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 1h48_1_D DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.899 176.870 0.048 0.000 1.165 -1 L CA 0.000 54.861 54.840 0.035 0.000 0.813 -1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 0 E N 1.695 121.930 120.200 0.058 0.000 2.360 0 E HA 0.314 4.664 4.350 -0.000 0.000 0.269 0 E C -1.252 175.409 176.600 0.103 0.000 1.022 0 E CA 0.147 56.595 56.400 0.080 0.000 0.887 0 E CB 0.736 30.495 29.700 0.098 0.000 0.990 0 E HN 0.224 nan 8.360 nan 0.000 0.426 1 M N 3.717 123.368 119.600 0.086 0.000 2.465 1 M HA 0.461 4.941 4.480 -0.000 0.000 0.316 1 M C -0.471 175.870 176.300 0.068 0.000 1.121 1 M CA -0.558 54.792 55.300 0.083 0.000 0.934 1 M CB 2.121 34.758 32.600 0.062 0.000 1.692 1 M HN 0.277 nan 8.290 nan 0.000 0.444 2 R N 2.461 122.991 120.500 0.050 0.000 2.621 2 R HA 0.721 5.061 4.340 -0.000 0.000 0.284 2 R C -1.466 174.829 176.300 -0.009 0.000 0.998 2 R CA -0.751 55.355 56.100 0.010 0.000 0.895 2 R CB 2.586 32.865 30.300 -0.034 0.000 1.195 2 R HN 0.662 nan 8.270 nan 0.000 0.450 3 I N 0.656 121.225 120.570 -0.002 0.000 2.562 3 I HA 0.626 4.796 4.170 -0.000 0.000 0.301 3 I C 0.355 176.477 176.117 0.010 0.000 1.003 3 I CA -0.568 60.737 61.300 0.009 0.000 1.127 3 I CB 2.328 40.341 38.000 0.022 0.000 1.304 3 I HN 0.750 nan 8.210 nan 0.000 0.446 4 G N 2.802 111.619 108.800 0.028 0.000 2.660 4 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 4 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 4 G C -2.033 172.931 174.900 0.108 0.000 1.369 4 G CA -0.234 44.895 45.100 0.049 0.000 0.912 4 G HN 0.639 nan 8.290 nan 0.000 0.479 5 H N -0.512 118.569 119.070 0.019 0.000 2.865 5 H HA 0.709 5.265 4.556 -0.000 0.000 0.362 5 H C -0.894 174.471 175.328 0.061 0.000 1.114 5 H CA -0.226 55.844 56.048 0.037 0.000 1.208 5 H CB 1.946 31.727 29.762 0.031 0.000 1.727 5 H HN 0.941 nan 8.280 nan 0.000 0.534 6 G N 2.900 111.370 108.800 -0.549 0.000 2.563 6 G HA2 0.503 4.463 3.960 -0.000 0.000 0.302 6 G HA3 0.503 4.463 3.960 -0.000 0.000 0.302 6 G C -2.263 172.456 174.900 -0.302 0.000 1.301 6 G CA -0.673 44.261 45.100 -0.275 0.000 0.965 6 G HN 0.416 nan 8.290 nan 0.000 0.480 7 F N 1.179 121.020 119.950 -0.180 0.000 2.596 7 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 7 F C -1.741 174.067 175.800 0.013 0.000 1.116 7 F CA -0.773 57.191 58.000 -0.060 0.000 0.957 7 F CB 2.689 41.736 39.000 0.078 0.000 1.250 7 F HN 0.552 nan 8.300 nan 0.000 0.444 8 D N 3.259 123.256 120.400 -0.670 0.000 2.609 8 D HA 0.727 5.367 4.640 -0.000 0.000 0.239 8 D C -1.927 174.028 176.300 -0.575 0.000 1.229 8 D CA -0.240 53.494 54.000 -0.444 0.000 0.808 8 D CB 2.809 43.560 40.800 -0.082 0.000 1.448 8 D HN 0.407 nan 8.370 nan 0.000 0.433 9 V N 2.503 122.206 119.914 -0.352 0.000 2.808 9 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 9 V C -0.937 174.985 176.094 -0.286 0.000 1.099 9 V CA -0.693 61.455 62.300 -0.255 0.000 0.920 9 V CB 2.227 33.915 31.823 -0.224 0.000 1.014 9 V HN 0.618 nan 8.190 nan 0.000 0.425 10 H N 1.731 120.701 119.070 -0.167 0.000 2.690 10 H HA 0.750 5.306 4.556 -0.000 0.000 0.368 10 H C -0.150 175.044 175.328 -0.224 0.000 1.150 10 H CA -0.376 55.577 56.048 -0.160 0.000 1.174 10 H CB 2.498 32.177 29.762 -0.138 0.000 1.684 10 H HN 0.810 nan 8.280 nan 0.000 0.538 11 A N 2.270 125.046 122.820 -0.073 0.000 2.304 11 A HA 0.457 4.777 4.320 -0.000 0.000 0.301 11 A C -0.694 176.860 177.584 -0.051 0.000 1.132 11 A CA -0.425 51.557 52.037 -0.092 0.000 0.819 11 A CB 0.189 19.164 19.000 -0.041 0.000 1.094 11 A HN 0.408 nan 8.150 nan 0.000 0.492 12 F N 0.666 120.676 119.950 0.101 0.000 2.459 12 F HA 0.527 5.054 4.527 -0.000 0.000 0.346 12 F C 1.186 177.030 175.800 0.074 0.000 1.128 12 F CA 0.864 58.927 58.000 0.104 0.000 1.268 12 F CB 1.306 40.386 39.000 0.133 0.000 1.161 12 F HN 0.799 nan 8.300 nan 0.000 0.583 13 G N 0.301 109.282 108.800 0.302 0.000 2.429 13 G HA2 0.555 4.515 3.960 -0.000 0.000 0.300 13 G HA3 0.555 4.515 3.960 -0.000 0.000 0.300 13 G C -0.624 174.348 174.900 0.119 0.000 1.598 13 G CA 0.139 45.337 45.100 0.162 0.000 0.863 13 G HN 1.234 nan 8.290 nan 0.000 0.614 14 G N 0.248 109.090 108.800 0.070 0.000 2.642 14 G HA2 0.051 4.011 3.960 -0.000 0.000 0.231 14 G HA3 0.051 4.011 3.960 -0.000 0.000 0.231 14 G C -0.207 174.709 174.900 0.026 0.000 1.338 14 G CA 0.075 45.201 45.100 0.043 0.000 0.883 14 G HN 0.932 nan 8.290 nan 0.000 0.570 15 E N 0.360 120.569 120.200 0.015 0.000 2.248 15 E HA 0.526 4.875 4.350 -0.000 0.000 0.272 15 E C 1.049 177.660 176.600 0.018 0.000 1.008 15 E CA -0.006 56.391 56.400 -0.006 0.000 0.856 15 E CB 1.289 30.981 29.700 -0.013 0.000 1.120 15 E HN 0.932 nan 8.360 nan 0.000 0.397 16 G N 1.778 110.582 108.800 0.006 0.000 2.611 16 G HA2 0.267 4.227 3.960 -0.000 0.000 0.273 16 G HA3 0.267 4.227 3.960 -0.000 0.000 0.273 16 G C -2.012 172.907 174.900 0.031 0.000 1.305 16 G CA -0.517 44.613 45.100 0.049 0.000 1.010 16 G HN 0.328 nan 8.290 nan 0.000 0.509 17 P HA 0.454 nan 4.420 nan 0.000 0.297 17 P C -0.250 177.091 177.300 0.068 0.000 1.307 17 P CA -0.554 62.583 63.100 0.062 0.000 0.773 17 P CB 1.048 32.766 31.700 0.030 0.000 1.265 18 I N -3.018 117.593 120.570 0.069 0.000 2.863 18 I HA 0.612 4.782 4.170 -0.000 0.000 0.311 18 I C -0.368 175.728 176.117 -0.035 0.000 1.026 18 I CA -1.386 59.937 61.300 0.037 0.000 1.077 18 I CB 1.506 39.559 38.000 0.087 0.000 1.262 18 I HN 0.061 nan 8.210 nan 0.000 0.461 19 I N 4.771 125.297 120.570 -0.072 0.000 2.418 19 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 19 I C -0.855 175.188 176.117 -0.123 0.000 1.008 19 I CA -0.541 60.703 61.300 -0.093 0.000 1.104 19 I CB 1.787 39.728 38.000 -0.098 0.000 1.264 19 I HN 0.376 nan 8.210 nan 0.000 0.438 20 I N 4.757 125.268 120.570 -0.098 0.000 2.571 20 I HA 0.306 4.475 4.170 -0.000 0.000 0.289 20 I C 0.849 176.942 176.117 -0.040 0.000 1.115 20 I CA -0.409 60.833 61.300 -0.097 0.000 1.045 20 I CB 1.413 39.358 38.000 -0.092 0.000 1.238 20 I HN 0.877 nan 8.210 nan 0.000 0.424 21 G N 4.391 113.167 108.800 -0.041 0.000 2.225 21 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.267 21 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.267 21 G C 1.059 176.034 174.900 0.125 0.000 1.024 21 G CA 0.850 45.965 45.100 0.025 0.000 0.784 21 G HN 1.782 nan 8.290 nan 0.000 0.507 22 G N -3.205 105.614 108.800 0.032 0.000 2.225 22 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.254 22 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.254 22 G C 0.432 175.410 174.900 0.129 0.000 0.988 22 G CA 0.541 45.628 45.100 -0.022 0.000 0.625 22 G HN 1.650 nan 8.290 nan 0.000 0.527 23 V N 1.743 121.773 119.914 0.192 0.000 2.439 23 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 23 V C 0.998 177.097 176.094 0.008 0.000 1.039 23 V CA -0.668 61.740 62.300 0.181 0.000 0.913 23 V CB 1.609 33.499 31.823 0.111 0.000 0.983 23 V HN 0.467 nan 8.190 nan 0.000 0.460 24 R N 5.220 125.729 120.500 0.015 0.000 2.296 24 R HA 0.443 4.783 4.340 -0.000 0.000 0.323 24 R C -1.048 175.185 176.300 -0.111 0.000 1.067 24 R CA -0.144 55.935 56.100 -0.036 0.000 0.946 24 R CB 0.196 30.495 30.300 -0.001 0.000 0.991 24 R HN 0.696 nan 8.270 nan 0.000 0.448 25 I N 7.855 128.332 120.570 -0.155 0.000 2.389 25 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 25 I C -1.955 174.131 176.117 -0.051 0.000 0.999 25 I CA -2.783 58.367 61.300 -0.251 0.000 1.129 25 I CB 2.114 39.875 38.000 -0.398 0.000 1.288 25 I HN 0.517 nan 8.210 nan 0.000 0.444 26 P HA 0.053 nan 4.420 nan 0.000 0.268 26 P C -1.385 176.023 177.300 0.180 0.000 1.204 26 P CA 0.379 63.525 63.100 0.078 0.000 0.768 26 P CB 0.676 32.422 31.700 0.076 0.000 0.842 27 Y N 0.809 121.095 120.300 -0.023 0.000 2.604 27 Y HA 0.120 4.670 4.550 -0.000 0.000 0.331 27 Y C 0.909 176.776 175.900 -0.056 0.000 1.158 27 Y CA -0.817 57.258 58.100 -0.040 0.000 1.056 27 Y CB 1.207 39.645 38.460 -0.037 0.000 1.330 27 Y HN 0.212 nan 8.280 nan 0.000 0.457 28 E N 1.594 121.333 120.200 -0.769 0.000 2.204 28 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 28 E C -0.530 175.796 176.600 -0.455 0.000 0.990 28 E CA 1.413 57.471 56.400 -0.570 0.000 0.821 28 E CB 0.086 29.418 29.700 -0.614 0.000 0.750 28 E HN 0.404 nan 8.360 nan 0.000 0.477 29 K N -0.992 119.093 120.400 -0.526 0.000 2.395 29 K HA 0.614 4.934 4.320 -0.000 0.000 0.247 29 K C 0.097 176.774 176.600 0.129 0.000 0.973 29 K CA -0.618 55.569 56.287 -0.166 0.000 0.828 29 K CB 2.201 34.558 32.500 -0.238 0.000 1.272 29 K HN 0.031 nan 8.250 nan 0.000 0.439 30 G N 0.789 109.695 108.800 0.178 0.000 2.557 30 G HA2 0.572 4.532 3.960 -0.000 0.000 0.302 30 G HA3 0.572 4.532 3.960 -0.000 0.000 0.302 30 G C -0.902 174.201 174.900 0.338 0.000 1.311 30 G CA -0.864 44.370 45.100 0.223 0.000 1.030 30 G HN 0.339 nan 8.290 nan 0.000 0.509 31 L N 0.184 121.522 121.223 0.190 0.000 2.307 31 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 31 L C -0.069 176.847 176.870 0.077 0.000 1.023 31 L CA -0.599 54.300 54.840 0.098 0.000 0.810 31 L CB 1.754 43.780 42.059 -0.054 0.000 1.231 31 L HN 0.234 nan 8.230 nan 0.000 0.423 32 L N 3.856 125.145 121.223 0.110 0.000 2.462 32 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 32 L C 0.329 177.322 176.870 0.205 0.000 1.166 32 L CA 0.205 55.118 54.840 0.122 0.000 0.880 32 L CB 0.539 42.661 42.059 0.104 0.000 1.142 32 L HN 0.787 nan 8.230 nan 0.000 0.473 33 A N 1.792 124.712 122.820 0.167 0.000 2.610 33 A HA 0.294 4.614 4.320 -0.000 0.000 0.291 33 A C 0.127 177.832 177.584 0.202 0.000 1.086 33 A CA -0.598 51.585 52.037 0.244 0.000 0.677 33 A CB 1.024 20.085 19.000 0.101 0.000 1.278 33 A HN 0.781 nan 8.150 nan 0.000 0.414 34 H N 0.622 119.782 119.070 0.150 0.000 2.317 34 H HA -0.019 4.537 4.556 -0.000 0.000 0.304 34 H C 1.645 177.033 175.328 0.100 0.000 1.067 34 H CA 2.163 58.276 56.048 0.109 0.000 1.352 34 H CB 0.236 30.062 29.762 0.107 0.000 1.398 34 H HN 0.805 nan 8.280 nan 0.000 0.510 35 S N 0.790 116.583 115.700 0.155 0.000 2.401 35 S HA -0.084 4.386 4.470 -0.000 0.000 0.249 35 S C 1.248 175.860 174.600 0.020 0.000 1.237 35 S CA 0.118 58.363 58.200 0.075 0.000 1.000 35 S CB -0.041 63.257 63.200 0.164 0.000 1.013 35 S HN 0.517 nan 8.310 nan 0.000 0.494 36 D N -1.118 119.280 120.400 -0.005 0.000 2.363 36 D HA 0.203 4.843 4.640 -0.000 0.000 0.220 36 D C 1.270 177.491 176.300 -0.133 0.000 0.994 36 D CA 0.701 54.664 54.000 -0.062 0.000 0.890 36 D CB -0.942 39.813 40.800 -0.074 0.000 0.906 36 D HN 1.205 nan 8.370 nan 0.000 0.530 37 G N 0.507 109.190 108.800 -0.194 0.000 2.149 37 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.235 37 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.235 37 G C -0.317 174.183 174.900 -0.666 0.000 1.018 37 G CA 0.005 44.800 45.100 -0.508 0.000 0.728 37 G HN 0.472 nan 8.290 nan 0.000 0.508 38 D N 1.007 121.017 120.400 -0.650 0.000 2.470 38 D HA 0.354 4.994 4.640 -0.000 0.000 0.226 38 D C 1.937 177.762 176.300 -0.792 0.000 1.196 38 D CA 0.227 53.877 54.000 -0.582 0.000 0.979 38 D CB 0.607 41.181 40.800 -0.376 0.000 1.059 38 D HN 0.124 nan 8.370 nan 0.000 0.515 39 V N 3.739 123.340 119.914 -0.522 0.000 2.324 39 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 39 V C 2.551 178.528 176.094 -0.195 0.000 1.060 39 V CA 2.116 64.256 62.300 -0.267 0.000 1.042 39 V CB -0.879 30.867 31.823 -0.128 0.000 0.650 39 V HN 0.582 nan 8.190 nan 0.000 0.450 40 A N -0.127 122.583 122.820 -0.183 0.000 1.898 40 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 40 A C 2.234 179.765 177.584 -0.088 0.000 1.181 40 A CA 1.651 53.620 52.037 -0.113 0.000 0.620 40 A CB -0.476 18.471 19.000 -0.089 0.000 0.819 40 A HN 0.498 nan 8.150 nan 0.000 0.442 41 L N -1.430 119.722 121.223 -0.118 0.000 2.109 41 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 41 L C 2.503 179.408 176.870 0.059 0.000 1.086 41 L CA 1.350 56.160 54.840 -0.051 0.000 0.760 41 L CB -0.938 41.081 42.059 -0.067 0.000 0.910 41 L HN 0.565 nan 8.230 nan 0.000 0.437 42 H N -0.164 118.885 119.070 -0.036 0.000 2.267 42 H HA -0.172 4.383 4.556 -0.000 0.000 0.297 42 H C 2.385 177.702 175.328 -0.019 0.000 1.080 42 H CA 0.921 56.965 56.048 -0.007 0.000 1.278 42 H CB 0.042 29.822 29.762 0.030 0.000 1.365 42 H HN 0.385 nan 8.280 nan 0.000 0.489 43 A N 1.180 124.048 122.820 0.079 0.000 1.908 43 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 43 A C 2.345 179.917 177.584 -0.019 0.000 1.181 43 A CA 1.565 53.598 52.037 -0.006 0.000 0.627 43 A CB -0.684 18.276 19.000 -0.067 0.000 0.818 43 A HN 0.344 nan 8.150 nan 0.000 0.445 44 L N -0.355 120.859 121.223 -0.014 0.000 2.083 44 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 44 L C 2.362 179.233 176.870 0.002 0.000 1.083 44 L CA 2.791 57.617 54.840 -0.024 0.000 0.752 44 L CB -0.945 41.092 42.059 -0.036 0.000 0.899 44 L HN 0.350 nan 8.230 nan 0.000 0.433 45 T N -0.610 113.967 114.554 0.040 0.000 2.701 45 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 45 T C 1.497 176.235 174.700 0.063 0.000 1.040 45 T CA 1.419 63.563 62.100 0.073 0.000 1.147 45 T CB -0.365 68.572 68.868 0.114 0.000 0.865 45 T HN 0.353 nan 8.240 nan 0.000 0.426 46 D N 1.379 121.808 120.400 0.049 0.000 2.158 46 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 46 D C 2.284 178.597 176.300 0.021 0.000 0.995 46 D CA 1.253 55.273 54.000 0.032 0.000 0.846 46 D CB -0.450 40.369 40.800 0.033 0.000 0.941 46 D HN 0.400 nan 8.370 nan 0.000 0.456 47 A N 0.270 123.090 122.820 -0.001 0.000 1.902 47 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 47 A C 2.382 179.971 177.584 0.008 0.000 1.181 47 A CA 0.970 53.003 52.037 -0.006 0.000 0.623 47 A CB -0.704 18.275 19.000 -0.036 0.000 0.818 47 A HN 0.226 nan 8.150 nan 0.000 0.443 48 L N -0.744 120.491 121.223 0.020 0.000 2.072 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 48 L C 2.502 179.396 176.870 0.040 0.000 1.079 48 L CA 0.813 55.680 54.840 0.045 0.000 0.752 48 L CB -0.430 41.688 42.059 0.097 0.000 0.906 48 L HN 0.347 nan 8.230 nan 0.000 0.436 49 L N -0.659 120.591 121.223 0.044 0.000 2.093 49 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 49 L C 2.673 179.538 176.870 -0.009 0.000 1.085 49 L CA 1.247 56.099 54.840 0.021 0.000 0.755 49 L CB -1.154 40.916 42.059 0.018 0.000 0.904 49 L HN 0.327 nan 8.230 nan 0.000 0.435 50 G N -0.213 108.588 108.800 0.002 0.000 2.440 50 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 50 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 50 G C 1.759 176.645 174.900 -0.024 0.000 1.154 50 G CA 0.836 45.939 45.100 0.004 0.000 0.767 50 G HN 0.466 nan 8.290 nan 0.000 0.552 51 A N 0.810 123.601 122.820 -0.048 0.000 1.969 51 A HA 0.394 4.714 4.320 -0.000 0.000 0.218 51 A C 2.529 179.976 177.584 -0.230 0.000 1.169 51 A CA 1.937 53.912 52.037 -0.104 0.000 0.635 51 A CB -0.411 18.528 19.000 -0.102 0.000 0.810 51 A HN 0.819 nan 8.150 nan 0.000 0.445 52 A N -1.754 120.910 122.820 -0.261 0.000 2.278 52 A HA 0.518 4.838 4.320 -0.000 0.000 0.212 52 A C 1.398 178.945 177.584 -0.062 0.000 1.213 52 A CA 1.039 52.863 52.037 -0.355 0.000 0.840 52 A CB -0.931 17.898 19.000 -0.286 0.000 0.866 52 A HN 1.961 nan 8.150 nan 0.000 0.489 53 A N -1.296 121.500 122.820 -0.041 0.000 2.826 53 A HA -0.179 4.141 4.320 -0.000 0.000 0.274 53 A C 0.830 178.419 177.584 0.008 0.000 1.443 53 A CA 1.254 53.292 52.037 0.001 0.000 0.833 53 A CB -2.387 16.628 19.000 0.026 0.000 1.023 53 A HN 0.647 nan 8.150 nan 0.000 0.600 54 L N -1.289 119.933 121.223 -0.002 0.000 2.645 54 L HA 0.417 4.757 4.340 -0.000 0.000 0.234 54 L C 1.808 178.657 176.870 -0.034 0.000 1.165 54 L CA 0.583 55.416 54.840 -0.012 0.000 0.944 54 L CB -0.673 41.381 42.059 -0.009 0.000 1.149 54 L HN 1.335 nan 8.230 nan 0.000 0.446 55 G N 1.388 110.173 108.800 -0.024 0.000 2.596 55 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.258 55 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.258 55 G C -0.568 174.315 174.900 -0.029 0.000 1.207 55 G CA 0.165 45.247 45.100 -0.030 0.000 0.954 55 G HN 0.494 nan 8.290 nan 0.000 0.551 56 D N -0.779 119.591 120.400 -0.051 0.000 2.732 56 D HA 0.614 5.254 4.640 -0.000 0.000 0.292 56 D C 1.778 178.021 176.300 -0.094 0.000 1.135 56 D CA -0.112 53.861 54.000 -0.045 0.000 1.071 56 D CB 0.059 40.846 40.800 -0.021 0.000 1.457 56 D HN 1.071 nan 8.370 nan 0.000 0.547 57 I N -1.942 118.591 120.570 -0.062 0.000 2.226 57 I HA 0.049 4.219 4.170 -0.000 0.000 0.245 57 I C 2.057 178.079 176.117 -0.158 0.000 1.100 57 I CA 1.455 62.715 61.300 -0.067 0.000 1.374 57 I CB -0.965 37.053 38.000 0.030 0.000 1.057 57 I HN 0.471 nan 8.210 nan 0.000 0.413 58 G N 0.889 109.620 108.800 -0.114 0.000 2.615 58 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 58 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 58 G C 1.628 176.450 174.900 -0.130 0.000 1.135 58 G CA 0.352 45.385 45.100 -0.112 0.000 0.772 58 G HN 0.390 nan 8.290 nan 0.000 0.542 59 K N -0.840 119.456 120.400 -0.174 0.000 2.355 59 K HA 0.298 4.618 4.320 -0.000 0.000 0.198 59 K C 1.265 177.706 176.600 -0.265 0.000 1.039 59 K CA -0.104 56.083 56.287 -0.167 0.000 1.075 59 K CB 0.281 32.706 32.500 -0.126 0.000 0.870 59 K HN 0.248 nan 8.250 nan 0.000 0.540 60 L N -0.817 120.112 121.223 -0.490 0.000 2.600 60 L HA 0.231 4.571 4.340 -0.000 0.000 0.213 60 L C -0.171 176.106 176.870 -0.989 0.000 1.045 60 L CA 0.656 54.987 54.840 -0.848 0.000 0.863 60 L CB 0.505 41.727 42.059 -1.396 0.000 1.189 60 L HN -0.071 nan 8.230 nan 0.000 0.484 61 F N 0.237 119.939 119.950 -0.413 0.000 2.531 61 F HA 0.481 5.008 4.527 -0.000 0.000 0.333 61 F C -2.330 173.212 175.800 -0.430 0.000 1.292 61 F CA -2.986 54.445 58.000 -0.949 0.000 1.184 61 F CB -0.595 37.619 39.000 -1.310 0.000 1.426 61 F HN -0.176 nan 8.300 nan 0.000 0.559 62 P HA 0.046 nan 4.420 nan 0.000 0.266 62 P C 0.479 177.805 177.300 0.042 0.000 1.195 62 P CA 0.076 63.192 63.100 0.027 0.000 0.768 62 P CB 0.791 32.528 31.700 0.061 0.000 0.838 63 D N -0.646 119.665 120.400 -0.149 0.000 2.378 63 D HA -0.108 4.532 4.640 -0.000 0.000 0.227 63 D C 0.682 176.661 176.300 -0.534 0.000 1.012 63 D CA 0.560 54.221 54.000 -0.565 0.000 0.905 63 D CB -0.845 39.688 40.800 -0.445 0.000 0.895 63 D HN 0.314 nan 8.370 nan 0.000 0.532 64 T N -3.131 111.321 114.554 -0.170 0.000 3.312 64 T HA 0.112 4.461 4.350 -0.000 0.000 0.251 64 T C -0.164 174.550 174.700 0.023 0.000 1.012 64 T CA -0.705 61.357 62.100 -0.063 0.000 0.925 64 T CB -0.117 68.734 68.868 -0.029 0.000 1.049 64 T HN -0.011 nan 8.240 nan 0.000 0.583 65 D N 1.481 121.931 120.400 0.084 0.000 2.575 65 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 65 D C -1.941 174.452 176.300 0.154 0.000 1.279 65 D CA -2.360 51.715 54.000 0.125 0.000 0.925 65 D CB 2.549 43.473 40.800 0.207 0.000 1.261 65 D HN -0.118 nan 8.370 nan 0.000 0.567 66 P HA -0.120 nan 4.420 nan 0.000 0.221 66 P C 1.137 178.389 177.300 -0.079 0.000 1.145 66 P CA 0.602 63.731 63.100 0.049 0.000 0.795 66 P CB 0.235 31.939 31.700 0.007 0.000 0.775 67 A N -0.572 122.082 122.820 -0.277 0.000 2.032 67 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 67 A C 1.558 178.853 177.584 -0.481 0.000 1.165 67 A CA 1.276 53.010 52.037 -0.505 0.000 0.645 67 A CB -1.582 16.904 19.000 -0.855 0.000 0.807 67 A HN 0.267 nan 8.150 nan 0.000 0.453 68 F N -1.152 118.869 119.950 0.118 0.000 2.654 68 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 68 F C 0.578 176.388 175.800 0.018 0.000 1.099 68 F CA -0.576 57.487 58.000 0.104 0.000 1.270 68 F CB 0.289 39.400 39.000 0.185 0.000 1.024 68 F HN -0.096 nan 8.300 nan 0.000 0.548 69 K N 1.097 121.481 120.400 -0.027 0.000 2.379 69 K HA 0.388 4.708 4.320 -0.000 0.000 0.284 69 K C 1.151 177.645 176.600 -0.177 0.000 1.044 69 K CA 0.843 56.904 56.287 -0.377 0.000 0.974 69 K CB 0.434 32.738 32.500 -0.326 0.000 0.962 69 K HN 0.331 nan 8.250 nan 0.000 0.474 70 G N 2.502 111.198 108.800 -0.173 0.000 2.166 70 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 70 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 70 G C 0.291 175.169 174.900 -0.037 0.000 0.986 70 G CA 0.256 45.307 45.100 -0.081 0.000 0.683 70 G HN 0.965 nan 8.290 nan 0.000 0.527 71 A N 0.003 122.823 122.820 0.001 0.000 2.561 71 A HA 0.397 4.717 4.320 -0.000 0.000 0.234 71 A C 0.718 178.294 177.584 -0.014 0.000 1.055 71 A CA 0.719 52.768 52.037 0.021 0.000 0.756 71 A CB 0.281 19.337 19.000 0.092 0.000 0.986 71 A HN 0.568 nan 8.150 nan 0.000 0.505 72 D N 2.377 122.753 120.400 -0.041 0.000 2.349 72 D HA 0.097 4.737 4.640 -0.000 0.000 0.266 72 D C 1.109 177.360 176.300 -0.082 0.000 1.293 72 D CA 0.571 54.526 54.000 -0.074 0.000 0.926 72 D CB 0.395 41.141 40.800 -0.090 0.000 1.090 72 D HN 0.362 nan 8.370 nan 0.000 0.502 73 S N 3.718 119.379 115.700 -0.065 0.000 2.440 73 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 73 S C 1.788 176.337 174.600 -0.085 0.000 1.010 73 S CA 0.789 58.967 58.200 -0.035 0.000 0.972 73 S CB 0.073 63.278 63.200 0.007 0.000 0.774 73 S HN 0.558 nan 8.310 nan 0.000 0.501 74 R N 0.944 121.373 120.500 -0.118 0.000 2.092 74 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 74 R C 2.283 178.520 176.300 -0.104 0.000 1.119 74 R CA 1.160 57.186 56.100 -0.123 0.000 0.970 74 R CB -0.215 29.973 30.300 -0.186 0.000 0.864 74 R HN 0.473 nan 8.270 nan 0.000 0.440 75 E N 0.862 120.993 120.200 -0.115 0.000 2.038 75 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 75 E C 2.014 178.506 176.600 -0.181 0.000 1.000 75 E CA 1.233 57.569 56.400 -0.107 0.000 0.803 75 E CB -0.074 29.574 29.700 -0.086 0.000 0.750 75 E HN 0.251 nan 8.360 nan 0.000 0.448 76 L N 0.390 121.417 121.223 -0.326 0.000 2.042 76 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 76 L C 2.594 179.304 176.870 -0.267 0.000 1.076 76 L CA 0.525 54.964 54.840 -0.668 0.000 0.749 76 L CB -0.561 41.008 42.059 -0.818 0.000 0.893 76 L HN 0.233 nan 8.230 nan 0.000 0.432 77 L N 0.214 121.375 121.223 -0.103 0.000 2.012 77 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 77 L C 2.755 179.684 176.870 0.098 0.000 1.073 77 L CA 1.776 56.627 54.840 0.017 0.000 0.748 77 L CB -0.591 41.460 42.059 -0.013 0.000 0.891 77 L HN 0.089 nan 8.230 nan 0.000 0.431 78 R N -0.785 119.752 120.500 0.062 0.000 2.096 78 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 78 R C 2.194 178.600 176.300 0.176 0.000 1.127 78 R CA 1.332 57.516 56.100 0.140 0.000 0.968 78 R CB -0.254 30.092 30.300 0.076 0.000 0.861 78 R HN 0.431 nan 8.270 nan 0.000 0.440 79 E N 0.959 121.229 120.200 0.118 0.000 2.046 79 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 79 E C 1.804 178.572 176.600 0.280 0.000 0.982 79 E CA 1.598 58.107 56.400 0.180 0.000 0.800 79 E CB -0.200 29.598 29.700 0.163 0.000 0.756 79 E HN 0.258 nan 8.360 nan 0.000 0.449 80 A N 1.126 124.169 122.820 0.372 0.000 1.908 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 80 A C 2.303 180.061 177.584 0.290 0.000 1.181 80 A CA 1.537 53.776 52.037 0.337 0.000 0.627 80 A CB -1.478 17.732 19.000 0.350 0.000 0.818 80 A HN 0.704 nan 8.150 nan 0.000 0.445 81 W N 0.383 121.735 121.300 0.087 0.000 2.363 81 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 81 W C 2.392 178.951 176.519 0.067 0.000 1.212 81 W CA 1.457 58.839 57.345 0.062 0.000 1.260 81 W CB -0.171 29.314 29.460 0.041 0.000 1.131 81 W HN 0.327 nan 8.180 nan 0.000 0.530 82 R N 0.454 120.960 120.500 0.011 0.000 2.073 82 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 82 R C 2.433 178.664 176.300 -0.114 0.000 1.134 82 R CA 1.618 57.655 56.100 -0.105 0.000 0.952 82 R CB -0.333 29.974 30.300 0.011 0.000 0.850 82 R HN 0.196 nan 8.270 nan 0.000 0.433 83 R N -0.025 120.464 120.500 -0.019 0.000 2.081 83 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 83 R C 2.377 178.658 176.300 -0.031 0.000 1.131 83 R CA 1.388 57.481 56.100 -0.012 0.000 0.960 83 R CB -0.370 29.947 30.300 0.029 0.000 0.856 83 R HN 0.255 nan 8.270 nan 0.000 0.436 84 I N 1.072 121.625 120.570 -0.029 0.000 2.208 84 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 84 I C 2.545 178.604 176.117 -0.097 0.000 1.097 84 I CA 1.464 62.772 61.300 0.012 0.000 1.363 84 I CB -0.234 37.804 38.000 0.064 0.000 1.051 84 I HN 0.240 nan 8.210 nan 0.000 0.413 85 Q N 0.224 119.781 119.800 -0.406 0.000 2.167 85 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 85 Q C 2.477 178.337 176.000 -0.233 0.000 0.970 85 Q CA 1.445 56.981 55.803 -0.445 0.000 0.855 85 Q CB -0.176 28.157 28.738 -0.674 0.000 0.911 85 Q HN 0.588 nan 8.270 nan 0.000 0.438 86 A N 1.545 124.262 122.820 -0.171 0.000 1.908 86 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 86 A C 1.881 179.396 177.584 -0.115 0.000 1.181 86 A CA 1.313 53.281 52.037 -0.115 0.000 0.627 86 A CB -0.331 18.623 19.000 -0.076 0.000 0.818 86 A HN 0.141 nan 8.150 nan 0.000 0.445 87 K N -1.436 118.903 120.400 -0.101 0.000 2.574 87 K HA 0.050 4.370 4.320 -0.000 0.000 0.193 87 K C 1.009 177.393 176.600 -0.360 0.000 1.035 87 K CA 0.568 56.765 56.287 -0.150 0.000 0.982 87 K CB -0.319 32.178 32.500 -0.005 0.000 0.795 87 K HN 0.748 nan 8.250 nan 0.000 0.491 88 G N 0.063 108.683 108.800 -0.299 0.000 2.159 88 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 88 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 88 G C -0.424 174.279 174.900 -0.329 0.000 0.986 88 G CA -0.307 44.602 45.100 -0.318 0.000 0.651 88 G HN 0.185 nan 8.290 nan 0.000 0.523 89 Y N 1.744 121.986 120.300 -0.097 0.000 2.299 89 Y HA 0.585 5.134 4.550 -0.000 0.000 0.326 89 Y C 1.253 177.111 175.900 -0.070 0.000 1.164 89 Y CA 0.208 58.276 58.100 -0.053 0.000 1.234 89 Y CB 1.422 39.870 38.460 -0.020 0.000 1.219 89 Y HN 0.321 nan 8.280 nan 0.000 0.497 90 T N -0.009 114.690 114.554 0.241 0.000 2.910 90 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 90 T C -1.108 173.848 174.700 0.426 0.000 1.050 90 T CA -1.031 61.242 62.100 0.289 0.000 1.011 90 T CB 1.480 70.457 68.868 0.183 0.000 1.195 90 T HN 0.424 nan 8.240 nan 0.000 0.540 91 L N 1.356 122.844 121.223 0.441 0.000 2.292 91 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 91 L C 1.085 178.036 176.870 0.136 0.000 1.065 91 L CA 0.318 55.308 54.840 0.250 0.000 0.806 91 L CB 0.824 42.889 42.059 0.010 0.000 1.175 91 L HN 0.978 nan 8.230 nan 0.000 0.431 92 G N 3.890 112.750 108.800 0.100 0.000 2.658 92 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 92 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 92 G C 0.050 174.978 174.900 0.047 0.000 1.319 92 G CA 0.575 45.721 45.100 0.076 0.000 0.885 92 G HN 0.753 nan 8.290 nan 0.000 0.553 93 N N -1.521 117.191 118.700 0.020 0.000 2.927 93 N HA 0.404 5.144 4.740 -0.000 0.000 0.248 93 N C -1.319 174.176 175.510 -0.024 0.000 1.443 93 N CA -0.098 52.952 53.050 -0.001 0.000 0.870 93 N CB 2.102 40.600 38.487 0.018 0.000 1.444 93 N HN 0.806 nan 8.380 nan 0.000 0.519 94 V N -2.517 117.373 119.914 -0.038 0.000 2.962 94 V HA 0.801 4.921 4.120 -0.000 0.000 0.313 94 V C -1.459 174.619 176.094 -0.027 0.000 1.099 94 V CA -0.624 61.650 62.300 -0.043 0.000 0.971 94 V CB 1.757 33.532 31.823 -0.080 0.000 1.028 94 V HN 0.906 nan 8.190 nan 0.000 0.430 95 D N 1.361 121.750 120.400 -0.018 0.000 2.964 95 D HA 0.716 5.356 4.640 -0.000 0.000 0.234 95 D C -1.429 174.865 176.300 -0.010 0.000 1.223 95 D CA -0.164 53.830 54.000 -0.009 0.000 0.889 95 D CB 2.309 43.112 40.800 0.004 0.000 1.609 95 D HN 0.667 nan 8.370 nan 0.000 0.523 96 V N 2.333 122.240 119.914 -0.012 0.000 2.789 96 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 96 V C -0.283 175.807 176.094 -0.005 0.000 1.073 96 V CA -0.653 61.637 62.300 -0.016 0.000 0.921 96 V CB 2.312 34.119 31.823 -0.026 0.000 1.009 96 V HN 0.692 nan 8.190 nan 0.000 0.426 97 T N 5.030 119.584 114.554 -0.000 0.000 2.847 97 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 97 T C -0.442 174.258 174.700 0.000 0.000 0.998 97 T CA -0.132 61.974 62.100 0.009 0.000 0.967 97 T CB 0.836 69.724 68.868 0.032 0.000 0.954 97 T HN 0.384 nan 8.240 nan 0.000 0.441 98 I N 3.927 124.492 120.570 -0.009 0.000 2.342 98 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 98 I C -0.275 175.833 176.117 -0.014 0.000 1.010 98 I CA -0.653 60.634 61.300 -0.022 0.000 1.308 98 I CB 1.054 39.038 38.000 -0.026 0.000 1.400 98 I HN 0.501 nan 8.210 nan 0.000 0.488 99 I N 6.652 127.211 120.570 -0.020 0.000 2.354 99 I HA 0.666 4.836 4.170 -0.000 0.000 0.286 99 I C -0.123 175.975 176.117 -0.032 0.000 1.007 99 I CA -0.073 61.215 61.300 -0.019 0.000 1.167 99 I CB 1.288 39.283 38.000 -0.007 0.000 1.320 99 I HN 0.646 nan 8.210 nan 0.000 0.458 100 A N 4.418 127.225 122.820 -0.022 0.000 2.577 100 A HA 0.477 4.796 4.320 -0.000 0.000 0.297 100 A C -0.125 177.464 177.584 0.009 0.000 1.060 100 A CA -0.502 51.535 52.037 0.000 0.000 0.697 100 A CB 1.881 20.878 19.000 -0.005 0.000 1.281 100 A HN 0.547 nan 8.150 nan 0.000 0.402 101 Q N 0.578 120.403 119.800 0.042 0.000 2.269 101 Q HA 0.505 4.845 4.340 -0.000 0.000 0.201 101 Q C 0.384 176.396 176.000 0.021 0.000 0.946 101 Q CA 1.930 57.755 55.803 0.036 0.000 0.877 101 Q CB 0.262 29.038 28.738 0.063 0.000 0.963 101 Q HN 1.837 nan 8.270 nan 0.000 0.472 102 A N -0.411 122.407 122.820 -0.003 0.000 2.583 102 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 102 A C -2.824 174.546 177.584 -0.357 0.000 1.045 102 A CA -1.151 50.823 52.037 -0.105 0.000 0.672 102 A CB 0.577 19.569 19.000 -0.013 0.000 1.283 102 A HN 0.074 nan 8.150 nan 0.000 0.419 103 P HA 0.270 nan 4.420 nan 0.000 0.277 103 P C -0.797 176.446 177.300 -0.094 0.000 1.276 103 P CA -0.270 62.649 63.100 -0.301 0.000 0.788 103 P CB 0.471 31.995 31.700 -0.293 0.000 1.114 104 K N 0.544 120.943 120.400 -0.003 0.000 2.412 104 K HA 0.108 4.428 4.320 -0.000 0.000 0.281 104 K C 1.283 177.938 176.600 0.092 0.000 1.027 104 K CA 0.001 56.304 56.287 0.028 0.000 0.989 104 K CB 0.331 32.846 32.500 0.024 0.000 0.935 104 K HN 0.358 nan 8.250 nan 0.000 0.475 105 M N 2.405 122.045 119.600 0.067 0.000 2.545 105 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 105 M C 1.747 178.094 176.300 0.078 0.000 1.155 105 M CA 0.564 55.930 55.300 0.111 0.000 1.162 105 M CB -0.735 31.889 32.600 0.040 0.000 1.330 105 M HN 0.531 nan 8.290 nan 0.000 0.479 106 L N 2.077 123.304 121.223 0.007 0.000 2.051 106 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 106 L C -0.763 176.051 176.870 -0.094 0.000 1.076 106 L CA 2.462 57.282 54.840 -0.034 0.000 0.758 106 L CB -1.839 40.198 42.059 -0.036 0.000 0.890 106 L HN 0.116 nan 8.230 nan 0.000 0.433 107 P HA -0.093 nan 4.420 nan 0.000 0.226 107 P C 0.941 178.007 177.300 -0.390 0.000 1.153 107 P CA 1.341 64.245 63.100 -0.326 0.000 0.777 107 P CB -0.126 31.293 31.700 -0.468 0.000 0.794 108 H N -1.829 117.220 119.070 -0.034 0.000 2.592 108 H HA 0.237 4.793 4.556 -0.000 0.000 0.265 108 H C 1.942 177.238 175.328 -0.053 0.000 0.955 108 H CA 0.213 56.236 56.048 -0.041 0.000 1.175 108 H CB -0.049 29.698 29.762 -0.025 0.000 1.433 108 H HN 0.186 nan 8.280 nan 0.000 0.537 109 I N 1.414 122.001 120.570 0.027 0.000 2.226 109 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 109 I C -0.570 175.528 176.117 -0.032 0.000 1.100 109 I CA 0.792 62.094 61.300 0.003 0.000 1.374 109 I CB -0.873 37.123 38.000 -0.007 0.000 1.057 109 I HN 0.142 nan 8.210 nan 0.000 0.413 110 P HA -0.219 nan 4.420 nan 0.000 0.215 110 P C 1.485 178.712 177.300 -0.122 0.000 1.153 110 P CA 1.267 64.322 63.100 -0.075 0.000 0.853 110 P CB 0.021 31.676 31.700 -0.075 0.000 0.788 111 Q N -0.718 118.993 119.800 -0.149 0.000 2.124 111 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 111 Q C 2.075 177.857 176.000 -0.364 0.000 0.977 111 Q CA 1.755 57.370 55.803 -0.314 0.000 0.850 111 Q CB -0.956 27.602 28.738 -0.299 0.000 0.901 111 Q HN 0.194 nan 8.270 nan 0.000 0.429 112 M N -0.743 118.783 119.600 -0.124 0.000 2.117 112 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 112 M C 2.130 178.427 176.300 -0.005 0.000 1.065 112 M CA 1.674 56.977 55.300 0.004 0.000 1.114 112 M CB -0.210 32.410 32.600 0.034 0.000 1.361 112 M HN 0.112 nan 8.290 nan 0.000 0.408 113 R N -0.300 120.172 120.500 -0.046 0.000 2.096 113 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 113 R C 2.171 178.447 176.300 -0.039 0.000 1.127 113 R CA 1.159 57.238 56.100 -0.035 0.000 0.968 113 R CB -0.583 29.695 30.300 -0.038 0.000 0.861 113 R HN 0.239 nan 8.270 nan 0.000 0.440 114 V N 0.679 120.533 119.914 -0.099 0.000 2.261 114 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 114 V C 2.053 178.154 176.094 0.011 0.000 1.047 114 V CA 1.751 63.990 62.300 -0.101 0.000 1.015 114 V CB -0.549 31.144 31.823 -0.216 0.000 0.642 114 V HN 0.121 nan 8.190 nan 0.000 0.446 115 F N -0.063 119.871 119.950 -0.027 0.000 2.095 115 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 115 F C 2.232 178.001 175.800 -0.053 0.000 1.104 115 F CA 1.273 59.252 58.000 -0.034 0.000 1.232 115 F CB -0.987 37.992 39.000 -0.035 0.000 0.987 115 F HN 0.085 nan 8.300 nan 0.000 0.475 116 I N -0.543 120.110 120.570 0.139 0.000 2.252 116 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 116 I C 2.566 178.654 176.117 -0.047 0.000 1.102 116 I CA 1.117 62.425 61.300 0.015 0.000 1.385 116 I CB -0.698 37.290 38.000 -0.019 0.000 1.064 116 I HN 0.062 nan 8.210 nan 0.000 0.414 117 A N 0.550 123.352 122.820 -0.029 0.000 1.877 117 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 117 A C 2.208 179.767 177.584 -0.043 0.000 1.186 117 A CA 1.677 53.679 52.037 -0.058 0.000 0.620 117 A CB -0.610 18.372 19.000 -0.029 0.000 0.822 117 A HN 0.430 nan 8.150 nan 0.000 0.443 118 E N -0.131 120.079 120.200 0.016 0.000 2.058 118 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 118 E C 1.363 177.976 176.600 0.021 0.000 0.997 118 E CA 1.353 57.776 56.400 0.038 0.000 0.801 118 E CB -0.311 29.443 29.700 0.091 0.000 0.746 118 E HN 0.513 nan 8.360 nan 0.000 0.450 119 D N 0.110 120.512 120.400 0.003 0.000 2.310 119 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 119 D C 1.421 177.681 176.300 -0.067 0.000 0.965 119 D CA 0.771 54.764 54.000 -0.012 0.000 0.879 119 D CB 0.150 40.930 40.800 -0.033 0.000 0.921 119 D HN 0.169 nan 8.370 nan 0.000 0.510 120 L N -1.002 120.099 121.223 -0.204 0.000 2.808 120 L HA 0.269 4.609 4.340 -0.000 0.000 0.246 120 L C 1.100 177.879 176.870 -0.153 0.000 1.153 120 L CA -0.088 54.426 54.840 -0.544 0.000 0.956 120 L CB 0.328 41.922 42.059 -0.775 0.000 1.270 120 L HN -0.014 nan 8.230 nan 0.000 0.528 121 G N 0.491 109.297 108.800 0.010 0.000 2.305 121 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 121 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 121 G C -0.027 174.855 174.900 -0.029 0.000 1.036 121 G CA 0.467 45.605 45.100 0.064 0.000 0.887 121 G HN 0.406 nan 8.290 nan 0.000 0.505 122 C N -0.594 118.627 119.300 -0.133 0.000 2.771 122 C HA 0.759 5.219 4.460 -0.000 0.000 0.333 122 C C 0.847 175.688 174.990 -0.248 0.000 1.267 122 C CA -1.058 57.781 59.018 -0.298 0.000 1.721 122 C CB 0.736 28.297 27.740 -0.298 0.000 2.222 122 C HN 0.669 nan 8.230 nan 0.000 0.485 123 H N 1.918 120.991 119.070 0.005 0.000 2.815 123 H HA 0.173 4.729 4.556 -0.000 0.000 0.350 123 H C 1.114 176.433 175.328 -0.015 0.000 1.080 123 H CA -0.160 55.887 56.048 -0.001 0.000 1.433 123 H CB 0.238 30.003 29.762 0.004 0.000 1.432 123 H HN 0.544 nan 8.280 nan 0.000 0.592 124 M N 0.921 120.578 119.600 0.094 0.000 2.192 124 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 124 M C 1.450 177.779 176.300 0.048 0.000 1.071 124 M CA 1.567 56.891 55.300 0.040 0.000 1.082 124 M CB -0.225 32.387 32.600 0.021 0.000 1.373 124 M HN 0.813 nan 8.290 nan 0.000 0.408 125 D N 0.307 120.757 120.400 0.082 0.000 2.384 125 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 125 D C 0.494 176.839 176.300 0.075 0.000 0.976 125 D CA 0.937 54.971 54.000 0.056 0.000 0.915 125 D CB -0.056 40.756 40.800 0.019 0.000 0.896 125 D HN 0.338 nan 8.370 nan 0.000 0.523 126 D N -0.496 119.965 120.400 0.102 0.000 2.369 126 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 126 D C -0.201 176.101 176.300 0.002 0.000 1.077 126 D CA 0.095 54.135 54.000 0.066 0.000 0.842 126 D CB 1.288 42.133 40.800 0.075 0.000 0.947 126 D HN 0.001 nan 8.370 nan 0.000 0.509 127 V N 1.274 121.186 119.914 -0.003 0.000 2.483 127 V HA 0.325 4.445 4.120 -0.000 0.000 0.297 127 V C -0.465 175.620 176.094 -0.015 0.000 1.027 127 V CA -0.993 61.292 62.300 -0.025 0.000 0.855 127 V CB 1.942 33.742 31.823 -0.039 0.000 0.995 127 V HN -0.106 nan 8.190 nan 0.000 0.424 128 N N 3.127 121.818 118.700 -0.016 0.000 2.321 128 N HA 0.747 5.486 4.740 -0.000 0.000 0.299 128 N C -1.316 174.186 175.510 -0.014 0.000 1.048 128 N CA -0.332 52.711 53.050 -0.011 0.000 0.836 128 N CB 2.078 40.562 38.487 -0.005 0.000 1.269 128 N HN 0.410 nan 8.380 nan 0.000 0.486 129 V N 2.933 122.840 119.914 -0.013 0.000 2.656 129 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 129 V C -0.352 175.737 176.094 -0.008 0.000 1.051 129 V CA -0.742 61.552 62.300 -0.011 0.000 0.893 129 V CB 1.574 33.390 31.823 -0.011 0.000 0.999 129 V HN 0.791 nan 8.190 nan 0.000 0.426 130 K N 3.088 123.485 120.400 -0.005 0.000 2.466 130 K HA 0.984 5.303 4.320 -0.000 0.000 0.260 130 K C -1.151 175.447 176.600 -0.003 0.000 1.011 130 K CA -0.852 55.433 56.287 -0.003 0.000 0.871 130 K CB 2.783 35.283 32.500 -0.001 0.000 1.404 130 K HN 0.799 nan 8.250 nan 0.000 0.450 131 A N 0.465 123.283 122.820 -0.002 0.000 2.454 131 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 131 A C -1.223 176.360 177.584 -0.002 0.000 1.079 131 A CA -0.652 51.383 52.037 -0.003 0.000 0.731 131 A CB 2.195 21.193 19.000 -0.002 0.000 1.299 131 A HN 0.710 nan 8.150 nan 0.000 0.413 132 T N 0.139 114.691 114.554 -0.003 0.000 2.932 132 T HA 0.675 5.025 4.350 -0.000 0.000 0.318 132 T C -0.131 174.564 174.700 -0.008 0.000 1.265 132 T CA 0.306 62.403 62.100 -0.004 0.000 1.036 132 T CB 1.330 70.199 68.868 0.000 0.000 1.209 132 T HN 1.469 nan 8.240 nan 0.000 0.484 133 T N -0.160 114.388 114.554 -0.009 0.000 2.897 133 T HA 0.522 4.872 4.350 -0.000 0.000 0.278 133 T C 1.027 175.715 174.700 -0.021 0.000 0.981 133 T CA -0.037 62.055 62.100 -0.013 0.000 0.973 133 T CB 1.042 69.906 68.868 -0.006 0.000 1.092 133 T HN 0.719 nan 8.240 nan 0.000 0.543 134 T N -1.799 112.735 114.554 -0.033 0.000 3.243 134 T HA 0.244 4.594 4.350 -0.000 0.000 0.264 134 T C -0.048 174.636 174.700 -0.026 0.000 1.000 134 T CA -0.619 61.457 62.100 -0.040 0.000 0.901 134 T CB -0.594 68.227 68.868 -0.078 0.000 1.083 134 T HN 0.734 nan 8.240 nan 0.000 0.559 135 E N 2.065 122.257 120.200 -0.014 0.000 2.252 135 E HA -0.206 4.144 4.350 -0.000 0.000 0.218 135 E C 0.174 176.772 176.600 -0.002 0.000 1.253 135 E CA 0.575 56.972 56.400 -0.005 0.000 0.705 135 E CB -1.378 28.319 29.700 -0.005 0.000 1.172 135 E HN 0.590 nan 8.360 nan 0.000 0.369 136 K N -2.983 117.418 120.400 0.001 0.000 3.529 136 K HA -0.205 4.115 4.320 -0.000 0.000 0.313 136 K C 0.566 177.169 176.600 0.004 0.000 1.316 136 K CA 1.144 57.437 56.287 0.010 0.000 0.988 136 K CB -1.804 30.705 32.500 0.015 0.000 1.252 136 K HN 0.440 nan 8.250 nan 0.000 0.438 137 L N 0.715 121.930 121.223 -0.013 0.000 2.334 137 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 137 L C 1.385 178.224 176.870 -0.050 0.000 1.075 137 L CA 0.449 55.278 54.840 -0.019 0.000 0.804 137 L CB 1.325 43.371 42.059 -0.020 0.000 1.174 137 L HN 0.422 nan 8.230 nan 0.000 0.438 138 G N 1.837 110.620 108.800 -0.029 0.000 2.750 138 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.228 138 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.228 138 G C 0.121 175.000 174.900 -0.035 0.000 1.367 138 G CA 0.338 45.407 45.100 -0.051 0.000 0.871 138 G HN 0.838 nan 8.290 nan 0.000 0.560 139 F N -0.612 119.372 119.950 0.057 0.000 2.216 139 F HA 0.024 4.551 4.527 -0.000 0.000 0.300 139 F C 2.727 178.572 175.800 0.076 0.000 1.085 139 F CA 2.233 60.271 58.000 0.062 0.000 1.326 139 F CB -1.218 37.814 39.000 0.052 0.000 1.027 139 F HN 0.799 nan 8.300 nan 0.000 0.497 140 T N -1.951 112.343 114.554 -0.433 0.000 2.812 140 T HA 0.045 4.395 4.350 -0.000 0.000 0.264 140 T C 2.240 176.933 174.700 -0.012 0.000 1.042 140 T CA 0.940 62.950 62.100 -0.150 0.000 1.140 140 T CB -1.424 67.279 68.868 -0.276 0.000 0.870 140 T HN 0.395 nan 8.240 nan 0.000 0.445 141 G N 1.333 110.099 108.800 -0.058 0.000 2.432 141 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 141 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 141 G C 1.802 176.732 174.900 0.050 0.000 1.135 141 G CA 0.082 45.180 45.100 -0.002 0.000 0.767 141 G HN 0.517 nan 8.290 nan 0.000 0.550 142 R N -0.067 120.480 120.500 0.078 0.000 2.310 142 R HA 0.218 4.558 4.340 -0.000 0.000 0.202 142 R C 1.534 177.924 176.300 0.151 0.000 0.933 142 R CA 0.405 56.568 56.100 0.105 0.000 1.054 142 R CB 0.159 30.526 30.300 0.113 0.000 0.985 142 R HN 0.340 nan 8.270 nan 0.000 0.489 143 G N 1.785 110.706 108.800 0.203 0.000 2.198 143 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 143 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 143 G C 0.305 175.489 174.900 0.474 0.000 1.042 143 G CA 0.359 45.648 45.100 0.314 0.000 0.791 143 G HN 0.457 nan 8.290 nan 0.000 0.502 144 E N -0.850 119.606 120.200 0.427 0.000 2.415 144 E HA 0.418 4.768 4.350 -0.000 0.000 0.197 144 E C 1.451 178.250 176.600 0.331 0.000 1.007 144 E CA 0.573 57.208 56.400 0.391 0.000 0.890 144 E CB 0.610 30.477 29.700 0.278 0.000 0.891 144 E HN 0.869 nan 8.360 nan 0.000 0.496 145 G N 0.270 109.218 108.800 0.246 0.000 2.488 145 G HA2 0.533 4.492 3.960 -0.000 0.000 0.301 145 G HA3 0.533 4.492 3.960 -0.000 0.000 0.301 145 G C -1.721 173.095 174.900 -0.139 0.000 1.339 145 G CA -0.864 44.138 45.100 -0.163 0.000 0.803 145 G HN -0.019 nan 8.290 nan 0.000 0.482 146 I N 0.299 120.748 120.570 -0.202 0.000 2.647 146 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 146 I C 0.121 176.227 176.117 -0.020 0.000 1.078 146 I CA -0.994 60.239 61.300 -0.112 0.000 1.048 146 I CB 2.225 40.100 38.000 -0.208 0.000 1.239 146 I HN 0.801 nan 8.210 nan 0.000 0.421 147 A N 4.554 127.364 122.820 -0.016 0.000 2.380 147 A HA 0.897 5.217 4.320 -0.000 0.000 0.315 147 A C -1.248 176.262 177.584 -0.124 0.000 1.101 147 A CA -0.389 51.595 52.037 -0.088 0.000 0.771 147 A CB 1.657 20.675 19.000 0.029 0.000 1.287 147 A HN 0.776 nan 8.150 nan 0.000 0.436 148 C N 0.235 119.402 119.300 -0.222 0.000 3.086 148 C HA 0.742 5.202 4.460 -0.000 0.000 0.311 148 C C -0.572 174.360 174.990 -0.097 0.000 1.260 148 C CA -0.619 58.330 59.018 -0.115 0.000 1.426 148 C CB 1.795 29.470 27.740 -0.108 0.000 1.826 148 C HN 0.931 nan 8.230 nan 0.000 0.474 149 E N 0.553 120.756 120.200 0.005 0.000 2.343 149 E HA 0.769 5.119 4.350 -0.000 0.000 0.270 149 E C -0.952 175.623 176.600 -0.042 0.000 0.895 149 E CA -0.456 55.964 56.400 0.033 0.000 0.767 149 E CB 2.553 32.350 29.700 0.162 0.000 1.248 149 E HN 0.842 nan 8.360 nan 0.000 0.440 150 A N 1.060 123.804 122.820 -0.128 0.000 2.549 150 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 150 A C -0.961 176.575 177.584 -0.080 0.000 1.061 150 A CA -0.699 51.289 52.037 -0.081 0.000 0.690 150 A CB 1.399 20.354 19.000 -0.075 0.000 1.287 150 A HN 0.346 nan 8.150 nan 0.000 0.402 151 V N -1.733 118.174 119.914 -0.011 0.000 2.864 151 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 151 V C -0.075 176.020 176.094 0.003 0.000 1.073 151 V CA -0.391 61.923 62.300 0.023 0.000 0.956 151 V CB 1.329 33.191 31.823 0.065 0.000 1.023 151 V HN 2.247 nan 8.190 nan 0.000 0.435 152 A N 3.405 126.230 122.820 0.009 0.000 2.455 152 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 152 A C -1.513 176.076 177.584 0.008 0.000 1.040 152 A CA -0.568 51.467 52.037 -0.004 0.000 0.697 152 A CB 1.758 20.747 19.000 -0.018 0.000 1.265 152 A HN 1.345 nan 8.150 nan 0.000 0.407 153 L N 3.074 124.304 121.223 0.012 0.000 2.280 153 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 153 L C -0.906 175.989 176.870 0.042 0.000 1.023 153 L CA -0.448 54.407 54.840 0.024 0.000 0.819 153 L CB 0.630 42.708 42.059 0.032 0.000 1.212 153 L HN 0.655 nan 8.230 nan 0.000 0.420 154 L N 5.652 126.897 121.223 0.037 0.000 2.344 154 L HA 0.563 4.902 4.340 -0.000 0.000 0.272 154 L C -0.432 176.519 176.870 0.136 0.000 1.035 154 L CA -0.724 54.166 54.840 0.083 0.000 0.807 154 L CB 1.918 43.945 42.059 -0.053 0.000 1.237 154 L HN 0.495 nan 8.230 nan 0.000 0.442 155 I N 2.061 122.760 120.570 0.215 0.000 2.433 155 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 155 I C -0.300 175.984 176.117 0.278 0.000 1.001 155 I CA -0.536 60.888 61.300 0.206 0.000 1.119 155 I CB 2.002 40.092 38.000 0.150 0.000 1.289 155 I HN 0.526 nan 8.210 nan 0.000 0.438 156 K N 0.000 120.533 120.400 0.222 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.337 56.287 0.084 0.000 0.838 156 K CB 0.000 32.534 32.500 0.057 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543