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 2f1m_1_C DATA FIRST_RESID 53 DATA SEQUENCE TTELPGRTSA YRIAEVRPQV SGIILKRNFK EGSDIEAGVS LYQIDPATYQ DATA SEQUENCE ATYDSAKGDL AKAQAAANIA QLTVNRYQKL LGTQYISKQE YDQALADAQQ DATA SEQUENCE ANAAVTAAKA AVETARINLA YTKVTSPISG RIGKSNVTEG ALVQNGQATA DATA SEQUENCE LATVQQLDPI YVDVTQSSND XXRLKQELAN GTLKQENGKA KVSLITSDGI DATA SEQUENCE KFPQDGTLEF SDVTVDQTTG SITLRAIFPN PDHTXXPGXF VRARLEE 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 53 T HA 0.000 nan 4.350 nan 0.000 0.228 53 T C 0.000 174.721 174.700 0.035 0.000 1.109 53 T CA 0.000 62.119 62.100 0.031 0.000 1.349 53 T CB 0.000 68.883 68.868 0.026 0.000 0.612 54 T N 3.309 117.887 114.554 0.042 0.000 2.751 54 T HA 0.445 4.795 4.350 0.000 0.000 0.290 54 T C -0.426 174.305 174.700 0.053 0.000 0.919 54 T CA 0.114 62.242 62.100 0.047 0.000 1.136 54 T CB 0.633 69.534 68.868 0.056 0.000 0.875 54 T HN 0.482 nan 8.240 nan 0.000 0.532 55 E N 3.786 124.012 120.200 0.044 0.000 2.187 55 E HA 0.497 4.847 4.350 0.000 0.000 0.268 55 E C -1.466 175.156 176.600 0.038 0.000 0.896 55 E CA -0.992 55.434 56.400 0.043 0.000 0.766 55 E CB 0.742 30.463 29.700 0.035 0.000 1.142 55 E HN 0.414 nan 8.360 nan 0.000 0.408 56 L N 2.772 124.019 121.223 0.040 0.000 2.410 56 L HA 0.590 4.930 4.340 0.000 0.000 0.270 56 L C -2.609 174.276 176.870 0.024 0.000 0.983 56 L CA -2.398 52.460 54.840 0.031 0.000 0.822 56 L CB 1.307 43.388 42.059 0.037 0.000 1.285 56 L HN 0.323 nan 8.230 nan 0.000 0.409 57 P HA 0.313 nan 4.420 nan 0.000 0.280 57 P C -0.162 177.146 177.300 0.014 0.000 1.300 57 P CA 0.267 63.371 63.100 0.008 0.000 0.785 57 P CB 1.286 32.978 31.700 -0.013 0.000 0.874 58 G N 3.129 111.946 108.800 0.028 0.000 2.511 58 G HA2 0.641 4.601 3.960 0.000 0.000 0.318 58 G HA3 0.641 4.601 3.960 0.000 0.000 0.318 58 G C -1.177 173.768 174.900 0.076 0.000 1.210 58 G CA -0.781 44.342 45.100 0.039 0.000 0.969 58 G HN 0.523 nan 8.290 nan 0.000 0.484 59 R N -0.264 120.288 120.500 0.087 0.000 2.686 59 R HA 0.554 4.894 4.340 0.000 0.000 0.283 59 R C -1.174 175.165 176.300 0.064 0.000 0.978 59 R CA -0.453 55.726 56.100 0.131 0.000 0.897 59 R CB 2.156 32.581 30.300 0.208 0.000 1.192 59 R HN 0.496 nan 8.270 nan 0.000 0.457 60 T N 1.518 116.084 114.554 0.020 0.000 2.875 60 T HA 0.440 4.790 4.350 0.000 0.000 0.284 60 T C -0.887 173.831 174.700 0.031 0.000 0.995 60 T CA -0.160 61.940 62.100 -0.001 0.000 1.060 60 T CB 0.792 69.605 68.868 -0.091 0.000 0.967 60 T HN 0.693 nan 8.240 nan 0.000 0.476 61 S N 1.990 117.745 115.700 0.091 0.000 2.556 61 S HA 0.784 5.254 4.470 0.000 0.000 0.271 61 S C -0.343 174.327 174.600 0.116 0.000 1.135 61 S CA -1.047 57.211 58.200 0.097 0.000 0.858 61 S CB 1.294 64.562 63.200 0.114 0.000 1.114 61 S HN 0.968 nan 8.310 nan 0.000 0.468 62 A N 1.055 123.912 122.820 0.062 0.000 2.561 62 A HA 0.312 4.632 4.320 0.000 0.000 0.234 62 A C 0.434 178.035 177.584 0.028 0.000 1.055 62 A CA -0.031 52.024 52.037 0.030 0.000 0.756 62 A CB -0.500 18.504 19.000 0.006 0.000 0.986 62 A HN 1.157 nan 8.150 nan 0.000 0.505 63 Y N 1.672 121.844 120.300 -0.214 0.000 2.337 63 Y HA 0.128 4.678 4.550 0.000 0.000 0.293 63 Y C 1.191 176.996 175.900 -0.158 0.000 1.123 63 Y CA 1.800 59.659 58.100 -0.402 0.000 1.201 63 Y CB 0.127 38.336 38.460 -0.418 0.000 1.011 63 Y HN 0.676 nan 8.280 nan 0.000 0.545 64 R N 0.274 120.757 120.500 -0.030 0.000 2.566 64 R HA 0.473 4.813 4.340 0.000 0.000 0.271 64 R C -2.086 174.201 176.300 -0.022 0.000 1.071 64 R CA -0.511 55.560 56.100 -0.048 0.000 0.915 64 R CB 1.352 31.659 30.300 0.012 0.000 1.228 64 R HN 0.043 nan 8.270 nan 0.000 0.449 65 I N 2.444 122.997 120.570 -0.027 0.000 2.545 65 I HA 0.655 4.825 4.170 0.000 0.000 0.292 65 I C -0.650 175.453 176.117 -0.023 0.000 1.040 65 I CA -0.842 60.444 61.300 -0.024 0.000 1.068 65 I CB 2.170 40.159 38.000 -0.018 0.000 1.251 65 I HN 0.692 nan 8.210 nan 0.000 0.424 66 A N 5.097 127.902 122.820 -0.027 0.000 2.449 66 A HA 0.635 4.955 4.320 0.000 0.000 0.302 66 A C -0.980 176.589 177.584 -0.024 0.000 1.048 66 A CA -0.642 51.381 52.037 -0.023 0.000 0.708 66 A CB 1.373 20.360 19.000 -0.021 0.000 1.274 66 A HN 0.725 nan 8.150 nan 0.000 0.410 67 E N 0.660 120.850 120.200 -0.017 0.000 2.301 67 E HA 0.440 4.790 4.350 0.000 0.000 0.275 67 E C -0.873 175.724 176.600 -0.005 0.000 1.030 67 E CA -0.633 55.761 56.400 -0.011 0.000 0.852 67 E CB 1.856 31.551 29.700 -0.009 0.000 1.060 67 E HN 0.343 nan 8.360 nan 0.000 0.401 68 V N 4.467 124.386 119.914 0.008 0.000 2.348 68 V HA 0.286 4.406 4.120 0.000 0.000 0.270 68 V C 0.067 176.180 176.094 0.032 0.000 1.037 68 V CA -0.370 61.951 62.300 0.035 0.000 0.872 68 V CB 0.246 32.111 31.823 0.070 0.000 1.002 68 V HN 0.554 nan 8.190 nan 0.000 0.464 69 R N 5.632 126.139 120.500 0.012 0.000 2.686 69 R HA 0.564 4.904 4.340 0.000 0.000 0.286 69 R C -2.856 173.426 176.300 -0.030 0.000 0.969 69 R CA -1.824 54.263 56.100 -0.021 0.000 0.898 69 R CB 2.683 32.964 30.300 -0.032 0.000 1.183 69 R HN 0.397 nan 8.270 nan 0.000 0.456 70 P HA 0.159 nan 4.420 nan 0.000 0.284 70 P C -0.493 176.747 177.300 -0.101 0.000 1.253 70 P CA -0.450 62.613 63.100 -0.062 0.000 0.800 70 P CB 1.189 32.846 31.700 -0.071 0.000 0.961 71 Q N 0.496 120.201 119.800 -0.159 0.000 2.319 71 Q HA 0.274 4.614 4.340 0.000 0.000 0.202 71 Q C 0.013 175.884 176.000 -0.216 0.000 0.896 71 Q CA -0.061 55.570 55.803 -0.288 0.000 0.942 71 Q CB 0.621 28.935 28.738 -0.706 0.000 1.083 71 Q HN 0.235 nan 8.270 nan 0.000 0.510 72 V N 0.183 120.021 119.914 -0.128 0.000 2.969 72 V HA 0.318 4.438 4.120 0.000 0.000 0.304 72 V C -0.817 175.268 176.094 -0.015 0.000 1.192 72 V CA -0.600 61.648 62.300 -0.087 0.000 0.962 72 V CB 2.592 34.268 31.823 -0.244 0.000 1.045 72 V HN 0.040 nan 8.190 nan 0.000 0.428 73 S N 2.258 118.020 115.700 0.103 0.000 2.646 73 S HA 0.978 5.448 4.470 0.000 0.000 0.276 73 S C 0.300 175.015 174.600 0.190 0.000 1.222 73 S CA 0.222 58.484 58.200 0.104 0.000 1.014 73 S CB 1.688 64.940 63.200 0.086 0.000 0.991 73 S HN 1.564 nan 8.310 nan 0.000 0.533 74 G N 0.486 109.356 108.800 0.117 0.000 2.351 74 G HA2 0.267 4.227 3.960 0.000 0.000 0.279 74 G HA3 0.267 4.227 3.960 0.000 0.000 0.279 74 G C -2.003 172.938 174.900 0.068 0.000 1.297 74 G CA -0.891 44.290 45.100 0.135 0.000 0.886 74 G HN 0.502 nan 8.290 nan 0.000 0.493 75 I N 1.415 122.026 120.570 0.069 0.000 2.392 75 I HA 0.371 4.541 4.170 0.000 0.000 0.295 75 I C 0.399 176.540 176.117 0.041 0.000 0.985 75 I CA -0.941 60.383 61.300 0.041 0.000 1.221 75 I CB 1.371 39.395 38.000 0.040 0.000 1.366 75 I HN 0.294 nan 8.210 nan 0.000 0.467 76 I N 6.616 127.200 120.570 0.023 0.000 2.494 76 I HA -0.062 4.108 4.170 0.000 0.000 0.289 76 I C 1.149 177.300 176.117 0.058 0.000 1.106 76 I CA 0.003 61.328 61.300 0.042 0.000 1.369 76 I CB 0.602 38.617 38.000 0.025 0.000 1.410 76 I HN 0.523 nan 8.210 nan 0.000 0.523 77 L N 7.047 128.311 121.223 0.068 0.000 2.095 77 L HA 0.079 4.419 4.340 0.000 0.000 0.204 77 L C 0.881 177.783 176.870 0.053 0.000 1.080 77 L CA 1.688 56.562 54.840 0.056 0.000 0.759 77 L CB -0.188 41.904 42.059 0.055 0.000 0.914 77 L HN 0.629 nan 8.230 nan 0.000 0.439 78 K N -0.974 119.470 120.400 0.074 0.000 2.562 78 K HA 0.305 4.625 4.320 0.000 0.000 0.267 78 K C -1.117 175.524 176.600 0.068 0.000 0.938 78 K CA -0.730 55.585 56.287 0.046 0.000 0.840 78 K CB 1.664 34.176 32.500 0.019 0.000 1.390 78 K HN -0.075 nan 8.250 nan 0.000 0.428 79 R N 2.775 123.254 120.500 -0.036 0.000 2.346 79 R HA 0.301 4.641 4.340 0.000 0.000 0.311 79 R C -0.274 175.846 176.300 -0.300 0.000 0.983 79 R CA -0.342 55.603 56.100 -0.257 0.000 0.880 79 R CB 0.663 30.716 30.300 -0.413 0.000 1.100 79 R HN 0.608 nan 8.270 nan 0.000 0.453 80 N N 3.720 122.260 118.700 -0.267 0.000 2.236 80 N HA 0.060 4.800 4.740 0.000 0.000 0.196 80 N C -0.772 174.708 175.510 -0.050 0.000 1.114 80 N CA 0.162 53.148 53.050 -0.105 0.000 0.859 80 N CB 0.332 38.816 38.487 -0.005 0.000 0.982 80 N HN 0.395 nan 8.380 nan 0.000 0.493 81 F N -0.705 119.145 119.950 -0.167 0.000 2.538 81 F HA 0.640 5.167 4.527 0.000 0.000 0.325 81 F C 0.131 175.874 175.800 -0.094 0.000 1.066 81 F CA -1.315 56.609 58.000 -0.125 0.000 0.946 81 F CB 1.009 39.918 39.000 -0.151 0.000 1.199 81 F HN -0.455 nan 8.300 nan 0.000 0.473 82 K N 2.175 122.625 120.400 0.083 0.000 2.205 82 K HA 0.154 4.474 4.320 0.000 0.000 0.279 82 K C -0.267 176.457 176.600 0.207 0.000 1.027 82 K CA -0.317 55.993 56.287 0.038 0.000 0.932 82 K CB 1.181 33.699 32.500 0.030 0.000 1.032 82 K HN 0.900 nan 8.250 nan 0.000 0.466 83 E N 0.292 120.579 120.200 0.145 0.000 2.344 83 E HA 0.303 4.653 4.350 0.000 0.000 0.270 83 E C 0.522 177.195 176.600 0.122 0.000 1.021 83 E CA -0.185 56.349 56.400 0.223 0.000 0.887 83 E CB 0.293 30.098 29.700 0.174 0.000 0.997 83 E HN 0.737 nan 8.360 nan 0.000 0.429 84 G N 2.589 111.451 108.800 0.102 0.000 2.157 84 G HA2 -0.318 3.642 3.960 0.000 0.000 0.239 84 G HA3 -0.318 3.642 3.960 0.000 0.000 0.239 84 G C 0.257 175.180 174.900 0.039 0.000 0.982 84 G CA 0.219 45.348 45.100 0.048 0.000 0.650 84 G HN 0.886 nan 8.290 nan 0.000 0.527 85 S N -0.399 115.337 115.700 0.059 0.000 2.672 85 S HA 0.650 5.120 4.470 0.000 0.000 0.276 85 S C -0.418 174.190 174.600 0.013 0.000 1.207 85 S CA -0.587 57.641 58.200 0.047 0.000 1.002 85 S CB 2.213 65.457 63.200 0.074 0.000 0.998 85 S HN 0.155 nan 8.310 nan 0.000 0.542 86 D N 0.570 120.984 120.400 0.024 0.000 2.264 86 D HA 0.468 5.108 4.640 0.000 0.000 0.250 86 D C -0.842 175.459 176.300 0.002 0.000 1.113 86 D CA -0.027 53.977 54.000 0.008 0.000 0.871 86 D CB 1.119 41.965 40.800 0.076 0.000 1.167 86 D HN 0.315 nan 8.370 nan 0.000 0.447 87 I N 2.259 122.808 120.570 -0.036 0.000 2.689 87 I HA 0.125 4.295 4.170 0.000 0.000 0.299 87 I C -0.101 175.995 176.117 -0.035 0.000 1.059 87 I CA -0.732 60.538 61.300 -0.049 0.000 1.055 87 I CB 1.987 39.913 38.000 -0.124 0.000 1.243 87 I HN 0.128 nan 8.210 nan 0.000 0.425 88 E N 3.729 123.915 120.200 -0.024 0.000 2.191 88 E HA 0.561 4.911 4.350 0.000 0.000 0.278 88 E C -0.497 176.089 176.600 -0.023 0.000 0.972 88 E CA -0.747 55.644 56.400 -0.015 0.000 0.804 88 E CB 1.786 31.485 29.700 -0.002 0.000 1.110 88 E HN 0.657 nan 8.360 nan 0.000 0.394 89 A N 1.485 124.294 122.820 -0.018 0.000 2.584 89 A HA 0.295 4.615 4.320 0.000 0.000 0.239 89 A C 1.356 178.933 177.584 -0.012 0.000 1.043 89 A CA 1.225 53.252 52.037 -0.016 0.000 0.756 89 A CB -0.497 18.499 19.000 -0.008 0.000 0.963 89 A HN 0.860 nan 8.150 nan 0.000 0.511 90 G N 1.082 109.876 108.800 -0.011 0.000 2.234 90 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 90 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 90 G C 0.370 175.264 174.900 -0.010 0.000 0.987 90 G CA 0.202 45.296 45.100 -0.010 0.000 0.625 90 G HN 1.528 nan 8.290 nan 0.000 0.532 91 V N 1.579 121.487 119.914 -0.009 0.000 2.637 91 V HA 0.476 4.596 4.120 0.000 0.000 0.296 91 V C 1.416 177.513 176.094 0.006 0.000 1.046 91 V CA 0.588 62.886 62.300 -0.004 0.000 1.066 91 V CB 1.602 33.423 31.823 -0.004 0.000 0.968 91 V HN 0.664 nan 8.190 nan 0.000 0.483 92 S N 4.310 120.019 115.700 0.015 0.000 2.571 92 S HA 0.144 4.614 4.470 0.000 0.000 0.297 92 S C 0.864 175.493 174.600 0.049 0.000 1.234 92 S CA -0.262 57.959 58.200 0.035 0.000 1.120 92 S CB -0.183 63.036 63.200 0.032 0.000 0.923 92 S HN 0.566 nan 8.310 nan 0.000 0.504 93 L N 4.833 126.095 121.223 0.065 0.000 2.221 93 L HA 0.302 4.642 4.340 0.000 0.000 0.202 93 L C -0.279 176.581 176.870 -0.017 0.000 1.074 93 L CA 0.349 55.224 54.840 0.058 0.000 0.795 93 L CB -0.013 42.006 42.059 -0.067 0.000 0.960 93 L HN 0.609 nan 8.230 nan 0.000 0.458 94 Y N -0.830 119.575 120.300 0.174 0.000 2.477 94 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 94 Y C -0.313 175.626 175.900 0.065 0.000 0.981 94 Y CA -1.010 57.162 58.100 0.120 0.000 1.033 94 Y CB 1.754 40.286 38.460 0.121 0.000 1.245 94 Y HN -0.142 nan 8.280 nan 0.000 0.455 95 Q N 2.954 122.874 119.800 0.199 0.000 2.340 95 Q HA 0.502 4.842 4.340 0.000 0.000 0.259 95 Q C -1.376 174.688 176.000 0.107 0.000 0.964 95 Q CA -0.178 55.696 55.803 0.119 0.000 0.900 95 Q CB 0.729 29.512 28.738 0.075 0.000 1.228 95 Q HN 0.663 nan 8.270 nan 0.000 0.449 96 I N 3.024 123.639 120.570 0.076 0.000 2.474 96 I HA 0.071 4.241 4.170 0.000 0.000 0.287 96 I C 0.271 176.432 176.117 0.072 0.000 1.048 96 I CA -0.435 60.900 61.300 0.058 0.000 1.383 96 I CB 0.776 38.786 38.000 0.018 0.000 1.412 96 I HN 0.656 nan 8.210 nan 0.000 0.531 97 D N 9.443 129.895 120.400 0.087 0.000 2.479 97 D HA -0.036 4.604 4.640 0.000 0.000 0.257 97 D C -1.466 174.921 176.300 0.145 0.000 1.230 97 D CA -1.198 52.859 54.000 0.096 0.000 0.912 97 D CB 0.886 41.736 40.800 0.083 0.000 1.130 97 D HN 0.270 nan 8.370 nan 0.000 0.515 98 P HA 0.093 nan 4.420 nan 0.000 0.251 98 P C 1.032 178.446 177.300 0.189 0.000 1.223 98 P CA 0.107 63.315 63.100 0.179 0.000 0.796 98 P CB 0.309 32.071 31.700 0.104 0.000 1.068 99 A N 1.438 124.332 122.820 0.123 0.000 1.903 99 A HA -0.232 4.088 4.320 0.000 0.000 0.219 99 A C 2.354 179.981 177.584 0.071 0.000 1.191 99 A CA 3.064 55.152 52.037 0.085 0.000 0.638 99 A CB -1.970 17.063 19.000 0.055 0.000 0.823 99 A HN 0.401 nan 8.150 nan 0.000 0.451 100 T N -4.301 110.276 114.554 0.038 0.000 3.023 100 T HA -0.056 4.294 4.350 0.000 0.000 0.266 100 T C 1.670 176.297 174.700 -0.121 0.000 1.093 100 T CA 1.271 63.332 62.100 -0.064 0.000 1.129 100 T CB -0.493 68.284 68.868 -0.152 0.000 0.899 100 T HN 0.446 nan 8.240 nan 0.000 0.491 101 Y N 1.266 121.595 120.300 0.048 0.000 2.263 101 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 101 Y C 2.908 178.861 175.900 0.088 0.000 1.130 101 Y CA 1.107 59.242 58.100 0.058 0.000 1.179 101 Y CB -0.488 37.998 38.460 0.044 0.000 0.998 101 Y HN 0.243 nan 8.280 nan 0.000 0.532 102 Q N 0.619 120.550 119.800 0.218 0.000 2.050 102 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 102 Q C 2.368 178.459 176.000 0.151 0.000 0.980 102 Q CA 2.052 57.969 55.803 0.190 0.000 0.840 102 Q CB -0.589 28.232 28.738 0.137 0.000 0.898 102 Q HN 0.387 nan 8.270 nan 0.000 0.424 103 A N -0.777 122.093 122.820 0.084 0.000 1.933 103 A HA -0.187 4.133 4.320 0.000 0.000 0.218 103 A C 2.313 179.923 177.584 0.044 0.000 1.175 103 A CA 2.011 54.074 52.037 0.043 0.000 0.628 103 A CB -1.088 17.919 19.000 0.012 0.000 0.814 103 A HN 0.512 nan 8.150 nan 0.000 0.444 104 T N -1.504 113.081 114.554 0.051 0.000 2.708 104 T HA -0.165 4.185 4.350 0.000 0.000 0.266 104 T C 1.820 176.604 174.700 0.140 0.000 1.037 104 T CA 1.656 63.793 62.100 0.061 0.000 1.146 104 T CB -0.436 68.450 68.868 0.030 0.000 0.865 104 T HN 0.543 nan 8.240 nan 0.000 0.435 105 Y N 2.669 122.995 120.300 0.044 0.000 2.097 105 Y HA -0.183 4.367 4.550 0.000 0.000 0.282 105 Y C 2.091 178.008 175.900 0.027 0.000 1.152 105 Y CA 1.253 59.380 58.100 0.045 0.000 1.136 105 Y CB -0.731 37.764 38.460 0.059 0.000 0.975 105 Y HN 0.198 nan 8.280 nan 0.000 0.498 106 D N -0.947 119.417 120.400 -0.060 0.000 2.182 106 D HA -0.154 4.486 4.640 0.000 0.000 0.201 106 D C 2.285 178.525 176.300 -0.100 0.000 0.986 106 D CA 1.523 55.433 54.000 -0.150 0.000 0.847 106 D CB -0.173 40.588 40.800 -0.064 0.000 0.942 106 D HN 0.326 nan 8.370 nan 0.000 0.467 107 S N 0.225 115.903 115.700 -0.037 0.000 2.371 107 S HA -0.027 4.443 4.470 0.000 0.000 0.224 107 S C 2.117 176.703 174.600 -0.023 0.000 1.029 107 S CA 0.794 58.980 58.200 -0.024 0.000 0.978 107 S CB 0.009 63.206 63.200 -0.006 0.000 0.833 107 S HN 0.334 nan 8.310 nan 0.000 0.466 108 A N 2.713 125.532 122.820 -0.001 0.000 1.883 108 A HA -0.208 4.112 4.320 0.000 0.000 0.217 108 A C 1.945 179.513 177.584 -0.026 0.000 1.186 108 A CA 1.951 53.999 52.037 0.017 0.000 0.624 108 A CB -0.595 18.463 19.000 0.096 0.000 0.822 108 A HN 0.676 nan 8.150 nan 0.000 0.444 109 K N -0.540 119.796 120.400 -0.106 0.000 2.486 109 K HA 0.098 4.418 4.320 0.000 0.000 0.194 109 K C 1.700 178.247 176.600 -0.088 0.000 1.033 109 K CA 0.977 57.190 56.287 -0.125 0.000 1.004 109 K CB -0.380 31.973 32.500 -0.245 0.000 0.798 109 K HN 0.284 nan 8.250 nan 0.000 0.495 110 G N 2.174 110.931 108.800 -0.073 0.000 2.404 110 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 110 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 110 G C 1.035 175.916 174.900 -0.032 0.000 1.189 110 G CA 0.705 45.776 45.100 -0.049 0.000 0.789 110 G HN 0.234 nan 8.290 nan 0.000 0.533 111 D N 0.323 120.709 120.400 -0.023 0.000 2.149 111 D HA -0.116 4.524 4.640 0.000 0.000 0.198 111 D C 2.405 178.697 176.300 -0.013 0.000 0.990 111 D CA 0.644 54.636 54.000 -0.013 0.000 0.839 111 D CB -0.242 40.555 40.800 -0.005 0.000 0.948 111 D HN 0.186 nan 8.370 nan 0.000 0.460 112 L N 1.411 122.625 121.223 -0.014 0.000 1.970 112 L HA -0.135 4.205 4.340 0.000 0.000 0.212 112 L C 2.308 179.168 176.870 -0.016 0.000 1.071 112 L CA 2.038 56.871 54.840 -0.012 0.000 0.751 112 L CB -1.188 40.865 42.059 -0.010 0.000 0.889 112 L HN -0.008 nan 8.230 nan 0.000 0.432 113 A N -0.886 121.919 122.820 -0.024 0.000 1.917 113 A HA -0.295 4.025 4.320 0.000 0.000 0.219 113 A C 2.416 179.988 177.584 -0.019 0.000 1.182 113 A CA 2.234 54.257 52.037 -0.023 0.000 0.633 113 A CB -0.612 18.370 19.000 -0.029 0.000 0.819 113 A HN 0.525 nan 8.150 nan 0.000 0.448 114 K N -0.756 119.633 120.400 -0.019 0.000 2.026 114 K HA -0.081 4.239 4.320 0.000 0.000 0.208 114 K C 2.377 178.968 176.600 -0.015 0.000 1.048 114 K CA 1.183 57.460 56.287 -0.016 0.000 0.929 114 K CB -0.316 32.175 32.500 -0.015 0.000 0.713 114 K HN 0.452 nan 8.250 nan 0.000 0.439 115 A N 0.900 123.712 122.820 -0.013 0.000 1.877 115 A HA -0.237 4.083 4.320 0.000 0.000 0.216 115 A C 2.062 179.638 177.584 -0.014 0.000 1.186 115 A CA 1.502 53.532 52.037 -0.012 0.000 0.620 115 A CB -0.553 18.442 19.000 -0.008 0.000 0.822 115 A HN 0.321 nan 8.150 nan 0.000 0.443 116 Q N -0.735 119.058 119.800 -0.013 0.000 2.096 116 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 116 Q C 2.257 178.248 176.000 -0.016 0.000 0.982 116 Q CA 1.846 57.641 55.803 -0.013 0.000 0.850 116 Q CB -0.368 28.363 28.738 -0.012 0.000 0.901 116 Q HN 0.675 nan 8.270 nan 0.000 0.422 117 A N 0.054 122.864 122.820 -0.016 0.000 1.930 117 A HA -0.072 4.248 4.320 0.000 0.000 0.217 117 A C 2.169 179.741 177.584 -0.021 0.000 1.175 117 A CA 1.482 53.508 52.037 -0.018 0.000 0.627 117 A CB -0.775 18.215 19.000 -0.017 0.000 0.815 117 A HN 0.466 nan 8.150 nan 0.000 0.443 118 A N -0.091 122.716 122.820 -0.020 0.000 1.898 118 A HA 0.229 4.549 4.320 0.000 0.000 0.216 118 A C 2.491 180.058 177.584 -0.029 0.000 1.181 118 A CA 1.842 53.865 52.037 -0.024 0.000 0.620 118 A CB -0.974 18.014 19.000 -0.020 0.000 0.819 118 A HN 0.970 nan 8.150 nan 0.000 0.442 119 A N 0.671 123.476 122.820 -0.026 0.000 1.865 119 A HA -0.265 4.055 4.320 0.000 0.000 0.217 119 A C 2.093 179.658 177.584 -0.033 0.000 1.191 119 A CA 1.904 53.925 52.037 -0.028 0.000 0.623 119 A CB -0.904 18.083 19.000 -0.021 0.000 0.826 119 A HN 0.743 nan 8.150 nan 0.000 0.444 120 N N -0.039 118.644 118.700 -0.028 0.000 2.069 120 N HA -0.176 4.564 4.740 0.000 0.000 0.191 120 N C 1.744 177.232 175.510 -0.036 0.000 1.031 120 N CA 1.866 54.899 53.050 -0.028 0.000 0.852 120 N CB -0.225 38.249 38.487 -0.021 0.000 1.018 120 N HN 0.366 nan 8.380 nan 0.000 0.423 121 I N 1.802 122.351 120.570 -0.036 0.000 2.151 121 I HA -0.240 3.930 4.170 0.000 0.000 0.243 121 I C 2.652 178.730 176.117 -0.065 0.000 1.080 121 I CA 1.398 62.672 61.300 -0.044 0.000 1.339 121 I CB -1.740 36.238 38.000 -0.038 0.000 1.039 121 I HN 0.222 nan 8.210 nan 0.000 0.409 122 A N -0.145 122.636 122.820 -0.066 0.000 1.969 122 A HA -0.231 4.089 4.320 0.000 0.000 0.218 122 A C 2.238 179.759 177.584 -0.106 0.000 1.169 122 A CA 1.458 53.441 52.037 -0.090 0.000 0.635 122 A CB -0.545 18.410 19.000 -0.075 0.000 0.810 122 A HN 0.422 nan 8.150 nan 0.000 0.445 123 Q N 0.088 119.842 119.800 -0.077 0.000 2.170 123 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 123 Q C 1.763 177.719 176.000 -0.074 0.000 0.976 123 Q CA 1.497 57.259 55.803 -0.069 0.000 0.858 123 Q CB -0.494 28.218 28.738 -0.042 0.000 0.907 123 Q HN 0.683 nan 8.270 nan 0.000 0.433 124 L N -0.945 120.232 121.223 -0.076 0.000 2.109 124 L HA -0.130 4.210 4.340 0.000 0.000 0.207 124 L C 2.229 179.026 176.870 -0.122 0.000 1.086 124 L CA 1.472 56.268 54.840 -0.072 0.000 0.760 124 L CB -0.722 41.304 42.059 -0.054 0.000 0.910 124 L HN 0.223 nan 8.230 nan 0.000 0.437 125 T N -0.143 114.294 114.554 -0.194 0.000 2.684 125 T HA -0.164 4.186 4.350 0.000 0.000 0.267 125 T C 2.044 176.459 174.700 -0.474 0.000 1.036 125 T CA 1.383 63.247 62.100 -0.394 0.000 1.148 125 T CB -0.165 68.444 68.868 -0.432 0.000 0.863 125 T HN 0.042 nan 8.240 nan 0.000 0.436 126 V N 2.630 122.372 119.914 -0.286 0.000 2.255 126 V HA -0.224 3.896 4.120 0.000 0.000 0.247 126 V C 2.421 178.528 176.094 0.022 0.000 1.051 126 V CA 1.772 63.974 62.300 -0.164 0.000 1.018 126 V CB -0.659 31.082 31.823 -0.137 0.000 0.641 126 V HN 0.464 nan 8.190 nan 0.000 0.445 127 N N -0.073 118.629 118.700 0.004 0.000 2.149 127 N HA -0.186 4.554 4.740 0.000 0.000 0.188 127 N C 1.929 177.487 175.510 0.079 0.000 1.019 127 N CA 1.461 54.544 53.050 0.055 0.000 0.857 127 N CB -0.476 38.024 38.487 0.022 0.000 0.997 127 N HN 0.445 nan 8.380 nan 0.000 0.426 128 R N -0.245 120.281 120.500 0.043 0.000 2.070 128 R HA -0.106 4.234 4.340 0.000 0.000 0.233 128 R C 1.760 178.226 176.300 0.277 0.000 1.137 128 R CA 1.276 57.439 56.100 0.105 0.000 0.945 128 R CB -0.188 30.140 30.300 0.047 0.000 0.845 128 R HN 0.186 nan 8.270 nan 0.000 0.430 129 Y N 0.725 121.099 120.300 0.124 0.000 2.200 129 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 129 Y C 2.330 178.328 175.900 0.163 0.000 1.137 129 Y CA 1.128 59.337 58.100 0.181 0.000 1.163 129 Y CB -1.061 37.570 38.460 0.286 0.000 0.988 129 Y HN 0.295 nan 8.280 nan 0.000 0.518 130 Q N 0.815 120.839 119.800 0.372 0.000 2.173 130 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 130 Q C 1.710 177.733 176.000 0.040 0.000 0.989 130 Q CA 2.051 57.932 55.803 0.129 0.000 0.872 130 Q CB -0.074 28.775 28.738 0.186 0.000 0.909 130 Q HN 0.404 nan 8.270 nan 0.000 0.420 131 K N -0.275 120.176 120.400 0.084 0.000 2.439 131 K HA -0.043 4.277 4.320 0.000 0.000 0.197 131 K C 1.320 177.944 176.600 0.040 0.000 1.041 131 K CA 0.492 56.808 56.287 0.048 0.000 0.970 131 K CB 0.237 32.767 32.500 0.049 0.000 0.773 131 K HN 0.306 nan 8.250 nan 0.000 0.479 132 L N 0.843 122.102 121.223 0.060 0.000 2.693 132 L HA 0.190 4.530 4.340 0.000 0.000 0.235 132 L C 0.261 177.143 176.870 0.020 0.000 1.127 132 L CA -0.316 54.557 54.840 0.057 0.000 0.914 132 L CB 0.144 42.249 42.059 0.076 0.000 1.193 132 L HN 0.035 nan 8.230 nan 0.000 0.502 133 L N 0.330 121.529 121.223 -0.041 0.000 2.483 133 L HA 0.196 4.536 4.340 0.000 0.000 0.276 133 L C 1.507 178.350 176.870 -0.046 0.000 1.213 133 L CA 0.880 55.665 54.840 -0.091 0.000 0.843 133 L CB 0.247 42.182 42.059 -0.206 0.000 1.107 133 L HN 0.340 nan 8.230 nan 0.000 0.487 134 G N 1.239 110.014 108.800 -0.043 0.000 2.205 134 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 134 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 134 G C 0.377 175.276 174.900 -0.002 0.000 0.980 134 G CA 0.354 45.440 45.100 -0.023 0.000 0.632 134 G HN 0.617 nan 8.290 nan 0.000 0.533 135 T N -0.206 114.359 114.554 0.019 0.000 2.948 135 T HA 0.533 4.883 4.350 0.000 0.000 0.285 135 T C 1.287 175.979 174.700 -0.014 0.000 1.019 135 T CA 0.369 62.509 62.100 0.067 0.000 1.013 135 T CB 1.187 70.168 68.868 0.189 0.000 1.117 135 T HN 0.433 nan 8.240 nan 0.000 0.533 136 Q N 0.785 120.498 119.800 -0.144 0.000 2.253 136 Q HA 0.127 4.467 4.340 0.000 0.000 0.210 136 Q C -0.264 175.406 176.000 -0.549 0.000 0.907 136 Q CA 0.606 56.191 55.803 -0.363 0.000 0.948 136 Q CB -0.144 28.332 28.738 -0.435 0.000 1.033 136 Q HN 0.720 nan 8.270 nan 0.000 0.471 137 Y N 0.259 120.529 120.300 -0.050 0.000 2.430 137 Y HA 0.300 4.850 4.550 0.000 0.000 0.248 137 Y C 0.286 176.120 175.900 -0.109 0.000 1.108 137 Y CA -0.783 57.280 58.100 -0.062 0.000 1.264 137 Y CB 0.870 39.304 38.460 -0.044 0.000 1.172 137 Y HN 0.255 nan 8.280 nan 0.000 0.520 138 I N -3.275 117.283 120.570 -0.020 0.000 3.102 138 I HA 0.676 4.846 4.170 0.000 0.000 0.310 138 I C -0.320 175.755 176.117 -0.070 0.000 1.246 138 I CA -1.678 59.556 61.300 -0.111 0.000 0.979 138 I CB 1.720 39.585 38.000 -0.225 0.000 1.267 138 I HN -0.212 nan 8.210 nan 0.000 0.451 139 S N 0.578 116.243 115.700 -0.058 0.000 2.664 139 S HA 0.523 4.993 4.470 0.000 0.000 0.304 139 S C 0.593 175.207 174.600 0.022 0.000 1.099 139 S CA -0.731 57.455 58.200 -0.024 0.000 1.003 139 S CB 1.881 65.069 63.200 -0.021 0.000 1.092 139 S HN 0.868 nan 8.310 nan 0.000 0.525 140 K N 0.487 120.905 120.400 0.030 0.000 2.147 140 K HA -0.164 4.156 4.320 0.000 0.000 0.205 140 K C 2.159 178.836 176.600 0.128 0.000 1.049 140 K CA 1.611 57.945 56.287 0.079 0.000 0.936 140 K CB -0.213 32.315 32.500 0.045 0.000 0.722 140 K HN 0.777 nan 8.250 nan 0.000 0.446 141 Q N 0.294 120.141 119.800 0.077 0.000 2.046 141 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 141 Q C 1.834 177.887 176.000 0.088 0.000 0.975 141 Q CA 1.437 57.284 55.803 0.073 0.000 0.836 141 Q CB -0.495 28.268 28.738 0.041 0.000 0.896 141 Q HN 0.293 nan 8.270 nan 0.000 0.428 142 E N 0.544 120.786 120.200 0.069 0.000 2.147 142 E HA -0.236 4.114 4.350 0.000 0.000 0.199 142 E C 1.833 178.542 176.600 0.180 0.000 1.005 142 E CA 1.462 57.904 56.400 0.069 0.000 0.810 142 E CB -0.396 29.280 29.700 -0.039 0.000 0.736 142 E HN 0.497 nan 8.360 nan 0.000 0.460 143 Y N 1.028 121.381 120.300 0.088 0.000 2.163 143 Y HA -0.196 4.355 4.550 0.000 0.000 0.288 143 Y C 1.732 177.708 175.900 0.126 0.000 1.136 143 Y CA 2.018 60.222 58.100 0.174 0.000 1.147 143 Y CB -0.154 38.374 38.460 0.115 0.000 0.987 143 Y HN 0.063 nan 8.280 nan 0.000 0.509 144 D N -0.230 120.236 120.400 0.110 0.000 2.123 144 D HA -0.192 4.448 4.640 0.000 0.000 0.196 144 D C 2.050 178.330 176.300 -0.033 0.000 0.992 144 D CA 1.190 55.198 54.000 0.014 0.000 0.833 144 D CB -0.260 40.581 40.800 0.070 0.000 0.954 144 D HN 0.376 nan 8.370 nan 0.000 0.455 145 Q N 0.209 120.017 119.800 0.014 0.000 2.124 145 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 145 Q C 2.056 178.045 176.000 -0.018 0.000 0.977 145 Q CA 1.145 56.955 55.803 0.012 0.000 0.850 145 Q CB -0.349 28.417 28.738 0.047 0.000 0.901 145 Q HN 0.272 nan 8.270 nan 0.000 0.429 146 A N -0.132 122.673 122.820 -0.025 0.000 2.014 146 A HA -0.100 4.220 4.320 0.000 0.000 0.218 146 A C 2.027 179.489 177.584 -0.204 0.000 1.163 146 A CA 0.741 52.715 52.037 -0.105 0.000 0.652 146 A CB -0.335 18.605 19.000 -0.101 0.000 0.808 146 A HN 0.314 nan 8.150 nan 0.000 0.449 147 L N -0.434 120.622 121.223 -0.277 0.000 2.072 147 L HA 0.053 4.393 4.340 0.000 0.000 0.205 147 L C 2.742 179.533 176.870 -0.133 0.000 1.079 147 L CA 1.808 56.489 54.840 -0.264 0.000 0.752 147 L CB -0.787 41.084 42.059 -0.315 0.000 0.906 147 L HN 0.341 nan 8.230 nan 0.000 0.436 148 A N -0.879 121.884 122.820 -0.094 0.000 1.933 148 A HA -0.204 4.116 4.320 0.000 0.000 0.218 148 A C 1.946 179.501 177.584 -0.050 0.000 1.175 148 A CA 1.877 53.882 52.037 -0.053 0.000 0.628 148 A CB -0.635 18.346 19.000 -0.032 0.000 0.814 148 A HN 0.487 nan 8.150 nan 0.000 0.444 149 D N 0.157 120.521 120.400 -0.059 0.000 2.117 149 D HA -0.013 4.627 4.640 0.000 0.000 0.198 149 D C 2.288 178.554 176.300 -0.057 0.000 0.982 149 D CA 1.422 55.392 54.000 -0.051 0.000 0.828 149 D CB -0.567 40.201 40.800 -0.053 0.000 0.967 149 D HN 0.405 nan 8.370 nan 0.000 0.464 150 A N 1.142 123.916 122.820 -0.077 0.000 1.892 150 A HA -0.253 4.067 4.320 0.000 0.000 0.218 150 A C 2.141 179.696 177.584 -0.050 0.000 1.188 150 A CA 1.785 53.780 52.037 -0.071 0.000 0.631 150 A CB -0.709 18.236 19.000 -0.091 0.000 0.822 150 A HN 0.163 nan 8.150 nan 0.000 0.447 151 Q N -0.815 118.957 119.800 -0.047 0.000 2.119 151 Q HA -0.241 4.099 4.340 0.000 0.000 0.201 151 Q C 2.219 178.205 176.000 -0.024 0.000 0.972 151 Q CA 2.018 57.803 55.803 -0.031 0.000 0.847 151 Q CB -0.148 28.573 28.738 -0.028 0.000 0.903 151 Q HN 0.802 nan 8.270 nan 0.000 0.433 152 Q N -0.064 119.720 119.800 -0.026 0.000 2.020 152 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 152 Q C 1.856 177.845 176.000 -0.019 0.000 0.982 152 Q CA 2.132 57.923 55.803 -0.020 0.000 0.838 152 Q CB -0.302 28.424 28.738 -0.021 0.000 0.899 152 Q HN 0.414 nan 8.270 nan 0.000 0.423 153 A N 0.083 122.888 122.820 -0.025 0.000 2.015 153 A HA -0.147 4.173 4.320 0.000 0.000 0.219 153 A C 1.709 179.282 177.584 -0.019 0.000 1.163 153 A CA 1.459 53.482 52.037 -0.023 0.000 0.646 153 A CB -0.509 18.473 19.000 -0.029 0.000 0.806 153 A HN 0.437 nan 8.150 nan 0.000 0.448 154 N N 0.546 119.234 118.700 -0.020 0.000 2.216 154 N HA -0.012 4.728 4.740 0.000 0.000 0.183 154 N C 1.818 177.323 175.510 -0.009 0.000 1.017 154 N CA 1.407 54.448 53.050 -0.014 0.000 0.861 154 N CB -0.493 37.984 38.487 -0.015 0.000 0.986 154 N HN 0.433 nan 8.380 nan 0.000 0.428 155 A N 0.835 123.649 122.820 -0.009 0.000 1.902 155 A HA 0.037 4.357 4.320 0.000 0.000 0.217 155 A C 2.304 179.887 177.584 -0.002 0.000 1.181 155 A CA 1.811 53.846 52.037 -0.004 0.000 0.623 155 A CB -0.916 18.081 19.000 -0.005 0.000 0.818 155 A HN 0.287 nan 8.150 nan 0.000 0.443 156 A N 0.008 122.825 122.820 -0.005 0.000 1.908 156 A HA -0.062 4.258 4.320 0.000 0.000 0.218 156 A C 2.368 179.952 177.584 -0.001 0.000 1.181 156 A CA 2.348 54.383 52.037 -0.003 0.000 0.627 156 A CB -1.274 17.722 19.000 -0.006 0.000 0.818 156 A HN 1.249 nan 8.150 nan 0.000 0.445 157 V N -2.702 117.210 119.914 -0.002 0.000 2.548 157 V HA -0.139 3.981 4.120 0.000 0.000 0.249 157 V C 2.089 178.186 176.094 0.005 0.000 1.055 157 V CA 2.725 65.025 62.300 0.000 0.000 1.065 157 V CB -1.641 30.180 31.823 -0.003 0.000 0.681 157 V HN 0.422 nan 8.190 nan 0.000 0.462 158 T N 1.307 115.864 114.554 0.005 0.000 2.720 158 T HA -0.078 4.272 4.350 0.000 0.000 0.268 158 T C 2.170 176.878 174.700 0.013 0.000 1.037 158 T CA 2.174 64.279 62.100 0.009 0.000 1.144 158 T CB -0.608 68.264 68.868 0.007 0.000 0.864 158 T HN 0.795 nan 8.240 nan 0.000 0.444 159 A N 1.417 124.243 122.820 0.011 0.000 1.873 159 A HA 0.211 4.531 4.320 0.000 0.000 0.215 159 A C 2.670 180.266 177.584 0.019 0.000 1.186 159 A CA 1.773 53.819 52.037 0.014 0.000 0.616 159 A CB -1.172 17.835 19.000 0.011 0.000 0.823 159 A HN 0.497 nan 8.150 nan 0.000 0.442 160 A N -0.187 122.643 122.820 0.016 0.000 1.908 160 A HA -0.199 4.121 4.320 0.000 0.000 0.218 160 A C 2.115 179.717 177.584 0.029 0.000 1.181 160 A CA 1.947 53.996 52.037 0.019 0.000 0.627 160 A CB -0.461 18.545 19.000 0.009 0.000 0.818 160 A HN 0.548 nan 8.150 nan 0.000 0.445 161 K N -0.498 119.918 120.400 0.027 0.000 2.057 161 K HA -0.061 4.259 4.320 0.000 0.000 0.207 161 K C 2.330 178.957 176.600 0.046 0.000 1.049 161 K CA 1.070 57.378 56.287 0.036 0.000 0.931 161 K CB -0.308 32.209 32.500 0.027 0.000 0.714 161 K HN 0.460 nan 8.250 nan 0.000 0.440 162 A N 1.500 124.343 122.820 0.038 0.000 1.877 162 A HA -0.128 4.192 4.320 0.000 0.000 0.216 162 A C 2.374 179.990 177.584 0.053 0.000 1.186 162 A CA 1.859 53.920 52.037 0.040 0.000 0.620 162 A CB -0.743 18.276 19.000 0.031 0.000 0.822 162 A HN 0.334 nan 8.150 nan 0.000 0.443 163 A N -0.512 122.339 122.820 0.053 0.000 1.883 163 A HA -0.054 4.266 4.320 0.000 0.000 0.217 163 A C 2.254 179.899 177.584 0.101 0.000 1.186 163 A CA 1.928 54.004 52.037 0.064 0.000 0.624 163 A CB -1.133 17.897 19.000 0.050 0.000 0.822 163 A HN 0.412 nan 8.150 nan 0.000 0.444 164 V N 0.052 120.034 119.914 0.114 0.000 2.252 164 V HA -0.301 3.819 4.120 0.000 0.000 0.249 164 V C 2.668 178.888 176.094 0.211 0.000 1.056 164 V CA 2.646 65.064 62.300 0.197 0.000 1.022 164 V CB -0.765 31.150 31.823 0.154 0.000 0.641 164 V HN 0.732 nan 8.190 nan 0.000 0.445 165 E N 0.219 120.494 120.200 0.125 0.000 2.085 165 E HA -0.201 4.149 4.350 0.000 0.000 0.194 165 E C 2.200 178.832 176.600 0.054 0.000 0.994 165 E CA 2.166 58.613 56.400 0.077 0.000 0.801 165 E CB -0.598 29.136 29.700 0.056 0.000 0.743 165 E HN 0.628 nan 8.360 nan 0.000 0.453 166 T N 0.193 114.788 114.554 0.069 0.000 2.720 166 T HA -0.175 4.175 4.350 0.000 0.000 0.268 166 T C 1.802 176.548 174.700 0.076 0.000 1.037 166 T CA 1.664 63.806 62.100 0.070 0.000 1.144 166 T CB -0.561 68.351 68.868 0.073 0.000 0.864 166 T HN 0.362 nan 8.240 nan 0.000 0.444 167 A N 1.530 124.413 122.820 0.105 0.000 1.877 167 A HA -0.111 4.209 4.320 0.000 0.000 0.216 167 A C 2.307 179.849 177.584 -0.071 0.000 1.186 167 A CA 1.796 53.909 52.037 0.127 0.000 0.620 167 A CB -0.630 18.540 19.000 0.283 0.000 0.822 167 A HN 0.402 nan 8.150 nan 0.000 0.443 168 R N -0.614 119.708 120.500 -0.296 0.000 2.091 168 R HA -0.132 4.208 4.340 0.000 0.000 0.238 168 R C 1.951 178.073 176.300 -0.297 0.000 1.136 168 R CA 1.874 57.590 56.100 -0.640 0.000 0.959 168 R CB -0.400 29.582 30.300 -0.530 0.000 0.856 168 R HN 0.553 nan 8.270 nan 0.000 0.437 169 I N 1.096 121.591 120.570 -0.125 0.000 2.252 169 I HA -0.282 3.888 4.170 0.000 0.000 0.245 169 I C 1.741 177.895 176.117 0.061 0.000 1.102 169 I CA 1.164 62.444 61.300 -0.033 0.000 1.385 169 I CB -0.268 37.775 38.000 0.071 0.000 1.064 169 I HN 0.216 nan 8.210 nan 0.000 0.414 170 N N 0.585 119.328 118.700 0.073 0.000 2.084 170 N HA -0.192 4.548 4.740 0.000 0.000 0.190 170 N C 1.775 177.207 175.510 -0.131 0.000 1.030 170 N CA 1.124 54.196 53.050 0.038 0.000 0.849 170 N CB -0.679 37.913 38.487 0.176 0.000 1.012 170 N HN 0.164 nan 8.380 nan 0.000 0.423 171 L N 1.108 122.293 121.223 -0.064 0.000 2.013 171 L HA -0.143 4.197 4.340 0.000 0.000 0.212 171 L C 2.052 178.835 176.870 -0.144 0.000 1.073 171 L CA 1.754 56.542 54.840 -0.088 0.000 0.753 171 L CB -1.052 40.955 42.059 -0.087 0.000 0.890 171 L HN 0.190 nan 8.230 nan 0.000 0.432 172 A N -1.501 121.207 122.820 -0.188 0.000 1.883 172 A HA -0.266 4.054 4.320 0.000 0.000 0.217 172 A C 2.055 179.484 177.584 -0.259 0.000 1.186 172 A CA 1.975 53.861 52.037 -0.252 0.000 0.624 172 A CB -1.196 17.587 19.000 -0.361 0.000 0.822 172 A HN 0.562 nan 8.150 nan 0.000 0.444 173 Y N 1.146 121.357 120.300 -0.147 0.000 2.632 173 Y HA -0.068 4.482 4.550 0.000 0.000 0.301 173 Y C 2.747 178.540 175.900 -0.177 0.000 1.172 173 Y CA 1.170 59.184 58.100 -0.143 0.000 1.328 173 Y CB -0.766 37.611 38.460 -0.138 0.000 1.016 173 Y HN 0.538 nan 8.280 nan 0.000 0.529 174 T N -1.924 112.563 114.554 -0.111 0.000 3.007 174 T HA -0.181 4.169 4.350 0.000 0.000 0.270 174 T C 0.882 175.573 174.700 -0.015 0.000 1.107 174 T CA 0.331 62.356 62.100 -0.124 0.000 1.118 174 T CB -0.262 68.511 68.868 -0.158 0.000 0.889 174 T HN 0.211 nan 8.240 nan 0.000 0.506 175 K N 2.055 122.452 120.400 -0.006 0.000 2.273 175 K HA 0.414 4.734 4.320 0.000 0.000 0.287 175 K C -1.096 175.546 176.600 0.069 0.000 1.089 175 K CA -0.628 55.676 56.287 0.028 0.000 0.909 175 K CB 0.734 33.228 32.500 -0.009 0.000 1.123 175 K HN 0.062 nan 8.250 nan 0.000 0.473 176 V N 4.702 124.690 119.914 0.124 0.000 2.432 176 V HA 0.268 4.388 4.120 0.000 0.000 0.275 176 V C 0.392 176.573 176.094 0.145 0.000 1.043 176 V CA -0.465 61.931 62.300 0.160 0.000 0.925 176 V CB 0.856 32.815 31.823 0.227 0.000 0.985 176 V HN 1.013 nan 8.190 nan 0.000 0.466 177 T N 0.994 115.612 114.554 0.108 0.000 2.864 177 T HA 0.637 4.987 4.350 0.000 0.000 0.289 177 T C -0.295 174.428 174.700 0.039 0.000 1.082 177 T CA -0.700 61.435 62.100 0.058 0.000 1.009 177 T CB 1.936 70.822 68.868 0.031 0.000 1.234 177 T HN 0.611 nan 8.240 nan 0.000 0.526 178 S N 1.064 116.763 115.700 -0.002 0.000 2.525 178 S HA 0.526 4.996 4.470 0.000 0.000 0.290 178 S C -1.661 172.935 174.600 -0.006 0.000 1.152 178 S CA -1.902 56.288 58.200 -0.017 0.000 1.072 178 S CB 1.098 64.263 63.200 -0.059 0.000 1.027 178 S HN 0.662 nan 8.310 nan 0.000 0.500 179 P HA 0.163 nan 4.420 nan 0.000 0.236 179 P C 0.296 177.595 177.300 -0.002 0.000 1.177 179 P CA 0.364 63.467 63.100 0.005 0.000 0.773 179 P CB -0.315 31.392 31.700 0.011 0.000 0.878 180 I N -4.407 116.156 120.570 -0.012 0.000 2.846 180 I HA 0.563 4.733 4.170 0.000 0.000 0.307 180 I C -0.663 175.439 176.117 -0.026 0.000 1.053 180 I CA -1.272 60.022 61.300 -0.011 0.000 1.050 180 I CB 2.313 40.308 38.000 -0.007 0.000 1.239 180 I HN -0.407 nan 8.210 nan 0.000 0.439 181 S N 1.838 117.525 115.700 -0.021 0.000 2.554 181 S HA 0.879 5.349 4.470 0.000 0.000 0.278 181 S C 0.131 174.698 174.600 -0.055 0.000 1.242 181 S CA -0.019 58.163 58.200 -0.032 0.000 1.051 181 S CB 1.296 64.490 63.200 -0.011 0.000 0.986 181 S HN 1.157 nan 8.310 nan 0.000 0.502 182 G N 1.359 110.110 108.800 -0.083 0.000 2.321 182 G HA2 0.366 4.326 3.960 0.000 0.000 0.296 182 G HA3 0.366 4.326 3.960 0.000 0.000 0.296 182 G C -1.650 173.169 174.900 -0.135 0.000 1.287 182 G CA -1.070 43.954 45.100 -0.126 0.000 0.846 182 G HN 0.632 nan 8.290 nan 0.000 0.508 183 R N -0.105 120.308 120.500 -0.146 0.000 2.265 183 R HA 0.582 4.922 4.340 0.000 0.000 0.314 183 R C -0.340 175.895 176.300 -0.108 0.000 1.053 183 R CA -0.504 55.528 56.100 -0.113 0.000 0.931 183 R CB 0.704 30.944 30.300 -0.100 0.000 1.024 183 R HN 0.509 nan 8.270 nan 0.000 0.457 184 I N 3.690 124.186 120.570 -0.123 0.000 2.440 184 I HA 0.367 4.537 4.170 0.000 0.000 0.294 184 I C 0.627 176.702 176.117 -0.070 0.000 0.995 184 I CA 0.024 61.221 61.300 -0.171 0.000 1.306 184 I CB 1.502 39.261 38.000 -0.403 0.000 1.407 184 I HN 0.795 nan 8.210 nan 0.000 0.501 185 G N 5.719 114.494 108.800 -0.041 0.000 2.666 185 G HA2 0.283 4.243 3.960 0.000 0.000 0.207 185 G HA3 0.283 4.243 3.960 0.000 0.000 0.207 185 G C -0.523 174.435 174.900 0.098 0.000 1.481 185 G CA -0.646 44.467 45.100 0.021 0.000 1.071 185 G HN 0.571 nan 8.290 nan 0.000 0.572 186 K N 0.126 120.584 120.400 0.097 0.000 2.295 186 K HA 0.265 4.585 4.320 0.000 0.000 0.270 186 K C 0.101 176.821 176.600 0.199 0.000 1.011 186 K CA 0.046 56.413 56.287 0.133 0.000 0.953 186 K CB 1.170 33.720 32.500 0.083 0.000 0.956 186 K HN 0.326 nan 8.250 nan 0.000 0.477 187 S N 1.789 117.644 115.700 0.257 0.000 2.513 187 S HA 0.104 4.574 4.470 0.000 0.000 0.276 187 S C 0.540 175.254 174.600 0.190 0.000 1.254 187 S CA -0.756 57.645 58.200 0.335 0.000 1.053 187 S CB 0.350 63.766 63.200 0.360 0.000 0.958 187 S HN 0.457 nan 8.310 nan 0.000 0.491 188 N N 3.020 121.816 118.700 0.160 0.000 2.383 188 N HA 0.103 4.843 4.740 0.000 0.000 0.192 188 N C -0.457 175.085 175.510 0.053 0.000 1.141 188 N CA 0.236 53.335 53.050 0.081 0.000 0.851 188 N CB 0.488 39.008 38.487 0.055 0.000 0.976 188 N HN 0.348 nan 8.380 nan 0.000 0.465 189 V N 0.827 120.784 119.914 0.071 0.000 2.808 189 V HA 0.254 4.374 4.120 0.000 0.000 0.308 189 V C -0.189 175.937 176.094 0.054 0.000 1.099 189 V CA -0.697 61.616 62.300 0.022 0.000 0.920 189 V CB 2.077 33.860 31.823 -0.066 0.000 1.014 189 V HN 0.243 nan 8.190 nan 0.000 0.425 190 T N 2.425 116.996 114.554 0.029 0.000 2.828 190 T HA 0.467 4.817 4.350 0.000 0.000 0.290 190 T C 0.114 174.836 174.700 0.036 0.000 1.019 190 T CA -0.501 61.617 62.100 0.030 0.000 1.031 190 T CB 0.770 69.647 68.868 0.015 0.000 1.001 190 T HN 0.724 nan 8.240 nan 0.000 0.531 191 E N 0.061 120.281 120.200 0.033 0.000 2.413 191 E HA 0.384 4.734 4.350 0.000 0.000 0.263 191 E C 1.299 177.912 176.600 0.022 0.000 1.015 191 E CA 0.656 57.078 56.400 0.036 0.000 0.916 191 E CB 0.212 29.924 29.700 0.019 0.000 0.947 191 E HN 1.076 nan 8.360 nan 0.000 0.440 192 G N 1.603 110.417 108.800 0.023 0.000 2.159 192 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 192 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 192 G C 0.323 175.229 174.900 0.009 0.000 0.977 192 G CA -0.000 45.110 45.100 0.016 0.000 0.652 192 G HN 0.774 nan 8.290 nan 0.000 0.531 193 A N -0.186 122.636 122.820 0.002 0.000 2.425 193 A HA 0.650 4.970 4.320 0.000 0.000 0.249 193 A C 0.426 178.002 177.584 -0.013 0.000 1.084 193 A CA 0.151 52.182 52.037 -0.010 0.000 0.781 193 A CB 0.682 19.665 19.000 -0.028 0.000 1.019 193 A HN 1.486 nan 8.150 nan 0.000 0.490 194 L N 4.284 125.500 121.223 -0.010 0.000 2.315 194 L HA 0.489 4.829 4.340 0.000 0.000 0.283 194 L C 0.038 176.895 176.870 -0.021 0.000 1.089 194 L CA 0.167 55.002 54.840 -0.007 0.000 0.833 194 L CB 0.616 42.673 42.059 -0.002 0.000 1.170 194 L HN 0.643 nan 8.230 nan 0.000 0.442 195 V N 2.731 122.631 119.914 -0.024 0.000 2.667 195 V HA 0.705 4.825 4.120 0.000 0.000 0.308 195 V C -0.465 175.618 176.094 -0.018 0.000 1.048 195 V CA -0.715 61.561 62.300 -0.041 0.000 0.928 195 V CB 1.712 33.486 31.823 -0.082 0.000 1.004 195 V HN 0.829 nan 8.190 nan 0.000 0.444 196 Q N 2.258 122.044 119.800 -0.023 0.000 2.356 196 Q HA 0.363 4.703 4.340 0.000 0.000 0.270 196 Q C -0.348 175.637 176.000 -0.024 0.000 1.058 196 Q CA -0.447 55.349 55.803 -0.012 0.000 0.802 196 Q CB 1.907 30.640 28.738 -0.008 0.000 1.303 196 Q HN 0.953 nan 8.270 nan 0.000 0.444 197 N N 1.272 119.960 118.700 -0.020 0.000 2.411 197 N HA -0.020 4.720 4.740 0.000 0.000 0.265 197 N C 0.394 175.882 175.510 -0.036 0.000 1.266 197 N CA 1.387 54.413 53.050 -0.040 0.000 0.889 197 N CB 0.237 38.700 38.487 -0.039 0.000 1.069 197 N HN 0.901 nan 8.380 nan 0.000 0.476 198 G N 2.263 111.036 108.800 -0.045 0.000 2.141 198 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 198 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 198 G C 0.040 174.922 174.900 -0.030 0.000 0.982 198 G CA 0.401 45.479 45.100 -0.038 0.000 0.662 198 G HN 0.855 nan 8.290 nan 0.000 0.527 199 Q N -0.326 119.455 119.800 -0.031 0.000 2.421 199 Q HA 0.697 5.037 4.340 0.000 0.000 0.255 199 Q C 1.629 177.615 176.000 -0.024 0.000 1.013 199 Q CA 0.348 56.135 55.803 -0.026 0.000 0.895 199 Q CB 1.039 29.760 28.738 -0.028 0.000 1.271 199 Q HN 0.851 nan 8.270 nan 0.000 0.460 200 A N 2.637 125.446 122.820 -0.019 0.000 1.841 200 A HA -0.127 4.193 4.320 0.000 0.000 0.216 200 A C 1.387 178.961 177.584 -0.016 0.000 1.199 200 A CA 1.802 53.830 52.037 -0.016 0.000 0.621 200 A CB -1.068 17.925 19.000 -0.012 0.000 0.835 200 A HN 0.893 nan 8.150 nan 0.000 0.445 201 T N 0.219 114.764 114.554 -0.015 0.000 2.834 201 T HA 0.502 4.852 4.350 0.000 0.000 0.298 201 T C 0.207 174.898 174.700 -0.016 0.000 0.966 201 T CA -0.190 61.903 62.100 -0.012 0.000 1.141 201 T CB 0.253 69.117 68.868 -0.008 0.000 0.905 201 T HN 0.909 nan 8.240 nan 0.000 0.535 202 A N 4.838 127.653 122.820 -0.009 0.000 2.466 202 A HA 0.366 4.686 4.320 0.000 0.000 0.238 202 A C 1.598 179.182 177.584 0.001 0.000 1.074 202 A CA -0.396 51.637 52.037 -0.006 0.000 0.774 202 A CB -0.055 18.947 19.000 0.003 0.000 1.015 202 A HN 1.001 nan 8.150 nan 0.000 0.498 203 L N 0.497 121.719 121.223 -0.002 0.000 2.109 203 L HA 0.226 4.566 4.340 0.000 0.000 0.207 203 L C 1.184 178.144 176.870 0.150 0.000 1.086 203 L CA 1.349 56.193 54.840 0.007 0.000 0.760 203 L CB -0.627 41.345 42.059 -0.146 0.000 0.910 203 L HN 0.867 nan 8.230 nan 0.000 0.437 204 A N -1.447 121.452 122.820 0.132 0.000 2.566 204 A HA 0.660 4.980 4.320 0.000 0.000 0.290 204 A C -0.972 176.623 177.584 0.019 0.000 1.071 204 A CA -0.434 51.665 52.037 0.104 0.000 0.658 204 A CB 1.197 20.270 19.000 0.122 0.000 1.285 204 A HN -0.120 nan 8.150 nan 0.000 0.427 205 T N 0.786 115.330 114.554 -0.017 0.000 2.848 205 T HA 0.622 4.972 4.350 0.000 0.000 0.285 205 T C -0.661 173.995 174.700 -0.072 0.000 0.995 205 T CA -0.082 61.997 62.100 -0.035 0.000 0.970 205 T CB 1.234 70.091 68.868 -0.018 0.000 0.976 205 T HN 1.871 nan 8.240 nan 0.000 0.441 206 V N 2.445 122.313 119.914 -0.077 0.000 2.628 206 V HA 0.722 4.842 4.120 0.000 0.000 0.306 206 V C -1.107 174.947 176.094 -0.067 0.000 1.045 206 V CA -0.659 61.585 62.300 -0.094 0.000 0.905 206 V CB 1.874 33.624 31.823 -0.122 0.000 0.997 206 V HN 0.873 nan 8.190 nan 0.000 0.436 207 Q N 3.456 123.213 119.800 -0.072 0.000 2.325 207 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 207 Q C -0.939 175.016 176.000 -0.075 0.000 1.020 207 Q CA -0.396 55.372 55.803 -0.058 0.000 0.785 207 Q CB 2.560 31.267 28.738 -0.052 0.000 1.259 207 Q HN 0.912 nan 8.270 nan 0.000 0.452 208 Q N 3.154 122.925 119.800 -0.049 0.000 2.297 208 Q HA 0.122 4.462 4.340 0.000 0.000 0.267 208 Q C -0.073 175.880 176.000 -0.077 0.000 1.006 208 Q CA 0.164 55.934 55.803 -0.056 0.000 0.896 208 Q CB 0.642 29.393 28.738 0.021 0.000 1.186 208 Q HN 0.757 nan 8.270 nan 0.000 0.392 209 L N 3.009 124.134 121.223 -0.164 0.000 2.515 209 L HA 0.070 4.410 4.340 0.000 0.000 0.223 209 L C 1.523 178.340 176.870 -0.088 0.000 1.079 209 L CA -0.078 54.672 54.840 -0.151 0.000 0.857 209 L CB -0.034 41.871 42.059 -0.256 0.000 1.050 209 L HN 0.696 nan 8.230 nan 0.000 0.476 210 D N 0.727 121.074 120.400 -0.088 0.000 2.103 210 D HA -0.003 4.637 4.640 0.000 0.000 0.199 210 D C -1.787 174.464 176.300 -0.081 0.000 0.978 210 D CA 0.585 54.592 54.000 0.011 0.000 0.829 210 D CB -0.598 40.250 40.800 0.081 0.000 0.981 210 D HN 0.142 nan 8.370 nan 0.000 0.464 211 P HA 0.340 nan 4.420 nan 0.000 0.286 211 P C -0.659 176.482 177.300 -0.266 0.000 1.261 211 P CA -0.439 62.455 63.100 -0.342 0.000 0.821 211 P CB 1.889 33.166 31.700 -0.705 0.000 1.013 212 I N 2.115 122.643 120.570 -0.070 0.000 2.608 212 I HA 0.387 4.557 4.170 0.000 0.000 0.295 212 I C -0.889 175.310 176.117 0.137 0.000 1.049 212 I CA -1.188 60.109 61.300 -0.004 0.000 1.063 212 I CB 1.303 39.314 38.000 0.019 0.000 1.248 212 I HN 0.164 nan 8.210 nan 0.000 0.424 213 Y N 5.582 125.987 120.300 0.174 0.000 2.309 213 Y HA 0.445 4.995 4.550 0.000 0.000 0.327 213 Y C -0.036 175.928 175.900 0.107 0.000 1.172 213 Y CA -0.799 57.394 58.100 0.155 0.000 1.280 213 Y CB 1.360 39.891 38.460 0.118 0.000 1.234 213 Y HN 0.135 nan 8.280 nan 0.000 0.512 214 V N 4.064 124.165 119.914 0.312 0.000 2.380 214 V HA 0.206 4.326 4.120 0.000 0.000 0.286 214 V C -0.727 175.430 176.094 0.106 0.000 1.015 214 V CA -1.203 61.197 62.300 0.167 0.000 0.834 214 V CB 1.331 33.243 31.823 0.147 0.000 1.009 214 V HN 0.600 nan 8.190 nan 0.000 0.428 215 D N 2.990 123.426 120.400 0.061 0.000 2.389 215 D HA 0.400 5.040 4.640 0.000 0.000 0.247 215 D C -0.280 176.031 176.300 0.018 0.000 1.128 215 D CA 0.359 54.366 54.000 0.012 0.000 0.884 215 D CB 2.029 42.833 40.800 0.006 0.000 1.194 215 D HN 0.259 nan 8.370 nan 0.000 0.441 216 V N 2.374 122.284 119.914 -0.006 0.000 2.604 216 V HA 0.386 4.506 4.120 0.000 0.000 0.305 216 V C -0.064 176.024 176.094 -0.011 0.000 1.043 216 V CA -0.435 61.864 62.300 -0.002 0.000 0.888 216 V CB 2.338 34.156 31.823 -0.009 0.000 0.995 216 V HN 0.522 nan 8.190 nan 0.000 0.429 217 T N 4.848 119.400 114.554 -0.002 0.000 2.792 217 T HA 0.438 4.788 4.350 0.000 0.000 0.280 217 T C -0.726 173.977 174.700 0.005 0.000 0.990 217 T CA -0.455 61.642 62.100 -0.004 0.000 0.960 217 T CB 1.292 70.153 68.868 -0.011 0.000 0.939 217 T HN 0.486 nan 8.240 nan 0.000 0.439 218 Q N 1.769 121.576 119.800 0.012 0.000 2.307 218 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 218 Q C -0.089 175.920 176.000 0.015 0.000 0.961 218 Q CA -0.287 55.529 55.803 0.022 0.000 0.882 218 Q CB 2.120 30.883 28.738 0.042 0.000 1.264 218 Q HN 0.659 nan 8.270 nan 0.000 0.446 219 S N 0.683 116.389 115.700 0.011 0.000 2.614 219 S HA 0.171 4.641 4.470 0.000 0.000 0.265 219 S C 1.229 175.835 174.600 0.009 0.000 1.303 219 S CA -0.101 58.102 58.200 0.005 0.000 1.000 219 S CB 0.913 64.114 63.200 0.001 0.000 0.935 219 S HN 0.656 nan 8.310 nan 0.000 0.551 220 S N 1.779 117.483 115.700 0.005 0.000 2.362 220 S HA -0.085 4.385 4.470 0.000 0.000 0.221 220 S C 1.931 176.534 174.600 0.006 0.000 1.032 220 S CA 0.986 59.190 58.200 0.007 0.000 0.973 220 S CB -0.409 62.793 63.200 0.004 0.000 0.849 220 S HN 0.875 nan 8.310 nan 0.000 0.465 221 N N 1.932 120.634 118.700 0.004 0.000 2.520 221 N HA -0.079 4.661 4.740 0.000 0.000 0.185 221 N C -0.256 175.257 175.510 0.005 0.000 1.068 221 N CA 0.883 53.935 53.050 0.003 0.000 0.911 221 N CB -0.433 38.054 38.487 0.001 0.000 0.961 221 N HN 0.505 nan 8.380 nan 0.000 0.446 226 L N 2.296 123.539 121.223 0.034 0.000 1.970 226 L HA -0.146 4.194 4.340 0.000 0.000 0.212 226 L C 2.026 178.906 176.870 0.017 0.000 1.071 226 L CA 1.907 56.775 54.840 0.047 0.000 0.751 226 L CB -0.296 41.811 42.059 0.079 0.000 0.889 226 L HN 0.235 nan 8.230 nan 0.000 0.432 227 K N -0.750 119.654 120.400 0.006 0.000 2.074 227 K HA -0.294 4.026 4.320 0.000 0.000 0.209 227 K C 2.027 178.613 176.600 -0.023 0.000 1.048 227 K CA 1.839 58.114 56.287 -0.019 0.000 0.926 227 K CB -0.128 32.364 32.500 -0.014 0.000 0.713 227 K HN 0.226 nan 8.250 nan 0.000 0.444 228 Q N 1.188 120.982 119.800 -0.010 0.000 2.167 228 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 228 Q C 1.629 177.623 176.000 -0.010 0.000 0.970 228 Q CA 1.493 57.290 55.803 -0.009 0.000 0.855 228 Q CB 0.120 28.856 28.738 -0.002 0.000 0.911 228 Q HN 0.260 nan 8.270 nan 0.000 0.438 229 E N -0.493 119.704 120.200 -0.005 0.000 2.028 229 E HA -0.110 4.240 4.350 0.000 0.000 0.190 229 E C 1.976 178.563 176.600 -0.022 0.000 0.984 229 E CA 1.142 57.541 56.400 -0.002 0.000 0.800 229 E CB -0.107 29.603 29.700 0.017 0.000 0.758 229 E HN 0.390 nan 8.360 nan 0.000 0.448 230 L N 0.492 121.687 121.223 -0.046 0.000 2.012 230 L HA -0.167 4.173 4.340 0.000 0.000 0.210 230 L C 2.327 179.146 176.870 -0.085 0.000 1.073 230 L CA 1.210 55.990 54.840 -0.100 0.000 0.748 230 L CB -0.445 41.496 42.059 -0.195 0.000 0.891 230 L HN 0.070 nan 8.230 nan 0.000 0.431 231 A N -0.783 121.997 122.820 -0.067 0.000 2.261 231 A HA -0.098 4.222 4.320 0.000 0.000 0.208 231 A C 1.712 179.275 177.584 -0.035 0.000 1.223 231 A CA 1.028 53.034 52.037 -0.052 0.000 0.833 231 A CB -0.808 18.166 19.000 -0.044 0.000 0.830 231 A HN 0.508 nan 8.150 nan 0.000 0.483 232 N N -0.505 118.177 118.700 -0.030 0.000 2.414 232 N HA 0.204 4.944 4.740 0.000 0.000 0.177 232 N C 0.968 176.467 175.510 -0.018 0.000 1.062 232 N CA 0.955 53.994 53.050 -0.019 0.000 0.890 232 N CB 0.093 38.573 38.487 -0.011 0.000 1.070 232 N HN 0.438 nan 8.380 nan 0.000 0.454 233 G N 0.941 109.726 108.800 -0.025 0.000 2.350 233 G HA2 -0.237 3.723 3.960 0.000 0.000 0.298 233 G HA3 -0.237 3.723 3.960 0.000 0.000 0.298 233 G C -0.070 174.824 174.900 -0.011 0.000 1.037 233 G CA 0.843 45.930 45.100 -0.022 0.000 1.074 233 G HN 0.518 nan 8.290 nan 0.000 0.511 234 T N -2.698 111.853 114.554 -0.005 0.000 3.658 234 T HA 0.589 4.939 4.350 0.000 0.000 0.245 234 T C 0.834 175.539 174.700 0.008 0.000 1.292 234 T CA 0.130 62.231 62.100 0.002 0.000 1.598 234 T CB 0.078 68.948 68.868 0.003 0.000 0.861 234 T HN 1.424 nan 8.240 nan 0.000 0.663 235 L N -1.747 119.482 121.223 0.010 0.000 1.465 235 L HA 0.407 4.747 4.340 0.000 0.000 0.144 235 L C 1.384 178.268 176.870 0.024 0.000 1.333 235 L CA -0.621 54.231 54.840 0.020 0.000 1.203 235 L CB -0.497 41.578 42.059 0.028 0.000 2.504 235 L HN 0.189 nan 8.230 nan 0.000 0.485 236 K N 1.596 122.009 120.400 0.020 0.000 1.992 236 K HA 0.188 4.508 4.320 0.000 0.000 0.207 236 K C -0.283 176.334 176.600 0.029 0.000 1.021 236 K CA 0.743 57.049 56.287 0.032 0.000 1.018 236 K CB -0.717 31.794 32.500 0.019 0.000 1.129 236 K HN 0.281 nan 8.250 nan 0.000 0.471 237 Q N 0.351 120.164 119.800 0.022 0.000 2.344 237 Q HA -0.075 4.265 4.340 0.000 0.000 0.320 237 Q C -1.563 174.448 176.000 0.018 0.000 1.238 237 Q CA 1.332 57.145 55.803 0.017 0.000 0.798 237 Q CB -1.077 27.667 28.738 0.011 0.000 0.929 237 Q HN 0.585 nan 8.270 nan 0.000 0.314 238 E N 2.274 122.486 120.200 0.020 0.000 2.661 238 E HA 0.010 4.360 4.350 0.000 0.000 0.251 238 E C -0.194 176.422 176.600 0.026 0.000 1.168 238 E CA 0.493 56.904 56.400 0.018 0.000 0.537 238 E CB -0.291 29.416 29.700 0.012 0.000 1.052 238 E HN 0.764 nan 8.360 nan 0.000 0.441 239 N N 0.196 118.909 118.700 0.022 0.000 1.188 239 N HA -0.299 4.441 4.740 0.000 0.000 0.128 239 N C 0.810 176.339 175.510 0.032 0.000 0.759 239 N CA 1.371 54.435 53.050 0.025 0.000 0.905 239 N CB -1.131 37.372 38.487 0.027 0.000 1.156 239 N HN 0.435 nan 8.380 nan 0.000 0.553 240 G N 0.711 109.539 108.800 0.045 0.000 3.518 240 G HA2 0.286 4.246 3.960 0.000 0.000 0.273 240 G HA3 0.286 4.246 3.960 0.000 0.000 0.273 240 G C -0.518 174.450 174.900 0.113 0.000 1.199 240 G CA 0.011 45.144 45.100 0.054 0.000 0.899 240 G HN 0.232 nan 8.290 nan 0.000 0.533 241 K N 0.146 120.617 120.400 0.118 0.000 2.371 241 K HA 0.668 4.988 4.320 0.000 0.000 0.251 241 K C -0.542 176.159 176.600 0.169 0.000 0.934 241 K CA -0.756 55.643 56.287 0.187 0.000 0.798 241 K CB 2.652 35.215 32.500 0.105 0.000 1.204 241 K HN 0.069 nan 8.250 nan 0.000 0.427 242 A N 2.414 125.401 122.820 0.279 0.000 2.316 242 A HA 0.348 4.668 4.320 0.000 0.000 0.284 242 A C -0.377 177.258 177.584 0.086 0.000 1.115 242 A CA -0.468 51.692 52.037 0.205 0.000 0.812 242 A CB 0.424 19.633 19.000 0.348 0.000 1.064 242 A HN 0.445 nan 8.150 nan 0.000 0.489 243 K N 0.787 121.220 120.400 0.054 0.000 2.143 243 K HA 0.597 4.917 4.320 0.000 0.000 0.272 243 K C -0.951 175.663 176.600 0.025 0.000 1.001 243 K CA -0.248 56.043 56.287 0.006 0.000 0.915 243 K CB 1.596 34.100 32.500 0.007 0.000 1.047 243 K HN 0.400 nan 8.250 nan 0.000 0.458 244 V N 1.171 121.078 119.914 -0.011 0.000 2.925 244 V HA 0.372 4.492 4.120 0.000 0.000 0.311 244 V C -0.508 175.692 176.094 0.177 0.000 1.104 244 V CA -0.728 61.618 62.300 0.076 0.000 0.954 244 V CB 2.442 34.312 31.823 0.078 0.000 1.022 244 V HN 0.971 nan 8.190 nan 0.000 0.427 245 S N 4.121 119.982 115.700 0.268 0.000 2.607 245 S HA 0.795 5.265 4.470 0.000 0.000 0.303 245 S C -0.951 173.852 174.600 0.339 0.000 1.086 245 S CA -0.782 57.636 58.200 0.363 0.000 0.995 245 S CB 1.777 65.105 63.200 0.213 0.000 1.084 245 S HN 0.560 nan 8.310 nan 0.000 0.507 246 L N 1.416 122.774 121.223 0.226 0.000 2.322 246 L HA 0.580 4.920 4.340 0.000 0.000 0.279 246 L C -1.330 175.539 176.870 -0.002 0.000 1.036 246 L CA -0.945 53.846 54.840 -0.083 0.000 0.807 246 L CB 1.486 43.230 42.059 -0.524 0.000 1.226 246 L HN 0.669 nan 8.230 nan 0.000 0.433 247 I N 2.084 122.632 120.570 -0.037 0.000 2.439 247 I HA 0.181 4.351 4.170 0.000 0.000 0.283 247 I C 0.569 176.658 176.117 -0.046 0.000 1.023 247 I CA 0.140 61.435 61.300 -0.008 0.000 1.100 247 I CB 1.919 39.930 38.000 0.018 0.000 1.238 247 I HN 0.502 nan 8.210 nan 0.000 0.445 248 T N 2.784 117.309 114.554 -0.048 0.000 2.652 248 T HA 0.057 4.407 4.350 0.000 0.000 0.319 248 T C 1.705 176.389 174.700 -0.026 0.000 1.029 248 T CA 0.578 62.638 62.100 -0.067 0.000 0.990 248 T CB 0.569 69.400 68.868 -0.061 0.000 1.098 248 T HN 0.757 nan 8.240 nan 0.000 0.520 249 S N 1.009 116.695 115.700 -0.023 0.000 2.368 249 S HA -0.244 4.226 4.470 0.000 0.000 0.226 249 S C 1.553 176.159 174.600 0.010 0.000 1.044 249 S CA 2.297 60.499 58.200 0.003 0.000 1.062 249 S CB -1.139 62.062 63.200 0.002 0.000 0.931 249 S HN 0.905 nan 8.310 nan 0.000 0.440 250 D N 0.596 121.000 120.400 0.007 0.000 2.183 250 D HA 0.282 4.922 4.640 0.000 0.000 0.203 250 D C 1.537 177.846 176.300 0.014 0.000 0.969 250 D CA 0.972 54.979 54.000 0.012 0.000 0.842 250 D CB -0.808 39.999 40.800 0.012 0.000 0.957 250 D HN 0.807 nan 8.370 nan 0.000 0.484 251 G N -0.502 108.307 108.800 0.015 0.000 2.173 251 G HA2 -0.148 3.812 3.960 0.000 0.000 0.142 251 G HA3 -0.148 3.812 3.960 0.000 0.000 0.142 251 G C -0.091 174.824 174.900 0.026 0.000 1.019 251 G CA -0.268 44.844 45.100 0.019 0.000 0.699 251 G HN 0.304 nan 8.290 nan 0.000 0.495 252 I N 1.749 122.337 120.570 0.031 0.000 2.428 252 I HA 0.369 4.539 4.170 0.000 0.000 0.289 252 I C 0.635 176.791 176.117 0.064 0.000 1.019 252 I CA -0.958 60.369 61.300 0.044 0.000 1.351 252 I CB 1.295 39.323 38.000 0.047 0.000 1.412 252 I HN 0.169 nan 8.210 nan 0.000 0.513 253 K N 5.826 126.270 120.400 0.074 0.000 2.270 253 K HA 0.261 4.581 4.320 0.000 0.000 0.276 253 K C -0.654 176.045 176.600 0.164 0.000 1.023 253 K CA -0.146 56.206 56.287 0.108 0.000 0.955 253 K CB 0.319 32.874 32.500 0.091 0.000 0.975 253 K HN 0.224 nan 8.250 nan 0.000 0.471 254 F N 4.043 123.991 119.950 -0.005 0.000 2.456 254 F HA 0.235 4.762 4.527 0.000 0.000 0.358 254 F C -1.449 174.373 175.800 0.036 0.000 1.095 254 F CA -2.264 55.734 58.000 -0.005 0.000 1.216 254 F CB 0.583 39.551 39.000 -0.053 0.000 1.125 254 F HN 0.572 nan 8.300 nan 0.000 0.549 255 P HA -0.191 nan 4.420 nan 0.000 0.217 255 P C -0.592 176.635 177.300 -0.121 0.000 1.151 255 P CA 1.518 64.496 63.100 -0.203 0.000 0.849 255 P CB -0.008 31.513 31.700 -0.299 0.000 0.787 256 Q N 0.175 119.890 119.800 -0.141 0.000 2.301 256 Q HA 0.317 4.657 4.340 0.000 0.000 0.267 256 Q C -0.811 175.338 176.000 0.248 0.000 1.035 256 Q CA -0.778 55.042 55.803 0.029 0.000 0.856 256 Q CB 1.328 30.062 28.738 -0.008 0.000 1.337 256 Q HN 0.071 nan 8.270 nan 0.000 0.450 257 D N 0.606 121.107 120.400 0.167 0.000 2.229 257 D HA 0.611 5.251 4.640 0.000 0.000 0.249 257 D C 0.111 176.341 176.300 -0.117 0.000 1.027 257 D CA -0.507 53.586 54.000 0.155 0.000 0.923 257 D CB 1.282 42.132 40.800 0.085 0.000 1.174 257 D HN 0.682 nan 8.370 nan 0.000 0.443 258 G N -0.818 107.592 108.800 -0.651 0.000 2.971 258 G HA2 0.602 4.562 3.960 0.000 0.000 0.235 258 G HA3 0.602 4.562 3.960 0.000 0.000 0.235 258 G C -0.921 173.654 174.900 -0.542 0.000 1.351 258 G CA -0.587 43.878 45.100 -1.059 0.000 1.039 258 G HN 0.405 nan 8.290 nan 0.000 0.563 259 T N 0.159 114.448 114.554 -0.442 0.000 2.881 259 T HA 0.439 4.789 4.350 0.000 0.000 0.290 259 T C -1.354 173.250 174.700 -0.160 0.000 1.000 259 T CA -0.239 61.743 62.100 -0.197 0.000 0.978 259 T CB 1.703 70.507 68.868 -0.108 0.000 0.997 259 T HN 0.424 nan 8.240 nan 0.000 0.443 260 L N 4.500 125.650 121.223 -0.122 0.000 2.294 260 L HA 0.611 4.951 4.340 0.000 0.000 0.283 260 L C -0.026 176.656 176.870 -0.314 0.000 1.015 260 L CA -0.634 54.071 54.840 -0.224 0.000 0.831 260 L CB 0.662 42.569 42.059 -0.253 0.000 1.217 260 L HN 0.672 nan 8.230 nan 0.000 0.420 261 E N 3.421 123.451 120.200 -0.284 0.000 2.319 261 E HA 0.338 4.688 4.350 0.000 0.000 0.268 261 E C -0.608 175.757 176.600 -0.392 0.000 1.050 261 E CA 0.084 56.374 56.400 -0.184 0.000 0.878 261 E CB 0.678 30.336 29.700 -0.069 0.000 1.066 261 E HN 0.501 nan 8.360 nan 0.000 0.406 262 F N 0.296 120.242 119.950 -0.006 0.000 2.798 262 F HA 0.155 4.682 4.527 0.000 0.000 0.328 262 F C 1.505 177.300 175.800 -0.008 0.000 1.098 262 F CA 0.090 58.086 58.000 -0.006 0.000 1.172 262 F CB 0.642 39.640 39.000 -0.003 0.000 1.072 262 F HN 0.542 nan 8.300 nan 0.000 0.555 263 S N -1.797 113.986 115.700 0.139 0.000 2.558 263 S HA 0.089 4.559 4.470 0.000 0.000 0.217 263 S C 0.044 174.667 174.600 0.039 0.000 0.975 263 S CA 0.134 58.384 58.200 0.084 0.000 0.912 263 S CB -0.110 63.129 63.200 0.065 0.000 0.776 263 S HN 0.114 nan 8.310 nan 0.000 0.526 264 D N 2.088 122.496 120.400 0.014 0.000 2.421 264 D HA 0.445 5.085 4.640 0.000 0.000 0.254 264 D C -0.546 175.739 176.300 -0.025 0.000 1.238 264 D CA -0.247 53.745 54.000 -0.013 0.000 0.919 264 D CB 2.188 42.966 40.800 -0.037 0.000 1.152 264 D HN 0.247 nan 8.370 nan 0.000 0.552 265 V N -0.607 119.303 119.914 -0.007 0.000 3.113 265 V HA 0.806 4.926 4.120 0.000 0.000 0.316 265 V C 0.084 176.171 176.094 -0.012 0.000 1.125 265 V CA -0.618 61.678 62.300 -0.008 0.000 1.026 265 V CB 2.185 34.022 31.823 0.023 0.000 1.080 265 V HN 0.320 nan 8.190 nan 0.000 0.444 266 T N 1.188 115.735 114.554 -0.013 0.000 2.930 266 T HA 0.474 4.824 4.350 0.000 0.000 0.313 266 T C -0.639 174.057 174.700 -0.005 0.000 1.019 266 T CA -0.251 61.842 62.100 -0.012 0.000 1.004 266 T CB 1.183 70.039 68.868 -0.020 0.000 0.987 266 T HN 0.633 nan 8.240 nan 0.000 0.456 267 V N 4.087 124.001 119.914 -0.001 0.000 2.304 267 V HA 0.185 4.305 4.120 0.000 0.000 0.262 267 V C 0.726 176.819 176.094 -0.001 0.000 1.061 267 V CA -0.965 61.336 62.300 0.002 0.000 0.872 267 V CB 0.522 32.349 31.823 0.006 0.000 1.077 267 V HN 0.858 nan 8.190 nan 0.000 0.480 268 D N 3.705 124.103 120.400 -0.003 0.000 2.520 268 D HA -0.084 4.556 4.640 0.000 0.000 0.243 268 D C 0.973 177.271 176.300 -0.003 0.000 1.160 268 D CA 0.221 54.218 54.000 -0.005 0.000 0.877 268 D CB 1.256 42.053 40.800 -0.007 0.000 1.150 268 D HN 0.528 nan 8.370 nan 0.000 0.494 269 Q N 2.114 121.912 119.800 -0.004 0.000 2.230 269 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 269 Q C 2.044 178.043 176.000 -0.003 0.000 0.963 269 Q CA 1.704 57.506 55.803 -0.003 0.000 0.866 269 Q CB -0.038 28.698 28.738 -0.003 0.000 0.931 269 Q HN 0.726 nan 8.270 nan 0.000 0.452 270 T N -3.889 110.662 114.554 -0.004 0.000 2.942 270 T HA -0.060 4.290 4.350 0.000 0.000 0.265 270 T C 1.659 176.356 174.700 -0.005 0.000 1.062 270 T CA 1.441 63.539 62.100 -0.005 0.000 1.139 270 T CB -0.295 68.569 68.868 -0.006 0.000 0.883 270 T HN 0.379 nan 8.240 nan 0.000 0.468 271 T N -2.986 111.565 114.554 -0.005 0.000 2.964 271 T HA 0.522 4.872 4.350 0.000 0.000 0.249 271 T C 1.871 176.570 174.700 -0.002 0.000 1.000 271 T CA 0.557 62.654 62.100 -0.005 0.000 0.992 271 T CB -0.024 68.839 68.868 -0.007 0.000 1.087 271 T HN 0.862 nan 8.240 nan 0.000 0.489 272 G N 1.643 110.443 108.800 -0.001 0.000 2.141 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 272 G C 0.175 175.077 174.900 0.004 0.000 0.982 272 G CA 0.063 45.164 45.100 0.002 0.000 0.662 272 G HN 0.784 nan 8.290 nan 0.000 0.527 273 S N -0.555 115.145 115.700 0.001 0.000 2.576 273 S HA 0.536 5.006 4.470 0.000 0.000 0.272 273 S C 0.207 174.810 174.600 0.005 0.000 1.352 273 S CA 0.310 58.510 58.200 0.001 0.000 1.021 273 S CB 1.467 64.665 63.200 -0.005 0.000 0.887 273 S HN 0.453 nan 8.310 nan 0.000 0.542 274 I N 1.387 121.962 120.570 0.008 0.000 2.465 274 I HA 0.321 4.491 4.170 0.000 0.000 0.291 274 I C -0.128 175.990 176.117 0.001 0.000 1.014 274 I CA 0.159 61.466 61.300 0.012 0.000 1.093 274 I CB 2.186 40.205 38.000 0.032 0.000 1.267 274 I HN 0.534 nan 8.210 nan 0.000 0.431 275 T N 6.832 121.380 114.554 -0.010 0.000 2.829 275 T HA 0.760 5.111 4.350 0.000 0.000 0.280 275 T C -0.536 174.137 174.700 -0.046 0.000 0.999 275 T CA -0.506 61.579 62.100 -0.025 0.000 0.983 275 T CB 0.989 69.841 68.868 -0.025 0.000 0.968 275 T HN 0.256 nan 8.240 nan 0.000 0.446 276 L N 1.953 123.134 121.223 -0.070 0.000 2.376 276 L HA 0.739 5.079 4.340 0.000 0.000 0.258 276 L C -0.509 176.284 176.870 -0.129 0.000 1.013 276 L CA -1.249 53.515 54.840 -0.127 0.000 0.822 276 L CB 2.572 44.514 42.059 -0.195 0.000 1.388 276 L HN 0.434 nan 8.230 nan 0.000 0.413 277 R N 1.444 121.845 120.500 -0.165 0.000 2.437 277 R HA 0.828 5.168 4.340 0.000 0.000 0.310 277 R C -1.249 174.981 176.300 -0.117 0.000 0.955 277 R CA -0.108 55.901 56.100 -0.151 0.000 0.851 277 R CB 1.813 31.973 30.300 -0.234 0.000 1.161 277 R HN 0.702 nan 8.270 nan 0.000 0.446 278 A N 4.441 127.256 122.820 -0.007 0.000 2.350 278 A HA 0.766 5.086 4.320 0.000 0.000 0.318 278 A C -1.192 176.515 177.584 0.205 0.000 1.132 278 A CA -0.907 51.159 52.037 0.050 0.000 0.811 278 A CB 1.120 20.193 19.000 0.122 0.000 1.313 278 A HN 0.799 nan 8.150 nan 0.000 0.454 279 I N -0.112 120.527 120.570 0.115 0.000 2.569 279 I HA 0.694 4.864 4.170 0.000 0.000 0.290 279 I C -2.025 174.076 176.117 -0.027 0.000 1.088 279 I CA -0.674 60.756 61.300 0.218 0.000 1.047 279 I CB 1.400 39.554 38.000 0.257 0.000 1.237 279 I HN 0.531 nan 8.210 nan 0.000 0.421 280 F N 7.784 127.781 119.950 0.078 0.000 2.551 280 F HA 0.621 5.148 4.527 0.000 0.000 0.316 280 F C -2.177 173.663 175.800 0.066 0.000 1.089 280 F CA -2.172 55.883 58.000 0.092 0.000 0.915 280 F CB 1.699 40.779 39.000 0.132 0.000 1.186 280 F HN 0.242 nan 8.300 nan 0.000 0.456 281 P HA 0.082 nan 4.420 nan 0.000 0.272 281 P C -0.695 176.764 177.300 0.265 0.000 1.230 281 P CA -0.077 63.108 63.100 0.142 0.000 0.788 281 P CB 0.909 32.653 31.700 0.073 0.000 0.949 282 N N 1.434 120.248 118.700 0.189 0.000 2.664 282 N HA 0.164 4.904 4.740 0.000 0.000 0.287 282 N C -1.856 173.765 175.510 0.186 0.000 1.869 282 N CA -1.915 51.296 53.050 0.269 0.000 0.832 282 N CB 0.155 38.807 38.487 0.273 0.000 1.293 282 N HN 0.116 nan 8.380 nan 0.000 0.498 283 P HA -0.023 nan 4.420 nan 0.000 0.220 283 P C 0.108 177.298 177.300 -0.183 0.000 1.148 283 P CA 1.049 64.112 63.100 -0.062 0.000 0.803 283 P CB 0.500 32.153 31.700 -0.078 0.000 0.782 284 D N -1.313 119.029 120.400 -0.097 0.000 2.340 284 D HA -0.030 4.610 4.640 0.000 0.000 0.220 284 D C 0.015 176.314 176.300 -0.002 0.000 1.039 284 D CA 0.136 54.076 54.000 -0.100 0.000 0.866 284 D CB -0.681 40.080 40.800 -0.066 0.000 0.913 284 D HN 0.416 nan 8.370 nan 0.000 0.523 285 H N 0.361 119.457 119.070 0.043 0.000 2.626 285 H HA -0.149 4.407 4.556 0.000 0.000 0.317 285 H C 0.480 175.843 175.328 0.058 0.000 1.140 285 H CA 0.315 56.390 56.048 0.044 0.000 1.134 285 H CB -1.662 28.110 29.762 0.016 0.000 1.486 285 H HN 0.211 nan 8.280 nan 0.000 0.417 293 V N -0.036 119.930 119.914 0.087 0.000 3.087 293 V HA 0.914 5.034 4.120 0.000 0.000 0.311 293 V C -1.018 175.075 176.094 -0.001 0.000 1.333 293 V CA -1.414 60.879 62.300 -0.012 0.000 1.054 293 V CB 2.663 34.408 31.823 -0.129 0.000 1.123 293 V HN 0.707 nan 8.190 nan 0.000 0.473 294 R N -0.054 120.427 120.500 -0.031 0.000 2.533 294 R HA 0.832 5.172 4.340 0.000 0.000 0.288 294 R C -0.983 175.317 176.300 -0.000 0.000 1.039 294 R CA 0.116 56.214 56.100 -0.003 0.000 0.909 294 R CB 2.065 32.370 30.300 0.009 0.000 1.195 294 R HN 1.256 nan 8.270 nan 0.000 0.438 295 A N 2.939 125.781 122.820 0.038 0.000 2.331 295 A HA 0.763 5.083 4.320 0.000 0.000 0.320 295 A C -0.657 176.988 177.584 0.101 0.000 1.138 295 A CA -0.805 51.290 52.037 0.098 0.000 0.790 295 A CB 0.898 19.995 19.000 0.163 0.000 1.206 295 A HN 0.840 nan 8.150 nan 0.000 0.470 296 R N 1.483 122.054 120.500 0.118 0.000 2.854 296 R HA 0.783 5.123 4.340 0.000 0.000 0.271 296 R C -1.758 174.606 176.300 0.107 0.000 0.994 296 R CA -0.806 55.353 56.100 0.098 0.000 0.945 296 R CB 0.799 31.144 30.300 0.075 0.000 1.194 296 R HN 0.353 nan 8.270 nan 0.000 0.476 297 L N 1.890 123.169 121.223 0.094 0.000 2.371 297 L HA 0.246 4.586 4.340 0.000 0.000 0.272 297 L C 0.152 177.067 176.870 0.075 0.000 1.124 297 L CA 0.081 54.977 54.840 0.093 0.000 0.816 297 L CB 1.079 43.198 42.059 0.100 0.000 1.129 297 L HN 0.572 nan 8.230 nan 0.000 0.448 298 E N 2.824 123.065 120.200 0.069 0.000 2.044 298 E HA 0.205 4.555 4.350 0.000 0.000 0.282 298 E C -0.302 176.324 176.600 0.043 0.000 1.031 298 E CA -0.477 55.956 56.400 0.055 0.000 0.824 298 E CB 0.765 30.495 29.700 0.050 0.000 1.076 298 E HN 0.518 nan 8.360 nan 0.000 0.395 299 E N 0.000 120.223 120.200 0.038 0.000 2.725 299 E HA 0.000 4.350 4.350 0.000 0.000 0.291 299 E CA 0.000 56.417 56.400 0.028 0.000 0.976 299 E CB 0.000 29.715 29.700 0.025 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440