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 2nvt_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 E N 1.783 121.981 120.200 -0.004 0.000 2.109 3 E HA 0.360 4.711 4.350 0.001 0.000 0.168 3 E C 0.928 177.527 176.600 -0.002 0.000 1.133 3 E CA -0.473 55.925 56.400 -0.003 0.000 0.857 3 E CB -0.327 29.370 29.700 -0.005 0.000 2.101 3 E HN 0.625 nan 8.360 nan 0.000 0.480 4 E N 1.119 121.318 120.200 -0.002 0.000 2.035 4 E HA -0.194 4.157 4.350 0.001 0.000 0.204 4 E C 1.227 177.828 176.600 0.001 0.000 1.025 4 E CA 1.681 58.081 56.400 -0.001 0.000 0.835 4 E CB -0.543 29.156 29.700 -0.002 0.000 0.764 4 E HN 0.403 nan 8.360 nan 0.000 0.457 5 G N 1.318 110.117 108.800 -0.001 0.000 3.137 5 G HA2 0.302 4.262 3.960 0.001 0.000 0.163 5 G HA3 0.302 4.262 3.960 0.001 0.000 0.163 5 G C -2.251 172.652 174.900 0.004 0.000 1.602 5 G CA -0.665 44.436 45.100 0.001 0.000 1.067 5 G HN 0.165 nan 8.290 nan 0.000 0.568 6 P HA 0.224 nan 4.420 nan 0.000 0.271 6 P C -0.658 176.646 177.300 0.006 0.000 1.220 6 P CA 0.087 63.193 63.100 0.010 0.000 0.768 6 P CB 0.895 32.597 31.700 0.003 0.000 0.848 7 Q N 1.478 121.289 119.800 0.017 0.000 2.222 7 Q HA 0.531 4.872 4.340 0.001 0.000 0.252 7 Q C -0.478 175.534 176.000 0.020 0.000 0.926 7 Q CA -0.718 55.093 55.803 0.013 0.000 0.899 7 Q CB 1.792 30.542 28.738 0.019 0.000 1.250 7 Q HN 0.162 nan 8.270 nan 0.000 0.441 8 V N 1.745 121.661 119.914 0.004 0.000 2.656 8 V HA 0.500 4.621 4.120 0.001 0.000 0.307 8 V C -0.401 175.709 176.094 0.027 0.000 1.051 8 V CA -0.787 61.514 62.300 0.001 0.000 0.893 8 V CB 2.319 34.080 31.823 -0.103 0.000 0.999 8 V HN 0.597 nan 8.190 nan 0.000 0.426 9 K N 4.725 125.176 120.400 0.083 0.000 2.507 9 K HA 0.487 4.808 4.320 0.001 0.000 0.252 9 K C -1.435 175.252 176.600 0.145 0.000 0.943 9 K CA -0.697 55.647 56.287 0.096 0.000 0.808 9 K CB 1.562 34.130 32.500 0.113 0.000 1.142 9 K HN 0.488 nan 8.250 nan 0.000 0.426 10 I N 6.129 126.764 120.570 0.108 0.000 2.379 10 I HA 0.128 4.299 4.170 0.001 0.000 0.290 10 I C 1.555 177.751 176.117 0.131 0.000 1.063 10 I CA 0.094 61.475 61.300 0.136 0.000 1.351 10 I CB 0.760 38.807 38.000 0.078 0.000 1.410 10 I HN 0.672 nan 8.210 nan 0.000 0.505 11 R N 4.275 124.859 120.500 0.140 0.000 2.052 11 R HA 0.120 4.461 4.340 0.001 0.000 0.226 11 R C 0.087 176.443 176.300 0.093 0.000 1.145 11 R CA 0.659 56.829 56.100 0.116 0.000 0.952 11 R CB 0.232 30.566 30.300 0.056 0.000 0.847 11 R HN 0.588 nan 8.270 nan 0.000 0.431 12 E N -0.551 119.699 120.200 0.084 0.000 2.293 12 E HA 0.612 4.963 4.350 0.001 0.000 0.270 12 E C -1.616 175.033 176.600 0.081 0.000 0.879 12 E CA -0.633 55.809 56.400 0.070 0.000 0.756 12 E CB 2.480 32.210 29.700 0.051 0.000 1.208 12 E HN 0.240 nan 8.360 nan 0.000 0.428 13 A N 1.486 124.345 122.820 0.065 0.000 2.475 13 A HA 0.850 5.171 4.320 0.001 0.000 0.301 13 A C -0.979 176.633 177.584 0.047 0.000 1.059 13 A CA -0.539 51.535 52.037 0.062 0.000 0.710 13 A CB 1.612 20.644 19.000 0.054 0.000 1.288 13 A HN 0.595 nan 8.150 nan 0.000 0.408 14 S N 0.230 115.957 115.700 0.045 0.000 2.636 14 S HA 0.387 4.858 4.470 0.001 0.000 0.268 14 S C -0.034 174.586 174.600 0.034 0.000 1.159 14 S CA -0.666 57.555 58.200 0.035 0.000 0.815 14 S CB 0.954 64.174 63.200 0.033 0.000 1.130 14 S HN 0.675 nan 8.310 nan 0.000 0.471 15 K N -0.082 120.335 120.400 0.028 0.000 2.574 15 K HA 0.065 4.386 4.320 0.001 0.000 0.193 15 K C -0.221 176.397 176.600 0.031 0.000 1.035 15 K CA 1.190 57.493 56.287 0.026 0.000 0.982 15 K CB -0.261 32.251 32.500 0.020 0.000 0.795 15 K HN 0.467 nan 8.250 nan 0.000 0.491 16 D N -0.304 120.116 120.400 0.034 0.000 2.461 16 D HA 0.108 4.748 4.640 0.001 0.000 0.266 16 D C -0.330 175.997 176.300 0.044 0.000 1.085 16 D CA 0.203 54.225 54.000 0.035 0.000 0.887 16 D CB 0.613 41.430 40.800 0.028 0.000 1.309 16 D HN 0.033 nan 8.370 nan 0.000 0.498 17 N N 0.446 119.176 118.700 0.050 0.000 2.430 17 N HA 0.286 5.027 4.740 0.001 0.000 0.290 17 N C -1.376 174.185 175.510 0.086 0.000 1.063 17 N CA -0.316 52.771 53.050 0.061 0.000 0.883 17 N CB 3.249 41.763 38.487 0.045 0.000 1.465 17 N HN -0.242 nan 8.380 nan 0.000 0.493 18 V N 0.623 120.615 119.914 0.130 0.000 2.318 18 V HA 0.249 4.369 4.120 0.001 0.000 0.271 18 V C -0.000 176.244 176.094 0.250 0.000 1.030 18 V CA -0.719 61.708 62.300 0.211 0.000 0.844 18 V CB 1.167 33.160 31.823 0.284 0.000 1.015 18 V HN 0.530 nan 8.190 nan 0.000 0.460 19 D N 5.443 125.951 120.400 0.179 0.000 2.249 19 D HA 0.596 5.236 4.640 0.001 0.000 0.246 19 D C -0.744 175.680 176.300 0.206 0.000 1.114 19 D CA -0.129 53.915 54.000 0.074 0.000 0.854 19 D CB 1.144 41.960 40.800 0.027 0.000 1.132 19 D HN 0.473 nan 8.370 nan 0.000 0.461 20 F N 2.168 122.118 119.950 -0.000 0.000 2.641 20 F HA 0.468 4.995 4.527 0.001 0.000 0.308 20 F C -0.853 174.913 175.800 -0.058 0.000 1.105 20 F CA -1.338 56.652 58.000 -0.015 0.000 0.964 20 F CB 0.631 39.629 39.000 -0.004 0.000 1.294 20 F HN -0.038 nan 8.300 nan 0.000 0.442 21 I N 2.873 123.492 120.570 0.082 0.000 2.823 21 I HA 0.333 4.504 4.170 0.001 0.000 0.290 21 I C -0.406 175.781 176.117 0.118 0.000 1.091 21 I CA -0.568 60.661 61.300 -0.117 0.000 1.365 21 I CB 1.344 39.293 38.000 -0.084 0.000 1.427 21 I HN 0.737 nan 8.210 nan 0.000 0.583 22 L N 4.351 125.588 121.223 0.024 0.000 2.514 22 L HA 0.323 4.663 4.340 0.001 0.000 0.257 22 L C -0.041 176.889 176.870 0.101 0.000 1.101 22 L CA -0.096 54.835 54.840 0.152 0.000 0.911 22 L CB 0.618 42.842 42.059 0.275 0.000 1.162 22 L HN 0.675 nan 8.230 nan 0.000 0.477 23 S N 1.636 117.369 115.700 0.056 0.000 2.652 23 S HA 0.446 4.917 4.470 0.001 0.000 0.270 23 S C 0.666 175.307 174.600 0.068 0.000 1.243 23 S CA -0.039 58.190 58.200 0.048 0.000 0.999 23 S CB 1.060 64.273 63.200 0.021 0.000 0.973 23 S HN 0.726 nan 8.310 nan 0.000 0.544 24 N N -1.029 117.713 118.700 0.070 0.000 2.735 24 N HA -0.153 4.588 4.740 0.001 0.000 0.248 24 N C -0.796 174.754 175.510 0.067 0.000 1.083 24 N CA 0.808 53.893 53.050 0.059 0.000 0.703 24 N CB -1.557 36.951 38.487 0.035 0.000 1.005 24 N HN 0.563 nan 8.380 nan 0.000 0.550 25 V N -0.646 119.334 119.914 0.109 0.000 2.881 25 V HA 0.441 4.562 4.120 0.001 0.000 0.316 25 V C 0.601 176.765 176.094 0.117 0.000 1.070 25 V CA -0.868 61.475 62.300 0.073 0.000 0.976 25 V CB 1.770 33.599 31.823 0.010 0.000 1.038 25 V HN 0.230 nan 8.190 nan 0.000 0.446 26 D N 0.206 120.629 120.400 0.038 0.000 2.339 26 D HA 0.214 4.855 4.640 0.001 0.000 0.245 26 D C 0.842 177.127 176.300 -0.025 0.000 1.115 26 D CA -0.141 53.885 54.000 0.043 0.000 0.917 26 D CB 1.329 42.136 40.800 0.011 0.000 1.192 26 D HN 0.502 nan 8.370 nan 0.000 0.428 27 L N 3.609 124.875 121.223 0.072 0.000 1.989 27 L HA -0.120 4.221 4.340 0.001 0.000 0.211 27 L C 2.005 178.805 176.870 -0.116 0.000 1.071 27 L CA 2.066 56.921 54.840 0.025 0.000 0.749 27 L CB -0.482 41.653 42.059 0.127 0.000 0.890 27 L HN 0.584 nan 8.230 nan 0.000 0.431 28 A N -0.771 122.026 122.820 -0.040 0.000 2.194 28 A HA -0.270 4.050 4.320 0.001 0.000 0.220 28 A C 2.170 179.716 177.584 -0.063 0.000 1.162 28 A CA 2.270 54.286 52.037 -0.034 0.000 0.674 28 A CB -0.683 18.310 19.000 -0.011 0.000 0.789 28 A HN 0.724 nan 8.150 nan 0.000 0.470 29 M N -1.561 117.976 119.600 -0.106 0.000 2.553 29 M HA 0.294 4.775 4.480 0.001 0.000 0.255 29 M C 2.207 178.436 176.300 -0.119 0.000 1.181 29 M CA 1.150 56.392 55.300 -0.097 0.000 1.210 29 M CB -0.030 32.517 32.600 -0.090 0.000 1.280 29 M HN 0.256 nan 8.290 nan 0.000 0.495 30 A N 0.915 123.594 122.820 -0.235 0.000 1.958 30 A HA -0.256 4.065 4.320 0.001 0.000 0.221 30 A C 1.761 179.338 177.584 -0.011 0.000 1.178 30 A CA 2.520 54.446 52.037 -0.186 0.000 0.642 30 A CB -1.411 17.214 19.000 -0.624 0.000 0.816 30 A HN 0.730 nan 8.150 nan 0.000 0.453 31 N N -0.312 118.340 118.700 -0.079 0.000 2.047 31 N HA -0.101 4.640 4.740 0.001 0.000 0.193 31 N C 1.782 177.232 175.510 -0.100 0.000 1.055 31 N CA 1.743 54.706 53.050 -0.145 0.000 0.847 31 N CB -0.311 38.094 38.487 -0.137 0.000 1.038 31 N HN 0.278 nan 8.380 nan 0.000 0.427 32 S N 0.037 115.695 115.700 -0.070 0.000 2.448 32 S HA -0.192 4.279 4.470 0.001 0.000 0.247 32 S C 1.665 176.247 174.600 -0.030 0.000 1.033 32 S CA 0.836 59.008 58.200 -0.046 0.000 1.003 32 S CB -0.411 62.768 63.200 -0.036 0.000 0.786 32 S HN 0.290 nan 8.310 nan 0.000 0.495 33 L N 1.383 122.593 121.223 -0.022 0.000 2.013 33 L HA 0.039 4.380 4.340 0.001 0.000 0.204 33 L C 2.497 179.376 176.870 0.016 0.000 1.081 33 L CA 1.520 56.365 54.840 0.009 0.000 0.751 33 L CB -0.496 41.586 42.059 0.038 0.000 0.901 33 L HN 0.132 nan 8.230 nan 0.000 0.440 34 R N -0.180 120.331 120.500 0.018 0.000 2.208 34 R HA -0.295 4.046 4.340 0.001 0.000 0.262 34 R C 2.250 178.533 176.300 -0.028 0.000 1.166 34 R CA 2.299 58.396 56.100 -0.005 0.000 0.987 34 R CB -0.315 29.917 30.300 -0.114 0.000 0.887 34 R HN 0.402 nan 8.270 nan 0.000 0.459 35 R N -0.344 120.127 120.500 -0.047 0.000 2.057 35 R HA -0.048 4.293 4.340 0.001 0.000 0.229 35 R C 2.488 178.781 176.300 -0.011 0.000 1.136 35 R CA 1.531 57.608 56.100 -0.038 0.000 0.952 35 R CB -0.500 29.771 30.300 -0.048 0.000 0.848 35 R HN 0.073 nan 8.270 nan 0.000 0.430 36 V N 1.800 121.711 119.914 -0.005 0.000 2.287 36 V HA -0.314 3.807 4.120 0.001 0.000 0.248 36 V C 2.464 178.569 176.094 0.019 0.000 1.053 36 V CA 1.928 64.231 62.300 0.006 0.000 1.027 36 V CB -0.453 31.373 31.823 0.005 0.000 0.646 36 V HN 0.310 nan 8.190 nan 0.000 0.447 37 M N -0.796 118.820 119.600 0.027 0.000 2.147 37 M HA -0.280 4.201 4.480 0.001 0.000 0.253 37 M C 2.001 178.325 176.300 0.041 0.000 1.075 37 M CA 2.272 57.597 55.300 0.042 0.000 1.085 37 M CB -0.303 32.333 32.600 0.059 0.000 1.305 37 M HN 0.225 nan 8.290 nan 0.000 0.409 38 I N -0.607 119.981 120.570 0.030 0.000 2.133 38 I HA -0.205 3.966 4.170 0.001 0.000 0.238 38 I C 2.420 178.561 176.117 0.040 0.000 1.074 38 I CA 1.996 63.315 61.300 0.032 0.000 1.342 38 I CB -1.640 36.368 38.000 0.015 0.000 1.053 38 I HN 0.365 nan 8.210 nan 0.000 0.404 39 A N -0.660 122.178 122.820 0.029 0.000 2.140 39 A HA 0.065 4.386 4.320 0.001 0.000 0.209 39 A C 1.817 179.419 177.584 0.030 0.000 1.181 39 A CA 0.272 52.328 52.037 0.032 0.000 0.824 39 A CB -0.028 18.981 19.000 0.016 0.000 0.879 39 A HN 0.450 nan 8.150 nan 0.000 0.480 40 E N -0.237 119.976 120.200 0.023 0.000 2.601 40 E HA 0.201 4.552 4.350 0.001 0.000 0.219 40 E C -0.176 176.435 176.600 0.017 0.000 0.964 40 E CA -0.247 56.160 56.400 0.011 0.000 1.050 40 E CB 0.455 30.156 29.700 0.002 0.000 1.068 40 E HN 0.762 nan 8.360 nan 0.000 0.496 41 I N 0.046 120.633 120.570 0.029 0.000 2.325 41 I HA 0.428 4.598 4.170 0.001 0.000 0.291 41 I C -2.701 173.439 176.117 0.038 0.000 1.019 41 I CA -2.494 58.824 61.300 0.031 0.000 1.302 41 I CB 0.473 38.493 38.000 0.033 0.000 1.401 41 I HN -0.331 nan 8.210 nan 0.000 0.485 42 P HA 0.493 nan 4.420 nan 0.000 0.276 42 P C -0.616 176.713 177.300 0.047 0.000 1.261 42 P CA -0.196 62.921 63.100 0.028 0.000 0.800 42 P CB 1.107 32.842 31.700 0.058 0.000 1.066 43 T N -0.065 114.528 114.554 0.064 0.000 2.827 43 T HA 0.300 4.651 4.350 0.001 0.000 0.328 43 T C -1.509 173.332 174.700 0.234 0.000 1.598 43 T CA -0.446 61.740 62.100 0.144 0.000 1.043 43 T CB 0.589 69.572 68.868 0.191 0.000 1.447 43 T HN 0.152 nan 8.240 nan 0.000 0.491 44 L N 2.514 123.864 121.223 0.211 0.000 2.326 44 L HA 0.868 5.209 4.340 0.001 0.000 0.278 44 L C -0.221 176.805 176.870 0.259 0.000 1.092 44 L CA 0.149 55.138 54.840 0.248 0.000 0.810 44 L CB 0.392 42.514 42.059 0.105 0.000 1.153 44 L HN 0.931 nan 8.230 nan 0.000 0.439 45 A N 4.583 127.569 122.820 0.277 0.000 2.604 45 A HA 0.585 4.905 4.320 0.001 0.000 0.295 45 A C -0.926 176.587 177.584 -0.117 0.000 1.067 45 A CA -0.736 51.257 52.037 -0.074 0.000 0.683 45 A CB 0.518 19.263 19.000 -0.425 0.000 1.281 45 A HN 0.593 nan 8.150 nan 0.000 0.407 46 I N 1.320 121.783 120.570 -0.177 0.000 2.741 46 I HA -0.017 4.153 4.170 0.001 0.000 0.288 46 I C 0.822 176.822 176.117 -0.194 0.000 1.192 46 I CA 0.890 62.104 61.300 -0.143 0.000 1.426 46 I CB 0.533 38.447 38.000 -0.144 0.000 1.367 46 I HN 0.828 nan 8.210 nan 0.000 0.563 47 D N 2.820 123.175 120.400 -0.075 0.000 2.449 47 D HA 0.050 4.691 4.640 0.001 0.000 0.210 47 D C 0.179 176.462 176.300 -0.029 0.000 1.094 47 D CA 0.289 54.251 54.000 -0.064 0.000 0.846 47 D CB 0.568 41.448 40.800 0.133 0.000 1.003 47 D HN 0.361 nan 8.370 nan 0.000 0.504 48 S N 0.426 116.115 115.700 -0.017 0.000 2.779 48 S HA 0.498 4.969 4.470 0.001 0.000 0.293 48 S C -1.173 173.426 174.600 -0.001 0.000 1.150 48 S CA -0.664 57.541 58.200 0.010 0.000 1.057 48 S CB 0.756 63.989 63.200 0.055 0.000 1.021 48 S HN -0.108 nan 8.310 nan 0.000 0.485 49 V N 5.066 124.978 119.914 -0.004 0.000 2.439 49 V HA 0.494 4.615 4.120 0.001 0.000 0.282 49 V C -0.008 176.098 176.094 0.019 0.000 1.039 49 V CA -0.549 61.753 62.300 0.002 0.000 0.913 49 V CB 1.558 33.377 31.823 -0.007 0.000 0.983 49 V HN 0.856 nan 8.190 nan 0.000 0.460 50 E N 3.616 123.830 120.200 0.023 0.000 2.121 50 E HA 0.357 4.708 4.350 0.001 0.000 0.255 50 E C -1.153 175.461 176.600 0.023 0.000 0.906 50 E CA -0.431 55.986 56.400 0.029 0.000 0.745 50 E CB 1.913 31.637 29.700 0.040 0.000 1.155 50 E HN 0.489 nan 8.360 nan 0.000 0.424 51 V N 2.924 122.850 119.914 0.020 0.000 2.461 51 V HA 0.046 4.167 4.120 0.001 0.000 0.275 51 V C 1.308 177.412 176.094 0.017 0.000 1.047 51 V CA -0.019 62.292 62.300 0.018 0.000 0.955 51 V CB 1.393 33.226 31.823 0.017 0.000 0.988 51 V HN 0.732 nan 8.190 nan 0.000 0.471 52 E N 2.998 123.208 120.200 0.017 0.000 2.099 52 E HA 0.070 4.421 4.350 0.001 0.000 0.191 52 E C 0.027 176.635 176.600 0.013 0.000 0.962 52 E CA 0.780 57.190 56.400 0.017 0.000 0.826 52 E CB 0.633 30.346 29.700 0.022 0.000 0.788 52 E HN 0.780 nan 8.360 nan 0.000 0.461 53 T N 0.221 114.781 114.554 0.010 0.000 2.993 53 T HA 0.272 4.623 4.350 0.001 0.000 0.312 53 T C -0.856 173.837 174.700 -0.011 0.000 1.115 53 T CA -0.782 61.318 62.100 -0.000 0.000 1.027 53 T CB 1.470 70.339 68.868 0.002 0.000 1.116 53 T HN 0.006 nan 8.240 nan 0.000 0.464 54 N N 1.210 119.897 118.700 -0.023 0.000 2.595 54 N HA 0.080 4.821 4.740 0.001 0.000 0.291 54 N C 1.037 176.518 175.510 -0.049 0.000 1.706 54 N CA -0.190 52.842 53.050 -0.030 0.000 0.867 54 N CB 0.346 38.825 38.487 -0.013 0.000 1.414 54 N HN 0.672 nan 8.380 nan 0.000 0.492 55 T N -2.169 112.344 114.554 -0.068 0.000 3.728 55 T HA -0.032 4.319 4.350 0.001 0.000 0.260 55 T C 0.514 175.158 174.700 -0.092 0.000 1.177 55 T CA 0.321 62.370 62.100 -0.084 0.000 0.987 55 T CB -1.061 67.740 68.868 -0.110 0.000 1.012 55 T HN 0.124 nan 8.240 nan 0.000 0.581 56 T N 0.581 115.087 114.554 -0.080 0.000 2.847 56 T HA 0.347 4.698 4.350 0.001 0.000 0.279 56 T C 1.530 176.180 174.700 -0.084 0.000 0.984 56 T CA -0.784 61.267 62.100 -0.083 0.000 0.988 56 T CB 1.572 70.397 68.868 -0.071 0.000 1.040 56 T HN 0.027 nan 8.240 nan 0.000 0.528 57 V N 0.512 120.369 119.914 -0.095 0.000 3.306 57 V HA 0.113 4.234 4.120 0.001 0.000 0.264 57 V C 0.778 176.784 176.094 -0.147 0.000 1.149 57 V CA 0.844 63.080 62.300 -0.107 0.000 1.143 57 V CB -0.893 30.868 31.823 -0.103 0.000 0.767 57 V HN 0.531 nan 8.190 nan 0.000 0.476 58 L N 0.510 121.638 121.223 -0.157 0.000 2.357 58 L HA 0.640 4.981 4.340 0.001 0.000 0.273 58 L C 0.669 177.467 176.870 -0.121 0.000 1.080 58 L CA -0.465 54.238 54.840 -0.229 0.000 0.803 58 L CB 0.919 42.841 42.059 -0.228 0.000 1.174 58 L HN 0.155 nan 8.230 nan 0.000 0.443 59 A N 1.347 124.098 122.820 -0.114 0.000 2.425 59 A HA 0.046 4.366 4.320 0.001 0.000 0.242 59 A C 0.895 178.528 177.584 0.081 0.000 1.077 59 A CA -0.286 51.755 52.037 0.006 0.000 0.781 59 A CB 0.130 19.160 19.000 0.050 0.000 1.020 59 A HN 0.913 nan 8.150 nan 0.000 0.494 60 D N 0.900 121.336 120.400 0.058 0.000 2.182 60 D HA -0.205 4.435 4.640 0.001 0.000 0.193 60 D C 1.703 178.063 176.300 0.101 0.000 0.999 60 D CA 2.008 56.047 54.000 0.064 0.000 0.850 60 D CB -0.140 40.684 40.800 0.040 0.000 0.994 60 D HN 0.875 nan 8.370 nan 0.000 0.450 61 E N 0.675 120.932 120.200 0.095 0.000 2.515 61 E HA -0.149 4.202 4.350 0.001 0.000 0.201 61 E C 1.960 178.628 176.600 0.113 0.000 1.071 61 E CA 0.191 56.641 56.400 0.084 0.000 0.880 61 E CB -0.566 29.169 29.700 0.057 0.000 0.828 61 E HN 0.333 nan 8.360 nan 0.000 0.540 62 F N 1.913 121.870 119.950 0.011 0.000 2.022 62 F HA -0.054 4.473 4.527 0.002 0.000 0.293 62 F C 2.261 178.100 175.800 0.064 0.000 1.142 62 F CA 1.682 59.692 58.000 0.017 0.000 1.177 62 F CB -0.165 38.830 39.000 -0.007 0.000 0.982 62 F HN -0.119 nan 8.300 nan 0.000 0.473 63 I N 0.506 121.280 120.570 0.340 0.000 2.335 63 I HA -0.329 3.841 4.170 0.001 0.000 0.251 63 I C 2.623 178.778 176.117 0.064 0.000 1.129 63 I CA 0.975 62.392 61.300 0.195 0.000 1.402 63 I CB -1.167 36.919 38.000 0.143 0.000 1.069 63 I HN 0.290 nan 8.210 nan 0.000 0.424 64 A N 1.164 124.015 122.820 0.053 0.000 1.859 64 A HA -0.360 3.961 4.320 0.001 0.000 0.217 64 A C 2.268 179.822 177.584 -0.050 0.000 1.198 64 A CA 2.513 54.550 52.037 0.000 0.000 0.629 64 A CB -1.349 17.660 19.000 0.015 0.000 0.830 64 A HN 0.640 nan 8.150 nan 0.000 0.446 65 H N -0.759 118.227 119.070 -0.139 0.000 2.460 65 H HA -0.093 4.464 4.556 0.001 0.000 0.297 65 H C 2.173 177.374 175.328 -0.213 0.000 1.103 65 H CA 1.881 57.811 56.048 -0.196 0.000 1.292 65 H CB -0.020 29.598 29.762 -0.240 0.000 1.376 65 H HN 0.378 nan 8.280 nan 0.000 0.531 66 R N 0.027 120.419 120.500 -0.181 0.000 2.073 66 R HA -0.035 4.306 4.340 0.001 0.000 0.229 66 R C 2.272 178.461 176.300 -0.185 0.000 1.120 66 R CA 1.401 57.404 56.100 -0.162 0.000 0.967 66 R CB -0.178 30.122 30.300 -0.000 0.000 0.862 66 R HN 0.421 nan 8.270 nan 0.000 0.436 67 L N -0.541 120.593 121.223 -0.148 0.000 2.478 67 L HA 0.073 4.413 4.340 0.001 0.000 0.223 67 L C 2.349 179.084 176.870 -0.225 0.000 1.140 67 L CA 0.593 55.349 54.840 -0.141 0.000 0.842 67 L CB -0.535 41.468 42.059 -0.094 0.000 0.953 67 L HN 0.244 nan 8.230 nan 0.000 0.452 68 G N 0.729 109.337 108.800 -0.321 0.000 2.418 68 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 68 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 68 G C 1.483 176.106 174.900 -0.462 0.000 1.158 68 G CA 0.497 45.324 45.100 -0.454 0.000 0.771 68 G HN 0.204 nan 8.290 nan 0.000 0.545 69 L N 0.720 121.700 121.223 -0.404 0.000 2.395 69 L HA 0.283 4.624 4.340 0.001 0.000 0.218 69 L C 1.069 177.822 176.870 -0.194 0.000 1.130 69 L CA 0.104 54.763 54.840 -0.301 0.000 0.826 69 L CB -0.187 41.713 42.059 -0.265 0.000 0.941 69 L HN 0.140 nan 8.230 nan 0.000 0.451 70 I N 2.282 122.753 120.570 -0.165 0.000 2.668 70 I HA 0.034 4.205 4.170 0.001 0.000 0.285 70 I C -1.795 174.275 176.117 -0.078 0.000 1.168 70 I CA -1.433 59.812 61.300 -0.093 0.000 1.424 70 I CB -0.018 37.945 38.000 -0.062 0.000 1.377 70 I HN -0.021 nan 8.210 nan 0.000 0.560 71 P HA 0.231 nan 4.420 nan 0.000 0.279 71 P C -0.701 176.598 177.300 -0.002 0.000 1.318 71 P CA -0.091 62.997 63.100 -0.019 0.000 0.819 71 P CB 0.452 32.152 31.700 -0.001 0.000 0.927 72 L N 2.716 123.936 121.223 -0.005 0.000 2.350 72 L HA 0.278 4.619 4.340 0.001 0.000 0.275 72 L C 1.110 177.995 176.870 0.025 0.000 1.099 72 L CA -0.851 53.991 54.840 0.003 0.000 0.808 72 L CB 0.663 42.712 42.059 -0.016 0.000 1.149 72 L HN 0.290 nan 8.230 nan 0.000 0.442 73 Q N 1.517 121.338 119.800 0.035 0.000 2.244 73 Q HA 0.014 4.355 4.340 0.001 0.000 0.278 73 Q C -0.103 175.922 176.000 0.041 0.000 1.093 73 Q CA 0.611 56.453 55.803 0.065 0.000 0.916 73 Q CB 0.733 29.566 28.738 0.158 0.000 1.159 73 Q HN 0.600 nan 8.270 nan 0.000 0.384 74 S N 4.501 120.230 115.700 0.049 0.000 2.664 74 S HA 0.151 4.621 4.470 0.001 0.000 0.245 74 S C 0.815 175.436 174.600 0.035 0.000 1.019 74 S CA -0.377 57.848 58.200 0.041 0.000 0.996 74 S CB 0.003 63.237 63.200 0.057 0.000 0.878 74 S HN 0.811 nan 8.310 nan 0.000 0.493 75 M N 1.245 120.870 119.600 0.042 0.000 2.229 75 M HA -0.064 4.417 4.480 0.001 0.000 0.264 75 M C 0.105 176.418 176.300 0.022 0.000 1.063 75 M CA 1.510 56.830 55.300 0.034 0.000 1.114 75 M CB 0.030 32.655 32.600 0.042 0.000 1.387 75 M HN 0.042 nan 8.290 nan 0.000 0.420 76 D N -0.162 120.250 120.400 0.020 0.000 2.491 76 D HA 0.087 4.728 4.640 0.001 0.000 0.228 76 D C 1.124 177.417 176.300 -0.011 0.000 1.183 76 D CA 0.029 54.032 54.000 0.005 0.000 0.827 76 D CB 0.084 40.890 40.800 0.010 0.000 0.989 76 D HN 0.163 nan 8.370 nan 0.000 0.494 77 I N 1.050 121.613 120.570 -0.011 0.000 2.623 77 I HA -0.193 3.978 4.170 0.001 0.000 0.261 77 I C 1.782 177.861 176.117 -0.064 0.000 1.204 77 I CA 1.194 62.476 61.300 -0.030 0.000 1.444 77 I CB -0.214 37.777 38.000 -0.014 0.000 1.094 77 I HN 0.057 nan 8.210 nan 0.000 0.451 78 E N 0.572 120.741 120.200 -0.052 0.000 2.110 78 E HA -0.198 4.153 4.350 0.001 0.000 0.193 78 E C 1.970 178.524 176.600 -0.077 0.000 0.988 78 E CA 0.946 57.306 56.400 -0.068 0.000 0.804 78 E CB -0.325 29.348 29.700 -0.045 0.000 0.745 78 E HN 0.672 nan 8.360 nan 0.000 0.458 79 Q N 0.056 119.822 119.800 -0.056 0.000 2.403 79 Q HA 0.079 4.420 4.340 0.001 0.000 0.203 79 Q C 0.301 176.266 176.000 -0.058 0.000 0.932 79 Q CA -0.014 55.759 55.803 -0.050 0.000 0.945 79 Q CB -0.040 28.681 28.738 -0.028 0.000 1.045 79 Q HN 0.098 nan 8.270 nan 0.000 0.511 80 L N 2.029 123.203 121.223 -0.082 0.000 2.282 80 L HA 0.266 4.607 4.340 0.001 0.000 0.288 80 L C -0.169 176.613 176.870 -0.147 0.000 1.033 80 L CA -0.280 54.510 54.840 -0.083 0.000 0.807 80 L CB 1.359 43.378 42.059 -0.066 0.000 1.209 80 L HN -0.011 nan 8.230 nan 0.000 0.423 81 E N 3.167 123.305 120.200 -0.104 0.000 2.371 81 E HA 0.102 4.453 4.350 0.001 0.000 0.257 81 E C -1.170 175.351 176.600 -0.132 0.000 1.134 81 E CA -0.319 55.997 56.400 -0.140 0.000 0.919 81 E CB 0.584 30.267 29.700 -0.029 0.000 1.025 81 E HN 0.481 nan 8.360 nan 0.000 0.438 82 Y N 0.811 121.090 120.300 -0.036 0.000 2.377 82 Y HA -0.051 4.500 4.550 0.001 0.000 0.330 82 Y C 1.785 177.665 175.900 -0.034 0.000 1.108 82 Y CA -0.381 57.687 58.100 -0.054 0.000 1.308 82 Y CB 0.902 39.311 38.460 -0.085 0.000 1.216 82 Y HN 0.553 nan 8.280 nan 0.000 0.518 83 S N 2.581 118.374 115.700 0.155 0.000 2.390 83 S HA -0.360 4.110 4.470 0.001 0.000 0.234 83 S C 2.111 176.741 174.600 0.051 0.000 1.063 83 S CA 2.262 60.520 58.200 0.097 0.000 1.108 83 S CB -0.359 62.900 63.200 0.099 0.000 0.975 83 S HN 0.820 nan 8.310 nan 0.000 0.442 84 R N 1.051 121.570 120.500 0.032 0.000 2.211 84 R HA -0.128 4.213 4.340 0.001 0.000 0.240 84 R C 1.078 177.342 176.300 -0.059 0.000 1.144 84 R CA 1.868 57.952 56.100 -0.026 0.000 0.992 84 R CB -0.427 29.834 30.300 -0.064 0.000 0.869 84 R HN 0.406 nan 8.270 nan 0.000 0.462 85 D N 0.916 121.301 120.400 -0.024 0.000 2.735 85 D HA -0.031 4.609 4.640 0.001 0.000 0.267 85 D C 0.595 176.794 176.300 -0.168 0.000 1.081 85 D CA 0.605 54.551 54.000 -0.089 0.000 0.980 85 D CB -0.511 40.301 40.800 0.020 0.000 1.129 85 D HN 0.252 nan 8.370 nan 0.000 0.459 86 C N 1.956 121.245 119.300 -0.019 0.000 2.378 86 C HA -0.120 4.341 4.460 0.001 0.000 0.395 86 C C 1.576 176.589 174.990 0.039 0.000 1.476 86 C CA -0.313 58.749 59.018 0.072 0.000 1.541 86 C CB -1.238 26.555 27.740 0.088 0.000 2.524 86 C HN 0.161 nan 8.230 nan 0.000 0.595 87 F N 3.810 123.772 119.950 0.020 0.000 2.802 87 F HA 0.139 4.667 4.527 0.001 0.000 0.300 87 F C 1.948 177.756 175.800 0.014 0.000 1.168 87 F CA 0.241 58.250 58.000 0.015 0.000 1.433 87 F CB -0.908 38.098 39.000 0.010 0.000 1.115 87 F HN 0.869 nan 8.300 nan 0.000 0.582 88 C N 0.429 119.826 119.300 0.161 0.000 2.585 88 C HA 0.280 4.741 4.460 0.001 0.000 0.406 88 C C 0.671 175.693 174.990 0.052 0.000 1.312 88 C CA -1.342 57.736 59.018 0.099 0.000 1.924 88 C CB -0.147 27.646 27.740 0.088 0.000 2.578 88 C HN 0.519 nan 8.230 nan 0.000 0.580 89 E N 3.264 123.483 120.200 0.031 0.000 2.585 89 E HA 0.006 4.357 4.350 0.001 0.000 0.252 89 E C 0.807 177.385 176.600 -0.036 0.000 0.981 89 E CA 1.060 57.459 56.400 -0.002 0.000 0.943 89 E CB 0.232 29.926 29.700 -0.010 0.000 0.923 89 E HN 0.949 nan 8.360 nan 0.000 0.486 90 D N 2.101 122.481 120.400 -0.035 0.000 4.555 90 D HA -0.280 4.361 4.640 0.001 0.000 0.183 90 D C -0.523 175.785 176.300 0.013 0.000 0.666 90 D CA 2.451 56.415 54.000 -0.061 0.000 1.462 90 D CB -0.985 39.701 40.800 -0.189 0.000 0.915 90 D HN 0.888 nan 8.370 nan 0.000 0.477 91 H N -0.580 118.508 119.070 0.030 0.000 3.012 91 H HA 0.616 5.172 4.556 0.001 0.000 0.367 91 H C -0.025 175.322 175.328 0.032 0.000 1.211 91 H CA -0.486 55.582 56.048 0.033 0.000 1.139 91 H CB 1.570 31.352 29.762 0.034 0.000 1.838 91 H HN 0.725 nan 8.280 nan 0.000 0.550 92 C N 0.496 119.945 119.300 0.249 0.000 3.295 92 C HA 0.389 4.850 4.460 0.001 0.000 0.370 92 C C 0.497 175.548 174.990 0.102 0.000 1.974 92 C CA -0.368 58.754 59.018 0.173 0.000 1.282 92 C CB 1.043 28.847 27.740 0.106 0.000 2.380 92 C HN 0.911 nan 8.230 nan 0.000 0.443 93 D N -0.195 120.245 120.400 0.067 0.000 2.355 93 D HA 0.072 4.713 4.640 0.001 0.000 0.218 93 D C 1.512 177.826 176.300 0.024 0.000 1.004 93 D CA 0.453 54.472 54.000 0.032 0.000 0.880 93 D CB -0.046 40.770 40.800 0.027 0.000 0.911 93 D HN 0.511 nan 8.370 nan 0.000 0.528 94 K N -0.182 120.240 120.400 0.037 0.000 2.243 94 K HA 0.026 4.346 4.320 0.001 0.000 0.201 94 K C 1.444 178.057 176.600 0.021 0.000 1.051 94 K CA 0.916 57.220 56.287 0.028 0.000 0.970 94 K CB 0.242 32.767 32.500 0.041 0.000 0.755 94 K HN 0.397 nan 8.250 nan 0.000 0.465 95 C N -1.641 117.680 119.300 0.036 0.000 3.757 95 C HA 0.323 4.784 4.460 0.001 0.000 0.358 95 C C 0.393 175.402 174.990 0.032 0.000 1.484 95 C CA -0.545 58.494 59.018 0.035 0.000 1.862 95 C CB -0.258 27.522 27.740 0.065 0.000 2.654 95 C HN 0.114 nan 8.230 nan 0.000 0.699 96 S N 0.235 115.942 115.700 0.012 0.000 2.540 96 S HA 0.750 5.221 4.470 0.001 0.000 0.275 96 S C -1.193 173.367 174.600 -0.067 0.000 1.123 96 S CA -0.366 57.812 58.200 -0.037 0.000 0.907 96 S CB 1.620 64.754 63.200 -0.109 0.000 1.081 96 S HN 0.271 nan 8.310 nan 0.000 0.476 97 V N 2.579 122.450 119.914 -0.073 0.000 2.481 97 V HA 0.489 4.610 4.120 0.001 0.000 0.286 97 V C -0.244 175.782 176.094 -0.113 0.000 1.042 97 V CA -0.538 61.712 62.300 -0.083 0.000 0.928 97 V CB 1.581 33.355 31.823 -0.080 0.000 0.986 97 V HN 0.843 nan 8.190 nan 0.000 0.462 98 V N 5.960 125.811 119.914 -0.105 0.000 2.472 98 V HA 0.508 4.629 4.120 0.001 0.000 0.290 98 V C -0.201 175.859 176.094 -0.057 0.000 1.037 98 V CA -0.623 61.617 62.300 -0.100 0.000 0.908 98 V CB 1.526 33.299 31.823 -0.085 0.000 0.985 98 V HN 0.482 nan 8.190 nan 0.000 0.454 99 L N 3.059 124.254 121.223 -0.047 0.000 2.286 99 L HA 0.762 5.103 4.340 0.001 0.000 0.265 99 L C 0.074 176.938 176.870 -0.010 0.000 1.012 99 L CA -0.306 54.518 54.840 -0.026 0.000 0.818 99 L CB 2.081 44.123 42.059 -0.028 0.000 1.337 99 L HN 0.637 nan 8.230 nan 0.000 0.438 100 T N 2.163 116.718 114.554 0.002 0.000 2.921 100 T HA 0.625 4.975 4.350 0.001 0.000 0.297 100 T C -1.290 173.420 174.700 0.017 0.000 1.013 100 T CA -0.310 61.797 62.100 0.012 0.000 0.990 100 T CB 2.106 70.984 68.868 0.017 0.000 1.023 100 T HN 0.312 nan 8.240 nan 0.000 0.447 101 L N 3.444 124.678 121.223 0.019 0.000 2.441 101 L HA 0.558 4.899 4.340 0.001 0.000 0.270 101 L C -1.129 175.759 176.870 0.030 0.000 0.973 101 L CA -0.155 54.699 54.840 0.023 0.000 0.842 101 L CB 1.784 43.853 42.059 0.016 0.000 1.239 101 L HN 0.627 nan 8.230 nan 0.000 0.406 102 Q N 3.701 123.525 119.800 0.040 0.000 2.310 102 Q HA 0.898 5.239 4.340 0.001 0.000 0.270 102 Q C -1.248 174.794 176.000 0.070 0.000 1.025 102 Q CA -0.643 55.194 55.803 0.056 0.000 0.772 102 Q CB 2.380 31.153 28.738 0.059 0.000 1.253 102 Q HN 0.834 nan 8.270 nan 0.000 0.450 103 A N 2.599 125.469 122.820 0.083 0.000 2.593 103 A HA 0.914 5.234 4.320 0.001 0.000 0.290 103 A C -1.992 175.694 177.584 0.169 0.000 1.126 103 A CA -0.527 51.575 52.037 0.110 0.000 0.695 103 A CB 1.560 20.594 19.000 0.056 0.000 1.290 103 A HN 0.668 nan 8.150 nan 0.000 0.414 104 F N -0.277 119.669 119.950 -0.007 0.000 2.650 104 F HA 0.555 5.082 4.527 -0.000 0.000 0.310 104 F C 0.368 176.163 175.800 -0.007 0.000 1.112 104 F CA -0.140 57.857 58.000 -0.006 0.000 0.986 104 F CB 1.696 40.695 39.000 -0.002 0.000 1.285 104 F HN 0.907 nan 8.300 nan 0.000 0.440 105 G N 3.178 112.043 108.800 0.107 0.000 2.365 105 G HA2 0.315 4.275 3.960 0.001 0.000 0.293 105 G HA3 0.315 4.275 3.960 0.001 0.000 0.293 105 G C -0.095 175.011 174.900 0.343 0.000 1.128 105 G CA -0.072 45.110 45.100 0.137 0.000 0.971 105 G HN 0.805 nan 8.290 nan 0.000 0.422 106 E N 1.446 121.792 120.200 0.243 0.000 2.340 106 E HA 0.092 4.442 4.350 0.001 0.000 0.198 106 E C 1.474 178.138 176.600 0.108 0.000 0.961 106 E CA 0.022 56.532 56.400 0.183 0.000 0.905 106 E CB 0.486 30.239 29.700 0.088 0.000 0.884 106 E HN 0.447 nan 8.360 nan 0.000 0.491 107 S N 0.327 116.077 115.700 0.084 0.000 2.586 107 S HA 0.058 4.529 4.470 0.001 0.000 0.274 107 S C 1.004 175.630 174.600 0.044 0.000 1.281 107 S CA -0.611 57.621 58.200 0.054 0.000 1.035 107 S CB 0.728 63.954 63.200 0.044 0.000 0.962 107 S HN 0.092 nan 8.310 nan 0.000 0.512 108 E N 2.341 122.561 120.200 0.033 0.000 2.058 108 E HA -0.085 4.266 4.350 0.001 0.000 0.194 108 E C 1.279 177.889 176.600 0.017 0.000 0.997 108 E CA 0.867 57.281 56.400 0.023 0.000 0.801 108 E CB -1.085 28.626 29.700 0.018 0.000 0.746 108 E HN 0.627 nan 8.360 nan 0.000 0.450 109 S N 0.947 116.658 115.700 0.018 0.000 2.572 109 S HA -0.017 4.454 4.470 0.001 0.000 0.267 109 S C 0.280 174.889 174.600 0.015 0.000 1.361 109 S CA -0.243 57.966 58.200 0.016 0.000 1.009 109 S CB 0.434 63.646 63.200 0.020 0.000 0.888 109 S HN 0.077 nan 8.310 nan 0.000 0.553 110 T N 3.125 117.685 114.554 0.010 0.000 2.940 110 T HA 0.213 4.564 4.350 0.001 0.000 0.309 110 T C 0.023 174.728 174.700 0.009 0.000 1.056 110 T CA 0.156 62.257 62.100 0.001 0.000 1.137 110 T CB 0.325 69.190 68.868 -0.005 0.000 0.976 110 T HN 0.690 nan 8.240 nan 0.000 0.547 111 T N 4.826 119.380 114.554 -0.001 0.000 3.029 111 T HA 0.236 4.587 4.350 0.001 0.000 0.346 111 T C 0.594 175.271 174.700 -0.037 0.000 1.211 111 T CA -0.537 61.566 62.100 0.006 0.000 1.009 111 T CB -0.235 68.649 68.868 0.026 0.000 1.084 111 T HN 0.497 nan 8.240 nan 0.000 0.536 112 N N 1.373 120.043 118.700 -0.050 0.000 2.381 112 N HA 0.328 5.069 4.740 0.001 0.000 0.241 112 N C -0.710 174.605 175.510 -0.325 0.000 1.279 112 N CA -0.211 52.722 53.050 -0.194 0.000 0.896 112 N CB 0.661 39.047 38.487 -0.169 0.000 1.118 112 N HN 0.216 nan 8.380 nan 0.000 0.438 113 V N 2.240 121.820 119.914 -0.556 0.000 2.525 113 V HA 0.330 4.450 4.120 0.001 0.000 0.299 113 V C -1.056 174.665 176.094 -0.622 0.000 1.034 113 V CA -0.602 61.442 62.300 -0.427 0.000 0.863 113 V CB 0.689 32.402 31.823 -0.183 0.000 0.999 113 V HN 0.571 nan 8.190 nan 0.000 0.423 114 Y N 1.699 122.011 120.300 0.020 0.000 2.782 114 Y HA 0.405 4.956 4.550 0.002 0.000 0.329 114 Y C 1.759 177.667 175.900 0.014 0.000 1.192 114 Y CA -0.086 58.024 58.100 0.016 0.000 1.216 114 Y CB 1.286 39.755 38.460 0.015 0.000 1.447 114 Y HN 0.574 nan 8.280 nan 0.000 0.616 115 S N -0.461 115.370 115.700 0.218 0.000 2.456 115 S HA -0.081 4.390 4.470 0.001 0.000 0.224 115 S C 1.595 176.258 174.600 0.104 0.000 1.035 115 S CA 0.589 58.857 58.200 0.112 0.000 0.940 115 S CB -0.455 62.795 63.200 0.084 0.000 0.799 115 S HN 0.691 nan 8.310 nan 0.000 0.508 116 K N 1.515 121.988 120.400 0.122 0.000 2.366 116 K HA -0.158 4.163 4.320 0.001 0.000 0.202 116 K C 0.784 177.439 176.600 0.091 0.000 1.045 116 K CA 1.903 58.240 56.287 0.083 0.000 0.934 116 K CB -0.372 32.155 32.500 0.045 0.000 0.746 116 K HN 0.189 nan 8.250 nan 0.000 0.470 117 D N 0.393 120.862 120.400 0.116 0.000 2.333 117 D HA 0.107 4.748 4.640 0.001 0.000 0.208 117 D C 0.084 176.421 176.300 0.062 0.000 0.984 117 D CA 0.239 54.295 54.000 0.093 0.000 0.873 117 D CB 0.143 41.004 40.800 0.100 0.000 0.935 117 D HN 0.165 nan 8.370 nan 0.000 0.521 118 L N 0.975 122.231 121.223 0.056 0.000 2.462 118 L HA 0.115 4.456 4.340 0.001 0.000 0.272 118 L C -0.125 176.769 176.870 0.039 0.000 1.166 118 L CA -0.055 54.807 54.840 0.037 0.000 0.880 118 L CB 1.027 43.101 42.059 0.026 0.000 1.142 118 L HN -0.232 nan 8.230 nan 0.000 0.473 119 V N 5.425 125.357 119.914 0.030 0.000 2.495 119 V HA 0.416 4.537 4.120 0.001 0.000 0.298 119 V C 0.391 176.496 176.094 0.019 0.000 1.031 119 V CA -0.533 61.785 62.300 0.031 0.000 0.871 119 V CB 2.048 33.889 31.823 0.031 0.000 0.988 119 V HN 0.490 nan 8.190 nan 0.000 0.432 120 I N 4.616 125.198 120.570 0.020 0.000 3.211 120 I HA 0.382 4.553 4.170 0.001 0.000 0.297 120 I C 0.658 176.778 176.117 0.005 0.000 1.095 120 I CA -0.025 61.276 61.300 0.001 0.000 1.239 120 I CB 0.769 38.764 38.000 -0.007 0.000 1.455 120 I HN 0.379 nan 8.210 nan 0.000 0.630 121 V N -0.216 119.696 119.914 -0.003 0.000 3.930 121 V HA -0.026 4.094 4.120 0.001 0.000 0.172 121 V C 0.562 176.659 176.094 0.005 0.000 1.399 121 V CA 0.136 62.440 62.300 0.005 0.000 1.191 121 V CB 0.492 32.319 31.823 0.008 0.000 1.204 121 V HN 0.800 nan 8.190 nan 0.000 0.584 122 S N 1.871 117.568 115.700 -0.006 0.000 2.561 122 S HA -0.061 4.410 4.470 0.001 0.000 0.294 122 S C 0.182 174.782 174.600 -0.001 0.000 1.294 122 S CA 0.257 58.455 58.200 -0.004 0.000 1.055 122 S CB -0.252 62.932 63.200 -0.027 0.000 0.819 122 S HN 0.536 nan 8.310 nan 0.000 0.503 123 N N 3.460 122.165 118.700 0.008 0.000 2.416 123 N HA 0.069 4.810 4.740 0.001 0.000 0.271 123 N C 0.869 176.381 175.510 0.004 0.000 1.245 123 N CA -0.029 53.027 53.050 0.010 0.000 0.940 123 N CB 0.045 38.541 38.487 0.015 0.000 1.175 123 N HN 0.646 nan 8.380 nan 0.000 0.483 124 L N 3.628 124.853 121.223 0.004 0.000 2.549 124 L HA 0.025 4.366 4.340 0.001 0.000 0.229 124 L C 0.927 177.801 176.870 0.007 0.000 1.158 124 L CA 0.180 55.020 54.840 -0.001 0.000 0.842 124 L CB -0.459 41.605 42.059 0.008 0.000 0.952 124 L HN 0.771 nan 8.230 nan 0.000 0.452 125 M N 0.676 120.283 119.600 0.011 0.000 2.175 125 M HA -0.232 4.249 4.480 0.001 0.000 0.192 125 M C 0.980 177.288 176.300 0.013 0.000 0.473 125 M CA 0.803 56.109 55.300 0.011 0.000 0.414 125 M CB -1.770 30.834 32.600 0.007 0.000 1.069 125 M HN 0.439 nan 8.290 nan 0.000 0.933 126 G N 1.237 110.049 108.800 0.021 0.000 2.421 126 G HA2 -0.304 3.657 3.960 0.001 0.000 0.300 126 G HA3 -0.304 3.657 3.960 0.001 0.000 0.300 126 G C 0.160 175.078 174.900 0.030 0.000 0.974 126 G CA 1.082 46.198 45.100 0.027 0.000 1.062 126 G HN 0.878 nan 8.290 nan 0.000 0.514 127 R N -1.986 118.535 120.500 0.035 0.000 2.888 127 R HA 0.631 4.972 4.340 0.001 0.000 0.264 127 R C -0.760 175.577 176.300 0.062 0.000 1.045 127 R CA -1.247 54.874 56.100 0.035 0.000 0.962 127 R CB 0.818 31.127 30.300 0.014 0.000 1.210 127 R HN -0.013 nan 8.270 nan 0.000 0.479 128 N N 0.777 119.515 118.700 0.063 0.000 2.406 128 N HA 0.421 5.162 4.740 0.001 0.000 0.251 128 N C -1.204 174.334 175.510 0.047 0.000 1.069 128 N CA -0.231 52.883 53.050 0.107 0.000 0.947 128 N CB 0.357 38.902 38.487 0.096 0.000 1.111 128 N HN 0.606 nan 8.380 nan 0.000 0.497 129 I N 0.909 121.460 120.570 -0.031 0.000 2.743 129 I HA 0.243 4.414 4.170 0.001 0.000 0.284 129 I C 0.301 176.205 176.117 -0.354 0.000 1.596 129 I CA -0.156 61.070 61.300 -0.124 0.000 1.066 129 I CB 0.850 38.805 38.000 -0.075 0.000 1.473 129 I HN 0.600 nan 8.210 nan 0.000 0.428 130 G N 5.326 113.981 108.800 -0.241 0.000 2.198 130 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 130 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 130 G C -0.154 174.548 174.900 -0.329 0.000 1.025 130 G CA 0.139 45.094 45.100 -0.242 0.000 0.769 130 G HN 0.739 nan 8.290 nan 0.000 0.507 131 H N 0.229 119.304 119.070 0.008 0.000 2.604 131 H HA 0.332 4.888 4.556 0.001 0.000 0.306 131 H C -2.377 172.955 175.328 0.007 0.000 1.075 131 H CA -2.022 54.030 56.048 0.007 0.000 1.357 131 H CB 1.201 30.967 29.762 0.007 0.000 1.426 131 H HN 0.121 nan 8.280 nan 0.000 0.470 132 P HA -0.018 nan 4.420 nan 0.000 0.271 132 P C 0.391 177.733 177.300 0.069 0.000 1.233 132 P CA -0.253 62.883 63.100 0.060 0.000 0.764 132 P CB 0.364 32.092 31.700 0.046 0.000 0.825 133 I N 4.704 125.307 120.570 0.056 0.000 2.683 133 I HA 0.013 4.184 4.170 0.001 0.000 0.286 133 I C 0.686 176.821 176.117 0.031 0.000 1.175 133 I CA 0.602 61.929 61.300 0.045 0.000 1.429 133 I CB -0.413 37.609 38.000 0.037 0.000 1.371 133 I HN 0.279 nan 8.210 nan 0.000 0.569 134 I N 6.802 127.385 120.570 0.021 0.000 2.502 134 I HA 0.218 4.389 4.170 0.001 0.000 0.276 134 I C 0.864 176.982 176.117 0.001 0.000 1.057 134 I CA -0.196 61.108 61.300 0.007 0.000 1.163 134 I CB 0.920 38.917 38.000 -0.005 0.000 1.288 134 I HN 0.630 nan 8.210 nan 0.000 0.479 135 Q N 1.510 121.312 119.800 0.004 0.000 2.444 135 Q HA -0.052 4.288 4.340 0.001 0.000 0.206 135 Q C 0.393 176.390 176.000 -0.006 0.000 0.948 135 Q CA 0.247 56.051 55.803 0.002 0.000 0.946 135 Q CB 0.238 28.981 28.738 0.008 0.000 1.027 135 Q HN 0.654 nan 8.270 nan 0.000 0.513 136 D N 0.082 120.473 120.400 -0.015 0.000 2.399 136 D HA -0.056 4.585 4.640 0.001 0.000 0.241 136 D C 1.093 177.374 176.300 -0.032 0.000 1.133 136 D CA -0.019 53.965 54.000 -0.027 0.000 0.890 136 D CB 0.874 41.645 40.800 -0.049 0.000 1.201 136 D HN -0.271 nan 8.370 nan 0.000 0.432 137 K N 1.874 122.256 120.400 -0.029 0.000 2.103 137 K HA -0.168 4.153 4.320 0.001 0.000 0.207 137 K C 1.219 177.796 176.600 -0.039 0.000 1.048 137 K CA 1.417 57.687 56.287 -0.028 0.000 0.930 137 K CB 0.089 32.576 32.500 -0.021 0.000 0.716 137 K HN 0.531 nan 8.250 nan 0.000 0.444 138 E N -1.781 118.384 120.200 -0.058 0.000 2.340 138 E HA 0.066 4.417 4.350 0.001 0.000 0.194 138 E C 0.918 177.466 176.600 -0.087 0.000 0.996 138 E CA 0.756 57.111 56.400 -0.074 0.000 0.869 138 E CB 0.508 30.149 29.700 -0.099 0.000 0.835 138 E HN 0.479 nan 8.360 nan 0.000 0.493 139 G N 0.920 109.665 108.800 -0.093 0.000 2.184 139 G HA2 -0.202 3.759 3.960 0.001 0.000 0.206 139 G HA3 -0.202 3.759 3.960 0.001 0.000 0.206 139 G C -0.414 174.413 174.900 -0.123 0.000 0.995 139 G CA -0.054 44.994 45.100 -0.087 0.000 0.651 139 G HN 0.239 nan 8.290 nan 0.000 0.511 140 N N 0.867 119.438 118.700 -0.214 0.000 2.623 140 N HA 0.556 5.296 4.740 0.001 0.000 0.256 140 N C 0.383 175.762 175.510 -0.219 0.000 1.045 140 N CA 0.107 52.968 53.050 -0.315 0.000 0.863 140 N CB 1.596 39.582 38.487 -0.834 0.000 1.182 140 N HN 0.456 nan 8.380 nan 0.000 0.523 141 G N 0.252 109.021 108.800 -0.052 0.000 2.528 141 G HA2 0.449 4.410 3.960 0.001 0.000 0.289 141 G HA3 0.449 4.410 3.960 0.001 0.000 0.289 141 G C 0.028 174.998 174.900 0.117 0.000 1.192 141 G CA -0.610 44.502 45.100 0.021 0.000 0.921 141 G HN 0.398 nan 8.290 nan 0.000 0.512 142 V N -0.597 119.382 119.914 0.109 0.000 4.034 142 V HA -0.200 3.921 4.120 0.001 0.000 0.509 142 V C 0.064 176.273 176.094 0.190 0.000 0.683 142 V CA 0.589 62.959 62.300 0.117 0.000 1.996 142 V CB -0.932 30.928 31.823 0.061 0.000 2.378 142 V HN 1.048 nan 8.190 nan 0.000 0.510 143 L N 7.434 128.750 121.223 0.156 0.000 2.288 143 L HA 0.442 4.783 4.340 0.001 0.000 0.283 143 L C 0.885 177.744 176.870 -0.019 0.000 1.072 143 L CA 0.032 54.911 54.840 0.064 0.000 0.862 143 L CB 0.466 42.585 42.059 0.101 0.000 1.245 143 L HN 0.449 nan 8.230 nan 0.000 0.432 144 I N 2.765 123.302 120.570 -0.054 0.000 2.113 144 I HA -0.130 4.041 4.170 0.001 0.000 0.238 144 I C 1.224 177.339 176.117 -0.003 0.000 1.070 144 I CA 1.220 62.509 61.300 -0.017 0.000 1.332 144 I CB -1.050 36.935 38.000 -0.026 0.000 1.044 144 I HN 0.829 nan 8.210 nan 0.000 0.402 145 C N -0.118 119.146 119.300 -0.059 0.000 3.320 145 C HA 0.592 5.053 4.460 0.001 0.000 0.335 145 C C -1.193 173.738 174.990 -0.099 0.000 1.430 145 C CA -0.945 58.044 59.018 -0.048 0.000 1.271 145 C CB 1.642 29.369 27.740 -0.021 0.000 1.609 145 C HN 0.375 nan 8.230 nan 0.000 0.457 146 K N 1.190 121.540 120.400 -0.083 0.000 2.328 146 K HA 0.832 5.153 4.320 0.001 0.000 0.246 146 K C -1.472 175.082 176.600 -0.077 0.000 0.955 146 K CA -0.461 55.773 56.287 -0.088 0.000 0.817 146 K CB 1.881 34.338 32.500 -0.072 0.000 1.208 146 K HN 0.635 nan 8.250 nan 0.000 0.432 147 L N 1.815 122.996 121.223 -0.070 0.000 2.365 147 L HA 0.483 4.824 4.340 0.001 0.000 0.273 147 L C 1.209 178.045 176.870 -0.057 0.000 1.000 147 L CA -0.866 53.931 54.840 -0.072 0.000 0.819 147 L CB 1.859 43.873 42.059 -0.075 0.000 1.284 147 L HN 0.660 nan 8.230 nan 0.000 0.418 148 R N 1.389 121.850 120.500 -0.066 0.000 2.082 148 R HA 0.029 4.370 4.340 0.001 0.000 0.218 148 R C 1.143 177.421 176.300 -0.037 0.000 1.171 148 R CA 1.254 57.325 56.100 -0.049 0.000 0.914 148 R CB 0.298 30.565 30.300 -0.055 0.000 0.806 148 R HN 0.612 nan 8.270 nan 0.000 0.453 149 K N -2.597 117.771 120.400 -0.053 0.000 2.971 149 K HA 0.103 4.424 4.320 0.001 0.000 0.223 149 K C 1.224 177.788 176.600 -0.060 0.000 1.864 149 K CA 0.709 56.982 56.287 -0.024 0.000 1.245 149 K CB 0.000 32.498 32.500 -0.005 0.000 2.182 149 K HN 0.327 nan 8.250 nan 0.000 0.504 150 G N 3.386 112.129 108.800 -0.096 0.000 3.279 150 G HA2 0.040 4.001 3.960 0.001 0.000 0.230 150 G HA3 0.040 4.001 3.960 0.001 0.000 0.230 150 G C 0.160 174.831 174.900 -0.382 0.000 1.230 150 G CA -0.037 44.958 45.100 -0.174 0.000 0.891 150 G HN 0.190 nan 8.290 nan 0.000 0.518 151 Q N 0.213 119.792 119.800 -0.368 0.000 2.259 151 Q HA 0.431 4.772 4.340 0.001 0.000 0.246 151 Q C -0.761 174.929 176.000 -0.516 0.000 0.920 151 Q CA -0.095 55.503 55.803 -0.341 0.000 0.895 151 Q CB 1.963 30.584 28.738 -0.194 0.000 1.220 151 Q HN 0.451 nan 8.270 nan 0.000 0.439 152 E N 1.866 121.847 120.200 -0.365 0.000 2.331 152 E HA 0.468 4.819 4.350 0.001 0.000 0.275 152 E C -2.043 174.487 176.600 -0.116 0.000 0.895 152 E CA -0.748 55.479 56.400 -0.288 0.000 0.753 152 E CB 1.484 31.009 29.700 -0.293 0.000 1.216 152 E HN 0.334 nan 8.360 nan 0.000 0.434 153 L N 3.942 125.136 121.223 -0.047 0.000 2.406 153 L HA 0.513 4.854 4.340 0.001 0.000 0.270 153 L C -1.649 175.230 176.870 0.014 0.000 0.982 153 L CA -0.279 54.550 54.840 -0.017 0.000 0.843 153 L CB 1.390 43.438 42.059 -0.019 0.000 1.225 153 L HN 0.498 nan 8.230 nan 0.000 0.412 154 K N 5.425 125.835 120.400 0.017 0.000 2.507 154 K HA 0.751 5.072 4.320 0.001 0.000 0.253 154 K C -1.561 175.052 176.600 0.022 0.000 0.969 154 K CA -0.551 55.753 56.287 0.028 0.000 0.908 154 K CB 0.835 33.357 32.500 0.037 0.000 1.127 154 K HN 0.593 nan 8.250 nan 0.000 0.437 155 L N -0.104 121.131 121.223 0.020 0.000 2.397 155 L HA 0.717 5.058 4.340 0.001 0.000 0.251 155 L C -0.790 176.089 176.870 0.015 0.000 1.064 155 L CA -0.690 54.160 54.840 0.017 0.000 0.859 155 L CB 2.039 44.105 42.059 0.012 0.000 1.468 155 L HN 0.258 nan 8.230 nan 0.000 0.411 156 T N -0.345 114.217 114.554 0.013 0.000 3.201 156 T HA 0.358 4.709 4.350 0.001 0.000 0.338 156 T C -0.468 174.232 174.700 0.000 0.000 1.095 156 T CA -0.380 61.727 62.100 0.011 0.000 1.426 156 T CB -0.033 68.851 68.868 0.025 0.000 0.956 156 T HN 0.801 nan 8.240 nan 0.000 0.551 157 C N 1.651 120.943 119.300 -0.015 0.000 2.689 157 C HA 0.465 4.926 4.460 0.001 0.000 0.409 157 C C 1.132 176.092 174.990 -0.051 0.000 1.293 157 C CA -0.616 58.383 59.018 -0.032 0.000 2.136 157 C CB -0.292 27.422 27.740 -0.043 0.000 2.719 157 C HN 0.629 nan 8.230 nan 0.000 0.644 158 V N 1.992 121.868 119.914 -0.064 0.000 2.464 158 V HA 0.342 4.463 4.120 0.001 0.000 0.255 158 V C 0.685 176.731 176.094 -0.080 0.000 0.946 158 V CA -0.177 62.051 62.300 -0.120 0.000 0.988 158 V CB -0.130 31.597 31.823 -0.160 0.000 1.210 158 V HN 1.127 nan 8.190 nan 0.000 0.523 159 A N 3.309 126.095 122.820 -0.057 0.000 2.567 159 A HA 0.405 4.726 4.320 0.001 0.000 0.240 159 A C 0.444 178.059 177.584 0.051 0.000 1.053 159 A CA 0.762 52.798 52.037 -0.002 0.000 0.755 159 A CB 0.146 19.139 19.000 -0.011 0.000 0.978 159 A HN 0.740 nan 8.150 nan 0.000 0.507 160 K N 1.617 122.119 120.400 0.169 0.000 2.433 160 K HA 0.495 4.815 4.320 0.001 0.000 0.252 160 K C -0.737 176.042 176.600 0.299 0.000 1.015 160 K CA -1.021 55.384 56.287 0.197 0.000 0.860 160 K CB 1.924 34.541 32.500 0.196 0.000 1.359 160 K HN 0.610 nan 8.250 nan 0.000 0.452 161 K N 0.640 121.148 120.400 0.180 0.000 2.297 161 K HA 0.353 4.674 4.320 0.001 0.000 0.286 161 K C -0.482 176.011 176.600 -0.177 0.000 1.053 161 K CA -0.121 56.234 56.287 0.113 0.000 0.940 161 K CB 0.720 33.285 32.500 0.107 0.000 1.019 161 K HN 0.792 nan 8.250 nan 0.000 0.475 162 G N 3.198 111.490 108.800 -0.847 0.000 2.782 162 G HA2 0.623 4.584 3.960 0.001 0.000 0.304 162 G HA3 0.623 4.584 3.960 0.001 0.000 0.304 162 G C -1.258 173.012 174.900 -1.050 0.000 1.315 162 G CA -0.931 43.199 45.100 -1.617 0.000 0.791 162 G HN 0.647 nan 8.290 nan 0.000 0.519 163 I N -2.947 117.186 120.570 -0.729 0.000 2.994 163 I HA 0.710 4.881 4.170 0.001 0.000 0.306 163 I C 1.310 177.503 176.117 0.127 0.000 1.195 163 I CA -0.789 60.425 61.300 -0.143 0.000 1.001 163 I CB 1.703 39.636 38.000 -0.112 0.000 1.244 163 I HN 0.756 nan 8.210 nan 0.000 0.437 164 A N 2.856 125.778 122.820 0.171 0.000 1.896 164 A HA -0.237 4.084 4.320 0.001 0.000 0.220 164 A C 2.063 179.732 177.584 0.141 0.000 1.206 164 A CA 2.439 54.586 52.037 0.183 0.000 0.647 164 A CB -0.924 18.146 19.000 0.117 0.000 0.828 164 A HN 0.870 nan 8.150 nan 0.000 0.455 165 K N -1.047 119.394 120.400 0.068 0.000 2.107 165 K HA -0.241 4.080 4.320 0.001 0.000 0.211 165 K C 2.042 178.680 176.600 0.063 0.000 1.049 165 K CA 1.528 57.837 56.287 0.038 0.000 0.927 165 K CB -0.246 32.252 32.500 -0.003 0.000 0.714 165 K HN 0.497 nan 8.250 nan 0.000 0.452 166 E N 0.329 120.585 120.200 0.093 0.000 2.038 166 E HA -0.111 4.240 4.350 0.001 0.000 0.195 166 E C 0.221 177.025 176.600 0.341 0.000 1.000 166 E CA 1.402 57.903 56.400 0.168 0.000 0.803 166 E CB 0.090 29.832 29.700 0.070 0.000 0.750 166 E HN 0.395 nan 8.360 nan 0.000 0.448 167 H N -3.916 115.361 119.070 0.344 0.000 3.060 167 H HA 0.393 4.949 4.556 0.001 0.000 0.330 167 H C -0.270 175.158 175.328 0.167 0.000 1.305 167 H CA 0.272 56.436 56.048 0.194 0.000 1.209 167 H CB 1.133 30.944 29.762 0.081 0.000 1.913 167 H HN -0.070 nan 8.280 nan 0.000 0.534 168 A N 2.545 125.577 122.820 0.353 0.000 2.167 168 A HA -0.054 4.266 4.320 0.001 0.000 0.214 168 A C 1.770 179.456 177.584 0.171 0.000 1.151 168 A CA 0.908 53.089 52.037 0.240 0.000 0.735 168 A CB -0.536 18.536 19.000 0.121 0.000 0.802 168 A HN 0.728 nan 8.150 nan 0.000 0.467 169 K N -1.696 118.748 120.400 0.073 0.000 2.444 169 K HA -0.185 4.136 4.320 0.001 0.000 0.200 169 K C 1.317 177.775 176.600 -0.236 0.000 1.045 169 K CA 1.396 57.495 56.287 -0.313 0.000 0.934 169 K CB -0.173 31.814 32.500 -0.856 0.000 0.756 169 K HN 0.638 nan 8.250 nan 0.000 0.477 170 W N 1.529 122.836 121.300 0.011 0.000 2.866 170 W HA 0.315 4.976 4.660 0.002 0.000 0.258 170 W C 0.697 177.229 176.519 0.021 0.000 1.183 170 W CA 0.237 57.588 57.345 0.010 0.000 1.451 170 W CB -0.473 29.001 29.460 0.023 0.000 0.959 170 W HN 0.114 nan 8.180 nan 0.000 0.622 171 G N 2.725 111.677 108.800 0.253 0.000 2.353 171 G HA2 0.131 4.092 3.960 0.001 0.000 0.239 171 G HA3 0.131 4.092 3.960 0.001 0.000 0.239 171 G C -1.926 173.040 174.900 0.111 0.000 1.295 171 G CA -0.293 44.898 45.100 0.152 0.000 0.884 171 G HN -0.094 nan 8.290 nan 0.000 0.537 172 P HA 0.302 nan 4.420 nan 0.000 0.262 172 P C 0.649 177.986 177.300 0.061 0.000 1.651 172 P CA 0.170 63.315 63.100 0.075 0.000 1.119 172 P CB 1.202 32.947 31.700 0.075 0.000 1.552 173 A N -0.409 122.446 122.820 0.059 0.000 2.070 173 A HA 0.666 4.987 4.320 0.001 0.000 0.202 173 A C 1.223 178.837 177.584 0.049 0.000 1.277 173 A CA 0.978 53.048 52.037 0.056 0.000 0.872 173 A CB -0.486 18.547 19.000 0.055 0.000 0.933 173 A HN 0.287 nan 8.150 nan 0.000 0.475 174 A N -0.699 122.146 122.820 0.043 0.000 5.699 174 A HA 0.142 4.463 4.320 0.001 0.000 0.280 174 A C 0.873 178.477 177.584 0.034 0.000 2.071 174 A CA 0.927 52.986 52.037 0.036 0.000 0.714 174 A CB -1.863 17.158 19.000 0.035 0.000 1.162 174 A HN 2.239 nan 8.150 nan 0.000 0.363 175 A N -0.565 122.274 122.820 0.032 0.000 2.309 175 A HA 0.676 4.997 4.320 0.001 0.000 0.298 175 A C -0.155 177.452 177.584 0.038 0.000 1.165 175 A CA 0.224 52.279 52.037 0.030 0.000 0.821 175 A CB 0.153 19.168 19.000 0.024 0.000 1.102 175 A HN 1.207 nan 8.150 nan 0.000 0.500 176 I N 2.527 123.124 120.570 0.044 0.000 2.439 176 I HA 0.192 4.363 4.170 0.001 0.000 0.283 176 I C -0.327 175.836 176.117 0.077 0.000 1.023 176 I CA -0.127 61.209 61.300 0.060 0.000 1.100 176 I CB 1.678 39.720 38.000 0.069 0.000 1.238 176 I HN 0.744 nan 8.210 nan 0.000 0.445 177 E N 6.433 126.670 120.200 0.061 0.000 2.313 177 E HA 0.464 4.815 4.350 0.001 0.000 0.276 177 E C -1.144 175.541 176.600 0.141 0.000 1.031 177 E CA -0.305 56.139 56.400 0.072 0.000 0.857 177 E CB 1.837 31.544 29.700 0.013 0.000 1.040 177 E HN 0.386 nan 8.360 nan 0.000 0.408 178 F N 1.638 121.587 119.950 -0.002 0.000 2.615 178 F HA 0.333 4.861 4.527 0.001 0.000 0.312 178 F C -1.428 174.419 175.800 0.078 0.000 1.119 178 F CA -0.430 57.600 58.000 0.050 0.000 0.979 178 F CB 1.871 40.912 39.000 0.068 0.000 1.266 178 F HN 0.549 nan 8.300 nan 0.000 0.444 179 E N 4.789 124.826 120.200 -0.271 0.000 2.381 179 E HA 0.348 4.699 4.350 0.001 0.000 0.286 179 E C -2.298 174.227 176.600 -0.125 0.000 0.960 179 E CA -0.748 55.573 56.400 -0.132 0.000 0.793 179 E CB 1.658 31.284 29.700 -0.124 0.000 1.225 179 E HN 0.601 nan 8.360 nan 0.000 0.420 180 Y N 2.536 122.734 120.300 -0.170 0.000 2.326 180 Y HA 0.614 5.164 4.550 0.001 0.000 0.329 180 Y C -0.940 174.853 175.900 -0.178 0.000 0.973 180 Y CA -0.985 56.947 58.100 -0.279 0.000 1.162 180 Y CB 1.122 39.201 38.460 -0.636 0.000 1.147 180 Y HN 0.652 nan 8.280 nan 0.000 0.456 181 D N 4.656 125.085 120.400 0.049 0.000 4.736 181 D HA -0.138 4.503 4.640 0.001 0.000 0.234 181 D C -2.467 173.782 176.300 -0.084 0.000 1.210 181 D CA 0.506 54.539 54.000 0.055 0.000 1.126 181 D CB 0.316 41.210 40.800 0.156 0.000 0.669 181 D HN 0.428 nan 8.370 nan 0.000 0.319 182 P HA 0.060 nan 4.420 nan 0.000 0.220 182 P C 1.269 178.370 177.300 -0.332 0.000 1.154 182 P CA 0.781 63.659 63.100 -0.370 0.000 0.830 182 P CB -0.187 31.138 31.700 -0.625 0.000 0.803 183 W N -0.208 121.088 121.300 -0.007 0.000 2.961 183 W HA 0.126 4.787 4.660 0.002 0.000 0.240 183 W C 0.472 177.012 176.519 0.036 0.000 1.305 183 W CA 0.262 57.622 57.345 0.024 0.000 1.465 183 W CB -1.529 27.945 29.460 0.024 0.000 1.135 183 W HN 0.016 nan 8.180 nan 0.000 0.688 184 N N 0.598 119.389 118.700 0.152 0.000 2.738 184 N HA -0.258 4.483 4.740 0.001 0.000 0.249 184 N C 0.829 176.423 175.510 0.139 0.000 1.047 184 N CA 1.042 54.133 53.050 0.068 0.000 0.707 184 N CB -1.065 37.360 38.487 -0.104 0.000 0.937 184 N HN 0.260 nan 8.380 nan 0.000 0.545 185 K N -0.584 119.945 120.400 0.215 0.000 2.148 185 K HA -0.051 4.270 4.320 0.001 0.000 0.204 185 K C 1.058 177.852 176.600 0.323 0.000 1.050 185 K CA 1.225 57.652 56.287 0.234 0.000 0.942 185 K CB 0.050 32.668 32.500 0.196 0.000 0.724 185 K HN 0.214 nan 8.250 nan 0.000 0.446 186 L N 0.957 122.385 121.223 0.341 0.000 2.591 186 L HA 0.067 4.408 4.340 0.001 0.000 0.228 186 L C 0.070 177.119 176.870 0.299 0.000 1.133 186 L CA 0.599 55.711 54.840 0.454 0.000 0.880 186 L CB -0.406 42.000 42.059 0.579 0.000 1.033 186 L HN 0.017 nan 8.230 nan 0.000 0.450 187 K N 0.130 120.603 120.400 0.122 0.000 3.156 187 K HA -0.269 4.052 4.320 0.001 0.000 0.266 187 K C 0.727 177.252 176.600 -0.125 0.000 0.966 187 K CA 0.466 56.677 56.287 -0.127 0.000 0.719 187 K CB -1.890 30.362 32.500 -0.414 0.000 1.333 187 K HN 0.518 nan 8.250 nan 0.000 0.468 188 H N -1.143 117.907 119.070 -0.034 0.000 2.548 188 H HA 0.011 4.568 4.556 0.001 0.000 0.268 188 H C 0.870 176.140 175.328 -0.097 0.000 0.975 188 H CA 0.985 57.035 56.048 0.004 0.000 1.195 188 H CB 0.839 30.682 29.762 0.136 0.000 1.397 188 H HN 0.282 nan 8.280 nan 0.000 0.572 189 T N -0.088 114.386 114.554 -0.133 0.000 2.906 189 T HA 0.224 4.575 4.350 0.001 0.000 0.295 189 T C -1.636 172.816 174.700 -0.414 0.000 1.075 189 T CA -0.838 61.097 62.100 -0.275 0.000 1.005 189 T CB 2.398 71.045 68.868 -0.368 0.000 1.136 189 T HN 0.025 nan 8.240 nan 0.000 0.498 190 D N 1.667 121.870 120.400 -0.329 0.000 2.481 190 D HA 0.321 4.962 4.640 0.001 0.000 0.246 190 D C -1.068 175.117 176.300 -0.192 0.000 1.109 190 D CA -0.262 53.568 54.000 -0.282 0.000 0.845 190 D CB 0.523 41.246 40.800 -0.129 0.000 1.160 190 D HN 0.501 nan 8.370 nan 0.000 0.534 191 Y N 2.192 122.391 120.300 -0.168 0.000 2.465 191 Y HA 0.108 4.659 4.550 0.001 0.000 0.331 191 Y C 0.620 176.645 175.900 0.209 0.000 1.102 191 Y CA -1.051 56.929 58.100 -0.200 0.000 1.358 191 Y CB 0.737 38.885 38.460 -0.521 0.000 1.213 191 Y HN 0.433 nan 8.280 nan 0.000 0.525 192 W N 7.138 128.734 121.300 0.492 0.000 2.170 192 W HA 0.346 5.007 4.660 0.002 0.000 0.336 192 W C -0.946 176.004 176.519 0.718 0.000 1.283 192 W CA -0.427 57.238 57.345 0.534 0.000 1.224 192 W CB 0.364 30.102 29.460 0.463 0.000 1.132 192 W HN 0.557 nan 8.180 nan 0.000 0.571 193 Y N 0.880 121.251 120.300 0.118 0.000 2.818 193 Y HA 0.368 4.919 4.550 0.001 0.000 0.341 193 Y C -0.099 175.624 175.900 -0.294 0.000 1.283 193 Y CA -1.032 57.155 58.100 0.145 0.000 1.075 193 Y CB 1.042 39.638 38.460 0.227 0.000 1.370 193 Y HN 0.445 nan 8.280 nan 0.000 0.448 194 E N -0.696 119.419 120.200 -0.141 0.000 2.444 194 E HA 0.061 4.412 4.350 0.001 0.000 0.203 194 E C 0.816 177.303 176.600 -0.189 0.000 0.847 194 E CA 0.350 56.597 56.400 -0.254 0.000 1.142 194 E CB 0.470 30.161 29.700 -0.015 0.000 1.125 194 E HN 0.583 nan 8.360 nan 0.000 0.521 195 Q N -0.272 119.577 119.800 0.082 0.000 2.534 195 Q HA 0.174 4.515 4.340 0.001 0.000 0.252 195 Q C -0.330 175.821 176.000 0.253 0.000 0.850 195 Q CA 0.694 56.575 55.803 0.129 0.000 0.974 195 Q CB 1.504 30.303 28.738 0.100 0.000 1.205 195 Q HN 0.063 nan 8.270 nan 0.000 0.593 196 D N -0.614 120.009 120.400 0.372 0.000 2.198 196 D HA 0.036 4.677 4.640 0.001 0.000 0.147 196 D C -0.294 176.132 176.300 0.210 0.000 1.149 196 D CA 0.141 54.284 54.000 0.239 0.000 1.107 196 D CB 0.519 41.408 40.800 0.148 0.000 2.198 196 D HN -0.164 nan 8.370 nan 0.000 0.584 197 S N 1.520 117.282 115.700 0.104 0.000 2.400 197 S HA -0.136 4.335 4.470 0.001 0.000 0.232 197 S C 2.031 176.747 174.600 0.192 0.000 1.025 197 S CA 1.484 59.782 58.200 0.165 0.000 0.993 197 S CB 0.110 63.303 63.200 -0.012 0.000 0.808 197 S HN 0.637 nan 8.310 nan 0.000 0.478 198 A N 1.273 124.164 122.820 0.118 0.000 1.902 198 A HA -0.062 4.258 4.320 0.001 0.000 0.217 198 A C 2.012 179.657 177.584 0.102 0.000 1.181 198 A CA 1.302 53.404 52.037 0.108 0.000 0.623 198 A CB -0.322 18.738 19.000 0.101 0.000 0.818 198 A HN 0.358 nan 8.150 nan 0.000 0.443 199 K N -0.839 119.621 120.400 0.100 0.000 2.459 199 K HA 0.025 4.346 4.320 0.001 0.000 0.193 199 K C 1.300 177.936 176.600 0.060 0.000 1.030 199 K CA 0.672 57.003 56.287 0.073 0.000 1.026 199 K CB 0.058 32.598 32.500 0.067 0.000 0.809 199 K HN 0.593 nan 8.250 nan 0.000 0.504 200 E N -1.247 119.012 120.200 0.098 0.000 2.372 200 E HA 0.008 4.359 4.350 0.001 0.000 0.201 200 E C -0.451 176.054 176.600 -0.158 0.000 0.938 200 E CA 0.104 56.521 56.400 0.029 0.000 0.944 200 E CB 0.434 30.225 29.700 0.151 0.000 0.937 200 E HN 0.081 nan 8.360 nan 0.000 0.495 201 W N 1.667 122.905 121.300 -0.103 0.000 2.647 201 W HA 0.366 5.027 4.660 0.001 0.000 0.353 201 W C -2.273 174.143 176.519 -0.172 0.000 1.080 201 W CA -1.991 55.236 57.345 -0.197 0.000 1.208 201 W CB 0.351 29.555 29.460 -0.427 0.000 1.396 201 W HN -0.184 nan 8.180 nan 0.000 0.573 202 P HA 0.166 nan 4.420 nan 0.000 0.303 202 P C -0.992 176.274 177.300 -0.058 0.000 1.370 202 P CA -0.657 62.437 63.100 -0.010 0.000 0.854 202 P CB 1.070 32.750 31.700 -0.033 0.000 0.946 203 Q N 1.353 121.099 119.800 -0.089 0.000 2.687 203 Q HA -0.033 4.308 4.340 0.001 0.000 0.341 203 Q C 0.722 176.593 176.000 -0.214 0.000 1.074 203 Q CA 0.776 56.461 55.803 -0.198 0.000 1.115 203 Q CB 0.070 28.711 28.738 -0.162 0.000 0.996 203 Q HN 0.534 nan 8.270 nan 0.000 0.397 204 S N 2.280 117.803 115.700 -0.296 0.000 2.559 204 S HA -0.095 4.375 4.470 0.001 0.000 0.282 204 S C 1.247 175.709 174.600 -0.230 0.000 1.336 204 S CA -0.020 58.024 58.200 -0.261 0.000 1.037 204 S CB 0.810 63.810 63.200 -0.334 0.000 0.853 204 S HN 0.731 nan 8.310 nan 0.000 0.523 205 K N 2.278 122.571 120.400 -0.179 0.000 2.044 205 K HA -0.172 4.149 4.320 0.001 0.000 0.210 205 K C 0.700 177.200 176.600 -0.167 0.000 1.049 205 K CA 1.764 57.967 56.287 -0.140 0.000 0.927 205 K CB -0.442 31.985 32.500 -0.120 0.000 0.713 205 K HN 0.688 nan 8.250 nan 0.000 0.443 206 N N 0.792 119.325 118.700 -0.279 0.000 2.523 206 N HA -0.053 4.687 4.740 0.001 0.000 0.208 206 N C 0.782 176.141 175.510 -0.253 0.000 1.313 206 N CA 0.186 53.025 53.050 -0.352 0.000 0.853 206 N CB -0.653 37.375 38.487 -0.765 0.000 1.090 206 N HN 0.224 nan 8.380 nan 0.000 0.463 207 C N -0.090 119.091 119.300 -0.198 0.000 2.485 207 C HA 0.073 4.534 4.460 0.001 0.000 0.277 207 C C 2.182 177.302 174.990 0.218 0.000 1.376 207 C CA 0.035 58.930 59.018 -0.204 0.000 1.759 207 C CB -0.277 27.168 27.740 -0.491 0.000 1.970 207 C HN 0.508 nan 8.230 nan 0.000 0.509 208 E N -0.784 119.541 120.200 0.208 0.000 2.347 208 E HA -0.116 4.235 4.350 0.001 0.000 0.196 208 E C 0.331 177.081 176.600 0.249 0.000 1.008 208 E CA 0.844 57.391 56.400 0.245 0.000 0.852 208 E CB 0.018 29.838 29.700 0.199 0.000 0.783 208 E HN 0.727 nan 8.360 nan 0.000 0.505 209 Y N 0.645 121.019 120.300 0.123 0.000 2.645 209 Y HA 0.246 4.797 4.550 0.002 0.000 0.307 209 Y C 0.421 176.454 175.900 0.222 0.000 1.151 209 Y CA 0.168 58.367 58.100 0.165 0.000 1.291 209 Y CB 0.359 38.946 38.460 0.211 0.000 1.135 209 Y HN -0.097 nan 8.280 nan 0.000 0.523 210 E N -1.265 119.159 120.200 0.374 0.000 2.408 210 E HA 0.209 4.560 4.350 0.001 0.000 0.266 210 E C -1.292 175.431 176.600 0.206 0.000 1.025 210 E CA -0.833 55.779 56.400 0.353 0.000 0.881 210 E CB 1.529 31.536 29.700 0.512 0.000 1.660 210 E HN 0.007 nan 8.360 nan 0.000 0.458 211 D N 1.149 121.532 120.400 -0.027 0.000 2.437 211 D HA 0.322 4.963 4.640 0.001 0.000 0.259 211 D C -2.309 173.467 176.300 -0.873 0.000 1.118 211 D CA -1.026 52.799 54.000 -0.291 0.000 1.017 211 D CB 0.660 41.344 40.800 -0.194 0.000 1.120 211 D HN 0.049 nan 8.370 nan 0.000 0.541 212 P HA 0.106 nan 4.420 nan 0.000 0.274 212 P C -2.184 174.703 177.300 -0.688 0.000 1.256 212 P CA -0.971 61.569 63.100 -0.934 0.000 0.795 212 P CB 0.355 31.779 31.700 -0.458 0.000 1.038 213 P HA -0.138 nan 4.420 nan 0.000 0.210 213 P C 0.005 177.221 177.300 -0.140 0.000 1.191 213 P CA 0.847 63.844 63.100 -0.173 0.000 0.917 213 P CB -0.282 31.407 31.700 -0.019 0.000 0.778 214 N N -0.315 118.315 118.700 -0.117 0.000 2.467 214 N HA -0.211 4.530 4.740 0.001 0.000 0.294 214 N C 0.175 175.651 175.510 -0.056 0.000 1.361 214 N CA 0.559 53.555 53.050 -0.089 0.000 0.665 214 N CB -0.094 38.319 38.487 -0.123 0.000 0.939 214 N HN 0.301 nan 8.380 nan 0.000 0.520 215 E N 2.571 122.754 120.200 -0.029 0.000 2.820 215 E HA 0.336 4.686 4.350 0.001 0.000 0.210 215 E C 1.074 177.676 176.600 0.003 0.000 1.005 215 E CA 0.704 57.094 56.400 -0.017 0.000 1.678 215 E CB 0.146 29.834 29.700 -0.020 0.000 2.013 215 E HN 0.710 nan 8.360 nan 0.000 1.011 216 G N 0.473 109.278 108.800 0.008 0.000 1.819 216 G HA2 -0.140 3.821 3.960 0.001 0.000 0.217 216 G HA3 -0.140 3.821 3.960 0.001 0.000 0.217 216 G C -1.238 173.667 174.900 0.008 0.000 1.982 216 G CA -0.186 44.915 45.100 0.002 0.000 1.468 216 G HN 0.175 nan 8.290 nan 0.000 0.474 217 D N 4.081 124.482 120.400 0.002 0.000 2.345 217 D HA 0.502 5.142 4.640 0.001 0.000 0.247 217 D C -1.867 174.451 176.300 0.029 0.000 1.108 217 D CA -0.598 53.404 54.000 0.002 0.000 0.894 217 D CB 0.641 41.427 40.800 -0.023 0.000 1.203 217 D HN 0.330 nan 8.370 nan 0.000 0.430 218 P HA -0.030 nan 4.420 nan 0.000 0.261 218 P C 0.087 177.441 177.300 0.089 0.000 1.183 218 P CA -0.380 62.771 63.100 0.085 0.000 0.761 218 P CB 0.078 31.829 31.700 0.085 0.000 0.785 219 F N 2.991 122.950 119.950 0.016 0.000 2.594 219 F HA -0.114 4.414 4.527 0.001 0.000 0.384 219 F C 0.586 176.349 175.800 -0.062 0.000 1.060 219 F CA 0.253 58.256 58.000 0.006 0.000 1.278 219 F CB 0.051 39.080 39.000 0.048 0.000 0.977 219 F HN 0.283 nan 8.300 nan 0.000 0.576 220 D N 5.932 125.813 120.400 -0.865 0.000 2.380 220 D HA 0.037 4.677 4.640 0.001 0.000 0.230 220 D C 0.374 175.869 176.300 -1.342 0.000 1.154 220 D CA -0.223 53.199 54.000 -0.963 0.000 0.859 220 D CB 0.157 40.648 40.800 -0.516 0.000 1.045 220 D HN 0.558 nan 8.370 nan 0.000 0.495 221 Y N 2.723 122.552 120.300 -0.785 0.000 2.337 221 Y HA 0.117 4.668 4.550 0.001 0.000 0.293 221 Y C 2.006 177.753 175.900 -0.255 0.000 1.123 221 Y CA 0.114 57.901 58.100 -0.521 0.000 1.201 221 Y CB -0.187 38.156 38.460 -0.195 0.000 1.011 221 Y HN 0.104 nan 8.280 nan 0.000 0.545 222 K N 1.603 121.891 120.400 -0.187 0.000 2.155 222 K HA 0.120 4.441 4.320 0.001 0.000 0.203 222 K C 1.003 177.559 176.600 -0.073 0.000 1.052 222 K CA 0.741 56.990 56.287 -0.063 0.000 0.948 222 K CB -0.680 31.773 32.500 -0.078 0.000 0.728 222 K HN 0.328 nan 8.250 nan 0.000 0.448 223 A N 2.686 125.421 122.820 -0.142 0.000 2.580 223 A HA -0.080 4.241 4.320 0.001 0.000 0.244 223 A C 0.144 177.734 177.584 0.011 0.000 1.045 223 A CA 0.659 52.651 52.037 -0.075 0.000 0.761 223 A CB -0.056 18.882 19.000 -0.104 0.000 0.962 223 A HN 0.264 nan 8.150 nan 0.000 0.512 224 Q N 0.720 120.536 119.800 0.026 0.000 2.297 224 Q HA 0.571 4.912 4.340 0.001 0.000 0.269 224 Q C 0.116 176.131 176.000 0.025 0.000 1.051 224 Q CA -0.665 55.173 55.803 0.058 0.000 0.869 224 Q CB 1.987 30.753 28.738 0.046 0.000 1.346 224 Q HN 0.935 nan 8.270 nan 0.000 0.457 225 A N 2.178 124.994 122.820 -0.007 0.000 2.729 225 A HA 0.036 4.357 4.320 0.001 0.000 0.291 225 A C -0.629 176.875 177.584 -0.134 0.000 1.574 225 A CA 0.574 52.483 52.037 -0.214 0.000 1.194 225 A CB -0.882 17.926 19.000 -0.320 0.000 1.047 225 A HN 0.529 nan 8.150 nan 0.000 0.578 226 D N 1.372 121.654 120.400 -0.195 0.000 2.788 226 D HA 0.542 5.183 4.640 0.001 0.000 0.247 226 D C -0.719 175.452 176.300 -0.215 0.000 1.236 226 D CA 0.405 54.358 54.000 -0.077 0.000 0.898 226 D CB 0.760 41.559 40.800 -0.000 0.000 1.401 226 D HN 0.397 nan 8.370 nan 0.000 0.549 227 T N 1.947 116.396 114.554 -0.175 0.000 0.556 227 T HA 0.027 4.378 4.350 0.001 0.000 0.772 227 T C -1.281 173.022 174.700 -0.662 0.000 0.992 227 T CA -0.458 61.511 62.100 -0.218 0.000 4.069 227 T CB -1.236 67.536 68.868 -0.160 0.000 2.298 227 T HN 0.298 nan 8.240 nan 0.000 0.397 228 F N 1.769 121.528 119.950 -0.318 0.000 2.601 228 F HA 0.695 5.222 4.527 0.001 0.000 0.309 228 F C -0.687 174.771 175.800 -0.570 0.000 1.089 228 F CA -1.061 56.726 58.000 -0.355 0.000 0.940 228 F CB 1.490 40.277 39.000 -0.354 0.000 1.273 228 F HN 0.530 nan 8.300 nan 0.000 0.450 229 Y N 2.830 123.004 120.300 -0.210 0.000 2.326 229 Y HA 0.742 5.293 4.550 0.001 0.000 0.331 229 Y C -0.159 175.531 175.900 -0.349 0.000 0.962 229 Y CA -0.952 56.990 58.100 -0.263 0.000 1.167 229 Y CB 1.455 39.772 38.460 -0.237 0.000 1.148 229 Y HN 0.414 nan 8.280 nan 0.000 0.463 230 M N 1.774 121.114 119.600 -0.434 0.000 2.745 230 M HA 0.518 4.999 4.480 0.001 0.000 0.290 230 M C -1.138 174.833 176.300 -0.549 0.000 1.262 230 M CA -0.961 54.034 55.300 -0.508 0.000 0.795 230 M CB 3.004 35.205 32.600 -0.665 0.000 1.758 230 M HN 0.631 nan 8.290 nan 0.000 0.461 231 N N 0.143 118.647 118.700 -0.327 0.000 3.507 231 N HA 0.310 5.051 4.740 0.001 0.000 0.212 231 N C -2.295 173.203 175.510 -0.021 0.000 1.340 231 N CA -0.249 52.723 53.050 -0.129 0.000 0.844 231 N CB 1.135 39.574 38.487 -0.081 0.000 1.647 231 N HN 0.382 nan 8.380 nan 0.000 0.694 232 V N 1.974 121.923 119.914 0.059 0.000 2.567 232 V HA 0.449 4.569 4.120 0.001 0.000 0.289 232 V C 0.112 176.261 176.094 0.092 0.000 1.049 232 V CA -0.202 62.164 62.300 0.109 0.000 0.969 232 V CB 1.616 33.563 31.823 0.207 0.000 0.995 232 V HN 0.550 nan 8.190 nan 0.000 0.471 233 E N 2.278 122.521 120.200 0.072 0.000 2.241 233 E HA 0.398 4.749 4.350 0.001 0.000 0.263 233 E C -0.616 176.017 176.600 0.055 0.000 0.882 233 E CA -0.393 56.041 56.400 0.057 0.000 0.769 233 E CB 1.894 31.620 29.700 0.043 0.000 1.185 233 E HN 0.822 nan 8.360 nan 0.000 0.415 234 S N 1.629 117.360 115.700 0.052 0.000 2.592 234 S HA 0.136 4.606 4.470 0.001 0.000 0.271 234 S C 1.006 175.631 174.600 0.040 0.000 1.326 234 S CA -0.758 57.471 58.200 0.048 0.000 1.024 234 S CB 1.606 64.833 63.200 0.045 0.000 0.921 234 S HN 0.345 nan 8.310 nan 0.000 0.527 235 V N 1.717 121.655 119.914 0.040 0.000 3.354 235 V HA 0.361 4.482 4.120 0.001 0.000 0.258 235 V C 1.865 177.977 176.094 0.030 0.000 1.159 235 V CA 1.131 63.451 62.300 0.033 0.000 1.125 235 V CB -0.973 30.869 31.823 0.032 0.000 0.774 235 V HN 1.241 nan 8.190 nan 0.000 0.464 236 G N 0.259 109.079 108.800 0.035 0.000 3.638 236 G HA2 -0.269 3.692 3.960 0.001 0.000 0.196 236 G HA3 -0.269 3.692 3.960 0.001 0.000 0.196 236 G C 1.261 176.184 174.900 0.039 0.000 1.315 236 G CA 0.733 45.853 45.100 0.033 0.000 0.944 236 G HN 0.488 nan 8.290 nan 0.000 0.434 237 S N 0.600 116.325 115.700 0.043 0.000 2.381 237 S HA 0.002 4.473 4.470 0.001 0.000 0.230 237 S C 1.118 175.748 174.600 0.049 0.000 1.052 237 S CA 1.512 59.742 58.200 0.050 0.000 1.068 237 S CB -0.247 62.988 63.200 0.058 0.000 0.918 237 S HN 0.700 nan 8.310 nan 0.000 0.448 238 I N 2.530 123.128 120.570 0.047 0.000 2.404 238 I HA 0.409 4.580 4.170 0.001 0.000 0.293 238 I C -2.687 173.453 176.117 0.038 0.000 0.992 238 I CA -2.959 58.365 61.300 0.041 0.000 1.149 238 I CB 1.791 39.817 38.000 0.042 0.000 1.315 238 I HN -0.071 nan 8.210 nan 0.000 0.446 239 P HA -0.092 nan 4.420 nan 0.000 0.261 239 P C 1.153 178.473 177.300 0.034 0.000 1.165 239 P CA 0.032 63.150 63.100 0.030 0.000 0.759 239 P CB 0.333 32.047 31.700 0.023 0.000 0.772 240 V N 3.202 123.140 119.914 0.039 0.000 2.226 240 V HA -0.387 3.733 4.120 0.001 0.000 0.254 240 V C 1.991 178.111 176.094 0.044 0.000 1.065 240 V CA 2.496 64.826 62.300 0.050 0.000 1.039 240 V CB -1.706 30.151 31.823 0.056 0.000 0.653 240 V HN 0.654 nan 8.190 nan 0.000 0.450 241 D N -0.913 119.504 120.400 0.028 0.000 2.190 241 D HA -0.292 4.349 4.640 0.001 0.000 0.200 241 D C 2.021 178.320 176.300 -0.002 0.000 0.992 241 D CA 1.886 55.889 54.000 0.006 0.000 0.854 241 D CB -0.297 40.502 40.800 -0.001 0.000 0.936 241 D HN 0.544 nan 8.370 nan 0.000 0.462 242 Q N 0.378 120.184 119.800 0.010 0.000 2.187 242 Q HA -0.001 4.339 4.340 0.001 0.000 0.199 242 Q C 2.722 178.730 176.000 0.014 0.000 0.957 242 Q CA 0.303 56.110 55.803 0.007 0.000 0.857 242 Q CB -0.073 28.672 28.738 0.012 0.000 0.929 242 Q HN 0.311 nan 8.270 nan 0.000 0.453 243 V N 1.205 121.137 119.914 0.029 0.000 2.287 243 V HA -0.247 3.874 4.120 0.001 0.000 0.248 243 V C 2.581 178.698 176.094 0.039 0.000 1.053 243 V CA 1.907 64.231 62.300 0.041 0.000 1.027 243 V CB -1.273 30.585 31.823 0.058 0.000 0.646 243 V HN 0.310 nan 8.190 nan 0.000 0.447 244 V N -0.962 118.973 119.914 0.035 0.000 2.223 244 V HA -0.218 3.903 4.120 0.001 0.000 0.244 244 V C 2.225 178.314 176.094 -0.008 0.000 1.045 244 V CA 2.314 64.624 62.300 0.017 0.000 1.000 244 V CB -1.160 30.640 31.823 -0.038 0.000 0.635 244 V HN 0.248 nan 8.190 nan 0.000 0.445 245 V N 0.990 120.888 119.914 -0.026 0.000 2.277 245 V HA -0.357 3.763 4.120 0.001 0.000 0.253 245 V C 3.026 179.113 176.094 -0.013 0.000 1.067 245 V CA 3.095 65.379 62.300 -0.027 0.000 1.047 245 V CB -1.057 30.751 31.823 -0.025 0.000 0.649 245 V HN 0.592 nan 8.190 nan 0.000 0.447 246 R N -0.476 120.023 120.500 -0.001 0.000 2.127 246 R HA 0.072 4.413 4.340 0.001 0.000 0.217 246 R C 2.474 178.778 176.300 0.008 0.000 1.074 246 R CA 0.884 56.986 56.100 0.003 0.000 0.991 246 R CB -0.658 29.648 30.300 0.009 0.000 0.895 246 R HN 0.582 nan 8.270 nan 0.000 0.450 247 G N 1.851 110.660 108.800 0.014 0.000 2.480 247 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 247 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 247 G C 1.416 176.321 174.900 0.009 0.000 1.200 247 G CA 0.906 46.017 45.100 0.019 0.000 0.782 247 G HN 0.138 nan 8.290 nan 0.000 0.554 248 I N 0.981 121.552 120.570 0.002 0.000 2.208 248 I HA -0.178 3.993 4.170 0.001 0.000 0.245 248 I C 2.404 178.516 176.117 -0.008 0.000 1.097 248 I CA 1.753 63.049 61.300 -0.006 0.000 1.363 248 I CB -0.273 37.715 38.000 -0.019 0.000 1.051 248 I HN 0.210 nan 8.210 nan 0.000 0.413 249 D N 0.332 120.727 120.400 -0.008 0.000 2.117 249 D HA -0.158 4.483 4.640 0.001 0.000 0.198 249 D C 2.062 178.359 176.300 -0.004 0.000 0.982 249 D CA 1.771 55.767 54.000 -0.007 0.000 0.828 249 D CB 0.078 40.873 40.800 -0.008 0.000 0.967 249 D HN 0.233 nan 8.370 nan 0.000 0.464 250 T N 0.632 115.186 114.554 0.000 0.000 2.821 250 T HA -0.126 4.225 4.350 0.001 0.000 0.267 250 T C 1.764 176.464 174.700 0.000 0.000 1.046 250 T CA 0.521 62.622 62.100 0.003 0.000 1.139 250 T CB -0.297 68.576 68.868 0.007 0.000 0.871 250 T HN 0.063 nan 8.240 nan 0.000 0.454 251 L N 1.634 122.857 121.223 -0.001 0.000 1.956 251 L HA -0.151 4.190 4.340 0.001 0.000 0.216 251 L C 2.667 179.534 176.870 -0.005 0.000 1.073 251 L CA 1.918 56.755 54.840 -0.004 0.000 0.762 251 L CB -1.341 40.715 42.059 -0.006 0.000 0.889 251 L HN 0.296 nan 8.230 nan 0.000 0.433 252 Q N -0.806 118.990 119.800 -0.006 0.000 2.152 252 Q HA -0.273 4.067 4.340 0.001 0.000 0.206 252 Q C 2.143 178.140 176.000 -0.005 0.000 0.985 252 Q CA 2.139 57.938 55.803 -0.007 0.000 0.863 252 Q CB -0.025 28.709 28.738 -0.008 0.000 0.904 252 Q HN 0.523 nan 8.270 nan 0.000 0.422 253 K N -0.011 120.387 120.400 -0.004 0.000 2.155 253 K HA -0.126 4.195 4.320 0.001 0.000 0.203 253 K C 1.749 178.348 176.600 -0.001 0.000 1.052 253 K CA 1.481 57.767 56.287 -0.002 0.000 0.948 253 K CB 0.147 32.646 32.500 -0.001 0.000 0.728 253 K HN 0.195 nan 8.250 nan 0.000 0.448 254 K N -0.418 119.982 120.400 -0.001 0.000 2.374 254 K HA 0.104 4.425 4.320 0.001 0.000 0.196 254 K C 1.280 177.878 176.600 -0.003 0.000 1.023 254 K CA 0.212 56.498 56.287 -0.002 0.000 1.103 254 K CB 0.506 33.005 32.500 -0.002 0.000 0.848 254 K HN -0.196 nan 8.250 nan 0.000 0.528 255 V N 0.748 120.660 119.914 -0.004 0.000 2.725 255 V HA 0.035 4.156 4.120 0.001 0.000 0.247 255 V C 2.345 178.437 176.094 -0.003 0.000 1.058 255 V CA 1.522 63.819 62.300 -0.004 0.000 1.080 255 V CB 0.002 31.822 31.823 -0.005 0.000 0.713 255 V HN 0.508 nan 8.190 nan 0.000 0.465 256 A N 0.700 123.518 122.820 -0.003 0.000 1.969 256 A HA -0.171 4.150 4.320 0.001 0.000 0.218 256 A C 2.531 180.115 177.584 -0.001 0.000 1.169 256 A CA 1.950 53.986 52.037 -0.002 0.000 0.635 256 A CB -0.611 18.388 19.000 -0.002 0.000 0.810 256 A HN 0.645 nan 8.150 nan 0.000 0.445 257 S N -0.300 115.399 115.700 -0.001 0.000 2.402 257 S HA -0.101 4.370 4.470 0.001 0.000 0.229 257 S C 1.857 176.456 174.600 -0.001 0.000 1.021 257 S CA 1.233 59.433 58.200 0.000 0.000 0.974 257 S CB -0.588 62.612 63.200 0.001 0.000 0.800 257 S HN 0.411 nan 8.310 nan 0.000 0.484 258 I N 0.692 121.261 120.570 -0.002 0.000 2.113 258 I HA -0.128 4.042 4.170 0.001 0.000 0.238 258 I C 2.482 178.598 176.117 -0.001 0.000 1.070 258 I CA 1.118 62.417 61.300 -0.002 0.000 1.332 258 I CB -0.341 37.657 38.000 -0.003 0.000 1.044 258 I HN 0.285 nan 8.210 nan 0.000 0.402 259 L N 0.114 121.336 121.223 -0.001 0.000 1.978 259 L HA -0.295 4.046 4.340 0.001 0.000 0.218 259 L C 2.364 179.234 176.870 -0.000 0.000 1.075 259 L CA 2.026 56.866 54.840 -0.001 0.000 0.767 259 L CB -0.807 41.251 42.059 -0.001 0.000 0.890 259 L HN 0.243 nan 8.230 nan 0.000 0.434 260 L N -0.420 120.803 121.223 -0.000 0.000 1.990 260 L HA -0.220 4.121 4.340 0.001 0.000 0.213 260 L C 2.436 179.307 176.870 0.001 0.000 1.072 260 L CA 2.269 57.109 54.840 0.001 0.000 0.755 260 L CB -0.900 41.160 42.059 0.001 0.000 0.889 260 L HN 0.310 nan 8.230 nan 0.000 0.432 261 A N -0.973 121.847 122.820 0.000 0.000 2.131 261 A HA -0.159 4.162 4.320 0.001 0.000 0.220 261 A C 2.232 179.816 177.584 0.000 0.000 1.158 261 A CA 1.743 53.780 52.037 0.000 0.000 0.665 261 A CB -0.900 18.100 19.000 -0.001 0.000 0.795 261 A HN 0.567 nan 8.150 nan 0.000 0.460 262 L N -1.114 120.109 121.223 -0.000 0.000 2.179 262 L HA -0.100 4.241 4.340 0.001 0.000 0.208 262 L C 2.603 179.474 176.870 0.001 0.000 1.096 262 L CA 1.523 56.363 54.840 0.000 0.000 0.779 262 L CB -0.592 41.467 42.059 -0.000 0.000 0.922 262 L HN 0.359 nan 8.230 nan 0.000 0.443 263 T N -1.168 113.387 114.554 0.001 0.000 2.821 263 T HA -0.199 4.152 4.350 0.001 0.000 0.267 263 T C 1.788 176.489 174.700 0.001 0.000 1.046 263 T CA 1.114 63.215 62.100 0.001 0.000 1.139 263 T CB -0.035 68.834 68.868 0.001 0.000 0.871 263 T HN 0.247 nan 8.240 nan 0.000 0.454 264 Q N 1.299 121.100 119.800 0.002 0.000 1.969 264 Q HA 0.086 4.427 4.340 0.001 0.000 0.198 264 Q C 2.395 178.396 176.000 0.002 0.000 0.978 264 Q CA 1.275 57.079 55.803 0.002 0.000 0.830 264 Q CB -0.520 28.219 28.738 0.002 0.000 0.896 264 Q HN 0.715 nan 8.270 nan 0.000 0.431 265 M N -0.449 119.151 119.600 0.001 0.000 2.530 265 M HA -0.103 4.378 4.480 0.001 0.000 0.261 265 M C 0.687 176.987 176.300 0.001 0.000 1.067 265 M CA 1.773 57.074 55.300 0.001 0.000 1.071 265 M CB -0.208 32.393 32.600 0.000 0.000 1.405 265 M HN -0.033 nan 8.290 nan 0.000 0.478 266 D N 0.536 120.937 120.400 0.001 0.000 2.264 266 D HA -0.165 4.476 4.640 0.001 0.000 0.208 266 D C 2.046 178.346 176.300 0.001 0.000 0.966 266 D CA 0.964 54.964 54.000 0.001 0.000 0.864 266 D CB 0.018 40.818 40.800 0.001 0.000 0.933 266 D HN 0.580 nan 8.370 nan 0.000 0.499 267 Q N 0.422 120.222 119.800 0.001 0.000 2.029 267 Q HA -0.094 4.247 4.340 0.001 0.000 0.209 267 Q C -0.229 175.772 176.000 0.001 0.000 0.999 267 Q CA 1.676 57.480 55.803 0.002 0.000 0.857 267 Q CB 0.125 28.864 28.738 0.002 0.000 0.926 267 Q HN 0.147 nan 8.270 nan 0.000 0.415 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683