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 3jx5_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIVLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRNY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.595 176.300 0.492 0.000 0.893 299 R CA 0.000 56.225 56.100 0.209 0.000 0.921 299 R CB 0.000 30.343 30.300 0.073 0.000 0.687 300 F N 2.796 122.817 119.950 0.118 0.000 2.418 300 F HA 0.497 4.680 4.527 -0.573 0.000 0.341 300 F C 0.286 176.143 175.800 0.096 0.000 1.120 300 F CA -0.190 57.897 58.000 0.144 0.000 1.232 300 F CB 0.563 39.603 39.000 0.067 0.000 1.175 300 F HN 0.048 nan 8.300 nan 0.000 0.569 301 L N 2.092 123.471 121.223 0.261 0.000 2.422 301 L HA 0.444 4.440 4.340 -0.574 0.000 0.264 301 L C -0.634 176.289 176.870 0.088 0.000 0.984 301 L CA -0.940 53.956 54.840 0.093 0.000 0.819 301 L CB 2.663 44.674 42.059 -0.080 0.000 1.330 301 L HN 0.466 nan 8.230 nan 0.000 0.410 302 K N 1.747 122.177 120.400 0.050 0.000 2.138 302 K HA 0.704 4.680 4.320 -0.574 0.000 0.263 302 K C -0.947 175.650 176.600 -0.006 0.000 0.965 302 K CA -0.653 55.642 56.287 0.013 0.000 0.868 302 K CB 2.246 34.743 32.500 -0.005 0.000 1.083 302 K HN 0.388 nan 8.250 nan 0.000 0.443 303 V N -0.787 119.090 119.914 -0.062 0.000 2.656 303 V HA 0.561 4.337 4.120 -0.574 0.000 0.307 303 V C -0.825 175.187 176.094 -0.135 0.000 1.051 303 V CA -0.950 61.312 62.300 -0.063 0.000 0.893 303 V CB 1.586 33.379 31.823 -0.051 0.000 0.999 303 V HN 0.713 nan 8.190 nan 0.000 0.426 304 K N 3.328 123.653 120.400 -0.126 0.000 2.270 304 K HA 0.437 4.413 4.320 -0.574 0.000 0.255 304 K C -0.746 175.731 176.600 -0.204 0.000 0.936 304 K CA -0.671 55.447 56.287 -0.282 0.000 0.809 304 K CB 1.669 33.826 32.500 -0.572 0.000 1.131 304 K HN 0.913 nan 8.250 nan 0.000 0.427 305 N N 3.691 122.283 118.700 -0.180 0.000 2.434 305 N HA 0.085 4.481 4.740 -0.574 0.000 0.272 305 N C -0.403 175.055 175.510 -0.087 0.000 1.040 305 N CA -0.220 52.823 53.050 -0.011 0.000 0.956 305 N CB 0.534 39.036 38.487 0.025 0.000 1.108 305 N HN 0.661 nan 8.380 nan 0.000 0.481 306 W N 1.937 123.314 121.300 0.129 0.000 3.290 306 W HA 0.233 4.548 4.660 -0.574 0.000 0.287 306 W C 1.909 178.468 176.519 0.067 0.000 1.288 306 W CA -0.347 57.063 57.345 0.109 0.000 1.725 306 W CB 0.508 30.058 29.460 0.150 0.000 1.103 306 W HN 0.643 nan 8.180 nan 0.000 0.670 307 E N -0.374 119.935 120.200 0.181 0.000 2.206 307 E HA -0.077 3.929 4.350 -0.574 0.000 0.195 307 E C 1.794 178.399 176.600 0.008 0.000 0.935 307 E CA 1.546 57.948 56.400 0.002 0.000 0.875 307 E CB 0.237 29.857 29.700 -0.134 0.000 0.841 307 E HN 0.192 nan 8.360 nan 0.000 0.477 308 T N -2.208 112.354 114.554 0.013 0.000 3.040 308 T HA 0.103 4.109 4.350 -0.574 0.000 0.250 308 T C 0.382 175.055 174.700 -0.045 0.000 1.058 308 T CA 0.417 62.509 62.100 -0.012 0.000 0.988 308 T CB 0.286 69.150 68.868 -0.006 0.000 0.993 308 T HN -0.023 nan 8.240 nan 0.000 0.519 309 D N 0.169 120.520 120.400 -0.081 0.000 3.006 309 D HA -0.133 4.163 4.640 -0.574 0.000 0.208 309 D C -0.038 176.166 176.300 -0.160 0.000 1.116 309 D CA 0.539 54.447 54.000 -0.154 0.000 0.998 309 D CB -1.887 38.845 40.800 -0.113 0.000 1.124 309 D HN 0.445 nan 8.370 nan 0.000 0.413 310 V N 0.715 120.557 119.914 -0.121 0.000 2.599 310 V HA 0.135 3.911 4.120 -0.574 0.000 0.300 310 V C 0.866 176.861 176.094 -0.164 0.000 1.034 310 V CA 0.064 62.292 62.300 -0.119 0.000 1.115 310 V CB 1.528 33.299 31.823 -0.087 0.000 0.934 310 V HN -0.034 nan 8.190 nan 0.000 0.485 311 V N 7.140 126.959 119.914 -0.158 0.000 2.448 311 V HA 0.525 4.301 4.120 -0.574 0.000 0.295 311 V C -0.157 175.835 176.094 -0.170 0.000 1.025 311 V CA -0.500 61.697 62.300 -0.172 0.000 0.859 311 V CB 1.609 33.342 31.823 -0.150 0.000 0.988 311 V HN 0.623 nan 8.190 nan 0.000 0.431 312 L N 3.337 124.419 121.223 -0.235 0.000 2.333 312 L HA 0.716 4.712 4.340 -0.574 0.000 0.269 312 L C -0.036 176.738 176.870 -0.161 0.000 1.010 312 L CA -0.467 54.194 54.840 -0.299 0.000 0.818 312 L CB 2.522 44.122 42.059 -0.765 0.000 1.306 312 L HN 0.534 nan 8.230 nan 0.000 0.430 313 T N -0.149 114.402 114.554 -0.005 0.000 2.770 313 T HA 0.218 4.224 4.350 -0.574 0.000 0.283 313 T C -0.840 174.004 174.700 0.240 0.000 0.988 313 T CA -0.476 61.679 62.100 0.091 0.000 0.957 313 T CB 1.359 70.251 68.868 0.041 0.000 0.930 313 T HN 0.431 nan 8.240 nan 0.000 0.443 314 D N 2.387 122.942 120.400 0.259 0.000 2.280 314 D HA 0.227 4.523 4.640 -0.574 0.000 0.236 314 D C 0.740 177.090 176.300 0.084 0.000 1.082 314 D CA -0.342 53.808 54.000 0.249 0.000 0.834 314 D CB 1.493 42.498 40.800 0.343 0.000 1.100 314 D HN 0.631 nan 8.370 nan 0.000 0.486 315 T N 1.062 115.536 114.554 -0.134 0.000 2.975 315 T HA -0.007 3.999 4.350 -0.574 0.000 0.257 315 T C 1.729 176.220 174.700 -0.347 0.000 1.003 315 T CA -0.278 61.613 62.100 -0.348 0.000 0.932 315 T CB 0.216 68.750 68.868 -0.557 0.000 1.087 315 T HN 0.237 nan 8.240 nan 0.000 0.512 316 L N 2.923 124.012 121.223 -0.223 0.000 2.291 316 L HA 0.010 4.006 4.340 -0.574 0.000 0.214 316 L C 2.536 179.208 176.870 -0.330 0.000 1.120 316 L CA 1.513 56.236 54.840 -0.196 0.000 0.799 316 L CB -0.748 41.267 42.059 -0.072 0.000 0.925 316 L HN 0.543 nan 8.230 nan 0.000 0.446 317 H N -1.336 117.362 119.070 -0.620 0.000 2.489 317 H HA -0.111 4.101 4.556 -0.574 0.000 0.293 317 H C 1.853 176.911 175.328 -0.451 0.000 1.066 317 H CA 1.446 56.860 56.048 -1.057 0.000 1.305 317 H CB -0.596 28.497 29.762 -1.114 0.000 1.386 317 H HN 0.423 nan 8.280 nan 0.000 0.551 318 L N 0.648 121.373 121.223 -0.831 0.000 2.217 318 L HA -0.052 3.944 4.340 -0.574 0.000 0.211 318 L C 2.024 178.756 176.870 -0.229 0.000 1.107 318 L CA 1.012 55.580 54.840 -0.453 0.000 0.783 318 L CB -0.216 41.601 42.059 -0.403 0.000 0.919 318 L HN 0.113 nan 8.230 nan 0.000 0.442 319 K N 0.107 120.383 120.400 -0.207 0.000 2.522 319 K HA 0.047 4.023 4.320 -0.574 0.000 0.194 319 K C 0.839 177.415 176.600 -0.040 0.000 1.026 319 K CA -0.098 56.130 56.287 -0.098 0.000 1.119 319 K CB 0.071 32.523 32.500 -0.080 0.000 0.856 319 K HN 0.205 nan 8.250 nan 0.000 0.513 320 S N -0.507 115.160 115.700 -0.056 0.000 2.584 320 S HA 0.129 4.255 4.470 -0.574 0.000 0.273 320 S C 0.745 175.369 174.600 0.040 0.000 1.311 320 S CA -0.315 57.911 58.200 0.043 0.000 1.034 320 S CB 1.723 64.959 63.200 0.060 0.000 0.939 320 S HN 0.092 nan 8.310 nan 0.000 0.513 321 T N 3.223 117.817 114.554 0.066 0.000 3.330 321 T HA 0.355 4.361 4.350 -0.574 0.000 0.240 321 T C 0.598 175.328 174.700 0.049 0.000 0.988 321 T CA -0.125 62.003 62.100 0.046 0.000 1.253 321 T CB -0.636 68.256 68.868 0.040 0.000 1.163 321 T HN 0.606 nan 8.240 nan 0.000 0.382 322 L N 1.954 123.209 121.223 0.052 0.000 2.461 322 L HA 0.329 4.325 4.340 -0.574 0.000 0.259 322 L C 0.332 177.235 176.870 0.056 0.000 1.248 322 L CA -0.090 54.777 54.840 0.045 0.000 0.823 322 L CB 0.111 42.191 42.059 0.035 0.000 1.111 322 L HN 0.335 nan 8.230 nan 0.000 0.516 323 E N -1.070 119.159 120.200 0.048 0.000 2.277 323 E HA 0.122 4.128 4.350 -0.574 0.000 0.274 323 E C 0.511 177.145 176.600 0.056 0.000 1.022 323 E CA 0.019 56.450 56.400 0.052 0.000 0.853 323 E CB 1.387 31.113 29.700 0.043 0.000 1.086 323 E HN 0.665 nan 8.360 nan 0.000 0.397 324 T N -0.618 113.975 114.554 0.064 0.000 3.054 324 T HA 0.194 4.200 4.350 -0.574 0.000 0.259 324 T C 1.453 176.188 174.700 0.058 0.000 1.092 324 T CA 0.396 62.535 62.100 0.066 0.000 1.121 324 T CB 0.142 69.057 68.868 0.078 0.000 0.912 324 T HN 0.734 nan 8.240 nan 0.000 0.489 325 G N 0.399 109.232 108.800 0.054 0.000 2.254 325 G HA2 -0.246 3.370 3.960 -0.574 0.000 0.225 325 G HA3 -0.246 3.370 3.960 -0.574 0.000 0.225 325 G C 0.327 175.259 174.900 0.053 0.000 1.003 325 G CA -0.194 44.938 45.100 0.052 0.000 0.622 325 G HN 0.742 nan 8.290 nan 0.000 0.507 326 C N 1.717 121.051 119.300 0.055 0.000 2.443 326 C HA 0.851 4.966 4.460 -0.574 0.000 0.369 326 C C 1.106 176.128 174.990 0.052 0.000 1.241 326 C CA 0.609 59.658 59.018 0.053 0.000 2.413 326 C CB 0.918 28.688 27.740 0.050 0.000 2.451 326 C HN 0.998 nan 8.230 nan 0.000 0.595 327 T N -1.179 113.409 114.554 0.055 0.000 2.742 327 T HA 0.385 4.391 4.350 -0.574 0.000 0.282 327 T C 0.431 175.149 174.700 0.031 0.000 1.025 327 T CA -0.472 61.664 62.100 0.061 0.000 1.020 327 T CB 0.954 69.882 68.868 0.100 0.000 1.317 327 T HN 0.549 nan 8.240 nan 0.000 0.538 328 E N -0.297 119.902 120.200 -0.002 0.000 2.265 328 E HA -0.068 3.938 4.350 -0.574 0.000 0.196 328 E C 1.630 178.098 176.600 -0.219 0.000 0.996 328 E CA 1.291 57.614 56.400 -0.128 0.000 0.832 328 E CB -0.192 29.378 29.700 -0.217 0.000 0.756 328 E HN 0.585 nan 8.360 nan 0.000 0.491 329 H N -1.215 117.861 119.070 0.010 0.000 2.553 329 H HA 0.345 4.557 4.556 -0.574 0.000 0.276 329 H C 0.244 175.577 175.328 0.008 0.000 0.979 329 H CA 0.284 56.337 56.048 0.008 0.000 1.268 329 H CB 0.973 30.740 29.762 0.009 0.000 1.450 329 H HN 0.105 nan 8.280 nan 0.000 0.527 330 I N 0.507 121.145 120.570 0.112 0.000 2.607 330 I HA 0.176 4.002 4.170 -0.574 0.000 0.290 330 I C -1.074 175.071 176.117 0.048 0.000 1.129 330 I CA -0.654 60.688 61.300 0.071 0.000 1.042 330 I CB 2.122 40.165 38.000 0.071 0.000 1.242 330 I HN 0.013 nan 8.210 nan 0.000 0.421 331 C N 7.655 126.975 119.300 0.034 0.000 2.307 331 C HA 0.523 4.639 4.460 -0.574 0.000 0.340 331 C C 0.861 175.876 174.990 0.040 0.000 1.275 331 C CA -0.460 58.577 59.018 0.031 0.000 1.811 331 C CB 0.374 28.123 27.740 0.015 0.000 2.372 331 C HN 0.870 nan 8.230 nan 0.000 0.531 332 M N 4.655 124.285 119.600 0.050 0.000 2.484 332 M HA 0.182 4.318 4.480 -0.574 0.000 0.307 332 M C 1.938 178.285 176.300 0.077 0.000 1.149 332 M CA 0.171 55.507 55.300 0.060 0.000 0.972 332 M CB 0.057 32.692 32.600 0.058 0.000 1.400 332 M HN 1.025 nan 8.290 nan 0.000 0.508 333 G N 1.515 110.361 108.800 0.077 0.000 2.545 333 G HA2 -0.297 3.319 3.960 -0.574 0.000 0.222 333 G HA3 -0.297 3.319 3.960 -0.574 0.000 0.222 333 G C 1.528 176.519 174.900 0.151 0.000 1.126 333 G CA 1.817 46.980 45.100 0.106 0.000 0.754 333 G HN 0.587 nan 8.290 nan 0.000 0.583 334 S N -0.227 115.550 115.700 0.128 0.000 2.558 334 S HA 0.273 4.399 4.470 -0.574 0.000 0.217 334 S C 0.931 175.628 174.600 0.161 0.000 0.975 334 S CA -0.508 57.784 58.200 0.153 0.000 0.912 334 S CB 0.038 63.301 63.200 0.105 0.000 0.776 334 S HN 0.105 nan 8.310 nan 0.000 0.526 335 I N 2.903 123.554 120.570 0.135 0.000 2.598 335 I HA 0.090 3.916 4.170 -0.574 0.000 0.284 335 I C 1.657 177.872 176.117 0.163 0.000 1.140 335 I CA -0.156 61.217 61.300 0.121 0.000 1.420 335 I CB 0.203 38.252 38.000 0.083 0.000 1.387 335 I HN 0.025 nan 8.210 nan 0.000 0.553 336 V N 7.416 127.429 119.914 0.165 0.000 2.343 336 V HA -0.149 3.627 4.120 -0.574 0.000 0.247 336 V C 1.021 177.156 176.094 0.068 0.000 1.051 336 V CA 1.503 63.923 62.300 0.201 0.000 1.036 336 V CB -0.334 31.596 31.823 0.178 0.000 0.654 336 V HN 0.580 nan 8.190 nan 0.000 0.451 337 L N 1.358 122.593 121.223 0.019 0.000 2.454 337 L HA 0.477 4.473 4.340 -0.574 0.000 0.258 337 L C -2.397 174.493 176.870 0.035 0.000 1.025 337 L CA -1.277 53.564 54.840 0.001 0.000 0.901 337 L CB 0.826 42.838 42.059 -0.078 0.000 1.210 337 L HN 0.163 nan 8.230 nan 0.000 0.457 351 K N 0.442 120.862 120.400 0.033 0.000 2.074 351 K HA -0.185 3.791 4.320 -0.574 0.000 0.209 351 K C 0.954 177.591 176.600 0.061 0.000 1.048 351 K CA 2.192 58.503 56.287 0.040 0.000 0.926 351 K CB -0.289 32.218 32.500 0.011 0.000 0.713 351 K HN 0.507 nan 8.250 nan 0.000 0.444 352 D N 0.655 121.084 120.400 0.050 0.000 2.224 352 D HA -0.108 4.188 4.640 -0.574 0.000 0.205 352 D C 1.837 178.180 176.300 0.071 0.000 0.965 352 D CA 0.999 55.035 54.000 0.059 0.000 0.852 352 D CB -0.015 40.808 40.800 0.038 0.000 0.947 352 D HN 0.329 nan 8.370 nan 0.000 0.494 353 Q N -0.597 119.241 119.800 0.063 0.000 2.297 353 Q HA 0.094 4.090 4.340 -0.574 0.000 0.203 353 Q C 1.752 177.796 176.000 0.073 0.000 0.931 353 Q CA 0.156 55.992 55.803 0.056 0.000 0.885 353 Q CB 0.193 28.954 28.738 0.039 0.000 0.991 353 Q HN 0.195 nan 8.270 nan 0.000 0.498 354 L N 0.013 121.297 121.223 0.102 0.000 2.095 354 L HA -0.021 3.975 4.340 -0.574 0.000 0.204 354 L C 1.949 178.922 176.870 0.171 0.000 1.080 354 L CA 1.363 56.285 54.840 0.136 0.000 0.759 354 L CB -0.487 41.666 42.059 0.157 0.000 0.914 354 L HN 0.062 nan 8.230 nan 0.000 0.439 355 F N 1.286 121.236 119.950 -0.001 0.000 2.171 355 F HA -0.024 4.158 4.527 -0.574 0.000 0.300 355 F C -0.621 175.171 175.800 -0.014 0.000 1.090 355 F CA 0.768 58.746 58.000 -0.037 0.000 1.293 355 F CB -1.659 37.310 39.000 -0.052 0.000 1.013 355 F HN 0.160 nan 8.300 nan 0.000 0.486 356 P HA -0.175 nan 4.420 nan 0.000 0.215 356 P C 2.211 179.432 177.300 -0.131 0.000 1.153 356 P CA 1.665 64.662 63.100 -0.172 0.000 0.853 356 P CB -0.136 31.537 31.700 -0.045 0.000 0.788 357 L N -1.045 120.159 121.223 -0.031 0.000 2.046 357 L HA -0.183 3.812 4.340 -0.574 0.000 0.208 357 L C 2.507 179.418 176.870 0.069 0.000 1.077 357 L CA 1.695 56.555 54.840 0.032 0.000 0.747 357 L CB -1.216 40.879 42.059 0.060 0.000 0.896 357 L HN -0.038 nan 8.230 nan 0.000 0.432 358 A N 0.118 122.955 122.820 0.027 0.000 1.877 358 A HA -0.256 3.719 4.320 -0.574 0.000 0.216 358 A C 2.385 179.963 177.584 -0.009 0.000 1.186 358 A CA 1.972 54.038 52.037 0.048 0.000 0.620 358 A CB -0.453 18.434 19.000 -0.188 0.000 0.822 358 A HN 0.314 nan 8.150 nan 0.000 0.443 359 K N -0.162 120.061 120.400 -0.295 0.000 2.032 359 K HA -0.236 3.740 4.320 -0.574 0.000 0.209 359 K C 2.165 178.725 176.600 -0.067 0.000 1.048 359 K CA 1.827 57.929 56.287 -0.308 0.000 0.927 359 K CB -0.215 31.934 32.500 -0.585 0.000 0.712 359 K HN 0.628 nan 8.250 nan 0.000 0.441 360 E N -0.236 119.950 120.200 -0.023 0.000 2.077 360 E HA -0.229 3.777 4.350 -0.574 0.000 0.193 360 E C 1.954 178.633 176.600 0.131 0.000 0.989 360 E CA 1.248 57.682 56.400 0.056 0.000 0.800 360 E CB -0.238 29.494 29.700 0.053 0.000 0.746 360 E HN 0.392 nan 8.360 nan 0.000 0.452 361 F N 1.408 121.389 119.950 0.051 0.000 2.134 361 F HA -0.106 4.078 4.527 -0.572 0.000 0.299 361 F C 2.035 177.915 175.800 0.134 0.000 1.097 361 F CA 1.268 59.329 58.000 0.101 0.000 1.264 361 F CB -0.178 38.895 39.000 0.120 0.000 1.001 361 F HN -0.012 nan 8.300 nan 0.000 0.479 362 L N -0.190 121.055 121.223 0.037 0.000 2.156 362 L HA -0.169 3.827 4.340 -0.574 0.000 0.208 362 L C 2.061 178.984 176.870 0.088 0.000 1.095 362 L CA 1.040 55.917 54.840 0.061 0.000 0.770 362 L CB -0.805 41.391 42.059 0.229 0.000 0.914 362 L HN 0.063 nan 8.230 nan 0.000 0.439 363 D N 0.142 120.602 120.400 0.101 0.000 2.097 363 D HA -0.223 4.072 4.640 -0.574 0.000 0.195 363 D C 2.267 178.613 176.300 0.076 0.000 0.989 363 D CA 1.526 55.616 54.000 0.151 0.000 0.827 363 D CB -0.198 40.758 40.800 0.261 0.000 0.966 363 D HN 0.533 nan 8.370 nan 0.000 0.456 364 Q N -0.499 119.281 119.800 -0.033 0.000 2.119 364 Q HA -0.201 3.795 4.340 -0.574 0.000 0.201 364 Q C 2.225 178.029 176.000 -0.327 0.000 0.972 364 Q CA 0.923 56.664 55.803 -0.103 0.000 0.847 364 Q CB -0.761 27.956 28.738 -0.035 0.000 0.903 364 Q HN 0.338 nan 8.270 nan 0.000 0.433 365 Y N 0.987 120.848 120.300 -0.733 0.000 2.053 365 Y HA -0.306 3.900 4.550 -0.573 0.000 0.277 365 Y C 1.723 177.167 175.900 -0.759 0.000 1.159 365 Y CA 1.788 59.217 58.100 -1.117 0.000 1.125 365 Y CB -0.628 37.126 38.460 -1.177 0.000 0.969 365 Y HN 0.094 nan 8.280 nan 0.000 0.492 366 Y N -0.651 119.241 120.300 -0.681 0.000 2.352 366 Y HA -0.188 4.018 4.550 -0.573 0.000 0.292 366 Y C 3.050 178.668 175.900 -0.471 0.000 1.136 366 Y CA 1.656 59.335 58.100 -0.701 0.000 1.227 366 Y CB -0.654 37.258 38.460 -0.914 0.000 0.991 366 Y HN 0.269 nan 8.280 nan 0.000 0.545 367 S N -0.619 114.989 115.700 -0.154 0.000 2.383 367 S HA -0.179 3.947 4.470 -0.574 0.000 0.227 367 S C 2.321 176.821 174.600 -0.167 0.000 1.026 367 S CA 1.375 59.550 58.200 -0.042 0.000 0.981 367 S CB -0.622 62.582 63.200 0.008 0.000 0.818 367 S HN 0.548 nan 8.310 nan 0.000 0.472 368 S N 2.122 117.650 115.700 -0.286 0.000 2.402 368 S HA -0.018 4.108 4.470 -0.574 0.000 0.229 368 S C 1.777 176.227 174.600 -0.251 0.000 1.021 368 S CA 0.912 58.983 58.200 -0.215 0.000 0.974 368 S CB -0.990 62.109 63.200 -0.168 0.000 0.800 368 S HN 0.834 nan 8.310 nan 0.000 0.484 369 I N -2.009 118.298 120.570 -0.438 0.000 3.810 369 I HA 0.375 4.201 4.170 -0.574 0.000 0.322 369 I C -0.018 175.975 176.117 -0.207 0.000 1.288 369 I CA -0.364 60.721 61.300 -0.358 0.000 1.143 369 I CB -0.608 37.059 38.000 -0.554 0.000 1.012 369 I HN 0.039 nan 8.210 nan 0.000 0.423 370 K N 1.765 122.074 120.400 -0.151 0.000 3.125 370 K HA -0.168 3.808 4.320 -0.574 0.000 0.268 370 K C 0.284 176.865 176.600 -0.032 0.000 1.078 370 K CA 0.545 56.791 56.287 -0.069 0.000 0.775 370 K CB -1.384 31.085 32.500 -0.052 0.000 1.253 370 K HN 0.588 nan 8.250 nan 0.000 0.486 371 R N 0.124 120.609 120.500 -0.024 0.000 2.615 371 R HA 0.159 4.155 4.340 -0.574 0.000 0.448 371 R C -0.390 175.946 176.300 0.061 0.000 1.009 371 R CA -0.431 55.696 56.100 0.044 0.000 1.111 371 R CB 0.377 30.731 30.300 0.091 0.000 1.461 371 R HN 0.157 nan 8.270 nan 0.000 0.587 372 F N 0.951 120.846 119.950 -0.091 0.000 2.543 372 F HA 0.196 4.379 4.527 -0.574 0.000 0.375 372 F C 1.396 177.245 175.800 0.080 0.000 1.075 372 F CA 1.629 59.572 58.000 -0.094 0.000 1.225 372 F CB 0.858 39.802 39.000 -0.094 0.000 1.099 372 F HN 0.410 nan 8.300 nan 0.000 0.561 373 G N 3.530 112.287 108.800 -0.073 0.000 2.160 373 G HA2 -0.267 3.349 3.960 -0.574 0.000 0.251 373 G HA3 -0.267 3.349 3.960 -0.574 0.000 0.251 373 G C 0.083 174.979 174.900 -0.007 0.000 1.008 373 G CA 0.338 45.417 45.100 -0.035 0.000 0.724 373 G HN 1.105 nan 8.290 nan 0.000 0.514 374 S N -1.343 114.364 115.700 0.011 0.000 2.693 374 S HA 0.651 4.776 4.470 -0.574 0.000 0.276 374 S C 1.374 175.938 174.600 -0.061 0.000 1.192 374 S CA 0.142 58.339 58.200 -0.005 0.000 0.994 374 S CB 1.830 65.051 63.200 0.035 0.000 1.012 374 S HN 0.271 nan 8.310 nan 0.000 0.550 375 K N 0.631 121.004 120.400 -0.044 0.000 2.020 375 K HA -0.149 3.826 4.320 -0.574 0.000 0.212 375 K C 2.467 179.020 176.600 -0.077 0.000 1.050 375 K CA 1.580 57.830 56.287 -0.061 0.000 0.929 375 K CB -0.891 31.590 32.500 -0.031 0.000 0.714 375 K HN 0.754 nan 8.250 nan 0.000 0.443 376 A N 0.990 123.794 122.820 -0.027 0.000 1.917 376 A HA -0.265 3.710 4.320 -0.574 0.000 0.219 376 A C 1.988 179.445 177.584 -0.211 0.000 1.182 376 A CA 1.812 53.851 52.037 0.003 0.000 0.633 376 A CB -0.951 18.142 19.000 0.156 0.000 0.819 376 A HN 0.500 nan 8.150 nan 0.000 0.448 377 H N -1.194 117.509 119.070 -0.612 0.000 2.253 377 H HA -0.165 4.047 4.556 -0.574 0.000 0.296 377 H C 2.137 177.077 175.328 -0.648 0.000 1.067 377 H CA 1.742 57.075 56.048 -1.192 0.000 1.245 377 H CB -0.133 29.118 29.762 -0.852 0.000 1.364 377 H HN 0.329 nan 8.280 nan 0.000 0.494 378 M N 0.966 120.260 119.600 -0.510 0.000 2.106 378 M HA -0.184 3.952 4.480 -0.574 0.000 0.259 378 M C 1.775 177.914 176.300 -0.269 0.000 1.068 378 M CA 1.362 56.396 55.300 -0.443 0.000 1.100 378 M CB -0.989 31.432 32.600 -0.299 0.000 1.351 378 M HN 0.370 nan 8.290 nan 0.000 0.404 379 D N -0.422 119.864 120.400 -0.191 0.000 2.117 379 D HA -0.153 4.143 4.640 -0.574 0.000 0.197 379 D C 2.058 178.311 176.300 -0.079 0.000 0.987 379 D CA 1.265 55.201 54.000 -0.107 0.000 0.829 379 D CB -0.326 40.436 40.800 -0.064 0.000 0.961 379 D HN 0.323 nan 8.370 nan 0.000 0.460 380 R N 0.348 120.791 120.500 -0.095 0.000 2.092 380 R HA -0.065 3.931 4.340 -0.574 0.000 0.231 380 R C 2.049 178.338 176.300 -0.018 0.000 1.119 380 R CA 0.835 56.931 56.100 -0.008 0.000 0.970 380 R CB -0.707 29.643 30.300 0.083 0.000 0.864 380 R HN 0.095 nan 8.270 nan 0.000 0.440 381 L N 0.892 122.051 121.223 -0.106 0.000 2.046 381 L HA -0.096 3.900 4.340 -0.574 0.000 0.208 381 L C 2.249 179.137 176.870 0.030 0.000 1.077 381 L CA 2.054 56.868 54.840 -0.043 0.000 0.747 381 L CB -0.539 41.408 42.059 -0.185 0.000 0.896 381 L HN 0.306 nan 8.230 nan 0.000 0.432 382 E N -0.328 119.844 120.200 -0.046 0.000 2.110 382 E HA -0.271 3.735 4.350 -0.574 0.000 0.193 382 E C 2.129 178.687 176.600 -0.071 0.000 0.988 382 E CA 1.522 57.885 56.400 -0.062 0.000 0.804 382 E CB -0.123 29.533 29.700 -0.074 0.000 0.745 382 E HN 0.557 nan 8.360 nan 0.000 0.458 383 E N -0.636 119.541 120.200 -0.038 0.000 2.072 383 E HA -0.138 3.867 4.350 -0.574 0.000 0.191 383 E C 1.912 178.498 176.600 -0.023 0.000 0.985 383 E CA 1.291 57.678 56.400 -0.021 0.000 0.801 383 E CB 0.111 29.819 29.700 0.013 0.000 0.750 383 E HN 0.195 nan 8.360 nan 0.000 0.452 384 V N 1.985 121.886 119.914 -0.023 0.000 2.453 384 V HA -0.230 3.546 4.120 -0.574 0.000 0.247 384 V C 2.412 178.416 176.094 -0.150 0.000 1.048 384 V CA 1.839 64.087 62.300 -0.086 0.000 1.049 384 V CB -0.724 30.996 31.823 -0.171 0.000 0.672 384 V HN 0.433 nan 8.190 nan 0.000 0.457 385 N N 0.455 119.036 118.700 -0.199 0.000 2.142 385 N HA -0.194 4.202 4.740 -0.574 0.000 0.186 385 N C 1.886 177.183 175.510 -0.354 0.000 1.023 385 N CA 1.359 54.063 53.050 -0.577 0.000 0.852 385 N CB 0.010 38.044 38.487 -0.755 0.000 0.998 385 N HN 0.473 nan 8.380 nan 0.000 0.424 386 K N 0.554 120.834 120.400 -0.201 0.000 2.211 386 K HA -0.122 3.854 4.320 -0.574 0.000 0.203 386 K C 1.852 178.401 176.600 -0.085 0.000 1.050 386 K CA 0.839 57.047 56.287 -0.131 0.000 0.945 386 K CB 0.000 32.449 32.500 -0.086 0.000 0.732 386 K HN 0.334 nan 8.250 nan 0.000 0.451 387 E N 1.074 121.239 120.200 -0.058 0.000 2.112 387 E HA -0.101 3.905 4.350 -0.574 0.000 0.190 387 E C 1.868 178.469 176.600 0.002 0.000 0.979 387 E CA 0.528 56.928 56.400 0.000 0.000 0.814 387 E CB 0.117 29.857 29.700 0.066 0.000 0.762 387 E HN 0.195 nan 8.360 nan 0.000 0.460 388 I N 1.303 121.848 120.570 -0.043 0.000 2.163 388 I HA -0.228 3.597 4.170 -0.574 0.000 0.240 388 I C 2.403 178.484 176.117 -0.059 0.000 1.081 388 I CA 1.004 62.287 61.300 -0.029 0.000 1.353 388 I CB -0.246 37.712 38.000 -0.070 0.000 1.054 388 I HN 0.110 nan 8.210 nan 0.000 0.407 389 E N 0.654 120.781 120.200 -0.122 0.000 2.160 389 E HA -0.208 3.798 4.350 -0.574 0.000 0.195 389 E C 2.328 178.892 176.600 -0.061 0.000 0.991 389 E CA 1.895 58.232 56.400 -0.105 0.000 0.810 389 E CB -0.136 29.480 29.700 -0.141 0.000 0.742 389 E HN 0.576 nan 8.360 nan 0.000 0.466 390 S N -0.313 115.358 115.700 -0.048 0.000 2.427 390 S HA -0.051 4.075 4.470 -0.574 0.000 0.224 390 S C 2.116 176.708 174.600 -0.014 0.000 1.047 390 S CA 1.250 59.433 58.200 -0.029 0.000 0.953 390 S CB -0.130 63.055 63.200 -0.025 0.000 0.824 390 S HN 0.246 nan 8.310 nan 0.000 0.502 391 T N -0.999 113.554 114.554 -0.002 0.000 3.022 391 T HA 0.241 4.247 4.350 -0.574 0.000 0.250 391 T C 1.198 175.904 174.700 0.010 0.000 1.060 391 T CA 1.003 63.108 62.100 0.008 0.000 1.013 391 T CB -0.276 68.605 68.868 0.021 0.000 0.982 391 T HN 1.381 nan 8.240 nan 0.000 0.508 392 S N -1.003 114.705 115.700 0.013 0.000 3.261 392 S HA -0.205 3.921 4.470 -0.574 0.000 0.287 392 S C 0.265 174.891 174.600 0.042 0.000 1.281 392 S CA 1.432 59.644 58.200 0.020 0.000 1.053 392 S CB -2.754 60.448 63.200 0.004 0.000 1.251 392 S HN 1.073 nan 8.310 nan 0.000 0.659 393 T N -0.391 114.203 114.554 0.067 0.000 2.626 393 T HA 0.716 4.722 4.350 -0.574 0.000 0.299 393 T C -1.481 173.352 174.700 0.221 0.000 1.181 393 T CA -0.027 62.137 62.100 0.107 0.000 1.053 393 T CB 1.292 70.157 68.868 -0.005 0.000 1.566 393 T HN 1.437 nan 8.240 nan 0.000 0.486 394 Y N -0.755 119.541 120.300 -0.007 0.000 2.764 394 Y HA 0.802 5.010 4.550 -0.571 0.000 0.331 394 Y C -1.740 174.167 175.900 0.012 0.000 1.280 394 Y CA -1.229 56.879 58.100 0.012 0.000 1.065 394 Y CB 0.955 39.440 38.460 0.042 0.000 1.319 394 Y HN 0.378 nan 8.280 nan 0.000 0.453 395 Q N 2.084 121.900 119.800 0.026 0.000 2.333 395 Q HA 0.476 4.472 4.340 -0.574 0.000 0.267 395 Q C -1.104 174.915 176.000 0.031 0.000 1.012 395 Q CA -0.779 54.991 55.803 -0.054 0.000 0.824 395 Q CB 2.933 31.686 28.738 0.023 0.000 1.290 395 Q HN 0.788 nan 8.270 nan 0.000 0.449 396 L N 2.418 123.619 121.223 -0.036 0.000 2.397 396 L HA 0.211 4.207 4.340 -0.574 0.000 0.271 396 L C 0.668 177.564 176.870 0.042 0.000 1.148 396 L CA -0.503 54.367 54.840 0.051 0.000 0.825 396 L CB 0.351 42.417 42.059 0.012 0.000 1.117 396 L HN 0.192 nan 8.230 nan 0.000 0.456 397 K N 1.822 122.251 120.400 0.047 0.000 2.319 397 K HA 0.023 3.999 4.320 -0.574 0.000 0.265 397 K C 0.619 177.204 176.600 -0.024 0.000 1.000 397 K CA -0.270 56.025 56.287 0.012 0.000 0.943 397 K CB 0.502 33.006 32.500 0.007 0.000 0.950 397 K HN 0.449 nan 8.250 nan 0.000 0.485 398 D N 0.888 121.276 120.400 -0.020 0.000 2.133 398 D HA -0.186 4.109 4.640 -0.574 0.000 0.192 398 D C 1.669 177.949 176.300 -0.033 0.000 1.001 398 D CA 2.413 56.394 54.000 -0.032 0.000 0.844 398 D CB -0.303 40.486 40.800 -0.019 0.000 0.944 398 D HN 0.762 nan 8.370 nan 0.000 0.447 399 T N -0.974 113.564 114.554 -0.028 0.000 2.788 399 T HA -0.159 3.847 4.350 -0.574 0.000 0.268 399 T C 1.806 176.460 174.700 -0.076 0.000 1.044 399 T CA 1.333 63.428 62.100 -0.007 0.000 1.139 399 T CB -0.382 68.507 68.868 0.036 0.000 0.867 399 T HN 0.221 nan 8.240 nan 0.000 0.454 400 E N 0.746 120.795 120.200 -0.251 0.000 2.150 400 E HA 0.053 4.058 4.350 -0.574 0.000 0.193 400 E C 2.063 178.718 176.600 0.093 0.000 0.985 400 E CA 0.838 57.076 56.400 -0.269 0.000 0.814 400 E CB -0.262 29.336 29.700 -0.170 0.000 0.752 400 E HN 0.381 nan 8.360 nan 0.000 0.466 401 L N 0.794 122.016 121.223 -0.002 0.000 2.056 401 L HA -0.111 3.885 4.340 -0.574 0.000 0.207 401 L C 2.015 178.870 176.870 -0.026 0.000 1.078 401 L CA 1.385 56.186 54.840 -0.066 0.000 0.749 401 L CB -0.073 41.899 42.059 -0.145 0.000 0.901 401 L HN 0.085 nan 8.230 nan 0.000 0.433 402 I N -1.503 119.079 120.570 0.019 0.000 2.179 402 I HA -0.341 3.485 4.170 -0.574 0.000 0.242 402 I C 2.372 178.594 176.117 0.176 0.000 1.088 402 I CA 1.773 63.105 61.300 0.052 0.000 1.357 402 I CB -0.507 37.520 38.000 0.045 0.000 1.051 402 I HN 0.345 nan 8.210 nan 0.000 0.409 403 Y N 1.691 122.080 120.300 0.149 0.000 2.128 403 Y HA -0.223 3.983 4.550 -0.574 0.000 0.284 403 Y C 2.422 178.516 175.900 0.324 0.000 1.154 403 Y CA 1.727 59.996 58.100 0.282 0.000 1.149 403 Y CB -0.797 37.832 38.460 0.281 0.000 0.976 403 Y HN 0.099 nan 8.280 nan 0.000 0.505 404 G N -0.066 108.967 108.800 0.388 0.000 2.446 404 G HA2 -0.330 3.285 3.960 -0.574 0.000 0.217 404 G HA3 -0.330 3.285 3.960 -0.574 0.000 0.217 404 G C 1.814 176.700 174.900 -0.023 0.000 1.168 404 G CA 1.242 46.455 45.100 0.189 0.000 0.771 404 G HN 0.627 nan 8.290 nan 0.000 0.551 405 A N 0.471 123.260 122.820 -0.051 0.000 1.902 405 A HA 0.010 3.986 4.320 -0.574 0.000 0.217 405 A C 2.313 179.922 177.584 0.042 0.000 1.181 405 A CA 2.001 53.988 52.037 -0.083 0.000 0.623 405 A CB -0.353 18.609 19.000 -0.063 0.000 0.818 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 K N -1.480 118.995 120.400 0.126 0.000 2.057 406 K HA -0.149 3.827 4.320 -0.574 0.000 0.206 406 K C 1.953 178.609 176.600 0.094 0.000 1.050 406 K CA 1.682 58.120 56.287 0.250 0.000 0.935 406 K CB -0.268 32.419 32.500 0.311 0.000 0.715 406 K HN 0.646 nan 8.250 nan 0.000 0.439 407 H N -0.220 118.754 119.070 -0.161 0.000 2.428 407 H HA 0.031 4.243 4.556 -0.574 0.000 0.296 407 H C 1.821 177.011 175.328 -0.231 0.000 1.062 407 H CA 1.148 56.995 56.048 -0.335 0.000 1.350 407 H CB -0.052 29.411 29.762 -0.497 0.000 1.403 407 H HN 0.244 nan 8.280 nan 0.000 0.533 408 A N 0.322 123.060 122.820 -0.137 0.000 1.940 408 A HA -0.208 3.768 4.320 -0.574 0.000 0.219 408 A C 2.016 179.577 177.584 -0.037 0.000 1.176 408 A CA 1.514 53.357 52.037 -0.323 0.000 0.631 408 A CB -0.882 17.569 19.000 -0.915 0.000 0.814 408 A HN 0.613 nan 8.150 nan 0.000 0.446 409 W N 0.691 121.945 121.300 -0.076 0.000 2.409 409 W HA -0.029 4.289 4.660 -0.570 0.000 0.299 409 W C 2.275 178.741 176.519 -0.087 0.000 1.203 409 W CA 1.207 58.567 57.345 0.024 0.000 1.298 409 W CB -0.573 28.906 29.460 0.032 0.000 1.127 409 W HN 0.327 nan 8.180 nan 0.000 0.528 410 R N 0.321 120.697 120.500 -0.207 0.000 2.127 410 R HA -0.171 3.825 4.340 -0.574 0.000 0.238 410 R C 1.248 177.347 176.300 -0.335 0.000 1.134 410 R CA 1.691 57.438 56.100 -0.588 0.000 0.975 410 R CB -0.433 29.138 30.300 -1.215 0.000 0.865 410 R HN 0.095 nan 8.270 nan 0.000 0.447 411 N N 0.027 118.607 118.700 -0.201 0.000 2.336 411 N HA 0.040 4.436 4.740 -0.574 0.000 0.189 411 N C -0.526 174.943 175.510 -0.068 0.000 1.113 411 N CA 0.406 53.374 53.050 -0.137 0.000 0.858 411 N CB 0.781 39.200 38.487 -0.113 0.000 0.970 411 N HN 0.121 nan 8.380 nan 0.000 0.471 412 A N 0.936 123.768 122.820 0.020 0.000 2.457 412 A HA 0.223 4.199 4.320 -0.574 0.000 0.298 412 A C 1.338 178.929 177.584 0.011 0.000 1.288 412 A CA -0.338 51.730 52.037 0.051 0.000 0.956 412 A CB -0.079 19.023 19.000 0.170 0.000 1.135 412 A HN 0.252 nan 8.150 nan 0.000 0.535 413 S N 2.616 118.282 115.700 -0.058 0.000 2.481 413 S HA -0.087 4.039 4.470 -0.574 0.000 0.231 413 S C 1.386 175.962 174.600 -0.039 0.000 0.996 413 S CA 0.714 58.879 58.200 -0.058 0.000 0.942 413 S CB -0.148 62.980 63.200 -0.120 0.000 0.768 413 S HN 0.748 nan 8.310 nan 0.000 0.520 414 R N -0.377 120.075 120.500 -0.079 0.000 2.317 414 R HA 0.279 4.274 4.340 -0.574 0.000 0.208 414 R C 0.033 176.351 176.300 0.030 0.000 0.914 414 R CA -0.041 56.022 56.100 -0.062 0.000 1.060 414 R CB -0.013 30.097 30.300 -0.316 0.000 1.015 414 R HN 0.413 nan 8.270 nan 0.000 0.498 415 C N 0.538 119.859 119.300 0.034 0.000 2.265 415 C HA 0.227 4.343 4.460 -0.574 0.000 0.332 415 C C 1.937 176.929 174.990 0.003 0.000 1.248 415 C CA -0.682 58.384 59.018 0.079 0.000 1.727 415 C CB 0.609 28.475 27.740 0.210 0.000 2.348 415 C HN 0.268 nan 8.230 nan 0.000 0.519 416 V N 5.926 125.796 119.914 -0.073 0.000 3.041 416 V HA 0.141 3.917 4.120 -0.574 0.000 0.260 416 V C 1.912 178.074 176.094 0.114 0.000 1.105 416 V CA 2.383 64.565 62.300 -0.197 0.000 1.125 416 V CB -0.164 31.550 31.823 -0.180 0.000 0.730 416 V HN 1.080 nan 8.190 nan 0.000 0.479 417 G N -0.887 107.994 108.800 0.135 0.000 3.233 417 G HA2 -0.005 3.610 3.960 -0.574 0.000 0.227 417 G HA3 -0.005 3.610 3.960 -0.574 0.000 0.227 417 G C 1.362 176.307 174.900 0.074 0.000 1.175 417 G CA -0.259 44.923 45.100 0.136 0.000 0.781 417 G HN 0.439 nan 8.290 nan 0.000 0.542 418 R N -0.218 120.253 120.500 -0.049 0.000 2.280 418 R HA 0.139 4.135 4.340 -0.574 0.000 0.207 418 R C 2.096 177.867 176.300 -0.882 0.000 1.043 418 R CA 0.083 55.852 56.100 -0.551 0.000 1.006 418 R CB -0.208 29.878 30.300 -0.357 0.000 0.885 418 R HN 0.453 nan 8.270 nan 0.000 0.467 419 I N 1.110 121.256 120.570 -0.706 0.000 2.502 419 I HA -0.296 3.530 4.170 -0.574 0.000 0.258 419 I C 1.236 177.149 176.117 -0.339 0.000 1.172 419 I CA 1.453 62.450 61.300 -0.505 0.000 1.430 419 I CB 0.173 38.107 38.000 -0.110 0.000 1.086 419 I HN 0.182 nan 8.210 nan 0.000 0.440 420 Q N 0.423 119.979 119.800 -0.407 0.000 2.360 420 Q HA -0.075 3.921 4.340 -0.574 0.000 0.202 420 Q C 1.548 177.093 176.000 -0.758 0.000 0.915 420 Q CA 0.366 55.950 55.803 -0.366 0.000 0.943 420 Q CB -0.210 28.496 28.738 -0.053 0.000 1.064 420 Q HN 0.809 nan 8.270 nan 0.000 0.511 421 W N 1.108 121.711 121.300 -1.161 0.000 2.325 421 W HA -0.217 4.098 4.660 -0.575 0.000 0.299 421 W C 1.347 177.559 176.519 -0.512 0.000 1.215 421 W CA 1.560 58.084 57.345 -1.370 0.000 1.244 421 W CB -1.278 27.543 29.460 -1.065 0.000 1.140 421 W HN 0.182 nan 8.180 nan 0.000 0.523 422 S N 0.828 115.662 115.700 -1.444 0.000 2.522 422 S HA -0.031 4.094 4.470 -0.574 0.000 0.227 422 S C 1.428 175.738 174.600 -0.483 0.000 0.986 422 S CA 0.753 58.201 58.200 -1.255 0.000 0.929 422 S CB -0.462 61.790 63.200 -1.580 0.000 0.769 422 S HN 0.378 nan 8.310 nan 0.000 0.529 423 K N 0.637 120.868 120.400 -0.280 0.000 2.387 423 K HA 0.292 4.267 4.320 -0.574 0.000 0.198 423 K C -0.186 176.463 176.600 0.080 0.000 1.022 423 K CA -0.384 55.865 56.287 -0.065 0.000 1.128 423 K CB -0.087 32.408 32.500 -0.009 0.000 0.853 423 K HN 0.284 nan 8.250 nan 0.000 0.523 424 L N 2.584 123.917 121.223 0.182 0.000 2.660 424 L HA -0.090 3.906 4.340 -0.574 0.000 0.272 424 L C 0.087 176.957 176.870 0.001 0.000 1.194 424 L CA 0.642 55.596 54.840 0.190 0.000 0.945 424 L CB 0.064 42.303 42.059 0.300 0.000 1.212 424 L HN 0.078 nan 8.230 nan 0.000 0.490 425 Q N 3.854 123.611 119.800 -0.072 0.000 2.295 425 Q HA 0.396 4.392 4.340 -0.574 0.000 0.259 425 Q C -1.272 174.423 176.000 -0.508 0.000 0.976 425 Q CA -0.127 55.484 55.803 -0.319 0.000 0.923 425 Q CB 0.924 29.423 28.738 -0.398 0.000 1.185 425 Q HN 0.513 nan 8.270 nan 0.000 0.410 426 V N 5.916 125.519 119.914 -0.519 0.000 2.398 426 V HA 0.442 4.218 4.120 -0.574 0.000 0.286 426 V C -0.711 175.015 176.094 -0.614 0.000 1.026 426 V CA -0.578 61.465 62.300 -0.428 0.000 0.868 426 V CB 0.662 32.349 31.823 -0.227 0.000 0.982 426 V HN 0.645 nan 8.190 nan 0.000 0.443 427 F N 2.561 122.396 119.950 -0.193 0.000 2.388 427 F HA 0.404 4.591 4.527 -0.566 0.000 0.358 427 F C 0.326 175.961 175.800 -0.275 0.000 1.122 427 F CA -1.066 56.812 58.000 -0.204 0.000 1.056 427 F CB 1.264 40.160 39.000 -0.174 0.000 1.155 427 F HN 0.434 nan 8.300 nan 0.000 0.461 428 D N 3.085 123.444 120.400 -0.069 0.000 2.380 428 D HA 0.419 4.715 4.640 -0.574 0.000 0.230 428 D C 0.069 176.181 176.300 -0.313 0.000 1.154 428 D CA 0.036 53.918 54.000 -0.197 0.000 0.859 428 D CB 1.319 42.047 40.800 -0.119 0.000 1.045 428 D HN 0.613 nan 8.370 nan 0.000 0.495 429 A N 4.564 127.023 122.820 -0.603 0.000 2.630 429 A HA 0.162 4.138 4.320 -0.574 0.000 0.290 429 A C 1.589 178.874 177.584 -0.498 0.000 1.267 429 A CA -0.381 51.057 52.037 -0.998 0.000 0.950 429 A CB 0.018 17.959 19.000 -1.765 0.000 1.144 429 A HN 0.556 nan 8.150 nan 0.000 0.527 430 R N 0.647 120.976 120.500 -0.285 0.000 2.285 430 R HA -0.091 3.905 4.340 -0.574 0.000 0.213 430 R C 0.653 176.909 176.300 -0.072 0.000 1.068 430 R CA 1.247 57.253 56.100 -0.157 0.000 1.004 430 R CB 0.019 30.270 30.300 -0.082 0.000 0.873 430 R HN 0.660 nan 8.270 nan 0.000 0.467 431 D N -0.722 119.668 120.400 -0.017 0.000 2.328 431 D HA -0.052 4.244 4.640 -0.574 0.000 0.221 431 D C 0.259 176.653 176.300 0.157 0.000 1.072 431 D CA -0.274 53.772 54.000 0.076 0.000 0.850 431 D CB -0.521 40.342 40.800 0.105 0.000 0.922 431 D HN 0.002 nan 8.370 nan 0.000 0.516 432 C N 1.318 120.716 119.300 0.164 0.000 2.601 432 C HA 0.490 4.606 4.460 -0.574 0.000 0.409 432 C C 1.793 177.006 174.990 0.372 0.000 1.293 432 C CA 0.684 59.901 59.018 0.331 0.000 2.101 432 C CB 0.086 28.087 27.740 0.435 0.000 2.639 432 C HN 0.545 nan 8.230 nan 0.000 0.592 433 T N 0.444 115.234 114.554 0.393 0.000 2.986 433 T HA 0.279 4.285 4.350 -0.574 0.000 0.264 433 T C 0.284 175.143 174.700 0.264 0.000 0.964 433 T CA 0.614 62.945 62.100 0.385 0.000 0.895 433 T CB -0.142 68.871 68.868 0.242 0.000 1.163 433 T HN 0.921 nan 8.240 nan 0.000 0.517 434 T N -1.952 112.747 114.554 0.243 0.000 2.841 434 T HA 0.801 4.807 4.350 -0.574 0.000 0.296 434 T C 1.295 176.083 174.700 0.148 0.000 1.166 434 T CA -0.224 61.967 62.100 0.151 0.000 1.007 434 T CB 1.355 70.332 68.868 0.182 0.000 1.253 434 T HN 0.066 nan 8.240 nan 0.000 0.511 435 A N -0.196 122.700 122.820 0.126 0.000 1.968 435 A HA 0.034 4.010 4.320 -0.574 0.000 0.217 435 A C 1.920 179.486 177.584 -0.030 0.000 1.169 435 A CA 1.520 53.600 52.037 0.072 0.000 0.638 435 A CB -1.319 17.781 19.000 0.166 0.000 0.812 435 A HN 0.982 nan 8.150 nan 0.000 0.446 436 H N -0.608 118.537 119.070 0.125 0.000 2.357 436 H HA 0.015 5.236 4.556 1.108 0.000 0.301 436 H C 2.408 177.774 175.328 0.063 0.000 1.082 436 H CA 1.536 57.636 56.048 0.087 0.000 1.342 436 H CB -0.349 29.529 29.762 0.194 0.000 1.389 436 H HN 0.467 nan 8.280 nan 0.000 0.511 437 G N 0.350 109.294 108.800 0.240 0.000 2.476 437 G HA2 -0.324 3.292 3.960 -0.574 0.000 0.218 437 G HA3 -0.324 3.292 3.960 -0.574 0.000 0.218 437 G C 1.644 176.712 174.900 0.280 0.000 1.164 437 G CA 1.316 46.556 45.100 0.233 0.000 0.768 437 G HN 0.296 nan 8.290 nan 0.000 0.560 438 M N -0.660 119.058 119.600 0.196 0.000 2.117 438 M HA 0.056 4.192 4.480 -0.574 0.000 0.262 438 M C 2.319 178.647 176.300 0.046 0.000 1.065 438 M CA 1.234 56.594 55.300 0.099 0.000 1.114 438 M CB -0.374 32.074 32.600 -0.254 0.000 1.361 438 M HN 0.314 nan 8.290 nan 0.000 0.408 439 F N 1.251 120.993 119.950 -0.346 0.000 2.095 439 F HA -0.304 3.959 4.527 -0.441 0.000 0.298 439 F C 2.102 177.792 175.800 -0.183 0.000 1.104 439 F CA 2.024 59.739 58.000 -0.476 0.000 1.232 439 F CB -0.259 38.081 39.000 -1.100 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 N N -0.345 118.188 118.700 -0.279 0.000 2.043 440 N HA -0.274 4.122 4.740 -0.574 0.000 0.193 440 N C 1.835 177.172 175.510 -0.288 0.000 1.037 440 N CA 2.227 55.077 53.050 -0.333 0.000 0.851 440 N CB -0.852 37.517 38.487 -0.195 0.000 1.027 440 N HN 0.475 nan 8.380 nan 0.000 0.422 441 Y N 0.238 120.492 120.300 -0.077 0.000 2.181 441 Y HA -0.173 4.029 4.550 -0.579 0.000 0.284 441 Y C 2.160 178.020 175.900 -0.068 0.000 1.179 441 Y CA 1.208 59.281 58.100 -0.046 0.000 1.179 441 Y CB -0.166 38.373 38.460 0.131 0.000 0.973 441 Y HN 0.157 nan 8.280 nan 0.000 0.519 442 I N -1.664 118.959 120.570 0.088 0.000 2.286 442 I HA -0.305 3.521 4.170 -0.574 0.000 0.245 442 I C 2.229 178.274 176.117 -0.120 0.000 1.104 442 I CA 0.749 62.050 61.300 0.002 0.000 1.397 442 I CB -0.397 37.596 38.000 -0.011 0.000 1.072 442 I HN 0.285 nan 8.210 nan 0.000 0.417 443 C N 0.698 119.795 119.300 -0.338 0.000 2.440 443 C HA -0.105 4.011 4.460 -0.574 0.000 0.278 443 C C 2.582 177.470 174.990 -0.170 0.000 1.295 443 C CA 0.674 59.505 59.018 -0.312 0.000 1.738 443 C CB -1.392 26.047 27.740 -0.501 0.000 1.987 443 C HN 0.542 nan 8.230 nan 0.000 0.492 444 N N 0.077 118.662 118.700 -0.193 0.000 2.188 444 N HA -0.129 4.267 4.740 -0.574 0.000 0.184 444 N C 1.396 176.812 175.510 -0.157 0.000 1.018 444 N CA 1.341 54.274 53.050 -0.195 0.000 0.858 444 N CB -0.765 37.542 38.487 -0.301 0.000 0.989 444 N HN 0.747 nan 8.380 nan 0.000 0.426 445 H N 0.513 119.451 119.070 -0.219 0.000 2.267 445 H HA -0.030 4.182 4.556 -0.573 0.000 0.297 445 H C 1.921 177.281 175.328 0.054 0.000 1.080 445 H CA 1.979 57.976 56.048 -0.086 0.000 1.278 445 H CB -0.098 29.657 29.762 -0.012 0.000 1.365 445 H HN -0.118 nan 8.280 nan 0.000 0.489 446 V N 0.943 121.018 119.914 0.268 0.000 2.324 446 V HA -0.319 3.457 4.120 -0.574 0.000 0.250 446 V C 2.504 178.670 176.094 0.119 0.000 1.060 446 V CA 2.416 64.825 62.300 0.181 0.000 1.042 446 V CB -0.581 31.278 31.823 0.059 0.000 0.650 446 V HN 0.466 nan 8.190 nan 0.000 0.450 447 K N -1.122 119.319 120.400 0.069 0.000 2.031 447 K HA -0.214 3.762 4.320 -0.574 0.000 0.205 447 K C 2.277 178.914 176.600 0.061 0.000 1.049 447 K CA 1.681 57.994 56.287 0.044 0.000 0.939 447 K CB -0.379 32.127 32.500 0.010 0.000 0.717 447 K HN 0.493 nan 8.250 nan 0.000 0.438 448 Y N 1.022 121.312 120.300 -0.017 0.000 2.097 448 Y HA -0.267 3.938 4.550 -0.575 0.000 0.282 448 Y C 2.049 177.984 175.900 0.058 0.000 1.152 448 Y CA 2.063 60.177 58.100 0.024 0.000 1.136 448 Y CB -0.569 37.916 38.460 0.042 0.000 0.975 448 Y HN 0.180 nan 8.280 nan 0.000 0.498 449 A N -0.731 122.188 122.820 0.164 0.000 1.902 449 A HA -0.186 3.790 4.320 -0.574 0.000 0.217 449 A C 2.218 179.826 177.584 0.041 0.000 1.181 449 A CA 2.309 54.411 52.037 0.108 0.000 0.623 449 A CB -1.355 17.770 19.000 0.208 0.000 0.818 449 A HN 0.545 nan 8.150 nan 0.000 0.443 450 T N -0.321 114.263 114.554 0.051 0.000 2.708 450 T HA -0.124 3.882 4.350 -0.574 0.000 0.266 450 T C 1.125 175.818 174.700 -0.013 0.000 1.037 450 T CA 1.402 63.529 62.100 0.045 0.000 1.146 450 T CB -0.401 68.499 68.868 0.054 0.000 0.865 450 T HN 0.641 nan 8.240 nan 0.000 0.435 451 N N 0.997 119.658 118.700 -0.066 0.000 2.727 451 N HA -0.221 4.175 4.740 -0.574 0.000 0.249 451 N C -0.326 175.150 175.510 -0.056 0.000 1.048 451 N CA 0.851 53.841 53.050 -0.100 0.000 0.714 451 N CB -1.547 36.842 38.487 -0.163 0.000 0.959 451 N HN 0.628 nan 8.380 nan 0.000 0.544 452 K N -2.777 117.604 120.400 -0.031 0.000 3.088 452 K HA -0.220 3.756 4.320 -0.574 0.000 0.273 452 K C 1.039 177.623 176.600 -0.027 0.000 1.111 452 K CA 1.086 57.358 56.287 -0.024 0.000 0.803 452 K CB -1.745 30.738 32.500 -0.028 0.000 1.226 452 K HN 0.909 nan 8.250 nan 0.000 0.485 453 G N 0.339 109.129 108.800 -0.017 0.000 2.253 453 G HA2 -0.308 3.308 3.960 -0.574 0.000 0.209 453 G HA3 -0.308 3.308 3.960 -0.574 0.000 0.209 453 G C -0.145 174.739 174.900 -0.026 0.000 0.997 453 G CA 0.046 45.137 45.100 -0.015 0.000 0.640 453 G HN 0.446 nan 8.290 nan 0.000 0.496 454 N N 1.379 120.050 118.700 -0.048 0.000 3.034 454 N HA 0.469 4.865 4.740 -0.574 0.000 0.265 454 N C 0.578 176.046 175.510 -0.070 0.000 1.166 454 N CA -0.463 52.539 53.050 -0.080 0.000 1.081 454 N CB -0.144 38.293 38.487 -0.083 0.000 1.378 454 N HN 0.368 nan 8.380 nan 0.000 0.520 455 L N 1.999 123.202 121.223 -0.033 0.000 2.456 455 L HA 0.261 4.257 4.340 -0.574 0.000 0.272 455 L C 0.581 177.553 176.870 0.170 0.000 1.189 455 L CA 0.001 54.898 54.840 0.095 0.000 0.846 455 L CB 0.434 42.645 42.059 0.253 0.000 1.111 455 L HN 0.305 nan 8.230 nan 0.000 0.475 456 R N 1.251 121.861 120.500 0.183 0.000 2.686 456 R HA 0.421 4.417 4.340 -0.574 0.000 0.286 456 R C -0.818 175.653 176.300 0.286 0.000 0.969 456 R CA -0.778 55.466 56.100 0.241 0.000 0.898 456 R CB 2.028 32.340 30.300 0.021 0.000 1.183 456 R HN 0.544 nan 8.270 nan 0.000 0.456 457 S N 1.118 116.991 115.700 0.288 0.000 2.549 457 S HA 0.473 4.599 4.470 -0.574 0.000 0.283 457 S C -0.386 174.282 174.600 0.112 0.000 1.320 457 S CA -0.155 58.111 58.200 0.110 0.000 1.058 457 S CB 1.091 64.334 63.200 0.071 0.000 0.882 457 S HN 0.668 nan 8.310 nan 0.000 0.498 458 A N 2.839 125.677 122.820 0.031 0.000 2.604 458 A HA 0.792 4.768 4.320 -0.574 0.000 0.295 458 A C -1.276 176.352 177.584 0.074 0.000 1.067 458 A CA -0.637 51.375 52.037 -0.041 0.000 0.683 458 A CB 1.114 20.031 19.000 -0.139 0.000 1.281 458 A HN 0.790 nan 8.150 nan 0.000 0.407 459 I N 0.492 121.112 120.570 0.084 0.000 2.647 459 I HA 0.690 4.516 4.170 -0.574 0.000 0.295 459 I C -0.978 175.276 176.117 0.228 0.000 1.078 459 I CA -0.138 61.317 61.300 0.258 0.000 1.048 459 I CB 2.422 40.501 38.000 0.131 0.000 1.239 459 I HN 0.591 nan 8.210 nan 0.000 0.421 460 T N 7.791 122.498 114.554 0.254 0.000 2.792 460 T HA 0.566 4.572 4.350 -0.574 0.000 0.280 460 T C -0.415 174.101 174.700 -0.306 0.000 0.990 460 T CA -0.231 61.874 62.100 0.009 0.000 0.960 460 T CB 0.866 69.753 68.868 0.033 0.000 0.939 460 T HN 0.301 nan 8.240 nan 0.000 0.439 461 I N 4.285 124.573 120.570 -0.469 0.000 2.359 461 I HA 0.389 4.215 4.170 -0.574 0.000 0.284 461 I C -0.322 175.425 176.117 -0.615 0.000 1.018 461 I CA -0.693 60.326 61.300 -0.468 0.000 1.173 461 I CB 0.572 38.282 38.000 -0.483 0.000 1.326 461 I HN 0.462 nan 8.210 nan 0.000 0.462 462 F N 6.736 126.592 119.950 -0.156 0.000 2.390 462 F HA 0.357 4.545 4.527 -0.565 0.000 0.307 462 F C -1.826 173.821 175.800 -0.255 0.000 1.227 462 F CA -2.044 55.792 58.000 -0.274 0.000 1.179 462 F CB -0.363 38.516 39.000 -0.202 0.000 1.280 462 F HN 0.223 nan 8.300 nan 0.000 0.548 463 P HA 0.046 nan 4.420 nan 0.000 0.269 463 P C -1.079 176.158 177.300 -0.104 0.000 1.209 463 P CA -0.384 62.543 63.100 -0.288 0.000 0.776 463 P CB 0.322 31.697 31.700 -0.541 0.000 0.876 464 Q N 2.524 122.258 119.800 -0.110 0.000 2.417 464 Q HA 0.169 4.165 4.340 -0.574 0.000 0.241 464 Q C 0.117 176.011 176.000 -0.177 0.000 1.008 464 Q CA -0.650 54.919 55.803 -0.389 0.000 0.901 464 Q CB 0.683 28.920 28.738 -0.835 0.000 1.259 464 Q HN 0.295 nan 8.270 nan 0.000 0.489 465 R N 0.557 120.956 120.500 -0.170 0.000 2.619 465 R HA -0.073 3.923 4.340 -0.574 0.000 0.268 465 R C 0.295 176.549 176.300 -0.077 0.000 0.990 465 R CA 1.386 57.450 56.100 -0.060 0.000 1.092 465 R CB 0.446 30.701 30.300 -0.075 0.000 0.935 465 R HN 0.978 nan 8.270 nan 0.000 0.415 466 T N -0.572 113.971 114.554 -0.019 0.000 3.518 466 T HA 0.042 4.048 4.350 -0.574 0.000 0.211 466 T C 0.762 175.430 174.700 -0.055 0.000 0.940 466 T CA 0.305 62.373 62.100 -0.052 0.000 1.307 466 T CB -0.187 68.641 68.868 -0.067 0.000 1.392 466 T HN 0.719 nan 8.240 nan 0.000 0.382 467 D N 0.464 120.828 120.400 -0.060 0.000 2.369 467 D HA 0.371 4.667 4.640 -0.574 0.000 0.211 467 D C 1.580 177.885 176.300 0.009 0.000 1.077 467 D CA 0.492 54.467 54.000 -0.041 0.000 0.842 467 D CB -0.285 40.467 40.800 -0.081 0.000 0.947 467 D HN 0.876 nan 8.370 nan 0.000 0.509 468 G N 0.716 109.539 108.800 0.037 0.000 2.159 468 G HA2 -0.365 3.251 3.960 -0.574 0.000 0.256 468 G HA3 -0.365 3.251 3.960 -0.574 0.000 0.256 468 G C 0.906 175.856 174.900 0.083 0.000 0.977 468 G CA 0.462 45.591 45.100 0.049 0.000 0.652 468 G HN 0.443 nan 8.290 nan 0.000 0.531 469 K N -0.759 119.734 120.400 0.156 0.000 2.358 469 K HA 0.272 4.248 4.320 -0.574 0.000 0.200 469 K C 0.628 177.387 176.600 0.265 0.000 1.030 469 K CA 0.151 56.562 56.287 0.207 0.000 1.097 469 K CB 0.425 33.070 32.500 0.242 0.000 0.862 469 K HN 0.430 nan 8.250 nan 0.000 0.534 470 H N 0.181 119.277 119.070 0.042 0.000 2.637 470 H HA 0.200 4.413 4.556 -0.571 0.000 0.245 470 H C -1.090 174.292 175.328 0.090 0.000 1.190 470 H CA -0.903 55.176 56.048 0.052 0.000 0.934 470 H CB 0.157 29.964 29.762 0.076 0.000 1.950 470 H HN -0.013 nan 8.280 nan 0.000 0.614 471 D N 0.230 120.729 120.400 0.164 0.000 2.382 471 D HA 0.052 4.348 4.640 -0.574 0.000 0.245 471 D C -0.115 176.277 176.300 0.153 0.000 1.120 471 D CA 0.261 54.374 54.000 0.188 0.000 0.890 471 D CB 0.504 41.377 40.800 0.123 0.000 1.201 471 D HN 0.072 nan 8.370 nan 0.000 0.433 472 F N 2.565 122.559 119.950 0.074 0.000 2.411 472 F HA 0.391 4.572 4.527 -0.576 0.000 0.350 472 F C 0.904 176.736 175.800 0.053 0.000 1.114 472 F CA -0.285 57.741 58.000 0.044 0.000 1.135 472 F CB 0.771 39.801 39.000 0.050 0.000 1.120 472 F HN -0.135 nan 8.300 nan 0.000 0.495 473 R N 2.261 122.866 120.500 0.175 0.000 2.604 473 R HA 0.471 4.467 4.340 -0.574 0.000 0.281 473 R C -1.642 174.784 176.300 0.210 0.000 1.020 473 R CA -0.929 55.283 56.100 0.188 0.000 0.899 473 R CB 2.017 32.424 30.300 0.179 0.000 1.205 473 R HN 0.342 nan 8.270 nan 0.000 0.450 474 V N 3.394 123.407 119.914 0.166 0.000 2.385 474 V HA 0.107 3.883 4.120 -0.574 0.000 0.269 474 V C 0.519 176.787 176.094 0.291 0.000 1.043 474 V CA -0.323 62.081 62.300 0.174 0.000 0.906 474 V CB 0.888 32.753 31.823 0.070 0.000 0.995 474 V HN 0.730 nan 8.190 nan 0.000 0.467 475 W N 2.291 123.641 121.300 0.084 0.000 2.418 475 W HA 0.013 4.344 4.660 -0.547 0.000 0.292 475 W C 1.165 177.733 176.519 0.081 0.000 1.213 475 W CA -0.294 57.176 57.345 0.208 0.000 1.283 475 W CB -0.733 28.988 29.460 0.435 0.000 1.119 475 W HN 0.533 nan 8.180 nan 0.000 0.542 476 N N 0.357 119.120 118.700 0.105 0.000 2.292 476 N HA -0.070 4.325 4.740 -0.574 0.000 0.242 476 N C 1.300 176.641 175.510 -0.281 0.000 1.243 476 N CA 1.148 53.911 53.050 -0.479 0.000 0.851 476 N CB 0.390 38.732 38.487 -0.241 0.000 1.093 476 N HN -0.039 nan 8.380 nan 0.000 0.450 477 S N 0.439 115.935 115.700 -0.340 0.000 2.446 477 S HA 0.006 4.132 4.470 -0.574 0.000 0.225 477 S C 0.291 174.788 174.600 -0.173 0.000 1.016 477 S CA 0.465 58.559 58.200 -0.177 0.000 0.943 477 S CB 0.128 63.266 63.200 -0.103 0.000 0.786 477 S HN 0.645 nan 8.310 nan 0.000 0.508 478 Q N -0.541 119.138 119.800 -0.201 0.000 2.456 478 Q HA 0.524 4.520 4.340 -0.574 0.000 0.283 478 Q C 0.129 175.990 176.000 -0.230 0.000 1.084 478 Q CA -0.558 55.123 55.803 -0.204 0.000 0.801 478 Q CB 1.997 30.653 28.738 -0.137 0.000 1.434 478 Q HN 0.109 nan 8.270 nan 0.000 0.419 479 L N 0.397 121.480 121.223 -0.234 0.000 2.141 479 L HA 0.054 4.050 4.340 -0.574 0.000 0.209 479 L C 0.536 177.257 176.870 -0.249 0.000 1.094 479 L CA 1.206 55.926 54.840 -0.201 0.000 0.763 479 L CB 0.013 41.961 42.059 -0.186 0.000 0.908 479 L HN 0.463 nan 8.230 nan 0.000 0.437 480 I N 0.133 120.463 120.570 -0.399 0.000 2.411 480 I HA 0.347 4.173 4.170 -0.574 0.000 0.284 480 I C -0.315 175.216 176.117 -0.976 0.000 1.012 480 I CA -0.224 60.681 61.300 -0.657 0.000 1.119 480 I CB 1.293 38.821 38.000 -0.787 0.000 1.261 480 I HN 0.058 nan 8.210 nan 0.000 0.448 481 R N 4.404 124.502 120.500 -0.670 0.000 2.739 481 R HA 0.499 4.494 4.340 -0.574 0.000 0.271 481 R C -1.607 174.512 176.300 -0.302 0.000 1.010 481 R CA -1.025 54.790 56.100 -0.475 0.000 0.897 481 R CB 2.649 32.852 30.300 -0.163 0.000 1.236 481 R HN 0.380 nan 8.270 nan 0.000 0.466 482 Y N 0.309 120.662 120.300 0.088 0.000 2.320 482 Y HA 0.430 4.636 4.550 -0.573 0.000 0.324 482 Y C 0.927 176.897 175.900 0.117 0.000 1.190 482 Y CA -0.719 57.473 58.100 0.153 0.000 1.215 482 Y CB 1.391 40.007 38.460 0.259 0.000 1.221 482 Y HN 0.616 nan 8.280 nan 0.000 0.486 483 A N 1.613 124.598 122.820 0.275 0.000 2.346 483 A HA 0.621 4.597 4.320 -0.574 0.000 0.252 483 A C 0.363 177.844 177.584 -0.171 0.000 1.089 483 A CA 0.202 52.242 52.037 0.005 0.000 0.797 483 A CB -0.119 18.889 19.000 0.013 0.000 1.047 483 A HN 0.888 nan 8.150 nan 0.000 0.494 484 G N -0.475 108.073 108.800 -0.420 0.000 2.683 484 G HA2 0.574 4.190 3.960 -0.574 0.000 0.299 484 G HA3 0.574 4.190 3.960 -0.574 0.000 0.299 484 G C -1.412 173.212 174.900 -0.461 0.000 1.432 484 G CA -0.243 44.661 45.100 -0.327 0.000 0.978 484 G HN 0.518 nan 8.290 nan 0.000 0.513 485 Y N 1.143 121.461 120.300 0.030 0.000 2.376 485 Y HA 0.433 4.637 4.550 -0.576 0.000 0.340 485 Y C 0.609 176.511 175.900 0.002 0.000 0.965 485 Y CA -1.028 57.086 58.100 0.023 0.000 1.078 485 Y CB 2.308 40.783 38.460 0.025 0.000 1.193 485 Y HN 0.255 nan 8.280 nan 0.000 0.452 486 K N 3.227 123.711 120.400 0.140 0.000 2.339 486 K HA 0.214 4.190 4.320 -0.574 0.000 0.286 486 K C -0.615 176.030 176.600 0.075 0.000 1.050 486 K CA -0.328 56.007 56.287 0.079 0.000 0.956 486 K CB 0.833 33.363 32.500 0.049 0.000 0.990 486 K HN 0.676 nan 8.250 nan 0.000 0.475 487 Q N 2.488 122.318 119.800 0.050 0.000 2.235 487 Q HA 0.166 4.162 4.340 -0.574 0.000 0.256 487 Q C -1.748 174.261 176.000 0.015 0.000 0.951 487 Q CA -2.068 53.752 55.803 0.028 0.000 0.890 487 Q CB 1.495 30.245 28.738 0.020 0.000 1.279 487 Q HN 0.272 nan 8.270 nan 0.000 0.444 488 P HA -0.237 nan 4.420 nan 0.000 0.217 488 P C 0.451 177.752 177.300 0.001 0.000 1.148 488 P CA 1.492 64.593 63.100 0.001 0.000 0.828 488 P CB 0.234 31.930 31.700 -0.005 0.000 0.783 489 D N -1.310 119.090 120.400 0.001 0.000 2.133 489 D HA -0.157 4.139 4.640 -0.574 0.000 0.192 489 D C 1.608 177.910 176.300 0.004 0.000 1.001 489 D CA 2.557 56.557 54.000 0.001 0.000 0.844 489 D CB -0.606 40.194 40.800 0.001 0.000 0.944 489 D HN 0.229 nan 8.370 nan 0.000 0.447 490 G N -1.312 107.492 108.800 0.008 0.000 2.617 490 G HA2 -0.182 3.434 3.960 -0.574 0.000 0.197 490 G HA3 -0.182 3.434 3.960 -0.574 0.000 0.197 490 G C 0.576 175.483 174.900 0.011 0.000 1.017 490 G CA 0.472 45.577 45.100 0.009 0.000 0.713 490 G HN 0.810 nan 8.290 nan 0.000 0.481 491 S N -0.189 115.517 115.700 0.011 0.000 2.566 491 S HA 0.775 4.901 4.470 -0.574 0.000 0.277 491 S C -0.057 174.552 174.600 0.014 0.000 1.150 491 S CA 0.517 58.724 58.200 0.010 0.000 1.032 491 S CB 1.608 64.812 63.200 0.008 0.000 1.157 491 S HN 0.578 nan 8.310 nan 0.000 0.507 492 T N 1.223 115.781 114.554 0.006 0.000 2.824 492 T HA 0.565 4.571 4.350 -0.574 0.000 0.282 492 T C -1.219 173.484 174.700 0.005 0.000 0.993 492 T CA -0.442 61.661 62.100 0.005 0.000 0.967 492 T CB 1.157 70.009 68.868 -0.028 0.000 0.960 492 T HN 0.546 nan 8.240 nan 0.000 0.441 493 L N 3.764 125.023 121.223 0.059 0.000 2.282 493 L HA 0.751 4.747 4.340 -0.574 0.000 0.288 493 L C 0.664 177.592 176.870 0.096 0.000 1.033 493 L CA 1.109 55.998 54.840 0.081 0.000 0.807 493 L CB 0.018 42.146 42.059 0.115 0.000 1.209 493 L HN 0.968 nan 8.230 nan 0.000 0.423 494 G N 3.969 112.755 108.800 -0.024 0.000 2.499 494 G HA2 -0.227 3.389 3.960 -0.574 0.000 0.232 494 G HA3 -0.227 3.389 3.960 -0.574 0.000 0.232 494 G C -0.730 173.856 174.900 -0.524 0.000 1.251 494 G CA -0.037 45.005 45.100 -0.097 0.000 0.917 494 G HN 0.804 nan 8.290 nan 0.000 0.580 495 D N 1.737 121.965 120.400 -0.286 0.000 2.339 495 D HA 0.507 4.803 4.640 -0.574 0.000 0.241 495 D C -0.992 175.221 176.300 -0.145 0.000 1.183 495 D CA -1.767 52.060 54.000 -0.289 0.000 0.859 495 D CB 1.377 42.300 40.800 0.205 0.000 1.067 495 D HN 0.001 nan 8.370 nan 0.000 0.484 496 P HA -0.035 nan 4.420 nan 0.000 0.223 496 P C 0.936 178.235 177.300 -0.003 0.000 1.151 496 P CA 0.579 63.638 63.100 -0.068 0.000 0.787 496 P CB 0.261 31.923 31.700 -0.063 0.000 0.788 497 A N -0.016 122.825 122.820 0.035 0.000 2.019 497 A HA -0.159 3.817 4.320 -0.574 0.000 0.219 497 A C 1.742 179.378 177.584 0.086 0.000 1.164 497 A CA 1.542 53.626 52.037 0.080 0.000 0.644 497 A CB -0.923 18.154 19.000 0.127 0.000 0.805 497 A HN 0.156 nan 8.150 nan 0.000 0.449 498 N N -0.600 118.144 118.700 0.072 0.000 2.234 498 N HA 0.155 4.551 4.740 -0.574 0.000 0.227 498 N C 1.091 176.624 175.510 0.039 0.000 1.151 498 N CA 0.213 53.316 53.050 0.088 0.000 0.865 498 N CB 0.710 39.261 38.487 0.107 0.000 1.066 498 N HN 0.206 nan 8.380 nan 0.000 0.515 499 V N 1.071 120.985 119.914 -0.001 0.000 2.295 499 V HA -0.273 3.503 4.120 -0.574 0.000 0.246 499 V C 2.623 178.686 176.094 -0.051 0.000 1.049 499 V CA 1.857 64.129 62.300 -0.046 0.000 1.024 499 V CB -0.375 31.433 31.823 -0.025 0.000 0.648 499 V HN 0.356 nan 8.190 nan 0.000 0.447 500 Q N -0.629 119.152 119.800 -0.031 0.000 2.050 500 Q HA -0.257 3.739 4.340 -0.574 0.000 0.202 500 Q C 2.150 178.022 176.000 -0.214 0.000 0.980 500 Q CA 2.392 58.133 55.803 -0.103 0.000 0.840 500 Q CB -0.318 28.378 28.738 -0.069 0.000 0.898 500 Q HN 0.599 nan 8.270 nan 0.000 0.424 501 F N 0.996 120.750 119.950 -0.328 0.000 2.134 501 F HA -0.168 4.011 4.527 -0.580 0.000 0.299 501 F C 2.078 177.735 175.800 -0.237 0.000 1.097 501 F CA 2.006 59.777 58.000 -0.381 0.000 1.264 501 F CB -0.659 38.211 39.000 -0.216 0.000 1.001 501 F HN 0.048 nan 8.300 nan 0.000 0.479 502 T N -0.237 114.213 114.554 -0.174 0.000 2.721 502 T HA -0.305 3.701 4.350 -0.574 0.000 0.268 502 T C 1.808 176.398 174.700 -0.183 0.000 1.038 502 T CA 1.957 63.924 62.100 -0.221 0.000 1.145 502 T CB -0.431 68.309 68.868 -0.214 0.000 0.858 502 T HN 0.455 nan 8.240 nan 0.000 0.459 503 E N 0.113 120.210 120.200 -0.170 0.000 2.158 503 E HA 0.006 4.012 4.350 -0.574 0.000 0.191 503 E C 2.058 178.560 176.600 -0.163 0.000 0.982 503 E CA 0.453 56.786 56.400 -0.111 0.000 0.823 503 E CB -0.118 29.529 29.700 -0.087 0.000 0.766 503 E HN 0.510 nan 8.360 nan 0.000 0.468 504 I N 0.259 120.660 120.570 -0.282 0.000 2.394 504 I HA -0.300 3.526 4.170 -0.574 0.000 0.251 504 I C 2.272 178.200 176.117 -0.316 0.000 1.136 504 I CA 0.354 61.487 61.300 -0.278 0.000 1.425 504 I CB -0.192 37.620 38.000 -0.312 0.000 1.079 504 I HN 0.306 nan 8.210 nan 0.000 0.425 505 C N 0.782 119.808 119.300 -0.456 0.000 2.432 505 C HA -0.116 4.000 4.460 -0.574 0.000 0.277 505 C C 2.737 177.702 174.990 -0.043 0.000 1.249 505 C CA 0.628 59.433 59.018 -0.355 0.000 1.725 505 C CB -0.736 26.689 27.740 -0.525 0.000 2.028 505 C HN 0.433 nan 8.230 nan 0.000 0.477 506 I N 0.765 121.357 120.570 0.036 0.000 2.252 506 I HA -0.226 3.600 4.170 -0.574 0.000 0.245 506 I C 2.813 178.925 176.117 -0.008 0.000 1.102 506 I CA 1.504 62.858 61.300 0.091 0.000 1.385 506 I CB -0.621 37.440 38.000 0.102 0.000 1.064 506 I HN 0.464 nan 8.210 nan 0.000 0.414 507 Q N 0.614 120.375 119.800 -0.065 0.000 2.369 507 Q HA -0.177 3.819 4.340 -0.574 0.000 0.206 507 Q C 1.651 177.572 176.000 -0.132 0.000 0.963 507 Q CA 1.010 56.754 55.803 -0.099 0.000 0.894 507 Q CB 0.143 28.813 28.738 -0.114 0.000 0.965 507 Q HN 0.498 nan 8.270 nan 0.000 0.475 508 Q N -0.691 119.031 119.800 -0.129 0.000 2.360 508 Q HA 0.121 4.117 4.340 -0.574 0.000 0.202 508 Q C 0.595 176.533 176.000 -0.103 0.000 0.915 508 Q CA 0.864 56.580 55.803 -0.146 0.000 0.943 508 Q CB 1.219 29.849 28.738 -0.181 0.000 1.064 508 Q HN 0.617 nan 8.270 nan 0.000 0.511 509 G N 0.155 108.925 108.800 -0.049 0.000 2.159 509 G HA2 -0.190 3.426 3.960 -0.574 0.000 0.170 509 G HA3 -0.190 3.426 3.960 -0.574 0.000 0.170 509 G C -0.596 174.332 174.900 0.048 0.000 1.007 509 G CA -0.335 44.749 45.100 -0.026 0.000 0.672 509 G HN 0.251 nan 8.290 nan 0.000 0.507 510 W N 2.602 123.830 121.300 -0.120 0.000 2.216 510 W HA 0.619 4.930 4.660 -0.583 0.000 0.326 510 W C 0.459 176.945 176.519 -0.055 0.000 1.319 510 W CA -0.536 56.754 57.345 -0.092 0.000 1.213 510 W CB 0.561 29.966 29.460 -0.092 0.000 1.171 510 W HN 0.065 nan 8.180 nan 0.000 0.557 511 K N 5.505 125.634 120.400 -0.452 0.000 2.292 511 K HA 0.455 4.431 4.320 -0.574 0.000 0.290 511 K C -0.028 175.867 176.600 -1.175 0.000 1.083 511 K CA -0.324 55.621 56.287 -0.570 0.000 0.918 511 K CB 0.425 32.706 32.500 -0.366 0.000 1.089 511 K HN 0.448 nan 8.250 nan 0.000 0.473 512 A N 4.707 126.963 122.820 -0.940 0.000 2.320 512 A HA 0.307 4.283 4.320 -0.574 0.000 0.287 512 A C -1.709 175.541 177.584 -0.557 0.000 1.181 512 A CA -1.359 50.047 52.037 -1.051 0.000 0.831 512 A CB 0.314 19.149 19.000 -0.276 0.000 1.102 512 A HN 0.515 nan 8.150 nan 0.000 0.513 513 P HA -0.012 nan 4.420 nan 0.000 0.229 513 P C -0.097 177.054 177.300 -0.248 0.000 1.160 513 P CA 0.134 63.096 63.100 -0.230 0.000 0.777 513 P CB 0.076 31.724 31.700 -0.087 0.000 0.814 514 R N -1.153 119.115 120.500 -0.388 0.000 3.261 514 R HA -0.089 3.907 4.340 -0.574 0.000 0.257 514 R C 0.581 176.654 176.300 -0.378 0.000 1.014 514 R CA 0.312 55.918 56.100 -0.823 0.000 0.681 514 R CB -2.338 27.520 30.300 -0.737 0.000 1.155 514 R HN 0.380 nan 8.270 nan 0.000 0.424 515 G N -0.818 107.934 108.800 -0.079 0.000 3.175 515 G HA2 0.431 4.046 3.960 -0.574 0.000 0.255 515 G HA3 0.431 4.046 3.960 -0.574 0.000 0.255 515 G C 0.159 175.150 174.900 0.151 0.000 1.352 515 G CA -0.631 44.496 45.100 0.044 0.000 1.037 515 G HN 0.167 nan 8.290 nan 0.000 0.556 516 R N -1.591 118.963 120.500 0.089 0.000 2.119 516 R HA 0.162 4.158 4.340 -0.574 0.000 0.222 516 R C 0.157 176.213 176.300 -0.406 0.000 1.088 516 R CA 0.826 56.865 56.100 -0.102 0.000 0.984 516 R CB -0.087 30.136 30.300 -0.129 0.000 0.884 516 R HN 0.356 nan 8.270 nan 0.000 0.447 517 F N 0.973 120.938 119.950 0.025 0.000 2.679 517 F HA 0.247 4.429 4.527 -0.576 0.000 0.354 517 F C -1.051 174.802 175.800 0.089 0.000 1.423 517 F CA -1.035 56.779 58.000 -0.312 0.000 1.141 517 F CB 0.859 39.519 39.000 -0.568 0.000 1.168 517 F HN -0.245 nan 8.300 nan 0.000 0.530 518 D N 1.541 122.195 120.400 0.424 0.000 2.339 518 D HA 0.161 4.457 4.640 -0.574 0.000 0.241 518 D C 0.234 176.876 176.300 0.570 0.000 1.183 518 D CA 0.044 54.349 54.000 0.508 0.000 0.859 518 D CB 1.719 42.858 40.800 0.566 0.000 1.067 518 D HN -0.065 nan 8.370 nan 0.000 0.484 519 V N 3.754 123.955 119.914 0.478 0.000 2.509 519 V HA -0.078 3.698 4.120 -0.574 0.000 0.297 519 V C 1.090 177.280 176.094 0.160 0.000 1.014 519 V CA -0.090 62.362 62.300 0.254 0.000 1.127 519 V CB -0.131 31.783 31.823 0.152 0.000 0.925 519 V HN 0.381 nan 8.190 nan 0.000 0.480 520 L N 8.737 129.950 121.223 -0.018 0.000 2.467 520 L HA 0.255 4.250 4.340 -0.574 0.000 0.270 520 L C -1.637 175.063 176.870 -0.284 0.000 1.205 520 L CA -1.163 53.516 54.840 -0.269 0.000 0.828 520 L CB 0.581 42.571 42.059 -0.115 0.000 1.101 520 L HN 0.484 nan 8.230 nan 0.000 0.479 521 P HA 0.187 nan 4.420 nan 0.000 0.281 521 P C -0.939 176.275 177.300 -0.143 0.000 1.249 521 P CA -0.510 62.381 63.100 -0.349 0.000 0.810 521 P CB 0.951 32.252 31.700 -0.664 0.000 1.008 522 L N 1.933 123.161 121.223 0.009 0.000 2.397 522 L HA 0.304 4.300 4.340 -0.574 0.000 0.271 522 L C 0.691 177.623 176.870 0.102 0.000 1.148 522 L CA -0.414 54.492 54.840 0.109 0.000 0.825 522 L CB 0.118 42.279 42.059 0.170 0.000 1.117 522 L HN 0.255 nan 8.230 nan 0.000 0.456 523 L N 4.863 126.172 121.223 0.143 0.000 2.316 523 L HA 0.516 4.512 4.340 -0.574 0.000 0.280 523 L C -0.854 175.999 176.870 -0.029 0.000 1.006 523 L CA -0.330 54.507 54.840 -0.005 0.000 0.836 523 L CB 1.315 43.375 42.059 0.001 0.000 1.221 523 L HN 0.491 nan 8.230 nan 0.000 0.418 524 L N 4.317 125.503 121.223 -0.062 0.000 2.365 524 L HA 0.524 4.520 4.340 -0.574 0.000 0.273 524 L C -0.544 176.236 176.870 -0.149 0.000 1.000 524 L CA -0.474 54.339 54.840 -0.044 0.000 0.819 524 L CB 2.165 44.236 42.059 0.020 0.000 1.284 524 L HN 0.556 nan 8.230 nan 0.000 0.418 525 Q N 2.722 122.442 119.800 -0.133 0.000 2.309 525 Q HA 0.692 4.688 4.340 -0.574 0.000 0.270 525 Q C -1.481 174.353 176.000 -0.278 0.000 1.023 525 Q CA -0.555 55.144 55.803 -0.173 0.000 0.758 525 Q CB 2.195 30.925 28.738 -0.013 0.000 1.247 525 Q HN 0.772 nan 8.270 nan 0.000 0.455 526 A N 4.212 126.792 122.820 -0.401 0.000 2.318 526 A HA 0.408 4.383 4.320 -0.574 0.000 0.324 526 A C 0.175 177.293 177.584 -0.777 0.000 1.170 526 A CA -0.389 51.134 52.037 -0.856 0.000 0.810 526 A CB 0.695 19.398 19.000 -0.494 0.000 1.198 526 A HN 1.062 nan 8.150 nan 0.000 0.484 527 N N 1.040 119.039 118.700 -1.168 0.000 2.721 527 N HA -0.235 4.161 4.740 -0.574 0.000 0.249 527 N C 0.966 176.293 175.510 -0.305 0.000 1.072 527 N CA 1.523 54.294 53.050 -0.465 0.000 0.710 527 N CB -0.668 37.678 38.487 -0.235 0.000 0.993 527 N HN 2.154 nan 8.380 nan 0.000 0.547 528 G N -1.031 107.636 108.800 -0.221 0.000 2.168 528 G HA2 -0.321 3.295 3.960 -0.574 0.000 0.263 528 G HA3 -0.321 3.295 3.960 -0.574 0.000 0.263 528 G C 0.167 175.054 174.900 -0.022 0.000 0.977 528 G CA 0.540 45.592 45.100 -0.079 0.000 0.659 528 G HN 0.573 nan 8.290 nan 0.000 0.533 529 N N 1.189 119.825 118.700 -0.107 0.000 2.483 529 N HA 0.313 4.709 4.740 -0.574 0.000 0.269 529 N C 0.053 175.538 175.510 -0.040 0.000 1.209 529 N CA -0.457 52.569 53.050 -0.041 0.000 0.969 529 N CB 0.373 38.812 38.487 -0.081 0.000 1.173 529 N HN 0.155 nan 8.380 nan 0.000 0.475 530 D N 1.515 121.947 120.400 0.052 0.000 2.629 530 D HA 0.009 4.305 4.640 -0.574 0.000 0.228 530 D C -1.844 174.353 176.300 -0.171 0.000 1.127 530 D CA -0.016 53.993 54.000 0.015 0.000 0.855 530 D CB 0.098 41.009 40.800 0.185 0.000 1.180 530 D HN 0.299 nan 8.370 nan 0.000 0.484 531 P HA 0.247 nan 4.420 nan 0.000 0.279 531 P C -0.693 176.409 177.300 -0.330 0.000 1.252 531 P CA -0.429 62.385 63.100 -0.478 0.000 0.811 531 P CB 1.287 32.331 31.700 -1.093 0.000 1.035 532 E N 0.415 120.460 120.200 -0.258 0.000 2.266 532 E HA 0.438 4.443 4.350 -0.574 0.000 0.268 532 E C -0.546 175.807 176.600 -0.412 0.000 0.879 532 E CA -0.942 55.269 56.400 -0.316 0.000 0.762 532 E CB 1.706 31.215 29.700 -0.319 0.000 1.199 532 E HN 0.339 nan 8.360 nan 0.000 0.422 533 L N 2.486 123.382 121.223 -0.545 0.000 2.395 533 L HA 0.436 4.432 4.340 -0.574 0.000 0.269 533 L C -0.798 175.541 176.870 -0.884 0.000 1.133 533 L CA -0.020 54.528 54.840 -0.487 0.000 0.812 533 L CB 0.213 42.082 42.059 -0.317 0.000 1.125 533 L HN 0.465 nan 8.230 nan 0.000 0.452 534 F N 0.484 120.257 119.950 -0.295 0.000 2.605 534 F HA 0.259 3.691 4.527 -1.825 0.000 0.320 534 F C -0.141 175.493 175.800 -0.277 0.000 1.159 534 F CA -0.733 56.995 58.000 -0.455 0.000 0.999 534 F CB 1.731 40.209 39.000 -0.869 0.000 1.258 534 F HN 0.309 nan 8.300 nan 0.000 0.464 535 Q N 2.952 122.741 119.800 -0.019 0.000 2.288 535 Q HA 0.515 4.511 4.340 -0.574 0.000 0.254 535 Q C -0.584 175.527 176.000 0.186 0.000 0.932 535 Q CA -0.100 55.762 55.803 0.098 0.000 0.902 535 Q CB 0.880 29.709 28.738 0.152 0.000 1.203 535 Q HN 0.589 nan 8.270 nan 0.000 0.415 536 I N 6.815 127.529 120.570 0.240 0.000 2.533 536 I HA 0.133 3.959 4.170 -0.574 0.000 0.284 536 I C -1.841 174.409 176.117 0.221 0.000 1.109 536 I CA -1.965 59.515 61.300 0.300 0.000 1.412 536 I CB 0.634 38.733 38.000 0.165 0.000 1.396 536 I HN 0.572 nan 8.210 nan 0.000 0.543 537 P HA -0.047 nan 4.420 nan 0.000 0.255 537 P C -2.017 175.352 177.300 0.115 0.000 1.161 537 P CA -0.595 62.601 63.100 0.160 0.000 0.768 537 P CB -0.034 31.746 31.700 0.133 0.000 0.746 538 P HA -0.208 nan 4.420 nan 0.000 0.218 538 P C 1.381 178.726 177.300 0.074 0.000 1.146 538 P CA 1.291 64.448 63.100 0.096 0.000 0.813 538 P CB -0.190 31.567 31.700 0.096 0.000 0.778 539 E N 0.074 120.313 120.200 0.066 0.000 2.401 539 E HA -0.132 3.874 4.350 -0.574 0.000 0.199 539 E C 1.507 178.133 176.600 0.042 0.000 1.023 539 E CA 0.991 57.420 56.400 0.049 0.000 0.859 539 E CB -1.017 28.708 29.700 0.042 0.000 0.780 539 E HN 0.335 nan 8.360 nan 0.000 0.523 540 L N 0.802 122.053 121.223 0.047 0.000 2.529 540 L HA 0.129 4.125 4.340 -0.574 0.000 0.223 540 L C 0.638 177.531 176.870 0.039 0.000 1.113 540 L CA -0.078 54.784 54.840 0.036 0.000 0.861 540 L CB 0.564 42.639 42.059 0.027 0.000 1.012 540 L HN -0.126 nan 8.230 nan 0.000 0.461 541 V N 2.468 122.410 119.914 0.047 0.000 2.299 541 V HA 0.106 3.882 4.120 -0.574 0.000 0.255 541 V C 0.128 176.258 176.094 0.061 0.000 1.100 541 V CA -0.495 61.833 62.300 0.046 0.000 0.938 541 V CB 0.796 32.645 31.823 0.042 0.000 1.139 541 V HN 0.087 nan 8.190 nan 0.000 0.490 542 L N 5.284 126.544 121.223 0.061 0.000 2.500 542 L HA 0.322 4.318 4.340 -0.574 0.000 0.272 542 L C 0.240 177.152 176.870 0.070 0.000 1.149 542 L CA 0.878 55.747 54.840 0.049 0.000 0.897 542 L CB 0.003 42.084 42.059 0.038 0.000 1.178 542 L HN 0.627 nan 8.230 nan 0.000 0.473 543 E N 3.440 123.665 120.200 0.043 0.000 2.227 543 E HA 0.576 4.582 4.350 -0.574 0.000 0.268 543 E C -1.346 175.219 176.600 -0.058 0.000 0.907 543 E CA -1.011 55.420 56.400 0.052 0.000 0.786 543 E CB 2.416 32.179 29.700 0.106 0.000 1.191 543 E HN 0.396 nan 8.360 nan 0.000 0.411 544 V N 3.382 123.232 119.914 -0.107 0.000 2.409 544 V HA 0.305 4.081 4.120 -0.574 0.000 0.291 544 V C -2.379 173.688 176.094 -0.045 0.000 1.020 544 V CA -2.168 60.018 62.300 -0.189 0.000 0.848 544 V CB 1.367 32.865 31.823 -0.542 0.000 0.990 544 V HN 0.548 nan 8.190 nan 0.000 0.430 545 P HA 0.234 nan 4.420 nan 0.000 0.271 545 P C -0.671 176.665 177.300 0.061 0.000 1.216 545 P CA -0.127 62.971 63.100 -0.003 0.000 0.771 545 P CB 0.407 32.102 31.700 -0.007 0.000 0.864 546 I N 4.589 125.235 120.570 0.125 0.000 2.291 546 I HA 0.268 4.093 4.170 -0.574 0.000 0.290 546 I C 0.998 177.292 176.117 0.295 0.000 1.050 546 I CA -0.407 61.032 61.300 0.231 0.000 1.245 546 I CB -0.110 38.101 38.000 0.351 0.000 1.405 546 I HN 0.393 nan 8.210 nan 0.000 0.478 547 R N 5.311 125.931 120.500 0.199 0.000 2.892 547 R HA 0.533 4.529 4.340 -0.574 0.000 0.265 547 R C -0.974 175.329 176.300 0.004 0.000 1.025 547 R CA -0.660 55.554 56.100 0.190 0.000 0.982 547 R CB 1.914 32.322 30.300 0.179 0.000 1.185 547 R HN 0.519 nan 8.270 nan 0.000 0.484 548 H N 1.570 120.503 119.070 -0.228 0.000 2.492 548 H HA 0.306 4.518 4.556 -0.574 0.000 0.345 548 H C -1.781 173.253 175.328 -0.490 0.000 1.136 548 H CA -2.096 53.677 56.048 -0.457 0.000 1.202 548 H CB 2.470 31.877 29.762 -0.593 0.000 1.524 548 H HN 0.343 nan 8.280 nan 0.000 0.506 549 P HA -0.008 nan 4.420 nan 0.000 0.229 549 P C 0.502 177.513 177.300 -0.481 0.000 1.160 549 P CA 0.932 63.351 63.100 -1.134 0.000 0.777 549 P CB 0.817 31.570 31.700 -1.577 0.000 0.814 550 K N -1.437 118.820 120.400 -0.240 0.000 2.403 550 K HA 0.181 4.157 4.320 -0.574 0.000 0.199 550 K C 0.530 176.924 176.600 -0.344 0.000 1.199 550 K CA 0.116 56.211 56.287 -0.319 0.000 0.924 550 K CB 0.266 32.464 32.500 -0.504 0.000 1.137 550 K HN 0.113 nan 8.250 nan 0.000 0.510 551 F N 2.473 122.286 119.950 -0.228 0.000 2.375 551 F HA 0.044 4.227 4.527 -0.574 0.000 0.362 551 F C 1.274 176.738 175.800 -0.559 0.000 1.129 551 F CA -0.715 56.898 58.000 -0.646 0.000 1.154 551 F CB 0.951 39.155 39.000 -1.326 0.000 1.205 551 F HN 0.007 nan 8.300 nan 0.000 0.513 552 D N 4.815 125.117 120.400 -0.164 0.000 2.144 552 D HA -0.197 4.099 4.640 -0.574 0.000 0.199 552 D C 2.034 178.338 176.300 0.007 0.000 0.984 552 D CA 1.378 55.359 54.000 -0.033 0.000 0.834 552 D CB -0.012 40.824 40.800 0.060 0.000 0.955 552 D HN 0.651 nan 8.370 nan 0.000 0.465 553 W N -0.401 121.002 121.300 0.172 0.000 2.611 553 W HA -0.085 4.231 4.660 -0.574 0.000 0.251 553 W C 1.519 178.107 176.519 0.117 0.000 1.265 553 W CA -0.358 57.047 57.345 0.100 0.000 1.295 553 W CB -1.420 28.055 29.460 0.024 0.000 1.129 553 W HN -0.072 nan 8.180 nan 0.000 0.630 554 F N 3.637 123.455 119.950 -0.219 0.000 2.171 554 F HA -0.241 3.942 4.527 -0.574 0.000 0.300 554 F C 2.775 178.627 175.800 0.086 0.000 1.090 554 F CA 2.994 60.941 58.000 -0.087 0.000 1.293 554 F CB -0.186 38.651 39.000 -0.271 0.000 1.013 554 F HN -0.149 nan 8.300 nan 0.000 0.486 555 K N -0.384 120.172 120.400 0.261 0.000 2.147 555 K HA -0.187 3.789 4.320 -0.574 0.000 0.205 555 K C 0.900 177.569 176.600 0.116 0.000 1.049 555 K CA 1.918 58.319 56.287 0.190 0.000 0.936 555 K CB -0.603 31.983 32.500 0.144 0.000 0.722 555 K HN 0.188 nan 8.250 nan 0.000 0.446 556 D N 1.234 121.705 120.400 0.118 0.000 2.352 556 D HA 0.012 4.308 4.640 -0.574 0.000 0.232 556 D C 1.554 177.881 176.300 0.045 0.000 1.055 556 D CA 0.371 54.421 54.000 0.084 0.000 0.891 556 D CB 0.133 40.992 40.800 0.098 0.000 0.897 556 D HN 0.307 nan 8.370 nan 0.000 0.529 557 L N -0.200 121.022 121.223 -0.001 0.000 2.395 557 L HA 0.071 4.067 4.340 -0.574 0.000 0.218 557 L C 1.512 178.380 176.870 -0.004 0.000 1.130 557 L CA 0.468 55.270 54.840 -0.062 0.000 0.826 557 L CB -0.320 41.596 42.059 -0.240 0.000 0.941 557 L HN 0.088 nan 8.230 nan 0.000 0.451 558 G N 1.138 109.948 108.800 0.016 0.000 2.246 558 G HA2 -0.268 3.348 3.960 -0.574 0.000 0.273 558 G HA3 -0.268 3.348 3.960 -0.574 0.000 0.273 558 G C -0.022 174.858 174.900 -0.033 0.000 1.055 558 G CA -0.168 44.948 45.100 0.027 0.000 0.851 558 G HN 0.230 nan 8.290 nan 0.000 0.500 559 L N -0.187 120.996 121.223 -0.067 0.000 2.326 559 L HA 0.681 4.677 4.340 -0.574 0.000 0.278 559 L C 0.686 177.426 176.870 -0.216 0.000 1.092 559 L CA -0.511 54.232 54.840 -0.162 0.000 0.810 559 L CB 1.325 43.309 42.059 -0.125 0.000 1.153 559 L HN 0.463 nan 8.230 nan 0.000 0.439 560 K N 2.161 122.246 120.400 -0.525 0.000 2.508 560 K HA 0.543 4.519 4.320 -0.574 0.000 0.260 560 K C -1.822 174.862 176.600 0.141 0.000 0.949 560 K CA -0.977 55.176 56.287 -0.222 0.000 0.834 560 K CB 2.649 34.950 32.500 -0.332 0.000 1.365 560 K HN 0.541 nan 8.250 nan 0.000 0.437 561 W N 3.002 124.362 121.300 0.101 0.000 3.031 561 W HA 0.360 4.679 4.660 -0.568 0.000 0.337 561 W C -1.169 175.485 176.519 0.223 0.000 1.187 561 W CA -0.941 56.526 57.345 0.204 0.000 1.166 561 W CB 1.798 31.272 29.460 0.024 0.000 1.437 561 W HN 0.722 nan 8.180 nan 0.000 0.551 562 Y N 0.288 120.533 120.300 -0.093 0.000 2.301 562 Y HA 0.529 4.739 4.550 -0.567 0.000 0.325 562 Y C 1.042 177.189 175.900 0.412 0.000 1.203 562 Y CA -0.192 57.934 58.100 0.043 0.000 1.255 562 Y CB 0.290 38.636 38.460 -0.189 0.000 1.232 562 Y HN 0.472 nan 8.280 nan 0.000 0.501 563 G N 1.873 110.942 108.800 0.448 0.000 2.484 563 G HA2 -0.043 3.573 3.960 -0.574 0.000 0.218 563 G HA3 -0.043 3.573 3.960 -0.574 0.000 0.218 563 G C -0.248 175.002 174.900 0.582 0.000 1.130 563 G CA 0.152 45.571 45.100 0.532 0.000 0.784 563 G HN 0.547 nan 8.290 nan 0.000 0.543 564 L N 2.226 123.747 121.223 0.497 0.000 2.295 564 L HA 0.492 4.488 4.340 -0.574 0.000 0.281 564 L C -2.372 174.628 176.870 0.216 0.000 1.018 564 L CA -2.519 52.494 54.840 0.288 0.000 0.841 564 L CB 2.054 44.220 42.059 0.178 0.000 1.218 564 L HN -0.184 nan 8.230 nan 0.000 0.424 565 P HA 0.428 nan 4.420 nan 0.000 0.293 565 P C -1.455 175.748 177.300 -0.161 0.000 1.300 565 P CA -0.453 62.511 63.100 -0.226 0.000 0.792 565 P CB 1.694 32.917 31.700 -0.795 0.000 0.925 566 A N 3.846 126.565 122.820 -0.168 0.000 2.768 566 A HA 0.372 4.348 4.320 -0.574 0.000 0.299 566 A C -0.500 176.847 177.584 -0.395 0.000 1.171 566 A CA -0.549 51.335 52.037 -0.255 0.000 0.759 566 A CB 0.485 19.375 19.000 -0.185 0.000 1.267 566 A HN 0.271 nan 8.150 nan 0.000 0.421 567 V N 2.576 122.095 119.914 -0.659 0.000 2.521 567 V HA 0.276 4.052 4.120 -0.574 0.000 0.286 567 V C 1.343 176.988 176.094 -0.749 0.000 1.034 567 V CA 1.321 63.170 62.300 -0.752 0.000 1.045 567 V CB 1.116 32.291 31.823 -1.081 0.000 0.974 567 V HN 1.144 nan 8.190 nan 0.000 0.480 568 S N 1.841 117.299 115.700 -0.404 0.000 2.733 568 S HA 0.061 4.187 4.470 -0.574 0.000 0.247 568 S C 0.807 175.335 174.600 -0.121 0.000 1.043 568 S CA 0.012 58.062 58.200 -0.250 0.000 1.066 568 S CB -0.066 63.024 63.200 -0.184 0.000 1.045 568 S HN 0.798 nan 8.310 nan 0.000 0.586 569 N N 1.011 119.638 118.700 -0.122 0.000 2.203 569 N HA 0.315 4.711 4.740 -0.574 0.000 0.207 569 N C 0.092 175.607 175.510 0.010 0.000 1.130 569 N CA -0.307 52.714 53.050 -0.049 0.000 0.861 569 N CB -0.254 38.194 38.487 -0.065 0.000 1.005 569 N HN 0.385 nan 8.380 nan 0.000 0.507 570 M N 0.420 120.038 119.600 0.029 0.000 2.371 570 M HA 0.351 4.487 4.480 -0.574 0.000 0.301 570 M C -0.574 175.845 176.300 0.199 0.000 1.173 570 M CA -0.864 54.510 55.300 0.122 0.000 1.020 570 M CB 1.802 34.490 32.600 0.148 0.000 1.490 570 M HN 0.069 nan 8.290 nan 0.000 0.485 571 L N 2.410 123.756 121.223 0.205 0.000 2.356 571 L HA 0.530 4.526 4.340 -0.574 0.000 0.277 571 L C -1.546 175.449 176.870 0.209 0.000 0.996 571 L CA -0.937 54.015 54.840 0.187 0.000 0.822 571 L CB 1.383 43.501 42.059 0.098 0.000 1.256 571 L HN 0.566 nan 8.230 nan 0.000 0.413 572 L N 4.779 126.137 121.223 0.224 0.000 2.264 572 L HA 0.476 4.472 4.340 -0.574 0.000 0.289 572 L C -0.518 176.393 176.870 0.068 0.000 1.044 572 L CA 0.335 55.208 54.840 0.055 0.000 0.807 572 L CB 1.296 43.387 42.059 0.054 0.000 1.192 572 L HN 0.723 nan 8.230 nan 0.000 0.425 573 E N 5.559 125.716 120.200 -0.072 0.000 2.145 573 E HA 0.529 4.535 4.350 -0.574 0.000 0.270 573 E C -1.452 175.085 176.600 -0.105 0.000 0.906 573 E CA -0.484 55.883 56.400 -0.055 0.000 0.761 573 E CB 1.042 30.703 29.700 -0.066 0.000 1.116 573 E HN 0.702 nan 8.360 nan 0.000 0.408 574 I N 3.126 123.639 120.570 -0.095 0.000 2.478 574 I HA 0.323 4.148 4.170 -0.574 0.000 0.287 574 I C 0.677 176.580 176.117 -0.356 0.000 1.042 574 I CA -0.701 60.418 61.300 -0.301 0.000 1.067 574 I CB 2.070 39.857 38.000 -0.356 0.000 1.233 574 I HN 0.830 nan 8.210 nan 0.000 0.431 575 G N 4.268 112.846 108.800 -0.369 0.000 2.390 575 G HA2 -0.106 3.510 3.960 -0.574 0.000 0.299 575 G HA3 -0.106 3.510 3.960 -0.574 0.000 0.299 575 G C 1.054 175.995 174.900 0.069 0.000 1.002 575 G CA 0.798 45.861 45.100 -0.062 0.000 0.979 575 G HN 1.592 nan 8.290 nan 0.000 0.513 576 G N -2.038 106.764 108.800 0.004 0.000 2.184 576 G HA2 -0.271 3.345 3.960 -0.574 0.000 0.264 576 G HA3 -0.271 3.345 3.960 -0.574 0.000 0.264 576 G C 0.498 175.362 174.900 -0.060 0.000 0.975 576 G CA 0.726 45.833 45.100 0.011 0.000 0.642 576 G HN 1.371 nan 8.290 nan 0.000 0.536 577 L N 0.669 121.798 121.223 -0.157 0.000 2.334 577 L HA 0.564 4.560 4.340 -0.574 0.000 0.277 577 L C 0.272 176.896 176.870 -0.409 0.000 1.075 577 L CA -0.596 54.034 54.840 -0.351 0.000 0.804 577 L CB 1.159 42.885 42.059 -0.556 0.000 1.174 577 L HN 0.161 nan 8.230 nan 0.000 0.438 578 E N 3.131 123.046 120.200 -0.476 0.000 2.145 578 E HA 0.380 4.386 4.350 -0.574 0.000 0.270 578 E C -1.472 174.845 176.600 -0.472 0.000 0.906 578 E CA -0.405 55.801 56.400 -0.323 0.000 0.761 578 E CB 1.706 31.310 29.700 -0.161 0.000 1.116 578 E HN 0.297 nan 8.360 nan 0.000 0.408 579 F N 1.796 121.724 119.950 -0.038 0.000 2.311 579 F HA 0.103 4.285 4.527 -0.576 0.000 0.371 579 F C 1.385 177.222 175.800 0.061 0.000 1.083 579 F CA -0.498 57.500 58.000 -0.004 0.000 1.113 579 F CB 1.255 40.236 39.000 -0.032 0.000 1.349 579 F HN 0.420 nan 8.300 nan 0.000 0.470 580 S N 1.084 116.902 115.700 0.197 0.000 2.496 580 S HA 0.323 4.449 4.470 -0.574 0.000 0.224 580 S C 0.773 175.498 174.600 0.207 0.000 0.996 580 S CA 0.150 58.452 58.200 0.169 0.000 0.927 580 S CB 0.178 63.454 63.200 0.125 0.000 0.774 580 S HN 0.461 nan 8.310 nan 0.000 0.524 581 A N 1.082 124.074 122.820 0.287 0.000 2.311 581 A HA 0.623 4.599 4.320 -0.574 0.000 0.306 581 A C -0.044 177.783 177.584 0.405 0.000 1.189 581 A CA -0.630 51.603 52.037 0.328 0.000 0.791 581 A CB 0.428 19.637 19.000 0.347 0.000 1.172 581 A HN 1.071 nan 8.150 nan 0.000 0.481 582 C N 0.652 120.138 119.300 0.310 0.000 2.945 582 C HA 0.441 4.557 4.460 -0.574 0.000 0.216 582 C C -3.031 172.089 174.990 0.217 0.000 1.319 582 C CA -1.629 57.541 59.018 0.253 0.000 1.036 582 C CB -0.508 27.408 27.740 0.294 0.000 1.871 582 C HN 0.547 nan 8.230 nan 0.000 0.660 583 P HA 0.376 nan 4.420 nan 0.000 0.268 583 P C -0.532 176.742 177.300 -0.045 0.000 1.204 583 P CA 0.873 63.903 63.100 -0.118 0.000 0.768 583 P CB 0.355 31.939 31.700 -0.193 0.000 0.842 584 F N -0.464 119.386 119.950 -0.167 0.000 2.603 584 F HA 0.821 5.005 4.527 -0.572 0.000 0.317 584 F C -0.530 175.178 175.800 -0.154 0.000 1.066 584 F CA -1.207 56.718 58.000 -0.125 0.000 0.941 584 F CB 1.599 40.416 39.000 -0.305 0.000 1.291 584 F HN 0.391 nan 8.300 nan 0.000 0.472 585 S N -0.097 115.682 115.700 0.133 0.000 2.537 585 S HA 0.907 5.033 4.470 -0.574 0.000 0.270 585 S C -0.796 173.777 174.600 -0.046 0.000 1.142 585 S CA -0.111 58.106 58.200 0.028 0.000 0.870 585 S CB 1.458 64.773 63.200 0.192 0.000 1.112 585 S HN 1.509 nan 8.310 nan 0.000 0.466 586 G N 0.397 109.123 108.800 -0.123 0.000 3.190 586 G HA2 0.734 4.350 3.960 -0.574 0.000 0.191 586 G HA3 0.734 4.350 3.960 -0.574 0.000 0.191 586 G C -1.323 173.602 174.900 0.043 0.000 1.523 586 G CA -0.107 44.862 45.100 -0.218 0.000 0.842 586 G HN 1.259 nan 8.290 nan 0.000 0.782 587 W N -1.582 119.714 121.300 -0.007 0.000 3.074 587 W HA 0.786 5.101 4.660 -0.575 0.000 0.332 587 W C -1.752 174.767 176.519 0.001 0.000 1.253 587 W CA -2.206 55.149 57.345 0.017 0.000 1.180 587 W CB 0.432 29.952 29.460 0.099 0.000 1.445 587 W HN 0.421 nan 8.180 nan 0.000 0.573 588 Y N 2.535 123.053 120.300 0.362 0.000 2.309 588 Y HA 0.335 4.541 4.550 -0.574 0.000 0.327 588 Y C 0.991 176.978 175.900 0.146 0.000 1.172 588 Y CA -0.882 57.302 58.100 0.141 0.000 1.280 588 Y CB 1.456 39.900 38.460 -0.027 0.000 1.234 588 Y HN 0.407 nan 8.280 nan 0.000 0.512 589 M N 2.433 122.200 119.600 0.279 0.000 2.216 589 M HA 0.270 4.406 4.480 -0.574 0.000 0.356 589 M C 1.202 177.515 176.300 0.021 0.000 1.205 589 M CA 0.235 55.626 55.300 0.153 0.000 1.122 589 M CB 1.089 33.755 32.600 0.111 0.000 1.571 589 M HN 0.909 nan 8.290 nan 0.000 0.464 590 G N 1.226 109.999 108.800 -0.046 0.000 2.469 590 G HA2 -0.270 3.345 3.960 -0.574 0.000 0.219 590 G HA3 -0.270 3.345 3.960 -0.574 0.000 0.219 590 G C 1.173 175.939 174.900 -0.223 0.000 1.150 590 G CA 1.562 46.555 45.100 -0.178 0.000 0.763 590 G HN 0.887 nan 8.290 nan 0.000 0.561 591 T N -0.824 113.636 114.554 -0.158 0.000 2.881 591 T HA -0.029 3.977 4.350 -0.574 0.000 0.270 591 T C 1.919 176.471 174.700 -0.247 0.000 1.068 591 T CA 1.570 63.534 62.100 -0.226 0.000 1.131 591 T CB -0.255 68.441 68.868 -0.287 0.000 0.871 591 T HN 0.511 nan 8.240 nan 0.000 0.479 592 E N 1.000 121.073 120.200 -0.212 0.000 2.085 592 E HA -0.077 3.929 4.350 -0.574 0.000 0.194 592 E C 2.045 178.377 176.600 -0.447 0.000 0.994 592 E CA 1.564 57.845 56.400 -0.199 0.000 0.801 592 E CB -0.359 29.361 29.700 0.034 0.000 0.743 592 E HN 0.625 nan 8.360 nan 0.000 0.453 593 I N 0.078 120.203 120.570 -0.743 0.000 2.270 593 I HA -0.055 3.771 4.170 -0.574 0.000 0.239 593 I C 2.605 178.180 176.117 -0.904 0.000 1.080 593 I CA 0.983 61.575 61.300 -1.180 0.000 1.383 593 I CB -0.573 36.557 38.000 -1.449 0.000 1.097 593 I HN 0.093 nan 8.210 nan 0.000 0.420 594 G N 0.824 109.317 108.800 -0.512 0.000 2.418 594 G HA2 -0.135 3.481 3.960 -0.574 0.000 0.217 594 G HA3 -0.135 3.481 3.960 -0.574 0.000 0.217 594 G C 1.651 176.499 174.900 -0.088 0.000 1.158 594 G CA 1.111 46.109 45.100 -0.170 0.000 0.771 594 G HN 0.223 nan 8.290 nan 0.000 0.545 595 V N 0.407 120.222 119.914 -0.165 0.000 2.331 595 V HA 0.028 3.804 4.120 -0.574 0.000 0.242 595 V C 2.865 178.891 176.094 -0.112 0.000 1.034 595 V CA 1.278 63.506 62.300 -0.119 0.000 1.027 595 V CB -0.349 31.377 31.823 -0.161 0.000 0.667 595 V HN 0.136 nan 8.190 nan 0.000 0.457 596 R N 0.679 121.076 120.500 -0.171 0.000 2.057 596 R HA 0.071 4.067 4.340 -0.574 0.000 0.224 596 R C 2.073 178.313 176.300 -0.100 0.000 1.136 596 R CA 1.000 57.025 56.100 -0.125 0.000 0.968 596 R CB -1.186 29.038 30.300 -0.126 0.000 0.863 596 R HN 0.463 nan 8.270 nan 0.000 0.433 597 N N 0.457 119.003 118.700 -0.258 0.000 2.188 597 N HA -0.116 4.280 4.740 -0.574 0.000 0.184 597 N C 1.858 177.380 175.510 0.020 0.000 1.018 597 N CA 1.228 54.126 53.050 -0.253 0.000 0.858 597 N CB -0.240 37.713 38.487 -0.890 0.000 0.989 597 N HN 0.403 nan 8.380 nan 0.000 0.426 598 Y N -0.838 119.408 120.300 -0.090 0.000 2.389 598 Y HA 0.062 4.268 4.550 -0.574 0.000 0.292 598 Y C 2.014 177.968 175.900 0.090 0.000 1.117 598 Y CA 0.153 58.277 58.100 0.040 0.000 1.195 598 Y CB 0.356 38.809 38.460 -0.011 0.000 1.076 598 Y HN 0.053 nan 8.280 nan 0.000 0.548 599 C N -0.881 118.536 119.300 0.195 0.000 2.791 599 C HA 0.122 4.238 4.460 -0.574 0.000 0.288 599 C C 0.212 175.248 174.990 0.077 0.000 1.271 599 C CA -0.613 58.480 59.018 0.125 0.000 1.726 599 C CB -0.624 27.164 27.740 0.080 0.000 2.145 599 C HN 0.250 nan 8.230 nan 0.000 0.572 600 D N 1.723 122.158 120.400 0.059 0.000 2.531 600 D HA -0.064 4.232 4.640 -0.574 0.000 0.239 600 D C 1.033 177.368 176.300 0.058 0.000 1.144 600 D CA 0.481 54.505 54.000 0.038 0.000 0.869 600 D CB 0.006 40.824 40.800 0.030 0.000 1.160 600 D HN 0.399 nan 8.370 nan 0.000 0.484 601 N N 1.182 119.905 118.700 0.039 0.000 2.184 601 N HA -0.249 4.147 4.740 -0.574 0.000 0.190 601 N C 1.134 176.667 175.510 0.038 0.000 1.011 601 N CA 1.173 54.248 53.050 0.040 0.000 0.867 601 N CB 0.165 38.668 38.487 0.028 0.000 0.993 601 N HN 0.334 nan 8.380 nan 0.000 0.433 602 S N -0.935 114.785 115.700 0.034 0.000 2.605 602 S HA 0.220 4.346 4.470 -0.574 0.000 0.217 602 S C 0.866 175.485 174.600 0.033 0.000 0.958 602 S CA -0.464 57.754 58.200 0.029 0.000 0.919 602 S CB 0.324 63.541 63.200 0.028 0.000 0.780 602 S HN 0.167 nan 8.310 nan 0.000 0.507 603 R N 0.097 120.631 120.500 0.055 0.000 2.845 603 R HA 0.392 4.388 4.340 -0.574 0.000 0.112 603 R C 0.714 177.042 176.300 0.047 0.000 1.012 603 R CA -0.455 55.693 56.100 0.079 0.000 0.744 603 R CB -1.040 29.364 30.300 0.173 0.000 0.926 603 R HN 0.287 nan 8.270 nan 0.000 0.376 604 Y N 1.793 122.200 120.300 0.178 0.000 2.439 604 Y HA 0.008 4.213 4.550 -0.575 0.000 0.292 604 Y C 0.743 176.718 175.900 0.124 0.000 1.130 604 Y CA 1.121 59.328 58.100 0.178 0.000 1.254 604 Y CB -0.139 38.501 38.460 0.300 0.000 1.000 604 Y HN 0.539 nan 8.280 nan 0.000 0.554 605 N N 1.114 119.953 118.700 0.233 0.000 2.688 605 N HA -0.223 4.173 4.740 -0.574 0.000 0.258 605 N C 0.339 175.932 175.510 0.139 0.000 1.016 605 N CA 0.484 53.623 53.050 0.148 0.000 0.747 605 N CB -1.056 37.488 38.487 0.094 0.000 0.895 605 N HN 0.650 nan 8.380 nan 0.000 0.543 606 I N -2.793 117.868 120.570 0.151 0.000 3.956 606 I HA 0.110 3.936 4.170 -0.574 0.000 0.333 606 I C 1.763 177.937 176.117 0.094 0.000 1.302 606 I CA -0.493 60.865 61.300 0.097 0.000 1.122 606 I CB 0.000 38.023 38.000 0.037 0.000 1.013 606 I HN 0.156 nan 8.210 nan 0.000 0.405 607 L N 1.170 122.476 121.223 0.137 0.000 2.012 607 L HA -0.166 3.830 4.340 -0.574 0.000 0.210 607 L C 2.685 179.697 176.870 0.237 0.000 1.073 607 L CA 1.764 56.716 54.840 0.186 0.000 0.748 607 L CB -0.435 41.730 42.059 0.176 0.000 0.891 607 L HN 0.363 nan 8.230 nan 0.000 0.431 608 E N -0.048 120.278 120.200 0.209 0.000 2.070 608 E HA -0.287 3.719 4.350 -0.574 0.000 0.197 608 E C 1.996 178.599 176.600 0.004 0.000 1.004 608 E CA 1.897 58.374 56.400 0.128 0.000 0.805 608 E CB -0.118 29.631 29.700 0.082 0.000 0.744 608 E HN 0.608 nan 8.360 nan 0.000 0.451 609 E N 0.245 120.443 120.200 -0.003 0.000 2.106 609 E HA -0.135 3.871 4.350 -0.574 0.000 0.192 609 E C 2.222 178.752 176.600 -0.116 0.000 0.984 609 E CA 1.007 57.365 56.400 -0.070 0.000 0.806 609 E CB -0.001 29.665 29.700 -0.057 0.000 0.750 609 E HN 0.040 nan 8.360 nan 0.000 0.458 610 V N 1.439 121.324 119.914 -0.048 0.000 2.307 610 V HA -0.243 3.533 4.120 -0.574 0.000 0.245 610 V C 2.348 178.401 176.094 -0.069 0.000 1.045 610 V CA 1.784 64.063 62.300 -0.034 0.000 1.024 610 V CB -0.717 31.174 31.823 0.114 0.000 0.651 610 V HN 0.345 nan 8.190 nan 0.000 0.449 611 A N -0.440 122.393 122.820 0.021 0.000 1.940 611 A HA -0.268 3.708 4.320 -0.574 0.000 0.219 611 A C 2.289 179.763 177.584 -0.183 0.000 1.176 611 A CA 2.042 54.088 52.037 0.015 0.000 0.631 611 A CB -0.470 18.621 19.000 0.151 0.000 0.814 611 A HN 0.535 nan 8.150 nan 0.000 0.446 612 K N -0.552 119.703 120.400 -0.242 0.000 2.097 612 K HA -0.118 3.858 4.320 -0.574 0.000 0.206 612 K C 1.965 178.324 176.600 -0.402 0.000 1.049 612 K CA 1.277 57.385 56.287 -0.298 0.000 0.933 612 K CB -0.092 32.254 32.500 -0.257 0.000 0.717 612 K HN 0.227 nan 8.250 nan 0.000 0.442 613 K N 0.453 120.510 120.400 -0.572 0.000 2.155 613 K HA -0.013 3.963 4.320 -0.574 0.000 0.203 613 K C 1.882 177.837 176.600 -1.076 0.000 1.052 613 K CA 1.120 56.773 56.287 -1.057 0.000 0.948 613 K CB 0.009 31.464 32.500 -1.742 0.000 0.728 613 K HN 0.230 nan 8.250 nan 0.000 0.448 614 M N -0.147 119.065 119.600 -0.646 0.000 2.562 614 M HA -0.072 4.063 4.480 -0.574 0.000 0.257 614 M C -0.247 175.913 176.300 -0.234 0.000 1.099 614 M CA 0.518 55.594 55.300 -0.373 0.000 1.099 614 M CB -0.180 32.315 32.600 -0.175 0.000 1.427 614 M HN 0.039 nan 8.290 nan 0.000 0.489 615 D N 1.205 121.451 120.400 -0.257 0.000 2.746 615 D HA -0.132 4.164 4.640 -0.574 0.000 0.236 615 D C -0.766 175.463 176.300 -0.118 0.000 1.129 615 D CA 0.314 54.205 54.000 -0.183 0.000 0.691 615 D CB -0.786 39.923 40.800 -0.152 0.000 1.077 615 D HN 0.274 nan 8.370 nan 0.000 0.432 616 L N -0.215 120.943 121.223 -0.108 0.000 2.456 616 L HA 0.339 4.335 4.340 -0.574 0.000 0.257 616 L C 0.930 177.733 176.870 -0.111 0.000 1.162 616 L CA -0.505 54.310 54.840 -0.042 0.000 0.808 616 L CB 0.468 42.566 42.059 0.064 0.000 1.136 616 L HN 0.053 nan 8.230 nan 0.000 0.466 617 D N 1.159 121.532 120.400 -0.045 0.000 2.352 617 D HA 0.207 4.503 4.640 -0.574 0.000 0.245 617 D C 0.314 176.504 176.300 -0.184 0.000 1.224 617 D CA 0.158 54.105 54.000 -0.088 0.000 0.879 617 D CB 0.741 41.535 40.800 -0.009 0.000 1.057 617 D HN 0.325 nan 8.370 nan 0.000 0.491 618 M N 2.742 122.078 119.600 -0.440 0.000 2.493 618 M HA 0.189 4.325 4.480 -0.574 0.000 0.244 618 M C 1.655 177.769 176.300 -0.310 0.000 1.182 618 M CA -0.186 54.593 55.300 -0.868 0.000 0.981 618 M CB 0.455 32.321 32.600 -1.223 0.000 1.551 618 M HN 0.278 nan 8.290 nan 0.000 0.476 619 R N 1.662 122.086 120.500 -0.127 0.000 2.092 619 R HA -0.045 3.951 4.340 -0.574 0.000 0.231 619 R C -0.042 176.290 176.300 0.054 0.000 1.119 619 R CA 1.040 57.118 56.100 -0.036 0.000 0.970 619 R CB 0.053 30.337 30.300 -0.025 0.000 0.864 619 R HN 0.359 nan 8.270 nan 0.000 0.440 620 K N -1.288 119.191 120.400 0.131 0.000 2.469 620 K HA 0.229 4.205 4.320 -0.574 0.000 0.254 620 K C 0.378 177.137 176.600 0.265 0.000 0.939 620 K CA -0.485 55.899 56.287 0.163 0.000 0.812 620 K CB 1.674 34.232 32.500 0.098 0.000 1.301 620 K HN -0.185 nan 8.250 nan 0.000 0.433 621 T N -2.406 112.262 114.554 0.191 0.000 2.962 621 T HA -0.178 3.828 4.350 -0.574 0.000 0.270 621 T C 1.571 176.295 174.700 0.041 0.000 1.088 621 T CA 1.424 63.587 62.100 0.105 0.000 1.127 621 T CB -0.492 68.386 68.868 0.016 0.000 0.883 621 T HN 0.588 nan 8.240 nan 0.000 0.493 622 S N 2.144 117.886 115.700 0.069 0.000 2.515 622 S HA -0.035 4.091 4.470 -0.574 0.000 0.231 622 S C 2.111 176.747 174.600 0.061 0.000 0.987 622 S CA 0.616 58.842 58.200 0.044 0.000 0.936 622 S CB -0.669 62.554 63.200 0.039 0.000 0.766 622 S HN 0.732 nan 8.310 nan 0.000 0.528 623 S N 2.072 117.844 115.700 0.120 0.000 2.547 623 S HA 0.117 4.243 4.470 -0.574 0.000 0.235 623 S C 0.973 175.642 174.600 0.116 0.000 0.980 623 S CA 0.247 58.531 58.200 0.139 0.000 0.941 623 S CB -1.061 62.263 63.200 0.207 0.000 0.763 623 S HN 0.601 nan 8.310 nan 0.000 0.532 624 L N 0.525 121.769 121.223 0.034 0.000 3.737 624 L HA -0.183 3.813 4.340 -0.574 0.000 0.418 624 L C 1.619 178.467 176.870 -0.037 0.000 1.216 624 L CA 0.759 55.562 54.840 -0.062 0.000 0.915 624 L CB -2.558 39.486 42.059 -0.025 0.000 1.834 624 L HN 0.752 nan 8.230 nan 0.000 0.943 625 W N 0.002 121.312 121.300 0.016 0.000 2.388 625 W HA -0.117 4.199 4.660 -0.574 0.000 0.294 625 W C 1.719 178.252 176.519 0.024 0.000 1.212 625 W CA 1.200 58.555 57.345 0.016 0.000 1.271 625 W CB -0.677 28.785 29.460 0.002 0.000 1.126 625 W HN 0.266 nan 8.180 nan 0.000 0.535 626 K N 1.121 121.015 120.400 -0.842 0.000 2.057 626 K HA -0.166 3.810 4.320 -0.574 0.000 0.207 626 K C 1.460 177.930 176.600 -0.218 0.000 1.049 626 K CA 2.367 58.263 56.287 -0.652 0.000 0.931 626 K CB -0.366 31.615 32.500 -0.865 0.000 0.714 626 K HN 0.102 nan 8.250 nan 0.000 0.440 627 D N 0.628 120.912 120.400 -0.192 0.000 2.144 627 D HA -0.122 4.174 4.640 -0.574 0.000 0.200 627 D C 1.994 178.302 176.300 0.013 0.000 0.978 627 D CA 0.906 54.859 54.000 -0.078 0.000 0.833 627 D CB 0.044 40.800 40.800 -0.073 0.000 0.961 627 D HN 0.200 nan 8.370 nan 0.000 0.470 628 Q N 0.306 120.139 119.800 0.056 0.000 2.016 628 Q HA -0.061 3.935 4.340 -0.574 0.000 0.200 628 Q C 2.366 178.465 176.000 0.166 0.000 0.978 628 Q CA 1.250 57.126 55.803 0.122 0.000 0.833 628 Q CB -0.199 28.629 28.738 0.151 0.000 0.895 628 Q HN 0.298 nan 8.270 nan 0.000 0.427 629 A N 1.023 123.956 122.820 0.188 0.000 1.940 629 A HA -0.201 3.775 4.320 -0.574 0.000 0.219 629 A C 2.067 179.771 177.584 0.200 0.000 1.176 629 A CA 1.296 53.468 52.037 0.225 0.000 0.631 629 A CB -0.652 18.503 19.000 0.259 0.000 0.814 629 A HN 0.356 nan 8.150 nan 0.000 0.446 630 L N -0.206 121.091 121.223 0.123 0.000 2.046 630 L HA -0.100 3.896 4.340 -0.574 0.000 0.208 630 L C 2.364 179.299 176.870 0.109 0.000 1.077 630 L CA 1.793 56.690 54.840 0.095 0.000 0.747 630 L CB -0.377 41.693 42.059 0.018 0.000 0.896 630 L HN 0.150 nan 8.230 nan 0.000 0.432 631 V N -0.013 119.968 119.914 0.112 0.000 2.295 631 V HA -0.244 3.532 4.120 -0.574 0.000 0.246 631 V C 2.652 178.848 176.094 0.169 0.000 1.049 631 V CA 1.913 64.286 62.300 0.123 0.000 1.024 631 V CB -0.746 31.149 31.823 0.120 0.000 0.648 631 V HN 0.475 nan 8.190 nan 0.000 0.447 632 E N 0.030 120.375 120.200 0.240 0.000 2.051 632 E HA -0.184 3.822 4.350 -0.574 0.000 0.192 632 E C 2.200 178.981 176.600 0.301 0.000 0.991 632 E CA 1.403 58.009 56.400 0.344 0.000 0.799 632 E CB -0.446 29.518 29.700 0.440 0.000 0.748 632 E HN 0.561 nan 8.360 nan 0.000 0.449 633 I N 1.956 122.726 120.570 0.334 0.000 2.145 633 I HA -0.337 3.489 4.170 -0.574 0.000 0.244 633 I C 2.143 178.375 176.117 0.192 0.000 1.075 633 I CA 1.255 62.768 61.300 0.354 0.000 1.332 633 I CB -0.351 37.865 38.000 0.360 0.000 1.033 633 I HN 0.113 nan 8.210 nan 0.000 0.410 634 N N 0.435 119.212 118.700 0.130 0.000 2.331 634 N HA -0.046 4.350 4.740 -0.574 0.000 0.180 634 N C 1.943 177.472 175.510 0.031 0.000 1.019 634 N CA 1.075 54.159 53.050 0.056 0.000 0.881 634 N CB 0.091 38.595 38.487 0.028 0.000 0.972 634 N HN 0.390 nan 8.380 nan 0.000 0.435 635 I N 1.209 121.795 120.570 0.027 0.000 2.315 635 I HA -0.194 3.632 4.170 -0.574 0.000 0.248 635 I C 2.408 178.425 176.117 -0.167 0.000 1.117 635 I CA 0.591 61.852 61.300 -0.065 0.000 1.404 635 I CB -0.145 37.796 38.000 -0.099 0.000 1.071 635 I HN 0.044 nan 8.210 nan 0.000 0.419 636 A N 0.288 122.982 122.820 -0.209 0.000 1.898 636 A HA -0.137 3.839 4.320 -0.574 0.000 0.216 636 A C 2.406 179.967 177.584 -0.037 0.000 1.181 636 A CA 1.493 53.345 52.037 -0.308 0.000 0.620 636 A CB -0.873 17.664 19.000 -0.773 0.000 0.819 636 A HN 0.225 nan 8.150 nan 0.000 0.442 637 V N 0.184 120.118 119.914 0.033 0.000 2.255 637 V HA -0.281 3.495 4.120 -0.574 0.000 0.247 637 V C 2.573 178.705 176.094 0.063 0.000 1.051 637 V CA 2.107 64.454 62.300 0.078 0.000 1.018 637 V CB -0.791 31.005 31.823 -0.046 0.000 0.641 637 V HN 0.580 nan 8.190 nan 0.000 0.445 638 L N -1.435 119.793 121.223 0.008 0.000 2.131 638 L HA -0.202 3.794 4.340 -0.574 0.000 0.210 638 L C 2.472 179.397 176.870 0.092 0.000 1.092 638 L CA 1.831 56.685 54.840 0.023 0.000 0.759 638 L CB -0.647 41.422 42.059 0.016 0.000 0.903 638 L HN 0.444 nan 8.230 nan 0.000 0.435 639 Y N 0.381 120.650 120.300 -0.053 0.000 2.163 639 Y HA -0.222 3.985 4.550 -0.573 0.000 0.288 639 Y C 2.773 178.668 175.900 -0.009 0.000 1.136 639 Y CA 1.587 59.639 58.100 -0.079 0.000 1.147 639 Y CB -0.301 38.036 38.460 -0.206 0.000 0.987 639 Y HN 0.028 nan 8.280 nan 0.000 0.509 640 S N 0.407 116.075 115.700 -0.053 0.000 2.353 640 S HA -0.200 3.926 4.470 -0.574 0.000 0.222 640 S C 1.819 176.389 174.600 -0.050 0.000 1.035 640 S CA 1.745 59.898 58.200 -0.080 0.000 1.025 640 S CB -0.835 62.431 63.200 0.111 0.000 0.902 640 S HN 0.453 nan 8.310 nan 0.000 0.440 641 F N 1.868 121.765 119.950 -0.088 0.000 2.095 641 F HA -0.172 4.011 4.527 -0.574 0.000 0.298 641 F C 2.707 178.450 175.800 -0.095 0.000 1.104 641 F CA 1.419 59.388 58.000 -0.052 0.000 1.232 641 F CB -0.819 38.180 39.000 -0.002 0.000 0.987 641 F HN 0.231 nan 8.300 nan 0.000 0.475 642 Q N -0.679 119.159 119.800 0.065 0.000 2.061 642 Q HA -0.180 3.815 4.340 -0.574 0.000 0.204 642 Q C 2.348 178.267 176.000 -0.135 0.000 0.984 642 Q CA 1.956 57.736 55.803 -0.038 0.000 0.846 642 Q CB -0.478 28.236 28.738 -0.040 0.000 0.902 642 Q HN 0.238 nan 8.270 nan 0.000 0.421 643 S N 0.754 116.286 115.700 -0.279 0.000 2.442 643 S HA -0.113 4.013 4.470 -0.574 0.000 0.236 643 S C 0.734 175.215 174.600 -0.197 0.000 1.007 643 S CA 1.123 59.133 58.200 -0.317 0.000 0.965 643 S CB -0.035 62.818 63.200 -0.577 0.000 0.773 643 S HN 0.313 nan 8.310 nan 0.000 0.504 644 D N 0.147 120.443 120.400 -0.175 0.000 2.349 644 D HA 0.175 4.471 4.640 -0.574 0.000 0.214 644 D C 0.328 176.561 176.300 -0.112 0.000 1.063 644 D CA 0.101 54.015 54.000 -0.144 0.000 0.847 644 D CB 0.081 40.771 40.800 -0.182 0.000 0.933 644 D HN 0.053 nan 8.370 nan 0.000 0.513 645 K N -0.058 120.287 120.400 -0.090 0.000 3.096 645 K HA -0.141 3.835 4.320 -0.574 0.000 0.266 645 K C -1.222 175.348 176.600 -0.049 0.000 1.043 645 K CA 0.149 56.398 56.287 -0.063 0.000 0.758 645 K CB -1.504 30.958 32.500 -0.063 0.000 1.260 645 K HN -0.020 nan 8.250 nan 0.000 0.481 646 V N 1.486 121.385 119.914 -0.024 0.000 2.398 646 V HA 0.274 4.050 4.120 -0.574 0.000 0.286 646 V C 0.625 176.805 176.094 0.143 0.000 1.026 646 V CA -0.650 61.669 62.300 0.031 0.000 0.868 646 V CB 1.852 33.636 31.823 -0.064 0.000 0.982 646 V HN 0.340 nan 8.190 nan 0.000 0.443 647 T N 6.489 121.075 114.554 0.052 0.000 2.905 647 T HA 0.355 4.361 4.350 -0.574 0.000 0.299 647 T C -0.244 174.510 174.700 0.090 0.000 1.024 647 T CA 0.905 62.957 62.100 -0.081 0.000 1.151 647 T CB 0.020 68.663 68.868 -0.375 0.000 0.987 647 T HN 0.579 nan 8.240 nan 0.000 0.535 648 I N 2.565 123.144 120.570 0.015 0.000 2.842 648 I HA 0.599 4.425 4.170 -0.574 0.000 0.297 648 I C -1.442 174.710 176.117 0.058 0.000 1.380 648 I CA -0.975 60.375 61.300 0.084 0.000 1.018 648 I CB 1.898 39.877 38.000 -0.036 0.000 1.311 648 I HN 0.449 nan 8.210 nan 0.000 0.439 649 V N 5.455 125.467 119.914 0.164 0.000 2.680 649 V HA 0.513 4.289 4.120 -0.574 0.000 0.309 649 V C -1.033 175.125 176.094 0.106 0.000 1.052 649 V CA -0.237 62.154 62.300 0.152 0.000 0.908 649 V CB 2.216 34.209 31.823 0.284 0.000 1.001 649 V HN 0.879 nan 8.190 nan 0.000 0.431 650 D N 3.657 124.100 120.400 0.073 0.000 2.329 650 D HA 0.211 4.507 4.640 -0.574 0.000 0.246 650 D C 1.245 177.560 176.300 0.024 0.000 1.111 650 D CA 0.021 54.052 54.000 0.053 0.000 0.941 650 D CB 0.573 41.386 40.800 0.022 0.000 1.169 650 D HN 0.742 nan 8.370 nan 0.000 0.441 651 H N 0.474 119.489 119.070 -0.091 0.000 2.456 651 H HA -0.163 4.049 4.556 -0.574 0.000 0.296 651 H C 0.956 176.190 175.328 -0.157 0.000 1.079 651 H CA 1.365 57.322 56.048 -0.153 0.000 1.322 651 H CB -0.606 29.015 29.762 -0.235 0.000 1.388 651 H HN 0.546 nan 8.280 nan 0.000 0.538 652 H N 0.654 119.511 119.070 -0.355 0.000 2.326 652 H HA -0.079 4.133 4.556 -0.573 0.000 0.301 652 H C 2.501 177.809 175.328 -0.034 0.000 1.081 652 H CA 1.442 57.385 56.048 -0.174 0.000 1.334 652 H CB -0.135 29.501 29.762 -0.210 0.000 1.385 652 H HN 0.430 nan 8.280 nan 0.000 0.504 653 S N 0.645 116.400 115.700 0.092 0.000 2.355 653 S HA -0.106 4.020 4.470 -0.574 0.000 0.222 653 S C 2.477 177.151 174.600 0.124 0.000 1.031 653 S CA 1.191 59.451 58.200 0.099 0.000 0.993 653 S CB -0.329 62.922 63.200 0.085 0.000 0.859 653 S HN 0.448 nan 8.310 nan 0.000 0.453 654 A N 1.041 123.937 122.820 0.127 0.000 1.883 654 A HA -0.118 3.858 4.320 -0.574 0.000 0.217 654 A C 2.534 180.221 177.584 0.171 0.000 1.186 654 A CA 2.687 54.817 52.037 0.156 0.000 0.624 654 A CB -1.789 17.293 19.000 0.136 0.000 0.822 654 A HN 0.822 nan 8.150 nan 0.000 0.444 655 T N -2.527 112.111 114.554 0.141 0.000 2.857 655 T HA -0.106 3.900 4.350 -0.574 0.000 0.266 655 T C 1.770 176.606 174.700 0.226 0.000 1.048 655 T CA 1.325 63.530 62.100 0.175 0.000 1.139 655 T CB -0.339 68.599 68.868 0.116 0.000 0.874 655 T HN 0.563 nan 8.240 nan 0.000 0.455 656 E N 1.165 121.470 120.200 0.175 0.000 2.085 656 E HA -0.149 3.857 4.350 -0.574 0.000 0.194 656 E C 2.374 179.067 176.600 0.156 0.000 0.994 656 E CA 1.379 57.871 56.400 0.153 0.000 0.801 656 E CB -0.233 29.538 29.700 0.118 0.000 0.743 656 E HN 0.542 nan 8.360 nan 0.000 0.453 657 S N 0.205 116.006 115.700 0.169 0.000 2.368 657 S HA -0.150 3.976 4.470 -0.574 0.000 0.225 657 S C 1.516 176.236 174.600 0.200 0.000 1.030 657 S CA 1.096 59.395 58.200 0.164 0.000 0.999 657 S CB -0.422 62.879 63.200 0.168 0.000 0.844 657 S HN 0.372 nan 8.310 nan 0.000 0.459 658 F N 2.240 122.262 119.950 0.120 0.000 2.186 658 F HA -0.060 4.123 4.527 -0.574 0.000 0.299 658 F C 1.778 177.676 175.800 0.164 0.000 1.090 658 F CA 0.908 59.001 58.000 0.154 0.000 1.307 658 F CB -0.179 38.894 39.000 0.123 0.000 1.019 658 F HN 0.091 nan 8.300 nan 0.000 0.489 659 I N 0.608 121.269 120.570 0.152 0.000 2.226 659 I HA -0.281 3.545 4.170 -0.574 0.000 0.245 659 I C 2.416 178.514 176.117 -0.031 0.000 1.100 659 I CA 1.372 62.700 61.300 0.046 0.000 1.374 659 I CB -1.348 36.727 38.000 0.125 0.000 1.057 659 I HN 0.213 nan 8.210 nan 0.000 0.413 660 K N 0.120 120.533 120.400 0.020 0.000 2.026 660 K HA -0.267 3.709 4.320 -0.574 0.000 0.208 660 K C 2.349 178.946 176.600 -0.005 0.000 1.048 660 K CA 1.699 57.997 56.287 0.018 0.000 0.929 660 K CB -0.241 32.290 32.500 0.052 0.000 0.713 660 K HN 0.268 nan 8.250 nan 0.000 0.439 661 H N 0.520 119.514 119.070 -0.126 0.000 2.319 661 H HA -0.120 4.092 4.556 -0.573 0.000 0.299 661 H C 2.097 177.277 175.328 -0.246 0.000 1.092 661 H CA 2.357 58.301 56.048 -0.173 0.000 1.302 661 H CB -0.132 29.510 29.762 -0.199 0.000 1.373 661 H HN 0.145 nan 8.280 nan 0.000 0.497 662 M N 0.131 119.433 119.600 -0.496 0.000 2.065 662 M HA -0.195 3.941 4.480 -0.574 0.000 0.259 662 M C 2.016 178.258 176.300 -0.097 0.000 1.069 662 M CA 2.326 57.383 55.300 -0.406 0.000 1.110 662 M CB -0.044 32.355 32.600 -0.334 0.000 1.328 662 M HN 0.457 nan 8.290 nan 0.000 0.405 663 E N -0.291 119.862 120.200 -0.080 0.000 2.204 663 E HA -0.182 3.824 4.350 -0.574 0.000 0.195 663 E C 1.594 178.184 176.600 -0.017 0.000 0.990 663 E CA 0.905 57.293 56.400 -0.020 0.000 0.821 663 E CB -0.252 29.425 29.700 -0.038 0.000 0.750 663 E HN 0.537 nan 8.360 nan 0.000 0.477 664 N N 0.979 119.634 118.700 -0.074 0.000 2.106 664 N HA -0.128 4.268 4.740 -0.574 0.000 0.188 664 N C 1.642 177.093 175.510 -0.099 0.000 1.029 664 N CA 0.888 53.900 53.050 -0.063 0.000 0.848 664 N CB -0.055 38.413 38.487 -0.033 0.000 1.007 664 N HN 0.177 nan 8.380 nan 0.000 0.423 665 E N 0.059 120.123 120.200 -0.227 0.000 2.106 665 E HA -0.120 3.886 4.350 -0.574 0.000 0.192 665 E C 1.820 178.278 176.600 -0.237 0.000 0.984 665 E CA 0.658 56.886 56.400 -0.286 0.000 0.806 665 E CB -0.359 29.044 29.700 -0.494 0.000 0.750 665 E HN 0.498 nan 8.360 nan 0.000 0.458 666 Y N 1.496 121.701 120.300 -0.158 0.000 2.200 666 Y HA -0.176 4.030 4.550 -0.573 0.000 0.290 666 Y C 2.616 178.460 175.900 -0.093 0.000 1.137 666 Y CA 1.904 59.939 58.100 -0.108 0.000 1.163 666 Y CB -0.088 38.318 38.460 -0.090 0.000 0.988 666 Y HN 0.087 nan 8.280 nan 0.000 0.518 667 R N -1.797 118.736 120.500 0.056 0.000 2.193 667 R HA -0.002 3.994 4.340 -0.574 0.000 0.213 667 R C 1.412 177.697 176.300 -0.024 0.000 1.055 667 R CA 1.608 57.714 56.100 0.011 0.000 0.995 667 R CB -0.957 29.347 30.300 0.007 0.000 0.893 667 R HN 0.230 nan 8.270 nan 0.000 0.459 668 C N -0.620 118.653 119.300 -0.045 0.000 3.070 668 C HA 0.415 4.531 4.460 -0.574 0.000 0.280 668 C C 1.836 176.785 174.990 -0.068 0.000 1.264 668 C CA -0.420 58.572 59.018 -0.043 0.000 1.690 668 C CB -0.303 27.427 27.740 -0.017 0.000 2.049 668 C HN 0.575 nan 8.230 nan 0.000 0.636 669 R N -0.440 119.991 120.500 -0.116 0.000 2.591 669 R HA 0.242 4.238 4.340 -0.574 0.000 0.288 669 R C 1.254 177.448 176.300 -0.177 0.000 0.947 669 R CA 0.950 56.966 56.100 -0.141 0.000 1.085 669 R CB 0.524 30.718 30.300 -0.176 0.000 1.618 669 R HN 0.324 nan 8.270 nan 0.000 0.524 670 G N 0.192 108.876 108.800 -0.193 0.000 2.136 670 G HA2 -0.131 3.485 3.960 -0.574 0.000 0.242 670 G HA3 -0.131 3.485 3.960 -0.574 0.000 0.242 670 G C 0.122 174.806 174.900 -0.360 0.000 0.989 670 G CA 0.164 45.141 45.100 -0.206 0.000 0.682 670 G HN 0.818 nan 8.290 nan 0.000 0.522 671 G N -2.405 106.004 108.800 -0.652 0.000 2.336 671 G HA2 0.541 4.157 3.960 -0.574 0.000 0.300 671 G HA3 0.541 4.157 3.960 -0.574 0.000 0.300 671 G C -0.867 173.572 174.900 -0.769 0.000 1.375 671 G CA 0.393 44.830 45.100 -1.105 0.000 0.885 671 G HN 1.909 nan 8.290 nan 0.000 0.599 672 C N 2.132 121.075 119.300 -0.594 0.000 2.887 672 C HA 0.678 4.794 4.460 -0.574 0.000 0.379 672 C C -2.570 172.317 174.990 -0.172 0.000 1.064 672 C CA -1.146 57.687 59.018 -0.308 0.000 1.282 672 C CB 0.968 28.533 27.740 -0.292 0.000 1.749 672 C HN 0.707 nan 8.230 nan 0.000 0.489 673 P HA 0.425 nan 4.420 nan 0.000 0.271 673 P C -0.625 176.574 177.300 -0.169 0.000 1.220 673 P CA 0.599 63.326 63.100 -0.621 0.000 0.768 673 P CB 1.109 32.287 31.700 -0.870 0.000 0.848 674 A N 2.446 125.238 122.820 -0.047 0.000 2.517 674 A HA 0.422 4.398 4.320 -0.574 0.000 0.297 674 A C -1.256 176.400 177.584 0.121 0.000 1.050 674 A CA -0.539 51.569 52.037 0.119 0.000 0.694 674 A CB 1.295 20.502 19.000 0.345 0.000 1.277 674 A HN 0.438 nan 8.150 nan 0.000 0.400 675 D N 1.937 122.401 120.400 0.106 0.000 2.473 675 D HA 0.168 4.464 4.640 -0.574 0.000 0.226 675 D C 0.733 177.194 176.300 0.270 0.000 1.089 675 D CA -0.489 53.610 54.000 0.165 0.000 0.883 675 D CB 0.394 41.240 40.800 0.076 0.000 1.029 675 D HN 0.606 nan 8.370 nan 0.000 0.517 676 W N 4.049 125.405 121.300 0.094 0.000 2.342 676 W HA -0.226 4.090 4.660 -0.573 0.000 0.297 676 W C 1.529 178.096 176.519 0.080 0.000 1.213 676 W CA 0.988 58.371 57.345 0.064 0.000 1.251 676 W CB 0.120 29.595 29.460 0.026 0.000 1.136 676 W HN 0.285 nan 8.180 nan 0.000 0.526 677 V N -0.135 120.115 119.914 0.561 0.000 2.469 677 V HA -0.313 3.463 4.120 -0.574 0.000 0.251 677 V C 1.473 177.642 176.094 0.124 0.000 1.064 677 V CA 2.108 64.659 62.300 0.419 0.000 1.066 677 V CB -0.877 31.203 31.823 0.427 0.000 0.667 677 V HN 0.322 nan 8.190 nan 0.000 0.461 678 W N -1.574 119.724 121.300 -0.003 0.000 2.683 678 W HA 0.237 4.552 4.660 -0.575 0.000 0.267 678 W C 2.153 178.579 176.519 -0.154 0.000 1.243 678 W CA -0.118 57.194 57.345 -0.056 0.000 1.380 678 W CB -0.195 29.258 29.460 -0.012 0.000 1.063 678 W HN 0.067 nan 8.180 nan 0.000 0.599 679 I N 0.130 120.682 120.570 -0.031 0.000 2.252 679 I HA -0.101 3.725 4.170 -0.574 0.000 0.245 679 I C 0.742 176.670 176.117 -0.315 0.000 1.102 679 I CA 0.818 61.968 61.300 -0.250 0.000 1.385 679 I CB -1.691 36.068 38.000 -0.402 0.000 1.064 679 I HN -0.396 nan 8.210 nan 0.000 0.414 680 V N 4.249 123.876 119.914 -0.477 0.000 2.485 680 V HA 0.041 3.817 4.120 -0.574 0.000 0.287 680 V C -1.883 174.027 176.094 -0.306 0.000 1.022 680 V CA -0.903 61.094 62.300 -0.504 0.000 1.067 680 V CB -0.246 30.994 31.823 -0.971 0.000 0.967 680 V HN 0.149 nan 8.190 nan 0.000 0.479 681 P HA 0.176 nan 4.420 nan 0.000 0.272 681 P C -1.937 175.232 177.300 -0.219 0.000 1.230 681 P CA -1.301 61.678 63.100 -0.202 0.000 0.788 681 P CB 0.084 31.673 31.700 -0.185 0.000 0.949 682 P HA 0.057 nan 4.420 nan 0.000 0.253 682 P C -0.088 177.094 177.300 -0.197 0.000 1.260 682 P CA 0.905 63.885 63.100 -0.200 0.000 0.800 682 P CB 0.048 31.630 31.700 -0.196 0.000 1.162 683 M N -4.442 115.001 119.600 -0.260 0.000 2.550 683 M HA 0.550 4.685 4.480 -0.574 0.000 0.292 683 M C -0.297 175.885 176.300 -0.197 0.000 1.221 683 M CA -0.638 54.527 55.300 -0.225 0.000 0.873 683 M CB 2.025 34.479 32.600 -0.243 0.000 1.727 683 M HN -0.363 nan 8.290 nan 0.000 0.459 684 S N 0.540 116.177 115.700 -0.104 0.000 3.587 684 S HA -0.170 3.956 4.470 -0.574 0.000 0.337 684 S C 1.074 175.636 174.600 -0.064 0.000 1.119 684 S CA 0.836 59.016 58.200 -0.034 0.000 0.976 684 S CB -1.911 61.352 63.200 0.106 0.000 0.922 684 S HN 1.191 nan 8.310 nan 0.000 0.503 685 G N 2.158 110.880 108.800 -0.130 0.000 2.553 685 G HA2 -0.311 3.305 3.960 -0.574 0.000 0.218 685 G HA3 -0.311 3.305 3.960 -0.574 0.000 0.218 685 G C 1.475 176.205 174.900 -0.283 0.000 1.195 685 G CA 1.557 46.579 45.100 -0.130 0.000 0.779 685 G HN 1.247 nan 8.290 nan 0.000 0.577 686 S N 0.736 116.006 115.700 -0.717 0.000 2.515 686 S HA 0.014 4.140 4.470 -0.574 0.000 0.231 686 S C 2.122 176.647 174.600 -0.124 0.000 0.987 686 S CA 0.993 58.631 58.200 -0.937 0.000 0.936 686 S CB -0.402 62.140 63.200 -1.096 0.000 0.766 686 S HN 0.728 nan 8.310 nan 0.000 0.528 687 I N 0.877 121.435 120.570 -0.019 0.000 3.812 687 I HA 0.250 4.076 4.170 -0.574 0.000 0.320 687 I C 0.392 176.635 176.117 0.210 0.000 1.276 687 I CA -0.303 61.074 61.300 0.128 0.000 1.164 687 I CB -0.611 37.461 38.000 0.120 0.000 1.009 687 I HN 0.186 nan 8.210 nan 0.000 0.431 688 T N -1.671 112.998 114.554 0.192 0.000 2.902 688 T HA 0.450 4.456 4.350 -0.574 0.000 0.283 688 T C -1.622 173.246 174.700 0.279 0.000 1.009 688 T CA -1.968 60.260 62.100 0.213 0.000 1.051 688 T CB 1.618 70.562 68.868 0.128 0.000 0.999 688 T HN -0.095 nan 8.240 nan 0.000 0.474 689 P HA -0.059 nan 4.420 nan 0.000 0.225 689 P C 1.718 179.220 177.300 0.337 0.000 1.148 689 P CA 0.675 63.964 63.100 0.314 0.000 0.779 689 P CB -0.347 31.485 31.700 0.219 0.000 0.780 690 V N -4.304 115.759 119.914 0.248 0.000 2.667 690 V HA -0.152 3.624 4.120 -0.574 0.000 0.252 690 V C 2.304 178.493 176.094 0.158 0.000 1.065 690 V CA 0.975 63.388 62.300 0.187 0.000 1.083 690 V CB -2.126 29.730 31.823 0.055 0.000 0.692 690 V HN -0.120 nan 8.190 nan 0.000 0.468 691 F N 1.790 121.738 119.950 -0.004 0.000 2.171 691 F HA -0.136 4.047 4.527 -0.574 0.000 0.300 691 F C 2.446 178.372 175.800 0.210 0.000 1.090 691 F CA 2.122 60.120 58.000 -0.003 0.000 1.293 691 F CB -0.251 38.619 39.000 -0.216 0.000 1.013 691 F HN 0.271 nan 8.300 nan 0.000 0.486 692 H N -1.081 118.286 119.070 0.495 0.000 2.533 692 H HA 0.107 4.319 4.556 -0.573 0.000 0.271 692 H C 0.230 175.798 175.328 0.401 0.000 1.000 692 H CA 0.165 56.471 56.048 0.430 0.000 1.149 692 H CB -0.109 29.894 29.762 0.402 0.000 1.375 692 H HN 0.229 nan 8.280 nan 0.000 0.582 693 Q N 1.978 122.052 119.800 0.457 0.000 2.368 693 Q HA 0.152 4.148 4.340 -0.574 0.000 0.256 693 Q C -0.620 175.609 176.000 0.382 0.000 0.980 693 Q CA -0.416 55.609 55.803 0.370 0.000 0.887 693 Q CB 0.680 29.614 28.738 0.327 0.000 1.221 693 Q HN 0.233 nan 8.270 nan 0.000 0.458 694 E N 3.552 123.926 120.200 0.290 0.000 2.414 694 E HA 0.178 4.184 4.350 -0.574 0.000 0.263 694 E C -0.479 176.254 176.600 0.221 0.000 1.000 694 E CA 0.467 56.995 56.400 0.214 0.000 0.914 694 E CB 0.709 30.516 29.700 0.178 0.000 0.948 694 E HN 0.593 nan 8.360 nan 0.000 0.444 695 M N 2.519 122.261 119.600 0.236 0.000 2.572 695 M HA 0.409 4.544 4.480 -0.574 0.000 0.299 695 M C -0.990 175.439 176.300 0.215 0.000 1.205 695 M CA -0.727 54.733 55.300 0.267 0.000 0.876 695 M CB 1.710 34.516 32.600 0.342 0.000 1.728 695 M HN 0.234 nan 8.290 nan 0.000 0.458 696 L N 1.599 122.969 121.223 0.245 0.000 2.317 696 L HA 0.515 4.511 4.340 -0.574 0.000 0.281 696 L C -0.391 176.599 176.870 0.201 0.000 1.024 696 L CA -0.426 54.563 54.840 0.248 0.000 0.810 696 L CB 1.524 43.784 42.059 0.335 0.000 1.240 696 L HN 0.694 nan 8.230 nan 0.000 0.427 697 N N 2.715 121.524 118.700 0.181 0.000 2.392 697 N HA 0.531 4.927 4.740 -0.574 0.000 0.283 697 N C -1.757 173.854 175.510 0.168 0.000 1.003 697 N CA -0.375 52.715 53.050 0.067 0.000 0.892 697 N CB 1.439 39.969 38.487 0.073 0.000 1.193 697 N HN 0.505 nan 8.380 nan 0.000 0.487 698 Y N 0.170 120.499 120.300 0.048 0.000 2.656 698 Y HA 0.491 4.697 4.550 -0.573 0.000 0.334 698 Y C -1.339 174.574 175.900 0.023 0.000 1.179 698 Y CA -1.319 56.806 58.100 0.041 0.000 1.050 698 Y CB 0.854 39.352 38.460 0.064 0.000 1.308 698 Y HN 0.164 nan 8.280 nan 0.000 0.456 699 R N 2.520 123.126 120.500 0.178 0.000 2.246 699 R HA 0.601 4.597 4.340 -0.574 0.000 0.332 699 R C -1.347 175.020 176.300 0.112 0.000 0.974 699 R CA -0.604 55.540 56.100 0.074 0.000 0.837 699 R CB 1.465 31.796 30.300 0.052 0.000 1.145 699 R HN 0.712 nan 8.270 nan 0.000 0.467 700 L N 0.802 122.062 121.223 0.062 0.000 2.334 700 L HA 0.547 4.543 4.340 -0.574 0.000 0.270 700 L C 0.510 177.391 176.870 0.019 0.000 1.018 700 L CA -0.735 54.145 54.840 0.067 0.000 0.811 700 L CB 2.121 44.218 42.059 0.063 0.000 1.271 700 L HN 0.413 nan 8.230 nan 0.000 0.443 701 T N 0.945 115.520 114.554 0.035 0.000 2.887 701 T HA 0.526 4.532 4.350 -0.574 0.000 0.288 701 T C -2.602 172.142 174.700 0.073 0.000 1.021 701 T CA -1.634 60.480 62.100 0.025 0.000 1.000 701 T CB 1.904 70.790 68.868 0.030 0.000 1.034 701 T HN 0.222 nan 8.240 nan 0.000 0.467 702 P HA 0.271 nan 4.420 nan 0.000 0.268 702 P C -1.192 176.020 177.300 -0.147 0.000 1.208 702 P CA -0.130 62.936 63.100 -0.056 0.000 0.777 702 P CB 0.462 32.125 31.700 -0.062 0.000 0.875 703 S N 0.218 115.777 115.700 -0.236 0.000 2.570 703 S HA 0.647 4.773 4.470 -0.574 0.000 0.270 703 S C -1.228 173.133 174.600 -0.399 0.000 1.149 703 S CA -0.872 57.167 58.200 -0.269 0.000 0.837 703 S CB 0.639 63.765 63.200 -0.123 0.000 1.124 703 S HN 0.123 nan 8.310 nan 0.000 0.465 704 F N 1.375 121.253 119.950 -0.121 0.000 2.394 704 F HA 0.617 4.799 4.527 -0.574 0.000 0.340 704 F C 0.969 176.654 175.800 -0.191 0.000 1.105 704 F CA -0.246 57.675 58.000 -0.133 0.000 1.124 704 F CB 1.140 40.041 39.000 -0.164 0.000 1.145 704 F HN 0.482 nan 8.300 nan 0.000 0.505 705 E N 1.937 122.145 120.200 0.013 0.000 2.336 705 E HA 0.279 4.285 4.350 -0.574 0.000 0.267 705 E C -1.232 175.287 176.600 -0.135 0.000 0.906 705 E CA -0.915 55.416 56.400 -0.114 0.000 0.781 705 E CB 2.019 31.703 29.700 -0.027 0.000 1.261 705 E HN 0.466 nan 8.360 nan 0.000 0.436 706 Y N 0.854 121.169 120.300 0.025 0.000 2.299 706 Y HA 0.148 4.353 4.550 -0.575 0.000 0.335 706 Y C 1.080 176.970 175.900 -0.018 0.000 1.287 706 Y CA -0.067 58.032 58.100 -0.001 0.000 1.424 706 Y CB 0.799 39.245 38.460 -0.023 0.000 1.326 706 Y HN 0.287 nan 8.280 nan 0.000 0.567 707 Q N 0.896 120.780 119.800 0.140 0.000 2.418 707 Q HA 0.536 4.532 4.340 -0.574 0.000 0.282 707 Q C -3.088 172.871 176.000 -0.069 0.000 1.044 707 Q CA -2.405 53.410 55.803 0.020 0.000 0.813 707 Q CB 1.927 30.663 28.738 -0.002 0.000 1.428 707 Q HN 0.308 nan 8.270 nan 0.000 0.402 708 P HA 0.069 nan 4.420 nan 0.000 0.269 708 P C -0.724 176.360 177.300 -0.360 0.000 1.209 708 P CA -0.044 62.932 63.100 -0.208 0.000 0.776 708 P CB 0.406 31.996 31.700 -0.183 0.000 0.876 709 D N 3.403 123.472 120.400 -0.551 0.000 2.533 709 D HA -0.023 4.273 4.640 -0.574 0.000 0.236 709 D C -1.271 174.425 176.300 -1.006 0.000 1.137 709 D CA -0.750 52.645 54.000 -1.008 0.000 0.867 709 D CB 0.195 39.949 40.800 -1.743 0.000 1.170 709 D HN 0.232 nan 8.370 nan 0.000 0.474 710 P HA -0.128 nan 4.420 nan 0.000 0.219 710 P C 1.300 178.076 177.300 -0.874 0.000 1.146 710 P CA 1.065 63.592 63.100 -0.954 0.000 0.808 710 P CB -0.071 30.723 31.700 -1.509 0.000 0.779 711 W N -0.446 120.372 121.300 -0.803 0.000 2.584 711 W HA 0.105 4.418 4.660 -0.579 0.000 0.264 711 W C 1.064 177.515 176.519 -0.114 0.000 1.264 711 W CA 0.352 57.456 57.345 -0.402 0.000 1.306 711 W CB -2.106 27.294 29.460 -0.100 0.000 1.110 711 W HN -0.178 nan 8.180 nan 0.000 0.606 712 N N 0.412 118.954 118.700 -0.263 0.000 2.521 712 N HA 0.011 4.406 4.740 -0.574 0.000 0.188 712 N C 0.685 176.135 175.510 -0.099 0.000 1.146 712 N CA 1.479 54.465 53.050 -0.106 0.000 0.893 712 N CB 0.203 38.567 38.487 -0.204 0.000 0.975 712 N HN 0.313 nan 8.380 nan 0.000 0.451 713 T N -1.709 112.758 114.554 -0.144 0.000 3.469 713 T HA -0.020 3.986 4.350 -0.574 0.000 0.242 713 T C 0.050 174.680 174.700 -0.116 0.000 0.994 713 T CA -0.381 61.642 62.100 -0.129 0.000 1.152 713 T CB -0.003 68.763 68.868 -0.169 0.000 1.205 713 T HN 0.261 nan 8.240 nan 0.000 0.372 714 H N 3.795 122.721 119.070 -0.241 0.000 3.140 714 H HA 0.261 4.476 4.556 -0.568 0.000 0.316 714 H C -0.049 175.081 175.328 -0.329 0.000 0.986 714 H CA 0.028 55.931 56.048 -0.242 0.000 1.397 714 H CB 0.300 29.934 29.762 -0.214 0.000 1.377 714 H HN 0.184 nan 8.280 nan 0.000 0.585 715 V N 3.122 122.505 119.914 -0.886 0.000 2.617 715 V HA 0.314 4.090 4.120 -0.574 0.000 0.298 715 V C 0.084 175.686 176.094 -0.819 0.000 1.048 715 V CA -1.127 60.787 62.300 -0.644 0.000 0.964 715 V CB 0.668 32.328 31.823 -0.272 0.000 1.004 715 V HN 0.761 nan 8.190 nan 0.000 0.466 716 W N 0.000 121.222 121.300 -0.130 0.000 2.388 716 W HA 0.000 4.309 4.660 -0.585 0.000 0.303 716 W CA 0.000 57.368 57.345 0.039 0.000 1.226 716 W CB 0.000 29.520 29.460 0.101 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535