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 1rz7_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGATVKI ScKASGYTFS DFYMYWVRQA PGKGLEWMGL DATA SEQUENCE IPEDADTMYA EKFRGRVTIT ADTSTDTGYL ELRSEDTAVY YcAADPWELF DATA SEQUENCE NVWGQGTLVS VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.678 176.600 0.129 0.000 1.382 1 E CA 0.000 56.467 56.400 0.112 0.000 0.976 1 E CB 0.000 29.777 29.700 0.128 0.000 0.812 2 V N 2.209 122.231 119.914 0.180 0.000 2.614 2 V HA 0.378 4.506 4.120 0.015 0.000 0.291 2 V C -0.554 175.636 176.094 0.159 0.000 1.049 2 V CA 0.862 63.275 62.300 0.188 0.000 1.038 2 V CB 1.097 33.028 31.823 0.180 0.000 0.980 2 V HN 0.491 nan 8.190 nan 0.000 0.481 3 Q N 4.792 124.685 119.800 0.155 0.000 2.527 3 Q HA 0.525 4.874 4.340 0.015 0.000 0.280 3 Q C -2.321 173.744 176.000 0.109 0.000 0.977 3 Q CA -0.815 55.059 55.803 0.118 0.000 0.837 3 Q CB 2.070 30.860 28.738 0.087 0.000 1.454 3 Q HN 0.788 nan 8.270 nan 0.000 0.387 4 L N 2.562 123.838 121.223 0.088 0.000 2.349 4 L HA 0.669 5.018 4.340 0.015 0.000 0.278 4 L C -1.030 175.867 176.870 0.044 0.000 0.996 4 L CA -1.021 53.850 54.840 0.052 0.000 0.825 4 L CB 2.028 44.106 42.059 0.032 0.000 1.243 4 L HN 0.370 nan 8.230 nan 0.000 0.412 5 V N 3.158 123.080 119.914 0.013 0.000 2.378 5 V HA 0.368 4.497 4.120 0.015 0.000 0.288 5 V C -0.152 175.949 176.094 0.011 0.000 1.016 5 V CA -0.640 61.672 62.300 0.020 0.000 0.840 5 V CB 1.632 33.461 31.823 0.009 0.000 0.994 5 V HN 0.756 nan 8.190 nan 0.000 0.431 6 Q N 1.921 121.746 119.800 0.041 0.000 2.193 6 Q HA 0.564 4.913 4.340 0.015 0.000 0.246 6 Q C 0.377 176.407 176.000 0.049 0.000 0.959 6 Q CA -0.636 55.204 55.803 0.061 0.000 0.904 6 Q CB 1.640 30.442 28.738 0.106 0.000 1.238 6 Q HN 0.850 nan 8.270 nan 0.000 0.469 7 S N -0.204 115.530 115.700 0.058 0.000 2.606 7 S HA 0.362 4.841 4.470 0.015 0.000 0.257 7 S C 0.533 175.154 174.600 0.034 0.000 1.327 7 S CA -0.566 57.658 58.200 0.041 0.000 0.984 7 S CB 0.251 63.478 63.200 0.046 0.000 0.941 7 S HN 0.708 nan 8.310 nan 0.000 0.576 8 G N -0.567 108.246 108.800 0.021 0.000 2.599 8 G HA2 0.515 4.484 3.960 0.015 0.000 0.264 8 G HA3 0.515 4.484 3.960 0.015 0.000 0.264 8 G C 0.197 175.102 174.900 0.008 0.000 1.200 8 G CA -0.527 44.580 45.100 0.011 0.000 0.896 8 G HN 1.173 nan 8.290 nan 0.000 0.536 9 A N 0.020 122.839 122.820 -0.001 0.000 2.555 9 A HA 0.420 4.749 4.320 0.015 0.000 0.233 9 A C 0.443 178.024 177.584 -0.004 0.000 1.060 9 A CA 0.430 52.464 52.037 -0.004 0.000 0.759 9 A CB 0.133 19.119 19.000 -0.023 0.000 0.995 9 A HN 0.637 nan 8.150 nan 0.000 0.506 10 E N -0.211 119.992 120.200 0.004 0.000 2.343 10 E HA 0.523 4.882 4.350 0.015 0.000 0.270 10 E C -1.248 175.376 176.600 0.040 0.000 0.895 10 E CA -0.811 55.596 56.400 0.012 0.000 0.767 10 E CB 2.140 31.837 29.700 -0.004 0.000 1.248 10 E HN 0.687 nan 8.360 nan 0.000 0.440 11 V N -0.763 119.193 119.914 0.070 0.000 2.540 11 V HA 0.714 4.843 4.120 0.015 0.000 0.302 11 V C -0.653 175.533 176.094 0.154 0.000 1.035 11 V CA -0.775 61.624 62.300 0.165 0.000 0.873 11 V CB 1.758 33.712 31.823 0.218 0.000 0.992 11 V HN 0.484 nan 8.190 nan 0.000 0.428 12 K N 2.519 123.025 120.400 0.176 0.000 2.509 12 K HA 0.624 4.953 4.320 0.015 0.000 0.266 12 K C -1.199 175.448 176.600 0.077 0.000 0.987 12 K CA -0.879 55.466 56.287 0.097 0.000 0.868 12 K CB 2.583 35.114 32.500 0.051 0.000 1.421 12 K HN 0.653 nan 8.250 nan 0.000 0.444 13 K N 1.234 121.652 120.400 0.030 0.000 2.087 13 K HA 0.464 4.793 4.320 0.015 0.000 0.255 13 K C -2.422 174.176 176.600 -0.004 0.000 0.988 13 K CA -2.211 54.073 56.287 -0.005 0.000 0.915 13 K CB 0.358 32.850 32.500 -0.014 0.000 1.043 13 K HN 0.249 nan 8.250 nan 0.000 0.457 14 P HA 0.030 nan 4.420 nan 0.000 0.269 14 P C 0.662 177.956 177.300 -0.010 0.000 1.209 14 P CA 0.761 63.855 63.100 -0.010 0.000 0.776 14 P CB 0.446 32.133 31.700 -0.021 0.000 0.876 15 G N 0.797 109.593 108.800 -0.006 0.000 2.253 15 G HA2 -0.221 3.748 3.960 0.015 0.000 0.251 15 G HA3 -0.221 3.748 3.960 0.015 0.000 0.251 15 G C 0.560 175.452 174.900 -0.014 0.000 0.998 15 G CA 0.171 45.265 45.100 -0.010 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.524 16 A N -0.477 122.336 122.820 -0.012 0.000 2.267 16 A HA 0.775 5.104 4.320 0.015 0.000 0.271 16 A C 0.550 178.117 177.584 -0.028 0.000 1.131 16 A CA 1.188 53.215 52.037 -0.018 0.000 0.818 16 A CB 0.499 19.493 19.000 -0.011 0.000 1.118 16 A HN 0.817 nan 8.150 nan 0.000 0.501 17 T N -0.499 114.031 114.554 -0.040 0.000 2.863 17 T HA 0.535 4.894 4.350 0.015 0.000 0.285 17 T C -0.992 173.663 174.700 -0.076 0.000 1.009 17 T CA -0.317 61.745 62.100 -0.062 0.000 0.989 17 T CB 1.429 70.257 68.868 -0.065 0.000 1.004 17 T HN 0.831 nan 8.240 nan 0.000 0.455 18 V N 2.577 122.423 119.914 -0.113 0.000 2.823 18 V HA 0.807 4.936 4.120 0.015 0.000 0.312 18 V C -1.240 174.749 176.094 -0.174 0.000 1.072 18 V CA -0.768 61.451 62.300 -0.135 0.000 0.937 18 V CB 1.938 33.659 31.823 -0.171 0.000 1.013 18 V HN 0.824 nan 8.190 nan 0.000 0.430 19 K N 6.450 126.764 120.400 -0.144 0.000 2.541 19 K HA 0.622 4.951 4.320 0.015 0.000 0.250 19 K C -1.165 175.384 176.600 -0.085 0.000 0.950 19 K CA -0.628 55.576 56.287 -0.138 0.000 0.805 19 K CB 1.563 34.004 32.500 -0.098 0.000 1.166 19 K HN 0.780 nan 8.250 nan 0.000 0.430 20 I N 0.208 120.702 120.570 -0.126 0.000 2.693 20 I HA 0.614 4.793 4.170 0.015 0.000 0.303 20 I C -0.268 175.882 176.117 0.056 0.000 1.025 20 I CA -0.771 60.508 61.300 -0.035 0.000 1.086 20 I CB 2.103 40.065 38.000 -0.063 0.000 1.268 20 I HN 0.579 nan 8.210 nan 0.000 0.440 21 S N 3.220 118.979 115.700 0.099 0.000 2.648 21 S HA 0.740 5.219 4.470 0.015 0.000 0.305 21 S C -0.766 173.879 174.600 0.075 0.000 1.094 21 S CA -0.698 57.466 58.200 -0.060 0.000 0.983 21 S CB 1.793 64.884 63.200 -0.181 0.000 1.101 21 S HN 0.992 nan 8.310 nan 0.000 0.514 22 c N 2.394 120.960 118.600 -0.058 0.000 2.620 22 c HA 0.631 5.210 4.570 0.015 0.000 0.356 22 c C -0.985 172.992 174.090 -0.187 0.000 1.082 22 c CA -0.596 55.702 56.329 -0.050 0.000 1.293 22 c CB 0.669 43.137 42.510 -0.070 0.000 1.836 22 c HN 0.947 nan 8.230 nan 0.000 0.453 23 K N 4.038 124.341 120.400 -0.161 0.000 2.227 23 K HA 0.693 5.022 4.320 0.015 0.000 0.280 23 K C -0.087 176.409 176.600 -0.173 0.000 1.041 23 K CA 0.109 56.268 56.287 -0.213 0.000 0.905 23 K CB 1.521 33.934 32.500 -0.144 0.000 1.068 23 K HN 0.916 nan 8.250 nan 0.000 0.470 24 A N 2.802 125.460 122.820 -0.269 0.000 2.312 24 A HA 0.604 4.933 4.320 0.015 0.000 0.326 24 A C -0.554 176.921 177.584 -0.181 0.000 1.172 24 A CA -0.460 51.486 52.037 -0.152 0.000 0.821 24 A CB 0.586 19.508 19.000 -0.131 0.000 1.166 24 A HN 0.775 nan 8.150 nan 0.000 0.493 25 S N 0.376 116.040 115.700 -0.061 0.000 2.556 25 S HA 0.732 5.211 4.470 0.015 0.000 0.271 25 S C 0.364 174.994 174.600 0.050 0.000 1.135 25 S CA 0.148 58.315 58.200 -0.054 0.000 0.858 25 S CB 1.298 64.483 63.200 -0.024 0.000 1.114 25 S HN 2.611 nan 8.310 nan 0.000 0.468 26 G N 0.301 109.118 108.800 0.028 0.000 2.176 26 G HA2 -0.107 3.862 3.960 0.015 0.000 0.232 26 G HA3 -0.107 3.862 3.960 0.015 0.000 0.232 26 G C -0.288 174.694 174.900 0.137 0.000 0.986 26 G CA 0.716 45.873 45.100 0.096 0.000 0.643 26 G HN 2.132 nan 8.290 nan 0.000 0.522 27 Y N -2.143 118.124 120.300 -0.056 0.000 2.689 27 Y HA 0.683 5.241 4.550 0.014 0.000 0.333 27 Y C -0.117 175.806 175.900 0.038 0.000 1.208 27 Y CA -0.739 57.308 58.100 -0.088 0.000 1.055 27 Y CB 0.392 38.679 38.460 -0.288 0.000 1.304 27 Y HN 0.117 nan 8.280 nan 0.000 0.455 28 T N 3.989 118.609 114.554 0.111 0.000 2.987 28 T HA 0.071 4.430 4.350 0.015 0.000 0.288 28 T C 0.616 175.362 174.700 0.077 0.000 0.981 28 T CA -0.087 62.052 62.100 0.065 0.000 1.031 28 T CB -0.512 68.432 68.868 0.128 0.000 0.976 28 T HN 0.624 nan 8.240 nan 0.000 0.612 29 F N 3.988 123.711 119.950 -0.378 0.000 2.032 29 F HA -0.294 4.241 4.527 0.013 0.000 0.297 29 F C 2.499 178.314 175.800 0.026 0.000 1.125 29 F CA 2.477 60.312 58.000 -0.276 0.000 1.202 29 F CB -0.784 38.054 39.000 -0.270 0.000 0.958 29 F HN 0.554 nan 8.300 nan 0.000 0.491 30 S N -0.852 114.710 115.700 -0.230 0.000 2.469 30 S HA -0.168 4.310 4.470 0.015 0.000 0.238 30 S C 1.487 175.923 174.600 -0.274 0.000 0.998 30 S CA 1.288 59.291 58.200 -0.329 0.000 0.957 30 S CB -0.685 62.443 63.200 -0.120 0.000 0.764 30 S HN 0.501 nan 8.310 nan 0.000 0.514 31 D N 0.458 120.720 120.400 -0.230 0.000 2.347 31 D HA 0.264 4.913 4.640 0.015 0.000 0.215 31 D C -0.306 175.470 176.300 -0.873 0.000 0.976 31 D CA 0.511 54.197 54.000 -0.523 0.000 0.884 31 D CB 0.009 40.434 40.800 -0.626 0.000 0.915 31 D HN 0.458 nan 8.370 nan 0.000 0.526 32 F N -1.176 118.679 119.950 -0.159 0.000 2.603 32 F HA 0.356 4.892 4.527 0.014 0.000 0.317 32 F C 0.210 175.901 175.800 -0.182 0.000 1.066 32 F CA -1.393 56.496 58.000 -0.185 0.000 0.941 32 F CB 0.773 39.728 39.000 -0.074 0.000 1.291 32 F HN -0.245 nan 8.300 nan 0.000 0.472 33 Y N 1.133 121.423 120.300 -0.018 0.000 2.426 33 Y HA 0.282 4.842 4.550 0.017 0.000 0.344 33 Y C 0.352 176.041 175.900 -0.351 0.000 1.256 33 Y CA -0.639 57.297 58.100 -0.274 0.000 1.451 33 Y CB 0.820 38.988 38.460 -0.486 0.000 1.342 33 Y HN 0.474 nan 8.280 nan 0.000 0.600 34 M N 2.543 122.002 119.600 -0.235 0.000 2.321 34 M HA 0.413 4.901 4.480 0.015 0.000 0.315 34 M C -2.096 173.963 176.300 -0.401 0.000 1.052 34 M CA -0.469 54.700 55.300 -0.217 0.000 0.936 34 M CB 1.088 33.707 32.600 0.031 0.000 1.639 34 M HN 0.513 nan 8.290 nan 0.000 0.433 35 Y N 2.441 122.559 120.300 -0.304 0.000 2.487 35 Y HA 0.629 5.187 4.550 0.012 0.000 0.337 35 Y C -1.298 174.327 175.900 -0.458 0.000 1.076 35 Y CA -0.288 57.664 58.100 -0.247 0.000 1.115 35 Y CB 1.255 39.370 38.460 -0.574 0.000 1.235 35 Y HN 0.664 nan 8.280 nan 0.000 0.468 36 W N 1.060 122.406 121.300 0.078 0.000 2.702 36 W HA 0.758 5.423 4.660 0.009 0.000 0.331 36 W C -1.464 175.077 176.519 0.038 0.000 1.049 36 W CA -0.682 56.677 57.345 0.023 0.000 1.230 36 W CB 1.833 31.276 29.460 -0.027 0.000 1.408 36 W HN 0.163 nan 8.180 nan 0.000 0.492 37 V N 3.238 123.370 119.914 0.362 0.000 3.007 37 V HA 0.682 4.811 4.120 0.015 0.000 0.311 37 V C -0.403 175.895 176.094 0.340 0.000 1.120 37 V CA -1.371 61.160 62.300 0.384 0.000 0.980 37 V CB 2.233 34.387 31.823 0.551 0.000 1.033 37 V HN 0.588 nan 8.190 nan 0.000 0.429 38 R N 2.180 122.788 120.500 0.181 0.000 2.836 38 R HA 0.848 5.197 4.340 0.015 0.000 0.269 38 R C -1.328 175.007 176.300 0.059 0.000 1.010 38 R CA -0.876 55.174 56.100 -0.082 0.000 0.930 38 R CB 2.333 32.272 30.300 -0.602 0.000 1.218 38 R HN 0.667 nan 8.270 nan 0.000 0.473 39 Q N 1.817 121.610 119.800 -0.013 0.000 2.296 39 Q HA 0.473 4.821 4.340 0.015 0.000 0.254 39 Q C -1.621 174.394 176.000 0.026 0.000 0.936 39 Q CA -0.573 55.279 55.803 0.081 0.000 0.834 39 Q CB 2.264 31.126 28.738 0.207 0.000 1.340 39 Q HN 0.880 nan 8.270 nan 0.000 0.428 40 A N 4.761 127.607 122.820 0.044 0.000 2.407 40 A HA 0.533 4.861 4.320 0.015 0.000 0.248 40 A C -2.307 175.322 177.584 0.075 0.000 1.082 40 A CA -1.135 50.938 52.037 0.060 0.000 0.785 40 A CB -0.145 18.902 19.000 0.078 0.000 1.020 40 A HN 0.600 nan 8.150 nan 0.000 0.489 41 P HA 0.100 nan 4.420 nan 0.000 0.257 41 P C 1.048 178.397 177.300 0.082 0.000 1.162 41 P CA 2.231 65.383 63.100 0.087 0.000 0.762 41 P CB 0.248 32.014 31.700 0.110 0.000 0.753 42 G N 2.149 110.991 108.800 0.071 0.000 2.175 42 G HA2 -0.305 3.664 3.960 0.015 0.000 0.265 42 G HA3 -0.305 3.664 3.960 0.015 0.000 0.265 42 G C 0.248 175.183 174.900 0.059 0.000 0.979 42 G CA 0.396 45.533 45.100 0.062 0.000 0.663 42 G HN 0.522 nan 8.290 nan 0.000 0.533 43 K N -0.324 120.115 120.400 0.065 0.000 2.393 43 K HA 0.636 4.964 4.320 0.015 0.000 0.241 43 K C 1.099 177.739 176.600 0.066 0.000 1.055 43 K CA -0.470 55.855 56.287 0.064 0.000 0.951 43 K CB 0.855 33.398 32.500 0.072 0.000 1.285 43 K HN 0.208 nan 8.250 nan 0.000 0.500 44 G N 0.258 109.100 108.800 0.070 0.000 2.588 44 G HA2 0.360 4.329 3.960 0.015 0.000 0.281 44 G HA3 0.360 4.329 3.960 0.015 0.000 0.281 44 G C -0.399 174.565 174.900 0.107 0.000 1.236 44 G CA -0.765 44.380 45.100 0.075 0.000 0.969 44 G HN 0.305 nan 8.290 nan 0.000 0.504 45 L N -0.253 121.041 121.223 0.118 0.000 2.417 45 L HA 0.409 4.757 4.340 0.015 0.000 0.268 45 L C 0.385 177.389 176.870 0.223 0.000 1.158 45 L CA -0.045 54.905 54.840 0.184 0.000 0.819 45 L CB 1.182 43.355 42.059 0.191 0.000 1.112 45 L HN 0.592 nan 8.230 nan 0.000 0.458 46 E N 2.120 122.487 120.200 0.279 0.000 2.281 46 E HA 0.127 4.486 4.350 0.015 0.000 0.266 46 E C -1.588 175.251 176.600 0.398 0.000 0.893 46 E CA -0.763 55.829 56.400 0.320 0.000 0.798 46 E CB 1.074 30.948 29.700 0.291 0.000 1.245 46 E HN 0.459 nan 8.360 nan 0.000 0.410 47 W N 6.698 128.167 121.300 0.282 0.000 2.253 47 W HA 0.150 4.816 4.660 0.010 0.000 0.322 47 W C 0.134 176.844 176.519 0.318 0.000 1.342 47 W CA 0.170 57.704 57.345 0.314 0.000 1.218 47 W CB 0.702 30.342 29.460 0.301 0.000 1.205 47 W HN 0.729 nan 8.180 nan 0.000 0.551 48 M N 4.269 123.535 119.600 -0.557 0.000 2.800 48 M HA 0.358 4.847 4.480 0.015 0.000 0.257 48 M C 0.988 176.728 176.300 -0.934 0.000 1.309 48 M CA 0.999 55.914 55.300 -0.642 0.000 1.202 48 M CB 0.298 32.534 32.600 -0.606 0.000 1.273 48 M HN 0.551 nan 8.290 nan 0.000 0.528 49 G N 0.759 108.831 108.800 -1.213 0.000 2.342 49 G HA2 0.501 4.470 3.960 0.015 0.000 0.297 49 G HA3 0.501 4.470 3.960 0.015 0.000 0.297 49 G C -2.354 172.591 174.900 0.074 0.000 1.313 49 G CA -0.843 43.858 45.100 -0.664 0.000 0.830 49 G HN 0.218 nan 8.290 nan 0.000 0.506 50 L N -1.714 119.647 121.223 0.229 0.000 2.568 50 L HA 0.957 5.306 4.340 0.015 0.000 0.257 50 L C -0.593 176.242 176.870 -0.058 0.000 1.024 50 L CA -0.869 54.036 54.840 0.108 0.000 0.854 50 L CB 1.687 43.756 42.059 0.016 0.000 1.460 50 L HN 1.070 nan 8.230 nan 0.000 0.409 51 I N -0.708 119.789 120.570 -0.121 0.000 4.339 51 I HA 0.640 4.819 4.170 0.015 0.000 0.228 51 I C -2.412 173.688 176.117 -0.028 0.000 0.920 51 I CA -1.462 59.797 61.300 -0.069 0.000 1.601 51 I CB 2.355 40.404 38.000 0.081 0.000 1.165 51 I HN 0.618 nan 8.210 nan 0.000 0.377 52 P HA 0.147 nan 4.420 nan 0.000 0.440 52 P C 0.523 177.775 177.300 -0.079 0.000 1.045 52 P CA -0.097 62.901 63.100 -0.170 0.000 1.822 52 P CB 0.568 31.887 31.700 -0.636 0.000 1.238 53 E N 1.373 121.515 120.200 -0.096 0.000 2.051 53 E HA -0.199 4.160 4.350 0.015 0.000 0.192 53 E C 0.390 176.978 176.600 -0.020 0.000 0.991 53 E CA 1.998 58.362 56.400 -0.059 0.000 0.799 53 E CB -0.178 29.471 29.700 -0.084 0.000 0.748 53 E HN 0.242 nan 8.360 nan 0.000 0.449 54 D N -1.900 118.495 120.400 -0.010 0.000 2.469 54 D HA 0.231 4.880 4.640 0.015 0.000 0.215 54 D C 0.562 176.870 176.300 0.012 0.000 1.154 54 D CA 0.604 54.606 54.000 0.003 0.000 0.832 54 D CB 0.267 41.068 40.800 0.001 0.000 1.008 54 D HN 0.160 nan 8.370 nan 0.000 0.506 55 A N 0.356 123.188 122.820 0.020 0.000 2.847 55 A HA -0.225 4.104 4.320 0.015 0.000 0.263 55 A C 0.140 177.729 177.584 0.009 0.000 1.391 55 A CA 0.831 52.886 52.037 0.030 0.000 0.866 55 A CB -2.437 16.586 19.000 0.039 0.000 1.057 55 A HN 0.408 nan 8.150 nan 0.000 0.673 56 D N 0.765 121.163 120.400 -0.003 0.000 2.350 56 D HA 0.547 5.196 4.640 0.015 0.000 0.249 56 D C 0.687 176.933 176.300 -0.091 0.000 1.119 56 D CA 1.390 55.369 54.000 -0.034 0.000 0.886 56 D CB 0.817 41.611 40.800 -0.010 0.000 1.195 56 D HN 0.817 nan 8.370 nan 0.000 0.437 57 T N 0.530 114.982 114.554 -0.169 0.000 2.901 57 T HA 0.665 5.024 4.350 0.015 0.000 0.293 57 T C -0.320 174.120 174.700 -0.434 0.000 1.084 57 T CA -1.087 60.825 62.100 -0.313 0.000 1.008 57 T CB 1.416 70.039 68.868 -0.408 0.000 1.170 57 T HN 0.415 nan 8.240 nan 0.000 0.509 58 M N 1.994 121.315 119.600 -0.464 0.000 2.324 58 M HA 0.547 5.036 4.480 0.015 0.000 0.288 58 M C -2.270 173.885 176.300 -0.242 0.000 1.097 58 M CA -0.738 54.396 55.300 -0.276 0.000 0.928 58 M CB 1.802 34.415 32.600 0.023 0.000 1.648 58 M HN 0.880 nan 8.290 nan 0.000 0.460 59 Y N 1.857 122.196 120.300 0.065 0.000 2.485 59 Y HA 0.760 5.319 4.550 0.015 0.000 0.345 59 Y C 0.441 176.359 175.900 0.030 0.000 0.998 59 Y CA -1.459 56.610 58.100 -0.051 0.000 1.059 59 Y CB 1.860 40.316 38.460 -0.007 0.000 1.234 59 Y HN 0.771 nan 8.280 nan 0.000 0.461 60 A N 1.460 124.343 122.820 0.105 0.000 2.498 60 A HA 0.008 4.337 4.320 0.015 0.000 0.239 60 A C 1.355 179.092 177.584 0.255 0.000 1.068 60 A CA -0.034 52.166 52.037 0.272 0.000 0.766 60 A CB 0.252 19.457 19.000 0.343 0.000 1.003 60 A HN 1.060 nan 8.150 nan 0.000 0.497 61 E N 1.530 121.853 120.200 0.204 0.000 2.114 61 E HA -0.286 4.073 4.350 0.015 0.000 0.199 61 E C 1.694 178.308 176.600 0.024 0.000 1.008 61 E CA 2.040 58.510 56.400 0.116 0.000 0.810 61 E CB -0.100 29.656 29.700 0.094 0.000 0.739 61 E HN 0.809 nan 8.360 nan 0.000 0.456 62 K N -0.894 119.452 120.400 -0.089 0.000 2.439 62 K HA -0.101 4.228 4.320 0.015 0.000 0.197 62 K C 1.168 177.480 176.600 -0.479 0.000 1.041 62 K CA 1.127 57.223 56.287 -0.319 0.000 0.970 62 K CB -0.023 32.185 32.500 -0.486 0.000 0.773 62 K HN 0.166 nan 8.250 nan 0.000 0.479 63 F N 1.397 121.350 119.950 0.004 0.000 2.720 63 F HA 0.271 4.822 4.527 0.041 0.000 0.301 63 F C 0.288 176.038 175.800 -0.083 0.000 1.103 63 F CA -0.948 57.020 58.000 -0.053 0.000 1.291 63 F CB 0.362 39.302 39.000 -0.101 0.000 1.086 63 F HN -0.294 nan 8.300 nan 0.000 0.592 64 R N 1.040 121.619 120.500 0.131 0.000 2.486 64 R HA 0.260 4.609 4.340 0.015 0.000 0.303 64 R C 1.141 177.474 176.300 0.054 0.000 0.958 64 R CA 1.156 57.332 56.100 0.126 0.000 1.077 64 R CB -0.366 30.027 30.300 0.156 0.000 0.921 64 R HN 0.477 nan 8.270 nan 0.000 0.406 65 G N 2.619 111.431 108.800 0.021 0.000 2.339 65 G HA2 -0.263 3.706 3.960 0.015 0.000 0.209 65 G HA3 -0.263 3.706 3.960 0.015 0.000 0.209 65 G C 0.958 175.840 174.900 -0.029 0.000 1.015 65 G CA -0.164 44.939 45.100 0.005 0.000 0.635 65 G HN 0.576 nan 8.290 nan 0.000 0.499 66 R N -0.464 120.011 120.500 -0.041 0.000 2.373 66 R HA 0.485 4.834 4.340 0.015 0.000 0.221 66 R C 0.400 176.628 176.300 -0.121 0.000 0.893 66 R CA 0.655 56.728 56.100 -0.046 0.000 1.049 66 R CB 1.491 31.800 30.300 0.015 0.000 1.119 66 R HN 0.377 nan 8.270 nan 0.000 0.535 67 V N 0.977 120.749 119.914 -0.236 0.000 2.581 67 V HA 0.463 4.592 4.120 0.015 0.000 0.303 67 V C -1.035 174.697 176.094 -0.603 0.000 1.041 67 V CA -0.128 61.917 62.300 -0.425 0.000 0.907 67 V CB 2.099 33.606 31.823 -0.526 0.000 0.994 67 V HN 0.006 nan 8.190 nan 0.000 0.442 68 T N 7.797 122.093 114.554 -0.430 0.000 2.949 68 T HA 0.546 4.904 4.350 0.015 0.000 0.300 68 T C -0.633 173.970 174.700 -0.161 0.000 0.988 68 T CA -0.071 61.886 62.100 -0.238 0.000 0.993 68 T CB 0.811 69.609 68.868 -0.117 0.000 0.984 68 T HN 0.528 nan 8.240 nan 0.000 0.442 69 I N 4.009 124.609 120.570 0.051 0.000 2.354 69 I HA 0.526 4.705 4.170 0.015 0.000 0.292 69 I C 0.771 176.973 176.117 0.141 0.000 0.989 69 I CA -0.534 60.804 61.300 0.064 0.000 1.188 69 I CB 1.661 39.789 38.000 0.214 0.000 1.342 69 I HN 0.671 nan 8.210 nan 0.000 0.457 70 T N 2.490 117.138 114.554 0.156 0.000 2.831 70 T HA 0.941 5.300 4.350 0.015 0.000 0.287 70 T C -0.724 174.177 174.700 0.336 0.000 1.070 70 T CA -0.943 61.274 62.100 0.194 0.000 1.010 70 T CB 2.366 71.305 68.868 0.119 0.000 1.264 70 T HN 0.741 nan 8.240 nan 0.000 0.532 71 A N 0.326 123.345 122.820 0.333 0.000 2.604 71 A HA 0.677 5.006 4.320 0.015 0.000 0.295 71 A C -1.965 175.845 177.584 0.377 0.000 1.067 71 A CA -0.699 51.606 52.037 0.446 0.000 0.683 71 A CB 1.873 21.147 19.000 0.456 0.000 1.281 71 A HN 0.843 nan 8.150 nan 0.000 0.407 72 D N 1.489 122.132 120.400 0.405 0.000 2.440 72 D HA 0.371 5.020 4.640 0.015 0.000 0.252 72 D C 1.240 177.696 176.300 0.260 0.000 1.180 72 D CA 0.432 54.596 54.000 0.274 0.000 0.894 72 D CB 1.210 42.163 40.800 0.254 0.000 1.111 72 D HN 0.542 nan 8.370 nan 0.000 0.544 73 T N -0.308 114.417 114.554 0.285 0.000 3.051 73 T HA -0.070 4.289 4.350 0.015 0.000 0.269 73 T C 1.577 176.362 174.700 0.142 0.000 1.127 73 T CA 0.626 62.903 62.100 0.295 0.000 1.107 73 T CB 0.035 69.021 68.868 0.197 0.000 0.898 73 T HN 0.134 nan 8.240 nan 0.000 0.517 74 S N 1.903 117.659 115.700 0.095 0.000 2.406 74 S HA -0.016 4.463 4.470 0.015 0.000 0.228 74 S C 2.035 176.646 174.600 0.018 0.000 1.020 74 S CA 1.308 59.537 58.200 0.049 0.000 0.965 74 S CB -0.283 62.943 63.200 0.043 0.000 0.798 74 S HN 0.900 nan 8.310 nan 0.000 0.488 75 T N -1.876 112.679 114.554 0.001 0.000 3.145 75 T HA 0.260 4.619 4.350 0.015 0.000 0.281 75 T C -0.530 174.060 174.700 -0.183 0.000 1.003 75 T CA -0.304 61.763 62.100 -0.055 0.000 0.901 75 T CB -0.057 68.801 68.868 -0.016 0.000 1.112 75 T HN -0.000 nan 8.240 nan 0.000 0.535 76 D N 1.303 121.550 120.400 -0.255 0.000 2.701 76 D HA -0.114 4.535 4.640 0.015 0.000 0.235 76 D C -0.505 175.158 176.300 -1.061 0.000 1.155 76 D CA 1.215 54.803 54.000 -0.687 0.000 0.649 76 D CB -1.687 38.864 40.800 -0.414 0.000 1.050 76 D HN 0.524 nan 8.370 nan 0.000 0.425 77 T N -0.387 113.666 114.554 -0.835 0.000 2.886 77 T HA 0.688 5.047 4.350 0.015 0.000 0.292 77 T C 0.600 175.038 174.700 -0.436 0.000 1.012 77 T CA -0.266 61.447 62.100 -0.646 0.000 0.982 77 T CB 2.224 70.846 68.868 -0.409 0.000 1.018 77 T HN 0.182 nan 8.240 nan 0.000 0.451 78 G N 1.140 109.752 108.800 -0.314 0.000 2.454 78 G HA2 0.721 4.690 3.960 0.015 0.000 0.329 78 G HA3 0.721 4.690 3.960 0.015 0.000 0.329 78 G C -1.889 172.928 174.900 -0.139 0.000 1.177 78 G CA -0.572 44.604 45.100 0.128 0.000 0.951 78 G HN 0.575 nan 8.290 nan 0.000 0.485 79 Y N -0.600 119.864 120.300 0.273 0.000 2.553 79 Y HA 0.597 5.155 4.550 0.013 0.000 0.347 79 Y C -0.450 175.228 175.900 -0.371 0.000 1.019 79 Y CA -1.201 56.907 58.100 0.014 0.000 1.032 79 Y CB 2.629 41.066 38.460 -0.037 0.000 1.284 79 Y HN 0.411 nan 8.280 nan 0.000 0.466 80 L N 2.839 123.694 121.223 -0.614 0.000 2.381 80 L HA 0.571 4.920 4.340 0.015 0.000 0.274 80 L C -1.115 175.447 176.870 -0.514 0.000 0.988 80 L CA -0.361 53.928 54.840 -0.919 0.000 0.824 80 L CB 1.709 42.694 42.059 -1.790 0.000 1.263 80 L HN 0.953 nan 8.230 nan 0.000 0.410 81 E N 4.845 124.813 120.200 -0.386 0.000 2.277 81 E HA 0.792 5.151 4.350 0.015 0.000 0.266 81 E C -1.810 174.617 176.600 -0.288 0.000 0.901 81 E CA -0.659 55.571 56.400 -0.283 0.000 0.782 81 E CB 2.312 31.895 29.700 -0.195 0.000 1.228 81 E HN 0.679 nan 8.360 nan 0.000 0.424 82 L N 2.588 123.813 121.223 0.003 0.000 2.591 82 L HA 0.506 4.855 4.340 0.015 0.000 0.257 82 L C -0.927 175.961 176.870 0.030 0.000 0.935 82 L CA -0.710 54.143 54.840 0.022 0.000 0.873 82 L CB 2.258 44.325 42.059 0.014 0.000 1.397 82 L HN 0.569 nan 8.230 nan 0.000 0.414 83 R N 0.169 120.700 120.500 0.052 0.000 2.854 83 R HA 0.428 4.777 4.340 0.015 0.000 0.271 83 R C 0.533 176.869 176.300 0.060 0.000 0.994 83 R CA -0.752 55.374 56.100 0.043 0.000 0.945 83 R CB 1.942 32.267 30.300 0.043 0.000 1.194 83 R HN 0.582 nan 8.270 nan 0.000 0.476 84 S N 0.632 116.356 115.700 0.040 0.000 2.419 84 S HA -0.152 4.327 4.470 0.015 0.000 0.235 84 S C 0.946 175.593 174.600 0.078 0.000 1.019 84 S CA 1.657 59.886 58.200 0.048 0.000 0.982 84 S CB 0.003 63.207 63.200 0.006 0.000 0.789 84 S HN 0.539 nan 8.310 nan 0.000 0.490 85 E N 1.224 121.468 120.200 0.073 0.000 2.472 85 E HA -0.000 4.359 4.350 0.015 0.000 0.200 85 E C 1.077 177.757 176.600 0.133 0.000 1.046 85 E CA 0.590 57.043 56.400 0.088 0.000 0.871 85 E CB -0.154 29.586 29.700 0.067 0.000 0.806 85 E HN 0.499 nan 8.360 nan 0.000 0.533 86 D N -0.012 120.483 120.400 0.158 0.000 2.340 86 D HA -0.005 4.644 4.640 0.015 0.000 0.220 86 D C -0.164 176.301 176.300 0.276 0.000 1.039 86 D CA 0.325 54.467 54.000 0.237 0.000 0.866 86 D CB 0.098 41.032 40.800 0.224 0.000 0.913 86 D HN 0.009 nan 8.370 nan 0.000 0.523 87 T N 1.514 116.196 114.554 0.214 0.000 2.817 87 T HA 0.434 4.792 4.350 0.015 0.000 0.295 87 T C 0.220 175.039 174.700 0.197 0.000 0.958 87 T CA 0.060 62.298 62.100 0.232 0.000 1.157 87 T CB 0.780 69.786 68.868 0.229 0.000 0.898 87 T HN 0.160 nan 8.240 nan 0.000 0.536 88 A N 3.231 126.180 122.820 0.214 0.000 2.490 88 A HA 0.581 4.910 4.320 0.015 0.000 0.292 88 A C -1.267 176.342 177.584 0.041 0.000 1.047 88 A CA -0.800 51.268 52.037 0.052 0.000 0.632 88 A CB 0.733 19.647 19.000 -0.142 0.000 1.323 88 A HN 0.535 nan 8.150 nan 0.000 0.448 89 V N 1.276 121.138 119.914 -0.086 0.000 2.383 89 V HA 0.445 4.574 4.120 0.015 0.000 0.275 89 V C -1.108 174.815 176.094 -0.286 0.000 1.036 89 V CA -0.038 62.182 62.300 -0.134 0.000 0.889 89 V CB 0.423 32.112 31.823 -0.223 0.000 0.985 89 V HN 0.629 nan 8.190 nan 0.000 0.459 90 Y N 4.556 124.775 120.300 -0.136 0.000 2.330 90 Y HA 0.609 5.170 4.550 0.018 0.000 0.336 90 Y C -0.238 175.660 175.900 -0.004 0.000 1.036 90 Y CA -0.637 57.482 58.100 0.032 0.000 1.125 90 Y CB 1.132 39.662 38.460 0.117 0.000 1.194 90 Y HN 0.526 nan 8.280 nan 0.000 0.469 91 Y N 1.406 121.936 120.300 0.384 0.000 2.468 91 Y HA 0.592 5.148 4.550 0.009 0.000 0.342 91 Y C 0.062 175.950 175.900 -0.021 0.000 1.021 91 Y CA -1.251 57.010 58.100 0.268 0.000 1.079 91 Y CB 1.465 40.189 38.460 0.440 0.000 1.226 91 Y HN 0.697 nan 8.280 nan 0.000 0.460 92 c N 0.506 118.981 118.600 -0.207 0.000 2.470 92 c HA 1.038 5.617 4.570 0.015 0.000 0.341 92 c C -0.117 173.655 174.090 -0.530 0.000 1.190 92 c CA -0.829 54.969 56.329 -0.884 0.000 1.904 92 c CB 0.570 42.326 42.510 -1.258 0.000 2.354 92 c HN 1.028 nan 8.230 nan 0.000 0.509 93 A N 0.705 123.128 122.820 -0.662 0.000 2.606 93 A HA 1.027 5.356 4.320 0.015 0.000 0.293 93 A C -0.723 176.605 177.584 -0.428 0.000 1.082 93 A CA 0.081 51.681 52.037 -0.728 0.000 0.685 93 A CB 1.184 19.309 19.000 -1.458 0.000 1.284 93 A HN 2.556 nan 8.150 nan 0.000 0.408 94 A N -0.030 122.593 122.820 -0.328 0.000 2.594 94 A HA 0.782 5.111 4.320 0.015 0.000 0.291 94 A C -1.634 175.859 177.584 -0.151 0.000 1.105 94 A CA -0.135 51.819 52.037 -0.139 0.000 0.694 94 A CB 1.753 20.637 19.000 -0.192 0.000 1.291 94 A HN 0.865 nan 8.150 nan 0.000 0.410 95 D N 0.540 120.881 120.400 -0.099 0.000 2.613 95 D HA 0.406 5.055 4.640 0.015 0.000 0.312 95 D C -2.134 173.940 176.300 -0.377 0.000 1.202 95 D CA -1.480 52.473 54.000 -0.079 0.000 0.825 95 D CB 0.839 41.716 40.800 0.129 0.000 1.113 95 D HN 0.070 nan 8.370 nan 0.000 0.502 96 P HA -0.057 nan 4.420 nan 0.000 0.220 96 P C 0.731 177.281 177.300 -1.249 0.000 1.144 96 P CA 0.897 62.985 63.100 -1.687 0.000 0.800 96 P CB 0.096 30.686 31.700 -1.850 0.000 0.772 97 W N -0.681 120.395 121.300 -0.373 0.000 3.123 97 W HA 0.205 4.873 4.660 0.013 0.000 0.383 97 W C -0.068 176.427 176.519 -0.041 0.000 1.102 97 W CA -0.006 57.249 57.345 -0.149 0.000 1.865 97 W CB -0.404 28.990 29.460 -0.109 0.000 1.111 97 W HN 0.102 nan 8.180 nan 0.000 0.621 98 E N 0.587 120.861 120.200 0.124 0.000 2.210 98 E HA -0.248 4.111 4.350 0.015 0.000 0.201 98 E C 0.808 177.487 176.600 0.131 0.000 1.339 98 E CA 0.210 56.703 56.400 0.154 0.000 0.699 98 E CB -1.528 28.278 29.700 0.176 0.000 1.126 98 E HN 0.347 nan 8.360 nan 0.000 0.355 99 L N -0.921 120.376 121.223 0.122 0.000 2.208 99 L HA 0.168 4.517 4.340 0.015 0.000 0.196 99 L C 1.382 178.283 176.870 0.051 0.000 1.130 99 L CA 0.375 55.263 54.840 0.081 0.000 0.791 99 L CB -0.117 41.983 42.059 0.068 0.000 0.969 99 L HN 0.168 nan 8.230 nan 0.000 0.468 100 F N 2.297 122.141 119.950 -0.178 0.000 2.613 100 F HA -0.017 4.516 4.527 0.010 0.000 0.341 100 F C 1.319 177.100 175.800 -0.032 0.000 1.288 100 F CA -0.626 57.204 58.000 -0.284 0.000 1.103 100 F CB -0.115 38.560 39.000 -0.543 0.000 1.423 100 F HN 0.243 nan 8.300 nan 0.000 0.651 101 N N 2.072 120.860 118.700 0.148 0.000 2.106 101 N HA -0.133 4.616 4.740 0.015 0.000 0.188 101 N C 0.055 175.693 175.510 0.213 0.000 1.029 101 N CA 0.804 53.956 53.050 0.170 0.000 0.848 101 N CB 0.298 38.883 38.487 0.163 0.000 1.007 101 N HN 0.295 nan 8.380 nan 0.000 0.423 102 V N 0.499 120.470 119.914 0.096 0.000 2.555 102 V HA 0.496 4.625 4.120 0.015 0.000 0.302 102 V C -1.599 174.518 176.094 0.038 0.000 1.038 102 V CA -0.740 61.639 62.300 0.132 0.000 0.887 102 V CB 1.103 32.960 31.823 0.057 0.000 0.991 102 V HN 0.160 nan 8.190 nan 0.000 0.434 103 W N 3.449 124.749 121.300 -0.000 0.000 2.844 103 W HA 0.768 5.433 4.660 0.007 0.000 0.340 103 W C 0.595 177.137 176.519 0.039 0.000 1.093 103 W CA -0.333 57.007 57.345 -0.009 0.000 1.212 103 W CB 1.791 31.216 29.460 -0.059 0.000 1.422 103 W HN 0.867 nan 8.180 nan 0.000 0.515 104 G N 1.242 110.219 108.800 0.296 0.000 2.653 104 G HA2 0.190 4.159 3.960 0.015 0.000 0.265 104 G HA3 0.190 4.159 3.960 0.015 0.000 0.265 104 G C 0.681 175.790 174.900 0.347 0.000 1.237 104 G CA -0.357 44.881 45.100 0.231 0.000 0.946 104 G HN 0.547 nan 8.290 nan 0.000 0.522 105 Q N -0.269 119.673 119.800 0.237 0.000 2.472 105 Q HA 0.234 4.583 4.340 0.015 0.000 0.208 105 Q C 0.830 176.972 176.000 0.236 0.000 0.958 105 Q CA 0.966 56.908 55.803 0.231 0.000 0.932 105 Q CB -0.263 28.551 28.738 0.126 0.000 1.007 105 Q HN 1.786 nan 8.270 nan 0.000 0.508 106 G N 0.221 109.115 108.800 0.156 0.000 2.692 106 G HA2 -0.135 3.834 3.960 0.015 0.000 0.686 106 G HA3 -0.135 3.834 3.960 0.015 0.000 0.686 106 G C -0.930 173.912 174.900 -0.097 0.000 1.243 106 G CA -0.271 44.678 45.100 -0.250 0.000 0.782 106 G HN 0.197 nan 8.290 nan 0.000 0.625 107 T N 1.718 116.228 114.554 -0.073 0.000 2.840 107 T HA 0.510 4.869 4.350 0.015 0.000 0.287 107 T C -0.055 174.686 174.700 0.068 0.000 0.991 107 T CA -0.443 61.677 62.100 0.033 0.000 0.964 107 T CB 1.560 70.487 68.868 0.099 0.000 0.954 107 T HN 1.157 nan 8.240 nan 0.000 0.438 108 L N 5.404 126.650 121.223 0.039 0.000 2.319 108 L HA 0.619 4.968 4.340 0.015 0.000 0.280 108 L C -0.865 176.061 176.870 0.093 0.000 1.099 108 L CA 0.005 54.886 54.840 0.069 0.000 0.828 108 L CB 0.524 42.594 42.059 0.019 0.000 1.150 108 L HN 0.428 nan 8.230 nan 0.000 0.442 109 V N 4.786 124.802 119.914 0.171 0.000 2.407 109 V HA 0.479 4.608 4.120 0.015 0.000 0.291 109 V C -0.145 176.055 176.094 0.177 0.000 1.018 109 V CA -0.428 61.948 62.300 0.126 0.000 0.842 109 V CB 1.484 33.335 31.823 0.046 0.000 0.996 109 V HN 0.878 nan 8.190 nan 0.000 0.426 110 S N 4.069 119.864 115.700 0.159 0.000 2.433 110 S HA 0.632 5.111 4.470 0.015 0.000 0.310 110 S C -0.326 174.480 174.600 0.344 0.000 1.097 110 S CA -0.528 57.824 58.200 0.253 0.000 1.103 110 S CB 1.638 64.927 63.200 0.149 0.000 0.992 110 S HN 0.450 nan 8.310 nan 0.000 0.469 111 V N 3.044 123.140 119.914 0.304 0.000 2.357 111 V HA 0.798 4.927 4.120 0.015 0.000 0.284 111 V C 0.033 176.206 176.094 0.132 0.000 1.018 111 V CA -0.284 62.138 62.300 0.203 0.000 0.841 111 V CB 1.278 33.178 31.823 0.127 0.000 0.991 111 V HN 0.836 nan 8.190 nan 0.000 0.437 112 S N 2.439 118.132 115.700 -0.012 0.000 2.565 112 S HA 0.366 4.845 4.470 0.015 0.000 0.269 112 S C 0.899 175.329 174.600 -0.283 0.000 1.153 112 S CA 0.159 58.211 58.200 -0.247 0.000 0.835 112 S CB 2.094 64.910 63.200 -0.639 0.000 1.122 112 S HN 0.933 nan 8.310 nan 0.000 0.462 113 S N 1.802 117.353 115.700 -0.247 0.000 2.489 113 S HA 0.309 4.788 4.470 0.015 0.000 0.228 113 S C 0.981 175.437 174.600 -0.240 0.000 0.995 113 S CA 0.430 58.519 58.200 -0.184 0.000 0.934 113 S CB -0.524 62.597 63.200 -0.132 0.000 0.771 113 S HN 1.156 nan 8.310 nan 0.000 0.522 114 A N 1.472 124.047 122.820 -0.408 0.000 2.366 114 A HA 0.636 4.965 4.320 0.015 0.000 0.249 114 A C 0.436 177.784 177.584 -0.393 0.000 1.084 114 A CA -0.387 51.406 52.037 -0.406 0.000 0.794 114 A CB 0.337 19.037 19.000 -0.499 0.000 1.034 114 A HN 0.354 nan 8.150 nan 0.000 0.491 115 S N -0.531 115.104 115.700 -0.107 0.000 2.681 115 S HA 0.487 4.966 4.470 0.015 0.000 0.299 115 S C 0.158 174.946 174.600 0.313 0.000 1.113 115 S CA -0.481 57.773 58.200 0.090 0.000 1.013 115 S CB 1.190 64.433 63.200 0.071 0.000 1.076 115 S HN 0.765 nan 8.310 nan 0.000 0.534 116 T N 3.033 117.822 114.554 0.392 0.000 2.822 116 T HA 0.098 4.457 4.350 0.015 0.000 0.288 116 T C -0.005 174.879 174.700 0.307 0.000 0.991 116 T CA 0.762 63.102 62.100 0.400 0.000 1.176 116 T CB -0.353 68.656 68.868 0.235 0.000 0.951 116 T HN 0.444 nan 8.240 nan 0.000 0.526 117 K N 2.003 122.616 120.400 0.355 0.000 2.523 117 K HA 0.551 4.880 4.320 0.015 0.000 0.257 117 K C 0.023 176.729 176.600 0.176 0.000 0.932 117 K CA -0.797 55.628 56.287 0.231 0.000 0.812 117 K CB 1.793 34.397 32.500 0.175 0.000 1.326 117 K HN 0.686 nan 8.250 nan 0.000 0.433 118 G N 3.128 112.008 108.800 0.133 0.000 2.507 118 G HA2 0.407 4.376 3.960 0.015 0.000 0.271 118 G HA3 0.407 4.376 3.960 0.015 0.000 0.271 118 G C -2.466 172.423 174.900 -0.017 0.000 1.189 118 G CA -1.010 44.121 45.100 0.051 0.000 0.859 118 G HN 0.456 nan 8.290 nan 0.000 0.542 119 P HA 0.334 nan 4.420 nan 0.000 0.281 119 P C -0.551 176.689 177.300 -0.101 0.000 1.264 119 P CA -0.494 62.590 63.100 -0.027 0.000 0.824 119 P CB 1.836 33.521 31.700 -0.024 0.000 1.092 120 S N -0.137 115.466 115.700 -0.161 0.000 2.489 120 S HA 0.408 4.887 4.470 0.015 0.000 0.291 120 S C -0.225 174.032 174.600 -0.571 0.000 1.151 120 S CA -0.560 57.407 58.200 -0.389 0.000 1.082 120 S CB 0.664 63.584 63.200 -0.467 0.000 1.019 120 S HN 0.192 nan 8.310 nan 0.000 0.492 121 V N 4.706 124.266 119.914 -0.589 0.000 2.378 121 V HA 0.501 4.630 4.120 0.015 0.000 0.288 121 V C -1.059 174.755 176.094 -0.466 0.000 1.016 121 V CA -0.550 61.495 62.300 -0.424 0.000 0.840 121 V CB 0.402 32.094 31.823 -0.219 0.000 0.994 121 V HN 0.700 nan 8.190 nan 0.000 0.431 122 F N 6.258 126.230 119.950 0.037 0.000 2.470 122 F HA 0.680 5.215 4.527 0.014 0.000 0.329 122 F C -1.990 173.844 175.800 0.057 0.000 1.072 122 F CA -2.842 55.183 58.000 0.042 0.000 0.989 122 F CB 1.567 40.592 39.000 0.042 0.000 1.193 122 F HN 0.273 nan 8.300 nan 0.000 0.481 123 P HA 0.300 nan 4.420 nan 0.000 0.281 123 P C -1.029 176.376 177.300 0.176 0.000 1.249 123 P CA -0.255 62.962 63.100 0.195 0.000 0.810 123 P CB 1.603 33.400 31.700 0.161 0.000 1.008 124 L N 1.786 123.111 121.223 0.170 0.000 2.387 124 L HA 0.433 4.782 4.340 0.015 0.000 0.259 124 L C 0.646 177.581 176.870 0.108 0.000 1.050 124 L CA -0.848 54.069 54.840 0.128 0.000 0.922 124 L CB 0.890 43.032 42.059 0.137 0.000 1.280 124 L HN 0.386 nan 8.230 nan 0.000 0.449 125 A N 4.136 127.009 122.820 0.088 0.000 2.440 125 A HA 0.556 4.885 4.320 0.015 0.000 0.251 125 A C -2.279 175.333 177.584 0.046 0.000 1.089 125 A CA -0.932 51.150 52.037 0.075 0.000 0.779 125 A CB -0.254 18.787 19.000 0.069 0.000 1.022 125 A HN 0.337 nan 8.150 nan 0.000 0.492 126 P HA 0.329 nan 4.420 nan 0.000 0.271 126 P C -0.085 177.227 177.300 0.020 0.000 1.216 126 P CA 0.090 63.197 63.100 0.012 0.000 0.776 126 P CB 1.120 32.821 31.700 0.002 0.000 0.881 127 S N -0.372 115.335 115.700 0.011 0.000 2.724 127 S HA 0.294 4.773 4.470 0.015 0.000 0.278 127 S C 0.962 175.566 174.600 0.007 0.000 1.190 127 S CA 0.065 58.273 58.200 0.013 0.000 0.860 127 S CB 0.251 63.460 63.200 0.014 0.000 1.206 127 S HN 0.304 nan 8.310 nan 0.000 0.507 128 S N 0.317 116.022 115.700 0.008 0.000 2.474 128 S HA 0.025 4.504 4.470 0.015 0.000 0.235 128 S C 1.096 175.698 174.600 0.003 0.000 0.997 128 S CA 0.473 58.675 58.200 0.005 0.000 0.949 128 S CB -0.496 62.708 63.200 0.005 0.000 0.766 128 S HN 0.562 nan 8.310 nan 0.000 0.517 129 K N 1.753 122.155 120.400 0.003 0.000 2.444 129 K HA 0.195 4.524 4.320 0.015 0.000 0.193 129 K C 1.221 177.822 176.600 0.001 0.000 1.024 129 K CA 0.715 57.004 56.287 0.002 0.000 1.077 129 K CB 0.254 32.756 32.500 0.003 0.000 0.833 129 K HN 0.632 nan 8.250 nan 0.000 0.517 130 S N -0.699 115.001 115.700 -0.001 0.000 2.952 130 S HA 0.067 4.546 4.470 0.015 0.000 0.251 130 S C 0.201 174.794 174.600 -0.011 0.000 1.021 130 S CA -0.703 57.494 58.200 -0.005 0.000 1.067 130 S CB -0.013 63.184 63.200 -0.005 0.000 1.002 130 S HN 0.085 nan 8.310 nan 0.000 0.574 131 T N -0.175 114.374 114.554 -0.008 0.000 2.797 131 T HA 0.696 5.055 4.350 0.015 0.000 0.279 131 T C -0.515 174.181 174.700 -0.007 0.000 0.991 131 T CA -0.617 61.477 62.100 -0.010 0.000 0.979 131 T CB 1.644 70.509 68.868 -0.006 0.000 0.943 131 T HN 0.106 nan 8.240 nan 0.000 0.444 132 S N 2.329 118.023 115.700 -0.009 0.000 2.664 132 S HA 0.618 5.097 4.470 0.015 0.000 0.262 132 S C 1.023 175.619 174.600 -0.006 0.000 1.229 132 S CA 0.460 58.656 58.200 -0.006 0.000 1.151 132 S CB -0.424 62.773 63.200 -0.005 0.000 1.054 132 S HN 1.736 nan 8.310 nan 0.000 0.483 133 G N 4.365 113.163 108.800 -0.004 0.000 2.595 133 G HA2 -0.259 3.709 3.960 0.015 0.000 0.297 133 G HA3 -0.259 3.709 3.960 0.015 0.000 0.297 133 G C 0.780 175.677 174.900 -0.004 0.000 1.181 133 G CA 0.227 45.325 45.100 -0.003 0.000 0.963 133 G HN 1.606 nan 8.290 nan 0.000 0.541 134 G N 0.123 108.920 108.800 -0.005 0.000 3.393 134 G HA2 0.513 4.482 3.960 0.015 0.000 0.255 134 G HA3 0.513 4.482 3.960 0.015 0.000 0.255 134 G C 0.302 175.196 174.900 -0.011 0.000 1.097 134 G CA 1.395 46.492 45.100 -0.005 0.000 0.780 134 G HN 0.919 nan 8.290 nan 0.000 0.540 135 T N 0.603 115.147 114.554 -0.017 0.000 2.888 135 T HA 0.718 5.077 4.350 0.015 0.000 0.284 135 T C -0.394 174.284 174.700 -0.036 0.000 1.017 135 T CA -0.189 61.893 62.100 -0.031 0.000 1.022 135 T CB 2.087 70.934 68.868 -0.034 0.000 1.013 135 T HN 0.303 nan 8.240 nan 0.000 0.465 136 A N 1.375 124.159 122.820 -0.060 0.000 2.435 136 A HA 0.902 5.230 4.320 0.015 0.000 0.304 136 A C -0.737 176.783 177.584 -0.107 0.000 1.064 136 A CA -0.896 51.102 52.037 -0.065 0.000 0.727 136 A CB 1.347 20.314 19.000 -0.055 0.000 1.284 136 A HN 1.055 nan 8.150 nan 0.000 0.415 137 A N 1.139 123.908 122.820 -0.084 0.000 2.330 137 A HA 0.837 5.165 4.320 0.015 0.000 0.327 137 A C -0.544 176.980 177.584 -0.100 0.000 1.155 137 A CA -0.395 51.581 52.037 -0.101 0.000 0.803 137 A CB 0.390 19.366 19.000 -0.041 0.000 1.208 137 A HN 2.016 nan 8.150 nan 0.000 0.477 138 L N -0.391 120.738 121.223 -0.156 0.000 2.491 138 L HA 1.078 5.427 4.340 0.015 0.000 0.254 138 L C -0.021 176.807 176.870 -0.070 0.000 1.048 138 L CA -0.141 54.643 54.840 -0.094 0.000 0.855 138 L CB 1.565 43.546 42.059 -0.130 0.000 1.466 138 L HN 1.298 nan 8.230 nan 0.000 0.409 139 G N -1.182 107.706 108.800 0.147 0.000 2.428 139 G HA2 0.552 4.521 3.960 0.015 0.000 0.305 139 G HA3 0.552 4.521 3.960 0.015 0.000 0.305 139 G C -2.024 173.159 174.900 0.471 0.000 1.260 139 G CA -0.284 45.054 45.100 0.396 0.000 0.853 139 G HN 0.811 nan 8.290 nan 0.000 0.480 140 c N -0.565 118.289 118.600 0.425 0.000 2.609 140 c HA 0.714 5.293 4.570 0.015 0.000 0.313 140 c C -0.680 173.528 174.090 0.197 0.000 1.175 140 c CA -0.541 55.927 56.329 0.231 0.000 1.434 140 c CB 0.909 43.456 42.510 0.062 0.000 2.005 140 c HN 0.778 nan 8.230 nan 0.000 0.471 141 L N 4.321 125.652 121.223 0.180 0.000 2.276 141 L HA 0.611 4.960 4.340 0.015 0.000 0.286 141 L C -0.514 176.438 176.870 0.136 0.000 1.024 141 L CA 0.169 55.123 54.840 0.190 0.000 0.826 141 L CB 0.995 43.205 42.059 0.252 0.000 1.211 141 L HN 0.521 nan 8.230 nan 0.000 0.422 142 V N 5.846 125.835 119.914 0.125 0.000 2.304 142 V HA 0.354 4.483 4.120 0.015 0.000 0.262 142 V C 0.306 176.518 176.094 0.197 0.000 1.061 142 V CA -0.491 61.860 62.300 0.085 0.000 0.872 142 V CB 0.314 32.172 31.823 0.058 0.000 1.077 142 V HN 0.721 nan 8.190 nan 0.000 0.480 143 K N 2.921 123.404 120.400 0.138 0.000 2.203 143 K HA 0.416 4.745 4.320 0.015 0.000 0.251 143 K C -0.518 176.175 176.600 0.156 0.000 0.944 143 K CA -0.580 55.817 56.287 0.185 0.000 0.829 143 K CB 0.980 33.634 32.500 0.256 0.000 1.125 143 K HN 0.611 nan 8.250 nan 0.000 0.430 144 D N 2.139 122.608 120.400 0.115 0.000 2.828 144 D HA -0.220 4.429 4.640 0.015 0.000 0.241 144 D C -1.211 175.152 176.300 0.105 0.000 1.142 144 D CA 1.222 55.261 54.000 0.066 0.000 0.755 144 D CB -1.337 39.507 40.800 0.075 0.000 1.014 144 D HN 0.495 nan 8.370 nan 0.000 0.420 145 Y N -1.330 118.997 120.300 0.045 0.000 2.602 145 Y HA 0.823 5.383 4.550 0.017 0.000 0.342 145 Y C -1.038 174.989 175.900 0.212 0.000 1.029 145 Y CA -1.823 56.248 58.100 -0.048 0.000 1.080 145 Y CB 1.636 39.879 38.460 -0.363 0.000 1.284 145 Y HN -0.023 nan 8.280 nan 0.000 0.485 146 F N 3.119 123.199 119.950 0.217 0.000 2.652 146 F HA 0.646 5.179 4.527 0.010 0.000 0.320 146 F C -3.221 172.846 175.800 0.444 0.000 1.115 146 F CA -1.820 56.379 58.000 0.332 0.000 1.053 146 F CB 2.264 41.375 39.000 0.185 0.000 1.297 146 F HN 0.479 nan 8.300 nan 0.000 0.471 147 P HA 0.297 nan 4.420 nan 0.000 0.328 147 P C -0.997 176.280 177.300 -0.038 0.000 1.288 147 P CA -0.294 62.370 63.100 -0.727 0.000 0.786 147 P CB 1.424 32.448 31.700 -1.127 0.000 1.388 148 E N 0.276 120.315 120.200 -0.267 0.000 2.408 148 E HA 0.208 4.567 4.350 0.015 0.000 0.259 148 E C -1.725 174.821 176.600 -0.090 0.000 1.110 148 E CA -0.818 55.481 56.400 -0.168 0.000 0.929 148 E CB -0.268 29.226 29.700 -0.344 0.000 0.971 148 E HN 0.426 nan 8.360 nan 0.000 0.438 149 P HA 0.393 nan 4.420 nan 0.000 0.293 149 P C -1.143 176.131 177.300 -0.043 0.000 1.305 149 P CA -0.624 62.452 63.100 -0.040 0.000 0.874 149 P CB 1.708 33.374 31.700 -0.056 0.000 1.288 150 V N -0.422 119.424 119.914 -0.113 0.000 2.841 150 V HA 0.640 4.769 4.120 0.015 0.000 0.310 150 V C -0.813 175.208 176.094 -0.122 0.000 1.090 150 V CA -0.361 61.819 62.300 -0.201 0.000 0.930 150 V CB 2.004 33.491 31.823 -0.560 0.000 1.014 150 V HN 0.924 nan 8.190 nan 0.000 0.425 151 T N 3.085 117.575 114.554 -0.106 0.000 2.885 151 T HA 0.858 5.217 4.350 0.015 0.000 0.285 151 T C -0.941 173.709 174.700 -0.083 0.000 1.019 151 T CA -0.706 61.352 62.100 -0.071 0.000 1.010 151 T CB 1.687 70.520 68.868 -0.058 0.000 1.022 151 T HN 0.765 nan 8.240 nan 0.000 0.466 152 V N 2.357 122.237 119.914 -0.057 0.000 2.709 152 V HA 0.803 4.932 4.120 0.015 0.000 0.308 152 V C -0.086 175.968 176.094 -0.066 0.000 1.062 152 V CA -0.780 61.463 62.300 -0.094 0.000 0.901 152 V CB 1.859 33.644 31.823 -0.064 0.000 1.003 152 V HN 1.325 nan 8.190 nan 0.000 0.425 153 S N 2.273 117.883 115.700 -0.149 0.000 2.667 153 S HA 0.840 5.319 4.470 0.015 0.000 0.292 153 S C -1.820 172.651 174.600 -0.215 0.000 1.126 153 S CA -0.798 57.370 58.200 -0.053 0.000 0.881 153 S CB 1.991 65.178 63.200 -0.022 0.000 1.132 153 S HN 0.529 nan 8.310 nan 0.000 0.492 154 W N 0.841 122.154 121.300 0.022 0.000 2.702 154 W HA 0.539 5.207 4.660 0.014 0.000 0.331 154 W C -0.194 176.353 176.519 0.047 0.000 1.049 154 W CA -0.245 57.127 57.345 0.046 0.000 1.230 154 W CB 0.914 30.409 29.460 0.059 0.000 1.408 154 W HN 0.831 nan 8.180 nan 0.000 0.492 155 N N 1.938 120.769 118.700 0.219 0.000 2.707 155 N HA -0.243 4.506 4.740 0.015 0.000 0.253 155 N C 0.184 175.740 175.510 0.077 0.000 0.998 155 N CA 1.686 54.817 53.050 0.135 0.000 0.751 155 N CB -1.626 36.959 38.487 0.163 0.000 0.920 155 N HN 0.536 nan 8.380 nan 0.000 0.539 156 S N -2.788 112.933 115.700 0.035 0.000 3.587 156 S HA -0.158 4.320 4.470 0.015 0.000 0.337 156 S C 1.392 176.011 174.600 0.032 0.000 1.119 156 S CA 1.838 60.047 58.200 0.014 0.000 0.976 156 S CB -1.523 61.681 63.200 0.006 0.000 0.922 156 S HN 1.591 nan 8.310 nan 0.000 0.503 157 G N -0.479 108.359 108.800 0.063 0.000 2.217 157 G HA2 -0.145 3.824 3.960 0.015 0.000 0.246 157 G HA3 -0.145 3.824 3.960 0.015 0.000 0.246 157 G C 0.881 175.823 174.900 0.070 0.000 0.990 157 G CA 0.864 46.003 45.100 0.065 0.000 0.627 157 G HN 1.685 nan 8.290 nan 0.000 0.522 158 A N -0.857 122.007 122.820 0.074 0.000 2.067 158 A HA 0.519 4.848 4.320 0.015 0.000 0.219 158 A C 1.189 178.822 177.584 0.082 0.000 1.158 158 A CA 1.744 53.820 52.037 0.064 0.000 0.661 158 A CB 0.028 19.061 19.000 0.055 0.000 0.801 158 A HN 1.333 nan 8.150 nan 0.000 0.452 159 L N 0.587 121.888 121.223 0.130 0.000 2.294 159 L HA 0.495 4.844 4.340 0.015 0.000 0.283 159 L C 0.826 177.758 176.870 0.104 0.000 1.015 159 L CA 0.818 55.735 54.840 0.129 0.000 0.831 159 L CB 1.514 43.700 42.059 0.211 0.000 1.217 159 L HN 0.257 nan 8.230 nan 0.000 0.420 160 T N -0.957 113.619 114.554 0.036 0.000 2.980 160 T HA 0.164 4.522 4.350 0.015 0.000 0.252 160 T C 0.790 175.455 174.700 -0.058 0.000 0.962 160 T CA 0.404 62.509 62.100 0.009 0.000 0.932 160 T CB -0.105 68.772 68.868 0.016 0.000 1.188 160 T HN 0.471 nan 8.240 nan 0.000 0.500 161 S N 1.030 116.692 115.700 -0.062 0.000 2.516 161 S HA 0.443 4.922 4.470 0.015 0.000 0.282 161 S C 1.604 176.100 174.600 -0.172 0.000 1.286 161 S CA 0.727 58.870 58.200 -0.096 0.000 1.066 161 S CB -0.503 62.659 63.200 -0.062 0.000 0.884 161 S HN 1.429 nan 8.310 nan 0.000 0.491 162 G N 3.074 111.735 108.800 -0.230 0.000 2.162 162 G HA2 -0.220 3.749 3.960 0.015 0.000 0.260 162 G HA3 -0.220 3.749 3.960 0.015 0.000 0.260 162 G C 0.093 174.690 174.900 -0.504 0.000 0.976 162 G CA 0.174 45.068 45.100 -0.344 0.000 0.655 162 G HN 0.953 nan 8.290 nan 0.000 0.533 163 V N 0.653 120.309 119.914 -0.430 0.000 2.498 163 V HA 0.533 4.662 4.120 0.015 0.000 0.279 163 V C 0.304 176.168 176.094 -0.384 0.000 1.048 163 V CA -0.223 61.852 62.300 -0.375 0.000 0.967 163 V CB 1.228 32.952 31.823 -0.165 0.000 0.988 163 V HN 0.422 nan 8.190 nan 0.000 0.473 164 H N 1.665 120.661 119.070 -0.123 0.000 2.823 164 H HA 0.429 4.995 4.556 0.016 0.000 0.332 164 H C -0.526 174.663 175.328 -0.233 0.000 0.980 164 H CA -0.510 55.385 56.048 -0.256 0.000 1.286 164 H CB 1.565 31.099 29.762 -0.379 0.000 1.541 164 H HN 0.601 nan 8.280 nan 0.000 0.521 165 T N 4.638 119.144 114.554 -0.080 0.000 2.772 165 T HA 0.251 4.610 4.350 0.015 0.000 0.288 165 T C -0.281 174.368 174.700 -0.086 0.000 0.994 165 T CA -0.612 61.512 62.100 0.041 0.000 0.951 165 T CB 0.103 69.036 68.868 0.109 0.000 0.933 165 T HN 0.203 nan 8.240 nan 0.000 0.447 166 F N 3.338 123.360 119.950 0.120 0.000 2.380 166 F HA 0.430 4.964 4.527 0.013 0.000 0.325 166 F C -1.684 174.171 175.800 0.091 0.000 1.136 166 F CA -2.446 55.608 58.000 0.089 0.000 1.171 166 F CB -0.166 38.884 39.000 0.083 0.000 1.230 166 F HN 0.322 nan 8.300 nan 0.000 0.554 167 P HA 0.192 nan 4.420 nan 0.000 0.269 167 P C -0.944 176.487 177.300 0.218 0.000 1.209 167 P CA -0.242 62.970 63.100 0.188 0.000 0.776 167 P CB 0.517 32.307 31.700 0.152 0.000 0.876 168 A N 2.310 125.252 122.820 0.203 0.000 2.386 168 A HA 0.481 4.810 4.320 0.015 0.000 0.248 168 A C 0.036 177.767 177.584 0.244 0.000 1.082 168 A CA -0.260 51.924 52.037 0.245 0.000 0.789 168 A CB 0.007 19.166 19.000 0.265 0.000 1.025 168 A HN 0.451 nan 8.150 nan 0.000 0.490 169 V N 0.072 120.118 119.914 0.221 0.000 2.628 169 V HA 0.705 4.833 4.120 0.015 0.000 0.306 169 V C -0.441 175.720 176.094 0.113 0.000 1.045 169 V CA -0.999 61.394 62.300 0.155 0.000 0.905 169 V CB 1.297 33.168 31.823 0.080 0.000 0.997 169 V HN 0.865 nan 8.190 nan 0.000 0.436 170 L N 4.286 125.513 121.223 0.007 0.000 2.257 170 L HA 0.516 4.865 4.340 0.015 0.000 0.290 170 L C 0.288 177.048 176.870 -0.184 0.000 1.044 170 L CA 0.339 55.008 54.840 -0.284 0.000 0.810 170 L CB 0.857 42.712 42.059 -0.340 0.000 1.193 170 L HN 0.901 nan 8.230 nan 0.000 0.425 171 Q N 2.059 121.739 119.800 -0.199 0.000 2.312 171 Q HA 0.216 4.565 4.340 0.015 0.000 0.236 171 Q C 1.268 177.191 176.000 -0.129 0.000 0.965 171 Q CA 0.291 56.020 55.803 -0.123 0.000 0.894 171 Q CB 0.868 29.549 28.738 -0.095 0.000 1.225 171 Q HN 0.820 nan 8.270 nan 0.000 0.478 172 S N -0.366 115.282 115.700 -0.087 0.000 2.465 172 S HA -0.187 4.292 4.470 0.015 0.000 0.241 172 S C 1.671 176.217 174.600 -0.091 0.000 1.000 172 S CA 1.304 59.457 58.200 -0.079 0.000 0.964 172 S CB -0.370 62.798 63.200 -0.054 0.000 0.763 172 S HN 0.673 nan 8.310 nan 0.000 0.512 173 S N 0.531 116.172 115.700 -0.098 0.000 2.522 173 S HA 0.380 4.859 4.470 0.015 0.000 0.227 173 S C 1.670 176.182 174.600 -0.147 0.000 0.986 173 S CA 0.474 58.614 58.200 -0.100 0.000 0.929 173 S CB -0.760 62.392 63.200 -0.079 0.000 0.769 173 S HN 1.493 nan 8.310 nan 0.000 0.529 174 G N 0.430 109.117 108.800 -0.188 0.000 2.157 174 G HA2 -0.197 3.771 3.960 0.015 0.000 0.248 174 G HA3 -0.197 3.771 3.960 0.015 0.000 0.248 174 G C -0.181 174.534 174.900 -0.308 0.000 0.979 174 G CA 0.254 45.197 45.100 -0.262 0.000 0.650 174 G HN 0.530 nan 8.290 nan 0.000 0.529 175 L N -0.539 120.533 121.223 -0.251 0.000 2.330 175 L HA 0.731 5.080 4.340 0.015 0.000 0.271 175 L C 0.335 177.005 176.870 -0.333 0.000 1.013 175 L CA -1.594 53.131 54.840 -0.192 0.000 0.816 175 L CB 1.251 43.257 42.059 -0.089 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.113 120.201 120.300 -0.354 0.000 2.374 176 Y HA 0.525 5.081 4.550 0.011 0.000 0.322 176 Y C 0.481 176.081 175.900 -0.500 0.000 1.275 176 Y CA -0.118 57.667 58.100 -0.525 0.000 1.307 176 Y CB 1.866 39.770 38.460 -0.927 0.000 1.282 176 Y HN 0.451 nan 8.280 nan 0.000 0.509 177 S N 1.908 117.597 115.700 -0.019 0.000 2.543 177 S HA 0.753 5.232 4.470 0.015 0.000 0.271 177 S C -1.953 172.784 174.600 0.229 0.000 1.148 177 S CA -0.647 57.632 58.200 0.131 0.000 0.914 177 S CB 0.580 63.835 63.200 0.092 0.000 1.096 177 S HN 0.601 nan 8.310 nan 0.000 0.471 178 L N 1.759 123.160 121.223 0.298 0.000 2.479 178 L HA 1.017 5.365 4.340 0.015 0.000 0.255 178 L C -0.681 176.326 176.870 0.228 0.000 1.026 178 L CA -0.541 54.458 54.840 0.266 0.000 0.842 178 L CB 1.478 43.722 42.059 0.308 0.000 1.444 178 L HN 0.639 nan 8.230 nan 0.000 0.409 179 S N -0.034 115.814 115.700 0.246 0.000 2.568 179 S HA 0.901 5.380 4.470 0.015 0.000 0.293 179 S C -0.610 174.242 174.600 0.420 0.000 1.089 179 S CA -0.381 57.973 58.200 0.257 0.000 0.945 179 S CB 1.549 64.825 63.200 0.126 0.000 1.077 179 S HN 1.150 nan 8.310 nan 0.000 0.485 180 S N 0.751 116.695 115.700 0.407 0.000 2.614 180 S HA 0.721 5.200 4.470 0.015 0.000 0.288 180 S C -0.725 174.192 174.600 0.528 0.000 1.137 180 S CA -0.374 58.118 58.200 0.486 0.000 0.992 180 S CB 0.682 64.153 63.200 0.451 0.000 1.026 180 S HN 1.711 nan 8.310 nan 0.000 0.486 181 V N 2.189 122.340 119.914 0.395 0.000 3.141 181 V HA 1.027 5.156 4.120 0.015 0.000 0.312 181 V C -0.861 175.113 176.094 -0.200 0.000 1.157 181 V CA -0.688 61.701 62.300 0.148 0.000 1.041 181 V CB 1.551 33.508 31.823 0.222 0.000 1.071 181 V HN 0.819 nan 8.190 nan 0.000 0.441 182 V N 1.623 121.267 119.914 -0.451 0.000 2.969 182 V HA 0.790 4.919 4.120 0.015 0.000 0.304 182 V C -0.285 175.546 176.094 -0.439 0.000 1.192 182 V CA 0.521 62.468 62.300 -0.587 0.000 0.962 182 V CB 2.648 33.852 31.823 -1.032 0.000 1.045 182 V HN 1.502 nan 8.190 nan 0.000 0.428 183 T N 3.643 117.995 114.554 -0.336 0.000 2.794 183 T HA 0.824 5.183 4.350 0.015 0.000 0.280 183 T C -0.388 174.160 174.700 -0.253 0.000 0.987 183 T CA -0.196 61.759 62.100 -0.242 0.000 0.993 183 T CB 1.300 70.081 68.868 -0.144 0.000 0.939 183 T HN 1.577 nan 8.240 nan 0.000 0.449 184 V N -0.759 119.012 119.914 -0.238 0.000 3.167 184 V HA 0.828 4.957 4.120 0.015 0.000 0.310 184 V C -3.288 172.754 176.094 -0.087 0.000 1.207 184 V CA -3.380 58.813 62.300 -0.178 0.000 1.059 184 V CB 1.561 33.215 31.823 -0.283 0.000 1.079 184 V HN 0.597 nan 8.190 nan 0.000 0.446 185 P HA 0.232 nan 4.420 nan 0.000 0.271 185 P C 0.938 178.246 177.300 0.014 0.000 1.233 185 P CA 0.436 63.535 63.100 -0.001 0.000 0.764 185 P CB 1.061 32.772 31.700 0.019 0.000 0.825 186 S N 1.704 117.405 115.700 0.002 0.000 2.440 186 S HA -0.185 4.294 4.470 0.015 0.000 0.238 186 S C 1.715 176.334 174.600 0.031 0.000 1.010 186 S CA 1.493 59.700 58.200 0.012 0.000 0.972 186 S CB -1.160 62.042 63.200 0.003 0.000 0.774 186 S HN 0.495 nan 8.310 nan 0.000 0.501 187 S N 2.015 117.733 115.700 0.029 0.000 2.481 187 S HA -0.037 4.442 4.470 0.015 0.000 0.231 187 S C 1.818 176.445 174.600 0.046 0.000 0.996 187 S CA 0.759 58.978 58.200 0.031 0.000 0.942 187 S CB -0.723 62.490 63.200 0.022 0.000 0.768 187 S HN 0.778 nan 8.310 nan 0.000 0.520 188 S N 1.190 116.933 115.700 0.071 0.000 2.548 188 S HA 0.282 4.761 4.470 0.015 0.000 0.215 188 S C 1.616 176.300 174.600 0.139 0.000 0.976 188 S CA -0.193 58.066 58.200 0.098 0.000 0.908 188 S CB -0.702 62.584 63.200 0.143 0.000 0.781 188 S HN 0.486 nan 8.310 nan 0.000 0.519 189 L N 1.234 122.543 121.223 0.143 0.000 2.079 189 L HA -0.008 4.341 4.340 0.015 0.000 0.210 189 L C 2.729 179.662 176.870 0.106 0.000 1.081 189 L CA 1.433 56.372 54.840 0.165 0.000 0.752 189 L CB -0.966 41.157 42.059 0.107 0.000 0.896 189 L HN 0.572 nan 8.230 nan 0.000 0.433 190 G N -1.579 107.259 108.800 0.064 0.000 2.813 190 G HA2 -0.086 3.883 3.960 0.015 0.000 0.209 190 G HA3 -0.086 3.883 3.960 0.015 0.000 0.209 190 G C 1.450 176.363 174.900 0.021 0.000 1.150 190 G CA 0.981 46.105 45.100 0.040 0.000 0.785 190 G HN 0.473 nan 8.290 nan 0.000 0.535 191 T N -2.996 111.565 114.554 0.011 0.000 3.125 191 T HA 0.209 4.567 4.350 0.015 0.000 0.252 191 T C 0.944 175.604 174.700 -0.065 0.000 0.981 191 T CA -0.072 62.017 62.100 -0.017 0.000 1.069 191 T CB 0.028 68.889 68.868 -0.012 0.000 1.091 191 T HN 0.094 nan 8.240 nan 0.000 0.460 192 Q N 2.639 122.374 119.800 -0.109 0.000 2.304 192 Q HA 0.424 4.773 4.340 0.015 0.000 0.260 192 Q C -0.848 174.873 176.000 -0.465 0.000 0.965 192 Q CA 0.292 55.916 55.803 -0.298 0.000 0.898 192 Q CB 0.740 29.240 28.738 -0.396 0.000 1.196 192 Q HN 0.338 nan 8.270 nan 0.000 0.402 193 T N 4.901 119.211 114.554 -0.407 0.000 2.856 193 T HA 0.363 4.722 4.350 0.015 0.000 0.292 193 T C -1.115 173.328 174.700 -0.429 0.000 0.980 193 T CA 0.050 61.980 62.100 -0.283 0.000 1.091 193 T CB 0.157 68.955 68.868 -0.118 0.000 0.936 193 T HN 0.381 nan 8.240 nan 0.000 0.503 194 Y N 2.505 122.885 120.300 0.132 0.000 2.326 194 Y HA 0.576 5.135 4.550 0.015 0.000 0.331 194 Y C 0.028 176.091 175.900 0.273 0.000 0.962 194 Y CA -1.118 57.128 58.100 0.242 0.000 1.167 194 Y CB 0.977 39.585 38.460 0.246 0.000 1.148 194 Y HN 0.456 nan 8.280 nan 0.000 0.463 195 I N 3.889 124.680 120.570 0.368 0.000 2.466 195 I HA 0.377 4.556 4.170 0.015 0.000 0.289 195 I C -0.668 175.332 176.117 -0.195 0.000 1.026 195 I CA -0.955 60.402 61.300 0.095 0.000 1.078 195 I CB 1.461 39.477 38.000 0.026 0.000 1.249 195 I HN 0.669 nan 8.210 nan 0.000 0.429 196 c N 2.940 121.175 118.600 -0.608 0.000 2.307 196 c HA 0.569 5.148 4.570 0.015 0.000 0.340 196 c C -0.153 173.613 174.090 -0.540 0.000 1.275 196 c CA -0.857 54.790 56.329 -1.137 0.000 1.811 196 c CB -0.627 40.962 42.510 -1.535 0.000 2.372 196 c HN 0.780 nan 8.230 nan 0.000 0.531 197 N N 2.278 120.716 118.700 -0.436 0.000 2.439 197 N HA 0.528 5.277 4.740 0.015 0.000 0.249 197 N C -0.805 174.569 175.510 -0.226 0.000 1.003 197 N CA -0.424 52.478 53.050 -0.246 0.000 0.942 197 N CB 1.531 39.921 38.487 -0.162 0.000 1.115 197 N HN 0.648 nan 8.380 nan 0.000 0.505 198 V N 2.226 122.026 119.914 -0.190 0.000 2.427 198 V HA 0.351 4.480 4.120 0.015 0.000 0.286 198 V C -0.107 175.915 176.094 -0.121 0.000 1.034 198 V CA -0.800 61.402 62.300 -0.163 0.000 0.893 198 V CB 1.242 32.964 31.823 -0.169 0.000 0.982 198 V HN 0.758 nan 8.190 nan 0.000 0.452 199 N N 2.221 120.855 118.700 -0.110 0.000 2.461 199 N HA 0.309 5.058 4.740 0.015 0.000 0.284 199 N C -0.973 174.498 175.510 -0.064 0.000 1.049 199 N CA -0.549 52.453 53.050 -0.080 0.000 0.889 199 N CB 0.805 39.246 38.487 -0.078 0.000 1.365 199 N HN 0.905 nan 8.380 nan 0.000 0.499 200 H N 4.339 123.314 119.070 -0.158 0.000 2.643 200 H HA 0.187 4.751 4.556 0.014 0.000 0.259 200 H C 0.336 175.602 175.328 -0.103 0.000 1.298 200 H CA -0.323 55.621 56.048 -0.173 0.000 1.301 200 H CB 0.737 30.387 29.762 -0.187 0.000 1.422 200 H HN 0.619 nan 8.280 nan 0.000 0.521 201 K N 2.684 122.909 120.400 -0.291 0.000 2.113 201 K HA -0.113 4.216 4.320 0.015 0.000 0.208 201 K C -0.976 175.429 176.600 -0.326 0.000 1.047 201 K CA 1.370 57.508 56.287 -0.249 0.000 0.928 201 K CB -0.562 31.834 32.500 -0.174 0.000 0.716 201 K HN 0.467 nan 8.250 nan 0.000 0.446 202 P HA -0.182 nan 4.420 nan 0.000 0.216 202 P C 1.123 178.285 177.300 -0.229 0.000 1.150 202 P CA 1.657 64.519 63.100 -0.396 0.000 0.843 202 P CB 0.075 31.483 31.700 -0.488 0.000 0.787 203 S N -3.273 112.289 115.700 -0.230 0.000 2.539 203 S HA 0.114 4.593 4.470 0.015 0.000 0.221 203 S C 0.520 175.127 174.600 0.011 0.000 0.987 203 S CA -0.347 57.871 58.200 0.030 0.000 0.929 203 S CB -0.866 62.488 63.200 0.257 0.000 0.832 203 S HN 0.014 nan 8.310 nan 0.000 0.492 204 N N 1.068 119.737 118.700 -0.052 0.000 2.754 204 N HA -0.116 4.633 4.740 0.015 0.000 0.248 204 N C -1.060 174.446 175.510 -0.005 0.000 1.093 204 N CA 1.273 54.303 53.050 -0.035 0.000 0.699 204 N CB -2.153 36.321 38.487 -0.022 0.000 1.016 204 N HN 0.507 nan 8.380 nan 0.000 0.552 205 T N 1.223 115.790 114.554 0.021 0.000 2.758 205 T HA 0.421 4.780 4.350 0.015 0.000 0.285 205 T C 0.440 175.139 174.700 -0.002 0.000 0.981 205 T CA -0.412 61.706 62.100 0.029 0.000 0.965 205 T CB 1.878 70.791 68.868 0.076 0.000 0.927 205 T HN 0.018 nan 8.240 nan 0.000 0.448 206 K N 2.321 122.706 120.400 -0.025 0.000 2.397 206 K HA 0.740 5.068 4.320 0.015 0.000 0.253 206 K C -1.308 175.258 176.600 -0.057 0.000 0.932 206 K CA -0.872 55.387 56.287 -0.047 0.000 0.795 206 K CB 2.479 34.952 32.500 -0.045 0.000 1.159 206 K HN 0.281 nan 8.250 nan 0.000 0.424 207 V N 2.146 122.012 119.914 -0.080 0.000 2.686 207 V HA 0.265 4.393 4.120 0.015 0.000 0.306 207 V C -1.201 174.828 176.094 -0.108 0.000 1.065 207 V CA -0.992 61.255 62.300 -0.089 0.000 0.894 207 V CB 2.164 33.922 31.823 -0.108 0.000 1.004 207 V HN 0.713 nan 8.190 nan 0.000 0.424 208 D N 3.409 123.755 120.400 -0.091 0.000 2.381 208 D HA 0.470 5.119 4.640 0.015 0.000 0.235 208 D C -0.468 175.780 176.300 -0.086 0.000 1.068 208 D CA -0.491 53.450 54.000 -0.098 0.000 0.832 208 D CB 2.241 43.000 40.800 -0.068 0.000 1.101 208 D HN 0.415 nan 8.370 nan 0.000 0.515 209 K N 1.897 122.230 120.400 -0.112 0.000 2.394 209 K HA 0.237 4.566 4.320 0.015 0.000 0.260 209 K C -0.615 175.970 176.600 -0.026 0.000 0.967 209 K CA -0.737 55.510 56.287 -0.067 0.000 0.855 209 K CB 1.123 33.574 32.500 -0.081 0.000 1.101 209 K HN 0.078 nan 8.250 nan 0.000 0.433 210 K N 3.404 123.819 120.400 0.024 0.000 2.276 210 K HA 0.311 4.640 4.320 0.015 0.000 0.283 210 K C -1.075 175.598 176.600 0.121 0.000 1.044 210 K CA -0.610 55.723 56.287 0.077 0.000 0.944 210 K CB 0.806 33.342 32.500 0.061 0.000 1.012 210 K HN 0.380 nan 8.250 nan 0.000 0.472 211 V N 4.828 124.863 119.914 0.202 0.000 2.378 211 V HA 0.289 4.418 4.120 0.015 0.000 0.288 211 V C -0.561 175.659 176.094 0.210 0.000 1.016 211 V CA -0.698 61.732 62.300 0.217 0.000 0.840 211 V CB 1.302 33.308 31.823 0.306 0.000 0.994 211 V HN 0.861 nan 8.190 nan 0.000 0.431 212 E N 4.690 124.981 120.200 0.150 0.000 2.299 212 E HA 0.537 4.896 4.350 0.015 0.000 0.265 212 E C -2.487 174.175 176.600 0.103 0.000 0.911 212 E CA -1.901 54.577 56.400 0.130 0.000 0.789 212 E CB 1.843 31.600 29.700 0.096 0.000 1.246 212 E HN 0.444 nan 8.360 nan 0.000 0.427 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.139 63.100 0.066 0.000 0.800 213 P CB 0.000 31.735 31.700 0.059 0.000 0.726