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 3b3p_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP 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 MGTEIGVRDY 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 0.000 176.371 176.300 0.118 0.000 0.893 299 R CA 0.000 56.201 56.100 0.168 0.000 0.921 299 R CB 0.000 30.380 30.300 0.133 0.000 0.687 300 F N 4.328 124.340 119.950 0.103 0.000 2.450 300 F HA 0.603 5.133 4.527 0.004 0.000 0.332 300 F C 0.066 175.920 175.800 0.090 0.000 1.093 300 F CA -0.759 57.317 58.000 0.127 0.000 1.003 300 F CB 1.579 40.621 39.000 0.070 0.000 1.151 300 F HN 0.186 nan 8.300 nan 0.000 0.474 301 L N 2.770 124.122 121.223 0.215 0.000 2.381 301 L HA 0.568 4.910 4.340 0.004 0.000 0.268 301 L C -0.672 176.268 176.870 0.116 0.000 0.997 301 L CA -0.920 53.959 54.840 0.065 0.000 0.818 301 L CB 2.446 44.401 42.059 -0.174 0.000 1.310 301 L HN 0.543 nan 8.230 nan 0.000 0.416 302 K N 2.077 122.526 120.400 0.082 0.000 2.316 302 K HA 0.716 5.038 4.320 0.004 0.000 0.251 302 K C -1.159 175.465 176.600 0.040 0.000 0.934 302 K CA -0.779 55.548 56.287 0.067 0.000 0.802 302 K CB 3.002 35.524 32.500 0.036 0.000 1.171 302 K HN 0.391 nan 8.250 nan 0.000 0.426 303 V N -1.072 118.845 119.914 0.005 0.000 2.680 303 V HA 0.624 4.746 4.120 0.004 0.000 0.309 303 V C -0.712 175.327 176.094 -0.092 0.000 1.052 303 V CA -0.900 61.395 62.300 -0.008 0.000 0.908 303 V CB 1.703 33.532 31.823 0.009 0.000 1.001 303 V HN 0.800 nan 8.190 nan 0.000 0.431 304 K N 2.920 123.261 120.400 -0.098 0.000 2.375 304 K HA 0.457 4.780 4.320 0.004 0.000 0.249 304 K C -1.143 175.322 176.600 -0.225 0.000 0.942 304 K CA -0.727 55.404 56.287 -0.259 0.000 0.806 304 K CB 2.140 34.337 32.500 -0.505 0.000 1.227 304 K HN 0.913 nan 8.250 nan 0.000 0.430 305 N N 3.490 122.057 118.700 -0.222 0.000 2.425 305 N HA 0.131 4.873 4.740 0.004 0.000 0.268 305 N C -0.476 174.967 175.510 -0.111 0.000 0.991 305 N CA -0.358 52.673 53.050 -0.032 0.000 0.931 305 N CB 0.553 39.053 38.487 0.022 0.000 1.130 305 N HN 0.647 nan 8.380 nan 0.000 0.493 306 W N 2.022 123.403 121.300 0.135 0.000 3.256 306 W HA 0.202 4.863 4.660 0.003 0.000 0.269 306 W C 1.871 178.454 176.519 0.106 0.000 1.310 306 W CA -0.317 57.102 57.345 0.124 0.000 1.673 306 W CB 0.368 29.919 29.460 0.152 0.000 1.115 306 W HN 0.658 nan 8.180 nan 0.000 0.686 307 E N -0.193 120.149 120.200 0.235 0.000 2.244 307 E HA -0.078 4.275 4.350 0.004 0.000 0.196 307 E C 1.788 178.408 176.600 0.033 0.000 0.939 307 E CA 1.520 57.958 56.400 0.063 0.000 0.884 307 E CB 0.229 29.900 29.700 -0.048 0.000 0.850 307 E HN 0.154 nan 8.360 nan 0.000 0.481 308 T N -2.547 112.025 114.554 0.029 0.000 3.084 308 T HA 0.144 4.496 4.350 0.004 0.000 0.270 308 T C 0.259 174.932 174.700 -0.045 0.000 1.008 308 T CA 0.235 62.331 62.100 -0.006 0.000 0.900 308 T CB 0.381 69.249 68.868 -0.001 0.000 1.084 308 T HN 0.003 nan 8.240 nan 0.000 0.538 309 D N 0.368 120.718 120.400 -0.084 0.000 3.070 309 D HA -0.131 4.511 4.640 0.004 0.000 0.220 309 D C -0.026 176.178 176.300 -0.160 0.000 1.176 309 D CA 0.541 54.446 54.000 -0.159 0.000 0.924 309 D CB -1.748 38.986 40.800 -0.111 0.000 1.124 309 D HN 0.467 nan 8.370 nan 0.000 0.411 310 V N 0.703 120.541 119.914 -0.126 0.000 2.585 310 V HA 0.160 4.283 4.120 0.004 0.000 0.296 310 V C 0.884 176.882 176.094 -0.159 0.000 1.035 310 V CA -0.025 62.204 62.300 -0.118 0.000 1.084 310 V CB 1.689 33.458 31.823 -0.091 0.000 0.953 310 V HN -0.056 nan 8.190 nan 0.000 0.483 311 V N 7.003 126.829 119.914 -0.148 0.000 2.444 311 V HA 0.489 4.611 4.120 0.004 0.000 0.294 311 V C -0.145 175.861 176.094 -0.147 0.000 1.022 311 V CA -0.470 61.737 62.300 -0.156 0.000 0.850 311 V CB 1.618 33.358 31.823 -0.137 0.000 0.992 311 V HN 0.621 nan 8.190 nan 0.000 0.426 312 L N 3.369 124.465 121.223 -0.212 0.000 2.330 312 L HA 0.710 5.052 4.340 0.004 0.000 0.271 312 L C 0.109 176.947 176.870 -0.053 0.000 1.013 312 L CA -0.431 54.255 54.840 -0.256 0.000 0.816 312 L CB 2.267 43.840 42.059 -0.811 0.000 1.287 312 L HN 0.503 nan 8.230 nan 0.000 0.435 313 T N 0.140 114.786 114.554 0.154 0.000 2.797 313 T HA 0.226 4.579 4.350 0.004 0.000 0.279 313 T C -0.910 174.040 174.700 0.416 0.000 0.991 313 T CA -0.450 61.813 62.100 0.273 0.000 0.979 313 T CB 1.549 70.573 68.868 0.261 0.000 0.943 313 T HN 0.464 nan 8.240 nan 0.000 0.444 314 D N 1.814 122.423 120.400 0.349 0.000 2.256 314 D HA 0.302 4.944 4.640 0.004 0.000 0.240 314 D C 0.541 176.945 176.300 0.172 0.000 1.062 314 D CA -0.378 53.776 54.000 0.256 0.000 0.832 314 D CB 1.672 42.644 40.800 0.286 0.000 1.135 314 D HN 0.621 nan 8.370 nan 0.000 0.484 315 T N 1.343 115.886 114.554 -0.018 0.000 2.964 315 T HA -0.036 4.316 4.350 0.004 0.000 0.249 315 T C 1.874 176.366 174.700 -0.347 0.000 1.000 315 T CA -0.260 61.677 62.100 -0.272 0.000 0.992 315 T CB 0.212 68.855 68.868 -0.374 0.000 1.087 315 T HN 0.243 nan 8.240 nan 0.000 0.489 316 L N 3.450 124.548 121.223 -0.208 0.000 2.081 316 L HA -0.177 4.165 4.340 0.004 0.000 0.212 316 L C 2.576 179.184 176.870 -0.437 0.000 1.080 316 L CA 1.951 56.655 54.840 -0.226 0.000 0.754 316 L CB -0.905 41.108 42.059 -0.076 0.000 0.893 316 L HN 0.565 nan 8.230 nan 0.000 0.433 317 H N -1.129 117.506 119.070 -0.725 0.000 2.518 317 H HA -0.157 4.402 4.556 0.004 0.000 0.292 317 H C 1.869 176.844 175.328 -0.589 0.000 1.068 317 H CA 1.401 56.703 56.048 -1.245 0.000 1.275 317 H CB -0.822 28.313 29.762 -1.045 0.000 1.375 317 H HN 0.458 nan 8.280 nan 0.000 0.563 318 L N 0.188 120.832 121.223 -0.965 0.000 2.551 318 L HA -0.042 4.301 4.340 0.004 0.000 0.228 318 L C 1.569 178.225 176.870 -0.356 0.000 1.153 318 L CA 0.662 55.114 54.840 -0.647 0.000 0.851 318 L CB -0.076 41.617 42.059 -0.609 0.000 0.959 318 L HN 0.073 nan 8.230 nan 0.000 0.451 319 K N -0.514 119.698 120.400 -0.312 0.000 2.358 319 K HA 0.148 4.470 4.320 0.004 0.000 0.197 319 K C 0.688 177.215 176.600 -0.120 0.000 1.025 319 K CA 0.053 56.235 56.287 -0.174 0.000 1.104 319 K CB 0.568 32.989 32.500 -0.132 0.000 0.855 319 K HN 0.000 nan 8.250 nan 0.000 0.531 320 S N 1.639 117.239 115.700 -0.166 0.000 2.488 320 S HA 0.069 4.541 4.470 0.004 0.000 0.278 320 S C 1.111 175.691 174.600 -0.034 0.000 1.259 320 S CA 0.012 58.173 58.200 -0.064 0.000 1.061 320 S CB 0.460 63.610 63.200 -0.084 0.000 0.910 320 S HN 0.417 nan 8.310 nan 0.000 0.491 321 T N 4.650 119.203 114.554 -0.002 0.000 3.053 321 T HA 0.272 4.624 4.350 0.004 0.000 0.236 321 T C 1.037 175.744 174.700 0.011 0.000 0.996 321 T CA -0.261 61.839 62.100 -0.000 0.000 1.185 321 T CB -0.652 68.219 68.868 0.004 0.000 0.892 321 T HN 0.550 nan 8.240 nan 0.000 0.432 322 L N 1.916 123.150 121.223 0.018 0.000 2.489 322 L HA 0.185 4.527 4.340 0.004 0.000 0.285 322 L C 0.668 177.554 176.870 0.027 0.000 1.259 322 L CA 0.002 54.853 54.840 0.018 0.000 0.828 322 L CB -0.058 42.010 42.059 0.014 0.000 1.094 322 L HN 0.354 nan 8.230 nan 0.000 0.524 323 E N -0.507 119.708 120.200 0.024 0.000 2.312 323 E HA 0.150 4.502 4.350 0.004 0.000 0.259 323 E C 0.473 177.094 176.600 0.035 0.000 1.122 323 E CA 0.184 56.601 56.400 0.028 0.000 0.922 323 E CB 1.118 30.831 29.700 0.022 0.000 1.109 323 E HN 0.753 nan 8.360 nan 0.000 0.442 324 T N -2.783 111.794 114.554 0.040 0.000 2.978 324 T HA 0.297 4.649 4.350 0.004 0.000 0.248 324 T C 1.300 176.024 174.700 0.040 0.000 1.018 324 T CA 0.375 62.502 62.100 0.043 0.000 1.026 324 T CB 0.505 69.407 68.868 0.056 0.000 1.032 324 T HN 0.741 nan 8.240 nan 0.000 0.485 325 G N 0.452 109.274 108.800 0.036 0.000 2.238 325 G HA2 -0.197 3.766 3.960 0.004 0.000 0.217 325 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 325 G C 0.238 175.160 174.900 0.037 0.000 0.996 325 G CA -0.245 44.877 45.100 0.037 0.000 0.632 325 G HN 0.738 nan 8.290 nan 0.000 0.503 326 C N 1.421 120.744 119.300 0.037 0.000 2.362 326 C HA 0.946 5.409 4.460 0.004 0.000 0.363 326 C C 0.933 175.939 174.990 0.027 0.000 1.220 326 C CA 0.574 59.614 59.018 0.036 0.000 2.379 326 C CB 1.033 28.797 27.740 0.038 0.000 2.351 326 C HN 1.039 nan 8.230 nan 0.000 0.582 327 T N -1.589 112.980 114.554 0.025 0.000 2.812 327 T HA 0.384 4.736 4.350 0.004 0.000 0.294 327 T C 0.151 174.850 174.700 -0.002 0.000 1.159 327 T CA -0.475 61.626 62.100 0.002 0.000 1.008 327 T CB 1.117 69.986 68.868 0.002 0.000 1.289 327 T HN 0.482 nan 8.240 nan 0.000 0.514 328 E N -0.414 119.749 120.200 -0.063 0.000 2.338 328 E HA 0.004 4.357 4.350 0.004 0.000 0.197 328 E C 1.315 177.952 176.600 0.063 0.000 1.007 328 E CA 1.330 57.700 56.400 -0.050 0.000 0.849 328 E CB -0.323 29.292 29.700 -0.142 0.000 0.774 328 E HN 0.787 nan 8.360 nan 0.000 0.506 329 H N -1.415 117.661 119.070 0.011 0.000 2.654 329 H HA 0.395 4.954 4.556 0.004 0.000 0.264 329 H C 0.115 175.448 175.328 0.009 0.000 0.954 329 H CA -0.262 55.791 56.048 0.009 0.000 1.199 329 H CB 1.261 31.029 29.762 0.009 0.000 1.446 329 H HN 0.018 nan 8.280 nan 0.000 0.516 330 I N 0.477 121.124 120.570 0.128 0.000 2.752 330 I HA 0.212 4.385 4.170 0.004 0.000 0.295 330 I C -1.485 174.665 176.117 0.054 0.000 1.219 330 I CA -0.849 60.497 61.300 0.076 0.000 1.030 330 I CB 2.280 40.322 38.000 0.069 0.000 1.259 330 I HN 0.066 nan 8.210 nan 0.000 0.423 331 C N 7.686 127.011 119.300 0.041 0.000 2.322 331 C HA 0.569 5.031 4.460 0.004 0.000 0.324 331 C C 0.573 175.586 174.990 0.038 0.000 1.284 331 C CA -0.527 58.512 59.018 0.035 0.000 1.606 331 C CB 0.775 28.529 27.740 0.023 0.000 2.251 331 C HN 0.825 nan 8.230 nan 0.000 0.502 332 M N 4.893 124.520 119.600 0.044 0.000 2.673 332 M HA 0.205 4.687 4.480 0.004 0.000 0.334 332 M C 1.735 178.073 176.300 0.064 0.000 1.211 332 M CA 0.018 55.349 55.300 0.051 0.000 0.962 332 M CB 0.110 32.739 32.600 0.049 0.000 1.343 332 M HN 0.998 nan 8.290 nan 0.000 0.511 333 G N 1.300 110.137 108.800 0.063 0.000 2.485 333 G HA2 -0.216 3.746 3.960 0.004 0.000 0.221 333 G HA3 -0.216 3.746 3.960 0.004 0.000 0.221 333 G C 1.391 176.366 174.900 0.124 0.000 1.115 333 G CA 1.483 46.633 45.100 0.084 0.000 0.751 333 G HN 0.581 nan 8.290 nan 0.000 0.567 334 S N -0.411 115.356 115.700 0.111 0.000 2.572 334 S HA 0.399 4.872 4.470 0.004 0.000 0.228 334 S C 0.522 175.202 174.600 0.134 0.000 0.963 334 S CA -0.674 57.609 58.200 0.138 0.000 0.939 334 S CB 0.051 63.312 63.200 0.103 0.000 0.804 334 S HN 0.022 nan 8.310 nan 0.000 0.480 335 I N 2.408 123.048 120.570 0.118 0.000 2.371 335 I HA 0.264 4.436 4.170 0.004 0.000 0.290 335 I C 1.383 177.580 176.117 0.134 0.000 1.028 335 I CA -0.263 61.099 61.300 0.103 0.000 1.345 335 I CB 1.052 39.096 38.000 0.074 0.000 1.407 335 I HN 0.301 nan 8.210 nan 0.000 0.501 336 M N 7.090 126.771 119.600 0.134 0.000 2.065 336 M HA -0.057 4.425 4.480 0.004 0.000 0.259 336 M C 0.392 176.739 176.300 0.078 0.000 1.071 336 M CA 2.206 57.600 55.300 0.157 0.000 1.109 336 M CB 0.049 32.715 32.600 0.111 0.000 1.313 336 M HN 0.469 nan 8.290 nan 0.000 0.408 337 L N 0.274 121.514 121.223 0.028 0.000 2.470 337 L HA 0.422 4.764 4.340 0.004 0.000 0.253 337 L C -2.096 174.800 176.870 0.044 0.000 1.163 337 L CA -1.754 53.093 54.840 0.011 0.000 0.932 337 L CB 0.147 42.155 42.059 -0.086 0.000 1.213 337 L HN 0.110 nan 8.230 nan 0.000 0.485 349 R N 1.344 121.835 120.500 -0.014 0.000 2.679 349 R HA 0.628 4.971 4.340 0.004 0.000 0.269 349 R C 0.148 176.455 176.300 0.011 0.000 1.076 349 R CA -0.288 55.811 56.100 -0.001 0.000 1.160 349 R CB 0.958 31.258 30.300 -0.002 0.000 1.054 349 R HN 0.748 nan 8.270 nan 0.000 0.507 350 T N 1.492 116.058 114.554 0.021 0.000 2.918 350 T HA 0.147 4.500 4.350 0.004 0.000 0.283 350 T C 1.177 175.903 174.700 0.045 0.000 1.001 350 T CA -0.776 61.341 62.100 0.028 0.000 1.041 350 T CB 1.398 70.281 68.868 0.025 0.000 1.028 350 T HN 0.412 nan 8.240 nan 0.000 0.511 351 K N 0.720 121.148 120.400 0.046 0.000 2.152 351 K HA -0.171 4.151 4.320 0.004 0.000 0.206 351 K C 1.842 178.487 176.600 0.075 0.000 1.048 351 K CA 1.534 57.860 56.287 0.066 0.000 0.933 351 K CB -0.123 32.405 32.500 0.047 0.000 0.721 351 K HN 0.640 nan 8.250 nan 0.000 0.447 352 D N 1.643 122.074 120.400 0.052 0.000 2.103 352 D HA -0.219 4.423 4.640 0.004 0.000 0.190 352 D C 1.829 178.169 176.300 0.066 0.000 0.997 352 D CA 1.800 55.829 54.000 0.048 0.000 0.833 352 D CB 0.013 40.832 40.800 0.031 0.000 0.961 352 D HN 0.329 nan 8.370 nan 0.000 0.447 353 Q N -0.811 119.023 119.800 0.058 0.000 2.403 353 Q HA 0.036 4.379 4.340 0.004 0.000 0.203 353 Q C 1.856 177.898 176.000 0.071 0.000 0.932 353 Q CA 0.104 55.941 55.803 0.057 0.000 0.945 353 Q CB 0.111 28.871 28.738 0.037 0.000 1.045 353 Q HN 0.334 nan 8.270 nan 0.000 0.511 354 L N -0.133 121.148 121.223 0.095 0.000 2.145 354 L HA 0.115 4.457 4.340 0.004 0.000 0.201 354 L C 1.957 178.900 176.870 0.121 0.000 1.075 354 L CA 1.222 56.129 54.840 0.111 0.000 0.773 354 L CB -0.547 41.590 42.059 0.130 0.000 0.936 354 L HN 0.169 nan 8.230 nan 0.000 0.451 355 F N 1.889 121.857 119.950 0.031 0.000 2.126 355 F HA -0.117 4.413 4.527 0.004 0.000 0.299 355 F C -0.566 175.242 175.800 0.014 0.000 1.096 355 F CA 1.860 59.860 58.000 -0.001 0.000 1.255 355 F CB -1.332 37.655 39.000 -0.023 0.000 0.997 355 F HN 0.178 nan 8.300 nan 0.000 0.479 356 P HA -0.214 nan 4.420 nan 0.000 0.215 356 P C 2.123 179.411 177.300 -0.019 0.000 1.153 356 P CA 1.757 64.899 63.100 0.070 0.000 0.853 356 P CB -0.246 31.512 31.700 0.097 0.000 0.788 357 L N -0.675 120.550 121.223 0.004 0.000 2.083 357 L HA -0.152 4.190 4.340 0.004 0.000 0.209 357 L C 2.785 179.669 176.870 0.024 0.000 1.083 357 L CA 1.651 56.506 54.840 0.026 0.000 0.752 357 L CB -1.100 40.982 42.059 0.038 0.000 0.899 357 L HN -0.039 nan 8.230 nan 0.000 0.433 358 A N -0.282 122.485 122.820 -0.088 0.000 1.930 358 A HA -0.219 4.103 4.320 0.004 0.000 0.217 358 A C 2.395 179.842 177.584 -0.228 0.000 1.175 358 A CA 1.634 53.581 52.037 -0.150 0.000 0.627 358 A CB -0.355 18.330 19.000 -0.524 0.000 0.815 358 A HN 0.290 nan 8.150 nan 0.000 0.443 359 K N -0.007 120.129 120.400 -0.439 0.000 2.002 359 K HA -0.192 4.131 4.320 0.004 0.000 0.209 359 K C 1.917 178.496 176.600 -0.033 0.000 1.048 359 K CA 1.700 57.805 56.287 -0.304 0.000 0.930 359 K CB -0.216 32.134 32.500 -0.249 0.000 0.714 359 K HN 0.636 nan 8.250 nan 0.000 0.438 360 E N -0.118 120.095 120.200 0.021 0.000 2.085 360 E HA -0.231 4.122 4.350 0.004 0.000 0.194 360 E C 1.927 178.593 176.600 0.109 0.000 0.994 360 E CA 1.460 57.907 56.400 0.079 0.000 0.801 360 E CB -0.320 29.428 29.700 0.079 0.000 0.743 360 E HN 0.324 nan 8.360 nan 0.000 0.453 361 F N 1.756 121.726 119.950 0.032 0.000 2.075 361 F HA -0.165 4.364 4.527 0.004 0.000 0.297 361 F C 1.972 177.832 175.800 0.099 0.000 1.113 361 F CA 1.363 59.408 58.000 0.075 0.000 1.218 361 F CB -0.298 38.750 39.000 0.079 0.000 0.984 361 F HN -0.113 nan 8.300 nan 0.000 0.472 362 L N 0.045 121.142 121.223 -0.210 0.000 2.131 362 L HA -0.205 4.137 4.340 0.004 0.000 0.210 362 L C 2.102 178.935 176.870 -0.061 0.000 1.092 362 L CA 1.220 55.967 54.840 -0.155 0.000 0.759 362 L CB -0.850 41.270 42.059 0.102 0.000 0.903 362 L HN 0.134 nan 8.230 nan 0.000 0.435 363 D N -0.137 120.277 120.400 0.023 0.000 2.097 363 D HA -0.179 4.463 4.640 0.004 0.000 0.197 363 D C 2.299 178.611 176.300 0.019 0.000 0.984 363 D CA 1.157 55.242 54.000 0.141 0.000 0.826 363 D CB -0.187 40.813 40.800 0.333 0.000 0.973 363 D HN 0.392 nan 8.370 nan 0.000 0.460 364 Q N -0.552 119.197 119.800 -0.084 0.000 2.050 364 Q HA -0.198 4.145 4.340 0.004 0.000 0.202 364 Q C 2.107 177.871 176.000 -0.393 0.000 0.980 364 Q CA 1.156 56.873 55.803 -0.144 0.000 0.840 364 Q CB -0.350 28.361 28.738 -0.044 0.000 0.898 364 Q HN 0.353 nan 8.270 nan 0.000 0.424 365 Y N 0.433 120.261 120.300 -0.788 0.000 2.053 365 Y HA -0.338 4.215 4.550 0.004 0.000 0.277 365 Y C 1.864 177.247 175.900 -0.862 0.000 1.159 365 Y CA 1.686 59.025 58.100 -1.269 0.000 1.125 365 Y CB -0.742 36.931 38.460 -1.311 0.000 0.969 365 Y HN 0.087 nan 8.280 nan 0.000 0.492 366 Y N 0.007 119.803 120.300 -0.841 0.000 2.274 366 Y HA -0.241 4.311 4.550 0.004 0.000 0.290 366 Y C 2.766 178.372 175.900 -0.490 0.000 1.145 366 Y CA 1.804 59.442 58.100 -0.770 0.000 1.203 366 Y CB -0.395 37.526 38.460 -0.898 0.000 0.984 366 Y HN 0.139 nan 8.280 nan 0.000 0.533 367 S N -0.776 114.802 115.700 -0.203 0.000 2.383 367 S HA -0.209 4.263 4.470 0.004 0.000 0.227 367 S C 2.248 176.723 174.600 -0.208 0.000 1.026 367 S CA 1.199 59.329 58.200 -0.116 0.000 0.981 367 S CB -0.617 62.507 63.200 -0.126 0.000 0.818 367 S HN 0.636 nan 8.310 nan 0.000 0.472 368 S N 2.825 118.327 115.700 -0.331 0.000 2.400 368 S HA -0.105 4.367 4.470 0.004 0.000 0.232 368 S C 1.727 176.172 174.600 -0.258 0.000 1.025 368 S CA 1.320 59.370 58.200 -0.250 0.000 0.993 368 S CB -0.882 62.156 63.200 -0.271 0.000 0.808 368 S HN 0.725 nan 8.310 nan 0.000 0.478 369 I N -2.245 118.072 120.570 -0.423 0.000 3.793 369 I HA 0.350 4.522 4.170 0.004 0.000 0.315 369 I C 0.037 176.047 176.117 -0.177 0.000 1.275 369 I CA -0.352 60.759 61.300 -0.316 0.000 1.214 369 I CB -0.587 37.136 38.000 -0.463 0.000 1.018 369 I HN 0.031 nan 8.210 nan 0.000 0.439 370 K N 2.413 122.727 120.400 -0.144 0.000 3.372 370 K HA -0.119 4.204 4.320 0.004 0.000 0.272 370 K C -0.240 176.351 176.600 -0.016 0.000 1.037 370 K CA 0.206 56.459 56.287 -0.057 0.000 0.777 370 K CB -1.002 31.472 32.500 -0.045 0.000 1.347 370 K HN 0.471 nan 8.250 nan 0.000 0.460 371 R N 0.250 120.759 120.500 0.015 0.000 2.563 371 R HA 0.114 4.457 4.340 0.004 0.000 0.443 371 R C -0.280 176.086 176.300 0.110 0.000 0.956 371 R CA -0.408 55.741 56.100 0.082 0.000 1.141 371 R CB 0.034 30.424 30.300 0.149 0.000 1.553 371 R HN 0.229 nan 8.270 nan 0.000 0.577 372 F N 1.588 121.514 119.950 -0.039 0.000 2.578 372 F HA 0.267 4.796 4.527 0.004 0.000 0.381 372 F C 1.428 177.301 175.800 0.122 0.000 1.069 372 F CA 1.906 59.900 58.000 -0.010 0.000 1.231 372 F CB 0.669 39.645 39.000 -0.040 0.000 1.086 372 F HN 0.531 nan 8.300 nan 0.000 0.564 373 G N 3.105 111.827 108.800 -0.130 0.000 2.176 373 G HA2 -0.303 3.659 3.960 0.004 0.000 0.253 373 G HA3 -0.303 3.659 3.960 0.004 0.000 0.253 373 G C 0.397 175.222 174.900 -0.124 0.000 0.979 373 G CA 0.318 45.296 45.100 -0.202 0.000 0.641 373 G HN 1.170 nan 8.290 nan 0.000 0.530 374 S N -0.392 115.265 115.700 -0.072 0.000 2.606 374 S HA 0.440 4.912 4.470 0.004 0.000 0.257 374 S C 1.420 175.941 174.600 -0.131 0.000 1.327 374 S CA 0.744 58.903 58.200 -0.069 0.000 0.984 374 S CB 1.472 64.659 63.200 -0.022 0.000 0.941 374 S HN 0.506 nan 8.310 nan 0.000 0.576 375 K N 0.320 120.664 120.400 -0.093 0.000 2.097 375 K HA -0.050 4.272 4.320 0.004 0.000 0.205 375 K C 2.290 178.818 176.600 -0.120 0.000 1.050 375 K CA 1.103 57.329 56.287 -0.102 0.000 0.938 375 K CB -0.888 31.577 32.500 -0.059 0.000 0.718 375 K HN 0.736 nan 8.250 nan 0.000 0.442 376 A N 0.791 123.559 122.820 -0.087 0.000 1.883 376 A HA -0.254 4.069 4.320 0.004 0.000 0.217 376 A C 2.052 179.464 177.584 -0.286 0.000 1.186 376 A CA 1.874 53.873 52.037 -0.063 0.000 0.624 376 A CB -1.055 18.001 19.000 0.094 0.000 0.822 376 A HN 0.627 nan 8.150 nan 0.000 0.444 377 H N -1.362 117.242 119.070 -0.776 0.000 2.290 377 H HA -0.142 4.417 4.556 0.004 0.000 0.298 377 H C 2.074 177.022 175.328 -0.634 0.000 1.087 377 H CA 1.649 56.920 56.048 -1.295 0.000 1.291 377 H CB -0.069 29.025 29.762 -1.113 0.000 1.369 377 H HN 0.336 nan 8.280 nan 0.000 0.492 378 M N 0.753 120.056 119.600 -0.494 0.000 2.132 378 M HA -0.139 4.343 4.480 0.004 0.000 0.263 378 M C 1.720 177.883 176.300 -0.228 0.000 1.065 378 M CA 1.089 56.141 55.300 -0.413 0.000 1.122 378 M CB -0.757 31.652 32.600 -0.318 0.000 1.365 378 M HN 0.319 nan 8.290 nan 0.000 0.411 379 D N -0.077 120.224 120.400 -0.166 0.000 2.123 379 D HA -0.166 4.476 4.640 0.004 0.000 0.196 379 D C 2.067 178.337 176.300 -0.050 0.000 0.992 379 D CA 1.172 55.120 54.000 -0.087 0.000 0.833 379 D CB -0.312 40.455 40.800 -0.055 0.000 0.954 379 D HN 0.129 nan 8.370 nan 0.000 0.455 380 R N 0.860 121.331 120.500 -0.047 0.000 2.080 380 R HA -0.040 4.302 4.340 0.004 0.000 0.236 380 R C 2.365 178.676 176.300 0.018 0.000 1.137 380 R CA 1.038 57.157 56.100 0.032 0.000 0.943 380 R CB -1.056 29.324 30.300 0.134 0.000 0.846 380 R HN 0.204 nan 8.270 nan 0.000 0.431 381 L N 0.340 121.548 121.223 -0.025 0.000 2.081 381 L HA -0.199 4.143 4.340 0.004 0.000 0.212 381 L C 2.568 179.514 176.870 0.126 0.000 1.080 381 L CA 1.963 56.821 54.840 0.030 0.000 0.754 381 L CB -0.408 41.619 42.059 -0.054 0.000 0.893 381 L HN 0.456 nan 8.230 nan 0.000 0.433 382 E N -0.336 119.875 120.200 0.019 0.000 2.072 382 E HA -0.262 4.090 4.350 0.004 0.000 0.190 382 E C 2.007 178.619 176.600 0.021 0.000 0.982 382 E CA 1.032 57.432 56.400 -0.001 0.000 0.803 382 E CB 0.112 29.785 29.700 -0.045 0.000 0.755 382 E HN 0.453 nan 8.360 nan 0.000 0.453 383 E N 0.012 120.226 120.200 0.024 0.000 2.023 383 E HA -0.185 4.167 4.350 0.004 0.000 0.196 383 E C 2.143 178.773 176.600 0.051 0.000 1.003 383 E CA 1.553 57.973 56.400 0.034 0.000 0.809 383 E CB 0.099 29.823 29.700 0.040 0.000 0.755 383 E HN 0.110 nan 8.360 nan 0.000 0.449 384 V N 1.971 121.910 119.914 0.042 0.000 2.332 384 V HA -0.323 3.800 4.120 0.004 0.000 0.248 384 V C 2.370 178.534 176.094 0.116 0.000 1.055 384 V CA 2.203 64.487 62.300 -0.027 0.000 1.038 384 V CB -0.928 30.733 31.823 -0.270 0.000 0.651 384 V HN 0.440 nan 8.190 nan 0.000 0.450 385 N N 0.090 118.978 118.700 0.314 0.000 2.025 385 N HA -0.256 4.486 4.740 0.004 0.000 0.194 385 N C 1.982 177.513 175.510 0.035 0.000 1.044 385 N CA 1.732 54.893 53.050 0.185 0.000 0.851 385 N CB -0.075 38.256 38.487 -0.260 0.000 1.036 385 N HN 0.474 nan 8.380 nan 0.000 0.422 386 K N 0.745 121.150 120.400 0.009 0.000 2.034 386 K HA -0.231 4.091 4.320 0.004 0.000 0.214 386 K C 2.065 178.685 176.600 0.033 0.000 1.051 386 K CA 1.727 58.015 56.287 0.001 0.000 0.931 386 K CB -0.238 32.263 32.500 0.002 0.000 0.715 386 K HN 0.337 nan 8.250 nan 0.000 0.446 387 E N 0.668 120.906 120.200 0.063 0.000 2.085 387 E HA -0.201 4.152 4.350 0.004 0.000 0.194 387 E C 1.972 178.636 176.600 0.106 0.000 0.994 387 E CA 1.145 57.599 56.400 0.089 0.000 0.801 387 E CB -0.002 29.774 29.700 0.127 0.000 0.743 387 E HN 0.284 nan 8.360 nan 0.000 0.453 388 I N 1.132 121.778 120.570 0.126 0.000 2.252 388 I HA -0.252 3.920 4.170 0.004 0.000 0.245 388 I C 2.503 178.670 176.117 0.082 0.000 1.102 388 I CA 1.366 62.751 61.300 0.142 0.000 1.385 388 I CB -0.455 37.665 38.000 0.201 0.000 1.064 388 I HN 0.223 nan 8.210 nan 0.000 0.414 389 E N 0.454 120.680 120.200 0.045 0.000 2.106 389 E HA -0.217 4.135 4.350 0.004 0.000 0.192 389 E C 2.168 178.779 176.600 0.017 0.000 0.984 389 E CA 1.605 58.013 56.400 0.013 0.000 0.806 389 E CB -0.287 29.399 29.700 -0.024 0.000 0.750 389 E HN 0.322 nan 8.360 nan 0.000 0.458 390 S N 0.467 116.182 115.700 0.025 0.000 2.362 390 S HA -0.091 4.382 4.470 0.004 0.000 0.221 390 S C 2.172 176.788 174.600 0.028 0.000 1.032 390 S CA 1.644 59.857 58.200 0.023 0.000 0.973 390 S CB -0.308 62.907 63.200 0.024 0.000 0.849 390 S HN 0.555 nan 8.310 nan 0.000 0.465 391 T N -3.248 111.332 114.554 0.042 0.000 3.001 391 T HA 0.379 4.732 4.350 0.004 0.000 0.251 391 T C 0.814 175.537 174.700 0.038 0.000 1.040 391 T CA 0.857 62.980 62.100 0.038 0.000 0.985 391 T CB 0.096 68.991 68.868 0.045 0.000 1.011 391 T HN 0.301 nan 8.240 nan 0.000 0.509 392 S N -0.486 115.246 115.700 0.053 0.000 2.765 392 S HA -0.148 4.324 4.470 0.004 0.000 0.266 392 S C 0.337 174.980 174.600 0.072 0.000 1.302 392 S CA 1.402 59.634 58.200 0.053 0.000 1.274 392 S CB -1.897 61.320 63.200 0.028 0.000 1.559 392 S HN 1.002 nan 8.310 nan 0.000 0.658 393 T N -0.902 113.708 114.554 0.094 0.000 2.606 393 T HA 0.712 5.064 4.350 0.004 0.000 0.280 393 T C -2.136 172.704 174.700 0.234 0.000 1.074 393 T CA 0.211 62.373 62.100 0.104 0.000 1.140 393 T CB 1.407 70.260 68.868 -0.025 0.000 1.631 393 T HN 0.985 nan 8.240 nan 0.000 0.464 394 Y N -0.363 119.933 120.300 -0.006 0.000 2.661 394 Y HA 0.650 5.202 4.550 0.004 0.000 0.339 394 Y C -1.707 174.197 175.900 0.006 0.000 1.186 394 Y CA -1.274 56.834 58.100 0.013 0.000 1.137 394 Y CB 0.632 39.114 38.460 0.036 0.000 1.354 394 Y HN 0.408 nan 8.280 nan 0.000 0.469 395 Q N 3.632 123.487 119.800 0.092 0.000 2.257 395 Q HA 0.500 4.842 4.340 0.004 0.000 0.255 395 Q C -0.489 175.584 176.000 0.122 0.000 0.920 395 Q CA -0.660 55.156 55.803 0.022 0.000 0.927 395 Q CB 2.432 31.199 28.738 0.047 0.000 1.229 395 Q HN 0.829 nan 8.270 nan 0.000 0.433 396 L N 1.665 122.918 121.223 0.051 0.000 2.466 396 L HA 0.278 4.620 4.340 0.004 0.000 0.257 396 L C 0.808 177.715 176.870 0.061 0.000 1.189 396 L CA -0.557 54.348 54.840 0.107 0.000 0.813 396 L CB 0.323 42.409 42.059 0.044 0.000 1.118 396 L HN 0.226 nan 8.230 nan 0.000 0.471 397 K N 0.834 121.258 120.400 0.039 0.000 2.098 397 K HA 0.114 4.436 4.320 0.004 0.000 0.257 397 K C 0.340 176.915 176.600 -0.040 0.000 0.999 397 K CA -0.385 55.901 56.287 -0.000 0.000 0.924 397 K CB 0.935 33.425 32.500 -0.016 0.000 1.028 397 K HN 0.425 nan 8.250 nan 0.000 0.466 398 D N 0.349 120.728 120.400 -0.036 0.000 2.158 398 D HA -0.175 4.467 4.640 0.004 0.000 0.197 398 D C 1.588 177.853 176.300 -0.059 0.000 0.995 398 D CA 2.143 56.114 54.000 -0.049 0.000 0.846 398 D CB -0.027 40.753 40.800 -0.033 0.000 0.941 398 D HN 0.745 nan 8.370 nan 0.000 0.456 399 T N -1.445 113.069 114.554 -0.067 0.000 2.821 399 T HA -0.124 4.229 4.350 0.004 0.000 0.267 399 T C 1.698 176.307 174.700 -0.151 0.000 1.046 399 T CA 1.025 63.085 62.100 -0.067 0.000 1.139 399 T CB -0.340 68.505 68.868 -0.039 0.000 0.871 399 T HN 0.247 nan 8.240 nan 0.000 0.454 400 E N 0.944 120.967 120.200 -0.296 0.000 2.107 400 E HA 0.065 4.417 4.350 0.004 0.000 0.191 400 E C 2.121 178.764 176.600 0.071 0.000 0.982 400 E CA 0.636 56.884 56.400 -0.254 0.000 0.809 400 E CB -0.294 29.300 29.700 -0.176 0.000 0.756 400 E HN 0.291 nan 8.360 nan 0.000 0.459 401 L N 1.424 122.626 121.223 -0.036 0.000 2.017 401 L HA -0.160 4.182 4.340 0.004 0.000 0.208 401 L C 2.114 178.937 176.870 -0.077 0.000 1.073 401 L CA 1.593 56.365 54.840 -0.114 0.000 0.745 401 L CB -0.257 41.687 42.059 -0.190 0.000 0.894 401 L HN 0.096 nan 8.230 nan 0.000 0.432 402 I N -1.669 118.880 120.570 -0.034 0.000 2.226 402 I HA -0.343 3.829 4.170 0.004 0.000 0.245 402 I C 2.406 178.591 176.117 0.113 0.000 1.100 402 I CA 1.709 63.011 61.300 0.003 0.000 1.374 402 I CB -0.529 37.475 38.000 0.006 0.000 1.057 402 I HN 0.379 nan 8.210 nan 0.000 0.413 403 Y N 1.721 122.071 120.300 0.083 0.000 2.181 403 Y HA -0.157 4.395 4.550 0.004 0.000 0.288 403 Y C 2.376 178.431 175.900 0.257 0.000 1.146 403 Y CA 1.577 59.799 58.100 0.203 0.000 1.164 403 Y CB -0.819 37.754 38.460 0.188 0.000 0.982 403 Y HN 0.063 nan 8.280 nan 0.000 0.515 404 G N 0.089 108.999 108.800 0.183 0.000 2.433 404 G HA2 -0.281 3.682 3.960 0.004 0.000 0.216 404 G HA3 -0.281 3.682 3.960 0.004 0.000 0.216 404 G C 1.846 176.693 174.900 -0.089 0.000 1.186 404 G CA 1.209 46.341 45.100 0.053 0.000 0.779 404 G HN 0.630 nan 8.290 nan 0.000 0.543 405 A N 0.953 123.715 122.820 -0.097 0.000 1.883 405 A HA -0.072 4.251 4.320 0.004 0.000 0.217 405 A C 2.313 179.925 177.584 0.046 0.000 1.186 405 A CA 2.108 54.086 52.037 -0.099 0.000 0.624 405 A CB -0.452 18.502 19.000 -0.076 0.000 0.822 405 A HN 0.373 nan 8.150 nan 0.000 0.444 406 K N -1.398 119.085 120.400 0.138 0.000 2.074 406 K HA -0.218 4.105 4.320 0.004 0.000 0.209 406 K C 1.949 178.656 176.600 0.179 0.000 1.048 406 K CA 1.917 58.388 56.287 0.306 0.000 0.926 406 K CB -0.372 32.348 32.500 0.368 0.000 0.713 406 K HN 0.654 nan 8.250 nan 0.000 0.444 407 H N -0.105 118.886 119.070 -0.131 0.000 2.462 407 H HA 0.043 4.601 4.556 0.004 0.000 0.292 407 H C 1.872 177.056 175.328 -0.241 0.000 1.049 407 H CA 1.079 56.938 56.048 -0.314 0.000 1.334 407 H CB -0.057 29.419 29.762 -0.477 0.000 1.404 407 H HN 0.272 nan 8.280 nan 0.000 0.544 408 A N 0.344 123.064 122.820 -0.167 0.000 1.873 408 A HA -0.191 4.131 4.320 0.004 0.000 0.215 408 A C 2.062 179.623 177.584 -0.038 0.000 1.186 408 A CA 1.342 53.158 52.037 -0.369 0.000 0.616 408 A CB -0.972 17.397 19.000 -1.052 0.000 0.823 408 A HN 0.571 nan 8.150 nan 0.000 0.442 409 W N 1.003 122.285 121.300 -0.030 0.000 2.333 409 W HA -0.157 4.505 4.660 0.004 0.000 0.316 409 W C 2.373 178.844 176.519 -0.080 0.000 1.215 409 W CA 1.702 59.091 57.345 0.072 0.000 1.278 409 W CB -0.798 28.706 29.460 0.072 0.000 1.154 409 W HN 0.369 nan 8.180 nan 0.000 0.486 410 R N 0.252 120.639 120.500 -0.188 0.000 2.170 410 R HA -0.192 4.150 4.340 0.004 0.000 0.242 410 R C 1.352 177.427 176.300 -0.375 0.000 1.145 410 R CA 1.774 57.498 56.100 -0.627 0.000 0.984 410 R CB -0.463 28.996 30.300 -1.401 0.000 0.869 410 R HN 0.117 nan 8.270 nan 0.000 0.455 411 N N -0.032 118.536 118.700 -0.220 0.000 2.280 411 N HA 0.057 4.799 4.740 0.004 0.000 0.192 411 N C -0.519 174.949 175.510 -0.071 0.000 1.109 411 N CA 0.465 53.427 53.050 -0.146 0.000 0.855 411 N CB 0.812 39.225 38.487 -0.123 0.000 0.974 411 N HN 0.132 nan 8.380 nan 0.000 0.482 412 A N 1.101 123.930 122.820 0.015 0.000 2.541 412 A HA 0.143 4.466 4.320 0.004 0.000 0.293 412 A C 1.371 178.949 177.584 -0.009 0.000 1.307 412 A CA -0.153 51.907 52.037 0.040 0.000 0.978 412 A CB -0.282 18.809 19.000 0.153 0.000 1.111 412 A HN 0.286 nan 8.150 nan 0.000 0.535 413 S N 2.572 118.229 115.700 -0.072 0.000 2.474 413 S HA -0.126 4.346 4.470 0.004 0.000 0.235 413 S C 1.434 175.994 174.600 -0.066 0.000 0.997 413 S CA 0.905 59.063 58.200 -0.071 0.000 0.949 413 S CB -0.156 62.970 63.200 -0.123 0.000 0.766 413 S HN 0.761 nan 8.310 nan 0.000 0.517 414 R N -0.298 120.138 120.500 -0.107 0.000 2.310 414 R HA 0.253 4.595 4.340 0.004 0.000 0.202 414 R C -0.005 176.321 176.300 0.044 0.000 0.933 414 R CA -0.043 56.011 56.100 -0.077 0.000 1.054 414 R CB -0.097 29.974 30.300 -0.382 0.000 0.985 414 R HN 0.409 nan 8.270 nan 0.000 0.489 415 C N 0.495 119.806 119.300 0.018 0.000 2.255 415 C HA 0.230 4.692 4.460 0.004 0.000 0.326 415 C C 1.857 176.821 174.990 -0.044 0.000 1.258 415 C CA -0.678 58.375 59.018 0.058 0.000 1.676 415 C CB 0.586 28.431 27.740 0.175 0.000 2.314 415 C HN 0.254 nan 8.230 nan 0.000 0.509 416 V N 5.882 125.726 119.914 -0.117 0.000 3.217 416 V HA 0.156 4.278 4.120 0.004 0.000 0.264 416 V C 1.900 178.016 176.094 0.037 0.000 1.135 416 V CA 2.292 64.433 62.300 -0.265 0.000 1.142 416 V CB -0.095 31.599 31.823 -0.214 0.000 0.754 416 V HN 1.075 nan 8.190 nan 0.000 0.484 417 G N -0.883 107.975 108.800 0.096 0.000 3.141 417 G HA2 -0.012 3.950 3.960 0.004 0.000 0.218 417 G HA3 -0.012 3.950 3.960 0.004 0.000 0.218 417 G C 1.337 176.286 174.900 0.082 0.000 1.170 417 G CA -0.266 44.910 45.100 0.127 0.000 0.769 417 G HN 0.425 nan 8.290 nan 0.000 0.546 418 R N -0.179 120.320 120.500 -0.002 0.000 2.303 418 R HA 0.015 4.357 4.340 0.004 0.000 0.225 418 R C 2.023 177.883 176.300 -0.735 0.000 1.114 418 R CA 0.421 56.274 56.100 -0.412 0.000 1.007 418 R CB -0.247 29.891 30.300 -0.269 0.000 0.861 418 R HN 0.454 nan 8.270 nan 0.000 0.471 419 I N 0.888 121.111 120.570 -0.578 0.000 2.700 419 I HA -0.230 3.942 4.170 0.004 0.000 0.261 419 I C 1.237 177.197 176.117 -0.260 0.000 1.219 419 I CA 1.200 62.245 61.300 -0.426 0.000 1.463 419 I CB 0.143 38.103 38.000 -0.066 0.000 1.092 419 I HN 0.199 nan 8.210 nan 0.000 0.452 420 Q N 0.413 120.015 119.800 -0.330 0.000 2.360 420 Q HA -0.082 4.260 4.340 0.004 0.000 0.202 420 Q C 1.574 177.105 176.000 -0.780 0.000 0.915 420 Q CA 0.220 55.837 55.803 -0.310 0.000 0.943 420 Q CB -0.146 28.586 28.738 -0.011 0.000 1.064 420 Q HN 0.778 nan 8.270 nan 0.000 0.511 421 W N 1.481 122.001 121.300 -1.301 0.000 2.308 421 W HA -0.265 4.397 4.660 0.004 0.000 0.301 421 W C 1.180 177.347 176.519 -0.587 0.000 1.220 421 W CA 1.676 58.104 57.345 -1.529 0.000 1.240 421 W CB -1.140 27.630 29.460 -1.150 0.000 1.142 421 W HN 0.119 nan 8.180 nan 0.000 0.521 422 S N 0.843 115.697 115.700 -1.411 0.000 2.436 422 S HA -0.027 4.445 4.470 0.004 0.000 0.228 422 S C 0.726 175.066 174.600 -0.435 0.000 1.014 422 S CA 0.584 58.101 58.200 -1.139 0.000 0.950 422 S CB -0.405 62.036 63.200 -1.266 0.000 0.784 422 S HN 0.210 nan 8.310 nan 0.000 0.504 423 K N 1.738 121.975 120.400 -0.271 0.000 2.183 423 K HA 0.489 4.811 4.320 0.004 0.000 0.272 423 K C -1.182 175.490 176.600 0.121 0.000 1.113 423 K CA -0.214 56.044 56.287 -0.049 0.000 0.949 423 K CB 0.480 32.989 32.500 0.015 0.000 1.365 423 K HN 0.167 nan 8.250 nan 0.000 0.420 424 L N 1.972 123.247 121.223 0.086 0.000 2.470 424 L HA 0.279 4.622 4.340 0.004 0.000 0.268 424 L C -1.419 175.429 176.870 -0.037 0.000 0.964 424 L CA -0.604 54.312 54.840 0.126 0.000 0.839 424 L CB 2.055 44.264 42.059 0.249 0.000 1.276 424 L HN 0.346 nan 8.230 nan 0.000 0.403 425 Q N 3.179 122.906 119.800 -0.121 0.000 2.322 425 Q HA 0.568 4.910 4.340 0.004 0.000 0.256 425 Q C -1.564 174.081 176.000 -0.592 0.000 0.960 425 Q CA -0.186 55.382 55.803 -0.392 0.000 0.934 425 Q CB 1.258 29.713 28.738 -0.471 0.000 1.200 425 Q HN 0.542 nan 8.270 nan 0.000 0.435 426 V N 5.977 125.564 119.914 -0.546 0.000 2.370 426 V HA 0.410 4.532 4.120 0.004 0.000 0.279 426 V C -0.686 175.060 176.094 -0.580 0.000 1.029 426 V CA -0.509 61.520 62.300 -0.453 0.000 0.870 426 V CB 0.413 32.087 31.823 -0.248 0.000 0.984 426 V HN 0.633 nan 8.190 nan 0.000 0.451 427 F N 2.596 122.400 119.950 -0.243 0.000 2.385 427 F HA 0.384 4.913 4.527 0.004 0.000 0.360 427 F C 0.451 176.080 175.800 -0.285 0.000 1.122 427 F CA -1.158 56.700 58.000 -0.236 0.000 1.090 427 F CB 1.159 40.022 39.000 -0.227 0.000 1.150 427 F HN 0.413 nan 8.300 nan 0.000 0.472 428 D N 3.164 123.534 120.400 -0.051 0.000 2.365 428 D HA 0.388 5.030 4.640 0.004 0.000 0.237 428 D C 0.146 176.298 176.300 -0.246 0.000 1.190 428 D CA 0.153 54.055 54.000 -0.165 0.000 0.867 428 D CB 1.106 41.848 40.800 -0.097 0.000 1.050 428 D HN 0.614 nan 8.370 nan 0.000 0.491 429 A N 4.529 127.034 122.820 -0.524 0.000 2.630 429 A HA 0.151 4.473 4.320 0.004 0.000 0.290 429 A C 1.584 178.908 177.584 -0.435 0.000 1.267 429 A CA -0.378 51.126 52.037 -0.888 0.000 0.950 429 A CB 0.035 17.994 19.000 -1.735 0.000 1.144 429 A HN 0.525 nan 8.150 nan 0.000 0.527 430 R N 0.642 120.991 120.500 -0.252 0.000 2.328 430 R HA -0.085 4.257 4.340 0.004 0.000 0.207 430 R C 0.741 176.993 176.300 -0.081 0.000 1.056 430 R CA 1.234 57.246 56.100 -0.147 0.000 1.016 430 R CB 0.059 30.307 30.300 -0.086 0.000 0.872 430 R HN 0.688 nan 8.270 nan 0.000 0.471 431 D N -0.660 119.725 120.400 -0.025 0.000 2.360 431 D HA -0.059 4.583 4.640 0.004 0.000 0.210 431 D C 0.506 176.884 176.300 0.130 0.000 1.047 431 D CA -0.245 53.791 54.000 0.060 0.000 0.854 431 D CB -0.547 40.309 40.800 0.093 0.000 0.936 431 D HN -0.008 nan 8.370 nan 0.000 0.514 432 C N 1.870 121.257 119.300 0.145 0.000 2.657 432 C HA 0.310 4.772 4.460 0.004 0.000 0.420 432 C C 1.928 177.098 174.990 0.299 0.000 1.323 432 C CA 1.121 60.310 59.018 0.285 0.000 1.894 432 C CB -0.195 27.758 27.740 0.355 0.000 2.681 432 C HN 0.571 nan 8.230 nan 0.000 0.613 433 T N 0.540 115.299 114.554 0.341 0.000 2.969 433 T HA 0.262 4.614 4.350 0.004 0.000 0.258 433 T C 0.344 175.212 174.700 0.280 0.000 0.962 433 T CA 0.613 62.931 62.100 0.365 0.000 0.903 433 T CB -0.125 68.882 68.868 0.232 0.000 1.177 433 T HN 0.915 nan 8.240 nan 0.000 0.511 434 T N -1.804 112.892 114.554 0.237 0.000 2.887 434 T HA 0.813 5.165 4.350 0.004 0.000 0.292 434 T C 1.425 176.203 174.700 0.130 0.000 1.087 434 T CA -0.194 61.998 62.100 0.153 0.000 1.009 434 T CB 1.431 70.403 68.868 0.174 0.000 1.203 434 T HN 0.088 nan 8.240 nan 0.000 0.518 435 A N -0.066 122.814 122.820 0.101 0.000 1.930 435 A HA -0.003 4.319 4.320 0.004 0.000 0.217 435 A C 1.982 179.514 177.584 -0.085 0.000 1.175 435 A CA 1.693 53.760 52.037 0.050 0.000 0.627 435 A CB -1.439 17.658 19.000 0.161 0.000 0.815 435 A HN 0.998 nan 8.150 nan 0.000 0.443 436 H N -0.740 118.354 119.070 0.039 0.000 2.389 436 H HA 0.003 4.562 4.556 0.004 0.000 0.299 436 H C 2.350 177.656 175.328 -0.036 0.000 1.081 436 H CA 1.451 57.455 56.048 -0.073 0.000 1.345 436 H CB -0.214 29.621 29.762 0.122 0.000 1.393 436 H HN 0.488 nan 8.280 nan 0.000 0.520 437 G N -0.082 108.829 108.800 0.184 0.000 2.422 437 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 437 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 437 G C 1.600 176.659 174.900 0.265 0.000 1.146 437 G CA 0.864 46.090 45.100 0.210 0.000 0.769 437 G HN 0.295 nan 8.290 nan 0.000 0.547 438 M N -0.651 119.020 119.600 0.119 0.000 2.132 438 M HA 0.106 4.589 4.480 0.004 0.000 0.263 438 M C 2.249 178.592 176.300 0.072 0.000 1.065 438 M CA 1.007 56.325 55.300 0.030 0.000 1.122 438 M CB -0.317 32.087 32.600 -0.327 0.000 1.365 438 M HN 0.299 nan 8.290 nan 0.000 0.411 439 F N 1.254 120.996 119.950 -0.345 0.000 2.095 439 F HA -0.321 4.208 4.527 0.004 0.000 0.298 439 F C 2.116 177.816 175.800 -0.167 0.000 1.104 439 F CA 2.036 59.771 58.000 -0.442 0.000 1.232 439 F CB -0.255 38.099 39.000 -1.077 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.399 118.157 118.700 -0.240 0.000 2.043 440 N HA -0.275 4.467 4.740 0.004 0.000 0.193 440 N C 1.826 177.175 175.510 -0.269 0.000 1.037 440 N CA 2.200 55.059 53.050 -0.318 0.000 0.851 440 N CB -0.819 37.547 38.487 -0.201 0.000 1.027 440 N HN 0.486 nan 8.380 nan 0.000 0.422 441 Y N 0.468 120.718 120.300 -0.082 0.000 2.114 441 Y HA -0.168 4.384 4.550 0.004 0.000 0.282 441 Y C 2.224 178.078 175.900 -0.077 0.000 1.165 441 Y CA 1.407 59.480 58.100 -0.044 0.000 1.148 441 Y CB -0.177 38.390 38.460 0.179 0.000 0.972 441 Y HN 0.145 nan 8.280 nan 0.000 0.504 442 I N -1.667 118.985 120.570 0.136 0.000 2.315 442 I HA -0.338 3.834 4.170 0.004 0.000 0.248 442 I C 2.324 178.366 176.117 -0.125 0.000 1.117 442 I CA 0.754 62.071 61.300 0.029 0.000 1.404 442 I CB -0.465 37.554 38.000 0.031 0.000 1.071 442 I HN 0.344 nan 8.210 nan 0.000 0.419 443 C N 0.837 119.954 119.300 -0.305 0.000 2.432 443 C HA -0.134 4.328 4.460 0.004 0.000 0.277 443 C C 2.646 177.526 174.990 -0.183 0.000 1.249 443 C CA 0.863 59.682 59.018 -0.332 0.000 1.725 443 C CB -1.328 26.072 27.740 -0.568 0.000 2.028 443 C HN 0.551 nan 8.230 nan 0.000 0.477 444 N N -0.150 118.431 118.700 -0.198 0.000 2.166 444 N HA -0.153 4.589 4.740 0.004 0.000 0.186 444 N C 1.460 176.900 175.510 -0.116 0.000 1.019 444 N CA 1.429 54.366 53.050 -0.188 0.000 0.856 444 N CB -0.849 37.451 38.487 -0.312 0.000 0.993 444 N HN 0.772 nan 8.380 nan 0.000 0.426 445 H N 0.446 119.384 119.070 -0.221 0.000 2.293 445 H HA -0.014 4.544 4.556 0.004 0.000 0.300 445 H C 1.885 177.256 175.328 0.071 0.000 1.082 445 H CA 1.331 57.335 56.048 -0.073 0.000 1.308 445 H CB 0.133 29.891 29.762 -0.006 0.000 1.375 445 H HN -0.120 nan 8.280 nan 0.000 0.495 446 V N 1.197 121.198 119.914 0.144 0.000 2.324 446 V HA -0.284 3.838 4.120 0.004 0.000 0.250 446 V C 2.535 178.695 176.094 0.110 0.000 1.060 446 V CA 2.323 64.667 62.300 0.074 0.000 1.042 446 V CB -0.545 31.253 31.823 -0.042 0.000 0.650 446 V HN 0.424 nan 8.190 nan 0.000 0.450 447 K N -1.115 119.331 120.400 0.077 0.000 2.057 447 K HA -0.219 4.103 4.320 0.004 0.000 0.206 447 K C 2.250 178.919 176.600 0.115 0.000 1.050 447 K CA 1.804 58.131 56.287 0.067 0.000 0.935 447 K CB -0.302 32.214 32.500 0.027 0.000 0.715 447 K HN 0.562 nan 8.250 nan 0.000 0.439 448 Y N 0.608 120.948 120.300 0.066 0.000 2.163 448 Y HA -0.140 4.412 4.550 0.004 0.000 0.288 448 Y C 1.922 177.914 175.900 0.153 0.000 1.136 448 Y CA 1.596 59.764 58.100 0.113 0.000 1.147 448 Y CB -0.366 38.197 38.460 0.171 0.000 0.987 448 Y HN 0.118 nan 8.280 nan 0.000 0.509 449 A N -0.576 122.410 122.820 0.276 0.000 1.930 449 A HA -0.144 4.178 4.320 0.004 0.000 0.217 449 A C 2.178 179.814 177.584 0.087 0.000 1.175 449 A CA 2.159 54.321 52.037 0.208 0.000 0.627 449 A CB -1.258 18.002 19.000 0.432 0.000 0.815 449 A HN 0.525 nan 8.150 nan 0.000 0.443 450 T N -0.298 114.307 114.554 0.084 0.000 2.737 450 T HA -0.090 4.262 4.350 0.004 0.000 0.265 450 T C 1.015 175.717 174.700 0.003 0.000 1.038 450 T CA 1.205 63.341 62.100 0.060 0.000 1.144 450 T CB -0.409 68.493 68.868 0.056 0.000 0.866 450 T HN 0.640 nan 8.240 nan 0.000 0.434 451 N N 1.221 119.896 118.700 -0.041 0.000 2.688 451 N HA -0.215 4.527 4.740 0.004 0.000 0.258 451 N C -0.256 175.230 175.510 -0.040 0.000 1.016 451 N CA 0.626 53.632 53.050 -0.073 0.000 0.747 451 N CB -1.558 36.845 38.487 -0.140 0.000 0.895 451 N HN 0.555 nan 8.380 nan 0.000 0.543 452 K N -1.685 118.702 120.400 -0.021 0.000 2.971 452 K HA -0.249 4.074 4.320 0.004 0.000 0.265 452 K C 1.121 177.706 176.600 -0.025 0.000 1.052 452 K CA 1.237 57.512 56.287 -0.020 0.000 0.780 452 K CB -1.607 30.879 32.500 -0.023 0.000 1.214 452 K HN 0.995 nan 8.250 nan 0.000 0.478 453 G N 0.315 109.105 108.800 -0.017 0.000 2.278 453 G HA2 -0.308 3.655 3.960 0.004 0.000 0.210 453 G HA3 -0.308 3.655 3.960 0.004 0.000 0.210 453 G C -0.123 174.765 174.900 -0.019 0.000 1.000 453 G CA 0.049 45.137 45.100 -0.019 0.000 0.635 453 G HN 0.450 nan 8.290 nan 0.000 0.495 454 N N 1.456 120.135 118.700 -0.035 0.000 3.034 454 N HA 0.421 5.163 4.740 0.004 0.000 0.265 454 N C 0.300 175.790 175.510 -0.034 0.000 1.166 454 N CA -0.755 52.260 53.050 -0.058 0.000 1.081 454 N CB -0.112 38.334 38.487 -0.069 0.000 1.378 454 N HN 0.114 nan 8.380 nan 0.000 0.520 455 L N 2.192 123.431 121.223 0.026 0.000 2.573 455 L HA -0.032 4.310 4.340 0.004 0.000 0.290 455 L C 0.729 177.726 176.870 0.212 0.000 1.247 455 L CA 1.224 56.156 54.840 0.152 0.000 0.876 455 L CB -0.011 42.242 42.059 0.324 0.000 1.123 455 L HN 0.434 nan 8.230 nan 0.000 0.505 456 R N 1.155 121.775 120.500 0.199 0.000 2.628 456 R HA 0.447 4.790 4.340 0.004 0.000 0.288 456 R C -0.675 175.773 176.300 0.247 0.000 0.980 456 R CA -0.716 55.510 56.100 0.210 0.000 0.891 456 R CB 1.836 32.099 30.300 -0.061 0.000 1.188 456 R HN 0.573 nan 8.270 nan 0.000 0.450 457 S N 1.345 117.184 115.700 0.232 0.000 2.549 457 S HA 0.540 5.012 4.470 0.004 0.000 0.279 457 S C -0.398 174.249 174.600 0.078 0.000 1.321 457 S CA -0.246 57.995 58.200 0.069 0.000 1.054 457 S CB 1.288 64.477 63.200 -0.019 0.000 0.899 457 S HN 0.677 nan 8.310 nan 0.000 0.497 458 A N 2.771 125.595 122.820 0.007 0.000 2.609 458 A HA 0.851 5.174 4.320 0.004 0.000 0.291 458 A C -1.335 176.163 177.584 -0.144 0.000 1.096 458 A CA -0.682 51.269 52.037 -0.143 0.000 0.684 458 A CB 1.205 20.094 19.000 -0.185 0.000 1.282 458 A HN 0.815 nan 8.150 nan 0.000 0.412 459 I N 0.270 120.725 120.570 -0.191 0.000 2.692 459 I HA 0.601 4.773 4.170 0.004 0.000 0.293 459 I C -1.225 174.892 176.117 -0.001 0.000 1.200 459 I CA -0.044 61.276 61.300 0.034 0.000 1.036 459 I CB 2.357 40.390 38.000 0.055 0.000 1.258 459 I HN 0.602 nan 8.210 nan 0.000 0.421 460 T N 7.897 122.514 114.554 0.105 0.000 2.779 460 T HA 0.587 4.940 4.350 0.004 0.000 0.280 460 T C -0.353 174.138 174.700 -0.348 0.000 0.987 460 T CA -0.265 61.774 62.100 -0.102 0.000 0.966 460 T CB 1.002 69.815 68.868 -0.092 0.000 0.933 460 T HN 0.307 nan 8.240 nan 0.000 0.442 461 I N 4.129 124.402 120.570 -0.494 0.000 2.382 461 I HA 0.400 4.572 4.170 0.004 0.000 0.285 461 I C -0.559 175.221 176.117 -0.561 0.000 1.007 461 I CA -0.678 60.341 61.300 -0.468 0.000 1.142 461 I CB 0.769 38.481 38.000 -0.480 0.000 1.289 461 I HN 0.463 nan 8.210 nan 0.000 0.453 462 F N 6.373 126.226 119.950 -0.162 0.000 2.348 462 F HA 0.441 4.970 4.527 0.004 0.000 0.308 462 F C -1.869 173.789 175.800 -0.238 0.000 1.175 462 F CA -2.373 55.464 58.000 -0.271 0.000 1.080 462 F CB -0.251 38.619 39.000 -0.215 0.000 1.341 462 F HN 0.225 nan 8.300 nan 0.000 0.518 463 P HA -0.026 nan 4.420 nan 0.000 0.261 463 P C -1.024 176.214 177.300 -0.105 0.000 1.173 463 P CA -0.028 62.870 63.100 -0.337 0.000 0.760 463 P CB 0.122 31.345 31.700 -0.794 0.000 0.783 464 Q N 3.275 123.013 119.800 -0.103 0.000 2.421 464 Q HA 0.127 4.469 4.340 0.004 0.000 0.255 464 Q C 0.162 176.042 176.000 -0.200 0.000 1.013 464 Q CA -0.561 54.982 55.803 -0.434 0.000 0.895 464 Q CB 0.838 29.052 28.738 -0.874 0.000 1.271 464 Q HN 0.349 nan 8.270 nan 0.000 0.460 465 R N 0.749 121.133 120.500 -0.194 0.000 2.590 465 R HA 0.028 4.370 4.340 0.004 0.000 0.274 465 R C 0.226 176.476 176.300 -0.082 0.000 1.061 465 R CA 0.925 56.989 56.100 -0.060 0.000 1.081 465 R CB 0.605 30.869 30.300 -0.060 0.000 0.984 465 R HN 0.993 nan 8.270 nan 0.000 0.448 466 T N -0.764 113.781 114.554 -0.015 0.000 3.556 466 T HA -0.002 4.350 4.350 0.004 0.000 0.204 466 T C 0.921 175.613 174.700 -0.014 0.000 0.896 466 T CA 0.280 62.358 62.100 -0.036 0.000 1.380 466 T CB -0.296 68.545 68.868 -0.046 0.000 1.584 466 T HN 0.715 nan 8.240 nan 0.000 0.411 467 D N 0.970 121.381 120.400 0.018 0.000 2.340 467 D HA 0.281 4.923 4.640 0.004 0.000 0.217 467 D C 1.586 177.925 176.300 0.065 0.000 1.081 467 D CA 0.528 54.552 54.000 0.039 0.000 0.842 467 D CB -0.517 40.312 40.800 0.050 0.000 0.934 467 D HN 0.943 nan 8.370 nan 0.000 0.511 468 G N 0.912 109.754 108.800 0.071 0.000 2.168 468 G HA2 -0.381 3.581 3.960 0.004 0.000 0.263 468 G HA3 -0.381 3.581 3.960 0.004 0.000 0.263 468 G C 0.966 175.907 174.900 0.068 0.000 0.977 468 G CA 0.612 45.746 45.100 0.056 0.000 0.659 468 G HN 0.483 nan 8.290 nan 0.000 0.533 469 K N -0.821 119.665 120.400 0.142 0.000 2.358 469 K HA 0.241 4.564 4.320 0.004 0.000 0.200 469 K C 0.656 177.205 176.600 -0.085 0.000 1.030 469 K CA 0.292 56.614 56.287 0.058 0.000 1.097 469 K CB 0.404 32.963 32.500 0.098 0.000 0.862 469 K HN 0.496 nan 8.250 nan 0.000 0.534 470 H N 0.229 119.309 119.070 0.016 0.000 2.575 470 H HA 0.172 4.730 4.556 0.004 0.000 0.256 470 H C -0.947 174.400 175.328 0.033 0.000 1.162 470 H CA -0.921 55.133 56.048 0.009 0.000 0.969 470 H CB 0.137 29.923 29.762 0.040 0.000 1.796 470 H HN 0.001 nan 8.280 nan 0.000 0.607 471 D N 0.455 120.930 120.400 0.126 0.000 2.478 471 D HA -0.042 4.600 4.640 0.004 0.000 0.234 471 D C -0.090 176.281 176.300 0.118 0.000 1.154 471 D CA 0.730 54.828 54.000 0.163 0.000 0.874 471 D CB 0.531 41.390 40.800 0.099 0.000 1.198 471 D HN 0.098 nan 8.370 nan 0.000 0.455 472 F N 1.787 121.774 119.950 0.061 0.000 2.415 472 F HA 0.409 4.939 4.527 0.004 0.000 0.348 472 F C 0.884 176.717 175.800 0.054 0.000 1.119 472 F CA -0.451 57.569 58.000 0.034 0.000 1.069 472 F CB 0.998 40.013 39.000 0.024 0.000 1.124 472 F HN -0.147 nan 8.300 nan 0.000 0.472 473 R N 1.700 122.312 120.500 0.187 0.000 2.725 473 R HA 0.624 4.967 4.340 0.004 0.000 0.277 473 R C -1.683 174.768 176.300 0.251 0.000 0.987 473 R CA -1.016 55.203 56.100 0.197 0.000 0.901 473 R CB 2.354 32.743 30.300 0.149 0.000 1.207 473 R HN 0.361 nan 8.270 nan 0.000 0.463 474 V N 2.943 122.992 119.914 0.225 0.000 2.334 474 V HA 0.160 4.282 4.120 0.004 0.000 0.281 474 V C 0.267 176.541 176.094 0.300 0.000 1.016 474 V CA -0.525 61.910 62.300 0.225 0.000 0.832 474 V CB 1.230 33.131 31.823 0.129 0.000 0.999 474 V HN 0.740 nan 8.190 nan 0.000 0.439 475 W N 2.310 123.647 121.300 0.063 0.000 2.402 475 W HA -0.026 4.636 4.660 0.004 0.000 0.286 475 W C 1.104 177.615 176.519 -0.014 0.000 1.221 475 W CA -0.133 57.308 57.345 0.159 0.000 1.257 475 W CB -0.701 28.985 29.460 0.376 0.000 1.120 475 W HN 0.509 nan 8.180 nan 0.000 0.551 476 N N 0.116 118.823 118.700 0.013 0.000 2.441 476 N HA -0.005 4.737 4.740 0.004 0.000 0.251 476 N C 1.369 176.699 175.510 -0.300 0.000 1.242 476 N CA 0.927 53.679 53.050 -0.498 0.000 0.898 476 N CB 0.736 39.048 38.487 -0.292 0.000 1.100 476 N HN -0.078 nan 8.380 nan 0.000 0.443 477 S N 0.892 116.381 115.700 -0.352 0.000 2.436 477 S HA -0.010 4.462 4.470 0.004 0.000 0.228 477 S C 0.308 174.797 174.600 -0.186 0.000 1.014 477 S CA 0.584 58.674 58.200 -0.183 0.000 0.950 477 S CB 0.129 63.264 63.200 -0.108 0.000 0.784 477 S HN 0.649 nan 8.310 nan 0.000 0.504 478 Q N -0.550 119.118 119.800 -0.220 0.000 2.389 478 Q HA 0.505 4.847 4.340 0.004 0.000 0.277 478 Q C 0.229 176.075 176.000 -0.257 0.000 1.082 478 Q CA -0.503 55.165 55.803 -0.225 0.000 0.810 478 Q CB 2.098 30.742 28.738 -0.157 0.000 1.374 478 Q HN 0.116 nan 8.270 nan 0.000 0.422 479 L N 0.996 122.065 121.223 -0.258 0.000 2.042 479 L HA -0.057 4.285 4.340 0.004 0.000 0.210 479 L C 0.579 177.281 176.870 -0.281 0.000 1.076 479 L CA 1.432 56.133 54.840 -0.231 0.000 0.749 479 L CB -0.089 41.824 42.059 -0.243 0.000 0.893 479 L HN 0.512 nan 8.230 nan 0.000 0.432 480 I N -0.542 119.772 120.570 -0.428 0.000 2.406 480 I HA 0.403 4.576 4.170 0.004 0.000 0.290 480 I C -0.270 175.201 176.117 -1.077 0.000 0.999 480 I CA -0.479 60.411 61.300 -0.683 0.000 1.124 480 I CB 1.916 39.484 38.000 -0.720 0.000 1.289 480 I HN 0.094 nan 8.210 nan 0.000 0.441 481 R N 4.251 124.221 120.500 -0.883 0.000 2.644 481 R HA 0.350 4.692 4.340 0.004 0.000 0.257 481 R C -1.765 174.258 176.300 -0.463 0.000 1.082 481 R CA -0.856 54.823 56.100 -0.702 0.000 0.927 481 R CB 2.144 32.272 30.300 -0.286 0.000 1.258 481 R HN 0.431 nan 8.270 nan 0.000 0.459 482 Y N 1.087 121.397 120.300 0.018 0.000 2.346 482 Y HA 0.394 4.946 4.550 0.004 0.000 0.330 482 Y C 1.075 177.027 175.900 0.088 0.000 1.178 482 Y CA -0.216 57.953 58.100 0.115 0.000 1.331 482 Y CB 1.017 39.626 38.460 0.248 0.000 1.253 482 Y HN 0.612 nan 8.280 nan 0.000 0.529 483 A N 1.791 124.744 122.820 0.222 0.000 2.386 483 A HA 0.594 4.916 4.320 0.004 0.000 0.246 483 A C 0.473 177.950 177.584 -0.177 0.000 1.089 483 A CA 0.242 52.262 52.037 -0.029 0.000 0.790 483 A CB -0.180 18.786 19.000 -0.057 0.000 1.042 483 A HN 0.892 nan 8.150 nan 0.000 0.497 484 G N -0.737 107.832 108.800 -0.385 0.000 2.643 484 G HA2 0.582 4.544 3.960 0.004 0.000 0.305 484 G HA3 0.582 4.544 3.960 0.004 0.000 0.305 484 G C -1.440 173.169 174.900 -0.484 0.000 1.387 484 G CA -0.289 44.623 45.100 -0.312 0.000 0.982 484 G HN 0.529 nan 8.290 nan 0.000 0.501 485 Y N 0.834 121.148 120.300 0.024 0.000 2.361 485 Y HA 0.511 5.064 4.550 0.004 0.000 0.337 485 Y C 0.313 176.210 175.900 -0.005 0.000 0.965 485 Y CA -1.121 56.988 58.100 0.015 0.000 1.091 485 Y CB 2.683 41.151 38.460 0.014 0.000 1.182 485 Y HN 0.421 nan 8.280 nan 0.000 0.450 486 K N 3.065 123.544 120.400 0.131 0.000 2.276 486 K HA 0.251 4.573 4.320 0.004 0.000 0.285 486 K C -0.577 176.062 176.600 0.065 0.000 1.062 486 K CA -0.357 55.971 56.287 0.069 0.000 0.918 486 K CB 0.583 33.107 32.500 0.040 0.000 1.055 486 K HN 0.478 nan 8.250 nan 0.000 0.477 487 Q N 4.860 124.686 119.800 0.044 0.000 2.259 487 Q HA 0.208 4.550 4.340 0.004 0.000 0.246 487 Q C -1.663 174.344 176.000 0.013 0.000 0.920 487 Q CA -2.139 53.679 55.803 0.024 0.000 0.895 487 Q CB 0.883 29.629 28.738 0.014 0.000 1.220 487 Q HN 0.502 nan 8.270 nan 0.000 0.439 488 P HA -0.174 nan 4.420 nan 0.000 0.219 488 P C 0.360 177.661 177.300 0.001 0.000 1.146 488 P CA 1.259 64.359 63.100 0.001 0.000 0.808 488 P CB 0.227 31.924 31.700 -0.005 0.000 0.779 489 D N -1.297 119.103 120.400 0.000 0.000 2.352 489 D HA 0.073 4.715 4.640 0.004 0.000 0.232 489 D C 1.499 177.801 176.300 0.003 0.000 1.055 489 D CA 0.639 54.639 54.000 0.000 0.000 0.891 489 D CB -0.761 40.038 40.800 -0.002 0.000 0.897 489 D HN 0.287 nan 8.370 nan 0.000 0.529 490 G N -0.003 108.801 108.800 0.006 0.000 2.336 490 G HA2 -0.318 3.644 3.960 0.004 0.000 0.233 490 G HA3 -0.318 3.644 3.960 0.004 0.000 0.233 490 G C 0.581 175.487 174.900 0.010 0.000 1.053 490 G CA 0.387 45.492 45.100 0.008 0.000 0.625 490 G HN 0.883 nan 8.290 nan 0.000 0.511 491 S N 0.130 115.835 115.700 0.009 0.000 2.596 491 S HA 0.619 5.091 4.470 0.004 0.000 0.260 491 S C 0.044 174.652 174.600 0.012 0.000 1.336 491 S CA 0.956 59.161 58.200 0.008 0.000 0.993 491 S CB 1.669 64.873 63.200 0.006 0.000 0.923 491 S HN 0.829 nan 8.310 nan 0.000 0.567 492 T N 1.516 116.073 114.554 0.005 0.000 2.876 492 T HA 0.545 4.897 4.350 0.004 0.000 0.289 492 T C -1.089 173.613 174.700 0.004 0.000 1.014 492 T CA -0.574 61.532 62.100 0.009 0.000 0.986 492 T CB 1.268 70.126 68.868 -0.016 0.000 1.021 492 T HN 0.598 nan 8.240 nan 0.000 0.458 493 L N 3.072 124.332 121.223 0.062 0.000 2.296 493 L HA 0.772 5.114 4.340 0.004 0.000 0.286 493 L C 0.586 177.507 176.870 0.086 0.000 1.023 493 L CA 1.051 55.938 54.840 0.078 0.000 0.812 493 L CB 0.097 42.234 42.059 0.129 0.000 1.223 493 L HN 1.002 nan 8.230 nan 0.000 0.421 494 G N 4.003 112.758 108.800 -0.075 0.000 2.481 494 G HA2 -0.199 3.764 3.960 0.004 0.000 0.230 494 G HA3 -0.199 3.764 3.960 0.004 0.000 0.230 494 G C -0.845 173.747 174.900 -0.514 0.000 1.210 494 G CA -0.028 44.971 45.100 -0.168 0.000 0.936 494 G HN 0.803 nan 8.290 nan 0.000 0.583 495 D N 1.682 121.926 120.400 -0.261 0.000 2.396 495 D HA 0.532 5.174 4.640 0.004 0.000 0.225 495 D C -1.034 175.208 176.300 -0.097 0.000 1.121 495 D CA -1.830 52.035 54.000 -0.223 0.000 0.853 495 D CB 1.426 42.410 40.800 0.306 0.000 1.043 495 D HN -0.018 nan 8.370 nan 0.000 0.500 496 P HA -0.116 nan 4.420 nan 0.000 0.219 496 P C 0.942 178.251 177.300 0.014 0.000 1.146 496 P CA 1.004 64.076 63.100 -0.046 0.000 0.808 496 P CB 0.255 31.929 31.700 -0.043 0.000 0.779 497 A N -0.727 122.128 122.820 0.057 0.000 2.125 497 A HA -0.133 4.189 4.320 0.004 0.000 0.219 497 A C 1.621 179.263 177.584 0.096 0.000 1.156 497 A CA 1.403 53.495 52.037 0.092 0.000 0.671 497 A CB -0.818 18.265 19.000 0.138 0.000 0.794 497 A HN 0.175 nan 8.150 nan 0.000 0.459 498 N N -0.829 117.919 118.700 0.081 0.000 2.235 498 N HA 0.132 4.874 4.740 0.004 0.000 0.231 498 N C 1.083 176.615 175.510 0.036 0.000 1.177 498 N CA 0.174 53.281 53.050 0.096 0.000 0.874 498 N CB 0.745 39.308 38.487 0.127 0.000 1.097 498 N HN 0.170 nan 8.380 nan 0.000 0.518 499 V N 1.259 121.168 119.914 -0.009 0.000 2.252 499 V HA -0.276 3.846 4.120 0.004 0.000 0.249 499 V C 2.630 178.687 176.094 -0.061 0.000 1.056 499 V CA 1.891 64.160 62.300 -0.051 0.000 1.022 499 V CB -0.317 31.492 31.823 -0.024 0.000 0.641 499 V HN 0.385 nan 8.190 nan 0.000 0.445 500 Q N -1.200 118.571 119.800 -0.048 0.000 2.050 500 Q HA -0.244 4.098 4.340 0.004 0.000 0.202 500 Q C 2.216 178.079 176.000 -0.229 0.000 0.980 500 Q CA 2.262 57.987 55.803 -0.129 0.000 0.840 500 Q CB -0.224 28.438 28.738 -0.126 0.000 0.898 500 Q HN 0.641 nan 8.270 nan 0.000 0.424 501 F N 1.009 120.766 119.950 -0.323 0.000 2.171 501 F HA -0.189 4.340 4.527 0.004 0.000 0.300 501 F C 2.153 177.825 175.800 -0.214 0.000 1.090 501 F CA 1.827 59.620 58.000 -0.345 0.000 1.293 501 F CB -0.543 38.343 39.000 -0.190 0.000 1.013 501 F HN -0.005 nan 8.300 nan 0.000 0.486 502 T N 0.294 114.682 114.554 -0.276 0.000 2.746 502 T HA -0.215 4.138 4.350 0.004 0.000 0.267 502 T C 1.693 176.267 174.700 -0.210 0.000 1.039 502 T CA 1.899 63.824 62.100 -0.292 0.000 1.142 502 T CB -0.331 68.400 68.868 -0.228 0.000 0.866 502 T HN 0.392 nan 8.240 nan 0.000 0.444 503 E N 0.599 120.698 120.200 -0.169 0.000 2.085 503 E HA -0.078 4.275 4.350 0.004 0.000 0.194 503 E C 2.149 178.655 176.600 -0.157 0.000 0.994 503 E CA 0.958 57.291 56.400 -0.112 0.000 0.801 503 E CB -0.298 29.343 29.700 -0.100 0.000 0.743 503 E HN 0.475 nan 8.360 nan 0.000 0.453 504 I N 0.618 121.029 120.570 -0.264 0.000 2.179 504 I HA -0.323 3.849 4.170 0.004 0.000 0.242 504 I C 2.335 178.302 176.117 -0.249 0.000 1.088 504 I CA 0.739 61.900 61.300 -0.233 0.000 1.357 504 I CB -0.288 37.566 38.000 -0.244 0.000 1.051 504 I HN 0.281 nan 8.210 nan 0.000 0.409 505 C N 0.752 119.801 119.300 -0.419 0.000 2.429 505 C HA -0.148 4.314 4.460 0.004 0.000 0.277 505 C C 2.729 177.712 174.990 -0.011 0.000 1.262 505 C CA 0.577 59.397 59.018 -0.331 0.000 1.733 505 C CB -0.831 26.555 27.740 -0.589 0.000 2.010 505 C HN 0.426 nan 8.230 nan 0.000 0.483 506 I N 0.457 121.073 120.570 0.077 0.000 2.179 506 I HA -0.287 3.885 4.170 0.004 0.000 0.242 506 I C 2.782 178.911 176.117 0.020 0.000 1.088 506 I CA 1.793 63.172 61.300 0.131 0.000 1.357 506 I CB -0.694 37.371 38.000 0.109 0.000 1.051 506 I HN 0.455 nan 8.210 nan 0.000 0.409 507 Q N 0.556 120.334 119.800 -0.037 0.000 2.181 507 Q HA -0.248 4.094 4.340 0.004 0.000 0.205 507 Q C 1.825 177.778 176.000 -0.077 0.000 0.980 507 Q CA 1.335 57.097 55.803 -0.068 0.000 0.862 507 Q CB 0.111 28.791 28.738 -0.095 0.000 0.905 507 Q HN 0.446 nan 8.270 nan 0.000 0.429 508 Q N -1.150 118.603 119.800 -0.077 0.000 2.415 508 Q HA 0.090 4.433 4.340 0.004 0.000 0.206 508 Q C 0.817 176.778 176.000 -0.064 0.000 0.946 508 Q CA 0.927 56.679 55.803 -0.085 0.000 0.951 508 Q CB 0.954 29.623 28.738 -0.115 0.000 1.026 508 Q HN 0.605 nan 8.270 nan 0.000 0.510 509 G N -0.177 108.608 108.800 -0.025 0.000 2.175 509 G HA2 -0.202 3.760 3.960 0.004 0.000 0.182 509 G HA3 -0.202 3.760 3.960 0.004 0.000 0.182 509 G C -0.594 174.338 174.900 0.052 0.000 1.003 509 G CA -0.357 44.735 45.100 -0.014 0.000 0.666 509 G HN 0.295 nan 8.290 nan 0.000 0.506 510 W N 3.453 124.682 121.300 -0.118 0.000 2.303 510 W HA 0.645 5.307 4.660 0.004 0.000 0.318 510 W C 0.096 176.581 176.519 -0.056 0.000 1.362 510 W CA -0.991 56.297 57.345 -0.095 0.000 1.234 510 W CB 0.755 30.152 29.460 -0.105 0.000 1.248 510 W HN -0.093 nan 8.180 nan 0.000 0.546 511 K N 6.591 126.702 120.400 -0.483 0.000 2.183 511 K HA 0.343 4.665 4.320 0.004 0.000 0.272 511 K C -0.020 175.972 176.600 -1.014 0.000 1.113 511 K CA -0.221 55.753 56.287 -0.522 0.000 0.949 511 K CB -0.079 32.235 32.500 -0.310 0.000 1.365 511 K HN 0.480 nan 8.250 nan 0.000 0.420 512 A N 4.698 126.877 122.820 -1.068 0.000 2.451 512 A HA 0.209 4.531 4.320 0.004 0.000 0.266 512 A C -1.033 176.185 177.584 -0.610 0.000 1.119 512 A CA -0.882 50.402 52.037 -1.254 0.000 0.786 512 A CB 0.042 18.733 19.000 -0.515 0.000 1.061 512 A HN 0.388 nan 8.150 nan 0.000 0.503 513 P HA -0.030 nan 4.420 nan 0.000 0.249 513 P C -0.194 176.977 177.300 -0.215 0.000 1.241 513 P CA -0.185 62.780 63.100 -0.225 0.000 0.781 513 P CB -0.102 31.550 31.700 -0.080 0.000 1.088 514 R N -0.137 120.126 120.500 -0.395 0.000 3.034 514 R HA -0.133 4.210 4.340 0.004 0.000 0.237 514 R C 0.822 176.935 176.300 -0.313 0.000 0.861 514 R CA 0.435 56.077 56.100 -0.763 0.000 0.588 514 R CB -2.114 27.767 30.300 -0.699 0.000 1.035 514 R HN 0.369 nan 8.270 nan 0.000 0.488 515 G N -0.458 108.336 108.800 -0.011 0.000 2.820 515 G HA2 0.394 4.356 3.960 0.004 0.000 0.291 515 G HA3 0.394 4.356 3.960 0.004 0.000 0.291 515 G C 0.279 175.275 174.900 0.161 0.000 1.323 515 G CA -0.610 44.539 45.100 0.083 0.000 1.055 515 G HN 0.281 nan 8.290 nan 0.000 0.520 516 R N -1.639 118.922 120.500 0.102 0.000 2.200 516 R HA 0.212 4.554 4.340 0.004 0.000 0.208 516 R C -0.098 175.952 176.300 -0.417 0.000 1.033 516 R CA 0.862 56.911 56.100 -0.085 0.000 1.000 516 R CB -0.097 30.163 30.300 -0.067 0.000 0.906 516 R HN 0.311 nan 8.270 nan 0.000 0.462 517 F N 1.202 121.216 119.950 0.105 0.000 2.566 517 F HA 0.302 4.831 4.527 0.004 0.000 0.347 517 F C -1.123 174.807 175.800 0.217 0.000 1.515 517 F CA -1.181 56.740 58.000 -0.131 0.000 1.103 517 F CB 0.868 39.593 39.000 -0.459 0.000 1.385 517 F HN -0.169 nan 8.300 nan 0.000 0.560 518 D N 1.612 122.311 120.400 0.497 0.000 2.316 518 D HA 0.177 4.820 4.640 0.004 0.000 0.245 518 D C 0.243 176.873 176.300 0.551 0.000 1.171 518 D CA -0.027 54.291 54.000 0.530 0.000 0.856 518 D CB 2.240 43.391 40.800 0.584 0.000 1.090 518 D HN -0.043 nan 8.370 nan 0.000 0.476 519 V N 3.712 123.886 119.914 0.434 0.000 2.493 519 V HA -0.049 4.074 4.120 0.004 0.000 0.292 519 V C 1.068 177.215 176.094 0.089 0.000 1.016 519 V CA -0.109 62.290 62.300 0.165 0.000 1.097 519 V CB 0.053 31.933 31.823 0.095 0.000 0.947 519 V HN 0.364 nan 8.190 nan 0.000 0.479 520 L N 8.490 129.659 121.223 -0.089 0.000 2.473 520 L HA 0.287 4.629 4.340 0.004 0.000 0.268 520 L C -1.687 174.984 176.870 -0.331 0.000 1.215 520 L CA -1.197 53.449 54.840 -0.324 0.000 0.823 520 L CB 0.551 42.516 42.059 -0.157 0.000 1.099 520 L HN 0.489 nan 8.230 nan 0.000 0.483 521 P HA 0.233 nan 4.420 nan 0.000 0.282 521 P C -1.065 176.147 177.300 -0.147 0.000 1.259 521 P CA -0.567 62.300 63.100 -0.388 0.000 0.826 521 P CB 1.083 32.353 31.700 -0.717 0.000 1.064 522 L N 1.853 123.081 121.223 0.009 0.000 2.349 522 L HA 0.264 4.606 4.340 0.004 0.000 0.275 522 L C 0.458 177.392 176.870 0.107 0.000 1.115 522 L CA -0.713 54.203 54.840 0.128 0.000 0.820 522 L CB 0.501 42.706 42.059 0.243 0.000 1.135 522 L HN 0.260 nan 8.230 nan 0.000 0.445 523 L N 5.779 127.091 121.223 0.149 0.000 2.324 523 L HA 0.493 4.835 4.340 0.004 0.000 0.274 523 L C -0.868 175.989 176.870 -0.021 0.000 1.012 523 L CA -0.007 54.829 54.840 -0.006 0.000 0.859 523 L CB 0.860 42.940 42.059 0.035 0.000 1.224 523 L HN 0.364 nan 8.230 nan 0.000 0.429 524 L N 4.373 125.582 121.223 -0.024 0.000 2.322 524 L HA 0.588 4.930 4.340 0.004 0.000 0.281 524 L C -0.267 176.513 176.870 -0.150 0.000 1.014 524 L CA -0.524 54.309 54.840 -0.011 0.000 0.815 524 L CB 1.779 43.889 42.059 0.086 0.000 1.247 524 L HN 0.587 nan 8.230 nan 0.000 0.421 525 Q N 2.539 122.265 119.800 -0.123 0.000 2.316 525 Q HA 0.756 5.099 4.340 0.004 0.000 0.264 525 Q C -1.439 174.434 176.000 -0.212 0.000 0.987 525 Q CA -0.628 55.072 55.803 -0.171 0.000 0.852 525 Q CB 2.261 31.002 28.738 0.005 0.000 1.287 525 Q HN 0.789 nan 8.270 nan 0.000 0.448 526 A N 4.012 126.629 122.820 -0.339 0.000 2.356 526 A HA 0.380 4.703 4.320 0.004 0.000 0.310 526 A C -0.049 177.014 177.584 -0.869 0.000 1.075 526 A CA -0.455 51.152 52.037 -0.717 0.000 0.746 526 A CB 0.886 19.672 19.000 -0.357 0.000 1.221 526 A HN 1.114 nan 8.150 nan 0.000 0.443 527 N N 1.028 118.729 118.700 -1.664 0.000 2.721 527 N HA -0.251 4.491 4.740 0.004 0.000 0.249 527 N C 1.027 176.357 175.510 -0.299 0.000 1.072 527 N CA 1.357 53.989 53.050 -0.697 0.000 0.710 527 N CB -0.581 37.743 38.487 -0.272 0.000 0.993 527 N HN 2.262 nan 8.380 nan 0.000 0.547 528 G N -1.225 107.409 108.800 -0.276 0.000 2.189 528 G HA2 -0.333 3.630 3.960 0.004 0.000 0.267 528 G HA3 -0.333 3.630 3.960 0.004 0.000 0.267 528 G C 0.193 175.038 174.900 -0.093 0.000 0.975 528 G CA 0.640 45.646 45.100 -0.156 0.000 0.644 528 G HN 0.598 nan 8.290 nan 0.000 0.537 529 N N 1.063 119.678 118.700 -0.141 0.000 2.408 529 N HA 0.353 5.096 4.740 0.004 0.000 0.260 529 N C -0.084 175.354 175.510 -0.120 0.000 1.242 529 N CA -0.421 52.575 53.050 -0.089 0.000 0.959 529 N CB 0.333 38.758 38.487 -0.103 0.000 1.201 529 N HN 0.144 nan 8.380 nan 0.000 0.511 530 D N 1.301 121.634 120.400 -0.111 0.000 2.443 530 D HA 0.103 4.746 4.640 0.004 0.000 0.239 530 D C -1.818 174.235 176.300 -0.411 0.000 1.136 530 D CA -0.501 53.305 54.000 -0.323 0.000 0.879 530 D CB 0.063 40.837 40.800 -0.043 0.000 1.195 530 D HN 0.286 nan 8.370 nan 0.000 0.443 531 P HA 0.095 nan 4.420 nan 0.000 0.272 531 P C -0.668 176.381 177.300 -0.420 0.000 1.230 531 P CA -0.130 62.564 63.100 -0.677 0.000 0.788 531 P CB 1.082 31.948 31.700 -1.391 0.000 0.949 532 E N 0.662 120.661 120.200 -0.334 0.000 2.317 532 E HA 0.454 4.806 4.350 0.004 0.000 0.270 532 E C -0.632 175.621 176.600 -0.578 0.000 0.885 532 E CA -0.966 55.190 56.400 -0.408 0.000 0.760 532 E CB 1.724 31.189 29.700 -0.391 0.000 1.227 532 E HN 0.345 nan 8.360 nan 0.000 0.434 533 L N 2.408 123.200 121.223 -0.719 0.000 2.350 533 L HA 0.492 4.835 4.340 0.004 0.000 0.275 533 L C -0.848 175.346 176.870 -1.126 0.000 1.099 533 L CA -0.184 54.264 54.840 -0.654 0.000 0.808 533 L CB 0.242 42.071 42.059 -0.383 0.000 1.149 533 L HN 0.441 nan 8.230 nan 0.000 0.442 534 F N 0.608 120.370 119.950 -0.313 0.000 2.608 534 F HA 0.343 4.873 4.527 0.004 0.000 0.309 534 F C -0.197 175.440 175.800 -0.271 0.000 1.103 534 F CA -0.670 57.024 58.000 -0.510 0.000 0.954 534 F CB 1.790 40.207 39.000 -0.972 0.000 1.267 534 F HN 0.352 nan 8.300 nan 0.000 0.444 535 Q N 3.544 123.321 119.800 -0.039 0.000 2.271 535 Q HA 0.552 4.894 4.340 0.004 0.000 0.258 535 Q C -0.819 175.350 176.000 0.281 0.000 0.936 535 Q CA -0.596 55.276 55.803 0.115 0.000 0.909 535 Q CB 1.368 30.185 28.738 0.132 0.000 1.253 535 Q HN 0.722 nan 8.270 nan 0.000 0.440 536 I N 5.947 126.684 120.570 0.279 0.000 2.588 536 I HA 0.115 4.287 4.170 0.004 0.000 0.283 536 I C -1.951 174.291 176.117 0.209 0.000 1.119 536 I CA -1.960 59.513 61.300 0.288 0.000 1.419 536 I CB 0.713 38.793 38.000 0.133 0.000 1.394 536 I HN 0.485 nan 8.210 nan 0.000 0.562 537 P HA 0.007 nan 4.420 nan 0.000 0.260 537 P C -2.033 175.326 177.300 0.098 0.000 1.185 537 P CA -0.674 62.508 63.100 0.137 0.000 0.763 537 P CB 0.136 31.895 31.700 0.098 0.000 0.776 538 P HA -0.236 nan 4.420 nan 0.000 0.217 538 P C 1.284 178.625 177.300 0.067 0.000 1.151 538 P CA 1.418 64.572 63.100 0.089 0.000 0.849 538 P CB -0.237 31.518 31.700 0.092 0.000 0.787 539 E N -0.854 119.381 120.200 0.059 0.000 2.515 539 E HA -0.119 4.233 4.350 0.004 0.000 0.201 539 E C 1.241 177.862 176.600 0.034 0.000 1.071 539 E CA 0.826 57.252 56.400 0.043 0.000 0.880 539 E CB -0.653 29.070 29.700 0.038 0.000 0.828 539 E HN 0.240 nan 8.360 nan 0.000 0.540 540 L N 0.528 121.773 121.223 0.037 0.000 2.609 540 L HA 0.140 4.483 4.340 0.004 0.000 0.230 540 L C 0.446 177.331 176.870 0.025 0.000 1.087 540 L CA 0.246 55.101 54.840 0.024 0.000 0.874 540 L CB 0.931 42.997 42.059 0.012 0.000 1.114 540 L HN -0.139 nan 8.230 nan 0.000 0.488 541 V N 2.014 121.949 119.914 0.034 0.000 2.299 541 V HA 0.142 4.264 4.120 0.004 0.000 0.255 541 V C 0.144 176.268 176.094 0.050 0.000 1.100 541 V CA -0.680 61.641 62.300 0.034 0.000 0.938 541 V CB 0.538 32.382 31.823 0.035 0.000 1.139 541 V HN 0.040 nan 8.190 nan 0.000 0.490 542 L N 5.539 126.792 121.223 0.050 0.000 2.462 542 L HA 0.325 4.667 4.340 0.004 0.000 0.272 542 L C 0.241 177.144 176.870 0.055 0.000 1.166 542 L CA 0.890 55.752 54.840 0.038 0.000 0.880 542 L CB 0.118 42.193 42.059 0.026 0.000 1.142 542 L HN 0.640 nan 8.230 nan 0.000 0.473 543 E N 3.185 123.401 120.200 0.026 0.000 2.336 543 E HA 0.641 4.994 4.350 0.004 0.000 0.267 543 E C -1.499 175.060 176.600 -0.069 0.000 0.906 543 E CA -0.990 55.431 56.400 0.036 0.000 0.781 543 E CB 2.470 32.225 29.700 0.091 0.000 1.261 543 E HN 0.375 nan 8.360 nan 0.000 0.436 544 V N 2.788 122.643 119.914 -0.099 0.000 2.482 544 V HA 0.314 4.436 4.120 0.004 0.000 0.295 544 V C -2.498 173.570 176.094 -0.042 0.000 1.026 544 V CA -2.023 60.164 62.300 -0.188 0.000 0.856 544 V CB 1.398 32.868 31.823 -0.588 0.000 1.001 544 V HN 0.539 nan 8.190 nan 0.000 0.424 545 P HA 0.316 nan 4.420 nan 0.000 0.276 545 P C -0.734 176.605 177.300 0.066 0.000 1.230 545 P CA -0.248 62.855 63.100 0.003 0.000 0.776 545 P CB 0.552 32.250 31.700 -0.004 0.000 0.888 546 I N 4.349 124.997 120.570 0.129 0.000 2.325 546 I HA 0.350 4.522 4.170 0.004 0.000 0.291 546 I C 1.010 177.295 176.117 0.280 0.000 1.019 546 I CA -0.317 61.115 61.300 0.219 0.000 1.302 546 I CB -0.009 38.195 38.000 0.339 0.000 1.401 546 I HN 0.453 nan 8.210 nan 0.000 0.485 547 R N 5.137 125.756 120.500 0.198 0.000 2.771 547 R HA 0.476 4.818 4.340 0.004 0.000 0.274 547 R C -1.128 175.168 176.300 -0.005 0.000 0.987 547 R CA -0.693 55.532 56.100 0.209 0.000 0.908 547 R CB 2.051 32.464 30.300 0.189 0.000 1.213 547 R HN 0.563 nan 8.270 nan 0.000 0.468 548 H N 2.971 121.881 119.070 -0.267 0.000 2.472 548 H HA 0.287 4.845 4.556 0.004 0.000 0.335 548 H C -1.669 173.356 175.328 -0.505 0.000 1.136 548 H CA -1.980 53.739 56.048 -0.549 0.000 1.264 548 H CB 2.111 31.474 29.762 -0.665 0.000 1.486 548 H HN 0.379 nan 8.280 nan 0.000 0.517 549 P HA -0.058 nan 4.420 nan 0.000 0.217 549 P C 0.451 177.585 177.300 -0.278 0.000 1.151 549 P CA 1.313 63.917 63.100 -0.827 0.000 0.828 549 P CB 0.751 31.698 31.700 -1.254 0.000 0.788 550 K N -1.953 118.394 120.400 -0.088 0.000 2.335 550 K HA 0.147 4.469 4.320 0.004 0.000 0.195 550 K C 0.197 176.761 176.600 -0.060 0.000 1.058 550 K CA 0.136 56.330 56.287 -0.155 0.000 0.988 550 K CB 0.176 32.525 32.500 -0.251 0.000 0.880 550 K HN 0.044 nan 8.250 nan 0.000 0.513 551 F N 1.713 121.458 119.950 -0.343 0.000 2.371 551 F HA 0.127 4.656 4.527 0.004 0.000 0.363 551 F C 0.941 176.518 175.800 -0.372 0.000 1.122 551 F CA -1.866 55.819 58.000 -0.525 0.000 1.129 551 F CB 0.948 39.251 39.000 -1.160 0.000 1.173 551 F HN -0.063 nan 8.300 nan 0.000 0.489 552 D N 3.138 123.553 120.400 0.025 0.000 2.349 552 D HA -0.071 4.571 4.640 0.004 0.000 0.224 552 D C 1.613 177.975 176.300 0.104 0.000 1.029 552 D CA 0.487 54.528 54.000 0.068 0.000 0.879 552 D CB 0.098 40.963 40.800 0.109 0.000 0.906 552 D HN 0.602 nan 8.370 nan 0.000 0.528 553 W N -1.101 120.287 121.300 0.146 0.000 2.942 553 W HA 0.116 4.778 4.660 0.004 0.000 0.263 553 W C 1.080 177.645 176.519 0.077 0.000 1.296 553 W CA -0.529 56.855 57.345 0.064 0.000 1.504 553 W CB -1.166 28.279 29.460 -0.026 0.000 1.096 553 W HN -0.123 nan 8.180 nan 0.000 0.639 554 F N 3.948 123.600 119.950 -0.498 0.000 2.091 554 F HA -0.286 4.243 4.527 0.004 0.000 0.299 554 F C 2.785 178.559 175.800 -0.043 0.000 1.103 554 F CA 3.490 61.263 58.000 -0.378 0.000 1.228 554 F CB -0.318 38.455 39.000 -0.378 0.000 0.984 554 F HN -0.127 nan 8.300 nan 0.000 0.477 555 K N -0.402 120.115 120.400 0.196 0.000 2.113 555 K HA -0.221 4.101 4.320 0.004 0.000 0.208 555 K C 1.423 178.077 176.600 0.090 0.000 1.047 555 K CA 2.036 58.418 56.287 0.159 0.000 0.928 555 K CB -0.735 31.844 32.500 0.132 0.000 0.716 555 K HN 0.218 nan 8.250 nan 0.000 0.446 556 D N 1.115 121.572 120.400 0.096 0.000 2.378 556 D HA -0.056 4.587 4.640 0.004 0.000 0.222 556 D C 1.798 178.131 176.300 0.055 0.000 0.980 556 D CA 0.619 54.670 54.000 0.086 0.000 0.907 556 D CB 0.026 40.898 40.800 0.119 0.000 0.899 556 D HN 0.297 nan 8.370 nan 0.000 0.527 557 L N -0.067 121.156 121.223 0.001 0.000 2.362 557 L HA -0.045 4.297 4.340 0.004 0.000 0.219 557 L C 1.667 178.535 176.870 -0.004 0.000 1.134 557 L CA 0.818 55.625 54.840 -0.056 0.000 0.807 557 L CB -0.314 41.577 42.059 -0.281 0.000 0.927 557 L HN 0.141 nan 8.230 nan 0.000 0.447 558 G N 0.111 108.921 108.800 0.016 0.000 2.143 558 G HA2 -0.267 3.695 3.960 0.004 0.000 0.248 558 G HA3 -0.267 3.695 3.960 0.004 0.000 0.248 558 G C 0.166 175.064 174.900 -0.004 0.000 0.991 558 G CA -0.107 45.019 45.100 0.043 0.000 0.689 558 G HN 0.233 nan 8.290 nan 0.000 0.522 559 L N -0.170 121.021 121.223 -0.054 0.000 2.375 559 L HA 0.731 5.073 4.340 0.004 0.000 0.271 559 L C 0.693 177.445 176.870 -0.197 0.000 1.107 559 L CA -0.304 54.439 54.840 -0.161 0.000 0.806 559 L CB 1.383 43.362 42.059 -0.133 0.000 1.146 559 L HN 0.501 nan 8.230 nan 0.000 0.447 560 K N 1.228 121.383 120.400 -0.410 0.000 2.571 560 K HA 0.550 4.873 4.320 0.004 0.000 0.289 560 K C -1.988 174.670 176.600 0.097 0.000 1.028 560 K CA -1.074 55.107 56.287 -0.176 0.000 0.895 560 K CB 2.401 34.714 32.500 -0.313 0.000 1.534 560 K HN 0.618 nan 8.250 nan 0.000 0.421 561 W N 1.951 123.263 121.300 0.020 0.000 3.419 561 W HA 0.265 4.927 4.660 0.004 0.000 0.298 561 W C -1.388 175.254 176.519 0.205 0.000 1.260 561 W CA -0.803 56.651 57.345 0.180 0.000 1.199 561 W CB 1.346 30.799 29.460 -0.011 0.000 1.349 561 W HN 0.706 nan 8.180 nan 0.000 0.557 562 Y N 1.089 121.308 120.300 -0.136 0.000 2.480 562 Y HA 0.461 5.014 4.550 0.004 0.000 0.338 562 Y C 1.067 177.128 175.900 0.268 0.000 1.220 562 Y CA 0.693 58.771 58.100 -0.036 0.000 1.430 562 Y CB 0.163 38.463 38.460 -0.267 0.000 1.311 562 Y HN 0.425 nan 8.280 nan 0.000 0.575 563 G N 2.207 111.216 108.800 0.348 0.000 2.777 563 G HA2 0.053 4.015 3.960 0.004 0.000 0.211 563 G HA3 0.053 4.015 3.960 0.004 0.000 0.211 563 G C -0.379 174.840 174.900 0.533 0.000 1.149 563 G CA -0.035 45.316 45.100 0.418 0.000 0.785 563 G HN 0.560 nan 8.290 nan 0.000 0.536 564 L N 2.224 123.731 121.223 0.474 0.000 2.294 564 L HA 0.514 4.857 4.340 0.004 0.000 0.283 564 L C -2.403 174.610 176.870 0.239 0.000 1.015 564 L CA -2.610 52.413 54.840 0.305 0.000 0.831 564 L CB 1.992 44.154 42.059 0.171 0.000 1.217 564 L HN -0.205 nan 8.230 nan 0.000 0.420 565 P HA 0.373 nan 4.420 nan 0.000 0.292 565 P C -1.467 175.719 177.300 -0.191 0.000 1.326 565 P CA -0.380 62.556 63.100 -0.273 0.000 0.787 565 P CB 1.520 32.635 31.700 -0.975 0.000 0.903 566 A N 4.428 127.140 122.820 -0.180 0.000 2.605 566 A HA 0.363 4.685 4.320 0.004 0.000 0.293 566 A C -0.291 177.046 177.584 -0.413 0.000 1.216 566 A CA -0.655 51.208 52.037 -0.290 0.000 0.742 566 A CB 0.693 19.532 19.000 -0.269 0.000 1.170 566 A HN 0.304 nan 8.150 nan 0.000 0.443 567 V N 2.920 122.438 119.914 -0.660 0.000 2.485 567 V HA 0.142 4.264 4.120 0.004 0.000 0.287 567 V C 1.313 176.942 176.094 -0.776 0.000 1.022 567 V CA 1.448 63.297 62.300 -0.750 0.000 1.067 567 V CB 0.962 32.156 31.823 -1.048 0.000 0.967 567 V HN 1.072 nan 8.190 nan 0.000 0.479 568 S N 2.050 117.508 115.700 -0.402 0.000 2.603 568 S HA 0.063 4.535 4.470 0.004 0.000 0.232 568 S C 0.807 175.343 174.600 -0.107 0.000 1.016 568 S CA -0.010 58.049 58.200 -0.235 0.000 0.976 568 S CB -0.125 62.982 63.200 -0.155 0.000 0.921 568 S HN 0.837 nan 8.310 nan 0.000 0.516 569 N N 0.933 119.569 118.700 -0.106 0.000 2.214 569 N HA 0.306 5.048 4.740 0.004 0.000 0.214 569 N C 0.025 175.559 175.510 0.040 0.000 1.132 569 N CA -0.310 52.719 53.050 -0.034 0.000 0.856 569 N CB -0.261 38.191 38.487 -0.059 0.000 1.020 569 N HN 0.361 nan 8.380 nan 0.000 0.509 570 M N 0.327 119.979 119.600 0.086 0.000 2.368 570 M HA 0.348 4.830 4.480 0.004 0.000 0.311 570 M C -0.464 175.969 176.300 0.220 0.000 1.168 570 M CA -0.907 54.500 55.300 0.179 0.000 1.044 570 M CB 1.872 34.623 32.600 0.251 0.000 1.506 570 M HN 0.066 nan 8.290 nan 0.000 0.475 571 L N 2.330 123.673 121.223 0.200 0.000 2.322 571 L HA 0.537 4.879 4.340 0.004 0.000 0.281 571 L C -1.460 175.527 176.870 0.194 0.000 1.014 571 L CA -0.989 53.955 54.840 0.172 0.000 0.815 571 L CB 1.364 43.471 42.059 0.080 0.000 1.247 571 L HN 0.578 nan 8.230 nan 0.000 0.421 572 L N 5.013 126.355 121.223 0.198 0.000 2.262 572 L HA 0.430 4.773 4.340 0.004 0.000 0.288 572 L C -0.431 176.459 176.870 0.033 0.000 1.035 572 L CA 0.203 55.053 54.840 0.016 0.000 0.820 572 L CB 1.202 43.275 42.059 0.024 0.000 1.204 572 L HN 0.680 nan 8.230 nan 0.000 0.424 573 E N 5.954 126.089 120.200 -0.109 0.000 2.109 573 E HA 0.427 4.779 4.350 0.004 0.000 0.278 573 E C -1.313 175.199 176.600 -0.147 0.000 0.954 573 E CA -0.412 55.931 56.400 -0.095 0.000 0.779 573 E CB 0.846 30.485 29.700 -0.102 0.000 1.093 573 E HN 0.720 nan 8.360 nan 0.000 0.401 574 I N 3.599 124.083 120.570 -0.143 0.000 2.439 574 I HA 0.274 4.446 4.170 0.004 0.000 0.285 574 I C 0.722 176.558 176.117 -0.469 0.000 1.021 574 I CA -0.647 60.441 61.300 -0.352 0.000 1.091 574 I CB 1.904 39.699 38.000 -0.341 0.000 1.242 574 I HN 0.880 nan 8.210 nan 0.000 0.439 575 G N 4.364 112.856 108.800 -0.512 0.000 2.379 575 G HA2 -0.151 3.811 3.960 0.004 0.000 0.297 575 G HA3 -0.151 3.811 3.960 0.004 0.000 0.297 575 G C 1.037 175.930 174.900 -0.011 0.000 1.004 575 G CA 0.842 45.830 45.100 -0.186 0.000 0.921 575 G HN 1.453 nan 8.290 nan 0.000 0.511 576 G N -1.662 107.102 108.800 -0.060 0.000 2.363 576 G HA2 -0.265 3.697 3.960 0.004 0.000 0.238 576 G HA3 -0.265 3.697 3.960 0.004 0.000 0.238 576 G C 0.664 175.485 174.900 -0.131 0.000 1.062 576 G CA 0.417 45.492 45.100 -0.040 0.000 0.629 576 G HN 1.337 nan 8.290 nan 0.000 0.514 577 L N 1.217 122.295 121.223 -0.241 0.000 2.456 577 L HA 0.432 4.774 4.340 0.004 0.000 0.272 577 L C 0.445 177.046 176.870 -0.448 0.000 1.189 577 L CA 0.130 54.714 54.840 -0.427 0.000 0.846 577 L CB 0.570 42.257 42.059 -0.620 0.000 1.111 577 L HN 0.256 nan 8.230 nan 0.000 0.475 578 E N 2.804 122.695 120.200 -0.516 0.000 2.129 578 E HA 0.319 4.672 4.350 0.004 0.000 0.268 578 E C -1.369 174.904 176.600 -0.543 0.000 0.900 578 E CA -0.336 55.832 56.400 -0.387 0.000 0.755 578 E CB 1.215 30.795 29.700 -0.200 0.000 1.117 578 E HN 0.278 nan 8.360 nan 0.000 0.410 579 F N 2.143 122.054 119.950 -0.065 0.000 2.303 579 F HA 0.077 4.606 4.527 0.004 0.000 0.368 579 F C 1.616 177.441 175.800 0.042 0.000 1.105 579 F CA -0.420 57.566 58.000 -0.024 0.000 1.153 579 F CB 1.004 39.975 39.000 -0.048 0.000 1.362 579 F HN 0.433 nan 8.300 nan 0.000 0.511 580 S N 1.535 117.328 115.700 0.156 0.000 2.453 580 S HA 0.166 4.638 4.470 0.004 0.000 0.231 580 S C 0.832 175.555 174.600 0.205 0.000 1.005 580 S CA 0.323 58.613 58.200 0.150 0.000 0.949 580 S CB 0.037 63.302 63.200 0.108 0.000 0.774 580 S HN 0.477 nan 8.310 nan 0.000 0.510 581 A N 0.783 123.776 122.820 0.288 0.000 2.310 581 A HA 0.609 4.931 4.320 0.004 0.000 0.304 581 A C -0.034 177.778 177.584 0.381 0.000 1.231 581 A CA -0.566 51.675 52.037 0.340 0.000 0.799 581 A CB 0.463 19.702 19.000 0.399 0.000 1.162 581 A HN 1.057 nan 8.150 nan 0.000 0.486 582 C N 0.732 120.213 119.300 0.302 0.000 3.181 582 C HA 0.423 4.886 4.460 0.004 0.000 0.216 582 C C -2.667 172.472 174.990 0.250 0.000 1.834 582 C CA -1.713 57.453 59.018 0.246 0.000 1.208 582 C CB -0.475 27.441 27.740 0.294 0.000 2.103 582 C HN 0.593 nan 8.230 nan 0.000 0.579 583 P HA 0.185 nan 4.420 nan 0.000 0.263 583 P C -0.589 176.801 177.300 0.150 0.000 1.175 583 P CA 1.257 64.372 63.100 0.024 0.000 0.761 583 P CB 0.239 31.940 31.700 0.002 0.000 0.794 584 F N -0.060 119.861 119.950 -0.049 0.000 2.578 584 F HA 0.737 5.267 4.527 0.004 0.000 0.311 584 F C -0.721 174.990 175.800 -0.148 0.000 1.094 584 F CA -1.131 56.821 58.000 -0.080 0.000 0.923 584 F CB 1.623 40.436 39.000 -0.312 0.000 1.230 584 F HN 0.399 nan 8.300 nan 0.000 0.450 585 S N 0.790 116.557 115.700 0.112 0.000 2.588 585 S HA 0.989 5.462 4.470 0.004 0.000 0.275 585 S C -0.676 173.867 174.600 -0.095 0.000 1.130 585 S CA -0.211 57.981 58.200 -0.013 0.000 0.855 585 S CB 1.603 64.851 63.200 0.081 0.000 1.116 585 S HN 1.484 nan 8.310 nan 0.000 0.472 586 G N -0.274 108.429 108.800 -0.162 0.000 3.418 586 G HA2 0.700 4.662 3.960 0.004 0.000 0.179 586 G HA3 0.700 4.662 3.960 0.004 0.000 0.179 586 G C -1.738 173.145 174.900 -0.028 0.000 1.212 586 G CA -0.191 44.744 45.100 -0.274 0.000 0.935 586 G HN 1.224 nan 8.290 nan 0.000 0.716 587 W N -1.116 120.186 121.300 0.003 0.000 3.167 587 W HA 0.805 5.467 4.660 0.004 0.000 0.324 587 W C -1.535 175.003 176.519 0.032 0.000 1.230 587 W CA -2.302 55.071 57.345 0.046 0.000 1.184 587 W CB 0.241 29.768 29.460 0.112 0.000 1.414 587 W HN 0.486 nan 8.180 nan 0.000 0.551 588 Y N 2.539 123.033 120.300 0.323 0.000 2.330 588 Y HA 0.323 4.876 4.550 0.004 0.000 0.341 588 Y C 0.913 176.889 175.900 0.127 0.000 1.278 588 Y CA -0.565 57.615 58.100 0.133 0.000 1.453 588 Y CB 1.100 39.552 38.460 -0.014 0.000 1.342 588 Y HN 0.469 nan 8.280 nan 0.000 0.590 589 M N 1.243 121.000 119.600 0.262 0.000 2.268 589 M HA 0.358 4.840 4.480 0.004 0.000 0.344 589 M C 1.054 177.358 176.300 0.007 0.000 1.106 589 M CA -0.134 55.248 55.300 0.136 0.000 1.010 589 M CB 1.459 34.123 32.600 0.107 0.000 1.649 589 M HN 0.862 nan 8.290 nan 0.000 0.443 590 G N 1.511 110.278 108.800 -0.055 0.000 2.624 590 G HA2 -0.353 3.610 3.960 0.004 0.000 0.221 590 G HA3 -0.353 3.610 3.960 0.004 0.000 0.221 590 G C 1.162 175.930 174.900 -0.220 0.000 1.169 590 G CA 2.022 47.014 45.100 -0.179 0.000 0.771 590 G HN 0.908 nan 8.290 nan 0.000 0.598 591 T N -0.687 113.788 114.554 -0.131 0.000 2.822 591 T HA -0.125 4.227 4.350 0.004 0.000 0.270 591 T C 1.954 176.514 174.700 -0.234 0.000 1.064 591 T CA 1.857 63.834 62.100 -0.205 0.000 1.131 591 T CB -0.400 68.317 68.868 -0.253 0.000 0.858 591 T HN 0.578 nan 8.240 nan 0.000 0.483 592 E N 0.781 120.863 120.200 -0.196 0.000 2.110 592 E HA -0.029 4.324 4.350 0.004 0.000 0.193 592 E C 2.111 178.462 176.600 -0.415 0.000 0.988 592 E CA 1.371 57.664 56.400 -0.178 0.000 0.804 592 E CB -0.264 29.483 29.700 0.077 0.000 0.745 592 E HN 0.627 nan 8.360 nan 0.000 0.458 593 I N 0.089 120.247 120.570 -0.687 0.000 2.364 593 I HA -0.020 4.152 4.170 0.004 0.000 0.241 593 I C 2.615 178.190 176.117 -0.904 0.000 1.082 593 I CA 0.786 61.403 61.300 -1.138 0.000 1.401 593 I CB -0.619 36.533 38.000 -1.414 0.000 1.126 593 I HN 0.088 nan 8.210 nan 0.000 0.429 594 G N 0.885 109.357 108.800 -0.546 0.000 2.442 594 G HA2 -0.148 3.815 3.960 0.004 0.000 0.219 594 G HA3 -0.148 3.815 3.960 0.004 0.000 0.219 594 G C 1.612 176.451 174.900 -0.101 0.000 1.141 594 G CA 1.119 46.092 45.100 -0.213 0.000 0.763 594 G HN 0.222 nan 8.290 nan 0.000 0.554 595 V N 0.270 120.080 119.914 -0.173 0.000 2.403 595 V HA 0.055 4.177 4.120 0.004 0.000 0.239 595 V C 2.816 178.847 176.094 -0.105 0.000 1.041 595 V CA 1.106 63.333 62.300 -0.122 0.000 1.051 595 V CB -0.277 31.445 31.823 -0.168 0.000 0.704 595 V HN 0.147 nan 8.190 nan 0.000 0.472 596 R N 0.531 120.938 120.500 -0.155 0.000 2.052 596 R HA -0.019 4.323 4.340 0.004 0.000 0.226 596 R C 1.950 178.203 176.300 -0.077 0.000 1.145 596 R CA 1.418 57.450 56.100 -0.113 0.000 0.952 596 R CB -1.189 29.035 30.300 -0.127 0.000 0.847 596 R HN 0.444 nan 8.270 nan 0.000 0.431 597 D N 0.255 120.531 120.400 -0.207 0.000 2.144 597 D HA -0.144 4.498 4.640 0.004 0.000 0.199 597 D C 2.029 178.346 176.300 0.027 0.000 0.984 597 D CA 1.266 55.142 54.000 -0.207 0.000 0.834 597 D CB -0.140 40.165 40.800 -0.825 0.000 0.955 597 D HN 0.355 nan 8.370 nan 0.000 0.465 598 Y N -0.302 119.908 120.300 -0.149 0.000 2.262 598 Y HA -0.055 4.498 4.550 0.004 0.000 0.295 598 Y C 2.512 178.454 175.900 0.071 0.000 1.121 598 Y CA 0.308 58.395 58.100 -0.022 0.000 1.144 598 Y CB 0.234 38.648 38.460 -0.076 0.000 1.043 598 Y HN -0.002 nan 8.280 nan 0.000 0.528 599 C N -0.473 118.943 119.300 0.195 0.000 2.780 599 C HA 0.110 4.572 4.460 0.004 0.000 0.267 599 C C 0.307 175.343 174.990 0.078 0.000 1.266 599 C CA -0.743 58.350 59.018 0.124 0.000 1.709 599 C CB -1.012 26.776 27.740 0.080 0.000 1.975 599 C HN 0.276 nan 8.230 nan 0.000 0.582 600 D N 1.364 121.803 120.400 0.065 0.000 2.449 600 D HA -0.008 4.634 4.640 0.004 0.000 0.236 600 D C 0.852 177.190 176.300 0.063 0.000 1.149 600 D CA 0.542 54.567 54.000 0.041 0.000 0.878 600 D CB 0.311 41.133 40.800 0.036 0.000 1.198 600 D HN 0.365 nan 8.370 nan 0.000 0.446 601 N N -0.177 118.550 118.700 0.044 0.000 2.244 601 N HA -0.110 4.633 4.740 0.004 0.000 0.183 601 N C 0.856 176.395 175.510 0.048 0.000 1.016 601 N CA 0.509 53.589 53.050 0.050 0.000 0.866 601 N CB 0.173 38.683 38.487 0.038 0.000 0.980 601 N HN 0.124 nan 8.380 nan 0.000 0.430 602 S N 0.036 115.762 115.700 0.044 0.000 2.671 602 S HA 0.185 4.657 4.470 0.004 0.000 0.220 602 S C 0.698 175.327 174.600 0.049 0.000 0.951 602 S CA 0.158 58.382 58.200 0.039 0.000 0.932 602 S CB 0.183 63.405 63.200 0.036 0.000 0.777 602 S HN 0.208 nan 8.310 nan 0.000 0.508 603 R N -0.293 120.253 120.500 0.075 0.000 2.845 603 R HA 0.356 4.699 4.340 0.004 0.000 0.112 603 R C 0.653 177.005 176.300 0.086 0.000 1.012 603 R CA -0.488 55.682 56.100 0.116 0.000 0.744 603 R CB -0.978 29.447 30.300 0.207 0.000 0.926 603 R HN 0.165 nan 8.270 nan 0.000 0.376 604 Y N 1.761 122.166 120.300 0.175 0.000 2.571 604 Y HA 0.016 4.568 4.550 0.004 0.000 0.294 604 Y C 0.568 176.536 175.900 0.114 0.000 1.141 604 Y CA 0.909 59.109 58.100 0.167 0.000 1.308 604 Y CB -0.406 38.215 38.460 0.269 0.000 1.002 604 Y HN 0.540 nan 8.280 nan 0.000 0.551 605 N N 1.170 120.005 118.700 0.225 0.000 2.666 605 N HA -0.229 4.513 4.740 0.004 0.000 0.274 605 N C 0.419 176.018 175.510 0.150 0.000 1.043 605 N CA 0.323 53.465 53.050 0.153 0.000 0.782 605 N CB -0.874 37.673 38.487 0.101 0.000 0.912 605 N HN 0.620 nan 8.380 nan 0.000 0.556 606 I N -1.845 118.820 120.570 0.158 0.000 3.928 606 I HA 0.105 4.277 4.170 0.004 0.000 0.335 606 I C 1.562 177.758 176.117 0.131 0.000 1.325 606 I CA -0.445 60.923 61.300 0.112 0.000 1.107 606 I CB 0.061 38.077 38.000 0.027 0.000 1.014 606 I HN 0.252 nan 8.210 nan 0.000 0.400 607 L N 0.979 122.301 121.223 0.164 0.000 2.012 607 L HA -0.167 4.175 4.340 0.004 0.000 0.210 607 L C 2.660 179.716 176.870 0.310 0.000 1.073 607 L CA 1.800 56.774 54.840 0.223 0.000 0.748 607 L CB -0.419 41.749 42.059 0.182 0.000 0.891 607 L HN 0.390 nan 8.230 nan 0.000 0.431 608 E N -0.268 120.092 120.200 0.266 0.000 2.038 608 E HA -0.300 4.052 4.350 0.004 0.000 0.195 608 E C 2.086 178.723 176.600 0.060 0.000 1.000 608 E CA 1.477 57.983 56.400 0.176 0.000 0.803 608 E CB -0.039 29.720 29.700 0.099 0.000 0.750 608 E HN 0.407 nan 8.360 nan 0.000 0.448 609 E N 0.250 120.478 120.200 0.048 0.000 2.160 609 E HA -0.170 4.182 4.350 0.004 0.000 0.195 609 E C 1.898 178.495 176.600 -0.005 0.000 0.991 609 E CA 0.925 57.321 56.400 -0.007 0.000 0.810 609 E CB 0.247 29.947 29.700 0.000 0.000 0.742 609 E HN 0.079 nan 8.360 nan 0.000 0.466 610 V N 0.484 120.454 119.914 0.094 0.000 2.871 610 V HA -0.078 4.044 4.120 0.004 0.000 0.256 610 V C 2.124 178.319 176.094 0.168 0.000 1.082 610 V CA 1.221 63.643 62.300 0.203 0.000 1.105 610 V CB 0.003 32.002 31.823 0.294 0.000 0.713 610 V HN 0.348 nan 8.190 nan 0.000 0.473 611 A N 0.211 123.108 122.820 0.128 0.000 1.874 611 A HA -0.097 4.225 4.320 0.004 0.000 0.214 611 A C 2.264 179.774 177.584 -0.124 0.000 1.189 611 A CA 1.282 53.373 52.037 0.090 0.000 0.615 611 A CB -0.279 18.796 19.000 0.124 0.000 0.830 611 A HN 0.464 nan 8.150 nan 0.000 0.443 612 K N 0.120 120.407 120.400 -0.189 0.000 1.987 612 K HA -0.182 4.140 4.320 0.004 0.000 0.216 612 K C 1.962 178.336 176.600 -0.377 0.000 1.051 612 K CA 1.650 57.781 56.287 -0.261 0.000 0.942 612 K CB -0.240 32.123 32.500 -0.228 0.000 0.722 612 K HN 0.152 nan 8.250 nan 0.000 0.444 613 K N 0.618 120.687 120.400 -0.552 0.000 2.173 613 K HA -0.146 4.176 4.320 0.004 0.000 0.207 613 K C 1.962 177.914 176.600 -1.080 0.000 1.046 613 K CA 1.611 57.255 56.287 -1.071 0.000 0.929 613 K CB -0.261 31.076 32.500 -1.939 0.000 0.720 613 K HN 0.341 nan 8.250 nan 0.000 0.453 614 M N 0.035 119.264 119.600 -0.619 0.000 2.541 614 M HA -0.037 4.445 4.480 0.004 0.000 0.252 614 M C -0.426 175.739 176.300 -0.225 0.000 1.125 614 M CA 0.114 55.216 55.300 -0.330 0.000 1.091 614 M CB -0.261 32.328 32.600 -0.019 0.000 1.420 614 M HN 0.047 nan 8.290 nan 0.000 0.486 615 D N 1.919 122.173 120.400 -0.243 0.000 3.508 615 D HA -0.148 4.494 4.640 0.004 0.000 0.232 615 D C -1.246 174.994 176.300 -0.100 0.000 1.131 615 D CA 0.420 54.311 54.000 -0.181 0.000 1.040 615 D CB -0.455 40.240 40.800 -0.176 0.000 0.879 615 D HN 0.240 nan 8.370 nan 0.000 0.407 616 L N 1.376 122.549 121.223 -0.084 0.000 2.313 616 L HA 0.482 4.825 4.340 0.004 0.000 0.268 616 L C 0.680 177.500 176.870 -0.083 0.000 1.010 616 L CA -1.124 53.712 54.840 -0.006 0.000 0.814 616 L CB 1.155 43.288 42.059 0.123 0.000 1.304 616 L HN 0.155 nan 8.230 nan 0.000 0.441 617 D N 1.585 121.970 120.400 -0.024 0.000 2.402 617 D HA 0.169 4.811 4.640 0.004 0.000 0.235 617 D C 0.364 176.560 176.300 -0.173 0.000 1.226 617 D CA 0.185 54.144 54.000 -0.068 0.000 0.918 617 D CB 0.880 41.684 40.800 0.007 0.000 1.043 617 D HN 0.364 nan 8.370 nan 0.000 0.506 618 M N 2.561 121.902 119.600 -0.432 0.000 2.494 618 M HA 0.134 4.617 4.480 0.004 0.000 0.232 618 M C 1.731 177.791 176.300 -0.400 0.000 1.137 618 M CA -0.071 54.688 55.300 -0.901 0.000 1.012 618 M CB 0.509 32.409 32.600 -1.167 0.000 1.567 618 M HN 0.150 nan 8.290 nan 0.000 0.486 619 R N 1.792 122.188 120.500 -0.175 0.000 2.075 619 R HA -0.034 4.308 4.340 0.004 0.000 0.232 619 R C 0.349 176.666 176.300 0.028 0.000 1.126 619 R CA 0.963 57.023 56.100 -0.067 0.000 0.963 619 R CB -0.080 30.191 30.300 -0.047 0.000 0.858 619 R HN 0.349 nan 8.270 nan 0.000 0.435 620 K N -0.197 120.257 120.400 0.090 0.000 2.427 620 K HA 0.249 4.571 4.320 0.004 0.000 0.252 620 K C 0.426 177.183 176.600 0.262 0.000 0.931 620 K CA -0.414 55.960 56.287 0.145 0.000 0.793 620 K CB 1.957 34.511 32.500 0.091 0.000 1.211 620 K HN -0.141 nan 8.250 nan 0.000 0.426 621 T N -1.331 113.365 114.554 0.237 0.000 2.803 621 T HA -0.223 4.129 4.350 0.004 0.000 0.269 621 T C 1.655 176.412 174.700 0.095 0.000 1.052 621 T CA 1.763 63.967 62.100 0.173 0.000 1.136 621 T CB -0.640 68.266 68.868 0.063 0.000 0.864 621 T HN 0.640 nan 8.240 nan 0.000 0.467 622 S N 2.114 117.870 115.700 0.092 0.000 2.537 622 S HA -0.062 4.410 4.470 0.004 0.000 0.240 622 S C 2.094 176.742 174.600 0.081 0.000 0.981 622 S CA 0.773 59.011 58.200 0.063 0.000 0.948 622 S CB -0.789 62.442 63.200 0.052 0.000 0.759 622 S HN 0.821 nan 8.310 nan 0.000 0.531 623 S N 1.696 117.480 115.700 0.140 0.000 2.562 623 S HA 0.234 4.706 4.470 0.004 0.000 0.221 623 S C 0.922 175.608 174.600 0.144 0.000 0.975 623 S CA -0.019 58.271 58.200 0.150 0.000 0.918 623 S CB -0.884 62.437 63.200 0.203 0.000 0.772 623 S HN 0.521 nan 8.310 nan 0.000 0.531 624 L N 1.065 122.342 121.223 0.090 0.000 3.717 624 L HA -0.186 4.156 4.340 0.004 0.000 0.414 624 L C 1.700 178.584 176.870 0.024 0.000 1.228 624 L CA 0.744 55.578 54.840 -0.009 0.000 0.918 624 L CB -2.425 39.638 42.059 0.007 0.000 1.865 624 L HN 0.747 nan 8.230 nan 0.000 0.922 625 W N 0.260 121.579 121.300 0.033 0.000 2.354 625 W HA -0.188 4.475 4.660 0.004 0.000 0.315 625 W C 1.808 178.358 176.519 0.051 0.000 1.206 625 W CA 1.471 58.840 57.345 0.040 0.000 1.290 625 W CB -0.897 28.579 29.460 0.026 0.000 1.152 625 W HN 0.202 nan 8.180 nan 0.000 0.489 626 K N 1.010 120.858 120.400 -0.920 0.000 2.089 626 K HA -0.235 4.088 4.320 0.004 0.000 0.210 626 K C 1.528 177.973 176.600 -0.259 0.000 1.048 626 K CA 2.711 58.525 56.287 -0.789 0.000 0.926 626 K CB -0.428 31.432 32.500 -1.065 0.000 0.714 626 K HN 0.141 nan 8.250 nan 0.000 0.448 627 D N 0.134 120.412 120.400 -0.203 0.000 2.117 627 D HA -0.143 4.500 4.640 0.004 0.000 0.198 627 D C 2.014 178.323 176.300 0.014 0.000 0.982 627 D CA 1.015 54.968 54.000 -0.078 0.000 0.828 627 D CB 0.012 40.775 40.800 -0.062 0.000 0.967 627 D HN 0.218 nan 8.370 nan 0.000 0.464 628 Q N 0.169 120.008 119.800 0.064 0.000 2.050 628 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 628 Q C 2.316 178.430 176.000 0.190 0.000 0.980 628 Q CA 1.326 57.210 55.803 0.135 0.000 0.840 628 Q CB -0.193 28.647 28.738 0.169 0.000 0.898 628 Q HN 0.296 nan 8.270 nan 0.000 0.424 629 A N 1.054 124.009 122.820 0.225 0.000 1.865 629 A HA -0.236 4.087 4.320 0.004 0.000 0.217 629 A C 2.072 179.798 177.584 0.238 0.000 1.191 629 A CA 1.515 53.724 52.037 0.287 0.000 0.623 629 A CB -0.989 18.201 19.000 0.317 0.000 0.826 629 A HN 0.378 nan 8.150 nan 0.000 0.444 630 L N 0.162 121.472 121.223 0.145 0.000 2.011 630 L HA -0.245 4.097 4.340 0.004 0.000 0.225 630 L C 2.447 179.380 176.870 0.106 0.000 1.084 630 L CA 2.580 57.481 54.840 0.102 0.000 0.791 630 L CB -0.723 41.350 42.059 0.023 0.000 0.898 630 L HN 0.214 nan 8.230 nan 0.000 0.440 631 V N -0.302 119.672 119.914 0.099 0.000 2.324 631 V HA -0.301 3.821 4.120 0.004 0.000 0.250 631 V C 2.627 178.780 176.094 0.097 0.000 1.060 631 V CA 2.044 64.399 62.300 0.091 0.000 1.042 631 V CB -0.858 31.021 31.823 0.092 0.000 0.650 631 V HN 0.502 nan 8.190 nan 0.000 0.450 632 E N -0.112 120.194 120.200 0.177 0.000 2.106 632 E HA -0.106 4.246 4.350 0.004 0.000 0.192 632 E C 2.137 178.820 176.600 0.138 0.000 0.984 632 E CA 1.167 57.702 56.400 0.224 0.000 0.806 632 E CB -0.273 29.711 29.700 0.473 0.000 0.750 632 E HN 0.599 nan 8.360 nan 0.000 0.458 633 I N 1.347 122.053 120.570 0.227 0.000 2.394 633 I HA -0.200 3.972 4.170 0.004 0.000 0.251 633 I C 1.963 178.124 176.117 0.073 0.000 1.136 633 I CA 0.705 62.149 61.300 0.242 0.000 1.425 633 I CB -0.240 37.960 38.000 0.333 0.000 1.079 633 I HN 0.057 nan 8.210 nan 0.000 0.425 634 N N 0.804 119.522 118.700 0.029 0.000 2.376 634 N HA 0.027 4.770 4.740 0.004 0.000 0.177 634 N C 1.986 177.449 175.510 -0.077 0.000 1.024 634 N CA 0.925 53.961 53.050 -0.024 0.000 0.893 634 N CB 0.307 38.796 38.487 0.003 0.000 0.980 634 N HN 0.343 nan 8.380 nan 0.000 0.439 635 I N 1.286 121.782 120.570 -0.123 0.000 2.315 635 I HA -0.201 3.971 4.170 0.004 0.000 0.248 635 I C 2.370 178.293 176.117 -0.324 0.000 1.117 635 I CA 0.621 61.786 61.300 -0.225 0.000 1.404 635 I CB -0.175 37.629 38.000 -0.327 0.000 1.071 635 I HN 0.045 nan 8.210 nan 0.000 0.419 636 A N 0.293 122.845 122.820 -0.447 0.000 1.898 636 A HA -0.133 4.190 4.320 0.004 0.000 0.216 636 A C 2.400 179.886 177.584 -0.164 0.000 1.181 636 A CA 1.432 53.164 52.037 -0.509 0.000 0.620 636 A CB -0.844 17.514 19.000 -1.070 0.000 0.819 636 A HN 0.227 nan 8.150 nan 0.000 0.442 637 V N 0.129 119.983 119.914 -0.100 0.000 2.295 637 V HA -0.260 3.862 4.120 0.004 0.000 0.246 637 V C 2.595 178.651 176.094 -0.064 0.000 1.049 637 V CA 2.012 64.285 62.300 -0.044 0.000 1.024 637 V CB -0.777 30.940 31.823 -0.177 0.000 0.648 637 V HN 0.569 nan 8.190 nan 0.000 0.447 638 L N -1.326 119.835 121.223 -0.103 0.000 2.012 638 L HA -0.240 4.102 4.340 0.004 0.000 0.210 638 L C 2.500 179.380 176.870 0.018 0.000 1.073 638 L CA 2.224 57.021 54.840 -0.071 0.000 0.748 638 L CB -0.781 41.243 42.059 -0.058 0.000 0.891 638 L HN 0.411 nan 8.230 nan 0.000 0.431 639 Y N 0.671 120.903 120.300 -0.114 0.000 2.097 639 Y HA -0.322 4.230 4.550 0.004 0.000 0.282 639 Y C 2.817 178.698 175.900 -0.031 0.000 1.152 639 Y CA 1.861 59.894 58.100 -0.112 0.000 1.136 639 Y CB -0.411 37.912 38.460 -0.229 0.000 0.975 639 Y HN 0.077 nan 8.280 nan 0.000 0.498 640 S N 0.063 115.717 115.700 -0.076 0.000 2.370 640 S HA -0.187 4.285 4.470 0.004 0.000 0.226 640 S C 1.788 176.361 174.600 -0.046 0.000 1.033 640 S CA 1.561 59.703 58.200 -0.096 0.000 1.011 640 S CB -0.727 62.530 63.200 0.095 0.000 0.852 640 S HN 0.441 nan 8.310 nan 0.000 0.457 641 F N 1.791 121.657 119.950 -0.140 0.000 2.186 641 F HA -0.061 4.468 4.527 0.004 0.000 0.299 641 F C 2.602 178.325 175.800 -0.129 0.000 1.090 641 F CA 0.955 58.897 58.000 -0.095 0.000 1.307 641 F CB -0.634 38.338 39.000 -0.045 0.000 1.019 641 F HN 0.207 nan 8.300 nan 0.000 0.489 642 Q N -0.843 118.965 119.800 0.014 0.000 2.167 642 Q HA -0.122 4.221 4.340 0.004 0.000 0.202 642 Q C 2.301 178.208 176.000 -0.155 0.000 0.970 642 Q CA 1.613 57.374 55.803 -0.070 0.000 0.855 642 Q CB -0.264 28.427 28.738 -0.078 0.000 0.911 642 Q HN 0.226 nan 8.270 nan 0.000 0.438 643 S N 0.841 116.371 115.700 -0.282 0.000 2.406 643 S HA -0.089 4.383 4.470 0.004 0.000 0.228 643 S C 0.735 175.222 174.600 -0.189 0.000 1.020 643 S CA 1.091 59.111 58.200 -0.301 0.000 0.965 643 S CB 0.024 62.918 63.200 -0.511 0.000 0.798 643 S HN 0.316 nan 8.310 nan 0.000 0.488 644 D N 0.652 120.947 120.400 -0.175 0.000 2.349 644 D HA 0.174 4.816 4.640 0.004 0.000 0.214 644 D C -0.059 176.169 176.300 -0.121 0.000 1.063 644 D CA 0.087 53.998 54.000 -0.148 0.000 0.847 644 D CB 0.011 40.700 40.800 -0.186 0.000 0.933 644 D HN 0.220 nan 8.370 nan 0.000 0.513 645 K N -0.353 119.985 120.400 -0.103 0.000 3.150 645 K HA -0.133 4.189 4.320 0.004 0.000 0.267 645 K C -0.894 175.666 176.600 -0.067 0.000 1.028 645 K CA 0.108 56.349 56.287 -0.077 0.000 0.753 645 K CB -1.701 30.757 32.500 -0.071 0.000 1.288 645 K HN 0.032 nan 8.250 nan 0.000 0.473 646 V N 1.460 121.341 119.914 -0.055 0.000 2.384 646 V HA 0.123 4.245 4.120 0.004 0.000 0.287 646 V C 0.777 176.938 176.094 0.112 0.000 1.020 646 V CA -0.660 61.630 62.300 -0.015 0.000 0.850 646 V CB 1.797 33.518 31.823 -0.171 0.000 0.987 646 V HN 0.260 nan 8.190 nan 0.000 0.436 647 T N 6.619 121.200 114.554 0.045 0.000 2.933 647 T HA 0.366 4.718 4.350 0.004 0.000 0.306 647 T C -0.198 174.580 174.700 0.130 0.000 1.045 647 T CA 0.916 62.983 62.100 -0.056 0.000 1.143 647 T CB 0.163 68.851 68.868 -0.301 0.000 1.003 647 T HN 0.604 nan 8.240 nan 0.000 0.540 648 I N 1.887 122.468 120.570 0.019 0.000 2.947 648 I HA 0.617 4.790 4.170 0.004 0.000 0.301 648 I C -1.735 174.406 176.117 0.040 0.000 1.453 648 I CA -0.943 60.419 61.300 0.103 0.000 0.984 648 I CB 1.902 39.894 38.000 -0.013 0.000 1.333 648 I HN 0.477 nan 8.210 nan 0.000 0.475 649 V N 4.190 124.180 119.914 0.127 0.000 2.841 649 V HA 0.487 4.609 4.120 0.004 0.000 0.310 649 V C -1.347 174.792 176.094 0.075 0.000 1.090 649 V CA -0.276 62.092 62.300 0.114 0.000 0.930 649 V CB 2.326 34.292 31.823 0.238 0.000 1.014 649 V HN 0.887 nan 8.190 nan 0.000 0.425 650 D N 3.598 124.017 120.400 0.032 0.000 2.354 650 D HA 0.232 4.874 4.640 0.004 0.000 0.247 650 D C 1.204 177.490 176.300 -0.024 0.000 1.138 650 D CA 0.038 54.029 54.000 -0.016 0.000 0.958 650 D CB 0.534 41.290 40.800 -0.072 0.000 1.144 650 D HN 0.743 nan 8.370 nan 0.000 0.458 651 H N -0.117 118.909 119.070 -0.073 0.000 2.491 651 H HA -0.109 4.449 4.556 0.004 0.000 0.290 651 H C 0.925 176.164 175.328 -0.147 0.000 1.050 651 H CA 1.080 57.047 56.048 -0.135 0.000 1.309 651 H CB -0.487 29.140 29.762 -0.225 0.000 1.392 651 H HN 0.525 nan 8.280 nan 0.000 0.554 652 H N 0.765 119.676 119.070 -0.266 0.000 2.307 652 H HA -0.062 4.496 4.556 0.004 0.000 0.303 652 H C 2.428 177.747 175.328 -0.015 0.000 1.073 652 H CA 1.337 57.319 56.048 -0.110 0.000 1.338 652 H CB -0.141 29.523 29.762 -0.163 0.000 1.389 652 H HN 0.345 nan 8.280 nan 0.000 0.503 653 S N 0.429 116.191 115.700 0.104 0.000 2.359 653 S HA -0.165 4.307 4.470 0.004 0.000 0.224 653 S C 2.410 177.081 174.600 0.118 0.000 1.035 653 S CA 1.284 59.540 58.200 0.094 0.000 1.018 653 S CB -0.308 62.933 63.200 0.068 0.000 0.876 653 S HN 0.496 nan 8.310 nan 0.000 0.448 654 A N 0.659 123.551 122.820 0.119 0.000 1.902 654 A HA -0.081 4.241 4.320 0.004 0.000 0.217 654 A C 2.450 180.136 177.584 0.171 0.000 1.181 654 A CA 2.362 54.489 52.037 0.151 0.000 0.623 654 A CB -1.532 17.550 19.000 0.137 0.000 0.818 654 A HN 0.766 nan 8.150 nan 0.000 0.443 655 T N -2.263 112.377 114.554 0.144 0.000 2.857 655 T HA -0.109 4.243 4.350 0.004 0.000 0.266 655 T C 1.737 176.574 174.700 0.227 0.000 1.048 655 T CA 1.379 63.588 62.100 0.181 0.000 1.139 655 T CB -0.311 68.629 68.868 0.120 0.000 0.874 655 T HN 0.599 nan 8.240 nan 0.000 0.455 656 E N 1.071 121.376 120.200 0.175 0.000 2.077 656 E HA -0.133 4.220 4.350 0.004 0.000 0.193 656 E C 2.274 178.965 176.600 0.153 0.000 0.989 656 E CA 1.273 57.765 56.400 0.153 0.000 0.800 656 E CB -0.198 29.575 29.700 0.121 0.000 0.746 656 E HN 0.524 nan 8.360 nan 0.000 0.452 657 S N -0.065 115.736 115.700 0.168 0.000 2.406 657 S HA -0.103 4.370 4.470 0.004 0.000 0.228 657 S C 1.410 176.131 174.600 0.203 0.000 1.020 657 S CA 0.721 59.019 58.200 0.163 0.000 0.965 657 S CB -0.318 62.980 63.200 0.164 0.000 0.798 657 S HN 0.376 nan 8.310 nan 0.000 0.488 658 F N 2.506 122.531 119.950 0.125 0.000 2.146 658 F HA -0.068 4.462 4.527 0.003 0.000 0.298 658 F C 1.788 177.693 175.800 0.175 0.000 1.096 658 F CA 0.996 59.090 58.000 0.157 0.000 1.275 658 F CB -0.249 38.822 39.000 0.118 0.000 1.008 658 F HN 0.083 nan 8.300 nan 0.000 0.480 659 I N 0.717 121.336 120.570 0.080 0.000 2.179 659 I HA -0.293 3.880 4.170 0.004 0.000 0.242 659 I C 2.276 178.346 176.117 -0.079 0.000 1.088 659 I CA 1.516 62.805 61.300 -0.018 0.000 1.357 659 I CB -1.276 36.785 38.000 0.102 0.000 1.051 659 I HN 0.212 nan 8.210 nan 0.000 0.409 660 K N -0.328 120.070 120.400 -0.003 0.000 2.026 660 K HA -0.259 4.063 4.320 0.004 0.000 0.208 660 K C 2.196 178.779 176.600 -0.028 0.000 1.048 660 K CA 1.793 58.080 56.287 0.000 0.000 0.929 660 K CB -0.464 32.062 32.500 0.044 0.000 0.713 660 K HN 0.342 nan 8.250 nan 0.000 0.439 661 H N 1.049 120.053 119.070 -0.111 0.000 2.290 661 H HA -0.138 4.420 4.556 0.004 0.000 0.298 661 H C 2.080 177.291 175.328 -0.196 0.000 1.087 661 H CA 2.310 58.283 56.048 -0.125 0.000 1.291 661 H CB -0.166 29.525 29.762 -0.118 0.000 1.369 661 H HN 0.109 nan 8.280 nan 0.000 0.492 662 M N 0.133 119.408 119.600 -0.542 0.000 2.080 662 M HA -0.206 4.276 4.480 0.004 0.000 0.260 662 M C 2.038 178.247 176.300 -0.151 0.000 1.068 662 M CA 2.269 57.269 55.300 -0.498 0.000 1.109 662 M CB -0.086 32.168 32.600 -0.576 0.000 1.342 662 M HN 0.480 nan 8.290 nan 0.000 0.405 663 E N 0.040 120.161 120.200 -0.133 0.000 2.051 663 E HA -0.245 4.107 4.350 0.004 0.000 0.192 663 E C 1.739 178.327 176.600 -0.019 0.000 0.991 663 E CA 1.589 57.956 56.400 -0.055 0.000 0.799 663 E CB -0.283 29.375 29.700 -0.069 0.000 0.748 663 E HN 0.559 nan 8.360 nan 0.000 0.449 664 N N 0.819 119.471 118.700 -0.080 0.000 2.104 664 N HA -0.189 4.554 4.740 0.004 0.000 0.190 664 N C 1.598 177.057 175.510 -0.086 0.000 1.024 664 N CA 1.146 54.157 53.050 -0.064 0.000 0.853 664 N CB 0.066 38.518 38.487 -0.059 0.000 1.008 664 N HN 0.080 nan 8.380 nan 0.000 0.424 665 E N -0.863 119.213 120.200 -0.206 0.000 2.204 665 E HA -0.164 4.189 4.350 0.004 0.000 0.195 665 E C 1.529 178.037 176.600 -0.152 0.000 0.990 665 E CA 0.748 57.003 56.400 -0.241 0.000 0.821 665 E CB -0.260 29.172 29.700 -0.447 0.000 0.750 665 E HN 0.579 nan 8.360 nan 0.000 0.477 666 Y N 0.802 121.022 120.300 -0.132 0.000 2.206 666 Y HA -0.088 4.465 4.550 0.004 0.000 0.292 666 Y C 2.614 178.488 175.900 -0.044 0.000 1.123 666 Y CA 1.235 59.296 58.100 -0.066 0.000 1.142 666 Y CB -0.050 38.380 38.460 -0.049 0.000 1.006 666 Y HN -0.077 nan 8.280 nan 0.000 0.518 667 R N -0.684 119.883 120.500 0.112 0.000 2.073 667 R HA -0.179 4.164 4.340 0.004 0.000 0.234 667 R C 2.398 178.711 176.300 0.021 0.000 1.134 667 R CA 1.850 57.984 56.100 0.057 0.000 0.952 667 R CB -0.873 29.448 30.300 0.034 0.000 0.850 667 R HN 0.565 nan 8.270 nan 0.000 0.433 668 C N -1.602 117.698 119.300 -0.001 0.000 2.634 668 C HA 0.331 4.793 4.460 0.004 0.000 0.268 668 C C 2.068 177.040 174.990 -0.029 0.000 1.322 668 C CA -0.250 58.763 59.018 -0.008 0.000 1.737 668 C CB -0.153 27.590 27.740 0.006 0.000 1.976 668 C HN 0.344 nan 8.230 nan 0.000 0.547 669 R N -0.060 120.400 120.500 -0.066 0.000 2.435 669 R HA 0.319 4.662 4.340 0.004 0.000 0.221 669 R C 1.568 177.795 176.300 -0.122 0.000 0.885 669 R CA 0.940 56.982 56.100 -0.097 0.000 1.018 669 R CB 0.467 30.682 30.300 -0.142 0.000 1.259 669 R HN 0.618 nan 8.270 nan 0.000 0.597 670 G N -0.067 108.654 108.800 -0.131 0.000 2.141 670 G HA2 -0.137 3.825 3.960 0.004 0.000 0.231 670 G HA3 -0.137 3.825 3.960 0.004 0.000 0.231 670 G C 0.087 174.817 174.900 -0.282 0.000 0.984 670 G CA -0.004 45.016 45.100 -0.132 0.000 0.660 670 G HN 0.784 nan 8.290 nan 0.000 0.525 671 G N -2.367 106.113 108.800 -0.534 0.000 2.328 671 G HA2 0.538 4.500 3.960 0.004 0.000 0.299 671 G HA3 0.538 4.500 3.960 0.004 0.000 0.299 671 G C -0.963 173.552 174.900 -0.641 0.000 1.435 671 G CA 0.322 44.910 45.100 -0.853 0.000 0.865 671 G HN 1.734 nan 8.290 nan 0.000 0.601 672 C N 2.521 121.494 119.300 -0.546 0.000 3.102 672 C HA 0.620 5.082 4.460 0.004 0.000 0.363 672 C C -2.491 172.390 174.990 -0.183 0.000 1.048 672 C CA -1.207 57.657 59.018 -0.258 0.000 1.330 672 C CB 0.751 28.396 27.740 -0.159 0.000 1.771 672 C HN 0.654 nan 8.230 nan 0.000 0.526 673 P HA 0.378 nan 4.420 nan 0.000 0.267 673 P C -0.609 176.584 177.300 -0.179 0.000 1.209 673 P CA 0.619 63.351 63.100 -0.613 0.000 0.763 673 P CB 1.088 32.189 31.700 -0.998 0.000 0.816 674 A N 2.771 125.557 122.820 -0.058 0.000 2.422 674 A HA 0.410 4.733 4.320 0.004 0.000 0.302 674 A C -0.868 176.764 177.584 0.080 0.000 1.041 674 A CA -0.570 51.521 52.037 0.089 0.000 0.708 674 A CB 1.224 20.411 19.000 0.313 0.000 1.257 674 A HN 0.440 nan 8.150 nan 0.000 0.414 675 D N 2.054 122.491 120.400 0.061 0.000 2.428 675 D HA 0.125 4.767 4.640 0.004 0.000 0.221 675 D C 0.787 177.215 176.300 0.214 0.000 1.123 675 D CA -0.454 53.617 54.000 0.119 0.000 0.869 675 D CB 0.343 41.167 40.800 0.040 0.000 1.032 675 D HN 0.600 nan 8.370 nan 0.000 0.506 676 W N 3.938 125.273 121.300 0.058 0.000 2.318 676 W HA -0.271 4.392 4.660 0.004 0.000 0.313 676 W C 1.810 178.369 176.519 0.067 0.000 1.221 676 W CA 1.227 58.598 57.345 0.044 0.000 1.266 676 W CB -0.071 29.393 29.460 0.006 0.000 1.150 676 W HN 0.308 nan 8.180 nan 0.000 0.496 677 V N -0.355 119.863 119.914 0.508 0.000 2.453 677 V HA -0.331 3.791 4.120 0.004 0.000 0.252 677 V C 1.552 177.771 176.094 0.208 0.000 1.068 677 V CA 2.185 64.724 62.300 0.397 0.000 1.070 677 V CB -0.911 31.155 31.823 0.405 0.000 0.664 677 V HN 0.333 nan 8.190 nan 0.000 0.461 678 W N -1.600 119.689 121.300 -0.019 0.000 2.683 678 W HA 0.243 4.905 4.660 0.004 0.000 0.267 678 W C 2.170 178.589 176.519 -0.167 0.000 1.243 678 W CA -0.127 57.177 57.345 -0.069 0.000 1.380 678 W CB -0.178 29.267 29.460 -0.025 0.000 1.063 678 W HN 0.070 nan 8.180 nan 0.000 0.599 679 I N 0.101 120.651 120.570 -0.033 0.000 2.252 679 I HA -0.113 4.059 4.170 0.004 0.000 0.245 679 I C 0.743 176.670 176.117 -0.317 0.000 1.102 679 I CA 0.840 61.991 61.300 -0.248 0.000 1.385 679 I CB -1.689 36.091 38.000 -0.367 0.000 1.064 679 I HN -0.410 nan 8.210 nan 0.000 0.414 680 V N 3.926 123.555 119.914 -0.475 0.000 2.540 680 V HA 0.026 4.148 4.120 0.004 0.000 0.297 680 V C -1.875 174.037 176.094 -0.304 0.000 1.024 680 V CA -0.878 61.116 62.300 -0.510 0.000 1.105 680 V CB -0.151 31.105 31.823 -0.944 0.000 0.938 680 V HN 0.139 nan 8.190 nan 0.000 0.482 681 P HA 0.113 nan 4.420 nan 0.000 0.269 681 P C -1.818 175.343 177.300 -0.232 0.000 1.209 681 P CA -1.066 61.900 63.100 -0.225 0.000 0.776 681 P CB 0.090 31.653 31.700 -0.229 0.000 0.876 682 P HA -0.009 nan 4.420 nan 0.000 0.247 682 P C -0.157 177.024 177.300 -0.198 0.000 1.225 682 P CA 1.077 64.054 63.100 -0.205 0.000 0.768 682 P CB -0.110 31.466 31.700 -0.206 0.000 1.020 683 M N -4.690 114.759 119.600 -0.252 0.000 2.414 683 M HA 0.451 4.934 4.480 0.004 0.000 0.287 683 M C -0.479 175.686 176.300 -0.226 0.000 1.181 683 M CA -0.513 54.652 55.300 -0.226 0.000 0.933 683 M CB 1.776 34.222 32.600 -0.256 0.000 1.732 683 M HN -0.329 nan 8.290 nan 0.000 0.486 684 S N 0.920 116.543 115.700 -0.128 0.000 3.476 684 S HA -0.182 4.290 4.470 0.004 0.000 0.309 684 S C 1.171 175.708 174.600 -0.105 0.000 1.222 684 S CA 1.181 59.335 58.200 -0.077 0.000 0.922 684 S CB -1.892 61.315 63.200 0.011 0.000 1.023 684 S HN 1.315 nan 8.310 nan 0.000 0.591 685 G N 2.175 110.897 108.800 -0.130 0.000 2.703 685 G HA2 -0.400 3.562 3.960 0.004 0.000 0.222 685 G HA3 -0.400 3.562 3.960 0.004 0.000 0.222 685 G C 1.517 176.243 174.900 -0.291 0.000 1.183 685 G CA 2.028 47.062 45.100 -0.111 0.000 0.775 685 G HN 1.374 nan 8.290 nan 0.000 0.615 686 S N 0.849 116.108 115.700 -0.734 0.000 2.474 686 S HA -0.010 4.462 4.470 0.004 0.000 0.235 686 S C 2.141 176.679 174.600 -0.104 0.000 0.997 686 S CA 1.124 58.764 58.200 -0.933 0.000 0.949 686 S CB -0.466 62.109 63.200 -1.041 0.000 0.766 686 S HN 0.813 nan 8.310 nan 0.000 0.517 687 I N 1.080 121.635 120.570 -0.025 0.000 3.806 687 I HA 0.278 4.451 4.170 0.004 0.000 0.321 687 I C 0.129 176.358 176.117 0.187 0.000 1.315 687 I CA -0.271 61.099 61.300 0.116 0.000 1.148 687 I CB -0.772 37.304 38.000 0.127 0.000 1.028 687 I HN 0.252 nan 8.210 nan 0.000 0.415 688 T N -1.742 112.912 114.554 0.167 0.000 2.824 688 T HA 0.431 4.783 4.350 0.004 0.000 0.282 688 T C -1.555 173.309 174.700 0.272 0.000 0.993 688 T CA -1.947 60.262 62.100 0.182 0.000 0.967 688 T CB 2.064 70.986 68.868 0.089 0.000 0.960 688 T HN -0.089 nan 8.240 nan 0.000 0.441 689 P HA -0.178 nan 4.420 nan 0.000 0.218 689 P C 1.725 179.229 177.300 0.339 0.000 1.146 689 P CA 1.313 64.606 63.100 0.322 0.000 0.820 689 P CB -0.273 31.558 31.700 0.219 0.000 0.778 690 V N -3.824 116.241 119.914 0.253 0.000 2.515 690 V HA -0.187 3.935 4.120 0.004 0.000 0.250 690 V C 2.436 178.636 176.094 0.176 0.000 1.058 690 V CA 1.282 63.701 62.300 0.199 0.000 1.064 690 V CB -2.252 29.606 31.823 0.057 0.000 0.675 690 V HN -0.087 nan 8.190 nan 0.000 0.461 691 F N 1.556 121.495 119.950 -0.018 0.000 2.161 691 F HA -0.151 4.378 4.527 0.003 0.000 0.300 691 F C 2.391 178.281 175.800 0.151 0.000 1.089 691 F CA 2.085 60.079 58.000 -0.009 0.000 1.282 691 F CB -0.195 38.683 39.000 -0.202 0.000 1.010 691 F HN 0.266 nan 8.300 nan 0.000 0.485 692 H N -0.863 118.554 119.070 0.577 0.000 2.526 692 H HA 0.124 4.682 4.556 0.003 0.000 0.274 692 H C 0.126 175.703 175.328 0.416 0.000 0.999 692 H CA 0.127 56.465 56.048 0.483 0.000 1.157 692 H CB -0.118 29.893 29.762 0.416 0.000 1.407 692 H HN 0.250 nan 8.280 nan 0.000 0.568 693 Q N 1.854 121.931 119.800 0.462 0.000 2.347 693 Q HA 0.169 4.511 4.340 0.004 0.000 0.262 693 Q C -0.568 175.664 176.000 0.387 0.000 0.980 693 Q CA -0.435 55.592 55.803 0.372 0.000 0.867 693 Q CB 0.847 29.775 28.738 0.316 0.000 1.242 693 Q HN 0.227 nan 8.270 nan 0.000 0.453 694 E N 3.583 123.957 120.200 0.290 0.000 2.398 694 E HA 0.270 4.622 4.350 0.004 0.000 0.263 694 E C -0.446 176.289 176.600 0.225 0.000 1.046 694 E CA 0.314 56.847 56.400 0.222 0.000 0.908 694 E CB 0.768 30.585 29.700 0.194 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.431 695 M N 2.444 122.177 119.600 0.221 0.000 2.550 695 M HA 0.416 4.898 4.480 0.004 0.000 0.292 695 M C -1.025 175.380 176.300 0.175 0.000 1.221 695 M CA -0.757 54.687 55.300 0.240 0.000 0.873 695 M CB 1.707 34.496 32.600 0.315 0.000 1.727 695 M HN 0.232 nan 8.290 nan 0.000 0.459 696 L N 1.896 123.223 121.223 0.174 0.000 2.313 696 L HA 0.490 4.832 4.340 0.004 0.000 0.283 696 L C -0.561 176.326 176.870 0.028 0.000 1.013 696 L CA -0.363 54.568 54.840 0.152 0.000 0.816 696 L CB 1.598 43.811 42.059 0.258 0.000 1.236 696 L HN 0.755 nan 8.230 nan 0.000 0.419 697 N N 3.402 122.132 118.700 0.051 0.000 2.424 697 N HA 0.516 5.258 4.740 0.004 0.000 0.271 697 N C -1.688 173.851 175.510 0.049 0.000 0.985 697 N CA -0.415 52.607 53.050 -0.047 0.000 0.921 697 N CB 1.162 39.661 38.487 0.019 0.000 1.149 697 N HN 0.456 nan 8.380 nan 0.000 0.492 698 Y N 0.111 120.427 120.300 0.028 0.000 2.638 698 Y HA 0.502 5.054 4.550 0.004 0.000 0.335 698 Y C -1.334 174.564 175.900 -0.003 0.000 1.155 698 Y CA -1.387 56.724 58.100 0.019 0.000 1.046 698 Y CB 0.721 39.206 38.460 0.040 0.000 1.303 698 Y HN 0.234 nan 8.280 nan 0.000 0.460 699 R N 1.888 122.521 120.500 0.223 0.000 2.346 699 R HA 0.786 5.128 4.340 0.004 0.000 0.311 699 R C -1.235 175.140 176.300 0.125 0.000 0.983 699 R CA -0.601 55.564 56.100 0.109 0.000 0.880 699 R CB 1.454 31.779 30.300 0.042 0.000 1.100 699 R HN 0.687 nan 8.270 nan 0.000 0.453 700 L N 1.011 122.277 121.223 0.072 0.000 2.309 700 L HA 0.655 4.997 4.340 0.004 0.000 0.261 700 L C -0.004 176.868 176.870 0.003 0.000 1.021 700 L CA -1.020 53.852 54.840 0.053 0.000 0.823 700 L CB 2.435 44.533 42.059 0.065 0.000 1.366 700 L HN 0.695 nan 8.230 nan 0.000 0.423 701 T N -2.000 112.562 114.554 0.014 0.000 2.924 701 T HA 0.620 4.972 4.350 0.004 0.000 0.291 701 T C -2.741 171.988 174.700 0.049 0.000 1.045 701 T CA -2.172 59.924 62.100 -0.006 0.000 1.015 701 T CB 1.710 70.577 68.868 -0.001 0.000 1.103 701 T HN 0.201 nan 8.240 nan 0.000 0.496 702 P HA 0.314 nan 4.420 nan 0.000 0.269 702 P C -0.515 176.677 177.300 -0.179 0.000 1.211 702 P CA -0.128 62.915 63.100 -0.094 0.000 0.781 702 P CB 0.385 32.012 31.700 -0.121 0.000 0.877 703 S N -0.178 115.357 115.700 -0.276 0.000 2.588 703 S HA 0.630 5.102 4.470 0.004 0.000 0.269 703 S C -1.503 172.834 174.600 -0.438 0.000 1.157 703 S CA -0.857 57.159 58.200 -0.307 0.000 0.824 703 S CB 0.651 63.758 63.200 -0.155 0.000 1.126 703 S HN 0.133 nan 8.310 nan 0.000 0.464 704 F N 1.468 121.326 119.950 -0.154 0.000 2.404 704 F HA 0.603 5.132 4.527 0.004 0.000 0.354 704 F C 0.794 176.455 175.800 -0.233 0.000 1.122 704 F CA -0.319 57.578 58.000 -0.171 0.000 1.080 704 F CB 1.402 40.265 39.000 -0.229 0.000 1.131 704 F HN 0.518 nan 8.300 nan 0.000 0.471 705 E N 2.322 122.510 120.200 -0.020 0.000 2.299 705 E HA 0.339 4.691 4.350 0.004 0.000 0.260 705 E C -1.184 175.323 176.600 -0.155 0.000 0.944 705 E CA -0.897 55.408 56.400 -0.158 0.000 0.815 705 E CB 1.782 31.444 29.700 -0.065 0.000 1.252 705 E HN 0.467 nan 8.360 nan 0.000 0.418 706 Y N 0.534 120.846 120.300 0.021 0.000 2.354 706 Y HA 0.247 4.799 4.550 0.004 0.000 0.322 706 Y C 0.770 176.658 175.900 -0.019 0.000 1.253 706 Y CA -0.429 57.671 58.100 -0.000 0.000 1.272 706 Y CB 1.248 39.698 38.460 -0.017 0.000 1.255 706 Y HN 0.231 nan 8.280 nan 0.000 0.500 707 Q N 1.881 121.766 119.800 0.142 0.000 2.377 707 Q HA 0.493 4.835 4.340 0.004 0.000 0.279 707 Q C -3.100 172.860 176.000 -0.066 0.000 1.049 707 Q CA -2.413 53.401 55.803 0.019 0.000 0.825 707 Q CB 2.152 30.886 28.738 -0.006 0.000 1.401 707 Q HN 0.329 nan 8.270 nan 0.000 0.404 708 P HA -0.011 nan 4.420 nan 0.000 0.267 708 P C -0.646 176.436 177.300 -0.364 0.000 1.200 708 P CA 0.057 63.035 63.100 -0.204 0.000 0.772 708 P CB 0.556 32.153 31.700 -0.172 0.000 0.855 709 D N 3.645 123.715 120.400 -0.549 0.000 2.525 709 D HA -0.041 4.602 4.640 0.004 0.000 0.235 709 D C -0.948 174.727 176.300 -1.042 0.000 1.137 709 D CA -0.499 52.887 54.000 -1.023 0.000 0.868 709 D CB 0.658 40.438 40.800 -1.701 0.000 1.180 709 D HN 0.332 nan 8.370 nan 0.000 0.465 710 P HA -0.137 nan 4.420 nan 0.000 0.220 710 P C 1.367 178.120 177.300 -0.912 0.000 1.148 710 P CA 1.073 63.579 63.100 -0.990 0.000 0.803 710 P CB -0.130 30.769 31.700 -1.335 0.000 0.782 711 W N 0.560 121.431 121.300 -0.714 0.000 2.525 711 W HA 0.068 4.730 4.660 0.004 0.000 0.259 711 W C 1.346 177.871 176.519 0.009 0.000 1.253 711 W CA 0.445 57.647 57.345 -0.238 0.000 1.262 711 W CB -2.105 27.401 29.460 0.077 0.000 1.122 711 W HN -0.161 nan 8.180 nan 0.000 0.607 712 N N 0.363 118.942 118.700 -0.202 0.000 2.416 712 N HA -0.061 4.681 4.740 0.004 0.000 0.177 712 N C 1.678 177.169 175.510 -0.032 0.000 1.036 712 N CA 2.211 55.234 53.050 -0.045 0.000 0.901 712 N CB -0.412 37.979 38.487 -0.160 0.000 0.976 712 N HN 0.503 nan 8.380 nan 0.000 0.444 713 T N -3.404 111.088 114.554 -0.105 0.000 2.999 713 T HA 0.037 4.389 4.350 0.004 0.000 0.247 713 T C 0.740 175.432 174.700 -0.014 0.000 1.012 713 T CA -0.182 61.881 62.100 -0.061 0.000 1.048 713 T CB -0.385 68.417 68.868 -0.110 0.000 1.020 713 T HN 0.093 nan 8.240 nan 0.000 0.478 714 H N 1.655 120.652 119.070 -0.122 0.000 3.167 714 H HA 0.277 4.835 4.556 0.004 0.000 0.306 714 H C -0.522 174.775 175.328 -0.052 0.000 0.965 714 H CA 0.090 56.067 56.048 -0.119 0.000 1.408 714 H CB 0.181 29.848 29.762 -0.159 0.000 1.406 714 H HN 0.089 nan 8.280 nan 0.000 0.576 715 V N 7.869 127.378 119.914 -0.674 0.000 2.339 715 V HA 0.007 4.129 4.120 0.004 0.000 0.261 715 V C -0.190 175.485 176.094 -0.698 0.000 1.058 715 V CA -0.357 61.686 62.300 -0.428 0.000 0.897 715 V CB -0.722 30.952 31.823 -0.248 0.000 1.052 715 V HN 0.744 nan 8.190 nan 0.000 0.480 716 W N 5.039 126.155 121.300 -0.307 0.000 2.209 716 W HA 0.163 4.825 4.660 0.004 0.000 0.344 716 W C 1.322 177.813 176.519 -0.048 0.000 1.285 716 W CA -0.022 57.289 57.345 -0.057 0.000 1.267 716 W CB 0.530 30.055 29.460 0.108 0.000 1.167 716 W HN 0.446 nan 8.180 nan 0.000 0.574 717 K N 2.234 122.794 120.400 0.266 0.000 2.402 717 K HA 0.330 4.653 4.320 0.004 0.000 0.204 717 K C 0.688 177.393 176.600 0.175 0.000 1.056 717 K CA 0.378 56.753 56.287 0.147 0.000 1.069 717 K CB 0.777 33.315 32.500 0.064 0.000 0.888 717 K HN 0.738 nan 8.250 nan 0.000 0.546 718 G N 0.000 108.968 108.800 0.280 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.209 45.100 0.181 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925