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 1gwt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFHDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP APFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRF IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DMDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 Q N 1.463 121.262 119.800 -0.001 0.000 2.492 1 Q HA 0.488 4.828 4.340 0.000 0.000 0.238 1 Q C -0.220 175.767 176.000 -0.023 0.000 1.045 1 Q CA -0.036 55.760 55.803 -0.012 0.000 0.934 1 Q CB 1.109 29.845 28.738 -0.003 0.000 1.276 1 Q HN 0.545 nan 8.270 nan 0.000 0.521 2 L N 0.779 121.977 121.223 -0.041 0.000 2.426 2 L HA 0.252 4.593 4.340 0.000 0.000 0.271 2 L C 0.390 177.250 176.870 -0.015 0.000 1.169 2 L CA 0.059 54.859 54.840 -0.067 0.000 0.836 2 L CB 0.674 42.694 42.059 -0.065 0.000 1.112 2 L HN 0.579 nan 8.230 nan 0.000 0.465 3 T N 2.027 116.580 114.554 -0.001 0.000 2.952 3 T HA 0.389 4.740 4.350 0.000 0.000 0.305 3 T C -2.249 172.483 174.700 0.054 0.000 1.064 3 T CA -1.552 60.574 62.100 0.043 0.000 1.008 3 T CB 2.059 70.971 68.868 0.073 0.000 1.078 3 T HN 0.233 nan 8.240 nan 0.000 0.459 4 P HA 0.006 nan 4.420 nan 0.000 0.222 4 P C 1.188 178.526 177.300 0.063 0.000 1.147 4 P CA 0.931 64.063 63.100 0.053 0.000 0.790 4 P CB 0.054 31.785 31.700 0.051 0.000 0.780 5 T N -5.661 108.928 114.554 0.057 0.000 3.144 5 T HA 0.071 4.421 4.350 0.000 0.000 0.249 5 T C 1.374 176.083 174.700 0.015 0.000 1.089 5 T CA -0.326 61.796 62.100 0.038 0.000 0.989 5 T CB -1.272 67.604 68.868 0.014 0.000 0.992 5 T HN -0.114 nan 8.240 nan 0.000 0.540 6 F N 2.066 121.921 119.950 -0.158 0.000 2.147 6 F HA -0.129 4.398 4.527 0.000 0.000 0.301 6 F C 1.074 176.635 175.800 -0.399 0.000 1.084 6 F CA 1.306 59.104 58.000 -0.337 0.000 1.268 6 F CB -0.251 38.418 39.000 -0.553 0.000 1.009 6 F HN 0.314 nan 8.300 nan 0.000 0.486 7 Y N -1.046 119.296 120.300 0.070 0.000 2.555 7 Y HA 0.115 4.665 4.550 -0.000 0.000 0.259 7 Y C 1.470 177.346 175.900 -0.039 0.000 1.179 7 Y CA -0.492 57.599 58.100 -0.015 0.000 1.230 7 Y CB -0.288 38.214 38.460 0.070 0.000 1.146 7 Y HN -0.080 nan 8.280 nan 0.000 0.526 8 D N 0.235 120.669 120.400 0.057 0.000 2.309 8 D HA -0.146 4.494 4.640 0.000 0.000 0.212 8 D C 1.258 177.562 176.300 0.007 0.000 0.968 8 D CA 1.127 55.145 54.000 0.031 0.000 0.882 8 D CB 0.133 40.938 40.800 0.008 0.000 0.918 8 D HN 0.405 nan 8.370 nan 0.000 0.503 9 N N -0.944 117.745 118.700 -0.018 0.000 2.564 9 N HA -0.029 4.711 4.740 0.000 0.000 0.202 9 N C 1.701 177.205 175.510 -0.010 0.000 1.052 9 N CA 0.599 53.633 53.050 -0.026 0.000 0.872 9 N CB 0.196 38.649 38.487 -0.058 0.000 1.303 9 N HN 0.085 nan 8.380 nan 0.000 0.440 10 S N -1.117 114.585 115.700 0.003 0.000 2.446 10 S HA 0.086 4.556 4.470 0.000 0.000 0.225 10 S C 1.176 175.811 174.600 0.059 0.000 1.016 10 S CA -0.002 58.220 58.200 0.036 0.000 0.943 10 S CB 0.057 63.291 63.200 0.057 0.000 0.786 10 S HN 0.277 nan 8.310 nan 0.000 0.508 11 c N 2.738 121.389 118.600 0.085 0.000 2.996 11 c HA 0.404 4.974 4.570 0.000 0.000 0.221 11 c C -2.126 171.986 174.090 0.036 0.000 1.122 11 c CA -1.080 55.263 56.329 0.024 0.000 1.040 11 c CB 0.845 43.313 42.510 -0.070 0.000 1.804 11 c HN 0.340 nan 8.230 nan 0.000 0.659 12 P HA -0.085 nan 4.420 nan 0.000 0.228 12 P C 0.512 177.815 177.300 0.005 0.000 1.151 12 P CA 1.432 64.549 63.100 0.028 0.000 0.770 12 P CB -0.039 31.670 31.700 0.015 0.000 0.786 13 N N -0.946 117.747 118.700 -0.012 0.000 2.203 13 N HA 0.026 4.766 4.740 0.000 0.000 0.207 13 N C 1.571 177.054 175.510 -0.045 0.000 1.130 13 N CA -0.304 52.731 53.050 -0.026 0.000 0.861 13 N CB 0.298 38.770 38.487 -0.025 0.000 1.005 13 N HN -0.108 nan 8.380 nan 0.000 0.507 14 V N 0.487 120.364 119.914 -0.061 0.000 2.287 14 V HA -0.282 3.838 4.120 0.000 0.000 0.248 14 V C 2.287 178.330 176.094 -0.086 0.000 1.053 14 V CA 2.168 64.406 62.300 -0.103 0.000 1.027 14 V CB -0.350 31.358 31.823 -0.190 0.000 0.646 14 V HN 0.301 nan 8.190 nan 0.000 0.447 15 S N -0.052 115.608 115.700 -0.067 0.000 2.382 15 S HA -0.206 4.264 4.470 0.000 0.000 0.228 15 S C 1.823 176.380 174.600 -0.072 0.000 1.027 15 S CA 1.885 60.038 58.200 -0.078 0.000 0.991 15 S CB -0.627 62.528 63.200 -0.076 0.000 0.823 15 S HN 0.799 nan 8.310 nan 0.000 0.469 16 N N 1.218 119.885 118.700 -0.056 0.000 2.142 16 N HA 0.011 4.751 4.740 0.000 0.000 0.186 16 N C 1.817 177.299 175.510 -0.047 0.000 1.023 16 N CA 1.448 54.469 53.050 -0.047 0.000 0.852 16 N CB -0.398 38.068 38.487 -0.036 0.000 0.998 16 N HN 0.473 nan 8.380 nan 0.000 0.424 17 I N 0.796 121.336 120.570 -0.050 0.000 2.226 17 I HA -0.199 3.971 4.170 0.000 0.000 0.245 17 I C 2.209 178.295 176.117 -0.051 0.000 1.100 17 I CA 0.743 62.014 61.300 -0.048 0.000 1.374 17 I CB -0.290 37.678 38.000 -0.053 0.000 1.057 17 I HN -0.114 nan 8.210 nan 0.000 0.413 18 V N 0.989 120.865 119.914 -0.063 0.000 2.295 18 V HA -0.305 3.815 4.120 0.000 0.000 0.246 18 V C 2.674 178.732 176.094 -0.060 0.000 1.049 18 V CA 2.116 64.376 62.300 -0.066 0.000 1.024 18 V CB -0.787 30.984 31.823 -0.086 0.000 0.648 18 V HN 0.429 nan 8.190 nan 0.000 0.447 19 R N 0.111 120.573 120.500 -0.063 0.000 2.083 19 R HA -0.211 4.129 4.340 0.000 0.000 0.237 19 R C 2.069 178.345 176.300 -0.039 0.000 1.137 19 R CA 2.273 58.340 56.100 -0.056 0.000 0.951 19 R CB -0.459 29.806 30.300 -0.058 0.000 0.851 19 R HN 0.508 nan 8.270 nan 0.000 0.434 20 D N -0.393 119.986 120.400 -0.035 0.000 2.149 20 D HA -0.128 4.512 4.640 0.000 0.000 0.198 20 D C 1.786 178.072 176.300 -0.023 0.000 0.990 20 D CA 1.811 55.796 54.000 -0.025 0.000 0.839 20 D CB -0.424 40.362 40.800 -0.024 0.000 0.948 20 D HN 0.317 nan 8.370 nan 0.000 0.460 21 T N 1.029 115.567 114.554 -0.027 0.000 2.746 21 T HA -0.064 4.286 4.350 0.000 0.000 0.267 21 T C 2.233 176.921 174.700 -0.021 0.000 1.039 21 T CA 0.600 62.687 62.100 -0.023 0.000 1.142 21 T CB -0.126 68.726 68.868 -0.026 0.000 0.866 21 T HN 0.179 nan 8.240 nan 0.000 0.444 22 I N 0.715 121.270 120.570 -0.026 0.000 2.252 22 I HA -0.123 4.047 4.170 0.000 0.000 0.245 22 I C 2.481 178.591 176.117 -0.012 0.000 1.102 22 I CA 0.754 62.041 61.300 -0.021 0.000 1.385 22 I CB -0.530 37.454 38.000 -0.027 0.000 1.064 22 I HN 0.072 nan 8.210 nan 0.000 0.414 23 V N 1.467 121.374 119.914 -0.013 0.000 2.282 23 V HA -0.341 3.779 4.120 0.000 0.000 0.249 23 V C 2.282 178.374 176.094 -0.003 0.000 1.057 23 V CA 2.579 64.875 62.300 -0.006 0.000 1.032 23 V CB -0.988 30.830 31.823 -0.008 0.000 0.645 23 V HN 0.514 nan 8.190 nan 0.000 0.447 24 N N 0.242 118.938 118.700 -0.007 0.000 2.084 24 N HA -0.226 4.514 4.740 0.000 0.000 0.190 24 N C 1.810 177.318 175.510 -0.004 0.000 1.030 24 N CA 1.797 54.844 53.050 -0.005 0.000 0.849 24 N CB -0.225 38.258 38.487 -0.007 0.000 1.012 24 N HN 0.461 nan 8.380 nan 0.000 0.423 25 E N 0.297 120.493 120.200 -0.007 0.000 2.153 25 E HA -0.053 4.298 4.350 0.000 0.000 0.194 25 E C 1.901 178.499 176.600 -0.005 0.000 0.988 25 E CA 0.856 57.251 56.400 -0.007 0.000 0.811 25 E CB -0.427 29.265 29.700 -0.013 0.000 0.746 25 E HN 0.481 nan 8.360 nan 0.000 0.466 26 L N 0.079 121.301 121.223 -0.001 0.000 2.187 26 L HA -0.166 4.174 4.340 0.000 0.000 0.213 26 L C 2.508 179.383 176.870 0.008 0.000 1.100 26 L CA 1.129 55.972 54.840 0.006 0.000 0.765 26 L CB -0.258 41.810 42.059 0.015 0.000 0.904 26 L HN 0.134 nan 8.230 nan 0.000 0.437 27 R N -0.497 120.007 120.500 0.006 0.000 2.075 27 R HA -0.124 4.217 4.340 0.000 0.000 0.232 27 R C 2.497 178.801 176.300 0.006 0.000 1.126 27 R CA 1.775 57.880 56.100 0.007 0.000 0.963 27 R CB -0.369 29.934 30.300 0.006 0.000 0.858 27 R HN 0.465 nan 8.270 nan 0.000 0.435 28 S N -0.372 115.330 115.700 0.003 0.000 2.458 28 S HA -0.046 4.424 4.470 0.000 0.000 0.223 28 S C 0.379 174.979 174.600 0.001 0.000 1.019 28 S CA 0.253 58.455 58.200 0.002 0.000 0.937 28 S CB 0.355 63.556 63.200 0.001 0.000 0.788 28 S HN 0.120 nan 8.310 nan 0.000 0.511 29 D N 1.787 122.186 120.400 -0.002 0.000 2.346 29 D HA 0.350 4.990 4.640 0.000 0.000 0.255 29 D C -2.363 173.932 176.300 -0.008 0.000 1.276 29 D CA -2.124 51.871 54.000 -0.008 0.000 0.941 29 D CB 1.887 42.678 40.800 -0.015 0.000 1.199 29 D HN -0.014 nan 8.370 nan 0.000 0.537 30 P HA -0.038 nan 4.420 nan 0.000 0.239 30 P C 0.961 178.258 177.300 -0.005 0.000 1.184 30 P CA 0.231 63.337 63.100 0.010 0.000 0.760 30 P CB 0.355 32.068 31.700 0.021 0.000 0.884 31 R N -0.457 120.022 120.500 -0.034 0.000 2.290 31 R HA 0.096 4.436 4.340 0.000 0.000 0.197 31 R C 2.001 178.231 176.300 -0.118 0.000 0.913 31 R CA -0.150 55.901 56.100 -0.082 0.000 1.040 31 R CB -0.428 29.829 30.300 -0.072 0.000 0.992 31 R HN -0.054 nan 8.270 nan 0.000 0.500 32 I N 1.550 122.074 120.570 -0.077 0.000 2.248 32 I HA -0.251 3.919 4.170 0.000 0.000 0.248 32 I C 1.986 178.048 176.117 -0.091 0.000 1.107 32 I CA 1.651 62.902 61.300 -0.082 0.000 1.373 32 I CB -0.307 37.663 38.000 -0.050 0.000 1.055 32 I HN 0.239 nan 8.210 nan 0.000 0.418 33 A N 0.398 123.181 122.820 -0.062 0.000 1.865 33 A HA -0.141 4.179 4.320 0.000 0.000 0.217 33 A C 2.529 180.040 177.584 -0.123 0.000 1.191 33 A CA 2.172 54.206 52.037 -0.006 0.000 0.623 33 A CB -1.437 17.646 19.000 0.139 0.000 0.826 33 A HN 0.547 nan 8.150 nan 0.000 0.444 34 A N -0.635 121.888 122.820 -0.496 0.000 1.902 34 A HA -0.080 4.240 4.320 0.000 0.000 0.217 34 A C 2.445 179.812 177.584 -0.361 0.000 1.181 34 A CA 2.135 53.609 52.037 -0.938 0.000 0.623 34 A CB -0.941 17.332 19.000 -1.212 0.000 0.818 34 A HN 0.468 nan 8.150 nan 0.000 0.443 35 S N -0.170 115.375 115.700 -0.258 0.000 2.370 35 S HA -0.130 4.340 4.470 0.000 0.000 0.226 35 S C 1.792 176.300 174.600 -0.154 0.000 1.033 35 S CA 1.537 59.623 58.200 -0.190 0.000 1.011 35 S CB -0.489 62.604 63.200 -0.177 0.000 0.852 35 S HN 0.546 nan 8.310 nan 0.000 0.457 36 I N 0.905 121.409 120.570 -0.111 0.000 2.252 36 I HA -0.160 4.010 4.170 0.000 0.000 0.245 36 I C 2.304 178.433 176.117 0.019 0.000 1.102 36 I CA 0.747 62.009 61.300 -0.062 0.000 1.385 36 I CB -0.307 37.667 38.000 -0.042 0.000 1.064 36 I HN 0.243 nan 8.210 nan 0.000 0.414 37 L N 1.081 122.348 121.223 0.074 0.000 2.042 37 L HA -0.214 4.127 4.340 0.000 0.000 0.210 37 L C 2.596 179.588 176.870 0.204 0.000 1.076 37 L CA 1.827 56.789 54.840 0.202 0.000 0.749 37 L CB -0.686 41.579 42.059 0.344 0.000 0.893 37 L HN 0.092 nan 8.230 nan 0.000 0.432 38 R N -0.755 119.799 120.500 0.089 0.000 2.092 38 R HA -0.114 4.226 4.340 0.000 0.000 0.231 38 R C 2.280 178.544 176.300 -0.059 0.000 1.119 38 R CA 1.509 57.633 56.100 0.041 0.000 0.970 38 R CB -0.282 29.958 30.300 -0.101 0.000 0.864 38 R HN 0.467 nan 8.270 nan 0.000 0.440 39 L N -0.555 120.632 121.223 -0.060 0.000 2.046 39 L HA -0.222 4.118 4.340 0.000 0.000 0.208 39 L C 2.545 179.478 176.870 0.106 0.000 1.077 39 L CA 1.650 56.468 54.840 -0.036 0.000 0.747 39 L CB -0.645 41.365 42.059 -0.083 0.000 0.896 39 L HN 0.352 nan 8.230 nan 0.000 0.432 40 H N -0.084 119.024 119.070 0.064 0.000 2.353 40 H HA -0.261 4.295 4.556 0.000 0.000 0.300 40 H C 2.025 177.459 175.328 0.177 0.000 1.090 40 H CA 1.867 57.980 56.048 0.110 0.000 1.327 40 H CB -0.305 29.524 29.762 0.111 0.000 1.383 40 H HN 0.331 nan 8.280 nan 0.000 0.508 41 F N 0.068 120.001 119.950 -0.028 0.000 2.075 41 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 41 F C 2.274 178.086 175.800 0.020 0.000 1.113 41 F CA 1.894 59.842 58.000 -0.086 0.000 1.218 41 F CB -0.428 38.523 39.000 -0.081 0.000 0.984 41 F HN 0.302 nan 8.300 nan 0.000 0.472 42 H N -1.172 117.598 119.070 -0.500 0.000 2.491 42 H HA -0.157 4.399 4.556 0.000 0.000 0.290 42 H C 1.478 176.684 175.328 -0.204 0.000 1.050 42 H CA 0.740 56.476 56.048 -0.520 0.000 1.309 42 H CB -0.068 29.507 29.762 -0.313 0.000 1.392 42 H HN 0.403 nan 8.280 nan 0.000 0.554 43 D N 0.318 120.731 120.400 0.022 0.000 2.085 43 D HA -0.110 4.530 4.640 0.000 0.000 0.199 43 D C 2.187 178.483 176.300 -0.006 0.000 0.981 43 D CA 0.841 54.864 54.000 0.039 0.000 0.834 43 D CB -0.478 40.374 40.800 0.086 0.000 0.992 43 D HN 0.223 nan 8.370 nan 0.000 0.457 44 c N -0.071 118.501 118.600 -0.047 0.000 2.411 44 c HA -0.081 4.490 4.570 0.000 0.000 0.279 44 c C 2.307 176.410 174.090 0.021 0.000 1.288 44 c CA 0.172 56.482 56.329 -0.031 0.000 1.764 44 c CB -1.574 40.889 42.510 -0.079 0.000 1.974 44 c HN 0.277 nan 8.230 nan 0.000 0.498 45 F N 0.376 120.202 119.950 -0.207 0.000 2.811 45 F HA 0.170 4.697 4.527 -0.000 0.000 0.301 45 F C 0.693 176.372 175.800 -0.201 0.000 1.151 45 F CA 0.604 58.472 58.000 -0.220 0.000 1.412 45 F CB 0.034 38.845 39.000 -0.316 0.000 1.113 45 F HN -0.048 nan 8.300 nan 0.000 0.579 46 V N 0.296 120.176 119.914 -0.058 0.000 2.398 46 V HA 0.224 4.344 4.120 0.000 0.000 0.282 46 V C 0.203 176.175 176.094 -0.203 0.000 1.014 46 V CA -1.026 61.207 62.300 -0.112 0.000 0.838 46 V CB 0.988 32.786 31.823 -0.041 0.000 1.018 46 V HN 0.278 nan 8.190 nan 0.000 0.432 47 N N 3.483 121.984 118.700 -0.331 0.000 2.753 47 N HA -0.157 4.583 4.740 0.000 0.000 0.251 47 N C 0.375 175.737 175.510 -0.247 0.000 1.097 47 N CA 2.033 54.817 53.050 -0.442 0.000 0.786 47 N CB -0.744 37.189 38.487 -0.923 0.000 1.137 47 N HN 1.874 nan 8.380 nan 0.000 0.566 48 G N -1.959 106.735 108.800 -0.177 0.000 2.757 48 G HA2 -0.228 3.733 3.960 0.000 0.000 0.638 48 G HA3 -0.228 3.733 3.960 0.000 0.000 0.638 48 G C -0.038 174.825 174.900 -0.061 0.000 1.344 48 G CA -0.393 44.636 45.100 -0.117 0.000 0.855 48 G HN 0.857 nan 8.290 nan 0.000 0.537 49 c N 1.343 119.924 118.600 -0.032 0.000 2.305 49 c HA 0.498 5.068 4.570 0.000 0.000 0.378 49 c C 0.857 174.970 174.090 0.038 0.000 1.047 49 c CA 0.131 56.471 56.329 0.019 0.000 1.385 49 c CB -1.252 41.299 42.510 0.067 0.000 1.825 49 c HN 0.779 nan 8.230 nan 0.000 0.508 50 D N 0.485 120.909 120.400 0.040 0.000 2.563 50 D HA 0.250 4.890 4.640 0.000 0.000 0.237 50 D C 1.067 177.408 176.300 0.068 0.000 1.282 50 D CA 0.211 54.239 54.000 0.047 0.000 0.816 50 D CB -0.237 40.589 40.800 0.043 0.000 1.066 50 D HN 0.561 nan 8.370 nan 0.000 0.501 51 A N 0.768 123.638 122.820 0.083 0.000 2.826 51 A HA -0.287 4.033 4.320 0.000 0.000 0.274 51 A C 1.860 179.491 177.584 0.079 0.000 1.443 51 A CA 1.397 53.488 52.037 0.091 0.000 0.833 51 A CB -2.567 16.480 19.000 0.079 0.000 1.023 51 A HN 0.769 nan 8.150 nan 0.000 0.600 52 S N -0.766 114.987 115.700 0.088 0.000 2.423 52 S HA -0.051 4.419 4.470 0.000 0.000 0.231 52 S C 1.712 176.342 174.600 0.048 0.000 1.014 52 S CA 1.139 59.380 58.200 0.068 0.000 0.965 52 S CB -0.472 62.855 63.200 0.213 0.000 0.785 52 S HN 1.224 nan 8.310 nan 0.000 0.495 53 I N 0.899 121.524 120.570 0.093 0.000 2.614 53 I HA -0.000 4.170 4.170 0.000 0.000 0.258 53 I C 1.673 177.848 176.117 0.096 0.000 1.189 53 I CA 0.974 62.340 61.300 0.111 0.000 1.462 53 I CB -0.054 38.052 38.000 0.178 0.000 1.092 53 I HN 0.303 nan 8.210 nan 0.000 0.442 54 L N 0.685 121.970 121.223 0.104 0.000 2.478 54 L HA 0.034 4.374 4.340 0.000 0.000 0.223 54 L C 0.772 177.626 176.870 -0.028 0.000 1.140 54 L CA 0.041 54.925 54.840 0.072 0.000 0.842 54 L CB -0.389 41.747 42.059 0.127 0.000 0.953 54 L HN 0.147 nan 8.230 nan 0.000 0.452 55 L N 0.556 121.775 121.223 -0.007 0.000 2.416 55 L HA 0.080 4.420 4.340 0.000 0.000 0.272 55 L C 0.073 176.946 176.870 0.005 0.000 1.161 55 L CA -0.081 54.776 54.840 0.029 0.000 0.845 55 L CB 0.374 42.481 42.059 0.080 0.000 1.119 55 L HN 0.028 nan 8.230 nan 0.000 0.464 56 D N 1.367 121.767 120.400 -0.000 0.000 2.387 56 D HA 0.104 4.744 4.640 0.000 0.000 0.251 56 D C 0.111 176.402 176.300 -0.016 0.000 1.141 56 D CA -0.447 53.523 54.000 -0.050 0.000 0.987 56 D CB 0.600 41.352 40.800 -0.078 0.000 1.116 56 D HN 0.337 nan 8.370 nan 0.000 0.491 57 N N -0.003 118.657 118.700 -0.067 0.000 2.353 57 N HA 0.003 4.743 4.740 0.000 0.000 0.248 57 N C -0.530 174.839 175.510 -0.234 0.000 1.240 57 N CA 0.549 53.532 53.050 -0.112 0.000 0.862 57 N CB 0.236 38.666 38.487 -0.096 0.000 1.086 57 N HN 0.393 nan 8.380 nan 0.000 0.453 58 T N -2.332 111.970 114.554 -0.421 0.000 2.864 58 T HA 0.297 4.647 4.350 0.000 0.000 0.299 58 T C 1.195 175.649 174.700 -0.410 0.000 1.166 58 T CA -0.331 61.454 62.100 -0.524 0.000 1.007 58 T CB 0.881 69.159 68.868 -0.983 0.000 1.219 58 T HN 0.424 nan 8.240 nan 0.000 0.506 59 T N -1.126 113.251 114.554 -0.296 0.000 3.007 59 T HA -0.061 4.289 4.350 0.000 0.000 0.270 59 T C 1.919 176.505 174.700 -0.190 0.000 1.107 59 T CA 1.391 63.374 62.100 -0.194 0.000 1.118 59 T CB -0.691 68.097 68.868 -0.134 0.000 0.889 59 T HN 0.814 nan 8.240 nan 0.000 0.506 60 S N 0.757 116.285 115.700 -0.287 0.000 2.456 60 S HA 0.329 4.799 4.470 0.000 0.000 0.224 60 S C 0.298 174.857 174.600 -0.068 0.000 1.035 60 S CA -0.669 57.432 58.200 -0.166 0.000 0.940 60 S CB -0.497 62.632 63.200 -0.118 0.000 0.799 60 S HN 0.730 nan 8.310 nan 0.000 0.508 61 F N -0.100 119.799 119.950 -0.086 0.000 2.619 61 F HA 0.810 5.337 4.527 -0.000 0.000 0.308 61 F C -0.638 175.102 175.800 -0.100 0.000 1.097 61 F CA -1.644 56.292 58.000 -0.106 0.000 0.953 61 F CB 0.819 39.721 39.000 -0.164 0.000 1.287 61 F HN -0.299 nan 8.300 nan 0.000 0.446 62 R N 0.910 121.517 120.500 0.179 0.000 2.531 62 R HA 0.380 4.720 4.340 0.000 0.000 0.273 62 R C -0.061 176.333 176.300 0.157 0.000 1.070 62 R CA -0.573 55.581 56.100 0.089 0.000 1.112 62 R CB 1.272 31.587 30.300 0.025 0.000 1.049 62 R HN 0.932 nan 8.270 nan 0.000 0.508 63 T N 0.086 114.684 114.554 0.073 0.000 2.913 63 T HA 0.061 4.411 4.350 0.000 0.000 0.297 63 T C 1.028 175.726 174.700 -0.002 0.000 1.029 63 T CA -0.232 61.897 62.100 0.048 0.000 1.104 63 T CB 0.502 69.359 68.868 -0.018 0.000 0.964 63 T HN 0.474 nan 8.240 nan 0.000 0.532 64 E N 1.979 122.175 120.200 -0.007 0.000 2.409 64 E HA -0.053 4.297 4.350 0.000 0.000 0.198 64 E C 1.831 178.429 176.600 -0.003 0.000 1.024 64 E CA 0.634 57.033 56.400 -0.001 0.000 0.861 64 E CB 0.155 29.872 29.700 0.027 0.000 0.788 64 E HN 0.634 nan 8.360 nan 0.000 0.521 65 K N 0.634 121.016 120.400 -0.030 0.000 2.360 65 K HA -0.103 4.217 4.320 0.000 0.000 0.201 65 K C 0.713 177.306 176.600 -0.012 0.000 1.046 65 K CA 0.735 57.009 56.287 -0.021 0.000 0.945 65 K CB 0.184 32.590 32.500 -0.156 0.000 0.750 65 K HN 0.036 nan 8.250 nan 0.000 0.464 66 D N 0.455 120.825 120.400 -0.051 0.000 2.342 66 D HA 0.095 4.735 4.640 0.000 0.000 0.221 66 D C -0.060 176.134 176.300 -0.177 0.000 1.101 66 D CA 0.086 54.033 54.000 -0.089 0.000 0.837 66 D CB 0.307 41.051 40.800 -0.094 0.000 0.938 66 D HN 0.127 nan 8.370 nan 0.000 0.508 67 A N -0.339 122.402 122.820 -0.132 0.000 2.351 67 A HA 0.251 4.572 4.320 0.000 0.000 0.257 67 A C 0.876 178.362 177.584 -0.163 0.000 1.087 67 A CA -0.361 51.559 52.037 -0.194 0.000 0.798 67 A CB 0.120 19.076 19.000 -0.074 0.000 1.033 67 A HN 0.055 nan 8.150 nan 0.000 0.488 68 F N 1.263 121.247 119.950 0.057 0.000 2.202 68 F HA -0.101 4.426 4.527 0.000 0.000 0.301 68 F C 2.405 178.256 175.800 0.085 0.000 1.082 68 F CA 1.780 59.833 58.000 0.089 0.000 1.313 68 F CB -0.257 38.806 39.000 0.106 0.000 1.024 68 F HN 0.649 nan 8.300 nan 0.000 0.495 69 G N -0.998 107.900 108.800 0.163 0.000 2.623 69 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 69 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 69 G C 1.455 176.448 174.900 0.156 0.000 1.138 69 G CA 0.413 45.554 45.100 0.068 0.000 0.794 69 G HN 0.236 nan 8.290 nan 0.000 0.535 70 N N 0.517 119.300 118.700 0.138 0.000 2.510 70 N HA 0.134 4.874 4.740 0.000 0.000 0.186 70 N C 1.233 176.849 175.510 0.177 0.000 1.051 70 N CA 0.334 53.504 53.050 0.200 0.000 0.877 70 N CB 0.112 38.714 38.487 0.193 0.000 1.183 70 N HN 0.190 nan 8.380 nan 0.000 0.443 71 A N 1.804 124.698 122.820 0.123 0.000 2.566 71 A HA 0.032 4.352 4.320 0.000 0.000 0.245 71 A C 0.756 178.427 177.584 0.145 0.000 1.056 71 A CA 0.193 52.293 52.037 0.106 0.000 0.757 71 A CB -0.581 18.452 19.000 0.055 0.000 0.979 71 A HN 0.485 nan 8.150 nan 0.000 0.508 72 N N 0.528 119.304 118.700 0.127 0.000 2.721 72 N HA -0.196 4.544 4.740 0.000 0.000 0.249 72 N C 0.458 176.057 175.510 0.148 0.000 1.072 72 N CA 1.677 54.799 53.050 0.120 0.000 0.710 72 N CB -0.901 37.645 38.487 0.098 0.000 0.993 72 N HN 0.762 nan 8.380 nan 0.000 0.547 73 S N -2.249 113.549 115.700 0.163 0.000 3.770 73 S HA 0.546 5.016 4.470 0.000 0.000 0.238 73 S C 0.187 174.844 174.600 0.095 0.000 1.143 73 S CA 0.423 58.722 58.200 0.165 0.000 0.869 73 S CB -0.334 63.002 63.200 0.226 0.000 1.057 73 S HN 0.620 nan 8.310 nan 0.000 0.507 74 A N 3.060 125.949 122.820 0.114 0.000 2.483 74 A HA 0.616 4.936 4.320 0.000 0.000 0.238 74 A C 0.304 177.856 177.584 -0.053 0.000 1.070 74 A CA -0.054 51.993 52.037 0.016 0.000 0.770 74 A CB -0.053 19.043 19.000 0.159 0.000 1.008 74 A HN 0.746 nan 8.150 nan 0.000 0.497 75 R N 0.119 120.438 120.500 -0.302 0.000 2.747 75 R HA 0.703 5.044 4.340 0.000 0.000 0.272 75 R C 0.398 176.405 176.300 -0.489 0.000 1.032 75 R CA -0.393 55.523 56.100 -0.306 0.000 0.896 75 R CB 0.529 30.762 30.300 -0.111 0.000 1.253 75 R HN 2.052 nan 8.270 nan 0.000 0.461 76 G N -0.317 108.300 108.800 -0.305 0.000 2.176 76 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 76 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 76 G C 0.346 175.133 174.900 -0.188 0.000 0.986 76 G CA 0.238 45.197 45.100 -0.235 0.000 0.643 76 G HN 0.500 nan 8.290 nan 0.000 0.522 77 F N 1.405 121.359 119.950 0.007 0.000 2.120 77 F HA -0.012 4.515 4.527 0.000 0.000 0.300 77 F C 0.665 176.469 175.800 0.006 0.000 1.095 77 F CA 1.863 59.869 58.000 0.010 0.000 1.249 77 F CB -1.141 37.868 39.000 0.014 0.000 0.995 77 F HN 0.254 nan 8.300 nan 0.000 0.480 78 P HA -0.119 nan 4.420 nan 0.000 0.218 78 P C 1.734 179.068 177.300 0.056 0.000 1.149 78 P CA 1.160 64.318 63.100 0.097 0.000 0.817 78 P CB -0.001 31.743 31.700 0.072 0.000 0.785 79 V N -0.318 119.615 119.914 0.031 0.000 2.515 79 V HA -0.184 3.936 4.120 0.000 0.000 0.250 79 V C 2.228 178.329 176.094 0.012 0.000 1.058 79 V CA 1.362 63.666 62.300 0.007 0.000 1.064 79 V CB -1.002 30.809 31.823 -0.019 0.000 0.675 79 V HN 0.060 nan 8.190 nan 0.000 0.461 80 I N 0.218 120.807 120.570 0.030 0.000 2.315 80 I HA -0.151 4.019 4.170 0.000 0.000 0.248 80 I C 2.246 178.388 176.117 0.042 0.000 1.117 80 I CA 1.397 62.720 61.300 0.038 0.000 1.404 80 I CB -1.216 36.831 38.000 0.080 0.000 1.071 80 I HN 0.346 nan 8.210 nan 0.000 0.419 81 D N 0.511 120.945 120.400 0.056 0.000 2.144 81 D HA -0.189 4.452 4.640 0.000 0.000 0.199 81 D C 2.260 178.572 176.300 0.021 0.000 0.984 81 D CA 0.923 54.948 54.000 0.041 0.000 0.834 81 D CB -0.138 40.690 40.800 0.046 0.000 0.955 81 D HN 0.304 nan 8.370 nan 0.000 0.465 82 R N 0.669 121.179 120.500 0.017 0.000 2.070 82 R HA -0.119 4.221 4.340 0.000 0.000 0.233 82 R C 2.592 178.889 176.300 -0.004 0.000 1.137 82 R CA 1.596 57.699 56.100 0.005 0.000 0.945 82 R CB -0.164 30.138 30.300 0.004 0.000 0.845 82 R HN 0.215 nan 8.270 nan 0.000 0.430 83 M N -0.267 119.327 119.600 -0.009 0.000 2.229 83 M HA -0.028 4.452 4.480 0.000 0.000 0.264 83 M C 1.982 178.268 176.300 -0.024 0.000 1.063 83 M CA 1.667 56.955 55.300 -0.021 0.000 1.114 83 M CB -0.239 32.343 32.600 -0.029 0.000 1.387 83 M HN -0.137 nan 8.290 nan 0.000 0.420 84 K N 1.619 122.011 120.400 -0.013 0.000 2.057 84 K HA 0.034 4.355 4.320 0.000 0.000 0.207 84 K C 2.037 178.627 176.600 -0.015 0.000 1.049 84 K CA 2.061 58.340 56.287 -0.014 0.000 0.931 84 K CB -0.760 31.742 32.500 0.004 0.000 0.714 84 K HN 0.419 nan 8.250 nan 0.000 0.440 85 A N 0.618 123.433 122.820 -0.008 0.000 1.902 85 A HA -0.036 4.284 4.320 0.000 0.000 0.217 85 A C 2.405 179.981 177.584 -0.015 0.000 1.181 85 A CA 2.112 54.144 52.037 -0.008 0.000 0.623 85 A CB -1.131 17.867 19.000 -0.003 0.000 0.818 85 A HN 0.449 nan 8.150 nan 0.000 0.443 86 A N -0.663 122.146 122.820 -0.018 0.000 1.902 86 A HA 0.004 4.324 4.320 0.000 0.000 0.217 86 A C 2.220 179.785 177.584 -0.032 0.000 1.181 86 A CA 1.805 53.828 52.037 -0.023 0.000 0.623 86 A CB -0.862 18.124 19.000 -0.024 0.000 0.818 86 A HN 0.394 nan 8.150 nan 0.000 0.443 87 V N 0.113 120.002 119.914 -0.042 0.000 2.427 87 V HA -0.166 3.955 4.120 0.000 0.000 0.248 87 V C 2.487 178.550 176.094 -0.051 0.000 1.051 87 V CA 1.901 64.165 62.300 -0.060 0.000 1.048 87 V CB -0.655 31.116 31.823 -0.087 0.000 0.666 87 V HN 0.481 nan 8.190 nan 0.000 0.456 88 E N 0.240 120.418 120.200 -0.036 0.000 2.153 88 E HA -0.142 4.208 4.350 0.000 0.000 0.194 88 E C 2.465 179.054 176.600 -0.019 0.000 0.988 88 E CA 1.404 57.790 56.400 -0.024 0.000 0.811 88 E CB -0.206 29.486 29.700 -0.013 0.000 0.746 88 E HN 0.567 nan 8.360 nan 0.000 0.466 89 S N 0.509 116.197 115.700 -0.019 0.000 2.371 89 S HA -0.044 4.426 4.470 0.000 0.000 0.224 89 S C 2.041 176.631 174.600 -0.018 0.000 1.029 89 S CA 0.907 59.098 58.200 -0.015 0.000 0.978 89 S CB -0.025 63.166 63.200 -0.014 0.000 0.833 89 S HN 0.388 nan 8.310 nan 0.000 0.466 90 A N 0.670 123.475 122.820 -0.025 0.000 1.898 90 A HA -0.021 4.299 4.320 0.000 0.000 0.216 90 A C 1.382 178.950 177.584 -0.025 0.000 1.181 90 A CA 1.176 53.197 52.037 -0.026 0.000 0.620 90 A CB -0.570 18.410 19.000 -0.034 0.000 0.819 90 A HN 0.774 nan 8.150 nan 0.000 0.442 91 c N -3.213 115.368 118.600 -0.031 0.000 2.949 91 c HA 0.609 5.179 4.570 0.000 0.000 0.306 91 c C -3.267 170.812 174.090 -0.019 0.000 1.045 91 c CA -2.833 53.481 56.329 -0.025 0.000 1.414 91 c CB 0.243 42.732 42.510 -0.035 0.000 1.854 91 c HN 0.163 nan 8.230 nan 0.000 0.487 92 P HA 0.152 nan 4.420 nan 0.000 0.264 92 P C 0.309 177.616 177.300 0.012 0.000 1.183 92 P CA 0.829 63.929 63.100 0.000 0.000 0.763 92 P CB 0.282 31.983 31.700 0.002 0.000 0.807 93 R N 0.594 121.103 120.500 0.015 0.000 3.387 93 R HA -0.189 4.151 4.340 0.000 0.000 0.254 93 R C 0.388 176.721 176.300 0.056 0.000 1.006 93 R CA 0.894 57.014 56.100 0.032 0.000 0.677 93 R CB -2.709 27.610 30.300 0.032 0.000 1.063 93 R HN 0.529 nan 8.270 nan 0.000 0.453 94 T N -1.476 113.109 114.554 0.051 0.000 3.138 94 T HA 0.126 4.476 4.350 0.000 0.000 0.245 94 T C 0.645 175.442 174.700 0.162 0.000 0.982 94 T CA 0.387 62.552 62.100 0.109 0.000 1.134 94 T CB 0.656 69.565 68.868 0.069 0.000 1.032 94 T HN 0.055 nan 8.240 nan 0.000 0.442 95 V N 4.332 124.219 119.914 -0.044 0.000 2.406 95 V HA 0.435 4.555 4.120 0.000 0.000 0.272 95 V C 0.489 176.586 176.094 0.004 0.000 1.043 95 V CA -1.056 61.139 62.300 -0.175 0.000 0.915 95 V CB 0.856 32.412 31.823 -0.445 0.000 0.988 95 V HN 0.574 nan 8.190 nan 0.000 0.466 96 S N 3.454 119.227 115.700 0.121 0.000 2.584 96 S HA 0.056 4.526 4.470 0.000 0.000 0.270 96 S C 1.222 175.851 174.600 0.047 0.000 1.346 96 S CA -0.418 57.835 58.200 0.087 0.000 1.018 96 S CB 0.869 64.129 63.200 0.099 0.000 0.899 96 S HN 0.722 nan 8.310 nan 0.000 0.542 97 c N 1.519 120.146 118.600 0.045 0.000 2.435 97 c HA 0.045 4.615 4.570 0.000 0.000 0.279 97 c C 3.123 177.246 174.090 0.055 0.000 1.321 97 c CA 0.862 57.217 56.329 0.043 0.000 1.752 97 c CB -2.094 40.447 42.510 0.052 0.000 1.959 97 c HN 1.011 nan 8.230 nan 0.000 0.500 98 A N 0.838 123.696 122.820 0.063 0.000 1.877 98 A HA -0.218 4.102 4.320 0.000 0.000 0.216 98 A C 1.819 179.446 177.584 0.072 0.000 1.186 98 A CA 2.246 54.329 52.037 0.077 0.000 0.620 98 A CB -0.593 18.443 19.000 0.061 0.000 0.822 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 D N -0.669 119.768 120.400 0.063 0.000 2.117 99 D HA -0.092 4.548 4.640 0.000 0.000 0.198 99 D C 1.865 178.173 176.300 0.015 0.000 0.982 99 D CA 1.054 55.096 54.000 0.069 0.000 0.828 99 D CB -0.378 40.537 40.800 0.193 0.000 0.967 99 D HN 0.308 nan 8.370 nan 0.000 0.464 100 L N 0.471 121.691 121.223 -0.004 0.000 2.012 100 L HA -0.156 4.184 4.340 0.000 0.000 0.210 100 L C 2.086 178.926 176.870 -0.049 0.000 1.073 100 L CA 1.317 56.131 54.840 -0.044 0.000 0.748 100 L CB -0.498 41.539 42.059 -0.036 0.000 0.891 100 L HN 0.040 nan 8.230 nan 0.000 0.431 101 L N -1.282 119.934 121.223 -0.013 0.000 2.141 101 L HA -0.139 4.201 4.340 0.000 0.000 0.209 101 L C 2.279 179.056 176.870 -0.155 0.000 1.094 101 L CA 2.235 57.068 54.840 -0.013 0.000 0.763 101 L CB -0.973 41.143 42.059 0.095 0.000 0.908 101 L HN 0.324 nan 8.230 nan 0.000 0.437 102 T N -0.205 114.221 114.554 -0.213 0.000 2.737 102 T HA -0.115 4.235 4.350 0.000 0.000 0.265 102 T C 1.977 176.450 174.700 -0.378 0.000 1.038 102 T CA 1.944 63.728 62.100 -0.526 0.000 1.144 102 T CB -0.269 68.474 68.868 -0.207 0.000 0.866 102 T HN 0.310 nan 8.240 nan 0.000 0.434 103 I N 1.463 121.899 120.570 -0.223 0.000 2.226 103 I HA -0.161 4.009 4.170 0.000 0.000 0.245 103 I C 2.925 178.911 176.117 -0.218 0.000 1.100 103 I CA 1.046 62.215 61.300 -0.218 0.000 1.374 103 I CB -0.483 37.431 38.000 -0.142 0.000 1.057 103 I HN 0.186 nan 8.210 nan 0.000 0.413 104 A N 0.772 123.492 122.820 -0.167 0.000 1.933 104 A HA -0.153 4.167 4.320 0.000 0.000 0.218 104 A C 2.536 180.046 177.584 -0.123 0.000 1.175 104 A CA 1.857 53.820 52.037 -0.124 0.000 0.628 104 A CB -0.728 18.224 19.000 -0.081 0.000 0.814 104 A HN 0.438 nan 8.150 nan 0.000 0.444 105 A N -1.059 121.663 122.820 -0.162 0.000 1.873 105 A HA -0.182 4.138 4.320 0.000 0.000 0.215 105 A C 2.218 179.743 177.584 -0.098 0.000 1.186 105 A CA 1.704 53.690 52.037 -0.086 0.000 0.616 105 A CB -0.523 18.401 19.000 -0.126 0.000 0.823 105 A HN 0.542 nan 8.150 nan 0.000 0.442 106 Q N -0.575 119.068 119.800 -0.262 0.000 2.050 106 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 106 Q C 2.024 177.790 176.000 -0.391 0.000 0.980 106 Q CA 1.824 57.330 55.803 -0.496 0.000 0.840 106 Q CB -0.321 27.851 28.738 -0.943 0.000 0.898 106 Q HN 0.657 nan 8.270 nan 0.000 0.424 107 Q N -0.079 119.546 119.800 -0.291 0.000 2.170 107 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 107 Q C 2.200 178.128 176.000 -0.121 0.000 0.976 107 Q CA 1.262 56.946 55.803 -0.200 0.000 0.858 107 Q CB -0.151 28.493 28.738 -0.156 0.000 0.907 107 Q HN 0.296 nan 8.270 nan 0.000 0.433 108 S N 0.344 115.997 115.700 -0.077 0.000 2.368 108 S HA -0.086 4.384 4.470 0.000 0.000 0.224 108 S C 2.190 176.800 174.600 0.017 0.000 1.029 108 S CA 0.961 59.169 58.200 0.012 0.000 0.988 108 S CB -0.148 63.092 63.200 0.066 0.000 0.838 108 S HN 0.133 nan 8.310 nan 0.000 0.462 109 V N 1.744 121.603 119.914 -0.092 0.000 2.295 109 V HA -0.186 3.934 4.120 0.000 0.000 0.246 109 V C 2.525 178.389 176.094 -0.382 0.000 1.049 109 V CA 2.144 64.206 62.300 -0.397 0.000 1.024 109 V CB -1.278 30.248 31.823 -0.496 0.000 0.648 109 V HN 0.512 nan 8.190 nan 0.000 0.447 110 T N 0.351 114.765 114.554 -0.233 0.000 2.746 110 T HA -0.127 4.223 4.350 0.000 0.000 0.267 110 T C 1.887 176.534 174.700 -0.087 0.000 1.039 110 T CA 1.443 63.448 62.100 -0.159 0.000 1.142 110 T CB -0.315 68.475 68.868 -0.131 0.000 0.866 110 T HN 0.287 nan 8.240 nan 0.000 0.444 111 L N 0.707 121.894 121.223 -0.059 0.000 2.191 111 L HA -0.033 4.307 4.340 0.000 0.000 0.212 111 L C 2.673 179.562 176.870 0.031 0.000 1.103 111 L CA 0.912 55.747 54.840 -0.008 0.000 0.769 111 L CB -0.482 41.578 42.059 0.002 0.000 0.908 111 L HN 0.239 nan 8.230 nan 0.000 0.438 112 A N -0.744 122.101 122.820 0.043 0.000 2.238 112 A HA 0.320 4.640 4.320 0.000 0.000 0.208 112 A C 1.657 179.292 177.584 0.085 0.000 1.177 112 A CA 0.752 52.854 52.037 0.109 0.000 0.804 112 A CB -0.323 18.799 19.000 0.203 0.000 0.823 112 A HN 0.523 nan 8.150 nan 0.000 0.482 113 G N -2.269 106.556 108.800 0.041 0.000 2.179 113 G HA2 -0.020 3.940 3.960 0.000 0.000 0.220 113 G HA3 -0.020 3.940 3.960 0.000 0.000 0.220 113 G C 0.745 175.705 174.900 0.101 0.000 0.990 113 G CA 0.171 45.325 45.100 0.090 0.000 0.646 113 G HN 1.261 nan 8.290 nan 0.000 0.517 114 G N 0.301 109.024 108.800 -0.128 0.000 2.535 114 G HA2 0.686 4.647 3.960 0.000 0.000 0.282 114 G HA3 0.686 4.647 3.960 0.000 0.000 0.282 114 G C -1.560 173.032 174.900 -0.512 0.000 1.350 114 G CA -0.363 44.423 45.100 -0.523 0.000 1.039 114 G HN 0.292 nan 8.290 nan 0.000 0.509 115 P HA 0.178 nan 4.420 nan 0.000 0.272 115 P C -0.584 176.765 177.300 0.081 0.000 1.230 115 P CA -0.001 62.932 63.100 -0.277 0.000 0.788 115 P CB 1.395 32.862 31.700 -0.389 0.000 0.949 116 S N 1.414 117.224 115.700 0.184 0.000 2.519 116 S HA 0.749 5.219 4.470 0.000 0.000 0.309 116 S C -1.427 173.375 174.600 0.336 0.000 1.100 116 S CA -0.586 57.724 58.200 0.184 0.000 1.059 116 S CB 0.057 63.292 63.200 0.058 0.000 1.008 116 S HN 0.627 nan 8.310 nan 0.000 0.478 117 W N 3.443 124.700 121.300 -0.072 0.000 2.989 117 W HA 0.618 5.278 4.660 0.000 0.000 0.344 117 W C -1.829 174.665 176.519 -0.042 0.000 1.233 117 W CA -1.115 56.200 57.345 -0.050 0.000 1.187 117 W CB 0.586 30.013 29.460 -0.054 0.000 1.443 117 W HN 0.480 nan 8.180 nan 0.000 0.573 118 R N 2.646 123.128 120.500 -0.032 0.000 2.229 118 R HA 0.461 4.801 4.340 0.000 0.000 0.332 118 R C 0.056 176.308 176.300 -0.079 0.000 0.989 118 R CA -0.823 55.192 56.100 -0.141 0.000 0.842 118 R CB 1.455 31.746 30.300 -0.015 0.000 1.119 118 R HN 0.530 nan 8.270 nan 0.000 0.456 119 V N 1.349 121.114 119.914 -0.249 0.000 2.775 119 V HA 0.340 4.460 4.120 0.000 0.000 0.299 119 V C -2.230 173.880 176.094 0.027 0.000 1.062 119 V CA -2.168 60.111 62.300 -0.035 0.000 1.063 119 V CB 0.538 32.289 31.823 -0.119 0.000 0.994 119 V HN 0.528 nan 8.190 nan 0.000 0.483 120 P HA 0.439 nan 4.420 nan 0.000 0.269 120 P C -0.682 176.617 177.300 -0.002 0.000 1.209 120 P CA 0.094 63.216 63.100 0.037 0.000 0.776 120 P CB 0.525 32.249 31.700 0.040 0.000 0.876 121 L N 0.903 122.099 121.223 -0.045 0.000 2.303 121 L HA 0.763 5.103 4.340 0.000 0.000 0.256 121 L C 1.049 177.629 176.870 -0.484 0.000 1.034 121 L CA -0.600 54.154 54.840 -0.142 0.000 0.832 121 L CB 1.930 43.983 42.059 -0.011 0.000 1.403 121 L HN 0.623 nan 8.230 nan 0.000 0.419 122 G N 0.182 108.456 108.800 -0.877 0.000 2.198 122 G HA2 -0.134 3.826 3.960 0.000 0.000 0.156 122 G HA3 -0.134 3.826 3.960 0.000 0.000 0.156 122 G C 0.038 174.534 174.900 -0.674 0.000 1.012 122 G CA -0.671 43.504 45.100 -1.542 0.000 0.692 122 G HN 0.446 nan 8.290 nan 0.000 0.492 123 R N 0.242 120.535 120.500 -0.344 0.000 2.641 123 R HA 0.681 5.021 4.340 0.000 0.000 0.269 123 R C 0.560 176.803 176.300 -0.094 0.000 1.074 123 R CA 0.093 56.101 56.100 -0.154 0.000 1.133 123 R CB 0.618 30.884 30.300 -0.056 0.000 1.029 123 R HN 0.261 nan 8.270 nan 0.000 0.488 124 R N 0.327 120.800 120.500 -0.045 0.000 2.892 124 R HA 0.260 4.600 4.340 0.000 0.000 0.265 124 R C -0.999 175.313 176.300 0.020 0.000 1.025 124 R CA -0.996 55.105 56.100 0.001 0.000 0.982 124 R CB 1.311 31.614 30.300 0.005 0.000 1.185 124 R HN 0.510 nan 8.270 nan 0.000 0.484 125 D N 1.011 121.432 120.400 0.035 0.000 2.256 125 D HA 0.076 4.716 4.640 0.000 0.000 0.250 125 D C 0.097 176.419 176.300 0.036 0.000 1.093 125 D CA 0.014 54.038 54.000 0.039 0.000 0.882 125 D CB 1.468 42.294 40.800 0.043 0.000 1.185 125 D HN 0.483 nan 8.370 nan 0.000 0.437 126 S N 1.244 116.969 115.700 0.042 0.000 2.584 126 S HA 0.113 4.583 4.470 0.000 0.000 0.270 126 S C 1.061 175.659 174.600 -0.004 0.000 1.346 126 S CA -0.453 57.773 58.200 0.045 0.000 1.018 126 S CB 0.672 63.934 63.200 0.103 0.000 0.899 126 S HN 0.454 nan 8.310 nan 0.000 0.542 127 L N 0.875 122.083 121.223 -0.024 0.000 2.607 127 L HA 0.268 4.608 4.340 0.000 0.000 0.228 127 L C 0.877 177.646 176.870 -0.168 0.000 1.123 127 L CA -0.117 54.699 54.840 -0.040 0.000 0.890 127 L CB -0.626 41.433 42.059 -0.001 0.000 1.103 127 L HN 0.839 nan 8.230 nan 0.000 0.468 128 Q N -1.032 118.515 119.800 -0.422 0.000 2.630 128 Q HA 0.730 5.070 4.340 0.000 0.000 0.295 128 Q C -1.609 173.592 176.000 -1.331 0.000 0.944 128 Q CA -0.938 54.198 55.803 -1.111 0.000 0.766 128 Q CB 2.155 30.324 28.738 -0.948 0.000 1.471 128 Q HN -0.087 nan 8.270 nan 0.000 0.416 129 A N 0.679 122.411 122.820 -1.813 0.000 2.320 129 A HA 0.811 5.131 4.320 0.000 0.000 0.334 129 A C -1.345 175.597 177.584 -1.070 0.000 1.147 129 A CA -0.677 50.745 52.037 -1.025 0.000 0.820 129 A CB 0.591 19.284 19.000 -0.512 0.000 1.218 129 A HN 0.532 nan 8.150 nan 0.000 0.482 130 F N 2.345 122.190 119.950 -0.175 0.000 2.550 130 F HA 0.259 4.786 4.527 -0.000 0.000 0.348 130 F C 0.866 176.632 175.800 -0.057 0.000 1.219 130 F CA -0.506 57.432 58.000 -0.102 0.000 1.203 130 F CB 1.038 39.983 39.000 -0.092 0.000 1.436 130 F HN 0.514 nan 8.300 nan 0.000 0.541 131 L N 1.022 122.279 121.223 0.056 0.000 2.017 131 L HA -0.147 4.194 4.340 0.000 0.000 0.208 131 L C 1.858 178.759 176.870 0.053 0.000 1.073 131 L CA 2.143 57.003 54.840 0.034 0.000 0.745 131 L CB -0.380 41.681 42.059 0.004 0.000 0.894 131 L HN 0.341 nan 8.230 nan 0.000 0.432 132 D N -0.509 119.936 120.400 0.075 0.000 2.123 132 D HA -0.203 4.437 4.640 0.000 0.000 0.196 132 D C 2.221 178.576 176.300 0.092 0.000 0.992 132 D CA 1.544 55.596 54.000 0.086 0.000 0.833 132 D CB -0.222 40.630 40.800 0.086 0.000 0.954 132 D HN 0.323 nan 8.370 nan 0.000 0.455 133 L N 0.912 122.198 121.223 0.104 0.000 2.131 133 L HA -0.073 4.267 4.340 0.000 0.000 0.210 133 L C 2.139 179.035 176.870 0.043 0.000 1.092 133 L CA 1.435 56.313 54.840 0.063 0.000 0.759 133 L CB -0.603 41.477 42.059 0.035 0.000 0.903 133 L HN -0.055 nan 8.230 nan 0.000 0.435 134 A N -0.745 122.105 122.820 0.050 0.000 1.898 134 A HA -0.174 4.146 4.320 0.000 0.000 0.216 134 A C 2.066 179.661 177.584 0.019 0.000 1.181 134 A CA 1.608 53.645 52.037 -0.000 0.000 0.620 134 A CB -0.649 18.342 19.000 -0.014 0.000 0.819 134 A HN 0.548 nan 8.150 nan 0.000 0.442 135 N N 0.311 119.057 118.700 0.077 0.000 2.244 135 N HA -0.058 4.682 4.740 0.000 0.000 0.183 135 N C 1.695 177.308 175.510 0.172 0.000 1.016 135 N CA 1.416 54.571 53.050 0.176 0.000 0.866 135 N CB -0.349 38.292 38.487 0.256 0.000 0.980 135 N HN 0.494 nan 8.380 nan 0.000 0.430 136 A N 0.342 123.238 122.820 0.127 0.000 1.984 136 A HA 0.079 4.399 4.320 0.000 0.000 0.214 136 A C 1.872 179.533 177.584 0.127 0.000 1.173 136 A CA 0.764 52.878 52.037 0.128 0.000 0.673 136 A CB -0.014 19.044 19.000 0.097 0.000 0.830 136 A HN 0.146 nan 8.150 nan 0.000 0.453 137 N N -0.284 118.467 118.700 0.085 0.000 2.402 137 N HA 0.156 4.896 4.740 0.000 0.000 0.174 137 N C 0.214 175.806 175.510 0.137 0.000 1.027 137 N CA 0.193 53.300 53.050 0.096 0.000 0.891 137 N CB -0.208 38.296 38.487 0.028 0.000 1.016 137 N HN 0.368 nan 8.380 nan 0.000 0.439 138 L N 3.363 124.590 121.223 0.007 0.000 2.410 138 L HA 0.191 4.532 4.340 0.000 0.000 0.273 138 L C -1.830 174.965 176.870 -0.125 0.000 1.144 138 L CA -1.359 53.395 54.840 -0.144 0.000 0.863 138 L CB 0.308 42.140 42.059 -0.379 0.000 1.140 138 L HN 0.004 nan 8.230 nan 0.000 0.463 139 P HA 0.232 nan 4.420 nan 0.000 0.274 139 P C -1.053 175.752 177.300 -0.826 0.000 1.237 139 P CA -0.458 62.389 63.100 -0.421 0.000 0.793 139 P CB 1.381 33.108 31.700 0.044 0.000 0.977 140 A N 2.703 124.464 122.820 -1.766 0.000 2.356 140 A HA 0.576 4.896 4.320 0.000 0.000 0.323 140 A C -1.647 175.363 177.584 -0.957 0.000 1.119 140 A CA -1.749 49.482 52.037 -1.342 0.000 0.790 140 A CB 0.748 18.629 19.000 -1.864 0.000 1.273 140 A HN 0.358 nan 8.150 nan 0.000 0.452 141 P HA -0.140 nan 4.420 nan 0.000 0.221 141 P C 0.735 178.039 177.300 0.006 0.000 1.145 141 P CA 1.314 64.299 63.100 -0.191 0.000 0.795 141 P CB -0.150 31.486 31.700 -0.106 0.000 0.775 142 F N -3.047 116.997 119.950 0.156 0.000 2.773 142 F HA 0.362 4.889 4.527 0.000 0.000 0.304 142 F C 0.768 176.789 175.800 0.368 0.000 1.129 142 F CA -1.706 56.443 58.000 0.248 0.000 1.378 142 F CB -1.583 37.537 39.000 0.200 0.000 1.095 142 F HN -0.312 nan 8.300 nan 0.000 0.565 143 F N 2.459 122.385 119.950 -0.040 0.000 2.518 143 F HA 0.186 4.713 4.527 0.000 0.000 0.359 143 F C 1.562 177.435 175.800 0.121 0.000 1.118 143 F CA -0.665 57.365 58.000 0.051 0.000 1.287 143 F CB 0.864 39.853 39.000 -0.018 0.000 1.132 143 F HN 0.064 nan 8.300 nan 0.000 0.587 144 T N 1.106 115.794 114.554 0.222 0.000 2.788 144 T HA 0.106 4.456 4.350 0.000 0.000 0.280 144 T C 0.876 175.656 174.700 0.134 0.000 0.984 144 T CA -0.955 61.241 62.100 0.160 0.000 0.972 144 T CB 1.150 70.071 68.868 0.089 0.000 1.039 144 T HN 0.521 nan 8.240 nan 0.000 0.530 145 L N 1.459 122.744 121.223 0.104 0.000 2.042 145 L HA 0.145 4.485 4.340 0.000 0.000 0.210 145 L C -0.882 176.021 176.870 0.056 0.000 1.076 145 L CA 1.665 56.552 54.840 0.078 0.000 0.749 145 L CB -1.703 40.388 42.059 0.053 0.000 0.893 145 L HN 0.534 nan 8.230 nan 0.000 0.432 146 P HA -0.178 nan 4.420 nan 0.000 0.216 146 P C 1.474 178.779 177.300 0.008 0.000 1.150 146 P CA 1.474 64.585 63.100 0.017 0.000 0.837 146 P CB -0.022 31.680 31.700 0.002 0.000 0.786 147 Q N -0.990 118.791 119.800 -0.031 0.000 2.119 147 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 147 Q C 2.153 178.211 176.000 0.097 0.000 0.972 147 Q CA 1.027 56.743 55.803 -0.144 0.000 0.847 147 Q CB -0.597 27.820 28.738 -0.535 0.000 0.903 147 Q HN 0.286 nan 8.270 nan 0.000 0.433 148 L N 0.628 121.985 121.223 0.223 0.000 2.017 148 L HA -0.215 4.125 4.340 0.000 0.000 0.208 148 L C 2.296 179.314 176.870 0.248 0.000 1.073 148 L CA 1.338 56.371 54.840 0.321 0.000 0.745 148 L CB -0.346 41.815 42.059 0.170 0.000 0.894 148 L HN 0.132 nan 8.230 nan 0.000 0.432 149 K N -0.161 120.311 120.400 0.120 0.000 2.063 149 K HA -0.188 4.132 4.320 0.000 0.000 0.208 149 K C 1.754 178.463 176.600 0.183 0.000 1.048 149 K CA 1.611 57.961 56.287 0.106 0.000 0.928 149 K CB -0.225 32.306 32.500 0.052 0.000 0.713 149 K HN 0.242 nan 8.250 nan 0.000 0.442 150 D N 0.344 120.832 120.400 0.145 0.000 2.117 150 D HA -0.138 4.502 4.640 0.000 0.000 0.197 150 D C 2.108 178.528 176.300 0.200 0.000 0.987 150 D CA 1.672 55.748 54.000 0.127 0.000 0.829 150 D CB -0.264 40.570 40.800 0.058 0.000 0.961 150 D HN 0.208 nan 8.370 nan 0.000 0.460 151 S N -0.275 115.621 115.700 0.327 0.000 2.383 151 S HA -0.146 4.324 4.470 0.000 0.000 0.227 151 S C 2.044 176.891 174.600 0.412 0.000 1.026 151 S CA 0.578 59.029 58.200 0.419 0.000 0.981 151 S CB -0.677 62.902 63.200 0.631 0.000 0.818 151 S HN 0.076 nan 8.310 nan 0.000 0.472 152 F N 2.359 122.459 119.950 0.251 0.000 2.128 152 F HA 0.218 4.745 4.527 -0.000 0.000 0.295 152 F C 2.766 178.569 175.800 0.005 0.000 1.100 152 F CA 0.801 58.909 58.000 0.181 0.000 1.260 152 F CB -0.539 38.604 39.000 0.238 0.000 1.009 152 F HN 0.100 nan 8.300 nan 0.000 0.476 153 R N -0.114 120.518 120.500 0.220 0.000 2.105 153 R HA -0.217 4.123 4.340 0.000 0.000 0.239 153 R C 1.904 178.210 176.300 0.010 0.000 1.135 153 R CA 1.523 57.679 56.100 0.092 0.000 0.967 153 R CB -0.791 29.562 30.300 0.087 0.000 0.861 153 R HN 0.253 nan 8.270 nan 0.000 0.442 154 N N 0.678 119.385 118.700 0.012 0.000 2.137 154 N HA -0.148 4.592 4.740 0.000 0.000 0.190 154 N C 1.474 176.907 175.510 -0.129 0.000 1.017 154 N CA 1.612 54.641 53.050 -0.036 0.000 0.859 154 N CB 0.130 38.618 38.487 0.001 0.000 1.002 154 N HN 0.179 nan 8.380 nan 0.000 0.428 155 V N -4.479 115.283 119.914 -0.254 0.000 3.647 155 V HA 0.543 4.663 4.120 0.000 0.000 0.279 155 V C 1.225 177.145 176.094 -0.289 0.000 1.314 155 V CA 0.486 62.557 62.300 -0.381 0.000 1.125 155 V CB -0.171 31.165 31.823 -0.811 0.000 0.907 155 V HN 0.327 nan 8.190 nan 0.000 0.434 156 G N 0.636 109.329 108.800 -0.177 0.000 2.192 156 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 156 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 156 G C -0.160 174.707 174.900 -0.056 0.000 0.999 156 G CA -0.043 44.992 45.100 -0.107 0.000 0.659 156 G HN 0.495 nan 8.290 nan 0.000 0.503 157 L N 1.617 122.822 121.223 -0.031 0.000 2.287 157 L HA 0.416 4.756 4.340 0.000 0.000 0.280 157 L C 0.926 177.885 176.870 0.147 0.000 1.055 157 L CA -0.930 53.962 54.840 0.087 0.000 0.863 157 L CB 0.879 43.050 42.059 0.186 0.000 1.245 157 L HN -0.032 nan 8.230 nan 0.000 0.432 158 N N 1.689 120.445 118.700 0.092 0.000 2.416 158 N HA 0.015 4.755 4.740 0.000 0.000 0.177 158 N C 0.452 176.014 175.510 0.086 0.000 1.036 158 N CA 0.524 53.624 53.050 0.083 0.000 0.901 158 N CB 0.244 38.760 38.487 0.048 0.000 0.976 158 N HN 0.481 nan 8.380 nan 0.000 0.444 159 R N 0.527 121.083 120.500 0.094 0.000 2.389 159 R HA 0.227 4.567 4.340 0.000 0.000 0.295 159 R C 1.029 177.377 176.300 0.080 0.000 1.075 159 R CA -0.116 56.031 56.100 0.080 0.000 1.005 159 R CB 0.673 31.020 30.300 0.078 0.000 0.987 159 R HN -0.037 nan 8.270 nan 0.000 0.452 160 S N 0.929 116.658 115.700 0.048 0.000 2.442 160 S HA -0.166 4.304 4.470 0.000 0.000 0.236 160 S C 1.842 176.475 174.600 0.056 0.000 1.007 160 S CA 1.377 59.592 58.200 0.024 0.000 0.965 160 S CB -0.031 63.172 63.200 0.006 0.000 0.773 160 S HN 0.688 nan 8.310 nan 0.000 0.504 161 S N 1.357 117.113 115.700 0.092 0.000 2.383 161 S HA -0.139 4.331 4.470 0.000 0.000 0.227 161 S C 1.489 176.218 174.600 0.216 0.000 1.026 161 S CA 1.145 59.449 58.200 0.174 0.000 0.981 161 S CB -0.373 62.929 63.200 0.171 0.000 0.818 161 S HN 0.442 nan 8.310 nan 0.000 0.472 162 D N 1.210 121.712 120.400 0.171 0.000 2.084 162 D HA -0.102 4.538 4.640 0.000 0.000 0.194 162 D C 1.962 178.398 176.300 0.226 0.000 0.990 162 D CA 1.119 55.249 54.000 0.217 0.000 0.826 162 D CB -0.598 40.371 40.800 0.283 0.000 0.971 162 D HN 0.376 nan 8.370 nan 0.000 0.453 163 L N 1.010 122.249 121.223 0.028 0.000 2.017 163 L HA -0.156 4.184 4.340 0.000 0.000 0.208 163 L C 2.294 179.123 176.870 -0.069 0.000 1.073 163 L CA 1.456 56.066 54.840 -0.383 0.000 0.745 163 L CB -0.570 41.152 42.059 -0.561 0.000 0.894 163 L HN -0.132 nan 8.230 nan 0.000 0.432 164 V N 0.095 120.079 119.914 0.116 0.000 2.358 164 V HA -0.234 3.886 4.120 0.000 0.000 0.246 164 V C 2.787 179.229 176.094 0.581 0.000 1.047 164 V CA 1.573 64.067 62.300 0.323 0.000 1.035 164 V CB -1.447 30.538 31.823 0.271 0.000 0.658 164 V HN 0.612 nan 8.190 nan 0.000 0.452 165 A N -0.104 123.071 122.820 0.592 0.000 1.873 165 A HA -0.108 4.212 4.320 0.000 0.000 0.215 165 A C 2.198 180.125 177.584 0.571 0.000 1.186 165 A CA 1.627 54.018 52.037 0.589 0.000 0.616 165 A CB -0.561 18.630 19.000 0.319 0.000 0.823 165 A HN 0.484 nan 8.150 nan 0.000 0.442 166 L N -0.167 121.257 121.223 0.336 0.000 2.191 166 L HA -0.132 4.208 4.340 0.000 0.000 0.212 166 L C 2.585 179.503 176.870 0.081 0.000 1.103 166 L CA 1.214 56.199 54.840 0.241 0.000 0.769 166 L CB -0.371 41.799 42.059 0.185 0.000 0.908 166 L HN 0.293 nan 8.230 nan 0.000 0.438 167 S N 0.162 115.856 115.700 -0.010 0.000 2.469 167 S HA -0.095 4.375 4.470 0.000 0.000 0.238 167 S C 1.943 176.100 174.600 -0.738 0.000 0.998 167 S CA 0.954 58.947 58.200 -0.345 0.000 0.957 167 S CB -0.353 62.775 63.200 -0.119 0.000 0.764 167 S HN 0.621 nan 8.310 nan 0.000 0.514 168 G N 1.063 109.662 108.800 -0.336 0.000 2.625 168 G HA2 0.019 3.979 3.960 0.000 0.000 0.214 168 G HA3 0.019 3.979 3.960 0.000 0.000 0.214 168 G C 1.234 175.820 174.900 -0.523 0.000 1.132 168 G CA 0.573 45.302 45.100 -0.619 0.000 0.782 168 G HN 0.550 nan 8.290 nan 0.000 0.538 169 G N -0.402 108.262 108.800 -0.227 0.000 2.509 169 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 169 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 169 G C 1.120 176.089 174.900 0.115 0.000 1.124 169 G CA 0.272 45.428 45.100 0.095 0.000 0.776 169 G HN 0.684 nan 8.290 nan 0.000 0.547 170 H N -0.491 118.380 119.070 -0.331 0.000 2.566 170 H HA 0.116 4.672 4.556 -0.000 0.000 0.280 170 H C 2.054 177.305 175.328 -0.129 0.000 1.042 170 H CA 0.256 56.184 56.048 -0.200 0.000 1.168 170 H CB 0.447 30.077 29.762 -0.221 0.000 1.340 170 H HN 0.251 nan 8.280 nan 0.000 0.597 171 T N 0.375 114.843 114.554 -0.145 0.000 3.160 171 T HA 0.033 4.383 4.350 0.000 0.000 0.257 171 T C 0.183 174.940 174.700 0.095 0.000 1.147 171 T CA 0.175 62.182 62.100 -0.156 0.000 1.064 171 T CB -0.108 68.430 68.868 -0.549 0.000 0.949 171 T HN 0.451 nan 8.240 nan 0.000 0.526 172 F N -2.568 117.364 119.950 -0.030 0.000 2.789 172 F HA 0.616 5.143 4.527 -0.000 0.000 0.319 172 F C 0.109 175.937 175.800 0.046 0.000 1.168 172 F CA -0.814 57.204 58.000 0.030 0.000 0.934 172 F CB 0.749 39.791 39.000 0.069 0.000 1.375 172 F HN 0.150 nan 8.300 nan 0.000 0.480 173 G N 1.719 110.486 108.800 -0.055 0.000 2.710 173 G HA2 0.094 4.054 3.960 0.000 0.000 0.668 173 G HA3 0.094 4.054 3.960 0.000 0.000 0.668 173 G C -1.947 172.923 174.900 -0.050 0.000 1.320 173 G CA -0.909 44.083 45.100 -0.180 0.000 0.860 173 G HN 0.747 nan 8.290 nan 0.000 0.538 174 K N -0.035 120.330 120.400 -0.059 0.000 2.295 174 K HA 0.694 5.014 4.320 0.000 0.000 0.239 174 K C -0.192 176.408 176.600 -0.001 0.000 0.991 174 K CA -0.996 55.282 56.287 -0.014 0.000 0.845 174 K CB 2.086 34.583 32.500 -0.005 0.000 1.197 174 K HN 0.807 nan 8.250 nan 0.000 0.441 175 N N 0.479 119.202 118.700 0.039 0.000 2.287 175 N HA 0.102 4.842 4.740 0.000 0.000 0.289 175 N C -1.440 174.152 175.510 0.136 0.000 1.066 175 N CA -0.373 52.741 53.050 0.107 0.000 0.841 175 N CB 1.501 40.031 38.487 0.072 0.000 1.599 175 N HN 0.301 nan 8.380 nan 0.000 0.476 176 Q N 1.823 121.751 119.800 0.213 0.000 2.327 176 Q HA 0.203 4.544 4.340 0.000 0.000 0.254 176 Q C 0.669 176.647 176.000 -0.037 0.000 0.952 176 Q CA -0.577 55.242 55.803 0.027 0.000 0.884 176 Q CB 1.085 29.747 28.738 -0.128 0.000 1.224 176 Q HN 0.747 nan 8.270 nan 0.000 0.422 177 c N 1.367 119.936 118.600 -0.053 0.000 2.396 177 c HA -0.212 4.358 4.570 0.000 0.000 0.277 177 c C 2.548 176.592 174.090 -0.076 0.000 1.231 177 c CA 0.997 57.306 56.329 -0.034 0.000 1.775 177 c CB -0.899 41.599 42.510 -0.020 0.000 2.036 177 c HN 0.947 nan 8.230 nan 0.000 0.484 178 R N 0.074 120.434 120.500 -0.233 0.000 2.133 178 R HA -0.192 4.148 4.340 0.000 0.000 0.247 178 R C 1.695 177.863 176.300 -0.221 0.000 1.151 178 R CA 1.991 57.902 56.100 -0.315 0.000 0.971 178 R CB -0.479 29.476 30.300 -0.574 0.000 0.866 178 R HN 0.604 nan 8.270 nan 0.000 0.447 179 F N 0.173 120.177 119.950 0.089 0.000 2.748 179 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 179 F C 1.696 177.567 175.800 0.117 0.000 1.154 179 F CA 0.165 58.233 58.000 0.114 0.000 1.446 179 F CB 0.210 39.263 39.000 0.088 0.000 1.112 179 F HN 0.137 nan 8.300 nan 0.000 0.584 180 I N -4.863 115.830 120.570 0.205 0.000 4.338 180 I HA 0.099 4.269 4.170 0.000 0.000 0.329 180 I C 1.604 177.786 176.117 0.109 0.000 1.378 180 I CA -0.098 61.289 61.300 0.145 0.000 1.170 180 I CB -0.055 37.983 38.000 0.064 0.000 1.206 180 I HN -0.130 nan 8.210 nan 0.000 0.432 181 M N 2.700 122.378 119.600 0.129 0.000 2.144 181 M HA -0.181 4.299 4.480 0.000 0.000 0.260 181 M C 1.990 178.415 176.300 0.208 0.000 1.067 181 M CA 2.101 57.511 55.300 0.184 0.000 1.095 181 M CB -1.125 31.573 32.600 0.163 0.000 1.365 181 M HN 0.581 nan 8.290 nan 0.000 0.406 182 D N 0.050 120.568 120.400 0.196 0.000 2.117 182 D HA -0.196 4.444 4.640 0.000 0.000 0.198 182 D C 1.871 178.341 176.300 0.283 0.000 0.982 182 D CA 1.219 55.355 54.000 0.227 0.000 0.828 182 D CB -0.679 40.250 40.800 0.214 0.000 0.967 182 D HN 0.392 nan 8.370 nan 0.000 0.464 183 R N 0.079 120.727 120.500 0.246 0.000 2.148 183 R HA 0.076 4.416 4.340 0.000 0.000 0.227 183 R C 2.607 178.854 176.300 -0.088 0.000 1.103 183 R CA 0.648 56.795 56.100 0.078 0.000 0.983 183 R CB -0.184 30.093 30.300 -0.039 0.000 0.874 183 R HN 0.303 nan 8.270 nan 0.000 0.451 184 L N -1.436 119.681 121.223 -0.177 0.000 2.209 184 L HA -0.026 4.314 4.340 0.000 0.000 0.207 184 L C 1.184 177.617 176.870 -0.728 0.000 1.094 184 L CA 1.163 55.678 54.840 -0.543 0.000 0.790 184 L CB -0.007 41.553 42.059 -0.832 0.000 0.932 184 L HN 0.184 nan 8.230 nan 0.000 0.447 185 Y N -2.589 117.740 120.300 0.049 0.000 2.476 185 Y HA 0.237 4.787 4.550 0.000 0.000 0.274 185 Y C 0.502 176.439 175.900 0.062 0.000 1.120 185 Y CA -0.638 57.488 58.100 0.044 0.000 1.214 185 Y CB 0.626 39.102 38.460 0.027 0.000 1.285 185 Y HN 0.031 nan 8.280 nan 0.000 0.520 186 N N 0.326 119.159 118.700 0.222 0.000 2.839 186 N HA 0.089 4.829 4.740 0.000 0.000 0.230 186 N C -1.988 173.632 175.510 0.184 0.000 1.388 186 N CA -0.331 52.821 53.050 0.169 0.000 0.747 186 N CB -0.045 38.516 38.487 0.124 0.000 1.411 186 N HN 0.040 nan 8.380 nan 0.000 0.556 187 F N 2.822 122.797 119.950 0.041 0.000 2.424 187 F HA 0.351 4.878 4.527 0.000 0.000 0.356 187 F C 0.887 176.709 175.800 0.036 0.000 1.110 187 F CA 0.163 58.187 58.000 0.040 0.000 1.161 187 F CB 0.617 39.637 39.000 0.034 0.000 1.115 187 F HN 0.492 nan 8.300 nan 0.000 0.507 188 S N 4.258 119.610 115.700 -0.581 0.000 3.559 188 S HA -0.332 4.138 4.470 0.000 0.000 0.369 188 S C 0.365 174.863 174.600 -0.170 0.000 0.987 188 S CA 1.108 59.045 58.200 -0.438 0.000 1.187 188 S CB -1.995 60.881 63.200 -0.541 0.000 0.914 188 S HN 0.993 nan 8.310 nan 0.000 0.480 189 N N -1.822 116.819 118.700 -0.098 0.000 2.693 189 N HA -0.243 4.497 4.740 0.000 0.000 0.249 189 N C 0.861 176.367 175.510 -0.006 0.000 1.119 189 N CA 1.336 54.362 53.050 -0.040 0.000 0.717 189 N CB -1.714 36.743 38.487 -0.050 0.000 1.071 189 N HN 0.880 nan 8.380 nan 0.000 0.555 190 T N -4.619 109.949 114.554 0.022 0.000 3.067 190 T HA 0.305 4.655 4.350 0.000 0.000 0.257 190 T C 1.723 176.458 174.700 0.058 0.000 1.105 190 T CA 0.723 62.852 62.100 0.049 0.000 1.104 190 T CB 0.302 69.226 68.868 0.093 0.000 0.925 190 T HN 0.815 nan 8.240 nan 0.000 0.498 191 G N 1.072 109.911 108.800 0.066 0.000 2.162 191 G HA2 -0.191 3.770 3.960 0.000 0.000 0.260 191 G HA3 -0.191 3.770 3.960 0.000 0.000 0.260 191 G C -0.134 174.818 174.900 0.085 0.000 0.976 191 G CA 0.469 45.610 45.100 0.068 0.000 0.655 191 G HN 0.658 nan 8.290 nan 0.000 0.533 192 L N 0.280 121.565 121.223 0.102 0.000 2.327 192 L HA 0.624 4.964 4.340 0.000 0.000 0.258 192 L C -2.094 174.841 176.870 0.108 0.000 1.024 192 L CA -2.719 52.177 54.840 0.093 0.000 0.825 192 L CB 2.421 44.524 42.059 0.074 0.000 1.386 192 L HN -0.137 nan 8.230 nan 0.000 0.417 193 P HA 0.002 nan 4.420 nan 0.000 0.274 193 P C -1.133 176.145 177.300 -0.038 0.000 1.246 193 P CA -0.257 62.835 63.100 -0.013 0.000 0.795 193 P CB 0.633 32.277 31.700 -0.093 0.000 1.006 194 D N 2.128 122.406 120.400 -0.204 0.000 2.412 194 D HA -0.004 4.636 4.640 0.000 0.000 0.257 194 D C -1.037 175.098 176.300 -0.275 0.000 1.217 194 D CA -1.822 51.855 54.000 -0.539 0.000 0.897 194 D CB 0.271 40.445 40.800 -1.043 0.000 1.132 194 D HN 0.194 nan 8.370 nan 0.000 0.493 195 P HA -0.128 nan 4.420 nan 0.000 0.225 195 P C 0.856 178.106 177.300 -0.083 0.000 1.148 195 P CA 0.972 64.024 63.100 -0.081 0.000 0.779 195 P CB -0.085 31.600 31.700 -0.024 0.000 0.780 196 T N -3.563 110.913 114.554 -0.130 0.000 3.129 196 T HA 0.152 4.502 4.350 0.000 0.000 0.251 196 T C 0.580 175.241 174.700 -0.066 0.000 1.117 196 T CA -0.355 61.700 62.100 -0.077 0.000 1.034 196 T CB -0.549 68.279 68.868 -0.067 0.000 0.968 196 T HN -0.089 nan 8.240 nan 0.000 0.526 197 L N 3.078 124.243 121.223 -0.096 0.000 2.275 197 L HA 0.434 4.774 4.340 0.000 0.000 0.288 197 L C -0.018 176.844 176.870 -0.013 0.000 1.046 197 L CA -0.949 53.859 54.840 -0.053 0.000 0.805 197 L CB 0.827 42.821 42.059 -0.107 0.000 1.193 197 L HN 0.151 nan 8.230 nan 0.000 0.426 198 N N 2.437 121.160 118.700 0.039 0.000 2.294 198 N HA -0.133 4.607 4.740 0.000 0.000 0.263 198 N C 0.969 176.504 175.510 0.042 0.000 1.281 198 N CA 0.924 53.999 53.050 0.041 0.000 0.846 198 N CB 1.060 39.577 38.487 0.051 0.000 1.061 198 N HN 0.898 nan 8.380 nan 0.000 0.478 199 T N 0.740 115.303 114.554 0.015 0.000 2.833 199 T HA -0.139 4.211 4.350 0.000 0.000 0.269 199 T C 1.689 176.400 174.700 0.019 0.000 1.054 199 T CA 1.774 63.877 62.100 0.004 0.000 1.135 199 T CB -0.384 68.483 68.868 -0.002 0.000 0.869 199 T HN 0.519 nan 8.240 nan 0.000 0.466 200 T N 0.594 115.171 114.554 0.039 0.000 2.812 200 T HA -0.007 4.343 4.350 0.000 0.000 0.264 200 T C 1.486 176.251 174.700 0.108 0.000 1.042 200 T CA 1.062 63.193 62.100 0.051 0.000 1.140 200 T CB -0.542 68.349 68.868 0.037 0.000 0.870 200 T HN 0.440 nan 8.240 nan 0.000 0.445 201 Y N 1.814 122.089 120.300 -0.043 0.000 2.293 201 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 201 Y C 2.026 177.894 175.900 -0.052 0.000 1.137 201 Y CA -0.017 58.055 58.100 -0.046 0.000 1.202 201 Y CB -0.716 37.712 38.460 -0.054 0.000 0.990 201 Y HN 0.106 nan 8.280 nan 0.000 0.537 202 L N 0.469 121.677 121.223 -0.026 0.000 2.012 202 L HA -0.244 4.096 4.340 0.000 0.000 0.210 202 L C 2.112 178.903 176.870 -0.133 0.000 1.073 202 L CA 1.949 56.703 54.840 -0.143 0.000 0.748 202 L CB -0.904 41.092 42.059 -0.105 0.000 0.891 202 L HN 0.162 nan 8.230 nan 0.000 0.431 203 Q N -0.690 119.077 119.800 -0.055 0.000 2.050 203 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 203 Q C 2.204 178.185 176.000 -0.032 0.000 0.980 203 Q CA 2.254 58.038 55.803 -0.031 0.000 0.840 203 Q CB -1.174 27.565 28.738 0.001 0.000 0.898 203 Q HN 0.553 nan 8.270 nan 0.000 0.424 204 T N 2.150 116.693 114.554 -0.018 0.000 2.708 204 T HA -0.074 4.276 4.350 0.000 0.000 0.266 204 T C 2.099 176.753 174.700 -0.078 0.000 1.037 204 T CA 0.941 63.036 62.100 -0.007 0.000 1.146 204 T CB -0.268 68.651 68.868 0.086 0.000 0.865 204 T HN 0.156 nan 8.240 nan 0.000 0.435 205 L N 0.260 121.357 121.223 -0.210 0.000 2.083 205 L HA -0.050 4.291 4.340 0.000 0.000 0.209 205 L C 2.848 179.642 176.870 -0.127 0.000 1.083 205 L CA 1.266 55.961 54.840 -0.242 0.000 0.752 205 L CB -0.460 41.347 42.059 -0.420 0.000 0.899 205 L HN 0.153 nan 8.230 nan 0.000 0.433 206 R N -0.191 120.242 120.500 -0.112 0.000 2.148 206 R HA -0.084 4.256 4.340 0.000 0.000 0.227 206 R C 2.327 178.664 176.300 0.062 0.000 1.103 206 R CA 1.067 57.162 56.100 -0.008 0.000 0.983 206 R CB -0.469 29.823 30.300 -0.015 0.000 0.874 206 R HN 0.417 nan 8.270 nan 0.000 0.451 207 G N 0.490 109.300 108.800 0.018 0.000 2.421 207 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 207 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 207 G C 1.351 176.264 174.900 0.023 0.000 1.143 207 G CA 0.199 45.315 45.100 0.026 0.000 0.784 207 G HN 0.132 nan 8.290 nan 0.000 0.541 208 L N -0.363 120.865 121.223 0.008 0.000 2.270 208 L HA 0.163 4.503 4.340 0.000 0.000 0.210 208 L C 0.527 177.408 176.870 0.017 0.000 1.104 208 L CA 0.183 55.027 54.840 0.007 0.000 0.804 208 L CB 0.252 42.306 42.059 -0.009 0.000 0.937 208 L HN 0.120 nan 8.230 nan 0.000 0.450 209 c N 1.035 119.656 118.600 0.035 0.000 3.169 209 c HA 0.349 4.919 4.570 0.000 0.000 0.232 209 c C -2.074 172.114 174.090 0.164 0.000 1.316 209 c CA -1.545 54.827 56.329 0.071 0.000 1.545 209 c CB -0.208 42.338 42.510 0.059 0.000 1.785 209 c HN 0.109 nan 8.230 nan 0.000 0.454 210 P HA 0.145 nan 4.420 nan 0.000 0.272 210 P C -0.176 177.087 177.300 -0.061 0.000 1.230 210 P CA 0.036 63.187 63.100 0.085 0.000 0.788 210 P CB 1.095 32.810 31.700 0.025 0.000 0.949 211 L N 2.529 123.546 121.223 -0.343 0.000 2.485 211 L HA -0.035 4.305 4.340 0.000 0.000 0.275 211 L C 1.179 177.925 176.870 -0.206 0.000 1.207 211 L CA 0.510 55.071 54.840 -0.465 0.000 0.855 211 L CB -0.555 41.117 42.059 -0.644 0.000 1.114 211 L HN 0.562 nan 8.230 nan 0.000 0.485 212 N N 1.085 119.694 118.700 -0.151 0.000 2.708 212 N HA -0.152 4.588 4.740 0.000 0.000 0.251 212 N C 0.162 175.635 175.510 -0.061 0.000 1.123 212 N CA 0.922 53.918 53.050 -0.089 0.000 0.739 212 N CB -1.281 37.155 38.487 -0.085 0.000 1.113 212 N HN 0.866 nan 8.380 nan 0.000 0.561 213 G N 0.215 108.983 108.800 -0.053 0.000 2.532 213 G HA2 0.270 4.230 3.960 0.000 0.000 0.291 213 G HA3 0.270 4.230 3.960 0.000 0.000 0.291 213 G C 0.025 174.910 174.900 -0.024 0.000 1.349 213 G CA -0.497 44.585 45.100 -0.030 0.000 1.038 213 G HN 0.321 nan 8.290 nan 0.000 0.518 214 N N 0.078 118.767 118.700 -0.018 0.000 2.406 214 N HA 0.043 4.783 4.740 0.000 0.000 0.265 214 N C 1.340 176.833 175.510 -0.028 0.000 1.203 214 N CA -0.428 52.610 53.050 -0.020 0.000 0.945 214 N CB 0.246 38.724 38.487 -0.013 0.000 1.165 214 N HN 0.318 nan 8.380 nan 0.000 0.485 215 L N 2.347 123.545 121.223 -0.042 0.000 2.465 215 L HA -0.060 4.280 4.340 0.000 0.000 0.224 215 L C 1.747 178.558 176.870 -0.098 0.000 1.145 215 L CA 0.514 55.311 54.840 -0.071 0.000 0.834 215 L CB -0.070 41.937 42.059 -0.086 0.000 0.944 215 L HN 0.538 nan 8.230 nan 0.000 0.451 216 S N -0.186 115.476 115.700 -0.063 0.000 2.558 216 S HA 0.220 4.691 4.470 0.000 0.000 0.217 216 S C 1.108 175.691 174.600 -0.028 0.000 0.975 216 S CA -0.045 58.123 58.200 -0.053 0.000 0.912 216 S CB -0.003 63.182 63.200 -0.026 0.000 0.776 216 S HN 0.370 nan 8.310 nan 0.000 0.526 217 A N 1.668 124.474 122.820 -0.023 0.000 2.531 217 A HA 0.356 4.677 4.320 0.000 0.000 0.236 217 A C -0.004 177.579 177.584 -0.002 0.000 1.062 217 A CA 0.192 52.224 52.037 -0.008 0.000 0.760 217 A CB -0.052 18.945 19.000 -0.004 0.000 0.995 217 A HN 0.464 nan 8.150 nan 0.000 0.501 218 L N 2.461 123.689 121.223 0.009 0.000 2.325 218 L HA 0.570 4.910 4.340 0.000 0.000 0.279 218 L C -0.468 176.415 176.870 0.021 0.000 1.054 218 L CA -0.705 54.146 54.840 0.019 0.000 0.804 218 L CB 1.524 43.594 42.059 0.018 0.000 1.200 218 L HN 0.436 nan 8.230 nan 0.000 0.436 219 V N 0.864 120.795 119.914 0.029 0.000 2.735 219 V HA 0.285 4.405 4.120 0.000 0.000 0.310 219 V C -0.601 175.520 176.094 0.045 0.000 1.061 219 V CA -0.987 61.333 62.300 0.033 0.000 0.913 219 V CB 2.283 34.119 31.823 0.022 0.000 1.005 219 V HN 0.615 nan 8.190 nan 0.000 0.428 220 D N 3.726 124.162 120.400 0.059 0.000 2.425 220 D HA 0.134 4.774 4.640 0.000 0.000 0.247 220 D C 0.970 177.322 176.300 0.087 0.000 1.147 220 D CA -0.203 53.838 54.000 0.068 0.000 0.879 220 D CB 1.388 42.234 40.800 0.076 0.000 1.179 220 D HN 0.332 nan 8.370 nan 0.000 0.456 221 M N 0.841 120.484 119.600 0.072 0.000 2.159 221 M HA -0.143 4.337 4.480 0.000 0.000 0.263 221 M C 0.551 176.934 176.300 0.139 0.000 1.063 221 M CA 1.310 56.660 55.300 0.084 0.000 1.110 221 M CB -0.308 32.324 32.600 0.053 0.000 1.374 221 M HN 0.284 nan 8.290 nan 0.000 0.411 222 D N 0.701 121.175 120.400 0.123 0.000 2.440 222 D HA 0.247 4.887 4.640 0.000 0.000 0.239 222 D C 0.963 177.291 176.300 0.047 0.000 1.084 222 D CA -0.207 53.843 54.000 0.084 0.000 0.843 222 D CB 0.941 41.790 40.800 0.082 0.000 1.097 222 D HN 0.234 nan 8.370 nan 0.000 0.531 223 L N 2.071 123.295 121.223 0.002 0.000 2.291 223 L HA 0.132 4.472 4.340 0.000 0.000 0.214 223 L C 1.795 178.641 176.870 -0.040 0.000 1.120 223 L CA 0.384 55.215 54.840 -0.014 0.000 0.799 223 L CB 0.031 42.020 42.059 -0.117 0.000 0.925 223 L HN 0.137 nan 8.230 nan 0.000 0.446 224 R N 0.972 121.437 120.500 -0.059 0.000 2.051 224 R HA 0.044 4.384 4.340 0.000 0.000 0.225 224 R C 0.501 176.793 176.300 -0.013 0.000 1.155 224 R CA 1.589 57.659 56.100 -0.051 0.000 0.945 224 R CB -0.346 29.911 30.300 -0.072 0.000 0.840 224 R HN 0.533 nan 8.270 nan 0.000 0.432 225 T N -1.437 113.118 114.554 0.001 0.000 3.241 225 T HA 0.308 4.658 4.350 0.000 0.000 0.387 225 T C -2.465 172.272 174.700 0.062 0.000 1.451 225 T CA -1.883 60.234 62.100 0.028 0.000 1.363 225 T CB 1.625 70.507 68.868 0.024 0.000 1.074 225 T HN -0.143 nan 8.240 nan 0.000 0.598 226 P HA -0.162 nan 4.420 nan 0.000 0.217 226 P C 1.513 178.908 177.300 0.159 0.000 1.148 226 P CA 1.527 64.688 63.100 0.102 0.000 0.834 226 P CB 0.073 31.818 31.700 0.075 0.000 0.783 227 T N -6.023 108.626 114.554 0.159 0.000 3.040 227 T HA 0.278 4.628 4.350 0.000 0.000 0.266 227 T C 0.458 175.311 174.700 0.255 0.000 1.005 227 T CA -0.205 62.030 62.100 0.225 0.000 0.906 227 T CB -0.368 68.588 68.868 0.146 0.000 1.082 227 T HN -0.092 nan 8.240 nan 0.000 0.531 228 I N 1.883 122.551 120.570 0.163 0.000 2.359 228 I HA 0.412 4.582 4.170 0.000 0.000 0.294 228 I C -0.688 175.440 176.117 0.019 0.000 0.987 228 I CA -1.269 60.098 61.300 0.112 0.000 1.225 228 I CB 1.410 39.459 38.000 0.083 0.000 1.366 228 I HN 0.115 nan 8.210 nan 0.000 0.466 229 F N 7.688 127.526 119.950 -0.186 0.000 2.439 229 F HA 0.191 4.718 4.527 0.000 0.000 0.356 229 F C -0.062 175.725 175.800 -0.022 0.000 1.161 229 F CA -0.007 57.774 58.000 -0.365 0.000 1.151 229 F CB -0.149 38.490 39.000 -0.601 0.000 1.222 229 F HN 0.571 nan 8.300 nan 0.000 0.558 230 D N 2.478 122.790 120.400 -0.146 0.000 2.759 230 D HA 0.125 4.765 4.640 0.000 0.000 0.321 230 D C -0.214 176.137 176.300 0.086 0.000 1.267 230 D CA -0.775 53.330 54.000 0.175 0.000 0.933 230 D CB 0.128 40.992 40.800 0.106 0.000 1.431 230 D HN 0.249 nan 8.370 nan 0.000 0.504 231 N N -0.310 118.468 118.700 0.130 0.000 2.370 231 N HA -0.064 4.676 4.740 0.000 0.000 0.198 231 N C 0.561 176.059 175.510 -0.020 0.000 1.156 231 N CA -0.028 53.015 53.050 -0.011 0.000 0.839 231 N CB 0.008 38.530 38.487 0.059 0.000 0.989 231 N HN 0.204 nan 8.380 nan 0.000 0.468 232 K N 0.515 120.882 120.400 -0.055 0.000 2.152 232 K HA -0.188 4.132 4.320 0.000 0.000 0.206 232 K C 1.416 177.937 176.600 -0.131 0.000 1.048 232 K CA 0.743 56.983 56.287 -0.077 0.000 0.933 232 K CB -0.783 31.679 32.500 -0.064 0.000 0.721 232 K HN 0.433 nan 8.250 nan 0.000 0.447 233 Y N 0.763 120.862 120.300 -0.335 0.000 2.193 233 Y HA -0.327 4.223 4.550 0.000 0.000 0.285 233 Y C 1.834 177.421 175.900 -0.522 0.000 1.166 233 Y CA 1.684 59.509 58.100 -0.458 0.000 1.181 233 Y CB -0.419 37.651 38.460 -0.650 0.000 0.976 233 Y HN 0.033 nan 8.280 nan 0.000 0.520 234 Y N -1.345 118.792 120.300 -0.272 0.000 2.314 234 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 234 Y C 2.459 178.143 175.900 -0.360 0.000 1.129 234 Y CA 1.148 59.045 58.100 -0.338 0.000 1.201 234 Y CB -0.603 37.751 38.460 -0.177 0.000 0.999 234 Y HN -0.031 nan 8.280 nan 0.000 0.541 235 V N 0.563 120.382 119.914 -0.159 0.000 2.407 235 V HA -0.297 3.824 4.120 0.000 0.000 0.248 235 V C 1.807 177.734 176.094 -0.278 0.000 1.055 235 V CA 1.876 64.061 62.300 -0.192 0.000 1.049 235 V CB -0.554 31.186 31.823 -0.138 0.000 0.662 235 V HN 0.484 nan 8.190 nan 0.000 0.455 236 N N 0.567 119.074 118.700 -0.322 0.000 2.120 236 N HA -0.108 4.632 4.740 0.000 0.000 0.188 236 N C 1.827 177.108 175.510 -0.381 0.000 1.024 236 N CA 1.376 54.218 53.050 -0.347 0.000 0.852 236 N CB -0.499 37.773 38.487 -0.357 0.000 1.003 236 N HN 0.398 nan 8.380 nan 0.000 0.424 237 L N 1.354 122.285 121.223 -0.486 0.000 2.042 237 L HA -0.140 4.200 4.340 0.000 0.000 0.210 237 L C 1.993 178.475 176.870 -0.647 0.000 1.076 237 L CA 1.258 55.813 54.840 -0.476 0.000 0.749 237 L CB -0.535 41.235 42.059 -0.482 0.000 0.893 237 L HN 0.212 nan 8.230 nan 0.000 0.432 238 E N 0.230 119.950 120.200 -0.801 0.000 2.265 238 E HA -0.193 4.157 4.350 0.000 0.000 0.196 238 E C 1.189 177.534 176.600 -0.426 0.000 0.996 238 E CA 0.891 56.709 56.400 -0.970 0.000 0.832 238 E CB 0.005 29.341 29.700 -0.607 0.000 0.756 238 E HN 0.597 nan 8.360 nan 0.000 0.491 239 E N 0.270 120.289 120.200 -0.301 0.000 2.465 239 E HA 0.051 4.401 4.350 0.000 0.000 0.195 239 E C -0.376 176.153 176.600 -0.119 0.000 1.028 239 E CA -0.115 56.183 56.400 -0.170 0.000 0.899 239 E CB 0.458 30.052 29.700 -0.176 0.000 1.032 239 E HN 0.145 nan 8.360 nan 0.000 0.468 240 Q N 0.163 119.897 119.800 -0.110 0.000 2.494 240 Q HA -0.222 4.118 4.340 0.000 0.000 0.272 240 Q C 0.055 176.033 176.000 -0.035 0.000 1.145 240 Q CA 0.699 56.481 55.803 -0.035 0.000 0.943 240 Q CB -1.292 27.452 28.738 0.010 0.000 1.338 240 Q HN 0.219 nan 8.270 nan 0.000 0.492 241 K N -0.031 120.297 120.400 -0.119 0.000 2.498 241 K HA 0.213 4.533 4.320 0.000 0.000 0.207 241 K C 0.742 177.308 176.600 -0.056 0.000 1.033 241 K CA 0.302 56.513 56.287 -0.127 0.000 1.138 241 K CB 0.884 33.126 32.500 -0.430 0.000 0.860 241 K HN 0.261 nan 8.250 nan 0.000 0.490 242 G N 1.029 109.791 108.800 -0.062 0.000 2.441 242 G HA2 0.049 4.009 3.960 0.000 0.000 0.243 242 G HA3 0.049 4.009 3.960 0.000 0.000 0.243 242 G C 0.684 175.643 174.900 0.099 0.000 1.281 242 G CA -0.439 44.625 45.100 -0.061 0.000 0.854 242 G HN 0.116 nan 8.290 nan 0.000 0.560 243 L N 3.074 124.379 121.223 0.136 0.000 2.007 243 L HA 0.244 4.584 4.340 0.000 0.000 0.205 243 L C 1.573 178.491 176.870 0.081 0.000 1.073 243 L CA 1.216 56.136 54.840 0.134 0.000 0.744 243 L CB -0.503 41.629 42.059 0.122 0.000 0.898 243 L HN 0.650 nan 8.230 nan 0.000 0.435 244 I N -3.212 117.417 120.570 0.098 0.000 2.783 244 I HA 0.212 4.382 4.170 0.000 0.000 0.312 244 I C 1.305 177.498 176.117 0.126 0.000 0.988 244 I CA -0.550 60.816 61.300 0.110 0.000 1.182 244 I CB 0.871 38.925 38.000 0.091 0.000 1.368 244 I HN 0.291 nan 8.210 nan 0.000 0.511 245 Q N 2.286 122.183 119.800 0.161 0.000 2.077 245 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 245 Q C 1.987 178.094 176.000 0.177 0.000 0.989 245 Q CA 3.160 59.075 55.803 0.186 0.000 0.853 245 Q CB -0.077 28.862 28.738 0.335 0.000 0.907 245 Q HN 0.957 nan 8.270 nan 0.000 0.418 246 S N 0.140 115.946 115.700 0.178 0.000 2.440 246 S HA -0.174 4.296 4.470 0.000 0.000 0.238 246 S C 1.206 175.911 174.600 0.175 0.000 1.010 246 S CA 1.296 59.598 58.200 0.170 0.000 0.972 246 S CB -0.223 63.063 63.200 0.142 0.000 0.774 246 S HN 0.419 nan 8.310 nan 0.000 0.501 247 D N 1.384 121.902 120.400 0.197 0.000 2.106 247 D HA -0.036 4.604 4.640 0.000 0.000 0.203 247 D C 2.142 178.503 176.300 0.101 0.000 0.977 247 D CA 1.207 55.335 54.000 0.213 0.000 0.844 247 D CB -0.630 40.310 40.800 0.234 0.000 1.002 247 D HN 0.355 nan 8.370 nan 0.000 0.461 248 Q N 1.164 121.009 119.800 0.075 0.000 2.226 248 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 248 Q C 1.648 177.710 176.000 0.104 0.000 0.975 248 Q CA 1.217 57.057 55.803 0.062 0.000 0.866 248 Q CB -0.128 28.631 28.738 0.036 0.000 0.915 248 Q HN 0.339 nan 8.270 nan 0.000 0.440 249 E N -0.530 119.736 120.200 0.110 0.000 2.204 249 E HA -0.152 4.198 4.350 0.000 0.000 0.195 249 E C 1.744 178.402 176.600 0.097 0.000 0.990 249 E CA 0.883 57.346 56.400 0.105 0.000 0.821 249 E CB -0.131 29.644 29.700 0.124 0.000 0.750 249 E HN 0.396 nan 8.360 nan 0.000 0.477 250 L N -0.412 120.882 121.223 0.118 0.000 2.187 250 L HA -0.169 4.171 4.340 0.000 0.000 0.213 250 L C 2.108 179.075 176.870 0.160 0.000 1.100 250 L CA 0.944 55.858 54.840 0.123 0.000 0.765 250 L CB -0.193 41.960 42.059 0.157 0.000 0.904 250 L HN 0.159 nan 8.230 nan 0.000 0.437 251 F N -1.326 118.619 119.950 -0.008 0.000 2.680 251 F HA 0.103 4.630 4.527 0.000 0.000 0.290 251 F C 2.113 177.900 175.800 -0.022 0.000 1.114 251 F CA 0.343 58.328 58.000 -0.024 0.000 1.333 251 F CB 0.411 39.384 39.000 -0.044 0.000 1.091 251 F HN -0.187 nan 8.300 nan 0.000 0.606 252 S N -0.992 114.719 115.700 0.018 0.000 2.523 252 S HA 0.113 4.583 4.470 0.000 0.000 0.217 252 S C 0.681 175.254 174.600 -0.046 0.000 0.996 252 S CA 0.047 58.212 58.200 -0.058 0.000 0.921 252 S CB -0.058 63.163 63.200 0.036 0.000 0.829 252 S HN 0.210 nan 8.310 nan 0.000 0.495 253 S N 2.492 118.183 115.700 -0.015 0.000 2.572 253 S HA 0.162 4.633 4.470 0.000 0.000 0.279 253 S C -1.918 172.665 174.600 -0.028 0.000 1.341 253 S CA -1.139 57.063 58.200 0.004 0.000 1.043 253 S CB 0.740 63.957 63.200 0.028 0.000 0.887 253 S HN -0.010 nan 8.310 nan 0.000 0.516 254 P HA -0.003 nan 4.420 nan 0.000 0.226 254 P C 0.683 177.967 177.300 -0.025 0.000 1.153 254 P CA 0.712 63.798 63.100 -0.023 0.000 0.777 254 P CB -0.003 31.694 31.700 -0.005 0.000 0.794 255 N N -0.487 118.204 118.700 -0.015 0.000 2.268 255 N HA 0.084 4.824 4.740 0.000 0.000 0.204 255 N C 0.734 176.230 175.510 -0.022 0.000 1.124 255 N CA -0.055 52.987 53.050 -0.014 0.000 0.838 255 N CB 0.167 38.654 38.487 0.001 0.000 0.994 255 N HN -0.066 nan 8.380 nan 0.000 0.489 256 A N -0.141 122.654 122.820 -0.040 0.000 2.327 256 A HA 0.110 4.430 4.320 0.000 0.000 0.228 256 A C 1.670 179.210 177.584 -0.073 0.000 1.275 256 A CA 0.078 52.083 52.037 -0.053 0.000 0.875 256 A CB -0.387 18.569 19.000 -0.074 0.000 0.925 256 A HN 0.197 nan 8.150 nan 0.000 0.493 257 T N 1.387 115.903 114.554 -0.064 0.000 2.737 257 T HA -0.176 4.174 4.350 0.000 0.000 0.269 257 T C 1.648 176.314 174.700 -0.057 0.000 1.040 257 T CA 1.899 63.960 62.100 -0.065 0.000 1.142 257 T CB -0.270 68.568 68.868 -0.049 0.000 0.861 257 T HN 0.880 nan 8.240 nan 0.000 0.456 258 D N 0.841 121.215 120.400 -0.043 0.000 2.305 258 D HA -0.045 4.595 4.640 0.000 0.000 0.206 258 D C 2.068 178.340 176.300 -0.047 0.000 0.974 258 D CA 1.284 55.260 54.000 -0.040 0.000 0.871 258 D CB -0.813 39.971 40.800 -0.025 0.000 0.947 258 D HN 0.532 nan 8.370 nan 0.000 0.516 259 T N -1.218 113.313 114.554 -0.039 0.000 3.035 259 T HA 0.139 4.489 4.350 0.000 0.000 0.259 259 T C 2.337 177.024 174.700 -0.023 0.000 1.078 259 T CA 0.009 62.092 62.100 -0.029 0.000 1.132 259 T CB -0.506 68.365 68.868 0.006 0.000 0.900 259 T HN 0.081 nan 8.240 nan 0.000 0.480 260 I N 2.741 123.292 120.570 -0.031 0.000 2.151 260 I HA -0.105 4.065 4.170 0.000 0.000 0.243 260 I C -0.208 175.916 176.117 0.012 0.000 1.080 260 I CA 1.487 62.787 61.300 0.000 0.000 1.339 260 I CB -1.024 36.877 38.000 -0.164 0.000 1.039 260 I HN 0.253 nan 8.210 nan 0.000 0.409 261 P HA -0.148 nan 4.420 nan 0.000 0.218 261 P C 1.919 179.106 177.300 -0.189 0.000 1.149 261 P CA 1.534 64.583 63.100 -0.085 0.000 0.817 261 P CB 0.006 31.659 31.700 -0.079 0.000 0.785 262 L N -0.824 120.238 121.223 -0.269 0.000 2.072 262 L HA -0.097 4.243 4.340 0.000 0.000 0.205 262 L C 2.784 179.165 176.870 -0.815 0.000 1.079 262 L CA 1.044 55.513 54.840 -0.618 0.000 0.752 262 L CB -1.068 40.683 42.059 -0.513 0.000 0.906 262 L HN -0.186 nan 8.230 nan 0.000 0.436 263 V N 0.035 119.750 119.914 -0.332 0.000 2.287 263 V HA -0.308 3.812 4.120 0.000 0.000 0.248 263 V C 2.637 178.628 176.094 -0.171 0.000 1.053 263 V CA 1.855 64.075 62.300 -0.134 0.000 1.027 263 V CB -0.615 31.305 31.823 0.161 0.000 0.646 263 V HN 0.411 nan 8.190 nan 0.000 0.447 264 R N 0.686 121.126 120.500 -0.100 0.000 2.081 264 R HA -0.145 4.195 4.340 0.000 0.000 0.235 264 R C 2.634 178.868 176.300 -0.110 0.000 1.131 264 R CA 1.724 57.781 56.100 -0.071 0.000 0.960 264 R CB -0.601 29.698 30.300 -0.001 0.000 0.856 264 R HN 0.713 nan 8.270 nan 0.000 0.436 265 S N 0.483 116.069 115.700 -0.188 0.000 2.368 265 S HA -0.124 4.346 4.470 0.000 0.000 0.225 265 S C 1.938 176.555 174.600 0.029 0.000 1.030 265 S CA 1.026 59.158 58.200 -0.113 0.000 0.999 265 S CB -0.653 62.446 63.200 -0.170 0.000 0.844 265 S HN 0.330 nan 8.310 nan 0.000 0.459 266 F N 1.833 121.636 119.950 -0.245 0.000 2.259 266 F HA 0.142 4.669 4.527 0.000 0.000 0.298 266 F C 2.948 178.569 175.800 -0.298 0.000 1.088 266 F CA 0.237 58.007 58.000 -0.383 0.000 1.358 266 F CB -0.277 38.074 39.000 -1.081 0.000 1.040 266 F HN 0.366 nan 8.300 nan 0.000 0.505 267 A N 0.396 123.190 122.820 -0.042 0.000 1.968 267 A HA -0.122 4.198 4.320 0.000 0.000 0.217 267 A C 1.825 179.400 177.584 -0.015 0.000 1.169 267 A CA 1.223 53.257 52.037 -0.004 0.000 0.638 267 A CB -0.474 18.506 19.000 -0.032 0.000 0.812 267 A HN 0.259 nan 8.150 nan 0.000 0.446 268 N N -0.342 118.350 118.700 -0.014 0.000 2.300 268 N HA -0.003 4.737 4.740 0.000 0.000 0.179 268 N C 0.333 175.839 175.510 -0.007 0.000 1.016 268 N CA 1.083 54.125 53.050 -0.013 0.000 0.876 268 N CB 0.028 38.507 38.487 -0.013 0.000 0.979 268 N HN 0.336 nan 8.380 nan 0.000 0.432 269 S N -0.851 114.858 115.700 0.016 0.000 2.672 269 S HA 0.311 4.781 4.470 0.000 0.000 0.291 269 S C 0.670 175.265 174.600 -0.008 0.000 1.145 269 S CA -0.593 57.607 58.200 -0.000 0.000 1.013 269 S CB 1.164 64.372 63.200 0.014 0.000 1.017 269 S HN 0.022 nan 8.310 nan 0.000 0.487 270 T N 3.837 118.329 114.554 -0.103 0.000 2.788 270 T HA -0.128 4.222 4.350 0.000 0.000 0.268 270 T C 1.778 176.266 174.700 -0.353 0.000 1.044 270 T CA 1.660 63.599 62.100 -0.268 0.000 1.139 270 T CB -0.239 68.358 68.868 -0.452 0.000 0.867 270 T HN 0.766 nan 8.240 nan 0.000 0.454 271 Q N 0.363 120.038 119.800 -0.208 0.000 2.084 271 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 271 Q C 2.235 178.220 176.000 -0.024 0.000 0.978 271 Q CA 1.662 57.397 55.803 -0.114 0.000 0.844 271 Q CB -0.216 28.487 28.738 -0.058 0.000 0.898 271 Q HN 0.424 nan 8.270 nan 0.000 0.426 272 T N 0.868 115.436 114.554 0.024 0.000 2.746 272 T HA -0.157 4.193 4.350 0.000 0.000 0.267 272 T C 1.286 176.014 174.700 0.046 0.000 1.039 272 T CA 1.327 63.486 62.100 0.097 0.000 1.142 272 T CB -0.450 68.531 68.868 0.189 0.000 0.866 272 T HN 0.366 nan 8.240 nan 0.000 0.444 273 F N 1.720 121.558 119.950 -0.187 0.000 2.075 273 F HA -0.018 4.509 4.527 0.000 0.000 0.297 273 F C 1.769 177.497 175.800 -0.121 0.000 1.113 273 F CA 0.710 58.395 58.000 -0.525 0.000 1.218 273 F CB -0.846 37.969 39.000 -0.309 0.000 0.984 273 F HN 0.050 nan 8.300 nan 0.000 0.472 274 F N 1.462 121.101 119.950 -0.518 0.000 2.120 274 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 274 F C 2.398 177.979 175.800 -0.366 0.000 1.095 274 F CA 1.479 59.172 58.000 -0.511 0.000 1.249 274 F CB -1.649 37.203 39.000 -0.248 0.000 0.995 274 F HN 0.088 nan 8.300 nan 0.000 0.480 275 N N 0.184 118.854 118.700 -0.050 0.000 2.120 275 N HA -0.127 4.613 4.740 0.000 0.000 0.188 275 N C 2.059 177.478 175.510 -0.152 0.000 1.024 275 N CA 1.479 54.471 53.050 -0.096 0.000 0.852 275 N CB -0.748 37.719 38.487 -0.033 0.000 1.003 275 N HN 0.246 nan 8.380 nan 0.000 0.424 276 A N 0.282 123.009 122.820 -0.156 0.000 1.930 276 A HA -0.089 4.231 4.320 0.000 0.000 0.217 276 A C 2.093 179.576 177.584 -0.169 0.000 1.175 276 A CA 0.760 52.722 52.037 -0.125 0.000 0.627 276 A CB -0.834 18.084 19.000 -0.137 0.000 0.815 276 A HN 0.273 nan 8.150 nan 0.000 0.443 277 F N 0.570 120.260 119.950 -0.434 0.000 2.146 277 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 277 F C 2.237 177.758 175.800 -0.465 0.000 1.096 277 F CA 1.853 59.607 58.000 -0.411 0.000 1.275 277 F CB -0.234 38.381 39.000 -0.642 0.000 1.008 277 F HN 0.029 nan 8.300 nan 0.000 0.480 278 V N 0.306 119.860 119.914 -0.600 0.000 2.295 278 V HA -0.302 3.818 4.120 0.000 0.000 0.246 278 V C 2.375 178.085 176.094 -0.641 0.000 1.049 278 V CA 2.272 63.968 62.300 -1.008 0.000 1.024 278 V CB -0.709 30.491 31.823 -1.038 0.000 0.648 278 V HN 0.402 nan 8.190 nan 0.000 0.447 279 E N 0.067 120.038 120.200 -0.382 0.000 2.077 279 E HA -0.226 4.124 4.350 0.000 0.000 0.193 279 E C 2.217 178.712 176.600 -0.175 0.000 0.989 279 E CA 1.408 57.678 56.400 -0.216 0.000 0.800 279 E CB -0.221 29.407 29.700 -0.120 0.000 0.746 279 E HN 0.575 nan 8.360 nan 0.000 0.452 280 A N 0.634 123.334 122.820 -0.199 0.000 1.929 280 A HA -0.135 4.185 4.320 0.000 0.000 0.216 280 A C 2.145 179.624 177.584 -0.176 0.000 1.176 280 A CA 1.131 53.092 52.037 -0.127 0.000 0.628 280 A CB -0.312 18.644 19.000 -0.075 0.000 0.816 280 A HN 0.257 nan 8.150 nan 0.000 0.444 281 M N 0.047 119.421 119.600 -0.376 0.000 2.117 281 M HA -0.132 4.348 4.480 0.000 0.000 0.262 281 M C 1.273 177.561 176.300 -0.021 0.000 1.065 281 M CA 1.477 56.618 55.300 -0.265 0.000 1.114 281 M CB -1.270 31.077 32.600 -0.422 0.000 1.361 281 M HN 0.340 nan 8.290 nan 0.000 0.408 282 D N -0.592 119.780 120.400 -0.047 0.000 2.178 282 D HA -0.079 4.561 4.640 0.000 0.000 0.202 282 D C 2.181 178.500 176.300 0.032 0.000 0.974 282 D CA 0.835 54.867 54.000 0.053 0.000 0.841 282 D CB -0.163 40.657 40.800 0.034 0.000 0.953 282 D HN 0.326 nan 8.370 nan 0.000 0.478 283 R N -0.054 120.444 120.500 -0.003 0.000 2.075 283 R HA 0.010 4.350 4.340 0.000 0.000 0.232 283 R C 2.313 178.621 176.300 0.013 0.000 1.126 283 R CA 0.703 56.806 56.100 0.005 0.000 0.963 283 R CB -0.239 30.066 30.300 0.007 0.000 0.858 283 R HN 0.196 nan 8.270 nan 0.000 0.435 284 M N -0.201 119.415 119.600 0.027 0.000 2.159 284 M HA -0.070 4.410 4.480 0.000 0.000 0.263 284 M C 1.796 178.114 176.300 0.031 0.000 1.063 284 M CA 2.030 57.352 55.300 0.036 0.000 1.110 284 M CB -0.140 32.511 32.600 0.086 0.000 1.374 284 M HN 0.203 nan 8.290 nan 0.000 0.411 285 G N -0.062 108.795 108.800 0.094 0.000 2.679 285 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 285 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 285 G C 1.100 176.041 174.900 0.069 0.000 1.137 285 G CA 0.454 45.642 45.100 0.146 0.000 0.787 285 G HN 0.625 nan 8.290 nan 0.000 0.534 286 N N 0.117 118.835 118.700 0.029 0.000 2.270 286 N HA 0.138 4.878 4.740 0.000 0.000 0.198 286 N C 0.036 175.530 175.510 -0.027 0.000 1.117 286 N CA -0.312 52.738 53.050 0.001 0.000 0.845 286 N CB 0.138 38.626 38.487 0.001 0.000 0.980 286 N HN 0.169 nan 8.380 nan 0.000 0.486 287 I N 2.198 122.742 120.570 -0.043 0.000 2.517 287 I HA -0.072 4.098 4.170 0.000 0.000 0.285 287 I C 0.733 176.801 176.117 -0.081 0.000 1.106 287 I CA 0.013 61.264 61.300 -0.082 0.000 1.402 287 I CB 0.640 38.562 38.000 -0.130 0.000 1.399 287 I HN 0.193 nan 8.210 nan 0.000 0.535 288 T N 4.507 119.010 114.554 -0.085 0.000 3.107 288 T HA -0.127 4.223 4.350 0.000 0.000 0.431 288 T C -1.910 172.749 174.700 -0.069 0.000 0.773 288 T CA -0.688 61.363 62.100 -0.082 0.000 2.334 288 T CB -1.850 66.952 68.868 -0.110 0.000 1.592 288 T HN 0.481 nan 8.240 nan 0.000 0.542 289 P HA 0.484 nan 4.420 nan 0.000 0.277 289 P C 0.260 177.534 177.300 -0.044 0.000 1.240 289 P CA -0.883 62.190 63.100 -0.045 0.000 0.798 289 P CB 0.987 32.659 31.700 -0.046 0.000 0.979 290 L N 2.127 123.329 121.223 -0.036 0.000 2.312 290 L HA 0.467 4.807 4.340 0.000 0.000 0.281 290 L C 1.174 178.018 176.870 -0.043 0.000 1.070 290 L CA -0.019 54.805 54.840 -0.027 0.000 0.805 290 L CB 1.243 43.297 42.059 -0.008 0.000 1.174 290 L HN 0.575 nan 8.230 nan 0.000 0.434 291 T N -1.177 113.354 114.554 -0.038 0.000 2.778 291 T HA 0.761 5.112 4.350 0.000 0.000 0.293 291 T C 0.423 175.115 174.700 -0.013 0.000 1.144 291 T CA -0.072 61.997 62.100 -0.051 0.000 1.010 291 T CB 1.741 70.572 68.868 -0.062 0.000 1.325 291 T HN 0.888 nan 8.240 nan 0.000 0.515 292 G N 1.272 110.076 108.800 0.007 0.000 2.601 292 G HA2 -0.339 3.621 3.960 0.000 0.000 0.306 292 G HA3 -0.339 3.621 3.960 0.000 0.000 0.306 292 G C 0.941 175.868 174.900 0.046 0.000 1.172 292 G CA 1.796 46.919 45.100 0.039 0.000 0.966 292 G HN 2.112 nan 8.290 nan 0.000 0.542 293 T N -0.999 113.575 114.554 0.034 0.000 3.085 293 T HA 0.488 4.838 4.350 0.000 0.000 0.264 293 T C 0.765 175.481 174.700 0.027 0.000 1.019 293 T CA 0.932 63.053 62.100 0.035 0.000 0.910 293 T CB 0.317 69.203 68.868 0.030 0.000 1.059 293 T HN 0.729 nan 8.240 nan 0.000 0.542 294 Q N 1.504 121.316 119.800 0.020 0.000 2.332 294 Q HA 0.495 4.835 4.340 0.000 0.000 0.263 294 Q C 1.173 177.185 176.000 0.020 0.000 0.979 294 Q CA 0.397 56.210 55.803 0.016 0.000 0.885 294 Q CB 0.765 29.508 28.738 0.007 0.000 1.218 294 Q HN 0.585 nan 8.270 nan 0.000 0.405 295 G N 1.879 110.694 108.800 0.024 0.000 2.575 295 G HA2 -0.299 3.662 3.960 0.000 0.000 0.267 295 G HA3 -0.299 3.662 3.960 0.000 0.000 0.267 295 G C -0.554 174.365 174.900 0.033 0.000 1.264 295 G CA 0.256 45.373 45.100 0.028 0.000 0.935 295 G HN 0.732 nan 8.290 nan 0.000 0.568 296 Q N -1.895 117.927 119.800 0.037 0.000 2.831 296 Q HA 0.735 5.075 4.340 0.000 0.000 0.322 296 Q C -0.920 175.112 176.000 0.053 0.000 0.923 296 Q CA -1.179 54.651 55.803 0.044 0.000 0.767 296 Q CB 1.515 30.277 28.738 0.040 0.000 1.469 296 Q HN 0.544 nan 8.270 nan 0.000 0.496 297 I N 1.838 122.444 120.570 0.060 0.000 2.361 297 I HA 0.315 4.485 4.170 0.000 0.000 0.282 297 I C -0.085 176.063 176.117 0.051 0.000 1.075 297 I CA -0.336 61.005 61.300 0.069 0.000 1.205 297 I CB 0.399 38.452 38.000 0.088 0.000 1.406 297 I HN 0.598 nan 8.210 nan 0.000 0.481 298 R N 4.406 124.934 120.500 0.046 0.000 2.538 298 R HA 0.081 4.421 4.340 0.000 0.000 0.282 298 R C 0.913 177.232 176.300 0.032 0.000 1.009 298 R CA 0.137 56.260 56.100 0.038 0.000 1.063 298 R CB 0.792 31.116 30.300 0.039 0.000 0.945 298 R HN 0.568 nan 8.270 nan 0.000 0.414 299 L N 2.592 123.831 121.223 0.026 0.000 2.249 299 L HA 0.051 4.391 4.340 0.000 0.000 0.207 299 L C 0.898 177.778 176.870 0.017 0.000 1.090 299 L CA 0.747 55.598 54.840 0.019 0.000 0.802 299 L CB -0.169 41.900 42.059 0.017 0.000 0.947 299 L HN 0.646 nan 8.230 nan 0.000 0.453 300 N N -0.894 117.818 118.700 0.020 0.000 2.483 300 N HA 0.144 4.884 4.740 0.000 0.000 0.267 300 N C 0.607 176.133 175.510 0.027 0.000 0.998 300 N CA -0.513 52.548 53.050 0.019 0.000 0.918 300 N CB 1.585 40.080 38.487 0.014 0.000 1.215 300 N HN 0.017 nan 8.380 nan 0.000 0.500 301 c N 2.276 120.896 118.600 0.032 0.000 2.409 301 c HA -0.043 4.527 4.570 0.000 0.000 0.284 301 c C 2.244 176.356 174.090 0.038 0.000 1.354 301 c CA 0.505 56.860 56.329 0.042 0.000 1.787 301 c CB -1.272 41.273 42.510 0.058 0.000 1.900 301 c HN 0.759 nan 8.230 nan 0.000 0.520 302 R N 0.290 120.804 120.500 0.024 0.000 2.240 302 R HA 0.102 4.442 4.340 0.000 0.000 0.203 302 R C 0.450 176.763 176.300 0.021 0.000 1.011 302 R CA 0.648 56.752 56.100 0.006 0.000 1.007 302 R CB 0.082 30.374 30.300 -0.014 0.000 0.911 302 R HN 0.576 nan 8.270 nan 0.000 0.468 303 V N -3.657 116.275 119.914 0.031 0.000 3.049 303 V HA 0.442 4.562 4.120 0.000 0.000 0.309 303 V C -0.015 176.111 176.094 0.053 0.000 1.148 303 V CA -1.313 61.013 62.300 0.044 0.000 0.990 303 V CB 2.076 33.908 31.823 0.014 0.000 1.039 303 V HN -0.306 nan 8.190 nan 0.000 0.430 304 V N 2.740 122.700 119.914 0.076 0.000 2.811 304 V HA 0.242 4.362 4.120 0.000 0.000 0.302 304 V C 0.685 176.804 176.094 0.042 0.000 1.063 304 V CA -0.293 62.046 62.300 0.066 0.000 1.088 304 V CB 0.644 32.522 31.823 0.092 0.000 0.982 304 V HN 1.000 nan 8.190 nan 0.000 0.485 305 N N 2.008 120.729 118.700 0.035 0.000 2.441 305 N HA 0.117 4.857 4.740 0.000 0.000 0.251 305 N C 0.192 175.716 175.510 0.022 0.000 1.242 305 N CA 0.164 53.230 53.050 0.026 0.000 0.898 305 N CB 0.857 39.360 38.487 0.027 0.000 1.100 305 N HN 0.703 nan 8.380 nan 0.000 0.443 306 S N -0.306 115.403 115.700 0.015 0.000 2.740 306 S HA 0.395 4.865 4.470 0.000 0.000 0.244 306 S C 0.310 174.915 174.600 0.008 0.000 1.101 306 S CA -0.530 57.676 58.200 0.010 0.000 1.123 306 S CB -0.580 62.622 63.200 0.004 0.000 1.012 306 S HN 0.890 nan 8.310 nan 0.000 0.491 307 N N 0.000 118.707 118.700 0.011 0.000 1.763 307 N HA 0.000 4.740 4.740 0.000 0.000 0.220 307 N CA 0.000 nan 53.050 nan 0.000 0.885 307 N CB 0.000 nan 38.487 nan 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667