158 200 G CA 1.161 46.157 45.100 -0.172 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.704 120.539 119.914 -0.131 0.000 2.343 201 V HA -0.179 3.941 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.134 0.000 1.051 201 V CA 2.247 64.483 62.300 -0.107 0.000 1.036 201 V CB -0.568 31.217 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.273 119.826 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.040 178.496 176.600 -0.241 0.000 0.989 202 E CA 1.059 57.350 56.400 -0.182 0.000 0.800 202 E CB -0.085 29.505 29.700 -0.183 0.000 0.746 202 E HN 0.489 nan 8.360 nan 0.000 0.452 203 Q N -0.653 118.922 119.800 -0.375 0.000 2.320 203 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 203 Q C 0.601 176.475 176.000 -0.209 0.000 0.910 203 Q CA 0.577 56.177 55.803 -0.338 0.000 0.946 203 Q CB 0.870 29.294 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.459 110.155 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.385 175.219 174.900 -0.110 0.000 1.055 204 G CA 0.399 45.426 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.700 117.139 119.914 -0.125 0.000 2.843 205 V HA 0.334 4.454 4.120 0.000 0.000 0.305 205 V C 1.351 177.387 176.094 -0.096 0.000 1.065 205 V CA 0.538 62.772 62.300 -0.111 0.000 1.116 205 V CB 1.010 32.755 31.823 -0.130 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.553 123.900 120.400 -0.089 0.000 2.117 206 D HA 0.013 4.653 4.640 0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.125 56.083 54.000 -0.070 0.000 0.828 206 D CB 0.114 40.881 40.800 -0.054 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.811 118.721 119.600 -0.114 0.000 2.622 207 M HA 0.461 4.941 4.480 0.000 0.000 0.276 207 M C -1.668 174.520 176.300 -0.187 0.000 1.265 207 M CA -0.915 54.322 55.300 -0.105 0.000 0.850 207 M CB 2.997 35.569 32.600 -0.048 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.413 122.925 120.570 -0.097 0.000 2.378 208 I HA 0.422 4.592 4.170 0.000 0.000 0.291 208 I C -1.327 174.855 176.117 0.108 0.000 0.992 208 I CA -0.374 60.872 61.300 -0.091 0.000 1.154 208 I CB 1.455 39.429 38.000 -0.042 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.562 124.501 119.950 -0.017 0.000 2.368 209 F HA 0.426 4.953 4.527 0.000 0.000 0.362 209 F C 0.871 176.674 175.800 0.005 0.000 1.137 209 F CA -1.445 56.557 58.000 0.004 0.000 1.161 209 F CB 0.715 39.727 39.000 0.019 0.000 1.265 209 F HN 0.456 nan 8.300 nan 0.000 0.530 210 A N 3.146 126.079 122.820 0.188 0.000 2.310 210 A HA 0.498 4.818 4.320 0.000 0.000 0.300 210 A C 0.513 178.167 177.584 0.115 0.000 1.269 210 A CA -0.350 51.755 52.037 0.113 0.000 0.909 210 A CB -0.107 18.939 19.000 0.077 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.462 117.239 115.700 0.127 0.000 2.579 211 S HA 0.319 4.789 4.470 0.000 0.000 0.275 211 S C 0.250 174.987 174.600 0.228 0.000 1.345 211 S CA 0.031 58.324 58.200 0.155 0.000 1.031 211 S CB -0.153 63.127 63.200 0.133 0.000 0.892 211 S HN 1.201 nan 8.310 nan 0.000 0.529 212 F N 0.938 120.897 119.950 0.015 0.000 2.943 212 F HA -0.165 4.362 4.527 0.000 0.000 0.258 212 F C -0.405 175.398 175.800 0.005 0.000 0.995 212 F CA -0.285 57.719 58.000 0.006 0.000 0.896 212 F CB -1.160 37.839 39.000 -0.002 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 3.997 124.555 120.570 -0.021 0.000 2.347 213 I HA 0.039 4.209 4.170 0.000 0.000 0.294 213 I C 1.552 177.578 176.117 -0.152 0.000 1.090 213 I CA -0.093 61.166 61.300 -0.069 0.000 1.314 213 I CB 0.769 38.757 38.000 -0.020 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.261 124.627 120.500 -0.222 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.689 176.926 176.300 -0.105 0.000 1.100 214 R CA 0.468 56.449 56.100 -0.199 0.000 0.980 214 R CB -0.479 29.678 30.300 -0.237 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.239 113.415 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.428 175.009 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.047 0.000 0.827 215 S CB 1.762 64.938 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.806 123.611 122.820 -0.024 0.000 1.933 216 A HA -0.030 4.290 4.320 0.000 0.000 0.218 216 A C 1.949 179.526 177.584 -0.012 0.000 1.175 216 A CA 1.840 53.867 52.037 -0.017 0.000 0.628 216 A CB -1.141 17.850 19.000 -0.015 0.000 0.814 216 A HN 1.008 nan 8.150 nan 0.000 0.444 217 E N -0.425 119.768 120.200 -0.012 0.000 2.110 217 E HA -0.278 4.072 4.350 0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.354 57.749 56.400 -0.007 0.000 0.804 217 E CB -0.223 29.473 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.169 119.963 119.800 -0.010 0.000 2.124 218 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 218 Q C 2.228 178.228 176.000 0.000 0.000 0.977 218 Q CA 1.724 57.523 55.803 -0.006 0.000 0.850 218 Q CB 0.175 28.902 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.144 120.057 119.914 -0.002 0.000 2.343 219 V HA -0.208 3.912 4.120 0.000 0.000 0.247 219 V C 2.315 178.412 176.094 0.005 0.000 1.051 219 V CA 1.857 64.159 62.300 0.003 0.000 1.036 219 V CB -1.281 30.543 31.823 0.002 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 G N -0.190 108.611 108.800 0.002 0.000 2.422 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.006 46.108 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.660 120.400 0.007 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.755 179.062 176.300 0.011 0.000 0.984 221 D CA 0.640 54.646 54.000 0.010 0.000 0.834 221 D CB -0.331 40.476 40.800 0.012 0.000 0.955 221 D HN 0.222 nan 8.370 nan 0.000 0.465 222 V N 0.906 120.827 119.914 0.011 0.000 2.343 222 V HA -0.222 3.898 4.120 0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.005 0.000 1.051 222 V CA 1.362 63.667 62.300 0.009 0.000 1.036 222 V CB -0.388 31.442 31.823 0.012 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.998 121.501 120.500 0.005 0.000 2.096 223 R HA -0.159 4.181 4.340 0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.003 0.000 1.127 223 R CA 1.931 58.032 56.100 0.003 0.000 0.968 223 R CB -0.503 29.799 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.802 119.601 120.400 0.005 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.811 178.415 176.600 0.007 0.000 1.052 224 K CA 1.114 57.405 56.287 0.006 0.000 0.945 224 K CB -0.155 32.350 32.500 0.008 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.250 124.075 122.820 0.008 0.000 1.972 225 A HA -0.093 4.227 4.320 0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.005 0.000 1.169 225 A CA 1.089 53.133 52.037 0.010 0.000 0.635 225 A CB -0.529 18.478 19.000 0.013 0.000 0.810 225 A HN 0.313 nan 8.150 nan 0.000 0.446 226 L N -1.330 119.892 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 0.000 0.000 0.208 226 L C 1.652 178.518 176.870 -0.007 0.000 1.085 226 L CA 0.692 55.526 54.840 -0.010 0.000 0.755 226 L CB -1.012 41.038 42.059 -0.015 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.822 107.976 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.135 172.764 174.900 -0.002 0.000 1.353 227 G CA -0.245 44.855 45.100 -0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.665 64.764 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.727 31.700 0.001 0.000 0.787 229 K N -0.770 119.625 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.894 178.483 176.600 -0.019 0.000 1.048 229 K CA 1.492 57.771 56.287 -0.013 0.000 0.940 229 K CB -0.816 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.579 110.369 108.800 -0.017 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.282 176.172 174.900 -0.016 0.000 1.131 230 G CA -0.375 44.711 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.020 120.514 120.500 -0.010 0.000 2.152 231 R HA 0.000 4.340 4.340 0.000 0.000 0.232 231 R C 0.487 176.785 176.300 -0.003 0.000 1.117 231 R CA 1.382 57.480 56.100 -0.004 0.000 0.981 231 R CB -0.130 30.169 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.877 121.274 120.400 -0.006 0.000 2.340 232 D HA 0.204 4.844 4.640 0.000 0.000 0.217 232 D C 0.225 176.520 176.300 -0.008 0.000 1.081 232 D CA 0.107 54.106 54.000 -0.003 0.000 0.842 232 D CB 0.225 41.024 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.120 121.681 120.570 -0.015 0.000 2.441 233 I HA 0.103 4.273 4.170 0.000 0.000 0.287 233 I C 0.752 176.864 176.117 -0.008 0.000 1.049 233 I CA -0.339 60.948 61.300 -0.021 0.000 1.381 233 I CB 0.945 38.922 38.000 -0.039 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.660 126.260 119.600 0.000 0.000 2.200 234 M HA 0.324 4.804 4.480 0.000 0.000 0.355 234 M C -0.468 175.851 176.300 0.032 0.000 1.283 234 M CA 0.208 55.521 55.300 0.022 0.000 1.124 234 M CB 0.585 33.207 32.600 0.037 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.889 125.482 120.570 0.038 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.499 175.664 176.117 0.077 0.000 1.036 235 I CA -0.594 60.737 61.300 0.053 0.000 1.221 235 I CB 0.618 38.637 38.000 0.033 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.762 126.414 120.570 0.137 0.000 2.315 236 I HA 0.184 4.354 4.170 0.000 0.000 0.291 236 I C 0.022 176.191 176.117 0.087 0.000 1.006 236 I CA -0.444 60.932 61.300 0.128 0.000 1.265 236 I CB 1.042 39.176 38.000 0.222 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.694 126.013 119.300 0.033 0.000 2.265 237 C HA 0.305 4.765 4.460 0.000 0.000 0.332 237 C C 0.802 175.790 174.990 -0.005 0.000 1.248 237 C CA -1.060 57.971 59.018 0.022 0.000 1.727 237 C CB -0.471 27.275 27.740 0.011 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.541 123.946 120.400 0.009 0.000 2.339 238 K HA 0.391 4.711 4.320 0.000 0.000 0.286 238 K C -0.295 176.317 176.600 0.019 0.000 1.050 238 K CA 0.003 56.290 56.287 0.000 0.000 0.956 238 K CB 0.505 33.023 32.500 0.030 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.039 124.613 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.679 176.818 176.117 0.037 0.000 1.036 239 I CA 0.130 61.435 61.300 0.008 0.000 1.221 239 I CB 0.748 38.740 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.021 124.270 120.200 0.081 0.000 2.606 240 E HA 0.073 4.423 4.350 0.000 0.000 0.224 240 E C -0.144 176.553 176.600 0.162 0.000 0.930 240 E CA -0.118 56.362 56.400 0.134 0.000 1.125 240 E CB 0.677 30.501 29.700 0.205 0.000 1.123 240 E HN 0.719 nan 8.360 nan 0.000 0.522 241 N N -0.803 117.966 118.700 0.115 0.000 3.102 241 N HA 0.073 4.813 4.740 0.000 0.000 0.299 241 N C 0.449 176.000 175.510 0.068 0.000 1.482 241 N CA -0.643 52.477 53.050 0.117 0.000 0.785 241 N CB 0.432 39.000 38.487 0.136 0.000 1.680 241 N HN -0.178 nan 8.380 nan 0.000 0.594 242 H N -0.806 118.262 119.070 -0.002 0.000 2.321 242 H HA 0.026 4.582 4.556 0.000 0.000 0.300 242 H C 1.487 176.793 175.328 -0.035 0.000 1.087 242 H CA 2.137 58.178 56.048 -0.012 0.000 1.319 242 H CB 0.272 30.030 29.762 -0.006 0.000 1.379 242 H HN 0.609 nan 8.280 nan 0.000 0.501 243 Q N -0.834 119.011 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 243 Q C 2.511 178.470 176.000 -0.068 0.000 0.978 243 Q CA 1.100 56.901 55.803 -0.003 0.000 0.844 243 Q CB -0.188 28.521 28.738 -0.048 0.000 0.898 243 Q HN 0.654 nan 8.270 nan 0.000 0.426 244 G N -0.118 108.628 108.800 -0.090 0.000 2.418 244 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 244 G C 1.455 176.310 174.900 -0.075 0.000 1.158 244 G CA 0.898 45.947 45.100 -0.084 0.000 0.771 244 G HN 0.228 nan 8.290 nan 0.000 0.545 245 V N 0.722 120.580 119.914 -0.093 0.000 2.343 245 V HA -0.242 3.878 4.120 0.000 0.000 0.247 245 V C 2.769 178.793 176.094 -0.117 0.000 1.051 245 V CA 2.241 64.476 62.300 -0.108 0.000 1.036 245 V CB -0.475 31.261 31.823 -0.146 0.000 0.654 245 V HN 0.532 nan 8.190 nan 0.000 0.451 246 Q N 0.308 120.021 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 246 Q C 1.259 177.221 176.000 -0.064 0.000 0.977 246 Q CA 1.575 57.311 55.803 -0.111 0.000 0.850 246 Q CB -0.068 28.613 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.765 119.430 118.700 -0.058 0.000 2.295 247 N HA 0.018 4.758 4.740 0.000 0.000 0.221 247 N C 1.037 176.523 175.510 -0.040 0.000 1.129 247 N CA 0.009 53.033 53.050 -0.043 0.000 0.836 247 N CB 0.343 38.806 38.487 -0.040 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.265 121.810 120.570 -0.043 0.000 2.226 248 I HA -0.231 3.939 4.170 0.000 0.000 0.245 248 I C 1.401 177.501 176.117 -0.028 0.000 1.100 248 I CA 1.611 62.889 61.300 -0.036 0.000 1.374 248 I CB 0.047 38.024 38.000 -0.038 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.083 120.301 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.842 55.829 54.000 -0.022 0.000 0.827 249 D CB -0.441 40.346 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.566 116.253 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.527 58.715 58.200 -0.020 0.000 0.991 250 S CB -0.661 62.527 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.318 121.875 120.570 -0.021 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.454 178.563 176.117 -0.014 0.000 1.100 251 I CA 1.258 62.547 61.300 -0.019 0.000 1.374 251 I CB -0.367 37.618 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.237 120.799 120.570 -0.015 0.000 2.226 252 I HA -0.259 3.912 4.170 0.000 0.000 0.245 252 I C 2.640 178.752 176.117 -0.009 0.000 1.100 252 I CA 1.115 62.409 61.300 -0.011 0.000 1.374 252 I CB -0.317 37.676 38.000 -0.013 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.745 120.938 120.200 -0.011 0.000 2.038 253 E HA -0.237 4.113 4.350 0.000 0.000 0.195 253 E C 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.381 57.775 56.400 -0.010 0.000 0.803 253 E CB -0.142 29.550 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.849 121.045 120.200 -0.006 0.000 2.106 254 E HA -0.068 4.282 4.350 0.000 0.000 0.192 254 E C 1.334 177.935 176.600 0.002 0.000 0.984 254 E CA 0.427 56.825 56.400 -0.003 0.000 0.806 254 E CB -0.446 29.251 29.700 -0.004 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.476 116.178 115.700 0.003 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.612 175.220 174.600 0.013 0.000 1.271 255 S CA -0.475 57.731 58.200 0.010 0.000 0.985 255 S CB 1.072 64.278 63.200 0.009 0.000 0.968 255 S HN -0.089 nan 8.310 nan 0.000 0.568 256 D N 0.221 120.634 120.400 0.022 0.000 2.369 256 D HA 0.329 4.969 4.640 0.000 0.000 0.211 256 D C 0.759 177.075 176.300 0.027 0.000 1.077 256 D CA 0.680 54.695 54.000 0.025 0.000 0.842 256 D CB 0.592 41.412 40.800 0.032 0.000 0.947 256 D HN 0.784 nan 8.370 nan 0.000 0.509 257 G N 0.261 109.075 108.800 0.023 0.000 2.316 257 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 257 G C -1.949 172.952 174.900 0.002 0.000 1.399 257 G CA -0.686 44.423 45.100 0.015 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.560 121.119 120.570 -0.018 0.000 2.647 258 I HA 0.558 4.728 4.170 0.000 0.000 0.295 258 I C -0.266 175.806 176.117 -0.077 0.000 1.078 258 I CA -0.752 60.527 61.300 -0.036 0.000 1.048 258 I CB 2.004 39.988 38.000 -0.026 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.218 124.757 119.600 -0.101 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.187 175.068 176.300 -0.074 0.000 1.079 259 M CA -0.789 54.429 55.300 -0.135 0.000 0.982 259 M CB 1.763 34.218 32.600 -0.242 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.892 124.771 119.914 -0.058 0.000 2.313 260 V HA 0.252 4.372 4.120 0.000 0.000 0.252 260 V C 0.529 176.609 176.094 -0.023 0.000 1.112 260 V CA -0.465 61.817 62.300 -0.030 0.000 0.984 260 V CB 0.008 31.820 31.823 -0.019 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.440 128.253 122.820 -0.011 0.000 2.922 261 A HA 0.331 4.651 4.320 0.000 0.000 0.298 261 A C 1.476 179.074 177.584 0.023 0.000 1.588 261 A CA -0.329 51.711 52.037 0.004 0.000 1.288 261 A CB -0.306 18.708 19.000 0.023 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.556 122.066 120.500 0.017 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.299 178.619 176.300 0.034 0.000 1.119 262 R CA 1.441 57.555 56.100 0.024 0.000 0.970 262 R CB -0.096 30.214 30.300 0.017 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.349 110.171 108.800 0.036 0.000 2.433 263 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 263 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 263 G C 0.974 175.905 174.900 0.051 0.000 1.186 263 G CA 0.953 46.078 45.100 0.042 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.240 120.673 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 0.000 0.000 0.197 264 D C 2.478 178.831 176.300 0.087 0.000 0.987 264 D CA 0.350 54.391 54.000 0.068 0.000 0.829 264 D CB -0.090 40.752 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.223 121.223 0.079 0.000 2.083 265 L HA -0.111 4.229 4.340 0.000 0.000 0.209 265 L C 2.416 179.330 176.870 0.074 0.000 1.083 265 L CA 1.399 56.285 54.840 0.077 0.000 0.752 265 L CB -0.544 41.547 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.869 107.969 108.800 0.064 0.000 2.422 266 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 266 G C 1.489 176.435 174.900 0.077 0.000 1.146 266 G CA 1.019 46.154 45.100 0.059 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.619 120.591 119.914 0.097 0.000 2.323 267 V HA -0.084 4.036 4.120 0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.175 0.000 1.041 267 V CA 1.712 64.102 62.300 0.150 0.000 1.025 267 V CB -0.505 31.414 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.075 120.205 120.200 0.133 0.000 2.110 268 E HA -0.008 4.342 4.350 0.000 0.000 0.193 268 E C 0.443 177.114 176.600 0.119 0.000 0.988 268 E CA 0.953 57.424 56.400 0.118 0.000 0.804 268 E CB 0.093 29.878 29.700 0.141 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.490 121.129 120.570 0.116 0.000 2.689 269 I HA 0.204 4.374 4.170 0.000 0.000 0.299 269 I C -2.508 173.664 176.117 0.092 0.000 1.059 269 I CA -2.825 58.543 61.300 0.112 0.000 1.055 269 I CB 2.254 40.310 38.000 0.093 0.000 1.243 269 I HN -0.267 nan 8.210 nan 0.000 0.425 270 P HA 0.147 nan 4.420 nan 0.000 0.271 270 P C -0.098 177.231 177.300 0.048 0.000 1.216 270 P CA -0.173 62.964 63.100 0.063 0.000 0.776 270 P CB 0.885 32.617 31.700 0.053 0.000 0.881 271 A N 3.947 126.790 122.820 0.039 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.838 179.436 177.584 0.023 0.000 1.181 271 A CA 1.466 53.522 52.037 0.030 0.000 0.623 271 A CB -1.068 17.945 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.481 120.693 120.200 0.020 0.000 2.333 272 E HA -0.211 4.139 4.350 0.000 0.000 0.198 272 E C 1.513 178.123 176.600 0.017 0.000 1.007 272 E CA 1.518 57.928 56.400 0.016 0.000 0.845 272 E CB -0.266 29.442 29.700 0.013 0.000 0.766 272 E HN 0.608 nan 8.360 nan 0.000 0.507 273 K N 0.449 120.862 120.400 0.022 0.000 2.243 273 K HA 0.053 4.373 4.320 0.000 0.000 0.201 273 K C 2.095 178.704 176.600 0.015 0.000 1.051 273 K CA 0.592 56.890 56.287 0.019 0.000 0.970 273 K CB 0.229 32.744 32.500 0.026 0.000 0.755 273 K HN -0.059 nan 8.250 nan 0.000 0.465 274 V N 0.794 120.720 119.914 0.019 0.000 2.453 274 V HA -0.258 3.862 4.120 0.000 0.000 0.252 274 V C 2.049 178.151 176.094 0.012 0.000 1.068 274 V CA 1.510 63.820 62.300 0.017 0.000 1.070 274 V CB -0.439 31.397 31.823 0.022 0.000 0.664 274 V HN 0.091 nan 8.190 nan 0.000 0.461 275 V N -0.300 119.622 119.914 0.013 0.000 2.295 275 V HA -0.221 3.899 4.120 0.000 0.000 0.246 275 V C 2.403 178.502 176.094 0.009 0.000 1.049 275 V CA 1.970 64.278 62.300 0.013 0.000 1.024 275 V CB -0.497 31.335 31.823 0.014 0.000 0.648 275 V HN 0.435 nan 8.190 nan 0.000 0.447 276 V N 0.444 120.361 119.914 0.005 0.000 2.343 276 V HA -0.241 3.879 4.120 0.000 0.000 0.247 276 V C 2.723 178.814 176.094 -0.005 0.000 1.051 276 V CA 1.955 64.255 62.300 -0.001 0.000 1.036 276 V CB -1.233 30.588 31.823 -0.003 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.793 122.023 122.820 -0.006 0.000 1.933 277 A HA -0.309 4.011 4.320 0.000 0.000 0.218 277 A C 2.264 179.845 177.584 -0.006 0.000 1.175 277 A CA 2.134 54.164 52.037 -0.011 0.000 0.628 277 A CB -0.528 18.464 19.000 -0.013 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.271 119.530 119.800 0.002 0.000 2.050 278 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 278 Q C 2.025 178.031 176.000 0.010 0.000 0.980 278 Q CA 1.926 57.733 55.803 0.006 0.000 0.840 278 Q CB -0.120 28.625 28.738 0.012 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.015 120.391 120.400 0.009 0.000 2.026 279 K HA -0.138 4.182 4.320 0.000 0.000 0.208 279 K C 2.059 178.660 176.600 0.002 0.000 1.048 279 K CA 1.468 57.760 56.287 0.008 0.000 0.929 279 K CB -0.121 32.380 32.500 0.003 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.651 121.218 120.570 -0.005 0.000 2.202 280 I HA -0.275 3.895 4.170 0.000 0.000 0.242 280 I C 1.944 178.057 176.117 -0.007 0.000 1.091 280 I CA 0.934 62.228 61.300 -0.009 0.000 1.368 280 I CB -0.148 37.842 38.000 -0.017 0.000 1.058 280 I HN 0.038 nan 8.210 nan 0.000 0.410 281 L N 0.151 121.370 121.223 -0.007 0.000 2.093 281 L HA -0.159 4.181 4.340 0.000 0.000 0.208 281 L C 2.315 179.187 176.870 0.002 0.000 1.085 281 L CA 1.764 56.599 54.840 -0.007 0.000 0.755 281 L CB -0.580 41.472 42.059 -0.012 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.599 118.979 120.570 0.012 0.000 2.252 282 I HA -0.290 3.880 4.170 0.000 0.000 0.245 282 I C 2.413 178.556 176.117 0.043 0.000 1.102 282 I CA 1.092 62.410 61.300 0.030 0.000 1.385 282 I CB -0.287 37.740 38.000 0.044 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.524 116.244 115.700 0.035 0.000 2.368 283 S HA -0.172 4.298 4.470 0.000 0.000 0.225 283 S C 1.963 176.577 174.600 0.023 0.000 1.030 283 S CA 1.275 59.496 58.200 0.035 0.000 0.999 283 S CB -0.136 63.068 63.200 0.008 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.215 120.620 120.400 0.008 0.000 2.097 284 K HA -0.051 4.269 4.320 0.000 0.000 0.206 284 K C 2.304 178.905 176.600 0.001 0.000 1.049 284 K CA 1.229 57.516 56.287 0.001 0.000 0.933 284 K CB -0.313 32.183 32.500 -0.007 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.879 120.182 119.300 0.005 0.000 2.446 285 C HA -0.069 4.391 4.460 0.000 0.000 0.277 285 C C 2.182 177.173 174.990 0.002 0.000 1.275 285 C CA 0.782 59.801 59.018 0.002 0.000 1.727 285 C CB -1.208 26.533 27.740 0.002 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.520 119.233 118.700 0.022 0.000 2.120 286 N HA -0.127 4.613 4.740 0.000 0.000 0.188 286 N C 1.573 177.076 175.510 -0.012 0.000 1.024 286 N CA 1.207 54.271 53.050 0.022 0.000 0.852 286 N CB -0.130 38.429 38.487 0.120 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.271 121.186 119.914 0.001 0.000 2.358 287 V HA -0.168 3.952 4.120 0.000 0.000 0.246 287 V C 2.176 178.253 176.094 -0.029 0.000 1.047 287 V CA 1.784 64.074 62.300 -0.018 0.000 1.035 287 V CB -0.680 31.141 31.823 -0.003 0.000 0.658 287 V HN 0.362 nan 8.190 nan 0.000 0.452 288 A N -0.416 122.393 122.820 -0.018 0.000 2.168 288 A HA 0.279 4.599 4.320 0.000 0.000 0.215 288 A C 1.926 179.498 177.584 -0.020 0.000 1.152 288 A CA 1.010 53.038 52.037 -0.015 0.000 0.716 288 A CB -0.770 18.225 19.000 -0.009 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.468 108.308 108.800 -0.040 0.000 2.273 289 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 289 G C -0.044 174.846 174.900 -0.016 0.000 1.047 289 G CA 0.784 45.859 45.100 -0.041 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.327 120.720 120.400 -0.011 0.000 2.318 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.561 174.039 176.600 -0.001 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.001 0.000 0.808 290 K CB 2.748 35.249 32.500 0.002 0.000 1.189 290 K HN -0.034 nan 8.250 nan 0.000 0.428 291 P HA 0.013 nan 4.420 nan 0.000 0.268 291 P C -0.914 176.386 177.300 -0.001 0.000 1.204 291 P CA -0.258 62.846 63.100 0.007 0.000 0.768 291 P CB 0.866 32.580 31.700 0.023 0.000 0.842 292 V N 4.977 124.887 119.914 -0.006 0.000 2.709 292 V HA 0.511 4.631 4.120 0.000 0.000 0.308 292 V C -0.719 175.359 176.094 -0.026 0.000 1.062 292 V CA -0.955 61.335 62.300 -0.017 0.000 0.901 292 V CB 1.575 33.395 31.823 -0.004 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.194 126.730 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.319 175.762 176.117 -0.060 0.000 1.001 293 I CA -0.389 60.868 61.300 -0.070 0.000 1.119 293 I CB 1.714 39.626 38.000 -0.146 0.000 1.289 293 I HN 0.622 nan 8.210 nan 0.000 0.438 294 C N 6.321 125.599 119.300 -0.037 0.000 2.285 294 C HA 0.864 5.324 4.460 0.000 0.000 0.335 294 C C 0.395 175.369 174.990 -0.027 0.000 1.267 294 C CA -0.123 58.880 59.018 -0.025 0.000 1.762 294 C CB -0.646 27.088 27.740 -0.010 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.818 127.623 122.820 -0.026 0.000 2.401 295 A HA 0.920 5.240 4.320 0.000 0.000 0.310 295 A C -0.170 177.413 177.584 -0.001 0.000 1.075 295 A CA -0.141 51.885 52.037 -0.018 0.000 0.746 295 A CB 1.033 20.012 19.000 -0.036 0.000 1.277 295 A HN 1.334 nan 8.150 nan 0.000 0.425 296 T N 1.336 115.895 114.554 0.008 0.000 0.554 296 T HA -0.086 4.264 4.350 0.000 0.000 0.772 296 T C 0.104 174.812 174.700 0.013 0.000 0.992 296 T CA 0.487 62.596 62.100 0.016 0.000 4.069 296 T CB -1.132 67.750 68.868 0.023 0.000 2.299 296 T HN 1.486 nan 8.240 nan 0.000 0.397 297 Q N 0.096 119.903 119.800 0.012 0.000 2.452 297 Q HA -0.271 4.069 4.340 0.000 0.000 0.248 297 Q C 1.557 177.557 176.000 0.000 0.000 0.874 297 Q CA 1.516 57.324 55.803 0.008 0.000 1.208 297 Q CB -1.077 27.671 28.738 0.016 0.000 1.569 297 Q HN 0.817 nan 8.270 nan 0.000 0.579 298 M N -0.489 119.110 119.600 -0.002 0.000 2.117 298 M HA -0.117 4.363 4.480 0.000 0.000 0.262 298 M C 1.064 177.353 176.300 -0.018 0.000 1.065 298 M CA 1.522 56.818 55.300 -0.007 0.000 1.114 298 M CB 0.165 32.763 32.600 -0.004 0.000 1.361 298 M HN 0.235 nan 8.290 nan 0.000 0.408 299 L N -0.387 120.821 121.223 -0.026 0.000 2.913 299 L HA 0.158 4.498 4.340 0.000 0.000 0.283 299 L C 1.029 177.861 176.870 -0.064 0.000 1.336 299 L CA -0.332 54.478 54.840 -0.050 0.000 0.815 299 L CB 0.464 42.491 42.059 -0.053 0.000 1.188 299 L HN 0.085 nan 8.230 nan 0.000 0.551 300 E N 0.941 121.115 120.200 -0.044 0.000 2.118 300 E HA -0.228 4.122 4.350 0.000 0.000 0.195 300 E C 2.088 178.636 176.600 -0.087 0.000 0.992 300 E CA 2.002 58.372 56.400 -0.050 0.000 0.804 300 E CB 0.278 29.983 29.700 0.008 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.540 115.147 115.700 -0.021 0.000 2.474 301 S HA -0.084 4.386 4.470 0.000 0.000 0.235 301 S C 1.821 176.396 174.600 -0.042 0.000 0.997 301 S CA 0.815 59.051 58.200 0.059 0.000 0.949 301 S CB -0.179 63.064 63.200 0.071 0.000 0.766 301 S HN 0.286 nan 8.310 nan 0.000 0.517 302 M N 1.473 120.997 119.600 -0.127 0.000 2.618 302 M HA 0.051 4.531 4.480 0.000 0.000 0.240 302 M C 1.382 177.607 176.300 -0.126 0.000 1.123 302 M CA 0.516 55.749 55.300 -0.111 0.000 1.060 302 M CB -0.476 32.050 32.600 -0.123 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.276 114.033 114.554 -0.408 0.000 2.867 303 T HA -0.141 4.209 4.350 0.000 0.000 0.268 303 T C 0.840 175.212 174.700 -0.547 0.000 1.057 303 T CA 1.407 63.136 62.100 -0.619 0.000 1.136 303 T CB -0.160 68.072 68.868 -1.059 0.000 0.874 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.040 120.414 120.300 0.123 0.000 2.432 304 Y HA 0.448 4.998 4.550 0.000 0.000 0.252 304 Y C 0.622 176.686 175.900 0.273 0.000 1.097 304 Y CA -1.219 56.972 58.100 0.151 0.000 1.250 304 Y CB -0.114 38.390 38.460 0.073 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.614 121.482 118.700 0.280 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.260 173.040 175.510 -0.350 0.000 1.140 305 N CA -2.042 51.055 53.050 0.079 0.000 0.788 305 N CB 2.098 40.604 38.487 0.031 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.821 177.300 -0.387 0.000 1.150 306 P CA 1.255 63.859 63.100 -0.827 0.000 0.800 306 P CB 0.560 31.939 31.700 -0.536 0.000 0.787 307 R N -0.217 120.111 120.500 -0.286 0.000 2.744 307 R HA 0.485 4.825 4.340 0.000 0.000 0.279 307 R C -2.541 173.573 176.300 -0.311 0.000 0.977 307 R CA -2.206 53.711 56.100 -0.304 0.000 0.906 307 R CB 2.061 32.272 30.300 -0.148 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.497 176.704 177.300 -0.166 0.000 1.258 308 P CA -0.454 62.467 63.100 -0.299 0.000 0.811 308 P CB 0.918 32.380 31.700 -0.397 0.000 1.063 309 T N -0.505 113.989 114.554 -0.100 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.505 176.179 174.700 -0.044 0.000 1.036 309 T CA -0.531 61.536 62.100 -0.054 0.000 1.044 309 T CB 0.434 69.285 68.868 -0.028 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.498 121.984 120.500 -0.022 0.000 2.081 310 R HA -0.003 4.337 4.340 0.000 0.000 0.235 310 R C 2.722 179.020 176.300 -0.003 0.000 1.131 310 R CA 1.590 57.685 56.100 -0.008 0.000 0.960 310 R CB -1.854 28.446 30.300 -0.000 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.338 124.155 122.820 -0.004 0.000 1.933 311 A HA -0.177 4.143 4.320 0.000 0.000 0.218 311 A C 2.078 179.660 177.584 -0.003 0.000 1.175 311 A CA 1.490 53.527 52.037 0.001 0.000 0.628 311 A CB -0.319 18.681 19.000 0.001 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.543 119.647 120.200 -0.016 0.000 2.047 312 E HA -0.109 4.241 4.350 0.000 0.000 0.191 312 E C 1.986 178.574 176.600 -0.020 0.000 0.987 312 E CA 1.246 57.631 56.400 -0.024 0.000 0.799 312 E CB -0.235 29.437 29.700 -0.047 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.912 120.815 119.914 -0.019 0.000 2.295 313 V HA -0.280 3.840 4.120 0.000 0.000 0.246 313 V C 2.458 178.556 176.094 0.006 0.000 1.049 313 V CA 1.972 64.274 62.300 0.003 0.000 1.024 313 V CB -0.532 31.305 31.823 0.024 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.079 115.629 115.700 0.013 0.000 2.383 314 S HA -0.288 4.182 4.470 0.000 0.000 0.229 314 S C 1.867 176.476 174.600 0.015 0.000 1.030 314 S CA 2.183 60.400 58.200 0.027 0.000 1.002 314 S CB -0.493 62.729 63.200 0.036 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.383 120.786 120.400 0.006 0.000 2.097 315 D HA -0.083 4.557 4.640 0.000 0.000 0.195 315 D C 1.901 178.189 176.300 -0.020 0.000 0.989 315 D CA 1.515 55.515 54.000 0.001 0.000 0.827 315 D CB -0.330 40.471 40.800 0.000 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.740 120.637 119.914 -0.028 0.000 2.343 316 V HA -0.198 3.922 4.120 0.000 0.000 0.247 316 V C 2.575 178.604 176.094 -0.109 0.000 1.051 316 V CA 1.727 63.999 62.300 -0.046 0.000 1.036 316 V CB -0.992 30.816 31.823 -0.025 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.546 123.278 122.820 -0.146 0.000 1.877 317 A HA -0.221 4.099 4.320 0.000 0.000 0.216 317 A C 2.101 179.374 177.584 -0.517 0.000 1.186 317 A CA 1.966 53.794 52.037 -0.347 0.000 0.620 317 A CB -0.675 18.174 19.000 -0.252 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.423 119.032 118.700 -0.151 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.880 177.408 175.510 0.031 0.000 1.016 318 N CA 1.359 54.446 53.050 0.062 0.000 0.863 318 N CB -0.444 38.124 38.487 0.135 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.927 123.731 122.820 -0.027 0.000 1.902 319 A HA -0.079 4.241 4.320 0.000 0.000 0.217 319 A C 2.526 180.110 177.584 0.000 0.000 1.181 319 A CA 1.190 53.225 52.037 -0.004 0.000 0.623 319 A CB -0.672 18.320 19.000 -0.014 0.000 0.818 319 A HN 0.102 nan 8.150 nan 0.000 0.443 320 V N -0.974 118.891 119.914 -0.081 0.000 2.343 320 V HA -0.222 3.898 4.120 0.000 0.000 0.247 320 V C 2.311 178.454 176.094 0.083 0.000 1.051 320 V CA 1.904 64.168 62.300 -0.060 0.000 1.036 320 V CB -1.065 30.647 31.823 -0.184 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.909 120.911 119.950 0.086 0.000 2.171 321 F HA -0.114 4.413 4.527 0.000 0.000 0.300 321 F C 2.232 178.078 175.800 0.076 0.000 1.090 321 F CA 1.065 59.116 58.000 0.085 0.000 1.293 321 F CB -1.396 37.633 39.000 0.048 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.722 118.119 118.700 0.235 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.450 177.070 175.510 0.184 0.000 1.016 322 N CA 0.809 53.946 53.050 0.145 0.000 0.872 322 N CB -0.164 38.381 38.487 0.097 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.147 108.811 108.800 0.265 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.002 174.993 174.900 0.158 0.000 1.000 323 G CA -0.068 45.244 45.100 0.353 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.061 122.938 122.820 0.095 0.000 2.477 324 A HA 0.563 4.883 4.320 0.000 0.000 0.246 324 A C 1.085 178.681 177.584 0.020 0.000 1.078 324 A CA 1.045 53.108 52.037 0.043 0.000 0.770 324 A CB 0.218 19.233 19.000 0.025 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.352 120.757 120.400 0.008 0.000 2.117 325 D HA -0.022 4.618 4.640 0.000 0.000 0.197 325 D C 0.131 176.437 176.300 0.010 0.000 0.987 325 D CA 1.623 55.625 54.000 0.004 0.000 0.829 325 D CB -0.007 40.796 40.800 0.005 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.041 119.263 119.300 0.007 0.000 2.712 326 C HA 0.689 5.149 4.460 0.000 0.000 0.308 326 C C -0.191 174.799 174.990 -0.000 0.000 1.201 326 C CA -1.222 57.801 59.018 0.010 0.000 1.554 326 C CB 1.480 29.229 27.740 0.016 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.688 120.605 119.914 0.006 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.575 175.528 176.094 0.015 0.000 1.077 327 V CA -0.691 61.611 62.300 0.003 0.000 0.977 327 V CB 1.774 33.597 31.823 -0.001 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.854 122.461 119.600 0.012 0.000 2.518 328 M HA 0.744 5.224 4.480 0.000 0.000 0.300 328 M C -2.122 174.196 176.300 0.031 0.000 1.175 328 M CA -0.627 54.689 55.300 0.027 0.000 0.890 328 M CB 2.248 34.856 32.600 0.014 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.436 123.686 121.223 0.046 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.198 176.702 176.870 0.049 0.000 0.998 329 L CA -0.284 54.579 54.840 0.038 0.000 0.820 329 L CB 2.188 44.269 42.059 0.037 0.000 1.270 329 L HN 0.852 nan 8.230 nan 0.000 0.415 330 S N 1.061 116.782 115.700 0.035 0.000 3.026 330 S HA 0.152 4.622 4.470 0.000 0.000 0.169 330 S C 1.570 176.184 174.600 0.023 0.000 0.680 330 S CA 0.471 58.697 58.200 0.045 0.000 0.826 330 S CB -0.094 63.133 63.200 0.046 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.242 110.042 108.800 -0.000 0.000 2.422 331 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 331 G C 1.037 175.905 174.900 -0.054 0.000 1.140 331 G CA 0.879 45.962 45.100 -0.028 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.412 120.200 -0.058 0.000 2.160 332 E HA -0.095 4.255 4.350 0.000 0.000 0.195 332 E C 2.714 179.298 176.600 -0.028 0.000 0.991 332 E CA 1.750 58.107 56.400 -0.071 0.000 0.810 332 E CB -0.230 29.439 29.700 -0.053 0.000 0.742 332 E HN 0.605 nan 8.360 nan 0.000 0.466 333 T N -2.846 111.707 114.554 -0.001 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.973 176.685 174.700 0.020 0.000 1.050 333 T CA 0.266 62.377 62.100 0.018 0.000 1.088 333 T CB 0.119 69.010 68.868 0.039 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.318 126.148 122.820 0.017 0.000 1.873 334 A HA 0.043 4.363 4.320 0.000 0.000 0.215 334 A C 2.187 179.769 177.584 -0.003 0.000 1.186 334 A CA 1.548 53.596 52.037 0.018 0.000 0.616 334 A CB -0.341 18.664 19.000 0.008 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.269 119.116 120.400 -0.026 0.000 2.483 335 K HA 0.307 4.627 4.320 0.000 0.000 0.206 335 K C 0.681 177.258 176.600 -0.039 0.000 1.086 335 K CA 0.243 56.512 56.287 -0.030 0.000 1.052 335 K CB 0.154 32.632 32.500 -0.036 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.504 110.270 108.800 -0.056 0.000 2.606 336 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 336 G C 0.169 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.538 44.510 45.100 -0.086 0.000 0.861 336 G HN 0.064 nan 8.290 nan 0.000 0.561 337 K N -0.413 119.891 120.400 -0.160 0.000 2.097 337 K HA -0.055 4.265 4.320 0.000 0.000 0.205 337 K C -0.148 176.129 176.600 -0.538 0.000 1.050 337 K CA 1.221 57.267 56.287 -0.402 0.000 0.938 337 K CB -0.020 32.116 32.500 -0.607 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.477 119.814 120.300 -0.015 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.114 173.788 175.900 0.003 0.000 0.991 338 Y CA -2.166 55.934 58.100 0.002 0.000 1.121 338 Y CB 1.041 39.505 38.460 0.007 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.472 177.300 0.083 0.000 1.157 339 P CA 1.553 64.693 63.100 0.068 0.000 0.863 339 P CB 0.508 32.231 31.700 0.038 0.000 0.787 340 N N -0.139 118.613 118.700 0.087 0.000 2.120 340 N HA -0.148 4.592 4.740 0.000 0.000 0.188 340 N C 1.621 177.190 175.510 0.098 0.000 1.024 340 N CA 1.294 54.393 53.050 0.081 0.000 0.852 340 N CB -0.672 37.857 38.487 0.071 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.697 120.978 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.994 178.697 176.600 0.170 0.000 0.988 341 E CA 0.308 56.796 56.400 0.147 0.000 0.804 341 E CB -0.421 29.367 29.700 0.148 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.004 120.000 119.914 0.135 0.000 2.343 342 V HA -0.218 3.902 4.120 0.000 0.000 0.247 342 V C 2.001 178.163 176.094 0.114 0.000 1.051 342 V CA 1.416 63.779 62.300 0.105 0.000 1.036 342 V CB -0.095 31.760 31.823 0.053 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.320 119.649 119.914 0.091 0.000 2.343 343 V HA -0.315 3.805 4.120 0.000 0.000 0.247 343 V C 2.448 178.588 176.094 0.076 0.000 1.051 343 V CA 2.468 64.813 62.300 0.076 0.000 1.036 343 V CB -0.709 31.152 31.823 0.063 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.545 118.301 119.800 0.076 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.182 178.193 176.000 0.019 0.000 0.977 344 Q CA 2.030 57.854 55.803 0.035 0.000 0.850 344 Q CB -0.230 28.516 28.738 0.014 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.127 120.427 120.300 -0.001 0.000 2.181 345 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 345 Y C 2.266 178.159 175.900 -0.011 0.000 1.146 345 Y CA 1.538 59.632 58.100 -0.010 0.000 1.164 345 Y CB -0.044 38.405 38.460 -0.018 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.023 118.676 119.600 0.165 0.000 2.117 346 M HA -0.198 4.282 4.480 0.000 0.000 0.262 346 M C 2.287 178.614 176.300 0.045 0.000 1.065 346 M CA 1.850 57.203 55.300 0.088 0.000 1.114 346 M CB -0.147 32.490 32.600 0.061 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.293 123.134 122.820 0.035 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.718 177.584 -0.008 0.000 1.181 347 A CA 1.927 53.971 52.037 0.012 0.000 0.623 347 A CB -0.774 18.235 19.000 0.016 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.268 120.500 -0.022 0.000 2.081 348 R HA -0.072 4.268 4.340 0.000 0.000 0.235 348 R C 1.894 178.178 176.300 -0.026 0.000 1.131 348 R CA 1.761 57.833 56.100 -0.047 0.000 0.960 348 R CB -0.407 29.820 30.300 -0.123 0.000 0.856 348 R HN 0.532 nan 8.270 nan 0.000 0.436 349 I N 0.191 120.763 120.570 0.003 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.457 178.548 176.117 -0.043 0.000 1.115 349 I CA 0.918 62.219 61.300 0.001 0.000 1.392 349 I CB -0.271 37.747 38.000 0.031 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.100 119.375 119.300 -0.042 0.000 2.429 350 C HA -0.130 4.330 4.460 0.000 0.000 0.277 350 C C 2.681 177.631 174.990 -0.067 0.000 1.262 350 C CA 0.375 59.354 59.018 -0.065 0.000 1.733 350 C CB -0.827 26.889 27.740 -0.041 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.279 122.472 121.223 -0.051 0.000 2.056 351 L HA -0.076 4.264 4.340 0.000 0.000 0.207 351 L C 2.473 179.322 176.870 -0.035 0.000 1.078 351 L CA 1.983 56.789 54.840 -0.057 0.000 0.749 351 L CB -1.085 40.948 42.059 -0.043 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.344 119.845 120.200 -0.019 0.000 2.077 352 E HA -0.159 4.191 4.350 0.000 0.000 0.193 352 E C 2.141 178.762 176.600 0.035 0.000 0.989 352 E CA 1.498 57.906 56.400 0.012 0.000 0.800 352 E CB -0.281 29.428 29.700 0.016 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.463 123.266 122.820 -0.028 0.000 1.972 353 A HA -0.228 4.092 4.320 0.000 0.000 0.219 353 A C 2.212 179.857 177.584 0.102 0.000 1.169 353 A CA 1.683 53.679 52.037 -0.068 0.000 0.635 353 A CB -0.644 18.064 19.000 -0.487 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.132 119.685 119.800 0.028 0.000 2.124 354 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 354 Q C 2.175 178.229 176.000 0.090 0.000 0.977 354 Q CA 1.704 57.532 55.803 0.042 0.000 0.850 354 Q CB -0.107 28.590 28.738 -0.069 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.366 116.118 115.700 0.086 0.000 2.368 355 S HA -0.138 4.332 4.470 0.000 0.000 0.225 355 S C 1.921 176.625 174.600 0.173 0.000 1.030 355 S CA 1.048 59.312 58.200 0.108 0.000 0.999 355 S CB -0.253 62.999 63.200 0.087 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.580 123.541 122.820 0.235 0.000 2.121 356 A HA 0.165 4.485 4.320 0.000 0.000 0.218 356 A C 0.878 178.667 177.584 0.342 0.000 1.154 356 A CA 0.336 52.543 52.037 0.283 0.000 0.679 356 A CB -0.395 18.807 19.000 0.336 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.795 122.229 121.223 0.351 0.000 2.455 357 L HA 0.156 4.496 4.340 0.000 0.000 0.272 357 L C 0.073 177.090 176.870 0.245 0.000 1.174 357 L CA -0.018 55.017 54.840 0.325 0.000 0.869 357 L CB 0.200 42.457 42.059 0.329 0.000 1.130 357 L HN 0.223 nan 8.230 nan 0.000 0.474 358 N N 3.091 121.870 118.700 0.132 0.000 2.602 358 N HA 0.073 4.813 4.740 0.000 0.000 0.238 358 N C 0.604 176.244 175.510 0.216 0.000 1.084 358 N CA 0.003 53.088 53.050 0.058 0.000 0.952 358 N CB 0.596 38.913 38.487 -0.285 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.204 121.582 120.200 0.296 0.000 2.153 359 E HA -0.197 4.153 4.350 0.000 0.000 0.194 359 E C 0.841 177.666 176.600 0.376 0.000 0.988 359 E CA 1.100 57.719 56.400 0.364 0.000 0.811 359 E CB -0.063 29.859 29.700 0.370 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.352 120.725 120.300 0.123 0.000 2.163 360 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 360 Y C 2.061 177.959 175.900 -0.003 0.000 1.136 360 Y CA 1.110 59.118 58.100 -0.153 0.000 1.147 360 Y CB -0.285 38.031 38.460 -0.240 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.233 119.685 119.914 0.007 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.237 178.308 176.094 -0.039 0.000 1.051 361 V CA 2.100 64.344 62.300 -0.093 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.087 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.506 119.417 119.950 -0.045 0.000 2.126 362 F HA -0.270 4.257 4.527 0.000 0.000 0.299 362 F C 2.216 178.038 175.800 0.036 0.000 1.096 362 F CA 1.911 59.913 58.000 0.003 0.000 1.255 362 F CB -0.176 38.862 39.000 0.065 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.536 121.559 119.950 0.121 0.000 2.102 363 F HA -0.242 4.285 4.527 0.000 0.000 0.298 363 F C 2.163 177.958 175.800 -0.007 0.000 1.105 363 F CA 1.778 59.812 58.000 0.057 0.000 1.239 363 F CB -1.070 37.919 39.000 -0.018 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.328 118.729 118.700 -0.498 0.000 2.166 364 N HA -0.145 4.595 4.740 0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.574 54.292 53.050 -0.554 0.000 0.856 364 N CB -0.619 37.559 38.487 -0.514 0.000 0.993 364 N HN 0.301 nan 8.380 nan 0.000 0.426 365 S N 1.200 116.805 115.700 -0.159 0.000 2.368 365 S HA -0.004 4.466 4.470 0.000 0.000 0.225 365 S C 2.138 176.706 174.600 -0.054 0.000 1.030 365 S CA 0.595 58.735 58.200 -0.101 0.000 0.999 365 S CB -0.149 62.989 63.200 -0.103 0.000 0.844 365 S HN 0.227 nan 8.310 nan 0.000 0.459 366 I N 1.524 122.097 120.570 0.006 0.000 2.226 366 I HA -0.189 3.981 4.170 0.000 0.000 0.245 366 I C 2.474 178.592 176.117 0.001 0.000 1.100 366 I CA 1.192 62.497 61.300 0.008 0.000 1.374 366 I CB -0.164 37.837 38.000 0.001 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.114 121.516 120.400 0.004 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.017 178.602 176.600 -0.025 0.000 1.049 367 K CA 1.315 57.625 56.287 0.038 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.226 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.484 120.838 120.400 -0.075 0.000 2.209 368 K HA -0.124 4.196 4.320 0.000 0.000 0.204 368 K C 1.931 178.514 176.600 -0.029 0.000 1.048 368 K CA 0.979 57.229 56.287 -0.061 0.000 0.940 368 K CB -0.084 32.370 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.309 122.524 121.223 -0.014 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.575 177.462 176.870 0.029 0.000 1.137 369 L CA 0.176 55.017 54.840 0.001 0.000 0.863 369 L CB -0.034 42.022 42.059 -0.005 0.000 0.985 369 L HN 0.064 nan 8.230 nan 0.000 0.451 370 Q N 0.002 119.829 119.800 0.045 0.000 2.293 370 Q HA 0.104 4.444 4.340 0.000 0.000 0.251 370 Q C -0.424 175.625 176.000 0.081 0.000 0.930 370 Q CA -0.145 55.706 55.803 0.080 0.000 0.893 370 Q CB 0.857 29.665 28.738 0.116 0.000 1.215 370 Q HN 0.216 nan 8.270 nan 0.000 0.425 371 H N 1.445 120.521 119.070 0.011 0.000 2.683 371 H HA 0.282 4.838 4.556 0.000 0.000 0.339 371 H C -0.860 174.469 175.328 0.002 0.000 1.081 371 H CA -0.330 55.719 56.048 0.002 0.000 1.432 371 H CB 0.434 30.195 29.762 -0.001 0.000 1.462 371 H HN 0.306 nan 8.280 nan 0.000 0.557 372 I N 7.798 127.971 120.570 -0.661 0.000 2.377 372 I HA 0.256 4.426 4.170 0.000 0.000 0.293 372 I C -1.817 173.889 176.117 -0.686 0.000 0.987 372 I CA -3.021 57.977 61.300 -0.502 0.000 1.185 372 I CB 1.021 38.878 38.000 -0.239 0.000 1.341 372 I HN 0.751 nan 8.210 nan 0.000 0.455 373 P HA 0.470 nan 4.420 nan 0.000 0.289 373 P C -0.306 176.971 177.300 -0.039 0.000 1.299 373 P CA -0.318 62.688 63.100 -0.155 0.000 0.766 373 P CB 1.364 33.032 31.700 -0.053 0.000 1.226 374 M N -1.056 118.557 119.600 0.023 0.000 2.875 374 M HA 0.229 4.709 4.480 0.000 0.000 0.174 374 M C 0.272 176.593 176.300 0.036 0.000 2.056 374 M CA -0.002 55.349 55.300 0.086 0.000 1.413 374 M CB -0.043 32.603 32.600 0.077 0.000 1.229 374 M HN 0.472 nan 8.290 nan 0.000 0.612 375 S N -0.342 115.360 115.700 0.004 0.000 2.542 375 S HA 0.691 5.161 4.470 0.000 0.000 0.276 375 S C 0.061 174.629 174.600 -0.054 0.000 1.148 375 S CA -0.301 57.872 58.200 -0.045 0.000 0.886 375 S CB 1.580 64.743 63.200 -0.061 0.000 1.109 375 S HN 0.481 nan 8.310 nan 0.000 0.458 376 A N 2.370 125.135 122.820 -0.092 0.000 1.892 376 A HA -0.158 4.162 4.320 0.000 0.000 0.218 376 A C 1.874 179.466 177.584 0.013 0.000 1.188 376 A CA 2.347 54.363 52.037 -0.035 0.000 0.631 376 A CB -1.265 17.729 19.000 -0.011 0.000 0.822 376 A HN 1.027 nan 8.150 nan 0.000 0.447 377 D N -0.259 120.135 120.400 -0.011 0.000 2.144 377 D HA -0.220 4.420 4.640 0.000 0.000 0.199 377 D C 1.711 178.037 176.300 0.044 0.000 0.984 377 D CA 1.504 55.554 54.000 0.083 0.000 0.834 377 D CB -0.772 40.106 40.800 0.130 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.913 121.128 120.200 0.026 0.000 2.077 378 E HA -0.102 4.248 4.350 0.000 0.000 0.193 378 E C 2.142 178.729 176.600 -0.022 0.000 0.989 378 E CA 1.261 57.690 56.400 0.048 0.000 0.800 378 E CB -0.173 29.577 29.700 0.085 0.000 0.746 378 E HN 0.293 nan 8.360 nan 0.000 0.452 379 A N 0.236 123.039 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.191 4.320 0.000 0.000 0.218 379 A C 2.401 179.945 177.584 -0.067 0.000 1.175 379 A CA 1.347 53.349 52.037 -0.058 0.000 0.628 379 A CB -0.624 18.356 19.000 -0.034 0.000 0.814 379 A HN 0.235 nan 8.150 nan 0.000 0.444 380 V N -0.812 119.082 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.059 0.000 1.049 380 V CA 2.155 64.434 62.300 -0.034 0.000 1.024 380 V CB -0.879 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.458 118.808 119.300 -0.057 0.000 2.446 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.189 0.000 1.275 381 C CA 1.429 60.407 59.018 -0.067 0.000 1.727 381 C CB -0.982 26.776 27.740 0.029 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.593 117.043 115.700 -0.415 0.000 2.356 382 S HA -0.175 4.295 4.470 0.000 0.000 0.223 382 S C 2.084 176.624 174.600 -0.100 0.000 1.032 382 S CA 2.439 60.299 58.200 -0.567 0.000 1.005 382 S CB -0.665 62.065 63.200 -0.783 0.000 0.867 382 S HN 0.723 nan 8.310 nan 0.000 0.449 383 S N 1.673 117.326 115.700 -0.078 0.000 2.399 383 S HA 0.083 4.553 4.470 0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.203 59.401 58.200 -0.002 0.000 0.983 383 S CB -0.987 62.201 63.200 -0.021 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.248 124.031 122.820 -0.061 0.000 1.933 384 A HA 0.080 4.400 4.320 0.000 0.000 0.218 384 A C 2.407 179.934 177.584 -0.094 0.000 1.175 384 A CA 1.626 53.619 52.037 -0.073 0.000 0.628 384 A CB -1.082 17.871 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.230 121.065 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.851 4.120 0.000 0.000 0.248 385 V C 2.475 178.431 176.094 -0.230 0.000 1.055 385 V CA 2.069 64.220 62.300 -0.248 0.000 1.049 385 V CB -0.990 30.610 31.823 -0.371 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.014 118.671 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.945 177.535 175.510 0.133 0.000 1.019 386 N CA 1.714 54.879 53.050 0.190 0.000 0.856 386 N CB 0.036 38.726 38.487 0.338 0.000 0.993 386 N HN 0.427 nan 8.380 nan 0.000 0.426 387 S N 0.051 115.768 115.700 0.028 0.000 2.382 387 S HA -0.063 4.407 4.470 0.000 0.000 0.228 387 S C 2.063 176.637 174.600 -0.043 0.000 1.027 387 S CA 0.768 58.957 58.200 -0.018 0.000 0.991 387 S CB -0.108 63.056 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.387 120.246 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.884 177.890 176.094 -0.145 0.000 1.049 388 V CA 1.673 63.876 62.300 -0.161 0.000 1.024 388 V CB -0.835 30.813 31.823 -0.292 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.599 120.888 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 389 Y C 2.578 178.493 175.900 0.025 0.000 1.146 389 Y CA 1.695 59.816 58.100 0.035 0.000 1.164 389 Y CB -0.367 38.188 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.761 119.541 120.200 0.169 0.000 2.110 390 E HA -0.167 4.183 4.350 0.000 0.000 0.193 390 E C 1.984 178.614 176.600 0.050 0.000 0.988 390 E CA 1.832 58.289 56.400 0.095 0.000 0.804 390 E CB -0.118 29.625 29.700 0.071 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.282 112.286 114.554 0.022 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.561 175.346 174.700 0.141 0.000 1.100 391 T CA -0.097 62.030 62.100 0.046 0.000 1.038 391 T CB 0.041 68.846 68.868 -0.105 0.000 0.962 391 T HN -0.002 nan 8.240 nan 0.000 0.516 392 K N 0.951 121.398 120.400 0.079 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.178 176.819 176.600 0.067 0.000 1.043 392 K CA 0.037 56.359 56.287 0.058 0.000 0.758 392 K CB -2.040 30.500 32.500 0.067 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.170 124.021 122.820 0.051 0.000 2.477 393 A HA 0.065 4.385 4.320 0.000 0.000 0.246 393 A C 1.024 178.599 177.584 -0.015 0.000 1.078 393 A CA 0.135 52.209 52.037 0.063 0.000 0.770 393 A CB 0.323 19.343 19.000 0.033 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.792 121.193 120.400 0.002 0.000 2.374 394 K HA 0.382 4.702 4.320 0.000 0.000 0.196 394 K C 0.294 176.856 176.600 -0.063 0.000 1.023 394 K CA 0.935 57.205 56.287 -0.028 0.000 1.103 394 K CB 0.279 32.782 32.500 0.005 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.670 122.820 -0.050 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.731 175.823 177.584 -0.050 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.064 0.000 0.674 395 A CB 1.526 20.542 19.000 0.026 0.000 1.277 395 A HN 0.102 nan 8.150 nan 0.000 0.419 396 M N 0.758 120.327 119.600 -0.052 0.000 2.446 396 M HA 0.604 5.084 4.480 0.000 0.000 0.294 396 M C -1.854 174.442 176.300 -0.005 0.000 1.158 396 M CA -0.590 54.685 55.300 -0.041 0.000 0.899 396 M CB 2.458 35.013 32.600 -0.075 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.904 123.822 119.914 0.007 0.000 2.588 397 V HA 0.729 4.849 4.120 0.000 0.000 0.304 397 V C -0.947 175.160 176.094 0.022 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.969 33.818 31.823 0.043 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.016 123.941 119.914 0.018 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.876 175.232 176.094 0.024 0.000 1.072 398 V CA -0.986 61.330 62.300 0.028 0.000 0.937 398 V CB 1.978 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.891 124.138 121.223 0.040 0.000 2.257 399 L HA 0.698 5.038 4.340 0.000 0.000 0.290 399 L C 0.315 177.198 176.870 0.021 0.000 1.044 399 L CA 0.608 55.454 54.840 0.010 0.000 0.810 399 L CB 1.114 43.170 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.620 118.331 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.445 175.067 174.600 0.038 0.000 1.137 400 S CA -0.705 57.513 58.200 0.031 0.000 0.992 400 S CB 0.708 63.930 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.250 120.974 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.907 177.449 175.510 0.054 0.000 1.024 401 N CA 1.581 54.663 53.050 0.054 0.000 0.869 401 N CB -0.720 37.797 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.067 112.514 114.554 0.045 0.000 2.995 402 T HA 0.136 4.486 4.350 0.000 0.000 0.269 402 T C 1.555 176.279 174.700 0.040 0.000 1.091 402 T CA 1.497 63.622 62.100 0.041 0.000 1.128 402 T CB -0.147 68.744 68.868 0.038 0.000 0.891 402 T HN 0.371 nan 8.240 nan 0.000 0.492 403 G N 1.159 109.984 108.800 0.042 0.000 2.195 403 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 403 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 403 G C 0.985 175.909 174.900 0.040 0.000 0.984 403 G CA 0.534 45.657 45.100 0.039 0.000 0.633 403 G HN 0.574 nan 8.290 nan 0.000 0.525 404 R N 0.728 121.254 120.500 0.043 0.000 2.080 404 R HA -0.034 4.306 4.340 0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.054 0.000 1.137 404 R CA 2.186 58.314 56.100 0.046 0.000 0.943 404 R CB -0.422 29.907 30.300 0.048 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.167 115.901 115.700 0.058 0.000 2.370 405 S HA -0.175 4.295 4.470 0.000 0.000 0.226 405 S C 1.924 176.558 174.600 0.056 0.000 1.033 405 S CA 1.243 59.481 58.200 0.063 0.000 1.011 405 S CB -0.193 63.042 63.200 0.060 0.000 0.852 405 S HN 0.537 nan 8.310 nan 0.000 0.457 406 A N 1.774 124.621 122.820 0.045 0.000 1.902 406 A HA -0.101 4.219 4.320 0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.042 0.000 1.181 406 A CA 1.248 53.308 52.037 0.038 0.000 0.623 406 A CB -0.438 18.580 19.000 0.030 0.000 0.818 406 A HN 0.413 nan 8.150 nan 0.000 0.443 407 R N -1.311 119.214 120.500 0.042 0.000 2.096 407 R HA -0.084 4.256 4.340 0.000 0.000 0.235 407 R C 2.045 178.375 176.300 0.050 0.000 1.127 407 R CA 1.308 57.430 56.100 0.036 0.000 0.968 407 R CB -0.503 29.815 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.540 121.808 121.223 0.075 0.000 2.046 408 L HA -0.155 4.185 4.340 0.000 0.000 0.208 408 L C 2.098 179.089 176.870 0.203 0.000 1.077 408 L CA 1.522 56.438 54.840 0.127 0.000 0.747 408 L CB -0.250 41.883 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.473 119.529 119.914 0.146 0.000 2.358 409 V HA -0.249 3.871 4.120 0.000 0.000 0.246 409 V C 2.689 178.863 176.094 0.133 0.000 1.047 409 V CA 1.528 63.917 62.300 0.148 0.000 1.035 409 V CB -1.207 30.656 31.823 0.067 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.151 123.012 122.820 0.068 0.000 2.019 410 A HA -0.247 4.073 4.320 0.000 0.000 0.219 410 A C 2.307 179.889 177.584 -0.005 0.000 1.164 410 A CA 1.955 54.008 52.037 0.026 0.000 0.644 410 A CB -0.520 18.487 19.000 0.012 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.899 120.400 -0.013 0.000 2.211 411 K HA -0.176 4.144 4.320 0.000 0.000 0.204 411 K C 0.922 177.365 176.600 -0.262 0.000 1.047 411 K CA 1.576 57.772 56.287 -0.151 0.000 0.935 411 K CB -0.316 32.066 32.500 -0.196 0.000 0.728 411 K HN 0.528 nan 8.250 nan 0.000 0.452 412 Y N 1.138 121.481 120.300 0.071 0.000 2.461 412 Y HA 0.222 4.772 4.550 0.000 0.000 0.277 412 Y C -0.186 175.799 175.900 0.142 0.000 1.182 412 Y CA -0.174 58.036 58.100 0.184 0.000 1.276 412 Y CB 0.422 39.034 38.460 0.254 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.424 120.125 120.500 0.083 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.981 173.400 176.300 0.135 0.000 0.912 413 R CA 0.187 56.308 56.100 0.035 0.000 0.633 413 R CB -2.071 28.157 30.300 -0.120 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.011 nan 4.420 nan 0.000 0.272 414 P C 0.419 177.673 177.300 -0.075 0.000 1.240 414 P CA -0.156 62.865 63.100 -0.132 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.185 0.000 0.978 415 N N 0.055 118.594 118.700 -0.268 0.000 2.295 415 N HA 0.060 4.800 4.740 0.000 0.000 0.221 415 N C -0.215 175.303 175.510 0.013 0.000 1.129 415 N CA -0.454 52.584 53.050 -0.021 0.000 0.836 415 N CB -1.142 37.401 38.487 0.093 0.000 1.040 415 N HN 0.446 nan 8.380 nan 0.000 0.494 416 C N -2.705 116.539 119.300 -0.094 0.000 3.171 416 C HA 0.751 5.211 4.460 0.000 0.000 0.308 416 C C -3.017 171.659 174.990 -0.523 0.000 1.334 416 C CA -1.958 56.903 59.018 -0.262 0.000 1.473 416 C CB 1.473 29.071 27.740 -0.236 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.236 177.300 -0.381 0.000 1.209 417 P CA 0.298 62.839 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.245 31.700 -1.260 0.000 0.876 418 I N 1.932 122.375 120.570 -0.211 0.000 2.378 418 I HA 0.262 4.432 4.170 0.000 0.000 0.291 418 I C -0.491 175.610 176.117 -0.026 0.000 0.992 418 I CA -0.782 60.464 61.300 -0.090 0.000 1.154 418 I CB 1.743 39.713 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.815 125.732 119.914 0.006 0.000 2.378 419 V HA 0.244 4.364 4.120 0.000 0.000 0.288 419 V C -0.314 175.771 176.094 -0.016 0.000 1.016 419 V CA -0.639 61.674 62.300 0.021 0.000 0.840 419 V CB 1.516 33.408 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.630 125.903 119.300 -0.045 0.000 2.330 420 C HA 0.762 5.222 4.460 0.000 0.000 0.344 420 C C 0.016 174.976 174.990 -0.051 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.428 28.161 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.368 126.262 119.914 -0.034 0.000 2.357 421 V HA 0.558 4.678 4.120 0.000 0.000 0.284 421 V C 0.415 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.526 33.305 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.133 116.714 114.554 0.045 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.836 175.632 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.096 0.000 0.995 422 T CB 1.738 70.675 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.313 115.965 114.554 0.163 0.000 3.122 423 T HA 0.395 4.745 4.350 0.000 0.000 0.250 423 T C 0.504 175.441 174.700 0.395 0.000 1.067 423 T CA -0.228 61.996 62.100 0.207 0.000 0.966 423 T CB -0.024 68.946 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.222 120.930 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.826 177.201 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.214 31.585 30.300 0.118 0.000 1.171 424 R HN 0.057 nan 8.270 nan 0.000 0.445 425 L N 1.647 122.795 121.223 -0.124 0.000 2.083 425 L HA -0.218 4.122 4.340 0.000 0.000 0.209 425 L C 2.198 179.000 176.870 -0.112 0.000 1.083 425 L CA 1.498 56.172 54.840 -0.275 0.000 0.752 425 L CB -0.053 41.722 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.655 119.103 119.800 -0.069 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.011 0.000 0.976 426 Q CA 2.038 57.817 55.803 -0.040 0.000 0.858 426 Q CB 0.060 28.780 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.303 114.259 114.554 0.013 0.000 2.788 427 T HA -0.169 4.181 4.350 0.000 0.000 0.268 427 T C 1.841 176.557 174.700 0.027 0.000 1.044 427 T CA 1.299 63.417 62.100 0.031 0.000 1.139 427 T CB -0.389 68.512 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.398 120.712 119.300 0.024 0.000 2.429 428 C HA -0.018 4.442 4.460 0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.374 59.403 59.018 0.018 0.000 1.733 428 C CB -1.005 26.743 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.544 121.039 120.500 -0.007 0.000 2.075 429 R HA -0.133 4.207 4.340 0.000 0.000 0.232 429 R C 2.297 178.604 176.300 0.010 0.000 1.126 429 R CA 1.208 57.306 56.100 -0.004 0.000 0.963 429 R CB -0.424 29.863 30.300 -0.022 0.000 0.858 429 R HN 0.658 nan 8.270 nan 0.000 0.435 430 Q N 0.613 120.419 119.800 0.010 0.000 2.170 430 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 430 Q C 1.968 177.988 176.000 0.033 0.000 0.976 430 Q CA 0.961 56.776 55.803 0.021 0.000 0.858 430 Q CB 0.012 28.760 28.738 0.017 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.773 122.014 121.223 0.031 0.000 2.622 431 L HA -0.074 4.266 4.340 0.000 0.000 0.233 431 L C 1.092 177.986 176.870 0.040 0.000 1.156 431 L CA 0.015 54.875 54.840 0.034 0.000 0.866 431 L CB -0.197 41.879 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.676 119.401 118.700 0.043 0.000 2.512 432 N HA -0.083 4.657 4.740 0.000 0.000 0.183 432 N C 1.556 177.103 175.510 0.062 0.000 1.073 432 N CA 0.797 53.878 53.050 0.052 0.000 0.911 432 N CB 0.005 38.521 38.487 0.049 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.026 116.583 120.570 0.064 0.000 3.956 433 I HA 0.241 4.411 4.170 0.000 0.000 0.333 433 I C -0.322 175.823 176.117 0.047 0.000 1.302 433 I CA 0.056 61.396 61.300 0.067 0.000 1.122 433 I CB 0.079 38.134 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.091 117.670 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 0.000 0.000 0.284 434 T C -0.123 174.596 174.700 0.030 0.000 0.973 434 T CA -0.422 61.696 62.100 0.029 0.000 0.996 434 T CB 1.299 70.183 68.868 0.027 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.859 121.670 119.800 0.019 0.000 2.392 435 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 435 Q C 1.087 177.110 176.000 0.039 0.000 1.003 435 Q CA 0.419 56.237 55.803 0.024 0.000 0.888 435 Q CB -0.135 28.605 28.738 0.002 0.000 1.260 435 Q HN 0.841 nan 8.270 nan 0.000 0.435 436 G N 0.355 109.201 108.800 0.077 0.000 2.153 436 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 436 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 436 G C -0.369 174.572 174.900 0.068 0.000 0.994 436 G CA 0.102 45.275 45.100 0.121 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.147 119.804 119.914 0.061 0.000 2.656 437 V HA 0.655 4.775 4.120 0.000 0.000 0.307 437 V C -0.060 176.067 176.094 0.056 0.000 1.051 437 V CA -0.782 61.541 62.300 0.038 0.000 0.893 437 V CB 2.006 33.845 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.766 121.993 120.200 0.046 0.000 2.222 438 E HA 0.615 4.965 4.350 0.000 0.000 0.267 438 E C -1.155 175.392 176.600 -0.088 0.000 0.884 438 E CA -0.482 55.941 56.400 0.039 0.000 0.764 438 E CB 2.256 32.065 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.260 116.890 115.700 -0.116 0.000 2.509 439 S HA 0.467 4.937 4.470 0.000 0.000 0.297 439 S C -0.623 173.827 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.135 0.000 1.074 439 S CB 1.451 64.633 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.819 123.603 119.914 -0.217 0.000 2.409 440 V HA 0.406 4.526 4.120 0.000 0.000 0.291 440 V C -0.622 175.507 176.094 0.057 0.000 1.020 440 V CA -0.785 61.422 62.300 -0.156 0.000 0.848 440 V CB 0.968 32.656 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.067 126.009 119.950 -0.014 0.000 2.427 441 F HA 0.592 5.119 4.527 0.000 0.000 0.352 441 F C -0.723 175.144 175.800 0.111 0.000 1.100 441 F CA -1.060 56.964 58.000 0.041 0.000 1.191 441 F CB 0.766 39.775 39.000 0.015 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.455 125.906 119.950 -0.831 0.000 2.460 442 F HA 0.278 4.805 4.527 0.000 0.000 0.341 442 F C -0.629 174.567 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.692 0.000 0.962 442 F CB 0.544 39.357 39.000 -0.310 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.081 124.768 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.917 176.921 176.300 -0.494 0.000 1.229 443 D CA 0.375 53.941 54.000 -0.724 0.000 0.895 443 D CB 1.618 42.190 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.056 126.771 122.820 -0.176 0.000 1.933 444 A HA -0.195 4.125 4.320 0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.313 53.339 52.037 -0.018 0.000 0.628 444 A CB -0.098 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.475 119.869 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.692 55.632 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.571 40.800 -0.035 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.163 120.471 120.400 -0.154 0.000 2.026 446 K HA 0.032 4.352 4.320 0.000 0.000 0.208 446 K C 1.608 178.075 176.600 -0.221 0.000 1.048 446 K CA 0.977 57.162 56.287 -0.170 0.000 0.929 446 K CB -0.106 32.290 32.500 -0.174 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.559 120.470 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.549 177.311 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.174 41.840 42.059 -0.655 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.449 108.260 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.519 44.517 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.635 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.704 177.085 175.328 0.088 0.000 1.016 449 H CA 1.572 57.675 56.048 0.093 0.000 1.270 449 H CB -0.052 29.740 29.762 0.049 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.162 121.701 120.400 0.232 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.836 54.000 0.145 0.000 0.656 450 D CB -0.621 40.216 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.996 119.231 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 0.000 0.000 0.195 451 E C 2.104 178.701 176.600 -0.005 0.000 0.990 451 E CA 1.238 57.644 56.400 0.008 0.000 0.821 451 E CB -0.346 29.360 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.863 109.642 108.800 -0.035 0.000 2.880 452 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 452 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 452 G C 0.641 175.520 174.900 -0.035 0.000 1.157 452 G CA 0.246 45.349 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.943 119.362 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.320 0.000 1.324 453 K CA 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.918 32.500 -0.549 0.000 1.294 453 K HN 0.611 nan 8.250 nan 0.000 0.464 454 E N -0.043 119.992 120.200 -0.276 0.000 2.110 454 E HA -0.210 4.140 4.350 0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.619 57.856 56.400 -0.271 0.000 0.804 454 E CB -0.292 29.229 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.737 119.742 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 0.000 0.000 0.301 455 H C 2.275 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.269 57.271 56.048 -0.077 0.000 1.334 455 H CB 0.045 29.840 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.521 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.313 178.491 176.300 -0.203 0.000 1.131 456 R CA 1.270 57.065 56.100 -0.509 0.000 0.960 456 R CB -0.298 29.638 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.893 120.704 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.869 4.120 0.000 0.000 0.247 457 V C 2.409 178.495 176.094 -0.013 0.000 1.051 457 V CA 1.967 64.222 62.300 -0.075 0.000 1.036 457 V CB -0.657 31.123 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.074 122.746 122.820 -0.001 0.000 1.933 458 A HA -0.101 4.219 4.320 0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.074 0.000 1.175 458 A CA 2.028 54.092 52.037 0.045 0.000 0.628 458 A CB -0.717 18.325 19.000 0.070 0.000 0.814 458 A HN 0.564 nan 8.150 nan 0.000 0.444 459 A N -0.463 122.408 122.820 0.085 0.000 1.902 459 A HA 0.137 4.457 4.320 0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.120 0.000 1.181 459 A CA 1.902 54.010 52.037 0.118 0.000 0.623 459 A CB -1.375 17.719 19.000 0.157 0.000 0.818 459 A HN 0.712 nan 8.150 nan 0.000 0.443 460 G N -0.679 108.166 108.800 0.074 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.152 0.000 1.158 460 G CA 1.180 46.336 45.100 0.095 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.801 120.778 119.914 0.105 0.000 2.343 461 V HA -0.147 3.973 4.120 0.000 0.000 0.247 461 V C 2.720 178.873 176.094 0.099 0.000 1.051 461 V CA 2.332 64.690 62.300 0.096 0.000 1.036 461 V CB -0.144 31.717 31.823 0.064 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.194 120.455 120.200 0.103 0.000 2.077 462 E HA -0.259 4.091 4.350 0.000 0.000 0.193 462 E C 1.916 178.569 176.600 0.089 0.000 0.989 462 E CA 1.684 58.133 56.400 0.081 0.000 0.800 462 E CB -0.535 29.216 29.700 0.085 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.530 120.487 119.950 0.011 0.000 2.134 463 F HA -0.115 4.412 4.527 0.000 0.000 0.299 463 F C 2.035 177.815 175.800 -0.033 0.000 1.097 463 F CA 1.756 59.756 58.000 0.000 0.000 1.264 463 F CB -0.524 38.494 39.000 0.031 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.253 123.147 122.820 0.123 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.141 0.000 1.175 464 A CA 1.697 53.752 52.037 0.030 0.000 0.628 464 A CB -0.666 18.439 19.000 0.175 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.012 120.359 120.400 -0.090 0.000 2.057 465 K HA -0.134 4.186 4.320 0.000 0.000 0.207 465 K C 2.529 179.016 176.600 -0.187 0.000 1.049 465 K CA 1.571 57.795 56.287 -0.105 0.000 0.931 465 K CB -0.215 32.255 32.500 -0.050 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.141 116.702 115.700 -0.233 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.654 176.019 174.600 -0.391 0.000 1.027 466 S CA 1.074 59.111 58.200 -0.271 0.000 0.991 466 S CB -0.022 63.039 63.200 -0.231 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.563 120.581 120.400 -0.637 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.400 177.599 176.600 -0.669 0.000 1.024 467 K CA 0.637 56.473 56.287 -0.751 0.000 1.077 467 K CB -0.131 31.668 32.500 -1.169 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.276 109.796 108.800 -0.467 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.584 175.419 174.900 -0.108 0.000 0.977 468 G CA 0.253 45.207 45.100 -0.242 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.018 120.240 120.300 -0.070 0.000 2.224 469 Y HA 0.232 4.782 4.550 0.000 0.000 0.289 469 Y C 1.957 177.829 175.900 -0.046 0.000 1.146 469 Y CA 0.881 58.947 58.100 -0.057 0.000 1.182 469 Y CB -0.678 37.734 38.460 -0.080 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.477 118.482 119.914 0.075 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.899 175.190 176.094 -0.009 0.000 1.084 470 V CA -1.228 61.090 62.300 0.030 0.000 0.963 470 V CB 2.069 33.912 31.823 0.034 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.768 120.557 119.800 -0.018 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.539 175.440 176.000 -0.035 0.000 1.083 471 Q CA -0.894 54.892 55.803 -0.028 0.000 0.792 471 Q CB 1.455 30.175 28.738 -0.030 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.227 113.306 114.554 -0.035 0.000 2.940 472 T HA 0.389 4.739 4.350 0.000 0.000 0.309 472 T C 1.120 175.783 174.700 -0.062 0.000 1.056 472 T CA 0.302 62.379 62.100 -0.039 0.000 1.137 472 T CB 0.511 69.362 68.868 -0.029 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.751 110.503 108.800 -0.080 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.162 174.593 174.900 -0.241 0.000 0.984 473 G CA -0.053 44.966 45.100 -0.135 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.093 120.197 120.400 -0.183 0.000 2.344 474 D HA 0.521 5.161 4.640 0.000 0.000 0.244 474 D C 0.154 176.345 176.300 -0.182 0.000 1.134 474 D CA 0.050 53.925 54.000 -0.209 0.000 0.930 474 D CB 0.376 41.128 40.800 -0.080 0.000 1.175 474 D HN 0.133 nan 8.370 nan 0.000 0.437 475 Y N 0.082 120.377 120.300 -0.010 0.000 2.308 475 Y HA 0.296 4.846 4.550 0.000 0.000 0.329 475 Y C 0.449 176.338 175.900 -0.019 0.000 1.111 475 Y CA -0.994 57.097 58.100 -0.015 0.000 1.179 475 Y CB 1.270 39.718 38.460 -0.021 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.255 123.654 119.300 0.165 0.000 2.396 476 C HA 0.801 5.261 4.460 0.000 0.000 0.321 476 C C -0.823 174.191 174.990 0.041 0.000 1.233 476 C CA -0.661 58.403 59.018 0.077 0.000 1.440 476 C CB -0.312 27.466 27.740 0.063 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.903 126.817 119.914 -0.000 0.000 2.407 477 V HA 0.530 4.650 4.120 0.000 0.000 0.278 477 V C -0.038 176.035 176.094 -0.034 0.000 1.037 477 V CA -0.187 62.091 62.300 -0.036 0.000 0.900 477 V CB 1.494 33.277 31.823 -0.067 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.655 126.541 119.914 -0.047 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.374 175.647 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.033 33.863 31.823 0.013 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.493 126.010 120.570 -0.090 0.000 2.447 479 I HA 0.711 4.881 4.170 0.000 0.000 0.287 479 I C -0.456 175.611 176.117 -0.082 0.000 1.023 479 I CA -0.246 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.652 39.617 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.880 122.918 119.070 -0.053 0.000 2.888 480 H HA 0.792 5.348 4.556 0.000 0.000 0.267 480 H C -0.971 174.302 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.467 30.184 29.762 -0.075 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.392 123.274 122.820 0.105 0.000 2.313 481 A HA 0.421 4.741 4.320 0.000 0.000 0.261 481 A C -0.126 177.491 177.584 0.055 0.000 1.090 481 A CA 0.159 52.186 52.037 -0.017 0.000 0.807 481 A CB -0.295 18.642 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.042 119.311 120.400 -0.079 0.000 2.440 482 D HA 0.126 4.766 4.640 0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.070 53.834 54.000 -0.160 0.000 1.055 482 D CB -0.092 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.965 118.095 119.070 -0.017 0.000 2.389 483 H HA -0.026 4.530 4.556 0.000 0.000 0.299 483 H C 1.767 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.344 57.376 56.048 -0.027 0.000 1.345 483 H CB -0.079 29.670 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.832 121.276 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.279 56.578 56.287 0.021 0.000 0.939 484 K CB 0.178 32.686 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.221 123.090 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 0.000 0.000 0.296 485 V C 0.021 176.011 176.094 -0.174 0.000 1.046 485 V CA 0.212 62.417 62.300 -0.159 0.000 1.066 485 V CB 1.118 32.758 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.704 123.014 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.344 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.091 0.000 0.798 486 K CB 1.730 34.209 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.569 110.363 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.674 174.900 0.201 0.000 0.991 487 G CA 0.815 45.972 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.658 117.649 120.300 0.013 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.330 175.578 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.675 39.142 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.277 124.162 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 0.000 0.000 0.314 489 A C -0.215 177.402 177.584 0.056 0.000 1.257 489 A CA -0.349 51.688 52.037 -0.001 0.000 0.871 489 A CB -0.495 18.524 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.631 120.281 118.700 -0.084 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.089 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.215 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.875 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.455 120.188 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.707 174.163 176.000 -0.216 0.000 1.078 491 Q CA -0.708 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.472 31.073 28.738 -0.229 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.331 116.778 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.467 173.138 174.700 -0.160 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.898 69.697 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.155 123.562 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.889 175.361 176.300 -0.084 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.109 0.000 0.891 493 R CB 1.952 32.196 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.946 125.465 120.570 -0.086 0.000 2.307 494 I HA 0.251 4.421 4.170 0.000 0.000 0.289 494 I C -0.655 175.445 176.117 -0.028 0.000 1.021 494 I CA -0.717 60.528 61.300 -0.091 0.000 1.224 494 I CB 0.599 38.478 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.766 127.010 121.223 0.035 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.154 0.000 1.014 495 L CA -0.899 53.988 54.840 0.078 0.000 0.815 495 L CB 0.941 43.031 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.167 124.479 121.223 0.149 0.000 2.349 496 L HA 0.587 4.927 4.340 0.000 0.000 0.275 496 L C -0.057 176.844 176.870 0.051 0.000 1.115 496 L CA -0.058 54.854 54.840 0.120 0.000 0.820 496 L CB 1.565 43.681 42.059 0.095 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.778 122.702 119.914 0.016 0.000 2.439 497 V HA 0.700 4.820 4.120 0.000 0.000 0.282 497 V C -0.277 175.814 176.094 -0.005 0.000 1.039 497 V CA -0.353 61.953 62.300 0.010 0.000 0.913 497 V CB 1.252 33.081 31.823 0.011 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.201 120.200 0.002 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 498 E CB 0.000 29.701 29.700 0.002 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440