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 3b3m_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.517 176.300 0.361 0.000 0.893 299 R CA 0.000 56.266 56.100 0.277 0.000 0.921 299 R CB 0.000 30.501 30.300 0.335 0.000 0.687 300 F N 3.375 123.386 119.950 0.102 0.000 2.368 300 F HA 0.450 4.788 4.527 -0.315 0.000 0.362 300 F C -0.071 175.776 175.800 0.080 0.000 1.137 300 F CA -0.522 57.548 58.000 0.117 0.000 1.161 300 F CB 0.707 39.741 39.000 0.056 0.000 1.265 300 F HN 0.012 nan 8.300 nan 0.000 0.530 301 L N 4.002 125.320 121.223 0.159 0.000 2.399 301 L HA 0.476 4.627 4.340 -0.315 0.000 0.266 301 L C -0.008 176.901 176.870 0.065 0.000 1.114 301 L CA -0.693 54.161 54.840 0.024 0.000 0.804 301 L CB 1.088 43.025 42.059 -0.204 0.000 1.146 301 L HN 0.424 nan 8.230 nan 0.000 0.451 302 K N 1.543 121.968 120.400 0.041 0.000 2.371 302 K HA 0.637 4.767 4.320 -0.315 0.000 0.251 302 K C -1.300 175.300 176.600 0.001 0.000 0.934 302 K CA -0.765 55.537 56.287 0.025 0.000 0.798 302 K CB 2.739 35.245 32.500 0.011 0.000 1.204 302 K HN 0.400 nan 8.250 nan 0.000 0.427 303 V N -0.733 119.156 119.914 -0.043 0.000 2.555 303 V HA 0.584 4.515 4.120 -0.315 0.000 0.302 303 V C -0.636 175.390 176.094 -0.113 0.000 1.038 303 V CA -0.894 61.382 62.300 -0.041 0.000 0.887 303 V CB 1.544 33.350 31.823 -0.027 0.000 0.991 303 V HN 0.769 nan 8.190 nan 0.000 0.434 304 K N 3.342 123.685 120.400 -0.095 0.000 2.259 304 K HA 0.447 4.578 4.320 -0.315 0.000 0.249 304 K C -0.860 175.625 176.600 -0.192 0.000 0.942 304 K CA -0.711 55.428 56.287 -0.247 0.000 0.816 304 K CB 1.856 34.056 32.500 -0.499 0.000 1.155 304 K HN 0.889 nan 8.250 nan 0.000 0.428 305 N N 3.946 122.530 118.700 -0.193 0.000 2.457 305 N HA 0.088 4.639 4.740 -0.315 0.000 0.250 305 N C -0.309 175.149 175.510 -0.088 0.000 0.982 305 N CA -0.341 52.703 53.050 -0.010 0.000 0.941 305 N CB 0.433 38.934 38.487 0.023 0.000 1.120 305 N HN 0.666 nan 8.380 nan 0.000 0.505 306 W N 2.112 123.487 121.300 0.125 0.000 2.825 306 W HA 0.098 4.568 4.660 -0.316 0.000 0.243 306 W C 1.990 178.558 176.519 0.081 0.000 1.293 306 W CA -0.108 57.304 57.345 0.111 0.000 1.403 306 W CB 0.277 29.826 29.460 0.147 0.000 1.134 306 W HN 0.665 nan 8.180 nan 0.000 0.666 307 E N -0.143 120.179 120.200 0.204 0.000 2.127 307 E HA -0.112 4.049 4.350 -0.315 0.000 0.191 307 E C 1.945 178.552 176.600 0.013 0.000 0.964 307 E CA 1.676 58.095 56.400 0.032 0.000 0.832 307 E CB 0.060 29.706 29.700 -0.090 0.000 0.790 307 E HN 0.190 nan 8.360 nan 0.000 0.465 308 T N -2.733 111.827 114.554 0.011 0.000 3.023 308 T HA 0.128 4.289 4.350 -0.315 0.000 0.253 308 T C 0.535 175.200 174.700 -0.058 0.000 1.038 308 T CA 0.385 62.474 62.100 -0.019 0.000 0.962 308 T CB 0.380 69.241 68.868 -0.012 0.000 1.018 308 T HN 0.084 nan 8.240 nan 0.000 0.521 309 D N 0.017 120.355 120.400 -0.105 0.000 2.837 309 D HA -0.139 4.312 4.640 -0.315 0.000 0.195 309 D C 0.031 176.222 176.300 -0.182 0.000 1.033 309 D CA 0.717 54.609 54.000 -0.181 0.000 1.021 309 D CB -1.670 39.054 40.800 -0.126 0.000 1.101 309 D HN 0.442 nan 8.370 nan 0.000 0.431 310 V N 1.516 121.351 119.914 -0.132 0.000 2.557 310 V HA 0.069 4.000 4.120 -0.315 0.000 0.301 310 V C 0.880 176.874 176.094 -0.166 0.000 1.026 310 V CA 0.304 62.529 62.300 -0.124 0.000 1.137 310 V CB 1.395 33.162 31.823 -0.093 0.000 0.917 310 V HN -0.039 nan 8.190 nan 0.000 0.484 311 V N 7.053 126.872 119.914 -0.157 0.000 2.495 311 V HA 0.524 4.455 4.120 -0.315 0.000 0.298 311 V C -0.106 175.891 176.094 -0.163 0.000 1.031 311 V CA -0.536 61.662 62.300 -0.169 0.000 0.871 311 V CB 1.703 33.439 31.823 -0.145 0.000 0.988 311 V HN 0.629 nan 8.190 nan 0.000 0.432 312 L N 3.289 124.374 121.223 -0.231 0.000 2.342 312 L HA 0.650 4.801 4.340 -0.315 0.000 0.271 312 L C -0.007 176.785 176.870 -0.130 0.000 1.008 312 L CA -0.443 54.229 54.840 -0.280 0.000 0.818 312 L CB 2.433 44.038 42.059 -0.758 0.000 1.296 312 L HN 0.522 nan 8.230 nan 0.000 0.427 313 T N 0.412 115.003 114.554 0.061 0.000 2.795 313 T HA 0.207 4.368 4.350 -0.315 0.000 0.282 313 T C -0.725 174.175 174.700 0.333 0.000 0.980 313 T CA -0.382 61.821 62.100 0.172 0.000 1.012 313 T CB 1.328 70.300 68.868 0.174 0.000 0.936 313 T HN 0.434 nan 8.240 nan 0.000 0.457 314 D N 1.976 122.559 120.400 0.304 0.000 2.303 314 D HA 0.264 4.715 4.640 -0.315 0.000 0.236 314 D C 0.789 177.153 176.300 0.106 0.000 1.068 314 D CA -0.394 53.759 54.000 0.255 0.000 0.830 314 D CB 1.614 42.590 40.800 0.293 0.000 1.109 314 D HN 0.630 nan 8.370 nan 0.000 0.496 315 T N 0.983 115.486 114.554 -0.084 0.000 2.955 315 T HA -0.028 4.133 4.350 -0.315 0.000 0.251 315 T C 1.851 176.309 174.700 -0.404 0.000 1.002 315 T CA -0.225 61.650 62.100 -0.376 0.000 0.970 315 T CB 0.076 68.664 68.868 -0.466 0.000 1.091 315 T HN 0.238 nan 8.240 nan 0.000 0.495 316 L N 3.256 124.329 121.223 -0.250 0.000 2.127 316 L HA -0.119 4.031 4.340 -0.315 0.000 0.211 316 L C 2.616 179.253 176.870 -0.390 0.000 1.089 316 L CA 1.990 56.691 54.840 -0.231 0.000 0.757 316 L CB -0.893 41.109 42.059 -0.094 0.000 0.899 316 L HN 0.592 nan 8.230 nan 0.000 0.434 317 H N -1.077 117.541 119.070 -0.754 0.000 2.489 317 H HA -0.153 4.214 4.556 -0.315 0.000 0.295 317 H C 1.929 176.916 175.328 -0.569 0.000 1.082 317 H CA 1.547 56.836 56.048 -1.265 0.000 1.295 317 H CB -0.782 28.182 29.762 -1.330 0.000 1.380 317 H HN 0.447 nan 8.280 nan 0.000 0.548 318 L N 0.482 121.054 121.223 -1.085 0.000 2.456 318 L HA -0.073 4.078 4.340 -0.315 0.000 0.224 318 L C 1.942 178.594 176.870 -0.364 0.000 1.148 318 L CA 1.023 55.437 54.840 -0.710 0.000 0.825 318 L CB -0.151 41.511 42.059 -0.662 0.000 0.937 318 L HN 0.206 nan 8.230 nan 0.000 0.450 319 K N -0.711 119.507 120.400 -0.304 0.000 2.374 319 K HA 0.079 4.209 4.320 -0.315 0.000 0.196 319 K C 0.902 177.450 176.600 -0.088 0.000 1.023 319 K CA -0.162 56.029 56.287 -0.159 0.000 1.103 319 K CB 0.460 32.886 32.500 -0.123 0.000 0.848 319 K HN 0.036 nan 8.250 nan 0.000 0.528 320 S N 0.457 116.094 115.700 -0.105 0.000 2.560 320 S HA 0.003 4.284 4.470 -0.315 0.000 0.284 320 S C 0.802 175.403 174.600 0.001 0.000 1.327 320 S CA 0.100 58.302 58.200 0.004 0.000 1.055 320 S CB 0.757 63.971 63.200 0.024 0.000 0.868 320 S HN 0.184 nan 8.310 nan 0.000 0.506 321 T N 4.732 119.303 114.554 0.028 0.000 3.182 321 T HA 0.278 4.439 4.350 -0.315 0.000 0.244 321 T C 0.471 175.185 174.700 0.024 0.000 0.981 321 T CA -0.124 61.987 62.100 0.018 0.000 1.182 321 T CB -0.200 68.679 68.868 0.018 0.000 1.043 321 T HN 0.531 nan 8.240 nan 0.000 0.424 322 L N 1.949 123.190 121.223 0.030 0.000 2.472 322 L HA 0.315 4.466 4.340 -0.315 0.000 0.260 322 L C 0.580 177.473 176.870 0.038 0.000 1.209 322 L CA -0.324 54.532 54.840 0.028 0.000 0.817 322 L CB 0.272 42.342 42.059 0.019 0.000 1.106 322 L HN 0.258 nan 8.230 nan 0.000 0.479 323 E N -0.454 119.766 120.200 0.034 0.000 2.342 323 E HA 0.112 4.273 4.350 -0.315 0.000 0.257 323 E C 0.415 177.041 176.600 0.043 0.000 1.150 323 E CA 0.154 56.577 56.400 0.039 0.000 0.926 323 E CB 1.069 30.789 29.700 0.033 0.000 1.074 323 E HN 0.738 nan 8.360 nan 0.000 0.449 324 T N -2.569 112.014 114.554 0.048 0.000 3.000 324 T HA 0.271 4.432 4.350 -0.315 0.000 0.248 324 T C 1.327 176.054 174.700 0.045 0.000 1.034 324 T CA 0.365 62.495 62.100 0.049 0.000 1.060 324 T CB 0.429 69.334 68.868 0.061 0.000 0.983 324 T HN 0.749 nan 8.240 nan 0.000 0.482 325 G N 0.435 109.261 108.800 0.043 0.000 2.213 325 G HA2 -0.208 3.563 3.960 -0.315 0.000 0.226 325 G HA3 -0.208 3.563 3.960 -0.315 0.000 0.226 325 G C 0.229 175.155 174.900 0.043 0.000 0.992 325 G CA -0.215 44.911 45.100 0.042 0.000 0.632 325 G HN 0.747 nan 8.290 nan 0.000 0.511 326 C N 1.176 120.501 119.300 0.042 0.000 2.335 326 C HA 0.970 5.240 4.460 -0.315 0.000 0.363 326 C C 0.968 175.979 174.990 0.035 0.000 1.198 326 C CA 0.501 59.542 59.018 0.039 0.000 2.279 326 C CB 1.141 28.902 27.740 0.035 0.000 2.334 326 C HN 0.992 nan 8.230 nan 0.000 0.559 327 T N -1.510 113.063 114.554 0.031 0.000 2.716 327 T HA 0.416 4.577 4.350 -0.315 0.000 0.286 327 T C 0.119 174.804 174.700 -0.025 0.000 1.052 327 T CA -0.461 61.651 62.100 0.021 0.000 1.024 327 T CB 1.042 69.948 68.868 0.063 0.000 1.349 327 T HN 0.480 nan 8.240 nan 0.000 0.525 328 E N -0.306 119.830 120.200 -0.107 0.000 2.418 328 E HA 0.040 4.201 4.350 -0.315 0.000 0.197 328 E C 1.471 177.899 176.600 -0.287 0.000 1.026 328 E CA 0.895 57.167 56.400 -0.214 0.000 0.862 328 E CB -0.220 29.295 29.700 -0.309 0.000 0.799 328 E HN 0.586 nan 8.360 nan 0.000 0.518 329 H N -0.920 118.156 119.070 0.011 0.000 2.582 329 H HA 0.381 4.748 4.556 -0.315 0.000 0.269 329 H C 0.238 175.571 175.328 0.009 0.000 0.962 329 H CA 0.243 56.297 56.048 0.009 0.000 1.230 329 H CB 1.159 30.927 29.762 0.010 0.000 1.445 329 H HN 0.106 nan 8.280 nan 0.000 0.528 330 I N 0.559 121.193 120.570 0.105 0.000 2.644 330 I HA 0.171 4.152 4.170 -0.315 0.000 0.291 330 I C -1.104 175.039 176.117 0.043 0.000 1.180 330 I CA -0.720 60.621 61.300 0.069 0.000 1.040 330 I CB 2.075 40.118 38.000 0.070 0.000 1.255 330 I HN 0.015 nan 8.210 nan 0.000 0.422 331 C N 7.802 127.120 119.300 0.031 0.000 2.307 331 C HA 0.528 4.799 4.460 -0.315 0.000 0.340 331 C C 0.778 175.788 174.990 0.034 0.000 1.275 331 C CA -0.455 58.579 59.018 0.026 0.000 1.811 331 C CB 0.292 28.039 27.740 0.011 0.000 2.372 331 C HN 0.852 nan 8.230 nan 0.000 0.531 332 M N 4.968 124.592 119.600 0.041 0.000 2.673 332 M HA 0.198 4.489 4.480 -0.315 0.000 0.334 332 M C 1.811 178.147 176.300 0.061 0.000 1.211 332 M CA 0.019 55.348 55.300 0.049 0.000 0.962 332 M CB 0.159 32.788 32.600 0.049 0.000 1.343 332 M HN 0.996 nan 8.290 nan 0.000 0.511 333 G N 1.169 110.005 108.800 0.060 0.000 2.499 333 G HA2 -0.222 3.549 3.960 -0.315 0.000 0.221 333 G HA3 -0.222 3.549 3.960 -0.315 0.000 0.221 333 G C 1.430 176.402 174.900 0.119 0.000 1.109 333 G CA 1.526 46.675 45.100 0.081 0.000 0.749 333 G HN 0.585 nan 8.290 nan 0.000 0.568 334 S N -0.460 115.305 115.700 0.108 0.000 2.540 334 S HA 0.359 4.639 4.470 -0.315 0.000 0.218 334 S C 0.603 175.285 174.600 0.136 0.000 0.977 334 S CA -0.619 57.663 58.200 0.137 0.000 0.918 334 S CB 0.168 63.430 63.200 0.104 0.000 0.806 334 S HN 0.002 nan 8.310 nan 0.000 0.496 335 I N 2.764 123.402 120.570 0.113 0.000 2.416 335 I HA 0.227 4.208 4.170 -0.315 0.000 0.288 335 I C 1.610 177.803 176.117 0.127 0.000 1.051 335 I CA -0.185 61.174 61.300 0.099 0.000 1.375 335 I CB 0.179 38.221 38.000 0.070 0.000 1.407 335 I HN 0.289 nan 8.210 nan 0.000 0.516 336 M N 5.766 125.446 119.600 0.134 0.000 2.117 336 M HA -0.067 4.224 4.480 -0.315 0.000 0.262 336 M C 0.360 176.691 176.300 0.052 0.000 1.065 336 M CA 1.801 57.197 55.300 0.161 0.000 1.114 336 M CB -0.065 32.620 32.600 0.141 0.000 1.361 336 M HN 0.385 nan 8.290 nan 0.000 0.408 337 L N 0.440 121.668 121.223 0.010 0.000 2.457 337 L HA 0.379 4.530 4.340 -0.315 0.000 0.252 337 L C -2.210 174.679 176.870 0.032 0.000 1.132 337 L CA -1.642 53.189 54.840 -0.014 0.000 0.938 337 L CB 0.109 42.108 42.059 -0.100 0.000 1.246 337 L HN -0.024 nan 8.230 nan 0.000 0.476 351 K N 0.709 121.138 120.400 0.050 0.000 2.152 351 K HA -0.136 3.994 4.320 -0.315 0.000 0.206 351 K C 0.989 177.639 176.600 0.084 0.000 1.048 351 K CA 1.572 57.899 56.287 0.066 0.000 0.933 351 K CB 0.016 32.540 32.500 0.039 0.000 0.721 351 K HN 0.464 nan 8.250 nan 0.000 0.447 352 D N 0.908 121.346 120.400 0.064 0.000 2.149 352 D HA -0.125 4.326 4.640 -0.315 0.000 0.201 352 D C 1.922 178.275 176.300 0.087 0.000 0.972 352 D CA 1.167 55.210 54.000 0.071 0.000 0.835 352 D CB -0.107 40.720 40.800 0.046 0.000 0.966 352 D HN 0.290 nan 8.370 nan 0.000 0.476 353 Q N -0.267 119.575 119.800 0.070 0.000 2.123 353 Q HA -0.021 4.129 4.340 -0.315 0.000 0.199 353 Q C 2.034 178.078 176.000 0.074 0.000 0.966 353 Q CA 0.375 56.215 55.803 0.061 0.000 0.845 353 Q CB 0.015 28.779 28.738 0.044 0.000 0.907 353 Q HN 0.150 nan 8.270 nan 0.000 0.439 354 L N 0.063 121.344 121.223 0.098 0.000 2.005 354 L HA -0.111 4.040 4.340 -0.315 0.000 0.207 354 L C 2.034 178.981 176.870 0.129 0.000 1.072 354 L CA 1.582 56.495 54.840 0.123 0.000 0.744 354 L CB -0.676 41.476 42.059 0.154 0.000 0.895 354 L HN 0.141 nan 8.230 nan 0.000 0.433 355 F N 0.976 120.936 119.950 0.018 0.000 2.154 355 F HA -0.140 4.197 4.527 -0.316 0.000 0.301 355 F C -0.619 175.180 175.800 -0.001 0.000 1.087 355 F CA 1.531 59.518 58.000 -0.021 0.000 1.274 355 F CB -1.622 37.358 39.000 -0.034 0.000 1.009 355 F HN 0.185 nan 8.300 nan 0.000 0.485 356 P HA -0.172 nan 4.420 nan 0.000 0.215 356 P C 2.088 179.302 177.300 -0.143 0.000 1.157 356 P CA 1.741 64.764 63.100 -0.130 0.000 0.863 356 P CB -0.100 31.601 31.700 0.002 0.000 0.787 357 L N -1.051 120.139 121.223 -0.055 0.000 2.046 357 L HA -0.173 3.978 4.340 -0.315 0.000 0.208 357 L C 2.512 179.397 176.870 0.024 0.000 1.077 357 L CA 1.649 56.492 54.840 0.004 0.000 0.747 357 L CB -1.267 40.816 42.059 0.039 0.000 0.896 357 L HN -0.054 nan 8.230 nan 0.000 0.432 358 A N 0.087 122.880 122.820 -0.045 0.000 1.902 358 A HA -0.258 3.873 4.320 -0.315 0.000 0.217 358 A C 2.410 179.921 177.584 -0.122 0.000 1.181 358 A CA 2.013 54.025 52.037 -0.043 0.000 0.623 358 A CB -0.458 18.325 19.000 -0.362 0.000 0.818 358 A HN 0.340 nan 8.150 nan 0.000 0.443 359 K N -0.207 119.945 120.400 -0.412 0.000 2.026 359 K HA -0.218 3.913 4.320 -0.315 0.000 0.208 359 K C 2.128 178.674 176.600 -0.090 0.000 1.048 359 K CA 1.690 57.761 56.287 -0.360 0.000 0.929 359 K CB -0.233 31.913 32.500 -0.590 0.000 0.713 359 K HN 0.614 nan 8.250 nan 0.000 0.439 360 E N -0.263 119.910 120.200 -0.045 0.000 2.085 360 E HA -0.240 3.920 4.350 -0.315 0.000 0.194 360 E C 1.915 178.576 176.600 0.100 0.000 0.994 360 E CA 1.419 57.843 56.400 0.040 0.000 0.801 360 E CB -0.229 29.499 29.700 0.046 0.000 0.743 360 E HN 0.376 nan 8.360 nan 0.000 0.453 361 F N 1.360 121.321 119.950 0.017 0.000 2.084 361 F HA -0.117 4.221 4.527 -0.314 0.000 0.296 361 F C 2.042 177.889 175.800 0.078 0.000 1.111 361 F CA 1.348 59.386 58.000 0.064 0.000 1.224 361 F CB -0.456 38.594 39.000 0.084 0.000 0.991 361 F HN -0.018 nan 8.300 nan 0.000 0.471 362 L N 0.095 121.232 121.223 -0.144 0.000 2.079 362 L HA -0.247 3.904 4.340 -0.315 0.000 0.210 362 L C 2.183 179.001 176.870 -0.087 0.000 1.081 362 L CA 1.504 56.266 54.840 -0.131 0.000 0.752 362 L CB -0.918 41.200 42.059 0.099 0.000 0.896 362 L HN 0.134 nan 8.230 nan 0.000 0.433 363 D N -0.144 120.250 120.400 -0.009 0.000 2.097 363 D HA -0.225 4.226 4.640 -0.315 0.000 0.195 363 D C 2.281 178.611 176.300 0.049 0.000 0.989 363 D CA 1.560 55.623 54.000 0.105 0.000 0.827 363 D CB -0.221 40.763 40.800 0.307 0.000 0.966 363 D HN 0.527 nan 8.370 nan 0.000 0.456 364 Q N -0.518 119.244 119.800 -0.063 0.000 2.167 364 Q HA -0.218 3.933 4.340 -0.315 0.000 0.202 364 Q C 2.197 177.997 176.000 -0.334 0.000 0.970 364 Q CA 1.034 56.768 55.803 -0.115 0.000 0.855 364 Q CB -0.661 28.056 28.738 -0.034 0.000 0.911 364 Q HN 0.390 nan 8.270 nan 0.000 0.438 365 Y N 0.663 120.501 120.300 -0.770 0.000 2.163 365 Y HA -0.224 4.137 4.550 -0.314 0.000 0.288 365 Y C 1.547 176.963 175.900 -0.808 0.000 1.136 365 Y CA 1.509 58.875 58.100 -1.224 0.000 1.147 365 Y CB -0.490 37.126 38.460 -1.406 0.000 0.987 365 Y HN 0.079 nan 8.280 nan 0.000 0.509 366 Y N -0.753 119.119 120.300 -0.713 0.000 2.293 366 Y HA -0.176 4.185 4.550 -0.315 0.000 0.291 366 Y C 3.050 178.707 175.900 -0.405 0.000 1.137 366 Y CA 1.687 59.381 58.100 -0.677 0.000 1.202 366 Y CB -0.652 37.306 38.460 -0.837 0.000 0.990 366 Y HN 0.212 nan 8.280 nan 0.000 0.537 367 S N -0.555 115.086 115.700 -0.099 0.000 2.383 367 S HA -0.190 4.091 4.470 -0.315 0.000 0.227 367 S C 2.337 176.845 174.600 -0.153 0.000 1.026 367 S CA 1.435 59.621 58.200 -0.024 0.000 0.981 367 S CB -0.584 62.569 63.200 -0.078 0.000 0.818 367 S HN 0.598 nan 8.310 nan 0.000 0.472 368 S N 2.052 117.589 115.700 -0.272 0.000 2.402 368 S HA -0.045 4.236 4.470 -0.315 0.000 0.229 368 S C 1.626 176.087 174.600 -0.232 0.000 1.021 368 S CA 1.061 59.144 58.200 -0.195 0.000 0.974 368 S CB -0.963 62.151 63.200 -0.143 0.000 0.800 368 S HN 0.803 nan 8.310 nan 0.000 0.484 369 I N -2.031 118.288 120.570 -0.418 0.000 3.858 369 I HA 0.402 4.383 4.170 -0.315 0.000 0.325 369 I C -0.107 175.900 176.117 -0.185 0.000 1.403 369 I CA -0.595 60.502 61.300 -0.339 0.000 1.169 369 I CB -0.701 36.968 38.000 -0.552 0.000 1.077 369 I HN 0.006 nan 8.210 nan 0.000 0.403 370 K N 1.857 122.185 120.400 -0.121 0.000 3.077 370 K HA -0.185 3.946 4.320 -0.315 0.000 0.264 370 K C 0.273 176.875 176.600 0.004 0.000 1.008 370 K CA 0.623 56.886 56.287 -0.039 0.000 0.740 370 K CB -1.310 31.171 32.500 -0.031 0.000 1.273 370 K HN 0.603 nan 8.250 nan 0.000 0.477 371 R N 0.305 120.823 120.500 0.029 0.000 2.637 371 R HA 0.143 4.294 4.340 -0.315 0.000 0.446 371 R C -0.561 175.839 176.300 0.166 0.000 1.024 371 R CA -0.460 55.700 56.100 0.100 0.000 1.080 371 R CB 0.332 30.711 30.300 0.132 0.000 1.421 371 R HN 0.129 nan 8.270 nan 0.000 0.593 372 F N 0.492 120.463 119.950 0.035 0.000 2.538 372 F HA 0.238 4.576 4.527 -0.316 0.000 0.371 372 F C 1.439 177.352 175.800 0.189 0.000 1.087 372 F CA 1.849 59.919 58.000 0.117 0.000 1.250 372 F CB 0.950 39.969 39.000 0.032 0.000 1.110 372 F HN 0.447 nan 8.300 nan 0.000 0.570 373 G N 2.933 111.610 108.800 -0.205 0.000 2.234 373 G HA2 -0.322 3.449 3.960 -0.315 0.000 0.260 373 G HA3 -0.322 3.449 3.960 -0.315 0.000 0.260 373 G C 0.489 175.276 174.900 -0.189 0.000 0.987 373 G CA 0.393 45.306 45.100 -0.310 0.000 0.625 373 G HN 1.190 nan 8.290 nan 0.000 0.532 374 S N -0.143 115.512 115.700 -0.075 0.000 2.598 374 S HA 0.349 4.630 4.470 -0.315 0.000 0.256 374 S C 1.429 175.952 174.600 -0.129 0.000 1.350 374 S CA 0.917 59.080 58.200 -0.061 0.000 0.984 374 S CB 1.277 64.481 63.200 0.007 0.000 0.930 374 S HN 0.558 nan 8.310 nan 0.000 0.577 375 K N 0.449 120.795 120.400 -0.089 0.000 2.057 375 K HA -0.066 4.065 4.320 -0.315 0.000 0.206 375 K C 2.354 178.886 176.600 -0.113 0.000 1.050 375 K CA 1.138 57.364 56.287 -0.101 0.000 0.935 375 K CB -0.915 31.550 32.500 -0.058 0.000 0.715 375 K HN 0.744 nan 8.250 nan 0.000 0.439 376 A N 0.848 123.630 122.820 -0.064 0.000 1.883 376 A HA -0.263 3.868 4.320 -0.315 0.000 0.217 376 A C 2.043 179.468 177.584 -0.264 0.000 1.186 376 A CA 1.961 53.980 52.037 -0.029 0.000 0.624 376 A CB -1.102 17.977 19.000 0.132 0.000 0.822 376 A HN 0.656 nan 8.150 nan 0.000 0.444 377 H N -1.451 117.191 119.070 -0.714 0.000 2.290 377 H HA -0.161 4.206 4.556 -0.315 0.000 0.298 377 H C 2.108 176.994 175.328 -0.737 0.000 1.087 377 H CA 1.661 56.852 56.048 -1.428 0.000 1.291 377 H CB -0.090 29.076 29.762 -0.994 0.000 1.369 377 H HN 0.332 nan 8.280 nan 0.000 0.492 378 M N 0.909 120.222 119.600 -0.479 0.000 2.086 378 M HA -0.153 4.138 4.480 -0.315 0.000 0.261 378 M C 1.784 177.952 176.300 -0.219 0.000 1.067 378 M CA 1.208 56.275 55.300 -0.389 0.000 1.116 378 M CB -0.838 31.578 32.600 -0.308 0.000 1.348 378 M HN 0.350 nan 8.290 nan 0.000 0.407 379 D N -0.159 120.143 120.400 -0.164 0.000 2.092 379 D HA -0.182 4.269 4.640 -0.315 0.000 0.193 379 D C 2.054 178.323 176.300 -0.052 0.000 0.994 379 D CA 1.344 55.293 54.000 -0.085 0.000 0.828 379 D CB -0.377 40.394 40.800 -0.049 0.000 0.963 379 D HN 0.129 nan 8.370 nan 0.000 0.450 380 R N 0.606 121.078 120.500 -0.047 0.000 2.096 380 R HA -0.124 4.027 4.340 -0.315 0.000 0.240 380 R C 2.137 178.454 176.300 0.029 0.000 1.139 380 R CA 0.910 57.034 56.100 0.039 0.000 0.952 380 R CB -1.086 29.306 30.300 0.153 0.000 0.854 380 R HN 0.166 nan 8.270 nan 0.000 0.436 381 L N 0.782 121.992 121.223 -0.023 0.000 2.012 381 L HA -0.144 4.007 4.340 -0.315 0.000 0.210 381 L C 2.202 179.121 176.870 0.082 0.000 1.073 381 L CA 2.369 57.226 54.840 0.028 0.000 0.748 381 L CB -0.863 41.163 42.059 -0.056 0.000 0.891 381 L HN 0.355 nan 8.230 nan 0.000 0.431 382 E N -0.282 119.919 120.200 0.001 0.000 2.072 382 E HA -0.260 3.901 4.350 -0.315 0.000 0.191 382 E C 2.141 178.731 176.600 -0.016 0.000 0.985 382 E CA 1.622 58.008 56.400 -0.024 0.000 0.801 382 E CB -0.275 29.392 29.700 -0.055 0.000 0.750 382 E HN 0.585 nan 8.360 nan 0.000 0.452 383 E N -0.354 119.847 120.200 0.002 0.000 2.070 383 E HA -0.189 3.972 4.350 -0.315 0.000 0.197 383 E C 1.953 178.568 176.600 0.026 0.000 1.004 383 E CA 1.832 58.242 56.400 0.017 0.000 0.805 383 E CB -0.014 29.708 29.700 0.038 0.000 0.744 383 E HN 0.227 nan 8.360 nan 0.000 0.451 384 V N 1.994 121.926 119.914 0.030 0.000 2.358 384 V HA -0.237 3.694 4.120 -0.315 0.000 0.246 384 V C 2.476 178.577 176.094 0.012 0.000 1.047 384 V CA 1.813 64.099 62.300 -0.022 0.000 1.035 384 V CB -0.827 30.888 31.823 -0.180 0.000 0.658 384 V HN 0.413 nan 8.190 nan 0.000 0.452 385 N N 0.869 119.604 118.700 0.058 0.000 2.069 385 N HA -0.205 4.346 4.740 -0.315 0.000 0.191 385 N C 1.884 177.300 175.510 -0.157 0.000 1.031 385 N CA 1.788 54.729 53.050 -0.183 0.000 0.852 385 N CB -0.117 38.056 38.487 -0.523 0.000 1.018 385 N HN 0.487 nan 8.380 nan 0.000 0.423 386 K N 0.599 120.940 120.400 -0.099 0.000 2.063 386 K HA -0.167 3.964 4.320 -0.315 0.000 0.208 386 K C 1.993 178.578 176.600 -0.025 0.000 1.048 386 K CA 1.262 57.508 56.287 -0.068 0.000 0.928 386 K CB -0.169 32.304 32.500 -0.044 0.000 0.713 386 K HN 0.377 nan 8.250 nan 0.000 0.442 387 E N 1.125 121.332 120.200 0.011 0.000 2.077 387 E HA -0.176 3.985 4.350 -0.315 0.000 0.193 387 E C 1.968 178.608 176.600 0.067 0.000 0.989 387 E CA 0.953 57.385 56.400 0.053 0.000 0.800 387 E CB 0.014 29.776 29.700 0.104 0.000 0.746 387 E HN 0.241 nan 8.360 nan 0.000 0.452 388 I N 0.978 121.589 120.570 0.068 0.000 2.179 388 I HA -0.219 3.762 4.170 -0.315 0.000 0.242 388 I C 2.662 178.800 176.117 0.035 0.000 1.088 388 I CA 0.922 62.275 61.300 0.089 0.000 1.357 388 I CB -0.288 37.781 38.000 0.115 0.000 1.051 388 I HN 0.157 nan 8.210 nan 0.000 0.409 389 E N 0.457 120.646 120.200 -0.017 0.000 2.110 389 E HA -0.213 3.948 4.350 -0.315 0.000 0.193 389 E C 2.291 178.883 176.600 -0.013 0.000 0.988 389 E CA 1.552 57.931 56.400 -0.034 0.000 0.804 389 E CB -0.063 29.591 29.700 -0.077 0.000 0.745 389 E HN 0.320 nan 8.360 nan 0.000 0.458 390 S N -0.670 115.026 115.700 -0.006 0.000 2.362 390 S HA -0.073 4.208 4.470 -0.315 0.000 0.221 390 S C 1.899 176.507 174.600 0.013 0.000 1.032 390 S CA 1.830 60.031 58.200 0.002 0.000 0.973 390 S CB -0.127 63.075 63.200 0.003 0.000 0.849 390 S HN 0.396 nan 8.310 nan 0.000 0.465 391 T N -1.300 113.270 114.554 0.028 0.000 3.054 391 T HA 0.261 4.422 4.350 -0.315 0.000 0.255 391 T C 0.897 175.618 174.700 0.035 0.000 1.035 391 T CA 1.020 63.138 62.100 0.031 0.000 0.941 391 T CB -0.161 68.731 68.868 0.041 0.000 1.026 391 T HN 1.070 nan 8.240 nan 0.000 0.533 392 S N -1.116 114.608 115.700 0.041 0.000 3.270 392 S HA -0.203 4.077 4.470 -0.315 0.000 0.293 392 S C 0.282 174.923 174.600 0.069 0.000 1.278 392 S CA 1.399 59.627 58.200 0.046 0.000 1.038 392 S CB -2.760 60.455 63.200 0.025 0.000 1.218 392 S HN 1.228 nan 8.310 nan 0.000 0.659 393 T N -0.511 114.104 114.554 0.102 0.000 2.658 393 T HA 0.606 4.767 4.350 -0.315 0.000 0.306 393 T C -1.817 173.029 174.700 0.243 0.000 1.544 393 T CA -0.071 62.112 62.100 0.137 0.000 0.991 393 T CB 1.023 69.903 68.868 0.018 0.000 1.774 393 T HN 1.576 nan 8.240 nan 0.000 0.479 394 Y N -0.470 119.835 120.300 0.009 0.000 2.689 394 Y HA 0.808 5.170 4.550 -0.313 0.000 0.333 394 Y C -1.604 174.308 175.900 0.020 0.000 1.208 394 Y CA -1.213 56.904 58.100 0.027 0.000 1.055 394 Y CB 1.056 39.552 38.460 0.061 0.000 1.304 394 Y HN 0.412 nan 8.280 nan 0.000 0.455 395 Q N 2.490 122.336 119.800 0.076 0.000 2.316 395 Q HA 0.476 4.627 4.340 -0.315 0.000 0.264 395 Q C -0.970 175.075 176.000 0.074 0.000 0.987 395 Q CA -0.762 55.031 55.803 -0.018 0.000 0.852 395 Q CB 2.802 31.561 28.738 0.034 0.000 1.287 395 Q HN 0.801 nan 8.270 nan 0.000 0.448 396 L N 2.116 123.339 121.223 -0.001 0.000 2.417 396 L HA 0.229 4.380 4.340 -0.315 0.000 0.268 396 L C 0.798 177.699 176.870 0.053 0.000 1.158 396 L CA -0.404 54.482 54.840 0.077 0.000 0.819 396 L CB 0.337 42.414 42.059 0.029 0.000 1.112 396 L HN 0.192 nan 8.230 nan 0.000 0.458 397 K N 1.420 121.848 120.400 0.047 0.000 2.168 397 K HA 0.059 4.190 4.320 -0.315 0.000 0.258 397 K C 0.435 177.019 176.600 -0.028 0.000 1.010 397 K CA -0.388 55.905 56.287 0.010 0.000 0.929 397 K CB 0.705 33.204 32.500 -0.003 0.000 0.998 397 K HN 0.449 nan 8.250 nan 0.000 0.479 398 D N 0.725 121.111 120.400 -0.023 0.000 2.149 398 D HA -0.157 4.294 4.640 -0.315 0.000 0.198 398 D C 1.654 177.931 176.300 -0.039 0.000 0.990 398 D CA 1.979 55.958 54.000 -0.036 0.000 0.839 398 D CB -0.230 40.556 40.800 -0.023 0.000 0.948 398 D HN 0.727 nan 8.370 nan 0.000 0.460 399 T N -1.044 113.485 114.554 -0.041 0.000 2.788 399 T HA -0.140 4.021 4.350 -0.315 0.000 0.268 399 T C 1.794 176.422 174.700 -0.120 0.000 1.044 399 T CA 1.130 63.213 62.100 -0.028 0.000 1.139 399 T CB -0.369 68.508 68.868 0.016 0.000 0.867 399 T HN 0.231 nan 8.240 nan 0.000 0.454 400 E N 0.818 120.850 120.200 -0.279 0.000 2.106 400 E HA 0.045 4.206 4.350 -0.315 0.000 0.192 400 E C 2.097 178.750 176.600 0.088 0.000 0.984 400 E CA 0.772 57.022 56.400 -0.251 0.000 0.806 400 E CB -0.269 29.352 29.700 -0.131 0.000 0.750 400 E HN 0.324 nan 8.360 nan 0.000 0.458 401 L N 1.090 122.301 121.223 -0.019 0.000 2.027 401 L HA -0.144 4.006 4.340 -0.315 0.000 0.206 401 L C 2.058 178.896 176.870 -0.052 0.000 1.074 401 L CA 1.483 56.265 54.840 -0.097 0.000 0.745 401 L CB -0.147 41.812 42.059 -0.168 0.000 0.898 401 L HN 0.100 nan 8.230 nan 0.000 0.433 402 I N -1.569 119.000 120.570 -0.001 0.000 2.179 402 I HA -0.350 3.630 4.170 -0.315 0.000 0.242 402 I C 2.421 178.632 176.117 0.156 0.000 1.088 402 I CA 1.854 63.175 61.300 0.035 0.000 1.357 402 I CB -0.544 37.477 38.000 0.036 0.000 1.051 402 I HN 0.365 nan 8.210 nan 0.000 0.409 403 Y N 1.742 122.120 120.300 0.131 0.000 2.165 403 Y HA -0.211 4.149 4.550 -0.316 0.000 0.286 403 Y C 2.388 178.483 175.900 0.325 0.000 1.155 403 Y CA 1.745 60.010 58.100 0.276 0.000 1.164 403 Y CB -0.750 37.878 38.460 0.281 0.000 0.978 403 Y HN 0.084 nan 8.280 nan 0.000 0.513 404 G N -0.131 108.884 108.800 0.358 0.000 2.421 404 G HA2 -0.265 3.506 3.960 -0.315 0.000 0.216 404 G HA3 -0.265 3.506 3.960 -0.315 0.000 0.216 404 G C 1.801 176.674 174.900 -0.046 0.000 1.171 404 G CA 1.025 46.214 45.100 0.149 0.000 0.775 404 G HN 0.620 nan 8.290 nan 0.000 0.543 405 A N 0.843 123.624 122.820 -0.066 0.000 1.877 405 A HA 0.008 4.138 4.320 -0.315 0.000 0.216 405 A C 2.301 179.911 177.584 0.044 0.000 1.186 405 A CA 1.943 53.925 52.037 -0.092 0.000 0.620 405 A CB -0.367 18.585 19.000 -0.081 0.000 0.822 405 A HN 0.369 nan 8.150 nan 0.000 0.443 406 K N -1.366 119.112 120.400 0.129 0.000 2.097 406 K HA -0.178 3.953 4.320 -0.315 0.000 0.206 406 K C 1.886 178.569 176.600 0.139 0.000 1.049 406 K CA 1.737 58.183 56.287 0.264 0.000 0.933 406 K CB -0.285 32.399 32.500 0.306 0.000 0.717 406 K HN 0.646 nan 8.250 nan 0.000 0.442 407 H N -0.246 118.749 119.070 -0.126 0.000 2.470 407 H HA 0.086 4.452 4.556 -0.316 0.000 0.289 407 H C 1.857 177.049 175.328 -0.228 0.000 1.033 407 H CA 1.004 56.868 56.048 -0.306 0.000 1.331 407 H CB 0.024 29.506 29.762 -0.467 0.000 1.414 407 H HN 0.234 nan 8.280 nan 0.000 0.545 408 A N 0.366 123.096 122.820 -0.150 0.000 1.902 408 A HA -0.205 3.926 4.320 -0.315 0.000 0.217 408 A C 2.022 179.574 177.584 -0.053 0.000 1.181 408 A CA 1.481 53.307 52.037 -0.352 0.000 0.623 408 A CB -0.896 17.507 19.000 -0.994 0.000 0.818 408 A HN 0.602 nan 8.150 nan 0.000 0.443 409 W N 0.843 122.107 121.300 -0.060 0.000 2.381 409 W HA -0.074 4.400 4.660 -0.312 0.000 0.301 409 W C 2.320 178.778 176.519 -0.101 0.000 1.205 409 W CA 1.349 58.716 57.345 0.037 0.000 1.285 409 W CB -0.659 28.824 29.460 0.037 0.000 1.133 409 W HN 0.355 nan 8.180 nan 0.000 0.521 410 R N 0.330 120.718 120.500 -0.186 0.000 2.105 410 R HA -0.188 3.963 4.340 -0.315 0.000 0.239 410 R C 1.426 177.520 176.300 -0.343 0.000 1.135 410 R CA 1.824 57.558 56.100 -0.611 0.000 0.967 410 R CB -0.509 29.005 30.300 -1.311 0.000 0.861 410 R HN 0.093 nan 8.270 nan 0.000 0.442 411 N N 0.172 118.744 118.700 -0.215 0.000 2.398 411 N HA 0.028 4.579 4.740 -0.315 0.000 0.188 411 N C -0.429 175.029 175.510 -0.087 0.000 1.122 411 N CA 0.539 53.498 53.050 -0.151 0.000 0.866 411 N CB 0.596 39.005 38.487 -0.129 0.000 0.970 411 N HN 0.148 nan 8.380 nan 0.000 0.462 412 A N 1.124 123.946 122.820 0.004 0.000 2.545 412 A HA 0.155 4.285 4.320 -0.315 0.000 0.297 412 A C 1.469 179.039 177.584 -0.023 0.000 1.340 412 A CA -0.152 51.898 52.037 0.021 0.000 1.016 412 A CB -0.217 18.859 19.000 0.128 0.000 1.122 412 A HN 0.279 nan 8.150 nan 0.000 0.537 413 S N 2.772 118.417 115.700 -0.092 0.000 2.442 413 S HA -0.174 4.106 4.470 -0.315 0.000 0.236 413 S C 1.453 176.008 174.600 -0.074 0.000 1.007 413 S CA 1.273 59.419 58.200 -0.090 0.000 0.965 413 S CB -0.213 62.901 63.200 -0.143 0.000 0.773 413 S HN 0.757 nan 8.310 nan 0.000 0.504 414 R N -0.463 119.965 120.500 -0.120 0.000 2.317 414 R HA 0.283 4.433 4.340 -0.315 0.000 0.208 414 R C 0.087 176.413 176.300 0.044 0.000 0.914 414 R CA -0.026 56.031 56.100 -0.071 0.000 1.060 414 R CB -0.072 29.980 30.300 -0.414 0.000 1.015 414 R HN 0.421 nan 8.270 nan 0.000 0.498 415 C N 0.576 119.879 119.300 0.005 0.000 2.265 415 C HA 0.218 4.489 4.460 -0.315 0.000 0.332 415 C C 1.916 176.859 174.990 -0.079 0.000 1.248 415 C CA -0.663 58.380 59.018 0.040 0.000 1.727 415 C CB 0.561 28.397 27.740 0.161 0.000 2.348 415 C HN 0.283 nan 8.230 nan 0.000 0.519 416 V N 5.950 125.777 119.914 -0.145 0.000 3.306 416 V HA 0.182 4.113 4.120 -0.315 0.000 0.264 416 V C 1.811 177.927 176.094 0.037 0.000 1.149 416 V CA 2.209 64.326 62.300 -0.306 0.000 1.143 416 V CB -0.124 31.559 31.823 -0.234 0.000 0.767 416 V HN 1.072 nan 8.190 nan 0.000 0.476 417 G N -0.693 108.162 108.800 0.091 0.000 3.371 417 G HA2 0.045 3.816 3.960 -0.315 0.000 0.248 417 G HA3 0.045 3.816 3.960 -0.315 0.000 0.248 417 G C 1.205 176.125 174.900 0.033 0.000 1.161 417 G CA -0.347 44.819 45.100 0.110 0.000 0.796 417 G HN 0.440 nan 8.290 nan 0.000 0.539 418 R N -0.132 120.330 120.500 -0.064 0.000 2.377 418 R HA 0.099 4.249 4.340 -0.315 0.000 0.207 418 R C 1.971 177.734 176.300 -0.895 0.000 1.075 418 R CA 0.167 55.932 56.100 -0.559 0.000 1.035 418 R CB -0.173 29.895 30.300 -0.388 0.000 0.857 418 R HN 0.462 nan 8.270 nan 0.000 0.475 419 I N 0.784 120.975 120.570 -0.632 0.000 2.614 419 I HA -0.237 3.743 4.170 -0.315 0.000 0.258 419 I C 1.308 177.243 176.117 -0.304 0.000 1.189 419 I CA 1.243 62.303 61.300 -0.400 0.000 1.462 419 I CB 0.174 38.145 38.000 -0.049 0.000 1.092 419 I HN 0.191 nan 8.210 nan 0.000 0.442 420 Q N 0.635 120.204 119.800 -0.385 0.000 2.403 420 Q HA -0.116 4.035 4.340 -0.315 0.000 0.203 420 Q C 1.663 177.145 176.000 -0.863 0.000 0.932 420 Q CA 0.527 56.093 55.803 -0.396 0.000 0.945 420 Q CB -0.257 28.413 28.738 -0.114 0.000 1.045 420 Q HN 0.791 nan 8.270 nan 0.000 0.511 421 W N 1.300 121.789 121.300 -1.350 0.000 2.308 421 W HA -0.242 4.228 4.660 -0.316 0.000 0.301 421 W C 1.333 177.498 176.519 -0.590 0.000 1.220 421 W CA 1.640 58.075 57.345 -1.518 0.000 1.240 421 W CB -1.288 27.472 29.460 -1.167 0.000 1.142 421 W HN 0.184 nan 8.180 nan 0.000 0.521 422 S N 0.806 115.549 115.700 -1.596 0.000 2.561 422 S HA -0.011 4.270 4.470 -0.315 0.000 0.225 422 S C 1.222 175.499 174.600 -0.539 0.000 0.977 422 S CA 0.772 58.168 58.200 -1.341 0.000 0.926 422 S CB -0.319 61.938 63.200 -1.573 0.000 0.769 422 S HN 0.188 nan 8.310 nan 0.000 0.533 423 K N 0.876 121.072 120.400 -0.340 0.000 2.446 423 K HA 0.408 4.539 4.320 -0.315 0.000 0.203 423 K C -0.269 176.359 176.600 0.045 0.000 1.027 423 K CA -0.301 55.922 56.287 -0.108 0.000 1.166 423 K CB 0.094 32.570 32.500 -0.041 0.000 0.869 423 K HN 0.304 nan 8.250 nan 0.000 0.504 424 L N 1.818 123.111 121.223 0.116 0.000 2.462 424 L HA 0.067 4.217 4.340 -0.315 0.000 0.272 424 L C -0.183 176.671 176.870 -0.027 0.000 1.166 424 L CA 0.194 55.129 54.840 0.158 0.000 0.880 424 L CB 0.514 42.737 42.059 0.273 0.000 1.142 424 L HN 0.104 nan 8.230 nan 0.000 0.473 425 Q N 3.842 123.576 119.800 -0.111 0.000 2.294 425 Q HA 0.439 4.589 4.340 -0.315 0.000 0.257 425 Q C -1.447 174.221 176.000 -0.552 0.000 0.955 425 Q CA -0.210 55.379 55.803 -0.356 0.000 0.936 425 Q CB 1.132 29.621 28.738 -0.415 0.000 1.188 425 Q HN 0.520 nan 8.270 nan 0.000 0.420 426 V N 6.015 125.605 119.914 -0.540 0.000 2.370 426 V HA 0.426 4.357 4.120 -0.315 0.000 0.283 426 V C -0.799 174.953 176.094 -0.571 0.000 1.023 426 V CA -0.561 61.469 62.300 -0.450 0.000 0.857 426 V CB 0.553 32.233 31.823 -0.240 0.000 0.985 426 V HN 0.656 nan 8.190 nan 0.000 0.443 427 F N 2.713 122.535 119.950 -0.213 0.000 2.361 427 F HA 0.376 4.718 4.527 -0.308 0.000 0.364 427 F C 0.451 176.082 175.800 -0.282 0.000 1.120 427 F CA -1.191 56.680 58.000 -0.215 0.000 1.102 427 F CB 1.054 39.941 39.000 -0.188 0.000 1.183 427 F HN 0.439 nan 8.300 nan 0.000 0.476 428 D N 3.164 123.522 120.400 -0.069 0.000 2.336 428 D HA 0.359 4.810 4.640 -0.315 0.000 0.249 428 D C 0.163 176.280 176.300 -0.305 0.000 1.213 428 D CA 0.131 54.016 54.000 -0.191 0.000 0.870 428 D CB 1.158 41.889 40.800 -0.115 0.000 1.076 428 D HN 0.609 nan 8.370 nan 0.000 0.483 429 A N 4.674 127.138 122.820 -0.593 0.000 2.637 429 A HA 0.164 4.295 4.320 -0.315 0.000 0.293 429 A C 1.594 178.884 177.584 -0.490 0.000 1.216 429 A CA -0.406 51.041 52.037 -0.984 0.000 0.956 429 A CB 0.018 17.925 19.000 -1.821 0.000 1.174 429 A HN 0.569 nan 8.150 nan 0.000 0.525 430 R N 0.567 120.900 120.500 -0.278 0.000 2.285 430 R HA -0.089 4.062 4.340 -0.315 0.000 0.213 430 R C 0.723 176.972 176.300 -0.086 0.000 1.068 430 R CA 1.244 57.250 56.100 -0.156 0.000 1.004 430 R CB 0.050 30.304 30.300 -0.076 0.000 0.873 430 R HN 0.675 nan 8.270 nan 0.000 0.467 431 D N -0.796 119.586 120.400 -0.029 0.000 2.339 431 D HA -0.056 4.395 4.640 -0.315 0.000 0.217 431 D C 0.311 176.691 176.300 0.133 0.000 1.050 431 D CA -0.266 53.771 54.000 0.063 0.000 0.856 431 D CB -0.491 40.369 40.800 0.101 0.000 0.922 431 D HN -0.015 nan 8.370 nan 0.000 0.518 432 C N 1.402 120.778 119.300 0.126 0.000 2.644 432 C HA 0.440 4.711 4.460 -0.315 0.000 0.417 432 C C 1.869 177.024 174.990 0.274 0.000 1.304 432 C CA 0.812 59.991 59.018 0.268 0.000 2.035 432 C CB -0.037 27.912 27.740 0.348 0.000 2.673 432 C HN 0.570 nan 8.230 nan 0.000 0.602 433 T N 0.441 115.197 114.554 0.337 0.000 2.966 433 T HA 0.245 4.405 4.350 -0.315 0.000 0.254 433 T C 0.404 175.283 174.700 0.298 0.000 0.961 433 T CA 0.637 62.956 62.100 0.364 0.000 0.915 433 T CB -0.149 68.857 68.868 0.229 0.000 1.186 433 T HN 0.866 nan 8.240 nan 0.000 0.505 434 T N -1.507 113.199 114.554 0.254 0.000 2.907 434 T HA 0.815 4.976 4.350 -0.315 0.000 0.290 434 T C 1.472 176.261 174.700 0.148 0.000 1.066 434 T CA -0.206 61.997 62.100 0.170 0.000 1.012 434 T CB 1.542 70.516 68.868 0.177 0.000 1.184 434 T HN 0.118 nan 8.240 nan 0.000 0.522 435 A N -0.001 122.886 122.820 0.112 0.000 1.933 435 A HA -0.032 4.099 4.320 -0.315 0.000 0.218 435 A C 2.028 179.587 177.584 -0.042 0.000 1.175 435 A CA 1.765 53.846 52.037 0.074 0.000 0.628 435 A CB -1.458 17.653 19.000 0.184 0.000 0.814 435 A HN 1.018 nan 8.150 nan 0.000 0.444 436 H N -0.860 118.268 119.070 0.096 0.000 2.389 436 H HA 0.006 5.164 4.556 1.003 0.000 0.299 436 H C 2.353 177.668 175.328 -0.022 0.000 1.081 436 H CA 1.531 57.569 56.048 -0.017 0.000 1.345 436 H CB -0.163 29.698 29.762 0.166 0.000 1.393 436 H HN 0.482 nan 8.280 nan 0.000 0.520 437 G N -0.104 108.806 108.800 0.182 0.000 2.418 437 G HA2 -0.255 3.516 3.960 -0.315 0.000 0.217 437 G HA3 -0.255 3.516 3.960 -0.315 0.000 0.217 437 G C 1.603 176.651 174.900 0.246 0.000 1.158 437 G CA 0.884 46.102 45.100 0.198 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.545 438 M N -0.522 119.156 119.600 0.129 0.000 2.117 438 M HA 0.037 4.328 4.480 -0.315 0.000 0.262 438 M C 2.319 178.631 176.300 0.020 0.000 1.065 438 M CA 1.278 56.584 55.300 0.010 0.000 1.114 438 M CB -0.426 31.960 32.600 -0.357 0.000 1.361 438 M HN 0.300 nan 8.290 nan 0.000 0.408 439 F N 1.401 121.118 119.950 -0.388 0.000 2.095 439 F HA -0.306 4.163 4.527 -0.096 0.000 0.298 439 F C 2.137 177.822 175.800 -0.192 0.000 1.104 439 F CA 2.040 59.747 58.000 -0.489 0.000 1.232 439 F CB -0.280 38.013 39.000 -1.178 0.000 0.987 439 F HN 0.172 nan 8.300 nan 0.000 0.475 440 N N -0.436 118.108 118.700 -0.260 0.000 2.084 440 N HA -0.260 4.291 4.740 -0.315 0.000 0.190 440 N C 1.820 177.171 175.510 -0.265 0.000 1.030 440 N CA 2.036 54.902 53.050 -0.306 0.000 0.849 440 N CB -0.762 37.626 38.487 -0.165 0.000 1.012 440 N HN 0.499 nan 8.380 nan 0.000 0.423 441 Y N 0.316 120.562 120.300 -0.090 0.000 2.181 441 Y HA -0.064 4.293 4.550 -0.322 0.000 0.288 441 Y C 2.154 178.005 175.900 -0.083 0.000 1.146 441 Y CA 1.092 59.159 58.100 -0.056 0.000 1.164 441 Y CB -0.051 38.490 38.460 0.135 0.000 0.982 441 Y HN 0.123 nan 8.280 nan 0.000 0.515 442 I N -1.558 119.077 120.570 0.109 0.000 2.252 442 I HA -0.337 3.644 4.170 -0.315 0.000 0.245 442 I C 2.231 178.274 176.117 -0.124 0.000 1.102 442 I CA 0.807 62.110 61.300 0.004 0.000 1.385 442 I CB -0.479 37.513 38.000 -0.013 0.000 1.064 442 I HN 0.308 nan 8.210 nan 0.000 0.414 443 C N 0.826 119.931 119.300 -0.325 0.000 2.425 443 C HA -0.130 4.141 4.460 -0.315 0.000 0.277 443 C C 2.583 177.477 174.990 -0.161 0.000 1.280 443 C CA 0.784 59.618 59.018 -0.307 0.000 1.744 443 C CB -1.437 26.008 27.740 -0.492 0.000 1.989 443 C HN 0.550 nan 8.230 nan 0.000 0.491 444 N N -0.081 118.509 118.700 -0.183 0.000 2.188 444 N HA -0.123 4.427 4.740 -0.315 0.000 0.184 444 N C 1.419 176.846 175.510 -0.138 0.000 1.018 444 N CA 1.353 54.290 53.050 -0.188 0.000 0.858 444 N CB -0.751 37.552 38.487 -0.308 0.000 0.989 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.409 119.355 119.070 -0.208 0.000 2.270 445 H HA -0.013 4.354 4.556 -0.314 0.000 0.299 445 H C 1.871 177.244 175.328 0.075 0.000 1.077 445 H CA 1.829 57.843 56.048 -0.056 0.000 1.294 445 H CB -0.038 29.731 29.762 0.011 0.000 1.371 445 H HN -0.122 nan 8.280 nan 0.000 0.491 446 V N 1.124 121.205 119.914 0.278 0.000 2.278 446 V HA -0.323 3.607 4.120 -0.315 0.000 0.251 446 V C 2.515 178.687 176.094 0.129 0.000 1.062 446 V CA 2.423 64.831 62.300 0.179 0.000 1.038 446 V CB -0.624 31.222 31.823 0.038 0.000 0.646 446 V HN 0.451 nan 8.190 nan 0.000 0.447 447 K N -1.156 119.288 120.400 0.074 0.000 2.057 447 K HA -0.229 3.902 4.320 -0.315 0.000 0.206 447 K C 2.259 178.904 176.600 0.074 0.000 1.050 447 K CA 1.849 58.166 56.287 0.050 0.000 0.935 447 K CB -0.331 32.177 32.500 0.014 0.000 0.715 447 K HN 0.541 nan 8.250 nan 0.000 0.439 448 Y N 0.763 121.069 120.300 0.011 0.000 2.145 448 Y HA -0.209 4.150 4.550 -0.317 0.000 0.286 448 Y C 2.008 177.961 175.900 0.089 0.000 1.145 448 Y CA 1.839 59.973 58.100 0.056 0.000 1.148 448 Y CB -0.448 38.074 38.460 0.102 0.000 0.981 448 Y HN 0.150 nan 8.280 nan 0.000 0.507 449 A N -0.728 122.200 122.820 0.181 0.000 1.902 449 A HA -0.164 3.967 4.320 -0.315 0.000 0.217 449 A C 2.206 179.824 177.584 0.056 0.000 1.181 449 A CA 2.218 54.328 52.037 0.122 0.000 0.623 449 A CB -1.326 17.815 19.000 0.236 0.000 0.818 449 A HN 0.522 nan 8.150 nan 0.000 0.443 450 T N -0.089 114.507 114.554 0.070 0.000 2.708 450 T HA -0.136 4.025 4.350 -0.315 0.000 0.266 450 T C 1.097 175.796 174.700 -0.002 0.000 1.037 450 T CA 1.326 63.461 62.100 0.059 0.000 1.146 450 T CB -0.463 68.440 68.868 0.059 0.000 0.865 450 T HN 0.644 nan 8.240 nan 0.000 0.435 451 N N 1.291 119.956 118.700 -0.058 0.000 2.699 451 N HA -0.233 4.318 4.740 -0.315 0.000 0.256 451 N C -0.260 175.218 175.510 -0.055 0.000 0.993 451 N CA 0.718 53.710 53.050 -0.096 0.000 0.759 451 N CB -1.473 36.912 38.487 -0.170 0.000 0.906 451 N HN 0.591 nan 8.380 nan 0.000 0.541 452 K N -2.319 118.062 120.400 -0.031 0.000 3.088 452 K HA -0.236 3.895 4.320 -0.315 0.000 0.273 452 K C 1.029 177.611 176.600 -0.029 0.000 1.111 452 K CA 1.028 57.299 56.287 -0.027 0.000 0.803 452 K CB -1.744 30.737 32.500 -0.032 0.000 1.226 452 K HN 0.955 nan 8.250 nan 0.000 0.485 453 G N 0.578 109.368 108.800 -0.017 0.000 2.238 453 G HA2 -0.314 3.457 3.960 -0.315 0.000 0.217 453 G HA3 -0.314 3.457 3.960 -0.315 0.000 0.217 453 G C -0.118 174.770 174.900 -0.020 0.000 0.996 453 G CA 0.133 45.224 45.100 -0.015 0.000 0.632 453 G HN 0.461 nan 8.290 nan 0.000 0.503 454 N N 1.500 120.176 118.700 -0.041 0.000 3.229 454 N HA 0.435 4.986 4.740 -0.315 0.000 0.275 454 N C 0.743 176.226 175.510 -0.045 0.000 1.225 454 N CA -0.522 52.487 53.050 -0.069 0.000 1.119 454 N CB -0.197 38.244 38.487 -0.077 0.000 1.392 454 N HN 0.356 nan 8.380 nan 0.000 0.520 455 L N 1.812 123.043 121.223 0.013 0.000 2.543 455 L HA 0.048 4.199 4.340 -0.315 0.000 0.285 455 L C 0.572 177.570 176.870 0.214 0.000 1.236 455 L CA 0.565 55.488 54.840 0.139 0.000 0.871 455 L CB 0.131 42.373 42.059 0.306 0.000 1.121 455 L HN 0.359 nan 8.230 nan 0.000 0.501 456 R N 1.379 121.995 120.500 0.194 0.000 2.561 456 R HA 0.303 4.454 4.340 -0.315 0.000 0.297 456 R C -0.446 175.996 176.300 0.236 0.000 0.969 456 R CA -0.601 55.632 56.100 0.222 0.000 0.879 456 R CB 2.136 32.438 30.300 0.003 0.000 1.178 456 R HN 0.777 nan 8.270 nan 0.000 0.445 457 S N 1.532 117.365 115.700 0.223 0.000 2.562 457 S HA 0.600 4.881 4.470 -0.315 0.000 0.281 457 S C -0.000 174.626 174.600 0.044 0.000 1.333 457 S CA -0.359 57.868 58.200 0.045 0.000 1.052 457 S CB 1.363 64.553 63.200 -0.017 0.000 0.884 457 S HN 0.735 nan 8.310 nan 0.000 0.506 458 A N 2.529 125.327 122.820 -0.036 0.000 2.601 458 A HA 0.795 4.926 4.320 -0.315 0.000 0.291 458 A C -1.209 176.371 177.584 -0.007 0.000 1.075 458 A CA -0.834 51.125 52.037 -0.131 0.000 0.671 458 A CB 1.119 19.973 19.000 -0.244 0.000 1.277 458 A HN 1.271 nan 8.150 nan 0.000 0.417 459 I N 0.232 120.798 120.570 -0.006 0.000 2.722 459 I HA 0.654 4.635 4.170 -0.315 0.000 0.295 459 I C -1.160 175.051 176.117 0.157 0.000 1.161 459 I CA -0.122 61.302 61.300 0.206 0.000 1.032 459 I CB 2.438 40.511 38.000 0.122 0.000 1.244 459 I HN 0.618 nan 8.210 nan 0.000 0.421 460 T N 7.674 122.348 114.554 0.201 0.000 2.792 460 T HA 0.580 4.741 4.350 -0.315 0.000 0.280 460 T C -0.439 174.047 174.700 -0.357 0.000 0.990 460 T CA -0.256 61.810 62.100 -0.056 0.000 0.960 460 T CB 0.995 69.834 68.868 -0.048 0.000 0.939 460 T HN 0.292 nan 8.240 nan 0.000 0.439 461 I N 4.100 124.370 120.570 -0.500 0.000 2.354 461 I HA 0.408 4.388 4.170 -0.315 0.000 0.286 461 I C -0.502 175.253 176.117 -0.604 0.000 1.007 461 I CA -0.674 60.336 61.300 -0.484 0.000 1.167 461 I CB 0.746 38.440 38.000 -0.510 0.000 1.320 461 I HN 0.459 nan 8.210 nan 0.000 0.458 462 F N 6.627 126.473 119.950 -0.174 0.000 2.362 462 F HA 0.435 4.778 4.527 -0.305 0.000 0.311 462 F C -1.856 173.796 175.800 -0.245 0.000 1.161 462 F CA -2.298 55.524 58.000 -0.298 0.000 1.085 462 F CB -0.195 38.652 39.000 -0.254 0.000 1.311 462 F HN 0.223 nan 8.300 nan 0.000 0.524 463 P HA -0.021 nan 4.420 nan 0.000 0.265 463 P C -1.037 176.224 177.300 -0.065 0.000 1.187 463 P CA -0.071 62.856 63.100 -0.287 0.000 0.766 463 P CB 0.202 31.523 31.700 -0.632 0.000 0.820 464 Q N 2.889 122.627 119.800 -0.103 0.000 2.368 464 Q HA 0.199 4.349 4.340 -0.315 0.000 0.237 464 Q C 0.128 176.027 176.000 -0.170 0.000 0.987 464 Q CA -0.721 54.842 55.803 -0.400 0.000 0.896 464 Q CB 0.807 29.005 28.738 -0.900 0.000 1.241 464 Q HN 0.314 nan 8.270 nan 0.000 0.485 465 R N 0.437 120.833 120.500 -0.174 0.000 2.640 465 R HA -0.009 4.142 4.340 -0.315 0.000 0.270 465 R C 0.239 176.498 176.300 -0.068 0.000 1.024 465 R CA 1.146 57.215 56.100 -0.052 0.000 1.085 465 R CB 0.511 30.774 30.300 -0.060 0.000 0.963 465 R HN 0.981 nan 8.270 nan 0.000 0.426 466 T N -0.890 113.660 114.554 -0.007 0.000 3.478 466 T HA 0.015 4.176 4.350 -0.315 0.000 0.223 466 T C 0.821 175.510 174.700 -0.019 0.000 0.958 466 T CA 0.290 62.370 62.100 -0.034 0.000 1.324 466 T CB -0.098 68.736 68.868 -0.057 0.000 1.262 466 T HN 0.734 nan 8.240 nan 0.000 0.379 467 D N 0.522 120.927 120.400 0.009 0.000 2.433 467 D HA 0.324 4.774 4.640 -0.315 0.000 0.211 467 D C 1.593 177.937 176.300 0.073 0.000 1.114 467 D CA 0.612 54.632 54.000 0.034 0.000 0.837 467 D CB 0.003 40.821 40.800 0.030 0.000 0.984 467 D HN 0.844 nan 8.370 nan 0.000 0.505 468 G N 1.150 110.002 108.800 0.087 0.000 2.241 468 G HA2 -0.326 3.445 3.960 -0.315 0.000 0.244 468 G HA3 -0.326 3.445 3.960 -0.315 0.000 0.244 468 G C 0.979 175.935 174.900 0.094 0.000 0.998 468 G CA 0.307 45.452 45.100 0.074 0.000 0.621 468 G HN 0.415 nan 8.290 nan 0.000 0.519 469 K N -0.091 120.411 120.400 0.170 0.000 2.373 469 K HA 0.289 4.420 4.320 -0.315 0.000 0.202 469 K C 0.377 176.921 176.600 -0.093 0.000 1.025 469 K CA 0.134 56.464 56.287 0.071 0.000 1.115 469 K CB 0.298 32.830 32.500 0.052 0.000 0.858 469 K HN 0.529 nan 8.250 nan 0.000 0.525 470 H N -0.152 118.920 119.070 0.003 0.000 2.750 470 H HA 0.170 4.537 4.556 -0.316 0.000 0.239 470 H C -1.052 174.264 175.328 -0.019 0.000 1.210 470 H CA -0.860 55.173 56.048 -0.026 0.000 0.936 470 H CB 0.226 29.995 29.762 0.012 0.000 2.074 470 H HN 0.002 nan 8.280 nan 0.000 0.622 471 D N 0.419 120.865 120.400 0.077 0.000 2.382 471 D HA 0.063 4.513 4.640 -0.315 0.000 0.245 471 D C 0.040 176.361 176.300 0.035 0.000 1.120 471 D CA 0.238 54.307 54.000 0.114 0.000 0.890 471 D CB 0.730 41.576 40.800 0.077 0.000 1.201 471 D HN 0.076 nan 8.370 nan 0.000 0.433 472 F N 1.841 121.813 119.950 0.036 0.000 2.394 472 F HA 0.405 4.739 4.527 -0.322 0.000 0.340 472 F C 0.977 176.788 175.800 0.018 0.000 1.105 472 F CA -0.250 57.751 58.000 0.002 0.000 1.124 472 F CB 0.876 39.882 39.000 0.011 0.000 1.145 472 F HN -0.150 nan 8.300 nan 0.000 0.505 473 R N 1.724 122.306 120.500 0.137 0.000 2.626 473 R HA 0.498 4.649 4.340 -0.315 0.000 0.274 473 R C -1.804 174.607 176.300 0.185 0.000 1.031 473 R CA -0.923 55.269 56.100 0.154 0.000 0.898 473 R CB 2.003 32.387 30.300 0.140 0.000 1.222 473 R HN 0.361 nan 8.270 nan 0.000 0.455 474 V N 2.958 122.969 119.914 0.162 0.000 2.333 474 V HA 0.153 4.084 4.120 -0.315 0.000 0.274 474 V C 0.462 176.719 176.094 0.273 0.000 1.028 474 V CA -0.469 61.932 62.300 0.169 0.000 0.851 474 V CB 1.173 33.043 31.823 0.077 0.000 1.000 474 V HN 0.733 nan 8.190 nan 0.000 0.456 475 W N 2.564 123.917 121.300 0.087 0.000 2.374 475 W HA -0.046 4.440 4.660 -0.289 0.000 0.288 475 W C 1.133 177.787 176.519 0.226 0.000 1.218 475 W CA 0.040 57.527 57.345 0.237 0.000 1.245 475 W CB -0.654 29.061 29.460 0.426 0.000 1.126 475 W HN 0.545 nan 8.180 nan 0.000 0.545 476 N N -0.146 118.678 118.700 0.206 0.000 2.381 476 N HA -0.003 4.547 4.740 -0.315 0.000 0.241 476 N C 1.359 176.707 175.510 -0.270 0.000 1.279 476 N CA 0.958 53.759 53.050 -0.415 0.000 0.896 476 N CB 0.512 38.818 38.487 -0.301 0.000 1.118 476 N HN -0.093 nan 8.380 nan 0.000 0.438 477 S N 0.091 115.584 115.700 -0.345 0.000 2.406 477 S HA 0.019 4.300 4.470 -0.315 0.000 0.224 477 S C 0.298 174.781 174.600 -0.194 0.000 1.030 477 S CA 0.496 58.584 58.200 -0.187 0.000 0.958 477 S CB 0.106 63.238 63.200 -0.114 0.000 0.811 477 S HN 0.636 nan 8.310 nan 0.000 0.489 478 Q N -0.454 119.205 119.800 -0.235 0.000 2.389 478 Q HA 0.515 4.666 4.340 -0.315 0.000 0.277 478 Q C 0.225 176.056 176.000 -0.282 0.000 1.082 478 Q CA -0.485 55.171 55.803 -0.245 0.000 0.810 478 Q CB 2.160 30.790 28.738 -0.179 0.000 1.374 478 Q HN 0.139 nan 8.270 nan 0.000 0.422 479 L N 0.901 121.956 121.223 -0.280 0.000 2.042 479 L HA -0.058 4.093 4.340 -0.315 0.000 0.210 479 L C 0.559 177.253 176.870 -0.295 0.000 1.076 479 L CA 1.402 56.095 54.840 -0.245 0.000 0.749 479 L CB -0.105 41.812 42.059 -0.236 0.000 0.893 479 L HN 0.509 nan 8.230 nan 0.000 0.432 480 I N -0.041 120.260 120.570 -0.448 0.000 2.382 480 I HA 0.349 4.330 4.170 -0.315 0.000 0.286 480 I C -0.301 175.189 176.117 -1.045 0.000 1.002 480 I CA -0.262 60.620 61.300 -0.697 0.000 1.135 480 I CB 1.329 38.849 38.000 -0.800 0.000 1.288 480 I HN 0.082 nan 8.210 nan 0.000 0.448 481 R N 4.517 124.567 120.500 -0.749 0.000 2.680 481 R HA 0.466 4.617 4.340 -0.315 0.000 0.269 481 R C -1.663 174.410 176.300 -0.379 0.000 1.026 481 R CA -1.050 54.715 56.100 -0.558 0.000 0.889 481 R CB 2.453 32.609 30.300 -0.240 0.000 1.241 481 R HN 0.394 nan 8.270 nan 0.000 0.463 482 Y N 0.396 120.722 120.300 0.044 0.000 2.310 482 Y HA 0.436 4.796 4.550 -0.315 0.000 0.326 482 Y C 0.945 176.903 175.900 0.096 0.000 1.151 482 Y CA -0.693 57.484 58.100 0.129 0.000 1.195 482 Y CB 1.426 40.043 38.460 0.261 0.000 1.210 482 Y HN 0.634 nan 8.280 nan 0.000 0.483 483 A N 1.808 124.781 122.820 0.255 0.000 2.346 483 A HA 0.618 4.749 4.320 -0.315 0.000 0.252 483 A C 0.392 177.875 177.584 -0.168 0.000 1.089 483 A CA 0.273 52.314 52.037 0.007 0.000 0.797 483 A CB -0.126 18.902 19.000 0.047 0.000 1.047 483 A HN 0.884 nan 8.150 nan 0.000 0.494 484 G N -0.613 107.943 108.800 -0.407 0.000 2.687 484 G HA2 0.599 4.370 3.960 -0.315 0.000 0.301 484 G HA3 0.599 4.370 3.960 -0.315 0.000 0.301 484 G C -1.496 173.114 174.900 -0.483 0.000 1.416 484 G CA -0.321 44.580 45.100 -0.331 0.000 1.005 484 G HN 0.557 nan 8.290 nan 0.000 0.509 485 Y N 0.371 120.693 120.300 0.037 0.000 2.442 485 Y HA 0.482 4.841 4.550 -0.318 0.000 0.344 485 Y C 0.303 176.203 175.900 0.000 0.000 0.976 485 Y CA -1.186 56.930 58.100 0.027 0.000 1.040 485 Y CB 2.327 40.804 38.460 0.028 0.000 1.228 485 Y HN 0.283 nan 8.280 nan 0.000 0.451 486 K N 3.519 124.008 120.400 0.148 0.000 2.316 486 K HA 0.255 4.386 4.320 -0.315 0.000 0.289 486 K C -0.458 176.183 176.600 0.068 0.000 1.070 486 K CA -0.373 55.961 56.287 0.077 0.000 0.928 486 K CB 0.738 33.266 32.500 0.046 0.000 1.039 486 K HN 0.680 nan 8.250 nan 0.000 0.480 487 Q N 2.591 122.419 119.800 0.046 0.000 2.249 487 Q HA 0.104 4.255 4.340 -0.315 0.000 0.226 487 Q C -1.647 174.359 176.000 0.009 0.000 0.983 487 Q CA -1.976 53.839 55.803 0.021 0.000 0.930 487 Q CB 0.481 29.226 28.738 0.011 0.000 1.193 487 Q HN 0.292 nan 8.270 nan 0.000 0.508 488 P HA -0.194 nan 4.420 nan 0.000 0.216 488 P C 0.615 177.914 177.300 -0.002 0.000 1.150 488 P CA 1.231 64.329 63.100 -0.004 0.000 0.837 488 P CB 0.147 31.841 31.700 -0.011 0.000 0.786 489 D N -1.099 119.300 120.400 -0.003 0.000 2.357 489 D HA -0.134 4.317 4.640 -0.315 0.000 0.216 489 D C 1.618 177.919 176.300 0.001 0.000 0.973 489 D CA 1.683 55.682 54.000 -0.002 0.000 0.912 489 D CB -0.815 39.984 40.800 -0.002 0.000 0.900 489 D HN 0.212 nan 8.370 nan 0.000 0.501 490 G N -0.643 108.160 108.800 0.004 0.000 2.253 490 G HA2 -0.312 3.459 3.960 -0.315 0.000 0.251 490 G HA3 -0.312 3.459 3.960 -0.315 0.000 0.251 490 G C 0.541 175.445 174.900 0.008 0.000 0.998 490 G CA 0.917 46.021 45.100 0.006 0.000 0.621 490 G HN 0.759 nan 8.290 nan 0.000 0.524 491 S N -0.396 115.308 115.700 0.006 0.000 2.634 491 S HA 0.669 4.949 4.470 -0.315 0.000 0.261 491 S C 0.072 174.677 174.600 0.008 0.000 1.271 491 S CA 0.718 58.921 58.200 0.004 0.000 0.985 491 S CB 1.705 64.906 63.200 0.001 0.000 0.968 491 S HN 0.651 nan 8.310 nan 0.000 0.568 492 T N 1.420 115.972 114.554 -0.002 0.000 2.807 492 T HA 0.525 4.686 4.350 -0.315 0.000 0.279 492 T C -0.901 173.791 174.700 -0.012 0.000 0.993 492 T CA -0.497 61.603 62.100 -0.001 0.000 0.970 492 T CB 1.065 69.918 68.868 -0.025 0.000 0.950 492 T HN 0.579 nan 8.240 nan 0.000 0.441 493 L N 3.674 124.925 121.223 0.046 0.000 2.295 493 L HA 0.753 4.904 4.340 -0.315 0.000 0.285 493 L C 0.646 177.550 176.870 0.058 0.000 1.035 493 L CA 1.077 55.955 54.840 0.063 0.000 0.806 493 L CB 0.093 42.235 42.059 0.139 0.000 1.214 493 L HN 0.964 nan 8.230 nan 0.000 0.426 494 G N 3.845 112.588 108.800 -0.096 0.000 2.527 494 G HA2 -0.221 3.550 3.960 -0.315 0.000 0.227 494 G HA3 -0.221 3.550 3.960 -0.315 0.000 0.227 494 G C -0.789 173.823 174.900 -0.479 0.000 1.291 494 G CA -0.053 44.938 45.100 -0.181 0.000 0.904 494 G HN 0.828 nan 8.290 nan 0.000 0.577 495 D N 1.541 121.806 120.400 -0.225 0.000 2.339 495 D HA 0.499 4.950 4.640 -0.315 0.000 0.241 495 D C -0.892 175.356 176.300 -0.087 0.000 1.183 495 D CA -1.812 52.088 54.000 -0.167 0.000 0.859 495 D CB 1.303 42.298 40.800 0.326 0.000 1.067 495 D HN -0.013 nan 8.370 nan 0.000 0.484 496 P HA -0.123 nan 4.420 nan 0.000 0.218 496 P C 0.984 178.292 177.300 0.015 0.000 1.148 496 P CA 1.137 64.209 63.100 -0.047 0.000 0.822 496 P CB 0.241 31.914 31.700 -0.045 0.000 0.784 497 A N -0.344 122.512 122.820 0.060 0.000 2.024 497 A HA -0.174 3.956 4.320 -0.315 0.000 0.220 497 A C 1.703 179.343 177.584 0.093 0.000 1.164 497 A CA 1.592 53.686 52.037 0.094 0.000 0.643 497 A CB -0.973 18.112 19.000 0.143 0.000 0.806 497 A HN 0.187 nan 8.150 nan 0.000 0.451 498 N N -0.416 118.332 118.700 0.081 0.000 2.238 498 N HA 0.138 4.689 4.740 -0.315 0.000 0.222 498 N C 1.161 176.694 175.510 0.037 0.000 1.133 498 N CA 0.295 53.396 53.050 0.085 0.000 0.854 498 N CB 0.580 39.125 38.487 0.097 0.000 1.041 498 N HN 0.226 nan 8.380 nan 0.000 0.510 499 V N 1.286 121.198 119.914 -0.003 0.000 2.255 499 V HA -0.302 3.629 4.120 -0.315 0.000 0.247 499 V C 2.676 178.739 176.094 -0.051 0.000 1.051 499 V CA 1.913 64.188 62.300 -0.041 0.000 1.018 499 V CB -0.492 31.319 31.823 -0.021 0.000 0.641 499 V HN 0.368 nan 8.190 nan 0.000 0.445 500 Q N -0.793 118.976 119.800 -0.053 0.000 2.061 500 Q HA -0.279 3.872 4.340 -0.315 0.000 0.204 500 Q C 2.162 177.997 176.000 -0.274 0.000 0.984 500 Q CA 2.482 58.193 55.803 -0.155 0.000 0.846 500 Q CB -0.306 28.340 28.738 -0.155 0.000 0.902 500 Q HN 0.606 nan 8.270 nan 0.000 0.421 501 F N 0.944 120.678 119.950 -0.360 0.000 2.102 501 F HA -0.186 4.148 4.527 -0.322 0.000 0.298 501 F C 2.167 177.852 175.800 -0.190 0.000 1.105 501 F CA 2.034 59.817 58.000 -0.363 0.000 1.239 501 F CB -0.619 38.287 39.000 -0.156 0.000 0.991 501 F HN 0.046 nan 8.300 nan 0.000 0.474 502 T N -0.027 114.480 114.554 -0.078 0.000 2.759 502 T HA -0.197 3.964 4.350 -0.315 0.000 0.269 502 T C 1.596 176.257 174.700 -0.065 0.000 1.042 502 T CA 1.726 63.768 62.100 -0.096 0.000 1.140 502 T CB -0.259 68.539 68.868 -0.117 0.000 0.864 502 T HN 0.174 nan 8.240 nan 0.000 0.455 503 E N 0.643 120.783 120.200 -0.099 0.000 2.208 503 E HA 0.123 4.284 4.350 -0.315 0.000 0.193 503 E C 2.057 178.589 176.600 -0.114 0.000 0.988 503 E CA 0.351 56.716 56.400 -0.059 0.000 0.828 503 E CB -0.375 29.287 29.700 -0.064 0.000 0.763 503 E HN 0.521 nan 8.360 nan 0.000 0.478 504 I N -0.249 120.180 120.570 -0.235 0.000 2.439 504 I HA -0.252 3.729 4.170 -0.315 0.000 0.251 504 I C 1.783 177.788 176.117 -0.187 0.000 1.139 504 I CA 0.466 61.644 61.300 -0.203 0.000 1.438 504 I CB -0.162 37.684 38.000 -0.256 0.000 1.085 504 I HN 0.159 nan 8.210 nan 0.000 0.427 505 C N 0.791 119.916 119.300 -0.292 0.000 2.466 505 C HA -0.068 4.203 4.460 -0.315 0.000 0.278 505 C C 2.725 177.753 174.990 0.064 0.000 1.288 505 C CA 0.373 59.278 59.018 -0.188 0.000 1.722 505 C CB -0.644 26.911 27.740 -0.308 0.000 2.017 505 C HN 0.412 nan 8.230 nan 0.000 0.488 506 I N 0.728 121.376 120.570 0.130 0.000 2.179 506 I HA -0.277 3.704 4.170 -0.315 0.000 0.242 506 I C 2.799 178.936 176.117 0.034 0.000 1.088 506 I CA 1.649 63.031 61.300 0.136 0.000 1.357 506 I CB -0.769 37.306 38.000 0.124 0.000 1.051 506 I HN 0.464 nan 8.210 nan 0.000 0.409 507 Q N 0.577 120.369 119.800 -0.013 0.000 2.308 507 Q HA -0.255 3.896 4.340 -0.315 0.000 0.209 507 Q C 1.937 177.905 176.000 -0.053 0.000 0.985 507 Q CA 1.354 57.125 55.803 -0.053 0.000 0.881 507 Q CB 0.144 28.830 28.738 -0.087 0.000 0.917 507 Q HN 0.493 nan 8.270 nan 0.000 0.443 508 Q N -1.751 118.033 119.800 -0.027 0.000 2.402 508 Q HA 0.121 4.271 4.340 -0.315 0.000 0.206 508 Q C 1.200 177.193 176.000 -0.013 0.000 0.919 508 Q CA 1.113 56.904 55.803 -0.020 0.000 0.923 508 Q CB 1.388 30.105 28.738 -0.034 0.000 1.048 508 Q HN 0.571 nan 8.270 nan 0.000 0.515 509 G N -0.763 108.049 108.800 0.020 0.000 2.551 509 G HA2 -0.189 3.582 3.960 -0.315 0.000 0.186 509 G HA3 -0.189 3.582 3.960 -0.315 0.000 0.186 509 G C -0.434 174.513 174.900 0.078 0.000 1.002 509 G CA -0.348 44.764 45.100 0.020 0.000 0.723 509 G HN 0.210 nan 8.290 nan 0.000 0.481 510 W N 3.649 124.904 121.300 -0.075 0.000 2.391 510 W HA 0.448 4.913 4.660 -0.325 0.000 0.339 510 W C 0.410 176.919 176.519 -0.017 0.000 1.252 510 W CA 0.292 57.609 57.345 -0.048 0.000 1.304 510 W CB 0.495 29.932 29.460 -0.039 0.000 1.179 510 W HN 0.052 nan 8.180 nan 0.000 0.567 511 K N 6.412 126.468 120.400 -0.574 0.000 2.231 511 K HA 0.447 4.577 4.320 -0.315 0.000 0.255 511 K C 0.085 176.016 176.600 -1.115 0.000 1.108 511 K CA -0.449 55.479 56.287 -0.599 0.000 0.997 511 K CB 0.095 32.396 32.500 -0.332 0.000 1.549 511 K HN 0.479 nan 8.250 nan 0.000 0.419 512 A N 3.601 125.707 122.820 -1.191 0.000 2.524 512 A HA 0.136 4.266 4.320 -0.315 0.000 0.250 512 A C -1.580 175.641 177.584 -0.605 0.000 1.078 512 A CA -0.937 50.342 52.037 -1.263 0.000 0.761 512 A CB 0.058 18.797 19.000 -0.434 0.000 1.012 512 A HN 0.452 nan 8.150 nan 0.000 0.500 513 P HA -0.028 nan 4.420 nan 0.000 0.229 513 P C 0.033 177.209 177.300 -0.207 0.000 1.160 513 P CA 0.202 63.185 63.100 -0.194 0.000 0.777 513 P CB 0.104 31.786 31.700 -0.029 0.000 0.814 514 R N -1.232 119.074 120.500 -0.322 0.000 3.261 514 R HA -0.101 4.050 4.340 -0.315 0.000 0.257 514 R C 0.519 176.711 176.300 -0.179 0.000 1.014 514 R CA 0.469 56.206 56.100 -0.605 0.000 0.681 514 R CB -2.368 27.574 30.300 -0.596 0.000 1.155 514 R HN 0.333 nan 8.270 nan 0.000 0.424 515 G N -0.695 108.153 108.800 0.079 0.000 2.667 515 G HA2 0.417 4.188 3.960 -0.315 0.000 0.310 515 G HA3 0.417 4.188 3.960 -0.315 0.000 0.310 515 G C 0.386 175.402 174.900 0.194 0.000 1.259 515 G CA -0.571 44.608 45.100 0.132 0.000 1.019 515 G HN 0.228 nan 8.290 nan 0.000 0.496 516 R N -1.326 119.245 120.500 0.118 0.000 2.200 516 R HA 0.162 4.313 4.340 -0.315 0.000 0.208 516 R C -0.170 175.916 176.300 -0.358 0.000 1.033 516 R CA 0.636 56.687 56.100 -0.082 0.000 1.000 516 R CB -0.052 30.172 30.300 -0.127 0.000 0.906 516 R HN 0.355 nan 8.270 nan 0.000 0.462 517 F N 1.217 121.194 119.950 0.045 0.000 2.564 517 F HA 0.278 4.614 4.527 -0.318 0.000 0.329 517 F C -1.123 174.733 175.800 0.094 0.000 1.458 517 F CA -1.125 56.702 58.000 -0.289 0.000 1.117 517 F CB 0.949 39.537 39.000 -0.687 0.000 1.383 517 F HN -0.230 nan 8.300 nan 0.000 0.571 518 D N 1.719 122.399 120.400 0.467 0.000 2.339 518 D HA 0.169 4.620 4.640 -0.315 0.000 0.241 518 D C 0.214 176.857 176.300 0.571 0.000 1.183 518 D CA 0.011 54.336 54.000 0.542 0.000 0.859 518 D CB 2.112 43.305 40.800 0.655 0.000 1.067 518 D HN -0.021 nan 8.370 nan 0.000 0.484 519 V N 3.997 124.196 119.914 0.475 0.000 2.458 519 V HA -0.067 3.864 4.120 -0.315 0.000 0.287 519 V C 1.068 177.220 176.094 0.096 0.000 1.009 519 V CA -0.074 62.363 62.300 0.228 0.000 1.091 519 V CB -0.176 31.732 31.823 0.141 0.000 0.960 519 V HN 0.357 nan 8.190 nan 0.000 0.476 520 L N 8.884 130.060 121.223 -0.079 0.000 2.467 520 L HA 0.261 4.411 4.340 -0.315 0.000 0.270 520 L C -1.634 175.053 176.870 -0.306 0.000 1.205 520 L CA -1.142 53.497 54.840 -0.335 0.000 0.828 520 L CB 0.540 42.502 42.059 -0.161 0.000 1.101 520 L HN 0.474 nan 8.230 nan 0.000 0.479 521 P HA 0.234 nan 4.420 nan 0.000 0.279 521 P C -1.012 176.242 177.300 -0.077 0.000 1.252 521 P CA -0.590 62.339 63.100 -0.285 0.000 0.811 521 P CB 1.073 32.475 31.700 -0.495 0.000 1.035 522 L N 1.434 122.689 121.223 0.053 0.000 2.371 522 L HA 0.330 4.481 4.340 -0.315 0.000 0.272 522 L C 0.724 177.679 176.870 0.142 0.000 1.124 522 L CA -0.460 54.468 54.840 0.147 0.000 0.816 522 L CB 0.225 42.412 42.059 0.214 0.000 1.129 522 L HN 0.247 nan 8.230 nan 0.000 0.448 523 L N 4.945 126.280 121.223 0.188 0.000 2.384 523 L HA 0.440 4.591 4.340 -0.315 0.000 0.261 523 L C -0.812 176.054 176.870 -0.007 0.000 1.024 523 L CA -0.313 54.544 54.840 0.028 0.000 0.899 523 L CB 0.813 42.914 42.059 0.071 0.000 1.243 523 L HN 0.491 nan 8.230 nan 0.000 0.449 524 L N 3.546 124.767 121.223 -0.005 0.000 2.289 524 L HA 0.462 4.613 4.340 -0.315 0.000 0.285 524 L C -0.099 176.668 176.870 -0.171 0.000 1.049 524 L CA -0.302 54.519 54.840 -0.032 0.000 0.804 524 L CB 1.608 43.680 42.059 0.023 0.000 1.195 524 L HN 0.537 nan 8.230 nan 0.000 0.428 525 Q N 2.892 122.590 119.800 -0.171 0.000 2.341 525 Q HA 0.681 4.831 4.340 -0.315 0.000 0.268 525 Q C -1.358 174.467 176.000 -0.292 0.000 1.013 525 Q CA -0.598 55.054 55.803 -0.250 0.000 0.798 525 Q CB 1.989 30.639 28.738 -0.147 0.000 1.253 525 Q HN 0.785 nan 8.270 nan 0.000 0.457 526 A N 4.109 126.693 122.820 -0.394 0.000 2.342 526 A HA 0.368 4.499 4.320 -0.315 0.000 0.323 526 A C 0.144 177.209 177.584 -0.864 0.000 1.125 526 A CA -0.412 51.166 52.037 -0.765 0.000 0.785 526 A CB 0.701 19.499 19.000 -0.336 0.000 1.221 526 A HN 1.143 nan 8.150 nan 0.000 0.463 527 N N 0.871 118.634 118.700 -1.561 0.000 2.696 527 N HA -0.262 4.288 4.740 -0.315 0.000 0.249 527 N C 0.989 176.301 175.510 -0.330 0.000 1.090 527 N CA 1.260 53.923 53.050 -0.646 0.000 0.716 527 N CB -0.566 37.781 38.487 -0.233 0.000 1.020 527 N HN 2.181 nan 8.380 nan 0.000 0.548 528 G N -1.519 107.071 108.800 -0.348 0.000 2.162 528 G HA2 -0.310 3.461 3.960 -0.315 0.000 0.260 528 G HA3 -0.310 3.461 3.960 -0.315 0.000 0.260 528 G C 0.168 174.970 174.900 -0.164 0.000 0.976 528 G CA 0.467 45.435 45.100 -0.219 0.000 0.655 528 G HN 0.562 nan 8.290 nan 0.000 0.533 529 N N 0.854 119.430 118.700 -0.207 0.000 2.327 529 N HA 0.329 4.879 4.740 -0.315 0.000 0.257 529 N C -0.117 175.291 175.510 -0.169 0.000 1.281 529 N CA -0.272 52.696 53.050 -0.136 0.000 0.942 529 N CB 0.266 38.671 38.487 -0.137 0.000 1.199 529 N HN 0.152 nan 8.380 nan 0.000 0.532 530 D N 1.169 121.499 120.400 -0.118 0.000 2.414 530 D HA 0.160 4.610 4.640 -0.315 0.000 0.242 530 D C -1.803 174.233 176.300 -0.439 0.000 1.129 530 D CA -0.674 53.177 54.000 -0.248 0.000 0.885 530 D CB 0.105 40.860 40.800 -0.076 0.000 1.198 530 D HN 0.273 nan 8.370 nan 0.000 0.437 531 P HA 0.088 nan 4.420 nan 0.000 0.271 531 P C -0.632 176.398 177.300 -0.451 0.000 1.233 531 P CA -0.127 62.526 63.100 -0.745 0.000 0.789 531 P CB 1.095 31.902 31.700 -1.488 0.000 0.951 532 E N 0.280 120.289 120.200 -0.319 0.000 2.317 532 E HA 0.452 4.613 4.350 -0.315 0.000 0.270 532 E C -0.581 175.773 176.600 -0.410 0.000 0.885 532 E CA -0.979 55.216 56.400 -0.342 0.000 0.760 532 E CB 1.792 31.292 29.700 -0.334 0.000 1.227 532 E HN 0.350 nan 8.360 nan 0.000 0.434 533 L N 2.188 123.089 121.223 -0.538 0.000 2.399 533 L HA 0.518 4.669 4.340 -0.315 0.000 0.266 533 L C -0.856 175.485 176.870 -0.883 0.000 1.114 533 L CA -0.184 54.383 54.840 -0.454 0.000 0.804 533 L CB 0.369 42.265 42.059 -0.273 0.000 1.146 533 L HN 0.473 nan 8.230 nan 0.000 0.451 534 F N 0.270 120.053 119.950 -0.278 0.000 2.635 534 F HA 0.266 3.867 4.527 -1.543 0.000 0.314 534 F C -0.368 175.274 175.800 -0.263 0.000 1.119 534 F CA -0.776 56.931 58.000 -0.487 0.000 1.000 534 F CB 1.855 40.325 39.000 -0.884 0.000 1.278 534 F HN 0.251 nan 8.300 nan 0.000 0.446 535 Q N 3.043 122.823 119.800 -0.034 0.000 2.303 535 Q HA 0.547 4.698 4.340 -0.315 0.000 0.257 535 Q C -0.709 175.457 176.000 0.276 0.000 0.941 535 Q CA -0.250 55.623 55.803 0.116 0.000 0.931 535 Q CB 1.015 29.835 28.738 0.136 0.000 1.215 535 Q HN 0.580 nan 8.270 nan 0.000 0.437 536 I N 6.767 127.523 120.570 0.310 0.000 2.683 536 I HA 0.052 4.033 4.170 -0.315 0.000 0.286 536 I C -1.804 174.459 176.117 0.243 0.000 1.175 536 I CA -1.582 59.916 61.300 0.331 0.000 1.429 536 I CB 0.491 38.576 38.000 0.141 0.000 1.371 536 I HN 0.544 nan 8.210 nan 0.000 0.569 537 P HA -0.035 nan 4.420 nan 0.000 0.256 537 P C -1.966 175.405 177.300 0.118 0.000 1.173 537 P CA -0.598 62.604 63.100 0.169 0.000 0.768 537 P CB 0.095 31.872 31.700 0.127 0.000 0.758 538 P HA -0.251 nan 4.420 nan 0.000 0.217 538 P C 1.331 178.677 177.300 0.076 0.000 1.151 538 P CA 1.501 64.662 63.100 0.101 0.000 0.849 538 P CB -0.221 31.541 31.700 0.103 0.000 0.787 539 E N -0.381 119.859 120.200 0.067 0.000 2.478 539 E HA -0.100 4.061 4.350 -0.315 0.000 0.198 539 E C 1.523 178.146 176.600 0.040 0.000 1.046 539 E CA 0.819 57.248 56.400 0.049 0.000 0.870 539 E CB -0.838 28.888 29.700 0.043 0.000 0.818 539 E HN 0.333 nan 8.360 nan 0.000 0.527 540 L N 0.758 122.007 121.223 0.043 0.000 2.554 540 L HA 0.160 4.310 4.340 -0.315 0.000 0.225 540 L C 0.525 177.414 176.870 0.032 0.000 1.104 540 L CA -0.056 54.802 54.840 0.030 0.000 0.866 540 L CB 0.790 42.859 42.059 0.016 0.000 1.047 540 L HN -0.104 nan 8.230 nan 0.000 0.468 541 V N 2.502 122.440 119.914 0.040 0.000 2.322 541 V HA 0.102 4.033 4.120 -0.315 0.000 0.258 541 V C 0.083 176.208 176.094 0.052 0.000 1.074 541 V CA -0.479 61.843 62.300 0.037 0.000 0.909 541 V CB 1.043 32.885 31.823 0.031 0.000 1.090 541 V HN 0.064 nan 8.190 nan 0.000 0.486 542 L N 6.112 127.368 121.223 0.055 0.000 2.361 542 L HA 0.410 4.561 4.340 -0.315 0.000 0.278 542 L C 0.175 177.077 176.870 0.055 0.000 1.113 542 L CA 0.699 55.563 54.840 0.040 0.000 0.849 542 L CB 0.176 42.253 42.059 0.030 0.000 1.155 542 L HN 0.642 nan 8.230 nan 0.000 0.452 543 E N 3.409 123.623 120.200 0.024 0.000 2.263 543 E HA 0.635 4.796 4.350 -0.315 0.000 0.264 543 E C -1.395 175.153 176.600 -0.087 0.000 0.923 543 E CA -1.066 55.350 56.400 0.025 0.000 0.802 543 E CB 2.497 32.245 29.700 0.080 0.000 1.228 543 E HN 0.400 nan 8.360 nan 0.000 0.417 544 V N 3.183 123.021 119.914 -0.128 0.000 2.443 544 V HA 0.305 4.236 4.120 -0.315 0.000 0.293 544 V C -2.341 173.715 176.094 -0.064 0.000 1.021 544 V CA -1.857 60.314 62.300 -0.214 0.000 0.848 544 V CB 1.615 33.068 31.823 -0.617 0.000 0.998 544 V HN 0.551 nan 8.190 nan 0.000 0.424 545 P HA 0.275 nan 4.420 nan 0.000 0.276 545 P C -0.863 176.475 177.300 0.064 0.000 1.235 545 P CA -0.154 62.940 63.100 -0.010 0.000 0.772 545 P CB 1.129 32.819 31.700 -0.016 0.000 0.871 546 I N 5.009 125.662 120.570 0.137 0.000 2.315 546 I HA 0.308 4.289 4.170 -0.315 0.000 0.291 546 I C 1.187 177.509 176.117 0.342 0.000 1.006 546 I CA -0.321 61.136 61.300 0.263 0.000 1.265 546 I CB 0.309 38.552 38.000 0.406 0.000 1.387 546 I HN 0.431 nan 8.210 nan 0.000 0.475 547 R N 5.247 125.930 120.500 0.305 0.000 2.888 547 R HA 0.519 4.669 4.340 -0.315 0.000 0.266 547 R C -1.087 175.309 176.300 0.161 0.000 1.020 547 R CA -0.692 55.601 56.100 0.322 0.000 0.963 547 R CB 2.006 32.445 30.300 0.232 0.000 1.197 547 R HN 0.547 nan 8.270 nan 0.000 0.481 548 H N 2.045 121.025 119.070 -0.150 0.000 2.472 548 H HA 0.313 4.680 4.556 -0.315 0.000 0.338 548 H C -1.737 173.255 175.328 -0.561 0.000 1.133 548 H CA -2.134 53.596 56.048 -0.530 0.000 1.216 548 H CB 2.358 31.605 29.762 -0.858 0.000 1.497 548 H HN 0.361 nan 8.280 nan 0.000 0.500 549 P HA -0.012 nan 4.420 nan 0.000 0.234 549 P C 0.298 177.388 177.300 -0.349 0.000 1.167 549 P CA 0.988 63.487 63.100 -1.001 0.000 0.763 549 P CB 0.780 31.650 31.700 -1.384 0.000 0.835 550 K N -1.515 118.837 120.400 -0.080 0.000 2.567 550 K HA 0.201 4.332 4.320 -0.315 0.000 0.199 550 K C 0.632 177.267 176.600 0.059 0.000 1.412 550 K CA 0.019 56.265 56.287 -0.068 0.000 1.020 550 K CB 0.364 32.788 32.500 -0.128 0.000 1.487 550 K HN 0.076 nan 8.250 nan 0.000 0.531 551 F N 3.439 123.134 119.950 -0.426 0.000 2.423 551 F HA 0.105 4.443 4.527 -0.315 0.000 0.356 551 F C 0.723 176.174 175.800 -0.582 0.000 1.170 551 F CA -0.815 56.770 58.000 -0.691 0.000 1.163 551 F CB 0.516 38.718 39.000 -1.330 0.000 1.318 551 F HN 0.003 nan 8.300 nan 0.000 0.569 552 D N 3.274 123.623 120.400 -0.086 0.000 2.221 552 D HA -0.190 4.261 4.640 -0.315 0.000 0.204 552 D C 2.018 178.344 176.300 0.042 0.000 0.982 552 D CA 1.117 55.121 54.000 0.007 0.000 0.857 552 D CB -0.046 40.804 40.800 0.082 0.000 0.934 552 D HN 0.718 nan 8.370 nan 0.000 0.475 553 W N 0.082 121.482 121.300 0.168 0.000 2.595 553 W HA -0.034 4.437 4.660 -0.316 0.000 0.257 553 W C 1.615 178.222 176.519 0.147 0.000 1.267 553 W CA -0.380 57.034 57.345 0.115 0.000 1.300 553 W CB -1.243 28.248 29.460 0.052 0.000 1.120 553 W HN -0.179 nan 8.180 nan 0.000 0.618 554 F N 3.796 123.478 119.950 -0.447 0.000 2.095 554 F HA -0.266 4.072 4.527 -0.316 0.000 0.298 554 F C 2.737 178.547 175.800 0.018 0.000 1.104 554 F CA 3.276 61.100 58.000 -0.292 0.000 1.232 554 F CB -0.336 38.418 39.000 -0.410 0.000 0.987 554 F HN -0.115 nan 8.300 nan 0.000 0.475 555 K N -0.513 119.975 120.400 0.147 0.000 2.211 555 K HA -0.210 3.920 4.320 -0.315 0.000 0.204 555 K C 1.358 177.991 176.600 0.056 0.000 1.047 555 K CA 1.916 58.269 56.287 0.109 0.000 0.935 555 K CB -0.696 31.871 32.500 0.111 0.000 0.728 555 K HN 0.225 nan 8.250 nan 0.000 0.452 556 D N 1.349 121.801 120.400 0.086 0.000 2.310 556 D HA -0.076 4.375 4.640 -0.315 0.000 0.212 556 D C 1.858 178.183 176.300 0.041 0.000 0.965 556 D CA 0.758 54.808 54.000 0.084 0.000 0.879 556 D CB -0.039 40.844 40.800 0.139 0.000 0.921 556 D HN 0.296 nan 8.370 nan 0.000 0.510 557 L N 0.065 121.271 121.223 -0.028 0.000 2.362 557 L HA -0.014 4.137 4.340 -0.315 0.000 0.219 557 L C 1.548 178.402 176.870 -0.027 0.000 1.134 557 L CA 0.692 55.484 54.840 -0.080 0.000 0.807 557 L CB -0.483 41.394 42.059 -0.303 0.000 0.927 557 L HN 0.094 nan 8.230 nan 0.000 0.447 558 G N 0.742 109.532 108.800 -0.016 0.000 2.221 558 G HA2 -0.275 3.496 3.960 -0.315 0.000 0.265 558 G HA3 -0.275 3.496 3.960 -0.315 0.000 0.265 558 G C 0.022 174.915 174.900 -0.010 0.000 1.041 558 G CA -0.082 45.028 45.100 0.017 0.000 0.807 558 G HN 0.244 nan 8.290 nan 0.000 0.502 559 L N -0.357 120.821 121.223 -0.075 0.000 2.325 559 L HA 0.773 4.924 4.340 -0.315 0.000 0.279 559 L C 0.618 177.390 176.870 -0.163 0.000 1.054 559 L CA -0.618 54.143 54.840 -0.132 0.000 0.804 559 L CB 1.600 43.553 42.059 -0.177 0.000 1.200 559 L HN 0.473 nan 8.230 nan 0.000 0.436 560 K N 1.689 121.874 120.400 -0.358 0.000 2.556 560 K HA 0.501 4.632 4.320 -0.315 0.000 0.274 560 K C -2.039 174.639 176.600 0.129 0.000 0.966 560 K CA -1.016 55.180 56.287 -0.151 0.000 0.865 560 K CB 2.523 34.826 32.500 -0.328 0.000 1.444 560 K HN 0.596 nan 8.250 nan 0.000 0.433 561 W N 2.433 123.768 121.300 0.058 0.000 3.062 561 W HA 0.370 4.845 4.660 -0.309 0.000 0.336 561 W C -1.268 175.341 176.519 0.151 0.000 1.224 561 W CA -0.885 56.545 57.345 0.140 0.000 1.159 561 W CB 1.794 31.204 29.460 -0.084 0.000 1.454 561 W HN 0.708 nan 8.180 nan 0.000 0.569 562 Y N 0.247 120.434 120.300 -0.188 0.000 2.307 562 Y HA 0.565 4.930 4.550 -0.309 0.000 0.324 562 Y C 0.955 177.064 175.900 0.348 0.000 1.238 562 Y CA -0.182 57.904 58.100 -0.023 0.000 1.280 562 Y CB 0.366 38.677 38.460 -0.249 0.000 1.248 562 Y HN 0.438 nan 8.280 nan 0.000 0.508 563 G N 1.593 110.644 108.800 0.419 0.000 2.623 563 G HA2 0.020 3.790 3.960 -0.315 0.000 0.214 563 G HA3 0.020 3.790 3.960 -0.315 0.000 0.214 563 G C -0.319 174.959 174.900 0.631 0.000 1.138 563 G CA -0.021 45.419 45.100 0.566 0.000 0.794 563 G HN 0.532 nan 8.290 nan 0.000 0.535 564 L N 2.641 124.181 121.223 0.529 0.000 2.264 564 L HA 0.457 4.608 4.340 -0.315 0.000 0.287 564 L C -2.268 174.755 176.870 0.253 0.000 1.039 564 L CA -2.645 52.395 54.840 0.332 0.000 0.829 564 L CB 1.576 43.751 42.059 0.194 0.000 1.211 564 L HN -0.176 nan 8.230 nan 0.000 0.427 565 P HA 0.303 nan 4.420 nan 0.000 0.287 565 P C -1.338 175.857 177.300 -0.175 0.000 1.307 565 P CA -0.304 62.633 63.100 -0.271 0.000 0.777 565 P CB 1.326 32.487 31.700 -0.900 0.000 0.883 566 A N 4.524 127.238 122.820 -0.178 0.000 2.702 566 A HA 0.362 4.493 4.320 -0.315 0.000 0.305 566 A C -0.285 177.037 177.584 -0.437 0.000 1.213 566 A CA -0.633 51.228 52.037 -0.292 0.000 0.745 566 A CB 0.656 19.516 19.000 -0.234 0.000 1.161 566 A HN 0.292 nan 8.150 nan 0.000 0.445 567 V N 2.821 122.306 119.914 -0.715 0.000 2.485 567 V HA 0.186 4.116 4.120 -0.315 0.000 0.287 567 V C 1.286 176.906 176.094 -0.790 0.000 1.022 567 V CA 1.385 63.200 62.300 -0.809 0.000 1.067 567 V CB 0.898 32.023 31.823 -1.163 0.000 0.967 567 V HN 1.076 nan 8.190 nan 0.000 0.479 568 S N 1.948 117.395 115.700 -0.420 0.000 2.666 568 S HA 0.046 4.327 4.470 -0.315 0.000 0.239 568 S C 0.838 175.361 174.600 -0.128 0.000 1.031 568 S CA 0.067 58.113 58.200 -0.258 0.000 1.015 568 S CB -0.346 62.742 63.200 -0.185 0.000 0.981 568 S HN 0.906 nan 8.310 nan 0.000 0.547 569 N N 0.525 119.150 118.700 -0.125 0.000 2.230 569 N HA 0.279 4.830 4.740 -0.315 0.000 0.202 569 N C 0.286 175.801 175.510 0.009 0.000 1.119 569 N CA -0.446 52.569 53.050 -0.059 0.000 0.851 569 N CB 0.073 38.510 38.487 -0.082 0.000 0.990 569 N HN 0.289 nan 8.380 nan 0.000 0.497 570 M N 1.107 120.732 119.600 0.042 0.000 2.368 570 M HA 0.332 4.623 4.480 -0.315 0.000 0.311 570 M C -0.614 175.799 176.300 0.189 0.000 1.168 570 M CA -0.798 54.585 55.300 0.138 0.000 1.044 570 M CB 2.135 34.855 32.600 0.200 0.000 1.506 570 M HN 0.088 nan 8.290 nan 0.000 0.475 571 L N 2.429 123.763 121.223 0.184 0.000 2.313 571 L HA 0.495 4.646 4.340 -0.315 0.000 0.283 571 L C -1.409 175.566 176.870 0.174 0.000 1.013 571 L CA -0.964 53.974 54.840 0.164 0.000 0.816 571 L CB 1.268 43.376 42.059 0.082 0.000 1.236 571 L HN 0.551 nan 8.230 nan 0.000 0.419 572 L N 5.269 126.604 121.223 0.187 0.000 2.257 572 L HA 0.410 4.561 4.340 -0.315 0.000 0.290 572 L C -0.335 176.564 176.870 0.048 0.000 1.044 572 L CA 0.292 55.140 54.840 0.014 0.000 0.810 572 L CB 1.130 43.200 42.059 0.019 0.000 1.193 572 L HN 0.698 nan 8.230 nan 0.000 0.425 573 E N 6.059 126.206 120.200 -0.088 0.000 2.133 573 E HA 0.481 4.642 4.350 -0.315 0.000 0.274 573 E C -1.416 175.107 176.600 -0.127 0.000 0.930 573 E CA -0.492 55.864 56.400 -0.072 0.000 0.770 573 E CB 0.924 30.575 29.700 -0.082 0.000 1.104 573 E HN 0.727 nan 8.360 nan 0.000 0.403 574 I N 3.402 123.900 120.570 -0.119 0.000 2.499 574 I HA 0.296 4.277 4.170 -0.315 0.000 0.288 574 I C 0.692 176.573 176.117 -0.394 0.000 1.048 574 I CA -0.737 60.362 61.300 -0.336 0.000 1.062 574 I CB 2.060 39.852 38.000 -0.345 0.000 1.238 574 I HN 0.875 nan 8.210 nan 0.000 0.426 575 G N 4.276 112.800 108.800 -0.460 0.000 2.390 575 G HA2 -0.132 3.639 3.960 -0.315 0.000 0.299 575 G HA3 -0.132 3.639 3.960 -0.315 0.000 0.299 575 G C 1.064 176.008 174.900 0.074 0.000 1.002 575 G CA 0.910 45.967 45.100 -0.071 0.000 0.979 575 G HN 1.555 nan 8.290 nan 0.000 0.513 576 G N -1.984 106.812 108.800 -0.007 0.000 2.234 576 G HA2 -0.277 3.493 3.960 -0.315 0.000 0.260 576 G HA3 -0.277 3.493 3.960 -0.315 0.000 0.260 576 G C 0.580 175.436 174.900 -0.074 0.000 0.987 576 G CA 0.626 45.729 45.100 0.005 0.000 0.625 576 G HN 1.282 nan 8.290 nan 0.000 0.532 577 L N 0.649 121.765 121.223 -0.178 0.000 2.395 577 L HA 0.551 4.702 4.340 -0.315 0.000 0.269 577 L C 0.385 177.019 176.870 -0.393 0.000 1.133 577 L CA -0.331 54.287 54.840 -0.371 0.000 0.812 577 L CB 0.928 42.640 42.059 -0.579 0.000 1.125 577 L HN 0.183 nan 8.230 nan 0.000 0.452 578 E N 2.448 122.355 120.200 -0.488 0.000 2.155 578 E HA 0.335 4.495 4.350 -0.315 0.000 0.264 578 E C -1.481 174.838 176.600 -0.468 0.000 0.886 578 E CA -0.341 55.857 56.400 -0.337 0.000 0.752 578 E CB 1.488 31.088 29.700 -0.167 0.000 1.133 578 E HN 0.281 nan 8.360 nan 0.000 0.414 579 F N 2.025 121.945 119.950 -0.051 0.000 2.291 579 F HA 0.096 4.432 4.527 -0.318 0.000 0.368 579 F C 1.507 177.335 175.800 0.046 0.000 1.085 579 F CA -0.475 57.516 58.000 -0.014 0.000 1.165 579 F CB 1.006 39.977 39.000 -0.047 0.000 1.429 579 F HN 0.414 nan 8.300 nan 0.000 0.503 580 S N 1.074 116.878 115.700 0.173 0.000 2.474 580 S HA 0.115 4.396 4.470 -0.315 0.000 0.235 580 S C 0.889 175.607 174.600 0.197 0.000 0.997 580 S CA 0.375 58.667 58.200 0.153 0.000 0.949 580 S CB 0.017 63.285 63.200 0.113 0.000 0.766 580 S HN 0.482 nan 8.310 nan 0.000 0.517 581 A N 1.005 123.993 122.820 0.280 0.000 2.409 581 A HA 0.582 4.713 4.320 -0.315 0.000 0.300 581 A C -0.066 177.742 177.584 0.373 0.000 1.273 581 A CA -0.682 51.552 52.037 0.329 0.000 0.774 581 A CB 0.232 19.460 19.000 0.380 0.000 1.144 581 A HN 0.927 nan 8.150 nan 0.000 0.472 582 C N 0.882 120.342 119.300 0.267 0.000 3.327 582 C HA 0.476 4.747 4.460 -0.315 0.000 0.192 582 C C -2.634 172.461 174.990 0.174 0.000 1.603 582 C CA -1.980 57.163 59.018 0.207 0.000 1.222 582 C CB -0.263 27.640 27.740 0.272 0.000 1.981 582 C HN 0.574 nan 8.230 nan 0.000 0.563 583 P HA 0.233 nan 4.420 nan 0.000 0.262 583 P C -0.602 176.665 177.300 -0.054 0.000 1.182 583 P CA 1.115 64.130 63.100 -0.141 0.000 0.761 583 P CB 0.368 31.957 31.700 -0.185 0.000 0.795 584 F N 0.051 119.912 119.950 -0.148 0.000 2.599 584 F HA 0.780 5.119 4.527 -0.312 0.000 0.311 584 F C -0.737 174.964 175.800 -0.166 0.000 1.076 584 F CA -1.274 56.656 58.000 -0.117 0.000 0.937 584 F CB 1.556 40.358 39.000 -0.329 0.000 1.282 584 F HN 0.410 nan 8.300 nan 0.000 0.460 585 S N 0.216 116.014 115.700 0.164 0.000 2.579 585 S HA 0.957 5.238 4.470 -0.315 0.000 0.272 585 S C -0.741 173.808 174.600 -0.085 0.000 1.141 585 S CA -0.201 58.015 58.200 0.027 0.000 0.843 585 S CB 1.492 64.771 63.200 0.132 0.000 1.122 585 S HN 1.499 nan 8.310 nan 0.000 0.468 586 G N -0.219 108.484 108.800 -0.161 0.000 3.366 586 G HA2 0.740 4.511 3.960 -0.315 0.000 0.179 586 G HA3 0.740 4.511 3.960 -0.315 0.000 0.179 586 G C -1.619 173.262 174.900 -0.032 0.000 1.143 586 G CA -0.311 44.613 45.100 -0.292 0.000 0.810 586 G HN 1.157 nan 8.290 nan 0.000 0.697 587 W N -1.435 119.864 121.300 -0.002 0.000 3.083 587 W HA 0.799 5.269 4.660 -0.317 0.000 0.333 587 W C -1.465 175.053 176.519 -0.002 0.000 1.217 587 W CA -2.233 55.130 57.345 0.031 0.000 1.170 587 W CB 0.348 29.867 29.460 0.098 0.000 1.437 587 W HN 0.468 nan 8.180 nan 0.000 0.557 588 Y N 2.454 122.943 120.300 0.314 0.000 2.379 588 Y HA 0.272 4.632 4.550 -0.316 0.000 0.337 588 Y C 0.879 176.843 175.900 0.108 0.000 1.238 588 Y CA -0.439 57.723 58.100 0.103 0.000 1.405 588 Y CB 1.108 39.510 38.460 -0.097 0.000 1.310 588 Y HN 0.441 nan 8.280 nan 0.000 0.569 589 M N 1.993 121.741 119.600 0.246 0.000 2.205 589 M HA 0.355 4.646 4.480 -0.315 0.000 0.344 589 M C 1.023 177.324 176.300 0.002 0.000 1.085 589 M CA -0.139 55.237 55.300 0.126 0.000 1.001 589 M CB 1.378 34.032 32.600 0.088 0.000 1.626 589 M HN 0.861 nan 8.290 nan 0.000 0.442 590 G N 1.720 110.480 108.800 -0.066 0.000 2.574 590 G HA2 -0.344 3.426 3.960 -0.315 0.000 0.220 590 G HA3 -0.344 3.426 3.960 -0.315 0.000 0.220 590 G C 1.159 175.916 174.900 -0.239 0.000 1.173 590 G CA 1.970 46.953 45.100 -0.196 0.000 0.772 590 G HN 0.901 nan 8.290 nan 0.000 0.585 591 T N -0.685 113.772 114.554 -0.162 0.000 2.822 591 T HA -0.122 4.039 4.350 -0.315 0.000 0.270 591 T C 1.938 176.481 174.700 -0.263 0.000 1.064 591 T CA 1.809 63.767 62.100 -0.238 0.000 1.131 591 T CB -0.395 68.293 68.868 -0.300 0.000 0.858 591 T HN 0.569 nan 8.240 nan 0.000 0.483 592 E N 0.842 120.911 120.200 -0.219 0.000 2.085 592 E HA -0.071 4.090 4.350 -0.315 0.000 0.194 592 E C 2.099 178.439 176.600 -0.434 0.000 0.994 592 E CA 1.535 57.816 56.400 -0.199 0.000 0.801 592 E CB -0.306 29.427 29.700 0.056 0.000 0.743 592 E HN 0.630 nan 8.360 nan 0.000 0.453 593 I N -0.011 120.130 120.570 -0.715 0.000 2.364 593 I HA -0.029 3.952 4.170 -0.315 0.000 0.241 593 I C 2.605 178.150 176.117 -0.953 0.000 1.082 593 I CA 0.810 61.389 61.300 -1.202 0.000 1.401 593 I CB -0.517 36.560 38.000 -1.539 0.000 1.126 593 I HN 0.086 nan 8.210 nan 0.000 0.429 594 G N 0.709 109.160 108.800 -0.582 0.000 2.422 594 G HA2 -0.135 3.636 3.960 -0.315 0.000 0.218 594 G HA3 -0.135 3.636 3.960 -0.315 0.000 0.218 594 G C 1.603 176.437 174.900 -0.110 0.000 1.146 594 G CA 1.033 45.998 45.100 -0.226 0.000 0.769 594 G HN 0.217 nan 8.290 nan 0.000 0.547 595 V N 0.140 119.941 119.914 -0.189 0.000 2.403 595 V HA 0.066 3.997 4.120 -0.315 0.000 0.239 595 V C 2.807 178.828 176.094 -0.121 0.000 1.041 595 V CA 1.002 63.220 62.300 -0.136 0.000 1.051 595 V CB -0.265 31.447 31.823 -0.185 0.000 0.704 595 V HN 0.119 nan 8.190 nan 0.000 0.472 596 R N 0.725 121.118 120.500 -0.179 0.000 2.051 596 R HA -0.040 4.111 4.340 -0.315 0.000 0.225 596 R C 1.989 178.224 176.300 -0.108 0.000 1.155 596 R CA 1.557 57.574 56.100 -0.139 0.000 0.945 596 R CB -1.272 28.934 30.300 -0.157 0.000 0.840 596 R HN 0.467 nan 8.270 nan 0.000 0.432 597 D N 0.217 120.462 120.400 -0.259 0.000 2.123 597 D HA -0.171 4.280 4.640 -0.315 0.000 0.196 597 D C 2.071 178.392 176.300 0.036 0.000 0.992 597 D CA 1.347 55.191 54.000 -0.260 0.000 0.833 597 D CB -0.237 39.948 40.800 -1.025 0.000 0.954 597 D HN 0.391 nan 8.370 nan 0.000 0.455 598 Y N -0.433 119.759 120.300 -0.180 0.000 2.347 598 Y HA -0.024 4.337 4.550 -0.316 0.000 0.294 598 Y C 2.388 178.328 175.900 0.066 0.000 1.117 598 Y CA 0.156 58.242 58.100 -0.023 0.000 1.184 598 Y CB 0.337 38.756 38.460 -0.069 0.000 1.047 598 Y HN 0.020 nan 8.280 nan 0.000 0.546 599 C N -0.768 118.638 119.300 0.178 0.000 2.912 599 C HA 0.137 4.407 4.460 -0.315 0.000 0.274 599 C C 0.241 175.276 174.990 0.074 0.000 1.248 599 C CA -0.669 58.419 59.018 0.117 0.000 1.694 599 C CB -0.783 27.001 27.740 0.073 0.000 2.024 599 C HN 0.244 nan 8.230 nan 0.000 0.605 600 D N 1.821 122.257 120.400 0.061 0.000 2.493 600 D HA -0.041 4.410 4.640 -0.315 0.000 0.240 600 D C 1.246 177.582 176.300 0.061 0.000 1.142 600 D CA 0.399 54.423 54.000 0.040 0.000 0.872 600 D CB 0.312 41.133 40.800 0.036 0.000 1.173 600 D HN 0.248 nan 8.370 nan 0.000 0.467 601 N N 1.344 120.068 118.700 0.041 0.000 2.149 601 N HA -0.201 4.350 4.740 -0.315 0.000 0.188 601 N C 1.098 176.635 175.510 0.044 0.000 1.019 601 N CA 1.323 54.400 53.050 0.046 0.000 0.857 601 N CB 0.130 38.637 38.487 0.034 0.000 0.997 601 N HN 0.371 nan 8.380 nan 0.000 0.426 602 S N -0.560 115.164 115.700 0.040 0.000 2.631 602 S HA 0.211 4.492 4.470 -0.315 0.000 0.217 602 S C 1.057 175.684 174.600 0.045 0.000 0.958 602 S CA -0.420 57.802 58.200 0.036 0.000 0.920 602 S CB 0.406 63.626 63.200 0.034 0.000 0.776 602 S HN 0.119 nan 8.310 nan 0.000 0.517 603 R N 0.195 120.739 120.500 0.073 0.000 2.647 603 R HA 0.389 4.540 4.340 -0.315 0.000 0.124 603 R C 0.767 177.118 176.300 0.086 0.000 1.294 603 R CA -0.481 55.691 56.100 0.120 0.000 1.060 603 R CB -1.119 29.308 30.300 0.211 0.000 1.282 603 R HN 0.296 nan 8.270 nan 0.000 0.430 604 Y N 1.794 122.190 120.300 0.159 0.000 2.509 604 Y HA -0.014 4.346 4.550 -0.317 0.000 0.293 604 Y C 0.623 176.582 175.900 0.097 0.000 1.133 604 Y CA 0.967 59.154 58.100 0.145 0.000 1.283 604 Y CB -0.427 38.176 38.460 0.237 0.000 1.001 604 Y HN 0.542 nan 8.280 nan 0.000 0.555 605 N N 1.220 120.045 118.700 0.208 0.000 2.666 605 N HA -0.227 4.324 4.740 -0.315 0.000 0.274 605 N C 0.414 176.008 175.510 0.141 0.000 1.043 605 N CA 0.355 53.489 53.050 0.141 0.000 0.782 605 N CB -0.891 37.650 38.487 0.090 0.000 0.912 605 N HN 0.635 nan 8.380 nan 0.000 0.556 606 I N -1.704 118.960 120.570 0.156 0.000 3.928 606 I HA 0.088 4.069 4.170 -0.315 0.000 0.335 606 I C 1.610 177.821 176.117 0.158 0.000 1.325 606 I CA -0.541 60.834 61.300 0.127 0.000 1.107 606 I CB 0.013 38.052 38.000 0.064 0.000 1.014 606 I HN 0.248 nan 8.210 nan 0.000 0.400 607 L N 1.156 122.489 121.223 0.183 0.000 1.990 607 L HA -0.201 3.949 4.340 -0.315 0.000 0.213 607 L C 2.655 179.732 176.870 0.344 0.000 1.072 607 L CA 1.978 56.966 54.840 0.248 0.000 0.755 607 L CB -0.508 41.667 42.059 0.193 0.000 0.889 607 L HN 0.387 nan 8.230 nan 0.000 0.432 608 E N -0.144 120.241 120.200 0.309 0.000 2.038 608 E HA -0.272 3.889 4.350 -0.315 0.000 0.195 608 E C 2.037 178.683 176.600 0.077 0.000 1.000 608 E CA 1.689 58.213 56.400 0.207 0.000 0.803 608 E CB -0.066 29.706 29.700 0.121 0.000 0.750 608 E HN 0.528 nan 8.360 nan 0.000 0.448 609 E N 0.106 120.349 120.200 0.071 0.000 2.070 609 E HA -0.207 3.954 4.350 -0.315 0.000 0.197 609 E C 2.186 178.799 176.600 0.022 0.000 1.004 609 E CA 1.586 57.997 56.400 0.019 0.000 0.805 609 E CB -0.071 29.646 29.700 0.028 0.000 0.744 609 E HN 0.089 nan 8.360 nan 0.000 0.451 610 V N 1.280 121.276 119.914 0.135 0.000 2.358 610 V HA -0.260 3.671 4.120 -0.315 0.000 0.246 610 V C 2.326 178.526 176.094 0.176 0.000 1.047 610 V CA 1.708 64.164 62.300 0.260 0.000 1.035 610 V CB -0.857 31.222 31.823 0.428 0.000 0.658 610 V HN 0.343 nan 8.190 nan 0.000 0.452 611 A N 0.069 123.002 122.820 0.188 0.000 1.865 611 A HA -0.291 3.840 4.320 -0.315 0.000 0.217 611 A C 2.304 179.829 177.584 -0.098 0.000 1.191 611 A CA 2.299 54.415 52.037 0.132 0.000 0.623 611 A CB -0.545 18.553 19.000 0.162 0.000 0.826 611 A HN 0.536 nan 8.150 nan 0.000 0.444 612 K N -0.503 119.794 120.400 -0.171 0.000 2.074 612 K HA -0.170 3.961 4.320 -0.315 0.000 0.209 612 K C 1.856 178.248 176.600 -0.347 0.000 1.048 612 K CA 1.573 57.713 56.287 -0.245 0.000 0.926 612 K CB -0.128 32.246 32.500 -0.210 0.000 0.713 612 K HN 0.221 nan 8.250 nan 0.000 0.444 613 K N 0.313 120.416 120.400 -0.495 0.000 2.283 613 K HA -0.028 4.103 4.320 -0.315 0.000 0.202 613 K C 1.773 177.761 176.600 -1.020 0.000 1.048 613 K CA 1.179 56.866 56.287 -0.999 0.000 0.948 613 K CB -0.054 31.388 32.500 -1.762 0.000 0.742 613 K HN 0.302 nan 8.250 nan 0.000 0.458 614 M N -0.013 119.283 119.600 -0.506 0.000 2.541 614 M HA -0.010 4.281 4.480 -0.315 0.000 0.252 614 M C -0.385 175.783 176.300 -0.219 0.000 1.125 614 M CA 0.196 55.336 55.300 -0.266 0.000 1.091 614 M CB -0.187 32.432 32.600 0.030 0.000 1.420 614 M HN 0.011 nan 8.290 nan 0.000 0.486 615 D N 1.766 122.025 120.400 -0.235 0.000 2.760 615 D HA -0.136 4.315 4.640 -0.315 0.000 0.244 615 D C -1.197 175.034 176.300 -0.116 0.000 1.123 615 D CA 0.400 54.291 54.000 -0.182 0.000 0.719 615 D CB -0.922 39.774 40.800 -0.173 0.000 1.045 615 D HN 0.271 nan 8.370 nan 0.000 0.426 616 L N 0.326 121.486 121.223 -0.105 0.000 2.344 616 L HA 0.423 4.574 4.340 -0.315 0.000 0.272 616 L C 0.799 177.595 176.870 -0.123 0.000 1.035 616 L CA -1.045 53.769 54.840 -0.044 0.000 0.807 616 L CB 1.083 43.188 42.059 0.076 0.000 1.237 616 L HN 0.036 nan 8.230 nan 0.000 0.442 617 D N 2.515 122.880 120.400 -0.059 0.000 2.367 617 D HA 0.096 4.547 4.640 -0.315 0.000 0.255 617 D C 0.440 176.631 176.300 -0.181 0.000 1.300 617 D CA 0.275 54.221 54.000 -0.090 0.000 0.959 617 D CB 0.675 41.470 40.800 -0.008 0.000 1.064 617 D HN 0.373 nan 8.370 nan 0.000 0.509 618 M N 2.627 121.950 119.600 -0.462 0.000 2.505 618 M HA 0.142 4.433 4.480 -0.315 0.000 0.230 618 M C 1.722 177.817 176.300 -0.342 0.000 1.153 618 M CA -0.093 54.632 55.300 -0.959 0.000 0.997 618 M CB 0.417 32.212 32.600 -1.341 0.000 1.606 618 M HN 0.183 nan 8.290 nan 0.000 0.481 619 R N 1.728 122.144 120.500 -0.141 0.000 2.062 619 R HA -0.026 4.125 4.340 -0.315 0.000 0.229 619 R C 0.269 176.604 176.300 0.059 0.000 1.128 619 R CA 0.972 57.050 56.100 -0.038 0.000 0.960 619 R CB -0.069 30.213 30.300 -0.031 0.000 0.855 619 R HN 0.370 nan 8.270 nan 0.000 0.432 620 K N 0.443 120.911 120.400 0.113 0.000 2.323 620 K HA 0.241 4.372 4.320 -0.315 0.000 0.259 620 K C 0.560 177.310 176.600 0.251 0.000 0.947 620 K CA -0.308 56.069 56.287 0.150 0.000 0.819 620 K CB 1.882 34.440 32.500 0.097 0.000 1.109 620 K HN -0.111 nan 8.250 nan 0.000 0.429 621 T N -1.342 113.335 114.554 0.206 0.000 2.803 621 T HA -0.244 3.917 4.350 -0.315 0.000 0.269 621 T C 1.816 176.558 174.700 0.070 0.000 1.052 621 T CA 1.742 63.924 62.100 0.136 0.000 1.136 621 T CB -0.555 68.344 68.868 0.052 0.000 0.864 621 T HN 0.648 nan 8.240 nan 0.000 0.467 622 S N 1.925 117.672 115.700 0.078 0.000 2.547 622 S HA -0.051 4.230 4.470 -0.315 0.000 0.235 622 S C 2.093 176.736 174.600 0.071 0.000 0.980 622 S CA 0.778 59.010 58.200 0.053 0.000 0.941 622 S CB -0.849 62.378 63.200 0.045 0.000 0.763 622 S HN 0.801 nan 8.310 nan 0.000 0.532 623 S N 1.663 117.440 115.700 0.128 0.000 2.522 623 S HA 0.225 4.506 4.470 -0.315 0.000 0.227 623 S C 0.954 175.630 174.600 0.126 0.000 0.986 623 S CA 0.218 58.502 58.200 0.139 0.000 0.929 623 S CB -0.943 62.376 63.200 0.199 0.000 0.769 623 S HN 0.624 nan 8.310 nan 0.000 0.529 624 L N 0.808 122.073 121.223 0.070 0.000 3.717 624 L HA -0.164 3.987 4.340 -0.315 0.000 0.411 624 L C 1.564 178.436 176.870 0.004 0.000 1.233 624 L CA 0.659 55.483 54.840 -0.028 0.000 0.917 624 L CB -2.501 39.557 42.059 -0.001 0.000 1.902 624 L HN 0.741 nan 8.230 nan 0.000 0.894 625 W N -0.025 121.294 121.300 0.033 0.000 2.388 625 W HA -0.126 4.344 4.660 -0.316 0.000 0.294 625 W C 1.719 178.270 176.519 0.053 0.000 1.212 625 W CA 1.260 58.630 57.345 0.041 0.000 1.271 625 W CB -0.692 28.785 29.460 0.028 0.000 1.126 625 W HN 0.254 nan 8.180 nan 0.000 0.535 626 K N 1.036 120.922 120.400 -0.856 0.000 2.057 626 K HA -0.176 3.955 4.320 -0.315 0.000 0.207 626 K C 1.514 177.976 176.600 -0.230 0.000 1.049 626 K CA 2.409 58.262 56.287 -0.723 0.000 0.931 626 K CB -0.313 31.610 32.500 -0.963 0.000 0.714 626 K HN 0.056 nan 8.250 nan 0.000 0.440 627 D N 0.477 120.765 120.400 -0.187 0.000 2.117 627 D HA -0.142 4.309 4.640 -0.315 0.000 0.198 627 D C 1.970 178.280 176.300 0.017 0.000 0.982 627 D CA 1.060 55.017 54.000 -0.072 0.000 0.828 627 D CB 0.011 40.773 40.800 -0.062 0.000 0.967 627 D HN 0.195 nan 8.370 nan 0.000 0.464 628 Q N 0.083 119.923 119.800 0.068 0.000 2.079 628 Q HA -0.065 4.086 4.340 -0.315 0.000 0.200 628 Q C 2.269 178.380 176.000 0.185 0.000 0.974 628 Q CA 1.298 57.181 55.803 0.134 0.000 0.840 628 Q CB -0.153 28.687 28.738 0.170 0.000 0.898 628 Q HN 0.293 nan 8.270 nan 0.000 0.430 629 A N 0.748 123.701 122.820 0.222 0.000 1.930 629 A HA -0.168 3.962 4.320 -0.315 0.000 0.217 629 A C 2.018 179.733 177.584 0.219 0.000 1.175 629 A CA 0.981 53.190 52.037 0.286 0.000 0.627 629 A CB -0.550 18.657 19.000 0.345 0.000 0.815 629 A HN 0.345 nan 8.150 nan 0.000 0.443 630 L N 0.210 121.508 121.223 0.125 0.000 1.989 630 L HA -0.141 4.010 4.340 -0.315 0.000 0.211 630 L C 2.394 179.309 176.870 0.075 0.000 1.071 630 L CA 2.209 57.096 54.840 0.078 0.000 0.749 630 L CB -0.633 41.429 42.059 0.005 0.000 0.890 630 L HN 0.174 nan 8.230 nan 0.000 0.431 631 V N -0.151 119.807 119.914 0.072 0.000 2.332 631 V HA -0.246 3.685 4.120 -0.315 0.000 0.248 631 V C 2.650 178.781 176.094 0.062 0.000 1.055 631 V CA 1.817 64.155 62.300 0.063 0.000 1.038 631 V CB -0.890 30.976 31.823 0.072 0.000 0.651 631 V HN 0.462 nan 8.190 nan 0.000 0.450 632 E N 0.186 120.457 120.200 0.118 0.000 2.072 632 E HA -0.120 4.041 4.350 -0.315 0.000 0.191 632 E C 2.183 178.792 176.600 0.015 0.000 0.985 632 E CA 1.272 57.742 56.400 0.116 0.000 0.801 632 E CB -0.342 29.510 29.700 0.253 0.000 0.750 632 E HN 0.589 nan 8.360 nan 0.000 0.452 633 I N 1.627 122.273 120.570 0.128 0.000 2.286 633 I HA -0.252 3.729 4.170 -0.315 0.000 0.248 633 I C 2.010 178.160 176.117 0.056 0.000 1.115 633 I CA 0.888 62.293 61.300 0.175 0.000 1.392 633 I CB -0.304 37.881 38.000 0.309 0.000 1.065 633 I HN 0.068 nan 8.210 nan 0.000 0.418 634 N N 0.707 119.414 118.700 0.012 0.000 2.354 634 N HA 0.009 4.560 4.740 -0.315 0.000 0.179 634 N C 1.974 177.438 175.510 -0.076 0.000 1.021 634 N CA 1.009 54.039 53.050 -0.033 0.000 0.887 634 N CB 0.225 38.699 38.487 -0.023 0.000 0.974 634 N HN 0.362 nan 8.380 nan 0.000 0.437 635 I N 1.192 121.682 120.570 -0.134 0.000 2.353 635 I HA -0.176 3.805 4.170 -0.315 0.000 0.248 635 I C 2.369 178.282 176.117 -0.340 0.000 1.119 635 I CA 0.524 61.684 61.300 -0.233 0.000 1.417 635 I CB -0.100 37.702 38.000 -0.331 0.000 1.078 635 I HN 0.035 nan 8.210 nan 0.000 0.421 636 A N 0.285 122.834 122.820 -0.453 0.000 1.873 636 A HA -0.141 3.990 4.320 -0.315 0.000 0.215 636 A C 2.410 179.953 177.584 -0.068 0.000 1.186 636 A CA 1.487 53.264 52.037 -0.433 0.000 0.616 636 A CB -0.923 17.599 19.000 -0.797 0.000 0.823 636 A HN 0.206 nan 8.150 nan 0.000 0.442 637 V N 0.241 120.146 119.914 -0.015 0.000 2.255 637 V HA -0.302 3.628 4.120 -0.315 0.000 0.247 637 V C 2.612 178.730 176.094 0.039 0.000 1.051 637 V CA 2.201 64.530 62.300 0.048 0.000 1.018 637 V CB -0.802 30.959 31.823 -0.103 0.000 0.641 637 V HN 0.586 nan 8.190 nan 0.000 0.445 638 L N -1.441 119.760 121.223 -0.036 0.000 2.042 638 L HA -0.243 3.907 4.340 -0.315 0.000 0.210 638 L C 2.481 179.385 176.870 0.056 0.000 1.076 638 L CA 2.135 56.968 54.840 -0.013 0.000 0.749 638 L CB -0.703 41.340 42.059 -0.028 0.000 0.893 638 L HN 0.447 nan 8.230 nan 0.000 0.432 639 Y N 0.499 120.746 120.300 -0.088 0.000 2.145 639 Y HA -0.264 4.098 4.550 -0.315 0.000 0.286 639 Y C 2.774 178.662 175.900 -0.021 0.000 1.145 639 Y CA 1.759 59.801 58.100 -0.097 0.000 1.148 639 Y CB -0.245 38.084 38.460 -0.219 0.000 0.981 639 Y HN 0.071 nan 8.280 nan 0.000 0.507 640 S N 0.030 115.720 115.700 -0.018 0.000 2.368 640 S HA -0.161 4.120 4.470 -0.315 0.000 0.225 640 S C 1.782 176.354 174.600 -0.047 0.000 1.030 640 S CA 1.468 59.638 58.200 -0.051 0.000 0.999 640 S CB -0.706 62.573 63.200 0.131 0.000 0.844 640 S HN 0.425 nan 8.310 nan 0.000 0.459 641 F N 1.951 121.838 119.950 -0.104 0.000 2.146 641 F HA -0.053 4.284 4.527 -0.316 0.000 0.298 641 F C 2.663 178.396 175.800 -0.113 0.000 1.096 641 F CA 1.033 58.989 58.000 -0.074 0.000 1.275 641 F CB -0.581 38.398 39.000 -0.034 0.000 1.008 641 F HN 0.199 nan 8.300 nan 0.000 0.480 642 Q N -0.759 119.061 119.800 0.032 0.000 2.119 642 Q HA -0.143 4.007 4.340 -0.315 0.000 0.201 642 Q C 2.326 178.229 176.000 -0.162 0.000 0.972 642 Q CA 1.686 57.451 55.803 -0.063 0.000 0.847 642 Q CB -0.321 28.377 28.738 -0.067 0.000 0.903 642 Q HN 0.262 nan 8.270 nan 0.000 0.433 643 S N 1.105 116.622 115.700 -0.304 0.000 2.383 643 S HA -0.110 4.171 4.470 -0.315 0.000 0.227 643 S C 0.968 175.445 174.600 -0.204 0.000 1.026 643 S CA 1.145 59.143 58.200 -0.336 0.000 0.981 643 S CB -0.063 62.800 63.200 -0.561 0.000 0.818 643 S HN 0.321 nan 8.310 nan 0.000 0.472 644 D N 0.352 120.640 120.400 -0.187 0.000 2.328 644 D HA 0.165 4.616 4.640 -0.315 0.000 0.226 644 D C 0.358 176.584 176.300 -0.123 0.000 1.066 644 D CA 0.195 54.103 54.000 -0.155 0.000 0.861 644 D CB -0.004 40.680 40.800 -0.193 0.000 0.912 644 D HN 0.079 nan 8.370 nan 0.000 0.521 645 K N -0.520 119.817 120.400 -0.105 0.000 3.129 645 K HA -0.139 3.992 4.320 -0.315 0.000 0.273 645 K C -1.081 175.481 176.600 -0.063 0.000 1.123 645 K CA 0.169 56.409 56.287 -0.078 0.000 0.800 645 K CB -1.492 30.964 32.500 -0.072 0.000 1.238 645 K HN -0.003 nan 8.250 nan 0.000 0.492 646 V N 1.423 121.307 119.914 -0.049 0.000 2.398 646 V HA 0.256 4.187 4.120 -0.315 0.000 0.286 646 V C 0.713 176.882 176.094 0.123 0.000 1.026 646 V CA -0.635 61.669 62.300 0.007 0.000 0.868 646 V CB 1.766 33.522 31.823 -0.112 0.000 0.982 646 V HN 0.292 nan 8.190 nan 0.000 0.443 647 T N 6.473 121.064 114.554 0.062 0.000 2.933 647 T HA 0.380 4.541 4.350 -0.315 0.000 0.306 647 T C -0.221 174.541 174.700 0.104 0.000 1.045 647 T CA 0.855 62.924 62.100 -0.051 0.000 1.143 647 T CB 0.104 68.811 68.868 -0.268 0.000 1.003 647 T HN 0.599 nan 8.240 nan 0.000 0.540 648 I N 2.083 122.645 120.570 -0.013 0.000 2.842 648 I HA 0.557 4.538 4.170 -0.315 0.000 0.296 648 I C -1.657 174.476 176.117 0.027 0.000 1.538 648 I CA -0.902 60.441 61.300 0.071 0.000 0.994 648 I CB 1.809 39.811 38.000 0.003 0.000 1.372 648 I HN 0.464 nan 8.210 nan 0.000 0.478 649 V N 5.265 125.254 119.914 0.125 0.000 2.656 649 V HA 0.501 4.431 4.120 -0.315 0.000 0.307 649 V C -1.135 175.003 176.094 0.074 0.000 1.051 649 V CA -0.254 62.115 62.300 0.116 0.000 0.893 649 V CB 2.263 34.238 31.823 0.253 0.000 0.999 649 V HN 0.868 nan 8.190 nan 0.000 0.426 650 D N 3.806 124.223 120.400 0.028 0.000 2.329 650 D HA 0.208 4.658 4.640 -0.315 0.000 0.246 650 D C 1.277 177.549 176.300 -0.047 0.000 1.111 650 D CA -0.000 53.989 54.000 -0.018 0.000 0.941 650 D CB 0.522 41.274 40.800 -0.081 0.000 1.169 650 D HN 0.736 nan 8.370 nan 0.000 0.441 651 H N 0.243 119.235 119.070 -0.131 0.000 2.456 651 H HA -0.166 4.201 4.556 -0.316 0.000 0.296 651 H C 0.959 176.182 175.328 -0.174 0.000 1.079 651 H CA 1.346 57.285 56.048 -0.181 0.000 1.322 651 H CB -0.593 29.004 29.762 -0.275 0.000 1.388 651 H HN 0.529 nan 8.280 nan 0.000 0.538 652 H N 0.831 119.717 119.070 -0.307 0.000 2.299 652 H HA -0.080 4.287 4.556 -0.315 0.000 0.302 652 H C 2.553 177.863 175.328 -0.030 0.000 1.078 652 H CA 1.472 57.434 56.048 -0.144 0.000 1.323 652 H CB -0.315 29.327 29.762 -0.200 0.000 1.381 652 H HN 0.405 nan 8.280 nan 0.000 0.498 653 S N 0.623 116.375 115.700 0.086 0.000 2.359 653 S HA -0.162 4.118 4.470 -0.315 0.000 0.224 653 S C 2.437 177.105 174.600 0.113 0.000 1.035 653 S CA 1.391 59.643 58.200 0.087 0.000 1.018 653 S CB -0.356 62.883 63.200 0.066 0.000 0.876 653 S HN 0.472 nan 8.310 nan 0.000 0.448 654 A N 0.906 123.794 122.820 0.112 0.000 1.877 654 A HA -0.091 4.040 4.320 -0.315 0.000 0.216 654 A C 2.521 180.205 177.584 0.167 0.000 1.186 654 A CA 2.525 54.650 52.037 0.146 0.000 0.620 654 A CB -1.720 17.356 19.000 0.127 0.000 0.822 654 A HN 0.811 nan 8.150 nan 0.000 0.443 655 T N -1.910 112.728 114.554 0.140 0.000 2.821 655 T HA -0.143 4.018 4.350 -0.315 0.000 0.267 655 T C 1.756 176.588 174.700 0.220 0.000 1.046 655 T CA 1.419 63.627 62.100 0.180 0.000 1.139 655 T CB -0.360 68.584 68.868 0.126 0.000 0.871 655 T HN 0.643 nan 8.240 nan 0.000 0.454 656 E N 1.233 121.535 120.200 0.171 0.000 2.077 656 E HA -0.156 4.005 4.350 -0.315 0.000 0.193 656 E C 2.299 178.989 176.600 0.150 0.000 0.989 656 E CA 1.368 57.856 56.400 0.148 0.000 0.800 656 E CB -0.275 29.494 29.700 0.115 0.000 0.746 656 E HN 0.522 nan 8.360 nan 0.000 0.452 657 S N 0.107 115.906 115.700 0.165 0.000 2.368 657 S HA -0.144 4.137 4.470 -0.315 0.000 0.225 657 S C 1.476 176.198 174.600 0.203 0.000 1.030 657 S CA 1.098 59.397 58.200 0.165 0.000 0.999 657 S CB -0.441 62.862 63.200 0.171 0.000 0.844 657 S HN 0.386 nan 8.310 nan 0.000 0.459 658 F N 2.283 122.303 119.950 0.117 0.000 2.171 658 F HA -0.083 4.255 4.527 -0.315 0.000 0.300 658 F C 1.825 177.723 175.800 0.164 0.000 1.090 658 F CA 0.903 58.992 58.000 0.149 0.000 1.293 658 F CB -0.261 38.807 39.000 0.114 0.000 1.013 658 F HN 0.094 nan 8.300 nan 0.000 0.486 659 I N 0.703 121.328 120.570 0.092 0.000 2.226 659 I HA -0.296 3.684 4.170 -0.315 0.000 0.245 659 I C 2.434 178.519 176.117 -0.054 0.000 1.100 659 I CA 1.473 62.774 61.300 0.002 0.000 1.374 659 I CB -1.367 36.691 38.000 0.097 0.000 1.057 659 I HN 0.212 nan 8.210 nan 0.000 0.413 660 K N 0.087 120.492 120.400 0.008 0.000 2.026 660 K HA -0.276 3.855 4.320 -0.315 0.000 0.208 660 K C 2.367 178.958 176.600 -0.016 0.000 1.048 660 K CA 1.762 58.055 56.287 0.010 0.000 0.929 660 K CB -0.260 32.269 32.500 0.048 0.000 0.713 660 K HN 0.294 nan 8.250 nan 0.000 0.439 661 H N 0.411 119.409 119.070 -0.120 0.000 2.319 661 H HA -0.092 4.276 4.556 -0.315 0.000 0.299 661 H C 2.056 177.256 175.328 -0.213 0.000 1.092 661 H CA 2.335 58.294 56.048 -0.149 0.000 1.302 661 H CB -0.125 29.538 29.762 -0.166 0.000 1.373 661 H HN 0.155 nan 8.280 nan 0.000 0.497 662 M N 0.121 119.423 119.600 -0.496 0.000 2.080 662 M HA -0.194 4.097 4.480 -0.315 0.000 0.260 662 M C 2.120 178.363 176.300 -0.095 0.000 1.068 662 M CA 2.198 57.261 55.300 -0.394 0.000 1.109 662 M CB -0.102 32.292 32.600 -0.344 0.000 1.342 662 M HN 0.490 nan 8.290 nan 0.000 0.405 663 E N -0.091 120.055 120.200 -0.091 0.000 2.058 663 E HA -0.213 3.948 4.350 -0.315 0.000 0.194 663 E C 1.675 178.265 176.600 -0.016 0.000 0.997 663 E CA 1.291 57.675 56.400 -0.027 0.000 0.801 663 E CB -0.326 29.351 29.700 -0.039 0.000 0.746 663 E HN 0.550 nan 8.360 nan 0.000 0.450 664 N N 1.044 119.702 118.700 -0.071 0.000 2.043 664 N HA -0.166 4.385 4.740 -0.315 0.000 0.193 664 N C 1.698 177.152 175.510 -0.094 0.000 1.037 664 N CA 0.989 54.005 53.050 -0.058 0.000 0.851 664 N CB -0.280 38.186 38.487 -0.036 0.000 1.027 664 N HN 0.174 nan 8.380 nan 0.000 0.422 665 E N 0.298 120.358 120.200 -0.232 0.000 2.118 665 E HA -0.156 4.005 4.350 -0.315 0.000 0.195 665 E C 1.953 178.420 176.600 -0.220 0.000 0.992 665 E CA 0.842 57.067 56.400 -0.292 0.000 0.804 665 E CB -0.432 28.953 29.700 -0.525 0.000 0.741 665 E HN 0.516 nan 8.360 nan 0.000 0.458 666 Y N 1.274 121.483 120.300 -0.152 0.000 2.200 666 Y HA -0.161 4.200 4.550 -0.315 0.000 0.290 666 Y C 2.600 178.462 175.900 -0.063 0.000 1.137 666 Y CA 1.872 59.920 58.100 -0.087 0.000 1.163 666 Y CB -0.052 38.365 38.460 -0.071 0.000 0.988 666 Y HN 0.096 nan 8.280 nan 0.000 0.518 667 R N -0.587 119.959 120.500 0.077 0.000 2.200 667 R HA -0.027 4.124 4.340 -0.315 0.000 0.208 667 R C 1.915 178.217 176.300 0.002 0.000 1.033 667 R CA 1.433 57.556 56.100 0.038 0.000 1.000 667 R CB -1.124 29.193 30.300 0.028 0.000 0.906 667 R HN 0.474 nan 8.270 nan 0.000 0.462 668 C N -1.566 117.722 119.300 -0.021 0.000 2.865 668 C HA 0.441 4.712 4.460 -0.315 0.000 0.280 668 C C 2.017 176.980 174.990 -0.045 0.000 1.255 668 C CA -0.459 58.547 59.018 -0.021 0.000 1.705 668 C CB -0.083 27.656 27.740 -0.002 0.000 2.080 668 C HN 0.532 nan 8.230 nan 0.000 0.591 669 R N -0.022 120.425 120.500 -0.089 0.000 2.521 669 R HA 0.330 4.481 4.340 -0.315 0.000 0.289 669 R C 1.532 177.743 176.300 -0.149 0.000 0.936 669 R CA 0.920 56.949 56.100 -0.119 0.000 1.089 669 R CB 0.479 30.682 30.300 -0.162 0.000 1.348 669 R HN 0.650 nan 8.270 nan 0.000 0.536 670 G N -0.093 108.616 108.800 -0.152 0.000 2.176 670 G HA2 -0.169 3.601 3.960 -0.315 0.000 0.253 670 G HA3 -0.169 3.601 3.960 -0.315 0.000 0.253 670 G C 0.159 174.866 174.900 -0.323 0.000 0.979 670 G CA 0.047 45.054 45.100 -0.156 0.000 0.641 670 G HN 0.811 nan 8.290 nan 0.000 0.530 671 G N -2.364 106.078 108.800 -0.596 0.000 2.320 671 G HA2 0.535 4.306 3.960 -0.315 0.000 0.297 671 G HA3 0.535 4.306 3.960 -0.315 0.000 0.297 671 G C -0.964 173.486 174.900 -0.750 0.000 1.344 671 G CA 0.385 44.834 45.100 -1.085 0.000 0.851 671 G HN 1.820 nan 8.290 nan 0.000 0.567 672 C N 2.330 121.274 119.300 -0.593 0.000 2.982 672 C HA 0.660 4.931 4.460 -0.315 0.000 0.372 672 C C -2.488 172.399 174.990 -0.173 0.000 1.061 672 C CA -1.182 57.662 59.018 -0.290 0.000 1.309 672 C CB 0.859 28.447 27.740 -0.253 0.000 1.766 672 C HN 0.701 nan 8.230 nan 0.000 0.504 673 P HA 0.379 nan 4.420 nan 0.000 0.267 673 P C -0.626 176.566 177.300 -0.181 0.000 1.205 673 P CA 0.646 63.338 63.100 -0.680 0.000 0.765 673 P CB 1.066 32.151 31.700 -1.024 0.000 0.828 674 A N 2.470 125.262 122.820 -0.047 0.000 2.459 674 A HA 0.395 4.526 4.320 -0.315 0.000 0.296 674 A C -1.096 176.551 177.584 0.106 0.000 1.039 674 A CA -0.562 51.545 52.037 0.117 0.000 0.698 674 A CB 1.251 20.461 19.000 0.350 0.000 1.261 674 A HN 0.453 nan 8.150 nan 0.000 0.405 675 D N 2.078 122.526 120.400 0.080 0.000 2.467 675 D HA 0.152 4.602 4.640 -0.315 0.000 0.220 675 D C 0.824 177.262 176.300 0.229 0.000 1.103 675 D CA -0.501 53.580 54.000 0.135 0.000 0.886 675 D CB 0.293 41.122 40.800 0.048 0.000 1.025 675 D HN 0.585 nan 8.370 nan 0.000 0.514 676 W N 3.917 125.261 121.300 0.072 0.000 2.318 676 W HA -0.286 4.185 4.660 -0.315 0.000 0.313 676 W C 1.733 178.293 176.519 0.069 0.000 1.221 676 W CA 1.343 58.721 57.345 0.054 0.000 1.266 676 W CB -0.043 29.426 29.460 0.016 0.000 1.150 676 W HN 0.307 nan 8.180 nan 0.000 0.496 677 V N -0.466 119.762 119.914 0.524 0.000 2.380 677 V HA -0.332 3.599 4.120 -0.315 0.000 0.251 677 V C 1.595 177.812 176.094 0.207 0.000 1.063 677 V CA 2.186 64.731 62.300 0.409 0.000 1.055 677 V CB -0.958 31.110 31.823 0.408 0.000 0.657 677 V HN 0.329 nan 8.190 nan 0.000 0.455 678 W N -1.409 119.885 121.300 -0.009 0.000 2.630 678 W HA 0.220 4.689 4.660 -0.317 0.000 0.271 678 W C 2.203 178.623 176.519 -0.166 0.000 1.244 678 W CA 0.007 57.312 57.345 -0.065 0.000 1.353 678 W CB -0.106 29.337 29.460 -0.029 0.000 1.080 678 W HN 0.076 nan 8.180 nan 0.000 0.594 679 I N -0.055 120.496 120.570 -0.031 0.000 2.353 679 I HA -0.095 3.885 4.170 -0.315 0.000 0.248 679 I C 0.640 176.564 176.117 -0.321 0.000 1.119 679 I CA 0.847 61.998 61.300 -0.248 0.000 1.417 679 I CB -1.570 36.213 38.000 -0.361 0.000 1.078 679 I HN -0.414 nan 8.210 nan 0.000 0.421 680 V N 4.051 123.680 119.914 -0.474 0.000 2.485 680 V HA 0.060 3.991 4.120 -0.315 0.000 0.287 680 V C -1.875 174.033 176.094 -0.309 0.000 1.022 680 V CA -1.040 60.958 62.300 -0.504 0.000 1.067 680 V CB -0.038 31.224 31.823 -0.935 0.000 0.967 680 V HN 0.132 nan 8.190 nan 0.000 0.479 681 P HA 0.057 nan 4.420 nan 0.000 0.266 681 P C -1.797 175.360 177.300 -0.238 0.000 1.193 681 P CA -0.894 62.070 63.100 -0.227 0.000 0.770 681 P CB 0.042 31.609 31.700 -0.222 0.000 0.836 682 P HA -0.019 nan 4.420 nan 0.000 0.247 682 P C -0.059 177.120 177.300 -0.202 0.000 1.225 682 P CA 1.139 64.111 63.100 -0.212 0.000 0.768 682 P CB -0.049 31.522 31.700 -0.216 0.000 1.020 683 M N -5.050 114.394 119.600 -0.261 0.000 2.520 683 M HA 0.499 4.790 4.480 -0.315 0.000 0.283 683 M C -0.318 175.849 176.300 -0.222 0.000 1.237 683 M CA -0.637 54.523 55.300 -0.234 0.000 0.885 683 M CB 1.856 34.294 32.600 -0.271 0.000 1.727 683 M HN -0.374 nan 8.290 nan 0.000 0.468 684 S N 0.583 116.212 115.700 -0.119 0.000 3.533 684 S HA -0.187 4.094 4.470 -0.315 0.000 0.347 684 S C 1.142 175.703 174.600 -0.065 0.000 1.101 684 S CA 0.960 59.132 58.200 -0.047 0.000 1.009 684 S CB -1.936 61.309 63.200 0.073 0.000 0.916 684 S HN 1.234 nan 8.310 nan 0.000 0.496 685 G N 2.268 111.004 108.800 -0.108 0.000 2.681 685 G HA2 -0.370 3.401 3.960 -0.315 0.000 0.220 685 G HA3 -0.370 3.401 3.960 -0.315 0.000 0.220 685 G C 1.453 176.221 174.900 -0.220 0.000 1.210 685 G CA 1.708 46.753 45.100 -0.091 0.000 0.783 685 G HN 1.323 nan 8.290 nan 0.000 0.609 686 S N 0.728 116.027 115.700 -0.669 0.000 2.555 686 S HA 0.049 4.330 4.470 -0.315 0.000 0.230 686 S C 2.113 176.664 174.600 -0.082 0.000 0.978 686 S CA 0.991 58.671 58.200 -0.868 0.000 0.934 686 S CB -0.404 62.102 63.200 -1.158 0.000 0.766 686 S HN 0.766 nan 8.310 nan 0.000 0.533 687 I N 0.503 121.078 120.570 0.008 0.000 3.793 687 I HA 0.219 4.200 4.170 -0.315 0.000 0.315 687 I C 0.524 176.782 176.117 0.235 0.000 1.275 687 I CA -0.219 61.168 61.300 0.145 0.000 1.214 687 I CB -0.639 37.446 38.000 0.142 0.000 1.018 687 I HN 0.212 nan 8.210 nan 0.000 0.439 688 T N -1.299 113.382 114.554 0.211 0.000 2.902 688 T HA 0.433 4.594 4.350 -0.315 0.000 0.283 688 T C -1.484 173.387 174.700 0.285 0.000 1.009 688 T CA -1.892 60.346 62.100 0.229 0.000 1.051 688 T CB 1.705 70.654 68.868 0.134 0.000 0.999 688 T HN -0.080 nan 8.240 nan 0.000 0.474 689 P HA -0.076 nan 4.420 nan 0.000 0.221 689 P C 1.787 179.288 177.300 0.335 0.000 1.150 689 P CA 0.944 64.240 63.100 0.326 0.000 0.800 689 P CB -0.327 31.509 31.700 0.228 0.000 0.787 690 V N -3.808 116.249 119.914 0.239 0.000 2.720 690 V HA -0.190 3.741 4.120 -0.315 0.000 0.256 690 V C 2.350 178.524 176.094 0.134 0.000 1.082 690 V CA 1.155 63.564 62.300 0.181 0.000 1.101 690 V CB -2.256 29.605 31.823 0.064 0.000 0.693 690 V HN -0.114 nan 8.190 nan 0.000 0.479 691 F N 1.750 121.683 119.950 -0.029 0.000 2.161 691 F HA -0.152 4.185 4.527 -0.316 0.000 0.300 691 F C 2.451 178.373 175.800 0.203 0.000 1.089 691 F CA 2.196 60.187 58.000 -0.016 0.000 1.282 691 F CB -0.228 38.641 39.000 -0.219 0.000 1.010 691 F HN 0.276 nan 8.300 nan 0.000 0.485 692 H N -1.014 118.384 119.070 0.546 0.000 2.539 692 H HA 0.098 4.465 4.556 -0.315 0.000 0.267 692 H C 0.293 175.863 175.328 0.403 0.000 0.982 692 H CA 0.179 56.504 56.048 0.461 0.000 1.146 692 H CB -0.160 29.855 29.762 0.422 0.000 1.382 692 H HN 0.247 nan 8.280 nan 0.000 0.577 693 Q N 2.109 122.183 119.800 0.456 0.000 2.331 693 Q HA 0.134 4.285 4.340 -0.315 0.000 0.257 693 Q C -0.525 175.706 176.000 0.385 0.000 0.957 693 Q CA -0.325 55.696 55.803 0.363 0.000 0.923 693 Q CB 0.614 29.535 28.738 0.306 0.000 1.212 693 Q HN 0.238 nan 8.270 nan 0.000 0.443 694 E N 3.580 123.952 120.200 0.288 0.000 2.392 694 E HA 0.226 4.386 4.350 -0.315 0.000 0.264 694 E C -0.482 176.253 176.600 0.226 0.000 1.024 694 E CA 0.343 56.875 56.400 0.220 0.000 0.903 694 E CB 0.778 30.592 29.700 0.189 0.000 0.963 694 E HN 0.608 nan 8.360 nan 0.000 0.432 695 M N 2.321 122.062 119.600 0.235 0.000 2.550 695 M HA 0.419 4.710 4.480 -0.315 0.000 0.292 695 M C -1.097 175.326 176.300 0.205 0.000 1.221 695 M CA -0.701 54.758 55.300 0.264 0.000 0.873 695 M CB 1.800 34.611 32.600 0.352 0.000 1.727 695 M HN 0.228 nan 8.290 nan 0.000 0.459 696 L N 1.590 122.950 121.223 0.229 0.000 2.333 696 L HA 0.506 4.657 4.340 -0.315 0.000 0.280 696 L C -0.586 176.391 176.870 0.179 0.000 1.004 696 L CA -0.422 54.553 54.840 0.225 0.000 0.820 696 L CB 1.650 43.891 42.059 0.302 0.000 1.247 696 L HN 0.707 nan 8.230 nan 0.000 0.416 697 N N 3.133 121.922 118.700 0.150 0.000 2.424 697 N HA 0.513 5.063 4.740 -0.315 0.000 0.271 697 N C -1.658 173.935 175.510 0.138 0.000 0.985 697 N CA -0.415 52.657 53.050 0.037 0.000 0.921 697 N CB 1.094 39.610 38.487 0.049 0.000 1.149 697 N HN 0.484 nan 8.380 nan 0.000 0.492 698 Y N 0.270 120.587 120.300 0.028 0.000 2.625 698 Y HA 0.524 4.885 4.550 -0.315 0.000 0.338 698 Y C -1.167 174.733 175.900 0.000 0.000 1.123 698 Y CA -1.377 56.736 58.100 0.021 0.000 1.046 698 Y CB 0.884 39.371 38.460 0.045 0.000 1.299 698 Y HN 0.160 nan 8.280 nan 0.000 0.464 699 R N 2.266 122.862 120.500 0.160 0.000 2.338 699 R HA 0.681 4.832 4.340 -0.315 0.000 0.317 699 R C -1.427 174.925 176.300 0.088 0.000 0.968 699 R CA -0.717 55.414 56.100 0.052 0.000 0.849 699 R CB 1.661 31.974 30.300 0.022 0.000 1.128 699 R HN 0.674 nan 8.270 nan 0.000 0.448 700 L N 1.657 122.901 121.223 0.035 0.000 2.333 700 L HA 0.557 4.708 4.340 -0.315 0.000 0.269 700 L C 0.407 177.274 176.870 -0.006 0.000 1.010 700 L CA -0.939 53.925 54.840 0.041 0.000 0.818 700 L CB 2.310 44.394 42.059 0.042 0.000 1.306 700 L HN 0.673 nan 8.230 nan 0.000 0.430 701 T N -1.174 113.387 114.554 0.012 0.000 2.918 701 T HA 0.595 4.756 4.350 -0.315 0.000 0.286 701 T C -2.673 172.055 174.700 0.047 0.000 1.026 701 T CA -2.280 59.818 62.100 -0.004 0.000 1.031 701 T CB 1.676 70.548 68.868 0.006 0.000 1.046 701 T HN 0.190 nan 8.240 nan 0.000 0.479 702 P HA 0.302 nan 4.420 nan 0.000 0.268 702 P C -0.529 176.666 177.300 -0.175 0.000 1.208 702 P CA -0.092 62.949 63.100 -0.097 0.000 0.777 702 P CB 0.478 32.108 31.700 -0.117 0.000 0.875 703 S N 0.335 115.879 115.700 -0.262 0.000 2.596 703 S HA 0.635 4.915 4.470 -0.315 0.000 0.270 703 S C -1.403 172.950 174.600 -0.411 0.000 1.155 703 S CA -0.840 57.184 58.200 -0.293 0.000 0.827 703 S CB 0.727 63.837 63.200 -0.151 0.000 1.130 703 S HN 0.125 nan 8.310 nan 0.000 0.467 704 F N 1.320 121.184 119.950 -0.143 0.000 2.415 704 F HA 0.605 4.942 4.527 -0.316 0.000 0.348 704 F C 0.811 176.481 175.800 -0.217 0.000 1.119 704 F CA -0.274 57.637 58.000 -0.149 0.000 1.069 704 F CB 1.410 40.296 39.000 -0.189 0.000 1.124 704 F HN 0.500 nan 8.300 nan 0.000 0.472 705 E N 2.433 122.629 120.200 -0.007 0.000 2.336 705 E HA 0.292 4.453 4.350 -0.315 0.000 0.267 705 E C -1.164 175.372 176.600 -0.106 0.000 0.906 705 E CA -0.872 55.448 56.400 -0.134 0.000 0.781 705 E CB 2.147 31.818 29.700 -0.048 0.000 1.261 705 E HN 0.483 nan 8.360 nan 0.000 0.436 706 Y N 0.756 121.066 120.300 0.016 0.000 2.298 706 Y HA 0.185 4.545 4.550 -0.317 0.000 0.329 706 Y C 1.016 176.906 175.900 -0.018 0.000 1.293 706 Y CA -0.187 57.911 58.100 -0.004 0.000 1.388 706 Y CB 0.942 39.389 38.460 -0.021 0.000 1.309 706 Y HN 0.305 nan 8.280 nan 0.000 0.544 707 Q N -0.012 119.869 119.800 0.134 0.000 2.435 707 Q HA 0.519 4.670 4.340 -0.315 0.000 0.282 707 Q C -3.168 172.794 176.000 -0.063 0.000 1.020 707 Q CA -2.441 53.376 55.803 0.022 0.000 0.820 707 Q CB 1.551 30.290 28.738 0.002 0.000 1.436 707 Q HN 0.285 nan 8.270 nan 0.000 0.395 708 P HA 0.049 nan 4.420 nan 0.000 0.265 708 P C -0.895 176.196 177.300 -0.347 0.000 1.193 708 P CA 0.129 63.115 63.100 -0.189 0.000 0.765 708 P CB 0.372 31.982 31.700 -0.150 0.000 0.823 709 D N 4.510 124.597 120.400 -0.523 0.000 2.472 709 D HA -0.048 4.403 4.640 -0.315 0.000 0.237 709 D C -1.011 174.692 176.300 -0.995 0.000 1.141 709 D CA -0.725 52.681 54.000 -0.990 0.000 0.875 709 D CB 0.461 40.274 40.800 -1.645 0.000 1.192 709 D HN 0.288 nan 8.370 nan 0.000 0.450 710 P HA -0.140 nan 4.420 nan 0.000 0.217 710 P C 1.361 178.130 177.300 -0.885 0.000 1.150 710 P CA 1.185 63.684 63.100 -1.002 0.000 0.832 710 P CB -0.191 30.612 31.700 -1.495 0.000 0.787 711 W N 0.635 121.391 121.300 -0.906 0.000 2.848 711 W HA 0.098 4.565 4.660 -0.322 0.000 0.241 711 W C 0.715 177.232 176.519 -0.003 0.000 1.289 711 W CA 0.183 57.327 57.345 -0.334 0.000 1.396 711 W CB -1.936 27.472 29.460 -0.088 0.000 1.138 711 W HN -0.129 nan 8.180 nan 0.000 0.677 712 N N -0.081 118.546 118.700 -0.122 0.000 2.204 712 N HA 0.096 4.646 4.740 -0.315 0.000 0.219 712 N C 0.294 175.799 175.510 -0.007 0.000 1.151 712 N CA 0.722 53.785 53.050 0.022 0.000 0.867 712 N CB 0.808 39.255 38.487 -0.067 0.000 1.043 712 N HN 0.184 nan 8.380 nan 0.000 0.516 713 T N -2.095 112.452 114.554 -0.012 0.000 3.123 713 T HA -0.003 4.158 4.350 -0.315 0.000 0.266 713 T C -0.080 174.670 174.700 0.083 0.000 0.873 713 T CA -0.281 61.823 62.100 0.008 0.000 0.854 713 T CB 0.593 69.422 68.868 -0.065 0.000 1.254 713 T HN 0.173 nan 8.240 nan 0.000 0.570 714 H N 3.535 122.606 119.070 0.002 0.000 2.848 714 H HA 0.413 4.781 4.556 -0.313 0.000 0.317 714 H C -0.019 175.351 175.328 0.069 0.000 1.046 714 H CA -0.441 55.603 56.048 -0.006 0.000 1.470 714 H CB 0.542 30.294 29.762 -0.016 0.000 1.483 714 H HN 0.094 nan 8.280 nan 0.000 0.548 715 V N 4.157 123.831 119.914 -0.399 0.000 2.320 715 V HA 0.270 4.201 4.120 -0.315 0.000 0.265 715 V C -0.182 175.605 176.094 -0.511 0.000 1.048 715 V CA -1.095 61.056 62.300 -0.248 0.000 0.865 715 V CB -0.792 30.969 31.823 -0.104 0.000 1.043 715 V HN 0.576 nan 8.190 nan 0.000 0.474 716 W N 0.000 121.043 121.300 -0.428 0.000 2.388 716 W HA 0.000 4.468 4.660 -0.320 0.000 0.303 716 W CA 0.000 57.178 57.345 -0.278 0.000 1.226 716 W CB 0.000 29.411 29.460 -0.082 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535