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 2pk9_1_C DATA FIRST_RESID 7 DATA SEQUENCE FKQLEKLXXX XXATVYKGXX XXXXXXVALK EVKXXXXXGT PSTAIREISL DATA SEQUENCE MKELKHENIV RLYDVIHXXN KLTLVFEFMD NDLKKYMDSX XXXXXXXGLE DATA SEQUENCE LNLVKYFQWQ LLQGLAFCHE NKILHRDLKP QNLLINKRGQ LKLGDFGLAR DATA SEQUENCE AFGIPVNTFS SEVVTLWYRA PDVLMGSRTY STSIDIWSCG CILAEMITGK DATA SEQUENCE PLFPGTNDEE QLKLIFDIMG TPNESLWPSV TKLPKYNPNI QQRPPRDLRQ DATA SEQUENCE VLQPHTKEPL DGNLMDFLHG LLQLNPDMRL SAKQALHHPW FAEY 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.785 175.800 -0.025 0.000 0.967 7 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 7 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 8 K N 1.791 122.287 120.400 0.161 0.000 2.221 8 K HA 0.515 4.835 4.320 -0.000 0.000 0.258 8 K C -1.011 175.630 176.600 0.068 0.000 0.944 8 K CA -0.679 55.654 56.287 0.078 0.000 0.823 8 K CB 1.940 34.463 32.500 0.038 0.000 1.113 8 K HN 0.807 nan 8.250 nan 0.000 0.431 9 Q N 4.055 123.877 119.800 0.037 0.000 2.286 9 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 9 Q C -0.422 175.610 176.000 0.054 0.000 0.941 9 Q CA -0.309 55.513 55.803 0.032 0.000 0.912 9 Q CB 0.778 29.497 28.738 -0.032 0.000 1.192 9 Q HN 0.551 nan 8.270 nan 0.000 0.410 10 L N 1.337 122.607 121.223 0.078 0.000 2.777 10 L HA 0.421 4.761 4.340 -0.000 0.000 0.241 10 L C 0.743 177.681 176.870 0.114 0.000 1.854 10 L CA -0.848 54.030 54.840 0.064 0.000 2.070 10 L CB -0.138 41.926 42.059 0.008 0.000 2.441 10 L HN 0.740 nan 8.230 nan 0.000 0.587 11 E N 1.185 121.428 120.200 0.071 0.000 2.416 11 E HA -0.041 4.309 4.350 -0.000 0.000 0.254 11 E C -0.667 175.966 176.600 0.057 0.000 1.241 11 E CA -0.325 56.114 56.400 0.065 0.000 0.969 11 E CB 0.541 30.263 29.700 0.038 0.000 0.999 11 E HN 0.299 nan 8.360 nan 0.000 0.481 12 K N 1.172 121.549 120.400 -0.038 0.000 2.127 12 K HA 0.158 4.478 4.320 -0.000 0.000 0.261 12 K C -0.089 176.471 176.600 -0.067 0.000 1.129 12 K CA -0.286 55.894 56.287 -0.178 0.000 0.993 12 K CB -0.092 32.242 32.500 -0.276 0.000 1.410 12 K HN 0.354 nan 8.250 nan 0.000 0.380 20 T N 1.974 116.572 114.554 0.072 0.000 2.775 20 T HA 0.365 4.715 4.350 -0.000 0.000 0.281 20 T C 0.035 174.789 174.700 0.090 0.000 0.908 20 T CA 0.587 62.709 62.100 0.038 0.000 1.123 20 T CB -0.659 68.245 68.868 0.060 0.000 0.879 20 T HN 1.822 nan 8.240 nan 0.000 0.547 21 V N 8.339 128.245 119.914 -0.012 0.000 2.432 21 V HA 0.443 4.563 4.120 -0.000 0.000 0.271 21 V C -0.904 175.173 176.094 -0.029 0.000 1.046 21 V CA -0.241 62.097 62.300 0.064 0.000 0.945 21 V CB -0.335 31.508 31.823 0.034 0.000 0.992 21 V HN 0.868 nan 8.190 nan 0.000 0.471 22 Y N 5.096 125.425 120.300 0.049 0.000 2.956 22 Y HA 0.653 5.203 4.550 -0.000 0.000 0.381 22 Y C 0.460 176.401 175.900 0.068 0.000 1.244 22 Y CA -0.832 57.296 58.100 0.047 0.000 1.291 22 Y CB 0.536 39.013 38.460 0.028 0.000 1.454 22 Y HN 0.528 nan 8.280 nan 0.000 0.797 23 K N -0.499 120.046 120.400 0.241 0.000 2.562 23 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 23 K C -1.125 175.491 176.600 0.028 0.000 0.938 23 K CA -0.175 56.169 56.287 0.094 0.000 0.840 23 K CB 2.144 34.655 32.500 0.018 0.000 1.390 23 K HN 0.899 nan 8.250 nan 0.000 0.428 34 A N 4.634 127.628 122.820 0.290 0.000 2.260 34 A HA 0.860 5.180 4.320 -0.000 0.000 0.308 34 A C -0.380 177.321 177.584 0.195 0.000 1.254 34 A CA -0.625 51.585 52.037 0.287 0.000 0.874 34 A CB 0.441 19.645 19.000 0.341 0.000 1.153 34 A HN 1.118 nan 8.150 nan 0.000 0.527 35 L N 2.404 123.707 121.223 0.132 0.000 2.275 35 L HA 0.443 4.783 4.340 -0.000 0.000 0.288 35 L C 0.417 177.396 176.870 0.182 0.000 1.046 35 L CA -0.364 54.521 54.840 0.074 0.000 0.805 35 L CB 1.422 43.464 42.059 -0.028 0.000 1.193 35 L HN 0.734 nan 8.230 nan 0.000 0.426 36 K N 3.635 124.143 120.400 0.181 0.000 2.473 36 K HA 0.231 4.551 4.320 -0.000 0.000 0.246 36 K C -0.516 176.167 176.600 0.139 0.000 1.011 36 K CA -0.400 56.009 56.287 0.203 0.000 0.984 36 K CB 0.738 33.428 32.500 0.317 0.000 1.250 36 K HN 0.510 nan 8.250 nan 0.000 0.454 37 E N 3.671 123.964 120.200 0.156 0.000 1.893 37 E HA 0.067 4.417 4.350 -0.000 0.000 0.269 37 E C -0.248 176.400 176.600 0.079 0.000 1.129 37 E CA -0.321 56.141 56.400 0.103 0.000 0.904 37 E CB 0.795 30.574 29.700 0.132 0.000 1.077 37 E HN 0.305 nan 8.360 nan 0.000 0.407 38 V N 2.803 122.744 119.914 0.045 0.000 2.953 38 V HA 0.148 4.268 4.120 -0.000 0.000 0.304 38 V C 0.798 176.904 176.094 0.021 0.000 1.073 38 V CA -0.321 61.999 62.300 0.033 0.000 1.064 38 V CB 1.285 33.120 31.823 0.021 0.000 1.047 38 V HN 0.477 nan 8.190 nan 0.000 0.478 46 T N 3.734 118.312 114.554 0.040 0.000 2.814 46 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 46 T C -2.384 172.337 174.700 0.035 0.000 0.956 46 T CA -0.400 61.728 62.100 0.047 0.000 1.123 46 T CB 1.326 70.232 68.868 0.063 0.000 0.902 46 T HN 0.189 nan 8.240 nan 0.000 0.528 47 P HA 0.096 nan 4.420 nan 0.000 0.265 47 P C 0.915 178.233 177.300 0.031 0.000 1.193 47 P CA -0.095 63.022 63.100 0.028 0.000 0.765 47 P CB 0.612 32.328 31.700 0.028 0.000 0.823 48 S N 2.161 117.877 115.700 0.027 0.000 2.382 48 S HA -0.158 4.311 4.470 -0.000 0.000 0.228 48 S C 1.809 176.430 174.600 0.035 0.000 1.027 48 S CA 2.052 60.269 58.200 0.028 0.000 0.991 48 S CB -1.209 62.005 63.200 0.023 0.000 0.823 48 S HN 0.656 nan 8.310 nan 0.000 0.469 49 T N -0.005 114.570 114.554 0.035 0.000 2.788 49 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 49 T C 1.989 176.720 174.700 0.053 0.000 1.044 49 T CA 1.407 63.533 62.100 0.043 0.000 1.139 49 T CB -1.068 67.822 68.868 0.037 0.000 0.867 49 T HN 0.520 nan 8.240 nan 0.000 0.454 50 A N 2.147 124.996 122.820 0.048 0.000 1.865 50 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 50 A C 2.424 180.036 177.584 0.047 0.000 1.191 50 A CA 1.672 53.739 52.037 0.049 0.000 0.623 50 A CB -0.990 18.031 19.000 0.035 0.000 0.826 50 A HN 0.604 nan 8.150 nan 0.000 0.444 51 I N -0.959 119.638 120.570 0.044 0.000 2.315 51 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 51 I C 2.692 178.834 176.117 0.042 0.000 1.125 51 I CA 1.908 63.234 61.300 0.043 0.000 1.392 51 I CB -0.323 37.700 38.000 0.039 0.000 1.065 51 I HN 0.427 nan 8.210 nan 0.000 0.424 52 R N 1.015 121.544 120.500 0.048 0.000 2.090 52 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 52 R C 2.220 178.560 176.300 0.067 0.000 1.100 52 R CA 0.983 57.115 56.100 0.054 0.000 0.991 52 R CB -0.052 30.282 30.300 0.056 0.000 0.893 52 R HN 0.259 nan 8.270 nan 0.000 0.443 53 E N 0.577 120.826 120.200 0.082 0.000 2.077 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 53 E C 1.919 178.568 176.600 0.082 0.000 0.989 53 E CA 1.515 57.985 56.400 0.117 0.000 0.800 53 E CB -0.019 29.775 29.700 0.157 0.000 0.746 53 E HN 0.383 nan 8.360 nan 0.000 0.452 54 I N 0.428 121.026 120.570 0.047 0.000 2.113 54 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 54 I C 2.732 178.849 176.117 -0.000 0.000 1.070 54 I CA 1.377 62.678 61.300 0.002 0.000 1.332 54 I CB -0.542 37.458 38.000 0.001 0.000 1.044 54 I HN 0.201 nan 8.210 nan 0.000 0.402 55 S N 1.274 116.984 115.700 0.017 0.000 2.383 55 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 55 S C 2.058 176.663 174.600 0.008 0.000 1.030 55 S CA 1.285 59.494 58.200 0.015 0.000 1.002 55 S CB -0.538 62.676 63.200 0.024 0.000 0.829 55 S HN 0.385 nan 8.310 nan 0.000 0.467 56 L N 0.393 121.624 121.223 0.012 0.000 2.095 56 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 56 L C 2.921 179.750 176.870 -0.068 0.000 1.080 56 L CA 0.952 55.791 54.840 -0.002 0.000 0.759 56 L CB -0.459 41.623 42.059 0.039 0.000 0.914 56 L HN 0.325 nan 8.230 nan 0.000 0.439 57 M N -0.061 119.483 119.600 -0.093 0.000 2.144 57 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 57 M C 2.151 178.394 176.300 -0.094 0.000 1.067 57 M CA 1.761 56.975 55.300 -0.144 0.000 1.095 57 M CB -1.008 31.533 32.600 -0.098 0.000 1.365 57 M HN 0.214 nan 8.290 nan 0.000 0.406 58 K N -0.082 120.287 120.400 -0.052 0.000 2.097 58 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 58 K C 1.789 178.390 176.600 0.002 0.000 1.049 58 K CA 0.884 57.157 56.287 -0.025 0.000 0.933 58 K CB -0.098 32.395 32.500 -0.011 0.000 0.717 58 K HN 0.336 nan 8.250 nan 0.000 0.442 59 E N 0.471 120.676 120.200 0.009 0.000 2.274 59 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 59 E C 0.456 177.127 176.600 0.117 0.000 0.996 59 E CA 0.623 57.051 56.400 0.046 0.000 0.840 59 E CB 0.141 29.860 29.700 0.032 0.000 0.772 59 E HN 0.271 nan 8.360 nan 0.000 0.491 60 L N 1.705 122.966 121.223 0.063 0.000 2.360 60 L HA 0.258 4.598 4.340 -0.000 0.000 0.265 60 L C -0.334 176.510 176.870 -0.043 0.000 1.066 60 L CA -0.396 54.513 54.840 0.115 0.000 0.929 60 L CB 0.560 42.579 42.059 -0.065 0.000 1.306 60 L HN -0.380 nan 8.230 nan 0.000 0.434 61 K N 2.583 122.953 120.400 -0.050 0.000 2.419 61 K HA 0.419 4.739 4.320 -0.000 0.000 0.244 61 K C -0.945 175.422 176.600 -0.388 0.000 1.045 61 K CA -0.350 55.839 56.287 -0.164 0.000 1.004 61 K CB 0.365 32.832 32.500 -0.054 0.000 1.376 61 K HN 0.290 nan 8.250 nan 0.000 0.460 62 H N 1.086 119.815 119.070 -0.569 0.000 3.029 62 H HA 0.041 4.597 4.556 -0.000 0.000 0.358 62 H C 0.055 175.177 175.328 -0.342 0.000 1.129 62 H CA -0.348 55.306 56.048 -0.658 0.000 1.230 62 H CB 1.678 30.683 29.762 -1.262 0.000 1.827 62 H HN 0.664 nan 8.280 nan 0.000 0.530 63 E N 2.173 121.961 120.200 -0.687 0.000 2.455 63 E HA -0.149 4.201 4.350 -0.000 0.000 0.202 63 E C -0.330 176.153 176.600 -0.195 0.000 1.045 63 E CA 1.516 57.698 56.400 -0.363 0.000 0.872 63 E CB -0.142 29.363 29.700 -0.325 0.000 0.792 63 E HN 0.529 nan 8.360 nan 0.000 0.542 64 N N 0.283 118.938 118.700 -0.074 0.000 2.275 64 N HA 0.288 5.028 4.740 -0.000 0.000 0.236 64 N C -0.982 174.552 175.510 0.041 0.000 1.154 64 N CA -0.234 52.827 53.050 0.019 0.000 0.866 64 N CB 0.730 39.249 38.487 0.055 0.000 1.093 64 N HN 0.108 nan 8.380 nan 0.000 0.515 65 I N 0.867 121.439 120.570 0.003 0.000 2.439 65 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 65 I C -0.055 176.026 176.117 -0.060 0.000 1.021 65 I CA -1.140 60.151 61.300 -0.015 0.000 1.091 65 I CB 2.025 39.972 38.000 -0.089 0.000 1.242 65 I HN -0.224 nan 8.210 nan 0.000 0.439 66 V N 6.387 126.289 119.914 -0.020 0.000 2.681 66 V HA -0.085 4.035 4.120 -0.000 0.000 0.306 66 V C 0.856 176.919 176.094 -0.051 0.000 1.077 66 V CA 0.528 62.813 62.300 -0.025 0.000 1.224 66 V CB -0.160 31.668 31.823 0.008 0.000 0.879 66 V HN 0.659 nan 8.190 nan 0.000 0.494 67 R N 3.558 123.975 120.500 -0.139 0.000 2.265 67 R HA 0.393 4.733 4.340 -0.000 0.000 0.314 67 R C -0.504 175.560 176.300 -0.394 0.000 1.053 67 R CA -0.806 55.129 56.100 -0.275 0.000 0.931 67 R CB 0.958 31.032 30.300 -0.376 0.000 1.024 67 R HN 0.557 nan 8.270 nan 0.000 0.457 68 L N 4.596 125.627 121.223 -0.318 0.000 2.278 68 L HA 0.149 4.489 4.340 -0.000 0.000 0.287 68 L C -0.227 176.445 176.870 -0.331 0.000 1.072 68 L CA 0.276 54.836 54.840 -0.466 0.000 0.819 68 L CB 0.460 42.247 42.059 -0.453 0.000 1.176 68 L HN 0.612 nan 8.230 nan 0.000 0.435 69 Y N 1.989 122.199 120.300 -0.151 0.000 2.176 69 Y HA 0.191 4.741 4.550 -0.000 0.000 0.291 69 Y C 0.871 176.735 175.900 -0.060 0.000 1.122 69 Y CA 0.363 58.425 58.100 -0.064 0.000 1.128 69 Y CB 0.109 38.566 38.460 -0.005 0.000 1.005 69 Y HN 0.602 nan 8.280 nan 0.000 0.509 70 D N -2.393 118.046 120.400 0.065 0.000 2.622 70 D HA 0.475 5.115 4.640 -0.000 0.000 0.255 70 D C -1.516 174.751 176.300 -0.054 0.000 1.246 70 D CA -0.348 53.672 54.000 0.033 0.000 0.795 70 D CB 2.365 43.237 40.800 0.119 0.000 1.369 70 D HN -0.263 nan 8.370 nan 0.000 0.425 71 V N 1.444 121.341 119.914 -0.030 0.000 2.864 71 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 71 V C -0.046 176.039 176.094 -0.015 0.000 1.073 71 V CA -0.658 61.604 62.300 -0.063 0.000 0.956 71 V CB 1.949 33.729 31.823 -0.072 0.000 1.023 71 V HN 0.442 nan 8.190 nan 0.000 0.435 72 I N 2.295 122.819 120.570 -0.076 0.000 2.608 72 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 72 I C -0.454 175.568 176.117 -0.159 0.000 1.049 72 I CA -0.506 60.776 61.300 -0.031 0.000 1.063 72 I CB 2.002 40.008 38.000 0.011 0.000 1.248 72 I HN 0.620 nan 8.210 nan 0.000 0.424 77 K N 1.315 121.722 120.400 0.012 0.000 2.218 77 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 77 K C -0.287 176.279 176.600 -0.056 0.000 1.022 77 K CA -0.326 55.953 56.287 -0.014 0.000 0.946 77 K CB 1.809 34.299 32.500 -0.017 0.000 1.000 77 K HN -0.027 nan 8.250 nan 0.000 0.468 78 L N 2.139 123.308 121.223 -0.091 0.000 2.475 78 L HA 0.097 4.437 4.340 -0.000 0.000 0.253 78 L C -0.516 176.273 176.870 -0.135 0.000 1.483 78 L CA -0.172 54.546 54.840 -0.203 0.000 0.869 78 L CB 0.998 42.937 42.059 -0.200 0.000 1.086 78 L HN 0.672 nan 8.230 nan 0.000 0.514 79 T N 0.711 115.197 114.554 -0.113 0.000 2.832 79 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 79 T C 0.129 174.765 174.700 -0.106 0.000 0.968 79 T CA -0.461 61.595 62.100 -0.074 0.000 1.107 79 T CB 0.614 69.443 68.868 -0.065 0.000 0.916 79 T HN 0.394 nan 8.240 nan 0.000 0.517 80 L N 3.154 124.327 121.223 -0.083 0.000 2.343 80 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 80 L C -0.445 176.271 176.870 -0.258 0.000 1.056 80 L CA -1.441 53.280 54.840 -0.197 0.000 0.804 80 L CB 1.753 43.700 42.059 -0.187 0.000 1.203 80 L HN 0.454 nan 8.230 nan 0.000 0.440 81 V N 2.649 122.313 119.914 -0.416 0.000 2.304 81 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 81 V C -0.357 175.515 176.094 -0.369 0.000 1.018 81 V CA -0.323 61.789 62.300 -0.313 0.000 0.814 81 V CB 0.585 32.243 31.823 -0.274 0.000 1.021 81 V HN 0.402 nan 8.190 nan 0.000 0.440 82 F N 1.915 121.834 119.950 -0.052 0.000 2.440 82 F HA 0.524 5.051 4.527 -0.000 0.000 0.328 82 F C 0.982 176.762 175.800 -0.033 0.000 1.070 82 F CA -1.060 56.876 58.000 -0.107 0.000 1.011 82 F CB 1.067 40.025 39.000 -0.071 0.000 1.226 82 F HN 0.562 nan 8.300 nan 0.000 0.491 83 E N 0.769 120.994 120.200 0.042 0.000 2.384 83 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 83 E C -1.009 175.727 176.600 0.226 0.000 1.012 83 E CA -0.462 56.050 56.400 0.188 0.000 0.901 83 E CB 0.500 30.236 29.700 0.061 0.000 0.967 83 E HN 0.445 nan 8.360 nan 0.000 0.435 84 F N 3.990 124.024 119.950 0.140 0.000 2.504 84 F HA 0.191 4.718 4.527 -0.000 0.000 0.369 84 F C -0.535 175.302 175.800 0.062 0.000 1.082 84 F CA -0.389 57.667 58.000 0.093 0.000 1.216 84 F CB 0.561 39.618 39.000 0.095 0.000 1.108 84 F HN 0.376 nan 8.300 nan 0.000 0.554 85 M N 6.164 125.300 119.600 -0.774 0.000 2.190 85 M HA 0.170 4.650 4.480 -0.000 0.000 0.312 85 M C 0.728 176.481 176.300 -0.913 0.000 0.990 85 M CA -0.603 54.325 55.300 -0.619 0.000 0.927 85 M CB 1.443 33.845 32.600 -0.330 0.000 1.571 85 M HN 0.596 nan 8.290 nan 0.000 0.427 86 D N 2.254 122.307 120.400 -0.578 0.000 2.133 86 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 86 D C 0.547 176.733 176.300 -0.190 0.000 1.001 86 D CA 1.692 55.511 54.000 -0.302 0.000 0.844 86 D CB 0.462 41.248 40.800 -0.023 0.000 0.944 86 D HN 0.774 nan 8.370 nan 0.000 0.447 87 N N -0.332 118.277 118.700 -0.151 0.000 3.635 87 N HA 0.185 4.925 4.740 -0.000 0.000 0.347 87 N C -1.761 173.676 175.510 -0.121 0.000 1.596 87 N CA -0.509 52.487 53.050 -0.091 0.000 0.778 87 N CB 1.303 39.799 38.487 0.014 0.000 2.436 87 N HN -0.048 nan 8.380 nan 0.000 0.569 88 D N -1.350 119.002 120.400 -0.081 0.000 2.609 88 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 88 D C 0.794 177.041 176.300 -0.089 0.000 1.229 88 D CA -0.799 53.120 54.000 -0.135 0.000 0.808 88 D CB 1.593 42.308 40.800 -0.141 0.000 1.448 88 D HN 0.427 nan 8.370 nan 0.000 0.433 89 L N 0.097 121.213 121.223 -0.179 0.000 2.054 89 L HA -0.298 4.042 4.340 -0.000 0.000 0.220 89 L C 2.270 179.159 176.870 0.032 0.000 1.081 89 L CA 1.855 56.618 54.840 -0.129 0.000 0.780 89 L CB -0.182 41.760 42.059 -0.195 0.000 0.893 89 L HN 0.621 nan 8.230 nan 0.000 0.438 90 K N 0.160 120.562 120.400 0.003 0.000 2.002 90 K HA -0.284 4.035 4.320 -0.000 0.000 0.209 90 K C 2.211 178.847 176.600 0.060 0.000 1.048 90 K CA 2.057 58.371 56.287 0.044 0.000 0.930 90 K CB -0.075 32.441 32.500 0.027 0.000 0.714 90 K HN 0.142 nan 8.250 nan 0.000 0.438 91 K N -0.461 119.965 120.400 0.044 0.000 2.148 91 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 91 K C 2.068 178.712 176.600 0.074 0.000 1.050 91 K CA 1.209 57.523 56.287 0.044 0.000 0.942 91 K CB -0.255 32.258 32.500 0.023 0.000 0.724 91 K HN 0.198 nan 8.250 nan 0.000 0.446 92 Y N 0.357 120.641 120.300 -0.027 0.000 2.242 92 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 92 Y C 1.785 177.701 175.900 0.027 0.000 1.137 92 Y CA 1.657 59.753 58.100 -0.007 0.000 1.181 92 Y CB 0.107 38.542 38.460 -0.042 0.000 0.989 92 Y HN 0.024 nan 8.280 nan 0.000 0.527 93 M N -0.255 119.433 119.600 0.147 0.000 2.558 93 M HA -0.059 4.421 4.480 -0.000 0.000 0.255 93 M C -0.484 175.831 176.300 0.024 0.000 1.113 93 M CA 0.522 55.879 55.300 0.095 0.000 1.097 93 M CB 0.141 32.824 32.600 0.139 0.000 1.426 93 M HN 0.005 nan 8.290 nan 0.000 0.488 94 D N 1.417 121.823 120.400 0.010 0.000 2.435 94 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 94 D C -0.433 175.847 176.300 -0.033 0.000 1.215 94 D CA 0.291 54.290 54.000 -0.001 0.000 0.947 94 D CB 0.553 41.359 40.800 0.011 0.000 1.048 94 D HN 0.026 nan 8.370 nan 0.000 0.512 105 L N 0.966 122.259 121.223 0.116 0.000 2.334 105 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 105 L C 0.599 177.535 176.870 0.109 0.000 1.018 105 L CA -0.964 53.957 54.840 0.135 0.000 0.811 105 L CB 1.773 43.955 42.059 0.205 0.000 1.271 105 L HN 0.877 nan 8.230 nan 0.000 0.443 106 E N 0.668 120.925 120.200 0.095 0.000 2.383 106 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 106 E C 0.277 176.931 176.600 0.090 0.000 1.050 106 E CA -0.637 55.808 56.400 0.075 0.000 0.896 106 E CB 0.939 30.669 29.700 0.051 0.000 0.982 106 E HN 0.347 nan 8.360 nan 0.000 0.424 107 L N 2.599 123.881 121.223 0.097 0.000 2.265 107 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 107 L C 1.849 178.800 176.870 0.135 0.000 1.117 107 L CA 1.262 56.191 54.840 0.148 0.000 0.782 107 L CB -0.850 41.306 42.059 0.162 0.000 0.914 107 L HN 0.678 nan 8.230 nan 0.000 0.441 108 N N -0.805 117.931 118.700 0.060 0.000 2.171 108 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 108 N C 1.786 177.288 175.510 -0.013 0.000 1.021 108 N CA 0.940 53.995 53.050 0.008 0.000 0.854 108 N CB -0.047 38.420 38.487 -0.034 0.000 0.994 108 N HN 0.203 nan 8.380 nan 0.000 0.426 109 L N 1.153 122.354 121.223 -0.037 0.000 2.156 109 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 109 L C 2.060 178.839 176.870 -0.151 0.000 1.095 109 L CA 0.897 55.633 54.840 -0.174 0.000 0.770 109 L CB -0.389 41.589 42.059 -0.135 0.000 0.914 109 L HN -0.134 nan 8.230 nan 0.000 0.439 110 V N -0.187 119.779 119.914 0.086 0.000 2.261 110 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 110 V C 2.589 178.865 176.094 0.304 0.000 1.047 110 V CA 2.176 64.621 62.300 0.240 0.000 1.015 110 V CB -0.769 31.221 31.823 0.279 0.000 0.642 110 V HN 0.482 nan 8.190 nan 0.000 0.446 111 K N -0.786 119.772 120.400 0.263 0.000 2.020 111 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 111 K C 2.303 178.990 176.600 0.145 0.000 1.050 111 K CA 2.372 58.714 56.287 0.092 0.000 0.929 111 K CB -0.470 31.839 32.500 -0.318 0.000 0.714 111 K HN 0.492 nan 8.250 nan 0.000 0.443 112 Y N 0.498 120.761 120.300 -0.063 0.000 2.151 112 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 112 Y C 1.794 177.749 175.900 0.092 0.000 1.166 112 Y CA 1.763 59.815 58.100 -0.080 0.000 1.163 112 Y CB -0.377 37.954 38.460 -0.215 0.000 0.974 112 Y HN 0.061 nan 8.280 nan 0.000 0.511 113 F N -0.027 119.932 119.950 0.014 0.000 2.163 113 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 113 F C 2.601 178.394 175.800 -0.012 0.000 1.094 113 F CA 1.502 59.446 58.000 -0.092 0.000 1.290 113 F CB -1.371 37.617 39.000 -0.020 0.000 1.017 113 F HN 0.105 nan 8.300 nan 0.000 0.483 114 Q N -0.085 119.918 119.800 0.338 0.000 2.124 114 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 114 Q C 2.269 178.448 176.000 0.298 0.000 0.977 114 Q CA 1.784 57.812 55.803 0.375 0.000 0.850 114 Q CB -0.691 28.411 28.738 0.607 0.000 0.901 114 Q HN 0.568 nan 8.270 nan 0.000 0.429 115 W N 0.776 122.032 121.300 -0.074 0.000 2.333 115 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 115 W C 1.533 177.858 176.519 -0.324 0.000 1.215 115 W CA 2.028 59.066 57.345 -0.513 0.000 1.278 115 W CB -0.325 28.677 29.460 -0.763 0.000 1.154 115 W HN 0.300 nan 8.180 nan 0.000 0.486 116 Q N 0.139 119.872 119.800 -0.112 0.000 2.124 116 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 116 Q C 2.271 178.178 176.000 -0.154 0.000 0.977 116 Q CA 1.985 57.688 55.803 -0.167 0.000 0.850 116 Q CB -0.582 28.069 28.738 -0.146 0.000 0.901 116 Q HN 0.249 nan 8.270 nan 0.000 0.429 117 L N 0.175 121.342 121.223 -0.093 0.000 2.046 117 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 117 L C 1.754 178.562 176.870 -0.102 0.000 1.077 117 L CA 1.733 56.523 54.840 -0.084 0.000 0.747 117 L CB -0.297 41.743 42.059 -0.033 0.000 0.896 117 L HN 0.197 nan 8.230 nan 0.000 0.432 118 L N -1.270 119.881 121.223 -0.121 0.000 2.131 118 L HA -0.108 4.231 4.340 -0.000 0.000 0.206 118 L C 2.603 179.323 176.870 -0.251 0.000 1.087 118 L CA 0.964 55.725 54.840 -0.132 0.000 0.767 118 L CB -0.488 41.533 42.059 -0.064 0.000 0.917 118 L HN 0.321 nan 8.230 nan 0.000 0.441 119 Q N 0.427 119.969 119.800 -0.429 0.000 2.061 119 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 119 Q C 2.129 177.984 176.000 -0.241 0.000 0.984 119 Q CA 2.204 57.755 55.803 -0.421 0.000 0.846 119 Q CB -0.622 27.794 28.738 -0.537 0.000 0.902 119 Q HN 0.415 nan 8.270 nan 0.000 0.421 120 G N 0.317 109.033 108.800 -0.141 0.000 2.421 120 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 120 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 120 G C 1.336 176.175 174.900 -0.101 0.000 1.171 120 G CA 0.901 45.938 45.100 -0.105 0.000 0.775 120 G HN 0.397 nan 8.290 nan 0.000 0.543 121 L N 1.417 122.582 121.223 -0.097 0.000 2.046 121 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 121 L C 3.116 179.906 176.870 -0.133 0.000 1.077 121 L CA 2.111 56.874 54.840 -0.127 0.000 0.747 121 L CB -0.717 41.276 42.059 -0.110 0.000 0.896 121 L HN 0.248 nan 8.230 nan 0.000 0.432 122 A N -1.010 121.767 122.820 -0.072 0.000 1.948 122 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 122 A C 2.292 179.842 177.584 -0.056 0.000 1.177 122 A CA 2.147 54.166 52.037 -0.029 0.000 0.636 122 A CB -1.228 17.715 19.000 -0.095 0.000 0.815 122 A HN 0.558 nan 8.150 nan 0.000 0.449 123 F N 0.127 119.904 119.950 -0.289 0.000 2.113 123 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 123 F C 2.565 178.269 175.800 -0.160 0.000 1.103 123 F CA 1.741 59.563 58.000 -0.297 0.000 1.248 123 F CB -0.508 38.130 39.000 -0.603 0.000 0.999 123 F HN 0.312 nan 8.300 nan 0.000 0.475 124 C N 0.109 119.432 119.300 0.039 0.000 2.398 124 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 124 C C 2.776 177.715 174.990 -0.085 0.000 1.222 124 C CA 1.320 60.337 59.018 -0.003 0.000 1.746 124 C CB -1.539 26.200 27.740 -0.003 0.000 2.039 124 C HN 0.515 nan 8.230 nan 0.000 0.470 125 H N 0.026 119.085 119.070 -0.019 0.000 2.395 125 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 125 H C 2.146 177.425 175.328 -0.082 0.000 1.070 125 H CA 1.707 57.731 56.048 -0.040 0.000 1.356 125 H CB -0.495 29.243 29.762 -0.039 0.000 1.401 125 H HN 0.469 nan 8.280 nan 0.000 0.524 126 E N 1.346 121.526 120.200 -0.033 0.000 2.153 126 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 126 E C 1.212 177.714 176.600 -0.163 0.000 0.988 126 E CA 0.825 57.152 56.400 -0.122 0.000 0.811 126 E CB -0.242 29.329 29.700 -0.214 0.000 0.746 126 E HN 0.373 nan 8.360 nan 0.000 0.466 127 N N 0.817 119.385 118.700 -0.221 0.000 2.362 127 N HA 0.010 4.750 4.740 -0.000 0.000 0.204 127 N C -0.531 174.956 175.510 -0.038 0.000 1.166 127 N CA 0.196 53.145 53.050 -0.169 0.000 0.831 127 N CB 0.182 38.525 38.487 -0.241 0.000 1.008 127 N HN 0.120 nan 8.380 nan 0.000 0.472 128 K N 0.403 120.810 120.400 0.011 0.000 3.071 128 K HA -0.176 4.144 4.320 -0.000 0.000 0.265 128 K C -0.726 175.955 176.600 0.135 0.000 1.060 128 K CA 0.691 57.028 56.287 0.083 0.000 0.767 128 K CB -1.611 30.931 32.500 0.071 0.000 1.241 128 K HN 0.312 nan 8.250 nan 0.000 0.486 129 I N 1.357 121.999 120.570 0.120 0.000 2.433 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 129 I C 0.308 176.505 176.117 0.134 0.000 1.001 129 I CA -0.922 60.471 61.300 0.155 0.000 1.119 129 I CB 1.394 39.477 38.000 0.139 0.000 1.289 129 I HN -0.024 nan 8.210 nan 0.000 0.438 130 L N 4.228 125.544 121.223 0.155 0.000 2.331 130 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 130 L C 0.984 177.916 176.870 0.102 0.000 1.022 130 L CA -0.841 54.054 54.840 0.092 0.000 0.812 130 L CB 1.551 43.593 42.059 -0.028 0.000 1.257 130 L HN 0.655 nan 8.230 nan 0.000 0.435 131 H N 2.288 121.326 119.070 -0.055 0.000 2.306 131 H HA 0.048 4.604 4.556 -0.000 0.000 0.307 131 H C 0.675 175.940 175.328 -0.105 0.000 1.061 131 H CA 1.414 57.352 56.048 -0.183 0.000 1.359 131 H CB 0.586 30.139 29.762 -0.350 0.000 1.407 131 H HN 0.670 nan 8.280 nan 0.000 0.517 132 R N -0.436 120.151 120.500 0.144 0.000 3.922 132 R HA -0.180 4.160 4.340 -0.000 0.000 0.447 132 R C -0.684 175.681 176.300 0.109 0.000 1.035 132 R CA 1.147 57.314 56.100 0.111 0.000 1.289 132 R CB -1.599 28.778 30.300 0.129 0.000 1.906 132 R HN 0.306 nan 8.270 nan 0.000 0.540 133 D N 0.115 120.649 120.400 0.222 0.000 3.220 133 D HA 0.243 4.883 4.640 -0.000 0.000 0.309 133 D C -0.940 175.361 176.300 0.001 0.000 1.276 133 D CA -0.233 53.835 54.000 0.114 0.000 0.736 133 D CB 0.396 41.230 40.800 0.057 0.000 1.304 133 D HN 0.108 nan 8.370 nan 0.000 0.582 134 L N 2.208 123.340 121.223 -0.151 0.000 2.319 134 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 134 L C 0.429 177.068 176.870 -0.385 0.000 1.099 134 L CA 0.088 54.693 54.840 -0.392 0.000 0.828 134 L CB 0.592 42.431 42.059 -0.366 0.000 1.150 134 L HN 0.164 nan 8.230 nan 0.000 0.442 135 K N 2.369 122.486 120.400 -0.472 0.000 2.579 135 K HA 0.451 4.771 4.320 -0.000 0.000 0.284 135 K C -2.768 173.556 176.600 -0.460 0.000 0.990 135 K CA -1.628 54.233 56.287 -0.709 0.000 0.880 135 K CB 1.577 33.729 32.500 -0.581 0.000 1.488 135 K HN -0.093 nan 8.250 nan 0.000 0.425 136 P HA -0.244 nan 4.420 nan 0.000 0.218 136 P C 0.642 177.827 177.300 -0.192 0.000 1.146 136 P CA 1.315 64.277 63.100 -0.231 0.000 0.813 136 P CB 0.108 31.743 31.700 -0.108 0.000 0.778 137 Q N -1.965 117.730 119.800 -0.174 0.000 2.444 137 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 137 Q C 0.643 176.544 176.000 -0.165 0.000 0.948 137 Q CA 0.805 56.522 55.803 -0.143 0.000 0.946 137 Q CB -0.661 28.014 28.738 -0.106 0.000 1.027 137 Q HN 0.329 nan 8.270 nan 0.000 0.513 138 N N 0.771 119.349 118.700 -0.203 0.000 2.230 138 N HA 0.192 4.932 4.740 -0.000 0.000 0.202 138 N C -0.230 175.148 175.510 -0.220 0.000 1.119 138 N CA 0.106 53.034 53.050 -0.202 0.000 0.851 138 N CB 0.766 39.112 38.487 -0.235 0.000 0.990 138 N HN 0.251 nan 8.380 nan 0.000 0.497 139 L N 1.699 122.781 121.223 -0.234 0.000 2.417 139 L HA 0.379 4.719 4.340 -0.000 0.000 0.258 139 L C -0.561 176.156 176.870 -0.255 0.000 1.088 139 L CA -0.626 54.067 54.840 -0.246 0.000 0.975 139 L CB 0.214 42.107 42.059 -0.277 0.000 1.341 139 L HN -0.231 nan 8.230 nan 0.000 0.431 140 L N 3.682 124.778 121.223 -0.211 0.000 2.360 140 L HA 0.340 4.680 4.340 -0.000 0.000 0.276 140 L C 0.012 176.743 176.870 -0.232 0.000 1.121 140 L CA 0.614 55.327 54.840 -0.211 0.000 0.845 140 L CB 0.777 42.725 42.059 -0.184 0.000 1.143 140 L HN 0.360 nan 8.230 nan 0.000 0.452 141 I N 3.001 123.420 120.570 -0.251 0.000 2.509 141 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 141 I C -0.304 175.723 176.117 -0.150 0.000 1.020 141 I CA -0.797 60.349 61.300 -0.257 0.000 1.088 141 I CB 1.880 39.594 38.000 -0.476 0.000 1.267 141 I HN 0.661 nan 8.210 nan 0.000 0.430 142 N N 4.451 123.103 118.700 -0.080 0.000 2.491 142 N HA 0.364 5.104 4.740 -0.000 0.000 0.279 142 N C 0.244 175.792 175.510 0.064 0.000 1.236 142 N CA -0.856 52.184 53.050 -0.017 0.000 0.982 142 N CB 0.770 39.261 38.487 0.006 0.000 1.194 142 N HN 0.372 nan 8.380 nan 0.000 0.582 143 K N -0.444 120.013 120.400 0.095 0.000 2.209 143 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 143 K C 1.578 178.258 176.600 0.133 0.000 1.048 143 K CA 1.006 57.371 56.287 0.130 0.000 0.940 143 K CB -0.111 32.460 32.500 0.118 0.000 0.729 143 K HN 0.416 nan 8.250 nan 0.000 0.451 144 R N -0.607 119.962 120.500 0.114 0.000 2.189 144 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 144 R C 1.276 177.666 176.300 0.151 0.000 1.074 144 R CA 0.964 57.131 56.100 0.113 0.000 0.991 144 R CB 0.177 30.534 30.300 0.096 0.000 0.883 144 R HN 0.467 nan 8.270 nan 0.000 0.457 145 G N 0.082 108.993 108.800 0.185 0.000 2.192 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.193 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.193 145 G C -0.200 174.917 174.900 0.361 0.000 0.999 145 G CA -0.539 44.746 45.100 0.309 0.000 0.659 145 G HN 0.292 nan 8.290 nan 0.000 0.503 146 Q N 0.085 120.001 119.800 0.193 0.000 2.313 146 Q HA 0.594 4.934 4.340 -0.000 0.000 0.266 146 Q C -0.017 175.979 176.000 -0.006 0.000 0.989 146 Q CA 0.002 55.871 55.803 0.109 0.000 0.890 146 Q CB 1.823 30.602 28.738 0.069 0.000 1.200 146 Q HN 0.482 nan 8.270 nan 0.000 0.396 147 L N 3.277 124.464 121.223 -0.061 0.000 2.313 147 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 147 L C -1.265 175.530 176.870 -0.125 0.000 1.013 147 L CA -0.389 54.349 54.840 -0.169 0.000 0.816 147 L CB 0.658 42.569 42.059 -0.246 0.000 1.236 147 L HN 0.496 nan 8.230 nan 0.000 0.419 148 K N 6.212 126.535 120.400 -0.128 0.000 2.482 148 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 148 K C -1.185 175.380 176.600 -0.058 0.000 0.936 148 K CA -0.837 55.405 56.287 -0.074 0.000 0.791 148 K CB 2.394 34.858 32.500 -0.059 0.000 1.213 148 K HN 0.525 nan 8.250 nan 0.000 0.428 149 L N 1.585 122.813 121.223 0.008 0.000 2.506 149 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 149 L C 0.856 177.868 176.870 0.236 0.000 1.228 149 L CA 0.428 55.317 54.840 0.082 0.000 0.850 149 L CB 0.163 42.359 42.059 0.229 0.000 1.110 149 L HN 0.885 nan 8.230 nan 0.000 0.496 150 G N 0.024 108.941 108.800 0.195 0.000 2.649 150 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 150 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 150 G C -1.284 173.702 174.900 0.143 0.000 1.426 150 G CA -0.441 44.774 45.100 0.191 0.000 0.794 150 G HN 0.576 nan 8.290 nan 0.000 0.483 151 D N -1.436 118.994 120.400 0.051 0.000 3.620 151 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 151 D C -0.378 175.887 176.300 -0.059 0.000 1.111 151 D CA 0.415 54.404 54.000 -0.019 0.000 1.070 151 D CB -0.877 39.874 40.800 -0.081 0.000 0.891 151 D HN 0.263 nan 8.370 nan 0.000 0.412 152 F N 0.324 120.194 119.950 -0.133 0.000 2.668 152 F HA 0.358 4.885 4.527 -0.000 0.000 0.297 152 F C 2.201 177.911 175.800 -0.149 0.000 1.124 152 F CA 0.218 58.072 58.000 -0.243 0.000 1.353 152 F CB 0.632 39.554 39.000 -0.129 0.000 0.992 152 F HN 0.346 nan 8.300 nan 0.000 0.524 153 G N -0.201 108.604 108.800 0.009 0.000 2.471 153 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 153 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 153 G C 1.300 176.200 174.900 0.001 0.000 1.125 153 G CA 0.500 45.615 45.100 0.024 0.000 0.775 153 G HN 0.388 nan 8.290 nan 0.000 0.548 154 L N 0.217 121.406 121.223 -0.056 0.000 2.857 154 L HA 0.443 4.783 4.340 -0.000 0.000 0.249 154 L C 1.287 178.147 176.870 -0.017 0.000 1.172 154 L CA -0.503 54.324 54.840 -0.022 0.000 0.980 154 L CB 0.266 42.314 42.059 -0.018 0.000 1.299 154 L HN 0.178 nan 8.230 nan 0.000 0.535 155 A N 0.830 123.618 122.820 -0.052 0.000 2.259 155 A HA 0.717 5.037 4.320 -0.000 0.000 0.278 155 A C -0.028 177.631 177.584 0.125 0.000 1.107 155 A CA -0.201 51.841 52.037 0.008 0.000 0.828 155 A CB 0.989 19.992 19.000 0.005 0.000 1.111 155 A HN 0.320 nan 8.150 nan 0.000 0.498 156 R N -1.033 119.589 120.500 0.204 0.000 2.643 156 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 156 R C -1.128 175.324 176.300 0.253 0.000 1.037 156 R CA -0.354 55.871 56.100 0.208 0.000 0.894 156 R CB 1.921 32.342 30.300 0.201 0.000 1.238 156 R HN 0.969 nan 8.270 nan 0.000 0.459 157 A N 3.604 126.514 122.820 0.150 0.000 2.666 157 A HA 0.184 4.504 4.320 -0.000 0.000 0.301 157 A C 0.316 177.976 177.584 0.127 0.000 1.470 157 A CA -0.058 52.060 52.037 0.137 0.000 1.159 157 A CB -0.701 18.339 19.000 0.067 0.000 1.116 157 A HN 0.745 nan 8.150 nan 0.000 0.548 158 F N 1.814 121.775 119.950 0.019 0.000 2.546 158 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 158 F C 2.276 178.068 175.800 -0.013 0.000 1.120 158 F CA 1.324 59.321 58.000 -0.006 0.000 1.456 158 F CB 0.248 39.245 39.000 -0.005 0.000 1.088 158 F HN 0.641 nan 8.300 nan 0.000 0.572 159 G N 0.103 108.979 108.800 0.127 0.000 2.470 159 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.220 159 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.220 159 G C 0.874 175.778 174.900 0.007 0.000 1.121 159 G CA 0.169 45.303 45.100 0.057 0.000 0.766 159 G HN 0.108 nan 8.290 nan 0.000 0.553 160 I N 2.314 122.872 120.570 -0.020 0.000 2.301 160 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 160 I C -2.006 174.043 176.117 -0.113 0.000 1.046 160 I CA -2.856 58.412 61.300 -0.053 0.000 1.282 160 I CB 1.140 39.114 38.000 -0.045 0.000 1.409 160 I HN -0.051 nan 8.210 nan 0.000 0.484 161 P HA 0.065 nan 4.420 nan 0.000 0.225 161 P C 0.081 177.288 177.300 -0.156 0.000 1.768 161 P CA 0.026 63.047 63.100 -0.131 0.000 0.943 161 P CB -0.213 31.442 31.700 -0.075 0.000 1.936 162 V N -1.250 118.539 119.914 -0.209 0.000 3.214 162 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 162 V C 0.477 176.438 176.094 -0.222 0.000 1.078 162 V CA -0.949 61.248 62.300 -0.172 0.000 1.077 162 V CB 0.453 32.194 31.823 -0.136 0.000 1.121 162 V HN 0.089 nan 8.190 nan 0.000 0.468 163 N N 1.793 120.404 118.700 -0.148 0.000 2.475 163 N HA 0.155 4.895 4.740 -0.000 0.000 0.267 163 N C 0.035 175.363 175.510 -0.303 0.000 1.169 163 N CA 0.307 53.227 53.050 -0.216 0.000 0.947 163 N CB 1.226 39.639 38.487 -0.123 0.000 1.061 163 N HN 1.018 nan 8.380 nan 0.000 0.466 164 T N 1.394 115.683 114.554 -0.441 0.000 2.845 164 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 164 T C -0.870 173.503 174.700 -0.546 0.000 0.980 164 T CA -0.393 61.492 62.100 -0.358 0.000 1.071 164 T CB -0.045 68.647 68.868 -0.294 0.000 0.941 164 T HN 0.258 nan 8.240 nan 0.000 0.487 165 F N 2.270 122.254 119.950 0.056 0.000 2.557 165 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 165 F C 0.666 176.549 175.800 0.138 0.000 1.141 165 F CA -0.938 57.116 58.000 0.091 0.000 0.922 165 F CB 2.139 41.168 39.000 0.049 0.000 1.194 165 F HN 0.507 nan 8.300 nan 0.000 0.443 166 S N 1.279 117.171 115.700 0.320 0.000 2.568 166 S HA 0.277 4.747 4.470 -0.000 0.000 0.282 166 S C 0.086 174.792 174.600 0.177 0.000 1.338 166 S CA -0.322 58.021 58.200 0.239 0.000 1.045 166 S CB 0.798 64.093 63.200 0.158 0.000 0.873 166 S HN 0.555 nan 8.310 nan 0.000 0.516 167 S N 1.479 117.258 115.700 0.131 0.000 2.608 167 S HA 0.222 4.691 4.470 -0.000 0.000 0.291 167 S C -0.117 174.515 174.600 0.053 0.000 1.146 167 S CA -0.790 57.462 58.200 0.086 0.000 1.043 167 S CB 0.778 64.023 63.200 0.076 0.000 1.037 167 S HN 0.659 nan 8.310 nan 0.000 0.520 168 E N 1.860 122.081 120.200 0.034 0.000 2.328 168 E HA 0.191 4.541 4.350 -0.000 0.000 0.265 168 E C -0.262 176.341 176.600 0.005 0.000 1.057 168 E CA -0.169 56.240 56.400 0.016 0.000 0.916 168 E CB 0.406 30.111 29.700 0.008 0.000 0.993 168 E HN 0.398 nan 8.360 nan 0.000 0.446 169 V N 0.578 120.490 119.914 -0.004 0.000 2.769 169 V HA 0.230 4.350 4.120 -0.000 0.000 0.312 169 V C 1.259 177.328 176.094 -0.042 0.000 1.058 169 V CA -0.738 61.551 62.300 -0.018 0.000 0.952 169 V CB 1.334 33.151 31.823 -0.010 0.000 1.019 169 V HN 0.535 nan 8.190 nan 0.000 0.445 170 V N -0.025 119.851 119.914 -0.064 0.000 2.295 170 V HA 0.043 4.163 4.120 -0.000 0.000 0.246 170 V C 1.102 177.105 176.094 -0.151 0.000 1.049 170 V CA 1.918 64.161 62.300 -0.095 0.000 1.024 170 V CB -1.350 30.411 31.823 -0.103 0.000 0.648 170 V HN 1.232 nan 8.190 nan 0.000 0.447 171 T N -2.618 111.814 114.554 -0.203 0.000 2.908 171 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 171 T C 0.024 174.623 174.700 -0.168 0.000 1.034 171 T CA -0.628 61.267 62.100 -0.342 0.000 1.010 171 T CB 2.202 70.598 68.868 -0.787 0.000 1.068 171 T HN 0.125 nan 8.240 nan 0.000 0.481 172 L N 0.268 121.427 121.223 -0.106 0.000 2.693 172 L HA 0.255 4.595 4.340 -0.000 0.000 0.235 172 L C 1.552 178.519 176.870 0.162 0.000 1.127 172 L CA -0.522 54.346 54.840 0.046 0.000 0.914 172 L CB -0.089 42.000 42.059 0.051 0.000 1.193 172 L HN 0.678 nan 8.230 nan 0.000 0.502 173 W N 0.265 121.506 121.300 -0.098 0.000 2.321 173 W HA -0.214 4.446 4.660 -0.000 0.000 0.285 173 W C 1.349 177.657 176.519 -0.352 0.000 1.213 173 W CA 0.774 57.928 57.345 -0.318 0.000 1.205 173 W CB -1.080 27.988 29.460 -0.654 0.000 1.134 173 W HN 0.259 nan 8.180 nan 0.000 0.549 174 Y N -1.026 119.488 120.300 0.356 0.000 2.681 174 Y HA 0.341 4.891 4.550 -0.000 0.000 0.267 174 Y C 1.026 177.127 175.900 0.336 0.000 1.166 174 Y CA -0.735 57.560 58.100 0.325 0.000 1.209 174 Y CB -0.301 38.270 38.460 0.185 0.000 1.161 174 Y HN -0.450 nan 8.280 nan 0.000 0.534 175 R N 1.785 122.476 120.500 0.319 0.000 2.254 175 R HA 0.554 4.894 4.340 -0.000 0.000 0.318 175 R C 0.081 176.290 176.300 -0.153 0.000 1.031 175 R CA -0.372 55.786 56.100 0.096 0.000 0.905 175 R CB 1.119 31.420 30.300 0.001 0.000 1.050 175 R HN 0.286 nan 8.270 nan 0.000 0.456 176 A N 6.046 128.602 122.820 -0.440 0.000 2.477 176 A HA 0.216 4.536 4.320 -0.000 0.000 0.246 176 A C -1.232 175.890 177.584 -0.770 0.000 1.078 176 A CA -1.062 50.308 52.037 -1.112 0.000 0.770 176 A CB 0.174 18.744 19.000 -0.717 0.000 1.011 176 A HN 0.472 nan 8.150 nan 0.000 0.494 177 P HA -0.221 nan 4.420 nan 0.000 0.216 177 P C 0.767 177.961 177.300 -0.177 0.000 1.150 177 P CA 1.685 64.504 63.100 -0.469 0.000 0.837 177 P CB -0.081 31.386 31.700 -0.389 0.000 0.786 178 D N -0.002 120.332 120.400 -0.111 0.000 2.144 178 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 178 D C 1.904 178.185 176.300 -0.032 0.000 0.984 178 D CA 0.956 55.003 54.000 0.078 0.000 0.834 178 D CB -1.107 39.770 40.800 0.129 0.000 0.955 178 D HN 0.080 nan 8.370 nan 0.000 0.465 179 V N 0.983 120.779 119.914 -0.196 0.000 2.488 179 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 179 V C 2.819 178.832 176.094 -0.135 0.000 1.046 179 V CA 0.771 62.927 62.300 -0.240 0.000 1.053 179 V CB -0.474 31.065 31.823 -0.472 0.000 0.679 179 V HN 0.146 nan 8.190 nan 0.000 0.458 180 L N -0.752 120.379 121.223 -0.153 0.000 2.127 180 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 180 L C 2.223 179.063 176.870 -0.049 0.000 1.089 180 L CA 1.619 56.394 54.840 -0.109 0.000 0.757 180 L CB -0.385 41.576 42.059 -0.163 0.000 0.899 180 L HN 0.326 nan 8.230 nan 0.000 0.434 181 M N -0.616 118.972 119.600 -0.020 0.000 2.633 181 M HA 0.162 4.642 4.480 -0.000 0.000 0.226 181 M C 1.035 177.365 176.300 0.051 0.000 1.137 181 M CA 0.584 55.907 55.300 0.038 0.000 1.020 181 M CB 0.093 32.745 32.600 0.087 0.000 1.675 181 M HN 0.363 nan 8.290 nan 0.000 0.500 182 G N 1.308 110.132 108.800 0.039 0.000 2.212 182 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 182 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 182 G C 0.046 175.004 174.900 0.097 0.000 1.062 182 G CA 0.298 45.438 45.100 0.067 0.000 0.815 182 G HN 0.493 nan 8.290 nan 0.000 0.497 183 S N -0.814 114.957 115.700 0.119 0.000 2.549 183 S HA 0.503 4.973 4.470 -0.000 0.000 0.283 183 S C 1.344 176.112 174.600 0.280 0.000 1.320 183 S CA 0.058 58.371 58.200 0.187 0.000 1.058 183 S CB 0.468 63.806 63.200 0.230 0.000 0.882 183 S HN 0.471 nan 8.310 nan 0.000 0.498 184 R N 1.993 122.579 120.500 0.143 0.000 2.629 184 R HA 0.140 4.480 4.340 -0.000 0.000 0.386 184 R C 0.674 176.930 176.300 -0.074 0.000 1.071 184 R CA 0.349 56.461 56.100 0.020 0.000 1.104 184 R CB 0.516 30.752 30.300 -0.107 0.000 1.370 184 R HN 0.765 nan 8.270 nan 0.000 0.574 185 T N -2.768 111.788 114.554 0.004 0.000 3.332 185 T HA 0.105 4.455 4.350 -0.000 0.000 0.304 185 T C 0.247 174.945 174.700 -0.003 0.000 0.971 185 T CA -0.681 61.400 62.100 -0.032 0.000 0.954 185 T CB -0.227 68.643 68.868 0.003 0.000 1.175 185 T HN 0.181 nan 8.240 nan 0.000 0.519 186 Y N 0.493 120.820 120.300 0.044 0.000 2.385 186 Y HA 0.737 5.287 4.550 -0.000 0.000 0.346 186 Y C 0.686 176.539 175.900 -0.079 0.000 1.270 186 Y CA -0.830 57.257 58.100 -0.022 0.000 1.472 186 Y CB 0.155 38.588 38.460 -0.046 0.000 1.354 186 Y HN 0.142 nan 8.280 nan 0.000 0.611 187 S N -0.947 114.741 115.700 -0.020 0.000 3.081 187 S HA 0.279 4.749 4.470 -0.000 0.000 0.316 187 S C 1.044 175.502 174.600 -0.237 0.000 1.089 187 S CA -0.075 57.991 58.200 -0.224 0.000 0.897 187 S CB 0.754 63.882 63.200 -0.121 0.000 1.358 187 S HN 0.894 nan 8.310 nan 0.000 0.678 188 T N 2.566 116.961 114.554 -0.266 0.000 2.719 188 T HA -0.270 4.080 4.350 -0.000 0.000 0.254 188 T C 1.966 176.520 174.700 -0.243 0.000 1.106 188 T CA 2.994 64.865 62.100 -0.382 0.000 1.146 188 T CB -1.392 67.176 68.868 -0.500 0.000 0.839 188 T HN 0.816 nan 8.240 nan 0.000 0.473 189 S N 1.424 117.031 115.700 -0.155 0.000 2.392 189 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 189 S C 1.959 176.555 174.600 -0.006 0.000 1.041 189 S CA 1.497 59.648 58.200 -0.081 0.000 1.026 189 S CB -0.948 62.205 63.200 -0.080 0.000 0.845 189 S HN 0.635 nan 8.310 nan 0.000 0.465 190 I N 1.947 122.520 120.570 0.005 0.000 2.248 190 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 190 I C 1.689 177.849 176.117 0.071 0.000 1.107 190 I CA 2.100 63.389 61.300 -0.017 0.000 1.373 190 I CB -0.280 37.667 38.000 -0.089 0.000 1.055 190 I HN 0.213 nan 8.210 nan 0.000 0.418 191 D N 0.630 121.100 120.400 0.117 0.000 2.123 191 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 191 D C 2.260 178.641 176.300 0.134 0.000 0.976 191 D CA 0.979 55.063 54.000 0.139 0.000 0.831 191 D CB -0.046 40.882 40.800 0.212 0.000 0.974 191 D HN 0.293 nan 8.370 nan 0.000 0.469 192 I N 0.964 121.612 120.570 0.130 0.000 2.151 192 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 192 I C 2.438 178.612 176.117 0.095 0.000 1.080 192 I CA 0.913 62.263 61.300 0.082 0.000 1.339 192 I CB -1.214 36.803 38.000 0.028 0.000 1.039 192 I HN 0.317 nan 8.210 nan 0.000 0.409 193 W N 2.285 123.565 121.300 -0.033 0.000 2.321 193 W HA -0.265 4.395 4.660 -0.000 0.000 0.306 193 W C 2.528 179.072 176.519 0.043 0.000 1.217 193 W CA 2.110 59.449 57.345 -0.011 0.000 1.257 193 W CB -0.401 29.047 29.460 -0.020 0.000 1.145 193 W HN 0.141 nan 8.180 nan 0.000 0.509 194 S N 0.643 116.491 115.700 0.247 0.000 2.368 194 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 194 S C 1.871 176.481 174.600 0.017 0.000 1.030 194 S CA 1.740 60.043 58.200 0.171 0.000 0.999 194 S CB -1.079 62.205 63.200 0.140 0.000 0.844 194 S HN 0.349 nan 8.310 nan 0.000 0.459 195 C N 1.845 121.137 119.300 -0.013 0.000 2.413 195 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 195 C C 2.952 177.898 174.990 -0.074 0.000 1.265 195 C CA 0.416 59.414 59.018 -0.033 0.000 1.752 195 C CB -1.893 25.844 27.740 -0.004 0.000 1.998 195 C HN 0.725 nan 8.230 nan 0.000 0.489 196 G N -0.396 108.304 108.800 -0.166 0.000 2.421 196 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 196 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 196 G C 1.552 176.302 174.900 -0.251 0.000 1.171 196 G CA 1.467 46.400 45.100 -0.278 0.000 0.775 196 G HN 0.588 nan 8.290 nan 0.000 0.543 197 C N 0.735 119.902 119.300 -0.223 0.000 2.453 197 C HA 0.027 4.487 4.460 -0.000 0.000 0.277 197 C C 2.764 177.794 174.990 0.066 0.000 1.262 197 C CA 0.052 59.025 59.018 -0.075 0.000 1.718 197 C CB -0.889 26.941 27.740 0.150 0.000 2.031 197 C HN 0.376 nan 8.230 nan 0.000 0.480 198 I N 1.033 121.654 120.570 0.083 0.000 2.087 198 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 198 I C 2.484 178.625 176.117 0.041 0.000 1.054 198 I CA 1.526 62.850 61.300 0.041 0.000 1.311 198 I CB -1.761 36.215 38.000 -0.040 0.000 1.024 198 I HN 0.357 nan 8.210 nan 0.000 0.402 199 L N 0.650 121.885 121.223 0.021 0.000 1.963 199 L HA -0.301 4.039 4.340 -0.000 0.000 0.220 199 L C 2.701 179.565 176.870 -0.010 0.000 1.076 199 L CA 2.289 57.150 54.840 0.035 0.000 0.772 199 L CB -0.449 41.608 42.059 -0.003 0.000 0.892 199 L HN 0.290 nan 8.230 nan 0.000 0.435 200 A N -1.008 121.759 122.820 -0.088 0.000 1.986 200 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 200 A C 2.174 179.714 177.584 -0.073 0.000 1.171 200 A CA 2.155 54.118 52.037 -0.124 0.000 0.640 200 A CB -0.667 18.195 19.000 -0.230 0.000 0.811 200 A HN 0.663 nan 8.150 nan 0.000 0.451 201 E N -0.805 119.377 120.200 -0.029 0.000 2.072 201 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 201 E C 2.055 178.686 176.600 0.050 0.000 0.982 201 E CA 0.925 57.332 56.400 0.012 0.000 0.803 201 E CB -0.184 29.571 29.700 0.092 0.000 0.755 201 E HN 0.642 nan 8.360 nan 0.000 0.453 202 M N 0.366 120.014 119.600 0.079 0.000 2.149 202 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 202 M C 2.152 178.518 176.300 0.110 0.000 1.064 202 M CA 1.285 56.660 55.300 0.125 0.000 1.102 202 M CB -0.260 32.445 32.600 0.176 0.000 1.369 202 M HN 0.236 nan 8.290 nan 0.000 0.408 203 I N -0.516 120.096 120.570 0.070 0.000 2.141 203 I HA -0.239 3.931 4.170 -0.000 0.000 0.236 203 I C 2.723 178.874 176.117 0.055 0.000 1.071 203 I CA 1.829 63.163 61.300 0.056 0.000 1.345 203 I CB -0.941 37.067 38.000 0.013 0.000 1.066 203 I HN 0.372 nan 8.210 nan 0.000 0.406 204 T N -1.588 112.992 114.554 0.043 0.000 2.732 204 T HA 0.138 4.488 4.350 -0.000 0.000 0.261 204 T C 1.668 176.392 174.700 0.040 0.000 1.040 204 T CA 1.366 63.511 62.100 0.076 0.000 1.145 204 T CB -0.115 68.801 68.868 0.080 0.000 0.866 204 T HN 0.581 nan 8.240 nan 0.000 0.427 205 G N 1.890 110.696 108.800 0.010 0.000 2.796 205 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.198 205 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.198 205 G C 0.038 174.918 174.900 -0.032 0.000 1.062 205 G CA -0.090 45.011 45.100 0.001 0.000 0.752 205 G HN 0.951 nan 8.290 nan 0.000 0.487 206 K N 1.343 121.683 120.400 -0.100 0.000 2.098 206 K HA 0.677 4.997 4.320 -0.000 0.000 0.258 206 K C -3.074 173.428 176.600 -0.164 0.000 0.973 206 K CA -2.008 54.191 56.287 -0.147 0.000 0.898 206 K CB 2.160 34.522 32.500 -0.230 0.000 1.057 206 K HN 0.047 nan 8.250 nan 0.000 0.447 207 P HA -0.086 nan 4.420 nan 0.000 0.265 207 P C 0.340 177.401 177.300 -0.398 0.000 1.193 207 P CA -0.338 62.605 63.100 -0.261 0.000 0.765 207 P CB 0.412 31.845 31.700 -0.446 0.000 0.823 208 L N 3.962 124.917 121.223 -0.446 0.000 2.083 208 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 208 L C 0.411 176.758 176.870 -0.871 0.000 1.083 208 L CA 1.727 56.133 54.840 -0.724 0.000 0.752 208 L CB -0.614 40.851 42.059 -0.989 0.000 0.899 208 L HN 0.270 nan 8.230 nan 0.000 0.433 209 F N 0.824 120.598 119.950 -0.294 0.000 2.550 209 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 209 F C -2.147 173.349 175.800 -0.508 0.000 1.219 209 F CA -1.956 55.878 58.000 -0.276 0.000 1.203 209 F CB 0.538 39.468 39.000 -0.117 0.000 1.436 209 F HN -0.032 nan 8.300 nan 0.000 0.541 210 P HA 0.211 nan 4.420 nan 0.000 0.256 210 P C 0.168 177.241 177.300 -0.378 0.000 1.689 210 P CA 0.138 62.649 63.100 -0.981 0.000 1.124 210 P CB 0.931 32.138 31.700 -0.822 0.000 1.766 211 G N 1.232 109.971 108.800 -0.101 0.000 2.420 211 G HA2 0.403 4.363 3.960 -0.000 0.000 0.331 211 G HA3 0.403 4.363 3.960 -0.000 0.000 0.331 211 G C 0.632 175.698 174.900 0.277 0.000 1.168 211 G CA -0.330 44.837 45.100 0.112 0.000 0.936 211 G HN 0.157 nan 8.290 nan 0.000 0.479 212 T N 0.608 115.258 114.554 0.160 0.000 2.852 212 T HA 0.026 4.376 4.350 -0.000 0.000 0.256 212 T C 0.834 175.590 174.700 0.092 0.000 1.038 212 T CA 1.222 63.406 62.100 0.141 0.000 1.141 212 T CB -0.165 68.754 68.868 0.085 0.000 0.869 212 T HN 0.764 nan 8.240 nan 0.000 0.439 213 N N 0.796 119.533 118.700 0.061 0.000 2.509 213 N HA 0.285 5.025 4.740 -0.000 0.000 0.280 213 N C -0.056 175.463 175.510 0.014 0.000 1.306 213 N CA -0.659 52.410 53.050 0.031 0.000 0.782 213 N CB 0.776 39.275 38.487 0.019 0.000 1.493 213 N HN -0.103 nan 8.380 nan 0.000 0.498 214 D N -0.672 119.727 120.400 -0.002 0.000 2.221 214 D HA -0.232 4.408 4.640 -0.000 0.000 0.204 214 D C 0.989 177.263 176.300 -0.042 0.000 0.982 214 D CA 1.291 55.275 54.000 -0.025 0.000 0.857 214 D CB -0.038 40.748 40.800 -0.023 0.000 0.934 214 D HN 0.696 nan 8.370 nan 0.000 0.475 215 E N 0.810 120.995 120.200 -0.026 0.000 2.046 215 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 215 E C 2.022 178.599 176.600 -0.038 0.000 0.982 215 E CA 1.165 57.549 56.400 -0.028 0.000 0.800 215 E CB -0.111 29.582 29.700 -0.013 0.000 0.756 215 E HN 0.451 nan 8.360 nan 0.000 0.449 216 E N -0.563 119.622 120.200 -0.025 0.000 2.122 216 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 216 E C 1.940 178.511 176.600 -0.048 0.000 0.977 216 E CA 0.680 57.066 56.400 -0.024 0.000 0.820 216 E CB 0.030 29.730 29.700 0.001 0.000 0.770 216 E HN 0.091 nan 8.360 nan 0.000 0.462 217 Q N 0.991 120.766 119.800 -0.042 0.000 2.135 217 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 217 Q C 2.024 177.903 176.000 -0.202 0.000 0.981 217 Q CA 1.324 57.090 55.803 -0.062 0.000 0.856 217 Q CB -0.318 28.415 28.738 -0.008 0.000 0.902 217 Q HN 0.357 nan 8.270 nan 0.000 0.425 218 L N -0.171 120.904 121.223 -0.247 0.000 2.027 218 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 218 L C 2.496 179.032 176.870 -0.557 0.000 1.074 218 L CA 1.556 56.113 54.840 -0.472 0.000 0.745 218 L CB -0.414 41.426 42.059 -0.364 0.000 0.898 218 L HN 0.309 nan 8.230 nan 0.000 0.433 219 K N 0.294 120.544 120.400 -0.250 0.000 2.020 219 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 219 K C 2.166 178.723 176.600 -0.072 0.000 1.050 219 K CA 1.605 57.836 56.287 -0.095 0.000 0.929 219 K CB -0.234 32.254 32.500 -0.019 0.000 0.714 219 K HN 0.215 nan 8.250 nan 0.000 0.443 220 L N 0.901 122.078 121.223 -0.077 0.000 2.081 220 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 220 L C 2.328 179.189 176.870 -0.015 0.000 1.080 220 L CA 1.254 56.101 54.840 0.013 0.000 0.754 220 L CB -0.208 41.890 42.059 0.065 0.000 0.893 220 L HN 0.286 nan 8.230 nan 0.000 0.433 221 I N -1.538 118.819 120.570 -0.354 0.000 2.233 221 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 221 I C 2.032 178.140 176.117 -0.016 0.000 1.093 221 I CA 1.340 62.325 61.300 -0.526 0.000 1.380 221 I CB -0.243 37.331 38.000 -0.710 0.000 1.067 221 I HN 0.106 nan 8.210 nan 0.000 0.413 222 F N 0.499 120.435 119.950 -0.023 0.000 2.451 222 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 222 F C 1.921 177.754 175.800 0.055 0.000 1.101 222 F CA 0.096 58.114 58.000 0.031 0.000 1.436 222 F CB -0.183 38.827 39.000 0.016 0.000 1.074 222 F HN 0.135 nan 8.300 nan 0.000 0.553 223 D N 0.320 120.854 120.400 0.222 0.000 2.317 223 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 223 D C 1.989 178.391 176.300 0.170 0.000 0.966 223 D CA 1.021 55.120 54.000 0.165 0.000 0.876 223 D CB 0.247 41.121 40.800 0.123 0.000 0.927 223 D HN 0.343 nan 8.370 nan 0.000 0.519 224 I N -0.651 120.054 120.570 0.226 0.000 4.032 224 I HA 0.033 4.203 4.170 -0.000 0.000 0.313 224 I C 1.393 177.643 176.117 0.222 0.000 1.272 224 I CA 0.255 61.691 61.300 0.226 0.000 1.307 224 I CB 0.418 38.609 38.000 0.319 0.000 1.155 224 I HN -0.157 nan 8.210 nan 0.000 0.431 225 M N 0.919 120.679 119.600 0.267 0.000 2.313 225 M HA 0.360 4.840 4.480 -0.000 0.000 0.273 225 M C 0.862 177.303 176.300 0.235 0.000 1.049 225 M CA 0.181 55.644 55.300 0.271 0.000 1.004 225 M CB -0.078 32.732 32.600 0.350 0.000 1.461 225 M HN 0.204 nan 8.290 nan 0.000 0.514 226 G N 1.799 110.722 108.800 0.205 0.000 2.860 226 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.553 226 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.553 226 G C -0.066 174.858 174.900 0.040 0.000 1.439 226 G CA -0.197 44.976 45.100 0.121 0.000 0.879 226 G HN 0.477 nan 8.290 nan 0.000 0.545 227 T N -0.271 114.199 114.554 -0.141 0.000 2.868 227 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 227 T C -2.165 172.321 174.700 -0.355 0.000 1.028 227 T CA -0.745 61.048 62.100 -0.511 0.000 1.059 227 T CB 1.291 69.932 68.868 -0.378 0.000 0.991 227 T HN 0.562 nan 8.240 nan 0.000 0.531 228 P HA 0.137 nan 4.420 nan 0.000 0.265 228 P C -0.292 176.947 177.300 -0.102 0.000 1.193 228 P CA -0.275 62.724 63.100 -0.169 0.000 0.765 228 P CB 0.245 31.715 31.700 -0.383 0.000 0.823 229 N N 3.275 121.995 118.700 0.032 0.000 2.415 229 N HA -0.014 4.726 4.740 -0.000 0.000 0.246 229 N C 1.045 176.554 175.510 -0.002 0.000 1.078 229 N CA 0.026 53.089 53.050 0.021 0.000 0.942 229 N CB 0.373 38.900 38.487 0.067 0.000 1.140 229 N HN 0.293 nan 8.380 nan 0.000 0.501 230 E N 1.384 121.544 120.200 -0.067 0.000 2.130 230 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 230 E C 0.888 177.463 176.600 -0.041 0.000 0.998 230 E CA 1.027 57.365 56.400 -0.105 0.000 0.806 230 E CB -0.017 29.635 29.700 -0.079 0.000 0.738 230 E HN 0.442 nan 8.360 nan 0.000 0.459 231 S N -0.108 115.589 115.700 -0.004 0.000 2.446 231 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 231 S C 1.761 176.386 174.600 0.040 0.000 1.016 231 S CA 0.163 58.370 58.200 0.012 0.000 0.943 231 S CB 0.193 63.398 63.200 0.008 0.000 0.786 231 S HN 0.148 nan 8.310 nan 0.000 0.508 232 L N -0.683 120.582 121.223 0.071 0.000 2.640 232 L HA 0.309 4.649 4.340 -0.000 0.000 0.230 232 L C -0.200 176.784 176.870 0.190 0.000 1.123 232 L CA -0.110 54.788 54.840 0.097 0.000 0.900 232 L CB 0.359 42.465 42.059 0.079 0.000 1.146 232 L HN 0.361 nan 8.230 nan 0.000 0.484 233 W N 1.794 123.063 121.300 -0.050 0.000 1.982 233 W HA 0.387 5.047 4.660 -0.000 0.000 0.299 233 W C -2.873 173.588 176.519 -0.096 0.000 1.011 233 W CA -2.306 55.000 57.345 -0.065 0.000 1.324 233 W CB 0.694 30.114 29.460 -0.066 0.000 1.372 233 W HN -0.163 nan 8.180 nan 0.000 0.323 234 P HA 0.017 nan 4.420 nan 0.000 0.241 234 P C 1.404 178.647 177.300 -0.095 0.000 1.191 234 P CA 1.058 64.126 63.100 -0.053 0.000 0.771 234 P CB 0.522 32.219 31.700 -0.004 0.000 0.929 235 S N -0.702 115.032 115.700 0.057 0.000 2.481 235 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 235 S C 1.794 176.259 174.600 -0.226 0.000 0.996 235 S CA 0.387 58.625 58.200 0.063 0.000 0.942 235 S CB -0.949 62.465 63.200 0.356 0.000 0.768 235 S HN 0.031 nan 8.310 nan 0.000 0.520 236 V N 2.782 122.194 119.914 -0.836 0.000 2.759 236 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 236 V C 2.410 177.834 176.094 -1.116 0.000 1.080 236 V CA 1.989 63.513 62.300 -1.293 0.000 1.101 236 V CB -0.739 29.872 31.823 -2.020 0.000 0.698 236 V HN 0.760 nan 8.190 nan 0.000 0.477 237 T N -4.034 110.059 114.554 -0.768 0.000 3.148 237 T HA 0.032 4.382 4.350 -0.000 0.000 0.253 237 T C 1.480 176.054 174.700 -0.211 0.000 1.134 237 T CA 0.529 62.311 62.100 -0.530 0.000 1.051 237 T CB -0.144 68.562 68.868 -0.270 0.000 0.959 237 T HN 0.485 nan 8.240 nan 0.000 0.525 238 K N 0.238 120.521 120.400 -0.195 0.000 2.360 238 K HA 0.345 4.665 4.320 -0.000 0.000 0.196 238 K C 0.188 176.770 176.600 -0.030 0.000 1.049 238 K CA -0.140 56.105 56.287 -0.070 0.000 1.049 238 K CB 0.334 32.809 32.500 -0.042 0.000 0.881 238 K HN 0.385 nan 8.250 nan 0.000 0.542 239 L N 3.630 124.817 121.223 -0.060 0.000 2.410 239 L HA 0.073 4.413 4.340 -0.000 0.000 0.273 239 L C -1.307 175.608 176.870 0.074 0.000 1.144 239 L CA -1.368 53.482 54.840 0.016 0.000 0.863 239 L CB 0.391 42.455 42.059 0.008 0.000 1.140 239 L HN -0.081 nan 8.230 nan 0.000 0.463 240 P HA -0.176 nan 4.420 nan 0.000 0.216 240 P C 0.593 177.935 177.300 0.070 0.000 1.150 240 P CA 1.408 64.548 63.100 0.066 0.000 0.837 240 P CB 0.233 31.966 31.700 0.056 0.000 0.786 241 K N -1.203 119.242 120.400 0.075 0.000 2.684 241 K HA 0.092 4.412 4.320 -0.000 0.000 0.215 241 K C 0.073 176.727 176.600 0.089 0.000 1.073 241 K CA -0.523 55.799 56.287 0.059 0.000 1.197 241 K CB -0.393 32.131 32.500 0.040 0.000 0.955 241 K HN 0.209 nan 8.250 nan 0.000 0.473 242 Y N 0.596 120.879 120.300 -0.028 0.000 2.310 242 Y HA 0.241 4.791 4.550 -0.000 0.000 0.326 242 Y C -0.389 175.484 175.900 -0.045 0.000 1.151 242 Y CA -0.994 57.077 58.100 -0.049 0.000 1.195 242 Y CB 0.773 39.169 38.460 -0.107 0.000 1.210 242 Y HN -0.068 nan 8.280 nan 0.000 0.483 243 N N 7.158 125.383 118.700 -0.793 0.000 2.485 243 N HA 0.353 5.093 4.740 -0.000 0.000 0.243 243 N C -2.344 172.490 175.510 -1.127 0.000 0.987 243 N CA -2.679 49.940 53.050 -0.719 0.000 0.940 243 N CB 1.543 39.834 38.487 -0.327 0.000 1.122 243 N HN 0.404 nan 8.380 nan 0.000 0.509 244 P HA 0.012 nan 4.420 nan 0.000 0.230 244 P C -0.626 176.527 177.300 -0.246 0.000 1.158 244 P CA 0.955 63.772 63.100 -0.471 0.000 0.769 244 P CB 0.085 31.690 31.700 -0.159 0.000 0.807 245 N N 0.111 118.668 118.700 -0.239 0.000 2.480 245 N HA 0.163 4.903 4.740 -0.000 0.000 0.281 245 N C 0.200 175.632 175.510 -0.129 0.000 1.381 245 N CA -0.337 52.628 53.050 -0.142 0.000 0.903 245 N CB 0.422 38.850 38.487 -0.098 0.000 1.274 245 N HN 0.163 nan 8.380 nan 0.000 0.505 246 I N -1.070 119.404 120.570 -0.160 0.000 2.813 246 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 246 I C 0.336 176.410 176.117 -0.072 0.000 1.196 246 I CA -0.311 60.925 61.300 -0.108 0.000 1.421 246 I CB 0.356 38.286 38.000 -0.117 0.000 1.365 246 I HN -0.069 nan 8.210 nan 0.000 0.591 247 Q N 4.891 124.666 119.800 -0.042 0.000 2.281 247 Q HA 0.118 4.458 4.340 -0.000 0.000 0.267 247 Q C -0.753 175.230 176.000 -0.027 0.000 1.053 247 Q CA -0.057 55.730 55.803 -0.027 0.000 0.905 247 Q CB 0.631 29.364 28.738 -0.010 0.000 1.195 247 Q HN 0.548 nan 8.270 nan 0.000 0.398 248 Q N 3.084 122.863 119.800 -0.035 0.000 2.288 248 Q HA 0.330 4.669 4.340 -0.000 0.000 0.254 248 Q C -0.511 175.478 176.000 -0.018 0.000 0.932 248 Q CA 0.123 55.899 55.803 -0.044 0.000 0.902 248 Q CB 1.069 29.780 28.738 -0.047 0.000 1.203 248 Q HN 0.355 nan 8.270 nan 0.000 0.415 249 R N 2.310 122.802 120.500 -0.013 0.000 2.599 249 R HA 0.459 4.799 4.340 -0.000 0.000 0.295 249 R C -2.501 173.815 176.300 0.026 0.000 0.963 249 R CA -2.025 54.087 56.100 0.020 0.000 0.883 249 R CB 1.278 31.610 30.300 0.053 0.000 1.171 249 R HN 0.430 nan 8.270 nan 0.000 0.450 250 P HA 0.157 nan 4.420 nan 0.000 0.276 250 P C -2.496 174.839 177.300 0.059 0.000 1.235 250 P CA -1.703 61.419 63.100 0.037 0.000 0.772 250 P CB 0.294 32.012 31.700 0.030 0.000 0.871 251 P HA 0.059 nan 4.420 nan 0.000 0.253 251 P C 0.419 177.770 177.300 0.086 0.000 1.170 251 P CA 0.545 63.704 63.100 0.098 0.000 0.806 251 P CB 0.077 31.840 31.700 0.104 0.000 0.775 252 R N 2.648 123.201 120.500 0.088 0.000 2.643 252 R HA 0.025 4.365 4.340 -0.000 0.000 0.270 252 R C 0.579 176.918 176.300 0.066 0.000 1.061 252 R CA -0.250 55.891 56.100 0.068 0.000 1.107 252 R CB 0.199 30.538 30.300 0.064 0.000 0.999 252 R HN 0.404 nan 8.270 nan 0.000 0.460 253 D N 3.505 123.933 120.400 0.048 0.000 2.383 253 D HA -0.103 4.537 4.640 -0.000 0.000 0.275 253 D C 1.066 177.382 176.300 0.027 0.000 1.344 253 D CA 0.404 54.430 54.000 0.044 0.000 0.984 253 D CB 0.458 41.274 40.800 0.026 0.000 1.104 253 D HN 0.461 nan 8.370 nan 0.000 0.524 254 L N 4.259 125.504 121.223 0.037 0.000 2.129 254 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 254 L C 2.379 179.212 176.870 -0.061 0.000 1.087 254 L CA 1.275 56.098 54.840 -0.029 0.000 0.757 254 L CB 0.072 42.068 42.059 -0.106 0.000 0.896 254 L HN 0.378 nan 8.230 nan 0.000 0.434 255 R N -1.166 119.315 120.500 -0.031 0.000 2.090 255 R HA -0.126 4.214 4.340 -0.000 0.000 0.228 255 R C 2.129 178.394 176.300 -0.059 0.000 1.110 255 R CA 0.969 57.041 56.100 -0.047 0.000 0.973 255 R CB -0.226 30.062 30.300 -0.019 0.000 0.869 255 R HN 0.433 nan 8.270 nan 0.000 0.440 256 Q N 0.312 120.086 119.800 -0.044 0.000 2.230 256 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 256 Q C 2.240 178.192 176.000 -0.081 0.000 0.963 256 Q CA 0.936 56.706 55.803 -0.055 0.000 0.866 256 Q CB -0.145 28.575 28.738 -0.030 0.000 0.931 256 Q HN 0.214 nan 8.270 nan 0.000 0.452 257 V N 0.974 120.846 119.914 -0.070 0.000 2.270 257 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 257 V C 2.263 178.285 176.094 -0.120 0.000 1.043 257 V CA 1.517 63.776 62.300 -0.067 0.000 1.014 257 V CB -0.526 31.267 31.823 -0.049 0.000 0.645 257 V HN 0.220 nan 8.190 nan 0.000 0.447 258 L N -0.774 120.372 121.223 -0.128 0.000 2.249 258 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 258 L C 2.514 179.262 176.870 -0.205 0.000 1.090 258 L CA 0.787 55.552 54.840 -0.126 0.000 0.802 258 L CB -0.611 41.386 42.059 -0.104 0.000 0.947 258 L HN 0.286 nan 8.230 nan 0.000 0.453 259 Q N 1.066 120.753 119.800 -0.188 0.000 2.112 259 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 259 Q C -0.539 175.334 176.000 -0.211 0.000 0.987 259 Q CA 2.147 57.856 55.803 -0.158 0.000 0.858 259 Q CB -1.201 27.471 28.738 -0.110 0.000 0.905 259 Q HN 0.289 nan 8.270 nan 0.000 0.420 260 P HA -0.170 nan 4.420 nan 0.000 0.215 260 P C -0.033 177.124 177.300 -0.239 0.000 1.153 260 P CA 1.703 64.610 63.100 -0.322 0.000 0.853 260 P CB -0.349 31.104 31.700 -0.412 0.000 0.788 261 H N -1.387 117.665 119.070 -0.030 0.000 2.566 261 H HA 0.285 4.841 4.556 -0.000 0.000 0.280 261 H C 0.323 175.641 175.328 -0.016 0.000 1.042 261 H CA 0.038 56.070 56.048 -0.027 0.000 1.168 261 H CB -0.331 29.408 29.762 -0.039 0.000 1.340 261 H HN 0.054 nan 8.280 nan 0.000 0.597 262 T N 0.023 114.594 114.554 0.028 0.000 3.109 262 T HA 0.130 4.480 4.350 -0.000 0.000 0.311 262 T C -0.240 174.465 174.700 0.009 0.000 1.011 262 T CA -0.962 61.154 62.100 0.028 0.000 1.026 262 T CB 1.046 69.930 68.868 0.026 0.000 1.047 262 T HN 0.209 nan 8.240 nan 0.000 0.448 263 K N 3.311 123.722 120.400 0.018 0.000 3.165 263 K HA 0.248 4.568 4.320 -0.000 0.000 0.270 263 K C -0.252 176.356 176.600 0.013 0.000 1.111 263 K CA 0.154 56.447 56.287 0.011 0.000 1.216 263 K CB 0.109 32.618 32.500 0.014 0.000 1.229 263 K HN 0.595 nan 8.250 nan 0.000 0.435 264 E N 0.219 120.427 120.200 0.014 0.000 2.290 264 E HA 0.229 4.579 4.350 -0.000 0.000 0.274 264 E C -2.712 173.896 176.600 0.013 0.000 0.889 264 E CA -2.364 54.047 56.400 0.019 0.000 0.760 264 E CB 1.984 31.704 29.700 0.034 0.000 1.206 264 E HN -0.039 nan 8.360 nan 0.000 0.419 265 P HA 0.008 nan 4.420 nan 0.000 0.264 265 P C -0.890 176.420 177.300 0.016 0.000 1.193 265 P CA 0.231 63.337 63.100 0.009 0.000 0.763 265 P CB 0.401 32.109 31.700 0.014 0.000 0.810 266 L N 3.849 125.071 121.223 -0.001 0.000 2.321 266 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 266 L C 0.702 177.566 176.870 -0.010 0.000 1.050 266 L CA -0.857 53.976 54.840 -0.012 0.000 0.893 266 L CB 0.152 42.185 42.059 -0.044 0.000 1.272 266 L HN 0.395 nan 8.230 nan 0.000 0.435 267 D N 1.882 122.291 120.400 0.016 0.000 2.372 267 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 267 D C 1.289 177.598 176.300 0.015 0.000 1.121 267 D CA -0.388 53.628 54.000 0.027 0.000 0.898 267 D CB 1.766 42.599 40.800 0.056 0.000 1.202 267 D HN 0.438 nan 8.370 nan 0.000 0.428 268 G N 1.267 110.083 108.800 0.027 0.000 2.564 268 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 268 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 268 G C 1.294 176.230 174.900 0.061 0.000 1.124 268 G CA 0.437 45.559 45.100 0.036 0.000 0.764 268 G HN 0.588 nan 8.290 nan 0.000 0.550 269 N N 0.325 119.071 118.700 0.076 0.000 2.216 269 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 269 N C 2.022 177.606 175.510 0.122 0.000 1.017 269 N CA 1.069 54.204 53.050 0.142 0.000 0.861 269 N CB -0.143 38.454 38.487 0.183 0.000 0.986 269 N HN 0.334 nan 8.380 nan 0.000 0.428 270 L N -0.704 120.450 121.223 -0.115 0.000 2.249 270 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 270 L C 1.694 178.398 176.870 -0.278 0.000 1.090 270 L CA 1.150 55.664 54.840 -0.544 0.000 0.802 270 L CB -0.437 41.091 42.059 -0.885 0.000 0.947 270 L HN 0.008 nan 8.230 nan 0.000 0.453 271 M N -0.201 119.327 119.600 -0.121 0.000 2.374 271 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 271 M C 1.685 178.034 176.300 0.080 0.000 1.067 271 M CA 1.330 56.600 55.300 -0.049 0.000 1.103 271 M CB -1.145 31.456 32.600 0.001 0.000 1.402 271 M HN 0.451 nan 8.290 nan 0.000 0.444 272 D N 0.019 120.487 120.400 0.114 0.000 2.085 272 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 272 D C 1.854 178.246 176.300 0.154 0.000 0.981 272 D CA 1.046 55.159 54.000 0.188 0.000 0.834 272 D CB -0.103 40.844 40.800 0.246 0.000 0.992 272 D HN 0.224 nan 8.370 nan 0.000 0.457 273 F N 0.372 120.241 119.950 -0.134 0.000 2.043 273 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 273 F C 2.041 177.638 175.800 -0.337 0.000 1.121 273 F CA 1.225 58.907 58.000 -0.530 0.000 1.199 273 F CB -0.366 38.114 39.000 -0.866 0.000 0.968 273 F HN 0.069 nan 8.300 nan 0.000 0.478 274 L N 0.113 121.139 121.223 -0.328 0.000 2.187 274 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 274 L C 2.403 179.065 176.870 -0.346 0.000 1.100 274 L CA 1.743 56.347 54.840 -0.392 0.000 0.765 274 L CB -1.102 40.757 42.059 -0.332 0.000 0.904 274 L HN 0.258 nan 8.230 nan 0.000 0.437 275 H N -0.876 118.071 119.070 -0.206 0.000 2.307 275 H HA -0.015 4.541 4.556 -0.000 0.000 0.303 275 H C 2.034 177.274 175.328 -0.147 0.000 1.073 275 H CA 1.389 57.358 56.048 -0.132 0.000 1.338 275 H CB -0.565 29.161 29.762 -0.061 0.000 1.389 275 H HN 0.428 nan 8.280 nan 0.000 0.503 276 G N 1.072 109.848 108.800 -0.041 0.000 2.556 276 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 276 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 276 G C 1.756 176.572 174.900 -0.139 0.000 1.156 276 G CA 1.177 46.224 45.100 -0.088 0.000 0.766 276 G HN 0.215 nan 8.290 nan 0.000 0.583 277 L N -0.264 120.790 121.223 -0.283 0.000 2.093 277 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 277 L C 2.328 179.118 176.870 -0.133 0.000 1.085 277 L CA 0.861 55.555 54.840 -0.243 0.000 0.755 277 L CB -0.303 41.525 42.059 -0.386 0.000 0.904 277 L HN 0.134 nan 8.230 nan 0.000 0.435 278 L N -0.151 120.968 121.223 -0.172 0.000 2.688 278 L HA 0.100 4.440 4.340 -0.000 0.000 0.234 278 L C 0.429 177.405 176.870 0.177 0.000 1.192 278 L CA -0.328 54.402 54.840 -0.184 0.000 0.984 278 L CB -0.232 41.616 42.059 -0.351 0.000 1.232 278 L HN 0.235 nan 8.230 nan 0.000 0.465 279 Q N 0.392 120.308 119.800 0.194 0.000 2.361 279 Q HA 0.033 4.373 4.340 -0.000 0.000 0.276 279 Q C 1.210 177.355 176.000 0.242 0.000 1.022 279 Q CA 0.250 56.165 55.803 0.186 0.000 0.898 279 Q CB 1.618 30.385 28.738 0.048 0.000 1.246 279 Q HN 0.409 nan 8.270 nan 0.000 0.410 280 L N 1.267 122.588 121.223 0.164 0.000 2.044 280 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 280 L C 1.039 177.590 176.870 -0.532 0.000 1.075 280 L CA 0.624 55.497 54.840 0.054 0.000 0.747 280 L CB -0.306 41.953 42.059 0.334 0.000 0.903 280 L HN 0.598 nan 8.230 nan 0.000 0.435 281 N N 0.379 118.671 118.700 -0.681 0.000 2.452 281 N HA 0.032 4.772 4.740 -0.000 0.000 0.266 281 N C -1.856 173.224 175.510 -0.718 0.000 1.175 281 N CA -1.459 50.825 53.050 -1.277 0.000 0.945 281 N CB 1.298 39.316 38.487 -0.782 0.000 1.063 281 N HN -0.176 nan 8.380 nan 0.000 0.472 282 P HA -0.120 nan 4.420 nan 0.000 0.216 282 P C 0.347 177.500 177.300 -0.246 0.000 1.153 282 P CA 1.249 64.141 63.100 -0.347 0.000 0.858 282 P CB 0.252 31.795 31.700 -0.262 0.000 0.789 283 D N -1.834 118.406 120.400 -0.267 0.000 2.182 283 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 283 D C 1.660 177.882 176.300 -0.130 0.000 0.986 283 D CA 1.071 54.973 54.000 -0.162 0.000 0.847 283 D CB -0.450 40.267 40.800 -0.137 0.000 0.942 283 D HN 0.085 nan 8.370 nan 0.000 0.467 284 M N -0.013 119.490 119.600 -0.162 0.000 2.558 284 M HA 0.086 4.566 4.480 -0.000 0.000 0.255 284 M C 0.512 176.772 176.300 -0.066 0.000 1.113 284 M CA 0.265 55.506 55.300 -0.098 0.000 1.097 284 M CB -0.237 32.305 32.600 -0.097 0.000 1.426 284 M HN -0.181 nan 8.290 nan 0.000 0.488 285 R N 0.316 120.768 120.500 -0.080 0.000 2.641 285 R HA 0.282 4.622 4.340 -0.000 0.000 0.269 285 R C -0.495 175.779 176.300 -0.044 0.000 1.074 285 R CA -0.324 55.746 56.100 -0.050 0.000 1.133 285 R CB 0.409 30.683 30.300 -0.042 0.000 1.029 285 R HN -0.006 nan 8.270 nan 0.000 0.488 286 L N 1.629 122.826 121.223 -0.043 0.000 2.426 286 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 286 L C 0.067 176.923 176.870 -0.024 0.000 1.169 286 L CA 0.709 55.538 54.840 -0.020 0.000 0.836 286 L CB 1.045 43.080 42.059 -0.040 0.000 1.112 286 L HN 0.817 nan 8.230 nan 0.000 0.465 287 S N 2.736 118.433 115.700 -0.005 0.000 2.617 287 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 287 S C 1.193 175.808 174.600 0.025 0.000 1.292 287 S CA -0.210 57.973 58.200 -0.027 0.000 1.010 287 S CB 1.223 64.406 63.200 -0.028 0.000 0.944 287 S HN 0.779 nan 8.310 nan 0.000 0.536 288 A N 1.818 124.655 122.820 0.028 0.000 1.940 288 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 288 A C 2.162 179.773 177.584 0.045 0.000 1.176 288 A CA 1.850 53.931 52.037 0.074 0.000 0.631 288 A CB -0.919 18.166 19.000 0.143 0.000 0.814 288 A HN 0.959 nan 8.150 nan 0.000 0.446 289 K N -0.626 119.796 120.400 0.037 0.000 2.097 289 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 289 K C 2.235 178.899 176.600 0.107 0.000 1.049 289 K CA 1.668 57.977 56.287 0.036 0.000 0.933 289 K CB -0.176 32.359 32.500 0.059 0.000 0.717 289 K HN 0.643 nan 8.250 nan 0.000 0.442 290 Q N -0.391 119.495 119.800 0.143 0.000 2.079 290 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 290 Q C 2.098 178.281 176.000 0.305 0.000 0.974 290 Q CA 1.276 57.209 55.803 0.217 0.000 0.840 290 Q CB -0.089 28.747 28.738 0.163 0.000 0.898 290 Q HN 0.401 nan 8.270 nan 0.000 0.430 291 A N 1.020 124.013 122.820 0.288 0.000 1.908 291 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 291 A C 2.002 179.968 177.584 0.636 0.000 1.181 291 A CA 1.296 53.645 52.037 0.520 0.000 0.627 291 A CB -0.774 18.491 19.000 0.442 0.000 0.818 291 A HN 0.328 nan 8.150 nan 0.000 0.445 292 L N -0.925 120.451 121.223 0.255 0.000 2.362 292 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 292 L C 0.468 177.371 176.870 0.054 0.000 1.134 292 L CA 0.374 55.207 54.840 -0.012 0.000 0.807 292 L CB -0.428 41.363 42.059 -0.446 0.000 0.927 292 L HN 0.385 nan 8.230 nan 0.000 0.447 293 H N 0.042 119.322 119.070 0.350 0.000 2.486 293 H HA 0.393 4.949 4.556 -0.000 0.000 0.239 293 H C -0.899 174.653 175.328 0.373 0.000 1.480 293 H CA -0.095 56.143 56.048 0.316 0.000 1.324 293 H CB 0.016 29.901 29.762 0.204 0.000 1.486 293 H HN 0.101 nan 8.280 nan 0.000 0.544 294 H N 1.884 121.201 119.070 0.411 0.000 2.894 294 H HA 0.171 4.727 4.556 -0.000 0.000 0.367 294 H C -2.302 173.167 175.328 0.234 0.000 1.144 294 H CA -1.823 54.416 56.048 0.317 0.000 1.180 294 H CB 3.007 32.993 29.762 0.374 0.000 1.758 294 H HN 0.100 nan 8.280 nan 0.000 0.541 295 P HA -0.127 nan 4.420 nan 0.000 0.220 295 P C 1.246 178.663 177.300 0.195 0.000 1.144 295 P CA 0.942 64.065 63.100 0.038 0.000 0.800 295 P CB -0.047 31.607 31.700 -0.077 0.000 0.772 296 W N -0.966 120.419 121.300 0.140 0.000 2.519 296 W HA -0.002 4.658 4.660 -0.000 0.000 0.266 296 W C 0.952 177.329 176.519 -0.237 0.000 1.253 296 W CA 0.957 58.216 57.345 -0.143 0.000 1.274 296 W CB -0.467 28.718 29.460 -0.459 0.000 1.114 296 W HN -0.181 nan 8.180 nan 0.000 0.596 297 F N 0.006 119.965 119.950 0.014 0.000 2.727 297 F HA 0.314 4.841 4.527 -0.000 0.000 0.302 297 F C 2.109 177.952 175.800 0.072 0.000 1.097 297 F CA 0.209 58.167 58.000 -0.070 0.000 1.330 297 F CB -1.151 37.909 39.000 0.101 0.000 1.084 297 F HN -0.073 nan 8.300 nan 0.000 0.578 298 A N 0.463 123.418 122.820 0.224 0.000 2.225 298 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 298 A C 1.862 179.504 177.584 0.097 0.000 1.164 298 A CA 1.320 53.458 52.037 0.168 0.000 0.710 298 A CB -0.958 18.111 19.000 0.116 0.000 0.780 298 A HN 0.574 nan 8.150 nan 0.000 0.473 299 E N -1.923 118.322 120.200 0.074 0.000 2.437 299 E HA 0.171 4.521 4.350 -0.000 0.000 0.189 299 E C -0.376 176.084 176.600 -0.233 0.000 1.054 299 E CA -0.289 56.070 56.400 -0.069 0.000 0.874 299 E CB -0.196 29.425 29.700 -0.132 0.000 1.011 299 E HN 0.699 nan 8.360 nan 0.000 0.474 300 Y N 0.000 120.186 120.300 -0.190 0.000 2.660 300 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 300 Y CA 0.000 57.916 58.100 -0.307 0.000 1.940 300 Y CB 0.000 37.977 38.460 -0.805 0.000 1.050 300 Y HN 0.000 nan 8.280 nan 0.000 0.758