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 1lo2_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 0.000 176.565 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 2 V N 2.928 122.760 119.914 -0.136 0.000 2.673 2 V HA 0.178 4.298 4.120 0.000 0.000 0.303 2 V C 0.179 176.186 176.094 -0.145 0.000 1.046 2 V CA 0.608 62.820 62.300 -0.146 0.000 1.126 2 V CB 0.857 32.410 31.823 -0.449 0.000 0.934 2 V HN 0.705 nan 8.190 nan 0.000 0.487 3 K N 4.609 125.078 120.400 0.115 0.000 2.523 3 K HA 0.715 5.036 4.320 0.000 0.000 0.257 3 K C -1.872 174.949 176.600 0.368 0.000 0.932 3 K CA -0.703 55.732 56.287 0.246 0.000 0.812 3 K CB 1.767 34.343 32.500 0.127 0.000 1.326 3 K HN 0.568 nan 8.250 nan 0.000 0.433 4 L N 3.940 125.417 121.223 0.424 0.000 2.439 4 L HA 0.508 4.848 4.340 0.000 0.000 0.270 4 L C -1.357 175.618 176.870 0.175 0.000 0.972 4 L CA -1.105 53.910 54.840 0.291 0.000 0.836 4 L CB 2.160 44.393 42.059 0.290 0.000 1.255 4 L HN 0.327 nan 8.230 nan 0.000 0.404 5 V N 2.198 122.185 119.914 0.123 0.000 2.409 5 V HA 0.325 4.445 4.120 0.000 0.000 0.290 5 V C -0.447 175.711 176.094 0.105 0.000 1.017 5 V CA -0.764 61.598 62.300 0.102 0.000 0.841 5 V CB 1.767 33.641 31.823 0.085 0.000 1.003 5 V HN 0.639 nan 8.190 nan 0.000 0.426 6 E N 2.847 123.120 120.200 0.122 0.000 2.283 6 E HA 0.644 4.995 4.350 0.000 0.000 0.278 6 E C 0.099 176.783 176.600 0.140 0.000 1.027 6 E CA -0.104 56.408 56.400 0.186 0.000 0.843 6 E CB 1.405 31.255 29.700 0.250 0.000 1.062 6 E HN 0.847 nan 8.360 nan 0.000 0.401 7 S N 0.591 116.378 115.700 0.146 0.000 2.661 7 S HA 0.798 5.268 4.470 0.000 0.000 0.285 7 S C 0.782 175.418 174.600 0.060 0.000 1.138 7 S CA -0.386 57.866 58.200 0.087 0.000 0.855 7 S CB 1.743 64.989 63.200 0.076 0.000 1.136 7 S HN 0.869 nan 8.310 nan 0.000 0.484 8 G N -0.224 108.589 108.800 0.022 0.000 2.258 8 G HA2 -0.039 3.921 3.960 0.000 0.000 0.233 8 G HA3 -0.039 3.921 3.960 0.000 0.000 0.233 8 G C 0.688 175.551 174.900 -0.062 0.000 1.006 8 G CA 0.083 45.171 45.100 -0.019 0.000 0.620 8 G HN 1.608 nan 8.290 nan 0.000 0.511 9 G N 0.246 109.015 108.800 -0.053 0.000 2.559 9 G HA2 0.654 4.614 3.960 0.000 0.000 0.235 9 G HA3 0.654 4.614 3.960 0.000 0.000 0.235 9 G C 0.606 175.482 174.900 -0.040 0.000 1.266 9 G CA 1.212 46.273 45.100 -0.066 0.000 0.847 9 G HN 1.742 nan 8.290 nan 0.000 0.583 10 G N -0.354 108.422 108.800 -0.039 0.000 2.325 10 G HA2 0.467 4.427 3.960 0.000 0.000 0.295 10 G HA3 0.467 4.427 3.960 0.000 0.000 0.295 10 G C -1.507 173.394 174.900 0.002 0.000 1.274 10 G CA -0.755 44.335 45.100 -0.016 0.000 0.857 10 G HN 1.046 nan 8.290 nan 0.000 0.499 11 L N 0.543 121.781 121.223 0.026 0.000 2.331 11 L HA 0.770 5.111 4.340 0.000 0.000 0.278 11 L C -0.066 176.830 176.870 0.044 0.000 1.106 11 L CA -0.406 54.476 54.840 0.070 0.000 0.824 11 L CB 1.267 43.398 42.059 0.119 0.000 1.142 11 L HN 0.960 nan 8.230 nan 0.000 0.443 12 V N 5.787 125.730 119.914 0.047 0.000 2.777 12 V HA 0.421 4.541 4.120 0.000 0.000 0.306 12 V C -0.755 175.353 176.094 0.022 0.000 1.112 12 V CA -0.858 61.450 62.300 0.012 0.000 0.917 12 V CB 2.006 33.808 31.823 -0.035 0.000 1.018 12 V HN 0.903 nan 8.190 nan 0.000 0.426 13 K N 5.973 126.378 120.400 0.007 0.000 2.319 13 K HA 0.465 4.785 4.320 0.000 0.000 0.265 13 K C -2.654 173.942 176.600 -0.006 0.000 1.000 13 K CA -1.325 54.961 56.287 -0.002 0.000 0.943 13 K CB 0.039 32.531 32.500 -0.013 0.000 0.950 13 K HN 0.415 nan 8.250 nan 0.000 0.485 14 P HA -0.050 nan 4.420 nan 0.000 0.267 14 P C 0.627 177.922 177.300 -0.008 0.000 1.200 14 P CA 1.043 64.142 63.100 -0.002 0.000 0.772 14 P CB 0.482 32.178 31.700 -0.007 0.000 0.855 15 G N 1.063 109.861 108.800 -0.003 0.000 2.189 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 15 G C 0.711 175.599 174.900 -0.019 0.000 0.975 15 G CA 0.135 45.230 45.100 -0.008 0.000 0.644 15 G HN 0.898 nan 8.290 nan 0.000 0.537 16 G N -0.647 108.138 108.800 -0.026 0.000 2.621 16 G HA2 0.582 4.542 3.960 0.000 0.000 0.271 16 G HA3 0.582 4.542 3.960 0.000 0.000 0.271 16 G C 0.048 174.907 174.900 -0.067 0.000 1.236 16 G CA 0.711 45.786 45.100 -0.042 0.000 0.958 16 G HN 0.879 nan 8.290 nan 0.000 0.512 17 S N -1.332 114.317 115.700 -0.085 0.000 2.600 17 S HA 0.713 5.183 4.470 0.000 0.000 0.300 17 S C -1.217 173.292 174.600 -0.150 0.000 1.087 17 S CA -0.421 57.703 58.200 -0.126 0.000 0.965 17 S CB 1.814 64.950 63.200 -0.106 0.000 1.089 17 S HN 0.674 nan 8.310 nan 0.000 0.496 18 L N 1.763 122.857 121.223 -0.215 0.000 2.545 18 L HA 0.575 4.915 4.340 0.000 0.000 0.258 18 L C -1.573 175.137 176.870 -0.267 0.000 0.942 18 L CA -0.328 54.377 54.840 -0.224 0.000 0.855 18 L CB 1.829 43.733 42.059 -0.260 0.000 1.374 18 L HN 0.584 nan 8.230 nan 0.000 0.411 19 K N 4.786 125.067 120.400 -0.198 0.000 2.323 19 K HA 0.625 4.945 4.320 0.000 0.000 0.259 19 K C -1.710 174.802 176.600 -0.147 0.000 0.947 19 K CA -0.558 55.627 56.287 -0.170 0.000 0.819 19 K CB 1.099 33.541 32.500 -0.097 0.000 1.109 19 K HN 0.756 nan 8.250 nan 0.000 0.429 20 L N 2.055 123.156 121.223 -0.203 0.000 2.331 20 L HA 0.454 4.794 4.340 0.000 0.000 0.275 20 L C -0.043 176.882 176.870 0.091 0.000 1.022 20 L CA -0.784 53.955 54.840 -0.169 0.000 0.812 20 L CB 2.042 43.797 42.059 -0.506 0.000 1.257 20 L HN 0.593 nan 8.230 nan 0.000 0.435 21 S N 0.323 116.144 115.700 0.201 0.000 2.600 21 S HA 0.565 5.036 4.470 0.000 0.000 0.300 21 S C -1.174 173.606 174.600 0.300 0.000 1.087 21 S CA -0.584 57.765 58.200 0.250 0.000 0.965 21 S CB 2.201 65.525 63.200 0.205 0.000 1.089 21 S HN 0.714 nan 8.310 nan 0.000 0.496 22 c N 2.583 121.274 118.600 0.151 0.000 2.781 22 c HA 0.737 5.307 4.570 0.000 0.000 0.348 22 c C -0.128 173.988 174.090 0.042 0.000 1.051 22 c CA -0.505 55.890 56.329 0.109 0.000 1.347 22 c CB -1.151 41.342 42.510 -0.028 0.000 1.846 22 c HN 0.981 nan 8.230 nan 0.000 0.473 23 A N 4.507 127.348 122.820 0.035 0.000 2.354 23 A HA 0.758 5.078 4.320 0.000 0.000 0.281 23 A C 0.460 178.041 177.584 -0.006 0.000 1.174 23 A CA 0.437 52.467 52.037 -0.012 0.000 0.828 23 A CB 0.419 19.415 19.000 -0.007 0.000 1.099 23 A HN 1.822 nan 8.150 nan 0.000 0.516 24 A N 2.458 125.210 122.820 -0.115 0.000 2.311 24 A HA 0.879 5.199 4.320 0.000 0.000 0.334 24 A C 0.176 177.566 177.584 -0.323 0.000 1.139 24 A CA -0.429 51.504 52.037 -0.174 0.000 0.830 24 A CB 1.056 19.850 19.000 -0.343 0.000 1.234 24 A HN 1.068 nan 8.150 nan 0.000 0.483 25 S N -1.486 114.061 115.700 -0.256 0.000 2.550 25 S HA 0.663 5.133 4.470 0.000 0.000 0.270 25 S C 0.513 175.052 174.600 -0.101 0.000 1.145 25 S CA 0.168 58.242 58.200 -0.208 0.000 0.852 25 S CB 1.662 64.817 63.200 -0.074 0.000 1.119 25 S HN 2.455 nan 8.310 nan 0.000 0.465 26 G N 0.643 109.391 108.800 -0.087 0.000 2.225 26 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 26 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 26 G C -0.178 174.807 174.900 0.142 0.000 0.988 26 G CA 0.860 45.982 45.100 0.036 0.000 0.625 26 G HN 1.451 nan 8.290 nan 0.000 0.527 27 F N -1.016 118.884 119.950 -0.084 0.000 2.745 27 F HA 0.856 5.383 4.527 0.000 0.000 0.316 27 F C -0.451 175.351 175.800 0.003 0.000 1.155 27 F CA -1.157 56.830 58.000 -0.020 0.000 0.937 27 F CB 1.144 40.055 39.000 -0.149 0.000 1.361 27 F HN 0.483 nan 8.300 nan 0.000 0.472 28 S N 0.525 116.353 115.700 0.215 0.000 2.472 28 S HA 0.509 4.979 4.470 0.000 0.000 0.303 28 S C 0.155 175.028 174.600 0.455 0.000 1.099 28 S CA -0.538 57.726 58.200 0.107 0.000 1.077 28 S CB 0.507 63.786 63.200 0.131 0.000 1.031 28 S HN 0.546 nan 8.310 nan 0.000 0.487 29 F N 2.966 123.015 119.950 0.165 0.000 2.333 29 F HA 0.120 4.647 4.527 0.000 0.000 0.300 29 F C 2.321 178.280 175.800 0.266 0.000 1.083 29 F CA 0.588 58.737 58.000 0.248 0.000 1.395 29 F CB -0.572 38.507 39.000 0.132 0.000 1.056 29 F HN 0.618 nan 8.300 nan 0.000 0.529 30 R N 0.168 120.911 120.500 0.405 0.000 2.276 30 R HA 0.010 4.350 4.340 0.000 0.000 0.203 30 R C 1.357 177.846 176.300 0.315 0.000 1.017 30 R CA 0.786 57.085 56.100 0.331 0.000 1.010 30 R CB -0.084 30.350 30.300 0.224 0.000 0.900 30 R HN 0.081 nan 8.270 nan 0.000 0.469 31 N N -1.154 117.713 118.700 0.279 0.000 2.220 31 N HA 0.038 4.778 4.740 0.000 0.000 0.195 31 N C -1.011 174.388 175.510 -0.186 0.000 1.123 31 N CA 0.377 53.419 53.050 -0.014 0.000 0.874 31 N CB 0.819 39.275 38.487 -0.052 0.000 0.995 31 N HN 0.045 nan 8.380 nan 0.000 0.498 32 Y N -0.431 120.011 120.300 0.236 0.000 2.553 32 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 32 Y C 0.663 176.664 175.900 0.169 0.000 1.019 32 Y CA -1.304 56.888 58.100 0.153 0.000 1.032 32 Y CB 1.396 39.907 38.460 0.085 0.000 1.284 32 Y HN -0.205 nan 8.280 nan 0.000 0.466 33 G N 2.569 111.513 108.800 0.240 0.000 2.415 33 G HA2 0.549 4.509 3.960 0.000 0.000 0.269 33 G HA3 0.549 4.509 3.960 0.000 0.000 0.269 33 G C -0.756 174.204 174.900 0.101 0.000 1.209 33 G CA -0.562 44.617 45.100 0.130 0.000 0.835 33 G HN 0.295 nan 8.290 nan 0.000 0.534 34 M N 0.716 120.343 119.600 0.045 0.000 2.535 34 M HA 0.586 5.066 4.480 0.000 0.000 0.314 34 M C -0.256 176.078 176.300 0.056 0.000 1.153 34 M CA -0.797 54.480 55.300 -0.038 0.000 0.924 34 M CB 1.748 34.178 32.600 -0.283 0.000 1.710 34 M HN 0.430 nan 8.290 nan 0.000 0.451 35 S N 0.417 116.121 115.700 0.007 0.000 2.618 35 S HA 0.708 5.178 4.470 0.000 0.000 0.277 35 S C -1.951 172.575 174.600 -0.123 0.000 1.138 35 S CA -0.764 57.534 58.200 0.163 0.000 0.844 35 S CB 1.796 65.319 63.200 0.539 0.000 1.127 35 S HN 0.657 nan 8.310 nan 0.000 0.474 36 W N 1.032 122.399 121.300 0.112 0.000 2.656 36 W HA 0.719 5.379 4.660 0.000 0.000 0.327 36 W C -1.076 175.417 176.519 -0.044 0.000 1.041 36 W CA -0.487 56.887 57.345 0.049 0.000 1.229 36 W CB 1.579 31.131 29.460 0.154 0.000 1.397 36 W HN 0.358 nan 8.180 nan 0.000 0.479 37 V N 4.218 124.185 119.914 0.087 0.000 2.760 37 V HA 0.569 4.689 4.120 0.000 0.000 0.309 37 V C -0.393 175.728 176.094 0.045 0.000 1.077 37 V CA -1.295 60.950 62.300 -0.092 0.000 0.910 37 V CB 1.987 33.446 31.823 -0.607 0.000 1.008 37 V HN 0.582 nan 8.190 nan 0.000 0.424 38 R N 3.191 123.664 120.500 -0.045 0.000 2.711 38 R HA 0.793 5.133 4.340 0.000 0.000 0.284 38 R C -0.914 175.379 176.300 -0.011 0.000 0.968 38 R CA -0.868 55.133 56.100 -0.165 0.000 0.924 38 R CB 2.295 32.182 30.300 -0.688 0.000 1.162 38 R HN 0.659 nan 8.270 nan 0.000 0.465 39 Q N 2.116 121.945 119.800 0.049 0.000 2.333 39 Q HA 0.226 4.567 4.340 0.000 0.000 0.268 39 Q C -0.736 175.285 176.000 0.034 0.000 1.007 39 Q CA -0.674 55.171 55.803 0.070 0.000 0.810 39 Q CB 1.871 30.686 28.738 0.129 0.000 1.264 39 Q HN 0.833 nan 8.270 nan 0.000 0.452 40 T N 0.970 115.540 114.554 0.028 0.000 2.788 40 T HA 0.275 4.625 4.350 0.000 0.000 0.287 40 T C -1.856 172.876 174.700 0.054 0.000 1.007 40 T CA -1.348 60.774 62.100 0.038 0.000 1.005 40 T CB 0.600 69.489 68.868 0.035 0.000 1.012 40 T HN 0.433 nan 8.240 nan 0.000 0.530 41 P HA -0.071 nan 4.420 nan 0.000 0.217 41 P C 0.875 178.212 177.300 0.062 0.000 1.148 41 P CA 0.999 64.143 63.100 0.074 0.000 0.828 41 P CB -0.040 31.715 31.700 0.093 0.000 0.783 42 E N -0.823 119.409 120.200 0.052 0.000 2.511 42 E HA -0.018 4.332 4.350 0.000 0.000 0.196 42 E C 0.416 177.038 176.600 0.036 0.000 1.066 42 E CA 0.254 56.680 56.400 0.043 0.000 0.871 42 E CB -0.499 29.223 29.700 0.037 0.000 0.863 42 E HN 0.002 nan 8.360 nan 0.000 0.520 43 K N -0.327 120.095 120.400 0.038 0.000 3.339 43 K HA -0.235 4.085 4.320 0.000 0.000 0.299 43 K C -0.093 176.522 176.600 0.025 0.000 1.270 43 K CA 0.466 56.771 56.287 0.030 0.000 0.875 43 K CB -1.996 30.516 32.500 0.020 0.000 1.298 43 K HN 0.281 nan 8.250 nan 0.000 0.485 44 R N 1.161 121.679 120.500 0.031 0.000 2.265 44 R HA 0.367 4.707 4.340 0.000 0.000 0.314 44 R C 0.021 176.344 176.300 0.040 0.000 1.053 44 R CA -0.429 55.690 56.100 0.032 0.000 0.931 44 R CB 0.522 30.840 30.300 0.031 0.000 1.024 44 R HN 0.091 nan 8.270 nan 0.000 0.457 45 L N 4.428 125.682 121.223 0.051 0.000 2.305 45 L HA 0.310 4.650 4.340 0.000 0.000 0.281 45 L C -0.157 176.763 176.870 0.083 0.000 1.085 45 L CA 0.029 54.916 54.840 0.078 0.000 0.813 45 L CB 1.328 43.456 42.059 0.113 0.000 1.157 45 L HN 0.662 nan 8.230 nan 0.000 0.436 46 E N 2.473 122.716 120.200 0.072 0.000 2.263 46 E HA 0.126 4.476 4.350 0.000 0.000 0.268 46 E C -1.545 175.124 176.600 0.114 0.000 0.884 46 E CA -0.765 55.685 56.400 0.083 0.000 0.766 46 E CB 2.115 31.834 29.700 0.031 0.000 1.196 46 E HN 0.401 nan 8.360 nan 0.000 0.416 47 W N 4.792 126.081 121.300 -0.019 0.000 2.303 47 W HA 0.162 4.822 4.660 0.000 0.000 0.318 47 W C -0.244 176.306 176.519 0.051 0.000 1.362 47 W CA -0.051 57.288 57.345 -0.009 0.000 1.234 47 W CB 0.607 30.081 29.460 0.023 0.000 1.248 47 W HN 0.368 nan 8.180 nan 0.000 0.546 48 V N 5.028 124.763 119.914 -0.299 0.000 2.521 48 V HA 0.481 4.601 4.120 0.000 0.000 0.239 48 V C 0.864 176.633 176.094 -0.540 0.000 1.053 48 V CA 1.074 63.205 62.300 -0.281 0.000 1.073 48 V CB -0.930 30.987 31.823 0.156 0.000 0.746 48 V HN 0.768 nan 8.190 nan 0.000 0.476 49 A N -0.323 122.242 122.820 -0.425 0.000 2.583 49 A HA 0.707 5.027 4.320 0.000 0.000 0.292 49 A C -0.853 176.928 177.584 0.329 0.000 1.045 49 A CA 0.170 52.097 52.037 -0.183 0.000 0.672 49 A CB 1.194 20.330 19.000 0.227 0.000 1.283 49 A HN 0.499 nan 8.150 nan 0.000 0.419 50 S N -0.101 115.851 115.700 0.420 0.000 2.579 50 S HA 0.829 5.299 4.470 0.000 0.000 0.272 50 S C -0.979 173.808 174.600 0.311 0.000 1.141 50 S CA -0.529 57.972 58.200 0.503 0.000 0.843 50 S CB 1.656 65.347 63.200 0.818 0.000 1.122 50 S HN 1.733 nan 8.310 nan 0.000 0.468 51 I N 2.271 122.974 120.570 0.220 0.000 2.512 51 I HA 0.480 4.650 4.170 0.000 0.000 0.287 51 I C 0.018 176.195 176.117 0.100 0.000 1.069 51 I CA -0.361 61.005 61.300 0.110 0.000 1.056 51 I CB 1.959 39.978 38.000 0.032 0.000 1.229 51 I HN 1.014 nan 8.210 nan 0.000 0.429 52 S N 6.131 121.887 115.700 0.094 0.000 2.600 52 S HA 0.244 4.714 4.470 0.000 0.000 0.265 52 S C 0.097 174.668 174.600 -0.048 0.000 1.325 52 S CA -0.419 57.801 58.200 0.033 0.000 1.002 52 S CB 0.688 63.882 63.200 -0.011 0.000 0.921 52 S HN 0.587 nan 8.310 nan 0.000 0.554 58 G N -0.281 108.411 108.800 -0.180 0.000 2.213 58 G HA2 -0.158 3.802 3.960 0.000 0.000 0.236 58 G HA3 -0.158 3.802 3.960 0.000 0.000 0.236 58 G C 0.308 175.150 174.900 -0.098 0.000 0.991 58 G CA 0.120 45.168 45.100 -0.087 0.000 0.629 58 G HN 0.767 nan 8.290 nan 0.000 0.517 59 L N 1.355 122.504 121.223 -0.124 0.000 2.490 59 L HA 0.470 4.810 4.340 0.000 0.000 0.274 59 L C 0.918 177.629 176.870 -0.265 0.000 1.201 59 L CA 0.703 55.436 54.840 -0.178 0.000 0.869 59 L CB 0.598 42.609 42.059 -0.080 0.000 1.123 59 L HN 0.232 nan 8.230 nan 0.000 0.484 60 I N 3.564 123.846 120.570 -0.480 0.000 2.474 60 I HA 0.392 4.562 4.170 0.000 0.000 0.294 60 I C -1.031 174.595 176.117 -0.817 0.000 1.005 60 I CA -0.735 60.274 61.300 -0.486 0.000 1.113 60 I CB 1.464 39.270 38.000 -0.323 0.000 1.289 60 I HN 0.391 nan 8.210 nan 0.000 0.436 61 Y N 4.811 125.019 120.300 -0.153 0.000 2.477 61 Y HA 0.603 5.154 4.550 0.000 0.000 0.347 61 Y C -1.021 174.753 175.900 -0.210 0.000 0.981 61 Y CA -0.896 57.217 58.100 0.022 0.000 1.033 61 Y CB 1.736 40.431 38.460 0.391 0.000 1.245 61 Y HN 0.316 nan 8.280 nan 0.000 0.455 62 Y N 2.171 122.585 120.300 0.191 0.000 2.534 62 Y HA 0.565 5.116 4.550 0.000 0.000 0.345 62 Y C -2.522 173.258 175.900 -0.200 0.000 1.031 62 Y CA -2.505 55.436 58.100 -0.263 0.000 1.022 62 Y CB 2.196 40.560 38.460 -0.160 0.000 1.292 62 Y HN 0.348 nan 8.280 nan 0.000 0.459 63 P HA 0.116 nan 4.420 nan 0.000 0.279 63 P C -0.298 177.002 177.300 -0.001 0.000 1.252 63 P CA -0.225 62.890 63.100 0.025 0.000 0.811 63 P CB 1.449 33.139 31.700 -0.018 0.000 1.035 64 D N 0.194 120.616 120.400 0.037 0.000 2.221 64 D HA -0.139 4.501 4.640 0.000 0.000 0.204 64 D C 1.880 178.138 176.300 -0.069 0.000 0.982 64 D CA 1.702 55.700 54.000 -0.003 0.000 0.857 64 D CB -0.295 40.514 40.800 0.016 0.000 0.934 64 D HN 0.449 nan 8.370 nan 0.000 0.475 65 S N -0.373 115.272 115.700 -0.092 0.000 2.406 65 S HA -0.090 4.380 4.470 0.000 0.000 0.228 65 S C 1.846 176.288 174.600 -0.265 0.000 1.020 65 S CA 0.383 58.498 58.200 -0.142 0.000 0.965 65 S CB -0.012 63.118 63.200 -0.116 0.000 0.798 65 S HN 0.060 nan 8.310 nan 0.000 0.488 66 I N 1.173 121.542 120.570 -0.334 0.000 3.265 66 I HA 0.295 4.465 4.170 0.000 0.000 0.282 66 I C 1.016 176.855 176.117 -0.462 0.000 1.207 66 I CA -0.333 60.631 61.300 -0.561 0.000 1.449 66 I CB -0.320 37.337 38.000 -0.572 0.000 1.121 66 I HN 0.208 nan 8.210 nan 0.000 0.442 67 K N 0.719 120.935 120.400 -0.306 0.000 2.530 67 K HA 0.144 4.464 4.320 0.000 0.000 0.280 67 K C 1.271 177.712 176.600 -0.264 0.000 1.004 67 K CA 1.163 57.271 56.287 -0.299 0.000 1.071 67 K CB -0.039 32.411 32.500 -0.082 0.000 0.876 67 K HN 0.415 nan 8.250 nan 0.000 0.487 68 G N 4.158 112.780 108.800 -0.297 0.000 2.454 68 G HA2 -0.335 3.625 3.960 0.000 0.000 0.225 68 G HA3 -0.335 3.625 3.960 0.000 0.000 0.225 68 G C 1.068 175.888 174.900 -0.134 0.000 1.138 68 G CA 0.390 45.387 45.100 -0.172 0.000 0.667 68 G HN 0.701 nan 8.290 nan 0.000 0.512 69 R N -0.745 119.676 120.500 -0.133 0.000 2.090 69 R HA 0.331 4.671 4.340 0.000 0.000 0.219 69 R C 0.502 176.966 176.300 0.274 0.000 1.100 69 R CA 0.814 56.937 56.100 0.038 0.000 0.991 69 R CB 0.025 30.341 30.300 0.027 0.000 0.893 69 R HN 0.318 nan 8.270 nan 0.000 0.443 70 F N 0.311 120.090 119.950 -0.286 0.000 2.470 70 F HA 0.400 4.927 4.527 0.000 0.000 0.329 70 F C 0.193 175.777 175.800 -0.361 0.000 1.072 70 F CA -1.182 56.656 58.000 -0.269 0.000 0.989 70 F CB 1.846 40.722 39.000 -0.207 0.000 1.193 70 F HN -0.306 nan 8.300 nan 0.000 0.481 71 T N 3.891 118.466 114.554 0.035 0.000 2.937 71 T HA 0.580 4.930 4.350 0.000 0.000 0.297 71 T C -0.480 174.370 174.700 0.249 0.000 0.991 71 T CA -0.490 61.682 62.100 0.120 0.000 0.990 71 T CB 1.100 69.998 68.868 0.050 0.000 0.991 71 T HN 0.454 nan 8.240 nan 0.000 0.440 72 I N 1.223 122.058 120.570 0.442 0.000 2.437 72 I HA 0.910 5.080 4.170 0.000 0.000 0.298 72 I C 0.116 176.401 176.117 0.281 0.000 0.984 72 I CA -0.587 60.932 61.300 0.365 0.000 1.214 72 I CB 1.713 39.946 38.000 0.390 0.000 1.365 72 I HN 0.668 nan 8.210 nan 0.000 0.469 73 S N 4.360 120.241 115.700 0.300 0.000 2.688 73 S HA 0.809 5.279 4.470 0.000 0.000 0.275 73 S C -0.887 173.901 174.600 0.314 0.000 1.175 73 S CA -1.168 57.187 58.200 0.258 0.000 0.818 73 S CB 2.175 65.511 63.200 0.227 0.000 1.157 73 S HN 1.047 nan 8.310 nan 0.000 0.482 74 R N -0.218 120.459 120.500 0.295 0.000 2.680 74 R HA 0.607 4.947 4.340 0.000 0.000 0.269 74 R C -2.310 174.217 176.300 0.379 0.000 1.026 74 R CA -0.697 55.587 56.100 0.308 0.000 0.889 74 R CB 1.425 31.785 30.300 0.100 0.000 1.241 74 R HN 0.593 nan 8.270 nan 0.000 0.463 75 D N 3.267 123.927 120.400 0.433 0.000 2.472 75 D HA 0.264 4.904 4.640 0.000 0.000 0.234 75 D C 0.978 177.437 176.300 0.265 0.000 1.088 75 D CA -0.560 53.639 54.000 0.332 0.000 0.882 75 D CB 0.986 41.997 40.800 0.352 0.000 1.037 75 D HN 0.659 nan 8.370 nan 0.000 0.520 76 I N 2.313 123.030 120.570 0.246 0.000 2.226 76 I HA -0.248 3.922 4.170 0.000 0.000 0.245 76 I C 2.450 178.578 176.117 0.017 0.000 1.100 76 I CA 0.959 62.369 61.300 0.183 0.000 1.374 76 I CB -0.105 38.006 38.000 0.184 0.000 1.057 76 I HN 0.378 nan 8.210 nan 0.000 0.413 77 A N 0.256 123.098 122.820 0.037 0.000 1.883 77 A HA -0.249 4.071 4.320 0.000 0.000 0.217 77 A C 2.177 179.733 177.584 -0.047 0.000 1.186 77 A CA 1.645 53.681 52.037 -0.002 0.000 0.624 77 A CB -0.593 18.421 19.000 0.023 0.000 0.822 77 A HN 0.504 nan 8.150 nan 0.000 0.444 78 Q N -1.456 118.328 119.800 -0.027 0.000 2.360 78 Q HA 0.072 4.413 4.340 0.000 0.000 0.202 78 Q C -0.340 175.560 176.000 -0.167 0.000 0.915 78 Q CA -0.049 55.720 55.803 -0.057 0.000 0.943 78 Q CB 0.099 28.849 28.738 0.020 0.000 1.064 78 Q HN 0.674 nan 8.270 nan 0.000 0.511 79 N N 0.939 119.460 118.700 -0.299 0.000 2.688 79 N HA -0.190 4.550 4.740 0.000 0.000 0.258 79 N C -1.667 173.502 175.510 -0.570 0.000 1.016 79 N CA 0.579 53.160 53.050 -0.782 0.000 0.747 79 N CB -0.755 37.216 38.487 -0.860 0.000 0.895 79 N HN 0.261 nan 8.380 nan 0.000 0.543 80 I N 0.530 121.045 120.570 -0.092 0.000 2.447 80 I HA 0.307 4.477 4.170 0.000 0.000 0.287 80 I C -0.224 175.887 176.117 -0.010 0.000 1.023 80 I CA -1.006 60.261 61.300 -0.054 0.000 1.083 80 I CB 1.534 39.396 38.000 -0.230 0.000 1.245 80 I HN 0.014 nan 8.210 nan 0.000 0.434 81 L N 7.439 128.687 121.223 0.043 0.000 2.334 81 L HA 0.518 4.858 4.340 0.000 0.000 0.277 81 L C -1.273 175.540 176.870 -0.094 0.000 1.075 81 L CA 0.256 55.059 54.840 -0.060 0.000 0.804 81 L CB 0.532 42.491 42.059 -0.165 0.000 1.174 81 L HN 0.318 nan 8.230 nan 0.000 0.438 82 Y N 4.423 124.967 120.300 0.407 0.000 2.598 82 Y HA 0.709 5.259 4.550 0.000 0.000 0.340 82 Y C -0.818 175.270 175.900 0.314 0.000 1.038 82 Y CA -0.943 57.366 58.100 0.348 0.000 1.100 82 Y CB 1.807 40.369 38.460 0.170 0.000 1.281 82 Y HN 0.460 nan 8.280 nan 0.000 0.488 83 L N 2.498 123.777 121.223 0.094 0.000 2.568 83 L HA 0.396 4.736 4.340 0.000 0.000 0.262 83 L C -1.516 175.154 176.870 -0.333 0.000 0.980 83 L CA -0.597 54.053 54.840 -0.318 0.000 0.882 83 L CB 1.214 42.550 42.059 -1.205 0.000 1.198 83 L HN 0.521 nan 8.230 nan 0.000 0.425 84 Q N 5.392 125.073 119.800 -0.199 0.000 2.295 84 Q HA 0.469 4.809 4.340 0.000 0.000 0.259 84 Q C -0.945 174.814 176.000 -0.401 0.000 0.976 84 Q CA 0.240 55.901 55.803 -0.236 0.000 0.923 84 Q CB 1.637 30.301 28.738 -0.122 0.000 1.185 84 Q HN 0.664 nan 8.270 nan 0.000 0.410 85 M N 1.662 120.930 119.600 -0.554 0.000 2.311 85 M HA 0.394 4.874 4.480 0.000 0.000 0.325 85 M C -0.203 175.854 176.300 -0.404 0.000 1.061 85 M CA -0.459 54.329 55.300 -0.852 0.000 0.957 85 M CB 2.022 33.910 32.600 -1.186 0.000 1.646 85 M HN 0.616 nan 8.290 nan 0.000 0.434 86 S N 0.153 115.736 115.700 -0.196 0.000 2.685 86 S HA 0.679 5.149 4.470 0.000 0.000 0.282 86 S C -0.068 174.553 174.600 0.036 0.000 1.159 86 S CA -0.669 57.489 58.200 -0.071 0.000 0.833 86 S CB 1.676 64.844 63.200 -0.054 0.000 1.151 86 S HN 0.763 nan 8.310 nan 0.000 0.485 87 S N -0.208 115.500 115.700 0.013 0.000 3.581 87 S HA -0.140 4.330 4.470 0.000 0.000 0.354 87 S C 0.236 174.876 174.600 0.067 0.000 1.059 87 S CA 0.525 58.744 58.200 0.031 0.000 1.060 87 S CB -2.190 61.028 63.200 0.030 0.000 0.908 87 S HN 0.690 nan 8.310 nan 0.000 0.475 88 L N 0.805 122.060 121.223 0.053 0.000 2.483 88 L HA 0.246 4.586 4.340 0.000 0.000 0.276 88 L C 1.054 177.961 176.870 0.061 0.000 1.213 88 L CA 0.649 55.534 54.840 0.075 0.000 0.843 88 L CB 0.274 42.337 42.059 0.006 0.000 1.107 88 L HN 0.329 nan 8.230 nan 0.000 0.487 89 R N 0.152 120.703 120.500 0.084 0.000 2.836 89 R HA 0.242 4.582 4.340 0.000 0.000 0.269 89 R C 0.887 177.230 176.300 0.071 0.000 1.010 89 R CA -0.327 55.808 56.100 0.058 0.000 0.930 89 R CB 1.629 31.956 30.300 0.044 0.000 1.218 89 R HN 0.682 nan 8.270 nan 0.000 0.473 90 S N 0.127 115.859 115.700 0.052 0.000 2.420 90 S HA -0.194 4.276 4.470 0.000 0.000 0.237 90 S C 1.075 175.720 174.600 0.074 0.000 1.023 90 S CA 1.448 59.684 58.200 0.060 0.000 0.991 90 S CB -0.217 63.005 63.200 0.035 0.000 0.792 90 S HN 0.598 nan 8.310 nan 0.000 0.488 91 E N 1.548 121.787 120.200 0.064 0.000 2.347 91 E HA 0.007 4.357 4.350 0.000 0.000 0.196 91 E C 1.142 177.802 176.600 0.100 0.000 1.008 91 E CA 0.863 57.302 56.400 0.064 0.000 0.852 91 E CB -0.276 29.447 29.700 0.037 0.000 0.783 91 E HN 0.523 nan 8.360 nan 0.000 0.505 92 D N 0.179 120.666 120.400 0.145 0.000 2.363 92 D HA -0.026 4.614 4.640 0.000 0.000 0.220 92 D C -0.099 176.376 176.300 0.292 0.000 0.994 92 D CA 0.521 54.676 54.000 0.259 0.000 0.890 92 D CB -0.093 40.893 40.800 0.309 0.000 0.906 92 D HN 0.024 nan 8.370 nan 0.000 0.530 93 T N 1.435 116.106 114.554 0.194 0.000 2.769 93 T HA 0.472 4.822 4.350 0.000 0.000 0.293 93 T C 0.216 175.020 174.700 0.174 0.000 0.931 93 T CA -0.016 62.198 62.100 0.190 0.000 1.139 93 T CB 0.732 69.689 68.868 0.148 0.000 0.881 93 T HN 0.132 nan 8.240 nan 0.000 0.532 94 A N 3.932 126.884 122.820 0.220 0.000 2.483 94 A HA 0.704 5.024 4.320 0.000 0.000 0.294 94 A C -1.337 176.325 177.584 0.130 0.000 1.077 94 A CA -1.001 51.090 52.037 0.090 0.000 0.633 94 A CB 0.951 19.893 19.000 -0.096 0.000 1.318 94 A HN 0.646 nan 8.150 nan 0.000 0.455 95 M N 0.911 120.531 119.600 0.034 0.000 2.157 95 M HA 0.670 5.150 4.480 0.000 0.000 0.354 95 M C -1.928 174.338 176.300 -0.057 0.000 1.170 95 M CA -0.194 55.131 55.300 0.042 0.000 1.060 95 M CB 0.049 32.669 32.600 0.034 0.000 1.615 95 M HN 0.461 nan 8.290 nan 0.000 0.460 96 Y N 4.662 124.951 120.300 -0.018 0.000 2.328 96 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 96 Y C -0.104 175.868 175.900 0.121 0.000 1.008 96 Y CA -0.282 57.895 58.100 0.128 0.000 1.129 96 Y CB 0.855 39.359 38.460 0.073 0.000 1.185 96 Y HN 0.548 nan 8.280 nan 0.000 0.476 97 H N 2.142 121.445 119.070 0.388 0.000 2.538 97 H HA 0.453 5.009 4.556 0.000 0.000 0.353 97 H C -0.701 174.615 175.328 -0.019 0.000 1.109 97 H CA -1.006 55.168 56.048 0.209 0.000 1.192 97 H CB 1.516 31.366 29.762 0.146 0.000 1.555 97 H HN 0.766 nan 8.280 nan 0.000 0.518 98 c N 3.069 121.521 118.600 -0.246 0.000 2.365 98 c HA 0.799 5.369 4.570 0.000 0.000 0.351 98 c C 0.412 174.250 174.090 -0.420 0.000 1.240 98 c CA -0.839 55.027 56.329 -0.772 0.000 2.062 98 c CB -0.861 40.985 42.510 -1.106 0.000 2.387 98 c HN 0.618 nan 8.230 nan 0.000 0.537 99 I N 1.782 122.099 120.570 -0.422 0.000 2.686 99 I HA 0.555 4.725 4.170 0.000 0.000 0.295 99 I C -0.145 175.900 176.117 -0.119 0.000 1.114 99 I CA -0.682 60.419 61.300 -0.332 0.000 1.038 99 I CB 1.641 39.264 38.000 -0.628 0.000 1.238 99 I HN 0.728 nan 8.210 nan 0.000 0.420 100 R N 3.051 123.523 120.500 -0.046 0.000 2.393 100 R HA 0.757 5.097 4.340 0.000 0.000 0.310 100 R C -0.542 175.748 176.300 -0.017 0.000 0.968 100 R CA -0.349 55.702 56.100 -0.083 0.000 0.867 100 R CB 1.791 31.842 30.300 -0.414 0.000 1.124 100 R HN 0.928 nan 8.270 nan 0.000 0.450 101 G N 1.833 110.651 108.800 0.031 0.000 2.630 101 G HA2 0.320 4.280 3.960 0.000 0.000 0.296 101 G HA3 0.320 4.280 3.960 0.000 0.000 0.296 101 G C -1.510 173.435 174.900 0.076 0.000 1.285 101 G CA -0.641 44.477 45.100 0.029 0.000 0.958 101 G HN 0.573 nan 8.290 nan 0.000 0.479 102 D N 0.143 120.545 120.400 0.004 0.000 2.280 102 D HA 0.372 5.012 4.640 0.000 0.000 0.236 102 D C 0.719 176.919 176.300 -0.166 0.000 1.082 102 D CA -0.214 53.778 54.000 -0.014 0.000 0.834 102 D CB 1.618 42.418 40.800 -0.000 0.000 1.100 102 D HN 0.150 nan 8.370 nan 0.000 0.486 103 S N 1.122 116.714 115.700 -0.179 0.000 3.080 103 S HA -0.081 4.389 4.470 0.000 0.000 0.256 103 S C 0.332 174.796 174.600 -0.227 0.000 1.021 103 S CA -0.096 57.981 58.200 -0.204 0.000 1.127 103 S CB -0.947 62.158 63.200 -0.157 0.000 0.907 103 S HN 0.388 nan 8.310 nan 0.000 0.536 104 V N 0.438 120.241 119.914 -0.186 0.000 3.202 104 V HA -0.267 3.853 4.120 0.000 0.000 0.258 104 V C 1.371 177.325 176.094 -0.232 0.000 1.750 104 V CA 0.913 63.136 62.300 -0.128 0.000 1.639 104 V CB -0.400 31.412 31.823 -0.019 0.000 0.838 104 V HN 0.703 nan 8.190 nan 0.000 0.434 105 W N 3.329 124.418 121.300 -0.353 0.000 2.378 105 W HA 0.102 4.762 4.660 0.000 0.000 0.313 105 W C 1.402 177.603 176.519 -0.530 0.000 1.197 105 W CA 0.847 57.795 57.345 -0.662 0.000 1.304 105 W CB -0.061 28.597 29.460 -1.337 0.000 1.148 105 W HN 0.607 nan 8.180 nan 0.000 0.494 106 F N 0.233 120.316 119.950 0.222 0.000 2.532 106 F HA 0.220 4.747 4.527 0.000 0.000 0.313 106 F C 1.132 177.072 175.800 0.234 0.000 1.301 106 F CA -0.546 57.511 58.000 0.095 0.000 1.154 106 F CB -0.055 38.982 39.000 0.062 0.000 1.335 106 F HN -0.296 nan 8.300 nan 0.000 0.542 107 T N -0.194 114.526 114.554 0.277 0.000 2.746 107 T HA -0.209 4.141 4.350 0.000 0.000 0.267 107 T C -0.023 174.908 174.700 0.385 0.000 1.039 107 T CA 1.367 63.623 62.100 0.261 0.000 1.142 107 T CB -0.069 68.882 68.868 0.139 0.000 0.866 107 T HN 0.249 nan 8.240 nan 0.000 0.444 108 F N 0.731 120.778 119.950 0.161 0.000 2.536 108 F HA 0.517 5.044 4.527 0.000 0.000 0.322 108 F C -2.071 173.859 175.800 0.216 0.000 1.144 108 F CA -2.396 55.711 58.000 0.179 0.000 0.924 108 F CB 1.200 40.194 39.000 -0.010 0.000 1.181 108 F HN -0.034 nan 8.300 nan 0.000 0.438 109 W N 4.427 125.285 121.300 -0.737 0.000 2.496 109 W HA 0.689 5.349 4.660 0.000 0.000 0.327 109 W C 0.421 176.484 176.519 -0.761 0.000 1.086 109 W CA -1.037 55.966 57.345 -0.570 0.000 1.222 109 W CB 1.396 30.645 29.460 -0.352 0.000 1.304 109 W HN 0.807 nan 8.180 nan 0.000 0.547 110 G N 0.929 109.662 108.800 -0.111 0.000 2.528 110 G HA2 0.308 4.268 3.960 0.000 0.000 0.289 110 G HA3 0.308 4.268 3.960 0.000 0.000 0.289 110 G C 0.156 175.169 174.900 0.188 0.000 1.192 110 G CA -0.489 44.599 45.100 -0.021 0.000 0.921 110 G HN 0.489 nan 8.290 nan 0.000 0.512 111 Q N -0.265 119.617 119.800 0.136 0.000 2.369 111 Q HA 0.329 4.669 4.340 0.000 0.000 0.206 111 Q C 1.310 177.363 176.000 0.090 0.000 0.963 111 Q CA 0.600 56.498 55.803 0.158 0.000 0.894 111 Q CB -0.392 28.401 28.738 0.092 0.000 0.965 111 Q HN 1.406 nan 8.270 nan 0.000 0.475 112 G N -0.758 108.030 108.800 -0.019 0.000 2.699 112 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 112 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 112 G C -0.813 174.047 174.900 -0.067 0.000 1.301 112 G CA -0.405 44.533 45.100 -0.270 0.000 0.816 112 G HN 0.268 nan 8.290 nan 0.000 0.595 113 T N -0.188 114.367 114.554 0.002 0.000 2.881 113 T HA 0.570 4.920 4.350 0.000 0.000 0.290 113 T C -0.356 174.393 174.700 0.082 0.000 1.000 113 T CA -0.384 61.748 62.100 0.054 0.000 0.978 113 T CB 1.179 70.097 68.868 0.083 0.000 0.997 113 T HN 1.539 nan 8.240 nan 0.000 0.443 114 L N 6.459 127.717 121.223 0.057 0.000 2.319 114 L HA 0.680 5.020 4.340 0.000 0.000 0.280 114 L C -0.929 175.985 176.870 0.074 0.000 1.099 114 L CA 0.029 54.919 54.840 0.084 0.000 0.828 114 L CB 0.882 42.969 42.059 0.047 0.000 1.150 114 L HN 0.468 nan 8.230 nan 0.000 0.442 115 V N 4.568 124.562 119.914 0.134 0.000 2.378 115 V HA 0.462 4.582 4.120 0.000 0.000 0.288 115 V C -0.135 176.026 176.094 0.112 0.000 1.016 115 V CA -0.445 61.889 62.300 0.057 0.000 0.840 115 V CB 1.670 33.443 31.823 -0.085 0.000 0.994 115 V HN 0.854 nan 8.190 nan 0.000 0.431 116 T N 4.641 119.245 114.554 0.084 0.000 2.809 116 T HA 0.424 4.774 4.350 0.000 0.000 0.296 116 T C -0.258 174.517 174.700 0.125 0.000 1.015 116 T CA -0.337 61.838 62.100 0.125 0.000 0.954 116 T CB 1.368 70.315 68.868 0.133 0.000 0.950 116 T HN 0.293 nan 8.240 nan 0.000 0.450 117 V N 3.657 123.645 119.914 0.123 0.000 2.348 117 V HA 0.679 4.799 4.120 0.000 0.000 0.270 117 V C 0.249 176.405 176.094 0.103 0.000 1.037 117 V CA -0.144 62.212 62.300 0.093 0.000 0.872 117 V CB 0.840 32.709 31.823 0.076 0.000 1.002 117 V HN 0.915 nan 8.190 nan 0.000 0.464 118 S N 3.172 118.929 115.700 0.095 0.000 2.552 118 S HA 0.667 5.138 4.470 0.000 0.000 0.272 118 S C 0.545 175.116 174.600 -0.047 0.000 1.150 118 S CA 0.263 58.487 58.200 0.041 0.000 0.849 118 S CB 2.001 65.280 63.200 0.131 0.000 1.113 118 S HN 0.811 nan 8.310 nan 0.000 0.458 119 A N 2.053 124.797 122.820 -0.127 0.000 2.132 119 A HA 0.677 4.997 4.320 0.000 0.000 0.213 119 A C 1.199 178.628 177.584 -0.259 0.000 1.154 119 A CA 0.839 52.790 52.037 -0.144 0.000 0.753 119 A CB -0.845 18.087 19.000 -0.114 0.000 0.826 119 A HN 1.418 nan 8.150 nan 0.000 0.469 120 A N 0.042 122.561 122.820 -0.501 0.000 2.547 120 A HA 0.393 4.713 4.320 0.000 0.000 0.233 120 A C 0.272 177.457 177.584 -0.665 0.000 1.067 120 A CA 0.479 52.023 52.037 -0.822 0.000 0.763 120 A CB 0.045 18.012 19.000 -1.721 0.000 1.007 120 A HN 0.296 nan 8.150 nan 0.000 0.506 121 K N -0.213 119.969 120.400 -0.364 0.000 2.281 121 K HA 0.509 4.829 4.320 0.000 0.000 0.242 121 K C -0.291 176.433 176.600 0.207 0.000 0.971 121 K CA -0.306 55.962 56.287 -0.031 0.000 0.834 121 K CB 1.480 33.974 32.500 -0.009 0.000 1.181 121 K HN 0.595 nan 8.250 nan 0.000 0.435 122 T N 2.384 117.123 114.554 0.308 0.000 2.738 122 T HA 0.079 4.429 4.350 0.000 0.000 0.277 122 T C -0.476 174.395 174.700 0.285 0.000 0.981 122 T CA 0.610 62.926 62.100 0.360 0.000 1.211 122 T CB -0.406 68.593 68.868 0.218 0.000 0.932 122 T HN 0.392 nan 8.240 nan 0.000 0.522 123 T N 3.349 118.117 114.554 0.357 0.000 2.841 123 T HA 0.612 4.962 4.350 0.000 0.000 0.285 123 T C 0.326 175.167 174.700 0.237 0.000 0.991 123 T CA -0.725 61.519 62.100 0.240 0.000 0.966 123 T CB 1.492 70.469 68.868 0.182 0.000 0.962 123 T HN 0.692 nan 8.240 nan 0.000 0.438 124 A N 5.320 128.251 122.820 0.185 0.000 2.425 124 A HA 0.618 4.938 4.320 0.000 0.000 0.242 124 A C -2.068 175.539 177.584 0.038 0.000 1.077 124 A CA -1.132 50.992 52.037 0.146 0.000 0.781 124 A CB -0.232 18.836 19.000 0.113 0.000 1.020 124 A HN 0.551 nan 8.150 nan 0.000 0.494 125 P HA 0.256 nan 4.420 nan 0.000 0.278 125 P C -0.661 176.589 177.300 -0.083 0.000 1.258 125 P CA -0.346 62.736 63.100 -0.030 0.000 0.811 125 P CB 1.106 32.700 31.700 -0.175 0.000 1.063 126 S N 0.274 115.910 115.700 -0.106 0.000 2.429 126 S HA 0.346 4.816 4.470 0.000 0.000 0.302 126 S C -0.070 174.210 174.600 -0.533 0.000 1.115 126 S CA -0.571 57.435 58.200 -0.324 0.000 1.095 126 S CB 0.495 63.558 63.200 -0.229 0.000 0.987 126 S HN 0.178 nan 8.310 nan 0.000 0.474 127 V N 5.050 124.612 119.914 -0.587 0.000 2.370 127 V HA 0.447 4.567 4.120 0.000 0.000 0.283 127 V C -1.261 174.519 176.094 -0.523 0.000 1.023 127 V CA -0.564 61.472 62.300 -0.441 0.000 0.857 127 V CB 0.422 32.095 31.823 -0.249 0.000 0.985 127 V HN 0.772 nan 8.190 nan 0.000 0.443 128 Y N 5.921 126.225 120.300 0.007 0.000 2.409 128 Y HA 0.544 5.094 4.550 0.000 0.000 0.343 128 Y C -2.259 173.661 175.900 0.033 0.000 0.973 128 Y CA -3.159 54.955 58.100 0.022 0.000 1.064 128 Y CB 2.162 40.639 38.460 0.029 0.000 1.207 128 Y HN 0.415 nan 8.280 nan 0.000 0.452 129 P HA 0.227 nan 4.420 nan 0.000 0.287 129 P C -0.934 176.456 177.300 0.149 0.000 1.281 129 P CA -0.059 63.138 63.100 0.160 0.000 0.781 129 P CB 1.171 32.960 31.700 0.148 0.000 0.903 130 L N 3.325 124.631 121.223 0.138 0.000 2.272 130 L HA 0.507 4.847 4.340 0.000 0.000 0.284 130 L C 0.792 177.678 176.870 0.027 0.000 1.045 130 L CA -0.682 54.211 54.840 0.088 0.000 0.842 130 L CB 0.997 43.112 42.059 0.093 0.000 1.224 130 L HN 0.372 nan 8.230 nan 0.000 0.430 131 A N 5.629 128.473 122.820 0.039 0.000 2.306 131 A HA 0.790 5.110 4.320 0.000 0.000 0.314 131 A C -2.374 175.225 177.584 0.025 0.000 1.164 131 A CA -1.448 50.608 52.037 0.031 0.000 0.822 131 A CB 0.444 19.525 19.000 0.135 0.000 1.130 131 A HN 0.393 nan 8.150 nan 0.000 0.496 132 P HA 0.300 nan 4.420 nan 0.000 0.272 132 P C -0.209 177.134 177.300 0.071 0.000 1.240 132 P CA -0.277 62.843 63.100 0.033 0.000 0.791 132 P CB 0.529 32.255 31.700 0.044 0.000 0.978 133 V N -0.856 119.089 119.914 0.051 0.000 2.743 133 V HA 0.159 4.279 4.120 0.000 0.000 0.301 133 V C 1.565 177.693 176.094 0.057 0.000 1.057 133 V CA -0.396 61.933 62.300 0.048 0.000 1.006 133 V CB 0.481 32.321 31.823 0.029 0.000 1.024 133 V HN 0.917 nan 8.190 nan 0.000 0.473 134 C N 2.008 121.339 119.300 0.051 0.000 2.409 134 C HA 0.057 4.517 4.460 0.000 0.000 0.288 134 C C 2.346 177.360 174.990 0.040 0.000 1.395 134 C CA 0.943 59.991 59.018 0.049 0.000 1.792 134 C CB -1.971 25.792 27.740 0.037 0.000 1.847 134 C HN 1.172 nan 8.230 nan 0.000 0.534 135 G N -0.449 108.370 108.800 0.033 0.000 2.623 135 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 135 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 135 G C 1.264 176.181 174.900 0.028 0.000 1.138 135 G CA 0.793 45.908 45.100 0.026 0.000 0.794 135 G HN 0.574 nan 8.290 nan 0.000 0.535 136 D N 0.136 120.556 120.400 0.034 0.000 2.367 136 D HA -0.001 4.639 4.640 0.000 0.000 0.207 136 D C 2.300 178.628 176.300 0.047 0.000 1.034 136 D CA 0.964 54.984 54.000 0.033 0.000 0.861 136 D CB 0.245 41.060 40.800 0.025 0.000 0.943 136 D HN 0.404 nan 8.370 nan 0.000 0.515 137 T N -1.508 113.085 114.554 0.064 0.000 3.235 137 T HA 0.012 4.362 4.350 0.000 0.000 0.251 137 T C 1.265 176.002 174.700 0.063 0.000 1.060 137 T CA 0.078 62.230 62.100 0.087 0.000 0.949 137 T CB -0.439 68.505 68.868 0.126 0.000 1.020 137 T HN -0.035 nan 8.240 nan 0.000 0.564 138 T N -1.538 113.042 114.554 0.044 0.000 3.244 138 T HA 0.544 4.894 4.350 0.000 0.000 0.254 138 T C 0.893 175.610 174.700 0.028 0.000 1.024 138 T CA -0.310 61.809 62.100 0.032 0.000 0.920 138 T CB 0.170 69.052 68.868 0.024 0.000 1.042 138 T HN 0.468 nan 8.240 nan 0.000 0.572 139 G N 0.826 109.646 108.800 0.034 0.000 3.108 139 G HA2 0.478 4.438 3.960 0.000 0.000 0.268 139 G HA3 0.478 4.438 3.960 0.000 0.000 0.268 139 G C 0.791 175.709 174.900 0.030 0.000 1.361 139 G CA -0.152 44.964 45.100 0.028 0.000 1.047 139 G HN 0.198 nan 8.290 nan 0.000 0.540 140 S N -1.401 114.313 115.700 0.024 0.000 2.461 140 S HA 0.189 4.659 4.470 0.000 0.000 0.228 140 S C 0.997 175.614 174.600 0.028 0.000 1.005 140 S CA 0.826 59.040 58.200 0.023 0.000 0.942 140 S CB -0.044 63.166 63.200 0.016 0.000 0.776 140 S HN 0.385 nan 8.310 nan 0.000 0.514 141 S N -0.131 115.585 115.700 0.028 0.000 2.634 141 S HA 0.781 5.252 4.470 0.000 0.000 0.296 141 S C -1.217 173.403 174.600 0.034 0.000 1.104 141 S CA -0.596 57.620 58.200 0.025 0.000 0.920 141 S CB 2.044 65.249 63.200 0.009 0.000 1.111 141 S HN 0.388 nan 8.310 nan 0.000 0.493 142 V N 1.568 121.497 119.914 0.024 0.000 2.808 142 V HA 0.660 4.780 4.120 0.000 0.000 0.308 142 V C -1.201 174.841 176.094 -0.087 0.000 1.099 142 V CA -0.163 62.145 62.300 0.013 0.000 0.920 142 V CB 2.097 33.997 31.823 0.129 0.000 1.014 142 V HN 0.903 nan 8.190 nan 0.000 0.425 143 T N 8.052 122.540 114.554 -0.110 0.000 2.794 143 T HA 0.658 5.008 4.350 0.000 0.000 0.280 143 T C -0.349 174.199 174.700 -0.254 0.000 0.987 143 T CA -0.223 61.780 62.100 -0.161 0.000 0.993 143 T CB 1.022 69.848 68.868 -0.070 0.000 0.939 143 T HN 0.573 nan 8.240 nan 0.000 0.449 144 L N 1.707 122.706 121.223 -0.373 0.000 2.304 144 L HA 0.938 5.278 4.340 0.000 0.000 0.268 144 L C 0.694 177.440 176.870 -0.207 0.000 1.010 144 L CA -0.988 53.603 54.840 -0.415 0.000 0.813 144 L CB 1.913 43.561 42.059 -0.685 0.000 1.315 144 L HN 0.780 nan 8.230 nan 0.000 0.445 145 G N -0.927 107.875 108.800 0.004 0.000 2.708 145 G HA2 0.555 4.515 3.960 0.000 0.000 0.289 145 G HA3 0.555 4.515 3.960 0.000 0.000 0.289 145 G C -2.235 172.912 174.900 0.411 0.000 1.416 145 G CA -0.351 44.893 45.100 0.240 0.000 0.829 145 G HN 0.619 nan 8.290 nan 0.000 0.480 146 c N 0.620 119.436 118.600 0.360 0.000 2.607 146 c HA 0.641 5.211 4.570 0.000 0.000 0.350 146 c C -1.168 173.004 174.090 0.136 0.000 1.101 146 c CA -0.720 55.718 56.329 0.182 0.000 1.282 146 c CB 0.238 42.712 42.510 -0.061 0.000 1.825 146 c HN 0.817 nan 8.230 nan 0.000 0.460 147 L N 7.235 128.541 121.223 0.140 0.000 2.262 147 L HA 0.685 5.025 4.340 0.000 0.000 0.288 147 L C -0.575 176.359 176.870 0.107 0.000 1.035 147 L CA 0.146 55.081 54.840 0.158 0.000 0.820 147 L CB 1.365 43.559 42.059 0.225 0.000 1.204 147 L HN 0.514 nan 8.230 nan 0.000 0.424 148 V N 6.014 125.976 119.914 0.082 0.000 2.304 148 V HA 0.393 4.513 4.120 0.000 0.000 0.269 148 V C 0.215 176.411 176.094 0.170 0.000 1.036 148 V CA -0.629 61.690 62.300 0.031 0.000 0.840 148 V CB 0.662 32.452 31.823 -0.054 0.000 1.036 148 V HN 0.732 nan 8.190 nan 0.000 0.466 149 K N 3.208 123.696 120.400 0.146 0.000 2.156 149 K HA 0.610 4.930 4.320 0.000 0.000 0.250 149 K C 0.886 177.596 176.600 0.183 0.000 0.955 149 K CA 0.053 56.455 56.287 0.192 0.000 0.855 149 K CB 1.536 34.172 32.500 0.227 0.000 1.101 149 K HN 0.856 nan 8.250 nan 0.000 0.434 150 G N 3.444 112.321 108.800 0.128 0.000 2.395 150 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 150 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 150 G C -0.590 174.377 174.900 0.111 0.000 0.953 150 G CA 1.216 46.359 45.100 0.071 0.000 1.207 150 G HN 0.620 nan 8.290 nan 0.000 0.503 151 Y N -1.826 118.500 120.300 0.043 0.000 2.534 151 Y HA 0.880 5.430 4.550 0.000 0.000 0.329 151 Y C -0.382 175.633 175.900 0.192 0.000 1.154 151 Y CA -3.223 54.851 58.100 -0.043 0.000 1.192 151 Y CB 1.459 39.697 38.460 -0.370 0.000 1.275 151 Y HN 0.369 nan 8.280 nan 0.000 0.491 152 F N 3.010 123.047 119.950 0.145 0.000 2.639 152 F HA 0.550 5.077 4.527 0.000 0.000 0.320 152 F C -2.992 173.047 175.800 0.397 0.000 1.128 152 F CA -1.969 56.176 58.000 0.241 0.000 1.037 152 F CB 2.188 41.276 39.000 0.145 0.000 1.288 152 F HN 0.459 nan 8.300 nan 0.000 0.463 153 P HA 0.239 nan 4.420 nan 0.000 0.317 153 P C -1.058 176.140 177.300 -0.169 0.000 1.307 153 P CA -0.238 62.304 63.100 -0.930 0.000 0.749 153 P CB 1.181 32.317 31.700 -0.940 0.000 1.377 154 E N -0.076 119.875 120.200 -0.415 0.000 2.349 154 E HA 0.331 4.681 4.350 0.000 0.000 0.262 154 E C -1.815 174.724 176.600 -0.101 0.000 1.088 154 E CA -1.578 54.679 56.400 -0.238 0.000 0.899 154 E CB 0.420 29.738 29.700 -0.638 0.000 1.044 154 E HN 0.377 nan 8.360 nan 0.000 0.420 155 P HA 0.329 nan 4.420 nan 0.000 0.321 155 P C -1.283 176.020 177.300 0.006 0.000 1.277 155 P CA -0.557 62.550 63.100 0.010 0.000 0.839 155 P CB 1.204 32.876 31.700 -0.047 0.000 1.352 156 V N -3.957 115.869 119.914 -0.146 0.000 3.046 156 V HA 0.889 5.009 4.120 0.000 0.000 0.316 156 V C -0.494 175.504 176.094 -0.160 0.000 1.104 156 V CA -0.776 61.379 62.300 -0.241 0.000 1.006 156 V CB 1.186 32.644 31.823 -0.609 0.000 1.058 156 V HN 0.762 nan 8.190 nan 0.000 0.440 157 T N 1.230 115.695 114.554 -0.148 0.000 2.833 157 T HA 0.698 5.048 4.350 0.000 0.000 0.297 157 T C -0.841 173.766 174.700 -0.154 0.000 1.015 157 T CA -0.315 61.711 62.100 -0.122 0.000 0.963 157 T CB 1.063 69.875 68.868 -0.093 0.000 0.955 157 T HN 1.028 nan 8.240 nan 0.000 0.449 158 L N 3.962 125.087 121.223 -0.164 0.000 2.329 158 L HA 0.837 5.177 4.340 0.000 0.000 0.279 158 L C -0.363 176.364 176.870 -0.238 0.000 1.014 158 L CA -0.251 54.448 54.840 -0.235 0.000 0.814 158 L CB 1.836 43.745 42.059 -0.251 0.000 1.257 158 L HN 1.069 nan 8.230 nan 0.000 0.424 159 T N -0.859 113.505 114.554 -0.317 0.000 2.841 159 T HA 0.531 4.881 4.350 0.000 0.000 0.296 159 T C -1.439 173.030 174.700 -0.384 0.000 1.166 159 T CA -0.671 61.288 62.100 -0.235 0.000 1.007 159 T CB 1.133 69.944 68.868 -0.096 0.000 1.253 159 T HN 0.551 nan 8.240 nan 0.000 0.511 160 W N 0.987 122.272 121.300 -0.025 0.000 2.532 160 W HA 0.557 5.217 4.660 0.000 0.000 0.321 160 W C 0.103 176.616 176.519 -0.011 0.000 1.037 160 W CA -0.361 56.972 57.345 -0.021 0.000 1.220 160 W CB 0.964 30.407 29.460 -0.030 0.000 1.361 160 W HN 0.811 nan 8.180 nan 0.000 0.468 161 N N 1.791 120.621 118.700 0.217 0.000 2.721 161 N HA -0.258 4.482 4.740 0.000 0.000 0.249 161 N C 0.312 175.870 175.510 0.079 0.000 1.072 161 N CA 1.758 54.890 53.050 0.137 0.000 0.710 161 N CB -1.623 36.951 38.487 0.145 0.000 0.993 161 N HN 0.522 nan 8.380 nan 0.000 0.547 162 S N -3.760 111.966 115.700 0.043 0.000 3.228 162 S HA -0.145 4.325 4.470 0.000 0.000 0.282 162 S C 1.278 175.890 174.600 0.020 0.000 1.286 162 S CA 1.698 59.906 58.200 0.013 0.000 1.066 162 S CB -1.496 61.712 63.200 0.013 0.000 1.277 162 S HN 1.695 nan 8.310 nan 0.000 0.661 163 G N -0.702 108.126 108.800 0.047 0.000 2.201 163 G HA2 -0.286 3.674 3.960 0.000 0.000 0.212 163 G HA3 -0.286 3.674 3.960 0.000 0.000 0.212 163 G C 0.788 175.721 174.900 0.055 0.000 0.994 163 G CA 0.655 45.782 45.100 0.047 0.000 0.644 163 G HN 0.850 nan 8.290 nan 0.000 0.508 164 S N -0.620 115.117 115.700 0.061 0.000 2.382 164 S HA 0.050 4.520 4.470 0.000 0.000 0.228 164 S C 0.964 175.599 174.600 0.059 0.000 1.027 164 S CA 1.238 59.470 58.200 0.053 0.000 0.991 164 S CB 0.016 63.250 63.200 0.056 0.000 0.823 164 S HN 0.657 nan 8.310 nan 0.000 0.469 165 L N 2.489 123.770 121.223 0.095 0.000 2.288 165 L HA 0.354 4.694 4.340 0.000 0.000 0.283 165 L C 0.812 177.733 176.870 0.086 0.000 1.072 165 L CA -0.149 54.739 54.840 0.081 0.000 0.862 165 L CB 0.372 42.497 42.059 0.111 0.000 1.245 165 L HN 0.126 nan 8.230 nan 0.000 0.432 166 S N 0.442 116.161 115.700 0.031 0.000 2.566 166 S HA 0.163 4.633 4.470 0.000 0.000 0.234 166 S C 0.732 175.313 174.600 -0.032 0.000 1.075 166 S CA 0.290 58.501 58.200 0.018 0.000 0.926 166 S CB -0.276 62.931 63.200 0.011 0.000 0.811 166 S HN 0.613 nan 8.310 nan 0.000 0.518 167 S N 1.002 116.671 115.700 -0.052 0.000 2.592 167 S HA 0.577 5.048 4.470 0.000 0.000 0.271 167 S C 1.109 175.628 174.600 -0.134 0.000 1.326 167 S CA -0.013 58.138 58.200 -0.083 0.000 1.024 167 S CB 0.441 63.605 63.200 -0.060 0.000 0.921 167 S HN 1.616 nan 8.310 nan 0.000 0.527 168 G N 0.205 108.901 108.800 -0.174 0.000 2.176 168 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 168 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 168 G C -0.170 174.531 174.900 -0.332 0.000 1.024 168 G CA 0.061 45.025 45.100 -0.226 0.000 0.755 168 G HN 1.097 nan 8.290 nan 0.000 0.507 169 V N -0.239 119.454 119.914 -0.369 0.000 2.581 169 V HA 0.698 4.818 4.120 0.000 0.000 0.303 169 V C -0.085 175.725 176.094 -0.473 0.000 1.041 169 V CA -0.882 61.232 62.300 -0.310 0.000 0.907 169 V CB 1.915 33.692 31.823 -0.076 0.000 0.994 169 V HN 0.416 nan 8.190 nan 0.000 0.442 170 H N 0.907 119.941 119.070 -0.061 0.000 2.970 170 H HA 0.447 5.003 4.556 0.000 0.000 0.315 170 H C -0.510 174.639 175.328 -0.298 0.000 0.992 170 H CA -0.355 55.530 56.048 -0.272 0.000 1.363 170 H CB 1.423 30.945 29.762 -0.400 0.000 1.532 170 H HN 0.604 nan 8.280 nan 0.000 0.514 171 T N 4.490 118.958 114.554 -0.143 0.000 2.753 171 T HA 0.230 4.581 4.350 0.000 0.000 0.297 171 T C -0.107 174.505 174.700 -0.147 0.000 0.981 171 T CA -0.553 61.536 62.100 -0.019 0.000 0.956 171 T CB -0.089 68.798 68.868 0.033 0.000 0.936 171 T HN 0.215 nan 8.240 nan 0.000 0.463 172 F N 3.786 123.807 119.950 0.118 0.000 2.389 172 F HA 0.370 4.897 4.527 0.000 0.000 0.337 172 F C -1.710 174.144 175.800 0.089 0.000 1.112 172 F CA -2.566 55.491 58.000 0.095 0.000 1.192 172 F CB -0.155 38.896 39.000 0.086 0.000 1.185 172 F HN 0.327 nan 8.300 nan 0.000 0.552 173 P HA 0.109 nan 4.420 nan 0.000 0.265 173 P C -0.848 176.573 177.300 0.202 0.000 1.193 173 P CA -0.127 63.075 63.100 0.171 0.000 0.765 173 P CB 0.432 32.215 31.700 0.139 0.000 0.823 174 A N 3.152 126.089 122.820 0.195 0.000 2.462 174 A HA 0.453 4.773 4.320 0.000 0.000 0.243 174 A C 0.234 177.977 177.584 0.265 0.000 1.076 174 A CA -0.042 52.147 52.037 0.253 0.000 0.773 174 A CB -0.188 18.979 19.000 0.278 0.000 1.010 174 A HN 0.478 nan 8.150 nan 0.000 0.493 175 V N 0.930 120.979 119.914 0.226 0.000 2.914 175 V HA 0.643 4.763 4.120 0.000 0.000 0.314 175 V C -0.442 175.652 176.094 -0.001 0.000 1.084 175 V CA -1.324 61.055 62.300 0.132 0.000 0.963 175 V CB 1.645 33.513 31.823 0.075 0.000 1.025 175 V HN 0.674 nan 8.190 nan 0.000 0.432 176 L N 3.695 124.834 121.223 -0.140 0.000 2.360 176 L HA 0.347 4.688 4.340 0.000 0.000 0.276 176 L C 1.387 178.156 176.870 -0.168 0.000 1.121 176 L CA 0.607 55.255 54.840 -0.319 0.000 0.845 176 L CB 1.073 42.942 42.059 -0.316 0.000 1.143 176 L HN 1.125 nan 8.230 nan 0.000 0.452 177 Q N 1.903 121.604 119.800 -0.166 0.000 2.373 177 Q HA 0.079 4.420 4.340 0.000 0.000 0.210 177 Q C 0.057 176.001 176.000 -0.092 0.000 0.913 177 Q CA 0.499 56.246 55.803 -0.092 0.000 0.911 177 Q CB 0.682 29.385 28.738 -0.059 0.000 1.040 177 Q HN 0.644 nan 8.270 nan 0.000 0.521 178 S N -0.249 115.375 115.700 -0.127 0.000 3.015 178 S HA 0.173 4.643 4.470 0.000 0.000 0.135 178 S C -1.033 173.481 174.600 -0.144 0.000 0.774 178 S CA -0.174 57.959 58.200 -0.111 0.000 0.845 178 S CB -0.414 62.739 63.200 -0.077 0.000 1.565 178 S HN 0.256 nan 8.310 nan 0.000 0.576 179 D N 0.118 120.408 120.400 -0.183 0.000 3.046 179 D HA -0.147 4.493 4.640 0.000 0.000 0.210 179 D C -0.120 176.037 176.300 -0.238 0.000 1.124 179 D CA 1.799 55.669 54.000 -0.218 0.000 0.986 179 D CB -1.183 39.491 40.800 -0.208 0.000 1.118 179 D HN 0.755 nan 8.370 nan 0.000 0.416 180 L N -0.512 120.570 121.223 -0.235 0.000 2.388 180 L HA 0.490 4.830 4.340 0.000 0.000 0.264 180 L C -0.224 176.428 176.870 -0.364 0.000 0.998 180 L CA -1.106 53.630 54.840 -0.174 0.000 0.817 180 L CB 1.507 43.519 42.059 -0.078 0.000 1.338 180 L HN -0.214 nan 8.230 nan 0.000 0.414 181 Y N 0.141 120.239 120.300 -0.336 0.000 2.320 181 Y HA 0.473 5.023 4.550 0.000 0.000 0.324 181 Y C 0.530 176.169 175.900 -0.436 0.000 1.190 181 Y CA -0.118 57.659 58.100 -0.538 0.000 1.215 181 Y CB 1.910 39.742 38.460 -1.047 0.000 1.221 181 Y HN 0.358 nan 8.280 nan 0.000 0.486 182 T N 4.622 119.194 114.554 0.031 0.000 2.916 182 T HA 0.648 4.998 4.350 0.000 0.000 0.298 182 T C -1.688 173.161 174.700 0.248 0.000 1.031 182 T CA -0.628 61.574 62.100 0.170 0.000 0.993 182 T CB 0.573 69.499 68.868 0.097 0.000 1.045 182 T HN 0.640 nan 8.240 nan 0.000 0.454 183 L N 3.706 125.108 121.223 0.299 0.000 2.376 183 L HA 0.947 5.287 4.340 0.000 0.000 0.258 183 L C -1.033 175.956 176.870 0.198 0.000 1.013 183 L CA -0.469 54.524 54.840 0.254 0.000 0.822 183 L CB 2.236 44.457 42.059 0.270 0.000 1.388 183 L HN 0.779 nan 8.230 nan 0.000 0.413 184 S N 1.293 117.131 115.700 0.231 0.000 2.546 184 S HA 0.758 5.228 4.470 0.000 0.000 0.274 184 S C -1.122 173.716 174.600 0.396 0.000 1.121 184 S CA -0.579 57.763 58.200 0.238 0.000 0.887 184 S CB 1.812 65.102 63.200 0.149 0.000 1.094 184 S HN 0.759 nan 8.310 nan 0.000 0.474 185 S N 1.013 116.935 115.700 0.369 0.000 2.548 185 S HA 0.861 5.331 4.470 0.000 0.000 0.286 185 S C -0.892 174.042 174.600 0.557 0.000 1.098 185 S CA -0.316 58.167 58.200 0.472 0.000 0.930 185 S CB 1.437 64.868 63.200 0.385 0.000 1.070 185 S HN 1.608 nan 8.310 nan 0.000 0.480 186 S N 1.927 117.913 115.700 0.477 0.000 2.536 186 S HA 0.799 5.269 4.470 0.000 0.000 0.287 186 S C -1.151 173.420 174.600 -0.049 0.000 1.101 186 S CA -0.729 57.617 58.200 0.245 0.000 0.950 186 S CB 1.444 64.821 63.200 0.296 0.000 1.056 186 S HN 0.950 nan 8.310 nan 0.000 0.481 187 V N 2.269 121.922 119.914 -0.436 0.000 2.638 187 V HA 0.746 4.866 4.120 0.000 0.000 0.306 187 V C -0.988 174.850 176.094 -0.427 0.000 1.052 187 V CA -0.082 61.838 62.300 -0.633 0.000 0.885 187 V CB 2.127 33.142 31.823 -1.346 0.000 0.999 187 V HN 1.136 nan 8.190 nan 0.000 0.424 188 T N 6.474 120.862 114.554 -0.278 0.000 2.779 188 T HA 0.724 5.074 4.350 0.000 0.000 0.280 188 T C -0.421 174.186 174.700 -0.156 0.000 0.987 188 T CA -0.302 61.691 62.100 -0.177 0.000 0.966 188 T CB 1.350 70.169 68.868 -0.082 0.000 0.933 188 T HN 1.116 nan 8.240 nan 0.000 0.442 189 V N 0.257 120.100 119.914 -0.118 0.000 3.167 189 V HA 0.750 4.870 4.120 0.000 0.000 0.310 189 V C 0.061 176.153 176.094 -0.004 0.000 1.207 189 V CA -1.114 61.149 62.300 -0.061 0.000 1.059 189 V CB 1.440 33.233 31.823 -0.050 0.000 1.079 189 V HN 0.726 nan 8.190 nan 0.000 0.446 190 T N 1.323 115.887 114.554 0.017 0.000 2.900 190 T HA 0.173 4.523 4.350 0.000 0.000 0.307 190 T C 1.383 176.125 174.700 0.071 0.000 1.065 190 T CA 0.597 62.717 62.100 0.033 0.000 1.105 190 T CB 1.084 69.968 68.868 0.026 0.000 0.979 190 T HN 0.911 nan 8.240 nan 0.000 0.544 191 S N 1.460 117.202 115.700 0.070 0.000 2.442 191 S HA -0.110 4.360 4.470 0.000 0.000 0.236 191 S C 2.289 176.932 174.600 0.072 0.000 1.007 191 S CA 1.082 59.340 58.200 0.096 0.000 0.965 191 S CB -0.248 62.991 63.200 0.066 0.000 0.773 191 S HN 0.881 nan 8.310 nan 0.000 0.504 192 S N 0.563 116.291 115.700 0.046 0.000 2.527 192 S HA 0.036 4.507 4.470 0.000 0.000 0.222 192 S C 1.554 176.175 174.600 0.034 0.000 0.985 192 S CA 0.614 58.828 58.200 0.024 0.000 0.921 192 S CB -0.435 62.774 63.200 0.015 0.000 0.772 192 S HN 0.367 nan 8.310 nan 0.000 0.529 193 T N 0.379 114.975 114.554 0.070 0.000 2.894 193 T HA 0.129 4.479 4.350 0.000 0.000 0.258 193 T C -0.122 174.672 174.700 0.157 0.000 1.043 193 T CA 0.733 62.888 62.100 0.092 0.000 1.141 193 T CB -0.106 68.816 68.868 0.090 0.000 0.873 193 T HN 0.711 nan 8.240 nan 0.000 0.449 194 W N 2.222 123.510 121.300 -0.020 0.000 2.915 194 W HA 0.426 5.087 4.660 0.000 0.000 0.337 194 W C -2.464 174.050 176.519 -0.009 0.000 1.102 194 W CA -2.243 55.094 57.345 -0.014 0.000 1.224 194 W CB 1.608 31.053 29.460 -0.026 0.000 1.416 194 W HN -0.227 nan 8.180 nan 0.000 0.503 195 P HA -0.044 nan 4.420 nan 0.000 0.245 195 P C 0.965 177.970 177.300 -0.490 0.000 1.212 195 P CA 0.856 63.124 63.100 -1.386 0.000 0.774 195 P CB 0.340 31.167 31.700 -1.455 0.000 0.999 196 S N -0.254 115.285 115.700 -0.268 0.000 2.392 196 S HA -0.182 4.288 4.470 0.000 0.000 0.232 196 S C 0.974 175.536 174.600 -0.063 0.000 1.041 196 S CA 1.304 59.429 58.200 -0.125 0.000 1.026 196 S CB -0.477 62.683 63.200 -0.066 0.000 0.845 196 S HN 0.442 nan 8.310 nan 0.000 0.465 197 Q N 0.299 120.093 119.800 -0.011 0.000 2.365 197 Q HA 0.510 4.850 4.340 0.000 0.000 0.269 197 Q C -0.640 175.434 176.000 0.122 0.000 1.061 197 Q CA -0.356 55.477 55.803 0.049 0.000 0.816 197 Q CB 1.920 30.698 28.738 0.066 0.000 1.325 197 Q HN 0.130 nan 8.270 nan 0.000 0.446 198 S N 1.833 117.603 115.700 0.116 0.000 2.537 198 S HA 0.248 4.718 4.470 0.000 0.000 0.286 198 S C -0.430 174.306 174.600 0.227 0.000 1.299 198 S CA 0.003 58.305 58.200 0.170 0.000 1.067 198 S CB -0.006 63.263 63.200 0.114 0.000 0.864 198 S HN 0.447 nan 8.310 nan 0.000 0.494 199 I N 4.511 125.264 120.570 0.305 0.000 2.497 199 I HA 0.266 4.436 4.170 0.000 0.000 0.284 199 I C -0.417 175.877 176.117 0.294 0.000 1.060 199 I CA -0.387 61.072 61.300 0.265 0.000 1.071 199 I CB 2.262 40.352 38.000 0.150 0.000 1.216 199 I HN 0.496 nan 8.210 nan 0.000 0.442 200 T N 4.155 118.883 114.554 0.289 0.000 2.863 200 T HA 0.250 4.600 4.350 0.000 0.000 0.285 200 T C -0.803 173.984 174.700 0.146 0.000 1.009 200 T CA -0.400 61.827 62.100 0.212 0.000 0.989 200 T CB 1.925 70.860 68.868 0.111 0.000 1.004 200 T HN 0.604 nan 8.240 nan 0.000 0.455 201 c N 4.854 123.402 118.600 -0.086 0.000 2.285 201 c HA 0.497 5.067 4.570 0.000 0.000 0.335 201 c C -0.330 173.559 174.090 -0.334 0.000 1.267 201 c CA -0.871 55.121 56.329 -0.562 0.000 1.762 201 c CB -1.218 40.883 42.510 -0.682 0.000 2.365 201 c HN 0.767 nan 8.230 nan 0.000 0.527 202 N N 5.336 123.827 118.700 -0.347 0.000 2.444 202 N HA 0.455 5.195 4.740 0.000 0.000 0.262 202 N C -1.113 174.253 175.510 -0.239 0.000 0.974 202 N CA -0.239 52.682 53.050 -0.216 0.000 0.933 202 N CB 1.912 40.312 38.487 -0.145 0.000 1.137 202 N HN 0.490 nan 8.380 nan 0.000 0.498 203 V N 0.892 120.687 119.914 -0.199 0.000 2.487 203 V HA 0.744 4.864 4.120 0.000 0.000 0.298 203 V C -0.106 175.901 176.094 -0.144 0.000 1.028 203 V CA -0.886 61.295 62.300 -0.197 0.000 0.860 203 V CB 1.478 33.168 31.823 -0.221 0.000 0.991 203 V HN 0.756 nan 8.190 nan 0.000 0.427 204 A N 2.758 125.498 122.820 -0.133 0.000 2.374 204 A HA 0.830 5.150 4.320 0.000 0.000 0.317 204 A C -1.014 176.537 177.584 -0.056 0.000 1.094 204 A CA -0.493 51.492 52.037 -0.086 0.000 0.765 204 A CB 1.201 20.153 19.000 -0.080 0.000 1.268 204 A HN 1.050 nan 8.150 nan 0.000 0.438 205 H N 3.440 122.422 119.070 -0.147 0.000 2.761 205 H HA 0.369 4.925 4.556 0.000 0.000 0.263 205 H C -2.184 173.093 175.328 -0.085 0.000 1.292 205 H CA -1.826 54.134 56.048 -0.147 0.000 1.540 205 H CB 1.281 30.956 29.762 -0.144 0.000 1.569 205 H HN 0.335 nan 8.280 nan 0.000 0.510 206 P HA -0.283 nan 4.420 nan 0.000 0.218 206 P C 1.330 178.439 177.300 -0.318 0.000 1.154 206 P CA 2.103 65.065 63.100 -0.230 0.000 0.872 206 P CB 0.162 31.766 31.700 -0.160 0.000 0.790 207 A N 0.466 122.958 122.820 -0.547 0.000 1.978 207 A HA -0.153 4.167 4.320 0.000 0.000 0.220 207 A C 2.174 179.585 177.584 -0.287 0.000 1.170 207 A CA 2.388 54.175 52.037 -0.417 0.000 0.636 207 A CB -1.264 17.481 19.000 -0.426 0.000 0.810 207 A HN 0.453 nan 8.150 nan 0.000 0.448 208 S N -2.191 113.298 115.700 -0.352 0.000 2.593 208 S HA 0.322 4.792 4.470 0.000 0.000 0.236 208 S C 0.436 175.017 174.600 -0.032 0.000 0.991 208 S CA 0.667 58.841 58.200 -0.043 0.000 0.963 208 S CB -0.318 63.005 63.200 0.206 0.000 0.865 208 S HN 0.807 nan 8.310 nan 0.000 0.488 209 S N 0.684 116.331 115.700 -0.088 0.000 3.614 209 S HA -0.139 4.331 4.470 0.000 0.000 0.360 209 S C 0.158 174.743 174.600 -0.026 0.000 1.023 209 S CA 0.956 59.123 58.200 -0.054 0.000 1.114 209 S CB -2.376 60.804 63.200 -0.033 0.000 0.907 209 S HN 0.743 nan 8.310 nan 0.000 0.470 210 T N 1.557 116.103 114.554 -0.014 0.000 2.867 210 T HA 0.610 4.960 4.350 0.000 0.000 0.282 210 T C -0.044 174.644 174.700 -0.020 0.000 1.000 210 T CA -0.345 61.760 62.100 0.008 0.000 1.042 210 T CB 1.464 70.372 68.868 0.066 0.000 0.973 210 T HN 0.324 nan 8.240 nan 0.000 0.465 211 Q N 2.861 122.641 119.800 -0.032 0.000 3.345 211 Q HA 0.430 4.770 4.340 0.000 0.000 0.204 211 Q C -1.315 174.654 176.000 -0.052 0.000 0.847 211 Q CA -0.589 55.185 55.803 -0.048 0.000 0.780 211 Q CB 0.387 29.100 28.738 -0.043 0.000 1.426 211 Q HN 0.572 nan 8.270 nan 0.000 0.460 212 V N -0.324 119.548 119.914 -0.070 0.000 2.881 212 V HA 0.914 5.035 4.120 0.000 0.000 0.316 212 V C -0.876 175.167 176.094 -0.084 0.000 1.070 212 V CA -0.466 61.792 62.300 -0.071 0.000 0.976 212 V CB 2.277 34.050 31.823 -0.084 0.000 1.038 212 V HN 0.521 nan 8.190 nan 0.000 0.446 213 D N 2.286 122.648 120.400 -0.064 0.000 2.646 213 D HA 0.592 5.232 4.640 0.000 0.000 0.245 213 D C -0.835 175.441 176.300 -0.039 0.000 1.099 213 D CA -0.373 53.592 54.000 -0.059 0.000 0.849 213 D CB 1.988 42.769 40.800 -0.031 0.000 1.448 213 D HN 0.533 nan 8.370 nan 0.000 0.489 214 K N 1.593 121.969 120.400 -0.041 0.000 2.579 214 K HA 0.254 4.574 4.320 0.000 0.000 0.250 214 K C -0.501 176.134 176.600 0.058 0.000 0.952 214 K CA -0.594 55.695 56.287 0.004 0.000 0.857 214 K CB 2.537 35.028 32.500 -0.014 0.000 1.123 214 K HN 0.296 nan 8.250 nan 0.000 0.433 215 K N 3.398 123.854 120.400 0.093 0.000 2.258 215 K HA 0.249 4.569 4.320 0.000 0.000 0.284 215 K C -0.239 176.475 176.600 0.190 0.000 1.051 215 K CA -0.666 55.712 56.287 0.151 0.000 0.923 215 K CB 0.519 33.102 32.500 0.138 0.000 1.046 215 K HN 0.293 nan 8.250 nan 0.000 0.474 216 I N 4.810 125.527 120.570 0.244 0.000 2.436 216 I HA 0.052 4.222 4.170 0.000 0.000 0.289 216 I C 0.189 176.560 176.117 0.423 0.000 1.083 216 I CA 0.344 61.792 61.300 0.246 0.000 1.372 216 I CB 0.726 38.770 38.000 0.072 0.000 1.408 216 I HN 0.486 nan 8.210 nan 0.000 0.516 217 E N 7.936 128.341 120.200 0.341 0.000 2.191 217 E HA 0.467 4.817 4.350 0.000 0.000 0.274 217 E C -2.260 174.572 176.600 0.386 0.000 0.948 217 E CA -2.239 54.361 56.400 0.334 0.000 0.802 217 E CB 0.946 30.754 29.700 0.180 0.000 1.137 217 E HN 0.229 nan 8.360 nan 0.000 0.397 218 P HA 0.074 nan 4.420 nan 0.000 0.267 218 P C 0.209 177.613 177.300 0.173 0.000 1.200 218 P CA 0.121 63.388 63.100 0.278 0.000 0.772 218 P CB 0.823 32.504 31.700 -0.032 0.000 0.855 219 R N 0.959 121.555 120.500 0.161 0.000 2.811 219 R HA 0.608 4.948 4.340 0.000 0.000 0.237 219 R C 0.293 176.632 176.300 0.065 0.000 1.231 219 R CA 0.141 56.302 56.100 0.102 0.000 1.070 219 R CB -0.490 29.864 30.300 0.091 0.000 1.126 219 R HN 0.780 nan 8.270 nan 0.000 0.540 220 G N 1.093 109.922 108.800 0.049 0.000 2.785 220 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 220 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 220 G C -2.197 172.718 174.900 0.026 0.000 1.155 220 G CA -1.123 43.996 45.100 0.032 0.000 0.760 220 G HN 0.448 nan 8.290 nan 0.000 0.624 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.110 63.100 0.016 0.000 0.800 221 P CB 0.000 31.707 31.700 0.012 0.000 0.726