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 1xzm_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.002 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 18 T N -1.877 112.679 114.554 0.004 0.000 3.113 18 T HA 0.056 nan 4.350 nan 0.000 0.256 18 T C -0.729 173.984 174.700 0.023 0.000 1.131 18 T CA 1.013 63.121 62.100 0.013 0.000 1.074 18 T CB 0.203 69.079 68.868 0.014 0.000 0.944 18 T HN 0.030 8.271 8.240 0.001 0.000 0.516 19 T N 3.687 118.249 114.554 0.014 0.000 2.840 19 T HA 0.157 nan 4.350 nan 0.000 0.287 19 T C -1.266 173.438 174.700 0.007 0.000 0.991 19 T CA -0.097 62.011 62.100 0.012 0.000 0.964 19 T CB 1.147 70.015 68.868 0.001 0.000 0.954 19 T HN -0.380 7.812 8.240 0.008 0.053 0.438 20 R N 4.944 125.451 120.500 0.012 0.000 2.514 20 R HA 0.246 nan 4.340 nan 0.000 0.296 20 R C -1.807 174.482 176.300 -0.018 0.000 1.012 20 R CA -1.386 54.716 56.100 0.003 0.000 0.897 20 R CB 2.946 33.267 30.300 0.034 0.000 1.184 20 R HN 0.228 8.510 8.270 0.020 0.000 0.440 21 D N 5.396 125.762 120.400 -0.057 0.000 2.957 21 D HA 0.239 nan 4.640 nan 0.000 0.352 21 D C -0.196 175.999 176.300 -0.175 0.000 1.352 21 D CA -0.142 53.803 54.000 -0.091 0.000 0.831 21 D CB 1.308 42.058 40.800 -0.083 0.000 1.147 21 D HN 0.473 8.806 8.370 -0.063 0.000 0.467 22 D N 1.822 122.107 120.400 -0.193 0.000 2.149 22 D HA -0.260 nan 4.640 nan 0.000 0.198 22 D C 1.822 177.674 176.300 -0.747 0.000 0.990 22 D CA 3.740 57.480 54.000 -0.433 0.000 0.839 22 D CB -0.226 40.402 40.800 -0.288 0.000 0.948 22 D HN 0.093 8.402 8.370 -0.101 0.000 0.460 23 L N -0.798 120.211 121.223 -0.358 0.000 2.027 23 L HA -0.242 nan 4.340 nan 0.000 0.206 23 L C 1.019 177.723 176.870 -0.276 0.000 1.074 23 L CA 3.349 58.042 54.840 -0.244 0.000 0.745 23 L CB -0.293 41.784 42.059 0.030 0.000 0.898 23 L HN -0.336 7.773 8.230 -0.176 0.016 0.433 24 I N -2.493 117.958 120.570 -0.199 0.000 2.226 24 I HA -0.497 nan 4.170 nan 0.000 0.245 24 I C 1.807 177.811 176.117 -0.188 0.000 1.100 24 I CA 3.461 64.673 61.300 -0.147 0.000 1.374 24 I CB -0.297 37.641 38.000 -0.102 0.000 1.057 24 I HN -0.376 7.731 8.210 -0.172 0.000 0.413 25 N N -2.127 116.415 118.700 -0.262 0.000 2.416 25 N HA -0.054 nan 4.740 nan 0.000 0.177 25 N C 1.096 176.410 175.510 -0.326 0.000 1.036 25 N CA 0.474 53.376 53.050 -0.245 0.000 0.901 25 N CB 0.039 38.394 38.487 -0.221 0.000 0.976 25 N HN -0.164 8.042 8.380 -0.290 0.000 0.444 26 G N 0.504 108.928 108.800 -0.627 0.000 2.484 26 G HA2 -0.146 nan 3.960 nan 0.000 0.235 26 G HA3 -0.146 nan 3.960 nan 0.000 0.235 26 G C -1.681 173.117 174.900 -0.170 0.000 1.282 26 G CA -0.209 44.420 45.100 -0.786 0.000 0.857 26 G HN -0.324 7.298 8.290 -0.752 0.217 0.571 27 N N 1.340 120.106 118.700 0.110 0.000 2.444 27 N HA -0.029 nan 4.740 nan 0.000 0.271 27 N C 0.903 176.591 175.510 0.297 0.000 1.069 27 N CA 0.309 53.461 53.050 0.171 0.000 0.965 27 N CB 1.423 39.992 38.487 0.135 0.000 1.092 27 N HN 0.149 8.631 8.380 0.170 0.000 0.476 28 S N 5.824 121.646 115.700 0.203 0.000 2.442 28 S HA -0.250 nan 4.470 nan 0.000 0.236 28 S C 1.100 175.770 174.600 0.115 0.000 1.007 28 S CA 2.554 60.860 58.200 0.177 0.000 0.965 28 S CB 0.228 63.496 63.200 0.112 0.000 0.773 28 S HN 0.755 9.149 8.310 0.139 0.000 0.504 29 A N -0.824 122.056 122.820 0.100 0.000 2.119 29 A HA 0.044 nan 4.320 nan 0.000 0.216 29 A C 0.035 177.654 177.584 0.058 0.000 1.152 29 A CA 1.454 53.530 52.037 0.064 0.000 0.708 29 A CB -0.133 18.899 19.000 0.054 0.000 0.805 29 A HN 0.053 8.233 8.150 0.108 0.034 0.460 30 S N -2.723 113.035 115.700 0.098 0.000 2.327 30 S HA 0.172 nan 4.470 nan 0.000 0.203 30 S C -0.705 173.915 174.600 0.032 0.000 1.326 30 S CA -1.050 57.194 58.200 0.072 0.000 1.248 30 S CB 0.102 63.367 63.200 0.108 0.000 1.199 30 S HN -0.559 7.686 8.310 0.157 0.160 0.422 31 c N 2.000 120.534 118.600 -0.111 0.000 2.679 31 c HA -0.050 nan 4.570 nan 0.000 0.417 31 c C 0.824 174.521 174.090 -0.656 0.000 1.302 31 c CA 1.302 57.337 56.329 -0.489 0.000 1.973 31 c CB 0.012 42.329 42.510 -0.321 0.000 2.715 31 c HN 0.128 8.322 8.230 -0.059 0.000 0.628 32 A N 3.573 125.635 122.820 -1.263 0.000 2.313 32 A HA 0.110 nan 4.320 nan 0.000 0.261 32 A C -0.602 176.662 177.584 -0.533 0.000 1.090 32 A CA -0.427 51.093 52.037 -0.863 0.000 0.807 32 A CB 0.908 19.212 19.000 -1.161 0.000 1.055 32 A HN 0.338 7.118 8.150 -2.284 0.000 0.492 33 D N -0.910 119.277 120.400 -0.355 0.000 2.234 33 D HA 0.008 nan 4.640 nan 0.000 0.205 33 D C -0.433 175.689 176.300 -0.297 0.000 0.962 33 D CA 2.351 56.185 54.000 -0.277 0.000 0.855 33 D CB 0.991 41.658 40.800 -0.222 0.000 0.951 33 D HN -0.257 7.925 8.370 -0.313 0.000 0.500 34 V N -1.874 117.832 119.914 -0.346 0.000 2.656 34 V HA 0.655 nan 4.120 nan 0.000 0.307 34 V C -1.822 174.192 176.094 -0.132 0.000 1.051 34 V CA -0.961 61.157 62.300 -0.302 0.000 0.893 34 V CB 2.970 34.438 31.823 -0.592 0.000 0.999 34 V HN -0.537 7.411 8.190 -0.360 0.026 0.426 35 I N 3.941 124.513 120.570 0.003 0.000 2.418 35 I HA 0.678 nan 4.170 nan 0.000 0.287 35 I C -2.176 174.092 176.117 0.252 0.000 1.008 35 I CA -1.289 60.104 61.300 0.156 0.000 1.104 35 I CB 2.841 40.937 38.000 0.160 0.000 1.264 35 I HN 0.527 8.735 8.210 -0.003 0.000 0.438 36 F N 8.930 128.952 119.950 0.119 0.000 2.411 36 F HA 0.667 nan 4.527 nan 0.000 0.352 36 F C -2.590 173.279 175.800 0.114 0.000 1.123 36 F CA -2.582 55.496 58.000 0.130 0.000 1.044 36 F CB 2.630 41.718 39.000 0.146 0.000 1.135 36 F HN 0.818 9.354 8.300 0.394 0.000 0.461 37 I N 8.293 128.632 120.570 -0.385 0.000 2.362 37 I HA 0.461 nan 4.170 nan 0.000 0.289 37 I C -2.635 173.101 176.117 -0.635 0.000 0.994 37 I CA -1.051 59.962 61.300 -0.477 0.000 1.158 37 I CB 1.858 39.533 38.000 -0.542 0.000 1.315 37 I HN 0.452 8.550 8.210 -0.187 0.000 0.451 38 Y N 9.169 129.071 120.300 -0.664 0.000 2.425 38 Y HA 0.485 nan 4.550 nan 0.000 0.344 38 Y C -2.933 172.864 175.900 -0.173 0.000 0.969 38 Y CA -2.133 55.685 58.100 -0.470 0.000 1.052 38 Y CB 4.425 42.583 38.460 -0.502 0.000 1.215 38 Y HN 0.537 8.631 8.280 -0.311 0.000 0.451 39 A N 6.155 128.529 122.820 -0.743 0.000 2.303 39 A HA 0.597 nan 4.320 nan 0.000 0.320 39 A C -2.175 175.126 177.584 -0.472 0.000 1.192 39 A CA -1.986 49.799 52.037 -0.420 0.000 0.821 39 A CB 2.323 21.092 19.000 -0.385 0.000 1.188 39 A HN 0.690 8.277 8.150 -0.938 0.000 0.492 40 R N 2.257 122.784 120.500 0.045 0.000 2.652 40 R HA 0.399 nan 4.340 nan 0.000 0.271 40 R C 0.008 176.433 176.300 0.209 0.000 1.129 40 R CA -0.780 55.446 56.100 0.210 0.000 1.200 40 R CB 0.834 31.283 30.300 0.248 0.000 1.146 40 R HN 0.320 8.725 8.270 0.224 0.000 0.581 41 G N -2.500 106.431 108.800 0.219 0.000 2.557 41 G HA2 0.163 nan 3.960 nan 0.000 0.292 41 G HA3 0.163 nan 3.960 nan 0.000 0.292 41 G C -1.219 173.691 174.900 0.017 0.000 1.237 41 G CA -1.886 43.219 45.100 0.009 0.000 0.978 41 G HN 0.177 9.036 8.290 0.360 -0.352 0.498 42 S N -0.880 114.807 115.700 -0.022 0.000 2.549 42 S HA -0.144 nan 4.470 nan 0.000 0.286 42 S C 0.878 175.474 174.600 -0.007 0.000 1.314 42 S CA 1.835 60.025 58.200 -0.017 0.000 1.062 42 S CB 0.007 63.207 63.200 -0.000 0.000 0.865 42 S HN 0.322 8.590 8.310 -0.070 0.000 0.498 43 T N 2.625 117.155 114.554 -0.040 0.000 6.885 43 T HA -0.328 nan 4.350 nan 0.000 0.286 43 T C 0.017 174.713 174.700 -0.007 0.000 2.119 43 T CA 1.612 63.698 62.100 -0.024 0.000 3.358 43 T CB -1.127 67.742 68.868 0.002 0.000 1.764 43 T HN 0.509 8.702 8.240 -0.078 0.000 1.202 44 E N 0.861 121.063 120.200 0.003 0.000 2.374 44 E HA 0.087 nan 4.350 nan 0.000 0.260 44 E C -0.238 176.365 176.600 0.004 0.000 1.101 44 E CA -0.047 56.374 56.400 0.035 0.000 0.907 44 E CB 1.616 31.375 29.700 0.099 0.000 1.014 44 E HN -0.718 7.568 8.360 -0.012 0.066 0.427 45 T N -2.116 112.449 114.554 0.018 0.000 2.847 45 T HA 0.170 nan 4.350 nan 0.000 0.279 45 T C 0.847 175.555 174.700 0.014 0.000 0.984 45 T CA -1.030 61.072 62.100 0.005 0.000 0.988 45 T CB 1.546 70.417 68.868 0.005 0.000 1.040 45 T HN 0.146 8.405 8.240 0.032 0.000 0.528 46 G N 2.977 111.779 108.800 0.003 0.000 2.574 46 G HA2 -0.353 nan 3.960 nan 0.000 0.282 46 G HA3 -0.353 nan 3.960 nan 0.000 0.282 46 G C -0.468 174.444 174.900 0.021 0.000 1.257 46 G CA 1.256 46.362 45.100 0.011 0.000 0.956 46 G HN 0.101 8.387 8.290 -0.006 0.000 0.560 47 N N 0.054 118.782 118.700 0.047 0.000 2.170 47 N HA 0.165 nan 4.740 nan 0.000 0.222 47 N C 0.352 175.958 175.510 0.159 0.000 1.218 47 N CA -0.064 53.034 53.050 0.080 0.000 0.889 47 N CB 1.667 40.190 38.487 0.059 0.000 1.083 47 N HN 0.073 8.479 8.380 0.043 0.000 0.520 48 L N -2.400 118.915 121.223 0.154 0.000 2.717 48 L HA 0.235 nan 4.340 nan 0.000 0.239 48 L C 0.044 177.052 176.870 0.230 0.000 1.086 48 L CA 0.096 55.067 54.840 0.218 0.000 0.897 48 L CB 1.271 43.376 42.059 0.076 0.000 1.214 48 L HN -0.110 8.180 8.230 0.100 0.000 0.508 49 G N -1.513 107.375 108.800 0.147 0.000 2.552 49 G HA2 -0.464 nan 3.960 nan 0.000 0.265 49 G HA3 -0.464 nan 3.960 nan 0.000 0.265 49 G C -0.165 174.771 174.900 0.060 0.000 1.234 49 G CA 0.708 45.885 45.100 0.129 0.000 0.944 49 G HN -0.400 7.955 8.290 0.108 0.000 0.568 50 T N -2.793 111.787 114.554 0.043 0.000 2.978 50 T HA -0.033 nan 4.350 nan 0.000 0.262 50 T C 1.266 175.883 174.700 -0.138 0.000 1.063 50 T CA 2.216 64.288 62.100 -0.046 0.000 1.140 50 T CB 0.350 69.183 68.868 -0.059 0.000 0.886 50 T HN -0.186 8.519 8.240 0.100 -0.406 0.470 51 L N -0.422 120.686 121.223 -0.192 0.000 2.298 51 L HA 0.271 nan 4.340 nan 0.000 0.209 51 L C 1.780 178.435 176.870 -0.359 0.000 1.084 51 L CA 0.985 55.619 54.840 -0.344 0.000 0.816 51 L CB -0.100 41.605 42.059 -0.590 0.000 0.967 51 L HN -0.413 7.761 8.230 -0.094 0.000 0.460 52 G N -0.160 108.382 108.800 -0.430 0.000 2.476 52 G HA2 -0.239 nan 3.960 nan 0.000 0.218 52 G HA3 -0.239 nan 3.960 nan 0.000 0.218 52 G C -1.842 172.912 174.900 -0.243 0.000 1.164 52 G CA 3.330 48.064 45.100 -0.610 0.000 0.768 52 G HN -0.294 7.855 8.290 -0.236 0.000 0.560 53 P HA -0.174 nan 4.420 nan 0.000 0.216 53 P C 1.949 179.199 177.300 -0.083 0.000 1.150 53 P CA 3.287 66.342 63.100 -0.076 0.000 0.837 53 P CB -0.287 31.379 31.700 -0.057 0.000 0.786 54 S N -1.651 113.979 115.700 -0.117 0.000 2.368 54 S HA -0.254 nan 4.470 nan 0.000 0.225 54 S C 2.295 176.833 174.600 -0.102 0.000 1.030 54 S CA 3.838 61.973 58.200 -0.108 0.000 0.999 54 S CB -0.462 62.657 63.200 -0.134 0.000 0.844 54 S HN -0.609 7.614 8.310 -0.144 0.000 0.459 55 I N 1.043 121.537 120.570 -0.125 0.000 2.252 55 I HA -0.472 nan 4.170 nan 0.000 0.245 55 I C 1.315 177.353 176.117 -0.131 0.000 1.102 55 I CA 3.803 65.029 61.300 -0.125 0.000 1.385 55 I CB -0.430 37.494 38.000 -0.127 0.000 1.064 55 I HN -0.743 7.369 8.210 -0.164 0.000 0.414 56 A N -0.550 122.227 122.820 -0.071 0.000 1.883 56 A HA -0.415 nan 4.320 nan 0.000 0.217 56 A C 1.863 179.442 177.584 -0.009 0.000 1.186 56 A CA 3.632 55.666 52.037 -0.003 0.000 0.624 56 A CB -0.866 18.169 19.000 0.058 0.000 0.822 56 A HN 0.277 8.388 8.150 -0.066 0.000 0.444 57 S N -1.529 114.156 115.700 -0.024 0.000 2.370 57 S HA -0.456 nan 4.470 nan 0.000 0.226 57 S C 2.387 176.965 174.600 -0.036 0.000 1.033 57 S CA 3.881 62.068 58.200 -0.022 0.000 1.011 57 S CB -0.644 62.537 63.200 -0.031 0.000 0.852 57 S HN -0.018 8.271 8.310 -0.036 0.000 0.457 58 N N 2.322 120.988 118.700 -0.057 0.000 2.270 58 N HA -0.179 nan 4.740 nan 0.000 0.181 58 N C 2.234 177.684 175.510 -0.100 0.000 1.016 58 N CA 2.876 55.880 53.050 -0.077 0.000 0.870 58 N CB 0.029 38.471 38.487 -0.076 0.000 0.979 58 N HN -0.789 7.543 8.380 -0.063 0.010 0.431 59 L N 0.069 121.249 121.223 -0.072 0.000 2.056 59 L HA -0.380 nan 4.340 nan 0.000 0.207 59 L C 1.699 178.594 176.870 0.041 0.000 1.078 59 L CA 3.672 58.505 54.840 -0.013 0.000 0.749 59 L CB -0.389 41.701 42.059 0.051 0.000 0.901 59 L HN -0.027 8.076 8.230 -0.073 0.084 0.433 60 E N -0.466 119.763 120.200 0.049 0.000 2.110 60 E HA -0.416 nan 4.350 nan 0.000 0.193 60 E C 2.932 179.535 176.600 0.006 0.000 0.988 60 E CA 3.406 59.847 56.400 0.069 0.000 0.804 60 E CB -0.407 29.329 29.700 0.060 0.000 0.745 60 E HN 0.146 8.524 8.360 0.030 0.000 0.458 61 S N 0.278 115.949 115.700 -0.048 0.000 2.382 61 S HA -0.285 nan 4.470 nan 0.000 0.228 61 S C 1.405 175.922 174.600 -0.139 0.000 1.027 61 S CA 2.816 60.972 58.200 -0.074 0.000 0.991 61 S CB -0.084 63.069 63.200 -0.078 0.000 0.823 61 S HN -0.319 7.883 8.310 -0.048 0.079 0.469 62 A N -0.046 122.612 122.820 -0.270 0.000 1.898 62 A HA -0.075 nan 4.320 nan 0.000 0.214 62 A C 1.397 178.670 177.584 -0.519 0.000 1.183 62 A CA 2.665 54.400 52.037 -0.503 0.000 0.622 62 A CB 0.266 18.751 19.000 -0.858 0.000 0.824 62 A HN -0.517 7.376 8.150 -0.259 0.101 0.444 63 F N -5.307 114.633 119.950 -0.017 0.000 2.704 63 F HA 0.062 nan 4.527 nan 0.000 0.304 63 F C -0.278 175.518 175.800 -0.007 0.000 1.094 63 F CA -0.930 57.060 58.000 -0.015 0.000 1.275 63 F CB 1.451 40.440 39.000 -0.018 0.000 1.073 63 F HN -0.185 7.977 8.300 -0.230 0.000 0.586 64 G N -0.767 108.109 108.800 0.126 0.000 2.705 64 G HA2 -0.285 nan 3.960 nan 0.000 0.686 64 G HA3 -0.285 nan 3.960 nan 0.000 0.686 64 G C 0.225 175.195 174.900 0.117 0.000 1.285 64 G CA -0.728 44.428 45.100 0.092 0.000 0.800 64 G HN -0.390 7.846 8.290 0.066 0.093 0.611 65 K N 0.918 121.375 120.400 0.095 0.000 2.063 65 K HA -0.258 nan 4.320 nan 0.000 0.208 65 K C 1.267 177.957 176.600 0.149 0.000 1.048 65 K CA 2.393 58.749 56.287 0.115 0.000 0.928 65 K CB -0.291 32.263 32.500 0.090 0.000 0.713 65 K HN 0.516 8.809 8.250 0.072 0.000 0.442 66 D N -3.853 116.619 120.400 0.119 0.000 2.355 66 D HA 0.014 nan 4.640 nan 0.000 0.218 66 D C 0.818 177.146 176.300 0.047 0.000 1.004 66 D CA 1.437 55.508 54.000 0.118 0.000 0.880 66 D CB -0.411 40.440 40.800 0.086 0.000 0.911 66 D HN 0.091 8.508 8.370 0.095 0.009 0.528 67 G N -1.608 107.228 108.800 0.060 0.000 2.683 67 G HA2 -0.021 nan 3.960 nan 0.000 0.213 67 G HA3 -0.021 nan 3.960 nan 0.000 0.213 67 G C -2.020 172.846 174.900 -0.057 0.000 1.142 67 G CA 0.439 45.544 45.100 0.009 0.000 0.793 67 G HN -0.440 7.719 8.290 0.103 0.193 0.534 68 V N -1.695 118.250 119.914 0.051 0.000 2.760 68 V HA 0.615 nan 4.120 nan 0.000 0.309 68 V C -1.978 174.278 176.094 0.270 0.000 1.077 68 V CA -1.935 60.406 62.300 0.067 0.000 0.910 68 V CB 2.489 34.417 31.823 0.175 0.000 1.008 68 V HN -0.813 7.455 8.190 0.130 0.000 0.424 69 W N 7.324 128.662 121.300 0.063 0.000 2.429 69 W HA 0.401 nan 4.660 nan 0.000 0.314 69 W C -1.182 175.409 176.519 0.120 0.000 1.062 69 W CA -3.926 53.462 57.345 0.072 0.000 1.211 69 W CB 1.816 31.302 29.460 0.043 0.000 1.305 69 W HN 0.655 8.957 8.180 0.203 0.000 0.476 70 I N 4.306 125.066 120.570 0.316 0.000 2.321 70 I HA 0.468 nan 4.170 nan 0.000 0.291 70 I C -1.766 174.433 176.117 0.137 0.000 0.998 70 I CA -2.161 59.303 61.300 0.274 0.000 1.227 70 I CB -0.156 37.988 38.000 0.240 0.000 1.368 70 I HN 0.480 9.211 8.210 0.266 -0.361 0.466 71 Q N 8.106 127.954 119.800 0.079 0.000 2.290 71 Q HA 0.529 nan 4.340 nan 0.000 0.269 71 Q C -1.509 174.461 176.000 -0.051 0.000 1.016 71 Q CA -1.979 53.819 55.803 -0.009 0.000 0.754 71 Q CB 3.402 32.119 28.738 -0.034 0.000 1.247 71 Q HN 0.821 9.138 8.270 0.079 0.000 0.451 72 G N 3.617 112.414 108.800 -0.004 0.000 2.476 72 G HA2 0.497 nan 3.960 nan 0.000 0.286 72 G HA3 0.497 nan 3.960 nan 0.000 0.286 72 G C -1.710 173.185 174.900 -0.008 0.000 1.177 72 G CA -1.368 43.752 45.100 0.033 0.000 0.870 72 G HN 0.165 8.457 8.290 0.003 0.000 0.528 73 V N 2.042 121.962 119.914 0.010 0.000 2.353 73 V HA 0.128 nan 4.120 nan 0.000 0.264 73 V C -0.596 175.574 176.094 0.127 0.000 1.049 73 V CA 0.312 62.619 62.300 0.012 0.000 0.896 73 V CB -1.399 30.389 31.823 -0.059 0.000 1.025 73 V HN -0.092 8.121 8.190 0.038 0.000 0.475 74 G N 4.199 113.039 108.800 0.067 0.000 3.410 74 G HA2 0.291 nan 3.960 nan 0.000 0.189 74 G HA3 0.291 nan 3.960 nan 0.000 0.189 74 G C -0.538 174.399 174.900 0.060 0.000 1.404 74 G CA -0.475 44.662 45.100 0.061 0.000 0.898 74 G HN -0.371 7.932 8.290 0.022 0.000 0.650 75 G N 1.406 110.221 108.800 0.024 0.000 2.660 75 G HA2 -0.441 nan 3.960 nan 0.000 0.321 75 G HA3 -0.441 nan 3.960 nan 0.000 0.321 75 G C 0.639 175.559 174.900 0.034 0.000 1.246 75 G CA 1.013 46.126 45.100 0.021 0.000 1.000 75 G HN -0.192 8.104 8.290 0.010 0.000 0.550 76 A N 3.312 126.161 122.820 0.048 0.000 2.168 76 A HA -0.098 nan 4.320 nan 0.000 0.215 76 A C 0.093 177.745 177.584 0.114 0.000 1.152 76 A CA 0.964 53.036 52.037 0.058 0.000 0.716 76 A CB 0.269 19.297 19.000 0.048 0.000 0.794 76 A HN -0.283 8.233 8.150 0.041 -0.342 0.465 77 Y N 0.437 120.723 120.300 -0.023 0.000 2.624 77 Y HA -0.099 nan 4.550 nan 0.000 0.354 77 Y C -0.508 175.381 175.900 -0.018 0.000 1.051 77 Y CA -1.974 56.111 58.100 -0.025 0.000 1.377 77 Y CB -0.289 38.149 38.460 -0.037 0.000 1.168 77 Y HN -0.345 8.005 8.280 0.192 0.045 0.525 78 R N 7.713 128.104 120.500 -0.181 0.000 2.276 78 R HA -0.094 nan 4.340 nan 0.000 0.196 78 R C -0.767 175.283 176.300 -0.418 0.000 0.961 78 R CA -0.454 55.498 56.100 -0.246 0.000 1.024 78 R CB -0.287 29.953 30.300 -0.100 0.000 0.940 78 R HN -0.148 8.128 8.270 0.009 0.000 0.480 79 A N -1.405 120.954 122.820 -0.768 0.000 2.745 79 A HA -0.253 nan 4.320 nan 0.000 0.296 79 A C -0.640 176.827 177.584 -0.194 0.000 1.500 79 A CA 0.450 52.124 52.037 -0.605 0.000 0.766 79 A CB -1.617 17.005 19.000 -0.631 0.000 1.030 79 A HN 0.106 7.637 8.150 -0.942 0.054 0.489 80 T N 0.957 115.453 114.554 -0.098 0.000 2.779 80 T HA 0.036 nan 4.350 nan 0.000 0.296 80 T C 1.147 175.841 174.700 -0.009 0.000 0.938 80 T CA 0.511 62.586 62.100 -0.042 0.000 1.119 80 T CB 0.441 69.297 68.868 -0.020 0.000 0.891 80 T HN -0.011 8.182 8.240 -0.078 0.000 0.526 81 L N 8.016 129.232 121.223 -0.011 0.000 2.051 81 L HA -0.282 nan 4.340 nan 0.000 0.214 81 L C 1.666 178.538 176.870 0.003 0.000 1.076 81 L CA 3.317 58.157 54.840 -0.000 0.000 0.758 81 L CB -0.408 41.651 42.059 -0.000 0.000 0.890 81 L HN 0.604 8.822 8.230 -0.020 0.000 0.433 82 G N -4.577 104.224 108.800 0.002 0.000 2.462 82 G HA2 -0.336 nan 3.960 nan 0.000 0.220 82 G HA3 -0.336 nan 3.960 nan 0.000 0.220 82 G C 1.278 176.183 174.900 0.008 0.000 1.121 82 G CA 1.994 47.096 45.100 0.003 0.000 0.758 82 G HN 0.319 8.596 8.290 -0.001 0.012 0.559 83 D N 1.488 121.899 120.400 0.018 0.000 2.350 83 D HA -0.129 nan 4.640 nan 0.000 0.216 83 D C 2.306 178.621 176.300 0.025 0.000 0.968 83 D CA 2.285 56.301 54.000 0.028 0.000 0.894 83 D CB -0.637 40.195 40.800 0.053 0.000 0.909 83 D HN -0.370 7.879 8.370 0.018 0.133 0.520 84 N N -0.060 118.650 118.700 0.017 0.000 2.364 84 N HA -0.266 nan 4.740 nan 0.000 0.183 84 N C 0.310 175.817 175.510 -0.005 0.000 1.022 84 N CA 2.653 55.707 53.050 0.006 0.000 0.883 84 N CB -0.077 38.406 38.487 -0.006 0.000 0.965 84 N HN -0.350 7.985 8.380 0.016 0.055 0.438 85 A N -2.909 119.909 122.820 -0.004 0.000 2.169 85 A HA 0.014 nan 4.320 nan 0.000 0.212 85 A C 0.280 177.861 177.584 -0.006 0.000 1.153 85 A CA 0.004 52.036 52.037 -0.008 0.000 0.756 85 A CB 0.485 19.481 19.000 -0.007 0.000 0.813 85 A HN -0.610 7.499 8.150 0.000 0.041 0.471 86 L N -0.839 120.384 121.223 -0.000 0.000 2.467 86 L HA 0.084 nan 4.340 nan 0.000 0.270 86 L C -0.567 176.301 176.870 -0.004 0.000 1.205 86 L CA -1.691 53.149 54.840 0.000 0.000 0.828 86 L CB -0.884 41.179 42.059 0.007 0.000 1.101 86 L HN -0.645 7.416 8.230 0.004 0.171 0.479 87 P HA -0.326 nan 4.420 nan 0.000 0.219 87 P C 0.801 178.096 177.300 -0.009 0.000 1.161 87 P CA 2.946 66.041 63.100 -0.007 0.000 0.909 87 P CB 0.005 31.702 31.700 -0.005 0.000 0.793 88 R N -6.246 114.251 120.500 -0.006 0.000 2.334 88 R HA 0.014 nan 4.340 nan 0.000 0.220 88 R C 0.429 176.727 176.300 -0.003 0.000 0.917 88 R CA -0.417 55.680 56.100 -0.005 0.000 1.073 88 R CB -0.345 29.953 30.300 -0.003 0.000 1.056 88 R HN 0.113 8.381 8.270 -0.003 0.000 0.506 89 G N -2.365 106.432 108.800 -0.005 0.000 2.159 89 G HA2 -0.264 nan 3.960 nan 0.000 0.256 89 G HA3 -0.264 nan 3.960 nan 0.000 0.256 89 G C -1.904 173.003 174.900 0.013 0.000 0.977 89 G CA 0.169 45.268 45.100 -0.001 0.000 0.652 89 G HN 0.117 8.211 8.290 -0.006 0.193 0.531 90 T N -2.873 111.689 114.554 0.012 0.000 2.677 90 T HA 0.146 nan 4.350 nan 0.000 0.305 90 T C -1.893 172.821 174.700 0.024 0.000 1.569 90 T CA -1.209 60.907 62.100 0.028 0.000 0.984 90 T CB 1.911 70.776 68.868 -0.005 0.000 1.629 90 T HN -0.906 7.280 8.240 0.006 0.057 0.494 91 S N 0.255 115.981 115.700 0.043 0.000 2.632 91 S HA 0.330 nan 4.470 nan 0.000 0.271 91 S C 1.504 176.114 174.600 0.017 0.000 1.260 91 S CA -0.333 57.888 58.200 0.034 0.000 1.010 91 S CB 1.682 64.914 63.200 0.053 0.000 0.965 91 S HN 0.420 8.775 8.310 0.075 0.000 0.534 92 S N 3.541 119.249 115.700 0.013 0.000 2.383 92 S HA -0.243 nan 4.470 nan 0.000 0.227 92 S C 1.544 176.149 174.600 0.009 0.000 1.026 92 S CA 3.639 61.843 58.200 0.007 0.000 0.981 92 S CB -0.384 62.820 63.200 0.007 0.000 0.818 92 S HN 0.607 8.927 8.310 0.015 0.000 0.472 93 A N 0.925 123.757 122.820 0.020 0.000 1.902 93 A HA -0.160 nan 4.320 nan 0.000 0.217 93 A C 1.798 179.400 177.584 0.029 0.000 1.181 93 A CA 2.766 54.819 52.037 0.026 0.000 0.623 93 A CB -1.071 17.950 19.000 0.034 0.000 0.818 93 A HN 0.122 8.277 8.150 0.024 0.009 0.443 94 A N -1.310 121.534 122.820 0.039 0.000 1.898 94 A HA -0.287 nan 4.320 nan 0.000 0.216 94 A C 1.963 179.502 177.584 -0.075 0.000 1.181 94 A CA 2.857 54.900 52.037 0.010 0.000 0.620 94 A CB -0.713 18.295 19.000 0.013 0.000 0.819 94 A HN -0.473 7.624 8.150 0.049 0.083 0.442 95 I N -1.386 119.149 120.570 -0.057 0.000 2.226 95 I HA -0.595 nan 4.170 nan 0.000 0.245 95 I C 1.709 177.815 176.117 -0.020 0.000 1.100 95 I CA 4.062 65.332 61.300 -0.049 0.000 1.374 95 I CB -0.321 37.662 38.000 -0.028 0.000 1.057 95 I HN -0.522 7.666 8.210 -0.035 0.000 0.413 96 R N -0.584 119.911 120.500 -0.007 0.000 2.096 96 R HA -0.440 nan 4.340 nan 0.000 0.235 96 R C 1.983 178.284 176.300 0.001 0.000 1.127 96 R CA 3.962 60.065 56.100 0.004 0.000 0.968 96 R CB -0.305 29.999 30.300 0.008 0.000 0.861 96 R HN -0.118 8.148 8.270 -0.006 0.000 0.440 97 E N -0.262 119.933 120.200 -0.009 0.000 2.051 97 E HA -0.294 nan 4.350 nan 0.000 0.192 97 E C 2.221 178.793 176.600 -0.048 0.000 0.991 97 E CA 2.725 59.115 56.400 -0.016 0.000 0.799 97 E CB -0.486 29.217 29.700 0.004 0.000 0.748 97 E HN -0.471 7.783 8.360 -0.008 0.101 0.449 98 M N 0.175 119.729 119.600 -0.076 0.000 2.175 98 M HA -0.327 nan 4.480 nan 0.000 0.264 98 M C 2.066 178.360 176.300 -0.010 0.000 1.063 98 M CA 3.884 59.110 55.300 -0.123 0.000 1.119 98 M CB 0.045 32.561 32.600 -0.140 0.000 1.377 98 M HN -0.403 7.839 8.290 -0.081 0.000 0.415 99 L N -2.368 118.907 121.223 0.087 0.000 2.042 99 L HA -0.421 nan 4.340 nan 0.000 0.210 99 L C 2.043 178.986 176.870 0.121 0.000 1.076 99 L CA 2.912 57.853 54.840 0.169 0.000 0.749 99 L CB -0.522 41.589 42.059 0.087 0.000 0.893 99 L HN 0.321 8.576 8.230 0.041 0.000 0.432 100 G N -1.764 107.063 108.800 0.045 0.000 2.422 100 G HA2 -0.340 nan 3.960 nan 0.000 0.218 100 G HA3 -0.340 nan 3.960 nan 0.000 0.218 100 G C 1.171 176.077 174.900 0.009 0.000 1.146 100 G CA 2.033 47.149 45.100 0.027 0.000 0.769 100 G HN -0.165 8.056 8.290 0.025 0.084 0.547 101 L N 1.149 122.339 121.223 -0.054 0.000 2.072 101 L HA -0.326 nan 4.340 nan 0.000 0.205 101 L C 2.035 178.851 176.870 -0.090 0.000 1.079 101 L CA 2.646 57.413 54.840 -0.121 0.000 0.752 101 L CB -0.177 41.733 42.059 -0.249 0.000 0.906 101 L HN -0.572 7.499 8.230 -0.074 0.114 0.436 102 F N -0.911 119.034 119.950 -0.009 0.000 2.134 102 F HA -0.467 nan 4.527 nan 0.000 0.299 102 F C 2.413 178.219 175.800 0.010 0.000 1.097 102 F CA 4.290 62.288 58.000 -0.003 0.000 1.264 102 F CB -0.779 38.209 39.000 -0.019 0.000 1.001 102 F HN -0.270 7.996 8.300 -0.057 0.000 0.479 103 Q N -1.684 118.232 119.800 0.193 0.000 2.119 103 Q HA -0.397 nan 4.340 nan 0.000 0.201 103 Q C 2.637 178.688 176.000 0.087 0.000 0.972 103 Q CA 3.512 59.384 55.803 0.115 0.000 0.847 103 Q CB -0.299 28.488 28.738 0.081 0.000 0.903 103 Q HN 0.118 8.503 8.270 0.192 0.000 0.433 104 Q N -0.271 119.571 119.800 0.070 0.000 2.084 104 Q HA -0.339 nan 4.340 nan 0.000 0.202 104 Q C 2.321 178.373 176.000 0.087 0.000 0.978 104 Q CA 2.997 58.836 55.803 0.060 0.000 0.844 104 Q CB -0.167 28.592 28.738 0.034 0.000 0.898 104 Q HN -0.097 8.129 8.270 0.061 0.081 0.426 105 A N -0.484 122.398 122.820 0.103 0.000 1.902 105 A HA -0.350 nan 4.320 nan 0.000 0.217 105 A C 2.029 179.680 177.584 0.112 0.000 1.181 105 A CA 3.136 55.252 52.037 0.131 0.000 0.623 105 A CB -0.833 18.253 19.000 0.143 0.000 0.818 105 A HN 0.208 8.414 8.150 0.092 0.000 0.443 106 N N -3.602 115.162 118.700 0.107 0.000 2.166 106 N HA -0.272 nan 4.740 nan 0.000 0.186 106 N C 1.609 177.155 175.510 0.059 0.000 1.019 106 N CA 2.781 55.877 53.050 0.078 0.000 0.856 106 N CB 0.237 38.770 38.487 0.076 0.000 0.993 106 N HN -0.178 8.278 8.380 0.127 0.000 0.426 107 T N 0.307 114.899 114.554 0.063 0.000 2.809 107 T HA -0.106 nan 4.350 nan 0.000 0.260 107 T C 1.075 175.810 174.700 0.058 0.000 1.039 107 T CA 2.578 64.710 62.100 0.052 0.000 1.141 107 T CB 0.094 68.991 68.868 0.049 0.000 0.869 107 T HN -0.380 7.903 8.240 0.072 0.000 0.437 108 K N 0.723 121.171 120.400 0.081 0.000 2.057 108 K HA -0.106 nan 4.320 nan 0.000 0.206 108 K C -0.172 176.484 176.600 0.093 0.000 1.050 108 K CA 2.782 59.132 56.287 0.106 0.000 0.935 108 K CB 1.335 33.932 32.500 0.162 0.000 0.715 108 K HN 0.045 8.347 8.250 0.087 0.000 0.439 109 c N -0.481 118.162 118.600 0.073 0.000 3.328 109 c HA 0.542 nan 4.570 nan 0.000 0.230 109 c C -1.426 172.664 174.090 0.001 0.000 1.232 109 c CA -2.561 53.774 56.329 0.010 0.000 1.431 109 c CB -1.810 40.668 42.510 -0.054 0.000 1.818 109 c HN 0.076 8.252 8.230 0.086 0.106 0.484 110 P HA -0.173 nan 4.420 nan 0.000 0.221 110 P C -0.114 177.179 177.300 -0.012 0.000 1.145 110 P CA 2.222 65.325 63.100 0.004 0.000 0.795 110 P CB -0.074 31.630 31.700 0.006 0.000 0.775 111 D N -2.338 118.043 120.400 -0.032 0.000 2.349 111 D HA 0.043 nan 4.640 nan 0.000 0.214 111 D C -0.941 175.320 176.300 -0.065 0.000 1.063 111 D CA -0.272 53.702 54.000 -0.044 0.000 0.847 111 D CB -0.560 40.211 40.800 -0.049 0.000 0.933 111 D HN 0.246 8.556 8.370 -0.038 0.037 0.513 112 A N -0.135 122.641 122.820 -0.074 0.000 2.371 112 A HA 0.276 nan 4.320 nan 0.000 0.257 112 A C -0.104 177.443 177.584 -0.061 0.000 1.089 112 A CA -0.028 51.948 52.037 -0.101 0.000 0.794 112 A CB 0.602 19.525 19.000 -0.128 0.000 1.029 112 A HN -0.620 7.441 8.150 -0.059 0.054 0.488 113 T N 4.119 118.622 114.554 -0.084 0.000 2.806 113 T HA 0.292 nan 4.350 nan 0.000 0.290 113 T C -0.789 173.906 174.700 -0.009 0.000 0.966 113 T CA 0.648 62.718 62.100 -0.050 0.000 1.060 113 T CB 0.465 69.281 68.868 -0.086 0.000 0.927 113 T HN 0.374 8.535 8.240 -0.132 0.000 0.485 114 L N 5.051 126.310 121.223 0.060 0.000 2.344 114 L HA 1.033 nan 4.340 nan 0.000 0.272 114 L C -1.362 175.617 176.870 0.183 0.000 1.035 114 L CA -1.084 53.841 54.840 0.142 0.000 0.807 114 L CB 1.624 43.807 42.059 0.207 0.000 1.237 114 L HN 0.121 8.386 8.230 0.057 0.000 0.442 115 I N -6.034 114.703 120.570 0.278 0.000 2.894 115 I HA 0.935 nan 4.170 nan 0.000 0.302 115 I C -2.321 174.089 176.117 0.488 0.000 1.188 115 I CA -1.678 59.840 61.300 0.363 0.000 1.014 115 I CB 3.828 42.033 38.000 0.342 0.000 1.242 115 I HN 0.457 8.848 8.210 0.301 0.000 0.430 116 A N 0.479 123.575 122.820 0.461 0.000 2.569 116 A HA 0.992 nan 4.320 nan 0.000 0.290 116 A C -2.181 175.647 177.584 0.408 0.000 1.136 116 A CA -1.631 50.597 52.037 0.318 0.000 0.710 116 A CB 3.644 22.807 19.000 0.272 0.000 1.303 116 A HN 0.479 8.882 8.150 0.422 0.000 0.413 117 G N -3.629 105.310 108.800 0.231 0.000 2.601 117 G HA2 0.671 nan 3.960 nan 0.000 0.291 117 G HA3 0.671 nan 3.960 nan 0.000 0.291 117 G C -2.728 172.170 174.900 -0.003 0.000 1.456 117 G CA 0.108 45.412 45.100 0.340 0.000 0.804 117 G HN -0.177 8.110 8.290 -0.004 0.000 0.499 118 G N -2.614 106.201 108.800 0.024 0.000 2.703 118 G HA2 0.635 nan 3.960 nan 0.000 0.294 118 G HA3 0.635 nan 3.960 nan 0.000 0.294 118 G C -3.576 171.438 174.900 0.190 0.000 1.451 118 G CA 0.200 45.173 45.100 -0.213 0.000 0.869 118 G HN -0.109 8.310 8.290 0.214 0.000 0.516 119 Y N 2.784 123.083 120.300 -0.002 0.000 2.391 119 Y HA 0.683 nan 4.550 nan 0.000 0.341 119 Y C -0.960 175.006 175.900 0.110 0.000 0.965 119 Y CA -2.632 55.553 58.100 0.142 0.000 1.067 119 Y CB 2.168 40.709 38.460 0.135 0.000 1.199 119 Y HN -0.160 8.107 8.280 -0.021 0.000 0.450 120 S N 7.979 123.553 115.700 -0.210 0.000 4.139 120 S HA -0.542 nan 4.470 nan 0.000 0.603 120 S C 0.754 175.339 174.600 -0.025 0.000 1.897 120 S CA 2.990 61.077 58.200 -0.188 0.000 4.241 120 S CB -0.884 61.977 63.200 -0.564 0.000 0.221 120 S HN 0.630 8.996 8.310 0.093 0.000 0.488 121 Q N 4.903 124.687 119.800 -0.026 0.000 2.181 121 Q HA -0.286 nan 4.340 nan 0.000 0.205 121 Q C 1.758 177.779 176.000 0.036 0.000 0.980 121 Q CA 2.700 58.532 55.803 0.048 0.000 0.862 121 Q CB -0.445 28.362 28.738 0.114 0.000 0.905 121 Q HN 0.468 8.693 8.270 -0.074 0.000 0.429 122 G N -2.778 106.041 108.800 0.031 0.000 2.448 122 G HA2 -0.272 nan 3.960 nan 0.000 0.219 122 G HA3 -0.272 nan 3.960 nan 0.000 0.219 122 G C 0.341 175.178 174.900 -0.105 0.000 1.127 122 G CA 1.500 46.552 45.100 -0.080 0.000 0.766 122 G HN 0.204 8.509 8.290 0.035 0.006 0.552 123 A N 1.830 124.648 122.820 -0.003 0.000 1.929 123 A HA -0.114 nan 4.320 nan 0.000 0.216 123 A C 1.694 179.322 177.584 0.073 0.000 1.176 123 A CA 2.689 54.737 52.037 0.020 0.000 0.628 123 A CB -0.733 18.349 19.000 0.135 0.000 0.816 123 A HN -0.326 7.604 8.150 0.028 0.237 0.444 124 A N -0.855 122.045 122.820 0.132 0.000 1.930 124 A HA -0.207 nan 4.320 nan 0.000 0.217 124 A C 1.709 179.307 177.584 0.022 0.000 1.175 124 A CA 2.836 54.955 52.037 0.138 0.000 0.627 124 A CB -0.658 18.387 19.000 0.074 0.000 0.815 124 A HN -0.486 7.644 8.150 0.105 0.083 0.443 125 L N -0.970 120.210 121.223 -0.072 0.000 2.046 125 L HA -0.325 nan 4.340 nan 0.000 0.208 125 L C 1.607 178.402 176.870 -0.125 0.000 1.077 125 L CA 2.665 57.407 54.840 -0.164 0.000 0.747 125 L CB -0.754 41.070 42.059 -0.392 0.000 0.896 125 L HN 0.120 8.234 8.230 -0.076 0.070 0.432 126 A N -1.504 121.242 122.820 -0.123 0.000 1.902 126 A HA -0.400 nan 4.320 nan 0.000 0.217 126 A C 1.823 179.356 177.584 -0.085 0.000 1.181 126 A CA 3.241 55.224 52.037 -0.089 0.000 0.623 126 A CB -1.101 17.830 19.000 -0.116 0.000 0.818 126 A HN 0.170 8.130 8.150 -0.138 0.107 0.443 127 A N -2.189 120.586 122.820 -0.075 0.000 1.902 127 A HA -0.299 nan 4.320 nan 0.000 0.217 127 A C 1.937 179.506 177.584 -0.024 0.000 1.181 127 A CA 2.868 54.877 52.037 -0.046 0.000 0.623 127 A CB -0.660 18.402 19.000 0.104 0.000 0.818 127 A HN -0.092 8.025 8.150 -0.054 0.000 0.443 128 A N -2.044 120.771 122.820 -0.008 0.000 1.902 128 A HA -0.307 nan 4.320 nan 0.000 0.217 128 A C 2.238 179.806 177.584 -0.027 0.000 1.181 128 A CA 3.038 55.067 52.037 -0.012 0.000 0.623 128 A CB -0.698 18.294 19.000 -0.014 0.000 0.818 128 A HN 0.194 8.344 8.150 -0.000 0.000 0.443 129 S N -0.280 115.405 115.700 -0.026 0.000 2.356 129 S HA -0.339 nan 4.470 nan 0.000 0.223 129 S C 2.107 176.665 174.600 -0.070 0.000 1.032 129 S CA 4.497 62.700 58.200 0.004 0.000 1.005 129 S CB -0.137 63.128 63.200 0.109 0.000 0.867 129 S HN -0.175 8.116 8.310 -0.031 0.000 0.449 130 I N 1.304 121.787 120.570 -0.144 0.000 2.286 130 I HA -0.528 nan 4.170 nan 0.000 0.248 130 I C 1.273 177.290 176.117 -0.166 0.000 1.115 130 I CA 4.172 65.303 61.300 -0.283 0.000 1.392 130 I CB -0.189 37.564 38.000 -0.412 0.000 1.065 130 I HN -0.050 8.096 8.210 -0.107 0.000 0.418 131 E N 0.463 120.608 120.200 -0.092 0.000 2.110 131 E HA -0.381 nan 4.350 nan 0.000 0.193 131 E C 2.599 179.177 176.600 -0.038 0.000 0.988 131 E CA 3.470 59.846 56.400 -0.040 0.000 0.804 131 E CB -0.217 29.475 29.700 -0.013 0.000 0.745 131 E HN -0.223 8.086 8.360 -0.085 0.000 0.458 132 D N -1.333 119.042 120.400 -0.042 0.000 2.323 132 D HA -0.094 nan 4.640 nan 0.000 0.209 132 D C 0.985 177.262 176.300 -0.039 0.000 0.973 132 D CA 0.891 54.874 54.000 -0.029 0.000 0.874 132 D CB 0.244 41.034 40.800 -0.017 0.000 0.930 132 D HN -0.495 7.764 8.370 -0.047 0.083 0.521 133 L N -0.373 120.804 121.223 -0.076 0.000 2.506 133 L HA -0.191 nan 4.340 nan 0.000 0.281 133 L C -0.584 176.247 176.870 -0.064 0.000 1.228 133 L CA 0.466 55.249 54.840 -0.095 0.000 0.850 133 L CB 0.682 42.608 42.059 -0.221 0.000 1.110 133 L HN -0.557 7.466 8.230 -0.101 0.146 0.496 134 D N 1.753 122.126 120.400 -0.045 0.000 2.458 134 D HA -0.045 nan 4.640 nan 0.000 0.243 134 D C 1.666 177.944 176.300 -0.036 0.000 1.146 134 D CA 0.577 54.560 54.000 -0.028 0.000 0.877 134 D CB 1.289 42.081 40.800 -0.014 0.000 1.176 134 D HN 0.041 8.388 8.370 -0.038 0.000 0.461 135 S N 7.167 122.853 115.700 -0.023 0.000 2.392 135 S HA -0.361 nan 4.470 nan 0.000 0.232 135 S C 1.569 176.159 174.600 -0.017 0.000 1.041 135 S CA 3.505 61.695 58.200 -0.018 0.000 1.026 135 S CB -0.264 62.931 63.200 -0.009 0.000 0.845 135 S HN 0.367 8.667 8.310 -0.017 0.000 0.465 136 A N 1.202 124.014 122.820 -0.014 0.000 1.972 136 A HA -0.192 nan 4.320 nan 0.000 0.219 136 A C 1.640 179.218 177.584 -0.011 0.000 1.169 136 A CA 2.544 54.575 52.037 -0.009 0.000 0.635 136 A CB -0.490 18.508 19.000 -0.004 0.000 0.810 136 A HN -0.378 7.957 8.150 -0.012 -0.192 0.446 137 I N -2.754 117.801 120.570 -0.024 0.000 2.494 137 I HA -0.228 nan 4.170 nan 0.000 0.250 137 I C 2.295 178.365 176.117 -0.077 0.000 1.112 137 I CA 2.429 63.709 61.300 -0.033 0.000 1.438 137 I CB 0.316 38.297 38.000 -0.032 0.000 1.111 137 I HN -0.571 7.504 8.210 -0.029 0.118 0.431 138 R N 1.137 121.574 120.500 -0.105 0.000 2.091 138 R HA -0.403 nan 4.340 nan 0.000 0.238 138 R C 2.259 178.571 176.300 0.019 0.000 1.136 138 R CA 3.858 59.894 56.100 -0.107 0.000 0.959 138 R CB -0.279 29.983 30.300 -0.063 0.000 0.856 138 R HN 0.035 8.251 8.270 -0.090 0.000 0.437 139 D N -1.358 119.051 120.400 0.015 0.000 2.350 139 D HA -0.103 nan 4.640 nan 0.000 0.216 139 D C 1.489 177.805 176.300 0.026 0.000 0.968 139 D CA 2.606 56.620 54.000 0.024 0.000 0.894 139 D CB -0.788 40.013 40.800 0.001 0.000 0.909 139 D HN 0.019 8.377 8.370 -0.006 0.009 0.520 140 K N -1.372 119.042 120.400 0.024 0.000 2.400 140 K HA -0.016 nan 4.320 nan 0.000 0.194 140 K C -0.225 176.413 176.600 0.064 0.000 1.033 140 K CA 0.437 56.743 56.287 0.031 0.000 1.021 140 K CB 0.706 33.223 32.500 0.028 0.000 0.808 140 K HN -0.292 7.772 8.250 0.008 0.191 0.505 141 I N 0.765 121.393 120.570 0.096 0.000 2.329 141 I HA -0.110 nan 4.170 nan 0.000 0.295 141 I C -0.049 176.192 176.117 0.208 0.000 1.109 141 I CA -0.167 61.229 61.300 0.160 0.000 1.297 141 I CB -0.843 37.229 38.000 0.120 0.000 1.433 141 I HN -0.400 7.699 8.210 0.088 0.163 0.509 142 A N 8.834 131.734 122.820 0.132 0.000 2.067 142 A HA -0.100 nan 4.320 nan 0.000 0.219 142 A C -0.675 176.966 177.584 0.096 0.000 1.158 142 A CA 1.609 53.690 52.037 0.074 0.000 0.661 142 A CB 0.296 19.305 19.000 0.016 0.000 0.801 142 A HN 0.555 8.773 8.150 0.114 0.000 0.452 143 G N -6.052 102.874 108.800 0.211 0.000 2.702 143 G HA2 0.090 nan 3.960 nan 0.000 0.296 143 G HA3 0.090 nan 3.960 nan 0.000 0.296 143 G C -2.765 172.378 174.900 0.404 0.000 1.463 143 G CA -0.079 45.195 45.100 0.291 0.000 0.890 143 G HN -0.862 7.539 8.290 0.239 0.032 0.534 144 T N 3.081 117.925 114.554 0.484 0.000 2.921 144 T HA 0.772 nan 4.350 nan 0.000 0.297 144 T C -1.545 173.289 174.700 0.224 0.000 1.013 144 T CA -0.402 61.876 62.100 0.297 0.000 0.990 144 T CB 2.842 71.747 68.868 0.062 0.000 1.023 144 T HN 0.362 8.971 8.240 0.615 0.000 0.447 145 V N 0.891 120.911 119.914 0.177 0.000 2.495 145 V HA 1.095 nan 4.120 nan 0.000 0.298 145 V C -2.053 173.949 176.094 -0.153 0.000 1.031 145 V CA -2.667 59.621 62.300 -0.019 0.000 0.871 145 V CB 1.235 33.097 31.823 0.065 0.000 0.988 145 V HN 0.548 8.901 8.190 0.272 0.000 0.432 146 L N 3.404 124.442 121.223 -0.308 0.000 2.356 146 L HA 0.802 nan 4.340 nan 0.000 0.277 146 L C -1.270 175.464 176.870 -0.227 0.000 0.996 146 L CA -1.224 53.461 54.840 -0.258 0.000 0.822 146 L CB 2.677 44.474 42.059 -0.437 0.000 1.256 146 L HN 0.521 8.546 8.230 -0.341 0.000 0.413 147 F N 0.705 120.701 119.950 0.077 0.000 2.443 147 F HA 0.534 nan 4.527 nan 0.000 0.335 147 F C 0.581 176.299 175.800 -0.136 0.000 1.104 147 F CA -1.521 56.384 58.000 -0.159 0.000 1.013 147 F CB 1.375 40.189 39.000 -0.309 0.000 1.136 147 F HN 0.725 9.221 8.300 0.326 0.000 0.470 148 G N 3.412 112.127 108.800 -0.141 0.000 2.371 148 G HA2 -0.545 nan 3.960 nan 0.000 0.299 148 G HA3 -0.545 nan 3.960 nan 0.000 0.299 148 G C -0.949 174.155 174.900 0.340 0.000 1.014 148 G CA 0.678 45.944 45.100 0.276 0.000 1.097 148 G HN 0.615 8.681 8.290 -0.372 0.000 0.512 149 Y N 1.354 121.723 120.300 0.116 0.000 2.784 149 Y HA -0.192 nan 4.550 nan 0.000 0.355 149 Y C 0.418 176.353 175.900 0.058 0.000 1.198 149 Y CA -2.276 55.863 58.100 0.066 0.000 1.588 149 Y CB -0.312 38.166 38.460 0.031 0.000 1.220 149 Y HN -0.539 7.948 8.280 0.345 0.000 0.517 150 T N 4.016 118.622 114.554 0.085 0.000 2.977 150 T HA -0.231 nan 4.350 nan 0.000 0.271 150 T C 0.060 174.615 174.700 -0.241 0.000 1.105 150 T CA 1.933 63.993 62.100 -0.067 0.000 1.116 150 T CB -0.428 68.427 68.868 -0.022 0.000 0.878 150 T HN -0.007 8.363 8.240 0.216 0.000 0.509 151 K N -1.928 118.134 120.400 -0.564 0.000 2.514 151 K HA 0.249 nan 4.320 nan 0.000 0.207 151 K C -0.197 175.867 176.600 -0.893 0.000 1.035 151 K CA -1.413 54.509 56.287 -0.609 0.000 1.113 151 K CB -0.932 31.319 32.500 -0.415 0.000 0.846 151 K HN -0.360 7.399 8.250 -0.747 0.043 0.491 152 N N 1.744 119.926 118.700 -0.862 0.000 2.043 152 N HA -0.335 nan 4.740 nan 0.000 0.193 152 N C 0.913 176.302 175.510 -0.202 0.000 1.037 152 N CA 4.186 56.956 53.050 -0.467 0.000 0.851 152 N CB -0.035 38.381 38.487 -0.118 0.000 1.027 152 N HN -0.370 7.540 8.380 -0.653 0.077 0.422 153 L N -1.431 119.701 121.223 -0.152 0.000 2.027 153 L HA -0.293 nan 4.340 nan 0.000 0.206 153 L C 2.368 179.188 176.870 -0.084 0.000 1.074 153 L CA 3.584 58.374 54.840 -0.083 0.000 0.745 153 L CB -0.307 41.715 42.059 -0.061 0.000 0.898 153 L HN 0.151 8.282 8.230 -0.165 0.000 0.433 154 Q N -1.852 117.879 119.800 -0.115 0.000 2.135 154 Q HA -0.347 nan 4.340 nan 0.000 0.204 154 Q C 1.376 177.336 176.000 -0.068 0.000 0.981 154 Q CA 3.103 58.854 55.803 -0.087 0.000 0.856 154 Q CB -0.381 28.298 28.738 -0.097 0.000 0.902 154 Q HN 0.341 8.521 8.270 -0.150 0.000 0.425 155 N N -3.633 115.013 118.700 -0.091 0.000 2.270 155 N HA 0.116 nan 4.740 nan 0.000 0.198 155 N C -0.860 174.662 175.510 0.020 0.000 1.117 155 N CA -0.716 52.324 53.050 -0.016 0.000 0.845 155 N CB 0.693 39.201 38.487 0.035 0.000 0.980 155 N HN -0.139 8.125 8.380 -0.171 0.013 0.486 156 R N -3.312 117.186 120.500 -0.004 0.000 3.525 156 R HA -0.404 nan 4.340 nan 0.000 0.276 156 R C 0.287 176.616 176.300 0.048 0.000 1.116 156 R CA 0.596 56.705 56.100 0.015 0.000 0.745 156 R CB -2.885 27.424 30.300 0.016 0.000 1.185 156 R HN -0.064 7.994 8.270 -0.035 0.191 0.454 157 G N -5.114 103.736 108.800 0.084 0.000 2.168 157 G HA2 -0.421 nan 3.960 nan 0.000 0.257 157 G HA3 -0.421 nan 3.960 nan 0.000 0.257 157 G C -0.596 174.409 174.900 0.175 0.000 0.997 157 G CA 0.387 45.580 45.100 0.155 0.000 0.708 157 G HN 0.411 8.613 8.290 0.042 0.113 0.520 158 R N -1.897 118.720 120.500 0.195 0.000 2.919 158 R HA 0.547 nan 4.340 nan 0.000 0.260 158 R C -1.927 174.493 176.300 0.200 0.000 1.067 158 R CA -2.545 53.646 56.100 0.152 0.000 1.003 158 R CB 2.961 33.321 30.300 0.099 0.000 1.192 158 R HN -0.572 7.654 8.270 0.185 0.155 0.488 159 I N 1.470 122.129 120.570 0.148 0.000 2.362 159 I HA 0.353 nan 4.170 nan 0.000 0.289 159 I C -2.192 174.001 176.117 0.126 0.000 0.994 159 I CA -3.484 57.886 61.300 0.117 0.000 1.158 159 I CB 1.792 39.809 38.000 0.029 0.000 1.315 159 I HN 0.482 8.786 8.210 0.157 0.000 0.451 160 P HA -0.137 nan 4.420 nan 0.000 0.264 160 P C -1.548 175.798 177.300 0.077 0.000 1.183 160 P CA 1.022 64.165 63.100 0.070 0.000 0.763 160 P CB 0.172 31.900 31.700 0.046 0.000 0.807 161 N N -3.815 114.928 118.700 0.072 0.000 2.800 161 N HA -0.455 nan 4.740 nan 0.000 0.250 161 N C -1.984 173.605 175.510 0.133 0.000 1.078 161 N CA 1.335 54.427 53.050 0.070 0.000 0.804 161 N CB -1.406 37.108 38.487 0.045 0.000 1.135 161 N HN 0.261 8.676 8.380 0.058 0.000 0.565 162 Y N 0.478 120.766 120.300 -0.020 0.000 2.391 162 Y HA 0.298 nan 4.550 nan 0.000 0.341 162 Y C -2.507 173.388 175.900 -0.009 0.000 0.965 162 Y CA -2.815 55.271 58.100 -0.023 0.000 1.067 162 Y CB 2.768 41.209 38.460 -0.032 0.000 1.199 162 Y HN -0.639 7.705 8.280 0.183 0.046 0.450 163 P HA -0.059 nan 4.420 nan 0.000 0.266 163 P C -0.444 176.728 177.300 -0.213 0.000 1.195 163 P CA 0.081 63.010 63.100 -0.285 0.000 0.768 163 P CB 0.871 32.383 31.700 -0.312 0.000 0.838 164 A N 4.297 127.067 122.820 -0.084 0.000 1.933 164 A HA -0.236 nan 4.320 nan 0.000 0.218 164 A C 1.924 179.499 177.584 -0.014 0.000 1.175 164 A CA 2.819 54.839 52.037 -0.028 0.000 0.628 164 A CB -0.680 18.311 19.000 -0.015 0.000 0.814 164 A HN 0.433 8.541 8.150 -0.070 0.000 0.444 165 D N -4.603 115.779 120.400 -0.030 0.000 2.310 165 D HA -0.235 nan 4.640 nan 0.000 0.212 165 D C 1.074 177.431 176.300 0.095 0.000 0.965 165 D CA 2.330 56.344 54.000 0.023 0.000 0.879 165 D CB -0.870 39.924 40.800 -0.010 0.000 0.921 165 D HN 0.445 8.778 8.370 -0.061 0.000 0.510 166 R N -2.873 117.635 120.500 0.014 0.000 2.362 166 R HA 0.227 nan 4.340 nan 0.000 0.227 166 R C -0.966 175.568 176.300 0.390 0.000 0.905 166 R CA -0.427 55.738 56.100 0.108 0.000 1.067 166 R CB 0.825 30.996 30.300 -0.214 0.000 1.078 166 R HN -0.716 7.333 8.270 -0.114 0.152 0.516 167 T N 1.033 115.746 114.554 0.264 0.000 2.823 167 T HA 0.523 nan 4.350 nan 0.000 0.279 167 T C -1.351 173.230 174.700 -0.198 0.000 0.998 167 T CA -0.436 61.756 62.100 0.153 0.000 0.994 167 T CB 1.198 70.132 68.868 0.110 0.000 0.960 167 T HN -0.517 7.626 8.240 0.151 0.188 0.448 168 K N 7.092 127.204 120.400 -0.479 0.000 2.545 168 K HA 0.403 nan 4.320 nan 0.000 0.252 168 K C -2.238 173.951 176.600 -0.685 0.000 0.948 168 K CA -0.938 54.838 56.287 -0.852 0.000 0.827 168 K CB 3.356 34.886 32.500 -1.617 0.000 1.128 168 K HN 0.491 8.560 8.250 -0.302 0.000 0.429 169 V N 5.499 125.060 119.914 -0.588 0.000 2.435 169 V HA 0.607 nan 4.120 nan 0.000 0.290 169 V C -0.516 175.276 176.094 -0.504 0.000 1.030 169 V CA -1.012 61.044 62.300 -0.407 0.000 0.881 169 V CB 0.733 32.475 31.823 -0.136 0.000 0.983 169 V HN 0.291 8.165 8.190 -0.526 0.000 0.445 170 F N 6.993 126.866 119.950 -0.128 0.000 2.347 170 F HA 0.305 nan 4.527 nan 0.000 0.366 170 F C -1.587 174.336 175.800 0.203 0.000 1.107 170 F CA -1.545 56.484 58.000 0.049 0.000 1.058 170 F CB 1.561 40.607 39.000 0.077 0.000 1.236 170 F HN 0.957 9.222 8.300 -0.057 0.000 0.456 171 c N 5.768 124.606 118.600 0.398 0.000 2.407 171 c HA 0.323 nan 4.570 nan 0.000 0.328 171 c C -1.133 173.186 174.090 0.382 0.000 1.137 171 c CA -1.592 54.990 56.329 0.420 0.000 1.390 171 c CB 0.938 43.599 42.510 0.251 0.000 1.989 171 c HN 0.542 8.944 8.230 0.288 0.000 0.432 172 N N 5.681 124.647 118.700 0.443 0.000 2.479 172 N HA 0.044 nan 4.740 nan 0.000 0.257 172 N C 0.218 175.818 175.510 0.150 0.000 1.232 172 N CA 0.112 53.280 53.050 0.198 0.000 0.920 172 N CB 1.155 39.639 38.487 -0.005 0.000 1.105 172 N HN 0.288 9.100 8.380 0.720 0.000 0.444 173 T N 2.957 117.569 114.554 0.096 0.000 2.888 173 T HA -0.116 nan 4.350 nan 0.000 0.301 173 T C 0.818 175.556 174.700 0.065 0.000 1.001 173 T CA 2.150 64.295 62.100 0.074 0.000 1.147 173 T CB 0.009 68.909 68.868 0.053 0.000 0.931 173 T HN 0.211 8.501 8.240 0.084 0.000 0.541 174 G N 7.204 116.043 108.800 0.066 0.000 2.195 174 G HA2 -0.337 nan 3.960 nan 0.000 0.246 174 G HA3 -0.337 nan 3.960 nan 0.000 0.246 174 G C -1.202 173.746 174.900 0.079 0.000 0.984 174 G CA -0.299 44.835 45.100 0.058 0.000 0.633 174 G HN 0.356 8.686 8.290 0.066 0.000 0.525 175 D N 2.037 122.510 120.400 0.122 0.000 2.374 175 D HA 0.148 nan 4.640 nan 0.000 0.240 175 D C 1.067 177.436 176.300 0.114 0.000 1.229 175 D CA -1.415 52.690 54.000 0.176 0.000 0.895 175 D CB -0.365 40.636 40.800 0.337 0.000 1.046 175 D HN -0.376 7.909 8.370 0.129 0.163 0.498 176 L N 5.274 126.529 121.223 0.054 0.000 2.187 176 L HA -0.366 nan 4.340 nan 0.000 0.213 176 L C 1.396 178.258 176.870 -0.012 0.000 1.100 176 L CA 2.418 57.267 54.840 0.013 0.000 0.765 176 L CB -0.430 41.625 42.059 -0.006 0.000 0.904 176 L HN -0.052 8.210 8.230 0.054 0.000 0.437 177 V N -5.892 113.998 119.914 -0.041 0.000 2.970 177 V HA -0.167 nan 4.120 nan 0.000 0.260 177 V C 1.694 177.781 176.094 -0.011 0.000 1.100 177 V CA 2.511 64.773 62.300 -0.064 0.000 1.122 177 V CB -1.277 30.452 31.823 -0.156 0.000 0.721 177 V HN -0.480 7.855 8.190 -0.051 -0.175 0.483 178 c N -1.255 117.376 118.600 0.052 0.000 2.562 178 c HA 0.016 nan 4.570 nan 0.000 0.266 178 c C 0.890 174.989 174.090 0.014 0.000 1.382 178 c CA 2.074 58.437 56.329 0.056 0.000 1.742 178 c CB -1.369 41.223 42.510 0.137 0.000 1.812 178 c HN -0.134 8.112 8.230 0.085 0.035 0.559 179 T N 0.126 114.684 114.554 0.006 0.000 3.266 179 T HA 0.269 nan 4.350 nan 0.000 0.278 179 T C 0.122 174.810 174.700 -0.021 0.000 1.010 179 T CA -0.173 61.926 62.100 -0.002 0.000 0.909 179 T CB -0.903 67.973 68.868 0.014 0.000 1.122 179 T HN -0.398 7.658 8.240 0.008 0.188 0.536 180 G N 0.957 109.733 108.800 -0.041 0.000 2.157 180 G HA2 -0.371 nan 3.960 nan 0.000 0.248 180 G HA3 -0.371 nan 3.960 nan 0.000 0.248 180 G C -0.961 173.913 174.900 -0.043 0.000 0.979 180 G CA -0.022 45.050 45.100 -0.047 0.000 0.650 180 G HN -0.294 7.902 8.290 -0.050 0.063 0.529 181 S N -0.342 115.333 115.700 -0.041 0.000 2.718 181 S HA 0.314 nan 4.470 nan 0.000 0.300 181 S C 0.023 174.588 174.600 -0.058 0.000 1.117 181 S CA -1.981 56.195 58.200 -0.041 0.000 1.002 181 S CB 1.195 64.376 63.200 -0.030 0.000 1.092 181 S HN -0.489 7.757 8.310 -0.039 0.040 0.542 182 L N 0.984 122.174 121.223 -0.056 0.000 3.014 182 L HA 0.238 nan 4.340 nan 0.000 0.263 182 L C -0.509 176.317 176.870 -0.074 0.000 1.207 182 L CA -0.689 54.109 54.840 -0.070 0.000 1.017 182 L CB 0.668 42.697 42.059 -0.051 0.000 1.360 182 L HN 0.283 8.487 8.230 -0.043 0.000 0.560 183 I N 1.082 121.614 120.570 -0.063 0.000 2.474 183 I HA -0.065 nan 4.170 nan 0.000 0.287 183 I C -0.297 175.775 176.117 -0.074 0.000 1.048 183 I CA -0.652 60.619 61.300 -0.049 0.000 1.383 183 I CB 0.030 38.015 38.000 -0.026 0.000 1.412 183 I HN -0.622 7.484 8.210 -0.056 0.070 0.531 184 V N 7.235 127.120 119.914 -0.049 0.000 2.348 184 V HA 0.081 nan 4.120 nan 0.000 0.270 184 V C -1.004 175.112 176.094 0.037 0.000 1.037 184 V CA -0.208 62.074 62.300 -0.030 0.000 0.872 184 V CB -0.147 31.692 31.823 0.027 0.000 1.002 184 V HN 0.267 8.441 8.190 -0.027 0.000 0.464 185 A N 7.832 130.690 122.820 0.063 0.000 2.313 185 A HA 0.419 nan 4.320 nan 0.000 0.323 185 A C -0.074 177.578 177.584 0.113 0.000 1.133 185 A CA -1.254 50.827 52.037 0.073 0.000 0.847 185 A CB 1.930 20.963 19.000 0.054 0.000 1.308 185 A HN 0.055 8.241 8.150 0.061 0.000 0.475 186 A N -0.742 122.123 122.820 0.076 0.000 1.903 186 A HA -0.186 nan 4.320 nan 0.000 0.219 186 A C -0.502 177.118 177.584 0.060 0.000 1.191 186 A CA 4.095 56.170 52.037 0.063 0.000 0.638 186 A CB -2.409 16.610 19.000 0.032 0.000 0.823 186 A HN 0.708 8.892 8.150 0.056 0.000 0.451 187 P HA -0.208 nan 4.420 nan 0.000 0.221 187 P C 1.377 178.692 177.300 0.025 0.000 1.145 187 P CA 2.486 65.589 63.100 0.005 0.000 0.795 187 P CB -0.332 31.389 31.700 0.035 0.000 0.775 188 H N -1.176 117.950 119.070 0.093 0.000 2.491 188 H HA -0.129 nan 4.556 nan 0.000 0.290 188 H C 0.677 176.214 175.328 0.349 0.000 1.050 188 H CA 2.422 58.648 56.048 0.297 0.000 1.309 188 H CB 0.114 30.029 29.762 0.256 0.000 1.392 188 H HN -0.275 8.018 8.280 0.271 0.149 0.554 189 L N -3.637 117.669 121.223 0.138 0.000 2.741 189 L HA 0.081 nan 4.340 nan 0.000 0.237 189 L C -0.655 176.169 176.870 -0.077 0.000 1.178 189 L CA -0.664 54.213 54.840 0.062 0.000 0.973 189 L CB -0.042 42.064 42.059 0.079 0.000 1.255 189 L HN -0.557 7.603 8.230 0.135 0.151 0.498 190 A N -1.545 121.134 122.820 -0.236 0.000 2.965 190 A HA 0.267 nan 4.320 nan 0.000 0.304 190 A C -0.278 177.039 177.584 -0.445 0.000 1.214 190 A CA -0.115 51.746 52.037 -0.293 0.000 0.977 190 A CB 0.037 18.895 19.000 -0.238 0.000 1.127 190 A HN -0.756 7.032 8.150 -0.315 0.172 0.572 191 Y N -2.751 117.453 120.300 -0.160 0.000 2.458 191 Y HA 0.020 nan 4.550 nan 0.000 0.256 191 Y C 1.229 176.943 175.900 -0.310 0.000 1.159 191 Y CA -0.383 57.589 58.100 -0.214 0.000 1.261 191 Y CB -0.021 38.250 38.460 -0.315 0.000 1.119 191 Y HN -0.126 7.983 8.280 -0.186 0.059 0.524 192 G N 1.257 109.955 108.800 -0.170 0.000 2.553 192 G HA2 -0.346 nan 3.960 nan 0.000 0.218 192 G HA3 -0.346 nan 3.960 nan 0.000 0.218 192 G C -1.251 173.565 174.900 -0.140 0.000 1.195 192 G CA 2.557 47.551 45.100 -0.176 0.000 0.779 192 G HN 0.619 8.753 8.290 -0.168 0.055 0.577 193 P HA -0.179 nan 4.420 nan 0.000 0.216 193 P C 1.171 178.430 177.300 -0.068 0.000 1.150 193 P CA 2.757 65.818 63.100 -0.066 0.000 0.837 193 P CB -0.290 31.385 31.700 -0.041 0.000 0.786 194 D N -2.556 117.794 120.400 -0.083 0.000 2.117 194 D HA -0.249 nan 4.640 nan 0.000 0.198 194 D C 1.797 177.999 176.300 -0.163 0.000 0.982 194 D CA 3.249 57.142 54.000 -0.179 0.000 0.828 194 D CB -0.730 39.896 40.800 -0.290 0.000 0.967 194 D HN -0.657 7.667 8.370 -0.060 0.010 0.464 195 A N -1.301 121.417 122.820 -0.170 0.000 2.015 195 A HA -0.178 nan 4.320 nan 0.000 0.219 195 A C 1.041 178.565 177.584 -0.100 0.000 1.163 195 A CA 2.275 54.211 52.037 -0.168 0.000 0.646 195 A CB -0.451 18.300 19.000 -0.415 0.000 0.806 195 A HN -0.271 7.746 8.150 -0.222 0.000 0.448 196 R N -4.136 116.306 120.500 -0.097 0.000 2.161 196 R HA -0.043 nan 4.340 nan 0.000 0.213 196 R C 0.644 176.922 176.300 -0.038 0.000 1.055 196 R CA 2.001 58.060 56.100 -0.068 0.000 0.996 196 R CB 0.661 30.922 30.300 -0.066 0.000 0.901 196 R HN -0.445 7.626 8.270 -0.111 0.132 0.456 197 G N -2.761 106.025 108.800 -0.023 0.000 2.443 197 G HA2 0.561 nan 3.960 nan 0.000 0.188 197 G HA3 0.561 nan 3.960 nan 0.000 0.188 197 G C -2.110 172.823 174.900 0.055 0.000 1.654 197 G CA 0.673 45.779 45.100 0.010 0.000 0.685 197 G HN -0.498 7.669 8.290 -0.039 0.099 0.694 198 P HA -0.181 nan 4.420 nan 0.000 0.216 198 P C 1.137 178.624 177.300 0.311 0.000 1.150 198 P CA 2.475 65.704 63.100 0.216 0.000 0.837 198 P CB -0.234 31.658 31.700 0.319 0.000 0.786 199 A N -1.454 121.459 122.820 0.154 0.000 1.845 199 A HA -0.104 nan 4.320 nan 0.000 0.215 199 A C -0.824 176.907 177.584 0.244 0.000 1.195 199 A CA 4.795 56.977 52.037 0.242 0.000 0.616 199 A CB -2.629 16.472 19.000 0.168 0.000 0.832 199 A HN 0.356 8.490 8.150 -0.027 0.000 0.443 200 P HA -0.214 nan 4.420 nan 0.000 0.219 200 P C 1.579 178.925 177.300 0.077 0.000 1.150 200 P CA 2.551 65.682 63.100 0.052 0.000 0.814 200 P CB -0.566 31.121 31.700 -0.022 0.000 0.787 201 E N -0.390 119.875 120.200 0.108 0.000 2.058 201 E HA -0.367 nan 4.350 nan 0.000 0.194 201 E C 1.981 178.670 176.600 0.148 0.000 0.997 201 E CA 3.244 59.704 56.400 0.100 0.000 0.801 201 E CB -0.226 29.543 29.700 0.115 0.000 0.746 201 E HN -0.179 8.239 8.360 0.114 0.011 0.450 202 F N 0.582 120.585 119.950 0.089 0.000 2.102 202 F HA -0.346 nan 4.527 nan 0.000 0.298 202 F C 1.485 177.334 175.800 0.083 0.000 1.105 202 F CA 3.481 61.534 58.000 0.088 0.000 1.239 202 F CB 0.230 39.301 39.000 0.118 0.000 0.991 202 F HN -0.235 8.303 8.300 0.397 0.000 0.474 203 L N -1.335 119.977 121.223 0.148 0.000 2.046 203 L HA -0.499 nan 4.340 nan 0.000 0.208 203 L C 2.223 179.110 176.870 0.028 0.000 1.077 203 L CA 3.498 58.368 54.840 0.050 0.000 0.747 203 L CB -0.334 41.789 42.059 0.106 0.000 0.896 203 L HN -0.325 8.094 8.230 0.315 0.000 0.432 204 I N -1.613 118.988 120.570 0.052 0.000 2.226 204 I HA -0.616 nan 4.170 nan 0.000 0.245 204 I C 1.791 177.928 176.117 0.032 0.000 1.100 204 I CA 4.470 65.817 61.300 0.079 0.000 1.374 204 I CB -0.370 37.576 38.000 -0.090 0.000 1.057 204 I HN 0.291 8.526 8.210 0.043 0.000 0.413 205 E N 0.435 120.604 120.200 -0.052 0.000 2.077 205 E HA -0.414 nan 4.350 nan 0.000 0.193 205 E C 2.498 179.019 176.600 -0.131 0.000 0.989 205 E CA 3.563 59.913 56.400 -0.084 0.000 0.800 205 E CB -0.171 29.470 29.700 -0.098 0.000 0.746 205 E HN -0.216 8.113 8.360 -0.051 0.000 0.452 206 K N -1.840 118.409 120.400 -0.253 0.000 2.097 206 K HA -0.199 nan 4.320 nan 0.000 0.205 206 K C 2.816 179.357 176.600 -0.099 0.000 1.050 206 K CA 2.111 58.248 56.287 -0.249 0.000 0.938 206 K CB -0.389 31.857 32.500 -0.424 0.000 0.718 206 K HN -0.191 7.854 8.250 -0.342 0.000 0.442 207 V N 0.163 120.061 119.914 -0.026 0.000 2.307 207 V HA -0.367 nan 4.120 nan 0.000 0.245 207 V C 1.997 178.107 176.094 0.027 0.000 1.045 207 V CA 4.334 66.640 62.300 0.010 0.000 1.024 207 V CB -0.581 31.276 31.823 0.058 0.000 0.651 207 V HN 0.002 8.187 8.190 -0.009 0.000 0.449 208 R N -1.358 119.182 120.500 0.067 0.000 2.148 208 R HA -0.319 nan 4.340 nan 0.000 0.227 208 R C 2.355 178.658 176.300 0.005 0.000 1.103 208 R CA 3.310 59.441 56.100 0.052 0.000 0.983 208 R CB -0.380 29.952 30.300 0.054 0.000 0.874 208 R HN 0.184 8.506 8.270 0.087 0.000 0.451 209 A N -0.702 122.105 122.820 -0.021 0.000 1.933 209 A HA -0.177 nan 4.320 nan 0.000 0.218 209 A C 1.292 178.859 177.584 -0.027 0.000 1.175 209 A CA 2.921 54.939 52.037 -0.032 0.000 0.628 209 A CB -0.353 18.613 19.000 -0.056 0.000 0.814 209 A HN -0.056 7.965 8.150 -0.032 0.110 0.444 210 V N -6.811 113.086 119.914 -0.028 0.000 3.125 210 V HA 0.080 nan 4.120 nan 0.000 0.249 210 V C 1.448 177.529 176.094 -0.023 0.000 1.113 210 V CA 1.243 63.527 62.300 -0.027 0.000 1.106 210 V CB 0.185 31.989 31.823 -0.031 0.000 0.768 210 V HN -0.593 7.566 8.190 -0.030 0.014 0.468 211 R N -1.316 119.173 120.500 -0.019 0.000 2.265 211 R HA 0.108 nan 4.340 nan 0.000 0.194 211 R C 0.791 177.088 176.300 -0.004 0.000 0.931 211 R CA 0.123 56.212 56.100 -0.018 0.000 1.032 211 R CB 0.988 31.271 30.300 -0.028 0.000 0.980 211 R HN 0.211 8.472 8.270 -0.014 0.000 0.497 212 G N -0.258 108.544 108.800 0.003 0.000 2.542 212 G HA2 -0.279 nan 3.960 nan 0.000 0.235 212 G HA3 -0.279 nan 3.960 nan 0.000 0.235 212 G C -1.973 172.940 174.900 0.023 0.000 1.286 212 G CA -0.128 44.976 45.100 0.007 0.000 0.904 212 G HN 0.083 8.275 8.290 0.001 0.099 0.577 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.219 58.200 0.031 0.000 1.107 213 S CB 0.000 63.214 63.200 0.024 0.000 0.593 213 S HN 0.000 8.317 8.310 0.012 0.000 0.517