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 2pcp_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT DYYIHWNKQS HGKSLEWIGY DATA SEQUENCE IPNNGGNGYN HKFKGKATLT VDKSSSTAYM DLTSEDSAVY YcGRSTWDDF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 2 V N 1.196 121.099 119.914 -0.018 0.000 2.644 2 V HA 0.668 4.788 4.120 -0.001 0.000 0.295 2 V C -0.797 175.296 176.094 -0.002 0.000 1.053 2 V CA -0.129 62.228 62.300 0.096 0.000 0.987 2 V CB 1.479 33.397 31.823 0.158 0.000 1.006 2 V HN 0.404 nan 8.190 nan 0.000 0.472 3 Q N 3.971 123.826 119.800 0.092 0.000 2.275 3 Q HA 0.527 4.867 4.340 -0.001 0.000 0.266 3 Q C -1.338 174.730 176.000 0.113 0.000 1.002 3 Q CA -0.275 55.553 55.803 0.042 0.000 0.761 3 Q CB 1.736 30.480 28.738 0.010 0.000 1.255 3 Q HN 0.962 nan 8.270 nan 0.000 0.446 4 L N 3.895 125.187 121.223 0.115 0.000 2.302 4 L HA 0.354 4.693 4.340 -0.001 0.000 0.285 4 L C -0.114 176.816 176.870 0.099 0.000 1.090 4 L CA -0.456 54.470 54.840 0.143 0.000 0.866 4 L CB 0.914 43.066 42.059 0.155 0.000 1.244 4 L HN 0.625 nan 8.230 nan 0.000 0.435 5 Q N 3.927 123.778 119.800 0.085 0.000 2.441 5 Q HA 0.187 4.527 4.340 -0.001 0.000 0.234 5 Q C -0.674 175.379 176.000 0.088 0.000 1.078 5 Q CA -0.208 55.638 55.803 0.070 0.000 0.907 5 Q CB 0.709 29.474 28.738 0.045 0.000 1.269 5 Q HN 0.489 nan 8.270 nan 0.000 0.502 6 Q N 2.111 121.976 119.800 0.109 0.000 2.296 6 Q HA 0.391 4.731 4.340 -0.001 0.000 0.257 6 Q C -0.844 175.226 176.000 0.116 0.000 0.942 6 Q CA -0.299 55.590 55.803 0.144 0.000 0.939 6 Q CB 1.739 30.582 28.738 0.174 0.000 1.198 6 Q HN 0.584 nan 8.270 nan 0.000 0.429 7 S N 0.598 116.366 115.700 0.113 0.000 2.532 7 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 7 S C -0.326 174.325 174.600 0.085 0.000 1.083 7 S CA -0.245 58.005 58.200 0.084 0.000 1.025 7 S CB 1.776 65.015 63.200 0.065 0.000 1.056 7 S HN 0.879 nan 8.310 nan 0.000 0.494 8 G N 3.914 112.752 108.800 0.063 0.000 2.929 8 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.335 8 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.335 8 G C -2.943 171.988 174.900 0.053 0.000 1.054 8 G CA -1.079 44.052 45.100 0.051 0.000 1.067 8 G HN 0.430 nan 8.290 nan 0.000 0.472 9 P HA 0.368 nan 4.420 nan 0.000 0.288 9 P C 0.077 177.392 177.300 0.024 0.000 1.363 9 P CA -0.048 63.078 63.100 0.042 0.000 0.837 9 P CB 0.984 32.705 31.700 0.034 0.000 0.981 10 E N 3.067 123.283 120.200 0.026 0.000 2.370 10 E HA 0.661 5.011 4.350 -0.001 0.000 0.259 10 E C -1.296 175.308 176.600 0.006 0.000 0.947 10 E CA -1.371 55.033 56.400 0.007 0.000 0.809 10 E CB 1.237 30.939 29.700 0.004 0.000 1.300 10 E HN 0.190 nan 8.360 nan 0.000 0.419 11 L N 1.353 122.575 121.223 -0.001 0.000 2.305 11 L HA 0.518 4.858 4.340 -0.001 0.000 0.284 11 L C -1.617 175.270 176.870 0.029 0.000 1.013 11 L CA -0.566 54.283 54.840 0.015 0.000 0.819 11 L CB 1.578 43.647 42.059 0.017 0.000 1.227 11 L HN 0.524 nan 8.230 nan 0.000 0.417 12 V N 4.321 124.256 119.914 0.036 0.000 2.823 12 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 12 V C -0.029 176.091 176.094 0.042 0.000 1.072 12 V CA -1.090 61.226 62.300 0.027 0.000 0.937 12 V CB 1.869 33.697 31.823 0.007 0.000 1.013 12 V HN 0.644 nan 8.190 nan 0.000 0.430 13 K N 2.599 123.019 120.400 0.033 0.000 2.168 13 K HA 0.370 4.690 4.320 -0.001 0.000 0.258 13 K C -2.488 174.127 176.600 0.026 0.000 1.010 13 K CA -1.427 54.881 56.287 0.035 0.000 0.929 13 K CB 0.590 33.104 32.500 0.023 0.000 0.998 13 K HN 0.376 nan 8.250 nan 0.000 0.479 14 P HA -0.075 nan 4.420 nan 0.000 0.269 14 P C 0.410 177.715 177.300 0.008 0.000 1.217 14 P CA 0.548 63.660 63.100 0.020 0.000 0.783 14 P CB 0.297 32.008 31.700 0.019 0.000 0.898 15 G N 0.106 108.909 108.800 0.004 0.000 2.225 15 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.272 15 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.272 15 G C 0.583 175.476 174.900 -0.010 0.000 0.996 15 G CA 0.500 45.597 45.100 -0.004 0.000 0.710 15 G HN 0.831 nan 8.290 nan 0.000 0.522 16 A N -1.093 121.722 122.820 -0.009 0.000 2.388 16 A HA 0.892 5.211 4.320 -0.001 0.000 0.280 16 A C 0.688 178.255 177.584 -0.029 0.000 1.377 16 A CA 0.694 52.721 52.037 -0.017 0.000 0.863 16 A CB 1.042 20.035 19.000 -0.011 0.000 1.416 16 A HN 1.240 nan 8.150 nan 0.000 0.517 17 S N -2.386 113.290 115.700 -0.040 0.000 2.548 17 S HA 0.619 5.088 4.470 -0.001 0.000 0.286 17 S C -1.489 173.069 174.600 -0.070 0.000 1.098 17 S CA -0.376 57.789 58.200 -0.059 0.000 0.930 17 S CB 1.494 64.656 63.200 -0.065 0.000 1.070 17 S HN 1.364 nan 8.310 nan 0.000 0.480 18 V N 3.729 123.584 119.914 -0.097 0.000 3.007 18 V HA 0.730 4.850 4.120 -0.001 0.000 0.311 18 V C -1.415 174.588 176.094 -0.151 0.000 1.120 18 V CA -0.636 61.599 62.300 -0.109 0.000 0.980 18 V CB 2.133 33.894 31.823 -0.103 0.000 1.033 18 V HN 0.845 nan 8.190 nan 0.000 0.429 19 K N 5.393 125.712 120.400 -0.135 0.000 2.507 19 K HA 0.612 4.932 4.320 -0.001 0.000 0.252 19 K C -1.511 175.039 176.600 -0.084 0.000 0.943 19 K CA -0.596 55.599 56.287 -0.154 0.000 0.808 19 K CB 1.754 34.148 32.500 -0.177 0.000 1.142 19 K HN 0.762 nan 8.250 nan 0.000 0.426 20 M N 1.830 121.365 119.600 -0.108 0.000 2.436 20 M HA 0.324 4.804 4.480 -0.001 0.000 0.331 20 M C -0.392 176.029 176.300 0.202 0.000 1.135 20 M CA -0.491 54.817 55.300 0.013 0.000 0.987 20 M CB 2.198 34.757 32.600 -0.069 0.000 1.687 20 M HN 0.429 nan 8.290 nan 0.000 0.445 21 S N 0.408 116.288 115.700 0.300 0.000 2.718 21 S HA 0.666 5.136 4.470 -0.001 0.000 0.300 21 S C -1.276 173.508 174.600 0.308 0.000 1.117 21 S CA -0.846 57.508 58.200 0.257 0.000 1.002 21 S CB 1.870 65.172 63.200 0.170 0.000 1.092 21 S HN 0.844 nan 8.310 nan 0.000 0.542 22 c N 2.228 120.935 118.600 0.180 0.000 2.781 22 c HA 0.480 5.050 4.570 -0.001 0.000 0.348 22 c C -0.520 173.613 174.090 0.070 0.000 1.051 22 c CA -0.787 55.643 56.329 0.168 0.000 1.347 22 c CB -0.445 42.180 42.510 0.193 0.000 1.846 22 c HN 0.966 nan 8.230 nan 0.000 0.473 23 K N 4.148 124.571 120.400 0.039 0.000 2.284 23 K HA 0.597 4.916 4.320 -0.001 0.000 0.287 23 K C 0.165 176.775 176.600 0.015 0.000 1.081 23 K CA 0.014 56.285 56.287 -0.026 0.000 0.910 23 K CB 0.729 33.211 32.500 -0.030 0.000 1.088 23 K HN 0.826 nan 8.250 nan 0.000 0.478 24 A N 3.599 126.410 122.820 -0.015 0.000 2.310 24 A HA 0.317 4.637 4.320 -0.001 0.000 0.300 24 A C -0.538 176.952 177.584 -0.156 0.000 1.269 24 A CA -0.518 51.520 52.037 0.002 0.000 0.909 24 A CB 0.284 19.355 19.000 0.118 0.000 1.144 24 A HN 0.731 nan 8.150 nan 0.000 0.540 25 S N 1.388 117.058 115.700 -0.049 0.000 2.568 25 S HA 0.721 5.190 4.470 -0.001 0.000 0.302 25 S C 0.826 175.447 174.600 0.034 0.000 1.082 25 S CA -0.178 57.999 58.200 -0.038 0.000 1.009 25 S CB 1.521 64.718 63.200 -0.006 0.000 1.069 25 S HN 2.310 nan 8.310 nan 0.000 0.500 26 G N 0.323 109.140 108.800 0.028 0.000 2.187 26 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.261 26 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.261 26 G C -0.288 174.729 174.900 0.195 0.000 1.000 26 G CA 1.157 46.312 45.100 0.091 0.000 0.718 26 G HN 1.848 nan 8.290 nan 0.000 0.519 27 Y N -2.140 118.210 120.300 0.083 0.000 2.552 27 Y HA 0.661 5.210 4.550 -0.001 0.000 0.337 27 Y C 0.005 176.016 175.900 0.184 0.000 1.094 27 Y CA -1.158 57.000 58.100 0.097 0.000 1.028 27 Y CB 0.414 38.872 38.460 -0.003 0.000 1.321 27 Y HN 0.165 nan 8.280 nan 0.000 0.456 28 T N 5.143 119.983 114.554 0.478 0.000 2.759 28 T HA -0.011 4.338 4.350 -0.001 0.000 0.273 28 T C 0.676 175.663 174.700 0.479 0.000 0.938 28 T CA 0.242 62.565 62.100 0.373 0.000 1.197 28 T CB -0.423 68.643 68.868 0.330 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 F N 3.652 123.595 119.950 -0.012 0.000 2.202 29 F HA -0.181 4.346 4.527 -0.001 0.000 0.301 29 F C 2.522 178.434 175.800 0.187 0.000 1.082 29 F CA 1.802 59.767 58.000 -0.059 0.000 1.313 29 F CB -0.371 38.511 39.000 -0.197 0.000 1.024 29 F HN 0.640 nan 8.300 nan 0.000 0.495 30 T N -3.249 111.427 114.554 0.202 0.000 2.985 30 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 30 T C 1.399 176.112 174.700 0.023 0.000 1.076 30 T CA 1.323 63.474 62.100 0.085 0.000 1.135 30 T CB -0.491 68.445 68.868 0.114 0.000 0.890 30 T HN 0.177 nan 8.240 nan 0.000 0.480 31 D N 0.118 120.564 120.400 0.076 0.000 2.277 31 D HA 0.136 4.776 4.640 -0.001 0.000 0.208 31 D C -0.273 175.885 176.300 -0.238 0.000 0.962 31 D CA 0.605 54.547 54.000 -0.098 0.000 0.865 31 D CB -0.136 40.553 40.800 -0.184 0.000 0.939 31 D HN 0.515 nan 8.370 nan 0.000 0.510 32 Y N -0.547 119.824 120.300 0.119 0.000 2.420 32 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 32 Y C -0.112 175.879 175.900 0.153 0.000 1.094 32 Y CA -1.276 56.916 58.100 0.153 0.000 1.126 32 Y CB 0.689 39.177 38.460 0.046 0.000 1.217 32 Y HN -0.197 nan 8.280 nan 0.000 0.462 33 Y N 2.504 122.872 120.300 0.113 0.000 2.359 33 Y HA 0.342 4.891 4.550 -0.001 0.000 0.330 33 Y C 0.043 176.016 175.900 0.120 0.000 1.143 33 Y CA -0.981 57.164 58.100 0.074 0.000 1.318 33 Y CB 0.138 38.581 38.460 -0.028 0.000 1.234 33 Y HN 0.315 nan 8.280 nan 0.000 0.522 34 I N 3.854 124.552 120.570 0.214 0.000 2.404 34 I HA 0.335 4.505 4.170 -0.001 0.000 0.293 34 I C -0.378 175.831 176.117 0.152 0.000 0.992 34 I CA -0.579 60.827 61.300 0.177 0.000 1.149 34 I CB 1.169 39.233 38.000 0.106 0.000 1.315 34 I HN 0.602 nan 8.210 nan 0.000 0.446 35 H N 3.208 122.299 119.070 0.035 0.000 2.693 35 H HA 0.558 5.113 4.556 -0.001 0.000 0.348 35 H C -1.603 173.531 175.328 -0.323 0.000 1.222 35 H CA -0.430 55.676 56.048 0.097 0.000 1.270 35 H CB 1.541 31.485 29.762 0.303 0.000 1.798 35 H HN 0.442 nan 8.280 nan 0.000 0.592 36 W N 0.783 122.155 121.300 0.120 0.000 2.957 36 W HA 0.439 5.099 4.660 -0.001 0.000 0.336 36 W C -0.942 175.531 176.519 -0.076 0.000 1.087 36 W CA -0.434 56.905 57.345 -0.011 0.000 1.235 36 W CB 1.351 30.753 29.460 -0.097 0.000 1.399 36 W HN 0.404 nan 8.180 nan 0.000 0.480 37 N N 2.852 121.600 118.700 0.081 0.000 2.265 37 N HA 0.414 5.153 4.740 -0.001 0.000 0.300 37 N C -1.365 174.213 175.510 0.115 0.000 1.148 37 N CA -0.958 52.118 53.050 0.044 0.000 0.772 37 N CB 2.799 41.133 38.487 -0.255 0.000 1.434 37 N HN 0.332 nan 8.380 nan 0.000 0.481 38 K N 1.061 121.497 120.400 0.060 0.000 2.259 38 K HA 0.303 4.623 4.320 -0.001 0.000 0.252 38 K C -1.294 175.329 176.600 0.038 0.000 0.936 38 K CA -0.421 55.806 56.287 -0.099 0.000 0.810 38 K CB 1.690 34.121 32.500 -0.114 0.000 1.143 38 K HN 0.532 nan 8.250 nan 0.000 0.427 39 Q N 1.875 121.636 119.800 -0.066 0.000 2.290 39 Q HA 0.258 4.598 4.340 -0.001 0.000 0.269 39 Q C -1.438 174.570 176.000 0.013 0.000 1.016 39 Q CA -0.476 55.375 55.803 0.079 0.000 0.754 39 Q CB 1.713 30.606 28.738 0.259 0.000 1.247 39 Q HN 0.539 nan 8.270 nan 0.000 0.451 40 S N 3.865 119.608 115.700 0.071 0.000 3.869 40 S HA 0.129 4.599 4.470 -0.001 0.000 0.241 40 S C -0.911 173.791 174.600 0.170 0.000 1.363 40 S CA -0.207 58.045 58.200 0.087 0.000 0.894 40 S CB -0.326 62.930 63.200 0.093 0.000 1.519 40 S HN 0.797 nan 8.310 nan 0.000 0.470 41 H N 1.125 120.206 119.070 0.017 0.000 2.935 41 H HA -0.155 4.401 4.556 -0.001 0.000 0.341 41 H C 1.191 176.539 175.328 0.034 0.000 1.161 41 H CA 0.696 56.758 56.048 0.024 0.000 1.135 41 H CB -1.442 28.338 29.762 0.030 0.000 1.605 41 H HN 0.955 nan 8.280 nan 0.000 0.409 42 G N 1.361 110.178 108.800 0.027 0.000 2.219 42 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.271 42 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.271 42 G C 1.209 176.123 174.900 0.023 0.000 0.991 42 G CA 1.361 46.460 45.100 -0.002 0.000 0.685 42 G HN 0.761 nan 8.290 nan 0.000 0.531 43 K N -1.581 118.855 120.400 0.060 0.000 2.550 43 K HA 0.343 4.663 4.320 -0.001 0.000 0.205 43 K C 0.453 177.093 176.600 0.066 0.000 1.429 43 K CA 0.593 56.911 56.287 0.052 0.000 0.997 43 K CB 0.689 33.221 32.500 0.052 0.000 1.328 43 K HN 0.205 nan 8.250 nan 0.000 0.546 44 S N 0.774 116.529 115.700 0.092 0.000 2.500 44 S HA 0.531 5.001 4.470 -0.001 0.000 0.301 44 S C -1.145 173.540 174.600 0.140 0.000 1.092 44 S CA -0.725 57.538 58.200 0.105 0.000 1.030 44 S CB 1.564 64.826 63.200 0.104 0.000 1.031 44 S HN 0.149 nan 8.310 nan 0.000 0.483 45 L N 2.717 124.033 121.223 0.155 0.000 2.334 45 L HA 0.636 4.976 4.340 -0.001 0.000 0.276 45 L C 0.001 177.007 176.870 0.225 0.000 1.014 45 L CA -0.390 54.576 54.840 0.211 0.000 0.815 45 L CB 1.601 43.809 42.059 0.249 0.000 1.268 45 L HN 0.567 nan 8.230 nan 0.000 0.428 46 E N 0.989 121.344 120.200 0.257 0.000 2.367 46 E HA 0.227 4.576 4.350 -0.001 0.000 0.273 46 E C -1.959 174.847 176.600 0.344 0.000 0.903 46 E CA -0.774 55.816 56.400 0.317 0.000 0.764 46 E CB 2.876 32.800 29.700 0.374 0.000 1.252 46 E HN 0.463 nan 8.360 nan 0.000 0.446 47 W N 4.213 125.619 121.300 0.177 0.000 2.391 47 W HA 0.408 5.068 4.660 -0.001 0.000 0.311 47 W C -0.285 176.296 176.519 0.104 0.000 1.087 47 W CA -0.329 57.098 57.345 0.136 0.000 1.209 47 W CB 0.503 30.067 29.460 0.174 0.000 1.273 47 W HN 0.609 nan 8.180 nan 0.000 0.482 48 I N 4.364 124.546 120.570 -0.647 0.000 2.270 48 I HA 0.275 4.444 4.170 -0.001 0.000 0.239 48 I C 1.441 176.929 176.117 -1.048 0.000 1.080 48 I CA 1.449 62.230 61.300 -0.866 0.000 1.383 48 I CB -0.382 37.141 38.000 -0.796 0.000 1.097 48 I HN 0.628 nan 8.210 nan 0.000 0.420 49 G N -1.398 106.582 108.800 -1.367 0.000 2.315 49 G HA2 0.316 4.275 3.960 -0.001 0.000 0.294 49 G HA3 0.316 4.275 3.960 -0.001 0.000 0.294 49 G C -1.956 172.643 174.900 -0.502 0.000 1.300 49 G CA -0.310 44.058 45.100 -1.220 0.000 0.843 49 G HN 0.148 nan 8.290 nan 0.000 0.527 50 Y N -1.360 118.717 120.300 -0.373 0.000 2.705 50 Y HA 0.907 5.456 4.550 -0.001 0.000 0.332 50 Y C -0.298 175.458 175.900 -0.241 0.000 1.157 50 Y CA -1.041 56.868 58.100 -0.318 0.000 1.091 50 Y CB 1.415 39.485 38.460 -0.650 0.000 1.301 50 Y HN 1.015 nan 8.280 nan 0.000 0.488 51 I N -0.835 119.606 120.570 -0.214 0.000 3.747 51 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 51 I C -2.376 173.746 176.117 0.008 0.000 1.173 51 I CA -2.075 59.104 61.300 -0.202 0.000 1.233 51 I CB 2.529 40.471 38.000 -0.097 0.000 1.254 51 I HN 0.480 nan 8.210 nan 0.000 0.419 52 P HA 0.244 nan 4.420 nan 0.000 0.324 52 P C 0.137 177.433 177.300 -0.007 0.000 1.230 52 P CA 0.400 63.430 63.100 -0.115 0.000 1.049 52 P CB 0.490 31.849 31.700 -0.568 0.000 1.516 53 N N 0.038 118.711 118.700 -0.046 0.000 2.245 53 N HA -0.006 4.734 4.740 -0.001 0.000 0.185 53 N C 1.577 177.087 175.510 0.000 0.000 1.036 53 N CA 0.629 53.676 53.050 -0.005 0.000 0.857 53 N CB 0.134 38.606 38.487 -0.026 0.000 1.015 53 N HN -0.074 nan 8.380 nan 0.000 0.436 54 N N -0.891 117.793 118.700 -0.026 0.000 2.092 54 N HA -0.015 4.725 4.740 -0.001 0.000 0.189 54 N C 0.614 176.125 175.510 0.002 0.000 1.040 54 N CA 1.277 54.319 53.050 -0.013 0.000 0.845 54 N CB 0.176 38.648 38.487 -0.025 0.000 1.017 54 N HN 0.389 nan 8.380 nan 0.000 0.426 55 G N -0.796 107.999 108.800 -0.008 0.000 2.159 55 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.170 55 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.170 55 G C 0.202 175.095 174.900 -0.012 0.000 1.007 55 G CA -0.224 44.879 45.100 0.005 0.000 0.672 55 G HN 0.577 nan 8.290 nan 0.000 0.507 56 G N 0.069 108.856 108.800 -0.022 0.000 2.554 56 G HA2 0.566 4.526 3.960 -0.001 0.000 0.238 56 G HA3 0.566 4.526 3.960 -0.001 0.000 0.238 56 G C 0.074 174.908 174.900 -0.111 0.000 1.259 56 G CA 0.614 45.707 45.100 -0.010 0.000 0.843 56 G HN 1.443 nan 8.290 nan 0.000 0.582 57 N N -1.071 117.523 118.700 -0.176 0.000 3.020 57 N HA 0.734 5.473 4.740 -0.001 0.000 0.248 57 N C -0.509 174.739 175.510 -0.438 0.000 1.480 57 N CA -0.624 52.115 53.050 -0.518 0.000 0.874 57 N CB 1.513 39.858 38.487 -0.236 0.000 1.433 57 N HN 0.860 nan 8.380 nan 0.000 0.530 58 G N -1.256 107.159 108.800 -0.643 0.000 2.673 58 G HA2 0.615 4.575 3.960 -0.001 0.000 0.292 58 G HA3 0.615 4.575 3.960 -0.001 0.000 0.292 58 G C -2.329 172.441 174.900 -0.217 0.000 1.450 58 G CA -0.559 44.495 45.100 -0.078 0.000 0.837 58 G HN 0.407 nan 8.290 nan 0.000 0.505 59 Y N -0.634 119.661 120.300 -0.008 0.000 2.571 59 Y HA 0.431 4.980 4.550 -0.001 0.000 0.341 59 Y C 0.140 176.090 175.900 0.084 0.000 1.076 59 Y CA -1.096 56.953 58.100 -0.085 0.000 1.029 59 Y CB 2.111 40.542 38.460 -0.048 0.000 1.308 59 Y HN 0.677 nan 8.280 nan 0.000 0.461 60 N N 1.249 120.080 118.700 0.218 0.000 2.529 60 N HA 0.064 4.803 4.740 -0.001 0.000 0.278 60 N C 0.715 176.478 175.510 0.422 0.000 1.146 60 N CA -0.236 53.051 53.050 0.396 0.000 0.980 60 N CB 0.530 39.257 38.487 0.400 0.000 1.124 60 N HN 0.854 nan 8.380 nan 0.000 0.458 61 H N 2.223 121.407 119.070 0.190 0.000 2.492 61 H HA -0.137 4.419 4.556 -0.001 0.000 0.296 61 H C 1.058 176.403 175.328 0.029 0.000 1.095 61 H CA 1.136 57.245 56.048 0.102 0.000 1.281 61 H CB 0.428 30.241 29.762 0.085 0.000 1.374 61 H HN 0.602 nan 8.280 nan 0.000 0.545 62 K N 0.351 120.828 120.400 0.127 0.000 2.155 62 K HA -0.062 4.258 4.320 -0.001 0.000 0.203 62 K C 0.720 177.052 176.600 -0.447 0.000 1.052 62 K CA 0.998 57.177 56.287 -0.181 0.000 0.948 62 K CB 0.188 32.524 32.500 -0.274 0.000 0.728 62 K HN 0.197 nan 8.250 nan 0.000 0.448 63 F N 1.007 121.015 119.950 0.097 0.000 2.661 63 F HA 0.261 4.787 4.527 -0.001 0.000 0.306 63 F C 1.649 177.475 175.800 0.043 0.000 1.094 63 F CA -0.560 57.483 58.000 0.072 0.000 1.254 63 F CB 0.226 39.274 39.000 0.080 0.000 1.040 63 F HN -0.168 nan 8.300 nan 0.000 0.562 64 K N 0.828 121.289 120.400 0.102 0.000 1.990 64 K HA -0.189 4.131 4.320 -0.001 0.000 0.225 64 K C 1.940 178.461 176.600 -0.132 0.000 1.053 64 K CA 1.833 58.097 56.287 -0.038 0.000 0.982 64 K CB -0.743 31.704 32.500 -0.089 0.000 0.734 64 K HN 0.368 nan 8.250 nan 0.000 0.448 65 G N -0.407 108.334 108.800 -0.098 0.000 3.448 65 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.261 65 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.261 65 G C 0.891 175.753 174.900 -0.063 0.000 1.173 65 G CA -0.076 44.960 45.100 -0.106 0.000 0.835 65 G HN 0.197 nan 8.290 nan 0.000 0.534 66 K N 0.262 120.654 120.400 -0.014 0.000 2.286 66 K HA 0.526 4.845 4.320 -0.001 0.000 0.203 66 K C 1.030 177.657 176.600 0.045 0.000 1.078 66 K CA 0.778 57.080 56.287 0.024 0.000 0.957 66 K CB 0.318 32.856 32.500 0.062 0.000 1.018 66 K HN 0.116 nan 8.250 nan 0.000 0.484 67 A N -0.120 122.765 122.820 0.108 0.000 2.337 67 A HA 0.695 5.015 4.320 -0.001 0.000 0.331 67 A C -1.015 176.623 177.584 0.090 0.000 1.137 67 A CA -0.547 51.535 52.037 0.076 0.000 0.807 67 A CB 1.521 20.584 19.000 0.106 0.000 1.250 67 A HN 0.171 nan 8.150 nan 0.000 0.468 68 T N 1.956 116.538 114.554 0.047 0.000 2.879 68 T HA 0.509 4.858 4.350 -0.001 0.000 0.290 68 T C -0.837 173.895 174.700 0.053 0.000 0.993 68 T CA -0.185 61.971 62.100 0.092 0.000 0.975 68 T CB 0.574 69.426 68.868 -0.027 0.000 0.981 68 T HN 0.460 nan 8.240 nan 0.000 0.439 69 L N 3.185 124.508 121.223 0.166 0.000 2.296 69 L HA 0.761 5.100 4.340 -0.001 0.000 0.286 69 L C 0.370 177.277 176.870 0.062 0.000 1.023 69 L CA -0.619 54.218 54.840 -0.006 0.000 0.812 69 L CB 1.701 43.656 42.059 -0.174 0.000 1.223 69 L HN 0.613 nan 8.230 nan 0.000 0.421 70 T N 2.592 117.205 114.554 0.100 0.000 2.894 70 T HA 0.707 5.056 4.350 -0.001 0.000 0.309 70 T C -0.967 173.898 174.700 0.274 0.000 1.208 70 T CA -0.513 61.683 62.100 0.160 0.000 1.016 70 T CB 1.839 70.785 68.868 0.130 0.000 1.192 70 T HN 0.363 nan 8.240 nan 0.000 0.491 71 V N 1.002 121.071 119.914 0.259 0.000 2.960 71 V HA 0.869 4.988 4.120 -0.001 0.000 0.315 71 V C -1.101 175.150 176.094 0.261 0.000 1.087 71 V CA -0.939 61.545 62.300 0.308 0.000 0.982 71 V CB 1.995 34.063 31.823 0.409 0.000 1.039 71 V HN 0.918 nan 8.190 nan 0.000 0.437 72 D N 1.101 121.597 120.400 0.161 0.000 2.420 72 D HA 0.390 5.029 4.640 -0.001 0.000 0.255 72 D C 0.682 176.932 176.300 -0.084 0.000 1.185 72 D CA -0.485 53.568 54.000 0.088 0.000 0.904 72 D CB 1.606 42.500 40.800 0.156 0.000 1.102 72 D HN 0.618 nan 8.370 nan 0.000 0.534 73 K N 0.791 121.200 120.400 0.016 0.000 2.211 73 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 73 K C 1.725 178.262 176.600 -0.106 0.000 1.050 73 K CA 1.129 57.402 56.287 -0.024 0.000 0.945 73 K CB 0.073 32.660 32.500 0.144 0.000 0.732 73 K HN 0.364 nan 8.250 nan 0.000 0.451 74 S N 0.831 116.492 115.700 -0.065 0.000 2.383 74 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 74 S C 1.860 176.397 174.600 -0.105 0.000 1.026 74 S CA 1.190 59.355 58.200 -0.058 0.000 0.981 74 S CB -0.015 63.170 63.200 -0.025 0.000 0.818 74 S HN 0.076 nan 8.310 nan 0.000 0.472 75 S N 0.520 116.129 115.700 -0.150 0.000 2.539 75 S HA 0.335 4.805 4.470 -0.001 0.000 0.221 75 S C 0.295 174.692 174.600 -0.338 0.000 0.987 75 S CA 0.062 58.156 58.200 -0.177 0.000 0.929 75 S CB 0.108 63.243 63.200 -0.108 0.000 0.832 75 S HN 0.447 nan 8.310 nan 0.000 0.492 76 S N 1.986 117.350 115.700 -0.559 0.000 3.631 76 S HA -0.129 4.341 4.470 -0.001 0.000 0.366 76 S C -0.100 173.770 174.600 -1.217 0.000 0.993 76 S CA 0.682 58.149 58.200 -1.221 0.000 1.167 76 S CB -1.902 60.845 63.200 -0.755 0.000 0.909 76 S HN 0.608 nan 8.310 nan 0.000 0.478 77 T N 1.047 115.096 114.554 -0.842 0.000 2.792 77 T HA 0.735 5.085 4.350 -0.001 0.000 0.280 77 T C 0.284 174.767 174.700 -0.360 0.000 0.990 77 T CA -0.033 61.756 62.100 -0.518 0.000 0.960 77 T CB 1.875 70.434 68.868 -0.514 0.000 0.939 77 T HN 0.594 nan 8.240 nan 0.000 0.439 78 A N 2.776 125.585 122.820 -0.019 0.000 2.271 78 A HA 0.849 5.168 4.320 -0.001 0.000 0.288 78 A C -1.300 176.245 177.584 -0.064 0.000 1.094 78 A CA -0.510 51.650 52.037 0.206 0.000 0.828 78 A CB 0.436 19.710 19.000 0.457 0.000 1.091 78 A HN 0.779 nan 8.150 nan 0.000 0.493 79 Y N -1.287 119.194 120.300 0.301 0.000 2.552 79 Y HA 0.571 5.121 4.550 -0.001 0.000 0.337 79 Y C -0.314 175.412 175.900 -0.291 0.000 1.094 79 Y CA -0.614 57.512 58.100 0.043 0.000 1.028 79 Y CB 2.280 40.733 38.460 -0.011 0.000 1.321 79 Y HN 0.706 nan 8.280 nan 0.000 0.456 80 M N 3.073 122.374 119.600 -0.498 0.000 2.151 80 M HA 0.398 4.878 4.480 -0.001 0.000 0.290 80 M C -2.005 174.010 176.300 -0.476 0.000 0.965 80 M CA -0.381 54.440 55.300 -0.800 0.000 0.930 80 M CB 1.174 32.714 32.600 -1.767 0.000 1.560 80 M HN 0.819 nan 8.290 nan 0.000 0.438 81 D N 3.910 124.132 120.400 -0.297 0.000 2.217 81 D HA 0.824 5.464 4.640 -0.001 0.000 0.248 81 D C -1.363 174.813 176.300 -0.206 0.000 1.008 81 D CA -0.046 53.821 54.000 -0.221 0.000 0.914 81 D CB 1.329 42.032 40.800 -0.163 0.000 1.182 81 D HN 0.619 nan 8.370 nan 0.000 0.451 82 L N 0.893 122.115 121.223 -0.002 0.000 2.775 82 L HA 0.547 4.886 4.340 -0.001 0.000 0.263 82 L C -0.793 176.089 176.870 0.021 0.000 1.017 82 L CA -0.877 53.972 54.840 0.015 0.000 0.891 82 L CB 2.195 44.264 42.059 0.015 0.000 1.482 82 L HN 0.591 nan 8.230 nan 0.000 0.410 83 T N -4.167 110.407 114.554 0.035 0.000 2.762 83 T HA 0.238 4.588 4.350 -0.001 0.000 0.301 83 T C 0.695 175.422 174.700 0.046 0.000 1.299 83 T CA -0.040 62.080 62.100 0.033 0.000 1.005 83 T CB 1.484 70.368 68.868 0.026 0.000 1.377 83 T HN 0.674 nan 8.240 nan 0.000 0.504 84 S N 0.067 115.791 115.700 0.041 0.000 2.387 84 S HA -0.202 4.268 4.470 -0.001 0.000 0.230 84 S C 1.576 176.208 174.600 0.053 0.000 1.035 84 S CA 1.683 59.910 58.200 0.046 0.000 1.014 84 S CB -0.859 62.362 63.200 0.036 0.000 0.836 84 S HN 0.778 nan 8.310 nan 0.000 0.466 85 E N 1.394 121.625 120.200 0.053 0.000 2.455 85 E HA -0.089 4.260 4.350 -0.001 0.000 0.202 85 E C 0.805 177.470 176.600 0.108 0.000 1.045 85 E CA 0.989 57.428 56.400 0.066 0.000 0.872 85 E CB -0.210 29.520 29.700 0.050 0.000 0.792 85 E HN 0.570 nan 8.360 nan 0.000 0.542 86 D N -1.012 119.461 120.400 0.121 0.000 2.354 86 D HA 0.041 4.680 4.640 -0.001 0.000 0.209 86 D C -0.136 176.301 176.300 0.228 0.000 1.015 86 D CA 0.236 54.353 54.000 0.196 0.000 0.867 86 D CB 0.223 41.119 40.800 0.159 0.000 0.933 86 D HN -0.090 nan 8.370 nan 0.000 0.520 87 S N 0.756 116.539 115.700 0.138 0.000 2.465 87 S HA 0.545 5.015 4.470 -0.001 0.000 0.280 87 S C 0.271 174.914 174.600 0.071 0.000 1.232 87 S CA -0.295 57.971 58.200 0.110 0.000 1.066 87 S CB 1.018 64.247 63.200 0.049 0.000 0.929 87 S HN 0.340 nan 8.310 nan 0.000 0.494 88 A N 3.312 126.172 122.820 0.066 0.000 2.457 88 A HA 0.660 4.980 4.320 -0.001 0.000 0.305 88 A C -1.488 176.014 177.584 -0.137 0.000 1.110 88 A CA -0.694 51.310 52.037 -0.055 0.000 0.616 88 A CB 0.518 19.430 19.000 -0.148 0.000 1.371 88 A HN 0.512 nan 8.150 nan 0.000 0.525 89 V N 0.396 120.152 119.914 -0.263 0.000 2.483 89 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 89 V C -1.381 174.347 176.094 -0.610 0.000 1.035 89 V CA -0.206 61.906 62.300 -0.314 0.000 0.896 89 V CB 1.124 32.774 31.823 -0.290 0.000 0.986 89 V HN 0.658 nan 8.190 nan 0.000 0.447 90 Y N 3.591 123.780 120.300 -0.185 0.000 2.328 90 Y HA 0.607 5.157 4.550 -0.001 0.000 0.336 90 Y C -0.606 175.258 175.900 -0.060 0.000 0.960 90 Y CA -0.661 57.425 58.100 -0.024 0.000 1.134 90 Y CB 1.440 40.014 38.460 0.190 0.000 1.166 90 Y HN 0.527 nan 8.280 nan 0.000 0.464 91 Y N 2.151 122.589 120.300 0.230 0.000 2.331 91 Y HA 0.467 5.017 4.550 -0.001 0.000 0.338 91 Y C 0.299 175.953 175.900 -0.410 0.000 0.992 91 Y CA -1.621 56.496 58.100 0.028 0.000 1.121 91 Y CB 0.969 39.539 38.460 0.182 0.000 1.184 91 Y HN 0.691 nan 8.280 nan 0.000 0.469 92 c N 0.752 119.013 118.600 -0.564 0.000 2.401 92 c HA 0.969 5.538 4.570 -0.001 0.000 0.365 92 c C 0.683 174.500 174.090 -0.456 0.000 1.250 92 c CA -0.642 55.046 56.329 -1.067 0.000 2.131 92 c CB 0.206 41.972 42.510 -1.239 0.000 2.445 92 c HN 1.084 nan 8.230 nan 0.000 0.550 93 G N 2.838 111.419 108.800 -0.366 0.000 2.723 93 G HA2 0.563 4.523 3.960 -0.001 0.000 0.295 93 G HA3 0.563 4.523 3.960 -0.001 0.000 0.295 93 G C -0.793 174.240 174.900 0.222 0.000 1.464 93 G CA -0.796 44.181 45.100 -0.205 0.000 1.012 93 G HN 1.150 nan 8.290 nan 0.000 0.522 94 R N 1.321 121.929 120.500 0.180 0.000 2.491 94 R HA 0.541 4.881 4.340 -0.001 0.000 0.283 94 R C -0.011 176.368 176.300 0.132 0.000 1.072 94 R CA 0.167 56.339 56.100 0.120 0.000 1.048 94 R CB 0.707 30.925 30.300 -0.136 0.000 0.983 94 R HN 0.591 nan 8.270 nan 0.000 0.450 95 S N 2.175 117.920 115.700 0.075 0.000 2.564 95 S HA 0.357 4.827 4.470 -0.001 0.000 0.274 95 S C -0.748 173.860 174.600 0.013 0.000 1.124 95 S CA -0.780 57.337 58.200 -0.138 0.000 0.869 95 S CB 2.197 64.978 63.200 -0.699 0.000 1.105 95 S HN 0.657 nan 8.310 nan 0.000 0.472 96 T N 1.481 115.983 114.554 -0.086 0.000 2.937 96 T HA 0.335 4.684 4.350 -0.001 0.000 0.283 96 T C 0.967 175.441 174.700 -0.377 0.000 1.012 96 T CA -0.640 61.434 62.100 -0.045 0.000 0.997 96 T CB 0.653 69.561 68.868 0.067 0.000 1.136 96 T HN 0.819 nan 8.240 nan 0.000 0.551 97 W N 1.553 122.607 121.300 -0.410 0.000 2.296 97 W HA -0.195 4.464 4.660 -0.000 0.000 0.296 97 W C 0.778 177.040 176.519 -0.428 0.000 1.220 97 W CA 1.885 58.928 57.345 -0.503 0.000 1.223 97 W CB 0.079 29.404 29.460 -0.225 0.000 1.139 97 W HN 0.711 nan 8.180 nan 0.000 0.534 98 D N -0.980 119.116 120.400 -0.508 0.000 2.338 98 D HA 0.012 4.651 4.640 -0.001 0.000 0.224 98 D C 0.189 176.205 176.300 -0.473 0.000 0.967 98 D CA 0.963 54.643 54.000 -0.533 0.000 0.896 98 D CB 0.457 41.117 40.800 -0.232 0.000 1.028 98 D HN 0.106 nan 8.370 nan 0.000 0.493 99 D N -0.919 119.257 120.400 -0.373 0.000 2.643 99 D HA 0.192 4.832 4.640 -0.001 0.000 0.283 99 D C -0.952 175.185 176.300 -0.272 0.000 1.242 99 D CA -0.558 53.255 54.000 -0.312 0.000 0.863 99 D CB 1.479 42.180 40.800 -0.166 0.000 1.382 99 D HN -0.204 nan 8.370 nan 0.000 0.444 100 F N 1.215 121.014 119.950 -0.252 0.000 2.399 100 F HA 0.103 4.630 4.527 -0.000 0.000 0.342 100 F C 1.580 177.249 175.800 -0.218 0.000 1.106 100 F CA 0.261 58.135 58.000 -0.210 0.000 1.196 100 F CB 0.885 39.827 39.000 -0.096 0.000 1.163 100 F HN 0.196 nan 8.300 nan 0.000 0.547 101 D N 0.905 121.271 120.400 -0.056 0.000 2.735 101 D HA 0.062 4.702 4.640 -0.001 0.000 0.267 101 D C -0.863 175.083 176.300 -0.590 0.000 1.081 101 D CA 1.293 55.002 54.000 -0.484 0.000 0.980 101 D CB 0.241 40.676 40.800 -0.607 0.000 1.129 101 D HN 0.293 nan 8.370 nan 0.000 0.459 102 Y N -1.605 118.737 120.300 0.070 0.000 2.534 102 Y HA 0.395 4.945 4.550 -0.001 0.000 0.345 102 Y C -0.596 175.438 175.900 0.223 0.000 1.031 102 Y CA -1.339 56.816 58.100 0.092 0.000 1.022 102 Y CB 0.896 39.356 38.460 -0.001 0.000 1.292 102 Y HN -0.146 nan 8.280 nan 0.000 0.459 103 W N 0.402 121.688 121.300 -0.023 0.000 2.767 103 W HA 0.764 5.423 4.660 -0.000 0.000 0.375 103 W C 0.530 177.037 176.519 -0.021 0.000 1.461 103 W CA -1.216 56.065 57.345 -0.106 0.000 1.415 103 W CB 0.453 29.746 29.460 -0.278 0.000 1.581 103 W HN 0.656 nan 8.180 nan 0.000 0.672 104 G N -0.035 108.941 108.800 0.294 0.000 2.613 104 G HA2 0.325 4.285 3.960 -0.001 0.000 0.303 104 G HA3 0.325 4.285 3.960 -0.001 0.000 0.303 104 G C 0.375 175.449 174.900 0.290 0.000 1.312 104 G CA -0.406 44.823 45.100 0.216 0.000 1.036 104 G HN 0.371 nan 8.290 nan 0.000 0.513 105 Q N -0.516 119.414 119.800 0.217 0.000 2.369 105 Q HA 0.234 4.574 4.340 -0.001 0.000 0.206 105 Q C 0.939 177.137 176.000 0.330 0.000 0.963 105 Q CA 1.022 56.960 55.803 0.225 0.000 0.894 105 Q CB -0.510 28.302 28.738 0.124 0.000 0.965 105 Q HN 1.836 nan 8.270 nan 0.000 0.475 106 G N -0.356 108.615 108.800 0.284 0.000 2.555 106 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.686 106 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.686 106 G C -1.045 173.876 174.900 0.035 0.000 1.275 106 G CA -0.373 44.724 45.100 -0.005 0.000 0.871 106 G HN 0.229 nan 8.290 nan 0.000 0.603 107 T N 0.852 115.413 114.554 0.011 0.000 2.912 107 T HA 0.759 5.108 4.350 -0.001 0.000 0.299 107 T C -0.146 174.605 174.700 0.084 0.000 1.052 107 T CA -0.031 62.130 62.100 0.103 0.000 0.996 107 T CB 1.891 70.881 68.868 0.203 0.000 1.070 107 T HN 0.881 nan 8.240 nan 0.000 0.465 108 T N 3.752 118.354 114.554 0.081 0.000 2.823 108 T HA 0.632 4.981 4.350 -0.001 0.000 0.279 108 T C -1.057 173.706 174.700 0.105 0.000 0.998 108 T CA -0.773 61.373 62.100 0.078 0.000 0.994 108 T CB 1.050 69.948 68.868 0.049 0.000 0.960 108 T HN 0.251 nan 8.240 nan 0.000 0.448 109 L N 3.643 124.947 121.223 0.135 0.000 2.381 109 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 109 L C -0.771 176.151 176.870 0.086 0.000 0.988 109 L CA -0.500 54.414 54.840 0.123 0.000 0.824 109 L CB 1.793 43.970 42.059 0.197 0.000 1.263 109 L HN 0.768 nan 8.230 nan 0.000 0.410 110 T N 3.401 117.983 114.554 0.047 0.000 2.842 110 T HA 0.437 4.786 4.350 -0.001 0.000 0.308 110 T C -0.095 174.639 174.700 0.056 0.000 1.041 110 T CA -0.462 61.654 62.100 0.028 0.000 0.964 110 T CB 1.563 70.400 68.868 -0.052 0.000 0.972 110 T HN 0.274 nan 8.240 nan 0.000 0.460 111 V N 4.247 124.205 119.914 0.074 0.000 2.348 111 V HA 0.658 4.778 4.120 -0.001 0.000 0.270 111 V C 0.219 176.376 176.094 0.105 0.000 1.037 111 V CA -0.470 61.877 62.300 0.077 0.000 0.872 111 V CB 0.243 32.105 31.823 0.065 0.000 1.002 111 V HN 1.104 nan 8.190 nan 0.000 0.464 112 S N 2.254 118.034 115.700 0.134 0.000 2.537 112 S HA 0.422 4.892 4.470 -0.001 0.000 0.270 112 S C 0.356 175.027 174.600 0.119 0.000 1.142 112 S CA -0.424 57.878 58.200 0.170 0.000 0.870 112 S CB 1.922 65.348 63.200 0.377 0.000 1.112 112 S HN 0.354 nan 8.310 nan 0.000 0.466 113 S N 1.152 116.886 115.700 0.057 0.000 2.395 113 S HA 0.280 4.750 4.470 -0.001 0.000 0.225 113 S C 1.318 175.898 174.600 -0.033 0.000 1.027 113 S CA 0.554 58.761 58.200 0.012 0.000 0.965 113 S CB -0.609 62.586 63.200 -0.010 0.000 0.812 113 S HN 1.223 nan 8.310 nan 0.000 0.482 114 A N 1.986 124.742 122.820 -0.106 0.000 2.583 114 A HA 0.174 4.494 4.320 -0.001 0.000 0.231 114 A C 0.373 177.798 177.584 -0.265 0.000 1.065 114 A CA 0.447 52.287 52.037 -0.329 0.000 0.760 114 A CB 0.066 18.625 19.000 -0.735 0.000 1.001 114 A HN 0.352 nan 8.150 nan 0.000 0.509 115 K N -0.200 120.038 120.400 -0.270 0.000 2.123 115 K HA 0.413 4.732 4.320 -0.001 0.000 0.248 115 K C 0.395 177.040 176.600 0.074 0.000 0.969 115 K CA -0.103 56.152 56.287 -0.053 0.000 0.882 115 K CB 1.222 33.705 32.500 -0.028 0.000 1.080 115 K HN 0.796 nan 8.250 nan 0.000 0.441 116 T N 0.446 115.141 114.554 0.236 0.000 2.761 116 T HA 0.027 4.377 4.350 -0.001 0.000 0.287 116 T C -0.034 174.829 174.700 0.271 0.000 0.931 116 T CA -0.367 61.944 62.100 0.353 0.000 1.164 116 T CB -0.408 68.571 68.868 0.184 0.000 0.876 116 T HN 0.586 nan 8.240 nan 0.000 0.534 117 T N 4.729 119.499 114.554 0.360 0.000 2.758 117 T HA 0.580 4.930 4.350 -0.001 0.000 0.285 117 T C -2.429 172.478 174.700 0.346 0.000 0.981 117 T CA -1.987 60.262 62.100 0.248 0.000 0.965 117 T CB 1.424 70.382 68.868 0.150 0.000 0.927 117 T HN 0.525 nan 8.240 nan 0.000 0.448 118 P HA 0.343 nan 4.420 nan 0.000 0.275 118 P C -2.501 174.842 177.300 0.072 0.000 1.266 118 P CA -1.325 61.925 63.100 0.250 0.000 0.793 118 P CB 0.183 31.993 31.700 0.183 0.000 1.074 119 P HA 0.210 nan 4.420 nan 0.000 0.317 119 P C -0.714 176.528 177.300 -0.097 0.000 1.307 119 P CA -0.482 62.563 63.100 -0.092 0.000 0.749 119 P CB 0.715 32.253 31.700 -0.270 0.000 1.377 120 S N -0.652 114.933 115.700 -0.193 0.000 2.673 120 S HA 0.345 4.814 4.470 -0.001 0.000 0.256 120 S C -1.039 173.234 174.600 -0.546 0.000 1.141 120 S CA -0.521 57.510 58.200 -0.281 0.000 1.109 120 S CB -0.203 62.840 63.200 -0.262 0.000 1.101 120 S HN 0.123 nan 8.310 nan 0.000 0.471 121 V N 6.283 125.999 119.914 -0.330 0.000 2.406 121 V HA 0.414 4.534 4.120 -0.001 0.000 0.272 121 V C -1.018 175.046 176.094 -0.049 0.000 1.043 121 V CA -0.354 61.787 62.300 -0.265 0.000 0.915 121 V CB 0.323 32.056 31.823 -0.151 0.000 0.988 121 V HN 0.736 nan 8.190 nan 0.000 0.466 122 Y N 6.138 126.442 120.300 0.005 0.000 2.342 122 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 122 Y C -2.280 173.642 175.900 0.038 0.000 0.965 122 Y CA -4.069 54.044 58.100 0.022 0.000 1.159 122 Y CB 1.101 39.579 38.460 0.030 0.000 1.157 122 Y HN 0.483 nan 8.280 nan 0.000 0.486 123 P HA 0.195 nan 4.420 nan 0.000 0.276 123 P C -0.678 176.712 177.300 0.149 0.000 1.264 123 P CA -0.056 63.141 63.100 0.162 0.000 0.769 123 P CB 0.504 32.280 31.700 0.127 0.000 0.840 124 L N 2.942 124.265 121.223 0.167 0.000 2.278 124 L HA 0.598 4.937 4.340 -0.001 0.000 0.287 124 L C 0.817 177.752 176.870 0.109 0.000 1.072 124 L CA -0.431 54.484 54.840 0.124 0.000 0.819 124 L CB 0.723 42.860 42.059 0.130 0.000 1.176 124 L HN 0.346 nan 8.230 nan 0.000 0.435 125 A N 5.098 127.961 122.820 0.072 0.000 2.288 125 A HA 0.898 5.217 4.320 -0.001 0.000 0.328 125 A C -2.453 175.150 177.584 0.033 0.000 1.123 125 A CA -1.564 50.508 52.037 0.057 0.000 0.861 125 A CB 0.392 19.422 19.000 0.050 0.000 1.272 125 A HN 0.521 nan 8.150 nan 0.000 0.490 126 P HA 0.384 nan 4.420 nan 0.000 0.271 126 P C 0.171 177.476 177.300 0.007 0.000 1.226 126 P CA 0.274 63.379 63.100 0.009 0.000 0.765 126 P CB 0.802 32.503 31.700 0.001 0.000 0.835 127 G N 1.299 110.101 108.800 0.004 0.000 2.552 127 G HA2 0.398 4.358 3.960 -0.001 0.000 0.318 127 G HA3 0.398 4.358 3.960 -0.001 0.000 0.318 127 G C -0.687 174.212 174.900 -0.002 0.000 1.240 127 G CA -0.669 44.432 45.100 0.001 0.000 1.002 127 G HN 0.406 nan 8.290 nan 0.000 0.493 128 S N -0.335 115.363 115.700 -0.003 0.000 2.455 128 S HA 0.560 5.030 4.470 -0.001 0.000 0.278 128 S C 0.167 174.763 174.600 -0.006 0.000 1.216 128 S CA 0.051 58.248 58.200 -0.004 0.000 1.055 128 S CB 0.788 63.986 63.200 -0.004 0.000 0.939 128 S HN 1.154 nan 8.310 nan 0.000 0.494 129 A N 2.211 125.027 122.820 -0.007 0.000 2.513 129 A HA 0.763 5.082 4.320 -0.001 0.000 0.296 129 A C 0.453 178.033 177.584 -0.007 0.000 1.052 129 A CA -0.315 51.717 52.037 -0.008 0.000 0.714 129 A CB 0.653 19.647 19.000 -0.010 0.000 1.279 129 A HN 0.773 nan 8.150 nan 0.000 0.397 130 A N 1.385 124.201 122.820 -0.007 0.000 1.819 130 A HA 0.115 4.435 4.320 -0.001 0.000 0.215 130 A C 0.870 178.450 177.584 -0.006 0.000 1.226 130 A CA 1.123 53.156 52.037 -0.006 0.000 0.608 130 A CB -0.266 18.731 19.000 -0.005 0.000 0.877 130 A HN 0.692 nan 8.150 nan 0.000 0.452 131 Q N 1.723 121.519 119.800 -0.007 0.000 2.509 131 Q HA 0.241 4.581 4.340 -0.001 0.000 0.236 131 Q C -0.813 175.182 176.000 -0.009 0.000 1.073 131 Q CA -0.129 55.669 55.803 -0.007 0.000 0.867 131 Q CB 0.476 29.210 28.738 -0.006 0.000 1.181 131 Q HN 0.643 nan 8.270 nan 0.000 0.526 132 T N 0.138 114.686 114.554 -0.011 0.000 2.905 132 T HA 0.041 4.391 4.350 -0.001 0.000 0.299 132 T C 0.885 175.577 174.700 -0.013 0.000 1.024 132 T CA -0.385 61.708 62.100 -0.013 0.000 1.151 132 T CB 0.648 69.507 68.868 -0.016 0.000 0.987 132 T HN 0.372 nan 8.240 nan 0.000 0.535 137 M N 1.698 121.286 119.600 -0.020 0.000 2.727 137 M HA 0.738 5.218 4.480 -0.001 0.000 0.300 137 M C -1.193 175.089 176.300 -0.030 0.000 1.246 137 M CA -0.639 54.645 55.300 -0.027 0.000 0.835 137 M CB 2.059 34.643 32.600 -0.028 0.000 1.755 137 M HN 0.082 nan 8.290 nan 0.000 0.473 138 V N 0.131 120.021 119.914 -0.041 0.000 2.686 138 V HA 0.477 4.597 4.120 -0.001 0.000 0.306 138 V C -0.504 175.550 176.094 -0.067 0.000 1.065 138 V CA -0.712 61.562 62.300 -0.044 0.000 0.894 138 V CB 1.920 33.719 31.823 -0.038 0.000 1.004 138 V HN 0.875 nan 8.190 nan 0.000 0.424 139 T N 6.462 120.981 114.554 -0.059 0.000 2.770 139 T HA 0.604 4.953 4.350 -0.001 0.000 0.297 139 T C -0.475 174.188 174.700 -0.062 0.000 0.997 139 T CA -0.354 61.703 62.100 -0.072 0.000 0.949 139 T CB 0.480 69.317 68.868 -0.051 0.000 0.941 139 T HN 0.267 nan 8.240 nan 0.000 0.457 140 L N 2.724 123.880 121.223 -0.112 0.000 2.334 140 L HA 0.810 5.149 4.340 -0.001 0.000 0.272 140 L C 0.811 177.689 176.870 0.014 0.000 1.020 140 L CA -0.579 54.227 54.840 -0.056 0.000 0.812 140 L CB 1.169 43.165 42.059 -0.106 0.000 1.264 140 L HN 0.720 nan 8.230 nan 0.000 0.439 141 G N -0.168 108.728 108.800 0.160 0.000 2.482 141 G HA2 0.511 4.471 3.960 -0.001 0.000 0.317 141 G HA3 0.511 4.471 3.960 -0.001 0.000 0.317 141 G C -1.461 173.670 174.900 0.385 0.000 1.241 141 G CA -0.320 44.944 45.100 0.273 0.000 0.967 141 G HN 0.649 nan 8.290 nan 0.000 0.482 142 c N 3.291 122.137 118.600 0.409 0.000 2.344 142 c HA 0.682 5.252 4.570 -0.001 0.000 0.326 142 c C -0.545 173.631 174.090 0.144 0.000 1.201 142 c CA -0.841 55.622 56.329 0.223 0.000 1.410 142 c CB -0.287 42.237 42.510 0.024 0.000 2.070 142 c HN 0.703 nan 8.230 nan 0.000 0.445 143 L N 7.272 128.567 121.223 0.121 0.000 2.262 143 L HA 0.582 4.922 4.340 -0.001 0.000 0.288 143 L C -0.360 176.484 176.870 -0.044 0.000 1.035 143 L CA 0.129 55.021 54.840 0.086 0.000 0.820 143 L CB 1.424 43.575 42.059 0.153 0.000 1.204 143 L HN 0.545 nan 8.230 nan 0.000 0.424 144 V N 5.724 125.597 119.914 -0.069 0.000 2.299 144 V HA 0.266 4.386 4.120 -0.001 0.000 0.255 144 V C 0.364 176.428 176.094 -0.050 0.000 1.100 144 V CA -0.495 61.703 62.300 -0.169 0.000 0.938 144 V CB 0.113 31.776 31.823 -0.267 0.000 1.139 144 V HN 0.663 nan 8.190 nan 0.000 0.490 145 K N 3.484 123.806 120.400 -0.130 0.000 2.183 145 K HA 0.574 4.894 4.320 -0.001 0.000 0.274 145 K C 0.704 177.349 176.600 0.075 0.000 1.009 145 K CA 0.176 56.462 56.287 -0.003 0.000 0.888 145 K CB 1.161 33.627 32.500 -0.057 0.000 1.078 145 K HN 0.884 nan 8.250 nan 0.000 0.459 146 G N 4.214 113.103 108.800 0.149 0.000 2.392 146 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 146 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 146 G C -0.984 174.002 174.900 0.145 0.000 0.920 146 G CA 0.782 45.937 45.100 0.092 0.000 1.316 146 G HN 0.663 nan 8.290 nan 0.000 0.416 147 Y N -0.194 120.139 120.300 0.056 0.000 2.609 147 Y HA 0.883 5.433 4.550 -0.001 0.000 0.342 147 Y C -0.858 175.191 175.900 0.248 0.000 1.058 147 Y CA -3.328 54.806 58.100 0.057 0.000 1.055 147 Y CB 1.437 39.799 38.460 -0.162 0.000 1.292 147 Y HN 0.900 nan 8.280 nan 0.000 0.476 148 F N 3.488 123.536 119.950 0.163 0.000 2.635 148 F HA 0.706 5.233 4.527 -0.001 0.000 0.314 148 F C -3.187 172.874 175.800 0.436 0.000 1.119 148 F CA -2.234 55.874 58.000 0.180 0.000 1.000 148 F CB 2.362 41.337 39.000 -0.042 0.000 1.278 148 F HN 0.463 nan 8.300 nan 0.000 0.446 149 P HA 0.177 nan 4.420 nan 0.000 0.282 149 P C -0.044 177.393 177.300 0.227 0.000 1.287 149 P CA 0.015 62.853 63.100 -0.436 0.000 0.792 149 P CB 1.061 32.449 31.700 -0.519 0.000 1.163 150 E N -0.684 119.580 120.200 0.107 0.000 2.333 150 E HA -0.064 4.286 4.350 -0.001 0.000 0.198 150 E C -1.256 175.389 176.600 0.075 0.000 1.007 150 E CA 0.444 56.805 56.400 -0.064 0.000 0.845 150 E CB -1.275 28.235 29.700 -0.316 0.000 0.766 150 E HN 0.412 nan 8.360 nan 0.000 0.507 151 P HA 0.119 nan 4.420 nan 0.000 0.297 151 P C -1.509 175.881 177.300 0.151 0.000 1.342 151 P CA -0.067 63.086 63.100 0.089 0.000 0.801 151 P CB 1.672 33.402 31.700 0.049 0.000 0.920 152 V N 3.934 123.884 119.914 0.059 0.000 2.668 152 V HA 0.644 4.763 4.120 -0.001 0.000 0.304 152 V C -1.035 175.010 176.094 -0.081 0.000 1.071 152 V CA -0.300 61.972 62.300 -0.047 0.000 0.894 152 V CB 2.277 33.869 31.823 -0.385 0.000 1.008 152 V HN 0.652 nan 8.190 nan 0.000 0.425 153 T N 5.822 120.333 114.554 -0.073 0.000 2.841 153 T HA 0.741 5.091 4.350 -0.001 0.000 0.285 153 T C -0.527 174.110 174.700 -0.105 0.000 0.991 153 T CA -0.615 61.441 62.100 -0.074 0.000 0.966 153 T CB 1.383 70.226 68.868 -0.043 0.000 0.962 153 T HN 1.040 nan 8.240 nan 0.000 0.438 163 S N 0.331 116.062 115.700 0.052 0.000 3.378 163 S HA -0.195 4.275 4.470 -0.001 0.000 0.365 163 S C 1.311 175.934 174.600 0.038 0.000 0.951 163 S CA 1.244 59.460 58.200 0.026 0.000 1.274 163 S CB -1.514 61.694 63.200 0.013 0.000 0.915 163 S HN 0.976 nan 8.310 nan 0.000 0.513 164 G N -0.968 107.868 108.800 0.060 0.000 2.136 164 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.242 164 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.242 164 G C 0.741 175.669 174.900 0.047 0.000 0.989 164 G CA 0.608 45.738 45.100 0.051 0.000 0.682 164 G HN 0.725 nan 8.290 nan 0.000 0.522 165 S N -0.513 115.224 115.700 0.061 0.000 2.288 165 S HA 0.290 4.759 4.470 -0.001 0.000 0.198 165 S C 0.957 175.584 174.600 0.046 0.000 1.021 165 S CA 0.535 58.762 58.200 0.045 0.000 0.973 165 S CB -0.108 63.121 63.200 0.048 0.000 0.946 165 S HN 0.355 nan 8.310 nan 0.000 0.470 166 L N 2.390 123.651 121.223 0.063 0.000 2.638 166 L HA 0.155 4.494 4.340 -0.001 0.000 0.273 166 L C 0.899 177.804 176.870 0.058 0.000 1.147 166 L CA 0.571 55.434 54.840 0.038 0.000 0.941 166 L CB 0.039 42.109 42.059 0.017 0.000 1.251 166 L HN 0.141 nan 8.230 nan 0.000 0.479 167 S N -0.180 115.533 115.700 0.021 0.000 2.701 167 S HA 0.294 4.764 4.470 -0.001 0.000 0.242 167 S C 0.593 175.179 174.600 -0.023 0.000 1.025 167 S CA -0.123 58.089 58.200 0.020 0.000 1.016 167 S CB 0.324 63.532 63.200 0.013 0.000 0.977 167 S HN 0.641 nan 8.310 nan 0.000 0.546 168 S N 0.046 115.721 115.700 -0.042 0.000 2.726 168 S HA 0.838 5.307 4.470 -0.001 0.000 0.308 168 S C 0.231 174.780 174.600 -0.084 0.000 1.115 168 S CA 0.070 58.229 58.200 -0.069 0.000 0.965 168 S CB 1.409 64.577 63.200 -0.053 0.000 1.145 168 S HN 0.785 nan 8.310 nan 0.000 0.532 172 H N 2.474 121.473 119.070 -0.118 0.000 2.800 172 H HA 0.788 5.344 4.556 -0.000 0.000 0.322 172 H C -0.261 174.797 175.328 -0.449 0.000 0.979 172 H CA -0.143 55.704 56.048 -0.335 0.000 1.277 172 H CB 2.081 31.620 29.762 -0.371 0.000 1.484 172 H HN 0.842 nan 8.280 nan 0.000 0.512 173 T N 4.708 119.066 114.554 -0.326 0.000 2.821 173 T HA 0.286 4.635 4.350 -0.001 0.000 0.307 173 T C -0.020 174.518 174.700 -0.270 0.000 1.034 173 T CA -0.696 61.305 62.100 -0.165 0.000 0.953 173 T CB -0.254 68.600 68.868 -0.023 0.000 0.968 173 T HN 0.222 nan 8.240 nan 0.000 0.462 174 F N 3.157 123.161 119.950 0.090 0.000 2.496 174 F HA 0.338 4.865 4.527 -0.001 0.000 0.344 174 F C -1.666 174.164 175.800 0.050 0.000 1.155 174 F CA -2.244 55.798 58.000 0.069 0.000 1.302 174 F CB -0.377 38.667 39.000 0.073 0.000 1.159 174 F HN 0.308 nan 8.300 nan 0.000 0.595 175 P HA 0.185 nan 4.420 nan 0.000 0.269 175 P C -1.080 176.294 177.300 0.123 0.000 1.209 175 P CA -0.286 62.877 63.100 0.104 0.000 0.776 175 P CB 0.603 32.348 31.700 0.074 0.000 0.876 176 A N 2.959 125.823 122.820 0.073 0.000 2.362 176 A HA 0.400 4.720 4.320 -0.001 0.000 0.276 176 A C -0.189 177.442 177.584 0.078 0.000 1.153 176 A CA -0.196 51.893 52.037 0.087 0.000 0.813 176 A CB -0.138 18.876 19.000 0.024 0.000 1.081 176 A HN 0.371 nan 8.150 nan 0.000 0.507 177 V N 3.747 123.748 119.914 0.145 0.000 2.483 177 V HA 0.198 4.318 4.120 -0.001 0.000 0.295 177 V C 0.081 176.313 176.094 0.230 0.000 1.035 177 V CA -0.761 61.636 62.300 0.163 0.000 0.896 177 V CB 1.483 33.377 31.823 0.119 0.000 0.986 177 V HN 0.775 nan 8.190 nan 0.000 0.447 178 L N 4.671 126.045 121.223 0.251 0.000 2.617 178 L HA 0.169 4.509 4.340 -0.001 0.000 0.282 178 L C 0.499 177.407 176.870 0.064 0.000 1.174 178 L CA 0.848 55.789 54.840 0.168 0.000 1.016 178 L CB -0.352 41.796 42.059 0.147 0.000 1.337 178 L HN 0.770 nan 8.230 nan 0.000 0.460 179 Q N 3.447 123.269 119.800 0.037 0.000 2.421 179 Q HA 0.299 4.639 4.340 -0.001 0.000 0.242 179 Q C 0.161 176.153 176.000 -0.014 0.000 1.024 179 Q CA -0.173 55.643 55.803 0.023 0.000 0.891 179 Q CB 0.475 29.238 28.738 0.041 0.000 1.222 179 Q HN 0.846 nan 8.270 nan 0.000 0.483 184 L N 0.107 121.204 121.223 -0.211 0.000 2.710 184 L HA 0.499 4.839 4.340 -0.001 0.000 0.260 184 L C -1.316 175.382 176.870 -0.286 0.000 0.993 184 L CA -1.177 53.513 54.840 -0.250 0.000 0.877 184 L CB 1.558 43.551 42.059 -0.109 0.000 1.461 184 L HN -0.105 nan 8.230 nan 0.000 0.413 185 Y N -0.068 120.007 120.300 -0.376 0.000 2.376 185 Y HA 0.643 5.192 4.550 -0.001 0.000 0.325 185 Y C 0.382 176.092 175.900 -0.316 0.000 1.199 185 Y CA -0.607 57.161 58.100 -0.553 0.000 1.206 185 Y CB 1.950 39.712 38.460 -1.163 0.000 1.229 185 Y HN 0.317 nan 8.280 nan 0.000 0.480 186 T N 3.848 118.522 114.554 0.200 0.000 2.952 186 T HA 0.642 4.992 4.350 -0.001 0.000 0.305 186 T C -1.575 173.311 174.700 0.311 0.000 1.064 186 T CA -0.649 61.632 62.100 0.302 0.000 1.008 186 T CB 1.099 70.066 68.868 0.165 0.000 1.078 186 T HN 0.610 nan 8.240 nan 0.000 0.459 187 L N 2.394 123.790 121.223 0.288 0.000 2.479 187 L HA 0.934 5.274 4.340 -0.001 0.000 0.255 187 L C -1.271 175.690 176.870 0.152 0.000 1.026 187 L CA -0.475 54.489 54.840 0.208 0.000 0.842 187 L CB 2.161 44.329 42.059 0.181 0.000 1.444 187 L HN 0.794 nan 8.230 nan 0.000 0.409 188 S N 0.791 116.614 115.700 0.206 0.000 2.579 188 S HA 0.776 5.246 4.470 -0.001 0.000 0.272 188 S C -1.098 173.731 174.600 0.383 0.000 1.141 188 S CA -0.719 57.620 58.200 0.231 0.000 0.843 188 S CB 1.716 65.023 63.200 0.177 0.000 1.122 188 S HN 0.693 nan 8.310 nan 0.000 0.468 189 S N 0.725 116.657 115.700 0.387 0.000 2.547 189 S HA 0.740 5.210 4.470 -0.001 0.000 0.281 189 S C -1.114 173.789 174.600 0.504 0.000 1.118 189 S CA -0.530 57.944 58.200 0.456 0.000 0.947 189 S CB 1.416 64.867 63.200 0.419 0.000 1.053 189 S HN 1.283 nan 8.310 nan 0.000 0.482 190 S N 3.116 119.080 115.700 0.441 0.000 2.601 190 S HA 0.585 5.055 4.470 -0.001 0.000 0.312 190 S C -0.443 174.197 174.600 0.066 0.000 1.107 190 S CA -0.640 57.718 58.200 0.263 0.000 1.129 190 S CB 1.008 64.381 63.200 0.289 0.000 0.982 190 S HN 0.588 nan 8.310 nan 0.000 0.469 191 V N 3.831 123.573 119.914 -0.287 0.000 2.567 191 V HA 0.615 4.734 4.120 -0.001 0.000 0.289 191 V C -0.165 175.729 176.094 -0.334 0.000 1.049 191 V CA 0.200 62.162 62.300 -0.562 0.000 0.969 191 V CB 1.738 32.621 31.823 -1.566 0.000 0.995 191 V HN 1.053 nan 8.190 nan 0.000 0.471 192 T N 5.945 120.378 114.554 -0.203 0.000 2.841 192 T HA 0.714 5.064 4.350 -0.001 0.000 0.283 192 T C -0.637 173.989 174.700 -0.123 0.000 1.000 192 T CA -0.323 61.702 62.100 -0.124 0.000 0.977 192 T CB 1.498 70.343 68.868 -0.039 0.000 0.979 192 T HN 0.955 nan 8.240 nan 0.000 0.446 193 V N -0.213 119.639 119.914 -0.103 0.000 3.206 193 V HA 0.752 4.871 4.120 -0.001 0.000 0.305 193 V C 0.041 176.104 176.094 -0.050 0.000 1.257 193 V CA -1.239 61.014 62.300 -0.078 0.000 1.057 193 V CB 1.279 33.047 31.823 -0.091 0.000 1.075 193 V HN 0.813 nan 8.190 nan 0.000 0.443 194 T N 1.586 116.118 114.554 -0.037 0.000 2.791 194 T HA 0.193 4.542 4.350 -0.001 0.000 0.323 194 T C 1.577 176.263 174.700 -0.024 0.000 1.082 194 T CA 0.404 62.489 62.100 -0.026 0.000 1.084 194 T CB 0.671 69.528 68.868 -0.019 0.000 0.992 194 T HN 1.254 nan 8.240 nan 0.000 0.547 195 S N 1.293 116.983 115.700 -0.018 0.000 2.343 195 S HA -0.070 4.400 4.470 -0.001 0.000 0.219 195 S C 1.529 176.122 174.600 -0.011 0.000 1.033 195 S CA 0.577 58.768 58.200 -0.014 0.000 1.014 195 S CB -0.459 62.734 63.200 -0.011 0.000 0.915 195 S HN 0.565 nan 8.310 nan 0.000 0.435 199 R N 1.457 121.954 120.500 -0.004 0.000 2.407 199 R HA 0.505 4.845 4.340 -0.001 0.000 0.303 199 R C -2.324 173.978 176.300 0.004 0.000 0.981 199 R CA -1.564 54.539 56.100 0.005 0.000 0.905 199 R CB 1.104 31.407 30.300 0.005 0.000 1.099 199 R HN 0.116 nan 8.270 nan 0.000 0.459 203 E N 1.302 121.514 120.200 0.020 0.000 2.433 203 E HA 0.532 4.881 4.350 -0.001 0.000 0.273 203 E C -1.351 175.271 176.600 0.037 0.000 0.950 203 E CA -0.500 55.916 56.400 0.027 0.000 0.796 203 E CB 1.828 31.543 29.700 0.025 0.000 1.330 203 E HN 0.417 nan 8.360 nan 0.000 0.455 204 T N -0.969 113.613 114.554 0.047 0.000 2.869 204 T HA 0.387 4.737 4.350 -0.001 0.000 0.295 204 T C -0.011 174.747 174.700 0.097 0.000 0.987 204 T CA -0.798 61.343 62.100 0.067 0.000 1.109 204 T CB 0.464 69.371 68.868 0.065 0.000 0.932 204 T HN 0.138 nan 8.240 nan 0.000 0.518 205 V N 4.158 124.151 119.914 0.132 0.000 2.318 205 V HA 0.342 4.462 4.120 -0.001 0.000 0.271 205 V C 0.600 176.904 176.094 0.350 0.000 1.030 205 V CA -0.573 61.857 62.300 0.217 0.000 0.844 205 V CB 0.402 32.308 31.823 0.139 0.000 1.015 205 V HN 1.089 nan 8.190 nan 0.000 0.460 209 N N 2.150 120.597 118.700 -0.421 0.000 2.439 209 N HA 0.447 5.187 4.740 -0.001 0.000 0.243 209 N C 0.105 175.468 175.510 -0.246 0.000 1.088 209 N CA -0.131 52.774 53.050 -0.242 0.000 0.940 209 N CB 1.497 39.893 38.487 -0.151 0.000 1.180 209 N HN 0.672 nan 8.380 nan 0.000 0.505 210 V N 1.285 121.067 119.914 -0.220 0.000 2.686 210 V HA 0.652 4.772 4.120 -0.001 0.000 0.295 210 V C 0.391 176.405 176.094 -0.135 0.000 1.057 210 V CA -0.724 61.455 62.300 -0.201 0.000 1.012 210 V CB 1.326 33.023 31.823 -0.209 0.000 1.006 210 V HN 0.634 nan 8.190 nan 0.000 0.477 211 A N 2.328 125.077 122.820 -0.118 0.000 2.408 211 A HA 0.607 4.926 4.320 -0.001 0.000 0.295 211 A C -0.930 176.662 177.584 0.013 0.000 1.040 211 A CA -0.493 51.515 52.037 -0.049 0.000 0.707 211 A CB 0.888 19.863 19.000 -0.041 0.000 1.235 211 A HN 1.003 nan 8.150 nan 0.000 0.418 212 H N 5.226 124.250 119.070 -0.076 0.000 2.638 212 H HA 0.337 4.892 4.556 -0.000 0.000 0.317 212 H C -1.924 173.396 175.328 -0.013 0.000 1.006 212 H CA -2.266 53.754 56.048 -0.046 0.000 1.222 212 H CB 2.159 31.909 29.762 -0.020 0.000 1.419 212 H HN 0.487 nan 8.280 nan 0.000 0.489 213 P HA -0.124 nan 4.420 nan 0.000 0.214 213 P C 1.386 178.581 177.300 -0.175 0.000 1.162 213 P CA 1.297 64.353 63.100 -0.073 0.000 0.871 213 P CB 0.212 31.888 31.700 -0.041 0.000 0.783 214 A N 0.947 123.557 122.820 -0.350 0.000 1.971 214 A HA -0.219 4.101 4.320 -0.001 0.000 0.222 214 A C 2.140 179.556 177.584 -0.280 0.000 1.182 214 A CA 3.044 54.856 52.037 -0.375 0.000 0.649 214 A CB -1.509 17.142 19.000 -0.581 0.000 0.818 214 A HN 0.474 nan 8.150 nan 0.000 0.458 215 S N -3.667 111.842 115.700 -0.319 0.000 2.701 215 S HA 0.383 4.852 4.470 -0.001 0.000 0.242 215 S C 0.575 175.171 174.600 -0.005 0.000 1.025 215 S CA 0.759 58.920 58.200 -0.064 0.000 1.016 215 S CB 0.183 63.442 63.200 0.099 0.000 0.977 215 S HN 0.768 nan 8.310 nan 0.000 0.546 216 S N 1.367 117.050 115.700 -0.029 0.000 3.473 216 S HA -0.141 4.329 4.470 -0.001 0.000 0.339 216 S C 0.141 174.758 174.600 0.028 0.000 1.148 216 S CA 1.154 59.354 58.200 0.001 0.000 0.969 216 S CB -2.128 61.071 63.200 -0.002 0.000 0.936 216 S HN 0.810 nan 8.310 nan 0.000 0.530 217 T N 2.067 116.663 114.554 0.069 0.000 3.176 217 T HA 0.261 4.611 4.350 -0.001 0.000 0.301 217 T C -0.019 174.703 174.700 0.037 0.000 1.115 217 T CA -0.064 62.077 62.100 0.068 0.000 1.027 217 T CB 0.358 69.292 68.868 0.110 0.000 1.063 217 T HN 0.269 nan 8.240 nan 0.000 0.669 218 K N 3.308 123.713 120.400 0.009 0.000 2.334 218 K HA 0.479 4.799 4.320 -0.001 0.000 0.265 218 K C -1.032 175.550 176.600 -0.030 0.000 1.039 218 K CA -0.482 55.796 56.287 -0.015 0.000 0.920 218 K CB 0.658 33.149 32.500 -0.015 0.000 1.160 218 K HN 0.271 nan 8.250 nan 0.000 0.451 219 V N 4.043 123.925 119.914 -0.053 0.000 2.417 219 V HA 0.196 4.315 4.120 -0.001 0.000 0.291 219 V C -0.906 175.138 176.094 -0.083 0.000 1.024 219 V CA -0.879 61.386 62.300 -0.059 0.000 0.861 219 V CB 1.742 33.527 31.823 -0.064 0.000 0.985 219 V HN 0.744 nan 8.190 nan 0.000 0.436 220 D N 3.945 124.308 120.400 -0.063 0.000 2.274 220 D HA 0.556 5.196 4.640 -0.001 0.000 0.239 220 D C -0.344 175.921 176.300 -0.060 0.000 1.104 220 D CA -0.433 53.524 54.000 -0.072 0.000 0.840 220 D CB 1.371 42.146 40.800 -0.043 0.000 1.100 220 D HN 0.287 nan 8.370 nan 0.000 0.477 221 K N 1.795 122.143 120.400 -0.086 0.000 2.376 221 K HA 0.324 4.644 4.320 -0.001 0.000 0.257 221 K C -1.054 175.537 176.600 -0.015 0.000 0.939 221 K CA -0.759 55.500 56.287 -0.047 0.000 0.809 221 K CB 0.912 33.374 32.500 -0.063 0.000 1.121 221 K HN 0.142 nan 8.250 nan 0.000 0.425 222 K N 5.158 125.575 120.400 0.029 0.000 2.248 222 K HA 0.292 4.611 4.320 -0.001 0.000 0.281 222 K C 0.272 176.928 176.600 0.093 0.000 1.054 222 K CA -0.866 55.461 56.287 0.068 0.000 0.903 222 K CB 0.767 33.299 32.500 0.054 0.000 1.077 222 K HN 0.400 nan 8.250 nan 0.000 0.474 226 V N 0.000 119.961 119.914 0.078 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 226 V CA 0.000 62.332 62.300 0.054 0.000 1.235 226 V CB 0.000 31.850 31.823 0.045 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556