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 3cji_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPIPTAPREN SLMFLSTLPD DTVPAYGNVR TPPVNYLPGE ITDLLQLARI DATA SEQUENCE PTLMAFERVP EPVPASDTYV PYVAVPTQFD DRPLISFPIT LSDPVYQNTL DATA SEQUENCE VGAISSNFAN YRGCIQITLT FCGPMMARGK FLLSYSPPNG TQPQTLSEAM DATA SEQUENCE QCTYSIWDIG LNSSWTFVVP YISPSDYRET RAITNSVYSA DGWFSLHKLT DATA SEQUENCE KITLPPDCPQ SPCILFFASA GEDYTLRLPV DCNPSYVF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 P HA 0.483 nan 4.420 nan 0.000 0.271 2 P C -0.408 176.893 177.300 0.001 0.000 1.216 2 P CA -0.439 62.662 63.100 0.001 0.000 0.771 2 P CB 0.619 32.319 31.700 0.001 0.000 0.864 3 I N 5.068 125.639 120.570 0.001 0.000 2.371 3 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 3 I C -1.647 174.471 176.117 0.002 0.000 1.028 3 I CA -2.681 58.620 61.300 0.001 0.000 1.345 3 I CB 0.197 38.198 38.000 0.002 0.000 1.407 3 I HN 0.326 nan 8.210 nan 0.000 0.501 4 P HA 0.228 nan 4.420 nan 0.000 0.271 4 P C -0.407 176.894 177.300 0.002 0.000 1.216 4 P CA -0.036 63.065 63.100 0.001 0.000 0.771 4 P CB 0.775 32.475 31.700 0.001 0.000 0.864 5 T N -1.379 113.176 114.554 0.002 0.000 2.901 5 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 5 T C -0.721 173.981 174.700 0.002 0.000 1.084 5 T CA -1.003 61.099 62.100 0.002 0.000 1.008 5 T CB 1.828 70.698 68.868 0.003 0.000 1.170 5 T HN 0.401 nan 8.240 nan 0.000 0.509 6 A N 2.474 125.296 122.820 0.003 0.000 2.943 6 A HA 0.636 4.956 4.320 -0.000 0.000 0.327 6 A C -2.473 175.113 177.584 0.003 0.000 1.141 6 A CA -1.299 50.740 52.037 0.003 0.000 0.773 6 A CB -0.319 18.682 19.000 0.002 0.000 1.143 6 A HN 0.745 nan 8.150 nan 0.000 0.463 7 P HA 0.129 nan 4.420 nan 0.000 0.265 7 P C -0.149 177.153 177.300 0.005 0.000 1.193 7 P CA 0.086 63.189 63.100 0.005 0.000 0.765 7 P CB 0.622 32.325 31.700 0.006 0.000 0.823 8 R N 2.461 122.964 120.500 0.005 0.000 2.649 8 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 8 R C 1.955 178.257 176.300 0.005 0.000 1.105 8 R CA -0.305 55.797 56.100 0.004 0.000 1.193 8 R CB 0.262 30.564 30.300 0.004 0.000 1.120 8 R HN 0.595 nan 8.270 nan 0.000 0.561 9 E N 1.306 121.508 120.200 0.004 0.000 2.160 9 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 9 E C 0.472 177.076 176.600 0.005 0.000 0.991 9 E CA 1.489 57.891 56.400 0.004 0.000 0.810 9 E CB -0.330 29.371 29.700 0.002 0.000 0.742 9 E HN 0.577 nan 8.360 nan 0.000 0.466 10 N N 1.171 119.875 118.700 0.006 0.000 2.322 10 N HA 0.011 4.751 4.740 -0.000 0.000 0.216 10 N C -0.519 175.000 175.510 0.015 0.000 1.144 10 N CA -0.232 52.822 53.050 0.008 0.000 0.830 10 N CB -0.003 38.487 38.487 0.004 0.000 1.034 10 N HN -0.146 nan 8.380 nan 0.000 0.484 11 S N 0.695 116.404 115.700 0.014 0.000 2.568 11 S HA 0.191 4.661 4.470 -0.000 0.000 0.282 11 S C 1.264 175.878 174.600 0.025 0.000 1.338 11 S CA -0.322 57.889 58.200 0.018 0.000 1.045 11 S CB 0.363 63.571 63.200 0.014 0.000 0.873 11 S HN 0.468 nan 8.310 nan 0.000 0.516 12 L N -1.794 119.447 121.223 0.031 0.000 5.081 12 L HA -0.207 4.133 4.340 -0.000 0.000 0.423 12 L C 0.567 177.475 176.870 0.063 0.000 1.019 12 L CA 0.384 55.247 54.840 0.039 0.000 1.223 12 L CB -1.502 40.574 42.059 0.028 0.000 1.940 12 L HN 0.681 nan 8.230 nan 0.000 0.675 13 M N 0.888 120.526 119.600 0.063 0.000 2.245 13 M HA 0.234 4.714 4.480 -0.000 0.000 0.344 13 M C -0.183 176.208 176.300 0.153 0.000 1.170 13 M CA 0.251 55.599 55.300 0.081 0.000 1.135 13 M CB 0.704 33.328 32.600 0.039 0.000 1.574 13 M HN 0.153 nan 8.290 nan 0.000 0.452 14 F N 6.754 126.702 119.950 -0.004 0.000 2.361 14 F HA 0.487 5.013 4.527 -0.000 0.000 0.364 14 F C -1.781 174.016 175.800 -0.006 0.000 1.117 14 F CA -1.005 56.992 58.000 -0.004 0.000 1.071 14 F CB 0.750 39.747 39.000 -0.004 0.000 1.188 14 F HN 0.492 nan 8.300 nan 0.000 0.464 15 L N 6.920 127.969 121.223 -0.289 0.000 2.276 15 L HA 0.201 4.541 4.340 -0.000 0.000 0.286 15 L C 1.213 177.754 176.870 -0.548 0.000 1.024 15 L CA -0.343 54.262 54.840 -0.391 0.000 0.826 15 L CB 1.909 43.878 42.059 -0.150 0.000 1.211 15 L HN 0.904 nan 8.230 nan 0.000 0.422 16 S N 0.519 115.790 115.700 -0.715 0.000 2.440 16 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 16 S C 1.213 175.706 174.600 -0.177 0.000 1.010 16 S CA 1.431 59.344 58.200 -0.479 0.000 0.972 16 S CB -0.451 62.536 63.200 -0.355 0.000 0.774 16 S HN 0.795 nan 8.310 nan 0.000 0.501 17 T N -1.135 113.328 114.554 -0.151 0.000 3.129 17 T HA 0.436 4.786 4.350 -0.000 0.000 0.267 17 T C 0.159 174.829 174.700 -0.050 0.000 1.018 17 T CA -0.659 61.394 62.100 -0.078 0.000 0.903 17 T CB -0.385 68.438 68.868 -0.076 0.000 1.067 17 T HN 0.257 nan 8.240 nan 0.000 0.549 18 L N 4.569 125.763 121.223 -0.047 0.000 2.601 18 L HA 0.223 4.563 4.340 -0.000 0.000 0.277 18 L C -1.802 175.069 176.870 0.000 0.000 1.219 18 L CA -1.023 53.807 54.840 -0.017 0.000 0.915 18 L CB 0.123 42.187 42.059 0.009 0.000 1.160 18 L HN 0.037 nan 8.230 nan 0.000 0.494 19 P HA 0.202 nan 4.420 nan 0.000 0.220 19 P C -1.149 176.156 177.300 0.010 0.000 1.806 19 P CA 0.015 63.116 63.100 0.003 0.000 0.976 19 P CB 0.194 31.893 31.700 -0.002 0.000 1.952 20 D N -0.111 120.300 120.400 0.018 0.000 2.671 20 D HA 0.228 4.868 4.640 -0.000 0.000 0.273 20 D C -1.012 175.305 176.300 0.028 0.000 1.264 20 D CA -0.338 53.674 54.000 0.021 0.000 0.788 20 D CB 1.864 42.676 40.800 0.021 0.000 1.324 20 D HN -0.102 nan 8.370 nan 0.000 0.424 21 D N -0.314 120.101 120.400 0.026 0.000 2.466 21 D HA 0.429 5.069 4.640 -0.000 0.000 0.262 21 D C -0.115 176.203 176.300 0.031 0.000 1.177 21 D CA -0.084 53.933 54.000 0.028 0.000 1.035 21 D CB 1.388 42.200 40.800 0.021 0.000 1.105 21 D HN 0.191 nan 8.370 nan 0.000 0.551 22 T N -1.095 113.476 114.554 0.028 0.000 2.888 22 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 22 T C -0.798 173.913 174.700 0.017 0.000 1.063 22 T CA -0.651 61.464 62.100 0.024 0.000 1.010 22 T CB 1.570 70.451 68.868 0.022 0.000 1.214 22 T HN 0.083 nan 8.240 nan 0.000 0.533 23 V N 3.415 123.337 119.914 0.012 0.000 2.740 23 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 23 V C -2.001 174.103 176.094 0.017 0.000 1.054 23 V CA -1.109 61.199 62.300 0.013 0.000 1.106 23 V CB 0.539 32.367 31.823 0.009 0.000 0.957 23 V HN 0.828 nan 8.190 nan 0.000 0.486 24 P HA 0.466 nan 4.420 nan 0.000 0.285 24 P C -0.174 177.153 177.300 0.045 0.000 1.259 24 P CA -0.278 62.842 63.100 0.034 0.000 0.794 24 P CB 1.640 33.357 31.700 0.029 0.000 0.940 25 A N 1.965 124.826 122.820 0.068 0.000 2.229 25 A HA 0.124 4.443 4.320 -0.000 0.000 0.211 25 A C 0.243 177.940 177.584 0.189 0.000 1.193 25 A CA 0.369 52.459 52.037 0.089 0.000 0.879 25 A CB -0.255 18.777 19.000 0.053 0.000 0.911 25 A HN 0.599 nan 8.150 nan 0.000 0.492 26 Y N -0.024 120.273 120.300 -0.004 0.000 2.529 26 Y HA 0.454 5.004 4.550 -0.000 0.000 0.319 26 Y C 0.684 176.584 175.900 -0.001 0.000 1.063 26 Y CA -0.704 57.395 58.100 -0.003 0.000 1.178 26 Y CB 0.114 38.572 38.460 -0.003 0.000 1.123 26 Y HN 0.255 nan 8.280 nan 0.000 0.625 27 G N 0.820 109.610 108.800 -0.016 0.000 2.535 27 G HA2 0.125 4.085 3.960 -0.000 0.000 0.282 27 G HA3 0.125 4.085 3.960 -0.000 0.000 0.282 27 G C 0.023 174.853 174.900 -0.116 0.000 1.350 27 G CA 0.015 45.087 45.100 -0.047 0.000 1.039 27 G HN 0.656 nan 8.290 nan 0.000 0.509 28 N N -2.608 116.049 118.700 -0.071 0.000 2.776 28 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 28 N C -0.532 174.927 175.510 -0.085 0.000 1.111 28 N CA 0.764 53.770 53.050 -0.074 0.000 0.711 28 N CB -1.183 37.252 38.487 -0.087 0.000 1.065 28 N HN 0.364 nan 8.380 nan 0.000 0.556 29 V N 1.646 121.521 119.914 -0.065 0.000 2.370 29 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 29 V C 0.592 176.677 176.094 -0.016 0.000 1.029 29 V CA -0.646 61.626 62.300 -0.047 0.000 0.870 29 V CB 1.536 33.348 31.823 -0.018 0.000 0.984 29 V HN 0.105 nan 8.190 nan 0.000 0.451 30 R N 2.841 123.334 120.500 -0.013 0.000 2.428 30 R HA 0.598 4.938 4.340 -0.000 0.000 0.294 30 R C 0.138 176.445 176.300 0.011 0.000 1.000 30 R CA -0.349 55.751 56.100 -0.001 0.000 0.960 30 R CB 1.764 32.062 30.300 -0.004 0.000 1.076 30 R HN 0.859 nan 8.270 nan 0.000 0.475 31 T N -0.905 113.660 114.554 0.018 0.000 2.940 31 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 31 T C -2.123 172.597 174.700 0.034 0.000 1.033 31 T CA -1.769 60.348 62.100 0.028 0.000 1.033 31 T CB 1.477 70.365 68.868 0.032 0.000 1.079 31 T HN 0.320 nan 8.240 nan 0.000 0.496 32 P HA 0.262 nan 4.420 nan 0.000 0.268 32 P C -2.324 175.025 177.300 0.080 0.000 1.204 32 P CA -0.930 62.203 63.100 0.055 0.000 0.768 32 P CB -0.485 31.248 31.700 0.056 0.000 0.842 33 P HA -0.012 nan 4.420 nan 0.000 0.269 33 P C 0.419 177.821 177.300 0.169 0.000 1.209 33 P CA -0.059 63.100 63.100 0.098 0.000 0.776 33 P CB 0.658 32.409 31.700 0.086 0.000 0.876 34 V N -1.847 118.113 119.914 0.077 0.000 3.085 34 V HA 0.199 4.319 4.120 -0.000 0.000 0.345 34 V C 1.241 177.231 176.094 -0.174 0.000 1.397 34 V CA -0.192 62.078 62.300 -0.051 0.000 1.165 34 V CB -0.635 31.134 31.823 -0.091 0.000 1.153 34 V HN 0.305 nan 8.190 nan 0.000 0.495 35 N N 1.879 120.564 118.700 -0.025 0.000 2.309 35 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 35 N C 1.729 177.208 175.510 -0.051 0.000 1.018 35 N CA 2.112 55.144 53.050 -0.031 0.000 0.876 35 N CB -0.309 38.197 38.487 0.030 0.000 0.972 35 N HN 0.930 nan 8.380 nan 0.000 0.434 36 Y N 0.267 120.567 120.300 -0.000 0.000 2.421 36 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 36 Y C 0.900 176.800 175.900 -0.000 0.000 1.136 36 Y CA 0.168 58.268 58.100 -0.000 0.000 1.255 36 Y CB -0.419 38.041 38.460 0.000 0.000 0.991 36 Y HN -0.094 nan 8.280 nan 0.000 0.552 37 L N 4.964 125.646 121.223 -0.902 0.000 2.278 37 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 37 L C -1.921 174.791 176.870 -0.262 0.000 1.072 37 L CA -1.852 52.606 54.840 -0.637 0.000 0.819 37 L CB 0.832 42.441 42.059 -0.749 0.000 1.176 37 L HN 0.201 nan 8.230 nan 0.000 0.435 38 P HA 0.338 nan 4.420 nan 0.000 0.281 38 P C 0.235 177.493 177.300 -0.070 0.000 1.281 38 P CA -0.127 62.926 63.100 -0.079 0.000 0.811 38 P CB 1.352 33.029 31.700 -0.039 0.000 1.154 39 G N -0.803 107.967 108.800 -0.050 0.000 2.137 39 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 39 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 39 G C 0.120 174.994 174.900 -0.044 0.000 1.002 39 G CA 0.345 45.420 45.100 -0.041 0.000 0.702 39 G HN 0.834 nan 8.290 nan 0.000 0.515 40 E N -0.213 119.956 120.200 -0.052 0.000 2.414 40 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 40 E C 0.446 177.026 176.600 -0.033 0.000 1.000 40 E CA -0.253 56.119 56.400 -0.047 0.000 0.914 40 E CB 0.240 29.909 29.700 -0.051 0.000 0.948 40 E HN 0.394 nan 8.360 nan 0.000 0.444 41 I N 4.178 124.732 120.570 -0.027 0.000 2.378 41 I HA 0.117 4.286 4.170 -0.000 0.000 0.291 41 I C 0.819 176.927 176.117 -0.015 0.000 0.992 41 I CA -0.347 60.941 61.300 -0.020 0.000 1.154 41 I CB 1.912 39.903 38.000 -0.015 0.000 1.315 41 I HN 0.614 nan 8.210 nan 0.000 0.448 42 T N 2.343 116.889 114.554 -0.014 0.000 3.033 42 T HA 0.054 4.404 4.350 -0.000 0.000 0.248 42 T C 0.139 174.836 174.700 -0.005 0.000 1.040 42 T CA 0.659 62.753 62.100 -0.011 0.000 1.133 42 T CB 0.098 68.957 68.868 -0.014 0.000 0.895 42 T HN 0.575 nan 8.240 nan 0.000 0.465 43 D N 0.071 120.467 120.400 -0.007 0.000 2.934 43 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 43 D C 0.671 176.969 176.300 -0.005 0.000 1.204 43 D CA -0.411 53.585 54.000 -0.005 0.000 0.873 43 D CB 1.776 42.566 40.800 -0.016 0.000 1.645 43 D HN -0.010 nan 8.370 nan 0.000 0.502 44 L N 2.807 124.034 121.223 0.007 0.000 2.353 44 L HA -0.062 4.278 4.340 -0.000 0.000 0.220 44 L C 2.267 179.131 176.870 -0.009 0.000 1.133 44 L CA 0.476 55.323 54.840 0.012 0.000 0.798 44 L CB -0.095 41.997 42.059 0.056 0.000 0.922 44 L HN 0.433 nan 8.230 nan 0.000 0.445 45 L N -0.551 120.657 121.223 -0.025 0.000 2.191 45 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 45 L C 2.571 179.429 176.870 -0.019 0.000 1.103 45 L CA 1.054 55.885 54.840 -0.017 0.000 0.769 45 L CB -0.361 41.689 42.059 -0.016 0.000 0.908 45 L HN 0.405 nan 8.230 nan 0.000 0.438 46 Q N -0.490 119.297 119.800 -0.022 0.000 2.226 46 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 46 Q C 2.038 178.020 176.000 -0.030 0.000 0.975 46 Q CA 1.143 56.931 55.803 -0.026 0.000 0.866 46 Q CB -0.014 28.710 28.738 -0.024 0.000 0.915 46 Q HN 0.405 nan 8.270 nan 0.000 0.440 47 L N -0.520 120.688 121.223 -0.025 0.000 2.249 47 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 47 L C 2.178 179.025 176.870 -0.038 0.000 1.090 47 L CA 1.078 55.902 54.840 -0.027 0.000 0.802 47 L CB -0.553 41.496 42.059 -0.017 0.000 0.947 47 L HN 0.065 nan 8.230 nan 0.000 0.453 48 A N -0.432 122.365 122.820 -0.040 0.000 2.070 48 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 48 A C 2.360 179.878 177.584 -0.111 0.000 1.159 48 A CA 1.223 53.217 52.037 -0.072 0.000 0.656 48 A CB -0.459 18.509 19.000 -0.052 0.000 0.800 48 A HN 0.340 nan 8.150 nan 0.000 0.453 49 R N -0.783 119.667 120.500 -0.083 0.000 2.275 49 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 49 R C -0.236 176.010 176.300 -0.090 0.000 0.989 49 R CA 0.096 56.139 56.100 -0.095 0.000 1.016 49 R CB -0.100 30.157 30.300 -0.070 0.000 0.918 49 R HN 0.452 nan 8.270 nan 0.000 0.473 50 I N 4.086 124.613 120.570 -0.072 0.000 2.379 50 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 50 I C -1.966 174.119 176.117 -0.053 0.000 1.063 50 I CA -2.102 59.160 61.300 -0.064 0.000 1.351 50 I CB 0.845 38.820 38.000 -0.042 0.000 1.410 50 I HN -0.204 nan 8.210 nan 0.000 0.505 51 P HA 0.095 nan 4.420 nan 0.000 0.271 51 P C -0.526 176.858 177.300 0.141 0.000 1.216 51 P CA -0.037 63.057 63.100 -0.010 0.000 0.771 51 P CB 0.768 32.383 31.700 -0.141 0.000 0.864 52 T N 0.108 114.789 114.554 0.212 0.000 2.906 52 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 52 T C 0.200 174.995 174.700 0.159 0.000 1.075 52 T CA -1.059 61.169 62.100 0.213 0.000 1.005 52 T CB 0.725 69.631 68.868 0.064 0.000 1.136 52 T HN 0.125 nan 8.240 nan 0.000 0.498 53 L N 1.808 123.021 121.223 -0.017 0.000 2.456 53 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 53 L C 0.823 177.567 176.870 -0.209 0.000 1.189 53 L CA -0.326 54.375 54.840 -0.231 0.000 0.846 53 L CB 0.133 42.035 42.059 -0.261 0.000 1.111 53 L HN 0.547 nan 8.230 nan 0.000 0.475 54 M N 2.076 121.507 119.600 -0.282 0.000 2.363 54 M HA 0.636 5.116 4.480 -0.000 0.000 0.280 54 M C -0.122 175.782 176.300 -0.660 0.000 1.182 54 M CA -0.381 54.628 55.300 -0.484 0.000 0.974 54 M CB 1.381 33.611 32.600 -0.617 0.000 1.452 54 M HN 0.692 nan 8.290 nan 0.000 0.507 55 A N 1.005 123.274 122.820 -0.918 0.000 2.398 55 A HA 0.821 5.140 4.320 -0.000 0.000 0.301 55 A C -1.677 175.392 177.584 -0.857 0.000 1.041 55 A CA -0.555 51.062 52.037 -0.699 0.000 0.711 55 A CB 0.782 19.592 19.000 -0.318 0.000 1.240 55 A HN 0.659 nan 8.150 nan 0.000 0.420 56 F N 0.493 120.371 119.950 -0.120 0.000 2.563 56 F HA 0.427 4.954 4.527 -0.000 0.000 0.316 56 F C 0.473 176.068 175.800 -0.341 0.000 1.076 56 F CA -0.600 57.290 58.000 -0.184 0.000 0.921 56 F CB 1.925 40.761 39.000 -0.273 0.000 1.209 56 F HN 0.575 nan 8.300 nan 0.000 0.462 57 E N 1.702 121.712 120.200 -0.317 0.000 2.366 57 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 57 E C -0.080 176.318 176.600 -0.338 0.000 1.015 57 E CA -0.396 55.588 56.400 -0.693 0.000 0.906 57 E CB 0.843 30.236 29.700 -0.511 0.000 0.979 57 E HN 0.401 nan 8.360 nan 0.000 0.443 58 R N 3.102 123.407 120.500 -0.326 0.000 2.458 58 R HA -0.002 4.338 4.340 -0.000 0.000 0.303 58 R C -0.448 175.766 176.300 -0.145 0.000 1.013 58 R CA -0.355 55.629 56.100 -0.193 0.000 1.026 58 R CB 0.291 30.499 30.300 -0.153 0.000 0.948 58 R HN 0.336 nan 8.270 nan 0.000 0.417 59 V N 8.513 128.362 119.914 -0.109 0.000 2.886 59 V HA -0.118 4.002 4.120 -0.000 0.000 0.294 59 V C -1.656 174.396 176.094 -0.070 0.000 1.219 59 V CA 0.024 62.274 62.300 -0.083 0.000 1.334 59 V CB -0.193 31.594 31.823 -0.061 0.000 0.828 59 V HN 0.904 nan 8.190 nan 0.000 0.480 60 P HA -0.145 nan 4.420 nan 0.000 0.041 60 P C 0.212 177.488 177.300 -0.041 0.000 0.590 60 P CA 1.086 64.154 63.100 -0.053 0.000 1.019 60 P CB -0.202 31.473 31.700 -0.042 0.000 1.776 61 E N 0.909 121.082 120.200 -0.045 0.000 2.406 61 E HA 0.110 4.460 4.350 -0.000 0.000 0.299 61 E C -2.839 173.741 176.600 -0.034 0.000 1.073 61 E CA -1.091 55.291 56.400 -0.030 0.000 0.681 61 E CB 0.385 30.073 29.700 -0.021 0.000 1.217 61 E HN 0.090 nan 8.360 nan 0.000 0.413 62 P HA 0.192 nan 4.420 nan 0.000 0.274 62 P C -0.405 176.884 177.300 -0.018 0.000 1.256 62 P CA -0.564 62.512 63.100 -0.039 0.000 0.795 62 P CB 0.928 32.602 31.700 -0.043 0.000 1.038 63 V N 2.219 122.125 119.914 -0.012 0.000 2.644 63 V HA 0.221 4.341 4.120 -0.000 0.000 0.295 63 V C -1.585 174.511 176.094 0.003 0.000 1.053 63 V CA -2.137 60.164 62.300 0.002 0.000 0.987 63 V CB 1.039 32.868 31.823 0.010 0.000 1.006 63 V HN 0.492 nan 8.190 nan 0.000 0.472 64 P HA -0.032 nan 4.420 nan 0.000 0.231 64 P C -0.221 177.085 177.300 0.010 0.000 1.154 64 P CA 1.061 64.165 63.100 0.007 0.000 0.762 64 P CB -0.092 31.613 31.700 0.008 0.000 0.790 65 A N 0.051 122.878 122.820 0.012 0.000 2.260 65 A HA 0.439 4.759 4.320 -0.000 0.000 0.312 65 A C 0.650 178.246 177.584 0.020 0.000 1.321 65 A CA -0.389 51.658 52.037 0.016 0.000 0.928 65 A CB -0.127 18.884 19.000 0.018 0.000 1.158 65 A HN 0.171 nan 8.150 nan 0.000 0.542 66 S N 2.183 117.896 115.700 0.022 0.000 2.549 66 S HA 0.172 4.642 4.470 -0.000 0.000 0.278 66 S C 0.256 174.885 174.600 0.047 0.000 1.344 66 S CA 0.713 58.931 58.200 0.030 0.000 1.025 66 S CB 0.052 63.269 63.200 0.027 0.000 0.851 66 S HN 1.201 nan 8.310 nan 0.000 0.530 67 D N -0.139 120.305 120.400 0.075 0.000 2.848 67 D HA -0.141 4.499 4.640 -0.000 0.000 0.245 67 D C -0.638 175.762 176.300 0.166 0.000 1.122 67 D CA 1.039 55.123 54.000 0.141 0.000 0.769 67 D CB -1.604 39.244 40.800 0.080 0.000 1.025 67 D HN 0.696 nan 8.370 nan 0.000 0.423 68 T N 2.483 117.096 114.554 0.098 0.000 3.781 68 T HA 0.191 4.541 4.350 -0.000 0.000 0.286 68 T C -0.315 174.326 174.700 -0.099 0.000 1.277 68 T CA -0.004 62.098 62.100 0.003 0.000 1.136 68 T CB -0.222 68.612 68.868 -0.056 0.000 1.202 68 T HN 0.175 nan 8.240 nan 0.000 0.884 69 Y N 0.890 121.137 120.300 -0.088 0.000 2.377 69 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 69 Y C 0.130 175.925 175.900 -0.174 0.000 1.011 69 Y CA -0.916 57.108 58.100 -0.127 0.000 1.093 69 Y CB 1.425 39.804 38.460 -0.135 0.000 1.201 69 Y HN 0.162 nan 8.280 nan 0.000 0.455 70 V N 5.516 125.340 119.914 -0.150 0.000 2.864 70 V HA 0.403 4.523 4.120 -0.000 0.000 0.314 70 V C -1.873 174.038 176.094 -0.305 0.000 1.073 70 V CA -1.996 60.101 62.300 -0.338 0.000 0.956 70 V CB 2.655 34.062 31.823 -0.693 0.000 1.023 70 V HN 0.641 nan 8.190 nan 0.000 0.435 71 P HA 0.106 nan 4.420 nan 0.000 0.257 71 P C -0.764 176.598 177.300 0.105 0.000 1.281 71 P CA 0.489 63.510 63.100 -0.131 0.000 0.826 71 P CB -0.090 31.560 31.700 -0.083 0.000 1.237 72 Y N -3.064 117.352 120.300 0.193 0.000 2.705 72 Y HA 0.734 5.284 4.550 -0.000 0.000 0.332 72 Y C -1.068 174.906 175.900 0.125 0.000 1.157 72 Y CA -1.759 56.472 58.100 0.220 0.000 1.091 72 Y CB 0.695 39.220 38.460 0.108 0.000 1.301 72 Y HN -0.413 nan 8.280 nan 0.000 0.488 73 V N 1.497 121.622 119.914 0.351 0.000 2.577 73 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 73 V C -0.285 175.939 176.094 0.217 0.000 1.042 73 V CA -0.844 61.524 62.300 0.113 0.000 0.872 73 V CB 1.188 32.953 31.823 -0.097 0.000 0.998 73 V HN 1.081 nan 8.190 nan 0.000 0.423 74 A N 4.409 127.340 122.820 0.185 0.000 2.363 74 A HA 0.671 4.991 4.320 -0.000 0.000 0.270 74 A C -0.200 177.443 177.584 0.097 0.000 1.121 74 A CA -0.323 51.791 52.037 0.127 0.000 0.800 74 A CB 0.745 19.814 19.000 0.115 0.000 1.052 74 A HN 0.762 nan 8.150 nan 0.000 0.493 75 V N 6.168 126.151 119.914 0.116 0.000 2.372 75 V HA 0.230 4.349 4.120 -0.000 0.000 0.261 75 V C -1.694 174.462 176.094 0.104 0.000 1.055 75 V CA -1.093 61.302 62.300 0.158 0.000 0.930 75 V CB 0.485 32.483 31.823 0.291 0.000 1.031 75 V HN 0.862 nan 8.190 nan 0.000 0.479 76 P HA 0.054 nan 4.420 nan 0.000 0.272 76 P C 0.731 178.057 177.300 0.043 0.000 1.223 76 P CA 0.055 63.179 63.100 0.040 0.000 0.784 76 P CB 1.228 32.936 31.700 0.014 0.000 0.923 77 T N -0.074 114.502 114.554 0.038 0.000 2.978 77 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 77 T C 0.891 175.619 174.700 0.047 0.000 1.063 77 T CA 0.649 62.773 62.100 0.040 0.000 1.140 77 T CB -0.329 68.560 68.868 0.035 0.000 0.886 77 T HN 0.485 nan 8.240 nan 0.000 0.470 78 Q N 0.738 120.564 119.800 0.042 0.000 2.313 78 Q HA 0.166 4.506 4.340 -0.000 0.000 0.266 78 Q C -0.716 175.331 176.000 0.079 0.000 0.989 78 Q CA -0.528 55.314 55.803 0.064 0.000 0.890 78 Q CB 0.225 28.990 28.738 0.045 0.000 1.200 78 Q HN 0.429 nan 8.270 nan 0.000 0.396 79 F N 3.978 123.920 119.950 -0.014 0.000 2.518 79 F HA 0.201 4.728 4.527 -0.000 0.000 0.359 79 F C -0.522 175.268 175.800 -0.015 0.000 1.118 79 F CA 0.437 58.427 58.000 -0.017 0.000 1.287 79 F CB 0.820 39.806 39.000 -0.022 0.000 1.132 79 F HN 0.595 nan 8.300 nan 0.000 0.587 80 D N 4.208 124.161 120.400 -0.744 0.000 2.804 80 D HA 0.077 4.717 4.640 -0.000 0.000 0.209 80 D C -1.626 174.315 176.300 -0.599 0.000 1.314 80 D CA -0.497 53.248 54.000 -0.426 0.000 0.894 80 D CB 1.022 41.706 40.800 -0.194 0.000 1.615 80 D HN 0.518 nan 8.370 nan 0.000 0.571 81 D N 3.107 123.292 120.400 -0.358 0.000 2.767 81 D HA 0.150 4.790 4.640 -0.000 0.000 0.231 81 D C -0.213 176.041 176.300 -0.077 0.000 1.105 81 D CA 0.175 54.059 54.000 -0.194 0.000 1.024 81 D CB -0.177 40.635 40.800 0.019 0.000 1.123 81 D HN 0.386 nan 8.370 nan 0.000 0.470 82 R N -0.604 119.815 120.500 -0.136 0.000 2.716 82 R HA 0.556 4.896 4.340 -0.000 0.000 0.271 82 R C -3.084 172.949 176.300 -0.444 0.000 1.028 82 R CA -1.692 54.313 56.100 -0.158 0.000 0.883 82 R CB 0.530 30.745 30.300 -0.142 0.000 1.250 82 R HN -0.156 nan 8.270 nan 0.000 0.465 83 P HA -0.011 nan 4.420 nan 0.000 0.268 83 P C 0.358 177.427 177.300 -0.385 0.000 1.205 83 P CA -0.395 62.249 63.100 -0.761 0.000 0.771 83 P CB 0.776 32.147 31.700 -0.548 0.000 0.858 84 L N 3.106 124.151 121.223 -0.297 0.000 2.093 84 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 84 L C 1.132 177.899 176.870 -0.171 0.000 1.085 84 L CA 1.756 56.504 54.840 -0.153 0.000 0.755 84 L CB -0.486 41.558 42.059 -0.025 0.000 0.904 84 L HN 0.462 nan 8.230 nan 0.000 0.435 85 I N -2.210 118.250 120.570 -0.182 0.000 2.882 85 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 85 I C -1.299 174.749 176.117 -0.115 0.000 1.462 85 I CA -0.120 61.062 61.300 -0.197 0.000 1.000 85 I CB 1.902 39.654 38.000 -0.414 0.000 1.340 85 I HN 0.020 nan 8.210 nan 0.000 0.462 86 S N 5.004 120.691 115.700 -0.022 0.000 2.547 86 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 86 S C -1.306 173.422 174.600 0.213 0.000 1.150 86 S CA -0.673 57.511 58.200 -0.027 0.000 0.850 86 S CB 1.422 64.566 63.200 -0.092 0.000 1.118 86 S HN 1.071 nan 8.310 nan 0.000 0.461 87 F N -1.503 118.642 119.950 0.324 0.000 2.654 87 F HA 0.867 5.394 4.527 -0.000 0.000 0.308 87 F C -3.178 172.886 175.800 0.440 0.000 1.108 87 F CA -2.133 56.055 58.000 0.313 0.000 0.957 87 F CB 0.883 39.991 39.000 0.179 0.000 1.309 87 F HN 0.477 nan 8.300 nan 0.000 0.446 88 P HA 0.206 nan 4.420 nan 0.000 0.276 88 P C -0.333 177.252 177.300 0.475 0.000 1.244 88 P CA -0.248 63.074 63.100 0.369 0.000 0.801 88 P CB 1.497 33.340 31.700 0.239 0.000 1.006 89 I N 2.132 122.879 120.570 0.296 0.000 2.191 89 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 89 I C 0.270 176.515 176.117 0.213 0.000 1.141 89 I CA 0.380 61.878 61.300 0.330 0.000 1.430 89 I CB -1.267 36.904 38.000 0.284 0.000 1.497 89 I HN 0.194 nan 8.210 nan 0.000 0.636 90 T N 4.643 119.364 114.554 0.279 0.000 2.930 90 T HA 0.269 4.619 4.350 -0.000 0.000 0.313 90 T C 1.121 175.934 174.700 0.188 0.000 1.019 90 T CA -0.370 61.849 62.100 0.199 0.000 1.004 90 T CB 2.002 70.985 68.868 0.191 0.000 0.987 90 T HN 0.073 nan 8.240 nan 0.000 0.456 91 L N 2.663 123.880 121.223 -0.010 0.000 2.349 91 L HA -0.069 4.271 4.340 -0.000 0.000 0.220 91 L C 2.504 179.416 176.870 0.071 0.000 1.130 91 L CA 1.580 56.330 54.840 -0.151 0.000 0.791 91 L CB -0.572 41.343 42.059 -0.240 0.000 0.918 91 L HN 0.743 nan 8.230 nan 0.000 0.444 92 S N -2.920 112.860 115.700 0.133 0.000 2.593 92 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 92 S C 0.650 175.341 174.600 0.151 0.000 0.966 92 S CA -0.505 57.772 58.200 0.128 0.000 0.914 92 S CB -0.558 62.706 63.200 0.107 0.000 0.776 92 S HN 0.404 nan 8.310 nan 0.000 0.523 93 D N 3.136 123.677 120.400 0.234 0.000 2.414 93 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 93 D C -1.080 175.254 176.300 0.057 0.000 1.129 93 D CA -1.748 52.351 54.000 0.165 0.000 0.885 93 D CB 1.018 41.939 40.800 0.202 0.000 1.198 93 D HN -0.019 nan 8.370 nan 0.000 0.437 94 P HA -0.201 nan 4.420 nan 0.000 0.218 94 P C 1.477 178.646 177.300 -0.218 0.000 1.146 94 P CA 1.025 64.071 63.100 -0.090 0.000 0.813 94 P CB -0.266 31.397 31.700 -0.062 0.000 0.778 95 V N -3.940 115.759 119.914 -0.357 0.000 2.720 95 V HA -0.193 3.927 4.120 -0.000 0.000 0.256 95 V C 1.971 177.655 176.094 -0.683 0.000 1.082 95 V CA 1.387 63.286 62.300 -0.668 0.000 1.101 95 V CB -2.123 29.103 31.823 -0.995 0.000 0.693 95 V HN 0.047 nan 8.190 nan 0.000 0.479 96 Y N -0.378 119.776 120.300 -0.244 0.000 2.478 96 Y HA 0.229 4.779 4.550 -0.000 0.000 0.261 96 Y C 2.656 178.461 175.900 -0.158 0.000 1.127 96 Y CA 0.367 58.345 58.100 -0.203 0.000 1.288 96 Y CB -0.203 38.171 38.460 -0.144 0.000 1.084 96 Y HN 0.163 nan 8.280 nan 0.000 0.530 97 Q N 1.074 120.858 119.800 -0.027 0.000 2.165 97 Q HA -0.306 4.034 4.340 -0.000 0.000 0.215 97 Q C 0.610 176.568 176.000 -0.071 0.000 1.010 97 Q CA 2.342 58.114 55.803 -0.052 0.000 0.896 97 Q CB -0.306 28.368 28.738 -0.108 0.000 0.956 97 Q HN 0.594 nan 8.270 nan 0.000 0.413 98 N N -0.393 118.241 118.700 -0.110 0.000 2.238 98 N HA 0.024 4.763 4.740 -0.000 0.000 0.222 98 N C -0.771 174.689 175.510 -0.085 0.000 1.133 98 N CA 0.069 53.057 53.050 -0.104 0.000 0.854 98 N CB 0.823 39.232 38.487 -0.130 0.000 1.041 98 N HN 0.206 nan 8.380 nan 0.000 0.510 99 T N -2.608 111.908 114.554 -0.063 0.000 2.899 99 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 99 T C 1.322 176.001 174.700 -0.035 0.000 1.004 99 T CA -0.696 61.380 62.100 -0.040 0.000 1.043 99 T CB 1.298 70.160 68.868 -0.010 0.000 1.013 99 T HN -0.060 nan 8.240 nan 0.000 0.518 100 L N 1.605 122.809 121.223 -0.032 0.000 2.046 100 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 100 L C 2.843 179.687 176.870 -0.043 0.000 1.077 100 L CA 1.023 55.842 54.840 -0.034 0.000 0.747 100 L CB -0.649 41.392 42.059 -0.030 0.000 0.896 100 L HN 0.690 nan 8.230 nan 0.000 0.432 101 V N -0.522 119.344 119.914 -0.079 0.000 2.255 101 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 101 V C 2.575 178.614 176.094 -0.093 0.000 1.051 101 V CA 2.067 64.283 62.300 -0.140 0.000 1.018 101 V CB -1.845 29.812 31.823 -0.276 0.000 0.641 101 V HN 0.528 nan 8.190 nan 0.000 0.445 102 G N -0.291 108.464 108.800 -0.075 0.000 2.421 102 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 102 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 102 G C 1.761 176.665 174.900 0.005 0.000 1.171 102 G CA 1.274 46.355 45.100 -0.033 0.000 0.775 102 G HN 0.703 nan 8.290 nan 0.000 0.543 103 A N 0.788 123.606 122.820 -0.004 0.000 1.877 103 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 103 A C 2.428 180.032 177.584 0.034 0.000 1.186 103 A CA 1.426 53.461 52.037 -0.004 0.000 0.620 103 A CB -0.401 18.577 19.000 -0.036 0.000 0.822 103 A HN 0.374 nan 8.150 nan 0.000 0.443 104 I N -0.289 120.313 120.570 0.054 0.000 2.202 104 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 104 I C 2.638 178.908 176.117 0.254 0.000 1.091 104 I CA 1.473 62.856 61.300 0.139 0.000 1.368 104 I CB -0.340 37.724 38.000 0.107 0.000 1.058 104 I HN 0.222 nan 8.210 nan 0.000 0.410 105 S N 0.643 116.449 115.700 0.176 0.000 2.400 105 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 105 S C 2.085 176.826 174.600 0.235 0.000 1.025 105 S CA 1.628 59.961 58.200 0.221 0.000 0.993 105 S CB -0.394 62.880 63.200 0.123 0.000 0.808 105 S HN 0.633 nan 8.310 nan 0.000 0.478 106 S N 2.049 117.834 115.700 0.142 0.000 2.500 106 S HA 0.023 4.492 4.470 -0.000 0.000 0.239 106 S C 1.116 175.763 174.600 0.080 0.000 0.989 106 S CA 0.590 58.850 58.200 0.101 0.000 0.951 106 S CB -0.332 62.903 63.200 0.058 0.000 0.759 106 S HN 0.447 nan 8.310 nan 0.000 0.523 107 N N 0.317 119.075 118.700 0.097 0.000 2.268 107 N HA 0.306 5.046 4.740 -0.000 0.000 0.204 107 N C -1.125 174.130 175.510 -0.425 0.000 1.124 107 N CA 0.220 53.194 53.050 -0.127 0.000 0.838 107 N CB 0.211 38.589 38.487 -0.181 0.000 0.994 107 N HN 0.388 nan 8.380 nan 0.000 0.489 108 F N -1.022 118.938 119.950 0.017 0.000 2.603 108 F HA 0.465 4.992 4.527 -0.000 0.000 0.317 108 F C 1.007 176.817 175.800 0.017 0.000 1.066 108 F CA -1.010 56.994 58.000 0.007 0.000 0.941 108 F CB 1.121 40.125 39.000 0.007 0.000 1.291 108 F HN -0.233 nan 8.300 nan 0.000 0.472 109 A N 0.567 123.487 122.820 0.167 0.000 1.975 109 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 109 A C 0.365 178.020 177.584 0.118 0.000 1.170 109 A CA 0.828 52.924 52.037 0.098 0.000 0.656 109 A CB -0.301 18.716 19.000 0.028 0.000 0.821 109 A HN 0.644 nan 8.150 nan 0.000 0.449 110 N N -1.640 117.124 118.700 0.107 0.000 2.405 110 N HA 0.575 5.315 4.740 -0.000 0.000 0.285 110 N C -1.192 174.404 175.510 0.144 0.000 1.262 110 N CA -0.298 52.809 53.050 0.095 0.000 0.773 110 N CB 1.540 39.986 38.487 -0.068 0.000 1.490 110 N HN 0.374 nan 8.380 nan 0.000 0.486 111 Y N -1.785 118.535 120.300 0.033 0.000 2.588 111 Y HA 0.724 5.274 4.550 -0.000 0.000 0.343 111 Y C -0.938 174.907 175.900 -0.091 0.000 1.065 111 Y CA -1.131 56.871 58.100 -0.163 0.000 1.038 111 Y CB 1.786 40.106 38.460 -0.233 0.000 1.297 111 Y HN 0.566 nan 8.280 nan 0.000 0.467 112 R N 2.073 122.358 120.500 -0.360 0.000 2.626 112 R HA 0.659 4.999 4.340 -0.000 0.000 0.274 112 R C -0.605 175.302 176.300 -0.656 0.000 1.031 112 R CA -0.041 55.611 56.100 -0.747 0.000 0.898 112 R CB 1.908 31.787 30.300 -0.703 0.000 1.222 112 R HN 1.745 nan 8.270 nan 0.000 0.455 113 G N 1.340 109.572 108.800 -0.946 0.000 2.498 113 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.651 113 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.651 113 G C -1.042 173.995 174.900 0.229 0.000 1.284 113 G CA -0.543 44.398 45.100 -0.265 0.000 0.950 113 G HN 0.778 nan 8.290 nan 0.000 0.511 114 C N 0.296 119.728 119.300 0.220 0.000 2.466 114 C HA 0.726 5.186 4.460 -0.000 0.000 0.379 114 C C 0.850 175.923 174.990 0.138 0.000 1.251 114 C CA -0.729 58.409 59.018 0.200 0.000 2.263 114 C CB 0.243 28.028 27.740 0.075 0.000 2.511 114 C HN 0.592 nan 8.230 nan 0.000 0.573 115 I N 2.086 122.679 120.570 0.038 0.000 2.525 115 I HA 0.434 4.604 4.170 -0.000 0.000 0.301 115 I C -0.029 176.049 176.117 -0.065 0.000 0.992 115 I CA 0.048 61.270 61.300 -0.130 0.000 1.162 115 I CB 1.458 39.374 38.000 -0.140 0.000 1.332 115 I HN 0.752 nan 8.210 nan 0.000 0.458 116 Q N 5.204 124.947 119.800 -0.095 0.000 2.330 116 Q HA 0.500 4.840 4.340 -0.000 0.000 0.269 116 Q C -1.622 174.380 176.000 0.003 0.000 1.022 116 Q CA -0.649 55.132 55.803 -0.037 0.000 0.796 116 Q CB 2.035 30.720 28.738 -0.088 0.000 1.271 116 Q HN 0.399 nan 8.270 nan 0.000 0.450 117 I N 3.452 124.057 120.570 0.060 0.000 2.354 117 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 117 I C -0.285 175.838 176.117 0.010 0.000 0.989 117 I CA -0.346 60.972 61.300 0.029 0.000 1.188 117 I CB 1.376 39.281 38.000 -0.158 0.000 1.342 117 I HN 0.617 nan 8.210 nan 0.000 0.457 118 T N 7.347 121.916 114.554 0.024 0.000 2.792 118 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 118 T C 0.022 174.726 174.700 0.008 0.000 0.990 118 T CA -0.504 61.577 62.100 -0.032 0.000 0.960 118 T CB 1.556 70.360 68.868 -0.106 0.000 0.939 118 T HN 0.251 nan 8.240 nan 0.000 0.439 119 L N 2.809 123.929 121.223 -0.171 0.000 2.329 119 L HA 0.647 4.987 4.340 -0.000 0.000 0.279 119 L C 0.012 176.857 176.870 -0.043 0.000 1.014 119 L CA -0.836 53.858 54.840 -0.244 0.000 0.814 119 L CB 1.854 43.609 42.059 -0.507 0.000 1.257 119 L HN 0.571 nan 8.230 nan 0.000 0.424 120 T N 2.259 116.943 114.554 0.217 0.000 2.840 120 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 120 T C -0.690 174.273 174.700 0.438 0.000 0.991 120 T CA -0.333 61.981 62.100 0.358 0.000 0.964 120 T CB 1.086 70.181 68.868 0.378 0.000 0.954 120 T HN 0.261 nan 8.240 nan 0.000 0.438 121 F N 2.604 122.808 119.950 0.424 0.000 2.467 121 F HA 0.324 4.851 4.527 -0.000 0.000 0.362 121 F C 0.612 176.508 175.800 0.160 0.000 1.090 121 F CA -0.384 57.773 58.000 0.261 0.000 1.202 121 F CB 0.377 39.484 39.000 0.178 0.000 1.113 121 F HN 0.572 nan 8.300 nan 0.000 0.541 122 C N 5.718 124.748 119.300 -0.451 0.000 2.742 122 C HA 0.400 4.860 4.460 -0.000 0.000 0.283 122 C C 1.240 175.943 174.990 -0.477 0.000 1.451 122 C CA -0.359 58.471 59.018 -0.314 0.000 1.785 122 C CB -1.333 26.295 27.740 -0.186 0.000 2.664 122 C HN 1.022 nan 8.230 nan 0.000 0.544 123 G N 1.971 110.183 108.800 -0.980 0.000 2.525 123 G HA2 0.531 4.491 3.960 -0.000 0.000 0.287 123 G HA3 0.531 4.491 3.960 -0.000 0.000 0.287 123 G C -2.264 172.616 174.900 -0.034 0.000 1.350 123 G CA -0.425 44.364 45.100 -0.519 0.000 1.039 123 G HN 0.216 nan 8.290 nan 0.000 0.513 124 P HA 0.091 nan 4.420 nan 0.000 0.274 124 P C 0.713 178.127 177.300 0.190 0.000 1.237 124 P CA -0.382 62.786 63.100 0.112 0.000 0.793 124 P CB 1.314 33.060 31.700 0.076 0.000 0.977 125 M N 1.342 121.020 119.600 0.131 0.000 2.374 125 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 125 M C 1.271 177.621 176.300 0.084 0.000 1.067 125 M CA 1.557 56.929 55.300 0.120 0.000 1.103 125 M CB -0.233 32.418 32.600 0.085 0.000 1.402 125 M HN 0.129 nan 8.290 nan 0.000 0.444 126 M N 0.438 120.081 119.600 0.072 0.000 2.557 126 M HA 0.155 4.635 4.480 -0.000 0.000 0.259 126 M C 0.938 177.262 176.300 0.039 0.000 1.086 126 M CA 0.304 55.630 55.300 0.045 0.000 1.096 126 M CB -1.542 31.081 32.600 0.037 0.000 1.424 126 M HN 0.276 nan 8.290 nan 0.000 0.488 127 A N 1.638 124.504 122.820 0.078 0.000 2.386 127 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 127 A C 0.423 177.966 177.584 -0.067 0.000 1.082 127 A CA -0.102 51.970 52.037 0.059 0.000 0.789 127 A CB 0.638 19.773 19.000 0.226 0.000 1.025 127 A HN 0.305 nan 8.150 nan 0.000 0.490 128 R N -0.406 120.028 120.500 -0.110 0.000 2.808 128 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 128 R C -0.210 175.948 176.300 -0.236 0.000 0.995 128 R CA 0.058 56.044 56.100 -0.189 0.000 0.917 128 R CB 1.928 32.153 30.300 -0.126 0.000 1.217 128 R HN 1.650 nan 8.270 nan 0.000 0.471 129 G N 0.739 109.351 108.800 -0.313 0.000 2.339 129 G HA2 0.252 4.212 3.960 -0.000 0.000 0.302 129 G HA3 0.252 4.212 3.960 -0.000 0.000 0.302 129 G C -1.796 172.813 174.900 -0.486 0.000 1.425 129 G CA -0.869 44.001 45.100 -0.384 0.000 0.899 129 G HN 0.288 nan 8.290 nan 0.000 0.619 130 K N -0.535 119.509 120.400 -0.593 0.000 2.469 130 K HA 0.724 5.044 4.320 -0.000 0.000 0.254 130 K C -1.595 174.585 176.600 -0.700 0.000 0.939 130 K CA -0.647 55.341 56.287 -0.498 0.000 0.812 130 K CB 2.405 34.740 32.500 -0.274 0.000 1.301 130 K HN 0.311 nan 8.250 nan 0.000 0.433 131 F N 1.226 121.100 119.950 -0.128 0.000 2.577 131 F HA 0.530 5.057 4.527 -0.000 0.000 0.318 131 F C -0.580 175.262 175.800 0.070 0.000 1.065 131 F CA -1.028 56.981 58.000 0.014 0.000 0.929 131 F CB 1.520 40.598 39.000 0.130 0.000 1.237 131 F HN 0.204 nan 8.300 nan 0.000 0.468 132 L N 4.209 125.593 121.223 0.268 0.000 2.316 132 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 132 L C -1.486 175.493 176.870 0.182 0.000 1.006 132 L CA -0.422 54.533 54.840 0.193 0.000 0.836 132 L CB 0.668 42.743 42.059 0.028 0.000 1.221 132 L HN 0.467 nan 8.230 nan 0.000 0.418 133 L N 4.193 125.538 121.223 0.204 0.000 2.289 133 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 133 L C 0.026 176.873 176.870 -0.037 0.000 1.049 133 L CA -0.413 54.395 54.840 -0.054 0.000 0.804 133 L CB 1.464 43.533 42.059 0.016 0.000 1.195 133 L HN 0.671 nan 8.230 nan 0.000 0.428 134 S N 1.797 117.287 115.700 -0.351 0.000 2.564 134 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 134 S C -1.412 173.189 174.600 0.002 0.000 1.124 134 S CA -0.755 57.458 58.200 0.022 0.000 0.869 134 S CB 2.257 65.484 63.200 0.045 0.000 1.105 134 S HN 0.522 nan 8.310 nan 0.000 0.472 135 Y N 1.500 121.964 120.300 0.273 0.000 2.361 135 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 135 Y C -0.686 175.373 175.900 0.265 0.000 0.965 135 Y CA -0.703 57.589 58.100 0.320 0.000 1.091 135 Y CB 1.927 40.718 38.460 0.552 0.000 1.182 135 Y HN 0.917 nan 8.280 nan 0.000 0.450 136 S N 8.404 123.848 115.700 -0.428 0.000 2.478 136 S HA 0.697 5.167 4.470 -0.000 0.000 0.312 136 S C -2.921 171.303 174.600 -0.626 0.000 1.094 136 S CA -1.751 56.215 58.200 -0.389 0.000 1.081 136 S CB 1.174 64.404 63.200 0.051 0.000 1.007 136 S HN 0.544 nan 8.310 nan 0.000 0.475 137 P HA 0.289 nan 4.420 nan 0.000 0.274 137 P C -2.581 174.630 177.300 -0.149 0.000 1.260 137 P CA -1.216 61.697 63.100 -0.312 0.000 0.793 137 P CB -0.273 31.342 31.700 -0.141 0.000 1.048 138 P HA -0.035 nan 4.420 nan 0.000 0.265 138 P C -0.519 176.819 177.300 0.064 0.000 1.187 138 P CA 0.888 63.898 63.100 -0.150 0.000 0.766 138 P CB 0.271 31.872 31.700 -0.165 0.000 0.820 139 N N 0.330 119.183 118.700 0.254 0.000 2.732 139 N HA 0.307 5.047 4.740 -0.000 0.000 0.259 139 N C 1.278 176.933 175.510 0.243 0.000 1.402 139 N CA -0.366 52.818 53.050 0.223 0.000 0.829 139 N CB 1.256 39.880 38.487 0.229 0.000 1.495 139 N HN 0.297 nan 8.380 nan 0.000 0.511 140 G N -0.519 108.361 108.800 0.134 0.000 2.422 140 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 140 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 140 G C 0.028 174.994 174.900 0.110 0.000 1.146 140 G CA 1.073 46.239 45.100 0.110 0.000 0.769 140 G HN 0.511 nan 8.290 nan 0.000 0.547 141 T N -0.311 114.278 114.554 0.057 0.000 2.863 141 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 141 T C -0.539 174.027 174.700 -0.224 0.000 1.009 141 T CA -0.519 61.551 62.100 -0.050 0.000 0.989 141 T CB 2.420 71.250 68.868 -0.063 0.000 1.004 141 T HN 0.217 nan 8.240 nan 0.000 0.455 142 Q N 3.904 123.385 119.800 -0.531 0.000 2.313 142 Q HA 0.195 4.535 4.340 -0.000 0.000 0.266 142 Q C -2.121 173.537 176.000 -0.571 0.000 0.989 142 Q CA -1.536 53.596 55.803 -1.119 0.000 0.890 142 Q CB 0.548 28.415 28.738 -1.452 0.000 1.200 142 Q HN 0.284 nan 8.270 nan 0.000 0.396 143 P HA -0.018 nan 4.420 nan 0.000 0.271 143 P C -0.709 176.474 177.300 -0.195 0.000 1.218 143 P CA 0.135 63.103 63.100 -0.219 0.000 0.780 143 P CB 1.276 32.898 31.700 -0.131 0.000 0.901 144 Q N -0.180 119.552 119.800 -0.113 0.000 2.445 144 Q HA 0.098 4.438 4.340 -0.000 0.000 0.257 144 Q C 0.569 176.613 176.000 0.074 0.000 0.806 144 Q CA 0.672 56.439 55.803 -0.059 0.000 0.987 144 Q CB -0.115 28.566 28.738 -0.094 0.000 1.248 144 Q HN 0.432 nan 8.270 nan 0.000 0.542 145 T N 2.859 117.411 114.554 -0.003 0.000 2.918 145 T HA 0.083 4.433 4.350 -0.000 0.000 0.302 145 T C 1.383 175.974 174.700 -0.182 0.000 1.045 145 T CA -0.069 62.015 62.100 -0.027 0.000 1.114 145 T CB 0.523 69.358 68.868 -0.054 0.000 0.965 145 T HN 0.073 nan 8.240 nan 0.000 0.540 146 L N 3.062 124.124 121.223 -0.267 0.000 2.083 146 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 146 L C 2.482 179.145 176.870 -0.345 0.000 1.083 146 L CA 2.011 56.549 54.840 -0.504 0.000 0.752 146 L CB -1.114 40.767 42.059 -0.298 0.000 0.899 146 L HN 0.742 nan 8.230 nan 0.000 0.433 147 S N -0.448 115.132 115.700 -0.201 0.000 2.399 147 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 147 S C 1.679 176.190 174.600 -0.148 0.000 1.022 147 S CA 1.539 59.650 58.200 -0.149 0.000 0.983 147 S CB -0.016 63.131 63.200 -0.088 0.000 0.803 147 S HN 0.596 nan 8.310 nan 0.000 0.480 148 E N 0.634 120.743 120.200 -0.151 0.000 2.060 148 E HA 0.106 4.456 4.350 -0.000 0.000 0.189 148 E C 2.500 179.014 176.600 -0.143 0.000 0.974 148 E CA 0.762 57.091 56.400 -0.119 0.000 0.808 148 E CB -0.336 29.306 29.700 -0.097 0.000 0.768 148 E HN 0.577 nan 8.360 nan 0.000 0.453 149 A N 2.213 124.900 122.820 -0.222 0.000 1.908 149 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 149 A C 2.169 179.591 177.584 -0.270 0.000 1.181 149 A CA 1.376 53.273 52.037 -0.232 0.000 0.627 149 A CB -0.538 18.230 19.000 -0.387 0.000 0.818 149 A HN 0.234 nan 8.150 nan 0.000 0.445 150 M N -0.258 119.093 119.600 -0.415 0.000 2.446 150 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 150 M C 1.297 177.488 176.300 -0.181 0.000 1.066 150 M CA 1.671 56.603 55.300 -0.613 0.000 1.087 150 M CB -0.742 31.557 32.600 -0.501 0.000 1.406 150 M HN 0.571 nan 8.290 nan 0.000 0.459 151 Q N -0.754 119.008 119.800 -0.064 0.000 2.360 151 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 151 Q C 0.695 176.751 176.000 0.094 0.000 0.915 151 Q CA -0.150 55.676 55.803 0.039 0.000 0.943 151 Q CB 0.554 29.293 28.738 0.002 0.000 1.064 151 Q HN 0.525 nan 8.270 nan 0.000 0.511 152 C N -0.364 119.006 119.300 0.116 0.000 2.566 152 C HA 0.353 4.813 4.460 -0.000 0.000 0.401 152 C C 0.859 176.014 174.990 0.276 0.000 2.232 152 C CA -0.782 58.318 59.018 0.136 0.000 1.808 152 C CB 0.945 28.726 27.740 0.069 0.000 2.068 152 C HN 0.134 nan 8.230 nan 0.000 0.441 153 T N 1.372 116.092 114.554 0.277 0.000 2.814 153 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 153 T C -0.793 174.223 174.700 0.527 0.000 0.956 153 T CA 0.660 62.969 62.100 0.348 0.000 1.123 153 T CB -0.468 68.647 68.868 0.412 0.000 0.902 153 T HN 0.669 nan 8.240 nan 0.000 0.528 154 Y N 0.296 120.781 120.300 0.308 0.000 2.656 154 Y HA 0.701 5.251 4.550 -0.000 0.000 0.334 154 Y C -0.885 175.233 175.900 0.364 0.000 1.179 154 Y CA -1.441 56.891 58.100 0.387 0.000 1.050 154 Y CB 0.963 39.543 38.460 0.200 0.000 1.308 154 Y HN 0.583 nan 8.280 nan 0.000 0.456 155 S N 1.763 117.785 115.700 0.537 0.000 2.546 155 S HA 0.740 5.210 4.470 -0.000 0.000 0.274 155 S C -1.518 173.279 174.600 0.328 0.000 1.121 155 S CA -0.789 57.610 58.200 0.332 0.000 0.887 155 S CB 1.601 65.134 63.200 0.556 0.000 1.094 155 S HN 0.800 nan 8.310 nan 0.000 0.474 156 I N 2.509 123.173 120.570 0.156 0.000 2.336 156 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 156 I C -1.026 174.994 176.117 -0.162 0.000 0.991 156 I CA -0.321 61.030 61.300 0.085 0.000 1.227 156 I CB 0.986 39.050 38.000 0.106 0.000 1.366 156 I HN 0.776 nan 8.210 nan 0.000 0.466 157 W N 8.047 129.101 121.300 -0.411 0.000 2.429 157 W HA 0.382 5.042 4.660 -0.000 0.000 0.314 157 W C -0.804 175.574 176.519 -0.236 0.000 1.062 157 W CA -0.982 55.984 57.345 -0.632 0.000 1.211 157 W CB 1.029 30.087 29.460 -0.669 0.000 1.305 157 W HN 0.349 nan 8.180 nan 0.000 0.476 158 D N 5.258 125.550 120.400 -0.180 0.000 2.193 158 D HA 0.266 4.906 4.640 -0.000 0.000 0.244 158 D C -0.395 175.637 176.300 -0.446 0.000 1.064 158 D CA -0.391 53.438 54.000 -0.285 0.000 0.845 158 D CB 1.015 41.749 40.800 -0.108 0.000 1.148 158 D HN 0.122 nan 8.370 nan 0.000 0.464 159 I N 3.406 123.634 120.570 -0.570 0.000 2.441 159 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 159 I C 1.300 177.242 176.117 -0.292 0.000 1.049 159 I CA 0.233 61.174 61.300 -0.598 0.000 1.381 159 I CB 0.329 37.819 38.000 -0.851 0.000 1.409 159 I HN 0.597 nan 8.210 nan 0.000 0.523 160 G N 4.635 113.348 108.800 -0.145 0.000 2.474 160 G HA2 0.234 4.194 3.960 -0.000 0.000 0.234 160 G HA3 0.234 4.194 3.960 -0.000 0.000 0.234 160 G C 0.134 175.057 174.900 0.038 0.000 1.204 160 G CA -0.424 44.650 45.100 -0.044 0.000 0.939 160 G HN 0.417 nan 8.290 nan 0.000 0.491 161 L N 0.982 122.239 121.223 0.057 0.000 1.997 161 L HA 0.041 4.381 4.340 -0.000 0.000 0.216 161 L C 0.925 177.865 176.870 0.116 0.000 1.074 161 L CA 1.898 56.785 54.840 0.079 0.000 0.763 161 L CB -1.142 40.958 42.059 0.068 0.000 0.890 161 L HN 0.518 nan 8.230 nan 0.000 0.434 162 N N -0.942 117.848 118.700 0.149 0.000 2.488 162 N HA 0.141 4.881 4.740 -0.000 0.000 0.274 162 N C 1.113 176.788 175.510 0.276 0.000 1.111 162 N CA 0.565 53.728 53.050 0.189 0.000 0.974 162 N CB 1.081 39.685 38.487 0.195 0.000 1.089 162 N HN 0.287 nan 8.380 nan 0.000 0.465 163 S N 0.229 116.092 115.700 0.271 0.000 2.461 163 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 163 S C 0.519 175.418 174.600 0.499 0.000 1.005 163 S CA 0.175 58.598 58.200 0.372 0.000 0.942 163 S CB 0.173 63.545 63.200 0.287 0.000 0.776 163 S HN 0.366 nan 8.310 nan 0.000 0.514 164 S N 0.068 115.971 115.700 0.338 0.000 2.689 164 S HA 0.652 5.122 4.470 -0.000 0.000 0.306 164 S C -1.484 173.128 174.600 0.021 0.000 1.104 164 S CA -0.856 57.448 58.200 0.174 0.000 0.973 164 S CB 1.367 64.586 63.200 0.032 0.000 1.121 164 S HN 0.608 nan 8.310 nan 0.000 0.523 165 W N 2.640 123.587 121.300 -0.587 0.000 3.132 165 W HA 0.353 5.013 4.660 -0.000 0.000 0.337 165 W C -1.096 175.178 176.519 -0.408 0.000 1.082 165 W CA -0.581 56.355 57.345 -0.681 0.000 1.242 165 W CB 1.715 30.247 29.460 -1.547 0.000 1.354 165 W HN 0.785 nan 8.180 nan 0.000 0.461 166 T N 2.499 116.575 114.554 -0.797 0.000 2.875 166 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 166 T C -1.208 173.232 174.700 -0.434 0.000 0.995 166 T CA -0.345 61.469 62.100 -0.478 0.000 1.060 166 T CB 2.201 70.828 68.868 -0.401 0.000 0.967 166 T HN 0.306 nan 8.240 nan 0.000 0.476 167 F N 3.015 122.840 119.950 -0.209 0.000 2.539 167 F HA 0.562 5.089 4.527 -0.000 0.000 0.328 167 F C -1.125 174.675 175.800 0.000 0.000 1.148 167 F CA -1.209 56.797 58.000 0.009 0.000 0.940 167 F CB 1.446 40.623 39.000 0.296 0.000 1.194 167 F HN 0.506 nan 8.300 nan 0.000 0.438 168 V N 6.860 126.604 119.914 -0.283 0.000 2.406 168 V HA 0.245 4.364 4.120 -0.000 0.000 0.272 168 V C -0.199 175.786 176.094 -0.181 0.000 1.043 168 V CA -0.727 61.474 62.300 -0.166 0.000 0.915 168 V CB 1.179 32.894 31.823 -0.180 0.000 0.988 168 V HN 0.531 nan 8.190 nan 0.000 0.466 169 V N 8.971 128.904 119.914 0.031 0.000 2.405 169 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 169 V C -1.952 174.078 176.094 -0.108 0.000 1.048 169 V CA -1.479 60.805 62.300 -0.027 0.000 0.966 169 V CB 0.839 32.628 31.823 -0.057 0.000 1.015 169 V HN 0.772 nan 8.190 nan 0.000 0.477 170 P HA -0.009 nan 4.420 nan 0.000 0.268 170 P C -0.858 176.476 177.300 0.055 0.000 1.208 170 P CA -0.019 63.089 63.100 0.013 0.000 0.777 170 P CB 0.276 32.023 31.700 0.078 0.000 0.875 171 Y N 3.333 123.643 120.300 0.016 0.000 2.535 171 Y HA 0.428 4.978 4.550 -0.000 0.000 0.349 171 Y C -0.441 175.487 175.900 0.047 0.000 0.992 171 Y CA -0.128 57.997 58.100 0.042 0.000 1.248 171 Y CB -0.255 38.223 38.460 0.030 0.000 1.124 171 Y HN 0.175 nan 8.280 nan 0.000 0.520 172 I N 5.953 126.390 120.570 -0.223 0.000 2.405 172 I HA 0.300 4.470 4.170 -0.000 0.000 0.280 172 I C -0.413 175.524 176.117 -0.300 0.000 1.027 172 I CA -0.373 60.841 61.300 -0.144 0.000 1.161 172 I CB 0.988 39.031 38.000 0.072 0.000 1.300 172 I HN 0.494 nan 8.210 nan 0.000 0.463 173 S N 6.920 122.389 115.700 -0.386 0.000 2.564 173 S HA 0.592 5.062 4.470 -0.000 0.000 0.274 173 S C -1.935 172.576 174.600 -0.148 0.000 1.124 173 S CA -1.040 56.959 58.200 -0.336 0.000 0.869 173 S CB 1.945 64.788 63.200 -0.594 0.000 1.105 173 S HN 0.447 nan 8.310 nan 0.000 0.472 174 P HA 0.100 nan 4.420 nan 0.000 0.221 174 P C 0.299 177.632 177.300 0.056 0.000 1.155 174 P CA 0.375 63.465 63.100 -0.018 0.000 0.812 174 P CB -0.123 31.554 31.700 -0.038 0.000 0.801 175 S N -0.461 115.297 115.700 0.098 0.000 2.608 175 S HA 0.271 4.741 4.470 -0.000 0.000 0.291 175 S C 0.684 175.348 174.600 0.108 0.000 1.146 175 S CA -0.720 57.563 58.200 0.139 0.000 1.043 175 S CB 1.662 65.006 63.200 0.240 0.000 1.037 175 S HN -0.179 nan 8.310 nan 0.000 0.520 176 D N 0.085 120.517 120.400 0.052 0.000 2.264 176 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 176 D C -0.444 175.682 176.300 -0.290 0.000 0.966 176 D CA 1.436 55.375 54.000 -0.102 0.000 0.864 176 D CB -0.005 40.663 40.800 -0.220 0.000 0.933 176 D HN 0.600 nan 8.370 nan 0.000 0.499 177 Y N -0.857 119.471 120.300 0.046 0.000 2.576 177 Y HA 0.462 5.012 4.550 -0.000 0.000 0.346 177 Y C 0.509 176.392 175.900 -0.029 0.000 1.018 177 Y CA -1.033 57.041 58.100 -0.043 0.000 1.050 177 Y CB 1.780 40.193 38.460 -0.079 0.000 1.280 177 Y HN -0.481 nan 8.280 nan 0.000 0.474 178 R N 0.559 121.049 120.500 -0.017 0.000 2.854 178 R HA 0.383 4.723 4.340 -0.000 0.000 0.271 178 R C -1.145 175.172 176.300 0.028 0.000 0.994 178 R CA -1.295 54.762 56.100 -0.071 0.000 0.945 178 R CB 1.715 31.813 30.300 -0.337 0.000 1.194 178 R HN 0.529 nan 8.270 nan 0.000 0.476 179 E N 0.700 120.990 120.200 0.150 0.000 2.360 179 E HA 0.016 4.366 4.350 -0.000 0.000 0.269 179 E C 0.301 177.085 176.600 0.308 0.000 1.022 179 E CA 0.167 56.680 56.400 0.187 0.000 0.887 179 E CB 1.386 31.182 29.700 0.161 0.000 0.990 179 E HN 0.514 nan 8.360 nan 0.000 0.426 180 T N 2.112 116.836 114.554 0.284 0.000 2.978 180 T HA -0.060 4.290 4.350 -0.000 0.000 0.262 180 T C 0.755 175.564 174.700 0.180 0.000 1.063 180 T CA 0.784 63.055 62.100 0.284 0.000 1.140 180 T CB 0.172 69.185 68.868 0.241 0.000 0.886 180 T HN 0.239 nan 8.240 nan 0.000 0.470 181 R N 0.653 121.244 120.500 0.152 0.000 2.437 181 R HA 0.623 4.963 4.340 -0.000 0.000 0.310 181 R C -0.843 175.528 176.300 0.118 0.000 0.955 181 R CA -0.456 55.715 56.100 0.119 0.000 0.851 181 R CB 1.099 31.454 30.300 0.091 0.000 1.161 181 R HN 0.033 nan 8.270 nan 0.000 0.446 182 A N 6.267 129.156 122.820 0.115 0.000 3.091 182 A HA 0.215 4.535 4.320 -0.000 0.000 0.264 182 A C 0.931 178.569 177.584 0.090 0.000 1.673 182 A CA -0.379 51.723 52.037 0.109 0.000 1.362 182 A CB -0.761 18.306 19.000 0.111 0.000 1.137 182 A HN 0.959 nan 8.150 nan 0.000 0.617 183 I N -0.037 120.582 120.570 0.081 0.000 2.226 183 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 183 I C 0.761 176.917 176.117 0.065 0.000 1.100 183 I CA 1.153 62.492 61.300 0.066 0.000 1.374 183 I CB -0.059 37.974 38.000 0.055 0.000 1.057 183 I HN 0.348 nan 8.210 nan 0.000 0.413 184 T N 1.095 115.692 114.554 0.073 0.000 2.841 184 T HA 0.185 4.535 4.350 -0.000 0.000 0.283 184 T C -0.213 174.539 174.700 0.086 0.000 1.000 184 T CA -0.585 61.559 62.100 0.073 0.000 0.977 184 T CB 1.672 70.582 68.868 0.070 0.000 0.979 184 T HN 0.065 nan 8.240 nan 0.000 0.446 185 N N 2.608 121.356 118.700 0.080 0.000 2.470 185 N HA 0.314 5.054 4.740 -0.000 0.000 0.268 185 N C -0.455 175.102 175.510 0.078 0.000 1.136 185 N CA 0.155 53.252 53.050 0.079 0.000 0.961 185 N CB 0.659 39.191 38.487 0.075 0.000 1.067 185 N HN 0.828 nan 8.380 nan 0.000 0.468 186 S N 0.560 116.305 115.700 0.075 0.000 2.643 186 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 186 S C 0.855 175.430 174.600 -0.042 0.000 1.166 186 S CA -0.476 57.761 58.200 0.062 0.000 0.815 186 S CB 0.471 63.792 63.200 0.202 0.000 1.139 186 S HN 0.227 nan 8.310 nan 0.000 0.472 187 V N -0.939 118.842 119.914 -0.220 0.000 3.241 187 V HA 0.108 4.228 4.120 -0.000 0.000 0.269 187 V C 1.172 177.007 176.094 -0.432 0.000 1.151 187 V CA 1.095 63.175 62.300 -0.365 0.000 1.158 187 V CB -1.879 29.656 31.823 -0.481 0.000 0.764 187 V HN 0.813 nan 8.190 nan 0.000 0.508 188 Y N 1.354 121.658 120.300 0.007 0.000 2.478 188 Y HA 0.259 4.809 4.550 -0.000 0.000 0.261 188 Y C 2.436 178.360 175.900 0.039 0.000 1.127 188 Y CA 0.573 58.678 58.100 0.010 0.000 1.288 188 Y CB 0.151 38.622 38.460 0.018 0.000 1.084 188 Y HN 0.451 nan 8.280 nan 0.000 0.530 189 S N -1.205 114.592 115.700 0.163 0.000 2.632 189 S HA 0.614 5.084 4.470 -0.000 0.000 0.237 189 S C 0.517 175.194 174.600 0.129 0.000 1.037 189 S CA -0.025 58.274 58.200 0.166 0.000 1.009 189 S CB 0.386 63.681 63.200 0.158 0.000 0.974 189 S HN 0.092 nan 8.310 nan 0.000 0.544 190 A N 1.014 123.868 122.820 0.056 0.000 2.357 190 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 190 A C -0.944 176.598 177.584 -0.069 0.000 1.121 190 A CA -0.377 51.660 52.037 -0.001 0.000 0.742 190 A CB 1.175 20.153 19.000 -0.037 0.000 1.181 190 A HN 0.081 nan 8.150 nan 0.000 0.454 191 D N 1.950 122.328 120.400 -0.036 0.000 2.755 191 D HA 0.459 5.098 4.640 -0.000 0.000 0.257 191 D C 0.977 177.247 176.300 -0.049 0.000 1.291 191 D CA 1.341 55.328 54.000 -0.020 0.000 0.836 191 D CB 0.288 41.151 40.800 0.105 0.000 1.059 191 D HN 1.268 nan 8.370 nan 0.000 0.486 192 G N 0.032 108.556 108.800 -0.459 0.000 2.512 192 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.210 192 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.210 192 G C -0.953 173.510 174.900 -0.728 0.000 1.295 192 G CA -0.516 44.107 45.100 -0.795 0.000 0.934 192 G HN 0.115 nan 8.290 nan 0.000 0.554 193 W N -1.361 120.046 121.300 0.178 0.000 3.107 193 W HA 0.602 5.262 4.660 -0.000 0.000 0.331 193 W C -0.967 175.679 176.519 0.212 0.000 1.204 193 W CA -1.047 56.406 57.345 0.179 0.000 1.184 193 W CB 1.784 31.274 29.460 0.051 0.000 1.421 193 W HN 0.613 nan 8.180 nan 0.000 0.544 194 F N 2.654 122.680 119.950 0.127 0.000 2.450 194 F HA 0.617 5.144 4.527 -0.000 0.000 0.332 194 F C -0.178 175.455 175.800 -0.278 0.000 1.093 194 F CA -0.358 57.583 58.000 -0.100 0.000 1.003 194 F CB 1.307 40.077 39.000 -0.383 0.000 1.151 194 F HN 0.181 nan 8.300 nan 0.000 0.474 195 S N 6.685 121.769 115.700 -1.027 0.000 2.564 195 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 195 S C -1.931 172.243 174.600 -0.711 0.000 1.124 195 S CA -0.970 56.853 58.200 -0.629 0.000 0.869 195 S CB 1.831 64.871 63.200 -0.268 0.000 1.105 195 S HN 0.924 nan 8.310 nan 0.000 0.472 196 L N 2.113 123.171 121.223 -0.276 0.000 2.349 196 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 196 L C -1.662 175.196 176.870 -0.020 0.000 0.996 196 L CA -0.422 54.401 54.840 -0.027 0.000 0.825 196 L CB 1.440 43.653 42.059 0.257 0.000 1.243 196 L HN 0.964 nan 8.230 nan 0.000 0.412 197 H N 2.932 122.022 119.070 0.034 0.000 2.569 197 H HA 0.357 4.913 4.556 -0.000 0.000 0.357 197 H C -0.587 174.809 175.328 0.114 0.000 1.153 197 H CA -0.685 55.370 56.048 0.012 0.000 1.193 197 H CB 1.686 31.401 29.762 -0.079 0.000 1.602 197 H HN 0.378 nan 8.280 nan 0.000 0.523 198 K N 2.880 123.362 120.400 0.136 0.000 2.276 198 K HA 0.161 4.481 4.320 -0.000 0.000 0.285 198 K C 0.029 176.557 176.600 -0.120 0.000 1.062 198 K CA -0.488 55.766 56.287 -0.056 0.000 0.918 198 K CB 1.702 34.139 32.500 -0.105 0.000 1.055 198 K HN 0.297 nan 8.250 nan 0.000 0.477 199 L N 2.996 124.098 121.223 -0.203 0.000 2.022 199 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 199 L C 0.429 177.222 176.870 -0.129 0.000 1.076 199 L CA 1.810 56.570 54.840 -0.133 0.000 0.749 199 L CB -0.091 41.893 42.059 -0.125 0.000 0.903 199 L HN 0.963 nan 8.230 nan 0.000 0.439 200 T N -0.811 113.617 114.554 -0.210 0.000 2.792 200 T HA 0.344 4.694 4.350 -0.000 0.000 0.280 200 T C -0.319 174.255 174.700 -0.209 0.000 0.990 200 T CA -0.969 61.041 62.100 -0.151 0.000 0.960 200 T CB 1.167 69.949 68.868 -0.144 0.000 0.939 200 T HN 0.377 nan 8.240 nan 0.000 0.439 201 K N 3.400 123.736 120.400 -0.106 0.000 2.542 201 K HA 0.095 4.415 4.320 -0.000 0.000 0.276 201 K C -0.211 176.311 176.600 -0.130 0.000 0.963 201 K CA -0.340 55.889 56.287 -0.096 0.000 0.975 201 K CB 0.252 32.748 32.500 -0.005 0.000 0.901 201 K HN 0.651 nan 8.250 nan 0.000 0.506 202 I N 2.572 123.083 120.570 -0.099 0.000 2.648 202 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 202 I C 0.443 176.542 176.117 -0.030 0.000 1.153 202 I CA 0.280 61.541 61.300 -0.063 0.000 1.426 202 I CB 0.756 38.791 38.000 0.058 0.000 1.381 202 I HN 0.754 nan 8.210 nan 0.000 0.571 203 T N 5.709 120.238 114.554 -0.043 0.000 2.797 203 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 203 T C -0.542 174.156 174.700 -0.003 0.000 0.991 203 T CA -0.835 61.250 62.100 -0.025 0.000 0.979 203 T CB 1.409 70.252 68.868 -0.042 0.000 0.943 203 T HN 0.322 nan 8.240 nan 0.000 0.444 204 L N 3.348 124.577 121.223 0.010 0.000 2.371 204 L HA 0.678 5.018 4.340 -0.000 0.000 0.262 204 L C -1.957 174.920 176.870 0.013 0.000 1.006 204 L CA -2.237 52.615 54.840 0.021 0.000 0.818 204 L CB 2.279 44.359 42.059 0.036 0.000 1.354 204 L HN 0.564 nan 8.230 nan 0.000 0.415 205 P HA 0.457 nan 4.420 nan 0.000 0.282 205 P C -2.776 174.530 177.300 0.011 0.000 1.287 205 P CA -1.571 61.535 63.100 0.010 0.000 0.792 205 P CB -0.109 31.598 31.700 0.011 0.000 1.163 206 P HA 0.079 nan 4.420 nan 0.000 0.272 206 P C -0.524 176.782 177.300 0.010 0.000 1.230 206 P CA 0.396 63.501 63.100 0.008 0.000 0.788 206 P CB 0.000 31.704 31.700 0.006 0.000 0.949 207 D N -1.504 118.902 120.400 0.010 0.000 2.716 207 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 207 D C -0.716 175.591 176.300 0.013 0.000 1.125 207 D CA 0.674 54.680 54.000 0.010 0.000 0.681 207 D CB -1.534 39.271 40.800 0.009 0.000 1.070 207 D HN 0.276 nan 8.370 nan 0.000 0.432 208 C N 0.213 119.522 119.300 0.015 0.000 2.626 208 C HA 0.497 4.957 4.460 -0.000 0.000 0.310 208 C C -1.960 173.040 174.990 0.017 0.000 1.191 208 C CA -1.386 57.643 59.018 0.020 0.000 1.517 208 C CB 1.619 29.376 27.740 0.028 0.000 2.102 208 C HN 0.109 nan 8.230 nan 0.000 0.479 209 P HA 0.208 nan 4.420 nan 0.000 0.269 209 P C -0.663 176.646 177.300 0.014 0.000 1.215 209 P CA 0.002 63.106 63.100 0.007 0.000 0.780 209 P CB 0.451 32.147 31.700 -0.006 0.000 0.898 210 Q N 0.003 119.811 119.800 0.012 0.000 2.166 210 Q HA 0.298 4.638 4.340 -0.000 0.000 0.226 210 Q C 0.027 176.037 176.000 0.016 0.000 0.989 210 Q CA -0.509 55.307 55.803 0.022 0.000 0.966 210 Q CB 0.292 29.042 28.738 0.020 0.000 1.173 210 Q HN 0.431 nan 8.270 nan 0.000 0.509 211 S N 1.176 116.895 115.700 0.032 0.000 3.386 211 S HA -0.102 4.368 4.470 -0.000 0.000 0.403 211 S C -2.228 172.369 174.600 -0.005 0.000 0.893 211 S CA 0.032 58.251 58.200 0.030 0.000 1.336 211 S CB -1.286 61.928 63.200 0.023 0.000 0.925 211 S HN 0.404 nan 8.310 nan 0.000 0.589 212 P HA 0.377 nan 4.420 nan 0.000 0.274 212 P C -0.193 177.005 177.300 -0.171 0.000 1.231 212 P CA -0.510 62.504 63.100 -0.144 0.000 0.790 212 P CB 0.638 32.252 31.700 -0.144 0.000 0.951 213 C N 2.419 121.539 119.300 -0.300 0.000 2.391 213 C HA 0.567 5.027 4.460 -0.000 0.000 0.339 213 C C 0.689 175.576 174.990 -0.173 0.000 1.205 213 C CA -0.449 58.445 59.018 -0.206 0.000 1.937 213 C CB 0.232 27.715 27.740 -0.427 0.000 2.341 213 C HN 0.449 nan 8.230 nan 0.000 0.516 214 I N 3.211 123.824 120.570 0.073 0.000 2.382 214 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 214 I C -0.553 175.771 176.117 0.346 0.000 1.002 214 I CA -0.425 60.982 61.300 0.179 0.000 1.135 214 I CB 1.017 39.139 38.000 0.205 0.000 1.288 214 I HN 0.328 nan 8.210 nan 0.000 0.448 215 L N 6.889 128.262 121.223 0.251 0.000 2.380 215 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 215 L C -0.744 176.243 176.870 0.194 0.000 1.138 215 L CA 0.481 55.453 54.840 0.220 0.000 0.832 215 L CB 0.193 42.298 42.059 0.077 0.000 1.124 215 L HN 0.243 nan 8.230 nan 0.000 0.454 216 F N 4.106 124.038 119.950 -0.030 0.000 2.467 216 F HA 0.546 5.073 4.527 -0.000 0.000 0.336 216 F C -0.310 175.369 175.800 -0.201 0.000 1.123 216 F CA -0.381 57.648 58.000 0.048 0.000 0.964 216 F CB 1.181 40.348 39.000 0.278 0.000 1.136 216 F HN 0.176 nan 8.300 nan 0.000 0.447 217 F N 1.715 121.739 119.950 0.124 0.000 2.579 217 F HA 0.833 5.360 4.527 -0.000 0.000 0.324 217 F C -0.096 175.717 175.800 0.022 0.000 1.058 217 F CA -1.119 56.907 58.000 0.043 0.000 0.944 217 F CB 1.808 40.806 39.000 -0.004 0.000 1.245 217 F HN 0.475 nan 8.300 nan 0.000 0.477 218 A N 1.162 124.099 122.820 0.196 0.000 2.435 218 A HA 0.908 5.228 4.320 -0.000 0.000 0.304 218 A C -0.919 176.670 177.584 0.008 0.000 1.064 218 A CA -0.382 51.711 52.037 0.093 0.000 0.727 218 A CB 1.626 20.701 19.000 0.124 0.000 1.284 218 A HN 1.006 nan 8.150 nan 0.000 0.415 219 S N -0.160 115.488 115.700 -0.085 0.000 2.611 219 S HA 0.796 5.266 4.470 -0.000 0.000 0.268 219 S C -0.379 174.044 174.600 -0.296 0.000 1.156 219 S CA -0.202 57.900 58.200 -0.163 0.000 0.817 219 S CB 0.874 64.003 63.200 -0.118 0.000 1.122 219 S HN 2.265 nan 8.310 nan 0.000 0.466 220 A N 0.593 123.187 122.820 -0.376 0.000 2.401 220 A HA 0.731 5.051 4.320 -0.000 0.000 0.259 220 A C 0.869 178.307 177.584 -0.243 0.000 1.103 220 A CA 0.025 51.731 52.037 -0.552 0.000 0.789 220 A CB -0.479 18.213 19.000 -0.513 0.000 1.035 220 A HN 1.524 nan 8.150 nan 0.000 0.491 221 G N 0.342 109.047 108.800 -0.158 0.000 2.653 221 G HA2 0.362 4.322 3.960 -0.000 0.000 0.265 221 G HA3 0.362 4.322 3.960 -0.000 0.000 0.265 221 G C 0.714 175.604 174.900 -0.017 0.000 1.237 221 G CA 0.291 45.353 45.100 -0.064 0.000 0.946 221 G HN 0.914 nan 8.290 nan 0.000 0.522 222 E N -1.032 119.151 120.200 -0.029 0.000 2.204 222 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 222 E C 0.765 177.362 176.600 -0.005 0.000 0.989 222 E CA 1.394 57.780 56.400 -0.023 0.000 0.824 222 E CB -0.043 29.633 29.700 -0.041 0.000 0.756 222 E HN 0.465 nan 8.360 nan 0.000 0.477 223 D N -0.245 120.158 120.400 0.004 0.000 2.342 223 D HA -0.065 4.575 4.640 -0.000 0.000 0.221 223 D C -0.366 175.932 176.300 -0.004 0.000 1.101 223 D CA -0.555 53.434 54.000 -0.019 0.000 0.837 223 D CB -0.678 40.093 40.800 -0.048 0.000 0.938 223 D HN 0.219 nan 8.370 nan 0.000 0.508 224 Y N 1.085 121.333 120.300 -0.086 0.000 2.442 224 Y HA 0.373 4.923 4.550 -0.000 0.000 0.330 224 Y C -0.135 175.716 175.900 -0.082 0.000 1.129 224 Y CA 0.431 58.486 58.100 -0.074 0.000 1.365 224 Y CB 0.956 39.378 38.460 -0.064 0.000 1.233 224 Y HN -0.194 nan 8.280 nan 0.000 0.529 225 T N 6.842 121.095 114.554 -0.501 0.000 2.909 225 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 225 T C -1.288 173.126 174.700 -0.477 0.000 1.073 225 T CA -0.721 61.161 62.100 -0.363 0.000 0.999 225 T CB 0.980 69.725 68.868 -0.204 0.000 1.098 225 T HN 0.532 nan 8.240 nan 0.000 0.477 226 L N 2.383 123.375 121.223 -0.384 0.000 2.362 226 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 226 L C -0.071 176.618 176.870 -0.302 0.000 1.002 226 L CA -0.886 53.705 54.840 -0.415 0.000 0.818 226 L CB 2.084 43.673 42.059 -0.784 0.000 1.298 226 L HN 0.372 nan 8.230 nan 0.000 0.420 227 R N 3.462 123.888 120.500 -0.124 0.000 2.744 227 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 227 R C -1.485 174.873 176.300 0.097 0.000 0.977 227 R CA -0.687 55.376 56.100 -0.062 0.000 0.906 227 R CB 1.608 31.728 30.300 -0.299 0.000 1.197 227 R HN 0.617 nan 8.270 nan 0.000 0.463 228 L N 1.849 123.142 121.223 0.117 0.000 2.706 228 L HA -0.126 4.214 4.340 -0.000 0.000 0.666 228 L C -2.460 174.459 176.870 0.082 0.000 1.021 228 L CA -0.568 54.316 54.840 0.073 0.000 1.360 228 L CB -0.836 41.211 42.059 -0.019 0.000 1.957 228 L HN 0.562 nan 8.230 nan 0.000 0.920 229 P HA 0.232 nan 4.420 nan 0.000 0.267 229 P C -0.220 176.933 177.300 -0.245 0.000 1.205 229 P CA -0.153 62.725 63.100 -0.369 0.000 0.765 229 P CB 1.154 32.690 31.700 -0.272 0.000 0.828 230 V N -0.081 119.661 119.914 -0.287 0.000 3.113 230 V HA 0.573 4.693 4.120 -0.000 0.000 0.316 230 V C -0.259 175.747 176.094 -0.146 0.000 1.125 230 V CA -1.123 61.084 62.300 -0.155 0.000 1.026 230 V CB 1.548 33.317 31.823 -0.090 0.000 1.080 230 V HN 0.179 nan 8.190 nan 0.000 0.444 231 D N 1.409 121.757 120.400 -0.087 0.000 2.443 231 D HA 0.267 4.907 4.640 -0.000 0.000 0.239 231 D C 0.493 176.763 176.300 -0.050 0.000 1.136 231 D CA 0.190 54.153 54.000 -0.062 0.000 0.879 231 D CB 0.872 41.651 40.800 -0.035 0.000 1.195 231 D HN 1.129 nan 8.370 nan 0.000 0.443 232 C N 1.812 121.092 119.300 -0.034 0.000 2.480 232 C HA 0.460 4.920 4.460 -0.000 0.000 0.358 232 C C 0.487 175.494 174.990 0.029 0.000 1.309 232 C CA -0.940 58.075 59.018 -0.004 0.000 2.465 232 C CB 0.350 28.103 27.740 0.022 0.000 2.379 232 C HN 0.563 nan 8.230 nan 0.000 0.642 233 N N 2.208 120.942 118.700 0.057 0.000 2.485 233 N HA 0.405 5.145 4.740 -0.000 0.000 0.243 233 N C -1.162 174.410 175.510 0.103 0.000 0.987 233 N CA -2.222 50.870 53.050 0.070 0.000 0.940 233 N CB 0.901 39.429 38.487 0.070 0.000 1.122 233 N HN 0.647 nan 8.380 nan 0.000 0.509 234 P HA -0.026 nan 4.420 nan 0.000 0.245 234 P C 0.695 177.691 177.300 -0.506 0.000 1.212 234 P CA 0.333 63.299 63.100 -0.223 0.000 0.774 234 P CB 0.114 31.699 31.700 -0.193 0.000 0.999 235 S N 0.540 116.150 115.700 -0.151 0.000 2.465 235 S HA -0.234 4.236 4.470 -0.000 0.000 0.241 235 S C 2.001 176.478 174.600 -0.206 0.000 1.000 235 S CA 0.874 59.027 58.200 -0.079 0.000 0.964 235 S CB -1.843 61.431 63.200 0.124 0.000 0.763 235 S HN 0.360 nan 8.310 nan 0.000 0.512 236 Y N -0.146 120.050 120.300 -0.173 0.000 2.569 236 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 236 Y C 1.901 177.681 175.900 -0.200 0.000 1.144 236 Y CA 0.370 58.383 58.100 -0.145 0.000 1.321 236 Y CB -0.581 37.808 38.460 -0.117 0.000 0.982 236 Y HN 0.226 nan 8.280 nan 0.000 0.558 237 V N 0.157 119.563 119.914 -0.847 0.000 3.621 237 V HA 0.208 4.328 4.120 -0.000 0.000 0.285 237 V C -0.011 175.773 176.094 -0.516 0.000 1.346 237 V CA -0.128 61.730 62.300 -0.737 0.000 1.104 237 V CB -0.567 30.643 31.823 -1.021 0.000 0.913 237 V HN 0.309 nan 8.190 nan 0.000 0.432 238 F N 0.000 119.876 119.950 -0.123 0.000 2.286 238 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 238 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 238 F CB 0.000 38.957 39.000 -0.072 0.000 1.145 238 F HN 0.000 nan 8.300 nan 0.000 0.574