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 1ak4_1_D DATA FIRST_RESID 401 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P C 0.000 177.277 177.300 -0.039 0.000 1.155 401 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 401 P CB 0.000 31.660 31.700 -0.066 0.000 0.726 402 I N 0.047 120.611 120.570 -0.011 0.000 2.337 402 I HA 0.402 nan 4.170 nan 0.000 0.285 402 I C -0.270 175.835 176.117 -0.020 0.000 1.041 402 I CA -0.400 60.900 61.300 -0.001 0.000 1.199 402 I CB 0.022 38.037 38.000 0.025 0.000 1.370 402 I HN -0.015 8.189 8.210 -0.009 0.000 0.470 403 V N 2.955 122.847 119.914 -0.036 0.000 3.103 403 V HA 0.535 nan 4.120 nan 0.000 0.318 403 V C -1.383 174.694 176.094 -0.027 0.000 1.114 403 V CA -3.820 58.459 62.300 -0.036 0.000 1.020 403 V CB 3.146 34.939 31.823 -0.050 0.000 1.085 403 V HN 0.570 8.733 8.190 -0.044 0.000 0.446 404 Q N 1.893 121.679 119.800 -0.024 0.000 2.286 404 Q HA -0.026 nan 4.340 nan 0.000 0.267 404 Q C -0.423 175.563 176.000 -0.023 0.000 1.028 404 Q CA 0.384 56.175 55.803 -0.020 0.000 0.901 404 Q CB 0.245 28.973 28.738 -0.017 0.000 1.183 404 Q HN 0.356 8.612 8.270 -0.024 0.000 0.392 405 N N 6.522 125.210 118.700 -0.021 0.000 2.328 405 N HA -0.023 nan 4.740 nan 0.000 0.277 405 N C 1.527 177.026 175.510 -0.018 0.000 1.286 405 N CA -0.647 52.390 53.050 -0.022 0.000 0.949 405 N CB 0.147 38.622 38.487 -0.020 0.000 1.136 405 N HN -0.020 8.350 8.380 -0.018 0.000 0.550 406 L N -3.018 118.194 121.223 -0.017 0.000 2.450 406 L HA -0.192 nan 4.340 nan 0.000 0.224 406 L C 1.198 178.061 176.870 -0.012 0.000 1.149 406 L CA 2.385 57.217 54.840 -0.014 0.000 0.816 406 L CB -0.532 41.520 42.059 -0.013 0.000 0.932 406 L HN 0.248 8.467 8.230 -0.019 0.000 0.449 407 Q N -2.260 117.533 119.800 -0.012 0.000 2.194 407 Q HA 0.072 nan 4.340 nan 0.000 0.214 407 Q C 0.500 176.494 176.000 -0.010 0.000 0.838 407 Q CA -0.463 55.334 55.803 -0.010 0.000 0.972 407 Q CB 0.939 29.672 28.738 -0.009 0.000 1.131 407 Q HN -0.395 8.028 8.270 -0.013 -0.161 0.498 408 G N -0.203 108.590 108.800 -0.011 0.000 2.225 408 G HA2 -0.437 nan 3.960 nan 0.000 0.254 408 G HA3 -0.437 nan 3.960 nan 0.000 0.254 408 G C -0.896 173.997 174.900 -0.011 0.000 0.988 408 G CA 0.106 45.199 45.100 -0.011 0.000 0.625 408 G HN 0.064 8.220 8.290 -0.013 0.127 0.527 409 Q N -0.204 119.590 119.800 -0.010 0.000 2.260 409 Q HA 0.098 nan 4.340 nan 0.000 0.242 409 Q C -0.081 175.914 176.000 -0.008 0.000 0.932 409 Q CA -1.524 54.274 55.803 -0.009 0.000 0.891 409 Q CB 1.418 30.151 28.738 -0.008 0.000 1.222 409 Q HN -0.591 7.769 8.270 -0.010 -0.096 0.453 410 M N 2.153 121.750 119.600 -0.006 0.000 2.307 410 M HA 0.133 nan 4.480 nan 0.000 0.346 410 M C -0.085 176.217 176.300 0.003 0.000 1.552 410 M CA 0.170 55.468 55.300 -0.003 0.000 1.116 410 M CB -1.700 30.900 32.600 0.001 0.000 1.889 410 M HN 0.170 8.457 8.290 -0.006 0.000 0.460 411 V N -2.433 117.482 119.914 0.002 0.000 3.040 411 V HA 0.524 nan 4.120 nan 0.000 0.312 411 V C -1.836 174.275 176.094 0.029 0.000 1.115 411 V CA -3.304 59.005 62.300 0.015 0.000 0.998 411 V CB 3.847 35.670 31.823 0.000 0.000 1.042 411 V HN 0.845 8.923 8.190 -0.007 0.108 0.433 412 H N 3.004 122.061 119.070 -0.022 0.000 3.157 412 H HA 0.064 nan 4.556 nan 0.000 0.260 412 H C -1.345 173.970 175.328 -0.020 0.000 1.232 412 H CA -0.054 55.980 56.048 -0.022 0.000 1.488 412 H CB -0.274 29.474 29.762 -0.024 0.000 1.548 412 H HN 0.266 8.627 8.280 0.134 0.000 0.487 413 Q N 7.713 127.259 119.800 -0.423 0.000 2.288 413 Q HA -0.070 nan 4.340 nan 0.000 0.258 413 Q C -1.442 174.127 176.000 -0.719 0.000 0.957 413 Q CA -0.751 54.789 55.803 -0.440 0.000 0.919 413 Q CB 1.004 29.612 28.738 -0.216 0.000 1.185 413 Q HN -0.539 7.587 8.270 -0.240 0.000 0.408 414 A N 5.124 127.580 122.820 -0.607 0.000 2.339 414 A HA 0.042 nan 4.320 nan 0.000 0.272 414 A C -0.274 177.219 177.584 -0.151 0.000 1.182 414 A CA 0.006 51.865 52.037 -0.296 0.000 0.819 414 A CB 0.604 19.566 19.000 -0.062 0.000 1.115 414 A HN 0.286 8.178 8.150 -0.431 0.000 0.512 415 I N -5.722 114.819 120.570 -0.048 0.000 2.440 415 I HA 0.158 nan 4.170 nan 0.000 0.294 415 I C 0.122 176.220 176.117 -0.031 0.000 0.995 415 I CA -0.739 60.534 61.300 -0.045 0.000 1.306 415 I CB 1.018 39.001 38.000 -0.030 0.000 1.407 415 I HN 0.035 8.246 8.210 0.002 0.000 0.501 416 S N 5.981 121.659 115.700 -0.037 0.000 2.516 416 S HA 0.145 nan 4.470 nan 0.000 0.282 416 S C -0.346 174.253 174.600 -0.002 0.000 1.286 416 S CA -2.205 55.982 58.200 -0.022 0.000 1.066 416 S CB 0.881 64.065 63.200 -0.026 0.000 0.884 416 S HN 0.218 8.498 8.310 -0.050 0.000 0.491 417 P HA -0.171 nan 4.420 nan 0.000 0.218 417 P C 1.068 178.383 177.300 0.026 0.000 1.148 417 P CA 2.334 65.447 63.100 0.021 0.000 0.822 417 P CB -0.098 31.611 31.700 0.017 0.000 0.784 418 R N -3.433 117.077 120.500 0.016 0.000 2.115 418 R HA -0.186 nan 4.340 nan 0.000 0.226 418 R C 2.167 178.485 176.300 0.029 0.000 1.100 418 R CA 2.969 59.080 56.100 0.019 0.000 0.980 418 R CB -1.547 28.759 30.300 0.009 0.000 0.875 418 R HN -0.088 8.166 8.270 0.008 0.020 0.445 419 T N 3.742 118.309 114.554 0.021 0.000 2.821 419 T HA -0.150 nan 4.350 nan 0.000 0.267 419 T C 2.289 177.033 174.700 0.073 0.000 1.046 419 T CA 4.834 66.949 62.100 0.026 0.000 1.139 419 T CB -0.634 68.224 68.868 -0.016 0.000 0.871 419 T HN -0.017 8.150 8.240 0.009 0.078 0.454 420 L N 1.350 122.617 121.223 0.074 0.000 2.017 420 L HA -0.481 nan 4.340 nan 0.000 0.208 420 L C 1.400 178.368 176.870 0.164 0.000 1.073 420 L CA 3.551 58.473 54.840 0.136 0.000 0.745 420 L CB -0.347 41.773 42.059 0.100 0.000 0.894 420 L HN 0.115 8.371 8.230 0.043 0.000 0.432 421 N N -0.976 117.780 118.700 0.094 0.000 2.166 421 N HA -0.351 nan 4.740 nan 0.000 0.186 421 N C 1.940 177.487 175.510 0.062 0.000 1.019 421 N CA 3.596 56.684 53.050 0.063 0.000 0.856 421 N CB 0.279 38.788 38.487 0.037 0.000 0.993 421 N HN 0.150 8.464 8.380 0.072 0.109 0.426 422 A N 0.472 123.341 122.820 0.083 0.000 1.902 422 A HA -0.232 nan 4.320 nan 0.000 0.217 422 A C 1.568 179.235 177.584 0.139 0.000 1.181 422 A CA 3.130 55.218 52.037 0.085 0.000 0.623 422 A CB -0.976 18.073 19.000 0.082 0.000 0.818 422 A HN 0.313 8.402 8.150 0.080 0.109 0.443 423 W N -0.639 120.656 121.300 -0.008 0.000 2.333 423 W HA -0.485 nan 4.660 nan 0.000 0.316 423 W C 1.550 178.067 176.519 -0.003 0.000 1.215 423 W CA 3.230 60.581 57.345 0.010 0.000 1.278 423 W CB 0.475 29.956 29.460 0.034 0.000 1.154 423 W HN -0.215 8.155 8.180 0.316 0.000 0.486 424 V N -0.542 119.301 119.914 -0.118 0.000 2.324 424 V HA -0.659 nan 4.120 nan 0.000 0.250 424 V C 2.167 178.111 176.094 -0.249 0.000 1.060 424 V CA 4.651 66.806 62.300 -0.243 0.000 1.042 424 V CB -1.228 30.560 31.823 -0.058 0.000 0.650 424 V HN 0.192 8.463 8.190 0.135 0.000 0.450 425 K N -0.967 119.349 120.400 -0.141 0.000 2.026 425 K HA -0.338 nan 4.320 nan 0.000 0.208 425 K C 1.753 178.246 176.600 -0.178 0.000 1.048 425 K CA 3.213 59.428 56.287 -0.121 0.000 0.929 425 K CB -0.351 32.115 32.500 -0.055 0.000 0.713 425 K HN -0.145 8.058 8.250 -0.073 0.003 0.439 426 V N -0.176 119.618 119.914 -0.199 0.000 2.287 426 V HA -0.416 nan 4.120 nan 0.000 0.248 426 V C 2.072 177.925 176.094 -0.402 0.000 1.053 426 V CA 4.566 66.731 62.300 -0.226 0.000 1.027 426 V CB -0.573 31.173 31.823 -0.129 0.000 0.646 426 V HN -0.157 7.945 8.190 -0.147 0.000 0.447 427 V N -1.604 117.904 119.914 -0.677 0.000 2.548 427 V HA -0.417 nan 4.120 nan 0.000 0.249 427 V C 2.186 177.969 176.094 -0.518 0.000 1.055 427 V CA 3.822 65.603 62.300 -0.866 0.000 1.065 427 V CB -0.971 30.103 31.823 -1.248 0.000 0.681 427 V HN -0.045 7.683 8.190 -0.771 0.000 0.462 428 E N -0.272 119.741 120.200 -0.310 0.000 2.072 428 E HA -0.288 nan 4.350 nan 0.000 0.190 428 E C 1.542 178.074 176.600 -0.114 0.000 0.982 428 E CA 2.814 59.134 56.400 -0.134 0.000 0.803 428 E CB 0.123 29.753 29.700 -0.116 0.000 0.755 428 E HN -0.088 7.955 8.360 -0.345 0.110 0.453 429 E N -1.905 118.212 120.200 -0.138 0.000 2.057 429 E HA -0.140 nan 4.350 nan 0.000 0.190 429 E C 2.042 178.580 176.600 -0.104 0.000 0.969 429 E CA 1.704 58.045 56.400 -0.098 0.000 0.812 429 E CB 0.686 30.338 29.700 -0.080 0.000 0.777 429 E HN -0.258 8.001 8.360 -0.169 0.000 0.455 430 K N -3.188 117.126 120.400 -0.143 0.000 2.228 430 K HA -0.058 nan 4.320 nan 0.000 0.202 430 K C -0.491 176.012 176.600 -0.163 0.000 1.051 430 K CA -0.293 55.918 56.287 -0.127 0.000 0.960 430 K CB 0.675 33.103 32.500 -0.121 0.000 0.743 430 K HN -0.260 7.885 8.250 -0.175 0.000 0.458 431 A N -1.810 120.837 122.820 -0.289 0.000 6.507 431 A HA -0.265 nan 4.320 nan 0.000 0.242 431 A C -0.097 177.197 177.584 -0.483 0.000 2.201 431 A CA 0.638 52.408 52.037 -0.444 0.000 0.699 431 A CB -1.089 17.798 19.000 -0.189 0.000 0.971 431 A HN -0.911 7.008 8.150 -0.296 0.053 0.369 432 F N 0.532 120.293 119.950 -0.315 0.000 2.659 432 F HA 0.069 nan 4.527 nan 0.000 0.360 432 F C -0.692 175.063 175.800 -0.075 0.000 1.218 432 F CA -1.140 56.730 58.000 -0.217 0.000 1.317 432 F CB -1.915 36.926 39.000 -0.266 0.000 1.697 432 F HN 0.194 8.308 8.300 -0.310 0.000 0.637 433 S N 1.241 116.990 115.700 0.082 0.000 2.745 433 S HA 0.479 nan 4.470 nan 0.000 0.292 433 S C -0.553 174.105 174.600 0.097 0.000 1.133 433 S CA -2.741 55.512 58.200 0.089 0.000 0.998 433 S CB 1.212 64.439 63.200 0.045 0.000 1.087 433 S HN -0.259 8.001 8.310 0.001 0.051 0.551 434 P HA -0.202 nan 4.420 nan 0.000 0.218 434 P C 0.994 178.344 177.300 0.083 0.000 1.146 434 P CA 2.619 65.766 63.100 0.080 0.000 0.813 434 P CB -0.042 31.695 31.700 0.062 0.000 0.778 435 E N -1.751 118.493 120.200 0.072 0.000 2.208 435 E HA -0.208 nan 4.350 nan 0.000 0.193 435 E C 1.898 178.563 176.600 0.109 0.000 0.988 435 E CA 2.422 58.865 56.400 0.072 0.000 0.828 435 E CB -0.343 29.384 29.700 0.045 0.000 0.763 435 E HN -0.593 7.756 8.360 0.061 0.048 0.478 436 V N -0.054 119.935 119.914 0.125 0.000 2.720 436 V HA -0.273 nan 4.120 nan 0.000 0.256 436 V C 1.029 177.332 176.094 0.348 0.000 1.082 436 V CA 2.991 65.421 62.300 0.217 0.000 1.101 436 V CB -0.514 31.400 31.823 0.152 0.000 0.693 436 V HN -0.115 8.004 8.190 0.098 0.130 0.479 437 I N -1.040 119.671 120.570 0.235 0.000 2.235 437 I HA -0.149 nan 4.170 nan 0.000 0.241 437 I C -1.360 174.875 176.117 0.197 0.000 1.085 437 I CA 5.835 67.261 61.300 0.210 0.000 1.378 437 I CB -2.680 35.397 38.000 0.128 0.000 1.076 437 I HN -0.869 7.401 8.210 0.179 0.048 0.415 438 P HA -0.211 nan 4.420 nan 0.000 0.218 438 P C 1.439 178.808 177.300 0.115 0.000 1.148 438 P CA 2.889 66.053 63.100 0.107 0.000 0.822 438 P CB -0.353 31.395 31.700 0.080 0.000 0.784 439 M N -1.755 117.947 119.600 0.169 0.000 2.067 439 M HA -0.313 nan 4.480 nan 0.000 0.260 439 M C 1.609 178.006 176.300 0.163 0.000 1.069 439 M CA 2.741 58.154 55.300 0.189 0.000 1.117 439 M CB -0.368 32.397 32.600 0.275 0.000 1.334 439 M HN -0.796 7.597 8.290 0.184 0.007 0.407 440 F N -0.522 119.461 119.950 0.056 0.000 2.095 440 F HA -0.488 nan 4.527 nan 0.000 0.298 440 F C 2.102 177.758 175.800 -0.240 0.000 1.104 440 F CA 3.815 61.627 58.000 -0.312 0.000 1.232 440 F CB 0.049 38.806 39.000 -0.404 0.000 0.987 440 F HN -0.242 8.333 8.300 0.459 0.000 0.475 441 S N -0.283 115.423 115.700 0.011 0.000 2.370 441 S HA -0.442 nan 4.470 nan 0.000 0.226 441 S C 2.481 176.994 174.600 -0.145 0.000 1.033 441 S CA 3.456 61.617 58.200 -0.066 0.000 1.011 441 S CB -0.262 62.959 63.200 0.034 0.000 0.852 441 S HN -0.044 8.380 8.310 0.190 0.000 0.457 442 A N 1.429 124.196 122.820 -0.088 0.000 1.969 442 A HA -0.134 nan 4.320 nan 0.000 0.218 442 A C 1.986 179.492 177.584 -0.131 0.000 1.169 442 A CA 2.584 54.574 52.037 -0.078 0.000 0.635 442 A CB -0.327 18.660 19.000 -0.022 0.000 0.810 442 A HN -0.263 7.796 8.150 -0.032 0.072 0.445 443 L N -4.228 116.872 121.223 -0.206 0.000 2.592 443 L HA 0.021 nan 4.340 nan 0.000 0.227 443 L C 0.606 177.252 176.870 -0.373 0.000 1.127 443 L CA 1.080 55.778 54.840 -0.237 0.000 0.884 443 L CB 0.039 41.984 42.059 -0.189 0.000 1.065 443 L HN -0.040 7.948 8.230 -0.221 0.110 0.457 444 S N -2.661 112.764 115.700 -0.459 0.000 2.730 444 S HA 0.124 nan 4.470 nan 0.000 0.244 444 S C -0.299 174.127 174.600 -0.291 0.000 1.022 444 S CA -0.736 57.165 58.200 -0.498 0.000 1.014 444 S CB 1.297 63.964 63.200 -0.889 0.000 0.963 444 S HN -0.459 7.422 8.310 -0.414 0.180 0.540 445 E N 2.742 122.818 120.200 -0.207 0.000 2.493 445 E HA -0.283 nan 4.350 nan 0.000 0.255 445 E C 0.500 177.035 176.600 -0.108 0.000 0.999 445 E CA 1.613 57.933 56.400 -0.132 0.000 0.934 445 E CB -0.775 28.866 29.700 -0.098 0.000 0.940 445 E HN -0.648 7.586 8.360 -0.211 0.000 0.473 446 G N 3.006 111.754 108.800 -0.086 0.000 2.159 446 G HA2 -0.392 nan 3.960 nan 0.000 0.256 446 G HA3 -0.392 nan 3.960 nan 0.000 0.256 446 G C -0.861 174.005 174.900 -0.056 0.000 0.977 446 G CA 0.118 45.182 45.100 -0.060 0.000 0.652 446 G HN 0.447 8.686 8.290 -0.085 0.000 0.531 447 A N 1.351 124.119 122.820 -0.086 0.000 2.425 447 A HA 0.255 nan 4.320 nan 0.000 0.249 447 A C -0.476 177.096 177.584 -0.021 0.000 1.084 447 A CA -0.167 51.828 52.037 -0.070 0.000 0.781 447 A CB 0.615 19.530 19.000 -0.142 0.000 1.019 447 A HN -0.447 7.583 8.150 -0.118 0.049 0.490 448 T N -0.498 114.073 114.554 0.027 0.000 2.828 448 T HA 0.384 nan 4.350 nan 0.000 0.290 448 T C -0.139 174.605 174.700 0.074 0.000 1.019 448 T CA -2.099 60.030 62.100 0.049 0.000 1.031 448 T CB -0.546 68.358 68.868 0.061 0.000 1.001 448 T HN -0.207 8.311 8.240 0.044 -0.251 0.531 449 P HA -0.340 nan 4.420 nan 0.000 0.216 449 P C 1.162 178.571 177.300 0.181 0.000 1.154 449 P CA 3.239 66.466 63.100 0.213 0.000 0.865 449 P CB 0.140 31.859 31.700 0.032 0.000 0.789 450 Q N -2.658 117.193 119.800 0.085 0.000 2.084 450 Q HA -0.399 nan 4.340 nan 0.000 0.202 450 Q C 2.151 178.201 176.000 0.083 0.000 0.978 450 Q CA 3.403 59.246 55.803 0.067 0.000 0.844 450 Q CB -0.199 28.541 28.738 0.003 0.000 0.898 450 Q HN -0.194 8.398 8.270 0.051 -0.291 0.426 451 D N 0.542 120.987 120.400 0.075 0.000 2.117 451 D HA -0.253 nan 4.640 nan 0.000 0.197 451 D C 2.601 178.911 176.300 0.016 0.000 0.987 451 D CA 3.385 57.414 54.000 0.047 0.000 0.829 451 D CB -0.238 40.576 40.800 0.023 0.000 0.961 451 D HN -0.376 7.952 8.370 0.074 0.087 0.460 452 L N -0.715 120.527 121.223 0.031 0.000 2.083 452 L HA -0.439 nan 4.340 nan 0.000 0.209 452 L C 2.209 179.144 176.870 0.108 0.000 1.083 452 L CA 3.234 58.086 54.840 0.021 0.000 0.752 452 L CB -0.379 41.658 42.059 -0.036 0.000 0.899 452 L HN 0.346 8.611 8.230 0.059 0.000 0.433 453 N N -0.894 117.913 118.700 0.178 0.000 2.244 453 N HA -0.182 nan 4.740 nan 0.000 0.183 453 N C 2.454 178.053 175.510 0.148 0.000 1.016 453 N CA 3.226 56.390 53.050 0.190 0.000 0.866 453 N CB -0.419 38.185 38.487 0.196 0.000 0.980 453 N HN 0.197 8.701 8.380 0.207 0.000 0.430 454 T N 4.057 118.681 114.554 0.117 0.000 2.746 454 T HA -0.293 nan 4.350 nan 0.000 0.267 454 T C 1.957 176.744 174.700 0.144 0.000 1.039 454 T CA 4.712 66.879 62.100 0.111 0.000 1.142 454 T CB -0.421 68.496 68.868 0.082 0.000 0.866 454 T HN 0.182 8.406 8.240 0.105 0.080 0.444 455 M N 0.631 120.303 119.600 0.120 0.000 2.159 455 M HA -0.426 nan 4.480 nan 0.000 0.263 455 M C 2.274 178.823 176.300 0.414 0.000 1.063 455 M CA 4.227 59.627 55.300 0.168 0.000 1.110 455 M CB -0.203 32.310 32.600 -0.144 0.000 1.374 455 M HN -0.211 8.119 8.290 0.067 0.000 0.411 456 L N -1.292 120.124 121.223 0.321 0.000 2.072 456 L HA -0.359 nan 4.340 nan 0.000 0.205 456 L C 2.416 179.455 176.870 0.282 0.000 1.079 456 L CA 2.836 57.882 54.840 0.342 0.000 0.752 456 L CB -0.589 41.597 42.059 0.211 0.000 0.906 456 L HN -0.131 8.236 8.230 0.229 0.000 0.436 457 N N -1.569 117.259 118.700 0.213 0.000 2.515 457 N HA -0.122 nan 4.740 nan 0.000 0.185 457 N C 1.328 176.932 175.510 0.157 0.000 1.109 457 N CA 2.409 55.558 53.050 0.164 0.000 0.903 457 N CB -0.333 38.231 38.487 0.129 0.000 0.969 457 N HN 0.115 8.615 8.380 0.200 0.000 0.450 458 T N 0.358 115.030 114.554 0.196 0.000 3.088 458 T HA 0.033 nan 4.350 nan 0.000 0.259 458 T C -0.182 174.601 174.700 0.138 0.000 1.122 458 T CA 0.688 62.887 62.100 0.165 0.000 1.095 458 T CB 0.423 69.409 68.868 0.196 0.000 0.930 458 T HN -0.481 7.860 8.240 0.242 0.044 0.508 459 V N 4.585 124.601 119.914 0.170 0.000 2.359 459 V HA -0.034 nan 4.120 nan 0.000 0.248 459 V C 0.405 176.566 176.094 0.112 0.000 1.091 459 V CA -0.214 62.150 62.300 0.107 0.000 1.103 459 V CB -1.785 30.136 31.823 0.164 0.000 1.176 459 V HN -0.624 7.544 8.190 0.234 0.163 0.488 460 G N 7.489 116.327 108.800 0.063 0.000 3.064 460 G HA2 0.141 nan 3.960 nan 0.000 0.286 460 G HA3 0.141 nan 3.960 nan 0.000 0.286 460 G C -0.500 174.400 174.900 -0.000 0.000 0.834 460 G CA -0.027 45.096 45.100 0.039 0.000 1.856 460 G HN 0.026 8.338 8.290 0.037 0.000 0.559 461 G N 4.264 113.069 108.800 0.008 0.000 2.587 461 G HA2 -0.170 nan 3.960 nan 0.000 0.216 461 G HA3 -0.170 nan 3.960 nan 0.000 0.216 461 G C -1.233 173.490 174.900 -0.296 0.000 1.124 461 G CA -0.007 45.025 45.100 -0.112 0.000 0.858 461 G HN -0.390 7.894 8.290 0.074 0.050 0.523 462 H N 0.070 119.153 119.070 0.022 0.000 2.823 462 H HA 0.231 nan 4.556 nan 0.000 0.222 462 H C -1.057 174.317 175.328 0.076 0.000 1.414 462 H CA -0.472 55.603 56.048 0.045 0.000 1.289 462 H CB 1.293 31.120 29.762 0.108 0.000 1.970 462 H HN 0.058 8.416 8.280 0.129 0.000 0.517 463 Q N 2.231 122.100 119.800 0.115 0.000 2.020 463 Q HA -0.242 nan 4.340 nan 0.000 0.202 463 Q C 1.831 177.893 176.000 0.104 0.000 0.982 463 Q CA 3.345 59.206 55.803 0.098 0.000 0.838 463 Q CB 0.290 29.064 28.738 0.060 0.000 0.899 463 Q HN 0.552 8.856 8.270 0.056 0.000 0.423 464 A N -1.905 120.987 122.820 0.120 0.000 1.902 464 A HA -0.225 nan 4.320 nan 0.000 0.217 464 A C 1.908 179.574 177.584 0.136 0.000 1.181 464 A CA 2.679 54.795 52.037 0.131 0.000 0.623 464 A CB -1.150 17.956 19.000 0.176 0.000 0.818 464 A HN 0.365 8.588 8.150 0.122 0.000 0.443 465 A N -1.296 121.616 122.820 0.153 0.000 1.898 465 A HA -0.238 nan 4.320 nan 0.000 0.216 465 A C 2.177 179.720 177.584 -0.068 0.000 1.181 465 A CA 2.891 54.956 52.037 0.047 0.000 0.620 465 A CB -0.703 18.253 19.000 -0.073 0.000 0.819 465 A HN -0.463 7.794 8.150 0.178 0.000 0.442 466 M N -1.813 117.794 119.600 0.011 0.000 2.229 466 M HA -0.307 nan 4.480 nan 0.000 0.264 466 M C 2.388 178.695 176.300 0.011 0.000 1.063 466 M CA 1.205 56.510 55.300 0.007 0.000 1.114 466 M CB -1.472 31.187 32.600 0.099 0.000 1.387 466 M HN -0.256 8.091 8.290 0.096 0.000 0.420 467 Q N 0.331 120.149 119.800 0.031 0.000 2.119 467 Q HA -0.298 nan 4.340 nan 0.000 0.201 467 Q C 2.437 178.443 176.000 0.011 0.000 0.972 467 Q CA 3.214 59.034 55.803 0.028 0.000 0.847 467 Q CB -0.067 28.694 28.738 0.038 0.000 0.903 467 Q HN -0.127 8.173 8.270 0.050 0.000 0.433 468 M N 0.345 119.946 119.600 0.002 0.000 2.099 468 M HA -0.348 nan 4.480 nan 0.000 0.262 468 M C 2.152 178.427 176.300 -0.041 0.000 1.067 468 M CA 3.886 59.179 55.300 -0.012 0.000 1.124 468 M CB 0.191 32.792 32.600 0.002 0.000 1.353 468 M HN -0.473 7.747 8.290 0.015 0.080 0.410 469 L N -0.839 120.334 121.223 -0.082 0.000 2.046 469 L HA -0.380 nan 4.340 nan 0.000 0.208 469 L C 1.421 178.274 176.870 -0.028 0.000 1.077 469 L CA 3.737 58.518 54.840 -0.098 0.000 0.747 469 L CB -0.429 41.520 42.059 -0.183 0.000 0.896 469 L HN 0.242 8.410 8.230 -0.104 0.000 0.432 470 K N -1.182 119.217 120.400 -0.001 0.000 2.032 470 K HA -0.433 nan 4.320 nan 0.000 0.209 470 K C 1.912 178.527 176.600 0.026 0.000 1.048 470 K CA 3.200 59.509 56.287 0.037 0.000 0.927 470 K CB -0.578 31.947 32.500 0.042 0.000 0.712 470 K HN -0.124 8.119 8.250 -0.012 0.000 0.441 471 E N -1.419 118.784 120.200 0.005 0.000 2.085 471 E HA -0.366 nan 4.350 nan 0.000 0.194 471 E C 2.232 178.817 176.600 -0.024 0.000 0.994 471 E CA 3.511 59.906 56.400 -0.008 0.000 0.801 471 E CB -0.102 29.592 29.700 -0.010 0.000 0.743 471 E HN -0.308 8.054 8.360 0.004 0.000 0.453 472 T N 2.203 116.742 114.554 -0.025 0.000 2.720 472 T HA -0.263 nan 4.350 nan 0.000 0.268 472 T C 2.258 176.929 174.700 -0.048 0.000 1.037 472 T CA 5.020 67.096 62.100 -0.039 0.000 1.144 472 T CB -0.608 68.240 68.868 -0.032 0.000 0.864 472 T HN -0.432 7.795 8.240 -0.022 0.000 0.444 473 I N 1.362 121.943 120.570 0.019 0.000 2.226 473 I HA -0.653 nan 4.170 nan 0.000 0.245 473 I C 1.283 177.373 176.117 -0.044 0.000 1.100 473 I CA 4.643 66.001 61.300 0.097 0.000 1.374 473 I CB -0.333 37.833 38.000 0.278 0.000 1.057 473 I HN 0.162 8.391 8.210 0.032 0.000 0.413 474 N N -0.085 118.597 118.700 -0.030 0.000 2.223 474 N HA -0.366 nan 4.740 nan 0.000 0.185 474 N C 2.490 177.925 175.510 -0.126 0.000 1.016 474 N CA 3.324 56.337 53.050 -0.061 0.000 0.863 474 N CB -0.162 38.312 38.487 -0.023 0.000 0.983 474 N HN 0.078 8.392 8.380 0.004 0.068 0.429 475 E N 0.813 120.932 120.200 -0.134 0.000 2.051 475 E HA -0.366 nan 4.350 nan 0.000 0.192 475 E C 2.392 178.834 176.600 -0.264 0.000 0.991 475 E CA 3.429 59.737 56.400 -0.153 0.000 0.799 475 E CB -0.096 29.535 29.700 -0.115 0.000 0.748 475 E HN 0.217 8.516 8.360 -0.101 0.000 0.449 476 E N -1.105 118.833 120.200 -0.437 0.000 2.110 476 E HA -0.282 nan 4.350 nan 0.000 0.193 476 E C 2.444 178.389 176.600 -1.092 0.000 0.988 476 E CA 2.584 58.479 56.400 -0.841 0.000 0.804 476 E CB -0.556 28.326 29.700 -1.363 0.000 0.745 476 E HN -0.271 7.875 8.360 -0.356 0.000 0.458 477 A N -1.119 121.150 122.820 -0.917 0.000 1.930 477 A HA -0.201 nan 4.320 nan 0.000 0.217 477 A C 1.921 179.424 177.584 -0.134 0.000 1.175 477 A CA 3.039 54.777 52.037 -0.499 0.000 0.627 477 A CB -0.827 18.066 19.000 -0.178 0.000 0.815 477 A HN 0.439 8.160 8.150 -0.714 0.000 0.443 478 A N -1.856 120.883 122.820 -0.136 0.000 1.930 478 A HA -0.239 nan 4.320 nan 0.000 0.217 478 A C 2.254 179.824 177.584 -0.024 0.000 1.175 478 A CA 2.932 54.940 52.037 -0.049 0.000 0.627 478 A CB -0.856 18.108 19.000 -0.059 0.000 0.815 478 A HN -0.147 7.813 8.150 -0.192 0.075 0.443 479 E N -1.193 118.965 120.200 -0.069 0.000 2.077 479 E HA -0.264 nan 4.350 nan 0.000 0.193 479 E C 1.889 178.536 176.600 0.077 0.000 0.989 479 E CA 2.802 59.186 56.400 -0.027 0.000 0.800 479 E CB -0.208 29.452 29.700 -0.068 0.000 0.746 479 E HN -0.023 8.249 8.360 -0.146 0.000 0.452 480 W N 0.390 121.668 121.300 -0.036 0.000 2.333 480 W HA -0.375 nan 4.660 nan 0.000 0.316 480 W C 1.866 178.512 176.519 0.211 0.000 1.215 480 W CA 3.334 60.773 57.345 0.157 0.000 1.278 480 W CB -0.033 29.519 29.460 0.153 0.000 1.154 480 W HN 0.121 8.373 8.180 0.120 0.000 0.486 481 D N -1.195 119.375 120.400 0.284 0.000 2.116 481 D HA -0.341 nan 4.640 nan 0.000 0.193 481 D C 3.043 179.361 176.300 0.030 0.000 0.998 481 D CA 3.667 57.761 54.000 0.156 0.000 0.836 481 D CB -0.693 40.182 40.800 0.127 0.000 0.951 481 D HN -0.529 8.039 8.370 0.330 0.000 0.449 482 R N -0.419 120.083 120.500 0.004 0.000 2.120 482 R HA -0.209 nan 4.340 nan 0.000 0.234 482 R C 1.818 178.049 176.300 -0.114 0.000 1.123 482 R CA 2.625 58.697 56.100 -0.047 0.000 0.975 482 R CB 0.088 30.364 30.300 -0.041 0.000 0.866 482 R HN -0.538 7.750 8.270 0.030 0.000 0.446 483 L N -4.736 116.390 121.223 -0.162 0.000 2.592 483 L HA -0.001 nan 4.340 nan 0.000 0.227 483 L C -0.171 176.258 176.870 -0.735 0.000 1.127 483 L CA 0.381 54.999 54.840 -0.371 0.000 0.884 483 L CB 0.814 42.654 42.059 -0.367 0.000 1.065 483 L HN -0.441 7.642 8.230 -0.083 0.098 0.457 484 H N -2.017 116.849 119.070 -0.341 0.000 2.488 484 H HA 0.287 nan 4.556 nan 0.000 0.237 484 H C -2.309 172.914 175.328 -0.175 0.000 1.395 484 H CA -2.929 52.914 56.048 -0.341 0.000 1.491 484 H CB 0.320 29.711 29.762 -0.617 0.000 1.567 484 H HN -0.394 7.573 8.280 -0.180 0.205 0.508 485 P HA -0.061 nan 4.420 nan 0.000 0.268 485 P C -0.633 176.610 177.300 -0.096 0.000 1.204 485 P CA -0.133 62.907 63.100 -0.101 0.000 0.768 485 P CB 0.627 32.236 31.700 -0.151 0.000 0.842 486 V N -2.274 117.610 119.914 -0.051 0.000 2.546 486 V HA 0.136 nan 4.120 nan 0.000 0.284 486 V C -0.299 175.760 176.094 -0.058 0.000 1.050 486 V CA -1.405 60.899 62.300 0.006 0.000 0.981 486 V CB 0.219 32.074 31.823 0.053 0.000 0.990 486 V HN -0.112 8.054 8.190 -0.040 0.000 0.474 487 H N 6.672 125.758 119.070 0.027 0.000 2.878 487 H HA 0.072 nan 4.556 nan 0.000 0.290 487 H C 0.136 175.480 175.328 0.027 0.000 1.065 487 H CA 0.108 56.170 56.048 0.023 0.000 1.477 487 H CB -0.009 29.768 29.762 0.025 0.000 1.484 487 H HN -0.244 8.649 8.280 0.290 -0.439 0.504 488 A N 4.057 126.937 122.820 0.100 0.000 2.466 488 A HA -0.009 nan 4.320 nan 0.000 0.238 488 A C -0.082 177.550 177.584 0.080 0.000 1.074 488 A CA 0.510 52.591 52.037 0.072 0.000 0.774 488 A CB 0.579 19.604 19.000 0.041 0.000 1.015 488 A HN 0.444 8.629 8.150 0.058 0.000 0.498 489 G N 0.374 109.211 108.800 0.062 0.000 2.337 489 G HA2 -0.077 nan 3.960 nan 0.000 0.310 489 G HA3 -0.077 nan 3.960 nan 0.000 0.310 489 G C -2.840 172.088 174.900 0.047 0.000 1.534 489 G CA -0.545 44.587 45.100 0.053 0.000 0.982 489 G HN -0.091 8.233 8.290 0.056 0.000 0.672 490 P HA 0.240 nan 4.420 nan 0.000 0.279 490 P C -0.748 176.573 177.300 0.036 0.000 1.239 490 P CA -0.524 62.597 63.100 0.034 0.000 0.789 490 P CB 0.763 32.479 31.700 0.026 0.000 0.933 491 I N 2.096 122.688 120.570 0.038 0.000 2.416 491 I HA -0.019 nan 4.170 nan 0.000 0.288 491 I C 0.141 176.273 176.117 0.025 0.000 1.051 491 I CA -0.668 60.655 61.300 0.037 0.000 1.375 491 I CB -0.909 37.117 38.000 0.043 0.000 1.407 491 I HN 0.232 8.465 8.210 0.038 0.000 0.516 492 A N 9.595 132.429 122.820 0.024 0.000 2.332 492 A HA 0.287 nan 4.320 nan 0.000 0.258 492 A C -2.065 175.526 177.584 0.011 0.000 1.087 492 A CA -1.565 50.482 52.037 0.017 0.000 0.802 492 A CB -0.646 18.364 19.000 0.017 0.000 1.042 492 A HN 0.213 8.379 8.150 0.028 0.000 0.489 493 P HA -0.141 nan 4.420 nan 0.000 0.266 493 P C 0.511 177.812 177.300 0.002 0.000 1.195 493 P CA 0.659 63.759 63.100 0.000 0.000 0.768 493 P CB 0.244 31.943 31.700 -0.001 0.000 0.838 494 G N 3.513 112.311 108.800 -0.003 0.000 2.490 494 G HA2 -0.167 nan 3.960 nan 0.000 0.214 494 G HA3 -0.167 nan 3.960 nan 0.000 0.214 494 G C -0.736 174.168 174.900 0.008 0.000 1.151 494 G CA -0.206 44.895 45.100 0.001 0.000 0.684 494 G HN 0.546 8.829 8.290 -0.011 0.000 0.518 495 Q N -0.039 119.771 119.800 0.017 0.000 2.364 495 Q HA 0.107 nan 4.340 nan 0.000 0.204 495 Q C -1.318 174.685 176.000 0.005 0.000 1.002 495 Q CA -0.691 55.130 55.803 0.030 0.000 1.012 495 Q CB 1.535 30.305 28.738 0.054 0.000 1.188 495 Q HN -0.285 7.913 8.270 0.016 0.082 0.522 496 M N -3.117 116.496 119.600 0.021 0.000 2.970 496 M HA 0.232 nan 4.480 nan 0.000 0.284 496 M C -1.429 174.957 176.300 0.144 0.000 1.254 496 M CA -1.637 53.679 55.300 0.027 0.000 0.744 496 M CB 2.384 34.913 32.600 -0.118 0.000 1.758 496 M HN -0.093 8.225 8.290 0.047 0.000 0.428 497 R N -0.225 120.422 120.500 0.246 0.000 2.649 497 R HA 0.162 nan 4.340 nan 0.000 0.270 497 R C -0.326 176.180 176.300 0.343 0.000 1.105 497 R CA -0.341 55.927 56.100 0.281 0.000 1.193 497 R CB 0.508 30.981 30.300 0.289 0.000 1.120 497 R HN 0.214 8.622 8.270 0.231 0.000 0.561 498 E N 0.952 121.262 120.200 0.182 0.000 2.290 498 E HA 0.146 nan 4.350 nan 0.000 0.277 498 E C -1.818 174.740 176.600 -0.071 0.000 1.035 498 E CA -2.186 54.252 56.400 0.064 0.000 0.873 498 E CB -0.164 29.601 29.700 0.107 0.000 1.029 498 E HN 0.199 8.656 8.360 0.162 0.000 0.419 499 P HA -0.055 nan 4.420 nan 0.000 0.271 499 P C -0.941 176.219 177.300 -0.232 0.000 1.220 499 P CA -0.225 62.414 63.100 -0.769 0.000 0.768 499 P CB 0.598 31.344 31.700 -1.590 0.000 0.848 500 R N 2.926 123.348 120.500 -0.130 0.000 2.541 500 R HA 0.294 nan 4.340 nan 0.000 0.263 500 R C 1.696 177.946 176.300 -0.084 0.000 1.112 500 R CA -1.425 54.701 56.100 0.044 0.000 1.170 500 R CB 0.747 31.085 30.300 0.063 0.000 1.167 500 R HN 0.182 8.689 8.270 -0.134 -0.317 0.582 501 G N 0.440 109.290 108.800 0.085 0.000 2.442 501 G HA2 -0.347 nan 3.960 nan 0.000 0.219 501 G HA3 -0.347 nan 3.960 nan 0.000 0.219 501 G C 1.206 176.110 174.900 0.007 0.000 1.141 501 G CA 2.234 47.375 45.100 0.069 0.000 0.763 501 G HN 0.466 9.267 8.290 0.247 -0.363 0.554 502 S N -0.701 114.992 115.700 -0.011 0.000 2.419 502 S HA -0.197 nan 4.470 nan 0.000 0.233 502 S C 0.918 175.469 174.600 -0.082 0.000 1.016 502 S CA 3.083 61.262 58.200 -0.036 0.000 0.974 502 S CB -0.408 62.790 63.200 -0.003 0.000 0.786 502 S HN 0.099 8.420 8.310 0.019 0.000 0.492 503 D N 1.782 122.117 120.400 -0.109 0.000 2.120 503 D HA -0.150 nan 4.640 nan 0.000 0.202 503 D C 2.688 178.850 176.300 -0.229 0.000 0.972 503 D CA 3.109 57.050 54.000 -0.098 0.000 0.837 503 D CB 0.050 40.763 40.800 -0.146 0.000 0.989 503 D HN -0.563 7.584 8.370 -0.112 0.156 0.469 504 I N -0.666 119.642 120.570 -0.437 0.000 2.361 504 I HA -0.408 nan 4.170 nan 0.000 0.251 504 I C 0.952 176.637 176.117 -0.719 0.000 1.133 504 I CA 3.385 64.317 61.300 -0.612 0.000 1.413 504 I CB -0.199 37.234 38.000 -0.945 0.000 1.073 504 I HN -0.105 7.839 8.210 -0.442 0.000 0.424 505 A N -4.571 117.855 122.820 -0.656 0.000 2.206 505 A HA -0.029 nan 4.320 nan 0.000 0.211 505 A C 0.189 177.405 177.584 -0.614 0.000 1.158 505 A CA 0.310 51.712 52.037 -1.058 0.000 0.761 505 A CB 0.547 19.281 19.000 -0.442 0.000 0.801 505 A HN -0.059 7.857 8.150 -0.380 0.005 0.473 506 G N -3.157 105.457 108.800 -0.309 0.000 2.148 506 G HA2 -0.287 nan 3.960 nan 0.000 0.254 506 G HA3 -0.287 nan 3.960 nan 0.000 0.254 506 G C 0.912 175.781 174.900 -0.051 0.000 0.981 506 G CA 1.134 46.167 45.100 -0.113 0.000 0.670 506 G HN -0.397 7.493 8.290 -0.303 0.219 0.528 507 T N -4.521 109.998 114.554 -0.059 0.000 3.054 507 T HA 0.020 nan 4.350 nan 0.000 0.259 507 T C 0.755 175.456 174.700 0.002 0.000 1.092 507 T CA 1.173 63.263 62.100 -0.016 0.000 1.121 507 T CB 0.642 69.504 68.868 -0.011 0.000 0.912 507 T HN 0.063 8.197 8.240 -0.103 0.044 0.489 508 T N -0.744 113.815 114.554 0.007 0.000 3.288 508 T HA 0.312 nan 4.350 nan 0.000 0.293 508 T C -1.402 173.336 174.700 0.063 0.000 1.008 508 T CA -1.147 60.972 62.100 0.031 0.000 0.929 508 T CB 0.132 69.022 68.868 0.036 0.000 1.152 508 T HN -0.294 7.941 8.240 -0.008 0.000 0.517 509 S N 0.457 116.194 115.700 0.061 0.000 2.557 509 S HA 0.305 nan 4.470 nan 0.000 0.291 509 S C 0.017 174.623 174.600 0.010 0.000 1.116 509 S CA -0.915 57.342 58.200 0.095 0.000 0.992 509 S CB 2.737 66.098 63.200 0.268 0.000 1.028 509 S HN -0.893 7.376 8.310 0.031 0.060 0.484 510 T N 0.894 115.420 114.554 -0.047 0.000 2.860 510 T HA 0.209 nan 4.350 nan 0.000 0.299 510 T C 1.287 175.918 174.700 -0.116 0.000 1.045 510 T CA -0.246 61.804 62.100 -0.083 0.000 1.071 510 T CB 1.573 70.379 68.868 -0.104 0.000 0.985 510 T HN 0.435 8.925 8.240 -0.052 -0.281 0.537 511 L N 2.172 123.317 121.223 -0.130 0.000 2.081 511 L HA -0.366 nan 4.340 nan 0.000 0.212 511 L C 1.570 178.328 176.870 -0.188 0.000 1.080 511 L CA 3.315 58.047 54.840 -0.180 0.000 0.754 511 L CB -0.533 41.355 42.059 -0.284 0.000 0.893 511 L HN 0.415 8.575 8.230 -0.117 0.000 0.433 512 Q N -2.595 117.097 119.800 -0.179 0.000 2.096 512 Q HA -0.386 nan 4.340 nan 0.000 0.204 512 Q C 2.829 178.671 176.000 -0.263 0.000 0.982 512 Q CA 4.133 59.828 55.803 -0.180 0.000 0.850 512 Q CB -0.760 27.888 28.738 -0.150 0.000 0.901 512 Q HN 0.441 8.608 8.270 -0.162 0.006 0.422 513 E N -0.143 119.841 120.200 -0.359 0.000 2.072 513 E HA -0.331 nan 4.350 nan 0.000 0.190 513 E C 2.486 178.608 176.600 -0.797 0.000 0.982 513 E CA 2.960 58.930 56.400 -0.717 0.000 0.803 513 E CB -0.228 28.976 29.700 -0.827 0.000 0.755 513 E HN -0.293 7.791 8.360 -0.282 0.107 0.453 514 Q N -0.087 119.527 119.800 -0.311 0.000 2.084 514 Q HA -0.308 nan 4.340 nan 0.000 0.202 514 Q C 2.789 178.785 176.000 -0.006 0.000 0.978 514 Q CA 3.314 59.134 55.803 0.029 0.000 0.844 514 Q CB -0.004 28.767 28.738 0.055 0.000 0.898 514 Q HN -0.174 7.950 8.270 -0.244 0.000 0.426 515 I N -0.529 119.992 120.570 -0.081 0.000 2.208 515 I HA -0.555 nan 4.170 nan 0.000 0.245 515 I C 1.892 177.976 176.117 -0.055 0.000 1.097 515 I CA 3.966 65.241 61.300 -0.042 0.000 1.363 515 I CB -0.429 37.543 38.000 -0.047 0.000 1.051 515 I HN 0.457 8.594 8.210 -0.122 0.000 0.413 516 G N -0.591 108.106 108.800 -0.172 0.000 2.418 516 G HA2 -0.280 nan 3.960 nan 0.000 0.217 516 G HA3 -0.280 nan 3.960 nan 0.000 0.217 516 G C 1.742 176.597 174.900 -0.075 0.000 1.158 516 G CA 1.794 46.786 45.100 -0.181 0.000 0.771 516 G HN -0.137 7.942 8.290 -0.247 0.063 0.545 517 W N 1.313 122.598 121.300 -0.024 0.000 2.388 517 W HA -0.182 nan 4.660 nan 0.000 0.294 517 W C 2.061 178.577 176.519 -0.005 0.000 1.212 517 W CA 2.003 59.316 57.345 -0.053 0.000 1.271 517 W CB -0.470 28.936 29.460 -0.090 0.000 1.126 517 W HN -0.024 7.975 8.180 -0.303 0.000 0.535 518 M N -2.079 117.645 119.600 0.207 0.000 2.099 518 M HA -0.204 nan 4.480 nan 0.000 0.262 518 M C 1.884 178.255 176.300 0.118 0.000 1.067 518 M CA 3.936 59.313 55.300 0.129 0.000 1.124 518 M CB 0.657 33.306 32.600 0.081 0.000 1.353 518 M HN -0.212 8.187 8.290 0.181 0.000 0.410 519 T N -3.729 110.886 114.554 0.100 0.000 4.313 519 T HA -0.007 nan 4.350 nan 0.000 0.272 519 T C -0.708 174.069 174.700 0.129 0.000 1.298 519 T CA -0.584 61.565 62.100 0.081 0.000 1.124 519 T CB -2.264 66.627 68.868 0.040 0.000 1.352 519 T HN -0.101 8.082 8.240 0.084 0.107 1.013 520 H N 3.001 122.097 119.070 0.044 0.000 2.806 520 H HA 0.222 nan 4.556 nan 0.000 0.367 520 H C -2.049 173.305 175.328 0.044 0.000 1.136 520 H CA -0.468 55.611 56.048 0.051 0.000 1.178 520 H CB 3.410 33.226 29.762 0.090 0.000 1.718 520 H HN -0.353 7.971 8.280 0.185 0.067 0.540 521 N N 4.396 122.885 118.700 -0.351 0.000 2.444 521 N HA 0.155 nan 4.740 nan 0.000 0.262 521 N C -2.305 173.121 175.510 -0.140 0.000 0.974 521 N CA -2.039 50.914 53.050 -0.162 0.000 0.933 521 N CB 0.750 39.154 38.487 -0.138 0.000 1.137 521 N HN 0.264 8.265 8.380 -0.631 0.000 0.498 522 P HA 0.485 nan 4.420 nan 0.000 0.281 522 P C -1.956 175.524 177.300 0.300 0.000 1.249 522 P CA -1.751 61.431 63.100 0.136 0.000 0.810 522 P CB -0.496 31.264 31.700 0.099 0.000 1.008 523 P HA 0.471 nan 4.420 nan 0.000 0.280 523 P C -1.424 175.963 177.300 0.144 0.000 1.272 523 P CA -1.169 62.075 63.100 0.241 0.000 0.819 523 P CB 1.249 33.046 31.700 0.162 0.000 1.122 524 I N -0.110 120.524 120.570 0.106 0.000 2.310 524 I HA 0.318 nan 4.170 nan 0.000 0.287 524 I C -1.378 174.744 176.117 0.008 0.000 1.073 524 I CA -2.937 58.375 61.300 0.019 0.000 1.216 524 I CB -0.079 37.851 38.000 -0.118 0.000 1.415 524 I HN 0.044 8.346 8.210 0.153 0.000 0.480 525 P HA 0.098 nan 4.420 nan 0.000 0.231 525 P C 0.329 177.554 177.300 -0.125 0.000 1.756 525 P CA -0.647 62.434 63.100 -0.031 0.000 0.990 525 P CB -2.467 29.223 31.700 -0.017 0.000 1.973 526 V N -3.250 116.580 119.914 -0.140 0.000 2.568 526 V HA -0.294 nan 4.120 nan 0.000 0.253 526 V C 1.501 177.469 176.094 -0.209 0.000 1.072 526 V CA 3.655 65.794 62.300 -0.269 0.000 1.084 526 V CB -0.998 30.710 31.823 -0.192 0.000 0.676 526 V HN 0.187 8.293 8.190 -0.047 0.055 0.469 527 G N -1.472 107.272 108.800 -0.094 0.000 2.402 527 G HA2 -0.310 nan 3.960 nan 0.000 0.216 527 G HA3 -0.310 nan 3.960 nan 0.000 0.216 527 G C 0.993 175.831 174.900 -0.103 0.000 1.162 527 G CA 2.302 47.366 45.100 -0.059 0.000 0.777 527 G HN 0.382 8.611 8.290 -0.057 0.027 0.539 528 E N 1.934 122.066 120.200 -0.113 0.000 2.152 528 E HA -0.158 nan 4.350 nan 0.000 0.192 528 E C 2.561 179.055 176.600 -0.177 0.000 0.983 528 E CA 1.875 58.208 56.400 -0.111 0.000 0.818 528 E CB -0.471 29.189 29.700 -0.067 0.000 0.758 528 E HN -0.620 7.592 8.360 -0.101 0.087 0.467 529 I N 0.497 120.893 120.570 -0.290 0.000 2.163 529 I HA -0.479 nan 4.170 nan 0.000 0.240 529 I C 1.599 177.204 176.117 -0.854 0.000 1.081 529 I CA 4.166 65.162 61.300 -0.507 0.000 1.353 529 I CB 0.009 37.597 38.000 -0.687 0.000 1.054 529 I HN 0.126 8.175 8.210 -0.268 0.000 0.407 530 Y N -0.278 119.450 120.300 -0.953 0.000 2.165 530 Y HA -0.517 nan 4.550 nan 0.000 0.286 530 Y C 1.524 177.218 175.900 -0.343 0.000 1.155 530 Y CA 1.573 59.184 58.100 -0.814 0.000 1.164 530 Y CB -0.467 37.707 38.460 -0.478 0.000 0.978 530 Y HN -0.320 7.638 8.280 -0.537 0.000 0.513 531 K N -1.237 119.020 120.400 -0.238 0.000 2.103 531 K HA -0.471 nan 4.320 nan 0.000 0.207 531 K C 2.337 178.896 176.600 -0.068 0.000 1.048 531 K CA 3.618 59.817 56.287 -0.147 0.000 0.930 531 K CB -0.324 32.133 32.500 -0.071 0.000 0.716 531 K HN -0.094 8.044 8.250 -0.188 0.000 0.444 532 R N -1.730 118.730 120.500 -0.067 0.000 2.081 532 R HA -0.333 nan 4.340 nan 0.000 0.235 532 R C 2.664 179.093 176.300 0.216 0.000 1.131 532 R CA 3.411 59.547 56.100 0.060 0.000 0.960 532 R CB -0.317 30.032 30.300 0.083 0.000 0.856 532 R HN -0.588 7.595 8.270 -0.146 0.000 0.436 533 W N -1.775 119.535 121.300 0.015 0.000 2.363 533 W HA -0.167 nan 4.660 nan 0.000 0.296 533 W C 2.566 179.050 176.519 -0.058 0.000 1.212 533 W CA 1.427 58.787 57.345 0.024 0.000 1.260 533 W CB -0.781 28.752 29.460 0.122 0.000 1.131 533 W HN -0.474 7.656 8.180 0.044 0.077 0.530 534 I N -0.241 120.359 120.570 0.051 0.000 2.315 534 I HA -0.508 nan 4.170 nan 0.000 0.248 534 I C 1.891 177.903 176.117 -0.175 0.000 1.117 534 I CA 4.401 65.600 61.300 -0.170 0.000 1.404 534 I CB -0.129 37.627 38.000 -0.407 0.000 1.071 534 I HN 0.030 8.167 8.210 0.003 0.075 0.419 535 I N -0.194 120.327 120.570 -0.082 0.000 2.394 535 I HA -0.407 nan 4.170 nan 0.000 0.251 535 I C 2.151 178.260 176.117 -0.013 0.000 1.136 535 I CA 2.686 63.960 61.300 -0.043 0.000 1.425 535 I CB -1.458 36.558 38.000 0.026 0.000 1.079 535 I HN 0.178 8.367 8.210 -0.036 0.000 0.425 536 L N -0.890 120.348 121.223 0.025 0.000 2.056 536 L HA -0.331 nan 4.340 nan 0.000 0.207 536 L C 2.230 179.093 176.870 -0.011 0.000 1.078 536 L CA 3.327 58.183 54.840 0.027 0.000 0.749 536 L CB -0.667 41.429 42.059 0.061 0.000 0.901 536 L HN 0.011 8.278 8.230 0.062 0.000 0.433 537 G N -1.268 107.513 108.800 -0.032 0.000 2.422 537 G HA2 -0.352 nan 3.960 nan 0.000 0.218 537 G HA3 -0.352 nan 3.960 nan 0.000 0.218 537 G C 1.093 175.917 174.900 -0.126 0.000 1.146 537 G CA 2.018 47.073 45.100 -0.074 0.000 0.769 537 G HN -0.394 7.892 8.290 -0.007 0.000 0.547 538 L N 1.288 122.421 121.223 -0.149 0.000 2.017 538 L HA -0.541 nan 4.340 nan 0.000 0.208 538 L C 2.032 178.868 176.870 -0.057 0.000 1.073 538 L CA 3.234 57.983 54.840 -0.151 0.000 0.745 538 L CB -0.461 41.529 42.059 -0.116 0.000 0.894 538 L HN 0.276 8.416 8.230 -0.150 0.000 0.432 539 N N -1.376 117.311 118.700 -0.021 0.000 2.094 539 N HA -0.399 nan 4.740 nan 0.000 0.191 539 N C 2.101 177.616 175.510 0.010 0.000 1.023 539 N CA 3.649 56.705 53.050 0.010 0.000 0.857 539 N CB -0.256 38.241 38.487 0.016 0.000 1.013 539 N HN -0.218 8.145 8.380 -0.028 0.000 0.426 540 K N 0.336 120.731 120.400 -0.009 0.000 2.009 540 K HA -0.267 nan 4.320 nan 0.000 0.210 540 K C 2.595 179.203 176.600 0.012 0.000 1.049 540 K CA 3.275 59.559 56.287 -0.006 0.000 0.929 540 K CB 0.120 32.607 32.500 -0.022 0.000 0.714 540 K HN -0.526 7.712 8.250 -0.020 0.000 0.440 541 I N -6.040 114.525 120.570 -0.007 0.000 2.761 541 I HA -0.187 nan 4.170 nan 0.000 0.261 541 I C 1.653 177.882 176.117 0.187 0.000 1.198 541 I CA 2.791 64.134 61.300 0.072 0.000 1.482 541 I CB -0.081 37.853 38.000 -0.111 0.000 1.100 541 I HN -0.359 7.813 8.210 -0.063 0.000 0.445 542 V N 1.093 121.070 119.914 0.105 0.000 2.667 542 V HA -0.312 nan 4.120 nan 0.000 0.252 542 V C 1.639 177.810 176.094 0.128 0.000 1.065 542 V CA 3.035 65.421 62.300 0.143 0.000 1.083 542 V CB -0.791 31.095 31.823 0.104 0.000 0.692 542 V HN 0.423 8.423 8.190 0.040 0.214 0.468 543 R N -1.257 119.295 120.500 0.087 0.000 2.254 543 R HA -0.049 nan 4.340 nan 0.000 0.195 543 R C 1.400 177.720 176.300 0.032 0.000 0.957 543 R CA 1.533 57.666 56.100 0.055 0.000 1.024 543 R CB 0.095 30.413 30.300 0.029 0.000 0.952 543 R HN -0.146 8.165 8.270 0.068 0.000 0.484 544 M N -0.658 118.967 119.600 0.040 0.000 2.288 544 M HA -0.154 nan 4.480 nan 0.000 0.266 544 M C -0.887 175.273 176.300 -0.233 0.000 1.072 544 M CA 1.706 56.943 55.300 -0.106 0.000 1.132 544 M CB 0.940 33.457 32.600 -0.138 0.000 1.386 544 M HN -0.545 7.651 8.290 0.098 0.153 0.432 545 Y N 0.000 120.325 120.300 0.041 0.000 2.660 545 Y HA 0.000 nan 4.550 nan 0.000 0.201 545 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 545 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 545 Y HN 0.000 8.429 8.280 0.297 0.029 0.758