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_C 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 0.000 177.304 177.300 0.006 0.000 1.155 401 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 401 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 402 I N 0.351 120.930 120.570 0.014 0.000 2.389 402 I HA 0.627 nan 4.170 nan 0.000 0.288 402 I C -0.722 175.389 176.117 -0.010 0.000 0.999 402 I CA -0.902 60.411 61.300 0.023 0.000 1.129 402 I CB 1.688 39.718 38.000 0.050 0.000 1.288 402 I HN -0.079 8.028 8.210 0.001 0.103 0.444 403 V N 3.039 122.940 119.914 -0.021 0.000 3.113 403 V HA 0.629 nan 4.120 nan 0.000 0.316 403 V C -2.170 173.913 176.094 -0.018 0.000 1.125 403 V CA -3.302 58.981 62.300 -0.027 0.000 1.026 403 V CB 3.803 35.600 31.823 -0.044 0.000 1.080 403 V HN 0.945 9.123 8.190 -0.019 0.000 0.444 404 Q N 0.700 120.489 119.800 -0.018 0.000 2.296 404 Q HA 0.407 nan 4.340 nan 0.000 0.257 404 Q C -0.830 175.160 176.000 -0.016 0.000 0.942 404 Q CA -0.672 55.122 55.803 -0.014 0.000 0.939 404 Q CB 0.230 28.960 28.738 -0.013 0.000 1.198 404 Q HN 0.288 8.545 8.270 -0.022 0.000 0.429 405 N N 4.273 122.965 118.700 -0.014 0.000 2.447 405 N HA 0.017 nan 4.740 nan 0.000 0.271 405 N C 0.221 175.723 175.510 -0.013 0.000 1.226 405 N CA -1.459 51.582 53.050 -0.015 0.000 0.980 405 N CB 0.780 39.260 38.487 -0.013 0.000 1.206 405 N HN 0.306 8.680 8.380 -0.011 0.000 0.558 406 L N -0.498 120.717 121.223 -0.013 0.000 2.450 406 L HA -0.065 nan 4.340 nan 0.000 0.256 406 L C -0.119 176.746 176.870 -0.010 0.000 1.374 406 L CA 0.799 55.632 54.840 -0.011 0.000 1.210 406 L CB -1.658 40.395 42.059 -0.011 0.000 1.394 406 L HN 0.093 8.314 8.230 -0.015 0.000 0.438 407 Q N 2.105 121.900 119.800 -0.009 0.000 1.478 407 Q HA -0.066 nan 4.340 nan 0.000 0.141 407 Q C 0.196 176.191 176.000 -0.008 0.000 0.650 407 Q CA 0.291 56.089 55.803 -0.008 0.000 0.664 407 Q CB 1.395 30.129 28.738 -0.008 0.000 1.095 407 Q HN 0.583 8.810 8.270 -0.010 0.037 0.333 408 G N -0.805 107.990 108.800 -0.008 0.000 2.380 408 G HA2 -0.332 nan 3.960 nan 0.000 0.197 408 G HA3 -0.332 nan 3.960 nan 0.000 0.197 408 G C -1.050 173.845 174.900 -0.008 0.000 1.001 408 G CA -0.203 44.892 45.100 -0.008 0.000 0.668 408 G HN -0.316 8.151 8.290 -0.009 -0.183 0.483 409 Q N 1.247 121.043 119.800 -0.007 0.000 2.306 409 Q HA 0.158 nan 4.340 nan 0.000 0.241 409 Q C -1.017 174.982 176.000 -0.002 0.000 0.948 409 Q CA -0.592 55.208 55.803 -0.005 0.000 0.886 409 Q CB 1.171 29.907 28.738 -0.004 0.000 1.227 409 Q HN -0.354 8.078 8.270 -0.007 -0.166 0.457 410 M N 2.286 121.887 119.600 0.003 0.000 2.156 410 M HA 0.267 nan 4.480 nan 0.000 0.345 410 M C -0.265 176.045 176.300 0.017 0.000 1.398 410 M CA -1.030 54.275 55.300 0.009 0.000 1.148 410 M CB -1.343 31.266 32.600 0.014 0.000 1.663 410 M HN 0.285 8.576 8.290 0.002 0.000 0.464 411 V N -1.983 117.940 119.914 0.016 0.000 2.919 411 V HA 0.566 nan 4.120 nan 0.000 0.316 411 V C -1.654 174.470 176.094 0.050 0.000 1.077 411 V CA -3.868 58.450 62.300 0.030 0.000 0.977 411 V CB 3.097 34.927 31.823 0.011 0.000 1.039 411 V HN 0.892 9.085 8.190 0.005 0.000 0.441 412 H N 3.496 122.557 119.070 -0.016 0.000 2.629 412 H HA 0.455 nan 4.556 nan 0.000 0.357 412 H C -1.289 174.028 175.328 -0.017 0.000 1.121 412 H CA 0.639 56.677 56.048 -0.017 0.000 1.406 412 H CB 0.859 30.610 29.762 -0.018 0.000 1.456 412 H HN 0.237 8.606 8.280 0.148 0.000 0.579 413 Q N 6.672 125.971 119.800 -0.835 0.000 2.315 413 Q HA 0.184 nan 4.340 nan 0.000 0.273 413 Q C -2.351 173.210 176.000 -0.733 0.000 1.053 413 Q CA -1.434 53.970 55.803 -0.666 0.000 0.817 413 Q CB 3.714 32.284 28.738 -0.280 0.000 1.326 413 Q HN 0.500 8.420 8.270 -0.583 0.000 0.423 414 A N 3.528 126.086 122.820 -0.436 0.000 2.466 414 A HA 0.091 nan 4.320 nan 0.000 0.238 414 A C -0.188 177.342 177.584 -0.089 0.000 1.074 414 A CA -0.104 51.847 52.037 -0.143 0.000 0.774 414 A CB 0.518 19.496 19.000 -0.037 0.000 1.015 414 A HN 0.231 8.179 8.150 -0.337 0.000 0.498 415 I N -0.180 120.376 120.570 -0.024 0.000 2.618 415 I HA -0.095 nan 4.170 nan 0.000 0.284 415 I C 0.147 176.248 176.117 -0.026 0.000 1.146 415 I CA 0.444 61.725 61.300 -0.032 0.000 1.425 415 I CB 1.167 39.156 38.000 -0.017 0.000 1.383 415 I HN 0.272 8.493 8.210 0.019 0.000 0.562 416 S N 8.822 124.501 115.700 -0.035 0.000 2.525 416 S HA 0.118 nan 4.470 nan 0.000 0.285 416 S C -0.551 174.047 174.600 -0.004 0.000 1.283 416 S CA -2.506 55.680 58.200 -0.023 0.000 1.072 416 S CB 1.060 64.243 63.200 -0.027 0.000 0.867 416 S HN 0.154 8.435 8.310 -0.048 0.000 0.492 417 P HA -0.160 nan 4.420 nan 0.000 0.220 417 P C 1.196 178.510 177.300 0.023 0.000 1.148 417 P CA 2.074 65.185 63.100 0.018 0.000 0.803 417 P CB 0.151 31.860 31.700 0.015 0.000 0.782 418 R N -3.417 117.091 120.500 0.013 0.000 2.115 418 R HA -0.165 nan 4.340 nan 0.000 0.226 418 R C 2.044 178.358 176.300 0.025 0.000 1.100 418 R CA 3.753 59.863 56.100 0.015 0.000 0.980 418 R CB -0.099 30.205 30.300 0.006 0.000 0.875 418 R HN -0.288 7.969 8.270 0.005 0.017 0.445 419 T N 3.741 118.305 114.554 0.017 0.000 2.821 419 T HA -0.182 nan 4.350 nan 0.000 0.267 419 T C 1.977 176.717 174.700 0.066 0.000 1.046 419 T CA 4.622 66.734 62.100 0.020 0.000 1.139 419 T CB -0.541 68.314 68.868 -0.021 0.000 0.871 419 T HN -0.603 7.640 8.240 0.005 0.000 0.454 420 L N 1.264 122.528 121.223 0.067 0.000 2.017 420 L HA -0.505 nan 4.340 nan 0.000 0.208 420 L C 1.623 178.586 176.870 0.155 0.000 1.073 420 L CA 3.709 58.626 54.840 0.129 0.000 0.745 420 L CB -0.309 41.806 42.059 0.094 0.000 0.894 420 L HN 0.164 8.416 8.230 0.038 0.000 0.432 421 N N -1.019 117.734 118.700 0.088 0.000 2.223 421 N HA -0.324 nan 4.740 nan 0.000 0.185 421 N C 2.118 177.660 175.510 0.054 0.000 1.016 421 N CA 3.419 56.503 53.050 0.058 0.000 0.863 421 N CB -0.282 38.224 38.487 0.032 0.000 0.983 421 N HN 0.207 8.517 8.380 0.066 0.110 0.429 422 A N 0.862 123.727 122.820 0.075 0.000 1.902 422 A HA -0.210 nan 4.320 nan 0.000 0.217 422 A C 1.592 179.253 177.584 0.128 0.000 1.181 422 A CA 3.158 55.241 52.037 0.076 0.000 0.623 422 A CB -0.871 18.173 19.000 0.073 0.000 0.818 422 A HN 0.328 8.414 8.150 0.073 0.107 0.443 423 W N -0.615 120.673 121.300 -0.020 0.000 2.333 423 W HA -0.483 nan 4.660 nan 0.000 0.316 423 W C 1.547 178.055 176.519 -0.018 0.000 1.215 423 W CA 3.241 60.582 57.345 -0.006 0.000 1.278 423 W CB 0.476 29.945 29.460 0.015 0.000 1.154 423 W HN -0.214 8.149 8.180 0.305 0.000 0.486 424 V N -0.166 119.669 119.914 -0.132 0.000 2.324 424 V HA -0.658 nan 4.120 nan 0.000 0.250 424 V C 2.490 178.426 176.094 -0.265 0.000 1.060 424 V CA 4.935 67.081 62.300 -0.257 0.000 1.042 424 V CB -1.132 30.649 31.823 -0.070 0.000 0.650 424 V HN 0.223 8.486 8.190 0.122 0.000 0.450 425 K N -1.141 119.168 120.400 -0.152 0.000 2.026 425 K HA -0.299 nan 4.320 nan 0.000 0.208 425 K C 2.209 178.697 176.600 -0.187 0.000 1.048 425 K CA 2.796 59.005 56.287 -0.131 0.000 0.929 425 K CB -0.640 31.822 32.500 -0.063 0.000 0.713 425 K HN -0.104 8.097 8.250 -0.082 0.000 0.439 426 V N 0.500 120.288 119.914 -0.210 0.000 2.287 426 V HA -0.359 nan 4.120 nan 0.000 0.248 426 V C 2.069 177.915 176.094 -0.412 0.000 1.053 426 V CA 4.769 66.927 62.300 -0.237 0.000 1.027 426 V CB -0.503 31.235 31.823 -0.141 0.000 0.646 426 V HN -0.041 8.054 8.190 -0.158 0.000 0.447 427 V N -1.732 117.771 119.914 -0.684 0.000 2.667 427 V HA -0.441 nan 4.120 nan 0.000 0.252 427 V C 1.962 177.750 176.094 -0.511 0.000 1.065 427 V CA 3.856 65.648 62.300 -0.847 0.000 1.083 427 V CB -1.199 29.901 31.823 -1.204 0.000 0.692 427 V HN -0.060 7.659 8.190 -0.785 0.000 0.468 428 E N -0.685 119.311 120.200 -0.339 0.000 2.047 428 E HA -0.300 nan 4.350 nan 0.000 0.191 428 E C 2.228 178.746 176.600 -0.138 0.000 0.987 428 E CA 2.803 59.094 56.400 -0.183 0.000 0.799 428 E CB 0.049 29.666 29.700 -0.139 0.000 0.752 428 E HN -0.022 8.017 8.360 -0.364 0.103 0.449 429 E N -1.536 118.575 120.200 -0.149 0.000 2.057 429 E HA -0.122 nan 4.350 nan 0.000 0.190 429 E C 1.914 178.454 176.600 -0.099 0.000 0.969 429 E CA 1.914 58.255 56.400 -0.099 0.000 0.812 429 E CB 0.512 30.162 29.700 -0.082 0.000 0.777 429 E HN -0.165 8.086 8.360 -0.183 0.000 0.455 430 K N -3.190 117.123 120.400 -0.145 0.000 2.305 430 K HA -0.063 nan 4.320 nan 0.000 0.199 430 K C -0.876 175.623 176.600 -0.168 0.000 1.047 430 K CA -0.266 55.944 56.287 -0.129 0.000 0.976 430 K CB 0.309 32.731 32.500 -0.129 0.000 0.765 430 K HN -0.068 8.073 8.250 -0.182 0.000 0.474 431 A N -1.255 121.395 122.820 -0.284 0.000 6.484 431 A HA -0.312 nan 4.320 nan 0.000 0.261 431 A C -0.373 176.799 177.584 -0.687 0.000 2.084 431 A CA 0.925 52.685 52.037 -0.462 0.000 0.721 431 A CB -0.617 18.333 19.000 -0.083 0.000 1.059 431 A HN -0.883 7.047 8.150 -0.284 0.049 0.382 432 F N 0.653 120.052 119.950 -0.918 0.000 2.659 432 F HA 0.007 nan 4.527 nan 0.000 0.360 432 F C -0.724 174.782 175.800 -0.490 0.000 1.218 432 F CA -0.674 56.823 58.000 -0.838 0.000 1.317 432 F CB -1.598 36.733 39.000 -1.116 0.000 1.697 432 F HN 0.009 7.514 8.300 -1.326 0.000 0.637 433 S N 1.277 116.924 115.700 -0.088 0.000 2.745 433 S HA 0.515 nan 4.470 nan 0.000 0.292 433 S C -0.580 174.056 174.600 0.060 0.000 1.133 433 S CA -2.737 55.490 58.200 0.044 0.000 0.998 433 S CB 1.246 64.468 63.200 0.038 0.000 1.087 433 S HN -0.201 7.971 8.310 -0.149 0.050 0.551 434 P HA -0.206 nan 4.420 nan 0.000 0.218 434 P C 1.012 178.352 177.300 0.067 0.000 1.146 434 P CA 2.648 65.789 63.100 0.068 0.000 0.813 434 P CB -0.060 31.675 31.700 0.059 0.000 0.778 435 E N -1.909 118.324 120.200 0.055 0.000 2.347 435 E HA -0.192 nan 4.350 nan 0.000 0.196 435 E C 1.949 178.601 176.600 0.087 0.000 1.008 435 E CA 2.291 58.725 56.400 0.056 0.000 0.852 435 E CB -0.305 29.415 29.700 0.033 0.000 0.783 435 E HN -0.562 7.776 8.360 0.045 0.049 0.505 436 V N -0.334 119.639 119.914 0.098 0.000 2.809 436 V HA -0.258 nan 4.120 nan 0.000 0.256 436 V C 1.413 177.685 176.094 0.296 0.000 1.080 436 V CA 3.775 66.187 62.300 0.187 0.000 1.102 436 V CB -0.843 31.062 31.823 0.136 0.000 0.705 436 V HN 0.317 8.387 8.190 0.069 0.162 0.475 437 I N -0.856 119.829 120.570 0.192 0.000 2.235 437 I HA -0.155 nan 4.170 nan 0.000 0.241 437 I C -1.341 174.879 176.117 0.171 0.000 1.085 437 I CA 5.858 67.261 61.300 0.172 0.000 1.378 437 I CB -2.625 35.435 38.000 0.100 0.000 1.076 437 I HN -0.792 7.466 8.210 0.142 0.037 0.415 438 P HA -0.220 nan 4.420 nan 0.000 0.216 438 P C 1.581 178.942 177.300 0.102 0.000 1.150 438 P CA 2.842 65.998 63.100 0.094 0.000 0.837 438 P CB -0.357 31.385 31.700 0.069 0.000 0.786 439 M N -2.332 117.359 119.600 0.151 0.000 2.067 439 M HA -0.293 nan 4.480 nan 0.000 0.260 439 M C 1.947 178.338 176.300 0.151 0.000 1.069 439 M CA 2.109 57.512 55.300 0.172 0.000 1.117 439 M CB -0.915 31.836 32.600 0.251 0.000 1.334 439 M HN -0.809 7.573 8.290 0.161 0.005 0.407 440 F N 0.539 120.517 119.950 0.046 0.000 2.095 440 F HA -0.478 nan 4.527 nan 0.000 0.298 440 F C 2.029 177.698 175.800 -0.218 0.000 1.104 440 F CA 4.312 62.153 58.000 -0.265 0.000 1.232 440 F CB -0.051 38.745 39.000 -0.340 0.000 0.987 440 F HN -0.067 8.485 8.300 0.420 0.000 0.475 441 S N 0.398 116.103 115.700 0.010 0.000 2.368 441 S HA -0.405 nan 4.470 nan 0.000 0.225 441 S C 2.403 176.916 174.600 -0.145 0.000 1.030 441 S CA 4.209 62.368 58.200 -0.068 0.000 0.999 441 S CB -0.558 62.661 63.200 0.031 0.000 0.844 441 S HN -0.087 8.330 8.310 0.178 0.000 0.459 442 A N 1.304 124.071 122.820 -0.090 0.000 1.969 442 A HA -0.124 nan 4.320 nan 0.000 0.218 442 A C 1.846 179.352 177.584 -0.130 0.000 1.169 442 A CA 2.652 54.642 52.037 -0.079 0.000 0.635 442 A CB -0.418 18.566 19.000 -0.025 0.000 0.810 442 A HN -0.250 7.808 8.150 -0.035 0.071 0.445 443 L N -4.205 116.896 121.223 -0.203 0.000 2.592 443 L HA 0.010 nan 4.340 nan 0.000 0.227 443 L C 0.591 177.240 176.870 -0.369 0.000 1.127 443 L CA 1.104 55.804 54.840 -0.234 0.000 0.884 443 L CB 0.004 41.952 42.059 -0.184 0.000 1.065 443 L HN -0.013 7.978 8.230 -0.217 0.109 0.457 444 S N -2.779 112.648 115.700 -0.454 0.000 2.730 444 S HA 0.117 nan 4.470 nan 0.000 0.244 444 S C -0.296 174.132 174.600 -0.288 0.000 1.022 444 S CA -0.757 57.147 58.200 -0.493 0.000 1.014 444 S CB 1.306 63.978 63.200 -0.880 0.000 0.963 444 S HN -0.464 7.420 8.310 -0.409 0.180 0.540 445 E N 2.966 123.043 120.200 -0.204 0.000 2.415 445 E HA -0.171 nan 4.350 nan 0.000 0.260 445 E C 0.044 176.580 176.600 -0.106 0.000 1.016 445 E CA 1.666 57.987 56.400 -0.131 0.000 0.924 445 E CB -0.323 29.319 29.700 -0.096 0.000 0.961 445 E HN -0.823 7.413 8.360 -0.206 0.000 0.459 446 G N 2.315 111.064 108.800 -0.084 0.000 2.159 446 G HA2 -0.306 nan 3.960 nan 0.000 0.256 446 G HA3 -0.306 nan 3.960 nan 0.000 0.256 446 G C -0.662 174.207 174.900 -0.052 0.000 0.977 446 G CA -0.069 44.997 45.100 -0.057 0.000 0.652 446 G HN 0.337 8.576 8.290 -0.084 0.000 0.531 447 A N 1.528 124.298 122.820 -0.084 0.000 2.425 447 A HA 0.322 nan 4.320 nan 0.000 0.249 447 A C -0.508 177.061 177.584 -0.025 0.000 1.084 447 A CA -0.155 51.839 52.037 -0.071 0.000 0.781 447 A CB 0.576 19.489 19.000 -0.146 0.000 1.019 447 A HN -0.410 7.621 8.150 -0.117 0.049 0.490 448 T N -0.403 114.163 114.554 0.020 0.000 2.828 448 T HA 0.375 nan 4.350 nan 0.000 0.290 448 T C -0.120 174.618 174.700 0.062 0.000 1.019 448 T CA -2.048 60.076 62.100 0.040 0.000 1.031 448 T CB -0.564 68.333 68.868 0.047 0.000 1.001 448 T HN -0.200 8.317 8.240 0.035 -0.256 0.531 449 P HA -0.345 nan 4.420 nan 0.000 0.216 449 P C 1.098 178.505 177.300 0.179 0.000 1.154 449 P CA 3.242 66.470 63.100 0.214 0.000 0.865 449 P CB 0.098 31.831 31.700 0.055 0.000 0.789 450 Q N -2.487 117.366 119.800 0.089 0.000 2.084 450 Q HA -0.408 nan 4.340 nan 0.000 0.202 450 Q C 2.061 178.107 176.000 0.077 0.000 0.978 450 Q CA 3.373 59.220 55.803 0.073 0.000 0.844 450 Q CB -0.233 28.523 28.738 0.030 0.000 0.898 450 Q HN -0.098 8.516 8.270 0.058 -0.309 0.426 451 D N 0.524 120.960 120.400 0.060 0.000 2.117 451 D HA -0.255 nan 4.640 nan 0.000 0.197 451 D C 2.625 178.923 176.300 -0.004 0.000 0.987 451 D CA 3.351 57.367 54.000 0.026 0.000 0.829 451 D CB -0.251 40.550 40.800 0.001 0.000 0.961 451 D HN -0.353 7.967 8.370 0.061 0.087 0.460 452 L N -0.748 120.481 121.223 0.009 0.000 2.083 452 L HA -0.440 nan 4.340 nan 0.000 0.209 452 L C 2.209 179.124 176.870 0.074 0.000 1.083 452 L CA 3.228 58.065 54.840 -0.005 0.000 0.752 452 L CB -0.385 41.634 42.059 -0.066 0.000 0.899 452 L HN 0.342 8.595 8.230 0.038 0.000 0.433 453 N N -0.909 117.879 118.700 0.145 0.000 2.270 453 N HA -0.180 nan 4.740 nan 0.000 0.181 453 N C 2.467 178.054 175.510 0.130 0.000 1.016 453 N CA 3.229 56.378 53.050 0.166 0.000 0.870 453 N CB -0.404 38.194 38.487 0.186 0.000 0.979 453 N HN 0.187 8.673 8.380 0.176 0.000 0.431 454 T N 4.047 118.662 114.554 0.101 0.000 2.746 454 T HA -0.289 nan 4.350 nan 0.000 0.267 454 T C 1.945 176.720 174.700 0.126 0.000 1.039 454 T CA 4.714 66.872 62.100 0.097 0.000 1.142 454 T CB -0.419 68.491 68.868 0.069 0.000 0.866 454 T HN 0.180 8.393 8.240 0.089 0.080 0.444 455 M N 0.652 120.306 119.600 0.090 0.000 2.159 455 M HA -0.431 nan 4.480 nan 0.000 0.263 455 M C 2.180 178.689 176.300 0.349 0.000 1.063 455 M CA 4.277 59.642 55.300 0.108 0.000 1.110 455 M CB -0.217 32.255 32.600 -0.213 0.000 1.374 455 M HN -0.217 8.096 8.290 0.039 0.000 0.411 456 L N -1.322 120.064 121.223 0.271 0.000 2.072 456 L HA -0.363 nan 4.340 nan 0.000 0.205 456 L C 2.466 179.497 176.870 0.269 0.000 1.079 456 L CA 2.876 57.897 54.840 0.302 0.000 0.752 456 L CB -0.598 41.563 42.059 0.171 0.000 0.906 456 L HN -0.116 8.225 8.230 0.185 0.000 0.436 457 N N -1.580 117.242 118.700 0.203 0.000 2.515 457 N HA -0.119 nan 4.740 nan 0.000 0.185 457 N C 1.325 176.931 175.510 0.161 0.000 1.109 457 N CA 2.403 55.551 53.050 0.162 0.000 0.903 457 N CB -0.323 38.239 38.487 0.126 0.000 0.969 457 N HN 0.105 8.596 8.380 0.185 0.000 0.450 458 T N 0.100 114.776 114.554 0.203 0.000 3.088 458 T HA 0.013 nan 4.350 nan 0.000 0.259 458 T C -0.200 174.589 174.700 0.149 0.000 1.122 458 T CA 0.625 62.830 62.100 0.175 0.000 1.095 458 T CB 0.438 69.431 68.868 0.208 0.000 0.930 458 T HN -0.501 7.840 8.240 0.245 0.046 0.508 459 V N 3.824 123.850 119.914 0.188 0.000 2.421 459 V HA -0.057 nan 4.120 nan 0.000 0.271 459 V C 0.275 176.441 176.094 0.120 0.000 1.031 459 V CA 0.379 62.750 62.300 0.119 0.000 1.032 459 V CB -0.736 31.215 31.823 0.214 0.000 1.009 459 V HN -0.628 7.553 8.190 0.256 0.163 0.477 460 G N 5.126 113.971 108.800 0.074 0.000 2.395 460 G HA2 0.193 nan 3.960 nan 0.000 0.283 460 G HA3 0.193 nan 3.960 nan 0.000 0.283 460 G C -0.582 174.386 174.900 0.113 0.000 1.178 460 G CA -0.211 44.936 45.100 0.079 0.000 0.837 460 G HN 0.123 8.428 8.290 0.026 0.000 0.518 461 G N 3.124 111.980 108.800 0.094 0.000 2.562 461 G HA2 -0.268 nan 3.960 nan 0.000 0.250 461 G HA3 -0.268 nan 3.960 nan 0.000 0.250 461 G C -0.454 174.569 174.900 0.205 0.000 1.269 461 G CA -0.480 44.662 45.100 0.070 0.000 0.919 461 G HN -0.092 8.247 8.290 0.082 0.000 0.574 462 H N -1.658 117.491 119.070 0.133 0.000 2.690 462 H HA -0.302 nan 4.556 nan 0.000 0.309 462 H C 0.860 176.293 175.328 0.175 0.000 1.138 462 H CA 0.334 56.515 56.048 0.221 0.000 1.142 462 H CB -1.070 28.921 29.762 0.382 0.000 1.410 462 H HN 0.321 8.507 8.280 -0.157 0.000 0.409 463 Q N 0.009 119.926 119.800 0.194 0.000 2.077 463 Q HA -0.310 nan 4.340 nan 0.000 0.206 463 Q C 1.765 177.832 176.000 0.112 0.000 0.989 463 Q CA 2.918 58.800 55.803 0.131 0.000 0.853 463 Q CB -0.100 28.687 28.738 0.083 0.000 0.907 463 Q HN 0.419 8.747 8.270 0.144 0.028 0.418 464 A N -2.369 120.519 122.820 0.112 0.000 1.902 464 A HA -0.249 nan 4.320 nan 0.000 0.217 464 A C 1.772 179.402 177.584 0.075 0.000 1.181 464 A CA 2.676 54.761 52.037 0.080 0.000 0.623 464 A CB -1.258 17.782 19.000 0.068 0.000 0.818 464 A HN 0.246 8.470 8.150 0.123 0.000 0.443 465 A N -1.635 121.261 122.820 0.126 0.000 1.898 465 A HA -0.256 nan 4.320 nan 0.000 0.216 465 A C 2.079 179.616 177.584 -0.079 0.000 1.181 465 A CA 2.845 54.904 52.037 0.036 0.000 0.620 465 A CB -0.790 18.256 19.000 0.078 0.000 0.819 465 A HN 0.064 8.342 8.150 0.213 0.000 0.442 466 M N -1.842 117.752 119.600 -0.010 0.000 2.229 466 M HA -0.303 nan 4.480 nan 0.000 0.264 466 M C 2.388 178.688 176.300 -0.000 0.000 1.063 466 M CA 1.187 56.479 55.300 -0.014 0.000 1.114 466 M CB -1.473 31.174 32.600 0.078 0.000 1.387 466 M HN -0.212 8.129 8.290 0.085 0.000 0.420 467 Q N 0.340 120.152 119.800 0.019 0.000 2.119 467 Q HA -0.295 nan 4.340 nan 0.000 0.201 467 Q C 2.435 178.434 176.000 -0.002 0.000 0.972 467 Q CA 3.203 59.015 55.803 0.016 0.000 0.847 467 Q CB -0.062 28.691 28.738 0.024 0.000 0.903 467 Q HN -0.094 8.198 8.270 0.037 0.000 0.433 468 M N 0.347 119.937 119.600 -0.016 0.000 2.099 468 M HA -0.344 nan 4.480 nan 0.000 0.262 468 M C 2.128 178.399 176.300 -0.047 0.000 1.067 468 M CA 3.883 59.166 55.300 -0.029 0.000 1.124 468 M CB 0.196 32.777 32.600 -0.032 0.000 1.353 468 M HN -0.468 7.737 8.290 -0.011 0.079 0.410 469 L N -0.671 120.505 121.223 -0.079 0.000 2.046 469 L HA -0.377 nan 4.340 nan 0.000 0.208 469 L C 1.142 177.995 176.870 -0.029 0.000 1.077 469 L CA 3.703 58.489 54.840 -0.089 0.000 0.747 469 L CB -0.472 41.492 42.059 -0.159 0.000 0.896 469 L HN 0.216 8.386 8.230 -0.100 0.000 0.432 470 K N -0.950 119.447 120.400 -0.005 0.000 2.032 470 K HA -0.462 nan 4.320 nan 0.000 0.209 470 K C 2.028 178.639 176.600 0.020 0.000 1.048 470 K CA 3.652 59.958 56.287 0.031 0.000 0.927 470 K CB -0.398 32.123 32.500 0.035 0.000 0.712 470 K HN -0.195 8.045 8.250 -0.016 0.000 0.441 471 E N -1.406 118.794 120.200 -0.000 0.000 2.058 471 E HA -0.285 nan 4.350 nan 0.000 0.194 471 E C 2.523 179.106 176.600 -0.029 0.000 0.997 471 E CA 2.819 59.211 56.400 -0.013 0.000 0.801 471 E CB -0.384 29.307 29.700 -0.016 0.000 0.746 471 E HN -0.350 8.009 8.360 -0.003 0.000 0.450 472 T N 2.728 117.264 114.554 -0.029 0.000 2.720 472 T HA -0.254 nan 4.350 nan 0.000 0.268 472 T C 2.241 176.908 174.700 -0.055 0.000 1.037 472 T CA 5.052 67.126 62.100 -0.043 0.000 1.144 472 T CB -0.509 68.338 68.868 -0.035 0.000 0.864 472 T HN -0.422 7.803 8.240 -0.026 0.000 0.444 473 I N 1.309 121.885 120.570 0.011 0.000 2.226 473 I HA -0.651 nan 4.170 nan 0.000 0.245 473 I C 1.283 177.365 176.117 -0.059 0.000 1.100 473 I CA 4.640 65.990 61.300 0.083 0.000 1.374 473 I CB -0.333 37.827 38.000 0.266 0.000 1.057 473 I HN 0.133 8.358 8.210 0.025 0.000 0.413 474 N N -0.090 118.587 118.700 -0.039 0.000 2.223 474 N HA -0.364 nan 4.740 nan 0.000 0.185 474 N C 2.497 177.928 175.510 -0.132 0.000 1.016 474 N CA 3.314 56.323 53.050 -0.069 0.000 0.863 474 N CB -0.160 38.309 38.487 -0.029 0.000 0.983 474 N HN 0.063 8.370 8.380 -0.005 0.070 0.429 475 E N 0.814 120.930 120.200 -0.139 0.000 2.047 475 E HA -0.362 nan 4.350 nan 0.000 0.191 475 E C 2.392 178.833 176.600 -0.266 0.000 0.987 475 E CA 3.425 59.732 56.400 -0.155 0.000 0.799 475 E CB -0.092 29.538 29.700 -0.117 0.000 0.752 475 E HN 0.199 8.495 8.360 -0.107 0.000 0.449 476 E N -1.099 118.835 120.200 -0.443 0.000 2.110 476 E HA -0.276 nan 4.350 nan 0.000 0.193 476 E C 2.440 178.385 176.600 -1.091 0.000 0.988 476 E CA 2.572 58.466 56.400 -0.844 0.000 0.804 476 E CB -0.545 28.331 29.700 -1.373 0.000 0.745 476 E HN -0.255 7.887 8.360 -0.363 0.000 0.458 477 A N -1.130 121.135 122.820 -0.925 0.000 1.930 477 A HA -0.197 nan 4.320 nan 0.000 0.217 477 A C 1.915 179.418 177.584 -0.135 0.000 1.175 477 A CA 3.033 54.765 52.037 -0.508 0.000 0.627 477 A CB -0.823 18.063 19.000 -0.190 0.000 0.815 477 A HN 0.433 8.146 8.150 -0.728 0.000 0.443 478 A N -1.820 120.918 122.820 -0.136 0.000 1.930 478 A HA -0.243 nan 4.320 nan 0.000 0.217 478 A C 2.250 179.822 177.584 -0.020 0.000 1.175 478 A CA 2.943 54.951 52.037 -0.048 0.000 0.627 478 A CB -0.865 18.100 19.000 -0.058 0.000 0.815 478 A HN -0.166 7.793 8.150 -0.194 0.075 0.443 479 E N -1.205 118.956 120.200 -0.064 0.000 2.077 479 E HA -0.269 nan 4.350 nan 0.000 0.193 479 E C 1.902 178.554 176.600 0.087 0.000 0.989 479 E CA 2.811 59.199 56.400 -0.020 0.000 0.800 479 E CB -0.214 29.450 29.700 -0.061 0.000 0.746 479 E HN -0.057 8.217 8.360 -0.143 0.000 0.452 480 W N 0.350 121.633 121.300 -0.028 0.000 2.333 480 W HA -0.372 nan 4.660 nan 0.000 0.316 480 W C 1.860 178.510 176.519 0.219 0.000 1.215 480 W CA 3.318 60.761 57.345 0.163 0.000 1.278 480 W CB -0.028 29.529 29.460 0.161 0.000 1.154 480 W HN 0.100 8.358 8.180 0.130 0.000 0.486 481 D N -1.121 119.457 120.400 0.296 0.000 2.116 481 D HA -0.345 nan 4.640 nan 0.000 0.193 481 D C 3.041 179.365 176.300 0.041 0.000 0.998 481 D CA 3.665 57.766 54.000 0.168 0.000 0.836 481 D CB -0.683 40.198 40.800 0.135 0.000 0.951 481 D HN -0.537 8.037 8.370 0.339 0.000 0.449 482 R N -0.412 120.096 120.500 0.014 0.000 2.120 482 R HA -0.212 nan 4.340 nan 0.000 0.234 482 R C 1.817 178.055 176.300 -0.103 0.000 1.123 482 R CA 2.626 58.702 56.100 -0.039 0.000 0.975 482 R CB 0.080 30.359 30.300 -0.035 0.000 0.866 482 R HN -0.530 7.763 8.270 0.038 0.000 0.446 483 L N -4.687 116.449 121.223 -0.146 0.000 2.592 483 L HA 0.002 nan 4.340 nan 0.000 0.227 483 L C -0.176 176.271 176.870 -0.705 0.000 1.127 483 L CA 0.348 54.978 54.840 -0.349 0.000 0.884 483 L CB 0.805 42.658 42.059 -0.344 0.000 1.065 483 L HN -0.456 7.635 8.230 -0.067 0.099 0.457 484 H N -1.979 116.897 119.070 -0.324 0.000 2.488 484 H HA 0.288 nan 4.556 nan 0.000 0.237 484 H C -2.313 172.920 175.328 -0.159 0.000 1.395 484 H CA -2.922 52.935 56.048 -0.318 0.000 1.491 484 H CB 0.326 29.734 29.762 -0.591 0.000 1.567 484 H HN -0.393 7.588 8.280 -0.158 0.204 0.508 485 P HA -0.059 nan 4.420 nan 0.000 0.268 485 P C -0.768 176.467 177.300 -0.108 0.000 1.205 485 P CA -0.105 62.928 63.100 -0.112 0.000 0.771 485 P CB 0.648 32.242 31.700 -0.178 0.000 0.858 486 V N 2.033 121.920 119.914 -0.044 0.000 2.446 486 V HA -0.176 nan 4.120 nan 0.000 0.276 486 V C 0.146 176.224 176.094 -0.027 0.000 1.030 486 V CA 0.105 62.420 62.300 0.024 0.000 1.033 486 V CB -0.921 30.929 31.823 0.046 0.000 0.993 486 V HN 0.039 8.208 8.190 -0.034 0.000 0.477 487 H N 8.175 127.264 119.070 0.031 0.000 2.767 487 H HA 0.058 nan 4.556 nan 0.000 0.316 487 H C -0.306 175.040 175.328 0.030 0.000 1.059 487 H CA -0.046 56.017 56.048 0.025 0.000 1.461 487 H CB 0.295 30.073 29.762 0.027 0.000 1.475 487 H HN -0.182 8.664 8.280 0.325 -0.371 0.531 488 A N 4.591 127.485 122.820 0.124 0.000 2.346 488 A HA 0.043 nan 4.320 nan 0.000 0.252 488 A C -0.447 177.187 177.584 0.084 0.000 1.089 488 A CA 0.710 52.797 52.037 0.083 0.000 0.797 488 A CB 0.668 19.699 19.000 0.051 0.000 1.047 488 A HN 0.501 8.706 8.150 0.092 0.000 0.494 489 G N -1.137 107.700 108.800 0.061 0.000 2.316 489 G HA2 -0.099 nan 3.960 nan 0.000 0.468 489 G HA3 -0.099 nan 3.960 nan 0.000 0.468 489 G C -2.864 172.060 174.900 0.041 0.000 1.523 489 G CA -0.814 44.315 45.100 0.049 0.000 0.972 489 G HN -0.052 8.271 8.290 0.056 0.000 0.667 490 P HA 0.041 nan 4.420 nan 0.000 0.268 490 P C -0.403 176.913 177.300 0.026 0.000 1.204 490 P CA -0.263 62.853 63.100 0.026 0.000 0.768 490 P CB 0.742 32.455 31.700 0.020 0.000 0.842 491 I N 1.185 121.770 120.570 0.024 0.000 2.379 491 I HA -0.057 nan 4.170 nan 0.000 0.290 491 I C 0.012 176.138 176.117 0.016 0.000 1.063 491 I CA -0.481 60.832 61.300 0.022 0.000 1.351 491 I CB -0.116 37.895 38.000 0.018 0.000 1.410 491 I HN 0.083 8.307 8.210 0.023 0.000 0.505 492 A N 10.586 133.418 122.820 0.019 0.000 2.445 492 A HA 0.205 nan 4.320 nan 0.000 0.242 492 A C -1.757 175.836 177.584 0.016 0.000 1.075 492 A CA -1.869 50.179 52.037 0.019 0.000 0.777 492 A CB -0.673 18.343 19.000 0.026 0.000 1.013 492 A HN 0.564 8.728 8.150 0.022 0.000 0.493 493 P HA -0.080 nan 4.420 nan 0.000 0.264 493 P C -0.059 177.253 177.300 0.021 0.000 1.193 493 P CA 1.528 64.634 63.100 0.010 0.000 0.763 493 P CB -0.004 31.700 31.700 0.007 0.000 0.810 494 G N 2.973 111.784 108.800 0.019 0.000 2.199 494 G HA2 -0.361 nan 3.960 nan 0.000 0.254 494 G HA3 -0.361 nan 3.960 nan 0.000 0.254 494 G C -0.945 174.004 174.900 0.082 0.000 0.982 494 G CA -0.124 45.003 45.100 0.044 0.000 0.632 494 G HN 0.419 8.712 8.290 0.004 0.000 0.529 495 Q N -0.906 118.920 119.800 0.044 0.000 2.241 495 Q HA 0.261 nan 4.340 nan 0.000 0.262 495 Q C -1.010 174.964 176.000 -0.045 0.000 1.014 495 Q CA -1.229 54.583 55.803 0.014 0.000 0.885 495 Q CB 2.269 31.024 28.738 0.029 0.000 1.311 495 Q HN -0.206 7.900 8.270 0.026 0.180 0.461 496 M N 0.574 120.127 119.600 -0.078 0.000 2.530 496 M HA 0.219 nan 4.480 nan 0.000 0.307 496 M C -1.175 175.187 176.300 0.102 0.000 1.161 496 M CA -1.286 53.981 55.300 -0.054 0.000 0.903 496 M CB 3.166 35.625 32.600 -0.236 0.000 1.711 496 M HN -0.007 8.212 8.290 -0.118 0.000 0.451 497 R N 3.875 124.452 120.500 0.128 0.000 2.566 497 R HA -0.186 nan 4.340 nan 0.000 0.273 497 R C -0.757 175.767 176.300 0.373 0.000 0.981 497 R CA 0.383 56.607 56.100 0.207 0.000 1.091 497 R CB 0.469 30.878 30.300 0.181 0.000 0.924 497 R HN 0.187 8.488 8.270 0.053 0.000 0.411 498 E N 4.332 124.669 120.200 0.229 0.000 2.392 498 E HA 0.165 nan 4.350 nan 0.000 0.264 498 E C -1.865 174.769 176.600 0.056 0.000 1.024 498 E CA -2.138 54.348 56.400 0.142 0.000 0.903 498 E CB -0.410 29.365 29.700 0.126 0.000 0.963 498 E HN 0.329 8.793 8.360 0.174 0.000 0.432 499 P HA 0.067 nan 4.420 nan 0.000 0.280 499 P C -1.086 176.140 177.300 -0.124 0.000 1.244 499 P CA -0.531 62.258 63.100 -0.520 0.000 0.784 499 P CB 0.803 31.707 31.700 -1.326 0.000 0.913 500 R N 2.776 123.242 120.500 -0.057 0.000 2.541 500 R HA 0.314 nan 4.340 nan 0.000 0.263 500 R C 1.692 177.957 176.300 -0.059 0.000 1.112 500 R CA -1.485 54.663 56.100 0.080 0.000 1.170 500 R CB 0.771 31.122 30.300 0.086 0.000 1.167 500 R HN 0.207 8.761 8.270 -0.056 -0.317 0.582 501 G N -0.063 108.795 108.800 0.097 0.000 2.442 501 G HA2 -0.340 nan 3.960 nan 0.000 0.219 501 G HA3 -0.340 nan 3.960 nan 0.000 0.219 501 G C 0.820 175.724 174.900 0.006 0.000 1.141 501 G CA 2.429 47.572 45.100 0.072 0.000 0.763 501 G HN 0.379 9.186 8.290 0.258 -0.362 0.554 502 S N -1.255 114.437 115.700 -0.013 0.000 2.447 502 S HA -0.267 nan 4.470 nan 0.000 0.233 502 S C 1.704 176.252 174.600 -0.086 0.000 1.006 502 S CA 2.961 61.138 58.200 -0.039 0.000 0.957 502 S CB -0.241 62.956 63.200 -0.005 0.000 0.773 502 S HN 0.057 8.369 8.310 0.018 0.009 0.507 503 D N 3.188 123.521 120.400 -0.111 0.000 2.120 503 D HA -0.091 nan 4.640 nan 0.000 0.202 503 D C 2.122 178.263 176.300 -0.264 0.000 0.972 503 D CA 2.918 56.850 54.000 -0.115 0.000 0.837 503 D CB 0.061 40.783 40.800 -0.129 0.000 0.989 503 D HN -0.522 7.628 8.370 -0.106 0.157 0.469 504 I N -0.706 119.589 120.570 -0.458 0.000 2.361 504 I HA -0.404 nan 4.170 nan 0.000 0.251 504 I C 0.940 176.611 176.117 -0.744 0.000 1.133 504 I CA 3.397 64.310 61.300 -0.645 0.000 1.413 504 I CB -0.189 37.230 38.000 -0.969 0.000 1.073 504 I HN -0.126 7.816 8.210 -0.447 0.000 0.424 505 A N -4.546 117.870 122.820 -0.674 0.000 2.206 505 A HA -0.033 nan 4.320 nan 0.000 0.211 505 A C 0.219 177.430 177.584 -0.621 0.000 1.158 505 A CA 0.336 51.729 52.037 -1.073 0.000 0.761 505 A CB 0.521 19.250 19.000 -0.452 0.000 0.801 505 A HN -0.071 7.838 8.150 -0.391 0.006 0.473 506 G N -3.202 105.406 108.800 -0.319 0.000 2.162 506 G HA2 -0.362 nan 3.960 nan 0.000 0.260 506 G HA3 -0.362 nan 3.960 nan 0.000 0.260 506 G C 0.941 175.809 174.900 -0.054 0.000 0.976 506 G CA 1.235 46.265 45.100 -0.116 0.000 0.655 506 G HN -0.452 7.428 8.290 -0.319 0.218 0.533 507 T N 1.089 115.602 114.554 -0.068 0.000 2.737 507 T HA -0.163 nan 4.350 nan 0.000 0.265 507 T C 1.379 176.078 174.700 -0.002 0.000 1.038 507 T CA 2.720 64.808 62.100 -0.021 0.000 1.144 507 T CB 0.206 69.062 68.868 -0.020 0.000 0.866 507 T HN 0.093 8.195 8.240 -0.122 0.064 0.434 508 T N -3.694 110.861 114.554 0.003 0.000 3.043 508 T HA 0.284 nan 4.350 nan 0.000 0.272 508 T C -0.624 174.106 174.700 0.050 0.000 0.990 508 T CA -0.178 61.937 62.100 0.025 0.000 0.897 508 T CB 0.786 69.672 68.868 0.031 0.000 1.111 508 T HN -0.271 7.962 8.240 -0.013 0.000 0.529 509 S N 1.768 117.504 115.700 0.060 0.000 2.525 509 S HA 0.398 nan 4.470 nan 0.000 0.290 509 S C 0.036 174.650 174.600 0.022 0.000 1.152 509 S CA -1.322 56.935 58.200 0.095 0.000 1.072 509 S CB 1.527 64.882 63.200 0.258 0.000 1.027 509 S HN -0.363 7.967 8.310 0.033 0.000 0.500 510 T N -1.328 113.209 114.554 -0.028 0.000 2.849 510 T HA 0.220 nan 4.350 nan 0.000 0.284 510 T C 0.589 175.237 174.700 -0.086 0.000 1.004 510 T CA -1.385 60.680 62.100 -0.059 0.000 1.021 510 T CB 1.715 70.534 68.868 -0.081 0.000 1.013 510 T HN 0.247 8.742 8.240 -0.044 -0.281 0.527 511 L N 0.845 122.009 121.223 -0.099 0.000 2.083 511 L HA -0.287 nan 4.340 nan 0.000 0.209 511 L C 1.093 177.850 176.870 -0.188 0.000 1.083 511 L CA 3.434 58.186 54.840 -0.147 0.000 0.752 511 L CB -0.184 41.762 42.059 -0.189 0.000 0.899 511 L HN 0.577 8.757 8.230 -0.084 0.000 0.433 512 Q N -2.121 117.573 119.800 -0.176 0.000 2.124 512 Q HA -0.366 nan 4.340 nan 0.000 0.202 512 Q C 2.659 178.512 176.000 -0.245 0.000 0.977 512 Q CA 3.097 58.790 55.803 -0.183 0.000 0.850 512 Q CB -1.318 27.331 28.738 -0.147 0.000 0.901 512 Q HN 0.095 8.275 8.270 -0.149 0.000 0.429 513 E N 0.612 120.626 120.200 -0.310 0.000 2.051 513 E HA -0.394 nan 4.350 nan 0.000 0.192 513 E C 2.422 178.669 176.600 -0.588 0.000 0.991 513 E CA 3.132 59.177 56.400 -0.592 0.000 0.799 513 E CB -0.357 28.958 29.700 -0.642 0.000 0.748 513 E HN -0.548 7.666 8.360 -0.244 0.000 0.449 514 Q N -0.878 118.803 119.800 -0.199 0.000 2.096 514 Q HA -0.308 nan 4.340 nan 0.000 0.204 514 Q C 2.774 178.789 176.000 0.025 0.000 0.982 514 Q CA 3.145 58.995 55.803 0.078 0.000 0.850 514 Q CB -0.025 28.749 28.738 0.060 0.000 0.901 514 Q HN -0.313 7.855 8.270 -0.169 0.000 0.422 515 I N -0.487 120.036 120.570 -0.079 0.000 2.226 515 I HA -0.556 nan 4.170 nan 0.000 0.245 515 I C 1.911 178.002 176.117 -0.044 0.000 1.100 515 I CA 3.734 65.005 61.300 -0.048 0.000 1.374 515 I CB -0.476 37.476 38.000 -0.080 0.000 1.057 515 I HN 0.240 8.371 8.210 -0.133 0.000 0.413 516 G N -0.510 108.196 108.800 -0.157 0.000 2.476 516 G HA2 -0.335 nan 3.960 nan 0.000 0.218 516 G HA3 -0.335 nan 3.960 nan 0.000 0.218 516 G C 1.368 176.227 174.900 -0.068 0.000 1.164 516 G CA 2.131 47.122 45.100 -0.183 0.000 0.768 516 G HN 0.087 8.169 8.290 -0.228 0.070 0.560 517 W N 0.948 122.229 121.300 -0.031 0.000 2.379 517 W HA -0.186 nan 4.660 nan 0.000 0.307 517 W C 2.449 178.973 176.519 0.008 0.000 1.200 517 W CA 2.632 59.955 57.345 -0.037 0.000 1.297 517 W CB -0.370 29.045 29.460 -0.075 0.000 1.140 517 W HN -0.192 7.854 8.180 -0.223 0.000 0.507 518 M N -3.339 116.398 119.600 0.229 0.000 2.229 518 M HA -0.293 nan 4.480 nan 0.000 0.264 518 M C 2.087 178.453 176.300 0.110 0.000 1.063 518 M CA 3.621 59.001 55.300 0.133 0.000 1.114 518 M CB 0.044 32.697 32.600 0.088 0.000 1.387 518 M HN -0.341 8.082 8.290 0.223 0.000 0.420 519 T N -2.797 111.822 114.554 0.108 0.000 3.060 519 T HA 0.064 nan 4.350 nan 0.000 0.249 519 T C 0.215 174.977 174.700 0.102 0.000 1.079 519 T CA 0.070 62.218 62.100 0.080 0.000 1.013 519 T CB -0.160 68.737 68.868 0.049 0.000 0.975 519 T HN -0.094 8.182 8.240 0.108 0.030 0.518 520 H N 1.942 121.039 119.070 0.045 0.000 2.836 520 H HA -0.057 nan 4.556 nan 0.000 0.368 520 H C -1.682 173.671 175.328 0.041 0.000 1.164 520 H CA 0.487 56.562 56.048 0.045 0.000 1.425 520 H CB 1.286 31.096 29.762 0.081 0.000 1.414 520 H HN -0.834 7.542 8.280 0.252 0.055 0.614 521 N N 2.480 120.827 118.700 -0.589 0.000 2.446 521 N HA 0.149 nan 4.740 nan 0.000 0.265 521 N C -2.316 172.966 175.510 -0.380 0.000 0.975 521 N CA -1.682 51.160 53.050 -0.346 0.000 0.928 521 N CB 1.300 39.643 38.487 -0.239 0.000 1.160 521 N HN 0.201 8.007 8.380 -0.957 0.000 0.495 522 P HA 0.367 nan 4.420 nan 0.000 0.274 522 P C -2.145 175.278 177.300 0.205 0.000 1.231 522 P CA -1.655 61.483 63.100 0.063 0.000 0.790 522 P CB -0.805 30.938 31.700 0.072 0.000 0.951 523 P HA 0.221 nan 4.420 nan 0.000 0.276 523 P C -1.295 176.094 177.300 0.149 0.000 1.230 523 P CA -0.448 62.758 63.100 0.176 0.000 0.776 523 P CB 0.512 32.276 31.700 0.106 0.000 0.888 524 I N 4.133 124.798 120.570 0.160 0.000 2.281 524 I HA 0.262 nan 4.170 nan 0.000 0.293 524 I C -1.198 174.920 176.117 0.002 0.000 1.085 524 I CA -2.729 58.607 61.300 0.060 0.000 1.257 524 I CB -0.170 37.822 38.000 -0.013 0.000 1.430 524 I HN 0.235 8.497 8.210 0.227 0.084 0.489 525 P HA 0.201 nan 4.420 nan 0.000 0.220 525 P C 0.203 177.412 177.300 -0.152 0.000 1.806 525 P CA -1.022 62.047 63.100 -0.050 0.000 0.976 525 P CB -2.355 29.326 31.700 -0.031 0.000 1.952 526 V N -2.877 116.927 119.914 -0.183 0.000 2.568 526 V HA -0.295 nan 4.120 nan 0.000 0.253 526 V C 1.467 177.417 176.094 -0.239 0.000 1.072 526 V CA 3.677 65.784 62.300 -0.322 0.000 1.084 526 V CB -0.996 30.653 31.823 -0.289 0.000 0.676 526 V HN 0.145 8.218 8.190 -0.096 0.060 0.469 527 G N -0.848 107.884 108.800 -0.113 0.000 2.402 527 G HA2 -0.392 nan 3.960 nan 0.000 0.216 527 G HA3 -0.392 nan 3.960 nan 0.000 0.216 527 G C 0.511 175.343 174.900 -0.113 0.000 1.162 527 G CA 2.212 47.270 45.100 -0.070 0.000 0.777 527 G HN 0.170 8.387 8.290 -0.075 0.028 0.539 528 E N 2.249 122.374 120.200 -0.124 0.000 2.107 528 E HA -0.194 nan 4.350 nan 0.000 0.191 528 E C 2.360 178.847 176.600 -0.189 0.000 0.982 528 E CA 2.357 58.685 56.400 -0.120 0.000 0.809 528 E CB -0.086 29.567 29.700 -0.078 0.000 0.756 528 E HN -0.740 7.554 8.360 -0.110 0.000 0.459 529 I N -0.012 120.374 120.570 -0.306 0.000 2.163 529 I HA -0.481 nan 4.170 nan 0.000 0.240 529 I C 1.669 177.265 176.117 -0.868 0.000 1.081 529 I CA 4.100 65.084 61.300 -0.527 0.000 1.353 529 I CB 0.039 37.610 38.000 -0.715 0.000 1.054 529 I HN 0.032 8.071 8.210 -0.285 0.000 0.407 530 Y N -0.284 119.437 120.300 -0.965 0.000 2.165 530 Y HA -0.518 nan 4.550 nan 0.000 0.286 530 Y C 1.531 177.227 175.900 -0.341 0.000 1.155 530 Y CA 1.560 59.175 58.100 -0.809 0.000 1.164 530 Y CB -0.475 37.697 38.460 -0.479 0.000 0.978 530 Y HN -0.326 7.623 8.280 -0.552 0.000 0.513 531 K N -1.253 119.004 120.400 -0.239 0.000 2.103 531 K HA -0.471 nan 4.320 nan 0.000 0.207 531 K C 2.337 178.895 176.600 -0.070 0.000 1.048 531 K CA 3.610 59.807 56.287 -0.149 0.000 0.930 531 K CB -0.324 32.131 32.500 -0.075 0.000 0.716 531 K HN -0.076 8.059 8.250 -0.191 0.000 0.444 532 R N -1.727 118.729 120.500 -0.072 0.000 2.081 532 R HA -0.333 nan 4.340 nan 0.000 0.235 532 R C 2.665 179.090 176.300 0.208 0.000 1.131 532 R CA 3.421 59.553 56.100 0.052 0.000 0.960 532 R CB -0.316 30.026 30.300 0.070 0.000 0.856 532 R HN -0.583 7.595 8.270 -0.153 0.000 0.436 533 W N -1.775 119.531 121.300 0.010 0.000 2.363 533 W HA -0.164 nan 4.660 nan 0.000 0.296 533 W C 2.565 179.046 176.519 -0.063 0.000 1.212 533 W CA 1.430 58.787 57.345 0.019 0.000 1.260 533 W CB -0.767 28.763 29.460 0.117 0.000 1.131 533 W HN -0.478 7.652 8.180 0.043 0.076 0.530 534 I N -0.186 120.412 120.570 0.046 0.000 2.315 534 I HA -0.511 nan 4.170 nan 0.000 0.248 534 I C 1.885 177.886 176.117 -0.192 0.000 1.117 534 I CA 4.420 65.611 61.300 -0.181 0.000 1.404 534 I CB -0.122 37.626 38.000 -0.420 0.000 1.071 534 I HN 0.035 8.171 8.210 0.002 0.076 0.419 535 I N -0.238 120.274 120.570 -0.097 0.000 2.394 535 I HA -0.408 nan 4.170 nan 0.000 0.251 535 I C 2.174 178.277 176.117 -0.023 0.000 1.136 535 I CA 2.708 63.974 61.300 -0.057 0.000 1.425 535 I CB -1.457 36.554 38.000 0.020 0.000 1.079 535 I HN 0.182 8.365 8.210 -0.045 0.000 0.425 536 L N -0.899 120.335 121.223 0.018 0.000 2.056 536 L HA -0.323 nan 4.340 nan 0.000 0.207 536 L C 2.330 179.192 176.870 -0.014 0.000 1.078 536 L CA 3.208 58.062 54.840 0.023 0.000 0.749 536 L CB -0.623 41.472 42.059 0.059 0.000 0.901 536 L HN -0.025 8.238 8.230 0.056 0.000 0.433 537 G N -1.300 107.480 108.800 -0.034 0.000 2.422 537 G HA2 -0.350 nan 3.960 nan 0.000 0.218 537 G HA3 -0.350 nan 3.960 nan 0.000 0.218 537 G C 1.059 175.889 174.900 -0.117 0.000 1.146 537 G CA 1.998 47.055 45.100 -0.072 0.000 0.769 537 G HN -0.400 7.884 8.290 -0.010 0.000 0.547 538 L N 1.399 122.534 121.223 -0.147 0.000 2.012 538 L HA -0.532 nan 4.340 nan 0.000 0.210 538 L C 1.921 178.751 176.870 -0.066 0.000 1.073 538 L CA 3.270 58.020 54.840 -0.151 0.000 0.748 538 L CB -0.527 41.445 42.059 -0.145 0.000 0.891 538 L HN 0.290 8.427 8.230 -0.155 0.000 0.431 539 N N -1.595 117.087 118.700 -0.032 0.000 2.205 539 N HA -0.391 nan 4.740 nan 0.000 0.186 539 N C 1.855 177.367 175.510 0.004 0.000 1.015 539 N CA 3.512 56.563 53.050 0.001 0.000 0.862 539 N CB -0.144 38.349 38.487 0.010 0.000 0.986 539 N HN -0.220 8.138 8.380 -0.037 0.000 0.429 540 K N -0.581 119.809 120.400 -0.016 0.000 2.031 540 K HA -0.173 nan 4.320 nan 0.000 0.205 540 K C 3.148 179.749 176.600 0.002 0.000 1.049 540 K CA 2.832 59.114 56.287 -0.009 0.000 0.939 540 K CB 0.193 32.679 32.500 -0.023 0.000 0.717 540 K HN -0.705 7.427 8.250 -0.030 0.100 0.438 541 I N -3.537 117.016 120.570 -0.029 0.000 2.439 541 I HA -0.204 nan 4.170 nan 0.000 0.251 541 I C 1.613 177.831 176.117 0.168 0.000 1.139 541 I CA 3.024 64.329 61.300 0.009 0.000 1.438 541 I CB 0.151 38.049 38.000 -0.170 0.000 1.085 541 I HN -0.140 8.026 8.210 -0.074 0.000 0.427 542 V N -4.709 115.272 119.914 0.112 0.000 3.186 542 V HA -0.230 nan 4.120 nan 0.000 0.270 542 V C 1.323 177.533 176.094 0.195 0.000 1.149 542 V CA 2.196 64.616 62.300 0.200 0.000 1.160 542 V CB -1.588 30.303 31.823 0.113 0.000 0.758 542 V HN 0.239 8.443 8.190 0.023 0.000 0.516 543 R N 1.145 121.721 120.500 0.128 0.000 2.346 543 R HA -0.016 nan 4.340 nan 0.000 0.225 543 R C 0.525 176.862 176.300 0.061 0.000 0.987 543 R CA 1.055 57.203 56.100 0.080 0.000 1.106 543 R CB -0.224 30.102 30.300 0.044 0.000 1.090 543 R HN -0.390 7.759 8.270 0.099 0.181 0.502 544 M N -5.697 113.958 119.600 0.093 0.000 2.687 544 M HA 0.184 nan 4.480 nan 0.000 0.413 544 M C -1.483 174.639 176.300 -0.296 0.000 1.216 544 M CA 0.487 55.737 55.300 -0.082 0.000 0.871 544 M CB 2.022 34.540 32.600 -0.137 0.000 1.481 544 M HN -0.105 8.136 8.290 0.230 0.187 0.521 545 Y N 0.000 120.337 120.300 0.061 0.000 2.660 545 Y HA 0.000 nan 4.550 nan 0.000 0.201 545 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 545 Y CB 0.000 38.524 38.460 0.107 0.000 1.050 545 Y HN 0.000 8.399 8.280 0.198 0.000 0.758