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 3dqr_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.516 176.300 0.360 0.000 0.893 299 R CA 0.000 56.287 56.100 0.312 0.000 0.921 299 R CB 0.000 30.421 30.300 0.202 0.000 0.687 300 F N 3.700 123.714 119.950 0.106 0.000 2.508 300 F HA 0.602 5.132 4.527 0.004 0.000 0.325 300 F C -0.225 175.633 175.800 0.097 0.000 1.090 300 F CA -0.770 57.305 58.000 0.125 0.000 0.945 300 F CB 1.840 40.882 39.000 0.071 0.000 1.156 300 F HN 0.170 nan 8.300 nan 0.000 0.463 301 L N 3.139 124.489 121.223 0.212 0.000 2.365 301 L HA 0.548 4.891 4.340 0.005 0.000 0.273 301 L C -0.689 176.258 176.870 0.129 0.000 1.000 301 L CA -0.853 54.036 54.840 0.082 0.000 0.819 301 L CB 2.354 44.330 42.059 -0.138 0.000 1.284 301 L HN 0.532 nan 8.230 nan 0.000 0.418 302 K N 2.600 123.061 120.400 0.101 0.000 2.221 302 K HA 0.669 4.991 4.320 0.005 0.000 0.258 302 K C -1.043 175.599 176.600 0.071 0.000 0.944 302 K CA -0.748 55.593 56.287 0.090 0.000 0.823 302 K CB 2.700 35.236 32.500 0.060 0.000 1.113 302 K HN 0.383 nan 8.250 nan 0.000 0.431 303 V N -0.524 119.418 119.914 0.048 0.000 2.604 303 V HA 0.572 4.695 4.120 0.005 0.000 0.305 303 V C -0.643 175.440 176.094 -0.019 0.000 1.043 303 V CA -0.937 61.390 62.300 0.044 0.000 0.888 303 V CB 1.514 33.376 31.823 0.065 0.000 0.995 303 V HN 0.792 nan 8.190 nan 0.000 0.429 304 K N 3.323 123.730 120.400 0.012 0.000 2.259 304 K HA 0.461 4.784 4.320 0.005 0.000 0.252 304 K C -0.982 175.615 176.600 -0.004 0.000 0.936 304 K CA -0.690 55.544 56.287 -0.088 0.000 0.810 304 K CB 2.018 34.364 32.500 -0.257 0.000 1.143 304 K HN 0.864 nan 8.250 nan 0.000 0.427 305 N N 4.035 122.709 118.700 -0.044 0.000 2.437 305 N HA 0.109 4.851 4.740 0.005 0.000 0.259 305 N C -0.487 175.054 175.510 0.052 0.000 0.983 305 N CA -0.388 52.726 53.050 0.107 0.000 0.937 305 N CB 0.467 39.004 38.487 0.084 0.000 1.122 305 N HN 0.672 nan 8.380 nan 0.000 0.499 306 W N 2.033 123.409 121.300 0.126 0.000 3.204 306 W HA 0.150 4.811 4.660 0.003 0.000 0.249 306 W C 1.785 178.366 176.519 0.104 0.000 1.322 306 W CA -0.177 57.238 57.345 0.117 0.000 1.593 306 W CB 0.258 29.805 29.460 0.145 0.000 1.122 306 W HN 0.641 nan 8.180 nan 0.000 0.710 307 E N -0.615 119.727 120.200 0.236 0.000 2.447 307 E HA -0.037 4.316 4.350 0.005 0.000 0.204 307 E C 1.497 178.121 176.600 0.040 0.000 0.977 307 E CA 1.306 57.758 56.400 0.087 0.000 0.950 307 E CB 0.463 30.153 29.700 -0.017 0.000 0.975 307 E HN 0.198 nan 8.360 nan 0.000 0.496 308 T N -3.329 111.245 114.554 0.032 0.000 3.130 308 T HA 0.139 4.492 4.350 0.005 0.000 0.288 308 T C 0.252 174.926 174.700 -0.043 0.000 0.936 308 T CA 0.238 62.335 62.100 -0.004 0.000 0.897 308 T CB 0.394 69.264 68.868 0.004 0.000 1.178 308 T HN -0.056 nan 8.240 nan 0.000 0.543 309 D N 0.371 120.720 120.400 -0.085 0.000 3.006 309 D HA -0.136 4.507 4.640 0.005 0.000 0.208 309 D C 0.215 176.432 176.300 -0.138 0.000 1.116 309 D CA 0.802 54.706 54.000 -0.159 0.000 0.998 309 D CB -1.846 38.876 40.800 -0.131 0.000 1.124 309 D HN 0.511 nan 8.370 nan 0.000 0.413 310 V N 0.739 120.597 119.914 -0.093 0.000 2.617 310 V HA 0.079 4.201 4.120 0.005 0.000 0.304 310 V C 0.972 176.999 176.094 -0.112 0.000 1.040 310 V CA 0.272 62.520 62.300 -0.086 0.000 1.149 310 V CB 1.353 33.136 31.823 -0.066 0.000 0.914 310 V HN -0.025 nan 8.190 nan 0.000 0.487 311 V N 6.564 126.414 119.914 -0.106 0.000 2.628 311 V HA 0.588 4.711 4.120 0.005 0.000 0.306 311 V C -0.177 175.847 176.094 -0.117 0.000 1.045 311 V CA -0.625 61.610 62.300 -0.108 0.000 0.905 311 V CB 1.923 33.693 31.823 -0.087 0.000 0.997 311 V HN 0.637 nan 8.190 nan 0.000 0.436 312 L N 2.489 123.622 121.223 -0.150 0.000 2.370 312 L HA 0.682 5.025 4.340 0.005 0.000 0.266 312 L C -0.397 176.489 176.870 0.027 0.000 1.002 312 L CA -0.459 54.261 54.840 -0.201 0.000 0.818 312 L CB 2.744 44.345 42.059 -0.763 0.000 1.325 312 L HN 0.564 nan 8.230 nan 0.000 0.418 313 T N -0.067 114.608 114.554 0.202 0.000 2.770 313 T HA 0.220 4.572 4.350 0.005 0.000 0.283 313 T C -0.844 174.062 174.700 0.343 0.000 0.988 313 T CA -0.469 61.798 62.100 0.278 0.000 0.957 313 T CB 1.474 70.502 68.868 0.268 0.000 0.930 313 T HN 0.431 nan 8.240 nan 0.000 0.443 314 D N 2.468 123.033 120.400 0.275 0.000 2.329 314 D HA 0.219 4.862 4.640 0.005 0.000 0.232 314 D C 0.740 177.091 176.300 0.086 0.000 1.088 314 D CA -0.323 53.768 54.000 0.152 0.000 0.835 314 D CB 1.476 42.389 40.800 0.187 0.000 1.078 314 D HN 0.624 nan 8.370 nan 0.000 0.495 315 T N 1.199 115.681 114.554 -0.119 0.000 2.969 315 T HA -0.039 4.314 4.350 0.005 0.000 0.250 315 T C 1.889 176.369 174.700 -0.367 0.000 1.021 315 T CA -0.266 61.619 62.100 -0.358 0.000 1.003 315 T CB 0.182 68.762 68.868 -0.479 0.000 1.040 315 T HN 0.249 nan 8.240 nan 0.000 0.492 316 L N 3.335 124.426 121.223 -0.219 0.000 2.079 316 L HA -0.150 4.192 4.340 0.005 0.000 0.210 316 L C 2.616 179.257 176.870 -0.381 0.000 1.081 316 L CA 1.933 56.651 54.840 -0.204 0.000 0.752 316 L CB -0.891 41.135 42.059 -0.055 0.000 0.896 316 L HN 0.568 nan 8.230 nan 0.000 0.433 317 H N -1.152 117.505 119.070 -0.689 0.000 2.518 317 H HA -0.155 4.404 4.556 0.005 0.000 0.292 317 H C 1.926 176.915 175.328 -0.565 0.000 1.068 317 H CA 1.466 56.791 56.048 -1.205 0.000 1.275 317 H CB -0.841 28.242 29.762 -1.131 0.000 1.375 317 H HN 0.446 nan 8.280 nan 0.000 0.563 318 L N 0.292 120.941 121.223 -0.958 0.000 2.456 318 L HA -0.067 4.276 4.340 0.005 0.000 0.224 318 L C 1.454 178.122 176.870 -0.338 0.000 1.148 318 L CA 0.839 55.301 54.840 -0.631 0.000 0.825 318 L CB -0.101 41.613 42.059 -0.575 0.000 0.937 318 L HN 0.052 nan 8.230 nan 0.000 0.450 319 K N -0.468 119.757 120.400 -0.291 0.000 2.437 319 K HA 0.183 4.506 4.320 0.005 0.000 0.205 319 K C 0.390 176.927 176.600 -0.105 0.000 1.026 319 K CA 0.056 56.249 56.287 -0.157 0.000 1.153 319 K CB 0.603 33.034 32.500 -0.115 0.000 0.863 319 K HN -0.056 nan 8.250 nan 0.000 0.502 320 S N 1.311 116.924 115.700 -0.146 0.000 2.439 320 S HA 0.140 4.613 4.470 0.005 0.000 0.282 320 S C 1.165 175.750 174.600 -0.024 0.000 1.170 320 S CA -0.283 57.885 58.200 -0.054 0.000 1.054 320 S CB 0.550 63.699 63.200 -0.084 0.000 0.956 320 S HN 0.440 nan 8.310 nan 0.000 0.490 321 T N 3.724 118.282 114.554 0.006 0.000 3.033 321 T HA 0.292 4.645 4.350 0.005 0.000 0.248 321 T C 0.939 175.650 174.700 0.017 0.000 1.040 321 T CA -0.078 62.027 62.100 0.007 0.000 1.133 321 T CB -0.360 68.514 68.868 0.011 0.000 0.895 321 T HN 0.494 nan 8.240 nan 0.000 0.465 322 L N 1.566 122.806 121.223 0.028 0.000 2.476 322 L HA 0.352 4.694 4.340 0.005 0.000 0.264 322 L C 0.618 177.508 176.870 0.034 0.000 1.224 322 L CA -0.445 54.411 54.840 0.028 0.000 0.821 322 L CB 0.257 42.331 42.059 0.026 0.000 1.101 322 L HN 0.256 nan 8.230 nan 0.000 0.488 323 E N -0.563 119.654 120.200 0.028 0.000 2.349 323 E HA 0.094 4.447 4.350 0.005 0.000 0.262 323 E C 0.427 177.050 176.600 0.037 0.000 1.088 323 E CA 0.126 56.544 56.400 0.030 0.000 0.899 323 E CB 1.314 31.027 29.700 0.022 0.000 1.044 323 E HN 0.721 nan 8.360 nan 0.000 0.420 324 T N -1.526 113.052 114.554 0.040 0.000 3.023 324 T HA 0.269 4.622 4.350 0.005 0.000 0.249 324 T C 1.310 176.032 174.700 0.037 0.000 1.050 324 T CA 0.453 62.579 62.100 0.044 0.000 1.088 324 T CB 0.422 69.323 68.868 0.056 0.000 0.946 324 T HN 0.720 nan 8.240 nan 0.000 0.480 325 G N 0.395 109.215 108.800 0.033 0.000 2.218 325 G HA2 -0.180 3.782 3.960 0.005 0.000 0.216 325 G HA3 -0.180 3.782 3.960 0.005 0.000 0.216 325 G C 0.152 175.070 174.900 0.030 0.000 0.994 325 G CA -0.256 44.863 45.100 0.031 0.000 0.637 325 G HN 0.754 nan 8.290 nan 0.000 0.505 326 C N 1.991 121.310 119.300 0.030 0.000 2.366 326 C HA 0.893 5.356 4.460 0.005 0.000 0.345 326 C C 1.042 176.041 174.990 0.015 0.000 1.209 326 C CA 0.334 59.368 59.018 0.028 0.000 2.050 326 C CB 0.881 28.640 27.740 0.032 0.000 2.359 326 C HN 0.849 nan 8.230 nan 0.000 0.527 327 T N -0.664 113.896 114.554 0.010 0.000 2.804 327 T HA 0.424 4.776 4.350 0.005 0.000 0.272 327 T C 0.480 175.163 174.700 -0.030 0.000 0.986 327 T CA -0.374 61.711 62.100 -0.024 0.000 0.999 327 T CB 0.865 69.711 68.868 -0.037 0.000 1.307 327 T HN 0.506 nan 8.240 nan 0.000 0.586 328 E N -0.609 119.526 120.200 -0.107 0.000 2.358 328 E HA 0.063 4.416 4.350 0.005 0.000 0.195 328 E C 1.335 177.976 176.600 0.068 0.000 1.010 328 E CA 1.042 57.400 56.400 -0.070 0.000 0.856 328 E CB -0.314 29.289 29.700 -0.162 0.000 0.795 328 E HN 0.794 nan 8.360 nan 0.000 0.504 329 H N -1.152 117.924 119.070 0.010 0.000 2.586 329 H HA 0.432 4.991 4.556 0.005 0.000 0.273 329 H C -0.073 175.260 175.328 0.008 0.000 0.997 329 H CA -0.278 55.775 56.048 0.008 0.000 1.177 329 H CB 1.204 30.971 29.762 0.008 0.000 1.471 329 H HN -0.005 nan 8.280 nan 0.000 0.538 330 I N 0.520 121.159 120.570 0.114 0.000 2.753 330 I HA 0.148 4.321 4.170 0.005 0.000 0.291 330 I C -1.498 174.647 176.117 0.046 0.000 1.425 330 I CA -0.791 60.551 61.300 0.070 0.000 1.039 330 I CB 2.002 40.042 38.000 0.066 0.000 1.349 330 I HN 0.070 nan 8.210 nan 0.000 0.430 331 C N 7.661 126.983 119.300 0.036 0.000 2.303 331 C HA 0.570 5.032 4.460 0.005 0.000 0.326 331 C C 0.746 175.757 174.990 0.034 0.000 1.285 331 C CA -0.460 58.576 59.018 0.030 0.000 1.675 331 C CB 0.676 28.427 27.740 0.018 0.000 2.289 331 C HN 0.821 nan 8.230 nan 0.000 0.512 332 M N 4.616 124.240 119.600 0.040 0.000 2.576 332 M HA 0.192 4.675 4.480 0.005 0.000 0.322 332 M C 1.840 178.177 176.300 0.061 0.000 1.184 332 M CA 0.072 55.401 55.300 0.047 0.000 0.967 332 M CB 0.078 32.705 32.600 0.045 0.000 1.372 332 M HN 0.992 nan 8.290 nan 0.000 0.509 333 G N 1.386 110.222 108.800 0.060 0.000 2.532 333 G HA2 -0.229 3.734 3.960 0.005 0.000 0.222 333 G HA3 -0.229 3.734 3.960 0.005 0.000 0.222 333 G C 1.360 176.335 174.900 0.125 0.000 1.102 333 G CA 1.571 46.720 45.100 0.082 0.000 0.742 333 G HN 0.578 nan 8.290 nan 0.000 0.577 334 S N -0.552 115.216 115.700 0.114 0.000 2.568 334 S HA 0.425 4.898 4.470 0.005 0.000 0.232 334 S C 0.436 175.120 174.600 0.141 0.000 0.975 334 S CA -0.682 57.605 58.200 0.144 0.000 0.949 334 S CB 0.131 63.394 63.200 0.105 0.000 0.829 334 S HN 0.024 nan 8.310 nan 0.000 0.479 335 I N 2.458 123.101 120.570 0.123 0.000 2.342 335 I HA 0.229 4.402 4.170 0.005 0.000 0.291 335 I C 1.534 177.733 176.117 0.137 0.000 1.010 335 I CA -0.265 61.098 61.300 0.106 0.000 1.308 335 I CB 1.343 39.385 38.000 0.070 0.000 1.400 335 I HN 0.017 nan 8.210 nan 0.000 0.488 336 V N 7.275 127.278 119.914 0.149 0.000 2.295 336 V HA -0.148 3.974 4.120 0.005 0.000 0.246 336 V C 1.097 177.217 176.094 0.042 0.000 1.049 336 V CA 1.480 63.887 62.300 0.177 0.000 1.024 336 V CB -0.277 31.645 31.823 0.164 0.000 0.648 336 V HN 0.527 nan 8.190 nan 0.000 0.447 337 L N 1.673 122.890 121.223 -0.010 0.000 2.445 337 L HA 0.435 4.777 4.340 0.005 0.000 0.252 337 L C -2.302 174.573 176.870 0.008 0.000 1.105 337 L CA -1.089 53.722 54.840 -0.050 0.000 0.943 337 L CB 0.713 42.696 42.059 -0.127 0.000 1.277 337 L HN 0.295 nan 8.230 nan 0.000 0.465 349 R N 1.162 121.658 120.500 -0.007 0.000 2.577 349 R HA 0.696 5.038 4.340 0.005 0.000 0.269 349 R C 0.177 176.487 176.300 0.016 0.000 1.084 349 R CA -0.381 55.723 56.100 0.006 0.000 1.163 349 R CB 1.199 31.504 30.300 0.008 0.000 1.100 349 R HN 0.611 nan 8.270 nan 0.000 0.547 350 T N 1.346 115.914 114.554 0.023 0.000 2.918 350 T HA 0.146 4.498 4.350 0.005 0.000 0.283 350 T C 1.198 175.923 174.700 0.041 0.000 1.001 350 T CA -0.701 61.415 62.100 0.027 0.000 1.041 350 T CB 1.329 70.211 68.868 0.023 0.000 1.028 350 T HN 0.411 nan 8.240 nan 0.000 0.511 351 K N 0.906 121.331 120.400 0.043 0.000 2.103 351 K HA -0.196 4.126 4.320 0.005 0.000 0.207 351 K C 1.794 178.432 176.600 0.063 0.000 1.048 351 K CA 1.644 57.966 56.287 0.058 0.000 0.930 351 K CB -0.146 32.379 32.500 0.042 0.000 0.716 351 K HN 0.612 nan 8.250 nan 0.000 0.444 352 D N 1.642 122.069 120.400 0.045 0.000 2.137 352 D HA -0.232 4.411 4.640 0.005 0.000 0.189 352 D C 2.068 178.404 176.300 0.059 0.000 0.998 352 D CA 2.057 56.082 54.000 0.042 0.000 0.839 352 D CB -0.003 40.814 40.800 0.028 0.000 0.962 352 D HN 0.265 nan 8.370 nan 0.000 0.446 353 Q N -0.370 119.463 119.800 0.054 0.000 2.269 353 Q HA -0.056 4.287 4.340 0.005 0.000 0.201 353 Q C 2.432 178.475 176.000 0.071 0.000 0.946 353 Q CA 0.314 56.151 55.803 0.056 0.000 0.877 353 Q CB -0.645 28.116 28.738 0.038 0.000 0.963 353 Q HN 0.369 nan 8.270 nan 0.000 0.472 354 L N 0.971 122.243 121.223 0.082 0.000 1.971 354 L HA -0.155 4.188 4.340 0.005 0.000 0.215 354 L C 2.326 179.247 176.870 0.084 0.000 1.072 354 L CA 1.865 56.762 54.840 0.096 0.000 0.758 354 L CB -1.079 41.053 42.059 0.121 0.000 0.889 354 L HN 0.176 nan 8.230 nan 0.000 0.433 355 F N 1.197 121.140 119.950 -0.011 0.000 2.126 355 F HA -0.143 4.387 4.527 0.005 0.000 0.299 355 F C -0.511 175.276 175.800 -0.023 0.000 1.096 355 F CA 1.881 59.850 58.000 -0.051 0.000 1.255 355 F CB -1.466 37.499 39.000 -0.058 0.000 0.997 355 F HN 0.205 nan 8.300 nan 0.000 0.479 356 P HA -0.204 nan 4.420 nan 0.000 0.215 356 P C 2.081 179.357 177.300 -0.039 0.000 1.153 356 P CA 1.761 64.898 63.100 0.062 0.000 0.853 356 P CB -0.264 31.494 31.700 0.097 0.000 0.788 357 L N -0.737 120.477 121.223 -0.015 0.000 2.083 357 L HA -0.141 4.201 4.340 0.005 0.000 0.209 357 L C 2.761 179.630 176.870 -0.001 0.000 1.083 357 L CA 1.604 56.450 54.840 0.011 0.000 0.752 357 L CB -1.187 40.892 42.059 0.033 0.000 0.899 357 L HN -0.046 nan 8.230 nan 0.000 0.433 358 A N 0.037 122.772 122.820 -0.141 0.000 1.898 358 A HA -0.230 4.093 4.320 0.005 0.000 0.216 358 A C 2.410 179.844 177.584 -0.251 0.000 1.181 358 A CA 1.771 53.676 52.037 -0.219 0.000 0.620 358 A CB -0.397 18.185 19.000 -0.697 0.000 0.819 358 A HN 0.303 nan 8.150 nan 0.000 0.442 359 K N 0.026 120.125 120.400 -0.502 0.000 2.026 359 K HA -0.200 4.123 4.320 0.005 0.000 0.208 359 K C 1.900 178.462 176.600 -0.063 0.000 1.048 359 K CA 1.709 57.779 56.287 -0.361 0.000 0.929 359 K CB -0.203 32.088 32.500 -0.348 0.000 0.713 359 K HN 0.660 nan 8.250 nan 0.000 0.439 360 E N -0.067 120.132 120.200 -0.001 0.000 2.058 360 E HA -0.224 4.129 4.350 0.005 0.000 0.194 360 E C 1.954 178.618 176.600 0.106 0.000 0.997 360 E CA 1.375 57.817 56.400 0.070 0.000 0.801 360 E CB -0.356 29.390 29.700 0.077 0.000 0.746 360 E HN 0.310 nan 8.360 nan 0.000 0.450 361 F N 2.026 121.988 119.950 0.020 0.000 2.046 361 F HA -0.190 4.340 4.527 0.004 0.000 0.297 361 F C 2.040 177.894 175.800 0.090 0.000 1.123 361 F CA 1.456 59.496 58.000 0.065 0.000 1.199 361 F CB -0.381 38.662 39.000 0.073 0.000 0.972 361 F HN -0.118 nan 8.300 nan 0.000 0.474 362 L N 0.031 121.150 121.223 -0.172 0.000 2.127 362 L HA -0.223 4.120 4.340 0.005 0.000 0.211 362 L C 2.097 178.931 176.870 -0.060 0.000 1.089 362 L CA 1.311 56.067 54.840 -0.140 0.000 0.757 362 L CB -0.871 41.239 42.059 0.086 0.000 0.899 362 L HN 0.151 nan 8.230 nan 0.000 0.434 363 D N -0.213 120.197 120.400 0.017 0.000 2.097 363 D HA -0.172 4.471 4.640 0.005 0.000 0.197 363 D C 2.321 178.649 176.300 0.047 0.000 0.984 363 D CA 1.083 55.165 54.000 0.136 0.000 0.826 363 D CB -0.148 40.837 40.800 0.308 0.000 0.973 363 D HN 0.362 nan 8.370 nan 0.000 0.460 364 Q N -0.623 119.144 119.800 -0.055 0.000 2.061 364 Q HA -0.210 4.133 4.340 0.005 0.000 0.204 364 Q C 2.071 177.874 176.000 -0.329 0.000 0.984 364 Q CA 1.250 56.987 55.803 -0.111 0.000 0.846 364 Q CB -0.322 28.389 28.738 -0.045 0.000 0.902 364 Q HN 0.370 nan 8.270 nan 0.000 0.421 365 Y N 0.138 120.002 120.300 -0.727 0.000 2.097 365 Y HA -0.316 4.237 4.550 0.005 0.000 0.282 365 Y C 1.764 177.174 175.900 -0.818 0.000 1.152 365 Y CA 1.627 59.025 58.100 -1.170 0.000 1.136 365 Y CB -0.570 37.127 38.460 -1.271 0.000 0.975 365 Y HN 0.101 nan 8.280 nan 0.000 0.498 366 Y N -0.240 119.568 120.300 -0.821 0.000 2.293 366 Y HA -0.200 4.353 4.550 0.005 0.000 0.291 366 Y C 2.774 178.396 175.900 -0.464 0.000 1.137 366 Y CA 1.714 59.336 58.100 -0.797 0.000 1.202 366 Y CB -0.454 37.387 38.460 -1.032 0.000 0.990 366 Y HN 0.099 nan 8.280 nan 0.000 0.537 367 S N -0.626 114.993 115.700 -0.135 0.000 2.368 367 S HA -0.230 4.243 4.470 0.005 0.000 0.224 367 S C 2.284 176.781 174.600 -0.172 0.000 1.029 367 S CA 1.347 59.514 58.200 -0.055 0.000 0.988 367 S CB -0.679 62.490 63.200 -0.052 0.000 0.838 367 S HN 0.640 nan 8.310 nan 0.000 0.462 368 S N 2.727 118.256 115.700 -0.285 0.000 2.383 368 S HA -0.113 4.360 4.470 0.005 0.000 0.229 368 S C 1.731 176.184 174.600 -0.245 0.000 1.030 368 S CA 1.336 59.407 58.200 -0.216 0.000 1.002 368 S CB -0.854 62.212 63.200 -0.223 0.000 0.829 368 S HN 0.732 nan 8.310 nan 0.000 0.467 369 I N -2.422 117.882 120.570 -0.444 0.000 3.812 369 I HA 0.388 4.561 4.170 0.005 0.000 0.320 369 I C -0.080 175.913 176.117 -0.206 0.000 1.276 369 I CA -0.448 60.640 61.300 -0.353 0.000 1.164 369 I CB -0.573 37.092 38.000 -0.558 0.000 1.009 369 I HN 0.026 nan 8.210 nan 0.000 0.431 370 K N 2.551 122.859 120.400 -0.153 0.000 3.939 370 K HA -0.120 4.203 4.320 0.005 0.000 0.281 370 K C -0.339 176.249 176.600 -0.020 0.000 0.981 370 K CA 0.236 56.487 56.287 -0.059 0.000 0.833 370 K CB -0.732 31.742 32.500 -0.043 0.000 1.501 370 K HN 0.531 nan 8.250 nan 0.000 0.445 371 R N 0.389 120.902 120.500 0.021 0.000 2.486 371 R HA 0.070 4.413 4.340 0.005 0.000 0.388 371 R C -0.400 175.989 176.300 0.148 0.000 0.810 371 R CA -0.410 55.745 56.100 0.093 0.000 1.057 371 R CB -0.141 30.243 30.300 0.140 0.000 1.670 371 R HN 0.267 nan 8.270 nan 0.000 0.551 372 F N 1.571 121.530 119.950 0.015 0.000 2.578 372 F HA 0.283 4.812 4.527 0.005 0.000 0.376 372 F C 1.471 177.377 175.800 0.177 0.000 1.085 372 F CA 2.106 60.166 58.000 0.100 0.000 1.260 372 F CB 0.723 39.741 39.000 0.030 0.000 1.095 372 F HN 0.520 nan 8.300 nan 0.000 0.573 373 G N 3.068 111.783 108.800 -0.142 0.000 2.179 373 G HA2 -0.313 3.650 3.960 0.005 0.000 0.260 373 G HA3 -0.313 3.650 3.960 0.005 0.000 0.260 373 G C 0.364 175.186 174.900 -0.132 0.000 0.977 373 G CA 0.349 45.311 45.100 -0.230 0.000 0.641 373 G HN 1.169 nan 8.290 nan 0.000 0.533 374 S N -0.456 115.211 115.700 -0.054 0.000 2.606 374 S HA 0.449 4.921 4.470 0.005 0.000 0.257 374 S C 1.368 175.897 174.600 -0.118 0.000 1.327 374 S CA 0.675 58.844 58.200 -0.052 0.000 0.984 374 S CB 1.514 64.716 63.200 0.003 0.000 0.941 374 S HN 0.492 nan 8.310 nan 0.000 0.576 375 K N 0.172 120.524 120.400 -0.080 0.000 2.155 375 K HA -0.006 4.316 4.320 0.005 0.000 0.203 375 K C 2.225 178.767 176.600 -0.096 0.000 1.052 375 K CA 0.956 57.189 56.287 -0.090 0.000 0.948 375 K CB -0.805 31.665 32.500 -0.051 0.000 0.728 375 K HN 0.735 nan 8.250 nan 0.000 0.448 376 A N 0.659 123.445 122.820 -0.057 0.000 1.933 376 A HA -0.230 4.093 4.320 0.005 0.000 0.218 376 A C 2.000 179.456 177.584 -0.214 0.000 1.175 376 A CA 1.721 53.747 52.037 -0.018 0.000 0.628 376 A CB -0.895 18.180 19.000 0.124 0.000 0.814 376 A HN 0.607 nan 8.150 nan 0.000 0.444 377 H N -1.424 117.247 119.070 -0.665 0.000 2.270 377 H HA -0.111 4.448 4.556 0.005 0.000 0.299 377 H C 2.103 177.047 175.328 -0.640 0.000 1.077 377 H CA 1.468 56.763 56.048 -1.255 0.000 1.294 377 H CB -0.075 29.037 29.762 -1.083 0.000 1.371 377 H HN 0.311 nan 8.280 nan 0.000 0.491 378 M N 0.942 120.280 119.600 -0.436 0.000 2.108 378 M HA -0.163 4.320 4.480 0.005 0.000 0.261 378 M C 1.681 177.863 176.300 -0.195 0.000 1.066 378 M CA 1.178 56.259 55.300 -0.365 0.000 1.107 378 M CB -0.788 31.642 32.600 -0.284 0.000 1.356 378 M HN 0.359 nan 8.290 nan 0.000 0.406 379 D N -0.278 120.038 120.400 -0.141 0.000 2.117 379 D HA -0.164 4.479 4.640 0.005 0.000 0.197 379 D C 2.091 178.375 176.300 -0.027 0.000 0.987 379 D CA 1.142 55.103 54.000 -0.066 0.000 0.829 379 D CB -0.296 40.483 40.800 -0.036 0.000 0.961 379 D HN 0.140 nan 8.370 nan 0.000 0.460 380 R N 0.788 121.273 120.500 -0.025 0.000 2.081 380 R HA -0.021 4.321 4.340 0.005 0.000 0.235 380 R C 2.328 178.659 176.300 0.051 0.000 1.131 380 R CA 0.918 57.052 56.100 0.057 0.000 0.960 380 R CB -0.855 29.542 30.300 0.160 0.000 0.856 380 R HN 0.203 nan 8.270 nan 0.000 0.436 381 L N 0.091 121.321 121.223 0.012 0.000 2.012 381 L HA -0.164 4.178 4.340 0.005 0.000 0.210 381 L C 2.424 179.391 176.870 0.162 0.000 1.073 381 L CA 1.839 56.728 54.840 0.081 0.000 0.748 381 L CB -0.551 41.526 42.059 0.030 0.000 0.891 381 L HN 0.252 nan 8.230 nan 0.000 0.431 382 E N 0.494 120.722 120.200 0.046 0.000 2.077 382 E HA -0.267 4.085 4.350 0.005 0.000 0.193 382 E C 2.001 178.624 176.600 0.039 0.000 0.989 382 E CA 1.524 57.934 56.400 0.016 0.000 0.800 382 E CB -0.031 29.651 29.700 -0.030 0.000 0.746 382 E HN 0.379 nan 8.360 nan 0.000 0.452 383 E N -0.553 119.674 120.200 0.046 0.000 2.038 383 E HA -0.175 4.178 4.350 0.005 0.000 0.195 383 E C 2.036 178.683 176.600 0.077 0.000 1.000 383 E CA 1.633 58.067 56.400 0.056 0.000 0.803 383 E CB -0.007 29.732 29.700 0.065 0.000 0.750 383 E HN 0.196 nan 8.360 nan 0.000 0.448 384 V N 1.876 121.838 119.914 0.081 0.000 2.343 384 V HA -0.294 3.829 4.120 0.005 0.000 0.247 384 V C 2.377 178.540 176.094 0.116 0.000 1.051 384 V CA 2.090 64.406 62.300 0.026 0.000 1.036 384 V CB -0.875 30.828 31.823 -0.199 0.000 0.654 384 V HN 0.444 nan 8.190 nan 0.000 0.451 385 N N 0.160 119.022 118.700 0.270 0.000 2.036 385 N HA -0.265 4.478 4.740 0.005 0.000 0.195 385 N C 1.948 177.475 175.510 0.028 0.000 1.037 385 N CA 1.782 54.928 53.050 0.161 0.000 0.855 385 N CB -0.045 38.356 38.487 -0.142 0.000 1.033 385 N HN 0.500 nan 8.380 nan 0.000 0.423 386 K N 0.653 121.065 120.400 0.019 0.000 2.026 386 K HA -0.178 4.145 4.320 0.005 0.000 0.208 386 K C 2.061 178.683 176.600 0.037 0.000 1.048 386 K CA 1.283 57.575 56.287 0.008 0.000 0.929 386 K CB -0.206 32.298 32.500 0.007 0.000 0.713 386 K HN 0.324 nan 8.250 nan 0.000 0.439 387 E N 1.159 121.399 120.200 0.067 0.000 2.085 387 E HA -0.210 4.143 4.350 0.005 0.000 0.194 387 E C 1.947 178.607 176.600 0.100 0.000 0.994 387 E CA 1.123 57.577 56.400 0.090 0.000 0.801 387 E CB -0.007 29.772 29.700 0.131 0.000 0.743 387 E HN 0.246 nan 8.360 nan 0.000 0.453 388 I N 0.616 121.255 120.570 0.115 0.000 2.142 388 I HA -0.253 3.920 4.170 0.005 0.000 0.240 388 I C 2.639 178.799 176.117 0.072 0.000 1.078 388 I CA 1.488 62.861 61.300 0.121 0.000 1.343 388 I CB -0.372 37.715 38.000 0.145 0.000 1.046 388 I HN 0.226 nan 8.210 nan 0.000 0.405 389 E N 0.298 120.524 120.200 0.042 0.000 2.160 389 E HA -0.254 4.099 4.350 0.005 0.000 0.195 389 E C 2.226 178.836 176.600 0.017 0.000 0.991 389 E CA 1.561 57.970 56.400 0.014 0.000 0.810 389 E CB 0.061 29.752 29.700 -0.016 0.000 0.742 389 E HN 0.335 nan 8.360 nan 0.000 0.466 390 S N -1.157 114.558 115.700 0.026 0.000 2.404 390 S HA -0.069 4.404 4.470 0.005 0.000 0.223 390 S C 1.944 176.561 174.600 0.028 0.000 1.040 390 S CA 1.482 59.695 58.200 0.023 0.000 0.957 390 S CB -0.015 63.200 63.200 0.024 0.000 0.826 390 S HN 0.452 nan 8.310 nan 0.000 0.491 391 T N -3.104 111.474 114.554 0.041 0.000 3.040 391 T HA 0.394 4.747 4.350 0.005 0.000 0.266 391 T C 0.677 175.401 174.700 0.040 0.000 1.005 391 T CA 0.796 62.918 62.100 0.037 0.000 0.906 391 T CB 0.121 69.014 68.868 0.042 0.000 1.082 391 T HN 0.243 nan 8.240 nan 0.000 0.531 392 S N -0.436 115.295 115.700 0.052 0.000 2.857 392 S HA -0.149 4.324 4.470 0.005 0.000 0.268 392 S C 0.299 174.945 174.600 0.077 0.000 1.297 392 S CA 1.451 59.684 58.200 0.055 0.000 1.280 392 S CB -1.845 61.373 63.200 0.031 0.000 1.562 392 S HN 1.039 nan 8.310 nan 0.000 0.661 393 T N -1.005 113.612 114.554 0.104 0.000 2.630 393 T HA 0.687 5.039 4.350 0.005 0.000 0.300 393 T C -2.189 172.662 174.700 0.252 0.000 1.261 393 T CA 0.109 62.289 62.100 0.134 0.000 1.060 393 T CB 1.456 70.332 68.868 0.013 0.000 1.670 393 T HN 0.907 nan 8.240 nan 0.000 0.473 394 Y N -0.280 120.020 120.300 0.001 0.000 2.573 394 Y HA 0.710 5.263 4.550 0.004 0.000 0.328 394 Y C -1.479 174.429 175.900 0.014 0.000 1.170 394 Y CA -1.258 56.853 58.100 0.019 0.000 1.078 394 Y CB 0.797 39.281 38.460 0.040 0.000 1.341 394 Y HN 0.411 nan 8.280 nan 0.000 0.459 395 Q N 3.405 123.206 119.800 0.001 0.000 2.230 395 Q HA 0.521 4.864 4.340 0.005 0.000 0.253 395 Q C -0.781 175.229 176.000 0.017 0.000 0.919 395 Q CA -0.722 55.047 55.803 -0.057 0.000 0.908 395 Q CB 2.523 31.268 28.738 0.013 0.000 1.245 395 Q HN 0.840 nan 8.270 nan 0.000 0.437 396 L N 1.869 123.075 121.223 -0.029 0.000 2.357 396 L HA 0.335 4.677 4.340 0.005 0.000 0.273 396 L C 0.680 177.564 176.870 0.024 0.000 1.080 396 L CA -0.815 54.048 54.840 0.038 0.000 0.803 396 L CB 0.598 42.655 42.059 -0.003 0.000 1.174 396 L HN 0.212 nan 8.230 nan 0.000 0.443 397 K N 1.189 121.604 120.400 0.025 0.000 2.168 397 K HA 0.058 4.380 4.320 0.005 0.000 0.258 397 K C 0.411 176.987 176.600 -0.041 0.000 1.010 397 K CA -0.337 55.948 56.287 -0.002 0.000 0.929 397 K CB 0.729 33.226 32.500 -0.006 0.000 0.998 397 K HN 0.453 nan 8.250 nan 0.000 0.479 398 D N 0.655 121.033 120.400 -0.037 0.000 2.158 398 D HA -0.165 4.478 4.640 0.005 0.000 0.197 398 D C 1.657 177.923 176.300 -0.057 0.000 0.995 398 D CA 2.052 56.020 54.000 -0.052 0.000 0.846 398 D CB -0.264 40.513 40.800 -0.038 0.000 0.941 398 D HN 0.734 nan 8.370 nan 0.000 0.456 399 T N -0.887 113.633 114.554 -0.058 0.000 2.746 399 T HA -0.153 4.200 4.350 0.005 0.000 0.267 399 T C 1.745 176.371 174.700 -0.125 0.000 1.039 399 T CA 1.181 63.250 62.100 -0.052 0.000 1.142 399 T CB -0.379 68.475 68.868 -0.023 0.000 0.866 399 T HN 0.294 nan 8.240 nan 0.000 0.444 400 E N 1.061 121.103 120.200 -0.264 0.000 2.072 400 E HA 0.036 4.389 4.350 0.005 0.000 0.190 400 E C 2.187 178.832 176.600 0.074 0.000 0.982 400 E CA 0.774 57.041 56.400 -0.222 0.000 0.803 400 E CB -0.346 29.265 29.700 -0.148 0.000 0.755 400 E HN 0.305 nan 8.360 nan 0.000 0.453 401 L N 1.526 122.727 121.223 -0.037 0.000 1.989 401 L HA -0.192 4.151 4.340 0.005 0.000 0.211 401 L C 2.194 179.017 176.870 -0.078 0.000 1.071 401 L CA 1.614 56.381 54.840 -0.123 0.000 0.749 401 L CB -0.280 41.665 42.059 -0.190 0.000 0.890 401 L HN 0.107 nan 8.230 nan 0.000 0.431 402 I N -1.604 118.944 120.570 -0.036 0.000 2.127 402 I HA -0.374 3.798 4.170 0.005 0.000 0.241 402 I C 2.453 178.635 176.117 0.110 0.000 1.075 402 I CA 2.009 63.310 61.300 0.001 0.000 1.334 402 I CB -0.599 37.404 38.000 0.006 0.000 1.040 402 I HN 0.393 nan 8.210 nan 0.000 0.405 403 Y N 1.750 122.100 120.300 0.084 0.000 2.207 403 Y HA -0.192 4.361 4.550 0.005 0.000 0.287 403 Y C 2.297 178.378 175.900 0.302 0.000 1.156 403 Y CA 1.573 59.807 58.100 0.223 0.000 1.182 403 Y CB -0.692 37.883 38.460 0.192 0.000 0.979 403 Y HN 0.083 nan 8.280 nan 0.000 0.521 404 G N -0.010 108.922 108.800 0.220 0.000 2.414 404 G HA2 -0.252 3.711 3.960 0.005 0.000 0.215 404 G HA3 -0.252 3.711 3.960 0.005 0.000 0.215 404 G C 1.841 176.704 174.900 -0.062 0.000 1.188 404 G CA 1.010 46.167 45.100 0.096 0.000 0.783 404 G HN 0.600 nan 8.290 nan 0.000 0.537 405 A N 0.887 123.660 122.820 -0.079 0.000 1.908 405 A HA -0.051 4.272 4.320 0.005 0.000 0.218 405 A C 2.307 179.931 177.584 0.067 0.000 1.181 405 A CA 2.048 54.041 52.037 -0.074 0.000 0.627 405 A CB -0.386 18.579 19.000 -0.058 0.000 0.818 405 A HN 0.386 nan 8.150 nan 0.000 0.445 406 K N -1.449 119.026 120.400 0.125 0.000 2.097 406 K HA -0.171 4.152 4.320 0.005 0.000 0.206 406 K C 1.908 178.563 176.600 0.091 0.000 1.049 406 K CA 1.730 58.166 56.287 0.248 0.000 0.933 406 K CB -0.304 32.364 32.500 0.280 0.000 0.717 406 K HN 0.657 nan 8.250 nan 0.000 0.442 407 H N -0.069 118.930 119.070 -0.119 0.000 2.470 407 H HA 0.066 4.625 4.556 0.005 0.000 0.289 407 H C 1.886 177.092 175.328 -0.204 0.000 1.033 407 H CA 1.070 56.946 56.048 -0.288 0.000 1.331 407 H CB -0.016 29.490 29.762 -0.428 0.000 1.414 407 H HN 0.242 nan 8.280 nan 0.000 0.545 408 A N 0.362 123.110 122.820 -0.119 0.000 1.933 408 A HA -0.195 4.128 4.320 0.005 0.000 0.218 408 A C 2.012 179.622 177.584 0.043 0.000 1.175 408 A CA 1.406 53.267 52.037 -0.294 0.000 0.628 408 A CB -0.843 17.606 19.000 -0.918 0.000 0.814 408 A HN 0.590 nan 8.150 nan 0.000 0.444 409 W N 0.864 122.178 121.300 0.024 0.000 2.407 409 W HA -0.066 4.597 4.660 0.004 0.000 0.305 409 W C 2.282 178.751 176.519 -0.083 0.000 1.196 409 W CA 1.345 58.734 57.345 0.074 0.000 1.311 409 W CB -0.695 28.791 29.460 0.043 0.000 1.135 409 W HN 0.353 nan 8.180 nan 0.000 0.514 410 R N 0.411 120.795 120.500 -0.193 0.000 2.159 410 R HA -0.175 4.168 4.340 0.005 0.000 0.237 410 R C 1.250 177.339 176.300 -0.352 0.000 1.131 410 R CA 1.719 57.452 56.100 -0.612 0.000 0.982 410 R CB -0.412 29.083 30.300 -1.342 0.000 0.868 410 R HN 0.081 nan 8.270 nan 0.000 0.453 411 N N 0.010 118.596 118.700 -0.190 0.000 2.280 411 N HA 0.053 4.796 4.740 0.005 0.000 0.192 411 N C -0.538 174.936 175.510 -0.059 0.000 1.109 411 N CA 0.448 53.423 53.050 -0.125 0.000 0.855 411 N CB 0.894 39.322 38.487 -0.098 0.000 0.974 411 N HN 0.123 nan 8.380 nan 0.000 0.482 412 A N 1.183 124.018 122.820 0.024 0.000 2.639 412 A HA 0.140 4.462 4.320 0.005 0.000 0.295 412 A C 1.447 179.025 177.584 -0.009 0.000 1.443 412 A CA -0.149 51.911 52.037 0.039 0.000 1.117 412 A CB -0.331 18.748 19.000 0.131 0.000 1.098 412 A HN 0.269 nan 8.150 nan 0.000 0.552 413 S N 2.461 118.120 115.700 -0.069 0.000 2.469 413 S HA -0.143 4.330 4.470 0.005 0.000 0.238 413 S C 1.441 176.001 174.600 -0.067 0.000 0.998 413 S CA 1.071 59.229 58.200 -0.070 0.000 0.957 413 S CB -0.190 62.935 63.200 -0.125 0.000 0.764 413 S HN 0.751 nan 8.310 nan 0.000 0.514 414 R N -0.471 119.962 120.500 -0.112 0.000 2.317 414 R HA 0.273 4.616 4.340 0.005 0.000 0.208 414 R C 0.053 176.352 176.300 -0.002 0.000 0.914 414 R CA -0.028 56.016 56.100 -0.094 0.000 1.060 414 R CB -0.021 30.063 30.300 -0.360 0.000 1.015 414 R HN 0.424 nan 8.270 nan 0.000 0.498 415 C N 0.559 119.848 119.300 -0.020 0.000 2.265 415 C HA 0.232 4.695 4.460 0.005 0.000 0.332 415 C C 1.864 176.799 174.990 -0.093 0.000 1.248 415 C CA -0.651 58.374 59.018 0.011 0.000 1.727 415 C CB 0.618 28.432 27.740 0.122 0.000 2.348 415 C HN 0.258 nan 8.230 nan 0.000 0.519 416 V N 5.987 125.798 119.914 -0.172 0.000 3.306 416 V HA 0.175 4.298 4.120 0.005 0.000 0.264 416 V C 1.891 177.983 176.094 -0.005 0.000 1.149 416 V CA 2.208 64.296 62.300 -0.354 0.000 1.143 416 V CB -0.089 31.559 31.823 -0.291 0.000 0.767 416 V HN 1.084 nan 8.190 nan 0.000 0.476 417 G N -0.706 108.136 108.800 0.070 0.000 3.088 417 G HA2 -0.031 3.932 3.960 0.005 0.000 0.212 417 G HA3 -0.031 3.932 3.960 0.005 0.000 0.212 417 G C 1.331 176.287 174.900 0.093 0.000 1.173 417 G CA -0.245 44.923 45.100 0.113 0.000 0.779 417 G HN 0.448 nan 8.290 nan 0.000 0.540 418 R N -0.159 120.357 120.500 0.027 0.000 2.371 418 R HA 0.018 4.361 4.340 0.005 0.000 0.226 418 R C 2.000 177.859 176.300 -0.735 0.000 1.132 418 R CA 0.333 56.197 56.100 -0.393 0.000 1.027 418 R CB -0.280 29.862 30.300 -0.263 0.000 0.848 418 R HN 0.449 nan 8.270 nan 0.000 0.479 419 I N 0.854 121.101 120.570 -0.538 0.000 2.700 419 I HA -0.238 3.935 4.170 0.005 0.000 0.261 419 I C 1.289 177.241 176.117 -0.275 0.000 1.219 419 I CA 1.231 62.283 61.300 -0.413 0.000 1.463 419 I CB 0.150 38.114 38.000 -0.059 0.000 1.092 419 I HN 0.202 nan 8.210 nan 0.000 0.452 420 Q N 0.456 120.052 119.800 -0.340 0.000 2.360 420 Q HA -0.090 4.253 4.340 0.005 0.000 0.202 420 Q C 1.605 177.113 176.000 -0.819 0.000 0.915 420 Q CA 0.316 55.913 55.803 -0.344 0.000 0.943 420 Q CB -0.173 28.546 28.738 -0.032 0.000 1.064 420 Q HN 0.777 nan 8.270 nan 0.000 0.511 421 W N 1.454 121.956 121.300 -1.330 0.000 2.305 421 W HA -0.248 4.415 4.660 0.005 0.000 0.308 421 W C 1.385 177.552 176.519 -0.587 0.000 1.226 421 W CA 1.653 58.101 57.345 -1.495 0.000 1.253 421 W CB -1.290 27.475 29.460 -1.158 0.000 1.146 421 W HN 0.155 nan 8.180 nan 0.000 0.507 422 S N 1.035 115.836 115.700 -1.499 0.000 2.474 422 S HA -0.064 4.409 4.470 0.005 0.000 0.235 422 S C 0.632 174.938 174.600 -0.490 0.000 0.997 422 S CA 0.674 58.144 58.200 -1.217 0.000 0.949 422 S CB -0.445 61.951 63.200 -1.339 0.000 0.766 422 S HN 0.207 nan 8.310 nan 0.000 0.517 423 K N 1.535 121.746 120.400 -0.314 0.000 2.296 423 K HA 0.573 4.896 4.320 0.005 0.000 0.257 423 K C -1.218 175.441 176.600 0.099 0.000 1.088 423 K CA -0.241 56.000 56.287 -0.077 0.000 0.980 423 K CB 1.062 33.556 32.500 -0.009 0.000 1.430 423 K HN 0.217 nan 8.250 nan 0.000 0.441 424 L N 1.845 123.116 121.223 0.079 0.000 2.476 424 L HA 0.333 4.676 4.340 0.005 0.000 0.269 424 L C -1.434 175.421 176.870 -0.026 0.000 0.965 424 L CA -0.600 54.322 54.840 0.137 0.000 0.845 424 L CB 2.009 44.219 42.059 0.252 0.000 1.259 424 L HN 0.359 nan 8.230 nan 0.000 0.403 425 Q N 3.026 122.769 119.800 -0.095 0.000 2.294 425 Q HA 0.566 4.909 4.340 0.005 0.000 0.257 425 Q C -1.516 174.158 176.000 -0.542 0.000 0.955 425 Q CA -0.058 55.523 55.803 -0.370 0.000 0.936 425 Q CB 1.262 29.719 28.738 -0.469 0.000 1.188 425 Q HN 0.535 nan 8.270 nan 0.000 0.420 426 V N 5.958 125.534 119.914 -0.563 0.000 2.370 426 V HA 0.446 4.569 4.120 0.005 0.000 0.283 426 V C -0.756 174.972 176.094 -0.611 0.000 1.023 426 V CA -0.582 61.447 62.300 -0.453 0.000 0.857 426 V CB 0.647 32.322 31.823 -0.248 0.000 0.985 426 V HN 0.637 nan 8.190 nan 0.000 0.443 427 F N 2.503 122.312 119.950 -0.236 0.000 2.411 427 F HA 0.401 4.931 4.527 0.005 0.000 0.352 427 F C 0.424 176.048 175.800 -0.293 0.000 1.123 427 F CA -0.950 56.908 58.000 -0.237 0.000 1.044 427 F CB 1.285 40.151 39.000 -0.224 0.000 1.135 427 F HN 0.418 nan 8.300 nan 0.000 0.461 428 D N 3.231 123.584 120.400 -0.078 0.000 2.393 428 D HA 0.359 5.002 4.640 0.005 0.000 0.232 428 D C 0.068 176.195 176.300 -0.288 0.000 1.192 428 D CA 0.069 53.956 54.000 -0.188 0.000 0.882 428 D CB 1.108 41.838 40.800 -0.117 0.000 1.038 428 D HN 0.610 nan 8.370 nan 0.000 0.499 429 A N 4.588 127.068 122.820 -0.566 0.000 2.708 429 A HA 0.165 4.487 4.320 0.005 0.000 0.293 429 A C 1.565 178.888 177.584 -0.434 0.000 1.303 429 A CA -0.393 51.088 52.037 -0.927 0.000 0.949 429 A CB -0.047 17.936 19.000 -1.694 0.000 1.121 429 A HN 0.525 nan 8.150 nan 0.000 0.542 430 R N 0.472 120.824 120.500 -0.248 0.000 2.307 430 R HA -0.061 4.282 4.340 0.005 0.000 0.199 430 R C 0.624 176.880 176.300 -0.073 0.000 1.000 430 R CA 1.123 57.137 56.100 -0.143 0.000 1.023 430 R CB 0.094 30.345 30.300 -0.082 0.000 0.908 430 R HN 0.663 nan 8.270 nan 0.000 0.473 431 D N -0.660 119.732 120.400 -0.013 0.000 2.339 431 D HA -0.055 4.588 4.640 0.005 0.000 0.217 431 D C 0.278 176.660 176.300 0.137 0.000 1.050 431 D CA -0.256 53.785 54.000 0.068 0.000 0.856 431 D CB -0.514 40.347 40.800 0.102 0.000 0.922 431 D HN -0.022 nan 8.370 nan 0.000 0.518 432 C N 1.572 120.953 119.300 0.135 0.000 2.637 432 C HA 0.413 4.875 4.460 0.005 0.000 0.418 432 C C 1.839 177.004 174.990 0.292 0.000 1.319 432 C CA 0.789 59.970 59.018 0.273 0.000 1.949 432 C CB -0.132 27.815 27.740 0.346 0.000 2.639 432 C HN 0.558 nan 8.230 nan 0.000 0.594 433 T N 0.361 115.126 114.554 0.351 0.000 2.986 433 T HA 0.263 4.616 4.350 0.005 0.000 0.264 433 T C 0.301 175.177 174.700 0.293 0.000 0.964 433 T CA 0.584 62.910 62.100 0.377 0.000 0.895 433 T CB -0.086 68.921 68.868 0.233 0.000 1.163 433 T HN 0.879 nan 8.240 nan 0.000 0.517 434 T N -1.771 112.938 114.554 0.258 0.000 2.883 434 T HA 0.799 5.152 4.350 0.005 0.000 0.296 434 T C 1.402 176.190 174.700 0.146 0.000 1.117 434 T CA -0.203 61.997 62.100 0.166 0.000 1.006 434 T CB 1.504 70.480 68.868 0.180 0.000 1.191 434 T HN 0.083 nan 8.240 nan 0.000 0.508 435 A N 0.344 123.224 122.820 0.099 0.000 1.940 435 A HA -0.078 4.245 4.320 0.005 0.000 0.219 435 A C 1.974 179.493 177.584 -0.109 0.000 1.176 435 A CA 2.034 54.097 52.037 0.043 0.000 0.631 435 A CB -1.509 17.586 19.000 0.158 0.000 0.814 435 A HN 1.016 nan 8.150 nan 0.000 0.446 436 H N -0.863 118.223 119.070 0.026 0.000 2.387 436 H HA -0.005 4.554 4.556 0.005 0.000 0.299 436 H C 2.382 177.685 175.328 -0.042 0.000 1.090 436 H CA 1.530 57.529 56.048 -0.082 0.000 1.332 436 H CB -0.291 29.553 29.762 0.137 0.000 1.386 436 H HN 0.492 nan 8.280 nan 0.000 0.516 437 G N 0.018 108.928 108.800 0.183 0.000 2.440 437 G HA2 -0.282 3.680 3.960 0.005 0.000 0.218 437 G HA3 -0.282 3.680 3.960 0.005 0.000 0.218 437 G C 1.618 176.663 174.900 0.241 0.000 1.154 437 G CA 1.054 46.270 45.100 0.194 0.000 0.767 437 G HN 0.299 nan 8.290 nan 0.000 0.552 438 M N -0.629 119.056 119.600 0.141 0.000 2.132 438 M HA 0.093 4.576 4.480 0.005 0.000 0.263 438 M C 2.267 178.630 176.300 0.104 0.000 1.065 438 M CA 1.100 56.459 55.300 0.098 0.000 1.122 438 M CB -0.331 32.114 32.600 -0.259 0.000 1.365 438 M HN 0.315 nan 8.290 nan 0.000 0.411 439 F N 1.204 120.955 119.950 -0.331 0.000 2.095 439 F HA -0.307 4.223 4.527 0.005 0.000 0.298 439 F C 2.098 177.800 175.800 -0.163 0.000 1.104 439 F CA 1.929 59.675 58.000 -0.425 0.000 1.232 439 F CB -0.250 38.098 39.000 -1.086 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.278 118.269 118.700 -0.256 0.000 2.069 440 N HA -0.271 4.471 4.740 0.005 0.000 0.191 440 N C 1.804 177.149 175.510 -0.275 0.000 1.031 440 N CA 2.176 55.023 53.050 -0.338 0.000 0.852 440 N CB -0.803 37.549 38.487 -0.224 0.000 1.018 440 N HN 0.503 nan 8.380 nan 0.000 0.423 441 Y N 0.499 120.752 120.300 -0.079 0.000 2.128 441 Y HA -0.121 4.432 4.550 0.005 0.000 0.284 441 Y C 2.234 178.077 175.900 -0.096 0.000 1.154 441 Y CA 1.252 59.319 58.100 -0.055 0.000 1.149 441 Y CB -0.140 38.398 38.460 0.130 0.000 0.976 441 Y HN 0.128 nan 8.280 nan 0.000 0.505 442 I N -1.454 119.192 120.570 0.128 0.000 2.286 442 I HA -0.362 3.810 4.170 0.005 0.000 0.248 442 I C 2.281 178.341 176.117 -0.096 0.000 1.115 442 I CA 0.922 62.239 61.300 0.028 0.000 1.392 442 I CB -0.544 37.482 38.000 0.044 0.000 1.065 442 I HN 0.351 nan 8.210 nan 0.000 0.418 443 C N 0.817 119.959 119.300 -0.263 0.000 2.429 443 C HA -0.128 4.335 4.460 0.005 0.000 0.277 443 C C 2.609 177.507 174.990 -0.154 0.000 1.262 443 C CA 0.773 59.629 59.018 -0.270 0.000 1.733 443 C CB -1.390 26.063 27.740 -0.478 0.000 2.010 443 C HN 0.554 nan 8.230 nan 0.000 0.483 444 N N -0.069 118.520 118.700 -0.186 0.000 2.223 444 N HA -0.146 4.597 4.740 0.005 0.000 0.185 444 N C 1.447 176.862 175.510 -0.159 0.000 1.016 444 N CA 1.383 54.317 53.050 -0.192 0.000 0.863 444 N CB -0.787 37.520 38.487 -0.300 0.000 0.983 444 N HN 0.772 nan 8.380 nan 0.000 0.429 445 H N 0.304 119.219 119.070 -0.258 0.000 2.326 445 H HA 0.012 4.570 4.556 0.005 0.000 0.301 445 H C 1.862 177.204 175.328 0.022 0.000 1.081 445 H CA 1.290 57.245 56.048 -0.154 0.000 1.334 445 H CB 0.175 29.886 29.762 -0.086 0.000 1.385 445 H HN -0.115 nan 8.280 nan 0.000 0.504 446 V N 1.038 121.078 119.914 0.209 0.000 2.343 446 V HA -0.251 3.871 4.120 0.005 0.000 0.247 446 V C 2.492 178.666 176.094 0.132 0.000 1.051 446 V CA 2.242 64.633 62.300 0.152 0.000 1.036 446 V CB -0.518 31.321 31.823 0.026 0.000 0.654 446 V HN 0.408 nan 8.190 nan 0.000 0.451 447 K N -0.863 119.584 120.400 0.079 0.000 2.025 447 K HA -0.234 4.089 4.320 0.005 0.000 0.207 447 K C 2.266 178.924 176.600 0.096 0.000 1.049 447 K CA 1.940 58.263 56.287 0.060 0.000 0.933 447 K CB -0.381 32.131 32.500 0.020 0.000 0.714 447 K HN 0.529 nan 8.250 nan 0.000 0.438 448 Y N 0.633 120.943 120.300 0.017 0.000 2.145 448 Y HA -0.212 4.341 4.550 0.005 0.000 0.286 448 Y C 1.967 177.926 175.900 0.099 0.000 1.145 448 Y CA 1.845 59.981 58.100 0.059 0.000 1.148 448 Y CB -0.422 38.091 38.460 0.089 0.000 0.981 448 Y HN 0.154 nan 8.280 nan 0.000 0.507 449 A N -0.631 122.355 122.820 0.277 0.000 1.933 449 A HA -0.162 4.161 4.320 0.005 0.000 0.218 449 A C 2.192 179.840 177.584 0.105 0.000 1.175 449 A CA 2.190 54.354 52.037 0.212 0.000 0.628 449 A CB -1.307 17.903 19.000 0.350 0.000 0.814 449 A HN 0.534 nan 8.150 nan 0.000 0.444 450 T N -0.225 114.389 114.554 0.101 0.000 2.737 450 T HA -0.119 4.234 4.350 0.005 0.000 0.265 450 T C 1.098 175.804 174.700 0.010 0.000 1.038 450 T CA 1.321 63.467 62.100 0.076 0.000 1.144 450 T CB -0.422 68.489 68.868 0.072 0.000 0.866 450 T HN 0.654 nan 8.240 nan 0.000 0.434 451 N N 1.072 119.746 118.700 -0.043 0.000 2.714 451 N HA -0.224 4.519 4.740 0.005 0.000 0.252 451 N C -0.248 175.232 175.510 -0.050 0.000 1.014 451 N CA 0.730 53.728 53.050 -0.088 0.000 0.735 451 N CB -1.540 36.852 38.487 -0.158 0.000 0.924 451 N HN 0.558 nan 8.380 nan 0.000 0.540 452 K N -2.255 118.129 120.400 -0.026 0.000 3.020 452 K HA -0.236 4.086 4.320 0.005 0.000 0.266 452 K C 1.098 177.681 176.600 -0.029 0.000 1.067 452 K CA 1.160 57.433 56.287 -0.024 0.000 0.780 452 K CB -1.606 30.876 32.500 -0.029 0.000 1.220 452 K HN 0.939 nan 8.250 nan 0.000 0.483 453 G N 0.299 109.089 108.800 -0.017 0.000 2.307 453 G HA2 -0.320 3.642 3.960 0.005 0.000 0.210 453 G HA3 -0.320 3.642 3.960 0.005 0.000 0.210 453 G C -0.108 174.776 174.900 -0.027 0.000 1.005 453 G CA 0.070 45.158 45.100 -0.021 0.000 0.634 453 G HN 0.457 nan 8.290 nan 0.000 0.496 454 N N 1.378 120.049 118.700 -0.048 0.000 3.034 454 N HA 0.429 5.172 4.740 0.005 0.000 0.265 454 N C 0.200 175.676 175.510 -0.057 0.000 1.166 454 N CA -0.695 52.308 53.050 -0.078 0.000 1.081 454 N CB -0.101 38.335 38.487 -0.084 0.000 1.378 454 N HN 0.137 nan 8.380 nan 0.000 0.520 455 L N 2.269 123.490 121.223 -0.004 0.000 2.543 455 L HA 0.048 4.390 4.340 0.005 0.000 0.285 455 L C 0.696 177.678 176.870 0.187 0.000 1.236 455 L CA 1.043 55.955 54.840 0.121 0.000 0.871 455 L CB 0.184 42.411 42.059 0.280 0.000 1.121 455 L HN 0.403 nan 8.230 nan 0.000 0.501 456 R N 1.161 121.786 120.500 0.208 0.000 2.621 456 R HA 0.440 4.783 4.340 0.005 0.000 0.292 456 R C -0.541 175.947 176.300 0.313 0.000 0.969 456 R CA -0.720 55.538 56.100 0.263 0.000 0.887 456 R CB 1.725 32.058 30.300 0.054 0.000 1.180 456 R HN 0.569 nan 8.270 nan 0.000 0.450 457 S N 1.397 117.283 115.700 0.311 0.000 2.549 457 S HA 0.397 4.870 4.470 0.005 0.000 0.286 457 S C -0.282 174.389 174.600 0.118 0.000 1.314 457 S CA 0.003 58.278 58.200 0.125 0.000 1.062 457 S CB 0.966 64.218 63.200 0.085 0.000 0.865 457 S HN 0.681 nan 8.310 nan 0.000 0.498 458 A N 2.759 125.598 122.820 0.033 0.000 2.612 458 A HA 0.817 5.140 4.320 0.005 0.000 0.293 458 A C -1.299 176.271 177.584 -0.023 0.000 1.075 458 A CA -0.659 51.334 52.037 -0.073 0.000 0.680 458 A CB 1.169 20.087 19.000 -0.135 0.000 1.279 458 A HN 0.796 nan 8.150 nan 0.000 0.411 459 I N 0.327 120.883 120.570 -0.023 0.000 2.752 459 I HA 0.647 4.820 4.170 0.005 0.000 0.295 459 I C -1.191 174.997 176.117 0.119 0.000 1.219 459 I CA -0.120 61.275 61.300 0.158 0.000 1.030 459 I CB 2.429 40.492 38.000 0.105 0.000 1.259 459 I HN 0.611 nan 8.210 nan 0.000 0.423 460 T N 7.771 122.414 114.554 0.149 0.000 2.792 460 T HA 0.579 4.932 4.350 0.005 0.000 0.280 460 T C -0.383 174.091 174.700 -0.376 0.000 0.990 460 T CA -0.262 61.765 62.100 -0.121 0.000 0.960 460 T CB 0.950 69.715 68.868 -0.172 0.000 0.939 460 T HN 0.297 nan 8.240 nan 0.000 0.439 461 I N 4.036 124.309 120.570 -0.495 0.000 2.354 461 I HA 0.416 4.589 4.170 0.005 0.000 0.286 461 I C -0.537 175.264 176.117 -0.527 0.000 1.007 461 I CA -0.706 60.323 61.300 -0.451 0.000 1.167 461 I CB 0.778 38.491 38.000 -0.478 0.000 1.320 461 I HN 0.454 nan 8.210 nan 0.000 0.458 462 F N 6.372 126.231 119.950 -0.152 0.000 2.362 462 F HA 0.448 4.977 4.527 0.005 0.000 0.311 462 F C -1.879 173.783 175.800 -0.231 0.000 1.161 462 F CA -2.384 55.452 58.000 -0.273 0.000 1.085 462 F CB -0.175 38.693 39.000 -0.220 0.000 1.311 462 F HN 0.220 nan 8.300 nan 0.000 0.524 463 P HA -0.037 nan 4.420 nan 0.000 0.263 463 P C -0.959 176.309 177.300 -0.053 0.000 1.175 463 P CA 0.010 62.939 63.100 -0.284 0.000 0.761 463 P CB 0.172 31.464 31.700 -0.681 0.000 0.794 464 Q N 3.361 123.110 119.800 -0.084 0.000 2.454 464 Q HA 0.131 4.474 4.340 0.005 0.000 0.247 464 Q C 0.162 176.053 176.000 -0.181 0.000 1.028 464 Q CA -0.544 55.005 55.803 -0.424 0.000 0.910 464 Q CB 0.793 29.005 28.738 -0.878 0.000 1.276 464 Q HN 0.339 nan 8.270 nan 0.000 0.489 465 R N 0.450 120.836 120.500 -0.190 0.000 2.643 465 R HA 0.028 4.370 4.340 0.005 0.000 0.270 465 R C 0.220 176.475 176.300 -0.074 0.000 1.061 465 R CA 0.999 57.064 56.100 -0.058 0.000 1.107 465 R CB 0.571 30.833 30.300 -0.065 0.000 0.999 465 R HN 0.990 nan 8.270 nan 0.000 0.460 466 T N -1.013 113.538 114.554 -0.005 0.000 3.479 466 T HA 0.013 4.366 4.350 0.005 0.000 0.197 466 T C 0.846 175.545 174.700 -0.002 0.000 0.912 466 T CA 0.207 62.294 62.100 -0.022 0.000 1.281 466 T CB -0.282 68.570 68.868 -0.027 0.000 1.588 466 T HN 0.709 nan 8.240 nan 0.000 0.389 467 D N 1.042 121.461 120.400 0.032 0.000 2.340 467 D HA 0.292 4.934 4.640 0.005 0.000 0.217 467 D C 1.561 177.902 176.300 0.069 0.000 1.081 467 D CA 0.492 54.521 54.000 0.048 0.000 0.842 467 D CB -0.459 40.376 40.800 0.058 0.000 0.934 467 D HN 0.963 nan 8.370 nan 0.000 0.511 468 G N 0.878 109.721 108.800 0.072 0.000 2.168 468 G HA2 -0.375 3.588 3.960 0.005 0.000 0.263 468 G HA3 -0.375 3.588 3.960 0.005 0.000 0.263 468 G C 0.913 175.845 174.900 0.054 0.000 0.977 468 G CA 0.612 45.742 45.100 0.051 0.000 0.659 468 G HN 0.483 nan 8.290 nan 0.000 0.533 469 K N -1.003 119.468 120.400 0.118 0.000 2.402 469 K HA 0.265 4.588 4.320 0.005 0.000 0.204 469 K C 0.692 177.187 176.600 -0.176 0.000 1.056 469 K CA 0.127 56.420 56.287 0.010 0.000 1.069 469 K CB 0.485 33.011 32.500 0.044 0.000 0.888 469 K HN 0.464 nan 8.250 nan 0.000 0.546 470 H N 0.152 119.227 119.070 0.009 0.000 2.649 470 H HA 0.172 4.731 4.556 0.005 0.000 0.258 470 H C -0.960 174.375 175.328 0.011 0.000 1.165 470 H CA -0.860 55.189 56.048 0.002 0.000 1.006 470 H CB 0.184 29.966 29.762 0.033 0.000 1.743 470 H HN 0.000 nan 8.280 nan 0.000 0.609 471 D N 0.487 120.940 120.400 0.087 0.000 2.506 471 D HA -0.052 4.591 4.640 0.005 0.000 0.234 471 D C -0.160 176.172 176.300 0.053 0.000 1.143 471 D CA 0.748 54.819 54.000 0.120 0.000 0.871 471 D CB 0.414 41.259 40.800 0.075 0.000 1.190 471 D HN 0.110 nan 8.370 nan 0.000 0.459 472 F N 2.261 122.240 119.950 0.049 0.000 2.408 472 F HA 0.408 4.938 4.527 0.005 0.000 0.344 472 F C 0.860 176.681 175.800 0.036 0.000 1.112 472 F CA -0.366 57.644 58.000 0.016 0.000 1.096 472 F CB 0.925 39.932 39.000 0.012 0.000 1.129 472 F HN -0.127 nan 8.300 nan 0.000 0.486 473 R N 2.011 122.602 120.500 0.151 0.000 2.651 473 R HA 0.551 4.893 4.340 0.005 0.000 0.278 473 R C -1.683 174.750 176.300 0.220 0.000 1.010 473 R CA -0.982 55.223 56.100 0.174 0.000 0.896 473 R CB 2.142 32.531 30.300 0.149 0.000 1.211 473 R HN 0.345 nan 8.270 nan 0.000 0.456 474 V N 3.225 123.257 119.914 0.196 0.000 2.311 474 V HA 0.138 4.261 4.120 0.005 0.000 0.275 474 V C 0.400 176.663 176.094 0.282 0.000 1.022 474 V CA -0.510 61.909 62.300 0.200 0.000 0.830 474 V CB 1.019 32.911 31.823 0.115 0.000 1.012 474 V HN 0.732 nan 8.190 nan 0.000 0.452 475 W N 2.435 123.775 121.300 0.067 0.000 2.392 475 W HA -0.063 4.600 4.660 0.005 0.000 0.279 475 W C 1.081 177.619 176.519 0.032 0.000 1.225 475 W CA 0.014 57.471 57.345 0.186 0.000 1.233 475 W CB -0.737 28.962 29.460 0.399 0.000 1.122 475 W HN 0.517 nan 8.180 nan 0.000 0.561 476 N N -0.090 118.627 118.700 0.027 0.000 2.453 476 N HA 0.026 4.769 4.740 0.005 0.000 0.253 476 N C 1.325 176.663 175.510 -0.287 0.000 1.252 476 N CA 0.854 53.610 53.050 -0.491 0.000 0.917 476 N CB 0.691 38.993 38.487 -0.308 0.000 1.117 476 N HN -0.105 nan 8.380 nan 0.000 0.442 477 S N 0.462 115.962 115.700 -0.333 0.000 2.425 477 S HA -0.001 4.472 4.470 0.005 0.000 0.225 477 S C 0.333 174.827 174.600 -0.177 0.000 1.024 477 S CA 0.561 58.658 58.200 -0.172 0.000 0.951 477 S CB 0.090 63.233 63.200 -0.095 0.000 0.796 477 S HN 0.639 nan 8.310 nan 0.000 0.498 478 Q N -0.529 119.149 119.800 -0.204 0.000 2.389 478 Q HA 0.513 4.856 4.340 0.005 0.000 0.277 478 Q C 0.208 176.066 176.000 -0.237 0.000 1.082 478 Q CA -0.496 55.183 55.803 -0.206 0.000 0.810 478 Q CB 2.100 30.762 28.738 -0.127 0.000 1.374 478 Q HN 0.130 nan 8.270 nan 0.000 0.422 479 L N 0.923 122.002 121.223 -0.241 0.000 2.131 479 L HA -0.016 4.327 4.340 0.005 0.000 0.210 479 L C 0.483 177.195 176.870 -0.264 0.000 1.092 479 L CA 1.331 56.044 54.840 -0.213 0.000 0.759 479 L CB -0.077 41.852 42.059 -0.217 0.000 0.903 479 L HN 0.488 nan 8.230 nan 0.000 0.435 480 I N -0.266 120.059 120.570 -0.408 0.000 2.447 480 I HA 0.391 4.564 4.170 0.005 0.000 0.287 480 I C -0.485 175.061 176.117 -0.952 0.000 1.023 480 I CA -0.438 60.460 61.300 -0.670 0.000 1.083 480 I CB 1.753 39.251 38.000 -0.836 0.000 1.245 480 I HN 0.040 nan 8.210 nan 0.000 0.434 481 R N 4.404 124.471 120.500 -0.721 0.000 2.663 481 R HA 0.425 4.768 4.340 0.005 0.000 0.267 481 R C -1.732 174.333 176.300 -0.392 0.000 1.038 481 R CA -1.058 54.737 56.100 -0.509 0.000 0.886 481 R CB 2.278 32.483 30.300 -0.159 0.000 1.249 481 R HN 0.394 nan 8.270 nan 0.000 0.463 482 Y N 0.613 120.948 120.300 0.058 0.000 2.304 482 Y HA 0.400 4.953 4.550 0.004 0.000 0.327 482 Y C 1.051 176.996 175.900 0.075 0.000 1.209 482 Y CA -0.463 57.704 58.100 0.112 0.000 1.299 482 Y CB 1.027 39.616 38.460 0.214 0.000 1.249 482 Y HN 0.637 nan 8.280 nan 0.000 0.519 483 A N 1.699 124.644 122.820 0.209 0.000 2.425 483 A HA 0.548 4.870 4.320 0.005 0.000 0.242 483 A C 0.480 177.956 177.584 -0.179 0.000 1.077 483 A CA 0.274 52.276 52.037 -0.058 0.000 0.781 483 A CB -0.230 18.712 19.000 -0.097 0.000 1.020 483 A HN 0.898 nan 8.150 nan 0.000 0.494 484 G N -0.136 108.450 108.800 -0.356 0.000 2.590 484 G HA2 0.582 4.544 3.960 0.005 0.000 0.310 484 G HA3 0.582 4.544 3.960 0.005 0.000 0.310 484 G C -1.350 173.325 174.900 -0.376 0.000 1.347 484 G CA -0.285 44.668 45.100 -0.245 0.000 0.963 484 G HN 0.533 nan 8.290 nan 0.000 0.494 485 Y N 0.773 121.086 120.300 0.021 0.000 2.376 485 Y HA 0.529 5.082 4.550 0.005 0.000 0.340 485 Y C 0.316 176.212 175.900 -0.006 0.000 0.965 485 Y CA -1.128 56.982 58.100 0.016 0.000 1.078 485 Y CB 2.713 41.183 38.460 0.016 0.000 1.193 485 Y HN 0.438 nan 8.280 nan 0.000 0.452 486 K N 3.023 123.507 120.400 0.140 0.000 2.248 486 K HA 0.267 4.590 4.320 0.005 0.000 0.281 486 K C -0.615 176.023 176.600 0.063 0.000 1.054 486 K CA -0.399 55.931 56.287 0.073 0.000 0.903 486 K CB 0.591 33.117 32.500 0.042 0.000 1.077 486 K HN 0.488 nan 8.250 nan 0.000 0.474 487 Q N 4.782 124.606 119.800 0.040 0.000 2.260 487 Q HA 0.198 4.540 4.340 0.005 0.000 0.242 487 Q C -1.696 174.310 176.000 0.009 0.000 0.932 487 Q CA -2.063 53.750 55.803 0.017 0.000 0.891 487 Q CB 0.842 29.584 28.738 0.005 0.000 1.222 487 Q HN 0.520 nan 8.270 nan 0.000 0.453 488 P HA -0.164 nan 4.420 nan 0.000 0.223 488 P C 0.389 177.688 177.300 -0.002 0.000 1.144 488 P CA 1.179 64.278 63.100 -0.002 0.000 0.783 488 P CB 0.274 31.970 31.700 -0.008 0.000 0.771 489 D N -1.086 119.312 120.400 -0.003 0.000 2.336 489 D HA 0.062 4.705 4.640 0.005 0.000 0.229 489 D C 1.508 177.808 176.300 0.000 0.000 1.061 489 D CA 0.545 54.544 54.000 -0.003 0.000 0.875 489 D CB -0.771 40.026 40.800 -0.006 0.000 0.904 489 D HN 0.257 nan 8.370 nan 0.000 0.525 490 G N 0.147 108.949 108.800 0.004 0.000 2.284 490 G HA2 -0.323 3.640 3.960 0.005 0.000 0.247 490 G HA3 -0.323 3.640 3.960 0.005 0.000 0.247 490 G C 0.553 175.457 174.900 0.007 0.000 1.012 490 G CA 0.558 45.661 45.100 0.006 0.000 0.618 490 G HN 0.872 nan 8.290 nan 0.000 0.521 491 S N -0.155 115.548 115.700 0.005 0.000 2.608 491 S HA 0.651 5.123 4.470 0.005 0.000 0.261 491 S C 0.030 174.635 174.600 0.007 0.000 1.314 491 S CA 0.839 59.041 58.200 0.003 0.000 0.992 491 S CB 1.738 64.938 63.200 -0.001 0.000 0.935 491 S HN 0.769 nan 8.310 nan 0.000 0.564 492 T N 1.654 116.208 114.554 -0.000 0.000 2.861 492 T HA 0.532 4.885 4.350 0.005 0.000 0.287 492 T C -1.030 173.666 174.700 -0.007 0.000 1.003 492 T CA -0.556 61.546 62.100 0.004 0.000 0.977 492 T CB 1.211 70.069 68.868 -0.017 0.000 0.996 492 T HN 0.621 nan 8.240 nan 0.000 0.448 493 L N 3.288 124.540 121.223 0.049 0.000 2.296 493 L HA 0.787 5.130 4.340 0.005 0.000 0.286 493 L C 0.532 177.454 176.870 0.085 0.000 1.023 493 L CA 1.026 55.901 54.840 0.058 0.000 0.812 493 L CB 0.109 42.221 42.059 0.089 0.000 1.223 493 L HN 1.005 nan 8.230 nan 0.000 0.421 494 G N 3.843 112.589 108.800 -0.089 0.000 2.482 494 G HA2 -0.194 3.769 3.960 0.005 0.000 0.214 494 G HA3 -0.194 3.769 3.960 0.005 0.000 0.214 494 G C -0.898 173.719 174.900 -0.472 0.000 1.271 494 G CA -0.096 44.897 45.100 -0.179 0.000 0.944 494 G HN 0.830 nan 8.290 nan 0.000 0.568 495 D N 1.591 121.848 120.400 -0.240 0.000 2.365 495 D HA 0.479 5.122 4.640 0.005 0.000 0.237 495 D C -0.911 175.348 176.300 -0.067 0.000 1.190 495 D CA -1.698 52.202 54.000 -0.168 0.000 0.867 495 D CB 1.306 42.328 40.800 0.369 0.000 1.050 495 D HN -0.006 nan 8.370 nan 0.000 0.491 496 P HA -0.126 nan 4.420 nan 0.000 0.218 496 P C 0.959 178.277 177.300 0.031 0.000 1.146 496 P CA 0.993 64.076 63.100 -0.029 0.000 0.813 496 P CB 0.243 31.927 31.700 -0.027 0.000 0.778 497 A N -0.465 122.403 122.820 0.080 0.000 2.070 497 A HA -0.153 4.170 4.320 0.005 0.000 0.220 497 A C 1.759 179.404 177.584 0.101 0.000 1.159 497 A CA 1.446 53.546 52.037 0.106 0.000 0.656 497 A CB -0.921 18.171 19.000 0.152 0.000 0.800 497 A HN 0.175 nan 8.150 nan 0.000 0.453 498 N N -0.418 118.335 118.700 0.090 0.000 2.230 498 N HA 0.104 4.847 4.740 0.005 0.000 0.202 498 N C 1.253 176.782 175.510 0.032 0.000 1.119 498 N CA 0.337 53.442 53.050 0.092 0.000 0.851 498 N CB 0.488 39.044 38.487 0.114 0.000 0.990 498 N HN 0.216 nan 8.380 nan 0.000 0.497 499 V N 1.360 121.270 119.914 -0.007 0.000 2.252 499 V HA -0.298 3.825 4.120 0.005 0.000 0.249 499 V C 2.651 178.708 176.094 -0.062 0.000 1.056 499 V CA 1.872 64.144 62.300 -0.046 0.000 1.022 499 V CB -0.426 31.387 31.823 -0.018 0.000 0.641 499 V HN 0.383 nan 8.190 nan 0.000 0.445 500 Q N -1.069 118.700 119.800 -0.051 0.000 2.030 500 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 500 Q C 2.234 178.090 176.000 -0.242 0.000 0.986 500 Q CA 2.425 58.148 55.803 -0.133 0.000 0.843 500 Q CB -0.264 28.400 28.738 -0.123 0.000 0.904 500 Q HN 0.630 nan 8.270 nan 0.000 0.420 501 F N 1.084 120.821 119.950 -0.355 0.000 2.126 501 F HA -0.215 4.315 4.527 0.005 0.000 0.299 501 F C 2.193 177.849 175.800 -0.239 0.000 1.096 501 F CA 1.956 59.722 58.000 -0.391 0.000 1.255 501 F CB -0.585 38.270 39.000 -0.242 0.000 0.997 501 F HN 0.030 nan 8.300 nan 0.000 0.479 502 T N 0.251 114.641 114.554 -0.272 0.000 2.684 502 T HA -0.225 4.128 4.350 0.005 0.000 0.267 502 T C 1.737 176.304 174.700 -0.222 0.000 1.036 502 T CA 1.886 63.809 62.100 -0.296 0.000 1.148 502 T CB -0.355 68.375 68.868 -0.231 0.000 0.863 502 T HN 0.401 nan 8.240 nan 0.000 0.436 503 E N 0.544 120.638 120.200 -0.176 0.000 2.058 503 E HA -0.115 4.238 4.350 0.005 0.000 0.194 503 E C 2.216 178.714 176.600 -0.169 0.000 0.997 503 E CA 1.171 57.500 56.400 -0.118 0.000 0.801 503 E CB -0.335 29.301 29.700 -0.106 0.000 0.746 503 E HN 0.474 nan 8.360 nan 0.000 0.450 504 I N 0.793 121.194 120.570 -0.282 0.000 2.151 504 I HA -0.371 3.802 4.170 0.005 0.000 0.243 504 I C 2.549 178.502 176.117 -0.274 0.000 1.080 504 I CA 0.890 62.033 61.300 -0.261 0.000 1.339 504 I CB -0.473 37.348 38.000 -0.299 0.000 1.039 504 I HN 0.294 nan 8.210 nan 0.000 0.409 505 C N 0.848 119.872 119.300 -0.462 0.000 2.413 505 C HA -0.171 4.292 4.460 0.005 0.000 0.276 505 C C 2.762 177.734 174.990 -0.029 0.000 1.236 505 C CA 0.691 59.493 59.018 -0.360 0.000 1.735 505 C CB -0.871 26.504 27.740 -0.607 0.000 2.031 505 C HN 0.427 nan 8.230 nan 0.000 0.474 506 I N 0.365 120.976 120.570 0.069 0.000 2.142 506 I HA -0.297 3.876 4.170 0.005 0.000 0.240 506 I C 2.787 178.914 176.117 0.016 0.000 1.078 506 I CA 1.883 63.263 61.300 0.132 0.000 1.343 506 I CB -0.755 37.317 38.000 0.120 0.000 1.046 506 I HN 0.463 nan 8.210 nan 0.000 0.405 507 Q N 0.541 120.315 119.800 -0.043 0.000 2.197 507 Q HA -0.258 4.085 4.340 0.005 0.000 0.207 507 Q C 1.957 177.905 176.000 -0.086 0.000 0.984 507 Q CA 1.352 57.110 55.803 -0.075 0.000 0.869 507 Q CB 0.085 28.760 28.738 -0.105 0.000 0.906 507 Q HN 0.478 nan 8.270 nan 0.000 0.426 508 Q N -1.322 118.427 119.800 -0.085 0.000 2.472 508 Q HA 0.057 4.400 4.340 0.005 0.000 0.208 508 Q C 1.043 177.002 176.000 -0.068 0.000 0.958 508 Q CA 1.057 56.804 55.803 -0.093 0.000 0.932 508 Q CB 1.000 29.665 28.738 -0.121 0.000 1.007 508 Q HN 0.613 nan 8.270 nan 0.000 0.508 509 G N -0.431 108.354 108.800 -0.026 0.000 2.227 509 G HA2 -0.190 3.773 3.960 0.005 0.000 0.168 509 G HA3 -0.190 3.773 3.960 0.005 0.000 0.168 509 G C -0.555 174.370 174.900 0.042 0.000 1.006 509 G CA -0.344 44.746 45.100 -0.018 0.000 0.684 509 G HN 0.256 nan 8.290 nan 0.000 0.489 510 W N 3.424 124.652 121.300 -0.119 0.000 2.210 510 W HA 0.638 5.301 4.660 0.005 0.000 0.330 510 W C -0.034 176.451 176.519 -0.056 0.000 1.334 510 W CA -0.665 56.623 57.345 -0.095 0.000 1.227 510 W CB 0.784 30.182 29.460 -0.103 0.000 1.178 510 W HN -0.108 nan 8.180 nan 0.000 0.560 511 K N 6.497 126.577 120.400 -0.534 0.000 2.244 511 K HA 0.385 4.708 4.320 0.005 0.000 0.263 511 K C -0.169 175.816 176.600 -1.026 0.000 1.103 511 K CA -0.361 55.597 56.287 -0.549 0.000 0.966 511 K CB 0.259 32.563 32.500 -0.327 0.000 1.429 511 K HN 0.481 nan 8.250 nan 0.000 0.434 512 A N 4.952 127.139 122.820 -1.055 0.000 2.484 512 A HA 0.208 4.531 4.320 0.005 0.000 0.268 512 A C -0.962 176.286 177.584 -0.560 0.000 1.114 512 A CA -0.864 50.470 52.037 -1.173 0.000 0.780 512 A CB 0.066 18.827 19.000 -0.399 0.000 1.061 512 A HN 0.379 nan 8.150 nan 0.000 0.505 513 P HA -0.135 nan 4.420 nan 0.000 0.225 513 P C -0.070 177.101 177.300 -0.215 0.000 1.148 513 P CA 0.291 63.266 63.100 -0.209 0.000 0.779 513 P CB -0.053 31.608 31.700 -0.065 0.000 0.780 514 R N -0.835 119.475 120.500 -0.318 0.000 3.267 514 R HA -0.100 4.242 4.340 0.005 0.000 0.254 514 R C 0.768 176.878 176.300 -0.316 0.000 0.993 514 R CA 0.269 55.931 56.100 -0.730 0.000 0.670 514 R CB -2.469 27.409 30.300 -0.704 0.000 1.125 514 R HN 0.377 nan 8.270 nan 0.000 0.434 515 G N -0.399 108.395 108.800 -0.010 0.000 2.938 515 G HA2 0.425 4.388 3.960 0.005 0.000 0.258 515 G HA3 0.425 4.388 3.960 0.005 0.000 0.258 515 G C 0.239 175.223 174.900 0.139 0.000 1.356 515 G CA -0.443 44.697 45.100 0.066 0.000 1.052 515 G HN 0.226 nan 8.290 nan 0.000 0.550 516 R N -1.776 118.778 120.500 0.090 0.000 2.210 516 R HA 0.245 4.588 4.340 0.005 0.000 0.203 516 R C -0.085 175.968 176.300 -0.411 0.000 1.010 516 R CA 0.609 56.648 56.100 -0.101 0.000 1.008 516 R CB -0.039 30.195 30.300 -0.109 0.000 0.923 516 R HN 0.300 nan 8.270 nan 0.000 0.469 517 F N 1.292 121.295 119.950 0.088 0.000 2.577 517 F HA 0.302 4.832 4.527 0.004 0.000 0.342 517 F C -1.052 174.901 175.800 0.254 0.000 1.479 517 F CA -1.156 56.763 58.000 -0.134 0.000 1.110 517 F CB 0.844 39.556 39.000 -0.479 0.000 1.306 517 F HN -0.187 nan 8.300 nan 0.000 0.554 518 D N 1.669 122.366 120.400 0.496 0.000 2.317 518 D HA 0.168 4.811 4.640 0.005 0.000 0.252 518 D C 0.236 176.855 176.300 0.531 0.000 1.174 518 D CA 0.066 54.380 54.000 0.523 0.000 0.866 518 D CB 2.228 43.379 40.800 0.586 0.000 1.127 518 D HN -0.039 nan 8.370 nan 0.000 0.467 519 V N 3.804 123.965 119.914 0.412 0.000 2.529 519 V HA -0.006 4.117 4.120 0.005 0.000 0.292 519 V C 1.104 177.257 176.094 0.098 0.000 1.028 519 V CA -0.298 62.096 62.300 0.158 0.000 1.074 519 V CB 0.236 32.111 31.823 0.088 0.000 0.958 519 V HN 0.359 nan 8.190 nan 0.000 0.481 520 L N 8.182 129.350 121.223 -0.091 0.000 2.473 520 L HA 0.284 4.627 4.340 0.005 0.000 0.268 520 L C -1.678 174.996 176.870 -0.326 0.000 1.215 520 L CA -1.177 53.462 54.840 -0.336 0.000 0.823 520 L CB 0.665 42.608 42.059 -0.194 0.000 1.099 520 L HN 0.495 nan 8.230 nan 0.000 0.483 521 P HA 0.231 nan 4.420 nan 0.000 0.282 521 P C -1.075 176.144 177.300 -0.135 0.000 1.259 521 P CA -0.587 62.301 63.100 -0.352 0.000 0.826 521 P CB 1.103 32.433 31.700 -0.617 0.000 1.064 522 L N 1.629 122.857 121.223 0.008 0.000 2.349 522 L HA 0.267 4.609 4.340 0.005 0.000 0.275 522 L C 0.406 177.346 176.870 0.117 0.000 1.115 522 L CA -0.742 54.169 54.840 0.118 0.000 0.820 522 L CB 0.544 42.733 42.059 0.217 0.000 1.135 522 L HN 0.260 nan 8.230 nan 0.000 0.445 523 L N 5.872 127.197 121.223 0.170 0.000 2.318 523 L HA 0.519 4.861 4.340 0.005 0.000 0.277 523 L C -0.955 175.931 176.870 0.026 0.000 1.008 523 L CA -0.058 54.812 54.840 0.049 0.000 0.846 523 L CB 0.959 43.093 42.059 0.124 0.000 1.220 523 L HN 0.353 nan 8.230 nan 0.000 0.423 524 L N 4.593 125.805 121.223 -0.018 0.000 2.333 524 L HA 0.580 4.922 4.340 0.005 0.000 0.280 524 L C -0.357 176.418 176.870 -0.158 0.000 1.004 524 L CA -0.586 54.239 54.840 -0.025 0.000 0.820 524 L CB 1.803 43.895 42.059 0.054 0.000 1.247 524 L HN 0.594 nan 8.230 nan 0.000 0.416 525 Q N 2.757 122.464 119.800 -0.155 0.000 2.290 525 Q HA 0.749 5.092 4.340 0.005 0.000 0.259 525 Q C -1.221 174.619 176.000 -0.267 0.000 0.941 525 Q CA -0.572 55.107 55.803 -0.208 0.000 0.912 525 Q CB 2.013 30.719 28.738 -0.053 0.000 1.244 525 Q HN 0.791 nan 8.270 nan 0.000 0.441 526 A N 4.222 126.811 122.820 -0.384 0.000 2.343 526 A HA 0.355 4.678 4.320 0.005 0.000 0.316 526 A C 0.056 177.125 177.584 -0.859 0.000 1.104 526 A CA -0.400 51.169 52.037 -0.780 0.000 0.768 526 A CB 0.750 19.532 19.000 -0.364 0.000 1.213 526 A HN 1.153 nan 8.150 nan 0.000 0.456 527 N N 1.051 118.821 118.700 -1.550 0.000 2.693 527 N HA -0.263 4.480 4.740 0.005 0.000 0.249 527 N C 1.006 176.345 175.510 -0.284 0.000 1.119 527 N CA 1.360 54.043 53.050 -0.611 0.000 0.717 527 N CB -0.585 37.772 38.487 -0.217 0.000 1.071 527 N HN 2.256 nan 8.380 nan 0.000 0.555 528 G N -1.509 107.119 108.800 -0.287 0.000 2.179 528 G HA2 -0.299 3.664 3.960 0.005 0.000 0.260 528 G HA3 -0.299 3.664 3.960 0.005 0.000 0.260 528 G C 0.082 174.926 174.900 -0.094 0.000 0.977 528 G CA 0.436 45.432 45.100 -0.173 0.000 0.641 528 G HN 0.547 nan 8.290 nan 0.000 0.533 529 N N 1.185 119.800 118.700 -0.141 0.000 2.408 529 N HA 0.348 5.090 4.740 0.005 0.000 0.260 529 N C -0.171 175.256 175.510 -0.137 0.000 1.242 529 N CA -0.349 52.647 53.050 -0.090 0.000 0.959 529 N CB 0.359 38.786 38.487 -0.101 0.000 1.201 529 N HN 0.162 nan 8.380 nan 0.000 0.511 530 D N 1.434 121.767 120.400 -0.113 0.000 2.455 530 D HA 0.107 4.750 4.640 0.005 0.000 0.241 530 D C -1.755 174.305 176.300 -0.400 0.000 1.138 530 D CA -0.539 53.280 54.000 -0.302 0.000 0.877 530 D CB 0.108 40.906 40.800 -0.004 0.000 1.187 530 D HN 0.288 nan 8.370 nan 0.000 0.451 531 P HA 0.061 nan 4.420 nan 0.000 0.271 531 P C -0.550 176.512 177.300 -0.396 0.000 1.233 531 P CA -0.040 62.657 63.100 -0.672 0.000 0.789 531 P CB 1.127 32.012 31.700 -1.358 0.000 0.951 532 E N 0.062 120.077 120.200 -0.307 0.000 2.367 532 E HA 0.479 4.832 4.350 0.005 0.000 0.273 532 E C -0.700 175.604 176.600 -0.494 0.000 0.903 532 E CA -0.962 55.218 56.400 -0.367 0.000 0.764 532 E CB 1.706 31.197 29.700 -0.348 0.000 1.252 532 E HN 0.326 nan 8.360 nan 0.000 0.446 533 L N 1.857 122.664 121.223 -0.693 0.000 2.357 533 L HA 0.559 4.902 4.340 0.005 0.000 0.273 533 L C -0.910 175.275 176.870 -1.142 0.000 1.080 533 L CA -0.383 54.080 54.840 -0.629 0.000 0.803 533 L CB 0.392 42.232 42.059 -0.366 0.000 1.174 533 L HN 0.440 nan 8.230 nan 0.000 0.443 534 F N 0.277 120.030 119.950 -0.328 0.000 2.608 534 F HA 0.333 4.863 4.527 0.005 0.000 0.309 534 F C -0.263 175.349 175.800 -0.313 0.000 1.103 534 F CA -0.649 57.018 58.000 -0.555 0.000 0.954 534 F CB 1.818 40.148 39.000 -1.118 0.000 1.267 534 F HN 0.341 nan 8.300 nan 0.000 0.444 535 Q N 3.606 123.364 119.800 -0.071 0.000 2.271 535 Q HA 0.550 4.892 4.340 0.005 0.000 0.258 535 Q C -0.768 175.377 176.000 0.242 0.000 0.936 535 Q CA -0.596 55.264 55.803 0.095 0.000 0.909 535 Q CB 1.342 30.156 28.738 0.127 0.000 1.253 535 Q HN 0.706 nan 8.270 nan 0.000 0.440 536 I N 5.808 126.537 120.570 0.265 0.000 2.618 536 I HA 0.101 4.274 4.170 0.005 0.000 0.284 536 I C -1.953 174.298 176.117 0.223 0.000 1.146 536 I CA -1.894 59.589 61.300 0.305 0.000 1.425 536 I CB 0.544 38.635 38.000 0.153 0.000 1.383 536 I HN 0.461 nan 8.210 nan 0.000 0.562 537 P HA 0.033 nan 4.420 nan 0.000 0.260 537 P C -2.006 175.358 177.300 0.107 0.000 1.185 537 P CA -0.717 62.474 63.100 0.151 0.000 0.763 537 P CB 0.178 31.947 31.700 0.114 0.000 0.776 538 P HA -0.262 nan 4.420 nan 0.000 0.216 538 P C 1.450 178.793 177.300 0.070 0.000 1.157 538 P CA 1.515 64.669 63.100 0.091 0.000 0.880 538 P CB -0.260 31.495 31.700 0.092 0.000 0.791 539 E N -0.755 119.482 120.200 0.061 0.000 2.396 539 E HA -0.175 4.178 4.350 0.005 0.000 0.200 539 E C 1.396 178.019 176.600 0.039 0.000 1.023 539 E CA 1.127 57.554 56.400 0.045 0.000 0.857 539 E CB -0.874 28.850 29.700 0.039 0.000 0.775 539 E HN 0.229 nan 8.360 nan 0.000 0.525 540 L N 0.822 122.071 121.223 0.043 0.000 2.477 540 L HA 0.097 4.440 4.340 0.005 0.000 0.220 540 L C 0.655 177.548 176.870 0.038 0.000 1.106 540 L CA 0.347 55.207 54.840 0.034 0.000 0.851 540 L CB 0.511 42.584 42.059 0.024 0.000 0.994 540 L HN -0.112 nan 8.230 nan 0.000 0.462 541 V N 1.881 121.822 119.914 0.045 0.000 2.338 541 V HA 0.116 4.239 4.120 0.005 0.000 0.255 541 V C 0.141 176.273 176.094 0.062 0.000 1.082 541 V CA -0.660 61.667 62.300 0.046 0.000 0.951 541 V CB 0.638 32.487 31.823 0.042 0.000 1.102 541 V HN 0.014 nan 8.190 nan 0.000 0.489 542 L N 5.958 127.222 121.223 0.068 0.000 2.360 542 L HA 0.399 4.741 4.340 0.005 0.000 0.276 542 L C 0.198 177.114 176.870 0.077 0.000 1.121 542 L CA 0.795 55.667 54.840 0.054 0.000 0.845 542 L CB 0.320 42.406 42.059 0.045 0.000 1.143 542 L HN 0.655 nan 8.230 nan 0.000 0.452 543 E N 3.378 123.600 120.200 0.036 0.000 2.317 543 E HA 0.573 4.926 4.350 0.005 0.000 0.270 543 E C -1.512 175.047 176.600 -0.069 0.000 0.885 543 E CA -0.954 55.470 56.400 0.041 0.000 0.760 543 E CB 2.542 32.297 29.700 0.091 0.000 1.227 543 E HN 0.347 nan 8.360 nan 0.000 0.434 544 V N 3.039 122.887 119.914 -0.111 0.000 2.444 544 V HA 0.322 4.445 4.120 0.005 0.000 0.294 544 V C -2.451 173.610 176.094 -0.056 0.000 1.022 544 V CA -2.094 60.083 62.300 -0.205 0.000 0.850 544 V CB 1.481 32.929 31.823 -0.624 0.000 0.992 544 V HN 0.527 nan 8.190 nan 0.000 0.426 545 P HA 0.287 nan 4.420 nan 0.000 0.276 545 P C -0.753 176.580 177.300 0.055 0.000 1.230 545 P CA -0.212 62.885 63.100 -0.006 0.000 0.776 545 P CB 0.484 32.178 31.700 -0.010 0.000 0.888 546 I N 4.577 125.223 120.570 0.126 0.000 2.315 546 I HA 0.364 4.537 4.170 0.005 0.000 0.291 546 I C 0.937 177.197 176.117 0.239 0.000 1.006 546 I CA -0.367 61.050 61.300 0.195 0.000 1.265 546 I CB 0.253 38.444 38.000 0.320 0.000 1.387 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.019 125.598 120.500 0.132 0.000 2.867 547 R HA 0.510 4.853 4.340 0.005 0.000 0.268 547 R C -1.179 175.093 176.300 -0.047 0.000 1.014 547 R CA -0.696 55.497 56.100 0.155 0.000 0.946 547 R CB 2.116 32.524 30.300 0.180 0.000 1.208 547 R HN 0.564 nan 8.270 nan 0.000 0.477 548 H N 2.271 121.214 119.070 -0.212 0.000 2.457 548 H HA 0.293 4.852 4.556 0.004 0.000 0.335 548 H C -1.746 173.339 175.328 -0.405 0.000 1.115 548 H CA -2.156 53.649 56.048 -0.404 0.000 1.219 548 H CB 2.255 31.764 29.762 -0.421 0.000 1.471 548 H HN 0.352 nan 8.280 nan 0.000 0.491 549 P HA -0.103 nan 4.420 nan 0.000 0.219 549 P C 0.283 177.383 177.300 -0.334 0.000 1.146 549 P CA 1.400 63.937 63.100 -0.938 0.000 0.808 549 P CB 0.705 31.580 31.700 -1.374 0.000 0.779 550 K N -2.473 117.869 120.400 -0.095 0.000 2.435 550 K HA 0.171 4.494 4.320 0.005 0.000 0.199 550 K C 0.152 176.639 176.600 -0.188 0.000 1.153 550 K CA -0.049 56.110 56.287 -0.213 0.000 0.974 550 K CB 0.337 32.625 32.500 -0.353 0.000 0.997 550 K HN 0.012 nan 8.250 nan 0.000 0.547 551 F N 2.015 121.815 119.950 -0.250 0.000 2.391 551 F HA 0.129 4.658 4.527 0.004 0.000 0.359 551 F C 1.112 176.686 175.800 -0.376 0.000 1.122 551 F CA -1.787 55.904 58.000 -0.516 0.000 1.120 551 F CB 1.124 39.440 39.000 -1.140 0.000 1.142 551 F HN -0.002 nan 8.300 nan 0.000 0.483 552 D N 3.373 123.769 120.400 -0.007 0.000 2.347 552 D HA -0.101 4.542 4.640 0.005 0.000 0.213 552 D C 1.700 178.046 176.300 0.076 0.000 0.985 552 D CA 0.572 54.604 54.000 0.054 0.000 0.879 552 D CB 0.036 40.904 40.800 0.114 0.000 0.919 552 D HN 0.588 nan 8.370 nan 0.000 0.526 553 W N -0.712 120.677 121.300 0.148 0.000 2.770 553 W HA 0.079 4.742 4.660 0.004 0.000 0.256 553 W C 1.015 177.579 176.519 0.075 0.000 1.291 553 W CA -0.523 56.861 57.345 0.065 0.000 1.396 553 W CB -1.188 28.256 29.460 -0.026 0.000 1.114 553 W HN -0.102 nan 8.180 nan 0.000 0.637 554 F N 3.854 123.523 119.950 -0.468 0.000 2.091 554 F HA -0.272 4.258 4.527 0.004 0.000 0.299 554 F C 2.737 178.528 175.800 -0.016 0.000 1.103 554 F CA 3.295 61.109 58.000 -0.311 0.000 1.228 554 F CB -0.365 38.444 39.000 -0.317 0.000 0.984 554 F HN -0.111 nan 8.300 nan 0.000 0.477 555 K N -0.553 119.996 120.400 0.249 0.000 2.218 555 K HA -0.207 4.116 4.320 0.005 0.000 0.205 555 K C 1.237 177.911 176.600 0.124 0.000 1.046 555 K CA 1.969 58.373 56.287 0.196 0.000 0.933 555 K CB -0.656 31.932 32.500 0.147 0.000 0.728 555 K HN 0.223 nan 8.250 nan 0.000 0.454 556 D N 1.069 121.539 120.400 0.117 0.000 2.363 556 D HA -0.021 4.622 4.640 0.005 0.000 0.220 556 D C 1.628 177.967 176.300 0.066 0.000 0.994 556 D CA 0.539 54.598 54.000 0.098 0.000 0.890 556 D CB 0.083 40.958 40.800 0.125 0.000 0.906 556 D HN 0.288 nan 8.370 nan 0.000 0.530 557 L N -0.020 121.213 121.223 0.016 0.000 2.551 557 L HA 0.042 4.384 4.340 0.005 0.000 0.228 557 L C 1.411 178.296 176.870 0.025 0.000 1.153 557 L CA 0.365 55.183 54.840 -0.037 0.000 0.851 557 L CB -0.307 41.603 42.059 -0.247 0.000 0.959 557 L HN 0.079 nan 8.230 nan 0.000 0.451 558 G N 0.889 109.719 108.800 0.051 0.000 2.249 558 G HA2 -0.282 3.681 3.960 0.005 0.000 0.273 558 G HA3 -0.282 3.681 3.960 0.005 0.000 0.273 558 G C 0.050 174.974 174.900 0.041 0.000 1.036 558 G CA -0.006 45.135 45.100 0.069 0.000 0.824 558 G HN 0.259 nan 8.290 nan 0.000 0.504 559 L N -0.570 120.657 121.223 0.006 0.000 2.325 559 L HA 0.769 5.112 4.340 0.005 0.000 0.279 559 L C 0.591 177.373 176.870 -0.146 0.000 1.054 559 L CA -0.681 54.108 54.840 -0.084 0.000 0.804 559 L CB 1.681 43.718 42.059 -0.038 0.000 1.200 559 L HN 0.503 nan 8.230 nan 0.000 0.436 560 K N 1.338 121.496 120.400 -0.404 0.000 2.548 560 K HA 0.565 4.888 4.320 0.005 0.000 0.282 560 K C -1.952 174.709 176.600 0.103 0.000 1.006 560 K CA -1.049 55.129 56.287 -0.181 0.000 0.892 560 K CB 2.533 34.829 32.500 -0.341 0.000 1.499 560 K HN 0.572 nan 8.250 nan 0.000 0.433 561 W N 2.017 123.341 121.300 0.040 0.000 3.213 561 W HA 0.308 4.971 4.660 0.005 0.000 0.318 561 W C -1.252 175.400 176.519 0.222 0.000 1.248 561 W CA -0.840 56.611 57.345 0.178 0.000 1.187 561 W CB 1.624 31.071 29.460 -0.022 0.000 1.403 561 W HN 0.722 nan 8.180 nan 0.000 0.556 562 Y N 0.658 120.865 120.300 -0.155 0.000 2.314 562 Y HA 0.516 5.069 4.550 0.005 0.000 0.334 562 Y C 1.044 177.137 175.900 0.322 0.000 1.266 562 Y CA 0.425 58.532 58.100 0.010 0.000 1.391 562 Y CB 0.168 38.522 38.460 -0.177 0.000 1.306 562 Y HN 0.425 nan 8.280 nan 0.000 0.558 563 G N 1.178 110.231 108.800 0.421 0.000 2.683 563 G HA2 0.033 3.995 3.960 0.005 0.000 0.213 563 G HA3 0.033 3.995 3.960 0.005 0.000 0.213 563 G C -0.304 174.963 174.900 0.612 0.000 1.142 563 G CA -0.070 45.336 45.100 0.509 0.000 0.793 563 G HN 0.527 nan 8.290 nan 0.000 0.534 564 L N 2.893 124.449 121.223 0.554 0.000 2.272 564 L HA 0.457 4.799 4.340 0.005 0.000 0.284 564 L C -2.275 174.784 176.870 0.316 0.000 1.045 564 L CA -2.763 52.300 54.840 0.373 0.000 0.842 564 L CB 1.301 43.496 42.059 0.227 0.000 1.224 564 L HN -0.174 nan 8.230 nan 0.000 0.430 565 P HA 0.288 nan 4.420 nan 0.000 0.287 565 P C -1.260 175.956 177.300 -0.140 0.000 1.307 565 P CA -0.287 62.706 63.100 -0.177 0.000 0.777 565 P CB 1.342 32.529 31.700 -0.855 0.000 0.883 566 A N 4.646 127.380 122.820 -0.144 0.000 2.646 566 A HA 0.365 4.688 4.320 0.005 0.000 0.312 566 A C -0.190 177.146 177.584 -0.412 0.000 1.245 566 A CA -0.667 51.205 52.037 -0.276 0.000 0.755 566 A CB 0.587 19.439 19.000 -0.247 0.000 1.132 566 A HN 0.309 nan 8.150 nan 0.000 0.458 567 V N 2.714 122.220 119.914 -0.680 0.000 2.540 567 V HA 0.161 4.284 4.120 0.005 0.000 0.297 567 V C 1.301 176.949 176.094 -0.744 0.000 1.024 567 V CA 1.486 63.329 62.300 -0.762 0.000 1.105 567 V CB 0.993 32.133 31.823 -1.139 0.000 0.938 567 V HN 1.091 nan 8.190 nan 0.000 0.482 568 S N 1.644 117.108 115.700 -0.394 0.000 2.733 568 S HA 0.066 4.539 4.470 0.005 0.000 0.247 568 S C 0.772 175.308 174.600 -0.106 0.000 1.043 568 S CA -0.045 58.017 58.200 -0.230 0.000 1.066 568 S CB -0.065 63.038 63.200 -0.161 0.000 1.045 568 S HN 0.815 nan 8.310 nan 0.000 0.586 569 N N 1.047 119.682 118.700 -0.107 0.000 2.214 569 N HA 0.317 5.060 4.740 0.005 0.000 0.214 569 N C -0.024 175.497 175.510 0.019 0.000 1.132 569 N CA -0.306 52.718 53.050 -0.043 0.000 0.856 569 N CB -0.262 38.189 38.487 -0.060 0.000 1.020 569 N HN 0.376 nan 8.380 nan 0.000 0.509 570 M N 0.490 120.122 119.600 0.052 0.000 2.368 570 M HA 0.351 4.833 4.480 0.005 0.000 0.311 570 M C -0.443 175.971 176.300 0.189 0.000 1.168 570 M CA -0.884 54.497 55.300 0.136 0.000 1.044 570 M CB 2.028 34.745 32.600 0.196 0.000 1.506 570 M HN 0.077 nan 8.290 nan 0.000 0.475 571 L N 2.423 123.751 121.223 0.175 0.000 2.317 571 L HA 0.548 4.891 4.340 0.005 0.000 0.281 571 L C -1.476 175.498 176.870 0.174 0.000 1.024 571 L CA -0.971 53.964 54.840 0.158 0.000 0.810 571 L CB 1.314 43.419 42.059 0.077 0.000 1.240 571 L HN 0.576 nan 8.230 nan 0.000 0.427 572 L N 4.843 126.172 121.223 0.177 0.000 2.262 572 L HA 0.425 4.767 4.340 0.005 0.000 0.288 572 L C -0.406 176.484 176.870 0.034 0.000 1.035 572 L CA 0.155 55.004 54.840 0.014 0.000 0.820 572 L CB 1.198 43.281 42.059 0.039 0.000 1.204 572 L HN 0.706 nan 8.230 nan 0.000 0.424 573 E N 5.787 125.922 120.200 -0.108 0.000 2.146 573 E HA 0.511 4.863 4.350 0.005 0.000 0.282 573 E C -1.339 175.180 176.600 -0.135 0.000 0.989 573 E CA -0.413 55.936 56.400 -0.084 0.000 0.799 573 E CB 0.839 30.485 29.700 -0.090 0.000 1.088 573 E HN 0.714 nan 8.360 nan 0.000 0.397 574 I N 3.771 124.268 120.570 -0.122 0.000 2.478 574 I HA 0.299 4.472 4.170 0.005 0.000 0.287 574 I C 0.705 176.582 176.117 -0.399 0.000 1.042 574 I CA -0.817 60.284 61.300 -0.331 0.000 1.067 574 I CB 2.030 39.819 38.000 -0.352 0.000 1.233 574 I HN 0.888 nan 8.210 nan 0.000 0.431 575 G N 4.248 112.767 108.800 -0.469 0.000 2.416 575 G HA2 -0.131 3.832 3.960 0.005 0.000 0.301 575 G HA3 -0.131 3.832 3.960 0.005 0.000 0.301 575 G C 1.041 175.972 174.900 0.052 0.000 0.985 575 G CA 0.962 45.991 45.100 -0.118 0.000 0.934 575 G HN 1.527 nan 8.290 nan 0.000 0.513 576 G N -1.841 106.947 108.800 -0.019 0.000 2.299 576 G HA2 -0.242 3.721 3.960 0.005 0.000 0.237 576 G HA3 -0.242 3.721 3.960 0.005 0.000 0.237 576 G C 0.608 175.463 174.900 -0.076 0.000 1.027 576 G CA 0.339 45.440 45.100 0.001 0.000 0.619 576 G HN 1.293 nan 8.290 nan 0.000 0.513 577 L N 1.224 122.345 121.223 -0.169 0.000 2.439 577 L HA 0.496 4.839 4.340 0.005 0.000 0.269 577 L C 0.363 176.988 176.870 -0.409 0.000 1.179 577 L CA -0.087 54.537 54.840 -0.360 0.000 0.828 577 L CB 0.627 42.352 42.059 -0.557 0.000 1.106 577 L HN 0.235 nan 8.230 nan 0.000 0.467 578 E N 2.679 122.582 120.200 -0.495 0.000 2.129 578 E HA 0.345 4.698 4.350 0.005 0.000 0.268 578 E C -1.427 174.857 176.600 -0.526 0.000 0.900 578 E CA -0.331 55.848 56.400 -0.367 0.000 0.755 578 E CB 1.355 30.944 29.700 -0.185 0.000 1.117 578 E HN 0.288 nan 8.360 nan 0.000 0.410 579 F N 2.017 121.937 119.950 -0.050 0.000 2.293 579 F HA 0.086 4.615 4.527 0.004 0.000 0.370 579 F C 1.562 177.392 175.800 0.050 0.000 1.090 579 F CA -0.479 57.515 58.000 -0.010 0.000 1.133 579 F CB 1.103 40.078 39.000 -0.040 0.000 1.360 579 F HN 0.433 nan 8.300 nan 0.000 0.489 580 S N 1.388 117.189 115.700 0.168 0.000 2.481 580 S HA 0.204 4.676 4.470 0.005 0.000 0.231 580 S C 0.809 175.532 174.600 0.205 0.000 0.996 580 S CA 0.294 58.586 58.200 0.153 0.000 0.942 580 S CB 0.061 63.325 63.200 0.107 0.000 0.768 580 S HN 0.477 nan 8.310 nan 0.000 0.520 581 A N 0.924 123.921 122.820 0.296 0.000 2.363 581 A HA 0.597 4.919 4.320 0.005 0.000 0.296 581 A C -0.081 177.748 177.584 0.409 0.000 1.237 581 A CA -0.623 51.625 52.037 0.350 0.000 0.773 581 A CB 0.303 19.538 19.000 0.392 0.000 1.153 581 A HN 1.013 nan 8.150 nan 0.000 0.473 582 C N 0.912 120.393 119.300 0.300 0.000 3.327 582 C HA 0.462 4.924 4.460 0.005 0.000 0.192 582 C C -2.597 172.523 174.990 0.216 0.000 1.603 582 C CA -1.825 57.333 59.018 0.234 0.000 1.222 582 C CB -0.381 27.526 27.740 0.279 0.000 1.981 582 C HN 0.588 nan 8.230 nan 0.000 0.563 583 P HA 0.236 nan 4.420 nan 0.000 0.265 583 P C -0.613 176.725 177.300 0.062 0.000 1.187 583 P CA 1.123 64.195 63.100 -0.048 0.000 0.766 583 P CB 0.401 32.044 31.700 -0.096 0.000 0.820 584 F N -0.506 119.384 119.950 -0.100 0.000 2.601 584 F HA 0.736 5.266 4.527 0.004 0.000 0.309 584 F C -0.904 174.811 175.800 -0.142 0.000 1.089 584 F CA -1.207 56.737 58.000 -0.092 0.000 0.940 584 F CB 1.527 40.337 39.000 -0.316 0.000 1.273 584 F HN 0.405 nan 8.300 nan 0.000 0.450 585 S N 0.528 116.334 115.700 0.176 0.000 2.564 585 S HA 0.963 5.436 4.470 0.005 0.000 0.274 585 S C -0.690 173.883 174.600 -0.045 0.000 1.124 585 S CA -0.182 58.048 58.200 0.050 0.000 0.869 585 S CB 1.552 64.859 63.200 0.177 0.000 1.105 585 S HN 1.483 nan 8.310 nan 0.000 0.472 586 G N 0.011 108.733 108.800 -0.131 0.000 3.382 586 G HA2 0.739 4.702 3.960 0.005 0.000 0.183 586 G HA3 0.739 4.702 3.960 0.005 0.000 0.183 586 G C -1.602 173.299 174.900 0.002 0.000 1.246 586 G CA -0.325 44.616 45.100 -0.265 0.000 0.828 586 G HN 1.175 nan 8.290 nan 0.000 0.728 587 W N -1.328 119.979 121.300 0.011 0.000 3.167 587 W HA 0.779 5.442 4.660 0.004 0.000 0.324 587 W C -1.565 174.968 176.519 0.022 0.000 1.230 587 W CA -2.261 55.115 57.345 0.051 0.000 1.184 587 W CB 0.263 29.793 29.460 0.117 0.000 1.414 587 W HN 0.470 nan 8.180 nan 0.000 0.551 588 Y N 2.813 123.296 120.300 0.304 0.000 2.457 588 Y HA 0.210 4.763 4.550 0.004 0.000 0.341 588 Y C 1.022 176.985 175.900 0.105 0.000 1.240 588 Y CA -0.179 57.986 58.100 0.108 0.000 1.437 588 Y CB 0.931 39.361 38.460 -0.049 0.000 1.328 588 Y HN 0.477 nan 8.280 nan 0.000 0.588 589 M N 1.937 121.672 119.600 0.225 0.000 2.300 589 M HA 0.345 4.828 4.480 0.005 0.000 0.348 589 M C 1.166 177.476 176.300 0.016 0.000 1.151 589 M CA -0.025 55.350 55.300 0.124 0.000 1.046 589 M CB 1.358 34.006 32.600 0.079 0.000 1.647 589 M HN 0.866 nan 8.290 nan 0.000 0.451 590 G N 1.272 110.047 108.800 -0.041 0.000 2.556 590 G HA2 -0.320 3.642 3.960 0.005 0.000 0.220 590 G HA3 -0.320 3.642 3.960 0.005 0.000 0.220 590 G C 1.147 175.926 174.900 -0.202 0.000 1.156 590 G CA 1.841 46.843 45.100 -0.163 0.000 0.766 590 G HN 0.893 nan 8.290 nan 0.000 0.583 591 T N -0.735 113.749 114.554 -0.116 0.000 2.929 591 T HA -0.040 4.313 4.350 0.005 0.000 0.271 591 T C 1.925 176.490 174.700 -0.227 0.000 1.085 591 T CA 1.677 63.662 62.100 -0.192 0.000 1.125 591 T CB -0.292 68.433 68.868 -0.238 0.000 0.874 591 T HN 0.568 nan 8.240 nan 0.000 0.494 592 E N 0.862 120.950 120.200 -0.186 0.000 2.150 592 E HA 0.000 4.353 4.350 0.005 0.000 0.193 592 E C 1.985 178.347 176.600 -0.397 0.000 0.985 592 E CA 1.213 57.513 56.400 -0.165 0.000 0.814 592 E CB -0.270 29.477 29.700 0.078 0.000 0.752 592 E HN 0.618 nan 8.360 nan 0.000 0.466 593 I N 0.121 120.289 120.570 -0.670 0.000 2.499 593 I HA 0.002 4.174 4.170 0.005 0.000 0.243 593 I C 2.565 178.106 176.117 -0.961 0.000 1.085 593 I CA 0.792 61.394 61.300 -1.163 0.000 1.422 593 I CB -0.468 36.628 38.000 -1.507 0.000 1.165 593 I HN 0.069 nan 8.210 nan 0.000 0.440 594 G N 0.657 109.103 108.800 -0.589 0.000 2.443 594 G HA2 -0.089 3.873 3.960 0.005 0.000 0.219 594 G HA3 -0.089 3.873 3.960 0.005 0.000 0.219 594 G C 1.529 176.357 174.900 -0.119 0.000 1.131 594 G CA 0.892 45.840 45.100 -0.255 0.000 0.775 594 G HN 0.212 nan 8.290 nan 0.000 0.547 595 V N 0.113 119.915 119.914 -0.185 0.000 2.502 595 V HA 0.088 4.211 4.120 0.005 0.000 0.234 595 V C 2.721 178.749 176.094 -0.109 0.000 1.072 595 V CA 0.744 62.969 62.300 -0.125 0.000 1.094 595 V CB -0.287 31.435 31.823 -0.169 0.000 0.761 595 V HN 0.095 nan 8.190 nan 0.000 0.489 596 R N 1.091 121.495 120.500 -0.160 0.000 2.056 596 R HA -0.018 4.324 4.340 0.005 0.000 0.227 596 R C 2.033 178.279 176.300 -0.089 0.000 1.149 596 R CA 1.420 57.448 56.100 -0.119 0.000 0.937 596 R CB -1.470 28.750 30.300 -0.135 0.000 0.835 596 R HN 0.450 nan 8.270 nan 0.000 0.430 597 N N 0.492 119.050 118.700 -0.236 0.000 2.149 597 N HA -0.155 4.588 4.740 0.005 0.000 0.188 597 N C 1.899 177.425 175.510 0.027 0.000 1.019 597 N CA 1.367 54.266 53.050 -0.252 0.000 0.857 597 N CB -0.326 37.609 38.487 -0.920 0.000 0.997 597 N HN 0.452 nan 8.380 nan 0.000 0.426 598 Y N -1.030 119.189 120.300 -0.135 0.000 2.343 598 Y HA 0.078 4.631 4.550 0.004 0.000 0.294 598 Y C 1.937 177.888 175.900 0.086 0.000 1.122 598 Y CA 0.113 58.217 58.100 0.006 0.000 1.173 598 Y CB 0.290 38.728 38.460 -0.036 0.000 1.077 598 Y HN 0.048 nan 8.280 nan 0.000 0.542 599 C N -0.424 118.992 119.300 0.193 0.000 2.799 599 C HA 0.128 4.591 4.460 0.005 0.000 0.267 599 C C 0.351 175.386 174.990 0.076 0.000 1.257 599 C CA -0.693 58.399 59.018 0.123 0.000 1.702 599 C CB -0.948 26.837 27.740 0.076 0.000 1.934 599 C HN 0.254 nan 8.230 nan 0.000 0.594 600 D N 1.369 121.809 120.400 0.068 0.000 2.423 600 D HA 0.005 4.648 4.640 0.005 0.000 0.238 600 D C 0.853 177.193 176.300 0.067 0.000 1.142 600 D CA 0.492 54.519 54.000 0.044 0.000 0.884 600 D CB 0.339 41.163 40.800 0.040 0.000 1.199 600 D HN 0.368 nan 8.370 nan 0.000 0.438 601 N N -0.200 118.527 118.700 0.045 0.000 2.309 601 N HA -0.108 4.634 4.740 0.005 0.000 0.182 601 N C 0.687 176.228 175.510 0.053 0.000 1.018 601 N CA 0.528 53.608 53.050 0.051 0.000 0.876 601 N CB 0.190 38.699 38.487 0.037 0.000 0.972 601 N HN 0.125 nan 8.380 nan 0.000 0.434 602 S N -0.017 115.713 115.700 0.050 0.000 2.660 602 S HA 0.232 4.704 4.470 0.005 0.000 0.227 602 S C 0.650 175.289 174.600 0.065 0.000 0.948 602 S CA -0.083 58.146 58.200 0.048 0.000 0.948 602 S CB 0.295 63.520 63.200 0.042 0.000 0.779 602 S HN 0.199 nan 8.310 nan 0.000 0.487 603 R N -0.059 120.501 120.500 0.099 0.000 2.618 603 R HA 0.377 4.720 4.340 0.005 0.000 0.108 603 R C 0.662 177.050 176.300 0.145 0.000 1.220 603 R CA -0.389 55.810 56.100 0.165 0.000 1.020 603 R CB -0.958 29.494 30.300 0.254 0.000 0.950 603 R HN 0.181 nan 8.270 nan 0.000 0.397 604 Y N 1.496 121.903 120.300 0.178 0.000 2.516 604 Y HA 0.093 4.646 4.550 0.004 0.000 0.291 604 Y C 0.438 176.403 175.900 0.109 0.000 1.131 604 Y CA 0.570 58.768 58.100 0.162 0.000 1.281 604 Y CB -0.391 38.216 38.460 0.245 0.000 1.013 604 Y HN 0.522 nan 8.280 nan 0.000 0.554 605 N N 1.087 119.928 118.700 0.234 0.000 2.650 605 N HA -0.218 4.524 4.740 0.005 0.000 0.272 605 N C 0.450 176.049 175.510 0.149 0.000 1.058 605 N CA 0.349 53.492 53.050 0.155 0.000 0.765 605 N CB -0.875 37.674 38.487 0.103 0.000 0.902 605 N HN 0.598 nan 8.380 nan 0.000 0.551 606 I N -1.830 118.836 120.570 0.159 0.000 3.956 606 I HA 0.109 4.282 4.170 0.005 0.000 0.333 606 I C 1.559 177.756 176.117 0.134 0.000 1.302 606 I CA -0.453 60.915 61.300 0.114 0.000 1.122 606 I CB 0.046 38.071 38.000 0.042 0.000 1.013 606 I HN 0.253 nan 8.210 nan 0.000 0.405 607 L N 1.172 122.493 121.223 0.164 0.000 2.013 607 L HA -0.187 4.156 4.340 0.005 0.000 0.212 607 L C 2.608 179.668 176.870 0.318 0.000 1.073 607 L CA 1.918 56.886 54.840 0.213 0.000 0.753 607 L CB -0.375 41.778 42.059 0.156 0.000 0.890 607 L HN 0.396 nan 8.230 nan 0.000 0.432 608 E N -0.410 119.960 120.200 0.284 0.000 2.015 608 E HA -0.276 4.077 4.350 0.005 0.000 0.191 608 E C 2.060 178.694 176.600 0.056 0.000 0.991 608 E CA 1.186 57.707 56.400 0.202 0.000 0.802 608 E CB -0.078 29.687 29.700 0.108 0.000 0.759 608 E HN 0.400 nan 8.360 nan 0.000 0.447 609 E N 0.602 120.822 120.200 0.033 0.000 2.130 609 E HA -0.214 4.139 4.350 0.005 0.000 0.196 609 E C 2.017 178.591 176.600 -0.043 0.000 0.998 609 E CA 1.280 57.662 56.400 -0.030 0.000 0.806 609 E CB 0.149 29.838 29.700 -0.017 0.000 0.738 609 E HN 0.060 nan 8.360 nan 0.000 0.459 610 V N 0.704 120.650 119.914 0.053 0.000 2.548 610 V HA -0.165 3.957 4.120 0.005 0.000 0.249 610 V C 2.324 178.474 176.094 0.093 0.000 1.055 610 V CA 1.471 63.852 62.300 0.134 0.000 1.065 610 V CB -0.378 31.588 31.823 0.237 0.000 0.681 610 V HN 0.412 nan 8.190 nan 0.000 0.462 611 A N -0.006 122.877 122.820 0.105 0.000 1.897 611 A HA -0.159 4.164 4.320 0.005 0.000 0.215 611 A C 2.282 179.788 177.584 -0.130 0.000 1.181 611 A CA 1.523 53.612 52.037 0.085 0.000 0.620 611 A CB -0.321 18.816 19.000 0.229 0.000 0.821 611 A HN 0.509 nan 8.150 nan 0.000 0.443 612 K N 0.063 120.341 120.400 -0.203 0.000 1.991 612 K HA -0.164 4.159 4.320 0.005 0.000 0.212 612 K C 1.951 178.320 176.600 -0.385 0.000 1.049 612 K CA 1.529 57.652 56.287 -0.274 0.000 0.932 612 K CB -0.241 32.112 32.500 -0.245 0.000 0.717 612 K HN 0.216 nan 8.250 nan 0.000 0.441 613 K N 0.694 120.750 120.400 -0.574 0.000 2.127 613 K HA -0.141 4.182 4.320 0.005 0.000 0.208 613 K C 1.990 177.974 176.600 -1.026 0.000 1.047 613 K CA 1.565 57.204 56.287 -1.081 0.000 0.927 613 K CB -0.263 31.010 32.500 -2.045 0.000 0.716 613 K HN 0.332 nan 8.250 nan 0.000 0.450 614 M N 0.134 119.369 119.600 -0.608 0.000 2.506 614 M HA -0.059 4.424 4.480 0.005 0.000 0.260 614 M C -0.303 175.870 176.300 -0.211 0.000 1.104 614 M CA 0.333 55.443 55.300 -0.317 0.000 1.112 614 M CB -0.382 32.175 32.600 -0.072 0.000 1.401 614 M HN 0.071 nan 8.290 nan 0.000 0.473 615 D N 1.815 122.072 120.400 -0.237 0.000 2.956 615 D HA -0.142 4.501 4.640 0.005 0.000 0.240 615 D C -1.169 175.073 176.300 -0.097 0.000 1.141 615 D CA 0.333 54.228 54.000 -0.175 0.000 0.820 615 D CB -0.677 40.025 40.800 -0.162 0.000 0.988 615 D HN 0.248 nan 8.370 nan 0.000 0.417 616 L N 0.838 122.012 121.223 -0.082 0.000 2.352 616 L HA 0.448 4.791 4.340 0.005 0.000 0.269 616 L C 0.818 177.643 176.870 -0.076 0.000 1.034 616 L CA -1.052 53.785 54.840 -0.006 0.000 0.806 616 L CB 0.959 43.088 42.059 0.117 0.000 1.244 616 L HN 0.125 nan 8.230 nan 0.000 0.447 617 D N 1.831 122.219 120.400 -0.019 0.000 2.342 617 D HA 0.127 4.770 4.640 0.005 0.000 0.260 617 D C 0.249 176.460 176.300 -0.149 0.000 1.278 617 D CA 0.333 54.296 54.000 -0.060 0.000 0.910 617 D CB 0.815 41.620 40.800 0.008 0.000 1.079 617 D HN 0.354 nan 8.370 nan 0.000 0.496 618 M N 2.972 122.342 119.600 -0.383 0.000 2.475 618 M HA 0.171 4.654 4.480 0.005 0.000 0.261 618 M C 1.574 177.657 176.300 -0.362 0.000 1.177 618 M CA -0.149 54.672 55.300 -0.799 0.000 0.979 618 M CB 0.556 32.469 32.600 -1.144 0.000 1.482 618 M HN 0.174 nan 8.290 nan 0.000 0.484 619 R N 1.653 122.063 120.500 -0.150 0.000 2.119 619 R HA 0.020 4.362 4.340 0.005 0.000 0.222 619 R C 0.179 176.498 176.300 0.031 0.000 1.088 619 R CA 0.839 56.904 56.100 -0.057 0.000 0.984 619 R CB 0.117 30.392 30.300 -0.042 0.000 0.884 619 R HN 0.312 nan 8.270 nan 0.000 0.447 620 K N -0.103 120.352 120.400 0.092 0.000 2.507 620 K HA 0.227 4.550 4.320 0.005 0.000 0.251 620 K C 0.362 177.111 176.600 0.249 0.000 0.943 620 K CA -0.403 55.969 56.287 0.141 0.000 0.794 620 K CB 1.941 34.494 32.500 0.088 0.000 1.188 620 K HN -0.146 nan 8.250 nan 0.000 0.428 621 T N -1.152 113.547 114.554 0.242 0.000 2.778 621 T HA -0.259 4.094 4.350 0.005 0.000 0.269 621 T C 1.798 176.554 174.700 0.094 0.000 1.050 621 T CA 1.896 64.103 62.100 0.179 0.000 1.137 621 T CB -0.620 68.288 68.868 0.065 0.000 0.860 621 T HN 0.668 nan 8.240 nan 0.000 0.468 622 S N 1.887 117.641 115.700 0.089 0.000 2.571 622 S HA -0.084 4.389 4.470 0.005 0.000 0.245 622 S C 2.043 176.689 174.600 0.077 0.000 0.976 622 S CA 0.881 59.117 58.200 0.060 0.000 0.954 622 S CB -0.939 62.292 63.200 0.051 0.000 0.756 622 S HN 0.833 nan 8.310 nan 0.000 0.535 623 S N 1.454 117.234 115.700 0.133 0.000 2.501 623 S HA 0.271 4.743 4.470 0.005 0.000 0.220 623 S C 0.925 175.603 174.600 0.130 0.000 0.997 623 S CA 0.195 58.482 58.200 0.145 0.000 0.919 623 S CB -0.867 62.457 63.200 0.206 0.000 0.778 623 S HN 0.626 nan 8.310 nan 0.000 0.523 624 L N 1.055 122.325 121.223 0.079 0.000 3.730 624 L HA -0.166 4.177 4.340 0.005 0.000 0.410 624 L C 1.605 178.479 176.870 0.006 0.000 1.234 624 L CA 0.543 55.369 54.840 -0.024 0.000 0.911 624 L CB -2.472 39.588 42.059 0.002 0.000 1.942 624 L HN 0.698 nan 8.230 nan 0.000 0.860 625 W N 0.072 121.389 121.300 0.029 0.000 2.355 625 W HA -0.170 4.493 4.660 0.005 0.000 0.309 625 W C 1.789 178.335 176.519 0.045 0.000 1.206 625 W CA 1.484 58.849 57.345 0.034 0.000 1.284 625 W CB -0.825 28.646 29.460 0.019 0.000 1.145 625 W HN 0.245 nan 8.180 nan 0.000 0.502 626 K N 1.008 120.886 120.400 -0.870 0.000 2.074 626 K HA -0.209 4.114 4.320 0.005 0.000 0.209 626 K C 1.563 178.007 176.600 -0.260 0.000 1.048 626 K CA 2.598 58.435 56.287 -0.751 0.000 0.926 626 K CB -0.370 31.525 32.500 -1.008 0.000 0.713 626 K HN 0.071 nan 8.250 nan 0.000 0.444 627 D N 0.246 120.524 120.400 -0.203 0.000 2.097 627 D HA -0.156 4.487 4.640 0.005 0.000 0.195 627 D C 1.976 178.283 176.300 0.012 0.000 0.989 627 D CA 1.078 55.030 54.000 -0.079 0.000 0.827 627 D CB -0.017 40.745 40.800 -0.062 0.000 0.966 627 D HN 0.198 nan 8.370 nan 0.000 0.456 628 Q N -0.031 119.804 119.800 0.059 0.000 2.084 628 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 628 Q C 2.243 178.352 176.000 0.182 0.000 0.978 628 Q CA 1.378 57.259 55.803 0.130 0.000 0.844 628 Q CB -0.155 28.680 28.738 0.162 0.000 0.898 628 Q HN 0.310 nan 8.270 nan 0.000 0.426 629 A N 0.595 123.534 122.820 0.198 0.000 1.898 629 A HA -0.173 4.150 4.320 0.005 0.000 0.216 629 A C 2.005 179.723 177.584 0.223 0.000 1.181 629 A CA 1.019 53.209 52.037 0.256 0.000 0.620 629 A CB -0.626 18.543 19.000 0.281 0.000 0.819 629 A HN 0.357 nan 8.150 nan 0.000 0.442 630 L N 0.112 121.414 121.223 0.132 0.000 2.013 630 L HA -0.164 4.178 4.340 0.005 0.000 0.212 630 L C 2.433 179.370 176.870 0.112 0.000 1.073 630 L CA 2.077 56.976 54.840 0.099 0.000 0.753 630 L CB -0.558 41.513 42.059 0.019 0.000 0.890 630 L HN 0.180 nan 8.230 nan 0.000 0.432 631 V N -0.304 119.677 119.914 0.111 0.000 2.287 631 V HA -0.274 3.849 4.120 0.005 0.000 0.248 631 V C 2.660 178.840 176.094 0.143 0.000 1.053 631 V CA 1.907 64.275 62.300 0.114 0.000 1.027 631 V CB -0.758 31.133 31.823 0.113 0.000 0.646 631 V HN 0.459 nan 8.190 nan 0.000 0.447 632 E N 0.021 120.360 120.200 0.232 0.000 2.058 632 E HA -0.175 4.177 4.350 0.005 0.000 0.194 632 E C 2.143 178.894 176.600 0.251 0.000 0.997 632 E CA 1.432 58.032 56.400 0.333 0.000 0.801 632 E CB -0.410 29.631 29.700 0.567 0.000 0.746 632 E HN 0.593 nan 8.360 nan 0.000 0.450 633 I N 1.554 122.304 120.570 0.301 0.000 2.264 633 I HA -0.267 3.906 4.170 0.005 0.000 0.248 633 I C 2.076 178.250 176.117 0.095 0.000 1.111 633 I CA 0.912 62.386 61.300 0.290 0.000 1.382 633 I CB -0.306 37.916 38.000 0.371 0.000 1.060 633 I HN 0.085 nan 8.210 nan 0.000 0.418 634 N N 0.740 119.478 118.700 0.063 0.000 2.331 634 N HA -0.038 4.705 4.740 0.005 0.000 0.180 634 N C 1.964 177.444 175.510 -0.050 0.000 1.019 634 N CA 1.090 54.137 53.050 -0.005 0.000 0.881 634 N CB 0.150 38.648 38.487 0.019 0.000 0.972 634 N HN 0.374 nan 8.380 nan 0.000 0.435 635 I N 1.181 121.709 120.570 -0.071 0.000 2.315 635 I HA -0.189 3.984 4.170 0.005 0.000 0.248 635 I C 2.380 178.338 176.117 -0.264 0.000 1.117 635 I CA 0.548 61.748 61.300 -0.166 0.000 1.404 635 I CB -0.252 37.607 38.000 -0.235 0.000 1.071 635 I HN 0.043 nan 8.210 nan 0.000 0.419 636 A N 0.412 123.021 122.820 -0.353 0.000 1.898 636 A HA -0.125 4.198 4.320 0.005 0.000 0.216 636 A C 2.418 179.906 177.584 -0.161 0.000 1.181 636 A CA 1.392 53.163 52.037 -0.444 0.000 0.620 636 A CB -0.799 17.603 19.000 -0.997 0.000 0.819 636 A HN 0.228 nan 8.150 nan 0.000 0.442 637 V N 0.061 119.910 119.914 -0.108 0.000 2.307 637 V HA -0.240 3.883 4.120 0.005 0.000 0.245 637 V C 2.581 178.640 176.094 -0.059 0.000 1.045 637 V CA 1.961 64.221 62.300 -0.067 0.000 1.024 637 V CB -0.730 30.964 31.823 -0.215 0.000 0.651 637 V HN 0.569 nan 8.190 nan 0.000 0.449 638 L N -1.327 119.845 121.223 -0.086 0.000 2.046 638 L HA -0.224 4.118 4.340 0.005 0.000 0.208 638 L C 2.490 179.389 176.870 0.047 0.000 1.077 638 L CA 2.049 56.864 54.840 -0.042 0.000 0.747 638 L CB -0.751 41.284 42.059 -0.040 0.000 0.896 638 L HN 0.412 nan 8.230 nan 0.000 0.432 639 Y N 0.728 120.968 120.300 -0.100 0.000 2.097 639 Y HA -0.305 4.247 4.550 0.005 0.000 0.282 639 Y C 2.810 178.693 175.900 -0.029 0.000 1.152 639 Y CA 1.749 59.787 58.100 -0.103 0.000 1.136 639 Y CB -0.451 37.882 38.460 -0.212 0.000 0.975 639 Y HN 0.078 nan 8.280 nan 0.000 0.498 640 S N 0.319 115.965 115.700 -0.089 0.000 2.353 640 S HA -0.208 4.264 4.470 0.005 0.000 0.222 640 S C 1.825 176.383 174.600 -0.070 0.000 1.035 640 S CA 1.678 59.803 58.200 -0.125 0.000 1.025 640 S CB -0.888 62.353 63.200 0.068 0.000 0.902 640 S HN 0.435 nan 8.310 nan 0.000 0.440 641 F N 1.919 121.789 119.950 -0.133 0.000 2.095 641 F HA -0.149 4.381 4.527 0.005 0.000 0.298 641 F C 2.696 178.424 175.800 -0.120 0.000 1.104 641 F CA 1.233 59.179 58.000 -0.090 0.000 1.232 641 F CB -0.910 38.063 39.000 -0.044 0.000 0.987 641 F HN 0.233 nan 8.300 nan 0.000 0.475 642 Q N -0.675 119.148 119.800 0.037 0.000 2.124 642 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 642 Q C 2.357 178.274 176.000 -0.138 0.000 0.977 642 Q CA 1.823 57.596 55.803 -0.049 0.000 0.850 642 Q CB -0.398 28.312 28.738 -0.047 0.000 0.901 642 Q HN 0.266 nan 8.270 nan 0.000 0.429 643 S N 0.960 116.502 115.700 -0.264 0.000 2.383 643 S HA -0.115 4.358 4.470 0.005 0.000 0.227 643 S C 0.882 175.363 174.600 -0.199 0.000 1.026 643 S CA 1.247 59.266 58.200 -0.301 0.000 0.981 643 S CB -0.071 62.815 63.200 -0.524 0.000 0.818 643 S HN 0.322 nan 8.310 nan 0.000 0.472 644 D N 0.641 120.926 120.400 -0.191 0.000 2.328 644 D HA 0.159 4.802 4.640 0.005 0.000 0.221 644 D C 0.069 176.288 176.300 -0.134 0.000 1.072 644 D CA 0.096 53.997 54.000 -0.165 0.000 0.850 644 D CB -0.038 40.636 40.800 -0.210 0.000 0.922 644 D HN 0.245 nan 8.370 nan 0.000 0.516 645 K N -0.509 119.824 120.400 -0.112 0.000 3.071 645 K HA -0.145 4.178 4.320 0.005 0.000 0.265 645 K C -0.720 175.835 176.600 -0.074 0.000 1.060 645 K CA 0.166 56.403 56.287 -0.083 0.000 0.767 645 K CB -1.755 30.699 32.500 -0.076 0.000 1.241 645 K HN 0.060 nan 8.250 nan 0.000 0.486 646 V N 1.528 121.398 119.914 -0.072 0.000 2.370 646 V HA 0.102 4.225 4.120 0.005 0.000 0.279 646 V C 0.876 177.028 176.094 0.097 0.000 1.029 646 V CA -0.554 61.726 62.300 -0.033 0.000 0.870 646 V CB 1.712 33.418 31.823 -0.194 0.000 0.984 646 V HN 0.202 nan 8.190 nan 0.000 0.451 647 T N 6.643 121.224 114.554 0.044 0.000 2.933 647 T HA 0.348 4.701 4.350 0.005 0.000 0.306 647 T C -0.212 174.569 174.700 0.135 0.000 1.045 647 T CA 0.961 63.031 62.100 -0.049 0.000 1.143 647 T CB 0.040 68.731 68.868 -0.296 0.000 1.003 647 T HN 0.599 nan 8.240 nan 0.000 0.540 648 I N 2.173 122.768 120.570 0.042 0.000 2.842 648 I HA 0.555 4.728 4.170 0.005 0.000 0.296 648 I C -1.647 174.514 176.117 0.073 0.000 1.538 648 I CA -0.874 60.507 61.300 0.135 0.000 0.994 648 I CB 1.760 39.797 38.000 0.062 0.000 1.372 648 I HN 0.466 nan 8.210 nan 0.000 0.478 649 V N 4.978 124.983 119.914 0.152 0.000 2.789 649 V HA 0.531 4.654 4.120 0.005 0.000 0.311 649 V C -1.248 174.892 176.094 0.076 0.000 1.073 649 V CA -0.253 62.123 62.300 0.128 0.000 0.921 649 V CB 2.315 34.286 31.823 0.247 0.000 1.009 649 V HN 0.868 nan 8.190 nan 0.000 0.426 650 D N 3.517 123.935 120.400 0.030 0.000 2.329 650 D HA 0.218 4.860 4.640 0.005 0.000 0.246 650 D C 1.222 177.496 176.300 -0.043 0.000 1.111 650 D CA 0.023 54.005 54.000 -0.031 0.000 0.941 650 D CB 0.527 41.273 40.800 -0.089 0.000 1.169 650 D HN 0.745 nan 8.370 nan 0.000 0.441 651 H N 0.101 119.123 119.070 -0.080 0.000 2.518 651 H HA -0.127 4.432 4.556 0.004 0.000 0.289 651 H C 0.724 175.963 175.328 -0.147 0.000 1.051 651 H CA 1.051 57.015 56.048 -0.139 0.000 1.280 651 H CB -0.375 29.250 29.762 -0.230 0.000 1.380 651 H HN 0.523 nan 8.280 nan 0.000 0.566 652 H N 0.684 119.606 119.070 -0.247 0.000 2.317 652 H HA -0.050 4.508 4.556 0.004 0.000 0.304 652 H C 2.448 177.772 175.328 -0.007 0.000 1.067 652 H CA 1.290 57.277 56.048 -0.100 0.000 1.352 652 H CB -0.079 29.586 29.762 -0.161 0.000 1.398 652 H HN 0.365 nan 8.280 nan 0.000 0.510 653 S N 0.583 116.350 115.700 0.111 0.000 2.359 653 S HA -0.155 4.318 4.470 0.005 0.000 0.224 653 S C 2.432 177.106 174.600 0.124 0.000 1.035 653 S CA 1.310 59.570 58.200 0.101 0.000 1.018 653 S CB -0.332 62.915 63.200 0.078 0.000 0.876 653 S HN 0.473 nan 8.310 nan 0.000 0.448 654 A N 0.762 123.656 122.820 0.124 0.000 1.908 654 A HA -0.105 4.217 4.320 0.005 0.000 0.218 654 A C 2.471 180.159 177.584 0.175 0.000 1.181 654 A CA 2.514 54.642 52.037 0.151 0.000 0.627 654 A CB -1.627 17.450 19.000 0.129 0.000 0.818 654 A HN 0.795 nan 8.150 nan 0.000 0.445 655 T N -2.355 112.289 114.554 0.150 0.000 2.904 655 T HA -0.086 4.266 4.350 0.005 0.000 0.267 655 T C 1.727 176.568 174.700 0.234 0.000 1.059 655 T CA 1.367 63.580 62.100 0.188 0.000 1.137 655 T CB -0.221 68.726 68.868 0.132 0.000 0.879 655 T HN 0.626 nan 8.240 nan 0.000 0.467 656 E N 1.159 121.469 120.200 0.184 0.000 2.047 656 E HA -0.110 4.243 4.350 0.005 0.000 0.191 656 E C 2.385 179.079 176.600 0.156 0.000 0.987 656 E CA 1.149 57.644 56.400 0.158 0.000 0.799 656 E CB -0.202 29.573 29.700 0.125 0.000 0.752 656 E HN 0.484 nan 8.360 nan 0.000 0.449 657 S N 0.277 116.077 115.700 0.166 0.000 2.359 657 S HA -0.181 4.291 4.470 0.005 0.000 0.224 657 S C 1.545 176.263 174.600 0.196 0.000 1.035 657 S CA 1.280 59.577 58.200 0.162 0.000 1.018 657 S CB -0.490 62.811 63.200 0.168 0.000 0.876 657 S HN 0.399 nan 8.310 nan 0.000 0.448 658 F N 2.302 122.324 119.950 0.120 0.000 2.126 658 F HA -0.122 4.408 4.527 0.004 0.000 0.299 658 F C 1.874 177.776 175.800 0.171 0.000 1.096 658 F CA 1.061 59.151 58.000 0.150 0.000 1.255 658 F CB -0.288 38.779 39.000 0.112 0.000 0.997 658 F HN 0.099 nan 8.300 nan 0.000 0.479 659 I N 0.716 121.337 120.570 0.085 0.000 2.208 659 I HA -0.297 3.876 4.170 0.005 0.000 0.245 659 I C 2.237 178.309 176.117 -0.077 0.000 1.097 659 I CA 1.561 62.854 61.300 -0.011 0.000 1.363 659 I CB -1.179 36.887 38.000 0.110 0.000 1.051 659 I HN 0.249 nan 8.210 nan 0.000 0.413 660 K N -0.535 119.860 120.400 -0.008 0.000 2.025 660 K HA -0.228 4.095 4.320 0.005 0.000 0.207 660 K C 2.169 178.749 176.600 -0.032 0.000 1.049 660 K CA 1.421 57.706 56.287 -0.004 0.000 0.933 660 K CB -0.412 32.112 32.500 0.040 0.000 0.714 660 K HN 0.310 nan 8.250 nan 0.000 0.438 661 H N 1.186 120.183 119.070 -0.122 0.000 2.352 661 H HA -0.112 4.447 4.556 0.005 0.000 0.299 661 H C 2.062 177.264 175.328 -0.210 0.000 1.097 661 H CA 2.142 58.108 56.048 -0.138 0.000 1.311 661 H CB -0.072 29.604 29.762 -0.142 0.000 1.377 661 H HN 0.096 nan 8.280 nan 0.000 0.504 662 M N 0.148 119.439 119.600 -0.515 0.000 2.065 662 M HA -0.194 4.289 4.480 0.005 0.000 0.259 662 M C 2.092 178.305 176.300 -0.144 0.000 1.069 662 M CA 2.270 57.294 55.300 -0.460 0.000 1.110 662 M CB -0.091 32.220 32.600 -0.482 0.000 1.328 662 M HN 0.441 nan 8.290 nan 0.000 0.405 663 E N 0.182 120.305 120.200 -0.129 0.000 2.070 663 E HA -0.273 4.080 4.350 0.005 0.000 0.197 663 E C 1.744 178.335 176.600 -0.015 0.000 1.004 663 E CA 1.745 58.105 56.400 -0.066 0.000 0.805 663 E CB -0.336 29.318 29.700 -0.077 0.000 0.744 663 E HN 0.557 nan 8.360 nan 0.000 0.451 664 N N 0.813 119.470 118.700 -0.072 0.000 2.061 664 N HA -0.213 4.530 4.740 0.005 0.000 0.193 664 N C 1.615 177.083 175.510 -0.071 0.000 1.030 664 N CA 1.358 54.373 53.050 -0.057 0.000 0.856 664 N CB -0.003 38.450 38.487 -0.057 0.000 1.023 664 N HN 0.092 nan 8.380 nan 0.000 0.424 665 E N -0.761 119.327 120.200 -0.187 0.000 2.160 665 E HA -0.186 4.167 4.350 0.005 0.000 0.195 665 E C 1.762 178.293 176.600 -0.114 0.000 0.991 665 E CA 0.883 57.155 56.400 -0.214 0.000 0.810 665 E CB -0.364 29.091 29.700 -0.408 0.000 0.742 665 E HN 0.587 nan 8.360 nan 0.000 0.466 666 Y N 0.808 121.032 120.300 -0.127 0.000 2.220 666 Y HA -0.111 4.442 4.550 0.005 0.000 0.291 666 Y C 2.622 178.493 175.900 -0.048 0.000 1.129 666 Y CA 1.321 59.381 58.100 -0.066 0.000 1.161 666 Y CB -0.099 38.332 38.460 -0.048 0.000 0.997 666 Y HN -0.054 nan 8.280 nan 0.000 0.522 667 R N -0.765 119.805 120.500 0.117 0.000 2.073 667 R HA -0.163 4.180 4.340 0.005 0.000 0.234 667 R C 2.340 178.654 176.300 0.023 0.000 1.134 667 R CA 1.826 57.961 56.100 0.058 0.000 0.952 667 R CB -0.822 29.500 30.300 0.037 0.000 0.850 667 R HN 0.554 nan 8.270 nan 0.000 0.433 668 C N -1.769 117.534 119.300 0.005 0.000 2.634 668 C HA 0.357 4.820 4.460 0.005 0.000 0.268 668 C C 1.958 176.936 174.990 -0.019 0.000 1.322 668 C CA -0.360 58.658 59.018 0.000 0.000 1.737 668 C CB -0.132 27.618 27.740 0.017 0.000 1.976 668 C HN 0.342 nan 8.230 nan 0.000 0.547 669 R N 0.051 120.519 120.500 -0.054 0.000 2.517 669 R HA 0.320 4.662 4.340 0.005 0.000 0.265 669 R C 1.481 177.708 176.300 -0.122 0.000 0.921 669 R CA 0.851 56.899 56.100 -0.086 0.000 1.054 669 R CB 0.424 30.653 30.300 -0.118 0.000 1.340 669 R HN 0.611 nan 8.270 nan 0.000 0.551 670 G N 0.098 108.822 108.800 -0.126 0.000 2.136 670 G HA2 -0.155 3.807 3.960 0.005 0.000 0.242 670 G HA3 -0.155 3.807 3.960 0.005 0.000 0.242 670 G C 0.118 174.837 174.900 -0.302 0.000 0.989 670 G CA 0.139 45.148 45.100 -0.151 0.000 0.682 670 G HN 0.804 nan 8.290 nan 0.000 0.522 671 G N -2.488 105.991 108.800 -0.535 0.000 2.350 671 G HA2 0.518 4.480 3.960 0.005 0.000 0.304 671 G HA3 0.518 4.480 3.960 0.005 0.000 0.304 671 G C -0.842 173.689 174.900 -0.614 0.000 1.421 671 G CA 0.284 44.848 45.100 -0.895 0.000 0.934 671 G HN 1.790 nan 8.290 nan 0.000 0.632 672 C N 2.721 121.695 119.300 -0.543 0.000 3.027 672 C HA 0.666 5.129 4.460 0.005 0.000 0.350 672 C C -2.392 172.474 174.990 -0.206 0.000 1.042 672 C CA -1.223 57.641 59.018 -0.258 0.000 1.350 672 C CB 0.759 28.409 27.740 -0.151 0.000 1.809 672 C HN 0.700 nan 8.230 nan 0.000 0.513 673 P HA 0.409 nan 4.420 nan 0.000 0.268 673 P C -0.674 176.518 177.300 -0.180 0.000 1.204 673 P CA 0.531 63.259 63.100 -0.620 0.000 0.768 673 P CB 1.204 32.323 31.700 -0.968 0.000 0.842 674 A N 2.279 125.055 122.820 -0.072 0.000 2.488 674 A HA 0.421 4.744 4.320 0.005 0.000 0.298 674 A C -1.191 176.440 177.584 0.077 0.000 1.044 674 A CA -0.556 51.530 52.037 0.082 0.000 0.693 674 A CB 1.328 20.504 19.000 0.294 0.000 1.272 674 A HN 0.466 nan 8.150 nan 0.000 0.402 675 D N 1.844 122.281 120.400 0.061 0.000 2.443 675 D HA 0.169 4.812 4.640 0.005 0.000 0.221 675 D C 0.746 177.170 176.300 0.206 0.000 1.097 675 D CA -0.490 53.578 54.000 0.113 0.000 0.865 675 D CB 0.450 41.263 40.800 0.021 0.000 1.034 675 D HN 0.579 nan 8.370 nan 0.000 0.511 676 W N 3.951 125.287 121.300 0.059 0.000 2.318 676 W HA -0.261 4.402 4.660 0.005 0.000 0.313 676 W C 1.797 178.354 176.519 0.063 0.000 1.221 676 W CA 1.242 58.611 57.345 0.041 0.000 1.266 676 W CB -0.070 29.389 29.460 -0.000 0.000 1.150 676 W HN 0.318 nan 8.180 nan 0.000 0.496 677 V N -0.303 119.911 119.914 0.501 0.000 2.380 677 V HA -0.332 3.791 4.120 0.005 0.000 0.251 677 V C 1.553 177.765 176.094 0.197 0.000 1.063 677 V CA 2.231 64.765 62.300 0.391 0.000 1.055 677 V CB -0.887 31.184 31.823 0.414 0.000 0.657 677 V HN 0.332 nan 8.190 nan 0.000 0.455 678 W N -1.768 119.515 121.300 -0.030 0.000 2.683 678 W HA 0.249 4.912 4.660 0.004 0.000 0.267 678 W C 2.150 178.561 176.519 -0.180 0.000 1.243 678 W CA -0.214 57.083 57.345 -0.081 0.000 1.380 678 W CB -0.254 29.183 29.460 -0.037 0.000 1.063 678 W HN 0.072 nan 8.180 nan 0.000 0.599 679 I N 0.122 120.670 120.570 -0.038 0.000 2.252 679 I HA -0.110 4.063 4.170 0.005 0.000 0.245 679 I C 0.721 176.649 176.117 -0.316 0.000 1.102 679 I CA 0.872 62.022 61.300 -0.249 0.000 1.385 679 I CB -1.585 36.201 38.000 -0.358 0.000 1.064 679 I HN -0.407 nan 8.210 nan 0.000 0.414 680 V N 3.838 123.472 119.914 -0.466 0.000 2.529 680 V HA 0.053 4.176 4.120 0.005 0.000 0.292 680 V C -1.897 174.015 176.094 -0.303 0.000 1.028 680 V CA -1.017 60.997 62.300 -0.477 0.000 1.074 680 V CB -0.036 31.271 31.823 -0.860 0.000 0.958 680 V HN 0.148 nan 8.190 nan 0.000 0.481 681 P HA 0.124 nan 4.420 nan 0.000 0.269 681 P C -1.913 175.241 177.300 -0.243 0.000 1.215 681 P CA -1.155 61.802 63.100 -0.238 0.000 0.780 681 P CB 0.003 31.542 31.700 -0.267 0.000 0.898 682 P HA 0.010 nan 4.420 nan 0.000 0.252 682 P C -0.191 176.989 177.300 -0.201 0.000 1.265 682 P CA 0.962 63.937 63.100 -0.209 0.000 0.775 682 P CB -0.187 31.389 31.700 -0.206 0.000 1.128 683 M N -4.788 114.660 119.600 -0.253 0.000 2.471 683 M HA 0.423 4.906 4.480 0.005 0.000 0.284 683 M C -0.478 175.677 176.300 -0.242 0.000 1.203 683 M CA -0.503 54.659 55.300 -0.231 0.000 0.915 683 M CB 1.643 34.091 32.600 -0.253 0.000 1.734 683 M HN -0.314 nan 8.290 nan 0.000 0.485 684 S N 0.456 116.074 115.700 -0.138 0.000 3.402 684 S HA -0.199 4.274 4.470 0.005 0.000 0.329 684 S C 1.160 175.701 174.600 -0.098 0.000 1.194 684 S CA 1.187 59.341 58.200 -0.078 0.000 0.951 684 S CB -2.098 61.112 63.200 0.017 0.000 0.975 684 S HN 1.311 nan 8.310 nan 0.000 0.574 685 G N 2.223 110.947 108.800 -0.127 0.000 2.703 685 G HA2 -0.379 3.584 3.960 0.005 0.000 0.222 685 G HA3 -0.379 3.584 3.960 0.005 0.000 0.222 685 G C 1.402 176.181 174.900 -0.200 0.000 1.183 685 G CA 1.765 46.812 45.100 -0.089 0.000 0.775 685 G HN 1.373 nan 8.290 nan 0.000 0.615 686 S N 0.540 115.858 115.700 -0.637 0.000 2.607 686 S HA 0.100 4.573 4.470 0.005 0.000 0.224 686 S C 1.889 176.473 174.600 -0.027 0.000 0.969 686 S CA 0.852 58.572 58.200 -0.800 0.000 0.927 686 S CB -0.368 62.085 63.200 -1.244 0.000 0.772 686 S HN 0.769 nan 8.310 nan 0.000 0.533 687 I N 0.527 121.114 120.570 0.028 0.000 3.891 687 I HA 0.310 4.483 4.170 0.005 0.000 0.331 687 I C 0.211 176.467 176.117 0.232 0.000 1.406 687 I CA -0.473 60.918 61.300 0.152 0.000 1.139 687 I CB -0.347 37.739 38.000 0.143 0.000 1.056 687 I HN 0.181 nan 8.210 nan 0.000 0.399 688 T N -2.079 112.605 114.554 0.216 0.000 2.856 688 T HA 0.462 4.815 4.350 0.005 0.000 0.283 688 T C -1.654 173.228 174.700 0.304 0.000 1.008 688 T CA -1.934 60.301 62.100 0.226 0.000 0.997 688 T CB 2.062 71.006 68.868 0.127 0.000 0.992 688 T HN -0.112 nan 8.240 nan 0.000 0.454 689 P HA -0.125 nan 4.420 nan 0.000 0.219 689 P C 1.752 179.264 177.300 0.353 0.000 1.146 689 P CA 1.158 64.460 63.100 0.337 0.000 0.808 689 P CB -0.289 31.548 31.700 0.229 0.000 0.779 690 V N -3.895 116.170 119.914 0.252 0.000 2.626 690 V HA -0.197 3.925 4.120 0.005 0.000 0.252 690 V C 2.404 178.581 176.094 0.138 0.000 1.067 690 V CA 1.220 63.628 62.300 0.180 0.000 1.081 690 V CB -2.261 29.587 31.823 0.042 0.000 0.686 690 V HN -0.112 nan 8.190 nan 0.000 0.468 691 F N 1.912 121.840 119.950 -0.037 0.000 2.126 691 F HA -0.188 4.341 4.527 0.004 0.000 0.299 691 F C 2.492 178.384 175.800 0.153 0.000 1.096 691 F CA 2.327 60.303 58.000 -0.040 0.000 1.255 691 F CB -0.298 38.530 39.000 -0.287 0.000 0.997 691 F HN 0.280 nan 8.300 nan 0.000 0.479 692 H N -1.040 118.340 119.070 0.518 0.000 2.533 692 H HA 0.095 4.653 4.556 0.004 0.000 0.271 692 H C 0.261 175.815 175.328 0.377 0.000 1.000 692 H CA 0.233 56.538 56.048 0.428 0.000 1.149 692 H CB -0.215 29.783 29.762 0.393 0.000 1.375 692 H HN 0.251 nan 8.280 nan 0.000 0.582 693 Q N 1.945 122.009 119.800 0.439 0.000 2.314 693 Q HA 0.163 4.506 4.340 0.005 0.000 0.259 693 Q C -0.592 175.635 176.000 0.378 0.000 0.951 693 Q CA -0.422 55.602 55.803 0.368 0.000 0.909 693 Q CB 0.845 29.772 28.738 0.314 0.000 1.236 693 Q HN 0.241 nan 8.270 nan 0.000 0.444 694 E N 3.770 124.143 120.200 0.289 0.000 2.366 694 E HA 0.342 4.695 4.350 0.005 0.000 0.266 694 E C -0.382 176.356 176.600 0.229 0.000 1.051 694 E CA 0.151 56.677 56.400 0.211 0.000 0.884 694 E CB 0.883 30.698 29.700 0.192 0.000 1.006 694 E HN 0.610 nan 8.360 nan 0.000 0.417 695 M N 1.978 121.713 119.600 0.224 0.000 2.631 695 M HA 0.478 4.961 4.480 0.005 0.000 0.288 695 M C -1.045 175.364 176.300 0.182 0.000 1.260 695 M CA -0.843 54.605 55.300 0.246 0.000 0.842 695 M CB 1.631 34.421 32.600 0.316 0.000 1.743 695 M HN 0.229 nan 8.290 nan 0.000 0.461 696 L N 1.442 122.772 121.223 0.178 0.000 2.356 696 L HA 0.501 4.844 4.340 0.005 0.000 0.277 696 L C -0.800 176.100 176.870 0.050 0.000 0.996 696 L CA -0.391 54.543 54.840 0.156 0.000 0.822 696 L CB 1.872 44.079 42.059 0.247 0.000 1.256 696 L HN 0.741 nan 8.230 nan 0.000 0.413 697 N N 3.298 122.038 118.700 0.067 0.000 2.446 697 N HA 0.502 5.244 4.740 0.005 0.000 0.265 697 N C -1.695 173.853 175.510 0.063 0.000 0.975 697 N CA -0.397 52.636 53.050 -0.029 0.000 0.928 697 N CB 1.119 39.621 38.487 0.024 0.000 1.160 697 N HN 0.478 nan 8.380 nan 0.000 0.495 698 Y N 0.302 120.616 120.300 0.023 0.000 2.625 698 Y HA 0.546 5.099 4.550 0.004 0.000 0.338 698 Y C -1.240 174.661 175.900 0.001 0.000 1.123 698 Y CA -1.415 56.695 58.100 0.017 0.000 1.046 698 Y CB 0.773 39.255 38.460 0.036 0.000 1.299 698 Y HN 0.207 nan 8.280 nan 0.000 0.464 699 R N 1.846 122.474 120.500 0.215 0.000 2.338 699 R HA 0.709 5.051 4.340 0.005 0.000 0.317 699 R C -1.301 175.074 176.300 0.126 0.000 0.968 699 R CA -0.432 55.731 56.100 0.104 0.000 0.849 699 R CB 1.235 31.562 30.300 0.045 0.000 1.128 699 R HN 0.684 nan 8.270 nan 0.000 0.448 700 L N 1.562 122.832 121.223 0.079 0.000 2.333 700 L HA 0.634 4.977 4.340 0.005 0.000 0.269 700 L C 0.162 177.041 176.870 0.015 0.000 1.010 700 L CA -0.950 53.929 54.840 0.066 0.000 0.818 700 L CB 2.304 44.407 42.059 0.074 0.000 1.306 700 L HN 0.679 nan 8.230 nan 0.000 0.430 701 T N -1.297 113.271 114.554 0.024 0.000 2.918 701 T HA 0.607 4.960 4.350 0.005 0.000 0.286 701 T C -2.656 172.077 174.700 0.055 0.000 1.026 701 T CA -2.216 59.886 62.100 0.004 0.000 1.031 701 T CB 1.680 70.554 68.868 0.009 0.000 1.046 701 T HN 0.193 nan 8.240 nan 0.000 0.479 702 P HA 0.323 nan 4.420 nan 0.000 0.269 702 P C -0.545 176.654 177.300 -0.168 0.000 1.217 702 P CA -0.126 62.921 63.100 -0.088 0.000 0.783 702 P CB 0.452 32.084 31.700 -0.114 0.000 0.898 703 S N -0.070 115.469 115.700 -0.268 0.000 2.588 703 S HA 0.619 5.092 4.470 0.005 0.000 0.269 703 S C -1.472 172.873 174.600 -0.425 0.000 1.157 703 S CA -0.854 57.170 58.200 -0.292 0.000 0.824 703 S CB 0.587 63.706 63.200 -0.136 0.000 1.126 703 S HN 0.111 nan 8.310 nan 0.000 0.464 704 F N 1.514 121.386 119.950 -0.129 0.000 2.415 704 F HA 0.595 5.125 4.527 0.004 0.000 0.348 704 F C 0.858 176.541 175.800 -0.195 0.000 1.119 704 F CA -0.273 57.642 58.000 -0.142 0.000 1.069 704 F CB 1.341 40.228 39.000 -0.188 0.000 1.124 704 F HN 0.504 nan 8.300 nan 0.000 0.472 705 E N 2.273 122.478 120.200 0.008 0.000 2.281 705 E HA 0.302 4.655 4.350 0.005 0.000 0.262 705 E C -1.179 175.368 176.600 -0.088 0.000 0.933 705 E CA -0.894 55.453 56.400 -0.088 0.000 0.809 705 E CB 1.882 31.569 29.700 -0.021 0.000 1.242 705 E HN 0.491 nan 8.360 nan 0.000 0.418 706 Y N 0.778 121.089 120.300 0.017 0.000 2.300 706 Y HA 0.157 4.710 4.550 0.004 0.000 0.328 706 Y C 0.896 176.784 175.900 -0.020 0.000 1.270 706 Y CA -0.166 57.933 58.100 -0.003 0.000 1.352 706 Y CB 1.098 39.546 38.460 -0.020 0.000 1.286 706 Y HN 0.274 nan 8.280 nan 0.000 0.536 707 Q N 2.212 122.095 119.800 0.139 0.000 2.377 707 Q HA 0.494 4.837 4.340 0.005 0.000 0.279 707 Q C -3.105 172.854 176.000 -0.067 0.000 1.049 707 Q CA -2.411 53.403 55.803 0.019 0.000 0.825 707 Q CB 2.092 30.828 28.738 -0.004 0.000 1.401 707 Q HN 0.315 nan 8.270 nan 0.000 0.404 708 P HA 0.005 nan 4.420 nan 0.000 0.266 708 P C -0.688 176.392 177.300 -0.367 0.000 1.195 708 P CA 0.092 63.070 63.100 -0.204 0.000 0.768 708 P CB 0.496 32.095 31.700 -0.169 0.000 0.838 709 D N 4.640 124.714 120.400 -0.543 0.000 2.531 709 D HA -0.042 4.601 4.640 0.005 0.000 0.239 709 D C -0.879 174.754 176.300 -1.111 0.000 1.144 709 D CA -0.525 52.852 54.000 -1.039 0.000 0.869 709 D CB 0.620 40.482 40.800 -1.564 0.000 1.160 709 D HN 0.326 nan 8.370 nan 0.000 0.484 710 P HA -0.170 nan 4.420 nan 0.000 0.218 710 P C 1.363 178.101 177.300 -0.937 0.000 1.146 710 P CA 1.272 63.765 63.100 -1.012 0.000 0.813 710 P CB -0.149 30.744 31.700 -1.344 0.000 0.778 711 W N 0.385 121.247 121.300 -0.731 0.000 2.525 711 W HA 0.087 4.750 4.660 0.004 0.000 0.259 711 W C 1.292 177.806 176.519 -0.009 0.000 1.253 711 W CA 0.363 57.547 57.345 -0.268 0.000 1.262 711 W CB -2.051 27.425 29.460 0.027 0.000 1.122 711 W HN -0.152 nan 8.180 nan 0.000 0.607 712 N N 0.303 118.867 118.700 -0.227 0.000 2.422 712 N HA -0.032 4.711 4.740 0.005 0.000 0.181 712 N C 1.485 176.973 175.510 -0.037 0.000 1.080 712 N CA 1.923 54.944 53.050 -0.048 0.000 0.893 712 N CB -0.151 38.252 38.487 -0.141 0.000 0.973 712 N HN 0.501 nan 8.380 nan 0.000 0.456 713 T N -3.998 110.499 114.554 -0.096 0.000 2.954 713 T HA 0.056 4.409 4.350 0.005 0.000 0.252 713 T C 0.583 175.269 174.700 -0.024 0.000 0.983 713 T CA -0.235 61.830 62.100 -0.059 0.000 0.941 713 T CB -0.205 68.601 68.868 -0.104 0.000 1.141 713 T HN 0.054 nan 8.240 nan 0.000 0.500 714 H N 1.712 120.707 119.070 -0.125 0.000 3.094 714 H HA 0.352 4.911 4.556 0.005 0.000 0.320 714 H C -0.500 174.759 175.328 -0.114 0.000 1.000 714 H CA 0.128 56.087 56.048 -0.148 0.000 1.413 714 H CB 0.348 29.995 29.762 -0.193 0.000 1.405 714 H HN 0.078 nan 8.280 nan 0.000 0.586 715 V N 7.688 127.145 119.914 -0.761 0.000 2.339 715 V HA 0.015 4.137 4.120 0.005 0.000 0.261 715 V C -0.239 175.409 176.094 -0.742 0.000 1.058 715 V CA -0.406 61.605 62.300 -0.482 0.000 0.897 715 V CB -0.629 31.021 31.823 -0.289 0.000 1.052 715 V HN 0.740 nan 8.190 nan 0.000 0.480 716 W N 4.980 126.139 121.300 -0.235 0.000 2.170 716 W HA 0.206 4.868 4.660 0.004 0.000 0.342 716 W C 1.372 177.871 176.519 -0.033 0.000 1.294 716 W CA -0.131 57.207 57.345 -0.012 0.000 1.246 716 W CB 0.554 30.082 29.460 0.114 0.000 1.156 716 W HN 0.453 nan 8.180 nan 0.000 0.572 717 K N 2.139 122.680 120.400 0.236 0.000 2.391 717 K HA 0.302 4.625 4.320 0.005 0.000 0.197 717 K C 0.858 177.556 176.600 0.163 0.000 1.087 717 K CA 0.486 56.851 56.287 0.131 0.000 1.012 717 K CB 0.671 33.209 32.500 0.063 0.000 0.925 717 K HN 0.751 nan 8.250 nan 0.000 0.547 718 G N 0.000 108.958 108.800 0.263 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 718 G CA 0.000 45.208 45.100 0.179 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925