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 2z1o_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.071 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.247 63.200 0.079 0.000 0.593 3 V N 1.379 121.337 119.914 0.074 0.000 3.078 3 V HA 0.359 4.479 4.120 -0.001 0.000 0.265 3 V C 0.773 176.879 176.094 0.021 0.000 1.122 3 V CA 1.475 63.806 62.300 0.053 0.000 1.141 3 V CB -0.623 31.252 31.823 0.087 0.000 0.735 3 V HN 0.519 nan 8.190 nan 0.000 0.498 4 I N 1.450 122.064 120.570 0.072 0.000 2.354 4 I HA 0.422 4.591 4.170 -0.001 0.000 0.286 4 I C -0.153 176.080 176.117 0.193 0.000 1.007 4 I CA -0.734 60.605 61.300 0.064 0.000 1.167 4 I CB 0.518 38.541 38.000 0.039 0.000 1.320 4 I HN -0.043 nan 8.210 nan 0.000 0.458 5 K N 7.724 128.197 120.400 0.120 0.000 2.090 5 K HA 0.429 4.749 4.320 -0.001 0.000 0.250 5 K C -1.969 174.783 176.600 0.254 0.000 1.004 5 K CA -2.071 54.309 56.287 0.156 0.000 0.919 5 K CB 0.311 32.853 32.500 0.070 0.000 1.045 5 K HN 0.300 nan 8.250 nan 0.000 0.471 6 P HA -0.096 nan 4.420 nan 0.000 0.216 6 P C -0.568 176.866 177.300 0.223 0.000 1.150 6 P CA 1.445 64.703 63.100 0.263 0.000 0.837 6 P CB 0.338 32.122 31.700 0.140 0.000 0.786 7 D N -0.480 120.015 120.400 0.159 0.000 2.408 7 D HA 0.323 4.962 4.640 -0.001 0.000 0.243 7 D C -0.005 176.374 176.300 0.131 0.000 1.075 7 D CA -0.058 54.029 54.000 0.145 0.000 0.832 7 D CB 1.295 42.153 40.800 0.097 0.000 1.162 7 D HN -0.099 nan 8.370 nan 0.000 0.515 8 M N 1.088 120.806 119.600 0.197 0.000 2.591 8 M HA 0.381 4.861 4.480 -0.001 0.000 0.306 8 M C 0.056 176.477 176.300 0.202 0.000 1.190 8 M CA -0.638 54.765 55.300 0.171 0.000 0.889 8 M CB 2.604 35.361 32.600 0.261 0.000 1.728 8 M HN 0.008 nan 8.290 nan 0.000 0.458 9 K N 1.213 121.678 120.400 0.109 0.000 2.168 9 K HA 0.862 5.181 4.320 -0.001 0.000 0.239 9 K C -0.916 175.768 176.600 0.141 0.000 0.999 9 K CA -0.693 55.647 56.287 0.087 0.000 0.900 9 K CB 1.929 34.440 32.500 0.017 0.000 1.111 9 K HN 0.544 nan 8.250 nan 0.000 0.452 10 I N 1.057 121.657 120.570 0.049 0.000 2.619 10 I HA 0.350 4.519 4.170 -0.001 0.000 0.292 10 I C -0.880 175.160 176.117 -0.128 0.000 1.100 10 I CA -0.771 60.503 61.300 -0.043 0.000 1.043 10 I CB 2.215 40.147 38.000 -0.114 0.000 1.239 10 I HN 0.355 nan 8.210 nan 0.000 0.420 11 K N 6.193 126.476 120.400 -0.194 0.000 2.507 11 K HA 0.778 5.097 4.320 -0.001 0.000 0.251 11 K C -1.784 174.718 176.600 -0.164 0.000 0.943 11 K CA -0.600 55.613 56.287 -0.124 0.000 0.794 11 K CB 2.385 34.856 32.500 -0.049 0.000 1.188 11 K HN 0.496 nan 8.250 nan 0.000 0.428 12 L N -0.117 121.063 121.223 -0.071 0.000 2.540 12 L HA 0.693 5.033 4.340 -0.001 0.000 0.256 12 L C -1.461 175.477 176.870 0.114 0.000 1.001 12 L CA -0.829 54.041 54.840 0.050 0.000 0.843 12 L CB 2.046 44.189 42.059 0.139 0.000 1.436 12 L HN 0.587 nan 8.230 nan 0.000 0.410 13 R N 2.324 122.923 120.500 0.166 0.000 2.533 13 R HA 0.734 5.073 4.340 -0.001 0.000 0.288 13 R C -1.806 174.604 176.300 0.184 0.000 1.039 13 R CA -0.661 55.532 56.100 0.154 0.000 0.909 13 R CB 1.801 32.157 30.300 0.094 0.000 1.195 13 R HN 1.020 nan 8.270 nan 0.000 0.438 14 M N 3.896 123.634 119.600 0.230 0.000 2.294 14 M HA 0.426 4.906 4.480 -0.001 0.000 0.335 14 M C -1.359 174.970 176.300 0.049 0.000 1.079 14 M CA -0.280 55.127 55.300 0.179 0.000 0.982 14 M CB 1.789 34.575 32.600 0.310 0.000 1.651 14 M HN 0.622 nan 8.290 nan 0.000 0.437 15 E N 3.085 123.250 120.200 -0.058 0.000 2.222 15 E HA 0.786 5.136 4.350 -0.001 0.000 0.267 15 E C -0.554 175.866 176.600 -0.299 0.000 0.884 15 E CA -0.824 55.469 56.400 -0.178 0.000 0.764 15 E CB 2.452 32.092 29.700 -0.099 0.000 1.169 15 E HN 0.959 nan 8.360 nan 0.000 0.413 16 G N 0.638 109.066 108.800 -0.619 0.000 2.561 16 G HA2 0.715 4.674 3.960 -0.001 0.000 0.310 16 G HA3 0.715 4.674 3.960 -0.001 0.000 0.310 16 G C -1.796 172.792 174.900 -0.520 0.000 1.292 16 G CA -0.111 44.679 45.100 -0.517 0.000 0.811 16 G HN 0.618 nan 8.290 nan 0.000 0.482 17 A N -1.524 121.282 122.820 -0.023 0.000 2.605 17 A HA 0.760 5.080 4.320 -0.001 0.000 0.294 17 A C -1.751 176.047 177.584 0.356 0.000 1.062 17 A CA -0.423 51.758 52.037 0.241 0.000 0.682 17 A CB 1.762 20.817 19.000 0.093 0.000 1.278 17 A HN 1.644 nan 8.150 nan 0.000 0.410 18 V N 2.316 122.415 119.914 0.308 0.000 2.525 18 V HA 0.418 4.538 4.120 -0.001 0.000 0.299 18 V C -0.088 176.121 176.094 0.191 0.000 1.034 18 V CA -0.530 61.842 62.300 0.121 0.000 0.863 18 V CB 1.417 32.996 31.823 -0.405 0.000 0.999 18 V HN 1.026 nan 8.190 nan 0.000 0.423 19 N N 3.791 122.597 118.700 0.176 0.000 2.708 19 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 19 N C 1.145 176.683 175.510 0.046 0.000 1.097 19 N CA 1.889 55.030 53.050 0.152 0.000 0.710 19 N CB -1.115 37.511 38.487 0.232 0.000 1.032 19 N HN 1.575 nan 8.380 nan 0.000 0.551 20 G N -1.842 106.957 108.800 -0.002 0.000 2.179 20 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 20 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 20 G C -0.327 174.437 174.900 -0.226 0.000 0.977 20 G CA 0.454 45.475 45.100 -0.132 0.000 0.641 20 G HN 0.669 nan 8.290 nan 0.000 0.533 21 H N 1.548 120.705 119.070 0.145 0.000 2.597 21 H HA 0.358 4.913 4.556 -0.001 0.000 0.303 21 H C -2.192 173.295 175.328 0.265 0.000 1.057 21 H CA -1.226 54.930 56.048 0.180 0.000 1.261 21 H CB 1.822 31.699 29.762 0.191 0.000 1.397 21 H HN 0.267 nan 8.280 nan 0.000 0.461 22 P HA 0.144 nan 4.420 nan 0.000 0.274 22 P C -0.643 176.863 177.300 0.343 0.000 1.231 22 P CA -0.085 63.141 63.100 0.210 0.000 0.790 22 P CB 0.894 32.647 31.700 0.088 0.000 0.951 23 F N -1.427 118.617 119.950 0.157 0.000 2.741 23 F HA 0.815 5.342 4.527 -0.001 0.000 0.313 23 F C -2.107 173.775 175.800 0.135 0.000 1.153 23 F CA -1.415 56.678 58.000 0.155 0.000 0.931 23 F CB 0.848 39.973 39.000 0.209 0.000 1.335 23 F HN 0.524 nan 8.300 nan 0.000 0.460 24 A N 1.767 124.739 122.820 0.253 0.000 2.520 24 A HA 0.848 5.168 4.320 -0.001 0.000 0.298 24 A C -1.758 175.999 177.584 0.289 0.000 1.051 24 A CA -0.678 51.447 52.037 0.146 0.000 0.690 24 A CB 1.363 20.408 19.000 0.076 0.000 1.281 24 A HN 0.843 nan 8.150 nan 0.000 0.402 25 I N 1.176 121.924 120.570 0.298 0.000 2.686 25 I HA 0.431 4.600 4.170 -0.001 0.000 0.295 25 I C -0.478 175.764 176.117 0.208 0.000 1.114 25 I CA -0.371 61.105 61.300 0.293 0.000 1.038 25 I CB 2.504 40.772 38.000 0.448 0.000 1.238 25 I HN 0.735 nan 8.210 nan 0.000 0.420 26 E N 2.986 123.256 120.200 0.116 0.000 2.277 26 E HA 0.761 5.111 4.350 -0.001 0.000 0.266 26 E C -0.590 176.008 176.600 -0.002 0.000 0.901 26 E CA -0.878 55.564 56.400 0.071 0.000 0.782 26 E CB 2.991 32.724 29.700 0.055 0.000 1.228 26 E HN 0.778 nan 8.360 nan 0.000 0.424 27 G N 0.114 108.900 108.800 -0.023 0.000 2.690 27 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 27 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 27 G C -1.460 173.401 174.900 -0.065 0.000 1.403 27 G CA -0.408 44.645 45.100 -0.078 0.000 0.864 27 G HN 0.284 nan 8.290 nan 0.000 0.480 28 V N -0.197 119.675 119.914 -0.071 0.000 2.760 28 V HA 0.955 5.075 4.120 -0.001 0.000 0.309 28 V C 0.503 176.553 176.094 -0.073 0.000 1.077 28 V CA 0.319 62.580 62.300 -0.065 0.000 0.910 28 V CB 1.604 33.401 31.823 -0.043 0.000 1.008 28 V HN 1.442 nan 8.190 nan 0.000 0.424 29 G N 3.015 111.769 108.800 -0.077 0.000 2.706 29 G HA2 0.863 4.823 3.960 -0.001 0.000 0.307 29 G HA3 0.863 4.823 3.960 -0.001 0.000 0.307 29 G C -1.946 172.912 174.900 -0.069 0.000 1.307 29 G CA -0.417 44.630 45.100 -0.090 0.000 0.790 29 G HN 1.147 nan 8.290 nan 0.000 0.503 30 L N -3.072 118.088 121.223 -0.104 0.000 2.582 30 L HA 1.015 5.354 4.340 -0.001 0.000 0.257 30 L C -0.104 176.684 176.870 -0.136 0.000 0.974 30 L CA -0.502 54.307 54.840 -0.052 0.000 0.851 30 L CB 1.428 43.475 42.059 -0.019 0.000 1.424 30 L HN 1.572 nan 8.230 nan 0.000 0.412 31 G N 0.215 109.009 108.800 -0.010 0.000 2.608 31 G HA2 0.626 4.586 3.960 -0.001 0.000 0.291 31 G HA3 0.626 4.586 3.960 -0.001 0.000 0.291 31 G C -1.870 173.223 174.900 0.322 0.000 1.425 31 G CA -0.990 44.094 45.100 -0.027 0.000 0.787 31 G HN 0.554 nan 8.290 nan 0.000 0.484 32 K N 1.529 122.125 120.400 0.327 0.000 2.473 32 K HA 0.306 4.626 4.320 -0.001 0.000 0.246 32 K C -2.011 174.795 176.600 0.343 0.000 1.011 32 K CA -1.659 54.816 56.287 0.312 0.000 0.984 32 K CB 2.848 35.476 32.500 0.214 0.000 1.250 32 K HN 0.068 nan 8.250 nan 0.000 0.454 33 P HA -0.177 nan 4.420 nan 0.000 0.216 33 P C 0.444 177.617 177.300 -0.211 0.000 1.153 33 P CA 1.378 64.383 63.100 -0.159 0.000 0.858 33 P CB 0.129 31.533 31.700 -0.494 0.000 0.789 34 F N -0.939 119.081 119.950 0.117 0.000 2.615 34 F HA 0.038 4.564 4.527 -0.001 0.000 0.297 34 F C 2.005 177.871 175.800 0.111 0.000 1.124 34 F CA 0.847 58.911 58.000 0.106 0.000 1.451 34 F CB -0.518 38.530 39.000 0.080 0.000 1.103 34 F HN -0.037 nan 8.300 nan 0.000 0.569 35 E N -0.394 119.959 120.200 0.254 0.000 2.472 35 E HA 0.160 4.509 4.350 -0.001 0.000 0.196 35 E C 1.470 178.169 176.600 0.165 0.000 1.033 35 E CA 0.380 56.892 56.400 0.186 0.000 0.886 35 E CB 0.216 30.011 29.700 0.160 0.000 0.944 35 E HN 0.316 nan 8.360 nan 0.000 0.492 36 G N 2.481 111.393 108.800 0.187 0.000 2.246 36 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.273 36 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.273 36 G C -0.198 174.835 174.900 0.223 0.000 1.055 36 G CA 0.603 45.821 45.100 0.197 0.000 0.851 36 G HN 0.121 nan 8.290 nan 0.000 0.500 37 K N -0.351 120.179 120.400 0.217 0.000 2.375 37 K HA 0.711 5.030 4.320 -0.001 0.000 0.249 37 K C 0.065 176.676 176.600 0.018 0.000 0.942 37 K CA -0.780 55.595 56.287 0.147 0.000 0.806 37 K CB 1.893 34.465 32.500 0.120 0.000 1.227 37 K HN 0.569 nan 8.250 nan 0.000 0.430 38 Q N -0.628 119.109 119.800 -0.105 0.000 2.578 38 Q HA 0.603 4.943 4.340 -0.001 0.000 0.284 38 Q C -1.539 174.275 176.000 -0.311 0.000 0.960 38 Q CA -1.094 54.506 55.803 -0.337 0.000 0.809 38 Q CB 1.993 30.296 28.738 -0.725 0.000 1.462 38 Q HN 0.624 nan 8.270 nan 0.000 0.392 39 S N 0.910 116.382 115.700 -0.380 0.000 2.570 39 S HA 0.893 5.362 4.470 -0.001 0.000 0.270 39 S C -0.701 173.738 174.600 -0.267 0.000 1.149 39 S CA -0.735 57.171 58.200 -0.490 0.000 0.837 39 S CB 1.752 64.346 63.200 -1.010 0.000 1.124 39 S HN 0.996 nan 8.310 nan 0.000 0.465 40 M N 0.199 119.701 119.600 -0.162 0.000 2.603 40 M HA 0.642 5.121 4.480 -0.001 0.000 0.275 40 M C -2.425 173.841 176.300 -0.058 0.000 1.226 40 M CA -0.670 54.570 55.300 -0.099 0.000 0.870 40 M CB 1.952 34.502 32.600 -0.084 0.000 1.716 40 M HN 0.445 nan 8.290 nan 0.000 0.482 41 D N 2.670 123.031 120.400 -0.065 0.000 2.308 41 D HA 0.668 5.308 4.640 -0.001 0.000 0.242 41 D C -1.281 174.968 176.300 -0.086 0.000 1.059 41 D CA -0.196 53.771 54.000 -0.055 0.000 0.830 41 D CB 2.523 43.299 40.800 -0.040 0.000 1.161 41 D HN 0.535 nan 8.370 nan 0.000 0.494 42 L N 1.872 123.036 121.223 -0.098 0.000 2.329 42 L HA 0.471 4.810 4.340 -0.001 0.000 0.279 42 L C 0.133 176.981 176.870 -0.037 0.000 1.014 42 L CA -0.648 54.117 54.840 -0.125 0.000 0.814 42 L CB 1.892 43.818 42.059 -0.221 0.000 1.257 42 L HN 0.019 nan 8.230 nan 0.000 0.424 43 K N 1.904 122.303 120.400 -0.001 0.000 2.463 43 K HA 0.497 4.817 4.320 -0.001 0.000 0.255 43 K C -1.213 175.444 176.600 0.094 0.000 0.942 43 K CA -0.665 55.645 56.287 0.037 0.000 0.814 43 K CB 2.062 34.573 32.500 0.019 0.000 1.122 43 K HN 0.298 nan 8.250 nan 0.000 0.425 44 V N 5.713 125.700 119.914 0.122 0.000 2.479 44 V HA 0.039 4.159 4.120 -0.001 0.000 0.281 44 V C 0.845 177.012 176.094 0.122 0.000 1.031 44 V CA 0.186 62.583 62.300 0.161 0.000 1.038 44 V CB 1.059 32.973 31.823 0.151 0.000 0.981 44 V HN 0.767 nan 8.190 nan 0.000 0.478 45 K N 3.070 123.553 120.400 0.138 0.000 2.335 45 K HA 0.311 4.630 4.320 -0.001 0.000 0.195 45 K C 0.315 176.978 176.600 0.105 0.000 1.058 45 K CA 0.429 56.778 56.287 0.103 0.000 0.988 45 K CB 0.784 33.339 32.500 0.091 0.000 0.880 45 K HN 0.743 nan 8.250 nan 0.000 0.513 46 E N -1.203 119.083 120.200 0.144 0.000 2.366 46 E HA 0.423 4.773 4.350 -0.001 0.000 0.278 46 E C -0.310 176.414 176.600 0.205 0.000 0.923 46 E CA -0.236 56.249 56.400 0.142 0.000 0.761 46 E CB 2.133 31.905 29.700 0.119 0.000 1.231 46 E HN 0.122 nan 8.360 nan 0.000 0.443 47 G N 1.303 110.208 108.800 0.175 0.000 2.179 47 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 47 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 47 G C 0.459 175.436 174.900 0.129 0.000 0.977 47 G CA -0.143 45.081 45.100 0.207 0.000 0.641 47 G HN 0.748 nan 8.290 nan 0.000 0.533 48 G N 0.473 109.327 108.800 0.090 0.000 2.476 48 G HA2 0.649 4.608 3.960 -0.001 0.000 0.269 48 G HA3 0.649 4.608 3.960 -0.001 0.000 0.269 48 G C -1.112 173.796 174.900 0.013 0.000 1.195 48 G CA -0.263 44.856 45.100 0.033 0.000 0.843 48 G HN 0.377 nan 8.290 nan 0.000 0.545 49 P HA 0.222 nan 4.420 nan 0.000 0.281 49 P C -0.028 177.199 177.300 -0.122 0.000 1.252 49 P CA -0.400 62.671 63.100 -0.048 0.000 0.778 49 P CB 1.197 32.873 31.700 -0.040 0.000 0.895 50 L N 5.664 126.755 121.223 -0.220 0.000 2.559 50 L HA 0.033 4.372 4.340 -0.001 0.000 0.274 50 L C -0.888 175.683 176.870 -0.498 0.000 1.205 50 L CA -0.980 53.553 54.840 -0.511 0.000 0.907 50 L CB -0.013 41.494 42.059 -0.919 0.000 1.153 50 L HN 0.345 nan 8.230 nan 0.000 0.490 51 P HA 0.060 nan 4.420 nan 0.000 0.257 51 P C -0.603 176.601 177.300 -0.160 0.000 1.325 51 P CA 0.216 63.194 63.100 -0.205 0.000 0.850 51 P CB -0.043 31.605 31.700 -0.086 0.000 1.324 52 F N -1.929 117.881 119.950 -0.234 0.000 2.620 52 F HA 0.811 5.338 4.527 -0.001 0.000 0.320 52 F C -0.442 175.152 175.800 -0.343 0.000 1.069 52 F CA -2.394 55.428 58.000 -0.296 0.000 0.953 52 F CB 0.394 39.190 39.000 -0.340 0.000 1.322 52 F HN -0.209 nan 8.300 nan 0.000 0.479 53 A N 1.357 124.095 122.820 -0.138 0.000 2.522 53 A HA 0.088 4.407 4.320 -0.001 0.000 0.256 53 A C 0.394 177.889 177.584 -0.148 0.000 1.086 53 A CA -0.124 51.771 52.037 -0.237 0.000 0.763 53 A CB -0.809 18.062 19.000 -0.214 0.000 1.024 53 A HN 0.976 nan 8.150 nan 0.000 0.502 54 Y N 1.820 121.831 120.300 -0.481 0.000 2.256 54 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 54 Y C 1.689 177.570 175.900 -0.032 0.000 1.155 54 Y CA 2.455 60.373 58.100 -0.303 0.000 1.203 54 Y CB 0.151 38.340 38.460 -0.453 0.000 0.980 54 Y HN 0.804 nan 8.280 nan 0.000 0.530 55 D N 0.416 120.872 120.400 0.093 0.000 2.190 55 D HA -0.234 4.406 4.640 -0.001 0.000 0.200 55 D C 2.074 178.617 176.300 0.404 0.000 0.992 55 D CA 1.857 55.973 54.000 0.194 0.000 0.854 55 D CB -0.534 40.189 40.800 -0.129 0.000 0.936 55 D HN 0.682 nan 8.370 nan 0.000 0.462 56 I N -2.250 118.471 120.570 0.252 0.000 2.916 56 I HA -0.107 4.063 4.170 -0.001 0.000 0.267 56 I C 1.704 178.003 176.117 0.303 0.000 1.263 56 I CA 0.801 62.371 61.300 0.449 0.000 1.471 56 I CB -0.219 37.925 38.000 0.239 0.000 1.089 56 I HN -0.084 nan 8.210 nan 0.000 0.468 57 L N 0.964 122.186 121.223 -0.001 0.000 2.408 57 L HA 0.028 4.368 4.340 -0.001 0.000 0.215 57 L C 2.804 179.618 176.870 -0.093 0.000 1.081 57 L CA 0.989 55.624 54.840 -0.341 0.000 0.840 57 L CB -0.701 40.983 42.059 -0.625 0.000 1.002 57 L HN 0.352 nan 8.230 nan 0.000 0.468 58 T N -2.697 112.026 114.554 0.282 0.000 2.699 58 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 58 T C 1.827 176.712 174.700 0.309 0.000 1.036 58 T CA 1.988 64.360 62.100 0.452 0.000 1.147 58 T CB -0.993 68.202 68.868 0.545 0.000 0.862 58 T HN 0.433 nan 8.240 nan 0.000 0.446 59 T N -0.692 113.976 114.554 0.190 0.000 3.113 59 T HA 0.155 4.504 4.350 -0.001 0.000 0.263 59 T C 1.773 176.522 174.700 0.082 0.000 1.143 59 T CA 0.435 62.575 62.100 0.066 0.000 1.090 59 T CB -0.516 68.339 68.868 -0.023 0.000 0.922 59 T HN 0.304 nan 8.240 nan 0.000 0.521 60 V N -0.133 119.840 119.914 0.098 0.000 2.725 60 V HA 0.251 4.371 4.120 -0.001 0.000 0.247 60 V C 1.089 177.308 176.094 0.210 0.000 1.058 60 V CA 0.329 62.749 62.300 0.200 0.000 1.080 60 V CB -0.618 31.267 31.823 0.104 0.000 0.713 60 V HN 0.353 nan 8.190 nan 0.000 0.465 66 R N 1.903 122.276 120.500 -0.213 0.000 2.339 66 R HA 0.058 4.397 4.340 -0.001 0.000 0.199 66 R C 1.633 177.651 176.300 -0.471 0.000 1.018 66 R CA 1.156 56.881 56.100 -0.624 0.000 1.036 66 R CB -0.459 28.779 30.300 -1.770 0.000 0.899 66 R HN 0.533 nan 8.270 nan 0.000 0.473 67 V N -2.568 117.182 119.914 -0.273 0.000 2.626 67 V HA 0.023 4.143 4.120 -0.001 0.000 0.252 67 V C 0.775 176.636 176.094 -0.389 0.000 1.067 67 V CA 1.055 63.179 62.300 -0.294 0.000 1.081 67 V CB -0.690 30.837 31.823 -0.494 0.000 0.686 67 V HN 0.042 nan 8.190 nan 0.000 0.468 68 F N 2.410 122.310 119.950 -0.085 0.000 2.606 68 F HA 0.754 5.281 4.527 -0.001 0.000 0.347 68 F C 0.608 176.408 175.800 0.000 0.000 1.207 68 F CA 0.401 58.384 58.000 -0.028 0.000 1.306 68 F CB -0.130 38.879 39.000 0.015 0.000 1.657 68 F HN 0.297 nan 8.300 nan 0.000 0.606 69 A N 1.833 124.725 122.820 0.120 0.000 2.488 69 A HA 0.426 4.746 4.320 -0.001 0.000 0.295 69 A C -0.835 176.827 177.584 0.130 0.000 1.045 69 A CA -1.011 51.082 52.037 0.093 0.000 0.703 69 A CB 1.082 20.107 19.000 0.042 0.000 1.271 69 A HN 0.332 nan 8.150 nan 0.000 0.400 70 K N 2.464 122.913 120.400 0.083 0.000 2.338 70 K HA 0.333 4.652 4.320 -0.001 0.000 0.290 70 K C -1.533 175.105 176.600 0.062 0.000 1.069 70 K CA 0.210 56.566 56.287 0.116 0.000 0.941 70 K CB 0.055 32.620 32.500 0.107 0.000 1.023 70 K HN 0.628 nan 8.250 nan 0.000 0.477 71 Y N 5.172 125.517 120.300 0.075 0.000 2.328 71 Y HA 0.264 4.813 4.550 -0.001 0.000 0.337 71 Y C -1.811 174.135 175.900 0.076 0.000 1.008 71 Y CA -2.040 56.098 58.100 0.062 0.000 1.129 71 Y CB 1.275 39.757 38.460 0.036 0.000 1.185 71 Y HN 0.634 nan 8.280 nan 0.000 0.476 72 P HA 0.062 nan 4.420 nan 0.000 0.272 72 P C 0.013 177.398 177.300 0.142 0.000 1.230 72 P CA -0.137 63.042 63.100 0.132 0.000 0.788 72 P CB 0.931 32.688 31.700 0.095 0.000 0.949 73 E N 0.913 121.177 120.200 0.106 0.000 2.204 73 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 73 E C 1.272 177.913 176.600 0.068 0.000 0.990 73 E CA 1.210 57.661 56.400 0.085 0.000 0.821 73 E CB -0.729 29.009 29.700 0.062 0.000 0.750 73 E HN 0.485 nan 8.360 nan 0.000 0.477 74 N N 0.861 119.602 118.700 0.068 0.000 2.398 74 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 74 N C -0.127 175.412 175.510 0.049 0.000 1.122 74 N CA 0.225 53.307 53.050 0.054 0.000 0.866 74 N CB 0.294 38.814 38.487 0.055 0.000 0.970 74 N HN 0.164 nan 8.380 nan 0.000 0.462 75 I N 1.141 121.749 120.570 0.064 0.000 2.436 75 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 75 I C -0.197 175.924 176.117 0.006 0.000 1.010 75 I CA -1.201 60.118 61.300 0.031 0.000 1.098 75 I CB 2.553 40.581 38.000 0.048 0.000 1.266 75 I HN -0.293 nan 8.210 nan 0.000 0.434 76 V N 4.741 124.608 119.914 -0.080 0.000 2.599 76 V HA -0.058 4.061 4.120 -0.001 0.000 0.300 76 V C 0.301 176.216 176.094 -0.299 0.000 1.034 76 V CA 0.414 62.635 62.300 -0.132 0.000 1.115 76 V CB 0.618 32.381 31.823 -0.101 0.000 0.934 76 V HN 0.661 nan 8.190 nan 0.000 0.485 77 D N 3.623 123.794 120.400 -0.383 0.000 2.467 77 D HA 0.105 4.744 4.640 -0.001 0.000 0.220 77 D C 0.507 176.507 176.300 -0.500 0.000 1.103 77 D CA -0.379 53.188 54.000 -0.721 0.000 0.886 77 D CB 0.607 41.067 40.800 -0.566 0.000 1.025 77 D HN 0.574 nan 8.370 nan 0.000 0.514 78 Y N 3.839 123.693 120.300 -0.743 0.000 2.207 78 Y HA -0.230 4.320 4.550 -0.001 0.000 0.287 78 Y C 1.125 176.495 175.900 -0.883 0.000 1.156 78 Y CA 1.748 59.359 58.100 -0.814 0.000 1.182 78 Y CB -0.076 37.746 38.460 -1.064 0.000 0.979 78 Y HN 0.332 nan 8.280 nan 0.000 0.521 79 F N -0.040 119.676 119.950 -0.390 0.000 2.149 79 F HA -0.042 4.485 4.527 -0.001 0.000 0.294 79 F C 2.256 177.957 175.800 -0.165 0.000 1.095 79 F CA 1.371 59.103 58.000 -0.447 0.000 1.276 79 F CB -0.744 37.997 39.000 -0.432 0.000 1.023 79 F HN -0.217 nan 8.300 nan 0.000 0.480 80 K N 0.152 120.551 120.400 -0.002 0.000 2.211 80 K HA -0.159 4.160 4.320 -0.001 0.000 0.203 80 K C 1.995 178.638 176.600 0.072 0.000 1.050 80 K CA 1.043 57.372 56.287 0.069 0.000 0.945 80 K CB -0.304 32.157 32.500 -0.065 0.000 0.732 80 K HN 0.395 nan 8.250 nan 0.000 0.451 81 Q N 0.301 120.040 119.800 -0.101 0.000 2.167 81 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 81 Q C 2.141 178.049 176.000 -0.154 0.000 0.970 81 Q CA 1.683 57.406 55.803 -0.134 0.000 0.855 81 Q CB 0.000 28.596 28.738 -0.238 0.000 0.911 81 Q HN 0.343 nan 8.270 nan 0.000 0.438 82 S N -0.457 115.086 115.700 -0.262 0.000 2.474 82 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 82 S C 0.481 174.874 174.600 -0.344 0.000 0.997 82 S CA 0.160 58.140 58.200 -0.368 0.000 0.949 82 S CB -0.182 62.701 63.200 -0.529 0.000 0.766 82 S HN 0.086 nan 8.310 nan 0.000 0.517 83 F N 2.478 122.439 119.950 0.018 0.000 2.370 83 F HA 0.418 4.945 4.527 -0.001 0.000 0.319 83 F C -0.921 174.896 175.800 0.028 0.000 1.129 83 F CA -2.250 55.791 58.000 0.067 0.000 1.109 83 F CB 0.448 39.525 39.000 0.127 0.000 1.262 83 F HN -0.123 nan 8.300 nan 0.000 0.534 84 P HA -0.100 nan 4.420 nan 0.000 0.226 84 P C 0.631 178.036 177.300 0.175 0.000 1.153 84 P CA 1.176 64.440 63.100 0.273 0.000 0.777 84 P CB 0.247 32.038 31.700 0.151 0.000 0.794 85 E N 0.453 120.665 120.200 0.021 0.000 2.085 85 E HA 0.075 4.425 4.350 -0.001 0.000 0.194 85 E C 1.456 177.977 176.600 -0.132 0.000 0.994 85 E CA 1.576 57.950 56.400 -0.044 0.000 0.801 85 E CB -0.864 28.791 29.700 -0.074 0.000 0.743 85 E HN 0.393 nan 8.360 nan 0.000 0.453 86 G N -1.062 107.468 108.800 -0.449 0.000 2.582 86 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.222 86 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.222 86 G C -0.972 173.744 174.900 -0.307 0.000 1.311 86 G CA -0.455 44.211 45.100 -0.722 0.000 0.915 86 G HN 0.392 nan 8.290 nan 0.000 0.528 87 Y N -2.037 118.087 120.300 -0.294 0.000 2.725 87 Y HA 0.863 5.413 4.550 -0.001 0.000 0.333 87 Y C -0.077 175.851 175.900 0.046 0.000 1.242 87 Y CA -0.472 57.578 58.100 -0.085 0.000 1.059 87 Y CB 0.921 39.373 38.460 -0.014 0.000 1.306 87 Y HN 1.927 nan 8.280 nan 0.000 0.454 88 S N 0.905 116.639 115.700 0.057 0.000 2.632 88 S HA 0.856 5.325 4.470 -0.001 0.000 0.289 88 S C -1.521 173.216 174.600 0.229 0.000 1.115 88 S CA -0.621 57.523 58.200 -0.093 0.000 0.889 88 S CB 2.219 65.365 63.200 -0.089 0.000 1.116 88 S HN 1.469 nan 8.310 nan 0.000 0.486 89 W N -0.064 121.241 121.300 0.007 0.000 3.083 89 W HA 0.779 5.438 4.660 -0.001 0.000 0.333 89 W C -1.618 174.842 176.519 -0.097 0.000 1.217 89 W CA -0.794 56.557 57.345 0.011 0.000 1.170 89 W CB 0.842 30.353 29.460 0.085 0.000 1.437 89 W HN 0.738 nan 8.180 nan 0.000 0.557 90 E N 1.651 122.042 120.200 0.318 0.000 2.288 90 E HA 0.645 4.995 4.350 -0.001 0.000 0.268 90 E C -1.187 175.521 176.600 0.180 0.000 0.885 90 E CA -1.088 55.410 56.400 0.163 0.000 0.767 90 E CB 3.507 33.215 29.700 0.013 0.000 1.220 90 E HN 0.388 nan 8.360 nan 0.000 0.427 91 R N 1.078 121.648 120.500 0.116 0.000 2.594 91 R HA 0.442 4.781 4.340 -0.001 0.000 0.265 91 R C -1.796 174.424 176.300 -0.133 0.000 1.070 91 R CA -0.438 55.628 56.100 -0.056 0.000 0.909 91 R CB 2.101 32.325 30.300 -0.126 0.000 1.243 91 R HN 0.501 nan 8.270 nan 0.000 0.455 92 S N 3.702 119.292 115.700 -0.183 0.000 2.500 92 S HA 0.615 5.085 4.470 -0.001 0.000 0.301 92 S C -0.925 173.531 174.600 -0.240 0.000 1.092 92 S CA -0.692 57.398 58.200 -0.184 0.000 1.030 92 S CB 1.012 64.137 63.200 -0.126 0.000 1.031 92 S HN 0.547 nan 8.310 nan 0.000 0.483 93 M N 4.741 124.190 119.600 -0.252 0.000 2.085 93 M HA 0.343 4.823 4.480 -0.001 0.000 0.309 93 M C -0.305 175.901 176.300 -0.157 0.000 0.947 93 M CA -0.187 54.943 55.300 -0.283 0.000 0.918 93 M CB 1.420 33.760 32.600 -0.433 0.000 1.504 93 M HN 0.632 nan 8.290 nan 0.000 0.420 94 N N 2.995 121.609 118.700 -0.143 0.000 2.462 94 N HA 0.288 5.027 4.740 -0.001 0.000 0.242 94 N C -1.582 173.846 175.510 -0.137 0.000 1.010 94 N CA -0.359 52.639 53.050 -0.087 0.000 0.939 94 N CB 0.827 39.281 38.487 -0.056 0.000 1.127 94 N HN 0.472 nan 8.380 nan 0.000 0.509 95 Y N 1.292 121.586 120.300 -0.011 0.000 2.301 95 Y HA 0.046 4.595 4.550 -0.001 0.000 0.328 95 Y C 1.800 177.672 175.900 -0.047 0.000 1.242 95 Y CA -0.376 57.684 58.100 -0.067 0.000 1.323 95 Y CB 0.966 39.433 38.460 0.012 0.000 1.266 95 Y HN 0.589 nan 8.280 nan 0.000 0.527 96 E N -0.217 120.022 120.200 0.064 0.000 2.333 96 E HA -0.200 4.150 4.350 -0.001 0.000 0.198 96 E C 0.194 176.898 176.600 0.174 0.000 1.007 96 E CA 1.449 57.912 56.400 0.105 0.000 0.845 96 E CB -0.172 29.588 29.700 0.100 0.000 0.766 96 E HN 0.748 nan 8.360 nan 0.000 0.507 97 D N -0.447 120.122 120.400 0.282 0.000 2.342 97 D HA 0.129 4.768 4.640 -0.001 0.000 0.221 97 D C 1.252 177.629 176.300 0.128 0.000 1.101 97 D CA 0.303 54.438 54.000 0.226 0.000 0.837 97 D CB 0.511 41.487 40.800 0.292 0.000 0.938 97 D HN 0.325 nan 8.370 nan 0.000 0.508 98 G N -0.559 108.294 108.800 0.088 0.000 2.213 98 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.236 98 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.236 98 G C 0.694 175.524 174.900 -0.116 0.000 0.991 98 G CA -0.138 44.962 45.100 -0.001 0.000 0.629 98 G HN 0.768 nan 8.290 nan 0.000 0.517 99 G N 0.408 109.089 108.800 -0.198 0.000 2.365 99 G HA2 0.507 4.466 3.960 -0.001 0.000 0.249 99 G HA3 0.507 4.466 3.960 -0.001 0.000 0.249 99 G C -0.110 174.520 174.900 -0.450 0.000 1.288 99 G CA 0.092 44.694 45.100 -0.831 0.000 0.887 99 G HN 0.531 nan 8.290 nan 0.000 0.524 100 I N 1.149 121.439 120.570 -0.467 0.000 2.498 100 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 100 I C -0.504 175.532 176.117 -0.134 0.000 1.032 100 I CA -0.776 60.427 61.300 -0.162 0.000 1.073 100 I CB 1.406 39.322 38.000 -0.140 0.000 1.251 100 I HN 0.287 nan 8.210 nan 0.000 0.426 101 C N 5.053 124.333 119.300 -0.034 0.000 2.369 101 C HA 0.462 4.922 4.460 -0.001 0.000 0.322 101 C C 0.360 175.167 174.990 -0.305 0.000 1.258 101 C CA -0.765 58.136 59.018 -0.194 0.000 1.487 101 C CB 0.740 28.424 27.740 -0.093 0.000 2.165 101 C HN 0.730 nan 8.230 nan 0.000 0.483 102 N N 1.148 119.617 118.700 -0.385 0.000 2.362 102 N HA 0.743 5.483 4.740 -0.001 0.000 0.298 102 N C -0.696 174.602 175.510 -0.354 0.000 1.048 102 N CA -0.178 52.698 53.050 -0.290 0.000 0.858 102 N CB 1.611 39.974 38.487 -0.207 0.000 1.218 102 N HN 0.862 nan 8.380 nan 0.000 0.488 103 A N 0.942 123.644 122.820 -0.197 0.000 2.539 103 A HA 0.787 5.107 4.320 -0.001 0.000 0.296 103 A C -0.678 176.826 177.584 -0.133 0.000 1.073 103 A CA -0.644 51.319 52.037 -0.123 0.000 0.700 103 A CB 1.555 20.594 19.000 0.064 0.000 1.296 103 A HN 0.553 nan 8.150 nan 0.000 0.405 104 T N -0.738 113.610 114.554 -0.343 0.000 2.900 104 T HA 0.737 5.086 4.350 -0.001 0.000 0.303 104 T C -1.208 172.954 174.700 -0.896 0.000 1.142 104 T CA -0.796 60.959 62.100 -0.575 0.000 1.007 104 T CB 1.885 70.560 68.868 -0.322 0.000 1.156 104 T HN 0.771 nan 8.240 nan 0.000 0.490 105 N N 0.813 118.764 118.700 -1.248 0.000 2.397 105 N HA 0.396 5.136 4.740 -0.001 0.000 0.291 105 N C -2.343 172.738 175.510 -0.716 0.000 1.065 105 N CA -0.424 51.997 53.050 -1.048 0.000 0.884 105 N CB 2.415 39.998 38.487 -1.508 0.000 1.551 105 N HN 0.837 nan 8.380 nan 0.000 0.487 106 D N 3.170 123.337 120.400 -0.387 0.000 2.392 106 D HA 0.428 5.067 4.640 -0.001 0.000 0.228 106 D C -0.523 175.685 176.300 -0.153 0.000 1.074 106 D CA -0.241 53.611 54.000 -0.247 0.000 0.838 106 D CB 0.574 41.292 40.800 -0.137 0.000 1.067 106 D HN 0.468 nan 8.370 nan 0.000 0.511 107 I N 3.496 123.948 120.570 -0.196 0.000 2.339 107 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 107 I C 0.667 176.889 176.117 0.176 0.000 0.994 107 I CA -0.466 60.848 61.300 0.024 0.000 1.191 107 I CB 1.677 39.610 38.000 -0.112 0.000 1.343 107 I HN 0.353 nan 8.210 nan 0.000 0.458 108 T N 3.541 118.282 114.554 0.310 0.000 2.858 108 T HA 0.782 5.131 4.350 -0.001 0.000 0.285 108 T C -0.898 174.054 174.700 0.419 0.000 1.052 108 T CA -0.883 61.401 62.100 0.306 0.000 1.009 108 T CB 2.173 71.139 68.868 0.164 0.000 1.241 108 T HN 0.299 nan 8.240 nan 0.000 0.542 109 L N 0.827 122.234 121.223 0.306 0.000 2.408 109 L HA 0.766 5.106 4.340 -0.001 0.000 0.268 109 L C -1.915 174.995 176.870 0.067 0.000 0.986 109 L CA -0.307 54.633 54.840 0.166 0.000 0.820 109 L CB 2.100 44.263 42.059 0.174 0.000 1.303 109 L HN 0.921 nan 8.230 nan 0.000 0.411 110 D N 3.750 124.150 120.400 -0.000 0.000 2.421 110 D HA 0.615 5.254 4.640 -0.001 0.000 0.254 110 D C 0.540 176.815 176.300 -0.041 0.000 1.238 110 D CA 0.918 54.916 54.000 -0.004 0.000 0.919 110 D CB 1.122 41.928 40.800 0.011 0.000 1.152 110 D HN 0.943 nan 8.370 nan 0.000 0.552 111 G N 4.485 113.262 108.800 -0.039 0.000 2.543 111 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.286 111 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.286 111 G C 0.466 175.306 174.900 -0.101 0.000 1.153 111 G CA 0.545 45.615 45.100 -0.050 0.000 0.968 111 G HN 0.658 nan 8.290 nan 0.000 0.544 112 D N -0.080 120.256 120.400 -0.107 0.000 2.463 112 D HA 0.400 5.040 4.640 -0.001 0.000 0.224 112 D C 0.328 176.502 176.300 -0.210 0.000 1.174 112 D CA 0.387 54.292 54.000 -0.157 0.000 0.829 112 D CB -0.188 40.566 40.800 -0.078 0.000 0.993 112 D HN 0.668 nan 8.370 nan 0.000 0.497 113 C N 1.149 120.327 119.300 -0.203 0.000 2.369 113 C HA 0.533 4.992 4.460 -0.001 0.000 0.322 113 C C -0.733 174.157 174.990 -0.167 0.000 1.258 113 C CA -0.749 58.178 59.018 -0.151 0.000 1.487 113 C CB -0.766 26.941 27.740 -0.055 0.000 2.165 113 C HN 0.276 nan 8.230 nan 0.000 0.483 114 Y N 5.636 125.960 120.300 0.040 0.000 2.309 114 Y HA 0.539 5.089 4.550 -0.001 0.000 0.327 114 Y C 0.789 176.714 175.900 0.041 0.000 1.172 114 Y CA -0.389 57.777 58.100 0.109 0.000 1.280 114 Y CB 0.550 39.162 38.460 0.252 0.000 1.234 114 Y HN 0.385 nan 8.280 nan 0.000 0.512 115 I N 4.143 124.896 120.570 0.305 0.000 2.406 115 I HA 0.199 4.369 4.170 -0.001 0.000 0.290 115 I C -0.998 175.343 176.117 0.373 0.000 0.999 115 I CA -1.416 59.997 61.300 0.189 0.000 1.124 115 I CB 0.814 38.899 38.000 0.141 0.000 1.289 115 I HN 0.447 nan 8.210 nan 0.000 0.441 116 Y N 3.429 123.806 120.300 0.129 0.000 2.377 116 Y HA 0.455 5.005 4.550 -0.001 0.000 0.339 116 Y C 0.506 176.428 175.900 0.038 0.000 1.011 116 Y CA -1.701 56.447 58.100 0.079 0.000 1.093 116 Y CB 1.315 39.847 38.460 0.119 0.000 1.201 116 Y HN 0.512 nan 8.280 nan 0.000 0.455 117 E N 3.959 124.238 120.200 0.131 0.000 2.186 117 E HA 0.520 4.869 4.350 -0.001 0.000 0.255 117 E C -1.440 175.138 176.600 -0.036 0.000 0.881 117 E CA -0.210 56.216 56.400 0.045 0.000 0.752 117 E CB 0.632 30.334 29.700 0.003 0.000 1.176 117 E HN 0.629 nan 8.360 nan 0.000 0.421 118 I N 3.321 123.892 120.570 0.000 0.000 2.493 118 I HA 0.469 4.638 4.170 -0.001 0.000 0.298 118 I C -0.191 175.890 176.117 -0.060 0.000 0.998 118 I CA -0.965 60.292 61.300 -0.071 0.000 1.137 118 I CB 1.764 39.773 38.000 0.015 0.000 1.310 118 I HN 0.327 nan 8.210 nan 0.000 0.445 119 R N 5.395 125.832 120.500 -0.104 0.000 2.599 119 R HA 0.605 4.944 4.340 -0.001 0.000 0.295 119 R C -2.025 174.270 176.300 -0.007 0.000 0.963 119 R CA -0.521 55.536 56.100 -0.071 0.000 0.883 119 R CB 1.330 31.566 30.300 -0.106 0.000 1.171 119 R HN 0.499 nan 8.270 nan 0.000 0.450 120 F N 3.271 123.135 119.950 -0.143 0.000 2.557 120 F HA 0.502 5.029 4.527 -0.001 0.000 0.316 120 F C -1.504 174.257 175.800 -0.064 0.000 1.141 120 F CA -0.500 57.450 58.000 -0.084 0.000 0.922 120 F CB 2.049 41.033 39.000 -0.027 0.000 1.194 120 F HN 0.521 nan 8.300 nan 0.000 0.443 121 D N 4.709 124.827 120.400 -0.469 0.000 2.602 121 D HA 0.329 4.969 4.640 -0.001 0.000 0.245 121 D C -0.664 175.447 176.300 -0.315 0.000 1.325 121 D CA -0.379 53.481 54.000 -0.234 0.000 0.952 121 D CB 2.074 42.783 40.800 -0.152 0.000 1.317 121 D HN 0.775 nan 8.370 nan 0.000 0.577 122 G N 0.580 109.330 108.800 -0.083 0.000 2.416 122 G HA2 0.642 4.601 3.960 -0.001 0.000 0.329 122 G HA3 0.642 4.601 3.960 -0.001 0.000 0.329 122 G C -0.078 174.872 174.900 0.082 0.000 1.173 122 G CA -0.554 44.581 45.100 0.059 0.000 0.929 122 G HN 0.319 nan 8.290 nan 0.000 0.475 123 V N -0.505 119.372 119.914 -0.061 0.000 3.130 123 V HA 0.676 4.796 4.120 -0.001 0.000 0.310 123 V C 0.235 176.195 176.094 -0.224 0.000 1.158 123 V CA -1.238 61.019 62.300 -0.072 0.000 1.029 123 V CB 1.835 33.612 31.823 -0.075 0.000 1.057 123 V HN 0.728 nan 8.190 nan 0.000 0.436 124 N N -0.583 118.053 118.700 -0.107 0.000 2.714 124 N HA -0.189 4.551 4.740 -0.001 0.000 0.250 124 N C -0.777 174.645 175.510 -0.147 0.000 1.117 124 N CA 1.089 54.070 53.050 -0.115 0.000 0.719 124 N CB -1.422 36.986 38.487 -0.132 0.000 1.081 124 N HN 0.735 nan 8.380 nan 0.000 0.557 125 F N 1.218 121.176 119.950 0.014 0.000 2.445 125 F HA 0.292 4.819 4.527 -0.001 0.000 0.359 125 F C -1.400 174.405 175.800 0.010 0.000 1.101 125 F CA -1.902 56.101 58.000 0.006 0.000 1.177 125 F CB 0.493 39.477 39.000 -0.026 0.000 1.110 125 F HN -0.146 nan 8.300 nan 0.000 0.522 126 P HA 0.044 nan 4.420 nan 0.000 0.265 126 P C 0.158 177.510 177.300 0.088 0.000 1.193 126 P CA 0.153 63.316 63.100 0.104 0.000 0.765 126 P CB 0.939 32.686 31.700 0.078 0.000 0.823 127 A N 3.914 126.772 122.820 0.064 0.000 1.978 127 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 127 A C 1.486 179.078 177.584 0.013 0.000 1.170 127 A CA 1.932 53.994 52.037 0.043 0.000 0.636 127 A CB -1.005 18.018 19.000 0.037 0.000 0.810 127 A HN 0.706 nan 8.150 nan 0.000 0.448 128 N N -0.094 118.611 118.700 0.008 0.000 2.268 128 N HA 0.205 4.945 4.740 -0.001 0.000 0.204 128 N C 0.598 176.087 175.510 -0.035 0.000 1.124 128 N CA 0.534 53.576 53.050 -0.013 0.000 0.838 128 N CB -0.603 37.880 38.487 -0.007 0.000 0.994 128 N HN 0.255 nan 8.380 nan 0.000 0.489 129 G N 1.091 109.871 108.800 -0.033 0.000 2.562 129 G HA2 0.288 4.248 3.960 -0.001 0.000 0.275 129 G HA3 0.288 4.248 3.960 -0.001 0.000 0.275 129 G C -1.390 173.405 174.900 -0.176 0.000 1.196 129 G CA -1.210 43.838 45.100 -0.087 0.000 0.908 129 G HN 0.001 nan 8.290 nan 0.000 0.524 130 P HA -0.075 nan 4.420 nan 0.000 0.222 130 P C 1.771 178.877 177.300 -0.323 0.000 1.147 130 P CA 0.539 63.423 63.100 -0.359 0.000 0.790 130 P CB 0.241 31.614 31.700 -0.545 0.000 0.780 131 V N 0.067 119.776 119.914 -0.342 0.000 2.302 131 V HA -0.154 3.966 4.120 -0.001 0.000 0.243 131 V C 2.602 178.548 176.094 -0.247 0.000 1.036 131 V CA 1.630 63.716 62.300 -0.355 0.000 1.020 131 V CB -1.024 30.397 31.823 -0.671 0.000 0.657 131 V HN 0.013 nan 8.190 nan 0.000 0.453 132 M N -0.469 119.030 119.600 -0.169 0.000 2.476 132 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 132 M C 1.786 178.034 176.300 -0.086 0.000 1.079 132 M CA 1.206 56.456 55.300 -0.083 0.000 1.104 132 M CB -0.978 31.615 32.600 -0.012 0.000 1.409 132 M HN 0.421 nan 8.290 nan 0.000 0.467 133 Q N 0.218 119.952 119.800 -0.110 0.000 2.280 133 Q HA 0.113 4.453 4.340 -0.001 0.000 0.201 133 Q C -0.275 175.654 176.000 -0.119 0.000 0.890 133 Q CA -0.191 55.553 55.803 -0.099 0.000 0.947 133 Q CB 0.386 29.070 28.738 -0.090 0.000 1.081 133 Q HN 0.362 nan 8.270 nan 0.000 0.502 134 K N 0.917 121.225 120.400 -0.153 0.000 3.278 134 K HA -0.219 4.101 4.320 -0.001 0.000 0.270 134 K C -0.078 176.434 176.600 -0.147 0.000 0.955 134 K CA 0.442 56.625 56.287 -0.174 0.000 0.723 134 K CB -0.803 31.597 32.500 -0.168 0.000 1.382 134 K HN 0.279 nan 8.250 nan 0.000 0.461 135 R N 0.339 120.743 120.500 -0.160 0.000 2.586 135 R HA 0.020 4.360 4.340 -0.001 0.000 0.336 135 R C 0.492 176.705 176.300 -0.145 0.000 1.060 135 R CA 0.285 56.303 56.100 -0.136 0.000 1.079 135 R CB 0.633 30.852 30.300 -0.135 0.000 1.317 135 R HN 0.374 nan 8.270 nan 0.000 0.568 136 T N -3.371 111.087 114.554 -0.160 0.000 2.928 136 T HA 0.327 4.677 4.350 -0.001 0.000 0.284 136 T C 1.133 175.763 174.700 -0.117 0.000 1.008 136 T CA -0.769 61.237 62.100 -0.157 0.000 1.057 136 T CB 2.148 70.896 68.868 -0.200 0.000 1.018 136 T HN -0.202 nan 8.240 nan 0.000 0.493 137 V N 1.452 121.305 119.914 -0.102 0.000 2.743 137 V HA 0.361 4.480 4.120 -0.001 0.000 0.237 137 V C 0.582 176.663 176.094 -0.022 0.000 1.113 137 V CA 0.999 63.272 62.300 -0.046 0.000 1.141 137 V CB -0.554 31.247 31.823 -0.037 0.000 0.873 137 V HN 1.168 nan 8.190 nan 0.000 0.486 138 K N -1.692 118.682 120.400 -0.043 0.000 2.685 138 K HA 0.230 4.550 4.320 -0.001 0.000 0.290 138 K C -2.172 174.443 176.600 0.025 0.000 1.018 138 K CA -0.846 55.454 56.287 0.021 0.000 0.860 138 K CB 0.602 33.178 32.500 0.127 0.000 1.498 138 K HN 0.024 nan 8.250 nan 0.000 0.390 139 W N 1.772 123.171 121.300 0.166 0.000 2.316 139 W HA 0.270 4.930 4.660 -0.001 0.000 0.321 139 W C 0.425 177.037 176.519 0.155 0.000 1.203 139 W CA -0.241 57.196 57.345 0.153 0.000 1.214 139 W CB 0.903 30.441 29.460 0.129 0.000 1.169 139 W HN 0.327 nan 8.180 nan 0.000 0.561 140 E N 2.576 123.011 120.200 0.392 0.000 2.349 140 E HA 0.222 4.572 4.350 -0.001 0.000 0.262 140 E C -1.991 174.695 176.600 0.143 0.000 1.088 140 E CA -1.651 54.884 56.400 0.225 0.000 0.899 140 E CB -0.099 29.698 29.700 0.161 0.000 1.044 140 E HN 0.011 nan 8.360 nan 0.000 0.420 141 P HA 0.016 nan 4.420 nan 0.000 0.271 141 P C -0.582 176.701 177.300 -0.029 0.000 1.233 141 P CA 0.150 63.185 63.100 -0.107 0.000 0.789 141 P CB 0.641 32.143 31.700 -0.330 0.000 0.951 142 S N -0.996 114.704 115.700 -0.001 0.000 2.671 142 S HA 0.716 5.186 4.470 -0.001 0.000 0.277 142 S C -1.173 173.461 174.600 0.057 0.000 1.165 142 S CA -0.630 57.566 58.200 -0.006 0.000 0.822 142 S CB 1.247 64.394 63.200 -0.087 0.000 1.150 142 S HN 0.232 nan 8.310 nan 0.000 0.479 143 T N 1.329 115.916 114.554 0.056 0.000 2.930 143 T HA 0.434 4.783 4.350 -0.001 0.000 0.313 143 T C -0.934 173.836 174.700 0.117 0.000 1.019 143 T CA -0.428 61.741 62.100 0.114 0.000 1.004 143 T CB 1.101 70.037 68.868 0.113 0.000 0.987 143 T HN 0.708 nan 8.240 nan 0.000 0.456 144 E N 2.655 122.941 120.200 0.143 0.000 2.313 144 E HA 0.311 4.660 4.350 -0.001 0.000 0.276 144 E C -0.719 175.889 176.600 0.012 0.000 1.031 144 E CA -0.718 55.732 56.400 0.083 0.000 0.857 144 E CB 0.548 30.340 29.700 0.153 0.000 1.040 144 E HN 0.147 nan 8.360 nan 0.000 0.408 145 K N 3.693 124.072 120.400 -0.034 0.000 2.240 145 K HA 0.345 4.664 4.320 -0.001 0.000 0.271 145 K C -1.179 175.226 176.600 -0.324 0.000 1.018 145 K CA -0.381 55.764 56.287 -0.237 0.000 0.874 145 K CB 0.960 33.429 32.500 -0.052 0.000 1.098 145 K HN 0.334 nan 8.250 nan 0.000 0.458 146 L N 4.836 125.643 121.223 -0.693 0.000 2.329 146 L HA 0.583 4.923 4.340 -0.001 0.000 0.279 146 L C -0.879 175.653 176.870 -0.564 0.000 1.014 146 L CA -0.829 53.662 54.840 -0.581 0.000 0.814 146 L CB 0.725 42.359 42.059 -0.708 0.000 1.257 146 L HN 0.558 nan 8.230 nan 0.000 0.424 147 Y N 0.348 120.419 120.300 -0.382 0.000 2.571 147 Y HA 0.792 5.341 4.550 -0.001 0.000 0.341 147 Y C -0.941 174.895 175.900 -0.106 0.000 1.076 147 Y CA -1.668 56.321 58.100 -0.184 0.000 1.029 147 Y CB 0.750 39.216 38.460 0.011 0.000 1.308 147 Y HN 0.174 nan 8.280 nan 0.000 0.461 148 V N 3.287 123.211 119.914 0.018 0.000 2.607 148 V HA 0.606 4.726 4.120 -0.001 0.000 0.289 148 V C -0.155 175.947 176.094 0.013 0.000 1.053 148 V CA -0.412 61.847 62.300 -0.068 0.000 0.996 148 V CB 1.280 33.087 31.823 -0.028 0.000 0.995 148 V HN 0.842 nan 8.190 nan 0.000 0.476 149 R N 2.588 123.055 120.500 -0.055 0.000 2.536 149 R HA 0.315 4.654 4.340 -0.001 0.000 0.269 149 R C -1.146 175.140 176.300 -0.022 0.000 1.113 149 R CA -0.502 55.599 56.100 0.002 0.000 0.948 149 R CB 1.233 31.551 30.300 0.029 0.000 1.237 149 R HN 0.742 nan 8.270 nan 0.000 0.441 150 D N 3.088 123.489 120.400 0.001 0.000 2.751 150 D HA -0.182 4.458 4.640 -0.001 0.000 0.233 150 D C 0.771 177.069 176.300 -0.003 0.000 1.149 150 D CA 2.150 56.150 54.000 -0.001 0.000 0.682 150 D CB -1.115 39.683 40.800 -0.003 0.000 1.068 150 D HN 1.070 nan 8.370 nan 0.000 0.429 151 G N -2.315 106.482 108.800 -0.004 0.000 2.189 151 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.267 151 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.267 151 G C 0.532 175.437 174.900 0.008 0.000 0.975 151 G CA 1.402 46.506 45.100 0.006 0.000 0.644 151 G HN 1.304 nan 8.290 nan 0.000 0.537 152 V N -3.152 116.740 119.914 -0.037 0.000 3.182 152 V HA 0.936 5.055 4.120 -0.001 0.000 0.311 152 V C 0.043 175.978 176.094 -0.264 0.000 1.221 152 V CA -1.356 60.898 62.300 -0.077 0.000 1.060 152 V CB 1.955 33.775 31.823 -0.006 0.000 1.164 152 V HN 0.749 nan 8.190 nan 0.000 0.466 153 L N 1.701 122.666 121.223 -0.431 0.000 2.322 153 L HA 0.685 5.025 4.340 -0.001 0.000 0.281 153 L C -0.271 176.454 176.870 -0.240 0.000 1.014 153 L CA -0.221 54.336 54.840 -0.472 0.000 0.815 153 L CB 1.265 42.798 42.059 -0.877 0.000 1.247 153 L HN 0.717 nan 8.230 nan 0.000 0.421 154 K N 3.437 123.572 120.400 -0.442 0.000 2.156 154 K HA 0.799 5.119 4.320 -0.001 0.000 0.254 154 K C -0.421 175.917 176.600 -0.436 0.000 0.950 154 K CA -0.617 55.340 56.287 -0.550 0.000 0.849 154 K CB 1.949 33.812 32.500 -1.062 0.000 1.100 154 K HN 0.801 nan 8.250 nan 0.000 0.434 155 G N 2.117 110.789 108.800 -0.212 0.000 2.723 155 G HA2 0.410 4.370 3.960 -0.001 0.000 0.295 155 G HA3 0.410 4.370 3.960 -0.001 0.000 0.295 155 G C -1.314 173.571 174.900 -0.025 0.000 1.464 155 G CA -0.465 44.619 45.100 -0.027 0.000 1.012 155 G HN 0.334 nan 8.290 nan 0.000 0.522 156 D N 0.570 120.999 120.400 0.049 0.000 2.362 156 D HA 0.605 5.244 4.640 -0.001 0.000 0.247 156 D C -0.783 175.535 176.300 0.031 0.000 1.050 156 D CA -0.355 53.685 54.000 0.066 0.000 0.839 156 D CB 2.783 43.665 40.800 0.136 0.000 1.283 156 D HN 0.351 nan 8.370 nan 0.000 0.477 157 V N 2.116 122.025 119.914 -0.009 0.000 2.851 157 V HA 0.357 4.477 4.120 -0.001 0.000 0.307 157 V C -1.513 174.475 176.094 -0.177 0.000 1.129 157 V CA -0.764 61.476 62.300 -0.100 0.000 0.932 157 V CB 2.244 33.950 31.823 -0.195 0.000 1.024 157 V HN 0.389 nan 8.190 nan 0.000 0.426 158 N N 6.921 125.537 118.700 -0.140 0.000 2.406 158 N HA 0.442 5.181 4.740 -0.001 0.000 0.251 158 N C -0.520 174.866 175.510 -0.207 0.000 1.069 158 N CA -0.187 52.781 53.050 -0.138 0.000 0.947 158 N CB 1.105 39.552 38.487 -0.067 0.000 1.111 158 N HN 0.589 nan 8.380 nan 0.000 0.497 159 M N 1.102 120.531 119.600 -0.286 0.000 2.598 159 M HA 0.663 5.143 4.480 -0.001 0.000 0.317 159 M C -0.130 176.222 176.300 0.087 0.000 1.201 159 M CA -0.967 54.188 55.300 -0.242 0.000 0.971 159 M CB 1.624 33.773 32.600 -0.753 0.000 1.657 159 M HN 0.413 nan 8.290 nan 0.000 0.470 160 A N 2.385 125.392 122.820 0.312 0.000 2.488 160 A HA 0.752 5.072 4.320 -0.001 0.000 0.295 160 A C -1.572 176.244 177.584 0.385 0.000 1.045 160 A CA -0.643 51.584 52.037 0.317 0.000 0.703 160 A CB 1.330 20.435 19.000 0.176 0.000 1.271 160 A HN 0.795 nan 8.150 nan 0.000 0.400 161 L N 2.588 123.923 121.223 0.187 0.000 2.282 161 L HA 0.457 4.796 4.340 -0.001 0.000 0.288 161 L C 0.778 177.670 176.870 0.037 0.000 1.033 161 L CA -0.553 54.251 54.840 -0.059 0.000 0.807 161 L CB 1.994 43.880 42.059 -0.289 0.000 1.209 161 L HN 0.866 nan 8.230 nan 0.000 0.423 162 S N 4.030 119.699 115.700 -0.052 0.000 2.564 162 S HA 0.567 5.036 4.470 -0.001 0.000 0.278 162 S C -0.350 174.138 174.600 -0.188 0.000 1.333 162 S CA -0.739 57.288 58.200 -0.288 0.000 1.048 162 S CB 0.868 63.952 63.200 -0.193 0.000 0.900 162 S HN 0.418 nan 8.310 nan 0.000 0.505 163 L N 1.599 122.697 121.223 -0.209 0.000 2.330 163 L HA 0.485 4.824 4.340 -0.001 0.000 0.271 163 L C 0.713 177.517 176.870 -0.109 0.000 1.013 163 L CA -0.838 53.922 54.840 -0.133 0.000 0.816 163 L CB 1.320 43.315 42.059 -0.107 0.000 1.287 163 L HN 0.767 nan 8.230 nan 0.000 0.435 164 E N 1.437 121.583 120.200 -0.090 0.000 2.415 164 E HA 0.074 4.423 4.350 -0.001 0.000 0.263 164 E C 0.835 177.400 176.600 -0.058 0.000 0.995 164 E CA 1.000 57.361 56.400 -0.065 0.000 0.915 164 E CB 0.598 30.262 29.700 -0.060 0.000 0.951 164 E HN 0.799 nan 8.360 nan 0.000 0.449 165 G N 2.701 111.475 108.800 -0.045 0.000 2.195 165 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 165 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 165 G C 0.564 175.443 174.900 -0.034 0.000 0.984 165 G CA 0.127 45.207 45.100 -0.034 0.000 0.633 165 G HN 1.523 nan 8.290 nan 0.000 0.525 166 G N -1.645 107.123 108.800 -0.053 0.000 2.570 166 G HA2 0.567 4.526 3.960 -0.001 0.000 0.686 166 G HA3 0.567 4.526 3.960 -0.001 0.000 0.686 166 G C 0.954 175.814 174.900 -0.067 0.000 1.257 166 G CA 0.974 46.041 45.100 -0.055 0.000 0.846 166 G HN 2.648 nan 8.290 nan 0.000 0.627 167 G N -0.411 108.349 108.800 -0.067 0.000 2.757 167 G HA2 0.412 4.372 3.960 -0.001 0.000 0.638 167 G HA3 0.412 4.372 3.960 -0.001 0.000 0.638 167 G C -0.594 174.201 174.900 -0.175 0.000 1.344 167 G CA 0.598 45.692 45.100 -0.009 0.000 0.855 167 G HN 2.056 nan 8.290 nan 0.000 0.537 168 H N -1.629 117.488 119.070 0.078 0.000 2.797 168 H HA 0.664 5.220 4.556 -0.001 0.000 0.372 168 H C -1.041 174.402 175.328 0.191 0.000 1.168 168 H CA -0.427 55.687 56.048 0.111 0.000 1.163 168 H CB 1.893 31.711 29.762 0.092 0.000 1.778 168 H HN 0.749 nan 8.280 nan 0.000 0.551 169 Y N 1.980 122.377 120.300 0.162 0.000 2.338 169 Y HA 0.403 4.952 4.550 -0.001 0.000 0.328 169 Y C -0.856 175.173 175.900 0.215 0.000 0.965 169 Y CA -1.016 57.177 58.100 0.154 0.000 1.208 169 Y CB 0.550 39.069 38.460 0.099 0.000 1.132 169 Y HN 0.482 nan 8.280 nan 0.000 0.469 170 R N 4.094 124.616 120.500 0.036 0.000 2.459 170 R HA 0.544 4.884 4.340 -0.001 0.000 0.281 170 R C -1.076 175.121 176.300 -0.172 0.000 1.050 170 R CA -0.327 55.757 56.100 -0.028 0.000 1.055 170 R CB 1.294 31.604 30.300 0.016 0.000 1.045 170 R HN 0.789 nan 8.270 nan 0.000 0.495 171 C N 2.019 121.249 119.300 -0.117 0.000 2.782 171 C HA 0.358 4.818 4.460 -0.001 0.000 0.328 171 C C -1.544 173.373 174.990 -0.121 0.000 1.145 171 C CA -0.695 58.175 59.018 -0.246 0.000 1.358 171 C CB 1.532 28.996 27.740 -0.461 0.000 1.841 171 C HN 0.706 nan 8.230 nan 0.000 0.477 172 D N 4.028 124.386 120.400 -0.070 0.000 2.256 172 D HA 0.502 5.141 4.640 -0.001 0.000 0.240 172 D C -0.706 175.691 176.300 0.162 0.000 1.062 172 D CA 0.054 54.056 54.000 0.003 0.000 0.832 172 D CB 0.968 41.759 40.800 -0.016 0.000 1.135 172 D HN 0.335 nan 8.370 nan 0.000 0.484 173 F N 1.543 121.382 119.950 -0.186 0.000 2.421 173 F HA 0.391 4.917 4.527 -0.001 0.000 0.337 173 F C 0.811 176.518 175.800 -0.155 0.000 1.105 173 F CA -0.705 57.175 58.000 -0.201 0.000 1.049 173 F CB 1.197 40.043 39.000 -0.256 0.000 1.139 173 F HN -0.088 nan 8.300 nan 0.000 0.479 174 K N 2.432 122.818 120.400 -0.022 0.000 2.604 174 K HA 0.435 4.755 4.320 -0.001 0.000 0.247 174 K C -1.018 175.488 176.600 -0.158 0.000 0.956 174 K CA -0.461 55.789 56.287 -0.061 0.000 0.896 174 K CB 1.928 34.402 32.500 -0.044 0.000 1.131 174 K HN 0.546 nan 8.250 nan 0.000 0.440 175 T N 1.156 115.570 114.554 -0.233 0.000 2.888 175 T HA 0.390 4.740 4.350 -0.001 0.000 0.284 175 T C -0.315 174.102 174.700 -0.472 0.000 1.017 175 T CA -0.494 61.354 62.100 -0.420 0.000 1.022 175 T CB 1.700 70.143 68.868 -0.709 0.000 1.013 175 T HN 0.267 nan 8.240 nan 0.000 0.465 176 T N 2.913 117.222 114.554 -0.409 0.000 2.809 176 T HA 0.493 4.842 4.350 -0.001 0.000 0.284 176 T C -1.239 173.336 174.700 -0.210 0.000 0.992 176 T CA -0.490 61.445 62.100 -0.276 0.000 0.957 176 T CB 0.289 69.088 68.868 -0.115 0.000 0.942 176 T HN 0.401 nan 8.240 nan 0.000 0.439 177 Y N 2.092 122.457 120.300 0.109 0.000 2.341 177 Y HA 0.529 5.078 4.550 -0.001 0.000 0.337 177 Y C 0.653 176.719 175.900 0.277 0.000 1.014 177 Y CA -1.006 57.284 58.100 0.317 0.000 1.111 177 Y CB 1.296 39.964 38.460 0.346 0.000 1.194 177 Y HN 0.337 nan 8.280 nan 0.000 0.462 178 K N 2.577 123.298 120.400 0.535 0.000 2.604 178 K HA 0.683 5.002 4.320 -0.001 0.000 0.247 178 K C -0.702 176.093 176.600 0.325 0.000 0.956 178 K CA -0.714 55.795 56.287 0.370 0.000 0.896 178 K CB 1.781 34.400 32.500 0.199 0.000 1.131 178 K HN 0.756 nan 8.250 nan 0.000 0.440 179 A N 2.433 125.372 122.820 0.198 0.000 2.445 179 A HA 0.087 4.406 4.320 -0.001 0.000 0.242 179 A C 0.439 177.999 177.584 -0.040 0.000 1.075 179 A CA -0.005 51.972 52.037 -0.099 0.000 0.777 179 A CB 0.243 18.919 19.000 -0.539 0.000 1.013 179 A HN 0.786 nan 8.150 nan 0.000 0.493 180 K N 0.315 120.671 120.400 -0.074 0.000 2.476 180 K HA 0.054 4.374 4.320 -0.001 0.000 0.196 180 K C 0.143 176.702 176.600 -0.070 0.000 1.025 180 K CA 0.670 56.924 56.287 -0.056 0.000 1.138 180 K CB -0.177 32.286 32.500 -0.062 0.000 0.860 180 K HN 0.761 nan 8.250 nan 0.000 0.515 181 K N -2.334 118.006 120.400 -0.100 0.000 2.615 181 K HA 0.255 4.574 4.320 -0.001 0.000 0.291 181 K C -0.938 175.599 176.600 -0.105 0.000 1.017 181 K CA -0.985 55.249 56.287 -0.087 0.000 0.882 181 K CB 1.141 33.588 32.500 -0.088 0.000 1.522 181 K HN -0.296 nan 8.250 nan 0.000 0.412 182 V N 1.880 121.748 119.914 -0.076 0.000 2.529 182 V HA 0.258 4.377 4.120 -0.001 0.000 0.292 182 V C 0.162 176.193 176.094 -0.105 0.000 1.028 182 V CA -0.090 62.167 62.300 -0.070 0.000 1.074 182 V CB 0.426 32.224 31.823 -0.042 0.000 0.958 182 V HN 0.574 nan 8.190 nan 0.000 0.481 183 V N 2.591 122.429 119.914 -0.125 0.000 3.130 183 V HA 0.591 4.710 4.120 -0.001 0.000 0.310 183 V C -0.533 175.511 176.094 -0.084 0.000 1.158 183 V CA -1.174 61.030 62.300 -0.160 0.000 1.029 183 V CB 1.978 33.593 31.823 -0.346 0.000 1.057 183 V HN 0.755 nan 8.190 nan 0.000 0.436 184 Q N 1.896 121.651 119.800 -0.075 0.000 2.337 184 Q HA 0.478 4.818 4.340 -0.001 0.000 0.270 184 Q C -0.870 175.133 176.000 0.006 0.000 1.002 184 Q CA -0.057 55.726 55.803 -0.033 0.000 0.888 184 Q CB 1.217 29.930 28.738 -0.042 0.000 1.222 184 Q HN 0.631 nan 8.270 nan 0.000 0.400 185 L N 4.999 126.238 121.223 0.026 0.000 2.312 185 L HA 0.438 4.778 4.340 -0.001 0.000 0.281 185 L C -1.798 175.072 176.870 -0.000 0.000 1.070 185 L CA -1.979 52.882 54.840 0.036 0.000 0.805 185 L CB 0.584 42.654 42.059 0.018 0.000 1.174 185 L HN 0.461 nan 8.230 nan 0.000 0.434 186 P HA 0.217 nan 4.420 nan 0.000 0.278 186 P C -1.171 176.156 177.300 0.045 0.000 1.266 186 P CA -0.592 62.498 63.100 -0.017 0.000 0.807 186 P CB 1.256 32.921 31.700 -0.058 0.000 1.094 187 D N -0.651 119.791 120.400 0.069 0.000 2.387 187 D HA 0.119 4.759 4.640 -0.001 0.000 0.251 187 D C -0.153 176.275 176.300 0.214 0.000 1.141 187 D CA -0.154 53.919 54.000 0.121 0.000 0.987 187 D CB 0.243 41.105 40.800 0.103 0.000 1.116 187 D HN 0.334 nan 8.370 nan 0.000 0.491 188 Y N 2.052 122.385 120.300 0.055 0.000 2.805 188 Y HA -0.066 4.483 4.550 -0.001 0.000 0.331 188 Y C 0.725 176.580 175.900 -0.076 0.000 1.241 188 Y CA 0.970 59.050 58.100 -0.032 0.000 1.546 188 Y CB -0.033 38.373 38.460 -0.089 0.000 1.248 188 Y HN 0.344 nan 8.280 nan 0.000 0.559 189 H N 3.472 122.145 119.070 -0.662 0.000 2.928 189 H HA 0.488 5.044 4.556 -0.001 0.000 0.285 189 H C -1.943 172.758 175.328 -1.045 0.000 1.438 189 H CA -1.270 54.389 56.048 -0.647 0.000 1.176 189 H CB 0.738 30.377 29.762 -0.205 0.000 1.864 189 H HN 0.473 nan 8.280 nan 0.000 0.567 190 F N -0.729 119.020 119.950 -0.336 0.000 2.620 190 F HA 0.621 5.148 4.527 -0.001 0.000 0.320 190 F C -0.459 175.075 175.800 -0.445 0.000 1.069 190 F CA -1.074 56.631 58.000 -0.491 0.000 0.953 190 F CB 2.361 40.972 39.000 -0.648 0.000 1.322 190 F HN 0.303 nan 8.300 nan 0.000 0.479 191 V N 1.491 121.333 119.914 -0.120 0.000 2.532 191 V HA 0.283 4.402 4.120 -0.001 0.000 0.294 191 V C -1.199 174.799 176.094 -0.160 0.000 1.036 191 V CA -0.876 61.311 62.300 -0.188 0.000 0.876 191 V CB 1.619 33.278 31.823 -0.274 0.000 1.012 191 V HN 0.617 nan 8.190 nan 0.000 0.432 192 D N 3.486 123.854 120.400 -0.053 0.000 2.302 192 D HA 0.432 5.071 4.640 -0.001 0.000 0.248 192 D C -0.240 175.946 176.300 -0.191 0.000 1.094 192 D CA 0.149 54.146 54.000 -0.006 0.000 0.897 192 D CB 0.797 41.646 40.800 0.081 0.000 1.200 192 D HN 0.509 nan 8.370 nan 0.000 0.429 193 H N 0.706 119.771 119.070 -0.007 0.000 2.821 193 H HA 0.367 4.922 4.556 -0.001 0.000 0.373 193 H C -0.832 174.462 175.328 -0.057 0.000 1.165 193 H CA -0.460 55.559 56.048 -0.049 0.000 1.154 193 H CB 2.151 31.873 29.762 -0.067 0.000 1.765 193 H HN 0.384 nan 8.280 nan 0.000 0.549 194 H N 1.525 120.499 119.070 -0.159 0.000 3.277 194 H HA 0.299 4.854 4.556 -0.001 0.000 0.329 194 H C -1.540 173.717 175.328 -0.119 0.000 1.034 194 H CA -0.400 55.528 56.048 -0.201 0.000 1.530 194 H CB 0.359 29.876 29.762 -0.407 0.000 1.837 194 H HN 0.597 nan 8.280 nan 0.000 0.493 195 I N 3.575 124.228 120.570 0.139 0.000 2.460 195 I HA 0.445 4.614 4.170 -0.001 0.000 0.298 195 I C -0.904 175.267 176.117 0.090 0.000 0.989 195 I CA -0.344 61.012 61.300 0.093 0.000 1.173 195 I CB 0.995 39.085 38.000 0.150 0.000 1.338 195 I HN 0.631 nan 8.210 nan 0.000 0.456 196 E N 6.942 127.184 120.200 0.069 0.000 2.321 196 E HA 0.401 4.750 4.350 -0.001 0.000 0.278 196 E C -1.275 175.397 176.600 0.121 0.000 0.902 196 E CA -0.643 55.797 56.400 0.067 0.000 0.758 196 E CB 2.696 32.343 29.700 -0.089 0.000 1.213 196 E HN 0.496 nan 8.360 nan 0.000 0.426 197 I N 3.530 124.189 120.570 0.148 0.000 2.396 197 I HA 0.067 4.236 4.170 -0.001 0.000 0.289 197 I C 1.163 177.320 176.117 0.067 0.000 1.056 197 I CA -0.130 61.258 61.300 0.148 0.000 1.365 197 I CB 0.614 38.727 38.000 0.188 0.000 1.407 197 I HN 0.366 nan 8.210 nan 0.000 0.509 198 K N 3.735 124.135 120.400 -0.000 0.000 2.284 198 K HA 0.133 4.452 4.320 -0.001 0.000 0.198 198 K C 0.325 176.882 176.600 -0.073 0.000 1.048 198 K CA 0.452 56.674 56.287 -0.109 0.000 0.987 198 K CB 0.266 32.568 32.500 -0.331 0.000 0.800 198 K HN 0.759 nan 8.250 nan 0.000 0.486 199 S N -0.097 115.581 115.700 -0.037 0.000 2.567 199 S HA 0.564 5.033 4.470 -0.001 0.000 0.270 199 S C -1.198 173.348 174.600 -0.089 0.000 1.152 199 S CA -1.017 57.113 58.200 -0.116 0.000 0.835 199 S CB 1.606 64.734 63.200 -0.119 0.000 1.115 199 S HN 0.438 nan 8.310 nan 0.000 0.459 200 H N -1.557 117.364 119.070 -0.248 0.000 3.005 200 H HA 0.647 5.202 4.556 -0.001 0.000 0.311 200 H C -1.759 173.339 175.328 -0.383 0.000 1.366 200 H CA -0.747 55.073 56.048 -0.380 0.000 1.210 200 H CB -0.021 29.351 29.762 -0.651 0.000 1.894 200 H HN 0.648 nan 8.280 nan 0.000 0.520 201 D N 0.481 120.741 120.400 -0.233 0.000 2.423 201 D HA 0.144 4.784 4.640 -0.001 0.000 0.255 201 D C 1.220 177.423 176.300 -0.162 0.000 1.174 201 D CA -0.884 52.993 54.000 -0.205 0.000 1.008 201 D CB 1.182 41.905 40.800 -0.129 0.000 1.101 201 D HN 0.722 nan 8.370 nan 0.000 0.516 202 K N -0.485 119.845 120.400 -0.116 0.000 2.034 202 K HA -0.243 4.076 4.320 -0.001 0.000 0.214 202 K C 0.699 177.303 176.600 0.006 0.000 1.051 202 K CA 2.136 58.391 56.287 -0.053 0.000 0.931 202 K CB -0.222 32.257 32.500 -0.034 0.000 0.715 202 K HN 0.625 nan 8.250 nan 0.000 0.446 203 D N -1.719 118.691 120.400 0.017 0.000 2.342 203 D HA -0.073 4.567 4.640 -0.001 0.000 0.221 203 D C -0.529 175.886 176.300 0.191 0.000 1.101 203 D CA -0.293 53.768 54.000 0.102 0.000 0.837 203 D CB -0.348 40.471 40.800 0.032 0.000 0.938 203 D HN 0.360 nan 8.370 nan 0.000 0.508 204 Y N -0.502 119.739 120.300 -0.098 0.000 4.177 204 Y HA -0.305 4.245 4.550 -0.001 0.000 0.227 204 Y C 1.732 177.540 175.900 -0.154 0.000 1.154 204 Y CA 0.493 58.464 58.100 -0.215 0.000 1.887 204 Y CB -2.686 35.565 38.460 -0.349 0.000 1.594 204 Y HN 0.040 nan 8.280 nan 0.000 0.668 205 S N -0.678 115.029 115.700 0.011 0.000 2.402 205 S HA -0.073 4.396 4.470 -0.001 0.000 0.229 205 S C 0.591 175.190 174.600 -0.001 0.000 1.021 205 S CA 1.318 59.533 58.200 0.025 0.000 0.974 205 S CB -0.099 63.106 63.200 0.009 0.000 0.800 205 S HN 0.575 nan 8.310 nan 0.000 0.484 206 N N -0.170 118.493 118.700 -0.060 0.000 2.296 206 N HA 0.587 5.327 4.740 -0.001 0.000 0.294 206 N C -1.600 173.828 175.510 -0.137 0.000 1.033 206 N CA -0.346 52.657 53.050 -0.077 0.000 0.839 206 N CB 2.368 40.815 38.487 -0.066 0.000 1.395 206 N HN -0.153 nan 8.380 nan 0.000 0.479 207 V N 1.656 121.489 119.914 -0.136 0.000 2.808 207 V HA 0.437 4.556 4.120 -0.001 0.000 0.308 207 V C -0.923 175.138 176.094 -0.055 0.000 1.099 207 V CA -0.845 61.363 62.300 -0.152 0.000 0.920 207 V CB 2.071 33.673 31.823 -0.368 0.000 1.014 207 V HN 0.691 nan 8.190 nan 0.000 0.425 208 N N 3.366 122.064 118.700 -0.003 0.000 2.444 208 N HA 0.624 5.363 4.740 -0.001 0.000 0.262 208 N C -1.304 174.300 175.510 0.155 0.000 0.974 208 N CA -0.324 52.766 53.050 0.067 0.000 0.933 208 N CB 1.411 39.944 38.487 0.076 0.000 1.137 208 N HN 0.611 nan 8.380 nan 0.000 0.498 209 L N 4.013 125.349 121.223 0.190 0.000 2.346 209 L HA 0.526 4.866 4.340 -0.001 0.000 0.276 209 L C -1.065 175.982 176.870 0.296 0.000 1.006 209 L CA -0.473 54.517 54.840 0.250 0.000 0.817 209 L CB 1.178 43.369 42.059 0.220 0.000 1.272 209 L HN 0.689 nan 8.230 nan 0.000 0.421 210 H N 3.548 122.653 119.070 0.058 0.000 2.679 210 H HA 0.567 5.122 4.556 -0.001 0.000 0.367 210 H C -1.266 174.087 175.328 0.042 0.000 1.162 210 H CA -0.883 55.188 56.048 0.037 0.000 1.181 210 H CB 2.661 32.440 29.762 0.028 0.000 1.693 210 H HN 0.557 nan 8.280 nan 0.000 0.538 211 E N 1.535 121.822 120.200 0.145 0.000 2.372 211 E HA 0.167 4.516 4.350 -0.001 0.000 0.279 211 E C -1.802 174.892 176.600 0.157 0.000 0.946 211 E CA -0.758 55.706 56.400 0.106 0.000 0.769 211 E CB 2.526 32.293 29.700 0.111 0.000 1.230 211 E HN 0.821 nan 8.360 nan 0.000 0.442 212 H N 0.290 119.439 119.070 0.132 0.000 2.856 212 H HA 0.838 5.394 4.556 -0.001 0.000 0.355 212 H C -1.812 173.585 175.328 0.115 0.000 1.079 212 H CA -0.562 55.557 56.048 0.118 0.000 1.240 212 H CB 1.731 31.558 29.762 0.110 0.000 1.701 212 H HN 0.514 nan 8.280 nan 0.000 0.527 213 A N 2.891 125.828 122.820 0.195 0.000 2.475 213 A HA 0.687 5.007 4.320 -0.001 0.000 0.301 213 A C -1.183 176.413 177.584 0.020 0.000 1.059 213 A CA -0.881 51.160 52.037 0.006 0.000 0.710 213 A CB 1.611 20.505 19.000 -0.176 0.000 1.288 213 A HN 0.814 nan 8.150 nan 0.000 0.408 214 E N 0.428 120.603 120.200 -0.041 0.000 2.290 214 E HA 0.555 4.905 4.350 -0.001 0.000 0.274 214 E C -0.595 175.961 176.600 -0.074 0.000 0.889 214 E CA -0.753 55.630 56.400 -0.028 0.000 0.760 214 E CB 2.324 32.055 29.700 0.053 0.000 1.206 214 E HN 0.918 nan 8.360 nan 0.000 0.419 215 A N 3.302 125.985 122.820 -0.228 0.000 2.293 215 A HA 0.632 4.952 4.320 -0.001 0.000 0.302 215 A C -0.501 177.078 177.584 -0.009 0.000 1.119 215 A CA -0.309 51.550 52.037 -0.297 0.000 0.823 215 A CB 0.464 18.879 19.000 -0.976 0.000 1.097 215 A HN 0.762 nan 8.150 nan 0.000 0.491 216 H N -1.147 117.941 119.070 0.030 0.000 2.948 216 H HA 0.796 5.351 4.556 -0.001 0.000 0.315 216 H C -0.888 174.608 175.328 0.281 0.000 1.360 216 H CA -0.194 55.915 56.048 0.102 0.000 1.125 216 H CB 1.032 30.828 29.762 0.058 0.000 1.844 216 H HN 1.012 nan 8.280 nan 0.000 0.529 217 S N 0.000 115.911 115.700 0.352 0.000 2.498 217 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.437 58.200 0.394 0.000 1.107 217 S CB 0.000 63.352 63.200 0.253 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517