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 1j2r_1_D DATA FIRST_RESID 12 DATA SEQUENCE MLELNAKTTA LVVIDLQEGI LPFAGGPHTA DEVVNRAGKL AAKFRASGQP DATA SEQUENCE VFLVRVGWSA DYAEALKQPV DAPSPAKVLP ENWWQHPAAL GTTDSDIEII DATA SEQUENCE KRQWGAFYGT DLELQLRRRG IDTIVLCGIS TNIGVESTAR NAWELGFNLV DATA SEQUENCE IAEDACSAAS AEQHNNSINH IYPRIARVRS VEEILNAL 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.306 176.300 0.011 0.000 1.140 12 M CA 0.000 55.305 55.300 0.008 0.000 0.988 12 M CB 0.000 32.603 32.600 0.006 0.000 1.302 13 L N 5.086 126.315 121.223 0.011 0.000 2.455 13 L HA 0.265 4.605 4.340 0.000 0.000 0.272 13 L C -0.422 176.457 176.870 0.014 0.000 1.174 13 L CA 1.103 55.952 54.840 0.015 0.000 0.869 13 L CB 0.401 42.469 42.059 0.015 0.000 1.130 13 L HN 0.474 nan 8.230 nan 0.000 0.474 14 E N 6.976 127.188 120.200 0.021 0.000 2.113 14 E HA 0.458 4.808 4.350 0.000 0.000 0.273 14 E C -1.074 175.542 176.600 0.027 0.000 0.924 14 E CA -0.188 56.224 56.400 0.020 0.000 0.764 14 E CB 1.542 31.256 29.700 0.022 0.000 1.104 14 E HN 0.604 nan 8.360 nan 0.000 0.406 15 L N 2.559 123.793 121.223 0.019 0.000 2.401 15 L HA 0.382 4.722 4.340 0.000 0.000 0.266 15 L C 0.030 176.908 176.870 0.013 0.000 0.991 15 L CA -1.062 53.794 54.840 0.026 0.000 0.818 15 L CB 2.007 44.078 42.059 0.021 0.000 1.321 15 L HN 0.246 nan 8.230 nan 0.000 0.413 16 N N 1.554 120.271 118.700 0.028 0.000 2.500 16 N HA 0.274 5.014 4.740 0.000 0.000 0.236 16 N C 0.592 176.111 175.510 0.015 0.000 1.022 16 N CA 0.050 53.112 53.050 0.020 0.000 0.935 16 N CB 1.816 40.324 38.487 0.036 0.000 1.147 16 N HN 0.765 nan 8.380 nan 0.000 0.512 17 A N 4.761 127.563 122.820 -0.030 0.000 1.948 17 A HA -0.158 4.163 4.320 0.000 0.000 0.220 17 A C 1.811 179.389 177.584 -0.011 0.000 1.177 17 A CA 1.307 53.297 52.037 -0.078 0.000 0.636 17 A CB -0.197 18.712 19.000 -0.151 0.000 0.815 17 A HN 0.611 nan 8.150 nan 0.000 0.449 18 K N -0.145 120.260 120.400 0.009 0.000 2.504 18 K HA -0.031 4.289 4.320 0.000 0.000 0.195 18 K C 1.149 177.790 176.600 0.069 0.000 1.036 18 K CA 1.389 57.696 56.287 0.034 0.000 0.984 18 K CB -0.461 32.051 32.500 0.020 0.000 0.788 18 K HN 0.718 nan 8.250 nan 0.000 0.488 19 T N -2.400 112.205 114.554 0.084 0.000 3.228 19 T HA 0.199 4.549 4.350 0.000 0.000 0.278 19 T C 0.239 175.031 174.700 0.154 0.000 1.014 19 T CA -0.555 61.614 62.100 0.114 0.000 0.904 19 T CB 0.195 69.123 68.868 0.100 0.000 1.110 19 T HN -0.220 nan 8.240 nan 0.000 0.541 20 T N 2.159 116.823 114.554 0.184 0.000 2.856 20 T HA 0.803 5.154 4.350 0.000 0.000 0.283 20 T C -0.469 174.465 174.700 0.391 0.000 1.008 20 T CA -0.613 61.651 62.100 0.273 0.000 0.997 20 T CB 1.720 70.761 68.868 0.289 0.000 0.992 20 T HN 0.520 nan 8.240 nan 0.000 0.454 21 A N 2.067 125.050 122.820 0.273 0.000 2.423 21 A HA 0.862 5.182 4.320 0.000 0.000 0.304 21 A C -1.318 176.084 177.584 -0.303 0.000 1.104 21 A CA -0.736 51.362 52.037 0.103 0.000 0.757 21 A CB 1.224 20.373 19.000 0.249 0.000 1.313 21 A HN 0.703 nan 8.150 nan 0.000 0.423 22 L N 1.614 122.393 121.223 -0.740 0.000 2.295 22 L HA 0.678 5.018 4.340 0.000 0.000 0.285 22 L C -0.984 175.753 176.870 -0.222 0.000 1.035 22 L CA -0.141 54.247 54.840 -0.753 0.000 0.806 22 L CB 1.613 42.981 42.059 -1.152 0.000 1.214 22 L HN 0.376 nan 8.230 nan 0.000 0.426 23 V N 6.082 125.901 119.914 -0.159 0.000 2.376 23 V HA 0.414 4.534 4.120 0.000 0.000 0.287 23 V C -0.514 175.528 176.094 -0.087 0.000 1.015 23 V CA -0.669 61.585 62.300 -0.078 0.000 0.834 23 V CB 1.674 33.410 31.823 -0.144 0.000 1.001 23 V HN 0.501 nan 8.190 nan 0.000 0.428 24 V N 6.192 126.072 119.914 -0.058 0.000 2.328 24 V HA 0.427 4.547 4.120 0.000 0.000 0.278 24 V C 0.012 176.086 176.094 -0.033 0.000 1.021 24 V CA -0.481 61.788 62.300 -0.052 0.000 0.838 24 V CB 1.510 33.303 31.823 -0.049 0.000 0.999 24 V HN 0.585 nan 8.190 nan 0.000 0.447 25 I N 4.525 125.072 120.570 -0.037 0.000 2.301 25 I HA 0.323 4.493 4.170 0.000 0.000 0.292 25 I C 0.455 176.548 176.117 -0.040 0.000 1.046 25 I CA 0.104 61.385 61.300 -0.033 0.000 1.282 25 I CB 0.510 38.494 38.000 -0.027 0.000 1.409 25 I HN 0.681 nan 8.210 nan 0.000 0.484 26 D N 4.533 124.907 120.400 -0.044 0.000 2.772 26 D HA -0.203 4.437 4.640 0.000 0.000 0.233 26 D C 0.082 176.321 176.300 -0.101 0.000 1.143 26 D CA 0.722 54.666 54.000 -0.093 0.000 0.700 26 D CB -1.168 39.561 40.800 -0.118 0.000 1.076 26 D HN 0.472 nan 8.370 nan 0.000 0.430 27 L N 0.883 122.075 121.223 -0.051 0.000 2.399 27 L HA 0.127 4.467 4.340 0.000 0.000 0.257 27 L C 1.039 177.884 176.870 -0.041 0.000 1.236 27 L CA 0.065 54.880 54.840 -0.041 0.000 1.144 27 L CB -0.191 41.860 42.059 -0.013 0.000 1.379 27 L HN 0.127 nan 8.230 nan 0.000 0.414 28 Q N -0.137 119.581 119.800 -0.137 0.000 2.421 28 Q HA 0.343 4.683 4.340 0.000 0.000 0.280 28 Q C -0.243 175.609 176.000 -0.247 0.000 1.085 28 Q CA -0.934 54.746 55.803 -0.204 0.000 0.807 28 Q CB 1.942 30.476 28.738 -0.340 0.000 1.405 28 Q HN 0.120 nan 8.270 nan 0.000 0.419 29 E N 1.761 121.844 120.200 -0.196 0.000 2.204 29 E HA -0.124 4.226 4.350 0.000 0.000 0.195 29 E C 1.704 178.183 176.600 -0.201 0.000 0.990 29 E CA 1.565 57.879 56.400 -0.143 0.000 0.821 29 E CB -0.201 29.459 29.700 -0.066 0.000 0.750 29 E HN 0.953 nan 8.360 nan 0.000 0.477 30 G N 0.984 109.548 108.800 -0.395 0.000 2.448 30 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 30 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 30 G C 1.517 176.162 174.900 -0.425 0.000 1.127 30 G CA 0.265 45.067 45.100 -0.496 0.000 0.766 30 G HN 0.157 nan 8.290 nan 0.000 0.552 31 I N 0.351 120.667 120.570 -0.423 0.000 3.265 31 I HA 0.159 4.329 4.170 0.000 0.000 0.282 31 I C 2.589 178.745 176.117 0.064 0.000 1.207 31 I CA 0.254 61.503 61.300 -0.085 0.000 1.449 31 I CB -0.595 37.257 38.000 -0.246 0.000 1.121 31 I HN 0.156 nan 8.210 nan 0.000 0.442 32 L N 1.495 122.680 121.223 -0.063 0.000 2.043 32 L HA -0.177 4.163 4.340 0.000 0.000 0.212 32 L C -0.287 176.549 176.870 -0.057 0.000 1.075 32 L CA 1.768 56.581 54.840 -0.045 0.000 0.752 32 L CB -2.244 39.778 42.059 -0.062 0.000 0.891 32 L HN 0.181 nan 8.230 nan 0.000 0.432 33 P HA -0.164 nan 4.420 nan 0.000 0.223 33 P C 1.207 178.322 177.300 -0.308 0.000 1.144 33 P CA 1.372 64.315 63.100 -0.262 0.000 0.783 33 P CB -0.070 31.392 31.700 -0.397 0.000 0.771 34 F N -0.775 119.157 119.950 -0.030 0.000 2.789 34 F HA 0.181 4.709 4.527 0.000 0.000 0.300 34 F C 1.380 177.163 175.800 -0.028 0.000 1.132 34 F CA -0.301 57.687 58.000 -0.021 0.000 1.404 34 F CB -0.443 38.545 39.000 -0.021 0.000 1.114 34 F HN -0.223 nan 8.300 nan 0.000 0.584 35 A N 0.779 123.654 122.820 0.093 0.000 2.475 35 A HA 0.441 4.762 4.320 0.000 0.000 0.293 35 A C 1.505 179.098 177.584 0.016 0.000 1.252 35 A CA 0.465 52.530 52.037 0.048 0.000 0.920 35 A CB -0.436 18.577 19.000 0.022 0.000 1.125 35 A HN 0.433 nan 8.150 nan 0.000 0.528 36 G N 1.835 110.647 108.800 0.020 0.000 2.490 36 G HA2 0.466 4.426 3.960 0.000 0.000 0.211 36 G HA3 0.466 4.426 3.960 0.000 0.000 0.211 36 G C 0.709 175.587 174.900 -0.037 0.000 1.159 36 G CA 0.752 45.850 45.100 -0.003 0.000 0.819 36 G HN 1.624 nan 8.290 nan 0.000 0.539 37 G N -1.304 107.460 108.800 -0.060 0.000 2.328 37 G HA2 0.429 4.389 3.960 0.000 0.000 0.295 37 G HA3 0.429 4.389 3.960 0.000 0.000 0.295 37 G C -2.753 171.993 174.900 -0.256 0.000 1.413 37 G CA 0.021 45.035 45.100 -0.143 0.000 0.817 37 G HN -0.138 nan 8.290 nan 0.000 0.546 38 P HA 0.120 nan 4.420 nan 0.000 0.245 38 P C -0.094 176.860 177.300 -0.577 0.000 1.206 38 P CA 0.534 63.330 63.100 -0.508 0.000 0.781 38 P CB 0.173 31.501 31.700 -0.620 0.000 0.994 39 H N -0.033 118.915 119.070 -0.203 0.000 2.499 39 H HA 0.275 4.831 4.556 0.000 0.000 0.340 39 H C 0.770 176.045 175.328 -0.088 0.000 1.148 39 H CA -0.159 55.814 56.048 -0.125 0.000 1.215 39 H CB 1.408 31.097 29.762 -0.122 0.000 1.529 39 H HN -0.042 nan 8.280 nan 0.000 0.510 40 T N -1.600 112.986 114.554 0.052 0.000 2.828 40 T HA 0.324 4.674 4.350 0.000 0.000 0.290 40 T C 1.528 176.238 174.700 0.016 0.000 1.019 40 T CA -0.225 61.883 62.100 0.013 0.000 1.031 40 T CB 1.088 69.957 68.868 0.001 0.000 1.001 40 T HN 0.624 nan 8.240 nan 0.000 0.531 41 A N 0.764 123.584 122.820 -0.001 0.000 1.908 41 A HA -0.103 4.217 4.320 0.000 0.000 0.218 41 A C 2.040 179.619 177.584 -0.008 0.000 1.181 41 A CA 2.151 54.184 52.037 -0.007 0.000 0.627 41 A CB -1.318 17.670 19.000 -0.019 0.000 0.818 41 A HN 1.002 nan 8.150 nan 0.000 0.445 42 D N -0.801 119.594 120.400 -0.008 0.000 2.117 42 D HA -0.113 4.527 4.640 0.000 0.000 0.198 42 D C 1.959 178.256 176.300 -0.005 0.000 0.982 42 D CA 1.482 55.477 54.000 -0.008 0.000 0.828 42 D CB -0.128 40.668 40.800 -0.008 0.000 0.967 42 D HN 0.622 nan 8.370 nan 0.000 0.464 43 E N -0.528 119.674 120.200 0.003 0.000 2.051 43 E HA -0.144 4.206 4.350 0.000 0.000 0.192 43 E C 2.284 178.873 176.600 -0.019 0.000 0.991 43 E CA 0.950 57.351 56.400 0.002 0.000 0.799 43 E CB 0.050 29.769 29.700 0.032 0.000 0.748 43 E HN 0.135 nan 8.360 nan 0.000 0.449 44 V N 0.799 120.704 119.914 -0.016 0.000 2.343 44 V HA -0.238 3.882 4.120 0.000 0.000 0.247 44 V C 2.308 178.383 176.094 -0.031 0.000 1.051 44 V CA 1.346 63.626 62.300 -0.034 0.000 1.036 44 V CB -0.331 31.481 31.823 -0.017 0.000 0.654 44 V HN 0.145 nan 8.190 nan 0.000 0.451 45 V N 0.598 120.500 119.914 -0.021 0.000 2.343 45 V HA -0.227 3.893 4.120 0.000 0.000 0.247 45 V C 2.311 178.394 176.094 -0.019 0.000 1.051 45 V CA 2.139 64.428 62.300 -0.019 0.000 1.036 45 V CB -0.805 31.009 31.823 -0.014 0.000 0.654 45 V HN 0.568 nan 8.190 nan 0.000 0.451 46 N N 0.173 118.863 118.700 -0.017 0.000 2.188 46 N HA -0.099 4.642 4.740 0.000 0.000 0.184 46 N C 1.993 177.492 175.510 -0.018 0.000 1.018 46 N CA 1.228 54.269 53.050 -0.015 0.000 0.858 46 N CB -0.301 38.179 38.487 -0.012 0.000 0.989 46 N HN 0.475 nan 8.380 nan 0.000 0.426 47 R N 0.638 121.122 120.500 -0.027 0.000 2.073 47 R HA 0.126 4.466 4.340 0.000 0.000 0.229 47 R C 2.203 178.488 176.300 -0.024 0.000 1.120 47 R CA 1.128 57.209 56.100 -0.031 0.000 0.967 47 R CB -0.283 29.983 30.300 -0.057 0.000 0.862 47 R HN 0.148 nan 8.270 nan 0.000 0.436 48 A N 0.792 123.594 122.820 -0.030 0.000 1.933 48 A HA -0.085 4.235 4.320 0.000 0.000 0.218 48 A C 2.342 179.915 177.584 -0.017 0.000 1.175 48 A CA 1.741 53.762 52.037 -0.027 0.000 0.628 48 A CB -1.059 17.919 19.000 -0.036 0.000 0.814 48 A HN 0.470 nan 8.150 nan 0.000 0.444 49 G N -0.436 108.354 108.800 -0.017 0.000 2.408 49 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 49 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 49 G C 1.666 176.566 174.900 0.001 0.000 1.150 49 G CA 1.001 46.093 45.100 -0.014 0.000 0.776 49 G HN 0.567 nan 8.290 nan 0.000 0.542 50 K N -0.155 120.247 120.400 0.004 0.000 2.057 50 K HA 0.085 4.405 4.320 0.000 0.000 0.206 50 K C 2.498 179.124 176.600 0.042 0.000 1.050 50 K CA 0.652 56.947 56.287 0.013 0.000 0.935 50 K CB -0.287 32.216 32.500 0.005 0.000 0.715 50 K HN 0.262 nan 8.250 nan 0.000 0.439 51 L N 0.554 121.813 121.223 0.061 0.000 2.012 51 L HA -0.217 4.124 4.340 0.000 0.000 0.210 51 L C 2.614 179.616 176.870 0.221 0.000 1.073 51 L CA 1.306 56.236 54.840 0.151 0.000 0.748 51 L CB -0.609 41.524 42.059 0.122 0.000 0.891 51 L HN 0.215 nan 8.230 nan 0.000 0.431 52 A N -0.120 122.758 122.820 0.096 0.000 1.933 52 A HA -0.160 4.160 4.320 0.000 0.000 0.218 52 A C 2.523 180.161 177.584 0.092 0.000 1.175 52 A CA 1.682 53.762 52.037 0.072 0.000 0.628 52 A CB -0.696 18.294 19.000 -0.015 0.000 0.814 52 A HN 0.414 nan 8.150 nan 0.000 0.444 53 A N -0.202 122.650 122.820 0.054 0.000 1.933 53 A HA -0.163 4.157 4.320 0.000 0.000 0.218 53 A C 2.074 179.679 177.584 0.035 0.000 1.175 53 A CA 2.333 54.387 52.037 0.029 0.000 0.628 53 A CB -0.391 18.615 19.000 0.009 0.000 0.814 53 A HN 0.463 nan 8.150 nan 0.000 0.444 54 K N -0.875 119.554 120.400 0.048 0.000 2.057 54 K HA -0.047 4.273 4.320 0.000 0.000 0.206 54 K C 1.462 178.026 176.600 -0.059 0.000 1.050 54 K CA 1.554 57.829 56.287 -0.020 0.000 0.935 54 K CB -0.569 31.904 32.500 -0.046 0.000 0.715 54 K HN 0.367 nan 8.250 nan 0.000 0.439 55 F N 0.881 120.812 119.950 -0.032 0.000 2.134 55 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 55 F C 2.184 177.956 175.800 -0.046 0.000 1.097 55 F CA 1.445 59.424 58.000 -0.035 0.000 1.264 55 F CB -0.159 38.818 39.000 -0.040 0.000 1.001 55 F HN -0.021 nan 8.300 nan 0.000 0.479 56 R N -0.119 120.452 120.500 0.118 0.000 2.096 56 R HA -0.124 4.216 4.340 0.000 0.000 0.235 56 R C 2.293 178.595 176.300 0.005 0.000 1.127 56 R CA 1.199 57.321 56.100 0.036 0.000 0.968 56 R CB -0.760 29.546 30.300 0.009 0.000 0.861 56 R HN 0.263 nan 8.270 nan 0.000 0.440 57 A N 0.313 123.127 122.820 -0.008 0.000 2.119 57 A HA -0.035 4.285 4.320 0.000 0.000 0.217 57 A C 1.725 179.283 177.584 -0.042 0.000 1.153 57 A CA 1.081 53.101 52.037 -0.028 0.000 0.692 57 A CB 0.047 19.026 19.000 -0.034 0.000 0.799 57 A HN 0.179 nan 8.150 nan 0.000 0.458 58 S N -1.336 114.330 115.700 -0.056 0.000 2.556 58 S HA 0.371 4.841 4.470 0.000 0.000 0.216 58 S C 1.293 175.876 174.600 -0.029 0.000 0.970 58 S CA 0.490 58.648 58.200 -0.068 0.000 0.912 58 S CB 0.157 63.270 63.200 -0.145 0.000 0.790 58 S HN 1.525 nan 8.310 nan 0.000 0.504 59 G N 1.809 110.603 108.800 -0.011 0.000 2.198 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 59 G C -0.210 174.698 174.900 0.014 0.000 1.025 59 G CA -0.080 45.018 45.100 -0.003 0.000 0.769 59 G HN 0.386 nan 8.290 nan 0.000 0.507 60 Q N -0.487 119.344 119.800 0.051 0.000 2.297 60 Q HA 0.513 4.853 4.340 0.000 0.000 0.268 60 Q C -2.433 173.602 176.000 0.058 0.000 1.045 60 Q CA -1.953 53.910 55.803 0.102 0.000 0.861 60 Q CB 1.824 30.699 28.738 0.229 0.000 1.344 60 Q HN 0.183 nan 8.270 nan 0.000 0.452 61 P HA 0.102 nan 4.420 nan 0.000 0.271 61 P C -0.752 176.338 177.300 -0.350 0.000 1.216 61 P CA -0.078 62.847 63.100 -0.291 0.000 0.771 61 P CB 0.513 31.948 31.700 -0.442 0.000 0.864 62 V N 4.968 124.626 119.914 -0.426 0.000 2.334 62 V HA 0.310 4.430 4.120 0.000 0.000 0.281 62 V C -0.279 175.543 176.094 -0.454 0.000 1.016 62 V CA -0.336 61.749 62.300 -0.358 0.000 0.832 62 V CB 0.220 31.919 31.823 -0.207 0.000 0.999 62 V HN 0.351 nan 8.190 nan 0.000 0.439 63 F N 5.483 125.334 119.950 -0.165 0.000 2.371 63 F HA 0.492 5.019 4.527 -0.000 0.000 0.363 63 F C 0.277 176.004 175.800 -0.121 0.000 1.122 63 F CA -0.446 57.472 58.000 -0.137 0.000 1.129 63 F CB 0.962 39.864 39.000 -0.164 0.000 1.173 63 F HN 0.236 nan 8.300 nan 0.000 0.489 64 L N 5.349 126.602 121.223 0.051 0.000 2.259 64 L HA 0.423 4.763 4.340 0.000 0.000 0.288 64 L C -0.499 176.430 176.870 0.098 0.000 1.051 64 L CA -0.722 54.149 54.840 0.051 0.000 0.824 64 L CB 0.689 42.759 42.059 0.019 0.000 1.206 64 L HN 0.288 nan 8.230 nan 0.000 0.429 65 V N 4.571 124.523 119.914 0.063 0.000 2.439 65 V HA 0.478 4.598 4.120 0.000 0.000 0.282 65 V C 0.239 176.365 176.094 0.053 0.000 1.039 65 V CA -0.515 61.811 62.300 0.044 0.000 0.913 65 V CB 1.599 33.413 31.823 -0.015 0.000 0.983 65 V HN 0.724 nan 8.190 nan 0.000 0.460 66 R N 2.465 123.017 120.500 0.087 0.000 2.795 66 R HA 0.782 5.122 4.340 0.000 0.000 0.275 66 R C -1.479 174.869 176.300 0.081 0.000 0.981 66 R CA -0.761 55.388 56.100 0.082 0.000 0.917 66 R CB 2.637 33.073 30.300 0.227 0.000 1.202 66 R HN 0.498 nan 8.270 nan 0.000 0.469 67 V N 1.105 120.952 119.914 -0.112 0.000 2.628 67 V HA 0.946 5.066 4.120 0.000 0.000 0.306 67 V C -0.289 175.434 176.094 -0.618 0.000 1.045 67 V CA 0.196 62.358 62.300 -0.231 0.000 0.905 67 V CB 1.633 33.373 31.823 -0.138 0.000 0.997 67 V HN 0.978 nan 8.190 nan 0.000 0.436 68 G N 4.815 113.020 108.800 -0.992 0.000 2.324 68 G HA2 0.316 4.276 3.960 0.000 0.000 0.293 68 G HA3 0.316 4.276 3.960 0.000 0.000 0.293 68 G C -2.041 172.070 174.900 -1.314 0.000 1.297 68 G CA -0.526 43.662 45.100 -1.520 0.000 0.853 68 G HN 0.766 nan 8.290 nan 0.000 0.535 69 W N -0.220 121.133 121.300 0.088 0.000 3.083 69 W HA 0.628 5.288 4.660 0.000 0.000 0.333 69 W C 0.153 176.638 176.519 -0.055 0.000 1.217 69 W CA -0.802 56.532 57.345 -0.018 0.000 1.170 69 W CB 1.746 31.052 29.460 -0.258 0.000 1.437 69 W HN 0.648 nan 8.180 nan 0.000 0.557 70 S N 0.806 116.592 115.700 0.144 0.000 2.596 70 S HA 0.217 4.687 4.470 0.000 0.000 0.260 70 S C 1.280 175.845 174.600 -0.059 0.000 1.336 70 S CA 0.300 58.532 58.200 0.055 0.000 0.993 70 S CB 1.081 64.314 63.200 0.056 0.000 0.923 70 S HN 0.558 nan 8.310 nan 0.000 0.567 71 A N 1.389 124.192 122.820 -0.028 0.000 1.978 71 A HA -0.173 4.147 4.320 0.000 0.000 0.220 71 A C 1.579 179.168 177.584 0.009 0.000 1.170 71 A CA 1.930 53.944 52.037 -0.038 0.000 0.636 71 A CB -0.753 18.255 19.000 0.013 0.000 0.810 71 A HN 0.879 nan 8.150 nan 0.000 0.448 72 D N -3.619 116.808 120.400 0.045 0.000 2.349 72 D HA -0.052 4.589 4.640 0.000 0.000 0.224 72 D C 0.171 176.590 176.300 0.198 0.000 1.029 72 D CA -0.025 54.041 54.000 0.109 0.000 0.879 72 D CB -0.774 40.074 40.800 0.080 0.000 0.906 72 D HN 0.470 nan 8.370 nan 0.000 0.528 73 Y N -0.859 119.487 120.300 0.076 0.000 4.079 73 Y HA -0.342 4.209 4.550 0.000 0.000 0.223 73 Y C 1.921 177.854 175.900 0.055 0.000 1.155 73 Y CA 0.181 58.312 58.100 0.052 0.000 1.805 73 Y CB -1.931 36.475 38.460 -0.090 0.000 1.571 73 Y HN 0.251 nan 8.280 nan 0.000 0.654 74 A N -0.227 122.702 122.820 0.183 0.000 2.019 74 A HA -0.173 4.147 4.320 0.000 0.000 0.219 74 A C 1.843 179.526 177.584 0.165 0.000 1.164 74 A CA 1.852 53.973 52.037 0.140 0.000 0.644 74 A CB -0.243 18.820 19.000 0.105 0.000 0.805 74 A HN 0.572 nan 8.150 nan 0.000 0.449 75 E N 0.036 120.382 120.200 0.242 0.000 2.489 75 E HA 0.382 4.732 4.350 0.000 0.000 0.193 75 E C 0.672 177.496 176.600 0.373 0.000 1.057 75 E CA 0.449 57.026 56.400 0.295 0.000 0.866 75 E CB -0.035 29.859 29.700 0.323 0.000 0.916 75 E HN 0.572 nan 8.360 nan 0.000 0.500 76 A N 0.738 123.720 122.820 0.270 0.000 2.322 76 A HA 0.422 4.742 4.320 0.000 0.000 0.269 76 A C -0.250 177.361 177.584 0.044 0.000 1.094 76 A CA -0.561 51.519 52.037 0.071 0.000 0.807 76 A CB 0.334 19.164 19.000 -0.284 0.000 1.047 76 A HN 0.200 nan 8.150 nan 0.000 0.487 77 L N 1.256 122.488 121.223 0.016 0.000 2.367 77 L HA 0.224 4.564 4.340 0.000 0.000 0.275 77 L C 0.808 177.623 176.870 -0.092 0.000 1.129 77 L CA 0.260 55.083 54.840 -0.029 0.000 0.839 77 L CB 0.789 42.819 42.059 -0.050 0.000 1.133 77 L HN 0.843 nan 8.230 nan 0.000 0.453 78 K N 1.773 122.127 120.400 -0.077 0.000 2.469 78 K HA 0.156 4.476 4.320 0.000 0.000 0.204 78 K C -0.254 176.296 176.600 -0.083 0.000 1.047 78 K CA -0.346 55.884 56.287 -0.095 0.000 1.072 78 K CB 0.803 33.256 32.500 -0.078 0.000 0.863 78 K HN 0.527 nan 8.250 nan 0.000 0.530 79 Q N 2.349 122.102 119.800 -0.078 0.000 2.386 79 Q HA 0.048 4.389 4.340 0.000 0.000 0.282 79 Q C -2.198 173.758 176.000 -0.074 0.000 1.050 79 Q CA -1.044 54.717 55.803 -0.071 0.000 0.918 79 Q CB -0.234 28.458 28.738 -0.077 0.000 1.266 79 Q HN 0.036 nan 8.270 nan 0.000 0.423 80 P HA 0.038 nan 4.420 nan 0.000 0.267 80 P C -1.034 176.233 177.300 -0.056 0.000 1.205 80 P CA -0.042 63.025 63.100 -0.056 0.000 0.765 80 P CB 0.551 32.224 31.700 -0.045 0.000 0.828 81 V N -0.748 119.135 119.914 -0.051 0.000 3.130 81 V HA 0.398 4.518 4.120 0.000 0.000 0.310 81 V C 0.589 176.667 176.094 -0.027 0.000 1.158 81 V CA -0.651 61.624 62.300 -0.042 0.000 1.029 81 V CB 2.069 33.864 31.823 -0.046 0.000 1.057 81 V HN 0.231 nan 8.190 nan 0.000 0.436 82 D N 1.593 121.984 120.400 -0.014 0.000 2.183 82 D HA 0.168 4.808 4.640 0.000 0.000 0.203 82 D C 1.023 177.323 176.300 0.000 0.000 0.969 82 D CA 2.150 56.146 54.000 -0.006 0.000 0.842 82 D CB 0.208 41.008 40.800 0.002 0.000 0.957 82 D HN 0.983 nan 8.370 nan 0.000 0.484 83 A N 1.728 124.554 122.820 0.009 0.000 3.105 83 A HA 0.384 4.704 4.320 0.000 0.000 0.336 83 A C -2.290 175.303 177.584 0.016 0.000 1.042 83 A CA -1.009 51.039 52.037 0.019 0.000 0.851 83 A CB 0.321 19.344 19.000 0.040 0.000 1.068 83 A HN -0.070 nan 8.150 nan 0.000 0.477 84 P HA 0.319 nan 4.420 nan 0.000 0.274 84 P C -0.142 177.140 177.300 -0.031 0.000 1.231 84 P CA 0.071 63.151 63.100 -0.033 0.000 0.790 84 P CB 1.059 32.721 31.700 -0.063 0.000 0.951 85 S N 2.345 118.015 115.700 -0.051 0.000 2.562 85 S HA 0.412 4.882 4.470 0.000 0.000 0.275 85 S C -1.812 172.713 174.600 -0.126 0.000 1.281 85 S CA -0.749 57.419 58.200 -0.054 0.000 1.045 85 S CB -0.037 63.139 63.200 -0.040 0.000 0.962 85 S HN 0.483 nan 8.310 nan 0.000 0.503 86 P HA 0.282 nan 4.420 nan 0.000 0.275 86 P C -0.866 176.286 177.300 -0.248 0.000 1.228 86 P CA -0.513 62.503 63.100 -0.139 0.000 0.786 86 P CB 0.583 32.246 31.700 -0.062 0.000 0.927 87 A N 3.297 125.903 122.820 -0.357 0.000 3.029 87 A HA 0.087 4.407 4.320 0.000 0.000 0.251 87 A C 0.633 178.075 177.584 -0.237 0.000 1.749 87 A CA -0.186 51.473 52.037 -0.630 0.000 1.386 87 A CB -0.936 17.677 19.000 -0.645 0.000 1.043 87 A HN 0.413 nan 8.150 nan 0.000 0.638 88 K N -0.094 120.268 120.400 -0.063 0.000 2.126 88 K HA 0.389 4.709 4.320 0.000 0.000 0.257 88 K C -0.197 176.483 176.600 0.133 0.000 1.007 88 K CA -0.633 55.677 56.287 0.039 0.000 0.928 88 K CB 1.390 33.907 32.500 0.030 0.000 1.013 88 K HN 0.175 nan 8.250 nan 0.000 0.473 89 V N 3.868 123.833 119.914 0.085 0.000 2.540 89 V HA -0.035 4.085 4.120 0.000 0.000 0.297 89 V C 0.586 176.680 176.094 0.001 0.000 1.024 89 V CA 0.015 62.350 62.300 0.058 0.000 1.105 89 V CB -0.160 31.692 31.823 0.047 0.000 0.938 89 V HN 0.516 nan 8.190 nan 0.000 0.482 90 L N 8.286 129.457 121.223 -0.087 0.000 2.453 90 L HA 0.265 4.605 4.340 0.000 0.000 0.272 90 L C -1.484 175.387 176.870 0.003 0.000 1.182 90 L CA -1.346 53.376 54.840 -0.197 0.000 0.858 90 L CB 0.344 42.099 42.059 -0.506 0.000 1.120 90 L HN 0.507 nan 8.230 nan 0.000 0.474 91 P HA 0.010 nan 4.420 nan 0.000 0.272 91 P C 0.118 177.526 177.300 0.181 0.000 1.223 91 P CA -0.434 62.754 63.100 0.146 0.000 0.784 91 P CB 0.594 32.401 31.700 0.179 0.000 0.923 92 E N 1.838 122.123 120.200 0.141 0.000 2.204 92 E HA -0.235 4.115 4.350 0.000 0.000 0.195 92 E C 0.953 177.659 176.600 0.176 0.000 0.990 92 E CA 1.154 57.643 56.400 0.148 0.000 0.821 92 E CB -0.598 29.163 29.700 0.102 0.000 0.750 92 E HN 0.399 nan 8.360 nan 0.000 0.477 93 N N 0.795 119.589 118.700 0.157 0.000 2.398 93 N HA -0.156 4.584 4.740 0.000 0.000 0.188 93 N C 1.209 176.803 175.510 0.141 0.000 1.122 93 N CA 0.210 53.337 53.050 0.128 0.000 0.866 93 N CB -0.921 37.609 38.487 0.071 0.000 0.970 93 N HN 0.475 nan 8.380 nan 0.000 0.462 94 W N 0.745 122.038 121.300 -0.011 0.000 2.304 94 W HA -0.200 4.460 4.660 0.000 0.000 0.315 94 W C 0.077 176.470 176.519 -0.210 0.000 1.233 94 W CA 1.091 58.344 57.345 -0.154 0.000 1.261 94 W CB -0.374 28.903 29.460 -0.305 0.000 1.150 94 W HN 0.240 nan 8.180 nan 0.000 0.494 95 W N 0.720 122.039 121.300 0.032 0.000 3.139 95 W HA 0.070 4.730 4.660 0.000 0.000 0.260 95 W C 0.894 177.261 176.519 -0.253 0.000 1.312 95 W CA -0.184 57.080 57.345 -0.134 0.000 1.606 95 W CB -0.544 28.898 29.460 -0.031 0.000 1.118 95 W HN -0.343 nan 8.180 nan 0.000 0.675 96 Q N 1.314 121.121 119.800 0.012 0.000 2.289 96 Q HA -0.006 4.334 4.340 0.000 0.000 0.273 96 Q C 0.094 176.034 176.000 -0.100 0.000 1.029 96 Q CA 0.483 56.257 55.803 -0.048 0.000 0.896 96 Q CB 0.092 28.839 28.738 0.016 0.000 1.182 96 Q HN 0.179 nan 8.270 nan 0.000 0.385 97 H N 3.366 122.450 119.070 0.023 0.000 2.886 97 H HA 0.143 4.699 4.556 0.000 0.000 0.329 97 H C -1.808 173.513 175.328 -0.011 0.000 1.044 97 H CA -1.575 54.470 56.048 -0.004 0.000 1.456 97 H CB -0.217 29.543 29.762 -0.003 0.000 1.464 97 H HN 0.292 nan 8.280 nan 0.000 0.573 98 P HA 0.035 nan 4.420 nan 0.000 0.269 98 P C 0.560 177.888 177.300 0.046 0.000 1.209 98 P CA -0.224 62.905 63.100 0.048 0.000 0.776 98 P CB 0.657 32.367 31.700 0.018 0.000 0.876 99 A N 3.095 125.932 122.820 0.028 0.000 1.978 99 A HA -0.142 4.178 4.320 0.000 0.000 0.220 99 A C 2.090 179.674 177.584 -0.000 0.000 1.170 99 A CA 2.000 54.046 52.037 0.015 0.000 0.636 99 A CB -1.479 17.527 19.000 0.011 0.000 0.810 99 A HN 0.573 nan 8.150 nan 0.000 0.448 100 A N -1.028 121.790 122.820 -0.002 0.000 2.067 100 A HA 0.081 4.401 4.320 0.000 0.000 0.219 100 A C 1.869 179.442 177.584 -0.017 0.000 1.158 100 A CA 1.311 53.343 52.037 -0.009 0.000 0.661 100 A CB -0.409 18.586 19.000 -0.008 0.000 0.801 100 A HN 0.394 nan 8.150 nan 0.000 0.452 101 L N -0.801 120.409 121.223 -0.021 0.000 2.191 101 L HA 0.029 4.369 4.340 0.000 0.000 0.212 101 L C 1.862 178.695 176.870 -0.062 0.000 1.103 101 L CA 1.564 56.379 54.840 -0.042 0.000 0.769 101 L CB -0.962 41.066 42.059 -0.052 0.000 0.908 101 L HN 0.717 nan 8.230 nan 0.000 0.438 102 G N -0.906 107.860 108.800 -0.058 0.000 2.160 102 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 102 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 102 G C 0.511 175.353 174.900 -0.095 0.000 1.022 102 G CA 0.387 45.451 45.100 -0.060 0.000 0.741 102 G HN 0.330 nan 8.290 nan 0.000 0.508 103 T N 0.874 115.338 114.554 -0.149 0.000 2.849 103 T HA 0.408 4.758 4.350 0.000 0.000 0.289 103 T C 0.634 175.253 174.700 -0.135 0.000 1.010 103 T CA 1.462 63.425 62.100 -0.228 0.000 1.161 103 T CB 1.228 69.846 68.868 -0.417 0.000 0.989 103 T HN 0.732 nan 8.240 nan 0.000 0.523 104 T N 0.923 115.402 114.554 -0.124 0.000 2.865 104 T HA 0.292 4.642 4.350 0.000 0.000 0.294 104 T C 0.951 175.604 174.700 -0.078 0.000 1.119 104 T CA -0.737 61.315 62.100 -0.081 0.000 1.007 104 T CB 1.784 70.612 68.868 -0.066 0.000 1.225 104 T HN 0.548 nan 8.240 nan 0.000 0.515 105 D N 0.553 120.920 120.400 -0.056 0.000 2.221 105 D HA -0.106 4.534 4.640 0.000 0.000 0.204 105 D C 1.980 178.244 176.300 -0.060 0.000 0.982 105 D CA 2.115 56.086 54.000 -0.049 0.000 0.857 105 D CB 0.071 40.850 40.800 -0.036 0.000 0.934 105 D HN 0.467 nan 8.370 nan 0.000 0.475 106 S N -0.944 114.715 115.700 -0.069 0.000 2.527 106 S HA -0.008 4.462 4.470 0.000 0.000 0.222 106 S C 0.440 174.969 174.600 -0.117 0.000 0.985 106 S CA -0.319 57.834 58.200 -0.080 0.000 0.921 106 S CB -0.042 63.116 63.200 -0.069 0.000 0.772 106 S HN 0.028 nan 8.310 nan 0.000 0.529 107 D N 1.888 122.212 120.400 -0.127 0.000 2.399 107 D HA 0.285 4.925 4.640 0.000 0.000 0.241 107 D C -0.215 175.988 176.300 -0.161 0.000 1.133 107 D CA 0.154 54.052 54.000 -0.171 0.000 0.890 107 D CB 0.606 41.303 40.800 -0.172 0.000 1.201 107 D HN 0.315 nan 8.370 nan 0.000 0.432 108 I N 2.452 122.886 120.570 -0.225 0.000 2.304 108 I HA 0.047 4.217 4.170 0.000 0.000 0.291 108 I C 0.677 176.781 176.117 -0.020 0.000 1.018 108 I CA -0.543 60.669 61.300 -0.146 0.000 1.260 108 I CB 0.760 38.593 38.000 -0.278 0.000 1.390 108 I HN -0.036 nan 8.210 nan 0.000 0.475 109 E N 7.094 127.305 120.200 0.017 0.000 2.229 109 E HA 0.389 4.739 4.350 0.000 0.000 0.283 109 E C -0.498 176.145 176.600 0.072 0.000 1.030 109 E CA -0.357 56.080 56.400 0.061 0.000 0.836 109 E CB 2.003 31.737 29.700 0.057 0.000 1.068 109 E HN 0.355 nan 8.360 nan 0.000 0.401 110 I N 4.129 124.750 120.570 0.085 0.000 2.433 110 I HA 0.337 4.507 4.170 0.000 0.000 0.292 110 I C -0.052 176.096 176.117 0.051 0.000 1.001 110 I CA -0.812 60.519 61.300 0.053 0.000 1.119 110 I CB 1.388 39.404 38.000 0.026 0.000 1.289 110 I HN 0.287 nan 8.210 nan 0.000 0.438 111 I N 6.313 126.904 120.570 0.034 0.000 2.362 111 I HA 0.335 4.505 4.170 0.000 0.000 0.289 111 I C 0.219 176.368 176.117 0.055 0.000 0.994 111 I CA -0.621 60.719 61.300 0.065 0.000 1.158 111 I CB 1.508 39.511 38.000 0.005 0.000 1.315 111 I HN 0.592 nan 8.210 nan 0.000 0.451 112 K N 6.240 126.681 120.400 0.069 0.000 2.281 112 K HA 0.694 5.014 4.320 0.000 0.000 0.242 112 K C -0.098 176.531 176.600 0.049 0.000 0.971 112 K CA -0.898 55.431 56.287 0.070 0.000 0.834 112 K CB 2.232 34.779 32.500 0.078 0.000 1.181 112 K HN 0.234 nan 8.250 nan 0.000 0.435 113 R N 0.955 121.537 120.500 0.136 0.000 2.543 113 R HA 0.101 4.441 4.340 0.000 0.000 0.323 113 R C -0.015 176.569 176.300 0.474 0.000 1.002 113 R CA 0.007 56.238 56.100 0.218 0.000 1.106 113 R CB 0.414 30.891 30.300 0.294 0.000 1.280 113 R HN 0.928 nan 8.270 nan 0.000 0.549 114 Q N -2.034 117.993 119.800 0.379 0.000 2.813 114 Q HA 0.092 4.432 4.340 0.000 0.000 0.338 114 Q C 0.024 176.295 176.000 0.452 0.000 0.785 114 Q CA -0.687 55.368 55.803 0.419 0.000 0.834 114 Q CB -0.083 28.804 28.738 0.248 0.000 1.329 114 Q HN -0.165 nan 8.270 nan 0.000 0.511 115 W N 1.398 122.793 121.300 0.158 0.000 2.353 115 W HA 0.159 4.819 4.660 0.000 0.000 0.319 115 W C 1.376 177.959 176.519 0.107 0.000 1.207 115 W CA 1.622 59.036 57.345 0.115 0.000 1.291 115 W CB -1.163 28.351 29.460 0.090 0.000 1.159 115 W HN 0.673 nan 8.180 nan 0.000 0.478 116 G N -0.494 108.533 108.800 0.378 0.000 2.467 116 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 116 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 116 G C 0.555 175.590 174.900 0.225 0.000 1.227 116 G CA 0.057 45.334 45.100 0.296 0.000 0.835 116 G HN 0.221 nan 8.290 nan 0.000 0.556 117 A N 1.367 124.258 122.820 0.118 0.000 2.307 117 A HA 0.418 4.738 4.320 0.000 0.000 0.218 117 A C 1.282 178.743 177.584 -0.206 0.000 1.228 117 A CA 0.117 52.109 52.037 -0.075 0.000 0.857 117 A CB -0.089 18.774 19.000 -0.228 0.000 0.897 117 A HN 0.544 nan 8.150 nan 0.000 0.495 118 F N -2.228 117.776 119.950 0.090 0.000 2.383 118 F HA 0.200 4.727 4.527 0.000 0.000 0.287 118 F C 0.838 176.706 175.800 0.114 0.000 1.069 118 F CA -0.036 58.011 58.000 0.077 0.000 1.402 118 F CB -0.303 38.755 39.000 0.097 0.000 1.116 118 F HN 0.265 nan 8.300 nan 0.000 0.549 119 Y N 1.469 121.909 120.300 0.233 0.000 2.650 119 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 119 Y C 1.095 177.063 175.900 0.113 0.000 1.165 119 Y CA 0.160 58.351 58.100 0.153 0.000 1.473 119 Y CB 0.295 38.832 38.460 0.130 0.000 1.224 119 Y HN 0.379 nan 8.280 nan 0.000 0.533 120 G N 3.382 111.926 108.800 -0.425 0.000 2.148 120 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 120 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 120 G C 0.171 175.014 174.900 -0.095 0.000 0.981 120 G CA 0.582 45.503 45.100 -0.299 0.000 0.670 120 G HN 1.134 nan 8.290 nan 0.000 0.528 121 T N -3.107 111.421 114.554 -0.043 0.000 2.883 121 T HA 0.603 4.953 4.350 0.000 0.000 0.284 121 T C 0.562 175.251 174.700 -0.018 0.000 1.041 121 T CA 0.429 62.512 62.100 -0.029 0.000 1.007 121 T CB 1.939 70.777 68.868 -0.050 0.000 1.220 121 T HN 0.226 nan 8.240 nan 0.000 0.552 122 D N 0.076 120.462 120.400 -0.024 0.000 2.358 122 D HA 0.062 4.703 4.640 0.000 0.000 0.224 122 D C 1.589 177.860 176.300 -0.047 0.000 1.123 122 D CA -0.369 53.627 54.000 -0.005 0.000 0.833 122 D CB -0.079 40.733 40.800 0.019 0.000 0.946 122 D HN 0.293 nan 8.370 nan 0.000 0.505 123 L N 1.148 122.280 121.223 -0.152 0.000 2.017 123 L HA -0.121 4.219 4.340 0.000 0.000 0.208 123 L C 2.204 178.943 176.870 -0.218 0.000 1.073 123 L CA 1.947 56.548 54.840 -0.398 0.000 0.745 123 L CB -0.646 40.969 42.059 -0.740 0.000 0.894 123 L HN 0.084 nan 8.230 nan 0.000 0.432 124 E N -0.616 119.652 120.200 0.113 0.000 2.051 124 E HA -0.265 4.085 4.350 0.000 0.000 0.192 124 E C 2.359 179.068 176.600 0.181 0.000 0.991 124 E CA 1.531 58.107 56.400 0.293 0.000 0.799 124 E CB -0.329 29.611 29.700 0.400 0.000 0.748 124 E HN 0.579 nan 8.360 nan 0.000 0.449 125 L N 0.823 122.117 121.223 0.118 0.000 1.990 125 L HA -0.295 4.045 4.340 0.000 0.000 0.213 125 L C 2.578 179.509 176.870 0.102 0.000 1.072 125 L CA 1.682 56.581 54.840 0.098 0.000 0.755 125 L CB -0.270 41.831 42.059 0.069 0.000 0.889 125 L HN 0.249 nan 8.230 nan 0.000 0.432 126 Q N -0.249 119.602 119.800 0.085 0.000 2.050 126 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 126 Q C 2.353 178.463 176.000 0.184 0.000 0.980 126 Q CA 1.898 57.797 55.803 0.160 0.000 0.840 126 Q CB -0.342 28.568 28.738 0.288 0.000 0.898 126 Q HN 0.595 nan 8.270 nan 0.000 0.424 127 L N 0.199 121.465 121.223 0.071 0.000 1.989 127 L HA -0.213 4.128 4.340 0.000 0.000 0.211 127 L C 2.695 179.694 176.870 0.214 0.000 1.071 127 L CA 1.395 56.290 54.840 0.092 0.000 0.749 127 L CB -0.427 41.525 42.059 -0.178 0.000 0.890 127 L HN 0.162 nan 8.230 nan 0.000 0.431 128 R N -0.245 120.403 120.500 0.248 0.000 2.075 128 R HA -0.088 4.252 4.340 0.000 0.000 0.232 128 R C 2.360 178.747 176.300 0.145 0.000 1.126 128 R CA 1.067 57.298 56.100 0.219 0.000 0.963 128 R CB -0.251 30.161 30.300 0.186 0.000 0.858 128 R HN 0.366 nan 8.270 nan 0.000 0.435 129 R N 0.304 120.880 120.500 0.127 0.000 2.236 129 R HA 0.011 4.351 4.340 0.000 0.000 0.208 129 R C 1.664 178.021 176.300 0.095 0.000 1.036 129 R CA 0.664 56.822 56.100 0.096 0.000 1.001 129 R CB 0.052 30.401 30.300 0.082 0.000 0.896 129 R HN 0.149 nan 8.270 nan 0.000 0.464 130 R N -0.173 120.399 120.500 0.120 0.000 2.334 130 R HA 0.103 4.443 4.340 0.000 0.000 0.220 130 R C 0.657 177.024 176.300 0.112 0.000 0.917 130 R CA 0.462 56.629 56.100 0.111 0.000 1.073 130 R CB 0.686 31.065 30.300 0.132 0.000 1.056 130 R HN 0.272 nan 8.270 nan 0.000 0.506 131 G N 1.580 110.452 108.800 0.120 0.000 2.176 131 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 131 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 131 G C 0.006 174.991 174.900 0.142 0.000 1.024 131 G CA -0.274 44.894 45.100 0.114 0.000 0.755 131 G HN 0.146 nan 8.290 nan 0.000 0.507 132 I N 1.520 122.202 120.570 0.186 0.000 2.352 132 I HA 0.278 4.448 4.170 0.000 0.000 0.290 132 I C 0.870 177.166 176.117 0.299 0.000 1.036 132 I CA -0.308 61.119 61.300 0.212 0.000 1.336 132 I CB 1.330 39.446 38.000 0.193 0.000 1.407 132 I HN 0.314 nan 8.210 nan 0.000 0.497 133 D N 2.383 122.939 120.400 0.261 0.000 2.441 133 D HA 0.040 4.680 4.640 0.000 0.000 0.210 133 D C 0.126 176.627 176.300 0.334 0.000 1.102 133 D CA 0.092 54.275 54.000 0.306 0.000 0.840 133 D CB 0.496 41.393 40.800 0.162 0.000 0.990 133 D HN 0.323 nan 8.370 nan 0.000 0.505 134 T N 0.600 115.309 114.554 0.259 0.000 2.886 134 T HA 0.566 4.916 4.350 0.000 0.000 0.292 134 T C -0.435 174.361 174.700 0.161 0.000 1.012 134 T CA -0.542 61.686 62.100 0.213 0.000 0.982 134 T CB 1.947 70.919 68.868 0.174 0.000 1.018 134 T HN -0.016 nan 8.240 nan 0.000 0.451 135 I N 2.414 123.059 120.570 0.124 0.000 2.406 135 I HA 0.447 4.617 4.170 0.000 0.000 0.290 135 I C -0.428 175.723 176.117 0.057 0.000 0.999 135 I CA -1.108 60.219 61.300 0.044 0.000 1.124 135 I CB 1.952 39.941 38.000 -0.018 0.000 1.289 135 I HN 0.271 nan 8.210 nan 0.000 0.441 136 V N 6.978 126.907 119.914 0.025 0.000 2.383 136 V HA 0.309 4.429 4.120 0.000 0.000 0.275 136 V C -0.220 175.832 176.094 -0.071 0.000 1.036 136 V CA -0.465 61.841 62.300 0.010 0.000 0.889 136 V CB 1.451 33.329 31.823 0.091 0.000 0.985 136 V HN 0.371 nan 8.190 nan 0.000 0.459 137 L N 7.090 128.276 121.223 -0.062 0.000 2.329 137 L HA 0.895 5.235 4.340 0.000 0.000 0.279 137 L C -0.202 176.612 176.870 -0.093 0.000 1.014 137 L CA 0.124 54.918 54.840 -0.077 0.000 0.814 137 L CB 1.394 43.419 42.059 -0.056 0.000 1.257 137 L HN 0.993 nan 8.230 nan 0.000 0.424 138 C N 1.588 120.840 119.300 -0.080 0.000 3.318 138 C HA 1.056 5.516 4.460 0.000 0.000 0.322 138 C C 0.090 175.051 174.990 -0.048 0.000 1.398 138 C CA 0.003 58.980 59.018 -0.069 0.000 1.339 138 C CB 1.067 28.767 27.740 -0.067 0.000 1.668 138 C HN 1.539 nan 8.230 nan 0.000 0.462 139 G N 0.360 109.141 108.800 -0.033 0.000 2.270 139 G HA2 0.312 4.273 3.960 0.000 0.000 0.268 139 G HA3 0.312 4.273 3.960 0.000 0.000 0.268 139 G C -1.826 173.071 174.900 -0.004 0.000 1.312 139 G CA -0.275 44.811 45.100 -0.023 0.000 1.050 139 G HN 1.323 nan 8.290 nan 0.000 0.474 140 I N 0.782 121.342 120.570 -0.016 0.000 2.533 140 I HA 0.576 4.746 4.170 0.000 0.000 0.290 140 I C 0.153 176.238 176.117 -0.053 0.000 1.056 140 I CA -0.780 60.513 61.300 -0.013 0.000 1.057 140 I CB 2.177 40.172 38.000 -0.007 0.000 1.240 140 I HN 0.592 nan 8.210 nan 0.000 0.423 141 S N 2.814 118.465 115.700 -0.083 0.000 2.525 141 S HA 0.299 4.770 4.470 0.000 0.000 0.290 141 S C 1.106 175.700 174.600 -0.010 0.000 1.152 141 S CA -0.425 57.746 58.200 -0.049 0.000 1.072 141 S CB 1.441 64.572 63.200 -0.116 0.000 1.027 141 S HN 0.709 nan 8.310 nan 0.000 0.500 142 T N 3.614 118.216 114.554 0.080 0.000 2.649 142 T HA -0.190 4.160 4.350 0.000 0.000 0.268 142 T C 1.520 176.287 174.700 0.111 0.000 1.036 142 T CA 2.166 64.351 62.100 0.141 0.000 1.157 142 T CB -0.495 68.511 68.868 0.231 0.000 0.861 142 T HN 0.853 nan 8.240 nan 0.000 0.445 143 N N 0.486 119.195 118.700 0.015 0.000 2.236 143 N HA 0.069 4.809 4.740 0.000 0.000 0.196 143 N C 0.937 176.363 175.510 -0.139 0.000 1.114 143 N CA 0.088 53.111 53.050 -0.045 0.000 0.859 143 N CB 0.112 38.574 38.487 -0.042 0.000 0.982 143 N HN 0.317 nan 8.380 nan 0.000 0.493 144 I N 0.229 120.649 120.570 -0.250 0.000 5.420 144 I HA 0.256 4.426 4.170 0.000 0.000 0.236 144 I C 2.375 178.294 176.117 -0.331 0.000 0.905 144 I CA 0.638 61.562 61.300 -0.625 0.000 2.003 144 I CB -1.275 36.160 38.000 -0.943 0.000 1.473 144 I HN 0.112 nan 8.210 nan 0.000 0.475 145 G N 0.854 109.484 108.800 -0.284 0.000 2.408 145 G HA2 -0.076 3.885 3.960 0.000 0.000 0.217 145 G HA3 -0.076 3.885 3.960 0.000 0.000 0.217 145 G C 1.725 176.660 174.900 0.059 0.000 1.150 145 G CA 0.918 46.007 45.100 -0.018 0.000 0.776 145 G HN 0.197 nan 8.290 nan 0.000 0.542 146 V N 0.668 120.602 119.914 0.035 0.000 2.295 146 V HA -0.189 3.931 4.120 0.000 0.000 0.246 146 V C 2.558 178.769 176.094 0.195 0.000 1.049 146 V CA 2.300 64.658 62.300 0.097 0.000 1.024 146 V CB -0.417 31.458 31.823 0.085 0.000 0.648 146 V HN 0.552 nan 8.190 nan 0.000 0.447 147 E N -0.040 120.273 120.200 0.187 0.000 2.107 147 E HA -0.166 4.184 4.350 0.000 0.000 0.191 147 E C 2.360 179.066 176.600 0.176 0.000 0.982 147 E CA 1.274 57.776 56.400 0.170 0.000 0.809 147 E CB -0.049 29.651 29.700 0.000 0.000 0.756 147 E HN 0.562 nan 8.360 nan 0.000 0.459 148 S N -0.142 115.689 115.700 0.218 0.000 2.368 148 S HA -0.131 4.339 4.470 0.000 0.000 0.225 148 S C 1.965 176.731 174.600 0.277 0.000 1.030 148 S CA 1.538 59.899 58.200 0.268 0.000 0.999 148 S CB -0.296 63.128 63.200 0.373 0.000 0.844 148 S HN 0.360 nan 8.310 nan 0.000 0.459 149 T N 2.250 116.969 114.554 0.275 0.000 2.746 149 T HA -0.024 4.326 4.350 0.000 0.000 0.267 149 T C 2.141 177.067 174.700 0.376 0.000 1.039 149 T CA 1.205 63.505 62.100 0.335 0.000 1.142 149 T CB -0.476 68.501 68.868 0.182 0.000 0.866 149 T HN 0.454 nan 8.240 nan 0.000 0.444 150 A N 1.868 124.870 122.820 0.303 0.000 1.877 150 A HA -0.124 4.196 4.320 0.000 0.000 0.216 150 A C 2.379 180.143 177.584 0.300 0.000 1.186 150 A CA 1.490 53.716 52.037 0.316 0.000 0.620 150 A CB -0.518 18.734 19.000 0.420 0.000 0.822 150 A HN 0.411 nan 8.150 nan 0.000 0.443 151 R N -0.205 120.439 120.500 0.240 0.000 2.083 151 R HA -0.147 4.193 4.340 0.000 0.000 0.237 151 R C 2.096 178.554 176.300 0.265 0.000 1.137 151 R CA 1.783 58.024 56.100 0.236 0.000 0.951 151 R CB -0.540 29.856 30.300 0.160 0.000 0.851 151 R HN 0.715 nan 8.270 nan 0.000 0.434 152 N N 0.312 119.131 118.700 0.198 0.000 2.069 152 N HA -0.184 4.556 4.740 0.000 0.000 0.191 152 N C 1.884 177.340 175.510 -0.090 0.000 1.031 152 N CA 1.049 54.121 53.050 0.037 0.000 0.852 152 N CB -0.178 38.323 38.487 0.023 0.000 1.018 152 N HN 0.226 nan 8.380 nan 0.000 0.423 153 A N 0.560 123.415 122.820 0.058 0.000 1.908 153 A HA -0.195 4.125 4.320 0.000 0.000 0.218 153 A C 1.942 179.699 177.584 0.288 0.000 1.181 153 A CA 1.284 53.426 52.037 0.175 0.000 0.627 153 A CB -1.061 18.182 19.000 0.404 0.000 0.818 153 A HN 0.624 nan 8.150 nan 0.000 0.445 154 W N 0.996 122.359 121.300 0.104 0.000 2.355 154 W HA -0.143 4.517 4.660 0.000 0.000 0.309 154 W C 1.994 178.519 176.519 0.010 0.000 1.206 154 W CA 1.890 59.280 57.345 0.076 0.000 1.284 154 W CB -0.210 29.297 29.460 0.080 0.000 1.145 154 W HN 0.471 nan 8.180 nan 0.000 0.502 155 E N 0.148 120.313 120.200 -0.059 0.000 2.153 155 E HA -0.224 4.126 4.350 0.000 0.000 0.194 155 E C 2.114 178.541 176.600 -0.288 0.000 0.988 155 E CA 1.506 57.727 56.400 -0.299 0.000 0.811 155 E CB -0.629 29.009 29.700 -0.104 0.000 0.746 155 E HN 0.370 nan 8.360 nan 0.000 0.466 156 L N -0.468 120.626 121.223 -0.215 0.000 2.465 156 L HA -0.001 4.339 4.340 0.000 0.000 0.224 156 L C 1.564 178.187 176.870 -0.412 0.000 1.145 156 L CA 0.687 55.368 54.840 -0.265 0.000 0.834 156 L CB -0.081 41.854 42.059 -0.207 0.000 0.944 156 L HN 0.352 nan 8.230 nan 0.000 0.451 157 G N -1.169 107.411 108.800 -0.366 0.000 2.179 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 157 G C 0.105 174.810 174.900 -0.324 0.000 0.990 157 G CA -0.638 44.234 45.100 -0.379 0.000 0.646 157 G HN 0.102 nan 8.290 nan 0.000 0.517 158 F N 2.038 121.981 119.950 -0.012 0.000 2.471 158 F HA 0.409 4.936 4.527 0.000 0.000 0.353 158 F C 1.023 176.887 175.800 0.106 0.000 1.113 158 F CA -0.802 57.233 58.000 0.059 0.000 1.262 158 F CB 0.461 39.518 39.000 0.095 0.000 1.146 158 F HN -0.052 nan 8.300 nan 0.000 0.578 159 N N 3.126 122.003 118.700 0.296 0.000 2.513 159 N HA 0.271 5.011 4.740 0.000 0.000 0.268 159 N C -0.741 174.918 175.510 0.247 0.000 1.180 159 N CA -0.100 53.094 53.050 0.240 0.000 0.948 159 N CB 0.988 39.582 38.487 0.178 0.000 1.083 159 N HN 0.482 nan 8.380 nan 0.000 0.455 160 L N 1.693 123.049 121.223 0.221 0.000 2.365 160 L HA 0.494 4.834 4.340 0.000 0.000 0.273 160 L C -0.866 176.068 176.870 0.107 0.000 1.000 160 L CA -0.905 54.039 54.840 0.174 0.000 0.819 160 L CB 1.977 44.157 42.059 0.201 0.000 1.284 160 L HN 0.114 nan 8.230 nan 0.000 0.418 161 V N 4.853 124.808 119.914 0.069 0.000 2.483 161 V HA 0.427 4.547 4.120 0.000 0.000 0.297 161 V C -0.229 175.844 176.094 -0.035 0.000 1.027 161 V CA -0.604 61.712 62.300 0.028 0.000 0.855 161 V CB 2.105 33.961 31.823 0.056 0.000 0.995 161 V HN 0.409 nan 8.190 nan 0.000 0.424 162 I N 3.865 124.370 120.570 -0.108 0.000 2.331 162 I HA 0.480 4.650 4.170 0.000 0.000 0.292 162 I C 0.749 176.779 176.117 -0.146 0.000 0.998 162 I CA -0.468 60.700 61.300 -0.220 0.000 1.267 162 I CB 1.473 39.182 38.000 -0.485 0.000 1.386 162 I HN 0.704 nan 8.210 nan 0.000 0.476 163 A N 6.154 128.903 122.820 -0.118 0.000 2.666 163 A HA 0.159 4.479 4.320 0.000 0.000 0.312 163 A C 1.413 178.938 177.584 -0.098 0.000 1.471 163 A CA -0.344 51.644 52.037 -0.080 0.000 1.134 163 A CB -0.192 18.774 19.000 -0.055 0.000 1.129 163 A HN 0.784 nan 8.150 nan 0.000 0.539 164 E N 2.338 122.489 120.200 -0.082 0.000 2.085 164 E HA -0.231 4.120 4.350 0.000 0.000 0.194 164 E C 0.624 177.202 176.600 -0.038 0.000 0.994 164 E CA 1.845 58.229 56.400 -0.026 0.000 0.801 164 E CB 0.069 29.784 29.700 0.025 0.000 0.743 164 E HN 0.852 nan 8.360 nan 0.000 0.453 165 D N -0.846 119.430 120.400 -0.207 0.000 2.328 165 D HA 0.051 4.691 4.640 0.000 0.000 0.226 165 D C 0.595 176.583 176.300 -0.520 0.000 1.066 165 D CA 0.478 54.083 54.000 -0.659 0.000 0.861 165 D CB 0.250 40.801 40.800 -0.415 0.000 0.912 165 D HN 0.128 nan 8.370 nan 0.000 0.521 166 A N -0.134 122.538 122.820 -0.246 0.000 2.630 166 A HA 0.432 4.752 4.320 0.000 0.000 0.290 166 A C -0.023 177.515 177.584 -0.077 0.000 1.267 166 A CA -0.555 51.394 52.037 -0.147 0.000 0.950 166 A CB -0.281 18.664 19.000 -0.092 0.000 1.144 166 A HN 0.304 nan 8.150 nan 0.000 0.527 167 C N -1.172 118.109 119.300 -0.032 0.000 2.707 167 C HA 0.900 5.360 4.460 0.000 0.000 0.313 167 C C 0.343 175.433 174.990 0.168 0.000 1.209 167 C CA -0.457 58.617 59.018 0.093 0.000 1.635 167 C CB 1.609 29.442 27.740 0.154 0.000 2.206 167 C HN 0.471 nan 8.230 nan 0.000 0.485 168 S N 0.201 115.991 115.700 0.150 0.000 2.570 168 S HA 0.889 5.359 4.470 0.000 0.000 0.270 168 S C -0.931 173.740 174.600 0.118 0.000 1.149 168 S CA 0.084 58.342 58.200 0.097 0.000 0.837 168 S CB 1.553 64.776 63.200 0.038 0.000 1.124 168 S HN 1.256 nan 8.310 nan 0.000 0.465 169 A N 1.366 124.241 122.820 0.092 0.000 2.437 169 A HA 0.907 5.227 4.320 0.000 0.000 0.288 169 A C 1.070 178.684 177.584 0.050 0.000 1.201 169 A CA -0.005 52.080 52.037 0.080 0.000 0.795 169 A CB 0.252 19.326 19.000 0.123 0.000 1.359 169 A HN 1.495 nan 8.150 nan 0.000 0.435 170 A N -0.211 122.635 122.820 0.044 0.000 1.978 170 A HA 0.258 4.579 4.320 0.000 0.000 0.220 170 A C 1.222 178.830 177.584 0.040 0.000 1.170 170 A CA 2.238 54.310 52.037 0.058 0.000 0.636 170 A CB -0.731 18.301 19.000 0.054 0.000 0.810 170 A HN 2.096 nan 8.150 nan 0.000 0.448 171 S N -4.299 111.421 115.700 0.033 0.000 2.579 171 S HA 0.661 5.131 4.470 0.000 0.000 0.272 171 S C 0.627 175.240 174.600 0.022 0.000 1.141 171 S CA -0.004 58.207 58.200 0.018 0.000 0.843 171 S CB 1.429 64.641 63.200 0.021 0.000 1.122 171 S HN 1.043 nan 8.310 nan 0.000 0.468 172 A N 1.050 123.864 122.820 -0.010 0.000 1.940 172 A HA -0.108 4.212 4.320 0.000 0.000 0.219 172 A C 1.957 179.572 177.584 0.052 0.000 1.176 172 A CA 1.933 53.962 52.037 -0.012 0.000 0.631 172 A CB -1.109 17.856 19.000 -0.057 0.000 0.814 172 A HN 0.992 nan 8.150 nan 0.000 0.446 173 E N -0.361 119.861 120.200 0.036 0.000 2.077 173 E HA -0.270 4.080 4.350 0.000 0.000 0.193 173 E C 2.142 178.775 176.600 0.056 0.000 0.989 173 E CA 1.510 57.935 56.400 0.041 0.000 0.800 173 E CB -0.176 29.542 29.700 0.030 0.000 0.746 173 E HN 0.786 nan 8.360 nan 0.000 0.452 174 Q N -0.658 119.179 119.800 0.061 0.000 2.079 174 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 174 Q C 2.323 178.375 176.000 0.088 0.000 0.974 174 Q CA 1.328 57.165 55.803 0.057 0.000 0.840 174 Q CB -0.264 28.499 28.738 0.042 0.000 0.898 174 Q HN 0.465 nan 8.270 nan 0.000 0.430 175 H N 0.908 119.987 119.070 0.016 0.000 2.293 175 H HA -0.100 4.456 4.556 0.000 0.000 0.300 175 H C 1.431 176.783 175.328 0.039 0.000 1.082 175 H CA 1.611 57.684 56.048 0.043 0.000 1.308 175 H CB 0.325 30.113 29.762 0.044 0.000 1.375 175 H HN 0.202 nan 8.280 nan 0.000 0.495 176 N N 0.971 119.761 118.700 0.151 0.000 2.166 176 N HA -0.158 4.582 4.740 0.000 0.000 0.186 176 N C 1.861 177.322 175.510 -0.082 0.000 1.019 176 N CA 1.130 54.204 53.050 0.039 0.000 0.856 176 N CB -0.702 37.815 38.487 0.051 0.000 0.993 176 N HN 0.474 nan 8.380 nan 0.000 0.426 177 N N 0.369 119.043 118.700 -0.044 0.000 2.104 177 N HA -0.064 4.676 4.740 0.000 0.000 0.190 177 N C 1.456 176.914 175.510 -0.087 0.000 1.024 177 N CA 1.483 54.504 53.050 -0.048 0.000 0.853 177 N CB -0.088 38.426 38.487 0.044 0.000 1.008 177 N HN 0.013 nan 8.380 nan 0.000 0.424 178 S N -0.052 115.590 115.700 -0.096 0.000 2.371 178 S HA 0.014 4.484 4.470 0.000 0.000 0.224 178 S C 1.830 176.374 174.600 -0.094 0.000 1.029 178 S CA 0.568 58.658 58.200 -0.183 0.000 0.978 178 S CB -0.186 62.877 63.200 -0.229 0.000 0.833 178 S HN 0.307 nan 8.310 nan 0.000 0.466 179 I N 2.623 123.182 120.570 -0.018 0.000 2.264 179 I HA -0.179 3.991 4.170 0.000 0.000 0.248 179 I C 1.633 177.725 176.117 -0.041 0.000 1.111 179 I CA 1.473 62.792 61.300 0.032 0.000 1.382 179 I CB -1.434 36.489 38.000 -0.129 0.000 1.060 179 I HN 0.381 nan 8.210 nan 0.000 0.418 180 N N -1.014 117.575 118.700 -0.184 0.000 2.368 180 N HA -0.059 4.681 4.740 0.000 0.000 0.176 180 N C 1.403 176.761 175.510 -0.253 0.000 1.021 180 N CA 0.514 53.380 53.050 -0.307 0.000 0.888 180 N CB 0.132 38.263 38.487 -0.594 0.000 0.995 180 N HN 0.511 nan 8.380 nan 0.000 0.437 181 H N -1.429 117.613 119.070 -0.046 0.000 3.205 181 H HA 0.257 4.813 4.556 0.000 0.000 0.252 181 H C 1.077 176.337 175.328 -0.112 0.000 1.015 181 H CA -0.248 55.760 56.048 -0.066 0.000 1.192 181 H CB 1.019 30.746 29.762 -0.058 0.000 1.474 181 H HN 0.051 nan 8.280 nan 0.000 0.484 182 I N -0.318 120.207 120.570 -0.074 0.000 3.196 182 I HA -0.075 4.095 4.170 0.000 0.000 0.248 182 I C 1.510 177.496 176.117 -0.218 0.000 1.105 182 I CA 0.720 61.890 61.300 -0.217 0.000 1.482 182 I CB -1.050 36.709 38.000 -0.401 0.000 1.400 182 I HN 0.154 nan 8.210 nan 0.000 0.464 183 Y N 1.787 122.022 120.300 -0.108 0.000 2.207 183 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 183 Y C -0.348 175.479 175.900 -0.122 0.000 1.156 183 Y CA 1.519 59.547 58.100 -0.120 0.000 1.182 183 Y CB -2.442 35.958 38.460 -0.100 0.000 0.979 183 Y HN 0.233 nan 8.280 nan 0.000 0.521 184 P HA -0.139 nan 4.420 nan 0.000 0.219 184 P C 1.086 178.361 177.300 -0.042 0.000 1.146 184 P CA 1.739 64.845 63.100 0.009 0.000 0.808 184 P CB -0.007 31.700 31.700 0.012 0.000 0.779 185 R N -0.479 119.954 120.500 -0.111 0.000 2.240 185 R HA 0.134 4.474 4.340 0.000 0.000 0.203 185 R C 1.890 177.960 176.300 -0.384 0.000 1.011 185 R CA 0.933 56.919 56.100 -0.190 0.000 1.007 185 R CB -0.357 29.814 30.300 -0.215 0.000 0.911 185 R HN 0.358 nan 8.270 nan 0.000 0.468 186 I N -4.827 115.482 120.570 -0.436 0.000 4.240 186 I HA 0.474 4.644 4.170 0.000 0.000 0.331 186 I C 0.061 176.073 176.117 -0.174 0.000 1.381 186 I CA -0.484 60.369 61.300 -0.745 0.000 1.136 186 I CB 0.995 38.389 38.000 -1.010 0.000 1.137 186 I HN -0.143 nan 8.210 nan 0.000 0.411 187 A N 1.059 123.860 122.820 -0.031 0.000 2.610 187 A HA 0.728 5.048 4.320 0.000 0.000 0.291 187 A C -1.122 176.486 177.584 0.041 0.000 1.086 187 A CA -0.829 51.240 52.037 0.053 0.000 0.677 187 A CB 1.231 20.267 19.000 0.060 0.000 1.278 187 A HN 0.224 nan 8.150 nan 0.000 0.414 188 R N 0.328 120.854 120.500 0.044 0.000 2.229 188 R HA 0.526 4.866 4.340 0.000 0.000 0.328 188 R C -1.113 175.186 176.300 -0.001 0.000 1.009 188 R CA -0.406 55.710 56.100 0.027 0.000 0.864 188 R CB 1.471 31.794 30.300 0.038 0.000 1.085 188 R HN 0.407 nan 8.270 nan 0.000 0.453 189 V N 5.193 125.101 119.914 -0.010 0.000 2.383 189 V HA 0.450 4.570 4.120 0.000 0.000 0.275 189 V C 0.243 176.324 176.094 -0.021 0.000 1.036 189 V CA -0.508 61.769 62.300 -0.039 0.000 0.889 189 V CB 0.998 32.801 31.823 -0.033 0.000 0.985 189 V HN 0.663 nan 8.190 nan 0.000 0.459 190 R N 2.144 122.628 120.500 -0.027 0.000 2.817 190 R HA 0.565 4.906 4.340 0.000 0.000 0.268 190 R C -0.292 175.999 176.300 -0.016 0.000 1.027 190 R CA -0.669 55.424 56.100 -0.011 0.000 0.928 190 R CB 2.151 32.451 30.300 -0.000 0.000 1.228 190 R HN 0.765 nan 8.270 nan 0.000 0.469 191 S N -0.912 114.783 115.700 -0.008 0.000 2.632 191 S HA 0.160 4.630 4.470 0.000 0.000 0.267 191 S C 1.356 175.947 174.600 -0.016 0.000 1.276 191 S CA -0.727 57.464 58.200 -0.015 0.000 0.998 191 S CB 1.021 64.218 63.200 -0.005 0.000 0.953 191 S HN 0.273 nan 8.310 nan 0.000 0.547 192 V N 1.402 121.299 119.914 -0.027 0.000 2.332 192 V HA -0.184 3.936 4.120 0.000 0.000 0.248 192 V C 2.785 178.877 176.094 -0.004 0.000 1.055 192 V CA 2.437 64.728 62.300 -0.015 0.000 1.038 192 V CB -1.224 30.582 31.823 -0.029 0.000 0.651 192 V HN 1.065 nan 8.190 nan 0.000 0.450 193 E N 0.111 120.306 120.200 -0.008 0.000 2.077 193 E HA -0.276 4.074 4.350 0.000 0.000 0.193 193 E C 2.156 178.754 176.600 -0.004 0.000 0.989 193 E CA 1.715 58.112 56.400 -0.005 0.000 0.800 193 E CB -0.100 29.597 29.700 -0.004 0.000 0.746 193 E HN 0.723 nan 8.360 nan 0.000 0.452 194 E N 0.181 120.380 120.200 -0.001 0.000 2.077 194 E HA -0.177 4.173 4.350 0.000 0.000 0.193 194 E C 2.169 178.770 176.600 0.002 0.000 0.989 194 E CA 1.291 57.692 56.400 0.001 0.000 0.800 194 E CB -0.061 29.641 29.700 0.003 0.000 0.746 194 E HN 0.384 nan 8.360 nan 0.000 0.452 195 I N 0.808 121.383 120.570 0.008 0.000 2.202 195 I HA -0.268 3.902 4.170 0.000 0.000 0.242 195 I C 2.251 178.366 176.117 -0.003 0.000 1.091 195 I CA 0.897 62.208 61.300 0.018 0.000 1.368 195 I CB -0.178 37.852 38.000 0.050 0.000 1.058 195 I HN 0.097 nan 8.210 nan 0.000 0.410 196 L N 0.560 121.780 121.223 -0.005 0.000 2.042 196 L HA -0.248 4.092 4.340 0.000 0.000 0.210 196 L C 2.208 179.055 176.870 -0.038 0.000 1.076 196 L CA 1.301 56.126 54.840 -0.026 0.000 0.749 196 L CB -0.774 41.276 42.059 -0.015 0.000 0.893 196 L HN 0.340 nan 8.230 nan 0.000 0.432 197 N N 0.063 118.748 118.700 -0.025 0.000 2.309 197 N HA -0.101 4.639 4.740 0.000 0.000 0.182 197 N C 1.740 177.233 175.510 -0.029 0.000 1.018 197 N CA 1.356 54.392 53.050 -0.024 0.000 0.876 197 N CB -0.162 38.316 38.487 -0.014 0.000 0.972 197 N HN 0.316 nan 8.380 nan 0.000 0.434 198 A N 0.280 123.083 122.820 -0.029 0.000 2.072 198 A HA 0.161 4.481 4.320 0.000 0.000 0.216 198 A C 1.217 178.769 177.584 -0.054 0.000 1.156 198 A CA 0.182 52.202 52.037 -0.028 0.000 0.701 198 A CB -0.068 18.926 19.000 -0.011 0.000 0.816 198 A HN 0.109 nan 8.150 nan 0.000 0.458 199 L N 0.000 121.169 121.223 -0.090 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 199 L CB 0.000 41.892 42.059 -0.279 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502