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 5ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG TADSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQDYINEKW SPLLYQEVIR ANKSLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.020 19.000 0.032 0.000 0.831 2 S N 1.260 116.980 115.700 0.035 0.000 2.633 2 S HA 0.741 5.211 4.470 -0.000 0.000 0.257 2 S C 0.644 175.266 174.600 0.037 0.000 1.265 2 S CA 0.449 58.670 58.200 0.035 0.000 0.980 2 S CB 0.743 63.959 63.200 0.027 0.000 1.017 2 S HN 2.645 nan 8.310 nan 0.000 0.577 3 S N -1.481 114.240 115.700 0.035 0.000 2.935 3 S HA -0.135 4.335 4.470 -0.000 0.000 0.851 3 S C 0.205 174.831 174.600 0.045 0.000 0.902 3 S CA 0.201 58.421 58.200 0.033 0.000 1.428 3 S CB -1.134 62.083 63.200 0.027 0.000 1.024 3 S HN 1.327 nan 8.310 nan 0.000 0.334 4 V N 5.015 124.954 119.914 0.041 0.000 2.809 4 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 4 V C 2.203 178.327 176.094 0.050 0.000 1.080 4 V CA 2.139 64.469 62.300 0.050 0.000 1.102 4 V CB -0.507 31.339 31.823 0.039 0.000 0.705 4 V HN 0.983 nan 8.190 nan 0.000 0.475 5 N N 0.380 119.102 118.700 0.035 0.000 2.585 5 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 5 N C 1.276 176.808 175.510 0.038 0.000 1.102 5 N CA 1.239 54.304 53.050 0.026 0.000 0.920 5 N CB -0.331 38.162 38.487 0.010 0.000 0.963 5 N HN 0.597 nan 8.380 nan 0.000 0.447 6 E N -0.226 120.011 120.200 0.062 0.000 2.478 6 E HA 0.168 4.518 4.350 -0.000 0.000 0.194 6 E C 1.310 178.001 176.600 0.153 0.000 1.045 6 E CA -0.012 56.441 56.400 0.088 0.000 0.868 6 E CB 0.099 29.849 29.700 0.083 0.000 0.885 6 E HN 0.368 nan 8.360 nan 0.000 0.505 7 L N 0.973 122.289 121.223 0.156 0.000 2.554 7 L HA -0.009 4.330 4.340 -0.000 0.000 0.226 7 L C 1.636 178.627 176.870 0.202 0.000 1.137 7 L CA 0.340 55.314 54.840 0.222 0.000 0.863 7 L CB 0.088 42.240 42.059 0.155 0.000 0.985 7 L HN 0.034 nan 8.230 nan 0.000 0.451 8 E N -0.336 119.934 120.200 0.117 0.000 2.371 8 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 8 E C 0.483 177.027 176.600 -0.093 0.000 1.012 8 E CA 0.162 56.580 56.400 0.028 0.000 0.860 8 E CB -0.169 29.504 29.700 -0.045 0.000 0.811 8 E HN 0.221 nan 8.360 nan 0.000 0.502 9 N N 0.941 119.669 118.700 0.046 0.000 2.415 9 N HA -0.046 4.694 4.740 -0.000 0.000 0.246 9 N C 0.216 175.909 175.510 0.305 0.000 1.078 9 N CA -0.176 52.898 53.050 0.040 0.000 0.942 9 N CB 0.183 38.718 38.487 0.080 0.000 1.140 9 N HN -0.009 nan 8.380 nan 0.000 0.501 10 W N 2.027 123.428 121.300 0.167 0.000 2.525 10 W HA 0.042 4.702 4.660 -0.000 0.000 0.259 10 W C 1.556 178.296 176.519 0.369 0.000 1.253 10 W CA 0.056 57.558 57.345 0.261 0.000 1.262 10 W CB -0.969 28.541 29.460 0.083 0.000 1.122 10 W HN 0.494 nan 8.180 nan 0.000 0.607 11 S N -0.409 115.570 115.700 0.464 0.000 2.470 11 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 11 S C 1.236 176.024 174.600 0.314 0.000 1.024 11 S CA 0.617 59.079 58.200 0.438 0.000 0.931 11 S CB 0.099 63.483 63.200 0.306 0.000 0.791 11 S HN 0.231 nan 8.310 nan 0.000 0.513 12 K N 1.177 121.713 120.400 0.226 0.000 2.676 12 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 12 K C 0.864 177.539 176.600 0.124 0.000 1.084 12 K CA -0.268 56.076 56.287 0.095 0.000 1.057 12 K CB 0.183 32.709 32.500 0.044 0.000 0.791 12 K HN 0.520 nan 8.250 nan 0.000 0.484 13 W N 0.215 121.612 121.300 0.163 0.000 2.538 13 W HA -0.020 4.640 4.660 -0.000 0.000 0.254 13 W C 0.695 177.286 176.519 0.121 0.000 1.249 13 W CA 0.217 57.650 57.345 0.147 0.000 1.253 13 W CB -0.489 29.086 29.460 0.192 0.000 1.130 13 W HN 0.019 nan 8.180 nan 0.000 0.618 14 M N 0.978 120.336 119.600 -0.404 0.000 2.495 14 M HA -0.032 4.448 4.480 -0.000 0.000 0.237 14 M C 2.363 178.590 176.300 -0.122 0.000 1.131 14 M CA 0.589 55.643 55.300 -0.410 0.000 1.032 14 M CB -0.055 32.153 32.600 -0.653 0.000 1.513 14 M HN 0.081 nan 8.290 nan 0.000 0.488 15 Q N 1.208 120.983 119.800 -0.041 0.000 2.049 15 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 15 Q C -0.938 175.082 176.000 0.033 0.000 0.971 15 Q CA 1.291 57.091 55.803 -0.005 0.000 0.833 15 Q CB -0.483 28.258 28.738 0.004 0.000 0.896 15 Q HN 0.262 nan 8.270 nan 0.000 0.434 16 P HA -0.083 nan 4.420 nan 0.000 0.218 16 P C -0.287 177.065 177.300 0.087 0.000 1.149 16 P CA 0.950 64.101 63.100 0.084 0.000 0.817 16 P CB -0.023 31.746 31.700 0.116 0.000 0.785 17 I N 1.060 121.693 120.570 0.104 0.000 2.587 17 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 17 I C -1.972 174.190 176.117 0.074 0.000 1.134 17 I CA -2.065 59.299 61.300 0.107 0.000 1.410 17 I CB -0.259 37.825 38.000 0.141 0.000 1.392 17 I HN -0.184 nan 8.210 nan 0.000 0.545 18 P HA -0.074 nan 4.420 nan 0.000 0.264 18 P C 0.186 177.521 177.300 0.058 0.000 1.179 18 P CA 0.165 63.300 63.100 0.059 0.000 0.763 18 P CB 0.437 32.174 31.700 0.060 0.000 0.806 19 D N 0.983 121.411 120.400 0.046 0.000 2.310 19 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 19 D C 1.355 177.688 176.300 0.055 0.000 0.965 19 D CA 1.296 55.323 54.000 0.045 0.000 0.879 19 D CB -0.020 40.800 40.800 0.033 0.000 0.921 19 D HN 0.428 nan 8.370 nan 0.000 0.510 20 S N 0.523 116.257 115.700 0.057 0.000 2.436 20 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 20 S C 1.084 175.731 174.600 0.077 0.000 1.014 20 S CA -0.138 58.099 58.200 0.061 0.000 0.950 20 S CB -0.146 63.086 63.200 0.053 0.000 0.784 20 S HN 0.040 nan 8.310 nan 0.000 0.504 21 I N 3.759 124.382 120.570 0.089 0.000 2.598 21 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 21 I C -2.454 173.743 176.117 0.134 0.000 1.140 21 I CA -1.934 59.432 61.300 0.110 0.000 1.420 21 I CB 0.062 38.137 38.000 0.125 0.000 1.387 21 I HN 0.009 nan 8.210 nan 0.000 0.553 22 P HA 0.106 nan 4.420 nan 0.000 0.271 22 P C 0.815 178.262 177.300 0.244 0.000 1.216 22 P CA -0.260 62.945 63.100 0.176 0.000 0.776 22 P CB 0.591 32.383 31.700 0.154 0.000 0.881 23 L N 2.089 123.502 121.223 0.316 0.000 2.129 23 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 23 L C 2.323 179.562 176.870 0.615 0.000 1.087 23 L CA 1.902 57.009 54.840 0.445 0.000 0.757 23 L CB -0.935 41.434 42.059 0.516 0.000 0.896 23 L HN 0.462 nan 8.230 nan 0.000 0.434 24 A N 0.478 123.558 122.820 0.434 0.000 1.917 24 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 24 A C 2.346 180.004 177.584 0.123 0.000 1.182 24 A CA 2.297 54.410 52.037 0.126 0.000 0.633 24 A CB -0.523 18.470 19.000 -0.011 0.000 0.819 24 A HN 0.372 nan 8.150 nan 0.000 0.448 25 R N 0.137 120.756 120.500 0.198 0.000 2.090 25 R HA 0.095 4.435 4.340 -0.000 0.000 0.228 25 R C 0.507 176.961 176.300 0.256 0.000 1.110 25 R CA 0.567 56.778 56.100 0.185 0.000 0.973 25 R CB -0.817 29.575 30.300 0.153 0.000 0.869 25 R HN 0.508 nan 8.270 nan 0.000 0.440 26 I N 1.804 122.584 120.570 0.350 0.000 2.710 26 I HA -0.057 4.113 4.170 -0.000 0.000 0.286 26 I C -0.100 176.295 176.117 0.462 0.000 1.181 26 I CA 0.264 61.793 61.300 0.382 0.000 1.430 26 I CB 0.861 39.095 38.000 0.391 0.000 1.367 26 I HN 0.123 nan 8.210 nan 0.000 0.577 27 S N 7.473 123.373 115.700 0.334 0.000 2.448 27 S HA 0.507 4.977 4.470 -0.000 0.000 0.279 27 S C -0.189 174.559 174.600 0.246 0.000 1.195 27 S CA -0.360 58.007 58.200 0.278 0.000 1.051 27 S CB 0.076 63.350 63.200 0.125 0.000 0.948 27 S HN 0.314 nan 8.310 nan 0.000 0.493 28 I N 5.756 126.468 120.570 0.237 0.000 2.466 28 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 28 I C -2.364 173.757 176.117 0.006 0.000 1.026 28 I CA -2.531 58.841 61.300 0.121 0.000 1.078 28 I CB 2.528 40.466 38.000 -0.105 0.000 1.249 28 I HN 0.344 nan 8.210 nan 0.000 0.429 29 P HA 0.348 nan 4.420 nan 0.000 0.282 29 P C -0.423 176.814 177.300 -0.105 0.000 1.249 29 P CA -0.032 63.044 63.100 -0.039 0.000 0.806 29 P CB 1.885 33.563 31.700 -0.036 0.000 0.984 30 G N 0.688 109.407 108.800 -0.137 0.000 3.022 30 G HA2 0.751 4.711 3.960 -0.000 0.000 0.284 30 G HA3 0.751 4.711 3.960 -0.000 0.000 0.284 30 G C -1.274 173.515 174.900 -0.184 0.000 1.375 30 G CA -0.671 44.279 45.100 -0.249 0.000 0.902 30 G HN 0.623 nan 8.290 nan 0.000 0.538 31 T N -2.674 111.757 114.554 -0.205 0.000 2.893 31 T HA 0.740 5.090 4.350 -0.000 0.000 0.293 31 T C -0.321 174.429 174.700 0.083 0.000 1.027 31 T CA -0.257 61.823 62.100 -0.034 0.000 0.988 31 T CB 1.777 70.642 68.868 -0.004 0.000 1.043 31 T HN 1.405 nan 8.240 nan 0.000 0.461 32 A N 1.985 124.903 122.820 0.163 0.000 2.301 32 A HA 0.601 4.921 4.320 -0.000 0.000 0.312 32 A C 0.489 178.176 177.584 0.172 0.000 1.182 32 A CA -0.515 51.667 52.037 0.242 0.000 0.826 32 A CB -0.296 18.899 19.000 0.324 0.000 1.134 32 A HN 1.012 nan 8.150 nan 0.000 0.501 33 D N 2.216 122.716 120.400 0.166 0.000 2.697 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 33 D C 1.023 177.403 176.300 0.133 0.000 1.167 33 D CA 1.115 55.197 54.000 0.137 0.000 0.656 33 D CB -0.964 39.922 40.800 0.144 0.000 1.025 33 D HN 0.634 nan 8.370 nan 0.000 0.419 34 S N -0.671 115.167 115.700 0.231 0.000 2.441 34 S HA -0.142 4.327 4.470 -0.000 0.000 0.242 34 S C 1.884 176.676 174.600 0.319 0.000 1.018 34 S CA 1.127 59.558 58.200 0.385 0.000 0.988 34 S CB 0.150 63.785 63.200 0.724 0.000 0.778 34 S HN 0.581 nan 8.310 nan 0.000 0.498 35 G N 1.362 110.256 108.800 0.156 0.000 3.609 35 G HA2 0.231 4.191 3.960 -0.000 0.000 0.280 35 G HA3 0.231 4.191 3.960 -0.000 0.000 0.280 35 G C 0.826 175.445 174.900 -0.469 0.000 1.155 35 G CA 0.294 45.264 45.100 -0.216 0.000 0.876 35 G HN 0.561 nan 8.290 nan 0.000 0.535 36 T N -1.828 112.537 114.554 -0.315 0.000 3.086 36 T HA 0.067 4.417 4.350 -0.000 0.000 0.250 36 T C 1.711 176.233 174.700 -0.298 0.000 1.074 36 T CA -0.233 61.690 62.100 -0.295 0.000 0.988 36 T CB -0.507 68.240 68.868 -0.203 0.000 0.988 36 T HN 0.296 nan 8.240 nan 0.000 0.530 37 F N 1.080 120.898 119.950 -0.221 0.000 2.771 37 F HA 0.464 4.991 4.527 -0.000 0.000 0.299 37 F C 1.582 177.254 175.800 -0.213 0.000 1.177 37 F CA -0.597 57.254 58.000 -0.248 0.000 1.450 37 F CB -0.472 38.358 39.000 -0.285 0.000 1.114 37 F HN 0.057 nan 8.300 nan 0.000 0.587 38 K N 0.616 120.829 120.400 -0.311 0.000 2.354 38 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 38 K C 0.401 176.870 176.600 -0.217 0.000 1.045 38 K CA -0.080 56.089 56.287 -0.198 0.000 1.026 38 K CB 0.243 32.574 32.500 -0.282 0.000 0.866 38 K HN 0.294 nan 8.250 nan 0.000 0.530 39 L N 3.242 124.327 121.223 -0.231 0.000 2.565 39 L HA 0.001 4.341 4.340 -0.000 0.000 0.275 39 L C 1.228 178.000 176.870 -0.164 0.000 1.137 39 L CA 0.227 54.937 54.840 -0.217 0.000 0.915 39 L CB 0.244 42.191 42.059 -0.187 0.000 1.232 39 L HN 0.229 nan 8.230 nan 0.000 0.473 40 Q N 1.471 121.169 119.800 -0.170 0.000 2.179 40 Q HA 0.147 4.487 4.340 -0.000 0.000 0.213 40 Q C -0.419 175.509 176.000 -0.120 0.000 0.833 40 Q CA -0.264 55.461 55.803 -0.131 0.000 0.990 40 Q CB 0.073 28.740 28.738 -0.118 0.000 1.132 40 Q HN 0.630 nan 8.270 nan 0.000 0.493 41 N N 2.534 121.157 118.700 -0.127 0.000 2.420 41 N HA 0.143 4.883 4.740 -0.000 0.000 0.249 41 N C -2.307 173.161 175.510 -0.071 0.000 1.033 41 N CA -1.744 51.246 53.050 -0.101 0.000 0.944 41 N CB 1.322 39.741 38.487 -0.113 0.000 1.113 41 N HN -0.084 nan 8.380 nan 0.000 0.502 42 P HA -0.292 nan 4.420 nan 0.000 0.216 42 P C 0.945 178.240 177.300 -0.009 0.000 1.151 42 P CA 1.426 64.494 63.100 -0.055 0.000 0.953 42 P CB 0.188 31.854 31.700 -0.058 0.000 0.789 43 I N -1.707 118.876 120.570 0.023 0.000 2.916 43 I HA -0.190 3.979 4.170 -0.000 0.000 0.267 43 I C 2.022 178.255 176.117 0.193 0.000 1.263 43 I CA 1.316 62.688 61.300 0.119 0.000 1.471 43 I CB -0.525 37.521 38.000 0.076 0.000 1.089 43 I HN 0.039 nan 8.210 nan 0.000 0.468 44 K N 0.425 120.869 120.400 0.073 0.000 2.211 44 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 44 K C 2.054 178.696 176.600 0.070 0.000 1.052 44 K CA 0.604 56.923 56.287 0.053 0.000 0.973 44 K CB 0.054 32.528 32.500 -0.043 0.000 0.766 44 K HN 0.347 nan 8.250 nan 0.000 0.466 45 Q N 0.689 120.504 119.800 0.025 0.000 2.079 45 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 45 Q C 2.094 178.110 176.000 0.026 0.000 0.974 45 Q CA 1.621 57.425 55.803 0.000 0.000 0.840 45 Q CB -0.192 28.518 28.738 -0.045 0.000 0.898 45 Q HN 0.223 nan 8.270 nan 0.000 0.430 46 V N -3.021 116.895 119.914 0.002 0.000 3.078 46 V HA -0.136 3.983 4.120 -0.000 0.000 0.265 46 V C 0.946 176.903 176.094 -0.229 0.000 1.122 46 V CA 1.195 63.415 62.300 -0.133 0.000 1.141 46 V CB -0.783 30.895 31.823 -0.242 0.000 0.735 46 V HN 0.333 nan 8.190 nan 0.000 0.498 47 W N 0.770 122.066 121.300 -0.006 0.000 3.330 47 W HA 0.547 5.207 4.660 -0.000 0.000 0.243 47 W C 2.571 179.065 176.519 -0.042 0.000 0.954 47 W CA 0.667 58.024 57.345 0.020 0.000 2.074 47 W CB -0.716 28.756 29.460 0.020 0.000 1.096 47 W HN 0.094 nan 8.180 nan 0.000 0.643 48 G N 0.465 109.316 108.800 0.084 0.000 2.417 48 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 48 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 48 G C 0.766 175.461 174.900 -0.341 0.000 1.187 48 G CA -0.075 44.800 45.100 -0.376 0.000 0.804 48 G HN -0.058 nan 8.290 nan 0.000 0.534 49 M N 2.417 121.935 119.600 -0.138 0.000 2.290 49 M HA 0.102 4.582 4.480 -0.000 0.000 0.356 49 M C 1.348 177.629 176.300 -0.031 0.000 1.448 49 M CA 1.090 56.334 55.300 -0.094 0.000 0.993 49 M CB 0.788 33.374 32.600 -0.023 0.000 1.934 49 M HN 0.272 nan 8.290 nan 0.000 0.461 50 T N 0.952 115.376 114.554 -0.215 0.000 3.041 50 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 50 T C 0.131 174.307 174.700 -0.874 0.000 0.948 50 T CA -0.397 61.488 62.100 -0.358 0.000 0.885 50 T CB 0.586 69.410 68.868 -0.072 0.000 1.175 50 T HN 0.641 nan 8.240 nan 0.000 0.529 51 Q N 0.868 120.279 119.800 -0.647 0.000 2.456 51 Q HA 0.422 4.762 4.340 -0.000 0.000 0.283 51 Q C -0.196 175.601 176.000 -0.338 0.000 1.084 51 Q CA -0.398 55.122 55.803 -0.472 0.000 0.801 51 Q CB 2.484 31.165 28.738 -0.096 0.000 1.434 51 Q HN 0.664 nan 8.270 nan 0.000 0.419 52 E N -0.790 119.211 120.200 -0.331 0.000 2.572 52 E HA 0.188 4.538 4.350 -0.000 0.000 0.220 52 E C -0.591 175.535 176.600 -0.791 0.000 0.945 52 E CA 0.113 56.222 56.400 -0.485 0.000 1.070 52 E CB 0.657 30.028 29.700 -0.549 0.000 1.090 52 E HN 0.353 nan 8.360 nan 0.000 0.506 53 Y N 2.130 122.199 120.300 -0.385 0.000 2.570 53 Y HA 0.255 4.805 4.550 -0.000 0.000 0.345 53 Y C -0.108 175.232 175.900 -0.932 0.000 1.014 53 Y CA -1.969 55.727 58.100 -0.673 0.000 1.063 53 Y CB 1.083 38.822 38.460 -1.203 0.000 1.272 53 Y HN -0.026 nan 8.280 nan 0.000 0.477 54 D N -0.404 119.405 120.400 -0.985 0.000 2.354 54 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 54 D C 0.611 176.525 176.300 -0.643 0.000 1.250 54 D CA -0.057 52.995 54.000 -1.580 0.000 0.911 54 D CB 0.468 40.751 40.800 -0.862 0.000 1.163 54 D HN 0.328 nan 8.370 nan 0.000 0.456 55 F N -0.942 118.887 119.950 -0.202 0.000 2.120 55 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 55 F C 2.534 178.333 175.800 -0.002 0.000 1.095 55 F CA 1.262 59.304 58.000 0.069 0.000 1.249 55 F CB -0.765 38.289 39.000 0.089 0.000 0.995 55 F HN 0.294 nan 8.300 nan 0.000 0.480 56 R N -0.413 120.169 120.500 0.136 0.000 2.096 56 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 56 R C 2.132 178.480 176.300 0.079 0.000 1.127 56 R CA 1.377 57.527 56.100 0.084 0.000 0.968 56 R CB -1.347 29.009 30.300 0.093 0.000 0.861 56 R HN 0.384 nan 8.270 nan 0.000 0.440 57 Y N 1.036 121.283 120.300 -0.088 0.000 2.145 57 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 57 Y C 1.966 177.763 175.900 -0.172 0.000 1.145 57 Y CA 2.161 60.160 58.100 -0.168 0.000 1.148 57 Y CB -0.193 38.082 38.460 -0.308 0.000 0.981 57 Y HN 0.202 nan 8.280 nan 0.000 0.507 58 Q N -0.410 119.492 119.800 0.171 0.000 2.096 58 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 58 Q C 2.325 178.384 176.000 0.100 0.000 0.982 58 Q CA 2.216 58.111 55.803 0.153 0.000 0.850 58 Q CB -0.305 28.658 28.738 0.374 0.000 0.901 58 Q HN 0.558 nan 8.270 nan 0.000 0.422 59 M N 0.402 120.058 119.600 0.093 0.000 2.200 59 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 59 M C 1.181 177.367 176.300 -0.190 0.000 1.066 59 M CA 1.005 56.195 55.300 -0.183 0.000 1.127 59 M CB 0.045 32.230 32.600 -0.690 0.000 1.379 59 M HN 0.059 nan 8.290 nan 0.000 0.420 60 D N -0.771 119.623 120.400 -0.010 0.000 2.348 60 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 60 D C 0.712 177.166 176.300 0.257 0.000 0.970 60 D CA 1.102 55.215 54.000 0.187 0.000 0.889 60 D CB -0.137 40.770 40.800 0.178 0.000 0.912 60 D HN 0.386 nan 8.370 nan 0.000 0.524 61 H N -1.005 117.980 119.070 -0.142 0.000 2.568 61 H HA 0.341 4.897 4.556 -0.000 0.000 0.302 61 H C 1.547 176.627 175.328 -0.413 0.000 1.065 61 H CA 0.236 56.052 56.048 -0.386 0.000 1.140 61 H CB 0.273 29.540 29.762 -0.825 0.000 1.474 61 H HN 0.115 nan 8.280 nan 0.000 0.545 62 G N -0.150 108.719 108.800 0.115 0.000 2.234 62 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 62 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 62 G C 0.766 175.874 174.900 0.347 0.000 0.987 62 G CA 0.138 45.429 45.100 0.318 0.000 0.625 62 G HN 0.729 nan 8.290 nan 0.000 0.532 63 A N 0.061 122.921 122.820 0.067 0.000 2.511 63 A HA 0.638 4.958 4.320 -0.000 0.000 0.242 63 A C 1.213 178.826 177.584 0.048 0.000 1.069 63 A CA 0.738 52.755 52.037 -0.032 0.000 0.763 63 A CB 0.219 19.090 19.000 -0.215 0.000 1.001 63 A HN 0.409 nan 8.150 nan 0.000 0.498 64 R N 1.239 121.730 120.500 -0.015 0.000 2.569 64 R HA 0.328 4.668 4.340 -0.000 0.000 0.422 64 R C -1.056 175.239 176.300 -0.009 0.000 0.980 64 R CA 0.255 56.414 56.100 0.099 0.000 1.164 64 R CB -0.058 30.303 30.300 0.102 0.000 1.520 64 R HN 0.712 nan 8.270 nan 0.000 0.567 65 I N 0.629 120.997 120.570 -0.338 0.000 2.571 65 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 65 I C -1.141 174.637 176.117 -0.564 0.000 1.115 65 I CA -0.825 60.323 61.300 -0.254 0.000 1.045 65 I CB 2.016 39.856 38.000 -0.267 0.000 1.238 65 I HN -0.242 nan 8.210 nan 0.000 0.424 66 F N 2.964 122.946 119.950 0.052 0.000 2.507 66 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 66 F C 0.071 175.856 175.800 -0.025 0.000 1.116 66 F CA -0.830 57.176 58.000 0.011 0.000 0.930 66 F CB 1.535 40.478 39.000 -0.096 0.000 1.146 66 F HN 0.336 nan 8.300 nan 0.000 0.447 67 D N 3.740 124.227 120.400 0.145 0.000 2.468 67 D HA 0.280 4.920 4.640 -0.000 0.000 0.218 67 D C -0.833 175.501 176.300 0.056 0.000 1.155 67 D CA -0.079 53.998 54.000 0.127 0.000 0.924 67 D CB 0.188 41.117 40.800 0.214 0.000 1.029 67 D HN 0.153 nan 8.370 nan 0.000 0.515 68 I N 5.138 125.682 120.570 -0.044 0.000 2.328 68 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 68 I C 0.112 176.180 176.117 -0.083 0.000 1.012 68 I CA -0.771 60.463 61.300 -0.110 0.000 1.195 68 I CB 0.669 38.497 38.000 -0.286 0.000 1.350 68 I HN 0.284 nan 8.210 nan 0.000 0.464 69 R N 5.005 125.482 120.500 -0.039 0.000 2.393 69 R HA 0.816 5.156 4.340 -0.000 0.000 0.315 69 R C -0.170 176.143 176.300 0.022 0.000 0.952 69 R CA -0.676 55.397 56.100 -0.046 0.000 0.842 69 R CB 1.798 32.059 30.300 -0.064 0.000 1.163 69 R HN 0.643 nan 8.270 nan 0.000 0.450 70 G N 1.328 110.153 108.800 0.040 0.000 3.042 70 G HA2 0.674 4.634 3.960 -0.000 0.000 0.278 70 G HA3 0.674 4.634 3.960 -0.000 0.000 0.278 70 G C -1.242 173.744 174.900 0.143 0.000 1.371 70 G CA -0.878 44.293 45.100 0.119 0.000 1.009 70 G HN 0.455 nan 8.290 nan 0.000 0.523 71 R N -0.402 120.167 120.500 0.116 0.000 2.698 71 R HA 0.466 4.806 4.340 -0.000 0.000 0.275 71 R C -1.464 174.877 176.300 0.068 0.000 1.001 71 R CA -0.784 55.340 56.100 0.041 0.000 0.896 71 R CB 2.057 32.160 30.300 -0.328 0.000 1.218 71 R HN 0.449 nan 8.270 nan 0.000 0.462 72 L N 4.417 125.709 121.223 0.115 0.000 2.281 72 L HA 0.308 4.648 4.340 -0.000 0.000 0.285 72 L C 0.116 176.976 176.870 -0.017 0.000 1.074 72 L CA -0.069 54.788 54.840 0.028 0.000 0.817 72 L CB 1.343 43.443 42.059 0.068 0.000 1.168 72 L HN 0.875 nan 8.230 nan 0.000 0.434 73 T N -0.721 113.814 114.554 -0.030 0.000 2.897 73 T HA 0.189 4.539 4.350 -0.000 0.000 0.278 73 T C 0.697 175.380 174.700 -0.028 0.000 0.981 73 T CA -0.753 61.322 62.100 -0.042 0.000 0.973 73 T CB 1.390 70.222 68.868 -0.060 0.000 1.092 73 T HN 0.491 nan 8.240 nan 0.000 0.543 74 D N 0.345 120.726 120.400 -0.033 0.000 2.117 74 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 74 D C 1.332 177.622 176.300 -0.016 0.000 0.987 74 D CA 1.123 55.108 54.000 -0.024 0.000 0.829 74 D CB -0.263 40.521 40.800 -0.027 0.000 0.961 74 D HN 0.588 nan 8.370 nan 0.000 0.460 75 D N 0.456 120.847 120.400 -0.015 0.000 2.371 75 D HA -0.062 4.578 4.640 -0.000 0.000 0.234 75 D C -0.075 176.231 176.300 0.010 0.000 1.049 75 D CA 0.213 54.212 54.000 -0.002 0.000 0.907 75 D CB -0.410 40.391 40.800 0.001 0.000 0.891 75 D HN 0.254 nan 8.370 nan 0.000 0.531 76 N N 0.989 119.693 118.700 0.006 0.000 2.727 76 N HA -0.136 4.604 4.740 -0.000 0.000 0.251 76 N C -0.515 175.023 175.510 0.046 0.000 1.040 76 N CA 1.090 54.148 53.050 0.013 0.000 0.712 76 N CB -1.247 37.243 38.487 0.005 0.000 0.912 76 N HN 0.392 nan 8.380 nan 0.000 0.545 77 T N -2.705 111.884 114.554 0.059 0.000 2.864 77 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 77 T C -0.059 174.673 174.700 0.053 0.000 1.166 77 T CA -0.801 61.380 62.100 0.135 0.000 1.007 77 T CB 2.311 71.279 68.868 0.167 0.000 1.219 77 T HN 0.125 nan 8.240 nan 0.000 0.506 78 I N 2.430 123.011 120.570 0.019 0.000 2.330 78 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 78 I C 0.152 176.249 176.117 -0.032 0.000 1.001 78 I CA -1.070 60.149 61.300 -0.135 0.000 1.193 78 I CB 1.520 39.254 38.000 -0.443 0.000 1.345 78 I HN 0.681 nan 8.210 nan 0.000 0.461 79 V N 5.034 124.976 119.914 0.047 0.000 2.994 79 V HA 0.573 4.693 4.120 -0.000 0.000 0.318 79 V C -0.217 176.005 176.094 0.212 0.000 1.085 79 V CA -1.037 61.366 62.300 0.171 0.000 0.998 79 V CB 1.915 33.880 31.823 0.238 0.000 1.063 79 V HN 0.454 nan 8.190 nan 0.000 0.447 80 L N 2.515 123.896 121.223 0.264 0.000 2.290 80 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 80 L C -0.332 176.736 176.870 0.330 0.000 1.078 80 L CA -0.048 54.925 54.840 0.222 0.000 0.815 80 L CB 0.350 42.493 42.059 0.140 0.000 1.162 80 L HN 0.765 nan 8.230 nan 0.000 0.435 81 H N 0.417 119.545 119.070 0.097 0.000 2.797 81 H HA 0.454 5.010 4.556 -0.000 0.000 0.362 81 H C -1.097 174.268 175.328 0.063 0.000 1.183 81 H CA -0.692 55.404 56.048 0.080 0.000 1.197 81 H CB 1.829 31.621 29.762 0.051 0.000 1.835 81 H HN 0.515 nan 8.280 nan 0.000 0.567 82 H N 0.909 119.958 119.070 -0.035 0.000 2.808 82 H HA 0.420 4.975 4.556 -0.000 0.000 0.268 82 H C 0.659 175.931 175.328 -0.092 0.000 1.306 82 H CA 0.533 56.549 56.048 -0.052 0.000 1.565 82 H CB -0.353 29.371 29.762 -0.063 0.000 1.632 82 H HN 0.964 nan 8.280 nan 0.000 0.525 83 G N 4.443 113.101 108.800 -0.238 0.000 2.543 83 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.286 83 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.286 83 G C -1.539 173.124 174.900 -0.395 0.000 1.153 83 G CA 0.035 45.007 45.100 -0.213 0.000 0.968 83 G HN 0.574 nan 8.290 nan 0.000 0.544 84 P HA 0.318 nan 4.420 nan 0.000 0.268 84 P C 0.391 177.407 177.300 -0.473 0.000 1.329 84 P CA 0.154 62.788 63.100 -0.778 0.000 0.899 84 P CB 0.152 31.576 31.700 -0.461 0.000 1.378 85 L N 0.979 121.959 121.223 -0.404 0.000 2.257 85 L HA 0.298 4.638 4.340 -0.000 0.000 0.290 85 L C 0.376 176.897 176.870 -0.582 0.000 1.044 85 L CA -1.256 53.377 54.840 -0.344 0.000 0.810 85 L CB 0.329 42.305 42.059 -0.139 0.000 1.193 85 L HN -0.052 nan 8.230 nan 0.000 0.425 86 Y N 4.051 123.962 120.300 -0.650 0.000 2.526 86 Y HA 0.046 4.596 4.550 -0.000 0.000 0.330 86 Y C 0.634 176.494 175.900 -0.067 0.000 1.156 86 Y CA -0.201 57.626 58.100 -0.455 0.000 1.419 86 Y CB 0.680 39.045 38.460 -0.158 0.000 1.250 86 Y HN 0.486 nan 8.280 nan 0.000 0.540 87 L N 7.053 128.089 121.223 -0.311 0.000 2.628 87 L HA 0.030 4.370 4.340 -0.000 0.000 0.229 87 L C -0.259 176.385 176.870 -0.377 0.000 1.137 87 L CA -0.073 54.592 54.840 -0.292 0.000 0.909 87 L CB -0.454 41.497 42.059 -0.180 0.000 1.137 87 L HN 0.783 nan 8.230 nan 0.000 0.470 88 Y N -1.323 118.159 120.300 -1.362 0.000 3.589 88 Y HA -0.224 4.326 4.550 -0.000 0.000 0.218 88 Y C -0.226 175.464 175.900 -0.349 0.000 1.234 88 Y CA 0.012 57.581 58.100 -0.886 0.000 1.576 88 Y CB -2.058 36.110 38.460 -0.487 0.000 1.487 88 Y HN -0.003 nan 8.280 nan 0.000 0.616 89 V N -1.429 118.404 119.914 -0.134 0.000 3.087 89 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 89 V C 0.081 176.289 176.094 0.190 0.000 1.187 89 V CA -0.525 61.810 62.300 0.058 0.000 0.999 89 V CB 2.563 34.373 31.823 -0.023 0.000 1.049 89 V HN 0.279 nan 8.190 nan 0.000 0.431 90 T N -0.530 114.174 114.554 0.250 0.000 2.858 90 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 90 T C 0.728 175.564 174.700 0.226 0.000 1.052 90 T CA -0.599 61.647 62.100 0.244 0.000 1.009 90 T CB 1.671 70.699 68.868 0.266 0.000 1.241 90 T HN 0.417 nan 8.240 nan 0.000 0.542 91 L N -0.337 120.965 121.223 0.132 0.000 2.109 91 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 91 L C 2.629 179.631 176.870 0.221 0.000 1.086 91 L CA 1.420 56.307 54.840 0.077 0.000 0.760 91 L CB -0.529 41.380 42.059 -0.250 0.000 0.910 91 L HN 0.841 nan 8.230 nan 0.000 0.437 92 H N -0.926 118.346 119.070 0.336 0.000 2.387 92 H HA -0.243 4.313 4.556 -0.000 0.000 0.299 92 H C 2.145 177.586 175.328 0.188 0.000 1.090 92 H CA 1.689 57.908 56.048 0.285 0.000 1.332 92 H CB 0.268 30.170 29.762 0.234 0.000 1.386 92 H HN 0.364 nan 8.280 nan 0.000 0.516 93 E N 0.237 120.636 120.200 0.331 0.000 2.077 93 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 93 E C 1.774 178.506 176.600 0.219 0.000 0.989 93 E CA 0.971 57.541 56.400 0.283 0.000 0.800 93 E CB -0.092 29.812 29.700 0.339 0.000 0.746 93 E HN 0.419 nan 8.360 nan 0.000 0.452 94 F N 1.279 121.245 119.950 0.027 0.000 2.084 94 F HA -0.091 4.436 4.527 -0.000 0.000 0.296 94 F C 1.898 177.560 175.800 -0.230 0.000 1.111 94 F CA 1.467 59.247 58.000 -0.367 0.000 1.224 94 F CB -0.279 38.390 39.000 -0.553 0.000 0.991 94 F HN -0.008 nan 8.300 nan 0.000 0.471 95 I N 0.672 121.111 120.570 -0.218 0.000 2.264 95 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 95 I C 2.042 178.027 176.117 -0.220 0.000 1.111 95 I CA 1.258 62.422 61.300 -0.227 0.000 1.382 95 I CB -0.757 37.314 38.000 0.118 0.000 1.060 95 I HN 0.230 nan 8.210 nan 0.000 0.418 96 N N 0.765 119.413 118.700 -0.087 0.000 2.084 96 N HA -0.160 4.579 4.740 -0.000 0.000 0.190 96 N C 1.780 177.228 175.510 -0.105 0.000 1.030 96 N CA 1.206 54.224 53.050 -0.053 0.000 0.849 96 N CB -0.316 38.186 38.487 0.025 0.000 1.012 96 N HN 0.358 nan 8.380 nan 0.000 0.423 97 E N 1.258 121.373 120.200 -0.143 0.000 2.085 97 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 97 E C 1.919 178.393 176.600 -0.210 0.000 0.994 97 E CA 0.884 57.211 56.400 -0.123 0.000 0.801 97 E CB -0.408 29.252 29.700 -0.067 0.000 0.743 97 E HN 0.340 nan 8.360 nan 0.000 0.453 98 A N 1.556 124.084 122.820 -0.487 0.000 1.972 98 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 98 A C 2.072 179.559 177.584 -0.162 0.000 1.169 98 A CA 1.555 53.329 52.037 -0.438 0.000 0.635 98 A CB -0.276 18.270 19.000 -0.757 0.000 0.810 98 A HN 0.127 nan 8.150 nan 0.000 0.446 99 K N -1.216 119.084 120.400 -0.167 0.000 2.076 99 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 99 K C 2.349 178.914 176.600 -0.059 0.000 1.051 99 K CA 1.303 57.527 56.287 -0.106 0.000 0.949 99 K CB -0.150 32.288 32.500 -0.103 0.000 0.726 99 K HN 0.338 nan 8.250 nan 0.000 0.443 100 Q N 0.501 120.282 119.800 -0.032 0.000 2.030 100 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 100 Q C 1.796 177.801 176.000 0.009 0.000 0.986 100 Q CA 1.645 57.445 55.803 -0.005 0.000 0.843 100 Q CB -0.398 28.353 28.738 0.022 0.000 0.904 100 Q HN 0.288 nan 8.270 nan 0.000 0.420 101 F N -0.378 119.532 119.950 -0.068 0.000 2.126 101 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 101 F C 1.473 177.244 175.800 -0.048 0.000 1.096 101 F CA 0.902 58.876 58.000 -0.044 0.000 1.255 101 F CB -0.182 38.794 39.000 -0.040 0.000 0.997 101 F HN 0.134 nan 8.300 nan 0.000 0.479 102 L N 0.723 121.867 121.223 -0.132 0.000 2.362 102 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 102 L C 2.257 178.995 176.870 -0.219 0.000 1.134 102 L CA 1.351 56.068 54.840 -0.205 0.000 0.807 102 L CB -1.187 40.838 42.059 -0.057 0.000 0.927 102 L HN 0.189 nan 8.230 nan 0.000 0.447 103 K N -0.689 119.603 120.400 -0.180 0.000 2.211 103 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 103 K C 0.947 177.451 176.600 -0.159 0.000 1.052 103 K CA 0.764 56.969 56.287 -0.136 0.000 0.973 103 K CB 0.343 32.791 32.500 -0.087 0.000 0.766 103 K HN 0.241 nan 8.250 nan 0.000 0.466 104 D N 0.616 120.888 120.400 -0.214 0.000 2.271 104 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 104 D C -0.020 176.122 176.300 -0.265 0.000 0.967 104 D CA 0.583 54.465 54.000 -0.196 0.000 0.867 104 D CB 0.240 40.949 40.800 -0.153 0.000 0.960 104 D HN 0.143 nan 8.370 nan 0.000 0.509 105 N N 1.253 119.685 118.700 -0.447 0.000 2.752 105 N HA 0.113 4.853 4.740 -0.000 0.000 0.260 105 N C -2.155 173.134 175.510 -0.368 0.000 1.562 105 N CA -0.877 51.911 53.050 -0.436 0.000 0.788 105 N CB 2.198 40.290 38.487 -0.659 0.000 1.192 105 N HN 0.026 nan 8.380 nan 0.000 0.503 106 P HA -0.121 nan 4.420 nan 0.000 0.228 106 P C 1.123 178.351 177.300 -0.119 0.000 1.151 106 P CA 1.021 64.029 63.100 -0.154 0.000 0.770 106 P CB 0.242 31.875 31.700 -0.110 0.000 0.786 107 S N -2.227 113.400 115.700 -0.122 0.000 2.607 107 S HA 0.027 4.496 4.470 -0.000 0.000 0.224 107 S C 0.813 175.348 174.600 -0.108 0.000 0.969 107 S CA -0.039 58.106 58.200 -0.093 0.000 0.927 107 S CB -0.421 62.732 63.200 -0.077 0.000 0.772 107 S HN 0.078 nan 8.310 nan 0.000 0.533 108 E N 0.579 120.708 120.200 -0.118 0.000 2.285 108 E HA 0.673 5.023 4.350 -0.000 0.000 0.254 108 E C -0.431 176.155 176.600 -0.023 0.000 1.011 108 E CA -0.500 55.847 56.400 -0.088 0.000 0.873 108 E CB 1.239 30.949 29.700 0.017 0.000 1.229 108 E HN 0.162 nan 8.360 nan 0.000 0.422 109 T N -0.557 114.010 114.554 0.022 0.000 2.792 109 T HA 0.612 4.962 4.350 -0.000 0.000 0.303 109 T C -1.781 172.990 174.700 0.119 0.000 1.310 109 T CA -0.691 61.446 62.100 0.062 0.000 1.007 109 T CB 0.938 69.832 68.868 0.043 0.000 1.335 109 T HN 0.449 nan 8.240 nan 0.000 0.504 110 I N 0.811 121.472 120.570 0.152 0.000 2.571 110 I HA 0.732 4.902 4.170 -0.000 0.000 0.289 110 I C -1.682 174.585 176.117 0.249 0.000 1.115 110 I CA -0.790 60.650 61.300 0.232 0.000 1.045 110 I CB 1.387 39.562 38.000 0.291 0.000 1.238 110 I HN 0.466 nan 8.210 nan 0.000 0.424 111 I N 7.108 127.812 120.570 0.222 0.000 2.371 111 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 111 I C 0.079 176.382 176.117 0.310 0.000 1.028 111 I CA -0.109 61.329 61.300 0.230 0.000 1.345 111 I CB 1.373 39.418 38.000 0.075 0.000 1.407 111 I HN 0.702 nan 8.210 nan 0.000 0.501 112 M N 6.302 126.104 119.600 0.337 0.000 2.072 112 M HA 0.372 4.851 4.480 -0.000 0.000 0.331 112 M C -0.396 176.017 176.300 0.188 0.000 1.004 112 M CA -0.274 55.199 55.300 0.289 0.000 0.952 112 M CB 1.011 33.842 32.600 0.385 0.000 1.511 112 M HN 0.620 nan 8.290 nan 0.000 0.422 113 S N 5.587 121.360 115.700 0.122 0.000 2.523 113 S HA 0.446 4.915 4.470 -0.000 0.000 0.275 113 S C -0.843 173.738 174.600 -0.031 0.000 1.281 113 S CA -0.677 57.564 58.200 0.068 0.000 1.050 113 S CB 0.612 63.868 63.200 0.093 0.000 0.937 113 S HN 0.812 nan 8.310 nan 0.000 0.492 114 L N 5.405 126.593 121.223 -0.059 0.000 2.345 114 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 114 L C -0.721 176.119 176.870 -0.050 0.000 0.999 114 L CA -0.461 54.320 54.840 -0.099 0.000 0.849 114 L CB 1.201 43.128 42.059 -0.220 0.000 1.220 114 L HN 0.813 nan 8.230 nan 0.000 0.422 115 K N 5.169 125.489 120.400 -0.133 0.000 2.292 115 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 115 K C -0.135 176.278 176.600 -0.311 0.000 0.940 115 K CA -0.741 55.408 56.287 -0.230 0.000 0.811 115 K CB 1.145 33.463 32.500 -0.303 0.000 1.120 115 K HN 0.339 nan 8.250 nan 0.000 0.428 116 K N 3.871 123.935 120.400 -0.561 0.000 2.167 116 K HA 0.009 4.329 4.320 -0.000 0.000 0.275 116 K C 0.140 176.470 176.600 -0.449 0.000 1.103 116 K CA 0.188 55.928 56.287 -0.913 0.000 0.963 116 K CB 1.174 32.880 32.500 -1.324 0.000 1.243 116 K HN 0.802 nan 8.250 nan 0.000 0.407 117 E N 2.300 122.346 120.200 -0.258 0.000 2.077 117 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 117 E C -0.520 176.087 176.600 0.011 0.000 0.989 117 E CA 1.349 57.679 56.400 -0.117 0.000 0.800 117 E CB 0.032 29.715 29.700 -0.027 0.000 0.746 117 E HN 0.612 nan 8.360 nan 0.000 0.452 118 Y N -0.401 119.791 120.300 -0.181 0.000 2.605 118 Y HA 0.423 4.973 4.550 -0.000 0.000 0.343 118 Y C -0.910 174.885 175.900 -0.175 0.000 1.036 118 Y CA -1.808 56.204 58.100 -0.146 0.000 1.065 118 Y CB 1.541 39.938 38.460 -0.105 0.000 1.288 118 Y HN -0.185 nan 8.280 nan 0.000 0.481 119 E N 1.932 121.787 120.200 -0.575 0.000 2.384 119 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 119 E C -1.004 175.433 176.600 -0.272 0.000 1.012 119 E CA -0.031 56.117 56.400 -0.420 0.000 0.901 119 E CB 0.223 29.639 29.700 -0.474 0.000 0.967 119 E HN 0.385 nan 8.360 nan 0.000 0.435 120 D N 3.649 123.965 120.400 -0.140 0.000 2.548 120 D HA -0.095 4.545 4.640 -0.000 0.000 0.231 120 D C 0.345 176.596 176.300 -0.082 0.000 1.142 120 D CA 0.791 54.755 54.000 -0.061 0.000 0.866 120 D CB 0.281 41.069 40.800 -0.019 0.000 1.190 120 D HN 0.497 nan 8.370 nan 0.000 0.469 121 M N 1.897 121.466 119.600 -0.053 0.000 2.245 121 M HA -0.027 4.453 4.480 -0.000 0.000 0.344 121 M C 0.943 177.219 176.300 -0.040 0.000 1.170 121 M CA -0.244 55.030 55.300 -0.044 0.000 1.135 121 M CB 0.514 33.094 32.600 -0.034 0.000 1.574 121 M HN 0.081 nan 8.290 nan 0.000 0.452 122 K N 2.483 122.861 120.400 -0.037 0.000 2.165 122 K HA 0.206 4.526 4.320 -0.000 0.000 0.270 122 K C 0.541 177.127 176.600 -0.024 0.000 1.091 122 K CA 0.342 56.609 56.287 -0.032 0.000 1.019 122 K CB -0.820 31.663 32.500 -0.029 0.000 1.101 122 K HN 1.013 nan 8.250 nan 0.000 0.397 123 G N 0.634 109.420 108.800 -0.022 0.000 3.288 123 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 123 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 123 G C 0.082 174.972 174.900 -0.016 0.000 0.944 123 G CA -0.247 44.843 45.100 -0.017 0.000 0.854 123 G HN 0.811 nan 8.290 nan 0.000 0.632 124 A N 0.537 123.347 122.820 -0.017 0.000 2.462 124 A HA 0.610 4.930 4.320 -0.000 0.000 0.243 124 A C 1.309 178.887 177.584 -0.010 0.000 1.076 124 A CA 0.622 52.651 52.037 -0.013 0.000 0.773 124 A CB 0.474 19.468 19.000 -0.011 0.000 1.010 124 A HN 0.151 nan 8.150 nan 0.000 0.493 125 E N 0.433 120.628 120.200 -0.008 0.000 2.051 125 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 125 E C 0.167 176.764 176.600 -0.005 0.000 0.979 125 E CA 0.923 57.319 56.400 -0.007 0.000 0.803 125 E CB 0.176 29.872 29.700 -0.008 0.000 0.761 125 E HN 0.791 nan 8.360 nan 0.000 0.451 126 D N -0.633 119.764 120.400 -0.005 0.000 2.621 126 D HA 0.165 4.805 4.640 -0.000 0.000 0.255 126 D C -0.319 175.985 176.300 0.006 0.000 1.122 126 D CA -0.314 53.686 54.000 -0.001 0.000 1.096 126 D CB 1.620 42.418 40.800 -0.004 0.000 1.282 126 D HN -0.055 nan 8.370 nan 0.000 0.619 127 S N -0.454 115.256 115.700 0.016 0.000 2.632 127 S HA 0.111 4.581 4.470 -0.000 0.000 0.267 127 S C 1.290 175.919 174.600 0.048 0.000 1.276 127 S CA -0.571 57.654 58.200 0.042 0.000 0.998 127 S CB 0.695 63.927 63.200 0.052 0.000 0.953 127 S HN 0.490 nan 8.310 nan 0.000 0.547 128 F N 2.028 121.937 119.950 -0.068 0.000 2.126 128 F HA -0.124 4.402 4.527 -0.000 0.000 0.299 128 F C 2.695 178.407 175.800 -0.147 0.000 1.096 128 F CA 2.222 60.154 58.000 -0.113 0.000 1.255 128 F CB -0.778 38.132 39.000 -0.151 0.000 0.997 128 F HN 0.782 nan 8.300 nan 0.000 0.479 129 S N -0.859 114.903 115.700 0.104 0.000 2.355 129 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 129 S C 2.156 176.751 174.600 -0.010 0.000 1.031 129 S CA 1.436 59.640 58.200 0.006 0.000 0.993 129 S CB -1.035 62.274 63.200 0.182 0.000 0.859 129 S HN 0.371 nan 8.310 nan 0.000 0.453 130 S N 1.602 117.312 115.700 0.016 0.000 2.368 130 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 130 S C 2.104 176.689 174.600 -0.025 0.000 1.029 130 S CA 1.573 59.779 58.200 0.010 0.000 0.988 130 S CB -1.019 62.192 63.200 0.018 0.000 0.838 130 S HN 0.726 nan 8.310 nan 0.000 0.462 131 T N 1.946 116.468 114.554 -0.054 0.000 2.684 131 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 131 T C 1.454 176.159 174.700 0.008 0.000 1.036 131 T CA 1.472 63.546 62.100 -0.043 0.000 1.148 131 T CB -0.466 68.353 68.868 -0.083 0.000 0.863 131 T HN 0.447 nan 8.240 nan 0.000 0.436 132 F N 2.036 121.837 119.950 -0.249 0.000 2.146 132 F HA -0.026 4.500 4.527 -0.000 0.000 0.298 132 F C 2.220 178.022 175.800 0.004 0.000 1.096 132 F CA 1.238 59.106 58.000 -0.221 0.000 1.275 132 F CB -0.314 38.298 39.000 -0.647 0.000 1.008 132 F HN 0.186 nan 8.300 nan 0.000 0.480 133 E N -0.008 120.030 120.200 -0.270 0.000 2.208 133 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 133 E C 1.954 178.487 176.600 -0.112 0.000 0.988 133 E CA 1.034 57.329 56.400 -0.175 0.000 0.828 133 E CB -0.089 29.653 29.700 0.071 0.000 0.763 133 E HN 0.487 nan 8.360 nan 0.000 0.478 134 K N 0.451 120.801 120.400 -0.083 0.000 2.284 134 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 134 K C 1.669 178.212 176.600 -0.095 0.000 1.048 134 K CA 0.519 56.766 56.287 -0.066 0.000 0.987 134 K CB 0.305 32.782 32.500 -0.038 0.000 0.800 134 K HN -0.081 nan 8.250 nan 0.000 0.486 135 K N -0.870 119.463 120.400 -0.113 0.000 2.360 135 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 135 K C 0.583 176.948 176.600 -0.392 0.000 1.049 135 K CA 0.388 56.530 56.287 -0.241 0.000 1.049 135 K CB 0.589 32.902 32.500 -0.311 0.000 0.881 135 K HN 0.073 nan 8.250 nan 0.000 0.542 136 Y N -1.927 118.224 120.300 -0.248 0.000 3.116 136 Y HA 0.067 4.617 4.550 -0.000 0.000 0.220 136 Y C 1.638 177.394 175.900 -0.240 0.000 0.965 136 Y CA -0.618 57.356 58.100 -0.210 0.000 1.476 136 Y CB -0.425 37.875 38.460 -0.267 0.000 1.493 136 Y HN -0.168 nan 8.280 nan 0.000 0.423 137 F N 0.892 120.295 119.950 -0.912 0.000 2.192 137 F HA -0.192 4.334 4.527 -0.000 0.000 0.301 137 F C 2.120 177.767 175.800 -0.255 0.000 1.079 137 F CA 0.966 58.391 58.000 -0.960 0.000 1.303 137 F CB -0.554 37.862 39.000 -0.974 0.000 1.024 137 F HN -0.067 nan 8.300 nan 0.000 0.494 138 V N 0.265 120.050 119.914 -0.214 0.000 3.383 138 V HA -0.133 3.987 4.120 -0.000 0.000 0.272 138 V C 0.670 176.726 176.094 -0.063 0.000 1.181 138 V CA 0.870 63.062 62.300 -0.181 0.000 1.171 138 V CB -1.016 30.737 31.823 -0.117 0.000 0.800 138 V HN 0.161 nan 8.190 nan 0.000 0.515 139 D N -0.045 120.411 120.400 0.094 0.000 2.350 139 D HA 0.125 4.764 4.640 -0.000 0.000 0.249 139 D C -1.602 174.764 176.300 0.109 0.000 1.119 139 D CA -1.760 52.322 54.000 0.137 0.000 0.886 139 D CB 1.935 42.882 40.800 0.245 0.000 1.195 139 D HN 0.125 nan 8.370 nan 0.000 0.437 140 P HA -0.119 nan 4.420 nan 0.000 0.221 140 P C 1.211 178.498 177.300 -0.021 0.000 1.145 140 P CA 0.877 63.972 63.100 -0.008 0.000 0.795 140 P CB 0.072 31.758 31.700 -0.023 0.000 0.775 141 I N -4.275 116.245 120.570 -0.084 0.000 2.361 141 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 141 I C 0.817 176.855 176.117 -0.131 0.000 1.133 141 I CA 0.600 61.804 61.300 -0.161 0.000 1.413 141 I CB -1.900 35.924 38.000 -0.294 0.000 1.073 141 I HN -0.249 nan 8.210 nan 0.000 0.424 142 F N 2.661 122.643 119.950 0.054 0.000 2.533 142 F HA 0.213 4.740 4.527 -0.000 0.000 0.378 142 F C 0.685 176.511 175.800 0.043 0.000 1.070 142 F CA -0.383 57.684 58.000 0.112 0.000 1.172 142 F CB -0.008 39.075 39.000 0.139 0.000 1.085 142 F HN -0.016 nan 8.300 nan 0.000 0.552 143 L N 5.761 127.155 121.223 0.285 0.000 2.410 143 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 143 L C 0.801 177.787 176.870 0.194 0.000 1.152 143 L CA -0.175 54.768 54.840 0.172 0.000 0.855 143 L CB 0.643 42.791 42.059 0.148 0.000 1.129 143 L HN 0.615 nan 8.230 nan 0.000 0.463 144 K N 2.474 122.932 120.400 0.096 0.000 2.358 144 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 144 K C 0.265 176.922 176.600 0.095 0.000 1.025 144 K CA 0.016 56.358 56.287 0.091 0.000 1.104 144 K CB 0.382 32.868 32.500 -0.023 0.000 0.855 144 K HN 0.506 nan 8.250 nan 0.000 0.531 145 T N 2.047 116.646 114.554 0.075 0.000 2.889 145 T HA 0.197 4.547 4.350 -0.000 0.000 0.291 145 T C 0.469 175.192 174.700 0.039 0.000 0.995 145 T CA -0.067 62.065 62.100 0.052 0.000 1.092 145 T CB 1.553 70.445 68.868 0.040 0.000 0.954 145 T HN 0.102 nan 8.240 nan 0.000 0.506 146 E N 0.608 120.829 120.200 0.034 0.000 2.950 146 E HA 0.680 5.030 4.350 -0.000 0.000 0.234 146 E C 0.747 177.357 176.600 0.017 0.000 0.936 146 E CA -0.834 55.575 56.400 0.015 0.000 1.114 146 E CB 0.643 30.371 29.700 0.046 0.000 1.555 146 E HN 0.844 nan 8.360 nan 0.000 0.488 147 G N 1.067 109.891 108.800 0.040 0.000 2.642 147 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.231 147 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.231 147 G C -0.497 174.456 174.900 0.088 0.000 1.338 147 G CA -0.115 45.023 45.100 0.063 0.000 0.883 147 G HN 0.585 nan 8.290 nan 0.000 0.570 148 N N 0.637 119.399 118.700 0.104 0.000 2.739 148 N HA 0.279 5.019 4.740 -0.000 0.000 0.266 148 N C 0.786 176.377 175.510 0.135 0.000 1.168 148 N CA -0.414 52.726 53.050 0.150 0.000 1.055 148 N CB -0.352 38.203 38.487 0.114 0.000 1.393 148 N HN 0.457 nan 8.380 nan 0.000 0.514 149 I N 3.471 124.116 120.570 0.124 0.000 2.742 149 I HA -0.118 4.052 4.170 -0.000 0.000 0.287 149 I C 0.795 177.002 176.117 0.150 0.000 1.186 149 I CA 0.290 61.645 61.300 0.092 0.000 1.417 149 I CB 0.088 38.088 38.000 -0.000 0.000 1.377 149 I HN 0.228 nan 8.210 nan 0.000 0.556 150 K N 5.282 125.749 120.400 0.113 0.000 2.117 150 K HA 0.179 4.499 4.320 -0.000 0.000 0.240 150 K C 0.716 177.382 176.600 0.110 0.000 1.031 150 K CA -0.691 55.665 56.287 0.115 0.000 0.909 150 K CB 0.880 33.431 32.500 0.085 0.000 1.097 150 K HN 0.394 nan 8.250 nan 0.000 0.492 151 L N 1.465 122.749 121.223 0.102 0.000 2.109 151 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 151 L C 1.901 178.802 176.870 0.051 0.000 1.086 151 L CA 2.105 56.992 54.840 0.079 0.000 0.760 151 L CB -1.052 41.050 42.059 0.070 0.000 0.910 151 L HN 0.868 nan 8.230 nan 0.000 0.437 152 G N -0.680 108.149 108.800 0.048 0.000 2.442 152 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 152 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 152 G C 1.174 176.093 174.900 0.031 0.000 1.141 152 G CA 1.013 46.134 45.100 0.034 0.000 0.763 152 G HN 0.517 nan 8.290 nan 0.000 0.554 153 D N 0.939 121.363 120.400 0.040 0.000 2.234 153 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 153 D C 2.539 178.862 176.300 0.040 0.000 0.962 153 D CA 0.967 54.989 54.000 0.038 0.000 0.855 153 D CB -0.141 40.684 40.800 0.043 0.000 0.951 153 D HN 0.391 nan 8.370 nan 0.000 0.500 154 A N 1.012 123.860 122.820 0.048 0.000 2.132 154 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 154 A C 1.058 178.660 177.584 0.031 0.000 1.154 154 A CA -0.147 51.921 52.037 0.052 0.000 0.753 154 A CB -0.145 18.901 19.000 0.076 0.000 0.826 154 A HN 0.054 nan 8.150 nan 0.000 0.469 155 R N -0.394 120.113 120.500 0.013 0.000 2.502 155 R HA 0.319 4.659 4.340 -0.000 0.000 0.292 155 R C 1.211 177.500 176.300 -0.017 0.000 0.998 155 R CA 0.626 56.720 56.100 -0.010 0.000 1.056 155 R CB -0.141 30.148 30.300 -0.020 0.000 0.939 155 R HN 0.619 nan 8.270 nan 0.000 0.411 156 G N 2.030 110.813 108.800 -0.030 0.000 2.253 156 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 156 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 156 G C 0.106 174.986 174.900 -0.034 0.000 0.998 156 G CA 0.174 45.248 45.100 -0.042 0.000 0.621 156 G HN 0.518 nan 8.290 nan 0.000 0.524 157 K N -0.348 120.047 120.400 -0.008 0.000 2.245 157 K HA 0.776 5.096 4.320 -0.000 0.000 0.234 157 K C -0.250 176.362 176.600 0.020 0.000 1.021 157 K CA -0.948 55.337 56.287 -0.003 0.000 0.898 157 K CB 1.633 34.151 32.500 0.030 0.000 1.163 157 K HN 0.128 nan 8.250 nan 0.000 0.459 158 I N 2.127 122.706 120.570 0.014 0.000 2.355 158 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 158 I C -0.567 175.711 176.117 0.269 0.000 0.999 158 I CA -0.987 60.361 61.300 0.081 0.000 1.163 158 I CB 1.660 39.591 38.000 -0.115 0.000 1.316 158 I HN 0.160 nan 8.210 nan 0.000 0.454 159 V N 7.068 127.142 119.914 0.266 0.000 2.461 159 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 159 V C 0.000 176.319 176.094 0.375 0.000 1.047 159 V CA -0.517 61.957 62.300 0.291 0.000 0.955 159 V CB 1.454 33.413 31.823 0.226 0.000 0.988 159 V HN 0.441 nan 8.190 nan 0.000 0.471 160 L N 6.053 127.508 121.223 0.388 0.000 2.309 160 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 160 L C -0.654 176.389 176.870 0.288 0.000 1.036 160 L CA -0.100 54.941 54.840 0.336 0.000 0.806 160 L CB 1.381 43.592 42.059 0.253 0.000 1.220 160 L HN 0.669 nan 8.230 nan 0.000 0.429 161 L N 5.196 126.580 121.223 0.269 0.000 2.324 161 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 161 L C -0.613 176.283 176.870 0.044 0.000 1.012 161 L CA -0.545 54.470 54.840 0.292 0.000 0.859 161 L CB 0.499 42.778 42.059 0.368 0.000 1.224 161 L HN 0.636 nan 8.230 nan 0.000 0.429 162 K N 4.941 125.280 120.400 -0.102 0.000 2.378 162 K HA 0.194 4.514 4.320 -0.000 0.000 0.288 162 K C 0.326 176.664 176.600 -0.437 0.000 1.057 162 K CA -0.290 55.734 56.287 -0.438 0.000 0.971 162 K CB 0.720 32.795 32.500 -0.710 0.000 0.975 162 K HN 0.527 nan 8.250 nan 0.000 0.475 163 R N 2.094 122.378 120.500 -0.360 0.000 2.362 163 R HA 0.055 4.395 4.340 -0.000 0.000 0.227 163 R C -0.099 176.031 176.300 -0.283 0.000 0.905 163 R CA 0.058 55.926 56.100 -0.386 0.000 1.067 163 R CB 0.101 30.162 30.300 -0.399 0.000 1.078 163 R HN 0.593 nan 8.270 nan 0.000 0.516 164 Y N -1.582 118.580 120.300 -0.230 0.000 2.420 164 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 164 Y C 1.285 177.121 175.900 -0.107 0.000 1.094 164 Y CA -1.149 56.842 58.100 -0.183 0.000 1.126 164 Y CB 1.053 39.449 38.460 -0.108 0.000 1.217 164 Y HN -0.144 nan 8.280 nan 0.000 0.462 165 S N 0.659 116.369 115.700 0.017 0.000 2.439 165 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 165 S C 1.621 176.262 174.600 0.068 0.000 1.029 165 S CA 0.357 58.553 58.200 -0.007 0.000 0.946 165 S CB -0.792 62.405 63.200 -0.004 0.000 0.797 165 S HN 1.037 nan 8.310 nan 0.000 0.504 166 G N 1.845 110.746 108.800 0.168 0.000 3.186 166 G HA2 0.175 4.135 3.960 -0.000 0.000 0.214 166 G HA3 0.175 4.135 3.960 -0.000 0.000 0.214 166 G C 0.311 175.334 174.900 0.206 0.000 1.222 166 G CA 0.142 45.341 45.100 0.164 0.000 0.921 166 G HN 0.543 nan 8.290 nan 0.000 0.504 167 S N -0.514 115.313 115.700 0.211 0.000 2.569 167 S HA 0.105 4.574 4.470 -0.000 0.000 0.274 167 S C 1.197 175.879 174.600 0.136 0.000 1.353 167 S CA -0.071 58.255 58.200 0.210 0.000 1.023 167 S CB 0.685 63.910 63.200 0.042 0.000 0.876 167 S HN 0.367 nan 8.310 nan 0.000 0.540 168 N N 0.631 119.420 118.700 0.148 0.000 2.008 168 N HA 0.141 4.880 4.740 -0.000 0.000 0.228 168 N C -1.116 174.475 175.510 0.134 0.000 1.375 168 N CA -0.024 53.097 53.050 0.118 0.000 0.856 168 N CB 0.538 39.086 38.487 0.102 0.000 1.096 168 N HN 0.558 nan 8.380 nan 0.000 0.489 169 E N 1.710 122.027 120.200 0.196 0.000 2.166 169 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 169 E C -2.549 174.240 176.600 0.316 0.000 0.941 169 E CA -2.055 54.504 56.400 0.266 0.000 0.784 169 E CB 1.657 31.608 29.700 0.418 0.000 1.115 169 E HN -0.008 nan 8.360 nan 0.000 0.399 170 P HA 0.415 nan 4.420 nan 0.000 0.271 170 P C -0.943 176.547 177.300 0.318 0.000 1.218 170 P CA -0.028 63.194 63.100 0.203 0.000 0.780 170 P CB 0.925 32.699 31.700 0.123 0.000 0.901 171 G N 0.305 109.268 108.800 0.272 0.000 2.462 171 G HA2 0.494 4.454 3.960 -0.000 0.000 0.424 171 G HA3 0.494 4.454 3.960 -0.000 0.000 0.424 171 G C -0.200 174.847 174.900 0.245 0.000 1.573 171 G CA 0.275 45.587 45.100 0.353 0.000 0.913 171 G HN 0.835 nan 8.290 nan 0.000 0.672 172 G N 0.625 109.499 108.800 0.124 0.000 2.562 172 G HA2 0.080 4.040 3.960 -0.000 0.000 0.250 172 G HA3 0.080 4.040 3.960 -0.000 0.000 0.250 172 G C -0.242 174.579 174.900 -0.131 0.000 1.269 172 G CA 0.337 45.422 45.100 -0.025 0.000 0.919 172 G HN 1.759 nan 8.290 nan 0.000 0.574 173 Y N 2.239 122.645 120.300 0.178 0.000 2.341 173 Y HA 0.408 4.957 4.550 -0.000 0.000 0.340 173 Y C 1.284 177.252 175.900 0.114 0.000 0.997 173 Y CA -0.779 57.432 58.100 0.185 0.000 1.149 173 Y CB 0.725 39.353 38.460 0.280 0.000 1.171 173 Y HN 0.471 nan 8.280 nan 0.000 0.494 174 N N 1.886 120.733 118.700 0.246 0.000 2.344 174 N HA -0.122 4.618 4.740 -0.000 0.000 0.236 174 N C -0.162 175.416 175.510 0.113 0.000 1.279 174 N CA 0.061 53.186 53.050 0.124 0.000 0.882 174 N CB 0.412 38.979 38.487 0.132 0.000 1.110 174 N HN 0.649 nan 8.380 nan 0.000 0.436 175 N N 0.276 118.947 118.700 -0.049 0.000 2.513 175 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 175 N C -1.107 174.434 175.510 0.052 0.000 1.180 175 N CA -0.003 52.957 53.050 -0.150 0.000 0.948 175 N CB 0.173 38.525 38.487 -0.226 0.000 1.083 175 N HN 0.348 nan 8.380 nan 0.000 0.455 176 F N 2.088 122.119 119.950 0.135 0.000 2.661 176 F HA 0.449 4.976 4.527 -0.000 0.000 0.347 176 F C 1.178 177.116 175.800 0.229 0.000 1.086 176 F CA -1.186 56.923 58.000 0.181 0.000 1.016 176 F CB -0.103 39.016 39.000 0.198 0.000 1.368 176 F HN 0.366 nan 8.300 nan 0.000 0.505 177 Y N 0.991 121.528 120.300 0.395 0.000 1.938 177 Y HA -0.280 4.270 4.550 -0.000 0.000 0.253 177 Y C 0.953 176.941 175.900 0.147 0.000 1.163 177 Y CA 2.195 60.403 58.100 0.180 0.000 1.086 177 Y CB -0.471 38.031 38.460 0.069 0.000 0.928 177 Y HN 0.624 nan 8.280 nan 0.000 0.493 178 W N 2.217 123.222 121.300 -0.491 0.000 3.957 178 W HA -0.161 4.499 4.660 -0.000 0.000 0.440 178 W C -2.546 173.300 176.519 -1.121 0.000 1.792 178 W CA -0.067 56.749 57.345 -0.880 0.000 0.635 178 W CB -1.271 28.047 29.460 -0.238 0.000 2.887 178 W HN 0.233 nan 8.180 nan 0.000 0.739 179 P HA 0.118 nan 4.420 nan 0.000 0.276 179 P C -0.251 176.948 177.300 -0.169 0.000 1.244 179 P CA -0.051 62.640 63.100 -0.683 0.000 0.801 179 P CB 0.898 32.264 31.700 -0.558 0.000 1.006 180 D N 1.358 121.738 120.400 -0.033 0.000 2.390 180 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 180 D C 0.549 176.931 176.300 0.136 0.000 1.144 180 D CA 0.369 54.447 54.000 0.131 0.000 0.880 180 D CB -0.269 40.591 40.800 0.100 0.000 1.182 180 D HN 0.313 nan 8.370 nan 0.000 0.451 181 N N 2.295 121.151 118.700 0.259 0.000 2.650 181 N HA -0.254 4.486 4.740 -0.000 0.000 0.272 181 N C -1.186 174.335 175.510 0.019 0.000 1.058 181 N CA 1.139 54.162 53.050 -0.045 0.000 0.765 181 N CB -0.535 37.716 38.487 -0.392 0.000 0.902 181 N HN 0.727 nan 8.380 nan 0.000 0.551 182 E N -1.113 119.172 120.200 0.143 0.000 2.449 182 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 182 E C -1.254 175.475 176.600 0.214 0.000 1.059 182 E CA -0.620 55.872 56.400 0.153 0.000 0.854 182 E CB 1.063 30.858 29.700 0.157 0.000 1.465 182 E HN 0.137 nan 8.360 nan 0.000 0.462 183 T N 1.664 116.317 114.554 0.165 0.000 2.812 183 T HA 0.618 4.967 4.350 -0.000 0.000 0.282 183 T C -1.152 173.627 174.700 0.132 0.000 0.990 183 T CA -0.503 61.616 62.100 0.032 0.000 0.960 183 T CB 0.127 68.989 68.868 -0.012 0.000 0.948 183 T HN 0.373 nan 8.240 nan 0.000 0.438 184 F N -0.600 119.307 119.950 -0.072 0.000 2.754 184 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 184 F C -0.597 175.159 175.800 -0.074 0.000 1.156 184 F CA -1.172 56.798 58.000 -0.050 0.000 0.950 184 F CB 1.634 40.612 39.000 -0.037 0.000 1.388 184 F HN 0.426 nan 8.300 nan 0.000 0.485 185 T N 0.410 115.072 114.554 0.181 0.000 3.109 185 T HA 0.679 5.028 4.350 -0.000 0.000 0.311 185 T C -1.191 173.544 174.700 0.058 0.000 1.011 185 T CA -0.052 62.057 62.100 0.016 0.000 1.026 185 T CB 0.992 69.854 68.868 -0.009 0.000 1.047 185 T HN 1.078 nan 8.240 nan 0.000 0.448 186 T N 1.805 116.333 114.554 -0.043 0.000 2.693 186 T HA 0.688 5.038 4.350 -0.000 0.000 0.278 186 T C -0.366 174.218 174.700 -0.193 0.000 0.994 186 T CA -0.873 61.198 62.100 -0.048 0.000 1.033 186 T CB 1.447 70.360 68.868 0.075 0.000 1.342 186 T HN 0.599 nan 8.240 nan 0.000 0.538 187 T N 0.279 114.757 114.554 -0.127 0.000 2.823 187 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 187 T C 0.549 175.188 174.700 -0.101 0.000 0.998 187 T CA -0.597 61.418 62.100 -0.143 0.000 0.994 187 T CB 0.676 69.500 68.868 -0.074 0.000 0.960 187 T HN 0.393 nan 8.240 nan 0.000 0.448 188 V N 4.756 124.598 119.914 -0.121 0.000 2.686 188 V HA 0.255 4.375 4.120 -0.000 0.000 0.213 188 V C 1.517 177.674 176.094 0.105 0.000 1.163 188 V CA 0.169 62.484 62.300 0.024 0.000 1.208 188 V CB -0.829 30.998 31.823 0.007 0.000 0.840 188 V HN 0.768 nan 8.190 nan 0.000 0.505 189 N N -0.799 117.967 118.700 0.109 0.000 2.465 189 N HA 0.123 4.863 4.740 -0.000 0.000 0.294 189 N C 1.294 176.838 175.510 0.056 0.000 1.333 189 N CA -0.214 52.899 53.050 0.105 0.000 0.932 189 N CB 0.024 38.590 38.487 0.131 0.000 1.092 189 N HN 0.280 nan 8.380 nan 0.000 0.519 190 Q N -0.346 119.485 119.800 0.052 0.000 2.020 190 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 190 Q C 0.926 176.936 176.000 0.015 0.000 0.982 190 Q CA 1.937 57.759 55.803 0.032 0.000 0.838 190 Q CB -0.252 28.506 28.738 0.035 0.000 0.899 190 Q HN 0.507 nan 8.270 nan 0.000 0.423 191 N N 0.377 119.087 118.700 0.017 0.000 2.413 191 N HA 0.116 4.856 4.740 -0.000 0.000 0.193 191 N C 0.219 175.706 175.510 -0.038 0.000 1.043 191 N CA 0.543 53.592 53.050 -0.002 0.000 0.910 191 N CB -0.605 37.891 38.487 0.014 0.000 1.111 191 N HN 0.111 nan 8.380 nan 0.000 0.452 192 A N 0.662 123.464 122.820 -0.030 0.000 2.608 192 A HA -0.090 4.229 4.320 -0.000 0.000 0.246 192 A C 0.005 177.454 177.584 -0.225 0.000 0.998 192 A CA 0.550 52.525 52.037 -0.104 0.000 0.796 192 A CB -0.886 18.096 19.000 -0.030 0.000 0.895 192 A HN 0.533 nan 8.150 nan 0.000 0.508 193 N N 0.203 118.662 118.700 -0.401 0.000 2.384 193 N HA 0.653 5.393 4.740 -0.000 0.000 0.301 193 N C -1.195 173.754 175.510 -0.936 0.000 1.133 193 N CA -0.430 52.246 53.050 -0.624 0.000 0.853 193 N CB 1.812 39.869 38.487 -0.716 0.000 1.241 193 N HN 0.591 nan 8.380 nan 0.000 0.502 194 V N 1.275 120.671 119.914 -0.863 0.000 2.808 194 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 194 V C -1.280 174.463 176.094 -0.585 0.000 1.099 194 V CA -0.220 61.593 62.300 -0.811 0.000 0.920 194 V CB 2.043 33.350 31.823 -0.860 0.000 1.014 194 V HN 0.733 nan 8.190 nan 0.000 0.425 195 T N 5.668 119.936 114.554 -0.476 0.000 2.812 195 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 195 T C -0.989 173.437 174.700 -0.456 0.000 0.990 195 T CA -0.347 61.553 62.100 -0.333 0.000 0.960 195 T CB 1.505 70.366 68.868 -0.012 0.000 0.948 195 T HN 0.561 nan 8.240 nan 0.000 0.438 196 V N 3.807 123.231 119.914 -0.817 0.000 2.588 196 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 196 V C -0.446 175.243 176.094 -0.674 0.000 1.042 196 V CA -0.864 60.927 62.300 -0.847 0.000 0.877 196 V CB 1.986 32.955 31.823 -1.423 0.000 0.996 196 V HN 0.698 nan 8.190 nan 0.000 0.425 197 Q N 3.424 123.090 119.800 -0.223 0.000 2.431 197 Q HA 0.342 4.682 4.340 -0.000 0.000 0.249 197 Q C -1.409 174.681 176.000 0.150 0.000 1.025 197 Q CA -0.139 55.628 55.803 -0.061 0.000 0.835 197 Q CB 1.355 30.083 28.738 -0.016 0.000 1.207 197 Q HN 0.852 nan 8.270 nan 0.000 0.490 198 D N 3.591 124.074 120.400 0.138 0.000 2.613 198 D HA 0.170 4.810 4.640 -0.000 0.000 0.312 198 D C -0.809 175.623 176.300 0.220 0.000 1.202 198 D CA -0.237 53.899 54.000 0.227 0.000 0.825 198 D CB 0.333 41.280 40.800 0.246 0.000 1.113 198 D HN 0.221 nan 8.370 nan 0.000 0.502 199 K N 2.352 122.829 120.400 0.128 0.000 2.535 199 K HA 0.171 4.491 4.320 -0.000 0.000 0.242 199 K C -0.514 176.078 176.600 -0.013 0.000 1.210 199 K CA -0.731 55.563 56.287 0.012 0.000 1.178 199 K CB -0.239 32.245 32.500 -0.027 0.000 1.778 199 K HN 0.308 nan 8.250 nan 0.000 0.372 200 Y N -0.050 120.266 120.300 0.026 0.000 2.379 200 Y HA 0.271 4.821 4.550 -0.000 0.000 0.337 200 Y C 0.212 176.135 175.900 0.038 0.000 1.238 200 Y CA -1.539 56.581 58.100 0.034 0.000 1.405 200 Y CB 0.628 39.104 38.460 0.027 0.000 1.310 200 Y HN 0.280 nan 8.280 nan 0.000 0.569 201 K N 0.765 121.171 120.400 0.011 0.000 4.868 201 K HA -0.083 4.236 4.320 -0.000 0.000 0.324 201 K C -2.121 174.396 176.600 -0.138 0.000 0.971 201 K CA 0.794 57.052 56.287 -0.048 0.000 1.034 201 K CB -1.531 30.937 32.500 -0.053 0.000 1.672 201 K HN 0.872 nan 8.250 nan 0.000 0.426 202 V N 1.747 121.602 119.914 -0.099 0.000 3.258 202 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 202 V C -0.409 175.620 176.094 -0.109 0.000 1.376 202 V CA -0.275 61.961 62.300 -0.107 0.000 1.063 202 V CB 2.135 33.882 31.823 -0.127 0.000 1.103 202 V HN 0.845 nan 8.190 nan 0.000 0.451 203 S N 1.324 116.975 115.700 -0.082 0.000 2.579 203 S HA 0.138 4.608 4.470 -0.000 0.000 0.275 203 S C 0.824 175.354 174.600 -0.118 0.000 1.345 203 S CA 0.716 58.884 58.200 -0.054 0.000 1.031 203 S CB 0.395 63.585 63.200 -0.016 0.000 0.892 203 S HN 0.948 nan 8.310 nan 0.000 0.529 204 Y N 2.009 122.186 120.300 -0.205 0.000 2.114 204 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 204 Y C 1.838 177.636 175.900 -0.169 0.000 1.165 204 Y CA 2.592 60.544 58.100 -0.248 0.000 1.148 204 Y CB -0.477 37.907 38.460 -0.126 0.000 0.972 204 Y HN 0.779 nan 8.280 nan 0.000 0.504 205 D N -0.075 120.301 120.400 -0.040 0.000 2.084 205 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 205 D C 2.035 178.237 176.300 -0.165 0.000 0.985 205 D CA 1.672 55.611 54.000 -0.101 0.000 0.826 205 D CB -0.574 40.223 40.800 -0.005 0.000 0.978 205 D HN 0.599 nan 8.370 nan 0.000 0.456 206 E N 0.916 121.043 120.200 -0.122 0.000 2.118 206 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 206 E C 1.896 178.402 176.600 -0.158 0.000 0.992 206 E CA 1.190 57.520 56.400 -0.118 0.000 0.804 206 E CB 0.164 29.812 29.700 -0.087 0.000 0.741 206 E HN -0.076 nan 8.360 nan 0.000 0.458 207 K N 0.343 120.616 120.400 -0.212 0.000 1.965 207 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 207 K C 2.007 178.449 176.600 -0.264 0.000 1.046 207 K CA 1.844 57.993 56.287 -0.230 0.000 0.944 207 K CB -0.822 31.503 32.500 -0.293 0.000 0.726 207 K HN 0.055 nan 8.250 nan 0.000 0.441 208 V N 1.767 121.440 119.914 -0.401 0.000 2.363 208 V HA -0.351 3.769 4.120 -0.000 0.000 0.254 208 V C 2.507 178.425 176.094 -0.294 0.000 1.074 208 V CA 2.441 64.503 62.300 -0.396 0.000 1.069 208 V CB -0.626 30.877 31.823 -0.533 0.000 0.659 208 V HN 0.477 nan 8.190 nan 0.000 0.455 209 K N 0.106 120.362 120.400 -0.240 0.000 2.002 209 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 209 K C 2.354 178.851 176.600 -0.172 0.000 1.048 209 K CA 1.870 58.042 56.287 -0.191 0.000 0.930 209 K CB -0.243 32.173 32.500 -0.139 0.000 0.714 209 K HN 0.517 nan 8.250 nan 0.000 0.438 210 S N 1.320 116.932 115.700 -0.145 0.000 2.370 210 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 210 S C 1.948 176.479 174.600 -0.114 0.000 1.033 210 S CA 1.608 59.742 58.200 -0.110 0.000 1.011 210 S CB -0.393 62.756 63.200 -0.086 0.000 0.852 210 S HN 0.295 nan 8.310 nan 0.000 0.457 211 I N 1.453 121.940 120.570 -0.137 0.000 2.179 211 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 211 I C 2.459 178.477 176.117 -0.166 0.000 1.088 211 I CA 1.361 62.586 61.300 -0.125 0.000 1.357 211 I CB -0.358 37.559 38.000 -0.139 0.000 1.051 211 I HN 0.238 nan 8.210 nan 0.000 0.409 212 K N 0.545 120.781 120.400 -0.273 0.000 2.057 212 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 212 K C 1.791 178.291 176.600 -0.167 0.000 1.049 212 K CA 1.607 57.665 56.287 -0.381 0.000 0.931 212 K CB -0.205 31.915 32.500 -0.633 0.000 0.714 212 K HN 0.236 nan 8.250 nan 0.000 0.440 213 D N 0.177 120.495 120.400 -0.138 0.000 2.104 213 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 213 D C 1.880 178.129 176.300 -0.084 0.000 0.994 213 D CA 1.454 55.402 54.000 -0.087 0.000 0.830 213 D CB -0.422 40.331 40.800 -0.080 0.000 0.959 213 D HN 0.137 nan 8.370 nan 0.000 0.452 214 T N 0.495 114.995 114.554 -0.091 0.000 2.904 214 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 214 T C 1.932 176.544 174.700 -0.148 0.000 1.059 214 T CA 0.791 62.830 62.100 -0.102 0.000 1.137 214 T CB -0.131 68.694 68.868 -0.072 0.000 0.879 214 T HN 0.101 nan 8.240 nan 0.000 0.467 215 M N 1.037 120.579 119.600 -0.096 0.000 2.229 215 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 215 M C 1.493 177.754 176.300 -0.065 0.000 1.063 215 M CA 1.458 56.720 55.300 -0.064 0.000 1.114 215 M CB -0.039 32.585 32.600 0.040 0.000 1.387 215 M HN -0.046 nan 8.290 nan 0.000 0.420 216 D N 0.001 120.382 120.400 -0.031 0.000 2.149 216 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 216 D C 1.799 178.021 176.300 -0.131 0.000 0.972 216 D CA 1.266 55.247 54.000 -0.032 0.000 0.835 216 D CB -0.222 40.584 40.800 0.010 0.000 0.966 216 D HN 0.590 nan 8.370 nan 0.000 0.476 217 E N 0.132 120.222 120.200 -0.184 0.000 2.077 217 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 217 E C 1.925 178.247 176.600 -0.462 0.000 0.989 217 E CA 1.400 57.650 56.400 -0.251 0.000 0.800 217 E CB 0.066 29.639 29.700 -0.212 0.000 0.746 217 E HN 0.112 nan 8.360 nan 0.000 0.452 218 T N 0.489 114.634 114.554 -0.683 0.000 2.777 218 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 218 T C 2.056 176.505 174.700 -0.418 0.000 1.040 218 T CA 1.903 63.444 62.100 -0.933 0.000 1.141 218 T CB -0.307 67.963 68.868 -0.996 0.000 0.868 218 T HN 0.370 nan 8.240 nan 0.000 0.444 219 M N -0.055 119.391 119.600 -0.256 0.000 2.549 219 M HA 0.118 4.597 4.480 -0.000 0.000 0.260 219 M C 1.512 177.736 176.300 -0.127 0.000 1.076 219 M CA 1.301 56.511 55.300 -0.151 0.000 1.090 219 M CB -0.335 32.197 32.600 -0.113 0.000 1.418 219 M HN 0.062 nan 8.290 nan 0.000 0.486 220 N N 0.968 119.578 118.700 -0.149 0.000 2.402 220 N HA -0.011 4.729 4.740 -0.000 0.000 0.174 220 N C 0.370 175.822 175.510 -0.096 0.000 1.027 220 N CA 0.688 53.674 53.050 -0.107 0.000 0.891 220 N CB -0.104 38.324 38.487 -0.099 0.000 1.016 220 N HN 0.382 nan 8.380 nan 0.000 0.439 221 N N 0.698 119.317 118.700 -0.136 0.000 2.671 221 N HA 0.074 4.814 4.740 -0.000 0.000 0.303 221 N C 0.740 176.228 175.510 -0.037 0.000 1.351 221 N CA -0.163 52.842 53.050 -0.075 0.000 0.991 221 N CB -0.024 38.424 38.487 -0.064 0.000 1.307 221 N HN 0.026 nan 8.380 nan 0.000 0.512 222 S N -0.814 114.859 115.700 -0.044 0.000 2.399 222 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 222 S C 1.263 175.879 174.600 0.027 0.000 1.022 222 S CA 0.797 58.990 58.200 -0.012 0.000 0.983 222 S CB -0.018 63.170 63.200 -0.021 0.000 0.803 222 S HN 0.215 nan 8.310 nan 0.000 0.480 223 E N 1.355 121.569 120.200 0.023 0.000 2.489 223 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 223 E C -0.431 176.197 176.600 0.047 0.000 1.057 223 E CA 0.100 56.521 56.400 0.035 0.000 0.866 223 E CB -0.197 29.517 29.700 0.024 0.000 0.916 223 E HN 0.507 nan 8.360 nan 0.000 0.500 224 D N 0.673 121.108 120.400 0.059 0.000 2.365 224 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 224 D C 1.095 177.446 176.300 0.085 0.000 1.190 224 D CA -0.066 53.978 54.000 0.073 0.000 0.867 224 D CB 0.547 41.397 40.800 0.084 0.000 1.050 224 D HN -0.005 nan 8.370 nan 0.000 0.491 225 L N 2.841 124.105 121.223 0.068 0.000 2.209 225 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 225 L C 1.032 177.930 176.870 0.047 0.000 1.094 225 L CA 0.504 55.385 54.840 0.068 0.000 0.790 225 L CB -0.280 41.819 42.059 0.068 0.000 0.932 225 L HN 0.242 nan 8.230 nan 0.000 0.447 226 N N -0.624 118.096 118.700 0.033 0.000 2.623 226 N HA 0.054 4.794 4.740 -0.000 0.000 0.263 226 N C -0.550 174.915 175.510 -0.075 0.000 1.218 226 N CA 0.027 53.071 53.050 -0.010 0.000 0.949 226 N CB -0.093 38.390 38.487 -0.008 0.000 1.270 226 N HN 0.275 nan 8.380 nan 0.000 0.507 227 H N -0.241 118.712 119.070 -0.195 0.000 3.096 227 H HA 0.304 4.860 4.556 -0.000 0.000 0.335 227 H C -1.193 173.801 175.328 -0.557 0.000 0.990 227 H CA -0.652 55.158 56.048 -0.395 0.000 1.393 227 H CB 0.831 30.345 29.762 -0.413 0.000 1.742 227 H HN -0.005 nan 8.280 nan 0.000 0.501 228 L N 5.314 126.184 121.223 -0.588 0.000 2.276 228 L HA 0.269 4.609 4.340 -0.000 0.000 0.286 228 L C -0.909 175.553 176.870 -0.680 0.000 1.061 228 L CA -0.511 53.896 54.840 -0.722 0.000 0.807 228 L CB 0.574 42.142 42.059 -0.820 0.000 1.177 228 L HN 0.643 nan 8.230 nan 0.000 0.429 229 Y N 4.228 124.259 120.300 -0.450 0.000 2.376 229 Y HA 0.473 5.023 4.550 -0.000 0.000 0.326 229 Y C 0.003 175.735 175.900 -0.280 0.000 0.970 229 Y CA -0.427 57.502 58.100 -0.285 0.000 1.248 229 Y CB 1.252 39.593 38.460 -0.199 0.000 1.117 229 Y HN 0.372 nan 8.280 nan 0.000 0.476 230 I N 3.856 124.370 120.570 -0.094 0.000 2.354 230 I HA 0.294 4.463 4.170 -0.000 0.000 0.292 230 I C -0.388 175.710 176.117 -0.031 0.000 0.989 230 I CA -0.586 60.699 61.300 -0.026 0.000 1.188 230 I CB 1.200 39.209 38.000 0.015 0.000 1.342 230 I HN 0.550 nan 8.210 nan 0.000 0.457 231 N N 6.926 125.603 118.700 -0.039 0.000 2.573 231 N HA 0.325 5.065 4.740 -0.000 0.000 0.262 231 N C -1.326 174.170 175.510 -0.023 0.000 1.029 231 N CA -0.423 52.625 53.050 -0.003 0.000 0.882 231 N CB 0.995 39.484 38.487 0.004 0.000 1.204 231 N HN 0.278 nan 8.380 nan 0.000 0.519 232 F N 1.170 121.173 119.950 0.089 0.000 2.444 232 F HA 0.112 4.639 4.527 -0.000 0.000 0.360 232 F C 2.148 177.998 175.800 0.083 0.000 1.106 232 F CA -0.167 57.906 58.000 0.121 0.000 1.170 232 F CB 1.195 40.300 39.000 0.175 0.000 1.113 232 F HN 0.366 nan 8.300 nan 0.000 0.521 233 T N -1.559 113.127 114.554 0.220 0.000 3.129 233 T HA 0.033 4.383 4.350 -0.000 0.000 0.251 233 T C 0.610 175.414 174.700 0.173 0.000 1.117 233 T CA -0.016 62.169 62.100 0.140 0.000 1.034 233 T CB -0.489 68.438 68.868 0.097 0.000 0.968 233 T HN 0.414 nan 8.240 nan 0.000 0.526 234 S N 1.375 117.235 115.700 0.266 0.000 2.548 234 S HA 0.531 5.000 4.470 -0.000 0.000 0.277 234 S C -0.367 174.367 174.600 0.223 0.000 1.315 234 S CA -0.911 57.449 58.200 0.267 0.000 1.050 234 S CB 0.894 64.284 63.200 0.316 0.000 0.918 234 S HN 0.423 nan 8.310 nan 0.000 0.497 235 L N 3.472 124.831 121.223 0.227 0.000 2.401 235 L HA 0.334 4.674 4.340 -0.000 0.000 0.263 235 L C 0.128 177.190 176.870 0.321 0.000 1.004 235 L CA -0.413 54.529 54.840 0.170 0.000 0.881 235 L CB 1.331 43.330 42.059 -0.100 0.000 1.219 235 L HN 1.016 nan 8.230 nan 0.000 0.441 236 S N 1.939 117.830 115.700 0.319 0.000 2.565 236 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 236 S C -0.080 174.713 174.600 0.322 0.000 1.309 236 S CA -0.424 57.982 58.200 0.343 0.000 1.043 236 S CB 1.954 65.373 63.200 0.366 0.000 0.939 236 S HN 0.511 nan 8.310 nan 0.000 0.504 237 S N 0.137 116.006 115.700 0.282 0.000 2.615 237 S HA 0.576 5.046 4.470 -0.000 0.000 0.268 237 S C -0.065 174.556 174.600 0.035 0.000 1.146 237 S CA -0.516 57.812 58.200 0.214 0.000 0.818 237 S CB 1.074 64.457 63.200 0.305 0.000 1.111 237 S HN 1.182 nan 8.310 nan 0.000 0.465 238 G N 1.300 110.081 108.800 -0.032 0.000 2.852 238 G HA2 0.432 4.392 3.960 -0.000 0.000 0.280 238 G HA3 0.432 4.392 3.960 -0.000 0.000 0.280 238 G C 0.874 175.419 174.900 -0.592 0.000 0.731 238 G CA 0.185 45.027 45.100 -0.430 0.000 2.037 238 G HN 0.813 nan 8.290 nan 0.000 0.560 239 G N 1.844 110.223 108.800 -0.702 0.000 2.345 239 G HA2 0.101 4.061 3.960 -0.000 0.000 0.161 239 G HA3 0.101 4.061 3.960 -0.000 0.000 0.161 239 G C 1.386 175.983 174.900 -0.505 0.000 1.656 239 G CA 2.105 46.906 45.100 -0.499 0.000 0.940 239 G HN 0.956 nan 8.290 nan 0.000 0.374 240 T N -0.324 113.927 114.554 -0.504 0.000 13.302 240 T HA -0.336 4.014 4.350 -0.000 0.000 0.419 240 T C 1.468 175.985 174.700 -0.304 0.000 1.442 240 T CA 2.625 64.515 62.100 -0.350 0.000 2.360 240 T CB -1.673 67.054 68.868 -0.235 0.000 2.805 240 T HN 1.758 nan 8.240 nan 0.000 0.605 241 A N 0.977 123.658 122.820 -0.232 0.000 3.077 241 A HA 0.471 4.791 4.320 -0.000 0.000 0.255 241 A C 0.425 177.923 177.584 -0.143 0.000 1.728 241 A CA 0.358 52.287 52.037 -0.180 0.000 1.383 241 A CB -1.781 17.153 19.000 -0.110 0.000 1.097 241 A HN 0.752 nan 8.150 nan 0.000 0.634 242 W N -0.348 120.749 121.300 -0.340 0.000 6.170 242 W HA -0.279 4.381 4.660 -0.000 0.000 0.394 242 W C 1.022 177.152 176.519 -0.648 0.000 1.480 242 W CA 0.622 57.637 57.345 -0.550 0.000 1.027 242 W CB -0.649 28.328 29.460 -0.805 0.000 2.638 242 W HN 0.791 nan 8.180 nan 0.000 1.547 243 N N 0.346 118.938 118.700 -0.180 0.000 2.159 243 N HA 0.010 4.750 4.740 -0.000 0.000 0.217 243 N C 0.748 176.087 175.510 -0.284 0.000 1.223 243 N CA 0.701 53.569 53.050 -0.304 0.000 0.896 243 N CB 0.083 38.479 38.487 -0.152 0.000 1.064 243 N HN 0.035 nan 8.380 nan 0.000 0.518 244 S N 0.071 115.702 115.700 -0.114 0.000 2.569 244 S HA 0.169 4.638 4.470 -0.000 0.000 0.274 244 S C -1.626 173.057 174.600 0.139 0.000 1.353 244 S CA -0.664 57.535 58.200 -0.002 0.000 1.023 244 S CB 0.848 64.068 63.200 0.033 0.000 0.876 244 S HN 0.026 nan 8.310 nan 0.000 0.540 245 P HA -0.045 nan 4.420 nan 0.000 0.228 245 P C 0.743 178.281 177.300 0.398 0.000 1.151 245 P CA 0.773 64.120 63.100 0.412 0.000 0.770 245 P CB -0.111 31.862 31.700 0.456 0.000 0.786 246 Y N -1.665 118.709 120.300 0.122 0.000 2.286 246 Y HA -0.152 4.398 4.550 -0.000 0.000 0.293 246 Y C 2.304 178.209 175.900 0.009 0.000 1.124 246 Y CA 1.152 59.136 58.100 -0.193 0.000 1.178 246 Y CB -0.737 37.574 38.460 -0.248 0.000 1.010 246 Y HN -0.121 nan 8.280 nan 0.000 0.536 247 Y N -0.547 119.799 120.300 0.076 0.000 2.133 247 Y HA -0.296 4.254 4.550 -0.000 0.000 0.287 247 Y C 2.079 177.896 175.900 -0.139 0.000 1.134 247 Y CA 2.006 60.014 58.100 -0.154 0.000 1.133 247 Y CB -1.054 37.374 38.460 -0.053 0.000 0.987 247 Y HN 0.128 nan 8.280 nan 0.000 0.502 248 Y N -0.246 120.112 120.300 0.096 0.000 2.128 248 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 248 Y C 2.736 178.610 175.900 -0.043 0.000 1.154 248 Y CA 1.109 59.265 58.100 0.094 0.000 1.149 248 Y CB -1.487 37.096 38.460 0.206 0.000 0.976 248 Y HN 0.216 nan 8.280 nan 0.000 0.505 249 A N -1.118 121.743 122.820 0.068 0.000 1.978 249 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 249 A C 2.542 179.753 177.584 -0.623 0.000 1.170 249 A CA 1.835 53.821 52.037 -0.085 0.000 0.636 249 A CB -1.136 17.953 19.000 0.148 0.000 0.810 249 A HN 0.392 nan 8.150 nan 0.000 0.448 250 S N -2.174 112.907 115.700 -1.033 0.000 2.419 250 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 250 S C 1.632 175.369 174.600 -1.438 0.000 1.019 250 S CA 1.818 58.892 58.200 -1.876 0.000 0.982 250 S CB -0.380 61.826 63.200 -1.658 0.000 0.789 250 S HN 0.670 nan 8.310 nan 0.000 0.490 251 Y N 0.062 119.972 120.300 -0.650 0.000 2.506 251 Y HA 0.405 4.955 4.550 -0.000 0.000 0.287 251 Y C 2.051 177.844 175.900 -0.180 0.000 1.147 251 Y CA -0.039 57.844 58.100 -0.361 0.000 1.241 251 Y CB -0.312 38.000 38.460 -0.247 0.000 1.279 251 Y HN 0.132 nan 8.280 nan 0.000 0.527 252 I N 0.474 121.080 120.570 0.060 0.000 2.208 252 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 252 I C 1.677 177.770 176.117 -0.040 0.000 1.097 252 I CA 1.333 62.631 61.300 -0.003 0.000 1.363 252 I CB -0.362 37.631 38.000 -0.011 0.000 1.051 252 I HN 0.311 nan 8.210 nan 0.000 0.413 253 N N 0.857 119.504 118.700 -0.087 0.000 2.039 253 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 253 N C -0.626 174.887 175.510 0.005 0.000 1.044 253 N CA 1.618 54.665 53.050 -0.004 0.000 0.847 253 N CB -1.835 36.703 38.487 0.085 0.000 1.030 253 N HN 0.235 nan 8.380 nan 0.000 0.422 254 P HA -0.086 nan 4.420 nan 0.000 0.215 254 P C 1.472 178.778 177.300 0.009 0.000 1.157 254 P CA 1.085 64.186 63.100 0.002 0.000 0.863 254 P CB 0.071 31.748 31.700 -0.038 0.000 0.787 255 E N -0.238 119.963 120.200 0.002 0.000 2.033 255 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 255 E C 1.898 178.518 176.600 0.034 0.000 1.011 255 E CA 1.410 57.824 56.400 0.022 0.000 0.815 255 E CB -0.571 29.141 29.700 0.019 0.000 0.755 255 E HN 0.090 nan 8.360 nan 0.000 0.451 256 I N 0.673 121.249 120.570 0.011 0.000 2.493 256 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 256 I C 2.467 178.630 176.117 0.076 0.000 1.160 256 I CA 0.951 62.271 61.300 0.034 0.000 1.445 256 I CB -1.629 36.369 38.000 -0.003 0.000 1.086 256 I HN -0.006 nan 8.210 nan 0.000 0.433 257 A N 0.909 123.755 122.820 0.043 0.000 1.898 257 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 257 A C 2.251 179.852 177.584 0.027 0.000 1.181 257 A CA 1.690 53.739 52.037 0.020 0.000 0.620 257 A CB -0.812 18.189 19.000 0.001 0.000 0.819 257 A HN 0.452 nan 8.150 nan 0.000 0.442 258 N N -1.876 116.851 118.700 0.045 0.000 2.188 258 N HA -0.171 4.568 4.740 -0.000 0.000 0.184 258 N C 1.687 177.234 175.510 0.062 0.000 1.018 258 N CA 1.374 54.449 53.050 0.041 0.000 0.858 258 N CB -0.217 38.297 38.487 0.044 0.000 0.989 258 N HN 0.551 nan 8.380 nan 0.000 0.426 259 Y N 1.881 122.162 120.300 -0.032 0.000 2.207 259 Y HA -0.129 4.420 4.550 -0.000 0.000 0.287 259 Y C 2.052 177.928 175.900 -0.040 0.000 1.156 259 Y CA 1.431 59.509 58.100 -0.037 0.000 1.182 259 Y CB -0.172 38.262 38.460 -0.043 0.000 0.979 259 Y HN 0.067 nan 8.280 nan 0.000 0.521 260 I N -0.677 119.895 120.570 0.003 0.000 2.400 260 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 260 I C 2.419 178.482 176.117 -0.090 0.000 1.109 260 I CA 0.942 62.199 61.300 -0.072 0.000 1.425 260 I CB -0.387 37.607 38.000 -0.010 0.000 1.094 260 I HN 0.004 nan 8.210 nan 0.000 0.425 261 K N 0.726 121.093 120.400 -0.055 0.000 2.063 261 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 261 K C 2.211 178.771 176.600 -0.067 0.000 1.048 261 K CA 1.745 58.001 56.287 -0.051 0.000 0.928 261 K CB 0.052 32.534 32.500 -0.030 0.000 0.713 261 K HN 0.073 nan 8.250 nan 0.000 0.442 262 Q N 0.352 120.099 119.800 -0.089 0.000 2.302 262 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 262 Q C 1.255 177.171 176.000 -0.139 0.000 0.936 262 Q CA 1.172 56.916 55.803 -0.098 0.000 0.886 262 Q CB 0.411 29.100 28.738 -0.082 0.000 0.986 262 Q HN 0.082 nan 8.270 nan 0.000 0.487 263 K N 0.208 120.482 120.400 -0.211 0.000 2.366 263 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 263 K C 0.227 176.737 176.600 -0.150 0.000 1.044 263 K CA 0.490 56.638 56.287 -0.232 0.000 0.973 263 K CB -0.035 32.233 32.500 -0.386 0.000 0.767 263 K HN 0.219 nan 8.250 nan 0.000 0.475 264 N N 1.382 120.012 118.700 -0.117 0.000 2.699 264 N HA -0.115 4.625 4.740 -0.000 0.000 0.256 264 N C -2.545 172.920 175.510 -0.074 0.000 0.993 264 N CA 0.189 53.191 53.050 -0.079 0.000 0.759 264 N CB -0.421 38.029 38.487 -0.061 0.000 0.906 264 N HN 0.232 nan 8.380 nan 0.000 0.541 265 P HA 0.226 nan 4.420 nan 0.000 0.274 265 P C 0.285 177.559 177.300 -0.043 0.000 1.237 265 P CA -0.087 62.970 63.100 -0.073 0.000 0.793 265 P CB 1.122 32.769 31.700 -0.088 0.000 0.977 266 A N 2.050 124.849 122.820 -0.034 0.000 2.021 266 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 266 A C 1.239 178.826 177.584 0.005 0.000 1.163 266 A CA 0.814 52.846 52.037 -0.010 0.000 0.676 266 A CB -0.259 18.737 19.000 -0.006 0.000 0.818 266 A HN 0.640 nan 8.150 nan 0.000 0.453 267 R N -1.627 118.866 120.500 -0.012 0.000 2.584 267 R HA 0.512 4.852 4.340 -0.000 0.000 0.276 267 R C -0.871 175.411 176.300 -0.029 0.000 1.046 267 R CA -0.372 55.730 56.100 0.004 0.000 0.906 267 R CB 1.775 32.081 30.300 0.010 0.000 1.215 267 R HN -0.104 nan 8.270 nan 0.000 0.449 268 V N 2.321 122.238 119.914 0.005 0.000 3.562 268 V HA 0.430 4.550 4.120 -0.000 0.000 0.270 268 V C 0.976 177.080 176.094 0.017 0.000 1.418 268 V CA 0.581 62.877 62.300 -0.007 0.000 1.033 268 V CB 0.279 32.110 31.823 0.014 0.000 0.820 268 V HN 1.135 nan 8.190 nan 0.000 0.441 269 G N 0.150 109.006 108.800 0.094 0.000 2.545 269 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 269 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 269 G C -1.212 173.913 174.900 0.374 0.000 1.314 269 G CA -0.273 44.925 45.100 0.163 0.000 0.906 269 G HN 0.170 nan 8.290 nan 0.000 0.563 270 W N 0.729 122.050 121.300 0.034 0.000 2.283 270 W HA 0.581 5.241 4.660 -0.000 0.000 0.317 270 W C 0.141 176.612 176.519 -0.079 0.000 1.042 270 W CA -1.204 56.137 57.345 -0.008 0.000 1.348 270 W CB 0.944 30.398 29.460 -0.011 0.000 1.216 270 W HN 0.430 nan 8.180 nan 0.000 0.404 271 V N 6.629 126.613 119.914 0.118 0.000 2.304 271 V HA 0.147 4.267 4.120 -0.000 0.000 0.262 271 V C 0.111 176.178 176.094 -0.046 0.000 1.061 271 V CA -0.698 61.612 62.300 0.017 0.000 0.872 271 V CB -0.059 31.783 31.823 0.032 0.000 1.077 271 V HN 0.113 nan 8.190 nan 0.000 0.480 272 I N 6.002 126.474 120.570 -0.164 0.000 2.337 272 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 272 I C 0.503 176.629 176.117 0.015 0.000 1.046 272 I CA 0.389 61.583 61.300 -0.176 0.000 1.324 272 I CB 1.016 38.694 38.000 -0.537 0.000 1.409 272 I HN 0.772 nan 8.210 nan 0.000 0.494 273 Q N 4.240 124.085 119.800 0.075 0.000 2.495 273 Q HA 0.639 4.979 4.340 -0.000 0.000 0.283 273 Q C -1.371 174.739 176.000 0.184 0.000 1.097 273 Q CA -1.046 54.849 55.803 0.153 0.000 0.836 273 Q CB 1.978 30.809 28.738 0.155 0.000 1.426 273 Q HN 0.343 nan 8.270 nan 0.000 0.459 274 D N -0.600 119.944 120.400 0.240 0.000 2.437 274 D HA 0.248 4.888 4.640 -0.000 0.000 0.259 274 D C -0.865 175.641 176.300 0.343 0.000 1.118 274 D CA -0.333 53.819 54.000 0.253 0.000 1.017 274 D CB 0.237 41.265 40.800 0.379 0.000 1.120 274 D HN 0.546 nan 8.370 nan 0.000 0.541 275 Y N -0.136 120.324 120.300 0.268 0.000 2.987 275 Y HA -0.241 4.309 4.550 -0.000 0.000 0.218 275 Y C 0.814 176.887 175.900 0.289 0.000 1.099 275 Y CA 0.099 58.381 58.100 0.304 0.000 0.818 275 Y CB -1.223 37.522 38.460 0.475 0.000 1.114 275 Y HN 0.256 nan 8.280 nan 0.000 0.451 276 I N 2.884 123.610 120.570 0.259 0.000 2.505 276 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 276 I C 0.301 176.565 176.117 0.246 0.000 1.104 276 I CA 0.131 61.554 61.300 0.205 0.000 1.387 276 I CB 0.044 38.051 38.000 0.012 0.000 1.404 276 I HN 0.680 nan 8.210 nan 0.000 0.528 277 N N 4.657 123.538 118.700 0.303 0.000 3.526 277 N HA 0.256 4.996 4.740 -0.000 0.000 0.328 277 N C -0.991 174.743 175.510 0.374 0.000 1.601 277 N CA -0.691 52.559 53.050 0.333 0.000 0.834 277 N CB 0.594 39.173 38.487 0.153 0.000 1.983 277 N HN 0.440 nan 8.380 nan 0.000 0.579 278 E N -1.129 119.222 120.200 0.253 0.000 2.693 278 E HA 0.260 4.610 4.350 -0.000 0.000 0.214 278 E C 0.172 176.789 176.600 0.028 0.000 0.990 278 E CA -0.130 56.403 56.400 0.222 0.000 1.047 278 E CB 0.543 30.419 29.700 0.293 0.000 1.039 278 E HN 0.400 nan 8.360 nan 0.000 0.475 279 K N 0.402 120.671 120.400 -0.218 0.000 1.995 279 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 279 K C 0.351 176.822 176.600 -0.215 0.000 1.041 279 K CA 0.711 56.747 56.287 -0.419 0.000 0.942 279 K CB 0.018 31.895 32.500 -1.039 0.000 0.731 279 K HN 0.070 nan 8.250 nan 0.000 0.439 280 W N 2.760 124.096 121.300 0.060 0.000 2.264 280 W HA -0.076 4.584 4.660 -0.000 0.000 0.331 280 W C 1.701 178.220 176.519 -0.000 0.000 1.364 280 W CA -0.723 56.618 57.345 -0.007 0.000 1.253 280 W CB 0.144 29.589 29.460 -0.025 0.000 1.215 280 W HN 0.246 nan 8.180 nan 0.000 0.561 281 S N 2.773 118.611 115.700 0.230 0.000 2.401 281 S HA -0.280 4.190 4.470 -0.000 0.000 0.236 281 S C -0.415 174.228 174.600 0.073 0.000 1.058 281 S CA 1.712 59.982 58.200 0.116 0.000 1.151 281 S CB -1.979 61.269 63.200 0.080 0.000 1.049 281 S HN 0.478 nan 8.310 nan 0.000 0.432 282 P HA 0.376 nan 4.420 nan 0.000 0.235 282 P C -0.271 177.001 177.300 -0.047 0.000 1.177 282 P CA 0.022 63.129 63.100 0.010 0.000 0.785 282 P CB -0.118 31.588 31.700 0.009 0.000 0.885 283 L N -0.818 120.373 121.223 -0.054 0.000 2.706 283 L HA -0.155 4.185 4.340 -0.000 0.000 0.666 283 L C 1.189 177.867 176.870 -0.320 0.000 1.021 283 L CA -0.337 54.342 54.840 -0.268 0.000 1.360 283 L CB -1.310 40.459 42.059 -0.482 0.000 1.957 283 L HN 0.061 nan 8.230 nan 0.000 0.920 284 L N 3.278 124.413 121.223 -0.146 0.000 1.989 284 L HA -0.249 4.090 4.340 -0.000 0.000 0.211 284 L C 2.448 179.243 176.870 -0.126 0.000 1.071 284 L CA 2.991 57.792 54.840 -0.064 0.000 0.749 284 L CB -0.226 41.876 42.059 0.072 0.000 0.890 284 L HN 0.859 nan 8.230 nan 0.000 0.431 285 Y N -0.760 119.476 120.300 -0.105 0.000 2.224 285 Y HA -0.288 4.262 4.550 -0.000 0.000 0.289 285 Y C 2.574 178.287 175.900 -0.312 0.000 1.146 285 Y CA 1.461 59.431 58.100 -0.216 0.000 1.182 285 Y CB -1.128 37.176 38.460 -0.260 0.000 0.983 285 Y HN 0.263 nan 8.280 nan 0.000 0.524 286 Q N 0.314 119.700 119.800 -0.689 0.000 2.167 286 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 286 Q C 1.729 177.606 176.000 -0.205 0.000 0.970 286 Q CA 1.457 57.028 55.803 -0.387 0.000 0.855 286 Q CB 0.070 28.625 28.738 -0.304 0.000 0.911 286 Q HN 0.533 nan 8.270 nan 0.000 0.438 287 E N -0.136 119.943 120.200 -0.201 0.000 2.072 287 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 287 E C 2.168 178.698 176.600 -0.116 0.000 0.982 287 E CA 0.885 57.213 56.400 -0.120 0.000 0.803 287 E CB -0.238 29.409 29.700 -0.089 0.000 0.755 287 E HN 0.201 nan 8.360 nan 0.000 0.453 288 V N 1.816 121.654 119.914 -0.127 0.000 2.392 288 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 288 V C 2.396 178.373 176.094 -0.196 0.000 1.059 288 V CA 1.489 63.721 62.300 -0.114 0.000 1.051 288 V CB -0.495 31.277 31.823 -0.086 0.000 0.658 288 V HN 0.200 nan 8.190 nan 0.000 0.455 289 I N -0.568 119.801 120.570 -0.336 0.000 2.252 289 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 289 I C 2.703 178.667 176.117 -0.256 0.000 1.102 289 I CA 1.488 62.456 61.300 -0.554 0.000 1.385 289 I CB -0.433 37.089 38.000 -0.796 0.000 1.064 289 I HN 0.172 nan 8.210 nan 0.000 0.414 290 R N 0.896 121.310 120.500 -0.144 0.000 2.152 290 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 290 R C 2.071 178.352 176.300 -0.032 0.000 1.117 290 R CA 1.193 57.260 56.100 -0.056 0.000 0.981 290 R CB -0.375 29.903 30.300 -0.038 0.000 0.870 290 R HN 0.333 nan 8.270 nan 0.000 0.451 291 A N 0.872 123.665 122.820 -0.045 0.000 2.263 291 A HA -0.039 4.280 4.320 -0.000 0.000 0.205 291 A C 0.870 178.464 177.584 0.017 0.000 1.226 291 A CA 0.704 52.730 52.037 -0.017 0.000 0.810 291 A CB -0.209 18.778 19.000 -0.022 0.000 0.784 291 A HN 0.260 nan 8.150 nan 0.000 0.486 292 N N 0.040 118.760 118.700 0.032 0.000 2.205 292 N HA -0.022 4.718 4.740 -0.000 0.000 0.201 292 N C 1.189 176.753 175.510 0.090 0.000 1.128 292 N CA 0.578 53.682 53.050 0.091 0.000 0.867 292 N CB 0.205 38.787 38.487 0.158 0.000 0.996 292 N HN 0.781 nan 8.380 nan 0.000 0.503 293 K N 0.758 121.193 120.400 0.059 0.000 2.360 293 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 293 K C 1.521 178.152 176.600 0.052 0.000 1.046 293 K CA 1.317 57.638 56.287 0.056 0.000 0.940 293 K CB -0.242 32.279 32.500 0.035 0.000 0.748 293 K HN -0.007 nan 8.250 nan 0.000 0.465 294 S N 0.343 116.072 115.700 0.049 0.000 2.607 294 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 294 S C 1.450 176.085 174.600 0.057 0.000 0.969 294 S CA 0.113 58.340 58.200 0.044 0.000 0.927 294 S CB -0.012 63.209 63.200 0.035 0.000 0.772 294 S HN 0.190 nan 8.310 nan 0.000 0.533 295 L N 0.424 121.692 121.223 0.075 0.000 2.638 295 L HA 0.548 4.887 4.340 -0.000 0.000 0.232 295 L C 0.740 177.657 176.870 0.079 0.000 1.099 295 L CA 0.228 55.120 54.840 0.085 0.000 0.883 295 L CB -0.716 41.413 42.059 0.115 0.000 1.136 295 L HN 0.366 nan 8.230 nan 0.000 0.492 296 I N 0.000 120.614 120.570 0.074 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.340 61.300 0.066 0.000 1.566 296 I CB 0.000 38.043 38.000 0.072 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494