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 3n62_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW 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 0.000 176.525 176.300 0.375 0.000 0.893 299 R CA 0.000 56.258 56.100 0.263 0.000 0.921 299 R CB 0.000 30.447 30.300 0.245 0.000 0.687 300 F N 3.129 123.141 119.950 0.103 0.000 2.467 300 F HA 0.430 5.456 4.527 0.832 0.000 0.362 300 F C 0.683 176.534 175.800 0.086 0.000 1.090 300 F CA 0.082 58.147 58.000 0.108 0.000 1.202 300 F CB 0.400 39.431 39.000 0.050 0.000 1.113 300 F HN -0.084 nan 8.300 nan 0.000 0.541 301 L N 4.339 125.658 121.223 0.161 0.000 2.346 301 L HA 0.487 5.326 4.340 0.831 0.000 0.276 301 L C -0.437 176.477 176.870 0.073 0.000 1.006 301 L CA -0.972 53.895 54.840 0.045 0.000 0.817 301 L CB 2.158 44.119 42.059 -0.164 0.000 1.272 301 L HN 0.484 nan 8.230 nan 0.000 0.421 302 K N 2.075 122.505 120.400 0.051 0.000 2.164 302 K HA 0.636 5.454 4.320 0.831 0.000 0.258 302 K C -0.976 175.627 176.600 0.004 0.000 0.951 302 K CA -0.636 55.668 56.287 0.029 0.000 0.844 302 K CB 2.435 34.944 32.500 0.015 0.000 1.099 302 K HN 0.391 nan 8.250 nan 0.000 0.435 303 V N -0.523 119.366 119.914 -0.042 0.000 2.604 303 V HA 0.573 5.192 4.120 0.831 0.000 0.305 303 V C -0.748 175.262 176.094 -0.141 0.000 1.043 303 V CA -0.925 61.342 62.300 -0.056 0.000 0.888 303 V CB 1.549 33.351 31.823 -0.035 0.000 0.995 303 V HN 0.735 nan 8.190 nan 0.000 0.429 304 K N 3.338 123.644 120.400 -0.157 0.000 2.207 304 K HA 0.447 5.266 4.320 0.831 0.000 0.255 304 K C -0.648 175.775 176.600 -0.296 0.000 0.941 304 K CA -0.686 55.401 56.287 -0.334 0.000 0.825 304 K CB 1.683 33.803 32.500 -0.633 0.000 1.119 304 K HN 0.902 nan 8.250 nan 0.000 0.430 305 N N 3.794 122.335 118.700 -0.264 0.000 2.422 305 N HA 0.087 5.326 4.740 0.831 0.000 0.266 305 N C -0.308 175.095 175.510 -0.179 0.000 1.007 305 N CA -0.277 52.714 53.050 -0.099 0.000 0.941 305 N CB 0.507 38.983 38.487 -0.018 0.000 1.115 305 N HN 0.689 nan 8.380 nan 0.000 0.492 306 W N 1.838 123.220 121.300 0.137 0.000 2.905 306 W HA 0.162 5.321 4.660 0.831 0.000 0.251 306 W C 1.800 178.347 176.519 0.047 0.000 1.305 306 W CA -0.236 57.179 57.345 0.117 0.000 1.465 306 W CB 0.569 30.137 29.460 0.181 0.000 1.122 306 W HN 0.548 nan 8.180 nan 0.000 0.659 307 E N -0.720 119.574 120.200 0.156 0.000 2.102 307 E HA -0.061 4.787 4.350 0.831 0.000 0.190 307 E C 1.962 178.568 176.600 0.009 0.000 0.971 307 E CA 1.784 58.183 56.400 -0.002 0.000 0.821 307 E CB -0.429 29.230 29.700 -0.068 0.000 0.777 307 E HN 0.279 nan 8.360 nan 0.000 0.460 308 T N -2.168 112.389 114.554 0.004 0.000 3.054 308 T HA 0.094 4.943 4.350 0.831 0.000 0.255 308 T C 0.330 174.995 174.700 -0.058 0.000 1.035 308 T CA 0.164 62.252 62.100 -0.021 0.000 0.941 308 T CB 0.333 69.192 68.868 -0.014 0.000 1.026 308 T HN -0.180 nan 8.240 nan 0.000 0.533 309 D N 0.249 120.589 120.400 -0.099 0.000 3.028 309 D HA -0.144 4.994 4.640 0.831 0.000 0.211 309 D C 0.137 176.332 176.300 -0.176 0.000 1.136 309 D CA 0.717 54.615 54.000 -0.170 0.000 0.987 309 D CB -1.879 38.852 40.800 -0.116 0.000 1.128 309 D HN 0.465 nan 8.370 nan 0.000 0.406 310 V N 0.944 120.777 119.914 -0.135 0.000 2.557 310 V HA 0.032 4.651 4.120 0.831 0.000 0.301 310 V C 0.917 176.906 176.094 -0.174 0.000 1.026 310 V CA 0.257 62.480 62.300 -0.129 0.000 1.137 310 V CB 1.269 33.032 31.823 -0.100 0.000 0.917 310 V HN -0.038 nan 8.190 nan 0.000 0.484 311 V N 7.179 126.998 119.914 -0.159 0.000 2.459 311 V HA 0.533 5.152 4.120 0.831 0.000 0.295 311 V C -0.090 175.905 176.094 -0.164 0.000 1.029 311 V CA -0.525 61.674 62.300 -0.169 0.000 0.874 311 V CB 1.670 33.410 31.823 -0.138 0.000 0.985 311 V HN 0.627 nan 8.190 nan 0.000 0.438 312 L N 3.320 124.407 121.223 -0.226 0.000 2.354 312 L HA 0.666 5.504 4.340 0.831 0.000 0.269 312 L C -0.094 176.704 176.870 -0.122 0.000 1.005 312 L CA -0.454 54.220 54.840 -0.277 0.000 0.819 312 L CB 2.579 44.195 42.059 -0.739 0.000 1.311 312 L HN 0.549 nan 8.230 nan 0.000 0.423 313 T N 0.008 114.590 114.554 0.047 0.000 2.758 313 T HA 0.202 5.051 4.350 0.831 0.000 0.285 313 T C -0.718 174.132 174.700 0.250 0.000 0.981 313 T CA -0.465 61.720 62.100 0.141 0.000 0.965 313 T CB 1.268 70.227 68.868 0.151 0.000 0.927 313 T HN 0.426 nan 8.240 nan 0.000 0.448 314 D N 2.462 123.003 120.400 0.234 0.000 2.274 314 D HA 0.196 5.335 4.640 0.831 0.000 0.239 314 D C 0.846 177.126 176.300 -0.034 0.000 1.104 314 D CA -0.337 53.766 54.000 0.171 0.000 0.840 314 D CB 1.507 42.460 40.800 0.256 0.000 1.100 314 D HN 0.633 nan 8.370 nan 0.000 0.477 315 T N 1.012 115.435 114.554 -0.218 0.000 2.985 315 T HA -0.015 4.834 4.350 0.831 0.000 0.254 315 T C 1.745 176.208 174.700 -0.395 0.000 1.021 315 T CA -0.258 61.581 62.100 -0.433 0.000 0.957 315 T CB 0.125 68.633 68.868 -0.599 0.000 1.047 315 T HN 0.253 nan 8.240 nan 0.000 0.511 316 L N 2.851 123.918 121.223 -0.261 0.000 2.217 316 L HA 0.018 4.857 4.340 0.831 0.000 0.211 316 L C 2.542 179.197 176.870 -0.358 0.000 1.107 316 L CA 1.680 56.383 54.840 -0.227 0.000 0.783 316 L CB -0.827 41.171 42.059 -0.103 0.000 0.919 316 L HN 0.565 nan 8.230 nan 0.000 0.442 317 H N -0.942 117.733 119.070 -0.658 0.000 2.518 317 H HA -0.142 4.913 4.556 0.831 0.000 0.289 317 H C 1.855 176.869 175.328 -0.524 0.000 1.051 317 H CA 1.444 56.798 56.048 -1.156 0.000 1.280 317 H CB -0.647 28.372 29.762 -1.239 0.000 1.380 317 H HN 0.440 nan 8.280 nan 0.000 0.566 318 L N 0.498 121.138 121.223 -0.972 0.000 2.275 318 L HA -0.090 4.749 4.340 0.831 0.000 0.215 318 L C 1.878 178.568 176.870 -0.300 0.000 1.119 318 L CA 1.167 55.648 54.840 -0.598 0.000 0.790 318 L CB -0.190 41.552 42.059 -0.528 0.000 0.919 318 L HN 0.183 nan 8.230 nan 0.000 0.443 319 K N -0.075 120.173 120.400 -0.252 0.000 2.437 319 K HA 0.061 4.880 4.320 0.831 0.000 0.198 319 K C 0.873 177.439 176.600 -0.058 0.000 1.024 319 K CA -0.154 56.059 56.287 -0.123 0.000 1.148 319 K CB 0.239 32.684 32.500 -0.093 0.000 0.860 319 K HN 0.217 nan 8.250 nan 0.000 0.515 320 S N -0.613 115.041 115.700 -0.076 0.000 2.585 320 S HA 0.080 5.048 4.470 0.831 0.000 0.273 320 S C 0.834 175.450 174.600 0.026 0.000 1.339 320 S CA -0.124 58.097 58.200 0.034 0.000 1.028 320 S CB 1.654 64.896 63.200 0.071 0.000 0.906 320 S HN 0.100 nan 8.310 nan 0.000 0.528 321 T N 2.066 116.651 114.554 0.053 0.000 3.388 321 T HA 0.313 5.162 4.350 0.831 0.000 0.254 321 T C 0.469 175.193 174.700 0.041 0.000 1.002 321 T CA -0.225 61.897 62.100 0.037 0.000 1.164 321 T CB -0.682 68.206 68.868 0.033 0.000 1.184 321 T HN 0.599 nan 8.240 nan 0.000 0.399 322 L N 2.374 123.625 121.223 0.047 0.000 2.479 322 L HA 0.329 5.167 4.340 0.831 0.000 0.270 322 L C 0.405 177.303 176.870 0.048 0.000 1.236 322 L CA -0.026 54.839 54.840 0.042 0.000 0.823 322 L CB 0.120 42.201 42.059 0.037 0.000 1.098 322 L HN 0.360 nan 8.230 nan 0.000 0.500 323 E N -0.663 119.561 120.200 0.040 0.000 2.283 323 E HA 0.117 4.966 4.350 0.831 0.000 0.271 323 E C 0.528 177.152 176.600 0.040 0.000 1.031 323 E CA 0.034 56.458 56.400 0.040 0.000 0.868 323 E CB 1.345 31.065 29.700 0.033 0.000 1.094 323 E HN 0.708 nan 8.360 nan 0.000 0.401 324 T N -0.975 113.604 114.554 0.043 0.000 3.054 324 T HA 0.188 5.037 4.350 0.831 0.000 0.259 324 T C 1.433 176.149 174.700 0.027 0.000 1.092 324 T CA 0.422 62.545 62.100 0.038 0.000 1.121 324 T CB 0.164 69.061 68.868 0.050 0.000 0.912 324 T HN 0.761 nan 8.240 nan 0.000 0.489 325 G N 0.530 109.347 108.800 0.028 0.000 2.284 325 G HA2 -0.265 4.193 3.960 0.831 0.000 0.230 325 G HA3 -0.265 4.193 3.960 0.831 0.000 0.230 325 G C 0.382 175.299 174.900 0.028 0.000 1.021 325 G CA -0.172 44.942 45.100 0.025 0.000 0.619 325 G HN 0.765 nan 8.290 nan 0.000 0.510 326 C N 1.901 121.219 119.300 0.030 0.000 2.595 326 C HA 0.777 5.736 4.460 0.831 0.000 0.384 326 C C 1.172 176.183 174.990 0.034 0.000 1.289 326 C CA 0.625 59.661 59.018 0.031 0.000 2.372 326 C CB 0.747 28.503 27.740 0.026 0.000 2.593 326 C HN 1.031 nan 8.230 nan 0.000 0.639 327 T N -1.411 113.165 114.554 0.038 0.000 2.831 327 T HA 0.402 5.250 4.350 0.831 0.000 0.287 327 T C 0.347 175.054 174.700 0.012 0.000 1.070 327 T CA -0.519 61.605 62.100 0.041 0.000 1.010 327 T CB 1.005 69.922 68.868 0.082 0.000 1.264 327 T HN 0.535 nan 8.240 nan 0.000 0.532 328 E N -0.321 119.861 120.200 -0.030 0.000 2.333 328 E HA -0.049 4.800 4.350 0.831 0.000 0.198 328 E C 1.591 178.064 176.600 -0.211 0.000 1.007 328 E CA 1.144 57.465 56.400 -0.133 0.000 0.845 328 E CB -0.232 29.345 29.700 -0.205 0.000 0.766 328 E HN 0.581 nan 8.360 nan 0.000 0.507 329 H N -1.006 118.067 119.070 0.004 0.000 2.553 329 H HA 0.321 5.376 4.556 0.831 0.000 0.276 329 H C 0.159 175.488 175.328 0.001 0.000 0.979 329 H CA 0.558 56.608 56.048 0.002 0.000 1.268 329 H CB 0.942 30.706 29.762 0.004 0.000 1.450 329 H HN 0.081 nan 8.280 nan 0.000 0.527 330 I N 0.470 121.102 120.570 0.104 0.000 2.586 330 I HA 0.088 4.757 4.170 0.831 0.000 0.288 330 I C -0.712 175.427 176.117 0.037 0.000 1.147 330 I CA -0.595 60.743 61.300 0.063 0.000 1.047 330 I CB 2.787 40.824 38.000 0.061 0.000 1.244 330 I HN -0.009 nan 8.210 nan 0.000 0.429 331 C N 7.177 126.490 119.300 0.022 0.000 2.347 331 C HA 0.490 5.449 4.460 0.831 0.000 0.353 331 C C 1.021 176.023 174.990 0.019 0.000 1.273 331 C CA -0.342 58.685 59.018 0.015 0.000 1.861 331 C CB 0.011 27.751 27.740 -0.000 0.000 2.420 331 C HN 0.876 nan 8.230 nan 0.000 0.542 332 M N 5.005 124.620 119.600 0.024 0.000 2.655 332 M HA 0.183 5.162 4.480 0.831 0.000 0.311 332 M C 1.850 178.171 176.300 0.036 0.000 1.229 332 M CA 0.090 55.407 55.300 0.028 0.000 0.972 332 M CB 0.082 32.697 32.600 0.026 0.000 1.366 332 M HN 1.033 nan 8.290 nan 0.000 0.500 333 G N 1.075 109.896 108.800 0.036 0.000 2.485 333 G HA2 -0.224 4.235 3.960 0.831 0.000 0.221 333 G HA3 -0.224 4.235 3.960 0.831 0.000 0.221 333 G C 1.396 176.349 174.900 0.089 0.000 1.115 333 G CA 1.493 46.626 45.100 0.054 0.000 0.751 333 G HN 0.582 nan 8.290 nan 0.000 0.567 334 S N -0.316 115.431 115.700 0.079 0.000 2.572 334 S HA 0.380 5.349 4.470 0.831 0.000 0.228 334 S C 0.499 175.158 174.600 0.098 0.000 0.963 334 S CA -0.667 57.597 58.200 0.106 0.000 0.939 334 S CB 0.098 63.347 63.200 0.081 0.000 0.804 334 S HN 0.010 nan 8.310 nan 0.000 0.480 335 I N 2.331 122.947 120.570 0.076 0.000 2.371 335 I HA 0.277 4.946 4.170 0.831 0.000 0.290 335 I C 1.425 177.589 176.117 0.079 0.000 1.028 335 I CA -0.291 61.045 61.300 0.060 0.000 1.345 335 I CB 0.467 38.486 38.000 0.031 0.000 1.407 335 I HN 0.307 nan 8.210 nan 0.000 0.501 336 M N 5.958 125.611 119.600 0.089 0.000 2.117 336 M HA -0.031 4.947 4.480 0.831 0.000 0.262 336 M C 0.262 176.560 176.300 -0.004 0.000 1.065 336 M CA 1.892 57.264 55.300 0.122 0.000 1.114 336 M CB 0.251 32.928 32.600 0.128 0.000 1.361 336 M HN 0.438 nan 8.290 nan 0.000 0.408 337 L N 1.796 122.979 121.223 -0.067 0.000 2.445 337 L HA 0.394 5.232 4.340 0.831 0.000 0.252 337 L C -2.032 174.802 176.870 -0.060 0.000 1.105 337 L CA -1.712 53.049 54.840 -0.131 0.000 0.943 337 L CB 0.052 41.958 42.059 -0.256 0.000 1.277 337 L HN 0.155 nan 8.230 nan 0.000 0.465 351 K N 0.355 120.783 120.400 0.047 0.000 2.074 351 K HA -0.184 4.635 4.320 0.831 0.000 0.209 351 K C 1.220 177.864 176.600 0.074 0.000 1.048 351 K CA 2.259 58.580 56.287 0.057 0.000 0.926 351 K CB -0.295 32.225 32.500 0.034 0.000 0.713 351 K HN 0.513 nan 8.250 nan 0.000 0.444 352 D N 0.747 121.182 120.400 0.058 0.000 2.117 352 D HA -0.162 4.977 4.640 0.831 0.000 0.197 352 D C 1.941 178.288 176.300 0.078 0.000 0.987 352 D CA 1.340 55.378 54.000 0.063 0.000 0.829 352 D CB -0.146 40.681 40.800 0.044 0.000 0.961 352 D HN 0.279 nan 8.370 nan 0.000 0.460 353 Q N -0.475 119.364 119.800 0.066 0.000 2.187 353 Q HA 0.061 4.900 4.340 0.831 0.000 0.199 353 Q C 1.912 177.957 176.000 0.075 0.000 0.957 353 Q CA 0.260 56.099 55.803 0.060 0.000 0.857 353 Q CB -0.013 28.752 28.738 0.045 0.000 0.929 353 Q HN 0.161 nan 8.270 nan 0.000 0.453 354 L N -0.289 120.994 121.223 0.100 0.000 2.027 354 L HA -0.061 4.778 4.340 0.831 0.000 0.206 354 L C 1.897 178.850 176.870 0.140 0.000 1.074 354 L CA 1.541 56.458 54.840 0.127 0.000 0.745 354 L CB -0.527 41.626 42.059 0.156 0.000 0.898 354 L HN 0.175 nan 8.230 nan 0.000 0.433 355 F N 1.100 121.058 119.950 0.014 0.000 2.134 355 F HA -0.077 4.949 4.527 0.831 0.000 0.299 355 F C -0.599 175.199 175.800 -0.003 0.000 1.097 355 F CA 1.176 59.161 58.000 -0.024 0.000 1.264 355 F CB -1.590 37.385 39.000 -0.042 0.000 1.001 355 F HN 0.169 nan 8.300 nan 0.000 0.479 356 P HA -0.166 nan 4.420 nan 0.000 0.216 356 P C 2.102 179.312 177.300 -0.150 0.000 1.150 356 P CA 1.647 64.652 63.100 -0.159 0.000 0.837 356 P CB -0.120 31.566 31.700 -0.022 0.000 0.786 357 L N -1.018 120.168 121.223 -0.061 0.000 2.027 357 L HA -0.155 4.683 4.340 0.831 0.000 0.206 357 L C 2.548 179.430 176.870 0.019 0.000 1.074 357 L CA 1.619 56.461 54.840 0.003 0.000 0.745 357 L CB -1.257 40.828 42.059 0.043 0.000 0.898 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.241 123.032 122.820 -0.047 0.000 1.883 358 A HA -0.286 4.533 4.320 0.831 0.000 0.217 358 A C 2.381 179.883 177.584 -0.138 0.000 1.186 358 A CA 2.192 54.194 52.037 -0.058 0.000 0.624 358 A CB -0.536 18.266 19.000 -0.330 0.000 0.822 358 A HN 0.345 nan 8.150 nan 0.000 0.444 359 K N -0.301 119.811 120.400 -0.481 0.000 2.032 359 K HA -0.235 4.583 4.320 0.831 0.000 0.209 359 K C 2.125 178.662 176.600 -0.105 0.000 1.048 359 K CA 1.821 57.861 56.287 -0.413 0.000 0.927 359 K CB -0.242 31.862 32.500 -0.660 0.000 0.712 359 K HN 0.606 nan 8.250 nan 0.000 0.441 360 E N -0.406 119.759 120.200 -0.058 0.000 2.085 360 E HA -0.236 4.613 4.350 0.831 0.000 0.194 360 E C 1.900 178.569 176.600 0.115 0.000 0.994 360 E CA 1.481 57.904 56.400 0.039 0.000 0.801 360 E CB -0.203 29.522 29.700 0.042 0.000 0.743 360 E HN 0.406 nan 8.360 nan 0.000 0.453 361 F N 1.123 121.087 119.950 0.023 0.000 2.113 361 F HA -0.109 4.917 4.527 0.832 0.000 0.297 361 F C 1.979 177.838 175.800 0.099 0.000 1.103 361 F CA 1.227 59.274 58.000 0.078 0.000 1.248 361 F CB -0.243 38.818 39.000 0.101 0.000 0.999 361 F HN -0.028 nan 8.300 nan 0.000 0.475 362 L N -0.040 121.171 121.223 -0.020 0.000 2.141 362 L HA -0.188 4.651 4.340 0.831 0.000 0.209 362 L C 2.067 178.950 176.870 0.021 0.000 1.094 362 L CA 1.167 55.994 54.840 -0.021 0.000 0.763 362 L CB -0.852 41.306 42.059 0.164 0.000 0.908 362 L HN 0.092 nan 8.230 nan 0.000 0.437 363 D N 0.111 120.548 120.400 0.061 0.000 2.097 363 D HA -0.216 4.923 4.640 0.831 0.000 0.195 363 D C 2.290 178.626 176.300 0.060 0.000 0.989 363 D CA 1.504 55.590 54.000 0.144 0.000 0.827 363 D CB -0.192 40.787 40.800 0.300 0.000 0.966 363 D HN 0.530 nan 8.370 nan 0.000 0.456 364 Q N -0.523 119.244 119.800 -0.056 0.000 2.119 364 Q HA -0.215 4.624 4.340 0.831 0.000 0.201 364 Q C 2.213 178.008 176.000 -0.342 0.000 0.972 364 Q CA 1.063 56.794 55.803 -0.121 0.000 0.847 364 Q CB -0.769 27.944 28.738 -0.043 0.000 0.903 364 Q HN 0.373 nan 8.270 nan 0.000 0.433 365 Y N 0.786 120.623 120.300 -0.772 0.000 2.097 365 Y HA -0.294 4.755 4.550 0.832 0.000 0.282 365 Y C 1.740 177.169 175.900 -0.785 0.000 1.152 365 Y CA 1.732 59.114 58.100 -1.196 0.000 1.136 365 Y CB -0.529 37.141 38.460 -1.317 0.000 0.975 365 Y HN 0.079 nan 8.280 nan 0.000 0.498 366 Y N -0.704 119.226 120.300 -0.618 0.000 2.224 366 Y HA -0.218 4.830 4.550 0.831 0.000 0.289 366 Y C 3.097 178.765 175.900 -0.386 0.000 1.146 366 Y CA 1.788 59.527 58.100 -0.602 0.000 1.182 366 Y CB -0.835 37.145 38.460 -0.801 0.000 0.983 366 Y HN 0.213 nan 8.280 nan 0.000 0.524 367 S N -0.455 115.193 115.700 -0.087 0.000 2.370 367 S HA -0.227 4.742 4.470 0.831 0.000 0.226 367 S C 2.360 176.855 174.600 -0.175 0.000 1.033 367 S CA 1.682 59.851 58.200 -0.052 0.000 1.011 367 S CB -0.656 62.493 63.200 -0.085 0.000 0.852 367 S HN 0.622 nan 8.310 nan 0.000 0.457 368 S N 1.818 117.339 115.700 -0.299 0.000 2.399 368 S HA -0.054 4.914 4.470 0.831 0.000 0.231 368 S C 1.635 176.074 174.600 -0.269 0.000 1.022 368 S CA 1.084 59.142 58.200 -0.235 0.000 0.983 368 S CB -0.931 62.150 63.200 -0.199 0.000 0.803 368 S HN 0.814 nan 8.310 nan 0.000 0.480 369 I N -2.240 118.061 120.570 -0.448 0.000 3.855 369 I HA 0.415 5.084 4.170 0.831 0.000 0.327 369 I C -0.075 175.925 176.117 -0.194 0.000 1.359 369 I CA -0.624 60.467 61.300 -0.349 0.000 1.142 369 I CB -0.566 37.121 38.000 -0.522 0.000 1.041 369 I HN 0.001 nan 8.210 nan 0.000 0.403 370 K N 1.769 122.087 120.400 -0.136 0.000 3.077 370 K HA -0.180 4.638 4.320 0.831 0.000 0.264 370 K C 0.281 176.880 176.600 -0.002 0.000 1.008 370 K CA 0.626 56.883 56.287 -0.051 0.000 0.740 370 K CB -1.407 31.069 32.500 -0.040 0.000 1.273 370 K HN 0.605 nan 8.250 nan 0.000 0.477 371 R N 0.198 120.711 120.500 0.022 0.000 2.642 371 R HA 0.153 4.992 4.340 0.831 0.000 0.435 371 R C -0.327 176.065 176.300 0.152 0.000 1.046 371 R CA -0.420 55.740 56.100 0.100 0.000 1.103 371 R CB 0.325 30.713 30.300 0.146 0.000 1.425 371 R HN 0.139 nan 8.270 nan 0.000 0.586 372 F N 0.594 120.542 119.950 -0.003 0.000 2.484 372 F HA 0.237 5.262 4.527 0.831 0.000 0.360 372 F C 1.439 177.334 175.800 0.159 0.000 1.101 372 F CA 1.629 59.647 58.000 0.030 0.000 1.251 372 F CB 0.937 39.925 39.000 -0.022 0.000 1.132 372 F HN 0.415 nan 8.300 nan 0.000 0.570 373 G N 3.097 111.812 108.800 -0.141 0.000 2.189 373 G HA2 -0.304 4.155 3.960 0.831 0.000 0.267 373 G HA3 -0.304 4.155 3.960 0.831 0.000 0.267 373 G C 0.243 175.089 174.900 -0.090 0.000 0.975 373 G CA 0.401 45.397 45.100 -0.173 0.000 0.644 373 G HN 1.153 nan 8.290 nan 0.000 0.537 374 S N -0.754 114.931 115.700 -0.025 0.000 2.614 374 S HA 0.528 5.497 4.470 0.831 0.000 0.265 374 S C 1.347 175.892 174.600 -0.091 0.000 1.303 374 S CA 0.513 58.697 58.200 -0.027 0.000 1.000 374 S CB 1.841 65.058 63.200 0.029 0.000 0.935 374 S HN 0.477 nan 8.310 nan 0.000 0.551 375 K N 0.795 121.155 120.400 -0.065 0.000 2.057 375 K HA -0.104 4.715 4.320 0.831 0.000 0.207 375 K C 2.215 178.759 176.600 -0.093 0.000 1.049 375 K CA 1.312 57.550 56.287 -0.082 0.000 0.931 375 K CB -0.882 31.589 32.500 -0.048 0.000 0.714 375 K HN 0.774 nan 8.250 nan 0.000 0.440 376 A N 0.459 123.249 122.820 -0.049 0.000 1.933 376 A HA -0.232 4.587 4.320 0.831 0.000 0.218 376 A C 2.025 179.476 177.584 -0.223 0.000 1.175 376 A CA 1.759 53.783 52.037 -0.023 0.000 0.628 376 A CB -0.906 18.162 19.000 0.114 0.000 0.814 376 A HN 0.631 nan 8.150 nan 0.000 0.444 377 H N -1.307 117.398 119.070 -0.609 0.000 2.293 377 H HA -0.128 4.927 4.556 0.831 0.000 0.300 377 H C 2.018 176.979 175.328 -0.611 0.000 1.082 377 H CA 1.575 56.936 56.048 -1.145 0.000 1.308 377 H CB -0.063 29.161 29.762 -0.897 0.000 1.375 377 H HN 0.326 nan 8.280 nan 0.000 0.495 378 M N 0.929 120.257 119.600 -0.452 0.000 2.117 378 M HA -0.144 4.834 4.480 0.831 0.000 0.262 378 M C 1.712 177.880 176.300 -0.219 0.000 1.065 378 M CA 1.123 56.195 55.300 -0.380 0.000 1.114 378 M CB -0.856 31.573 32.600 -0.286 0.000 1.361 378 M HN 0.323 nan 8.290 nan 0.000 0.408 379 D N -0.208 120.095 120.400 -0.162 0.000 2.117 379 D HA -0.165 4.974 4.640 0.831 0.000 0.197 379 D C 2.137 178.401 176.300 -0.060 0.000 0.987 379 D CA 1.154 55.101 54.000 -0.089 0.000 0.829 379 D CB -0.253 40.515 40.800 -0.053 0.000 0.961 379 D HN 0.173 nan 8.370 nan 0.000 0.460 380 R N 0.321 120.779 120.500 -0.071 0.000 2.090 380 R HA -0.026 4.813 4.340 0.831 0.000 0.228 380 R C 2.013 178.325 176.300 0.020 0.000 1.110 380 R CA 0.674 56.782 56.100 0.013 0.000 0.973 380 R CB -0.842 29.518 30.300 0.100 0.000 0.869 380 R HN 0.087 nan 8.270 nan 0.000 0.440 381 L N 0.986 122.192 121.223 -0.028 0.000 2.017 381 L HA -0.085 4.754 4.340 0.831 0.000 0.208 381 L C 2.216 179.129 176.870 0.071 0.000 1.073 381 L CA 2.244 57.120 54.840 0.059 0.000 0.745 381 L CB -0.915 41.128 42.059 -0.026 0.000 0.894 381 L HN 0.342 nan 8.230 nan 0.000 0.432 382 E N 0.014 120.195 120.200 -0.031 0.000 2.033 382 E HA -0.318 4.531 4.350 0.831 0.000 0.199 382 E C 2.154 178.715 176.600 -0.064 0.000 1.011 382 E CA 2.150 58.508 56.400 -0.072 0.000 0.815 382 E CB -0.407 29.246 29.700 -0.078 0.000 0.755 382 E HN 0.542 nan 8.360 nan 0.000 0.451 383 E N -0.589 119.595 120.200 -0.027 0.000 2.058 383 E HA -0.194 4.655 4.350 0.831 0.000 0.194 383 E C 2.075 178.674 176.600 -0.002 0.000 0.997 383 E CA 1.740 58.136 56.400 -0.006 0.000 0.801 383 E CB -0.033 29.682 29.700 0.025 0.000 0.746 383 E HN 0.263 nan 8.360 nan 0.000 0.450 384 V N 1.993 121.912 119.914 0.008 0.000 2.379 384 V HA -0.250 4.369 4.120 0.831 0.000 0.245 384 V C 2.473 178.534 176.094 -0.055 0.000 1.044 384 V CA 1.808 64.089 62.300 -0.033 0.000 1.036 384 V CB -0.816 30.917 31.823 -0.149 0.000 0.664 384 V HN 0.437 nan 8.190 nan 0.000 0.453 385 N N 0.787 119.415 118.700 -0.121 0.000 2.037 385 N HA -0.261 4.978 4.740 0.831 0.000 0.196 385 N C 1.890 177.243 175.510 -0.263 0.000 1.034 385 N CA 1.962 54.719 53.050 -0.487 0.000 0.861 385 N CB -0.127 37.883 38.487 -0.795 0.000 1.039 385 N HN 0.481 nan 8.380 nan 0.000 0.427 386 K N 0.512 120.814 120.400 -0.162 0.000 2.097 386 K HA -0.152 4.666 4.320 0.831 0.000 0.206 386 K C 1.976 178.546 176.600 -0.049 0.000 1.049 386 K CA 1.036 57.263 56.287 -0.099 0.000 0.933 386 K CB -0.130 32.330 32.500 -0.067 0.000 0.717 386 K HN 0.411 nan 8.250 nan 0.000 0.442 387 E N 0.973 121.164 120.200 -0.015 0.000 2.072 387 E HA -0.113 4.736 4.350 0.831 0.000 0.190 387 E C 1.988 178.620 176.600 0.054 0.000 0.982 387 E CA 0.564 56.988 56.400 0.040 0.000 0.803 387 E CB 0.086 29.845 29.700 0.099 0.000 0.755 387 E HN 0.205 nan 8.360 nan 0.000 0.453 388 I N 1.211 121.808 120.570 0.046 0.000 2.142 388 I HA -0.232 4.437 4.170 0.831 0.000 0.240 388 I C 2.447 178.573 176.117 0.015 0.000 1.078 388 I CA 0.941 62.280 61.300 0.065 0.000 1.343 388 I CB -0.252 37.797 38.000 0.081 0.000 1.046 388 I HN 0.092 nan 8.210 nan 0.000 0.405 389 E N 0.261 120.438 120.200 -0.038 0.000 2.171 389 E HA -0.236 4.612 4.350 0.831 0.000 0.197 389 E C 2.271 178.858 176.600 -0.021 0.000 0.997 389 E CA 1.730 58.103 56.400 -0.044 0.000 0.810 389 E CB -0.125 29.526 29.700 -0.083 0.000 0.738 389 E HN 0.418 nan 8.360 nan 0.000 0.467 390 S N -0.702 114.991 115.700 -0.011 0.000 2.468 390 S HA -0.040 4.929 4.470 0.831 0.000 0.226 390 S C 1.938 176.543 174.600 0.008 0.000 1.051 390 S CA 1.288 59.486 58.200 -0.004 0.000 0.943 390 S CB 0.096 63.293 63.200 -0.005 0.000 0.810 390 S HN 0.321 nan 8.310 nan 0.000 0.509 391 T N -1.300 113.267 114.554 0.021 0.000 3.001 391 T HA 0.226 5.075 4.350 0.831 0.000 0.251 391 T C 1.130 175.847 174.700 0.028 0.000 1.040 391 T CA 1.176 63.291 62.100 0.025 0.000 0.985 391 T CB -0.107 68.782 68.868 0.034 0.000 1.011 391 T HN 1.225 nan 8.240 nan 0.000 0.509 392 S N -0.965 114.757 115.700 0.037 0.000 3.084 392 S HA -0.197 4.771 4.470 0.831 0.000 0.277 392 S C 0.253 174.892 174.600 0.065 0.000 1.295 392 S CA 1.445 59.671 58.200 0.043 0.000 1.170 392 S CB -2.681 60.535 63.200 0.026 0.000 1.412 392 S HN 1.094 nan 8.310 nan 0.000 0.669 393 T N -0.258 114.348 114.554 0.085 0.000 2.645 393 T HA 0.713 5.562 4.350 0.831 0.000 0.300 393 T C -1.594 173.242 174.700 0.226 0.000 1.210 393 T CA -0.043 62.126 62.100 0.115 0.000 1.034 393 T CB 1.362 70.231 68.868 0.002 0.000 1.537 393 T HN 1.422 nan 8.240 nan 0.000 0.492 394 Y N -0.565 119.741 120.300 0.011 0.000 2.670 394 Y HA 0.808 5.857 4.550 0.833 0.000 0.334 394 Y C -1.487 174.426 175.900 0.022 0.000 1.185 394 Y CA -1.245 56.872 58.100 0.029 0.000 1.053 394 Y CB 1.045 39.543 38.460 0.063 0.000 1.298 394 Y HN 0.350 nan 8.280 nan 0.000 0.459 395 Q N 2.370 122.189 119.800 0.031 0.000 2.312 395 Q HA 0.471 5.310 4.340 0.831 0.000 0.263 395 Q C -0.948 175.077 176.000 0.041 0.000 0.995 395 Q CA -0.784 54.990 55.803 -0.049 0.000 0.853 395 Q CB 2.747 31.497 28.738 0.021 0.000 1.300 395 Q HN 0.803 nan 8.270 nan 0.000 0.448 396 L N 2.166 123.374 121.223 -0.024 0.000 2.397 396 L HA 0.201 5.040 4.340 0.831 0.000 0.271 396 L C 0.872 177.775 176.870 0.054 0.000 1.148 396 L CA -0.364 54.517 54.840 0.067 0.000 0.825 396 L CB 0.321 42.397 42.059 0.028 0.000 1.117 396 L HN 0.197 nan 8.230 nan 0.000 0.456 397 K N 1.694 122.128 120.400 0.057 0.000 2.319 397 K HA 0.007 4.826 4.320 0.831 0.000 0.265 397 K C 0.442 177.034 176.600 -0.014 0.000 1.000 397 K CA -0.279 56.019 56.287 0.018 0.000 0.943 397 K CB 0.674 33.175 32.500 0.001 0.000 0.950 397 K HN 0.477 nan 8.250 nan 0.000 0.485 398 D N 0.836 121.230 120.400 -0.010 0.000 2.123 398 D HA -0.159 4.979 4.640 0.831 0.000 0.196 398 D C 1.741 178.031 176.300 -0.016 0.000 0.992 398 D CA 2.079 56.067 54.000 -0.019 0.000 0.833 398 D CB -0.248 40.546 40.800 -0.009 0.000 0.954 398 D HN 0.730 nan 8.370 nan 0.000 0.455 399 T N -0.814 113.731 114.554 -0.016 0.000 2.720 399 T HA -0.172 4.676 4.350 0.831 0.000 0.268 399 T C 1.807 176.480 174.700 -0.045 0.000 1.037 399 T CA 1.290 63.395 62.100 0.008 0.000 1.144 399 T CB -0.467 68.424 68.868 0.038 0.000 0.864 399 T HN 0.235 nan 8.240 nan 0.000 0.444 400 E N 0.878 120.945 120.200 -0.221 0.000 2.106 400 E HA 0.019 4.867 4.350 0.831 0.000 0.192 400 E C 2.113 178.803 176.600 0.151 0.000 0.984 400 E CA 0.840 57.141 56.400 -0.165 0.000 0.806 400 E CB -0.305 29.341 29.700 -0.089 0.000 0.750 400 E HN 0.326 nan 8.360 nan 0.000 0.458 401 L N 1.053 122.289 121.223 0.021 0.000 1.994 401 L HA -0.175 4.664 4.340 0.831 0.000 0.208 401 L C 2.104 178.963 176.870 -0.019 0.000 1.071 401 L CA 1.580 56.382 54.840 -0.064 0.000 0.745 401 L CB -0.204 41.773 42.059 -0.137 0.000 0.892 401 L HN 0.098 nan 8.230 nan 0.000 0.431 402 I N -1.632 118.955 120.570 0.028 0.000 2.208 402 I HA -0.352 4.317 4.170 0.831 0.000 0.245 402 I C 2.384 178.608 176.117 0.178 0.000 1.097 402 I CA 1.813 63.148 61.300 0.058 0.000 1.363 402 I CB -0.506 37.526 38.000 0.053 0.000 1.051 402 I HN 0.382 nan 8.210 nan 0.000 0.413 403 Y N 1.545 121.942 120.300 0.162 0.000 2.145 403 Y HA -0.171 4.877 4.550 0.831 0.000 0.286 403 Y C 2.404 178.510 175.900 0.344 0.000 1.145 403 Y CA 1.695 59.972 58.100 0.294 0.000 1.148 403 Y CB -0.734 37.914 38.460 0.313 0.000 0.981 403 Y HN 0.073 nan 8.280 nan 0.000 0.507 404 G N -0.087 108.938 108.800 0.375 0.000 2.418 404 G HA2 -0.251 4.208 3.960 0.831 0.000 0.217 404 G HA3 -0.251 4.208 3.960 0.831 0.000 0.217 404 G C 1.789 176.671 174.900 -0.029 0.000 1.158 404 G CA 0.937 46.155 45.100 0.196 0.000 0.771 404 G HN 0.613 nan 8.290 nan 0.000 0.545 405 A N 0.867 123.658 122.820 -0.050 0.000 1.902 405 A HA 0.012 4.831 4.320 0.831 0.000 0.217 405 A C 2.297 179.916 177.584 0.060 0.000 1.181 405 A CA 1.927 53.920 52.037 -0.073 0.000 0.623 405 A CB -0.358 18.603 19.000 -0.064 0.000 0.818 405 A HN 0.367 nan 8.150 nan 0.000 0.443 406 K N -1.358 119.127 120.400 0.142 0.000 2.103 406 K HA -0.183 4.635 4.320 0.831 0.000 0.207 406 K C 1.897 178.580 176.600 0.138 0.000 1.048 406 K CA 1.799 58.250 56.287 0.274 0.000 0.930 406 K CB -0.287 32.412 32.500 0.332 0.000 0.716 406 K HN 0.650 nan 8.250 nan 0.000 0.444 407 H N -0.359 118.631 119.070 -0.133 0.000 2.470 407 H HA 0.103 5.158 4.556 0.831 0.000 0.289 407 H C 1.839 177.027 175.328 -0.233 0.000 1.033 407 H CA 0.960 56.817 56.048 -0.319 0.000 1.331 407 H CB 0.042 29.515 29.762 -0.482 0.000 1.414 407 H HN 0.233 nan 8.280 nan 0.000 0.545 408 A N 0.399 123.128 122.820 -0.150 0.000 1.933 408 A HA -0.205 4.613 4.320 0.831 0.000 0.218 408 A C 2.013 179.564 177.584 -0.055 0.000 1.175 408 A CA 1.472 53.293 52.037 -0.360 0.000 0.628 408 A CB -0.888 17.504 19.000 -1.014 0.000 0.814 408 A HN 0.592 nan 8.150 nan 0.000 0.444 409 W N 0.800 122.071 121.300 -0.048 0.000 2.379 409 W HA -0.089 5.072 4.660 0.835 0.000 0.307 409 W C 2.337 178.816 176.519 -0.067 0.000 1.200 409 W CA 1.378 58.764 57.345 0.069 0.000 1.297 409 W CB -0.768 28.739 29.460 0.078 0.000 1.140 409 W HN 0.352 nan 8.180 nan 0.000 0.507 410 R N 0.227 120.616 120.500 -0.184 0.000 2.133 410 R HA -0.221 4.618 4.340 0.831 0.000 0.247 410 R C 1.556 177.661 176.300 -0.326 0.000 1.151 410 R CA 1.953 57.686 56.100 -0.612 0.000 0.971 410 R CB -0.518 28.981 30.300 -1.335 0.000 0.866 410 R HN 0.123 nan 8.270 nan 0.000 0.447 411 N N -0.095 118.490 118.700 -0.192 0.000 2.412 411 N HA 0.026 5.265 4.740 0.831 0.000 0.184 411 N C -0.422 175.055 175.510 -0.055 0.000 1.101 411 N CA 0.580 53.553 53.050 -0.128 0.000 0.881 411 N CB 0.547 38.971 38.487 -0.104 0.000 0.969 411 N HN 0.148 nan 8.380 nan 0.000 0.459 412 A N 1.128 123.974 122.820 0.043 0.000 2.545 412 A HA 0.164 4.983 4.320 0.831 0.000 0.297 412 A C 1.417 179.011 177.584 0.016 0.000 1.340 412 A CA -0.196 51.885 52.037 0.075 0.000 1.016 412 A CB -0.245 18.875 19.000 0.199 0.000 1.122 412 A HN 0.264 nan 8.150 nan 0.000 0.537 413 S N 2.621 118.283 115.700 -0.064 0.000 2.469 413 S HA -0.148 4.820 4.470 0.831 0.000 0.238 413 S C 1.439 175.988 174.600 -0.086 0.000 0.998 413 S CA 1.081 59.232 58.200 -0.082 0.000 0.957 413 S CB -0.208 62.904 63.200 -0.148 0.000 0.764 413 S HN 0.754 nan 8.310 nan 0.000 0.514 414 R N -0.406 120.011 120.500 -0.139 0.000 2.317 414 R HA 0.274 5.112 4.340 0.831 0.000 0.208 414 R C 0.197 176.502 176.300 0.009 0.000 0.914 414 R CA 0.027 56.048 56.100 -0.131 0.000 1.060 414 R CB -0.092 29.904 30.300 -0.507 0.000 1.015 414 R HN 0.432 nan 8.270 nan 0.000 0.498 415 C N 0.498 119.804 119.300 0.011 0.000 2.285 415 C HA 0.227 5.185 4.460 0.831 0.000 0.335 415 C C 1.934 176.890 174.990 -0.056 0.000 1.267 415 C CA -0.701 58.354 59.018 0.061 0.000 1.762 415 C CB 0.604 28.469 27.740 0.208 0.000 2.365 415 C HN 0.283 nan 8.230 nan 0.000 0.527 416 V N 5.972 125.806 119.914 -0.133 0.000 3.041 416 V HA 0.167 4.785 4.120 0.831 0.000 0.260 416 V C 1.847 177.971 176.094 0.051 0.000 1.105 416 V CA 2.263 64.388 62.300 -0.293 0.000 1.125 416 V CB -0.189 31.503 31.823 -0.218 0.000 0.730 416 V HN 1.079 nan 8.190 nan 0.000 0.479 417 G N -0.706 108.165 108.800 0.119 0.000 3.314 417 G HA2 0.027 4.485 3.960 0.831 0.000 0.238 417 G HA3 0.027 4.485 3.960 0.831 0.000 0.238 417 G C 1.268 176.225 174.900 0.094 0.000 1.184 417 G CA -0.311 44.875 45.100 0.144 0.000 0.806 417 G HN 0.447 nan 8.290 nan 0.000 0.536 418 R N -0.240 120.274 120.500 0.023 0.000 2.328 418 R HA 0.140 4.978 4.340 0.831 0.000 0.207 418 R C 2.044 177.841 176.300 -0.838 0.000 1.056 418 R CA 0.061 55.896 56.100 -0.442 0.000 1.016 418 R CB -0.171 30.000 30.300 -0.215 0.000 0.872 418 R HN 0.447 nan 8.270 nan 0.000 0.471 419 I N 1.033 121.226 120.570 -0.628 0.000 2.530 419 I HA -0.288 4.381 4.170 0.831 0.000 0.257 419 I C 1.380 177.270 176.117 -0.379 0.000 1.179 419 I CA 1.388 62.388 61.300 -0.501 0.000 1.440 419 I CB 0.166 38.114 38.000 -0.087 0.000 1.087 419 I HN 0.197 nan 8.210 nan 0.000 0.440 420 Q N 0.426 119.966 119.800 -0.432 0.000 2.403 420 Q HA -0.100 4.739 4.340 0.831 0.000 0.203 420 Q C 1.617 177.098 176.000 -0.865 0.000 0.932 420 Q CA 0.477 56.028 55.803 -0.419 0.000 0.945 420 Q CB -0.197 28.486 28.738 -0.091 0.000 1.045 420 Q HN 0.797 nan 8.270 nan 0.000 0.511 421 W N 1.098 121.656 121.300 -1.235 0.000 2.321 421 W HA -0.207 4.951 4.660 0.830 0.000 0.306 421 W C 1.367 177.545 176.519 -0.568 0.000 1.217 421 W CA 1.568 58.054 57.345 -1.432 0.000 1.257 421 W CB -1.297 27.500 29.460 -1.105 0.000 1.145 421 W HN 0.168 nan 8.180 nan 0.000 0.509 422 S N 0.740 115.513 115.700 -1.544 0.000 2.561 422 S HA 0.014 4.982 4.470 0.831 0.000 0.225 422 S C 0.791 175.085 174.600 -0.509 0.000 0.977 422 S CA 0.320 57.754 58.200 -1.276 0.000 0.926 422 S CB -0.470 61.792 63.200 -1.563 0.000 0.769 422 S HN 0.281 nan 8.310 nan 0.000 0.533 423 K N 1.376 121.579 120.400 -0.328 0.000 2.385 423 K HA 0.441 5.259 4.320 0.831 0.000 0.229 423 K C -1.371 175.289 176.600 0.099 0.000 1.089 423 K CA -0.386 55.847 56.287 -0.090 0.000 1.060 423 K CB 0.752 33.226 32.500 -0.042 0.000 1.698 423 K HN 0.223 nan 8.250 nan 0.000 0.469 424 L N 1.547 122.827 121.223 0.095 0.000 2.356 424 L HA 0.314 5.152 4.340 0.831 0.000 0.277 424 L C -0.925 175.931 176.870 -0.022 0.000 0.996 424 L CA -0.561 54.374 54.840 0.159 0.000 0.822 424 L CB 1.815 44.049 42.059 0.291 0.000 1.256 424 L HN 0.246 nan 8.230 nan 0.000 0.413 425 Q N 3.146 122.877 119.800 -0.114 0.000 2.294 425 Q HA 0.505 5.344 4.340 0.831 0.000 0.257 425 Q C -1.489 174.157 176.000 -0.590 0.000 0.955 425 Q CA -0.073 55.492 55.803 -0.396 0.000 0.936 425 Q CB 1.167 29.576 28.738 -0.548 0.000 1.188 425 Q HN 0.558 nan 8.270 nan 0.000 0.420 426 V N 5.993 125.585 119.914 -0.537 0.000 2.370 426 V HA 0.429 5.048 4.120 0.831 0.000 0.279 426 V C -0.744 175.027 176.094 -0.538 0.000 1.029 426 V CA -0.530 61.518 62.300 -0.420 0.000 0.870 426 V CB 0.572 32.267 31.823 -0.213 0.000 0.984 426 V HN 0.633 nan 8.190 nan 0.000 0.451 427 F N 2.657 122.488 119.950 -0.198 0.000 2.388 427 F HA 0.394 5.424 4.527 0.839 0.000 0.358 427 F C 0.333 175.975 175.800 -0.264 0.000 1.122 427 F CA -1.195 56.683 58.000 -0.203 0.000 1.056 427 F CB 1.270 40.162 39.000 -0.180 0.000 1.155 427 F HN 0.434 nan 8.300 nan 0.000 0.461 428 D N 3.166 123.542 120.400 -0.040 0.000 2.393 428 D HA 0.381 5.519 4.640 0.831 0.000 0.232 428 D C 0.147 176.278 176.300 -0.282 0.000 1.192 428 D CA 0.008 53.906 54.000 -0.170 0.000 0.882 428 D CB 1.157 41.898 40.800 -0.098 0.000 1.038 428 D HN 0.597 nan 8.370 nan 0.000 0.499 429 A N 4.555 127.014 122.820 -0.601 0.000 2.610 429 A HA 0.160 4.979 4.320 0.831 0.000 0.286 429 A C 1.599 178.871 177.584 -0.520 0.000 1.306 429 A CA -0.391 51.031 52.037 -1.025 0.000 0.942 429 A CB -0.065 17.760 19.000 -1.958 0.000 1.112 429 A HN 0.554 nan 8.150 nan 0.000 0.527 430 R N 0.490 120.820 120.500 -0.282 0.000 2.285 430 R HA -0.085 4.754 4.340 0.831 0.000 0.213 430 R C 0.708 176.956 176.300 -0.086 0.000 1.068 430 R CA 1.196 57.203 56.100 -0.156 0.000 1.004 430 R CB 0.017 30.276 30.300 -0.069 0.000 0.873 430 R HN 0.669 nan 8.270 nan 0.000 0.467 431 D N -0.690 119.690 120.400 -0.033 0.000 2.340 431 D HA -0.061 5.077 4.640 0.831 0.000 0.220 431 D C 0.301 176.680 176.300 0.131 0.000 1.039 431 D CA -0.241 53.795 54.000 0.060 0.000 0.866 431 D CB -0.466 40.392 40.800 0.096 0.000 0.913 431 D HN -0.009 nan 8.370 nan 0.000 0.523 432 C N 1.495 120.871 119.300 0.127 0.000 2.653 432 C HA 0.402 5.361 4.460 0.831 0.000 0.421 432 C C 1.860 177.029 174.990 0.300 0.000 1.334 432 C CA 0.811 59.997 59.018 0.280 0.000 1.885 432 C CB -0.201 27.759 27.740 0.366 0.000 2.645 432 C HN 0.574 nan 8.230 nan 0.000 0.601 433 T N 0.505 115.272 114.554 0.356 0.000 2.969 433 T HA 0.249 5.098 4.350 0.831 0.000 0.258 433 T C 0.387 175.283 174.700 0.327 0.000 0.962 433 T CA 0.593 62.924 62.100 0.385 0.000 0.903 433 T CB -0.098 68.913 68.868 0.238 0.000 1.177 433 T HN 0.841 nan 8.240 nan 0.000 0.511 434 T N -1.634 113.092 114.554 0.288 0.000 2.907 434 T HA 0.823 5.672 4.350 0.831 0.000 0.290 434 T C 1.403 176.211 174.700 0.180 0.000 1.066 434 T CA -0.250 61.971 62.100 0.202 0.000 1.012 434 T CB 1.518 70.520 68.868 0.223 0.000 1.184 434 T HN 0.071 nan 8.240 nan 0.000 0.522 435 A N -0.140 122.761 122.820 0.136 0.000 1.930 435 A HA -0.031 4.787 4.320 0.831 0.000 0.217 435 A C 2.147 179.678 177.584 -0.089 0.000 1.175 435 A CA 1.137 53.209 52.037 0.058 0.000 0.627 435 A CB -1.346 17.745 19.000 0.152 0.000 0.815 435 A HN 0.978 nan 8.150 nan 0.000 0.443 436 H N -0.551 118.593 119.070 0.123 0.000 2.352 436 H HA -0.137 5.051 4.556 1.053 0.000 0.299 436 H C 2.482 177.809 175.328 -0.003 0.000 1.097 436 H CA 1.478 57.537 56.048 0.018 0.000 1.311 436 H CB -0.554 29.319 29.762 0.184 0.000 1.377 436 H HN 0.527 nan 8.280 nan 0.000 0.504 437 G N 0.834 109.755 108.800 0.203 0.000 2.440 437 G HA2 -0.259 4.200 3.960 0.831 0.000 0.218 437 G HA3 -0.259 4.200 3.960 0.831 0.000 0.218 437 G C 1.873 176.942 174.900 0.282 0.000 1.154 437 G CA 0.942 46.172 45.100 0.217 0.000 0.767 437 G HN 0.260 nan 8.290 nan 0.000 0.552 438 M N -0.563 119.150 119.600 0.188 0.000 2.080 438 M HA 0.005 4.984 4.480 0.831 0.000 0.260 438 M C 2.328 178.674 176.300 0.076 0.000 1.068 438 M CA 1.456 56.808 55.300 0.088 0.000 1.109 438 M CB -0.459 31.970 32.600 -0.285 0.000 1.342 438 M HN 0.319 nan 8.290 nan 0.000 0.405 439 F N 1.269 120.999 119.950 -0.367 0.000 2.095 439 F HA -0.327 4.794 4.527 0.991 0.000 0.298 439 F C 2.172 177.868 175.800 -0.173 0.000 1.104 439 F CA 2.020 59.749 58.000 -0.452 0.000 1.232 439 F CB -0.273 38.082 39.000 -1.075 0.000 0.987 439 F HN 0.179 nan 8.300 nan 0.000 0.475 440 N N -0.295 118.213 118.700 -0.320 0.000 2.069 440 N HA -0.279 4.960 4.740 0.831 0.000 0.191 440 N C 1.797 177.141 175.510 -0.276 0.000 1.031 440 N CA 2.167 54.993 53.050 -0.373 0.000 0.852 440 N CB -0.834 37.512 38.487 -0.235 0.000 1.018 440 N HN 0.507 nan 8.380 nan 0.000 0.423 441 Y N 0.205 120.451 120.300 -0.091 0.000 2.165 441 Y HA -0.110 4.934 4.550 0.824 0.000 0.286 441 Y C 2.175 178.034 175.900 -0.069 0.000 1.155 441 Y CA 1.164 59.229 58.100 -0.057 0.000 1.164 441 Y CB -0.083 38.446 38.460 0.115 0.000 0.978 441 Y HN 0.137 nan 8.280 nan 0.000 0.513 442 I N -1.692 118.957 120.570 0.131 0.000 2.353 442 I HA -0.308 4.360 4.170 0.831 0.000 0.248 442 I C 2.219 178.294 176.117 -0.070 0.000 1.119 442 I CA 0.650 61.979 61.300 0.048 0.000 1.417 442 I CB -0.383 37.651 38.000 0.056 0.000 1.078 442 I HN 0.295 nan 8.210 nan 0.000 0.421 443 C N 0.754 119.906 119.300 -0.248 0.000 2.425 443 C HA -0.128 4.830 4.460 0.831 0.000 0.277 443 C C 2.593 177.499 174.990 -0.139 0.000 1.280 443 C CA 0.797 59.665 59.018 -0.251 0.000 1.744 443 C CB -1.402 26.065 27.740 -0.454 0.000 1.989 443 C HN 0.546 nan 8.230 nan 0.000 0.491 444 N N -0.057 118.540 118.700 -0.171 0.000 2.188 444 N HA -0.126 5.112 4.740 0.831 0.000 0.184 444 N C 1.437 176.867 175.510 -0.133 0.000 1.018 444 N CA 1.380 54.321 53.050 -0.182 0.000 0.858 444 N CB -0.794 37.510 38.487 -0.304 0.000 0.989 444 N HN 0.761 nan 8.380 nan 0.000 0.426 445 H N 0.354 119.295 119.070 -0.215 0.000 2.293 445 H HA -0.028 5.027 4.556 0.832 0.000 0.300 445 H C 1.854 177.236 175.328 0.090 0.000 1.082 445 H CA 1.748 57.761 56.048 -0.058 0.000 1.308 445 H CB 0.012 29.787 29.762 0.021 0.000 1.375 445 H HN -0.106 nan 8.280 nan 0.000 0.495 446 V N 1.065 121.150 119.914 0.286 0.000 2.324 446 V HA -0.299 4.320 4.120 0.831 0.000 0.250 446 V C 2.505 178.691 176.094 0.153 0.000 1.060 446 V CA 2.371 64.789 62.300 0.196 0.000 1.042 446 V CB -0.568 31.291 31.823 0.060 0.000 0.650 446 V HN 0.459 nan 8.190 nan 0.000 0.450 447 K N -1.114 119.346 120.400 0.100 0.000 2.062 447 K HA -0.205 4.614 4.320 0.831 0.000 0.205 447 K C 2.265 178.926 176.600 0.101 0.000 1.051 447 K CA 1.571 57.901 56.287 0.071 0.000 0.941 447 K CB -0.304 32.212 32.500 0.028 0.000 0.719 447 K HN 0.519 nan 8.250 nan 0.000 0.440 448 Y N 0.927 121.248 120.300 0.036 0.000 2.114 448 Y HA -0.214 4.834 4.550 0.829 0.000 0.284 448 Y C 2.046 178.011 175.900 0.109 0.000 1.143 448 Y CA 1.930 60.079 58.100 0.081 0.000 1.135 448 Y CB -0.437 38.111 38.460 0.147 0.000 0.980 448 Y HN 0.158 nan 8.280 nan 0.000 0.499 449 A N -0.724 122.256 122.820 0.267 0.000 1.902 449 A HA -0.174 4.644 4.320 0.831 0.000 0.217 449 A C 2.204 179.842 177.584 0.089 0.000 1.181 449 A CA 2.280 54.430 52.037 0.188 0.000 0.623 449 A CB -1.307 17.869 19.000 0.293 0.000 0.818 449 A HN 0.533 nan 8.150 nan 0.000 0.443 450 T N -0.446 114.162 114.554 0.091 0.000 2.701 450 T HA -0.092 4.757 4.350 0.831 0.000 0.263 450 T C 1.090 175.796 174.700 0.011 0.000 1.040 450 T CA 1.363 63.507 62.100 0.073 0.000 1.147 450 T CB -0.370 68.543 68.868 0.076 0.000 0.865 450 T HN 0.662 nan 8.240 nan 0.000 0.426 451 N N 1.088 119.767 118.700 -0.035 0.000 2.740 451 N HA -0.226 5.013 4.740 0.831 0.000 0.248 451 N C -0.312 175.169 175.510 -0.048 0.000 1.062 451 N CA 0.874 53.875 53.050 -0.082 0.000 0.704 451 N CB -1.627 36.765 38.487 -0.158 0.000 0.968 451 N HN 0.628 nan 8.380 nan 0.000 0.547 452 K N -2.740 117.646 120.400 -0.024 0.000 3.088 452 K HA -0.214 4.604 4.320 0.831 0.000 0.273 452 K C 1.019 177.604 176.600 -0.025 0.000 1.111 452 K CA 1.070 57.344 56.287 -0.021 0.000 0.803 452 K CB -1.814 30.670 32.500 -0.027 0.000 1.226 452 K HN 1.020 nan 8.250 nan 0.000 0.485 453 G N 0.671 109.463 108.800 -0.013 0.000 2.218 453 G HA2 -0.319 4.140 3.960 0.831 0.000 0.216 453 G HA3 -0.319 4.140 3.960 0.831 0.000 0.216 453 G C -0.181 174.708 174.900 -0.019 0.000 0.994 453 G CA 0.102 45.196 45.100 -0.010 0.000 0.637 453 G HN 0.484 nan 8.290 nan 0.000 0.505 454 N N 1.388 120.063 118.700 -0.042 0.000 2.868 454 N HA 0.432 5.671 4.740 0.831 0.000 0.252 454 N C 0.608 176.085 175.510 -0.056 0.000 1.130 454 N CA -0.467 52.539 53.050 -0.073 0.000 1.026 454 N CB -0.137 38.302 38.487 -0.080 0.000 1.335 454 N HN 0.358 nan 8.380 nan 0.000 0.516 455 L N 2.182 123.396 121.223 -0.015 0.000 2.461 455 L HA 0.246 5.084 4.340 0.831 0.000 0.272 455 L C 0.648 177.628 176.870 0.183 0.000 1.197 455 L CA 0.078 54.988 54.840 0.117 0.000 0.836 455 L CB 0.487 42.715 42.059 0.282 0.000 1.105 455 L HN 0.355 nan 8.230 nan 0.000 0.477 456 R N 1.036 121.651 120.500 0.191 0.000 2.561 456 R HA 0.299 5.138 4.340 0.831 0.000 0.297 456 R C -0.548 175.917 176.300 0.275 0.000 0.969 456 R CA -0.592 55.640 56.100 0.220 0.000 0.879 456 R CB 2.168 32.457 30.300 -0.018 0.000 1.178 456 R HN 0.777 nan 8.270 nan 0.000 0.445 457 S N 1.487 117.360 115.700 0.287 0.000 2.562 457 S HA 0.581 5.549 4.470 0.831 0.000 0.281 457 S C -0.044 174.609 174.600 0.090 0.000 1.333 457 S CA -0.495 57.772 58.200 0.112 0.000 1.052 457 S CB 1.418 64.641 63.200 0.039 0.000 0.884 457 S HN 0.703 nan 8.310 nan 0.000 0.506 458 A N 2.711 125.533 122.820 0.003 0.000 2.594 458 A HA 0.790 5.608 4.320 0.831 0.000 0.295 458 A C -1.082 176.492 177.584 -0.016 0.000 1.071 458 A CA -0.853 51.109 52.037 -0.125 0.000 0.685 458 A CB 1.274 20.108 19.000 -0.278 0.000 1.285 458 A HN 1.153 nan 8.150 nan 0.000 0.405 459 I N 0.581 121.135 120.570 -0.026 0.000 2.647 459 I HA 0.686 5.354 4.170 0.831 0.000 0.295 459 I C -0.943 175.279 176.117 0.175 0.000 1.078 459 I CA -0.145 61.273 61.300 0.197 0.000 1.048 459 I CB 2.428 40.507 38.000 0.132 0.000 1.239 459 I HN 0.600 nan 8.210 nan 0.000 0.421 460 T N 7.723 122.435 114.554 0.264 0.000 2.792 460 T HA 0.574 5.423 4.350 0.831 0.000 0.280 460 T C -0.432 174.104 174.700 -0.274 0.000 0.990 460 T CA -0.250 61.864 62.100 0.023 0.000 0.960 460 T CB 0.993 69.897 68.868 0.060 0.000 0.939 460 T HN 0.300 nan 8.240 nan 0.000 0.439 461 I N 3.992 124.287 120.570 -0.458 0.000 2.382 461 I HA 0.413 5.082 4.170 0.831 0.000 0.285 461 I C -0.537 175.233 176.117 -0.578 0.000 1.007 461 I CA -0.686 60.360 61.300 -0.424 0.000 1.142 461 I CB 0.782 38.518 38.000 -0.440 0.000 1.289 461 I HN 0.468 nan 8.210 nan 0.000 0.453 462 F N 6.605 126.476 119.950 -0.133 0.000 2.362 462 F HA 0.449 5.479 4.527 0.839 0.000 0.311 462 F C -1.882 173.778 175.800 -0.233 0.000 1.161 462 F CA -2.271 55.561 58.000 -0.281 0.000 1.085 462 F CB -0.155 38.691 39.000 -0.257 0.000 1.311 462 F HN 0.212 nan 8.300 nan 0.000 0.524 463 P HA 0.008 nan 4.420 nan 0.000 0.267 463 P C -0.970 176.268 177.300 -0.103 0.000 1.200 463 P CA -0.236 62.706 63.100 -0.264 0.000 0.772 463 P CB 0.259 31.659 31.700 -0.500 0.000 0.855 464 Q N 2.861 122.554 119.800 -0.178 0.000 2.492 464 Q HA 0.099 4.938 4.340 0.831 0.000 0.238 464 Q C 0.156 176.033 176.000 -0.205 0.000 1.045 464 Q CA -0.484 55.023 55.803 -0.494 0.000 0.934 464 Q CB 0.619 28.805 28.738 -0.920 0.000 1.276 464 Q HN 0.324 nan 8.270 nan 0.000 0.521 465 R N 0.431 120.807 120.500 -0.205 0.000 2.623 465 R HA 0.007 4.846 4.340 0.831 0.000 0.271 465 R C 0.240 176.497 176.300 -0.072 0.000 1.043 465 R CA 1.001 57.060 56.100 -0.069 0.000 1.083 465 R CB 0.539 30.794 30.300 -0.076 0.000 0.974 465 R HN 0.949 nan 8.270 nan 0.000 0.436 466 T N -0.365 114.190 114.554 0.002 0.000 3.610 466 T HA 0.014 4.863 4.350 0.831 0.000 0.209 466 T C 0.838 175.546 174.700 0.013 0.000 0.889 466 T CA 0.303 62.397 62.100 -0.009 0.000 1.469 466 T CB -0.275 68.584 68.868 -0.015 0.000 1.557 466 T HN 0.723 nan 8.240 nan 0.000 0.431 467 D N 0.622 121.059 120.400 0.060 0.000 2.349 467 D HA 0.330 5.469 4.640 0.831 0.000 0.214 467 D C 1.599 177.941 176.300 0.069 0.000 1.063 467 D CA 0.555 54.596 54.000 0.068 0.000 0.847 467 D CB -0.334 40.523 40.800 0.094 0.000 0.933 467 D HN 0.903 nan 8.370 nan 0.000 0.513 468 G N 0.796 109.639 108.800 0.072 0.000 2.199 468 G HA2 -0.361 4.098 3.960 0.831 0.000 0.254 468 G HA3 -0.361 4.098 3.960 0.831 0.000 0.254 468 G C 1.020 175.938 174.900 0.031 0.000 0.982 468 G CA 0.369 45.493 45.100 0.040 0.000 0.632 468 G HN 0.436 nan 8.290 nan 0.000 0.529 469 K N -0.368 120.065 120.400 0.055 0.000 2.358 469 K HA 0.247 5.066 4.320 0.831 0.000 0.197 469 K C 0.498 176.940 176.600 -0.265 0.000 1.025 469 K CA 0.211 56.451 56.287 -0.079 0.000 1.104 469 K CB 0.253 32.694 32.500 -0.098 0.000 0.855 469 K HN 0.553 nan 8.250 nan 0.000 0.531 470 H N -0.062 119.012 119.070 0.008 0.000 2.651 470 H HA 0.167 5.220 4.556 0.829 0.000 0.241 470 H C -1.158 174.180 175.328 0.016 0.000 1.225 470 H CA -0.738 55.310 56.048 -0.001 0.000 0.942 470 H CB 0.300 30.078 29.762 0.028 0.000 1.996 470 H HN -0.024 nan 8.280 nan 0.000 0.600 471 D N 0.457 120.907 120.400 0.082 0.000 2.424 471 D HA 0.028 5.167 4.640 0.831 0.000 0.244 471 D C -0.026 176.314 176.300 0.066 0.000 1.134 471 D CA 0.286 54.356 54.000 0.117 0.000 0.881 471 D CB 0.511 41.351 40.800 0.066 0.000 1.191 471 D HN 0.116 nan 8.370 nan 0.000 0.445 472 F N 2.431 122.407 119.950 0.043 0.000 2.410 472 F HA 0.368 5.390 4.527 0.825 0.000 0.348 472 F C 1.022 176.833 175.800 0.019 0.000 1.106 472 F CA -0.112 57.895 58.000 0.013 0.000 1.163 472 F CB 0.700 39.710 39.000 0.017 0.000 1.129 472 F HN -0.135 nan 8.300 nan 0.000 0.516 473 R N 1.832 122.417 120.500 0.142 0.000 2.584 473 R HA 0.466 5.305 4.340 0.831 0.000 0.276 473 R C -1.687 174.717 176.300 0.174 0.000 1.046 473 R CA -0.946 55.241 56.100 0.145 0.000 0.906 473 R CB 1.935 32.316 30.300 0.136 0.000 1.215 473 R HN 0.353 nan 8.270 nan 0.000 0.449 474 V N 3.348 123.339 119.914 0.127 0.000 2.385 474 V HA 0.126 4.745 4.120 0.831 0.000 0.269 474 V C 0.533 176.762 176.094 0.226 0.000 1.043 474 V CA -0.373 62.010 62.300 0.139 0.000 0.906 474 V CB 1.025 32.870 31.823 0.038 0.000 0.995 474 V HN 0.725 nan 8.190 nan 0.000 0.467 475 W N 2.374 123.688 121.300 0.023 0.000 2.402 475 W HA -0.004 5.169 4.660 0.856 0.000 0.286 475 W C 1.098 177.594 176.519 -0.039 0.000 1.221 475 W CA -0.248 57.184 57.345 0.146 0.000 1.257 475 W CB -0.726 28.980 29.460 0.410 0.000 1.120 475 W HN 0.536 nan 8.180 nan 0.000 0.551 476 N N 0.003 118.646 118.700 -0.095 0.000 2.395 476 N HA -0.028 5.211 4.740 0.831 0.000 0.246 476 N C 1.076 176.369 175.510 -0.362 0.000 1.246 476 N CA 0.781 53.452 53.050 -0.632 0.000 0.879 476 N CB 0.563 38.829 38.487 -0.367 0.000 1.098 476 N HN -0.223 nan 8.380 nan 0.000 0.444 477 S N 0.535 116.010 115.700 -0.375 0.000 2.414 477 S HA -0.039 4.930 4.470 0.831 0.000 0.227 477 S C 0.296 174.776 174.600 -0.199 0.000 1.022 477 S CA 0.917 58.995 58.200 -0.205 0.000 0.958 477 S CB 0.025 63.163 63.200 -0.103 0.000 0.797 477 S HN 0.592 nan 8.310 nan 0.000 0.493 478 Q N -0.734 118.935 119.800 -0.217 0.000 2.421 478 Q HA 0.458 5.297 4.340 0.831 0.000 0.280 478 Q C 0.278 176.129 176.000 -0.248 0.000 1.085 478 Q CA -0.449 55.224 55.803 -0.218 0.000 0.807 478 Q CB 1.815 30.470 28.738 -0.139 0.000 1.405 478 Q HN 0.064 nan 8.270 nan 0.000 0.419 479 L N 0.549 121.623 121.223 -0.249 0.000 2.046 479 L HA -0.016 4.823 4.340 0.831 0.000 0.208 479 L C 0.568 177.282 176.870 -0.261 0.000 1.077 479 L CA 1.339 56.048 54.840 -0.218 0.000 0.747 479 L CB -0.048 41.883 42.059 -0.213 0.000 0.896 479 L HN 0.494 nan 8.230 nan 0.000 0.432 480 I N -0.288 120.042 120.570 -0.399 0.000 2.389 480 I HA 0.367 5.035 4.170 0.831 0.000 0.288 480 I C -0.141 175.385 176.117 -0.986 0.000 0.999 480 I CA -0.295 60.605 61.300 -0.667 0.000 1.129 480 I CB 1.627 39.156 38.000 -0.785 0.000 1.288 480 I HN 0.078 nan 8.210 nan 0.000 0.444 481 R N 4.116 124.172 120.500 -0.741 0.000 2.716 481 R HA 0.487 5.326 4.340 0.831 0.000 0.271 481 R C -1.765 174.330 176.300 -0.342 0.000 1.028 481 R CA -0.910 54.862 56.100 -0.546 0.000 0.883 481 R CB 2.468 32.660 30.300 -0.181 0.000 1.250 481 R HN 0.412 nan 8.270 nan 0.000 0.465 482 Y N 0.335 120.672 120.300 0.061 0.000 2.334 482 Y HA 0.499 5.547 4.550 0.831 0.000 0.328 482 Y C 0.755 176.721 175.900 0.110 0.000 1.130 482 Y CA -0.881 57.302 58.100 0.138 0.000 1.163 482 Y CB 1.758 40.382 38.460 0.272 0.000 1.207 482 Y HN 0.616 nan 8.280 nan 0.000 0.471 483 A N 1.764 124.744 122.820 0.266 0.000 2.406 483 A HA 0.578 5.397 4.320 0.831 0.000 0.243 483 A C 0.391 177.865 177.584 -0.183 0.000 1.082 483 A CA 0.322 52.354 52.037 -0.008 0.000 0.786 483 A CB -0.154 18.849 19.000 0.005 0.000 1.029 483 A HN 0.882 nan 8.150 nan 0.000 0.495 484 G N -0.437 108.126 108.800 -0.396 0.000 2.617 484 G HA2 0.591 5.049 3.960 0.831 0.000 0.306 484 G HA3 0.591 5.049 3.960 0.831 0.000 0.306 484 G C -1.496 173.129 174.900 -0.459 0.000 1.360 484 G CA -0.308 44.600 45.100 -0.320 0.000 0.983 484 G HN 0.559 nan 8.290 nan 0.000 0.496 485 Y N 0.861 121.176 120.300 0.025 0.000 2.354 485 Y HA 0.400 5.448 4.550 0.829 0.000 0.330 485 Y C 0.379 176.275 175.900 -0.006 0.000 1.011 485 Y CA -1.097 57.013 58.100 0.015 0.000 1.099 485 Y CB 2.282 40.749 38.460 0.012 0.000 1.179 485 Y HN 0.348 nan 8.280 nan 0.000 0.442 486 K N 3.497 123.975 120.400 0.130 0.000 2.447 486 K HA 0.106 4.925 4.320 0.831 0.000 0.281 486 K C -0.260 176.381 176.600 0.069 0.000 1.031 486 K CA -0.121 56.210 56.287 0.073 0.000 1.019 486 K CB 0.415 32.942 32.500 0.045 0.000 0.918 486 K HN 0.514 nan 8.250 nan 0.000 0.476 487 Q N 3.396 123.222 119.800 0.042 0.000 2.230 487 Q HA 0.120 4.959 4.340 0.831 0.000 0.253 487 Q C -1.708 174.296 176.000 0.006 0.000 0.919 487 Q CA -1.970 53.844 55.803 0.019 0.000 0.908 487 Q CB 1.128 29.872 28.738 0.010 0.000 1.245 487 Q HN 0.351 nan 8.270 nan 0.000 0.437 488 P HA -0.228 nan 4.420 nan 0.000 0.217 488 P C 0.801 178.097 177.300 -0.007 0.000 1.151 488 P CA 1.427 64.522 63.100 -0.008 0.000 0.849 488 P CB 0.267 31.957 31.700 -0.016 0.000 0.787 489 D N -1.667 118.728 120.400 -0.008 0.000 2.220 489 D HA -0.169 4.970 4.640 0.831 0.000 0.198 489 D C 1.630 177.928 176.300 -0.002 0.000 1.001 489 D CA 2.168 56.164 54.000 -0.007 0.000 0.875 489 D CB -0.700 40.096 40.800 -0.008 0.000 0.921 489 D HN 0.244 nan 8.370 nan 0.000 0.454 490 G N -1.466 107.335 108.800 0.001 0.000 2.254 490 G HA2 -0.273 4.186 3.960 0.831 0.000 0.225 490 G HA3 -0.273 4.186 3.960 0.831 0.000 0.225 490 G C 0.565 175.469 174.900 0.006 0.000 1.003 490 G CA 0.664 45.766 45.100 0.004 0.000 0.622 490 G HN 0.716 nan 8.290 nan 0.000 0.507 491 S N -0.237 115.466 115.700 0.004 0.000 2.652 491 S HA 0.711 5.680 4.470 0.831 0.000 0.267 491 S C 0.018 174.623 174.600 0.008 0.000 1.201 491 S CA 0.550 58.752 58.200 0.003 0.000 0.996 491 S CB 1.579 64.779 63.200 -0.000 0.000 1.054 491 S HN 0.639 nan 8.310 nan 0.000 0.561 492 T N 1.378 115.931 114.554 -0.001 0.000 2.792 492 T HA 0.520 5.368 4.350 0.831 0.000 0.280 492 T C -0.874 173.821 174.700 -0.008 0.000 0.990 492 T CA -0.477 61.623 62.100 -0.001 0.000 0.960 492 T CB 1.046 69.897 68.868 -0.029 0.000 0.939 492 T HN 0.517 nan 8.240 nan 0.000 0.439 493 L N 3.731 124.983 121.223 0.048 0.000 2.307 493 L HA 0.741 5.579 4.340 0.831 0.000 0.282 493 L C 0.756 177.665 176.870 0.066 0.000 1.051 493 L CA 1.205 56.082 54.840 0.063 0.000 0.804 493 L CB -0.006 42.122 42.059 0.115 0.000 1.197 493 L HN 0.976 nan 8.230 nan 0.000 0.431 494 G N 3.924 112.688 108.800 -0.061 0.000 2.499 494 G HA2 -0.220 4.239 3.960 0.831 0.000 0.232 494 G HA3 -0.220 4.239 3.960 0.831 0.000 0.232 494 G C -0.785 173.833 174.900 -0.469 0.000 1.251 494 G CA -0.013 45.014 45.100 -0.122 0.000 0.917 494 G HN 0.818 nan 8.290 nan 0.000 0.580 495 D N 1.509 121.771 120.400 -0.228 0.000 2.359 495 D HA 0.554 5.692 4.640 0.831 0.000 0.230 495 D C -1.038 175.201 176.300 -0.102 0.000 1.118 495 D CA -1.955 51.907 54.000 -0.229 0.000 0.844 495 D CB 1.457 42.438 40.800 0.302 0.000 1.059 495 D HN -0.011 nan 8.370 nan 0.000 0.493 496 P HA -0.062 nan 4.420 nan 0.000 0.222 496 P C 0.955 178.272 177.300 0.028 0.000 1.147 496 P CA 0.761 63.835 63.100 -0.043 0.000 0.790 496 P CB 0.248 31.922 31.700 -0.043 0.000 0.780 497 A N -0.164 122.701 122.820 0.074 0.000 2.076 497 A HA -0.163 4.656 4.320 0.831 0.000 0.220 497 A C 1.613 179.271 177.584 0.124 0.000 1.160 497 A CA 1.543 53.650 52.037 0.117 0.000 0.653 497 A CB -0.884 18.216 19.000 0.168 0.000 0.801 497 A HN 0.178 nan 8.150 nan 0.000 0.455 498 N N -0.676 118.087 118.700 0.106 0.000 2.282 498 N HA 0.171 5.410 4.740 0.831 0.000 0.240 498 N C 0.976 176.522 175.510 0.060 0.000 1.182 498 N CA 0.123 53.246 53.050 0.122 0.000 0.874 498 N CB 0.790 39.364 38.487 0.144 0.000 1.126 498 N HN 0.189 nan 8.380 nan 0.000 0.516 499 V N 1.026 120.954 119.914 0.023 0.000 2.261 499 V HA -0.257 4.361 4.120 0.831 0.000 0.246 499 V C 2.615 178.688 176.094 -0.036 0.000 1.047 499 V CA 1.869 64.155 62.300 -0.024 0.000 1.015 499 V CB -0.299 31.520 31.823 -0.007 0.000 0.642 499 V HN 0.361 nan 8.190 nan 0.000 0.446 500 Q N -0.975 118.817 119.800 -0.014 0.000 2.050 500 Q HA -0.245 4.593 4.340 0.831 0.000 0.202 500 Q C 2.156 178.009 176.000 -0.246 0.000 0.980 500 Q CA 2.244 57.983 55.803 -0.106 0.000 0.840 500 Q CB -0.241 28.465 28.738 -0.053 0.000 0.898 500 Q HN 0.622 nan 8.270 nan 0.000 0.424 501 F N 0.890 120.646 119.950 -0.324 0.000 2.134 501 F HA -0.174 4.847 4.527 0.823 0.000 0.299 501 F C 2.078 177.743 175.800 -0.226 0.000 1.097 501 F CA 1.944 59.718 58.000 -0.378 0.000 1.264 501 F CB -0.592 38.308 39.000 -0.166 0.000 1.001 501 F HN 0.020 nan 8.300 nan 0.000 0.479 502 T N 0.043 114.470 114.554 -0.211 0.000 2.699 502 T HA -0.260 4.588 4.350 0.831 0.000 0.268 502 T C 1.754 176.348 174.700 -0.176 0.000 1.036 502 T CA 1.962 63.925 62.100 -0.228 0.000 1.147 502 T CB -0.410 68.353 68.868 -0.176 0.000 0.862 502 T HN 0.393 nan 8.240 nan 0.000 0.446 503 E N 0.311 120.413 120.200 -0.164 0.000 2.077 503 E HA -0.066 4.783 4.350 0.831 0.000 0.193 503 E C 2.168 178.663 176.600 -0.174 0.000 0.989 503 E CA 0.910 57.239 56.400 -0.118 0.000 0.800 503 E CB -0.274 29.363 29.700 -0.106 0.000 0.746 503 E HN 0.485 nan 8.360 nan 0.000 0.452 504 I N 0.463 120.858 120.570 -0.292 0.000 2.208 504 I HA -0.363 4.306 4.170 0.831 0.000 0.245 504 I C 2.410 178.366 176.117 -0.268 0.000 1.097 504 I CA 0.704 61.841 61.300 -0.271 0.000 1.363 504 I CB -0.295 37.522 38.000 -0.304 0.000 1.051 504 I HN 0.287 nan 8.210 nan 0.000 0.413 505 C N 0.800 119.851 119.300 -0.416 0.000 2.413 505 C HA -0.172 4.787 4.460 0.831 0.000 0.277 505 C C 2.740 177.716 174.990 -0.022 0.000 1.228 505 C CA 0.780 59.610 59.018 -0.314 0.000 1.731 505 C CB -0.875 26.567 27.740 -0.496 0.000 2.042 505 C HN 0.434 nan 8.230 nan 0.000 0.468 506 I N 0.796 121.400 120.570 0.058 0.000 2.179 506 I HA -0.282 4.386 4.170 0.831 0.000 0.242 506 I C 2.835 178.945 176.117 -0.012 0.000 1.088 506 I CA 1.891 63.244 61.300 0.090 0.000 1.357 506 I CB -0.804 37.248 38.000 0.086 0.000 1.051 506 I HN 0.498 nan 8.210 nan 0.000 0.409 507 Q N 0.843 120.602 119.800 -0.068 0.000 2.181 507 Q HA -0.254 4.585 4.340 0.831 0.000 0.205 507 Q C 1.813 177.736 176.000 -0.129 0.000 0.980 507 Q CA 1.373 57.110 55.803 -0.110 0.000 0.862 507 Q CB -0.066 28.585 28.738 -0.144 0.000 0.905 507 Q HN 0.508 nan 8.270 nan 0.000 0.429 508 Q N -0.842 118.886 119.800 -0.120 0.000 2.444 508 Q HA 0.086 4.925 4.340 0.831 0.000 0.206 508 Q C 0.876 176.831 176.000 -0.075 0.000 0.948 508 Q CA 0.957 56.692 55.803 -0.114 0.000 0.946 508 Q CB 0.956 29.625 28.738 -0.116 0.000 1.027 508 Q HN 0.673 nan 8.270 nan 0.000 0.513 509 G N -0.157 108.621 108.800 -0.037 0.000 2.192 509 G HA2 -0.204 4.254 3.960 0.831 0.000 0.193 509 G HA3 -0.204 4.254 3.960 0.831 0.000 0.193 509 G C -0.444 174.485 174.900 0.048 0.000 0.999 509 G CA -0.282 44.808 45.100 -0.018 0.000 0.659 509 G HN 0.293 nan 8.290 nan 0.000 0.503 510 W N 3.113 124.342 121.300 -0.118 0.000 2.264 510 W HA 0.552 5.705 4.660 0.823 0.000 0.331 510 W C 0.460 176.945 176.519 -0.057 0.000 1.364 510 W CA -0.220 57.070 57.345 -0.092 0.000 1.253 510 W CB 0.478 29.879 29.460 -0.098 0.000 1.215 510 W HN 0.082 nan 8.180 nan 0.000 0.561 511 K N 6.092 126.220 120.400 -0.453 0.000 2.250 511 K HA 0.443 5.262 4.320 0.831 0.000 0.285 511 K C 0.131 176.053 176.600 -1.129 0.000 1.097 511 K CA -0.379 55.570 56.287 -0.563 0.000 0.913 511 K CB 0.273 32.573 32.500 -0.333 0.000 1.179 511 K HN 0.470 nan 8.250 nan 0.000 0.462 512 A N 4.449 126.634 122.820 -1.058 0.000 2.450 512 A HA 0.218 5.037 4.320 0.831 0.000 0.255 512 A C -1.560 175.652 177.584 -0.621 0.000 1.096 512 A CA -1.168 50.139 52.037 -1.215 0.000 0.778 512 A CB 0.148 18.884 19.000 -0.439 0.000 1.031 512 A HN 0.517 nan 8.150 nan 0.000 0.494 513 P HA -0.022 nan 4.420 nan 0.000 0.226 513 P C 0.052 177.206 177.300 -0.242 0.000 1.153 513 P CA 0.234 63.203 63.100 -0.220 0.000 0.777 513 P CB 0.071 31.741 31.700 -0.050 0.000 0.794 514 R N -1.268 118.997 120.500 -0.393 0.000 3.267 514 R HA -0.105 4.734 4.340 0.831 0.000 0.254 514 R C 0.585 176.693 176.300 -0.321 0.000 0.993 514 R CA 0.332 55.980 56.100 -0.754 0.000 0.670 514 R CB -2.196 27.703 30.300 -0.668 0.000 1.125 514 R HN 0.354 nan 8.270 nan 0.000 0.434 515 G N -0.881 107.896 108.800 -0.038 0.000 2.932 515 G HA2 0.416 4.875 3.960 0.831 0.000 0.283 515 G HA3 0.416 4.875 3.960 0.831 0.000 0.283 515 G C 0.197 175.182 174.900 0.141 0.000 1.336 515 G CA -0.606 44.530 45.100 0.059 0.000 1.056 515 G HN 0.199 nan 8.290 nan 0.000 0.522 516 R N -1.542 118.978 120.500 0.033 0.000 2.210 516 R HA 0.209 5.048 4.340 0.831 0.000 0.203 516 R C -0.124 175.870 176.300 -0.510 0.000 1.010 516 R CA 0.574 56.559 56.100 -0.191 0.000 1.008 516 R CB -0.029 30.103 30.300 -0.279 0.000 0.923 516 R HN 0.372 nan 8.270 nan 0.000 0.469 517 F N 0.911 120.852 119.950 -0.014 0.000 2.566 517 F HA 0.256 5.280 4.527 0.829 0.000 0.352 517 F C -1.104 174.665 175.800 -0.051 0.000 1.534 517 F CA -1.097 56.633 58.000 -0.451 0.000 1.097 517 F CB 0.921 39.492 39.000 -0.715 0.000 1.488 517 F HN -0.230 nan 8.300 nan 0.000 0.562 518 D N 1.827 122.448 120.400 0.368 0.000 2.316 518 D HA 0.169 5.308 4.640 0.831 0.000 0.245 518 D C 0.255 176.892 176.300 0.562 0.000 1.171 518 D CA 0.077 54.365 54.000 0.481 0.000 0.856 518 D CB 2.242 43.385 40.800 0.572 0.000 1.090 518 D HN -0.039 nan 8.370 nan 0.000 0.476 519 V N 3.830 124.031 119.914 0.479 0.000 2.493 519 V HA -0.058 4.560 4.120 0.831 0.000 0.292 519 V C 1.039 177.213 176.094 0.134 0.000 1.016 519 V CA -0.144 62.310 62.300 0.257 0.000 1.097 519 V CB 0.017 31.933 31.823 0.155 0.000 0.947 519 V HN 0.354 nan 8.190 nan 0.000 0.479 520 L N 8.824 130.029 121.223 -0.029 0.000 2.461 520 L HA 0.248 5.087 4.340 0.831 0.000 0.272 520 L C -1.620 175.080 176.870 -0.284 0.000 1.197 520 L CA -1.134 53.546 54.840 -0.266 0.000 0.836 520 L CB 0.406 42.415 42.059 -0.085 0.000 1.105 520 L HN 0.489 nan 8.230 nan 0.000 0.477 521 P HA 0.186 nan 4.420 nan 0.000 0.276 521 P C -0.916 176.312 177.300 -0.120 0.000 1.244 521 P CA -0.492 62.403 63.100 -0.342 0.000 0.801 521 P CB 0.815 32.147 31.700 -0.613 0.000 1.006 522 L N 1.279 122.503 121.223 0.002 0.000 2.371 522 L HA 0.344 5.183 4.340 0.831 0.000 0.272 522 L C 0.664 177.596 176.870 0.103 0.000 1.124 522 L CA -0.446 54.458 54.840 0.105 0.000 0.816 522 L CB 0.236 42.391 42.059 0.159 0.000 1.129 522 L HN 0.243 nan 8.230 nan 0.000 0.448 523 L N 4.818 126.144 121.223 0.171 0.000 2.345 523 L HA 0.497 5.336 4.340 0.831 0.000 0.274 523 L C -0.979 175.885 176.870 -0.011 0.000 0.999 523 L CA -0.363 54.495 54.840 0.030 0.000 0.849 523 L CB 1.145 43.264 42.059 0.100 0.000 1.220 523 L HN 0.512 nan 8.230 nan 0.000 0.422 524 L N 4.355 125.550 121.223 -0.047 0.000 2.322 524 L HA 0.501 5.339 4.340 0.831 0.000 0.281 524 L C -0.352 176.406 176.870 -0.187 0.000 1.014 524 L CA -0.433 54.380 54.840 -0.046 0.000 0.815 524 L CB 1.953 44.035 42.059 0.038 0.000 1.247 524 L HN 0.557 nan 8.230 nan 0.000 0.421 525 Q N 2.940 122.634 119.800 -0.176 0.000 2.341 525 Q HA 0.696 5.535 4.340 0.831 0.000 0.268 525 Q C -1.377 174.444 176.000 -0.298 0.000 1.013 525 Q CA -0.616 55.044 55.803 -0.239 0.000 0.798 525 Q CB 2.054 30.733 28.738 -0.097 0.000 1.253 525 Q HN 0.767 nan 8.270 nan 0.000 0.457 526 A N 4.371 126.941 122.820 -0.416 0.000 2.303 526 A HA 0.383 5.201 4.320 0.831 0.000 0.320 526 A C 0.151 177.228 177.584 -0.844 0.000 1.192 526 A CA -0.330 51.195 52.037 -0.853 0.000 0.821 526 A CB 0.543 19.302 19.000 -0.402 0.000 1.188 526 A HN 1.138 nan 8.150 nan 0.000 0.492 527 N N 1.267 119.151 118.700 -1.359 0.000 2.747 527 N HA -0.233 5.006 4.740 0.831 0.000 0.249 527 N C 0.970 176.364 175.510 -0.193 0.000 1.107 527 N CA 1.206 53.959 53.050 -0.495 0.000 0.707 527 N CB -0.719 37.659 38.487 -0.181 0.000 1.054 527 N HN 2.222 nan 8.380 nan 0.000 0.555 528 G N -1.103 107.560 108.800 -0.228 0.000 2.189 528 G HA2 -0.336 4.123 3.960 0.831 0.000 0.267 528 G HA3 -0.336 4.123 3.960 0.831 0.000 0.267 528 G C 0.196 175.054 174.900 -0.069 0.000 0.975 528 G CA 0.590 45.616 45.100 -0.124 0.000 0.644 528 G HN 0.578 nan 8.290 nan 0.000 0.537 529 N N 1.234 119.851 118.700 -0.138 0.000 2.399 529 N HA 0.257 5.496 4.740 0.831 0.000 0.250 529 N C 0.051 175.472 175.510 -0.148 0.000 1.272 529 N CA -0.168 52.822 53.050 -0.100 0.000 0.928 529 N CB 0.315 38.737 38.487 -0.108 0.000 1.158 529 N HN 0.196 nan 8.380 nan 0.000 0.463 530 D N 1.335 121.662 120.400 -0.122 0.000 2.443 530 D HA 0.102 5.241 4.640 0.831 0.000 0.239 530 D C -1.841 174.185 176.300 -0.458 0.000 1.136 530 D CA -0.482 53.321 54.000 -0.328 0.000 0.879 530 D CB 0.179 40.933 40.800 -0.076 0.000 1.195 530 D HN 0.288 nan 8.370 nan 0.000 0.443 531 P HA 0.121 nan 4.420 nan 0.000 0.272 531 P C -0.592 176.436 177.300 -0.452 0.000 1.223 531 P CA -0.140 62.507 63.100 -0.754 0.000 0.784 531 P CB 1.190 31.969 31.700 -1.535 0.000 0.923 532 E N 0.709 120.704 120.200 -0.342 0.000 2.277 532 E HA 0.487 5.335 4.350 0.831 0.000 0.266 532 E C -0.588 175.715 176.600 -0.494 0.000 0.901 532 E CA -1.021 55.149 56.400 -0.383 0.000 0.782 532 E CB 1.623 31.070 29.700 -0.420 0.000 1.228 532 E HN 0.350 nan 8.360 nan 0.000 0.424 533 L N 2.293 123.144 121.223 -0.619 0.000 2.312 533 L HA 0.485 5.323 4.340 0.831 0.000 0.281 533 L C -0.973 175.323 176.870 -0.957 0.000 1.070 533 L CA -0.261 54.251 54.840 -0.547 0.000 0.805 533 L CB 0.323 42.180 42.059 -0.337 0.000 1.174 533 L HN 0.428 nan 8.230 nan 0.000 0.434 534 F N 0.632 120.377 119.950 -0.343 0.000 2.591 534 F HA 0.363 4.659 4.527 -0.385 0.000 0.309 534 F C -0.152 175.432 175.800 -0.360 0.000 1.098 534 F CA -0.685 56.984 58.000 -0.552 0.000 0.937 534 F CB 1.843 40.187 39.000 -1.094 0.000 1.250 534 F HN 0.334 nan 8.300 nan 0.000 0.447 535 Q N 3.315 123.055 119.800 -0.099 0.000 2.290 535 Q HA 0.541 5.380 4.340 0.831 0.000 0.259 535 Q C -0.731 175.400 176.000 0.218 0.000 0.941 535 Q CA -0.597 55.245 55.803 0.064 0.000 0.912 535 Q CB 1.121 29.930 28.738 0.120 0.000 1.244 535 Q HN 0.687 nan 8.270 nan 0.000 0.441 536 I N 6.354 127.084 120.570 0.268 0.000 2.683 536 I HA 0.042 4.711 4.170 0.831 0.000 0.286 536 I C -1.884 174.371 176.117 0.230 0.000 1.175 536 I CA -1.701 59.788 61.300 0.315 0.000 1.429 536 I CB 0.300 38.396 38.000 0.160 0.000 1.371 536 I HN 0.503 nan 8.210 nan 0.000 0.569 537 P HA -0.029 nan 4.420 nan 0.000 0.256 537 P C -1.951 175.415 177.300 0.111 0.000 1.173 537 P CA -0.632 62.559 63.100 0.152 0.000 0.768 537 P CB 0.025 31.789 31.700 0.106 0.000 0.758 538 P HA -0.238 nan 4.420 nan 0.000 0.217 538 P C 1.364 178.710 177.300 0.077 0.000 1.151 538 P CA 1.463 64.622 63.100 0.098 0.000 0.849 538 P CB -0.177 31.582 31.700 0.098 0.000 0.787 539 E N -0.114 120.126 120.200 0.066 0.000 2.418 539 E HA -0.107 4.742 4.350 0.831 0.000 0.197 539 E C 1.521 178.146 176.600 0.042 0.000 1.026 539 E CA 0.852 57.282 56.400 0.049 0.000 0.862 539 E CB -0.936 28.789 29.700 0.042 0.000 0.799 539 E HN 0.327 nan 8.360 nan 0.000 0.518 540 L N 0.976 122.227 121.223 0.046 0.000 2.567 540 L HA 0.144 4.983 4.340 0.831 0.000 0.225 540 L C 0.461 177.357 176.870 0.043 0.000 1.119 540 L CA -0.082 54.780 54.840 0.037 0.000 0.871 540 L CB 0.611 42.685 42.059 0.025 0.000 1.036 540 L HN -0.114 nan 8.230 nan 0.000 0.459 541 V N 2.184 122.128 119.914 0.050 0.000 2.288 541 V HA 0.145 4.764 4.120 0.831 0.000 0.266 541 V C 0.038 176.172 176.094 0.066 0.000 1.048 541 V CA -0.548 61.783 62.300 0.052 0.000 0.842 541 V CB 1.244 33.096 31.823 0.047 0.000 1.064 541 V HN 0.055 nan 8.190 nan 0.000 0.472 542 L N 5.720 126.985 121.223 0.070 0.000 2.361 542 L HA 0.430 5.268 4.340 0.831 0.000 0.278 542 L C 0.153 177.068 176.870 0.076 0.000 1.113 542 L CA 0.779 55.651 54.840 0.055 0.000 0.849 542 L CB 0.207 42.291 42.059 0.043 0.000 1.155 542 L HN 0.653 nan 8.230 nan 0.000 0.452 543 E N 3.322 123.546 120.200 0.041 0.000 2.299 543 E HA 0.629 5.478 4.350 0.831 0.000 0.265 543 E C -1.451 175.106 176.600 -0.072 0.000 0.911 543 E CA -1.044 55.382 56.400 0.044 0.000 0.789 543 E CB 2.520 32.278 29.700 0.097 0.000 1.246 543 E HN 0.387 nan 8.360 nan 0.000 0.427 544 V N 3.115 122.960 119.914 -0.115 0.000 2.443 544 V HA 0.315 4.934 4.120 0.831 0.000 0.293 544 V C -2.355 173.711 176.094 -0.047 0.000 1.021 544 V CA -1.935 60.244 62.300 -0.203 0.000 0.848 544 V CB 1.532 32.990 31.823 -0.608 0.000 0.998 544 V HN 0.544 nan 8.190 nan 0.000 0.424 545 P HA 0.264 nan 4.420 nan 0.000 0.276 545 P C -0.796 176.558 177.300 0.090 0.000 1.230 545 P CA -0.164 62.948 63.100 0.020 0.000 0.776 545 P CB 0.861 32.570 31.700 0.015 0.000 0.888 546 I N 4.644 125.317 120.570 0.172 0.000 2.312 546 I HA 0.284 4.953 4.170 0.831 0.000 0.291 546 I C 1.229 177.553 176.117 0.346 0.000 1.031 546 I CA -0.276 61.195 61.300 0.285 0.000 1.293 546 I CB 0.032 38.296 38.000 0.439 0.000 1.403 546 I HN 0.425 nan 8.210 nan 0.000 0.484 547 R N 5.499 126.152 120.500 0.254 0.000 2.912 547 R HA 0.543 5.382 4.340 0.831 0.000 0.262 547 R C -1.130 175.206 176.300 0.061 0.000 1.057 547 R CA -0.672 55.577 56.100 0.249 0.000 0.981 547 R CB 2.087 32.515 30.300 0.215 0.000 1.201 547 R HN 0.588 nan 8.270 nan 0.000 0.484 548 H N 1.121 120.083 119.070 -0.180 0.000 2.524 548 H HA 0.324 5.379 4.556 0.831 0.000 0.353 548 H C -1.819 173.213 175.328 -0.493 0.000 1.136 548 H CA -2.083 53.697 56.048 -0.446 0.000 1.193 548 H CB 2.625 32.019 29.762 -0.613 0.000 1.558 548 H HN 0.332 nan 8.280 nan 0.000 0.515 549 P HA -0.001 nan 4.420 nan 0.000 0.230 549 P C 0.388 177.392 177.300 -0.493 0.000 1.158 549 P CA 0.994 63.449 63.100 -1.075 0.000 0.769 549 P CB 0.756 31.622 31.700 -1.391 0.000 0.807 550 K N -1.741 118.486 120.400 -0.288 0.000 2.443 550 K HA 0.193 5.012 4.320 0.831 0.000 0.200 550 K C 0.474 176.963 176.600 -0.185 0.000 1.278 550 K CA -0.001 56.132 56.287 -0.257 0.000 0.925 550 K CB 0.353 32.609 32.500 -0.406 0.000 1.225 550 K HN 0.069 nan 8.250 nan 0.000 0.514 551 F N 2.654 122.501 119.950 -0.172 0.000 2.404 551 F HA 0.091 5.116 4.527 0.831 0.000 0.359 551 F C 0.836 176.309 175.800 -0.545 0.000 1.134 551 F CA -0.869 56.754 58.000 -0.628 0.000 1.160 551 F CB 0.839 39.033 39.000 -1.343 0.000 1.186 551 F HN -0.059 nan 8.300 nan 0.000 0.526 552 D N 3.527 123.845 120.400 -0.136 0.000 2.178 552 D HA -0.183 4.955 4.640 0.831 0.000 0.201 552 D C 2.052 178.364 176.300 0.020 0.000 0.980 552 D CA 1.239 55.228 54.000 -0.018 0.000 0.842 552 D CB -0.067 40.779 40.800 0.078 0.000 0.948 552 D HN 0.682 nan 8.370 nan 0.000 0.472 553 W N -0.268 121.135 121.300 0.171 0.000 2.595 553 W HA -0.015 5.143 4.660 0.831 0.000 0.257 553 W C 1.648 178.244 176.519 0.127 0.000 1.267 553 W CA -0.334 57.072 57.345 0.103 0.000 1.300 553 W CB -1.321 28.154 29.460 0.026 0.000 1.120 553 W HN -0.119 nan 8.180 nan 0.000 0.618 554 F N 3.821 123.596 119.950 -0.293 0.000 2.126 554 F HA -0.257 4.768 4.527 0.830 0.000 0.299 554 F C 2.661 178.511 175.800 0.084 0.000 1.096 554 F CA 3.177 61.095 58.000 -0.138 0.000 1.255 554 F CB -0.157 38.657 39.000 -0.309 0.000 0.997 554 F HN -0.142 nan 8.300 nan 0.000 0.479 555 K N -0.703 119.860 120.400 0.271 0.000 2.211 555 K HA -0.181 4.637 4.320 0.831 0.000 0.204 555 K C 1.176 177.851 176.600 0.125 0.000 1.047 555 K CA 1.852 58.262 56.287 0.206 0.000 0.935 555 K CB -0.546 32.052 32.500 0.164 0.000 0.728 555 K HN 0.214 nan 8.250 nan 0.000 0.452 556 D N 1.130 121.607 120.400 0.128 0.000 2.363 556 D HA -0.008 5.131 4.640 0.831 0.000 0.220 556 D C 1.653 177.986 176.300 0.056 0.000 0.994 556 D CA 0.534 54.594 54.000 0.100 0.000 0.890 556 D CB 0.083 40.959 40.800 0.127 0.000 0.906 556 D HN 0.267 nan 8.370 nan 0.000 0.530 557 L N 0.011 121.234 121.223 -0.000 0.000 2.362 557 L HA 0.005 4.844 4.340 0.831 0.000 0.219 557 L C 1.618 178.492 176.870 0.006 0.000 1.134 557 L CA 0.670 55.474 54.840 -0.059 0.000 0.807 557 L CB -0.393 41.517 42.059 -0.248 0.000 0.927 557 L HN 0.090 nan 8.230 nan 0.000 0.447 558 G N 0.532 109.355 108.800 0.038 0.000 2.198 558 G HA2 -0.283 4.176 3.960 0.831 0.000 0.260 558 G HA3 -0.283 4.176 3.960 0.831 0.000 0.260 558 G C 0.144 175.092 174.900 0.080 0.000 1.025 558 G CA -0.067 45.081 45.100 0.079 0.000 0.769 558 G HN 0.244 nan 8.290 nan 0.000 0.507 559 L N -0.315 120.918 121.223 0.016 0.000 2.395 559 L HA 0.682 5.521 4.340 0.831 0.000 0.269 559 L C 0.760 177.544 176.870 -0.143 0.000 1.133 559 L CA -0.131 54.669 54.840 -0.068 0.000 0.812 559 L CB 1.208 43.199 42.059 -0.113 0.000 1.125 559 L HN 0.497 nan 8.230 nan 0.000 0.452 560 K N 1.319 121.475 120.400 -0.408 0.000 2.555 560 K HA 0.500 5.318 4.320 0.831 0.000 0.279 560 K C -1.965 174.687 176.600 0.086 0.000 0.986 560 K CA -1.032 55.138 56.287 -0.194 0.000 0.880 560 K CB 2.352 34.659 32.500 -0.321 0.000 1.474 560 K HN 0.574 nan 8.250 nan 0.000 0.433 561 W N 2.116 123.433 121.300 0.028 0.000 3.062 561 W HA 0.367 5.529 4.660 0.837 0.000 0.336 561 W C -1.216 175.405 176.519 0.170 0.000 1.224 561 W CA -0.886 56.530 57.345 0.118 0.000 1.159 561 W CB 1.814 31.218 29.460 -0.093 0.000 1.454 561 W HN 0.707 nan 8.180 nan 0.000 0.569 562 Y N 0.128 120.411 120.300 -0.029 0.000 2.307 562 Y HA 0.557 5.610 4.550 0.838 0.000 0.324 562 Y C 0.986 177.144 175.900 0.430 0.000 1.238 562 Y CA -0.064 58.079 58.100 0.072 0.000 1.280 562 Y CB 0.315 38.675 38.460 -0.166 0.000 1.248 562 Y HN 0.442 nan 8.280 nan 0.000 0.508 563 G N 1.485 110.563 108.800 0.464 0.000 2.551 563 G HA2 -0.020 4.438 3.960 0.831 0.000 0.216 563 G HA3 -0.020 4.438 3.960 0.831 0.000 0.216 563 G C -0.253 174.998 174.900 0.585 0.000 1.137 563 G CA 0.054 45.492 45.100 0.562 0.000 0.798 563 G HN 0.531 nan 8.290 nan 0.000 0.536 564 L N 2.574 124.101 121.223 0.506 0.000 2.264 564 L HA 0.471 5.310 4.340 0.831 0.000 0.287 564 L C -2.309 174.696 176.870 0.224 0.000 1.039 564 L CA -2.663 52.356 54.840 0.298 0.000 0.829 564 L CB 1.661 43.837 42.059 0.195 0.000 1.211 564 L HN -0.170 nan 8.230 nan 0.000 0.427 565 P HA 0.365 nan 4.420 nan 0.000 0.292 565 P C -1.445 175.755 177.300 -0.167 0.000 1.326 565 P CA -0.364 62.582 63.100 -0.256 0.000 0.787 565 P CB 1.471 32.663 31.700 -0.845 0.000 0.903 566 A N 4.312 127.039 122.820 -0.155 0.000 2.522 566 A HA 0.413 5.232 4.320 0.831 0.000 0.285 566 A C -0.431 176.920 177.584 -0.387 0.000 1.198 566 A CA -0.642 51.242 52.037 -0.255 0.000 0.742 566 A CB 0.824 19.698 19.000 -0.210 0.000 1.176 566 A HN 0.292 nan 8.150 nan 0.000 0.444 567 V N 2.911 122.430 119.914 -0.658 0.000 2.508 567 V HA 0.280 4.899 4.120 0.831 0.000 0.281 567 V C 1.237 176.871 176.094 -0.766 0.000 1.041 567 V CA 1.137 62.981 62.300 -0.760 0.000 1.016 567 V CB 1.119 32.265 31.823 -1.129 0.000 0.984 567 V HN 1.110 nan 8.190 nan 0.000 0.478 568 S N 1.853 117.293 115.700 -0.434 0.000 2.666 568 S HA 0.052 5.021 4.470 0.831 0.000 0.239 568 S C 0.778 175.266 174.600 -0.187 0.000 1.031 568 S CA 0.070 58.096 58.200 -0.291 0.000 1.015 568 S CB -0.381 62.693 63.200 -0.210 0.000 0.981 568 S HN 0.907 nan 8.310 nan 0.000 0.547 569 N N 0.418 118.996 118.700 -0.203 0.000 2.203 569 N HA 0.309 5.548 4.740 0.831 0.000 0.207 569 N C 0.184 175.606 175.510 -0.147 0.000 1.130 569 N CA -0.469 52.477 53.050 -0.173 0.000 0.861 569 N CB 0.135 38.503 38.487 -0.199 0.000 1.005 569 N HN 0.283 nan 8.380 nan 0.000 0.507 570 M N 1.081 120.644 119.600 -0.061 0.000 2.613 570 M HA 0.382 5.361 4.480 0.831 0.000 0.301 570 M C -0.830 175.560 176.300 0.149 0.000 1.205 570 M CA -0.920 54.416 55.300 0.060 0.000 0.950 570 M CB 2.413 35.133 32.600 0.200 0.000 1.585 570 M HN 0.070 nan 8.290 nan 0.000 0.490 571 L N 2.253 123.581 121.223 0.176 0.000 2.313 571 L HA 0.518 5.357 4.340 0.831 0.000 0.283 571 L C -1.469 175.544 176.870 0.240 0.000 1.013 571 L CA -0.972 53.972 54.840 0.174 0.000 0.816 571 L CB 1.330 43.431 42.059 0.070 0.000 1.236 571 L HN 0.553 nan 8.230 nan 0.000 0.419 572 L N 5.111 126.485 121.223 0.252 0.000 2.260 572 L HA 0.409 5.247 4.340 0.831 0.000 0.289 572 L C -0.331 176.603 176.870 0.106 0.000 1.057 572 L CA 0.318 55.217 54.840 0.098 0.000 0.811 572 L CB 1.155 43.268 42.059 0.090 0.000 1.184 572 L HN 0.689 nan 8.230 nan 0.000 0.429 573 E N 5.900 126.084 120.200 -0.027 0.000 2.133 573 E HA 0.489 5.338 4.350 0.831 0.000 0.274 573 E C -1.404 175.146 176.600 -0.084 0.000 0.930 573 E CA -0.487 55.901 56.400 -0.021 0.000 0.770 573 E CB 0.916 30.595 29.700 -0.035 0.000 1.104 573 E HN 0.705 nan 8.360 nan 0.000 0.403 574 I N 3.290 123.815 120.570 -0.075 0.000 2.478 574 I HA 0.302 4.971 4.170 0.831 0.000 0.287 574 I C 0.706 176.602 176.117 -0.368 0.000 1.042 574 I CA -0.696 60.421 61.300 -0.305 0.000 1.067 574 I CB 2.063 39.842 38.000 -0.368 0.000 1.233 574 I HN 0.861 nan 8.210 nan 0.000 0.431 575 G N 4.188 112.734 108.800 -0.424 0.000 2.341 575 G HA2 -0.128 4.331 3.960 0.831 0.000 0.292 575 G HA3 -0.128 4.331 3.960 0.831 0.000 0.292 575 G C 1.053 176.004 174.900 0.085 0.000 1.021 575 G CA 0.831 45.883 45.100 -0.079 0.000 0.905 575 G HN 1.589 nan 8.290 nan 0.000 0.508 576 G N -2.040 106.768 108.800 0.013 0.000 2.234 576 G HA2 -0.264 4.194 3.960 0.831 0.000 0.260 576 G HA3 -0.264 4.194 3.960 0.831 0.000 0.260 576 G C 0.553 175.429 174.900 -0.040 0.000 0.987 576 G CA 0.637 45.752 45.100 0.026 0.000 0.625 576 G HN 1.319 nan 8.290 nan 0.000 0.532 577 L N 0.485 121.634 121.223 -0.123 0.000 2.395 577 L HA 0.600 5.439 4.340 0.831 0.000 0.269 577 L C 0.416 177.090 176.870 -0.327 0.000 1.133 577 L CA -0.349 54.309 54.840 -0.303 0.000 0.812 577 L CB 1.029 42.797 42.059 -0.486 0.000 1.125 577 L HN 0.153 nan 8.230 nan 0.000 0.452 578 E N 2.144 122.073 120.200 -0.452 0.000 2.185 578 E HA 0.351 5.200 4.350 0.831 0.000 0.261 578 E C -1.522 174.812 176.600 -0.442 0.000 0.879 578 E CA -0.389 55.838 56.400 -0.288 0.000 0.756 578 E CB 1.523 31.134 29.700 -0.149 0.000 1.152 578 E HN 0.265 nan 8.360 nan 0.000 0.416 579 F N 2.006 121.935 119.950 -0.035 0.000 2.293 579 F HA 0.107 5.130 4.527 0.828 0.000 0.370 579 F C 1.455 177.288 175.800 0.055 0.000 1.090 579 F CA -0.468 57.533 58.000 0.001 0.000 1.133 579 F CB 1.144 40.132 39.000 -0.020 0.000 1.360 579 F HN 0.401 nan 8.300 nan 0.000 0.489 580 S N 1.192 116.992 115.700 0.168 0.000 2.522 580 S HA 0.322 5.291 4.470 0.831 0.000 0.227 580 S C 0.743 175.445 174.600 0.170 0.000 0.986 580 S CA 0.194 58.472 58.200 0.130 0.000 0.929 580 S CB 0.109 63.355 63.200 0.077 0.000 0.769 580 S HN 0.489 nan 8.310 nan 0.000 0.529 581 A N 0.992 123.972 122.820 0.265 0.000 2.410 581 A HA 0.596 5.415 4.320 0.831 0.000 0.289 581 A C -0.108 177.717 177.584 0.402 0.000 1.200 581 A CA -0.643 51.580 52.037 0.310 0.000 0.751 581 A CB 0.265 19.463 19.000 0.330 0.000 1.161 581 A HN 1.007 nan 8.150 nan 0.000 0.459 582 C N 0.513 119.994 119.300 0.300 0.000 3.181 582 C HA 0.444 5.402 4.460 0.831 0.000 0.216 582 C C -2.824 172.305 174.990 0.232 0.000 1.834 582 C CA -1.708 57.467 59.018 0.261 0.000 1.208 582 C CB -0.419 27.510 27.740 0.316 0.000 2.103 582 C HN 0.545 nan 8.230 nan 0.000 0.579 583 P HA 0.274 nan 4.420 nan 0.000 0.264 583 P C -0.561 176.747 177.300 0.014 0.000 1.183 583 P CA 1.097 64.141 63.100 -0.092 0.000 0.763 583 P CB 0.293 31.909 31.700 -0.140 0.000 0.807 584 F N -0.200 119.678 119.950 -0.121 0.000 2.599 584 F HA 0.787 5.814 4.527 0.833 0.000 0.311 584 F C -0.624 175.083 175.800 -0.155 0.000 1.076 584 F CA -1.246 56.694 58.000 -0.100 0.000 0.937 584 F CB 1.559 40.374 39.000 -0.308 0.000 1.282 584 F HN 0.383 nan 8.300 nan 0.000 0.460 585 S N 0.138 115.925 115.700 0.146 0.000 2.556 585 S HA 0.949 5.917 4.470 0.831 0.000 0.271 585 S C -0.717 173.833 174.600 -0.084 0.000 1.135 585 S CA -0.176 58.040 58.200 0.025 0.000 0.858 585 S CB 1.515 64.821 63.200 0.177 0.000 1.114 585 S HN 1.464 nan 8.310 nan 0.000 0.468 586 G N 0.038 108.742 108.800 -0.159 0.000 3.382 586 G HA2 0.747 5.206 3.960 0.831 0.000 0.183 586 G HA3 0.747 5.206 3.960 0.831 0.000 0.183 586 G C -1.460 173.430 174.900 -0.017 0.000 1.246 586 G CA -0.292 44.644 45.100 -0.273 0.000 0.828 586 G HN 1.120 nan 8.290 nan 0.000 0.728 587 W N -1.690 119.605 121.300 -0.008 0.000 3.047 587 W HA 0.805 5.962 4.660 0.830 0.000 0.341 587 W C -1.581 174.929 176.519 -0.014 0.000 1.225 587 W CA -2.159 55.194 57.345 0.014 0.000 1.150 587 W CB 0.474 29.989 29.460 0.093 0.000 1.470 587 W HN 0.440 nan 8.180 nan 0.000 0.578 588 Y N 2.240 122.728 120.300 0.314 0.000 2.301 588 Y HA 0.347 5.396 4.550 0.831 0.000 0.328 588 Y C 0.884 176.840 175.900 0.093 0.000 1.242 588 Y CA -0.891 57.260 58.100 0.085 0.000 1.323 588 Y CB 1.454 39.854 38.460 -0.099 0.000 1.266 588 Y HN 0.370 nan 8.280 nan 0.000 0.527 589 M N 2.129 121.869 119.600 0.234 0.000 2.264 589 M HA 0.297 5.276 4.480 0.831 0.000 0.352 589 M C 1.087 177.376 176.300 -0.018 0.000 1.173 589 M CA 0.025 55.395 55.300 0.116 0.000 1.075 589 M CB 1.214 33.865 32.600 0.085 0.000 1.621 589 M HN 0.913 nan 8.290 nan 0.000 0.457 590 G N 1.322 110.080 108.800 -0.071 0.000 2.469 590 G HA2 -0.271 4.187 3.960 0.831 0.000 0.219 590 G HA3 -0.271 4.187 3.960 0.831 0.000 0.219 590 G C 1.186 175.934 174.900 -0.253 0.000 1.150 590 G CA 1.619 46.594 45.100 -0.209 0.000 0.763 590 G HN 0.883 nan 8.290 nan 0.000 0.561 591 T N -0.685 113.763 114.554 -0.176 0.000 2.849 591 T HA -0.074 4.775 4.350 0.831 0.000 0.270 591 T C 1.929 176.465 174.700 -0.274 0.000 1.066 591 T CA 1.664 63.618 62.100 -0.243 0.000 1.130 591 T CB -0.316 68.370 68.868 -0.303 0.000 0.864 591 T HN 0.525 nan 8.240 nan 0.000 0.481 592 E N 0.862 120.913 120.200 -0.248 0.000 2.118 592 E HA -0.056 4.792 4.350 0.831 0.000 0.195 592 E C 2.070 178.357 176.600 -0.522 0.000 0.992 592 E CA 1.432 57.681 56.400 -0.252 0.000 0.804 592 E CB -0.312 29.377 29.700 -0.018 0.000 0.741 592 E HN 0.612 nan 8.360 nan 0.000 0.458 593 I N 0.058 120.146 120.570 -0.803 0.000 2.270 593 I HA -0.051 4.618 4.170 0.831 0.000 0.239 593 I C 2.552 178.082 176.117 -0.978 0.000 1.080 593 I CA 0.972 61.517 61.300 -1.258 0.000 1.383 593 I CB -0.382 36.742 38.000 -1.461 0.000 1.097 593 I HN 0.091 nan 8.210 nan 0.000 0.420 594 G N 0.257 108.712 108.800 -0.575 0.000 2.448 594 G HA2 -0.065 4.394 3.960 0.831 0.000 0.218 594 G HA3 -0.065 4.394 3.960 0.831 0.000 0.218 594 G C 1.559 176.399 174.900 -0.100 0.000 1.135 594 G CA 0.684 45.652 45.100 -0.220 0.000 0.784 594 G HN 0.207 nan 8.290 nan 0.000 0.543 595 V N -0.049 119.755 119.914 -0.184 0.000 2.490 595 V HA 0.114 4.733 4.120 0.831 0.000 0.238 595 V C 2.541 178.565 176.094 -0.118 0.000 1.056 595 V CA 1.375 63.599 62.300 -0.127 0.000 1.075 595 V CB -0.264 31.456 31.823 -0.171 0.000 0.746 595 V HN 0.310 nan 8.190 nan 0.000 0.479 596 R N 0.635 121.027 120.500 -0.179 0.000 2.056 596 R HA -0.110 4.728 4.340 0.831 0.000 0.227 596 R C 2.183 178.420 176.300 -0.106 0.000 1.149 596 R CA 1.949 57.965 56.100 -0.140 0.000 0.937 596 R CB -0.311 29.894 30.300 -0.158 0.000 0.835 596 R HN 0.470 nan 8.270 nan 0.000 0.430 597 N N -0.114 118.431 118.700 -0.259 0.000 2.188 597 N HA -0.161 5.077 4.740 0.831 0.000 0.184 597 N C 1.621 177.175 175.510 0.074 0.000 1.018 597 N CA 1.375 54.288 53.050 -0.228 0.000 0.858 597 N CB -0.322 37.624 38.487 -0.902 0.000 0.989 597 N HN 0.446 nan 8.380 nan 0.000 0.426 598 Y N -0.816 119.401 120.300 -0.138 0.000 2.397 598 Y HA 0.024 5.072 4.550 0.830 0.000 0.292 598 Y C 1.743 177.694 175.900 0.084 0.000 1.115 598 Y CA 0.165 58.274 58.100 0.015 0.000 1.208 598 Y CB 0.388 38.833 38.460 -0.026 0.000 1.046 598 Y HN 0.082 nan 8.280 nan 0.000 0.552 599 C N -1.220 118.190 119.300 0.185 0.000 3.364 599 C HA 0.159 5.118 4.460 0.831 0.000 0.340 599 C C 0.170 175.205 174.990 0.074 0.000 1.336 599 C CA -0.685 58.405 59.018 0.121 0.000 1.778 599 C CB -0.461 27.328 27.740 0.082 0.000 2.398 599 C HN 0.222 nan 8.230 nan 0.000 0.667 600 D N 2.035 122.469 120.400 0.057 0.000 2.525 600 D HA -0.058 5.081 4.640 0.831 0.000 0.235 600 D C 1.149 177.485 176.300 0.061 0.000 1.137 600 D CA 0.482 54.506 54.000 0.040 0.000 0.868 600 D CB 0.333 41.152 40.800 0.032 0.000 1.180 600 D HN 0.260 nan 8.370 nan 0.000 0.465 601 N N 1.007 119.732 118.700 0.042 0.000 2.149 601 N HA -0.182 5.057 4.740 0.831 0.000 0.188 601 N C 0.949 176.486 175.510 0.044 0.000 1.019 601 N CA 1.176 54.253 53.050 0.045 0.000 0.857 601 N CB 0.155 38.663 38.487 0.033 0.000 0.997 601 N HN 0.361 nan 8.380 nan 0.000 0.426 602 S N -0.536 115.188 115.700 0.041 0.000 2.634 602 S HA 0.263 5.232 4.470 0.831 0.000 0.221 602 S C 0.964 175.591 174.600 0.045 0.000 0.952 602 S CA -0.464 57.759 58.200 0.037 0.000 0.930 602 S CB 0.537 63.759 63.200 0.037 0.000 0.780 602 S HN 0.097 nan 8.310 nan 0.000 0.498 603 R N 0.231 120.774 120.500 0.071 0.000 3.006 603 R HA 0.404 5.243 4.340 0.831 0.000 0.150 603 R C 0.644 176.994 176.300 0.084 0.000 1.285 603 R CA -0.558 55.609 56.100 0.112 0.000 0.813 603 R CB -0.999 29.425 30.300 0.207 0.000 1.582 603 R HN 0.285 nan 8.270 nan 0.000 0.441 604 Y N 1.596 122.014 120.300 0.196 0.000 2.509 604 Y HA 0.015 5.063 4.550 0.829 0.000 0.293 604 Y C 0.680 176.646 175.900 0.111 0.000 1.133 604 Y CA 1.057 59.263 58.100 0.177 0.000 1.283 604 Y CB -0.194 38.434 38.460 0.279 0.000 1.001 604 Y HN 0.544 nan 8.280 nan 0.000 0.555 605 N N 1.040 119.879 118.700 0.230 0.000 2.696 605 N HA -0.220 5.019 4.740 0.831 0.000 0.256 605 N C 0.462 176.053 175.510 0.135 0.000 1.031 605 N CA 0.398 53.535 53.050 0.145 0.000 0.730 605 N CB -1.020 37.523 38.487 0.094 0.000 0.894 605 N HN 0.634 nan 8.380 nan 0.000 0.544 606 I N -2.736 117.921 120.570 0.145 0.000 3.883 606 I HA 0.078 4.746 4.170 0.831 0.000 0.326 606 I C 1.778 177.963 176.117 0.114 0.000 1.283 606 I CA -0.426 60.933 61.300 0.098 0.000 1.161 606 I CB -0.031 37.986 38.000 0.029 0.000 1.012 606 I HN 0.195 nan 8.210 nan 0.000 0.421 607 L N 1.274 122.586 121.223 0.149 0.000 1.990 607 L HA -0.205 4.633 4.340 0.831 0.000 0.213 607 L C 2.696 179.723 176.870 0.263 0.000 1.072 607 L CA 1.940 56.899 54.840 0.198 0.000 0.755 607 L CB -0.511 41.650 42.059 0.170 0.000 0.889 607 L HN 0.375 nan 8.230 nan 0.000 0.432 608 E N -0.184 120.161 120.200 0.241 0.000 2.070 608 E HA -0.273 4.575 4.350 0.831 0.000 0.197 608 E C 2.013 178.628 176.600 0.026 0.000 1.004 608 E CA 1.720 58.214 56.400 0.156 0.000 0.805 608 E CB -0.088 29.666 29.700 0.090 0.000 0.744 608 E HN 0.593 nan 8.360 nan 0.000 0.451 609 E N 0.219 120.427 120.200 0.014 0.000 2.110 609 E HA -0.148 4.701 4.350 0.831 0.000 0.193 609 E C 2.224 178.773 176.600 -0.086 0.000 0.988 609 E CA 1.092 57.459 56.400 -0.054 0.000 0.804 609 E CB 0.022 29.693 29.700 -0.049 0.000 0.745 609 E HN 0.068 nan 8.360 nan 0.000 0.458 610 V N 1.548 121.466 119.914 0.006 0.000 2.270 610 V HA -0.248 4.371 4.120 0.831 0.000 0.245 610 V C 2.397 178.498 176.094 0.012 0.000 1.043 610 V CA 1.811 64.151 62.300 0.066 0.000 1.014 610 V CB -0.794 31.170 31.823 0.234 0.000 0.645 610 V HN 0.328 nan 8.190 nan 0.000 0.447 611 A N -0.355 122.519 122.820 0.089 0.000 1.940 611 A HA -0.284 4.535 4.320 0.831 0.000 0.219 611 A C 2.299 179.801 177.584 -0.137 0.000 1.176 611 A CA 2.209 54.291 52.037 0.076 0.000 0.631 611 A CB -0.495 18.662 19.000 0.262 0.000 0.814 611 A HN 0.544 nan 8.150 nan 0.000 0.446 612 K N -0.506 119.771 120.400 -0.205 0.000 2.026 612 K HA -0.118 4.701 4.320 0.831 0.000 0.208 612 K C 2.004 178.373 176.600 -0.385 0.000 1.048 612 K CA 1.403 57.524 56.287 -0.277 0.000 0.929 612 K CB -0.105 32.250 32.500 -0.242 0.000 0.713 612 K HN 0.236 nan 8.250 nan 0.000 0.439 613 K N 0.349 120.418 120.400 -0.551 0.000 2.211 613 K HA -0.033 4.786 4.320 0.831 0.000 0.203 613 K C 1.869 177.817 176.600 -1.088 0.000 1.050 613 K CA 1.102 56.772 56.287 -1.029 0.000 0.945 613 K CB -0.001 31.507 32.500 -1.654 0.000 0.732 613 K HN 0.260 nan 8.250 nan 0.000 0.451 614 M N 0.157 119.367 119.600 -0.650 0.000 2.562 614 M HA -0.077 4.901 4.480 0.831 0.000 0.257 614 M C -0.203 175.949 176.300 -0.247 0.000 1.099 614 M CA 0.415 55.496 55.300 -0.365 0.000 1.099 614 M CB -0.283 32.239 32.600 -0.131 0.000 1.427 614 M HN 0.038 nan 8.290 nan 0.000 0.489 615 D N 1.700 121.939 120.400 -0.268 0.000 2.689 615 D HA -0.155 4.984 4.640 0.831 0.000 0.237 615 D C -0.893 175.335 176.300 -0.121 0.000 1.148 615 D CA 0.401 54.286 54.000 -0.192 0.000 0.656 615 D CB -0.864 39.833 40.800 -0.172 0.000 1.050 615 D HN 0.294 nan 8.370 nan 0.000 0.426 616 L N 0.082 121.242 121.223 -0.106 0.000 2.418 616 L HA 0.310 5.149 4.340 0.831 0.000 0.265 616 L C 0.980 177.784 176.870 -0.110 0.000 1.143 616 L CA -0.726 54.090 54.840 -0.039 0.000 0.809 616 L CB 0.571 42.674 42.059 0.074 0.000 1.124 616 L HN 0.078 nan 8.230 nan 0.000 0.456 617 D N 2.163 122.532 120.400 -0.052 0.000 2.348 617 D HA 0.092 5.230 4.640 0.831 0.000 0.259 617 D C 0.369 176.553 176.300 -0.193 0.000 1.296 617 D CA 0.402 54.349 54.000 -0.089 0.000 0.931 617 D CB 0.670 41.465 40.800 -0.008 0.000 1.067 617 D HN 0.340 nan 8.370 nan 0.000 0.503 618 M N 2.896 122.229 119.600 -0.445 0.000 2.493 618 M HA 0.175 5.153 4.480 0.831 0.000 0.244 618 M C 1.662 177.724 176.300 -0.397 0.000 1.182 618 M CA -0.175 54.562 55.300 -0.938 0.000 0.981 618 M CB 0.466 32.339 32.600 -1.212 0.000 1.551 618 M HN 0.241 nan 8.290 nan 0.000 0.476 619 R N 1.245 121.651 120.500 -0.157 0.000 2.073 619 R HA -0.001 4.838 4.340 0.831 0.000 0.229 619 R C -0.011 176.322 176.300 0.055 0.000 1.120 619 R CA 1.021 57.093 56.100 -0.047 0.000 0.967 619 R CB 0.207 30.488 30.300 -0.031 0.000 0.862 619 R HN 0.299 nan 8.270 nan 0.000 0.436 620 K N -0.882 119.596 120.400 0.130 0.000 2.375 620 K HA 0.202 5.021 4.320 0.831 0.000 0.249 620 K C 0.507 177.273 176.600 0.277 0.000 0.942 620 K CA -0.341 56.044 56.287 0.164 0.000 0.806 620 K CB 1.879 34.441 32.500 0.104 0.000 1.227 620 K HN -0.123 nan 8.250 nan 0.000 0.430 621 T N -2.618 112.059 114.554 0.203 0.000 2.915 621 T HA -0.183 4.666 4.350 0.831 0.000 0.269 621 T C 1.712 176.445 174.700 0.055 0.000 1.071 621 T CA 1.520 63.691 62.100 0.118 0.000 1.132 621 T CB -0.364 68.521 68.868 0.029 0.000 0.878 621 T HN 0.573 nan 8.240 nan 0.000 0.479 622 S N 1.926 117.673 115.700 0.077 0.000 2.561 622 S HA -0.014 4.955 4.470 0.831 0.000 0.225 622 S C 2.080 176.720 174.600 0.067 0.000 0.977 622 S CA 0.586 58.815 58.200 0.050 0.000 0.926 622 S CB -0.739 62.487 63.200 0.043 0.000 0.769 622 S HN 0.727 nan 8.310 nan 0.000 0.533 623 S N 1.937 117.711 115.700 0.123 0.000 2.555 623 S HA 0.154 5.123 4.470 0.831 0.000 0.230 623 S C 0.995 175.667 174.600 0.119 0.000 0.978 623 S CA 0.299 58.582 58.200 0.138 0.000 0.934 623 S CB -1.081 62.243 63.200 0.206 0.000 0.766 623 S HN 0.660 nan 8.310 nan 0.000 0.533 624 L N 0.637 121.892 121.223 0.052 0.000 3.737 624 L HA -0.188 4.650 4.340 0.831 0.000 0.418 624 L C 1.691 178.551 176.870 -0.016 0.000 1.216 624 L CA 0.709 55.523 54.840 -0.042 0.000 0.915 624 L CB -2.597 39.453 42.059 -0.015 0.000 1.834 624 L HN 0.732 nan 8.230 nan 0.000 0.943 625 W N 0.116 121.431 121.300 0.024 0.000 2.342 625 W HA -0.171 4.988 4.660 0.831 0.000 0.297 625 W C 1.760 178.301 176.519 0.036 0.000 1.213 625 W CA 1.403 58.764 57.345 0.026 0.000 1.251 625 W CB -0.731 28.736 29.460 0.010 0.000 1.136 625 W HN 0.277 nan 8.180 nan 0.000 0.526 626 K N 1.026 120.953 120.400 -0.788 0.000 2.057 626 K HA -0.179 4.640 4.320 0.831 0.000 0.207 626 K C 1.540 178.010 176.600 -0.217 0.000 1.049 626 K CA 2.450 58.343 56.287 -0.658 0.000 0.931 626 K CB -0.374 31.587 32.500 -0.898 0.000 0.714 626 K HN 0.069 nan 8.250 nan 0.000 0.440 627 D N 0.475 120.768 120.400 -0.179 0.000 2.144 627 D HA -0.133 5.006 4.640 0.831 0.000 0.200 627 D C 1.999 178.311 176.300 0.019 0.000 0.978 627 D CA 0.965 54.925 54.000 -0.067 0.000 0.833 627 D CB 0.033 40.797 40.800 -0.059 0.000 0.961 627 D HN 0.203 nan 8.370 nan 0.000 0.470 628 Q N 0.300 120.137 119.800 0.061 0.000 2.020 628 Q HA -0.120 4.719 4.340 0.831 0.000 0.202 628 Q C 2.358 178.463 176.000 0.175 0.000 0.982 628 Q CA 1.391 57.271 55.803 0.129 0.000 0.838 628 Q CB -0.232 28.601 28.738 0.158 0.000 0.899 628 Q HN 0.306 nan 8.270 nan 0.000 0.423 629 A N 0.934 123.871 122.820 0.196 0.000 1.940 629 A HA -0.196 4.623 4.320 0.831 0.000 0.219 629 A C 2.067 179.780 177.584 0.214 0.000 1.176 629 A CA 1.216 53.400 52.037 0.245 0.000 0.631 629 A CB -0.680 18.484 19.000 0.274 0.000 0.814 629 A HN 0.342 nan 8.150 nan 0.000 0.446 630 L N -0.009 121.292 121.223 0.130 0.000 2.012 630 L HA -0.155 4.684 4.340 0.831 0.000 0.210 630 L C 2.439 179.374 176.870 0.109 0.000 1.073 630 L CA 2.107 57.004 54.840 0.096 0.000 0.748 630 L CB -0.557 41.515 42.059 0.020 0.000 0.891 630 L HN 0.175 nan 8.230 nan 0.000 0.431 631 V N -0.186 119.795 119.914 0.110 0.000 2.295 631 V HA -0.248 4.370 4.120 0.831 0.000 0.246 631 V C 2.630 178.813 176.094 0.149 0.000 1.049 631 V CA 1.879 64.248 62.300 0.114 0.000 1.024 631 V CB -0.752 31.138 31.823 0.111 0.000 0.648 631 V HN 0.472 nan 8.190 nan 0.000 0.447 632 E N -0.044 120.288 120.200 0.220 0.000 2.110 632 E HA -0.164 4.685 4.350 0.831 0.000 0.193 632 E C 2.154 178.900 176.600 0.245 0.000 0.988 632 E CA 1.302 57.883 56.400 0.303 0.000 0.804 632 E CB -0.326 29.627 29.700 0.422 0.000 0.745 632 E HN 0.587 nan 8.360 nan 0.000 0.458 633 I N 1.704 122.438 120.570 0.273 0.000 2.226 633 I HA -0.263 4.406 4.170 0.831 0.000 0.245 633 I C 2.115 178.320 176.117 0.148 0.000 1.100 633 I CA 0.934 62.413 61.300 0.299 0.000 1.374 633 I CB -0.277 37.944 38.000 0.368 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.721 119.480 118.700 0.098 0.000 2.270 634 N HA -0.058 5.181 4.740 0.831 0.000 0.181 634 N C 1.999 177.513 175.510 0.007 0.000 1.016 634 N CA 1.155 54.224 53.050 0.031 0.000 0.870 634 N CB 0.030 38.527 38.487 0.017 0.000 0.979 634 N HN 0.349 nan 8.380 nan 0.000 0.431 635 I N 1.421 121.991 120.570 -0.001 0.000 2.226 635 I HA -0.250 4.419 4.170 0.831 0.000 0.245 635 I C 2.418 178.431 176.117 -0.172 0.000 1.100 635 I CA 0.933 62.174 61.300 -0.097 0.000 1.374 635 I CB -0.175 37.721 38.000 -0.175 0.000 1.057 635 I HN 0.066 nan 8.210 nan 0.000 0.413 636 A N 0.079 122.769 122.820 -0.217 0.000 1.898 636 A HA -0.125 4.693 4.320 0.831 0.000 0.216 636 A C 2.416 179.984 177.584 -0.027 0.000 1.181 636 A CA 1.420 53.295 52.037 -0.271 0.000 0.620 636 A CB -0.884 17.687 19.000 -0.715 0.000 0.819 636 A HN 0.221 nan 8.150 nan 0.000 0.442 637 V N 0.202 120.124 119.914 0.014 0.000 2.255 637 V HA -0.294 4.325 4.120 0.831 0.000 0.247 637 V C 2.599 178.724 176.094 0.051 0.000 1.051 637 V CA 2.188 64.518 62.300 0.050 0.000 1.018 637 V CB -0.783 30.981 31.823 -0.099 0.000 0.641 637 V HN 0.580 nan 8.190 nan 0.000 0.445 638 L N -1.454 119.766 121.223 -0.003 0.000 2.046 638 L HA -0.207 4.632 4.340 0.831 0.000 0.208 638 L C 2.489 179.408 176.870 0.082 0.000 1.077 638 L CA 2.018 56.867 54.840 0.016 0.000 0.747 638 L CB -0.730 41.331 42.059 0.004 0.000 0.896 638 L HN 0.427 nan 8.230 nan 0.000 0.432 639 Y N 0.439 120.703 120.300 -0.060 0.000 2.181 639 Y HA -0.259 4.790 4.550 0.832 0.000 0.288 639 Y C 2.712 178.606 175.900 -0.010 0.000 1.146 639 Y CA 1.705 59.759 58.100 -0.077 0.000 1.164 639 Y CB -0.197 38.150 38.460 -0.190 0.000 0.982 639 Y HN 0.066 nan 8.280 nan 0.000 0.515 640 S N 0.085 115.769 115.700 -0.026 0.000 2.355 640 S HA -0.149 4.819 4.470 0.831 0.000 0.222 640 S C 1.754 176.329 174.600 -0.042 0.000 1.031 640 S CA 1.465 59.631 58.200 -0.057 0.000 0.993 640 S CB -0.707 62.568 63.200 0.125 0.000 0.859 640 S HN 0.439 nan 8.310 nan 0.000 0.453 641 F N 2.034 121.928 119.950 -0.094 0.000 2.102 641 F HA -0.099 4.927 4.527 0.830 0.000 0.298 641 F C 2.676 178.416 175.800 -0.100 0.000 1.105 641 F CA 1.148 59.111 58.000 -0.061 0.000 1.239 641 F CB -0.700 38.291 39.000 -0.015 0.000 0.991 641 F HN 0.210 nan 8.300 nan 0.000 0.474 642 Q N -0.736 119.097 119.800 0.055 0.000 2.124 642 Q HA -0.166 4.673 4.340 0.831 0.000 0.202 642 Q C 2.326 178.237 176.000 -0.147 0.000 0.977 642 Q CA 1.819 57.593 55.803 -0.048 0.000 0.850 642 Q CB -0.390 28.319 28.738 -0.049 0.000 0.901 642 Q HN 0.257 nan 8.270 nan 0.000 0.429 643 S N 0.829 116.359 115.700 -0.285 0.000 2.423 643 S HA -0.092 4.877 4.470 0.831 0.000 0.231 643 S C 0.807 175.287 174.600 -0.200 0.000 1.014 643 S CA 1.009 59.015 58.200 -0.324 0.000 0.965 643 S CB 0.018 62.879 63.200 -0.565 0.000 0.785 643 S HN 0.311 nan 8.310 nan 0.000 0.495 644 D N 0.447 120.739 120.400 -0.181 0.000 2.340 644 D HA 0.187 5.325 4.640 0.831 0.000 0.217 644 D C -0.013 176.216 176.300 -0.118 0.000 1.081 644 D CA 0.128 54.038 54.000 -0.150 0.000 0.842 644 D CB 0.063 40.751 40.800 -0.188 0.000 0.934 644 D HN -0.004 nan 8.370 nan 0.000 0.511 645 K N -0.457 119.884 120.400 -0.098 0.000 3.148 645 K HA -0.126 4.693 4.320 0.831 0.000 0.267 645 K C -0.969 175.596 176.600 -0.058 0.000 0.996 645 K CA 0.196 56.441 56.287 -0.071 0.000 0.737 645 K CB -1.743 30.716 32.500 -0.067 0.000 1.308 645 K HN 0.021 nan 8.250 nan 0.000 0.470 646 V N 0.934 120.823 119.914 -0.041 0.000 2.398 646 V HA 0.244 4.862 4.120 0.831 0.000 0.286 646 V C 0.726 176.900 176.094 0.133 0.000 1.026 646 V CA -0.825 61.484 62.300 0.015 0.000 0.868 646 V CB 1.937 33.693 31.823 -0.112 0.000 0.982 646 V HN 0.335 nan 8.190 nan 0.000 0.443 647 T N 6.571 121.163 114.554 0.064 0.000 2.905 647 T HA 0.337 5.185 4.350 0.831 0.000 0.299 647 T C -0.241 174.530 174.700 0.117 0.000 1.024 647 T CA 0.948 63.015 62.100 -0.055 0.000 1.151 647 T CB -0.012 68.672 68.868 -0.307 0.000 0.987 647 T HN 0.575 nan 8.240 nan 0.000 0.535 648 I N 2.567 123.153 120.570 0.027 0.000 2.918 648 I HA 0.620 5.289 4.170 0.831 0.000 0.301 648 I C -1.478 174.675 176.117 0.061 0.000 1.312 648 I CA -0.992 60.365 61.300 0.095 0.000 1.007 648 I CB 1.956 39.947 38.000 -0.014 0.000 1.281 648 I HN 0.436 nan 8.210 nan 0.000 0.440 649 V N 5.301 125.313 119.914 0.163 0.000 2.604 649 V HA 0.487 5.105 4.120 0.831 0.000 0.305 649 V C -1.043 175.108 176.094 0.095 0.000 1.043 649 V CA -0.274 62.114 62.300 0.147 0.000 0.888 649 V CB 2.152 34.144 31.823 0.282 0.000 0.995 649 V HN 0.878 nan 8.190 nan 0.000 0.429 650 D N 3.919 124.353 120.400 0.056 0.000 2.358 650 D HA 0.174 5.312 4.640 0.831 0.000 0.244 650 D C 1.227 177.527 176.300 -0.001 0.000 1.163 650 D CA 0.131 54.147 54.000 0.027 0.000 0.945 650 D CB 0.489 41.277 40.800 -0.021 0.000 1.152 650 D HN 0.728 nan 8.370 nan 0.000 0.451 651 H N -0.058 118.950 119.070 -0.103 0.000 2.491 651 H HA -0.114 4.941 4.556 0.831 0.000 0.290 651 H C 0.957 176.184 175.328 -0.168 0.000 1.050 651 H CA 1.157 57.108 56.048 -0.161 0.000 1.309 651 H CB -0.522 29.090 29.762 -0.250 0.000 1.392 651 H HN 0.518 nan 8.280 nan 0.000 0.554 652 H N 0.966 119.842 119.070 -0.324 0.000 2.299 652 H HA -0.088 4.967 4.556 0.831 0.000 0.302 652 H C 2.523 177.832 175.328 -0.032 0.000 1.078 652 H CA 1.543 57.497 56.048 -0.157 0.000 1.323 652 H CB -0.225 29.411 29.762 -0.210 0.000 1.381 652 H HN 0.428 nan 8.280 nan 0.000 0.498 653 S N 0.788 116.542 115.700 0.090 0.000 2.356 653 S HA -0.136 4.833 4.470 0.831 0.000 0.223 653 S C 2.446 177.117 174.600 0.117 0.000 1.032 653 S CA 1.310 59.565 58.200 0.092 0.000 1.005 653 S CB -0.329 62.914 63.200 0.072 0.000 0.867 653 S HN 0.448 nan 8.310 nan 0.000 0.449 654 A N 1.062 123.953 122.820 0.119 0.000 1.902 654 A HA -0.064 4.755 4.320 0.831 0.000 0.217 654 A C 2.554 180.240 177.584 0.172 0.000 1.181 654 A CA 2.444 54.572 52.037 0.153 0.000 0.623 654 A CB -1.712 17.370 19.000 0.137 0.000 0.818 654 A HN 0.826 nan 8.150 nan 0.000 0.443 655 T N -2.159 112.481 114.554 0.142 0.000 2.857 655 T HA -0.124 4.725 4.350 0.831 0.000 0.266 655 T C 1.756 176.589 174.700 0.221 0.000 1.048 655 T CA 1.368 63.577 62.100 0.181 0.000 1.139 655 T CB -0.356 68.586 68.868 0.123 0.000 0.874 655 T HN 0.604 nan 8.240 nan 0.000 0.455 656 E N 1.654 121.955 120.200 0.170 0.000 2.085 656 E HA -0.216 4.632 4.350 0.831 0.000 0.194 656 E C 2.420 179.110 176.600 0.149 0.000 0.994 656 E CA 1.689 58.177 56.400 0.147 0.000 0.801 656 E CB -0.244 29.524 29.700 0.113 0.000 0.743 656 E HN 0.742 nan 8.360 nan 0.000 0.453 657 S N -0.062 115.738 115.700 0.167 0.000 2.368 657 S HA -0.184 4.784 4.470 0.831 0.000 0.225 657 S C 1.941 176.665 174.600 0.207 0.000 1.030 657 S CA 0.975 59.274 58.200 0.165 0.000 0.999 657 S CB -0.708 62.594 63.200 0.169 0.000 0.844 657 S HN 0.421 nan 8.310 nan 0.000 0.459 658 F N 2.498 122.520 119.950 0.120 0.000 2.134 658 F HA 0.044 5.070 4.527 0.831 0.000 0.299 658 F C 2.043 177.938 175.800 0.159 0.000 1.097 658 F CA 0.978 59.069 58.000 0.151 0.000 1.264 658 F CB -0.333 38.739 39.000 0.120 0.000 1.001 658 F HN 0.116 nan 8.300 nan 0.000 0.479 659 I N 0.774 121.405 120.570 0.100 0.000 2.208 659 I HA -0.312 4.357 4.170 0.831 0.000 0.245 659 I C 2.446 178.526 176.117 -0.061 0.000 1.097 659 I CA 1.525 62.821 61.300 -0.007 0.000 1.363 659 I CB -1.317 36.740 38.000 0.096 0.000 1.051 659 I HN 0.240 nan 8.210 nan 0.000 0.413 660 K N -0.023 120.381 120.400 0.007 0.000 2.057 660 K HA -0.265 4.554 4.320 0.831 0.000 0.207 660 K C 2.330 178.926 176.600 -0.007 0.000 1.049 660 K CA 1.631 57.924 56.287 0.011 0.000 0.931 660 K CB -0.207 32.321 32.500 0.048 0.000 0.714 660 K HN 0.292 nan 8.250 nan 0.000 0.440 661 H N 0.798 119.795 119.070 -0.120 0.000 2.321 661 H HA -0.135 4.920 4.556 0.832 0.000 0.300 661 H C 2.090 177.286 175.328 -0.221 0.000 1.087 661 H CA 2.406 58.365 56.048 -0.148 0.000 1.319 661 H CB -0.219 29.453 29.762 -0.149 0.000 1.379 661 H HN 0.208 nan 8.280 nan 0.000 0.501 662 M N 0.223 119.505 119.600 -0.531 0.000 2.080 662 M HA -0.196 4.783 4.480 0.831 0.000 0.260 662 M C 1.905 178.139 176.300 -0.110 0.000 1.068 662 M CA 2.258 57.292 55.300 -0.443 0.000 1.109 662 M CB -0.058 32.267 32.600 -0.459 0.000 1.342 662 M HN 0.436 nan 8.290 nan 0.000 0.405 663 E N 0.250 120.391 120.200 -0.099 0.000 2.077 663 E HA -0.201 4.647 4.350 0.831 0.000 0.193 663 E C 1.744 178.334 176.600 -0.017 0.000 0.989 663 E CA 1.375 57.757 56.400 -0.030 0.000 0.800 663 E CB -0.282 29.390 29.700 -0.047 0.000 0.746 663 E HN 0.610 nan 8.360 nan 0.000 0.452 664 N N 1.009 119.666 118.700 -0.071 0.000 2.069 664 N HA -0.171 5.068 4.740 0.831 0.000 0.191 664 N C 1.682 177.136 175.510 -0.093 0.000 1.031 664 N CA 1.021 54.037 53.050 -0.057 0.000 0.852 664 N CB -0.216 38.252 38.487 -0.031 0.000 1.018 664 N HN 0.186 nan 8.380 nan 0.000 0.423 665 E N 0.237 120.300 120.200 -0.228 0.000 2.077 665 E HA -0.145 4.704 4.350 0.831 0.000 0.193 665 E C 2.022 178.492 176.600 -0.218 0.000 0.989 665 E CA 0.779 57.009 56.400 -0.283 0.000 0.800 665 E CB -0.494 28.907 29.700 -0.499 0.000 0.746 665 E HN 0.499 nan 8.360 nan 0.000 0.452 666 Y N 1.464 121.666 120.300 -0.163 0.000 2.128 666 Y HA -0.229 4.819 4.550 0.831 0.000 0.284 666 Y C 2.704 178.555 175.900 -0.081 0.000 1.154 666 Y CA 2.191 60.228 58.100 -0.104 0.000 1.149 666 Y CB -0.190 38.217 38.460 -0.089 0.000 0.976 666 Y HN 0.107 nan 8.280 nan 0.000 0.505 667 R N -1.273 119.270 120.500 0.073 0.000 2.093 667 R HA -0.066 4.772 4.340 0.831 0.000 0.224 667 R C 1.786 178.083 176.300 -0.005 0.000 1.101 667 R CA 1.774 57.893 56.100 0.031 0.000 0.979 667 R CB -1.155 29.159 30.300 0.023 0.000 0.877 667 R HN 0.281 nan 8.270 nan 0.000 0.441 668 C N -0.299 118.986 119.300 -0.025 0.000 2.551 668 C HA 0.324 5.283 4.460 0.831 0.000 0.277 668 C C 2.395 177.355 174.990 -0.050 0.000 1.349 668 C CA -0.072 58.931 59.018 -0.025 0.000 1.750 668 C CB -0.458 27.280 27.740 -0.003 0.000 2.058 668 C HN 0.528 nan 8.230 nan 0.000 0.518 669 R N -0.190 120.253 120.500 -0.096 0.000 2.394 669 R HA 0.245 5.084 4.340 0.831 0.000 0.220 669 R C 1.427 177.631 176.300 -0.161 0.000 0.887 669 R CA 0.883 56.907 56.100 -0.126 0.000 1.034 669 R CB 0.406 30.605 30.300 -0.168 0.000 1.179 669 R HN 0.456 nan 8.270 nan 0.000 0.561 670 G N -0.108 108.587 108.800 -0.175 0.000 2.141 670 G HA2 -0.173 4.285 3.960 0.831 0.000 0.242 670 G HA3 -0.173 4.285 3.960 0.831 0.000 0.242 670 G C 0.141 174.820 174.900 -0.368 0.000 0.982 670 G CA 0.077 45.058 45.100 -0.199 0.000 0.662 670 G HN 0.793 nan 8.290 nan 0.000 0.527 671 G N -2.389 106.044 108.800 -0.611 0.000 2.337 671 G HA2 0.531 4.990 3.960 0.831 0.000 0.298 671 G HA3 0.531 4.990 3.960 0.831 0.000 0.298 671 G C -0.874 173.594 174.900 -0.720 0.000 1.335 671 G CA 0.406 44.860 45.100 -1.077 0.000 0.875 671 G HN 1.870 nan 8.290 nan 0.000 0.579 672 C N 2.285 121.235 119.300 -0.583 0.000 2.982 672 C HA 0.662 5.620 4.460 0.831 0.000 0.372 672 C C -2.520 172.358 174.990 -0.187 0.000 1.061 672 C CA -1.219 57.618 59.018 -0.303 0.000 1.309 672 C CB 0.749 28.321 27.740 -0.279 0.000 1.766 672 C HN 0.686 nan 8.230 nan 0.000 0.504 673 P HA 0.392 nan 4.420 nan 0.000 0.267 673 P C -0.556 176.633 177.300 -0.185 0.000 1.205 673 P CA 0.660 63.376 63.100 -0.639 0.000 0.765 673 P CB 1.063 32.171 31.700 -0.987 0.000 0.828 674 A N 2.389 125.173 122.820 -0.059 0.000 2.520 674 A HA 0.436 5.255 4.320 0.831 0.000 0.298 674 A C -1.226 176.405 177.584 0.079 0.000 1.051 674 A CA -0.539 51.552 52.037 0.089 0.000 0.690 674 A CB 1.375 20.569 19.000 0.323 0.000 1.281 674 A HN 0.436 nan 8.150 nan 0.000 0.402 675 D N 1.696 122.127 120.400 0.052 0.000 2.454 675 D HA 0.185 5.323 4.640 0.831 0.000 0.225 675 D C 0.679 177.101 176.300 0.203 0.000 1.081 675 D CA -0.488 53.568 54.000 0.093 0.000 0.864 675 D CB 0.443 41.221 40.800 -0.037 0.000 1.040 675 D HN 0.585 nan 8.370 nan 0.000 0.517 676 W N 4.091 125.422 121.300 0.051 0.000 2.342 676 W HA -0.212 4.947 4.660 0.831 0.000 0.297 676 W C 1.533 178.088 176.519 0.062 0.000 1.213 676 W CA 0.973 58.341 57.345 0.039 0.000 1.251 676 W CB 0.130 29.591 29.460 0.002 0.000 1.136 676 W HN 0.298 nan 8.180 nan 0.000 0.526 677 V N -0.238 119.977 119.914 0.502 0.000 2.392 677 V HA -0.320 4.299 4.120 0.831 0.000 0.249 677 V C 1.577 177.815 176.094 0.240 0.000 1.059 677 V CA 2.144 64.692 62.300 0.412 0.000 1.051 677 V CB -0.959 31.109 31.823 0.409 0.000 0.658 677 V HN 0.292 nan 8.190 nan 0.000 0.455 678 W N -1.384 119.902 121.300 -0.023 0.000 2.704 678 W HA 0.215 5.373 4.660 0.830 0.000 0.266 678 W C 2.183 178.601 176.519 -0.169 0.000 1.266 678 W CA -0.059 57.238 57.345 -0.080 0.000 1.377 678 W CB -0.206 29.223 29.460 -0.052 0.000 1.082 678 W HN 0.096 nan 8.180 nan 0.000 0.608 679 I N -0.175 120.389 120.570 -0.009 0.000 2.353 679 I HA -0.076 4.593 4.170 0.831 0.000 0.248 679 I C 0.632 176.571 176.117 -0.297 0.000 1.119 679 I CA 0.763 61.930 61.300 -0.222 0.000 1.417 679 I CB -1.445 36.352 38.000 -0.337 0.000 1.078 679 I HN -0.412 nan 8.210 nan 0.000 0.421 680 V N 4.058 123.702 119.914 -0.449 0.000 2.485 680 V HA 0.057 4.675 4.120 0.831 0.000 0.287 680 V C -1.887 174.038 176.094 -0.282 0.000 1.022 680 V CA -0.992 61.016 62.300 -0.486 0.000 1.067 680 V CB -0.049 31.212 31.823 -0.937 0.000 0.967 680 V HN 0.126 nan 8.190 nan 0.000 0.479 681 P HA 0.096 nan 4.420 nan 0.000 0.268 681 P C -1.859 175.317 177.300 -0.206 0.000 1.208 681 P CA -0.983 62.001 63.100 -0.193 0.000 0.777 681 P CB 0.048 31.637 31.700 -0.184 0.000 0.875 682 P HA 0.013 nan 4.420 nan 0.000 0.245 682 P C -0.002 177.190 177.300 -0.180 0.000 1.212 682 P CA 1.074 64.062 63.100 -0.187 0.000 0.774 682 P CB 0.032 31.617 31.700 -0.191 0.000 0.999 683 M N -4.922 114.533 119.600 -0.241 0.000 2.593 683 M HA 0.541 5.520 4.480 0.831 0.000 0.290 683 M C -0.192 175.995 176.300 -0.189 0.000 1.244 683 M CA -0.707 54.469 55.300 -0.206 0.000 0.857 683 M CB 1.906 34.368 32.600 -0.231 0.000 1.738 683 M HN -0.395 nan 8.290 nan 0.000 0.461 684 S N 0.446 116.089 115.700 -0.094 0.000 3.521 684 S HA -0.179 4.789 4.470 0.831 0.000 0.362 684 S C 1.093 175.665 174.600 -0.046 0.000 1.044 684 S CA 0.835 59.018 58.200 -0.027 0.000 1.091 684 S CB -1.859 61.398 63.200 0.094 0.000 0.908 684 S HN 1.169 nan 8.310 nan 0.000 0.473 685 G N 2.130 110.876 108.800 -0.089 0.000 2.553 685 G HA2 -0.305 4.154 3.960 0.831 0.000 0.218 685 G HA3 -0.305 4.154 3.960 0.831 0.000 0.218 685 G C 1.475 176.261 174.900 -0.190 0.000 1.195 685 G CA 1.484 46.551 45.100 -0.054 0.000 0.779 685 G HN 1.183 nan 8.290 nan 0.000 0.577 686 S N 0.745 116.037 115.700 -0.679 0.000 2.515 686 S HA 0.002 4.971 4.470 0.831 0.000 0.231 686 S C 2.148 176.662 174.600 -0.143 0.000 0.987 686 S CA 1.003 58.606 58.200 -0.995 0.000 0.936 686 S CB -0.373 62.094 63.200 -1.221 0.000 0.766 686 S HN 0.757 nan 8.310 nan 0.000 0.528 687 I N 0.904 121.453 120.570 -0.035 0.000 3.812 687 I HA 0.245 4.913 4.170 0.831 0.000 0.320 687 I C 0.500 176.730 176.117 0.188 0.000 1.276 687 I CA -0.222 61.138 61.300 0.101 0.000 1.164 687 I CB -0.548 37.514 38.000 0.104 0.000 1.009 687 I HN 0.217 nan 8.210 nan 0.000 0.431 688 T N -1.757 112.905 114.554 0.179 0.000 2.929 688 T HA 0.491 5.340 4.350 0.831 0.000 0.284 688 T C -1.800 173.047 174.700 0.245 0.000 1.014 688 T CA -1.887 60.335 62.100 0.203 0.000 1.051 688 T CB 1.615 70.561 68.868 0.130 0.000 1.028 688 T HN -0.081 nan 8.240 nan 0.000 0.485 689 P HA 0.060 nan 4.420 nan 0.000 0.241 689 P C 1.542 179.008 177.300 0.275 0.000 1.191 689 P CA 0.213 63.462 63.100 0.249 0.000 0.771 689 P CB -0.286 31.525 31.700 0.184 0.000 0.929 690 V N -4.875 115.179 119.914 0.234 0.000 2.951 690 V HA -0.047 4.572 4.120 0.831 0.000 0.255 690 V C 2.224 178.426 176.094 0.180 0.000 1.088 690 V CA 0.529 62.945 62.300 0.193 0.000 1.109 690 V CB -1.929 29.941 31.823 0.078 0.000 0.724 690 V HN -0.120 nan 8.190 nan 0.000 0.471 691 F N 2.336 122.311 119.950 0.042 0.000 2.126 691 F HA -0.144 4.882 4.527 0.831 0.000 0.299 691 F C 2.182 178.152 175.800 0.285 0.000 1.096 691 F CA 2.373 60.400 58.000 0.045 0.000 1.255 691 F CB -0.202 38.745 39.000 -0.090 0.000 0.997 691 F HN 0.285 nan 8.300 nan 0.000 0.479 692 H N -1.500 117.915 119.070 0.574 0.000 2.526 692 H HA 0.149 5.203 4.556 0.831 0.000 0.274 692 H C 0.162 175.742 175.328 0.421 0.000 0.999 692 H CA 0.011 56.356 56.048 0.494 0.000 1.157 692 H CB -0.152 29.889 29.762 0.465 0.000 1.407 692 H HN 0.120 nan 8.280 nan 0.000 0.568 693 Q N 2.037 122.114 119.800 0.461 0.000 2.314 693 Q HA 0.107 4.946 4.340 0.831 0.000 0.257 693 Q C -0.584 175.640 176.000 0.372 0.000 0.975 693 Q CA -0.298 55.712 55.803 0.345 0.000 0.933 693 Q CB 0.444 29.358 28.738 0.294 0.000 1.195 693 Q HN 0.365 nan 8.270 nan 0.000 0.426 694 E N 3.509 123.871 120.200 0.270 0.000 2.392 694 E HA 0.160 5.009 4.350 0.831 0.000 0.264 694 E C -0.486 176.244 176.600 0.216 0.000 1.024 694 E CA 0.411 56.938 56.400 0.212 0.000 0.903 694 E CB 0.713 30.512 29.700 0.165 0.000 0.963 694 E HN 0.596 nan 8.360 nan 0.000 0.432 695 M N 2.522 122.260 119.600 0.229 0.000 2.591 695 M HA 0.402 5.381 4.480 0.831 0.000 0.306 695 M C -1.005 175.410 176.300 0.192 0.000 1.190 695 M CA -0.708 54.743 55.300 0.251 0.000 0.889 695 M CB 1.683 34.479 32.600 0.326 0.000 1.728 695 M HN 0.233 nan 8.290 nan 0.000 0.458 696 L N 1.728 123.079 121.223 0.213 0.000 2.307 696 L HA 0.499 5.337 4.340 0.831 0.000 0.284 696 L C -0.398 176.562 176.870 0.150 0.000 1.023 696 L CA -0.431 54.536 54.840 0.212 0.000 0.810 696 L CB 1.468 43.708 42.059 0.302 0.000 1.231 696 L HN 0.701 nan 8.230 nan 0.000 0.423 697 N N 2.917 121.694 118.700 0.129 0.000 2.424 697 N HA 0.525 5.763 4.740 0.831 0.000 0.271 697 N C -1.656 173.929 175.510 0.126 0.000 0.985 697 N CA -0.402 52.657 53.050 0.015 0.000 0.921 697 N CB 1.163 39.665 38.487 0.025 0.000 1.149 697 N HN 0.499 nan 8.380 nan 0.000 0.492 698 Y N 0.300 120.612 120.300 0.020 0.000 2.670 698 Y HA 0.513 5.562 4.550 0.831 0.000 0.334 698 Y C -1.297 174.606 175.900 0.005 0.000 1.185 698 Y CA -1.366 56.745 58.100 0.018 0.000 1.053 698 Y CB 0.838 39.322 38.460 0.040 0.000 1.298 698 Y HN 0.156 nan 8.280 nan 0.000 0.459 699 R N 2.301 122.915 120.500 0.190 0.000 2.310 699 R HA 0.608 5.446 4.340 0.831 0.000 0.324 699 R C -1.457 174.915 176.300 0.119 0.000 0.955 699 R CA -0.658 55.490 56.100 0.079 0.000 0.830 699 R CB 1.671 32.004 30.300 0.053 0.000 1.154 699 R HN 0.713 nan 8.270 nan 0.000 0.458 700 L N 1.946 123.209 121.223 0.067 0.000 2.334 700 L HA 0.513 5.352 4.340 0.831 0.000 0.273 700 L C 0.675 177.560 176.870 0.024 0.000 1.013 700 L CA -0.861 54.019 54.840 0.066 0.000 0.816 700 L CB 2.083 44.176 42.059 0.057 0.000 1.278 700 L HN 0.631 nan 8.230 nan 0.000 0.431 701 T N -0.842 113.736 114.554 0.039 0.000 2.925 701 T HA 0.566 5.415 4.350 0.831 0.000 0.285 701 T C -2.622 172.122 174.700 0.074 0.000 1.021 701 T CA -2.265 59.852 62.100 0.029 0.000 1.042 701 T CB 1.538 70.430 68.868 0.039 0.000 1.037 701 T HN 0.203 nan 8.240 nan 0.000 0.481 702 P HA 0.268 nan 4.420 nan 0.000 0.268 702 P C -0.554 176.659 177.300 -0.144 0.000 1.208 702 P CA -0.129 62.936 63.100 -0.058 0.000 0.777 702 P CB 0.433 32.086 31.700 -0.078 0.000 0.875 703 S N 0.437 116.008 115.700 -0.215 0.000 2.579 703 S HA 0.648 5.617 4.470 0.831 0.000 0.272 703 S C -1.221 173.180 174.600 -0.332 0.000 1.141 703 S CA -0.842 57.226 58.200 -0.220 0.000 0.843 703 S CB 0.808 63.964 63.200 -0.072 0.000 1.122 703 S HN 0.129 nan 8.310 nan 0.000 0.468 704 F N 1.328 121.258 119.950 -0.032 0.000 2.410 704 F HA 0.562 5.587 4.527 0.830 0.000 0.349 704 F C 0.834 176.645 175.800 0.020 0.000 1.117 704 F CA -0.326 57.672 58.000 -0.004 0.000 1.104 704 F CB 1.218 40.195 39.000 -0.038 0.000 1.122 704 F HN 0.462 nan 8.300 nan 0.000 0.483 705 E N 2.411 122.745 120.200 0.223 0.000 2.256 705 E HA 0.132 4.980 4.350 0.831 0.000 0.267 705 E C -1.261 175.436 176.600 0.162 0.000 0.892 705 E CA -0.997 55.495 56.400 0.153 0.000 0.775 705 E CB 2.328 32.085 29.700 0.095 0.000 1.207 705 E HN 0.581 nan 8.360 nan 0.000 0.420 706 Y N 2.332 122.656 120.300 0.040 0.000 2.480 706 Y HA 0.040 5.090 4.550 0.833 0.000 0.338 706 Y C 0.091 175.991 175.900 -0.001 0.000 1.220 706 Y CA 0.343 58.454 58.100 0.019 0.000 1.430 706 Y CB 0.623 39.087 38.460 0.007 0.000 1.311 706 Y HN 0.379 nan 8.280 nan 0.000 0.575 707 Q N 6.012 125.291 119.800 -0.867 0.000 2.421 707 Q HA 0.593 5.432 4.340 0.831 0.000 0.280 707 Q C -3.090 172.296 176.000 -1.023 0.000 1.085 707 Q CA -2.562 52.852 55.803 -0.650 0.000 0.807 707 Q CB 2.415 30.963 28.738 -0.317 0.000 1.405 707 Q HN 0.374 nan 8.270 nan 0.000 0.419 708 P HA 0.053 nan 4.420 nan 0.000 0.275 708 P C -0.703 176.255 177.300 -0.570 0.000 1.228 708 P CA -0.094 62.742 63.100 -0.441 0.000 0.786 708 P CB 0.448 32.029 31.700 -0.199 0.000 0.927 709 D N 3.775 123.775 120.400 -0.666 0.000 2.583 709 D HA -0.054 5.085 4.640 0.831 0.000 0.232 709 D C -1.049 174.526 176.300 -1.209 0.000 1.128 709 D CA -0.479 52.840 54.000 -1.136 0.000 0.859 709 D CB 0.154 39.942 40.800 -1.687 0.000 1.169 709 D HN 0.303 nan 8.370 nan 0.000 0.481 710 P HA -0.118 nan 4.420 nan 0.000 0.223 710 P C 1.359 178.102 177.300 -0.930 0.000 1.151 710 P CA 0.940 63.385 63.100 -1.091 0.000 0.787 710 P CB -0.107 30.622 31.700 -1.617 0.000 0.788 711 W N 0.532 121.400 121.300 -0.720 0.000 2.519 711 W HA 0.061 5.216 4.660 0.826 0.000 0.266 711 W C 1.376 177.899 176.519 0.006 0.000 1.253 711 W CA 0.338 57.554 57.345 -0.214 0.000 1.274 711 W CB -2.168 27.340 29.460 0.081 0.000 1.114 711 W HN -0.174 nan 8.180 nan 0.000 0.596 712 N N 0.518 119.107 118.700 -0.186 0.000 2.396 712 N HA -0.070 5.168 4.740 0.831 0.000 0.180 712 N C 1.177 176.667 175.510 -0.032 0.000 1.028 712 N CA 1.980 54.998 53.050 -0.053 0.000 0.893 712 N CB -0.419 37.971 38.487 -0.162 0.000 0.967 712 N HN 0.302 nan 8.380 nan 0.000 0.440 713 T N -1.452 113.044 114.554 -0.096 0.000 3.026 713 T HA 0.008 4.856 4.350 0.831 0.000 0.245 713 T C 0.430 175.123 174.700 -0.012 0.000 1.004 713 T CA -0.193 61.865 62.100 -0.070 0.000 1.069 713 T CB 0.104 68.890 68.868 -0.138 0.000 1.005 713 T HN 0.205 nan 8.240 nan 0.000 0.472 714 H N 2.880 121.890 119.070 -0.100 0.000 2.848 714 H HA 0.348 5.405 4.556 0.836 0.000 0.341 714 H C -0.339 174.970 175.328 -0.031 0.000 1.060 714 H CA -0.297 55.697 56.048 -0.090 0.000 1.444 714 H CB 0.435 30.150 29.762 -0.079 0.000 1.446 714 H HN 0.026 nan 8.280 nan 0.000 0.583 715 V N 3.585 123.127 119.914 -0.620 0.000 2.370 715 V HA 0.278 4.897 4.120 0.831 0.000 0.279 715 V C -0.148 175.627 176.094 -0.532 0.000 1.029 715 V CA -1.121 60.966 62.300 -0.356 0.000 0.870 715 V CB 0.069 31.775 31.823 -0.194 0.000 0.984 715 V HN 0.652 nan 8.190 nan 0.000 0.451 716 W N 0.000 121.226 121.300 -0.124 0.000 2.388 716 W HA 0.000 5.153 4.660 0.821 0.000 0.303 716 W CA 0.000 57.354 57.345 0.016 0.000 1.226 716 W CB 0.000 29.524 29.460 0.107 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535