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 1p6h_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.454 176.300 0.257 0.000 0.893 299 R CA 0.000 56.257 56.100 0.262 0.000 0.921 299 R CB 0.000 30.412 30.300 0.187 0.000 0.687 300 F N 2.603 122.617 119.950 0.106 0.000 2.388 300 F HA 0.470 4.347 4.527 -1.083 0.000 0.358 300 F C 0.051 175.910 175.800 0.098 0.000 1.122 300 F CA -0.597 57.486 58.000 0.137 0.000 1.056 300 F CB 1.223 40.265 39.000 0.069 0.000 1.155 300 F HN 0.150 nan 8.300 nan 0.000 0.461 301 L N 3.733 125.070 121.223 0.191 0.000 2.379 301 L HA 0.522 4.212 4.340 -1.083 0.000 0.269 301 L C -0.050 176.881 176.870 0.102 0.000 1.084 301 L CA -0.806 54.070 54.840 0.061 0.000 0.802 301 L CB 1.304 43.278 42.059 -0.140 0.000 1.175 301 L HN 0.502 nan 8.230 nan 0.000 0.448 302 K N 1.017 121.456 120.400 0.064 0.000 2.259 302 K HA 0.699 4.369 4.320 -1.083 0.000 0.249 302 K C -1.474 175.136 176.600 0.017 0.000 0.942 302 K CA -0.759 55.554 56.287 0.043 0.000 0.816 302 K CB 2.706 35.219 32.500 0.022 0.000 1.155 302 K HN 0.189 nan 8.250 nan 0.000 0.428 303 V N 2.566 122.458 119.914 -0.038 0.000 2.531 303 V HA 0.324 3.794 4.120 -1.083 0.000 0.301 303 V C -0.641 175.385 176.094 -0.114 0.000 1.034 303 V CA -0.832 61.437 62.300 -0.050 0.000 0.865 303 V CB 1.696 33.475 31.823 -0.074 0.000 0.995 303 V HN 0.660 nan 8.190 nan 0.000 0.424 304 K N 3.952 124.301 120.400 -0.086 0.000 2.207 304 K HA 0.433 4.103 4.320 -1.083 0.000 0.255 304 K C -0.582 175.907 176.600 -0.186 0.000 0.941 304 K CA -0.682 55.466 56.287 -0.232 0.000 0.825 304 K CB 1.403 33.628 32.500 -0.458 0.000 1.119 304 K HN 0.697 nan 8.250 nan 0.000 0.430 305 N N 4.110 122.691 118.700 -0.197 0.000 2.437 305 N HA 0.087 4.177 4.740 -1.083 0.000 0.259 305 N C -0.415 175.024 175.510 -0.119 0.000 0.983 305 N CA -0.346 52.691 53.050 -0.020 0.000 0.937 305 N CB 0.472 38.968 38.487 0.016 0.000 1.122 305 N HN 0.652 nan 8.380 nan 0.000 0.499 306 W N 2.112 123.486 121.300 0.123 0.000 3.204 306 W HA 0.140 4.150 4.660 -1.084 0.000 0.249 306 W C 1.840 178.413 176.519 0.091 0.000 1.322 306 W CA -0.204 57.209 57.345 0.113 0.000 1.593 306 W CB 0.293 29.840 29.460 0.145 0.000 1.122 306 W HN 0.651 nan 8.180 nan 0.000 0.710 307 E N -0.535 119.769 120.200 0.173 0.000 2.372 307 E HA -0.061 3.639 4.350 -1.083 0.000 0.201 307 E C 1.648 178.250 176.600 0.003 0.000 0.938 307 E CA 1.447 57.865 56.400 0.030 0.000 0.944 307 E CB 0.340 29.994 29.700 -0.077 0.000 0.937 307 E HN 0.210 nan 8.360 nan 0.000 0.495 308 T N -2.843 111.708 114.554 -0.004 0.000 3.004 308 T HA 0.164 3.864 4.350 -1.083 0.000 0.266 308 T C 0.475 175.133 174.700 -0.070 0.000 0.986 308 T CA 0.248 62.330 62.100 -0.029 0.000 0.902 308 T CB 0.498 69.355 68.868 -0.018 0.000 1.118 308 T HN 0.003 nan 8.240 nan 0.000 0.522 309 D N 0.165 120.492 120.400 -0.122 0.000 2.837 309 D HA -0.139 3.851 4.640 -1.083 0.000 0.195 309 D C 0.100 176.285 176.300 -0.191 0.000 1.033 309 D CA 0.684 54.565 54.000 -0.198 0.000 1.021 309 D CB -1.611 39.104 40.800 -0.142 0.000 1.101 309 D HN 0.437 nan 8.370 nan 0.000 0.431 310 V N 1.566 121.397 119.914 -0.139 0.000 2.557 310 V HA 0.052 3.522 4.120 -1.083 0.000 0.301 310 V C 0.896 176.890 176.094 -0.167 0.000 1.026 310 V CA 0.329 62.553 62.300 -0.128 0.000 1.137 310 V CB 1.366 33.132 31.823 -0.095 0.000 0.917 310 V HN -0.041 nan 8.190 nan 0.000 0.484 311 V N 7.015 126.835 119.914 -0.156 0.000 2.513 311 V HA 0.541 4.011 4.120 -1.083 0.000 0.299 311 V C -0.085 175.911 176.094 -0.163 0.000 1.035 311 V CA -0.567 61.635 62.300 -0.164 0.000 0.889 311 V CB 1.732 33.474 31.823 -0.134 0.000 0.988 311 V HN 0.628 nan 8.190 nan 0.000 0.440 312 L N 3.112 124.197 121.223 -0.230 0.000 2.354 312 L HA 0.648 4.338 4.340 -1.083 0.000 0.269 312 L C -0.057 176.743 176.870 -0.117 0.000 1.005 312 L CA -0.434 54.235 54.840 -0.286 0.000 0.819 312 L CB 2.521 44.071 42.059 -0.848 0.000 1.311 312 L HN 0.544 nan 8.230 nan 0.000 0.423 313 T N 0.225 114.826 114.554 0.079 0.000 2.829 313 T HA 0.241 3.941 4.350 -1.083 0.000 0.282 313 T C -0.811 174.112 174.700 0.372 0.000 0.990 313 T CA -0.415 61.800 62.100 0.191 0.000 1.028 313 T CB 1.517 70.495 68.868 0.182 0.000 0.951 313 T HN 0.442 nan 8.240 nan 0.000 0.460 314 D N 1.565 122.173 120.400 0.347 0.000 2.308 314 D HA 0.300 4.290 4.640 -1.083 0.000 0.242 314 D C 0.629 177.043 176.300 0.189 0.000 1.059 314 D CA -0.407 53.789 54.000 0.326 0.000 0.830 314 D CB 1.739 42.761 40.800 0.370 0.000 1.161 314 D HN 0.658 nan 8.370 nan 0.000 0.494 315 T N 0.749 115.299 114.554 -0.007 0.000 2.958 315 T HA 0.066 3.766 4.350 -1.083 0.000 0.256 315 T C 1.997 176.456 174.700 -0.402 0.000 0.983 315 T CA -0.262 61.647 62.100 -0.319 0.000 0.924 315 T CB 0.004 68.697 68.868 -0.291 0.000 1.136 315 T HN 0.337 nan 8.240 nan 0.000 0.506 316 L N 2.271 123.352 121.223 -0.238 0.000 2.127 316 L HA -0.144 3.546 4.340 -1.083 0.000 0.211 316 L C 3.026 179.655 176.870 -0.402 0.000 1.089 316 L CA 2.116 56.817 54.840 -0.232 0.000 0.757 316 L CB -0.503 41.495 42.059 -0.101 0.000 0.899 316 L HN 0.597 nan 8.230 nan 0.000 0.434 317 H N -0.486 118.175 119.070 -0.681 0.000 2.456 317 H HA -0.178 3.728 4.556 -1.083 0.000 0.296 317 H C 1.978 176.949 175.328 -0.596 0.000 1.079 317 H CA 0.986 56.325 56.048 -1.182 0.000 1.322 317 H CB -0.677 28.357 29.762 -1.212 0.000 1.388 317 H HN 0.396 nan 8.280 nan 0.000 0.538 318 L N 0.602 121.147 121.223 -1.130 0.000 2.450 318 L HA -0.092 3.598 4.340 -1.083 0.000 0.224 318 L C 1.698 178.330 176.870 -0.397 0.000 1.149 318 L CA 1.120 55.502 54.840 -0.764 0.000 0.816 318 L CB -0.159 41.451 42.059 -0.747 0.000 0.932 318 L HN 0.224 nan 8.230 nan 0.000 0.449 319 K N -0.745 119.456 120.400 -0.332 0.000 2.437 319 K HA 0.112 3.782 4.320 -1.083 0.000 0.205 319 K C 0.692 177.223 176.600 -0.116 0.000 1.026 319 K CA -0.158 56.019 56.287 -0.184 0.000 1.153 319 K CB 0.572 32.985 32.500 -0.146 0.000 0.863 319 K HN 0.006 nan 8.250 nan 0.000 0.502 320 S N 0.374 115.991 115.700 -0.138 0.000 2.564 320 S HA 0.091 3.911 4.470 -1.083 0.000 0.278 320 S C 0.770 175.359 174.600 -0.018 0.000 1.333 320 S CA -0.085 58.094 58.200 -0.034 0.000 1.048 320 S CB 0.905 64.095 63.200 -0.017 0.000 0.900 320 S HN 0.194 nan 8.310 nan 0.000 0.505 321 T N 4.567 119.129 114.554 0.013 0.000 3.138 321 T HA 0.278 3.978 4.350 -1.083 0.000 0.245 321 T C 0.503 175.213 174.700 0.017 0.000 0.982 321 T CA -0.146 61.959 62.100 0.008 0.000 1.134 321 T CB -0.236 68.637 68.868 0.009 0.000 1.032 321 T HN 0.520 nan 8.240 nan 0.000 0.442 322 L N 1.987 123.225 121.223 0.025 0.000 2.476 322 L HA 0.258 3.949 4.340 -1.083 0.000 0.264 322 L C 0.549 177.439 176.870 0.033 0.000 1.224 322 L CA -0.123 54.732 54.840 0.024 0.000 0.821 322 L CB 0.207 42.276 42.059 0.017 0.000 1.101 322 L HN 0.255 nan 8.230 nan 0.000 0.488 323 E N -0.556 119.662 120.200 0.029 0.000 2.314 323 E HA 0.124 3.824 4.350 -1.083 0.000 0.262 323 E C 0.468 177.092 176.600 0.039 0.000 1.093 323 E CA 0.081 56.501 56.400 0.035 0.000 0.908 323 E CB 1.213 30.931 29.700 0.029 0.000 1.091 323 E HN 0.725 nan 8.360 nan 0.000 0.425 324 T N -2.075 112.506 114.554 0.045 0.000 3.040 324 T HA 0.247 3.947 4.350 -1.083 0.000 0.252 324 T C 1.366 176.091 174.700 0.042 0.000 1.064 324 T CA 0.408 62.536 62.100 0.047 0.000 1.110 324 T CB 0.311 69.215 68.868 0.059 0.000 0.921 324 T HN 0.754 nan 8.240 nan 0.000 0.480 325 G N 0.332 109.157 108.800 0.040 0.000 2.213 325 G HA2 -0.214 3.096 3.960 -1.083 0.000 0.226 325 G HA3 -0.214 3.096 3.960 -1.083 0.000 0.226 325 G C 0.302 175.227 174.900 0.042 0.000 0.992 325 G CA -0.203 44.922 45.100 0.041 0.000 0.632 325 G HN 0.738 nan 8.290 nan 0.000 0.511 326 C N 1.027 120.352 119.300 0.041 0.000 2.345 326 C HA 0.970 4.780 4.460 -1.083 0.000 0.369 326 C C 1.010 176.022 174.990 0.038 0.000 1.273 326 C CA 0.624 59.666 59.018 0.039 0.000 2.310 326 C CB 1.127 28.888 27.740 0.035 0.000 2.219 326 C HN 1.086 nan 8.230 nan 0.000 0.587 327 T N -1.783 112.793 114.554 0.037 0.000 2.754 327 T HA 0.382 4.082 4.350 -1.083 0.000 0.296 327 T C 0.070 174.767 174.700 -0.004 0.000 1.205 327 T CA -0.429 61.691 62.100 0.033 0.000 1.009 327 T CB 1.045 69.957 68.868 0.074 0.000 1.368 327 T HN 0.466 nan 8.240 nan 0.000 0.509 328 E N -0.297 119.864 120.200 -0.065 0.000 2.347 328 E HA 0.020 3.720 4.350 -1.083 0.000 0.196 328 E C 1.623 178.090 176.600 -0.222 0.000 1.008 328 E CA 1.064 57.365 56.400 -0.164 0.000 0.852 328 E CB -0.193 29.351 29.700 -0.261 0.000 0.783 328 E HN 0.578 nan 8.360 nan 0.000 0.505 329 H N -1.005 118.070 119.070 0.008 0.000 2.486 329 H HA 0.344 4.250 4.556 -1.083 0.000 0.287 329 H C 0.391 175.723 175.328 0.006 0.000 1.010 329 H CA 0.417 56.469 56.048 0.006 0.000 1.324 329 H CB 0.952 30.718 29.762 0.007 0.000 1.446 329 H HN 0.112 nan 8.280 nan 0.000 0.537 330 I N 0.362 121.005 120.570 0.120 0.000 2.656 330 I HA 0.183 3.703 4.170 -1.083 0.000 0.292 330 I C -1.071 175.074 176.117 0.047 0.000 1.144 330 I CA -0.726 60.617 61.300 0.073 0.000 1.038 330 I CB 2.291 40.333 38.000 0.069 0.000 1.244 330 I HN 0.033 nan 8.210 nan 0.000 0.420 331 C N 7.655 126.975 119.300 0.033 0.000 2.295 331 C HA 0.539 4.350 4.460 -1.083 0.000 0.331 331 C C 0.703 175.713 174.990 0.034 0.000 1.280 331 C CA -0.476 58.558 59.018 0.027 0.000 1.746 331 C CB 0.434 28.180 27.740 0.011 0.000 2.328 331 C HN 0.850 nan 8.230 nan 0.000 0.521 332 M N 4.889 124.513 119.600 0.041 0.000 2.673 332 M HA 0.200 4.030 4.480 -1.083 0.000 0.334 332 M C 1.787 178.124 176.300 0.062 0.000 1.211 332 M CA 0.003 55.333 55.300 0.050 0.000 0.962 332 M CB 0.199 32.829 32.600 0.050 0.000 1.343 332 M HN 0.998 nan 8.290 nan 0.000 0.511 333 G N 1.151 109.987 108.800 0.059 0.000 2.499 333 G HA2 -0.211 3.099 3.960 -1.083 0.000 0.221 333 G HA3 -0.211 3.099 3.960 -1.083 0.000 0.221 333 G C 1.342 176.313 174.900 0.117 0.000 1.109 333 G CA 1.489 46.637 45.100 0.079 0.000 0.749 333 G HN 0.584 nan 8.290 nan 0.000 0.568 334 S N -0.552 115.213 115.700 0.108 0.000 2.568 334 S HA 0.399 4.219 4.470 -1.083 0.000 0.232 334 S C 0.465 175.147 174.600 0.137 0.000 0.975 334 S CA -0.655 57.628 58.200 0.138 0.000 0.949 334 S CB 0.241 63.506 63.200 0.108 0.000 0.829 334 S HN -0.007 nan 8.310 nan 0.000 0.479 335 I N 2.594 123.234 120.570 0.117 0.000 2.396 335 I HA 0.250 3.770 4.170 -1.083 0.000 0.289 335 I C 1.480 177.682 176.117 0.142 0.000 1.056 335 I CA -0.241 61.123 61.300 0.106 0.000 1.365 335 I CB 0.647 38.693 38.000 0.077 0.000 1.407 335 I HN 0.298 nan 8.210 nan 0.000 0.509 336 M N 7.343 127.036 119.600 0.155 0.000 2.082 336 M HA -0.160 3.670 4.480 -1.083 0.000 0.258 336 M C 0.202 176.588 176.300 0.142 0.000 1.069 336 M CA 2.154 57.575 55.300 0.201 0.000 1.102 336 M CB 0.023 32.713 32.600 0.149 0.000 1.336 336 M HN 0.504 nan 8.290 nan 0.000 0.404 337 L N -1.857 119.414 121.223 0.080 0.000 2.514 337 L HA 0.606 4.296 4.340 -1.083 0.000 0.257 337 L C -2.407 174.505 176.870 0.070 0.000 1.101 337 L CA -1.689 53.200 54.840 0.081 0.000 0.911 337 L CB -0.790 41.255 42.059 -0.023 0.000 1.162 337 L HN -0.107 nan 8.230 nan 0.000 0.477 351 K N 0.773 121.204 120.400 0.052 0.000 2.103 351 K HA -0.146 3.524 4.320 -1.083 0.000 0.207 351 K C 1.240 177.890 176.600 0.083 0.000 1.048 351 K CA 1.612 57.939 56.287 0.067 0.000 0.930 351 K CB 0.002 32.527 32.500 0.043 0.000 0.716 351 K HN 0.519 nan 8.250 nan 0.000 0.444 352 D N 0.960 121.397 120.400 0.063 0.000 2.144 352 D HA -0.152 3.838 4.640 -1.083 0.000 0.199 352 D C 1.981 178.329 176.300 0.080 0.000 0.984 352 D CA 1.281 55.322 54.000 0.068 0.000 0.834 352 D CB -0.011 40.816 40.800 0.045 0.000 0.955 352 D HN 0.378 nan 8.370 nan 0.000 0.465 353 Q N -0.141 119.698 119.800 0.066 0.000 2.096 353 Q HA -0.037 3.653 4.340 -1.083 0.000 0.197 353 Q C 2.200 178.241 176.000 0.068 0.000 0.964 353 Q CA 0.287 56.124 55.803 0.057 0.000 0.838 353 Q CB -0.017 28.745 28.738 0.041 0.000 0.906 353 Q HN 0.123 nan 8.270 nan 0.000 0.444 354 L N 0.335 121.612 121.223 0.091 0.000 2.017 354 L HA -0.145 3.545 4.340 -1.083 0.000 0.208 354 L C 2.057 178.998 176.870 0.119 0.000 1.073 354 L CA 1.644 56.554 54.840 0.116 0.000 0.745 354 L CB -0.659 41.489 42.059 0.149 0.000 0.894 354 L HN 0.142 nan 8.230 nan 0.000 0.432 355 F N 0.801 120.757 119.950 0.010 0.000 2.171 355 F HA -0.082 3.794 4.527 -1.084 0.000 0.300 355 F C -0.583 175.215 175.800 -0.004 0.000 1.090 355 F CA 1.112 59.096 58.000 -0.027 0.000 1.293 355 F CB -1.623 37.354 39.000 -0.039 0.000 1.013 355 F HN 0.172 nan 8.300 nan 0.000 0.486 356 P HA -0.195 nan 4.420 nan 0.000 0.215 356 P C 2.138 179.334 177.300 -0.173 0.000 1.157 356 P CA 1.856 64.863 63.100 -0.156 0.000 0.868 356 P CB -0.120 31.570 31.700 -0.015 0.000 0.788 357 L N -0.995 120.183 121.223 -0.076 0.000 2.012 357 L HA -0.237 3.453 4.340 -1.083 0.000 0.210 357 L C 2.522 179.390 176.870 -0.004 0.000 1.073 357 L CA 1.874 56.705 54.840 -0.015 0.000 0.748 357 L CB -1.371 40.704 42.059 0.027 0.000 0.891 357 L HN -0.038 nan 8.230 nan 0.000 0.431 358 A N 0.058 122.831 122.820 -0.078 0.000 1.877 358 A HA -0.272 3.398 4.320 -1.083 0.000 0.216 358 A C 2.412 179.907 177.584 -0.149 0.000 1.186 358 A CA 2.116 54.110 52.037 -0.072 0.000 0.620 358 A CB -0.521 18.271 19.000 -0.347 0.000 0.822 358 A HN 0.356 nan 8.150 nan 0.000 0.443 359 K N -0.135 119.979 120.400 -0.476 0.000 2.032 359 K HA -0.245 3.425 4.320 -1.083 0.000 0.209 359 K C 2.129 178.670 176.600 -0.099 0.000 1.048 359 K CA 1.843 57.897 56.287 -0.388 0.000 0.927 359 K CB -0.238 31.898 32.500 -0.607 0.000 0.712 359 K HN 0.651 nan 8.250 nan 0.000 0.441 360 E N -0.275 119.890 120.200 -0.057 0.000 2.058 360 E HA -0.248 3.452 4.350 -1.083 0.000 0.194 360 E C 1.931 178.593 176.600 0.104 0.000 0.997 360 E CA 1.431 57.852 56.400 0.036 0.000 0.801 360 E CB -0.293 29.430 29.700 0.038 0.000 0.746 360 E HN 0.383 nan 8.360 nan 0.000 0.450 361 F N 1.476 121.433 119.950 0.012 0.000 2.075 361 F HA -0.128 3.750 4.527 -1.082 0.000 0.297 361 F C 1.997 177.845 175.800 0.080 0.000 1.113 361 F CA 1.482 59.520 58.000 0.063 0.000 1.218 361 F CB -0.424 38.626 39.000 0.083 0.000 0.984 361 F HN 0.007 nan 8.300 nan 0.000 0.472 362 L N -0.001 121.142 121.223 -0.133 0.000 2.079 362 L HA -0.232 3.458 4.340 -1.083 0.000 0.210 362 L C 2.153 178.965 176.870 -0.097 0.000 1.081 362 L CA 1.429 56.189 54.840 -0.134 0.000 0.752 362 L CB -0.940 41.175 42.059 0.093 0.000 0.896 362 L HN 0.118 nan 8.230 nan 0.000 0.433 363 D N 0.009 120.401 120.400 -0.014 0.000 2.097 363 D HA -0.223 3.767 4.640 -1.083 0.000 0.195 363 D C 2.302 178.641 176.300 0.064 0.000 0.989 363 D CA 1.554 55.620 54.000 0.110 0.000 0.827 363 D CB -0.220 40.753 40.800 0.288 0.000 0.966 363 D HN 0.541 nan 8.370 nan 0.000 0.456 364 Q N -0.579 119.186 119.800 -0.058 0.000 2.172 364 Q HA -0.198 3.492 4.340 -1.083 0.000 0.200 364 Q C 2.174 177.958 176.000 -0.359 0.000 0.964 364 Q CA 0.909 56.640 55.803 -0.120 0.000 0.855 364 Q CB -0.662 28.058 28.738 -0.031 0.000 0.918 364 Q HN 0.370 nan 8.270 nan 0.000 0.444 365 Y N 0.885 120.718 120.300 -0.778 0.000 2.114 365 Y HA -0.252 3.649 4.550 -1.082 0.000 0.284 365 Y C 1.616 177.030 175.900 -0.809 0.000 1.143 365 Y CA 1.528 58.894 58.100 -1.222 0.000 1.135 365 Y CB -0.563 37.096 38.460 -1.335 0.000 0.980 365 Y HN 0.063 nan 8.280 nan 0.000 0.499 366 Y N -0.609 119.277 120.300 -0.690 0.000 2.274 366 Y HA -0.210 3.690 4.550 -1.083 0.000 0.290 366 Y C 3.096 178.777 175.900 -0.365 0.000 1.145 366 Y CA 1.814 59.534 58.100 -0.635 0.000 1.203 366 Y CB -0.748 37.245 38.460 -0.779 0.000 0.984 366 Y HN 0.248 nan 8.280 nan 0.000 0.533 367 S N -0.514 115.146 115.700 -0.067 0.000 2.368 367 S HA -0.201 3.619 4.470 -1.083 0.000 0.224 367 S C 2.353 176.859 174.600 -0.157 0.000 1.029 367 S CA 1.487 59.674 58.200 -0.021 0.000 0.988 367 S CB -0.690 62.450 63.200 -0.099 0.000 0.838 367 S HN 0.580 nan 8.310 nan 0.000 0.462 368 S N 2.008 117.544 115.700 -0.273 0.000 2.419 368 S HA -0.061 3.759 4.470 -1.083 0.000 0.233 368 S C 1.697 176.154 174.600 -0.239 0.000 1.016 368 S CA 1.098 59.176 58.200 -0.203 0.000 0.974 368 S CB -0.984 62.114 63.200 -0.169 0.000 0.786 368 S HN 0.839 nan 8.310 nan 0.000 0.492 369 I N -2.510 117.809 120.570 -0.418 0.000 3.861 369 I HA 0.441 3.961 4.170 -1.083 0.000 0.329 369 I C -0.059 175.944 176.117 -0.190 0.000 1.321 369 I CA -0.613 60.480 61.300 -0.346 0.000 1.126 369 I CB -0.556 37.101 38.000 -0.572 0.000 1.018 369 I HN 0.004 nan 8.210 nan 0.000 0.407 370 K N 1.814 122.140 120.400 -0.123 0.000 3.150 370 K HA -0.126 3.544 4.320 -1.083 0.000 0.267 370 K C -0.062 176.543 176.600 0.008 0.000 1.028 370 K CA 0.301 56.566 56.287 -0.036 0.000 0.753 370 K CB -0.889 31.592 32.500 -0.031 0.000 1.288 370 K HN 0.434 nan 8.250 nan 0.000 0.473 371 R N 0.200 120.726 120.500 0.044 0.000 2.637 371 R HA 0.137 3.827 4.340 -1.083 0.000 0.446 371 R C -0.599 175.816 176.300 0.192 0.000 1.024 371 R CA -0.451 55.720 56.100 0.119 0.000 1.080 371 R CB 0.017 30.416 30.300 0.166 0.000 1.421 371 R HN 0.162 nan 8.270 nan 0.000 0.593 372 F N 1.196 121.181 119.950 0.059 0.000 2.578 372 F HA 0.265 4.141 4.527 -1.084 0.000 0.381 372 F C 1.498 177.408 175.800 0.184 0.000 1.069 372 F CA 1.796 59.878 58.000 0.137 0.000 1.231 372 F CB 0.702 39.732 39.000 0.049 0.000 1.086 372 F HN 0.581 nan 8.300 nan 0.000 0.564 373 G N 3.074 111.723 108.800 -0.253 0.000 2.212 373 G HA2 -0.316 2.994 3.960 -1.083 0.000 0.266 373 G HA3 -0.316 2.994 3.960 -1.083 0.000 0.266 373 G C 0.472 175.239 174.900 -0.223 0.000 0.978 373 G CA 0.417 45.282 45.100 -0.391 0.000 0.632 373 G HN 1.174 nan 8.290 nan 0.000 0.537 374 S N -0.381 115.264 115.700 -0.093 0.000 2.598 374 S HA 0.362 4.182 4.470 -1.083 0.000 0.256 374 S C 1.422 175.943 174.600 -0.132 0.000 1.350 374 S CA 0.841 59.001 58.200 -0.067 0.000 0.984 374 S CB 1.307 64.513 63.200 0.009 0.000 0.930 374 S HN 0.527 nan 8.310 nan 0.000 0.577 375 K N 0.492 120.839 120.400 -0.089 0.000 2.057 375 K HA -0.072 3.598 4.320 -1.083 0.000 0.206 375 K C 2.359 178.895 176.600 -0.106 0.000 1.050 375 K CA 1.147 57.375 56.287 -0.098 0.000 0.935 375 K CB -0.918 31.548 32.500 -0.057 0.000 0.715 375 K HN 0.743 nan 8.250 nan 0.000 0.439 376 A N 0.773 123.558 122.820 -0.059 0.000 1.892 376 A HA -0.270 3.400 4.320 -1.083 0.000 0.218 376 A C 2.035 179.473 177.584 -0.243 0.000 1.188 376 A CA 2.000 54.023 52.037 -0.023 0.000 0.631 376 A CB -1.096 17.986 19.000 0.136 0.000 0.822 376 A HN 0.657 nan 8.150 nan 0.000 0.447 377 H N -1.357 117.294 119.070 -0.699 0.000 2.290 377 H HA -0.154 3.752 4.556 -1.083 0.000 0.298 377 H C 2.119 177.045 175.328 -0.670 0.000 1.087 377 H CA 1.633 56.873 56.048 -1.346 0.000 1.291 377 H CB -0.089 29.062 29.762 -1.018 0.000 1.369 377 H HN 0.343 nan 8.280 nan 0.000 0.492 378 M N 0.930 120.274 119.600 -0.426 0.000 2.117 378 M HA -0.159 3.671 4.480 -1.083 0.000 0.262 378 M C 1.762 177.949 176.300 -0.187 0.000 1.065 378 M CA 1.147 56.241 55.300 -0.345 0.000 1.114 378 M CB -0.817 31.612 32.600 -0.285 0.000 1.361 378 M HN 0.369 nan 8.290 nan 0.000 0.408 379 D N -0.039 120.275 120.400 -0.142 0.000 2.092 379 D HA -0.180 3.810 4.640 -1.083 0.000 0.193 379 D C 2.073 178.350 176.300 -0.039 0.000 0.994 379 D CA 1.368 55.324 54.000 -0.072 0.000 0.828 379 D CB -0.383 40.393 40.800 -0.040 0.000 0.963 379 D HN 0.148 nan 8.370 nan 0.000 0.450 380 R N 0.787 121.270 120.500 -0.029 0.000 2.096 380 R HA -0.130 3.560 4.340 -1.083 0.000 0.240 380 R C 2.187 178.517 176.300 0.051 0.000 1.139 380 R CA 0.893 57.023 56.100 0.051 0.000 0.952 380 R CB -1.113 29.275 30.300 0.147 0.000 0.854 380 R HN 0.164 nan 8.270 nan 0.000 0.436 381 L N 0.761 121.995 121.223 0.018 0.000 2.042 381 L HA -0.134 3.556 4.340 -1.083 0.000 0.210 381 L C 2.074 179.005 176.870 0.102 0.000 1.076 381 L CA 2.221 57.111 54.840 0.083 0.000 0.749 381 L CB -0.819 41.250 42.059 0.017 0.000 0.893 381 L HN 0.312 nan 8.230 nan 0.000 0.432 382 E N -0.287 119.914 120.200 0.003 0.000 2.072 382 E HA -0.236 3.464 4.350 -1.083 0.000 0.190 382 E C 2.160 178.739 176.600 -0.035 0.000 0.982 382 E CA 1.483 57.858 56.400 -0.042 0.000 0.803 382 E CB -0.215 29.447 29.700 -0.063 0.000 0.755 382 E HN 0.607 nan 8.360 nan 0.000 0.453 383 E N -0.370 119.828 120.200 -0.004 0.000 2.058 383 E HA -0.177 3.523 4.350 -1.083 0.000 0.194 383 E C 1.950 178.562 176.600 0.020 0.000 0.997 383 E CA 1.705 58.113 56.400 0.012 0.000 0.801 383 E CB 0.008 29.731 29.700 0.037 0.000 0.746 383 E HN 0.189 nan 8.360 nan 0.000 0.450 384 V N 2.068 122.001 119.914 0.032 0.000 2.427 384 V HA -0.239 3.231 4.120 -1.083 0.000 0.248 384 V C 2.478 178.563 176.094 -0.015 0.000 1.051 384 V CA 1.787 64.078 62.300 -0.014 0.000 1.048 384 V CB -0.802 30.935 31.823 -0.144 0.000 0.666 384 V HN 0.417 nan 8.190 nan 0.000 0.456 385 N N 0.576 119.269 118.700 -0.012 0.000 2.043 385 N HA -0.211 3.879 4.740 -1.083 0.000 0.193 385 N C 1.891 177.273 175.510 -0.213 0.000 1.037 385 N CA 1.503 54.369 53.050 -0.306 0.000 0.851 385 N CB -0.097 38.044 38.487 -0.578 0.000 1.027 385 N HN 0.256 nan 8.380 nan 0.000 0.422 386 K N 1.303 121.626 120.400 -0.129 0.000 2.097 386 K HA -0.085 3.585 4.320 -1.083 0.000 0.205 386 K C 1.887 178.465 176.600 -0.036 0.000 1.050 386 K CA 0.603 56.839 56.287 -0.085 0.000 0.938 386 K CB -0.365 32.100 32.500 -0.059 0.000 0.718 386 K HN 0.452 nan 8.250 nan 0.000 0.442 387 E N 0.534 120.733 120.200 -0.001 0.000 2.077 387 E HA -0.130 3.570 4.350 -1.083 0.000 0.193 387 E C 2.032 178.669 176.600 0.061 0.000 0.989 387 E CA 0.886 57.315 56.400 0.048 0.000 0.800 387 E CB 0.013 29.775 29.700 0.102 0.000 0.746 387 E HN 0.202 nan 8.360 nan 0.000 0.452 388 I N 0.750 121.355 120.570 0.059 0.000 2.179 388 I HA -0.227 3.293 4.170 -1.083 0.000 0.242 388 I C 2.537 178.673 176.117 0.031 0.000 1.088 388 I CA 1.154 62.503 61.300 0.081 0.000 1.357 388 I CB -0.291 37.768 38.000 0.100 0.000 1.051 388 I HN 0.122 nan 8.210 nan 0.000 0.409 389 E N 0.664 120.852 120.200 -0.021 0.000 2.160 389 E HA -0.225 3.475 4.350 -1.083 0.000 0.195 389 E C 2.161 178.752 176.600 -0.014 0.000 0.991 389 E CA 1.706 58.086 56.400 -0.034 0.000 0.810 389 E CB -0.097 29.557 29.700 -0.077 0.000 0.742 389 E HN 0.311 nan 8.360 nan 0.000 0.466 390 S N -1.740 113.958 115.700 -0.004 0.000 2.412 390 S HA -0.025 3.795 4.470 -1.083 0.000 0.223 390 S C 1.784 176.393 174.600 0.015 0.000 1.048 390 S CA 1.234 59.436 58.200 0.004 0.000 0.954 390 S CB -0.304 62.898 63.200 0.004 0.000 0.840 390 S HN 0.500 nan 8.310 nan 0.000 0.503 391 T N -0.556 114.016 114.554 0.030 0.000 3.069 391 T HA 0.215 3.915 4.350 -1.083 0.000 0.252 391 T C 0.878 175.602 174.700 0.039 0.000 1.053 391 T CA 1.042 63.162 62.100 0.034 0.000 0.964 391 T CB -0.226 68.668 68.868 0.044 0.000 1.005 391 T HN 1.002 nan 8.240 nan 0.000 0.532 392 S N -1.138 114.589 115.700 0.046 0.000 3.445 392 S HA -0.197 3.623 4.470 -1.083 0.000 0.319 392 S C 0.268 174.912 174.600 0.075 0.000 1.209 392 S CA 1.194 59.425 58.200 0.051 0.000 0.934 392 S CB -2.844 60.375 63.200 0.032 0.000 0.999 392 S HN 1.211 nan 8.310 nan 0.000 0.582 393 T N -0.612 114.009 114.554 0.112 0.000 2.654 393 T HA 0.583 4.283 4.350 -1.083 0.000 0.303 393 T C -1.690 173.166 174.700 0.260 0.000 1.656 393 T CA -0.095 62.096 62.100 0.151 0.000 0.971 393 T CB 0.845 69.730 68.868 0.028 0.000 1.811 393 T HN 1.579 nan 8.240 nan 0.000 0.483 394 Y N -0.644 119.665 120.300 0.016 0.000 2.764 394 Y HA 0.823 4.724 4.550 -1.081 0.000 0.331 394 Y C -1.708 174.210 175.900 0.029 0.000 1.280 394 Y CA -1.209 56.911 58.100 0.035 0.000 1.065 394 Y CB 0.990 39.491 38.460 0.068 0.000 1.319 394 Y HN 0.454 nan 8.280 nan 0.000 0.453 395 Q N 2.106 121.923 119.800 0.029 0.000 2.340 395 Q HA 0.486 4.176 4.340 -1.083 0.000 0.268 395 Q C -1.103 174.926 176.000 0.048 0.000 1.031 395 Q CA -0.805 54.966 55.803 -0.053 0.000 0.804 395 Q CB 3.085 31.836 28.738 0.021 0.000 1.286 395 Q HN 0.773 nan 8.270 nan 0.000 0.448 396 L N 1.907 123.121 121.223 -0.015 0.000 2.417 396 L HA 0.259 3.949 4.340 -1.083 0.000 0.268 396 L C 0.732 177.633 176.870 0.051 0.000 1.158 396 L CA -0.454 54.430 54.840 0.073 0.000 0.819 396 L CB 0.313 42.391 42.059 0.031 0.000 1.112 396 L HN 0.191 nan 8.230 nan 0.000 0.458 397 K N 1.461 121.889 120.400 0.047 0.000 2.202 397 K HA 0.061 3.731 4.320 -1.083 0.000 0.264 397 K C 0.463 177.046 176.600 -0.029 0.000 1.010 397 K CA -0.401 55.892 56.287 0.010 0.000 0.940 397 K CB 0.811 33.308 32.500 -0.005 0.000 0.983 397 K HN 0.454 nan 8.250 nan 0.000 0.475 398 D N 0.942 121.327 120.400 -0.025 0.000 2.149 398 D HA -0.192 3.798 4.640 -1.083 0.000 0.194 398 D C 1.696 177.971 176.300 -0.043 0.000 1.001 398 D CA 2.293 56.270 54.000 -0.037 0.000 0.849 398 D CB -0.293 40.492 40.800 -0.024 0.000 0.939 398 D HN 0.747 nan 8.370 nan 0.000 0.449 399 T N -0.464 114.062 114.554 -0.047 0.000 2.652 399 T HA -0.201 3.499 4.350 -1.083 0.000 0.267 399 T C 1.800 176.419 174.700 -0.135 0.000 1.039 399 T CA 1.477 63.549 62.100 -0.046 0.000 1.153 399 T CB -0.612 68.246 68.868 -0.017 0.000 0.863 399 T HN 0.279 nan 8.240 nan 0.000 0.428 400 E N 1.099 121.109 120.200 -0.318 0.000 2.110 400 E HA -0.028 3.672 4.350 -1.083 0.000 0.193 400 E C 2.137 178.802 176.600 0.109 0.000 0.988 400 E CA 0.890 57.135 56.400 -0.259 0.000 0.804 400 E CB -0.355 29.270 29.700 -0.125 0.000 0.745 400 E HN 0.312 nan 8.360 nan 0.000 0.458 401 L N 1.213 122.432 121.223 -0.005 0.000 1.976 401 L HA -0.175 3.515 4.340 -1.083 0.000 0.209 401 L C 2.130 178.978 176.870 -0.035 0.000 1.071 401 L CA 1.615 56.409 54.840 -0.076 0.000 0.746 401 L CB -0.322 41.652 42.059 -0.142 0.000 0.890 401 L HN 0.105 nan 8.230 nan 0.000 0.432 402 I N -1.544 119.026 120.570 -0.001 0.000 2.118 402 I HA -0.388 3.132 4.170 -1.083 0.000 0.241 402 I C 2.462 178.673 176.117 0.157 0.000 1.070 402 I CA 2.060 63.381 61.300 0.035 0.000 1.327 402 I CB -0.629 37.391 38.000 0.033 0.000 1.034 402 I HN 0.390 nan 8.210 nan 0.000 0.405 403 Y N 1.758 122.142 120.300 0.140 0.000 2.165 403 Y HA -0.222 3.678 4.550 -1.084 0.000 0.286 403 Y C 2.377 178.488 175.900 0.352 0.000 1.155 403 Y CA 1.711 59.988 58.100 0.295 0.000 1.164 403 Y CB -0.758 37.880 38.460 0.296 0.000 0.978 403 Y HN 0.092 nan 8.280 nan 0.000 0.513 404 G N -0.103 108.906 108.800 0.348 0.000 2.433 404 G HA2 -0.280 3.030 3.960 -1.083 0.000 0.216 404 G HA3 -0.280 3.030 3.960 -1.083 0.000 0.216 404 G C 1.823 176.696 174.900 -0.045 0.000 1.186 404 G CA 1.124 46.301 45.100 0.129 0.000 0.779 404 G HN 0.618 nan 8.290 nan 0.000 0.543 405 A N 0.791 123.571 122.820 -0.066 0.000 1.877 405 A HA -0.017 3.653 4.320 -1.083 0.000 0.216 405 A C 2.306 179.933 177.584 0.070 0.000 1.186 405 A CA 2.005 53.995 52.037 -0.079 0.000 0.620 405 A CB -0.392 18.565 19.000 -0.071 0.000 0.822 405 A HN 0.372 nan 8.150 nan 0.000 0.443 406 K N -1.165 119.319 120.400 0.140 0.000 2.103 406 K HA -0.156 3.514 4.320 -1.083 0.000 0.207 406 K C 1.925 178.638 176.600 0.189 0.000 1.048 406 K CA 1.465 57.914 56.287 0.269 0.000 0.930 406 K CB -0.318 32.343 32.500 0.267 0.000 0.716 406 K HN 0.647 nan 8.250 nan 0.000 0.444 407 H N -0.431 118.602 119.070 -0.061 0.000 2.470 407 H HA 0.057 3.963 4.556 -1.084 0.000 0.289 407 H C 2.025 177.253 175.328 -0.167 0.000 1.033 407 H CA 0.939 56.842 56.048 -0.242 0.000 1.331 407 H CB 0.269 29.766 29.762 -0.441 0.000 1.414 407 H HN 0.226 nan 8.280 nan 0.000 0.545 408 A N 1.001 123.770 122.820 -0.084 0.000 1.972 408 A HA -0.185 3.485 4.320 -1.083 0.000 0.219 408 A C 2.166 179.790 177.584 0.067 0.000 1.169 408 A CA 1.159 53.046 52.037 -0.251 0.000 0.635 408 A CB -0.746 17.751 19.000 -0.838 0.000 0.810 408 A HN 0.512 nan 8.150 nan 0.000 0.446 409 W N 0.844 122.164 121.300 0.033 0.000 2.409 409 W HA -0.044 3.968 4.660 -1.080 0.000 0.299 409 W C 2.256 178.737 176.519 -0.063 0.000 1.203 409 W CA 1.238 58.630 57.345 0.079 0.000 1.298 409 W CB -0.672 28.815 29.460 0.045 0.000 1.127 409 W HN 0.341 nan 8.180 nan 0.000 0.528 410 R N 0.372 120.811 120.500 -0.101 0.000 2.117 410 R HA -0.192 3.498 4.340 -1.083 0.000 0.243 410 R C 1.474 177.607 176.300 -0.279 0.000 1.143 410 R CA 1.856 57.647 56.100 -0.514 0.000 0.968 410 R CB -0.493 29.117 30.300 -1.150 0.000 0.863 410 R HN 0.090 nan 8.270 nan 0.000 0.444 411 N N 0.178 118.788 118.700 -0.151 0.000 2.398 411 N HA 0.018 4.108 4.740 -1.083 0.000 0.188 411 N C -0.386 175.096 175.510 -0.046 0.000 1.122 411 N CA 0.565 53.555 53.050 -0.100 0.000 0.866 411 N CB 0.552 38.992 38.487 -0.079 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.205 124.049 122.820 0.041 0.000 2.770 412 A HA 0.130 3.800 4.320 -1.083 0.000 0.292 412 A C 1.466 179.043 177.584 -0.012 0.000 1.604 412 A CA -0.149 51.911 52.037 0.039 0.000 1.271 412 A CB -0.413 18.661 19.000 0.123 0.000 1.075 412 A HN 0.285 nan 8.150 nan 0.000 0.573 413 S N 2.375 118.026 115.700 -0.080 0.000 2.462 413 S HA -0.199 3.621 4.470 -1.083 0.000 0.243 413 S C 1.444 175.994 174.600 -0.082 0.000 1.003 413 S CA 1.372 59.521 58.200 -0.086 0.000 0.970 413 S CB -0.232 62.879 63.200 -0.147 0.000 0.762 413 S HN 0.758 nan 8.310 nan 0.000 0.510 414 R N -0.511 119.910 120.500 -0.131 0.000 2.334 414 R HA 0.284 3.974 4.340 -1.083 0.000 0.216 414 R C 0.051 176.356 176.300 0.010 0.000 0.905 414 R CA -0.042 55.993 56.100 -0.107 0.000 1.064 414 R CB 0.005 30.039 30.300 -0.444 0.000 1.046 414 R HN 0.429 nan 8.270 nan 0.000 0.508 415 C N 0.505 119.801 119.300 -0.007 0.000 2.285 415 C HA 0.235 4.045 4.460 -1.083 0.000 0.335 415 C C 1.875 176.839 174.990 -0.043 0.000 1.267 415 C CA -0.652 58.390 59.018 0.039 0.000 1.762 415 C CB 0.707 28.533 27.740 0.144 0.000 2.365 415 C HN 0.269 nan 8.230 nan 0.000 0.527 416 V N 5.760 125.614 119.914 -0.099 0.000 3.306 416 V HA 0.213 3.683 4.120 -1.083 0.000 0.264 416 V C 1.734 177.888 176.094 0.100 0.000 1.149 416 V CA 2.049 64.210 62.300 -0.231 0.000 1.143 416 V CB -0.049 31.652 31.823 -0.203 0.000 0.767 416 V HN 1.068 nan 8.190 nan 0.000 0.476 417 G N -0.674 108.200 108.800 0.123 0.000 3.609 417 G HA2 0.098 3.408 3.960 -1.083 0.000 0.280 417 G HA3 0.098 3.408 3.960 -1.083 0.000 0.280 417 G C 1.103 176.033 174.900 0.049 0.000 1.155 417 G CA -0.393 44.784 45.100 0.128 0.000 0.876 417 G HN 0.405 nan 8.290 nan 0.000 0.535 418 R N -0.107 120.363 120.500 -0.051 0.000 2.328 418 R HA 0.135 3.825 4.340 -1.083 0.000 0.207 418 R C 1.971 177.734 176.300 -0.895 0.000 1.056 418 R CA 0.093 55.878 56.100 -0.525 0.000 1.016 418 R CB -0.099 29.989 30.300 -0.352 0.000 0.872 418 R HN 0.460 nan 8.270 nan 0.000 0.471 419 I N 0.894 121.062 120.570 -0.670 0.000 2.700 419 I HA -0.241 3.279 4.170 -1.083 0.000 0.261 419 I C 1.062 177.026 176.117 -0.254 0.000 1.219 419 I CA 1.286 62.339 61.300 -0.411 0.000 1.463 419 I CB 0.177 38.140 38.000 -0.061 0.000 1.092 419 I HN 0.220 nan 8.210 nan 0.000 0.452 420 Q N 0.476 120.066 119.800 -0.351 0.000 2.360 420 Q HA -0.088 3.602 4.340 -1.083 0.000 0.202 420 Q C 1.634 177.146 176.000 -0.814 0.000 0.915 420 Q CA 0.331 55.919 55.803 -0.357 0.000 0.943 420 Q CB -0.229 28.459 28.738 -0.083 0.000 1.064 420 Q HN 0.774 nan 8.270 nan 0.000 0.511 421 W N 1.490 122.017 121.300 -1.289 0.000 2.290 421 W HA -0.275 3.735 4.660 -1.084 0.000 0.311 421 W C 1.351 177.493 176.519 -0.629 0.000 1.238 421 W CA 1.760 58.203 57.345 -1.502 0.000 1.255 421 W CB -1.355 27.438 29.460 -1.112 0.000 1.145 421 W HN 0.192 nan 8.180 nan 0.000 0.506 422 S N 0.885 115.618 115.700 -1.611 0.000 2.489 422 S HA -0.022 3.798 4.470 -1.083 0.000 0.228 422 S C 0.870 175.137 174.600 -0.555 0.000 0.995 422 S CA 0.523 57.912 58.200 -1.352 0.000 0.934 422 S CB -0.472 61.819 63.200 -1.516 0.000 0.771 422 S HN 0.318 nan 8.310 nan 0.000 0.522 423 K N 1.472 121.657 120.400 -0.358 0.000 2.403 423 K HA 0.452 4.122 4.320 -1.083 0.000 0.235 423 K C -1.182 175.453 176.600 0.058 0.000 1.142 423 K CA -0.316 55.901 56.287 -0.116 0.000 1.114 423 K CB 0.558 33.028 32.500 -0.049 0.000 1.777 423 K HN 0.234 nan 8.250 nan 0.000 0.424 424 L N 1.390 122.647 121.223 0.057 0.000 2.356 424 L HA 0.316 4.006 4.340 -1.083 0.000 0.277 424 L C -0.962 175.884 176.870 -0.040 0.000 0.996 424 L CA -0.601 54.317 54.840 0.129 0.000 0.822 424 L CB 1.732 43.949 42.059 0.263 0.000 1.256 424 L HN 0.225 nan 8.230 nan 0.000 0.413 425 Q N 3.470 123.197 119.800 -0.121 0.000 2.294 425 Q HA 0.501 4.191 4.340 -1.083 0.000 0.257 425 Q C -1.553 174.109 176.000 -0.563 0.000 0.955 425 Q CA -0.163 55.413 55.803 -0.378 0.000 0.936 425 Q CB 1.214 29.666 28.738 -0.478 0.000 1.188 425 Q HN 0.552 nan 8.270 nan 0.000 0.420 426 V N 5.798 125.398 119.914 -0.524 0.000 2.427 426 V HA 0.442 3.912 4.120 -1.083 0.000 0.286 426 V C -0.682 175.069 176.094 -0.571 0.000 1.034 426 V CA -0.511 61.528 62.300 -0.435 0.000 0.893 426 V CB 0.650 32.333 31.823 -0.234 0.000 0.982 426 V HN 0.647 nan 8.190 nan 0.000 0.452 427 F N 2.486 122.316 119.950 -0.201 0.000 2.375 427 F HA 0.373 4.254 4.527 -1.076 0.000 0.361 427 F C 0.330 175.962 175.800 -0.280 0.000 1.117 427 F CA -1.227 56.650 58.000 -0.206 0.000 1.037 427 F CB 1.200 40.098 39.000 -0.171 0.000 1.192 427 F HN 0.432 nan 8.300 nan 0.000 0.452 428 D N 3.146 123.510 120.400 -0.059 0.000 2.352 428 D HA 0.358 4.348 4.640 -1.083 0.000 0.245 428 D C 0.228 176.344 176.300 -0.307 0.000 1.224 428 D CA 0.193 54.080 54.000 -0.188 0.000 0.879 428 D CB 1.167 41.901 40.800 -0.110 0.000 1.057 428 D HN 0.615 nan 8.370 nan 0.000 0.491 429 A N 4.633 127.090 122.820 -0.604 0.000 2.630 429 A HA 0.149 3.819 4.320 -1.083 0.000 0.290 429 A C 1.615 178.896 177.584 -0.504 0.000 1.267 429 A CA -0.386 51.054 52.037 -0.995 0.000 0.950 429 A CB 0.027 17.950 19.000 -1.796 0.000 1.144 429 A HN 0.553 nan 8.150 nan 0.000 0.527 430 R N 0.658 120.986 120.500 -0.287 0.000 2.285 430 R HA -0.086 3.604 4.340 -1.083 0.000 0.213 430 R C 0.727 176.976 176.300 -0.085 0.000 1.068 430 R CA 1.211 57.215 56.100 -0.160 0.000 1.004 430 R CB 0.032 30.285 30.300 -0.080 0.000 0.873 430 R HN 0.670 nan 8.270 nan 0.000 0.467 431 D N -0.608 119.772 120.400 -0.033 0.000 2.339 431 D HA -0.054 3.936 4.640 -1.083 0.000 0.217 431 D C 0.287 176.664 176.300 0.128 0.000 1.050 431 D CA -0.263 53.772 54.000 0.059 0.000 0.856 431 D CB -0.479 40.378 40.800 0.095 0.000 0.922 431 D HN -0.012 nan 8.370 nan 0.000 0.518 432 C N 1.343 120.711 119.300 0.113 0.000 2.644 432 C HA 0.436 4.246 4.460 -1.083 0.000 0.417 432 C C 1.859 177.020 174.990 0.285 0.000 1.304 432 C CA 0.801 59.973 59.018 0.257 0.000 2.035 432 C CB 0.105 28.028 27.740 0.305 0.000 2.673 432 C HN 0.557 nan 8.230 nan 0.000 0.602 433 T N 0.209 114.973 114.554 0.350 0.000 3.009 433 T HA 0.271 3.971 4.350 -1.083 0.000 0.267 433 T C 0.291 175.174 174.700 0.304 0.000 0.942 433 T CA 0.621 62.941 62.100 0.368 0.000 0.883 433 T CB -0.111 68.893 68.868 0.227 0.000 1.192 433 T HN 0.912 nan 8.240 nan 0.000 0.524 434 T N -2.009 112.715 114.554 0.283 0.000 2.865 434 T HA 0.801 4.501 4.350 -1.083 0.000 0.294 434 T C 1.377 176.184 174.700 0.178 0.000 1.119 434 T CA -0.176 62.040 62.100 0.194 0.000 1.007 434 T CB 1.343 70.330 68.868 0.198 0.000 1.225 434 T HN 0.087 nan 8.240 nan 0.000 0.515 435 A N 0.057 122.962 122.820 0.142 0.000 1.930 435 A HA -0.012 3.658 4.320 -1.083 0.000 0.217 435 A C 1.972 179.566 177.584 0.016 0.000 1.175 435 A CA 1.825 53.927 52.037 0.107 0.000 0.627 435 A CB -1.457 17.651 19.000 0.179 0.000 0.815 435 A HN 0.989 nan 8.150 nan 0.000 0.443 436 H N -0.681 118.471 119.070 0.137 0.000 2.357 436 H HA 0.007 5.340 4.556 1.295 0.000 0.301 436 H C 2.376 177.711 175.328 0.012 0.000 1.082 436 H CA 1.491 57.548 56.048 0.015 0.000 1.342 436 H CB -0.355 29.503 29.762 0.161 0.000 1.389 436 H HN 0.478 nan 8.280 nan 0.000 0.511 437 G N 0.096 109.023 108.800 0.213 0.000 2.418 437 G HA2 -0.270 3.040 3.960 -1.083 0.000 0.217 437 G HA3 -0.270 3.040 3.960 -1.083 0.000 0.217 437 G C 1.618 176.670 174.900 0.253 0.000 1.158 437 G CA 1.042 46.268 45.100 0.210 0.000 0.771 437 G HN 0.294 nan 8.290 nan 0.000 0.545 438 M N -0.578 119.116 119.600 0.158 0.000 2.117 438 M HA 0.077 3.907 4.480 -1.083 0.000 0.262 438 M C 2.295 178.614 176.300 0.032 0.000 1.065 438 M CA 1.129 56.456 55.300 0.046 0.000 1.114 438 M CB -0.354 32.077 32.600 -0.282 0.000 1.361 438 M HN 0.307 nan 8.290 nan 0.000 0.408 439 F N 1.392 121.145 119.950 -0.328 0.000 2.102 439 F HA -0.285 3.667 4.527 -0.959 0.000 0.298 439 F C 2.125 177.805 175.800 -0.201 0.000 1.105 439 F CA 1.970 59.691 58.000 -0.464 0.000 1.239 439 F CB -0.277 38.029 39.000 -1.158 0.000 0.991 439 F HN 0.168 nan 8.300 nan 0.000 0.474 440 N N -0.303 118.240 118.700 -0.261 0.000 2.069 440 N HA -0.269 3.821 4.740 -1.083 0.000 0.191 440 N C 1.834 177.180 175.510 -0.273 0.000 1.031 440 N CA 2.156 55.014 53.050 -0.320 0.000 0.852 440 N CB -0.842 37.542 38.487 -0.172 0.000 1.018 440 N HN 0.503 nan 8.380 nan 0.000 0.423 441 Y N 0.372 120.620 120.300 -0.088 0.000 2.165 441 Y HA -0.065 3.831 4.550 -1.090 0.000 0.286 441 Y C 2.221 178.076 175.900 -0.075 0.000 1.155 441 Y CA 1.106 59.179 58.100 -0.046 0.000 1.164 441 Y CB -0.064 38.495 38.460 0.165 0.000 0.978 441 Y HN 0.131 nan 8.280 nan 0.000 0.513 442 I N -1.572 119.063 120.570 0.108 0.000 2.252 442 I HA -0.343 3.177 4.170 -1.083 0.000 0.245 442 I C 2.263 178.302 176.117 -0.129 0.000 1.102 442 I CA 0.858 62.161 61.300 0.005 0.000 1.385 442 I CB -0.495 37.493 38.000 -0.020 0.000 1.064 442 I HN 0.319 nan 8.210 nan 0.000 0.414 443 C N 0.888 119.980 119.300 -0.345 0.000 2.429 443 C HA -0.138 3.672 4.460 -1.083 0.000 0.277 443 C C 2.574 177.455 174.990 -0.181 0.000 1.262 443 C CA 0.856 59.669 59.018 -0.341 0.000 1.733 443 C CB -1.424 25.969 27.740 -0.579 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.188 118.392 118.700 -0.200 0.000 2.244 444 N HA -0.125 3.965 4.740 -1.083 0.000 0.183 444 N C 1.427 176.850 175.510 -0.145 0.000 1.016 444 N CA 1.287 54.220 53.050 -0.194 0.000 0.866 444 N CB -0.734 37.572 38.487 -0.302 0.000 0.980 444 N HN 0.775 nan 8.380 nan 0.000 0.430 445 H N 0.138 119.082 119.070 -0.210 0.000 2.333 445 H HA 0.036 3.942 4.556 -1.083 0.000 0.302 445 H C 1.816 177.194 175.328 0.084 0.000 1.075 445 H CA 1.300 57.313 56.048 -0.058 0.000 1.348 445 H CB 0.113 29.887 29.762 0.020 0.000 1.393 445 H HN -0.120 nan 8.280 nan 0.000 0.509 446 V N 1.194 121.270 119.914 0.270 0.000 2.287 446 V HA -0.283 3.187 4.120 -1.083 0.000 0.248 446 V C 2.498 178.674 176.094 0.137 0.000 1.053 446 V CA 2.329 64.741 62.300 0.187 0.000 1.027 446 V CB -0.554 31.297 31.823 0.048 0.000 0.646 446 V HN 0.431 nan 8.190 nan 0.000 0.447 447 K N -1.046 119.403 120.400 0.082 0.000 2.057 447 K HA -0.225 3.445 4.320 -1.083 0.000 0.206 447 K C 2.276 178.920 176.600 0.074 0.000 1.050 447 K CA 1.790 58.110 56.287 0.054 0.000 0.935 447 K CB -0.339 32.172 32.500 0.019 0.000 0.715 447 K HN 0.510 nan 8.250 nan 0.000 0.439 448 Y N 0.830 121.145 120.300 0.025 0.000 2.097 448 Y HA -0.235 3.664 4.550 -1.085 0.000 0.282 448 Y C 1.985 177.942 175.900 0.095 0.000 1.152 448 Y CA 1.933 60.074 58.100 0.069 0.000 1.136 448 Y CB -0.471 38.068 38.460 0.132 0.000 0.975 448 Y HN 0.154 nan 8.280 nan 0.000 0.498 449 A N -1.052 121.845 122.820 0.128 0.000 1.929 449 A HA -0.113 3.557 4.320 -1.083 0.000 0.216 449 A C 2.189 179.798 177.584 0.042 0.000 1.176 449 A CA 1.974 54.059 52.037 0.081 0.000 0.628 449 A CB -1.192 17.948 19.000 0.232 0.000 0.816 449 A HN 0.512 nan 8.150 nan 0.000 0.444 450 T N -0.288 114.302 114.554 0.060 0.000 2.777 450 T HA -0.116 3.584 4.350 -1.083 0.000 0.266 450 T C 1.023 175.720 174.700 -0.006 0.000 1.040 450 T CA 0.982 63.114 62.100 0.054 0.000 1.141 450 T CB -0.557 68.347 68.868 0.059 0.000 0.868 450 T HN 0.749 nan 8.240 nan 0.000 0.444 451 N N 1.049 119.712 118.700 -0.061 0.000 2.707 451 N HA -0.282 3.808 4.740 -1.083 0.000 0.253 451 N C -0.447 175.031 175.510 -0.053 0.000 0.998 451 N CA 0.471 53.464 53.050 -0.095 0.000 0.751 451 N CB -0.651 37.740 38.487 -0.161 0.000 0.920 451 N HN 0.471 nan 8.380 nan 0.000 0.539 452 K N -2.830 117.552 120.400 -0.030 0.000 3.274 452 K HA -0.269 3.401 4.320 -1.083 0.000 0.300 452 K C 0.959 177.542 176.600 -0.029 0.000 1.230 452 K CA 0.978 57.250 56.287 -0.025 0.000 0.884 452 K CB -1.744 30.739 32.500 -0.029 0.000 1.242 452 K HN 0.847 nan 8.250 nan 0.000 0.467 453 G N 0.708 109.496 108.800 -0.020 0.000 2.316 453 G HA2 -0.270 3.040 3.960 -1.083 0.000 0.203 453 G HA3 -0.270 3.040 3.960 -1.083 0.000 0.203 453 G C -0.171 174.713 174.900 -0.027 0.000 0.999 453 G CA 0.057 45.145 45.100 -0.021 0.000 0.649 453 G HN 0.387 nan 8.290 nan 0.000 0.489 454 N N 1.721 120.393 118.700 -0.046 0.000 3.188 454 N HA 0.415 4.505 4.740 -1.083 0.000 0.279 454 N C 0.686 176.164 175.510 -0.053 0.000 1.213 454 N CA -0.483 52.523 53.050 -0.073 0.000 1.138 454 N CB -0.202 38.239 38.487 -0.078 0.000 1.417 454 N HN 0.333 nan 8.380 nan 0.000 0.526 455 L N 1.888 123.110 121.223 -0.001 0.000 2.573 455 L HA 0.003 3.693 4.340 -1.083 0.000 0.290 455 L C 0.527 177.510 176.870 0.188 0.000 1.247 455 L CA 0.691 55.605 54.840 0.124 0.000 0.876 455 L CB 0.115 42.354 42.059 0.300 0.000 1.123 455 L HN 0.381 nan 8.230 nan 0.000 0.505 456 R N 1.620 122.230 120.500 0.182 0.000 2.532 456 R HA 0.314 4.004 4.340 -1.083 0.000 0.297 456 R C -0.704 175.738 176.300 0.237 0.000 0.984 456 R CA -0.617 55.610 56.100 0.211 0.000 0.884 456 R CB 2.009 32.306 30.300 -0.004 0.000 1.182 456 R HN 0.579 nan 8.270 nan 0.000 0.442 457 S N 1.542 117.389 115.700 0.246 0.000 2.558 457 S HA 0.384 4.204 4.470 -1.083 0.000 0.288 457 S C -0.086 174.553 174.600 0.065 0.000 1.318 457 S CA -0.064 58.181 58.200 0.076 0.000 1.056 457 S CB 1.039 64.258 63.200 0.032 0.000 0.853 457 S HN 0.716 nan 8.310 nan 0.000 0.505 458 A N 2.187 124.999 122.820 -0.012 0.000 2.610 458 A HA 0.829 4.499 4.320 -1.083 0.000 0.291 458 A C -1.287 176.312 177.584 0.026 0.000 1.086 458 A CA -0.701 51.262 52.037 -0.122 0.000 0.677 458 A CB 1.172 20.024 19.000 -0.246 0.000 1.278 458 A HN 0.823 nan 8.150 nan 0.000 0.414 459 I N 0.027 120.619 120.570 0.036 0.000 2.752 459 I HA 0.675 4.195 4.170 -1.083 0.000 0.295 459 I C -1.271 174.963 176.117 0.195 0.000 1.219 459 I CA -0.062 61.384 61.300 0.243 0.000 1.030 459 I CB 2.443 40.522 38.000 0.132 0.000 1.259 459 I HN 0.589 nan 8.210 nan 0.000 0.423 460 T N 7.745 122.427 114.554 0.214 0.000 2.809 460 T HA 0.571 4.271 4.350 -1.083 0.000 0.284 460 T C -0.470 174.012 174.700 -0.364 0.000 0.992 460 T CA -0.207 61.865 62.100 -0.046 0.000 0.957 460 T CB 0.883 69.748 68.868 -0.006 0.000 0.942 460 T HN 0.306 nan 8.240 nan 0.000 0.439 461 I N 4.296 124.566 120.570 -0.500 0.000 2.328 461 I HA 0.400 3.920 4.170 -1.083 0.000 0.287 461 I C -0.334 175.402 176.117 -0.636 0.000 1.012 461 I CA -0.622 60.382 61.300 -0.494 0.000 1.195 461 I CB 0.527 38.213 38.000 -0.523 0.000 1.350 461 I HN 0.461 nan 8.210 nan 0.000 0.464 462 F N 6.726 126.572 119.950 -0.173 0.000 2.352 462 F HA 0.423 4.307 4.527 -1.072 0.000 0.304 462 F C -1.847 173.804 175.800 -0.249 0.000 1.215 462 F CA -2.270 55.542 58.000 -0.313 0.000 1.121 462 F CB -0.293 38.530 39.000 -0.294 0.000 1.329 462 F HN 0.233 nan 8.300 nan 0.000 0.528 463 P HA 0.005 nan 4.420 nan 0.000 0.265 463 P C -1.051 176.222 177.300 -0.045 0.000 1.193 463 P CA -0.169 62.789 63.100 -0.236 0.000 0.765 463 P CB 0.188 31.611 31.700 -0.461 0.000 0.823 464 Q N 2.927 122.669 119.800 -0.097 0.000 2.492 464 Q HA 0.134 3.824 4.340 -1.083 0.000 0.238 464 Q C 0.171 176.059 176.000 -0.187 0.000 1.045 464 Q CA -0.574 54.964 55.803 -0.442 0.000 0.934 464 Q CB 0.729 28.923 28.738 -0.908 0.000 1.276 464 Q HN 0.328 nan 8.270 nan 0.000 0.521 465 R N 0.352 120.737 120.500 -0.192 0.000 2.679 465 R HA 0.021 3.711 4.340 -1.083 0.000 0.268 465 R C 0.207 176.468 176.300 -0.067 0.000 1.044 465 R CA 0.953 57.018 56.100 -0.057 0.000 1.105 465 R CB 0.566 30.831 30.300 -0.059 0.000 0.989 465 R HN 0.974 nan 8.270 nan 0.000 0.447 466 T N -0.732 113.823 114.554 0.002 0.000 3.556 466 T HA 0.028 3.728 4.350 -1.083 0.000 0.204 466 T C 0.561 175.266 174.700 0.008 0.000 0.896 466 T CA 0.240 62.330 62.100 -0.017 0.000 1.380 466 T CB -0.179 68.663 68.868 -0.043 0.000 1.584 466 T HN 0.727 nan 8.240 nan 0.000 0.411 467 D N 0.628 121.062 120.400 0.057 0.000 2.559 467 D HA 0.374 4.364 4.640 -1.083 0.000 0.234 467 D C 1.440 177.802 176.300 0.104 0.000 1.226 467 D CA 0.057 54.103 54.000 0.076 0.000 0.830 467 D CB -0.379 40.475 40.800 0.091 0.000 1.028 467 D HN 0.841 nan 8.370 nan 0.000 0.492 468 G N 0.982 109.836 108.800 0.091 0.000 2.216 468 G HA2 -0.436 2.874 3.960 -1.083 0.000 0.269 468 G HA3 -0.436 2.874 3.960 -1.083 0.000 0.269 468 G C 1.096 176.042 174.900 0.077 0.000 0.981 468 G CA 0.833 45.975 45.100 0.070 0.000 0.658 468 G HN 0.481 nan 8.290 nan 0.000 0.539 469 K N -0.444 120.039 120.400 0.138 0.000 2.374 469 K HA 0.169 3.839 4.320 -1.083 0.000 0.196 469 K C 0.231 176.683 176.600 -0.247 0.000 1.023 469 K CA 0.353 56.628 56.287 -0.019 0.000 1.103 469 K CB 0.323 32.794 32.500 -0.047 0.000 0.848 469 K HN 0.588 nan 8.250 nan 0.000 0.528 470 H N 0.036 119.115 119.070 0.015 0.000 2.624 470 H HA 0.218 4.123 4.556 -1.085 0.000 0.233 470 H C -1.338 174.003 175.328 0.021 0.000 1.376 470 H CA -0.946 55.099 56.048 -0.004 0.000 1.137 470 H CB 0.088 29.866 29.762 0.027 0.000 1.867 470 H HN -0.048 nan 8.280 nan 0.000 0.547 471 D N 0.368 120.822 120.400 0.090 0.000 2.302 471 D HA 0.165 4.155 4.640 -1.083 0.000 0.248 471 D C -0.088 176.259 176.300 0.077 0.000 1.094 471 D CA -0.057 54.022 54.000 0.132 0.000 0.897 471 D CB 0.749 41.597 40.800 0.080 0.000 1.200 471 D HN 0.100 nan 8.370 nan 0.000 0.429 472 F N 1.961 121.938 119.950 0.046 0.000 2.385 472 F HA 0.484 4.357 4.527 -1.090 0.000 0.336 472 F C 0.865 176.681 175.800 0.026 0.000 1.100 472 F CA -0.245 57.765 58.000 0.016 0.000 1.116 472 F CB 0.858 39.874 39.000 0.027 0.000 1.166 472 F HN -0.116 nan 8.300 nan 0.000 0.511 473 R N 1.447 122.038 120.500 0.152 0.000 2.643 473 R HA 0.499 4.189 4.340 -1.083 0.000 0.269 473 R C -1.884 174.531 176.300 0.191 0.000 1.037 473 R CA -0.900 55.296 56.100 0.161 0.000 0.894 473 R CB 1.951 32.343 30.300 0.155 0.000 1.238 473 R HN 0.367 nan 8.270 nan 0.000 0.459 474 V N 2.637 122.653 119.914 0.169 0.000 2.347 474 V HA 0.193 3.663 4.120 -1.083 0.000 0.280 474 V C 0.272 176.532 176.094 0.276 0.000 1.021 474 V CA -0.461 61.941 62.300 0.169 0.000 0.847 474 V CB 1.322 33.183 31.823 0.063 0.000 0.990 474 V HN 0.735 nan 8.190 nan 0.000 0.444 475 W N 2.351 123.682 121.300 0.051 0.000 2.519 475 W HA 0.038 4.064 4.660 -1.056 0.000 0.266 475 W C 1.056 177.555 176.519 -0.032 0.000 1.253 475 W CA -0.357 57.090 57.345 0.171 0.000 1.274 475 W CB -0.670 29.058 29.460 0.447 0.000 1.114 475 W HN 0.530 nan 8.180 nan 0.000 0.596 476 N N -0.168 118.517 118.700 -0.025 0.000 2.415 476 N HA 0.007 4.097 4.740 -1.083 0.000 0.248 476 N C 1.370 176.675 175.510 -0.341 0.000 1.271 476 N CA 0.941 53.651 53.050 -0.566 0.000 0.913 476 N CB 0.556 38.865 38.487 -0.296 0.000 1.129 476 N HN -0.115 nan 8.380 nan 0.000 0.444 477 S N -0.329 115.150 115.700 -0.369 0.000 2.458 477 S HA 0.056 3.876 4.470 -1.083 0.000 0.223 477 S C 0.312 174.801 174.600 -0.186 0.000 1.019 477 S CA 0.409 58.490 58.200 -0.198 0.000 0.937 477 S CB 0.150 63.279 63.200 -0.119 0.000 0.788 477 S HN 0.624 nan 8.310 nan 0.000 0.511 478 Q N -0.567 119.105 119.800 -0.213 0.000 2.421 478 Q HA 0.515 4.205 4.340 -1.083 0.000 0.280 478 Q C 0.165 176.015 176.000 -0.250 0.000 1.085 478 Q CA -0.514 55.157 55.803 -0.220 0.000 0.807 478 Q CB 2.099 30.745 28.738 -0.154 0.000 1.405 478 Q HN 0.121 nan 8.270 nan 0.000 0.419 479 L N 0.810 121.882 121.223 -0.251 0.000 2.079 479 L HA -0.049 3.641 4.340 -1.083 0.000 0.210 479 L C 0.521 177.233 176.870 -0.263 0.000 1.081 479 L CA 1.401 56.110 54.840 -0.218 0.000 0.752 479 L CB -0.059 41.872 42.059 -0.213 0.000 0.896 479 L HN 0.488 nan 8.230 nan 0.000 0.433 480 I N -0.317 120.007 120.570 -0.410 0.000 2.410 480 I HA 0.346 3.866 4.170 -1.083 0.000 0.286 480 I C -0.256 175.216 176.117 -1.074 0.000 1.009 480 I CA -0.337 60.566 61.300 -0.663 0.000 1.111 480 I CB 1.507 39.068 38.000 -0.733 0.000 1.262 480 I HN 0.082 nan 8.210 nan 0.000 0.443 481 R N 4.071 124.097 120.500 -0.791 0.000 2.795 481 R HA 0.542 4.232 4.340 -1.083 0.000 0.268 481 R C -1.663 174.348 176.300 -0.482 0.000 1.041 481 R CA -1.033 54.683 56.100 -0.639 0.000 0.927 481 R CB 2.316 32.484 30.300 -0.218 0.000 1.235 481 R HN 0.358 nan 8.270 nan 0.000 0.463 482 Y N 0.005 120.329 120.300 0.040 0.000 2.387 482 Y HA 0.522 4.423 4.550 -1.083 0.000 0.330 482 Y C 0.663 176.622 175.900 0.098 0.000 1.133 482 Y CA -0.930 57.246 58.100 0.128 0.000 1.152 482 Y CB 1.774 40.392 38.460 0.263 0.000 1.215 482 Y HN 0.633 nan 8.280 nan 0.000 0.466 483 A N 1.310 124.287 122.820 0.262 0.000 2.366 483 A HA 0.598 4.268 4.320 -1.083 0.000 0.249 483 A C 0.319 177.770 177.584 -0.222 0.000 1.084 483 A CA 0.276 52.300 52.037 -0.021 0.000 0.794 483 A CB -0.186 18.824 19.000 0.017 0.000 1.034 483 A HN 0.894 nan 8.150 nan 0.000 0.491 484 G N 0.116 108.634 108.800 -0.469 0.000 2.723 484 G HA2 0.581 3.891 3.960 -1.083 0.000 0.295 484 G HA3 0.581 3.891 3.960 -1.083 0.000 0.295 484 G C -1.327 173.314 174.900 -0.431 0.000 1.464 484 G CA -0.291 44.601 45.100 -0.348 0.000 1.012 484 G HN 0.544 nan 8.290 nan 0.000 0.522 485 Y N 0.540 120.859 120.300 0.032 0.000 2.462 485 Y HA 0.534 4.433 4.550 -1.085 0.000 0.346 485 Y C 0.395 176.293 175.900 -0.003 0.000 0.976 485 Y CA -1.335 56.777 58.100 0.020 0.000 1.044 485 Y CB 2.092 40.564 38.460 0.020 0.000 1.230 485 Y HN 0.308 nan 8.280 nan 0.000 0.455 486 K N 2.945 123.435 120.400 0.150 0.000 2.297 486 K HA 0.291 3.961 4.320 -1.083 0.000 0.286 486 K C -0.532 176.105 176.600 0.063 0.000 1.053 486 K CA -0.462 55.871 56.287 0.076 0.000 0.940 486 K CB 0.759 33.287 32.500 0.047 0.000 1.019 486 K HN 0.645 nan 8.250 nan 0.000 0.475 487 Q N 2.457 122.280 119.800 0.039 0.000 2.204 487 Q HA 0.161 3.851 4.340 -1.083 0.000 0.254 487 Q C -1.730 174.273 176.000 0.005 0.000 0.981 487 Q CA -2.145 53.667 55.803 0.016 0.000 0.897 487 Q CB 0.923 29.666 28.738 0.008 0.000 1.273 487 Q HN 0.280 nan 8.270 nan 0.000 0.464 488 P HA -0.238 nan 4.420 nan 0.000 0.216 488 P C 0.795 178.093 177.300 -0.004 0.000 1.153 488 P CA 1.319 64.415 63.100 -0.006 0.000 0.858 488 P CB 0.140 31.832 31.700 -0.013 0.000 0.789 489 D N -1.052 119.346 120.400 -0.004 0.000 2.280 489 D HA -0.184 3.806 4.640 -1.083 0.000 0.206 489 D C 1.546 177.846 176.300 0.001 0.000 0.988 489 D CA 1.853 55.852 54.000 -0.002 0.000 0.886 489 D CB -0.564 40.235 40.800 -0.003 0.000 0.914 489 D HN 0.255 nan 8.370 nan 0.000 0.473 490 G N -0.311 108.491 108.800 0.003 0.000 2.213 490 G HA2 -0.298 3.012 3.960 -1.083 0.000 0.236 490 G HA3 -0.298 3.012 3.960 -1.083 0.000 0.236 490 G C 0.550 175.455 174.900 0.008 0.000 0.991 490 G CA 0.853 45.956 45.100 0.006 0.000 0.629 490 G HN 0.695 nan 8.290 nan 0.000 0.517 491 S N -0.507 115.197 115.700 0.006 0.000 2.640 491 S HA 0.696 4.516 4.470 -1.083 0.000 0.262 491 S C 0.088 174.693 174.600 0.008 0.000 1.232 491 S CA 0.713 58.916 58.200 0.005 0.000 0.988 491 S CB 1.605 64.806 63.200 0.002 0.000 1.034 491 S HN 0.676 nan 8.310 nan 0.000 0.569 492 T N 1.024 115.578 114.554 -0.000 0.000 2.848 492 T HA 0.475 4.175 4.350 -1.083 0.000 0.285 492 T C -0.913 173.783 174.700 -0.007 0.000 0.995 492 T CA -0.587 61.514 62.100 0.002 0.000 0.970 492 T CB 0.989 69.845 68.868 -0.021 0.000 0.976 492 T HN 0.589 nan 8.240 nan 0.000 0.441 493 L N 3.470 124.724 121.223 0.051 0.000 2.282 493 L HA 0.625 4.315 4.340 -1.083 0.000 0.288 493 L C 0.883 177.792 176.870 0.065 0.000 1.033 493 L CA 0.516 55.398 54.840 0.071 0.000 0.807 493 L CB 0.317 42.462 42.059 0.144 0.000 1.209 493 L HN 0.993 nan 8.230 nan 0.000 0.423 494 G N 4.353 113.103 108.800 -0.084 0.000 2.498 494 G HA2 -0.261 3.049 3.960 -1.083 0.000 0.245 494 G HA3 -0.261 3.049 3.960 -1.083 0.000 0.245 494 G C -0.484 174.122 174.900 -0.490 0.000 1.204 494 G CA -0.091 44.900 45.100 -0.182 0.000 0.933 494 G HN 0.674 nan 8.290 nan 0.000 0.574 495 D N 1.904 122.157 120.400 -0.245 0.000 2.380 495 D HA 0.490 4.480 4.640 -1.083 0.000 0.230 495 D C -0.921 175.330 176.300 -0.082 0.000 1.154 495 D CA -1.693 52.196 54.000 -0.185 0.000 0.859 495 D CB 1.270 42.248 40.800 0.296 0.000 1.045 495 D HN -0.014 nan 8.370 nan 0.000 0.495 496 P HA -0.139 nan 4.420 nan 0.000 0.217 496 P C 0.992 178.305 177.300 0.021 0.000 1.148 496 P CA 1.061 64.137 63.100 -0.039 0.000 0.828 496 P CB 0.256 31.933 31.700 -0.038 0.000 0.783 497 A N -0.551 122.308 122.820 0.065 0.000 2.070 497 A HA -0.157 3.513 4.320 -1.083 0.000 0.220 497 A C 1.698 179.343 177.584 0.101 0.000 1.159 497 A CA 1.519 53.615 52.037 0.099 0.000 0.656 497 A CB -0.929 18.159 19.000 0.147 0.000 0.800 497 A HN 0.176 nan 8.150 nan 0.000 0.453 498 N N -0.537 118.218 118.700 0.091 0.000 2.214 498 N HA 0.130 4.221 4.740 -1.083 0.000 0.214 498 N C 1.197 176.732 175.510 0.041 0.000 1.132 498 N CA 0.302 53.411 53.050 0.098 0.000 0.856 498 N CB 0.530 39.090 38.487 0.122 0.000 1.020 498 N HN 0.202 nan 8.380 nan 0.000 0.509 499 V N 1.347 121.262 119.914 0.002 0.000 2.252 499 V HA -0.315 3.155 4.120 -1.083 0.000 0.249 499 V C 2.636 178.704 176.094 -0.043 0.000 1.056 499 V CA 1.968 64.247 62.300 -0.035 0.000 1.022 499 V CB -0.491 31.325 31.823 -0.012 0.000 0.641 499 V HN 0.377 nan 8.190 nan 0.000 0.445 500 Q N -1.106 118.672 119.800 -0.036 0.000 2.096 500 Q HA -0.256 3.434 4.340 -1.083 0.000 0.204 500 Q C 2.149 178.023 176.000 -0.210 0.000 0.982 500 Q CA 2.306 58.038 55.803 -0.118 0.000 0.850 500 Q CB -0.227 28.439 28.738 -0.119 0.000 0.901 500 Q HN 0.620 nan 8.270 nan 0.000 0.422 501 F N 0.804 120.571 119.950 -0.305 0.000 2.146 501 F HA -0.133 3.740 4.527 -1.090 0.000 0.298 501 F C 2.134 177.826 175.800 -0.181 0.000 1.096 501 F CA 1.835 59.643 58.000 -0.320 0.000 1.275 501 F CB -0.577 38.322 39.000 -0.168 0.000 1.008 501 F HN -0.002 nan 8.300 nan 0.000 0.480 502 T N 0.339 114.820 114.554 -0.122 0.000 2.897 502 T HA -0.168 3.532 4.350 -1.083 0.000 0.271 502 T C 1.644 176.287 174.700 -0.095 0.000 1.084 502 T CA 1.528 63.535 62.100 -0.155 0.000 1.123 502 T CB -0.196 68.548 68.868 -0.207 0.000 0.865 502 T HN 0.251 nan 8.240 nan 0.000 0.496 503 E N 0.891 121.016 120.200 -0.126 0.000 2.086 503 E HA 0.142 3.842 4.350 -1.083 0.000 0.190 503 E C 2.192 178.721 176.600 -0.119 0.000 0.975 503 E CA 0.484 56.839 56.400 -0.074 0.000 0.813 503 E CB -0.339 29.316 29.700 -0.074 0.000 0.768 503 E HN 0.508 nan 8.360 nan 0.000 0.457 504 I N 0.470 120.902 120.570 -0.230 0.000 2.756 504 I HA -0.216 3.304 4.170 -1.083 0.000 0.262 504 I C 1.950 177.944 176.117 -0.204 0.000 1.225 504 I CA 0.346 61.535 61.300 -0.185 0.000 1.472 504 I CB -0.201 37.691 38.000 -0.179 0.000 1.094 504 I HN 0.083 nan 8.210 nan 0.000 0.454 505 C N 0.546 119.659 119.300 -0.311 0.000 2.475 505 C HA 0.007 3.817 4.460 -1.083 0.000 0.279 505 C C 2.678 177.697 174.990 0.048 0.000 1.322 505 C CA 0.281 59.160 59.018 -0.231 0.000 1.734 505 C CB -0.474 27.035 27.740 -0.385 0.000 2.005 505 C HN 0.422 nan 8.230 nan 0.000 0.495 506 I N 0.612 121.241 120.570 0.098 0.000 2.233 506 I HA -0.214 3.306 4.170 -1.083 0.000 0.243 506 I C 2.691 178.819 176.117 0.018 0.000 1.093 506 I CA 1.347 62.710 61.300 0.106 0.000 1.380 506 I CB -0.749 37.312 38.000 0.101 0.000 1.067 506 I HN 0.398 nan 8.210 nan 0.000 0.413 507 Q N 0.668 120.456 119.800 -0.020 0.000 2.515 507 Q HA -0.264 3.426 4.340 -1.083 0.000 0.215 507 Q C 1.813 177.779 176.000 -0.056 0.000 0.983 507 Q CA 1.341 57.114 55.803 -0.051 0.000 0.905 507 Q CB 0.171 28.867 28.738 -0.071 0.000 0.961 507 Q HN 0.397 nan 8.270 nan 0.000 0.503 508 Q N -1.946 117.835 119.800 -0.031 0.000 2.353 508 Q HA 0.197 3.887 4.340 -1.083 0.000 0.240 508 Q C 0.732 176.718 176.000 -0.023 0.000 0.868 508 Q CA 1.066 56.853 55.803 -0.026 0.000 0.944 508 Q CB 1.242 29.962 28.738 -0.031 0.000 1.104 508 Q HN 0.417 nan 8.270 nan 0.000 0.531 509 G N -1.347 107.456 108.800 0.006 0.000 3.110 509 G HA2 -0.191 3.119 3.960 -1.083 0.000 0.205 509 G HA3 -0.191 3.119 3.960 -1.083 0.000 0.205 509 G C -0.562 174.379 174.900 0.069 0.000 1.019 509 G CA -0.376 44.730 45.100 0.011 0.000 0.826 509 G HN 0.179 nan 8.290 nan 0.000 0.481 510 W N 3.493 124.735 121.300 -0.097 0.000 2.364 510 W HA 0.460 4.466 4.660 -1.090 0.000 0.343 510 W C 0.314 176.809 176.519 -0.039 0.000 1.237 510 W CA 0.466 57.766 57.345 -0.074 0.000 1.319 510 W CB 0.504 29.917 29.460 -0.078 0.000 1.179 510 W HN 0.039 nan 8.180 nan 0.000 0.578 511 K N 5.919 125.947 120.400 -0.620 0.000 2.357 511 K HA 0.518 4.188 4.320 -1.083 0.000 0.251 511 K C -0.070 175.880 176.600 -1.083 0.000 1.069 511 K CA -0.595 55.326 56.287 -0.610 0.000 0.994 511 K CB 0.480 32.773 32.500 -0.345 0.000 1.411 511 K HN 0.454 nan 8.250 nan 0.000 0.450 512 A N 3.350 125.504 122.820 -1.111 0.000 2.488 512 A HA 0.199 3.869 4.320 -1.083 0.000 0.249 512 A C -1.607 175.655 177.584 -0.538 0.000 1.083 512 A CA -0.975 50.394 52.037 -1.114 0.000 0.768 512 A CB 0.071 18.850 19.000 -0.368 0.000 1.017 512 A HN 0.455 nan 8.150 nan 0.000 0.496 513 P HA -0.006 nan 4.420 nan 0.000 0.237 513 P C -0.005 177.169 177.300 -0.211 0.000 1.178 513 P CA 0.023 63.012 63.100 -0.186 0.000 0.766 513 P CB 0.167 31.845 31.700 -0.037 0.000 0.876 514 R N -1.087 119.190 120.500 -0.372 0.000 3.267 514 R HA -0.113 3.577 4.340 -1.083 0.000 0.254 514 R C 0.555 176.722 176.300 -0.221 0.000 0.993 514 R CA 0.934 56.622 56.100 -0.688 0.000 0.670 514 R CB -2.589 27.373 30.300 -0.563 0.000 1.125 514 R HN 0.350 nan 8.270 nan 0.000 0.434 515 G N -0.864 107.970 108.800 0.057 0.000 2.601 515 G HA2 0.469 3.779 3.960 -1.083 0.000 0.317 515 G HA3 0.469 3.779 3.960 -1.083 0.000 0.317 515 G C 0.611 175.618 174.900 0.177 0.000 1.246 515 G CA -0.501 44.669 45.100 0.118 0.000 1.012 515 G HN 0.201 nan 8.290 nan 0.000 0.494 516 R N -1.286 119.269 120.500 0.092 0.000 2.161 516 R HA 0.150 3.840 4.340 -1.083 0.000 0.213 516 R C -0.093 175.989 176.300 -0.363 0.000 1.055 516 R CA 0.707 56.754 56.100 -0.089 0.000 0.996 516 R CB -0.054 30.176 30.300 -0.116 0.000 0.901 516 R HN 0.371 nan 8.270 nan 0.000 0.456 517 F N 1.266 121.230 119.950 0.024 0.000 2.564 517 F HA 0.265 4.141 4.527 -1.085 0.000 0.329 517 F C -1.121 174.701 175.800 0.037 0.000 1.458 517 F CA -1.068 56.721 58.000 -0.351 0.000 1.117 517 F CB 1.005 39.577 39.000 -0.713 0.000 1.383 517 F HN -0.230 nan 8.300 nan 0.000 0.571 518 D N 1.808 122.467 120.400 0.432 0.000 2.347 518 D HA 0.167 4.157 4.640 -1.083 0.000 0.235 518 D C 0.230 176.866 176.300 0.560 0.000 1.149 518 D CA -0.011 54.296 54.000 0.511 0.000 0.850 518 D CB 2.024 43.157 40.800 0.555 0.000 1.061 518 D HN -0.025 nan 8.370 nan 0.000 0.487 519 V N 3.877 124.075 119.914 0.473 0.000 2.506 519 V HA -0.098 3.372 4.120 -1.083 0.000 0.296 519 V C 1.173 177.339 176.094 0.119 0.000 1.004 519 V CA 0.093 62.520 62.300 0.211 0.000 1.150 519 V CB -0.287 31.617 31.823 0.135 0.000 0.911 519 V HN 0.357 nan 8.190 nan 0.000 0.476 520 L N 8.423 129.609 121.223 -0.063 0.000 2.476 520 L HA 0.304 3.994 4.340 -1.083 0.000 0.264 520 L C -1.722 174.950 176.870 -0.331 0.000 1.224 520 L CA -1.222 53.423 54.840 -0.324 0.000 0.821 520 L CB 0.549 42.506 42.059 -0.170 0.000 1.101 520 L HN 0.477 nan 8.230 nan 0.000 0.488 521 P HA 0.275 nan 4.420 nan 0.000 0.287 521 P C -1.088 176.131 177.300 -0.135 0.000 1.270 521 P CA -0.625 62.256 63.100 -0.365 0.000 0.844 521 P CB 1.253 32.559 31.700 -0.657 0.000 1.068 522 L N 2.177 123.411 121.223 0.020 0.000 2.397 522 L HA 0.294 3.984 4.340 -1.083 0.000 0.271 522 L C 0.774 177.713 176.870 0.116 0.000 1.148 522 L CA -0.355 54.558 54.840 0.122 0.000 0.825 522 L CB 0.158 42.335 42.059 0.196 0.000 1.117 522 L HN 0.266 nan 8.230 nan 0.000 0.456 523 L N 5.027 126.346 121.223 0.161 0.000 2.384 523 L HA 0.441 4.131 4.340 -1.083 0.000 0.261 523 L C -0.816 176.039 176.870 -0.025 0.000 1.024 523 L CA -0.295 54.559 54.840 0.023 0.000 0.899 523 L CB 0.788 42.919 42.059 0.121 0.000 1.243 523 L HN 0.495 nan 8.230 nan 0.000 0.449 524 L N 3.612 124.822 121.223 -0.022 0.000 2.295 524 L HA 0.482 4.172 4.340 -1.083 0.000 0.285 524 L C -0.165 176.596 176.870 -0.182 0.000 1.035 524 L CA -0.329 54.485 54.840 -0.042 0.000 0.806 524 L CB 1.685 43.772 42.059 0.046 0.000 1.214 524 L HN 0.538 nan 8.230 nan 0.000 0.426 525 Q N 2.790 122.480 119.800 -0.183 0.000 2.331 525 Q HA 0.727 4.417 4.340 -1.083 0.000 0.267 525 Q C -1.482 174.348 176.000 -0.284 0.000 1.006 525 Q CA -0.624 55.026 55.803 -0.254 0.000 0.818 525 Q CB 2.161 30.797 28.738 -0.169 0.000 1.276 525 Q HN 0.779 nan 8.270 nan 0.000 0.450 526 A N 4.074 126.652 122.820 -0.405 0.000 2.355 526 A HA 0.459 4.129 4.320 -1.083 0.000 0.317 526 A C -0.024 177.060 177.584 -0.834 0.000 1.094 526 A CA -0.512 51.029 52.037 -0.827 0.000 0.764 526 A CB 1.003 19.762 19.000 -0.402 0.000 1.230 526 A HN 1.000 nan 8.150 nan 0.000 0.448 527 N N 0.466 118.348 118.700 -1.364 0.000 2.693 527 N HA -0.236 3.854 4.740 -1.083 0.000 0.249 527 N C 1.051 176.413 175.510 -0.246 0.000 1.119 527 N CA 2.587 55.327 53.050 -0.518 0.000 0.717 527 N CB -0.872 37.496 38.487 -0.197 0.000 1.071 527 N HN 2.187 nan 8.380 nan 0.000 0.555 528 G N -1.891 106.742 108.800 -0.279 0.000 2.195 528 G HA2 -0.318 2.992 3.960 -1.083 0.000 0.246 528 G HA3 -0.318 2.992 3.960 -1.083 0.000 0.246 528 G C 0.296 175.124 174.900 -0.120 0.000 0.984 528 G CA 0.349 45.345 45.100 -0.173 0.000 0.633 528 G HN 0.506 nan 8.290 nan 0.000 0.525 529 N N 1.320 119.914 118.700 -0.177 0.000 2.317 529 N HA 0.302 4.392 4.740 -1.083 0.000 0.245 529 N C -0.232 175.148 175.510 -0.218 0.000 1.294 529 N CA -0.005 52.970 53.050 -0.125 0.000 0.924 529 N CB 0.212 38.626 38.487 -0.122 0.000 1.186 529 N HN 0.203 nan 8.380 nan 0.000 0.495 530 D N 1.144 121.455 120.400 -0.148 0.000 2.414 530 D HA 0.156 4.146 4.640 -1.083 0.000 0.242 530 D C -1.847 174.199 176.300 -0.424 0.000 1.129 530 D CA -0.682 53.144 54.000 -0.291 0.000 0.885 530 D CB 0.099 40.878 40.800 -0.035 0.000 1.198 530 D HN 0.271 nan 8.370 nan 0.000 0.437 531 P HA 0.097 nan 4.420 nan 0.000 0.272 531 P C -0.680 176.360 177.300 -0.432 0.000 1.223 531 P CA -0.161 62.525 63.100 -0.690 0.000 0.784 531 P CB 1.076 31.966 31.700 -1.350 0.000 0.923 532 E N 1.036 121.039 120.200 -0.328 0.000 2.256 532 E HA 0.454 4.154 4.350 -1.083 0.000 0.267 532 E C -0.415 175.886 176.600 -0.499 0.000 0.892 532 E CA -0.986 55.179 56.400 -0.391 0.000 0.775 532 E CB 1.695 31.149 29.700 -0.409 0.000 1.207 532 E HN 0.365 nan 8.360 nan 0.000 0.420 533 L N 2.174 123.034 121.223 -0.606 0.000 2.399 533 L HA 0.521 4.211 4.340 -1.083 0.000 0.266 533 L C -0.760 175.552 176.870 -0.930 0.000 1.114 533 L CA -0.225 54.305 54.840 -0.516 0.000 0.804 533 L CB 0.329 42.204 42.059 -0.306 0.000 1.146 533 L HN 0.501 nan 8.230 nan 0.000 0.451 534 F N 0.026 119.815 119.950 -0.269 0.000 2.635 534 F HA 0.240 3.259 4.527 -2.514 0.000 0.314 534 F C -0.402 175.253 175.800 -0.240 0.000 1.119 534 F CA -0.785 56.959 58.000 -0.427 0.000 1.000 534 F CB 1.755 40.273 39.000 -0.805 0.000 1.278 534 F HN 0.253 nan 8.300 nan 0.000 0.446 535 Q N 3.154 122.957 119.800 0.005 0.000 2.303 535 Q HA 0.560 4.250 4.340 -1.083 0.000 0.257 535 Q C -0.759 175.375 176.000 0.224 0.000 0.941 535 Q CA -0.241 55.629 55.803 0.112 0.000 0.931 535 Q CB 1.009 29.830 28.738 0.138 0.000 1.215 535 Q HN 0.578 nan 8.270 nan 0.000 0.437 536 I N 6.860 127.583 120.570 0.255 0.000 2.598 536 I HA 0.097 3.617 4.170 -1.083 0.000 0.284 536 I C -1.802 174.435 176.117 0.201 0.000 1.140 536 I CA -1.729 59.740 61.300 0.282 0.000 1.420 536 I CB 0.490 38.577 38.000 0.145 0.000 1.387 536 I HN 0.533 nan 8.210 nan 0.000 0.553 537 P HA -0.031 nan 4.420 nan 0.000 0.256 537 P C -1.978 175.383 177.300 0.103 0.000 1.173 537 P CA -0.630 62.556 63.100 0.143 0.000 0.768 537 P CB 0.033 31.802 31.700 0.116 0.000 0.758 538 P HA -0.247 nan 4.420 nan 0.000 0.217 538 P C 1.399 178.739 177.300 0.068 0.000 1.148 538 P CA 1.394 64.547 63.100 0.088 0.000 0.834 538 P CB -0.208 31.547 31.700 0.091 0.000 0.783 539 E N -0.157 120.079 120.200 0.061 0.000 2.338 539 E HA -0.133 3.567 4.350 -1.083 0.000 0.197 539 E C 1.562 178.185 176.600 0.038 0.000 1.007 539 E CA 1.020 57.447 56.400 0.045 0.000 0.849 539 E CB -1.012 28.712 29.700 0.040 0.000 0.774 539 E HN 0.342 nan 8.360 nan 0.000 0.506 540 L N 0.795 122.044 121.223 0.043 0.000 2.554 540 L HA 0.149 3.839 4.340 -1.083 0.000 0.225 540 L C 0.549 177.441 176.870 0.036 0.000 1.104 540 L CA -0.091 54.768 54.840 0.033 0.000 0.866 540 L CB 0.690 42.762 42.059 0.022 0.000 1.047 540 L HN -0.129 nan 8.230 nan 0.000 0.468 541 V N 2.460 122.400 119.914 0.043 0.000 2.304 541 V HA 0.132 3.602 4.120 -1.083 0.000 0.262 541 V C 0.047 176.174 176.094 0.056 0.000 1.061 541 V CA -0.518 61.808 62.300 0.043 0.000 0.872 541 V CB 1.097 32.943 31.823 0.039 0.000 1.077 541 V HN 0.064 nan 8.190 nan 0.000 0.480 542 L N 5.679 126.937 121.223 0.058 0.000 2.418 542 L HA 0.409 4.099 4.340 -1.083 0.000 0.274 542 L C 0.144 177.046 176.870 0.054 0.000 1.135 542 L CA 0.733 55.597 54.840 0.040 0.000 0.870 542 L CB 0.215 42.290 42.059 0.028 0.000 1.154 542 L HN 0.640 nan 8.230 nan 0.000 0.462 543 E N 3.530 123.743 120.200 0.022 0.000 2.256 543 E HA 0.577 4.277 4.350 -1.083 0.000 0.267 543 E C -1.415 175.136 176.600 -0.081 0.000 0.892 543 E CA -0.996 55.420 56.400 0.027 0.000 0.775 543 E CB 2.507 32.260 29.700 0.088 0.000 1.207 543 E HN 0.407 nan 8.360 nan 0.000 0.420 544 V N 3.766 123.602 119.914 -0.129 0.000 2.378 544 V HA 0.319 3.789 4.120 -1.083 0.000 0.288 544 V C -2.256 173.804 176.094 -0.057 0.000 1.016 544 V CA -1.892 60.278 62.300 -0.217 0.000 0.840 544 V CB 1.435 32.880 31.823 -0.631 0.000 0.994 544 V HN 0.553 nan 8.190 nan 0.000 0.431 545 P HA 0.283 nan 4.420 nan 0.000 0.276 545 P C -0.874 176.464 177.300 0.063 0.000 1.235 545 P CA -0.194 62.904 63.100 -0.005 0.000 0.772 545 P CB 1.159 32.856 31.700 -0.006 0.000 0.871 546 I N 4.909 125.551 120.570 0.120 0.000 2.325 546 I HA 0.315 3.835 4.170 -1.083 0.000 0.291 546 I C 1.179 177.494 176.117 0.330 0.000 1.019 546 I CA -0.316 61.129 61.300 0.242 0.000 1.302 546 I CB 0.213 38.423 38.000 0.349 0.000 1.401 546 I HN 0.437 nan 8.210 nan 0.000 0.485 547 R N 5.188 125.862 120.500 0.291 0.000 2.837 547 R HA 0.502 4.192 4.340 -1.083 0.000 0.271 547 R C -0.995 175.333 176.300 0.046 0.000 0.993 547 R CA -0.701 55.577 56.100 0.297 0.000 0.931 547 R CB 1.942 32.376 30.300 0.222 0.000 1.206 547 R HN 0.542 nan 8.270 nan 0.000 0.474 548 H N 2.201 121.076 119.070 -0.325 0.000 2.472 548 H HA 0.322 4.228 4.556 -1.083 0.000 0.335 548 H C -1.762 173.185 175.328 -0.636 0.000 1.136 548 H CA -1.983 53.641 56.048 -0.706 0.000 1.264 548 H CB 2.233 31.351 29.762 -1.073 0.000 1.486 548 H HN 0.374 nan 8.280 nan 0.000 0.517 549 P HA 0.153 nan 4.420 nan 0.000 0.255 549 P C -0.063 177.035 177.300 -0.338 0.000 1.427 549 P CA 0.447 62.958 63.100 -0.982 0.000 0.863 549 P CB 0.433 31.245 31.700 -1.479 0.000 1.444 550 K N -1.581 118.788 120.400 -0.051 0.000 2.824 550 K HA 0.186 3.857 4.320 -1.083 0.000 0.178 550 K C 0.257 176.970 176.600 0.188 0.000 1.749 550 K CA -0.014 56.292 56.287 0.031 0.000 1.342 550 K CB 0.377 32.885 32.500 0.014 0.000 1.902 550 K HN 0.018 nan 8.250 nan 0.000 0.618 551 F N 3.538 123.281 119.950 -0.345 0.000 2.406 551 F HA 0.153 4.030 4.527 -1.083 0.000 0.358 551 F C 0.449 175.965 175.800 -0.475 0.000 1.161 551 F CA -0.733 56.928 58.000 -0.565 0.000 1.185 551 F CB 0.605 38.905 39.000 -1.166 0.000 1.421 551 F HN -0.033 nan 8.300 nan 0.000 0.576 552 D N 2.599 122.999 120.400 0.001 0.000 2.378 552 D HA -0.154 3.836 4.640 -1.083 0.000 0.222 552 D C 1.851 178.214 176.300 0.105 0.000 0.980 552 D CA 0.739 54.772 54.000 0.054 0.000 0.907 552 D CB 0.031 40.890 40.800 0.097 0.000 0.899 552 D HN 0.703 nan 8.370 nan 0.000 0.527 553 W N -0.455 120.956 121.300 0.184 0.000 2.658 553 W HA 0.030 4.040 4.660 -1.083 0.000 0.263 553 W C 1.547 178.167 176.519 0.168 0.000 1.274 553 W CA -0.498 56.923 57.345 0.127 0.000 1.343 553 W CB -1.223 28.273 29.460 0.060 0.000 1.106 553 W HN -0.211 nan 8.180 nan 0.000 0.615 554 F N 3.979 123.603 119.950 -0.543 0.000 2.045 554 F HA -0.370 3.506 4.527 -1.084 0.000 0.297 554 F C 2.752 178.538 175.800 -0.023 0.000 1.114 554 F CA 3.687 61.417 58.000 -0.449 0.000 1.207 554 F CB -0.490 38.229 39.000 -0.469 0.000 0.964 554 F HN -0.093 nan 8.300 nan 0.000 0.486 555 K N -0.501 119.974 120.400 0.124 0.000 2.173 555 K HA -0.243 3.427 4.320 -1.083 0.000 0.207 555 K C 1.490 178.119 176.600 0.049 0.000 1.046 555 K CA 2.011 58.351 56.287 0.089 0.000 0.929 555 K CB -0.852 31.713 32.500 0.108 0.000 0.720 555 K HN 0.306 nan 8.250 nan 0.000 0.453 556 D N 1.227 121.682 120.400 0.092 0.000 2.310 556 D HA -0.076 3.914 4.640 -1.083 0.000 0.212 556 D C 1.860 178.193 176.300 0.056 0.000 0.965 556 D CA 0.766 54.822 54.000 0.092 0.000 0.879 556 D CB -0.029 40.854 40.800 0.138 0.000 0.921 556 D HN 0.304 nan 8.370 nan 0.000 0.510 557 L N 0.204 121.424 121.223 -0.005 0.000 2.265 557 L HA -0.039 3.651 4.340 -1.083 0.000 0.215 557 L C 1.432 178.296 176.870 -0.010 0.000 1.117 557 L CA 0.637 55.444 54.840 -0.055 0.000 0.782 557 L CB -0.502 41.392 42.059 -0.274 0.000 0.914 557 L HN 0.074 nan 8.230 nan 0.000 0.441 558 G N 0.993 109.792 108.800 -0.002 0.000 2.314 558 G HA2 -0.275 3.036 3.960 -1.083 0.000 0.292 558 G HA3 -0.275 3.036 3.960 -1.083 0.000 0.292 558 G C -0.147 174.785 174.900 0.052 0.000 1.059 558 G CA -0.043 45.084 45.100 0.046 0.000 0.982 558 G HN 0.238 nan 8.290 nan 0.000 0.505 559 L N -0.465 120.715 121.223 -0.072 0.000 2.331 559 L HA 0.846 4.536 4.340 -1.083 0.000 0.275 559 L C 0.514 177.216 176.870 -0.280 0.000 1.022 559 L CA -0.870 53.854 54.840 -0.193 0.000 0.812 559 L CB 1.960 43.872 42.059 -0.245 0.000 1.257 559 L HN 0.509 nan 8.230 nan 0.000 0.435 560 K N 1.202 121.245 120.400 -0.595 0.000 2.579 560 K HA 0.508 4.178 4.320 -1.083 0.000 0.284 560 K C -2.067 174.531 176.600 -0.003 0.000 0.990 560 K CA -1.017 55.104 56.287 -0.277 0.000 0.880 560 K CB 2.536 34.815 32.500 -0.369 0.000 1.488 560 K HN 0.588 nan 8.250 nan 0.000 0.425 561 W N 2.139 123.448 121.300 0.015 0.000 3.075 561 W HA 0.369 4.382 4.660 -1.078 0.000 0.334 561 W C -1.285 175.348 176.519 0.190 0.000 1.243 561 W CA -0.879 56.557 57.345 0.151 0.000 1.170 561 W CB 1.778 31.202 29.460 -0.059 0.000 1.452 561 W HN 0.706 nan 8.180 nan 0.000 0.572 562 Y N 0.198 120.438 120.300 -0.100 0.000 2.307 562 Y HA 0.558 4.462 4.550 -1.077 0.000 0.324 562 Y C 0.985 177.098 175.900 0.354 0.000 1.238 562 Y CA -0.097 58.009 58.100 0.011 0.000 1.280 562 Y CB 0.378 38.701 38.460 -0.229 0.000 1.248 562 Y HN 0.438 nan 8.280 nan 0.000 0.508 563 G N 1.638 110.678 108.800 0.400 0.000 2.712 563 G HA2 0.033 3.343 3.960 -1.083 0.000 0.212 563 G HA3 0.033 3.343 3.960 -1.083 0.000 0.212 563 G C -0.352 174.891 174.900 0.571 0.000 1.142 563 G CA -0.022 45.381 45.100 0.505 0.000 0.789 563 G HN 0.532 nan 8.290 nan 0.000 0.535 564 L N 2.604 124.133 121.223 0.510 0.000 2.283 564 L HA 0.468 4.158 4.340 -1.083 0.000 0.281 564 L C -2.292 174.740 176.870 0.269 0.000 1.033 564 L CA -2.602 52.437 54.840 0.331 0.000 0.848 564 L CB 1.673 43.850 42.059 0.196 0.000 1.226 564 L HN -0.180 nan 8.230 nan 0.000 0.429 565 P HA 0.347 nan 4.420 nan 0.000 0.286 565 P C -1.235 175.970 177.300 -0.158 0.000 1.269 565 P CA -0.389 62.565 63.100 -0.243 0.000 0.787 565 P CB 1.599 32.737 31.700 -0.937 0.000 0.920 566 A N 3.890 126.606 122.820 -0.173 0.000 3.158 566 A HA 0.293 3.963 4.320 -1.083 0.000 0.302 566 A C -0.277 177.043 177.584 -0.441 0.000 1.162 566 A CA -0.540 51.323 52.037 -0.291 0.000 0.824 566 A CB 0.181 19.051 19.000 -0.217 0.000 1.322 566 A HN 0.271 nan 8.150 nan 0.000 0.510 567 V N 2.276 121.794 119.914 -0.660 0.000 2.644 567 V HA 0.011 3.481 4.120 -1.083 0.000 0.303 567 V C 1.423 177.078 176.094 -0.732 0.000 1.058 567 V CA 1.875 63.728 62.300 -0.744 0.000 1.228 567 V CB 0.561 31.687 31.823 -1.162 0.000 0.861 567 V HN 1.130 nan 8.190 nan 0.000 0.484 568 S N 1.750 117.214 115.700 -0.393 0.000 2.733 568 S HA 0.073 3.893 4.470 -1.083 0.000 0.247 568 S C 0.823 175.347 174.600 -0.127 0.000 1.043 568 S CA 0.006 58.056 58.200 -0.249 0.000 1.066 568 S CB 0.010 63.100 63.200 -0.184 0.000 1.045 568 S HN 0.835 nan 8.310 nan 0.000 0.586 569 N N 1.151 119.776 118.700 -0.126 0.000 2.214 569 N HA 0.301 4.391 4.740 -1.083 0.000 0.214 569 N C 0.049 175.562 175.510 0.005 0.000 1.132 569 N CA -0.308 52.703 53.050 -0.066 0.000 0.856 569 N CB -0.214 38.212 38.487 -0.102 0.000 1.020 569 N HN 0.384 nan 8.380 nan 0.000 0.509 570 M N 0.342 119.971 119.600 0.049 0.000 2.369 570 M HA 0.368 4.198 4.480 -1.083 0.000 0.291 570 M C -0.457 175.955 176.300 0.186 0.000 1.178 570 M CA -0.850 54.538 55.300 0.147 0.000 0.996 570 M CB 1.761 34.492 32.600 0.218 0.000 1.472 570 M HN 0.020 nan 8.290 nan 0.000 0.496 571 L N 2.125 123.460 121.223 0.187 0.000 2.333 571 L HA 0.511 4.201 4.340 -1.083 0.000 0.280 571 L C -1.517 175.448 176.870 0.158 0.000 1.004 571 L CA -0.943 53.992 54.840 0.157 0.000 0.820 571 L CB 1.359 43.465 42.059 0.079 0.000 1.247 571 L HN 0.538 nan 8.230 nan 0.000 0.416 572 L N 4.939 126.260 121.223 0.163 0.000 2.264 572 L HA 0.443 4.133 4.340 -1.083 0.000 0.289 572 L C -0.460 176.437 176.870 0.044 0.000 1.044 572 L CA 0.285 55.121 54.840 -0.007 0.000 0.807 572 L CB 1.295 43.348 42.059 -0.009 0.000 1.192 572 L HN 0.696 nan 8.230 nan 0.000 0.425 573 E N 5.612 125.755 120.200 -0.096 0.000 2.129 573 E HA 0.526 4.226 4.350 -1.083 0.000 0.268 573 E C -1.393 175.126 176.600 -0.136 0.000 0.900 573 E CA -0.424 55.930 56.400 -0.077 0.000 0.755 573 E CB 0.943 30.591 29.700 -0.088 0.000 1.117 573 E HN 0.707 nan 8.360 nan 0.000 0.410 574 I N 3.279 123.775 120.570 -0.122 0.000 2.498 574 I HA 0.322 3.842 4.170 -1.083 0.000 0.290 574 I C 0.808 176.693 176.117 -0.388 0.000 1.032 574 I CA -0.775 60.316 61.300 -0.348 0.000 1.073 574 I CB 2.101 39.869 38.000 -0.388 0.000 1.251 574 I HN 0.860 nan 8.210 nan 0.000 0.426 575 G N 4.226 112.728 108.800 -0.497 0.000 2.450 575 G HA2 -0.133 3.177 3.960 -1.083 0.000 0.302 575 G HA3 -0.133 3.177 3.960 -1.083 0.000 0.302 575 G C 1.060 176.002 174.900 0.071 0.000 0.957 575 G CA 1.026 46.072 45.100 -0.091 0.000 1.005 575 G HN 1.531 nan 8.290 nan 0.000 0.514 576 G N -1.870 106.924 108.800 -0.009 0.000 2.268 576 G HA2 -0.261 3.049 3.960 -1.083 0.000 0.240 576 G HA3 -0.261 3.049 3.960 -1.083 0.000 0.240 576 G C 0.592 175.453 174.900 -0.065 0.000 1.010 576 G CA 0.412 45.518 45.100 0.010 0.000 0.618 576 G HN 1.258 nan 8.290 nan 0.000 0.516 577 L N 1.124 122.254 121.223 -0.155 0.000 2.417 577 L HA 0.517 4.207 4.340 -1.083 0.000 0.268 577 L C 0.333 176.965 176.870 -0.396 0.000 1.158 577 L CA -0.172 54.460 54.840 -0.347 0.000 0.819 577 L CB 0.785 42.528 42.059 -0.527 0.000 1.112 577 L HN 0.225 nan 8.230 nan 0.000 0.458 578 E N 2.836 122.740 120.200 -0.493 0.000 2.155 578 E HA 0.341 4.041 4.350 -1.083 0.000 0.264 578 E C -1.451 174.854 176.600 -0.492 0.000 0.886 578 E CA -0.361 55.826 56.400 -0.356 0.000 0.752 578 E CB 1.342 30.937 29.700 -0.175 0.000 1.133 578 E HN 0.273 nan 8.360 nan 0.000 0.414 579 F N 1.974 121.891 119.950 -0.055 0.000 2.313 579 F HA 0.092 3.967 4.527 -1.086 0.000 0.369 579 F C 1.571 177.395 175.800 0.041 0.000 1.109 579 F CA -0.510 57.480 58.000 -0.017 0.000 1.132 579 F CB 1.116 40.087 39.000 -0.049 0.000 1.291 579 F HN 0.422 nan 8.300 nan 0.000 0.496 580 S N 1.427 117.226 115.700 0.165 0.000 2.522 580 S HA 0.252 4.072 4.470 -1.083 0.000 0.227 580 S C 0.778 175.492 174.600 0.190 0.000 0.986 580 S CA 0.251 58.538 58.200 0.146 0.000 0.929 580 S CB 0.055 63.317 63.200 0.103 0.000 0.769 580 S HN 0.504 nan 8.310 nan 0.000 0.529 581 A N 1.022 124.006 122.820 0.273 0.000 2.363 581 A HA 0.594 4.264 4.320 -1.083 0.000 0.296 581 A C -0.141 177.674 177.584 0.384 0.000 1.237 581 A CA -0.655 51.571 52.037 0.314 0.000 0.773 581 A CB 0.258 19.464 19.000 0.343 0.000 1.153 581 A HN 1.000 nan 8.150 nan 0.000 0.473 582 C N 1.115 120.585 119.300 0.284 0.000 3.421 582 C HA 0.499 4.309 4.460 -1.083 0.000 0.194 582 C C -2.688 172.422 174.990 0.199 0.000 1.418 582 C CA -1.828 57.331 59.018 0.234 0.000 1.226 582 C CB -0.132 27.775 27.740 0.278 0.000 1.875 582 C HN 0.586 nan 8.230 nan 0.000 0.561 583 P HA 0.307 nan 4.420 nan 0.000 0.265 583 P C -0.605 176.694 177.300 -0.001 0.000 1.193 583 P CA 0.949 63.999 63.100 -0.083 0.000 0.765 583 P CB 0.544 32.168 31.700 -0.126 0.000 0.823 584 F N 0.038 119.913 119.950 -0.125 0.000 2.603 584 F HA 0.803 4.682 4.527 -1.081 0.000 0.317 584 F C -0.735 174.977 175.800 -0.146 0.000 1.066 584 F CA -1.244 56.693 58.000 -0.105 0.000 0.941 584 F CB 1.605 40.410 39.000 -0.325 0.000 1.291 584 F HN 0.438 nan 8.300 nan 0.000 0.472 585 S N -0.083 115.739 115.700 0.203 0.000 2.550 585 S HA 0.904 4.724 4.470 -1.083 0.000 0.270 585 S C -0.793 173.783 174.600 -0.039 0.000 1.145 585 S CA -0.152 58.088 58.200 0.067 0.000 0.852 585 S CB 1.414 64.713 63.200 0.166 0.000 1.119 585 S HN 1.552 nan 8.310 nan 0.000 0.465 586 G N 0.090 108.813 108.800 -0.128 0.000 3.341 586 G HA2 0.717 4.027 3.960 -1.083 0.000 0.186 586 G HA3 0.717 4.027 3.960 -1.083 0.000 0.186 586 G C -1.403 173.494 174.900 -0.005 0.000 1.430 586 G CA -0.022 44.916 45.100 -0.270 0.000 0.961 586 G HN 1.354 nan 8.290 nan 0.000 0.767 587 W N -1.449 119.861 121.300 0.015 0.000 3.146 587 W HA 0.765 4.775 4.660 -1.085 0.000 0.319 587 W C -1.622 174.910 176.519 0.022 0.000 1.258 587 W CA -2.276 55.096 57.345 0.045 0.000 1.189 587 W CB 0.213 29.739 29.460 0.111 0.000 1.412 587 W HN 0.443 nan 8.180 nan 0.000 0.567 588 Y N 2.603 123.099 120.300 0.327 0.000 2.379 588 Y HA 0.280 4.179 4.550 -1.084 0.000 0.337 588 Y C 0.979 176.951 175.900 0.119 0.000 1.238 588 Y CA -0.371 57.803 58.100 0.124 0.000 1.405 588 Y CB 1.070 39.505 38.460 -0.042 0.000 1.310 588 Y HN 0.461 nan 8.280 nan 0.000 0.569 589 M N 2.029 121.784 119.600 0.258 0.000 2.238 589 M HA 0.334 4.164 4.480 -1.083 0.000 0.350 589 M C 1.104 177.403 176.300 -0.001 0.000 1.138 589 M CA -0.044 55.334 55.300 0.130 0.000 1.040 589 M CB 1.337 33.988 32.600 0.084 0.000 1.639 589 M HN 0.870 nan 8.290 nan 0.000 0.451 590 G N 1.475 110.236 108.800 -0.065 0.000 2.556 590 G HA2 -0.323 2.987 3.960 -1.083 0.000 0.220 590 G HA3 -0.323 2.987 3.960 -1.083 0.000 0.220 590 G C 1.159 175.909 174.900 -0.250 0.000 1.156 590 G CA 1.878 46.859 45.100 -0.199 0.000 0.766 590 G HN 0.891 nan 8.290 nan 0.000 0.583 591 T N -0.690 113.758 114.554 -0.177 0.000 2.803 591 T HA -0.101 3.599 4.350 -1.083 0.000 0.269 591 T C 1.940 176.476 174.700 -0.274 0.000 1.052 591 T CA 1.729 63.679 62.100 -0.249 0.000 1.136 591 T CB -0.387 68.305 68.868 -0.293 0.000 0.864 591 T HN 0.541 nan 8.240 nan 0.000 0.467 592 E N 0.893 120.958 120.200 -0.224 0.000 2.097 592 E HA -0.112 3.588 4.350 -1.083 0.000 0.196 592 E C 2.072 178.414 176.600 -0.430 0.000 1.000 592 E CA 1.667 57.946 56.400 -0.202 0.000 0.804 592 E CB -0.356 29.369 29.700 0.042 0.000 0.740 592 E HN 0.639 nan 8.360 nan 0.000 0.454 593 I N -0.221 119.919 120.570 -0.716 0.000 2.364 593 I HA -0.033 3.487 4.170 -1.083 0.000 0.241 593 I C 2.597 178.117 176.117 -0.995 0.000 1.082 593 I CA 0.844 61.428 61.300 -1.193 0.000 1.401 593 I CB -0.502 36.556 38.000 -1.571 0.000 1.126 593 I HN 0.085 nan 8.210 nan 0.000 0.429 594 G N 0.721 109.144 108.800 -0.628 0.000 2.422 594 G HA2 -0.130 3.180 3.960 -1.083 0.000 0.218 594 G HA3 -0.130 3.180 3.960 -1.083 0.000 0.218 594 G C 1.623 176.445 174.900 -0.131 0.000 1.146 594 G CA 1.017 45.964 45.100 -0.255 0.000 0.769 594 G HN 0.216 nan 8.290 nan 0.000 0.547 595 V N 0.283 120.073 119.914 -0.206 0.000 2.374 595 V HA 0.048 3.518 4.120 -1.083 0.000 0.241 595 V C 2.836 178.852 176.094 -0.130 0.000 1.034 595 V CA 1.119 63.331 62.300 -0.147 0.000 1.037 595 V CB -0.273 31.434 31.823 -0.193 0.000 0.682 595 V HN 0.137 nan 8.190 nan 0.000 0.463 596 R N 0.471 120.859 120.500 -0.186 0.000 2.052 596 R HA -0.007 3.683 4.340 -1.083 0.000 0.224 596 R C 1.976 178.208 176.300 -0.112 0.000 1.149 596 R CA 1.384 57.399 56.100 -0.142 0.000 0.962 596 R CB -1.081 29.126 30.300 -0.155 0.000 0.856 596 R HN 0.474 nan 8.270 nan 0.000 0.433 597 D N 0.237 120.478 120.400 -0.265 0.000 2.097 597 D HA -0.139 3.851 4.640 -1.083 0.000 0.195 597 D C 2.082 178.397 176.300 0.025 0.000 0.989 597 D CA 1.277 55.133 54.000 -0.240 0.000 0.827 597 D CB -0.199 40.048 40.800 -0.921 0.000 0.966 597 D HN 0.351 nan 8.370 nan 0.000 0.456 598 Y N -0.200 119.998 120.300 -0.171 0.000 2.314 598 Y HA -0.057 3.843 4.550 -1.084 0.000 0.294 598 Y C 2.421 178.357 175.900 0.060 0.000 1.119 598 Y CA 0.189 58.273 58.100 -0.027 0.000 1.179 598 Y CB 0.295 38.710 38.460 -0.074 0.000 1.025 598 Y HN 0.033 nan 8.280 nan 0.000 0.541 599 C N -0.976 118.428 119.300 0.172 0.000 3.065 599 C HA 0.148 3.958 4.460 -1.083 0.000 0.285 599 C C 0.350 175.384 174.990 0.072 0.000 1.257 599 C CA -0.744 58.343 59.018 0.114 0.000 1.691 599 C CB -0.718 27.064 27.740 0.070 0.000 2.089 599 C HN 0.244 nan 8.230 nan 0.000 0.630 600 D N 1.858 122.293 120.400 0.058 0.000 2.472 600 D HA 0.004 3.994 4.640 -1.083 0.000 0.237 600 D C 1.098 177.434 176.300 0.061 0.000 1.141 600 D CA 0.490 54.512 54.000 0.038 0.000 0.875 600 D CB 0.512 41.332 40.800 0.034 0.000 1.192 600 D HN 0.220 nan 8.370 nan 0.000 0.450 601 N N 0.294 119.019 118.700 0.042 0.000 2.244 601 N HA -0.136 3.954 4.740 -1.083 0.000 0.183 601 N C 1.299 176.838 175.510 0.048 0.000 1.016 601 N CA 0.707 53.786 53.050 0.048 0.000 0.866 601 N CB -0.053 38.455 38.487 0.036 0.000 0.980 601 N HN 0.383 nan 8.380 nan 0.000 0.430 602 S N -0.157 115.569 115.700 0.044 0.000 2.605 602 S HA 0.238 4.058 4.470 -1.083 0.000 0.217 602 S C 1.083 175.714 174.600 0.051 0.000 0.958 602 S CA -0.344 57.880 58.200 0.040 0.000 0.919 602 S CB 0.561 63.783 63.200 0.037 0.000 0.780 602 S HN 0.008 nan 8.310 nan 0.000 0.507 603 R N 0.270 120.818 120.500 0.080 0.000 2.647 603 R HA 0.378 4.068 4.340 -1.083 0.000 0.124 603 R C 0.606 176.967 176.300 0.101 0.000 1.294 603 R CA -0.465 55.711 56.100 0.127 0.000 1.060 603 R CB -1.139 29.289 30.300 0.213 0.000 1.282 603 R HN 0.311 nan 8.270 nan 0.000 0.430 604 Y N 1.742 122.137 120.300 0.159 0.000 2.616 604 Y HA -0.054 3.845 4.550 -1.085 0.000 0.296 604 Y C 0.510 176.475 175.900 0.109 0.000 1.154 604 Y CA 0.447 58.638 58.100 0.152 0.000 1.325 604 Y CB -0.679 37.931 38.460 0.250 0.000 1.007 604 Y HN 0.463 nan 8.280 nan 0.000 0.542 605 N N 1.297 120.120 118.700 0.206 0.000 2.777 605 N HA -0.240 3.850 4.740 -1.083 0.000 0.290 605 N C 0.442 176.041 175.510 0.148 0.000 1.040 605 N CA 0.828 53.965 53.050 0.145 0.000 0.819 605 N CB -0.996 37.548 38.487 0.094 0.000 0.952 605 N HN 0.663 nan 8.380 nan 0.000 0.584 606 I N -2.130 118.541 120.570 0.167 0.000 3.956 606 I HA 0.118 3.638 4.170 -1.083 0.000 0.333 606 I C 1.432 177.644 176.117 0.159 0.000 1.302 606 I CA -0.431 60.953 61.300 0.140 0.000 1.122 606 I CB -0.051 38.007 38.000 0.096 0.000 1.013 606 I HN 0.191 nan 8.210 nan 0.000 0.405 607 L N 1.306 122.640 121.223 0.184 0.000 2.013 607 L HA -0.223 3.467 4.340 -1.083 0.000 0.212 607 L C 2.611 179.688 176.870 0.344 0.000 1.073 607 L CA 1.985 56.976 54.840 0.252 0.000 0.753 607 L CB -0.630 41.550 42.059 0.203 0.000 0.890 607 L HN 0.366 nan 8.230 nan 0.000 0.432 608 E N -0.219 120.163 120.200 0.302 0.000 2.097 608 E HA -0.264 3.436 4.350 -1.083 0.000 0.196 608 E C 2.086 178.730 176.600 0.073 0.000 1.000 608 E CA 1.625 58.139 56.400 0.190 0.000 0.804 608 E CB -0.003 29.766 29.700 0.116 0.000 0.740 608 E HN 0.537 nan 8.360 nan 0.000 0.454 609 E N -0.063 120.184 120.200 0.078 0.000 2.031 609 E HA -0.174 3.526 4.350 -1.083 0.000 0.193 609 E C 2.217 178.841 176.600 0.038 0.000 0.994 609 E CA 1.445 57.862 56.400 0.029 0.000 0.800 609 E CB -0.021 29.703 29.700 0.040 0.000 0.752 609 E HN 0.079 nan 8.360 nan 0.000 0.447 610 V N 1.592 121.596 119.914 0.150 0.000 2.392 610 V HA -0.297 3.173 4.120 -1.083 0.000 0.249 610 V C 2.348 178.573 176.094 0.217 0.000 1.059 610 V CA 1.807 64.280 62.300 0.289 0.000 1.051 610 V CB -0.925 31.136 31.823 0.395 0.000 0.658 610 V HN 0.328 nan 8.190 nan 0.000 0.455 611 A N 0.063 123.002 122.820 0.200 0.000 1.883 611 A HA -0.264 3.406 4.320 -1.083 0.000 0.217 611 A C 2.322 179.868 177.584 -0.064 0.000 1.186 611 A CA 2.167 54.295 52.037 0.152 0.000 0.624 611 A CB -0.484 18.608 19.000 0.154 0.000 0.822 611 A HN 0.555 nan 8.150 nan 0.000 0.444 612 K N -0.180 120.135 120.400 -0.142 0.000 2.063 612 K HA -0.133 3.537 4.320 -1.083 0.000 0.208 612 K C 1.877 178.284 176.600 -0.322 0.000 1.048 612 K CA 1.630 57.784 56.287 -0.221 0.000 0.928 612 K CB -0.171 32.212 32.500 -0.194 0.000 0.713 612 K HN 0.424 nan 8.250 nan 0.000 0.442 613 K N 0.150 120.264 120.400 -0.477 0.000 2.365 613 K HA 0.024 3.694 4.320 -1.083 0.000 0.199 613 K C 1.729 177.789 176.600 -0.900 0.000 1.045 613 K CA 0.754 56.474 56.287 -0.945 0.000 0.962 613 K CB 0.093 31.528 32.500 -1.776 0.000 0.759 613 K HN 0.194 nan 8.250 nan 0.000 0.469 614 M N 0.352 119.704 119.600 -0.413 0.000 2.556 614 M HA -0.016 3.814 4.480 -1.083 0.000 0.245 614 M C -0.327 175.867 176.300 -0.176 0.000 1.128 614 M CA 0.254 55.444 55.300 -0.182 0.000 1.069 614 M CB -0.169 32.502 32.600 0.118 0.000 1.469 614 M HN 0.031 nan 8.290 nan 0.000 0.494 615 D N 2.340 122.613 120.400 -0.213 0.000 2.904 615 D HA -0.136 3.854 4.640 -1.083 0.000 0.231 615 D C -1.578 174.658 176.300 -0.107 0.000 1.185 615 D CA 0.434 54.331 54.000 -0.172 0.000 0.783 615 D CB -0.592 40.102 40.800 -0.176 0.000 0.961 615 D HN 0.226 nan 8.370 nan 0.000 0.409 616 L N -0.526 120.642 121.223 -0.093 0.000 2.354 616 L HA 0.653 4.343 4.340 -1.083 0.000 0.264 616 L C 0.205 177.007 176.870 -0.113 0.000 1.008 616 L CA -1.334 53.480 54.840 -0.043 0.000 0.819 616 L CB 0.967 43.063 42.059 0.062 0.000 1.339 616 L HN -0.100 nan 8.230 nan 0.000 0.420 617 D N 1.529 121.889 120.400 -0.068 0.000 2.368 617 D HA 0.119 4.109 4.640 -1.083 0.000 0.268 617 D C 0.377 176.549 176.300 -0.213 0.000 1.298 617 D CA 0.693 54.630 54.000 -0.106 0.000 0.938 617 D CB 0.538 41.323 40.800 -0.025 0.000 1.101 617 D HN 0.628 nan 8.370 nan 0.000 0.509 618 M N 2.899 122.215 119.600 -0.473 0.000 2.431 618 M HA 0.151 3.981 4.480 -1.083 0.000 0.237 618 M C 1.665 177.763 176.300 -0.337 0.000 1.130 618 M CA -0.145 54.573 55.300 -0.970 0.000 1.002 618 M CB 0.403 32.220 32.600 -1.304 0.000 1.524 618 M HN 0.278 nan 8.290 nan 0.000 0.482 619 R N 1.693 122.107 120.500 -0.143 0.000 2.092 619 R HA -0.043 3.647 4.340 -1.083 0.000 0.231 619 R C 0.163 176.499 176.300 0.060 0.000 1.119 619 R CA 0.960 57.038 56.100 -0.036 0.000 0.970 619 R CB -0.054 30.227 30.300 -0.032 0.000 0.864 619 R HN 0.362 nan 8.270 nan 0.000 0.440 620 K N -0.146 120.326 120.400 0.120 0.000 2.345 620 K HA 0.248 3.918 4.320 -1.083 0.000 0.255 620 K C 0.557 177.308 176.600 0.252 0.000 0.934 620 K CA -0.413 55.967 56.287 0.155 0.000 0.801 620 K CB 1.903 34.462 32.500 0.099 0.000 1.137 620 K HN -0.154 nan 8.250 nan 0.000 0.424 621 T N -1.351 113.320 114.554 0.194 0.000 2.720 621 T HA -0.247 3.454 4.350 -1.083 0.000 0.268 621 T C 1.799 176.541 174.700 0.069 0.000 1.037 621 T CA 1.802 63.977 62.100 0.125 0.000 1.144 621 T CB -0.660 68.237 68.868 0.048 0.000 0.864 621 T HN 0.649 nan 8.240 nan 0.000 0.444 622 S N 1.943 117.688 115.700 0.073 0.000 2.584 622 S HA -0.050 3.770 4.470 -1.083 0.000 0.240 622 S C 2.060 176.702 174.600 0.071 0.000 0.975 622 S CA 0.813 59.045 58.200 0.052 0.000 0.949 622 S CB -0.891 62.336 63.200 0.044 0.000 0.761 622 S HN 0.819 nan 8.310 nan 0.000 0.536 623 S N 1.619 117.396 115.700 0.127 0.000 2.527 623 S HA 0.228 4.048 4.470 -1.083 0.000 0.222 623 S C 0.936 175.615 174.600 0.131 0.000 0.985 623 S CA 0.053 58.340 58.200 0.145 0.000 0.921 623 S CB -0.945 62.381 63.200 0.210 0.000 0.772 623 S HN 0.609 nan 8.310 nan 0.000 0.529 624 L N 1.068 122.331 121.223 0.066 0.000 3.717 624 L HA -0.176 3.514 4.340 -1.083 0.000 0.414 624 L C 1.607 178.477 176.870 0.001 0.000 1.228 624 L CA 0.687 55.507 54.840 -0.034 0.000 0.918 624 L CB -2.521 39.533 42.059 -0.009 0.000 1.865 624 L HN 0.731 nan 8.230 nan 0.000 0.922 625 W N -0.069 121.252 121.300 0.035 0.000 2.388 625 W HA -0.133 3.876 4.660 -1.084 0.000 0.294 625 W C 1.776 178.329 176.519 0.056 0.000 1.212 625 W CA 1.223 58.595 57.345 0.044 0.000 1.271 625 W CB -0.717 28.764 29.460 0.034 0.000 1.126 625 W HN 0.255 nan 8.180 nan 0.000 0.535 626 K N 1.105 121.047 120.400 -0.763 0.000 2.032 626 K HA -0.190 3.480 4.320 -1.083 0.000 0.209 626 K C 1.545 178.014 176.600 -0.219 0.000 1.048 626 K CA 2.545 58.431 56.287 -0.669 0.000 0.927 626 K CB -0.344 31.599 32.500 -0.928 0.000 0.712 626 K HN 0.068 nan 8.250 nan 0.000 0.441 627 D N 0.362 120.652 120.400 -0.182 0.000 2.117 627 D HA -0.150 3.840 4.640 -1.083 0.000 0.197 627 D C 2.002 178.308 176.300 0.011 0.000 0.987 627 D CA 1.030 54.986 54.000 -0.074 0.000 0.829 627 D CB -0.031 40.729 40.800 -0.067 0.000 0.961 627 D HN 0.196 nan 8.370 nan 0.000 0.460 628 Q N 0.213 120.048 119.800 0.058 0.000 2.050 628 Q HA -0.146 3.544 4.340 -1.083 0.000 0.202 628 Q C 2.346 178.443 176.000 0.162 0.000 0.980 628 Q CA 1.409 57.284 55.803 0.119 0.000 0.840 628 Q CB -0.233 28.601 28.738 0.159 0.000 0.898 628 Q HN 0.316 nan 8.270 nan 0.000 0.424 629 A N 0.951 123.894 122.820 0.205 0.000 1.883 629 A HA -0.210 3.460 4.320 -1.083 0.000 0.217 629 A C 2.068 179.768 177.584 0.194 0.000 1.186 629 A CA 1.326 53.520 52.037 0.262 0.000 0.624 629 A CB -0.809 18.383 19.000 0.321 0.000 0.822 629 A HN 0.356 nan 8.150 nan 0.000 0.444 630 L N 0.208 121.498 121.223 0.111 0.000 1.997 630 L HA -0.209 3.481 4.340 -1.083 0.000 0.216 630 L C 2.461 179.370 176.870 0.066 0.000 1.074 630 L CA 2.427 57.307 54.840 0.067 0.000 0.763 630 L CB -0.708 41.349 42.059 -0.003 0.000 0.890 630 L HN 0.206 nan 8.230 nan 0.000 0.434 631 V N -0.223 119.727 119.914 0.060 0.000 2.252 631 V HA -0.309 3.161 4.120 -1.083 0.000 0.249 631 V C 2.662 178.787 176.094 0.053 0.000 1.056 631 V CA 2.042 64.374 62.300 0.053 0.000 1.022 631 V CB -0.882 30.978 31.823 0.062 0.000 0.641 631 V HN 0.482 nan 8.190 nan 0.000 0.445 632 E N 0.001 120.259 120.200 0.096 0.000 2.058 632 E HA -0.180 3.520 4.350 -1.083 0.000 0.194 632 E C 2.161 178.785 176.600 0.039 0.000 0.997 632 E CA 1.493 57.949 56.400 0.094 0.000 0.801 632 E CB -0.432 29.355 29.700 0.144 0.000 0.746 632 E HN 0.601 nan 8.360 nan 0.000 0.450 633 I N 1.231 121.891 120.570 0.151 0.000 2.163 633 I HA -0.315 3.205 4.170 -1.083 0.000 0.243 633 I C 1.737 177.900 176.117 0.078 0.000 1.085 633 I CA 1.338 62.767 61.300 0.215 0.000 1.347 633 I CB -0.382 37.797 38.000 0.298 0.000 1.044 633 I HN 0.063 nan 8.210 nan 0.000 0.408 634 N N 0.629 119.348 118.700 0.033 0.000 2.381 634 N HA -0.061 4.029 4.740 -1.083 0.000 0.182 634 N C 1.764 177.233 175.510 -0.068 0.000 1.025 634 N CA 0.860 53.896 53.050 -0.024 0.000 0.888 634 N CB -0.074 38.393 38.487 -0.033 0.000 0.965 634 N HN 0.343 nan 8.380 nan 0.000 0.438 635 I N -0.108 120.385 120.570 -0.129 0.000 2.500 635 I HA -0.137 3.383 4.170 -1.083 0.000 0.252 635 I C 2.136 178.057 176.117 -0.327 0.000 1.142 635 I CA 0.404 61.568 61.300 -0.227 0.000 1.451 635 I CB -0.131 37.671 38.000 -0.329 0.000 1.093 635 I HN 0.161 nan 8.210 nan 0.000 0.430 636 A N 0.533 123.098 122.820 -0.424 0.000 1.855 636 A HA -0.138 3.533 4.320 -1.083 0.000 0.215 636 A C 2.406 179.960 177.584 -0.049 0.000 1.191 636 A CA 1.455 53.242 52.037 -0.416 0.000 0.613 636 A CB -0.970 17.582 19.000 -0.747 0.000 0.829 636 A HN 0.174 nan 8.150 nan 0.000 0.442 637 V N 0.347 120.270 119.914 0.014 0.000 2.231 637 V HA -0.337 3.133 4.120 -1.083 0.000 0.250 637 V C 2.638 178.745 176.094 0.021 0.000 1.058 637 V CA 2.340 64.669 62.300 0.049 0.000 1.022 637 V CB -0.893 30.864 31.823 -0.109 0.000 0.640 637 V HN 0.584 nan 8.190 nan 0.000 0.445 638 L N -1.522 119.670 121.223 -0.052 0.000 2.012 638 L HA -0.247 3.443 4.340 -1.083 0.000 0.210 638 L C 2.489 179.385 176.870 0.043 0.000 1.073 638 L CA 2.286 57.107 54.840 -0.031 0.000 0.748 638 L CB -0.821 41.218 42.059 -0.034 0.000 0.891 638 L HN 0.435 nan 8.230 nan 0.000 0.431 639 Y N 0.734 120.979 120.300 -0.090 0.000 2.114 639 Y HA -0.326 3.574 4.550 -1.083 0.000 0.282 639 Y C 2.805 178.693 175.900 -0.021 0.000 1.165 639 Y CA 1.874 59.914 58.100 -0.101 0.000 1.148 639 Y CB -0.396 37.927 38.460 -0.228 0.000 0.972 639 Y HN 0.078 nan 8.280 nan 0.000 0.504 640 S N -0.003 115.658 115.700 -0.064 0.000 2.368 640 S HA -0.164 3.656 4.470 -1.083 0.000 0.225 640 S C 1.790 176.358 174.600 -0.053 0.000 1.030 640 S CA 1.445 59.594 58.200 -0.084 0.000 0.999 640 S CB -0.694 62.578 63.200 0.121 0.000 0.844 640 S HN 0.430 nan 8.310 nan 0.000 0.459 641 F N 2.022 121.898 119.950 -0.124 0.000 2.113 641 F HA -0.073 3.803 4.527 -1.084 0.000 0.297 641 F C 2.653 178.378 175.800 -0.124 0.000 1.103 641 F CA 1.058 59.007 58.000 -0.085 0.000 1.248 641 F CB -0.743 38.232 39.000 -0.041 0.000 0.999 641 F HN 0.213 nan 8.300 nan 0.000 0.475 642 Q N -0.732 119.088 119.800 0.033 0.000 2.170 642 Q HA -0.154 3.536 4.340 -1.083 0.000 0.203 642 Q C 2.331 178.237 176.000 -0.157 0.000 0.976 642 Q CA 1.712 57.477 55.803 -0.063 0.000 0.858 642 Q CB -0.375 28.320 28.738 -0.072 0.000 0.907 642 Q HN 0.295 nan 8.270 nan 0.000 0.433 643 S N 1.174 116.701 115.700 -0.289 0.000 2.355 643 S HA -0.100 3.720 4.470 -1.083 0.000 0.222 643 S C 1.013 175.497 174.600 -0.193 0.000 1.031 643 S CA 1.116 59.127 58.200 -0.315 0.000 0.993 643 S CB -0.095 62.785 63.200 -0.533 0.000 0.859 643 S HN 0.317 nan 8.310 nan 0.000 0.453 644 D N 0.975 121.264 120.400 -0.185 0.000 2.323 644 D HA 0.133 4.123 4.640 -1.083 0.000 0.239 644 D C 0.225 176.449 176.300 -0.127 0.000 1.129 644 D CA 0.166 54.074 54.000 -0.154 0.000 0.865 644 D CB -0.233 40.452 40.800 -0.193 0.000 0.913 644 D HN 0.316 nan 8.370 nan 0.000 0.517 645 K N -1.068 119.267 120.400 -0.108 0.000 3.130 645 K HA -0.166 3.504 4.320 -1.083 0.000 0.282 645 K C -0.399 176.161 176.600 -0.067 0.000 1.145 645 K CA 0.197 56.436 56.287 -0.080 0.000 0.831 645 K CB -1.577 30.880 32.500 -0.072 0.000 1.226 645 K HN 0.084 nan 8.250 nan 0.000 0.478 646 V N 1.380 121.253 119.914 -0.068 0.000 2.509 646 V HA 0.104 3.575 4.120 -1.083 0.000 0.284 646 V C 1.006 177.158 176.094 0.097 0.000 1.047 646 V CA -0.502 61.786 62.300 -0.020 0.000 0.952 646 V CB 1.688 33.421 31.823 -0.151 0.000 0.988 646 V HN 0.142 nan 8.190 nan 0.000 0.469 647 T N 6.098 120.691 114.554 0.065 0.000 2.928 647 T HA 0.482 4.182 4.350 -1.083 0.000 0.305 647 T C -0.228 174.553 174.700 0.136 0.000 1.035 647 T CA 0.578 62.657 62.100 -0.034 0.000 1.145 647 T CB 0.191 68.912 68.868 -0.246 0.000 0.963 647 T HN 0.585 nan 8.240 nan 0.000 0.545 648 I N 2.030 122.609 120.570 0.015 0.000 2.800 648 I HA 0.516 4.036 4.170 -1.083 0.000 0.294 648 I C -1.656 174.480 176.117 0.030 0.000 1.538 648 I CA -0.867 60.480 61.300 0.078 0.000 1.010 648 I CB 1.801 39.788 38.000 -0.021 0.000 1.381 648 I HN 0.458 nan 8.210 nan 0.000 0.462 649 V N 6.369 126.355 119.914 0.120 0.000 2.656 649 V HA 0.486 3.956 4.120 -1.083 0.000 0.307 649 V C -0.973 175.164 176.094 0.073 0.000 1.051 649 V CA -0.423 61.944 62.300 0.111 0.000 0.893 649 V CB 2.065 34.033 31.823 0.241 0.000 0.999 649 V HN 0.799 nan 8.190 nan 0.000 0.426 650 D N 5.317 125.738 120.400 0.034 0.000 2.344 650 D HA 0.074 4.064 4.640 -1.083 0.000 0.244 650 D C 1.033 177.322 176.300 -0.018 0.000 1.134 650 D CA -0.106 53.895 54.000 0.002 0.000 0.930 650 D CB 0.712 41.482 40.800 -0.050 0.000 1.175 650 D HN 0.814 nan 8.370 nan 0.000 0.437 651 H N 0.446 119.438 119.070 -0.129 0.000 2.456 651 H HA -0.159 3.747 4.556 -1.084 0.000 0.296 651 H C 1.280 176.506 175.328 -0.169 0.000 1.079 651 H CA 1.215 57.155 56.048 -0.180 0.000 1.322 651 H CB -0.647 28.947 29.762 -0.280 0.000 1.388 651 H HN 0.520 nan 8.280 nan 0.000 0.538 652 H N 0.810 119.673 119.070 -0.344 0.000 2.299 652 H HA -0.085 3.822 4.556 -1.083 0.000 0.302 652 H C 2.540 177.843 175.328 -0.041 0.000 1.078 652 H CA 1.562 57.505 56.048 -0.174 0.000 1.323 652 H CB -0.286 29.335 29.762 -0.235 0.000 1.381 652 H HN 0.424 nan 8.280 nan 0.000 0.498 653 S N 0.600 116.348 115.700 0.080 0.000 2.382 653 S HA -0.095 3.725 4.470 -1.083 0.000 0.228 653 S C 2.402 177.069 174.600 0.111 0.000 1.027 653 S CA 1.080 59.331 58.200 0.085 0.000 0.991 653 S CB -0.266 62.973 63.200 0.066 0.000 0.823 653 S HN 0.455 nan 8.310 nan 0.000 0.469 654 A N 0.948 123.836 122.820 0.113 0.000 1.930 654 A HA -0.045 3.625 4.320 -1.083 0.000 0.217 654 A C 2.468 180.153 177.584 0.168 0.000 1.175 654 A CA 2.234 54.360 52.037 0.148 0.000 0.627 654 A CB -1.548 17.532 19.000 0.133 0.000 0.815 654 A HN 0.784 nan 8.150 nan 0.000 0.443 655 T N -2.010 112.629 114.554 0.140 0.000 2.857 655 T HA -0.117 3.583 4.350 -1.083 0.000 0.266 655 T C 1.755 176.586 174.700 0.218 0.000 1.048 655 T CA 1.320 63.525 62.100 0.176 0.000 1.139 655 T CB -0.326 68.616 68.868 0.123 0.000 0.874 655 T HN 0.613 nan 8.240 nan 0.000 0.455 656 E N 1.276 121.577 120.200 0.168 0.000 2.058 656 E HA -0.157 3.543 4.350 -1.083 0.000 0.194 656 E C 2.315 179.004 176.600 0.148 0.000 0.997 656 E CA 1.384 57.870 56.400 0.145 0.000 0.801 656 E CB -0.244 29.522 29.700 0.111 0.000 0.746 656 E HN 0.521 nan 8.360 nan 0.000 0.450 657 S N 0.180 115.976 115.700 0.161 0.000 2.368 657 S HA -0.157 3.663 4.470 -1.083 0.000 0.225 657 S C 1.510 176.222 174.600 0.186 0.000 1.030 657 S CA 1.145 59.440 58.200 0.157 0.000 0.999 657 S CB -0.455 62.846 63.200 0.167 0.000 0.844 657 S HN 0.377 nan 8.310 nan 0.000 0.459 658 F N 2.301 122.320 119.950 0.115 0.000 2.171 658 F HA -0.084 3.793 4.527 -1.083 0.000 0.300 658 F C 1.846 177.745 175.800 0.166 0.000 1.090 658 F CA 0.921 59.009 58.000 0.145 0.000 1.293 658 F CB -0.236 38.830 39.000 0.110 0.000 1.013 658 F HN 0.097 nan 8.300 nan 0.000 0.486 659 I N 0.570 121.205 120.570 0.108 0.000 2.226 659 I HA -0.299 3.221 4.170 -1.083 0.000 0.245 659 I C 2.429 178.522 176.117 -0.039 0.000 1.100 659 I CA 1.495 62.815 61.300 0.032 0.000 1.374 659 I CB -1.330 36.738 38.000 0.114 0.000 1.057 659 I HN 0.203 nan 8.210 nan 0.000 0.413 660 K N 0.176 120.583 120.400 0.012 0.000 2.057 660 K HA -0.275 3.395 4.320 -1.083 0.000 0.207 660 K C 2.356 178.947 176.600 -0.014 0.000 1.049 660 K CA 1.739 58.033 56.287 0.013 0.000 0.931 660 K CB -0.239 32.289 32.500 0.048 0.000 0.714 660 K HN 0.292 nan 8.250 nan 0.000 0.440 661 H N 0.372 119.358 119.070 -0.140 0.000 2.321 661 H HA -0.065 3.841 4.556 -1.083 0.000 0.300 661 H C 2.030 177.218 175.328 -0.234 0.000 1.087 661 H CA 2.268 58.208 56.048 -0.180 0.000 1.319 661 H CB -0.101 29.523 29.762 -0.231 0.000 1.379 661 H HN 0.143 nan 8.280 nan 0.000 0.501 662 M N 0.140 119.462 119.600 -0.464 0.000 2.082 662 M HA -0.203 3.627 4.480 -1.083 0.000 0.258 662 M C 2.101 178.368 176.300 -0.054 0.000 1.069 662 M CA 2.257 57.358 55.300 -0.331 0.000 1.102 662 M CB -0.122 32.336 32.600 -0.237 0.000 1.336 662 M HN 0.493 nan 8.290 nan 0.000 0.404 663 E N -0.201 119.963 120.200 -0.061 0.000 2.077 663 E HA -0.187 3.513 4.350 -1.083 0.000 0.193 663 E C 1.689 178.287 176.600 -0.005 0.000 0.989 663 E CA 1.110 57.509 56.400 -0.002 0.000 0.800 663 E CB -0.266 29.420 29.700 -0.023 0.000 0.746 663 E HN 0.531 nan 8.360 nan 0.000 0.452 664 N N 1.095 119.754 118.700 -0.068 0.000 2.058 664 N HA -0.160 3.930 4.740 -1.083 0.000 0.191 664 N C 1.705 177.151 175.510 -0.107 0.000 1.037 664 N CA 0.983 53.995 53.050 -0.064 0.000 0.848 664 N CB -0.253 38.206 38.487 -0.047 0.000 1.021 664 N HN 0.161 nan 8.380 nan 0.000 0.422 665 E N 0.371 120.419 120.200 -0.253 0.000 2.085 665 E HA -0.162 3.538 4.350 -1.083 0.000 0.194 665 E C 2.005 178.462 176.600 -0.240 0.000 0.994 665 E CA 0.865 57.076 56.400 -0.316 0.000 0.801 665 E CB -0.497 28.883 29.700 -0.533 0.000 0.743 665 E HN 0.502 nan 8.360 nan 0.000 0.453 666 Y N 1.258 121.471 120.300 -0.146 0.000 2.181 666 Y HA -0.211 3.689 4.550 -1.083 0.000 0.288 666 Y C 2.658 178.527 175.900 -0.052 0.000 1.146 666 Y CA 2.150 60.204 58.100 -0.076 0.000 1.164 666 Y CB -0.115 38.311 38.460 -0.058 0.000 0.982 666 Y HN 0.111 nan 8.280 nan 0.000 0.515 667 R N -1.674 118.872 120.500 0.077 0.000 2.161 667 R HA 0.001 3.691 4.340 -1.083 0.000 0.213 667 R C 1.520 177.821 176.300 0.001 0.000 1.055 667 R CA 1.618 57.742 56.100 0.040 0.000 0.996 667 R CB -1.052 29.267 30.300 0.032 0.000 0.901 667 R HN 0.221 nan 8.270 nan 0.000 0.456 668 C N -0.333 118.953 119.300 -0.023 0.000 2.799 668 C HA 0.404 4.214 4.460 -1.083 0.000 0.267 668 C C 1.915 176.877 174.990 -0.047 0.000 1.257 668 C CA -0.375 58.630 59.018 -0.023 0.000 1.702 668 C CB -0.585 27.152 27.740 -0.005 0.000 1.934 668 C HN 0.565 nan 8.230 nan 0.000 0.594 669 R N -0.370 120.076 120.500 -0.091 0.000 2.612 669 R HA 0.245 3.935 4.340 -1.083 0.000 0.260 669 R C 1.253 177.467 176.300 -0.142 0.000 0.943 669 R CA 0.925 56.954 56.100 -0.118 0.000 1.036 669 R CB 0.533 30.732 30.300 -0.168 0.000 1.520 669 R HN 0.338 nan 8.270 nan 0.000 0.563 670 G N 0.289 108.999 108.800 -0.149 0.000 2.132 670 G HA2 -0.114 3.196 3.960 -1.083 0.000 0.228 670 G HA3 -0.114 3.196 3.960 -1.083 0.000 0.228 670 G C 0.122 174.828 174.900 -0.324 0.000 1.000 670 G CA 0.166 45.182 45.100 -0.140 0.000 0.693 670 G HN 0.823 nan 8.290 nan 0.000 0.515 671 G N -2.418 105.976 108.800 -0.677 0.000 2.356 671 G HA2 0.532 3.842 3.960 -1.083 0.000 0.300 671 G HA3 0.532 3.842 3.960 -1.083 0.000 0.300 671 G C -0.799 173.634 174.900 -0.778 0.000 1.331 671 G CA 0.446 44.868 45.100 -1.131 0.000 0.905 671 G HN 1.944 nan 8.290 nan 0.000 0.587 672 C N 2.098 121.088 119.300 -0.516 0.000 3.044 672 C HA 0.613 4.423 4.460 -1.083 0.000 0.382 672 C C -2.562 172.344 174.990 -0.140 0.000 1.071 672 C CA -0.959 57.906 59.018 -0.254 0.000 1.296 672 C CB 0.916 28.516 27.740 -0.233 0.000 1.730 672 C HN 0.733 nan 8.230 nan 0.000 0.513 673 P HA 0.394 nan 4.420 nan 0.000 0.267 673 P C -0.583 176.596 177.300 -0.201 0.000 1.209 673 P CA 0.656 63.355 63.100 -0.669 0.000 0.763 673 P CB 1.081 32.190 31.700 -0.985 0.000 0.816 674 A N 2.775 125.546 122.820 -0.082 0.000 2.455 674 A HA 0.425 4.095 4.320 -1.083 0.000 0.300 674 A C -0.998 176.627 177.584 0.069 0.000 1.040 674 A CA -0.563 51.522 52.037 0.080 0.000 0.697 674 A CB 1.327 20.509 19.000 0.303 0.000 1.265 674 A HN 0.448 nan 8.150 nan 0.000 0.407 675 D N 1.934 122.366 120.400 0.053 0.000 2.467 675 D HA 0.132 4.122 4.640 -1.083 0.000 0.220 675 D C 0.786 177.208 176.300 0.205 0.000 1.103 675 D CA -0.523 53.543 54.000 0.109 0.000 0.886 675 D CB 0.258 41.077 40.800 0.032 0.000 1.025 675 D HN 0.598 nan 8.370 nan 0.000 0.514 676 W N 3.867 125.199 121.300 0.052 0.000 2.321 676 W HA -0.281 3.729 4.660 -1.083 0.000 0.306 676 W C 1.669 178.224 176.519 0.060 0.000 1.217 676 W CA 1.254 58.622 57.345 0.039 0.000 1.257 676 W CB 0.048 29.512 29.460 0.006 0.000 1.145 676 W HN 0.292 nan 8.180 nan 0.000 0.509 677 V N -0.496 119.717 119.914 0.498 0.000 2.380 677 V HA -0.327 3.143 4.120 -1.083 0.000 0.251 677 V C 1.558 177.768 176.094 0.193 0.000 1.063 677 V CA 2.156 64.690 62.300 0.390 0.000 1.055 677 V CB -0.957 31.102 31.823 0.392 0.000 0.657 677 V HN 0.321 nan 8.190 nan 0.000 0.455 678 W N -1.375 119.913 121.300 -0.021 0.000 2.630 678 W HA 0.232 4.242 4.660 -1.085 0.000 0.271 678 W C 2.189 178.603 176.519 -0.175 0.000 1.244 678 W CA -0.047 57.254 57.345 -0.074 0.000 1.353 678 W CB -0.098 29.338 29.460 -0.039 0.000 1.080 678 W HN 0.077 nan 8.180 nan 0.000 0.594 679 I N -0.006 120.538 120.570 -0.042 0.000 2.252 679 I HA -0.101 3.419 4.170 -1.083 0.000 0.245 679 I C 0.689 176.610 176.117 -0.327 0.000 1.102 679 I CA 0.850 61.995 61.300 -0.258 0.000 1.385 679 I CB -1.653 36.114 38.000 -0.388 0.000 1.064 679 I HN -0.410 nan 8.210 nan 0.000 0.414 680 V N 3.976 123.600 119.914 -0.482 0.000 2.485 680 V HA 0.063 3.533 4.120 -1.083 0.000 0.287 680 V C -1.889 174.023 176.094 -0.304 0.000 1.022 680 V CA -1.046 60.957 62.300 -0.496 0.000 1.067 680 V CB -0.097 31.184 31.823 -0.904 0.000 0.967 680 V HN 0.135 nan 8.190 nan 0.000 0.479 681 P HA 0.101 nan 4.420 nan 0.000 0.266 681 P C -2.042 175.121 177.300 -0.228 0.000 1.193 681 P CA -0.904 62.067 63.100 -0.215 0.000 0.770 681 P CB -0.019 31.562 31.700 -0.199 0.000 0.836 682 P HA -0.004 nan 4.420 nan 0.000 0.239 682 P C 0.082 177.262 177.300 -0.199 0.000 1.184 682 P CA 1.148 64.123 63.100 -0.208 0.000 0.760 682 P CB -0.174 31.399 31.700 -0.211 0.000 0.884 683 M N -5.498 113.950 119.600 -0.254 0.000 2.520 683 M HA 0.530 4.360 4.480 -1.083 0.000 0.283 683 M C -0.393 175.777 176.300 -0.216 0.000 1.237 683 M CA -0.658 54.502 55.300 -0.232 0.000 0.885 683 M CB 1.908 34.340 32.600 -0.280 0.000 1.727 683 M HN -0.364 nan 8.290 nan 0.000 0.468 684 S N 0.779 116.407 115.700 -0.120 0.000 3.533 684 S HA -0.192 3.628 4.470 -1.083 0.000 0.347 684 S C 1.139 175.696 174.600 -0.072 0.000 1.101 684 S CA 0.993 59.164 58.200 -0.049 0.000 1.009 684 S CB -1.967 61.281 63.200 0.079 0.000 0.916 684 S HN 1.231 nan 8.310 nan 0.000 0.496 685 G N 2.315 111.042 108.800 -0.122 0.000 2.681 685 G HA2 -0.381 2.929 3.960 -1.083 0.000 0.220 685 G HA3 -0.381 2.929 3.960 -1.083 0.000 0.220 685 G C 1.488 176.246 174.900 -0.237 0.000 1.210 685 G CA 1.803 46.834 45.100 -0.115 0.000 0.783 685 G HN 1.330 nan 8.290 nan 0.000 0.609 686 S N 0.818 116.104 115.700 -0.690 0.000 2.507 686 S HA 0.011 3.831 4.470 -1.083 0.000 0.235 686 S C 2.180 176.729 174.600 -0.085 0.000 0.988 686 S CA 1.122 58.776 58.200 -0.911 0.000 0.944 686 S CB -0.442 62.023 63.200 -1.226 0.000 0.762 686 S HN 0.780 nan 8.310 nan 0.000 0.526 687 I N 0.590 121.164 120.570 0.007 0.000 3.793 687 I HA 0.208 3.728 4.170 -1.083 0.000 0.315 687 I C 0.550 176.803 176.117 0.226 0.000 1.275 687 I CA -0.147 61.237 61.300 0.141 0.000 1.214 687 I CB -0.738 37.342 38.000 0.133 0.000 1.018 687 I HN 0.228 nan 8.210 nan 0.000 0.439 688 T N -1.290 113.391 114.554 0.211 0.000 2.902 688 T HA 0.430 4.130 4.350 -1.083 0.000 0.283 688 T C -1.475 173.397 174.700 0.286 0.000 1.009 688 T CA -1.877 60.361 62.100 0.230 0.000 1.051 688 T CB 1.711 70.663 68.868 0.140 0.000 0.999 688 T HN -0.088 nan 8.240 nan 0.000 0.474 689 P HA -0.096 nan 4.420 nan 0.000 0.218 689 P C 1.860 179.363 177.300 0.337 0.000 1.149 689 P CA 1.104 64.397 63.100 0.321 0.000 0.817 689 P CB -0.378 31.457 31.700 0.224 0.000 0.785 690 V N -3.233 116.825 119.914 0.240 0.000 2.568 690 V HA -0.233 3.237 4.120 -1.083 0.000 0.253 690 V C 2.392 178.573 176.094 0.144 0.000 1.072 690 V CA 1.467 63.874 62.300 0.177 0.000 1.084 690 V CB -2.338 29.508 31.823 0.039 0.000 0.676 690 V HN -0.101 nan 8.190 nan 0.000 0.469 691 F N 1.740 121.682 119.950 -0.013 0.000 2.161 691 F HA -0.182 3.695 4.527 -1.084 0.000 0.300 691 F C 2.473 178.425 175.800 0.253 0.000 1.089 691 F CA 2.314 60.333 58.000 0.032 0.000 1.282 691 F CB -0.303 38.604 39.000 -0.156 0.000 1.010 691 F HN 0.271 nan 8.300 nan 0.000 0.485 692 H N -1.060 118.325 119.070 0.525 0.000 2.539 692 H HA 0.084 3.990 4.556 -1.083 0.000 0.267 692 H C 0.355 175.915 175.328 0.387 0.000 0.982 692 H CA 0.251 56.562 56.048 0.438 0.000 1.146 692 H CB -0.145 29.869 29.762 0.419 0.000 1.382 692 H HN 0.255 nan 8.280 nan 0.000 0.577 693 Q N 2.191 122.260 119.800 0.448 0.000 2.331 693 Q HA 0.117 3.807 4.340 -1.083 0.000 0.257 693 Q C -0.506 175.724 176.000 0.383 0.000 0.957 693 Q CA -0.322 55.698 55.803 0.363 0.000 0.923 693 Q CB 0.568 29.493 28.738 0.311 0.000 1.212 693 Q HN 0.243 nan 8.270 nan 0.000 0.443 694 E N 3.784 124.154 120.200 0.284 0.000 2.392 694 E HA 0.187 3.887 4.350 -1.083 0.000 0.264 694 E C -0.470 176.265 176.600 0.225 0.000 1.024 694 E CA 0.420 56.947 56.400 0.212 0.000 0.903 694 E CB 0.726 30.534 29.700 0.181 0.000 0.963 694 E HN 0.606 nan 8.360 nan 0.000 0.432 695 M N 2.550 122.286 119.600 0.227 0.000 2.501 695 M HA 0.385 4.215 4.480 -1.083 0.000 0.293 695 M C -1.033 175.379 176.300 0.188 0.000 1.192 695 M CA -0.655 54.796 55.300 0.252 0.000 0.886 695 M CB 1.792 34.593 32.600 0.334 0.000 1.710 695 M HN 0.227 nan 8.290 nan 0.000 0.457 696 L N 1.984 123.329 121.223 0.203 0.000 2.307 696 L HA 0.520 4.210 4.340 -1.083 0.000 0.284 696 L C -0.423 176.514 176.870 0.113 0.000 1.023 696 L CA -0.407 54.549 54.840 0.193 0.000 0.810 696 L CB 1.528 43.758 42.059 0.285 0.000 1.231 696 L HN 0.729 nan 8.230 nan 0.000 0.423 697 N N 2.757 121.514 118.700 0.096 0.000 2.362 697 N HA 0.591 4.681 4.740 -1.083 0.000 0.298 697 N C -1.776 173.780 175.510 0.076 0.000 1.048 697 N CA -0.403 52.626 53.050 -0.035 0.000 0.858 697 N CB 1.583 40.078 38.487 0.015 0.000 1.218 697 N HN 0.485 nan 8.380 nan 0.000 0.488 698 Y N -0.436 119.879 120.300 0.024 0.000 2.641 698 Y HA 0.419 4.319 4.550 -1.083 0.000 0.333 698 Y C -1.428 174.472 175.900 -0.001 0.000 1.174 698 Y CA -1.320 56.790 58.100 0.017 0.000 1.057 698 Y CB 0.633 39.115 38.460 0.037 0.000 1.322 698 Y HN 0.241 nan 8.280 nan 0.000 0.457 699 R N 2.409 123.012 120.500 0.173 0.000 2.312 699 R HA 0.739 4.429 4.340 -1.083 0.000 0.311 699 R C -1.293 175.078 176.300 0.118 0.000 1.004 699 R CA -0.716 55.430 56.100 0.076 0.000 0.902 699 R CB 1.356 31.676 30.300 0.033 0.000 1.073 699 R HN 0.694 nan 8.270 nan 0.000 0.457 700 L N 1.475 122.737 121.223 0.065 0.000 2.370 700 L HA 0.518 4.208 4.340 -1.083 0.000 0.266 700 L C 0.236 177.112 176.870 0.011 0.000 1.002 700 L CA -0.925 53.951 54.840 0.061 0.000 0.818 700 L CB 2.490 44.595 42.059 0.076 0.000 1.325 700 L HN 0.703 nan 8.230 nan 0.000 0.418 701 T N -1.176 113.390 114.554 0.020 0.000 2.918 701 T HA 0.625 4.325 4.350 -1.083 0.000 0.286 701 T C -2.681 172.047 174.700 0.046 0.000 1.026 701 T CA -2.241 59.860 62.100 0.000 0.000 1.031 701 T CB 1.701 70.572 68.868 0.005 0.000 1.046 701 T HN 0.177 nan 8.240 nan 0.000 0.479 702 P HA 0.305 nan 4.420 nan 0.000 0.269 702 P C -0.546 176.660 177.300 -0.156 0.000 1.217 702 P CA -0.165 62.876 63.100 -0.098 0.000 0.783 702 P CB 0.478 32.098 31.700 -0.133 0.000 0.898 703 S N 0.244 115.802 115.700 -0.238 0.000 2.607 703 S HA 0.658 4.478 4.470 -1.083 0.000 0.273 703 S C -1.385 172.988 174.600 -0.379 0.000 1.148 703 S CA -0.816 57.233 58.200 -0.251 0.000 0.833 703 S CB 0.785 63.909 63.200 -0.126 0.000 1.130 703 S HN 0.130 nan 8.310 nan 0.000 0.470 704 F N 1.256 121.136 119.950 -0.117 0.000 2.420 704 F HA 0.627 4.504 4.527 -1.085 0.000 0.342 704 F C 0.801 176.494 175.800 -0.179 0.000 1.113 704 F CA -0.266 57.663 58.000 -0.118 0.000 1.059 704 F CB 1.506 40.417 39.000 -0.148 0.000 1.128 704 F HN 0.522 nan 8.300 nan 0.000 0.475 705 E N 2.178 122.394 120.200 0.026 0.000 2.359 705 E HA 0.296 3.996 4.350 -1.083 0.000 0.266 705 E C -1.268 175.293 176.600 -0.065 0.000 0.920 705 E CA -0.886 55.452 56.400 -0.103 0.000 0.788 705 E CB 2.153 31.829 29.700 -0.039 0.000 1.279 705 E HN 0.501 nan 8.360 nan 0.000 0.438 706 Y N 0.790 121.096 120.300 0.009 0.000 2.300 706 Y HA 0.190 4.089 4.550 -1.085 0.000 0.328 706 Y C 1.006 176.891 175.900 -0.026 0.000 1.270 706 Y CA -0.244 57.849 58.100 -0.012 0.000 1.352 706 Y CB 1.132 39.575 38.460 -0.029 0.000 1.286 706 Y HN 0.306 nan 8.280 nan 0.000 0.536 707 Q N 0.969 120.848 119.800 0.132 0.000 2.435 707 Q HA 0.522 4.212 4.340 -1.083 0.000 0.282 707 Q C -3.148 172.803 176.000 -0.081 0.000 1.020 707 Q CA -2.398 53.413 55.803 0.014 0.000 0.820 707 Q CB 1.705 30.442 28.738 -0.002 0.000 1.436 707 Q HN 0.304 nan 8.270 nan 0.000 0.395 708 P HA 0.059 nan 4.420 nan 0.000 0.265 708 P C -0.962 176.105 177.300 -0.387 0.000 1.187 708 P CA 0.085 63.053 63.100 -0.220 0.000 0.766 708 P CB 0.350 31.941 31.700 -0.182 0.000 0.820 709 D N 3.811 123.866 120.400 -0.574 0.000 2.458 709 D HA -0.019 3.971 4.640 -1.083 0.000 0.243 709 D C -0.989 174.648 176.300 -1.105 0.000 1.146 709 D CA -1.167 52.190 54.000 -1.071 0.000 0.877 709 D CB 0.530 40.318 40.800 -1.687 0.000 1.176 709 D HN 0.263 nan 8.370 nan 0.000 0.461 710 P HA -0.168 nan 4.420 nan 0.000 0.216 710 P C 1.389 178.164 177.300 -0.874 0.000 1.153 710 P CA 1.303 63.811 63.100 -0.986 0.000 0.858 710 P CB -0.227 30.666 31.700 -1.345 0.000 0.789 711 W N 0.808 121.570 121.300 -0.897 0.000 2.560 711 W HA 0.021 4.027 4.660 -1.090 0.000 0.252 711 W C 0.916 177.424 176.519 -0.019 0.000 1.242 711 W CA 0.425 57.566 57.345 -0.341 0.000 1.242 711 W CB -2.043 27.376 29.460 -0.070 0.000 1.136 711 W HN -0.103 nan 8.180 nan 0.000 0.625 712 N N -0.141 118.457 118.700 -0.170 0.000 2.203 712 N HA 0.072 4.162 4.740 -1.083 0.000 0.207 712 N C 0.488 175.980 175.510 -0.029 0.000 1.130 712 N CA 0.950 53.989 53.050 -0.018 0.000 0.861 712 N CB 0.595 39.017 38.487 -0.108 0.000 1.005 712 N HN 0.215 nan 8.380 nan 0.000 0.507 713 T N -1.848 112.674 114.554 -0.053 0.000 3.028 713 T HA 0.008 3.708 4.350 -1.083 0.000 0.262 713 T C 0.056 174.787 174.700 0.052 0.000 0.916 713 T CA -0.257 61.829 62.100 -0.022 0.000 0.873 713 T CB 0.571 69.386 68.868 -0.088 0.000 1.232 713 T HN 0.178 nan 8.240 nan 0.000 0.529 714 H N 3.330 122.379 119.070 -0.034 0.000 2.803 714 H HA 0.385 4.294 4.556 -1.080 0.000 0.330 714 H C -0.040 175.299 175.328 0.017 0.000 1.057 714 H CA -0.477 55.545 56.048 -0.044 0.000 1.458 714 H CB 0.567 30.286 29.762 -0.072 0.000 1.470 714 H HN 0.060 nan 8.280 nan 0.000 0.560 715 V N 4.070 123.691 119.914 -0.488 0.000 2.270 715 V HA 0.248 3.718 4.120 -1.083 0.000 0.263 715 V C -0.082 175.643 176.094 -0.615 0.000 1.066 715 V CA -1.168 60.937 62.300 -0.325 0.000 0.857 715 V CB -1.072 30.671 31.823 -0.133 0.000 1.099 715 V HN 0.608 nan 8.190 nan 0.000 0.476 716 W N 0.000 120.962 121.300 -0.563 0.000 2.388 716 W HA 0.000 4.007 4.660 -1.088 0.000 0.303 716 W CA 0.000 57.156 57.345 -0.315 0.000 1.226 716 W CB 0.000 29.418 29.460 -0.070 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535