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 1vhl_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.618 174.600 0.030 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 1 L N 3.896 125.150 121.223 0.051 0.000 2.315 1 L HA 0.453 4.794 4.340 0.002 0.000 0.283 1 L C -0.202 176.829 176.870 0.269 0.000 1.089 1 L CA 0.083 55.000 54.840 0.128 0.000 0.833 1 L CB 0.522 42.632 42.059 0.085 0.000 1.170 1 L HN 0.318 nan 8.230 nan 0.000 0.442 2 R N 3.165 123.815 120.500 0.250 0.000 2.711 2 R HA 0.284 4.625 4.340 0.002 0.000 0.284 2 R C -1.119 175.247 176.300 0.110 0.000 0.968 2 R CA -0.961 55.273 56.100 0.224 0.000 0.924 2 R CB 2.152 32.496 30.300 0.074 0.000 1.162 2 R HN 0.330 nan 8.270 nan 0.000 0.465 3 Y N 2.339 122.505 120.300 -0.222 0.000 2.359 3 Y HA 0.254 4.805 4.550 0.002 0.000 0.330 3 Y C -0.108 175.633 175.900 -0.265 0.000 1.143 3 Y CA 0.030 57.755 58.100 -0.625 0.000 1.318 3 Y CB 0.599 38.610 38.460 -0.748 0.000 1.234 3 Y HN 0.416 nan 8.280 nan 0.000 0.522 4 I N 7.028 127.228 120.570 -0.616 0.000 2.355 4 I HA 0.248 4.419 4.170 0.002 0.000 0.288 4 I C -1.090 174.790 176.117 -0.395 0.000 0.999 4 I CA -0.869 60.227 61.300 -0.340 0.000 1.163 4 I CB 1.213 39.056 38.000 -0.262 0.000 1.316 4 I HN 0.255 nan 8.210 nan 0.000 0.454 5 V N 6.236 126.014 119.914 -0.227 0.000 2.333 5 V HA 0.482 4.603 4.120 0.002 0.000 0.274 5 V C 0.620 176.646 176.094 -0.112 0.000 1.028 5 V CA -0.541 61.574 62.300 -0.308 0.000 0.851 5 V CB 1.264 32.756 31.823 -0.552 0.000 1.000 5 V HN 0.817 nan 8.190 nan 0.000 0.456 6 A N 5.529 128.310 122.820 -0.066 0.000 2.363 6 A HA 0.745 5.066 4.320 0.002 0.000 0.270 6 A C -0.713 176.798 177.584 -0.121 0.000 1.121 6 A CA -0.307 51.695 52.037 -0.059 0.000 0.800 6 A CB 0.676 19.629 19.000 -0.079 0.000 1.052 6 A HN 0.807 nan 8.150 nan 0.000 0.493 7 L N 2.288 123.422 121.223 -0.148 0.000 2.313 7 L HA 0.738 5.079 4.340 0.002 0.000 0.283 7 L C 0.052 176.846 176.870 -0.125 0.000 1.013 7 L CA 0.394 55.171 54.840 -0.105 0.000 0.816 7 L CB 1.968 43.982 42.059 -0.075 0.000 1.236 7 L HN 0.760 nan 8.230 nan 0.000 0.419 8 T N 2.797 117.304 114.554 -0.079 0.000 2.883 8 T HA 0.943 5.294 4.350 0.002 0.000 0.296 8 T C -0.753 173.927 174.700 -0.035 0.000 1.117 8 T CA -0.110 61.944 62.100 -0.078 0.000 1.006 8 T CB 1.602 70.414 68.868 -0.093 0.000 1.191 8 T HN 0.982 nan 8.240 nan 0.000 0.508 9 G N -0.040 108.741 108.800 -0.031 0.000 2.466 9 G HA2 0.573 4.534 3.960 0.002 0.000 0.291 9 G HA3 0.573 4.534 3.960 0.002 0.000 0.291 9 G C -0.368 174.524 174.900 -0.014 0.000 1.460 9 G CA -0.053 45.039 45.100 -0.012 0.000 0.791 9 G HN 0.933 nan 8.290 nan 0.000 0.505 10 G N -1.096 107.700 108.800 -0.006 0.000 2.543 10 G HA2 0.528 4.489 3.960 0.002 0.000 0.290 10 G HA3 0.528 4.489 3.960 0.002 0.000 0.290 10 G C 0.171 175.071 174.900 -0.001 0.000 1.310 10 G CA -0.806 44.291 45.100 -0.005 0.000 1.025 10 G HN 0.923 nan 8.290 nan 0.000 0.502 11 I N 0.244 120.815 120.570 0.002 0.000 2.683 11 I HA 0.301 4.472 4.170 0.002 0.000 0.286 11 I C 1.408 177.532 176.117 0.011 0.000 1.175 11 I CA 1.647 62.951 61.300 0.008 0.000 1.429 11 I CB 0.436 38.443 38.000 0.012 0.000 1.371 11 I HN 1.013 nan 8.210 nan 0.000 0.569 12 G N 3.973 112.781 108.800 0.013 0.000 2.148 12 G HA2 -0.322 3.639 3.960 0.002 0.000 0.254 12 G HA3 -0.322 3.639 3.960 0.002 0.000 0.254 12 G C 0.759 175.667 174.900 0.013 0.000 0.981 12 G CA 0.629 45.738 45.100 0.014 0.000 0.670 12 G HN 0.869 nan 8.290 nan 0.000 0.528 13 S N -0.703 115.005 115.700 0.013 0.000 2.501 13 S HA 0.416 4.887 4.470 0.002 0.000 0.220 13 S C 2.039 176.651 174.600 0.021 0.000 0.997 13 S CA 1.166 59.375 58.200 0.015 0.000 0.919 13 S CB 0.290 63.498 63.200 0.014 0.000 0.778 13 S HN 2.313 nan 8.310 nan 0.000 0.523 14 G N 1.966 110.778 108.800 0.020 0.000 2.212 14 G HA2 -0.262 3.699 3.960 0.002 0.000 0.255 14 G HA3 -0.262 3.699 3.960 0.002 0.000 0.255 14 G C 0.548 175.468 174.900 0.034 0.000 1.062 14 G CA 0.377 45.492 45.100 0.025 0.000 0.815 14 G HN 0.473 nan 8.290 nan 0.000 0.497 15 K N 0.389 120.807 120.400 0.030 0.000 2.059 15 K HA -0.201 4.120 4.320 0.002 0.000 0.212 15 K C 2.973 179.604 176.600 0.052 0.000 1.050 15 K CA 2.085 58.395 56.287 0.037 0.000 0.927 15 K CB -0.262 32.247 32.500 0.014 0.000 0.714 15 K HN 0.765 nan 8.250 nan 0.000 0.447 16 S N 0.285 116.009 115.700 0.040 0.000 2.383 16 S HA -0.169 4.302 4.470 0.002 0.000 0.229 16 S C 2.015 176.647 174.600 0.055 0.000 1.030 16 S CA 1.890 60.117 58.200 0.044 0.000 1.002 16 S CB -0.686 62.533 63.200 0.031 0.000 0.829 16 S HN 0.197 nan 8.310 nan 0.000 0.467 17 T N 2.185 116.768 114.554 0.049 0.000 2.708 17 T HA -0.036 4.315 4.350 0.002 0.000 0.266 17 T C 1.908 176.648 174.700 0.068 0.000 1.037 17 T CA 1.570 63.698 62.100 0.045 0.000 1.146 17 T CB -0.625 68.263 68.868 0.034 0.000 0.865 17 T HN 0.322 nan 8.240 nan 0.000 0.435 18 V N 1.690 121.664 119.914 0.099 0.000 2.307 18 V HA -0.135 3.986 4.120 0.002 0.000 0.245 18 V C 2.907 179.170 176.094 0.281 0.000 1.045 18 V CA 1.637 64.043 62.300 0.176 0.000 1.024 18 V CB -1.247 30.700 31.823 0.206 0.000 0.651 18 V HN 0.524 nan 8.190 nan 0.000 0.449 19 A N 0.496 123.447 122.820 0.218 0.000 1.940 19 A HA -0.246 4.075 4.320 0.002 0.000 0.219 19 A C 2.039 179.740 177.584 0.195 0.000 1.176 19 A CA 2.151 54.319 52.037 0.218 0.000 0.631 19 A CB -0.700 18.369 19.000 0.115 0.000 0.814 19 A HN 0.593 nan 8.150 nan 0.000 0.446 20 N N 0.427 119.200 118.700 0.122 0.000 2.188 20 N HA -0.072 4.669 4.740 0.002 0.000 0.184 20 N C 1.830 177.374 175.510 0.057 0.000 1.018 20 N CA 1.491 54.587 53.050 0.077 0.000 0.858 20 N CB -0.589 37.925 38.487 0.044 0.000 0.989 20 N HN 0.476 nan 8.380 nan 0.000 0.426 21 A N 0.187 123.028 122.820 0.036 0.000 1.902 21 A HA -0.075 4.246 4.320 0.002 0.000 0.217 21 A C 1.985 179.496 177.584 -0.123 0.000 1.181 21 A CA 0.977 52.967 52.037 -0.077 0.000 0.623 21 A CB -0.863 18.044 19.000 -0.154 0.000 0.818 21 A HN 0.188 nan 8.150 nan 0.000 0.443 22 F N 0.133 120.094 119.950 0.017 0.000 2.146 22 F HA -0.065 4.462 4.527 0.001 0.000 0.298 22 F C 2.786 178.564 175.800 -0.036 0.000 1.096 22 F CA 1.053 59.063 58.000 0.018 0.000 1.275 22 F CB -0.443 38.628 39.000 0.118 0.000 1.008 22 F HN 0.256 nan 8.300 nan 0.000 0.480 23 A N -0.126 122.788 122.820 0.156 0.000 1.933 23 A HA -0.199 4.122 4.320 0.002 0.000 0.218 23 A C 1.886 179.477 177.584 0.012 0.000 1.175 23 A CA 2.047 54.125 52.037 0.069 0.000 0.628 23 A CB -0.801 18.235 19.000 0.060 0.000 0.814 23 A HN 0.269 nan 8.150 nan 0.000 0.444 24 D N -0.144 120.250 120.400 -0.010 0.000 2.218 24 D HA -0.073 4.568 4.640 0.002 0.000 0.204 24 D C 1.430 177.686 176.300 -0.073 0.000 0.976 24 D CA 0.796 54.772 54.000 -0.040 0.000 0.853 24 D CB -0.242 40.528 40.800 -0.050 0.000 0.939 24 D HN 0.447 nan 8.370 nan 0.000 0.481 25 L N -0.527 120.618 121.223 -0.129 0.000 2.645 25 L HA 0.180 4.522 4.340 0.002 0.000 0.235 25 L C 1.202 177.999 176.870 -0.122 0.000 1.150 25 L CA 0.180 54.886 54.840 -0.223 0.000 0.911 25 L CB -0.091 41.621 42.059 -0.578 0.000 1.077 25 L HN 0.110 nan 8.230 nan 0.000 0.438 26 G N 0.315 109.086 108.800 -0.048 0.000 2.137 26 G HA2 -0.218 3.743 3.960 0.002 0.000 0.237 26 G HA3 -0.218 3.743 3.960 0.002 0.000 0.237 26 G C 0.070 174.957 174.900 -0.021 0.000 1.002 26 G CA -0.449 44.643 45.100 -0.013 0.000 0.702 26 G HN 0.136 nan 8.290 nan 0.000 0.515 27 I N 0.711 121.265 120.570 -0.027 0.000 2.385 27 I HA 0.257 4.428 4.170 0.002 0.000 0.294 27 I C 0.531 176.618 176.117 -0.049 0.000 0.988 27 I CA -1.328 59.916 61.300 -0.094 0.000 1.265 27 I CB 0.993 38.931 38.000 -0.104 0.000 1.388 27 I HN 0.083 nan 8.210 nan 0.000 0.480 28 N N 4.179 122.835 118.700 -0.073 0.000 2.452 28 N HA 0.192 4.933 4.740 0.002 0.000 0.266 28 N C -0.562 174.942 175.510 -0.011 0.000 1.175 28 N CA -0.014 53.016 53.050 -0.033 0.000 0.945 28 N CB 0.861 39.322 38.487 -0.042 0.000 1.063 28 N HN 0.281 nan 8.380 nan 0.000 0.472 29 V N 4.176 124.103 119.914 0.021 0.000 2.427 29 V HA 0.340 4.461 4.120 0.002 0.000 0.286 29 V C -0.083 176.048 176.094 0.061 0.000 1.034 29 V CA -0.565 61.765 62.300 0.049 0.000 0.893 29 V CB 1.090 32.950 31.823 0.062 0.000 0.982 29 V HN 0.533 nan 8.190 nan 0.000 0.452 30 I N 4.120 124.752 120.570 0.104 0.000 2.437 30 I HA 0.363 4.534 4.170 0.002 0.000 0.279 30 I C -0.313 175.941 176.117 0.229 0.000 1.028 30 I CA -0.485 60.901 61.300 0.142 0.000 1.142 30 I CB 1.357 39.429 38.000 0.121 0.000 1.266 30 I HN 0.574 nan 8.210 nan 0.000 0.461 31 D N 5.018 125.504 120.400 0.143 0.000 2.274 31 D HA 0.397 5.039 4.640 0.002 0.000 0.239 31 D C 0.994 177.361 176.300 0.112 0.000 1.104 31 D CA -0.223 53.837 54.000 0.101 0.000 0.840 31 D CB 2.229 43.065 40.800 0.059 0.000 1.100 31 D HN 0.591 nan 8.370 nan 0.000 0.477 32 A N 4.221 127.096 122.820 0.092 0.000 1.978 32 A HA -0.197 4.124 4.320 0.002 0.000 0.220 32 A C 1.599 179.219 177.584 0.060 0.000 1.170 32 A CA 1.337 53.438 52.037 0.105 0.000 0.636 32 A CB -0.065 18.947 19.000 0.021 0.000 0.810 32 A HN 0.583 nan 8.150 nan 0.000 0.448 33 D N -0.259 120.160 120.400 0.032 0.000 2.194 33 D HA -0.023 4.619 4.640 0.002 0.000 0.204 33 D C 1.865 178.185 176.300 0.034 0.000 0.964 33 D CA 0.802 54.818 54.000 0.026 0.000 0.846 33 D CB -0.214 40.593 40.800 0.013 0.000 0.962 33 D HN 0.539 nan 8.370 nan 0.000 0.490 34 I N 0.867 121.461 120.570 0.041 0.000 2.252 34 I HA -0.194 3.977 4.170 0.002 0.000 0.245 34 I C 2.277 178.421 176.117 0.046 0.000 1.102 34 I CA 0.505 61.830 61.300 0.041 0.000 1.385 34 I CB -0.044 37.982 38.000 0.044 0.000 1.064 34 I HN -0.036 nan 8.210 nan 0.000 0.414 35 I N 1.329 121.935 120.570 0.060 0.000 2.208 35 I HA -0.292 3.879 4.170 0.002 0.000 0.245 35 I C 2.889 179.032 176.117 0.045 0.000 1.097 35 I CA 1.747 63.082 61.300 0.058 0.000 1.363 35 I CB -1.274 36.775 38.000 0.081 0.000 1.051 35 I HN 0.197 nan 8.210 nan 0.000 0.413 36 A N 0.914 123.761 122.820 0.046 0.000 1.940 36 A HA -0.206 4.115 4.320 0.002 0.000 0.219 36 A C 2.421 180.023 177.584 0.030 0.000 1.176 36 A CA 1.443 53.502 52.037 0.037 0.000 0.631 36 A CB -0.530 18.491 19.000 0.036 0.000 0.814 36 A HN 0.389 nan 8.150 nan 0.000 0.446 37 R N -0.899 119.619 120.500 0.030 0.000 2.119 37 R HA -0.035 4.306 4.340 0.002 0.000 0.222 37 R C 2.327 178.643 176.300 0.027 0.000 1.088 37 R CA 1.191 57.307 56.100 0.027 0.000 0.984 37 R CB -0.254 30.060 30.300 0.025 0.000 0.884 37 R HN 0.648 nan 8.270 nan 0.000 0.447 38 Q N 0.467 120.284 119.800 0.028 0.000 2.167 38 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 38 Q C 2.169 178.181 176.000 0.021 0.000 0.970 38 Q CA 1.670 57.489 55.803 0.026 0.000 0.855 38 Q CB 0.045 28.800 28.738 0.030 0.000 0.911 38 Q HN 0.335 nan 8.270 nan 0.000 0.438 39 V N -1.824 118.101 119.914 0.019 0.000 3.141 39 V HA -0.041 4.081 4.120 0.002 0.000 0.265 39 V C 1.598 177.706 176.094 0.022 0.000 1.126 39 V CA 1.073 63.381 62.300 0.012 0.000 1.141 39 V CB -0.321 31.504 31.823 0.003 0.000 0.743 39 V HN 0.264 nan 8.190 nan 0.000 0.492 40 V N -2.847 117.084 119.914 0.030 0.000 3.319 40 V HA 0.442 4.564 4.120 0.002 0.000 0.317 40 V C 0.685 176.803 176.094 0.040 0.000 1.411 40 V CA -0.604 61.721 62.300 0.041 0.000 1.112 40 V CB -0.874 30.976 31.823 0.045 0.000 1.031 40 V HN 0.510 nan 8.190 nan 0.000 0.448 41 E N 2.139 122.358 120.200 0.032 0.000 2.409 41 E HA 0.242 4.593 4.350 0.002 0.000 0.257 41 E C -2.359 174.262 176.600 0.035 0.000 1.150 41 E CA -1.647 54.771 56.400 0.030 0.000 0.942 41 E CB 0.215 29.930 29.700 0.024 0.000 0.979 41 E HN 0.296 nan 8.360 nan 0.000 0.447 42 P HA -0.043 nan 4.420 nan 0.000 0.265 42 P C 0.464 177.784 177.300 0.032 0.000 1.193 42 P CA 0.975 64.097 63.100 0.037 0.000 0.765 42 P CB 0.469 32.188 31.700 0.031 0.000 0.823 43 G N 1.539 110.361 108.800 0.037 0.000 2.234 43 G HA2 -0.187 3.774 3.960 0.002 0.000 0.235 43 G HA3 -0.187 3.774 3.960 0.002 0.000 0.235 43 G C 0.394 175.309 174.900 0.025 0.000 0.997 43 G CA -0.001 45.114 45.100 0.025 0.000 0.623 43 G HN 0.857 nan 8.290 nan 0.000 0.514 44 A N 1.181 124.021 122.820 0.035 0.000 2.450 44 A HA 0.679 5.000 4.320 0.002 0.000 0.255 44 A C -0.141 177.477 177.584 0.058 0.000 1.096 44 A CA -0.136 51.921 52.037 0.033 0.000 0.778 44 A CB 0.585 19.604 19.000 0.031 0.000 1.031 44 A HN 0.110 nan 8.150 nan 0.000 0.494 45 P HA -0.254 nan 4.420 nan 0.000 0.216 45 P C 1.728 179.095 177.300 0.111 0.000 1.157 45 P CA 2.505 65.646 63.100 0.068 0.000 0.880 45 P CB 0.088 31.806 31.700 0.031 0.000 0.791 46 A N -0.838 122.028 122.820 0.076 0.000 1.917 46 A HA -0.222 4.099 4.320 0.002 0.000 0.219 46 A C 2.189 179.850 177.584 0.128 0.000 1.182 46 A CA 1.760 53.846 52.037 0.082 0.000 0.633 46 A CB -1.667 17.358 19.000 0.043 0.000 0.819 46 A HN 0.163 nan 8.150 nan 0.000 0.448 47 L N -0.903 120.391 121.223 0.119 0.000 1.994 47 L HA -0.169 4.172 4.340 0.002 0.000 0.208 47 L C 2.369 179.327 176.870 0.147 0.000 1.071 47 L CA 2.868 57.782 54.840 0.123 0.000 0.745 47 L CB -0.935 41.183 42.059 0.098 0.000 0.892 47 L HN 0.643 nan 8.230 nan 0.000 0.431 48 H N -0.748 118.373 119.070 0.086 0.000 2.387 48 H HA -0.049 4.508 4.556 0.001 0.000 0.299 48 H C 2.016 177.421 175.328 0.128 0.000 1.090 48 H CA 1.587 57.688 56.048 0.089 0.000 1.332 48 H CB -0.005 29.796 29.762 0.066 0.000 1.386 48 H HN 0.428 nan 8.280 nan 0.000 0.516 49 A N 0.398 123.318 122.820 0.167 0.000 1.930 49 A HA -0.078 4.243 4.320 0.002 0.000 0.217 49 A C 2.484 180.237 177.584 0.282 0.000 1.175 49 A CA 1.459 53.625 52.037 0.215 0.000 0.627 49 A CB -0.678 18.483 19.000 0.268 0.000 0.815 49 A HN 0.519 nan 8.150 nan 0.000 0.443 50 I N -0.411 120.330 120.570 0.285 0.000 2.252 50 I HA -0.248 3.923 4.170 0.002 0.000 0.245 50 I C 2.936 179.205 176.117 0.253 0.000 1.102 50 I CA 0.998 62.531 61.300 0.389 0.000 1.385 50 I CB -0.230 37.965 38.000 0.324 0.000 1.064 50 I HN 0.355 nan 8.210 nan 0.000 0.414 51 A N 0.258 123.128 122.820 0.082 0.000 1.930 51 A HA -0.288 4.033 4.320 0.002 0.000 0.217 51 A C 1.972 179.516 177.584 -0.066 0.000 1.175 51 A CA 2.217 54.257 52.037 0.006 0.000 0.627 51 A CB -0.694 18.279 19.000 -0.045 0.000 0.815 51 A HN 0.477 nan 8.150 nan 0.000 0.443 52 D N -1.718 118.582 120.400 -0.167 0.000 2.144 52 D HA -0.201 4.440 4.640 0.002 0.000 0.199 52 D C 1.717 177.938 176.300 -0.132 0.000 0.984 52 D CA 1.691 55.597 54.000 -0.156 0.000 0.834 52 D CB -0.166 40.539 40.800 -0.159 0.000 0.955 52 D HN 0.670 nan 8.370 nan 0.000 0.465 53 H N -1.822 117.074 119.070 -0.290 0.000 2.317 53 H HA 0.057 4.614 4.556 0.001 0.000 0.304 53 H C 1.322 176.276 175.328 -0.624 0.000 1.067 53 H CA 1.674 57.330 56.048 -0.653 0.000 1.352 53 H CB -0.109 28.840 29.762 -1.356 0.000 1.398 53 H HN 0.146 nan 8.280 nan 0.000 0.510 54 F N -0.430 119.444 119.950 -0.127 0.000 2.530 54 F HA 0.336 4.865 4.527 0.003 0.000 0.292 54 F C 1.176 176.915 175.800 -0.101 0.000 1.109 54 F CA 0.883 58.816 58.000 -0.112 0.000 1.450 54 F CB 0.729 39.721 39.000 -0.012 0.000 1.114 54 F HN 0.399 nan 8.300 nan 0.000 0.560 55 G N -0.807 108.040 108.800 0.079 0.000 2.348 55 G HA2 0.286 4.247 3.960 0.002 0.000 0.606 55 G HA3 0.286 4.247 3.960 0.002 0.000 0.606 55 G C 0.288 175.204 174.900 0.027 0.000 1.466 55 G CA -0.610 44.505 45.100 0.025 0.000 0.950 55 G HN 0.213 nan 8.290 nan 0.000 0.657 56 A N 0.591 123.415 122.820 0.006 0.000 2.125 56 A HA -0.021 4.300 4.320 0.002 0.000 0.219 56 A C 2.068 179.663 177.584 0.017 0.000 1.156 56 A CA 2.006 54.048 52.037 0.009 0.000 0.671 56 A CB -0.460 18.544 19.000 0.007 0.000 0.794 56 A HN 1.379 nan 8.150 nan 0.000 0.459 57 N N -0.744 117.966 118.700 0.017 0.000 2.521 57 N HA -0.059 4.682 4.740 0.002 0.000 0.188 57 N C 1.023 176.541 175.510 0.014 0.000 1.146 57 N CA 0.526 53.584 53.050 0.013 0.000 0.893 57 N CB -0.240 38.252 38.487 0.009 0.000 0.975 57 N HN 0.314 nan 8.380 nan 0.000 0.451 58 M N 0.386 120.002 119.600 0.026 0.000 2.492 58 M HA 0.164 4.646 4.480 0.002 0.000 0.262 58 M C 0.171 176.485 176.300 0.023 0.000 1.090 58 M CA 0.359 55.672 55.300 0.021 0.000 1.110 58 M CB -0.124 32.510 32.600 0.056 0.000 1.407 58 M HN 0.021 nan 8.290 nan 0.000 0.470 59 I N 0.031 120.617 120.570 0.027 0.000 2.378 59 I HA 0.421 4.592 4.170 0.002 0.000 0.291 59 I C 0.550 176.681 176.117 0.023 0.000 0.992 59 I CA -1.245 60.073 61.300 0.030 0.000 1.154 59 I CB 0.529 38.553 38.000 0.039 0.000 1.315 59 I HN -0.078 nan 8.210 nan 0.000 0.448 60 A N 4.664 127.496 122.820 0.021 0.000 2.267 60 A HA 0.613 4.934 4.320 0.002 0.000 0.271 60 A C 1.379 178.974 177.584 0.019 0.000 1.131 60 A CA 0.416 52.463 52.037 0.016 0.000 0.818 60 A CB 0.179 19.188 19.000 0.014 0.000 1.118 60 A HN 0.886 nan 8.150 nan 0.000 0.501 61 A N -0.221 122.609 122.820 0.016 0.000 1.972 61 A HA -0.099 4.222 4.320 0.002 0.000 0.219 61 A C 1.369 178.963 177.584 0.018 0.000 1.169 61 A CA 1.982 54.029 52.037 0.016 0.000 0.635 61 A CB -0.657 18.351 19.000 0.013 0.000 0.810 61 A HN 0.875 nan 8.150 nan 0.000 0.446 62 D N -2.030 118.380 120.400 0.017 0.000 2.349 62 D HA 0.255 4.897 4.640 0.002 0.000 0.224 62 D C 1.145 177.458 176.300 0.022 0.000 1.029 62 D CA 0.911 54.922 54.000 0.017 0.000 0.879 62 D CB -0.599 40.210 40.800 0.015 0.000 0.906 62 D HN 0.766 nan 8.370 nan 0.000 0.528 63 G N -0.017 108.798 108.800 0.026 0.000 2.176 63 G HA2 -0.259 3.702 3.960 0.002 0.000 0.253 63 G HA3 -0.259 3.702 3.960 0.002 0.000 0.253 63 G C 0.463 175.383 174.900 0.034 0.000 0.979 63 G CA 0.523 45.643 45.100 0.033 0.000 0.641 63 G HN 0.798 nan 8.290 nan 0.000 0.530 64 T N -1.354 113.217 114.554 0.028 0.000 2.918 64 T HA 0.695 5.046 4.350 0.002 0.000 0.283 64 T C 0.402 175.118 174.700 0.027 0.000 1.001 64 T CA -0.430 61.687 62.100 0.027 0.000 1.041 64 T CB 2.369 71.249 68.868 0.021 0.000 1.028 64 T HN 1.122 nan 8.240 nan 0.000 0.511 65 L N 1.864 123.103 121.223 0.027 0.000 2.410 65 L HA 0.239 4.580 4.340 0.002 0.000 0.273 65 L C 0.301 177.178 176.870 0.011 0.000 1.152 65 L CA 0.219 55.073 54.840 0.023 0.000 0.855 65 L CB 0.272 42.347 42.059 0.026 0.000 1.129 65 L HN 0.598 nan 8.230 nan 0.000 0.463 66 Q N 5.793 125.595 119.800 0.004 0.000 2.553 66 Q HA 0.137 4.478 4.340 0.002 0.000 0.221 66 Q C 0.890 176.878 176.000 -0.020 0.000 1.219 66 Q CA -0.015 55.785 55.803 -0.006 0.000 0.955 66 Q CB 0.438 29.172 28.738 -0.007 0.000 1.399 66 Q HN 0.751 nan 8.270 nan 0.000 0.551 67 R N 0.864 121.355 120.500 -0.016 0.000 2.096 67 R HA -0.172 4.170 4.340 0.002 0.000 0.240 67 R C 1.849 178.128 176.300 -0.035 0.000 1.139 67 R CA 1.490 57.576 56.100 -0.023 0.000 0.952 67 R CB 0.021 30.315 30.300 -0.010 0.000 0.854 67 R HN 0.418 nan 8.270 nan 0.000 0.436 68 R N 0.343 120.827 120.500 -0.027 0.000 2.092 68 R HA -0.040 4.302 4.340 0.002 0.000 0.231 68 R C 2.388 178.660 176.300 -0.046 0.000 1.119 68 R CA 1.203 57.285 56.100 -0.030 0.000 0.970 68 R CB -0.408 29.881 30.300 -0.019 0.000 0.864 68 R HN 0.237 nan 8.270 nan 0.000 0.440 69 A N 1.698 124.489 122.820 -0.048 0.000 1.877 69 A HA -0.169 4.152 4.320 0.002 0.000 0.216 69 A C 2.137 179.649 177.584 -0.120 0.000 1.186 69 A CA 1.119 53.119 52.037 -0.062 0.000 0.620 69 A CB -0.478 18.495 19.000 -0.045 0.000 0.822 69 A HN 0.221 nan 8.150 nan 0.000 0.443 70 L N -0.094 121.039 121.223 -0.149 0.000 2.017 70 L HA -0.133 4.208 4.340 0.002 0.000 0.208 70 L C 2.431 179.156 176.870 -0.243 0.000 1.073 70 L CA 1.945 56.617 54.840 -0.280 0.000 0.745 70 L CB -0.683 41.246 42.059 -0.216 0.000 0.894 70 L HN 0.345 nan 8.230 nan 0.000 0.432 71 R N -0.547 119.875 120.500 -0.131 0.000 2.091 71 R HA -0.197 4.144 4.340 0.002 0.000 0.238 71 R C 2.249 178.504 176.300 -0.076 0.000 1.136 71 R CA 1.499 57.548 56.100 -0.085 0.000 0.959 71 R CB -0.556 29.717 30.300 -0.046 0.000 0.856 71 R HN 0.491 nan 8.270 nan 0.000 0.437 72 E N 0.721 120.878 120.200 -0.073 0.000 2.160 72 E HA -0.198 4.153 4.350 0.002 0.000 0.195 72 E C 1.732 178.302 176.600 -0.049 0.000 0.991 72 E CA 1.147 57.518 56.400 -0.049 0.000 0.810 72 E CB 0.142 29.817 29.700 -0.041 0.000 0.742 72 E HN 0.158 nan 8.360 nan 0.000 0.466 73 R N 0.266 120.704 120.500 -0.103 0.000 2.236 73 R HA -0.000 4.341 4.340 0.002 0.000 0.208 73 R C 2.303 178.600 176.300 -0.005 0.000 1.036 73 R CA 0.714 56.774 56.100 -0.066 0.000 1.001 73 R CB -0.201 29.999 30.300 -0.166 0.000 0.896 73 R HN 0.440 nan 8.270 nan 0.000 0.464 74 I N -4.646 115.895 120.570 -0.047 0.000 4.070 74 I HA 0.047 4.218 4.170 0.002 0.000 0.328 74 I C 2.145 178.282 176.117 0.033 0.000 1.298 74 I CA -0.098 61.225 61.300 0.039 0.000 1.173 74 I CB -0.378 37.642 38.000 0.034 0.000 1.051 74 I HN -0.191 nan 8.210 nan 0.000 0.409 75 F N 2.812 122.767 119.950 0.008 0.000 2.091 75 F HA -0.063 4.465 4.527 0.002 0.000 0.299 75 F C 2.251 178.063 175.800 0.021 0.000 1.103 75 F CA 1.549 59.556 58.000 0.011 0.000 1.228 75 F CB -0.435 38.566 39.000 0.002 0.000 0.984 75 F HN 0.381 nan 8.300 nan 0.000 0.477 76 A N -0.989 121.846 122.820 0.025 0.000 2.430 76 A HA 0.298 4.620 4.320 0.002 0.000 0.243 76 A C 0.528 178.135 177.584 0.039 0.000 1.254 76 A CA 0.182 52.235 52.037 0.027 0.000 0.914 76 A CB -0.517 18.496 19.000 0.021 0.000 0.998 76 A HN 0.460 nan 8.150 nan 0.000 0.515 77 N N 0.513 119.247 118.700 0.056 0.000 2.626 77 N HA 0.300 5.041 4.740 0.002 0.000 0.242 77 N C -2.502 173.061 175.510 0.089 0.000 1.005 77 N CA -1.795 51.300 53.050 0.075 0.000 0.905 77 N CB 1.739 40.287 38.487 0.101 0.000 1.128 77 N HN -0.125 nan 8.380 nan 0.000 0.512 78 P HA -0.104 nan 4.420 nan 0.000 0.215 78 P C 0.743 178.100 177.300 0.095 0.000 1.153 78 P CA 1.327 64.469 63.100 0.070 0.000 0.853 78 P CB 0.528 32.257 31.700 0.049 0.000 0.788 79 E N -0.205 120.054 120.200 0.097 0.000 2.085 79 E HA -0.204 4.147 4.350 0.002 0.000 0.194 79 E C 1.906 178.618 176.600 0.188 0.000 0.994 79 E CA 0.926 57.398 56.400 0.118 0.000 0.801 79 E CB -0.476 29.278 29.700 0.091 0.000 0.743 79 E HN 0.353 nan 8.360 nan 0.000 0.453 80 E N 0.941 121.269 120.200 0.212 0.000 2.152 80 E HA -0.136 4.215 4.350 0.002 0.000 0.192 80 E C 1.904 178.733 176.600 0.381 0.000 0.983 80 E CA 0.599 57.208 56.400 0.347 0.000 0.818 80 E CB -0.084 29.881 29.700 0.442 0.000 0.758 80 E HN 0.196 nan 8.360 nan 0.000 0.467 81 K N 0.883 121.427 120.400 0.239 0.000 2.026 81 K HA -0.117 4.205 4.320 0.002 0.000 0.208 81 K C 1.818 178.515 176.600 0.161 0.000 1.048 81 K CA 1.104 57.498 56.287 0.177 0.000 0.929 81 K CB 0.087 32.649 32.500 0.103 0.000 0.713 81 K HN -0.016 nan 8.250 nan 0.000 0.439 82 N N 0.059 118.844 118.700 0.142 0.000 2.120 82 N HA -0.199 4.542 4.740 0.002 0.000 0.188 82 N C 1.465 177.038 175.510 0.104 0.000 1.024 82 N CA 1.257 54.364 53.050 0.095 0.000 0.852 82 N CB -0.387 38.146 38.487 0.077 0.000 1.003 82 N HN 0.366 nan 8.380 nan 0.000 0.424 83 W N 1.787 123.088 121.300 0.001 0.000 2.335 83 W HA -0.132 4.529 4.660 0.001 0.000 0.311 83 W C 2.216 178.695 176.519 -0.066 0.000 1.213 83 W CA 0.869 58.169 57.345 -0.073 0.000 1.274 83 W CB -0.564 28.778 29.460 -0.196 0.000 1.148 83 W HN 0.018 nan 8.180 nan 0.000 0.498 84 L N 1.723 123.134 121.223 0.314 0.000 2.017 84 L HA -0.269 4.072 4.340 0.002 0.000 0.208 84 L C 2.072 178.913 176.870 -0.049 0.000 1.073 84 L CA 2.288 57.232 54.840 0.173 0.000 0.745 84 L CB -1.362 40.892 42.059 0.325 0.000 0.894 84 L HN -0.027 nan 8.230 nan 0.000 0.432 85 N N 0.121 118.817 118.700 -0.007 0.000 2.104 85 N HA -0.180 4.561 4.740 0.002 0.000 0.190 85 N C 1.829 177.297 175.510 -0.069 0.000 1.024 85 N CA 1.621 54.658 53.050 -0.022 0.000 0.853 85 N CB -0.556 37.920 38.487 -0.020 0.000 1.008 85 N HN 0.538 nan 8.380 nan 0.000 0.424 86 A N 0.918 123.645 122.820 -0.155 0.000 1.940 86 A HA -0.109 4.212 4.320 0.002 0.000 0.219 86 A C 2.270 179.697 177.584 -0.262 0.000 1.176 86 A CA 1.081 52.999 52.037 -0.198 0.000 0.631 86 A CB -0.663 18.177 19.000 -0.268 0.000 0.814 86 A HN 0.265 nan 8.150 nan 0.000 0.446 87 L N -0.450 120.509 121.223 -0.440 0.000 2.023 87 L HA -0.023 4.319 4.340 0.002 0.000 0.205 87 L C 2.217 178.973 176.870 -0.190 0.000 1.073 87 L CA 1.733 56.320 54.840 -0.423 0.000 0.745 87 L CB -0.358 41.307 42.059 -0.657 0.000 0.900 87 L HN 0.375 nan 8.230 nan 0.000 0.435 88 L N -1.422 119.731 121.223 -0.118 0.000 2.240 88 L HA -0.121 4.220 4.340 0.002 0.000 0.211 88 L C 2.544 179.413 176.870 -0.001 0.000 1.106 88 L CA 0.905 55.721 54.840 -0.039 0.000 0.793 88 L CB -0.825 41.234 42.059 -0.001 0.000 0.927 88 L HN 0.421 nan 8.230 nan 0.000 0.446 89 H N 1.383 120.409 119.070 -0.072 0.000 2.289 89 H HA -0.130 4.427 4.556 0.002 0.000 0.296 89 H C -0.605 174.698 175.328 -0.043 0.000 1.091 89 H CA 2.273 58.293 56.048 -0.047 0.000 1.274 89 H CB -1.002 28.730 29.762 -0.050 0.000 1.364 89 H HN 0.086 nan 8.280 nan 0.000 0.490 90 P HA -0.131 nan 4.420 nan 0.000 0.217 90 P C 1.653 178.867 177.300 -0.144 0.000 1.150 90 P CA 1.335 64.340 63.100 -0.159 0.000 0.832 90 P CB -0.032 31.624 31.700 -0.073 0.000 0.787 91 L N -1.195 119.966 121.223 -0.104 0.000 2.056 91 L HA -0.107 4.234 4.340 0.002 0.000 0.207 91 L C 2.747 179.569 176.870 -0.080 0.000 1.078 91 L CA 1.202 55.993 54.840 -0.081 0.000 0.749 91 L CB -0.795 41.230 42.059 -0.057 0.000 0.901 91 L HN -0.152 nan 8.230 nan 0.000 0.433 92 I N -0.202 120.316 120.570 -0.085 0.000 2.179 92 I HA -0.333 3.839 4.170 0.002 0.000 0.242 92 I C 3.286 179.347 176.117 -0.094 0.000 1.088 92 I CA 1.590 62.855 61.300 -0.059 0.000 1.357 92 I CB -0.716 37.266 38.000 -0.029 0.000 1.051 92 I HN 0.371 nan 8.210 nan 0.000 0.409 93 Q N 0.599 120.285 119.800 -0.190 0.000 2.045 93 Q HA -0.349 3.992 4.340 0.002 0.000 0.206 93 Q C 2.303 178.221 176.000 -0.136 0.000 0.991 93 Q CA 2.972 58.657 55.803 -0.196 0.000 0.851 93 Q CB -1.645 26.926 28.738 -0.279 0.000 0.911 93 Q HN 0.671 nan 8.270 nan 0.000 0.418 94 Q N 0.290 120.022 119.800 -0.114 0.000 2.084 94 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 94 Q C 1.966 177.941 176.000 -0.042 0.000 0.978 94 Q CA 2.212 57.968 55.803 -0.078 0.000 0.844 94 Q CB -0.555 28.137 28.738 -0.078 0.000 0.898 94 Q HN 0.863 nan 8.270 nan 0.000 0.426 95 E N -0.017 120.160 120.200 -0.038 0.000 2.152 95 E HA -0.080 4.271 4.350 0.002 0.000 0.192 95 E C 2.101 178.713 176.600 0.020 0.000 0.983 95 E CA 1.739 58.144 56.400 0.009 0.000 0.818 95 E CB -0.352 29.347 29.700 -0.002 0.000 0.758 95 E HN 0.626 nan 8.360 nan 0.000 0.467 96 T N 0.600 115.131 114.554 -0.038 0.000 2.674 96 T HA -0.164 4.187 4.350 0.002 0.000 0.265 96 T C 1.766 176.370 174.700 -0.160 0.000 1.039 96 T CA 1.572 63.611 62.100 -0.103 0.000 1.150 96 T CB -0.283 68.488 68.868 -0.161 0.000 0.864 96 T HN 0.266 nan 8.240 nan 0.000 0.427 97 Q N -0.218 119.490 119.800 -0.155 0.000 2.096 97 Q HA -0.208 4.134 4.340 0.002 0.000 0.204 97 Q C 2.213 178.172 176.000 -0.068 0.000 0.982 97 Q CA 1.856 57.573 55.803 -0.144 0.000 0.850 97 Q CB -0.290 28.376 28.738 -0.120 0.000 0.901 97 Q HN 0.634 nan 8.270 nan 0.000 0.422 98 H N 0.778 119.789 119.070 -0.099 0.000 2.319 98 H HA -0.145 4.412 4.556 0.002 0.000 0.297 98 H C 1.938 177.228 175.328 -0.064 0.000 1.097 98 H CA 2.100 58.106 56.048 -0.070 0.000 1.285 98 H CB 0.114 29.843 29.762 -0.054 0.000 1.368 98 H HN 0.225 nan 8.280 nan 0.000 0.495 99 Q N -0.467 119.273 119.800 -0.100 0.000 2.119 99 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 99 Q C 2.582 178.494 176.000 -0.147 0.000 0.972 99 Q CA 1.412 57.134 55.803 -0.135 0.000 0.847 99 Q CB 0.103 28.819 28.738 -0.037 0.000 0.903 99 Q HN 0.555 nan 8.270 nan 0.000 0.433 100 I N 0.342 120.822 120.570 -0.151 0.000 2.252 100 I HA -0.309 3.862 4.170 0.002 0.000 0.245 100 I C 2.522 178.565 176.117 -0.123 0.000 1.102 100 I CA 1.016 62.227 61.300 -0.148 0.000 1.385 100 I CB -0.184 37.691 38.000 -0.208 0.000 1.064 100 I HN 0.113 nan 8.210 nan 0.000 0.414 101 Q N -0.173 119.544 119.800 -0.138 0.000 2.124 101 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 101 Q C 2.018 177.938 176.000 -0.133 0.000 0.977 101 Q CA 1.342 57.074 55.803 -0.119 0.000 0.850 101 Q CB -0.472 28.195 28.738 -0.119 0.000 0.901 101 Q HN 0.672 nan 8.270 nan 0.000 0.429 102 Q N -0.789 118.892 119.800 -0.200 0.000 2.425 102 Q HA 0.340 4.681 4.340 0.002 0.000 0.204 102 Q C 0.687 176.624 176.000 -0.106 0.000 0.933 102 Q CA 0.195 55.894 55.803 -0.173 0.000 0.939 102 Q CB 0.201 28.778 28.738 -0.269 0.000 1.044 102 Q HN 0.498 nan 8.270 nan 0.000 0.513 103 A N 1.140 123.906 122.820 -0.090 0.000 2.406 103 A HA 0.129 4.451 4.320 0.002 0.000 0.243 103 A C 1.205 178.765 177.584 -0.041 0.000 1.082 103 A CA 0.472 52.472 52.037 -0.060 0.000 0.786 103 A CB 0.312 19.278 19.000 -0.057 0.000 1.029 103 A HN 0.315 nan 8.150 nan 0.000 0.495 104 T N -1.757 112.778 114.554 -0.031 0.000 3.001 104 T HA 0.175 4.526 4.350 0.002 0.000 0.251 104 T C 0.812 175.505 174.700 -0.011 0.000 1.040 104 T CA 0.529 62.619 62.100 -0.016 0.000 0.985 104 T CB -0.678 68.183 68.868 -0.012 0.000 1.011 104 T HN 1.028 nan 8.240 nan 0.000 0.509 105 S N 2.456 118.136 115.700 -0.032 0.000 2.585 105 S HA 0.303 4.774 4.470 0.002 0.000 0.273 105 S C -1.736 172.853 174.600 -0.018 0.000 1.339 105 S CA -1.028 57.141 58.200 -0.052 0.000 1.028 105 S CB 0.970 64.087 63.200 -0.140 0.000 0.906 105 S HN 0.017 nan 8.310 nan 0.000 0.528 106 P HA 0.060 nan 4.420 nan 0.000 0.218 106 P C -0.122 177.300 177.300 0.204 0.000 1.149 106 P CA 1.119 64.294 63.100 0.126 0.000 0.817 106 P CB -0.237 31.554 31.700 0.152 0.000 0.785 107 Y N -1.899 118.453 120.300 0.087 0.000 2.570 107 Y HA 0.634 5.185 4.550 0.002 0.000 0.345 107 Y C -0.665 175.265 175.900 0.050 0.000 1.014 107 Y CA -2.168 55.978 58.100 0.077 0.000 1.063 107 Y CB 0.904 39.433 38.460 0.115 0.000 1.272 107 Y HN -0.249 nan 8.280 nan 0.000 0.477 108 V N 0.974 120.949 119.914 0.102 0.000 2.815 108 V HA 0.687 4.808 4.120 0.002 0.000 0.314 108 V C -1.278 174.866 176.094 0.083 0.000 1.064 108 V CA -1.108 61.188 62.300 -0.007 0.000 0.952 108 V CB 1.748 33.560 31.823 -0.018 0.000 1.020 108 V HN 0.888 nan 8.190 nan 0.000 0.439 109 L N 4.033 125.275 121.223 0.031 0.000 2.264 109 L HA 0.570 4.911 4.340 0.002 0.000 0.287 109 L C -1.019 175.915 176.870 0.107 0.000 1.039 109 L CA -0.222 54.622 54.840 0.007 0.000 0.829 109 L CB 0.879 42.875 42.059 -0.104 0.000 1.211 109 L HN 0.937 nan 8.230 nan 0.000 0.427 110 W N 7.024 128.265 121.300 -0.098 0.000 2.311 110 W HA 0.511 5.172 4.660 0.001 0.000 0.317 110 W C -1.137 175.346 176.519 -0.059 0.000 1.065 110 W CA -1.103 56.198 57.345 -0.072 0.000 1.364 110 W CB 0.932 30.342 29.460 -0.084 0.000 1.233 110 W HN 0.236 nan 8.180 nan 0.000 0.409 111 V N 8.182 128.042 119.914 -0.089 0.000 2.389 111 V HA 0.255 4.376 4.120 0.002 0.000 0.264 111 V C -0.220 175.668 176.094 -0.344 0.000 1.049 111 V CA -0.655 61.533 62.300 -0.188 0.000 0.932 111 V CB 0.635 32.424 31.823 -0.057 0.000 1.011 111 V HN 0.260 nan 8.190 nan 0.000 0.475 112 V N 7.653 127.303 119.914 -0.440 0.000 2.398 112 V HA 0.263 4.385 4.120 0.002 0.000 0.282 112 V C -1.785 174.155 176.094 -0.257 0.000 1.014 112 V CA -1.192 60.831 62.300 -0.460 0.000 0.838 112 V CB 1.626 32.954 31.823 -0.825 0.000 1.018 112 V HN 0.610 nan 8.190 nan 0.000 0.432 113 P HA -0.037 nan 4.420 nan 0.000 0.218 113 P C 0.936 178.185 177.300 -0.086 0.000 1.148 113 P CA 1.205 64.247 63.100 -0.096 0.000 0.822 113 P CB 0.290 31.954 31.700 -0.060 0.000 0.784 114 L N -1.512 119.652 121.223 -0.098 0.000 2.984 114 L HA 0.171 4.512 4.340 0.002 0.000 0.246 114 L C 1.588 178.407 176.870 -0.084 0.000 1.268 114 L CA -0.317 54.482 54.840 -0.069 0.000 1.054 114 L CB -0.327 41.702 42.059 -0.050 0.000 1.393 114 L HN -0.054 nan 8.230 nan 0.000 0.532 115 L N -0.071 121.081 121.223 -0.119 0.000 2.012 115 L HA -0.201 4.140 4.340 0.002 0.000 0.210 115 L C 2.265 179.158 176.870 0.037 0.000 1.073 115 L CA 1.913 56.688 54.840 -0.109 0.000 0.748 115 L CB -0.084 41.902 42.059 -0.121 0.000 0.891 115 L HN 0.119 nan 8.230 nan 0.000 0.431 116 V N -0.746 119.223 119.914 0.092 0.000 2.323 116 V HA -0.217 3.904 4.120 0.002 0.000 0.244 116 V C 2.438 178.606 176.094 0.123 0.000 1.041 116 V CA 1.693 64.112 62.300 0.198 0.000 1.025 116 V CB -0.674 31.211 31.823 0.103 0.000 0.656 116 V HN 0.413 nan 8.190 nan 0.000 0.451 117 E N 0.896 121.120 120.200 0.039 0.000 2.118 117 E HA -0.159 4.192 4.350 0.002 0.000 0.195 117 E C 1.542 178.134 176.600 -0.014 0.000 0.992 117 E CA 1.291 57.698 56.400 0.012 0.000 0.804 117 E CB -0.278 29.419 29.700 -0.004 0.000 0.741 117 E HN 0.514 nan 8.360 nan 0.000 0.458 118 N N -0.484 118.190 118.700 -0.044 0.000 2.214 118 N HA 0.106 4.847 4.740 0.002 0.000 0.214 118 N C -0.770 174.652 175.510 -0.146 0.000 1.132 118 N CA 0.131 53.140 53.050 -0.070 0.000 0.856 118 N CB 0.774 39.233 38.487 -0.047 0.000 1.020 118 N HN -0.145 nan 8.380 nan 0.000 0.509 119 S N 0.261 115.821 115.700 -0.233 0.000 3.549 119 S HA -0.171 4.300 4.470 0.002 0.000 0.366 119 S C 1.031 175.190 174.600 -0.734 0.000 1.012 119 S CA 0.195 57.993 58.200 -0.670 0.000 1.141 119 S CB -1.767 61.167 63.200 -0.443 0.000 0.910 119 S HN 0.425 nan 8.310 nan 0.000 0.471 120 L N -0.232 120.743 121.223 -0.413 0.000 2.610 120 L HA -0.036 4.305 4.340 0.002 0.000 0.232 120 L C 2.036 178.845 176.870 -0.103 0.000 1.149 120 L CA 0.787 55.526 54.840 -0.168 0.000 0.872 120 L CB -0.418 41.594 42.059 -0.079 0.000 0.992 120 L HN 0.760 nan 8.230 nan 0.000 0.447 121 Y N -1.260 119.049 120.300 0.016 0.000 2.483 121 Y HA -0.119 4.432 4.550 0.002 0.000 0.291 121 Y C 2.059 177.988 175.900 0.048 0.000 1.143 121 Y CA 0.231 58.341 58.100 0.018 0.000 1.289 121 Y CB -1.003 37.447 38.460 -0.018 0.000 0.983 121 Y HN -0.006 nan 8.280 nan 0.000 0.556 122 K N 0.478 120.843 120.400 -0.058 0.000 2.360 122 K HA -0.057 4.264 4.320 0.002 0.000 0.201 122 K C 1.003 177.632 176.600 0.047 0.000 1.046 122 K CA 0.889 57.193 56.287 0.028 0.000 0.945 122 K CB 0.031 32.492 32.500 -0.065 0.000 0.750 122 K HN 0.154 nan 8.250 nan 0.000 0.464 123 K N -0.159 120.295 120.400 0.090 0.000 2.399 123 K HA 0.239 4.560 4.320 0.002 0.000 0.204 123 K C -0.218 176.428 176.600 0.077 0.000 1.023 123 K CA -0.013 56.313 56.287 0.064 0.000 1.127 123 K CB 1.201 33.735 32.500 0.055 0.000 0.856 123 K HN 0.017 nan 8.250 nan 0.000 0.514 124 A N 0.505 123.401 122.820 0.127 0.000 2.355 124 A HA 0.466 4.787 4.320 0.002 0.000 0.324 124 A C 0.269 177.786 177.584 -0.111 0.000 1.117 124 A CA -0.657 51.413 52.037 0.055 0.000 0.785 124 A CB 0.720 19.807 19.000 0.145 0.000 1.254 124 A HN 0.158 nan 8.150 nan 0.000 0.453 125 N N -0.307 118.190 118.700 -0.339 0.000 2.416 125 N HA 0.098 4.840 4.740 0.002 0.000 0.177 125 N C 0.466 175.763 175.510 -0.354 0.000 1.036 125 N CA 0.771 53.547 53.050 -0.457 0.000 0.901 125 N CB 0.174 37.991 38.487 -1.118 0.000 0.976 125 N HN 0.654 nan 8.380 nan 0.000 0.444 126 R N -0.059 120.236 120.500 -0.342 0.000 2.643 126 R HA 0.457 4.798 4.340 0.002 0.000 0.269 126 R C -2.158 174.052 176.300 -0.149 0.000 1.037 126 R CA -0.527 55.454 56.100 -0.198 0.000 0.894 126 R CB 1.452 31.611 30.300 -0.235 0.000 1.238 126 R HN -0.228 nan 8.270 nan 0.000 0.459 127 V N 4.612 124.484 119.914 -0.071 0.000 2.448 127 V HA 0.492 4.613 4.120 0.002 0.000 0.295 127 V C -1.039 175.047 176.094 -0.014 0.000 1.025 127 V CA -0.815 61.456 62.300 -0.047 0.000 0.859 127 V CB 1.514 33.318 31.823 -0.030 0.000 0.988 127 V HN 0.615 nan 8.190 nan 0.000 0.431 128 L N 6.831 128.047 121.223 -0.012 0.000 2.298 128 L HA 0.692 5.033 4.340 0.002 0.000 0.284 128 L C -0.551 176.338 176.870 0.031 0.000 1.013 128 L CA 0.037 54.910 54.840 0.054 0.000 0.824 128 L CB 1.663 43.786 42.059 0.107 0.000 1.221 128 L HN 0.425 nan 8.230 nan 0.000 0.418 129 V N 5.820 125.757 119.914 0.039 0.000 2.427 129 V HA 0.409 4.530 4.120 0.002 0.000 0.286 129 V C -0.198 175.922 176.094 0.043 0.000 1.034 129 V CA -0.754 61.560 62.300 0.022 0.000 0.893 129 V CB 1.915 33.742 31.823 0.006 0.000 0.982 129 V HN 0.495 nan 8.190 nan 0.000 0.452 130 V N 4.240 124.177 119.914 0.039 0.000 2.372 130 V HA 0.208 4.329 4.120 0.002 0.000 0.261 130 V C -0.031 176.080 176.094 0.029 0.000 1.055 130 V CA -0.203 62.126 62.300 0.047 0.000 0.930 130 V CB 1.037 32.890 31.823 0.050 0.000 1.031 130 V HN 0.971 nan 8.190 nan 0.000 0.479 131 D N 4.360 124.777 120.400 0.029 0.000 2.168 131 D HA 0.649 5.290 4.640 0.002 0.000 0.246 131 D C -0.435 175.875 176.300 0.017 0.000 1.050 131 D CA -0.201 53.810 54.000 0.019 0.000 0.857 131 D CB 1.841 42.651 40.800 0.016 0.000 1.169 131 D HN 0.460 nan 8.370 nan 0.000 0.453 132 V N 0.465 120.386 119.914 0.012 0.000 3.181 132 V HA 0.733 4.854 4.120 0.002 0.000 0.308 132 V C -0.059 176.040 176.094 0.008 0.000 1.214 132 V CA -0.894 61.413 62.300 0.011 0.000 1.053 132 V CB 1.066 32.896 31.823 0.012 0.000 1.069 132 V HN 0.660 nan 8.190 nan 0.000 0.441 133 S N 0.279 115.983 115.700 0.007 0.000 2.614 133 S HA 0.502 4.973 4.470 0.002 0.000 0.265 133 S C -1.840 172.764 174.600 0.006 0.000 1.303 133 S CA -0.707 57.497 58.200 0.005 0.000 1.000 133 S CB 0.926 64.129 63.200 0.005 0.000 0.935 133 S HN 0.694 nan 8.310 nan 0.000 0.551 134 P HA -0.114 nan 4.420 nan 0.000 0.216 134 P C 1.492 178.796 177.300 0.007 0.000 1.150 134 P CA 1.211 64.314 63.100 0.005 0.000 0.837 134 P CB 0.012 31.714 31.700 0.003 0.000 0.786 135 E N -0.574 119.630 120.200 0.006 0.000 2.070 135 E HA -0.194 4.157 4.350 0.002 0.000 0.197 135 E C 1.462 178.067 176.600 0.008 0.000 1.004 135 E CA 1.966 58.370 56.400 0.007 0.000 0.805 135 E CB -0.537 29.167 29.700 0.006 0.000 0.744 135 E HN 0.123 nan 8.360 nan 0.000 0.451 136 T N 1.016 115.575 114.554 0.008 0.000 2.788 136 T HA -0.172 4.180 4.350 0.002 0.000 0.268 136 T C 1.848 176.555 174.700 0.011 0.000 1.044 136 T CA 1.514 63.619 62.100 0.009 0.000 1.139 136 T CB -0.181 68.692 68.868 0.009 0.000 0.867 136 T HN 0.305 nan 8.240 nan 0.000 0.454 137 Q N 0.391 120.198 119.800 0.011 0.000 2.084 137 Q HA -0.024 4.317 4.340 0.002 0.000 0.202 137 Q C 2.407 178.417 176.000 0.017 0.000 0.978 137 Q CA 1.164 56.974 55.803 0.013 0.000 0.844 137 Q CB -0.411 28.334 28.738 0.011 0.000 0.898 137 Q HN 0.473 nan 8.270 nan 0.000 0.426 138 L N 0.540 121.772 121.223 0.016 0.000 1.988 138 L HA -0.205 4.136 4.340 0.002 0.000 0.207 138 L C 2.439 179.321 176.870 0.019 0.000 1.071 138 L CA 1.327 56.179 54.840 0.020 0.000 0.744 138 L CB -0.411 41.658 42.059 0.017 0.000 0.893 138 L HN 0.130 nan 8.230 nan 0.000 0.433 139 K N -0.042 120.367 120.400 0.014 0.000 2.001 139 K HA -0.207 4.114 4.320 0.002 0.000 0.214 139 K C 2.257 178.864 176.600 0.011 0.000 1.050 139 K CA 1.692 57.986 56.287 0.011 0.000 0.934 139 K CB -0.180 32.326 32.500 0.009 0.000 0.718 139 K HN 0.193 nan 8.250 nan 0.000 0.443 140 R N -0.081 120.426 120.500 0.012 0.000 2.105 140 R HA -0.107 4.234 4.340 0.002 0.000 0.239 140 R C 2.328 178.635 176.300 0.013 0.000 1.135 140 R CA 1.788 57.895 56.100 0.011 0.000 0.967 140 R CB -0.407 29.900 30.300 0.012 0.000 0.861 140 R HN 0.246 nan 8.270 nan 0.000 0.442 141 T N 0.845 115.410 114.554 0.019 0.000 2.857 141 T HA -0.043 4.309 4.350 0.002 0.000 0.266 141 T C 1.837 176.548 174.700 0.019 0.000 1.048 141 T CA 1.016 63.130 62.100 0.024 0.000 1.139 141 T CB -0.016 68.876 68.868 0.039 0.000 0.874 141 T HN 0.155 nan 8.240 nan 0.000 0.455 142 M N 1.145 120.756 119.600 0.018 0.000 2.086 142 M HA -0.146 4.336 4.480 0.002 0.000 0.261 142 M C 3.238 179.537 176.300 -0.001 0.000 1.067 142 M CA 2.082 57.388 55.300 0.009 0.000 1.116 142 M CB -0.768 31.839 32.600 0.012 0.000 1.348 142 M HN 0.390 nan 8.290 nan 0.000 0.407 143 Q N 1.388 121.189 119.800 0.002 0.000 2.061 143 Q HA -0.236 4.106 4.340 0.002 0.000 0.204 143 Q C 1.854 177.852 176.000 -0.004 0.000 0.984 143 Q CA 2.395 58.198 55.803 -0.001 0.000 0.846 143 Q CB -1.242 27.497 28.738 0.002 0.000 0.902 143 Q HN 0.781 nan 8.270 nan 0.000 0.421 144 R N -1.227 119.272 120.500 -0.002 0.000 2.210 144 R HA 0.065 4.406 4.340 0.002 0.000 0.203 144 R C 0.492 176.786 176.300 -0.011 0.000 1.010 144 R CA 1.204 57.301 56.100 -0.004 0.000 1.008 144 R CB 0.195 30.495 30.300 0.001 0.000 0.923 144 R HN 0.351 nan 8.270 nan 0.000 0.469 145 D N 0.621 121.011 120.400 -0.017 0.000 2.379 145 D HA -0.002 4.640 4.640 0.002 0.000 0.208 145 D C -0.332 175.937 176.300 -0.053 0.000 1.065 145 D CA 0.267 54.246 54.000 -0.035 0.000 0.848 145 D CB 0.048 40.823 40.800 -0.042 0.000 0.949 145 D HN 0.104 nan 8.370 nan 0.000 0.509 146 D N 0.698 121.074 120.400 -0.040 0.000 2.697 146 D HA -0.166 4.475 4.640 0.002 0.000 0.238 146 D C -0.329 175.932 176.300 -0.066 0.000 1.152 146 D CA 0.360 54.336 54.000 -0.041 0.000 0.666 146 D CB -1.108 39.672 40.800 -0.034 0.000 1.037 146 D HN 0.154 nan 8.370 nan 0.000 0.423 147 V N -2.071 117.798 119.914 -0.076 0.000 2.850 147 V HA 0.872 4.994 4.120 0.002 0.000 0.315 147 V C 1.147 177.220 176.094 -0.034 0.000 1.064 147 V CA -0.111 62.118 62.300 -0.119 0.000 0.979 147 V CB 1.661 33.332 31.823 -0.252 0.000 1.039 147 V HN 0.334 nan 8.190 nan 0.000 0.452 148 T N -0.288 114.263 114.554 -0.004 0.000 2.828 148 T HA 0.290 4.641 4.350 0.002 0.000 0.290 148 T C 1.014 175.754 174.700 0.067 0.000 1.019 148 T CA 0.281 62.402 62.100 0.035 0.000 1.031 148 T CB 0.935 69.830 68.868 0.045 0.000 1.001 148 T HN 0.898 nan 8.240 nan 0.000 0.531 149 R N 0.335 120.863 120.500 0.046 0.000 2.091 149 R HA -0.136 4.205 4.340 0.002 0.000 0.238 149 R C 2.090 178.420 176.300 0.051 0.000 1.136 149 R CA 1.876 58.002 56.100 0.043 0.000 0.959 149 R CB -0.345 29.970 30.300 0.026 0.000 0.856 149 R HN 0.807 nan 8.270 nan 0.000 0.437 150 E N -0.756 119.475 120.200 0.051 0.000 2.153 150 E HA -0.207 4.145 4.350 0.002 0.000 0.194 150 E C 1.808 178.439 176.600 0.051 0.000 0.988 150 E CA 1.197 57.622 56.400 0.041 0.000 0.811 150 E CB -0.309 29.412 29.700 0.035 0.000 0.746 150 E HN 0.424 nan 8.360 nan 0.000 0.466 151 H N 0.097 119.168 119.070 0.000 0.000 2.357 151 H HA -0.047 4.511 4.556 0.003 0.000 0.301 151 H C 1.771 177.099 175.328 -0.000 0.000 1.082 151 H CA 1.534 57.582 56.048 0.000 0.000 1.342 151 H CB 0.186 29.948 29.762 -0.000 0.000 1.389 151 H HN 0.066 nan 8.280 nan 0.000 0.511 152 V N 1.113 121.110 119.914 0.139 0.000 2.548 152 V HA -0.160 3.961 4.120 0.002 0.000 0.249 152 V C 2.275 178.368 176.094 -0.001 0.000 1.055 152 V CA 1.620 63.965 62.300 0.075 0.000 1.065 152 V CB -0.457 31.415 31.823 0.082 0.000 0.681 152 V HN 0.371 nan 8.190 nan 0.000 0.462 153 E N 0.114 120.312 120.200 -0.002 0.000 2.118 153 E HA -0.288 4.063 4.350 0.002 0.000 0.195 153 E C 2.349 178.925 176.600 -0.041 0.000 0.992 153 E CA 1.473 57.864 56.400 -0.015 0.000 0.804 153 E CB -0.165 29.532 29.700 -0.005 0.000 0.741 153 E HN 0.682 nan 8.360 nan 0.000 0.458 154 Q N 0.171 119.923 119.800 -0.080 0.000 2.124 154 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 154 Q C 2.253 178.192 176.000 -0.102 0.000 0.977 154 Q CA 1.056 56.796 55.803 -0.106 0.000 0.850 154 Q CB -0.072 28.561 28.738 -0.174 0.000 0.901 154 Q HN 0.367 nan 8.270 nan 0.000 0.429 155 I N 0.557 121.058 120.570 -0.115 0.000 2.252 155 I HA -0.279 3.893 4.170 0.002 0.000 0.245 155 I C 2.118 178.212 176.117 -0.039 0.000 1.102 155 I CA 0.996 62.251 61.300 -0.074 0.000 1.385 155 I CB -0.252 37.719 38.000 -0.049 0.000 1.064 155 I HN 0.220 nan 8.210 nan 0.000 0.414 156 L N 0.566 121.772 121.223 -0.029 0.000 2.083 156 L HA -0.196 4.145 4.340 0.002 0.000 0.209 156 L C 2.838 179.697 176.870 -0.018 0.000 1.083 156 L CA 1.349 56.179 54.840 -0.017 0.000 0.752 156 L CB -0.811 41.242 42.059 -0.010 0.000 0.899 156 L HN 0.259 nan 8.230 nan 0.000 0.433 157 A N -0.054 122.751 122.820 -0.025 0.000 1.969 157 A HA -0.045 4.276 4.320 0.002 0.000 0.218 157 A C 2.439 180.010 177.584 -0.021 0.000 1.169 157 A CA 1.535 53.559 52.037 -0.022 0.000 0.635 157 A CB -0.409 18.575 19.000 -0.027 0.000 0.810 157 A HN 0.399 nan 8.150 nan 0.000 0.445 158 A N -1.067 121.737 122.820 -0.027 0.000 2.072 158 A HA 0.142 4.463 4.320 0.002 0.000 0.216 158 A C 1.353 178.928 177.584 -0.016 0.000 1.156 158 A CA 0.204 52.227 52.037 -0.023 0.000 0.701 158 A CB -0.106 18.877 19.000 -0.030 0.000 0.816 158 A HN 0.647 nan 8.150 nan 0.000 0.458 159 Q N -0.724 119.067 119.800 -0.015 0.000 2.249 159 Q HA 0.562 4.903 4.340 0.002 0.000 0.226 159 Q C 0.176 176.172 176.000 -0.007 0.000 0.983 159 Q CA -0.372 55.424 55.803 -0.011 0.000 0.930 159 Q CB 0.779 29.511 28.738 -0.011 0.000 1.193 159 Q HN 0.401 nan 8.270 nan 0.000 0.508 160 A N 0.941 123.759 122.820 -0.003 0.000 2.466 160 A HA 0.191 4.512 4.320 0.002 0.000 0.238 160 A C 0.358 177.940 177.584 -0.002 0.000 1.074 160 A CA -0.104 51.934 52.037 0.001 0.000 0.774 160 A CB -0.119 18.886 19.000 0.009 0.000 1.015 160 A HN 0.705 nan 8.150 nan 0.000 0.498 161 T N -0.614 113.939 114.554 -0.002 0.000 2.813 161 T HA 0.221 4.572 4.350 0.002 0.000 0.297 161 T C 1.236 175.933 174.700 -0.006 0.000 1.036 161 T CA 0.207 62.304 62.100 -0.004 0.000 1.044 161 T CB 0.604 69.469 68.868 -0.005 0.000 0.993 161 T HN 0.750 nan 8.240 nan 0.000 0.535 162 R N 0.589 121.086 120.500 -0.005 0.000 2.083 162 R HA -0.164 4.177 4.340 0.002 0.000 0.237 162 R C 2.037 178.332 176.300 -0.009 0.000 1.137 162 R CA 2.072 58.168 56.100 -0.006 0.000 0.951 162 R CB -0.391 29.907 30.300 -0.003 0.000 0.851 162 R HN 0.828 nan 8.270 nan 0.000 0.434 163 E N 0.238 120.432 120.200 -0.010 0.000 2.153 163 E HA -0.117 4.234 4.350 0.002 0.000 0.194 163 E C 1.821 178.409 176.600 -0.020 0.000 0.988 163 E CA 1.332 57.724 56.400 -0.013 0.000 0.811 163 E CB -0.195 29.499 29.700 -0.011 0.000 0.746 163 E HN 0.489 nan 8.360 nan 0.000 0.466 164 A N 0.938 123.748 122.820 -0.017 0.000 1.933 164 A HA -0.174 4.147 4.320 0.002 0.000 0.218 164 A C 2.043 179.604 177.584 -0.038 0.000 1.175 164 A CA 1.419 53.442 52.037 -0.022 0.000 0.628 164 A CB -0.281 18.715 19.000 -0.006 0.000 0.814 164 A HN 0.073 nan 8.150 nan 0.000 0.444 165 R N -0.674 119.809 120.500 -0.028 0.000 2.073 165 R HA 0.071 4.412 4.340 0.002 0.000 0.229 165 R C 1.942 178.213 176.300 -0.048 0.000 1.120 165 R CA 1.194 57.272 56.100 -0.036 0.000 0.967 165 R CB -0.409 29.879 30.300 -0.020 0.000 0.862 165 R HN 0.493 nan 8.270 nan 0.000 0.436 166 L N 0.151 121.353 121.223 -0.034 0.000 2.201 166 L HA -0.084 4.257 4.340 0.002 0.000 0.212 166 L C 2.529 179.370 176.870 -0.048 0.000 1.105 166 L CA 0.793 55.614 54.840 -0.032 0.000 0.775 166 L CB -0.480 41.568 42.059 -0.018 0.000 0.913 166 L HN 0.235 nan 8.230 nan 0.000 0.440 167 A N 0.099 122.882 122.820 -0.061 0.000 1.972 167 A HA -0.116 4.205 4.320 0.002 0.000 0.219 167 A C 2.051 179.560 177.584 -0.124 0.000 1.169 167 A CA 1.793 53.784 52.037 -0.077 0.000 0.635 167 A CB -0.508 18.450 19.000 -0.070 0.000 0.810 167 A HN 0.346 nan 8.150 nan 0.000 0.446 168 V N -4.165 115.642 119.914 -0.178 0.000 3.621 168 V HA 0.628 4.749 4.120 0.002 0.000 0.285 168 V C 0.941 176.930 176.094 -0.176 0.000 1.346 168 V CA -0.117 62.015 62.300 -0.279 0.000 1.104 168 V CB -1.061 30.410 31.823 -0.586 0.000 0.913 168 V HN 0.526 nan 8.190 nan 0.000 0.432 169 A N 0.903 123.664 122.820 -0.100 0.000 2.425 169 A HA 0.363 4.684 4.320 0.002 0.000 0.249 169 A C 0.921 178.493 177.584 -0.020 0.000 1.084 169 A CA 0.244 52.253 52.037 -0.047 0.000 0.781 169 A CB 0.160 19.151 19.000 -0.016 0.000 1.019 169 A HN 0.429 nan 8.150 nan 0.000 0.490 170 D N 0.398 120.803 120.400 0.008 0.000 2.262 170 D HA 0.028 4.669 4.640 0.002 0.000 0.212 170 D C -0.374 175.974 176.300 0.079 0.000 0.964 170 D CA 1.032 55.057 54.000 0.042 0.000 0.875 170 D CB 0.319 41.154 40.800 0.057 0.000 0.996 170 D HN 0.618 nan 8.370 nan 0.000 0.497 171 D N 0.256 120.715 120.400 0.099 0.000 2.527 171 D HA 0.392 5.033 4.640 0.002 0.000 0.233 171 D C -0.604 175.750 176.300 0.090 0.000 1.063 171 D CA -0.514 53.559 54.000 0.121 0.000 0.880 171 D CB 3.427 44.355 40.800 0.213 0.000 1.457 171 D HN -0.278 nan 8.370 nan 0.000 0.475 172 V N 1.863 121.822 119.914 0.076 0.000 2.577 172 V HA 0.429 4.550 4.120 0.002 0.000 0.303 172 V C -0.291 175.842 176.094 0.066 0.000 1.042 172 V CA -0.801 61.535 62.300 0.060 0.000 0.872 172 V CB 2.306 34.150 31.823 0.035 0.000 0.998 172 V HN 0.467 nan 8.190 nan 0.000 0.423 173 I N 3.588 124.203 120.570 0.075 0.000 2.406 173 I HA 0.458 4.629 4.170 0.002 0.000 0.290 173 I C -0.367 175.781 176.117 0.051 0.000 0.999 173 I CA -0.335 61.008 61.300 0.071 0.000 1.124 173 I CB 1.418 39.483 38.000 0.108 0.000 1.289 173 I HN 0.702 nan 8.210 nan 0.000 0.441 174 D N 5.499 125.920 120.400 0.035 0.000 2.350 174 D HA 0.045 4.687 4.640 0.002 0.000 0.249 174 D C -0.482 175.834 176.300 0.026 0.000 1.119 174 D CA 0.224 54.239 54.000 0.025 0.000 0.886 174 D CB 1.072 41.882 40.800 0.017 0.000 1.195 174 D HN 0.577 nan 8.370 nan 0.000 0.437 175 N N 2.986 121.700 118.700 0.024 0.000 2.517 175 N HA 0.092 4.833 4.740 0.002 0.000 0.285 175 N C -0.040 175.479 175.510 0.016 0.000 1.528 175 N CA -0.371 52.693 53.050 0.022 0.000 0.892 175 N CB 0.047 38.552 38.487 0.030 0.000 1.356 175 N HN 0.301 nan 8.380 nan 0.000 0.495 176 N N -1.036 117.672 118.700 0.013 0.000 2.446 176 N HA 0.047 4.788 4.740 0.002 0.000 0.179 176 N C 0.913 176.427 175.510 0.008 0.000 1.054 176 N CA 0.545 53.601 53.050 0.010 0.000 0.905 176 N CB 0.668 39.160 38.487 0.008 0.000 0.973 176 N HN 0.355 nan 8.380 nan 0.000 0.448 177 G N 0.081 108.885 108.800 0.007 0.000 3.075 177 G HA2 0.582 4.543 3.960 0.002 0.000 0.156 177 G HA3 0.582 4.543 3.960 0.002 0.000 0.156 177 G C -0.580 174.323 174.900 0.004 0.000 1.403 177 G CA -0.063 45.040 45.100 0.005 0.000 1.033 177 G HN 0.195 nan 8.290 nan 0.000 0.589 178 A N 0.659 123.480 122.820 0.002 0.000 2.425 178 A HA 0.537 4.858 4.320 0.002 0.000 0.249 178 A C -0.625 176.960 177.584 0.001 0.000 1.084 178 A CA -0.675 51.362 52.037 0.001 0.000 0.781 178 A CB 0.544 19.543 19.000 -0.001 0.000 1.019 178 A HN 0.359 nan 8.150 nan 0.000 0.490 179 P HA -0.195 nan 4.420 nan 0.000 0.216 179 P C 0.344 177.641 177.300 -0.004 0.000 1.150 179 P CA 1.600 64.702 63.100 0.002 0.000 0.837 179 P CB -0.079 31.623 31.700 0.004 0.000 0.786 180 D N 0.638 121.034 120.400 -0.007 0.000 2.264 180 D HA -0.076 4.565 4.640 0.002 0.000 0.208 180 D C 1.841 178.132 176.300 -0.016 0.000 0.966 180 D CA 1.056 55.048 54.000 -0.013 0.000 0.864 180 D CB -1.087 39.706 40.800 -0.012 0.000 0.933 180 D HN 0.186 nan 8.370 nan 0.000 0.499 181 A N 1.122 123.936 122.820 -0.011 0.000 2.168 181 A HA 0.018 4.340 4.320 0.002 0.000 0.215 181 A C 2.197 179.772 177.584 -0.016 0.000 1.152 181 A CA 0.571 52.600 52.037 -0.012 0.000 0.716 181 A CB -0.893 18.103 19.000 -0.006 0.000 0.794 181 A HN 0.461 nan 8.150 nan 0.000 0.465 182 I N -3.903 116.657 120.570 -0.018 0.000 3.684 182 I HA 0.257 4.428 4.170 0.002 0.000 0.304 182 I C 2.052 178.136 176.117 -0.055 0.000 1.278 182 I CA 0.573 61.859 61.300 -0.024 0.000 1.272 182 I CB -0.411 37.582 38.000 -0.011 0.000 1.029 182 I HN 0.107 nan 8.210 nan 0.000 0.458 183 A N 2.632 125.419 122.820 -0.056 0.000 1.859 183 A HA -0.307 4.014 4.320 0.002 0.000 0.218 183 A C 2.624 180.159 177.584 -0.081 0.000 1.209 183 A CA 3.183 55.175 52.037 -0.075 0.000 0.639 183 A CB -1.309 17.659 19.000 -0.053 0.000 0.835 183 A HN 0.674 nan 8.150 nan 0.000 0.450 184 S N -0.679 114.988 115.700 -0.055 0.000 2.423 184 S HA -0.148 4.323 4.470 0.002 0.000 0.231 184 S C 1.435 176.004 174.600 -0.052 0.000 1.014 184 S CA 1.391 59.563 58.200 -0.047 0.000 0.965 184 S CB -0.451 62.730 63.200 -0.032 0.000 0.785 184 S HN 0.516 nan 8.310 nan 0.000 0.495 185 D N 1.591 121.961 120.400 -0.050 0.000 2.117 185 D HA 0.002 4.643 4.640 0.002 0.000 0.198 185 D C 2.150 178.408 176.300 -0.069 0.000 0.982 185 D CA 0.980 54.956 54.000 -0.040 0.000 0.828 185 D CB -0.450 40.342 40.800 -0.014 0.000 0.967 185 D HN 0.322 nan 8.370 nan 0.000 0.464 186 V N 1.561 121.391 119.914 -0.141 0.000 2.295 186 V HA -0.236 3.886 4.120 0.002 0.000 0.246 186 V C 2.574 178.517 176.094 -0.251 0.000 1.049 186 V CA 1.783 63.883 62.300 -0.333 0.000 1.024 186 V CB -0.864 30.609 31.823 -0.584 0.000 0.648 186 V HN 0.165 nan 8.190 nan 0.000 0.447 187 A N 0.242 122.966 122.820 -0.160 0.000 1.892 187 A HA -0.326 3.995 4.320 0.002 0.000 0.218 187 A C 2.417 180.002 177.584 0.002 0.000 1.188 187 A CA 2.483 54.492 52.037 -0.047 0.000 0.631 187 A CB -0.654 18.322 19.000 -0.040 0.000 0.822 187 A HN 0.527 nan 8.150 nan 0.000 0.447 188 R N -0.388 120.091 120.500 -0.035 0.000 2.073 188 R HA -0.080 4.261 4.340 0.002 0.000 0.234 188 R C 2.045 178.296 176.300 -0.082 0.000 1.134 188 R CA 1.633 57.706 56.100 -0.044 0.000 0.952 188 R CB -0.430 29.841 30.300 -0.050 0.000 0.850 188 R HN 0.522 nan 8.270 nan 0.000 0.433 189 L N -0.398 120.752 121.223 -0.122 0.000 1.994 189 L HA -0.212 4.129 4.340 0.002 0.000 0.208 189 L C 2.686 179.276 176.870 -0.468 0.000 1.071 189 L CA 1.824 56.444 54.840 -0.366 0.000 0.745 189 L CB -0.813 41.130 42.059 -0.193 0.000 0.892 189 L HN 0.384 nan 8.230 nan 0.000 0.431 190 H N 0.282 119.285 119.070 -0.112 0.000 2.319 190 H HA -0.227 4.331 4.556 0.002 0.000 0.297 190 H C 2.085 177.471 175.328 0.096 0.000 1.097 190 H CA 1.823 57.983 56.048 0.187 0.000 1.285 190 H CB -0.087 29.796 29.762 0.202 0.000 1.368 190 H HN 0.308 nan 8.280 nan 0.000 0.495 191 A N -0.358 122.430 122.820 -0.053 0.000 1.908 191 A HA -0.255 4.066 4.320 0.002 0.000 0.218 191 A C 2.329 179.881 177.584 -0.053 0.000 1.181 191 A CA 2.048 54.024 52.037 -0.101 0.000 0.627 191 A CB -1.026 17.958 19.000 -0.026 0.000 0.818 191 A HN 0.709 nan 8.150 nan 0.000 0.445 192 H N -1.632 117.325 119.070 -0.187 0.000 2.389 192 H HA -0.103 4.454 4.556 0.002 0.000 0.299 192 H C 1.659 176.936 175.328 -0.086 0.000 1.081 192 H CA 1.631 57.589 56.048 -0.150 0.000 1.345 192 H CB -0.324 29.336 29.762 -0.169 0.000 1.393 192 H HN 0.510 nan 8.280 nan 0.000 0.520 193 Y N 0.172 120.289 120.300 -0.305 0.000 2.293 193 Y HA -0.090 4.461 4.550 0.002 0.000 0.291 193 Y C 2.611 178.227 175.900 -0.474 0.000 1.137 193 Y CA 0.648 58.370 58.100 -0.630 0.000 1.202 193 Y CB -0.792 37.004 38.460 -1.107 0.000 0.990 193 Y HN 0.203 nan 8.280 nan 0.000 0.537 194 L N -0.674 120.504 121.223 -0.075 0.000 2.156 194 L HA -0.189 4.153 4.340 0.002 0.000 0.208 194 L C 2.490 179.325 176.870 -0.058 0.000 1.095 194 L CA 1.188 56.029 54.840 0.002 0.000 0.770 194 L CB -0.426 41.604 42.059 -0.049 0.000 0.914 194 L HN 0.131 nan 8.230 nan 0.000 0.439 195 Q N 0.862 120.617 119.800 -0.074 0.000 2.046 195 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 195 Q C 2.174 178.100 176.000 -0.123 0.000 0.975 195 Q CA 1.753 57.527 55.803 -0.048 0.000 0.836 195 Q CB -0.368 28.393 28.738 0.040 0.000 0.896 195 Q HN 0.417 nan 8.270 nan 0.000 0.428 196 L N -0.051 120.997 121.223 -0.291 0.000 2.042 196 L HA -0.189 4.152 4.340 0.002 0.000 0.210 196 L C 2.405 178.947 176.870 -0.546 0.000 1.076 196 L CA 1.231 55.791 54.840 -0.467 0.000 0.749 196 L CB -0.739 40.856 42.059 -0.773 0.000 0.893 196 L HN 0.342 nan 8.230 nan 0.000 0.432 197 A N -0.206 122.288 122.820 -0.543 0.000 1.969 197 A HA -0.187 4.134 4.320 0.002 0.000 0.218 197 A C 2.509 180.165 177.584 0.120 0.000 1.169 197 A CA 1.682 53.570 52.037 -0.248 0.000 0.635 197 A CB -0.601 18.372 19.000 -0.044 0.000 0.810 197 A HN 0.519 nan 8.150 nan 0.000 0.445 198 S N 0.167 115.882 115.700 0.024 0.000 2.423 198 S HA -0.212 4.259 4.470 0.002 0.000 0.231 198 S C 1.786 176.416 174.600 0.049 0.000 1.014 198 S CA 1.322 59.551 58.200 0.049 0.000 0.965 198 S CB -0.378 62.833 63.200 0.018 0.000 0.785 198 S HN 0.836 nan 8.310 nan 0.000 0.495 199 Q N -0.181 119.652 119.800 0.055 0.000 2.316 199 Q HA 0.213 4.555 4.340 0.002 0.000 0.235 199 Q C 1.775 177.823 176.000 0.081 0.000 0.863 199 Q CA 0.019 55.849 55.803 0.045 0.000 0.939 199 Q CB -0.677 28.079 28.738 0.030 0.000 1.108 199 Q HN 0.628 nan 8.270 nan 0.000 0.522 200 F N 1.003 120.923 119.950 -0.050 0.000 2.202 200 F HA -0.068 4.460 4.527 0.002 0.000 0.301 200 F C 1.567 177.393 175.800 0.043 0.000 1.082 200 F CA 0.835 58.848 58.000 0.021 0.000 1.313 200 F CB -0.613 38.451 39.000 0.106 0.000 1.024 200 F HN -0.129 nan 8.300 nan 0.000 0.495 201 V N 0.862 120.302 119.914 -0.790 0.000 2.358 201 V HA -0.220 3.901 4.120 0.002 0.000 0.246 201 V C 2.473 178.406 176.094 -0.268 0.000 1.047 201 V CA 2.077 63.973 62.300 -0.673 0.000 1.035 201 V CB -0.934 30.523 31.823 -0.610 0.000 0.658 201 V HN 0.661 nan 8.190 nan 0.000 0.452 202 S N -1.507 114.094 115.700 -0.165 0.000 2.539 202 S HA 0.104 4.575 4.470 0.002 0.000 0.221 202 S C 0.933 175.508 174.600 -0.041 0.000 0.987 202 S CA -0.274 57.874 58.200 -0.086 0.000 0.929 202 S CB -0.247 62.912 63.200 -0.068 0.000 0.832 202 S HN 0.611 nan 8.310 nan 0.000 0.492 203 Q N 1.802 121.590 119.800 -0.021 0.000 2.275 203 Q HA 0.002 4.343 4.340 0.002 0.000 0.293 203 Q C 0.743 176.752 176.000 0.015 0.000 1.129 203 Q CA 0.346 56.157 55.803 0.014 0.000 0.971 203 Q CB 0.343 29.112 28.738 0.051 0.000 1.098 203 Q HN 0.506 nan 8.270 nan 0.000 0.386 204 E N 3.370 123.577 120.200 0.011 0.000 2.072 204 E HA -0.090 4.261 4.350 0.002 0.000 0.190 204 E C -0.183 176.428 176.600 0.019 0.000 0.982 204 E CA 1.051 57.458 56.400 0.010 0.000 0.803 204 E CB 0.317 30.020 29.700 0.006 0.000 0.755 204 E HN 0.486 nan 8.360 nan 0.000 0.453 205 K N 1.163 121.577 120.400 0.025 0.000 2.203 205 K HA 0.303 4.624 4.320 0.002 0.000 0.251 205 K C -2.526 174.099 176.600 0.041 0.000 0.944 205 K CA -2.163 54.141 56.287 0.029 0.000 0.829 205 K CB 1.555 34.069 32.500 0.024 0.000 1.125 205 K HN -0.118 nan 8.250 nan 0.000 0.430 206 P HA 0.014 nan 4.420 nan 0.000 0.269 206 P C -0.843 176.491 177.300 0.057 0.000 1.217 206 P CA 0.144 63.278 63.100 0.056 0.000 0.783 206 P CB 0.382 32.112 31.700 0.050 0.000 0.898 207 E N 0.000 120.242 120.200 0.070 0.000 2.725 207 E HA 0.000 4.351 4.350 0.002 0.000 0.291 207 E CA 0.000 56.445 56.400 0.074 0.000 0.976 207 E CB 0.000 29.737 29.700 0.062 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440