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 1zlu_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPXXXX XXXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNXXXLTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.623 176.600 0.038 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 2.598 122.528 119.914 0.027 0.000 3.032 2 V HA 0.058 4.184 4.120 0.009 0.000 0.307 2 V C 0.130 176.271 176.094 0.078 0.000 1.097 2 V CA 0.928 63.263 62.300 0.059 0.000 1.191 2 V CB 1.119 32.887 31.823 -0.093 0.000 0.964 2 V HN 0.621 nan 8.190 nan 0.000 0.494 3 Q N 2.144 122.042 119.800 0.164 0.000 2.391 3 Q HA 0.646 4.991 4.340 0.009 0.000 0.279 3 Q C -2.026 174.061 176.000 0.144 0.000 1.028 3 Q CA -0.773 55.103 55.803 0.122 0.000 0.836 3 Q CB 2.358 31.144 28.738 0.080 0.000 1.414 3 Q HN 0.510 nan 8.270 nan 0.000 0.397 4 L N 1.145 122.426 121.223 0.097 0.000 2.371 4 L HA 0.742 5.088 4.340 0.009 0.000 0.262 4 L C -1.249 175.650 176.870 0.047 0.000 1.006 4 L CA -0.763 54.111 54.840 0.057 0.000 0.818 4 L CB 2.432 44.508 42.059 0.028 0.000 1.354 4 L HN 0.368 nan 8.230 nan 0.000 0.415 5 V N 0.539 120.469 119.914 0.027 0.000 2.610 5 V HA 0.457 4.582 4.120 0.009 0.000 0.298 5 V C -0.629 175.484 176.094 0.032 0.000 1.067 5 V CA -0.823 61.500 62.300 0.039 0.000 0.894 5 V CB 1.578 33.426 31.823 0.043 0.000 1.015 5 V HN 0.678 nan 8.190 nan 0.000 0.432 6 E N 1.651 121.876 120.200 0.041 0.000 2.318 6 E HA 0.795 5.151 4.350 0.009 0.000 0.265 6 E C -0.256 176.384 176.600 0.066 0.000 1.069 6 E CA -0.138 56.303 56.400 0.069 0.000 0.893 6 E CB 1.390 31.159 29.700 0.115 0.000 1.076 6 E HN 0.683 nan 8.360 nan 0.000 0.414 7 S N -0.818 114.925 115.700 0.073 0.000 2.579 7 S HA 0.672 5.148 4.470 0.009 0.000 0.272 7 S C 0.272 174.883 174.600 0.018 0.000 1.141 7 S CA -0.205 58.013 58.200 0.030 0.000 0.843 7 S CB 1.810 65.009 63.200 -0.001 0.000 1.122 7 S HN 0.768 nan 8.310 nan 0.000 0.468 8 G N 0.496 109.289 108.800 -0.012 0.000 2.316 8 G HA2 -0.094 3.872 3.960 0.009 0.000 0.203 8 G HA3 -0.094 3.872 3.960 0.009 0.000 0.203 8 G C 0.553 175.413 174.900 -0.065 0.000 0.999 8 G CA 0.009 45.083 45.100 -0.044 0.000 0.649 8 G HN 1.214 nan 8.290 nan 0.000 0.489 9 G N 0.191 108.960 108.800 -0.053 0.000 2.771 9 G HA2 0.624 4.589 3.960 0.009 0.000 0.242 9 G HA3 0.624 4.589 3.960 0.009 0.000 0.242 9 G C 0.635 175.503 174.900 -0.053 0.000 1.233 9 G CA 1.233 46.294 45.100 -0.065 0.000 0.858 9 G HN 1.802 nan 8.290 nan 0.000 0.591 10 G N -1.341 107.427 108.800 -0.053 0.000 2.315 10 G HA2 0.461 4.427 3.960 0.009 0.000 0.294 10 G HA3 0.461 4.427 3.960 0.009 0.000 0.294 10 G C -1.750 173.121 174.900 -0.047 0.000 1.300 10 G CA -0.834 44.236 45.100 -0.049 0.000 0.843 10 G HN 0.840 nan 8.290 nan 0.000 0.527 11 L N -0.064 121.129 121.223 -0.051 0.000 2.334 11 L HA 0.814 5.160 4.340 0.009 0.000 0.277 11 L C -0.178 176.654 176.870 -0.063 0.000 1.075 11 L CA -0.379 54.430 54.840 -0.053 0.000 0.804 11 L CB 1.731 43.753 42.059 -0.062 0.000 1.174 11 L HN 0.503 nan 8.230 nan 0.000 0.438 12 V N 3.612 123.494 119.914 -0.054 0.000 2.851 12 V HA 0.429 4.554 4.120 0.009 0.000 0.307 12 V C -0.857 175.214 176.094 -0.039 0.000 1.129 12 V CA -1.220 61.053 62.300 -0.046 0.000 0.932 12 V CB 2.047 33.849 31.823 -0.035 0.000 1.024 12 V HN 0.607 nan 8.190 nan 0.000 0.426 13 K N 2.638 123.015 120.400 -0.038 0.000 2.249 13 K HA 0.651 4.976 4.320 0.009 0.000 0.280 13 K C 0.310 176.942 176.600 0.053 0.000 1.033 13 K CA -0.148 56.136 56.287 -0.006 0.000 0.946 13 K CB 1.166 33.658 32.500 -0.014 0.000 1.005 13 K HN 0.881 nan 8.250 nan 0.000 0.469 14 A N 1.567 124.419 122.820 0.054 0.000 2.598 14 A HA 0.277 4.602 4.320 0.009 0.000 0.239 14 A C 1.358 178.992 177.584 0.083 0.000 1.032 14 A CA 1.259 53.333 52.037 0.063 0.000 0.760 14 A CB -0.870 18.164 19.000 0.056 0.000 0.946 14 A HN 1.037 nan 8.150 nan 0.000 0.512 15 G N 1.681 110.523 108.800 0.070 0.000 2.339 15 G HA2 0.042 4.007 3.960 0.009 0.000 0.209 15 G HA3 0.042 4.007 3.960 0.009 0.000 0.209 15 G C 1.039 175.976 174.900 0.062 0.000 1.015 15 G CA 0.309 45.450 45.100 0.069 0.000 0.635 15 G HN 2.038 nan 8.290 nan 0.000 0.499 16 G N 0.254 109.094 108.800 0.066 0.000 2.634 16 G HA2 0.532 4.497 3.960 0.009 0.000 0.255 16 G HA3 0.532 4.497 3.960 0.009 0.000 0.255 16 G C 0.078 174.980 174.900 0.004 0.000 1.205 16 G CA 0.981 46.112 45.100 0.051 0.000 0.884 16 G HN 1.060 nan 8.290 nan 0.000 0.549 17 S N -1.090 114.599 115.700 -0.019 0.000 2.568 17 S HA 0.686 5.161 4.470 0.009 0.000 0.302 17 S C -0.985 173.554 174.600 -0.103 0.000 1.082 17 S CA -0.475 57.681 58.200 -0.073 0.000 1.009 17 S CB 1.829 64.991 63.200 -0.063 0.000 1.069 17 S HN 0.604 nan 8.310 nan 0.000 0.500 18 L N 2.397 123.515 121.223 -0.174 0.000 2.614 18 L HA 0.551 4.897 4.340 0.009 0.000 0.264 18 L C -2.119 174.599 176.870 -0.253 0.000 0.940 18 L CA -0.273 54.455 54.840 -0.188 0.000 0.903 18 L CB 1.167 43.105 42.059 -0.203 0.000 1.306 18 L HN 0.614 nan 8.230 nan 0.000 0.410 19 I N 5.287 125.744 120.570 -0.188 0.000 2.331 19 I HA 0.416 4.592 4.170 0.009 0.000 0.292 19 I C -0.460 175.558 176.117 -0.164 0.000 0.998 19 I CA -0.206 60.984 61.300 -0.183 0.000 1.267 19 I CB 1.183 39.127 38.000 -0.093 0.000 1.386 19 I HN 0.351 nan 8.210 nan 0.000 0.476 20 L N 5.299 126.378 121.223 -0.241 0.000 2.272 20 L HA 0.468 4.814 4.340 0.009 0.000 0.289 20 L C 0.511 177.378 176.870 -0.005 0.000 1.032 20 L CA -0.380 54.360 54.840 -0.167 0.000 0.810 20 L CB 1.499 43.343 42.059 -0.359 0.000 1.205 20 L HN 0.736 nan 8.230 nan 0.000 0.422 21 S N 2.885 118.590 115.700 0.008 0.000 2.669 21 S HA 0.571 5.047 4.470 0.009 0.000 0.270 21 S C -0.470 174.168 174.600 0.063 0.000 1.225 21 S CA -0.507 57.603 58.200 -0.150 0.000 0.991 21 S CB 1.606 64.618 63.200 -0.314 0.000 0.987 21 S HN 0.841 nan 8.310 nan 0.000 0.552 22 c N 2.444 121.021 118.600 -0.039 0.000 2.947 22 c HA 0.789 5.364 4.570 0.009 0.000 0.401 22 c C 0.139 174.283 174.090 0.089 0.000 1.019 22 c CA 0.125 56.462 56.329 0.014 0.000 1.230 22 c CB 0.195 42.640 42.510 -0.109 0.000 1.644 22 c HN 1.129 nan 8.230 nan 0.000 0.523 23 G N 2.712 111.611 108.800 0.166 0.000 2.552 23 G HA2 0.875 4.841 3.960 0.009 0.000 0.324 23 G HA3 0.875 4.841 3.960 0.009 0.000 0.324 23 G C -0.316 174.540 174.900 -0.074 0.000 1.217 23 G CA -0.020 45.168 45.100 0.147 0.000 0.989 23 G HN 2.075 nan 8.290 nan 0.000 0.490 24 V N -3.338 116.436 119.914 -0.232 0.000 3.084 24 V HA 0.960 5.085 4.120 0.009 0.000 0.311 24 V C -0.372 175.591 176.094 -0.218 0.000 1.311 24 V CA -0.831 61.327 62.300 -0.238 0.000 1.062 24 V CB 1.488 33.006 31.823 -0.508 0.000 1.113 24 V HN 0.876 nan 8.190 nan 0.000 0.468 25 S N 1.065 116.682 115.700 -0.139 0.000 2.566 25 S HA 0.543 5.018 4.470 0.009 0.000 0.273 25 S C -0.393 174.246 174.600 0.064 0.000 1.157 25 S CA -0.252 57.917 58.200 -0.053 0.000 0.938 25 S CB 0.895 64.099 63.200 0.007 0.000 1.087 25 S HN 1.065 nan 8.310 nan 0.000 0.474 26 N N 1.655 120.370 118.700 0.025 0.000 2.740 26 N HA -0.190 4.555 4.740 0.009 0.000 0.248 26 N C -0.788 174.874 175.510 0.252 0.000 1.062 26 N CA 1.512 54.621 53.050 0.099 0.000 0.704 26 N CB -1.357 37.189 38.487 0.098 0.000 0.968 26 N HN 0.692 nan 8.380 nan 0.000 0.547 27 F N -2.865 117.058 119.950 -0.045 0.000 2.822 27 F HA 0.400 4.932 4.527 0.009 0.000 0.323 27 F C -1.648 174.131 175.800 -0.036 0.000 1.133 27 F CA -1.287 56.697 58.000 -0.026 0.000 0.941 27 F CB 0.649 39.629 39.000 -0.033 0.000 1.263 27 F HN -0.286 nan 8.300 nan 0.000 0.451 28 R N 3.982 124.459 120.500 -0.037 0.000 2.312 28 R HA 0.452 4.797 4.340 0.009 0.000 0.311 28 R C 1.092 177.394 176.300 0.002 0.000 1.004 28 R CA -0.269 55.733 56.100 -0.164 0.000 0.902 28 R CB 1.216 31.500 30.300 -0.026 0.000 1.073 28 R HN 1.010 nan 8.270 nan 0.000 0.457 29 I N -0.429 120.030 120.570 -0.186 0.000 2.850 29 I HA -0.229 3.946 4.170 0.009 0.000 0.266 29 I C 1.843 178.050 176.117 0.149 0.000 1.257 29 I CA 1.398 62.734 61.300 0.060 0.000 1.465 29 I CB -0.301 37.666 38.000 -0.054 0.000 1.091 29 I HN 0.503 nan 8.210 nan 0.000 0.467 30 S N 2.047 117.799 115.700 0.087 0.000 2.399 30 S HA -0.065 4.410 4.470 0.009 0.000 0.231 30 S C 2.109 176.750 174.600 0.067 0.000 1.022 30 S CA 0.839 59.079 58.200 0.065 0.000 0.983 30 S CB -0.582 62.638 63.200 0.033 0.000 0.803 30 S HN 0.591 nan 8.310 nan 0.000 0.480 31 A N 0.494 123.356 122.820 0.069 0.000 2.132 31 A HA 0.291 4.616 4.320 0.009 0.000 0.213 31 A C 0.608 178.126 177.584 -0.110 0.000 1.154 31 A CA 0.103 52.111 52.037 -0.050 0.000 0.753 31 A CB -0.435 18.483 19.000 -0.136 0.000 0.826 31 A HN 0.679 nan 8.150 nan 0.000 0.469 32 H N -0.896 118.217 119.070 0.070 0.000 2.472 32 H HA 0.409 4.970 4.556 0.009 0.000 0.335 32 H C -0.251 175.097 175.328 0.032 0.000 1.136 32 H CA 0.077 56.155 56.048 0.050 0.000 1.264 32 H CB 1.111 30.927 29.762 0.090 0.000 1.486 32 H HN 0.024 nan 8.280 nan 0.000 0.517 33 T N 4.958 119.590 114.554 0.129 0.000 2.737 33 T HA 0.139 4.494 4.350 0.009 0.000 0.296 33 T C 0.094 174.810 174.700 0.026 0.000 0.922 33 T CA -0.565 61.584 62.100 0.081 0.000 1.079 33 T CB -0.064 68.842 68.868 0.062 0.000 0.892 33 T HN 0.232 nan 8.240 nan 0.000 0.514 34 M N 3.992 123.605 119.600 0.021 0.000 2.314 34 M HA 0.415 4.900 4.480 0.009 0.000 0.342 34 M C 0.486 176.734 176.300 -0.086 0.000 1.171 34 M CA -0.525 54.727 55.300 -0.082 0.000 1.098 34 M CB 0.668 33.240 32.600 -0.045 0.000 1.559 34 M HN 0.474 nan 8.290 nan 0.000 0.459 35 N N 0.728 119.267 118.700 -0.268 0.000 2.321 35 N HA 0.503 5.249 4.740 0.009 0.000 0.290 35 N C -1.763 173.589 175.510 -0.262 0.000 1.212 35 N CA -0.423 52.535 53.050 -0.153 0.000 0.767 35 N CB 2.169 40.438 38.487 -0.363 0.000 1.494 35 N HN 0.507 nan 8.380 nan 0.000 0.479 36 W N 0.493 121.797 121.300 0.007 0.000 2.666 36 W HA 0.659 5.324 4.660 0.009 0.000 0.334 36 W C -0.306 176.277 176.519 0.107 0.000 1.051 36 W CA -0.521 56.862 57.345 0.063 0.000 1.224 36 W CB 1.240 30.780 29.460 0.135 0.000 1.405 36 W HN -0.016 nan 8.180 nan 0.000 0.513 37 V N 2.728 122.908 119.914 0.443 0.000 3.078 37 V HA 0.679 4.805 4.120 0.009 0.000 0.311 37 V C -0.444 175.898 176.094 0.414 0.000 1.138 37 V CA -1.479 61.084 62.300 0.439 0.000 1.007 37 V CB 2.330 34.487 31.823 0.556 0.000 1.045 37 V HN 0.591 nan 8.190 nan 0.000 0.432 38 R N 1.942 122.578 120.500 0.226 0.000 2.808 38 R HA 0.805 5.151 4.340 0.009 0.000 0.272 38 R C -1.022 175.365 176.300 0.146 0.000 0.995 38 R CA -1.028 55.073 56.100 0.002 0.000 0.917 38 R CB 2.522 32.440 30.300 -0.636 0.000 1.217 38 R HN 0.662 nan 8.270 nan 0.000 0.471 39 R N 1.905 122.509 120.500 0.172 0.000 2.437 39 R HA 0.440 4.786 4.340 0.009 0.000 0.310 39 R C -0.807 175.540 176.300 0.079 0.000 0.955 39 R CA -0.667 55.535 56.100 0.169 0.000 0.851 39 R CB 1.790 32.257 30.300 0.278 0.000 1.161 39 R HN 0.593 nan 8.270 nan 0.000 0.446 40 V N 3.191 123.142 119.914 0.063 0.000 2.834 40 V HA 0.449 4.575 4.120 0.009 0.000 0.313 40 V C -1.834 174.290 176.094 0.051 0.000 1.060 40 V CA -2.104 60.226 62.300 0.050 0.000 0.989 40 V CB 1.324 33.175 31.823 0.047 0.000 1.041 40 V HN 0.696 nan 8.190 nan 0.000 0.459 41 P HA -0.193 nan 4.420 nan 0.000 0.217 41 P C 1.751 179.072 177.300 0.036 0.000 1.158 41 P CA 2.310 65.434 63.100 0.041 0.000 0.887 41 P CB -0.179 31.544 31.700 0.038 0.000 0.792 42 G N -1.163 107.658 108.800 0.035 0.000 2.783 42 G HA2 -0.203 3.762 3.960 0.009 0.000 0.225 42 G HA3 -0.203 3.762 3.960 0.009 0.000 0.225 42 G C 1.335 176.252 174.900 0.028 0.000 1.191 42 G CA 2.209 47.328 45.100 0.030 0.000 0.774 42 G HN 0.575 nan 8.290 nan 0.000 0.632 43 G N -2.268 106.552 108.800 0.033 0.000 2.813 43 G HA2 0.256 4.222 3.960 0.009 0.000 0.194 43 G HA3 0.256 4.222 3.960 0.009 0.000 0.194 43 G C 0.712 175.628 174.900 0.027 0.000 1.010 43 G CA 0.482 45.600 45.100 0.029 0.000 0.771 43 G HN 1.296 nan 8.290 nan 0.000 0.485 44 G N -0.198 108.620 108.800 0.031 0.000 2.557 44 G HA2 0.635 4.600 3.960 0.009 0.000 0.292 44 G HA3 0.635 4.600 3.960 0.009 0.000 0.292 44 G C -0.187 174.745 174.900 0.053 0.000 1.237 44 G CA -0.676 44.442 45.100 0.030 0.000 0.978 44 G HN 0.584 nan 8.290 nan 0.000 0.498 45 L N -0.257 121.006 121.223 0.067 0.000 2.329 45 L HA 0.464 4.809 4.340 0.009 0.000 0.279 45 L C -0.270 176.694 176.870 0.156 0.000 1.014 45 L CA -0.554 54.358 54.840 0.121 0.000 0.814 45 L CB 2.045 44.185 42.059 0.134 0.000 1.257 45 L HN 0.483 nan 8.230 nan 0.000 0.424 46 E N 1.534 121.839 120.200 0.176 0.000 2.158 46 E HA 0.141 4.497 4.350 0.009 0.000 0.271 46 E C -1.202 175.578 176.600 0.300 0.000 0.911 46 E CA -0.741 55.782 56.400 0.206 0.000 0.767 46 E CB 1.800 31.582 29.700 0.137 0.000 1.120 46 E HN 0.390 nan 8.360 nan 0.000 0.405 47 W N 4.134 125.545 121.300 0.185 0.000 2.274 47 W HA 0.013 4.678 4.660 0.010 0.000 0.345 47 W C -0.215 176.437 176.519 0.222 0.000 1.265 47 W CA 0.397 57.879 57.345 0.229 0.000 1.293 47 W CB 0.472 30.053 29.460 0.200 0.000 1.175 47 W HN 0.346 nan 8.180 nan 0.000 0.577 48 V N 3.372 122.886 119.914 -0.667 0.000 3.278 48 V HA 0.484 4.609 4.120 0.009 0.000 0.215 48 V C 0.404 175.981 176.094 -0.862 0.000 1.287 48 V CA 0.619 62.591 62.300 -0.546 0.000 1.302 48 V CB -0.354 31.483 31.823 0.025 0.000 1.228 48 V HN 0.703 nan 8.190 nan 0.000 0.523 49 A N 0.201 122.690 122.820 -0.552 0.000 2.475 49 A HA 0.828 5.153 4.320 0.009 0.000 0.301 49 A C -0.592 177.062 177.584 0.117 0.000 1.059 49 A CA 0.141 52.003 52.037 -0.292 0.000 0.710 49 A CB 1.942 20.968 19.000 0.042 0.000 1.288 49 A HN 0.514 nan 8.150 nan 0.000 0.408 50 S N 1.886 117.763 115.700 0.294 0.000 2.538 50 S HA 0.774 5.250 4.470 0.009 0.000 0.288 50 S C -0.577 174.153 174.600 0.217 0.000 1.108 50 S CA -0.494 57.943 58.200 0.394 0.000 0.971 50 S CB 0.998 64.530 63.200 0.552 0.000 1.041 50 S HN 1.199 nan 8.310 nan 0.000 0.483 51 I N 2.264 122.945 120.570 0.186 0.000 3.522 51 I HA 0.657 4.833 4.170 0.009 0.000 0.292 51 I C -0.119 176.092 176.117 0.156 0.000 1.147 51 I CA -0.850 60.548 61.300 0.164 0.000 1.032 51 I CB 2.155 40.248 38.000 0.156 0.000 1.337 51 I HN 0.918 nan 8.210 nan 0.000 0.496 52 T N -0.409 114.194 114.554 0.083 0.000 2.922 52 T HA 0.331 4.687 4.350 0.009 0.000 0.285 52 T C 0.302 175.045 174.700 0.071 0.000 1.005 52 T CA 0.010 62.152 62.100 0.070 0.000 1.061 52 T CB 1.307 70.202 68.868 0.045 0.000 1.007 52 T HN 0.727 nan 8.240 nan 0.000 0.502 53 S N 0.678 116.417 115.700 0.065 0.000 3.473 53 S HA -0.234 4.242 4.470 0.009 0.000 0.339 53 S C 1.034 175.678 174.600 0.073 0.000 1.148 53 S CA 0.694 58.931 58.200 0.061 0.000 0.969 53 S CB -2.407 60.823 63.200 0.051 0.000 0.936 53 S HN 1.264 nan 8.310 nan 0.000 0.530 54 S N -0.940 114.813 115.700 0.088 0.000 3.295 54 S HA -0.311 4.164 4.470 0.009 0.000 0.353 54 S C 1.531 176.189 174.600 0.097 0.000 1.155 54 S CA 1.602 59.859 58.200 0.096 0.000 0.996 54 S CB -1.805 61.444 63.200 0.083 0.000 0.932 54 S HN 1.220 nan 8.310 nan 0.000 0.556 55 T N -2.845 111.775 114.554 0.111 0.000 3.051 55 T HA 0.074 4.430 4.350 0.009 0.000 0.269 55 T C 0.168 174.978 174.700 0.184 0.000 1.127 55 T CA 0.908 63.079 62.100 0.119 0.000 1.107 55 T CB -0.090 68.840 68.868 0.104 0.000 0.898 55 T HN 0.648 nan 8.240 nan 0.000 0.517 56 Y N 0.607 120.939 120.300 0.054 0.000 2.480 56 Y HA 0.520 5.075 4.550 0.009 0.000 0.329 56 Y C -1.197 174.735 175.900 0.055 0.000 1.127 56 Y CA -1.469 56.665 58.100 0.057 0.000 1.037 56 Y CB 1.358 39.849 38.460 0.051 0.000 1.320 56 Y HN -0.039 nan 8.280 nan 0.000 0.446 57 R N 3.771 124.161 120.500 -0.183 0.000 2.750 57 R HA 0.514 4.859 4.340 0.009 0.000 0.281 57 R C -1.930 174.273 176.300 -0.162 0.000 0.972 57 R CA -1.125 54.938 56.100 -0.062 0.000 0.912 57 R CB 2.186 32.448 30.300 -0.064 0.000 1.187 57 R HN 0.533 nan 8.270 nan 0.000 0.464 58 D N 0.916 121.210 120.400 -0.177 0.000 2.819 58 D HA 0.411 5.057 4.640 0.009 0.000 0.232 58 D C -1.410 174.666 176.300 -0.372 0.000 1.160 58 D CA -0.319 53.744 54.000 0.104 0.000 0.858 58 D CB 1.767 42.919 40.800 0.588 0.000 1.610 58 D HN 0.319 nan 8.370 nan 0.000 0.481 59 Y N -0.403 120.045 120.300 0.248 0.000 2.581 59 Y HA 0.618 5.174 4.550 0.009 0.000 0.345 59 Y C 0.175 176.040 175.900 -0.057 0.000 1.036 59 Y CA -1.329 56.724 58.100 -0.078 0.000 1.042 59 Y CB 1.672 40.100 38.460 -0.054 0.000 1.289 59 Y HN 0.330 nan 8.280 nan 0.000 0.471 60 A N 0.968 123.700 122.820 -0.146 0.000 2.302 60 A HA 0.305 4.630 4.320 0.009 0.000 0.295 60 A C 0.251 177.849 177.584 0.024 0.000 1.235 60 A CA -0.554 51.498 52.037 0.025 0.000 0.876 60 A CB -0.283 18.676 19.000 -0.070 0.000 1.133 60 A HN 0.920 nan 8.150 nan 0.000 0.533 61 D N 3.326 123.777 120.400 0.086 0.000 2.218 61 D HA -0.313 4.332 4.640 0.009 0.000 0.194 61 D C 1.880 178.152 176.300 -0.046 0.000 1.007 61 D CA 2.188 56.209 54.000 0.035 0.000 0.879 61 D CB -0.353 40.479 40.800 0.054 0.000 0.918 61 D HN 0.688 nan 8.370 nan 0.000 0.449 62 A N 0.158 122.943 122.820 -0.058 0.000 2.054 62 A HA -0.176 4.150 4.320 0.009 0.000 0.223 62 A C 2.333 179.770 177.584 -0.245 0.000 1.169 62 A CA 2.601 54.570 52.037 -0.113 0.000 0.655 62 A CB -0.676 18.270 19.000 -0.090 0.000 0.812 62 A HN 0.400 nan 8.150 nan 0.000 0.462 63 V N -3.997 115.714 119.914 -0.339 0.000 3.307 63 V HA 0.274 4.399 4.120 0.009 0.000 0.244 63 V C 0.864 176.686 176.094 -0.453 0.000 1.196 63 V CA 0.463 62.351 62.300 -0.687 0.000 1.132 63 V CB -0.834 30.352 31.823 -1.062 0.000 0.875 63 V HN 0.282 nan 8.190 nan 0.000 0.468 64 K N 1.310 121.556 120.400 -0.257 0.000 2.599 64 K HA 0.144 4.470 4.320 0.009 0.000 0.275 64 K C 1.363 177.836 176.600 -0.213 0.000 0.983 64 K CA 1.827 57.977 56.287 -0.227 0.000 1.076 64 K CB -0.252 32.212 32.500 -0.060 0.000 0.822 64 K HN 1.046 nan 8.250 nan 0.000 0.485 65 G N 2.704 111.365 108.800 -0.232 0.000 2.228 65 G HA2 -0.359 3.606 3.960 0.009 0.000 0.270 65 G HA3 -0.359 3.606 3.960 0.009 0.000 0.270 65 G C 0.822 175.658 174.900 -0.106 0.000 0.976 65 G CA 0.956 45.968 45.100 -0.145 0.000 0.636 65 G HN 0.718 nan 8.290 nan 0.000 0.542 66 R N -1.724 118.719 120.500 -0.097 0.000 2.369 66 R HA 0.363 4.709 4.340 0.009 0.000 0.210 66 R C -0.362 176.104 176.300 0.277 0.000 0.881 66 R CA 0.092 56.235 56.100 0.073 0.000 1.031 66 R CB 0.663 31.014 30.300 0.085 0.000 1.184 66 R HN 0.253 nan 8.270 nan 0.000 0.581 67 F N 0.795 120.578 119.950 -0.279 0.000 2.507 67 F HA 0.363 4.895 4.527 0.008 0.000 0.328 67 F C -0.074 175.541 175.800 -0.309 0.000 1.136 67 F CA -0.963 56.888 58.000 -0.248 0.000 0.930 67 F CB 2.064 40.954 39.000 -0.183 0.000 1.166 67 F HN -0.289 nan 8.300 nan 0.000 0.436 68 T N 3.058 117.595 114.554 -0.028 0.000 2.902 68 T HA 0.574 4.930 4.350 0.009 0.000 0.283 68 T C -0.908 173.884 174.700 0.152 0.000 1.009 68 T CA -0.645 61.502 62.100 0.079 0.000 1.051 68 T CB 2.202 71.080 68.868 0.017 0.000 0.999 68 T HN 0.373 nan 8.240 nan 0.000 0.474 69 V N 2.228 122.323 119.914 0.301 0.000 2.448 69 V HA 0.727 4.853 4.120 0.009 0.000 0.295 69 V C -0.629 175.591 176.094 0.210 0.000 1.025 69 V CA -0.134 62.305 62.300 0.232 0.000 0.859 69 V CB 1.687 33.653 31.823 0.238 0.000 0.988 69 V HN 0.949 nan 8.190 nan 0.000 0.431 70 S N 6.261 122.101 115.700 0.234 0.000 2.638 70 S HA 0.788 5.264 4.470 0.009 0.000 0.302 70 S C -0.792 173.986 174.600 0.297 0.000 1.096 70 S CA -0.868 57.466 58.200 0.223 0.000 0.953 70 S CB 1.836 65.130 63.200 0.156 0.000 1.107 70 S HN 1.004 nan 8.310 nan 0.000 0.503 71 R N 0.570 121.214 120.500 0.240 0.000 2.771 71 R HA 0.673 5.018 4.340 0.009 0.000 0.274 71 R C -2.209 174.225 176.300 0.223 0.000 0.987 71 R CA -0.717 55.527 56.100 0.239 0.000 0.908 71 R CB 1.512 31.913 30.300 0.168 0.000 1.213 71 R HN 0.507 nan 8.270 nan 0.000 0.468 72 D N 1.606 122.149 120.400 0.237 0.000 2.375 72 D HA 0.169 4.814 4.640 0.009 0.000 0.259 72 D C -0.286 176.082 176.300 0.114 0.000 1.235 72 D CA -0.483 53.641 54.000 0.208 0.000 0.924 72 D CB 1.171 42.178 40.800 0.345 0.000 1.143 72 D HN 0.524 nan 8.370 nan 0.000 0.529 73 D N 2.467 122.911 120.400 0.073 0.000 2.117 73 D HA -0.124 4.521 4.640 0.009 0.000 0.197 73 D C 1.978 178.273 176.300 -0.009 0.000 0.987 73 D CA 0.690 54.704 54.000 0.023 0.000 0.829 73 D CB 0.368 41.187 40.800 0.031 0.000 0.961 73 D HN 0.462 nan 8.370 nan 0.000 0.460 74 L N 0.414 121.647 121.223 0.018 0.000 2.456 74 L HA -0.087 4.259 4.340 0.009 0.000 0.224 74 L C 0.909 177.764 176.870 -0.026 0.000 1.148 74 L CA 0.926 55.767 54.840 0.001 0.000 0.825 74 L CB 0.072 42.145 42.059 0.024 0.000 0.937 74 L HN -0.114 nan 8.230 nan 0.000 0.450 75 E N -0.303 119.873 120.200 -0.040 0.000 3.575 75 E HA 0.078 4.433 4.350 0.009 0.000 0.201 75 E C -0.829 175.474 176.600 -0.495 0.000 0.999 75 E CA -0.159 56.152 56.400 -0.148 0.000 1.315 75 E CB 0.127 29.870 29.700 0.071 0.000 1.146 75 E HN 0.239 nan 8.360 nan 0.000 0.453 76 D N 1.154 121.324 120.400 -0.384 0.000 4.847 76 D HA -0.228 4.418 4.640 0.009 0.000 0.182 76 D C -0.263 175.648 176.300 -0.648 0.000 1.235 76 D CA 1.424 55.155 54.000 -0.449 0.000 0.808 76 D CB -0.783 39.723 40.800 -0.490 0.000 1.100 76 D HN 0.225 nan 8.370 nan 0.000 0.586 77 F N -0.598 119.302 119.950 -0.084 0.000 2.626 77 F HA 0.553 5.085 4.527 0.009 0.000 0.311 77 F C 0.066 175.811 175.800 -0.092 0.000 1.088 77 F CA -1.106 56.816 58.000 -0.131 0.000 0.949 77 F CB 2.163 41.084 39.000 -0.131 0.000 1.322 77 F HN -0.163 nan 8.300 nan 0.000 0.461 78 V N 1.593 121.544 119.914 0.062 0.000 2.891 78 V HA 0.392 4.517 4.120 0.009 0.000 0.304 78 V C -1.629 174.497 176.094 0.053 0.000 1.171 78 V CA -1.092 61.278 62.300 0.117 0.000 0.943 78 V CB 2.264 34.150 31.823 0.106 0.000 1.037 78 V HN 0.568 nan 8.190 nan 0.000 0.427 79 Y N 3.728 124.222 120.300 0.324 0.000 2.468 79 Y HA 0.817 5.372 4.550 0.009 0.000 0.342 79 Y C -0.364 175.588 175.900 0.087 0.000 1.021 79 Y CA -0.840 57.384 58.100 0.206 0.000 1.079 79 Y CB 2.149 40.648 38.460 0.065 0.000 1.226 79 Y HN 0.537 nan 8.280 nan 0.000 0.460 80 L N 2.919 124.065 121.223 -0.128 0.000 2.404 80 L HA 0.462 4.807 4.340 0.009 0.000 0.272 80 L C -1.043 175.552 176.870 -0.460 0.000 0.980 80 L CA -0.239 54.275 54.840 -0.543 0.000 0.836 80 L CB 1.481 42.686 42.059 -1.423 0.000 1.238 80 L HN 0.653 nan 8.230 nan 0.000 0.408 81 Q N 4.493 124.079 119.800 -0.356 0.000 2.205 81 Q HA 0.789 5.135 4.340 0.009 0.000 0.249 81 Q C -1.109 174.553 176.000 -0.563 0.000 0.948 81 Q CA -0.617 54.981 55.803 -0.342 0.000 0.895 81 Q CB 2.333 30.953 28.738 -0.196 0.000 1.249 81 Q HN 0.594 nan 8.270 nan 0.000 0.458 82 M N 0.851 120.500 119.600 0.082 0.000 2.569 82 M HA 0.350 4.836 4.480 0.009 0.000 0.287 82 M C -1.626 174.724 176.300 0.083 0.000 1.130 82 M CA -0.386 54.979 55.300 0.108 0.000 0.885 82 M CB 2.581 35.221 32.600 0.065 0.000 1.759 82 M HN 0.506 nan 8.290 nan 0.000 0.515 83 R N 0.574 121.131 120.500 0.094 0.000 2.686 83 R HA 0.546 4.891 4.340 0.009 0.000 0.286 83 R C 0.717 177.059 176.300 0.071 0.000 0.969 83 R CA -0.708 55.433 56.100 0.067 0.000 0.898 83 R CB 2.451 32.781 30.300 0.050 0.000 1.183 83 R HN 0.535 nan 8.270 nan 0.000 0.456 84 V N 2.380 122.326 119.914 0.054 0.000 2.277 84 V HA -0.367 3.759 4.120 0.009 0.000 0.255 84 V C 2.264 178.396 176.094 0.063 0.000 1.074 84 V CA 2.408 64.740 62.300 0.052 0.000 1.058 84 V CB -0.402 31.445 31.823 0.040 0.000 0.656 84 V HN 0.827 nan 8.190 nan 0.000 0.449 85 E N -0.663 119.572 120.200 0.058 0.000 2.204 85 E HA -0.237 4.118 4.350 0.009 0.000 0.194 85 E C 1.570 178.225 176.600 0.091 0.000 0.989 85 E CA 1.201 57.638 56.400 0.061 0.000 0.824 85 E CB -0.729 28.996 29.700 0.041 0.000 0.756 85 E HN 0.565 nan 8.360 nan 0.000 0.477 86 D N 1.526 121.998 120.400 0.120 0.000 2.362 86 D HA -0.078 4.567 4.640 0.009 0.000 0.215 86 D C 0.064 176.528 176.300 0.274 0.000 0.978 86 D CA 0.892 55.025 54.000 0.221 0.000 0.921 86 D CB -0.363 40.590 40.800 0.254 0.000 0.895 86 D HN 0.125 nan 8.370 nan 0.000 0.494 87 T N 0.712 115.373 114.554 0.179 0.000 2.888 87 T HA 0.452 4.808 4.350 0.009 0.000 0.301 87 T C 0.240 175.043 174.700 0.173 0.000 1.001 87 T CA 0.244 62.446 62.100 0.170 0.000 1.147 87 T CB 1.079 70.008 68.868 0.102 0.000 0.931 87 T HN 0.217 nan 8.240 nan 0.000 0.541 88 A N 3.458 126.406 122.820 0.213 0.000 2.402 88 A HA 0.507 4.832 4.320 0.009 0.000 0.295 88 A C -1.534 176.127 177.584 0.127 0.000 1.001 88 A CA -0.895 51.202 52.037 0.100 0.000 0.592 88 A CB 0.475 19.439 19.000 -0.059 0.000 1.404 88 A HN 0.678 nan 8.150 nan 0.000 0.493 89 I N 0.800 121.373 120.570 0.006 0.000 2.396 89 I HA 0.389 4.564 4.170 0.009 0.000 0.292 89 I C -1.078 174.895 176.117 -0.239 0.000 0.999 89 I CA -0.173 61.093 61.300 -0.057 0.000 1.310 89 I CB 0.890 38.809 38.000 -0.135 0.000 1.404 89 I HN 0.579 nan 8.210 nan 0.000 0.496 90 Y N 5.425 125.622 120.300 -0.172 0.000 2.352 90 Y HA 0.438 4.993 4.550 0.008 0.000 0.339 90 Y C -0.721 175.122 175.900 -0.094 0.000 0.992 90 Y CA -0.488 57.630 58.100 0.030 0.000 1.100 90 Y CB 1.345 39.925 38.460 0.200 0.000 1.192 90 Y HN 0.300 nan 8.280 nan 0.000 0.458 91 Y N 1.806 122.360 120.300 0.424 0.000 2.350 91 Y HA 0.447 5.002 4.550 0.009 0.000 0.338 91 Y C -0.012 175.819 175.900 -0.115 0.000 0.961 91 Y CA -1.512 56.729 58.100 0.234 0.000 1.100 91 Y CB 1.140 39.851 38.460 0.417 0.000 1.179 91 Y HN 0.714 nan 8.280 nan 0.000 0.454 92 c N 1.304 119.634 118.600 -0.449 0.000 2.527 92 c HA 0.950 5.526 4.570 0.009 0.000 0.396 92 c C 0.318 174.068 174.090 -0.566 0.000 1.289 92 c CA -0.542 55.207 56.329 -0.966 0.000 2.047 92 c CB -0.574 41.106 42.510 -1.384 0.000 2.568 92 c HN 0.971 nan 8.230 nan 0.000 0.573 93 A N 4.506 126.880 122.820 -0.744 0.000 2.475 93 A HA 0.892 5.217 4.320 0.009 0.000 0.301 93 A C -0.312 176.743 177.584 -0.883 0.000 1.059 93 A CA -0.759 50.697 52.037 -0.968 0.000 0.710 93 A CB 1.175 19.087 19.000 -1.813 0.000 1.288 93 A HN 1.134 nan 8.150 nan 0.000 0.408 94 R N 1.494 121.584 120.500 -0.684 0.000 2.668 94 R HA 0.626 4.971 4.340 0.009 0.000 0.279 94 R C -1.113 174.951 176.300 -0.393 0.000 0.976 94 R CA -0.538 55.276 56.100 -0.477 0.000 0.978 94 R CB 1.372 31.420 30.300 -0.420 0.000 1.133 94 R HN 0.611 nan 8.270 nan 0.000 0.484 95 K N 1.233 121.527 120.400 -0.177 0.000 2.213 95 K HA 0.515 4.841 4.320 0.009 0.000 0.270 95 K C -1.012 175.662 176.600 0.123 0.000 1.002 95 K CA 0.003 56.312 56.287 0.036 0.000 0.868 95 K CB 1.420 33.973 32.500 0.087 0.000 1.093 95 K HN 0.928 nan 8.250 nan 0.000 0.454 96 G N 0.755 109.617 108.800 0.104 0.000 2.350 96 G HA2 0.281 4.247 3.960 0.009 0.000 0.304 96 G HA3 0.281 4.247 3.960 0.009 0.000 0.304 96 G C -1.547 173.387 174.900 0.057 0.000 1.421 96 G CA -0.820 44.338 45.100 0.096 0.000 0.934 96 G HN 0.443 nan 8.290 nan 0.000 0.632 97 S N 0.143 115.863 115.700 0.033 0.000 2.546 97 S HA 0.523 4.998 4.470 0.009 0.000 0.303 97 S C 0.040 174.643 174.600 0.005 0.000 1.067 97 S CA 0.484 58.694 58.200 0.017 0.000 0.944 97 S CB 1.306 64.515 63.200 0.015 0.000 1.155 97 S HN 1.150 nan 8.310 nan 0.000 0.449 98 D N 1.014 121.415 120.400 0.002 0.000 2.466 98 D HA -0.158 4.488 4.640 0.009 0.000 0.184 98 D C 1.069 177.365 176.300 -0.007 0.000 1.519 98 D CA 1.956 55.954 54.000 -0.003 0.000 1.769 98 D CB -0.354 40.444 40.800 -0.003 0.000 1.391 98 D HN 0.570 nan 8.370 nan 0.000 0.515 99 R N -1.121 119.372 120.500 -0.012 0.000 2.435 99 R HA 0.135 4.480 4.340 0.009 0.000 0.221 99 R C 0.193 176.474 176.300 -0.033 0.000 0.885 99 R CA -0.140 55.948 56.100 -0.019 0.000 1.018 99 R CB 0.490 30.780 30.300 -0.016 0.000 1.259 99 R HN -0.081 nan 8.270 nan 0.000 0.597 100 F N 3.430 123.391 119.950 0.018 0.000 2.600 100 F HA 0.053 4.585 4.527 0.009 0.000 0.345 100 F C 0.956 176.791 175.800 0.059 0.000 1.271 100 F CA -0.997 56.969 58.000 -0.056 0.000 1.138 100 F CB 0.201 39.129 39.000 -0.119 0.000 1.449 100 F HN 0.139 nan 8.300 nan 0.000 0.645 101 D N 0.783 121.271 120.400 0.146 0.000 2.317 101 D HA 0.069 4.715 4.640 0.009 0.000 0.211 101 D C 0.397 176.757 176.300 0.100 0.000 0.966 101 D CA 0.396 54.462 54.000 0.111 0.000 0.876 101 D CB 0.301 41.114 40.800 0.021 0.000 0.927 101 D HN 0.268 nan 8.370 nan 0.000 0.519 102 A N -0.382 122.432 122.820 -0.011 0.000 2.408 102 A HA 0.539 4.865 4.320 0.009 0.000 0.295 102 A C -1.886 175.644 177.584 -0.089 0.000 1.040 102 A CA -0.896 51.133 52.037 -0.013 0.000 0.707 102 A CB 0.971 19.852 19.000 -0.198 0.000 1.235 102 A HN 0.104 nan 8.150 nan 0.000 0.418 103 W N 1.357 122.625 121.300 -0.054 0.000 2.761 103 W HA 0.614 5.279 4.660 0.009 0.000 0.340 103 W C 0.695 177.228 176.519 0.022 0.000 1.072 103 W CA -0.080 57.249 57.345 -0.027 0.000 1.215 103 W CB 2.046 31.486 29.460 -0.033 0.000 1.420 103 W HN 1.018 nan 8.180 nan 0.000 0.519 104 G N 2.086 111.056 108.800 0.283 0.000 2.599 104 G HA2 0.327 4.292 3.960 0.009 0.000 0.264 104 G HA3 0.327 4.292 3.960 0.009 0.000 0.264 104 G C -1.596 173.526 174.900 0.370 0.000 1.200 104 G CA -0.953 44.291 45.100 0.240 0.000 0.896 104 G HN 0.325 nan 8.290 nan 0.000 0.536 105 P HA 0.119 nan 4.420 nan 0.000 0.229 105 P C 0.903 178.315 177.300 0.187 0.000 1.160 105 P CA 1.240 64.478 63.100 0.228 0.000 0.777 105 P CB 0.192 31.968 31.700 0.128 0.000 0.814 106 G N -1.211 107.643 108.800 0.090 0.000 2.690 106 G HA2 -0.022 3.944 3.960 0.009 0.000 0.686 106 G HA3 -0.022 3.944 3.960 0.009 0.000 0.686 106 G C -1.073 173.783 174.900 -0.074 0.000 1.277 106 G CA -0.379 44.617 45.100 -0.174 0.000 0.799 106 G HN 0.373 nan 8.290 nan 0.000 0.613 107 T N -0.728 113.802 114.554 -0.041 0.000 2.900 107 T HA 0.614 4.970 4.350 0.009 0.000 0.295 107 T C -0.169 174.565 174.700 0.057 0.000 1.044 107 T CA -0.085 62.031 62.100 0.026 0.000 0.995 107 T CB 1.651 70.556 68.868 0.061 0.000 1.072 107 T HN 1.292 nan 8.240 nan 0.000 0.473 108 V N 5.152 125.093 119.914 0.045 0.000 2.406 108 V HA 0.441 4.566 4.120 0.009 0.000 0.272 108 V C 0.148 176.283 176.094 0.068 0.000 1.043 108 V CA -0.459 61.884 62.300 0.072 0.000 0.915 108 V CB 1.181 33.029 31.823 0.041 0.000 0.988 108 V HN 0.742 nan 8.190 nan 0.000 0.466 109 V N 4.357 124.352 119.914 0.135 0.000 2.612 109 V HA 0.768 4.893 4.120 0.009 0.000 0.301 109 V C 0.129 176.275 176.094 0.088 0.000 1.046 109 V CA -0.328 62.004 62.300 0.054 0.000 0.946 109 V CB 1.933 33.734 31.823 -0.038 0.000 1.003 109 V HN 0.969 nan 8.190 nan 0.000 0.459 110 T N 1.899 116.476 114.554 0.037 0.000 3.193 110 T HA 0.543 4.899 4.350 0.009 0.000 0.332 110 T C -1.009 173.699 174.700 0.014 0.000 1.208 110 T CA -0.532 61.589 62.100 0.034 0.000 1.080 110 T CB 1.665 70.543 68.868 0.016 0.000 1.180 110 T HN 0.471 nan 8.240 nan 0.000 0.469 111 V N 1.970 121.897 119.914 0.022 0.000 2.516 111 V HA 0.402 4.528 4.120 0.009 0.000 0.271 111 V C 0.522 176.624 176.094 0.013 0.000 0.992 111 V CA -1.178 61.132 62.300 0.018 0.000 0.857 111 V CB 0.997 32.846 31.823 0.042 0.000 1.047 111 V HN 1.112 nan 8.190 nan 0.000 0.455 112 S N 3.961 119.657 115.700 -0.006 0.000 2.558 112 S HA 0.173 4.648 4.470 0.009 0.000 0.291 112 S C -1.491 173.116 174.600 0.011 0.000 1.306 112 S CA -0.268 57.928 58.200 -0.007 0.000 1.056 112 S CB 0.859 64.040 63.200 -0.032 0.000 0.836 112 S HN 0.509 nan 8.310 nan 0.000 0.504 113 P HA 0.096 nan 4.420 nan 0.000 0.219 113 P C 0.390 177.710 177.300 0.034 0.000 1.150 113 P CA 1.107 64.223 63.100 0.027 0.000 0.814 113 P CB -0.226 31.489 31.700 0.025 0.000 0.787 114 A N 0.370 123.207 122.820 0.029 0.000 2.524 114 A HA 0.055 4.380 4.320 0.009 0.000 0.271 114 A C 1.901 179.528 177.584 0.072 0.000 1.097 114 A CA 0.722 52.786 52.037 0.045 0.000 0.791 114 A CB -0.540 18.478 19.000 0.031 0.000 1.028 114 A HN 0.164 nan 8.150 nan 0.000 0.518 115 S N 2.155 117.911 115.700 0.093 0.000 2.377 115 S HA 0.019 4.495 4.470 0.009 0.000 0.223 115 S C 1.193 175.920 174.600 0.212 0.000 1.030 115 S CA 1.666 59.941 58.200 0.125 0.000 0.970 115 S CB -0.242 63.011 63.200 0.089 0.000 0.830 115 S HN 1.298 nan 8.310 nan 0.000 0.473 116 T N -1.017 113.662 114.554 0.208 0.000 2.693 116 T HA 0.623 4.978 4.350 0.009 0.000 0.278 116 T C -1.185 173.694 174.700 0.299 0.000 0.994 116 T CA -0.886 61.394 62.100 0.301 0.000 1.033 116 T CB 1.795 70.776 68.868 0.189 0.000 1.342 116 T HN 0.209 nan 8.240 nan 0.000 0.538 117 K N 0.121 120.747 120.400 0.375 0.000 2.635 117 K HA 0.467 4.793 4.320 0.009 0.000 0.266 117 K C 0.204 177.006 176.600 0.337 0.000 1.033 117 K CA -0.505 55.959 56.287 0.294 0.000 0.919 117 K CB 1.129 33.770 32.500 0.235 0.000 1.289 117 K HN 1.129 nan 8.250 nan 0.000 0.463 118 G N 4.431 113.397 108.800 0.277 0.000 2.464 118 G HA2 0.111 4.076 3.960 0.009 0.000 0.231 118 G HA3 0.111 4.076 3.960 0.009 0.000 0.231 118 G C -2.396 172.592 174.900 0.147 0.000 1.267 118 G CA -0.482 44.766 45.100 0.247 0.000 0.863 118 G HN 0.395 nan 8.290 nan 0.000 0.559 119 P HA 0.444 nan 4.420 nan 0.000 0.284 119 P C -0.719 176.585 177.300 0.006 0.000 1.287 119 P CA -0.757 62.387 63.100 0.074 0.000 0.824 119 P CB 1.664 33.358 31.700 -0.011 0.000 1.180 120 S N -0.654 115.040 115.700 -0.010 0.000 2.502 120 S HA 0.548 5.023 4.470 0.009 0.000 0.304 120 S C -0.663 173.704 174.600 -0.388 0.000 1.097 120 S CA -0.585 57.495 58.200 -0.200 0.000 1.045 120 S CB 1.039 64.186 63.200 -0.089 0.000 1.019 120 S HN 0.165 nan 8.310 nan 0.000 0.481 121 V N 3.596 123.142 119.914 -0.613 0.000 2.448 121 V HA 0.631 4.756 4.120 0.009 0.000 0.295 121 V C -1.246 174.459 176.094 -0.649 0.000 1.025 121 V CA -0.619 61.411 62.300 -0.450 0.000 0.859 121 V CB 0.555 32.241 31.823 -0.230 0.000 0.988 121 V HN 0.792 nan 8.190 nan 0.000 0.431 122 F N 5.368 125.344 119.950 0.044 0.000 2.551 122 F HA 0.725 5.256 4.527 0.008 0.000 0.316 122 F C -2.508 173.332 175.800 0.067 0.000 1.089 122 F CA -2.697 55.333 58.000 0.050 0.000 0.915 122 F CB 2.485 41.513 39.000 0.047 0.000 1.186 122 F HN 0.278 nan 8.300 nan 0.000 0.456 123 P HA 0.372 nan 4.420 nan 0.000 0.288 123 P C -1.057 176.351 177.300 0.180 0.000 1.267 123 P CA -0.469 62.749 63.100 0.195 0.000 0.815 123 P CB 1.388 33.187 31.700 0.166 0.000 0.989 124 L N 1.943 123.267 121.223 0.169 0.000 2.315 124 L HA 0.518 4.864 4.340 0.009 0.000 0.278 124 L C 0.922 177.852 176.870 0.100 0.000 1.088 124 L CA -0.704 54.210 54.840 0.124 0.000 0.899 124 L CB 0.189 42.324 42.059 0.126 0.000 1.277 124 L HN 0.343 nan 8.230 nan 0.000 0.431 125 A N 5.104 127.974 122.820 0.084 0.000 2.351 125 A HA 0.671 4.996 4.320 0.009 0.000 0.257 125 A C -1.813 175.791 177.584 0.033 0.000 1.087 125 A CA -0.936 51.139 52.037 0.064 0.000 0.798 125 A CB -0.171 18.869 19.000 0.067 0.000 1.033 125 A HN 0.482 nan 8.150 nan 0.000 0.488 138 A N 1.684 124.476 122.820 -0.047 0.000 2.430 138 A HA 1.064 5.390 4.320 0.009 0.000 0.300 138 A C -0.662 176.866 177.584 -0.094 0.000 1.124 138 A CA -0.636 51.368 52.037 -0.055 0.000 0.766 138 A CB 1.595 20.568 19.000 -0.045 0.000 1.328 138 A HN 1.440 nan 8.150 nan 0.000 0.424 139 A N -0.099 122.672 122.820 -0.083 0.000 2.380 139 A HA 0.913 5.238 4.320 0.009 0.000 0.315 139 A C -0.692 176.828 177.584 -0.107 0.000 1.101 139 A CA -0.233 51.744 52.037 -0.100 0.000 0.771 139 A CB 0.949 19.926 19.000 -0.038 0.000 1.287 139 A HN 2.253 nan 8.150 nan 0.000 0.436 140 L N -1.886 119.252 121.223 -0.141 0.000 2.892 140 L HA 1.050 5.395 4.340 0.009 0.000 0.269 140 L C -0.197 176.652 176.870 -0.035 0.000 1.058 140 L CA 0.030 54.807 54.840 -0.104 0.000 0.923 140 L CB 1.408 43.340 42.059 -0.212 0.000 1.518 140 L HN 1.924 nan 8.230 nan 0.000 0.402 141 G N -1.110 107.769 108.800 0.131 0.000 2.328 141 G HA2 0.444 4.409 3.960 0.009 0.000 0.299 141 G HA3 0.444 4.409 3.960 0.009 0.000 0.299 141 G C -1.776 173.344 174.900 0.368 0.000 1.435 141 G CA -0.299 45.023 45.100 0.371 0.000 0.865 141 G HN 0.876 nan 8.290 nan 0.000 0.601 142 c N 0.116 118.929 118.600 0.355 0.000 2.341 142 c HA 0.697 5.272 4.570 0.009 0.000 0.338 142 c C 0.406 174.607 174.090 0.185 0.000 1.257 142 c CA -0.585 55.857 56.329 0.189 0.000 1.883 142 c CB 0.363 42.889 42.510 0.027 0.000 2.334 142 c HN 0.819 nan 8.230 nan 0.000 0.524 143 L N 4.538 125.880 121.223 0.199 0.000 2.265 143 L HA 0.629 4.974 4.340 0.009 0.000 0.288 143 L C -0.489 176.499 176.870 0.197 0.000 1.058 143 L CA 0.380 55.351 54.840 0.219 0.000 0.809 143 L CB 0.771 42.984 42.059 0.257 0.000 1.179 143 L HN 0.540 nan 8.230 nan 0.000 0.429 144 V N 6.220 126.237 119.914 0.171 0.000 2.334 144 V HA 0.496 4.622 4.120 0.009 0.000 0.281 144 V C -0.082 176.159 176.094 0.245 0.000 1.016 144 V CA -0.624 61.760 62.300 0.139 0.000 0.832 144 V CB 1.051 32.922 31.823 0.080 0.000 0.999 144 V HN 0.850 nan 8.190 nan 0.000 0.439 145 K N 3.227 123.771 120.400 0.239 0.000 2.385 145 K HA 0.501 4.827 4.320 0.009 0.000 0.248 145 K C -1.086 175.644 176.600 0.216 0.000 0.955 145 K CA -0.542 55.889 56.287 0.239 0.000 0.816 145 K CB 1.646 34.308 32.500 0.271 0.000 1.250 145 K HN 0.556 nan 8.250 nan 0.000 0.434 146 D N 2.186 122.659 120.400 0.122 0.000 3.133 146 D HA -0.207 4.438 4.640 0.009 0.000 0.239 146 D C -1.261 175.131 176.300 0.153 0.000 1.136 146 D CA 1.392 55.441 54.000 0.080 0.000 0.898 146 D CB -1.335 39.521 40.800 0.094 0.000 0.959 146 D HN 0.532 nan 8.370 nan 0.000 0.415 147 Y N -1.219 119.128 120.300 0.077 0.000 2.634 147 Y HA 0.840 5.394 4.550 0.008 0.000 0.340 147 Y C -0.992 175.066 175.900 0.263 0.000 1.058 147 Y CA -1.677 56.443 58.100 0.032 0.000 1.081 147 Y CB 1.622 39.910 38.460 -0.287 0.000 1.295 147 Y HN 0.026 nan 8.280 nan 0.000 0.487 148 F N 2.217 122.325 119.950 0.264 0.000 2.688 148 F HA 0.587 5.119 4.527 0.008 0.000 0.308 148 F C -2.763 173.256 175.800 0.365 0.000 1.117 148 F CA -1.963 56.221 58.000 0.307 0.000 0.976 148 F CB 2.174 41.293 39.000 0.199 0.000 1.291 148 F HN 0.467 nan 8.300 nan 0.000 0.439 149 P HA 0.135 nan 4.420 nan 0.000 0.323 149 P C -1.152 176.023 177.300 -0.208 0.000 1.319 149 P CA 0.070 62.696 63.100 -0.789 0.000 0.741 149 P CB 0.731 31.977 31.700 -0.757 0.000 1.545 150 E N -0.248 119.728 120.200 -0.373 0.000 2.283 150 E HA 0.407 4.762 4.350 0.009 0.000 0.271 150 E C -1.766 174.768 176.600 -0.109 0.000 1.031 150 E CA -1.404 54.869 56.400 -0.211 0.000 0.868 150 E CB 0.323 29.794 29.700 -0.383 0.000 1.094 150 E HN 0.463 nan 8.360 nan 0.000 0.401 151 P HA 0.467 nan 4.420 nan 0.000 0.332 151 P C -1.176 176.086 177.300 -0.063 0.000 1.256 151 P CA -0.733 62.333 63.100 -0.058 0.000 0.819 151 P CB 1.237 32.899 31.700 -0.063 0.000 1.377 152 V N -0.606 119.222 119.914 -0.144 0.000 2.567 152 V HA 0.263 4.389 4.120 0.009 0.000 0.298 152 V C -0.062 175.942 176.094 -0.150 0.000 1.047 152 V CA -0.236 61.915 62.300 -0.249 0.000 0.880 152 V CB 1.719 33.145 31.823 -0.661 0.000 1.009 152 V HN 0.619 nan 8.190 nan 0.000 0.429 153 T N 4.515 118.996 114.554 -0.121 0.000 2.882 153 T HA 0.717 5.073 4.350 0.009 0.000 0.287 153 T C -0.279 174.343 174.700 -0.129 0.000 1.014 153 T CA -0.041 61.998 62.100 -0.102 0.000 1.049 153 T CB 1.372 70.187 68.868 -0.087 0.000 1.001 153 T HN 0.473 nan 8.240 nan 0.000 0.525 167 T N -1.470 113.110 114.554 0.043 0.000 3.080 167 T HA 0.280 4.635 4.350 0.009 0.000 0.280 167 T C 0.541 175.217 174.700 -0.040 0.000 0.926 167 T CA 0.426 62.540 62.100 0.023 0.000 0.883 167 T CB 0.102 68.978 68.868 0.014 0.000 1.194 167 T HN 0.466 nan 8.240 nan 0.000 0.541 168 S N 1.956 117.622 115.700 -0.056 0.000 2.488 168 S HA 0.561 5.037 4.470 0.009 0.000 0.278 168 S C 1.127 175.646 174.600 -0.136 0.000 1.259 168 S CA 0.547 58.697 58.200 -0.084 0.000 1.061 168 S CB -0.192 62.973 63.200 -0.059 0.000 0.910 168 S HN 1.109 nan 8.310 nan 0.000 0.491 172 H N 1.969 120.976 119.070 -0.105 0.000 2.823 172 H HA 0.599 5.160 4.556 0.009 0.000 0.332 172 H C -0.814 174.262 175.328 -0.420 0.000 0.980 172 H CA -0.278 55.584 56.048 -0.310 0.000 1.286 172 H CB 2.338 31.833 29.762 -0.445 0.000 1.541 172 H HN 0.639 nan 8.280 nan 0.000 0.521 173 T N 5.187 119.603 114.554 -0.230 0.000 2.791 173 T HA 0.326 4.682 4.350 0.009 0.000 0.288 173 T C 0.085 174.688 174.700 -0.161 0.000 0.999 173 T CA -0.488 61.527 62.100 -0.142 0.000 0.952 173 T CB 0.266 69.125 68.868 -0.015 0.000 0.938 173 T HN 0.208 nan 8.240 nan 0.000 0.444 174 F N 3.803 123.818 119.950 0.107 0.000 2.394 174 F HA 0.380 4.912 4.527 0.009 0.000 0.340 174 F C -1.670 174.176 175.800 0.076 0.000 1.105 174 F CA -2.451 55.599 58.000 0.083 0.000 1.124 174 F CB 0.588 39.632 39.000 0.073 0.000 1.145 174 F HN 0.324 nan 8.300 nan 0.000 0.505 175 P HA -0.019 nan 4.420 nan 0.000 0.263 175 P C -0.502 176.906 177.300 0.181 0.000 1.175 175 P CA -0.041 63.161 63.100 0.170 0.000 0.761 175 P CB 0.309 32.092 31.700 0.139 0.000 0.794 176 A N 3.037 125.954 122.820 0.163 0.000 2.475 176 A HA 0.314 4.640 4.320 0.009 0.000 0.239 176 A C 0.051 177.741 177.584 0.176 0.000 1.087 176 A CA 0.203 52.356 52.037 0.194 0.000 0.779 176 A CB 0.146 19.264 19.000 0.196 0.000 1.036 176 A HN 0.417 nan 8.150 nan 0.000 0.506 177 V N 0.553 120.573 119.914 0.177 0.000 3.007 177 V HA 0.497 4.623 4.120 0.009 0.000 0.311 177 V C -1.147 174.991 176.094 0.073 0.000 1.120 177 V CA -0.619 61.753 62.300 0.119 0.000 0.980 177 V CB 1.957 33.814 31.823 0.056 0.000 1.033 177 V HN 0.888 nan 8.190 nan 0.000 0.429 178 L N 4.045 125.250 121.223 -0.030 0.000 2.307 178 L HA 0.619 4.965 4.340 0.009 0.000 0.284 178 L C -0.201 176.561 176.870 -0.180 0.000 1.023 178 L CA 0.345 55.027 54.840 -0.264 0.000 0.810 178 L CB 1.672 43.542 42.059 -0.315 0.000 1.231 178 L HN 0.750 nan 8.230 nan 0.000 0.423 179 Q N 2.010 121.688 119.800 -0.203 0.000 2.241 179 Q HA 0.606 4.952 4.340 0.009 0.000 0.262 179 Q C 0.121 176.044 176.000 -0.128 0.000 1.014 179 Q CA -0.892 54.834 55.803 -0.128 0.000 0.885 179 Q CB 1.375 30.051 28.738 -0.104 0.000 1.311 179 Q HN 0.790 nan 8.270 nan 0.000 0.461 183 G N 1.391 110.079 108.800 -0.187 0.000 2.155 183 G HA2 -0.192 3.774 3.960 0.009 0.000 0.257 183 G HA3 -0.192 3.774 3.960 0.009 0.000 0.257 183 G C -0.255 174.463 174.900 -0.304 0.000 0.983 183 G CA 0.652 45.601 45.100 -0.252 0.000 0.676 183 G HN 0.665 nan 8.290 nan 0.000 0.528 184 L N -0.684 120.390 121.223 -0.249 0.000 2.358 184 L HA 0.749 5.094 4.340 0.009 0.000 0.268 184 L C 0.543 177.196 176.870 -0.362 0.000 1.032 184 L CA -1.985 52.738 54.840 -0.194 0.000 0.805 184 L CB 0.520 42.528 42.059 -0.085 0.000 1.253 184 L HN 0.128 nan 8.230 nan 0.000 0.452 185 Y N -0.387 119.719 120.300 -0.323 0.000 2.403 185 Y HA 0.616 5.171 4.550 0.008 0.000 0.323 185 Y C 0.584 176.073 175.900 -0.684 0.000 1.226 185 Y CA -0.180 57.582 58.100 -0.564 0.000 1.235 185 Y CB 1.786 39.725 38.460 -0.868 0.000 1.248 185 Y HN 0.533 nan 8.280 nan 0.000 0.489 186 S N 2.193 117.783 115.700 -0.185 0.000 2.548 186 S HA 0.725 5.200 4.470 0.009 0.000 0.278 186 S C -1.839 172.859 174.600 0.162 0.000 1.150 186 S CA -0.688 57.528 58.200 0.027 0.000 0.907 186 S CB 0.377 63.595 63.200 0.029 0.000 1.108 186 S HN 0.649 nan 8.310 nan 0.000 0.459 187 L N 1.536 122.922 121.223 0.272 0.000 2.389 187 L HA 1.067 5.413 4.340 0.009 0.000 0.249 187 L C -0.562 176.444 176.870 0.228 0.000 1.083 187 L CA -0.651 54.336 54.840 0.245 0.000 0.876 187 L CB 1.311 43.536 42.059 0.277 0.000 1.489 187 L HN 0.729 nan 8.230 nan 0.000 0.412 188 S N -1.066 114.793 115.700 0.265 0.000 2.579 188 S HA 0.865 5.341 4.470 0.009 0.000 0.272 188 S C -0.888 173.925 174.600 0.355 0.000 1.141 188 S CA -0.165 58.199 58.200 0.273 0.000 0.843 188 S CB 1.302 64.652 63.200 0.249 0.000 1.122 188 S HN 1.275 nan 8.310 nan 0.000 0.468 189 S N 0.436 116.313 115.700 0.294 0.000 2.538 189 S HA 0.809 5.285 4.470 0.009 0.000 0.288 189 S C -0.734 174.113 174.600 0.410 0.000 1.108 189 S CA -0.259 58.116 58.200 0.292 0.000 0.971 189 S CB 0.913 64.230 63.200 0.194 0.000 1.041 189 S HN 2.011 nan 8.310 nan 0.000 0.483 190 V N 1.900 122.018 119.914 0.340 0.000 3.007 190 V HA 0.999 5.125 4.120 0.009 0.000 0.311 190 V C -0.954 175.170 176.094 0.051 0.000 1.120 190 V CA -0.642 61.804 62.300 0.245 0.000 0.980 190 V CB 1.316 33.289 31.823 0.251 0.000 1.033 190 V HN 0.951 nan 8.190 nan 0.000 0.429 191 V N 2.618 122.406 119.914 -0.209 0.000 3.007 191 V HA 0.908 5.034 4.120 0.009 0.000 0.311 191 V C -0.074 175.843 176.094 -0.295 0.000 1.120 191 V CA 0.516 62.605 62.300 -0.353 0.000 0.980 191 V CB 2.712 34.077 31.823 -0.764 0.000 1.033 191 V HN 1.550 nan 8.190 nan 0.000 0.429 192 T N 2.650 117.075 114.554 -0.215 0.000 2.855 192 T HA 0.838 5.194 4.350 0.009 0.000 0.281 192 T C -0.607 173.978 174.700 -0.192 0.000 1.007 192 T CA -0.260 61.735 62.100 -0.174 0.000 1.009 192 T CB 1.401 70.224 68.868 -0.075 0.000 0.983 192 T HN 1.744 nan 8.240 nan 0.000 0.455 193 V N -1.047 118.759 119.914 -0.180 0.000 2.932 193 V HA 0.762 4.888 4.120 0.009 0.000 0.307 193 V C -3.350 172.703 176.094 -0.068 0.000 1.147 193 V CA -2.948 59.268 62.300 -0.140 0.000 0.951 193 V CB 1.703 33.376 31.823 -0.251 0.000 1.031 193 V HN 0.715 nan 8.190 nan 0.000 0.426 194 P HA 0.321 nan 4.420 nan 0.000 0.271 194 P C 0.916 178.218 177.300 0.003 0.000 1.216 194 P CA 0.181 63.275 63.100 -0.010 0.000 0.771 194 P CB 1.142 32.843 31.700 0.002 0.000 0.864 195 S N 1.657 117.355 115.700 -0.003 0.000 2.387 195 S HA -0.182 4.293 4.470 0.009 0.000 0.230 195 S C 1.609 176.222 174.600 0.022 0.000 1.035 195 S CA 1.991 60.193 58.200 0.003 0.000 1.014 195 S CB -0.943 62.257 63.200 0.000 0.000 0.836 195 S HN 0.684 nan 8.310 nan 0.000 0.466 196 S N 1.209 116.922 115.700 0.021 0.000 2.660 196 S HA 0.081 4.557 4.470 0.009 0.000 0.228 196 S C 1.407 176.027 174.600 0.033 0.000 0.966 196 S CA 0.587 58.801 58.200 0.023 0.000 0.940 196 S CB -0.279 62.929 63.200 0.015 0.000 0.773 196 S HN 0.578 nan 8.310 nan 0.000 0.535 197 S N 0.441 116.174 115.700 0.056 0.000 2.540 197 S HA 0.301 4.776 4.470 0.009 0.000 0.222 197 S C 1.490 176.161 174.600 0.118 0.000 1.008 197 S CA -0.406 57.836 58.200 0.070 0.000 0.939 197 S CB -0.577 62.674 63.200 0.085 0.000 0.865 197 S HN 0.427 nan 8.310 nan 0.000 0.499 198 L N 1.493 122.802 121.223 0.143 0.000 2.034 198 L HA -0.095 4.250 4.340 0.009 0.000 0.217 198 L C 2.188 179.120 176.870 0.104 0.000 1.077 198 L CA 1.598 56.539 54.840 0.169 0.000 0.769 198 L CB -1.137 40.979 42.059 0.095 0.000 0.890 198 L HN 0.611 nan 8.230 nan 0.000 0.435 199 G N -0.095 108.741 108.800 0.059 0.000 3.471 199 G HA2 0.302 4.267 3.960 0.009 0.000 0.254 199 G HA3 0.302 4.267 3.960 0.009 0.000 0.254 199 G C -0.009 174.899 174.900 0.013 0.000 1.199 199 G CA 0.595 45.715 45.100 0.034 0.000 1.683 199 G HN 0.457 nan 8.290 nan 0.000 0.625 206 Y N 2.883 123.243 120.300 0.100 0.000 2.478 206 Y HA 0.667 5.222 4.550 0.009 0.000 0.329 206 Y C 0.236 176.313 175.900 0.296 0.000 0.967 206 Y CA -1.563 56.648 58.100 0.184 0.000 1.255 206 Y CB 0.808 39.316 38.460 0.081 0.000 1.103 206 Y HN 0.672 nan 8.280 nan 0.000 0.497 207 I N 3.598 124.427 120.570 0.432 0.000 2.493 207 I HA 0.447 4.622 4.170 0.009 0.000 0.298 207 I C -0.271 175.933 176.117 0.145 0.000 0.998 207 I CA -0.821 60.634 61.300 0.258 0.000 1.137 207 I CB 1.180 39.247 38.000 0.110 0.000 1.310 207 I HN 0.632 nan 8.210 nan 0.000 0.445 208 c N 3.072 121.550 118.600 -0.205 0.000 2.391 208 c HA 0.626 5.202 4.570 0.009 0.000 0.339 208 c C -0.502 173.345 174.090 -0.406 0.000 1.205 208 c CA -0.849 55.052 56.329 -0.714 0.000 1.937 208 c CB 0.260 42.034 42.510 -1.226 0.000 2.341 208 c HN 0.840 nan 8.230 nan 0.000 0.516 209 N N 1.692 120.134 118.700 -0.431 0.000 2.564 209 N HA 0.531 5.277 4.740 0.009 0.000 0.248 209 N C -1.255 174.110 175.510 -0.241 0.000 0.986 209 N CA -0.458 52.441 53.050 -0.251 0.000 0.921 209 N CB 1.778 40.155 38.487 -0.182 0.000 1.136 209 N HN 0.630 nan 8.380 nan 0.000 0.509 210 V N 1.827 121.624 119.914 -0.196 0.000 2.334 210 V HA 0.355 4.481 4.120 0.009 0.000 0.281 210 V C -0.246 175.771 176.094 -0.128 0.000 1.016 210 V CA -0.827 61.367 62.300 -0.177 0.000 0.832 210 V CB 0.984 32.699 31.823 -0.180 0.000 0.999 210 V HN 0.616 nan 8.190 nan 0.000 0.439 211 N N 2.757 121.386 118.700 -0.117 0.000 2.424 211 N HA 0.295 5.040 4.740 0.009 0.000 0.271 211 N C -0.823 174.650 175.510 -0.061 0.000 0.985 211 N CA -0.418 52.580 53.050 -0.086 0.000 0.921 211 N CB 0.970 39.406 38.487 -0.085 0.000 1.149 211 N HN 0.762 nan 8.380 nan 0.000 0.492 212 H N 3.059 122.033 119.070 -0.161 0.000 2.530 212 H HA 0.359 4.920 4.556 0.008 0.000 0.246 212 H C 0.737 175.993 175.328 -0.118 0.000 1.346 212 H CA -0.379 55.560 56.048 -0.183 0.000 1.424 212 H CB 0.337 29.970 29.762 -0.216 0.000 1.445 212 H HN 0.565 nan 8.280 nan 0.000 0.511 213 K N 2.834 123.080 120.400 -0.257 0.000 2.052 213 K HA -0.156 4.170 4.320 0.009 0.000 0.215 213 K C -0.843 175.561 176.600 -0.328 0.000 1.053 213 K CA 2.177 58.316 56.287 -0.247 0.000 0.934 213 K CB -0.728 31.684 32.500 -0.147 0.000 0.717 213 K HN 0.472 nan 8.250 nan 0.000 0.450 214 P HA -0.182 nan 4.420 nan 0.000 0.215 214 P C 1.308 178.440 177.300 -0.280 0.000 1.157 214 P CA 1.837 64.759 63.100 -0.296 0.000 0.874 214 P CB -0.016 31.542 31.700 -0.237 0.000 0.790 215 S N -2.358 113.059 115.700 -0.473 0.000 2.575 215 S HA 0.033 4.509 4.470 0.009 0.000 0.215 215 S C 0.915 175.425 174.600 -0.150 0.000 0.966 215 S CA -0.012 58.061 58.200 -0.211 0.000 0.911 215 S CB -1.054 62.106 63.200 -0.067 0.000 0.780 215 S HN 0.051 nan 8.310 nan 0.000 0.514 216 N N 0.449 119.033 118.700 -0.193 0.000 2.815 216 N HA -0.141 4.604 4.740 0.009 0.000 0.247 216 N C -0.375 175.087 175.510 -0.080 0.000 1.030 216 N CA 1.519 54.499 53.050 -0.118 0.000 0.881 216 N CB -2.420 36.021 38.487 -0.076 0.000 1.134 216 N HN 0.500 nan 8.380 nan 0.000 0.582 217 T N 1.522 116.036 114.554 -0.067 0.000 2.900 217 T HA 0.485 4.841 4.350 0.009 0.000 0.307 217 T C 0.855 175.539 174.700 -0.027 0.000 1.065 217 T CA 1.019 63.113 62.100 -0.010 0.000 1.105 217 T CB 1.256 70.168 68.868 0.074 0.000 0.979 217 T HN 0.611 nan 8.240 nan 0.000 0.544 218 K N 0.824 121.204 120.400 -0.033 0.000 2.575 218 K HA 0.585 4.910 4.320 0.009 0.000 0.271 218 K C -1.625 174.941 176.600 -0.056 0.000 1.013 218 K CA -0.724 55.531 56.287 -0.053 0.000 0.939 218 K CB 0.812 33.280 32.500 -0.053 0.000 1.328 218 K HN 0.541 nan 8.250 nan 0.000 0.450 219 V N 2.937 122.806 119.914 -0.075 0.000 2.733 219 V HA 0.554 4.679 4.120 0.009 0.000 0.306 219 V C -1.384 174.652 176.094 -0.097 0.000 1.084 219 V CA -0.908 61.344 62.300 -0.080 0.000 0.905 219 V CB 2.040 33.808 31.823 -0.092 0.000 1.010 219 V HN 0.940 nan 8.190 nan 0.000 0.424 220 D N 3.559 123.913 120.400 -0.078 0.000 2.217 220 D HA 0.546 5.191 4.640 0.009 0.000 0.243 220 D C -0.597 175.669 176.300 -0.058 0.000 1.054 220 D CA -0.523 53.430 54.000 -0.078 0.000 0.838 220 D CB 2.360 43.129 40.800 -0.052 0.000 1.162 220 D HN 0.318 nan 8.370 nan 0.000 0.472 221 K N 2.016 122.380 120.400 -0.059 0.000 2.579 221 K HA 0.188 4.514 4.320 0.009 0.000 0.250 221 K C -0.223 176.416 176.600 0.064 0.000 0.952 221 K CA -0.689 55.591 56.287 -0.011 0.000 0.857 221 K CB 1.340 33.821 32.500 -0.032 0.000 1.123 221 K HN 0.165 nan 8.250 nan 0.000 0.433 226 E N 4.764 125.041 120.200 0.129 0.000 2.281 226 E HA 0.709 5.065 4.350 0.009 0.000 0.262 226 E C -2.557 174.093 176.600 0.082 0.000 0.933 226 E CA -2.037 54.428 56.400 0.107 0.000 0.809 226 E CB 1.476 31.227 29.700 0.085 0.000 1.242 226 E HN 0.376 nan 8.360 nan 0.000 0.418 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.130 63.100 0.050 0.000 0.800 227 P CB 0.000 31.726 31.700 0.044 0.000 0.726