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 3mka_1_B DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAGSXX XXXXXXXXXG DATA SEQUENCE VASLEVAVLD ANRPRRAFRR ITGSALQALL V 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 176.082 175.900 0.303 0.000 1.272 5 Y CA 0.000 58.267 58.100 0.279 0.000 1.940 5 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 6 F N 1.003 121.070 119.950 0.195 0.000 2.656 6 F HA 0.793 5.320 4.527 -0.000 0.000 0.394 6 F C 0.273 176.120 175.800 0.079 0.000 1.168 6 F CA -1.428 56.634 58.000 0.104 0.000 1.135 6 F CB 1.418 40.458 39.000 0.067 0.000 1.480 6 F HN 0.518 nan 8.300 nan 0.000 0.500 7 I N -1.442 119.289 120.570 0.268 0.000 2.797 7 I HA 0.544 4.714 4.170 -0.000 0.000 0.307 7 I C -0.346 175.832 176.117 0.102 0.000 1.033 7 I CA -0.763 60.614 61.300 0.129 0.000 1.071 7 I CB 1.959 40.005 38.000 0.077 0.000 1.255 7 I HN 0.414 nan 8.210 nan 0.000 0.445 8 S N 4.563 120.294 115.700 0.052 0.000 2.488 8 S HA 0.345 4.815 4.470 -0.000 0.000 0.278 8 S C -1.381 173.243 174.600 0.039 0.000 1.259 8 S CA -1.000 57.221 58.200 0.036 0.000 1.061 8 S CB 0.506 63.715 63.200 0.016 0.000 0.910 8 S HN 0.649 nan 8.310 nan 0.000 0.491 9 P HA -0.074 nan 4.420 nan 0.000 0.216 9 P C 1.117 178.445 177.300 0.047 0.000 1.153 9 P CA 0.978 64.106 63.100 0.047 0.000 0.844 9 P CB 0.098 31.826 31.700 0.046 0.000 0.787 10 E N 0.312 120.535 120.200 0.039 0.000 2.077 10 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 10 E C 2.243 178.869 176.600 0.042 0.000 0.989 10 E CA 1.052 57.478 56.400 0.042 0.000 0.800 10 E CB -0.464 29.254 29.700 0.030 0.000 0.746 10 E HN 0.382 nan 8.360 nan 0.000 0.452 11 Q N 0.549 120.367 119.800 0.030 0.000 2.020 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 11 Q C 2.181 178.196 176.000 0.024 0.000 0.982 11 Q CA 1.757 57.575 55.803 0.023 0.000 0.838 11 Q CB -0.159 28.587 28.738 0.013 0.000 0.899 11 Q HN 0.259 nan 8.270 nan 0.000 0.423 12 A N 0.227 123.059 122.820 0.021 0.000 1.865 12 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 12 A C 2.027 179.620 177.584 0.015 0.000 1.191 12 A CA 1.857 53.896 52.037 0.004 0.000 0.623 12 A CB -0.740 18.260 19.000 -0.001 0.000 0.826 12 A HN 0.490 nan 8.150 nan 0.000 0.444 13 M N -0.278 119.356 119.600 0.057 0.000 2.110 13 M HA -0.220 4.259 4.480 -0.000 0.000 0.257 13 M C 2.235 178.628 176.300 0.155 0.000 1.071 13 M CA 2.359 57.739 55.300 0.133 0.000 1.096 13 M CB -0.598 32.085 32.600 0.137 0.000 1.300 13 M HN 0.533 nan 8.290 nan 0.000 0.411 14 R N -0.038 120.525 120.500 0.104 0.000 2.080 14 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 14 R C 1.975 178.321 176.300 0.076 0.000 1.137 14 R CA 2.337 58.493 56.100 0.093 0.000 0.943 14 R CB -0.609 29.728 30.300 0.061 0.000 0.846 14 R HN 0.563 nan 8.270 nan 0.000 0.431 15 E N -0.107 120.118 120.200 0.043 0.000 2.077 15 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 15 E C 2.341 178.946 176.600 0.009 0.000 0.989 15 E CA 1.466 57.877 56.400 0.019 0.000 0.800 15 E CB -0.063 29.638 29.700 0.002 0.000 0.746 15 E HN 0.388 nan 8.360 nan 0.000 0.452 16 R N 0.279 120.777 120.500 -0.004 0.000 2.081 16 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 16 R C 2.602 178.942 176.300 0.066 0.000 1.131 16 R CA 1.258 57.324 56.100 -0.057 0.000 0.960 16 R CB -0.383 29.759 30.300 -0.264 0.000 0.856 16 R HN 0.025 nan 8.270 nan 0.000 0.436 17 S N 0.588 116.423 115.700 0.225 0.000 2.368 17 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 17 S C 1.862 176.489 174.600 0.044 0.000 1.030 17 S CA 1.107 59.488 58.200 0.302 0.000 0.999 17 S CB -0.027 63.394 63.200 0.368 0.000 0.844 17 S HN 0.220 nan 8.310 nan 0.000 0.459 18 E N 1.014 121.240 120.200 0.043 0.000 2.110 18 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 18 E C 2.109 178.682 176.600 -0.045 0.000 0.988 18 E CA 0.809 57.210 56.400 0.003 0.000 0.804 18 E CB -0.520 29.191 29.700 0.018 0.000 0.745 18 E HN 0.563 nan 8.360 nan 0.000 0.458 19 L N 0.335 121.530 121.223 -0.047 0.000 2.046 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 19 L C 2.294 179.101 176.870 -0.105 0.000 1.077 19 L CA 1.661 56.466 54.840 -0.058 0.000 0.747 19 L CB -0.258 41.774 42.059 -0.044 0.000 0.896 19 L HN 0.046 nan 8.230 nan 0.000 0.432 20 A N 0.359 123.057 122.820 -0.203 0.000 1.902 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 20 A C 2.229 179.613 177.584 -0.333 0.000 1.181 20 A CA 1.655 53.483 52.037 -0.349 0.000 0.623 20 A CB -0.510 18.027 19.000 -0.772 0.000 0.818 20 A HN 0.536 nan 8.150 nan 0.000 0.443 21 R N 0.066 120.374 120.500 -0.320 0.000 2.081 21 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 21 R C 2.121 178.394 176.300 -0.045 0.000 1.131 21 R CA 1.607 57.637 56.100 -0.117 0.000 0.960 21 R CB -0.351 29.933 30.300 -0.027 0.000 0.856 21 R HN 0.497 nan 8.270 nan 0.000 0.436 22 K N 0.265 120.636 120.400 -0.048 0.000 2.057 22 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 22 K C 2.289 178.882 176.600 -0.012 0.000 1.049 22 K CA 1.392 57.668 56.287 -0.020 0.000 0.931 22 K CB -0.316 32.172 32.500 -0.019 0.000 0.714 22 K HN 0.327 nan 8.250 nan 0.000 0.440 23 G N 1.657 110.444 108.800 -0.022 0.000 2.418 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 23 G C 1.530 176.443 174.900 0.021 0.000 1.158 23 G CA 0.750 45.848 45.100 -0.002 0.000 0.771 23 G HN 0.147 nan 8.290 nan 0.000 0.545 24 I N 1.378 121.961 120.570 0.022 0.000 2.252 24 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 24 I C 3.264 179.408 176.117 0.044 0.000 1.102 24 I CA 0.913 62.243 61.300 0.049 0.000 1.385 24 I CB -0.330 37.712 38.000 0.069 0.000 1.064 24 I HN 0.219 nan 8.210 nan 0.000 0.414 25 A N 1.405 124.244 122.820 0.032 0.000 1.933 25 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 25 A C 2.310 179.910 177.584 0.027 0.000 1.175 25 A CA 1.371 53.425 52.037 0.030 0.000 0.628 25 A CB -0.542 18.472 19.000 0.023 0.000 0.814 25 A HN 0.395 nan 8.150 nan 0.000 0.444 26 R N -0.418 120.097 120.500 0.025 0.000 2.313 26 R HA 0.309 4.649 4.340 -0.000 0.000 0.199 26 R C 0.682 177.002 176.300 0.034 0.000 0.958 26 R CA 0.319 56.434 56.100 0.024 0.000 1.047 26 R CB -0.277 30.034 30.300 0.018 0.000 0.955 26 R HN 0.454 nan 8.270 nan 0.000 0.481 27 A N 1.574 124.421 122.820 0.045 0.000 2.279 27 A HA 0.367 4.687 4.320 -0.000 0.000 0.303 27 A C -0.370 177.247 177.584 0.055 0.000 1.108 27 A CA -0.782 51.292 52.037 0.062 0.000 0.830 27 A CB 0.562 19.615 19.000 0.088 0.000 1.106 27 A HN 0.057 nan 8.150 nan 0.000 0.493 28 K N 0.771 121.211 120.400 0.066 0.000 2.440 28 K HA 0.334 4.654 4.320 -0.000 0.000 0.270 28 K C 0.015 176.639 176.600 0.041 0.000 0.980 28 K CA 0.371 56.690 56.287 0.053 0.000 0.953 28 K CB 0.244 32.784 32.500 0.067 0.000 0.925 28 K HN 0.454 nan 8.250 nan 0.000 0.497 29 S N 0.345 116.063 115.700 0.029 0.000 2.651 29 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 29 S C -0.812 173.798 174.600 0.017 0.000 1.141 29 S CA -0.977 57.235 58.200 0.020 0.000 1.027 29 S CB 1.263 64.474 63.200 0.018 0.000 1.043 29 S HN 0.327 nan 8.310 nan 0.000 0.530 30 V N 1.685 121.606 119.914 0.011 0.000 2.841 30 V HA 0.749 4.869 4.120 -0.000 0.000 0.310 30 V C -0.666 175.454 176.094 0.042 0.000 1.090 30 V CA -0.948 61.367 62.300 0.024 0.000 0.930 30 V CB 1.471 33.290 31.823 -0.007 0.000 1.014 30 V HN 0.751 nan 8.190 nan 0.000 0.425 31 V N 0.039 119.993 119.914 0.066 0.000 2.876 31 V HA 1.073 5.193 4.120 -0.000 0.000 0.312 31 V C -0.206 175.933 176.094 0.076 0.000 1.085 31 V CA -0.808 61.529 62.300 0.062 0.000 0.945 31 V CB 1.675 33.508 31.823 0.016 0.000 1.017 31 V HN 1.540 nan 8.190 nan 0.000 0.428 32 A N 4.740 127.584 122.820 0.039 0.000 2.398 32 A HA 0.963 5.283 4.320 -0.000 0.000 0.301 32 A C -1.188 176.351 177.584 -0.075 0.000 1.041 32 A CA -0.594 51.375 52.037 -0.113 0.000 0.711 32 A CB 1.508 20.436 19.000 -0.121 0.000 1.240 32 A HN 1.964 nan 8.150 nan 0.000 0.420 33 L N -0.317 120.842 121.223 -0.108 0.000 2.434 33 L HA 0.964 5.304 4.340 -0.000 0.000 0.260 33 L C 0.056 176.951 176.870 0.041 0.000 0.983 33 L CA -1.256 53.580 54.840 -0.008 0.000 0.820 33 L CB 0.679 42.762 42.059 0.040 0.000 1.361 33 L HN 0.996 nan 8.230 nan 0.000 0.410 34 A N 1.514 124.382 122.820 0.080 0.000 2.407 34 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 34 A C -0.716 177.066 177.584 0.331 0.000 1.082 34 A CA 0.375 52.499 52.037 0.144 0.000 0.785 34 A CB -0.087 18.982 19.000 0.116 0.000 1.020 34 A HN 1.407 nan 8.150 nan 0.000 0.489 35 Y N -2.214 118.140 120.300 0.089 0.000 2.725 35 Y HA 0.582 5.131 4.550 -0.000 0.000 0.333 35 Y C 0.758 176.683 175.900 0.040 0.000 1.242 35 Y CA -0.328 57.820 58.100 0.079 0.000 1.059 35 Y CB 0.736 39.227 38.460 0.052 0.000 1.306 35 Y HN 0.752 nan 8.280 nan 0.000 0.454 36 A N 1.156 123.984 122.820 0.013 0.000 1.940 36 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 36 A C 1.979 179.289 177.584 -0.457 0.000 1.176 36 A CA 2.127 54.091 52.037 -0.122 0.000 0.631 36 A CB -1.663 17.368 19.000 0.052 0.000 0.814 36 A HN 1.359 nan 8.150 nan 0.000 0.446 37 G N -1.949 106.199 108.800 -1.087 0.000 2.470 37 G HA2 0.304 4.264 3.960 -0.000 0.000 0.220 37 G HA3 0.304 4.264 3.960 -0.000 0.000 0.220 37 G C 1.113 175.271 174.900 -1.236 0.000 1.121 37 G CA 1.235 45.666 45.100 -1.114 0.000 0.766 37 G HN 1.628 nan 8.290 nan 0.000 0.553 38 G N -1.632 106.206 108.800 -1.603 0.000 2.145 38 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.203 38 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.203 38 G C -0.742 173.941 174.900 -0.362 0.000 1.096 38 G CA -0.108 44.613 45.100 -0.632 0.000 1.282 38 G HN 0.763 nan 8.290 nan 0.000 0.474 39 V N 1.320 121.192 119.914 -0.069 0.000 2.555 39 V HA 0.771 4.891 4.120 -0.000 0.000 0.302 39 V C -0.555 175.567 176.094 0.047 0.000 1.038 39 V CA -0.602 61.696 62.300 -0.005 0.000 0.887 39 V CB 1.576 33.297 31.823 -0.170 0.000 0.991 39 V HN 0.857 nan 8.190 nan 0.000 0.434 40 L N 4.663 125.851 121.223 -0.058 0.000 2.322 40 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 40 L C -1.256 175.428 176.870 -0.310 0.000 1.014 40 L CA -0.035 54.730 54.840 -0.126 0.000 0.815 40 L CB 1.317 43.304 42.059 -0.119 0.000 1.247 40 L HN 0.464 nan 8.230 nan 0.000 0.421 41 F N 4.813 124.792 119.950 0.048 0.000 2.427 41 F HA 0.644 5.171 4.527 -0.000 0.000 0.348 41 F C -0.306 175.505 175.800 0.018 0.000 1.125 41 F CA -0.677 57.350 58.000 0.045 0.000 0.989 41 F CB 1.871 40.922 39.000 0.085 0.000 1.165 41 F HN 0.087 nan 8.300 nan 0.000 0.442 42 V N 2.971 122.994 119.914 0.182 0.000 2.577 42 V HA 0.895 5.015 4.120 -0.000 0.000 0.303 42 V C -0.563 175.585 176.094 0.090 0.000 1.042 42 V CA -0.867 61.495 62.300 0.103 0.000 0.872 42 V CB 1.521 33.368 31.823 0.040 0.000 0.998 42 V HN 0.865 nan 8.190 nan 0.000 0.423 43 A N 3.545 126.411 122.820 0.076 0.000 2.475 43 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 43 A C -0.470 177.142 177.584 0.046 0.000 1.059 43 A CA -0.785 51.285 52.037 0.056 0.000 0.710 43 A CB 1.358 20.389 19.000 0.052 0.000 1.288 43 A HN 0.948 nan 8.150 nan 0.000 0.408 44 E N 1.800 122.022 120.200 0.037 0.000 2.223 44 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 44 E C -0.760 175.865 176.600 0.043 0.000 1.046 44 E CA -0.563 55.857 56.400 0.033 0.000 0.857 44 E CB 0.793 30.509 29.700 0.026 0.000 1.055 44 E HN 0.402 nan 8.360 nan 0.000 0.409 45 N N 4.752 123.476 118.700 0.041 0.000 2.599 45 N HA 0.124 4.864 4.740 -0.000 0.000 0.283 45 N C -2.182 173.346 175.510 0.031 0.000 1.160 45 N CA -1.883 51.196 53.050 0.047 0.000 0.869 45 N CB 1.738 40.264 38.487 0.066 0.000 1.448 45 N HN 0.264 nan 8.380 nan 0.000 0.535 46 P HA -0.070 nan 4.420 nan 0.000 0.216 46 P C 0.693 177.995 177.300 0.003 0.000 1.153 46 P CA 0.625 63.731 63.100 0.010 0.000 0.844 46 P CB 0.257 31.960 31.700 0.004 0.000 0.787 47 S N -0.320 115.377 115.700 -0.005 0.000 2.573 47 S HA 0.048 4.518 4.470 -0.000 0.000 0.277 47 S C 1.264 175.861 174.600 -0.005 0.000 1.346 47 S CA -0.390 57.797 58.200 -0.022 0.000 1.034 47 S CB 0.559 63.723 63.200 -0.060 0.000 0.879 47 S HN 0.064 nan 8.310 nan 0.000 0.528 48 R N 1.680 122.174 120.500 -0.009 0.000 2.335 48 R HA 0.253 4.593 4.340 -0.000 0.000 0.210 48 R C 1.231 177.537 176.300 0.010 0.000 0.892 48 R CA 0.561 56.665 56.100 0.007 0.000 1.048 48 R CB -0.077 30.227 30.300 0.006 0.000 1.067 48 R HN 0.600 nan 8.270 nan 0.000 0.524 49 S N 0.091 115.783 115.700 -0.014 0.000 2.497 49 S HA 0.284 4.754 4.470 -0.000 0.000 0.218 49 S C 0.171 174.761 174.600 -0.016 0.000 1.023 49 S CA -0.191 58.002 58.200 -0.011 0.000 0.913 49 S CB 0.496 63.675 63.200 -0.035 0.000 0.800 49 S HN 0.148 nan 8.310 nan 0.000 0.505 50 L N 4.018 125.200 121.223 -0.068 0.000 2.262 50 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 50 L C 0.289 177.234 176.870 0.125 0.000 1.035 50 L CA -0.624 54.151 54.840 -0.109 0.000 0.820 50 L CB 0.731 42.480 42.059 -0.518 0.000 1.204 50 L HN 0.266 nan 8.230 nan 0.000 0.424 51 Q N 3.239 123.219 119.800 0.301 0.000 2.354 51 Q HA 0.284 4.624 4.340 -0.000 0.000 0.244 51 Q C -0.556 175.730 176.000 0.476 0.000 0.969 51 Q CA -0.405 55.594 55.803 0.326 0.000 0.885 51 Q CB 1.807 30.713 28.738 0.280 0.000 1.241 51 Q HN 0.604 nan 8.270 nan 0.000 0.461 52 K N 1.506 122.078 120.400 0.288 0.000 2.481 52 K HA 0.380 4.700 4.320 -0.000 0.000 0.210 52 K C -0.232 176.346 176.600 -0.038 0.000 1.161 52 K CA 0.017 56.376 56.287 0.121 0.000 1.023 52 K CB 0.963 33.489 32.500 0.043 0.000 0.971 52 K HN 0.563 nan 8.250 nan 0.000 0.577 53 I N 0.965 121.576 120.570 0.067 0.000 2.447 53 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 53 I C -0.712 175.475 176.117 0.118 0.000 1.023 53 I CA -0.523 60.773 61.300 -0.008 0.000 1.083 53 I CB 2.159 40.163 38.000 0.006 0.000 1.245 53 I HN -0.134 nan 8.210 nan 0.000 0.434 54 S N 3.462 119.158 115.700 -0.007 0.000 2.618 54 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 54 S C -1.014 173.134 174.600 -0.753 0.000 1.138 54 S CA -0.743 57.275 58.200 -0.302 0.000 0.844 54 S CB 2.464 65.600 63.200 -0.107 0.000 1.127 54 S HN 0.678 nan 8.310 nan 0.000 0.474 55 E N 1.129 120.650 120.200 -1.132 0.000 2.289 55 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 55 E C -0.075 176.354 176.600 -0.285 0.000 1.032 55 E CA -0.298 55.602 56.400 -0.832 0.000 0.854 55 E CB 0.443 29.721 29.700 -0.705 0.000 1.046 55 E HN 0.537 nan 8.360 nan 0.000 0.409 56 L N 3.691 124.872 121.223 -0.070 0.000 2.347 56 L HA 0.213 4.553 4.340 -0.000 0.000 0.196 56 L C 0.268 177.252 176.870 0.191 0.000 1.072 56 L CA 0.225 55.090 54.840 0.042 0.000 0.817 56 L CB 0.219 42.353 42.059 0.124 0.000 1.029 56 L HN 0.615 nan 8.230 nan 0.000 0.478 57 Y N -0.736 119.584 120.300 0.033 0.000 2.889 57 Y HA 0.157 4.707 4.550 -0.000 0.000 0.317 57 Y C 0.722 176.674 175.900 0.086 0.000 1.414 57 Y CA -1.101 57.036 58.100 0.060 0.000 1.091 57 Y CB 0.580 39.090 38.460 0.084 0.000 1.358 57 Y HN -0.072 nan 8.280 nan 0.000 0.487 58 D N 0.348 120.626 120.400 -0.204 0.000 2.160 58 D HA -0.191 4.448 4.640 -0.000 0.000 0.189 58 D C 0.835 177.192 176.300 0.095 0.000 1.003 58 D CA 1.942 55.905 54.000 -0.061 0.000 0.846 58 D CB 0.068 40.846 40.800 -0.036 0.000 0.949 58 D HN 0.399 nan 8.370 nan 0.000 0.446 59 R N -0.164 120.414 120.500 0.130 0.000 2.613 59 R HA 0.282 4.622 4.340 -0.000 0.000 0.361 59 R C -0.506 175.891 176.300 0.161 0.000 1.072 59 R CA -0.059 56.101 56.100 0.100 0.000 1.089 59 R CB 1.490 31.747 30.300 -0.071 0.000 1.343 59 R HN -0.002 nan 8.270 nan 0.000 0.571 60 V N 0.552 120.599 119.914 0.223 0.000 2.444 60 V HA 0.570 4.690 4.120 -0.000 0.000 0.294 60 V C 0.355 176.608 176.094 0.265 0.000 1.022 60 V CA -0.867 61.585 62.300 0.252 0.000 0.850 60 V CB 1.788 33.762 31.823 0.253 0.000 0.992 60 V HN 0.325 nan 8.190 nan 0.000 0.426 61 G N 2.832 111.836 108.800 0.341 0.000 2.471 61 G HA2 0.755 4.715 3.960 -0.000 0.000 0.332 61 G HA3 0.755 4.715 3.960 -0.000 0.000 0.332 61 G C -1.669 173.397 174.900 0.277 0.000 1.176 61 G CA -0.560 44.729 45.100 0.315 0.000 0.949 61 G HN 0.556 nan 8.290 nan 0.000 0.488 62 F N 0.615 120.465 119.950 -0.167 0.000 2.561 62 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 62 F C -0.362 175.206 175.800 -0.387 0.000 1.126 62 F CA -0.779 57.117 58.000 -0.173 0.000 0.918 62 F CB 2.060 41.003 39.000 -0.095 0.000 1.199 62 F HN 0.756 nan 8.300 nan 0.000 0.444 63 A N 4.174 126.475 122.820 -0.866 0.000 2.449 63 A HA 0.990 5.310 4.320 -0.000 0.000 0.302 63 A C -1.685 175.315 177.584 -0.974 0.000 1.048 63 A CA -0.114 51.470 52.037 -0.756 0.000 0.708 63 A CB 1.393 20.181 19.000 -0.352 0.000 1.274 63 A HN 1.627 nan 8.150 nan 0.000 0.410 64 A N 0.322 122.602 122.820 -0.900 0.000 2.594 64 A HA 1.001 5.321 4.320 -0.000 0.000 0.291 64 A C -0.556 176.571 177.584 -0.762 0.000 1.105 64 A CA -0.054 51.436 52.037 -0.911 0.000 0.694 64 A CB 1.419 19.707 19.000 -1.186 0.000 1.291 64 A HN 2.579 nan 8.150 nan 0.000 0.410 65 A N -0.276 122.275 122.820 -0.448 0.000 2.422 65 A HA 1.001 5.321 4.320 -0.000 0.000 0.302 65 A C 0.166 177.789 177.584 0.065 0.000 1.041 65 A CA 0.252 52.197 52.037 -0.154 0.000 0.708 65 A CB 1.243 20.201 19.000 -0.070 0.000 1.257 65 A HN 2.839 nan 8.150 nan 0.000 0.414 66 G N 0.583 109.544 108.800 0.267 0.000 2.291 66 G HA2 0.251 4.211 3.960 -0.000 0.000 0.249 66 G HA3 0.251 4.211 3.960 -0.000 0.000 0.249 66 G C -0.790 174.303 174.900 0.322 0.000 1.340 66 G CA -0.428 44.833 45.100 0.268 0.000 1.017 66 G HN 0.843 nan 8.290 nan 0.000 0.470 67 K N 0.378 120.870 120.400 0.153 0.000 2.383 67 K HA 0.402 4.722 4.320 -0.000 0.000 0.286 67 K C 1.210 177.651 176.600 -0.264 0.000 1.051 67 K CA -0.283 55.999 56.287 -0.008 0.000 0.974 67 K CB 0.223 32.669 32.500 -0.090 0.000 0.968 67 K HN 0.417 nan 8.250 nan 0.000 0.475 68 F N 5.258 124.889 119.950 -0.531 0.000 2.025 68 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 68 F C 1.716 177.027 175.800 -0.816 0.000 1.132 68 F CA 2.687 60.034 58.000 -1.088 0.000 1.191 68 F CB -0.489 38.194 39.000 -0.527 0.000 0.963 68 F HN 0.867 nan 8.300 nan 0.000 0.481 69 N N -0.506 117.975 118.700 -0.364 0.000 2.184 69 N HA -0.263 4.476 4.740 -0.000 0.000 0.190 69 N C 1.520 176.771 175.510 -0.432 0.000 1.011 69 N CA 1.929 54.768 53.050 -0.350 0.000 0.867 69 N CB -0.690 37.722 38.487 -0.125 0.000 0.993 69 N HN 0.556 nan 8.380 nan 0.000 0.433 70 E N -0.489 119.427 120.200 -0.473 0.000 2.112 70 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 70 E C 1.288 177.791 176.600 -0.162 0.000 0.979 70 E CA 1.134 57.235 56.400 -0.499 0.000 0.814 70 E CB -0.114 29.082 29.700 -0.840 0.000 0.762 70 E HN 0.739 nan 8.360 nan 0.000 0.460 71 F N -0.383 119.478 119.950 -0.148 0.000 2.743 71 F HA 0.235 4.762 4.527 -0.000 0.000 0.297 71 F C 1.434 177.184 175.800 -0.083 0.000 1.131 71 F CA 0.288 58.285 58.000 -0.006 0.000 1.426 71 F CB -0.303 38.728 39.000 0.053 0.000 1.116 71 F HN -0.165 nan 8.300 nan 0.000 0.583 72 D N 0.595 120.775 120.400 -0.367 0.000 2.234 72 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 72 D C 2.027 178.220 176.300 -0.178 0.000 0.962 72 D CA 0.850 54.627 54.000 -0.372 0.000 0.855 72 D CB -0.295 39.946 40.800 -0.931 0.000 0.951 72 D HN 0.174 nan 8.370 nan 0.000 0.500 73 N N -0.099 118.526 118.700 -0.124 0.000 2.270 73 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 73 N C 1.475 177.025 175.510 0.068 0.000 1.016 73 N CA 0.498 53.542 53.050 -0.009 0.000 0.870 73 N CB -0.076 38.444 38.487 0.054 0.000 0.979 73 N HN 0.179 nan 8.380 nan 0.000 0.431 74 L N 1.230 122.534 121.223 0.136 0.000 2.209 74 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 74 L C 2.492 179.399 176.870 0.061 0.000 1.094 74 L CA 0.876 55.838 54.840 0.204 0.000 0.790 74 L CB -0.816 41.407 42.059 0.274 0.000 0.932 74 L HN 0.152 nan 8.230 nan 0.000 0.447 75 R N -0.459 119.919 120.500 -0.204 0.000 2.081 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 75 R C 2.364 178.496 176.300 -0.280 0.000 1.131 75 R CA 1.306 57.028 56.100 -0.631 0.000 0.960 75 R CB -0.005 29.913 30.300 -0.637 0.000 0.856 75 R HN 0.259 nan 8.270 nan 0.000 0.436 76 R N -0.694 119.722 120.500 -0.140 0.000 2.070 76 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 76 R C 2.421 178.698 176.300 -0.037 0.000 1.137 76 R CA 1.408 57.462 56.100 -0.076 0.000 0.945 76 R CB -0.644 29.627 30.300 -0.048 0.000 0.845 76 R HN 0.372 nan 8.270 nan 0.000 0.430 77 G N 0.056 108.853 108.800 -0.005 0.000 2.450 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 77 G C 1.431 176.325 174.900 -0.010 0.000 1.130 77 G CA 0.908 46.015 45.100 0.012 0.000 0.760 77 G HN 0.475 nan 8.290 nan 0.000 0.557 78 G N 0.734 109.513 108.800 -0.036 0.000 2.403 78 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.216 78 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.216 78 G C 1.702 176.594 174.900 -0.013 0.000 1.154 78 G CA 0.474 45.505 45.100 -0.115 0.000 0.784 78 G HN 0.439 nan 8.290 nan 0.000 0.538 79 I N 0.186 120.742 120.570 -0.023 0.000 2.546 79 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 79 I C 2.892 179.033 176.117 0.041 0.000 1.163 79 I CA 0.808 62.117 61.300 0.016 0.000 1.457 79 I CB -0.074 37.914 38.000 -0.020 0.000 1.092 79 I HN 0.240 nan 8.210 nan 0.000 0.434 80 Q N -0.157 119.662 119.800 0.032 0.000 2.123 80 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 80 Q C 2.116 178.146 176.000 0.049 0.000 0.966 80 Q CA 1.455 57.276 55.803 0.030 0.000 0.845 80 Q CB -0.077 28.675 28.738 0.024 0.000 0.907 80 Q HN 0.483 nan 8.270 nan 0.000 0.439 81 F N 0.875 120.766 119.950 -0.098 0.000 2.206 81 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 81 F C 2.060 177.778 175.800 -0.136 0.000 1.090 81 F CA 1.124 59.055 58.000 -0.116 0.000 1.323 81 F CB -0.088 38.813 39.000 -0.164 0.000 1.028 81 F HN -0.019 nan 8.300 nan 0.000 0.492 82 A N 0.032 122.873 122.820 0.036 0.000 1.873 82 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 82 A C 1.943 179.321 177.584 -0.344 0.000 1.186 82 A CA 1.861 53.754 52.037 -0.239 0.000 0.616 82 A CB -1.007 17.877 19.000 -0.193 0.000 0.823 82 A HN 0.399 nan 8.150 nan 0.000 0.442 83 D N -0.510 119.859 120.400 -0.051 0.000 2.117 83 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 83 D C 1.998 178.303 176.300 0.007 0.000 0.987 83 D CA 1.846 55.903 54.000 0.096 0.000 0.829 83 D CB -0.544 40.316 40.800 0.101 0.000 0.961 83 D HN 0.388 nan 8.370 nan 0.000 0.460 84 T N 0.754 115.254 114.554 -0.090 0.000 2.821 84 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 84 T C 1.877 176.497 174.700 -0.134 0.000 1.046 84 T CA 0.737 62.779 62.100 -0.097 0.000 1.139 84 T CB 0.151 68.932 68.868 -0.144 0.000 0.871 84 T HN 0.099 nan 8.240 nan 0.000 0.454 85 R N 0.644 120.970 120.500 -0.290 0.000 2.119 85 R HA 0.099 4.439 4.340 -0.000 0.000 0.222 85 R C 2.766 179.050 176.300 -0.026 0.000 1.088 85 R CA 1.013 56.996 56.100 -0.195 0.000 0.984 85 R CB -0.867 29.197 30.300 -0.392 0.000 0.884 85 R HN 0.442 nan 8.270 nan 0.000 0.447 86 G N -0.281 108.467 108.800 -0.086 0.000 2.484 86 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 86 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 86 G C 1.225 176.210 174.900 0.142 0.000 1.130 86 G CA 0.166 45.309 45.100 0.073 0.000 0.784 86 G HN 0.282 nan 8.290 nan 0.000 0.543 87 Y N 1.563 121.852 120.300 -0.018 0.000 2.231 87 Y HA 0.307 4.857 4.550 -0.000 0.000 0.294 87 Y C 2.789 178.618 175.900 -0.119 0.000 1.120 87 Y CA 0.845 58.920 58.100 -0.041 0.000 1.141 87 Y CB -0.253 38.176 38.460 -0.052 0.000 1.022 87 Y HN 0.187 nan 8.280 nan 0.000 0.523 88 A N -1.215 121.480 122.820 -0.208 0.000 2.067 88 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 88 A C 0.653 177.780 177.584 -0.762 0.000 1.158 88 A CA 1.379 53.105 52.037 -0.519 0.000 0.661 88 A CB -0.618 18.008 19.000 -0.623 0.000 0.801 88 A HN 0.557 nan 8.150 nan 0.000 0.452 89 Y N -1.892 118.338 120.300 -0.117 0.000 2.443 89 Y HA 0.530 5.080 4.550 -0.000 0.000 0.140 89 Y C -0.009 175.845 175.900 -0.077 0.000 1.476 89 Y CA -0.566 57.479 58.100 -0.092 0.000 1.595 89 Y CB 0.075 38.489 38.460 -0.076 0.000 1.111 89 Y HN 0.155 nan 8.280 nan 0.000 0.340 90 D N -1.408 119.102 120.400 0.183 0.000 2.581 90 D HA 0.358 4.998 4.640 -0.000 0.000 0.232 90 D C 0.367 176.754 176.300 0.145 0.000 1.143 90 D CA -0.508 53.554 54.000 0.104 0.000 0.881 90 D CB 1.586 42.425 40.800 0.066 0.000 1.500 90 D HN 0.252 nan 8.370 nan 0.000 0.458 91 R N 0.807 121.417 120.500 0.183 0.000 2.133 91 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 91 R C 1.415 177.893 176.300 0.296 0.000 1.151 91 R CA 1.155 57.452 56.100 0.327 0.000 0.971 91 R CB -0.137 30.316 30.300 0.254 0.000 0.866 91 R HN 0.240 nan 8.270 nan 0.000 0.447 92 R N 0.766 121.353 120.500 0.146 0.000 2.339 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.199 92 R C 0.791 177.150 176.300 0.098 0.000 1.018 92 R CA 0.855 57.005 56.100 0.082 0.000 1.036 92 R CB 0.041 30.303 30.300 -0.063 0.000 0.899 92 R HN 0.249 nan 8.270 nan 0.000 0.473 93 D N -1.050 119.398 120.400 0.081 0.000 2.360 93 D HA 0.026 4.666 4.640 -0.000 0.000 0.210 93 D C -0.360 175.936 176.300 -0.006 0.000 1.047 93 D CA 0.255 54.260 54.000 0.007 0.000 0.854 93 D CB 0.632 41.394 40.800 -0.063 0.000 0.936 93 D HN -0.059 nan 8.370 nan 0.000 0.514 94 V N 2.012 121.940 119.914 0.024 0.000 2.488 94 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 94 V C 0.727 176.862 176.094 0.067 0.000 1.046 94 V CA 0.046 62.315 62.300 -0.051 0.000 0.986 94 V CB 1.231 32.852 31.823 -0.337 0.000 0.989 94 V HN 0.144 nan 8.190 nan 0.000 0.475 95 T N 1.341 115.928 114.554 0.054 0.000 2.916 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 95 T C 1.169 175.912 174.700 0.071 0.000 1.055 95 T CA -0.000 62.149 62.100 0.082 0.000 1.009 95 T CB 1.863 70.769 68.868 0.063 0.000 1.118 95 T HN 0.628 nan 8.240 nan 0.000 0.497 96 G N 0.753 109.615 108.800 0.103 0.000 2.446 96 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 96 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 96 G C 1.426 176.281 174.900 -0.075 0.000 1.168 96 G CA 0.831 45.997 45.100 0.110 0.000 0.771 96 G HN 0.879 nan 8.290 nan 0.000 0.551 97 R N 0.224 120.662 120.500 -0.104 0.000 2.113 97 R HA -0.187 4.153 4.340 -0.000 0.000 0.244 97 R C 2.697 178.836 176.300 -0.268 0.000 1.142 97 R CA 2.175 58.071 56.100 -0.340 0.000 0.953 97 R CB -0.354 29.884 30.300 -0.104 0.000 0.860 97 R HN 0.494 nan 8.270 nan 0.000 0.438 98 Q N -0.229 119.502 119.800 -0.114 0.000 2.079 98 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 98 Q C 2.165 178.050 176.000 -0.192 0.000 0.974 98 Q CA 1.012 56.767 55.803 -0.080 0.000 0.840 98 Q CB -0.009 28.774 28.738 0.076 0.000 0.898 98 Q HN 0.272 nan 8.270 nan 0.000 0.430 99 L N 0.275 121.402 121.223 -0.159 0.000 2.046 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 99 L C 2.307 178.997 176.870 -0.300 0.000 1.077 99 L CA 1.861 56.525 54.840 -0.293 0.000 0.747 99 L CB -1.513 40.503 42.059 -0.072 0.000 0.896 99 L HN 0.224 nan 8.230 nan 0.000 0.432 100 A N -0.311 122.395 122.820 -0.191 0.000 1.898 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 100 A C 2.139 179.626 177.584 -0.162 0.000 1.181 100 A CA 1.693 53.650 52.037 -0.134 0.000 0.620 100 A CB -0.612 18.117 19.000 -0.451 0.000 0.819 100 A HN 0.459 nan 8.150 nan 0.000 0.442 101 N N 0.314 118.866 118.700 -0.247 0.000 2.223 101 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 101 N C 1.597 176.976 175.510 -0.218 0.000 1.016 101 N CA 1.630 54.562 53.050 -0.197 0.000 0.863 101 N CB -0.241 38.138 38.487 -0.180 0.000 0.983 101 N HN 0.226 nan 8.380 nan 0.000 0.429 102 V N 0.340 120.031 119.914 -0.371 0.000 2.323 102 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 102 V C 1.822 177.736 176.094 -0.300 0.000 1.041 102 V CA 1.201 63.204 62.300 -0.494 0.000 1.025 102 V CB -0.829 30.373 31.823 -1.034 0.000 0.656 102 V HN 0.184 nan 8.190 nan 0.000 0.451 103 Y N 1.004 121.183 120.300 -0.201 0.000 2.151 103 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 103 Y C 2.557 178.405 175.900 -0.088 0.000 1.166 103 Y CA 1.090 59.128 58.100 -0.103 0.000 1.163 103 Y CB -1.315 37.123 38.460 -0.037 0.000 0.974 103 Y HN 0.196 nan 8.280 nan 0.000 0.511 104 A N -0.276 122.578 122.820 0.056 0.000 1.859 104 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 104 A C 2.181 179.752 177.584 -0.022 0.000 1.198 104 A CA 2.202 54.236 52.037 -0.005 0.000 0.629 104 A CB -0.990 17.986 19.000 -0.041 0.000 0.830 104 A HN 0.437 nan 8.150 nan 0.000 0.446 105 Q N -0.835 118.935 119.800 -0.050 0.000 2.096 105 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 105 Q C 2.245 178.226 176.000 -0.032 0.000 0.982 105 Q CA 2.512 58.286 55.803 -0.048 0.000 0.850 105 Q CB -0.520 28.174 28.738 -0.074 0.000 0.901 105 Q HN 0.746 nan 8.270 nan 0.000 0.422 106 T N 0.348 114.883 114.554 -0.032 0.000 2.643 106 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 106 T C 1.745 176.431 174.700 -0.024 0.000 1.045 106 T CA 1.253 63.338 62.100 -0.025 0.000 1.155 106 T CB -0.375 68.495 68.868 0.004 0.000 0.863 106 T HN 0.187 nan 8.240 nan 0.000 0.420 107 L N 0.817 122.045 121.223 0.009 0.000 2.046 107 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 107 L C 3.044 179.948 176.870 0.056 0.000 1.077 107 L CA 1.326 56.177 54.840 0.018 0.000 0.747 107 L CB -1.056 41.030 42.059 0.045 0.000 0.896 107 L HN 0.402 nan 8.230 nan 0.000 0.432 108 G N -0.878 107.937 108.800 0.024 0.000 2.469 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 108 G C 1.574 176.533 174.900 0.098 0.000 1.150 108 G CA 1.481 46.608 45.100 0.044 0.000 0.763 108 G HN 0.302 nan 8.290 nan 0.000 0.561 109 T N 1.018 115.600 114.554 0.046 0.000 2.896 109 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 109 T C 2.411 177.131 174.700 0.034 0.000 1.050 109 T CA 0.621 62.743 62.100 0.037 0.000 1.140 109 T CB -0.085 68.784 68.868 0.001 0.000 0.877 109 T HN 0.243 nan 8.240 nan 0.000 0.457 110 I N 0.538 121.104 120.570 -0.006 0.000 2.208 110 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 110 I C 2.132 178.280 176.117 0.051 0.000 1.097 110 I CA 1.423 62.691 61.300 -0.052 0.000 1.363 110 I CB -0.416 37.438 38.000 -0.243 0.000 1.051 110 I HN 0.156 nan 8.210 nan 0.000 0.413 111 F N 1.670 121.622 119.950 0.003 0.000 2.126 111 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 111 F C 2.486 178.316 175.800 0.050 0.000 1.096 111 F CA 2.089 60.126 58.000 0.062 0.000 1.255 111 F CB -0.369 38.684 39.000 0.090 0.000 0.997 111 F HN -0.044 nan 8.300 nan 0.000 0.479 112 T N -0.780 113.850 114.554 0.127 0.000 3.035 112 T HA -0.024 4.326 4.350 -0.000 0.000 0.259 112 T C 1.450 176.140 174.700 -0.016 0.000 1.078 112 T CA 1.166 63.294 62.100 0.048 0.000 1.132 112 T CB 0.031 68.969 68.868 0.116 0.000 0.900 112 T HN 0.223 nan 8.240 nan 0.000 0.480 113 E N 0.311 120.506 120.200 -0.009 0.000 2.485 113 E HA 0.210 4.560 4.350 -0.000 0.000 0.213 113 E C 0.796 177.383 176.600 -0.022 0.000 0.923 113 E CA 0.072 56.464 56.400 -0.014 0.000 1.054 113 E CB 0.314 30.013 29.700 -0.001 0.000 1.077 113 E HN 0.457 nan 8.360 nan 0.000 0.509 114 Q N 0.250 120.035 119.800 -0.025 0.000 2.407 114 Q HA 0.361 4.701 4.340 -0.000 0.000 0.214 114 Q C 1.187 177.175 176.000 -0.019 0.000 1.043 114 Q CA 0.235 56.033 55.803 -0.008 0.000 0.983 114 Q CB 0.898 29.648 28.738 0.020 0.000 1.211 114 Q HN 0.054 nan 8.270 nan 0.000 0.564 115 A N 1.110 123.931 122.820 0.002 0.000 1.855 115 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 115 A C 0.857 178.429 177.584 -0.019 0.000 1.191 115 A CA 1.516 53.548 52.037 -0.008 0.000 0.613 115 A CB 0.048 19.052 19.000 0.007 0.000 0.829 115 A HN 0.550 nan 8.150 nan 0.000 0.442 116 K N 0.034 120.441 120.400 0.011 0.000 2.316 116 K HA 0.472 4.792 4.320 -0.000 0.000 0.251 116 K C -3.025 173.613 176.600 0.063 0.000 0.934 116 K CA -2.371 53.924 56.287 0.012 0.000 0.802 116 K CB 2.188 34.703 32.500 0.025 0.000 1.171 116 K HN 0.069 nan 8.250 nan 0.000 0.426 117 P HA 0.093 nan 4.420 nan 0.000 0.279 117 P C -1.043 176.456 177.300 0.332 0.000 1.282 117 P CA -0.379 62.820 63.100 0.165 0.000 0.788 117 P CB 0.383 32.171 31.700 0.146 0.000 1.139 118 Y N -0.064 120.331 120.300 0.159 0.000 2.316 118 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 118 Y C 1.041 177.019 175.900 0.131 0.000 1.083 118 Y CA -0.277 57.901 58.100 0.130 0.000 1.206 118 Y CB 0.267 38.814 38.460 0.145 0.000 1.195 118 Y HN 0.311 nan 8.280 nan 0.000 0.497 119 E N 3.582 123.859 120.200 0.129 0.000 1.979 119 E HA 0.356 4.706 4.350 -0.000 0.000 0.285 119 E C -0.848 175.831 176.600 0.131 0.000 1.188 119 E CA -0.316 56.131 56.400 0.078 0.000 1.214 119 E CB 0.061 29.769 29.700 0.012 0.000 1.210 119 E HN 0.386 nan 8.360 nan 0.000 0.477 120 V N -1.388 118.655 119.914 0.216 0.000 3.147 120 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 120 V C -0.976 175.224 176.094 0.176 0.000 1.209 120 V CA -1.063 61.362 62.300 0.208 0.000 1.023 120 V CB 2.434 34.415 31.823 0.263 0.000 1.059 120 V HN 0.294 nan 8.190 nan 0.000 0.435 121 E N 1.577 121.818 120.200 0.068 0.000 2.275 121 E HA 0.771 5.121 4.350 -0.000 0.000 0.270 121 E C -1.688 174.832 176.600 -0.133 0.000 0.882 121 E CA -0.753 55.652 56.400 0.008 0.000 0.758 121 E CB 2.086 31.803 29.700 0.028 0.000 1.195 121 E HN 0.885 nan 8.360 nan 0.000 0.419 122 L N 1.086 122.207 121.223 -0.170 0.000 2.359 122 L HA 0.782 5.121 4.340 -0.000 0.000 0.256 122 L C -1.132 175.598 176.870 -0.232 0.000 1.026 122 L CA -1.052 53.591 54.840 -0.329 0.000 0.828 122 L CB 1.562 43.311 42.059 -0.517 0.000 1.406 122 L HN 0.544 nan 8.230 nan 0.000 0.413 123 C N 1.262 120.382 119.300 -0.300 0.000 2.369 123 C HA 0.886 5.346 4.460 -0.000 0.000 0.322 123 C C -0.517 174.472 174.990 -0.003 0.000 1.258 123 C CA -0.332 58.635 59.018 -0.084 0.000 1.487 123 C CB 1.014 28.759 27.740 0.010 0.000 2.165 123 C HN 0.656 nan 8.230 nan 0.000 0.483 124 V N 5.841 125.865 119.914 0.184 0.000 2.384 124 V HA 0.793 4.913 4.120 -0.000 0.000 0.287 124 V C 0.466 176.776 176.094 0.360 0.000 1.020 124 V CA -0.071 62.413 62.300 0.307 0.000 0.850 124 V CB 1.339 33.364 31.823 0.336 0.000 0.987 124 V HN 1.129 nan 8.190 nan 0.000 0.436 125 A N 4.187 127.239 122.820 0.387 0.000 2.365 125 A HA 0.871 5.191 4.320 -0.000 0.000 0.318 125 A C -0.619 177.138 177.584 0.288 0.000 1.091 125 A CA -0.608 51.625 52.037 0.326 0.000 0.763 125 A CB 1.529 20.743 19.000 0.357 0.000 1.248 125 A HN 0.810 nan 8.150 nan 0.000 0.442 126 E N 1.435 121.752 120.200 0.196 0.000 2.246 126 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 126 E C -0.827 175.813 176.600 0.068 0.000 0.880 126 E CA -0.666 55.822 56.400 0.148 0.000 0.762 126 E CB 1.802 31.594 29.700 0.153 0.000 1.180 126 E HN 0.754 nan 8.360 nan 0.000 0.416 127 V N 1.007 120.947 119.914 0.044 0.000 3.234 127 V HA 0.896 5.016 4.120 -0.000 0.000 0.317 127 V C 0.374 176.434 176.094 -0.057 0.000 1.081 127 V CA -0.485 61.809 62.300 -0.009 0.000 1.037 127 V CB 1.188 33.009 31.823 -0.004 0.000 1.148 127 V HN 0.759 nan 8.190 nan 0.000 0.453 128 A N 0.196 122.981 122.820 -0.057 0.000 2.313 128 A HA 0.452 4.772 4.320 -0.000 0.000 0.261 128 A C 0.290 177.833 177.584 -0.068 0.000 1.090 128 A CA -0.456 51.544 52.037 -0.063 0.000 0.807 128 A CB -0.273 18.717 19.000 -0.017 0.000 1.055 128 A HN 0.999 nan 8.150 nan 0.000 0.492 129 H N -0.600 118.511 119.070 0.069 0.000 2.690 129 H HA 0.058 4.614 4.556 -0.000 0.000 0.365 129 H C -0.514 174.878 175.328 0.106 0.000 1.142 129 H CA 0.505 56.615 56.048 0.103 0.000 1.417 129 H CB 0.337 30.159 29.762 0.099 0.000 1.446 129 H HN 0.638 nan 8.280 nan 0.000 0.599 130 Y N 1.134 121.533 120.300 0.165 0.000 2.887 130 Y HA -0.061 4.489 4.550 -0.000 0.000 0.350 130 Y C 1.407 177.355 175.900 0.080 0.000 1.294 130 Y CA 1.741 59.897 58.100 0.094 0.000 1.622 130 Y CB -0.333 38.175 38.460 0.080 0.000 1.201 130 Y HN 0.967 nan 8.280 nan 0.000 0.546 131 G N 3.531 112.064 108.800 -0.446 0.000 2.284 131 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.230 131 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.230 131 G C 0.327 175.163 174.900 -0.106 0.000 1.021 131 G CA 0.187 45.114 45.100 -0.289 0.000 0.619 131 G HN 0.614 nan 8.290 nan 0.000 0.510 132 E N 0.702 120.889 120.200 -0.020 0.000 2.397 132 E HA 0.505 4.855 4.350 -0.000 0.000 0.254 132 E C 0.164 176.750 176.600 -0.024 0.000 1.231 132 E CA 0.463 56.868 56.400 0.009 0.000 0.954 132 E CB 0.424 30.167 29.700 0.072 0.000 1.024 132 E HN 0.494 nan 8.360 nan 0.000 0.481 133 T N -0.888 113.658 114.554 -0.013 0.000 3.038 133 T HA 0.436 4.786 4.350 -0.000 0.000 0.344 133 T C -0.643 174.049 174.700 -0.014 0.000 1.054 133 T CA -0.976 61.109 62.100 -0.026 0.000 1.092 133 T CB 0.552 69.403 68.868 -0.029 0.000 1.031 133 T HN 0.376 nan 8.240 nan 0.000 0.482 134 K N 2.427 122.817 120.400 -0.017 0.000 2.464 134 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 134 K C -0.445 176.137 176.600 -0.029 0.000 0.933 134 K CA -0.916 55.364 56.287 -0.012 0.000 0.801 134 K CB 1.915 34.418 32.500 0.006 0.000 1.271 134 K HN 0.479 nan 8.250 nan 0.000 0.430 135 R N 3.183 123.663 120.500 -0.033 0.000 2.537 135 R HA 0.146 4.486 4.340 -0.000 0.000 0.280 135 R C -2.193 174.071 176.300 -0.059 0.000 1.058 135 R CA -1.480 54.590 56.100 -0.049 0.000 1.057 135 R CB 0.076 30.341 30.300 -0.059 0.000 0.973 135 R HN 0.417 nan 8.270 nan 0.000 0.438 136 P HA -0.029 nan 4.420 nan 0.000 0.267 136 P C -0.855 176.384 177.300 -0.101 0.000 1.200 136 P CA 0.356 63.413 63.100 -0.070 0.000 0.772 136 P CB 0.592 32.245 31.700 -0.077 0.000 0.855 137 E N 1.662 121.815 120.200 -0.079 0.000 2.199 137 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 137 E C -0.803 175.682 176.600 -0.192 0.000 0.899 137 E CA -0.632 55.668 56.400 -0.166 0.000 0.772 137 E CB 1.312 30.980 29.700 -0.053 0.000 1.155 137 E HN 0.295 nan 8.360 nan 0.000 0.408 138 L N 3.029 124.013 121.223 -0.399 0.000 2.385 138 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 138 L C -1.288 175.295 176.870 -0.479 0.000 0.990 138 L CA -0.837 53.837 54.840 -0.276 0.000 0.821 138 L CB 1.066 43.000 42.059 -0.209 0.000 1.279 138 L HN 0.521 nan 8.230 nan 0.000 0.412 139 Y N 1.353 121.651 120.300 -0.002 0.000 2.462 139 Y HA 0.638 5.187 4.550 -0.000 0.000 0.346 139 Y C -0.288 175.598 175.900 -0.022 0.000 0.976 139 Y CA -0.746 57.346 58.100 -0.013 0.000 1.044 139 Y CB 2.322 40.791 38.460 0.016 0.000 1.230 139 Y HN 0.448 nan 8.280 nan 0.000 0.455 140 R N 2.628 123.193 120.500 0.108 0.000 2.599 140 R HA 0.786 5.126 4.340 -0.000 0.000 0.295 140 R C -2.078 174.236 176.300 0.023 0.000 0.963 140 R CA -0.706 55.411 56.100 0.029 0.000 0.883 140 R CB 0.983 31.271 30.300 -0.019 0.000 1.171 140 R HN 0.713 nan 8.270 nan 0.000 0.450 141 I N 3.101 123.662 120.570 -0.015 0.000 2.436 141 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 141 I C 0.434 176.509 176.117 -0.070 0.000 1.010 141 I CA -0.459 60.821 61.300 -0.033 0.000 1.098 141 I CB 2.103 40.100 38.000 -0.005 0.000 1.266 141 I HN 0.694 nan 8.210 nan 0.000 0.434 142 T N 1.411 115.887 114.554 -0.130 0.000 2.816 142 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 142 T C 1.235 175.812 174.700 -0.205 0.000 0.993 142 T CA -0.208 61.758 62.100 -0.224 0.000 0.994 142 T CB 0.470 69.075 68.868 -0.439 0.000 1.025 142 T HN 0.589 nan 8.240 nan 0.000 0.529 143 Y N 0.402 120.689 120.300 -0.022 0.000 2.333 143 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 143 Y C 1.882 177.747 175.900 -0.059 0.000 1.144 143 Y CA 1.215 59.340 58.100 0.042 0.000 1.228 143 Y CB -0.936 37.598 38.460 0.122 0.000 0.985 143 Y HN 0.692 nan 8.280 nan 0.000 0.542 144 D N -0.285 119.698 120.400 -0.694 0.000 2.340 144 D HA 0.105 4.744 4.640 -0.000 0.000 0.220 144 D C 1.684 177.726 176.300 -0.429 0.000 1.039 144 D CA 0.770 54.244 54.000 -0.876 0.000 0.866 144 D CB -0.020 40.055 40.800 -1.208 0.000 0.913 144 D HN 0.585 nan 8.370 nan 0.000 0.523 145 G N 0.203 108.844 108.800 -0.264 0.000 2.157 145 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 145 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 145 G C 0.244 175.055 174.900 -0.148 0.000 0.982 145 G CA 0.171 45.184 45.100 -0.144 0.000 0.650 145 G HN 0.403 nan 8.290 nan 0.000 0.527 146 S N -0.076 115.496 115.700 -0.212 0.000 2.572 146 S HA 0.597 5.067 4.470 -0.000 0.000 0.279 146 S C 0.226 174.763 174.600 -0.104 0.000 1.341 146 S CA 0.292 58.394 58.200 -0.162 0.000 1.043 146 S CB 1.867 64.945 63.200 -0.204 0.000 0.887 146 S HN 0.799 nan 8.310 nan 0.000 0.516 147 I N 1.362 121.897 120.570 -0.059 0.000 2.582 147 I HA 0.698 4.868 4.170 -0.000 0.000 0.292 147 I C -0.935 175.192 176.117 0.017 0.000 1.066 147 I CA -0.764 60.530 61.300 -0.010 0.000 1.053 147 I CB 1.459 39.460 38.000 0.001 0.000 1.241 147 I HN 0.700 nan 8.210 nan 0.000 0.421 148 A N 4.939 127.784 122.820 0.043 0.000 2.371 148 A HA 0.505 4.825 4.320 -0.000 0.000 0.311 148 A C -1.420 176.178 177.584 0.024 0.000 1.068 148 A CA -0.550 51.495 52.037 0.014 0.000 0.744 148 A CB 1.402 20.380 19.000 -0.037 0.000 1.239 148 A HN 0.674 nan 8.150 nan 0.000 0.435 149 D N 1.996 122.372 120.400 -0.041 0.000 2.428 149 D HA 0.283 4.923 4.640 -0.000 0.000 0.221 149 D C -0.601 175.548 176.300 -0.252 0.000 1.123 149 D CA -0.002 53.877 54.000 -0.202 0.000 0.869 149 D CB 0.649 41.374 40.800 -0.125 0.000 1.032 149 D HN 0.336 nan 8.370 nan 0.000 0.506 150 E N 4.031 124.040 120.200 -0.318 0.000 2.167 150 E HA 0.219 4.569 4.350 -0.000 0.000 0.284 150 E C -1.625 174.749 176.600 -0.378 0.000 1.016 150 E CA -2.043 54.164 56.400 -0.321 0.000 0.817 150 E CB 1.507 31.020 29.700 -0.311 0.000 1.080 150 E HN 0.323 nan 8.360 nan 0.000 0.397 151 P HA -0.034 nan 4.420 nan 0.000 0.218 151 P C 0.366 177.181 177.300 -0.807 0.000 1.152 151 P CA 1.329 64.092 63.100 -0.562 0.000 0.826 151 P CB 0.356 31.748 31.700 -0.513 0.000 0.790 152 H N -3.535 115.304 119.070 -0.386 0.000 2.824 152 H HA 0.321 4.877 4.556 -0.000 0.000 0.238 152 H C 0.278 175.348 175.328 -0.431 0.000 0.931 152 H CA -0.061 55.737 56.048 -0.418 0.000 1.090 152 H CB 0.393 29.822 29.762 -0.555 0.000 1.433 152 H HN 0.082 nan 8.280 nan 0.000 0.437 153 F N -1.570 118.225 119.950 -0.258 0.000 2.713 153 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 153 F C -1.782 173.929 175.800 -0.148 0.000 1.141 153 F CA -1.533 56.329 58.000 -0.231 0.000 0.939 153 F CB 1.121 39.952 39.000 -0.282 0.000 1.325 153 F HN -0.277 nan 8.300 nan 0.000 0.453 154 V N 1.752 121.722 119.914 0.094 0.000 2.841 154 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 154 V C -1.162 175.011 176.094 0.132 0.000 1.090 154 V CA -0.822 61.508 62.300 0.049 0.000 0.930 154 V CB 2.151 33.967 31.823 -0.012 0.000 1.014 154 V HN 0.822 nan 8.190 nan 0.000 0.425 155 V N 5.249 125.229 119.914 0.110 0.000 2.638 155 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 155 V C -0.482 175.636 176.094 0.041 0.000 1.052 155 V CA -0.396 61.953 62.300 0.082 0.000 0.885 155 V CB 1.838 33.720 31.823 0.099 0.000 0.999 155 V HN 0.925 nan 8.190 nan 0.000 0.424 156 M N 2.529 122.142 119.600 0.021 0.000 2.520 156 M HA 0.841 5.321 4.480 -0.000 0.000 0.283 156 M C -0.049 176.254 176.300 0.005 0.000 1.237 156 M CA -0.337 54.966 55.300 0.005 0.000 0.885 156 M CB 2.555 35.137 32.600 -0.030 0.000 1.727 156 M HN 1.014 nan 8.290 nan 0.000 0.468 157 G N 0.506 109.317 108.800 0.017 0.000 2.785 157 G HA2 0.410 4.369 3.960 -0.000 0.000 0.686 157 G HA3 0.410 4.369 3.960 -0.000 0.000 0.686 157 G C 0.067 174.985 174.900 0.030 0.000 1.155 157 G CA -0.172 44.943 45.100 0.025 0.000 0.760 157 G HN 1.756 nan 8.290 nan 0.000 0.624 158 G N 0.467 109.288 108.800 0.035 0.000 2.594 158 G HA2 0.228 4.188 3.960 -0.000 0.000 0.297 158 G HA3 0.228 4.188 3.960 -0.000 0.000 0.297 158 G C 0.811 175.728 174.900 0.028 0.000 1.273 158 G CA 1.502 46.620 45.100 0.030 0.000 0.974 158 G HN 2.761 nan 8.290 nan 0.000 0.552 159 T N -2.002 112.566 114.554 0.023 0.000 2.738 159 T HA 0.573 4.923 4.350 -0.000 0.000 0.298 159 T C 1.394 176.106 174.700 0.021 0.000 0.962 159 T CA 0.744 62.857 62.100 0.022 0.000 0.972 159 T CB 1.234 70.112 68.868 0.017 0.000 0.928 159 T HN 1.470 nan 8.240 nan 0.000 0.474 160 T N 0.839 115.408 114.554 0.026 0.000 2.901 160 T HA 0.006 4.355 4.350 -0.000 0.000 0.252 160 T C 1.518 176.234 174.700 0.027 0.000 1.035 160 T CA 0.297 62.414 62.100 0.028 0.000 1.142 160 T CB -0.372 68.518 68.868 0.038 0.000 0.869 160 T HN 0.470 nan 8.240 nan 0.000 0.442 161 E N 2.826 123.043 120.200 0.028 0.000 2.149 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.215 161 E C -0.303 176.307 176.600 0.016 0.000 1.055 161 E CA 2.312 58.727 56.400 0.026 0.000 0.870 161 E CB -1.759 27.955 29.700 0.022 0.000 0.764 161 E HN 0.494 nan 8.360 nan 0.000 0.463 162 P HA -0.165 nan 4.420 nan 0.000 0.213 162 P C 1.618 178.909 177.300 -0.015 0.000 1.170 162 P CA 1.567 64.665 63.100 -0.002 0.000 0.902 162 P CB -0.165 31.534 31.700 -0.002 0.000 0.789 163 I N -0.115 120.446 120.570 -0.015 0.000 2.208 163 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 163 I C 2.683 178.764 176.117 -0.060 0.000 1.097 163 I CA 1.751 63.030 61.300 -0.035 0.000 1.363 163 I CB -1.251 36.738 38.000 -0.019 0.000 1.051 163 I HN -0.074 nan 8.210 nan 0.000 0.413 164 A N 1.523 124.338 122.820 -0.009 0.000 1.858 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 164 A C 2.153 179.735 177.584 -0.002 0.000 1.190 164 A CA 2.008 54.067 52.037 0.037 0.000 0.617 164 A CB -0.744 18.317 19.000 0.103 0.000 0.827 164 A HN 0.443 nan 8.150 nan 0.000 0.443 165 N N 0.434 119.136 118.700 0.004 0.000 2.084 165 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 165 N C 1.976 177.459 175.510 -0.045 0.000 1.030 165 N CA 1.533 54.583 53.050 -0.000 0.000 0.849 165 N CB -0.657 37.834 38.487 0.007 0.000 1.012 165 N HN 0.464 nan 8.380 nan 0.000 0.423 166 A N 1.280 124.062 122.820 -0.062 0.000 1.927 166 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 166 A C 2.205 179.708 177.584 -0.136 0.000 1.185 166 A CA 1.261 53.250 52.037 -0.080 0.000 0.639 166 A CB -0.641 18.314 19.000 -0.075 0.000 0.820 166 A HN 0.162 nan 8.150 nan 0.000 0.451 167 L N -0.552 120.522 121.223 -0.249 0.000 2.131 167 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 167 L C 2.308 178.942 176.870 -0.395 0.000 1.087 167 L CA 2.188 56.744 54.840 -0.472 0.000 0.767 167 L CB -0.694 40.777 42.059 -0.980 0.000 0.917 167 L HN 0.511 nan 8.230 nan 0.000 0.441 168 K N -0.327 119.951 120.400 -0.205 0.000 2.063 168 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 168 K C 1.862 178.484 176.600 0.036 0.000 1.048 168 K CA 1.736 58.056 56.287 0.055 0.000 0.928 168 K CB 0.047 32.624 32.500 0.128 0.000 0.713 168 K HN 0.388 nan 8.250 nan 0.000 0.442 169 E N -0.209 119.985 120.200 -0.011 0.000 2.072 169 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 169 E C 1.639 178.232 176.600 -0.012 0.000 0.985 169 E CA 1.522 57.918 56.400 -0.007 0.000 0.801 169 E CB 0.113 29.803 29.700 -0.017 0.000 0.750 169 E HN 0.374 nan 8.360 nan 0.000 0.452 170 S N -0.422 115.261 115.700 -0.028 0.000 2.557 170 S HA 0.022 4.492 4.470 -0.000 0.000 0.223 170 S C 0.193 174.800 174.600 0.011 0.000 0.969 170 S CA -0.639 57.547 58.200 -0.024 0.000 0.927 170 S CB -0.170 63.006 63.200 -0.040 0.000 0.806 170 S HN 0.197 nan 8.310 nan 0.000 0.489 171 Y N 3.192 123.430 120.300 -0.104 0.000 2.597 171 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 171 Y C 0.074 175.949 175.900 -0.042 0.000 1.216 171 Y CA -0.844 57.213 58.100 -0.071 0.000 1.463 171 Y CB 0.196 38.649 38.460 -0.011 0.000 1.303 171 Y HN 0.350 nan 8.280 nan 0.000 0.576 172 A N 5.794 128.150 122.820 -0.774 0.000 2.343 172 A HA 0.348 4.667 4.320 -0.000 0.000 0.316 172 A C 0.867 177.814 177.584 -1.061 0.000 1.104 172 A CA -0.483 51.145 52.037 -0.681 0.000 0.768 172 A CB 0.891 19.724 19.000 -0.278 0.000 1.213 172 A HN 0.957 nan 8.150 nan 0.000 0.456 173 E N 1.436 121.236 120.200 -0.667 0.000 2.077 173 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 173 E C -0.219 176.331 176.600 -0.084 0.000 0.989 173 E CA 1.245 57.449 56.400 -0.327 0.000 0.800 173 E CB 0.088 29.719 29.700 -0.115 0.000 0.746 173 E HN 0.651 nan 8.360 nan 0.000 0.452 174 N N -0.157 118.496 118.700 -0.077 0.000 2.765 174 N HA 0.254 4.994 4.740 -0.000 0.000 0.277 174 N C -1.457 174.072 175.510 0.032 0.000 1.750 174 N CA -0.057 53.001 53.050 0.013 0.000 0.827 174 N CB 1.382 39.873 38.487 0.005 0.000 1.200 174 N HN 0.094 nan 8.380 nan 0.000 0.494 175 A N 0.141 122.994 122.820 0.055 0.000 2.407 175 A HA 0.490 4.810 4.320 -0.000 0.000 0.248 175 A C 0.785 178.434 177.584 0.108 0.000 1.082 175 A CA -0.027 52.039 52.037 0.049 0.000 0.785 175 A CB 0.371 19.387 19.000 0.027 0.000 1.020 175 A HN 0.311 nan 8.150 nan 0.000 0.489 176 S N 0.055 115.783 115.700 0.047 0.000 2.589 176 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 176 S C 1.487 176.062 174.600 -0.042 0.000 1.342 176 S CA -0.135 58.094 58.200 0.049 0.000 1.005 176 S CB 0.611 63.819 63.200 0.014 0.000 0.909 176 S HN 0.814 nan 8.310 nan 0.000 0.555 177 L N 2.855 124.017 121.223 -0.102 0.000 2.046 177 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 177 L C 2.179 178.915 176.870 -0.223 0.000 1.077 177 L CA 2.111 56.737 54.840 -0.356 0.000 0.747 177 L CB -1.447 40.447 42.059 -0.274 0.000 0.896 177 L HN 0.808 nan 8.230 nan 0.000 0.432 178 T N -0.738 113.747 114.554 -0.115 0.000 2.708 178 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 178 T C 1.528 176.181 174.700 -0.078 0.000 1.037 178 T CA 1.435 63.484 62.100 -0.084 0.000 1.146 178 T CB -0.465 68.374 68.868 -0.049 0.000 0.865 178 T HN 0.388 nan 8.240 nan 0.000 0.435 179 D N 1.573 121.934 120.400 -0.065 0.000 2.117 179 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 179 D C 2.436 178.700 176.300 -0.059 0.000 0.987 179 D CA 1.288 55.257 54.000 -0.051 0.000 0.829 179 D CB -0.499 40.279 40.800 -0.036 0.000 0.961 179 D HN 0.421 nan 8.370 nan 0.000 0.460 180 A N 0.947 123.718 122.820 -0.081 0.000 1.902 180 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 180 A C 2.171 179.701 177.584 -0.091 0.000 1.181 180 A CA 1.042 53.035 52.037 -0.073 0.000 0.623 180 A CB -0.674 18.255 19.000 -0.118 0.000 0.818 180 A HN 0.251 nan 8.150 nan 0.000 0.443 181 L N 0.905 122.052 121.223 -0.126 0.000 2.046 181 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 181 L C 2.543 179.374 176.870 -0.065 0.000 1.077 181 L CA 2.658 57.438 54.840 -0.100 0.000 0.747 181 L CB -0.691 41.305 42.059 -0.105 0.000 0.896 181 L HN 0.575 nan 8.230 nan 0.000 0.432 182 R N -0.012 120.453 120.500 -0.058 0.000 2.081 182 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 182 R C 2.149 178.424 176.300 -0.042 0.000 1.131 182 R CA 2.272 58.346 56.100 -0.044 0.000 0.960 182 R CB -1.097 29.180 30.300 -0.039 0.000 0.856 182 R HN 0.482 nan 8.270 nan 0.000 0.436 183 I N 1.629 122.173 120.570 -0.044 0.000 2.226 183 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 183 I C 2.817 178.900 176.117 -0.055 0.000 1.100 183 I CA 1.391 62.665 61.300 -0.044 0.000 1.374 183 I CB -0.561 37.421 38.000 -0.030 0.000 1.057 183 I HN 0.385 nan 8.210 nan 0.000 0.413 184 A N 0.743 123.531 122.820 -0.054 0.000 1.902 184 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 184 A C 2.446 180.003 177.584 -0.045 0.000 1.181 184 A CA 1.790 53.792 52.037 -0.058 0.000 0.623 184 A CB -0.957 18.014 19.000 -0.048 0.000 0.818 184 A HN 0.249 nan 8.150 nan 0.000 0.443 185 V N -0.062 119.829 119.914 -0.038 0.000 2.343 185 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 185 V C 3.018 179.094 176.094 -0.030 0.000 1.051 185 V CA 1.882 64.165 62.300 -0.028 0.000 1.036 185 V CB -1.396 30.412 31.823 -0.025 0.000 0.654 185 V HN 0.606 nan 8.190 nan 0.000 0.451 186 A N 0.241 123.040 122.820 -0.036 0.000 1.877 186 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 186 A C 2.452 180.011 177.584 -0.041 0.000 1.186 186 A CA 2.161 54.177 52.037 -0.035 0.000 0.620 186 A CB -0.855 18.122 19.000 -0.038 0.000 0.822 186 A HN 0.573 nan 8.150 nan 0.000 0.443 187 A N -0.239 122.547 122.820 -0.056 0.000 1.902 187 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 187 A C 2.182 179.739 177.584 -0.045 0.000 1.181 187 A CA 1.518 53.516 52.037 -0.065 0.000 0.623 187 A CB -0.626 18.311 19.000 -0.106 0.000 0.818 187 A HN 0.481 nan 8.150 nan 0.000 0.443 188 L N -1.419 119.783 121.223 -0.035 0.000 2.046 188 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 188 L C 2.825 179.686 176.870 -0.014 0.000 1.077 188 L CA 1.845 56.673 54.840 -0.020 0.000 0.747 188 L CB -0.472 41.580 42.059 -0.011 0.000 0.896 188 L HN 0.417 nan 8.230 nan 0.000 0.432 189 R N 0.075 120.565 120.500 -0.016 0.000 2.075 189 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 189 R C 2.374 178.666 176.300 -0.013 0.000 1.126 189 R CA 1.333 57.426 56.100 -0.012 0.000 0.963 189 R CB -0.221 30.072 30.300 -0.013 0.000 0.858 189 R HN 0.343 nan 8.270 nan 0.000 0.435 190 A N -0.052 122.757 122.820 -0.019 0.000 1.933 190 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 190 A C 2.295 179.869 177.584 -0.016 0.000 1.175 190 A CA 1.653 53.679 52.037 -0.019 0.000 0.628 190 A CB -1.154 17.830 19.000 -0.027 0.000 0.814 190 A HN 0.559 nan 8.150 nan 0.000 0.444 191 G N -1.606 107.184 108.800 -0.017 0.000 2.418 191 G HA2 0.175 4.135 3.960 -0.000 0.000 0.217 191 G HA3 0.175 4.135 3.960 -0.000 0.000 0.217 191 G C 0.719 175.617 174.900 -0.004 0.000 1.158 191 G CA 1.473 46.567 45.100 -0.010 0.000 0.771 191 G HN 0.799 nan 8.290 nan 0.000 0.545 205 V N 1.057 120.973 119.914 0.002 0.000 2.343 205 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 205 V C 3.182 179.281 176.094 0.009 0.000 1.051 205 V CA 3.247 65.550 62.300 0.005 0.000 1.036 205 V CB -0.772 31.053 31.823 0.004 0.000 0.654 205 V HN 1.056 nan 8.190 nan 0.000 0.451 206 A N 0.571 123.395 122.820 0.007 0.000 1.933 206 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 206 A C 2.368 179.958 177.584 0.011 0.000 1.175 206 A CA 2.150 54.192 52.037 0.008 0.000 0.628 206 A CB -0.562 18.442 19.000 0.005 0.000 0.814 206 A HN 0.692 nan 8.150 nan 0.000 0.444 207 S N -1.999 113.708 115.700 0.010 0.000 2.575 207 S HA 0.422 4.892 4.470 -0.000 0.000 0.215 207 S C 0.047 174.659 174.600 0.019 0.000 0.966 207 S CA -0.190 58.018 58.200 0.013 0.000 0.911 207 S CB -0.177 63.029 63.200 0.010 0.000 0.780 207 S HN 0.118 nan 8.310 nan 0.000 0.514 208 L N 1.760 122.994 121.223 0.019 0.000 2.346 208 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 208 L C -0.318 176.573 176.870 0.034 0.000 1.006 208 L CA -0.570 54.285 54.840 0.025 0.000 0.817 208 L CB 1.831 43.901 42.059 0.017 0.000 1.272 208 L HN 0.233 nan 8.230 nan 0.000 0.421 209 E N 2.446 122.675 120.200 0.048 0.000 2.145 209 E HA 0.673 5.023 4.350 -0.000 0.000 0.270 209 E C -1.709 174.934 176.600 0.071 0.000 0.906 209 E CA -0.446 55.992 56.400 0.063 0.000 0.761 209 E CB 1.519 31.267 29.700 0.081 0.000 1.116 209 E HN 0.389 nan 8.360 nan 0.000 0.408 210 V N 2.555 122.506 119.914 0.062 0.000 2.841 210 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 210 V C -0.739 175.377 176.094 0.037 0.000 1.090 210 V CA -0.465 61.870 62.300 0.059 0.000 0.930 210 V CB 1.679 33.516 31.823 0.023 0.000 1.014 210 V HN 0.850 nan 8.190 nan 0.000 0.425 211 A N 3.178 126.030 122.820 0.053 0.000 2.601 211 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 211 A C -1.267 176.327 177.584 0.017 0.000 1.075 211 A CA -0.145 51.838 52.037 -0.090 0.000 0.671 211 A CB 2.088 20.929 19.000 -0.266 0.000 1.277 211 A HN 1.945 nan 8.150 nan 0.000 0.417 212 V N -1.424 118.424 119.914 -0.109 0.000 3.087 212 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 212 V C -1.195 174.945 176.094 0.077 0.000 1.187 212 V CA -0.891 61.457 62.300 0.079 0.000 0.999 212 V CB 1.735 33.629 31.823 0.117 0.000 1.049 212 V HN 0.899 nan 8.190 nan 0.000 0.431 213 L N 2.783 124.129 121.223 0.205 0.000 2.255 213 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 213 L C -0.604 176.343 176.870 0.129 0.000 1.046 213 L CA -0.075 54.895 54.840 0.216 0.000 0.816 213 L CB 1.064 43.279 42.059 0.261 0.000 1.197 213 L HN 0.779 nan 8.230 nan 0.000 0.427 214 D N 2.427 122.894 120.400 0.113 0.000 2.329 214 D HA 0.330 4.970 4.640 -0.000 0.000 0.232 214 D C 0.726 177.070 176.300 0.074 0.000 1.088 214 D CA -0.224 53.827 54.000 0.085 0.000 0.835 214 D CB 2.141 43.001 40.800 0.100 0.000 1.078 214 D HN 0.542 nan 8.370 nan 0.000 0.495 215 A N 4.366 127.195 122.820 0.015 0.000 1.933 215 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 215 A C 1.944 179.583 177.584 0.092 0.000 1.175 215 A CA 1.314 53.363 52.037 0.021 0.000 0.628 215 A CB -0.490 18.475 19.000 -0.059 0.000 0.814 215 A HN 0.636 nan 8.150 nan 0.000 0.444 216 N N -0.011 118.745 118.700 0.094 0.000 2.149 216 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 216 N C 0.641 176.357 175.510 0.344 0.000 1.019 216 N CA 0.561 53.719 53.050 0.180 0.000 0.857 216 N CB -0.340 38.223 38.487 0.126 0.000 0.997 216 N HN 0.210 nan 8.380 nan 0.000 0.426 217 R N 0.963 121.593 120.500 0.217 0.000 2.585 217 R HA 0.003 4.343 4.340 -0.000 0.000 0.275 217 R C -1.464 174.940 176.300 0.173 0.000 1.018 217 R CA -1.028 55.164 56.100 0.153 0.000 1.072 217 R CB -0.114 30.252 30.300 0.110 0.000 0.953 217 R HN 0.299 nan 8.270 nan 0.000 0.419 218 P HA -0.122 nan 4.420 nan 0.000 0.216 218 P C 0.837 178.104 177.300 -0.054 0.000 1.153 218 P CA 1.425 64.299 63.100 -0.378 0.000 0.848 218 P CB 0.422 31.815 31.700 -0.511 0.000 0.787 219 R N -1.318 119.176 120.500 -0.009 0.000 2.411 219 R HA 0.208 4.548 4.340 -0.000 0.000 0.176 219 R C 0.667 177.002 176.300 0.057 0.000 1.072 219 R CA -0.070 56.052 56.100 0.038 0.000 1.132 219 R CB 0.611 30.909 30.300 -0.003 0.000 1.203 219 R HN -0.112 nan 8.270 nan 0.000 0.537 220 R N 1.116 121.643 120.500 0.045 0.000 2.296 220 R HA 0.285 4.625 4.340 -0.000 0.000 0.327 220 R C 0.454 176.827 176.300 0.122 0.000 1.137 220 R CA 0.131 56.274 56.100 0.073 0.000 1.020 220 R CB 1.530 31.867 30.300 0.062 0.000 1.110 220 R HN 0.340 nan 8.270 nan 0.000 0.499 221 A N 4.291 127.201 122.820 0.150 0.000 1.930 221 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 221 A C 0.660 178.371 177.584 0.212 0.000 1.175 221 A CA 0.597 52.735 52.037 0.169 0.000 0.627 221 A CB -0.168 18.930 19.000 0.162 0.000 0.815 221 A HN 0.630 nan 8.150 nan 0.000 0.443 222 F N 1.431 121.447 119.950 0.109 0.000 2.578 222 F HA 0.329 4.856 4.527 -0.000 0.000 0.381 222 F C 0.590 176.454 175.800 0.108 0.000 1.069 222 F CA 0.437 58.513 58.000 0.127 0.000 1.231 222 F CB 0.327 39.395 39.000 0.113 0.000 1.086 222 F HN 0.143 nan 8.300 nan 0.000 0.564 223 R N 5.610 125.818 120.500 -0.487 0.000 2.564 223 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 223 R C -1.046 174.986 176.300 -0.446 0.000 1.031 223 R CA -1.030 54.891 56.100 -0.299 0.000 0.904 223 R CB 1.996 32.237 30.300 -0.097 0.000 1.199 223 R HN 0.589 nan 8.270 nan 0.000 0.443 224 R N 2.570 122.925 120.500 -0.242 0.000 2.254 224 R HA 0.383 4.723 4.340 -0.000 0.000 0.318 224 R C -0.200 176.065 176.300 -0.058 0.000 1.031 224 R CA -0.387 55.632 56.100 -0.135 0.000 0.905 224 R CB 0.958 31.265 30.300 0.012 0.000 1.050 224 R HN 0.459 nan 8.270 nan 0.000 0.456 225 I N 2.516 123.059 120.570 -0.045 0.000 2.291 225 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 225 I C 0.509 176.624 176.117 -0.003 0.000 1.050 225 I CA -0.091 61.196 61.300 -0.022 0.000 1.245 225 I CB 1.437 39.420 38.000 -0.028 0.000 1.405 225 I HN 0.507 nan 8.210 nan 0.000 0.478 226 T N 3.617 118.174 114.554 0.005 0.000 2.924 226 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 226 T C 0.774 175.481 174.700 0.010 0.000 1.045 226 T CA 0.440 62.548 62.100 0.013 0.000 1.015 226 T CB 1.619 70.501 68.868 0.023 0.000 1.103 226 T HN 0.900 nan 8.240 nan 0.000 0.496 227 G N 2.855 111.662 108.800 0.012 0.000 2.684 227 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.332 227 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.332 227 G C 1.370 176.273 174.900 0.005 0.000 1.306 227 G CA 1.388 46.494 45.100 0.009 0.000 1.002 227 G HN 1.485 nan 8.290 nan 0.000 0.545 228 S N 0.573 116.276 115.700 0.005 0.000 2.380 228 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 228 S C 2.830 177.431 174.600 0.001 0.000 1.050 228 S CA 3.297 61.499 58.200 0.003 0.000 1.100 228 S CB -1.069 62.134 63.200 0.005 0.000 0.984 228 S HN 1.823 nan 8.310 nan 0.000 0.434 229 A N 1.322 124.143 122.820 0.002 0.000 1.940 229 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 229 A C 2.178 179.759 177.584 -0.006 0.000 1.176 229 A CA 1.682 53.718 52.037 -0.001 0.000 0.631 229 A CB -0.715 18.285 19.000 0.000 0.000 0.814 229 A HN 0.406 nan 8.150 nan 0.000 0.446 230 L N -0.615 120.605 121.223 -0.005 0.000 2.005 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 230 L C 2.422 179.286 176.870 -0.010 0.000 1.072 230 L CA 2.750 57.585 54.840 -0.009 0.000 0.744 230 L CB -0.985 41.072 42.059 -0.003 0.000 0.895 230 L HN 0.429 nan 8.230 nan 0.000 0.433 231 Q N 0.278 120.075 119.800 -0.005 0.000 2.077 231 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 231 Q C 2.138 178.133 176.000 -0.008 0.000 0.989 231 Q CA 2.541 58.340 55.803 -0.006 0.000 0.853 231 Q CB -0.797 27.940 28.738 -0.003 0.000 0.907 231 Q HN 0.623 nan 8.270 nan 0.000 0.418 232 A N 0.349 123.165 122.820 -0.008 0.000 1.883 232 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 232 A C 2.257 179.833 177.584 -0.013 0.000 1.186 232 A CA 1.506 53.538 52.037 -0.008 0.000 0.624 232 A CB -0.971 18.026 19.000 -0.006 0.000 0.822 232 A HN 0.494 nan 8.150 nan 0.000 0.444 233 L N -0.556 120.656 121.223 -0.017 0.000 2.083 233 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 233 L C 3.081 179.934 176.870 -0.029 0.000 1.083 233 L CA 1.460 56.285 54.840 -0.027 0.000 0.752 233 L CB -0.445 41.593 42.059 -0.035 0.000 0.899 233 L HN 0.491 nan 8.230 nan 0.000 0.433 234 L N -1.331 119.877 121.223 -0.024 0.000 2.046 234 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 234 L C 1.331 178.189 176.870 -0.020 0.000 1.077 234 L CA 1.846 56.672 54.840 -0.023 0.000 0.747 234 L CB -0.799 41.250 42.059 -0.017 0.000 0.896 234 L HN 0.190 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.904 119.914 -0.016 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 235 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556