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 3jx1_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 0.000 176.023 176.300 -0.462 0.000 0.893 299 R CA 0.000 55.919 56.100 -0.301 0.000 0.921 299 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 300 F N 1.777 121.786 119.950 0.097 0.000 2.493 300 F HA 0.542 5.071 4.527 0.004 0.000 0.329 300 F C -0.264 175.579 175.800 0.071 0.000 1.126 300 F CA -0.847 57.215 58.000 0.102 0.000 0.937 300 F CB 2.047 41.079 39.000 0.053 0.000 1.146 300 F HN 0.116 nan 8.300 nan 0.000 0.442 301 L N 4.674 126.024 121.223 0.211 0.000 2.322 301 L HA 0.510 4.852 4.340 0.004 0.000 0.281 301 L C -0.427 176.516 176.870 0.122 0.000 1.014 301 L CA -1.009 53.873 54.840 0.070 0.000 0.815 301 L CB 1.660 43.629 42.059 -0.150 0.000 1.247 301 L HN 0.474 nan 8.230 nan 0.000 0.421 302 K N 3.293 123.742 120.400 0.081 0.000 2.156 302 K HA 0.563 4.885 4.320 0.004 0.000 0.271 302 K C -0.647 175.978 176.600 0.042 0.000 0.995 302 K CA -0.548 55.773 56.287 0.057 0.000 0.890 302 K CB 2.585 35.096 32.500 0.019 0.000 1.073 302 K HN 0.417 nan 8.250 nan 0.000 0.454 303 V N -0.883 119.036 119.914 0.008 0.000 2.628 303 V HA 0.598 4.720 4.120 0.004 0.000 0.306 303 V C -0.434 175.604 176.094 -0.094 0.000 1.045 303 V CA -0.969 61.325 62.300 -0.010 0.000 0.905 303 V CB 1.836 33.666 31.823 0.013 0.000 0.997 303 V HN 0.751 nan 8.190 nan 0.000 0.436 304 K N 3.142 123.488 120.400 -0.090 0.000 2.318 304 K HA 0.455 4.777 4.320 0.004 0.000 0.249 304 K C -1.020 175.466 176.600 -0.190 0.000 0.942 304 K CA -0.730 55.406 56.287 -0.252 0.000 0.808 304 K CB 1.879 34.078 32.500 -0.502 0.000 1.189 304 K HN 0.919 nan 8.250 nan 0.000 0.428 305 N N 3.624 122.205 118.700 -0.198 0.000 2.425 305 N HA 0.114 4.856 4.740 0.004 0.000 0.268 305 N C -0.289 175.164 175.510 -0.095 0.000 0.991 305 N CA -0.322 52.714 53.050 -0.024 0.000 0.931 305 N CB 0.555 39.057 38.487 0.025 0.000 1.130 305 N HN 0.666 nan 8.380 nan 0.000 0.493 306 W N 1.960 123.343 121.300 0.138 0.000 3.047 306 W HA 0.141 4.802 4.660 0.003 0.000 0.250 306 W C 2.031 178.606 176.519 0.093 0.000 1.314 306 W CA -0.131 57.288 57.345 0.125 0.000 1.540 306 W CB 0.381 29.942 29.460 0.169 0.000 1.127 306 W HN 0.667 nan 8.180 nan 0.000 0.679 307 E N -0.146 120.189 120.200 0.224 0.000 2.166 307 E HA -0.120 4.233 4.350 0.004 0.000 0.192 307 E C 1.919 178.534 176.600 0.024 0.000 0.967 307 E CA 1.737 58.170 56.400 0.056 0.000 0.840 307 E CB 0.119 29.782 29.700 -0.061 0.000 0.795 307 E HN 0.216 nan 8.360 nan 0.000 0.470 308 T N -2.901 111.661 114.554 0.014 0.000 2.990 308 T HA 0.105 4.457 4.350 0.004 0.000 0.250 308 T C 0.418 175.084 174.700 -0.056 0.000 1.041 308 T CA 0.434 62.523 62.100 -0.019 0.000 1.010 308 T CB 0.298 69.156 68.868 -0.016 0.000 1.003 308 T HN 0.019 nan 8.240 nan 0.000 0.499 309 D N 0.193 120.530 120.400 -0.104 0.000 3.046 309 D HA -0.120 4.523 4.640 0.004 0.000 0.210 309 D C -0.168 176.033 176.300 -0.164 0.000 1.124 309 D CA 0.498 54.392 54.000 -0.177 0.000 0.986 309 D CB -2.037 38.683 40.800 -0.133 0.000 1.118 309 D HN 0.454 nan 8.370 nan 0.000 0.416 310 V N 1.103 120.941 119.914 -0.128 0.000 2.493 310 V HA 0.092 4.214 4.120 0.004 0.000 0.292 310 V C 0.958 176.955 176.094 -0.163 0.000 1.016 310 V CA 0.077 62.303 62.300 -0.123 0.000 1.097 310 V CB 1.351 33.117 31.823 -0.096 0.000 0.947 310 V HN -0.039 nan 8.190 nan 0.000 0.479 311 V N 7.361 127.182 119.914 -0.155 0.000 2.435 311 V HA 0.517 4.639 4.120 0.004 0.000 0.290 311 V C -0.015 175.986 176.094 -0.155 0.000 1.030 311 V CA -0.496 61.707 62.300 -0.161 0.000 0.881 311 V CB 1.632 33.371 31.823 -0.141 0.000 0.983 311 V HN 0.626 nan 8.190 nan 0.000 0.445 312 L N 3.352 124.455 121.223 -0.199 0.000 2.333 312 L HA 0.696 5.039 4.340 0.004 0.000 0.269 312 L C -0.118 176.724 176.870 -0.046 0.000 1.010 312 L CA -0.463 54.237 54.840 -0.233 0.000 0.818 312 L CB 2.490 44.119 42.059 -0.718 0.000 1.306 312 L HN 0.536 nan 8.230 nan 0.000 0.430 313 T N -0.115 114.521 114.554 0.137 0.000 2.786 313 T HA 0.215 4.568 4.350 0.004 0.000 0.283 313 T C -0.869 174.083 174.700 0.420 0.000 0.992 313 T CA -0.481 61.768 62.100 0.248 0.000 0.954 313 T CB 1.321 70.291 68.868 0.170 0.000 0.934 313 T HN 0.430 nan 8.240 nan 0.000 0.440 314 D N 2.477 123.122 120.400 0.409 0.000 2.274 314 D HA 0.214 4.856 4.640 0.004 0.000 0.239 314 D C 0.912 177.388 176.300 0.294 0.000 1.104 314 D CA -0.339 53.856 54.000 0.325 0.000 0.840 314 D CB 1.558 42.561 40.800 0.338 0.000 1.100 314 D HN 0.615 nan 8.370 nan 0.000 0.477 315 T N 1.062 115.695 114.554 0.131 0.000 2.971 315 T HA 0.049 4.401 4.350 0.004 0.000 0.252 315 T C 2.020 176.566 174.700 -0.258 0.000 1.022 315 T CA -0.284 61.779 62.100 -0.062 0.000 0.980 315 T CB 0.068 68.913 68.868 -0.038 0.000 1.044 315 T HN 0.349 nan 8.240 nan 0.000 0.501 316 L N 2.381 123.510 121.223 -0.156 0.000 2.131 316 L HA -0.143 4.200 4.340 0.004 0.000 0.210 316 L C 2.994 179.641 176.870 -0.371 0.000 1.092 316 L CA 1.951 56.682 54.840 -0.181 0.000 0.759 316 L CB -0.543 41.490 42.059 -0.044 0.000 0.903 316 L HN 0.591 nan 8.230 nan 0.000 0.435 317 H N -0.592 118.116 119.070 -0.603 0.000 2.489 317 H HA -0.183 4.375 4.556 0.004 0.000 0.295 317 H C 1.965 176.972 175.328 -0.535 0.000 1.082 317 H CA 0.957 56.334 56.048 -1.117 0.000 1.295 317 H CB -0.681 28.451 29.762 -1.050 0.000 1.380 317 H HN 0.401 nan 8.280 nan 0.000 0.548 318 L N 0.575 121.199 121.223 -0.999 0.000 2.362 318 L HA -0.078 4.264 4.340 0.004 0.000 0.219 318 L C 2.015 178.692 176.870 -0.321 0.000 1.134 318 L CA 1.066 55.538 54.840 -0.614 0.000 0.807 318 L CB -0.177 41.537 42.059 -0.575 0.000 0.927 318 L HN 0.182 nan 8.230 nan 0.000 0.447 319 K N -0.636 119.600 120.400 -0.273 0.000 2.417 319 K HA 0.088 4.410 4.320 0.004 0.000 0.196 319 K C 0.713 177.265 176.600 -0.081 0.000 1.023 319 K CA -0.120 56.082 56.287 -0.142 0.000 1.122 319 K CB 0.440 32.878 32.500 -0.104 0.000 0.850 319 K HN 0.013 nan 8.250 nan 0.000 0.521 320 S N 0.543 116.177 115.700 -0.111 0.000 2.499 320 S HA 0.098 4.571 4.470 0.004 0.000 0.275 320 S C 0.781 175.378 174.600 -0.005 0.000 1.257 320 S CA -0.287 57.907 58.200 -0.010 0.000 1.050 320 S CB 0.934 64.137 63.200 0.004 0.000 0.937 320 S HN 0.137 nan 8.310 nan 0.000 0.490 321 T N 5.393 119.961 114.554 0.023 0.000 3.087 321 T HA 0.266 4.618 4.350 0.004 0.000 0.237 321 T C 0.699 175.415 174.700 0.027 0.000 0.990 321 T CA 0.016 62.126 62.100 0.017 0.000 1.160 321 T CB -0.175 68.704 68.868 0.019 0.000 0.923 321 T HN 0.498 nan 8.240 nan 0.000 0.442 322 L N 1.707 122.952 121.223 0.038 0.000 2.474 322 L HA 0.261 4.604 4.340 0.004 0.000 0.259 322 L C 0.510 177.405 176.870 0.041 0.000 1.232 322 L CA -0.086 54.776 54.840 0.036 0.000 0.821 322 L CB 0.234 42.315 42.059 0.035 0.000 1.108 322 L HN 0.238 nan 8.230 nan 0.000 0.495 323 E N -0.750 119.470 120.200 0.035 0.000 2.248 323 E HA 0.156 4.508 4.350 0.004 0.000 0.272 323 E C 0.381 177.003 176.600 0.036 0.000 1.008 323 E CA -0.110 56.311 56.400 0.035 0.000 0.856 323 E CB 1.627 31.344 29.700 0.028 0.000 1.120 323 E HN 0.695 nan 8.360 nan 0.000 0.397 324 T N -1.265 113.313 114.554 0.039 0.000 3.035 324 T HA 0.174 4.526 4.350 0.004 0.000 0.259 324 T C 1.405 176.120 174.700 0.025 0.000 1.078 324 T CA 0.543 62.664 62.100 0.035 0.000 1.132 324 T CB 0.146 69.041 68.868 0.045 0.000 0.900 324 T HN 0.777 nan 8.240 nan 0.000 0.480 325 G N 0.332 109.148 108.800 0.026 0.000 2.254 325 G HA2 -0.231 3.731 3.960 0.004 0.000 0.225 325 G HA3 -0.231 3.731 3.960 0.004 0.000 0.225 325 G C 0.323 175.239 174.900 0.026 0.000 1.003 325 G CA -0.217 44.897 45.100 0.024 0.000 0.622 325 G HN 0.745 nan 8.290 nan 0.000 0.507 326 C N 2.025 121.340 119.300 0.026 0.000 2.520 326 C HA 0.829 5.291 4.460 0.004 0.000 0.376 326 C C 1.086 176.090 174.990 0.023 0.000 1.268 326 C CA 0.670 59.702 59.018 0.023 0.000 2.414 326 C CB 0.798 28.549 27.740 0.019 0.000 2.521 326 C HN 0.975 nan 8.230 nan 0.000 0.618 327 T N -1.214 113.353 114.554 0.022 0.000 2.831 327 T HA 0.396 4.748 4.350 0.004 0.000 0.287 327 T C 0.299 174.982 174.700 -0.028 0.000 1.070 327 T CA -0.556 61.555 62.100 0.018 0.000 1.010 327 T CB 1.039 69.944 68.868 0.062 0.000 1.264 327 T HN 0.523 nan 8.240 nan 0.000 0.532 328 E N -0.327 119.816 120.200 -0.094 0.000 2.333 328 E HA -0.057 4.296 4.350 0.004 0.000 0.198 328 E C 1.388 177.781 176.600 -0.345 0.000 1.007 328 E CA 1.063 57.322 56.400 -0.236 0.000 0.845 328 E CB -0.178 29.321 29.700 -0.335 0.000 0.766 328 E HN 0.568 nan 8.360 nan 0.000 0.507 329 H N -1.330 117.741 119.070 0.001 0.000 2.750 329 H HA 0.387 4.945 4.556 0.004 0.000 0.263 329 H C 0.103 175.431 175.328 -0.001 0.000 0.964 329 H CA 0.171 56.219 56.048 -0.000 0.000 1.205 329 H CB 1.138 30.901 29.762 0.001 0.000 1.454 329 H HN 0.087 nan 8.280 nan 0.000 0.503 330 I N 0.606 121.226 120.570 0.083 0.000 2.644 330 I HA 0.166 4.338 4.170 0.004 0.000 0.291 330 I C -1.189 174.944 176.117 0.026 0.000 1.180 330 I CA -0.689 60.642 61.300 0.052 0.000 1.040 330 I CB 2.185 40.219 38.000 0.057 0.000 1.255 330 I HN 0.033 nan 8.210 nan 0.000 0.422 331 C N 7.839 127.147 119.300 0.015 0.000 2.281 331 C HA 0.546 5.008 4.460 0.004 0.000 0.325 331 C C 0.729 175.728 174.990 0.015 0.000 1.282 331 C CA -0.559 58.464 59.018 0.008 0.000 1.640 331 C CB 0.504 28.240 27.740 -0.006 0.000 2.288 331 C HN 0.821 nan 8.230 nan 0.000 0.507 332 M N 4.937 124.550 119.600 0.021 0.000 2.655 332 M HA 0.197 4.679 4.480 0.004 0.000 0.311 332 M C 1.775 178.096 176.300 0.036 0.000 1.229 332 M CA 0.102 55.418 55.300 0.027 0.000 0.972 332 M CB -0.147 32.469 32.600 0.027 0.000 1.366 332 M HN 1.003 nan 8.290 nan 0.000 0.500 333 G N 1.421 110.241 108.800 0.034 0.000 2.499 333 G HA2 -0.213 3.750 3.960 0.004 0.000 0.221 333 G HA3 -0.213 3.750 3.960 0.004 0.000 0.221 333 G C 1.400 176.354 174.900 0.090 0.000 1.109 333 G CA 1.447 46.577 45.100 0.052 0.000 0.749 333 G HN 0.595 nan 8.290 nan 0.000 0.568 334 S N -0.345 115.402 115.700 0.079 0.000 2.572 334 S HA 0.385 4.857 4.470 0.004 0.000 0.228 334 S C 0.512 175.174 174.600 0.103 0.000 0.963 334 S CA -0.652 57.612 58.200 0.108 0.000 0.939 334 S CB 0.176 63.424 63.200 0.079 0.000 0.804 334 S HN 0.021 nan 8.310 nan 0.000 0.480 335 I N 2.608 123.227 120.570 0.082 0.000 2.396 335 I HA 0.246 4.419 4.170 0.004 0.000 0.289 335 I C 1.557 177.728 176.117 0.090 0.000 1.056 335 I CA -0.178 61.161 61.300 0.066 0.000 1.365 335 I CB 0.230 38.254 38.000 0.040 0.000 1.407 335 I HN 0.272 nan 8.210 nan 0.000 0.509 336 M N 5.548 125.205 119.600 0.095 0.000 2.117 336 M HA -0.072 4.410 4.480 0.004 0.000 0.262 336 M C 0.472 176.780 176.300 0.014 0.000 1.065 336 M CA 1.821 57.196 55.300 0.126 0.000 1.114 336 M CB -0.059 32.600 32.600 0.099 0.000 1.361 336 M HN 0.390 nan 8.290 nan 0.000 0.408 337 L N 1.668 122.875 121.223 -0.027 0.000 2.506 337 L HA 0.330 4.672 4.340 0.004 0.000 0.247 337 L C -1.953 174.914 176.870 -0.006 0.000 1.141 337 L CA -1.589 53.223 54.840 -0.047 0.000 0.973 337 L CB -0.134 41.877 42.059 -0.080 0.000 1.319 337 L HN 0.055 nan 8.230 nan 0.000 0.455 349 R N 2.330 122.834 120.500 0.006 0.000 2.981 349 R HA 0.838 5.181 4.340 0.004 0.000 0.228 349 R C -0.338 175.976 176.300 0.022 0.000 1.421 349 R CA -0.406 55.703 56.100 0.014 0.000 1.073 349 R CB 1.892 32.202 30.300 0.017 0.000 1.568 349 R HN 0.662 nan 8.270 nan 0.000 0.514 350 T N 0.520 115.091 114.554 0.029 0.000 2.925 350 T HA 0.224 4.576 4.350 0.004 0.000 0.285 350 T C 0.800 175.530 174.700 0.050 0.000 1.021 350 T CA -0.827 61.293 62.100 0.034 0.000 1.042 350 T CB 1.716 70.602 68.868 0.030 0.000 1.037 350 T HN 0.378 nan 8.240 nan 0.000 0.481 351 K N 0.754 121.184 120.400 0.050 0.000 2.113 351 K HA -0.216 4.106 4.320 0.004 0.000 0.208 351 K C 1.848 178.495 176.600 0.079 0.000 1.047 351 K CA 1.830 58.156 56.287 0.066 0.000 0.928 351 K CB -0.152 32.374 32.500 0.043 0.000 0.716 351 K HN 0.733 nan 8.250 nan 0.000 0.446 352 D N 1.024 121.459 120.400 0.058 0.000 2.127 352 D HA -0.237 4.405 4.640 0.004 0.000 0.190 352 D C 2.066 178.411 176.300 0.076 0.000 1.000 352 D CA 1.990 56.025 54.000 0.058 0.000 0.839 352 D CB 0.049 40.873 40.800 0.040 0.000 0.955 352 D HN 0.301 nan 8.370 nan 0.000 0.446 353 Q N -0.501 119.338 119.800 0.065 0.000 2.311 353 Q HA -0.067 4.275 4.340 0.004 0.000 0.203 353 Q C 2.291 178.337 176.000 0.076 0.000 0.954 353 Q CA 0.417 56.256 55.803 0.061 0.000 0.885 353 Q CB -0.275 28.489 28.738 0.044 0.000 0.963 353 Q HN 0.377 nan 8.270 nan 0.000 0.471 354 L N 0.532 121.814 121.223 0.098 0.000 2.027 354 L HA -0.034 4.308 4.340 0.004 0.000 0.206 354 L C 2.211 179.157 176.870 0.127 0.000 1.074 354 L CA 1.513 56.426 54.840 0.121 0.000 0.745 354 L CB -0.780 41.366 42.059 0.146 0.000 0.898 354 L HN 0.161 nan 8.230 nan 0.000 0.433 355 F N 1.016 120.975 119.950 0.016 0.000 2.126 355 F HA -0.093 4.436 4.527 0.004 0.000 0.299 355 F C -0.574 175.224 175.800 -0.002 0.000 1.096 355 F CA 1.320 59.306 58.000 -0.023 0.000 1.255 355 F CB -1.583 37.393 39.000 -0.041 0.000 0.997 355 F HN 0.158 nan 8.300 nan 0.000 0.479 356 P HA -0.196 nan 4.420 nan 0.000 0.216 356 P C 2.021 179.256 177.300 -0.108 0.000 1.153 356 P CA 1.823 64.875 63.100 -0.080 0.000 0.858 356 P CB -0.139 31.576 31.700 0.025 0.000 0.789 357 L N -1.393 119.805 121.223 -0.043 0.000 2.072 357 L HA -0.112 4.230 4.340 0.004 0.000 0.205 357 L C 2.535 179.418 176.870 0.021 0.000 1.079 357 L CA 1.444 56.291 54.840 0.011 0.000 0.752 357 L CB -1.281 40.805 42.059 0.046 0.000 0.906 357 L HN -0.071 nan 8.230 nan 0.000 0.436 358 A N 0.498 123.282 122.820 -0.060 0.000 1.865 358 A HA -0.289 4.034 4.320 0.004 0.000 0.217 358 A C 2.392 179.872 177.584 -0.174 0.000 1.191 358 A CA 2.218 54.197 52.037 -0.095 0.000 0.623 358 A CB -0.576 18.166 19.000 -0.431 0.000 0.826 358 A HN 0.327 nan 8.150 nan 0.000 0.444 359 K N -0.372 119.721 120.400 -0.512 0.000 2.044 359 K HA -0.253 4.070 4.320 0.004 0.000 0.210 359 K C 2.114 178.648 176.600 -0.111 0.000 1.049 359 K CA 1.952 57.977 56.287 -0.437 0.000 0.927 359 K CB -0.215 31.915 32.500 -0.618 0.000 0.713 359 K HN 0.641 nan 8.250 nan 0.000 0.443 360 E N -0.489 119.680 120.200 -0.052 0.000 2.051 360 E HA -0.222 4.130 4.350 0.004 0.000 0.192 360 E C 1.895 178.558 176.600 0.106 0.000 0.991 360 E CA 1.371 57.796 56.400 0.042 0.000 0.799 360 E CB -0.222 29.506 29.700 0.047 0.000 0.748 360 E HN 0.378 nan 8.360 nan 0.000 0.449 361 F N 1.268 121.229 119.950 0.018 0.000 2.069 361 F HA -0.181 4.348 4.527 0.004 0.000 0.298 361 F C 1.903 177.755 175.800 0.087 0.000 1.113 361 F CA 1.480 59.520 58.000 0.067 0.000 1.214 361 F CB -0.327 38.725 39.000 0.086 0.000 0.978 361 F HN -0.005 nan 8.300 nan 0.000 0.474 362 L N -0.077 121.085 121.223 -0.103 0.000 2.093 362 L HA -0.205 4.138 4.340 0.004 0.000 0.208 362 L C 2.199 179.083 176.870 0.023 0.000 1.085 362 L CA 1.320 56.121 54.840 -0.065 0.000 0.755 362 L CB -0.928 41.221 42.059 0.150 0.000 0.904 362 L HN 0.087 nan 8.230 nan 0.000 0.435 363 D N -0.003 120.446 120.400 0.082 0.000 2.092 363 D HA -0.221 4.422 4.640 0.004 0.000 0.193 363 D C 2.302 178.641 176.300 0.065 0.000 0.994 363 D CA 1.267 55.371 54.000 0.173 0.000 0.828 363 D CB -0.199 40.782 40.800 0.301 0.000 0.963 363 D HN 0.365 nan 8.370 nan 0.000 0.450 364 Q N -0.882 118.890 119.800 -0.046 0.000 2.061 364 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 364 Q C 2.131 177.929 176.000 -0.336 0.000 0.984 364 Q CA 1.321 57.053 55.803 -0.118 0.000 0.846 364 Q CB -0.293 28.411 28.738 -0.056 0.000 0.902 364 Q HN 0.408 nan 8.270 nan 0.000 0.421 365 Y N 0.093 119.929 120.300 -0.775 0.000 2.070 365 Y HA -0.326 4.226 4.550 0.004 0.000 0.280 365 Y C 1.826 177.248 175.900 -0.797 0.000 1.148 365 Y CA 1.746 59.103 58.100 -1.239 0.000 1.125 365 Y CB -0.673 36.964 38.460 -1.371 0.000 0.975 365 Y HN 0.095 nan 8.280 nan 0.000 0.492 366 Y N -0.093 119.785 120.300 -0.704 0.000 2.207 366 Y HA -0.257 4.295 4.550 0.004 0.000 0.287 366 Y C 3.105 178.726 175.900 -0.465 0.000 1.156 366 Y CA 1.983 59.657 58.100 -0.710 0.000 1.182 366 Y CB -0.701 37.197 38.460 -0.937 0.000 0.979 366 Y HN 0.334 nan 8.280 nan 0.000 0.521 367 S N -0.744 114.869 115.700 -0.145 0.000 2.406 367 S HA -0.180 4.293 4.470 0.004 0.000 0.228 367 S C 2.266 176.773 174.600 -0.155 0.000 1.020 367 S CA 1.207 59.370 58.200 -0.060 0.000 0.965 367 S CB -0.727 62.454 63.200 -0.031 0.000 0.798 367 S HN 0.518 nan 8.310 nan 0.000 0.488 368 S N 2.604 118.152 115.700 -0.253 0.000 2.383 368 S HA -0.042 4.430 4.470 0.004 0.000 0.227 368 S C 1.791 176.258 174.600 -0.222 0.000 1.026 368 S CA 0.933 59.028 58.200 -0.174 0.000 0.981 368 S CB -1.108 62.044 63.200 -0.080 0.000 0.818 368 S HN 0.882 nan 8.310 nan 0.000 0.472 369 I N -1.998 118.312 120.570 -0.434 0.000 3.749 369 I HA 0.324 4.496 4.170 0.004 0.000 0.314 369 I C -0.303 175.694 176.117 -0.201 0.000 1.278 369 I CA -0.387 60.698 61.300 -0.359 0.000 1.158 369 I CB -0.453 37.196 38.000 -0.584 0.000 1.018 369 I HN -0.061 nan 8.210 nan 0.000 0.435 370 K N 1.884 122.201 120.400 -0.138 0.000 3.150 370 K HA -0.165 4.157 4.320 0.004 0.000 0.267 370 K C -0.122 176.468 176.600 -0.016 0.000 1.028 370 K CA 0.424 56.678 56.287 -0.056 0.000 0.753 370 K CB -1.465 31.011 32.500 -0.040 0.000 1.288 370 K HN 0.586 nan 8.250 nan 0.000 0.473 371 R N -0.217 120.285 120.500 0.004 0.000 2.592 371 R HA 0.164 4.507 4.340 0.004 0.000 0.439 371 R C -0.044 176.317 176.300 0.101 0.000 0.995 371 R CA -0.486 55.660 56.100 0.078 0.000 1.141 371 R CB -0.096 30.295 30.300 0.152 0.000 1.495 371 R HN 0.188 nan 8.270 nan 0.000 0.579 372 F N 1.376 121.296 119.950 -0.050 0.000 2.578 372 F HA 0.247 4.776 4.527 0.004 0.000 0.381 372 F C 1.461 177.346 175.800 0.143 0.000 1.069 372 F CA 2.027 60.021 58.000 -0.010 0.000 1.231 372 F CB 0.654 39.637 39.000 -0.029 0.000 1.086 372 F HN 0.539 nan 8.300 nan 0.000 0.564 373 G N 2.979 111.759 108.800 -0.033 0.000 2.225 373 G HA2 -0.306 3.656 3.960 0.004 0.000 0.254 373 G HA3 -0.306 3.656 3.960 0.004 0.000 0.254 373 G C 0.397 175.243 174.900 -0.089 0.000 0.988 373 G CA 0.253 45.264 45.100 -0.147 0.000 0.625 373 G HN 1.189 nan 8.290 nan 0.000 0.527 374 S N -0.116 115.570 115.700 -0.023 0.000 2.587 374 S HA 0.377 4.849 4.470 0.004 0.000 0.260 374 S C 1.367 175.913 174.600 -0.091 0.000 1.353 374 S CA 0.808 58.990 58.200 -0.030 0.000 0.995 374 S CB 1.455 64.663 63.200 0.014 0.000 0.912 374 S HN 0.488 nan 8.310 nan 0.000 0.568 375 K N 0.646 121.008 120.400 -0.065 0.000 2.057 375 K HA -0.111 4.211 4.320 0.004 0.000 0.207 375 K C 2.338 178.883 176.600 -0.090 0.000 1.049 375 K CA 1.214 57.454 56.287 -0.079 0.000 0.931 375 K CB -0.874 31.599 32.500 -0.045 0.000 0.714 375 K HN 0.769 nan 8.250 nan 0.000 0.440 376 A N 0.774 123.565 122.820 -0.049 0.000 1.908 376 A HA -0.241 4.081 4.320 0.004 0.000 0.218 376 A C 1.982 179.430 177.584 -0.228 0.000 1.181 376 A CA 1.988 54.013 52.037 -0.020 0.000 0.627 376 A CB -0.894 18.187 19.000 0.135 0.000 0.818 376 A HN 0.510 nan 8.150 nan 0.000 0.445 377 H N -0.476 118.204 119.070 -0.650 0.000 2.293 377 H HA -0.058 4.500 4.556 0.004 0.000 0.300 377 H C 1.944 176.906 175.328 -0.609 0.000 1.082 377 H CA 2.153 57.496 56.048 -1.174 0.000 1.308 377 H CB -0.269 28.918 29.762 -0.958 0.000 1.375 377 H HN 0.291 nan 8.280 nan 0.000 0.495 378 M N 0.417 119.741 119.600 -0.461 0.000 2.159 378 M HA -0.115 4.367 4.480 0.004 0.000 0.263 378 M C 1.621 177.782 176.300 -0.231 0.000 1.063 378 M CA 1.230 56.292 55.300 -0.397 0.000 1.110 378 M CB -0.718 31.708 32.600 -0.290 0.000 1.374 378 M HN 0.271 nan 8.290 nan 0.000 0.411 379 D N -0.241 120.060 120.400 -0.165 0.000 2.117 379 D HA -0.145 4.498 4.640 0.004 0.000 0.198 379 D C 2.106 178.373 176.300 -0.054 0.000 0.982 379 D CA 1.075 55.023 54.000 -0.087 0.000 0.828 379 D CB -0.240 40.530 40.800 -0.050 0.000 0.967 379 D HN 0.136 nan 8.370 nan 0.000 0.464 380 R N 0.813 121.281 120.500 -0.054 0.000 2.073 380 R HA -0.016 4.326 4.340 0.004 0.000 0.234 380 R C 2.318 178.631 176.300 0.021 0.000 1.134 380 R CA 0.943 57.059 56.100 0.027 0.000 0.952 380 R CB -0.852 29.521 30.300 0.123 0.000 0.850 380 R HN 0.182 nan 8.270 nan 0.000 0.433 381 L N 0.196 121.398 121.223 -0.035 0.000 2.042 381 L HA -0.200 4.142 4.340 0.004 0.000 0.210 381 L C 2.459 179.386 176.870 0.095 0.000 1.076 381 L CA 1.972 56.833 54.840 0.036 0.000 0.749 381 L CB -0.581 41.441 42.059 -0.061 0.000 0.893 381 L HN 0.304 nan 8.230 nan 0.000 0.432 382 E N 0.540 120.734 120.200 -0.011 0.000 2.047 382 E HA -0.266 4.086 4.350 0.004 0.000 0.191 382 E C 2.039 178.625 176.600 -0.024 0.000 0.987 382 E CA 1.535 57.910 56.400 -0.042 0.000 0.799 382 E CB -0.074 29.587 29.700 -0.065 0.000 0.752 382 E HN 0.371 nan 8.360 nan 0.000 0.449 383 E N -0.418 119.782 120.200 -0.001 0.000 2.070 383 E HA -0.197 4.155 4.350 0.004 0.000 0.197 383 E C 2.044 178.663 176.600 0.031 0.000 1.004 383 E CA 1.710 58.121 56.400 0.018 0.000 0.805 383 E CB -0.016 29.707 29.700 0.038 0.000 0.744 383 E HN 0.223 nan 8.360 nan 0.000 0.451 384 V N 1.423 121.360 119.914 0.039 0.000 2.295 384 V HA -0.263 3.859 4.120 0.004 0.000 0.246 384 V C 2.296 178.415 176.094 0.041 0.000 1.049 384 V CA 2.009 64.304 62.300 -0.008 0.000 1.024 384 V CB -0.843 30.876 31.823 -0.173 0.000 0.648 384 V HN 0.361 nan 8.190 nan 0.000 0.447 385 N N 0.504 119.251 118.700 0.078 0.000 2.036 385 N HA -0.228 4.514 4.740 0.004 0.000 0.195 385 N C 1.796 177.219 175.510 -0.144 0.000 1.037 385 N CA 1.905 54.827 53.050 -0.214 0.000 0.855 385 N CB -0.209 37.951 38.487 -0.544 0.000 1.033 385 N HN 0.449 nan 8.380 nan 0.000 0.423 386 K N 0.042 120.388 120.400 -0.090 0.000 2.057 386 K HA -0.132 4.190 4.320 0.004 0.000 0.207 386 K C 2.001 178.594 176.600 -0.012 0.000 1.049 386 K CA 1.150 57.403 56.287 -0.057 0.000 0.931 386 K CB -0.158 32.317 32.500 -0.042 0.000 0.714 386 K HN 0.368 nan 8.250 nan 0.000 0.440 387 E N 1.033 121.248 120.200 0.024 0.000 2.077 387 E HA -0.178 4.175 4.350 0.004 0.000 0.193 387 E C 1.966 178.614 176.600 0.079 0.000 0.989 387 E CA 0.977 57.416 56.400 0.066 0.000 0.800 387 E CB 0.034 29.805 29.700 0.119 0.000 0.746 387 E HN 0.227 nan 8.360 nan 0.000 0.452 388 I N 0.652 121.273 120.570 0.085 0.000 2.142 388 I HA -0.263 3.909 4.170 0.004 0.000 0.240 388 I C 2.602 178.744 176.117 0.041 0.000 1.078 388 I CA 1.448 62.805 61.300 0.096 0.000 1.343 388 I CB -0.370 37.703 38.000 0.122 0.000 1.046 388 I HN 0.165 nan 8.210 nan 0.000 0.405 389 E N 1.052 121.248 120.200 -0.006 0.000 2.097 389 E HA -0.272 4.080 4.350 0.004 0.000 0.196 389 E C 2.206 178.802 176.600 -0.007 0.000 1.000 389 E CA 2.238 58.623 56.400 -0.025 0.000 0.804 389 E CB -0.131 29.531 29.700 -0.064 0.000 0.740 389 E HN 0.425 nan 8.360 nan 0.000 0.454 390 S N -1.536 114.165 115.700 0.001 0.000 2.371 390 S HA -0.073 4.399 4.470 0.004 0.000 0.221 390 S C 2.091 176.701 174.600 0.017 0.000 1.036 390 S CA 1.519 59.722 58.200 0.006 0.000 0.965 390 S CB -0.526 62.677 63.200 0.005 0.000 0.845 390 S HN 0.458 nan 8.310 nan 0.000 0.475 391 T N -2.995 111.577 114.554 0.031 0.000 3.022 391 T HA 0.315 4.668 4.350 0.004 0.000 0.250 391 T C 0.987 175.709 174.700 0.037 0.000 1.060 391 T CA 1.005 63.124 62.100 0.033 0.000 1.013 391 T CB -0.043 68.850 68.868 0.041 0.000 0.982 391 T HN 0.589 nan 8.240 nan 0.000 0.508 392 S N -0.683 115.046 115.700 0.048 0.000 2.765 392 S HA -0.166 4.307 4.470 0.004 0.000 0.266 392 S C 0.269 174.915 174.600 0.077 0.000 1.302 392 S CA 1.519 59.751 58.200 0.052 0.000 1.274 392 S CB -1.801 61.418 63.200 0.032 0.000 1.559 392 S HN 1.044 nan 8.310 nan 0.000 0.658 393 T N -1.017 113.597 114.554 0.099 0.000 2.618 393 T HA 0.746 5.098 4.350 0.004 0.000 0.286 393 T C -1.741 173.113 174.700 0.258 0.000 1.027 393 T CA 0.156 62.334 62.100 0.131 0.000 1.063 393 T CB 1.527 70.404 68.868 0.015 0.000 1.440 393 T HN 0.993 nan 8.240 nan 0.000 0.505 394 Y N -0.657 119.653 120.300 0.016 0.000 2.689 394 Y HA 0.777 5.329 4.550 0.004 0.000 0.333 394 Y C -1.521 174.394 175.900 0.026 0.000 1.208 394 Y CA -1.273 56.847 58.100 0.033 0.000 1.055 394 Y CB 0.983 39.483 38.460 0.066 0.000 1.304 394 Y HN 0.345 nan 8.280 nan 0.000 0.455 395 Q N 2.485 122.311 119.800 0.042 0.000 2.293 395 Q HA 0.458 4.800 4.340 0.004 0.000 0.261 395 Q C -0.852 175.186 176.000 0.063 0.000 0.960 395 Q CA -0.737 55.048 55.803 -0.030 0.000 0.882 395 Q CB 2.585 31.343 28.738 0.034 0.000 1.275 395 Q HN 0.796 nan 8.270 nan 0.000 0.445 396 L N 2.560 123.780 121.223 -0.006 0.000 2.416 396 L HA 0.169 4.511 4.340 0.004 0.000 0.272 396 L C 0.891 177.796 176.870 0.058 0.000 1.161 396 L CA -0.256 54.629 54.840 0.075 0.000 0.845 396 L CB 0.332 42.408 42.059 0.028 0.000 1.119 396 L HN 0.236 nan 8.230 nan 0.000 0.464 397 K N 1.959 122.394 120.400 0.059 0.000 2.319 397 K HA -0.002 4.320 4.320 0.004 0.000 0.265 397 K C 0.370 176.955 176.600 -0.024 0.000 1.000 397 K CA -0.431 55.864 56.287 0.014 0.000 0.943 397 K CB 0.659 33.158 32.500 -0.002 0.000 0.950 397 K HN 0.478 nan 8.250 nan 0.000 0.485 398 D N 1.064 121.452 120.400 -0.021 0.000 2.116 398 D HA -0.171 4.471 4.640 0.004 0.000 0.193 398 D C 1.799 178.076 176.300 -0.039 0.000 0.998 398 D CA 2.220 56.201 54.000 -0.033 0.000 0.836 398 D CB -0.409 40.379 40.800 -0.020 0.000 0.951 398 D HN 0.741 nan 8.370 nan 0.000 0.449 399 T N -1.149 113.380 114.554 -0.043 0.000 2.759 399 T HA -0.157 4.195 4.350 0.004 0.000 0.269 399 T C 1.797 176.427 174.700 -0.116 0.000 1.042 399 T CA 1.269 63.349 62.100 -0.034 0.000 1.140 399 T CB -0.324 68.534 68.868 -0.016 0.000 0.864 399 T HN 0.234 nan 8.240 nan 0.000 0.455 400 E N 0.533 120.583 120.200 -0.250 0.000 2.112 400 E HA 0.115 4.468 4.350 0.004 0.000 0.190 400 E C 2.046 178.705 176.600 0.098 0.000 0.979 400 E CA 0.498 56.767 56.400 -0.217 0.000 0.814 400 E CB -0.222 29.398 29.700 -0.133 0.000 0.762 400 E HN 0.280 nan 8.360 nan 0.000 0.460 401 L N 1.154 122.370 121.223 -0.010 0.000 1.994 401 L HA -0.183 4.159 4.340 0.004 0.000 0.208 401 L C 2.043 178.889 176.870 -0.039 0.000 1.071 401 L CA 1.588 56.374 54.840 -0.089 0.000 0.745 401 L CB -0.259 41.706 42.059 -0.156 0.000 0.892 401 L HN 0.117 nan 8.230 nan 0.000 0.431 402 I N -1.750 118.823 120.570 0.004 0.000 2.127 402 I HA -0.383 3.789 4.170 0.004 0.000 0.241 402 I C 2.402 178.615 176.117 0.159 0.000 1.075 402 I CA 2.003 63.328 61.300 0.041 0.000 1.334 402 I CB -0.576 37.446 38.000 0.036 0.000 1.040 402 I HN 0.362 nan 8.210 nan 0.000 0.405 403 Y N 1.666 122.046 120.300 0.134 0.000 2.128 403 Y HA -0.253 4.299 4.550 0.004 0.000 0.284 403 Y C 2.413 178.506 175.900 0.321 0.000 1.154 403 Y CA 1.800 60.062 58.100 0.270 0.000 1.149 403 Y CB -0.906 37.712 38.460 0.262 0.000 0.976 403 Y HN 0.114 nan 8.280 nan 0.000 0.505 404 G N -0.112 108.917 108.800 0.381 0.000 2.491 404 G HA2 -0.330 3.632 3.960 0.004 0.000 0.218 404 G HA3 -0.330 3.632 3.960 0.004 0.000 0.218 404 G C 1.804 176.691 174.900 -0.022 0.000 1.180 404 G CA 1.318 46.535 45.100 0.195 0.000 0.774 404 G HN 0.646 nan 8.290 nan 0.000 0.562 405 A N 0.587 123.380 122.820 -0.046 0.000 1.898 405 A HA 0.034 4.356 4.320 0.004 0.000 0.216 405 A C 2.310 179.935 177.584 0.068 0.000 1.181 405 A CA 1.939 53.935 52.037 -0.069 0.000 0.620 405 A CB -0.343 18.623 19.000 -0.056 0.000 0.819 405 A HN 0.384 nan 8.150 nan 0.000 0.442 406 K N -1.294 119.193 120.400 0.146 0.000 2.063 406 K HA -0.188 4.135 4.320 0.004 0.000 0.208 406 K C 1.920 178.591 176.600 0.118 0.000 1.048 406 K CA 1.842 58.291 56.287 0.270 0.000 0.928 406 K CB -0.296 32.393 32.500 0.314 0.000 0.713 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.291 118.700 119.070 -0.133 0.000 2.436 407 H HA 0.085 4.643 4.556 0.004 0.000 0.294 407 H C 1.877 177.073 175.328 -0.219 0.000 1.048 407 H CA 1.038 56.903 56.048 -0.305 0.000 1.353 407 H CB -0.024 29.473 29.762 -0.443 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.536 408 A N 0.560 123.297 122.820 -0.138 0.000 1.908 408 A HA -0.222 4.100 4.320 0.004 0.000 0.218 408 A C 2.048 179.605 177.584 -0.045 0.000 1.181 408 A CA 1.595 53.430 52.037 -0.336 0.000 0.627 408 A CB -0.996 17.426 19.000 -0.964 0.000 0.818 408 A HN 0.610 nan 8.150 nan 0.000 0.445 409 W N 0.808 122.087 121.300 -0.035 0.000 2.355 409 W HA -0.122 4.540 4.660 0.004 0.000 0.309 409 W C 2.367 178.846 176.519 -0.068 0.000 1.206 409 W CA 1.533 58.924 57.345 0.076 0.000 1.284 409 W CB -0.768 28.742 29.460 0.082 0.000 1.145 409 W HN 0.362 nan 8.180 nan 0.000 0.502 410 R N 0.266 120.668 120.500 -0.163 0.000 2.117 410 R HA -0.200 4.142 4.340 0.004 0.000 0.243 410 R C 1.578 177.691 176.300 -0.312 0.000 1.143 410 R CA 1.877 57.628 56.100 -0.582 0.000 0.968 410 R CB -0.537 28.986 30.300 -1.294 0.000 0.863 410 R HN 0.118 nan 8.270 nan 0.000 0.444 411 N N 0.132 118.723 118.700 -0.182 0.000 2.461 411 N HA 0.010 4.752 4.740 0.004 0.000 0.188 411 N C -0.407 175.074 175.510 -0.048 0.000 1.134 411 N CA 0.604 53.586 53.050 -0.114 0.000 0.878 411 N CB 0.488 38.922 38.487 -0.088 0.000 0.972 411 N HN 0.152 nan 8.380 nan 0.000 0.456 412 A N 0.553 123.396 122.820 0.038 0.000 2.544 412 A HA 0.244 4.566 4.320 0.004 0.000 0.301 412 A C 1.256 178.848 177.584 0.013 0.000 1.368 412 A CA -0.288 51.788 52.037 0.066 0.000 1.045 412 A CB -0.048 19.061 19.000 0.182 0.000 1.129 412 A HN 0.123 nan 8.150 nan 0.000 0.540 413 S N 2.055 117.718 115.700 -0.062 0.000 2.402 413 S HA -0.179 4.293 4.470 0.004 0.000 0.233 413 S C 1.736 176.290 174.600 -0.077 0.000 1.030 413 S CA 1.666 59.819 58.200 -0.079 0.000 1.003 413 S CB -0.162 62.956 63.200 -0.137 0.000 0.813 413 S HN 0.805 nan 8.310 nan 0.000 0.477 414 R N -0.449 119.971 120.500 -0.133 0.000 2.317 414 R HA 0.203 4.545 4.340 0.004 0.000 0.208 414 R C 0.141 176.452 176.300 0.017 0.000 0.914 414 R CA -0.092 55.935 56.100 -0.122 0.000 1.060 414 R CB 0.043 30.052 30.300 -0.485 0.000 1.015 414 R HN 0.278 nan 8.270 nan 0.000 0.498 415 C N 0.322 119.625 119.300 0.006 0.000 2.255 415 C HA 0.252 4.714 4.460 0.004 0.000 0.326 415 C C 1.837 176.790 174.990 -0.062 0.000 1.258 415 C CA -0.749 58.299 59.018 0.051 0.000 1.676 415 C CB 0.529 28.377 27.740 0.180 0.000 2.314 415 C HN 0.291 nan 8.230 nan 0.000 0.509 416 V N 5.976 125.796 119.914 -0.157 0.000 3.217 416 V HA 0.163 4.285 4.120 0.004 0.000 0.264 416 V C 1.878 177.987 176.094 0.026 0.000 1.135 416 V CA 2.288 64.381 62.300 -0.344 0.000 1.142 416 V CB -0.190 31.468 31.823 -0.275 0.000 0.754 416 V HN 1.081 nan 8.190 nan 0.000 0.484 417 G N -0.763 108.100 108.800 0.105 0.000 3.181 417 G HA2 -0.008 3.954 3.960 0.004 0.000 0.219 417 G HA3 -0.008 3.954 3.960 0.004 0.000 0.219 417 G C 1.370 176.346 174.900 0.127 0.000 1.182 417 G CA -0.249 44.936 45.100 0.141 0.000 0.791 417 G HN 0.448 nan 8.290 nan 0.000 0.537 418 R N -0.285 120.246 120.500 0.051 0.000 2.280 418 R HA 0.162 4.504 4.340 0.004 0.000 0.207 418 R C 2.091 177.928 176.300 -0.771 0.000 1.043 418 R CA 0.031 55.911 56.100 -0.366 0.000 1.006 418 R CB -0.196 29.980 30.300 -0.207 0.000 0.885 418 R HN 0.431 nan 8.270 nan 0.000 0.467 419 I N 1.135 121.351 120.570 -0.590 0.000 2.479 419 I HA -0.312 3.860 4.170 0.004 0.000 0.258 419 I C 1.396 177.330 176.117 -0.305 0.000 1.165 419 I CA 1.442 62.501 61.300 -0.403 0.000 1.422 419 I CB 0.165 38.139 38.000 -0.044 0.000 1.087 419 I HN 0.208 nan 8.210 nan 0.000 0.441 420 Q N 0.181 119.759 119.800 -0.371 0.000 2.360 420 Q HA -0.085 4.258 4.340 0.004 0.000 0.202 420 Q C 1.615 177.123 176.000 -0.819 0.000 0.915 420 Q CA 0.457 56.046 55.803 -0.357 0.000 0.943 420 Q CB -0.169 28.546 28.738 -0.037 0.000 1.064 420 Q HN 0.811 nan 8.270 nan 0.000 0.511 421 W N 1.241 121.771 121.300 -1.284 0.000 2.325 421 W HA -0.205 4.457 4.660 0.004 0.000 0.299 421 W C 1.269 177.416 176.519 -0.619 0.000 1.215 421 W CA 1.556 57.968 57.345 -1.555 0.000 1.244 421 W CB -1.131 27.633 29.460 -1.160 0.000 1.140 421 W HN 0.150 nan 8.180 nan 0.000 0.523 422 S N 0.453 115.337 115.700 -1.359 0.000 2.562 422 S HA 0.075 4.547 4.470 0.004 0.000 0.221 422 S C 0.616 174.937 174.600 -0.465 0.000 0.975 422 S CA 0.175 57.665 58.200 -1.184 0.000 0.918 422 S CB -0.331 61.956 63.200 -1.523 0.000 0.772 422 S HN 0.207 nan 8.310 nan 0.000 0.531 423 K N 1.272 121.503 120.400 -0.282 0.000 2.357 423 K HA 0.536 4.858 4.320 0.004 0.000 0.251 423 K C -1.505 175.186 176.600 0.152 0.000 1.069 423 K CA -0.385 55.873 56.287 -0.049 0.000 0.994 423 K CB 1.082 33.580 32.500 -0.002 0.000 1.411 423 K HN 0.223 nan 8.250 nan 0.000 0.450 424 L N 2.068 123.366 121.223 0.125 0.000 2.505 424 L HA 0.314 4.657 4.340 0.004 0.000 0.266 424 L C -1.498 175.368 176.870 -0.007 0.000 0.954 424 L CA -0.507 54.440 54.840 0.178 0.000 0.852 424 L CB 2.029 44.276 42.059 0.314 0.000 1.282 424 L HN 0.329 nan 8.230 nan 0.000 0.403 425 Q N 3.030 122.770 119.800 -0.100 0.000 2.314 425 Q HA 0.577 4.920 4.340 0.004 0.000 0.257 425 Q C -1.516 174.137 176.000 -0.579 0.000 0.975 425 Q CA -0.139 55.432 55.803 -0.387 0.000 0.933 425 Q CB 1.288 29.718 28.738 -0.512 0.000 1.195 425 Q HN 0.547 nan 8.270 nan 0.000 0.426 426 V N 5.987 125.565 119.914 -0.559 0.000 2.394 426 V HA 0.431 4.553 4.120 0.004 0.000 0.282 426 V C -0.700 175.016 176.094 -0.630 0.000 1.031 426 V CA -0.490 61.540 62.300 -0.450 0.000 0.881 426 V CB 0.507 32.191 31.823 -0.232 0.000 0.982 426 V HN 0.633 nan 8.190 nan 0.000 0.451 427 F N 2.558 122.384 119.950 -0.207 0.000 2.411 427 F HA 0.385 4.914 4.527 0.004 0.000 0.352 427 F C 0.389 176.027 175.800 -0.270 0.000 1.123 427 F CA -1.023 56.852 58.000 -0.207 0.000 1.044 427 F CB 1.217 40.108 39.000 -0.181 0.000 1.135 427 F HN 0.409 nan 8.300 nan 0.000 0.461 428 D N 3.175 123.547 120.400 -0.047 0.000 2.352 428 D HA 0.350 4.992 4.640 0.004 0.000 0.245 428 D C 0.112 176.234 176.300 -0.297 0.000 1.224 428 D CA 0.123 54.022 54.000 -0.169 0.000 0.879 428 D CB 1.197 41.942 40.800 -0.091 0.000 1.057 428 D HN 0.627 nan 8.370 nan 0.000 0.491 429 A N 4.668 127.127 122.820 -0.602 0.000 2.708 429 A HA 0.161 4.484 4.320 0.004 0.000 0.293 429 A C 1.601 178.877 177.584 -0.514 0.000 1.303 429 A CA -0.396 51.025 52.037 -1.027 0.000 0.949 429 A CB -0.019 17.817 19.000 -1.940 0.000 1.121 429 A HN 0.545 nan 8.150 nan 0.000 0.542 430 R N 0.462 120.799 120.500 -0.271 0.000 2.280 430 R HA -0.081 4.261 4.340 0.004 0.000 0.207 430 R C 0.667 176.924 176.300 -0.073 0.000 1.043 430 R CA 1.228 57.243 56.100 -0.142 0.000 1.006 430 R CB 0.031 30.296 30.300 -0.058 0.000 0.885 430 R HN 0.666 nan 8.270 nan 0.000 0.467 431 D N -0.692 119.699 120.400 -0.016 0.000 2.340 431 D HA -0.057 4.585 4.640 0.004 0.000 0.220 431 D C 0.326 176.708 176.300 0.137 0.000 1.039 431 D CA -0.233 53.809 54.000 0.070 0.000 0.866 431 D CB -0.488 40.375 40.800 0.105 0.000 0.913 431 D HN -0.008 nan 8.370 nan 0.000 0.523 432 C N 1.243 120.620 119.300 0.128 0.000 2.644 432 C HA 0.440 4.903 4.460 0.004 0.000 0.417 432 C C 1.867 177.032 174.990 0.292 0.000 1.304 432 C CA 0.753 59.938 59.018 0.278 0.000 2.035 432 C CB 0.046 28.003 27.740 0.362 0.000 2.673 432 C HN 0.576 nan 8.230 nan 0.000 0.602 433 T N 0.290 115.059 114.554 0.358 0.000 2.969 433 T HA 0.263 4.615 4.350 0.004 0.000 0.258 433 T C 0.343 175.236 174.700 0.321 0.000 0.962 433 T CA 0.631 62.959 62.100 0.380 0.000 0.903 433 T CB -0.111 68.897 68.868 0.232 0.000 1.177 433 T HN 0.895 nan 8.240 nan 0.000 0.511 434 T N -1.793 112.933 114.554 0.287 0.000 2.865 434 T HA 0.812 5.164 4.350 0.004 0.000 0.294 434 T C 1.374 176.181 174.700 0.178 0.000 1.119 434 T CA -0.215 62.000 62.100 0.192 0.000 1.007 434 T CB 1.479 70.468 68.868 0.202 0.000 1.225 434 T HN 0.089 nan 8.240 nan 0.000 0.515 435 A N 0.120 123.020 122.820 0.134 0.000 1.898 435 A HA -0.013 4.310 4.320 0.004 0.000 0.216 435 A C 1.986 179.537 177.584 -0.056 0.000 1.181 435 A CA 1.851 53.939 52.037 0.085 0.000 0.620 435 A CB -1.549 17.571 19.000 0.200 0.000 0.819 435 A HN 1.024 nan 8.150 nan 0.000 0.442 436 H N -0.640 118.494 119.070 0.107 0.000 2.319 436 H HA -0.094 4.465 4.556 0.004 0.000 0.297 436 H C 2.371 177.700 175.328 0.000 0.000 1.097 436 H CA 1.867 57.915 56.048 0.000 0.000 1.285 436 H CB -0.291 29.571 29.762 0.166 0.000 1.368 436 H HN 0.496 nan 8.280 nan 0.000 0.495 437 G N -0.092 108.834 108.800 0.210 0.000 2.418 437 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 437 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 437 G C 1.619 176.689 174.900 0.282 0.000 1.158 437 G CA 1.068 46.301 45.100 0.221 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.545 438 M N -0.524 119.188 119.600 0.186 0.000 2.086 438 M HA 0.028 4.510 4.480 0.004 0.000 0.261 438 M C 2.320 178.668 176.300 0.080 0.000 1.067 438 M CA 1.326 56.679 55.300 0.089 0.000 1.116 438 M CB -0.452 31.978 32.600 -0.282 0.000 1.348 438 M HN 0.299 nan 8.290 nan 0.000 0.407 439 F N 1.297 121.034 119.950 -0.355 0.000 2.095 439 F HA -0.315 4.214 4.527 0.004 0.000 0.298 439 F C 2.136 177.829 175.800 -0.178 0.000 1.104 439 F CA 2.049 59.771 58.000 -0.463 0.000 1.232 439 F CB -0.236 38.091 39.000 -1.121 0.000 0.987 439 F HN 0.176 nan 8.300 nan 0.000 0.475 440 N N -0.553 118.003 118.700 -0.240 0.000 2.084 440 N HA -0.257 4.485 4.740 0.004 0.000 0.190 440 N C 1.810 177.174 175.510 -0.244 0.000 1.030 440 N CA 1.967 54.832 53.050 -0.308 0.000 0.849 440 N CB -0.700 37.678 38.487 -0.181 0.000 1.012 440 N HN 0.480 nan 8.380 nan 0.000 0.423 441 Y N 0.344 120.602 120.300 -0.071 0.000 2.165 441 Y HA -0.136 4.417 4.550 0.004 0.000 0.286 441 Y C 2.117 177.974 175.900 -0.072 0.000 1.155 441 Y CA 1.194 59.267 58.100 -0.044 0.000 1.164 441 Y CB -0.083 38.458 38.460 0.134 0.000 0.978 441 Y HN 0.148 nan 8.280 nan 0.000 0.513 442 I N -1.697 118.951 120.570 0.130 0.000 2.286 442 I HA -0.323 3.849 4.170 0.004 0.000 0.245 442 I C 2.304 178.360 176.117 -0.103 0.000 1.104 442 I CA 0.695 62.011 61.300 0.027 0.000 1.397 442 I CB -0.483 37.533 38.000 0.027 0.000 1.072 442 I HN 0.313 nan 8.210 nan 0.000 0.417 443 C N 1.008 120.138 119.300 -0.283 0.000 2.413 443 C HA -0.160 4.303 4.460 0.004 0.000 0.276 443 C C 2.626 177.521 174.990 -0.159 0.000 1.236 443 C CA 0.996 59.839 59.018 -0.291 0.000 1.735 443 C CB -1.420 26.021 27.740 -0.498 0.000 2.031 443 C HN 0.558 nan 8.230 nan 0.000 0.474 444 N N -0.162 118.430 118.700 -0.181 0.000 2.166 444 N HA -0.139 4.604 4.740 0.004 0.000 0.186 444 N C 1.423 176.842 175.510 -0.152 0.000 1.019 444 N CA 1.449 54.387 53.050 -0.187 0.000 0.856 444 N CB -0.871 37.440 38.487 -0.294 0.000 0.993 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.333 119.254 119.070 -0.249 0.000 2.321 445 H HA -0.021 4.537 4.556 0.004 0.000 0.300 445 H C 1.829 177.181 175.328 0.040 0.000 1.087 445 H CA 1.570 57.543 56.048 -0.125 0.000 1.319 445 H CB 0.086 29.820 29.762 -0.047 0.000 1.379 445 H HN -0.095 nan 8.280 nan 0.000 0.501 446 V N 0.908 120.957 119.914 0.225 0.000 2.332 446 V HA -0.255 3.868 4.120 0.004 0.000 0.248 446 V C 2.493 178.663 176.094 0.128 0.000 1.055 446 V CA 2.268 64.662 62.300 0.158 0.000 1.038 446 V CB -0.496 31.344 31.823 0.028 0.000 0.651 446 V HN 0.421 nan 8.190 nan 0.000 0.450 447 K N -1.041 119.405 120.400 0.077 0.000 2.031 447 K HA -0.205 4.117 4.320 0.004 0.000 0.205 447 K C 2.272 178.922 176.600 0.084 0.000 1.049 447 K CA 1.693 58.012 56.287 0.054 0.000 0.939 447 K CB -0.325 32.184 32.500 0.015 0.000 0.717 447 K HN 0.521 nan 8.250 nan 0.000 0.438 448 Y N 0.772 121.079 120.300 0.011 0.000 2.145 448 Y HA -0.243 4.310 4.550 0.004 0.000 0.286 448 Y C 1.953 177.909 175.900 0.093 0.000 1.145 448 Y CA 1.890 60.024 58.100 0.057 0.000 1.148 448 Y CB -0.302 38.215 38.460 0.096 0.000 0.981 448 Y HN 0.156 nan 8.280 nan 0.000 0.507 449 A N -0.717 122.277 122.820 0.290 0.000 1.898 449 A HA -0.136 4.186 4.320 0.004 0.000 0.216 449 A C 2.197 179.849 177.584 0.113 0.000 1.181 449 A CA 2.074 54.248 52.037 0.229 0.000 0.620 449 A CB -1.295 17.895 19.000 0.316 0.000 0.819 449 A HN 0.512 nan 8.150 nan 0.000 0.442 450 T N -0.246 114.370 114.554 0.104 0.000 2.674 450 T HA -0.160 4.192 4.350 0.004 0.000 0.265 450 T C 1.062 175.770 174.700 0.013 0.000 1.039 450 T CA 1.286 63.431 62.100 0.076 0.000 1.150 450 T CB -0.519 68.391 68.868 0.071 0.000 0.864 450 T HN 0.753 nan 8.240 nan 0.000 0.427 451 N N 0.911 119.587 118.700 -0.040 0.000 2.727 451 N HA -0.260 4.482 4.740 0.004 0.000 0.249 451 N C -0.679 174.800 175.510 -0.051 0.000 1.048 451 N CA 0.599 53.595 53.050 -0.089 0.000 0.714 451 N CB -0.810 37.581 38.487 -0.160 0.000 0.959 451 N HN 0.521 nan 8.380 nan 0.000 0.544 452 K N -2.208 118.176 120.400 -0.027 0.000 3.020 452 K HA -0.272 4.050 4.320 0.004 0.000 0.266 452 K C 1.026 177.612 176.600 -0.024 0.000 1.067 452 K CA 1.014 57.288 56.287 -0.022 0.000 0.780 452 K CB -1.823 30.660 32.500 -0.028 0.000 1.220 452 K HN 0.868 nan 8.250 nan 0.000 0.483 453 G N 0.523 109.318 108.800 -0.009 0.000 2.259 453 G HA2 -0.318 3.644 3.960 0.004 0.000 0.217 453 G HA3 -0.318 3.644 3.960 0.004 0.000 0.217 453 G C -0.095 174.796 174.900 -0.015 0.000 1.001 453 G CA 0.096 45.192 45.100 -0.006 0.000 0.627 453 G HN 0.470 nan 8.290 nan 0.000 0.501 454 N N 1.311 119.988 118.700 -0.038 0.000 3.124 454 N HA 0.402 5.144 4.740 0.004 0.000 0.284 454 N C 0.120 175.603 175.510 -0.046 0.000 1.209 454 N CA -0.666 52.344 53.050 -0.066 0.000 1.149 454 N CB -0.132 38.310 38.487 -0.075 0.000 1.434 454 N HN 0.132 nan 8.380 nan 0.000 0.529 455 L N 2.419 123.643 121.223 0.001 0.000 2.490 455 L HA 0.097 4.439 4.340 0.004 0.000 0.274 455 L C 0.671 177.663 176.870 0.205 0.000 1.201 455 L CA 0.895 55.815 54.840 0.133 0.000 0.869 455 L CB 0.330 42.564 42.059 0.293 0.000 1.123 455 L HN 0.360 nan 8.230 nan 0.000 0.484 456 R N 1.624 122.253 120.500 0.214 0.000 2.534 456 R HA 0.449 4.791 4.340 0.004 0.000 0.301 456 R C -0.465 176.027 176.300 0.320 0.000 0.961 456 R CA -0.703 55.554 56.100 0.263 0.000 0.871 456 R CB 1.605 31.949 30.300 0.073 0.000 1.170 456 R HN 0.568 nan 8.270 nan 0.000 0.446 457 S N 1.448 117.340 115.700 0.320 0.000 2.549 457 S HA 0.408 4.880 4.470 0.004 0.000 0.286 457 S C -0.180 174.490 174.600 0.116 0.000 1.314 457 S CA -0.141 58.145 58.200 0.143 0.000 1.062 457 S CB 1.096 64.350 63.200 0.089 0.000 0.865 457 S HN 0.709 nan 8.310 nan 0.000 0.498 458 A N 2.511 125.351 122.820 0.032 0.000 2.612 458 A HA 0.826 5.148 4.320 0.004 0.000 0.293 458 A C -1.303 176.294 177.584 0.022 0.000 1.075 458 A CA -0.676 51.311 52.037 -0.084 0.000 0.680 458 A CB 1.176 20.048 19.000 -0.213 0.000 1.279 458 A HN 0.801 nan 8.150 nan 0.000 0.411 459 I N 0.275 120.854 120.570 0.014 0.000 2.722 459 I HA 0.652 4.824 4.170 0.004 0.000 0.295 459 I C -1.142 175.089 176.117 0.189 0.000 1.161 459 I CA -0.080 61.352 61.300 0.221 0.000 1.032 459 I CB 2.421 40.510 38.000 0.148 0.000 1.244 459 I HN 0.605 nan 8.210 nan 0.000 0.421 460 T N 7.804 122.507 114.554 0.249 0.000 2.792 460 T HA 0.587 4.940 4.350 0.004 0.000 0.280 460 T C -0.440 174.079 174.700 -0.301 0.000 0.990 460 T CA -0.242 61.847 62.100 -0.018 0.000 0.960 460 T CB 1.003 69.865 68.868 -0.010 0.000 0.939 460 T HN 0.305 nan 8.240 nan 0.000 0.439 461 I N 4.015 124.299 120.570 -0.477 0.000 2.382 461 I HA 0.408 4.581 4.170 0.004 0.000 0.285 461 I C -0.563 175.229 176.117 -0.541 0.000 1.007 461 I CA -0.681 60.371 61.300 -0.413 0.000 1.142 461 I CB 0.774 38.524 38.000 -0.416 0.000 1.289 461 I HN 0.467 nan 8.210 nan 0.000 0.453 462 F N 6.612 126.489 119.950 -0.122 0.000 2.362 462 F HA 0.453 4.982 4.527 0.004 0.000 0.311 462 F C -1.874 173.790 175.800 -0.228 0.000 1.161 462 F CA -2.250 55.588 58.000 -0.270 0.000 1.085 462 F CB -0.109 38.742 39.000 -0.247 0.000 1.311 462 F HN 0.212 nan 8.300 nan 0.000 0.524 463 P HA 0.015 nan 4.420 nan 0.000 0.267 463 P C -1.020 176.220 177.300 -0.101 0.000 1.200 463 P CA -0.260 62.691 63.100 -0.250 0.000 0.772 463 P CB 0.260 31.695 31.700 -0.443 0.000 0.855 464 Q N 2.478 122.151 119.800 -0.212 0.000 2.443 464 Q HA 0.169 4.511 4.340 0.004 0.000 0.232 464 Q C 0.146 176.017 176.000 -0.214 0.000 1.026 464 Q CA -0.634 54.846 55.803 -0.537 0.000 0.924 464 Q CB 0.653 28.768 28.738 -1.038 0.000 1.256 464 Q HN 0.299 nan 8.270 nan 0.000 0.519 465 R N 0.237 120.612 120.500 -0.208 0.000 2.640 465 R HA -0.017 4.326 4.340 0.004 0.000 0.270 465 R C 0.259 176.514 176.300 -0.075 0.000 1.024 465 R CA 1.147 57.203 56.100 -0.073 0.000 1.085 465 R CB 0.486 30.740 30.300 -0.077 0.000 0.963 465 R HN 0.968 nan 8.270 nan 0.000 0.426 466 T N -0.714 113.840 114.554 -0.001 0.000 3.556 466 T HA 0.014 4.367 4.350 0.004 0.000 0.204 466 T C 0.857 175.566 174.700 0.015 0.000 0.896 466 T CA 0.231 62.325 62.100 -0.011 0.000 1.380 466 T CB -0.278 68.579 68.868 -0.017 0.000 1.584 466 T HN 0.707 nan 8.240 nan 0.000 0.411 467 D N 0.869 121.308 120.400 0.065 0.000 2.349 467 D HA 0.305 4.947 4.640 0.004 0.000 0.214 467 D C 1.620 177.961 176.300 0.068 0.000 1.063 467 D CA 0.600 54.644 54.000 0.073 0.000 0.847 467 D CB -0.447 40.416 40.800 0.105 0.000 0.933 467 D HN 0.935 nan 8.370 nan 0.000 0.513 468 G N 0.809 109.649 108.800 0.068 0.000 2.179 468 G HA2 -0.379 3.583 3.960 0.004 0.000 0.260 468 G HA3 -0.379 3.583 3.960 0.004 0.000 0.260 468 G C 1.023 175.935 174.900 0.021 0.000 0.977 468 G CA 0.500 45.620 45.100 0.034 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.533 469 K N -0.677 119.753 120.400 0.051 0.000 2.353 469 K HA 0.254 4.577 4.320 0.004 0.000 0.195 469 K C 0.656 177.075 176.600 -0.302 0.000 1.031 469 K CA 0.406 56.632 56.287 -0.102 0.000 1.079 469 K CB 0.307 32.741 32.500 -0.110 0.000 0.857 469 K HN 0.543 nan 8.250 nan 0.000 0.535 470 H N 0.028 119.097 119.070 -0.002 0.000 2.651 470 H HA 0.175 4.733 4.556 0.004 0.000 0.241 470 H C -1.172 174.154 175.328 -0.002 0.000 1.225 470 H CA -0.793 55.247 56.048 -0.014 0.000 0.942 470 H CB 0.276 30.045 29.762 0.011 0.000 1.996 470 H HN -0.025 nan 8.280 nan 0.000 0.600 471 D N 0.496 120.941 120.400 0.075 0.000 2.424 471 D HA 0.019 4.661 4.640 0.004 0.000 0.244 471 D C -0.008 176.331 176.300 0.066 0.000 1.134 471 D CA 0.325 54.395 54.000 0.117 0.000 0.881 471 D CB 0.496 41.340 40.800 0.073 0.000 1.191 471 D HN 0.113 nan 8.370 nan 0.000 0.445 472 F N 2.427 122.407 119.950 0.050 0.000 2.427 472 F HA 0.349 4.878 4.527 0.004 0.000 0.352 472 F C 1.056 176.875 175.800 0.033 0.000 1.100 472 F CA -0.086 57.927 58.000 0.021 0.000 1.191 472 F CB 0.684 39.695 39.000 0.018 0.000 1.128 472 F HN -0.135 nan 8.300 nan 0.000 0.533 473 R N 1.976 122.576 120.500 0.166 0.000 2.604 473 R HA 0.451 4.793 4.340 0.004 0.000 0.281 473 R C -1.668 174.758 176.300 0.211 0.000 1.020 473 R CA -0.941 55.264 56.100 0.176 0.000 0.899 473 R CB 1.864 32.261 30.300 0.162 0.000 1.205 473 R HN 0.349 nan 8.270 nan 0.000 0.450 474 V N 3.220 123.231 119.914 0.162 0.000 2.408 474 V HA 0.112 4.234 4.120 0.004 0.000 0.267 474 V C 0.480 176.740 176.094 0.277 0.000 1.047 474 V CA -0.291 62.112 62.300 0.172 0.000 0.937 474 V CB 0.917 32.781 31.823 0.068 0.000 0.999 474 V HN 0.729 nan 8.190 nan 0.000 0.472 475 W N 2.322 123.659 121.300 0.062 0.000 2.518 475 W HA 0.056 4.718 4.660 0.004 0.000 0.273 475 W C 1.030 177.596 176.519 0.078 0.000 1.247 475 W CA -0.424 57.040 57.345 0.198 0.000 1.288 475 W CB -0.627 29.061 29.460 0.380 0.000 1.107 475 W HN 0.519 nan 8.180 nan 0.000 0.586 476 N N 0.107 118.835 118.700 0.047 0.000 2.454 476 N HA -0.001 4.741 4.740 0.004 0.000 0.254 476 N C 1.311 176.659 175.510 -0.270 0.000 1.228 476 N CA 0.892 53.663 53.050 -0.466 0.000 0.900 476 N CB 0.755 39.048 38.487 -0.323 0.000 1.089 476 N HN -0.093 nan 8.380 nan 0.000 0.449 477 S N 0.980 116.496 115.700 -0.307 0.000 2.436 477 S HA -0.028 4.445 4.470 0.004 0.000 0.228 477 S C 0.290 174.785 174.600 -0.176 0.000 1.014 477 S CA 0.577 58.678 58.200 -0.165 0.000 0.950 477 S CB 0.042 63.200 63.200 -0.070 0.000 0.784 477 S HN 0.649 nan 8.310 nan 0.000 0.504 478 Q N -0.498 119.175 119.800 -0.212 0.000 2.423 478 Q HA 0.519 4.861 4.340 0.004 0.000 0.278 478 Q C 0.242 176.087 176.000 -0.259 0.000 1.097 478 Q CA -0.550 55.121 55.803 -0.221 0.000 0.809 478 Q CB 2.027 30.674 28.738 -0.150 0.000 1.391 478 Q HN 0.095 nan 8.270 nan 0.000 0.428 479 L N 0.592 121.659 121.223 -0.261 0.000 2.083 479 L HA -0.034 4.308 4.340 0.004 0.000 0.209 479 L C 0.512 177.213 176.870 -0.282 0.000 1.083 479 L CA 1.356 56.056 54.840 -0.232 0.000 0.752 479 L CB -0.080 41.843 42.059 -0.227 0.000 0.899 479 L HN 0.513 nan 8.230 nan 0.000 0.433 480 I N -0.197 120.112 120.570 -0.435 0.000 2.382 480 I HA 0.344 4.516 4.170 0.004 0.000 0.286 480 I C -0.162 175.366 176.117 -0.983 0.000 1.002 480 I CA -0.152 60.733 61.300 -0.692 0.000 1.135 480 I CB 1.422 38.934 38.000 -0.815 0.000 1.288 480 I HN 0.043 nan 8.210 nan 0.000 0.448 481 R N 4.252 124.326 120.500 -0.710 0.000 2.734 481 R HA 0.502 4.844 4.340 0.004 0.000 0.271 481 R C -1.676 174.400 176.300 -0.373 0.000 1.021 481 R CA -1.069 54.719 56.100 -0.521 0.000 0.893 481 R CB 2.417 32.593 30.300 -0.206 0.000 1.244 481 R HN 0.380 nan 8.270 nan 0.000 0.464 482 Y N 0.189 120.528 120.300 0.064 0.000 2.334 482 Y HA 0.472 5.025 4.550 0.004 0.000 0.328 482 Y C 0.797 176.759 175.900 0.103 0.000 1.130 482 Y CA -0.762 57.425 58.100 0.145 0.000 1.163 482 Y CB 1.593 40.232 38.460 0.299 0.000 1.207 482 Y HN 0.618 nan 8.280 nan 0.000 0.471 483 A N 1.678 124.650 122.820 0.253 0.000 2.366 483 A HA 0.604 4.926 4.320 0.004 0.000 0.249 483 A C 0.390 177.864 177.584 -0.183 0.000 1.084 483 A CA 0.251 52.277 52.037 -0.018 0.000 0.794 483 A CB -0.133 18.867 19.000 0.000 0.000 1.034 483 A HN 0.887 nan 8.150 nan 0.000 0.491 484 G N -0.454 108.107 108.800 -0.398 0.000 2.590 484 G HA2 0.580 4.542 3.960 0.004 0.000 0.310 484 G HA3 0.580 4.542 3.960 0.004 0.000 0.310 484 G C -1.475 173.159 174.900 -0.443 0.000 1.347 484 G CA -0.278 44.638 45.100 -0.307 0.000 0.963 484 G HN 0.545 nan 8.290 nan 0.000 0.494 485 Y N 1.140 121.461 120.300 0.035 0.000 2.327 485 Y HA 0.407 4.960 4.550 0.004 0.000 0.325 485 Y C 0.323 176.227 175.900 0.006 0.000 0.999 485 Y CA -1.153 56.964 58.100 0.028 0.000 1.195 485 Y CB 2.392 40.869 38.460 0.028 0.000 1.132 485 Y HN 0.486 nan 8.280 nan 0.000 0.455 486 K N 3.535 124.011 120.400 0.127 0.000 2.349 486 K HA 0.186 4.508 4.320 0.004 0.000 0.288 486 K C -0.384 176.261 176.600 0.074 0.000 1.058 486 K CA -0.088 56.243 56.287 0.075 0.000 0.953 486 K CB 0.561 33.089 32.500 0.046 0.000 0.997 486 K HN 0.509 nan 8.250 nan 0.000 0.477 487 Q N 4.707 124.539 119.800 0.053 0.000 2.260 487 Q HA 0.190 4.533 4.340 0.004 0.000 0.238 487 Q C -1.761 174.250 176.000 0.019 0.000 0.948 487 Q CA -2.021 53.801 55.803 0.031 0.000 0.895 487 Q CB 0.802 29.552 28.738 0.019 0.000 1.218 487 Q HN 0.497 nan 8.270 nan 0.000 0.470 488 P HA -0.149 nan 4.420 nan 0.000 0.222 488 P C 0.416 177.719 177.300 0.005 0.000 1.147 488 P CA 1.206 64.309 63.100 0.006 0.000 0.790 488 P CB 0.181 31.880 31.700 -0.001 0.000 0.780 489 D N -1.772 118.630 120.400 0.004 0.000 2.349 489 D HA 0.070 4.712 4.640 0.004 0.000 0.224 489 D C 1.472 177.775 176.300 0.006 0.000 1.029 489 D CA 0.631 54.633 54.000 0.003 0.000 0.879 489 D CB -0.876 39.924 40.800 -0.000 0.000 0.906 489 D HN 0.222 nan 8.370 nan 0.000 0.528 490 G N 0.028 108.835 108.800 0.010 0.000 2.217 490 G HA2 -0.295 3.667 3.960 0.004 0.000 0.246 490 G HA3 -0.295 3.667 3.960 0.004 0.000 0.246 490 G C 0.475 175.383 174.900 0.014 0.000 0.990 490 G CA 0.387 45.495 45.100 0.013 0.000 0.627 490 G HN 0.851 nan 8.290 nan 0.000 0.522 491 S N -0.006 115.702 115.700 0.013 0.000 2.593 491 S HA 0.646 5.119 4.470 0.004 0.000 0.269 491 S C 0.094 174.705 174.600 0.019 0.000 1.334 491 S CA 0.763 58.970 58.200 0.012 0.000 1.015 491 S CB 1.779 64.985 63.200 0.009 0.000 0.912 491 S HN 0.660 nan 8.310 nan 0.000 0.541 492 T N 2.142 116.703 114.554 0.012 0.000 2.829 492 T HA 0.534 4.886 4.350 0.004 0.000 0.280 492 T C -0.843 173.868 174.700 0.019 0.000 0.999 492 T CA -0.571 61.539 62.100 0.017 0.000 0.983 492 T CB 1.161 70.021 68.868 -0.014 0.000 0.968 492 T HN 0.587 nan 8.240 nan 0.000 0.446 493 L N 3.212 124.481 121.223 0.077 0.000 2.307 493 L HA 0.739 5.081 4.340 0.004 0.000 0.284 493 L C 0.683 177.624 176.870 0.118 0.000 1.023 493 L CA 1.017 55.916 54.840 0.099 0.000 0.810 493 L CB 0.088 42.229 42.059 0.137 0.000 1.231 493 L HN 0.990 nan 8.230 nan 0.000 0.423 494 G N 4.088 112.886 108.800 -0.004 0.000 2.525 494 G HA2 -0.246 3.717 3.960 0.004 0.000 0.248 494 G HA3 -0.246 3.717 3.960 0.004 0.000 0.248 494 G C -0.641 174.021 174.900 -0.397 0.000 1.238 494 G CA 0.035 45.089 45.100 -0.075 0.000 0.926 494 G HN 0.848 nan 8.290 nan 0.000 0.574 495 D N 1.604 121.862 120.400 -0.237 0.000 2.339 495 D HA 0.515 5.157 4.640 0.004 0.000 0.241 495 D C -0.854 175.364 176.300 -0.138 0.000 1.183 495 D CA -1.913 51.911 54.000 -0.293 0.000 0.859 495 D CB 1.262 42.195 40.800 0.221 0.000 1.067 495 D HN 0.005 nan 8.370 nan 0.000 0.484 496 P HA -0.068 nan 4.420 nan 0.000 0.220 496 P C 0.936 178.241 177.300 0.008 0.000 1.148 496 P CA 0.798 63.863 63.100 -0.059 0.000 0.803 496 P CB 0.220 31.887 31.700 -0.054 0.000 0.782 497 A N -0.275 122.572 122.820 0.045 0.000 2.070 497 A HA -0.158 4.164 4.320 0.004 0.000 0.220 497 A C 1.672 179.318 177.584 0.104 0.000 1.159 497 A CA 1.523 53.616 52.037 0.094 0.000 0.656 497 A CB -0.919 18.164 19.000 0.139 0.000 0.800 497 A HN 0.164 nan 8.150 nan 0.000 0.453 498 N N -0.681 118.068 118.700 0.082 0.000 2.204 498 N HA 0.143 4.885 4.740 0.004 0.000 0.219 498 N C 1.130 176.665 175.510 0.042 0.000 1.151 498 N CA 0.277 53.383 53.050 0.093 0.000 0.867 498 N CB 0.599 39.148 38.487 0.104 0.000 1.043 498 N HN 0.197 nan 8.380 nan 0.000 0.516 499 V N 1.027 120.946 119.914 0.008 0.000 2.287 499 V HA -0.280 3.843 4.120 0.004 0.000 0.248 499 V C 2.575 178.647 176.094 -0.038 0.000 1.053 499 V CA 1.837 64.119 62.300 -0.031 0.000 1.027 499 V CB -0.397 31.421 31.823 -0.007 0.000 0.646 499 V HN 0.373 nan 8.190 nan 0.000 0.447 500 Q N -0.951 118.842 119.800 -0.013 0.000 2.020 500 Q HA -0.233 4.109 4.340 0.004 0.000 0.202 500 Q C 2.205 178.061 176.000 -0.240 0.000 0.982 500 Q CA 2.234 57.982 55.803 -0.091 0.000 0.838 500 Q CB -0.225 28.503 28.738 -0.017 0.000 0.899 500 Q HN 0.624 nan 8.270 nan 0.000 0.423 501 F N 0.968 120.706 119.950 -0.354 0.000 2.126 501 F HA -0.212 4.317 4.527 0.004 0.000 0.299 501 F C 2.140 177.785 175.800 -0.257 0.000 1.096 501 F CA 1.919 59.671 58.000 -0.413 0.000 1.255 501 F CB -0.468 38.387 39.000 -0.242 0.000 0.997 501 F HN 0.040 nan 8.300 nan 0.000 0.479 502 T N 0.125 114.580 114.554 -0.165 0.000 2.684 502 T HA -0.243 4.109 4.350 0.004 0.000 0.267 502 T C 1.730 176.326 174.700 -0.173 0.000 1.036 502 T CA 1.936 63.915 62.100 -0.201 0.000 1.148 502 T CB -0.408 68.349 68.868 -0.185 0.000 0.863 502 T HN 0.402 nan 8.240 nan 0.000 0.436 503 E N 0.387 120.495 120.200 -0.153 0.000 2.118 503 E HA -0.083 4.270 4.350 0.004 0.000 0.195 503 E C 2.165 178.660 176.600 -0.175 0.000 0.992 503 E CA 0.924 57.256 56.400 -0.113 0.000 0.804 503 E CB -0.300 29.341 29.700 -0.097 0.000 0.741 503 E HN 0.504 nan 8.360 nan 0.000 0.458 504 I N 0.515 120.900 120.570 -0.309 0.000 2.202 504 I HA -0.316 3.856 4.170 0.004 0.000 0.242 504 I C 2.442 178.374 176.117 -0.308 0.000 1.091 504 I CA 0.658 61.772 61.300 -0.310 0.000 1.368 504 I CB -0.310 37.457 38.000 -0.387 0.000 1.058 504 I HN 0.251 nan 8.210 nan 0.000 0.410 505 C N 0.865 119.885 119.300 -0.467 0.000 2.413 505 C HA -0.173 4.289 4.460 0.004 0.000 0.276 505 C C 2.750 177.716 174.990 -0.040 0.000 1.236 505 C CA 0.693 59.496 59.018 -0.358 0.000 1.735 505 C CB -0.896 26.505 27.740 -0.566 0.000 2.031 505 C HN 0.434 nan 8.230 nan 0.000 0.474 506 I N 0.640 121.245 120.570 0.059 0.000 2.208 506 I HA -0.296 3.876 4.170 0.004 0.000 0.245 506 I C 2.780 178.901 176.117 0.007 0.000 1.097 506 I CA 1.950 63.321 61.300 0.118 0.000 1.363 506 I CB -0.623 37.447 38.000 0.117 0.000 1.051 506 I HN 0.483 nan 8.210 nan 0.000 0.413 507 Q N 0.536 120.303 119.800 -0.056 0.000 2.170 507 Q HA -0.244 4.098 4.340 0.004 0.000 0.203 507 Q C 1.908 177.847 176.000 -0.101 0.000 0.976 507 Q CA 1.297 57.047 55.803 -0.089 0.000 0.858 507 Q CB 0.075 28.738 28.738 -0.125 0.000 0.907 507 Q HN 0.434 nan 8.270 nan 0.000 0.433 508 Q N -0.993 118.745 119.800 -0.103 0.000 2.482 508 Q HA 0.092 4.434 4.340 0.004 0.000 0.209 508 Q C 1.007 176.962 176.000 -0.075 0.000 0.961 508 Q CA 0.992 56.730 55.803 -0.108 0.000 0.945 508 Q CB 0.935 29.588 28.738 -0.141 0.000 1.012 508 Q HN 0.635 nan 8.270 nan 0.000 0.515 509 G N -0.352 108.430 108.800 -0.031 0.000 2.211 509 G HA2 -0.213 3.749 3.960 0.004 0.000 0.201 509 G HA3 -0.213 3.749 3.960 0.004 0.000 0.201 509 G C -0.437 174.492 174.900 0.049 0.000 0.997 509 G CA -0.288 44.802 45.100 -0.016 0.000 0.652 509 G HN 0.299 nan 8.290 nan 0.000 0.500 510 W N 3.979 125.210 121.300 -0.116 0.000 2.347 510 W HA 0.510 5.172 4.660 0.004 0.000 0.333 510 W C 0.600 177.089 176.519 -0.049 0.000 1.383 510 W CA -0.099 57.194 57.345 -0.086 0.000 1.283 510 W CB 0.397 29.803 29.460 -0.089 0.000 1.253 510 W HN 0.171 nan 8.180 nan 0.000 0.563 511 K N 6.225 126.366 120.400 -0.431 0.000 2.284 511 K HA 0.519 4.841 4.320 0.004 0.000 0.287 511 K C 0.053 176.055 176.600 -0.997 0.000 1.081 511 K CA -0.458 55.526 56.287 -0.505 0.000 0.910 511 K CB 0.555 32.868 32.500 -0.311 0.000 1.088 511 K HN 0.445 nan 8.250 nan 0.000 0.478 512 A N 4.715 127.045 122.820 -0.817 0.000 2.328 512 A HA 0.287 4.609 4.320 0.004 0.000 0.284 512 A C -1.602 175.664 177.584 -0.529 0.000 1.160 512 A CA -1.413 50.041 52.037 -0.973 0.000 0.818 512 A CB 0.288 19.116 19.000 -0.287 0.000 1.087 512 A HN 0.519 nan 8.150 nan 0.000 0.504 513 P HA -0.098 nan 4.420 nan 0.000 0.220 513 P C -0.016 177.147 177.300 -0.228 0.000 1.148 513 P CA 0.541 63.521 63.100 -0.200 0.000 0.803 513 P CB 0.015 31.694 31.700 -0.036 0.000 0.782 514 R N -1.672 118.602 120.500 -0.377 0.000 3.336 514 R HA -0.109 4.233 4.340 0.004 0.000 0.260 514 R C 0.656 176.732 176.300 -0.372 0.000 1.032 514 R CA 0.305 55.913 56.100 -0.819 0.000 0.693 514 R CB -2.504 27.388 30.300 -0.680 0.000 1.134 514 R HN 0.359 nan 8.270 nan 0.000 0.433 515 G N -0.701 108.058 108.800 -0.068 0.000 3.016 515 G HA2 0.424 4.386 3.960 0.004 0.000 0.270 515 G HA3 0.424 4.386 3.960 0.004 0.000 0.270 515 G C 0.214 175.203 174.900 0.147 0.000 1.352 515 G CA -0.589 44.538 45.100 0.045 0.000 1.060 515 G HN 0.176 nan 8.290 nan 0.000 0.538 516 R N -1.609 118.919 120.500 0.047 0.000 2.161 516 R HA 0.188 4.531 4.340 0.004 0.000 0.213 516 R C -0.012 175.993 176.300 -0.493 0.000 1.055 516 R CA 0.763 56.764 56.100 -0.164 0.000 0.996 516 R CB -0.077 30.081 30.300 -0.236 0.000 0.901 516 R HN 0.359 nan 8.270 nan 0.000 0.456 517 F N 0.923 120.909 119.950 0.061 0.000 2.576 517 F HA 0.259 4.788 4.527 0.004 0.000 0.365 517 F C -1.089 174.808 175.800 0.163 0.000 1.506 517 F CA -1.113 56.748 58.000 -0.232 0.000 1.113 517 F CB 0.904 39.575 39.000 -0.548 0.000 1.293 517 F HN -0.215 nan 8.300 nan 0.000 0.540 518 D N 1.710 122.391 120.400 0.469 0.000 2.316 518 D HA 0.178 4.821 4.640 0.004 0.000 0.245 518 D C 0.212 176.850 176.300 0.564 0.000 1.171 518 D CA 0.090 54.401 54.000 0.518 0.000 0.856 518 D CB 2.187 43.338 40.800 0.584 0.000 1.090 518 D HN -0.048 nan 8.370 nan 0.000 0.476 519 V N 3.778 123.962 119.914 0.449 0.000 2.529 519 V HA -0.009 4.113 4.120 0.004 0.000 0.292 519 V C 1.010 177.176 176.094 0.121 0.000 1.028 519 V CA -0.292 62.130 62.300 0.203 0.000 1.074 519 V CB 0.240 32.134 31.823 0.118 0.000 0.958 519 V HN 0.357 nan 8.190 nan 0.000 0.481 520 L N 8.500 129.686 121.223 -0.062 0.000 2.467 520 L HA 0.276 4.618 4.340 0.004 0.000 0.270 520 L C -1.640 175.060 176.870 -0.284 0.000 1.205 520 L CA -1.241 53.418 54.840 -0.301 0.000 0.828 520 L CB 0.577 42.548 42.059 -0.148 0.000 1.101 520 L HN 0.490 nan 8.230 nan 0.000 0.479 521 P HA 0.170 nan 4.420 nan 0.000 0.276 521 P C -0.943 176.296 177.300 -0.101 0.000 1.252 521 P CA -0.483 62.446 63.100 -0.285 0.000 0.802 521 P CB 0.824 32.226 31.700 -0.497 0.000 1.035 522 L N 1.260 122.503 121.223 0.033 0.000 2.371 522 L HA 0.259 4.601 4.340 0.004 0.000 0.272 522 L C 0.512 177.453 176.870 0.118 0.000 1.124 522 L CA -0.682 54.233 54.840 0.125 0.000 0.816 522 L CB 0.304 42.486 42.059 0.205 0.000 1.129 522 L HN 0.247 nan 8.230 nan 0.000 0.448 523 L N 5.178 126.506 121.223 0.176 0.000 2.316 523 L HA 0.525 4.867 4.340 0.004 0.000 0.280 523 L C -0.855 176.005 176.870 -0.017 0.000 1.006 523 L CA -0.008 54.849 54.840 0.027 0.000 0.836 523 L CB 0.956 43.043 42.059 0.047 0.000 1.221 523 L HN 0.376 nan 8.230 nan 0.000 0.418 524 L N 4.640 125.825 121.223 -0.064 0.000 2.362 524 L HA 0.568 4.910 4.340 0.004 0.000 0.275 524 L C -0.442 176.323 176.870 -0.176 0.000 0.998 524 L CA -0.533 54.282 54.840 -0.041 0.000 0.820 524 L CB 1.949 44.044 42.059 0.061 0.000 1.270 524 L HN 0.572 nan 8.230 nan 0.000 0.415 525 Q N 2.847 122.547 119.800 -0.168 0.000 2.333 525 Q HA 0.732 5.074 4.340 0.004 0.000 0.265 525 Q C -1.340 174.506 176.000 -0.257 0.000 0.989 525 Q CA -0.575 55.096 55.803 -0.221 0.000 0.842 525 Q CB 2.109 30.808 28.738 -0.066 0.000 1.262 525 Q HN 0.774 nan 8.270 nan 0.000 0.451 526 A N 4.216 126.808 122.820 -0.381 0.000 2.342 526 A HA 0.377 4.700 4.320 0.004 0.000 0.323 526 A C 0.146 177.196 177.584 -0.889 0.000 1.125 526 A CA -0.428 51.107 52.037 -0.837 0.000 0.785 526 A CB 0.777 19.539 19.000 -0.396 0.000 1.221 526 A HN 1.107 nan 8.150 nan 0.000 0.463 527 N N 0.917 118.703 118.700 -1.523 0.000 2.721 527 N HA -0.255 4.487 4.740 0.004 0.000 0.249 527 N C 1.028 176.409 175.510 -0.216 0.000 1.072 527 N CA 1.450 54.161 53.050 -0.564 0.000 0.710 527 N CB -0.650 37.694 38.487 -0.237 0.000 0.993 527 N HN 2.202 nan 8.380 nan 0.000 0.547 528 G N -1.147 107.514 108.800 -0.231 0.000 2.189 528 G HA2 -0.341 3.621 3.960 0.004 0.000 0.267 528 G HA3 -0.341 3.621 3.960 0.004 0.000 0.267 528 G C 0.244 175.106 174.900 -0.063 0.000 0.975 528 G CA 0.578 45.606 45.100 -0.121 0.000 0.644 528 G HN 0.588 nan 8.290 nan 0.000 0.537 529 N N 1.376 120.001 118.700 -0.126 0.000 2.371 529 N HA 0.265 5.007 4.740 0.004 0.000 0.243 529 N C 0.087 175.502 175.510 -0.159 0.000 1.287 529 N CA -0.131 52.862 53.050 -0.094 0.000 0.911 529 N CB 0.255 38.680 38.487 -0.103 0.000 1.142 529 N HN 0.201 nan 8.380 nan 0.000 0.451 530 D N 1.332 121.649 120.400 -0.138 0.000 2.472 530 D HA 0.071 4.713 4.640 0.004 0.000 0.237 530 D C -1.781 174.246 176.300 -0.456 0.000 1.141 530 D CA -0.371 53.423 54.000 -0.343 0.000 0.875 530 D CB 0.105 40.886 40.800 -0.032 0.000 1.192 530 D HN 0.300 nan 8.370 nan 0.000 0.450 531 P HA 0.153 nan 4.420 nan 0.000 0.274 531 P C -0.685 176.349 177.300 -0.443 0.000 1.246 531 P CA -0.275 62.386 63.100 -0.732 0.000 0.795 531 P CB 1.085 31.926 31.700 -1.432 0.000 1.006 532 E N 0.071 120.062 120.200 -0.349 0.000 2.317 532 E HA 0.459 4.811 4.350 0.004 0.000 0.270 532 E C -0.682 175.580 176.600 -0.563 0.000 0.885 532 E CA -0.939 55.215 56.400 -0.410 0.000 0.760 532 E CB 1.776 31.237 29.700 -0.397 0.000 1.227 532 E HN 0.330 nan 8.360 nan 0.000 0.434 533 L N 2.566 123.385 121.223 -0.675 0.000 2.350 533 L HA 0.476 4.818 4.340 0.004 0.000 0.275 533 L C -0.929 175.353 176.870 -0.979 0.000 1.099 533 L CA -0.193 54.297 54.840 -0.583 0.000 0.808 533 L CB 0.309 42.157 42.059 -0.351 0.000 1.149 533 L HN 0.450 nan 8.230 nan 0.000 0.442 534 F N 0.934 120.682 119.950 -0.337 0.000 2.581 534 F HA 0.304 4.834 4.527 0.004 0.000 0.311 534 F C -0.118 175.495 175.800 -0.312 0.000 1.113 534 F CA -0.650 57.015 58.000 -0.558 0.000 0.935 534 F CB 1.778 40.124 39.000 -1.089 0.000 1.232 534 F HN 0.353 nan 8.300 nan 0.000 0.445 535 Q N 4.142 123.922 119.800 -0.034 0.000 2.296 535 Q HA 0.478 4.820 4.340 0.004 0.000 0.257 535 Q C -0.534 175.642 176.000 0.293 0.000 0.942 535 Q CA -0.523 55.358 55.803 0.131 0.000 0.939 535 Q CB 0.983 29.819 28.738 0.162 0.000 1.198 535 Q HN 0.694 nan 8.270 nan 0.000 0.429 536 I N 6.688 127.443 120.570 0.308 0.000 2.683 536 I HA 0.019 4.191 4.170 0.004 0.000 0.286 536 I C -1.905 174.344 176.117 0.221 0.000 1.175 536 I CA -1.643 59.842 61.300 0.307 0.000 1.429 536 I CB 0.293 38.380 38.000 0.145 0.000 1.371 536 I HN 0.485 nan 8.210 nan 0.000 0.569 537 P HA 0.036 nan 4.420 nan 0.000 0.263 537 P C -2.050 175.312 177.300 0.103 0.000 1.195 537 P CA -0.859 62.327 63.100 0.143 0.000 0.762 537 P CB 0.104 31.866 31.700 0.103 0.000 0.799 538 P HA -0.195 nan 4.420 nan 0.000 0.218 538 P C 1.300 178.641 177.300 0.069 0.000 1.148 538 P CA 1.307 64.462 63.100 0.092 0.000 0.822 538 P CB -0.210 31.548 31.700 0.096 0.000 0.784 539 E N -0.441 119.795 120.200 0.059 0.000 2.409 539 E HA -0.122 4.230 4.350 0.004 0.000 0.198 539 E C 1.312 177.933 176.600 0.035 0.000 1.024 539 E CA 0.917 57.343 56.400 0.043 0.000 0.861 539 E CB -0.829 28.893 29.700 0.037 0.000 0.788 539 E HN 0.213 nan 8.360 nan 0.000 0.521 540 L N 0.857 122.102 121.223 0.037 0.000 2.477 540 L HA 0.091 4.433 4.340 0.004 0.000 0.220 540 L C 0.685 177.574 176.870 0.031 0.000 1.106 540 L CA 0.398 55.254 54.840 0.026 0.000 0.851 540 L CB 0.436 42.502 42.059 0.012 0.000 0.994 540 L HN -0.106 nan 8.230 nan 0.000 0.462 541 V N 1.708 121.645 119.914 0.039 0.000 2.304 541 V HA 0.173 4.295 4.120 0.004 0.000 0.262 541 V C 0.039 176.165 176.094 0.055 0.000 1.061 541 V CA -0.755 61.568 62.300 0.037 0.000 0.872 541 V CB 0.879 32.722 31.823 0.033 0.000 1.077 541 V HN 0.018 nan 8.190 nan 0.000 0.480 542 L N 5.707 126.965 121.223 0.059 0.000 2.360 542 L HA 0.407 4.749 4.340 0.004 0.000 0.276 542 L C 0.192 177.102 176.870 0.067 0.000 1.121 542 L CA 0.893 55.762 54.840 0.049 0.000 0.845 542 L CB 0.350 42.431 42.059 0.036 0.000 1.143 542 L HN 0.644 nan 8.230 nan 0.000 0.452 543 E N 3.326 123.545 120.200 0.032 0.000 2.336 543 E HA 0.637 4.989 4.350 0.004 0.000 0.267 543 E C -1.490 175.061 176.600 -0.081 0.000 0.906 543 E CA -1.028 55.392 56.400 0.032 0.000 0.781 543 E CB 2.508 32.259 29.700 0.085 0.000 1.261 543 E HN 0.373 nan 8.360 nan 0.000 0.436 544 V N 2.678 122.516 119.914 -0.127 0.000 2.443 544 V HA 0.313 4.436 4.120 0.004 0.000 0.293 544 V C -2.492 173.564 176.094 -0.063 0.000 1.021 544 V CA -2.051 60.118 62.300 -0.219 0.000 0.848 544 V CB 1.469 32.908 31.823 -0.641 0.000 0.998 544 V HN 0.530 nan 8.190 nan 0.000 0.424 545 P HA 0.302 nan 4.420 nan 0.000 0.276 545 P C -0.701 176.644 177.300 0.076 0.000 1.235 545 P CA -0.204 62.900 63.100 0.008 0.000 0.772 545 P CB 0.517 32.222 31.700 0.007 0.000 0.871 546 I N 4.558 125.220 120.570 0.153 0.000 2.342 546 I HA 0.351 4.523 4.170 0.004 0.000 0.291 546 I C 1.065 177.368 176.117 0.309 0.000 1.010 546 I CA -0.314 61.139 61.300 0.255 0.000 1.308 546 I CB 0.275 38.510 38.000 0.392 0.000 1.400 546 I HN 0.450 nan 8.210 nan 0.000 0.488 547 R N 5.173 125.811 120.500 0.231 0.000 2.888 547 R HA 0.519 4.862 4.340 0.004 0.000 0.264 547 R C -1.192 175.131 176.300 0.038 0.000 1.045 547 R CA -0.707 55.532 56.100 0.232 0.000 0.962 547 R CB 2.149 32.578 30.300 0.215 0.000 1.210 547 R HN 0.601 nan 8.270 nan 0.000 0.479 548 H N 1.626 120.563 119.070 -0.221 0.000 2.469 548 H HA 0.287 4.845 4.556 0.004 0.000 0.342 548 H C -1.757 173.224 175.328 -0.579 0.000 1.115 548 H CA -2.020 53.720 56.048 -0.514 0.000 1.204 548 H CB 2.505 31.889 29.762 -0.630 0.000 1.492 548 H HN 0.324 nan 8.280 nan 0.000 0.499 549 P HA -0.099 nan 4.420 nan 0.000 0.218 549 P C 0.589 177.567 177.300 -0.537 0.000 1.149 549 P CA 1.311 63.675 63.100 -1.227 0.000 0.817 549 P CB 0.757 31.611 31.700 -1.410 0.000 0.785 550 K N -1.623 118.538 120.400 -0.398 0.000 2.287 550 K HA 0.161 4.483 4.320 0.004 0.000 0.199 550 K C 0.727 177.224 176.600 -0.173 0.000 1.061 550 K CA 0.118 56.229 56.287 -0.294 0.000 0.976 550 K CB 0.148 32.370 32.500 -0.463 0.000 0.898 550 K HN 0.124 nan 8.250 nan 0.000 0.492 551 F N 2.096 122.005 119.950 -0.069 0.000 2.375 551 F HA 0.038 4.567 4.527 0.004 0.000 0.362 551 F C 1.154 176.671 175.800 -0.470 0.000 1.129 551 F CA -0.847 56.838 58.000 -0.525 0.000 1.154 551 F CB 0.883 39.161 39.000 -1.205 0.000 1.205 551 F HN 0.098 nan 8.300 nan 0.000 0.513 552 D N 4.694 125.042 120.400 -0.086 0.000 2.219 552 D HA -0.194 4.448 4.640 0.004 0.000 0.205 552 D C 1.861 178.197 176.300 0.059 0.000 0.970 552 D CA 1.112 55.118 54.000 0.010 0.000 0.851 552 D CB -0.016 40.834 40.800 0.082 0.000 0.943 552 D HN 0.644 nan 8.370 nan 0.000 0.488 553 W N -0.642 120.760 121.300 0.170 0.000 2.800 553 W HA 0.028 4.690 4.660 0.004 0.000 0.249 553 W C 1.195 177.784 176.519 0.116 0.000 1.294 553 W CA -0.544 56.860 57.345 0.098 0.000 1.402 553 W CB -1.188 28.283 29.460 0.017 0.000 1.126 553 W HN -0.063 nan 8.180 nan 0.000 0.652 554 F N 3.860 123.660 119.950 -0.251 0.000 2.161 554 F HA -0.252 4.278 4.527 0.004 0.000 0.300 554 F C 2.741 178.589 175.800 0.080 0.000 1.089 554 F CA 3.118 61.036 58.000 -0.136 0.000 1.282 554 F CB -0.142 38.671 39.000 -0.312 0.000 1.010 554 F HN -0.163 nan 8.300 nan 0.000 0.485 555 K N -0.389 120.186 120.400 0.293 0.000 2.103 555 K HA -0.214 4.108 4.320 0.004 0.000 0.207 555 K C 1.202 177.884 176.600 0.136 0.000 1.048 555 K CA 1.987 58.403 56.287 0.214 0.000 0.930 555 K CB -0.727 31.872 32.500 0.166 0.000 0.716 555 K HN 0.228 nan 8.250 nan 0.000 0.444 556 D N 1.256 121.741 120.400 0.141 0.000 2.378 556 D HA -0.028 4.614 4.640 0.004 0.000 0.227 556 D C 1.797 178.135 176.300 0.062 0.000 1.012 556 D CA 0.550 54.614 54.000 0.106 0.000 0.905 556 D CB 0.036 40.912 40.800 0.126 0.000 0.895 556 D HN 0.304 nan 8.370 nan 0.000 0.532 557 L N -0.003 121.230 121.223 0.017 0.000 2.362 557 L HA -0.016 4.327 4.340 0.004 0.000 0.219 557 L C 1.706 178.582 176.870 0.010 0.000 1.134 557 L CA 0.752 55.563 54.840 -0.048 0.000 0.807 557 L CB -0.470 41.454 42.059 -0.225 0.000 0.927 557 L HN 0.107 nan 8.230 nan 0.000 0.447 558 G N 0.476 109.302 108.800 0.043 0.000 2.147 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.244 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.244 558 G C 0.157 175.110 174.900 0.088 0.000 1.005 558 G CA -0.150 45.002 45.100 0.087 0.000 0.713 558 G HN 0.237 nan 8.290 nan 0.000 0.515 559 L N -0.022 121.207 121.223 0.010 0.000 2.397 559 L HA 0.594 4.936 4.340 0.004 0.000 0.271 559 L C 0.825 177.571 176.870 -0.206 0.000 1.148 559 L CA -0.001 54.776 54.840 -0.105 0.000 0.825 559 L CB 0.989 42.954 42.059 -0.157 0.000 1.117 559 L HN 0.500 nan 8.230 nan 0.000 0.456 560 K N 1.745 121.791 120.400 -0.591 0.000 2.495 560 K HA 0.572 4.894 4.320 0.004 0.000 0.268 560 K C -1.683 174.911 176.600 -0.010 0.000 1.008 560 K CA -1.061 55.057 56.287 -0.283 0.000 0.882 560 K CB 2.426 34.718 32.500 -0.347 0.000 1.443 560 K HN 0.518 nan 8.250 nan 0.000 0.447 561 W N 1.655 122.946 121.300 -0.016 0.000 3.062 561 W HA 0.358 5.020 4.660 0.004 0.000 0.336 561 W C -1.257 175.384 176.519 0.204 0.000 1.224 561 W CA -0.903 56.524 57.345 0.138 0.000 1.159 561 W CB 1.813 31.270 29.460 -0.006 0.000 1.454 561 W HN 0.716 nan 8.180 nan 0.000 0.569 562 Y N 0.240 120.479 120.300 -0.100 0.000 2.307 562 Y HA 0.566 5.119 4.550 0.004 0.000 0.324 562 Y C 0.952 177.076 175.900 0.374 0.000 1.238 562 Y CA -0.077 58.032 58.100 0.016 0.000 1.280 562 Y CB 0.388 38.708 38.460 -0.233 0.000 1.248 562 Y HN 0.438 nan 8.280 nan 0.000 0.508 563 G N 1.588 110.647 108.800 0.432 0.000 2.494 563 G HA2 -0.023 3.939 3.960 0.004 0.000 0.216 563 G HA3 -0.023 3.939 3.960 0.004 0.000 0.216 563 G C -0.262 174.998 174.900 0.601 0.000 1.140 563 G CA 0.090 45.503 45.100 0.522 0.000 0.801 563 G HN 0.544 nan 8.290 nan 0.000 0.536 564 L N 2.476 124.009 121.223 0.515 0.000 2.277 564 L HA 0.501 4.843 4.340 0.004 0.000 0.284 564 L C -2.390 174.643 176.870 0.272 0.000 1.028 564 L CA -2.740 52.293 54.840 0.321 0.000 0.835 564 L CB 1.710 43.889 42.059 0.200 0.000 1.215 564 L HN -0.181 nan 8.230 nan 0.000 0.425 565 P HA 0.389 nan 4.420 nan 0.000 0.293 565 P C -1.443 175.756 177.300 -0.169 0.000 1.313 565 P CA -0.369 62.607 63.100 -0.207 0.000 0.787 565 P CB 1.488 32.663 31.700 -0.875 0.000 0.910 566 A N 4.095 126.810 122.820 -0.174 0.000 2.605 566 A HA 0.403 4.725 4.320 0.004 0.000 0.293 566 A C -0.511 176.817 177.584 -0.427 0.000 1.216 566 A CA -0.628 51.235 52.037 -0.291 0.000 0.742 566 A CB 0.697 19.554 19.000 -0.237 0.000 1.170 566 A HN 0.293 nan 8.150 nan 0.000 0.443 567 V N 2.920 122.398 119.914 -0.727 0.000 2.470 567 V HA 0.258 4.380 4.120 0.004 0.000 0.276 567 V C 1.278 176.934 176.094 -0.730 0.000 1.040 567 V CA 1.156 62.998 62.300 -0.763 0.000 1.008 567 V CB 1.127 32.379 31.823 -0.951 0.000 0.990 567 V HN 1.083 nan 8.190 nan 0.000 0.477 568 S N 2.111 117.580 115.700 -0.384 0.000 2.603 568 S HA 0.043 4.515 4.470 0.004 0.000 0.232 568 S C 0.914 175.438 174.600 -0.127 0.000 1.016 568 S CA -0.010 58.051 58.200 -0.232 0.000 0.976 568 S CB -0.060 63.036 63.200 -0.173 0.000 0.921 568 S HN 0.797 nan 8.310 nan 0.000 0.516 569 N N 1.097 119.711 118.700 -0.144 0.000 2.230 569 N HA 0.288 5.030 4.740 0.004 0.000 0.202 569 N C 0.038 175.475 175.510 -0.122 0.000 1.119 569 N CA -0.227 52.740 53.050 -0.138 0.000 0.851 569 N CB -0.278 38.099 38.487 -0.183 0.000 0.990 569 N HN 0.386 nan 8.380 nan 0.000 0.497 570 M N 0.424 120.017 119.600 -0.012 0.000 2.471 570 M HA 0.362 4.844 4.480 0.004 0.000 0.309 570 M C -0.573 175.827 176.300 0.167 0.000 1.186 570 M CA -0.920 54.437 55.300 0.095 0.000 1.008 570 M CB 2.092 34.833 32.600 0.235 0.000 1.551 570 M HN 0.035 nan 8.290 nan 0.000 0.477 571 L N 2.444 123.775 121.223 0.180 0.000 2.322 571 L HA 0.527 4.869 4.340 0.004 0.000 0.281 571 L C -1.435 175.574 176.870 0.232 0.000 1.014 571 L CA -0.924 54.021 54.840 0.174 0.000 0.815 571 L CB 1.297 43.401 42.059 0.075 0.000 1.247 571 L HN 0.565 nan 8.230 nan 0.000 0.421 572 L N 4.990 126.352 121.223 0.231 0.000 2.265 572 L HA 0.434 4.776 4.340 0.004 0.000 0.289 572 L C -0.393 176.521 176.870 0.073 0.000 1.033 572 L CA 0.171 55.051 54.840 0.068 0.000 0.814 572 L CB 1.250 43.345 42.059 0.060 0.000 1.203 572 L HN 0.706 nan 8.230 nan 0.000 0.423 573 E N 5.756 125.924 120.200 -0.052 0.000 2.146 573 E HA 0.512 4.864 4.350 0.004 0.000 0.282 573 E C -1.368 175.168 176.600 -0.107 0.000 0.989 573 E CA -0.438 55.941 56.400 -0.036 0.000 0.799 573 E CB 0.824 30.499 29.700 -0.041 0.000 1.088 573 E HN 0.728 nan 8.360 nan 0.000 0.397 574 I N 3.807 124.318 120.570 -0.099 0.000 2.478 574 I HA 0.327 4.499 4.170 0.004 0.000 0.287 574 I C 0.683 176.553 176.117 -0.411 0.000 1.042 574 I CA -0.660 60.433 61.300 -0.345 0.000 1.067 574 I CB 2.029 39.779 38.000 -0.416 0.000 1.233 574 I HN 0.870 nan 8.210 nan 0.000 0.431 575 G N 4.135 112.667 108.800 -0.447 0.000 2.283 575 G HA2 -0.133 3.829 3.960 0.004 0.000 0.280 575 G HA3 -0.133 3.829 3.960 0.004 0.000 0.280 575 G C 1.026 175.965 174.900 0.065 0.000 1.029 575 G CA 0.651 45.682 45.100 -0.115 0.000 0.840 575 G HN 1.607 nan 8.290 nan 0.000 0.505 576 G N -2.029 106.770 108.800 -0.003 0.000 2.184 576 G HA2 -0.248 3.714 3.960 0.004 0.000 0.264 576 G HA3 -0.248 3.714 3.960 0.004 0.000 0.264 576 G C 0.477 175.354 174.900 -0.040 0.000 0.975 576 G CA 0.682 45.791 45.100 0.015 0.000 0.642 576 G HN 1.373 nan 8.290 nan 0.000 0.536 577 L N 0.453 121.602 121.223 -0.122 0.000 2.375 577 L HA 0.572 4.914 4.340 0.004 0.000 0.271 577 L C 0.345 177.045 176.870 -0.284 0.000 1.107 577 L CA -0.562 54.114 54.840 -0.275 0.000 0.806 577 L CB 1.064 42.854 42.059 -0.447 0.000 1.146 577 L HN 0.160 nan 8.230 nan 0.000 0.447 578 E N 2.658 122.623 120.200 -0.391 0.000 2.145 578 E HA 0.353 4.705 4.350 0.004 0.000 0.270 578 E C -1.474 174.872 176.600 -0.424 0.000 0.906 578 E CA -0.380 55.862 56.400 -0.263 0.000 0.761 578 E CB 1.500 31.118 29.700 -0.137 0.000 1.116 578 E HN 0.283 nan 8.360 nan 0.000 0.408 579 F N 1.934 121.864 119.950 -0.033 0.000 2.291 579 F HA 0.095 4.624 4.527 0.004 0.000 0.368 579 F C 1.478 177.314 175.800 0.061 0.000 1.085 579 F CA -0.535 57.469 58.000 0.006 0.000 1.165 579 F CB 1.066 40.056 39.000 -0.017 0.000 1.429 579 F HN 0.410 nan 8.300 nan 0.000 0.503 580 S N 1.089 116.892 115.700 0.171 0.000 2.555 580 S HA 0.297 4.769 4.470 0.004 0.000 0.230 580 S C 0.736 175.444 174.600 0.180 0.000 0.978 580 S CA 0.231 58.514 58.200 0.138 0.000 0.934 580 S CB 0.041 63.294 63.200 0.089 0.000 0.766 580 S HN 0.483 nan 8.310 nan 0.000 0.533 581 A N 0.859 123.843 122.820 0.273 0.000 2.457 581 A HA 0.594 4.916 4.320 0.004 0.000 0.283 581 A C -0.153 177.673 177.584 0.405 0.000 1.166 581 A CA -0.613 51.617 52.037 0.322 0.000 0.740 581 A CB 0.340 19.544 19.000 0.341 0.000 1.181 581 A HN 1.029 nan 8.150 nan 0.000 0.446 582 C N 0.562 120.049 119.300 0.312 0.000 3.090 582 C HA 0.443 4.905 4.460 0.004 0.000 0.227 582 C C -2.805 172.329 174.990 0.240 0.000 1.753 582 C CA -1.653 57.522 59.018 0.262 0.000 1.152 582 C CB -0.412 27.510 27.740 0.303 0.000 2.036 582 C HN 0.556 nan 8.230 nan 0.000 0.610 583 P HA 0.259 nan 4.420 nan 0.000 0.264 583 P C -0.513 176.794 177.300 0.012 0.000 1.183 583 P CA 1.110 64.172 63.100 -0.064 0.000 0.763 583 P CB 0.333 31.959 31.700 -0.122 0.000 0.807 584 F N -0.058 119.822 119.950 -0.117 0.000 2.620 584 F HA 0.815 5.344 4.527 0.004 0.000 0.320 584 F C -0.608 175.119 175.800 -0.121 0.000 1.069 584 F CA -1.249 56.702 58.000 -0.081 0.000 0.953 584 F CB 1.584 40.414 39.000 -0.283 0.000 1.322 584 F HN 0.412 nan 8.300 nan 0.000 0.479 585 S N -0.204 115.577 115.700 0.136 0.000 2.550 585 S HA 0.897 5.369 4.470 0.004 0.000 0.270 585 S C -0.812 173.754 174.600 -0.057 0.000 1.145 585 S CA -0.152 58.058 58.200 0.018 0.000 0.852 585 S CB 1.389 64.685 63.200 0.160 0.000 1.119 585 S HN 1.513 nan 8.310 nan 0.000 0.465 586 G N 0.242 108.959 108.800 -0.139 0.000 3.382 586 G HA2 0.750 4.712 3.960 0.004 0.000 0.183 586 G HA3 0.750 4.712 3.960 0.004 0.000 0.183 586 G C -1.359 173.557 174.900 0.026 0.000 1.246 586 G CA -0.234 44.730 45.100 -0.228 0.000 0.828 586 G HN 1.164 nan 8.290 nan 0.000 0.728 587 W N -1.582 119.722 121.300 0.006 0.000 3.062 587 W HA 0.802 5.464 4.660 0.004 0.000 0.336 587 W C -1.572 174.940 176.519 -0.012 0.000 1.224 587 W CA -2.131 55.231 57.345 0.028 0.000 1.159 587 W CB 0.469 29.993 29.460 0.107 0.000 1.454 587 W HN 0.420 nan 8.180 nan 0.000 0.569 588 Y N 2.311 122.793 120.300 0.302 0.000 2.304 588 Y HA 0.302 4.854 4.550 0.004 0.000 0.327 588 Y C 0.966 176.927 175.900 0.102 0.000 1.209 588 Y CA -0.737 57.417 58.100 0.090 0.000 1.299 588 Y CB 1.316 39.724 38.460 -0.087 0.000 1.249 588 Y HN 0.362 nan 8.280 nan 0.000 0.519 589 M N 2.249 121.992 119.600 0.238 0.000 2.216 589 M HA 0.265 4.747 4.480 0.004 0.000 0.356 589 M C 1.219 177.518 176.300 -0.002 0.000 1.205 589 M CA 0.168 55.543 55.300 0.124 0.000 1.122 589 M CB 1.069 33.720 32.600 0.086 0.000 1.571 589 M HN 0.928 nan 8.290 nan 0.000 0.464 590 G N 1.399 110.160 108.800 -0.066 0.000 2.505 590 G HA2 -0.297 3.665 3.960 0.004 0.000 0.220 590 G HA3 -0.297 3.665 3.960 0.004 0.000 0.220 590 G C 1.178 175.928 174.900 -0.251 0.000 1.145 590 G CA 1.678 46.655 45.100 -0.205 0.000 0.761 590 G HN 0.883 nan 8.290 nan 0.000 0.571 591 T N -0.606 113.843 114.554 -0.175 0.000 2.881 591 T HA -0.058 4.294 4.350 0.004 0.000 0.270 591 T C 1.929 176.473 174.700 -0.260 0.000 1.068 591 T CA 1.638 63.596 62.100 -0.237 0.000 1.131 591 T CB -0.312 68.388 68.868 -0.279 0.000 0.871 591 T HN 0.554 nan 8.240 nan 0.000 0.479 592 E N 1.101 121.165 120.200 -0.226 0.000 2.085 592 E HA -0.075 4.278 4.350 0.004 0.000 0.194 592 E C 2.104 178.429 176.600 -0.459 0.000 0.994 592 E CA 1.527 57.799 56.400 -0.213 0.000 0.801 592 E CB -0.390 29.329 29.700 0.033 0.000 0.743 592 E HN 0.613 nan 8.360 nan 0.000 0.453 593 I N 0.335 120.453 120.570 -0.754 0.000 2.270 593 I HA -0.057 4.116 4.170 0.004 0.000 0.239 593 I C 2.621 178.175 176.117 -0.938 0.000 1.080 593 I CA 1.033 61.616 61.300 -1.195 0.000 1.383 593 I CB -0.557 36.549 38.000 -1.490 0.000 1.097 593 I HN 0.099 nan 8.210 nan 0.000 0.420 594 G N 0.623 109.093 108.800 -0.550 0.000 2.403 594 G HA2 -0.092 3.870 3.960 0.004 0.000 0.216 594 G HA3 -0.092 3.870 3.960 0.004 0.000 0.216 594 G C 1.622 176.459 174.900 -0.106 0.000 1.154 594 G CA 0.844 45.819 45.100 -0.208 0.000 0.784 594 G HN 0.211 nan 8.290 nan 0.000 0.538 595 V N 0.387 120.192 119.914 -0.182 0.000 2.326 595 V HA 0.051 4.173 4.120 0.004 0.000 0.238 595 V C 2.821 178.846 176.094 -0.114 0.000 1.038 595 V CA 1.057 63.280 62.300 -0.129 0.000 1.032 595 V CB -0.342 31.380 31.823 -0.169 0.000 0.675 595 V HN 0.113 nan 8.190 nan 0.000 0.467 596 R N 0.985 121.384 120.500 -0.169 0.000 2.052 596 R HA 0.024 4.366 4.340 0.004 0.000 0.226 596 R C 2.068 178.313 176.300 -0.090 0.000 1.145 596 R CA 1.284 57.308 56.100 -0.126 0.000 0.952 596 R CB -1.331 28.884 30.300 -0.141 0.000 0.847 596 R HN 0.474 nan 8.270 nan 0.000 0.431 597 N N 0.483 119.049 118.700 -0.222 0.000 2.188 597 N HA -0.124 4.618 4.740 0.004 0.000 0.184 597 N C 1.949 177.518 175.510 0.097 0.000 1.018 597 N CA 1.239 54.184 53.050 -0.174 0.000 0.858 597 N CB -0.361 37.693 38.487 -0.721 0.000 0.989 597 N HN 0.418 nan 8.380 nan 0.000 0.426 598 Y N -0.682 119.562 120.300 -0.093 0.000 2.347 598 Y HA 0.033 4.585 4.550 0.004 0.000 0.294 598 Y C 1.851 177.802 175.900 0.086 0.000 1.117 598 Y CA 0.224 58.343 58.100 0.031 0.000 1.184 598 Y CB 0.313 38.757 38.460 -0.026 0.000 1.047 598 Y HN 0.065 nan 8.280 nan 0.000 0.546 599 C N -0.826 118.583 119.300 0.183 0.000 3.065 599 C HA 0.158 4.620 4.460 0.004 0.000 0.285 599 C C 0.191 175.221 174.990 0.067 0.000 1.257 599 C CA -0.714 58.373 59.018 0.115 0.000 1.691 599 C CB -0.702 27.081 27.740 0.071 0.000 2.089 599 C HN 0.238 nan 8.230 nan 0.000 0.630 600 D N 2.133 122.566 120.400 0.055 0.000 2.488 600 D HA 0.005 4.647 4.640 0.004 0.000 0.238 600 D C 1.045 177.377 176.300 0.054 0.000 1.138 600 D CA 0.464 54.485 54.000 0.034 0.000 0.873 600 D CB 0.487 41.303 40.800 0.026 0.000 1.183 600 D HN 0.239 nan 8.370 nan 0.000 0.458 601 N N 0.476 119.197 118.700 0.035 0.000 2.223 601 N HA -0.147 4.596 4.740 0.004 0.000 0.185 601 N C 1.362 176.895 175.510 0.039 0.000 1.016 601 N CA 0.753 53.828 53.050 0.041 0.000 0.863 601 N CB -0.097 38.408 38.487 0.030 0.000 0.983 601 N HN 0.387 nan 8.380 nan 0.000 0.429 602 S N -0.349 115.371 115.700 0.033 0.000 2.593 602 S HA 0.208 4.680 4.470 0.004 0.000 0.217 602 S C 1.060 175.678 174.600 0.030 0.000 0.966 602 S CA -0.186 58.031 58.200 0.029 0.000 0.914 602 S CB 0.556 63.773 63.200 0.028 0.000 0.776 602 S HN 0.028 nan 8.310 nan 0.000 0.523 603 R N -0.057 120.473 120.500 0.050 0.000 3.066 603 R HA 0.395 4.737 4.340 0.004 0.000 0.143 603 R C 0.705 177.032 176.300 0.045 0.000 1.187 603 R CA -0.580 55.562 56.100 0.069 0.000 0.722 603 R CB -0.982 29.419 30.300 0.169 0.000 1.366 603 R HN 0.266 nan 8.270 nan 0.000 0.421 604 Y N 1.427 121.837 120.300 0.183 0.000 2.421 604 Y HA -0.106 4.446 4.550 0.004 0.000 0.292 604 Y C 0.681 176.648 175.900 0.112 0.000 1.136 604 Y CA 1.121 59.324 58.100 0.171 0.000 1.255 604 Y CB -0.237 38.389 38.460 0.277 0.000 0.991 604 Y HN 0.494 nan 8.280 nan 0.000 0.552 605 N N 0.438 119.277 118.700 0.232 0.000 2.696 605 N HA -0.218 4.524 4.740 0.004 0.000 0.256 605 N C 0.173 175.766 175.510 0.138 0.000 1.031 605 N CA 0.840 53.978 53.050 0.147 0.000 0.730 605 N CB -1.384 37.160 38.487 0.096 0.000 0.894 605 N HN 0.654 nan 8.380 nan 0.000 0.544 606 I N -3.230 117.426 120.570 0.144 0.000 3.956 606 I HA 0.146 4.318 4.170 0.004 0.000 0.333 606 I C 1.678 177.861 176.117 0.110 0.000 1.302 606 I CA -0.459 60.898 61.300 0.095 0.000 1.122 606 I CB -0.077 37.937 38.000 0.024 0.000 1.013 606 I HN 0.136 nan 8.210 nan 0.000 0.405 607 L N 1.209 122.519 121.223 0.146 0.000 2.013 607 L HA -0.203 4.139 4.340 0.004 0.000 0.212 607 L C 2.709 179.753 176.870 0.291 0.000 1.073 607 L CA 1.868 56.827 54.840 0.197 0.000 0.753 607 L CB -0.547 41.598 42.059 0.144 0.000 0.890 607 L HN 0.391 nan 8.230 nan 0.000 0.432 608 E N -0.385 119.974 120.200 0.264 0.000 2.051 608 E HA -0.283 4.069 4.350 0.004 0.000 0.192 608 E C 2.062 178.685 176.600 0.037 0.000 0.991 608 E CA 1.350 57.861 56.400 0.185 0.000 0.799 608 E CB -0.079 29.683 29.700 0.104 0.000 0.748 608 E HN 0.486 nan 8.360 nan 0.000 0.449 609 E N 0.602 120.813 120.200 0.018 0.000 2.077 609 E HA -0.161 4.191 4.350 0.004 0.000 0.193 609 E C 2.162 178.708 176.600 -0.090 0.000 0.989 609 E CA 0.907 57.274 56.400 -0.056 0.000 0.800 609 E CB 0.230 29.901 29.700 -0.048 0.000 0.746 609 E HN 0.011 nan 8.360 nan 0.000 0.452 610 V N 1.015 120.928 119.914 -0.002 0.000 2.307 610 V HA -0.244 3.879 4.120 0.004 0.000 0.245 610 V C 2.417 178.522 176.094 0.019 0.000 1.045 610 V CA 1.820 64.151 62.300 0.052 0.000 1.024 610 V CB -0.694 31.244 31.823 0.191 0.000 0.651 610 V HN 0.423 nan 8.190 nan 0.000 0.449 611 A N -0.741 122.137 122.820 0.097 0.000 1.933 611 A HA -0.233 4.089 4.320 0.004 0.000 0.218 611 A C 2.301 179.813 177.584 -0.121 0.000 1.175 611 A CA 1.881 53.967 52.037 0.083 0.000 0.628 611 A CB -0.445 18.747 19.000 0.320 0.000 0.814 611 A HN 0.507 nan 8.150 nan 0.000 0.444 612 K N -0.280 120.010 120.400 -0.183 0.000 2.009 612 K HA -0.153 4.169 4.320 0.004 0.000 0.210 612 K C 1.911 178.298 176.600 -0.354 0.000 1.049 612 K CA 1.534 57.668 56.287 -0.255 0.000 0.929 612 K CB -0.135 32.231 32.500 -0.224 0.000 0.714 612 K HN 0.252 nan 8.250 nan 0.000 0.440 613 K N 0.270 120.365 120.400 -0.507 0.000 2.211 613 K HA -0.062 4.261 4.320 0.004 0.000 0.203 613 K C 1.823 177.833 176.600 -0.984 0.000 1.050 613 K CA 1.084 56.807 56.287 -0.939 0.000 0.945 613 K CB -0.053 31.527 32.500 -1.534 0.000 0.732 613 K HN 0.273 nan 8.250 nan 0.000 0.451 614 M N 0.420 119.681 119.600 -0.564 0.000 2.618 614 M HA -0.061 4.421 4.480 0.004 0.000 0.240 614 M C -0.254 175.920 176.300 -0.210 0.000 1.123 614 M CA 0.272 55.389 55.300 -0.306 0.000 1.060 614 M CB -0.255 32.293 32.600 -0.087 0.000 1.535 614 M HN 0.041 nan 8.290 nan 0.000 0.507 615 D N 1.520 121.775 120.400 -0.242 0.000 2.701 615 D HA -0.174 4.468 4.640 0.004 0.000 0.235 615 D C -0.735 175.499 176.300 -0.110 0.000 1.155 615 D CA 0.441 54.336 54.000 -0.175 0.000 0.649 615 D CB -0.860 39.848 40.800 -0.152 0.000 1.050 615 D HN 0.328 nan 8.370 nan 0.000 0.425 616 L N -0.098 121.071 121.223 -0.089 0.000 2.464 616 L HA 0.205 4.547 4.340 0.004 0.000 0.264 616 L C 1.088 177.905 176.870 -0.088 0.000 1.199 616 L CA -0.445 54.380 54.840 -0.026 0.000 0.818 616 L CB 0.324 42.433 42.059 0.083 0.000 1.102 616 L HN 0.112 nan 8.230 nan 0.000 0.473 617 D N 2.157 122.534 120.400 -0.038 0.000 2.363 617 D HA 0.062 4.704 4.640 0.004 0.000 0.263 617 D C 0.360 176.557 176.300 -0.172 0.000 1.258 617 D CA 0.431 54.386 54.000 -0.076 0.000 0.907 617 D CB 0.857 41.652 40.800 -0.009 0.000 1.107 617 D HN 0.371 nan 8.370 nan 0.000 0.495 618 M N 3.032 122.404 119.600 -0.379 0.000 2.333 618 M HA 0.143 4.625 4.480 0.004 0.000 0.257 618 M C 1.511 177.546 176.300 -0.442 0.000 1.078 618 M CA -0.133 54.667 55.300 -0.834 0.000 1.005 618 M CB 0.567 32.546 32.600 -1.035 0.000 1.444 618 M HN 0.211 nan 8.290 nan 0.000 0.496 619 R N 1.689 122.076 120.500 -0.189 0.000 2.193 619 R HA 0.002 4.344 4.340 0.004 0.000 0.213 619 R C 0.189 176.501 176.300 0.020 0.000 1.055 619 R CA 0.783 56.835 56.100 -0.080 0.000 0.995 619 R CB -0.019 30.246 30.300 -0.059 0.000 0.893 619 R HN 0.318 nan 8.270 nan 0.000 0.459 620 K N -0.492 119.961 120.400 0.089 0.000 2.468 620 K HA 0.238 4.560 4.320 0.004 0.000 0.252 620 K C 0.372 177.145 176.600 0.287 0.000 0.932 620 K CA -0.489 55.890 56.287 0.153 0.000 0.794 620 K CB 1.888 34.446 32.500 0.096 0.000 1.241 620 K HN -0.152 nan 8.250 nan 0.000 0.428 621 T N -1.457 113.247 114.554 0.249 0.000 2.803 621 T HA -0.212 4.141 4.350 0.004 0.000 0.269 621 T C 1.684 176.439 174.700 0.090 0.000 1.052 621 T CA 1.780 63.982 62.100 0.169 0.000 1.136 621 T CB -0.584 68.320 68.868 0.061 0.000 0.864 621 T HN 0.633 nan 8.240 nan 0.000 0.467 622 S N 2.111 117.868 115.700 0.094 0.000 2.507 622 S HA -0.071 4.401 4.470 0.004 0.000 0.235 622 S C 2.191 176.837 174.600 0.078 0.000 0.988 622 S CA 0.854 59.092 58.200 0.062 0.000 0.944 622 S CB -0.774 62.456 63.200 0.051 0.000 0.762 622 S HN 0.818 nan 8.310 nan 0.000 0.526 623 S N 1.916 117.696 115.700 0.133 0.000 2.515 623 S HA 0.152 4.624 4.470 0.004 0.000 0.231 623 S C 0.994 175.673 174.600 0.132 0.000 0.987 623 S CA 0.371 58.657 58.200 0.143 0.000 0.936 623 S CB -0.945 62.372 63.200 0.195 0.000 0.766 623 S HN 0.592 nan 8.310 nan 0.000 0.528 624 L N 0.425 121.695 121.223 0.078 0.000 3.865 624 L HA -0.175 4.167 4.340 0.004 0.000 0.408 624 L C 1.665 178.532 176.870 -0.005 0.000 1.209 624 L CA 0.671 55.495 54.840 -0.027 0.000 0.940 624 L CB -2.705 39.352 42.059 -0.003 0.000 1.971 624 L HN 0.728 nan 8.230 nan 0.000 0.899 625 W N 0.312 121.627 121.300 0.024 0.000 2.321 625 W HA -0.204 4.459 4.660 0.004 0.000 0.306 625 W C 1.753 178.294 176.519 0.036 0.000 1.217 625 W CA 1.553 58.914 57.345 0.026 0.000 1.257 625 W CB -0.826 28.641 29.460 0.012 0.000 1.145 625 W HN 0.284 nan 8.180 nan 0.000 0.509 626 K N 1.031 120.975 120.400 -0.759 0.000 2.026 626 K HA -0.183 4.139 4.320 0.004 0.000 0.208 626 K C 1.553 178.017 176.600 -0.227 0.000 1.048 626 K CA 2.460 58.355 56.287 -0.653 0.000 0.929 626 K CB -0.430 31.528 32.500 -0.903 0.000 0.713 626 K HN 0.065 nan 8.250 nan 0.000 0.439 627 D N 0.672 120.963 120.400 -0.182 0.000 2.117 627 D HA -0.159 4.483 4.640 0.004 0.000 0.197 627 D C 2.001 178.311 176.300 0.015 0.000 0.987 627 D CA 1.145 55.103 54.000 -0.069 0.000 0.829 627 D CB -0.063 40.704 40.800 -0.056 0.000 0.961 627 D HN 0.261 nan 8.370 nan 0.000 0.460 628 Q N 0.363 120.197 119.800 0.058 0.000 2.046 628 Q HA -0.057 4.286 4.340 0.004 0.000 0.200 628 Q C 2.328 178.427 176.000 0.165 0.000 0.975 628 Q CA 1.354 57.230 55.803 0.121 0.000 0.836 628 Q CB -0.219 28.611 28.738 0.153 0.000 0.896 628 Q HN 0.314 nan 8.270 nan 0.000 0.428 629 A N 1.026 123.953 122.820 0.179 0.000 1.930 629 A HA -0.151 4.171 4.320 0.004 0.000 0.217 629 A C 2.072 179.777 177.584 0.201 0.000 1.175 629 A CA 0.929 53.104 52.037 0.229 0.000 0.627 629 A CB -0.533 18.619 19.000 0.253 0.000 0.815 629 A HN 0.312 nan 8.150 nan 0.000 0.443 630 L N 0.041 121.335 121.223 0.118 0.000 2.012 630 L HA -0.135 4.207 4.340 0.004 0.000 0.210 630 L C 2.410 179.343 176.870 0.104 0.000 1.073 630 L CA 2.053 56.945 54.840 0.087 0.000 0.748 630 L CB -0.633 41.433 42.059 0.011 0.000 0.891 630 L HN 0.162 nan 8.230 nan 0.000 0.431 631 V N -0.137 119.840 119.914 0.105 0.000 2.343 631 V HA -0.239 3.884 4.120 0.004 0.000 0.247 631 V C 2.646 178.832 176.094 0.153 0.000 1.051 631 V CA 1.795 64.162 62.300 0.113 0.000 1.036 631 V CB -0.730 31.159 31.823 0.109 0.000 0.654 631 V HN 0.466 nan 8.190 nan 0.000 0.451 632 E N -0.083 120.250 120.200 0.222 0.000 2.110 632 E HA -0.173 4.179 4.350 0.004 0.000 0.193 632 E C 2.134 178.893 176.600 0.266 0.000 0.988 632 E CA 1.297 57.882 56.400 0.308 0.000 0.804 632 E CB -0.325 29.615 29.700 0.400 0.000 0.745 632 E HN 0.581 nan 8.360 nan 0.000 0.458 633 I N 1.290 122.037 120.570 0.295 0.000 2.226 633 I HA -0.283 3.890 4.170 0.004 0.000 0.245 633 I C 1.708 177.924 176.117 0.165 0.000 1.100 633 I CA 1.127 62.628 61.300 0.336 0.000 1.374 633 I CB -0.201 38.029 38.000 0.383 0.000 1.057 633 I HN 0.049 nan 8.210 nan 0.000 0.413 634 N N 0.442 119.206 118.700 0.107 0.000 2.300 634 N HA -0.016 4.726 4.740 0.004 0.000 0.179 634 N C 1.840 177.356 175.510 0.010 0.000 1.016 634 N CA 0.821 53.894 53.050 0.038 0.000 0.876 634 N CB -0.029 38.471 38.487 0.022 0.000 0.979 634 N HN 0.259 nan 8.380 nan 0.000 0.432 635 I N 0.589 121.157 120.570 -0.003 0.000 2.179 635 I HA -0.265 3.907 4.170 0.004 0.000 0.242 635 I C 2.282 178.298 176.117 -0.169 0.000 1.088 635 I CA 0.902 62.142 61.300 -0.100 0.000 1.357 635 I CB -0.307 37.587 38.000 -0.176 0.000 1.051 635 I HN 0.169 nan 8.210 nan 0.000 0.409 636 A N 0.346 123.029 122.820 -0.227 0.000 1.908 636 A HA -0.170 4.153 4.320 0.004 0.000 0.218 636 A C 2.423 179.991 177.584 -0.026 0.000 1.181 636 A CA 1.847 53.706 52.037 -0.297 0.000 0.627 636 A CB -0.982 17.536 19.000 -0.803 0.000 0.818 636 A HN 0.249 nan 8.150 nan 0.000 0.445 637 V N -0.038 119.888 119.914 0.020 0.000 2.295 637 V HA -0.261 3.861 4.120 0.004 0.000 0.246 637 V C 2.591 178.723 176.094 0.063 0.000 1.049 637 V CA 2.042 64.383 62.300 0.068 0.000 1.024 637 V CB -0.755 31.021 31.823 -0.077 0.000 0.648 637 V HN 0.570 nan 8.190 nan 0.000 0.447 638 L N -1.344 119.882 121.223 0.005 0.000 2.046 638 L HA -0.217 4.125 4.340 0.004 0.000 0.208 638 L C 2.501 179.428 176.870 0.094 0.000 1.077 638 L CA 2.034 56.887 54.840 0.022 0.000 0.747 638 L CB -0.727 41.337 42.059 0.009 0.000 0.896 638 L HN 0.419 nan 8.230 nan 0.000 0.432 639 Y N 0.388 120.653 120.300 -0.058 0.000 2.165 639 Y HA -0.292 4.260 4.550 0.004 0.000 0.286 639 Y C 2.705 178.599 175.900 -0.011 0.000 1.155 639 Y CA 1.822 59.875 58.100 -0.078 0.000 1.164 639 Y CB -0.208 38.136 38.460 -0.193 0.000 0.978 639 Y HN 0.072 nan 8.280 nan 0.000 0.513 640 S N -0.186 115.516 115.700 0.002 0.000 2.371 640 S HA -0.105 4.367 4.470 0.004 0.000 0.224 640 S C 1.731 176.314 174.600 -0.029 0.000 1.029 640 S CA 1.179 59.348 58.200 -0.052 0.000 0.978 640 S CB -0.595 62.680 63.200 0.125 0.000 0.833 640 S HN 0.419 nan 8.310 nan 0.000 0.466 641 F N 2.096 121.995 119.950 -0.085 0.000 2.102 641 F HA -0.094 4.436 4.527 0.004 0.000 0.298 641 F C 2.655 178.398 175.800 -0.095 0.000 1.105 641 F CA 1.140 59.108 58.000 -0.053 0.000 1.239 641 F CB -0.790 38.206 39.000 -0.006 0.000 0.991 641 F HN 0.185 nan 8.300 nan 0.000 0.474 642 Q N -0.417 119.422 119.800 0.064 0.000 2.061 642 Q HA -0.190 4.152 4.340 0.004 0.000 0.204 642 Q C 2.372 178.293 176.000 -0.131 0.000 0.984 642 Q CA 2.114 57.894 55.803 -0.038 0.000 0.846 642 Q CB -0.442 28.272 28.738 -0.041 0.000 0.902 642 Q HN 0.260 nan 8.270 nan 0.000 0.421 643 S N 0.951 116.491 115.700 -0.266 0.000 2.383 643 S HA -0.139 4.333 4.470 0.004 0.000 0.229 643 S C 0.977 175.461 174.600 -0.193 0.000 1.030 643 S CA 1.366 59.383 58.200 -0.306 0.000 1.002 643 S CB -0.146 62.735 63.200 -0.532 0.000 0.829 643 S HN 0.334 nan 8.310 nan 0.000 0.467 644 D N 0.573 120.868 120.400 -0.175 0.000 2.328 644 D HA 0.144 4.786 4.640 0.004 0.000 0.226 644 D C 0.022 176.255 176.300 -0.112 0.000 1.066 644 D CA 0.120 54.032 54.000 -0.145 0.000 0.861 644 D CB -0.067 40.622 40.800 -0.184 0.000 0.912 644 D HN 0.313 nan 8.370 nan 0.000 0.521 645 K N -0.439 119.906 120.400 -0.091 0.000 3.150 645 K HA -0.141 4.181 4.320 0.004 0.000 0.267 645 K C -0.794 175.775 176.600 -0.051 0.000 1.028 645 K CA 0.097 56.345 56.287 -0.065 0.000 0.753 645 K CB -1.657 30.804 32.500 -0.065 0.000 1.288 645 K HN 0.024 nan 8.250 nan 0.000 0.473 646 V N 1.306 121.203 119.914 -0.028 0.000 2.398 646 V HA 0.131 4.253 4.120 0.004 0.000 0.286 646 V C 0.796 176.984 176.094 0.157 0.000 1.026 646 V CA -0.656 61.661 62.300 0.029 0.000 0.868 646 V CB 1.875 33.634 31.823 -0.108 0.000 0.982 646 V HN 0.248 nan 8.190 nan 0.000 0.443 647 T N 6.651 121.253 114.554 0.080 0.000 2.908 647 T HA 0.384 4.736 4.350 0.004 0.000 0.301 647 T C -0.228 174.551 174.700 0.133 0.000 1.019 647 T CA 0.885 62.956 62.100 -0.048 0.000 1.152 647 T CB 0.070 68.750 68.868 -0.313 0.000 0.966 647 T HN 0.558 nan 8.240 nan 0.000 0.540 648 I N 2.343 122.936 120.570 0.039 0.000 2.984 648 I HA 0.642 4.814 4.170 0.004 0.000 0.303 648 I C -1.572 174.584 176.117 0.065 0.000 1.381 648 I CA -0.997 60.361 61.300 0.096 0.000 0.988 648 I CB 2.052 40.032 38.000 -0.034 0.000 1.307 648 I HN 0.430 nan 8.210 nan 0.000 0.460 649 V N 4.660 124.667 119.914 0.154 0.000 2.638 649 V HA 0.460 4.582 4.120 0.004 0.000 0.306 649 V C -1.186 174.966 176.094 0.097 0.000 1.052 649 V CA -0.324 62.067 62.300 0.150 0.000 0.885 649 V CB 2.171 34.170 31.823 0.293 0.000 0.999 649 V HN 0.873 nan 8.190 nan 0.000 0.424 650 D N 4.064 124.500 120.400 0.060 0.000 2.358 650 D HA 0.167 4.809 4.640 0.004 0.000 0.244 650 D C 1.223 177.526 176.300 0.006 0.000 1.163 650 D CA 0.243 54.260 54.000 0.028 0.000 0.945 650 D CB 0.483 41.275 40.800 -0.014 0.000 1.152 650 D HN 0.732 nan 8.370 nan 0.000 0.451 651 H N -0.232 118.772 119.070 -0.109 0.000 2.495 651 H HA -0.088 4.470 4.556 0.004 0.000 0.287 651 H C 0.905 176.119 175.328 -0.192 0.000 1.033 651 H CA 1.060 57.005 56.048 -0.171 0.000 1.307 651 H CB -0.454 29.159 29.762 -0.250 0.000 1.401 651 H HN 0.514 nan 8.280 nan 0.000 0.555 652 H N 0.938 119.815 119.070 -0.321 0.000 2.307 652 H HA -0.078 4.480 4.556 0.004 0.000 0.303 652 H C 2.490 177.801 175.328 -0.029 0.000 1.073 652 H CA 1.432 57.390 56.048 -0.151 0.000 1.338 652 H CB -0.242 29.403 29.762 -0.195 0.000 1.389 652 H HN 0.407 nan 8.280 nan 0.000 0.503 653 S N 0.887 116.644 115.700 0.096 0.000 2.359 653 S HA -0.164 4.308 4.470 0.004 0.000 0.224 653 S C 2.465 177.138 174.600 0.121 0.000 1.035 653 S CA 1.417 59.675 58.200 0.097 0.000 1.018 653 S CB -0.385 62.863 63.200 0.079 0.000 0.876 653 S HN 0.459 nan 8.310 nan 0.000 0.448 654 A N 0.986 123.877 122.820 0.120 0.000 1.883 654 A HA -0.102 4.220 4.320 0.004 0.000 0.217 654 A C 2.559 180.248 177.584 0.175 0.000 1.186 654 A CA 2.620 54.749 52.037 0.152 0.000 0.624 654 A CB -1.759 17.321 19.000 0.133 0.000 0.822 654 A HN 0.841 nan 8.150 nan 0.000 0.444 655 T N -2.096 112.545 114.554 0.146 0.000 2.857 655 T HA -0.115 4.238 4.350 0.004 0.000 0.266 655 T C 1.763 176.601 174.700 0.230 0.000 1.048 655 T CA 1.408 63.620 62.100 0.186 0.000 1.139 655 T CB -0.329 68.613 68.868 0.124 0.000 0.874 655 T HN 0.647 nan 8.240 nan 0.000 0.455 656 E N 1.256 121.561 120.200 0.175 0.000 2.077 656 E HA -0.141 4.211 4.350 0.004 0.000 0.193 656 E C 2.291 178.981 176.600 0.150 0.000 0.989 656 E CA 1.339 57.830 56.400 0.150 0.000 0.800 656 E CB -0.287 29.483 29.700 0.117 0.000 0.746 656 E HN 0.515 nan 8.360 nan 0.000 0.452 657 S N 0.127 115.927 115.700 0.166 0.000 2.368 657 S HA -0.145 4.328 4.470 0.004 0.000 0.225 657 S C 1.486 176.209 174.600 0.206 0.000 1.030 657 S CA 1.097 59.396 58.200 0.165 0.000 0.999 657 S CB -0.467 62.836 63.200 0.171 0.000 0.844 657 S HN 0.402 nan 8.310 nan 0.000 0.459 658 F N 2.393 122.417 119.950 0.124 0.000 2.161 658 F HA -0.120 4.409 4.527 0.003 0.000 0.300 658 F C 1.828 177.726 175.800 0.164 0.000 1.089 658 F CA 1.047 59.139 58.000 0.154 0.000 1.282 658 F CB -0.241 38.832 39.000 0.123 0.000 1.010 658 F HN 0.098 nan 8.300 nan 0.000 0.485 659 I N 0.574 121.195 120.570 0.084 0.000 2.226 659 I HA -0.278 3.895 4.170 0.004 0.000 0.245 659 I C 2.248 178.317 176.117 -0.079 0.000 1.100 659 I CA 1.445 62.731 61.300 -0.022 0.000 1.374 659 I CB -1.276 36.776 38.000 0.087 0.000 1.057 659 I HN 0.209 nan 8.210 nan 0.000 0.413 660 K N -0.382 120.014 120.400 -0.006 0.000 2.026 660 K HA -0.258 4.064 4.320 0.004 0.000 0.208 660 K C 2.195 178.787 176.600 -0.015 0.000 1.048 660 K CA 1.675 57.964 56.287 0.002 0.000 0.929 660 K CB -0.449 32.078 32.500 0.044 0.000 0.713 660 K HN 0.297 nan 8.250 nan 0.000 0.439 661 H N 1.071 120.074 119.070 -0.111 0.000 2.289 661 H HA -0.133 4.425 4.556 0.004 0.000 0.296 661 H C 2.050 177.261 175.328 -0.196 0.000 1.091 661 H CA 2.239 58.208 56.048 -0.132 0.000 1.274 661 H CB -0.143 29.537 29.762 -0.136 0.000 1.364 661 H HN 0.089 nan 8.280 nan 0.000 0.490 662 M N 0.096 119.384 119.600 -0.521 0.000 2.086 662 M HA -0.184 4.298 4.480 0.004 0.000 0.261 662 M C 1.991 178.218 176.300 -0.122 0.000 1.067 662 M CA 2.180 57.210 55.300 -0.450 0.000 1.116 662 M CB -0.088 32.222 32.600 -0.484 0.000 1.348 662 M HN 0.466 nan 8.290 nan 0.000 0.407 663 E N 0.043 120.174 120.200 -0.116 0.000 2.077 663 E HA -0.242 4.110 4.350 0.004 0.000 0.193 663 E C 1.792 178.388 176.600 -0.007 0.000 0.989 663 E CA 1.489 57.862 56.400 -0.046 0.000 0.800 663 E CB -0.496 29.165 29.700 -0.065 0.000 0.746 663 E HN 0.659 nan 8.360 nan 0.000 0.452 664 N N 0.650 119.315 118.700 -0.058 0.000 2.069 664 N HA -0.218 4.524 4.740 0.004 0.000 0.191 664 N C 1.733 177.208 175.510 -0.058 0.000 1.031 664 N CA 0.984 54.009 53.050 -0.042 0.000 0.852 664 N CB 0.144 38.614 38.487 -0.029 0.000 1.018 664 N HN 0.115 nan 8.380 nan 0.000 0.423 665 E N 0.064 120.159 120.200 -0.174 0.000 2.118 665 E HA -0.189 4.163 4.350 0.004 0.000 0.195 665 E C 1.830 178.351 176.600 -0.131 0.000 0.992 665 E CA 0.971 57.244 56.400 -0.212 0.000 0.804 665 E CB -0.441 29.004 29.700 -0.426 0.000 0.741 665 E HN 0.555 nan 8.360 nan 0.000 0.458 666 Y N 1.020 121.250 120.300 -0.117 0.000 2.145 666 Y HA -0.189 4.364 4.550 0.004 0.000 0.286 666 Y C 2.711 178.591 175.900 -0.032 0.000 1.145 666 Y CA 1.636 59.706 58.100 -0.050 0.000 1.148 666 Y CB -0.248 38.189 38.460 -0.039 0.000 0.981 666 Y HN -0.043 nan 8.280 nan 0.000 0.507 667 R N -1.293 119.273 120.500 0.110 0.000 2.083 667 R HA -0.172 4.171 4.340 0.004 0.000 0.237 667 R C 1.980 178.296 176.300 0.027 0.000 1.137 667 R CA 1.977 58.111 56.100 0.056 0.000 0.951 667 R CB -0.670 29.649 30.300 0.032 0.000 0.851 667 R HN 0.337 nan 8.270 nan 0.000 0.434 668 C N -1.784 117.521 119.300 0.008 0.000 2.912 668 C HA 0.321 4.783 4.460 0.004 0.000 0.274 668 C C 1.981 176.965 174.990 -0.010 0.000 1.248 668 C CA -0.487 58.534 59.018 0.006 0.000 1.694 668 C CB -0.182 27.571 27.740 0.020 0.000 2.024 668 C HN 0.424 nan 8.230 nan 0.000 0.605 669 R N 0.025 120.499 120.500 -0.043 0.000 2.453 669 R HA 0.262 4.604 4.340 0.004 0.000 0.233 669 R C 1.501 177.749 176.300 -0.088 0.000 0.895 669 R CA 0.927 56.986 56.100 -0.069 0.000 1.028 669 R CB 0.479 30.712 30.300 -0.112 0.000 1.255 669 R HN 0.428 nan 8.270 nan 0.000 0.571 670 G N -0.069 108.677 108.800 -0.090 0.000 2.157 670 G HA2 -0.174 3.788 3.960 0.004 0.000 0.248 670 G HA3 -0.174 3.788 3.960 0.004 0.000 0.248 670 G C 0.127 174.889 174.900 -0.230 0.000 0.979 670 G CA 0.059 45.109 45.100 -0.084 0.000 0.650 670 G HN 0.779 nan 8.290 nan 0.000 0.529 671 G N -2.373 106.147 108.800 -0.466 0.000 2.316 671 G HA2 0.542 4.504 3.960 0.004 0.000 0.296 671 G HA3 0.542 4.504 3.960 0.004 0.000 0.296 671 G C -0.970 173.555 174.900 -0.626 0.000 1.399 671 G CA 0.353 44.941 45.100 -0.852 0.000 0.833 671 G HN 1.784 nan 8.290 nan 0.000 0.565 672 C N 2.414 121.391 119.300 -0.538 0.000 3.102 672 C HA 0.648 5.110 4.460 0.004 0.000 0.363 672 C C -2.509 172.391 174.990 -0.150 0.000 1.048 672 C CA -1.226 57.644 59.018 -0.245 0.000 1.330 672 C CB 0.652 28.288 27.740 -0.172 0.000 1.771 672 C HN 0.672 nan 8.230 nan 0.000 0.526 673 P HA 0.417 nan 4.420 nan 0.000 0.268 673 P C -0.610 176.594 177.300 -0.159 0.000 1.204 673 P CA 0.582 63.339 63.100 -0.571 0.000 0.768 673 P CB 1.189 32.279 31.700 -1.017 0.000 0.842 674 A N 2.267 125.060 122.820 -0.046 0.000 2.488 674 A HA 0.433 4.755 4.320 0.004 0.000 0.298 674 A C -1.246 176.390 177.584 0.087 0.000 1.044 674 A CA -0.536 51.563 52.037 0.104 0.000 0.693 674 A CB 1.337 20.532 19.000 0.325 0.000 1.272 674 A HN 0.452 nan 8.150 nan 0.000 0.402 675 D N 1.800 122.236 120.400 0.061 0.000 2.454 675 D HA 0.179 4.821 4.640 0.004 0.000 0.225 675 D C 0.674 177.101 176.300 0.211 0.000 1.081 675 D CA -0.481 53.574 54.000 0.093 0.000 0.864 675 D CB 0.467 41.240 40.800 -0.045 0.000 1.040 675 D HN 0.597 nan 8.370 nan 0.000 0.517 676 W N 4.017 125.350 121.300 0.056 0.000 2.358 676 W HA -0.213 4.449 4.660 0.004 0.000 0.303 676 W C 1.654 178.215 176.519 0.070 0.000 1.208 676 W CA 0.922 58.296 57.345 0.048 0.000 1.274 676 W CB 0.118 29.584 29.460 0.010 0.000 1.138 676 W HN 0.298 nan 8.180 nan 0.000 0.515 677 V N -0.118 120.121 119.914 0.542 0.000 2.380 677 V HA -0.331 3.792 4.120 0.004 0.000 0.251 677 V C 1.540 177.797 176.094 0.272 0.000 1.063 677 V CA 2.197 64.762 62.300 0.442 0.000 1.055 677 V CB -0.874 31.193 31.823 0.407 0.000 0.657 677 V HN 0.325 nan 8.190 nan 0.000 0.455 678 W N -1.672 119.622 121.300 -0.009 0.000 2.640 678 W HA 0.254 4.916 4.660 0.003 0.000 0.271 678 W C 2.199 178.625 176.519 -0.154 0.000 1.218 678 W CA -0.196 57.108 57.345 -0.067 0.000 1.382 678 W CB -0.286 29.147 29.460 -0.045 0.000 1.067 678 W HN 0.053 nan 8.180 nan 0.000 0.590 679 I N 0.280 120.854 120.570 0.007 0.000 2.179 679 I HA -0.129 4.043 4.170 0.004 0.000 0.242 679 I C 0.687 176.635 176.117 -0.281 0.000 1.088 679 I CA 0.950 62.123 61.300 -0.211 0.000 1.357 679 I CB -1.636 36.180 38.000 -0.307 0.000 1.051 679 I HN -0.406 nan 8.210 nan 0.000 0.409 680 V N 3.787 123.440 119.914 -0.435 0.000 2.493 680 V HA 0.029 4.151 4.120 0.004 0.000 0.292 680 V C -1.895 174.042 176.094 -0.261 0.000 1.016 680 V CA -0.901 61.125 62.300 -0.457 0.000 1.097 680 V CB -0.224 31.077 31.823 -0.870 0.000 0.947 680 V HN 0.147 nan 8.190 nan 0.000 0.479 681 P HA 0.134 nan 4.420 nan 0.000 0.269 681 P C -1.963 175.223 177.300 -0.191 0.000 1.215 681 P CA -1.017 61.973 63.100 -0.183 0.000 0.780 681 P CB 0.127 31.720 31.700 -0.178 0.000 0.898 682 P HA 0.085 nan 4.420 nan 0.000 0.257 682 P C -0.164 177.035 177.300 -0.169 0.000 1.281 682 P CA 0.789 63.786 63.100 -0.172 0.000 0.826 682 P CB 0.064 31.658 31.700 -0.177 0.000 1.237 683 M N -4.211 115.252 119.600 -0.228 0.000 2.572 683 M HA 0.569 5.051 4.480 0.004 0.000 0.299 683 M C -0.257 175.937 176.300 -0.176 0.000 1.205 683 M CA -0.613 54.568 55.300 -0.199 0.000 0.876 683 M CB 2.028 34.486 32.600 -0.236 0.000 1.728 683 M HN -0.356 nan 8.290 nan 0.000 0.458 684 S N 0.619 116.269 115.700 -0.084 0.000 3.587 684 S HA -0.175 4.298 4.470 0.004 0.000 0.337 684 S C 1.107 175.687 174.600 -0.033 0.000 1.119 684 S CA 0.808 58.997 58.200 -0.017 0.000 0.976 684 S CB -2.006 61.255 63.200 0.102 0.000 0.922 684 S HN 1.225 nan 8.310 nan 0.000 0.503 685 G N 2.322 111.079 108.800 -0.072 0.000 2.681 685 G HA2 -0.361 3.602 3.960 0.004 0.000 0.220 685 G HA3 -0.361 3.602 3.960 0.004 0.000 0.220 685 G C 1.454 176.258 174.900 -0.160 0.000 1.210 685 G CA 1.719 46.791 45.100 -0.047 0.000 0.783 685 G HN 1.353 nan 8.290 nan 0.000 0.609 686 S N 0.631 115.982 115.700 -0.580 0.000 2.561 686 S HA 0.071 4.544 4.470 0.004 0.000 0.225 686 S C 2.097 176.665 174.600 -0.054 0.000 0.977 686 S CA 0.882 58.580 58.200 -0.836 0.000 0.926 686 S CB -0.360 62.018 63.200 -1.370 0.000 0.769 686 S HN 0.795 nan 8.310 nan 0.000 0.533 687 I N 0.704 121.281 120.570 0.013 0.000 3.812 687 I HA 0.244 4.416 4.170 0.004 0.000 0.320 687 I C 0.406 176.653 176.117 0.216 0.000 1.276 687 I CA -0.246 61.134 61.300 0.132 0.000 1.164 687 I CB -0.536 37.536 38.000 0.120 0.000 1.009 687 I HN 0.221 nan 8.210 nan 0.000 0.431 688 T N -1.646 113.030 114.554 0.203 0.000 2.902 688 T HA 0.468 4.820 4.350 0.004 0.000 0.283 688 T C -1.586 173.282 174.700 0.279 0.000 1.009 688 T CA -1.915 60.316 62.100 0.218 0.000 1.051 688 T CB 1.652 70.600 68.868 0.133 0.000 0.999 688 T HN -0.083 nan 8.240 nan 0.000 0.474 689 P HA -0.055 nan 4.420 nan 0.000 0.223 689 P C 1.785 179.277 177.300 0.320 0.000 1.151 689 P CA 0.771 64.048 63.100 0.295 0.000 0.787 689 P CB -0.331 31.492 31.700 0.205 0.000 0.788 690 V N -3.665 116.389 119.914 0.233 0.000 2.626 690 V HA -0.187 3.935 4.120 0.004 0.000 0.252 690 V C 2.372 178.527 176.094 0.101 0.000 1.067 690 V CA 1.091 63.490 62.300 0.164 0.000 1.081 690 V CB -2.238 29.610 31.823 0.041 0.000 0.686 690 V HN -0.108 nan 8.190 nan 0.000 0.468 691 F N 1.823 121.731 119.950 -0.070 0.000 2.120 691 F HA -0.219 4.310 4.527 0.003 0.000 0.300 691 F C 2.500 178.416 175.800 0.193 0.000 1.095 691 F CA 2.394 60.355 58.000 -0.064 0.000 1.249 691 F CB -0.252 38.625 39.000 -0.206 0.000 0.995 691 F HN 0.274 nan 8.300 nan 0.000 0.480 692 H N -1.192 118.211 119.070 0.554 0.000 2.539 692 H HA 0.087 4.645 4.556 0.003 0.000 0.267 692 H C 0.325 175.910 175.328 0.428 0.000 0.982 692 H CA 0.219 56.559 56.048 0.486 0.000 1.146 692 H CB -0.137 29.882 29.762 0.429 0.000 1.382 692 H HN 0.250 nan 8.280 nan 0.000 0.577 693 Q N 2.100 122.179 119.800 0.465 0.000 2.331 693 Q HA 0.134 4.476 4.340 0.004 0.000 0.257 693 Q C -0.542 175.698 176.000 0.400 0.000 0.957 693 Q CA -0.345 55.678 55.803 0.368 0.000 0.923 693 Q CB 0.663 29.581 28.738 0.299 0.000 1.212 693 Q HN 0.234 nan 8.270 nan 0.000 0.443 694 E N 3.563 123.947 120.200 0.308 0.000 2.392 694 E HA 0.214 4.567 4.350 0.004 0.000 0.264 694 E C -0.463 176.277 176.600 0.233 0.000 1.024 694 E CA 0.389 56.933 56.400 0.240 0.000 0.903 694 E CB 0.764 30.584 29.700 0.200 0.000 0.963 694 E HN 0.605 nan 8.360 nan 0.000 0.432 695 M N 2.288 122.031 119.600 0.239 0.000 2.593 695 M HA 0.427 4.909 4.480 0.004 0.000 0.290 695 M C -1.181 175.240 176.300 0.201 0.000 1.244 695 M CA -0.703 54.753 55.300 0.260 0.000 0.857 695 M CB 1.814 34.610 32.600 0.327 0.000 1.738 695 M HN 0.245 nan 8.290 nan 0.000 0.461 696 L N 1.577 122.928 121.223 0.213 0.000 2.356 696 L HA 0.517 4.859 4.340 0.004 0.000 0.277 696 L C -0.670 176.263 176.870 0.105 0.000 0.996 696 L CA -0.422 54.539 54.840 0.202 0.000 0.822 696 L CB 1.834 44.081 42.059 0.314 0.000 1.256 696 L HN 0.693 nan 8.230 nan 0.000 0.413 697 N N 3.015 121.771 118.700 0.093 0.000 2.408 697 N HA 0.565 5.307 4.740 0.004 0.000 0.280 697 N C -1.727 173.830 175.510 0.078 0.000 1.002 697 N CA -0.365 52.671 53.050 -0.023 0.000 0.907 697 N CB 1.343 39.835 38.487 0.008 0.000 1.161 697 N HN 0.502 nan 8.380 nan 0.000 0.488 698 Y N -0.034 120.281 120.300 0.025 0.000 2.656 698 Y HA 0.461 5.013 4.550 0.004 0.000 0.334 698 Y C -1.362 174.542 175.900 0.007 0.000 1.179 698 Y CA -1.342 56.770 58.100 0.020 0.000 1.050 698 Y CB 0.785 39.270 38.460 0.041 0.000 1.308 698 Y HN 0.214 nan 8.280 nan 0.000 0.456 699 R N 2.077 122.704 120.500 0.212 0.000 2.229 699 R HA 0.670 5.012 4.340 0.004 0.000 0.332 699 R C -1.328 175.052 176.300 0.134 0.000 0.989 699 R CA -0.581 55.578 56.100 0.099 0.000 0.842 699 R CB 1.170 31.505 30.300 0.058 0.000 1.119 699 R HN 0.642 nan 8.270 nan 0.000 0.456 700 L N 1.906 123.179 121.223 0.084 0.000 2.330 700 L HA 0.564 4.906 4.340 0.004 0.000 0.271 700 L C 0.473 177.360 176.870 0.028 0.000 1.013 700 L CA -0.880 54.005 54.840 0.075 0.000 0.816 700 L CB 2.120 44.225 42.059 0.076 0.000 1.287 700 L HN 0.645 nan 8.230 nan 0.000 0.435 701 T N -1.127 113.450 114.554 0.038 0.000 2.940 701 T HA 0.592 4.944 4.350 0.004 0.000 0.288 701 T C -2.644 172.097 174.700 0.068 0.000 1.033 701 T CA -2.258 59.855 62.100 0.023 0.000 1.033 701 T CB 1.570 70.456 68.868 0.029 0.000 1.079 701 T HN 0.204 nan 8.240 nan 0.000 0.496 702 P HA 0.268 nan 4.420 nan 0.000 0.267 702 P C -0.526 176.688 177.300 -0.142 0.000 1.201 702 P CA -0.115 62.946 63.100 -0.065 0.000 0.775 702 P CB 0.382 32.031 31.700 -0.084 0.000 0.854 703 S N 0.312 115.880 115.700 -0.221 0.000 2.579 703 S HA 0.653 5.126 4.470 0.004 0.000 0.272 703 S C -1.283 173.112 174.600 -0.342 0.000 1.141 703 S CA -0.855 57.210 58.200 -0.226 0.000 0.843 703 S CB 0.792 63.945 63.200 -0.079 0.000 1.122 703 S HN 0.138 nan 8.310 nan 0.000 0.468 704 F N 1.329 121.254 119.950 -0.042 0.000 2.415 704 F HA 0.555 5.084 4.527 0.004 0.000 0.348 704 F C 0.751 176.554 175.800 0.005 0.000 1.119 704 F CA -0.347 57.639 58.000 -0.024 0.000 1.069 704 F CB 1.343 40.297 39.000 -0.077 0.000 1.124 704 F HN 0.474 nan 8.300 nan 0.000 0.472 705 E N 2.629 122.957 120.200 0.213 0.000 2.238 705 E HA 0.124 4.477 4.350 0.004 0.000 0.267 705 E C -1.255 175.443 176.600 0.163 0.000 0.887 705 E CA -1.016 55.471 56.400 0.145 0.000 0.769 705 E CB 2.274 32.026 29.700 0.087 0.000 1.187 705 E HN 0.529 nan 8.360 nan 0.000 0.416 706 Y N 2.604 122.931 120.300 0.044 0.000 2.597 706 Y HA -0.069 4.483 4.550 0.004 0.000 0.336 706 Y C 0.267 176.172 175.900 0.008 0.000 1.216 706 Y CA 0.614 58.731 58.100 0.028 0.000 1.463 706 Y CB 0.539 39.010 38.460 0.017 0.000 1.303 706 Y HN 0.340 nan 8.280 nan 0.000 0.576 707 Q N 6.501 125.935 119.800 -0.610 0.000 2.413 707 Q HA 0.607 4.950 4.340 0.004 0.000 0.276 707 Q C -2.931 172.619 176.000 -0.750 0.000 1.099 707 Q CA -2.578 52.961 55.803 -0.441 0.000 0.814 707 Q CB 2.220 30.803 28.738 -0.258 0.000 1.379 707 Q HN 0.359 nan 8.270 nan 0.000 0.436 708 P HA 0.047 nan 4.420 nan 0.000 0.274 708 P C -0.746 176.235 177.300 -0.532 0.000 1.231 708 P CA -0.185 62.700 63.100 -0.359 0.000 0.790 708 P CB 0.475 32.062 31.700 -0.187 0.000 0.951 709 D N 3.058 123.067 120.400 -0.652 0.000 2.493 709 D HA -0.015 4.627 4.640 0.004 0.000 0.240 709 D C -1.078 174.564 176.300 -1.097 0.000 1.142 709 D CA -0.777 52.575 54.000 -1.080 0.000 0.872 709 D CB 0.216 39.933 40.800 -1.805 0.000 1.173 709 D HN 0.295 nan 8.370 nan 0.000 0.467 710 P HA -0.102 nan 4.420 nan 0.000 0.223 710 P C 1.347 178.130 177.300 -0.861 0.000 1.151 710 P CA 0.803 63.337 63.100 -0.943 0.000 0.787 710 P CB -0.104 30.821 31.700 -1.292 0.000 0.788 711 W N 0.335 121.172 121.300 -0.773 0.000 2.595 711 W HA 0.093 4.755 4.660 0.004 0.000 0.257 711 W C 1.343 177.856 176.519 -0.010 0.000 1.267 711 W CA 0.270 57.448 57.345 -0.279 0.000 1.300 711 W CB -2.032 27.446 29.460 0.030 0.000 1.120 711 W HN -0.188 nan 8.180 nan 0.000 0.618 712 N N 0.626 119.139 118.700 -0.313 0.000 2.300 712 N HA -0.096 4.646 4.740 0.004 0.000 0.179 712 N C 1.715 177.192 175.510 -0.054 0.000 1.016 712 N CA 2.484 55.459 53.050 -0.125 0.000 0.876 712 N CB -0.545 37.795 38.487 -0.245 0.000 0.979 712 N HN 0.505 nan 8.380 nan 0.000 0.432 713 T N -3.217 111.267 114.554 -0.116 0.000 3.018 713 T HA 0.032 4.384 4.350 0.004 0.000 0.246 713 T C 0.801 175.485 174.700 -0.027 0.000 1.026 713 T CA -0.166 61.890 62.100 -0.074 0.000 1.081 713 T CB -0.392 68.402 68.868 -0.123 0.000 0.970 713 T HN 0.106 nan 8.240 nan 0.000 0.475 714 H N 1.472 120.472 119.070 -0.117 0.000 3.094 714 H HA 0.333 4.891 4.556 0.004 0.000 0.320 714 H C -0.601 174.675 175.328 -0.088 0.000 1.000 714 H CA 0.120 56.093 56.048 -0.125 0.000 1.413 714 H CB 0.257 29.938 29.762 -0.135 0.000 1.405 714 H HN 0.079 nan 8.280 nan 0.000 0.586 715 V N 7.532 126.993 119.914 -0.754 0.000 2.368 715 V HA 0.011 4.133 4.120 0.004 0.000 0.266 715 V C -0.397 175.298 176.094 -0.665 0.000 1.045 715 V CA -0.403 61.616 62.300 -0.469 0.000 0.899 715 V CB -0.197 31.470 31.823 -0.260 0.000 1.006 715 V HN 0.764 nan 8.190 nan 0.000 0.470 716 W N 6.172 127.370 121.300 -0.170 0.000 2.308 716 W HA 0.250 4.912 4.660 0.004 0.000 0.324 716 W C 1.012 177.524 176.519 -0.011 0.000 1.387 716 W CA -0.185 57.173 57.345 0.023 0.000 1.250 716 W CB 0.275 29.803 29.460 0.113 0.000 1.257 716 W HN 0.431 nan 8.180 nan 0.000 0.554 717 K N 0.000 120.515 120.400 0.191 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.350 56.287 0.105 0.000 0.838 717 K CB 0.000 32.536 32.500 0.060 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543