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 1zzq_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.225 176.300 -0.125 0.000 0.893 299 R CA 0.000 56.105 56.100 0.007 0.000 0.921 299 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 300 F N 2.634 122.649 119.950 0.109 0.000 2.359 300 F HA 0.450 4.638 4.527 -0.565 0.000 0.370 300 F C -0.055 175.802 175.800 0.095 0.000 1.077 300 F CA -0.629 57.448 58.000 0.128 0.000 1.136 300 F CB 1.166 40.202 39.000 0.061 0.000 1.387 300 F HN -0.138 nan 8.300 nan 0.000 0.468 301 L N 3.356 124.684 121.223 0.176 0.000 2.452 301 L HA 0.350 4.351 4.340 -0.565 0.000 0.267 301 L C 0.162 177.093 176.870 0.102 0.000 1.188 301 L CA -0.275 54.596 54.840 0.051 0.000 0.821 301 L CB 0.711 42.676 42.059 -0.157 0.000 1.102 301 L HN 0.445 nan 8.230 nan 0.000 0.470 302 K N 1.329 121.766 120.400 0.061 0.000 2.316 302 K HA 0.674 4.654 4.320 -0.565 0.000 0.251 302 K C -1.414 175.193 176.600 0.011 0.000 0.934 302 K CA -0.753 55.558 56.287 0.040 0.000 0.802 302 K CB 2.684 35.193 32.500 0.015 0.000 1.171 302 K HN 0.205 nan 8.250 nan 0.000 0.426 303 V N 2.709 122.598 119.914 -0.042 0.000 2.540 303 V HA 0.344 4.125 4.120 -0.565 0.000 0.302 303 V C -0.602 175.418 176.094 -0.123 0.000 1.035 303 V CA -0.804 61.464 62.300 -0.053 0.000 0.873 303 V CB 1.775 33.563 31.823 -0.057 0.000 0.992 303 V HN 0.672 nan 8.190 nan 0.000 0.428 304 K N 3.902 124.240 120.400 -0.104 0.000 2.259 304 K HA 0.445 4.426 4.320 -0.565 0.000 0.252 304 K C -0.656 175.826 176.600 -0.197 0.000 0.936 304 K CA -0.711 55.429 56.287 -0.245 0.000 0.810 304 K CB 1.539 33.750 32.500 -0.482 0.000 1.143 304 K HN 0.685 nan 8.250 nan 0.000 0.427 305 N N 4.050 122.632 118.700 -0.197 0.000 2.457 305 N HA 0.094 4.495 4.740 -0.565 0.000 0.250 305 N C -0.399 175.050 175.510 -0.101 0.000 0.982 305 N CA -0.359 52.680 53.050 -0.018 0.000 0.941 305 N CB 0.456 38.955 38.487 0.020 0.000 1.120 305 N HN 0.668 nan 8.380 nan 0.000 0.505 306 W N 2.090 123.465 121.300 0.125 0.000 2.961 306 W HA 0.130 4.451 4.660 -0.565 0.000 0.240 306 W C 1.910 178.482 176.519 0.089 0.000 1.305 306 W CA -0.185 57.228 57.345 0.113 0.000 1.465 306 W CB 0.342 29.891 29.460 0.148 0.000 1.135 306 W HN 0.640 nan 8.180 nan 0.000 0.688 307 E N -0.440 119.877 120.200 0.195 0.000 2.244 307 E HA -0.079 3.932 4.350 -0.565 0.000 0.196 307 E C 1.783 178.392 176.600 0.014 0.000 0.939 307 E CA 1.537 57.962 56.400 0.042 0.000 0.884 307 E CB 0.224 29.882 29.700 -0.070 0.000 0.850 307 E HN 0.216 nan 8.360 nan 0.000 0.481 308 T N -2.476 112.083 114.554 0.009 0.000 3.044 308 T HA 0.131 4.142 4.350 -0.565 0.000 0.260 308 T C 0.452 175.119 174.700 -0.056 0.000 1.019 308 T CA 0.294 62.383 62.100 -0.019 0.000 0.921 308 T CB 0.413 69.274 68.868 -0.011 0.000 1.053 308 T HN 0.011 nan 8.240 nan 0.000 0.533 309 D N 0.158 120.499 120.400 -0.098 0.000 2.880 309 D HA -0.141 4.160 4.640 -0.565 0.000 0.198 309 D C 0.105 176.300 176.300 -0.175 0.000 1.059 309 D CA 0.662 54.558 54.000 -0.173 0.000 1.019 309 D CB -1.701 39.025 40.800 -0.123 0.000 1.112 309 D HN 0.440 nan 8.370 nan 0.000 0.424 310 V N 1.230 121.066 119.914 -0.129 0.000 2.617 310 V HA 0.072 3.853 4.120 -0.565 0.000 0.304 310 V C 0.898 176.894 176.094 -0.165 0.000 1.040 310 V CA 0.267 62.493 62.300 -0.123 0.000 1.149 310 V CB 1.480 33.247 31.823 -0.092 0.000 0.914 310 V HN -0.047 nan 8.190 nan 0.000 0.487 311 V N 6.876 126.696 119.914 -0.157 0.000 2.495 311 V HA 0.535 4.316 4.120 -0.565 0.000 0.298 311 V C -0.167 175.826 176.094 -0.169 0.000 1.031 311 V CA -0.552 61.646 62.300 -0.170 0.000 0.871 311 V CB 1.748 33.483 31.823 -0.146 0.000 0.988 311 V HN 0.629 nan 8.190 nan 0.000 0.432 312 L N 3.280 124.360 121.223 -0.237 0.000 2.362 312 L HA 0.639 4.639 4.340 -0.565 0.000 0.271 312 L C -0.023 176.758 176.870 -0.148 0.000 1.002 312 L CA -0.422 54.240 54.840 -0.297 0.000 0.818 312 L CB 2.449 44.037 42.059 -0.784 0.000 1.298 312 L HN 0.522 nan 8.230 nan 0.000 0.420 313 T N 0.493 115.079 114.554 0.053 0.000 2.829 313 T HA 0.213 4.224 4.350 -0.565 0.000 0.282 313 T C -0.747 174.192 174.700 0.397 0.000 0.990 313 T CA -0.351 61.860 62.100 0.185 0.000 1.028 313 T CB 1.372 70.335 68.868 0.159 0.000 0.951 313 T HN 0.446 nan 8.240 nan 0.000 0.460 314 D N 1.812 122.447 120.400 0.390 0.000 2.381 314 D HA 0.252 4.553 4.640 -0.565 0.000 0.235 314 D C 0.795 177.262 176.300 0.279 0.000 1.068 314 D CA -0.401 53.828 54.000 0.381 0.000 0.832 314 D CB 1.593 42.642 40.800 0.415 0.000 1.101 314 D HN 0.632 nan 8.370 nan 0.000 0.515 315 T N 0.987 115.609 114.554 0.114 0.000 2.969 315 T HA 0.055 4.066 4.350 -0.565 0.000 0.250 315 T C 2.070 176.611 174.700 -0.265 0.000 1.021 315 T CA -0.253 61.787 62.100 -0.100 0.000 1.003 315 T CB 0.069 68.933 68.868 -0.006 0.000 1.040 315 T HN 0.335 nan 8.240 nan 0.000 0.492 316 L N 2.395 123.527 121.223 -0.151 0.000 2.079 316 L HA -0.184 3.817 4.340 -0.565 0.000 0.210 316 L C 3.041 179.705 176.870 -0.343 0.000 1.081 316 L CA 2.208 56.946 54.840 -0.170 0.000 0.752 316 L CB -0.563 41.464 42.059 -0.053 0.000 0.896 316 L HN 0.594 nan 8.230 nan 0.000 0.433 317 H N -0.451 118.236 119.070 -0.639 0.000 2.518 317 H HA -0.180 4.037 4.556 -0.565 0.000 0.292 317 H C 1.892 176.869 175.328 -0.585 0.000 1.068 317 H CA 0.948 56.282 56.048 -1.191 0.000 1.275 317 H CB -0.657 28.334 29.762 -1.285 0.000 1.375 317 H HN 0.417 nan 8.280 nan 0.000 0.563 318 L N 0.436 121.050 121.223 -1.015 0.000 2.551 318 L HA -0.041 3.960 4.340 -0.565 0.000 0.228 318 L C 2.019 178.671 176.870 -0.364 0.000 1.153 318 L CA 0.780 55.199 54.840 -0.702 0.000 0.851 318 L CB -0.078 41.565 42.059 -0.693 0.000 0.959 318 L HN 0.218 nan 8.230 nan 0.000 0.451 319 K N -0.852 119.373 120.400 -0.293 0.000 2.361 319 K HA 0.069 4.050 4.320 -0.565 0.000 0.194 319 K C 1.074 177.619 176.600 -0.093 0.000 1.032 319 K CA -0.106 56.088 56.287 -0.155 0.000 1.048 319 K CB 0.454 32.887 32.500 -0.111 0.000 0.842 319 K HN 0.056 nan 8.250 nan 0.000 0.526 320 S N 0.730 116.366 115.700 -0.106 0.000 2.558 320 S HA -0.034 4.097 4.470 -0.565 0.000 0.287 320 S C 0.829 175.420 174.600 -0.014 0.000 1.321 320 S CA 0.249 58.442 58.200 -0.010 0.000 1.048 320 S CB 0.593 63.803 63.200 0.017 0.000 0.844 320 S HN 0.294 nan 8.310 nan 0.000 0.512 321 T N 4.097 118.660 114.554 0.015 0.000 3.125 321 T HA 0.268 4.279 4.350 -0.565 0.000 0.252 321 T C 0.608 175.318 174.700 0.018 0.000 0.981 321 T CA -0.378 61.727 62.100 0.008 0.000 1.069 321 T CB -0.293 68.580 68.868 0.009 0.000 1.091 321 T HN 0.527 nan 8.240 nan 0.000 0.460 322 L N 2.117 123.356 121.223 0.027 0.000 2.482 322 L HA 0.278 4.279 4.340 -0.565 0.000 0.273 322 L C 0.387 177.278 176.870 0.035 0.000 1.228 322 L CA -0.146 54.710 54.840 0.026 0.000 0.827 322 L CB 0.165 42.237 42.059 0.022 0.000 1.099 322 L HN 0.250 nan 8.230 nan 0.000 0.494 323 E N -0.254 119.964 120.200 0.030 0.000 2.343 323 E HA 0.077 4.088 4.350 -0.565 0.000 0.269 323 E C 0.631 177.255 176.600 0.039 0.000 1.047 323 E CA 0.055 56.475 56.400 0.034 0.000 0.874 323 E CB 1.193 30.910 29.700 0.029 0.000 1.033 323 E HN 0.704 nan 8.360 nan 0.000 0.409 324 T N -0.755 113.826 114.554 0.045 0.000 3.051 324 T HA 0.195 4.206 4.350 -0.565 0.000 0.255 324 T C 1.415 176.140 174.700 0.042 0.000 1.085 324 T CA 0.408 62.537 62.100 0.047 0.000 1.109 324 T CB 0.168 69.071 68.868 0.058 0.000 0.921 324 T HN 0.750 nan 8.240 nan 0.000 0.488 325 G N 0.271 109.094 108.800 0.039 0.000 2.254 325 G HA2 -0.228 3.393 3.960 -0.565 0.000 0.225 325 G HA3 -0.228 3.393 3.960 -0.565 0.000 0.225 325 G C 0.333 175.256 174.900 0.039 0.000 1.003 325 G CA -0.196 44.927 45.100 0.039 0.000 0.622 325 G HN 0.740 nan 8.290 nan 0.000 0.507 326 C N 1.291 120.614 119.300 0.038 0.000 2.403 326 C HA 0.934 5.055 4.460 -0.565 0.000 0.361 326 C C 1.008 176.018 174.990 0.033 0.000 1.274 326 C CA 0.605 59.644 59.018 0.036 0.000 2.433 326 C CB 1.046 28.804 27.740 0.031 0.000 2.323 326 C HN 1.083 nan 8.230 nan 0.000 0.614 327 T N -1.861 112.712 114.554 0.032 0.000 2.778 327 T HA 0.382 4.393 4.350 -0.565 0.000 0.293 327 T C 0.153 174.848 174.700 -0.009 0.000 1.144 327 T CA -0.446 61.670 62.100 0.028 0.000 1.010 327 T CB 1.083 69.992 68.868 0.068 0.000 1.325 327 T HN 0.485 nan 8.240 nan 0.000 0.515 328 E N -0.315 119.844 120.200 -0.068 0.000 2.338 328 E HA -0.030 3.981 4.350 -0.565 0.000 0.197 328 E C 1.558 178.008 176.600 -0.249 0.000 1.007 328 E CA 1.130 57.424 56.400 -0.176 0.000 0.849 328 E CB -0.172 29.368 29.700 -0.265 0.000 0.774 328 E HN 0.574 nan 8.360 nan 0.000 0.506 329 H N -1.261 117.813 119.070 0.006 0.000 2.582 329 H HA 0.351 4.568 4.556 -0.565 0.000 0.269 329 H C 0.260 175.591 175.328 0.004 0.000 0.962 329 H CA 0.335 56.386 56.048 0.005 0.000 1.230 329 H CB 1.044 30.809 29.762 0.006 0.000 1.445 329 H HN 0.103 nan 8.280 nan 0.000 0.528 330 I N 0.482 121.115 120.570 0.106 0.000 2.644 330 I HA 0.161 3.992 4.170 -0.565 0.000 0.291 330 I C -1.105 175.037 176.117 0.041 0.000 1.180 330 I CA -0.678 60.662 61.300 0.067 0.000 1.040 330 I CB 2.074 40.115 38.000 0.067 0.000 1.255 330 I HN 0.008 nan 8.210 nan 0.000 0.422 331 C N 7.813 127.130 119.300 0.028 0.000 2.330 331 C HA 0.553 4.674 4.460 -0.565 0.000 0.344 331 C C 0.727 175.735 174.990 0.030 0.000 1.273 331 C CA -0.460 58.572 59.018 0.022 0.000 1.879 331 C CB 0.438 28.183 27.740 0.007 0.000 2.376 331 C HN 0.828 nan 8.230 nan 0.000 0.534 332 M N 5.081 124.703 119.600 0.037 0.000 2.685 332 M HA 0.207 4.348 4.480 -0.565 0.000 0.355 332 M C 1.690 178.024 176.300 0.057 0.000 1.197 332 M CA -0.034 55.293 55.300 0.045 0.000 0.947 332 M CB 0.104 32.731 32.600 0.045 0.000 1.346 332 M HN 0.972 nan 8.290 nan 0.000 0.516 333 G N 1.297 110.129 108.800 0.054 0.000 2.479 333 G HA2 -0.199 3.422 3.960 -0.565 0.000 0.220 333 G HA3 -0.199 3.422 3.960 -0.565 0.000 0.220 333 G C 1.396 176.363 174.900 0.111 0.000 1.115 333 G CA 1.462 46.606 45.100 0.074 0.000 0.757 333 G HN 0.584 nan 8.290 nan 0.000 0.560 334 S N -0.497 115.264 115.700 0.101 0.000 2.557 334 S HA 0.373 4.504 4.470 -0.565 0.000 0.223 334 S C 0.575 175.253 174.600 0.130 0.000 0.969 334 S CA -0.626 57.651 58.200 0.130 0.000 0.927 334 S CB 0.186 63.446 63.200 0.099 0.000 0.806 334 S HN -0.010 nan 8.310 nan 0.000 0.489 335 I N 2.756 123.392 120.570 0.109 0.000 2.416 335 I HA 0.224 4.055 4.170 -0.565 0.000 0.288 335 I C 1.636 177.829 176.117 0.127 0.000 1.051 335 I CA -0.152 61.206 61.300 0.097 0.000 1.375 335 I CB 0.385 38.426 38.000 0.069 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.516 336 M N 5.844 125.522 119.600 0.130 0.000 2.132 336 M HA -0.054 4.087 4.480 -0.565 0.000 0.263 336 M C 0.362 176.706 176.300 0.074 0.000 1.065 336 M CA 1.758 57.151 55.300 0.156 0.000 1.122 336 M CB -0.076 32.602 32.600 0.130 0.000 1.365 336 M HN 0.385 nan 8.290 nan 0.000 0.411 337 L N 0.404 121.643 121.223 0.026 0.000 2.470 337 L HA 0.382 4.383 4.340 -0.565 0.000 0.253 337 L C -2.231 174.662 176.870 0.039 0.000 1.163 337 L CA -1.617 53.229 54.840 0.010 0.000 0.932 337 L CB 0.045 42.053 42.059 -0.085 0.000 1.213 337 L HN -0.017 nan 8.230 nan 0.000 0.485 351 K N 0.766 121.195 120.400 0.049 0.000 2.152 351 K HA -0.126 3.855 4.320 -0.565 0.000 0.206 351 K C 1.201 177.849 176.600 0.080 0.000 1.048 351 K CA 1.404 57.730 56.287 0.065 0.000 0.933 351 K CB 0.059 32.585 32.500 0.043 0.000 0.721 351 K HN 0.507 nan 8.250 nan 0.000 0.447 352 D N 0.945 121.381 120.400 0.061 0.000 2.149 352 D HA -0.123 4.178 4.640 -0.565 0.000 0.201 352 D C 1.938 178.286 176.300 0.080 0.000 0.972 352 D CA 1.164 55.204 54.000 0.067 0.000 0.835 352 D CB 0.102 40.928 40.800 0.043 0.000 0.966 352 D HN 0.351 nan 8.370 nan 0.000 0.476 353 Q N 0.024 119.863 119.800 0.065 0.000 2.137 353 Q HA -0.054 3.947 4.340 -0.565 0.000 0.198 353 Q C 2.174 178.215 176.000 0.068 0.000 0.960 353 Q CA 0.377 56.214 55.803 0.057 0.000 0.847 353 Q CB 0.036 28.799 28.738 0.040 0.000 0.915 353 Q HN 0.120 nan 8.270 nan 0.000 0.448 354 L N 0.119 121.396 121.223 0.090 0.000 2.027 354 L HA -0.125 3.876 4.340 -0.565 0.000 0.206 354 L C 2.038 178.973 176.870 0.108 0.000 1.074 354 L CA 1.590 56.496 54.840 0.111 0.000 0.745 354 L CB -0.579 41.566 42.059 0.143 0.000 0.898 354 L HN 0.132 nan 8.230 nan 0.000 0.433 355 F N 1.677 121.633 119.950 0.010 0.000 2.126 355 F HA -0.092 4.096 4.527 -0.565 0.000 0.299 355 F C -0.544 175.255 175.800 -0.003 0.000 1.096 355 F CA 1.619 59.603 58.000 -0.026 0.000 1.255 355 F CB -1.622 37.355 39.000 -0.038 0.000 0.997 355 F HN 0.191 nan 8.300 nan 0.000 0.479 356 P HA -0.194 nan 4.420 nan 0.000 0.216 356 P C 2.126 179.341 177.300 -0.141 0.000 1.150 356 P CA 1.709 64.737 63.100 -0.122 0.000 0.837 356 P CB -0.223 31.485 31.700 0.014 0.000 0.786 357 L N -0.423 120.759 121.223 -0.069 0.000 2.017 357 L HA -0.135 3.866 4.340 -0.565 0.000 0.208 357 L C 2.853 179.721 176.870 -0.004 0.000 1.073 357 L CA 1.672 56.505 54.840 -0.012 0.000 0.745 357 L CB -1.269 40.805 42.059 0.025 0.000 0.894 357 L HN -0.056 nan 8.230 nan 0.000 0.432 358 A N 0.003 122.770 122.820 -0.089 0.000 1.902 358 A HA -0.258 3.723 4.320 -0.565 0.000 0.217 358 A C 2.399 179.883 177.584 -0.165 0.000 1.181 358 A CA 1.990 53.976 52.037 -0.086 0.000 0.623 358 A CB -0.455 18.310 19.000 -0.392 0.000 0.818 358 A HN 0.331 nan 8.150 nan 0.000 0.443 359 K N -0.199 119.921 120.400 -0.467 0.000 2.026 359 K HA -0.221 3.760 4.320 -0.565 0.000 0.208 359 K C 2.115 178.660 176.600 -0.093 0.000 1.048 359 K CA 1.711 57.770 56.287 -0.380 0.000 0.929 359 K CB -0.214 31.956 32.500 -0.549 0.000 0.713 359 K HN 0.635 nan 8.250 nan 0.000 0.439 360 E N -0.304 119.869 120.200 -0.044 0.000 2.058 360 E HA -0.241 3.770 4.350 -0.565 0.000 0.194 360 E C 1.902 178.566 176.600 0.107 0.000 0.997 360 E CA 1.398 57.824 56.400 0.044 0.000 0.801 360 E CB -0.244 29.485 29.700 0.048 0.000 0.746 360 E HN 0.367 nan 8.360 nan 0.000 0.450 361 F N 1.312 121.268 119.950 0.010 0.000 2.084 361 F HA -0.113 4.075 4.527 -0.564 0.000 0.296 361 F C 1.980 177.825 175.800 0.076 0.000 1.111 361 F CA 1.409 59.445 58.000 0.060 0.000 1.224 361 F CB -0.436 38.609 39.000 0.076 0.000 0.991 361 F HN -0.005 nan 8.300 nan 0.000 0.471 362 L N 0.101 121.239 121.223 -0.142 0.000 2.079 362 L HA -0.241 3.760 4.340 -0.565 0.000 0.210 362 L C 2.175 178.982 176.870 -0.105 0.000 1.081 362 L CA 1.453 56.201 54.840 -0.153 0.000 0.752 362 L CB -0.925 41.180 42.059 0.076 0.000 0.896 362 L HN 0.136 nan 8.230 nan 0.000 0.433 363 D N -0.372 120.009 120.400 -0.031 0.000 2.097 363 D HA -0.236 4.065 4.640 -0.565 0.000 0.195 363 D C 2.181 178.502 176.300 0.035 0.000 0.989 363 D CA 1.169 55.203 54.000 0.056 0.000 0.827 363 D CB -0.101 40.864 40.800 0.276 0.000 0.966 363 D HN 0.220 nan 8.370 nan 0.000 0.456 364 Q N -0.737 119.031 119.800 -0.052 0.000 2.124 364 Q HA -0.176 3.825 4.340 -0.565 0.000 0.202 364 Q C 2.000 177.810 176.000 -0.317 0.000 0.977 364 Q CA 1.095 56.840 55.803 -0.097 0.000 0.850 364 Q CB -0.383 28.344 28.738 -0.019 0.000 0.901 364 Q HN 0.407 nan 8.270 nan 0.000 0.429 365 Y N -0.679 119.180 120.300 -0.735 0.000 2.114 365 Y HA -0.264 3.948 4.550 -0.564 0.000 0.284 365 Y C 1.517 176.932 175.900 -0.809 0.000 1.143 365 Y CA 1.868 59.260 58.100 -1.180 0.000 1.135 365 Y CB -0.559 37.106 38.460 -1.325 0.000 0.980 365 Y HN 0.197 nan 8.280 nan 0.000 0.499 366 Y N -0.662 119.228 120.300 -0.684 0.000 2.333 366 Y HA -0.200 4.011 4.550 -0.565 0.000 0.290 366 Y C 3.062 178.725 175.900 -0.395 0.000 1.144 366 Y CA 1.719 59.431 58.100 -0.647 0.000 1.228 366 Y CB -0.671 37.321 38.460 -0.780 0.000 0.985 366 Y HN 0.230 nan 8.280 nan 0.000 0.542 367 S N -0.533 115.103 115.700 -0.106 0.000 2.368 367 S HA -0.195 3.936 4.470 -0.565 0.000 0.224 367 S C 2.352 176.861 174.600 -0.151 0.000 1.029 367 S CA 1.467 59.660 58.200 -0.012 0.000 0.988 367 S CB -0.625 62.563 63.200 -0.021 0.000 0.838 367 S HN 0.597 nan 8.310 nan 0.000 0.462 368 S N 2.130 117.664 115.700 -0.277 0.000 2.399 368 S HA -0.069 4.062 4.470 -0.565 0.000 0.231 368 S C 1.665 176.116 174.600 -0.249 0.000 1.022 368 S CA 1.164 59.237 58.200 -0.211 0.000 0.983 368 S CB -1.018 62.074 63.200 -0.179 0.000 0.803 368 S HN 0.816 nan 8.310 nan 0.000 0.480 369 I N -2.154 118.156 120.570 -0.435 0.000 3.855 369 I HA 0.420 4.251 4.170 -0.565 0.000 0.327 369 I C -0.063 175.942 176.117 -0.186 0.000 1.359 369 I CA -0.589 60.502 61.300 -0.349 0.000 1.142 369 I CB -0.693 36.974 38.000 -0.554 0.000 1.041 369 I HN -0.002 nan 8.210 nan 0.000 0.403 370 K N 2.147 122.475 120.400 -0.121 0.000 3.150 370 K HA -0.136 3.845 4.320 -0.565 0.000 0.267 370 K C -0.138 176.466 176.600 0.005 0.000 1.028 370 K CA 0.462 56.726 56.287 -0.038 0.000 0.753 370 K CB -1.017 31.463 32.500 -0.032 0.000 1.288 370 K HN 0.575 nan 8.250 nan 0.000 0.473 371 R N 0.111 120.635 120.500 0.040 0.000 2.559 371 R HA 0.097 4.098 4.340 -0.565 0.000 0.448 371 R C -0.472 175.931 176.300 0.171 0.000 0.953 371 R CA -0.449 55.715 56.100 0.106 0.000 1.086 371 R CB 0.143 30.523 30.300 0.132 0.000 1.491 371 R HN 0.143 nan 8.270 nan 0.000 0.597 372 F N 1.434 121.411 119.950 0.045 0.000 2.538 372 F HA 0.262 4.450 4.527 -0.565 0.000 0.371 372 F C 1.456 177.364 175.800 0.181 0.000 1.087 372 F CA 1.953 60.025 58.000 0.120 0.000 1.250 372 F CB 0.774 39.797 39.000 0.039 0.000 1.110 372 F HN 0.545 nan 8.300 nan 0.000 0.570 373 G N 3.013 111.696 108.800 -0.196 0.000 2.179 373 G HA2 -0.306 3.315 3.960 -0.565 0.000 0.260 373 G HA3 -0.306 3.315 3.960 -0.565 0.000 0.260 373 G C 0.365 175.171 174.900 -0.157 0.000 0.977 373 G CA 0.359 45.305 45.100 -0.257 0.000 0.641 373 G HN 1.169 nan 8.290 nan 0.000 0.533 374 S N -0.412 115.246 115.700 -0.069 0.000 2.596 374 S HA 0.460 4.591 4.470 -0.565 0.000 0.260 374 S C 1.410 175.933 174.600 -0.129 0.000 1.336 374 S CA 0.686 58.851 58.200 -0.059 0.000 0.993 374 S CB 1.601 64.805 63.200 0.006 0.000 0.923 374 S HN 0.503 nan 8.310 nan 0.000 0.567 375 K N 0.494 120.840 120.400 -0.090 0.000 2.057 375 K HA -0.082 3.899 4.320 -0.565 0.000 0.206 375 K C 2.296 178.826 176.600 -0.116 0.000 1.050 375 K CA 1.183 57.409 56.287 -0.102 0.000 0.935 375 K CB -0.915 31.549 32.500 -0.059 0.000 0.715 375 K HN 0.751 nan 8.250 nan 0.000 0.439 376 A N 0.864 123.640 122.820 -0.074 0.000 1.883 376 A HA -0.263 3.718 4.320 -0.565 0.000 0.217 376 A C 2.049 179.469 177.584 -0.274 0.000 1.186 376 A CA 1.963 53.970 52.037 -0.051 0.000 0.624 376 A CB -1.099 17.959 19.000 0.097 0.000 0.822 376 A HN 0.668 nan 8.150 nan 0.000 0.444 377 H N -1.427 117.220 119.070 -0.704 0.000 2.290 377 H HA -0.164 4.053 4.556 -0.565 0.000 0.298 377 H C 2.071 176.997 175.328 -0.669 0.000 1.087 377 H CA 1.666 56.929 56.048 -1.310 0.000 1.291 377 H CB -0.083 29.100 29.762 -0.964 0.000 1.369 377 H HN 0.337 nan 8.280 nan 0.000 0.492 378 M N 0.954 120.288 119.600 -0.443 0.000 2.117 378 M HA -0.145 3.996 4.480 -0.565 0.000 0.262 378 M C 1.745 177.928 176.300 -0.196 0.000 1.065 378 M CA 1.157 56.242 55.300 -0.358 0.000 1.114 378 M CB -0.856 31.568 32.600 -0.293 0.000 1.361 378 M HN 0.344 nan 8.290 nan 0.000 0.408 379 D N -0.132 120.178 120.400 -0.151 0.000 2.092 379 D HA -0.174 4.127 4.640 -0.565 0.000 0.193 379 D C 2.092 178.365 176.300 -0.045 0.000 0.994 379 D CA 1.310 55.263 54.000 -0.079 0.000 0.828 379 D CB -0.346 40.425 40.800 -0.048 0.000 0.963 379 D HN 0.133 nan 8.370 nan 0.000 0.450 380 R N 0.619 121.094 120.500 -0.042 0.000 2.091 380 R HA -0.113 3.888 4.340 -0.565 0.000 0.238 380 R C 2.101 178.424 176.300 0.038 0.000 1.136 380 R CA 0.855 56.977 56.100 0.037 0.000 0.959 380 R CB -1.054 29.324 30.300 0.129 0.000 0.856 380 R HN 0.168 nan 8.270 nan 0.000 0.437 381 L N 0.728 121.952 121.223 0.001 0.000 2.042 381 L HA -0.109 3.892 4.340 -0.565 0.000 0.210 381 L C 2.057 178.994 176.870 0.112 0.000 1.076 381 L CA 2.202 57.081 54.840 0.065 0.000 0.749 381 L CB -0.795 41.264 42.059 0.000 0.000 0.893 381 L HN 0.305 nan 8.230 nan 0.000 0.432 382 E N -0.396 119.811 120.200 0.013 0.000 2.107 382 E HA -0.226 3.785 4.350 -0.565 0.000 0.191 382 E C 2.131 178.720 176.600 -0.018 0.000 0.982 382 E CA 1.341 57.726 56.400 -0.026 0.000 0.809 382 E CB -0.156 29.508 29.700 -0.059 0.000 0.756 382 E HN 0.611 nan 8.360 nan 0.000 0.459 383 E N -0.371 119.833 120.200 0.006 0.000 2.051 383 E HA -0.156 3.855 4.350 -0.565 0.000 0.192 383 E C 1.912 178.530 176.600 0.030 0.000 0.991 383 E CA 1.605 58.016 56.400 0.018 0.000 0.799 383 E CB 0.045 29.768 29.700 0.038 0.000 0.748 383 E HN 0.193 nan 8.360 nan 0.000 0.449 384 V N 2.217 122.154 119.914 0.039 0.000 2.358 384 V HA -0.249 3.532 4.120 -0.565 0.000 0.246 384 V C 2.507 178.615 176.094 0.024 0.000 1.047 384 V CA 1.837 64.130 62.300 -0.012 0.000 1.035 384 V CB -0.844 30.879 31.823 -0.168 0.000 0.658 384 V HN 0.428 nan 8.190 nan 0.000 0.452 385 N N 0.535 119.281 118.700 0.078 0.000 2.069 385 N HA -0.216 4.185 4.740 -0.565 0.000 0.191 385 N C 1.882 177.299 175.510 -0.154 0.000 1.031 385 N CA 1.460 54.411 53.050 -0.165 0.000 0.852 385 N CB -0.074 38.123 38.487 -0.483 0.000 1.018 385 N HN 0.270 nan 8.380 nan 0.000 0.423 386 K N 1.261 121.605 120.400 -0.093 0.000 2.148 386 K HA -0.070 3.911 4.320 -0.565 0.000 0.204 386 K C 1.850 178.438 176.600 -0.019 0.000 1.050 386 K CA 0.555 56.803 56.287 -0.065 0.000 0.942 386 K CB -0.285 32.187 32.500 -0.047 0.000 0.724 386 K HN 0.444 nan 8.250 nan 0.000 0.446 387 E N 0.470 120.679 120.200 0.015 0.000 2.106 387 E HA -0.095 3.916 4.350 -0.565 0.000 0.192 387 E C 1.979 178.623 176.600 0.072 0.000 0.984 387 E CA 0.691 57.125 56.400 0.058 0.000 0.806 387 E CB 0.057 29.822 29.700 0.107 0.000 0.750 387 E HN 0.202 nan 8.360 nan 0.000 0.458 388 I N 1.009 121.622 120.570 0.072 0.000 2.252 388 I HA -0.207 3.624 4.170 -0.565 0.000 0.245 388 I C 2.380 178.521 176.117 0.041 0.000 1.102 388 I CA 0.777 62.132 61.300 0.092 0.000 1.385 388 I CB -0.211 37.861 38.000 0.120 0.000 1.064 388 I HN 0.071 nan 8.210 nan 0.000 0.414 389 E N 0.276 120.472 120.200 -0.006 0.000 2.110 389 E HA -0.215 3.796 4.350 -0.565 0.000 0.193 389 E C 2.292 178.888 176.600 -0.007 0.000 0.988 389 E CA 1.567 57.952 56.400 -0.025 0.000 0.804 389 E CB -0.122 29.540 29.700 -0.064 0.000 0.745 389 E HN 0.346 nan 8.360 nan 0.000 0.458 390 S N -0.279 115.422 115.700 0.002 0.000 2.404 390 S HA -0.060 4.071 4.470 -0.565 0.000 0.223 390 S C 1.964 176.575 174.600 0.018 0.000 1.040 390 S CA 1.492 59.696 58.200 0.007 0.000 0.957 390 S CB 0.037 63.241 63.200 0.007 0.000 0.826 390 S HN 0.366 nan 8.310 nan 0.000 0.491 391 T N -1.028 113.545 114.554 0.033 0.000 3.069 391 T HA 0.230 4.241 4.350 -0.565 0.000 0.252 391 T C 1.000 175.724 174.700 0.040 0.000 1.053 391 T CA 1.110 63.232 62.100 0.036 0.000 0.964 391 T CB -0.161 68.736 68.868 0.048 0.000 1.005 391 T HN 1.050 nan 8.240 nan 0.000 0.532 392 S N -1.200 114.529 115.700 0.047 0.000 3.127 392 S HA -0.214 3.917 4.470 -0.565 0.000 0.281 392 S C 0.319 174.964 174.600 0.075 0.000 1.293 392 S CA 1.522 59.753 58.200 0.051 0.000 1.156 392 S CB -2.730 60.487 63.200 0.028 0.000 1.389 392 S HN 1.169 nan 8.310 nan 0.000 0.672 393 T N -0.493 114.126 114.554 0.107 0.000 2.649 393 T HA 0.648 4.659 4.350 -0.565 0.000 0.305 393 T C -1.718 173.138 174.700 0.260 0.000 1.409 393 T CA -0.005 62.182 62.100 0.146 0.000 1.021 393 T CB 1.072 69.951 68.868 0.019 0.000 1.726 393 T HN 1.548 nan 8.240 nan 0.000 0.475 394 Y N -0.716 119.591 120.300 0.011 0.000 2.750 394 Y HA 0.795 5.007 4.550 -0.563 0.000 0.335 394 Y C -1.732 174.182 175.900 0.023 0.000 1.252 394 Y CA -1.243 56.875 58.100 0.030 0.000 1.064 394 Y CB 0.926 39.422 38.460 0.061 0.000 1.321 394 Y HN 0.427 nan 8.280 nan 0.000 0.451 395 Q N 2.199 122.033 119.800 0.058 0.000 2.337 395 Q HA 0.500 4.501 4.340 -0.565 0.000 0.266 395 Q C -1.040 174.998 176.000 0.062 0.000 1.023 395 Q CA -0.818 54.965 55.803 -0.034 0.000 0.829 395 Q CB 3.003 31.758 28.738 0.028 0.000 1.306 395 Q HN 0.783 nan 8.270 nan 0.000 0.449 396 L N 1.968 123.188 121.223 -0.005 0.000 2.395 396 L HA 0.268 4.269 4.340 -0.565 0.000 0.269 396 L C 0.717 177.618 176.870 0.052 0.000 1.133 396 L CA -0.555 54.329 54.840 0.074 0.000 0.812 396 L CB 0.349 42.429 42.059 0.036 0.000 1.125 396 L HN 0.193 nan 8.230 nan 0.000 0.452 397 K N 1.433 121.860 120.400 0.044 0.000 2.202 397 K HA 0.054 4.035 4.320 -0.565 0.000 0.264 397 K C 0.434 177.019 176.600 -0.024 0.000 1.010 397 K CA -0.353 55.939 56.287 0.008 0.000 0.940 397 K CB 0.754 33.247 32.500 -0.011 0.000 0.983 397 K HN 0.445 nan 8.250 nan 0.000 0.475 398 D N 0.814 121.203 120.400 -0.019 0.000 2.133 398 D HA -0.176 4.125 4.640 -0.565 0.000 0.195 398 D C 1.677 177.958 176.300 -0.031 0.000 0.997 398 D CA 2.223 56.206 54.000 -0.029 0.000 0.840 398 D CB -0.230 40.560 40.800 -0.017 0.000 0.947 398 D HN 0.751 nan 8.370 nan 0.000 0.452 399 T N -1.158 113.376 114.554 -0.034 0.000 2.746 399 T HA -0.155 3.856 4.350 -0.565 0.000 0.267 399 T C 1.787 176.431 174.700 -0.095 0.000 1.039 399 T CA 1.257 63.345 62.100 -0.020 0.000 1.142 399 T CB -0.411 68.466 68.868 0.016 0.000 0.866 399 T HN 0.233 nan 8.240 nan 0.000 0.444 400 E N 0.760 120.810 120.200 -0.251 0.000 2.150 400 E HA 0.036 4.047 4.350 -0.565 0.000 0.193 400 E C 2.066 178.734 176.600 0.113 0.000 0.985 400 E CA 0.738 57.009 56.400 -0.216 0.000 0.814 400 E CB -0.271 29.353 29.700 -0.125 0.000 0.752 400 E HN 0.318 nan 8.360 nan 0.000 0.466 401 L N 1.114 122.340 121.223 0.004 0.000 1.994 401 L HA -0.168 3.833 4.340 -0.565 0.000 0.208 401 L C 2.058 178.911 176.870 -0.029 0.000 1.071 401 L CA 1.594 56.392 54.840 -0.070 0.000 0.745 401 L CB -0.253 41.725 42.059 -0.135 0.000 0.892 401 L HN 0.104 nan 8.230 nan 0.000 0.431 402 I N -1.587 118.991 120.570 0.013 0.000 2.127 402 I HA -0.369 3.462 4.170 -0.565 0.000 0.241 402 I C 2.447 178.663 176.117 0.165 0.000 1.075 402 I CA 1.956 63.283 61.300 0.046 0.000 1.334 402 I CB -0.614 37.412 38.000 0.044 0.000 1.040 402 I HN 0.371 nan 8.210 nan 0.000 0.405 403 Y N 1.792 122.181 120.300 0.149 0.000 2.165 403 Y HA -0.221 3.989 4.550 -0.565 0.000 0.286 403 Y C 2.376 178.489 175.900 0.356 0.000 1.155 403 Y CA 1.713 59.990 58.100 0.295 0.000 1.164 403 Y CB -0.746 37.892 38.460 0.297 0.000 0.978 403 Y HN 0.089 nan 8.280 nan 0.000 0.513 404 G N -0.175 108.833 108.800 0.348 0.000 2.421 404 G HA2 -0.261 3.360 3.960 -0.565 0.000 0.216 404 G HA3 -0.261 3.360 3.960 -0.565 0.000 0.216 404 G C 1.812 176.694 174.900 -0.030 0.000 1.171 404 G CA 1.030 46.225 45.100 0.159 0.000 0.775 404 G HN 0.613 nan 8.290 nan 0.000 0.543 405 A N 0.758 123.545 122.820 -0.055 0.000 1.902 405 A HA 0.011 3.992 4.320 -0.565 0.000 0.217 405 A C 2.301 179.924 177.584 0.064 0.000 1.181 405 A CA 1.951 53.942 52.037 -0.077 0.000 0.623 405 A CB -0.360 18.600 19.000 -0.067 0.000 0.818 405 A HN 0.369 nan 8.150 nan 0.000 0.443 406 K N -1.346 119.136 120.400 0.137 0.000 2.097 406 K HA -0.181 3.800 4.320 -0.565 0.000 0.206 406 K C 1.903 178.588 176.600 0.141 0.000 1.049 406 K CA 1.785 58.227 56.287 0.259 0.000 0.933 406 K CB -0.295 32.373 32.500 0.281 0.000 0.717 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.295 118.725 119.070 -0.082 0.000 2.470 407 H HA 0.070 4.287 4.556 -0.566 0.000 0.289 407 H C 1.827 177.043 175.328 -0.186 0.000 1.033 407 H CA 1.030 56.921 56.048 -0.262 0.000 1.331 407 H CB 0.022 29.526 29.762 -0.430 0.000 1.414 407 H HN 0.241 nan 8.280 nan 0.000 0.545 408 A N 0.266 123.019 122.820 -0.111 0.000 1.933 408 A HA -0.191 3.790 4.320 -0.565 0.000 0.218 408 A C 1.983 179.585 177.584 0.029 0.000 1.175 408 A CA 1.361 53.228 52.037 -0.284 0.000 0.628 408 A CB -0.796 17.667 19.000 -0.894 0.000 0.814 408 A HN 0.592 nan 8.150 nan 0.000 0.444 409 W N 0.826 122.122 121.300 -0.006 0.000 2.407 409 W HA -0.046 4.277 4.660 -0.561 0.000 0.305 409 W C 2.282 178.750 176.519 -0.086 0.000 1.196 409 W CA 1.256 58.633 57.345 0.052 0.000 1.311 409 W CB -0.669 28.813 29.460 0.037 0.000 1.135 409 W HN 0.343 nan 8.180 nan 0.000 0.514 410 R N 0.361 120.759 120.500 -0.170 0.000 2.117 410 R HA -0.189 3.812 4.340 -0.565 0.000 0.243 410 R C 1.420 177.536 176.300 -0.307 0.000 1.143 410 R CA 1.819 57.576 56.100 -0.572 0.000 0.968 410 R CB -0.475 29.078 30.300 -1.245 0.000 0.863 410 R HN 0.097 nan 8.270 nan 0.000 0.444 411 N N 0.121 118.715 118.700 -0.178 0.000 2.398 411 N HA 0.024 4.425 4.740 -0.565 0.000 0.188 411 N C -0.422 175.051 175.510 -0.062 0.000 1.122 411 N CA 0.530 53.509 53.050 -0.118 0.000 0.866 411 N CB 0.610 39.040 38.487 -0.095 0.000 0.970 411 N HN 0.138 nan 8.380 nan 0.000 0.462 412 A N 1.154 123.986 122.820 0.020 0.000 2.655 412 A HA 0.159 4.140 4.320 -0.565 0.000 0.297 412 A C 1.454 179.025 177.584 -0.023 0.000 1.461 412 A CA -0.198 51.854 52.037 0.024 0.000 1.146 412 A CB -0.262 18.804 19.000 0.111 0.000 1.108 412 A HN 0.274 nan 8.150 nan 0.000 0.550 413 S N 2.623 118.270 115.700 -0.088 0.000 2.465 413 S HA -0.175 3.956 4.470 -0.565 0.000 0.241 413 S C 1.444 175.991 174.600 -0.087 0.000 1.000 413 S CA 1.260 59.406 58.200 -0.091 0.000 0.964 413 S CB -0.215 62.900 63.200 -0.142 0.000 0.763 413 S HN 0.753 nan 8.310 nan 0.000 0.512 414 R N -0.479 119.940 120.500 -0.135 0.000 2.317 414 R HA 0.283 4.284 4.340 -0.565 0.000 0.208 414 R C 0.055 176.362 176.300 0.012 0.000 0.914 414 R CA -0.040 55.997 56.100 -0.105 0.000 1.060 414 R CB -0.027 30.003 30.300 -0.450 0.000 1.015 414 R HN 0.427 nan 8.270 nan 0.000 0.498 415 C N 0.433 119.722 119.300 -0.018 0.000 2.285 415 C HA 0.239 4.360 4.460 -0.565 0.000 0.335 415 C C 1.842 176.779 174.990 -0.089 0.000 1.267 415 C CA -0.672 58.358 59.018 0.021 0.000 1.762 415 C CB 0.771 28.590 27.740 0.131 0.000 2.365 415 C HN 0.271 nan 8.230 nan 0.000 0.527 416 V N 5.808 125.638 119.914 -0.140 0.000 3.406 416 V HA 0.223 4.004 4.120 -0.565 0.000 0.263 416 V C 1.703 177.828 176.094 0.051 0.000 1.172 416 V CA 2.016 64.145 62.300 -0.285 0.000 1.140 416 V CB -0.069 31.623 31.823 -0.218 0.000 0.784 416 V HN 1.072 nan 8.190 nan 0.000 0.467 417 G N -0.609 108.245 108.800 0.091 0.000 3.523 417 G HA2 0.092 3.713 3.960 -0.565 0.000 0.270 417 G HA3 0.092 3.713 3.960 -0.565 0.000 0.270 417 G C 1.128 176.056 174.900 0.047 0.000 1.134 417 G CA -0.382 44.782 45.100 0.107 0.000 0.825 417 G HN 0.421 nan 8.290 nan 0.000 0.534 418 R N -0.107 120.363 120.500 -0.049 0.000 2.357 418 R HA 0.144 4.145 4.340 -0.565 0.000 0.202 418 R C 1.941 177.727 176.300 -0.856 0.000 1.047 418 R CA 0.086 55.881 56.100 -0.509 0.000 1.034 418 R CB -0.106 29.991 30.300 -0.340 0.000 0.875 418 R HN 0.446 nan 8.270 nan 0.000 0.473 419 I N 0.882 121.072 120.570 -0.633 0.000 2.700 419 I HA -0.228 3.603 4.170 -0.565 0.000 0.261 419 I C 1.087 177.041 176.117 -0.272 0.000 1.219 419 I CA 1.226 62.279 61.300 -0.412 0.000 1.463 419 I CB 0.183 38.141 38.000 -0.071 0.000 1.092 419 I HN 0.209 nan 8.210 nan 0.000 0.452 420 Q N 0.474 120.062 119.800 -0.353 0.000 2.360 420 Q HA -0.081 3.920 4.340 -0.565 0.000 0.202 420 Q C 1.601 177.114 176.000 -0.811 0.000 0.915 420 Q CA 0.255 55.851 55.803 -0.345 0.000 0.943 420 Q CB -0.171 28.542 28.738 -0.041 0.000 1.064 420 Q HN 0.767 nan 8.270 nan 0.000 0.511 421 W N 1.341 121.866 121.300 -1.292 0.000 2.305 421 W HA -0.243 4.077 4.660 -0.566 0.000 0.308 421 W C 1.366 177.522 176.519 -0.604 0.000 1.226 421 W CA 1.696 58.141 57.345 -1.501 0.000 1.253 421 W CB -1.337 27.429 29.460 -1.157 0.000 1.146 421 W HN 0.183 nan 8.180 nan 0.000 0.507 422 S N 0.906 115.627 115.700 -1.633 0.000 2.515 422 S HA -0.057 4.074 4.470 -0.565 0.000 0.231 422 S C 1.407 175.676 174.600 -0.552 0.000 0.987 422 S CA 0.965 58.350 58.200 -1.358 0.000 0.936 422 S CB -0.471 61.824 63.200 -1.510 0.000 0.766 422 S HN 0.397 nan 8.310 nan 0.000 0.528 423 K N 0.595 120.790 120.400 -0.343 0.000 2.417 423 K HA 0.328 4.309 4.320 -0.565 0.000 0.196 423 K C -0.101 176.517 176.600 0.030 0.000 1.023 423 K CA -0.377 55.842 56.287 -0.114 0.000 1.122 423 K CB -0.017 32.456 32.500 -0.045 0.000 0.850 423 K HN 0.286 nan 8.250 nan 0.000 0.521 424 L N 2.170 123.458 121.223 0.108 0.000 2.540 424 L HA -0.047 3.954 4.340 -0.565 0.000 0.276 424 L C -0.044 176.810 176.870 -0.027 0.000 1.212 424 L CA 0.452 55.384 54.840 0.153 0.000 0.893 424 L CB 0.360 42.584 42.059 0.275 0.000 1.138 424 L HN 0.063 nan 8.230 nan 0.000 0.491 425 Q N 3.878 123.612 119.800 -0.110 0.000 2.296 425 Q HA 0.442 4.443 4.340 -0.565 0.000 0.257 425 Q C -1.421 174.246 176.000 -0.554 0.000 0.942 425 Q CA -0.281 55.308 55.803 -0.357 0.000 0.939 425 Q CB 1.136 29.614 28.738 -0.434 0.000 1.198 425 Q HN 0.516 nan 8.270 nan 0.000 0.429 426 V N 5.878 125.472 119.914 -0.533 0.000 2.370 426 V HA 0.424 4.205 4.120 -0.565 0.000 0.279 426 V C -0.723 175.035 176.094 -0.560 0.000 1.029 426 V CA -0.565 61.468 62.300 -0.445 0.000 0.870 426 V CB 0.461 32.146 31.823 -0.230 0.000 0.984 426 V HN 0.646 nan 8.190 nan 0.000 0.451 427 F N 2.608 122.446 119.950 -0.187 0.000 2.361 427 F HA 0.370 4.563 4.527 -0.558 0.000 0.364 427 F C 0.483 176.127 175.800 -0.259 0.000 1.120 427 F CA -1.172 56.714 58.000 -0.190 0.000 1.102 427 F CB 1.033 39.941 39.000 -0.154 0.000 1.183 427 F HN 0.439 nan 8.300 nan 0.000 0.476 428 D N 3.235 123.607 120.400 -0.047 0.000 2.352 428 D HA 0.336 4.637 4.640 -0.565 0.000 0.245 428 D C 0.230 176.358 176.300 -0.286 0.000 1.224 428 D CA 0.161 54.058 54.000 -0.172 0.000 0.879 428 D CB 1.068 41.808 40.800 -0.099 0.000 1.057 428 D HN 0.610 nan 8.370 nan 0.000 0.491 429 A N 4.634 127.101 122.820 -0.590 0.000 2.630 429 A HA 0.154 4.135 4.320 -0.565 0.000 0.290 429 A C 1.596 178.862 177.584 -0.530 0.000 1.267 429 A CA -0.395 51.031 52.037 -1.019 0.000 0.950 429 A CB 0.007 17.879 19.000 -1.881 0.000 1.144 429 A HN 0.548 nan 8.150 nan 0.000 0.527 430 R N 0.583 120.909 120.500 -0.291 0.000 2.316 430 R HA -0.077 3.924 4.340 -0.565 0.000 0.202 430 R C 0.646 176.895 176.300 -0.086 0.000 1.029 430 R CA 1.175 57.180 56.100 -0.159 0.000 1.018 430 R CB 0.061 30.317 30.300 -0.073 0.000 0.888 430 R HN 0.667 nan 8.270 nan 0.000 0.471 431 D N -0.778 119.599 120.400 -0.039 0.000 2.349 431 D HA -0.051 4.250 4.640 -0.565 0.000 0.214 431 D C 0.270 176.641 176.300 0.118 0.000 1.063 431 D CA -0.297 53.735 54.000 0.054 0.000 0.847 431 D CB -0.489 40.366 40.800 0.092 0.000 0.933 431 D HN -0.019 nan 8.370 nan 0.000 0.513 432 C N 1.462 120.821 119.300 0.098 0.000 2.644 432 C HA 0.435 4.556 4.460 -0.565 0.000 0.417 432 C C 1.891 177.031 174.990 0.250 0.000 1.304 432 C CA 0.784 59.943 59.018 0.235 0.000 2.035 432 C CB 0.026 27.939 27.740 0.289 0.000 2.673 432 C HN 0.561 nan 8.230 nan 0.000 0.602 433 T N 0.368 115.116 114.554 0.323 0.000 2.966 433 T HA 0.250 4.261 4.350 -0.565 0.000 0.254 433 T C 0.397 175.287 174.700 0.318 0.000 0.961 433 T CA 0.632 62.947 62.100 0.358 0.000 0.915 433 T CB -0.124 68.879 68.868 0.226 0.000 1.186 433 T HN 0.860 nan 8.240 nan 0.000 0.505 434 T N -1.592 113.128 114.554 0.278 0.000 2.907 434 T HA 0.812 4.823 4.350 -0.565 0.000 0.290 434 T C 1.413 176.227 174.700 0.190 0.000 1.066 434 T CA -0.232 61.988 62.100 0.200 0.000 1.012 434 T CB 1.522 70.505 68.868 0.193 0.000 1.184 434 T HN 0.097 nan 8.240 nan 0.000 0.522 435 A N -0.108 122.800 122.820 0.148 0.000 1.969 435 A HA -0.012 3.969 4.320 -0.565 0.000 0.218 435 A C 1.980 179.587 177.584 0.039 0.000 1.169 435 A CA 1.614 53.713 52.037 0.102 0.000 0.635 435 A CB -1.368 17.730 19.000 0.162 0.000 0.810 435 A HN 0.995 nan 8.150 nan 0.000 0.445 436 H N -0.788 118.371 119.070 0.148 0.000 2.389 436 H HA 0.025 5.283 4.556 1.171 0.000 0.299 436 H C 2.357 177.712 175.328 0.045 0.000 1.081 436 H CA 1.479 57.577 56.048 0.083 0.000 1.345 436 H CB -0.211 29.666 29.762 0.191 0.000 1.393 436 H HN 0.473 nan 8.280 nan 0.000 0.520 437 G N -0.105 108.829 108.800 0.223 0.000 2.422 437 G HA2 -0.247 3.374 3.960 -0.565 0.000 0.218 437 G HA3 -0.247 3.374 3.960 -0.565 0.000 0.218 437 G C 1.596 176.659 174.900 0.271 0.000 1.146 437 G CA 0.858 46.093 45.100 0.224 0.000 0.769 437 G HN 0.292 nan 8.290 nan 0.000 0.547 438 M N -0.548 119.154 119.600 0.170 0.000 2.132 438 M HA 0.069 4.210 4.480 -0.565 0.000 0.263 438 M C 2.307 178.624 176.300 0.029 0.000 1.065 438 M CA 1.171 56.516 55.300 0.075 0.000 1.122 438 M CB -0.398 32.031 32.600 -0.285 0.000 1.365 438 M HN 0.293 nan 8.290 nan 0.000 0.411 439 F N 1.472 121.199 119.950 -0.371 0.000 2.126 439 F HA -0.308 3.990 4.527 -0.381 0.000 0.299 439 F C 2.110 177.784 175.800 -0.210 0.000 1.096 439 F CA 2.055 59.748 58.000 -0.512 0.000 1.255 439 F CB -0.285 37.983 39.000 -1.220 0.000 0.997 439 F HN 0.175 nan 8.300 nan 0.000 0.479 440 N N -0.412 118.146 118.700 -0.236 0.000 2.084 440 N HA -0.256 4.145 4.740 -0.565 0.000 0.190 440 N C 1.832 177.185 175.510 -0.261 0.000 1.030 440 N CA 2.077 54.955 53.050 -0.286 0.000 0.849 440 N CB -0.811 37.592 38.487 -0.140 0.000 1.012 440 N HN 0.482 nan 8.380 nan 0.000 0.423 441 Y N 0.402 120.648 120.300 -0.089 0.000 2.207 441 Y HA -0.077 4.130 4.550 -0.572 0.000 0.287 441 Y C 2.168 178.006 175.900 -0.104 0.000 1.156 441 Y CA 1.165 59.222 58.100 -0.071 0.000 1.182 441 Y CB -0.090 38.422 38.460 0.087 0.000 0.979 441 Y HN 0.132 nan 8.280 nan 0.000 0.521 442 I N -1.615 119.000 120.570 0.074 0.000 2.252 442 I HA -0.339 3.492 4.170 -0.565 0.000 0.245 442 I C 2.253 178.276 176.117 -0.158 0.000 1.102 442 I CA 0.851 62.130 61.300 -0.035 0.000 1.385 442 I CB -0.490 37.473 38.000 -0.061 0.000 1.064 442 I HN 0.293 nan 8.210 nan 0.000 0.414 443 C N 0.792 119.876 119.300 -0.361 0.000 2.425 443 C HA -0.129 3.992 4.460 -0.565 0.000 0.277 443 C C 2.596 177.477 174.990 -0.181 0.000 1.280 443 C CA 0.801 59.615 59.018 -0.340 0.000 1.744 443 C CB -1.434 25.986 27.740 -0.533 0.000 1.989 443 C HN 0.547 nan 8.230 nan 0.000 0.491 444 N N -0.069 118.512 118.700 -0.198 0.000 2.188 444 N HA -0.126 4.275 4.740 -0.565 0.000 0.184 444 N C 1.444 176.870 175.510 -0.141 0.000 1.018 444 N CA 1.379 54.311 53.050 -0.197 0.000 0.858 444 N CB -0.755 37.543 38.487 -0.314 0.000 0.989 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.258 119.197 119.070 -0.219 0.000 2.293 445 H HA 0.002 4.219 4.556 -0.564 0.000 0.300 445 H C 1.847 177.217 175.328 0.069 0.000 1.082 445 H CA 1.583 57.592 56.048 -0.066 0.000 1.308 445 H CB 0.052 29.818 29.762 0.006 0.000 1.375 445 H HN -0.110 nan 8.280 nan 0.000 0.495 446 V N 1.124 121.195 119.914 0.262 0.000 2.287 446 V HA -0.284 3.497 4.120 -0.565 0.000 0.248 446 V C 2.502 178.673 176.094 0.129 0.000 1.053 446 V CA 2.325 64.734 62.300 0.181 0.000 1.027 446 V CB -0.560 31.289 31.823 0.042 0.000 0.646 446 V HN 0.438 nan 8.190 nan 0.000 0.447 447 K N -1.105 119.339 120.400 0.073 0.000 2.057 447 K HA -0.222 3.759 4.320 -0.565 0.000 0.206 447 K C 2.258 178.903 176.600 0.075 0.000 1.050 447 K CA 1.782 58.099 56.287 0.050 0.000 0.935 447 K CB -0.291 32.217 32.500 0.013 0.000 0.715 447 K HN 0.542 nan 8.250 nan 0.000 0.439 448 Y N 0.733 121.038 120.300 0.009 0.000 2.163 448 Y HA -0.181 4.029 4.550 -0.567 0.000 0.288 448 Y C 1.991 177.938 175.900 0.079 0.000 1.136 448 Y CA 1.772 59.902 58.100 0.050 0.000 1.147 448 Y CB -0.381 38.136 38.460 0.095 0.000 0.987 448 Y HN 0.136 nan 8.280 nan 0.000 0.509 449 A N -0.770 122.152 122.820 0.170 0.000 1.898 449 A HA -0.139 3.842 4.320 -0.565 0.000 0.216 449 A C 2.196 179.812 177.584 0.053 0.000 1.181 449 A CA 2.118 54.221 52.037 0.109 0.000 0.620 449 A CB -1.282 17.842 19.000 0.207 0.000 0.819 449 A HN 0.511 nan 8.150 nan 0.000 0.442 450 T N -0.323 114.272 114.554 0.068 0.000 2.708 450 T HA -0.140 3.871 4.350 -0.565 0.000 0.266 450 T C 1.030 175.727 174.700 -0.004 0.000 1.037 450 T CA 1.123 63.257 62.100 0.058 0.000 1.146 450 T CB -0.551 68.354 68.868 0.062 0.000 0.865 450 T HN 0.737 nan 8.240 nan 0.000 0.435 451 N N 0.963 119.630 118.700 -0.056 0.000 2.714 451 N HA -0.263 4.138 4.740 -0.565 0.000 0.252 451 N C -0.561 174.916 175.510 -0.055 0.000 1.014 451 N CA 0.438 53.431 53.050 -0.095 0.000 0.735 451 N CB -0.647 37.741 38.487 -0.165 0.000 0.924 451 N HN 0.479 nan 8.380 nan 0.000 0.540 452 K N -2.541 117.841 120.400 -0.030 0.000 3.130 452 K HA -0.268 3.713 4.320 -0.565 0.000 0.282 452 K C 0.945 177.528 176.600 -0.028 0.000 1.145 452 K CA 0.984 57.256 56.287 -0.026 0.000 0.831 452 K CB -1.787 30.695 32.500 -0.031 0.000 1.226 452 K HN 0.867 nan 8.250 nan 0.000 0.478 453 G N 0.761 109.551 108.800 -0.017 0.000 2.253 453 G HA2 -0.294 3.327 3.960 -0.565 0.000 0.209 453 G HA3 -0.294 3.327 3.960 -0.565 0.000 0.209 453 G C -0.153 174.733 174.900 -0.024 0.000 0.997 453 G CA 0.114 45.206 45.100 -0.015 0.000 0.640 453 G HN 0.442 nan 8.290 nan 0.000 0.496 454 N N 1.557 120.229 118.700 -0.047 0.000 3.229 454 N HA 0.432 4.833 4.740 -0.565 0.000 0.275 454 N C 0.704 176.176 175.510 -0.063 0.000 1.225 454 N CA -0.537 52.465 53.050 -0.079 0.000 1.119 454 N CB -0.184 38.252 38.487 -0.085 0.000 1.392 454 N HN 0.341 nan 8.380 nan 0.000 0.520 455 L N 1.890 123.107 121.223 -0.011 0.000 2.543 455 L HA 0.043 4.044 4.340 -0.565 0.000 0.285 455 L C 0.568 177.536 176.870 0.163 0.000 1.236 455 L CA 0.559 55.462 54.840 0.106 0.000 0.871 455 L CB 0.114 42.337 42.059 0.272 0.000 1.121 455 L HN 0.373 nan 8.230 nan 0.000 0.501 456 R N 1.576 122.176 120.500 0.167 0.000 2.561 456 R HA 0.368 4.369 4.340 -0.565 0.000 0.297 456 R C -0.735 175.712 176.300 0.245 0.000 0.969 456 R CA -0.676 55.547 56.100 0.204 0.000 0.879 456 R CB 2.072 32.366 30.300 -0.009 0.000 1.178 456 R HN 0.572 nan 8.270 nan 0.000 0.445 457 S N 1.338 117.192 115.700 0.258 0.000 2.562 457 S HA 0.510 4.641 4.470 -0.565 0.000 0.281 457 S C -0.214 174.419 174.600 0.055 0.000 1.333 457 S CA -0.270 57.978 58.200 0.079 0.000 1.052 457 S CB 1.273 64.484 63.200 0.018 0.000 0.884 457 S HN 0.715 nan 8.310 nan 0.000 0.506 458 A N 2.199 124.997 122.820 -0.036 0.000 2.610 458 A HA 0.822 4.803 4.320 -0.565 0.000 0.291 458 A C -1.362 176.215 177.584 -0.012 0.000 1.086 458 A CA -0.669 51.288 52.037 -0.132 0.000 0.677 458 A CB 1.127 19.988 19.000 -0.232 0.000 1.278 458 A HN 0.801 nan 8.150 nan 0.000 0.414 459 I N 0.139 120.713 120.570 0.008 0.000 2.722 459 I HA 0.664 4.494 4.170 -0.565 0.000 0.295 459 I C -1.198 175.033 176.117 0.189 0.000 1.161 459 I CA -0.134 61.295 61.300 0.215 0.000 1.032 459 I CB 2.462 40.537 38.000 0.125 0.000 1.244 459 I HN 0.609 nan 8.210 nan 0.000 0.421 460 T N 7.659 122.342 114.554 0.214 0.000 2.809 460 T HA 0.573 4.584 4.350 -0.565 0.000 0.284 460 T C -0.456 174.049 174.700 -0.326 0.000 0.992 460 T CA -0.239 61.843 62.100 -0.029 0.000 0.957 460 T CB 0.912 69.765 68.868 -0.024 0.000 0.942 460 T HN 0.291 nan 8.240 nan 0.000 0.439 461 I N 4.055 124.349 120.570 -0.460 0.000 2.330 461 I HA 0.421 4.252 4.170 -0.565 0.000 0.289 461 I C -0.422 175.337 176.117 -0.596 0.000 1.001 461 I CA -0.689 60.337 61.300 -0.456 0.000 1.193 461 I CB 0.693 38.400 38.000 -0.488 0.000 1.345 461 I HN 0.451 nan 8.210 nan 0.000 0.461 462 F N 6.526 126.369 119.950 -0.178 0.000 2.362 462 F HA 0.437 4.630 4.527 -0.556 0.000 0.311 462 F C -1.861 173.804 175.800 -0.224 0.000 1.161 462 F CA -2.296 55.519 58.000 -0.308 0.000 1.085 462 F CB -0.176 38.646 39.000 -0.298 0.000 1.311 462 F HN 0.227 nan 8.300 nan 0.000 0.524 463 P HA -0.019 nan 4.420 nan 0.000 0.264 463 P C -0.998 176.296 177.300 -0.011 0.000 1.183 463 P CA -0.078 62.899 63.100 -0.205 0.000 0.763 463 P CB 0.188 31.613 31.700 -0.458 0.000 0.807 464 Q N 2.932 122.683 119.800 -0.081 0.000 2.492 464 Q HA 0.147 4.148 4.340 -0.565 0.000 0.238 464 Q C 0.152 176.049 176.000 -0.171 0.000 1.045 464 Q CA -0.595 54.957 55.803 -0.417 0.000 0.934 464 Q CB 0.696 28.911 28.738 -0.872 0.000 1.276 464 Q HN 0.321 nan 8.270 nan 0.000 0.521 465 R N 0.312 120.696 120.500 -0.194 0.000 2.590 465 R HA 0.027 4.028 4.340 -0.565 0.000 0.274 465 R C 0.252 176.509 176.300 -0.071 0.000 1.061 465 R CA 0.959 57.021 56.100 -0.063 0.000 1.081 465 R CB 0.573 30.831 30.300 -0.069 0.000 0.984 465 R HN 0.963 nan 8.270 nan 0.000 0.448 466 T N -0.500 114.047 114.554 -0.011 0.000 3.571 466 T HA 0.026 4.037 4.350 -0.565 0.000 0.217 466 T C 0.702 175.391 174.700 -0.018 0.000 0.925 466 T CA 0.380 62.458 62.100 -0.037 0.000 1.376 466 T CB -0.206 68.622 68.868 -0.067 0.000 1.375 466 T HN 0.741 nan 8.240 nan 0.000 0.404 467 D N 0.239 120.646 120.400 0.011 0.000 2.440 467 D HA 0.422 4.723 4.640 -0.565 0.000 0.216 467 D C 1.476 177.821 176.300 0.076 0.000 1.150 467 D CA 0.299 54.322 54.000 0.038 0.000 0.832 467 D CB -0.105 40.719 40.800 0.040 0.000 0.992 467 D HN 0.828 nan 8.370 nan 0.000 0.502 468 G N 0.817 109.665 108.800 0.081 0.000 2.234 468 G HA2 -0.393 3.228 3.960 -0.565 0.000 0.260 468 G HA3 -0.393 3.228 3.960 -0.565 0.000 0.260 468 G C 1.068 176.021 174.900 0.090 0.000 0.987 468 G CA 0.485 45.628 45.100 0.071 0.000 0.625 468 G HN 0.430 nan 8.290 nan 0.000 0.532 469 K N -0.319 120.179 120.400 0.164 0.000 2.358 469 K HA 0.227 4.208 4.320 -0.565 0.000 0.197 469 K C 0.374 176.912 176.600 -0.104 0.000 1.025 469 K CA 0.259 56.581 56.287 0.057 0.000 1.104 469 K CB 0.306 32.823 32.500 0.028 0.000 0.855 469 K HN 0.539 nan 8.250 nan 0.000 0.531 470 H N 0.078 119.145 119.070 -0.004 0.000 2.587 470 H HA 0.206 4.423 4.556 -0.566 0.000 0.245 470 H C -1.205 174.102 175.328 -0.036 0.000 1.238 470 H CA -0.906 55.119 56.048 -0.038 0.000 0.963 470 H CB 0.078 29.838 29.762 -0.003 0.000 1.904 470 H HN -0.038 nan 8.280 nan 0.000 0.584 471 D N 0.374 120.811 120.400 0.061 0.000 2.350 471 D HA 0.110 4.411 4.640 -0.565 0.000 0.249 471 D C -0.062 176.248 176.300 0.017 0.000 1.119 471 D CA 0.025 54.083 54.000 0.097 0.000 0.886 471 D CB 0.638 41.482 40.800 0.073 0.000 1.195 471 D HN 0.099 nan 8.370 nan 0.000 0.437 472 F N 2.218 122.191 119.950 0.039 0.000 2.394 472 F HA 0.429 4.612 4.527 -0.574 0.000 0.340 472 F C 0.940 176.749 175.800 0.014 0.000 1.105 472 F CA -0.220 57.781 58.000 0.001 0.000 1.124 472 F CB 0.815 39.817 39.000 0.003 0.000 1.145 472 F HN -0.132 nan 8.300 nan 0.000 0.505 473 R N 1.762 122.345 120.500 0.138 0.000 2.626 473 R HA 0.498 4.499 4.340 -0.565 0.000 0.274 473 R C -1.788 174.622 176.300 0.184 0.000 1.031 473 R CA -0.931 55.263 56.100 0.156 0.000 0.898 473 R CB 1.973 32.370 30.300 0.163 0.000 1.222 473 R HN 0.359 nan 8.270 nan 0.000 0.455 474 V N 3.076 123.085 119.914 0.158 0.000 2.328 474 V HA 0.151 3.931 4.120 -0.565 0.000 0.278 474 V C 0.406 176.653 176.094 0.255 0.000 1.021 474 V CA -0.483 61.910 62.300 0.155 0.000 0.838 474 V CB 1.099 32.955 31.823 0.055 0.000 0.999 474 V HN 0.731 nan 8.190 nan 0.000 0.447 475 W N 2.553 123.886 121.300 0.055 0.000 2.392 475 W HA -0.044 4.292 4.660 -0.539 0.000 0.279 475 W C 1.114 177.645 176.519 0.020 0.000 1.225 475 W CA -0.037 57.418 57.345 0.182 0.000 1.233 475 W CB -0.708 29.011 29.460 0.433 0.000 1.122 475 W HN 0.528 nan 8.180 nan 0.000 0.561 476 N N -0.245 118.458 118.700 0.005 0.000 2.415 476 N HA 0.005 4.406 4.740 -0.565 0.000 0.248 476 N C 1.376 176.688 175.510 -0.330 0.000 1.271 476 N CA 0.939 53.672 53.050 -0.530 0.000 0.913 476 N CB 0.552 38.861 38.487 -0.296 0.000 1.129 476 N HN -0.110 nan 8.380 nan 0.000 0.444 477 S N -0.195 115.286 115.700 -0.364 0.000 2.439 477 S HA 0.051 4.182 4.470 -0.565 0.000 0.224 477 S C 0.242 174.734 174.600 -0.181 0.000 1.029 477 S CA 0.451 58.535 58.200 -0.195 0.000 0.946 477 S CB 0.115 63.246 63.200 -0.115 0.000 0.797 477 S HN 0.636 nan 8.310 nan 0.000 0.504 478 Q N -0.597 119.079 119.800 -0.206 0.000 2.379 478 Q HA 0.505 4.506 4.340 -0.565 0.000 0.278 478 Q C 0.131 175.992 176.000 -0.233 0.000 1.068 478 Q CA -0.505 55.174 55.803 -0.206 0.000 0.816 478 Q CB 2.053 30.713 28.738 -0.131 0.000 1.387 478 Q HN 0.086 nan 8.270 nan 0.000 0.413 479 L N 0.770 121.854 121.223 -0.232 0.000 2.081 479 L HA -0.081 3.920 4.340 -0.565 0.000 0.212 479 L C 0.514 177.239 176.870 -0.242 0.000 1.080 479 L CA 1.469 56.187 54.840 -0.204 0.000 0.754 479 L CB -0.141 41.796 42.059 -0.204 0.000 0.893 479 L HN 0.504 nan 8.230 nan 0.000 0.433 480 I N -0.266 120.085 120.570 -0.364 0.000 2.410 480 I HA 0.348 4.179 4.170 -0.565 0.000 0.286 480 I C -0.272 175.264 176.117 -0.968 0.000 1.009 480 I CA -0.310 60.621 61.300 -0.615 0.000 1.111 480 I CB 1.440 39.018 38.000 -0.704 0.000 1.262 480 I HN 0.072 nan 8.210 nan 0.000 0.443 481 R N 4.292 124.354 120.500 -0.730 0.000 2.752 481 R HA 0.513 4.514 4.340 -0.565 0.000 0.271 481 R C -1.660 174.408 176.300 -0.386 0.000 1.026 481 R CA -1.056 54.702 56.100 -0.570 0.000 0.901 481 R CB 2.387 32.577 30.300 -0.184 0.000 1.243 481 R HN 0.378 nan 8.270 nan 0.000 0.463 482 Y N 0.097 120.417 120.300 0.035 0.000 2.352 482 Y HA 0.505 4.716 4.550 -0.565 0.000 0.326 482 Y C 0.771 176.723 175.900 0.087 0.000 1.166 482 Y CA -0.847 57.322 58.100 0.115 0.000 1.182 482 Y CB 1.693 40.293 38.460 0.234 0.000 1.216 482 Y HN 0.631 nan 8.280 nan 0.000 0.474 483 A N 1.473 124.435 122.820 0.237 0.000 2.313 483 A HA 0.680 4.661 4.320 -0.565 0.000 0.261 483 A C 0.252 177.689 177.584 -0.245 0.000 1.090 483 A CA 0.155 52.174 52.037 -0.030 0.000 0.807 483 A CB -0.014 18.976 19.000 -0.017 0.000 1.055 483 A HN 0.876 nan 8.150 nan 0.000 0.492 484 G N -0.444 108.085 108.800 -0.451 0.000 2.707 484 G HA2 0.590 4.211 3.960 -0.565 0.000 0.299 484 G HA3 0.590 4.211 3.960 -0.565 0.000 0.299 484 G C -1.452 173.170 174.900 -0.464 0.000 1.442 484 G CA -0.300 44.575 45.100 -0.375 0.000 1.009 484 G HN 0.549 nan 8.290 nan 0.000 0.515 485 Y N 0.645 120.964 120.300 0.032 0.000 2.425 485 Y HA 0.497 4.707 4.550 -0.567 0.000 0.344 485 Y C 0.360 176.258 175.900 -0.004 0.000 0.969 485 Y CA -1.339 56.773 58.100 0.021 0.000 1.052 485 Y CB 2.119 40.591 38.460 0.020 0.000 1.215 485 Y HN 0.234 nan 8.280 nan 0.000 0.451 486 K N 3.856 124.341 120.400 0.142 0.000 2.285 486 K HA 0.261 4.242 4.320 -0.565 0.000 0.286 486 K C -0.500 176.138 176.600 0.063 0.000 1.072 486 K CA -0.421 55.910 56.287 0.074 0.000 0.913 486 K CB 0.988 33.515 32.500 0.045 0.000 1.067 486 K HN 0.748 nan 8.250 nan 0.000 0.479 487 Q N 2.392 122.218 119.800 0.043 0.000 2.256 487 Q HA 0.096 4.097 4.340 -0.565 0.000 0.232 487 Q C -1.621 174.383 176.000 0.006 0.000 0.965 487 Q CA -1.931 53.883 55.803 0.017 0.000 0.908 487 Q CB 0.449 29.191 28.738 0.007 0.000 1.209 487 Q HN 0.271 nan 8.270 nan 0.000 0.489 488 P HA -0.240 nan 4.420 nan 0.000 0.216 488 P C 0.807 178.105 177.300 -0.004 0.000 1.153 488 P CA 1.312 64.409 63.100 -0.006 0.000 0.858 488 P CB 0.107 31.799 31.700 -0.013 0.000 0.789 489 D N -1.006 119.391 120.400 -0.004 0.000 2.254 489 D HA -0.197 4.104 4.640 -0.565 0.000 0.201 489 D C 1.568 177.868 176.300 0.000 0.000 0.998 489 D CA 1.965 55.963 54.000 -0.003 0.000 0.885 489 D CB -0.544 40.253 40.800 -0.004 0.000 0.915 489 D HN 0.264 nan 8.370 nan 0.000 0.460 490 G N -0.452 108.350 108.800 0.003 0.000 2.232 490 G HA2 -0.280 3.341 3.960 -0.565 0.000 0.226 490 G HA3 -0.280 3.341 3.960 -0.565 0.000 0.226 490 G C 0.538 175.442 174.900 0.008 0.000 0.996 490 G CA 0.781 45.885 45.100 0.006 0.000 0.626 490 G HN 0.703 nan 8.290 nan 0.000 0.509 491 S N -0.347 115.356 115.700 0.006 0.000 2.633 491 S HA 0.678 4.809 4.470 -0.565 0.000 0.257 491 S C 0.065 174.669 174.600 0.008 0.000 1.265 491 S CA 0.732 58.934 58.200 0.004 0.000 0.980 491 S CB 1.584 64.785 63.200 0.001 0.000 1.017 491 S HN 0.668 nan 8.310 nan 0.000 0.577 492 T N 1.095 115.648 114.554 -0.002 0.000 2.848 492 T HA 0.472 4.483 4.350 -0.565 0.000 0.285 492 T C -0.867 173.824 174.700 -0.015 0.000 0.995 492 T CA -0.572 61.527 62.100 -0.002 0.000 0.970 492 T CB 0.912 69.765 68.868 -0.025 0.000 0.976 492 T HN 0.578 nan 8.240 nan 0.000 0.441 493 L N 3.504 124.753 121.223 0.044 0.000 2.282 493 L HA 0.649 4.650 4.340 -0.565 0.000 0.288 493 L C 0.810 177.708 176.870 0.047 0.000 1.033 493 L CA 0.465 55.340 54.840 0.058 0.000 0.807 493 L CB 0.397 42.538 42.059 0.136 0.000 1.209 493 L HN 0.992 nan 8.230 nan 0.000 0.423 494 G N 4.173 112.900 108.800 -0.122 0.000 2.527 494 G HA2 -0.240 3.381 3.960 -0.565 0.000 0.227 494 G HA3 -0.240 3.381 3.960 -0.565 0.000 0.227 494 G C -0.663 173.929 174.900 -0.513 0.000 1.291 494 G CA -0.301 44.665 45.100 -0.223 0.000 0.904 494 G HN 0.661 nan 8.290 nan 0.000 0.577 495 D N 1.545 121.793 120.400 -0.252 0.000 2.365 495 D HA 0.475 4.776 4.640 -0.565 0.000 0.237 495 D C -0.898 175.359 176.300 -0.071 0.000 1.190 495 D CA -1.679 52.229 54.000 -0.153 0.000 0.867 495 D CB 1.314 42.327 40.800 0.355 0.000 1.050 495 D HN -0.003 nan 8.370 nan 0.000 0.491 496 P HA -0.100 nan 4.420 nan 0.000 0.219 496 P C 0.960 178.280 177.300 0.033 0.000 1.146 496 P CA 0.875 63.955 63.100 -0.032 0.000 0.808 496 P CB 0.251 31.931 31.700 -0.033 0.000 0.779 497 A N -0.287 122.581 122.820 0.081 0.000 2.070 497 A HA -0.159 3.822 4.320 -0.565 0.000 0.220 497 A C 1.719 179.373 177.584 0.117 0.000 1.159 497 A CA 1.509 53.614 52.037 0.113 0.000 0.656 497 A CB -0.932 18.164 19.000 0.161 0.000 0.800 497 A HN 0.177 nan 8.150 nan 0.000 0.453 498 N N -0.516 118.248 118.700 0.108 0.000 2.214 498 N HA 0.118 4.519 4.740 -0.565 0.000 0.214 498 N C 1.202 176.752 175.510 0.068 0.000 1.132 498 N CA 0.345 53.467 53.050 0.119 0.000 0.856 498 N CB 0.521 39.092 38.487 0.140 0.000 1.020 498 N HN 0.205 nan 8.380 nan 0.000 0.509 499 V N 1.374 121.301 119.914 0.022 0.000 2.278 499 V HA -0.302 3.479 4.120 -0.565 0.000 0.251 499 V C 2.634 178.715 176.094 -0.023 0.000 1.062 499 V CA 1.941 64.229 62.300 -0.019 0.000 1.038 499 V CB -0.449 31.372 31.823 -0.003 0.000 0.646 499 V HN 0.392 nan 8.190 nan 0.000 0.447 500 Q N -1.129 118.666 119.800 -0.008 0.000 2.079 500 Q HA -0.227 3.774 4.340 -0.565 0.000 0.200 500 Q C 2.158 178.037 176.000 -0.202 0.000 0.974 500 Q CA 2.038 57.789 55.803 -0.087 0.000 0.840 500 Q CB -0.173 28.534 28.738 -0.051 0.000 0.898 500 Q HN 0.638 nan 8.270 nan 0.000 0.430 501 F N 0.823 120.607 119.950 -0.278 0.000 2.186 501 F HA -0.108 4.076 4.527 -0.573 0.000 0.299 501 F C 2.069 177.762 175.800 -0.178 0.000 1.090 501 F CA 1.750 59.556 58.000 -0.324 0.000 1.307 501 F CB -0.486 38.438 39.000 -0.126 0.000 1.019 501 F HN -0.017 nan 8.300 nan 0.000 0.489 502 T N 0.152 114.633 114.554 -0.122 0.000 2.803 502 T HA -0.206 3.805 4.350 -0.565 0.000 0.269 502 T C 1.715 176.354 174.700 -0.102 0.000 1.052 502 T CA 1.896 63.907 62.100 -0.149 0.000 1.136 502 T CB -0.299 68.491 68.868 -0.130 0.000 0.864 502 T HN 0.427 nan 8.240 nan 0.000 0.467 503 E N 0.265 120.395 120.200 -0.116 0.000 2.158 503 E HA 0.081 4.092 4.350 -0.565 0.000 0.191 503 E C 2.108 178.630 176.600 -0.131 0.000 0.982 503 E CA 0.490 56.848 56.400 -0.070 0.000 0.823 503 E CB -0.088 29.576 29.700 -0.061 0.000 0.766 503 E HN 0.477 nan 8.360 nan 0.000 0.468 504 I N 0.683 121.103 120.570 -0.251 0.000 2.493 504 I HA -0.265 3.566 4.170 -0.565 0.000 0.254 504 I C 2.115 178.104 176.117 -0.214 0.000 1.160 504 I CA 0.467 61.633 61.300 -0.223 0.000 1.445 504 I CB -0.214 37.627 38.000 -0.265 0.000 1.086 504 I HN 0.261 nan 8.210 nan 0.000 0.433 505 C N 0.477 119.580 119.300 -0.328 0.000 2.518 505 C HA -0.059 4.062 4.460 -0.565 0.000 0.279 505 C C 2.692 177.704 174.990 0.038 0.000 1.279 505 C CA -0.032 58.844 59.018 -0.237 0.000 1.703 505 C CB -0.525 26.958 27.740 -0.427 0.000 2.072 505 C HN 0.384 nan 8.230 nan 0.000 0.487 506 I N 1.648 122.300 120.570 0.137 0.000 2.145 506 I HA -0.270 3.561 4.170 -0.565 0.000 0.244 506 I C 2.641 178.784 176.117 0.042 0.000 1.075 506 I CA 1.927 63.322 61.300 0.158 0.000 1.332 506 I CB -1.639 36.441 38.000 0.133 0.000 1.033 506 I HN 0.583 nan 8.210 nan 0.000 0.410 507 Q N 0.371 120.163 119.800 -0.013 0.000 2.364 507 Q HA -0.236 3.765 4.340 -0.565 0.000 0.207 507 Q C 1.971 177.932 176.000 -0.065 0.000 0.970 507 Q CA 1.191 56.962 55.803 -0.054 0.000 0.888 507 Q CB 0.045 28.731 28.738 -0.087 0.000 0.951 507 Q HN 0.372 nan 8.270 nan 0.000 0.469 508 Q N -0.920 118.854 119.800 -0.044 0.000 2.408 508 Q HA 0.151 4.152 4.340 -0.565 0.000 0.205 508 Q C 0.836 176.822 176.000 -0.024 0.000 0.919 508 Q CA 1.212 56.991 55.803 -0.041 0.000 0.932 508 Q CB 0.691 29.404 28.738 -0.042 0.000 1.058 508 Q HN 0.548 nan 8.270 nan 0.000 0.517 509 G N -1.715 107.090 108.800 0.009 0.000 2.813 509 G HA2 -0.205 3.416 3.960 -0.565 0.000 0.194 509 G HA3 -0.205 3.416 3.960 -0.565 0.000 0.194 509 G C -0.436 174.511 174.900 0.078 0.000 1.010 509 G CA -0.358 44.752 45.100 0.016 0.000 0.771 509 G HN 0.229 nan 8.290 nan 0.000 0.485 510 W N 3.113 124.361 121.300 -0.087 0.000 2.253 510 W HA 0.505 4.822 4.660 -0.572 0.000 0.348 510 W C 0.306 176.805 176.519 -0.033 0.000 1.267 510 W CA 0.441 57.749 57.345 -0.061 0.000 1.298 510 W CB 0.494 29.918 29.460 -0.060 0.000 1.181 510 W HN 0.032 nan 8.180 nan 0.000 0.585 511 K N 5.261 125.274 120.400 -0.645 0.000 2.478 511 K HA 0.542 4.523 4.320 -0.565 0.000 0.236 511 K C -0.253 175.667 176.600 -1.134 0.000 1.021 511 K CA -0.655 55.251 56.287 -0.635 0.000 1.010 511 K CB 0.721 33.006 32.500 -0.359 0.000 1.331 511 K HN 0.439 nan 8.250 nan 0.000 0.470 512 A N 3.312 125.458 122.820 -1.123 0.000 2.450 512 A HA 0.246 4.227 4.320 -0.565 0.000 0.255 512 A C -1.669 175.596 177.584 -0.533 0.000 1.096 512 A CA -1.023 50.351 52.037 -1.104 0.000 0.778 512 A CB 0.108 18.852 19.000 -0.426 0.000 1.031 512 A HN 0.455 nan 8.150 nan 0.000 0.494 513 P HA -0.005 nan 4.420 nan 0.000 0.237 513 P C 0.143 177.324 177.300 -0.200 0.000 1.178 513 P CA 0.040 63.035 63.100 -0.175 0.000 0.766 513 P CB 0.168 31.851 31.700 -0.028 0.000 0.876 514 R N -1.547 118.738 120.500 -0.359 0.000 3.525 514 R HA -0.121 3.880 4.340 -0.565 0.000 0.276 514 R C 0.651 176.821 176.300 -0.217 0.000 1.116 514 R CA 0.943 56.662 56.100 -0.635 0.000 0.745 514 R CB -2.575 27.419 30.300 -0.510 0.000 1.185 514 R HN 0.351 nan 8.270 nan 0.000 0.454 515 G N -0.783 108.041 108.800 0.040 0.000 2.552 515 G HA2 0.434 4.055 3.960 -0.565 0.000 0.318 515 G HA3 0.434 4.055 3.960 -0.565 0.000 0.318 515 G C 0.672 175.681 174.900 0.180 0.000 1.240 515 G CA -0.206 44.960 45.100 0.110 0.000 1.002 515 G HN 0.212 nan 8.290 nan 0.000 0.493 516 R N -1.366 119.192 120.500 0.096 0.000 2.119 516 R HA 0.149 4.150 4.340 -0.565 0.000 0.222 516 R C 0.063 176.168 176.300 -0.325 0.000 1.088 516 R CA 0.844 56.888 56.100 -0.093 0.000 0.984 516 R CB -0.106 30.093 30.300 -0.169 0.000 0.884 516 R HN 0.344 nan 8.270 nan 0.000 0.447 517 F N 1.575 121.526 119.950 0.002 0.000 2.530 517 F HA 0.307 4.494 4.527 -0.567 0.000 0.318 517 F C -1.033 174.766 175.800 -0.001 0.000 1.356 517 F CA -1.104 56.670 58.000 -0.376 0.000 1.135 517 F CB 0.893 39.486 39.000 -0.677 0.000 1.315 517 F HN -0.183 nan 8.300 nan 0.000 0.549 518 D N 1.626 122.267 120.400 0.401 0.000 2.313 518 D HA 0.169 4.470 4.640 -0.565 0.000 0.239 518 D C 0.172 176.813 176.300 0.567 0.000 1.142 518 D CA -0.083 54.218 54.000 0.503 0.000 0.847 518 D CB 2.250 43.389 40.800 0.564 0.000 1.082 518 D HN -0.030 nan 8.370 nan 0.000 0.480 519 V N 3.842 124.041 119.914 0.475 0.000 2.475 519 V HA -0.078 3.703 4.120 -0.565 0.000 0.292 519 V C 1.094 177.264 176.094 0.126 0.000 1.003 519 V CA 0.047 62.485 62.300 0.230 0.000 1.120 519 V CB -0.226 31.681 31.823 0.139 0.000 0.937 519 V HN 0.357 nan 8.190 nan 0.000 0.476 520 L N 8.661 129.854 121.223 -0.051 0.000 2.473 520 L HA 0.302 4.303 4.340 -0.565 0.000 0.268 520 L C -1.674 175.015 176.870 -0.302 0.000 1.215 520 L CA -1.143 53.507 54.840 -0.316 0.000 0.823 520 L CB 0.521 42.490 42.059 -0.149 0.000 1.099 520 L HN 0.484 nan 8.230 nan 0.000 0.483 521 P HA 0.268 nan 4.420 nan 0.000 0.285 521 P C -1.151 176.105 177.300 -0.073 0.000 1.269 521 P CA -0.631 62.291 63.100 -0.298 0.000 0.844 521 P CB 1.152 32.530 31.700 -0.538 0.000 1.094 522 L N 1.875 123.138 121.223 0.067 0.000 2.380 522 L HA 0.302 4.303 4.340 -0.565 0.000 0.273 522 L C 0.748 177.717 176.870 0.165 0.000 1.138 522 L CA -0.365 54.571 54.840 0.159 0.000 0.832 522 L CB 0.193 42.382 42.059 0.216 0.000 1.124 522 L HN 0.253 nan 8.230 nan 0.000 0.454 523 L N 5.476 126.823 121.223 0.205 0.000 2.324 523 L HA 0.459 4.460 4.340 -0.565 0.000 0.274 523 L C -0.808 176.073 176.870 0.018 0.000 1.012 523 L CA -0.384 54.497 54.840 0.068 0.000 0.859 523 L CB 0.824 42.975 42.059 0.154 0.000 1.224 523 L HN 0.528 nan 8.230 nan 0.000 0.429 524 L N 4.220 125.441 121.223 -0.004 0.000 2.295 524 L HA 0.472 4.473 4.340 -0.565 0.000 0.285 524 L C -0.198 176.567 176.870 -0.175 0.000 1.035 524 L CA -0.349 54.468 54.840 -0.038 0.000 0.806 524 L CB 1.782 43.857 42.059 0.027 0.000 1.214 524 L HN 0.554 nan 8.230 nan 0.000 0.426 525 Q N 2.884 122.574 119.800 -0.183 0.000 2.333 525 Q HA 0.717 4.718 4.340 -0.565 0.000 0.265 525 Q C -1.387 174.457 176.000 -0.259 0.000 0.989 525 Q CA -0.592 55.060 55.803 -0.252 0.000 0.842 525 Q CB 2.076 30.709 28.738 -0.176 0.000 1.262 525 Q HN 0.778 nan 8.270 nan 0.000 0.451 526 A N 4.144 126.749 122.820 -0.359 0.000 2.355 526 A HA 0.457 4.438 4.320 -0.565 0.000 0.317 526 A C -0.033 177.066 177.584 -0.808 0.000 1.094 526 A CA -0.526 51.086 52.037 -0.709 0.000 0.764 526 A CB 0.958 19.788 19.000 -0.284 0.000 1.230 526 A HN 0.996 nan 8.150 nan 0.000 0.448 527 N N 0.510 118.348 118.700 -1.437 0.000 2.693 527 N HA -0.230 4.171 4.740 -0.565 0.000 0.249 527 N C 1.046 176.366 175.510 -0.317 0.000 1.119 527 N CA 2.504 55.181 53.050 -0.621 0.000 0.717 527 N CB -0.900 37.437 38.487 -0.250 0.000 1.071 527 N HN 2.174 nan 8.380 nan 0.000 0.555 528 G N -1.817 106.790 108.800 -0.323 0.000 2.179 528 G HA2 -0.338 3.283 3.960 -0.565 0.000 0.260 528 G HA3 -0.338 3.283 3.960 -0.565 0.000 0.260 528 G C 0.325 175.147 174.900 -0.130 0.000 0.977 528 G CA 0.441 45.424 45.100 -0.194 0.000 0.641 528 G HN 0.530 nan 8.290 nan 0.000 0.533 529 N N 1.199 119.787 118.700 -0.187 0.000 2.317 529 N HA 0.324 4.725 4.740 -0.565 0.000 0.245 529 N C -0.113 175.285 175.510 -0.187 0.000 1.294 529 N CA -0.136 52.840 53.050 -0.124 0.000 0.924 529 N CB 0.252 38.664 38.487 -0.125 0.000 1.186 529 N HN 0.193 nan 8.380 nan 0.000 0.495 530 D N 1.021 121.341 120.400 -0.134 0.000 2.399 530 D HA 0.165 4.465 4.640 -0.565 0.000 0.241 530 D C -1.773 174.259 176.300 -0.446 0.000 1.133 530 D CA -0.646 53.170 54.000 -0.308 0.000 0.890 530 D CB 0.093 40.850 40.800 -0.071 0.000 1.201 530 D HN 0.289 nan 8.370 nan 0.000 0.432 531 P HA 0.145 nan 4.420 nan 0.000 0.272 531 P C -0.705 176.356 177.300 -0.398 0.000 1.240 531 P CA -0.256 62.434 63.100 -0.683 0.000 0.791 531 P CB 1.144 32.043 31.700 -1.334 0.000 0.978 532 E N 0.044 120.078 120.200 -0.275 0.000 2.317 532 E HA 0.452 4.463 4.350 -0.565 0.000 0.270 532 E C -0.599 175.797 176.600 -0.340 0.000 0.885 532 E CA -0.944 55.285 56.400 -0.286 0.000 0.760 532 E CB 1.823 31.355 29.700 -0.281 0.000 1.227 532 E HN 0.339 nan 8.360 nan 0.000 0.434 533 L N 1.992 122.931 121.223 -0.473 0.000 2.399 533 L HA 0.532 4.533 4.340 -0.565 0.000 0.266 533 L C -0.812 175.563 176.870 -0.824 0.000 1.114 533 L CA -0.213 54.381 54.840 -0.409 0.000 0.804 533 L CB 0.349 42.252 42.059 -0.260 0.000 1.146 533 L HN 0.485 nan 8.230 nan 0.000 0.451 534 F N -0.044 119.769 119.950 -0.230 0.000 2.635 534 F HA 0.249 3.621 4.527 -1.924 0.000 0.314 534 F C -0.272 175.416 175.800 -0.187 0.000 1.119 534 F CA -0.623 57.151 58.000 -0.377 0.000 1.000 534 F CB 1.739 40.338 39.000 -0.668 0.000 1.278 534 F HN 0.330 nan 8.300 nan 0.000 0.446 535 Q N 3.851 123.668 119.800 0.028 0.000 2.303 535 Q HA 0.537 4.538 4.340 -0.565 0.000 0.257 535 Q C -0.741 175.423 176.000 0.273 0.000 0.941 535 Q CA -0.530 55.356 55.803 0.139 0.000 0.931 535 Q CB 0.997 29.821 28.738 0.144 0.000 1.215 535 Q HN 0.695 nan 8.270 nan 0.000 0.437 536 I N 7.015 127.761 120.570 0.294 0.000 2.598 536 I HA 0.052 3.883 4.170 -0.565 0.000 0.284 536 I C -1.917 174.335 176.117 0.225 0.000 1.140 536 I CA -1.782 59.704 61.300 0.311 0.000 1.420 536 I CB 0.494 38.578 38.000 0.141 0.000 1.387 536 I HN 0.501 nan 8.210 nan 0.000 0.553 537 P HA -0.058 nan 4.420 nan 0.000 0.253 537 P C -1.959 175.409 177.300 0.113 0.000 1.159 537 P CA -0.565 62.632 63.100 0.161 0.000 0.779 537 P CB 0.025 31.802 31.700 0.127 0.000 0.745 538 P HA -0.261 nan 4.420 nan 0.000 0.218 538 P C 1.414 178.759 177.300 0.075 0.000 1.152 538 P CA 1.472 64.631 63.100 0.097 0.000 0.857 538 P CB -0.229 31.531 31.700 0.099 0.000 0.787 539 E N -0.255 119.986 120.200 0.067 0.000 2.409 539 E HA -0.132 3.879 4.350 -0.565 0.000 0.198 539 E C 1.573 178.199 176.600 0.042 0.000 1.024 539 E CA 0.989 57.419 56.400 0.050 0.000 0.861 539 E CB -0.951 28.776 29.700 0.045 0.000 0.788 539 E HN 0.336 nan 8.360 nan 0.000 0.521 540 L N 0.829 122.079 121.223 0.046 0.000 2.554 540 L HA 0.151 4.152 4.340 -0.565 0.000 0.225 540 L C 0.543 177.436 176.870 0.037 0.000 1.104 540 L CA -0.078 54.782 54.840 0.033 0.000 0.866 540 L CB 0.732 42.803 42.059 0.019 0.000 1.047 540 L HN -0.115 nan 8.230 nan 0.000 0.468 541 V N 2.427 122.368 119.914 0.045 0.000 2.322 541 V HA 0.120 3.901 4.120 -0.565 0.000 0.258 541 V C 0.037 176.167 176.094 0.060 0.000 1.074 541 V CA -0.453 61.874 62.300 0.045 0.000 0.909 541 V CB 1.128 32.975 31.823 0.040 0.000 1.090 541 V HN 0.058 nan 8.190 nan 0.000 0.486 542 L N 5.991 127.253 121.223 0.065 0.000 2.313 542 L HA 0.456 4.457 4.340 -0.565 0.000 0.282 542 L C 0.121 177.033 176.870 0.071 0.000 1.092 542 L CA 0.696 55.567 54.840 0.052 0.000 0.831 542 L CB 0.402 42.486 42.059 0.041 0.000 1.159 542 L HN 0.651 nan 8.230 nan 0.000 0.442 543 E N 3.348 123.571 120.200 0.038 0.000 2.277 543 E HA 0.608 4.619 4.350 -0.565 0.000 0.266 543 E C -1.430 175.127 176.600 -0.072 0.000 0.901 543 E CA -1.022 55.402 56.400 0.041 0.000 0.782 543 E CB 2.519 32.277 29.700 0.097 0.000 1.228 543 E HN 0.394 nan 8.360 nan 0.000 0.424 544 V N 3.381 123.221 119.914 -0.122 0.000 2.444 544 V HA 0.334 4.115 4.120 -0.565 0.000 0.294 544 V C -2.286 173.767 176.094 -0.067 0.000 1.022 544 V CA -1.888 60.278 62.300 -0.222 0.000 0.850 544 V CB 1.554 32.983 31.823 -0.655 0.000 0.992 544 V HN 0.557 nan 8.190 nan 0.000 0.426 545 P HA 0.293 nan 4.420 nan 0.000 0.281 545 P C -0.897 176.441 177.300 0.063 0.000 1.252 545 P CA -0.192 62.905 63.100 -0.006 0.000 0.778 545 P CB 1.139 32.833 31.700 -0.010 0.000 0.895 546 I N 5.152 125.803 120.570 0.136 0.000 2.325 546 I HA 0.315 4.146 4.170 -0.565 0.000 0.291 546 I C 1.166 177.491 176.117 0.347 0.000 1.019 546 I CA -0.297 61.160 61.300 0.262 0.000 1.302 546 I CB 0.286 38.526 38.000 0.400 0.000 1.401 546 I HN 0.432 nan 8.210 nan 0.000 0.485 547 R N 5.230 125.907 120.500 0.295 0.000 2.837 547 R HA 0.488 4.489 4.340 -0.565 0.000 0.271 547 R C -1.047 175.312 176.300 0.097 0.000 0.993 547 R CA -0.709 55.575 56.100 0.306 0.000 0.931 547 R CB 2.004 32.438 30.300 0.223 0.000 1.206 547 R HN 0.548 nan 8.270 nan 0.000 0.474 548 H N 2.740 121.686 119.070 -0.206 0.000 2.467 548 H HA 0.287 4.504 4.556 -0.565 0.000 0.331 548 H C -1.682 173.311 175.328 -0.558 0.000 1.120 548 H CA -1.958 53.752 56.048 -0.564 0.000 1.270 548 H CB 2.255 31.516 29.762 -0.834 0.000 1.466 548 H HN 0.375 nan 8.280 nan 0.000 0.504 549 P HA 0.058 nan 4.420 nan 0.000 0.247 549 P C 0.077 177.118 177.300 -0.433 0.000 1.225 549 P CA 0.732 63.187 63.100 -1.074 0.000 0.768 549 P CB 0.523 31.289 31.700 -1.556 0.000 1.020 550 K N -1.787 118.533 120.400 -0.133 0.000 2.705 550 K HA 0.200 4.181 4.320 -0.565 0.000 0.197 550 K C 0.328 176.988 176.600 0.100 0.000 1.624 550 K CA -0.007 56.246 56.287 -0.057 0.000 1.197 550 K CB 0.467 32.884 32.500 -0.138 0.000 1.603 550 K HN 0.029 nan 8.250 nan 0.000 0.597 551 F N 2.785 122.578 119.950 -0.262 0.000 2.351 551 F HA 0.136 4.323 4.527 -0.565 0.000 0.362 551 F C 0.273 175.751 175.800 -0.537 0.000 1.131 551 F CA -0.800 56.822 58.000 -0.630 0.000 1.187 551 F CB 0.779 38.972 39.000 -1.345 0.000 1.434 551 F HN -0.048 nan 8.300 nan 0.000 0.553 552 D N 2.154 122.532 120.400 -0.037 0.000 2.351 552 D HA -0.166 4.135 4.640 -0.565 0.000 0.216 552 D C 1.844 178.194 176.300 0.084 0.000 0.968 552 D CA 0.961 54.982 54.000 0.036 0.000 0.899 552 D CB 0.028 40.884 40.800 0.093 0.000 0.907 552 D HN 0.646 nan 8.370 nan 0.000 0.514 553 W N -0.819 120.594 121.300 0.188 0.000 2.905 553 W HA 0.095 4.416 4.660 -0.565 0.000 0.251 553 W C 1.232 177.842 176.519 0.152 0.000 1.305 553 W CA -0.477 56.941 57.345 0.122 0.000 1.465 553 W CB -1.080 28.411 29.460 0.052 0.000 1.122 553 W HN -0.120 nan 8.180 nan 0.000 0.659 554 F N 3.963 123.679 119.950 -0.391 0.000 2.126 554 F HA -0.250 3.938 4.527 -0.566 0.000 0.299 554 F C 2.671 178.492 175.800 0.034 0.000 1.096 554 F CA 3.208 61.050 58.000 -0.264 0.000 1.255 554 F CB -0.238 38.530 39.000 -0.386 0.000 0.997 554 F HN -0.142 nan 8.300 nan 0.000 0.479 555 K N -0.623 119.879 120.400 0.170 0.000 2.281 555 K HA -0.194 3.787 4.320 -0.565 0.000 0.203 555 K C 1.254 177.892 176.600 0.063 0.000 1.046 555 K CA 1.817 58.178 56.287 0.123 0.000 0.938 555 K CB -0.641 31.933 32.500 0.123 0.000 0.737 555 K HN 0.258 nan 8.250 nan 0.000 0.458 556 D N 1.356 121.810 120.400 0.089 0.000 2.312 556 D HA -0.050 4.251 4.640 -0.565 0.000 0.211 556 D C 1.813 178.137 176.300 0.040 0.000 0.964 556 D CA 0.684 54.734 54.000 0.083 0.000 0.877 556 D CB 0.008 40.886 40.800 0.131 0.000 0.924 556 D HN 0.280 nan 8.370 nan 0.000 0.515 557 L N 0.154 121.359 121.223 -0.030 0.000 2.362 557 L HA -0.013 3.988 4.340 -0.565 0.000 0.219 557 L C 1.515 178.375 176.870 -0.016 0.000 1.134 557 L CA 0.679 55.473 54.840 -0.077 0.000 0.807 557 L CB -0.452 41.432 42.059 -0.292 0.000 0.927 557 L HN 0.086 nan 8.230 nan 0.000 0.447 558 G N 0.720 109.516 108.800 -0.006 0.000 2.246 558 G HA2 -0.273 3.348 3.960 -0.565 0.000 0.273 558 G HA3 -0.273 3.348 3.960 -0.565 0.000 0.273 558 G C -0.006 174.901 174.900 0.011 0.000 1.055 558 G CA -0.095 45.025 45.100 0.034 0.000 0.851 558 G HN 0.236 nan 8.290 nan 0.000 0.500 559 L N -0.411 120.769 121.223 -0.072 0.000 2.343 559 L HA 0.797 4.798 4.340 -0.565 0.000 0.275 559 L C 0.632 177.368 176.870 -0.222 0.000 1.056 559 L CA -0.637 54.101 54.840 -0.170 0.000 0.804 559 L CB 1.650 43.597 42.059 -0.187 0.000 1.203 559 L HN 0.491 nan 8.230 nan 0.000 0.440 560 K N 1.309 121.436 120.400 -0.455 0.000 2.579 560 K HA 0.505 4.486 4.320 -0.565 0.000 0.284 560 K C -2.040 174.634 176.600 0.124 0.000 0.990 560 K CA -1.041 55.137 56.287 -0.181 0.000 0.880 560 K CB 2.417 34.721 32.500 -0.326 0.000 1.488 560 K HN 0.575 nan 8.250 nan 0.000 0.425 561 W N 1.931 123.279 121.300 0.079 0.000 3.075 561 W HA 0.362 4.686 4.660 -0.560 0.000 0.334 561 W C -1.333 175.292 176.519 0.178 0.000 1.243 561 W CA -0.839 56.610 57.345 0.173 0.000 1.170 561 W CB 1.768 31.205 29.460 -0.038 0.000 1.452 561 W HN 0.699 nan 8.180 nan 0.000 0.572 562 Y N 0.295 120.514 120.300 -0.135 0.000 2.301 562 Y HA 0.549 4.763 4.550 -0.559 0.000 0.325 562 Y C 1.033 177.178 175.900 0.409 0.000 1.203 562 Y CA -0.043 58.075 58.100 0.031 0.000 1.255 562 Y CB 0.341 38.683 38.460 -0.197 0.000 1.232 562 Y HN 0.444 nan 8.280 nan 0.000 0.501 563 G N 1.755 110.813 108.800 0.431 0.000 2.572 563 G HA2 -0.012 3.609 3.960 -0.565 0.000 0.216 563 G HA3 -0.012 3.609 3.960 -0.565 0.000 0.216 563 G C -0.263 174.979 174.900 0.571 0.000 1.133 563 G CA 0.029 45.464 45.100 0.557 0.000 0.791 563 G HN 0.542 nan 8.290 nan 0.000 0.538 564 L N 2.522 124.034 121.223 0.482 0.000 2.277 564 L HA 0.473 4.474 4.340 -0.565 0.000 0.284 564 L C -2.304 174.710 176.870 0.241 0.000 1.028 564 L CA -2.589 52.434 54.840 0.304 0.000 0.835 564 L CB 1.699 43.877 42.059 0.198 0.000 1.215 564 L HN -0.180 nan 8.230 nan 0.000 0.425 565 P HA 0.335 nan 4.420 nan 0.000 0.287 565 P C -1.301 175.908 177.300 -0.152 0.000 1.294 565 P CA -0.383 62.563 63.100 -0.256 0.000 0.776 565 P CB 1.552 32.694 31.700 -0.931 0.000 0.889 566 A N 4.238 126.973 122.820 -0.143 0.000 2.984 566 A HA 0.314 4.295 4.320 -0.565 0.000 0.320 566 A C -0.212 177.133 177.584 -0.398 0.000 1.142 566 A CA -0.584 51.303 52.037 -0.250 0.000 0.772 566 A CB 0.310 19.197 19.000 -0.189 0.000 1.195 566 A HN 0.287 nan 8.150 nan 0.000 0.459 567 V N 2.460 122.002 119.914 -0.620 0.000 2.539 567 V HA 0.042 3.823 4.120 -0.565 0.000 0.300 567 V C 1.360 177.019 176.094 -0.726 0.000 1.019 567 V CA 1.709 63.580 62.300 -0.714 0.000 1.160 567 V CB 0.560 31.765 31.823 -1.031 0.000 0.901 567 V HN 1.039 nan 8.190 nan 0.000 0.481 568 S N 1.931 117.396 115.700 -0.393 0.000 2.701 568 S HA 0.071 4.202 4.470 -0.565 0.000 0.242 568 S C 0.866 175.385 174.600 -0.136 0.000 1.025 568 S CA -0.023 58.025 58.200 -0.255 0.000 1.016 568 S CB -0.039 63.051 63.200 -0.184 0.000 0.977 568 S HN 0.834 nan 8.310 nan 0.000 0.546 569 N N 1.036 119.656 118.700 -0.135 0.000 2.187 569 N HA 0.281 4.682 4.740 -0.565 0.000 0.212 569 N C 0.063 175.571 175.510 -0.003 0.000 1.152 569 N CA -0.286 52.721 53.050 -0.071 0.000 0.872 569 N CB -0.229 38.197 38.487 -0.102 0.000 1.025 569 N HN 0.370 nan 8.380 nan 0.000 0.514 570 M N 0.469 120.087 119.600 0.031 0.000 2.371 570 M HA 0.343 4.484 4.480 -0.565 0.000 0.301 570 M C -0.442 175.968 176.300 0.184 0.000 1.173 570 M CA -0.823 54.555 55.300 0.130 0.000 1.020 570 M CB 1.778 34.487 32.600 0.183 0.000 1.490 570 M HN 0.023 nan 8.290 nan 0.000 0.485 571 L N 2.183 123.517 121.223 0.185 0.000 2.313 571 L HA 0.495 4.496 4.340 -0.565 0.000 0.283 571 L C -1.412 175.561 176.870 0.171 0.000 1.013 571 L CA -0.922 54.017 54.840 0.166 0.000 0.816 571 L CB 1.251 43.361 42.059 0.086 0.000 1.236 571 L HN 0.535 nan 8.230 nan 0.000 0.419 572 L N 4.988 126.318 121.223 0.178 0.000 2.260 572 L HA 0.425 4.426 4.340 -0.565 0.000 0.289 572 L C -0.409 176.491 176.870 0.050 0.000 1.057 572 L CA 0.337 55.178 54.840 0.002 0.000 0.811 572 L CB 1.134 43.194 42.059 0.003 0.000 1.184 572 L HN 0.694 nan 8.230 nan 0.000 0.429 573 E N 5.426 125.575 120.200 -0.085 0.000 2.133 573 E HA 0.558 4.569 4.350 -0.565 0.000 0.274 573 E C -1.370 175.153 176.600 -0.128 0.000 0.930 573 E CA -0.436 55.924 56.400 -0.066 0.000 0.770 573 E CB 1.003 30.657 29.700 -0.078 0.000 1.104 573 E HN 0.678 nan 8.360 nan 0.000 0.403 574 I N 3.299 123.795 120.570 -0.124 0.000 2.499 574 I HA 0.312 4.143 4.170 -0.565 0.000 0.288 574 I C 0.720 176.587 176.117 -0.416 0.000 1.048 574 I CA -0.799 60.288 61.300 -0.354 0.000 1.062 574 I CB 2.101 39.877 38.000 -0.373 0.000 1.238 574 I HN 0.858 nan 8.210 nan 0.000 0.426 575 G N 4.213 112.706 108.800 -0.512 0.000 2.416 575 G HA2 -0.131 3.490 3.960 -0.565 0.000 0.301 575 G HA3 -0.131 3.490 3.960 -0.565 0.000 0.301 575 G C 1.062 175.991 174.900 0.047 0.000 0.985 575 G CA 0.984 46.011 45.100 -0.121 0.000 0.934 575 G HN 1.567 nan 8.290 nan 0.000 0.513 576 G N -1.994 106.792 108.800 -0.022 0.000 2.253 576 G HA2 -0.260 3.361 3.960 -0.565 0.000 0.251 576 G HA3 -0.260 3.361 3.960 -0.565 0.000 0.251 576 G C 0.563 175.420 174.900 -0.072 0.000 0.998 576 G CA 0.482 45.581 45.100 -0.001 0.000 0.621 576 G HN 1.265 nan 8.290 nan 0.000 0.524 577 L N 0.901 122.026 121.223 -0.164 0.000 2.395 577 L HA 0.548 4.549 4.340 -0.565 0.000 0.269 577 L C 0.348 176.996 176.870 -0.371 0.000 1.133 577 L CA -0.285 54.347 54.840 -0.347 0.000 0.812 577 L CB 0.877 42.617 42.059 -0.532 0.000 1.125 577 L HN 0.202 nan 8.230 nan 0.000 0.452 578 E N 2.619 122.537 120.200 -0.470 0.000 2.165 578 E HA 0.365 4.376 4.350 -0.565 0.000 0.266 578 E C -1.492 174.833 176.600 -0.458 0.000 0.889 578 E CA -0.369 55.839 56.400 -0.320 0.000 0.756 578 E CB 1.564 31.169 29.700 -0.159 0.000 1.131 578 E HN 0.277 nan 8.360 nan 0.000 0.411 579 F N 1.894 121.817 119.950 -0.045 0.000 2.293 579 F HA 0.105 4.292 4.527 -0.568 0.000 0.370 579 F C 1.442 177.271 175.800 0.048 0.000 1.090 579 F CA -0.524 57.471 58.000 -0.008 0.000 1.133 579 F CB 1.189 40.165 39.000 -0.039 0.000 1.360 579 F HN 0.418 nan 8.300 nan 0.000 0.489 580 S N 1.140 116.948 115.700 0.181 0.000 2.481 580 S HA 0.214 4.345 4.470 -0.565 0.000 0.231 580 S C 0.817 175.533 174.600 0.193 0.000 0.996 580 S CA 0.289 58.582 58.200 0.155 0.000 0.942 580 S CB 0.059 63.327 63.200 0.112 0.000 0.768 580 S HN 0.492 nan 8.310 nan 0.000 0.520 581 A N 1.025 124.009 122.820 0.273 0.000 2.363 581 A HA 0.591 4.572 4.320 -0.565 0.000 0.296 581 A C -0.110 177.696 177.584 0.370 0.000 1.237 581 A CA -0.680 51.542 52.037 0.309 0.000 0.773 581 A CB 0.275 19.475 19.000 0.334 0.000 1.153 581 A HN 0.961 nan 8.150 nan 0.000 0.473 582 C N 0.906 120.367 119.300 0.268 0.000 3.235 582 C HA 0.469 4.590 4.460 -0.565 0.000 0.198 582 C C -2.689 172.408 174.990 0.178 0.000 1.527 582 C CA -1.792 57.356 59.018 0.216 0.000 1.167 582 C CB -0.260 27.641 27.740 0.269 0.000 1.938 582 C HN 0.580 nan 8.230 nan 0.000 0.593 583 P HA 0.264 nan 4.420 nan 0.000 0.265 583 P C -0.570 176.719 177.300 -0.020 0.000 1.193 583 P CA 1.048 64.075 63.100 -0.121 0.000 0.765 583 P CB 0.455 32.053 31.700 -0.171 0.000 0.823 584 F N 0.058 119.938 119.950 -0.118 0.000 2.603 584 F HA 0.809 4.998 4.527 -0.562 0.000 0.317 584 F C -0.639 175.082 175.800 -0.132 0.000 1.066 584 F CA -1.285 56.657 58.000 -0.097 0.000 0.941 584 F CB 1.600 40.407 39.000 -0.322 0.000 1.291 584 F HN 0.431 nan 8.300 nan 0.000 0.472 585 S N -0.194 115.627 115.700 0.201 0.000 2.547 585 S HA 0.889 5.020 4.470 -0.565 0.000 0.270 585 S C -0.803 173.756 174.600 -0.069 0.000 1.150 585 S CA -0.169 58.068 58.200 0.061 0.000 0.850 585 S CB 1.373 64.679 63.200 0.177 0.000 1.118 585 S HN 1.519 nan 8.310 nan 0.000 0.461 586 G N 0.143 108.849 108.800 -0.157 0.000 3.190 586 G HA2 0.745 4.366 3.960 -0.565 0.000 0.191 586 G HA3 0.745 4.366 3.960 -0.565 0.000 0.191 586 G C -1.344 173.543 174.900 -0.021 0.000 1.523 586 G CA -0.109 44.813 45.100 -0.296 0.000 0.842 586 G HN 1.263 nan 8.290 nan 0.000 0.782 587 W N -1.635 119.657 121.300 -0.014 0.000 3.074 587 W HA 0.780 5.101 4.660 -0.567 0.000 0.332 587 W C -1.582 174.922 176.519 -0.026 0.000 1.253 587 W CA -2.183 55.165 57.345 0.005 0.000 1.180 587 W CB 0.352 29.860 29.460 0.080 0.000 1.445 587 W HN 0.431 nan 8.180 nan 0.000 0.573 588 Y N 2.389 122.865 120.300 0.293 0.000 2.326 588 Y HA 0.313 4.523 4.550 -0.566 0.000 0.333 588 Y C 0.903 176.852 175.900 0.081 0.000 1.240 588 Y CA -0.583 57.565 58.100 0.081 0.000 1.365 588 Y CB 1.206 39.605 38.460 -0.103 0.000 1.289 588 Y HN 0.407 nan 8.280 nan 0.000 0.548 589 M N 2.038 121.777 119.600 0.233 0.000 2.300 589 M HA 0.334 4.475 4.480 -0.565 0.000 0.348 589 M C 1.110 177.399 176.300 -0.018 0.000 1.151 589 M CA -0.038 55.328 55.300 0.111 0.000 1.046 589 M CB 1.331 33.972 32.600 0.068 0.000 1.647 589 M HN 0.879 nan 8.290 nan 0.000 0.451 590 G N 1.445 110.205 108.800 -0.066 0.000 2.574 590 G HA2 -0.324 3.297 3.960 -0.565 0.000 0.220 590 G HA3 -0.324 3.297 3.960 -0.565 0.000 0.220 590 G C 1.149 175.908 174.900 -0.235 0.000 1.173 590 G CA 1.880 46.871 45.100 -0.180 0.000 0.772 590 G HN 0.893 nan 8.290 nan 0.000 0.585 591 T N -0.684 113.770 114.554 -0.167 0.000 2.849 591 T HA -0.095 3.916 4.350 -0.565 0.000 0.270 591 T C 1.935 176.466 174.700 -0.282 0.000 1.066 591 T CA 1.730 63.684 62.100 -0.243 0.000 1.130 591 T CB -0.360 68.334 68.868 -0.291 0.000 0.864 591 T HN 0.548 nan 8.240 nan 0.000 0.481 592 E N 0.867 120.914 120.200 -0.255 0.000 2.097 592 E HA -0.087 3.924 4.350 -0.565 0.000 0.196 592 E C 2.073 178.366 176.600 -0.511 0.000 1.000 592 E CA 1.571 57.816 56.400 -0.260 0.000 0.804 592 E CB -0.315 29.365 29.700 -0.033 0.000 0.740 592 E HN 0.628 nan 8.360 nan 0.000 0.454 593 I N -0.166 119.937 120.570 -0.779 0.000 2.385 593 I HA -0.026 3.805 4.170 -0.565 0.000 0.244 593 I C 2.579 178.109 176.117 -0.978 0.000 1.089 593 I CA 0.793 61.360 61.300 -1.220 0.000 1.410 593 I CB -0.439 36.651 38.000 -1.517 0.000 1.117 593 I HN 0.084 nan 8.210 nan 0.000 0.429 594 G N 0.754 109.200 108.800 -0.589 0.000 2.422 594 G HA2 -0.130 3.491 3.960 -0.565 0.000 0.218 594 G HA3 -0.130 3.491 3.960 -0.565 0.000 0.218 594 G C 1.607 176.436 174.900 -0.119 0.000 1.146 594 G CA 1.044 46.002 45.100 -0.236 0.000 0.769 594 G HN 0.213 nan 8.290 nan 0.000 0.547 595 V N 0.327 120.123 119.914 -0.198 0.000 2.341 595 V HA 0.048 3.829 4.120 -0.565 0.000 0.240 595 V C 2.833 178.850 176.094 -0.129 0.000 1.035 595 V CA 1.098 63.314 62.300 -0.141 0.000 1.033 595 V CB -0.331 31.379 31.823 -0.188 0.000 0.678 595 V HN 0.126 nan 8.190 nan 0.000 0.464 596 R N 0.940 121.326 120.500 -0.191 0.000 2.052 596 R HA 0.019 4.020 4.340 -0.565 0.000 0.226 596 R C 2.053 178.280 176.300 -0.121 0.000 1.145 596 R CA 1.230 57.240 56.100 -0.151 0.000 0.952 596 R CB -1.304 28.893 30.300 -0.172 0.000 0.847 596 R HN 0.471 nan 8.270 nan 0.000 0.431 597 N N 0.478 119.009 118.700 -0.282 0.000 2.188 597 N HA -0.126 4.275 4.740 -0.565 0.000 0.184 597 N C 1.925 177.454 175.510 0.032 0.000 1.018 597 N CA 1.243 54.131 53.050 -0.270 0.000 0.858 597 N CB -0.302 37.596 38.487 -0.981 0.000 0.989 597 N HN 0.429 nan 8.380 nan 0.000 0.426 598 Y N -0.712 119.505 120.300 -0.139 0.000 2.347 598 Y HA 0.048 4.258 4.550 -0.566 0.000 0.294 598 Y C 1.925 177.875 175.900 0.083 0.000 1.117 598 Y CA 0.180 58.288 58.100 0.013 0.000 1.184 598 Y CB 0.321 38.767 38.460 -0.022 0.000 1.047 598 Y HN 0.059 nan 8.280 nan 0.000 0.546 599 C N -0.759 118.652 119.300 0.186 0.000 2.912 599 C HA 0.144 4.265 4.460 -0.565 0.000 0.274 599 C C 0.335 175.370 174.990 0.075 0.000 1.248 599 C CA -0.698 58.393 59.018 0.122 0.000 1.694 599 C CB -0.784 27.003 27.740 0.078 0.000 2.024 599 C HN 0.251 nan 8.230 nan 0.000 0.605 600 D N 1.849 122.285 120.400 0.060 0.000 2.472 600 D HA 0.008 4.309 4.640 -0.565 0.000 0.237 600 D C 1.083 177.420 176.300 0.063 0.000 1.141 600 D CA 0.467 54.490 54.000 0.038 0.000 0.875 600 D CB 0.491 41.311 40.800 0.033 0.000 1.192 600 D HN 0.216 nan 8.370 nan 0.000 0.450 601 N N 0.241 118.967 118.700 0.044 0.000 2.309 601 N HA -0.129 4.272 4.740 -0.565 0.000 0.182 601 N C 1.252 176.792 175.510 0.049 0.000 1.018 601 N CA 0.617 53.697 53.050 0.050 0.000 0.876 601 N CB -0.017 38.492 38.487 0.038 0.000 0.972 601 N HN 0.371 nan 8.380 nan 0.000 0.434 602 S N -0.340 115.387 115.700 0.046 0.000 2.605 602 S HA 0.246 4.377 4.470 -0.565 0.000 0.217 602 S C 1.067 175.700 174.600 0.056 0.000 0.958 602 S CA -0.347 57.879 58.200 0.043 0.000 0.919 602 S CB 0.615 63.839 63.200 0.040 0.000 0.780 602 S HN -0.001 nan 8.310 nan 0.000 0.507 603 R N 0.253 120.805 120.500 0.086 0.000 2.893 603 R HA 0.399 4.400 4.340 -0.565 0.000 0.159 603 R C 0.707 177.080 176.300 0.121 0.000 1.366 603 R CA -0.588 55.597 56.100 0.142 0.000 0.929 603 R CB -1.110 29.324 30.300 0.223 0.000 1.796 603 R HN 0.274 nan 8.270 nan 0.000 0.464 604 Y N 1.613 122.016 120.300 0.172 0.000 2.574 604 Y HA -0.105 4.105 4.550 -0.567 0.000 0.294 604 Y C 0.603 176.569 175.900 0.110 0.000 1.142 604 Y CA 0.838 59.032 58.100 0.156 0.000 1.314 604 Y CB -0.559 38.051 38.460 0.250 0.000 0.991 604 Y HN 0.499 nan 8.280 nan 0.000 0.555 605 N N 0.979 119.814 118.700 0.225 0.000 2.684 605 N HA -0.236 4.165 4.740 -0.565 0.000 0.284 605 N C 0.208 175.809 175.510 0.152 0.000 1.067 605 N CA 0.847 53.990 53.050 0.154 0.000 0.791 605 N CB -1.144 37.403 38.487 0.100 0.000 0.934 605 N HN 0.660 nan 8.380 nan 0.000 0.566 606 I N -2.037 118.634 120.570 0.169 0.000 3.928 606 I HA 0.146 3.977 4.170 -0.565 0.000 0.335 606 I C 1.378 177.592 176.117 0.161 0.000 1.325 606 I CA -0.556 60.828 61.300 0.139 0.000 1.107 606 I CB -0.076 37.978 38.000 0.091 0.000 1.014 606 I HN 0.194 nan 8.210 nan 0.000 0.400 607 L N 1.134 122.467 121.223 0.183 0.000 2.012 607 L HA -0.185 3.816 4.340 -0.565 0.000 0.210 607 L C 2.623 179.692 176.870 0.331 0.000 1.073 607 L CA 1.917 56.901 54.840 0.240 0.000 0.748 607 L CB -0.489 41.680 42.059 0.183 0.000 0.891 607 L HN 0.377 nan 8.230 nan 0.000 0.431 608 E N -0.136 120.241 120.200 0.296 0.000 2.038 608 E HA -0.262 3.749 4.350 -0.565 0.000 0.195 608 E C 2.069 178.718 176.600 0.082 0.000 1.000 608 E CA 1.605 58.126 56.400 0.202 0.000 0.803 608 E CB -0.055 29.716 29.700 0.119 0.000 0.750 608 E HN 0.525 nan 8.360 nan 0.000 0.448 609 E N 0.152 120.395 120.200 0.071 0.000 2.070 609 E HA -0.202 3.809 4.350 -0.565 0.000 0.197 609 E C 2.201 178.812 176.600 0.017 0.000 1.004 609 E CA 1.491 57.902 56.400 0.018 0.000 0.805 609 E CB -0.070 29.646 29.700 0.027 0.000 0.744 609 E HN 0.100 nan 8.360 nan 0.000 0.451 610 V N 1.257 121.244 119.914 0.121 0.000 2.427 610 V HA -0.234 3.547 4.120 -0.565 0.000 0.248 610 V C 2.288 178.479 176.094 0.162 0.000 1.051 610 V CA 1.662 64.098 62.300 0.226 0.000 1.048 610 V CB -0.682 31.371 31.823 0.382 0.000 0.666 610 V HN 0.322 nan 8.190 nan 0.000 0.456 611 A N -0.032 122.890 122.820 0.170 0.000 1.902 611 A HA -0.222 3.759 4.320 -0.565 0.000 0.217 611 A C 2.303 179.837 177.584 -0.083 0.000 1.181 611 A CA 1.873 53.990 52.037 0.134 0.000 0.623 611 A CB -0.415 18.715 19.000 0.217 0.000 0.818 611 A HN 0.525 nan 8.150 nan 0.000 0.443 612 K N -0.128 120.184 120.400 -0.147 0.000 2.063 612 K HA -0.123 3.858 4.320 -0.565 0.000 0.208 612 K C 1.903 178.308 176.600 -0.325 0.000 1.048 612 K CA 1.555 57.708 56.287 -0.223 0.000 0.928 612 K CB -0.151 32.234 32.500 -0.191 0.000 0.713 612 K HN 0.380 nan 8.250 nan 0.000 0.442 613 K N 0.139 120.261 120.400 -0.464 0.000 2.365 613 K HA 0.008 3.989 4.320 -0.565 0.000 0.199 613 K C 1.747 177.756 176.600 -0.985 0.000 1.045 613 K CA 0.850 56.587 56.287 -0.917 0.000 0.962 613 K CB 0.093 31.676 32.500 -1.528 0.000 0.759 613 K HN 0.198 nan 8.250 nan 0.000 0.469 614 M N 0.110 119.401 119.600 -0.515 0.000 2.502 614 M HA -0.013 4.128 4.480 -0.565 0.000 0.243 614 M C -0.317 175.848 176.300 -0.225 0.000 1.130 614 M CA 0.234 55.356 55.300 -0.296 0.000 1.055 614 M CB -0.005 32.591 32.600 -0.005 0.000 1.457 614 M HN 0.008 nan 8.290 nan 0.000 0.488 615 D N 1.982 122.239 120.400 -0.239 0.000 2.746 615 D HA -0.151 4.150 4.640 -0.565 0.000 0.241 615 D C -1.201 175.030 176.300 -0.116 0.000 1.140 615 D CA 0.464 54.355 54.000 -0.182 0.000 0.707 615 D CB -0.852 39.843 40.800 -0.175 0.000 1.034 615 D HN 0.289 nan 8.370 nan 0.000 0.423 616 L N 0.509 121.672 121.223 -0.100 0.000 2.344 616 L HA 0.429 4.430 4.340 -0.565 0.000 0.272 616 L C 0.751 177.548 176.870 -0.121 0.000 1.035 616 L CA -1.089 53.727 54.840 -0.041 0.000 0.807 616 L CB 1.134 43.239 42.059 0.077 0.000 1.237 616 L HN 0.064 nan 8.230 nan 0.000 0.442 617 D N 2.303 122.661 120.400 -0.069 0.000 2.348 617 D HA 0.117 4.418 4.640 -0.565 0.000 0.259 617 D C 0.336 176.496 176.300 -0.234 0.000 1.296 617 D CA 0.316 54.247 54.000 -0.114 0.000 0.931 617 D CB 0.685 41.466 40.800 -0.031 0.000 1.067 617 D HN 0.360 nan 8.370 nan 0.000 0.503 618 M N 2.858 122.162 119.600 -0.493 0.000 2.493 618 M HA 0.185 4.326 4.480 -0.565 0.000 0.244 618 M C 1.635 177.695 176.300 -0.401 0.000 1.182 618 M CA -0.154 54.557 55.300 -0.981 0.000 0.981 618 M CB 0.413 32.225 32.600 -1.313 0.000 1.551 618 M HN 0.258 nan 8.290 nan 0.000 0.476 619 R N 1.700 122.095 120.500 -0.175 0.000 2.073 619 R HA -0.005 3.996 4.340 -0.565 0.000 0.229 619 R C 0.494 176.816 176.300 0.036 0.000 1.120 619 R CA 0.936 56.999 56.100 -0.061 0.000 0.967 619 R CB 0.075 30.349 30.300 -0.044 0.000 0.862 619 R HN 0.352 nan 8.270 nan 0.000 0.436 620 K N -0.069 120.388 120.400 0.096 0.000 2.316 620 K HA 0.242 4.223 4.320 -0.565 0.000 0.251 620 K C 0.506 177.263 176.600 0.262 0.000 0.934 620 K CA -0.381 55.994 56.287 0.147 0.000 0.802 620 K CB 1.954 34.510 32.500 0.094 0.000 1.171 620 K HN -0.150 nan 8.250 nan 0.000 0.426 621 T N -1.591 113.091 114.554 0.213 0.000 2.833 621 T HA -0.219 3.792 4.350 -0.565 0.000 0.269 621 T C 1.855 176.610 174.700 0.092 0.000 1.054 621 T CA 1.662 63.857 62.100 0.159 0.000 1.135 621 T CB -0.577 68.331 68.868 0.067 0.000 0.869 621 T HN 0.682 nan 8.240 nan 0.000 0.466 622 S N 1.998 117.751 115.700 0.089 0.000 2.547 622 S HA -0.061 4.070 4.470 -0.565 0.000 0.235 622 S C 2.081 176.728 174.600 0.079 0.000 0.980 622 S CA 0.828 59.066 58.200 0.062 0.000 0.941 622 S CB -0.905 62.325 63.200 0.050 0.000 0.763 622 S HN 0.785 nan 8.310 nan 0.000 0.532 623 S N 1.587 117.370 115.700 0.137 0.000 2.527 623 S HA 0.231 4.361 4.470 -0.565 0.000 0.222 623 S C 0.975 175.657 174.600 0.137 0.000 0.985 623 S CA 0.215 58.504 58.200 0.148 0.000 0.921 623 S CB -0.958 62.364 63.200 0.203 0.000 0.772 623 S HN 0.651 nan 8.310 nan 0.000 0.529 624 L N 0.837 122.110 121.223 0.084 0.000 3.717 624 L HA -0.174 3.827 4.340 -0.565 0.000 0.411 624 L C 1.633 178.503 176.870 0.001 0.000 1.233 624 L CA 0.685 55.513 54.840 -0.021 0.000 0.917 624 L CB -2.566 39.492 42.059 -0.001 0.000 1.902 624 L HN 0.731 nan 8.230 nan 0.000 0.894 625 W N 0.107 121.426 121.300 0.032 0.000 2.358 625 W HA -0.155 4.166 4.660 -0.565 0.000 0.303 625 W C 1.753 178.303 176.519 0.051 0.000 1.208 625 W CA 1.363 58.732 57.345 0.039 0.000 1.274 625 W CB -0.767 28.709 29.460 0.027 0.000 1.138 625 W HN 0.253 nan 8.180 nan 0.000 0.515 626 K N 0.985 120.858 120.400 -0.877 0.000 2.103 626 K HA -0.182 3.799 4.320 -0.565 0.000 0.207 626 K C 1.520 177.970 176.600 -0.250 0.000 1.048 626 K CA 2.430 58.269 56.287 -0.747 0.000 0.930 626 K CB -0.304 31.604 32.500 -0.987 0.000 0.716 626 K HN 0.081 nan 8.250 nan 0.000 0.444 627 D N 0.345 120.627 120.400 -0.197 0.000 2.117 627 D HA -0.132 4.169 4.640 -0.565 0.000 0.198 627 D C 1.968 178.274 176.300 0.010 0.000 0.982 627 D CA 0.995 54.947 54.000 -0.079 0.000 0.828 627 D CB 0.025 40.785 40.800 -0.067 0.000 0.967 627 D HN 0.186 nan 8.370 nan 0.000 0.464 628 Q N 0.181 120.016 119.800 0.058 0.000 2.084 628 Q HA -0.081 3.920 4.340 -0.565 0.000 0.202 628 Q C 2.298 178.399 176.000 0.168 0.000 0.978 628 Q CA 1.280 57.156 55.803 0.122 0.000 0.844 628 Q CB -0.172 28.660 28.738 0.156 0.000 0.898 628 Q HN 0.290 nan 8.270 nan 0.000 0.426 629 A N 0.928 123.867 122.820 0.198 0.000 1.902 629 A HA -0.189 3.792 4.320 -0.565 0.000 0.217 629 A C 2.050 179.757 177.584 0.204 0.000 1.181 629 A CA 1.142 53.334 52.037 0.259 0.000 0.623 629 A CB -0.648 18.535 19.000 0.306 0.000 0.818 629 A HN 0.344 nan 8.150 nan 0.000 0.443 630 L N 0.160 121.452 121.223 0.114 0.000 1.989 630 L HA -0.157 3.844 4.340 -0.565 0.000 0.211 630 L C 2.417 179.335 176.870 0.080 0.000 1.071 630 L CA 2.216 57.102 54.840 0.076 0.000 0.749 630 L CB -0.644 41.416 42.059 0.002 0.000 0.890 630 L HN 0.174 nan 8.230 nan 0.000 0.431 631 V N -0.112 119.848 119.914 0.076 0.000 2.332 631 V HA -0.264 3.517 4.120 -0.565 0.000 0.248 631 V C 2.661 178.804 176.094 0.082 0.000 1.055 631 V CA 1.866 64.209 62.300 0.072 0.000 1.038 631 V CB -0.831 31.037 31.823 0.076 0.000 0.651 631 V HN 0.474 nan 8.190 nan 0.000 0.450 632 E N 0.059 120.339 120.200 0.134 0.000 2.077 632 E HA -0.141 3.870 4.350 -0.565 0.000 0.193 632 E C 2.163 178.812 176.600 0.081 0.000 0.989 632 E CA 1.298 57.787 56.400 0.147 0.000 0.800 632 E CB -0.353 29.492 29.700 0.241 0.000 0.746 632 E HN 0.584 nan 8.360 nan 0.000 0.452 633 I N 1.228 121.898 120.570 0.166 0.000 2.286 633 I HA -0.281 3.550 4.170 -0.565 0.000 0.248 633 I C 1.591 177.762 176.117 0.091 0.000 1.115 633 I CA 1.079 62.505 61.300 0.210 0.000 1.392 633 I CB -0.283 37.913 38.000 0.327 0.000 1.065 633 I HN 0.057 nan 8.210 nan 0.000 0.418 634 N N 0.655 119.381 118.700 0.043 0.000 2.300 634 N HA 0.010 4.411 4.740 -0.565 0.000 0.179 634 N C 1.837 177.319 175.510 -0.047 0.000 1.016 634 N CA 0.788 53.833 53.050 -0.008 0.000 0.876 634 N CB 0.011 38.492 38.487 -0.009 0.000 0.979 634 N HN 0.259 nan 8.380 nan 0.000 0.432 635 I N 0.362 120.880 120.570 -0.088 0.000 2.315 635 I HA -0.192 3.639 4.170 -0.565 0.000 0.248 635 I C 2.190 178.147 176.117 -0.267 0.000 1.117 635 I CA 0.590 61.784 61.300 -0.176 0.000 1.404 635 I CB -0.188 37.656 38.000 -0.260 0.000 1.071 635 I HN 0.158 nan 8.210 nan 0.000 0.419 636 A N 0.429 123.036 122.820 -0.354 0.000 1.877 636 A HA -0.154 3.827 4.320 -0.565 0.000 0.216 636 A C 2.425 179.979 177.584 -0.051 0.000 1.186 636 A CA 1.644 53.451 52.037 -0.383 0.000 0.620 636 A CB -0.979 17.556 19.000 -0.774 0.000 0.822 636 A HN 0.205 nan 8.150 nan 0.000 0.443 637 V N 0.210 120.132 119.914 0.012 0.000 2.287 637 V HA -0.290 3.491 4.120 -0.565 0.000 0.248 637 V C 2.614 178.751 176.094 0.072 0.000 1.053 637 V CA 2.153 64.503 62.300 0.082 0.000 1.027 637 V CB -0.763 31.026 31.823 -0.058 0.000 0.646 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.442 119.776 121.223 -0.009 0.000 2.046 638 L HA -0.210 3.791 4.340 -0.565 0.000 0.208 638 L C 2.500 179.408 176.870 0.063 0.000 1.077 638 L CA 2.078 56.920 54.840 0.003 0.000 0.747 638 L CB -0.743 41.305 42.059 -0.018 0.000 0.896 638 L HN 0.438 nan 8.230 nan 0.000 0.432 639 Y N 0.651 120.904 120.300 -0.079 0.000 2.165 639 Y HA -0.280 3.931 4.550 -0.565 0.000 0.286 639 Y C 2.751 178.634 175.900 -0.027 0.000 1.155 639 Y CA 1.783 59.825 58.100 -0.097 0.000 1.164 639 Y CB -0.281 38.047 38.460 -0.221 0.000 0.978 639 Y HN 0.066 nan 8.280 nan 0.000 0.513 640 S N 0.205 115.868 115.700 -0.061 0.000 2.348 640 S HA -0.169 3.962 4.470 -0.565 0.000 0.221 640 S C 1.778 176.329 174.600 -0.082 0.000 1.033 640 S CA 1.525 59.666 58.200 -0.099 0.000 1.010 640 S CB -0.797 62.462 63.200 0.099 0.000 0.891 640 S HN 0.446 nan 8.310 nan 0.000 0.442 641 F N 2.099 121.986 119.950 -0.105 0.000 2.126 641 F HA -0.135 4.052 4.527 -0.566 0.000 0.299 641 F C 2.684 178.417 175.800 -0.111 0.000 1.096 641 F CA 1.241 59.199 58.000 -0.071 0.000 1.255 641 F CB -0.684 38.299 39.000 -0.028 0.000 0.997 641 F HN 0.244 nan 8.300 nan 0.000 0.479 642 Q N -0.908 118.913 119.800 0.035 0.000 2.119 642 Q HA -0.144 3.857 4.340 -0.565 0.000 0.201 642 Q C 2.345 178.249 176.000 -0.159 0.000 0.972 642 Q CA 1.642 57.409 55.803 -0.060 0.000 0.847 642 Q CB -0.399 28.300 28.738 -0.064 0.000 0.903 642 Q HN 0.267 nan 8.270 nan 0.000 0.433 643 S N 1.159 116.679 115.700 -0.300 0.000 2.382 643 S HA -0.109 4.022 4.470 -0.565 0.000 0.228 643 S C 0.888 175.365 174.600 -0.205 0.000 1.027 643 S CA 1.190 59.189 58.200 -0.334 0.000 0.991 643 S CB -0.063 62.796 63.200 -0.568 0.000 0.823 643 S HN 0.319 nan 8.310 nan 0.000 0.469 644 D N 0.784 121.070 120.400 -0.189 0.000 2.325 644 D HA 0.128 4.429 4.640 -0.565 0.000 0.225 644 D C 0.087 176.313 176.300 -0.123 0.000 1.096 644 D CA 0.138 54.045 54.000 -0.155 0.000 0.844 644 D CB 0.076 40.759 40.800 -0.195 0.000 0.925 644 D HN -0.005 nan 8.370 nan 0.000 0.513 645 K N -0.333 120.005 120.400 -0.104 0.000 3.071 645 K HA -0.133 3.848 4.320 -0.565 0.000 0.265 645 K C -0.699 175.865 176.600 -0.061 0.000 1.060 645 K CA 0.224 56.466 56.287 -0.076 0.000 0.767 645 K CB -2.226 30.232 32.500 -0.070 0.000 1.241 645 K HN 0.101 nan 8.250 nan 0.000 0.486 646 V N 1.248 121.135 119.914 -0.045 0.000 2.398 646 V HA 0.174 3.955 4.120 -0.565 0.000 0.286 646 V C 0.880 177.054 176.094 0.134 0.000 1.026 646 V CA -0.683 61.623 62.300 0.010 0.000 0.868 646 V CB 1.893 33.647 31.823 -0.116 0.000 0.982 646 V HN 0.262 nan 8.190 nan 0.000 0.443 647 T N 6.535 121.130 114.554 0.069 0.000 2.933 647 T HA 0.396 4.407 4.350 -0.565 0.000 0.306 647 T C -0.219 174.556 174.700 0.125 0.000 1.045 647 T CA 0.853 62.931 62.100 -0.037 0.000 1.143 647 T CB 0.115 68.820 68.868 -0.271 0.000 1.003 647 T HN 0.597 nan 8.240 nan 0.000 0.540 648 I N 2.072 122.649 120.570 0.012 0.000 2.842 648 I HA 0.568 4.399 4.170 -0.565 0.000 0.296 648 I C -1.693 174.445 176.117 0.035 0.000 1.538 648 I CA -0.911 60.433 61.300 0.072 0.000 0.994 648 I CB 1.814 39.782 38.000 -0.054 0.000 1.372 648 I HN 0.461 nan 8.210 nan 0.000 0.478 649 V N 5.117 125.107 119.914 0.127 0.000 2.656 649 V HA 0.502 4.282 4.120 -0.565 0.000 0.307 649 V C -1.153 174.981 176.094 0.068 0.000 1.051 649 V CA -0.250 62.119 62.300 0.115 0.000 0.893 649 V CB 2.243 34.215 31.823 0.249 0.000 0.999 649 V HN 0.870 nan 8.190 nan 0.000 0.426 650 D N 3.906 124.321 120.400 0.026 0.000 2.329 650 D HA 0.201 4.502 4.640 -0.565 0.000 0.246 650 D C 1.295 177.567 176.300 -0.047 0.000 1.111 650 D CA 0.071 54.061 54.000 -0.018 0.000 0.941 650 D CB 0.526 41.281 40.800 -0.074 0.000 1.169 650 D HN 0.739 nan 8.370 nan 0.000 0.441 651 H N 0.359 119.342 119.070 -0.144 0.000 2.456 651 H HA -0.170 4.047 4.556 -0.565 0.000 0.296 651 H C 0.969 176.186 175.328 -0.185 0.000 1.079 651 H CA 1.383 57.316 56.048 -0.192 0.000 1.322 651 H CB -0.604 28.990 29.762 -0.280 0.000 1.388 651 H HN 0.533 nan 8.280 nan 0.000 0.538 652 H N 0.816 119.695 119.070 -0.319 0.000 2.299 652 H HA -0.084 4.133 4.556 -0.565 0.000 0.302 652 H C 2.556 177.865 175.328 -0.033 0.000 1.078 652 H CA 1.501 57.459 56.048 -0.151 0.000 1.323 652 H CB -0.290 29.350 29.762 -0.204 0.000 1.381 652 H HN 0.424 nan 8.280 nan 0.000 0.498 653 S N 0.657 116.404 115.700 0.079 0.000 2.356 653 S HA -0.126 4.005 4.470 -0.565 0.000 0.223 653 S C 2.439 177.105 174.600 0.109 0.000 1.032 653 S CA 1.254 59.504 58.200 0.084 0.000 1.005 653 S CB -0.323 62.915 63.200 0.064 0.000 0.867 653 S HN 0.458 nan 8.310 nan 0.000 0.449 654 A N 0.930 123.815 122.820 0.108 0.000 1.902 654 A HA -0.070 3.911 4.320 -0.565 0.000 0.217 654 A C 2.502 180.184 177.584 0.163 0.000 1.181 654 A CA 2.401 54.523 52.037 0.142 0.000 0.623 654 A CB -1.636 17.438 19.000 0.123 0.000 0.818 654 A HN 0.808 nan 8.150 nan 0.000 0.443 655 T N -2.036 112.601 114.554 0.138 0.000 2.857 655 T HA -0.117 3.894 4.350 -0.565 0.000 0.266 655 T C 1.751 176.578 174.700 0.212 0.000 1.048 655 T CA 1.349 63.555 62.100 0.177 0.000 1.139 655 T CB -0.327 68.616 68.868 0.126 0.000 0.874 655 T HN 0.632 nan 8.240 nan 0.000 0.455 656 E N 1.244 121.542 120.200 0.164 0.000 2.077 656 E HA -0.147 3.864 4.350 -0.565 0.000 0.193 656 E C 2.245 178.930 176.600 0.142 0.000 0.989 656 E CA 1.335 57.819 56.400 0.141 0.000 0.800 656 E CB -0.242 29.523 29.700 0.109 0.000 0.746 656 E HN 0.523 nan 8.360 nan 0.000 0.452 657 S N 0.050 115.844 115.700 0.157 0.000 2.383 657 S HA -0.115 4.016 4.470 -0.565 0.000 0.227 657 S C 1.437 176.147 174.600 0.184 0.000 1.026 657 S CA 0.888 59.179 58.200 0.152 0.000 0.981 657 S CB -0.379 62.915 63.200 0.156 0.000 0.818 657 S HN 0.377 nan 8.310 nan 0.000 0.472 658 F N 2.393 122.409 119.950 0.110 0.000 2.186 658 F HA -0.061 4.127 4.527 -0.565 0.000 0.299 658 F C 1.802 177.698 175.800 0.161 0.000 1.090 658 F CA 0.892 58.977 58.000 0.141 0.000 1.307 658 F CB -0.234 38.830 39.000 0.107 0.000 1.019 658 F HN 0.089 nan 8.300 nan 0.000 0.489 659 I N 0.674 121.292 120.570 0.080 0.000 2.226 659 I HA -0.299 3.532 4.170 -0.565 0.000 0.245 659 I C 2.437 178.519 176.117 -0.057 0.000 1.100 659 I CA 1.468 62.769 61.300 0.000 0.000 1.374 659 I CB -1.350 36.706 38.000 0.095 0.000 1.057 659 I HN 0.207 nan 8.210 nan 0.000 0.413 660 K N 0.099 120.500 120.400 0.003 0.000 2.063 660 K HA -0.279 3.702 4.320 -0.565 0.000 0.208 660 K C 2.349 178.940 176.600 -0.015 0.000 1.048 660 K CA 1.785 58.076 56.287 0.008 0.000 0.928 660 K CB -0.237 32.290 32.500 0.044 0.000 0.713 660 K HN 0.296 nan 8.250 nan 0.000 0.442 661 H N 0.400 119.386 119.070 -0.140 0.000 2.321 661 H HA -0.072 4.146 4.556 -0.565 0.000 0.300 661 H C 2.051 177.240 175.328 -0.232 0.000 1.087 661 H CA 2.312 58.256 56.048 -0.174 0.000 1.319 661 H CB -0.133 29.504 29.762 -0.208 0.000 1.379 661 H HN 0.138 nan 8.280 nan 0.000 0.501 662 M N 0.142 119.448 119.600 -0.490 0.000 2.082 662 M HA -0.210 3.931 4.480 -0.565 0.000 0.258 662 M C 2.133 178.387 176.300 -0.076 0.000 1.069 662 M CA 2.263 57.345 55.300 -0.363 0.000 1.102 662 M CB -0.127 32.302 32.600 -0.284 0.000 1.336 662 M HN 0.492 nan 8.290 nan 0.000 0.404 663 E N -0.179 119.975 120.200 -0.077 0.000 2.077 663 E HA -0.195 3.816 4.350 -0.565 0.000 0.193 663 E C 1.694 178.288 176.600 -0.009 0.000 0.989 663 E CA 1.173 57.564 56.400 -0.014 0.000 0.800 663 E CB -0.309 29.372 29.700 -0.032 0.000 0.746 663 E HN 0.532 nan 8.360 nan 0.000 0.452 664 N N 1.039 119.700 118.700 -0.065 0.000 2.069 664 N HA -0.164 4.237 4.740 -0.565 0.000 0.191 664 N C 1.690 177.147 175.510 -0.089 0.000 1.031 664 N CA 0.995 54.013 53.050 -0.054 0.000 0.852 664 N CB -0.202 38.266 38.487 -0.031 0.000 1.018 664 N HN 0.194 nan 8.380 nan 0.000 0.423 665 E N 0.183 120.250 120.200 -0.222 0.000 2.077 665 E HA -0.134 3.877 4.350 -0.565 0.000 0.193 665 E C 1.945 178.427 176.600 -0.196 0.000 0.989 665 E CA 0.762 56.995 56.400 -0.278 0.000 0.800 665 E CB -0.428 28.969 29.700 -0.504 0.000 0.746 665 E HN 0.499 nan 8.360 nan 0.000 0.452 666 Y N 1.338 121.558 120.300 -0.134 0.000 2.181 666 Y HA -0.185 4.026 4.550 -0.565 0.000 0.288 666 Y C 2.628 178.502 175.900 -0.043 0.000 1.146 666 Y CA 1.982 60.042 58.100 -0.065 0.000 1.164 666 Y CB -0.084 38.346 38.460 -0.051 0.000 0.982 666 Y HN 0.084 nan 8.280 nan 0.000 0.515 667 R N -1.597 118.958 120.500 0.091 0.000 2.193 667 R HA -0.001 4.000 4.340 -0.565 0.000 0.213 667 R C 1.317 177.625 176.300 0.013 0.000 1.055 667 R CA 1.622 57.751 56.100 0.048 0.000 0.995 667 R CB -0.917 29.402 30.300 0.033 0.000 0.893 667 R HN 0.242 nan 8.270 nan 0.000 0.459 668 C N -0.684 118.610 119.300 -0.010 0.000 3.065 668 C HA 0.416 4.537 4.460 -0.565 0.000 0.285 668 C C 1.901 176.873 174.990 -0.031 0.000 1.257 668 C CA -0.480 58.531 59.018 -0.011 0.000 1.691 668 C CB -0.261 27.482 27.740 0.005 0.000 2.089 668 C HN 0.557 nan 8.230 nan 0.000 0.630 669 R N -0.079 120.378 120.500 -0.071 0.000 2.582 669 R HA 0.265 4.266 4.340 -0.565 0.000 0.285 669 R C 1.327 177.559 176.300 -0.114 0.000 0.940 669 R CA 0.942 56.985 56.100 -0.095 0.000 1.072 669 R CB 0.537 30.752 30.300 -0.141 0.000 1.527 669 R HN 0.369 nan 8.270 nan 0.000 0.538 670 G N 0.090 108.821 108.800 -0.116 0.000 2.141 670 G HA2 -0.147 3.474 3.960 -0.565 0.000 0.242 670 G HA3 -0.147 3.474 3.960 -0.565 0.000 0.242 670 G C 0.162 174.897 174.900 -0.276 0.000 0.982 670 G CA 0.094 45.134 45.100 -0.100 0.000 0.662 670 G HN 0.831 nan 8.290 nan 0.000 0.527 671 G N -2.370 106.071 108.800 -0.597 0.000 2.341 671 G HA2 0.528 4.149 3.960 -0.565 0.000 0.293 671 G HA3 0.528 4.149 3.960 -0.565 0.000 0.293 671 G C -0.876 173.579 174.900 -0.743 0.000 1.298 671 G CA 0.451 44.880 45.100 -1.119 0.000 0.868 671 G HN 1.896 nan 8.290 nan 0.000 0.540 672 C N 2.165 121.140 119.300 -0.541 0.000 2.968 672 C HA 0.645 4.766 4.460 -0.565 0.000 0.389 672 C C -2.533 172.353 174.990 -0.173 0.000 1.068 672 C CA -1.036 57.823 59.018 -0.265 0.000 1.272 672 C CB 0.893 28.497 27.740 -0.226 0.000 1.711 672 C HN 0.722 nan 8.230 nan 0.000 0.501 673 P HA 0.400 nan 4.420 nan 0.000 0.267 673 P C -0.624 176.559 177.300 -0.194 0.000 1.205 673 P CA 0.600 63.297 63.100 -0.673 0.000 0.765 673 P CB 1.118 32.249 31.700 -0.948 0.000 0.828 674 A N 2.456 125.229 122.820 -0.078 0.000 2.488 674 A HA 0.413 4.394 4.320 -0.565 0.000 0.298 674 A C -1.121 176.510 177.584 0.078 0.000 1.044 674 A CA -0.546 51.541 52.037 0.083 0.000 0.693 674 A CB 1.312 20.494 19.000 0.303 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.949 122.386 120.400 0.061 0.000 2.467 675 D HA 0.152 4.453 4.640 -0.565 0.000 0.220 675 D C 0.804 177.235 176.300 0.217 0.000 1.103 675 D CA -0.528 53.543 54.000 0.118 0.000 0.886 675 D CB 0.227 41.049 40.800 0.036 0.000 1.025 675 D HN 0.590 nan 8.370 nan 0.000 0.514 676 W N 3.774 125.108 121.300 0.057 0.000 2.305 676 W HA -0.282 4.039 4.660 -0.565 0.000 0.308 676 W C 1.648 178.205 176.519 0.063 0.000 1.226 676 W CA 1.233 58.604 57.345 0.044 0.000 1.253 676 W CB 0.077 29.543 29.460 0.009 0.000 1.146 676 W HN 0.293 nan 8.180 nan 0.000 0.507 677 V N -0.564 119.664 119.914 0.525 0.000 2.469 677 V HA -0.318 3.463 4.120 -0.565 0.000 0.251 677 V C 1.513 177.747 176.094 0.234 0.000 1.064 677 V CA 2.092 64.643 62.300 0.419 0.000 1.066 677 V CB -0.890 31.168 31.823 0.392 0.000 0.667 677 V HN 0.324 nan 8.190 nan 0.000 0.461 678 W N -1.471 119.830 121.300 0.001 0.000 2.683 678 W HA 0.242 4.562 4.660 -0.567 0.000 0.267 678 W C 2.157 178.582 176.519 -0.157 0.000 1.243 678 W CA -0.058 57.251 57.345 -0.059 0.000 1.380 678 W CB -0.033 29.410 29.460 -0.029 0.000 1.063 678 W HN 0.070 nan 8.180 nan 0.000 0.599 679 I N -0.022 120.538 120.570 -0.017 0.000 2.353 679 I HA -0.086 3.745 4.170 -0.565 0.000 0.248 679 I C 0.627 176.561 176.117 -0.306 0.000 1.119 679 I CA 0.841 62.003 61.300 -0.230 0.000 1.417 679 I CB -1.541 36.248 38.000 -0.351 0.000 1.078 679 I HN -0.414 nan 8.210 nan 0.000 0.421 680 V N 4.014 123.657 119.914 -0.452 0.000 2.479 680 V HA 0.077 3.858 4.120 -0.565 0.000 0.281 680 V C -1.872 174.044 176.094 -0.297 0.000 1.031 680 V CA -1.103 60.903 62.300 -0.490 0.000 1.038 680 V CB 0.000 31.268 31.823 -0.925 0.000 0.981 680 V HN 0.132 nan 8.190 nan 0.000 0.478 681 P HA 0.062 nan 4.420 nan 0.000 0.266 681 P C -1.824 175.337 177.300 -0.232 0.000 1.193 681 P CA -0.880 62.088 63.100 -0.220 0.000 0.770 681 P CB 0.032 31.605 31.700 -0.213 0.000 0.836 682 P HA -0.005 nan 4.420 nan 0.000 0.247 682 P C -0.063 177.115 177.300 -0.203 0.000 1.225 682 P CA 1.077 64.050 63.100 -0.211 0.000 0.768 682 P CB -0.029 31.541 31.700 -0.216 0.000 1.020 683 M N -5.118 114.325 119.600 -0.263 0.000 2.569 683 M HA 0.512 4.653 4.480 -0.565 0.000 0.279 683 M C -0.234 175.931 176.300 -0.225 0.000 1.253 683 M CA -0.670 54.488 55.300 -0.238 0.000 0.867 683 M CB 1.836 34.270 32.600 -0.277 0.000 1.727 683 M HN -0.382 nan 8.290 nan 0.000 0.467 684 S N 0.500 116.128 115.700 -0.120 0.000 3.477 684 S HA -0.196 3.935 4.470 -0.565 0.000 0.357 684 S C 1.171 175.734 174.600 -0.063 0.000 1.083 684 S CA 0.952 59.125 58.200 -0.045 0.000 1.042 684 S CB -1.966 61.284 63.200 0.084 0.000 0.911 684 S HN 1.231 nan 8.310 nan 0.000 0.490 685 G N 2.309 111.042 108.800 -0.112 0.000 2.732 685 G HA2 -0.385 3.236 3.960 -0.565 0.000 0.222 685 G HA3 -0.385 3.236 3.960 -0.565 0.000 0.222 685 G C 1.473 176.236 174.900 -0.228 0.000 1.203 685 G CA 1.777 46.813 45.100 -0.106 0.000 0.780 685 G HN 1.328 nan 8.290 nan 0.000 0.621 686 S N 0.739 116.052 115.700 -0.644 0.000 2.555 686 S HA 0.042 4.173 4.470 -0.565 0.000 0.230 686 S C 2.078 176.640 174.600 -0.064 0.000 0.978 686 S CA 1.017 58.720 58.200 -0.830 0.000 0.934 686 S CB -0.422 62.109 63.200 -1.115 0.000 0.766 686 S HN 0.770 nan 8.310 nan 0.000 0.533 687 I N 0.777 121.356 120.570 0.015 0.000 3.812 687 I HA 0.249 4.080 4.170 -0.565 0.000 0.320 687 I C 0.312 176.564 176.117 0.226 0.000 1.276 687 I CA -0.331 61.054 61.300 0.141 0.000 1.164 687 I CB -0.667 37.411 38.000 0.131 0.000 1.009 687 I HN 0.198 nan 8.210 nan 0.000 0.431 688 T N -1.647 113.036 114.554 0.214 0.000 2.855 688 T HA 0.443 4.454 4.350 -0.565 0.000 0.281 688 T C -1.558 173.316 174.700 0.289 0.000 1.007 688 T CA -1.962 60.276 62.100 0.230 0.000 1.009 688 T CB 1.914 70.868 68.868 0.143 0.000 0.983 688 T HN -0.104 nan 8.240 nan 0.000 0.455 689 P HA -0.115 nan 4.420 nan 0.000 0.219 689 P C 1.790 179.292 177.300 0.337 0.000 1.146 689 P CA 1.078 64.373 63.100 0.324 0.000 0.808 689 P CB -0.319 31.512 31.700 0.218 0.000 0.779 690 V N -3.614 116.443 119.914 0.238 0.000 2.594 690 V HA -0.201 3.580 4.120 -0.565 0.000 0.253 690 V C 2.394 178.562 176.094 0.122 0.000 1.069 690 V CA 1.289 63.692 62.300 0.173 0.000 1.082 690 V CB -2.282 29.572 31.823 0.051 0.000 0.680 690 V HN -0.098 nan 8.190 nan 0.000 0.469 691 F N 1.676 121.597 119.950 -0.049 0.000 2.161 691 F HA -0.163 4.025 4.527 -0.565 0.000 0.300 691 F C 2.414 178.339 175.800 0.209 0.000 1.089 691 F CA 2.168 60.148 58.000 -0.034 0.000 1.282 691 F CB -0.249 38.628 39.000 -0.204 0.000 1.010 691 F HN 0.271 nan 8.300 nan 0.000 0.485 692 H N -0.887 118.507 119.070 0.540 0.000 2.533 692 H HA 0.107 4.324 4.556 -0.565 0.000 0.271 692 H C 0.220 175.790 175.328 0.402 0.000 1.000 692 H CA 0.191 56.515 56.048 0.460 0.000 1.149 692 H CB -0.140 29.871 29.762 0.415 0.000 1.375 692 H HN 0.264 nan 8.280 nan 0.000 0.582 693 Q N 2.011 122.086 119.800 0.458 0.000 2.340 693 Q HA 0.150 4.151 4.340 -0.565 0.000 0.259 693 Q C -0.566 175.669 176.000 0.392 0.000 0.964 693 Q CA -0.434 55.591 55.803 0.369 0.000 0.900 693 Q CB 0.763 29.686 28.738 0.308 0.000 1.228 693 Q HN 0.239 nan 8.270 nan 0.000 0.449 694 E N 3.647 124.020 120.200 0.288 0.000 2.398 694 E HA 0.240 4.251 4.350 -0.565 0.000 0.263 694 E C -0.485 176.252 176.600 0.228 0.000 1.046 694 E CA 0.338 56.868 56.400 0.217 0.000 0.908 694 E CB 0.798 30.606 29.700 0.180 0.000 0.963 694 E HN 0.597 nan 8.360 nan 0.000 0.431 695 M N 2.392 122.130 119.600 0.229 0.000 2.501 695 M HA 0.382 4.523 4.480 -0.565 0.000 0.293 695 M C -1.118 175.296 176.300 0.190 0.000 1.192 695 M CA -0.637 54.814 55.300 0.252 0.000 0.886 695 M CB 1.804 34.603 32.600 0.332 0.000 1.710 695 M HN 0.228 nan 8.290 nan 0.000 0.457 696 L N 1.921 123.269 121.223 0.207 0.000 2.307 696 L HA 0.517 4.518 4.340 -0.565 0.000 0.284 696 L C -0.406 176.539 176.870 0.125 0.000 1.023 696 L CA -0.426 54.533 54.840 0.198 0.000 0.810 696 L CB 1.547 43.781 42.059 0.290 0.000 1.231 696 L HN 0.717 nan 8.230 nan 0.000 0.423 697 N N 2.862 121.627 118.700 0.109 0.000 2.408 697 N HA 0.550 4.951 4.740 -0.565 0.000 0.280 697 N C -1.729 173.844 175.510 0.104 0.000 1.002 697 N CA -0.415 52.632 53.050 -0.005 0.000 0.907 697 N CB 1.283 39.787 38.487 0.028 0.000 1.161 697 N HN 0.489 nan 8.380 nan 0.000 0.488 698 Y N -0.219 120.096 120.300 0.026 0.000 2.624 698 Y HA 0.451 4.662 4.550 -0.565 0.000 0.334 698 Y C -1.340 174.560 175.900 0.001 0.000 1.155 698 Y CA -1.373 56.738 58.100 0.018 0.000 1.046 698 Y CB 0.708 39.192 38.460 0.040 0.000 1.316 698 Y HN 0.237 nan 8.280 nan 0.000 0.457 699 R N 2.375 122.980 120.500 0.175 0.000 2.265 699 R HA 0.710 4.711 4.340 -0.565 0.000 0.319 699 R C -1.318 175.049 176.300 0.111 0.000 1.006 699 R CA -0.599 55.546 56.100 0.075 0.000 0.880 699 R CB 1.195 31.516 30.300 0.036 0.000 1.077 699 R HN 0.641 nan 8.270 nan 0.000 0.454 700 L N 1.887 123.147 121.223 0.062 0.000 2.354 700 L HA 0.544 4.545 4.340 -0.565 0.000 0.269 700 L C 0.271 177.147 176.870 0.011 0.000 1.005 700 L CA -0.910 53.967 54.840 0.060 0.000 0.819 700 L CB 2.382 44.483 42.059 0.069 0.000 1.311 700 L HN 0.695 nan 8.230 nan 0.000 0.423 701 T N -0.938 113.630 114.554 0.023 0.000 2.918 701 T HA 0.613 4.624 4.350 -0.565 0.000 0.286 701 T C -2.602 172.130 174.700 0.054 0.000 1.026 701 T CA -2.165 59.938 62.100 0.005 0.000 1.031 701 T CB 1.573 70.447 68.868 0.009 0.000 1.046 701 T HN 0.198 nan 8.240 nan 0.000 0.479 702 P HA 0.302 nan 4.420 nan 0.000 0.268 702 P C -0.553 176.654 177.300 -0.155 0.000 1.208 702 P CA -0.107 62.942 63.100 -0.085 0.000 0.777 702 P CB 0.442 32.079 31.700 -0.105 0.000 0.875 703 S N 0.326 115.884 115.700 -0.237 0.000 2.596 703 S HA 0.631 4.762 4.470 -0.565 0.000 0.270 703 S C -1.364 173.011 174.600 -0.375 0.000 1.155 703 S CA -0.863 57.179 58.200 -0.263 0.000 0.827 703 S CB 0.721 63.845 63.200 -0.128 0.000 1.130 703 S HN 0.126 nan 8.310 nan 0.000 0.467 704 F N 1.391 121.272 119.950 -0.115 0.000 2.415 704 F HA 0.604 4.791 4.527 -0.566 0.000 0.348 704 F C 0.861 176.553 175.800 -0.180 0.000 1.119 704 F CA -0.236 57.694 58.000 -0.116 0.000 1.069 704 F CB 1.349 40.261 39.000 -0.146 0.000 1.124 704 F HN 0.506 nan 8.300 nan 0.000 0.472 705 E N 2.361 122.577 120.200 0.026 0.000 2.320 705 E HA 0.300 4.311 4.350 -0.565 0.000 0.264 705 E C -1.212 175.347 176.600 -0.067 0.000 0.923 705 E CA -0.886 55.458 56.400 -0.093 0.000 0.796 705 E CB 2.086 31.770 29.700 -0.027 0.000 1.262 705 E HN 0.489 nan 8.360 nan 0.000 0.428 706 Y N 0.745 121.053 120.300 0.014 0.000 2.300 706 Y HA 0.196 4.406 4.550 -0.566 0.000 0.328 706 Y C 0.972 176.859 175.900 -0.022 0.000 1.270 706 Y CA -0.248 57.847 58.100 -0.009 0.000 1.352 706 Y CB 1.102 39.546 38.460 -0.026 0.000 1.286 706 Y HN 0.298 nan 8.280 nan 0.000 0.536 707 Q N 0.633 120.512 119.800 0.133 0.000 2.435 707 Q HA 0.535 4.536 4.340 -0.565 0.000 0.282 707 Q C -3.144 172.812 176.000 -0.074 0.000 1.020 707 Q CA -2.422 53.392 55.803 0.018 0.000 0.820 707 Q CB 1.629 30.369 28.738 0.002 0.000 1.436 707 Q HN 0.304 nan 8.270 nan 0.000 0.395 708 P HA 0.060 nan 4.420 nan 0.000 0.266 708 P C -0.923 176.161 177.300 -0.359 0.000 1.195 708 P CA 0.069 63.047 63.100 -0.204 0.000 0.768 708 P CB 0.376 31.979 31.700 -0.162 0.000 0.838 709 D N 3.891 123.962 120.400 -0.548 0.000 2.455 709 D HA -0.031 4.270 4.640 -0.565 0.000 0.241 709 D C -1.015 174.695 176.300 -0.983 0.000 1.138 709 D CA -0.954 52.442 54.000 -1.007 0.000 0.877 709 D CB 0.522 40.298 40.800 -1.706 0.000 1.187 709 D HN 0.276 nan 8.370 nan 0.000 0.451 710 P HA -0.144 nan 4.420 nan 0.000 0.218 710 P C 1.368 178.217 177.300 -0.751 0.000 1.148 710 P CA 1.167 63.744 63.100 -0.872 0.000 0.822 710 P CB -0.147 30.840 31.700 -1.189 0.000 0.784 711 W N 0.814 121.627 121.300 -0.811 0.000 2.611 711 W HA 0.078 4.395 4.660 -0.571 0.000 0.251 711 W C 1.011 177.534 176.519 0.007 0.000 1.265 711 W CA 0.390 57.551 57.345 -0.307 0.000 1.295 711 W CB -2.013 27.388 29.460 -0.098 0.000 1.129 711 W HN -0.142 nan 8.180 nan 0.000 0.630 712 N N 0.062 118.700 118.700 -0.105 0.000 2.270 712 N HA 0.068 4.469 4.740 -0.565 0.000 0.198 712 N C 0.485 175.992 175.510 -0.005 0.000 1.117 712 N CA 1.028 54.087 53.050 0.015 0.000 0.845 712 N CB 0.515 38.950 38.487 -0.085 0.000 0.980 712 N HN 0.229 nan 8.380 nan 0.000 0.486 713 T N -1.889 112.653 114.554 -0.020 0.000 3.029 713 T HA 0.007 4.018 4.350 -0.565 0.000 0.256 713 T C 0.090 174.832 174.700 0.071 0.000 0.914 713 T CA -0.260 61.840 62.100 0.000 0.000 0.880 713 T CB 0.560 69.389 68.868 -0.065 0.000 1.246 713 T HN 0.183 nan 8.240 nan 0.000 0.523 714 H N 3.124 122.192 119.070 -0.002 0.000 2.764 714 H HA 0.390 4.609 4.556 -0.562 0.000 0.341 714 H C -0.089 175.267 175.328 0.045 0.000 1.072 714 H CA -0.345 55.697 56.048 -0.009 0.000 1.444 714 H CB 0.624 30.379 29.762 -0.012 0.000 1.458 714 H HN 0.059 nan 8.280 nan 0.000 0.572 715 V N 3.796 123.354 119.914 -0.593 0.000 2.259 715 V HA 0.263 4.044 4.120 -0.565 0.000 0.267 715 V C -0.192 175.549 176.094 -0.589 0.000 1.051 715 V CA -1.135 60.952 62.300 -0.354 0.000 0.830 715 V CB -0.944 30.778 31.823 -0.167 0.000 1.080 715 V HN 0.605 nan 8.190 nan 0.000 0.467 716 W N 0.000 121.049 121.300 -0.418 0.000 2.388 716 W HA 0.000 4.317 4.660 -0.571 0.000 0.303 716 W CA 0.000 57.228 57.345 -0.195 0.000 1.226 716 W CB 0.000 29.461 29.460 0.001 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535