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 2q25_1_C DATA FIRST_RESID 55 DATA SEQUENCE ALTRLSQPGL AFLKcAFAPP NFNTDPGKGI PDRFEGKVVS RKDVLNQSIS DATA SEQUENCE FTAGQDTFIL IAPTPGVAYW SASVPAGTFP TSATTFNPVN YPGFTSMFGT DATA SEQUENCE TSTSRSDQVS SFRYASMNVG IYPTSNLMQF AGSITVWKCP VKLSTVQFPV DATA SEQUENCE ATDPATSSLV HTLVGLDGVL AVGPDNFSES FIKGVFSQSA CNEPDFEFND DATA SEQUENCE ILEGIQTLPP ANVSLGSTGQ PFTMDSGAEA TSGVVGWGNM DTIVIRVSAP DATA SEQUENCE EGAVNSAILK AWScIEYRPN PNAMLYQFGH DSPPLDEVAL QEYRTVARSL DATA SEQUENCE PVAVIAAQNA SMWERVKSII KSSLAAA 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.579 177.584 -0.008 0.000 1.274 55 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 55 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 56 L N 2.753 123.971 121.223 -0.009 0.000 2.919 56 L HA 0.167 4.507 4.340 -0.000 0.000 0.242 56 L C 1.273 178.159 176.870 0.026 0.000 1.366 56 L CA 1.090 55.935 54.840 0.009 0.000 1.212 56 L CB -0.540 41.522 42.059 0.004 0.000 1.604 56 L HN 0.675 nan 8.230 nan 0.000 0.433 57 T N -6.467 108.098 114.554 0.018 0.000 3.041 57 T HA 0.108 4.458 4.350 -0.000 0.000 0.276 57 T C 1.778 176.488 174.700 0.017 0.000 0.948 57 T CA -0.500 61.611 62.100 0.018 0.000 0.885 57 T CB 0.224 69.098 68.868 0.011 0.000 1.175 57 T HN 0.038 nan 8.240 nan 0.000 0.529 58 R N 1.304 121.814 120.500 0.017 0.000 2.115 58 R HA 0.207 4.547 4.340 -0.000 0.000 0.230 58 R C 0.666 176.979 176.300 0.022 0.000 1.111 58 R CA 0.503 56.613 56.100 0.016 0.000 0.976 58 R CB -0.814 29.495 30.300 0.015 0.000 0.870 58 R HN 0.553 nan 8.270 nan 0.000 0.445 59 L N -0.762 120.482 121.223 0.034 0.000 2.325 59 L HA 0.434 4.774 4.340 -0.000 0.000 0.279 59 L C 0.526 177.420 176.870 0.040 0.000 1.054 59 L CA -1.003 53.864 54.840 0.044 0.000 0.804 59 L CB 1.083 43.186 42.059 0.073 0.000 1.200 59 L HN -0.077 nan 8.230 nan 0.000 0.436 60 S N 0.766 116.483 115.700 0.029 0.000 2.589 60 S HA 0.122 4.592 4.470 -0.000 0.000 0.265 60 S C 0.959 175.577 174.600 0.029 0.000 1.342 60 S CA 0.195 58.406 58.200 0.017 0.000 1.005 60 S CB 0.766 63.965 63.200 -0.002 0.000 0.909 60 S HN 0.821 nan 8.310 nan 0.000 0.555 61 Q N 1.856 121.665 119.800 0.016 0.000 1.985 61 Q HA -0.024 4.316 4.340 -0.000 0.000 0.207 61 Q C -0.918 175.095 176.000 0.021 0.000 0.996 61 Q CA 2.677 58.490 55.803 0.017 0.000 0.851 61 Q CB -1.705 27.032 28.738 -0.001 0.000 0.921 61 Q HN 0.722 nan 8.270 nan 0.000 0.418 62 P HA -0.136 nan 4.420 nan 0.000 0.216 62 P C 1.104 178.438 177.300 0.057 0.000 1.153 62 P CA 2.009 65.112 63.100 0.006 0.000 0.858 62 P CB -0.516 31.168 31.700 -0.028 0.000 0.789 63 G N -0.034 108.795 108.800 0.048 0.000 2.491 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 63 G C 1.510 176.533 174.900 0.205 0.000 1.180 63 G CA 0.914 46.076 45.100 0.104 0.000 0.774 63 G HN 0.240 nan 8.290 nan 0.000 0.562 64 L N 1.239 122.553 121.223 0.152 0.000 1.994 64 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 64 L C 3.230 180.174 176.870 0.124 0.000 1.071 64 L CA 2.300 57.251 54.840 0.185 0.000 0.745 64 L CB -0.762 41.391 42.059 0.155 0.000 0.892 64 L HN 0.280 nan 8.230 nan 0.000 0.431 65 A N -0.478 122.375 122.820 0.055 0.000 1.881 65 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 65 A C 2.303 179.878 177.584 -0.016 0.000 1.215 65 A CA 2.441 54.462 52.037 -0.026 0.000 0.648 65 A CB -1.552 17.441 19.000 -0.012 0.000 0.832 65 A HN 0.600 nan 8.150 nan 0.000 0.455 66 F N 0.332 120.252 119.950 -0.049 0.000 2.087 66 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 66 F C 1.887 177.704 175.800 0.028 0.000 1.100 66 F CA 1.931 59.906 58.000 -0.041 0.000 1.226 66 F CB -0.225 38.736 39.000 -0.065 0.000 0.983 66 F HN 0.142 nan 8.300 nan 0.000 0.479 67 L N 0.419 121.686 121.223 0.074 0.000 2.093 67 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 67 L C 2.370 179.260 176.870 0.033 0.000 1.085 67 L CA 1.665 56.611 54.840 0.176 0.000 0.755 67 L CB -1.482 40.859 42.059 0.469 0.000 0.904 67 L HN 0.240 nan 8.230 nan 0.000 0.435 68 K N -1.194 119.062 120.400 -0.240 0.000 1.984 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 68 K C 2.213 178.544 176.600 -0.447 0.000 1.046 68 K CA 1.554 57.461 56.287 -0.634 0.000 0.934 68 K CB -0.473 31.494 32.500 -0.888 0.000 0.717 68 K HN 0.274 nan 8.250 nan 0.000 0.438 69 c N 0.859 119.240 118.600 -0.366 0.000 2.398 69 c HA -0.202 4.368 4.570 -0.000 0.000 0.282 69 c C 2.724 176.617 174.090 -0.327 0.000 1.275 69 c CA 1.136 57.285 56.329 -0.300 0.000 1.797 69 c CB -0.908 41.478 42.510 -0.205 0.000 1.991 69 c HN 0.545 nan 8.230 nan 0.000 0.505 70 A N -1.190 121.336 122.820 -0.489 0.000 1.874 70 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 70 A C 1.583 178.737 177.584 -0.717 0.000 1.189 70 A CA 1.432 53.035 52.037 -0.724 0.000 0.615 70 A CB -0.532 17.739 19.000 -1.215 0.000 0.830 70 A HN 0.570 nan 8.150 nan 0.000 0.443 71 F N -0.777 119.139 119.950 -0.057 0.000 2.724 71 F HA 0.535 5.062 4.527 -0.000 0.000 0.306 71 F C 1.064 176.884 175.800 0.033 0.000 1.100 71 F CA -0.211 57.810 58.000 0.035 0.000 1.255 71 F CB 0.117 39.161 39.000 0.074 0.000 1.072 71 F HN 0.151 nan 8.300 nan 0.000 0.589 72 A N 1.616 124.419 122.820 -0.028 0.000 2.301 72 A HA 0.612 4.932 4.320 -0.000 0.000 0.312 72 A C -2.513 174.887 177.584 -0.306 0.000 1.182 72 A CA -1.701 50.198 52.037 -0.229 0.000 0.826 72 A CB -0.094 18.501 19.000 -0.675 0.000 1.134 72 A HN -0.128 nan 8.150 nan 0.000 0.501 73 P HA 0.259 nan 4.420 nan 0.000 0.271 73 P C -2.445 174.509 177.300 -0.576 0.000 1.380 73 P CA -1.319 61.415 63.100 -0.610 0.000 0.992 73 P CB 0.053 31.617 31.700 -0.227 0.000 1.230 74 P HA -0.056 nan 4.420 nan 0.000 0.251 74 P C 0.960 178.186 177.300 -0.123 0.000 1.624 74 P CA 0.576 63.420 63.100 -0.426 0.000 0.907 74 P CB -0.733 30.721 31.700 -0.410 0.000 1.867 75 N N 0.160 118.854 118.700 -0.009 0.000 2.333 75 N HA -0.055 4.685 4.740 -0.000 0.000 0.178 75 N C 0.547 176.075 175.510 0.030 0.000 1.018 75 N CA 0.321 53.420 53.050 0.082 0.000 0.882 75 N CB -0.115 38.383 38.487 0.019 0.000 0.984 75 N HN 0.039 nan 8.380 nan 0.000 0.434 76 F N 1.997 121.872 119.950 -0.126 0.000 2.587 76 F HA 0.066 4.593 4.527 -0.000 0.000 0.327 76 F C 1.624 177.374 175.800 -0.082 0.000 1.232 76 F CA -0.075 57.859 58.000 -0.109 0.000 1.353 76 F CB 0.057 38.959 39.000 -0.163 0.000 1.156 76 F HN -0.009 nan 8.300 nan 0.000 0.599 77 N N 0.495 119.262 118.700 0.112 0.000 2.542 77 N HA -0.046 4.694 4.740 -0.000 0.000 0.234 77 N C -0.060 175.470 175.510 0.032 0.000 1.257 77 N CA 0.284 53.364 53.050 0.050 0.000 0.883 77 N CB -1.096 37.407 38.487 0.027 0.000 1.197 77 N HN 0.636 nan 8.380 nan 0.000 0.488 78 T N -0.675 113.898 114.554 0.030 0.000 2.777 78 T HA -0.116 4.234 4.350 -0.000 0.000 0.273 78 T C -0.032 174.640 174.700 -0.047 0.000 1.016 78 T CA -0.503 61.569 62.100 -0.047 0.000 1.156 78 T CB -0.163 68.639 68.868 -0.111 0.000 1.019 78 T HN 0.245 nan 8.240 nan 0.000 0.503 79 D N 4.138 124.497 120.400 -0.069 0.000 2.425 79 D HA 0.266 4.906 4.640 -0.000 0.000 0.247 79 D C -1.614 174.649 176.300 -0.061 0.000 1.147 79 D CA -1.846 52.118 54.000 -0.061 0.000 0.879 79 D CB 0.261 41.019 40.800 -0.069 0.000 1.179 79 D HN 0.270 nan 8.370 nan 0.000 0.456 80 P HA 0.042 nan 4.420 nan 0.000 0.234 80 P C 0.389 177.680 177.300 -0.015 0.000 1.162 80 P CA 0.952 64.039 63.100 -0.022 0.000 0.759 80 P CB -0.081 31.615 31.700 -0.006 0.000 0.813 81 G N 0.500 109.277 108.800 -0.039 0.000 3.137 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 81 G C 0.504 175.386 174.900 -0.030 0.000 0.988 81 G CA -0.476 44.609 45.100 -0.024 0.000 0.789 81 G HN 0.130 nan 8.290 nan 0.000 0.544 82 K N 0.921 121.273 120.400 -0.079 0.000 2.360 82 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 82 K C 1.956 178.595 176.600 0.065 0.000 1.046 82 K CA 1.994 58.172 56.287 -0.181 0.000 0.940 82 K CB -0.156 32.216 32.500 -0.214 0.000 0.748 82 K HN 1.823 nan 8.250 nan 0.000 0.465 83 G N 0.321 109.172 108.800 0.085 0.000 2.204 83 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.153 83 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.153 83 G C -1.195 173.758 174.900 0.088 0.000 1.295 83 G CA -0.727 44.456 45.100 0.137 0.000 1.257 83 G HN 0.057 nan 8.290 nan 0.000 0.495 84 I N 3.331 123.878 120.570 -0.038 0.000 2.355 84 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 84 I C -1.609 174.245 176.117 -0.438 0.000 0.999 84 I CA -2.024 59.053 61.300 -0.373 0.000 1.163 84 I CB 2.449 40.164 38.000 -0.475 0.000 1.316 84 I HN 0.274 nan 8.210 nan 0.000 0.454 85 P HA -0.046 nan 4.420 nan 0.000 0.285 85 P C -0.704 176.356 177.300 -0.401 0.000 1.521 85 P CA 0.211 63.054 63.100 -0.428 0.000 0.792 85 P CB -0.510 30.932 31.700 -0.430 0.000 1.613 86 D N -1.290 118.875 120.400 -0.391 0.000 2.326 86 D HA 0.135 4.775 4.640 -0.000 0.000 0.251 86 D C 1.370 177.595 176.300 -0.124 0.000 1.023 86 D CA -0.884 52.955 54.000 -0.269 0.000 0.966 86 D CB 1.220 41.843 40.800 -0.295 0.000 1.156 86 D HN -0.268 nan 8.370 nan 0.000 0.494 87 R N -0.361 120.098 120.500 -0.068 0.000 2.279 87 R HA -0.243 4.097 4.340 -0.000 0.000 0.264 87 R C 0.782 177.095 176.300 0.020 0.000 1.138 87 R CA 1.054 57.144 56.100 -0.017 0.000 0.981 87 R CB -1.098 29.209 30.300 0.011 0.000 0.909 87 R HN 0.572 nan 8.270 nan 0.000 0.462 88 F N 1.878 121.768 119.950 -0.101 0.000 2.538 88 F HA -0.004 4.523 4.527 -0.000 0.000 0.371 88 F C 0.367 176.142 175.800 -0.043 0.000 1.087 88 F CA 0.195 58.155 58.000 -0.067 0.000 1.250 88 F CB 0.523 39.458 39.000 -0.108 0.000 1.110 88 F HN -0.057 nan 8.300 nan 0.000 0.570 89 E N 4.234 123.885 120.200 -0.915 0.000 4.017 89 E HA 0.243 4.593 4.350 -0.000 0.000 0.205 89 E C 0.240 176.341 176.600 -0.832 0.000 1.054 89 E CA -0.422 55.541 56.400 -0.727 0.000 1.398 89 E CB 0.526 30.036 29.700 -0.317 0.000 1.164 89 E HN 0.813 nan 8.360 nan 0.000 0.445 90 G N 0.674 108.548 108.800 -1.544 0.000 2.531 90 G HA2 0.282 4.242 3.960 -0.000 0.000 0.313 90 G HA3 0.282 4.242 3.960 -0.000 0.000 0.313 90 G C -0.458 174.327 174.900 -0.192 0.000 1.238 90 G CA -0.580 44.205 45.100 -0.526 0.000 0.994 90 G HN 0.021 nan 8.290 nan 0.000 0.493 91 K N -0.669 119.702 120.400 -0.050 0.000 2.368 91 K HA 0.390 4.710 4.320 -0.000 0.000 0.282 91 K C -0.197 176.355 176.600 -0.080 0.000 1.035 91 K CA -0.112 56.103 56.287 -0.120 0.000 0.973 91 K CB 0.712 33.108 32.500 -0.174 0.000 0.957 91 K HN 0.482 nan 8.250 nan 0.000 0.474 92 V N 1.741 121.536 119.914 -0.198 0.000 3.147 92 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 92 V C -1.687 174.213 176.094 -0.324 0.000 1.209 92 V CA -0.919 61.307 62.300 -0.124 0.000 1.023 92 V CB 1.966 33.836 31.823 0.078 0.000 1.059 92 V HN 0.482 nan 8.190 nan 0.000 0.435 93 V N 3.291 123.127 119.914 -0.130 0.000 2.540 93 V HA 0.908 5.028 4.120 -0.000 0.000 0.302 93 V C -0.192 175.958 176.094 0.093 0.000 1.035 93 V CA 0.515 62.766 62.300 -0.082 0.000 0.873 93 V CB 2.087 33.911 31.823 0.002 0.000 0.992 93 V HN 1.668 nan 8.190 nan 0.000 0.428 94 S N 6.419 122.214 115.700 0.159 0.000 2.449 94 S HA 0.667 5.137 4.470 -0.000 0.000 0.310 94 S C -0.420 174.279 174.600 0.165 0.000 1.096 94 S CA -0.792 57.521 58.200 0.188 0.000 1.095 94 S CB 1.422 64.745 63.200 0.205 0.000 1.007 94 S HN 1.025 nan 8.310 nan 0.000 0.474 95 R N 1.010 121.620 120.500 0.184 0.000 2.486 95 R HA 0.469 4.809 4.340 -0.000 0.000 0.286 95 R C -0.889 175.450 176.300 0.065 0.000 0.999 95 R CA -0.699 55.483 56.100 0.136 0.000 0.993 95 R CB 0.681 31.130 30.300 0.248 0.000 1.084 95 R HN 0.515 nan 8.270 nan 0.000 0.487 96 K N 2.986 123.402 120.400 0.026 0.000 2.473 96 K HA 0.212 4.532 4.320 -0.000 0.000 0.246 96 K C -1.481 175.094 176.600 -0.041 0.000 1.011 96 K CA -0.479 55.814 56.287 0.011 0.000 0.984 96 K CB 0.782 33.298 32.500 0.028 0.000 1.250 96 K HN 0.466 nan 8.250 nan 0.000 0.454 97 D N 2.509 122.812 120.400 -0.161 0.000 2.264 97 D HA 0.276 4.916 4.640 -0.000 0.000 0.250 97 D C -0.724 175.306 176.300 -0.449 0.000 1.113 97 D CA -0.009 53.729 54.000 -0.437 0.000 0.871 97 D CB 1.421 41.674 40.800 -0.911 0.000 1.167 97 D HN 0.367 nan 8.370 nan 0.000 0.447 98 V N 1.127 120.909 119.914 -0.221 0.000 2.891 98 V HA 0.639 4.759 4.120 -0.000 0.000 0.304 98 V C -1.727 174.467 176.094 0.165 0.000 1.171 98 V CA -0.968 61.326 62.300 -0.010 0.000 0.943 98 V CB 1.918 33.776 31.823 0.058 0.000 1.037 98 V HN 0.288 nan 8.190 nan 0.000 0.427 99 L N 3.666 124.993 121.223 0.173 0.000 2.362 99 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 99 L C -0.518 176.315 176.870 -0.062 0.000 1.002 99 L CA -0.232 54.657 54.840 0.082 0.000 0.818 99 L CB 1.982 44.038 42.059 -0.004 0.000 1.298 99 L HN 0.985 nan 8.230 nan 0.000 0.420 100 N N 2.643 121.326 118.700 -0.028 0.000 2.762 100 N HA 0.311 5.051 4.740 -0.000 0.000 0.252 100 N C -1.345 174.156 175.510 -0.015 0.000 1.269 100 N CA -0.472 52.556 53.050 -0.037 0.000 0.799 100 N CB 0.529 39.003 38.487 -0.023 0.000 1.173 100 N HN 0.627 nan 8.380 nan 0.000 0.516 101 Q N 1.567 121.363 119.800 -0.006 0.000 2.241 101 Q HA 0.369 4.709 4.340 -0.000 0.000 0.254 101 Q C -0.373 175.633 176.000 0.010 0.000 0.917 101 Q CA -0.535 55.275 55.803 0.012 0.000 0.919 101 Q CB 1.306 30.083 28.738 0.066 0.000 1.237 101 Q HN 0.594 nan 8.270 nan 0.000 0.434 102 S N 3.611 119.313 115.700 0.003 0.000 2.645 102 S HA 0.721 5.190 4.470 -0.000 0.000 0.266 102 S C -0.165 174.420 174.600 -0.025 0.000 1.258 102 S CA -0.696 57.508 58.200 0.006 0.000 0.990 102 S CB 0.691 63.893 63.200 0.004 0.000 0.967 102 S HN 0.773 nan 8.310 nan 0.000 0.556 103 I N 0.631 121.173 120.570 -0.046 0.000 2.750 103 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 103 I C -1.620 174.369 176.117 -0.213 0.000 1.464 103 I CA -0.196 60.994 61.300 -0.183 0.000 1.093 103 I CB 1.507 39.336 38.000 -0.286 0.000 1.417 103 I HN 0.738 nan 8.210 nan 0.000 0.424 104 S N 7.502 123.080 115.700 -0.205 0.000 2.422 104 S HA 0.544 5.014 4.470 -0.000 0.000 0.308 104 S C -0.642 173.843 174.600 -0.191 0.000 1.097 104 S CA -0.378 57.767 58.200 -0.092 0.000 1.099 104 S CB 0.464 63.648 63.200 -0.027 0.000 0.976 104 S HN 0.386 nan 8.310 nan 0.000 0.471 105 F N 2.434 122.391 119.950 0.012 0.000 2.445 105 F HA 0.199 4.726 4.527 -0.000 0.000 0.359 105 F C 1.438 177.210 175.800 -0.046 0.000 1.101 105 F CA -0.616 57.370 58.000 -0.023 0.000 1.177 105 F CB 0.212 39.169 39.000 -0.071 0.000 1.110 105 F HN 0.377 nan 8.300 nan 0.000 0.522 106 T N 2.774 117.384 114.554 0.094 0.000 2.902 106 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 106 T C 0.671 175.395 174.700 0.039 0.000 1.012 106 T CA -0.730 61.396 62.100 0.044 0.000 1.151 106 T CB 0.709 69.592 68.868 0.025 0.000 0.946 106 T HN 0.760 nan 8.240 nan 0.000 0.542 107 A N 2.889 125.716 122.820 0.013 0.000 2.377 107 A HA 0.495 4.815 4.320 -0.000 0.000 0.274 107 A C 1.929 179.510 177.584 -0.005 0.000 1.178 107 A CA -0.033 52.000 52.037 -0.007 0.000 0.836 107 A CB -1.175 17.816 19.000 -0.014 0.000 1.111 107 A HN 2.002 nan 8.150 nan 0.000 0.517 108 G N -1.334 107.456 108.800 -0.016 0.000 2.420 108 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.305 108 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.305 108 G C 0.186 175.085 174.900 -0.002 0.000 0.971 108 G CA 1.397 46.490 45.100 -0.012 0.000 0.843 108 G HN 0.922 nan 8.290 nan 0.000 0.512 109 Q N -1.146 118.657 119.800 0.005 0.000 2.435 109 Q HA 0.370 4.710 4.340 -0.000 0.000 0.282 109 Q C -1.829 174.192 176.000 0.035 0.000 1.020 109 Q CA -1.036 54.781 55.803 0.023 0.000 0.820 109 Q CB 1.611 30.369 28.738 0.033 0.000 1.436 109 Q HN 0.148 nan 8.270 nan 0.000 0.395 110 D N 1.599 122.037 120.400 0.064 0.000 2.274 110 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 110 D C -0.842 175.573 176.300 0.191 0.000 1.104 110 D CA 0.058 54.102 54.000 0.075 0.000 0.840 110 D CB 1.564 42.420 40.800 0.095 0.000 1.100 110 D HN 0.238 nan 8.370 nan 0.000 0.477 111 T N 2.160 116.802 114.554 0.148 0.000 2.875 111 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 111 T C -0.241 174.581 174.700 0.203 0.000 0.995 111 T CA -0.345 61.911 62.100 0.260 0.000 1.060 111 T CB 0.417 69.504 68.868 0.365 0.000 0.967 111 T HN 0.060 nan 8.240 nan 0.000 0.476 112 F N 2.436 122.475 119.950 0.148 0.000 2.426 112 F HA 0.552 5.079 4.527 -0.000 0.000 0.348 112 F C 0.122 176.099 175.800 0.296 0.000 1.124 112 F CA -1.256 56.873 58.000 0.216 0.000 1.008 112 F CB 0.945 40.137 39.000 0.320 0.000 1.139 112 F HN 0.332 nan 8.300 nan 0.000 0.452 113 I N 5.223 125.926 120.570 0.221 0.000 2.362 113 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 113 I C -0.878 175.285 176.117 0.077 0.000 0.994 113 I CA -0.578 60.831 61.300 0.180 0.000 1.158 113 I CB 1.467 39.459 38.000 -0.014 0.000 1.315 113 I HN 0.323 nan 8.210 nan 0.000 0.451 114 L N 6.739 128.037 121.223 0.126 0.000 2.280 114 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 114 L C -0.413 176.521 176.870 0.105 0.000 1.023 114 L CA -0.748 54.095 54.840 0.005 0.000 0.819 114 L CB 1.483 43.446 42.059 -0.160 0.000 1.212 114 L HN 0.433 nan 8.230 nan 0.000 0.420 115 I N 3.680 124.254 120.570 0.008 0.000 2.282 115 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 115 I C 0.550 176.638 176.117 -0.048 0.000 1.090 115 I CA 0.104 61.414 61.300 0.015 0.000 1.231 115 I CB 0.737 38.706 38.000 -0.050 0.000 1.434 115 I HN 0.567 nan 8.210 nan 0.000 0.487 116 A N 9.567 132.367 122.820 -0.035 0.000 2.355 116 A HA 0.776 5.096 4.320 -0.000 0.000 0.324 116 A C -2.210 175.124 177.584 -0.418 0.000 1.117 116 A CA -1.475 50.388 52.037 -0.290 0.000 0.785 116 A CB 1.193 19.937 19.000 -0.427 0.000 1.254 116 A HN 0.465 nan 8.150 nan 0.000 0.453 117 P HA 0.025 nan 4.420 nan 0.000 0.237 117 P C -0.082 176.930 177.300 -0.479 0.000 1.701 117 P CA 0.490 63.059 63.100 -0.885 0.000 0.955 117 P CB -1.059 30.055 31.700 -0.977 0.000 1.937 118 T N -1.575 112.872 114.554 -0.179 0.000 2.853 118 T HA 0.434 4.784 4.350 -0.000 0.000 0.317 118 T C -2.753 172.028 174.700 0.136 0.000 1.059 118 T CA -3.011 59.102 62.100 0.022 0.000 0.954 118 T CB 0.493 69.481 68.868 0.200 0.000 0.994 118 T HN -0.081 nan 8.240 nan 0.000 0.479 119 P HA 0.123 nan 4.420 nan 0.000 0.267 119 P C 1.385 178.670 177.300 -0.025 0.000 1.175 119 P CA 1.536 64.578 63.100 -0.097 0.000 0.763 119 P CB 0.028 31.467 31.700 -0.436 0.000 0.795 120 G N 0.646 109.551 108.800 0.175 0.000 2.353 120 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.258 120 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.258 120 G C 0.055 175.109 174.900 0.256 0.000 1.013 120 G CA 0.295 45.580 45.100 0.308 0.000 0.622 120 G HN 0.583 nan 8.290 nan 0.000 0.535 121 V N 1.392 121.341 119.914 0.058 0.000 2.334 121 V HA 0.677 4.797 4.120 -0.000 0.000 0.281 121 V C 1.497 177.386 176.094 -0.342 0.000 1.016 121 V CA 0.221 62.359 62.300 -0.270 0.000 0.832 121 V CB 0.707 32.201 31.823 -0.548 0.000 0.999 121 V HN 0.839 nan 8.190 nan 0.000 0.439 122 A N 5.492 127.834 122.820 -0.796 0.000 1.870 122 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 122 A C 0.744 178.159 177.584 -0.281 0.000 1.224 122 A CA 2.609 54.022 52.037 -1.040 0.000 0.650 122 A CB -0.330 18.043 19.000 -1.044 0.000 0.836 122 A HN 1.291 nan 8.150 nan 0.000 0.454 123 Y N -6.399 113.665 120.300 -0.393 0.000 2.689 123 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 123 Y C -1.897 173.891 175.900 -0.185 0.000 1.208 123 Y CA -2.441 55.569 58.100 -0.149 0.000 1.055 123 Y CB 0.229 38.622 38.460 -0.112 0.000 1.304 123 Y HN 0.144 nan 8.280 nan 0.000 0.455 124 W N 1.772 123.116 121.300 0.073 0.000 2.739 124 W HA 0.757 5.417 4.660 -0.000 0.000 0.331 124 W C -0.530 176.174 176.519 0.309 0.000 1.049 124 W CA -0.533 56.845 57.345 0.054 0.000 1.234 124 W CB 2.125 31.608 29.460 0.039 0.000 1.404 124 W HN 0.810 nan 8.180 nan 0.000 0.477 125 S N 1.361 117.404 115.700 0.572 0.000 2.740 125 S HA 1.000 5.470 4.470 -0.000 0.000 0.300 125 S C -0.769 174.085 174.600 0.423 0.000 1.147 125 S CA -0.504 58.056 58.200 0.599 0.000 0.871 125 S CB 2.232 65.703 63.200 0.452 0.000 1.173 125 S HN 1.351 nan 8.310 nan 0.000 0.510 126 A N 0.672 123.598 122.820 0.177 0.000 2.586 126 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 126 A C -0.643 176.896 177.584 -0.076 0.000 1.040 126 A CA -0.337 51.582 52.037 -0.197 0.000 0.701 126 A CB 0.624 19.060 19.000 -0.940 0.000 1.277 126 A HN 1.922 nan 8.150 nan 0.000 0.413 127 S N -0.029 115.625 115.700 -0.077 0.000 2.568 127 S HA 0.898 5.368 4.470 -0.000 0.000 0.302 127 S C -0.746 173.819 174.600 -0.059 0.000 1.082 127 S CA -0.740 57.470 58.200 0.016 0.000 1.009 127 S CB 1.766 64.993 63.200 0.046 0.000 1.069 127 S HN 2.010 nan 8.310 nan 0.000 0.500 128 V N 2.034 121.941 119.914 -0.011 0.000 3.049 128 V HA 0.642 4.762 4.120 -0.000 0.000 0.309 128 V C -2.538 173.557 176.094 0.001 0.000 1.148 128 V CA -2.407 59.862 62.300 -0.053 0.000 0.990 128 V CB 2.525 34.265 31.823 -0.139 0.000 1.039 128 V HN 0.950 nan 8.190 nan 0.000 0.430 129 P HA 0.072 nan 4.420 nan 0.000 0.265 129 P C -0.392 176.916 177.300 0.014 0.000 1.187 129 P CA 0.238 63.341 63.100 0.005 0.000 0.766 129 P CB 0.521 32.222 31.700 0.002 0.000 0.820 130 A N 2.745 125.571 122.820 0.010 0.000 2.587 130 A HA 0.338 4.658 4.320 -0.000 0.000 0.235 130 A C 1.587 179.175 177.584 0.006 0.000 1.044 130 A CA 0.890 52.929 52.037 0.004 0.000 0.754 130 A CB -1.485 17.512 19.000 -0.006 0.000 0.968 130 A HN 0.956 nan 8.150 nan 0.000 0.509 131 G N 1.221 110.018 108.800 -0.004 0.000 2.157 131 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.248 131 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.248 131 G C 0.543 175.467 174.900 0.040 0.000 0.979 131 G CA 1.229 46.337 45.100 0.013 0.000 0.650 131 G HN 2.261 nan 8.290 nan 0.000 0.529 132 T N -2.626 111.932 114.554 0.006 0.000 2.678 132 T HA 0.873 5.223 4.350 -0.000 0.000 0.260 132 T C -0.356 174.295 174.700 -0.082 0.000 0.932 132 T CA -0.786 61.364 62.100 0.084 0.000 1.043 132 T CB 2.239 71.155 68.868 0.079 0.000 1.413 132 T HN 0.593 nan 8.240 nan 0.000 0.568 133 F N -0.368 119.587 119.950 0.008 0.000 2.685 133 F HA 0.642 5.169 4.527 -0.000 0.000 0.315 133 F C -2.608 173.026 175.800 -0.277 0.000 1.126 133 F CA -2.299 55.601 58.000 -0.166 0.000 0.950 133 F CB 1.354 40.363 39.000 0.015 0.000 1.360 133 F HN 0.381 nan 8.300 nan 0.000 0.469 134 P HA 0.185 nan 4.420 nan 0.000 0.269 134 P C -0.577 176.764 177.300 0.067 0.000 1.211 134 P CA 0.216 63.193 63.100 -0.205 0.000 0.781 134 P CB 0.523 32.088 31.700 -0.226 0.000 0.877 135 T N -3.510 111.079 114.554 0.059 0.000 2.792 135 T HA 0.281 4.631 4.350 -0.000 0.000 0.303 135 T C 1.077 175.841 174.700 0.107 0.000 1.310 135 T CA -0.046 62.114 62.100 0.100 0.000 1.007 135 T CB 0.502 69.400 68.868 0.049 0.000 1.335 135 T HN 0.205 nan 8.240 nan 0.000 0.504 136 S N 0.600 116.353 115.700 0.087 0.000 2.428 136 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 136 S C 2.225 176.858 174.600 0.054 0.000 1.036 136 S CA 1.376 59.620 58.200 0.074 0.000 1.009 136 S CB -1.183 62.039 63.200 0.038 0.000 0.803 136 S HN 1.234 nan 8.310 nan 0.000 0.486 137 A N 1.195 124.031 122.820 0.026 0.000 2.016 137 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 137 A C 1.401 178.969 177.584 -0.026 0.000 1.162 137 A CA 0.757 52.794 52.037 0.000 0.000 0.662 137 A CB -0.698 18.294 19.000 -0.012 0.000 0.812 137 A HN 0.446 nan 8.150 nan 0.000 0.450 138 T N 1.630 116.153 114.554 -0.051 0.000 2.919 138 T HA 0.427 4.777 4.350 -0.000 0.000 0.302 138 T C -0.295 174.323 174.700 -0.137 0.000 1.031 138 T CA 0.548 62.548 62.100 -0.167 0.000 1.127 138 T CB 0.659 69.342 68.868 -0.308 0.000 0.952 138 T HN 0.263 nan 8.240 nan 0.000 0.540 139 T N 3.488 117.916 114.554 -0.209 0.000 2.949 139 T HA 0.424 4.774 4.350 -0.000 0.000 0.300 139 T C -0.622 174.001 174.700 -0.128 0.000 0.988 139 T CA -0.554 61.501 62.100 -0.075 0.000 0.993 139 T CB 0.374 69.247 68.868 0.009 0.000 0.984 139 T HN 0.333 nan 8.240 nan 0.000 0.442 140 F N 3.216 123.166 119.950 -0.000 0.000 2.427 140 F HA 0.393 4.920 4.527 -0.000 0.000 0.352 140 F C 1.193 177.147 175.800 0.256 0.000 1.100 140 F CA -0.443 57.605 58.000 0.081 0.000 1.191 140 F CB 0.841 39.866 39.000 0.042 0.000 1.128 140 F HN 0.410 nan 8.300 nan 0.000 0.533 141 N N 4.416 123.345 118.700 0.382 0.000 2.432 141 N HA 0.523 5.263 4.740 -0.000 0.000 0.292 141 N C -2.871 172.679 175.510 0.066 0.000 1.193 141 N CA -1.376 51.813 53.050 0.233 0.000 0.878 141 N CB 2.211 40.729 38.487 0.052 0.000 1.252 141 N HN 0.214 nan 8.380 nan 0.000 0.520 142 P HA 0.389 nan 4.420 nan 0.000 0.294 142 P C -1.264 175.602 177.300 -0.723 0.000 1.323 142 P CA -0.576 62.018 63.100 -0.844 0.000 1.015 142 P CB 2.219 32.931 31.700 -1.647 0.000 1.392 143 V N 2.032 121.390 119.914 -0.926 0.000 2.304 143 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 143 V C 0.588 176.244 176.094 -0.730 0.000 1.018 143 V CA -0.722 61.093 62.300 -0.809 0.000 0.814 143 V CB 0.217 31.334 31.823 -1.177 0.000 1.021 143 V HN 0.495 nan 8.190 nan 0.000 0.440 144 N N 3.065 121.443 118.700 -0.536 0.000 2.399 144 N HA 0.301 5.041 4.740 -0.000 0.000 0.250 144 N C -0.527 174.827 175.510 -0.260 0.000 1.272 144 N CA -0.361 52.441 53.050 -0.412 0.000 0.928 144 N CB 1.195 39.502 38.487 -0.301 0.000 1.158 144 N HN 0.485 nan 8.380 nan 0.000 0.463 145 Y N 0.049 120.296 120.300 -0.089 0.000 2.260 145 Y HA 0.173 4.723 4.550 -0.000 0.000 0.339 145 Y C -1.615 174.294 175.900 0.015 0.000 1.317 145 Y CA -1.358 56.730 58.100 -0.020 0.000 1.514 145 Y CB 0.233 38.715 38.460 0.037 0.000 1.382 145 Y HN 0.340 nan 8.280 nan 0.000 0.581 146 P HA 0.140 nan 4.420 nan 0.000 0.274 146 P C -0.124 177.271 177.300 0.158 0.000 1.237 146 P CA 0.821 64.005 63.100 0.140 0.000 0.793 146 P CB 0.647 32.406 31.700 0.098 0.000 0.977 147 G N 0.985 109.862 108.800 0.129 0.000 2.168 147 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.257 147 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.257 147 G C 0.766 175.768 174.900 0.170 0.000 0.997 147 G CA 0.319 45.488 45.100 0.116 0.000 0.708 147 G HN 0.496 nan 8.290 nan 0.000 0.520 148 F N 2.298 122.311 119.950 0.105 0.000 2.045 148 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 148 F C 2.890 178.813 175.800 0.204 0.000 1.114 148 F CA 3.500 61.602 58.000 0.170 0.000 1.207 148 F CB -0.812 38.216 39.000 0.046 0.000 0.964 148 F HN 0.387 nan 8.300 nan 0.000 0.486 149 T N -1.227 113.420 114.554 0.156 0.000 2.624 149 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 149 T C 2.073 176.734 174.700 -0.064 0.000 1.041 149 T CA 1.989 64.111 62.100 0.037 0.000 1.159 149 T CB -1.547 67.377 68.868 0.092 0.000 0.863 149 T HN 0.456 nan 8.240 nan 0.000 0.434 150 S N 0.214 115.892 115.700 -0.038 0.000 2.584 150 S HA 0.138 4.608 4.470 -0.000 0.000 0.240 150 S C 1.682 176.172 174.600 -0.183 0.000 0.975 150 S CA 0.703 58.855 58.200 -0.080 0.000 0.949 150 S CB -0.547 62.629 63.200 -0.040 0.000 0.761 150 S HN 0.532 nan 8.310 nan 0.000 0.536 151 M N -1.002 118.421 119.600 -0.295 0.000 2.195 151 M HA 0.379 4.859 4.480 -0.000 0.000 0.243 151 M C -0.527 175.251 176.300 -0.871 0.000 1.313 151 M CA 0.422 55.339 55.300 -0.638 0.000 1.077 151 M CB 0.906 32.989 32.600 -0.861 0.000 1.664 151 M HN 0.339 nan 8.290 nan 0.000 0.584 152 F N 1.093 120.763 119.950 -0.466 0.000 2.928 152 F HA 0.486 5.013 4.527 -0.000 0.000 0.337 152 F C 1.161 176.751 175.800 -0.351 0.000 1.259 152 F CA -0.247 57.473 58.000 -0.466 0.000 1.267 152 F CB -0.380 38.169 39.000 -0.752 0.000 0.986 152 F HN 0.259 nan 8.300 nan 0.000 0.507 153 G N 1.347 110.074 108.800 -0.121 0.000 2.586 153 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.308 153 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.308 153 G C 0.779 175.681 174.900 0.004 0.000 1.317 153 G CA 0.533 45.602 45.100 -0.051 0.000 0.922 153 G HN 0.459 nan 8.290 nan 0.000 0.551 154 T N -2.005 112.569 114.554 0.032 0.000 3.132 154 T HA 0.534 4.884 4.350 -0.000 0.000 0.274 154 T C 0.546 175.290 174.700 0.073 0.000 1.011 154 T CA 1.083 63.221 62.100 0.063 0.000 0.899 154 T CB 0.098 68.992 68.868 0.043 0.000 1.089 154 T HN 1.823 nan 8.240 nan 0.000 0.543 155 T N -1.307 113.292 114.554 0.074 0.000 2.923 155 T HA 0.465 4.815 4.350 -0.000 0.000 0.311 155 T C 1.032 175.788 174.700 0.093 0.000 1.183 155 T CA -0.044 62.101 62.100 0.075 0.000 1.020 155 T CB 1.836 70.737 68.868 0.054 0.000 1.165 155 T HN -0.012 nan 8.240 nan 0.000 0.482 156 S N 0.788 116.549 115.700 0.101 0.000 2.537 156 S HA -0.066 4.404 4.470 -0.000 0.000 0.240 156 S C 1.537 176.197 174.600 0.099 0.000 0.981 156 S CA 1.259 59.528 58.200 0.115 0.000 0.948 156 S CB -0.705 62.561 63.200 0.110 0.000 0.759 156 S HN 0.824 nan 8.310 nan 0.000 0.531 157 T N 0.906 115.507 114.554 0.078 0.000 3.086 157 T HA 0.289 4.639 4.350 -0.000 0.000 0.250 157 T C 0.446 175.181 174.700 0.058 0.000 1.074 157 T CA 0.038 62.177 62.100 0.065 0.000 0.988 157 T CB -0.246 68.652 68.868 0.050 0.000 0.988 157 T HN 0.377 nan 8.240 nan 0.000 0.530 158 S N 1.148 116.885 115.700 0.061 0.000 2.499 158 S HA 0.299 4.769 4.470 -0.000 0.000 0.238 158 S C 1.183 175.811 174.600 0.047 0.000 1.205 158 S CA -0.650 57.574 58.200 0.040 0.000 1.203 158 S CB 0.180 63.393 63.200 0.021 0.000 0.954 158 S HN 0.263 nan 8.310 nan 0.000 0.484 159 R N 0.931 121.485 120.500 0.088 0.000 2.123 159 R HA 0.124 4.464 4.340 -0.000 0.000 0.209 159 R C 2.265 178.624 176.300 0.097 0.000 1.078 159 R CA 1.116 57.306 56.100 0.150 0.000 1.028 159 R CB -1.447 28.989 30.300 0.227 0.000 0.939 159 R HN 0.517 nan 8.270 nan 0.000 0.463 160 S N 1.554 117.305 115.700 0.086 0.000 2.500 160 S HA -0.130 4.340 4.470 -0.000 0.000 0.239 160 S C 1.085 175.680 174.600 -0.008 0.000 0.989 160 S CA 1.210 59.444 58.200 0.057 0.000 0.951 160 S CB -0.204 63.035 63.200 0.065 0.000 0.759 160 S HN 0.076 nan 8.310 nan 0.000 0.523 161 D N 1.927 122.308 120.400 -0.032 0.000 2.133 161 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 161 D C 2.299 178.538 176.300 -0.102 0.000 1.001 161 D CA 1.851 55.812 54.000 -0.064 0.000 0.844 161 D CB -0.157 40.600 40.800 -0.072 0.000 0.944 161 D HN 0.658 nan 8.370 nan 0.000 0.447 162 Q N -0.974 118.721 119.800 -0.174 0.000 2.423 162 Q HA 0.158 4.498 4.340 -0.000 0.000 0.231 162 Q C -0.009 175.879 176.000 -0.187 0.000 0.894 162 Q CA 0.204 55.887 55.803 -0.200 0.000 0.938 162 Q CB 1.584 30.145 28.738 -0.296 0.000 1.079 162 Q HN 0.198 nan 8.270 nan 0.000 0.552 163 V N -1.217 118.570 119.914 -0.212 0.000 2.789 163 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 163 V C 0.552 176.645 176.094 -0.002 0.000 1.073 163 V CA -0.429 61.799 62.300 -0.120 0.000 0.921 163 V CB 1.798 33.491 31.823 -0.217 0.000 1.009 163 V HN 0.147 nan 8.190 nan 0.000 0.426 164 S N 1.834 117.554 115.700 0.035 0.000 2.475 164 S HA 0.277 4.747 4.470 -0.000 0.000 0.224 164 S C 0.742 175.420 174.600 0.131 0.000 1.042 164 S CA 0.426 58.667 58.200 0.069 0.000 0.935 164 S CB 0.003 63.219 63.200 0.027 0.000 0.801 164 S HN 0.932 nan 8.310 nan 0.000 0.509 165 S N 0.606 116.363 115.700 0.094 0.000 2.704 165 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 165 S C -0.959 173.782 174.600 0.236 0.000 1.138 165 S CA -0.933 57.333 58.200 0.110 0.000 0.875 165 S CB 1.618 64.699 63.200 -0.198 0.000 1.151 165 S HN 0.675 nan 8.310 nan 0.000 0.500 166 F N -1.024 118.932 119.950 0.010 0.000 2.773 166 F HA 0.865 5.392 4.527 -0.000 0.000 0.314 166 F C -1.649 174.268 175.800 0.194 0.000 1.160 166 F CA -1.362 56.635 58.000 -0.004 0.000 0.920 166 F CB 1.258 40.157 39.000 -0.169 0.000 1.323 166 F HN 0.685 nan 8.300 nan 0.000 0.457 167 R N 0.765 121.331 120.500 0.111 0.000 2.522 167 R HA 0.481 4.821 4.340 -0.000 0.000 0.273 167 R C -2.524 173.872 176.300 0.161 0.000 1.133 167 R CA -0.861 55.293 56.100 0.089 0.000 0.969 167 R CB 0.863 31.234 30.300 0.119 0.000 1.235 167 R HN 0.738 nan 8.270 nan 0.000 0.433 168 Y N 1.291 121.683 120.300 0.153 0.000 2.309 168 Y HA 0.429 4.979 4.550 -0.000 0.000 0.327 168 Y C 1.193 177.229 175.900 0.226 0.000 1.172 168 Y CA 0.673 58.869 58.100 0.159 0.000 1.280 168 Y CB 1.921 40.455 38.460 0.124 0.000 1.234 168 Y HN 0.940 nan 8.280 nan 0.000 0.512 169 A N 1.536 124.578 122.820 0.370 0.000 2.055 169 A HA 0.307 4.627 4.320 -0.000 0.000 0.205 169 A C 0.241 177.983 177.584 0.265 0.000 1.235 169 A CA 0.805 53.073 52.037 0.384 0.000 0.822 169 A CB -0.017 19.139 19.000 0.260 0.000 0.903 169 A HN 0.602 nan 8.150 nan 0.000 0.473 170 S N -2.787 113.042 115.700 0.216 0.000 2.587 170 S HA 0.660 5.130 4.470 -0.000 0.000 0.269 170 S C -0.008 174.685 174.600 0.154 0.000 1.154 170 S CA -0.659 57.608 58.200 0.112 0.000 0.824 170 S CB 0.934 64.111 63.200 -0.038 0.000 1.118 170 S HN -0.016 nan 8.310 nan 0.000 0.462 171 M N 0.988 120.636 119.600 0.080 0.000 3.093 171 M HA 0.327 4.807 4.480 -0.000 0.000 0.193 171 M C -0.571 175.806 176.300 0.129 0.000 1.571 171 M CA 0.511 55.866 55.300 0.092 0.000 1.464 171 M CB -1.523 31.074 32.600 -0.005 0.000 0.940 171 M HN 1.034 nan 8.290 nan 0.000 0.561 172 N N 1.606 120.329 118.700 0.038 0.000 3.849 172 N HA -0.146 4.594 4.740 -0.000 0.000 0.310 172 N C -0.878 174.661 175.510 0.048 0.000 2.077 172 N CA 0.260 53.305 53.050 -0.008 0.000 3.010 172 N CB -0.631 37.885 38.487 0.049 0.000 0.392 172 N HN 0.347 nan 8.380 nan 0.000 0.844 173 V N -0.035 119.772 119.914 -0.178 0.000 3.007 173 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 173 V C 0.173 176.121 176.094 -0.243 0.000 1.120 173 V CA 0.125 62.307 62.300 -0.197 0.000 0.980 173 V CB 2.063 33.772 31.823 -0.191 0.000 1.033 173 V HN 1.238 nan 8.190 nan 0.000 0.429 174 G N 4.390 113.137 108.800 -0.089 0.000 2.682 174 G HA2 0.699 4.659 3.960 -0.000 0.000 0.300 174 G HA3 0.699 4.659 3.960 -0.000 0.000 0.300 174 G C -1.688 173.141 174.900 -0.118 0.000 1.391 174 G CA -0.540 44.556 45.100 -0.006 0.000 0.990 174 G HN 0.783 nan 8.290 nan 0.000 0.501 175 I N 1.835 122.206 120.570 -0.332 0.000 2.420 175 I HA 0.244 4.414 4.170 -0.000 0.000 0.282 175 I C -1.070 174.797 176.117 -0.416 0.000 1.019 175 I CA -0.698 60.471 61.300 -0.220 0.000 1.130 175 I CB 1.338 39.254 38.000 -0.141 0.000 1.262 175 I HN 0.417 nan 8.210 nan 0.000 0.454 176 Y N 7.061 127.345 120.300 -0.027 0.000 2.454 176 Y HA 0.351 4.901 4.550 -0.000 0.000 0.345 176 Y C -2.174 173.677 175.900 -0.081 0.000 0.970 176 Y CA -2.690 55.384 58.100 -0.043 0.000 1.204 176 Y CB 0.278 38.745 38.460 0.011 0.000 1.122 176 Y HN 0.367 nan 8.280 nan 0.000 0.514 177 P HA 0.048 nan 4.420 nan 0.000 0.268 177 P C 0.311 177.621 177.300 0.016 0.000 1.208 177 P CA 0.413 63.404 63.100 -0.183 0.000 0.777 177 P CB 0.925 32.385 31.700 -0.400 0.000 0.875 178 T N -1.738 112.882 114.554 0.110 0.000 2.992 178 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 178 T C 0.518 175.310 174.700 0.154 0.000 0.938 178 T CA 0.024 62.200 62.100 0.127 0.000 0.895 178 T CB -0.044 68.907 68.868 0.138 0.000 1.221 178 T HN 0.295 nan 8.240 nan 0.000 0.512 179 S N 3.697 119.542 115.700 0.242 0.000 2.560 179 S HA 0.164 4.634 4.470 -0.000 0.000 0.276 179 S C 0.481 175.204 174.600 0.205 0.000 1.350 179 S CA -0.510 57.840 58.200 0.250 0.000 1.024 179 S CB 0.161 63.585 63.200 0.373 0.000 0.864 179 S HN 0.703 nan 8.310 nan 0.000 0.536 180 N N 0.244 119.061 118.700 0.195 0.000 2.347 180 N HA 0.242 4.982 4.740 -0.000 0.000 0.253 180 N C -0.102 175.576 175.510 0.280 0.000 1.274 180 N CA -0.654 52.499 53.050 0.172 0.000 0.941 180 N CB 0.048 38.609 38.487 0.124 0.000 1.200 180 N HN 0.359 nan 8.380 nan 0.000 0.514 181 L N -0.916 120.455 121.223 0.247 0.000 2.660 181 L HA 0.217 4.557 4.340 -0.000 0.000 0.238 181 L C 0.986 178.036 176.870 0.299 0.000 1.161 181 L CA 0.492 55.574 54.840 0.404 0.000 0.937 181 L CB -0.572 41.648 42.059 0.268 0.000 1.122 181 L HN 0.621 nan 8.230 nan 0.000 0.435 182 M N -1.110 118.593 119.600 0.172 0.000 2.313 182 M HA 0.204 4.684 4.480 -0.000 0.000 0.273 182 M C 0.964 177.248 176.300 -0.028 0.000 1.049 182 M CA 0.571 55.898 55.300 0.045 0.000 1.004 182 M CB 0.373 32.999 32.600 0.043 0.000 1.461 182 M HN 0.363 nan 8.290 nan 0.000 0.514 183 Q N -0.076 119.732 119.800 0.014 0.000 2.126 183 Q HA 0.213 4.553 4.340 -0.000 0.000 0.233 183 Q C 0.306 176.267 176.000 -0.064 0.000 0.788 183 Q CA -0.160 55.617 55.803 -0.043 0.000 0.968 183 Q CB 0.595 29.345 28.738 0.020 0.000 1.163 183 Q HN 0.443 nan 8.270 nan 0.000 0.471 184 F N 1.452 121.427 119.950 0.041 0.000 2.440 184 F HA 0.650 5.177 4.527 -0.000 0.000 0.323 184 F C 0.058 175.857 175.800 -0.002 0.000 1.192 184 F CA -0.633 57.386 58.000 0.032 0.000 1.252 184 F CB 0.500 39.609 39.000 0.181 0.000 1.214 184 F HN -0.074 nan 8.300 nan 0.000 0.578 185 A N 0.644 123.419 122.820 -0.074 0.000 2.586 185 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 185 A C -0.267 177.318 177.584 0.001 0.000 1.062 185 A CA -0.247 51.692 52.037 -0.163 0.000 0.666 185 A CB 0.603 19.483 19.000 -0.200 0.000 1.281 185 A HN 2.581 nan 8.150 nan 0.000 0.421 186 G N -0.708 108.104 108.800 0.019 0.000 2.549 186 G HA2 0.571 4.531 3.960 -0.000 0.000 0.404 186 G HA3 0.571 4.531 3.960 -0.000 0.000 0.404 186 G C -0.131 174.820 174.900 0.086 0.000 1.292 186 G CA 0.225 45.325 45.100 -0.000 0.000 0.935 186 G HN 2.774 nan 8.290 nan 0.000 0.512 187 S N -1.541 114.178 115.700 0.032 0.000 2.607 187 S HA 0.821 5.291 4.470 -0.000 0.000 0.273 187 S C -0.810 173.807 174.600 0.028 0.000 1.148 187 S CA -0.745 57.483 58.200 0.046 0.000 0.833 187 S CB 2.105 65.296 63.200 -0.014 0.000 1.130 187 S HN 1.250 nan 8.310 nan 0.000 0.470 188 I N 1.683 122.265 120.570 0.021 0.000 2.436 188 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 188 I C -0.779 175.352 176.117 0.023 0.000 1.010 188 I CA -0.484 60.832 61.300 0.027 0.000 1.098 188 I CB 2.209 40.258 38.000 0.081 0.000 1.266 188 I HN 0.702 nan 8.210 nan 0.000 0.434 189 T N 5.275 119.868 114.554 0.065 0.000 2.812 189 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 189 T C -0.386 174.500 174.700 0.309 0.000 0.990 189 T CA -0.605 61.596 62.100 0.169 0.000 0.960 189 T CB 2.231 71.221 68.868 0.203 0.000 0.948 189 T HN 0.184 nan 8.240 nan 0.000 0.438 190 V N 4.055 124.223 119.914 0.422 0.000 2.588 190 V HA 0.810 4.930 4.120 -0.000 0.000 0.304 190 V C -1.062 175.322 176.094 0.483 0.000 1.042 190 V CA -0.921 61.580 62.300 0.335 0.000 0.877 190 V CB 1.478 33.445 31.823 0.240 0.000 0.996 190 V HN 1.039 nan 8.190 nan 0.000 0.425 191 W N 3.609 124.970 121.300 0.103 0.000 3.042 191 W HA 0.846 5.506 4.660 -0.000 0.000 0.342 191 W C -1.365 175.204 176.519 0.083 0.000 1.240 191 W CA -1.162 56.242 57.345 0.099 0.000 1.166 191 W CB 1.408 30.932 29.460 0.106 0.000 1.469 191 W HN 0.299 nan 8.180 nan 0.000 0.579 192 K N 1.156 121.722 120.400 0.276 0.000 2.259 192 K HA 0.716 5.036 4.320 -0.000 0.000 0.249 192 K C -1.401 175.302 176.600 0.172 0.000 0.942 192 K CA -0.601 55.750 56.287 0.107 0.000 0.816 192 K CB 1.999 34.551 32.500 0.087 0.000 1.155 192 K HN 0.535 nan 8.250 nan 0.000 0.428 193 C N 2.213 121.567 119.300 0.091 0.000 2.507 193 C HA 0.407 4.867 4.460 -0.000 0.000 0.319 193 C C -2.240 172.808 174.990 0.097 0.000 1.208 193 C CA -1.673 57.422 59.018 0.127 0.000 1.619 193 C CB 1.387 29.204 27.740 0.130 0.000 2.230 193 C HN 0.614 nan 8.230 nan 0.000 0.492 194 P HA 0.099 nan 4.420 nan 0.000 0.226 194 P C -0.384 176.970 177.300 0.090 0.000 1.758 194 P CA 0.082 63.232 63.100 0.083 0.000 0.896 194 P CB -0.364 31.374 31.700 0.064 0.000 1.784 195 V N 0.922 120.916 119.914 0.133 0.000 2.421 195 V HA 0.041 4.161 4.120 -0.000 0.000 0.271 195 V C 0.854 177.076 176.094 0.214 0.000 1.031 195 V CA 0.299 62.681 62.300 0.136 0.000 1.032 195 V CB -0.353 31.616 31.823 0.243 0.000 1.009 195 V HN 0.217 nan 8.190 nan 0.000 0.477 196 K N 4.015 124.407 120.400 -0.012 0.000 2.221 196 K HA 0.690 5.010 4.320 -0.000 0.000 0.243 196 K C -0.984 175.374 176.600 -0.403 0.000 0.968 196 K CA -1.114 55.137 56.287 -0.061 0.000 0.846 196 K CB 2.479 34.977 32.500 -0.003 0.000 1.141 196 K HN 0.451 nan 8.250 nan 0.000 0.434 197 L N 1.279 122.230 121.223 -0.455 0.000 2.264 197 L HA 0.299 4.639 4.340 -0.000 0.000 0.287 197 L C -0.216 176.531 176.870 -0.205 0.000 1.039 197 L CA 0.443 54.982 54.840 -0.503 0.000 0.829 197 L CB 1.102 42.840 42.059 -0.535 0.000 1.211 197 L HN 0.642 nan 8.230 nan 0.000 0.427 198 S N 2.389 117.992 115.700 -0.162 0.000 3.012 198 S HA 0.819 5.289 4.470 -0.000 0.000 0.254 198 S C -0.377 174.225 174.600 0.004 0.000 1.030 198 S CA 0.216 58.382 58.200 -0.058 0.000 1.053 198 S CB 1.230 64.393 63.200 -0.062 0.000 1.286 198 S HN 0.800 nan 8.310 nan 0.000 0.633 199 T N -1.018 113.535 114.554 -0.001 0.000 2.923 199 T HA 0.664 5.014 4.350 -0.000 0.000 0.311 199 T C -1.247 173.445 174.700 -0.013 0.000 1.183 199 T CA -0.625 61.478 62.100 0.004 0.000 1.020 199 T CB 1.061 69.925 68.868 -0.007 0.000 1.165 199 T HN 0.528 nan 8.240 nan 0.000 0.482 200 V N 2.468 122.376 119.914 -0.010 0.000 2.667 200 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 200 V C -0.937 175.114 176.094 -0.072 0.000 1.048 200 V CA -0.627 61.682 62.300 0.016 0.000 0.928 200 V CB 1.697 33.589 31.823 0.115 0.000 1.004 200 V HN 1.217 nan 8.190 nan 0.000 0.444 201 Q N 5.739 125.506 119.800 -0.055 0.000 2.290 201 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 201 Q C -1.881 174.078 176.000 -0.069 0.000 1.016 201 Q CA -0.637 55.059 55.803 -0.179 0.000 0.754 201 Q CB 1.850 30.520 28.738 -0.113 0.000 1.247 201 Q HN 0.757 nan 8.270 nan 0.000 0.451 202 F N 1.088 121.027 119.950 -0.019 0.000 2.643 202 F HA 0.868 5.395 4.527 -0.000 0.000 0.314 202 F C -3.043 172.748 175.800 -0.014 0.000 1.096 202 F CA -2.701 55.289 58.000 -0.016 0.000 0.953 202 F CB 1.025 40.015 39.000 -0.016 0.000 1.345 202 F HN 0.312 nan 8.300 nan 0.000 0.468 203 P HA 0.612 nan 4.420 nan 0.000 0.285 203 P C -1.465 175.988 177.300 0.255 0.000 1.280 203 P CA -0.624 62.582 63.100 0.177 0.000 0.862 203 P CB 2.646 34.404 31.700 0.097 0.000 1.153 204 V N -3.089 116.918 119.914 0.154 0.000 2.760 204 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 204 V C 0.351 176.486 176.094 0.068 0.000 1.077 204 V CA -1.233 61.144 62.300 0.128 0.000 0.910 204 V CB 1.252 33.164 31.823 0.148 0.000 1.008 204 V HN 0.593 nan 8.190 nan 0.000 0.424 205 A N 2.796 125.645 122.820 0.049 0.000 3.004 205 A HA 0.515 4.834 4.320 -0.000 0.000 0.252 205 A C 0.903 178.502 177.584 0.026 0.000 1.802 205 A CA 0.500 52.555 52.037 0.030 0.000 1.424 205 A CB -1.539 17.474 19.000 0.021 0.000 1.005 205 A HN 1.285 nan 8.150 nan 0.000 0.631 206 T N -2.287 112.284 114.554 0.028 0.000 2.862 206 T HA 0.498 4.848 4.350 -0.000 0.000 0.276 206 T C -0.530 174.180 174.700 0.016 0.000 0.974 206 T CA -0.640 61.473 62.100 0.022 0.000 0.966 206 T CB 1.417 70.299 68.868 0.024 0.000 1.072 206 T HN 0.286 nan 8.240 nan 0.000 0.538 207 D N 1.274 121.682 120.400 0.013 0.000 2.441 207 D HA 0.525 5.165 4.640 -0.000 0.000 0.231 207 D C -2.148 174.157 176.300 0.008 0.000 1.073 207 D CA -1.358 52.647 54.000 0.010 0.000 0.850 207 D CB 0.544 41.349 40.800 0.008 0.000 1.062 207 D HN 0.363 nan 8.370 nan 0.000 0.524 208 P HA 0.484 nan 4.420 nan 0.000 0.282 208 P C -1.097 176.209 177.300 0.010 0.000 1.287 208 P CA -0.848 62.256 63.100 0.007 0.000 0.792 208 P CB 0.691 32.394 31.700 0.005 0.000 1.163 209 A N 0.356 123.182 122.820 0.010 0.000 2.462 209 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 209 A C 0.456 178.046 177.584 0.011 0.000 1.076 209 A CA 0.387 52.432 52.037 0.014 0.000 0.773 209 A CB -0.651 18.358 19.000 0.015 0.000 1.010 209 A HN 0.648 nan 8.150 nan 0.000 0.493 210 T N -1.022 113.540 114.554 0.014 0.000 2.864 210 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 210 T C -0.261 174.439 174.700 -0.001 0.000 1.082 210 T CA -0.448 61.652 62.100 0.001 0.000 1.009 210 T CB 1.604 70.471 68.868 -0.003 0.000 1.234 210 T HN 0.773 nan 8.240 nan 0.000 0.526 211 S N 0.319 115.999 115.700 -0.034 0.000 2.473 211 S HA 0.674 5.144 4.470 -0.000 0.000 0.307 211 S C -0.314 174.190 174.600 -0.161 0.000 1.094 211 S CA -0.583 57.573 58.200 -0.073 0.000 1.070 211 S CB 0.963 64.121 63.200 -0.070 0.000 1.019 211 S HN 0.779 nan 8.310 nan 0.000 0.480 212 S N 3.276 118.785 115.700 -0.320 0.000 2.672 212 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 212 S C -1.234 173.019 174.600 -0.577 0.000 1.207 212 S CA -0.618 57.278 58.200 -0.506 0.000 1.002 212 S CB 0.930 63.638 63.200 -0.820 0.000 0.998 212 S HN 0.643 nan 8.310 nan 0.000 0.542 213 L N 3.048 124.006 121.223 -0.441 0.000 2.580 213 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 213 L C -1.252 175.456 176.870 -0.270 0.000 0.955 213 L CA -0.474 54.174 54.840 -0.320 0.000 0.886 213 L CB 1.030 42.966 42.059 -0.205 0.000 1.263 213 L HN 0.570 nan 8.230 nan 0.000 0.406 214 V N 0.645 120.430 119.914 -0.215 0.000 3.159 214 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 214 V C 0.021 176.078 176.094 -0.063 0.000 1.190 214 V CA -1.081 61.130 62.300 -0.147 0.000 1.037 214 V CB 1.823 33.630 31.823 -0.027 0.000 1.060 214 V HN 0.713 nan 8.190 nan 0.000 0.437 215 H N 1.032 120.090 119.070 -0.019 0.000 2.852 215 H HA 0.563 5.119 4.556 -0.000 0.000 0.362 215 H C 0.248 175.544 175.328 -0.053 0.000 1.122 215 H CA 1.275 57.300 56.048 -0.038 0.000 1.419 215 H CB 1.241 30.988 29.762 -0.025 0.000 1.401 215 H HN 1.016 nan 8.280 nan 0.000 0.609 216 T N 3.233 117.809 114.554 0.036 0.000 3.435 216 T HA 0.172 4.522 4.350 -0.000 0.000 0.344 216 T C -1.201 173.385 174.700 -0.191 0.000 1.211 216 T CA -0.889 61.173 62.100 -0.063 0.000 1.104 216 T CB 0.361 69.212 68.868 -0.029 0.000 1.196 216 T HN 0.161 nan 8.240 nan 0.000 0.471 217 L N 5.832 126.885 121.223 -0.284 0.000 2.456 217 L HA 0.374 4.714 4.340 -0.000 0.000 0.277 217 L C 0.654 177.345 176.870 -0.299 0.000 1.124 217 L CA 0.043 54.628 54.840 -0.426 0.000 0.880 217 L CB 0.213 41.967 42.059 -0.509 0.000 1.192 217 L HN 0.619 nan 8.230 nan 0.000 0.463 218 V N 1.259 121.018 119.914 -0.257 0.000 2.539 218 V HA 0.899 5.019 4.120 -0.000 0.000 0.292 218 V C 0.929 176.934 176.094 -0.147 0.000 1.045 218 V CA 0.070 62.270 62.300 -0.168 0.000 0.945 218 V CB 1.036 32.791 31.823 -0.113 0.000 0.993 218 V HN 0.981 nan 8.190 nan 0.000 0.464 219 G N 2.981 111.711 108.800 -0.117 0.000 2.157 219 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 219 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 219 G C 0.259 175.113 174.900 -0.076 0.000 0.982 219 G CA 0.193 45.251 45.100 -0.070 0.000 0.650 219 G HN 0.952 nan 8.290 nan 0.000 0.527 220 L N 1.401 122.517 121.223 -0.178 0.000 2.275 220 L HA 0.109 4.449 4.340 -0.000 0.000 0.215 220 L C 2.194 178.962 176.870 -0.171 0.000 1.119 220 L CA 2.013 56.698 54.840 -0.259 0.000 0.790 220 L CB -0.644 41.054 42.059 -0.603 0.000 0.919 220 L HN 0.393 nan 8.230 nan 0.000 0.443 221 D N -0.693 119.632 120.400 -0.124 0.000 2.265 221 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 221 D C 1.937 178.279 176.300 0.070 0.000 0.977 221 D CA 1.245 55.219 54.000 -0.042 0.000 0.871 221 D CB 0.151 40.923 40.800 -0.047 0.000 0.925 221 D HN 0.477 nan 8.370 nan 0.000 0.485 222 G N 0.996 109.862 108.800 0.110 0.000 2.432 222 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 222 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 222 G C 1.779 176.944 174.900 0.441 0.000 1.135 222 G CA 0.264 45.503 45.100 0.232 0.000 0.767 222 G HN 0.226 nan 8.290 nan 0.000 0.550 223 V N 0.544 120.715 119.914 0.428 0.000 3.026 223 V HA -0.038 4.082 4.120 -0.000 0.000 0.265 223 V C 2.354 178.884 176.094 0.727 0.000 1.121 223 V CA 0.734 63.413 62.300 0.631 0.000 1.142 223 V CB -0.233 31.967 31.823 0.629 0.000 0.730 223 V HN 0.215 nan 8.190 nan 0.000 0.503 224 L N -0.240 121.220 121.223 0.395 0.000 2.599 224 L HA 0.414 4.754 4.340 -0.000 0.000 0.230 224 L C 0.800 177.316 176.870 -0.590 0.000 1.141 224 L CA 0.839 55.727 54.840 0.081 0.000 0.877 224 L CB -0.730 41.334 42.059 0.009 0.000 1.009 224 L HN 0.379 nan 8.230 nan 0.000 0.447 225 A N -1.980 120.670 122.820 -0.284 0.000 2.602 225 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 225 A C -1.202 176.162 177.584 -0.367 0.000 1.114 225 A CA -0.592 51.108 52.037 -0.562 0.000 0.683 225 A CB 1.006 19.758 19.000 -0.414 0.000 1.281 225 A HN -0.263 nan 8.150 nan 0.000 0.416 226 V N 1.766 121.390 119.914 -0.483 0.000 2.427 226 V HA 0.461 4.581 4.120 -0.000 0.000 0.268 226 V C 1.347 176.848 176.094 -0.987 0.000 1.046 226 V CA 0.237 61.804 62.300 -1.221 0.000 0.970 226 V CB 0.428 31.900 31.823 -0.585 0.000 1.001 226 V HN 1.226 nan 8.190 nan 0.000 0.476 227 G N 5.929 113.831 108.800 -1.497 0.000 2.559 227 G HA2 0.184 4.143 3.960 -0.000 0.000 0.235 227 G HA3 0.184 4.143 3.960 -0.000 0.000 0.235 227 G C -1.571 173.171 174.900 -0.263 0.000 1.266 227 G CA -0.591 44.164 45.100 -0.575 0.000 0.847 227 G HN 0.629 nan 8.290 nan 0.000 0.583 228 P HA -0.003 nan 4.420 nan 0.000 0.219 228 P C 0.214 177.514 177.300 -0.001 0.000 1.150 228 P CA 0.803 63.867 63.100 -0.061 0.000 0.814 228 P CB 0.321 31.998 31.700 -0.038 0.000 0.787 229 D N 0.841 121.268 120.400 0.044 0.000 2.441 229 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 229 D C 0.123 176.515 176.300 0.154 0.000 1.156 229 D CA 0.177 54.231 54.000 0.090 0.000 0.896 229 D CB -0.301 40.557 40.800 0.097 0.000 1.028 229 D HN 0.302 nan 8.370 nan 0.000 0.509 230 N N 0.140 118.930 118.700 0.150 0.000 2.774 230 N HA 0.538 5.278 4.740 -0.000 0.000 0.264 230 N C -1.715 173.947 175.510 0.253 0.000 1.415 230 N CA -0.962 52.229 53.050 0.236 0.000 0.815 230 N CB 1.187 39.775 38.487 0.168 0.000 1.514 230 N HN 0.089 nan 8.380 nan 0.000 0.523 231 F N -0.077 119.954 119.950 0.135 0.000 2.518 231 F HA 0.768 5.295 4.527 -0.000 0.000 0.323 231 F C -1.005 174.847 175.800 0.087 0.000 1.129 231 F CA -0.338 57.716 58.000 0.091 0.000 0.920 231 F CB 1.881 40.929 39.000 0.079 0.000 1.160 231 F HN 0.560 nan 8.300 nan 0.000 0.440 232 S N 4.249 119.464 115.700 -0.808 0.000 2.541 232 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 232 S C -1.520 172.608 174.600 -0.787 0.000 1.112 232 S CA -0.396 57.420 58.200 -0.640 0.000 0.925 232 S CB 1.596 64.647 63.200 -0.248 0.000 1.067 232 S HN 0.838 nan 8.310 nan 0.000 0.479 233 E N 0.928 120.803 120.200 -0.543 0.000 2.398 233 E HA 0.333 4.683 4.350 -0.000 0.000 0.280 233 E C -1.129 175.415 176.600 -0.095 0.000 1.122 233 E CA -0.494 55.722 56.400 -0.306 0.000 0.873 233 E CB 1.234 30.730 29.700 -0.339 0.000 1.294 233 E HN 0.444 nan 8.360 nan 0.000 0.435 234 S N 2.339 118.033 115.700 -0.009 0.000 2.593 234 S HA -0.023 4.447 4.470 -0.000 0.000 0.300 234 S C 0.991 175.643 174.600 0.087 0.000 1.267 234 S CA 0.415 58.669 58.200 0.089 0.000 1.065 234 S CB -0.121 63.155 63.200 0.127 0.000 0.807 234 S HN 0.553 nan 8.310 nan 0.000 0.499 235 F N 5.745 125.693 119.950 -0.004 0.000 2.063 235 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 235 F C 1.733 177.436 175.800 -0.163 0.000 1.109 235 F CA 2.100 60.061 58.000 -0.065 0.000 1.212 235 F CB -0.513 38.481 39.000 -0.009 0.000 0.973 235 F HN 0.710 nan 8.300 nan 0.000 0.480 236 I N 0.896 121.320 120.570 -0.242 0.000 2.502 236 I HA -0.299 3.871 4.170 -0.000 0.000 0.258 236 I C 2.039 177.896 176.117 -0.433 0.000 1.172 236 I CA 1.607 62.517 61.300 -0.650 0.000 1.430 236 I CB -0.697 36.382 38.000 -1.534 0.000 1.086 236 I HN 0.168 nan 8.210 nan 0.000 0.440 237 K N 0.263 120.496 120.400 -0.278 0.000 2.418 237 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 237 K C 1.095 177.595 176.600 -0.167 0.000 1.035 237 K CA 0.549 56.738 56.287 -0.163 0.000 1.003 237 K CB -0.158 32.313 32.500 -0.049 0.000 0.793 237 K HN 0.524 nan 8.250 nan 0.000 0.494 238 G N 0.773 109.407 108.800 -0.276 0.000 2.693 238 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 238 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 238 G C -0.901 173.907 174.900 -0.153 0.000 1.354 238 G CA -0.364 44.554 45.100 -0.303 0.000 0.873 238 G HN 0.282 nan 8.290 nan 0.000 0.562 239 V N -0.750 119.031 119.914 -0.221 0.000 3.174 239 V HA 0.697 4.817 4.120 -0.000 0.000 0.280 239 V C -1.793 174.204 176.094 -0.163 0.000 1.554 239 V CA 0.070 62.259 62.300 -0.186 0.000 1.016 239 V CB 1.800 33.561 31.823 -0.103 0.000 1.197 239 V HN 2.205 nan 8.190 nan 0.000 0.453 240 F N 4.919 124.689 119.950 -0.301 0.000 2.588 240 F HA 0.870 5.397 4.527 -0.000 0.000 0.314 240 F C -0.653 175.055 175.800 -0.154 0.000 1.134 240 F CA 0.658 58.562 58.000 -0.159 0.000 0.961 240 F CB 2.041 40.990 39.000 -0.085 0.000 1.239 240 F HN 0.853 nan 8.300 nan 0.000 0.448 241 S N 5.194 120.621 115.700 -0.456 0.000 2.565 241 S HA 0.668 5.138 4.470 -0.000 0.000 0.269 241 S C -2.042 172.347 174.600 -0.352 0.000 1.153 241 S CA -0.585 57.467 58.200 -0.246 0.000 0.835 241 S CB 1.938 65.037 63.200 -0.167 0.000 1.122 241 S HN 0.958 nan 8.310 nan 0.000 0.462 242 Q N 1.146 120.866 119.800 -0.134 0.000 2.605 242 Q HA 0.756 5.096 4.340 -0.000 0.000 0.296 242 Q C -1.226 174.764 176.000 -0.018 0.000 1.056 242 Q CA -0.837 54.916 55.803 -0.083 0.000 0.778 242 Q CB 1.496 30.240 28.738 0.010 0.000 1.497 242 Q HN 0.634 nan 8.270 nan 0.000 0.443 243 S N -0.801 114.889 115.700 -0.017 0.000 2.599 243 S HA 0.912 5.382 4.470 -0.000 0.000 0.287 243 S C -1.546 173.057 174.600 0.005 0.000 1.105 243 S CA 0.101 58.297 58.200 -0.007 0.000 0.899 243 S CB 1.729 64.906 63.200 -0.039 0.000 1.100 243 S HN 0.964 nan 8.310 nan 0.000 0.482 244 A N 1.111 123.948 122.820 0.028 0.000 2.430 244 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 244 A C 0.116 177.754 177.584 0.089 0.000 1.124 244 A CA -0.606 51.480 52.037 0.082 0.000 0.766 244 A CB 0.642 19.662 19.000 0.034 0.000 1.328 244 A HN 1.397 nan 8.150 nan 0.000 0.424 245 C N 1.551 120.942 119.300 0.153 0.000 2.465 245 C HA 0.121 4.581 4.460 -0.000 0.000 0.402 245 C C 1.106 176.066 174.990 -0.050 0.000 1.448 245 C CA 0.709 59.687 59.018 -0.068 0.000 1.589 245 C CB -1.315 26.142 27.740 -0.473 0.000 2.535 245 C HN 0.917 nan 8.230 nan 0.000 0.600 246 N N 2.783 121.443 118.700 -0.066 0.000 2.376 246 N HA 0.298 5.038 4.740 -0.000 0.000 0.249 246 N C -0.467 175.022 175.510 -0.034 0.000 1.140 246 N CA -0.071 52.964 53.050 -0.025 0.000 0.870 246 N CB 0.079 38.567 38.487 0.003 0.000 1.124 246 N HN 0.801 nan 8.380 nan 0.000 0.505 247 E N -0.334 119.819 120.200 -0.079 0.000 2.433 247 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 247 E C -1.985 174.573 176.600 -0.070 0.000 0.976 247 E CA -1.615 54.746 56.400 -0.065 0.000 0.793 247 E CB 2.268 31.918 29.700 -0.083 0.000 1.311 247 E HN -0.025 nan 8.360 nan 0.000 0.460 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C -0.125 177.175 177.300 0.001 0.000 1.153 248 P CA 1.407 64.510 63.100 0.006 0.000 0.848 248 P CB 0.140 31.851 31.700 0.018 0.000 0.787 249 D N -0.857 119.527 120.400 -0.027 0.000 2.385 249 D HA 0.282 4.922 4.640 -0.000 0.000 0.254 249 D C -0.757 175.493 176.300 -0.083 0.000 1.053 249 D CA -0.878 53.129 54.000 0.011 0.000 0.992 249 D CB -0.067 40.734 40.800 0.001 0.000 1.145 249 D HN -0.114 nan 8.370 nan 0.000 0.523 250 F N 0.242 120.109 119.950 -0.138 0.000 2.467 250 F HA 0.233 4.760 4.527 -0.000 0.000 0.349 250 F C 0.814 176.440 175.800 -0.290 0.000 1.182 250 F CA -0.509 57.385 58.000 -0.177 0.000 1.279 250 F CB 0.105 38.980 39.000 -0.209 0.000 1.626 250 F HN 0.212 nan 8.300 nan 0.000 0.596 251 E N 1.422 121.534 120.200 -0.147 0.000 2.319 251 E HA 0.295 4.645 4.350 -0.000 0.000 0.268 251 E C -0.503 175.959 176.600 -0.230 0.000 1.050 251 E CA -0.547 55.723 56.400 -0.217 0.000 0.878 251 E CB 1.109 30.738 29.700 -0.119 0.000 1.066 251 E HN 0.260 nan 8.360 nan 0.000 0.406 252 F N 1.947 121.783 119.950 -0.190 0.000 2.418 252 F HA 0.180 4.707 4.527 -0.000 0.000 0.341 252 F C 0.909 176.556 175.800 -0.255 0.000 1.120 252 F CA -0.488 57.361 58.000 -0.251 0.000 1.232 252 F CB 0.797 39.644 39.000 -0.254 0.000 1.175 252 F HN 0.318 nan 8.300 nan 0.000 0.569 253 N N 1.474 120.066 118.700 -0.179 0.000 2.292 253 N HA 0.229 4.969 4.740 -0.000 0.000 0.303 253 N C -1.371 174.094 175.510 -0.074 0.000 1.140 253 N CA -0.734 52.178 53.050 -0.229 0.000 0.788 253 N CB 1.519 39.744 38.487 -0.437 0.000 1.361 253 N HN 0.434 nan 8.380 nan 0.000 0.489 254 D N 0.687 121.148 120.400 0.102 0.000 2.304 254 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 254 D C 0.683 177.204 176.300 0.369 0.000 1.089 254 D CA -0.202 53.917 54.000 0.199 0.000 0.910 254 D CB 1.549 42.438 40.800 0.149 0.000 1.199 254 D HN 0.251 nan 8.370 nan 0.000 0.426 255 I N 1.191 121.965 120.570 0.340 0.000 2.696 255 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 255 I C 0.513 176.784 176.117 0.257 0.000 1.129 255 I CA -0.110 61.394 61.300 0.340 0.000 1.410 255 I CB 0.343 38.507 38.000 0.274 0.000 1.399 255 I HN 0.157 nan 8.210 nan 0.000 0.579 256 L N 5.767 127.135 121.223 0.241 0.000 2.294 256 L HA 0.296 4.636 4.340 -0.000 0.000 0.283 256 L C 0.214 177.194 176.870 0.185 0.000 1.015 256 L CA -0.672 54.292 54.840 0.208 0.000 0.831 256 L CB 1.033 43.208 42.059 0.193 0.000 1.217 256 L HN 0.453 nan 8.230 nan 0.000 0.420 257 E N 2.583 122.882 120.200 0.166 0.000 2.259 257 E HA 0.327 4.677 4.350 -0.000 0.000 0.281 257 E C 0.923 177.609 176.600 0.144 0.000 1.037 257 E CA 0.488 56.973 56.400 0.141 0.000 0.854 257 E CB 1.701 31.468 29.700 0.111 0.000 1.051 257 E HN 0.860 nan 8.360 nan 0.000 0.409 258 G N 3.071 111.954 108.800 0.139 0.000 2.238 258 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 258 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 258 G C 0.234 175.223 174.900 0.149 0.000 0.996 258 G CA -0.406 44.774 45.100 0.133 0.000 0.632 258 G HN 0.442 nan 8.290 nan 0.000 0.503 259 I N 1.471 122.145 120.570 0.173 0.000 2.496 259 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 259 I C 1.286 177.502 176.117 0.166 0.000 1.080 259 I CA 0.554 61.959 61.300 0.175 0.000 1.404 259 I CB 1.503 39.604 38.000 0.168 0.000 1.403 259 I HN 0.111 nan 8.210 nan 0.000 0.539 260 Q N 2.850 122.742 119.800 0.154 0.000 2.279 260 Q HA 0.206 4.546 4.340 -0.000 0.000 0.261 260 Q C -0.043 176.051 176.000 0.158 0.000 0.796 260 Q CA 0.451 56.343 55.803 0.148 0.000 0.971 260 Q CB 1.128 29.936 28.738 0.117 0.000 1.179 260 Q HN 0.802 nan 8.270 nan 0.000 0.505 261 T N -1.621 113.015 114.554 0.137 0.000 2.923 261 T HA 0.761 5.111 4.350 -0.000 0.000 0.311 261 T C -0.813 173.944 174.700 0.093 0.000 1.183 261 T CA -0.656 61.517 62.100 0.122 0.000 1.020 261 T CB 1.504 70.435 68.868 0.105 0.000 1.165 261 T HN -0.004 nan 8.240 nan 0.000 0.482 262 L N 2.980 124.241 121.223 0.063 0.000 2.446 262 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 262 L C -2.454 174.431 176.870 0.026 0.000 0.975 262 L CA -2.217 52.636 54.840 0.023 0.000 0.848 262 L CB 2.835 44.862 42.059 -0.053 0.000 1.225 262 L HN 0.512 nan 8.230 nan 0.000 0.410 263 P HA 0.224 nan 4.420 nan 0.000 0.272 263 P C -2.682 174.658 177.300 0.066 0.000 1.230 263 P CA -1.247 61.880 63.100 0.045 0.000 0.788 263 P CB 0.264 31.987 31.700 0.038 0.000 0.949 264 P HA 0.053 nan 4.420 nan 0.000 0.278 264 P C -0.423 176.921 177.300 0.074 0.000 1.270 264 P CA 0.128 63.280 63.100 0.087 0.000 0.800 264 P CB -0.014 31.741 31.700 0.092 0.000 1.142 265 A N 0.238 123.100 122.820 0.070 0.000 2.310 265 A HA 0.381 4.701 4.320 -0.000 0.000 0.299 265 A C 0.421 178.040 177.584 0.057 0.000 1.147 265 A CA -0.219 51.852 52.037 0.058 0.000 0.818 265 A CB -0.847 18.186 19.000 0.055 0.000 1.096 265 A HN 0.772 nan 8.150 nan 0.000 0.495 266 N N -0.978 117.750 118.700 0.046 0.000 2.965 266 N HA -0.155 4.585 4.740 -0.000 0.000 0.232 266 N C -0.471 175.070 175.510 0.053 0.000 0.913 266 N CA 0.669 53.746 53.050 0.045 0.000 0.981 266 N CB -1.173 37.345 38.487 0.051 0.000 1.077 266 N HN 0.425 nan 8.380 nan 0.000 0.589 267 V N 1.541 121.491 119.914 0.059 0.000 2.483 267 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 267 V C 0.530 176.622 176.094 -0.004 0.000 1.035 267 V CA -0.605 61.731 62.300 0.060 0.000 0.896 267 V CB 1.767 33.663 31.823 0.123 0.000 0.986 267 V HN 0.264 nan 8.190 nan 0.000 0.447 268 S N 5.196 120.847 115.700 -0.082 0.000 2.475 268 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 268 S C -0.384 174.172 174.600 -0.074 0.000 1.198 268 S CA -0.564 57.587 58.200 -0.082 0.000 1.063 268 S CB 0.926 64.050 63.200 -0.126 0.000 0.972 268 S HN 0.770 nan 8.310 nan 0.000 0.486 269 L N 3.938 125.141 121.223 -0.034 0.000 2.506 269 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 269 L C 1.287 178.126 176.870 -0.051 0.000 1.228 269 L CA 1.593 56.418 54.840 -0.025 0.000 0.850 269 L CB -0.049 42.010 42.059 0.001 0.000 1.110 269 L HN 1.156 nan 8.230 nan 0.000 0.496 270 G N 1.628 110.395 108.800 -0.054 0.000 2.259 270 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 270 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 270 G C 0.656 175.502 174.900 -0.090 0.000 1.001 270 G CA 0.395 45.457 45.100 -0.064 0.000 0.627 270 G HN 0.984 nan 8.290 nan 0.000 0.501 271 S N 0.015 115.636 115.700 -0.133 0.000 2.539 271 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 271 S C 1.716 176.299 174.600 -0.028 0.000 0.987 271 S CA 1.355 59.442 58.200 -0.188 0.000 0.929 271 S CB 0.370 63.233 63.200 -0.562 0.000 0.832 271 S HN 1.119 nan 8.310 nan 0.000 0.492 272 T N -2.670 111.877 114.554 -0.012 0.000 3.015 272 T HA 0.504 4.854 4.350 -0.000 0.000 0.250 272 T C 1.754 176.446 174.700 -0.014 0.000 1.057 272 T CA 0.604 62.721 62.100 0.029 0.000 1.066 272 T CB -0.232 68.641 68.868 0.008 0.000 0.959 272 T HN 1.060 nan 8.240 nan 0.000 0.488 273 G N 1.540 110.318 108.800 -0.036 0.000 2.179 273 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 273 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 273 G C -0.073 174.772 174.900 -0.092 0.000 0.977 273 G CA 0.071 45.139 45.100 -0.053 0.000 0.641 273 G HN 0.663 nan 8.290 nan 0.000 0.533 274 Q N 0.282 120.018 119.800 -0.106 0.000 2.340 274 Q HA 0.353 4.693 4.340 -0.000 0.000 0.249 274 Q C -1.196 174.706 176.000 -0.164 0.000 0.957 274 Q CA -1.009 54.686 55.803 -0.181 0.000 0.882 274 Q CB 1.598 30.233 28.738 -0.171 0.000 1.235 274 Q HN 0.311 nan 8.270 nan 0.000 0.439 275 P HA 0.014 nan 4.420 nan 0.000 0.252 275 P C -0.526 176.794 177.300 0.033 0.000 1.218 275 P CA 0.697 63.723 63.100 -0.124 0.000 0.807 275 P CB 0.430 32.043 31.700 -0.145 0.000 1.072 276 F N -2.276 117.701 119.950 0.045 0.000 3.049 276 F HA 0.740 5.267 4.527 -0.000 0.000 0.329 276 F C -1.081 174.762 175.800 0.071 0.000 1.208 276 F CA -1.260 56.783 58.000 0.073 0.000 0.956 276 F CB -0.055 39.035 39.000 0.149 0.000 1.469 276 F HN -0.470 nan 8.300 nan 0.000 0.516 277 T N 2.372 117.257 114.554 0.552 0.000 2.863 277 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 277 T C -0.710 174.191 174.700 0.336 0.000 1.009 277 T CA -0.625 61.672 62.100 0.328 0.000 0.989 277 T CB 1.625 70.602 68.868 0.181 0.000 1.004 277 T HN 0.490 nan 8.240 nan 0.000 0.455 278 M N 3.181 122.890 119.600 0.181 0.000 2.072 278 M HA 0.374 4.854 4.480 -0.000 0.000 0.331 278 M C -0.816 175.583 176.300 0.164 0.000 1.004 278 M CA -0.729 54.618 55.300 0.078 0.000 0.952 278 M CB 0.962 33.415 32.600 -0.244 0.000 1.511 278 M HN 0.608 nan 8.290 nan 0.000 0.422 279 D N 1.850 122.427 120.400 0.295 0.000 2.461 279 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 279 D C 0.886 177.390 176.300 0.341 0.000 1.094 279 D CA -0.186 53.969 54.000 0.257 0.000 0.868 279 D CB 1.216 42.115 40.800 0.166 0.000 1.062 279 D HN 0.593 nan 8.370 nan 0.000 0.530 280 S N 2.245 118.147 115.700 0.337 0.000 2.515 280 S HA 0.297 4.767 4.470 -0.000 0.000 0.231 280 S C 1.360 175.962 174.600 0.003 0.000 0.987 280 S CA 0.604 58.910 58.200 0.178 0.000 0.936 280 S CB -0.384 62.917 63.200 0.168 0.000 0.766 280 S HN 0.879 nan 8.310 nan 0.000 0.528 281 G N 1.338 110.167 108.800 0.049 0.000 2.503 281 G HA2 0.148 4.108 3.960 -0.000 0.000 0.235 281 G HA3 0.148 4.108 3.960 -0.000 0.000 0.235 281 G C -0.042 174.868 174.900 0.016 0.000 1.179 281 G CA -0.243 44.862 45.100 0.009 0.000 0.944 281 G HN 1.418 nan 8.290 nan 0.000 0.580 282 A N 0.575 123.395 122.820 0.000 0.000 2.363 282 A HA 0.614 4.934 4.320 -0.000 0.000 0.270 282 A C 1.393 179.002 177.584 0.041 0.000 1.121 282 A CA 1.117 53.167 52.037 0.022 0.000 0.800 282 A CB 0.316 19.326 19.000 0.016 0.000 1.052 282 A HN 1.500 nan 8.150 nan 0.000 0.493 283 E N 2.552 122.791 120.200 0.066 0.000 2.219 283 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 283 E C 1.318 177.992 176.600 0.123 0.000 0.998 283 E CA 1.516 57.977 56.400 0.101 0.000 0.818 283 E CB -0.226 29.530 29.700 0.093 0.000 0.741 283 E HN 0.634 nan 8.360 nan 0.000 0.477 284 A N 0.896 123.769 122.820 0.088 0.000 2.238 284 A HA 0.012 4.332 4.320 -0.000 0.000 0.208 284 A C 1.969 179.616 177.584 0.105 0.000 1.177 284 A CA 1.179 53.270 52.037 0.090 0.000 0.804 284 A CB -0.266 18.768 19.000 0.057 0.000 0.823 284 A HN 0.464 nan 8.150 nan 0.000 0.482 285 T N -6.098 108.507 114.554 0.086 0.000 2.993 285 T HA 0.436 4.786 4.350 -0.000 0.000 0.260 285 T C 0.441 175.099 174.700 -0.070 0.000 0.939 285 T CA 0.615 62.744 62.100 0.047 0.000 0.886 285 T CB 0.195 69.051 68.868 -0.020 0.000 1.209 285 T HN 0.283 nan 8.240 nan 0.000 0.518 286 S N -1.231 114.383 115.700 -0.144 0.000 2.724 286 S HA 0.744 5.214 4.470 -0.000 0.000 0.278 286 S C -1.546 172.878 174.600 -0.293 0.000 1.190 286 S CA 0.092 57.883 58.200 -0.682 0.000 0.860 286 S CB 1.217 64.007 63.200 -0.684 0.000 1.206 286 S HN 1.349 nan 8.310 nan 0.000 0.507 287 G N 0.054 108.618 108.800 -0.393 0.000 2.376 287 G HA2 0.359 4.319 3.960 -0.000 0.000 0.302 287 G HA3 0.359 4.319 3.960 -0.000 0.000 0.302 287 G C -1.836 173.143 174.900 0.132 0.000 1.586 287 G CA -0.310 44.823 45.100 0.054 0.000 0.907 287 G HN 0.952 nan 8.290 nan 0.000 0.655 288 V N 2.175 122.231 119.914 0.237 0.000 2.370 288 V HA 0.255 4.375 4.120 -0.000 0.000 0.257 288 V C 1.580 177.791 176.094 0.194 0.000 1.064 288 V CA 0.462 62.930 62.300 0.281 0.000 0.975 288 V CB 0.885 32.892 31.823 0.307 0.000 1.067 288 V HN 1.285 nan 8.190 nan 0.000 0.485 289 V N 2.062 122.044 119.914 0.114 0.000 3.647 289 V HA 0.728 4.848 4.120 -0.000 0.000 0.279 289 V C 0.787 176.942 176.094 0.101 0.000 1.314 289 V CA 0.650 62.985 62.300 0.059 0.000 1.125 289 V CB -0.331 31.397 31.823 -0.157 0.000 0.907 289 V HN 0.907 nan 8.190 nan 0.000 0.434 290 G N -1.754 107.144 108.800 0.163 0.000 2.340 290 G HA2 0.354 4.314 3.960 -0.000 0.000 0.298 290 G HA3 0.354 4.314 3.960 -0.000 0.000 0.298 290 G C -2.516 172.675 174.900 0.485 0.000 1.498 290 G CA -0.405 44.906 45.100 0.352 0.000 0.847 290 G HN 0.261 nan 8.290 nan 0.000 0.594 291 W N 1.923 123.465 121.300 0.404 0.000 2.687 291 W HA 0.583 5.243 4.660 -0.000 0.000 0.328 291 W C 0.319 177.055 176.519 0.362 0.000 1.012 291 W CA -0.310 57.206 57.345 0.285 0.000 1.262 291 W CB 1.486 31.003 29.460 0.095 0.000 1.331 291 W HN 0.973 nan 8.180 nan 0.000 0.433 292 G N 3.264 112.232 108.800 0.279 0.000 2.611 292 G HA2 0.032 3.992 3.960 -0.000 0.000 0.273 292 G HA3 0.032 3.992 3.960 -0.000 0.000 0.273 292 G C -0.039 174.896 174.900 0.058 0.000 1.305 292 G CA -0.504 44.773 45.100 0.296 0.000 1.010 292 G HN 0.530 nan 8.290 nan 0.000 0.509 293 N N 0.184 118.902 118.700 0.031 0.000 3.228 293 N HA 0.302 5.042 4.740 -0.000 0.000 0.289 293 N C -0.771 174.698 175.510 -0.068 0.000 1.419 293 N CA -0.020 53.026 53.050 -0.007 0.000 1.088 293 N CB 1.052 39.518 38.487 -0.035 0.000 1.357 293 N HN 0.196 nan 8.380 nan 0.000 0.504 294 M N 0.219 119.747 119.600 -0.120 0.000 2.518 294 M HA 0.265 4.745 4.480 -0.000 0.000 0.300 294 M C -1.048 175.204 176.300 -0.080 0.000 1.175 294 M CA -0.588 54.635 55.300 -0.129 0.000 0.890 294 M CB 1.952 34.400 32.600 -0.253 0.000 1.710 294 M HN -0.038 nan 8.290 nan 0.000 0.453 295 D N 1.411 121.791 120.400 -0.034 0.000 2.372 295 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 295 D C -0.427 175.851 176.300 -0.037 0.000 1.121 295 D CA 0.448 54.450 54.000 0.003 0.000 0.898 295 D CB 0.815 41.630 40.800 0.025 0.000 1.202 295 D HN 0.509 nan 8.370 nan 0.000 0.428 296 T N 2.193 116.742 114.554 -0.007 0.000 2.794 296 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 296 T C 0.767 175.425 174.700 -0.070 0.000 0.949 296 T CA -0.401 61.670 62.100 -0.049 0.000 1.101 296 T CB 0.301 69.177 68.868 0.013 0.000 0.905 296 T HN 0.140 nan 8.240 nan 0.000 0.516 297 I N 3.441 123.952 120.570 -0.098 0.000 2.416 297 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 297 I C -0.049 175.949 176.117 -0.199 0.000 1.051 297 I CA -0.524 60.699 61.300 -0.127 0.000 1.375 297 I CB 0.854 38.785 38.000 -0.114 0.000 1.407 297 I HN 0.238 nan 8.210 nan 0.000 0.516 298 V N 8.277 127.980 119.914 -0.353 0.000 2.370 298 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 298 V C 0.076 175.834 176.094 -0.560 0.000 1.023 298 V CA -0.379 61.581 62.300 -0.567 0.000 0.857 298 V CB 1.564 32.712 31.823 -1.126 0.000 0.985 298 V HN 0.460 nan 8.190 nan 0.000 0.443 299 I N 5.811 126.155 120.570 -0.376 0.000 2.418 299 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 299 I C -0.045 175.875 176.117 -0.328 0.000 1.008 299 I CA -0.576 60.566 61.300 -0.264 0.000 1.104 299 I CB 1.686 39.592 38.000 -0.157 0.000 1.264 299 I HN 0.565 nan 8.210 nan 0.000 0.438 300 R N 6.549 126.850 120.500 -0.331 0.000 2.360 300 R HA 0.642 4.982 4.340 -0.000 0.000 0.318 300 R C -1.891 174.243 176.300 -0.277 0.000 0.950 300 R CA -0.435 55.356 56.100 -0.515 0.000 0.837 300 R CB 1.623 31.539 30.300 -0.640 0.000 1.165 300 R HN 0.451 nan 8.270 nan 0.000 0.458 301 V N 3.883 123.643 119.914 -0.257 0.000 2.347 301 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 301 V C -0.038 175.914 176.094 -0.236 0.000 1.021 301 V CA -0.477 61.650 62.300 -0.289 0.000 0.847 301 V CB 1.346 32.763 31.823 -0.676 0.000 0.990 301 V HN 0.826 nan 8.190 nan 0.000 0.444 302 S N 4.734 120.321 115.700 -0.189 0.000 2.438 302 S HA 0.758 5.228 4.470 -0.000 0.000 0.293 302 S C -0.087 174.413 174.600 -0.167 0.000 1.141 302 S CA -0.220 57.897 58.200 -0.138 0.000 1.080 302 S CB 0.929 64.070 63.200 -0.098 0.000 0.978 302 S HN 1.049 nan 8.310 nan 0.000 0.479 303 A N 6.705 129.448 122.820 -0.129 0.000 2.291 303 A HA 0.746 5.066 4.320 -0.000 0.000 0.311 303 A C -2.892 174.642 177.584 -0.084 0.000 1.224 303 A CA -1.793 50.158 52.037 -0.143 0.000 0.821 303 A CB 0.778 19.708 19.000 -0.116 0.000 1.172 303 A HN 0.646 nan 8.150 nan 0.000 0.494 304 P HA 0.276 nan 4.420 nan 0.000 0.274 304 P C -0.156 177.112 177.300 -0.054 0.000 1.246 304 P CA -0.374 62.689 63.100 -0.061 0.000 0.795 304 P CB 0.551 32.211 31.700 -0.066 0.000 1.006 305 E N 1.271 121.447 120.200 -0.040 0.000 2.502 305 E HA 0.268 4.618 4.350 -0.000 0.000 0.261 305 E C 0.445 177.021 176.600 -0.040 0.000 0.974 305 E CA 1.386 57.766 56.400 -0.033 0.000 0.936 305 E CB -0.731 28.954 29.700 -0.026 0.000 0.926 305 E HN 0.685 nan 8.360 nan 0.000 0.459 306 G N 2.801 111.581 108.800 -0.034 0.000 2.402 306 G HA2 0.180 4.140 3.960 -0.000 0.000 0.241 306 G HA3 0.180 4.140 3.960 -0.000 0.000 0.241 306 G C -0.343 174.528 174.900 -0.050 0.000 0.871 306 G CA 0.223 45.302 45.100 -0.036 0.000 1.232 306 G HN 1.055 nan 8.290 nan 0.000 0.369 307 A N 1.124 123.916 122.820 -0.046 0.000 2.528 307 A HA 0.719 5.039 4.320 -0.000 0.000 0.306 307 A C -0.139 177.422 177.584 -0.038 0.000 1.042 307 A CA 0.044 52.046 52.037 -0.059 0.000 0.950 307 A CB 0.651 19.594 19.000 -0.095 0.000 1.374 307 A HN 2.256 nan 8.150 nan 0.000 0.387 308 V N 0.588 120.499 119.914 -0.004 0.000 2.372 308 V HA 0.606 4.726 4.120 -0.000 0.000 0.261 308 V C -0.290 175.831 176.094 0.045 0.000 1.055 308 V CA -0.479 61.839 62.300 0.029 0.000 0.930 308 V CB 0.518 32.375 31.823 0.057 0.000 1.031 308 V HN 0.598 nan 8.190 nan 0.000 0.479 309 N N 4.019 122.708 118.700 -0.018 0.000 2.621 309 N HA 0.471 5.211 4.740 -0.000 0.000 0.237 309 N C -0.142 175.508 175.510 0.234 0.000 0.997 309 N CA -0.018 52.938 53.050 -0.156 0.000 0.918 309 N CB 1.691 39.700 38.487 -0.796 0.000 1.122 309 N HN 1.030 nan 8.380 nan 0.000 0.510 310 S N 0.874 116.825 115.700 0.418 0.000 2.704 310 S HA 0.978 5.448 4.470 -0.000 0.000 0.305 310 S C -0.290 174.621 174.600 0.517 0.000 1.107 310 S CA -0.538 57.911 58.200 0.416 0.000 0.993 310 S CB 2.365 65.698 63.200 0.223 0.000 1.110 310 S HN 0.486 nan 8.310 nan 0.000 0.534 311 A N 0.388 123.428 122.820 0.367 0.000 2.483 311 A HA 0.715 5.035 4.320 -0.000 0.000 0.306 311 A C -1.851 175.840 177.584 0.178 0.000 1.137 311 A CA -0.843 51.353 52.037 0.265 0.000 0.626 311 A CB 0.321 19.499 19.000 0.296 0.000 1.352 311 A HN 0.880 nan 8.150 nan 0.000 0.508 312 I N 0.910 121.583 120.570 0.171 0.000 2.478 312 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 312 I C -0.893 175.328 176.117 0.173 0.000 1.042 312 I CA -0.370 61.010 61.300 0.134 0.000 1.067 312 I CB 1.743 39.811 38.000 0.113 0.000 1.233 312 I HN 0.650 nan 8.210 nan 0.000 0.431 313 L N 7.027 128.297 121.223 0.079 0.000 2.309 313 L HA 0.561 4.901 4.340 -0.000 0.000 0.282 313 L C -0.853 176.001 176.870 -0.026 0.000 1.036 313 L CA -0.378 54.476 54.840 0.022 0.000 0.806 313 L CB 1.098 43.090 42.059 -0.111 0.000 1.220 313 L HN 0.579 nan 8.230 nan 0.000 0.429 314 K N 3.816 124.176 120.400 -0.067 0.000 2.318 314 K HA 0.825 5.145 4.320 -0.000 0.000 0.249 314 K C -1.455 174.801 176.600 -0.573 0.000 0.942 314 K CA -0.840 55.256 56.287 -0.319 0.000 0.808 314 K CB 2.264 34.554 32.500 -0.350 0.000 1.189 314 K HN 0.697 nan 8.250 nan 0.000 0.428 315 A N 2.584 124.999 122.820 -0.674 0.000 2.427 315 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 315 A C -1.663 175.668 177.584 -0.421 0.000 1.036 315 A CA -0.802 50.964 52.037 -0.452 0.000 0.701 315 A CB 0.958 19.891 19.000 -0.112 0.000 1.250 315 A HN 0.604 nan 8.150 nan 0.000 0.412 316 W N 0.410 121.836 121.300 0.209 0.000 2.671 316 W HA 0.758 5.418 4.660 0.000 0.000 0.360 316 W C -0.272 176.293 176.519 0.077 0.000 1.128 316 W CA -0.743 56.668 57.345 0.109 0.000 1.184 316 W CB 2.253 31.753 29.460 0.067 0.000 1.415 316 W HN 0.653 nan 8.180 nan 0.000 0.604 317 S N 1.064 116.888 115.700 0.205 0.000 2.428 317 S HA 0.109 4.579 4.470 -0.000 0.000 0.269 317 S C -1.075 173.562 174.600 0.061 0.000 1.026 317 S CA -0.613 57.666 58.200 0.131 0.000 1.019 317 S CB 0.441 63.673 63.200 0.053 0.000 1.191 317 S HN 0.397 nan 8.310 nan 0.000 0.429 318 c N 4.275 122.928 118.600 0.088 0.000 2.452 318 c HA 0.815 5.385 4.570 -0.000 0.000 0.379 318 c C 0.101 174.216 174.090 0.041 0.000 1.275 318 c CA -0.270 56.090 56.329 0.051 0.000 2.056 318 c CB -0.762 41.771 42.510 0.039 0.000 2.506 318 c HN 0.852 nan 8.230 nan 0.000 0.560 319 I N 4.455 125.009 120.570 -0.026 0.000 2.690 319 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 319 I C -0.738 175.290 176.117 -0.148 0.000 1.313 319 I CA -0.127 61.075 61.300 -0.164 0.000 1.070 319 I CB 1.169 38.865 38.000 -0.507 0.000 1.323 319 I HN 0.668 nan 8.210 nan 0.000 0.432 320 E N 6.596 126.789 120.200 -0.012 0.000 2.313 320 E HA 0.328 4.678 4.350 -0.000 0.000 0.276 320 E C -1.782 174.858 176.600 0.066 0.000 1.031 320 E CA -0.222 56.244 56.400 0.110 0.000 0.857 320 E CB 1.345 31.203 29.700 0.263 0.000 1.040 320 E HN 0.415 nan 8.360 nan 0.000 0.408 321 Y N 0.714 121.065 120.300 0.085 0.000 2.425 321 Y HA 0.313 4.862 4.550 -0.000 0.000 0.344 321 Y C 0.222 176.079 175.900 -0.071 0.000 0.969 321 Y CA -0.986 57.131 58.100 0.028 0.000 1.052 321 Y CB 1.574 40.038 38.460 0.005 0.000 1.215 321 Y HN 0.223 nan 8.280 nan 0.000 0.451 322 R N 4.738 125.228 120.500 -0.016 0.000 2.216 322 R HA 0.288 4.628 4.340 -0.000 0.000 0.332 322 R C -2.645 173.644 176.300 -0.017 0.000 1.056 322 R CA -1.557 54.480 56.100 -0.105 0.000 0.901 322 R CB 0.614 30.722 30.300 -0.320 0.000 1.039 322 R HN 0.347 nan 8.270 nan 0.000 0.456 323 P HA 0.155 nan 4.420 nan 0.000 0.285 323 P C -1.144 176.262 177.300 0.176 0.000 1.269 323 P CA -0.732 62.392 63.100 0.040 0.000 0.844 323 P CB 1.228 32.928 31.700 -0.000 0.000 1.094 324 N N 2.271 121.052 118.700 0.135 0.000 2.438 324 N HA 0.200 4.940 4.740 -0.000 0.000 0.282 324 N C -1.776 173.726 175.510 -0.013 0.000 1.037 324 N CA -1.690 51.403 53.050 0.072 0.000 0.942 324 N CB 0.904 39.381 38.487 -0.018 0.000 1.136 324 N HN 0.232 nan 8.380 nan 0.000 0.481 325 P HA -0.204 nan 4.420 nan 0.000 0.216 325 P C 0.753 177.796 177.300 -0.429 0.000 1.154 325 P CA 1.603 64.226 63.100 -0.796 0.000 0.865 325 P CB 0.108 31.479 31.700 -0.548 0.000 0.789 326 N N -1.317 117.245 118.700 -0.231 0.000 2.573 326 N HA 0.039 4.779 4.740 -0.000 0.000 0.187 326 N C 0.496 175.933 175.510 -0.122 0.000 1.107 326 N CA 0.208 53.165 53.050 -0.156 0.000 0.918 326 N CB -0.265 38.156 38.487 -0.109 0.000 0.966 326 N HN 0.059 nan 8.380 nan 0.000 0.448 327 A N 0.263 123.021 122.820 -0.104 0.000 2.264 327 A HA 0.502 4.822 4.320 -0.000 0.000 0.304 327 A C 1.123 178.679 177.584 -0.047 0.000 1.100 327 A CA -0.607 51.390 52.037 -0.067 0.000 0.839 327 A CB 0.616 19.582 19.000 -0.056 0.000 1.121 327 A HN 0.383 nan 8.150 nan 0.000 0.496 328 M N 1.273 120.841 119.600 -0.053 0.000 2.216 328 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 328 M C 1.260 177.524 176.300 -0.060 0.000 1.080 328 M CA 2.027 57.292 55.300 -0.058 0.000 1.153 328 M CB -0.955 31.621 32.600 -0.039 0.000 1.356 328 M HN 0.513 nan 8.290 nan 0.000 0.432 329 L N -1.143 120.077 121.223 -0.005 0.000 2.642 329 L HA 0.025 4.365 4.340 -0.000 0.000 0.236 329 L C 2.198 179.075 176.870 0.011 0.000 1.169 329 L CA 1.421 56.302 54.840 0.069 0.000 0.851 329 L CB -2.844 39.248 42.059 0.055 0.000 0.968 329 L HN 0.474 nan 8.230 nan 0.000 0.453 330 Y N 1.052 121.270 120.300 -0.137 0.000 2.333 330 Y HA -0.257 4.293 4.550 -0.000 0.000 0.290 330 Y C 2.792 178.584 175.900 -0.181 0.000 1.144 330 Y CA 1.848 59.872 58.100 -0.128 0.000 1.228 330 Y CB -0.022 38.368 38.460 -0.117 0.000 0.985 330 Y HN 0.523 nan 8.280 nan 0.000 0.542 331 Q N -0.398 119.305 119.800 -0.162 0.000 2.226 331 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 331 Q C 0.933 176.667 176.000 -0.442 0.000 0.975 331 Q CA 1.592 57.177 55.803 -0.364 0.000 0.866 331 Q CB -0.427 27.928 28.738 -0.638 0.000 0.915 331 Q HN 0.622 nan 8.270 nan 0.000 0.440 332 F N 0.482 120.420 119.950 -0.021 0.000 2.692 332 F HA 0.302 4.829 4.527 -0.000 0.000 0.303 332 F C 1.290 177.068 175.800 -0.035 0.000 1.114 332 F CA -0.390 57.605 58.000 -0.010 0.000 1.361 332 F CB 0.237 39.241 39.000 0.005 0.000 1.063 332 F HN 0.048 nan 8.300 nan 0.000 0.550 333 G N -0.328 108.420 108.800 -0.086 0.000 2.599 333 G HA2 0.441 4.401 3.960 -0.000 0.000 0.264 333 G HA3 0.441 4.401 3.960 -0.000 0.000 0.264 333 G C -1.076 173.732 174.900 -0.153 0.000 1.200 333 G CA -0.006 44.934 45.100 -0.267 0.000 0.896 333 G HN 0.521 nan 8.290 nan 0.000 0.536 334 H N -2.720 116.295 119.070 -0.091 0.000 2.917 334 H HA 0.389 4.945 4.556 -0.000 0.000 0.299 334 H C -1.463 173.823 175.328 -0.070 0.000 1.418 334 H CA -1.101 54.908 56.048 -0.065 0.000 1.138 334 H CB 0.447 30.193 29.762 -0.027 0.000 1.830 334 H HN 0.326 nan 8.280 nan 0.000 0.514 335 D N 0.487 120.952 120.400 0.109 0.000 2.341 335 D HA 0.196 4.836 4.640 -0.000 0.000 0.245 335 D C 0.161 176.520 176.300 0.099 0.000 1.106 335 D CA -0.144 53.856 54.000 0.000 0.000 0.905 335 D CB 1.676 42.447 40.800 -0.049 0.000 1.202 335 D HN 0.497 nan 8.370 nan 0.000 0.426 336 S N 1.496 117.160 115.700 -0.061 0.000 2.572 336 S HA 0.186 4.656 4.470 -0.000 0.000 0.279 336 S C -2.432 172.139 174.600 -0.049 0.000 1.341 336 S CA -1.072 57.127 58.200 -0.001 0.000 1.043 336 S CB 0.494 63.666 63.200 -0.046 0.000 0.887 336 S HN 0.093 nan 8.310 nan 0.000 0.516 337 P HA 0.240 nan 4.420 nan 0.000 0.269 337 P C -2.406 174.829 177.300 -0.109 0.000 1.209 337 P CA -1.274 61.785 63.100 -0.068 0.000 0.776 337 P CB -0.108 31.549 31.700 -0.071 0.000 0.876 338 P HA 0.005 nan 4.420 nan 0.000 0.272 338 P C -0.233 177.004 177.300 -0.105 0.000 1.223 338 P CA -0.306 62.736 63.100 -0.097 0.000 0.784 338 P CB 0.456 32.112 31.700 -0.073 0.000 0.923 339 L N 2.255 123.421 121.223 -0.095 0.000 2.640 339 L HA -0.022 4.318 4.340 -0.000 0.000 0.280 339 L C 0.336 177.154 176.870 -0.086 0.000 1.229 339 L CA 1.076 55.858 54.840 -0.098 0.000 0.919 339 L CB -1.027 40.992 42.059 -0.067 0.000 1.168 339 L HN 0.351 nan 8.230 nan 0.000 0.496 340 D N 3.815 124.152 120.400 -0.106 0.000 2.456 340 D HA 0.052 4.692 4.640 -0.000 0.000 0.287 340 D C 0.808 177.077 176.300 -0.053 0.000 1.186 340 D CA -0.274 53.685 54.000 -0.069 0.000 0.916 340 D CB 0.760 41.516 40.800 -0.074 0.000 1.029 340 D HN 0.786 nan 8.370 nan 0.000 0.498 341 E N 1.259 121.440 120.200 -0.032 0.000 2.284 341 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 341 E C 1.351 177.961 176.600 0.016 0.000 1.008 341 E CA 1.278 57.672 56.400 -0.011 0.000 0.829 341 E CB 0.281 29.980 29.700 -0.003 0.000 0.744 341 E HN 0.344 nan 8.360 nan 0.000 0.491 342 V N 0.187 120.115 119.914 0.023 0.000 2.256 342 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 342 V C 2.352 178.499 176.094 0.088 0.000 1.036 342 V CA 1.521 63.851 62.300 0.050 0.000 1.008 342 V CB -1.147 30.704 31.823 0.047 0.000 0.648 342 V HN 0.444 nan 8.190 nan 0.000 0.453 343 A N 0.072 122.948 122.820 0.092 0.000 1.940 343 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 343 A C 2.206 179.924 177.584 0.222 0.000 1.190 343 A CA 2.148 54.291 52.037 0.176 0.000 0.647 343 A CB -0.795 18.290 19.000 0.142 0.000 0.821 343 A HN 0.513 nan 8.150 nan 0.000 0.457 344 L N -1.460 119.814 121.223 0.084 0.000 2.265 344 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 344 L C 2.592 179.606 176.870 0.241 0.000 1.117 344 L CA 1.416 56.323 54.840 0.111 0.000 0.782 344 L CB -0.441 41.612 42.059 -0.010 0.000 0.914 344 L HN 0.565 nan 8.230 nan 0.000 0.441 345 Q N -1.144 118.768 119.800 0.188 0.000 2.402 345 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 345 Q C 1.762 177.872 176.000 0.184 0.000 0.919 345 Q CA 0.271 56.176 55.803 0.170 0.000 0.923 345 Q CB 0.540 29.340 28.738 0.104 0.000 1.048 345 Q HN 0.358 nan 8.270 nan 0.000 0.515 346 E N -0.197 120.136 120.200 0.222 0.000 2.102 346 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 346 E C 1.526 178.280 176.600 0.256 0.000 0.971 346 E CA 0.520 57.029 56.400 0.182 0.000 0.821 346 E CB -0.320 29.483 29.700 0.171 0.000 0.777 346 E HN 0.320 nan 8.360 nan 0.000 0.460 347 Y N 2.401 122.902 120.300 0.335 0.000 2.096 347 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 347 Y C 2.376 178.532 175.900 0.427 0.000 1.192 347 Y CA 2.309 60.725 58.100 0.527 0.000 1.143 347 Y CB -0.054 38.800 38.460 0.657 0.000 0.963 347 Y HN -0.094 nan 8.280 nan 0.000 0.505 348 R N -0.449 120.294 120.500 0.406 0.000 2.066 348 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 348 R C 2.509 178.858 176.300 0.082 0.000 1.131 348 R CA 2.069 58.310 56.100 0.234 0.000 0.955 348 R CB -1.099 29.353 30.300 0.254 0.000 0.851 348 R HN 0.355 nan 8.270 nan 0.000 0.432 349 T N -0.038 114.555 114.554 0.065 0.000 2.770 349 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 349 T C 1.819 176.461 174.700 -0.097 0.000 1.039 349 T CA 1.405 63.502 62.100 -0.005 0.000 1.142 349 T CB -0.202 68.668 68.868 0.004 0.000 0.868 349 T HN -0.048 nan 8.240 nan 0.000 0.435 350 V N 2.035 121.835 119.914 -0.190 0.000 2.282 350 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 350 V C 2.848 178.684 176.094 -0.430 0.000 1.057 350 V CA 1.923 63.956 62.300 -0.446 0.000 1.032 350 V CB -1.351 29.920 31.823 -0.920 0.000 0.645 350 V HN 0.535 nan 8.190 nan 0.000 0.447 351 A N 0.163 122.813 122.820 -0.284 0.000 1.841 351 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 351 A C 2.429 179.987 177.584 -0.044 0.000 1.199 351 A CA 2.348 54.349 52.037 -0.058 0.000 0.621 351 A CB -0.748 18.236 19.000 -0.027 0.000 0.835 351 A HN 0.471 nan 8.150 nan 0.000 0.445 352 R N 0.033 120.514 120.500 -0.031 0.000 2.139 352 R HA -0.170 4.170 4.340 -0.000 0.000 0.243 352 R C 2.057 178.344 176.300 -0.021 0.000 1.145 352 R CA 2.131 58.225 56.100 -0.009 0.000 0.976 352 R CB -0.240 30.062 30.300 0.004 0.000 0.866 352 R HN 0.683 nan 8.270 nan 0.000 0.449 353 S N -0.580 115.086 115.700 -0.057 0.000 2.503 353 S HA 0.152 4.622 4.470 -0.000 0.000 0.215 353 S C 1.017 175.585 174.600 -0.054 0.000 1.003 353 S CA -0.387 57.780 58.200 -0.054 0.000 0.910 353 S CB 0.048 63.207 63.200 -0.070 0.000 0.790 353 S HN 0.112 nan 8.310 nan 0.000 0.514 354 L N 3.119 124.299 121.223 -0.072 0.000 2.473 354 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 354 L C -1.660 175.212 176.870 0.004 0.000 1.215 354 L CA -1.851 52.963 54.840 -0.042 0.000 0.823 354 L CB 0.010 42.048 42.059 -0.035 0.000 1.099 354 L HN 0.132 nan 8.230 nan 0.000 0.483 355 P HA 0.057 nan 4.420 nan 0.000 0.275 355 P C 0.811 178.142 177.300 0.051 0.000 1.266 355 P CA -0.491 62.633 63.100 0.040 0.000 0.793 355 P CB 0.792 32.516 31.700 0.040 0.000 1.074 356 V N -0.543 119.417 119.914 0.076 0.000 2.261 356 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 356 V C 1.343 177.453 176.094 0.026 0.000 1.047 356 V CA 2.560 64.911 62.300 0.086 0.000 1.015 356 V CB -1.403 30.514 31.823 0.156 0.000 0.642 356 V HN 0.901 nan 8.190 nan 0.000 0.446 357 A N -1.730 121.054 122.820 -0.060 0.000 2.515 357 A HA 0.806 5.126 4.320 -0.000 0.000 0.299 357 A C -1.387 175.911 177.584 -0.477 0.000 1.179 357 A CA 0.091 51.966 52.037 -0.269 0.000 0.656 357 A CB 1.949 20.695 19.000 -0.424 0.000 1.306 357 A HN 0.528 nan 8.150 nan 0.000 0.459 358 V N 0.395 119.947 119.914 -0.602 0.000 3.167 358 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 358 V C -1.066 174.812 176.094 -0.360 0.000 1.379 358 V CA -0.793 61.234 62.300 -0.454 0.000 1.019 358 V CB 1.861 33.606 31.823 -0.130 0.000 1.115 358 V HN 1.205 nan 8.190 nan 0.000 0.442 359 I N 3.597 124.079 120.570 -0.146 0.000 2.993 359 I HA 0.138 4.308 4.170 -0.000 0.000 0.301 359 I C 1.777 177.844 176.117 -0.083 0.000 1.229 359 I CA 0.735 62.016 61.300 -0.032 0.000 1.435 359 I CB -0.084 37.941 38.000 0.041 0.000 1.328 359 I HN 0.861 nan 8.210 nan 0.000 0.584 360 A N 5.391 128.141 122.820 -0.118 0.000 1.884 360 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 360 A C 2.458 180.007 177.584 -0.057 0.000 1.197 360 A CA 2.848 54.786 52.037 -0.165 0.000 0.637 360 A CB -1.136 17.723 19.000 -0.235 0.000 0.827 360 A HN 1.086 nan 8.150 nan 0.000 0.450 361 A N -0.706 122.093 122.820 -0.034 0.000 1.870 361 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 361 A C 1.909 179.472 177.584 -0.034 0.000 1.224 361 A CA 1.970 54.000 52.037 -0.012 0.000 0.650 361 A CB -0.971 18.021 19.000 -0.014 0.000 0.836 361 A HN 0.686 nan 8.150 nan 0.000 0.454 362 Q N 0.358 120.127 119.800 -0.052 0.000 2.576 362 Q HA -0.117 4.223 4.340 -0.000 0.000 0.219 362 Q C 1.228 177.139 176.000 -0.148 0.000 0.976 362 Q CA 0.546 56.305 55.803 -0.072 0.000 0.977 362 Q CB -0.402 28.303 28.738 -0.054 0.000 0.988 362 Q HN 0.897 nan 8.270 nan 0.000 0.555 363 N N -0.563 118.011 118.700 -0.210 0.000 2.446 363 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 363 N C 1.330 176.672 175.510 -0.281 0.000 1.054 363 N CA 0.964 53.723 53.050 -0.484 0.000 0.905 363 N CB 0.121 38.218 38.487 -0.650 0.000 0.973 363 N HN 0.174 nan 8.380 nan 0.000 0.448 364 A N 0.663 123.423 122.820 -0.101 0.000 1.970 364 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 364 A C 2.295 179.906 177.584 0.045 0.000 1.170 364 A CA 0.932 52.970 52.037 0.002 0.000 0.645 364 A CB -0.516 18.479 19.000 -0.010 0.000 0.816 364 A HN 0.349 nan 8.150 nan 0.000 0.447 365 S N -0.139 115.556 115.700 -0.009 0.000 2.447 365 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 365 S C 1.944 176.549 174.600 0.008 0.000 1.006 365 S CA 1.165 59.365 58.200 -0.001 0.000 0.957 365 S CB -0.335 62.848 63.200 -0.027 0.000 0.773 365 S HN 0.442 nan 8.310 nan 0.000 0.507 366 M N 0.837 120.424 119.600 -0.022 0.000 2.471 366 M HA -0.227 4.252 4.480 -0.000 0.000 0.260 366 M C 1.826 178.212 176.300 0.144 0.000 1.065 366 M CA 1.741 57.046 55.300 0.009 0.000 1.075 366 M CB -1.490 31.057 32.600 -0.089 0.000 1.258 366 M HN 0.589 nan 8.290 nan 0.000 0.457 367 W N 1.115 122.367 121.300 -0.079 0.000 2.315 367 W HA -0.262 4.398 4.660 -0.000 0.000 0.323 367 W C 1.934 178.411 176.519 -0.069 0.000 1.233 367 W CA 1.167 58.451 57.345 -0.101 0.000 1.267 367 W CB -0.166 29.190 29.460 -0.173 0.000 1.160 367 W HN 0.277 nan 8.180 nan 0.000 0.474 368 E N 0.106 120.308 120.200 0.004 0.000 2.331 368 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 368 E C 1.974 178.470 176.600 -0.174 0.000 1.008 368 E CA 1.075 57.375 56.400 -0.166 0.000 0.843 368 E CB -0.413 29.258 29.700 -0.050 0.000 0.761 368 E HN 0.468 nan 8.360 nan 0.000 0.507 369 R N 0.431 120.865 120.500 -0.109 0.000 2.057 369 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 369 R C 2.382 178.579 176.300 -0.171 0.000 1.136 369 R CA 0.803 56.836 56.100 -0.111 0.000 0.968 369 R CB -0.070 30.192 30.300 -0.064 0.000 0.863 369 R HN -0.020 nan 8.270 nan 0.000 0.433 370 V N 2.134 121.950 119.914 -0.164 0.000 2.231 370 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 370 V C 2.299 178.172 176.094 -0.368 0.000 1.054 370 V CA 2.122 64.282 62.300 -0.232 0.000 1.015 370 V CB -0.604 31.189 31.823 -0.050 0.000 0.638 370 V HN 0.373 nan 8.190 nan 0.000 0.444 371 K N 0.959 120.979 120.400 -0.633 0.000 2.001 371 K HA -0.265 4.055 4.320 -0.000 0.000 0.223 371 K C 2.376 178.767 176.600 -0.349 0.000 1.055 371 K CA 2.415 58.315 56.287 -0.646 0.000 0.965 371 K CB -0.682 31.334 32.500 -0.806 0.000 0.730 371 K HN 0.652 nan 8.250 nan 0.000 0.449 372 S N 0.839 116.373 115.700 -0.276 0.000 2.461 372 S HA -0.171 4.299 4.470 -0.000 0.000 0.246 372 S C 1.866 176.377 174.600 -0.148 0.000 1.007 372 S CA 1.331 59.423 58.200 -0.180 0.000 0.976 372 S CB -0.717 62.398 63.200 -0.141 0.000 0.763 372 S HN 0.267 nan 8.310 nan 0.000 0.508 373 I N 0.698 121.168 120.570 -0.168 0.000 2.480 373 I HA 0.009 4.179 4.170 -0.000 0.000 0.251 373 I C 2.295 178.339 176.117 -0.122 0.000 1.124 373 I CA 0.740 61.958 61.300 -0.137 0.000 1.444 373 I CB -0.362 37.544 38.000 -0.158 0.000 1.098 373 I HN 0.275 nan 8.210 nan 0.000 0.428 374 I N 1.206 121.690 120.570 -0.145 0.000 2.163 374 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 374 I C 2.423 178.491 176.117 -0.083 0.000 1.081 374 I CA 1.544 62.783 61.300 -0.102 0.000 1.353 374 I CB -0.430 37.503 38.000 -0.112 0.000 1.054 374 I HN 0.131 nan 8.210 nan 0.000 0.407 375 K N 0.205 120.542 120.400 -0.105 0.000 2.209 375 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 375 K C 2.292 178.854 176.600 -0.062 0.000 1.048 375 K CA 1.493 57.731 56.287 -0.081 0.000 0.940 375 K CB -0.173 32.270 32.500 -0.095 0.000 0.729 375 K HN 0.166 nan 8.250 nan 0.000 0.451 376 S N -0.186 115.473 115.700 -0.067 0.000 2.446 376 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 376 S C 1.942 176.518 174.600 -0.040 0.000 1.016 376 S CA 0.988 59.156 58.200 -0.052 0.000 0.943 376 S CB 0.019 63.184 63.200 -0.058 0.000 0.786 376 S HN 0.214 nan 8.310 nan 0.000 0.508 377 S N 0.195 115.870 115.700 -0.041 0.000 2.446 377 S HA 0.200 4.670 4.470 -0.000 0.000 0.225 377 S C 1.310 175.900 174.600 -0.017 0.000 1.016 377 S CA 0.232 58.416 58.200 -0.026 0.000 0.943 377 S CB -0.199 62.986 63.200 -0.024 0.000 0.786 377 S HN 0.418 nan 8.310 nan 0.000 0.508 378 L N 1.345 122.554 121.223 -0.022 0.000 2.591 378 L HA 0.444 4.784 4.340 -0.000 0.000 0.228 378 L C 1.935 178.795 176.870 -0.017 0.000 1.133 378 L CA 0.589 55.420 54.840 -0.015 0.000 0.880 378 L CB -0.481 41.567 42.059 -0.018 0.000 1.033 378 L HN 0.353 nan 8.230 nan 0.000 0.450 379 A N -1.276 121.531 122.820 -0.021 0.000 2.132 379 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 379 A C 2.343 179.919 177.584 -0.014 0.000 1.154 379 A CA 0.828 52.853 52.037 -0.019 0.000 0.753 379 A CB -0.300 18.686 19.000 -0.024 0.000 0.826 379 A HN 0.299 nan 8.150 nan 0.000 0.469 380 A N -0.242 122.572 122.820 -0.011 0.000 2.067 380 A HA 0.457 4.777 4.320 -0.000 0.000 0.219 380 A C 1.439 179.020 177.584 -0.004 0.000 1.158 380 A CA 1.311 53.343 52.037 -0.007 0.000 0.661 380 A CB -0.496 18.502 19.000 -0.005 0.000 0.801 380 A HN 0.892 nan 8.150 nan 0.000 0.452 381 A N 0.000 122.818 122.820 -0.004 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 381 A CB 0.000 19.000 19.000 0.001 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486