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 1lo3_1_Y DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFSFR NYGMSWVRQT PEKRLEWVAS DATA SEQUENCE ISYXXXGGLI YYPDSIKGRF TISRDIAQNI LYLQMSSLRS EDTAMYHcIR DATA SEQUENCE GDSVWFTFWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST QVDKKIEPRG P 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 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.308 123.126 119.914 -0.160 0.000 2.655 2 V HA 0.181 4.302 4.120 0.000 0.000 0.300 2 V C 0.135 176.140 176.094 -0.148 0.000 1.044 2 V CA 0.409 62.596 62.300 -0.188 0.000 1.095 2 V CB 0.466 31.992 31.823 -0.494 0.000 0.952 2 V HN 0.600 nan 8.190 nan 0.000 0.485 3 K N 5.305 125.759 120.400 0.089 0.000 2.508 3 K HA 0.721 5.041 4.320 0.000 0.000 0.260 3 K C -1.556 175.265 176.600 0.370 0.000 0.949 3 K CA -0.842 55.599 56.287 0.256 0.000 0.834 3 K CB 2.775 35.352 32.500 0.129 0.000 1.365 3 K HN 0.407 nan 8.250 nan 0.000 0.437 4 L N 2.243 123.703 121.223 0.396 0.000 2.491 4 L HA 0.394 4.734 4.340 0.000 0.000 0.267 4 L C -1.251 175.703 176.870 0.140 0.000 0.971 4 L CA -0.999 53.996 54.840 0.258 0.000 0.857 4 L CB 2.089 44.299 42.059 0.251 0.000 1.226 4 L HN 0.285 nan 8.230 nan 0.000 0.408 5 V N 2.169 122.140 119.914 0.096 0.000 2.407 5 V HA 0.342 4.462 4.120 0.000 0.000 0.291 5 V C -0.262 175.882 176.094 0.083 0.000 1.018 5 V CA -0.740 61.609 62.300 0.081 0.000 0.842 5 V CB 1.844 33.709 31.823 0.070 0.000 0.996 5 V HN 0.631 nan 8.190 nan 0.000 0.426 6 E N 2.774 123.033 120.200 0.097 0.000 2.301 6 E HA 0.681 5.031 4.350 0.000 0.000 0.275 6 E C 0.052 176.728 176.600 0.127 0.000 1.030 6 E CA -0.134 56.361 56.400 0.158 0.000 0.852 6 E CB 1.476 31.301 29.700 0.208 0.000 1.060 6 E HN 0.866 nan 8.360 nan 0.000 0.401 7 S N 0.119 115.904 115.700 0.143 0.000 2.685 7 S HA 0.760 5.231 4.470 0.000 0.000 0.282 7 S C 0.747 175.390 174.600 0.072 0.000 1.159 7 S CA -0.459 57.795 58.200 0.091 0.000 0.833 7 S CB 1.587 64.837 63.200 0.082 0.000 1.151 7 S HN 0.916 nan 8.310 nan 0.000 0.485 8 G N -0.364 108.455 108.800 0.032 0.000 2.217 8 G HA2 -0.045 3.915 3.960 0.000 0.000 0.246 8 G HA3 -0.045 3.915 3.960 0.000 0.000 0.246 8 G C 0.682 175.550 174.900 -0.053 0.000 0.990 8 G CA 0.153 45.247 45.100 -0.009 0.000 0.627 8 G HN 1.584 nan 8.290 nan 0.000 0.522 9 G N -0.059 108.717 108.800 -0.039 0.000 2.614 9 G HA2 0.696 4.656 3.960 0.000 0.000 0.239 9 G HA3 0.696 4.656 3.960 0.000 0.000 0.239 9 G C 0.588 175.467 174.900 -0.035 0.000 1.240 9 G CA 1.063 46.130 45.100 -0.055 0.000 0.842 9 G HN 1.748 nan 8.290 nan 0.000 0.584 10 G N -0.717 108.063 108.800 -0.033 0.000 2.317 10 G HA2 0.461 4.422 3.960 0.000 0.000 0.293 10 G HA3 0.461 4.422 3.960 0.000 0.000 0.293 10 G C -1.594 173.310 174.900 0.006 0.000 1.287 10 G CA -0.690 44.403 45.100 -0.012 0.000 0.850 10 G HN 1.152 nan 8.290 nan 0.000 0.515 11 L N 0.808 122.048 121.223 0.028 0.000 2.281 11 L HA 0.772 5.112 4.340 0.000 0.000 0.285 11 L C -0.065 176.837 176.870 0.052 0.000 1.074 11 L CA -0.557 54.326 54.840 0.072 0.000 0.817 11 L CB 1.122 43.254 42.059 0.121 0.000 1.168 11 L HN 0.858 nan 8.230 nan 0.000 0.434 12 V N 6.123 126.066 119.914 0.049 0.000 2.709 12 V HA 0.506 4.626 4.120 0.000 0.000 0.308 12 V C -0.540 175.573 176.094 0.031 0.000 1.062 12 V CA -0.819 61.493 62.300 0.020 0.000 0.901 12 V CB 1.993 33.803 31.823 -0.022 0.000 1.003 12 V HN 0.907 nan 8.190 nan 0.000 0.425 13 K N 5.946 126.356 120.400 0.017 0.000 2.219 13 K HA 0.511 4.831 4.320 0.000 0.000 0.258 13 K C -2.647 173.953 176.600 0.001 0.000 1.008 13 K CA -1.446 54.844 56.287 0.006 0.000 0.928 13 K CB 0.021 32.518 32.500 -0.005 0.000 0.983 13 K HN 0.400 nan 8.250 nan 0.000 0.484 14 P HA -0.085 nan 4.420 nan 0.000 0.267 14 P C 0.699 177.997 177.300 -0.003 0.000 1.201 14 P CA 1.174 64.273 63.100 -0.001 0.000 0.775 14 P CB 0.351 32.044 31.700 -0.012 0.000 0.854 15 G N 0.743 109.544 108.800 0.003 0.000 2.270 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.268 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.268 15 G C 0.771 175.669 174.900 -0.004 0.000 0.982 15 G CA 0.326 45.425 45.100 -0.002 0.000 0.628 15 G HN 0.905 nan 8.290 nan 0.000 0.544 16 G N -0.577 108.219 108.800 -0.007 0.000 2.611 16 G HA2 0.537 4.497 3.960 0.000 0.000 0.273 16 G HA3 0.537 4.497 3.960 0.000 0.000 0.273 16 G C 0.086 174.967 174.900 -0.030 0.000 1.305 16 G CA 0.794 45.882 45.100 -0.019 0.000 1.010 16 G HN 0.935 nan 8.290 nan 0.000 0.509 17 S N -1.384 114.286 115.700 -0.050 0.000 2.566 17 S HA 0.706 5.176 4.470 0.000 0.000 0.298 17 S C -1.099 173.434 174.600 -0.112 0.000 1.083 17 S CA -0.400 57.751 58.200 -0.082 0.000 0.978 17 S CB 1.821 64.977 63.200 -0.073 0.000 1.073 17 S HN 0.657 nan 8.310 nan 0.000 0.491 18 L N 1.822 122.942 121.223 -0.172 0.000 2.556 18 L HA 0.593 4.934 4.340 0.000 0.000 0.257 18 L C -1.547 175.176 176.870 -0.245 0.000 0.955 18 L CA -0.346 54.378 54.840 -0.193 0.000 0.850 18 L CB 1.923 43.847 42.059 -0.226 0.000 1.398 18 L HN 0.651 nan 8.230 nan 0.000 0.412 19 K N 4.528 124.812 120.400 -0.193 0.000 2.358 19 K HA 0.658 4.978 4.320 0.000 0.000 0.260 19 K C -1.792 174.723 176.600 -0.142 0.000 0.956 19 K CA -0.561 55.620 56.287 -0.177 0.000 0.834 19 K CB 1.040 33.468 32.500 -0.120 0.000 1.102 19 K HN 0.713 nan 8.250 nan 0.000 0.431 20 L N 2.634 123.736 121.223 -0.202 0.000 2.322 20 L HA 0.430 4.770 4.340 0.000 0.000 0.279 20 L C -0.216 176.768 176.870 0.190 0.000 1.036 20 L CA -0.749 54.011 54.840 -0.134 0.000 0.807 20 L CB 1.954 43.708 42.059 -0.509 0.000 1.226 20 L HN 0.645 nan 8.230 nan 0.000 0.433 21 S N 0.724 116.603 115.700 0.297 0.000 2.600 21 S HA 0.549 5.019 4.470 0.000 0.000 0.300 21 S C -1.109 173.677 174.600 0.310 0.000 1.087 21 S CA -0.586 57.815 58.200 0.336 0.000 0.965 21 S CB 2.156 65.524 63.200 0.279 0.000 1.089 21 S HN 0.712 nan 8.310 nan 0.000 0.496 22 c N 2.748 121.428 118.600 0.134 0.000 2.679 22 c HA 0.751 5.321 4.570 0.000 0.000 0.354 22 c C -0.066 174.032 174.090 0.012 0.000 1.067 22 c CA -0.492 55.871 56.329 0.057 0.000 1.317 22 c CB -1.093 41.336 42.510 -0.134 0.000 1.843 22 c HN 0.980 nan 8.230 nan 0.000 0.459 23 A N 4.558 127.390 122.820 0.019 0.000 2.320 23 A HA 0.779 5.099 4.320 0.000 0.000 0.287 23 A C 0.407 177.979 177.584 -0.020 0.000 1.181 23 A CA 0.375 52.400 52.037 -0.020 0.000 0.831 23 A CB 0.505 19.499 19.000 -0.009 0.000 1.102 23 A HN 1.771 nan 8.150 nan 0.000 0.513 24 A N 2.286 125.028 122.820 -0.130 0.000 2.299 24 A HA 0.903 5.223 4.320 0.000 0.000 0.332 24 A C 0.152 177.542 177.584 -0.323 0.000 1.131 24 A CA -0.418 51.495 52.037 -0.206 0.000 0.844 24 A CB 1.085 19.799 19.000 -0.476 0.000 1.251 24 A HN 1.169 nan 8.150 nan 0.000 0.486 25 S N -1.753 113.777 115.700 -0.283 0.000 2.565 25 S HA 0.653 5.123 4.470 0.000 0.000 0.269 25 S C 0.485 174.997 174.600 -0.146 0.000 1.153 25 S CA 0.182 58.242 58.200 -0.235 0.000 0.835 25 S CB 1.525 64.668 63.200 -0.096 0.000 1.122 25 S HN 2.497 nan 8.310 nan 0.000 0.462 26 G N 0.543 109.267 108.800 -0.126 0.000 2.253 26 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 26 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 26 G C -0.167 174.769 174.900 0.060 0.000 0.998 26 G CA 0.870 45.959 45.100 -0.018 0.000 0.621 26 G HN 1.484 nan 8.290 nan 0.000 0.524 27 F N -0.627 119.223 119.950 -0.167 0.000 2.754 27 F HA 0.884 5.411 4.527 0.000 0.000 0.320 27 F C -0.330 175.408 175.800 -0.103 0.000 1.156 27 F CA -1.039 56.883 58.000 -0.130 0.000 0.950 27 F CB 1.146 39.965 39.000 -0.301 0.000 1.388 27 F HN 0.502 nan 8.300 nan 0.000 0.485 28 S N -0.035 115.708 115.700 0.071 0.000 2.568 28 S HA 0.554 5.024 4.470 0.000 0.000 0.302 28 S C 0.006 174.803 174.600 0.329 0.000 1.082 28 S CA -0.520 57.664 58.200 -0.028 0.000 1.009 28 S CB 0.757 64.000 63.200 0.072 0.000 1.069 28 S HN 0.525 nan 8.310 nan 0.000 0.500 29 F N 2.263 122.304 119.950 0.152 0.000 2.259 29 F HA 0.232 4.759 4.527 0.000 0.000 0.298 29 F C 2.350 178.304 175.800 0.256 0.000 1.088 29 F CA 0.629 58.780 58.000 0.251 0.000 1.358 29 F CB -0.625 38.459 39.000 0.140 0.000 1.040 29 F HN 0.593 nan 8.300 nan 0.000 0.505 30 R N 0.107 120.830 120.500 0.371 0.000 2.293 30 R HA -0.110 4.230 4.340 0.000 0.000 0.219 30 R C 1.114 177.525 176.300 0.185 0.000 1.091 30 R CA 0.970 57.231 56.100 0.268 0.000 1.004 30 R CB -0.258 30.141 30.300 0.166 0.000 0.865 30 R HN 0.277 nan 8.270 nan 0.000 0.469 31 N N -1.216 117.595 118.700 0.186 0.000 2.197 31 N HA 0.043 4.784 4.740 0.000 0.000 0.201 31 N C -0.754 174.524 175.510 -0.386 0.000 1.148 31 N CA 0.435 53.404 53.050 -0.134 0.000 0.883 31 N CB 0.779 39.192 38.487 -0.123 0.000 1.012 31 N HN 0.059 nan 8.380 nan 0.000 0.507 32 Y N -0.185 120.271 120.300 0.260 0.000 2.545 32 Y HA 0.567 5.117 4.550 0.000 0.000 0.348 32 Y C 0.731 176.758 175.900 0.212 0.000 1.002 32 Y CA -1.303 56.915 58.100 0.196 0.000 1.039 32 Y CB 1.525 40.060 38.460 0.126 0.000 1.271 32 Y HN -0.195 nan 8.280 nan 0.000 0.467 33 G N 1.764 110.703 108.800 0.232 0.000 2.372 33 G HA2 0.513 4.473 3.960 0.000 0.000 0.283 33 G HA3 0.513 4.473 3.960 0.000 0.000 0.283 33 G C -1.000 173.984 174.900 0.140 0.000 1.177 33 G CA -0.359 44.817 45.100 0.127 0.000 0.842 33 G HN 0.370 nan 8.290 nan 0.000 0.503 34 M N 1.127 120.784 119.600 0.095 0.000 2.528 34 M HA 0.638 5.118 4.480 0.000 0.000 0.321 34 M C -0.118 176.249 176.300 0.112 0.000 1.153 34 M CA -0.344 54.977 55.300 0.036 0.000 0.951 34 M CB 2.317 34.808 32.600 -0.181 0.000 1.705 34 M HN 0.466 nan 8.290 nan 0.000 0.451 35 S N 0.883 116.625 115.700 0.070 0.000 2.607 35 S HA 0.705 5.175 4.470 0.000 0.000 0.273 35 S C -2.030 172.531 174.600 -0.065 0.000 1.148 35 S CA -0.789 57.537 58.200 0.210 0.000 0.833 35 S CB 1.241 64.784 63.200 0.572 0.000 1.130 35 S HN 0.659 nan 8.310 nan 0.000 0.470 36 W N 0.975 122.323 121.300 0.079 0.000 2.656 36 W HA 0.713 5.373 4.660 0.000 0.000 0.327 36 W C -1.130 175.345 176.519 -0.073 0.000 1.041 36 W CA -0.504 56.850 57.345 0.015 0.000 1.229 36 W CB 1.605 31.129 29.460 0.106 0.000 1.397 36 W HN 0.376 nan 8.180 nan 0.000 0.479 37 V N 4.285 124.236 119.914 0.062 0.000 2.638 37 V HA 0.573 4.693 4.120 0.000 0.000 0.306 37 V C -0.342 175.779 176.094 0.045 0.000 1.052 37 V CA -1.277 60.972 62.300 -0.085 0.000 0.885 37 V CB 1.894 33.392 31.823 -0.542 0.000 0.999 37 V HN 0.578 nan 8.190 nan 0.000 0.424 38 R N 3.237 123.706 120.500 -0.052 0.000 2.711 38 R HA 0.778 5.118 4.340 0.000 0.000 0.284 38 R C -0.819 175.465 176.300 -0.027 0.000 0.968 38 R CA -0.862 55.121 56.100 -0.195 0.000 0.924 38 R CB 2.158 31.990 30.300 -0.779 0.000 1.162 38 R HN 0.652 nan 8.270 nan 0.000 0.465 39 Q N 2.304 122.125 119.800 0.035 0.000 2.357 39 Q HA 0.196 4.536 4.340 0.000 0.000 0.266 39 Q C -0.755 175.266 176.000 0.036 0.000 1.021 39 Q CA -0.659 55.182 55.803 0.063 0.000 0.784 39 Q CB 1.730 30.539 28.738 0.117 0.000 1.243 39 Q HN 0.835 nan 8.270 nan 0.000 0.465 40 T N 1.147 115.718 114.554 0.028 0.000 2.860 40 T HA 0.233 4.583 4.350 0.000 0.000 0.299 40 T C -1.792 172.944 174.700 0.059 0.000 1.045 40 T CA -1.291 60.835 62.100 0.044 0.000 1.071 40 T CB 0.669 69.563 68.868 0.043 0.000 0.985 40 T HN 0.433 nan 8.240 nan 0.000 0.537 41 P HA -0.106 nan 4.420 nan 0.000 0.218 41 P C 0.921 178.261 177.300 0.067 0.000 1.146 41 P CA 1.028 64.177 63.100 0.081 0.000 0.820 41 P CB -0.012 31.750 31.700 0.103 0.000 0.778 42 E N -1.005 119.229 120.200 0.057 0.000 2.511 42 E HA -0.022 4.329 4.350 0.000 0.000 0.196 42 E C 0.526 177.150 176.600 0.040 0.000 1.066 42 E CA 0.291 56.720 56.400 0.048 0.000 0.871 42 E CB -0.442 29.282 29.700 0.041 0.000 0.863 42 E HN 0.033 nan 8.360 nan 0.000 0.520 43 K N -0.401 120.024 120.400 0.041 0.000 3.379 43 K HA -0.212 4.108 4.320 0.000 0.000 0.300 43 K C -0.034 176.583 176.600 0.027 0.000 1.302 43 K CA 0.407 56.714 56.287 0.032 0.000 0.877 43 K CB -1.914 30.600 32.500 0.023 0.000 1.343 43 K HN 0.262 nan 8.250 nan 0.000 0.488 44 R N 1.132 121.653 120.500 0.034 0.000 2.357 44 R HA 0.399 4.739 4.340 0.000 0.000 0.296 44 R C -0.072 176.253 176.300 0.043 0.000 1.052 44 R CA -0.438 55.683 56.100 0.035 0.000 0.988 44 R CB 0.554 30.876 30.300 0.036 0.000 1.025 44 R HN 0.083 nan 8.270 nan 0.000 0.469 45 L N 4.378 125.633 121.223 0.054 0.000 2.275 45 L HA 0.354 4.694 4.340 0.000 0.000 0.288 45 L C -0.229 176.696 176.870 0.092 0.000 1.046 45 L CA -0.156 54.732 54.840 0.080 0.000 0.805 45 L CB 1.479 43.604 42.059 0.110 0.000 1.193 45 L HN 0.655 nan 8.230 nan 0.000 0.426 46 E N 2.277 122.528 120.200 0.085 0.000 2.248 46 E HA 0.184 4.534 4.350 0.000 0.000 0.267 46 E C -1.568 175.122 176.600 0.149 0.000 0.877 46 E CA -0.790 55.676 56.400 0.109 0.000 0.759 46 E CB 2.428 32.166 29.700 0.063 0.000 1.182 46 E HN 0.409 nan 8.360 nan 0.000 0.418 47 W N 4.221 125.525 121.300 0.007 0.000 2.287 47 W HA 0.271 4.932 4.660 0.000 0.000 0.313 47 W C -0.385 176.189 176.519 0.091 0.000 1.267 47 W CA -0.211 57.144 57.345 0.017 0.000 1.201 47 W CB 0.742 30.218 29.460 0.028 0.000 1.196 47 W HN 0.346 nan 8.180 nan 0.000 0.536 48 V N 4.712 124.442 119.914 -0.306 0.000 2.627 48 V HA 0.508 4.628 4.120 0.000 0.000 0.239 48 V C 0.767 176.529 176.094 -0.553 0.000 1.077 48 V CA 0.991 63.136 62.300 -0.259 0.000 1.103 48 V CB -0.693 31.227 31.823 0.160 0.000 0.802 48 V HN 0.755 nan 8.190 nan 0.000 0.482 49 A N -0.267 122.265 122.820 -0.480 0.000 2.567 49 A HA 0.741 5.061 4.320 0.000 0.000 0.291 49 A C -0.946 176.775 177.584 0.228 0.000 1.048 49 A CA 0.193 52.066 52.037 -0.274 0.000 0.661 49 A CB 1.381 20.436 19.000 0.092 0.000 1.288 49 A HN 0.533 nan 8.150 nan 0.000 0.424 50 S N -0.231 115.687 115.700 0.363 0.000 2.537 50 S HA 0.775 5.245 4.470 0.000 0.000 0.270 50 S C -1.036 173.762 174.600 0.330 0.000 1.142 50 S CA -0.454 58.041 58.200 0.492 0.000 0.870 50 S CB 1.455 65.160 63.200 0.842 0.000 1.112 50 S HN 1.778 nan 8.310 nan 0.000 0.466 51 I N 2.391 123.089 120.570 0.213 0.000 2.466 51 I HA 0.540 4.710 4.170 0.000 0.000 0.289 51 I C 0.174 176.344 176.117 0.088 0.000 1.026 51 I CA -0.341 61.021 61.300 0.103 0.000 1.078 51 I CB 1.970 39.978 38.000 0.013 0.000 1.249 51 I HN 1.017 nan 8.210 nan 0.000 0.429 52 S N 6.094 121.833 115.700 0.066 0.000 2.600 52 S HA 0.232 4.702 4.470 0.000 0.000 0.265 52 S C 0.112 174.666 174.600 -0.077 0.000 1.325 52 S CA -0.383 57.789 58.200 -0.047 0.000 1.002 52 S CB 0.581 63.674 63.200 -0.178 0.000 0.921 52 S HN 0.578 nan 8.310 nan 0.000 0.554 58 G N -0.368 108.382 108.800 -0.084 0.000 2.296 58 G HA2 -0.069 3.891 3.960 0.000 0.000 0.188 58 G HA3 -0.069 3.891 3.960 0.000 0.000 0.188 58 G C 0.104 174.954 174.900 -0.084 0.000 1.000 58 G CA -0.068 45.005 45.100 -0.045 0.000 0.672 58 G HN 0.649 nan 8.290 nan 0.000 0.483 59 L N 1.870 123.018 121.223 -0.125 0.000 2.513 59 L HA 0.448 4.788 4.340 0.000 0.000 0.272 59 L C 0.862 177.562 176.870 -0.282 0.000 1.187 59 L CA 0.508 55.221 54.840 -0.213 0.000 0.895 59 L CB 0.476 42.436 42.059 -0.165 0.000 1.147 59 L HN 0.229 nan 8.230 nan 0.000 0.483 60 I N 4.054 124.359 120.570 -0.441 0.000 2.460 60 I HA 0.364 4.534 4.170 0.000 0.000 0.298 60 I C -0.965 174.733 176.117 -0.699 0.000 0.989 60 I CA -0.729 60.315 61.300 -0.427 0.000 1.173 60 I CB 1.385 39.203 38.000 -0.304 0.000 1.338 60 I HN 0.394 nan 8.210 nan 0.000 0.456 61 Y N 4.711 124.907 120.300 -0.173 0.000 2.457 61 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 61 Y C -1.025 174.723 175.900 -0.254 0.000 0.994 61 Y CA -0.801 57.314 58.100 0.025 0.000 1.031 61 Y CB 1.653 40.367 38.460 0.424 0.000 1.246 61 Y HN 0.317 nan 8.280 nan 0.000 0.449 62 Y N 2.653 123.065 120.300 0.187 0.000 2.553 62 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 62 Y C -2.482 173.349 175.900 -0.115 0.000 1.019 62 Y CA -2.479 55.501 58.100 -0.199 0.000 1.032 62 Y CB 2.334 40.728 38.460 -0.110 0.000 1.284 62 Y HN 0.342 nan 8.280 nan 0.000 0.466 63 P HA 0.139 nan 4.420 nan 0.000 0.284 63 P C -0.353 176.983 177.300 0.060 0.000 1.258 63 P CA -0.294 62.883 63.100 0.129 0.000 0.824 63 P CB 1.565 33.325 31.700 0.100 0.000 1.038 64 D N 0.446 120.893 120.400 0.079 0.000 2.203 64 D HA -0.156 4.484 4.640 0.000 0.000 0.199 64 D C 1.878 178.149 176.300 -0.049 0.000 0.997 64 D CA 1.908 55.921 54.000 0.022 0.000 0.863 64 D CB -0.340 40.478 40.800 0.031 0.000 0.928 64 D HN 0.459 nan 8.370 nan 0.000 0.458 65 S N -0.370 115.291 115.700 -0.065 0.000 2.406 65 S HA -0.098 4.372 4.470 0.000 0.000 0.228 65 S C 1.934 176.387 174.600 -0.244 0.000 1.020 65 S CA 0.412 58.538 58.200 -0.124 0.000 0.965 65 S CB -0.089 63.053 63.200 -0.097 0.000 0.798 65 S HN 0.076 nan 8.310 nan 0.000 0.488 66 I N 1.374 121.778 120.570 -0.277 0.000 2.867 66 I HA 0.240 4.410 4.170 0.000 0.000 0.265 66 I C 1.098 176.951 176.117 -0.441 0.000 1.162 66 I CA -0.132 60.885 61.300 -0.470 0.000 1.471 66 I CB -0.379 37.397 38.000 -0.372 0.000 1.123 66 I HN 0.226 nan 8.210 nan 0.000 0.440 67 K N 0.900 121.122 120.400 -0.296 0.000 2.511 67 K HA 0.059 4.379 4.320 0.000 0.000 0.277 67 K C 1.219 177.623 176.600 -0.326 0.000 1.025 67 K CA 1.168 57.251 56.287 -0.340 0.000 1.112 67 K CB -0.134 32.316 32.500 -0.084 0.000 0.859 67 K HN 0.456 nan 8.250 nan 0.000 0.485 68 G N 4.255 112.819 108.800 -0.392 0.000 2.383 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.229 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.229 68 G C 1.040 175.821 174.900 -0.198 0.000 1.089 68 G CA 0.377 45.336 45.100 -0.236 0.000 0.640 68 G HN 0.700 nan 8.290 nan 0.000 0.510 69 R N -0.802 119.556 120.500 -0.236 0.000 2.090 69 R HA 0.346 4.686 4.340 0.000 0.000 0.219 69 R C 0.616 177.003 176.300 0.144 0.000 1.100 69 R CA 0.749 56.778 56.100 -0.117 0.000 0.991 69 R CB 0.045 30.187 30.300 -0.263 0.000 0.893 69 R HN 0.307 nan 8.270 nan 0.000 0.443 70 F N 0.392 120.176 119.950 -0.278 0.000 2.483 70 F HA 0.415 4.942 4.527 0.000 0.000 0.329 70 F C 0.167 175.791 175.800 -0.294 0.000 1.064 70 F CA -1.288 56.564 58.000 -0.247 0.000 0.986 70 F CB 1.808 40.693 39.000 -0.192 0.000 1.218 70 F HN -0.299 nan 8.300 nan 0.000 0.484 71 T N 3.437 118.043 114.554 0.086 0.000 3.170 71 T HA 0.448 4.799 4.350 0.000 0.000 0.315 71 T C -0.435 174.411 174.700 0.243 0.000 0.967 71 T CA -0.486 61.717 62.100 0.171 0.000 1.024 71 T CB 0.796 69.707 68.868 0.072 0.000 1.018 71 T HN 0.437 nan 8.240 nan 0.000 0.449 72 I N 1.470 122.281 120.570 0.401 0.000 2.428 72 I HA 0.832 5.002 4.170 0.000 0.000 0.289 72 I C 0.140 176.408 176.117 0.251 0.000 1.019 72 I CA -0.373 61.122 61.300 0.325 0.000 1.351 72 I CB 1.113 39.306 38.000 0.321 0.000 1.412 72 I HN 0.581 nan 8.210 nan 0.000 0.513 73 S N 5.100 120.965 115.700 0.275 0.000 2.638 73 S HA 0.803 5.273 4.470 0.000 0.000 0.274 73 S C -0.782 173.975 174.600 0.261 0.000 1.157 73 S CA -1.196 57.145 58.200 0.235 0.000 0.826 73 S CB 2.185 65.522 63.200 0.228 0.000 1.139 73 S HN 0.990 nan 8.310 nan 0.000 0.474 74 R N -0.207 120.420 120.500 0.210 0.000 2.698 74 R HA 0.604 4.944 4.340 0.000 0.000 0.275 74 R C -2.234 174.228 176.300 0.269 0.000 1.001 74 R CA -0.644 55.550 56.100 0.157 0.000 0.896 74 R CB 1.554 31.792 30.300 -0.103 0.000 1.218 74 R HN 0.562 nan 8.270 nan 0.000 0.462 75 D N 3.970 124.559 120.400 0.316 0.000 2.485 75 D HA 0.251 4.891 4.640 0.000 0.000 0.229 75 D C 1.032 177.501 176.300 0.281 0.000 1.101 75 D CA -0.595 53.580 54.000 0.292 0.000 0.906 75 D CB 0.817 41.802 40.800 0.309 0.000 1.019 75 D HN 0.672 nan 8.370 nan 0.000 0.516 76 I N 2.081 122.816 120.570 0.275 0.000 2.286 76 I HA -0.241 3.929 4.170 0.000 0.000 0.248 76 I C 2.383 178.547 176.117 0.078 0.000 1.115 76 I CA 0.796 62.249 61.300 0.256 0.000 1.392 76 I CB -0.092 38.040 38.000 0.221 0.000 1.065 76 I HN 0.353 nan 8.210 nan 0.000 0.418 77 A N 0.536 123.400 122.820 0.074 0.000 1.841 77 A HA -0.255 4.065 4.320 0.000 0.000 0.216 77 A C 2.126 179.700 177.584 -0.016 0.000 1.199 77 A CA 1.614 53.667 52.037 0.027 0.000 0.621 77 A CB -0.701 18.325 19.000 0.044 0.000 0.835 77 A HN 0.487 nan 8.150 nan 0.000 0.445 78 Q N -0.835 118.970 119.800 0.008 0.000 2.322 78 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 78 Q C -0.420 175.517 176.000 -0.106 0.000 0.923 78 Q CA -0.113 55.674 55.803 -0.026 0.000 0.949 78 Q CB -0.160 28.597 28.738 0.032 0.000 1.039 78 Q HN 0.664 nan 8.270 nan 0.000 0.496 79 N N 1.176 119.764 118.700 -0.187 0.000 2.696 79 N HA -0.202 4.538 4.740 0.000 0.000 0.271 79 N C -1.641 173.658 175.510 -0.351 0.000 0.997 79 N CA 0.641 53.371 53.050 -0.532 0.000 0.801 79 N CB -0.631 37.407 38.487 -0.749 0.000 0.913 79 N HN 0.290 nan 8.380 nan 0.000 0.557 80 I N 0.699 121.288 120.570 0.031 0.000 2.533 80 I HA 0.357 4.527 4.170 0.000 0.000 0.290 80 I C -0.380 175.716 176.117 -0.035 0.000 1.056 80 I CA -1.008 60.264 61.300 -0.046 0.000 1.057 80 I CB 1.678 39.538 38.000 -0.233 0.000 1.240 80 I HN 0.025 nan 8.210 nan 0.000 0.423 81 L N 6.804 127.983 121.223 -0.072 0.000 2.334 81 L HA 0.621 4.961 4.340 0.000 0.000 0.275 81 L C -1.427 175.353 176.870 -0.149 0.000 1.036 81 L CA 0.041 54.792 54.840 -0.147 0.000 0.807 81 L CB 1.031 42.979 42.059 -0.184 0.000 1.231 81 L HN 0.353 nan 8.230 nan 0.000 0.438 82 Y N 3.811 124.340 120.300 0.382 0.000 2.634 82 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 82 Y C -1.031 175.090 175.900 0.368 0.000 1.058 82 Y CA -0.992 57.332 58.100 0.373 0.000 1.081 82 Y CB 1.821 40.381 38.460 0.166 0.000 1.295 82 Y HN 0.467 nan 8.280 nan 0.000 0.487 83 L N 2.115 123.408 121.223 0.117 0.000 2.620 83 L HA 0.388 4.728 4.340 0.000 0.000 0.261 83 L C -1.611 175.033 176.870 -0.377 0.000 0.978 83 L CA -0.500 54.130 54.840 -0.350 0.000 0.897 83 L CB 1.263 42.516 42.059 -1.343 0.000 1.207 83 L HN 0.514 nan 8.230 nan 0.000 0.425 84 Q N 5.264 124.935 119.800 -0.216 0.000 2.295 84 Q HA 0.491 4.832 4.340 0.000 0.000 0.259 84 Q C -0.946 174.839 176.000 -0.358 0.000 0.976 84 Q CA 0.213 55.874 55.803 -0.236 0.000 0.923 84 Q CB 1.667 30.335 28.738 -0.117 0.000 1.185 84 Q HN 0.674 nan 8.270 nan 0.000 0.410 85 M N 1.603 120.908 119.600 -0.491 0.000 2.383 85 M HA 0.450 4.930 4.480 0.000 0.000 0.325 85 M C -0.256 175.922 176.300 -0.202 0.000 1.092 85 M CA -0.490 54.414 55.300 -0.661 0.000 0.961 85 M CB 2.076 34.003 32.600 -1.123 0.000 1.672 85 M HN 0.631 nan 8.290 nan 0.000 0.438 86 S N -0.005 115.736 115.700 0.069 0.000 2.625 86 S HA 0.653 5.123 4.470 0.000 0.000 0.271 86 S C -0.165 174.510 174.600 0.125 0.000 1.161 86 S CA -0.766 57.468 58.200 0.057 0.000 0.820 86 S CB 1.686 64.892 63.200 0.010 0.000 1.137 86 S HN 0.747 nan 8.310 nan 0.000 0.470 87 S N -0.244 115.485 115.700 0.049 0.000 3.635 87 S HA -0.127 4.343 4.470 0.000 0.000 0.328 87 S C 0.095 174.726 174.600 0.051 0.000 1.135 87 S CA 0.474 58.689 58.200 0.024 0.000 0.942 87 S CB -1.978 61.215 63.200 -0.011 0.000 0.930 87 S HN 0.684 nan 8.310 nan 0.000 0.512 88 L N 1.003 122.275 121.223 0.083 0.000 2.499 88 L HA 0.253 4.593 4.340 0.000 0.000 0.273 88 L C 0.924 177.828 176.870 0.057 0.000 1.195 88 L CA 0.501 55.404 54.840 0.105 0.000 0.882 88 L CB 0.328 42.433 42.059 0.076 0.000 1.133 88 L HN 0.240 nan 8.230 nan 0.000 0.483 89 R N 0.400 120.939 120.500 0.065 0.000 2.902 89 R HA 0.290 4.630 4.340 0.000 0.000 0.258 89 R C 1.077 177.410 176.300 0.056 0.000 1.071 89 R CA -0.251 55.871 56.100 0.037 0.000 1.024 89 R CB 1.325 31.633 30.300 0.015 0.000 1.184 89 R HN 0.645 nan 8.270 nan 0.000 0.492 90 S N -0.103 115.619 115.700 0.037 0.000 2.423 90 S HA -0.137 4.333 4.470 0.000 0.000 0.231 90 S C 0.984 175.624 174.600 0.067 0.000 1.014 90 S CA 1.096 59.325 58.200 0.048 0.000 0.965 90 S CB -0.219 62.992 63.200 0.019 0.000 0.785 90 S HN 0.593 nan 8.310 nan 0.000 0.495 91 E N 1.629 121.862 120.200 0.056 0.000 2.418 91 E HA 0.004 4.354 4.350 0.000 0.000 0.197 91 E C 0.923 177.582 176.600 0.099 0.000 1.026 91 E CA 0.797 57.233 56.400 0.061 0.000 0.862 91 E CB -0.233 29.487 29.700 0.033 0.000 0.799 91 E HN 0.507 nan 8.360 nan 0.000 0.518 92 D N 0.208 120.692 120.400 0.139 0.000 2.349 92 D HA -0.019 4.621 4.640 0.000 0.000 0.224 92 D C -0.110 176.365 176.300 0.292 0.000 1.029 92 D CA 0.477 54.629 54.000 0.253 0.000 0.879 92 D CB 0.016 41.005 40.800 0.315 0.000 0.906 92 D HN 0.006 nan 8.370 nan 0.000 0.528 93 T N 1.340 116.012 114.554 0.197 0.000 2.769 93 T HA 0.483 4.833 4.350 0.000 0.000 0.293 93 T C 0.125 174.935 174.700 0.183 0.000 0.931 93 T CA -0.017 62.200 62.100 0.196 0.000 1.139 93 T CB 0.707 69.667 68.868 0.154 0.000 0.881 93 T HN 0.133 nan 8.240 nan 0.000 0.532 94 A N 4.102 127.059 122.820 0.228 0.000 2.483 94 A HA 0.690 5.010 4.320 0.000 0.000 0.294 94 A C -1.316 176.350 177.584 0.136 0.000 1.077 94 A CA -0.978 51.121 52.037 0.103 0.000 0.633 94 A CB 0.946 19.904 19.000 -0.070 0.000 1.318 94 A HN 0.666 nan 8.150 nan 0.000 0.455 95 M N 0.947 120.578 119.600 0.051 0.000 2.144 95 M HA 0.651 5.131 4.480 0.000 0.000 0.356 95 M C -1.870 174.410 176.300 -0.034 0.000 1.217 95 M CA 0.023 55.360 55.300 0.062 0.000 1.087 95 M CB 0.091 32.734 32.600 0.072 0.000 1.609 95 M HN 0.474 nan 8.290 nan 0.000 0.467 96 Y N 4.670 124.959 120.300 -0.019 0.000 2.328 96 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 96 Y C -0.106 175.841 175.900 0.079 0.000 1.008 96 Y CA -0.265 57.902 58.100 0.111 0.000 1.129 96 Y CB 0.780 39.278 38.460 0.062 0.000 1.185 96 Y HN 0.533 nan 8.280 nan 0.000 0.476 97 H N 2.287 121.573 119.070 0.360 0.000 2.538 97 H HA 0.449 5.005 4.556 0.000 0.000 0.353 97 H C -0.656 174.664 175.328 -0.013 0.000 1.109 97 H CA -0.978 55.186 56.048 0.194 0.000 1.192 97 H CB 1.470 31.331 29.762 0.164 0.000 1.555 97 H HN 0.765 nan 8.280 nan 0.000 0.518 98 c N 2.911 121.385 118.600 -0.211 0.000 2.370 98 c HA 0.827 5.397 4.570 0.000 0.000 0.354 98 c C 0.371 174.222 174.090 -0.400 0.000 1.218 98 c CA -0.828 55.093 56.329 -0.679 0.000 2.154 98 c CB -0.648 41.220 42.510 -1.070 0.000 2.391 98 c HN 0.643 nan 8.230 nan 0.000 0.540 99 I N 1.353 121.694 120.570 -0.382 0.000 2.656 99 I HA 0.507 4.677 4.170 0.000 0.000 0.292 99 I C -0.222 175.856 176.117 -0.065 0.000 1.144 99 I CA -0.630 60.494 61.300 -0.295 0.000 1.038 99 I CB 1.583 39.223 38.000 -0.600 0.000 1.244 99 I HN 0.732 nan 8.210 nan 0.000 0.420 100 R N 3.226 123.734 120.500 0.013 0.000 2.312 100 R HA 0.740 5.080 4.340 0.000 0.000 0.311 100 R C -0.396 175.931 176.300 0.045 0.000 1.004 100 R CA -0.274 55.823 56.100 -0.004 0.000 0.902 100 R CB 1.511 31.619 30.300 -0.320 0.000 1.073 100 R HN 0.923 nan 8.270 nan 0.000 0.457 101 G N 1.849 110.702 108.800 0.088 0.000 2.714 101 G HA2 0.286 4.246 3.960 0.000 0.000 0.292 101 G HA3 0.286 4.246 3.960 0.000 0.000 0.292 101 G C -1.478 173.465 174.900 0.073 0.000 1.308 101 G CA -0.612 44.522 45.100 0.056 0.000 0.964 101 G HN 0.576 nan 8.290 nan 0.000 0.484 102 D N 0.254 120.641 120.400 -0.022 0.000 2.412 102 D HA 0.368 5.008 4.640 0.000 0.000 0.224 102 D C 0.604 176.790 176.300 -0.190 0.000 1.093 102 D CA -0.164 53.808 54.000 -0.046 0.000 0.850 102 D CB 1.401 42.190 40.800 -0.018 0.000 1.046 102 D HN 0.146 nan 8.370 nan 0.000 0.507 103 S N 1.311 116.905 115.700 -0.178 0.000 3.266 103 S HA -0.071 4.399 4.470 0.000 0.000 0.245 103 S C 0.460 174.932 174.600 -0.214 0.000 0.992 103 S CA -0.160 57.919 58.200 -0.202 0.000 1.191 103 S CB -0.937 62.267 63.200 0.006 0.000 1.073 103 S HN 0.366 nan 8.310 nan 0.000 0.504 104 V N 0.596 120.395 119.914 -0.192 0.000 3.155 104 V HA -0.254 3.866 4.120 0.000 0.000 0.265 104 V C 1.402 177.353 176.094 -0.238 0.000 1.657 104 V CA 0.833 63.052 62.300 -0.136 0.000 1.578 104 V CB -0.387 31.422 31.823 -0.023 0.000 0.836 104 V HN 0.719 nan 8.190 nan 0.000 0.451 105 W N 3.077 124.158 121.300 -0.365 0.000 2.378 105 W HA 0.103 4.763 4.660 0.000 0.000 0.313 105 W C 1.372 177.553 176.519 -0.564 0.000 1.197 105 W CA 0.769 57.698 57.345 -0.693 0.000 1.304 105 W CB -0.061 28.566 29.460 -1.388 0.000 1.148 105 W HN 0.595 nan 8.180 nan 0.000 0.494 106 F N 0.167 120.261 119.950 0.239 0.000 2.530 106 F HA 0.215 4.742 4.527 0.000 0.000 0.318 106 F C 1.092 177.040 175.800 0.247 0.000 1.356 106 F CA -0.576 57.490 58.000 0.111 0.000 1.135 106 F CB -0.061 38.992 39.000 0.090 0.000 1.315 106 F HN -0.286 nan 8.300 nan 0.000 0.549 107 T N -0.587 114.142 114.554 0.293 0.000 2.746 107 T HA -0.198 4.152 4.350 0.000 0.000 0.267 107 T C 0.042 174.980 174.700 0.396 0.000 1.039 107 T CA 1.246 63.512 62.100 0.277 0.000 1.142 107 T CB -0.052 68.910 68.868 0.156 0.000 0.866 107 T HN 0.246 nan 8.240 nan 0.000 0.444 108 F N 1.021 121.069 119.950 0.164 0.000 2.499 108 F HA 0.532 5.059 4.527 0.000 0.000 0.333 108 F C -1.910 174.011 175.800 0.202 0.000 1.138 108 F CA -2.569 55.535 58.000 0.174 0.000 0.945 108 F CB 1.056 40.054 39.000 -0.003 0.000 1.181 108 F HN -0.011 nan 8.300 nan 0.000 0.435 109 W N 4.231 125.135 121.300 -0.660 0.000 2.449 109 W HA 0.683 5.343 4.660 0.000 0.000 0.331 109 W C 0.424 176.513 176.519 -0.716 0.000 1.119 109 W CA -0.834 56.196 57.345 -0.525 0.000 1.240 109 W CB 1.410 30.693 29.460 -0.294 0.000 1.251 109 W HN 0.799 nan 8.180 nan 0.000 0.576 110 G N 0.657 109.398 108.800 -0.098 0.000 2.477 110 G HA2 0.340 4.300 3.960 0.000 0.000 0.304 110 G HA3 0.340 4.300 3.960 0.000 0.000 0.304 110 G C 0.108 175.122 174.900 0.188 0.000 1.175 110 G CA -0.541 44.536 45.100 -0.037 0.000 0.907 110 G HN 0.490 nan 8.290 nan 0.000 0.509 111 Q N 0.032 119.907 119.800 0.125 0.000 2.291 111 Q HA 0.299 4.639 4.340 0.000 0.000 0.206 111 Q C 1.394 177.436 176.000 0.071 0.000 0.976 111 Q CA 0.752 56.644 55.803 0.149 0.000 0.875 111 Q CB -0.471 28.317 28.738 0.084 0.000 0.927 111 Q HN 1.447 nan 8.270 nan 0.000 0.450 112 G N -0.962 107.812 108.800 -0.044 0.000 2.712 112 G HA2 -0.034 3.926 3.960 0.000 0.000 0.683 112 G HA3 -0.034 3.926 3.960 0.000 0.000 0.683 112 G C -0.782 174.074 174.900 -0.074 0.000 1.320 112 G CA -0.415 44.516 45.100 -0.281 0.000 0.847 112 G HN 0.345 nan 8.290 nan 0.000 0.553 113 T N -0.637 113.909 114.554 -0.014 0.000 2.921 113 T HA 0.556 4.906 4.350 0.000 0.000 0.297 113 T C -0.624 174.124 174.700 0.080 0.000 1.013 113 T CA -0.270 61.858 62.100 0.046 0.000 0.990 113 T CB 1.234 70.149 68.868 0.077 0.000 1.023 113 T HN 1.612 nan 8.240 nan 0.000 0.447 114 L N 6.288 127.546 121.223 0.059 0.000 2.319 114 L HA 0.692 5.033 4.340 0.000 0.000 0.280 114 L C -0.884 176.034 176.870 0.079 0.000 1.099 114 L CA 0.021 54.915 54.840 0.090 0.000 0.828 114 L CB 0.838 42.931 42.059 0.057 0.000 1.150 114 L HN 0.475 nan 8.230 nan 0.000 0.442 115 V N 4.744 124.740 119.914 0.137 0.000 2.384 115 V HA 0.483 4.603 4.120 0.000 0.000 0.287 115 V C -0.067 176.097 176.094 0.117 0.000 1.020 115 V CA -0.403 61.929 62.300 0.054 0.000 0.850 115 V CB 1.698 33.458 31.823 -0.105 0.000 0.987 115 V HN 0.868 nan 8.190 nan 0.000 0.436 116 T N 4.754 119.363 114.554 0.092 0.000 2.786 116 T HA 0.496 4.846 4.350 0.000 0.000 0.283 116 T C -0.376 174.403 174.700 0.132 0.000 0.992 116 T CA -0.359 61.824 62.100 0.139 0.000 0.954 116 T CB 1.489 70.454 68.868 0.162 0.000 0.934 116 T HN 0.300 nan 8.240 nan 0.000 0.440 117 V N 3.354 123.345 119.914 0.128 0.000 2.350 117 V HA 0.778 4.898 4.120 0.000 0.000 0.276 117 V C 0.127 176.274 176.094 0.089 0.000 1.028 117 V CA -0.351 62.005 62.300 0.093 0.000 0.860 117 V CB 1.119 32.988 31.823 0.077 0.000 0.990 117 V HN 0.928 nan 8.190 nan 0.000 0.453 118 S N 3.215 118.958 115.700 0.070 0.000 2.558 118 S HA 0.652 5.122 4.470 0.000 0.000 0.277 118 S C 0.393 174.948 174.600 -0.075 0.000 1.143 118 S CA 0.282 58.475 58.200 -0.013 0.000 0.865 118 S CB 1.939 65.134 63.200 -0.007 0.000 1.102 118 S HN 0.929 nan 8.310 nan 0.000 0.454 119 A N 2.133 124.866 122.820 -0.145 0.000 2.195 119 A HA 0.710 5.030 4.320 0.000 0.000 0.210 119 A C 1.161 178.608 177.584 -0.230 0.000 1.165 119 A CA 0.731 52.685 52.037 -0.138 0.000 0.806 119 A CB -0.728 18.207 19.000 -0.108 0.000 0.847 119 A HN 1.431 nan 8.150 nan 0.000 0.482 120 A N 0.137 122.688 122.820 -0.448 0.000 2.492 120 A HA 0.422 4.742 4.320 0.000 0.000 0.236 120 A C 0.295 177.589 177.584 -0.483 0.000 1.078 120 A CA 0.317 51.959 52.037 -0.659 0.000 0.773 120 A CB 0.063 18.250 19.000 -1.355 0.000 1.023 120 A HN 0.319 nan 8.150 nan 0.000 0.504 121 K N -0.068 120.187 120.400 -0.242 0.000 2.208 121 K HA 0.483 4.803 4.320 0.000 0.000 0.247 121 K C -0.351 176.381 176.600 0.220 0.000 0.953 121 K CA -0.268 56.031 56.287 0.020 0.000 0.837 121 K CB 1.249 33.756 32.500 0.012 0.000 1.131 121 K HN 0.592 nan 8.250 nan 0.000 0.431 122 T N 2.742 117.472 114.554 0.295 0.000 2.738 122 T HA 0.060 4.410 4.350 0.000 0.000 0.277 122 T C -0.505 174.356 174.700 0.268 0.000 0.981 122 T CA 0.597 62.898 62.100 0.335 0.000 1.211 122 T CB -0.345 68.646 68.868 0.206 0.000 0.932 122 T HN 0.453 nan 8.240 nan 0.000 0.522 123 T N 3.404 118.158 114.554 0.333 0.000 2.840 123 T HA 0.591 4.941 4.350 0.000 0.000 0.287 123 T C 0.336 175.174 174.700 0.230 0.000 0.991 123 T CA -0.662 61.574 62.100 0.228 0.000 0.964 123 T CB 1.331 70.303 68.868 0.172 0.000 0.954 123 T HN 0.725 nan 8.240 nan 0.000 0.438 124 A N 5.738 128.671 122.820 0.187 0.000 2.445 124 A HA 0.579 4.899 4.320 0.000 0.000 0.242 124 A C -2.005 175.601 177.584 0.038 0.000 1.075 124 A CA -1.082 51.053 52.037 0.163 0.000 0.777 124 A CB -0.244 18.828 19.000 0.119 0.000 1.013 124 A HN 0.534 nan 8.150 nan 0.000 0.493 125 P HA 0.185 nan 4.420 nan 0.000 0.274 125 P C -0.607 176.630 177.300 -0.105 0.000 1.246 125 P CA -0.230 62.829 63.100 -0.068 0.000 0.795 125 P CB 0.823 32.375 31.700 -0.246 0.000 1.006 126 S N 0.370 115.989 115.700 -0.135 0.000 2.422 126 S HA 0.328 4.798 4.470 0.000 0.000 0.308 126 S C -0.074 174.178 174.600 -0.580 0.000 1.097 126 S CA -0.595 57.387 58.200 -0.364 0.000 1.099 126 S CB 0.439 63.484 63.200 -0.259 0.000 0.976 126 S HN 0.179 nan 8.310 nan 0.000 0.471 127 V N 5.201 124.762 119.914 -0.589 0.000 2.328 127 V HA 0.402 4.522 4.120 0.000 0.000 0.278 127 V C -1.233 174.585 176.094 -0.460 0.000 1.021 127 V CA -0.596 61.446 62.300 -0.431 0.000 0.838 127 V CB 0.049 31.726 31.823 -0.243 0.000 0.999 127 V HN 0.752 nan 8.190 nan 0.000 0.447 128 Y N 6.253 126.560 120.300 0.011 0.000 2.393 128 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 128 Y C -2.183 173.738 175.900 0.036 0.000 0.988 128 Y CA -3.322 54.793 58.100 0.025 0.000 1.078 128 Y CB 1.928 40.407 38.460 0.031 0.000 1.203 128 Y HN 0.407 nan 8.280 nan 0.000 0.453 129 P HA 0.216 nan 4.420 nan 0.000 0.287 129 P C -0.878 176.509 177.300 0.145 0.000 1.294 129 P CA -0.094 63.100 63.100 0.156 0.000 0.776 129 P CB 1.092 32.878 31.700 0.143 0.000 0.889 130 L N 3.361 124.664 121.223 0.132 0.000 2.302 130 L HA 0.439 4.779 4.340 0.000 0.000 0.285 130 L C 0.917 177.800 176.870 0.021 0.000 1.090 130 L CA -0.642 54.246 54.840 0.081 0.000 0.866 130 L CB 0.586 42.695 42.059 0.083 0.000 1.244 130 L HN 0.362 nan 8.230 nan 0.000 0.435 131 A N 5.560 128.402 122.820 0.036 0.000 2.331 131 A HA 0.698 5.018 4.320 0.000 0.000 0.283 131 A C -2.308 175.279 177.584 0.005 0.000 1.142 131 A CA -1.386 50.665 52.037 0.023 0.000 0.812 131 A CB 0.242 19.320 19.000 0.130 0.000 1.074 131 A HN 0.374 nan 8.150 nan 0.000 0.497 132 P HA 0.245 nan 4.420 nan 0.000 0.270 132 P C 0.080 177.410 177.300 0.049 0.000 1.223 132 P CA -0.243 62.852 63.100 -0.008 0.000 0.785 132 P CB 0.505 32.187 31.700 -0.029 0.000 0.923 133 V N 0.183 120.117 119.914 0.033 0.000 3.133 133 V HA 0.059 4.179 4.120 0.000 0.000 0.305 133 V C 1.702 177.827 176.094 0.051 0.000 1.084 133 V CA -0.120 62.203 62.300 0.038 0.000 1.089 133 V CB 0.205 32.040 31.823 0.021 0.000 1.073 133 V HN 0.926 nan 8.190 nan 0.000 0.477 134 C N 1.942 121.271 119.300 0.048 0.000 2.400 134 C HA 0.043 4.504 4.460 0.000 0.000 0.291 134 C C 2.364 177.379 174.990 0.042 0.000 1.372 134 C CA 0.935 59.982 59.018 0.049 0.000 1.800 134 C CB -2.071 25.691 27.740 0.037 0.000 1.869 134 C HN 1.178 nan 8.230 nan 0.000 0.533 135 G N 0.790 109.610 108.800 0.033 0.000 2.499 135 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 135 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 135 G C 1.232 176.150 174.900 0.029 0.000 1.230 135 G CA 1.015 46.130 45.100 0.026 0.000 0.813 135 G HN 0.517 nan 8.290 nan 0.000 0.542 136 D N 1.023 121.438 120.400 0.026 0.000 2.192 136 D HA -0.241 4.399 4.640 0.000 0.000 0.189 136 D C 2.765 179.088 176.300 0.039 0.000 1.007 136 D CA 2.295 56.309 54.000 0.023 0.000 0.859 136 D CB -1.100 39.706 40.800 0.011 0.000 0.936 136 D HN 0.472 nan 8.370 nan 0.000 0.447 137 T N -0.773 113.819 114.554 0.064 0.000 3.026 137 T HA -0.135 4.216 4.350 0.000 0.000 0.271 137 T C 1.265 176.008 174.700 0.072 0.000 1.149 137 T CA 1.405 63.563 62.100 0.097 0.000 1.088 137 T CB -0.953 68.005 68.868 0.150 0.000 0.857 137 T HN 0.195 nan 8.240 nan 0.000 0.551 138 T N -1.043 113.540 114.554 0.049 0.000 3.843 138 T HA 0.634 4.984 4.350 0.000 0.000 0.227 138 T C 0.548 175.266 174.700 0.030 0.000 1.043 138 T CA -0.306 61.816 62.100 0.036 0.000 1.012 138 T CB -0.147 68.737 68.868 0.027 0.000 1.279 138 T HN 0.584 nan 8.240 nan 0.000 0.730 139 G N -0.070 108.751 108.800 0.035 0.000 2.731 139 G HA2 0.454 4.414 3.960 0.000 0.000 0.309 139 G HA3 0.454 4.414 3.960 0.000 0.000 0.309 139 G C 0.433 175.351 174.900 0.030 0.000 1.273 139 G CA -0.023 45.094 45.100 0.028 0.000 0.798 139 G HN 0.104 nan 8.290 nan 0.000 0.509 140 S N -1.227 114.487 115.700 0.024 0.000 2.371 140 S HA 0.181 4.651 4.470 0.000 0.000 0.224 140 S C 1.165 175.782 174.600 0.029 0.000 1.029 140 S CA 1.761 59.975 58.200 0.023 0.000 0.978 140 S CB -0.316 62.894 63.200 0.016 0.000 0.833 140 S HN 0.550 nan 8.310 nan 0.000 0.466 141 S N -0.335 115.380 115.700 0.025 0.000 2.704 141 S HA 0.720 5.190 4.470 0.000 0.000 0.305 141 S C -1.185 173.431 174.600 0.027 0.000 1.107 141 S CA -0.532 57.682 58.200 0.023 0.000 0.993 141 S CB 1.925 65.128 63.200 0.005 0.000 1.110 141 S HN 0.305 nan 8.310 nan 0.000 0.534 142 V N 1.968 121.891 119.914 0.014 0.000 2.569 142 V HA 0.570 4.690 4.120 0.000 0.000 0.301 142 V C -0.994 175.030 176.094 -0.116 0.000 1.044 142 V CA -0.189 62.105 62.300 -0.010 0.000 0.874 142 V CB 1.686 33.568 31.823 0.099 0.000 1.002 142 V HN 0.885 nan 8.190 nan 0.000 0.424 143 T N 8.512 122.985 114.554 -0.135 0.000 2.767 143 T HA 0.628 4.978 4.350 0.000 0.000 0.288 143 T C -0.028 174.512 174.700 -0.268 0.000 0.963 143 T CA -0.108 61.888 62.100 -0.174 0.000 1.019 143 T CB 0.981 69.797 68.868 -0.086 0.000 0.923 143 T HN 0.579 nan 8.240 nan 0.000 0.468 144 L N 1.612 122.616 121.223 -0.366 0.000 2.491 144 L HA 0.974 5.314 4.340 0.000 0.000 0.264 144 L C 0.834 177.595 176.870 -0.182 0.000 1.053 144 L CA -1.007 53.596 54.840 -0.395 0.000 0.858 144 L CB 1.359 43.055 42.059 -0.604 0.000 1.519 144 L HN 0.802 nan 8.230 nan 0.000 0.508 145 G N -1.386 107.418 108.800 0.007 0.000 2.506 145 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 145 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 145 G C -2.435 172.716 174.900 0.418 0.000 1.425 145 G CA -0.326 44.926 45.100 0.253 0.000 0.788 145 G HN 0.613 nan 8.290 nan 0.000 0.490 146 c N 0.223 119.038 118.600 0.357 0.000 2.716 146 c HA 0.669 5.239 4.570 0.000 0.000 0.366 146 c C -1.165 173.014 174.090 0.148 0.000 1.073 146 c CA -0.662 55.781 56.329 0.190 0.000 1.260 146 c CB 0.340 42.844 42.510 -0.009 0.000 1.755 146 c HN 0.874 nan 8.230 nan 0.000 0.475 147 L N 6.564 127.874 121.223 0.146 0.000 2.272 147 L HA 0.708 5.048 4.340 0.000 0.000 0.289 147 L C -0.496 176.433 176.870 0.097 0.000 1.032 147 L CA 0.137 55.077 54.840 0.166 0.000 0.810 147 L CB 1.561 43.770 42.059 0.249 0.000 1.205 147 L HN 0.517 nan 8.230 nan 0.000 0.422 148 V N 6.054 126.016 119.914 0.080 0.000 2.257 148 V HA 0.384 4.504 4.120 0.000 0.000 0.269 148 V C 0.249 176.437 176.094 0.157 0.000 1.040 148 V CA -0.707 61.603 62.300 0.017 0.000 0.813 148 V CB 0.628 32.414 31.823 -0.061 0.000 1.065 148 V HN 0.724 nan 8.190 nan 0.000 0.457 149 K N 2.703 123.184 120.400 0.135 0.000 2.106 149 K HA 0.595 4.915 4.320 0.000 0.000 0.246 149 K C 0.984 177.700 176.600 0.193 0.000 0.987 149 K CA 0.077 56.482 56.287 0.197 0.000 0.904 149 K CB 1.327 33.977 32.500 0.250 0.000 1.071 149 K HN 0.814 nan 8.250 nan 0.000 0.453 150 G N 2.995 111.883 108.800 0.147 0.000 2.216 150 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 150 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 150 G C -0.679 174.304 174.900 0.138 0.000 0.837 150 G CA 1.279 46.437 45.100 0.096 0.000 1.227 150 G HN 0.586 nan 8.290 nan 0.000 0.407 151 Y N -1.051 119.276 120.300 0.044 0.000 2.524 151 Y HA 0.864 5.414 4.550 0.000 0.000 0.344 151 Y C -0.637 175.372 175.900 0.181 0.000 1.012 151 Y CA -3.149 54.922 58.100 -0.049 0.000 1.068 151 Y CB 1.631 39.878 38.460 -0.355 0.000 1.249 151 Y HN 0.308 nan 8.280 nan 0.000 0.468 152 F N 4.331 124.366 119.950 0.142 0.000 2.654 152 F HA 0.605 5.132 4.527 0.000 0.000 0.314 152 F C -2.880 173.178 175.800 0.430 0.000 1.116 152 F CA -1.990 56.160 58.000 0.249 0.000 1.017 152 F CB 2.385 41.456 39.000 0.120 0.000 1.285 152 F HN 0.458 nan 8.300 nan 0.000 0.448 153 P HA 0.229 nan 4.420 nan 0.000 0.328 153 P C -1.143 176.096 177.300 -0.102 0.000 1.305 153 P CA -0.171 62.377 63.100 -0.920 0.000 0.745 153 P CB 1.173 32.363 31.700 -0.851 0.000 1.462 154 E N -0.330 119.703 120.200 -0.279 0.000 2.250 154 E HA 0.427 4.777 4.350 0.000 0.000 0.269 154 E C -1.890 174.669 176.600 -0.067 0.000 1.018 154 E CA -1.812 54.501 56.400 -0.145 0.000 0.873 154 E CB 0.757 30.114 29.700 -0.572 0.000 1.134 154 E HN 0.385 nan 8.360 nan 0.000 0.403 155 P HA 0.337 nan 4.420 nan 0.000 0.295 155 P C -1.246 176.080 177.300 0.043 0.000 1.303 155 P CA -0.597 62.520 63.100 0.029 0.000 0.907 155 P CB 1.317 32.996 31.700 -0.036 0.000 1.322 156 V N -3.510 116.347 119.914 -0.095 0.000 3.046 156 V HA 0.880 5.000 4.120 0.000 0.000 0.316 156 V C -0.296 175.707 176.094 -0.152 0.000 1.104 156 V CA -0.730 61.450 62.300 -0.199 0.000 1.006 156 V CB 1.191 32.660 31.823 -0.591 0.000 1.058 156 V HN 0.800 nan 8.190 nan 0.000 0.440 157 T N 1.346 115.814 114.554 -0.143 0.000 2.815 157 T HA 0.696 5.046 4.350 0.000 0.000 0.289 157 T C -0.863 173.745 174.700 -0.153 0.000 1.000 157 T CA -0.380 61.648 62.100 -0.121 0.000 0.958 157 T CB 1.100 69.912 68.868 -0.093 0.000 0.944 157 T HN 1.032 nan 8.240 nan 0.000 0.442 158 L N 4.238 125.365 121.223 -0.160 0.000 2.322 158 L HA 0.829 5.169 4.340 0.000 0.000 0.281 158 L C -0.177 176.549 176.870 -0.239 0.000 1.014 158 L CA -0.232 54.469 54.840 -0.231 0.000 0.815 158 L CB 1.817 43.731 42.059 -0.242 0.000 1.247 158 L HN 1.106 nan 8.230 nan 0.000 0.421 159 T N -0.661 113.696 114.554 -0.329 0.000 2.865 159 T HA 0.552 4.902 4.350 0.000 0.000 0.294 159 T C -1.499 172.933 174.700 -0.447 0.000 1.119 159 T CA -0.655 61.291 62.100 -0.258 0.000 1.007 159 T CB 1.184 69.990 68.868 -0.103 0.000 1.225 159 T HN 0.544 nan 8.240 nan 0.000 0.515 160 W N 1.287 122.576 121.300 -0.018 0.000 2.411 160 W HA 0.563 5.223 4.660 0.000 0.000 0.317 160 W C 0.079 176.598 176.519 -0.001 0.000 1.030 160 W CA -0.437 56.902 57.345 -0.009 0.000 1.239 160 W CB 0.839 30.291 29.460 -0.014 0.000 1.304 160 W HN 0.831 nan 8.180 nan 0.000 0.437 161 N N 2.003 120.818 118.700 0.192 0.000 2.754 161 N HA -0.239 4.501 4.740 0.000 0.000 0.248 161 N C 0.251 175.805 175.510 0.074 0.000 1.093 161 N CA 1.657 54.784 53.050 0.128 0.000 0.699 161 N CB -1.683 36.892 38.487 0.148 0.000 1.016 161 N HN 0.533 nan 8.380 nan 0.000 0.552 162 S N -3.137 112.584 115.700 0.034 0.000 3.490 162 S HA -0.153 4.317 4.470 0.000 0.000 0.301 162 S C 1.329 175.939 174.600 0.018 0.000 1.233 162 S CA 1.824 60.029 58.200 0.008 0.000 0.914 162 S CB -1.481 61.724 63.200 0.009 0.000 1.047 162 S HN 1.657 nan 8.310 nan 0.000 0.602 163 G N -0.754 108.072 108.800 0.044 0.000 2.238 163 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 163 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 163 G C 0.812 175.748 174.900 0.059 0.000 0.996 163 G CA 0.575 45.703 45.100 0.046 0.000 0.632 163 G HN 0.889 nan 8.290 nan 0.000 0.503 164 S N -0.573 115.166 115.700 0.064 0.000 2.419 164 S HA 0.065 4.535 4.470 0.000 0.000 0.235 164 S C 0.845 175.486 174.600 0.068 0.000 1.019 164 S CA 1.200 59.435 58.200 0.058 0.000 0.982 164 S CB 0.046 63.282 63.200 0.060 0.000 0.789 164 S HN 0.558 nan 8.310 nan 0.000 0.490 165 L N 2.227 123.516 121.223 0.110 0.000 2.272 165 L HA 0.388 4.728 4.340 0.000 0.000 0.284 165 L C 0.772 177.701 176.870 0.100 0.000 1.045 165 L CA -0.211 54.688 54.840 0.099 0.000 0.842 165 L CB 0.541 42.689 42.059 0.148 0.000 1.224 165 L HN 0.115 nan 8.230 nan 0.000 0.430 166 S N 0.615 116.337 115.700 0.036 0.000 2.811 166 S HA 0.169 4.639 4.470 0.000 0.000 0.237 166 S C 0.697 175.276 174.600 -0.035 0.000 1.038 166 S CA 0.356 58.568 58.200 0.019 0.000 0.881 166 S CB -0.368 62.839 63.200 0.012 0.000 0.815 166 S HN 0.601 nan 8.310 nan 0.000 0.582 167 S N 1.269 116.940 115.700 -0.048 0.000 2.568 167 S HA 0.495 4.965 4.470 0.000 0.000 0.282 167 S C 1.186 175.714 174.600 -0.120 0.000 1.338 167 S CA 0.067 58.221 58.200 -0.077 0.000 1.045 167 S CB 0.052 63.219 63.200 -0.055 0.000 0.873 167 S HN 1.847 nan 8.310 nan 0.000 0.516 168 G N 0.585 109.291 108.800 -0.157 0.000 2.176 168 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 168 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 168 G C -0.116 174.617 174.900 -0.278 0.000 1.024 168 G CA 0.047 45.030 45.100 -0.196 0.000 0.755 168 G HN 1.130 nan 8.290 nan 0.000 0.507 169 V N -0.537 119.182 119.914 -0.325 0.000 2.769 169 V HA 0.741 4.861 4.120 0.000 0.000 0.312 169 V C -0.003 175.822 176.094 -0.448 0.000 1.058 169 V CA -0.860 61.274 62.300 -0.276 0.000 0.952 169 V CB 1.966 33.739 31.823 -0.082 0.000 1.019 169 V HN 0.408 nan 8.190 nan 0.000 0.445 170 H N 0.509 119.529 119.070 -0.084 0.000 3.177 170 H HA 0.428 4.984 4.556 0.000 0.000 0.314 170 H C -0.634 174.439 175.328 -0.426 0.000 1.059 170 H CA -0.312 55.553 56.048 -0.305 0.000 1.515 170 H CB 1.386 30.951 29.762 -0.329 0.000 1.672 170 H HN 0.630 nan 8.280 nan 0.000 0.514 171 T N 4.348 118.746 114.554 -0.260 0.000 2.743 171 T HA 0.258 4.608 4.350 0.000 0.000 0.292 171 T C -0.142 174.379 174.700 -0.299 0.000 0.972 171 T CA -0.547 61.469 62.100 -0.139 0.000 0.967 171 T CB 0.008 68.867 68.868 -0.014 0.000 0.926 171 T HN 0.200 nan 8.240 nan 0.000 0.459 172 F N 3.518 123.537 119.950 0.115 0.000 2.375 172 F HA 0.398 4.925 4.527 0.000 0.000 0.333 172 F C -1.772 174.078 175.800 0.084 0.000 1.104 172 F CA -2.713 55.342 58.000 0.092 0.000 1.149 172 F CB -0.132 38.917 39.000 0.083 0.000 1.190 172 F HN 0.320 nan 8.300 nan 0.000 0.533 173 P HA 0.103 nan 4.420 nan 0.000 0.265 173 P C -0.655 176.757 177.300 0.186 0.000 1.193 173 P CA -0.066 63.129 63.100 0.158 0.000 0.765 173 P CB 0.426 32.206 31.700 0.133 0.000 0.823 174 A N 3.034 125.954 122.820 0.166 0.000 2.386 174 A HA 0.490 4.810 4.320 0.000 0.000 0.246 174 A C 0.053 177.774 177.584 0.228 0.000 1.089 174 A CA 0.072 52.236 52.037 0.211 0.000 0.790 174 A CB 0.002 19.107 19.000 0.174 0.000 1.042 174 A HN 0.497 nan 8.150 nan 0.000 0.497 175 V N -0.765 119.297 119.914 0.246 0.000 2.851 175 V HA 0.521 4.641 4.120 0.000 0.000 0.307 175 V C -0.772 175.375 176.094 0.089 0.000 1.129 175 V CA -1.265 61.141 62.300 0.176 0.000 0.932 175 V CB 1.453 33.338 31.823 0.103 0.000 1.024 175 V HN 0.702 nan 8.190 nan 0.000 0.426 176 L N 4.494 125.697 121.223 -0.034 0.000 2.410 176 L HA 0.344 4.684 4.340 0.000 0.000 0.273 176 L C 1.491 178.296 176.870 -0.108 0.000 1.152 176 L CA 0.705 55.415 54.840 -0.216 0.000 0.855 176 L CB 0.923 42.822 42.059 -0.266 0.000 1.129 176 L HN 1.100 nan 8.230 nan 0.000 0.463 177 Q N 1.794 121.528 119.800 -0.111 0.000 2.394 177 Q HA 0.082 4.422 4.340 0.000 0.000 0.218 177 Q C 0.239 176.195 176.000 -0.074 0.000 0.907 177 Q CA 0.585 56.351 55.803 -0.062 0.000 0.919 177 Q CB 0.537 29.255 28.738 -0.034 0.000 1.051 177 Q HN 0.673 nan 8.270 nan 0.000 0.538 178 S N -0.320 115.315 115.700 -0.109 0.000 2.653 178 S HA 0.235 4.705 4.470 0.000 0.000 0.155 178 S C -1.046 173.464 174.600 -0.151 0.000 0.868 178 S CA -0.151 57.985 58.200 -0.106 0.000 0.958 178 S CB -0.147 63.009 63.200 -0.074 0.000 1.694 178 S HN 0.237 nan 8.310 nan 0.000 0.550 179 D N -0.070 120.206 120.400 -0.206 0.000 2.876 179 D HA -0.120 4.520 4.640 0.000 0.000 0.196 179 D C -0.230 175.857 176.300 -0.355 0.000 1.014 179 D CA 1.473 55.301 54.000 -0.287 0.000 1.012 179 D CB -1.330 39.311 40.800 -0.264 0.000 1.080 179 D HN 0.684 nan 8.370 nan 0.000 0.438 180 L N 0.052 121.107 121.223 -0.280 0.000 2.381 180 L HA 0.503 4.843 4.340 0.000 0.000 0.268 180 L C -0.264 176.427 176.870 -0.299 0.000 0.997 180 L CA -1.099 53.613 54.840 -0.213 0.000 0.818 180 L CB 1.340 43.342 42.059 -0.095 0.000 1.310 180 L HN -0.205 nan 8.230 nan 0.000 0.416 181 Y N 0.529 120.659 120.300 -0.283 0.000 2.299 181 Y HA 0.427 4.977 4.550 0.000 0.000 0.326 181 Y C 0.603 176.277 175.900 -0.375 0.000 1.164 181 Y CA -0.059 57.751 58.100 -0.484 0.000 1.234 181 Y CB 1.752 39.599 38.460 -1.021 0.000 1.219 181 Y HN 0.368 nan 8.280 nan 0.000 0.497 182 T N 5.126 119.733 114.554 0.088 0.000 2.881 182 T HA 0.661 5.011 4.350 0.000 0.000 0.290 182 T C -1.590 173.268 174.700 0.264 0.000 1.000 182 T CA -0.654 61.567 62.100 0.201 0.000 0.978 182 T CB 0.492 69.436 68.868 0.127 0.000 0.997 182 T HN 0.654 nan 8.240 nan 0.000 0.443 183 L N 3.684 125.093 121.223 0.310 0.000 2.376 183 L HA 0.945 5.285 4.340 0.000 0.000 0.258 183 L C -1.118 175.879 176.870 0.212 0.000 1.013 183 L CA -0.524 54.474 54.840 0.263 0.000 0.822 183 L CB 2.243 44.469 42.059 0.279 0.000 1.388 183 L HN 0.805 nan 8.230 nan 0.000 0.413 184 S N 1.015 116.869 115.700 0.256 0.000 2.541 184 S HA 0.723 5.193 4.470 0.000 0.000 0.271 184 S C -1.105 173.763 174.600 0.447 0.000 1.133 184 S CA -0.608 57.755 58.200 0.273 0.000 0.876 184 S CB 1.746 65.057 63.200 0.185 0.000 1.105 184 S HN 0.749 nan 8.310 nan 0.000 0.470 185 S N 1.143 117.081 115.700 0.397 0.000 2.536 185 S HA 0.833 5.303 4.470 0.000 0.000 0.287 185 S C -0.737 174.191 174.600 0.547 0.000 1.101 185 S CA -0.328 58.156 58.200 0.473 0.000 0.950 185 S CB 1.362 64.801 63.200 0.398 0.000 1.056 185 S HN 1.548 nan 8.310 nan 0.000 0.481 186 S N 2.318 118.297 115.700 0.465 0.000 2.513 186 S HA 0.813 5.283 4.470 0.000 0.000 0.299 186 S C -1.061 173.514 174.600 -0.042 0.000 1.087 186 S CA -0.756 57.590 58.200 0.243 0.000 1.012 186 S CB 1.527 64.900 63.200 0.289 0.000 1.044 186 S HN 1.007 nan 8.310 nan 0.000 0.485 187 V N 2.458 122.126 119.914 -0.409 0.000 2.525 187 V HA 0.640 4.760 4.120 0.000 0.000 0.299 187 V C -0.848 174.990 176.094 -0.428 0.000 1.034 187 V CA -0.078 61.833 62.300 -0.649 0.000 0.863 187 V CB 1.894 32.797 31.823 -1.533 0.000 0.999 187 V HN 1.139 nan 8.190 nan 0.000 0.423 188 T N 6.577 120.973 114.554 -0.262 0.000 2.829 188 T HA 0.757 5.107 4.350 0.000 0.000 0.282 188 T C -0.353 174.256 174.700 -0.151 0.000 0.990 188 T CA -0.214 61.785 62.100 -0.168 0.000 1.028 188 T CB 1.430 70.255 68.868 -0.072 0.000 0.951 188 T HN 1.171 nan 8.240 nan 0.000 0.460 189 V N 0.048 119.898 119.914 -0.107 0.000 3.202 189 V HA 0.708 4.828 4.120 0.000 0.000 0.306 189 V C -0.014 176.080 176.094 0.000 0.000 1.283 189 V CA -1.119 61.149 62.300 -0.053 0.000 1.065 189 V CB 1.378 33.175 31.823 -0.043 0.000 1.079 189 V HN 0.725 nan 8.190 nan 0.000 0.448 190 T N 1.139 115.705 114.554 0.021 0.000 2.855 190 T HA 0.168 4.518 4.350 0.000 0.000 0.314 190 T C 1.337 176.082 174.700 0.074 0.000 1.077 190 T CA 0.771 62.893 62.100 0.037 0.000 1.095 190 T CB 1.097 69.982 68.868 0.029 0.000 0.987 190 T HN 0.899 nan 8.240 nan 0.000 0.546 191 S N 1.124 116.865 115.700 0.069 0.000 2.423 191 S HA -0.092 4.378 4.470 0.000 0.000 0.231 191 S C 2.244 176.892 174.600 0.079 0.000 1.014 191 S CA 1.209 59.466 58.200 0.095 0.000 0.965 191 S CB -0.207 63.033 63.200 0.067 0.000 0.785 191 S HN 0.857 nan 8.310 nan 0.000 0.495 192 S N 0.032 115.762 115.700 0.049 0.000 2.558 192 S HA 0.069 4.539 4.470 0.000 0.000 0.217 192 S C 1.457 176.076 174.600 0.032 0.000 0.975 192 S CA 0.438 58.653 58.200 0.025 0.000 0.912 192 S CB -0.248 62.961 63.200 0.014 0.000 0.776 192 S HN 0.351 nan 8.310 nan 0.000 0.526 193 T N 0.355 114.950 114.554 0.069 0.000 2.939 193 T HA 0.139 4.489 4.350 0.000 0.000 0.254 193 T C -0.160 174.627 174.700 0.146 0.000 1.041 193 T CA 0.526 62.678 62.100 0.087 0.000 1.142 193 T CB -0.078 68.842 68.868 0.087 0.000 0.874 193 T HN 0.680 nan 8.240 nan 0.000 0.452 194 W N 2.655 123.947 121.300 -0.014 0.000 2.819 194 W HA 0.433 5.093 4.660 0.000 0.000 0.337 194 W C -2.411 174.106 176.519 -0.003 0.000 1.077 194 W CA -2.314 55.026 57.345 -0.008 0.000 1.226 194 W CB 1.713 31.161 29.460 -0.019 0.000 1.419 194 W HN -0.214 nan 8.180 nan 0.000 0.502 195 P HA -0.065 nan 4.420 nan 0.000 0.253 195 P C 1.315 178.286 177.300 -0.549 0.000 1.260 195 P CA 1.080 63.283 63.100 -1.495 0.000 0.800 195 P CB 0.226 30.901 31.700 -1.708 0.000 1.162 196 S N -0.087 115.437 115.700 -0.293 0.000 2.372 196 S HA -0.208 4.262 4.470 0.000 0.000 0.227 196 S C 1.045 175.595 174.600 -0.084 0.000 1.044 196 S CA 0.944 59.057 58.200 -0.145 0.000 1.050 196 S CB -1.003 62.151 63.200 -0.077 0.000 0.901 196 S HN 0.303 nan 8.310 nan 0.000 0.447 197 Q N 1.157 120.938 119.800 -0.032 0.000 2.245 197 Q HA 0.529 4.869 4.340 0.000 0.000 0.256 197 Q C -0.612 175.435 176.000 0.079 0.000 0.942 197 Q CA -0.493 55.327 55.803 0.028 0.000 0.896 197 Q CB 1.675 30.446 28.738 0.056 0.000 1.272 197 Q HN 0.359 nan 8.270 nan 0.000 0.442 198 S N 2.395 118.145 115.700 0.083 0.000 2.537 198 S HA 0.224 4.694 4.470 0.000 0.000 0.286 198 S C -0.331 174.387 174.600 0.198 0.000 1.299 198 S CA -0.203 58.074 58.200 0.129 0.000 1.067 198 S CB -0.041 63.215 63.200 0.093 0.000 0.864 198 S HN 0.455 nan 8.310 nan 0.000 0.494 199 I N 4.661 125.404 120.570 0.287 0.000 2.439 199 I HA 0.308 4.478 4.170 0.000 0.000 0.285 199 I C -0.397 175.911 176.117 0.318 0.000 1.021 199 I CA -0.452 61.032 61.300 0.307 0.000 1.091 199 I CB 2.284 40.469 38.000 0.308 0.000 1.242 199 I HN 0.531 nan 8.210 nan 0.000 0.439 200 T N 4.014 118.752 114.554 0.306 0.000 2.876 200 T HA 0.222 4.573 4.350 0.000 0.000 0.289 200 T C -0.865 173.913 174.700 0.130 0.000 1.014 200 T CA -0.438 61.790 62.100 0.212 0.000 0.986 200 T CB 1.952 70.886 68.868 0.109 0.000 1.021 200 T HN 0.636 nan 8.240 nan 0.000 0.458 201 c N 5.082 123.614 118.600 -0.113 0.000 2.239 201 c HA 0.451 5.021 4.570 0.000 0.000 0.325 201 c C -0.237 173.630 174.090 -0.372 0.000 1.231 201 c CA -0.923 55.040 56.329 -0.611 0.000 1.652 201 c CB -1.579 40.506 42.510 -0.709 0.000 2.284 201 c HN 0.761 nan 8.230 nan 0.000 0.499 202 N N 5.587 124.068 118.700 -0.364 0.000 2.457 202 N HA 0.394 5.134 4.740 0.000 0.000 0.250 202 N C -0.918 174.443 175.510 -0.249 0.000 0.982 202 N CA -0.205 52.708 53.050 -0.227 0.000 0.941 202 N CB 1.798 40.195 38.487 -0.151 0.000 1.120 202 N HN 0.492 nan 8.380 nan 0.000 0.505 203 V N 0.850 120.637 119.914 -0.210 0.000 2.555 203 V HA 0.778 4.898 4.120 0.000 0.000 0.302 203 V C -0.086 175.918 176.094 -0.150 0.000 1.038 203 V CA -0.886 61.292 62.300 -0.204 0.000 0.887 203 V CB 1.565 33.251 31.823 -0.228 0.000 0.991 203 V HN 0.754 nan 8.190 nan 0.000 0.434 204 A N 2.431 125.169 122.820 -0.136 0.000 2.386 204 A HA 0.787 5.107 4.320 0.000 0.000 0.311 204 A C -1.147 176.403 177.584 -0.056 0.000 1.068 204 A CA -0.497 51.488 52.037 -0.087 0.000 0.743 204 A CB 1.275 20.227 19.000 -0.081 0.000 1.258 204 A HN 1.027 nan 8.150 nan 0.000 0.429 205 H N 3.952 122.934 119.070 -0.146 0.000 2.569 205 H HA 0.373 4.929 4.556 0.000 0.000 0.247 205 H C -2.004 173.276 175.328 -0.080 0.000 1.346 205 H CA -1.973 53.990 56.048 -0.142 0.000 1.502 205 H CB 1.052 30.731 29.762 -0.138 0.000 1.512 205 H HN 0.354 nan 8.280 nan 0.000 0.502 206 P HA -0.332 nan 4.420 nan 0.000 0.219 206 P C 1.408 178.529 177.300 -0.297 0.000 1.161 206 P CA 2.360 65.329 63.100 -0.218 0.000 0.909 206 P CB 0.083 31.690 31.700 -0.155 0.000 0.793 207 A N 0.317 122.850 122.820 -0.479 0.000 1.997 207 A HA -0.194 4.126 4.320 0.000 0.000 0.221 207 A C 2.161 179.590 177.584 -0.258 0.000 1.172 207 A CA 2.663 54.479 52.037 -0.369 0.000 0.645 207 A CB -1.398 17.364 19.000 -0.397 0.000 0.813 207 A HN 0.487 nan 8.150 nan 0.000 0.454 208 S N -2.081 113.433 115.700 -0.311 0.000 2.575 208 S HA 0.343 4.813 4.470 0.000 0.000 0.237 208 S C 0.396 174.975 174.600 -0.034 0.000 0.975 208 S CA 0.612 58.781 58.200 -0.052 0.000 0.960 208 S CB -0.374 62.920 63.200 0.157 0.000 0.822 208 S HN 0.801 nan 8.310 nan 0.000 0.472 209 S N 1.010 116.661 115.700 -0.080 0.000 3.550 209 S HA -0.132 4.338 4.470 0.000 0.000 0.372 209 S C -0.006 174.579 174.600 -0.025 0.000 0.966 209 S CA 0.918 59.088 58.200 -0.051 0.000 1.229 209 S CB -2.194 60.987 63.200 -0.032 0.000 0.917 209 S HN 0.754 nan 8.310 nan 0.000 0.496 210 T N 1.872 116.415 114.554 -0.019 0.000 2.797 210 T HA 0.596 4.946 4.350 0.000 0.000 0.279 210 T C -0.197 174.490 174.700 -0.021 0.000 0.991 210 T CA -0.502 61.600 62.100 0.003 0.000 0.979 210 T CB 1.641 70.543 68.868 0.058 0.000 0.943 210 T HN 0.303 nan 8.240 nan 0.000 0.444 211 Q N 3.184 122.965 119.800 -0.032 0.000 2.786 211 Q HA 0.509 4.849 4.340 0.000 0.000 0.240 211 Q C -1.161 174.809 176.000 -0.050 0.000 0.928 211 Q CA -0.664 55.111 55.803 -0.047 0.000 0.721 211 Q CB 0.732 29.444 28.738 -0.042 0.000 1.318 211 Q HN 0.620 nan 8.270 nan 0.000 0.474 212 V N -0.008 119.865 119.914 -0.068 0.000 2.769 212 V HA 0.901 5.021 4.120 0.000 0.000 0.312 212 V C -1.029 175.015 176.094 -0.083 0.000 1.058 212 V CA -0.510 61.748 62.300 -0.069 0.000 0.952 212 V CB 2.332 34.107 31.823 -0.081 0.000 1.019 212 V HN 0.572 nan 8.190 nan 0.000 0.445 213 D N 2.382 122.744 120.400 -0.063 0.000 2.780 213 D HA 0.605 5.245 4.640 0.000 0.000 0.242 213 D C -0.903 175.373 176.300 -0.040 0.000 1.135 213 D CA -0.389 53.574 54.000 -0.062 0.000 0.859 213 D CB 2.053 42.831 40.800 -0.037 0.000 1.530 213 D HN 0.548 nan 8.370 nan 0.000 0.493 214 K N 1.466 121.843 120.400 -0.039 0.000 2.545 214 K HA 0.288 4.609 4.320 0.000 0.000 0.252 214 K C -0.527 176.106 176.600 0.056 0.000 0.948 214 K CA -0.694 55.596 56.287 0.006 0.000 0.827 214 K CB 2.720 35.216 32.500 -0.006 0.000 1.128 214 K HN 0.308 nan 8.250 nan 0.000 0.429 215 K N 2.847 123.300 120.400 0.089 0.000 2.249 215 K HA 0.278 4.598 4.320 0.000 0.000 0.280 215 K C -0.319 176.394 176.600 0.188 0.000 1.033 215 K CA -0.528 55.845 56.287 0.144 0.000 0.946 215 K CB 0.502 33.079 32.500 0.128 0.000 1.005 215 K HN 0.299 nan 8.250 nan 0.000 0.469 216 I N 4.802 125.530 120.570 0.262 0.000 2.337 216 I HA 0.113 4.283 4.170 0.000 0.000 0.291 216 I C -0.033 176.348 176.117 0.440 0.000 1.046 216 I CA 0.157 61.628 61.300 0.286 0.000 1.324 216 I CB 0.942 39.051 38.000 0.181 0.000 1.409 216 I HN 0.547 nan 8.210 nan 0.000 0.494 217 E N 7.563 127.968 120.200 0.342 0.000 2.202 217 E HA 0.489 4.839 4.350 0.000 0.000 0.272 217 E C -2.328 174.499 176.600 0.379 0.000 0.951 217 E CA -2.198 54.392 56.400 0.318 0.000 0.813 217 E CB 0.801 30.603 29.700 0.170 0.000 1.151 217 E HN 0.211 nan 8.360 nan 0.000 0.398 218 P HA 0.112 nan 4.420 nan 0.000 0.268 218 P C 0.407 177.813 177.300 0.177 0.000 1.205 218 P CA 0.104 63.377 63.100 0.288 0.000 0.771 218 P CB 0.901 32.620 31.700 0.032 0.000 0.858 219 R N 1.670 122.272 120.500 0.169 0.000 1.485 219 R HA 0.447 4.787 4.340 0.000 0.000 0.072 219 R C 0.445 176.788 176.300 0.073 0.000 0.482 219 R CA 0.492 56.655 56.100 0.106 0.000 2.045 219 R CB -0.883 29.471 30.300 0.091 0.000 0.531 219 R HN 0.752 nan 8.270 nan 0.000 0.758 220 G N 1.161 109.994 108.800 0.056 0.000 2.757 220 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 220 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 220 G C -2.027 172.891 174.900 0.031 0.000 1.452 220 G CA -0.927 44.196 45.100 0.039 0.000 0.922 220 G HN 0.399 nan 8.290 nan 0.000 0.588 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.111 63.100 0.018 0.000 0.800 221 P CB 0.000 31.708 31.700 0.014 0.000 0.726