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 1ioi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MELEAVKVAI DATA SEQUENCE EVALEELL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 K N 1.594 122.044 120.400 0.083 0.000 2.378 2 K HA 0.845 5.165 4.320 -0.000 0.000 0.252 2 K C -1.405 175.279 176.600 0.140 0.000 0.931 2 K CA -0.747 55.651 56.287 0.184 0.000 0.794 2 K CB 3.105 35.665 32.500 0.100 0.000 1.181 2 K HN 0.456 nan 8.250 nan 0.000 0.425 3 V N 4.404 124.456 119.914 0.231 0.000 2.525 3 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 3 V C -0.507 175.707 176.094 0.201 0.000 1.034 3 V CA -0.881 61.495 62.300 0.126 0.000 0.863 3 V CB 1.757 33.611 31.823 0.051 0.000 0.999 3 V HN 0.670 nan 8.190 nan 0.000 0.423 4 L N 5.402 126.654 121.223 0.048 0.000 2.312 4 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 4 L C -0.972 175.817 176.870 -0.136 0.000 1.070 4 L CA -0.387 54.440 54.840 -0.022 0.000 0.805 4 L CB 1.864 43.855 42.059 -0.113 0.000 1.174 4 L HN 0.422 nan 8.230 nan 0.000 0.434 5 V N 2.489 122.319 119.914 -0.141 0.000 2.577 5 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 5 V C 0.008 175.971 176.094 -0.219 0.000 1.042 5 V CA -0.555 61.619 62.300 -0.210 0.000 0.872 5 V CB 2.219 33.965 31.823 -0.127 0.000 0.998 5 V HN 0.890 nan 8.190 nan 0.000 0.423 6 T N 1.424 115.780 114.554 -0.329 0.000 2.932 6 T HA 0.946 5.296 4.350 -0.000 0.000 0.289 6 T C -0.023 174.518 174.700 -0.265 0.000 1.039 6 T CA -0.333 61.601 62.100 -0.277 0.000 1.024 6 T CB 2.212 70.914 68.868 -0.276 0.000 1.090 6 T HN 1.067 nan 8.240 nan 0.000 0.496 7 G N 0.086 108.742 108.800 -0.241 0.000 2.708 7 G HA2 0.675 4.635 3.960 -0.000 0.000 0.289 7 G HA3 0.675 4.635 3.960 -0.000 0.000 0.289 7 G C -1.900 172.872 174.900 -0.215 0.000 1.416 7 G CA -1.001 44.012 45.100 -0.144 0.000 0.829 7 G HN 0.605 nan 8.290 nan 0.000 0.480 8 F N 0.193 120.202 119.950 0.098 0.000 2.538 8 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 8 F C 0.852 176.738 175.800 0.143 0.000 1.066 8 F CA -0.799 57.264 58.000 0.104 0.000 0.946 8 F CB 1.947 40.994 39.000 0.079 0.000 1.199 8 F HN 0.693 nan 8.300 nan 0.000 0.473 9 E N 2.805 123.205 120.200 0.335 0.000 2.422 9 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 9 E C -2.619 174.196 176.600 0.360 0.000 1.108 9 E CA -1.716 54.844 56.400 0.267 0.000 0.943 9 E CB -0.107 29.712 29.700 0.199 0.000 0.961 9 E HN 0.147 nan 8.360 nan 0.000 0.443 10 P HA -0.001 nan 4.420 nan 0.000 0.268 10 P C -0.986 176.470 177.300 0.259 0.000 1.205 10 P CA 0.217 63.449 63.100 0.221 0.000 0.771 10 P CB 0.092 31.840 31.700 0.080 0.000 0.858 11 F N -2.394 117.606 119.950 0.083 0.000 2.675 11 F HA 0.709 5.236 4.527 -0.000 0.000 0.324 11 F C 0.932 176.773 175.800 0.069 0.000 1.106 11 F CA -1.350 56.693 58.000 0.073 0.000 0.970 11 F CB -0.163 38.883 39.000 0.076 0.000 1.385 11 F HN 0.494 nan 8.300 nan 0.000 0.489 12 G N 0.371 109.244 108.800 0.121 0.000 2.467 12 G HA2 0.239 4.199 3.960 -0.000 0.000 0.302 12 G HA3 0.239 4.199 3.960 -0.000 0.000 0.302 12 G C 1.115 175.963 174.900 -0.087 0.000 0.930 12 G CA 1.059 46.170 45.100 0.019 0.000 1.008 12 G HN 2.513 nan 8.290 nan 0.000 0.512 13 G N -1.810 106.947 108.800 -0.072 0.000 2.176 13 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 13 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 13 G C 0.205 175.048 174.900 -0.094 0.000 0.979 13 G CA 0.537 45.598 45.100 -0.065 0.000 0.641 13 G HN 0.777 nan 8.290 nan 0.000 0.530 14 E N 0.377 120.471 120.200 -0.176 0.000 2.338 14 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 14 E C 1.113 177.667 176.600 -0.076 0.000 1.029 14 E CA -0.568 55.745 56.400 -0.145 0.000 0.872 14 E CB 1.162 30.704 29.700 -0.263 0.000 1.015 14 E HN 0.112 nan 8.360 nan 0.000 0.417 15 K N 1.784 122.160 120.400 -0.040 0.000 2.296 15 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 15 K C 0.620 177.223 176.600 0.006 0.000 1.048 15 K CA 0.330 56.608 56.287 -0.015 0.000 0.966 15 K CB 0.347 32.836 32.500 -0.018 0.000 0.754 15 K HN 0.466 nan 8.250 nan 0.000 0.466 16 I N 0.349 120.929 120.570 0.017 0.000 2.827 16 I HA 0.288 4.458 4.170 -0.000 0.000 0.298 16 I C -2.124 174.049 176.117 0.094 0.000 1.235 16 I CA -0.722 60.609 61.300 0.053 0.000 1.021 16 I CB 2.251 40.277 38.000 0.042 0.000 1.259 16 I HN -0.140 nan 8.210 nan 0.000 0.427 17 N N 8.194 126.979 118.700 0.143 0.000 2.491 17 N HA 0.471 5.211 4.740 -0.000 0.000 0.274 17 N C -2.190 173.449 175.510 0.216 0.000 1.023 17 N CA -1.983 51.202 53.050 0.224 0.000 0.902 17 N CB 2.397 41.076 38.487 0.319 0.000 1.267 17 N HN 0.328 nan 8.380 nan 0.000 0.503 18 P HA -0.128 nan 4.420 nan 0.000 0.222 18 P C 1.029 178.506 177.300 0.295 0.000 1.142 18 P CA 1.302 64.574 63.100 0.287 0.000 0.788 18 P CB 0.100 31.999 31.700 0.332 0.000 0.767 19 T N -3.433 111.268 114.554 0.246 0.000 3.014 19 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 19 T C 1.867 176.652 174.700 0.143 0.000 1.078 19 T CA 0.552 62.767 62.100 0.191 0.000 1.135 19 T CB -0.584 68.421 68.868 0.228 0.000 0.895 19 T HN 0.163 nan 8.240 nan 0.000 0.480 20 E N 1.500 121.795 120.200 0.158 0.000 2.038 20 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 20 E C 2.528 179.182 176.600 0.089 0.000 1.000 20 E CA 1.045 57.510 56.400 0.109 0.000 0.803 20 E CB -0.198 29.576 29.700 0.124 0.000 0.750 20 E HN 0.534 nan 8.360 nan 0.000 0.448 21 R N 0.325 120.888 120.500 0.104 0.000 2.096 21 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 21 R C 2.407 178.821 176.300 0.190 0.000 1.127 21 R CA 1.440 57.589 56.100 0.082 0.000 0.968 21 R CB -0.271 30.007 30.300 -0.038 0.000 0.861 21 R HN 0.285 nan 8.270 nan 0.000 0.440 22 I N 0.817 121.544 120.570 0.262 0.000 2.286 22 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 22 I C 2.568 178.724 176.117 0.065 0.000 1.115 22 I CA 1.242 62.647 61.300 0.175 0.000 1.392 22 I CB -0.348 37.705 38.000 0.088 0.000 1.065 22 I HN 0.284 nan 8.210 nan 0.000 0.418 23 A N 0.780 123.621 122.820 0.034 0.000 1.902 23 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 23 A C 2.327 179.913 177.584 0.003 0.000 1.181 23 A CA 1.600 53.632 52.037 -0.009 0.000 0.623 23 A CB -0.408 18.576 19.000 -0.027 0.000 0.818 23 A HN 0.313 nan 8.150 nan 0.000 0.443 24 K N -0.746 119.668 120.400 0.023 0.000 2.217 24 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 24 K C 0.927 177.537 176.600 0.017 0.000 1.051 24 K CA 1.269 57.566 56.287 0.017 0.000 0.952 24 K CB -0.138 32.373 32.500 0.019 0.000 0.736 24 K HN 0.358 nan 8.250 nan 0.000 0.453 25 D N 0.550 120.975 120.400 0.042 0.000 2.289 25 D HA 0.001 4.641 4.640 -0.000 0.000 0.207 25 D C 1.401 177.709 176.300 0.012 0.000 0.966 25 D CA 0.667 54.694 54.000 0.045 0.000 0.868 25 D CB 0.244 41.113 40.800 0.114 0.000 0.943 25 D HN 0.086 nan 8.370 nan 0.000 0.514 26 L N 0.083 121.303 121.223 -0.005 0.000 2.607 26 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 26 L C 0.345 177.175 176.870 -0.068 0.000 1.123 26 L CA -0.193 54.625 54.840 -0.037 0.000 0.890 26 L CB 0.324 42.359 42.059 -0.040 0.000 1.103 26 L HN -0.187 nan 8.230 nan 0.000 0.468 27 D N 0.530 120.897 120.400 -0.056 0.000 2.343 27 D HA 0.321 4.961 4.640 -0.000 0.000 0.255 27 D C 1.167 177.396 176.300 -0.118 0.000 1.187 27 D CA 1.067 55.017 54.000 -0.083 0.000 0.875 27 D CB 0.949 41.726 40.800 -0.039 0.000 1.136 27 D HN 0.235 nan 8.370 nan 0.000 0.469 28 G N 3.139 111.808 108.800 -0.218 0.000 2.159 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 28 G C 0.633 175.419 174.900 -0.189 0.000 0.977 28 G CA 0.428 45.388 45.100 -0.233 0.000 0.652 28 G HN 0.740 nan 8.290 nan 0.000 0.531 29 I N -2.779 117.692 120.570 -0.166 0.000 3.078 29 I HA 0.880 5.050 4.170 -0.000 0.000 0.318 29 I C 0.058 176.093 176.117 -0.135 0.000 1.016 29 I CA -1.140 60.089 61.300 -0.119 0.000 1.130 29 I CB 1.159 39.111 38.000 -0.080 0.000 1.397 29 I HN -0.055 nan 8.210 nan 0.000 0.570 30 K N 2.805 123.147 120.400 -0.096 0.000 2.468 30 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 30 K C -1.426 175.138 176.600 -0.059 0.000 0.932 30 K CA -0.498 55.738 56.287 -0.085 0.000 0.794 30 K CB 2.561 35.017 32.500 -0.074 0.000 1.241 30 K HN 0.539 nan 8.250 nan 0.000 0.428 31 I N 3.210 123.750 120.570 -0.050 0.000 2.412 31 I HA 0.213 4.383 4.170 -0.000 0.000 0.279 31 I C 0.867 176.967 176.117 -0.029 0.000 1.063 31 I CA 0.039 61.317 61.300 -0.037 0.000 1.193 31 I CB 0.700 38.679 38.000 -0.035 0.000 1.370 31 I HN 1.016 nan 8.210 nan 0.000 0.479 32 G N 5.418 114.201 108.800 -0.027 0.000 2.543 32 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.286 32 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.286 32 G C 0.908 175.793 174.900 -0.024 0.000 1.153 32 G CA 0.451 45.538 45.100 -0.022 0.000 0.968 32 G HN 0.665 nan 8.290 nan 0.000 0.544 33 D N 1.631 122.020 120.400 -0.018 0.000 2.149 33 D HA 0.176 4.816 4.640 -0.000 0.000 0.198 33 D C 1.443 177.734 176.300 -0.015 0.000 0.990 33 D CA 1.675 55.666 54.000 -0.015 0.000 0.839 33 D CB -0.586 40.208 40.800 -0.010 0.000 0.948 33 D HN 1.363 nan 8.370 nan 0.000 0.460 34 A N 0.867 123.677 122.820 -0.016 0.000 2.362 34 A HA 0.181 4.501 4.320 -0.000 0.000 0.276 34 A C 0.242 177.807 177.584 -0.033 0.000 1.153 34 A CA -0.397 51.635 52.037 -0.009 0.000 0.813 34 A CB 0.897 19.893 19.000 -0.006 0.000 1.081 34 A HN 0.055 nan 8.150 nan 0.000 0.507 35 Q N 1.619 121.404 119.800 -0.024 0.000 2.267 35 Q HA 0.457 4.797 4.340 -0.000 0.000 0.255 35 Q C -0.885 175.015 176.000 -0.166 0.000 0.923 35 Q CA -0.055 55.663 55.803 -0.140 0.000 0.925 35 Q CB 1.480 30.130 28.738 -0.146 0.000 1.195 35 Q HN 0.504 nan 8.270 nan 0.000 0.417 36 V N 4.828 124.558 119.914 -0.307 0.000 2.483 36 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 36 V C -0.675 175.117 176.094 -0.504 0.000 1.035 36 V CA -0.564 61.603 62.300 -0.220 0.000 0.896 36 V CB 1.170 32.918 31.823 -0.125 0.000 0.986 36 V HN 0.547 nan 8.190 nan 0.000 0.447 37 F N 1.799 121.714 119.950 -0.059 0.000 2.518 37 F HA 0.760 5.287 4.527 -0.000 0.000 0.323 37 F C 0.627 176.381 175.800 -0.076 0.000 1.129 37 F CA -0.675 57.290 58.000 -0.059 0.000 0.920 37 F CB 2.203 41.167 39.000 -0.059 0.000 1.160 37 F HN 0.566 nan 8.300 nan 0.000 0.440 38 G N 3.535 112.381 108.800 0.076 0.000 2.487 38 G HA2 0.717 4.677 3.960 -0.000 0.000 0.314 38 G HA3 0.717 4.677 3.960 -0.000 0.000 0.314 38 G C -0.939 173.971 174.900 0.016 0.000 1.267 38 G CA -0.724 44.384 45.100 0.013 0.000 0.937 38 G HN 0.368 nan 8.290 nan 0.000 0.481 39 R N 1.487 121.973 120.500 -0.023 0.000 2.686 39 R HA 0.507 4.847 4.340 -0.000 0.000 0.283 39 R C -1.224 175.032 176.300 -0.073 0.000 0.978 39 R CA -0.843 55.239 56.100 -0.031 0.000 0.897 39 R CB 2.348 32.631 30.300 -0.029 0.000 1.192 39 R HN 0.327 nan 8.270 nan 0.000 0.457 40 V N 4.473 124.355 119.914 -0.052 0.000 2.370 40 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 40 V C 0.306 176.353 176.094 -0.078 0.000 1.029 40 V CA -0.684 61.577 62.300 -0.064 0.000 0.870 40 V CB 1.415 33.239 31.823 0.001 0.000 0.984 40 V HN 0.467 nan 8.190 nan 0.000 0.451 41 L N 7.497 128.615 121.223 -0.175 0.000 2.379 41 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 41 L C -2.022 174.875 176.870 0.046 0.000 1.084 41 L CA -1.888 52.884 54.840 -0.114 0.000 0.802 41 L CB 1.275 43.184 42.059 -0.251 0.000 1.175 41 L HN 0.412 nan 8.230 nan 0.000 0.448 42 P HA -0.016 nan 4.420 nan 0.000 0.269 42 P C -0.413 176.996 177.300 0.182 0.000 1.209 42 P CA -0.141 63.038 63.100 0.131 0.000 0.776 42 P CB 1.045 32.790 31.700 0.076 0.000 0.876 43 V N 3.819 123.791 119.914 0.096 0.000 2.112 43 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 43 V C 0.311 176.243 176.094 -0.270 0.000 1.465 43 V CA 0.019 62.222 62.300 -0.161 0.000 1.419 43 V CB -0.028 31.695 31.823 -0.168 0.000 1.409 43 V HN 0.284 nan 8.190 nan 0.000 0.495 44 V N 2.980 122.736 119.914 -0.264 0.000 2.577 44 V HA 0.405 4.525 4.120 -0.000 0.000 0.294 44 V C -0.271 175.678 176.094 -0.242 0.000 1.052 44 V CA -0.839 61.332 62.300 -0.215 0.000 0.891 44 V CB 1.666 33.465 31.823 -0.040 0.000 1.017 44 V HN 0.478 nan 8.190 nan 0.000 0.436 45 F N 3.606 123.390 119.950 -0.276 0.000 2.629 45 F HA 0.412 4.939 4.527 -0.000 0.000 0.369 45 F C 1.652 177.390 175.800 -0.104 0.000 1.125 45 F CA 2.329 60.083 58.000 -0.411 0.000 1.330 45 F CB 0.591 39.330 39.000 -0.435 0.000 1.071 45 F HN 0.840 nan 8.300 nan 0.000 0.595 46 G N 2.121 111.080 108.800 0.265 0.000 5.219 46 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 46 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 46 G C 1.326 176.354 174.900 0.213 0.000 1.495 46 G CA 0.289 45.538 45.100 0.248 0.000 0.988 46 G HN 0.597 nan 8.290 nan 0.000 0.707 47 K N 1.270 121.754 120.400 0.140 0.000 2.074 47 K HA 0.004 4.324 4.320 -0.000 0.000 0.209 47 K C 2.958 179.637 176.600 0.132 0.000 1.048 47 K CA 2.224 58.577 56.287 0.110 0.000 0.926 47 K CB -0.439 32.106 32.500 0.074 0.000 0.713 47 K HN 0.719 nan 8.250 nan 0.000 0.444 48 A N 1.444 124.370 122.820 0.177 0.000 1.940 48 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 48 A C 2.018 179.725 177.584 0.206 0.000 1.176 48 A CA 1.782 53.948 52.037 0.215 0.000 0.631 48 A CB -0.411 18.777 19.000 0.314 0.000 0.814 48 A HN 0.327 nan 8.150 nan 0.000 0.446 49 K N -0.363 120.193 120.400 0.260 0.000 2.025 49 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 49 K C 2.125 178.761 176.600 0.060 0.000 1.049 49 K CA 1.523 57.862 56.287 0.086 0.000 0.933 49 K CB -0.189 32.361 32.500 0.085 0.000 0.714 49 K HN 0.616 nan 8.250 nan 0.000 0.438 50 E N 0.300 120.554 120.200 0.090 0.000 2.007 50 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 50 E C 1.984 178.613 176.600 0.047 0.000 0.999 50 E CA 1.742 58.182 56.400 0.067 0.000 0.811 50 E CB -0.036 29.710 29.700 0.077 0.000 0.762 50 E HN 0.130 nan 8.360 nan 0.000 0.450 51 V N 2.615 122.559 119.914 0.049 0.000 2.282 51 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 51 V C 2.551 178.652 176.094 0.011 0.000 1.057 51 V CA 1.835 64.153 62.300 0.030 0.000 1.032 51 V CB -0.689 31.154 31.823 0.034 0.000 0.645 51 V HN 0.463 nan 8.190 nan 0.000 0.447 52 L N -0.140 121.090 121.223 0.011 0.000 2.141 52 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 52 L C 2.351 179.192 176.870 -0.047 0.000 1.094 52 L CA 2.002 56.831 54.840 -0.018 0.000 0.763 52 L CB -0.552 41.495 42.059 -0.021 0.000 0.908 52 L HN 0.467 nan 8.230 nan 0.000 0.437 53 E N -0.082 120.108 120.200 -0.017 0.000 2.112 53 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 53 E C 2.049 178.656 176.600 0.013 0.000 0.979 53 E CA 0.709 57.110 56.400 0.002 0.000 0.814 53 E CB 0.183 29.919 29.700 0.061 0.000 0.762 53 E HN 0.466 nan 8.360 nan 0.000 0.460 54 K N 0.177 120.585 120.400 0.014 0.000 2.020 54 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 54 K C 2.254 178.844 176.600 -0.016 0.000 1.050 54 K CA 1.966 58.259 56.287 0.009 0.000 0.929 54 K CB -0.260 32.246 32.500 0.009 0.000 0.714 54 K HN 0.028 nan 8.250 nan 0.000 0.443 55 T N 1.671 116.202 114.554 -0.037 0.000 2.684 55 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 55 T C 1.830 176.473 174.700 -0.095 0.000 1.036 55 T CA 1.181 63.241 62.100 -0.067 0.000 1.148 55 T CB -0.205 68.627 68.868 -0.060 0.000 0.863 55 T HN 0.103 nan 8.240 nan 0.000 0.436 56 L N 0.365 121.522 121.223 -0.110 0.000 2.141 56 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 56 L C 2.772 179.677 176.870 0.058 0.000 1.094 56 L CA 1.063 55.826 54.840 -0.128 0.000 0.763 56 L CB -0.361 41.409 42.059 -0.481 0.000 0.908 56 L HN 0.165 nan 8.230 nan 0.000 0.437 57 E N 0.052 120.292 120.200 0.067 0.000 2.028 57 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 57 E C 2.102 178.706 176.600 0.006 0.000 0.988 57 E CA 1.133 57.612 56.400 0.131 0.000 0.799 57 E CB -0.047 29.716 29.700 0.104 0.000 0.755 57 E HN 0.278 nan 8.360 nan 0.000 0.447 58 E N 0.304 120.480 120.200 -0.039 0.000 2.047 58 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 58 E C 2.096 178.598 176.600 -0.164 0.000 0.987 58 E CA 1.188 57.537 56.400 -0.085 0.000 0.799 58 E CB -0.168 29.492 29.700 -0.066 0.000 0.752 58 E HN 0.356 nan 8.360 nan 0.000 0.449 59 I N 0.398 120.826 120.570 -0.237 0.000 2.585 59 I HA -0.079 4.091 4.170 -0.000 0.000 0.254 59 I C 0.590 176.517 176.117 -0.316 0.000 1.129 59 I CA 0.303 61.355 61.300 -0.414 0.000 1.455 59 I CB 0.031 37.621 38.000 -0.685 0.000 1.111 59 I HN -0.034 nan 8.210 nan 0.000 0.433 60 K N 0.949 121.221 120.400 -0.212 0.000 3.451 60 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 60 K C -2.270 174.228 176.600 -0.171 0.000 0.944 60 K CA -0.163 55.949 56.287 -0.292 0.000 0.734 60 K CB -1.625 30.490 32.500 -0.643 0.000 1.437 60 K HN 0.313 nan 8.250 nan 0.000 0.454 61 P HA 0.017 nan 4.420 nan 0.000 0.272 61 P C 0.028 177.349 177.300 0.035 0.000 1.230 61 P CA -0.043 63.031 63.100 -0.042 0.000 0.788 61 P CB 0.689 32.350 31.700 -0.064 0.000 0.949 62 D N 0.613 121.026 120.400 0.021 0.000 2.213 62 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 62 D C 0.661 176.977 176.300 0.027 0.000 0.961 62 D CA 1.248 55.268 54.000 0.033 0.000 0.853 62 D CB 0.406 41.218 40.800 0.020 0.000 0.967 62 D HN 0.363 nan 8.370 nan 0.000 0.496 63 I N 0.618 121.197 120.570 0.014 0.000 2.499 63 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 63 I C -0.898 175.207 176.117 -0.021 0.000 1.048 63 I CA -0.778 60.521 61.300 -0.001 0.000 1.062 63 I CB 2.342 40.339 38.000 -0.006 0.000 1.238 63 I HN -0.234 nan 8.210 nan 0.000 0.426 64 A N 7.589 130.393 122.820 -0.026 0.000 2.318 64 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 64 A C -1.025 176.482 177.584 -0.129 0.000 1.159 64 A CA -0.396 51.591 52.037 -0.083 0.000 0.799 64 A CB 0.953 19.973 19.000 0.033 0.000 1.194 64 A HN 0.463 nan 8.150 nan 0.000 0.479 65 I N 3.662 124.037 120.570 -0.325 0.000 2.439 65 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 65 I C -0.514 175.245 176.117 -0.597 0.000 1.021 65 I CA -0.625 60.482 61.300 -0.320 0.000 1.091 65 I CB 1.076 38.953 38.000 -0.205 0.000 1.242 65 I HN 0.608 nan 8.210 nan 0.000 0.439 66 H N 5.278 124.127 119.070 -0.368 0.000 2.459 66 H HA 0.699 5.255 4.556 -0.000 0.000 0.332 66 H C -0.692 173.876 175.328 -1.267 0.000 1.094 66 H CA -0.587 55.093 56.048 -0.614 0.000 1.224 66 H CB 2.657 32.203 29.762 -0.360 0.000 1.449 66 H HN 0.227 nan 8.280 nan 0.000 0.484 67 V N 1.825 121.242 119.914 -0.828 0.000 2.656 67 V HA 0.686 4.806 4.120 -0.000 0.000 0.307 67 V C 0.429 176.460 176.094 -0.104 0.000 1.051 67 V CA -0.863 61.090 62.300 -0.577 0.000 0.893 67 V CB 2.061 33.736 31.823 -0.247 0.000 0.999 67 V HN 0.958 nan 8.190 nan 0.000 0.426 68 G N 2.098 111.026 108.800 0.213 0.000 2.690 68 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 68 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 68 G C -1.560 173.653 174.900 0.521 0.000 1.399 68 G CA -0.843 44.604 45.100 0.579 0.000 0.890 68 G HN 0.711 nan 8.290 nan 0.000 0.485 69 L N 1.533 123.020 121.223 0.441 0.000 2.369 69 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 69 L C 0.628 177.641 176.870 0.239 0.000 1.108 69 L CA -0.448 54.591 54.840 0.332 0.000 0.852 69 L CB 0.927 43.222 42.059 0.394 0.000 1.169 69 L HN 0.594 nan 8.230 nan 0.000 0.452 70 A N 7.428 130.287 122.820 0.066 0.000 2.969 70 A HA 0.495 4.815 4.320 -0.000 0.000 0.328 70 A C -2.338 175.112 177.584 -0.223 0.000 1.355 70 A CA -1.503 50.424 52.037 -0.183 0.000 1.018 70 A CB -0.217 18.597 19.000 -0.310 0.000 1.159 70 A HN 0.512 nan 8.150 nan 0.000 0.505 71 P HA 0.167 nan 4.420 nan 0.000 0.258 71 P C 1.213 178.361 177.300 -0.254 0.000 1.172 71 P CA 2.166 64.852 63.100 -0.690 0.000 0.762 71 P CB 0.524 31.916 31.700 -0.514 0.000 0.764 72 G N 2.373 111.132 108.800 -0.068 0.000 2.213 72 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 72 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 72 G C 0.400 175.333 174.900 0.055 0.000 0.991 72 G CA -0.402 44.740 45.100 0.070 0.000 0.629 72 G HN 0.553 nan 8.290 nan 0.000 0.517 73 R N 0.981 121.499 120.500 0.029 0.000 2.490 73 R HA 0.505 4.845 4.340 -0.000 0.000 0.280 73 R C 1.825 178.197 176.300 0.120 0.000 1.077 73 R CA 0.745 56.901 56.100 0.094 0.000 1.065 73 R CB 0.860 31.218 30.300 0.096 0.000 1.003 73 R HN 0.405 nan 8.270 nan 0.000 0.470 74 S N 0.794 116.580 115.700 0.144 0.000 2.535 74 S HA 0.370 4.840 4.470 -0.000 0.000 0.214 74 S C 0.355 175.050 174.600 0.157 0.000 0.980 74 S CA 0.095 58.372 58.200 0.128 0.000 0.907 74 S CB 0.612 63.859 63.200 0.079 0.000 0.790 74 S HN 0.586 nan 8.310 nan 0.000 0.510 75 A N 0.850 123.815 122.820 0.242 0.000 2.602 75 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 75 A C -0.832 176.866 177.584 0.190 0.000 1.114 75 A CA -0.858 51.329 52.037 0.249 0.000 0.683 75 A CB 0.532 19.759 19.000 0.377 0.000 1.281 75 A HN 0.205 nan 8.150 nan 0.000 0.416 76 I N 2.625 123.265 120.570 0.117 0.000 2.664 76 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 76 I C 0.626 176.663 176.117 -0.134 0.000 1.154 76 I CA 0.731 62.050 61.300 0.032 0.000 1.402 76 I CB -0.183 37.839 38.000 0.036 0.000 1.395 76 I HN 0.594 nan 8.210 nan 0.000 0.545 77 S N 7.473 123.047 115.700 -0.209 0.000 2.438 77 S HA 0.558 5.028 4.470 -0.000 0.000 0.316 77 S C -0.376 174.147 174.600 -0.129 0.000 1.084 77 S CA -0.902 57.011 58.200 -0.479 0.000 1.107 77 S CB 1.696 64.605 63.200 -0.486 0.000 0.981 77 S HN 0.301 nan 8.310 nan 0.000 0.466 78 I N 3.263 123.736 120.570 -0.163 0.000 2.301 78 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 78 I C 0.415 176.547 176.117 0.025 0.000 1.046 78 I CA -0.442 60.839 61.300 -0.031 0.000 1.282 78 I CB 0.106 38.085 38.000 -0.035 0.000 1.409 78 I HN 0.649 nan 8.210 nan 0.000 0.484 79 E N 6.072 126.338 120.200 0.110 0.000 2.324 79 E HA 0.068 4.418 4.350 -0.000 0.000 0.271 79 E C 0.991 177.683 176.600 0.155 0.000 1.028 79 E CA 0.014 56.504 56.400 0.151 0.000 0.890 79 E CB 1.366 31.189 29.700 0.205 0.000 1.004 79 E HN 0.431 nan 8.360 nan 0.000 0.431 80 R N 3.031 123.632 120.500 0.167 0.000 2.112 80 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 80 R C 0.515 177.008 176.300 0.322 0.000 1.080 80 R CA 0.714 56.952 56.100 0.229 0.000 0.996 80 R CB 0.352 30.785 30.300 0.221 0.000 0.902 80 R HN 0.507 nan 8.270 nan 0.000 0.449 81 I N -0.483 120.219 120.570 0.221 0.000 2.534 81 I HA 0.499 4.669 4.170 -0.000 0.000 0.288 81 I C -0.976 175.207 176.117 0.109 0.000 1.077 81 I CA -1.294 60.089 61.300 0.138 0.000 1.051 81 I CB 2.180 40.190 38.000 0.017 0.000 1.234 81 I HN -0.132 nan 8.210 nan 0.000 0.425 82 A N 5.617 128.524 122.820 0.145 0.000 2.301 82 A HA 0.822 5.142 4.320 -0.000 0.000 0.312 82 A C -0.159 177.548 177.584 0.206 0.000 1.182 82 A CA -0.583 51.572 52.037 0.197 0.000 0.826 82 A CB 1.298 20.479 19.000 0.301 0.000 1.134 82 A HN 0.926 nan 8.150 nan 0.000 0.501 83 V N 0.662 120.618 119.914 0.069 0.000 2.769 83 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 83 V C 0.072 175.923 176.094 -0.406 0.000 1.061 83 V CA -1.043 61.191 62.300 -0.110 0.000 0.931 83 V CB 1.875 33.636 31.823 -0.103 0.000 1.010 83 V HN 0.760 nan 8.190 nan 0.000 0.433 84 N N 2.908 121.207 118.700 -0.669 0.000 3.027 84 N HA 0.522 5.262 4.740 -0.000 0.000 0.309 84 N C -0.276 174.974 175.510 -0.433 0.000 1.222 84 N CA 0.872 53.376 53.050 -0.910 0.000 1.187 84 N CB -0.472 37.573 38.487 -0.736 0.000 1.458 84 N HN 1.270 nan 8.380 nan 0.000 0.535 85 A N 1.477 124.119 122.820 -0.297 0.000 2.582 85 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 85 A C -1.106 176.426 177.584 -0.086 0.000 1.059 85 A CA -0.675 51.265 52.037 -0.162 0.000 0.705 85 A CB 0.694 19.616 19.000 -0.129 0.000 1.279 85 A HN 0.262 nan 8.150 nan 0.000 0.404 86 I N 1.330 121.840 120.570 -0.100 0.000 2.441 86 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 86 I C -0.864 175.191 176.117 -0.103 0.000 0.994 86 I CA -0.226 61.006 61.300 -0.114 0.000 1.144 86 I CB 2.168 39.931 38.000 -0.395 0.000 1.314 86 I HN 0.641 nan 8.210 nan 0.000 0.445 87 D N 5.277 125.656 120.400 -0.034 0.000 2.411 87 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 87 D C -0.703 175.620 176.300 0.038 0.000 1.307 87 D CA -0.194 53.788 54.000 -0.030 0.000 0.930 87 D CB 1.155 41.938 40.800 -0.029 0.000 1.395 87 D HN 0.563 nan 8.370 nan 0.000 0.536 88 A N 3.219 126.085 122.820 0.077 0.000 2.409 88 A HA 0.327 4.647 4.320 -0.000 0.000 0.267 88 A C 1.501 179.118 177.584 0.054 0.000 1.127 88 A CA -0.416 51.752 52.037 0.218 0.000 0.795 88 A CB 0.882 20.164 19.000 0.471 0.000 1.061 88 A HN 0.481 nan 8.150 nan 0.000 0.502 89 R N 2.247 122.717 120.500 -0.050 0.000 2.062 89 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 89 R C 0.666 176.920 176.300 -0.076 0.000 1.125 89 R CA 1.407 57.463 56.100 -0.073 0.000 0.966 89 R CB -0.264 29.973 30.300 -0.105 0.000 0.861 89 R HN 0.825 nan 8.270 nan 0.000 0.433 90 I N 0.474 120.942 120.570 -0.170 0.000 2.793 90 I HA 0.502 4.672 4.170 -0.000 0.000 0.313 90 I C -2.593 173.558 176.117 0.057 0.000 0.998 90 I CA -3.309 57.931 61.300 -0.100 0.000 1.140 90 I CB 0.597 38.492 38.000 -0.175 0.000 1.327 90 I HN -0.121 nan 8.210 nan 0.000 0.491 91 P HA 0.086 nan 4.420 nan 0.000 0.275 91 P C -0.759 176.759 177.300 0.364 0.000 1.227 91 P CA -0.070 63.182 63.100 0.254 0.000 0.781 91 P CB 0.613 32.403 31.700 0.150 0.000 0.906 92 D N 1.492 122.085 120.400 0.321 0.000 2.352 92 D HA -0.087 4.553 4.640 -0.000 0.000 0.238 92 D C 0.655 176.998 176.300 0.072 0.000 1.286 92 D CA -0.055 53.948 54.000 0.004 0.000 0.923 92 D CB -0.552 40.028 40.800 -0.366 0.000 1.146 92 D HN 0.321 nan 8.370 nan 0.000 0.471 93 N N -0.964 117.750 118.700 0.024 0.000 2.635 93 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 93 N C 0.813 176.357 175.510 0.057 0.000 1.155 93 N CA 0.409 53.499 53.050 0.066 0.000 0.927 93 N CB 0.052 38.580 38.487 0.068 0.000 0.976 93 N HN 0.499 nan 8.380 nan 0.000 0.448 94 E N -1.097 119.133 120.200 0.050 0.000 2.476 94 E HA 0.115 4.465 4.350 -0.000 0.000 0.199 94 E C 0.922 177.560 176.600 0.063 0.000 1.021 94 E CA 0.070 56.502 56.400 0.054 0.000 0.907 94 E CB 0.576 30.306 29.700 0.049 0.000 0.974 94 E HN 0.351 nan 8.360 nan 0.000 0.489 95 G N 1.650 110.498 108.800 0.080 0.000 2.184 95 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 95 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 95 G C -0.071 174.886 174.900 0.095 0.000 0.995 95 G CA -0.356 44.791 45.100 0.079 0.000 0.651 95 G HN 0.077 nan 8.290 nan 0.000 0.511 96 K N 1.115 121.592 120.400 0.130 0.000 2.263 96 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 96 K C -0.042 176.685 176.600 0.211 0.000 1.089 96 K CA -0.362 56.011 56.287 0.143 0.000 0.907 96 K CB 1.348 33.943 32.500 0.158 0.000 1.148 96 K HN 0.146 nan 8.250 nan 0.000 0.470 97 K N 4.790 125.266 120.400 0.127 0.000 2.234 97 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 97 K C -0.703 175.900 176.600 0.004 0.000 1.038 97 K CA -0.554 55.808 56.287 0.125 0.000 0.888 97 K CB 0.641 33.186 32.500 0.075 0.000 1.091 97 K HN 0.445 nan 8.250 nan 0.000 0.467 98 I N 4.729 125.232 120.570 -0.111 0.000 2.382 98 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 98 I C -0.209 175.800 176.117 -0.180 0.000 1.002 98 I CA -0.601 60.551 61.300 -0.247 0.000 1.135 98 I CB 1.561 39.212 38.000 -0.582 0.000 1.288 98 I HN 0.562 nan 8.210 nan 0.000 0.448 99 E N 5.479 125.610 120.200 -0.116 0.000 2.166 99 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 99 E C -0.574 175.971 176.600 -0.092 0.000 0.941 99 E CA -0.507 55.843 56.400 -0.083 0.000 0.784 99 E CB 1.497 31.166 29.700 -0.052 0.000 1.115 99 E HN 0.421 nan 8.360 nan 0.000 0.399 100 D N 2.064 122.411 120.400 -0.088 0.000 2.803 100 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 100 D C -0.376 175.866 176.300 -0.096 0.000 1.182 100 D CA 1.228 55.177 54.000 -0.084 0.000 0.726 100 D CB -0.330 40.432 40.800 -0.064 0.000 0.987 100 D HN 0.403 nan 8.370 nan 0.000 0.412 101 E N 0.538 120.665 120.200 -0.122 0.000 2.195 101 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 101 E C -2.326 174.203 176.600 -0.119 0.000 0.923 101 E CA -1.801 54.527 56.400 -0.121 0.000 0.790 101 E CB 1.631 31.237 29.700 -0.157 0.000 1.155 101 E HN -0.057 nan 8.360 nan 0.000 0.402 102 P HA 0.088 nan 4.420 nan 0.000 0.277 102 P C 0.202 177.440 177.300 -0.104 0.000 1.240 102 P CA -0.266 62.754 63.100 -0.133 0.000 0.798 102 P CB 0.998 32.627 31.700 -0.117 0.000 0.979 103 I N 1.312 121.787 120.570 -0.158 0.000 2.260 103 I HA -0.027 4.143 4.170 -0.000 0.000 0.237 103 I C 0.974 177.083 176.117 -0.013 0.000 1.075 103 I CA 1.293 62.566 61.300 -0.045 0.000 1.376 103 I CB -0.670 37.267 38.000 -0.106 0.000 1.107 103 I HN 0.077 nan 8.210 nan 0.000 0.420 104 V N 3.082 122.974 119.914 -0.036 0.000 2.326 104 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 104 V C -2.425 173.645 176.094 -0.040 0.000 1.015 104 V CA -1.763 60.537 62.300 -0.001 0.000 0.823 104 V CB 0.788 32.593 31.823 -0.029 0.000 1.009 104 V HN 0.098 nan 8.190 nan 0.000 0.436 105 P HA 0.157 nan 4.420 nan 0.000 0.258 105 P C 1.150 178.442 177.300 -0.013 0.000 1.187 105 P CA 1.626 64.709 63.100 -0.027 0.000 0.767 105 P CB 0.365 32.056 31.700 -0.015 0.000 0.770 106 G N 2.346 111.132 108.800 -0.023 0.000 2.241 106 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 106 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 106 G C 0.492 175.393 174.900 0.001 0.000 0.998 106 G CA 0.009 45.104 45.100 -0.007 0.000 0.621 106 G HN 0.839 nan 8.290 nan 0.000 0.519 107 A N 1.144 123.960 122.820 -0.005 0.000 2.313 107 A HA 0.729 5.049 4.320 -0.000 0.000 0.261 107 A C -1.408 176.156 177.584 -0.032 0.000 1.090 107 A CA -0.514 51.526 52.037 0.005 0.000 0.807 107 A CB -0.019 18.908 19.000 -0.123 0.000 1.055 107 A HN 0.246 nan 8.150 nan 0.000 0.492 108 P HA 0.028 nan 4.420 nan 0.000 0.266 108 P C 0.868 178.058 177.300 -0.183 0.000 1.186 108 P CA 0.362 63.339 63.100 -0.206 0.000 0.767 108 P CB 0.168 31.594 31.700 -0.457 0.000 0.820 109 T N 0.203 114.645 114.554 -0.187 0.000 2.684 109 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 109 T C 0.810 175.395 174.700 -0.192 0.000 1.036 109 T CA 1.836 63.826 62.100 -0.183 0.000 1.148 109 T CB -0.191 68.588 68.868 -0.148 0.000 0.863 109 T HN 0.697 nan 8.240 nan 0.000 0.436 110 A N -0.594 122.086 122.820 -0.232 0.000 2.587 110 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 110 A C -2.052 175.308 177.584 -0.374 0.000 1.087 110 A CA -0.846 51.070 52.037 -0.202 0.000 0.692 110 A CB 1.103 19.942 19.000 -0.269 0.000 1.291 110 A HN 0.322 nan 8.150 nan 0.000 0.407 111 Y N -0.238 120.032 120.300 -0.050 0.000 2.361 111 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 111 Y C -0.417 175.413 175.900 -0.117 0.000 0.965 111 Y CA -0.409 57.634 58.100 -0.094 0.000 1.091 111 Y CB 1.973 40.392 38.460 -0.067 0.000 1.182 111 Y HN 0.634 nan 8.280 nan 0.000 0.450 112 F N 1.370 121.463 119.950 0.238 0.000 2.429 112 F HA 0.159 4.686 4.527 0.000 0.000 0.348 112 F C 1.037 176.908 175.800 0.118 0.000 1.109 112 F CA -0.236 57.853 58.000 0.149 0.000 1.232 112 F CB 0.964 40.029 39.000 0.108 0.000 1.157 112 F HN 0.364 nan 8.300 nan 0.000 0.564 113 S N 0.956 116.847 115.700 0.319 0.000 2.549 113 S HA 0.037 4.507 4.470 -0.000 0.000 0.283 113 S C 1.048 175.729 174.600 0.135 0.000 1.320 113 S CA -0.312 57.996 58.200 0.181 0.000 1.058 113 S CB 0.611 63.907 63.200 0.161 0.000 0.882 113 S HN 0.785 nan 8.310 nan 0.000 0.498 114 T N 3.464 118.066 114.554 0.080 0.000 3.081 114 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 114 T C 0.773 175.492 174.700 0.031 0.000 1.100 114 T CA -0.121 62.008 62.100 0.048 0.000 1.038 114 T CB -0.390 68.491 68.868 0.022 0.000 0.962 114 T HN 0.508 nan 8.240 nan 0.000 0.516 115 L N 3.057 124.300 121.223 0.035 0.000 2.456 115 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 115 L C -1.693 175.183 176.870 0.009 0.000 1.189 115 L CA -1.905 52.946 54.840 0.017 0.000 0.846 115 L CB 0.024 42.092 42.059 0.016 0.000 1.111 115 L HN 0.001 nan 8.230 nan 0.000 0.475 116 P HA -0.035 nan 4.420 nan 0.000 0.241 116 P C 0.933 178.223 177.300 -0.017 0.000 1.760 116 P CA -0.127 62.967 63.100 -0.011 0.000 1.081 116 P CB -0.180 31.512 31.700 -0.013 0.000 1.975 117 I N -0.039 120.525 120.570 -0.011 0.000 2.361 117 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 117 I C 1.168 177.267 176.117 -0.029 0.000 1.133 117 I CA 1.552 62.845 61.300 -0.012 0.000 1.413 117 I CB -1.292 36.715 38.000 0.010 0.000 1.073 117 I HN -0.021 nan 8.210 nan 0.000 0.424 118 K N 1.911 122.292 120.400 -0.032 0.000 2.167 118 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 118 K C 1.964 178.527 176.600 -0.062 0.000 1.052 118 K CA 1.125 57.386 56.287 -0.043 0.000 0.956 118 K CB -0.307 32.174 32.500 -0.032 0.000 0.735 118 K HN 0.387 nan 8.250 nan 0.000 0.451 119 K N 0.845 121.216 120.400 -0.048 0.000 2.076 119 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 119 K C 2.153 178.718 176.600 -0.057 0.000 1.051 119 K CA 0.649 56.908 56.287 -0.046 0.000 0.949 119 K CB -0.304 32.178 32.500 -0.031 0.000 0.726 119 K HN 0.006 nan 8.250 nan 0.000 0.443 120 I N 0.702 121.240 120.570 -0.054 0.000 2.127 120 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 120 I C 2.523 178.587 176.117 -0.089 0.000 1.075 120 I CA 1.393 62.660 61.300 -0.056 0.000 1.334 120 I CB -0.204 37.770 38.000 -0.044 0.000 1.040 120 I HN 0.220 nan 8.210 nan 0.000 0.405 121 M N 0.619 120.147 119.600 -0.121 0.000 2.159 121 M HA -0.246 4.234 4.480 -0.000 0.000 0.263 121 M C 2.400 178.454 176.300 -0.411 0.000 1.063 121 M CA 1.758 56.922 55.300 -0.226 0.000 1.110 121 M CB -0.221 32.263 32.600 -0.193 0.000 1.374 121 M HN 0.104 nan 8.290 nan 0.000 0.411 122 K N 0.156 120.395 120.400 -0.267 0.000 2.148 122 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 122 K C 1.860 178.402 176.600 -0.096 0.000 1.050 122 K CA 1.364 57.524 56.287 -0.211 0.000 0.942 122 K CB 0.023 32.465 32.500 -0.096 0.000 0.724 122 K HN 0.123 nan 8.250 nan 0.000 0.446 123 K N 1.143 121.499 120.400 -0.073 0.000 2.031 123 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 123 K C 2.114 178.714 176.600 -0.001 0.000 1.049 123 K CA 0.927 57.199 56.287 -0.025 0.000 0.939 123 K CB -0.274 32.210 32.500 -0.027 0.000 0.717 123 K HN 0.113 nan 8.250 nan 0.000 0.438 124 L N -0.143 121.070 121.223 -0.016 0.000 2.043 124 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 124 L C 2.303 179.258 176.870 0.142 0.000 1.075 124 L CA 1.813 56.678 54.840 0.043 0.000 0.752 124 L CB -0.573 41.511 42.059 0.042 0.000 0.891 124 L HN 0.443 nan 8.230 nan 0.000 0.432 125 H N -0.372 118.710 119.070 0.021 0.000 2.353 125 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 125 H C 2.118 177.457 175.328 0.018 0.000 1.090 125 H CA 1.342 57.404 56.048 0.025 0.000 1.327 125 H CB 0.158 29.937 29.762 0.028 0.000 1.383 125 H HN 0.529 nan 8.280 nan 0.000 0.508 126 E N 1.032 121.316 120.200 0.140 0.000 2.482 126 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 126 E C 1.911 178.544 176.600 0.054 0.000 1.047 126 E CA 0.241 56.689 56.400 0.080 0.000 0.869 126 E CB 0.122 29.855 29.700 0.054 0.000 0.836 126 E HN 0.106 nan 8.360 nan 0.000 0.520 127 R N 0.667 121.201 120.500 0.055 0.000 2.313 127 R HA 0.109 4.449 4.340 -0.000 0.000 0.199 127 R C 1.113 177.438 176.300 0.041 0.000 0.958 127 R CA 0.841 56.964 56.100 0.038 0.000 1.047 127 R CB -0.416 29.903 30.300 0.032 0.000 0.955 127 R HN 0.361 nan 8.270 nan 0.000 0.481 128 G N 0.506 109.338 108.800 0.053 0.000 2.179 128 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 128 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 128 G C -0.029 174.896 174.900 0.043 0.000 1.010 128 G CA 0.472 45.594 45.100 0.038 0.000 0.736 128 G HN 0.322 nan 8.290 nan 0.000 0.513 129 I N 2.432 123.046 120.570 0.074 0.000 2.304 129 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 129 I C -1.631 174.563 176.117 0.128 0.000 1.018 129 I CA -2.403 58.945 61.300 0.079 0.000 1.260 129 I CB 1.430 39.471 38.000 0.067 0.000 1.390 129 I HN -0.080 nan 8.210 nan 0.000 0.475 130 P HA 0.233 nan 4.420 nan 0.000 0.271 130 P C -0.897 176.527 177.300 0.207 0.000 1.220 130 P CA -0.001 63.157 63.100 0.097 0.000 0.768 130 P CB 1.289 33.021 31.700 0.055 0.000 0.848 131 A N 3.827 126.851 122.820 0.341 0.000 2.574 131 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 131 A C -1.614 176.238 177.584 0.447 0.000 1.062 131 A CA -0.618 51.612 52.037 0.321 0.000 0.686 131 A CB 1.315 20.433 19.000 0.196 0.000 1.285 131 A HN 0.634 nan 8.150 nan 0.000 0.403 132 Y N -0.985 119.408 120.300 0.154 0.000 2.670 132 Y HA 0.793 5.343 4.550 -0.000 0.000 0.334 132 Y C -1.159 174.798 175.900 0.095 0.000 1.185 132 Y CA -1.522 56.655 58.100 0.128 0.000 1.053 132 Y CB 0.761 39.289 38.460 0.114 0.000 1.298 132 Y HN 0.434 nan 8.280 nan 0.000 0.459 133 I N 2.567 123.218 120.570 0.136 0.000 2.363 133 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 133 I C 0.371 176.560 176.117 0.120 0.000 1.075 133 I CA 0.158 61.498 61.300 0.066 0.000 1.333 133 I CB 0.988 39.044 38.000 0.094 0.000 1.415 133 I HN 0.621 nan 8.210 nan 0.000 0.502 134 S N 4.389 120.095 115.700 0.010 0.000 2.562 134 S HA 0.299 4.769 4.470 -0.000 0.000 0.275 134 S C 0.727 175.410 174.600 0.138 0.000 1.281 134 S CA -0.485 57.785 58.200 0.118 0.000 1.045 134 S CB 0.394 63.635 63.200 0.070 0.000 0.962 134 S HN 0.692 nan 8.310 nan 0.000 0.503 135 N N 1.854 120.645 118.700 0.151 0.000 2.236 135 N HA 0.183 4.923 4.740 -0.000 0.000 0.196 135 N C -0.815 174.761 175.510 0.110 0.000 1.114 135 N CA -0.188 52.944 53.050 0.136 0.000 0.859 135 N CB 0.753 39.318 38.487 0.130 0.000 0.982 135 N HN 0.374 nan 8.380 nan 0.000 0.493 136 S N -0.430 115.331 115.700 0.102 0.000 2.546 136 S HA 0.627 5.097 4.470 -0.000 0.000 0.272 136 S C -0.686 173.962 174.600 0.079 0.000 1.140 136 S CA -0.651 57.593 58.200 0.074 0.000 0.920 136 S CB 1.404 64.634 63.200 0.050 0.000 1.083 136 S HN 0.115 nan 8.310 nan 0.000 0.476 137 A N 3.042 125.900 122.820 0.064 0.000 2.500 137 A HA 0.696 5.016 4.320 -0.000 0.000 0.267 137 A C 1.262 178.871 177.584 0.043 0.000 1.290 137 A CA 0.433 52.516 52.037 0.077 0.000 0.928 137 A CB -1.118 17.860 19.000 -0.037 0.000 1.066 137 A HN 2.120 nan 8.150 nan 0.000 0.516 138 G N -0.475 108.339 108.800 0.022 0.000 2.645 138 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.239 138 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.239 138 G C -0.034 174.887 174.900 0.035 0.000 1.331 138 G CA 0.015 45.126 45.100 0.018 0.000 0.890 138 G HN 0.788 nan 8.290 nan 0.000 0.572 139 L N -0.476 120.790 121.223 0.072 0.000 3.320 139 L HA 0.382 4.722 4.340 -0.000 0.000 0.331 139 L C 0.077 177.081 176.870 0.224 0.000 1.306 139 L CA -0.438 54.458 54.840 0.093 0.000 0.892 139 L CB 0.262 42.345 42.059 0.039 0.000 1.337 139 L HN 0.576 nan 8.230 nan 0.000 0.604 140 Y N -0.446 119.874 120.300 0.034 0.000 2.943 140 Y HA 0.365 4.915 4.550 -0.000 0.000 0.335 140 Y C 1.288 177.162 175.900 -0.042 0.000 1.266 140 Y CA -0.351 57.779 58.100 0.051 0.000 1.123 140 Y CB 0.589 38.996 38.460 -0.088 0.000 1.406 140 Y HN -0.078 nan 8.280 nan 0.000 0.707 141 L N 0.081 120.888 121.223 -0.693 0.000 2.187 141 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 141 L C 2.159 178.855 176.870 -0.290 0.000 1.100 141 L CA 1.929 56.378 54.840 -0.652 0.000 0.765 141 L CB -0.584 40.751 42.059 -1.205 0.000 0.904 141 L HN 0.512 nan 8.230 nan 0.000 0.437 142 S N -0.545 114.935 115.700 -0.367 0.000 2.355 142 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 142 S C 1.763 176.076 174.600 -0.477 0.000 1.031 142 S CA 1.651 59.543 58.200 -0.514 0.000 0.993 142 S CB -0.486 62.254 63.200 -0.766 0.000 0.859 142 S HN 0.510 nan 8.310 nan 0.000 0.453 143 N N 0.274 118.842 118.700 -0.220 0.000 2.166 143 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 143 N C 1.615 177.195 175.510 0.115 0.000 1.019 143 N CA 1.117 54.131 53.050 -0.060 0.000 0.856 143 N CB -0.341 38.147 38.487 0.002 0.000 0.993 143 N HN 0.456 nan 8.380 nan 0.000 0.426 144 Y N 0.682 120.993 120.300 0.019 0.000 2.097 144 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 144 Y C 2.302 178.270 175.900 0.113 0.000 1.152 144 Y CA 2.207 60.367 58.100 0.100 0.000 1.136 144 Y CB -0.672 37.865 38.460 0.127 0.000 0.975 144 Y HN 0.087 nan 8.280 nan 0.000 0.498 145 V N -0.813 119.231 119.914 0.218 0.000 2.591 145 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 145 V C 2.186 178.246 176.094 -0.056 0.000 1.053 145 V CA 1.869 64.206 62.300 0.062 0.000 1.068 145 V CB -0.641 31.313 31.823 0.218 0.000 0.689 145 V HN 0.615 nan 8.190 nan 0.000 0.462 146 M N -1.043 118.590 119.600 0.054 0.000 2.213 146 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 146 M C 2.124 178.440 176.300 0.027 0.000 1.062 146 M CA 2.328 57.670 55.300 0.069 0.000 1.105 146 M CB -0.247 32.392 32.600 0.066 0.000 1.385 146 M HN 0.623 nan 8.290 nan 0.000 0.417 147 Y N 0.558 120.833 120.300 -0.042 0.000 2.231 147 Y HA -0.057 4.493 4.550 0.000 0.000 0.294 147 Y C 1.809 177.677 175.900 -0.053 0.000 1.120 147 Y CA 1.402 59.502 58.100 0.000 0.000 1.141 147 Y CB -0.279 38.191 38.460 0.017 0.000 1.022 147 Y HN 0.102 nan 8.280 nan 0.000 0.523 148 L N -0.465 120.696 121.223 -0.103 0.000 2.129 148 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 148 L C 2.765 179.535 176.870 -0.167 0.000 1.087 148 L CA 1.825 56.572 54.840 -0.156 0.000 0.757 148 L CB -0.691 41.231 42.059 -0.228 0.000 0.896 148 L HN 0.306 nan 8.230 nan 0.000 0.434 149 S N -0.253 115.309 115.700 -0.229 0.000 2.377 149 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 149 S C 1.954 176.403 174.600 -0.252 0.000 1.030 149 S CA 0.614 58.673 58.200 -0.235 0.000 0.970 149 S CB -0.091 62.900 63.200 -0.347 0.000 0.830 149 S HN 0.335 nan 8.310 nan 0.000 0.473 150 L N 0.524 121.548 121.223 -0.332 0.000 2.201 150 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 150 L C 2.592 178.954 176.870 -0.847 0.000 1.105 150 L CA 1.381 55.917 54.840 -0.506 0.000 0.775 150 L CB -0.452 41.328 42.059 -0.465 0.000 0.913 150 L HN 0.435 nan 8.230 nan 0.000 0.440 151 H N -1.121 117.429 119.070 -0.867 0.000 2.333 151 H HA -0.210 4.346 4.556 -0.000 0.000 0.302 151 H C 2.271 177.381 175.328 -0.364 0.000 1.075 151 H CA 2.107 57.765 56.048 -0.650 0.000 1.348 151 H CB -0.005 29.500 29.762 -0.428 0.000 1.393 151 H HN 0.335 nan 8.280 nan 0.000 0.509 152 H N -1.005 117.837 119.070 -0.380 0.000 2.353 152 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 152 H C 2.559 177.617 175.328 -0.450 0.000 1.090 152 H CA 1.622 57.425 56.048 -0.408 0.000 1.327 152 H CB -0.069 29.492 29.762 -0.335 0.000 1.383 152 H HN 0.312 nan 8.280 nan 0.000 0.508 153 S N -0.381 115.188 115.700 -0.219 0.000 2.359 153 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 153 S C 2.358 176.809 174.600 -0.247 0.000 1.035 153 S CA 1.271 59.340 58.200 -0.219 0.000 1.018 153 S CB -0.670 62.413 63.200 -0.195 0.000 0.876 153 S HN 0.613 nan 8.310 nan 0.000 0.448 154 A N -0.048 122.579 122.820 -0.320 0.000 1.930 154 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 154 A C 2.387 179.832 177.584 -0.233 0.000 1.175 154 A CA 2.093 53.986 52.037 -0.240 0.000 0.627 154 A CB -1.295 17.574 19.000 -0.219 0.000 0.815 154 A HN 0.587 nan 8.150 nan 0.000 0.443 155 T N -0.638 113.693 114.554 -0.372 0.000 2.852 155 T HA 0.013 4.363 4.350 -0.000 0.000 0.256 155 T C 1.617 176.132 174.700 -0.309 0.000 1.038 155 T CA 1.292 63.166 62.100 -0.376 0.000 1.141 155 T CB -0.036 68.469 68.868 -0.605 0.000 0.869 155 T HN 0.412 nan 8.240 nan 0.000 0.439 156 K N -0.135 120.031 120.400 -0.391 0.000 2.374 156 K HA 0.333 4.652 4.320 -0.000 0.000 0.202 156 K C 1.465 177.986 176.600 -0.131 0.000 1.040 156 K CA 0.554 56.649 56.287 -0.320 0.000 1.085 156 K CB 1.218 33.349 32.500 -0.615 0.000 0.873 156 K HN 0.397 nan 8.250 nan 0.000 0.539 157 G N 2.079 110.811 108.800 -0.115 0.000 2.267 157 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 157 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 157 G C -0.014 174.938 174.900 0.087 0.000 0.998 157 G CA 0.966 46.071 45.100 0.008 0.000 0.620 157 G HN 0.451 nan 8.290 nan 0.000 0.529 158 Y N -0.455 119.852 120.300 0.013 0.000 2.553 158 Y HA 0.815 5.365 4.550 -0.000 0.000 0.347 158 Y C -2.624 173.318 175.900 0.070 0.000 1.019 158 Y CA -2.771 55.342 58.100 0.021 0.000 1.032 158 Y CB 1.133 39.597 38.460 0.006 0.000 1.284 158 Y HN 0.098 nan 8.280 nan 0.000 0.466 159 P HA 0.053 nan 4.420 nan 0.000 0.270 159 P C -0.566 176.756 177.300 0.037 0.000 1.227 159 P CA 0.013 63.152 63.100 0.064 0.000 0.788 159 P CB 1.482 33.191 31.700 0.015 0.000 0.926 160 K N -0.166 120.261 120.400 0.045 0.000 2.166 160 K HA 0.205 4.525 4.320 -0.000 0.000 0.201 160 K C 1.036 177.639 176.600 0.006 0.000 1.052 160 K CA 1.337 57.638 56.287 0.024 0.000 0.969 160 K CB -0.031 32.485 32.500 0.028 0.000 0.761 160 K HN 0.457 nan 8.250 nan 0.000 0.459 161 M N -0.370 119.234 119.600 0.007 0.000 2.393 161 M HA 0.328 4.808 4.480 -0.000 0.000 0.316 161 M C -1.028 175.277 176.300 0.008 0.000 1.087 161 M CA -0.443 54.860 55.300 0.005 0.000 0.937 161 M CB 2.469 35.072 32.600 0.005 0.000 1.668 161 M HN -0.162 nan 8.290 nan 0.000 0.438 162 S N 1.224 116.933 115.700 0.015 0.000 2.541 162 S HA 0.977 5.447 4.470 -0.000 0.000 0.271 162 S C -0.903 173.739 174.600 0.070 0.000 1.133 162 S CA -0.327 57.899 58.200 0.044 0.000 0.876 162 S CB 2.080 65.282 63.200 0.005 0.000 1.105 162 S HN 0.995 nan 8.310 nan 0.000 0.470 163 G N 1.602 110.477 108.800 0.125 0.000 2.349 163 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 163 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 163 G C -2.428 172.585 174.900 0.189 0.000 1.380 163 G CA -0.582 44.609 45.100 0.152 0.000 0.811 163 G HN 0.573 nan 8.290 nan 0.000 0.519 164 F N -0.004 119.976 119.950 0.050 0.000 2.520 164 F HA 0.809 5.336 4.527 -0.000 0.000 0.322 164 F C -0.302 175.475 175.800 -0.038 0.000 1.103 164 F CA -0.954 57.052 58.000 0.010 0.000 0.926 164 F CB 1.936 40.922 39.000 -0.023 0.000 1.154 164 F HN 0.319 nan 8.300 nan 0.000 0.453 165 I N 4.862 125.296 120.570 -0.227 0.000 2.418 165 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 165 I C -0.910 175.217 176.117 0.016 0.000 1.008 165 I CA -0.468 60.793 61.300 -0.065 0.000 1.104 165 I CB 1.560 39.489 38.000 -0.118 0.000 1.264 165 I HN 0.563 nan 8.210 nan 0.000 0.438 166 H N 4.902 124.096 119.070 0.207 0.000 2.488 166 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 166 H C -0.512 174.866 175.328 0.083 0.000 1.078 166 H CA -0.770 55.398 56.048 0.199 0.000 1.260 166 H CB 1.502 31.370 29.762 0.176 0.000 1.425 166 H HN 0.386 nan 8.280 nan 0.000 0.471 167 V N 2.542 122.597 119.914 0.236 0.000 2.630 167 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 167 V C -2.680 173.488 176.094 0.124 0.000 1.046 167 V CA -2.756 59.630 62.300 0.143 0.000 0.934 167 V CB 1.717 33.608 31.823 0.112 0.000 1.003 167 V HN 0.571 nan 8.190 nan 0.000 0.451 168 P HA 0.176 nan 4.420 nan 0.000 0.274 168 P C -0.882 176.501 177.300 0.138 0.000 1.264 168 P CA -0.016 63.143 63.100 0.098 0.000 0.795 168 P CB 0.109 31.890 31.700 0.135 0.000 1.064 169 Y N -0.221 120.139 120.300 0.100 0.000 2.480 169 Y HA 0.084 4.634 4.550 -0.000 0.000 0.338 169 Y C 1.164 177.119 175.900 0.092 0.000 1.220 169 Y CA 0.136 58.291 58.100 0.090 0.000 1.430 169 Y CB -0.516 37.982 38.460 0.063 0.000 1.311 169 Y HN 0.128 nan 8.280 nan 0.000 0.575 170 I N 1.353 122.107 120.570 0.307 0.000 2.499 170 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 170 I C -2.108 174.080 176.117 0.119 0.000 0.992 170 I CA -2.409 59.011 61.300 0.201 0.000 1.297 170 I CB 1.303 39.435 38.000 0.220 0.000 1.410 170 I HN 0.327 nan 8.210 nan 0.000 0.507 171 P HA -0.238 nan 4.420 nan 0.000 0.216 171 P C 1.062 178.361 177.300 -0.002 0.000 1.154 171 P CA 1.667 64.788 63.100 0.035 0.000 0.865 171 P CB -0.076 31.650 31.700 0.044 0.000 0.789 172 E N 0.060 120.267 120.200 0.010 0.000 2.265 172 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 172 E C 1.680 178.255 176.600 -0.042 0.000 0.996 172 E CA 1.221 57.615 56.400 -0.010 0.000 0.832 172 E CB -1.115 28.588 29.700 0.005 0.000 0.756 172 E HN 0.512 nan 8.360 nan 0.000 0.491 173 Q N -0.158 119.604 119.800 -0.063 0.000 2.398 173 Q HA 0.115 4.455 4.340 -0.000 0.000 0.204 173 Q C 2.003 177.828 176.000 -0.291 0.000 0.932 173 Q CA 0.190 55.901 55.803 -0.153 0.000 0.916 173 Q CB 0.239 28.892 28.738 -0.142 0.000 1.024 173 Q HN 0.208 nan 8.270 nan 0.000 0.504 174 I N 1.229 121.653 120.570 -0.244 0.000 2.439 174 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 174 I C 2.269 178.297 176.117 -0.149 0.000 1.139 174 I CA 0.914 62.070 61.300 -0.240 0.000 1.438 174 I CB -0.771 37.146 38.000 -0.137 0.000 1.085 174 I HN 0.293 nan 8.210 nan 0.000 0.427 175 I N 0.580 121.088 120.570 -0.103 0.000 2.614 175 I HA -0.198 3.972 4.170 -0.000 0.000 0.258 175 I C 1.732 177.807 176.117 -0.071 0.000 1.189 175 I CA 1.464 62.722 61.300 -0.069 0.000 1.462 175 I CB -0.956 37.017 38.000 -0.044 0.000 1.092 175 I HN 0.242 nan 8.210 nan 0.000 0.442 176 D N 0.279 120.627 120.400 -0.087 0.000 2.350 176 D HA -0.074 4.565 4.640 -0.000 0.000 0.213 176 D C 1.267 177.520 176.300 -0.077 0.000 1.031 176 D CA 0.141 54.098 54.000 -0.071 0.000 0.861 176 D CB -0.103 40.659 40.800 -0.064 0.000 0.926 176 D HN 0.333 nan 8.370 nan 0.000 0.520 177 K N 1.275 121.611 120.400 -0.106 0.000 2.103 177 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 177 K C 2.376 178.940 176.600 -0.059 0.000 1.052 177 K CA 0.135 56.367 56.287 -0.090 0.000 0.945 177 K CB -0.406 32.021 32.500 -0.122 0.000 0.722 177 K HN 0.269 nan 8.250 nan 0.000 0.443 178 I N 1.361 121.897 120.570 -0.058 0.000 2.185 178 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 178 I C 2.396 178.495 176.117 -0.030 0.000 1.088 178 I CA 1.685 62.962 61.300 -0.039 0.000 1.347 178 I CB -0.794 37.184 38.000 -0.038 0.000 1.041 178 I HN 0.263 nan 8.210 nan 0.000 0.415 179 G N 1.550 110.330 108.800 -0.034 0.000 2.446 179 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 179 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 179 G C 1.213 176.099 174.900 -0.023 0.000 1.168 179 G CA 0.709 45.793 45.100 -0.027 0.000 0.771 179 G HN 0.475 nan 8.290 nan 0.000 0.551 180 K N 0.657 121.042 120.400 -0.025 0.000 2.994 180 K HA 0.378 4.698 4.320 -0.000 0.000 0.231 180 K C 0.979 177.569 176.600 -0.016 0.000 1.174 180 K CA 0.160 56.435 56.287 -0.019 0.000 1.221 180 K CB 0.089 32.578 32.500 -0.020 0.000 1.166 180 K HN 0.401 nan 8.250 nan 0.000 0.453 181 G N 1.092 109.883 108.800 -0.016 0.000 2.179 181 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 181 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 181 G C -0.333 174.561 174.900 -0.011 0.000 1.010 181 G CA 0.219 45.312 45.100 -0.012 0.000 0.736 181 G HN 0.451 nan 8.290 nan 0.000 0.513 182 Q N -0.780 119.010 119.800 -0.016 0.000 2.347 182 Q HA 0.672 5.012 4.340 -0.000 0.000 0.271 182 Q C -0.761 175.227 176.000 -0.020 0.000 1.064 182 Q CA -0.859 54.937 55.803 -0.012 0.000 0.800 182 Q CB 2.189 30.924 28.738 -0.005 0.000 1.304 182 Q HN 0.623 nan 8.270 nan 0.000 0.438 183 V N 6.069 125.978 119.914 -0.008 0.000 2.327 183 V HA 0.523 4.643 4.120 -0.000 0.000 0.272 183 V C -2.434 173.668 176.094 0.014 0.000 1.019 183 V CA -1.845 60.448 62.300 -0.012 0.000 0.814 183 V CB 1.395 33.212 31.823 -0.011 0.000 1.040 183 V HN 0.666 nan 8.190 nan 0.000 0.440 184 P HA 0.370 nan 4.420 nan 0.000 0.272 184 P C -2.771 174.597 177.300 0.113 0.000 1.230 184 P CA -1.376 61.785 63.100 0.102 0.000 0.788 184 P CB -0.208 31.615 31.700 0.206 0.000 0.949 185 P HA 0.107 nan 4.420 nan 0.000 0.268 185 P C -0.466 176.969 177.300 0.224 0.000 1.205 185 P CA 0.074 63.259 63.100 0.142 0.000 0.771 185 P CB 0.331 32.099 31.700 0.113 0.000 0.858 186 S N 2.458 118.252 115.700 0.157 0.000 2.599 186 S HA 0.848 5.318 4.470 -0.000 0.000 0.294 186 S C -0.766 173.907 174.600 0.121 0.000 1.094 186 S CA -0.854 57.443 58.200 0.162 0.000 0.931 186 S CB 1.682 64.947 63.200 0.109 0.000 1.093 186 S HN 0.472 nan 8.310 nan 0.000 0.488 187 M N 2.733 122.409 119.600 0.127 0.000 2.378 187 M HA 0.408 4.888 4.480 -0.000 0.000 0.289 187 M C -0.518 175.841 176.300 0.098 0.000 1.136 187 M CA -0.410 54.949 55.300 0.098 0.000 0.917 187 M CB 2.330 34.986 32.600 0.094 0.000 1.669 187 M HN 1.051 nan 8.290 nan 0.000 0.461 188 S N 2.987 118.732 115.700 0.076 0.000 2.562 188 S HA 0.023 4.493 4.470 -0.000 0.000 0.281 188 S C 0.782 175.426 174.600 0.073 0.000 1.333 188 S CA -0.214 58.040 58.200 0.090 0.000 1.052 188 S CB 0.480 63.723 63.200 0.070 0.000 0.884 188 S HN 0.814 nan 8.310 nan 0.000 0.506 189 Y N 3.010 123.340 120.300 0.051 0.000 2.102 189 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 189 Y C 1.960 177.883 175.900 0.039 0.000 1.178 189 Y CA 2.605 60.734 58.100 0.049 0.000 1.146 189 Y CB -0.576 37.909 38.460 0.043 0.000 0.968 189 Y HN 0.832 nan 8.280 nan 0.000 0.504 190 E N -0.312 119.841 120.200 -0.078 0.000 2.110 190 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 190 E C 2.332 178.856 176.600 -0.127 0.000 0.988 190 E CA 1.661 58.010 56.400 -0.084 0.000 0.804 190 E CB -0.466 29.264 29.700 0.049 0.000 0.745 190 E HN 0.618 nan 8.360 nan 0.000 0.458 191 M N 0.101 119.649 119.600 -0.086 0.000 2.254 191 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 191 M C 1.572 177.817 176.300 -0.092 0.000 1.066 191 M CA 1.395 56.660 55.300 -0.058 0.000 1.123 191 M CB 0.178 32.772 32.600 -0.010 0.000 1.388 191 M HN 0.059 nan 8.290 nan 0.000 0.425 192 E N 0.099 120.205 120.200 -0.156 0.000 2.028 192 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 192 E C 1.852 178.320 176.600 -0.220 0.000 0.984 192 E CA 1.236 57.538 56.400 -0.164 0.000 0.800 192 E CB -0.315 29.285 29.700 -0.167 0.000 0.758 192 E HN 0.349 nan 8.360 nan 0.000 0.448 193 L N 1.953 122.938 121.223 -0.398 0.000 2.013 193 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 193 L C 2.304 179.081 176.870 -0.155 0.000 1.073 193 L CA 2.181 56.838 54.840 -0.304 0.000 0.753 193 L CB -0.476 41.329 42.059 -0.424 0.000 0.890 193 L HN 0.048 nan 8.230 nan 0.000 0.432 194 E N -0.182 119.939 120.200 -0.131 0.000 2.110 194 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 194 E C 2.028 178.593 176.600 -0.059 0.000 0.988 194 E CA 1.547 57.903 56.400 -0.074 0.000 0.804 194 E CB -0.425 29.243 29.700 -0.054 0.000 0.745 194 E HN 0.551 nan 8.360 nan 0.000 0.458 195 A N 0.604 123.386 122.820 -0.063 0.000 1.902 195 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 195 A C 2.529 180.081 177.584 -0.054 0.000 1.181 195 A CA 1.893 53.904 52.037 -0.043 0.000 0.623 195 A CB -1.100 17.881 19.000 -0.032 0.000 0.818 195 A HN 0.388 nan 8.150 nan 0.000 0.443 196 V N -0.380 119.490 119.914 -0.072 0.000 2.548 196 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 196 V C 1.979 178.032 176.094 -0.068 0.000 1.055 196 V CA 2.504 64.757 62.300 -0.078 0.000 1.065 196 V CB -0.620 31.145 31.823 -0.096 0.000 0.681 196 V HN 0.585 nan 8.190 nan 0.000 0.462 197 K N 0.266 120.629 120.400 -0.062 0.000 2.097 197 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 197 K C 2.048 178.623 176.600 -0.042 0.000 1.050 197 K CA 1.472 57.729 56.287 -0.050 0.000 0.938 197 K CB -0.391 32.083 32.500 -0.043 0.000 0.718 197 K HN 0.470 nan 8.250 nan 0.000 0.442 198 V N 1.518 121.410 119.914 -0.037 0.000 2.594 198 V HA -0.248 3.872 4.120 -0.000 0.000 0.253 198 V C 2.284 178.358 176.094 -0.033 0.000 1.069 198 V CA 1.926 64.208 62.300 -0.029 0.000 1.082 198 V CB -0.721 31.089 31.823 -0.022 0.000 0.680 198 V HN 0.352 nan 8.190 nan 0.000 0.469 199 A N 0.369 123.164 122.820 -0.041 0.000 1.855 199 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 199 A C 2.158 179.717 177.584 -0.042 0.000 1.191 199 A CA 1.724 53.735 52.037 -0.044 0.000 0.613 199 A CB -0.494 18.473 19.000 -0.055 0.000 0.829 199 A HN 0.470 nan 8.150 nan 0.000 0.442 200 I N -0.093 120.449 120.570 -0.047 0.000 2.151 200 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 200 I C 2.493 178.591 176.117 -0.031 0.000 1.080 200 I CA 2.003 63.278 61.300 -0.041 0.000 1.339 200 I CB -0.564 37.409 38.000 -0.045 0.000 1.039 200 I HN 0.434 nan 8.210 nan 0.000 0.409 201 E N 0.263 120.445 120.200 -0.029 0.000 2.077 201 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 201 E C 2.289 178.877 176.600 -0.021 0.000 0.989 201 E CA 1.726 58.112 56.400 -0.023 0.000 0.800 201 E CB -0.239 29.448 29.700 -0.022 0.000 0.746 201 E HN 0.521 nan 8.360 nan 0.000 0.452 202 V N -0.169 119.731 119.914 -0.023 0.000 2.719 202 V HA -0.007 4.113 4.120 -0.000 0.000 0.252 202 V C 2.071 178.154 176.094 -0.018 0.000 1.065 202 V CA 1.463 63.751 62.300 -0.020 0.000 1.086 202 V CB -0.145 31.664 31.823 -0.024 0.000 0.700 202 V HN 0.230 nan 8.190 nan 0.000 0.467 203 A N 0.897 123.705 122.820 -0.020 0.000 1.865 203 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 203 A C 2.209 179.786 177.584 -0.012 0.000 1.191 203 A CA 2.403 54.431 52.037 -0.016 0.000 0.623 203 A CB -0.781 18.207 19.000 -0.020 0.000 0.826 203 A HN 0.609 nan 8.150 nan 0.000 0.444 204 L N -0.910 120.305 121.223 -0.012 0.000 2.093 204 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 204 L C 2.387 179.252 176.870 -0.008 0.000 1.085 204 L CA 1.450 56.285 54.840 -0.009 0.000 0.755 204 L CB -0.529 41.524 42.059 -0.010 0.000 0.904 204 L HN 0.459 nan 8.230 nan 0.000 0.435 205 E N -0.485 119.709 120.200 -0.010 0.000 2.418 205 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 205 E C 1.701 178.296 176.600 -0.007 0.000 1.026 205 E CA 0.496 56.891 56.400 -0.009 0.000 0.862 205 E CB 0.230 29.924 29.700 -0.010 0.000 0.799 205 E HN 0.376 nan 8.360 nan 0.000 0.518 206 E N 0.252 120.447 120.200 -0.008 0.000 2.110 206 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 206 E C 0.469 177.067 176.600 -0.003 0.000 0.950 206 E CA 0.088 56.484 56.400 -0.006 0.000 0.840 206 E CB 0.278 29.973 29.700 -0.007 0.000 0.809 206 E HN 0.011 nan 8.360 nan 0.000 0.465 207 L N 3.064 124.285 121.223 -0.002 0.000 2.376 207 L HA 0.182 4.522 4.340 -0.000 0.000 0.250 207 L C -0.781 176.090 176.870 0.000 0.000 1.335 207 L CA 0.472 55.312 54.840 0.001 0.000 1.214 207 L CB -1.719 40.342 42.059 0.002 0.000 1.395 207 L HN 0.277 nan 8.230 nan 0.000 0.424 208 L N 0.000 121.223 121.223 -0.000 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 208 L CB 0.000 42.059 42.059 0.000 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502