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 1knb_1_A DATA FIRST_RESID 396 DATA SEQUENCE NDKLTLWTTP APSPNCRLNA EKDAKLTLVL TKCGSQILAT VSVLAVKGSL DATA SEQUENCE APISGTVQSA HLIIRFDENG VLLNNSFLDP EYWNFRNGDL TEGTAYTNAV DATA SEQUENCE GFMPNLSAYP KSHGKTAKSN IVSQVYLNGD KTKPVTLTIT LNGTQETGDT DATA SEQUENCE TPSAYSMSFS WDWSGHNYIN EIFATSSYTF SYIAQE 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 396 N HA 0.000 nan 4.740 nan 0.000 0.220 396 N C 0.000 175.381 175.510 -0.215 0.000 1.280 396 N CA 0.000 52.955 53.050 -0.159 0.000 0.885 396 N CB 0.000 38.420 38.487 -0.111 0.000 1.341 397 D N 0.990 121.290 120.400 -0.166 0.000 2.191 397 D HA -0.060 nan 4.640 nan 0.000 0.221 397 D C 1.155 177.354 176.300 -0.169 0.000 1.006 397 D CA 2.767 56.666 54.000 -0.168 0.000 0.910 397 D CB 0.272 40.996 40.800 -0.126 0.000 1.031 397 D HN 0.228 8.517 8.370 -0.136 0.000 0.447 398 K N -0.798 119.460 120.400 -0.235 0.000 2.504 398 K HA -0.086 nan 4.320 nan 0.000 0.195 398 K C 1.128 177.663 176.600 -0.109 0.000 1.036 398 K CA 1.073 57.099 56.287 -0.436 0.000 0.984 398 K CB -0.505 31.714 32.500 -0.467 0.000 0.788 398 K HN 0.162 8.288 8.250 -0.206 0.000 0.488 399 L N -3.850 117.372 121.223 -0.001 0.000 2.640 399 L HA 0.121 nan 4.340 nan 0.000 0.230 399 L C -1.198 175.824 176.870 0.253 0.000 1.123 399 L CA -0.178 54.744 54.840 0.137 0.000 0.900 399 L CB 0.525 42.567 42.059 -0.028 0.000 1.146 399 L HN -0.456 7.652 8.230 -0.082 0.072 0.484 400 T N 2.035 116.630 114.554 0.069 0.000 2.840 400 T HA 0.526 nan 4.350 nan 0.000 0.287 400 T C -2.484 171.950 174.700 -0.442 0.000 0.991 400 T CA 0.185 62.178 62.100 -0.179 0.000 0.964 400 T CB 1.865 70.452 68.868 -0.470 0.000 0.954 400 T HN -0.528 7.565 8.240 0.022 0.160 0.438 401 L N 7.643 128.451 121.223 -0.692 0.000 2.325 401 L HA 0.853 nan 4.340 nan 0.000 0.281 401 L C -2.824 173.633 176.870 -0.688 0.000 1.004 401 L CA -1.650 52.526 54.840 -1.107 0.000 0.823 401 L CB 2.484 43.485 42.059 -1.764 0.000 1.236 401 L HN 0.378 8.326 8.230 -0.470 0.000 0.415 402 W N 4.242 125.088 121.300 -0.757 0.000 3.003 402 W HA 0.726 nan 4.660 nan 0.000 0.362 402 W C -1.584 174.879 176.519 -0.094 0.000 1.213 402 W CA -2.381 54.756 57.345 -0.347 0.000 1.157 402 W CB 1.289 30.684 29.460 -0.107 0.000 1.493 402 W HN 0.693 8.633 8.180 -0.401 0.000 0.589 403 T N -3.707 111.033 114.554 0.310 0.000 3.086 403 T HA 0.159 nan 4.350 nan 0.000 0.250 403 T C -0.853 173.727 174.700 -0.199 0.000 1.074 403 T CA -0.165 62.074 62.100 0.232 0.000 0.988 403 T CB 0.113 69.119 68.868 0.231 0.000 0.988 403 T HN 0.077 8.517 8.240 0.333 0.000 0.530 404 T N -1.714 112.306 114.554 -0.890 0.000 0.541 404 T HA -0.156 nan 4.350 nan 0.000 0.774 404 T C -1.849 172.222 174.700 -1.049 0.000 0.992 404 T CA -0.705 60.532 62.100 -1.439 0.000 4.077 404 T CB -1.541 66.925 68.868 -0.669 0.000 2.303 404 T HN -0.584 6.892 8.240 -1.102 0.103 0.398 405 P HA -0.094 nan 4.420 nan 0.000 0.225 405 P C -1.449 175.677 177.300 -0.291 0.000 1.156 405 P CA 1.521 64.314 63.100 -0.513 0.000 0.787 405 P CB 0.297 31.763 31.700 -0.390 0.000 0.802 406 A N -0.415 122.229 122.820 -0.294 0.000 3.216 406 A HA 0.320 nan 4.320 nan 0.000 0.321 406 A C -2.529 174.926 177.584 -0.215 0.000 1.042 406 A CA -2.294 49.622 52.037 -0.202 0.000 0.838 406 A CB 0.207 19.109 19.000 -0.164 0.000 1.136 406 A HN -0.359 7.570 8.150 -0.369 0.000 0.483 407 P HA 0.077 nan 4.420 nan 0.000 0.274 407 P C -0.910 176.316 177.300 -0.123 0.000 1.237 407 P CA -0.628 62.368 63.100 -0.174 0.000 0.793 407 P CB 0.968 32.610 31.700 -0.097 0.000 0.977 408 S N 0.426 116.061 115.700 -0.108 0.000 2.655 408 S HA 0.191 nan 4.470 nan 0.000 0.265 408 S C -1.509 173.086 174.600 -0.009 0.000 1.240 408 S CA -1.311 56.858 58.200 -0.051 0.000 0.986 408 S CB -0.473 62.718 63.200 -0.015 0.000 0.985 408 S HN 0.085 8.310 8.310 -0.141 0.000 0.562 409 P HA -0.078 nan 4.420 nan 0.000 0.261 409 P C -1.445 175.880 177.300 0.041 0.000 1.183 409 P CA 0.880 63.986 63.100 0.010 0.000 0.761 409 P CB 0.206 31.911 31.700 0.009 0.000 0.785 410 N N -0.378 118.348 118.700 0.044 0.000 2.081 410 N HA 0.187 nan 4.740 nan 0.000 0.230 410 N C -1.510 174.039 175.510 0.064 0.000 1.351 410 N CA -0.675 52.419 53.050 0.074 0.000 0.840 410 N CB 1.369 39.917 38.487 0.102 0.000 1.189 410 N HN 0.124 8.520 8.380 0.025 0.000 0.503 411 C N -2.540 116.789 119.300 0.049 0.000 3.241 411 C HA 0.773 nan 4.460 nan 0.000 0.312 411 C C -2.587 172.429 174.990 0.043 0.000 1.350 411 C CA -1.846 57.208 59.018 0.060 0.000 1.415 411 C CB 3.999 31.774 27.740 0.058 0.000 1.770 411 C HN -0.220 8.031 8.230 0.035 0.000 0.466 412 R N 1.664 122.190 120.500 0.043 0.000 2.337 412 R HA 0.429 nan 4.340 nan 0.000 0.319 412 R C -1.105 175.096 176.300 -0.165 0.000 0.954 412 R CA -0.765 55.305 56.100 -0.050 0.000 0.840 412 R CB 0.507 30.790 30.300 -0.029 0.000 1.164 412 R HN 0.302 8.632 8.270 0.100 0.000 0.472 413 L N 5.046 126.207 121.223 -0.102 0.000 2.253 413 L HA 0.090 nan 4.340 nan 0.000 0.205 413 L C 0.668 177.454 176.870 -0.141 0.000 1.078 413 L CA 1.585 56.372 54.840 -0.088 0.000 0.805 413 L CB 0.652 42.699 42.059 -0.020 0.000 0.963 413 L HN 0.596 9.160 8.230 -0.061 -0.370 0.459 414 N N -5.279 113.351 118.700 -0.117 0.000 2.354 414 N HA 0.095 nan 4.740 nan 0.000 0.253 414 N C -1.095 174.363 175.510 -0.087 0.000 1.096 414 N CA 0.671 53.660 53.050 -0.102 0.000 0.820 414 N CB 4.088 42.541 38.487 -0.057 0.000 1.610 414 N HN -0.326 8.388 8.380 -0.091 -0.388 0.501 415 A N -0.272 122.513 122.820 -0.059 0.000 2.386 415 A HA 0.435 nan 4.320 nan 0.000 0.308 415 A C -2.365 175.209 177.584 -0.017 0.000 1.128 415 A CA -1.253 50.766 52.037 -0.030 0.000 0.789 415 A CB 2.073 21.065 19.000 -0.014 0.000 1.325 415 A HN -0.404 8.058 8.150 -0.052 -0.344 0.437 416 E N -1.408 118.798 120.200 0.010 0.000 2.529 416 E HA -0.245 nan 4.350 nan 0.000 0.259 416 E C 0.183 176.797 176.600 0.023 0.000 0.966 416 E CA 0.487 56.906 56.400 0.031 0.000 0.937 416 E CB -0.765 28.959 29.700 0.040 0.000 0.923 416 E HN 0.207 8.575 8.360 0.013 0.000 0.468 417 K N 1.631 122.050 120.400 0.032 0.000 3.156 417 K HA -0.342 nan 4.320 nan 0.000 0.266 417 K C -0.865 175.742 176.600 0.011 0.000 0.966 417 K CA 1.552 57.855 56.287 0.027 0.000 0.719 417 K CB -2.031 30.488 32.500 0.032 0.000 1.333 417 K HN 0.764 9.041 8.250 0.045 0.000 0.468 418 D N -5.632 114.769 120.400 0.002 0.000 2.339 418 D HA -0.049 nan 4.640 nan 0.000 0.217 418 D C -1.624 174.672 176.300 -0.007 0.000 1.050 418 D CA -0.486 53.511 54.000 -0.005 0.000 0.856 418 D CB 0.156 40.949 40.800 -0.011 0.000 0.922 418 D HN -0.308 8.052 8.370 0.001 0.010 0.518 419 A N -1.676 121.140 122.820 -0.007 0.000 2.606 419 A HA 0.546 nan 4.320 nan 0.000 0.293 419 A C -2.690 174.879 177.584 -0.026 0.000 1.082 419 A CA -0.292 51.732 52.037 -0.021 0.000 0.685 419 A CB 3.390 22.379 19.000 -0.017 0.000 1.284 419 A HN -0.697 7.386 8.150 0.000 0.067 0.408 420 K N -0.205 120.163 120.400 -0.054 0.000 2.389 420 K HA 0.547 nan 4.320 nan 0.000 0.261 420 K C -1.657 174.904 176.600 -0.064 0.000 1.014 420 K CA -1.205 55.051 56.287 -0.051 0.000 0.920 420 K CB 1.800 34.259 32.500 -0.069 0.000 1.149 420 K HN 0.630 8.724 8.250 -0.077 0.110 0.444 421 L N 5.844 127.050 121.223 -0.030 0.000 2.264 421 L HA 0.410 nan 4.340 nan 0.000 0.289 421 L C -1.282 175.592 176.870 0.006 0.000 1.044 421 L CA -1.071 53.755 54.840 -0.024 0.000 0.807 421 L CB 1.579 43.634 42.059 -0.006 0.000 1.192 421 L HN 0.457 9.081 8.230 -0.006 -0.398 0.425 422 T N 9.865 124.422 114.554 0.005 0.000 2.770 422 T HA 0.304 nan 4.350 nan 0.000 0.297 422 T C -2.247 172.518 174.700 0.108 0.000 0.997 422 T CA -0.044 62.075 62.100 0.032 0.000 0.949 422 T CB 0.223 69.088 68.868 -0.005 0.000 0.941 422 T HN 0.647 8.879 8.240 -0.014 0.000 0.457 423 L N 8.646 129.990 121.223 0.201 0.000 2.439 423 L HA 0.775 nan 4.340 nan 0.000 0.270 423 L C -2.623 174.488 176.870 0.402 0.000 0.972 423 L CA -0.434 54.593 54.840 0.311 0.000 0.836 423 L CB 3.705 45.979 42.059 0.358 0.000 1.255 423 L HN 0.080 8.438 8.230 0.214 0.000 0.404 424 V N 7.113 127.227 119.914 0.334 0.000 2.444 424 V HA 0.622 nan 4.120 nan 0.000 0.294 424 V C -1.435 174.795 176.094 0.226 0.000 1.022 424 V CA -1.354 61.144 62.300 0.329 0.000 0.850 424 V CB 1.804 33.827 31.823 0.333 0.000 0.992 424 V HN 0.348 8.707 8.190 0.280 0.000 0.426 425 L N 7.592 128.931 121.223 0.193 0.000 2.294 425 L HA 0.610 nan 4.340 nan 0.000 0.283 425 L C -1.104 175.875 176.870 0.182 0.000 1.015 425 L CA -1.125 53.831 54.840 0.194 0.000 0.831 425 L CB 0.930 43.178 42.059 0.315 0.000 1.217 425 L HN 0.745 9.061 8.230 0.144 0.000 0.420 426 T N 7.361 121.969 114.554 0.090 0.000 2.770 426 T HA 0.421 nan 4.350 nan 0.000 0.283 426 T C -1.746 172.933 174.700 -0.035 0.000 0.988 426 T CA -0.576 61.556 62.100 0.054 0.000 0.957 426 T CB 0.820 69.676 68.868 -0.021 0.000 0.930 426 T HN 1.082 9.332 8.240 0.017 0.000 0.443 427 K N 6.570 126.926 120.400 -0.074 0.000 2.312 427 K HA 0.194 nan 4.320 nan 0.000 0.287 427 K C -0.489 175.983 176.600 -0.213 0.000 1.062 427 K CA -0.116 55.983 56.287 -0.312 0.000 0.934 427 K CB 0.880 33.001 32.500 -0.631 0.000 1.027 427 K HN 0.648 8.940 8.250 0.070 0.000 0.478 428 C N 7.997 127.174 119.300 -0.206 0.000 2.792 428 C HA 0.275 nan 4.460 nan 0.000 0.306 428 C C 0.460 175.359 174.990 -0.151 0.000 1.462 428 C CA -1.306 57.622 59.018 -0.150 0.000 1.640 428 C CB -1.995 25.671 27.740 -0.124 0.000 2.434 428 C HN 0.551 8.637 8.230 -0.240 0.000 0.538 429 G N 3.727 112.424 108.800 -0.172 0.000 2.595 429 G HA2 -0.359 nan 3.960 nan 0.000 0.297 429 G HA3 -0.359 nan 3.960 nan 0.000 0.297 429 G C 0.733 175.538 174.900 -0.158 0.000 1.181 429 G CA 1.192 46.202 45.100 -0.150 0.000 0.963 429 G HN 0.024 8.136 8.290 -0.197 0.059 0.541 430 S N 5.502 121.133 115.700 -0.116 0.000 2.447 430 S HA -0.229 nan 4.470 nan 0.000 0.233 430 S C -0.247 174.288 174.600 -0.108 0.000 1.006 430 S CA 1.681 59.824 58.200 -0.095 0.000 0.957 430 S CB 0.167 63.329 63.200 -0.062 0.000 0.773 430 S HN 0.057 8.307 8.310 -0.100 0.000 0.507 431 Q N -1.799 117.914 119.800 -0.144 0.000 2.413 431 Q HA 0.610 nan 4.340 nan 0.000 0.276 431 Q C -1.849 173.971 176.000 -0.301 0.000 1.099 431 Q CA -1.356 54.335 55.803 -0.186 0.000 0.814 431 Q CB 3.909 32.574 28.738 -0.121 0.000 1.379 431 Q HN -0.834 7.310 8.270 -0.145 0.039 0.436 432 I N 1.054 121.328 120.570 -0.494 0.000 2.354 432 I HA 0.585 nan 4.170 nan 0.000 0.292 432 I C -1.497 174.353 176.117 -0.445 0.000 0.989 432 I CA -2.447 58.525 61.300 -0.547 0.000 1.188 432 I CB 0.591 38.045 38.000 -0.910 0.000 1.342 432 I HN 0.579 8.428 8.210 -0.603 0.000 0.457 433 L N 8.527 129.585 121.223 -0.275 0.000 2.275 433 L HA 0.623 nan 4.340 nan 0.000 0.288 433 L C -2.575 174.149 176.870 -0.244 0.000 1.046 433 L CA -1.711 52.989 54.840 -0.232 0.000 0.805 433 L CB 2.227 44.199 42.059 -0.145 0.000 1.193 433 L HN 0.834 8.931 8.230 -0.221 0.000 0.426 434 A N 6.670 129.243 122.820 -0.412 0.000 2.413 434 A HA 0.871 nan 4.320 nan 0.000 0.307 434 A C -2.622 174.771 177.584 -0.318 0.000 1.087 434 A CA -1.491 50.292 52.037 -0.423 0.000 0.750 434 A CB 3.903 22.403 19.000 -0.833 0.000 1.296 434 A HN 0.949 8.799 8.150 -0.500 0.000 0.423 435 T N 1.759 116.291 114.554 -0.037 0.000 2.881 435 T HA 0.738 nan 4.350 nan 0.000 0.290 435 T C -2.406 172.440 174.700 0.243 0.000 1.000 435 T CA -0.777 61.384 62.100 0.102 0.000 0.978 435 T CB 2.772 71.690 68.868 0.083 0.000 0.997 435 T HN -0.116 8.146 8.240 0.037 0.000 0.443 436 V N 7.521 127.648 119.914 0.355 0.000 2.925 436 V HA 0.971 nan 4.120 nan 0.000 0.311 436 V C -3.034 173.221 176.094 0.269 0.000 1.104 436 V CA -2.014 60.487 62.300 0.335 0.000 0.954 436 V CB 4.172 36.273 31.823 0.462 0.000 1.022 436 V HN 0.639 9.064 8.190 0.393 0.000 0.427 437 S N 5.336 121.129 115.700 0.155 0.000 2.537 437 S HA 0.751 nan 4.470 nan 0.000 0.271 437 S C -3.053 171.520 174.600 -0.046 0.000 1.148 437 S CA -0.806 57.433 58.200 0.065 0.000 0.868 437 S CB 3.319 66.532 63.200 0.022 0.000 1.115 437 S HN 0.094 8.473 8.310 0.115 0.000 0.461 438 V N 3.901 123.684 119.914 -0.218 0.000 3.049 438 V HA 0.924 nan 4.120 nan 0.000 0.309 438 V C -3.244 172.566 176.094 -0.474 0.000 1.148 438 V CA -1.544 60.545 62.300 -0.351 0.000 0.990 438 V CB 4.364 35.858 31.823 -0.548 0.000 1.039 438 V HN -0.006 8.019 8.190 -0.274 0.000 0.430 439 L N 6.923 127.943 121.223 -0.339 0.000 2.516 439 L HA 0.821 nan 4.340 nan 0.000 0.267 439 L C -2.742 174.027 176.870 -0.169 0.000 0.957 439 L CA -0.870 53.791 54.840 -0.299 0.000 0.860 439 L CB 4.166 46.100 42.059 -0.209 0.000 1.265 439 L HN 0.032 8.116 8.230 -0.243 0.000 0.403 440 A N 7.355 130.111 122.820 -0.106 0.000 2.354 440 A HA 0.440 nan 4.320 nan 0.000 0.269 440 A C -0.789 176.774 177.584 -0.035 0.000 1.109 440 A CA 0.252 52.285 52.037 -0.006 0.000 0.800 440 A CB 0.781 19.838 19.000 0.095 0.000 1.045 440 A HN 0.655 8.711 8.150 -0.157 0.000 0.489 441 V N -4.192 115.706 119.914 -0.026 0.000 3.604 441 V HA 0.336 nan 4.120 nan 0.000 0.277 441 V C -0.593 175.490 176.094 -0.018 0.000 1.399 441 V CA 0.113 62.395 62.300 -0.029 0.000 1.034 441 V CB 0.806 32.611 31.823 -0.030 0.000 0.824 441 V HN 0.845 8.912 8.190 -0.017 0.113 0.439 442 K N -1.348 119.046 120.400 -0.010 0.000 2.615 442 K HA 0.297 nan 4.320 nan 0.000 0.291 442 K C -0.767 175.831 176.600 -0.003 0.000 1.017 442 K CA -0.493 55.790 56.287 -0.007 0.000 0.882 442 K CB 2.770 35.266 32.500 -0.006 0.000 1.522 442 K HN -0.757 7.488 8.250 -0.007 0.000 0.412 443 G N 0.657 109.456 108.800 -0.002 0.000 2.568 443 G HA2 -0.277 nan 3.960 nan 0.000 0.222 443 G HA3 -0.277 nan 3.960 nan 0.000 0.222 443 G C 0.747 175.649 174.900 0.004 0.000 1.321 443 G CA -0.080 45.019 45.100 -0.001 0.000 0.893 443 G HN 0.320 8.609 8.290 -0.002 0.000 0.569 444 S N 1.323 117.026 115.700 0.004 0.000 2.547 444 S HA -0.128 nan 4.470 nan 0.000 0.235 444 S C 0.853 175.468 174.600 0.026 0.000 0.980 444 S CA 2.175 60.384 58.200 0.014 0.000 0.941 444 S CB -0.236 62.971 63.200 0.011 0.000 0.763 444 S HN 0.327 8.635 8.310 -0.002 0.000 0.532 445 L N -1.889 119.343 121.223 0.016 0.000 2.766 445 L HA 0.331 nan 4.340 nan 0.000 0.242 445 L C -1.999 174.891 176.870 0.035 0.000 1.136 445 L CA -0.727 54.127 54.840 0.022 0.000 0.933 445 L CB 0.511 42.565 42.059 -0.008 0.000 1.241 445 L HN -0.484 7.691 8.230 0.008 0.060 0.522 446 A N -1.653 121.176 122.820 0.016 0.000 3.082 446 A HA 0.470 nan 4.320 nan 0.000 0.328 446 A C -2.985 174.598 177.584 -0.003 0.000 1.089 446 A CA -2.414 49.624 52.037 0.001 0.000 0.802 446 A CB 0.091 19.087 19.000 -0.006 0.000 1.138 446 A HN -0.517 7.482 8.150 0.013 0.159 0.474 447 P HA 0.313 nan 4.420 nan 0.000 0.280 447 P C -0.887 176.425 177.300 0.019 0.000 1.272 447 P CA -1.540 61.560 63.100 0.001 0.000 0.819 447 P CB 1.341 33.040 31.700 -0.003 0.000 1.122 448 I N -0.239 120.344 120.570 0.023 0.000 2.741 448 I HA -0.177 nan 4.170 nan 0.000 0.288 448 I C 0.451 176.619 176.117 0.085 0.000 1.192 448 I CA 1.594 62.933 61.300 0.065 0.000 1.426 448 I CB -0.352 37.680 38.000 0.053 0.000 1.367 448 I HN 0.471 8.681 8.210 0.001 0.000 0.563 449 S N 9.336 125.093 115.700 0.095 0.000 2.758 449 S HA 0.312 nan 4.470 nan 0.000 0.292 449 S C 1.615 176.272 174.600 0.094 0.000 1.131 449 S CA -0.949 57.296 58.200 0.075 0.000 0.997 449 S CB 1.813 65.041 63.200 0.047 0.000 1.111 449 S HN -0.006 8.365 8.310 0.103 0.000 0.552 450 G N -1.967 106.871 108.800 0.063 0.000 2.848 450 G HA2 -0.078 nan 3.960 nan 0.000 0.208 450 G HA3 -0.078 nan 3.960 nan 0.000 0.208 450 G C 0.151 175.070 174.900 0.032 0.000 1.152 450 G CA 0.972 46.105 45.100 0.054 0.000 0.789 450 G HN 0.446 8.765 8.290 0.047 0.000 0.531 451 T N -1.528 113.042 114.554 0.027 0.000 3.107 451 T HA 0.139 nan 4.350 nan 0.000 0.249 451 T C -0.001 174.688 174.700 -0.017 0.000 1.096 451 T CA -0.220 61.880 62.100 0.001 0.000 1.012 451 T CB 0.187 69.055 68.868 -0.001 0.000 0.977 451 T HN -0.337 7.871 8.240 0.036 0.053 0.527 452 V N -2.072 117.844 119.914 0.003 0.000 2.709 452 V HA 0.454 nan 4.120 nan 0.000 0.308 452 V C -1.407 174.600 176.094 -0.145 0.000 1.062 452 V CA -1.507 60.758 62.300 -0.058 0.000 0.901 452 V CB 1.910 33.730 31.823 -0.006 0.000 1.003 452 V HN -0.869 7.304 8.190 0.053 0.049 0.425 453 Q N 1.824 121.323 119.800 -0.501 0.000 2.118 453 Q HA 0.297 nan 4.340 nan 0.000 0.219 453 Q C -1.513 173.422 176.000 -1.776 0.000 0.794 453 Q CA -0.732 54.399 55.803 -1.121 0.000 1.035 453 Q CB 1.499 29.870 28.738 -0.610 0.000 1.177 453 Q HN 0.497 8.522 8.270 -0.409 0.000 0.478 454 S N -2.954 111.896 115.700 -1.416 0.000 2.595 454 S HA 0.681 nan 4.470 nan 0.000 0.270 454 S C -2.062 172.137 174.600 -0.669 0.000 1.145 454 S CA -0.628 56.939 58.200 -1.054 0.000 0.825 454 S CB 3.205 66.082 63.200 -0.539 0.000 1.107 454 S HN -0.625 7.112 8.310 -0.956 0.000 0.461 455 A N -0.775 121.729 122.820 -0.527 0.000 2.515 455 A HA 0.472 nan 4.320 nan 0.000 0.298 455 A C -2.590 174.777 177.584 -0.362 0.000 1.059 455 A CA -0.444 51.412 52.037 -0.302 0.000 0.698 455 A CB 3.154 22.034 19.000 -0.199 0.000 1.289 455 A HN 0.518 8.418 8.150 -0.417 0.000 0.404 456 H N -0.769 118.420 119.070 0.198 0.000 2.851 456 H HA 0.870 nan 4.556 nan 0.000 0.372 456 H C -1.482 173.971 175.328 0.208 0.000 1.158 456 H CA -0.891 55.274 56.048 0.194 0.000 1.159 456 H CB 3.667 33.464 29.762 0.058 0.000 1.757 456 H HN 0.387 8.733 8.280 0.111 0.000 0.546 457 L N 1.406 122.854 121.223 0.376 0.000 2.470 457 L HA 0.376 nan 4.340 nan 0.000 0.268 457 L C -2.277 174.793 176.870 0.333 0.000 0.964 457 L CA -0.696 54.353 54.840 0.348 0.000 0.839 457 L CB 3.588 45.900 42.059 0.421 0.000 1.276 457 L HN 0.769 9.209 8.230 0.349 0.000 0.403 458 I N 6.154 126.922 120.570 0.329 0.000 2.389 458 I HA 0.479 nan 4.170 nan 0.000 0.288 458 I C -1.282 174.901 176.117 0.111 0.000 0.999 458 I CA -0.732 60.685 61.300 0.196 0.000 1.129 458 I CB 1.545 39.638 38.000 0.154 0.000 1.288 458 I HN 0.303 8.792 8.210 0.465 0.000 0.444 459 I N 7.413 127.987 120.570 0.006 0.000 2.321 459 I HA 0.268 nan 4.170 nan 0.000 0.291 459 I C -1.340 174.529 176.117 -0.413 0.000 0.998 459 I CA -1.077 60.080 61.300 -0.239 0.000 1.227 459 I CB 1.294 39.153 38.000 -0.235 0.000 1.368 459 I HN 0.806 9.045 8.210 0.049 0.000 0.466 460 R N 4.460 124.641 120.500 -0.531 0.000 2.562 460 R HA 0.781 nan 4.340 nan 0.000 0.298 460 R C -1.049 174.934 176.300 -0.528 0.000 0.961 460 R CA -1.222 54.649 56.100 -0.382 0.000 0.881 460 R CB 2.877 33.058 30.300 -0.199 0.000 1.159 460 R HN 0.450 8.413 8.270 -0.512 0.000 0.450 461 F N 1.354 121.380 119.950 0.126 0.000 2.577 461 F HA 0.648 nan 4.527 nan 0.000 0.318 461 F C -1.172 174.753 175.800 0.208 0.000 1.065 461 F CA -1.618 56.495 58.000 0.188 0.000 0.929 461 F CB 3.381 42.545 39.000 0.274 0.000 1.237 461 F HN 0.711 9.168 8.300 0.262 0.000 0.468 462 D N -0.162 120.475 120.400 0.395 0.000 2.478 462 D HA 0.029 nan 4.640 nan 0.000 0.269 462 D C 1.282 177.798 176.300 0.359 0.000 1.232 462 D CA -1.162 53.003 54.000 0.274 0.000 1.059 462 D CB 0.794 41.702 40.800 0.180 0.000 1.104 462 D HN 0.521 9.134 8.370 0.405 0.000 0.566 463 E N -1.789 118.558 120.200 0.246 0.000 2.331 463 E HA -0.334 nan 4.350 nan 0.000 0.199 463 E C 0.691 177.491 176.600 0.333 0.000 1.008 463 E CA 2.988 59.550 56.400 0.270 0.000 0.843 463 E CB -1.125 28.661 29.700 0.143 0.000 0.761 463 E HN 0.605 9.068 8.360 0.172 0.000 0.507 464 N N -1.730 117.138 118.700 0.279 0.000 2.270 464 N HA 0.052 nan 4.740 nan 0.000 0.198 464 N C -0.018 175.659 175.510 0.279 0.000 1.117 464 N CA -0.252 52.948 53.050 0.249 0.000 0.845 464 N CB 0.959 39.569 38.487 0.204 0.000 0.980 464 N HN -0.213 8.512 8.380 0.255 -0.192 0.486 465 G N -0.803 108.181 108.800 0.306 0.000 2.147 465 G HA2 -0.495 nan 3.960 nan 0.000 0.244 465 G HA3 -0.495 nan 3.960 nan 0.000 0.244 465 G C -1.674 173.536 174.900 0.518 0.000 1.005 465 G CA 1.039 46.272 45.100 0.221 0.000 0.713 465 G HN 0.227 8.598 8.290 0.387 0.152 0.515 466 V N 0.349 120.561 119.914 0.497 0.000 2.532 466 V HA 0.217 nan 4.120 nan 0.000 0.295 466 V C -0.025 176.317 176.094 0.413 0.000 1.041 466 V CA -1.501 61.029 62.300 0.384 0.000 0.926 466 V CB 1.837 33.720 31.823 0.099 0.000 0.992 466 V HN -0.318 8.394 8.190 0.402 -0.281 0.457 467 L N 4.939 126.358 121.223 0.326 0.000 2.525 467 L HA -0.066 nan 4.340 nan 0.000 0.278 467 L C 0.073 176.943 176.870 0.000 0.000 1.218 467 L CA 1.134 56.019 54.840 0.074 0.000 0.878 467 L CB 0.170 42.217 42.059 -0.019 0.000 1.127 467 L HN 0.135 8.549 8.230 0.307 0.000 0.492 468 L N 3.447 124.624 121.223 -0.077 0.000 2.439 468 L HA -0.085 nan 4.340 nan 0.000 0.269 468 L C 0.830 177.646 176.870 -0.089 0.000 1.179 468 L CA -0.019 54.782 54.840 -0.066 0.000 0.828 468 L CB 0.496 42.498 42.059 -0.096 0.000 1.106 468 L HN -0.104 8.026 8.230 -0.167 0.000 0.467 469 N N 2.245 120.907 118.700 -0.065 0.000 2.091 469 N HA -0.397 nan 4.740 nan 0.000 0.193 469 N C 1.159 176.616 175.510 -0.089 0.000 1.021 469 N CA 2.603 55.615 53.050 -0.063 0.000 0.862 469 N CB -0.376 38.085 38.487 -0.043 0.000 1.018 469 N HN 0.304 8.656 8.380 -0.047 0.000 0.429 470 N N 0.189 118.813 118.700 -0.127 0.000 3.052 470 N HA 0.025 nan 4.740 nan 0.000 0.302 470 N C -1.623 173.714 175.510 -0.287 0.000 1.332 470 N CA -1.107 51.842 53.050 -0.169 0.000 1.129 470 N CB -1.068 37.317 38.487 -0.171 0.000 1.436 470 N HN 0.062 8.367 8.380 -0.125 0.000 0.536 471 S N -1.017 114.551 115.700 -0.220 0.000 2.548 471 S HA 0.082 nan 4.470 nan 0.000 0.277 471 S C 0.586 175.105 174.600 -0.135 0.000 1.315 471 S CA 0.032 58.080 58.200 -0.254 0.000 1.050 471 S CB 0.740 63.823 63.200 -0.196 0.000 0.918 471 S HN -0.612 7.531 8.310 -0.148 0.078 0.497 472 F N 2.477 122.385 119.950 -0.070 0.000 2.604 472 F HA -0.078 nan 4.527 nan 0.000 0.298 472 F C -0.820 174.955 175.800 -0.042 0.000 1.131 472 F CA 0.635 58.614 58.000 -0.035 0.000 1.457 472 F CB 0.235 39.231 39.000 -0.008 0.000 1.095 472 F HN 0.486 8.620 8.300 -0.277 0.000 0.574 473 L N -1.750 119.510 121.223 0.062 0.000 2.296 473 L HA 0.248 nan 4.340 nan 0.000 0.286 473 L C -1.799 175.062 176.870 -0.014 0.000 1.023 473 L CA -1.460 53.371 54.840 -0.016 0.000 0.812 473 L CB 2.225 44.176 42.059 -0.180 0.000 1.223 473 L HN -1.034 7.126 8.230 -0.024 0.055 0.421 474 D N 7.813 128.238 120.400 0.042 0.000 2.383 474 D HA 0.111 nan 4.640 nan 0.000 0.252 474 D C -0.447 175.905 176.300 0.087 0.000 1.166 474 D CA -0.618 53.417 54.000 0.058 0.000 0.879 474 D CB 1.787 42.636 40.800 0.082 0.000 1.164 474 D HN 0.464 8.763 8.370 0.058 0.106 0.462 475 P HA -0.102 nan 4.420 nan 0.000 0.226 475 P C 1.313 178.676 177.300 0.104 0.000 1.153 475 P CA 1.205 64.378 63.100 0.122 0.000 0.777 475 P CB 0.342 32.073 31.700 0.051 0.000 0.794 476 E N 0.439 120.642 120.200 0.006 0.000 2.086 476 E HA -0.371 nan 4.350 nan 0.000 0.200 476 E C 0.142 176.555 176.600 -0.312 0.000 1.012 476 E CA 2.633 58.918 56.400 -0.192 0.000 0.812 476 E CB -0.123 29.411 29.700 -0.277 0.000 0.743 476 E HN -0.328 8.243 8.360 0.018 -0.200 0.453 477 Y N -6.199 114.190 120.300 0.149 0.000 2.751 477 Y HA 0.149 nan 4.550 nan 0.000 0.289 477 Y C -1.114 174.937 175.900 0.251 0.000 1.110 477 Y CA -1.653 56.537 58.100 0.149 0.000 1.251 477 Y CB 0.124 38.630 38.460 0.077 0.000 1.178 477 Y HN -0.684 7.713 8.280 0.195 0.000 0.540 478 W N 2.393 123.801 121.300 0.180 0.000 2.282 478 W HA 0.062 nan 4.660 nan 0.000 0.322 478 W C -2.249 174.398 176.519 0.213 0.000 1.011 478 W CA -0.685 56.779 57.345 0.197 0.000 1.392 478 W CB 0.446 30.020 29.460 0.189 0.000 1.215 478 W HN -0.584 7.656 8.180 0.385 0.171 0.394 479 N N 4.141 122.705 118.700 -0.226 0.000 3.261 479 N HA 0.217 nan 4.740 nan 0.000 0.248 479 N C -1.855 173.386 175.510 -0.447 0.000 1.498 479 N CA -0.625 52.269 53.050 -0.260 0.000 0.884 479 N CB 3.438 41.967 38.487 0.070 0.000 1.428 479 N HN -0.147 8.127 8.380 -0.176 0.000 0.517 480 F N -0.686 119.112 119.950 -0.254 0.000 2.496 480 F HA 0.223 nan 4.527 nan 0.000 0.344 480 F C -0.281 175.367 175.800 -0.252 0.000 1.155 480 F CA 1.364 59.150 58.000 -0.357 0.000 1.302 480 F CB 0.712 39.550 39.000 -0.270 0.000 1.159 480 F HN 0.314 8.447 8.300 -0.279 0.000 0.595 481 R N 2.383 122.716 120.500 -0.277 0.000 2.641 481 R HA -0.088 nan 4.340 nan 0.000 0.269 481 R C -1.040 175.225 176.300 -0.058 0.000 1.074 481 R CA 0.465 56.354 56.100 -0.352 0.000 1.133 481 R CB 0.794 30.478 30.300 -1.027 0.000 1.029 481 R HN -0.078 7.992 8.270 -0.333 0.000 0.488 482 N N 6.072 124.829 118.700 0.095 0.000 2.664 482 N HA 0.133 nan 4.740 nan 0.000 0.268 482 N C -0.674 174.931 175.510 0.157 0.000 1.222 482 N CA 0.230 53.336 53.050 0.093 0.000 0.805 482 N CB 1.764 40.317 38.487 0.110 0.000 1.399 482 N HN 0.099 8.635 8.380 0.260 0.000 0.547 483 G N 6.071 114.942 108.800 0.118 0.000 2.561 483 G HA2 -0.419 nan 3.960 nan 0.000 0.289 483 G HA3 -0.419 nan 3.960 nan 0.000 0.289 483 G C -0.419 174.672 174.900 0.318 0.000 1.169 483 G CA 1.117 46.310 45.100 0.154 0.000 0.980 483 G HN 0.202 8.523 8.290 0.051 0.000 0.550 484 D N 4.162 124.714 120.400 0.254 0.000 2.342 484 D HA 0.327 nan 4.640 nan 0.000 0.221 484 D C -0.483 175.890 176.300 0.123 0.000 1.101 484 D CA -0.068 54.067 54.000 0.225 0.000 0.837 484 D CB -0.110 40.724 40.800 0.057 0.000 0.938 484 D HN 0.159 8.626 8.370 0.162 0.000 0.508 485 L N -2.962 118.421 121.223 0.266 0.000 2.348 485 L HA 0.490 nan 4.340 nan 0.000 0.258 485 L C -1.504 175.623 176.870 0.428 0.000 1.208 485 L CA -1.269 53.697 54.840 0.210 0.000 1.241 485 L CB 3.501 45.645 42.059 0.141 0.000 1.742 485 L HN -0.408 7.828 8.230 0.320 0.186 0.544 486 T N -5.557 109.205 114.554 0.347 0.000 2.916 486 T HA 0.368 nan 4.350 nan 0.000 0.292 486 T C -1.045 173.789 174.700 0.224 0.000 1.064 486 T CA -2.132 60.173 62.100 0.342 0.000 1.011 486 T CB 1.884 70.962 68.868 0.349 0.000 1.152 486 T HN -0.320 8.100 8.240 0.300 0.000 0.510 487 E N 2.079 122.391 120.200 0.186 0.000 2.467 487 E HA -0.163 nan 4.350 nan 0.000 0.264 487 E C 0.810 177.487 176.600 0.128 0.000 1.020 487 E CA 0.873 57.361 56.400 0.146 0.000 0.945 487 E CB 0.377 30.179 29.700 0.170 0.000 0.942 487 E HN 0.087 8.564 8.360 0.195 0.000 0.449 488 G N 2.660 111.519 108.800 0.099 0.000 2.432 488 G HA2 -0.238 nan 3.960 nan 0.000 0.219 488 G HA3 -0.238 nan 3.960 nan 0.000 0.219 488 G C -0.043 174.895 174.900 0.062 0.000 1.135 488 G CA 0.710 45.856 45.100 0.076 0.000 0.767 488 G HN 0.380 8.724 8.290 0.090 0.000 0.550 489 T N 0.476 115.075 114.554 0.074 0.000 2.888 489 T HA 0.149 nan 4.350 nan 0.000 0.284 489 T C -0.922 173.831 174.700 0.089 0.000 1.017 489 T CA -1.157 60.982 62.100 0.065 0.000 1.022 489 T CB 1.371 70.275 68.868 0.059 0.000 1.013 489 T HN -0.620 7.654 8.240 0.088 0.019 0.465 490 A N 6.279 129.128 122.820 0.049 0.000 2.520 490 A HA 0.035 nan 4.320 nan 0.000 0.245 490 A C -0.243 177.382 177.584 0.067 0.000 1.072 490 A CA 0.144 52.192 52.037 0.019 0.000 0.761 490 A CB 0.346 19.311 19.000 -0.059 0.000 1.004 490 A HN 0.180 8.346 8.150 0.026 0.000 0.499 491 Y N 0.707 121.054 120.300 0.079 0.000 2.426 491 Y HA -0.093 nan 4.550 nan 0.000 0.344 491 Y C -0.510 175.466 175.900 0.126 0.000 1.256 491 Y CA 0.042 58.232 58.100 0.150 0.000 1.451 491 Y CB 0.444 38.989 38.460 0.142 0.000 1.342 491 Y HN -0.108 8.346 8.280 0.148 -0.085 0.600 492 T N -5.364 109.380 114.554 0.316 0.000 2.985 492 T HA -0.003 nan 4.350 nan 0.000 0.254 492 T C -0.876 174.000 174.700 0.295 0.000 1.021 492 T CA -0.283 61.932 62.100 0.191 0.000 0.957 492 T CB 0.657 69.606 68.868 0.136 0.000 1.047 492 T HN 0.253 8.735 8.240 0.402 0.000 0.511 493 N N -0.196 118.778 118.700 0.458 0.000 2.455 493 N HA -0.003 nan 4.740 nan 0.000 0.285 493 N C -2.229 173.512 175.510 0.386 0.000 1.080 493 N CA 0.591 53.863 53.050 0.370 0.000 0.932 493 N CB 1.612 40.237 38.487 0.230 0.000 1.610 493 N HN -0.743 7.977 8.380 0.567 0.000 0.493 494 A N 4.350 127.337 122.820 0.279 0.000 2.573 494 A HA 0.411 nan 4.320 nan 0.000 0.269 494 A C 0.364 178.033 177.584 0.140 0.000 0.901 494 A CA -0.415 51.721 52.037 0.165 0.000 1.066 494 A CB 1.185 19.963 19.000 -0.369 0.000 1.221 494 A HN 0.868 9.193 8.150 0.291 0.000 0.483 495 V N 0.571 120.545 119.914 0.100 0.000 2.469 495 V HA -0.407 nan 4.120 nan 0.000 0.251 495 V C 1.829 177.892 176.094 -0.052 0.000 1.064 495 V CA 4.030 66.319 62.300 -0.019 0.000 1.066 495 V CB -0.684 31.171 31.823 0.053 0.000 0.667 495 V HN -0.511 8.004 8.190 0.147 -0.237 0.461 496 G N -1.621 107.173 108.800 -0.010 0.000 2.559 496 G HA2 -0.227 nan 3.960 nan 0.000 0.216 496 G HA3 -0.227 nan 3.960 nan 0.000 0.216 496 G C 0.466 175.164 174.900 -0.337 0.000 1.126 496 G CA 1.810 46.809 45.100 -0.169 0.000 0.778 496 G HN 0.432 8.741 8.290 0.071 0.023 0.543 497 F N -0.786 119.100 119.950 -0.107 0.000 2.678 497 F HA 0.347 nan 4.527 nan 0.000 0.305 497 F C -1.020 174.759 175.800 -0.036 0.000 1.090 497 F CA -1.076 56.876 58.000 -0.080 0.000 1.272 497 F CB 0.878 39.806 39.000 -0.119 0.000 1.060 497 F HN -0.188 8.036 8.300 0.176 0.182 0.576 498 M N 0.161 119.720 119.600 -0.068 0.000 2.250 498 M HA 0.295 nan 4.480 nan 0.000 0.344 498 M C -2.121 174.219 176.300 0.066 0.000 1.150 498 M CA -3.209 51.924 55.300 -0.278 0.000 1.147 498 M CB -0.845 31.103 32.600 -1.087 0.000 1.498 498 M HN -0.488 7.548 8.290 -0.123 0.180 0.461 499 P HA -0.063 nan 4.420 nan 0.000 0.271 499 P C -1.598 175.970 177.300 0.448 0.000 1.226 499 P CA -0.377 62.920 63.100 0.329 0.000 0.765 499 P CB -0.049 31.667 31.700 0.026 0.000 0.835 500 N N 5.558 124.530 118.700 0.452 0.000 2.359 500 N HA -0.227 nan 4.740 nan 0.000 0.261 500 N C 1.064 176.702 175.510 0.213 0.000 1.267 500 N CA 1.449 54.651 53.050 0.254 0.000 0.864 500 N CB 0.783 39.322 38.487 0.087 0.000 1.063 500 N HN 0.168 8.880 8.380 0.554 0.000 0.474 501 L N 5.022 126.361 121.223 0.192 0.000 2.465 501 L HA -0.188 nan 4.340 nan 0.000 0.224 501 L C 0.574 177.435 176.870 -0.015 0.000 1.145 501 L CA 2.097 56.995 54.840 0.096 0.000 0.834 501 L CB -0.277 41.816 42.059 0.056 0.000 0.944 501 L HN 0.794 9.565 8.230 0.232 -0.402 0.451 502 S N -1.442 114.230 115.700 -0.047 0.000 2.404 502 S HA -0.115 nan 4.470 nan 0.000 0.223 502 S C 1.002 175.497 174.600 -0.175 0.000 1.040 502 S CA 2.122 60.264 58.200 -0.096 0.000 0.957 502 S CB 0.629 63.785 63.200 -0.073 0.000 0.826 502 S HN -0.248 8.267 8.310 -0.019 -0.216 0.491 503 A N 0.677 123.317 122.820 -0.301 0.000 1.929 503 A HA -0.112 nan 4.320 nan 0.000 0.216 503 A C 0.217 177.427 177.584 -0.623 0.000 1.176 503 A CA 2.110 53.788 52.037 -0.598 0.000 0.628 503 A CB 0.707 19.081 19.000 -1.044 0.000 0.816 503 A HN -0.392 7.925 8.150 -0.252 -0.318 0.444 504 Y N -4.001 116.313 120.300 0.024 0.000 2.705 504 Y HA 0.278 nan 4.550 nan 0.000 0.355 504 Y C -2.753 173.133 175.900 -0.024 0.000 1.039 504 Y CA -3.294 54.815 58.100 0.014 0.000 1.233 504 Y CB -0.015 38.470 38.460 0.041 0.000 1.103 504 Y HN -0.283 7.850 8.280 -0.245 0.000 0.624 505 P HA -0.078 nan 4.420 nan 0.000 0.269 505 P C -0.750 176.518 177.300 -0.053 0.000 1.209 505 P CA -0.345 62.640 63.100 -0.192 0.000 0.776 505 P CB 0.585 31.904 31.700 -0.636 0.000 0.876 506 K N 2.986 123.380 120.400 -0.010 0.000 2.489 506 K HA -0.243 nan 4.320 nan 0.000 0.278 506 K C 0.832 177.552 176.600 0.199 0.000 1.000 506 K CA 1.267 57.592 56.287 0.064 0.000 1.012 506 K CB -0.108 32.395 32.500 0.005 0.000 0.903 506 K HN 0.325 8.542 8.250 -0.056 0.000 0.485 507 S N 3.118 118.911 115.700 0.155 0.000 2.524 507 S HA -0.413 nan 4.470 nan 0.000 0.254 507 S C 1.023 175.700 174.600 0.127 0.000 1.258 507 S CA 2.294 60.569 58.200 0.126 0.000 1.448 507 S CB -0.601 62.654 63.200 0.092 0.000 1.806 507 S HN 0.614 8.985 8.310 0.102 0.000 0.630 508 H N 2.059 121.139 119.070 0.017 0.000 2.842 508 H HA 0.093 nan 4.556 nan 0.000 0.312 508 H C 0.697 176.038 175.328 0.020 0.000 1.137 508 H CA -0.953 55.108 56.048 0.022 0.000 1.176 508 H CB -2.001 27.783 29.762 0.038 0.000 1.361 508 H HN -0.214 8.220 8.280 0.414 0.095 0.557 509 G N -0.644 108.202 108.800 0.077 0.000 2.470 509 G HA2 -0.319 nan 3.960 nan 0.000 0.220 509 G HA3 -0.319 nan 3.960 nan 0.000 0.220 509 G C -0.346 174.557 174.900 0.006 0.000 1.121 509 G CA 1.708 46.823 45.100 0.025 0.000 0.766 509 G HN -0.354 7.863 8.290 0.057 0.108 0.553 510 K N -1.764 118.633 120.400 -0.005 0.000 2.288 510 K HA -0.085 nan 4.320 nan 0.000 0.201 510 K C 0.856 177.461 176.600 0.008 0.000 1.048 510 K CA 0.507 56.784 56.287 -0.016 0.000 0.956 510 K CB -0.435 32.041 32.500 -0.040 0.000 0.746 510 K HN -0.309 7.896 8.250 -0.015 0.036 0.461 511 T N 3.534 118.114 114.554 0.044 0.000 2.871 511 T HA -0.060 nan 4.350 nan 0.000 0.296 511 T C 1.329 176.069 174.700 0.067 0.000 0.998 511 T CA 1.263 63.410 62.100 0.077 0.000 1.162 511 T CB 0.167 69.129 68.868 0.156 0.000 0.947 511 T HN -0.479 7.641 8.240 0.060 0.156 0.536 512 A N 8.177 131.030 122.820 0.055 0.000 1.903 512 A HA -0.328 nan 4.320 nan 0.000 0.219 512 A C 2.212 179.838 177.584 0.071 0.000 1.191 512 A CA 3.229 55.295 52.037 0.048 0.000 0.638 512 A CB -0.153 18.872 19.000 0.043 0.000 0.823 512 A HN 0.504 8.684 8.150 0.050 0.000 0.451 513 K N -3.088 117.375 120.400 0.105 0.000 2.152 513 K HA -0.253 nan 4.320 nan 0.000 0.206 513 K C 1.022 177.761 176.600 0.232 0.000 1.048 513 K CA 2.375 58.760 56.287 0.162 0.000 0.933 513 K CB -0.329 32.267 32.500 0.159 0.000 0.721 513 K HN 0.134 8.442 8.250 0.097 0.000 0.447 514 S N -2.777 113.040 115.700 0.195 0.000 2.607 514 S HA -0.078 nan 4.470 nan 0.000 0.224 514 S C -0.791 173.764 174.600 -0.075 0.000 0.969 514 S CA 1.199 59.468 58.200 0.114 0.000 0.927 514 S CB 0.229 63.508 63.200 0.131 0.000 0.772 514 S HN -0.587 7.800 8.310 0.162 0.020 0.533 515 N N 0.408 119.087 118.700 -0.036 0.000 2.321 515 N HA 0.435 nan 4.740 nan 0.000 0.299 515 N C -1.346 174.124 175.510 -0.067 0.000 1.048 515 N CA -0.285 52.711 53.050 -0.089 0.000 0.836 515 N CB 2.828 41.278 38.487 -0.063 0.000 1.269 515 N HN -0.564 7.645 8.380 0.026 0.186 0.486 516 I N 4.159 124.657 120.570 -0.120 0.000 2.418 516 I HA 0.191 nan 4.170 nan 0.000 0.287 516 I C -1.805 174.253 176.117 -0.098 0.000 1.008 516 I CA -0.742 60.523 61.300 -0.059 0.000 1.104 516 I CB 2.438 40.405 38.000 -0.054 0.000 1.264 516 I HN 0.727 8.819 8.210 -0.196 0.000 0.438 517 V N 7.478 127.365 119.914 -0.045 0.000 2.487 517 V HA 0.707 nan 4.120 nan 0.000 0.298 517 V C -1.241 174.816 176.094 -0.063 0.000 1.028 517 V CA -1.426 60.825 62.300 -0.082 0.000 0.860 517 V CB 1.203 32.994 31.823 -0.054 0.000 0.991 517 V HN 0.309 8.503 8.190 0.006 0.000 0.427 518 S N 4.879 120.486 115.700 -0.156 0.000 2.727 518 S HA 0.340 nan 4.470 nan 0.000 0.278 518 S C -2.143 172.347 174.600 -0.184 0.000 1.186 518 S CA -1.145 56.973 58.200 -0.137 0.000 0.836 518 S CB 3.078 66.178 63.200 -0.167 0.000 1.186 518 S HN 0.727 8.904 8.310 -0.221 0.000 0.499 519 Q N 0.570 120.290 119.800 -0.133 0.000 2.312 519 Q HA 0.787 nan 4.340 nan 0.000 0.263 519 Q C -0.742 175.116 176.000 -0.237 0.000 0.995 519 Q CA -0.945 54.739 55.803 -0.198 0.000 0.853 519 Q CB 2.623 31.244 28.738 -0.195 0.000 1.300 519 Q HN 0.092 8.336 8.270 -0.044 0.000 0.448 520 V N -2.618 117.117 119.914 -0.297 0.000 3.166 520 V HA 0.777 nan 4.120 nan 0.000 0.317 520 V C -2.123 173.680 176.094 -0.485 0.000 1.136 520 V CA -3.329 58.882 62.300 -0.149 0.000 1.035 520 V CB 2.734 34.586 31.823 0.048 0.000 1.110 520 V HN 1.015 9.051 8.190 -0.256 0.000 0.450 521 Y N -2.632 117.659 120.300 -0.015 0.000 2.391 521 Y HA 0.544 nan 4.550 nan 0.000 0.341 521 Y C -0.645 175.149 175.900 -0.176 0.000 0.965 521 Y CA -1.870 56.181 58.100 -0.082 0.000 1.067 521 Y CB 2.880 41.306 38.460 -0.056 0.000 1.199 521 Y HN 0.149 8.533 8.280 0.175 0.000 0.450 522 L N 3.919 125.021 121.223 -0.202 0.000 2.513 522 L HA -0.295 nan 4.340 nan 0.000 0.272 522 L C 0.382 177.108 176.870 -0.239 0.000 1.187 522 L CA 1.339 55.970 54.840 -0.348 0.000 0.895 522 L CB 0.164 41.849 42.059 -0.623 0.000 1.147 522 L HN 0.743 8.826 8.230 -0.246 0.000 0.483 523 N N 5.290 123.847 118.700 -0.238 0.000 2.693 523 N HA -0.419 nan 4.740 nan 0.000 0.249 523 N C 0.287 175.735 175.510 -0.103 0.000 1.119 523 N CA 1.584 54.531 53.050 -0.171 0.000 0.717 523 N CB -1.707 36.678 38.487 -0.170 0.000 1.071 523 N HN 1.225 9.312 8.380 -0.300 0.113 0.555 524 G N -4.561 104.202 108.800 -0.061 0.000 2.187 524 G HA2 -0.461 nan 3.960 nan 0.000 0.261 524 G HA3 -0.461 nan 3.960 nan 0.000 0.261 524 G C -0.993 173.887 174.900 -0.032 0.000 1.000 524 G CA 0.506 45.596 45.100 -0.017 0.000 0.718 524 G HN -0.143 8.065 8.290 -0.069 0.041 0.519 525 D N 1.495 121.882 120.400 -0.022 0.000 2.313 525 D HA 0.163 nan 4.640 nan 0.000 0.239 525 D C 0.641 176.949 176.300 0.012 0.000 1.142 525 D CA -1.913 52.067 54.000 -0.032 0.000 0.847 525 D CB 0.853 41.623 40.800 -0.051 0.000 1.082 525 D HN -0.267 7.929 8.370 -0.026 0.159 0.480 526 K N 4.731 125.062 120.400 -0.115 0.000 2.281 526 K HA -0.352 nan 4.320 nan 0.000 0.203 526 K C 0.768 177.406 176.600 0.063 0.000 1.046 526 K CA 2.399 58.546 56.287 -0.233 0.000 0.938 526 K CB -0.739 31.612 32.500 -0.248 0.000 0.737 526 K HN 0.373 8.548 8.250 -0.125 0.000 0.458 527 T N -7.209 107.397 114.554 0.087 0.000 3.129 527 T HA 0.115 nan 4.350 nan 0.000 0.251 527 T C 0.355 175.159 174.700 0.174 0.000 1.117 527 T CA 0.323 62.502 62.100 0.132 0.000 1.034 527 T CB -0.194 68.728 68.868 0.089 0.000 0.968 527 T HN -0.288 8.296 8.240 0.039 -0.320 0.526 528 K N 2.075 122.569 120.400 0.156 0.000 2.682 528 K HA 0.603 nan 4.320 nan 0.000 0.189 528 K C -2.775 173.787 176.600 -0.064 0.000 1.062 528 K CA -2.935 53.355 56.287 0.005 0.000 0.997 528 K CB 0.680 32.987 32.500 -0.322 0.000 1.405 528 K HN -0.090 8.113 8.250 0.209 0.172 0.588 529 P HA 0.378 nan 4.420 nan 0.000 0.271 529 P C -1.467 175.705 177.300 -0.213 0.000 1.218 529 P CA -0.261 62.616 63.100 -0.372 0.000 0.780 529 P CB 0.702 32.278 31.700 -0.207 0.000 0.901 530 V N 2.280 122.072 119.914 -0.204 0.000 2.623 530 V HA 0.441 nan 4.120 nan 0.000 0.304 530 V C -0.697 175.428 176.094 0.052 0.000 1.054 530 V CA -0.573 61.783 62.300 0.094 0.000 0.882 530 V CB 3.690 35.635 31.823 0.203 0.000 1.002 530 V HN 0.724 8.658 8.190 -0.427 0.000 0.424 531 T N 9.581 124.203 114.554 0.115 0.000 2.832 531 T HA 0.555 nan 4.350 nan 0.000 0.296 531 T C -1.629 173.080 174.700 0.014 0.000 0.968 531 T CA 0.597 62.712 62.100 0.026 0.000 1.107 531 T CB 0.254 69.137 68.868 0.026 0.000 0.916 531 T HN 0.521 8.875 8.240 0.189 0.000 0.517 532 L N 7.208 128.356 121.223 -0.125 0.000 2.313 532 L HA 0.688 nan 4.340 nan 0.000 0.283 532 L C -2.104 174.588 176.870 -0.297 0.000 1.013 532 L CA -1.225 53.444 54.840 -0.285 0.000 0.816 532 L CB 2.864 44.707 42.059 -0.360 0.000 1.236 532 L HN 0.903 8.929 8.230 -0.161 0.107 0.419 533 T N 8.614 122.981 114.554 -0.311 0.000 2.815 533 T HA 0.597 nan 4.350 nan 0.000 0.289 533 T C -1.394 173.088 174.700 -0.362 0.000 1.000 533 T CA -0.189 61.753 62.100 -0.263 0.000 0.958 533 T CB 1.066 69.831 68.868 -0.172 0.000 0.944 533 T HN 0.829 8.854 8.240 -0.360 0.000 0.442 534 I N 8.325 128.654 120.570 -0.403 0.000 2.339 534 I HA 0.465 nan 4.170 nan 0.000 0.290 534 I C -1.505 174.348 176.117 -0.441 0.000 0.994 534 I CA -0.907 60.045 61.300 -0.579 0.000 1.191 534 I CB 1.929 39.471 38.000 -0.763 0.000 1.343 534 I HN 1.021 9.029 8.210 -0.336 0.000 0.458 535 T N 9.349 123.649 114.554 -0.424 0.000 2.792 535 T HA 0.678 nan 4.350 nan 0.000 0.280 535 T C -1.209 173.304 174.700 -0.311 0.000 0.990 535 T CA -0.829 61.096 62.100 -0.292 0.000 0.960 535 T CB 0.915 69.670 68.868 -0.189 0.000 0.939 535 T HN 0.522 8.463 8.240 -0.499 0.000 0.439 536 L N 5.172 126.212 121.223 -0.305 0.000 2.282 536 L HA 0.316 nan 4.340 nan 0.000 0.288 536 L C -0.724 176.090 176.870 -0.093 0.000 1.033 536 L CA -0.544 54.111 54.840 -0.308 0.000 0.807 536 L CB 0.723 42.387 42.059 -0.658 0.000 1.209 536 L HN 0.556 8.615 8.230 -0.286 0.000 0.423 537 N N -0.343 118.353 118.700 -0.006 0.000 2.708 537 N HA -0.386 nan 4.740 nan 0.000 0.249 537 N C 0.990 176.533 175.510 0.055 0.000 1.097 537 N CA 1.538 54.635 53.050 0.077 0.000 0.710 537 N CB -1.294 37.280 38.487 0.145 0.000 1.032 537 N HN 0.813 9.081 8.380 -0.021 0.100 0.551 538 G N -2.199 106.607 108.800 0.009 0.000 2.411 538 G HA2 -0.236 nan 3.960 nan 0.000 0.213 538 G HA3 -0.236 nan 3.960 nan 0.000 0.213 538 G C 0.524 175.429 174.900 0.008 0.000 1.166 538 G CA 1.209 46.314 45.100 0.008 0.000 0.802 538 G HN 0.139 8.389 8.290 -0.026 0.024 0.533 539 T N 1.871 116.424 114.554 -0.001 0.000 12.412 539 T HA -0.537 nan 4.350 nan 0.000 0.419 539 T C -0.506 174.187 174.700 -0.010 0.000 1.441 539 T CA 2.683 64.781 62.100 -0.002 0.000 2.384 539 T CB -0.402 68.472 68.868 0.009 0.000 2.851 539 T HN -0.452 7.782 8.240 -0.010 0.000 0.813 540 Q N -0.584 119.212 119.800 -0.007 0.000 2.438 540 Q HA -0.419 nan 4.340 nan 0.000 0.356 540 Q C -0.974 175.016 176.000 -0.016 0.000 1.438 540 Q CA 0.067 55.862 55.803 -0.014 0.000 0.973 540 Q CB -1.590 27.134 28.738 -0.024 0.000 1.151 540 Q HN 0.111 8.354 8.270 0.002 0.029 0.328 541 E N -0.042 120.149 120.200 -0.015 0.000 2.608 541 E HA -0.182 nan 4.350 nan 0.000 0.259 541 E C 0.673 177.262 176.600 -0.019 0.000 0.951 541 E CA 0.794 57.182 56.400 -0.019 0.000 0.945 541 E CB 0.481 30.170 29.700 -0.018 0.000 0.916 541 E HN -0.020 8.333 8.360 -0.011 0.000 0.477 542 T N 8.570 123.112 114.554 -0.019 0.000 4.280 542 T HA -0.035 nan 4.350 nan 0.000 0.245 542 T C 0.918 175.609 174.700 -0.014 0.000 1.100 542 T CA 0.277 62.369 62.100 -0.013 0.000 1.137 542 T CB -2.286 66.580 68.868 -0.004 0.000 1.296 542 T HN 0.562 8.787 8.240 -0.025 0.000 0.998 543 G N 6.684 115.475 108.800 -0.015 0.000 2.629 543 G HA2 -0.528 nan 3.960 nan 0.000 0.313 543 G HA3 -0.528 nan 3.960 nan 0.000 0.313 543 G C -1.150 173.741 174.900 -0.014 0.000 1.217 543 G CA 0.974 46.066 45.100 -0.014 0.000 0.994 543 G HN 0.041 8.273 8.290 -0.016 0.048 0.549 544 D N 4.565 124.958 120.400 -0.013 0.000 2.508 544 D HA 0.160 nan 4.640 nan 0.000 0.224 544 D C 0.030 176.320 176.300 -0.016 0.000 1.171 544 D CA -0.083 53.910 54.000 -0.013 0.000 1.006 544 D CB -0.744 40.050 40.800 -0.010 0.000 1.073 544 D HN 0.085 8.448 8.370 -0.011 0.000 0.513 545 T N -2.770 111.773 114.554 -0.020 0.000 2.618 545 T HA 0.247 nan 4.350 nan 0.000 0.286 545 T C -1.286 173.397 174.700 -0.028 0.000 1.027 545 T CA -0.328 61.755 62.100 -0.027 0.000 1.063 545 T CB 2.158 71.003 68.868 -0.037 0.000 1.440 545 T HN -0.487 7.742 8.240 -0.019 0.000 0.505 546 T N 2.530 117.062 114.554 -0.037 0.000 2.743 546 T HA 0.440 nan 4.350 nan 0.000 0.292 546 T C -1.849 172.832 174.700 -0.033 0.000 0.972 546 T CA -2.467 59.614 62.100 -0.032 0.000 0.967 546 T CB -0.040 68.807 68.868 -0.034 0.000 0.926 546 T HN 0.082 8.293 8.240 -0.049 0.000 0.459 547 P HA 0.134 nan 4.420 nan 0.000 0.271 547 P C -1.890 175.406 177.300 -0.007 0.000 1.216 547 P CA -0.493 62.597 63.100 -0.016 0.000 0.776 547 P CB 1.095 32.788 31.700 -0.012 0.000 0.881 548 S N 2.236 117.935 115.700 -0.002 0.000 2.651 548 S HA 0.161 nan 4.470 nan 0.000 0.291 548 S C -0.257 174.350 174.600 0.012 0.000 1.141 548 S CA -1.590 56.628 58.200 0.030 0.000 1.027 548 S CB 1.847 65.073 63.200 0.044 0.000 1.043 548 S HN -0.566 8.082 8.310 -0.007 -0.342 0.530 549 A N 0.495 123.330 122.820 0.026 0.000 1.984 549 A HA 0.099 nan 4.320 nan 0.000 0.214 549 A C -0.998 176.357 177.584 -0.382 0.000 1.173 549 A CA 1.271 53.195 52.037 -0.189 0.000 0.673 549 A CB 1.030 19.916 19.000 -0.190 0.000 0.830 549 A HN 0.599 8.824 8.150 0.124 0.000 0.453 550 Y N -5.418 114.996 120.300 0.189 0.000 2.588 550 Y HA 0.438 nan 4.550 nan 0.000 0.343 550 Y C -1.928 174.143 175.900 0.285 0.000 1.065 550 Y CA -1.779 56.456 58.100 0.225 0.000 1.038 550 Y CB 4.080 42.690 38.460 0.250 0.000 1.297 550 Y HN -0.615 7.869 8.280 0.341 0.000 0.467 551 S N -2.412 113.526 115.700 0.397 0.000 2.565 551 S HA 0.712 nan 4.470 nan 0.000 0.269 551 S C -1.817 172.869 174.600 0.145 0.000 1.153 551 S CA -0.453 57.894 58.200 0.245 0.000 0.835 551 S CB 3.122 66.372 63.200 0.085 0.000 1.122 551 S HN 0.756 9.591 8.310 0.354 -0.312 0.462 552 M N 1.603 121.249 119.600 0.077 0.000 2.213 552 M HA 0.579 nan 4.480 nan 0.000 0.286 552 M C -2.077 174.098 176.300 -0.209 0.000 1.008 552 M CA -0.261 54.972 55.300 -0.111 0.000 0.937 552 M CB 4.347 36.952 32.600 0.007 0.000 1.600 552 M HN 0.708 9.042 8.290 0.072 0.000 0.450 553 S N 1.939 117.413 115.700 -0.376 0.000 2.513 553 S HA 0.832 nan 4.470 nan 0.000 0.299 553 S C -1.046 173.194 174.600 -0.600 0.000 1.087 553 S CA -1.582 56.446 58.200 -0.287 0.000 1.012 553 S CB 2.288 65.419 63.200 -0.116 0.000 1.044 553 S HN 0.730 8.788 8.310 -0.419 0.000 0.485 554 F N 2.220 122.051 119.950 -0.198 0.000 2.467 554 F HA 0.585 nan 4.527 nan 0.000 0.336 554 F C -1.368 174.122 175.800 -0.517 0.000 1.123 554 F CA -1.178 56.514 58.000 -0.512 0.000 0.964 554 F CB 3.175 41.755 39.000 -0.700 0.000 1.136 554 F HN 0.938 9.329 8.300 0.150 0.000 0.447 555 S N 2.121 117.563 115.700 -0.430 0.000 2.659 555 S HA 0.531 nan 4.470 nan 0.000 0.312 555 S C -1.527 172.888 174.600 -0.308 0.000 1.114 555 S CA -0.795 57.273 58.200 -0.221 0.000 1.063 555 S CB 1.470 64.666 63.200 -0.006 0.000 0.996 555 S HN 0.646 8.651 8.310 -0.508 0.000 0.478 556 W N 5.561 126.853 121.300 -0.014 0.000 2.433 556 W HA 0.479 nan 4.660 nan 0.000 0.315 556 W C -1.781 174.746 176.519 0.014 0.000 1.087 556 W CA -0.989 56.429 57.345 0.122 0.000 1.205 556 W CB 2.580 32.278 29.460 0.396 0.000 1.288 556 W HN 0.975 9.279 8.180 0.208 0.000 0.504 557 D N 3.343 123.908 120.400 0.276 0.000 2.787 557 D HA 0.524 nan 4.640 nan 0.000 0.246 557 D C -1.589 174.872 176.300 0.269 0.000 1.150 557 D CA -0.538 53.497 54.000 0.059 0.000 0.864 557 D CB 3.798 44.586 40.800 -0.020 0.000 1.481 557 D HN 0.716 9.276 8.370 0.315 0.000 0.509 558 W N 1.793 123.151 121.300 0.096 0.000 2.128 558 W HA 0.443 nan 4.660 nan 0.000 0.356 558 W C -1.078 175.499 176.519 0.097 0.000 0.891 558 W CA -3.092 54.331 57.345 0.130 0.000 2.408 558 W CB 0.128 29.713 29.460 0.208 0.000 1.234 558 W HN 0.584 8.427 8.180 -0.561 0.000 0.597 559 S N 4.453 120.129 115.700 -0.041 0.000 2.563 559 S HA -0.362 nan 4.470 nan 0.000 0.294 559 S C 1.339 175.932 174.600 -0.012 0.000 1.279 559 S CA 2.831 60.979 58.200 -0.087 0.000 1.069 559 S CB 0.068 63.212 63.200 -0.093 0.000 0.828 559 S HN -0.242 8.270 8.310 -0.074 -0.247 0.497 560 G N 4.386 113.139 108.800 -0.079 0.000 2.175 560 G HA2 -0.325 nan 3.960 nan 0.000 0.244 560 G HA3 -0.325 nan 3.960 nan 0.000 0.244 560 G C -1.316 173.394 174.900 -0.316 0.000 0.982 560 G CA 0.018 45.015 45.100 -0.171 0.000 0.641 560 G HN 0.476 8.715 8.290 -0.084 0.000 0.527 561 H N 1.015 120.007 119.070 -0.131 0.000 2.569 561 H HA 0.165 nan 4.556 nan 0.000 0.357 561 H C -1.249 173.892 175.328 -0.312 0.000 1.153 561 H CA -0.938 54.914 56.048 -0.327 0.000 1.193 561 H CB 2.466 31.774 29.762 -0.756 0.000 1.602 561 H HN -0.150 8.097 8.280 0.045 0.059 0.523 562 N N 2.120 120.717 118.700 -0.172 0.000 2.609 562 N HA 0.066 nan 4.740 nan 0.000 0.234 562 N C -0.796 174.733 175.510 0.031 0.000 1.001 562 N CA -0.394 52.634 53.050 -0.035 0.000 0.926 562 N CB 0.309 38.805 38.487 0.016 0.000 1.130 562 N HN 0.301 8.595 8.380 -0.143 0.000 0.510 563 Y N 2.994 123.364 120.300 0.116 0.000 2.681 563 Y HA 0.071 nan 4.550 nan 0.000 0.267 563 Y C -0.819 175.073 175.900 -0.012 0.000 1.166 563 Y CA -3.038 55.051 58.100 -0.018 0.000 1.209 563 Y CB -0.177 38.145 38.460 -0.231 0.000 1.161 563 Y HN 0.323 8.678 8.280 0.125 0.000 0.534 564 I N 0.777 121.448 120.570 0.168 0.000 2.752 564 I HA -0.543 nan 4.170 nan 0.000 0.289 564 I C 0.420 176.582 176.117 0.076 0.000 1.197 564 I CA 2.092 63.460 61.300 0.113 0.000 1.432 564 I CB -0.800 37.254 38.000 0.089 0.000 1.359 564 I HN -0.390 7.835 8.210 0.158 0.080 0.571 565 N N 1.764 120.494 118.700 0.050 0.000 2.984 565 N HA -0.439 nan 4.740 nan 0.000 0.227 565 N C -1.108 174.403 175.510 0.002 0.000 0.903 565 N CA 1.477 54.542 53.050 0.024 0.000 0.995 565 N CB -0.259 38.242 38.487 0.024 0.000 1.065 565 N HN 0.795 9.208 8.380 0.055 0.000 0.585 566 E N -1.602 118.593 120.200 -0.008 0.000 2.277 566 E HA 0.165 nan 4.350 nan 0.000 0.274 566 E C -0.968 175.586 176.600 -0.078 0.000 1.022 566 E CA -1.521 54.841 56.400 -0.063 0.000 0.853 566 E CB 1.551 31.179 29.700 -0.119 0.000 1.086 566 E HN -0.363 7.939 8.360 0.017 0.069 0.397 567 I N 1.064 121.575 120.570 -0.098 0.000 2.441 567 I HA 0.166 nan 4.170 nan 0.000 0.287 567 I C -0.020 176.018 176.117 -0.131 0.000 1.049 567 I CA -1.077 60.169 61.300 -0.090 0.000 1.381 567 I CB 0.056 37.997 38.000 -0.099 0.000 1.409 567 I HN 0.342 8.487 8.210 -0.108 0.000 0.523 568 F N 9.712 129.500 119.950 -0.269 0.000 2.490 568 F HA -0.088 nan 4.527 nan 0.000 0.357 568 F C -2.489 173.110 175.800 -0.336 0.000 1.166 568 F CA -0.732 57.043 58.000 -0.375 0.000 1.116 568 F CB 0.055 38.836 39.000 -0.364 0.000 1.171 568 F HN 0.096 8.429 8.300 0.055 0.000 0.576 569 A N 7.632 129.995 122.820 -0.761 0.000 2.437 569 A HA 0.696 nan 4.320 nan 0.000 0.293 569 A C -2.286 174.910 177.584 -0.645 0.000 1.038 569 A CA -0.730 50.904 52.037 -0.672 0.000 0.708 569 A CB 3.126 21.905 19.000 -0.369 0.000 1.251 569 A HN -0.274 7.495 8.150 -0.635 0.000 0.409 570 T N -0.278 113.905 114.554 -0.617 0.000 2.950 570 T HA 0.808 nan 4.350 nan 0.000 0.288 570 T C 0.076 174.682 174.700 -0.158 0.000 1.035 570 T CA -2.786 59.090 62.100 -0.374 0.000 1.028 570 T CB 2.026 70.694 68.868 -0.333 0.000 1.109 570 T HN 0.504 8.349 8.240 -0.658 0.000 0.514 571 S N 1.713 117.394 115.700 -0.032 0.000 2.600 571 S HA 0.048 nan 4.470 nan 0.000 0.265 571 S C 0.153 174.820 174.600 0.111 0.000 1.325 571 S CA 0.044 58.275 58.200 0.051 0.000 1.002 571 S CB 0.454 63.737 63.200 0.138 0.000 0.921 571 S HN -0.250 8.053 8.310 -0.011 0.000 0.554 572 S N 0.759 116.534 115.700 0.125 0.000 2.580 572 S HA 0.210 nan 4.470 nan 0.000 0.274 572 S C -1.511 173.265 174.600 0.294 0.000 1.329 572 S CA 1.144 59.451 58.200 0.177 0.000 1.036 572 S CB 0.560 63.831 63.200 0.118 0.000 0.919 572 S HN 0.102 8.467 8.310 0.093 0.000 0.515 573 Y N 6.700 127.120 120.300 0.199 0.000 2.457 573 Y HA 0.188 nan 4.550 nan 0.000 0.343 573 Y C -2.316 173.768 175.900 0.306 0.000 0.994 573 Y CA -0.761 57.486 58.100 0.246 0.000 1.031 573 Y CB 4.076 42.698 38.460 0.271 0.000 1.246 573 Y HN 0.324 8.834 8.280 0.384 0.000 0.449 574 T N 8.604 122.901 114.554 -0.429 0.000 2.829 574 T HA 0.635 nan 4.350 nan 0.000 0.282 574 T C -1.646 172.806 174.700 -0.414 0.000 0.990 574 T CA -0.226 61.688 62.100 -0.310 0.000 1.028 574 T CB 0.531 69.292 68.868 -0.178 0.000 0.951 574 T HN 0.231 8.155 8.240 -0.526 0.000 0.460 575 F N 3.301 123.111 119.950 -0.235 0.000 2.711 575 F HA 0.419 nan 4.527 nan 0.000 0.313 575 F C -2.853 172.974 175.800 0.046 0.000 1.141 575 F CA -2.362 55.591 58.000 -0.079 0.000 0.941 575 F CB 2.681 41.733 39.000 0.087 0.000 1.349 575 F HN 0.694 8.769 8.300 -0.374 0.000 0.464 576 S N -1.841 113.980 115.700 0.201 0.000 2.618 576 S HA 0.692 nan 4.470 nan 0.000 0.277 576 S C -1.779 173.008 174.600 0.311 0.000 1.138 576 S CA -0.977 57.253 58.200 0.050 0.000 0.844 576 S CB 3.194 66.379 63.200 -0.026 0.000 1.127 576 S HN -0.230 8.293 8.310 0.355 0.000 0.474 577 Y N -6.545 113.846 120.300 0.153 0.000 2.609 577 Y HA 0.388 nan 4.550 nan 0.000 0.336 577 Y C -2.047 173.984 175.900 0.219 0.000 1.129 577 Y CA -1.938 56.298 58.100 0.228 0.000 1.040 577 Y CB 1.472 40.033 38.460 0.169 0.000 1.310 577 Y HN -0.085 8.004 8.280 -0.319 0.000 0.460 578 I N 1.523 122.401 120.570 0.512 0.000 2.533 578 I HA -0.022 nan 4.170 nan 0.000 0.284 578 I C -0.347 175.956 176.117 0.310 0.000 1.109 578 I CA 0.211 61.670 61.300 0.265 0.000 1.412 578 I CB -0.164 37.919 38.000 0.138 0.000 1.396 578 I HN 0.008 8.705 8.210 0.811 0.000 0.543 579 A N 8.307 131.176 122.820 0.082 0.000 2.322 579 A HA 0.170 nan 4.320 nan 0.000 0.269 579 A C -0.452 177.175 177.584 0.072 0.000 1.094 579 A CA -0.557 51.516 52.037 0.060 0.000 0.807 579 A CB 0.633 19.560 19.000 -0.121 0.000 1.047 579 A HN 0.503 8.538 8.150 -0.009 0.110 0.487 580 Q N 1.859 121.703 119.800 0.074 0.000 2.124 580 Q HA -0.280 nan 4.340 nan 0.000 0.202 580 Q C -0.566 175.456 176.000 0.036 0.000 0.977 580 Q CA 1.923 57.778 55.803 0.086 0.000 0.850 580 Q CB 0.601 29.396 28.738 0.095 0.000 0.901 580 Q HN 0.409 8.714 8.270 0.058 0.000 0.429 581 E N 0.000 120.192 120.200 -0.014 0.000 2.725 581 E HA 0.000 nan 4.350 nan 0.000 0.291 581 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 581 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 581 E HN 0.000 8.333 8.360 -0.044 0.000 0.440