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 1gnw_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIKVFGHPAS IATRRVLIAL HEKNLDFELV HVELKDGEHK KEPFLSRNPF DATA SEQUENCE GQVPAFEDGD LKLFESRAIT QYIAHRYENQ GTNLLQTDSK NISQYAIMAI DATA SEQUENCE GMQVEDHQFD PVASKLAFEQ IFKSIYGLTT DEAVVAEEEA KLAKVLDVYE DATA SEQUENCE ARLKEFKYLA GETFTLTDLH HIPAIQYLLG TPTKKLFTER PRVNEWVAEI DATA SEQUENCE TKRPASEKVQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 I N 1.610 122.179 120.570 -0.002 0.000 2.330 3 I HA 0.400 nan 4.170 nan 0.000 0.289 3 I C -1.417 174.656 176.117 -0.074 0.000 1.001 3 I CA -0.651 60.609 61.300 -0.066 0.000 1.193 3 I CB 0.458 38.510 38.000 0.086 0.000 1.345 3 I HN 0.358 8.586 8.210 0.029 0.000 0.461 4 K N 5.784 126.032 120.400 -0.253 0.000 2.316 4 K HA 0.773 nan 4.320 nan 0.000 0.251 4 K C -1.435 174.959 176.600 -0.343 0.000 0.934 4 K CA -2.083 54.033 56.287 -0.286 0.000 0.802 4 K CB 2.798 35.020 32.500 -0.465 0.000 1.171 4 K HN 0.246 8.261 8.250 -0.392 0.000 0.426 5 V N 1.567 121.364 119.914 -0.196 0.000 2.384 5 V HA 0.545 nan 4.120 nan 0.000 0.287 5 V C -1.389 174.618 176.094 -0.145 0.000 1.020 5 V CA -1.158 61.141 62.300 -0.003 0.000 0.850 5 V CB 1.361 33.239 31.823 0.091 0.000 0.987 5 V HN 0.795 8.915 8.190 -0.116 0.000 0.436 6 F N 6.985 127.069 119.950 0.224 0.000 2.313 6 F HA 0.529 nan 4.527 nan 0.000 0.369 6 F C -0.693 175.256 175.800 0.247 0.000 1.109 6 F CA -1.088 57.063 58.000 0.251 0.000 1.132 6 F CB 0.204 39.411 39.000 0.346 0.000 1.291 6 F HN 0.300 8.880 8.300 0.466 0.000 0.496 7 G N 2.653 111.596 108.800 0.238 0.000 2.561 7 G HA2 0.308 nan 3.960 nan 0.000 0.310 7 G HA3 0.308 nan 3.960 nan 0.000 0.310 7 G C -3.050 171.856 174.900 0.010 0.000 1.292 7 G CA 0.390 45.574 45.100 0.140 0.000 0.811 7 G HN -0.061 8.330 8.290 0.169 0.000 0.482 8 H N 0.186 119.214 119.070 -0.071 0.000 2.547 8 H HA 0.529 nan 4.556 nan 0.000 0.342 8 H C -0.717 174.629 175.328 0.031 0.000 1.048 8 H CA -3.317 52.661 56.048 -0.117 0.000 1.204 8 H CB 2.763 32.437 29.762 -0.147 0.000 1.493 8 H HN -0.469 7.891 8.280 0.133 0.000 0.511 9 P HA -0.285 nan 4.420 nan 0.000 0.218 9 P C -0.189 177.253 177.300 0.236 0.000 1.146 9 P CA 2.280 65.428 63.100 0.081 0.000 0.813 9 P CB 0.319 32.033 31.700 0.023 0.000 0.778 10 A N -3.485 119.624 122.820 0.482 0.000 2.195 10 A HA 0.107 nan 4.320 nan 0.000 0.210 10 A C 0.049 177.869 177.584 0.393 0.000 1.165 10 A CA -0.458 51.846 52.037 0.444 0.000 0.806 10 A CB 0.064 19.319 19.000 0.425 0.000 0.847 10 A HN -0.360 8.280 8.150 0.882 0.039 0.482 11 S N -0.904 114.984 115.700 0.313 0.000 2.549 11 S HA -0.024 nan 4.470 nan 0.000 0.279 11 S C 1.369 176.105 174.600 0.227 0.000 1.321 11 S CA -0.906 57.422 58.200 0.212 0.000 1.054 11 S CB 1.075 64.351 63.200 0.127 0.000 0.899 11 S HN -0.468 8.018 8.310 0.357 0.038 0.497 12 I N 6.595 127.310 120.570 0.241 0.000 2.127 12 I HA -0.426 nan 4.170 nan 0.000 0.241 12 I C 1.058 177.247 176.117 0.120 0.000 1.075 12 I CA 3.899 65.331 61.300 0.220 0.000 1.334 12 I CB -0.108 38.028 38.000 0.226 0.000 1.040 12 I HN 0.605 8.944 8.210 0.216 0.000 0.405 13 A N -1.657 121.216 122.820 0.088 0.000 1.908 13 A HA -0.363 nan 4.320 nan 0.000 0.218 13 A C 2.098 179.710 177.584 0.046 0.000 1.181 13 A CA 3.272 55.335 52.037 0.043 0.000 0.627 13 A CB -1.161 17.866 19.000 0.045 0.000 0.818 13 A HN 0.122 8.329 8.150 0.096 0.000 0.445 14 T N 1.065 115.667 114.554 0.080 0.000 2.788 14 T HA -0.309 nan 4.350 nan 0.000 0.268 14 T C 2.323 177.052 174.700 0.048 0.000 1.044 14 T CA 4.677 66.824 62.100 0.078 0.000 1.139 14 T CB -0.554 68.381 68.868 0.112 0.000 0.867 14 T HN -0.572 7.728 8.240 0.100 0.000 0.454 15 R N 1.002 121.542 120.500 0.066 0.000 2.120 15 R HA -0.321 nan 4.340 nan 0.000 0.234 15 R C 1.871 178.182 176.300 0.018 0.000 1.123 15 R CA 3.620 59.748 56.100 0.048 0.000 0.975 15 R CB -0.374 29.959 30.300 0.055 0.000 0.866 15 R HN -0.204 8.046 8.270 0.096 0.077 0.446 16 R N -0.675 119.834 120.500 0.014 0.000 2.091 16 R HA -0.289 nan 4.340 nan 0.000 0.238 16 R C 2.357 178.641 176.300 -0.027 0.000 1.136 16 R CA 3.956 60.057 56.100 0.001 0.000 0.959 16 R CB -0.323 29.945 30.300 -0.054 0.000 0.856 16 R HN -0.334 7.849 8.270 0.026 0.103 0.437 17 V N -0.422 119.453 119.914 -0.065 0.000 2.323 17 V HA -0.270 nan 4.120 nan 0.000 0.244 17 V C 2.243 178.206 176.094 -0.218 0.000 1.041 17 V CA 3.768 65.992 62.300 -0.127 0.000 1.025 17 V CB -0.578 31.176 31.823 -0.115 0.000 0.656 17 V HN -0.723 7.430 8.190 -0.044 0.010 0.451 18 L N -0.713 120.371 121.223 -0.232 0.000 2.013 18 L HA -0.403 nan 4.340 nan 0.000 0.212 18 L C 2.056 178.723 176.870 -0.338 0.000 1.073 18 L CA 3.430 58.031 54.840 -0.398 0.000 0.753 18 L CB -0.763 41.200 42.059 -0.159 0.000 0.890 18 L HN -0.538 7.610 8.230 -0.136 0.000 0.432 19 I N -1.939 118.587 120.570 -0.073 0.000 2.208 19 I HA -0.650 nan 4.170 nan 0.000 0.245 19 I C 1.527 177.654 176.117 0.017 0.000 1.097 19 I CA 4.324 65.655 61.300 0.052 0.000 1.363 19 I CB -0.729 37.326 38.000 0.091 0.000 1.051 19 I HN 0.153 8.340 8.210 -0.039 0.000 0.413 20 A N 0.088 122.894 122.820 -0.024 0.000 1.908 20 A HA -0.309 nan 4.320 nan 0.000 0.218 20 A C 2.179 179.732 177.584 -0.052 0.000 1.181 20 A CA 3.241 55.271 52.037 -0.012 0.000 0.627 20 A CB -0.813 18.172 19.000 -0.025 0.000 0.818 20 A HN -0.627 7.501 8.150 -0.037 0.000 0.445 21 L N -2.431 118.684 121.223 -0.180 0.000 2.046 21 L HA -0.380 nan 4.340 nan 0.000 0.208 21 L C 2.173 179.020 176.870 -0.039 0.000 1.077 21 L CA 2.667 57.374 54.840 -0.223 0.000 0.747 21 L CB -0.975 40.678 42.059 -0.678 0.000 0.896 21 L HN -0.029 7.975 8.230 -0.253 0.073 0.432 22 H N -1.353 117.754 119.070 0.063 0.000 2.428 22 H HA -0.262 nan 4.556 nan 0.000 0.296 22 H C 3.296 178.650 175.328 0.043 0.000 1.062 22 H CA 3.075 59.185 56.048 0.102 0.000 1.350 22 H CB 0.109 29.927 29.762 0.094 0.000 1.403 22 H HN 0.040 8.125 8.280 -0.186 0.083 0.533 23 E N 1.194 121.476 120.200 0.136 0.000 2.077 23 E HA -0.250 nan 4.350 nan 0.000 0.193 23 E C 1.639 178.269 176.600 0.051 0.000 0.989 23 E CA 2.669 59.112 56.400 0.072 0.000 0.800 23 E CB -0.248 29.500 29.700 0.080 0.000 0.746 23 E HN 0.170 8.587 8.360 0.120 0.014 0.452 24 K N -3.727 116.699 120.400 0.044 0.000 2.487 24 K HA -0.026 nan 4.320 nan 0.000 0.192 24 K C -0.830 175.783 176.600 0.020 0.000 1.027 24 K CA -1.037 55.264 56.287 0.024 0.000 1.054 24 K CB -0.325 32.175 32.500 -0.001 0.000 0.824 24 K HN -0.580 7.695 8.250 0.041 0.000 0.510 25 N N -0.787 117.949 118.700 0.061 0.000 2.714 25 N HA -0.427 nan 4.740 nan 0.000 0.253 25 N C -0.381 175.158 175.510 0.047 0.000 1.024 25 N CA 0.947 54.040 53.050 0.072 0.000 0.726 25 N CB -1.021 37.489 38.487 0.038 0.000 0.908 25 N HN -0.433 7.771 8.380 0.087 0.228 0.542 26 L N -1.856 119.408 121.223 0.068 0.000 2.344 26 L HA 0.191 nan 4.340 nan 0.000 0.272 26 L C -0.527 176.433 176.870 0.149 0.000 1.035 26 L CA -0.845 54.010 54.840 0.025 0.000 0.807 26 L CB 1.451 43.451 42.059 -0.098 0.000 1.237 26 L HN -0.216 8.080 8.230 0.111 0.000 0.442 27 D N 1.295 121.728 120.400 0.055 0.000 2.225 27 D HA 0.208 nan 4.640 nan 0.000 0.248 27 D C -0.986 175.348 176.300 0.057 0.000 1.096 27 D CA 0.181 54.167 54.000 -0.023 0.000 0.863 27 D CB 1.183 41.950 40.800 -0.055 0.000 1.156 27 D HN 0.113 8.485 8.370 0.003 0.000 0.450 28 F N -1.316 118.615 119.950 -0.032 0.000 2.715 28 F HA 0.611 nan 4.527 nan 0.000 0.318 28 F C -2.330 173.442 175.800 -0.047 0.000 1.141 28 F CA -2.251 55.723 58.000 -0.044 0.000 0.950 28 F CB 2.451 41.433 39.000 -0.029 0.000 1.374 28 F HN -0.109 7.699 8.300 -0.819 0.000 0.477 29 E N 0.823 121.075 120.200 0.087 0.000 2.199 29 E HA 0.347 nan 4.350 nan 0.000 0.265 29 E C -2.093 174.562 176.600 0.093 0.000 0.882 29 E CA -1.724 54.667 56.400 -0.014 0.000 0.759 29 E CB 3.781 33.444 29.700 -0.062 0.000 1.148 29 E HN 0.417 8.883 8.360 0.177 0.000 0.412 30 L N 6.832 128.122 121.223 0.111 0.000 2.282 30 L HA 0.343 nan 4.340 nan 0.000 0.287 30 L C -1.155 175.733 176.870 0.029 0.000 1.075 30 L CA -0.455 54.455 54.840 0.116 0.000 0.839 30 L CB 0.341 42.512 42.059 0.186 0.000 1.219 30 L HN 0.361 8.622 8.230 0.051 0.000 0.434 31 V N 9.973 129.841 119.914 -0.076 0.000 2.356 31 V HA 0.036 nan 4.120 nan 0.000 0.258 31 V C -0.668 175.505 176.094 0.133 0.000 1.065 31 V CA -0.965 61.328 62.300 -0.012 0.000 0.935 31 V CB -1.488 30.229 31.823 -0.177 0.000 1.061 31 V HN 0.833 8.805 8.190 -0.195 0.100 0.484 32 H N 8.888 127.994 119.070 0.061 0.000 3.145 32 H HA -0.122 nan 4.556 nan 0.000 0.288 32 H C -0.686 174.704 175.328 0.103 0.000 0.969 32 H CA 1.149 57.230 56.048 0.055 0.000 1.444 32 H CB 0.228 29.994 29.762 0.006 0.000 1.500 32 H HN 0.034 8.451 8.280 0.229 0.000 0.552 33 V N 8.902 128.667 119.914 -0.250 0.000 2.370 33 V HA -0.004 nan 4.120 nan 0.000 0.279 33 V C -0.349 175.612 176.094 -0.222 0.000 1.029 33 V CA -0.995 61.218 62.300 -0.146 0.000 0.870 33 V CB 0.832 32.521 31.823 -0.223 0.000 0.984 33 V HN 0.453 8.329 8.190 -0.341 0.109 0.451 34 E N 7.591 127.793 120.200 0.004 0.000 1.932 34 E HA 0.115 nan 4.350 nan 0.000 0.275 34 E C 0.684 177.318 176.600 0.056 0.000 1.159 34 E CA -1.151 55.323 56.400 0.124 0.000 0.905 34 E CB -1.033 28.788 29.700 0.201 0.000 1.059 34 E HN 0.220 8.999 8.360 0.067 -0.380 0.400 35 L N 4.176 125.368 121.223 -0.051 0.000 2.046 35 L HA -0.394 nan 4.340 nan 0.000 0.208 35 L C 1.953 178.815 176.870 -0.013 0.000 1.077 35 L CA 3.566 58.253 54.840 -0.256 0.000 0.747 35 L CB -0.489 41.294 42.059 -0.460 0.000 0.896 35 L HN -0.083 8.152 8.230 0.008 0.000 0.432 36 K N -1.753 118.675 120.400 0.047 0.000 2.211 36 K HA -0.303 nan 4.320 nan 0.000 0.204 36 K C 0.676 177.335 176.600 0.098 0.000 1.047 36 K CA 2.558 58.900 56.287 0.092 0.000 0.935 36 K CB -0.342 32.234 32.500 0.127 0.000 0.728 36 K HN 0.162 8.436 8.250 0.055 0.010 0.452 37 D N -3.611 116.855 120.400 0.110 0.000 2.368 37 D HA 0.204 nan 4.640 nan 0.000 0.218 37 D C -0.059 176.297 176.300 0.093 0.000 1.112 37 D CA -0.671 53.384 54.000 0.092 0.000 0.834 37 D CB -0.074 40.779 40.800 0.089 0.000 0.953 37 D HN -0.747 7.667 8.370 0.120 0.027 0.505 38 G N -0.600 108.290 108.800 0.150 0.000 2.198 38 G HA2 -0.471 nan 3.960 nan 0.000 0.260 38 G HA3 -0.471 nan 3.960 nan 0.000 0.260 38 G C 0.680 175.621 174.900 0.068 0.000 1.025 38 G CA 0.911 46.083 45.100 0.119 0.000 0.769 38 G HN 0.143 8.347 8.290 0.182 0.195 0.507 39 E N 1.992 122.290 120.200 0.163 0.000 2.110 39 E HA -0.362 nan 4.350 nan 0.000 0.193 39 E C 1.021 177.626 176.600 0.009 0.000 0.988 39 E CA 2.916 59.362 56.400 0.077 0.000 0.804 39 E CB 0.071 29.809 29.700 0.063 0.000 0.745 39 E HN 0.077 8.532 8.360 0.191 0.019 0.458 40 H N -3.301 115.620 119.070 -0.248 0.000 2.543 40 H HA -0.068 nan 4.556 nan 0.000 0.286 40 H C 0.717 176.025 175.328 -0.032 0.000 1.037 40 H CA 1.706 57.512 56.048 -0.403 0.000 1.250 40 H CB -0.712 28.803 29.762 -0.413 0.000 1.373 40 H HN -0.097 8.510 8.280 0.566 0.013 0.580 41 K N -1.696 118.470 120.400 -0.389 0.000 2.440 41 K HA 0.169 nan 4.320 nan 0.000 0.206 41 K C -1.294 175.249 176.600 -0.096 0.000 1.025 41 K CA -0.547 55.579 56.287 -0.269 0.000 1.135 41 K CB 0.462 32.732 32.500 -0.385 0.000 0.856 41 K HN -0.329 7.510 8.250 -0.382 0.183 0.502 42 K N -1.782 118.610 120.400 -0.013 0.000 2.509 42 K HA 0.225 nan 4.320 nan 0.000 0.266 42 K C -1.202 175.432 176.600 0.057 0.000 0.987 42 K CA -1.816 54.477 56.287 0.010 0.000 0.868 42 K CB 2.113 34.614 32.500 0.002 0.000 1.421 42 K HN -0.400 7.805 8.250 0.026 0.061 0.444 43 E N 0.903 121.117 120.200 0.022 0.000 2.413 43 E HA -0.059 nan 4.350 nan 0.000 0.263 43 E C -0.481 176.144 176.600 0.041 0.000 1.015 43 E CA -1.613 54.795 56.400 0.014 0.000 0.916 43 E CB -0.615 29.079 29.700 -0.009 0.000 0.947 43 E HN 0.445 8.807 8.360 0.003 0.000 0.440 44 P HA 0.094 nan 4.420 nan 0.000 0.255 44 P C 0.337 177.618 177.300 -0.031 0.000 1.248 44 P CA 0.103 63.197 63.100 -0.009 0.000 0.807 44 P CB 0.573 32.259 31.700 -0.023 0.000 1.150 45 F N 2.484 122.390 119.950 -0.074 0.000 2.154 45 F HA -0.375 nan 4.527 nan 0.000 0.301 45 F C 0.695 176.428 175.800 -0.113 0.000 1.087 45 F CA 3.742 61.688 58.000 -0.091 0.000 1.274 45 F CB 0.046 39.030 39.000 -0.027 0.000 1.009 45 F HN -0.575 7.797 8.300 0.210 0.053 0.485 46 L N -4.330 116.871 121.223 -0.036 0.000 2.261 46 L HA -0.391 nan 4.340 nan 0.000 0.216 46 L C 1.279 177.996 176.870 -0.255 0.000 1.114 46 L CA 2.297 57.056 54.840 -0.134 0.000 0.777 46 L CB -0.638 41.374 42.059 -0.079 0.000 0.910 46 L HN -0.578 7.585 8.230 0.080 0.115 0.440 47 S N -3.389 112.165 115.700 -0.243 0.000 2.489 47 S HA -0.094 nan 4.470 nan 0.000 0.228 47 S C 0.811 175.235 174.600 -0.294 0.000 0.995 47 S CA 1.769 59.833 58.200 -0.227 0.000 0.934 47 S CB 0.253 63.353 63.200 -0.166 0.000 0.771 47 S HN -0.158 7.939 8.310 -0.201 0.092 0.522 48 R N -1.542 118.669 120.500 -0.482 0.000 2.128 48 R HA 0.042 nan 4.340 nan 0.000 0.211 48 R C 0.501 176.517 176.300 -0.474 0.000 1.067 48 R CA 1.090 56.883 56.100 -0.512 0.000 1.010 48 R CB 1.262 31.071 30.300 -0.819 0.000 0.922 48 R HN -0.306 7.431 8.270 -0.593 0.178 0.457 49 N N -1.897 116.391 118.700 -0.688 0.000 2.594 49 N HA 0.418 nan 4.740 nan 0.000 0.280 49 N C -1.947 173.239 175.510 -0.541 0.000 1.156 49 N CA -2.125 50.469 53.050 -0.759 0.000 0.831 49 N CB 2.671 40.773 38.487 -0.643 0.000 1.379 49 N HN -0.400 7.494 8.380 -0.810 0.000 0.536 50 P HA -0.105 nan 4.420 nan 0.000 0.225 50 P C -1.139 175.853 177.300 -0.512 0.000 1.148 50 P CA 1.687 64.492 63.100 -0.492 0.000 0.779 50 P CB -0.039 31.324 31.700 -0.561 0.000 0.780 51 F N -3.342 116.443 119.950 -0.275 0.000 2.773 51 F HA 0.039 nan 4.527 nan 0.000 0.304 51 F C 0.888 176.648 175.800 -0.068 0.000 1.129 51 F CA -0.297 57.615 58.000 -0.147 0.000 1.378 51 F CB -0.447 38.474 39.000 -0.132 0.000 1.095 51 F HN -0.670 7.316 8.300 -0.446 0.047 0.565 52 G N 0.416 109.258 108.800 0.070 0.000 2.393 52 G HA2 -0.454 nan 3.960 nan 0.000 0.299 52 G HA3 -0.454 nan 3.960 nan 0.000 0.299 52 G C -1.455 173.615 174.900 0.282 0.000 0.990 52 G CA 0.722 45.941 45.100 0.198 0.000 1.118 52 G HN 0.034 8.098 8.290 -0.055 0.193 0.513 53 Q N -1.313 118.697 119.800 0.350 0.000 2.421 53 Q HA 0.259 nan 4.340 nan 0.000 0.280 53 Q C -1.848 174.359 176.000 0.345 0.000 1.085 53 Q CA -1.292 54.675 55.803 0.274 0.000 0.807 53 Q CB 3.991 32.839 28.738 0.183 0.000 1.405 53 Q HN -0.920 7.732 8.270 0.347 -0.174 0.419 54 V N -4.442 115.586 119.914 0.189 0.000 2.713 54 V HA 0.555 nan 4.120 nan 0.000 0.307 54 V C -1.513 174.701 176.094 0.200 0.000 1.052 54 V CA -4.402 58.036 62.300 0.231 0.000 0.967 54 V CB -0.192 31.668 31.823 0.062 0.000 1.019 54 V HN 0.178 8.423 8.190 0.092 0.000 0.459 55 P HA 0.533 nan 4.420 nan 0.000 0.283 55 P C -2.223 175.328 177.300 0.418 0.000 1.278 55 P CA -1.264 62.026 63.100 0.317 0.000 0.834 55 P CB 1.939 33.778 31.700 0.232 0.000 1.150 56 A N -2.455 120.672 122.820 0.511 0.000 2.387 56 A HA 1.002 nan 4.320 nan 0.000 0.303 56 A C -2.365 175.588 177.584 0.615 0.000 1.145 56 A CA -1.676 50.642 52.037 0.468 0.000 0.801 56 A CB 3.761 22.905 19.000 0.240 0.000 1.342 56 A HN 0.289 8.778 8.150 0.566 0.000 0.440 57 F N -0.876 119.280 119.950 0.344 0.000 2.693 57 F HA 0.590 nan 4.527 nan 0.000 0.309 57 F C -2.961 172.995 175.800 0.261 0.000 1.129 57 F CA -0.403 57.773 58.000 0.294 0.000 0.948 57 F CB 4.391 43.481 39.000 0.150 0.000 1.315 57 F HN 0.597 9.182 8.300 0.475 0.000 0.447 58 E N 2.952 122.771 120.200 -0.635 0.000 2.304 58 E HA 0.356 nan 4.350 nan 0.000 0.277 58 E C -2.932 173.248 176.600 -0.700 0.000 0.898 58 E CA -0.735 55.417 56.400 -0.413 0.000 0.764 58 E CB 4.338 34.049 29.700 0.018 0.000 1.216 58 E HN 0.170 7.844 8.360 -1.142 0.000 0.419 59 D N 6.881 127.079 120.400 -0.337 0.000 2.420 59 D HA 0.418 nan 4.640 nan 0.000 0.255 59 D C 0.326 176.645 176.300 0.030 0.000 1.185 59 D CA -1.298 52.659 54.000 -0.071 0.000 0.904 59 D CB 1.326 42.298 40.800 0.287 0.000 1.102 59 D HN 0.572 8.714 8.370 -0.197 0.109 0.534 60 G N 8.024 116.836 108.800 0.021 0.000 2.602 60 G HA2 -0.512 nan 3.960 nan 0.000 0.310 60 G HA3 -0.512 nan 3.960 nan 0.000 0.310 60 G C -0.900 174.014 174.900 0.023 0.000 1.183 60 G CA 1.214 46.338 45.100 0.040 0.000 0.979 60 G HN 0.505 8.791 8.290 -0.006 0.000 0.545 61 D N 3.504 123.922 120.400 0.029 0.000 2.339 61 D HA 0.063 nan 4.640 nan 0.000 0.217 61 D C -0.314 175.990 176.300 0.007 0.000 1.050 61 D CA 0.036 54.047 54.000 0.018 0.000 0.856 61 D CB 0.812 41.624 40.800 0.020 0.000 0.922 61 D HN 0.157 8.553 8.370 0.042 0.000 0.518 62 L N 1.355 122.580 121.223 0.003 0.000 2.276 62 L HA 0.194 nan 4.340 nan 0.000 0.286 62 L C -2.034 174.818 176.870 -0.029 0.000 1.061 62 L CA -0.174 54.652 54.840 -0.024 0.000 0.807 62 L CB 1.157 43.185 42.059 -0.053 0.000 1.177 62 L HN -0.420 7.679 8.230 0.017 0.141 0.429 63 K N 6.199 126.593 120.400 -0.008 0.000 2.292 63 K HA 0.553 nan 4.320 nan 0.000 0.257 63 K C -1.645 174.993 176.600 0.062 0.000 0.940 63 K CA -0.630 55.679 56.287 0.037 0.000 0.811 63 K CB 1.693 34.203 32.500 0.017 0.000 1.120 63 K HN 0.245 8.485 8.250 -0.016 0.000 0.428 64 L N 3.284 124.606 121.223 0.166 0.000 2.359 64 L HA 0.582 nan 4.340 nan 0.000 0.256 64 L C -2.233 174.781 176.870 0.240 0.000 1.026 64 L CA -1.338 53.562 54.840 0.099 0.000 0.828 64 L CB 4.274 46.369 42.059 0.061 0.000 1.406 64 L HN 0.299 8.576 8.230 0.263 0.111 0.413 65 F N -2.091 117.909 119.950 0.084 0.000 2.692 65 F HA 0.648 nan 4.527 nan 0.000 0.320 65 F C -1.373 174.465 175.800 0.062 0.000 1.123 65 F CA -2.067 55.993 58.000 0.099 0.000 0.961 65 F CB 2.666 41.719 39.000 0.088 0.000 1.383 65 F HN -0.190 7.907 8.300 -0.338 0.000 0.483 66 E N 0.288 120.692 120.200 0.340 0.000 7.334 66 E HA -0.262 nan 4.350 nan 0.000 0.208 66 E C 0.077 176.689 176.600 0.021 0.000 0.948 66 E CA 0.115 56.600 56.400 0.140 0.000 1.626 66 E CB -0.785 28.895 29.700 -0.034 0.000 0.908 66 E HN 0.270 8.923 8.360 0.489 0.000 0.271 67 S N 5.412 121.121 115.700 0.014 0.000 2.383 67 S HA -0.355 nan 4.470 nan 0.000 0.229 67 S C 1.499 176.025 174.600 -0.122 0.000 1.030 67 S CA 3.538 61.702 58.200 -0.060 0.000 1.002 67 S CB 0.183 63.341 63.200 -0.069 0.000 0.829 67 S HN 0.674 9.014 8.310 0.050 0.000 0.467 68 R N 1.563 121.983 120.500 -0.132 0.000 2.066 68 R HA -0.233 nan 4.340 nan 0.000 0.232 68 R C 1.976 178.279 176.300 0.006 0.000 1.131 68 R CA 2.680 58.723 56.100 -0.096 0.000 0.955 68 R CB -1.028 29.236 30.300 -0.059 0.000 0.851 68 R HN 0.286 8.491 8.270 -0.107 0.000 0.432 69 A N -0.650 122.151 122.820 -0.032 0.000 1.908 69 A HA -0.193 nan 4.320 nan 0.000 0.218 69 A C 2.441 180.009 177.584 -0.027 0.000 1.181 69 A CA 2.812 54.830 52.037 -0.032 0.000 0.627 69 A CB -0.995 17.942 19.000 -0.104 0.000 0.818 69 A HN -0.397 7.721 8.150 -0.054 0.000 0.445 70 I N -2.956 117.554 120.570 -0.101 0.000 2.179 70 I HA -0.574 nan 4.170 nan 0.000 0.242 70 I C 1.684 177.732 176.117 -0.115 0.000 1.088 70 I CA 4.309 65.475 61.300 -0.222 0.000 1.357 70 I CB -0.110 37.659 38.000 -0.385 0.000 1.051 70 I HN -0.258 7.891 8.210 -0.103 0.000 0.409 71 T N -1.668 112.858 114.554 -0.047 0.000 2.833 71 T HA -0.351 nan 4.350 nan 0.000 0.269 71 T C 2.316 177.059 174.700 0.073 0.000 1.054 71 T CA 3.930 66.048 62.100 0.029 0.000 1.135 71 T CB -0.862 68.103 68.868 0.161 0.000 0.869 71 T HN -0.143 8.065 8.240 -0.053 0.000 0.466 72 Q N 2.140 122.008 119.800 0.113 0.000 2.083 72 Q HA -0.314 nan 4.340 nan 0.000 0.198 72 Q C 2.117 178.249 176.000 0.221 0.000 0.969 72 Q CA 3.000 58.904 55.803 0.168 0.000 0.838 72 Q CB -0.164 28.682 28.738 0.181 0.000 0.900 72 Q HN -0.453 7.859 8.270 0.101 0.019 0.436 73 Y N 1.468 121.800 120.300 0.054 0.000 2.128 73 Y HA -0.428 nan 4.550 nan 0.000 0.284 73 Y C 1.516 177.468 175.900 0.086 0.000 1.154 73 Y CA 3.408 61.538 58.100 0.050 0.000 1.149 73 Y CB -0.073 38.379 38.460 -0.012 0.000 0.976 73 Y HN -0.335 8.084 8.280 0.232 0.000 0.505 74 I N -1.312 119.248 120.570 -0.017 0.000 2.179 74 I HA -0.687 nan 4.170 nan 0.000 0.242 74 I C 1.904 178.023 176.117 0.002 0.000 1.088 74 I CA 4.111 65.419 61.300 0.013 0.000 1.357 74 I CB -0.399 37.651 38.000 0.084 0.000 1.051 74 I HN -0.059 8.228 8.210 0.128 0.000 0.409 75 A N -1.600 121.210 122.820 -0.017 0.000 1.978 75 A HA -0.360 nan 4.320 nan 0.000 0.220 75 A C 2.126 179.607 177.584 -0.171 0.000 1.170 75 A CA 3.026 55.010 52.037 -0.087 0.000 0.636 75 A CB -0.799 18.121 19.000 -0.134 0.000 0.810 75 A HN -0.184 7.972 8.150 0.009 0.000 0.448 76 H N -1.677 117.337 119.070 -0.093 0.000 2.388 76 H HA 0.001 nan 4.556 nan 0.000 0.304 76 H C 2.798 177.985 175.328 -0.234 0.000 1.049 76 H CA 3.277 59.256 56.048 -0.115 0.000 1.371 76 H CB 0.549 30.264 29.762 -0.078 0.000 1.436 76 H HN -0.570 7.610 8.280 0.028 0.117 0.544 77 R N 1.662 121.955 120.500 -0.344 0.000 2.091 77 R HA -0.251 nan 4.340 nan 0.000 0.238 77 R C 1.485 177.388 176.300 -0.662 0.000 1.136 77 R CA 1.988 57.691 56.100 -0.661 0.000 0.959 77 R CB 0.082 29.598 30.300 -1.306 0.000 0.856 77 R HN 0.298 8.205 8.270 -0.420 0.111 0.437 78 Y N -4.210 116.007 120.300 -0.139 0.000 2.774 78 Y HA 0.210 nan 4.550 nan 0.000 0.305 78 Y C -0.615 175.251 175.900 -0.057 0.000 1.067 78 Y CA -1.803 56.256 58.100 -0.069 0.000 1.304 78 Y CB -1.020 37.411 38.460 -0.048 0.000 1.209 78 Y HN -0.378 7.785 8.280 -0.186 0.006 0.543 79 E N 2.412 122.617 120.200 0.008 0.000 2.065 79 E HA -0.481 nan 4.350 nan 0.000 0.201 79 E C 0.851 177.454 176.600 0.006 0.000 1.016 79 E CA 3.833 60.221 56.400 -0.021 0.000 0.818 79 E CB -0.167 29.505 29.700 -0.047 0.000 0.749 79 E HN -0.695 7.561 8.360 -0.050 0.074 0.453 80 N N -3.940 114.775 118.700 0.024 0.000 2.461 80 N HA -0.084 nan 4.740 nan 0.000 0.188 80 N C -0.767 174.768 175.510 0.041 0.000 1.134 80 N CA 0.143 53.209 53.050 0.027 0.000 0.878 80 N CB -0.079 38.423 38.487 0.024 0.000 0.972 80 N HN 0.012 8.408 8.380 0.027 0.000 0.456 81 Q N 0.051 119.890 119.800 0.066 0.000 2.257 81 Q HA 0.074 nan 4.340 nan 0.000 0.255 81 Q C 0.196 176.220 176.000 0.040 0.000 0.920 81 Q CA -0.079 55.762 55.803 0.063 0.000 0.927 81 Q CB 1.275 30.073 28.738 0.101 0.000 1.229 81 Q HN -0.705 7.433 8.270 0.084 0.183 0.433 82 G N 3.604 112.420 108.800 0.025 0.000 2.594 82 G HA2 -0.563 nan 3.960 nan 0.000 0.297 82 G HA3 -0.563 nan 3.960 nan 0.000 0.297 82 G C -0.571 174.335 174.900 0.011 0.000 1.273 82 G CA 0.043 45.152 45.100 0.016 0.000 0.974 82 G HN 0.313 8.617 8.290 0.024 0.000 0.552 83 T N 5.444 120.003 114.554 0.008 0.000 2.799 83 T HA -0.134 nan 4.350 nan 0.000 0.296 83 T C 0.168 174.874 174.700 0.011 0.000 0.947 83 T CA 1.381 63.484 62.100 0.005 0.000 1.141 83 T CB -0.114 68.755 68.868 0.002 0.000 0.891 83 T HN -0.164 8.083 8.240 0.011 0.000 0.533 84 N N 5.158 123.856 118.700 -0.003 0.000 2.442 84 N HA -0.009 nan 4.740 nan 0.000 0.265 84 N C 0.007 175.496 175.510 -0.035 0.000 1.138 84 N CA 0.379 53.413 53.050 -0.028 0.000 0.956 84 N CB 0.630 39.094 38.487 -0.039 0.000 1.067 84 N HN 0.301 8.678 8.380 -0.005 0.000 0.474 85 L N 2.788 123.972 121.223 -0.066 0.000 2.592 85 L HA 0.073 nan 4.340 nan 0.000 0.227 85 L C -0.719 176.023 176.870 -0.213 0.000 1.127 85 L CA -0.330 54.447 54.840 -0.105 0.000 0.884 85 L CB 0.698 42.708 42.059 -0.083 0.000 1.065 85 L HN 0.284 8.470 8.230 -0.073 0.000 0.457 86 L N -3.558 117.536 121.223 -0.214 0.000 2.376 86 L HA 0.149 nan 4.340 nan 0.000 0.267 86 L C -0.331 176.406 176.870 -0.223 0.000 1.035 86 L CA -1.484 53.187 54.840 -0.282 0.000 0.800 86 L CB 1.192 43.079 42.059 -0.285 0.000 1.290 86 L HN -0.829 7.233 8.230 -0.168 0.067 0.462 87 Q N -2.404 117.252 119.800 -0.240 0.000 2.395 87 Q HA -0.117 nan 4.340 nan 0.000 0.271 87 Q C 0.554 176.501 176.000 -0.088 0.000 1.026 87 Q CA 0.544 56.252 55.803 -0.158 0.000 0.900 87 Q CB 0.620 29.269 28.738 -0.147 0.000 1.266 87 Q HN 0.175 8.251 8.270 -0.323 0.000 0.430 88 T N 2.624 117.145 114.554 -0.055 0.000 2.685 88 T HA -0.311 nan 4.350 nan 0.000 0.268 88 T C 0.139 174.832 174.700 -0.013 0.000 1.034 88 T CA 3.681 65.766 62.100 -0.025 0.000 1.149 88 T CB 0.148 69.014 68.868 -0.003 0.000 0.860 88 T HN 0.616 8.823 8.240 -0.055 0.000 0.449 89 D N -0.870 119.527 120.400 -0.006 0.000 2.540 89 D HA 0.131 nan 4.640 nan 0.000 0.251 89 D C -0.367 175.947 176.300 0.024 0.000 1.159 89 D CA -1.502 52.505 54.000 0.012 0.000 0.974 89 D CB -0.595 40.216 40.800 0.019 0.000 0.996 89 D HN -0.179 8.175 8.370 -0.013 0.008 0.512 90 S N 2.756 118.472 115.700 0.025 0.000 2.603 90 S HA -0.167 nan 4.470 nan 0.000 0.229 90 S C 0.765 175.452 174.600 0.146 0.000 0.972 90 S CA 1.333 59.578 58.200 0.076 0.000 0.935 90 S CB 0.136 63.350 63.200 0.024 0.000 0.769 90 S HN 0.064 8.380 8.310 0.009 0.000 0.536 91 K N -0.547 119.907 120.400 0.090 0.000 2.242 91 K HA -0.061 nan 4.320 nan 0.000 0.200 91 K C -0.231 176.412 176.600 0.071 0.000 1.050 91 K CA 0.344 56.675 56.287 0.074 0.000 0.981 91 K CB 0.434 32.960 32.500 0.043 0.000 0.795 91 K HN -0.742 7.605 8.250 0.063 -0.059 0.477 92 N N 1.408 120.152 118.700 0.073 0.000 2.438 92 N HA -0.123 nan 4.740 nan 0.000 0.267 92 N C 1.116 176.686 175.510 0.099 0.000 1.222 92 N CA 0.421 53.510 53.050 0.065 0.000 0.930 92 N CB -0.155 38.362 38.487 0.050 0.000 1.083 92 N HN -0.721 7.699 8.380 0.068 0.000 0.476 93 I N 6.832 127.441 120.570 0.065 0.000 2.394 93 I HA -0.391 nan 4.170 nan 0.000 0.251 93 I C 1.196 177.362 176.117 0.082 0.000 1.136 93 I CA 2.522 63.857 61.300 0.060 0.000 1.425 93 I CB 0.206 38.209 38.000 0.004 0.000 1.079 93 I HN 0.494 8.728 8.210 0.040 0.000 0.425 94 S N -0.168 115.565 115.700 0.056 0.000 2.368 94 S HA -0.310 nan 4.470 nan 0.000 0.224 94 S C 2.088 176.713 174.600 0.040 0.000 1.029 94 S CA 3.855 62.080 58.200 0.042 0.000 0.988 94 S CB -0.194 63.022 63.200 0.027 0.000 0.838 94 S HN 0.242 8.837 8.310 0.046 -0.257 0.462 95 Q N 1.234 121.059 119.800 0.043 0.000 2.084 95 Q HA -0.284 nan 4.340 nan 0.000 0.202 95 Q C 2.450 178.452 176.000 0.003 0.000 0.978 95 Q CA 2.540 58.346 55.803 0.006 0.000 0.844 95 Q CB -0.305 28.437 28.738 0.007 0.000 0.898 95 Q HN -0.707 7.825 8.270 0.051 -0.232 0.426 96 Y N 0.689 120.967 120.300 -0.036 0.000 2.242 96 Y HA -0.407 nan 4.550 nan 0.000 0.291 96 Y C 1.232 177.109 175.900 -0.037 0.000 1.137 96 Y CA 2.959 61.039 58.100 -0.033 0.000 1.181 96 Y CB -0.192 38.264 38.460 -0.007 0.000 0.989 96 Y HN -0.244 8.157 8.280 0.202 0.000 0.527 97 A N -0.048 122.884 122.820 0.185 0.000 1.902 97 A HA -0.354 nan 4.320 nan 0.000 0.217 97 A C 2.000 179.602 177.584 0.029 0.000 1.181 97 A CA 3.109 55.210 52.037 0.107 0.000 0.623 97 A CB -1.080 17.956 19.000 0.060 0.000 0.818 97 A HN 0.060 8.103 8.150 0.161 0.204 0.443 98 I N -1.111 119.444 120.570 -0.024 0.000 2.127 98 I HA -0.625 nan 4.170 nan 0.000 0.241 98 I C 1.683 177.726 176.117 -0.123 0.000 1.075 98 I CA 4.201 65.447 61.300 -0.091 0.000 1.334 98 I CB -0.099 37.813 38.000 -0.147 0.000 1.040 98 I HN -0.471 7.732 8.210 -0.011 0.000 0.405 99 M N -0.258 119.243 119.600 -0.166 0.000 2.108 99 M HA -0.470 nan 4.480 nan 0.000 0.261 99 M C 1.576 177.785 176.300 -0.151 0.000 1.066 99 M CA 3.760 58.925 55.300 -0.225 0.000 1.107 99 M CB 0.077 32.452 32.600 -0.375 0.000 1.356 99 M HN -0.692 7.499 8.290 -0.165 0.000 0.406 100 A N -0.859 121.927 122.820 -0.057 0.000 2.019 100 A HA -0.261 nan 4.320 nan 0.000 0.219 100 A C 2.061 179.651 177.584 0.011 0.000 1.164 100 A CA 2.951 55.005 52.037 0.028 0.000 0.644 100 A CB -1.056 18.031 19.000 0.145 0.000 0.805 100 A HN -0.023 8.110 8.150 -0.027 0.000 0.449 101 I N -2.135 118.432 120.570 -0.005 0.000 2.286 101 I HA -0.473 nan 4.170 nan 0.000 0.245 101 I C 1.738 177.851 176.117 -0.007 0.000 1.104 101 I CA 3.573 64.877 61.300 0.006 0.000 1.397 101 I CB -0.223 37.775 38.000 -0.004 0.000 1.072 101 I HN -0.328 7.753 8.210 -0.019 0.118 0.417 102 G N -0.133 108.634 108.800 -0.054 0.000 2.440 102 G HA2 -0.396 nan 3.960 nan 0.000 0.218 102 G HA3 -0.396 nan 3.960 nan 0.000 0.218 102 G C 1.068 175.955 174.900 -0.021 0.000 1.154 102 G CA 2.288 47.352 45.100 -0.060 0.000 0.767 102 G HN -0.370 7.804 8.290 -0.081 0.067 0.552 103 M N 1.540 121.111 119.600 -0.048 0.000 2.117 103 M HA -0.469 nan 4.480 nan 0.000 0.262 103 M C 2.124 178.409 176.300 -0.025 0.000 1.065 103 M CA 3.981 59.275 55.300 -0.011 0.000 1.114 103 M CB -0.094 32.500 32.600 -0.011 0.000 1.361 103 M HN 0.068 8.314 8.290 -0.075 0.000 0.408 104 Q N -0.024 119.752 119.800 -0.041 0.000 2.096 104 Q HA -0.275 nan 4.340 nan 0.000 0.204 104 Q C 2.276 178.172 176.000 -0.174 0.000 0.982 104 Q CA 3.845 59.573 55.803 -0.126 0.000 0.850 104 Q CB -0.279 28.473 28.738 0.023 0.000 0.901 104 Q HN -0.386 7.876 8.270 -0.014 0.000 0.422 105 V N -0.429 119.493 119.914 0.012 0.000 2.358 105 V HA -0.462 nan 4.120 nan 0.000 0.246 105 V C 2.026 178.211 176.094 0.152 0.000 1.047 105 V CA 4.213 66.582 62.300 0.115 0.000 1.035 105 V CB -0.532 31.395 31.823 0.172 0.000 0.658 105 V HN 0.431 8.459 8.190 0.028 0.179 0.452 106 E N -1.169 119.101 120.200 0.117 0.000 2.150 106 E HA -0.407 nan 4.350 nan 0.000 0.193 106 E C 1.674 178.317 176.600 0.071 0.000 0.985 106 E CA 2.988 59.448 56.400 0.099 0.000 0.814 106 E CB -0.977 28.453 29.700 -0.449 0.000 0.752 106 E HN 0.079 8.486 8.360 0.078 0.000 0.466 107 D N 0.069 120.425 120.400 -0.072 0.000 2.097 107 D HA -0.231 nan 4.640 nan 0.000 0.195 107 D C 2.177 178.426 176.300 -0.085 0.000 0.989 107 D CA 2.764 56.676 54.000 -0.146 0.000 0.827 107 D CB 0.104 40.710 40.800 -0.323 0.000 0.966 107 D HN -0.446 7.850 8.370 -0.109 0.008 0.456 108 H N -2.240 116.880 119.070 0.084 0.000 2.415 108 H HA 0.005 nan 4.556 nan 0.000 0.297 108 H C 1.748 177.121 175.328 0.073 0.000 1.048 108 H CA 1.883 57.969 56.048 0.064 0.000 1.365 108 H CB 0.661 30.454 29.762 0.053 0.000 1.421 108 H HN -0.204 7.869 8.280 -0.345 0.000 0.533 109 Q N -2.956 116.974 119.800 0.217 0.000 2.390 109 Q HA 0.023 nan 4.340 nan 0.000 0.216 109 Q C 0.877 176.978 176.000 0.168 0.000 0.916 109 Q CA 1.058 56.963 55.803 0.169 0.000 0.911 109 Q CB 0.827 29.666 28.738 0.168 0.000 1.035 109 Q HN -0.081 8.318 8.270 0.215 0.000 0.541 110 F N 1.301 121.306 119.950 0.091 0.000 2.148 110 F HA -0.054 nan 4.527 nan 0.000 0.285 110 F C 0.985 176.845 175.800 0.099 0.000 1.092 110 F CA 2.273 60.341 58.000 0.113 0.000 1.218 110 F CB 1.412 40.562 39.000 0.250 0.000 1.059 110 F HN -0.906 7.615 8.300 0.369 0.000 0.490 111 D N -0.156 120.415 120.400 0.286 0.000 2.133 111 D HA -0.224 nan 4.640 nan 0.000 0.192 111 D C -0.523 175.785 176.300 0.013 0.000 1.001 111 D CA 5.664 59.754 54.000 0.150 0.000 0.844 111 D CB -1.727 39.161 40.800 0.146 0.000 0.944 111 D HN 0.177 8.683 8.370 0.406 0.108 0.447 112 P HA -0.113 nan 4.420 nan 0.000 0.219 112 P C 1.411 178.681 177.300 -0.050 0.000 1.150 112 P CA 2.183 65.275 63.100 -0.014 0.000 0.814 112 P CB -0.288 31.415 31.700 0.005 0.000 0.787 113 V N -1.561 118.299 119.914 -0.089 0.000 2.283 113 V HA -0.349 nan 4.120 nan 0.000 0.243 113 V C 1.755 177.760 176.094 -0.148 0.000 1.039 113 V CA 4.020 66.248 62.300 -0.120 0.000 1.016 113 V CB -0.893 30.836 31.823 -0.158 0.000 0.650 113 V HN -0.688 7.438 8.190 -0.084 0.013 0.449 114 A N -1.481 121.171 122.820 -0.280 0.000 1.908 114 A HA -0.392 nan 4.320 nan 0.000 0.218 114 A C 2.066 179.633 177.584 -0.028 0.000 1.181 114 A CA 3.549 55.457 52.037 -0.216 0.000 0.627 114 A CB -0.781 17.981 19.000 -0.397 0.000 0.818 114 A HN 0.384 8.288 8.150 -0.410 0.000 0.445 115 S N -1.563 114.129 115.700 -0.012 0.000 2.368 115 S HA -0.355 nan 4.470 nan 0.000 0.225 115 S C 2.058 176.684 174.600 0.042 0.000 1.030 115 S CA 4.245 62.461 58.200 0.028 0.000 0.999 115 S CB -0.281 62.922 63.200 0.005 0.000 0.844 115 S HN -0.121 8.164 8.310 -0.042 0.000 0.459 116 K N 2.459 122.869 120.400 0.016 0.000 2.057 116 K HA -0.246 nan 4.320 nan 0.000 0.206 116 K C 1.957 178.635 176.600 0.129 0.000 1.050 116 K CA 3.064 59.384 56.287 0.055 0.000 0.935 116 K CB -0.203 32.301 32.500 0.007 0.000 0.715 116 K HN -0.815 7.425 8.250 -0.016 0.000 0.439 117 L N -2.015 119.250 121.223 0.070 0.000 2.079 117 L HA -0.298 nan 4.340 nan 0.000 0.210 117 L C 2.070 178.990 176.870 0.083 0.000 1.081 117 L CA 2.585 57.467 54.840 0.070 0.000 0.752 117 L CB -0.891 41.194 42.059 0.043 0.000 0.896 117 L HN -0.364 7.883 8.230 0.028 0.000 0.433 118 A N -0.790 122.082 122.820 0.086 0.000 1.930 118 A HA -0.179 nan 4.320 nan 0.000 0.215 118 A C 2.020 179.641 177.584 0.060 0.000 1.176 118 A CA 2.786 54.850 52.037 0.044 0.000 0.632 118 A CB -0.869 18.133 19.000 0.004 0.000 0.819 118 A HN -0.288 7.821 8.150 0.085 0.091 0.445 119 F N 0.353 120.289 119.950 -0.024 0.000 2.075 119 F HA -0.416 nan 4.527 nan 0.000 0.297 119 F C 1.313 177.160 175.800 0.079 0.000 1.113 119 F CA 3.562 61.560 58.000 -0.003 0.000 1.218 119 F CB 0.300 39.243 39.000 -0.095 0.000 0.984 119 F HN -0.047 8.398 8.300 0.240 0.000 0.472 120 E N -2.279 117.934 120.200 0.021 0.000 2.023 120 E HA -0.395 nan 4.350 nan 0.000 0.196 120 E C 2.374 178.918 176.600 -0.094 0.000 1.003 120 E CA 2.866 59.229 56.400 -0.062 0.000 0.809 120 E CB -0.466 29.278 29.700 0.074 0.000 0.755 120 E HN -0.002 8.516 8.360 0.264 0.000 0.449 121 Q N -4.528 115.252 119.800 -0.033 0.000 2.354 121 Q HA -0.050 nan 4.340 nan 0.000 0.203 121 Q C 2.020 177.991 176.000 -0.049 0.000 0.933 121 Q CA 1.715 57.501 55.803 -0.029 0.000 0.901 121 Q CB 0.974 29.719 28.738 0.011 0.000 1.007 121 Q HN -0.531 7.742 8.270 0.006 0.000 0.495 122 I N -2.025 118.509 120.570 -0.060 0.000 3.443 122 I HA -0.113 nan 4.170 nan 0.000 0.277 122 I C 0.751 176.815 176.117 -0.089 0.000 1.169 122 I CA 1.777 63.029 61.300 -0.079 0.000 1.419 122 I CB 1.264 39.193 38.000 -0.119 0.000 1.331 122 I HN -0.053 8.017 8.210 -0.052 0.108 0.458 123 F N 1.528 121.349 119.950 -0.215 0.000 2.084 123 F HA -0.469 nan 4.527 nan 0.000 0.296 123 F C 1.003 176.709 175.800 -0.157 0.000 1.111 123 F CA 4.087 61.989 58.000 -0.165 0.000 1.224 123 F CB 0.648 39.570 39.000 -0.130 0.000 0.991 123 F HN -0.596 7.727 8.300 0.037 0.000 0.471 124 K N -1.887 118.436 120.400 -0.129 0.000 2.074 124 K HA -0.496 nan 4.320 nan 0.000 0.209 124 K C 2.345 178.854 176.600 -0.152 0.000 1.048 124 K CA 3.617 59.815 56.287 -0.149 0.000 0.926 124 K CB -0.472 31.904 32.500 -0.207 0.000 0.713 124 K HN -0.297 7.844 8.250 -0.181 0.000 0.444 125 S N -1.837 113.763 115.700 -0.166 0.000 2.368 125 S HA -0.259 nan 4.470 nan 0.000 0.226 125 S C 2.445 176.902 174.600 -0.239 0.000 1.044 125 S CA 3.186 61.291 58.200 -0.159 0.000 1.062 125 S CB -0.566 62.555 63.200 -0.131 0.000 0.931 125 S HN -0.031 8.187 8.310 -0.154 0.000 0.440 126 I N 1.017 121.347 120.570 -0.400 0.000 2.145 126 I HA -0.431 nan 4.170 nan 0.000 0.244 126 I C 1.183 176.890 176.117 -0.683 0.000 1.075 126 I CA 2.949 63.869 61.300 -0.633 0.000 1.332 126 I CB 0.084 37.446 38.000 -1.062 0.000 1.033 126 I HN -0.562 7.412 8.210 -0.393 0.000 0.410 127 Y N -2.373 117.778 120.300 -0.248 0.000 2.470 127 Y HA 0.079 nan 4.550 nan 0.000 0.284 127 Y C 0.495 176.324 175.900 -0.119 0.000 1.188 127 Y CA -0.872 57.120 58.100 -0.180 0.000 1.269 127 Y CB -0.747 37.584 38.460 -0.215 0.000 1.094 127 Y HN -0.529 7.435 8.280 -0.509 0.010 0.518 128 G N -1.193 107.580 108.800 -0.045 0.000 2.187 128 G HA2 -0.501 nan 3.960 nan 0.000 0.261 128 G HA3 -0.501 nan 3.960 nan 0.000 0.261 128 G C -0.529 174.370 174.900 -0.002 0.000 1.000 128 G CA 0.702 45.786 45.100 -0.027 0.000 0.718 128 G HN -0.343 7.662 8.290 -0.131 0.207 0.519 129 L N -1.581 119.648 121.223 0.010 0.000 2.452 129 L HA -0.003 nan 4.340 nan 0.000 0.267 129 L C -0.082 176.782 176.870 -0.010 0.000 1.188 129 L CA -0.279 54.571 54.840 0.016 0.000 0.821 129 L CB 0.453 42.533 42.059 0.035 0.000 1.102 129 L HN -0.473 7.719 8.230 0.011 0.044 0.470 130 T N -0.371 114.184 114.554 0.003 0.000 2.780 130 T HA 0.100 nan 4.350 nan 0.000 0.294 130 T C 0.505 175.203 174.700 -0.004 0.000 0.949 130 T CA -1.000 61.099 62.100 -0.002 0.000 1.074 130 T CB -0.264 68.609 68.868 0.008 0.000 0.910 130 T HN -0.227 8.022 8.240 0.016 0.000 0.501 131 T N 2.030 116.576 114.554 -0.014 0.000 2.901 131 T HA 0.008 nan 4.350 nan 0.000 0.301 131 T C -0.338 174.370 174.700 0.013 0.000 1.012 131 T CA -0.772 61.321 62.100 -0.010 0.000 1.135 131 T CB 0.363 69.221 68.868 -0.017 0.000 0.936 131 T HN 0.434 8.663 8.240 -0.018 0.000 0.539 132 D N 5.312 125.730 120.400 0.031 0.000 2.352 132 D HA 0.127 nan 4.640 nan 0.000 0.245 132 D C 0.333 176.651 176.300 0.031 0.000 1.224 132 D CA -0.735 53.288 54.000 0.037 0.000 0.879 132 D CB 1.023 41.857 40.800 0.057 0.000 1.057 132 D HN 0.103 8.857 8.370 0.038 -0.361 0.491 133 E N 6.623 126.836 120.200 0.022 0.000 2.153 133 E HA -0.343 nan 4.350 nan 0.000 0.194 133 E C 1.397 178.008 176.600 0.020 0.000 0.988 133 E CA 3.141 59.552 56.400 0.019 0.000 0.811 133 E CB -0.100 29.609 29.700 0.015 0.000 0.746 133 E HN 0.331 8.703 8.360 0.020 0.000 0.466 134 A N -1.647 121.185 122.820 0.020 0.000 1.929 134 A HA -0.097 nan 4.320 nan 0.000 0.216 134 A C 1.895 179.490 177.584 0.019 0.000 1.176 134 A CA 2.857 54.904 52.037 0.017 0.000 0.628 134 A CB -0.472 18.537 19.000 0.016 0.000 0.816 134 A HN -0.313 7.990 8.150 0.021 -0.141 0.444 135 V N 0.343 120.274 119.914 0.028 0.000 2.307 135 V HA -0.333 nan 4.120 nan 0.000 0.245 135 V C 1.323 177.435 176.094 0.029 0.000 1.045 135 V CA 4.250 66.570 62.300 0.033 0.000 1.024 135 V CB -0.285 31.571 31.823 0.054 0.000 0.651 135 V HN -0.669 7.733 8.190 0.032 -0.192 0.449 136 V N -0.665 119.269 119.914 0.033 0.000 2.392 136 V HA -0.459 nan 4.120 nan 0.000 0.249 136 V C 1.291 177.396 176.094 0.017 0.000 1.059 136 V CA 3.855 66.172 62.300 0.029 0.000 1.051 136 V CB -0.900 30.942 31.823 0.031 0.000 0.658 136 V HN -0.212 8.000 8.190 0.036 0.000 0.455 137 A N -1.345 121.483 122.820 0.014 0.000 1.898 137 A HA -0.331 nan 4.320 nan 0.000 0.216 137 A C 1.662 179.246 177.584 0.001 0.000 1.181 137 A CA 3.251 55.292 52.037 0.007 0.000 0.620 137 A CB -0.667 18.337 19.000 0.007 0.000 0.819 137 A HN -0.221 7.939 8.150 0.016 0.000 0.442 138 E N -0.822 119.379 120.200 0.002 0.000 2.031 138 E HA -0.358 nan 4.350 nan 0.000 0.193 138 E C 2.285 178.878 176.600 -0.011 0.000 0.994 138 E CA 3.146 59.543 56.400 -0.004 0.000 0.800 138 E CB -0.151 29.549 29.700 -0.000 0.000 0.752 138 E HN -0.598 7.766 8.360 0.007 0.000 0.447 139 E N -1.627 118.568 120.200 -0.008 0.000 2.110 139 E HA -0.297 nan 4.350 nan 0.000 0.193 139 E C 2.704 179.284 176.600 -0.035 0.000 0.988 139 E CA 2.586 58.974 56.400 -0.021 0.000 0.804 139 E CB -0.639 29.055 29.700 -0.010 0.000 0.745 139 E HN 0.038 8.399 8.360 0.001 0.000 0.458 140 E N -1.157 119.029 120.200 -0.024 0.000 2.204 140 E HA -0.246 nan 4.350 nan 0.000 0.194 140 E C 2.100 178.673 176.600 -0.046 0.000 0.989 140 E CA 2.594 58.974 56.400 -0.035 0.000 0.824 140 E CB -0.384 29.306 29.700 -0.015 0.000 0.756 140 E HN -0.287 8.063 8.360 -0.010 0.004 0.477 141 A N -0.058 122.742 122.820 -0.034 0.000 1.898 141 A HA -0.210 nan 4.320 nan 0.000 0.216 141 A C 1.965 179.522 177.584 -0.045 0.000 1.181 141 A CA 2.989 55.006 52.037 -0.034 0.000 0.620 141 A CB -0.712 18.275 19.000 -0.023 0.000 0.819 141 A HN -0.651 7.343 8.150 -0.025 0.140 0.442 142 K N -1.089 119.284 120.400 -0.046 0.000 2.057 142 K HA -0.308 nan 4.320 nan 0.000 0.207 142 K C 2.254 178.808 176.600 -0.077 0.000 1.049 142 K CA 2.972 59.228 56.287 -0.052 0.000 0.931 142 K CB -0.118 32.353 32.500 -0.047 0.000 0.714 142 K HN -0.651 7.498 8.250 -0.040 0.077 0.440 143 L N -0.864 120.300 121.223 -0.100 0.000 2.017 143 L HA -0.365 nan 4.340 nan 0.000 0.208 143 L C 1.418 178.196 176.870 -0.153 0.000 1.073 143 L CA 2.863 57.617 54.840 -0.142 0.000 0.745 143 L CB -0.516 41.443 42.059 -0.167 0.000 0.894 143 L HN -0.063 8.114 8.230 -0.087 0.000 0.432 144 A N -1.702 121.040 122.820 -0.131 0.000 1.892 144 A HA -0.460 nan 4.320 nan 0.000 0.218 144 A C 1.698 179.218 177.584 -0.106 0.000 1.188 144 A CA 3.524 55.487 52.037 -0.122 0.000 0.631 144 A CB -1.101 17.849 19.000 -0.083 0.000 0.822 144 A HN -0.138 7.946 8.150 -0.110 0.000 0.447 145 K N -1.843 118.506 120.400 -0.085 0.000 2.020 145 K HA -0.324 nan 4.320 nan 0.000 0.212 145 K C 2.318 178.859 176.600 -0.097 0.000 1.050 145 K CA 3.096 59.340 56.287 -0.070 0.000 0.929 145 K CB -0.122 32.347 32.500 -0.051 0.000 0.714 145 K HN -0.741 7.463 8.250 -0.077 0.000 0.443 146 V N -0.269 119.567 119.914 -0.130 0.000 2.407 146 V HA -0.330 nan 4.120 nan 0.000 0.248 146 V C 2.370 178.229 176.094 -0.392 0.000 1.055 146 V CA 4.152 66.322 62.300 -0.218 0.000 1.049 146 V CB -0.629 31.079 31.823 -0.192 0.000 0.662 146 V HN -0.490 7.632 8.190 -0.113 0.000 0.455 147 L N -1.592 119.453 121.223 -0.297 0.000 2.201 147 L HA -0.422 nan 4.340 nan 0.000 0.212 147 L C 2.051 178.850 176.870 -0.119 0.000 1.105 147 L CA 3.133 57.824 54.840 -0.248 0.000 0.775 147 L CB -0.952 40.986 42.059 -0.201 0.000 0.913 147 L HN 0.448 8.349 8.230 -0.224 0.195 0.440 148 D N -0.347 119.996 120.400 -0.094 0.000 2.178 148 D HA -0.183 nan 4.640 nan 0.000 0.202 148 D C 2.505 178.796 176.300 -0.015 0.000 0.974 148 D CA 3.712 57.687 54.000 -0.042 0.000 0.841 148 D CB -0.233 40.545 40.800 -0.036 0.000 0.953 148 D HN 0.142 8.320 8.370 -0.111 0.125 0.478 149 V N 0.695 120.594 119.914 -0.025 0.000 2.270 149 V HA -0.366 nan 4.120 nan 0.000 0.245 149 V C 2.061 178.235 176.094 0.133 0.000 1.043 149 V CA 4.584 66.910 62.300 0.043 0.000 1.014 149 V CB -0.697 31.157 31.823 0.052 0.000 0.645 149 V HN -0.655 7.383 8.190 -0.077 0.105 0.447 150 Y N -1.857 118.379 120.300 -0.107 0.000 2.207 150 Y HA -0.435 nan 4.550 nan 0.000 0.287 150 Y C 2.161 177.950 175.900 -0.185 0.000 1.156 150 Y CA 0.436 58.404 58.100 -0.220 0.000 1.182 150 Y CB -1.607 36.650 38.460 -0.337 0.000 0.979 150 Y HN -0.299 7.997 8.280 0.026 0.000 0.521 151 E N -0.091 120.143 120.200 0.058 0.000 2.058 151 E HA -0.430 nan 4.350 nan 0.000 0.194 151 E C 2.162 178.766 176.600 0.007 0.000 0.997 151 E CA 2.818 59.230 56.400 0.020 0.000 0.801 151 E CB -0.583 29.129 29.700 0.020 0.000 0.746 151 E HN -0.005 8.307 8.360 0.058 0.083 0.450 152 A N -1.210 121.619 122.820 0.016 0.000 1.930 152 A HA -0.192 nan 4.320 nan 0.000 0.217 152 A C 1.785 179.381 177.584 0.020 0.000 1.175 152 A CA 2.614 54.660 52.037 0.015 0.000 0.627 152 A CB -0.521 18.491 19.000 0.020 0.000 0.815 152 A HN -0.586 7.578 8.150 0.024 0.000 0.443 153 R N -2.056 118.454 120.500 0.015 0.000 2.075 153 R HA -0.169 nan 4.340 nan 0.000 0.232 153 R C 2.577 178.892 176.300 0.025 0.000 1.126 153 R CA 1.789 57.903 56.100 0.022 0.000 0.963 153 R CB -0.050 30.216 30.300 -0.057 0.000 0.858 153 R HN -0.502 7.779 8.270 0.018 0.000 0.435 154 L N -1.797 119.390 121.223 -0.059 0.000 2.376 154 L HA -0.219 nan 4.340 nan 0.000 0.219 154 L C 1.357 178.208 176.870 -0.032 0.000 1.133 154 L CA 1.985 56.779 54.840 -0.077 0.000 0.816 154 L CB -0.536 41.434 42.059 -0.147 0.000 0.933 154 L HN 0.322 8.398 8.230 -0.079 0.106 0.449 155 K N -3.149 117.240 120.400 -0.019 0.000 2.486 155 K HA -0.246 nan 4.320 nan 0.000 0.194 155 K C 0.788 177.353 176.600 -0.058 0.000 1.033 155 K CA 1.870 58.140 56.287 -0.028 0.000 1.004 155 K CB -0.323 32.166 32.500 -0.018 0.000 0.798 155 K HN -0.597 7.488 8.250 -0.010 0.159 0.495 156 E N -4.164 115.998 120.200 -0.063 0.000 2.474 156 E HA 0.025 nan 4.350 nan 0.000 0.215 156 E C -0.100 176.221 176.600 -0.464 0.000 0.867 156 E CA 0.055 56.323 56.400 -0.220 0.000 1.135 156 E CB 2.458 32.045 29.700 -0.189 0.000 1.147 156 E HN -0.618 7.566 8.360 0.001 0.177 0.534 157 F N -1.437 118.475 119.950 -0.064 0.000 2.565 157 F HA 0.225 nan 4.527 nan 0.000 0.313 157 F C -0.037 175.712 175.800 -0.085 0.000 1.091 157 F CA -0.881 57.086 58.000 -0.056 0.000 0.915 157 F CB 2.738 41.706 39.000 -0.054 0.000 1.208 157 F HN -0.565 7.807 8.300 0.121 0.000 0.453 158 K N 3.535 124.003 120.400 0.113 0.000 2.063 158 K HA -0.201 nan 4.320 nan 0.000 0.208 158 K C -0.495 175.947 176.600 -0.262 0.000 1.048 158 K CA 2.278 58.516 56.287 -0.082 0.000 0.928 158 K CB 0.475 32.945 32.500 -0.051 0.000 0.713 158 K HN 0.273 8.626 8.250 0.172 0.000 0.442 159 Y N -6.359 114.021 120.300 0.132 0.000 2.659 159 Y HA 0.219 nan 4.550 nan 0.000 0.333 159 Y C 1.299 177.129 175.900 -0.117 0.000 1.064 159 Y CA -1.386 56.766 58.100 0.088 0.000 1.141 159 Y CB 2.587 41.124 38.460 0.130 0.000 1.316 159 Y HN -0.498 7.954 8.280 0.288 0.000 0.509 160 L N 1.502 122.672 121.223 -0.090 0.000 2.042 160 L HA -0.394 nan 4.340 nan 0.000 0.210 160 L C 1.276 177.967 176.870 -0.299 0.000 1.076 160 L CA 3.457 58.092 54.840 -0.342 0.000 0.749 160 L CB -0.249 41.512 42.059 -0.497 0.000 0.893 160 L HN 0.358 8.941 8.230 0.083 -0.303 0.432 161 A N -6.730 115.951 122.820 -0.231 0.000 2.308 161 A HA 0.063 nan 4.320 nan 0.000 0.217 161 A C -0.307 177.075 177.584 -0.337 0.000 1.216 161 A CA -0.373 51.488 52.037 -0.293 0.000 0.864 161 A CB 0.385 19.231 19.000 -0.257 0.000 0.902 161 A HN 0.098 8.163 8.150 -0.142 0.000 0.499 162 G N -2.182 106.474 108.800 -0.240 0.000 2.404 162 G HA2 -0.029 nan 3.960 nan 0.000 0.253 162 G HA3 -0.029 nan 3.960 nan 0.000 0.253 162 G C -1.789 173.254 174.900 0.239 0.000 1.253 162 G CA 0.209 45.245 45.100 -0.106 0.000 0.917 162 G HN -0.835 7.387 8.290 -0.115 0.000 0.480 163 E N -1.293 119.072 120.200 0.274 0.000 2.437 163 E HA 0.111 nan 4.350 nan 0.000 0.189 163 E C -0.956 175.840 176.600 0.327 0.000 1.054 163 E CA 0.184 56.768 56.400 0.306 0.000 0.874 163 E CB -0.098 29.732 29.700 0.216 0.000 1.011 163 E HN 0.367 8.853 8.360 0.210 0.000 0.474 164 T N -0.778 113.902 114.554 0.209 0.000 2.908 164 T HA 0.178 nan 4.350 nan 0.000 0.290 164 T C -1.472 173.044 174.700 -0.307 0.000 1.034 164 T CA -1.074 61.034 62.100 0.013 0.000 1.010 164 T CB 2.095 70.942 68.868 -0.036 0.000 1.068 164 T HN -0.525 7.724 8.240 0.149 0.080 0.481 165 F N 4.292 123.740 119.950 -0.837 0.000 2.467 165 F HA 0.007 nan 4.527 nan 0.000 0.362 165 F C -0.905 174.649 175.800 -0.411 0.000 1.090 165 F CA 0.309 57.748 58.000 -0.936 0.000 1.202 165 F CB 0.914 39.404 39.000 -0.849 0.000 1.113 165 F HN 0.083 8.158 8.300 -0.374 0.000 0.541 166 T N 3.114 117.166 114.554 -0.838 0.000 2.669 166 T HA 0.422 nan 4.350 nan 0.000 0.283 166 T C -0.276 173.974 174.700 -0.749 0.000 1.019 166 T CA -1.636 60.096 62.100 -0.612 0.000 1.039 166 T CB 3.023 71.641 68.868 -0.417 0.000 1.374 166 T HN 0.639 8.697 8.240 -0.919 -0.369 0.523 167 L N 0.474 121.369 121.223 -0.546 0.000 2.261 167 L HA -0.163 nan 4.340 nan 0.000 0.216 167 L C 1.913 178.345 176.870 -0.730 0.000 1.114 167 L CA 2.733 57.200 54.840 -0.623 0.000 0.777 167 L CB -1.013 40.710 42.059 -0.560 0.000 0.910 167 L HN 0.321 8.278 8.230 -0.455 0.000 0.440 168 T N 1.062 115.318 114.554 -0.498 0.000 2.737 168 T HA -0.298 nan 4.350 nan 0.000 0.265 168 T C 1.595 176.253 174.700 -0.069 0.000 1.038 168 T CA 5.108 67.038 62.100 -0.284 0.000 1.144 168 T CB -0.438 68.299 68.868 -0.217 0.000 0.866 168 T HN -0.492 7.432 8.240 -0.468 0.036 0.434 169 D N 2.030 122.305 120.400 -0.210 0.000 2.103 169 D HA -0.188 nan 4.640 nan 0.000 0.199 169 D C 2.251 178.530 176.300 -0.035 0.000 0.978 169 D CA 3.174 57.170 54.000 -0.007 0.000 0.829 169 D CB -0.539 40.202 40.800 -0.097 0.000 0.981 169 D HN -0.359 7.760 8.370 -0.419 0.000 0.464 170 L N 0.317 121.320 121.223 -0.367 0.000 2.051 170 L HA -0.463 nan 4.340 nan 0.000 0.214 170 L C 2.293 179.253 176.870 0.149 0.000 1.076 170 L CA 3.463 58.280 54.840 -0.039 0.000 0.758 170 L CB 0.063 42.071 42.059 -0.086 0.000 0.890 170 L HN -0.104 7.637 8.230 -0.816 0.000 0.433 171 H N -2.049 117.007 119.070 -0.023 0.000 2.457 171 H HA -0.275 nan 4.556 nan 0.000 0.297 171 H C 2.385 177.687 175.328 -0.043 0.000 1.092 171 H CA 2.493 58.513 56.048 -0.047 0.000 1.309 171 H CB -0.684 29.006 29.762 -0.119 0.000 1.382 171 H HN -0.434 7.824 8.280 -0.021 0.010 0.535 172 H N -1.409 117.723 119.070 0.104 0.000 2.551 172 H HA 0.042 nan 4.556 nan 0.000 0.266 172 H C 1.619 176.972 175.328 0.041 0.000 0.964 172 H CA 2.289 58.355 56.048 0.029 0.000 1.180 172 H CB -0.485 29.246 29.762 -0.052 0.000 1.408 172 H HN -0.123 8.212 8.280 0.359 0.160 0.563 173 I N 0.704 121.356 120.570 0.137 0.000 2.113 173 I HA -0.362 nan 4.170 nan 0.000 0.238 173 I C -1.043 175.099 176.117 0.041 0.000 1.070 173 I CA 6.047 67.377 61.300 0.049 0.000 1.332 173 I CB -2.591 35.437 38.000 0.045 0.000 1.044 173 I HN -0.021 8.117 8.210 0.153 0.164 0.402 174 P HA -0.319 nan 4.420 nan 0.000 0.216 174 P C 0.774 178.113 177.300 0.066 0.000 1.157 174 P CA 3.719 66.825 63.100 0.010 0.000 0.880 174 P CB -0.823 30.915 31.700 0.063 0.000 0.791 175 A N -3.654 119.306 122.820 0.234 0.000 1.898 175 A HA -0.212 nan 4.320 nan 0.000 0.216 175 A C 2.309 180.085 177.584 0.319 0.000 1.181 175 A CA 2.779 55.032 52.037 0.359 0.000 0.620 175 A CB -0.629 18.641 19.000 0.451 0.000 0.819 175 A HN -0.048 8.246 8.150 0.239 0.000 0.442 176 I N -1.443 119.284 120.570 0.262 0.000 2.315 176 I HA -0.640 nan 4.170 nan 0.000 0.248 176 I C 2.043 178.113 176.117 -0.078 0.000 1.117 176 I CA 3.871 65.204 61.300 0.054 0.000 1.404 176 I CB -0.138 37.814 38.000 -0.080 0.000 1.071 176 I HN -0.562 7.817 8.210 0.281 0.000 0.419 177 Q N -0.813 118.940 119.800 -0.077 0.000 2.096 177 Q HA -0.403 nan 4.340 nan 0.000 0.204 177 Q C 2.756 178.714 176.000 -0.070 0.000 0.982 177 Q CA 3.272 58.993 55.803 -0.137 0.000 0.850 177 Q CB -0.088 28.520 28.738 -0.218 0.000 0.901 177 Q HN -0.015 8.225 8.270 -0.050 0.000 0.422 178 Y N -2.587 117.734 120.300 0.035 0.000 2.242 178 Y HA -0.233 nan 4.550 nan 0.000 0.291 178 Y C 2.759 178.689 175.900 0.051 0.000 1.137 178 Y CA 2.445 60.576 58.100 0.051 0.000 1.181 178 Y CB 0.076 38.584 38.460 0.081 0.000 0.989 178 Y HN -0.698 7.580 8.280 -0.003 0.000 0.527 179 L N -1.741 119.625 121.223 0.238 0.000 2.376 179 L HA -0.252 nan 4.340 nan 0.000 0.219 179 L C 2.083 179.025 176.870 0.120 0.000 1.133 179 L CA 2.097 57.054 54.840 0.194 0.000 0.816 179 L CB -0.418 41.810 42.059 0.282 0.000 0.933 179 L HN -0.287 8.008 8.230 0.236 0.076 0.449 180 L N -1.003 120.231 121.223 0.018 0.000 2.376 180 L HA -0.068 nan 4.340 nan 0.000 0.219 180 L C 0.941 177.834 176.870 0.038 0.000 1.133 180 L CA 1.079 55.908 54.840 -0.019 0.000 0.816 180 L CB -0.556 41.444 42.059 -0.099 0.000 0.933 180 L HN -0.321 7.871 8.230 0.001 0.039 0.449 181 G N -4.042 104.800 108.800 0.069 0.000 3.702 181 G HA2 0.040 nan 3.960 nan 0.000 0.288 181 G HA3 0.040 nan 3.960 nan 0.000 0.288 181 G C -1.327 173.620 174.900 0.077 0.000 1.193 181 G CA 0.060 45.202 45.100 0.069 0.000 0.952 181 G HN -0.665 7.532 8.290 0.095 0.150 0.544 182 T N 0.444 115.051 114.554 0.088 0.000 2.865 182 T HA 0.452 nan 4.350 nan 0.000 0.294 182 T C -1.974 172.780 174.700 0.090 0.000 1.119 182 T CA -2.538 59.613 62.100 0.085 0.000 1.007 182 T CB 1.546 70.476 68.868 0.103 0.000 1.225 182 T HN -0.780 7.420 8.240 0.095 0.097 0.515 183 P HA 0.123 nan 4.420 nan 0.000 0.242 183 P C 0.317 177.678 177.300 0.102 0.000 1.197 183 P CA 1.151 64.298 63.100 0.077 0.000 0.765 183 P CB 0.150 31.882 31.700 0.054 0.000 0.936 184 T N 2.094 116.728 114.554 0.133 0.000 3.085 184 T HA -0.086 nan 4.350 nan 0.000 0.263 184 T C 1.384 176.261 174.700 0.294 0.000 1.127 184 T CA 3.587 65.791 62.100 0.174 0.000 1.103 184 T CB -1.001 67.985 68.868 0.197 0.000 0.921 184 T HN 0.349 8.575 8.240 0.128 0.091 0.510 185 K N 0.608 121.175 120.400 0.279 0.000 2.280 185 K HA -0.330 nan 4.320 nan 0.000 0.202 185 K C 1.196 177.986 176.600 0.317 0.000 1.047 185 K CA 2.856 59.352 56.287 0.349 0.000 0.942 185 K CB -0.866 31.739 32.500 0.175 0.000 0.739 185 K HN -0.415 7.892 8.250 0.196 0.060 0.457 186 K N -0.016 120.498 120.400 0.190 0.000 2.063 186 K HA -0.274 nan 4.320 nan 0.000 0.208 186 K C 2.001 178.664 176.600 0.106 0.000 1.048 186 K CA 2.986 59.350 56.287 0.128 0.000 0.928 186 K CB -0.212 32.335 32.500 0.079 0.000 0.713 186 K HN -0.827 7.482 8.250 0.162 0.039 0.442 187 L N -3.065 118.191 121.223 0.055 0.000 2.265 187 L HA -0.325 nan 4.340 nan 0.000 0.215 187 L C 2.230 179.023 176.870 -0.128 0.000 1.117 187 L CA 2.996 57.781 54.840 -0.092 0.000 0.782 187 L CB -0.435 41.482 42.059 -0.236 0.000 0.914 187 L HN -0.515 7.764 8.230 0.081 0.000 0.441 188 F N -1.938 118.081 119.950 0.116 0.000 2.220 188 F HA -0.133 nan 4.527 nan 0.000 0.290 188 F C 2.757 178.626 175.800 0.116 0.000 1.080 188 F CA 3.845 61.934 58.000 0.147 0.000 1.318 188 F CB -0.397 38.703 39.000 0.166 0.000 1.063 188 F HN -0.504 7.842 8.300 0.338 0.157 0.498 189 T N 0.972 115.703 114.554 0.296 0.000 2.759 189 T HA -0.278 nan 4.350 nan 0.000 0.269 189 T C 1.345 176.119 174.700 0.123 0.000 1.042 189 T CA 3.481 65.688 62.100 0.179 0.000 1.140 189 T CB -0.394 68.560 68.868 0.142 0.000 0.864 189 T HN -0.020 8.425 8.240 0.342 0.000 0.455 190 E N -1.066 119.195 120.200 0.102 0.000 2.358 190 E HA -0.128 nan 4.350 nan 0.000 0.195 190 E C 0.474 177.109 176.600 0.058 0.000 1.010 190 E CA 0.640 57.079 56.400 0.065 0.000 0.856 190 E CB 0.367 30.093 29.700 0.043 0.000 0.795 190 E HN 0.064 8.470 8.360 0.111 0.020 0.504 191 R N 0.508 121.053 120.500 0.076 0.000 2.239 191 R HA 0.443 nan 4.340 nan 0.000 0.332 191 R C -1.714 174.643 176.300 0.095 0.000 0.988 191 R CA -3.176 52.966 56.100 0.069 0.000 0.859 191 R CB -0.212 30.124 30.300 0.059 0.000 1.148 191 R HN -0.714 7.472 8.270 0.101 0.144 0.482 192 P HA -0.390 nan 4.420 nan 0.000 0.212 192 P C 1.429 178.779 177.300 0.085 0.000 1.174 192 P CA 3.323 66.464 63.100 0.069 0.000 0.934 192 P CB 0.080 31.807 31.700 0.044 0.000 0.791 193 R N -3.821 116.721 120.500 0.071 0.000 2.120 193 R HA -0.173 nan 4.340 nan 0.000 0.234 193 R C 2.793 179.179 176.300 0.142 0.000 1.123 193 R CA 2.200 58.344 56.100 0.074 0.000 0.975 193 R CB -0.770 29.547 30.300 0.029 0.000 0.866 193 R HN -0.510 8.073 8.270 0.054 -0.280 0.446 194 V N 1.387 121.409 119.914 0.180 0.000 2.453 194 V HA -0.331 nan 4.120 nan 0.000 0.247 194 V C 1.550 177.902 176.094 0.431 0.000 1.048 194 V CA 4.212 66.714 62.300 0.336 0.000 1.049 194 V CB -0.779 31.229 31.823 0.310 0.000 0.672 194 V HN -0.104 8.345 8.190 0.139 -0.176 0.457 195 N N -0.600 118.274 118.700 0.290 0.000 2.069 195 N HA -0.449 nan 4.740 nan 0.000 0.191 195 N C 1.601 177.216 175.510 0.175 0.000 1.031 195 N CA 4.026 57.217 53.050 0.236 0.000 0.852 195 N CB 0.083 38.670 38.487 0.167 0.000 1.018 195 N HN 0.223 8.740 8.380 0.229 0.000 0.423 196 E N 0.448 120.740 120.200 0.154 0.000 2.077 196 E HA -0.331 nan 4.350 nan 0.000 0.193 196 E C 1.877 178.555 176.600 0.130 0.000 0.989 196 E CA 3.045 59.509 56.400 0.106 0.000 0.800 196 E CB -0.195 29.552 29.700 0.078 0.000 0.746 196 E HN -0.536 7.917 8.360 0.154 0.000 0.452 197 W N 0.077 121.372 121.300 -0.008 0.000 2.358 197 W HA -0.352 nan 4.660 nan 0.000 0.303 197 W C 1.817 178.358 176.519 0.037 0.000 1.208 197 W CA 4.108 61.438 57.345 -0.025 0.000 1.274 197 W CB 0.075 29.520 29.460 -0.025 0.000 1.138 197 W HN -0.513 7.884 8.180 0.362 0.000 0.515 198 V N -0.955 118.930 119.914 -0.047 0.000 2.343 198 V HA -0.596 nan 4.120 nan 0.000 0.247 198 V C 1.966 177.941 176.094 -0.198 0.000 1.051 198 V CA 4.315 66.450 62.300 -0.276 0.000 1.036 198 V CB -1.270 30.518 31.823 -0.058 0.000 0.654 198 V HN 0.113 8.474 8.190 0.286 0.000 0.451 199 A N -1.519 121.256 122.820 -0.076 0.000 1.940 199 A HA -0.370 nan 4.320 nan 0.000 0.219 199 A C 2.271 179.806 177.584 -0.081 0.000 1.176 199 A CA 3.442 55.442 52.037 -0.062 0.000 0.631 199 A CB -0.889 18.102 19.000 -0.016 0.000 0.814 199 A HN 0.136 8.205 8.150 -0.007 0.077 0.446 200 E N -1.888 118.265 120.200 -0.078 0.000 2.047 200 E HA -0.272 nan 4.350 nan 0.000 0.191 200 E C 2.319 178.869 176.600 -0.083 0.000 0.987 200 E CA 2.916 59.288 56.400 -0.048 0.000 0.799 200 E CB 0.168 29.882 29.700 0.022 0.000 0.752 200 E HN -0.572 7.658 8.360 -0.068 0.089 0.449 201 I N -7.143 113.336 120.570 -0.151 0.000 2.439 201 I HA -0.175 nan 4.170 nan 0.000 0.251 201 I C 1.809 177.836 176.117 -0.149 0.000 1.139 201 I CA 3.007 64.228 61.300 -0.131 0.000 1.438 201 I CB 0.017 37.910 38.000 -0.179 0.000 1.085 201 I HN -0.262 7.795 8.210 -0.255 0.000 0.427 202 T N -3.021 111.431 114.554 -0.171 0.000 3.043 202 T HA -0.093 nan 4.350 nan 0.000 0.263 202 T C 1.307 175.940 174.700 -0.111 0.000 1.094 202 T CA 2.469 64.487 62.100 -0.137 0.000 1.127 202 T CB -0.402 68.376 68.868 -0.150 0.000 0.905 202 T HN 0.076 8.195 8.240 -0.202 0.000 0.490 203 K N -0.050 120.285 120.400 -0.108 0.000 2.487 203 K HA -0.067 nan 4.320 nan 0.000 0.192 203 K C -0.118 176.421 176.600 -0.102 0.000 1.027 203 K CA -0.157 56.076 56.287 -0.089 0.000 1.054 203 K CB 0.619 33.075 32.500 -0.073 0.000 0.824 203 K HN -0.527 7.655 8.250 -0.114 0.000 0.510 204 R N 0.149 120.568 120.500 -0.134 0.000 2.537 204 R HA 0.062 nan 4.340 nan 0.000 0.280 204 R C -0.597 175.632 176.300 -0.118 0.000 1.058 204 R CA -1.389 54.614 56.100 -0.161 0.000 1.057 204 R CB -0.425 29.719 30.300 -0.259 0.000 0.973 204 R HN -0.783 7.337 8.270 -0.142 0.064 0.438 205 P HA -0.170 nan 4.420 nan 0.000 0.218 205 P C 0.219 177.466 177.300 -0.087 0.000 1.148 205 P CA 2.815 65.861 63.100 -0.091 0.000 0.822 205 P CB -0.058 31.592 31.700 -0.084 0.000 0.784 206 A N -2.685 120.095 122.820 -0.067 0.000 1.930 206 A HA -0.213 nan 4.320 nan 0.000 0.217 206 A C 1.944 179.547 177.584 0.031 0.000 1.175 206 A CA 2.703 54.742 52.037 0.004 0.000 0.627 206 A CB -0.909 18.122 19.000 0.052 0.000 0.815 206 A HN 0.189 8.271 8.150 -0.087 0.015 0.443 207 S N -0.921 114.769 115.700 -0.017 0.000 2.368 207 S HA -0.324 nan 4.470 nan 0.000 0.224 207 S C 2.638 177.220 174.600 -0.029 0.000 1.029 207 S CA 3.126 61.317 58.200 -0.015 0.000 0.988 207 S CB -0.181 62.987 63.200 -0.053 0.000 0.838 207 S HN -0.674 7.516 8.310 -0.058 0.085 0.462 208 E N 1.412 121.579 120.200 -0.054 0.000 2.204 208 E HA -0.238 nan 4.350 nan 0.000 0.194 208 E C 2.345 178.911 176.600 -0.057 0.000 0.989 208 E CA 2.543 58.907 56.400 -0.060 0.000 0.824 208 E CB -0.297 29.362 29.700 -0.068 0.000 0.756 208 E HN -0.227 8.023 8.360 -0.065 0.071 0.477 209 K N -2.793 117.561 120.400 -0.077 0.000 2.360 209 K HA -0.237 nan 4.320 nan 0.000 0.201 209 K C 1.179 177.785 176.600 0.009 0.000 1.046 209 K CA 2.176 58.389 56.287 -0.122 0.000 0.945 209 K CB 0.085 32.319 32.500 -0.442 0.000 0.750 209 K HN -0.324 7.750 8.250 -0.078 0.130 0.464 210 V N -10.479 109.472 119.914 0.061 0.000 3.644 210 V HA 0.191 nan 4.120 nan 0.000 0.267 210 V C 0.567 176.678 176.094 0.028 0.000 1.277 210 V CA -0.413 61.941 62.300 0.090 0.000 1.096 210 V CB -0.105 31.780 31.823 0.103 0.000 0.828 210 V HN -0.721 7.439 8.190 0.035 0.052 0.446 211 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 211 Q HA 0.000 nan 4.340 nan 0.000 0.214 211 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 211 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 211 Q HN 0.000 8.258 8.270 -0.019 0.000 0.481