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 1w12_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.063 176.117 -0.090 0.000 1.063 16 I CA 0.000 61.243 61.300 -0.096 0.000 1.566 16 I CB 0.000 37.900 38.000 -0.166 0.000 1.214 17 I N 4.535 125.076 120.570 -0.049 0.000 2.441 17 I HA 0.529 4.699 4.170 0.000 0.000 0.287 17 I C 1.291 177.371 176.117 -0.060 0.000 1.049 17 I CA 0.821 62.100 61.300 -0.035 0.000 1.381 17 I CB 0.482 38.485 38.000 0.004 0.000 1.409 17 I HN 0.896 nan 8.210 nan 0.000 0.523 18 G N 4.759 113.516 108.800 -0.073 0.000 2.552 18 G HA2 0.085 4.045 3.960 0.000 0.000 0.265 18 G HA3 0.085 4.045 3.960 0.000 0.000 0.265 18 G C 0.419 175.238 174.900 -0.135 0.000 1.234 18 G CA 0.158 45.209 45.100 -0.082 0.000 0.944 18 G HN 1.641 nan 8.290 nan 0.000 0.568 19 G N -0.611 108.122 108.800 -0.113 0.000 2.552 19 G HA2 0.342 4.302 3.960 0.000 0.000 0.265 19 G HA3 0.342 4.302 3.960 0.000 0.000 0.265 19 G C 0.081 174.883 174.900 -0.164 0.000 1.234 19 G CA 1.776 46.795 45.100 -0.134 0.000 0.944 19 G HN 2.653 nan 8.290 nan 0.000 0.568 20 E N -1.620 118.455 120.200 -0.209 0.000 2.430 20 E HA 0.644 4.995 4.350 0.000 0.000 0.279 20 E C -1.198 175.234 176.600 -0.279 0.000 1.003 20 E CA -1.214 55.064 56.400 -0.203 0.000 0.801 20 E CB 0.919 30.579 29.700 -0.066 0.000 1.313 20 E HN 0.472 nan 8.360 nan 0.000 0.459 21 F N 0.674 120.588 119.950 -0.060 0.000 2.418 21 F HA 0.469 4.996 4.527 0.001 0.000 0.341 21 F C 1.033 176.786 175.800 -0.078 0.000 1.120 21 F CA 0.627 58.585 58.000 -0.071 0.000 1.232 21 F CB 1.848 40.821 39.000 -0.046 0.000 1.175 21 F HN 0.548 nan 8.300 nan 0.000 0.569 22 T N -0.001 114.600 114.554 0.079 0.000 2.626 22 T HA 0.566 4.917 4.350 0.000 0.000 0.299 22 T C -0.616 174.073 174.700 -0.018 0.000 1.181 22 T CA -0.268 61.831 62.100 -0.000 0.000 1.053 22 T CB 1.165 69.991 68.868 -0.071 0.000 1.566 22 T HN 0.756 nan 8.240 nan 0.000 0.486 23 T N -0.688 113.837 114.554 -0.049 0.000 2.883 23 T HA 0.559 4.909 4.350 0.000 0.000 0.284 23 T C 1.021 175.668 174.700 -0.090 0.000 1.041 23 T CA -0.554 61.520 62.100 -0.043 0.000 1.007 23 T CB 0.946 69.803 68.868 -0.018 0.000 1.220 23 T HN 0.393 nan 8.240 nan 0.000 0.552 24 I N 0.595 121.132 120.570 -0.055 0.000 2.756 24 I HA 0.036 4.206 4.170 0.000 0.000 0.262 24 I C 2.152 178.185 176.117 -0.141 0.000 1.225 24 I CA 1.248 62.502 61.300 -0.075 0.000 1.472 24 I CB -0.667 37.350 38.000 0.028 0.000 1.094 24 I HN 0.782 nan 8.210 nan 0.000 0.454 25 E N -0.283 119.852 120.200 -0.109 0.000 2.204 25 E HA -0.227 4.123 4.350 0.000 0.000 0.194 25 E C 1.700 178.191 176.600 -0.181 0.000 0.989 25 E CA 0.991 57.318 56.400 -0.121 0.000 0.824 25 E CB -0.169 29.492 29.700 -0.065 0.000 0.756 25 E HN 0.528 nan 8.360 nan 0.000 0.477 26 N N 0.198 118.788 118.700 -0.183 0.000 2.409 26 N HA -0.094 4.646 4.740 0.000 0.000 0.179 26 N C -0.009 175.294 175.510 -0.346 0.000 1.032 26 N CA 0.739 53.679 53.050 -0.184 0.000 0.898 26 N CB 0.486 38.898 38.487 -0.127 0.000 0.971 26 N HN -0.080 nan 8.380 nan 0.000 0.441 27 Q N -0.496 118.989 119.800 -0.525 0.000 3.394 27 Q HA 0.192 4.532 4.340 0.000 0.000 0.285 27 Q C -2.258 173.125 176.000 -1.027 0.000 0.866 27 Q CA -1.281 53.914 55.803 -1.014 0.000 0.844 27 Q CB 1.572 30.007 28.738 -0.504 0.000 1.472 27 Q HN 0.343 nan 8.270 nan 0.000 0.401 28 P HA -0.130 nan 4.420 nan 0.000 0.228 28 P C 0.607 177.765 177.300 -0.237 0.000 1.151 28 P CA 1.035 63.873 63.100 -0.438 0.000 0.770 28 P CB -0.082 31.457 31.700 -0.268 0.000 0.786 29 W N -1.905 119.469 121.300 0.124 0.000 3.003 29 W HA 0.308 4.968 4.660 0.001 0.000 0.257 29 W C 0.628 177.243 176.519 0.159 0.000 1.308 29 W CA -1.068 56.346 57.345 0.116 0.000 1.529 29 W CB -1.679 27.838 29.460 0.096 0.000 1.115 29 W HN -0.260 nan 8.180 nan 0.000 0.659 30 F N 2.913 122.861 119.950 -0.003 0.000 2.541 30 F HA 0.444 4.971 4.527 0.000 0.000 0.378 30 F C 0.436 176.328 175.800 0.155 0.000 1.068 30 F CA -0.678 57.395 58.000 0.122 0.000 1.199 30 F CB 0.459 39.463 39.000 0.008 0.000 1.091 30 F HN -0.028 nan 8.300 nan 0.000 0.555 31 A N 5.527 128.061 122.820 -0.476 0.000 2.304 31 A HA 0.789 5.109 4.320 0.000 0.000 0.323 31 A C -0.864 176.390 177.584 -0.550 0.000 1.195 31 A CA -0.393 51.457 52.037 -0.311 0.000 0.826 31 A CB 0.700 19.616 19.000 -0.140 0.000 1.184 31 A HN 1.035 nan 8.150 nan 0.000 0.496 32 A N 3.008 125.797 122.820 -0.051 0.000 2.260 32 A HA 0.677 4.997 4.320 0.000 0.000 0.314 32 A C -0.372 177.361 177.584 0.248 0.000 1.257 32 A CA -0.354 51.819 52.037 0.228 0.000 0.871 32 A CB 0.021 19.384 19.000 0.606 0.000 1.166 32 A HN 0.738 nan 8.150 nan 0.000 0.522 33 I N 2.590 123.135 120.570 -0.042 0.000 2.354 33 I HA 0.385 4.556 4.170 0.000 0.000 0.292 33 I C -0.901 175.121 176.117 -0.159 0.000 0.989 33 I CA -0.341 60.967 61.300 0.014 0.000 1.188 33 I CB 1.021 39.021 38.000 -0.001 0.000 1.342 33 I HN 0.659 nan 8.210 nan 0.000 0.457 34 Y N 4.857 125.262 120.300 0.174 0.000 2.549 34 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 34 Y C 0.022 176.024 175.900 0.169 0.000 1.053 34 Y CA -0.845 57.353 58.100 0.163 0.000 1.105 34 Y CB 2.014 40.607 38.460 0.222 0.000 1.258 34 Y HN 0.455 nan 8.280 nan 0.000 0.478 35 R N 1.442 122.077 120.500 0.225 0.000 2.698 35 R HA 0.545 4.885 4.340 0.000 0.000 0.275 35 R C -1.449 174.836 176.300 -0.025 0.000 1.001 35 R CA -0.870 55.202 56.100 -0.046 0.000 0.896 35 R CB 1.589 31.773 30.300 -0.194 0.000 1.218 35 R HN 0.805 nan 8.270 nan 0.000 0.462 36 R N 1.615 122.052 120.500 -0.105 0.000 2.404 36 R HA 0.235 4.575 4.340 0.000 0.000 0.291 36 R C -0.221 176.038 176.300 -0.068 0.000 1.025 36 R CA -0.072 55.996 56.100 -0.053 0.000 0.991 36 R CB 1.467 31.735 30.300 -0.053 0.000 1.053 36 R HN 0.997 nan 8.270 nan 0.000 0.479 37 S N -0.103 115.605 115.700 0.014 0.000 3.831 37 S HA -0.188 4.282 4.470 0.000 0.000 0.700 37 S C -0.018 174.602 174.600 0.034 0.000 1.229 37 S CA -0.264 57.951 58.200 0.024 0.000 0.828 37 S CB -0.346 62.871 63.200 0.027 0.000 1.116 37 S HN 0.362 nan 8.310 nan 0.000 0.347 38 V N 3.527 123.474 119.914 0.056 0.000 2.444 38 V HA 0.788 4.908 4.120 0.000 0.000 0.294 38 V C 0.540 176.727 176.094 0.156 0.000 1.022 38 V CA 0.028 62.384 62.300 0.093 0.000 0.850 38 V CB 1.595 33.465 31.823 0.078 0.000 0.992 38 V HN 1.351 nan 8.190 nan 0.000 0.426 39 T N 1.357 116.026 114.554 0.192 0.000 2.916 39 T HA 0.627 4.977 4.350 0.000 0.000 0.292 39 T C -0.909 173.961 174.700 0.283 0.000 1.055 39 T CA -0.713 61.526 62.100 0.230 0.000 1.009 39 T CB 1.731 70.684 68.868 0.142 0.000 1.118 39 T HN 0.413 nan 8.240 nan 0.000 0.497 40 Y N 1.641 122.006 120.300 0.109 0.000 2.335 40 Y HA 0.473 5.023 4.550 0.001 0.000 0.331 40 Y C 0.551 176.467 175.900 0.028 0.000 1.094 40 Y CA -0.157 57.843 58.100 -0.166 0.000 1.253 40 Y CB 0.685 39.018 38.460 -0.211 0.000 1.203 40 Y HN 0.506 nan 8.280 nan 0.000 0.508 41 V N 3.626 123.169 119.914 -0.617 0.000 2.721 41 V HA 0.093 4.213 4.120 0.000 0.000 0.236 41 V C 0.279 176.053 176.094 -0.534 0.000 1.116 41 V CA 0.537 62.617 62.300 -0.367 0.000 1.148 41 V CB 0.248 31.968 31.823 -0.172 0.000 0.886 41 V HN 0.840 nan 8.190 nan 0.000 0.490 42 c N -1.678 116.453 118.600 -0.782 0.000 3.293 42 c HA 0.765 5.335 4.570 0.000 0.000 0.362 42 c C 0.475 174.346 174.090 -0.366 0.000 1.539 42 c CA -0.462 55.570 56.329 -0.494 0.000 1.201 42 c CB 1.025 43.273 42.510 -0.436 0.000 1.770 42 c HN 0.553 nan 8.230 nan 0.000 0.440 43 G N -0.710 108.055 108.800 -0.059 0.000 2.667 43 G HA2 0.816 4.776 3.960 0.000 0.000 0.310 43 G HA3 0.816 4.776 3.960 0.000 0.000 0.310 43 G C -0.473 174.367 174.900 -0.100 0.000 1.259 43 G CA 0.169 45.260 45.100 -0.015 0.000 1.019 43 G HN 1.397 nan 8.290 nan 0.000 0.496 44 G N -1.745 106.926 108.800 -0.215 0.000 2.606 44 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 44 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 44 G C -1.453 173.454 174.900 0.011 0.000 1.360 44 G CA -0.265 44.803 45.100 -0.053 0.000 0.783 44 G HN 0.949 nan 8.290 nan 0.000 0.484 45 S N -0.836 114.915 115.700 0.085 0.000 2.575 45 S HA 0.457 4.927 4.470 0.000 0.000 0.278 45 S C -1.163 173.516 174.600 0.133 0.000 1.139 45 S CA -0.471 57.833 58.200 0.174 0.000 0.954 45 S CB 1.766 65.072 63.200 0.178 0.000 1.054 45 S HN 0.737 nan 8.310 nan 0.000 0.483 46 L N 5.104 126.427 121.223 0.166 0.000 2.342 46 L HA 0.411 4.752 4.340 0.000 0.000 0.285 46 L C 0.808 177.757 176.870 0.132 0.000 1.095 46 L CA 0.166 55.077 54.840 0.118 0.000 0.843 46 L CB -0.153 41.964 42.059 0.097 0.000 1.201 46 L HN 0.816 nan 8.230 nan 0.000 0.445 47 I N 0.868 121.509 120.570 0.119 0.000 3.035 47 I HA 0.238 4.408 4.170 0.000 0.000 0.271 47 I C 0.635 176.814 176.117 0.103 0.000 1.190 47 I CA 0.322 61.679 61.300 0.095 0.000 1.472 47 I CB -0.117 37.927 38.000 0.074 0.000 1.116 47 I HN 0.608 nan 8.210 nan 0.000 0.443 48 S N -0.541 115.245 115.700 0.144 0.000 2.638 48 S HA 0.551 5.021 4.470 0.000 0.000 0.274 48 S C -2.417 172.248 174.600 0.107 0.000 1.157 48 S CA -1.081 57.206 58.200 0.146 0.000 0.826 48 S CB 1.596 64.933 63.200 0.228 0.000 1.139 48 S HN -0.238 nan 8.310 nan 0.000 0.474 49 P HA 0.058 nan 4.420 nan 0.000 0.218 49 P C 0.663 177.926 177.300 -0.061 0.000 1.148 49 P CA 1.085 64.196 63.100 0.018 0.000 0.822 49 P CB -0.113 31.607 31.700 0.034 0.000 0.784 50 c N -4.959 113.600 118.600 -0.068 0.000 3.038 50 c HA 0.252 4.822 4.570 0.000 0.000 0.279 50 c C 0.415 174.229 174.090 -0.460 0.000 1.276 50 c CA -0.636 55.524 56.329 -0.282 0.000 1.697 50 c CB -1.404 40.894 42.510 -0.352 0.000 2.032 50 c HN 0.192 nan 8.230 nan 0.000 0.636 51 W N 0.269 121.520 121.300 -0.082 0.000 2.587 51 W HA 0.634 5.294 4.660 0.000 0.000 0.324 51 W C -0.690 175.785 176.519 -0.073 0.000 1.040 51 W CA -0.520 56.780 57.345 -0.075 0.000 1.222 51 W CB 1.076 30.507 29.460 -0.048 0.000 1.381 51 W HN -0.324 nan 8.180 nan 0.000 0.483 52 V N 5.312 125.341 119.914 0.192 0.000 2.604 52 V HA 0.470 4.590 4.120 0.000 0.000 0.305 52 V C -0.523 175.653 176.094 0.136 0.000 1.043 52 V CA -1.180 61.179 62.300 0.098 0.000 0.888 52 V CB 1.876 33.693 31.823 -0.011 0.000 0.995 52 V HN 0.506 nan 8.190 nan 0.000 0.429 53 I N 3.283 123.921 120.570 0.113 0.000 2.493 53 I HA 0.740 4.910 4.170 0.000 0.000 0.298 53 I C 0.068 176.238 176.117 0.087 0.000 0.998 53 I CA 0.508 61.875 61.300 0.112 0.000 1.137 53 I CB 1.915 39.979 38.000 0.107 0.000 1.310 53 I HN 0.770 nan 8.210 nan 0.000 0.445 54 S N 4.436 120.192 115.700 0.092 0.000 2.973 54 S HA 0.837 5.307 4.470 0.000 0.000 0.317 54 S C -1.305 173.310 174.600 0.025 0.000 1.196 54 S CA -0.249 57.994 58.200 0.071 0.000 0.894 54 S CB 1.337 64.625 63.200 0.147 0.000 1.292 54 S HN 0.779 nan 8.310 nan 0.000 0.614 55 A N 0.735 123.512 122.820 -0.072 0.000 2.312 55 A HA 0.601 4.922 4.320 0.000 0.000 0.326 55 A C 0.892 178.351 177.584 -0.208 0.000 1.172 55 A CA -0.175 51.758 52.037 -0.173 0.000 0.821 55 A CB 0.594 19.431 19.000 -0.273 0.000 1.166 55 A HN 0.739 nan 8.150 nan 0.000 0.493 56 T N 0.952 115.387 114.554 -0.197 0.000 2.788 56 T HA -0.150 4.201 4.350 0.000 0.000 0.268 56 T C 1.700 176.133 174.700 -0.445 0.000 1.044 56 T CA 1.979 63.936 62.100 -0.239 0.000 1.139 56 T CB -0.479 68.141 68.868 -0.414 0.000 0.867 56 T HN 0.885 nan 8.240 nan 0.000 0.454 57 H N -0.412 118.303 119.070 -0.593 0.000 2.543 57 H HA -0.005 4.551 4.556 0.000 0.000 0.286 57 H C 1.753 176.830 175.328 -0.419 0.000 1.037 57 H CA 0.873 56.611 56.048 -0.517 0.000 1.250 57 H CB -0.889 28.506 29.762 -0.610 0.000 1.373 57 H HN 0.374 nan 8.280 nan 0.000 0.580 58 c N 0.518 118.554 118.600 -0.939 0.000 2.468 58 c HA 0.145 4.716 4.570 0.000 0.000 0.277 58 c C 0.583 174.043 174.090 -1.050 0.000 1.400 58 c CA -0.033 55.623 56.329 -1.123 0.000 1.770 58 c CB -1.103 40.446 42.510 -1.601 0.000 1.905 58 c HN 0.356 nan 8.230 nan 0.000 0.519 59 F N 0.089 119.908 119.950 -0.219 0.000 2.639 59 F HA 0.573 5.100 4.527 0.000 0.000 0.339 59 F C -1.844 173.924 175.800 -0.053 0.000 1.071 59 F CA -1.742 56.183 58.000 -0.126 0.000 0.994 59 F CB -0.178 38.653 39.000 -0.282 0.000 1.341 59 F HN -0.250 nan 8.300 nan 0.000 0.498 60 P HA 0.232 nan 4.420 nan 0.000 0.369 60 P C -0.640 176.758 177.300 0.164 0.000 1.335 60 P CA -0.283 62.920 63.100 0.171 0.000 1.468 60 P CB 0.969 32.732 31.700 0.106 0.000 1.672 61 K N 0.750 121.265 120.400 0.193 0.000 2.318 61 K HA 0.125 4.445 4.320 0.000 0.000 0.243 61 K C 0.771 177.501 176.600 0.217 0.000 1.047 61 K CA -0.314 56.057 56.287 0.139 0.000 0.937 61 K CB 0.405 32.949 32.500 0.072 0.000 1.225 61 K HN -0.261 nan 8.250 nan 0.000 0.506 62 E N -0.012 120.239 120.200 0.085 0.000 3.315 62 E HA -0.306 4.045 4.350 0.000 0.000 0.265 62 E C 0.315 176.922 176.600 0.012 0.000 0.818 62 E CA 1.809 58.233 56.400 0.041 0.000 0.806 62 E CB -0.654 29.057 29.700 0.017 0.000 1.413 62 E HN 0.574 nan 8.360 nan 0.000 0.463 63 D N -1.030 119.347 120.400 -0.038 0.000 2.339 63 D HA 0.043 4.683 4.640 0.000 0.000 0.217 63 D C 0.154 176.252 176.300 -0.336 0.000 1.050 63 D CA 0.343 54.221 54.000 -0.204 0.000 0.856 63 D CB -0.011 40.601 40.800 -0.313 0.000 0.922 63 D HN 0.269 nan 8.370 nan 0.000 0.518 64 Y N -0.084 120.256 120.300 0.066 0.000 2.420 64 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 64 Y C 0.439 176.395 175.900 0.094 0.000 1.094 64 Y CA -0.852 57.308 58.100 0.100 0.000 1.126 64 Y CB 1.669 40.189 38.460 0.100 0.000 1.217 64 Y HN -0.325 nan 8.280 nan 0.000 0.462 65 I N 2.679 123.439 120.570 0.317 0.000 2.533 65 I HA 0.469 4.639 4.170 0.000 0.000 0.290 65 I C -1.285 175.026 176.117 0.323 0.000 1.056 65 I CA -0.975 60.465 61.300 0.234 0.000 1.057 65 I CB 1.862 39.985 38.000 0.204 0.000 1.240 65 I HN 0.195 nan 8.210 nan 0.000 0.423 66 V N 6.036 126.069 119.914 0.198 0.000 2.495 66 V HA 0.439 4.559 4.120 0.000 0.000 0.298 66 V C -1.115 175.097 176.094 0.198 0.000 1.031 66 V CA -0.666 61.776 62.300 0.237 0.000 0.871 66 V CB 1.753 33.647 31.823 0.118 0.000 0.988 66 V HN 0.447 nan 8.190 nan 0.000 0.432 67 Y N 4.402 124.884 120.300 0.304 0.000 2.376 67 Y HA 0.693 5.243 4.550 0.001 0.000 0.340 67 Y C -0.153 175.898 175.900 0.251 0.000 0.965 67 Y CA -0.596 57.689 58.100 0.309 0.000 1.078 67 Y CB 1.929 40.571 38.460 0.303 0.000 1.193 67 Y HN 0.417 nan 8.280 nan 0.000 0.452 68 L N 2.044 123.516 121.223 0.415 0.000 2.346 68 L HA 0.629 4.970 4.340 0.000 0.000 0.274 68 L C 0.722 177.765 176.870 0.288 0.000 1.007 68 L CA -0.774 54.235 54.840 0.281 0.000 0.818 68 L CB 1.998 44.177 42.059 0.199 0.000 1.284 68 L HN 0.930 nan 8.230 nan 0.000 0.424 69 G N 1.648 110.582 108.800 0.223 0.000 2.147 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 69 G C 0.178 175.201 174.900 0.205 0.000 1.005 69 G CA 0.055 45.263 45.100 0.180 0.000 0.713 69 G HN 0.615 nan 8.290 nan 0.000 0.515 70 R N 0.215 120.883 120.500 0.280 0.000 2.255 70 R HA 0.587 4.927 4.340 0.000 0.000 0.326 70 R C 1.028 177.539 176.300 0.352 0.000 0.986 70 R CA 0.056 56.325 56.100 0.282 0.000 0.847 70 R CB 0.625 31.106 30.300 0.301 0.000 1.111 70 R HN 0.074 nan 8.270 nan 0.000 0.452 71 S N 3.157 119.013 115.700 0.261 0.000 2.517 71 S HA 0.229 4.699 4.470 0.000 0.000 0.214 71 S C 0.195 175.030 174.600 0.391 0.000 0.991 71 S CA 0.008 58.365 58.200 0.261 0.000 0.906 71 S CB 0.286 63.559 63.200 0.121 0.000 0.789 71 S HN 0.496 nan 8.310 nan 0.000 0.513 72 R N 0.328 121.001 120.500 0.287 0.000 2.854 72 R HA 0.441 4.781 4.340 0.000 0.000 0.271 72 R C 0.495 176.705 176.300 -0.150 0.000 0.996 72 R CA -0.599 55.591 56.100 0.150 0.000 0.961 72 R CB 0.941 31.271 30.300 0.050 0.000 1.182 72 R HN 0.113 nan 8.270 nan 0.000 0.479 73 L N 0.892 121.921 121.223 -0.323 0.000 2.131 73 L HA -0.067 4.273 4.340 0.000 0.000 0.206 73 L C 1.228 177.997 176.870 -0.169 0.000 1.087 73 L CA 1.297 55.871 54.840 -0.443 0.000 0.767 73 L CB 0.007 41.798 42.059 -0.447 0.000 0.917 73 L HN 0.528 nan 8.230 nan 0.000 0.441 74 N N -1.355 117.271 118.700 -0.122 0.000 2.677 74 N HA 0.030 4.770 4.740 0.000 0.000 0.242 74 N C 0.752 176.204 175.510 -0.096 0.000 1.044 74 N CA 0.483 53.474 53.050 -0.099 0.000 0.934 74 N CB 0.321 38.775 38.487 -0.055 0.000 1.595 74 N HN 0.119 nan 8.380 nan 0.000 0.459 75 S N 1.451 117.112 115.700 -0.066 0.000 2.584 75 S HA 0.213 4.683 4.470 0.000 0.000 0.270 75 S C 0.268 174.838 174.600 -0.049 0.000 1.346 75 S CA -0.443 57.728 58.200 -0.047 0.000 1.018 75 S CB 0.922 64.104 63.200 -0.029 0.000 0.899 75 S HN 0.088 nan 8.310 nan 0.000 0.542 76 N N 0.665 119.346 118.700 -0.031 0.000 2.515 76 N HA 0.350 5.090 4.740 0.000 0.000 0.279 76 N C -0.822 174.694 175.510 0.009 0.000 1.164 76 N CA -0.011 53.029 53.050 -0.016 0.000 0.982 76 N CB 1.298 39.781 38.487 -0.005 0.000 1.170 76 N HN 0.646 nan 8.380 nan 0.000 0.474 77 T N 0.859 115.432 114.554 0.031 0.000 2.841 77 T HA 0.122 4.473 4.350 0.000 0.000 0.285 77 T C -0.068 174.663 174.700 0.053 0.000 0.991 77 T CA -0.589 61.539 62.100 0.047 0.000 0.966 77 T CB 1.886 70.799 68.868 0.074 0.000 0.962 77 T HN 0.364 nan 8.240 nan 0.000 0.438 78 Q N 1.447 121.271 119.800 0.040 0.000 2.274 78 Q HA 0.365 4.705 4.340 0.000 0.000 0.280 78 Q C 1.160 177.189 176.000 0.049 0.000 1.047 78 Q CA 1.398 57.224 55.803 0.038 0.000 0.907 78 Q CB -0.040 28.713 28.738 0.026 0.000 1.171 78 Q HN 1.116 nan 8.270 nan 0.000 0.381 79 G N 2.739 111.570 108.800 0.052 0.000 2.176 79 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 79 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 79 G C -0.183 174.770 174.900 0.089 0.000 0.986 79 G CA 0.218 45.354 45.100 0.060 0.000 0.643 79 G HN 0.764 nan 8.290 nan 0.000 0.522 80 E N 0.437 120.704 120.200 0.111 0.000 2.392 80 E HA 0.647 4.997 4.350 0.000 0.000 0.259 80 E C 0.036 176.724 176.600 0.146 0.000 1.108 80 E CA -0.306 56.199 56.400 0.175 0.000 0.916 80 E CB 0.634 30.471 29.700 0.228 0.000 0.989 80 E HN 0.128 nan 8.360 nan 0.000 0.432 81 M N 1.605 121.316 119.600 0.186 0.000 2.326 81 M HA 0.295 4.776 4.480 0.000 0.000 0.292 81 M C -0.762 175.428 176.300 -0.184 0.000 1.081 81 M CA -0.666 54.620 55.300 -0.022 0.000 0.919 81 M CB 1.920 34.530 32.600 0.016 0.000 1.634 81 M HN 0.613 nan 8.290 nan 0.000 0.451 82 K N 2.034 122.118 120.400 -0.527 0.000 2.143 82 K HA 0.744 5.064 4.320 0.000 0.000 0.272 82 K C -1.699 174.440 176.600 -0.769 0.000 1.001 82 K CA -0.037 55.800 56.287 -0.749 0.000 0.915 82 K CB 0.999 33.131 32.500 -0.614 0.000 1.047 82 K HN 0.482 nan 8.250 nan 0.000 0.458 83 F N 1.254 121.010 119.950 -0.324 0.000 2.588 83 F HA 0.316 4.844 4.527 0.000 0.000 0.310 83 F C 0.191 175.910 175.800 -0.136 0.000 1.082 83 F CA -0.991 56.902 58.000 -0.179 0.000 0.929 83 F CB 1.929 40.849 39.000 -0.132 0.000 1.254 83 F HN 0.359 nan 8.300 nan 0.000 0.455 84 E N 0.930 121.179 120.200 0.082 0.000 2.232 84 E HA 0.486 4.836 4.350 0.000 0.000 0.265 84 E C -1.078 175.542 176.600 0.033 0.000 1.001 84 E CA -0.634 55.788 56.400 0.037 0.000 0.870 84 E CB 2.436 32.134 29.700 -0.003 0.000 1.175 84 E HN 0.275 nan 8.360 nan 0.000 0.407 85 V N 2.643 122.567 119.914 0.018 0.000 2.320 85 V HA 0.058 4.179 4.120 0.000 0.000 0.265 85 V C 1.476 177.537 176.094 -0.056 0.000 1.048 85 V CA -0.053 62.227 62.300 -0.034 0.000 0.865 85 V CB 0.956 32.765 31.823 -0.022 0.000 1.043 85 V HN 0.716 nan 8.190 nan 0.000 0.474 86 E N 4.532 124.673 120.200 -0.100 0.000 2.107 86 E HA -0.073 4.277 4.350 0.000 0.000 0.191 86 E C 0.716 177.258 176.600 -0.097 0.000 0.982 86 E CA 0.769 57.109 56.400 -0.099 0.000 0.809 86 E CB 0.311 29.929 29.700 -0.138 0.000 0.756 86 E HN 0.789 nan 8.360 nan 0.000 0.459 87 N N -0.519 118.102 118.700 -0.133 0.000 2.336 87 N HA 0.267 5.007 4.740 0.000 0.000 0.290 87 N C -2.179 173.270 175.510 -0.101 0.000 1.058 87 N CA -0.610 52.388 53.050 -0.087 0.000 0.865 87 N CB 1.445 39.904 38.487 -0.047 0.000 1.581 87 N HN -0.035 nan 8.380 nan 0.000 0.480 88 L N 5.402 126.563 121.223 -0.103 0.000 2.316 88 L HA 0.601 4.941 4.340 0.000 0.000 0.280 88 L C -1.469 175.331 176.870 -0.116 0.000 1.006 88 L CA -0.405 54.317 54.840 -0.196 0.000 0.836 88 L CB 0.866 42.761 42.059 -0.274 0.000 1.221 88 L HN 0.499 nan 8.230 nan 0.000 0.418 89 I N 6.393 126.914 120.570 -0.083 0.000 2.328 89 I HA 0.343 4.513 4.170 0.000 0.000 0.287 89 I C -0.593 175.549 176.117 0.042 0.000 1.012 89 I CA -0.404 60.876 61.300 -0.034 0.000 1.195 89 I CB 1.038 38.976 38.000 -0.103 0.000 1.350 89 I HN 0.427 nan 8.210 nan 0.000 0.464 90 L N 5.372 126.634 121.223 0.064 0.000 2.322 90 L HA 0.415 4.755 4.340 0.000 0.000 0.279 90 L C 0.094 177.098 176.870 0.224 0.000 1.036 90 L CA -0.894 54.013 54.840 0.112 0.000 0.807 90 L CB 1.273 43.359 42.059 0.046 0.000 1.226 90 L HN 0.533 nan 8.230 nan 0.000 0.433 91 H N 2.209 121.343 119.070 0.107 0.000 2.964 91 H HA -0.049 4.507 4.556 0.000 0.000 0.328 91 H C 0.958 176.386 175.328 0.166 0.000 1.030 91 H CA 0.527 56.625 56.048 0.084 0.000 1.445 91 H CB 0.960 30.548 29.762 -0.290 0.000 1.449 91 H HN 0.534 nan 8.280 nan 0.000 0.581 92 K N 2.934 123.428 120.400 0.157 0.000 2.097 92 K HA -0.140 4.181 4.320 0.000 0.000 0.206 92 K C 0.252 177.044 176.600 0.320 0.000 1.049 92 K CA 1.672 58.088 56.287 0.216 0.000 0.933 92 K CB 0.233 32.818 32.500 0.143 0.000 0.717 92 K HN 0.707 nan 8.250 nan 0.000 0.442 93 D N 0.215 120.941 120.400 0.545 0.000 2.325 93 D HA -0.069 4.571 4.640 0.000 0.000 0.234 93 D C -0.260 176.188 176.300 0.248 0.000 1.122 93 D CA 0.026 54.239 54.000 0.355 0.000 0.850 93 D CB -0.373 40.620 40.800 0.322 0.000 0.921 93 D HN 0.226 nan 8.370 nan 0.000 0.513 94 Y N 2.558 122.967 120.300 0.181 0.000 2.497 94 Y HA 0.179 4.729 4.550 0.000 0.000 0.334 94 Y C 0.310 176.271 175.900 0.101 0.000 1.199 94 Y CA -0.342 57.816 58.100 0.095 0.000 1.425 94 Y CB 0.563 39.075 38.460 0.088 0.000 1.291 94 Y HN -0.102 nan 8.280 nan 0.000 0.562 95 S N 3.823 119.052 115.700 -0.784 0.000 2.537 95 S HA 0.888 5.359 4.470 0.000 0.000 0.271 95 S C -1.434 172.784 174.600 -0.636 0.000 1.148 95 S CA -0.559 57.327 58.200 -0.523 0.000 0.868 95 S CB 1.072 64.165 63.200 -0.180 0.000 1.115 95 S HN 1.216 nan 8.310 nan 0.000 0.461 96 A N 2.184 124.779 122.820 -0.375 0.000 2.413 96 A HA 0.841 5.162 4.320 0.000 0.000 0.307 96 A C 0.962 178.431 177.584 -0.191 0.000 1.087 96 A CA -0.892 50.980 52.037 -0.275 0.000 0.750 96 A CB 0.412 19.345 19.000 -0.112 0.000 1.296 96 A HN 1.663 nan 8.150 nan 0.000 0.423 97 L N -1.278 119.726 121.223 -0.366 0.000 5.233 97 L HA -0.388 3.952 4.340 0.000 0.000 0.448 97 L C 0.930 177.208 176.870 -0.986 0.000 0.957 97 L CA 2.000 56.557 54.840 -0.470 0.000 0.780 97 L CB -1.033 40.857 42.059 -0.282 0.000 1.253 97 L HN 1.477 nan 8.230 nan 0.000 0.820 98 A N -2.889 119.311 122.820 -1.034 0.000 2.586 98 A HA 0.686 5.006 4.320 0.000 0.000 0.291 98 A C -0.991 175.848 177.584 -1.241 0.000 1.062 98 A CA -0.783 50.282 52.037 -1.620 0.000 0.666 98 A CB 0.800 18.944 19.000 -1.428 0.000 1.281 98 A HN 0.136 nan 8.150 nan 0.000 0.421 99 H N 1.280 119.708 119.070 -1.070 0.000 2.467 99 H HA 0.533 5.089 4.556 0.000 0.000 0.331 99 H C -0.757 174.175 175.328 -0.660 0.000 1.120 99 H CA 0.220 55.905 56.048 -0.605 0.000 1.270 99 H CB 0.949 30.589 29.762 -0.204 0.000 1.466 99 H HN 0.601 nan 8.280 nan 0.000 0.504 100 H N 2.151 121.140 119.070 -0.136 0.000 2.589 100 H HA 0.121 4.677 4.556 0.000 0.000 0.351 100 H C 0.307 175.612 175.328 -0.038 0.000 1.074 100 H CA -0.602 55.400 56.048 -0.076 0.000 1.203 100 H CB 1.339 31.020 29.762 -0.135 0.000 1.558 100 H HN 0.666 nan 8.280 nan 0.000 0.522 101 N N 1.585 120.360 118.700 0.125 0.000 2.740 101 N HA -0.196 4.544 4.740 0.000 0.000 0.248 101 N C -0.468 174.943 175.510 -0.164 0.000 1.062 101 N CA 0.628 53.618 53.050 -0.100 0.000 0.704 101 N CB -0.879 37.366 38.487 -0.404 0.000 0.968 101 N HN 0.649 nan 8.380 nan 0.000 0.547 102 D N 1.235 121.621 120.400 -0.023 0.000 2.545 102 D HA 0.357 4.997 4.640 0.000 0.000 0.227 102 D C 0.102 176.274 176.300 -0.214 0.000 1.150 102 D CA 0.190 54.199 54.000 0.014 0.000 1.046 102 D CB -0.218 40.663 40.800 0.134 0.000 1.098 102 D HN 0.477 nan 8.370 nan 0.000 0.502 103 I N 0.764 121.124 120.570 -0.351 0.000 2.722 103 I HA 0.677 4.847 4.170 0.000 0.000 0.295 103 I C -1.743 174.247 176.117 -0.212 0.000 1.161 103 I CA -0.659 60.405 61.300 -0.394 0.000 1.032 103 I CB 1.743 39.248 38.000 -0.826 0.000 1.244 103 I HN 0.231 nan 8.210 nan 0.000 0.421 104 A N 7.134 129.957 122.820 0.006 0.000 2.572 104 A HA 0.822 5.143 4.320 0.000 0.000 0.295 104 A C -2.092 175.611 177.584 0.198 0.000 1.072 104 A CA -0.553 51.583 52.037 0.165 0.000 0.691 104 A CB 1.799 20.879 19.000 0.133 0.000 1.291 104 A HN 0.625 nan 8.150 nan 0.000 0.404 105 L N 0.936 122.266 121.223 0.178 0.000 2.365 105 L HA 0.665 5.005 4.340 0.000 0.000 0.273 105 L C -1.430 175.510 176.870 0.117 0.000 1.000 105 L CA -0.737 54.199 54.840 0.159 0.000 0.819 105 L CB 1.864 43.960 42.059 0.061 0.000 1.284 105 L HN 0.575 nan 8.230 nan 0.000 0.418 106 L N 3.450 124.760 121.223 0.146 0.000 2.376 106 L HA 0.427 4.767 4.340 0.000 0.000 0.275 106 L C -0.298 176.507 176.870 -0.109 0.000 0.987 106 L CA -0.233 54.583 54.840 -0.040 0.000 0.828 106 L CB 1.797 43.756 42.059 -0.166 0.000 1.249 106 L HN 0.391 nan 8.230 nan 0.000 0.409 107 K N 4.683 124.860 120.400 -0.373 0.000 2.262 107 K HA 0.606 4.926 4.320 0.000 0.000 0.282 107 K C -0.493 175.843 176.600 -0.440 0.000 1.066 107 K CA -0.442 55.353 56.287 -0.820 0.000 0.901 107 K CB 0.639 32.490 32.500 -1.081 0.000 1.089 107 K HN 0.656 nan 8.250 nan 0.000 0.476 108 I N 1.568 121.900 120.570 -0.397 0.000 2.676 108 I HA 0.629 4.799 4.170 0.000 0.000 0.309 108 I C -0.485 175.576 176.117 -0.095 0.000 0.990 108 I CA -0.923 60.248 61.300 -0.214 0.000 1.168 108 I CB 1.593 39.394 38.000 -0.331 0.000 1.343 108 I HN 0.698 nan 8.210 nan 0.000 0.482 109 R N 2.651 123.224 120.500 0.121 0.000 2.712 109 R HA 0.479 4.819 4.340 0.000 0.000 0.272 109 R C -0.773 175.609 176.300 0.138 0.000 1.032 109 R CA -1.089 55.098 56.100 0.145 0.000 0.874 109 R CB 0.861 31.159 30.300 -0.004 0.000 1.256 109 R HN 0.844 nan 8.270 nan 0.000 0.468 110 R N 0.263 120.762 120.500 -0.002 0.000 2.241 110 R HA -0.237 4.103 4.340 0.000 0.000 0.315 110 R C -0.603 175.760 176.300 0.105 0.000 0.981 110 R CA 1.402 57.519 56.100 0.027 0.000 1.025 110 R CB -0.079 30.231 30.300 0.016 0.000 0.771 110 R HN 0.682 nan 8.270 nan 0.000 0.428 111 c N 0.584 119.250 118.600 0.110 0.000 2.536 111 c HA 0.668 5.239 4.570 0.000 0.000 0.385 111 c C 0.509 174.757 174.090 0.264 0.000 2.253 111 c CA -0.214 56.207 56.329 0.153 0.000 1.823 111 c CB 0.729 43.245 42.510 0.009 0.000 2.000 111 c HN 0.869 nan 8.230 nan 0.000 0.444 112 A N 0.651 123.544 122.820 0.121 0.000 2.440 112 A HA 0.362 4.682 4.320 0.000 0.000 0.251 112 A C -0.229 177.431 177.584 0.127 0.000 1.089 112 A CA 0.253 52.383 52.037 0.156 0.000 0.779 112 A CB 0.059 19.038 19.000 -0.034 0.000 1.022 112 A HN 0.773 nan 8.150 nan 0.000 0.492 113 Q N 2.117 122.005 119.800 0.147 0.000 2.431 113 Q HA 0.284 4.624 4.340 0.000 0.000 0.249 113 Q C -2.426 173.626 176.000 0.087 0.000 1.025 113 Q CA -1.619 54.242 55.803 0.096 0.000 0.835 113 Q CB 1.161 29.948 28.738 0.082 0.000 1.207 113 Q HN 0.495 nan 8.270 nan 0.000 0.490 114 P HA -0.072 nan 4.420 nan 0.000 0.263 114 P C -0.525 176.811 177.300 0.061 0.000 1.175 114 P CA 0.608 63.750 63.100 0.070 0.000 0.761 114 P CB 0.684 32.423 31.700 0.065 0.000 0.794 115 S N 1.681 117.417 115.700 0.059 0.000 2.819 115 S HA 0.415 4.885 4.470 0.000 0.000 0.299 115 S C 0.792 175.415 174.600 0.038 0.000 1.192 115 S CA -0.967 57.262 58.200 0.047 0.000 0.847 115 S CB 1.379 64.609 63.200 0.050 0.000 1.224 115 S HN 0.343 nan 8.310 nan 0.000 0.537 116 R N 0.106 120.624 120.500 0.029 0.000 2.285 116 R HA -0.004 4.336 4.340 0.000 0.000 0.213 116 R C 1.375 177.677 176.300 0.003 0.000 1.068 116 R CA 1.780 57.890 56.100 0.017 0.000 1.004 116 R CB -0.547 29.761 30.300 0.014 0.000 0.873 116 R HN 0.854 nan 8.270 nan 0.000 0.467 117 T N -3.279 111.284 114.554 0.015 0.000 3.040 117 T HA 0.337 4.687 4.350 0.000 0.000 0.266 117 T C 0.505 175.216 174.700 0.019 0.000 1.005 117 T CA -0.385 61.719 62.100 0.007 0.000 0.906 117 T CB 0.313 69.200 68.868 0.032 0.000 1.082 117 T HN 0.001 nan 8.240 nan 0.000 0.531 118 I N 1.446 122.039 120.570 0.039 0.000 2.497 118 I HA 0.485 4.655 4.170 0.000 0.000 0.284 118 I C -1.157 175.004 176.117 0.074 0.000 1.060 118 I CA -0.628 60.710 61.300 0.063 0.000 1.071 118 I CB 2.078 40.135 38.000 0.096 0.000 1.216 118 I HN 0.117 nan 8.210 nan 0.000 0.442 119 Q N 3.146 123.006 119.800 0.099 0.000 2.391 119 Q HA 0.394 4.734 4.340 0.000 0.000 0.279 119 Q C -0.631 175.514 176.000 0.243 0.000 1.028 119 Q CA -0.913 54.981 55.803 0.151 0.000 0.836 119 Q CB 3.151 31.984 28.738 0.158 0.000 1.414 119 Q HN 0.718 nan 8.270 nan 0.000 0.397 120 T N -1.239 113.438 114.554 0.204 0.000 2.868 120 T HA 0.579 4.930 4.350 0.000 0.000 0.292 120 T C -0.151 174.685 174.700 0.227 0.000 1.028 120 T CA -0.541 61.681 62.100 0.204 0.000 1.059 120 T CB 0.694 69.635 68.868 0.123 0.000 0.991 120 T HN 0.426 nan 8.240 nan 0.000 0.531 121 I N 1.203 121.850 120.570 0.128 0.000 2.460 121 I HA 0.476 4.646 4.170 0.000 0.000 0.298 121 I C 0.070 176.132 176.117 -0.091 0.000 0.989 121 I CA -0.205 61.029 61.300 -0.111 0.000 1.173 121 I CB 1.890 39.611 38.000 -0.465 0.000 1.338 121 I HN 0.815 nan 8.210 nan 0.000 0.456 122 S N 6.460 122.089 115.700 -0.119 0.000 2.580 122 S HA 0.493 4.963 4.470 0.000 0.000 0.274 122 S C -0.160 174.392 174.600 -0.079 0.000 1.329 122 S CA -0.510 57.647 58.200 -0.071 0.000 1.036 122 S CB 0.436 63.600 63.200 -0.060 0.000 0.919 122 S HN 0.472 nan 8.310 nan 0.000 0.515 123 L N 3.226 124.425 121.223 -0.040 0.000 2.379 123 L HA 0.424 4.764 4.340 0.000 0.000 0.269 123 L C -2.048 174.810 176.870 -0.020 0.000 1.084 123 L CA -2.144 52.682 54.840 -0.023 0.000 0.802 123 L CB 0.446 42.504 42.059 -0.001 0.000 1.175 123 L HN 0.387 nan 8.230 nan 0.000 0.448 124 P HA 0.070 nan 4.420 nan 0.000 0.273 124 P C -0.797 176.505 177.300 0.003 0.000 1.250 124 P CA -0.418 62.683 63.100 0.002 0.000 0.793 124 P CB 0.665 32.384 31.700 0.031 0.000 1.011 125 S N 0.560 116.261 115.700 0.002 0.000 2.586 125 S HA 0.299 4.769 4.470 0.000 0.000 0.274 125 S C 0.317 174.912 174.600 -0.010 0.000 1.281 125 S CA -0.603 57.592 58.200 -0.008 0.000 1.035 125 S CB -0.296 62.901 63.200 -0.006 0.000 0.962 125 S HN 0.276 nan 8.310 nan 0.000 0.512 126 M N 4.634 124.197 119.600 -0.060 0.000 2.504 126 M HA -0.028 4.452 4.480 0.000 0.000 0.378 126 M C -0.591 175.673 176.300 -0.061 0.000 1.706 126 M CA 1.098 56.300 55.300 -0.164 0.000 1.036 126 M CB -1.764 30.709 32.600 -0.210 0.000 2.129 126 M HN 0.867 nan 8.290 nan 0.000 0.474 127 Y N 1.464 121.751 120.300 -0.021 0.000 2.987 127 Y HA -0.312 4.238 4.550 0.000 0.000 0.177 127 Y C 0.332 176.233 175.900 0.000 0.000 1.560 127 Y CA -0.056 58.032 58.100 -0.020 0.000 0.893 127 Y CB -1.217 37.194 38.460 -0.082 0.000 1.372 127 Y HN 0.784 nan 8.280 nan 0.000 0.397 128 N N 1.970 120.769 118.700 0.165 0.000 2.827 128 N HA 0.156 4.896 4.740 0.000 0.000 0.240 128 N C -1.533 173.999 175.510 0.037 0.000 1.352 128 N CA -0.427 52.665 53.050 0.071 0.000 0.760 128 N CB 0.778 39.289 38.487 0.039 0.000 1.426 128 N HN 0.236 nan 8.380 nan 0.000 0.561 129 D N 1.436 121.839 120.400 0.005 0.000 2.332 129 D HA 0.442 5.082 4.640 0.000 0.000 0.252 129 D C -2.109 174.109 176.300 -0.136 0.000 1.050 129 D CA -1.074 52.890 54.000 -0.059 0.000 0.970 129 D CB 1.265 42.013 40.800 -0.087 0.000 1.141 129 D HN 0.318 nan 8.370 nan 0.000 0.485 130 P HA 0.040 nan 4.420 nan 0.000 0.270 130 P C -0.071 177.074 177.300 -0.258 0.000 1.223 130 P CA -0.307 62.699 63.100 -0.157 0.000 0.785 130 P CB 0.576 32.199 31.700 -0.128 0.000 0.923 131 Q N 1.141 120.830 119.800 -0.185 0.000 2.364 131 Q HA 0.150 4.490 4.340 0.000 0.000 0.267 131 Q C -0.035 175.866 176.000 -0.164 0.000 0.999 131 Q CA 0.320 56.008 55.803 -0.191 0.000 0.886 131 Q CB 0.039 28.735 28.738 -0.069 0.000 1.243 131 Q HN 0.394 nan 8.270 nan 0.000 0.415 132 F N -0.002 119.950 119.950 0.003 0.000 2.553 132 F HA 0.129 4.656 4.527 0.000 0.000 0.356 132 F C 1.719 177.510 175.800 -0.016 0.000 1.142 132 F CA 1.393 59.389 58.000 -0.007 0.000 1.322 132 F CB 0.493 39.500 39.000 0.011 0.000 1.126 132 F HN 0.811 nan 8.300 nan 0.000 0.599 133 G N 1.122 110.031 108.800 0.182 0.000 2.213 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 133 G C 0.257 175.169 174.900 0.021 0.000 0.991 133 G CA -0.050 45.094 45.100 0.073 0.000 0.629 133 G HN 0.691 nan 8.290 nan 0.000 0.517 134 T N 1.919 116.480 114.554 0.011 0.000 2.926 134 T HA 0.461 4.811 4.350 0.000 0.000 0.307 134 T C 0.697 175.372 174.700 -0.042 0.000 1.059 134 T CA 0.802 62.887 62.100 -0.025 0.000 1.122 134 T CB 1.172 70.012 68.868 -0.047 0.000 0.972 134 T HN 0.294 nan 8.240 nan 0.000 0.545 135 S N 1.649 117.320 115.700 -0.048 0.000 2.489 135 S HA 0.389 4.859 4.470 0.000 0.000 0.277 135 S C -0.070 174.488 174.600 -0.069 0.000 1.230 135 S CA -0.775 57.390 58.200 -0.059 0.000 1.053 135 S CB -0.030 63.140 63.200 -0.049 0.000 0.955 135 S HN 0.735 nan 8.310 nan 0.000 0.488 136 c N 2.884 121.430 118.600 -0.090 0.000 2.614 136 c HA 0.567 5.137 4.570 0.000 0.000 0.320 136 c C 0.212 174.248 174.090 -0.090 0.000 1.200 136 c CA -1.069 55.198 56.329 -0.102 0.000 1.700 136 c CB 1.147 43.563 42.510 -0.156 0.000 2.275 136 c HN 0.801 nan 8.230 nan 0.000 0.492 137 E N 1.414 121.577 120.200 -0.061 0.000 2.214 137 E HA 0.756 5.106 4.350 0.000 0.000 0.274 137 E C -0.858 175.727 176.600 -0.024 0.000 0.977 137 E CA -0.339 56.043 56.400 -0.030 0.000 0.827 137 E CB 1.588 31.305 29.700 0.028 0.000 1.130 137 E HN 0.655 nan 8.360 nan 0.000 0.394 138 I N -1.524 119.032 120.570 -0.024 0.000 2.769 138 I HA 0.643 4.813 4.170 0.000 0.000 0.298 138 I C -0.570 175.510 176.117 -0.061 0.000 1.128 138 I CA -0.780 60.520 61.300 -0.000 0.000 1.031 138 I CB 2.299 40.319 38.000 0.034 0.000 1.235 138 I HN 0.480 nan 8.210 nan 0.000 0.423 139 T N 0.748 115.241 114.554 -0.101 0.000 2.865 139 T HA 0.982 5.332 4.350 0.000 0.000 0.294 139 T C -0.187 174.237 174.700 -0.460 0.000 1.119 139 T CA -0.642 61.251 62.100 -0.345 0.000 1.007 139 T CB 1.874 70.414 68.868 -0.548 0.000 1.225 139 T HN 1.581 nan 8.240 nan 0.000 0.515 140 G N -0.468 107.906 108.800 -0.709 0.000 2.339 140 G HA2 0.395 4.355 3.960 0.000 0.000 0.302 140 G HA3 0.395 4.355 3.960 0.000 0.000 0.302 140 G C -1.193 173.425 174.900 -0.470 0.000 1.425 140 G CA -0.931 43.862 45.100 -0.511 0.000 0.899 140 G HN 0.541 nan 8.290 nan 0.000 0.619 141 F N 1.682 121.531 119.950 -0.169 0.000 2.668 141 F HA 0.412 4.939 4.527 0.000 0.000 0.297 141 F C 1.817 177.401 175.800 -0.360 0.000 1.124 141 F CA 0.177 57.998 58.000 -0.298 0.000 1.353 141 F CB 0.588 39.237 39.000 -0.585 0.000 0.992 141 F HN 0.670 nan 8.300 nan 0.000 0.524 142 G N 0.408 109.128 108.800 -0.134 0.000 2.683 142 G HA2 0.110 4.070 3.960 0.000 0.000 0.260 142 G HA3 0.110 4.070 3.960 0.000 0.000 0.260 142 G C 0.044 174.929 174.900 -0.026 0.000 1.238 142 G CA -0.698 44.283 45.100 -0.198 0.000 0.934 142 G HN 0.129 nan 8.290 nan 0.000 0.534 143 K N -0.204 120.261 120.400 0.108 0.000 2.469 143 K HA 0.025 4.345 4.320 0.000 0.000 0.274 143 K C 0.914 177.559 176.600 0.076 0.000 0.983 143 K CA 0.354 56.747 56.287 0.178 0.000 0.974 143 K CB 0.967 33.590 32.500 0.205 0.000 0.913 143 K HN 0.592 nan 8.250 nan 0.000 0.493 144 E N 1.286 121.527 120.200 0.068 0.000 2.447 144 E HA -0.011 4.339 4.350 0.000 0.000 0.195 144 E C -0.493 176.127 176.600 0.034 0.000 1.028 144 E CA 0.328 56.742 56.400 0.023 0.000 0.876 144 E CB 0.268 29.984 29.700 0.026 0.000 0.885 144 E HN 0.478 nan 8.360 nan 0.000 0.500 145 N N -1.175 117.560 118.700 0.059 0.000 2.371 145 N HA 0.094 4.834 4.740 0.000 0.000 0.280 145 N C -0.163 175.394 175.510 0.079 0.000 1.084 145 N CA -0.211 52.875 53.050 0.061 0.000 0.892 145 N CB 2.009 40.532 38.487 0.060 0.000 1.653 145 N HN -0.243 nan 8.380 nan 0.000 0.480 146 S N -0.436 115.308 115.700 0.073 0.000 2.387 146 S HA -0.223 4.247 4.470 0.000 0.000 0.230 146 S C 1.996 176.650 174.600 0.090 0.000 1.035 146 S CA 2.031 60.280 58.200 0.081 0.000 1.014 146 S CB -0.442 62.798 63.200 0.066 0.000 0.836 146 S HN 0.870 nan 8.310 nan 0.000 0.466 147 T N -0.124 114.481 114.554 0.085 0.000 2.995 147 T HA -0.011 4.339 4.350 0.000 0.000 0.269 147 T C 0.254 175.038 174.700 0.140 0.000 1.091 147 T CA 0.372 62.529 62.100 0.097 0.000 1.128 147 T CB -0.487 68.430 68.868 0.082 0.000 0.891 147 T HN 0.106 nan 8.240 nan 0.000 0.492 148 D N 1.757 122.236 120.400 0.131 0.000 2.419 148 D HA 0.132 4.772 4.640 0.000 0.000 0.236 148 D C 0.690 177.094 176.300 0.173 0.000 1.165 148 D CA -0.034 54.047 54.000 0.135 0.000 0.882 148 D CB 0.416 41.246 40.800 0.050 0.000 1.201 148 D HN 0.574 nan 8.370 nan 0.000 0.443 149 Y N -0.707 119.596 120.300 0.005 0.000 2.498 149 Y HA 0.371 4.921 4.550 0.000 0.000 0.259 149 Y C 0.180 176.011 175.900 -0.116 0.000 1.086 149 Y CA -0.458 57.616 58.100 -0.043 0.000 1.287 149 Y CB -0.154 38.285 38.460 -0.035 0.000 1.146 149 Y HN 0.078 nan 8.280 nan 0.000 0.523 150 L N 0.816 121.749 121.223 -0.482 0.000 2.331 150 L HA 0.401 4.741 4.340 0.000 0.000 0.275 150 L C -1.003 175.795 176.870 -0.120 0.000 1.022 150 L CA -1.284 53.323 54.840 -0.388 0.000 0.812 150 L CB 1.008 42.784 42.059 -0.471 0.000 1.257 150 L HN -0.090 nan 8.230 nan 0.000 0.435 151 Y N 1.624 121.897 120.300 -0.045 0.000 2.335 151 Y HA 0.375 4.925 4.550 0.000 0.000 0.323 151 Y C -1.755 174.148 175.900 0.005 0.000 1.224 151 Y CA -3.075 55.026 58.100 0.001 0.000 1.241 151 Y CB -0.034 38.430 38.460 0.007 0.000 1.235 151 Y HN 0.353 nan 8.280 nan 0.000 0.492 152 P HA 0.060 nan 4.420 nan 0.000 0.272 152 P C 0.093 177.518 177.300 0.209 0.000 1.230 152 P CA -0.111 63.122 63.100 0.221 0.000 0.788 152 P CB 1.404 33.283 31.700 0.298 0.000 0.949 153 E N -0.191 120.106 120.200 0.162 0.000 2.170 153 E HA -0.063 4.287 4.350 0.000 0.000 0.191 153 E C 0.716 177.441 176.600 0.208 0.000 0.981 153 E CA 0.838 57.299 56.400 0.102 0.000 0.830 153 E CB 0.301 30.015 29.700 0.023 0.000 0.775 153 E HN 0.468 nan 8.360 nan 0.000 0.470 154 Q N 0.804 120.766 119.800 0.270 0.000 2.230 154 Q HA 0.266 4.606 4.340 0.000 0.000 0.253 154 Q C -0.843 175.370 176.000 0.355 0.000 0.919 154 Q CA -0.553 55.438 55.803 0.313 0.000 0.908 154 Q CB 1.175 30.004 28.738 0.151 0.000 1.245 154 Q HN -0.020 nan 8.270 nan 0.000 0.437 155 L N 2.944 124.227 121.223 0.100 0.000 2.485 155 L HA 0.249 4.589 4.340 0.000 0.000 0.275 155 L C -0.905 175.817 176.870 -0.246 0.000 1.207 155 L CA 1.010 55.584 54.840 -0.444 0.000 0.855 155 L CB 0.293 42.004 42.059 -0.581 0.000 1.114 155 L HN 0.646 nan 8.230 nan 0.000 0.485 156 K N 4.977 125.133 120.400 -0.406 0.000 2.340 156 K HA 0.773 5.093 4.320 0.000 0.000 0.244 156 K C -1.004 175.385 176.600 -0.352 0.000 0.973 156 K CA -0.888 55.173 56.287 -0.375 0.000 0.828 156 K CB 2.192 34.417 32.500 -0.457 0.000 1.226 156 K HN 0.698 nan 8.250 nan 0.000 0.437 157 M N -1.660 117.778 119.600 -0.270 0.000 2.622 157 M HA 0.589 5.069 4.480 0.000 0.000 0.276 157 M C -0.838 175.368 176.300 -0.156 0.000 1.265 157 M CA -0.410 54.768 55.300 -0.203 0.000 0.850 157 M CB 2.286 34.786 32.600 -0.166 0.000 1.720 157 M HN 0.476 nan 8.290 nan 0.000 0.465 158 T N 0.040 114.526 114.554 -0.114 0.000 2.711 158 T HA 0.794 5.144 4.350 0.000 0.000 0.302 158 T C -1.941 172.716 174.700 -0.073 0.000 1.373 158 T CA -0.560 61.484 62.100 -0.094 0.000 1.000 158 T CB 1.707 70.518 68.868 -0.096 0.000 1.483 158 T HN 0.790 nan 8.240 nan 0.000 0.499 159 V N 2.539 122.410 119.914 -0.072 0.000 2.604 159 V HA 0.826 4.946 4.120 0.000 0.000 0.305 159 V C -0.140 175.902 176.094 -0.087 0.000 1.043 159 V CA -0.551 61.706 62.300 -0.072 0.000 0.888 159 V CB 1.374 33.160 31.823 -0.063 0.000 0.995 159 V HN 0.863 nan 8.190 nan 0.000 0.429 160 V N 1.561 121.415 119.914 -0.100 0.000 3.102 160 V HA 0.681 4.801 4.120 0.000 0.000 0.312 160 V C -0.688 175.331 176.094 -0.125 0.000 1.135 160 V CA -1.211 61.017 62.300 -0.121 0.000 1.022 160 V CB 2.127 33.882 31.823 -0.114 0.000 1.056 160 V HN 0.740 nan 8.190 nan 0.000 0.436 161 K N 1.658 121.976 120.400 -0.137 0.000 2.156 161 K HA 0.568 4.888 4.320 0.000 0.000 0.271 161 K C -0.979 175.568 176.600 -0.088 0.000 0.995 161 K CA -0.770 55.453 56.287 -0.106 0.000 0.890 161 K CB 1.788 34.221 32.500 -0.111 0.000 1.073 161 K HN 0.631 nan 8.250 nan 0.000 0.454 162 L N 4.894 126.094 121.223 -0.037 0.000 2.410 162 L HA 0.212 4.552 4.340 0.000 0.000 0.273 162 L C -0.533 176.400 176.870 0.105 0.000 1.144 162 L CA 0.492 55.353 54.840 0.034 0.000 0.863 162 L CB 0.140 42.245 42.059 0.077 0.000 1.140 162 L HN 0.484 nan 8.230 nan 0.000 0.463 163 I N 3.706 124.299 120.570 0.038 0.000 2.437 163 I HA 0.308 4.479 4.170 0.000 0.000 0.298 163 I C 0.463 176.358 176.117 -0.369 0.000 0.984 163 I CA -0.614 60.640 61.300 -0.076 0.000 1.214 163 I CB 1.815 39.765 38.000 -0.083 0.000 1.365 163 I HN 0.749 nan 8.210 nan 0.000 0.469 164 S N 2.950 118.229 115.700 -0.701 0.000 2.585 164 S HA 0.117 4.587 4.470 0.000 0.000 0.273 164 S C 0.879 175.075 174.600 -0.673 0.000 1.339 164 S CA -0.143 57.182 58.200 -1.457 0.000 1.028 164 S CB 0.745 63.397 63.200 -0.914 0.000 0.906 164 S HN 0.609 nan 8.310 nan 0.000 0.528 165 H N 1.058 119.811 119.070 -0.528 0.000 2.387 165 H HA -0.012 4.544 4.556 0.000 0.000 0.299 165 H C 2.336 177.612 175.328 -0.087 0.000 1.090 165 H CA 2.075 58.029 56.048 -0.158 0.000 1.332 165 H CB -0.087 29.645 29.762 -0.050 0.000 1.386 165 H HN 0.727 nan 8.280 nan 0.000 0.516 166 R N 1.165 121.663 120.500 -0.004 0.000 2.112 166 R HA -0.212 4.128 4.340 0.000 0.000 0.242 166 R C 1.780 178.096 176.300 0.027 0.000 1.137 166 R CA 2.212 58.320 56.100 0.013 0.000 0.944 166 R CB -0.085 30.206 30.300 -0.015 0.000 0.857 166 R HN 0.470 nan 8.270 nan 0.000 0.435 167 E N -0.246 119.960 120.200 0.009 0.000 2.017 167 E HA -0.247 4.103 4.350 0.000 0.000 0.193 167 E C 2.235 178.927 176.600 0.152 0.000 0.997 167 E CA 1.436 57.893 56.400 0.094 0.000 0.804 167 E CB -0.356 29.444 29.700 0.165 0.000 0.757 167 E HN 0.425 nan 8.360 nan 0.000 0.448 168 c N 0.997 119.698 118.600 0.169 0.000 2.425 168 c HA -0.137 4.433 4.570 0.000 0.000 0.277 168 c C 2.258 176.462 174.090 0.191 0.000 1.280 168 c CA 0.744 57.200 56.329 0.212 0.000 1.744 168 c CB -0.730 41.806 42.510 0.044 0.000 1.989 168 c HN 0.382 nan 8.230 nan 0.000 0.491 169 Q N 0.274 120.159 119.800 0.141 0.000 2.294 169 Q HA -0.048 4.292 4.340 0.000 0.000 0.222 169 Q C 1.401 177.467 176.000 0.110 0.000 0.903 169 Q CA 0.295 56.188 55.803 0.150 0.000 0.966 169 Q CB -0.514 28.309 28.738 0.142 0.000 1.091 169 Q HN 0.931 nan 8.270 nan 0.000 0.438 170 H N -2.950 116.049 119.070 -0.118 0.000 3.989 170 H HA -0.370 4.186 4.556 0.000 0.000 0.250 170 H C -0.474 174.797 175.328 -0.095 0.000 0.922 170 H CA 2.192 58.142 56.048 -0.163 0.000 1.214 170 H CB -1.425 28.178 29.762 -0.265 0.000 1.249 170 H HN 0.672 nan 8.280 nan 0.000 0.319 171 Y N -1.431 118.524 120.300 -0.574 0.000 3.026 171 Y HA 0.187 4.737 4.550 0.000 0.000 0.160 171 Y C 1.760 177.357 175.900 -0.505 0.000 0.896 171 Y CA -0.095 57.631 58.100 -0.624 0.000 1.769 171 Y CB 0.131 38.217 38.460 -0.623 0.000 1.264 171 Y HN 0.015 nan 8.280 nan 0.000 0.400 172 Y N -0.690 119.669 120.300 0.098 0.000 2.901 172 Y HA 0.576 5.127 4.550 0.000 0.000 0.160 172 Y C 0.916 176.869 175.900 0.087 0.000 0.910 172 Y CA 0.356 58.516 58.100 0.101 0.000 1.697 172 Y CB 0.033 38.580 38.460 0.146 0.000 1.198 172 Y HN 0.364 nan 8.280 nan 0.000 0.416 173 G N -1.370 107.614 108.800 0.306 0.000 2.441 173 G HA2 0.042 4.002 3.960 0.000 0.000 0.222 173 G HA3 0.042 4.002 3.960 0.000 0.000 0.222 173 G C 0.439 175.435 174.900 0.161 0.000 1.254 173 G CA -0.021 45.188 45.100 0.181 0.000 0.959 173 G HN 0.098 nan 8.290 nan 0.000 0.474 174 S N 1.083 116.852 115.700 0.114 0.000 2.383 174 S HA -0.138 4.332 4.470 0.000 0.000 0.229 174 S C 2.121 176.789 174.600 0.114 0.000 1.030 174 S CA 2.126 60.382 58.200 0.094 0.000 1.002 174 S CB -0.382 62.853 63.200 0.057 0.000 0.829 174 S HN 0.797 nan 8.310 nan 0.000 0.467 175 E N 2.278 122.548 120.200 0.117 0.000 2.209 175 E HA -0.148 4.202 4.350 0.000 0.000 0.196 175 E C 0.966 177.692 176.600 0.211 0.000 0.993 175 E CA 1.074 57.547 56.400 0.121 0.000 0.819 175 E CB -0.902 28.792 29.700 -0.010 0.000 0.745 175 E HN 0.512 nan 8.360 nan 0.000 0.477 176 V N 1.300 121.358 119.914 0.240 0.000 2.455 176 V HA 0.395 4.515 4.120 0.000 0.000 0.273 176 V C 0.218 176.460 176.094 0.247 0.000 1.045 176 V CA -0.108 62.354 62.300 0.269 0.000 0.976 176 V CB 0.740 32.706 31.823 0.237 0.000 0.993 176 V HN 0.275 nan 8.190 nan 0.000 0.475 177 T N 1.248 115.956 114.554 0.257 0.000 2.922 177 T HA 0.428 4.778 4.350 0.000 0.000 0.281 177 T C 1.181 175.994 174.700 0.189 0.000 1.005 177 T CA 0.127 62.343 62.100 0.193 0.000 0.982 177 T CB 1.226 70.195 68.868 0.169 0.000 1.158 177 T HN 0.997 nan 8.240 nan 0.000 0.566 178 T N -2.148 112.405 114.554 -0.002 0.000 3.113 178 T HA 0.109 4.459 4.350 0.000 0.000 0.263 178 T C 1.176 175.770 174.700 -0.176 0.000 1.143 178 T CA 0.384 62.337 62.100 -0.245 0.000 1.090 178 T CB -0.398 68.315 68.868 -0.257 0.000 0.922 178 T HN 0.643 nan 8.240 nan 0.000 0.521 179 K N 0.160 120.573 120.400 0.022 0.000 2.417 179 K HA 0.354 4.674 4.320 0.000 0.000 0.196 179 K C 0.251 176.979 176.600 0.214 0.000 1.023 179 K CA 0.094 56.422 56.287 0.069 0.000 1.122 179 K CB 0.091 32.678 32.500 0.145 0.000 0.850 179 K HN 0.454 nan 8.250 nan 0.000 0.521 180 M N 0.697 120.440 119.600 0.239 0.000 2.716 180 M HA 0.466 4.946 4.480 0.000 0.000 0.307 180 M C -0.952 175.473 176.300 0.208 0.000 1.223 180 M CA -0.863 54.577 55.300 0.232 0.000 0.871 180 M CB 2.102 34.830 32.600 0.212 0.000 1.739 180 M HN -0.152 nan 8.290 nan 0.000 0.475 181 L N 0.342 121.630 121.223 0.109 0.000 2.422 181 L HA 0.611 4.951 4.340 0.000 0.000 0.264 181 L C -1.485 175.408 176.870 0.038 0.000 0.984 181 L CA -0.753 54.106 54.840 0.031 0.000 0.819 181 L CB 2.483 44.606 42.059 0.105 0.000 1.330 181 L HN 0.750 nan 8.230 nan 0.000 0.410 182 c N 2.092 120.659 118.600 -0.055 0.000 2.435 182 c HA 0.969 5.539 4.570 0.000 0.000 0.333 182 c C 0.161 174.252 174.090 0.003 0.000 1.202 182 c CA -0.556 55.769 56.329 -0.007 0.000 1.830 182 c CB 1.131 43.590 42.510 -0.085 0.000 2.326 182 c HN 0.876 nan 8.230 nan 0.000 0.507 183 A N 1.449 124.304 122.820 0.058 0.000 2.547 183 A HA 0.996 5.316 4.320 0.000 0.000 0.297 183 A C -0.553 177.018 177.584 -0.022 0.000 1.056 183 A CA 0.355 52.369 52.037 -0.039 0.000 0.688 183 A CB 1.316 20.200 19.000 -0.194 0.000 1.282 183 A HN 1.763 nan 8.150 nan 0.000 0.400 184 A N 0.211 122.943 122.820 -0.146 0.000 5.450 184 A HA 0.624 4.944 4.320 0.000 0.000 0.198 184 A C 0.358 177.724 177.584 -0.364 0.000 0.883 184 A CA 0.474 52.370 52.037 -0.234 0.000 0.784 184 A CB -0.700 18.094 19.000 -0.344 0.000 2.043 184 A HN 1.174 nan 8.150 nan 0.000 0.994 185 Q N -1.580 117.962 119.800 -0.430 0.000 2.072 185 Q HA -0.335 4.005 4.340 0.000 0.000 0.200 185 Q C -0.674 175.328 176.000 0.004 0.000 0.840 185 Q CA 2.092 57.808 55.803 -0.146 0.000 1.347 185 Q CB -1.215 27.485 28.738 -0.063 0.000 2.082 185 Q HN 0.763 nan 8.270 nan 0.000 0.582 186 W N -1.921 119.362 121.300 -0.028 0.000 5.770 186 W HA -0.289 4.371 4.660 0.000 0.000 0.389 186 W C 0.742 177.244 176.519 -0.028 0.000 1.469 186 W CA 0.638 57.961 57.345 -0.037 0.000 0.975 186 W CB -1.322 28.115 29.460 -0.038 0.000 2.622 186 W HN 0.092 nan 8.180 nan 0.000 1.500 187 K N -1.406 119.044 120.400 0.084 0.000 2.399 187 K HA 0.211 4.532 4.320 0.000 0.000 0.196 187 K C 0.841 177.454 176.600 0.022 0.000 1.103 187 K CA 0.643 56.963 56.287 0.055 0.000 0.986 187 K CB 1.005 33.520 32.500 0.025 0.000 0.952 187 K HN 0.094 nan 8.250 nan 0.000 0.541 188 T N 0.645 115.197 114.554 -0.004 0.000 2.893 188 T HA 0.512 4.863 4.350 0.000 0.000 0.291 188 T C -1.869 172.828 174.700 -0.006 0.000 1.028 188 T CA -0.386 61.701 62.100 -0.021 0.000 0.995 188 T CB 1.514 70.351 68.868 -0.052 0.000 1.051 188 T HN 0.069 nan 8.240 nan 0.000 0.470 189 D N 0.408 120.809 120.400 0.002 0.000 2.808 189 D HA 0.329 4.970 4.640 0.000 0.000 0.294 189 D C -0.807 175.507 176.300 0.023 0.000 1.278 189 D CA -0.247 53.770 54.000 0.029 0.000 0.756 189 D CB 1.168 42.003 40.800 0.058 0.000 1.271 189 D HN 0.601 nan 8.370 nan 0.000 0.425 190 S N -0.457 115.270 115.700 0.044 0.000 2.669 190 S HA 0.787 5.257 4.470 0.000 0.000 0.270 190 S C 0.095 174.707 174.600 0.020 0.000 1.225 190 S CA -0.471 57.746 58.200 0.029 0.000 0.991 190 S CB 1.539 64.768 63.200 0.048 0.000 0.987 190 S HN 0.736 nan 8.310 nan 0.000 0.552 191 c N -0.202 118.414 118.600 0.026 0.000 3.258 191 c HA 0.555 5.125 4.570 0.000 0.000 0.376 191 c C -1.277 172.857 174.090 0.072 0.000 1.869 191 c CA -0.465 55.895 56.329 0.051 0.000 1.189 191 c CB 0.761 43.306 42.510 0.059 0.000 2.230 191 c HN 0.988 nan 8.230 nan 0.000 0.432 192 Q N 0.487 120.354 119.800 0.113 0.000 2.315 192 Q HA 0.433 4.773 4.340 0.000 0.000 0.289 192 Q C 0.937 177.018 176.000 0.134 0.000 1.044 192 Q CA 2.072 57.968 55.803 0.156 0.000 0.920 192 Q CB 0.297 29.158 28.738 0.205 0.000 1.214 192 Q HN 1.510 nan 8.270 nan 0.000 0.392 193 G N 2.437 111.284 108.800 0.079 0.000 2.232 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 193 G C 0.422 175.309 174.900 -0.022 0.000 0.996 193 G CA 0.153 45.160 45.100 -0.154 0.000 0.626 193 G HN 0.634 nan 8.290 nan 0.000 0.509 194 D N 0.929 121.347 120.400 0.030 0.000 2.349 194 D HA 0.236 4.876 4.640 0.000 0.000 0.214 194 D C 1.157 177.510 176.300 0.087 0.000 1.063 194 D CA 0.476 54.522 54.000 0.076 0.000 0.847 194 D CB 0.375 41.200 40.800 0.042 0.000 0.933 194 D HN 0.333 nan 8.370 nan 0.000 0.513 195 S N -0.474 115.254 115.700 0.046 0.000 2.558 195 S HA 0.308 4.778 4.470 0.000 0.000 0.288 195 S C 1.563 176.121 174.600 -0.069 0.000 1.318 195 S CA 0.814 59.014 58.200 0.001 0.000 1.056 195 S CB 1.093 64.281 63.200 -0.020 0.000 0.853 195 S HN 0.470 nan 8.310 nan 0.000 0.505 196 G N 1.946 110.708 108.800 -0.065 0.000 2.253 196 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 196 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 196 G C 0.475 175.423 174.900 0.080 0.000 0.998 196 G CA 0.005 45.074 45.100 -0.052 0.000 0.621 196 G HN 1.139 nan 8.290 nan 0.000 0.524 197 G N 1.058 109.961 108.800 0.172 0.000 2.667 197 G HA2 0.530 4.490 3.960 0.000 0.000 0.250 197 G HA3 0.530 4.490 3.960 0.000 0.000 0.250 197 G C -1.813 173.244 174.900 0.263 0.000 1.212 197 G CA 0.002 45.294 45.100 0.319 0.000 0.874 197 G HN 0.415 nan 8.290 nan 0.000 0.561 198 P HA 0.300 nan 4.420 nan 0.000 0.286 198 P C -1.031 176.345 177.300 0.127 0.000 1.261 198 P CA -0.610 62.605 63.100 0.192 0.000 0.821 198 P CB 1.988 33.816 31.700 0.214 0.000 1.013 199 L N 4.228 125.468 121.223 0.028 0.000 2.318 199 L HA 0.356 4.696 4.340 0.000 0.000 0.277 199 L C -1.102 175.692 176.870 -0.126 0.000 1.008 199 L CA -0.639 54.131 54.840 -0.116 0.000 0.846 199 L CB 1.059 42.914 42.059 -0.340 0.000 1.220 199 L HN 0.028 nan 8.230 nan 0.000 0.423 200 V N 4.477 124.325 119.914 -0.110 0.000 2.394 200 V HA 0.556 4.676 4.120 0.000 0.000 0.282 200 V C -0.028 175.991 176.094 -0.126 0.000 1.031 200 V CA -0.325 61.883 62.300 -0.153 0.000 0.881 200 V CB 1.029 32.755 31.823 -0.162 0.000 0.982 200 V HN 0.924 nan 8.190 nan 0.000 0.451 201 c N 2.279 120.800 118.600 -0.133 0.000 3.044 201 c HA 0.630 5.200 4.570 0.000 0.000 0.315 201 c C 0.534 174.568 174.090 -0.092 0.000 1.320 201 c CA -0.848 55.419 56.329 -0.104 0.000 1.582 201 c CB 2.000 44.446 42.510 -0.107 0.000 2.039 201 c HN 0.779 nan 8.230 nan 0.000 0.466 202 S N 1.154 116.812 115.700 -0.070 0.000 2.448 202 S HA 0.597 5.067 4.470 0.000 0.000 0.279 202 S C -0.897 173.668 174.600 -0.058 0.000 1.195 202 S CA -0.227 57.939 58.200 -0.056 0.000 1.051 202 S CB -0.317 62.859 63.200 -0.040 0.000 0.948 202 S HN 0.581 nan 8.310 nan 0.000 0.493 203 L N 4.818 126.008 121.223 -0.056 0.000 2.406 203 L HA 0.391 4.731 4.340 0.000 0.000 0.272 203 L C -0.288 176.560 176.870 -0.037 0.000 0.980 203 L CA -0.478 54.332 54.840 -0.050 0.000 0.831 203 L CB 1.469 43.496 42.059 -0.053 0.000 1.253 203 L HN 0.865 nan 8.230 nan 0.000 0.406 204 Q N 2.866 122.648 119.800 -0.030 0.000 2.475 204 Q HA -0.205 4.135 4.340 0.000 0.000 0.280 204 Q C 0.792 176.781 176.000 -0.018 0.000 1.234 204 Q CA 1.178 56.969 55.803 -0.021 0.000 0.873 204 Q CB -1.259 27.468 28.738 -0.018 0.000 1.256 204 Q HN 1.123 nan 8.270 nan 0.000 0.475 205 G N -0.423 108.366 108.800 -0.020 0.000 2.249 205 G HA2 -0.372 3.588 3.960 0.000 0.000 0.273 205 G HA3 -0.372 3.588 3.960 0.000 0.000 0.273 205 G C -0.103 174.789 174.900 -0.013 0.000 1.036 205 G CA 0.598 45.690 45.100 -0.014 0.000 0.824 205 G HN 0.422 nan 8.290 nan 0.000 0.504 206 R N -0.836 119.651 120.500 -0.023 0.000 2.604 206 R HA 0.531 4.871 4.340 0.000 0.000 0.281 206 R C 0.209 176.479 176.300 -0.051 0.000 1.020 206 R CA -1.251 54.834 56.100 -0.026 0.000 0.899 206 R CB 0.543 30.828 30.300 -0.025 0.000 1.205 206 R HN 0.092 nan 8.270 nan 0.000 0.450 207 M N 2.920 122.485 119.600 -0.058 0.000 2.268 207 M HA 0.154 4.634 4.480 0.000 0.000 0.349 207 M C -0.500 175.683 176.300 -0.195 0.000 1.485 207 M CA 0.768 55.995 55.300 -0.121 0.000 1.094 207 M CB 0.595 33.125 32.600 -0.117 0.000 1.843 207 M HN 0.564 nan 8.290 nan 0.000 0.460 208 T N 3.608 118.043 114.554 -0.199 0.000 2.900 208 T HA 0.428 4.778 4.350 0.000 0.000 0.295 208 T C -0.181 174.390 174.700 -0.215 0.000 1.044 208 T CA -0.777 61.209 62.100 -0.191 0.000 0.995 208 T CB 2.138 70.940 68.868 -0.110 0.000 1.072 208 T HN 0.556 nan 8.240 nan 0.000 0.473 209 L N 3.180 124.280 121.223 -0.203 0.000 2.515 209 L HA 0.167 4.507 4.340 0.000 0.000 0.281 209 L C 0.781 177.606 176.870 -0.075 0.000 1.131 209 L CA 0.539 55.283 54.840 -0.159 0.000 0.905 209 L CB 0.291 42.282 42.059 -0.115 0.000 1.246 209 L HN 0.855 nan 8.230 nan 0.000 0.463 210 T N 2.588 117.095 114.554 -0.077 0.000 3.039 210 T HA 0.206 4.556 4.350 0.000 0.000 0.250 210 T C 0.640 175.344 174.700 0.007 0.000 1.052 210 T CA 0.526 62.602 62.100 -0.040 0.000 1.125 210 T CB 0.597 69.415 68.868 -0.083 0.000 0.908 210 T HN 0.726 nan 8.240 nan 0.000 0.473 211 G N 0.154 108.955 108.800 0.001 0.000 2.684 211 G HA2 0.666 4.626 3.960 0.000 0.000 0.290 211 G HA3 0.666 4.626 3.960 0.000 0.000 0.290 211 G C -1.913 173.079 174.900 0.153 0.000 1.425 211 G CA -0.844 44.312 45.100 0.092 0.000 0.822 211 G HN 0.238 nan 8.290 nan 0.000 0.482 212 I N 0.665 121.362 120.570 0.212 0.000 2.465 212 I HA 0.292 4.462 4.170 0.000 0.000 0.291 212 I C 0.077 176.315 176.117 0.203 0.000 1.014 212 I CA -1.114 60.292 61.300 0.177 0.000 1.093 212 I CB 2.235 40.275 38.000 0.068 0.000 1.267 212 I HN 0.130 nan 8.210 nan 0.000 0.431 213 V N 5.136 125.155 119.914 0.175 0.000 2.493 213 V HA -0.038 4.082 4.120 0.000 0.000 0.292 213 V C 0.864 176.935 176.094 -0.038 0.000 1.016 213 V CA 0.772 63.042 62.300 -0.051 0.000 1.097 213 V CB 0.746 32.585 31.823 0.026 0.000 0.947 213 V HN 0.981 nan 8.190 nan 0.000 0.479 214 S N 4.974 120.598 115.700 -0.127 0.000 3.066 214 S HA 0.341 4.811 4.470 0.000 0.000 0.235 214 S C 0.023 174.781 174.600 0.263 0.000 0.995 214 S CA 0.022 58.304 58.200 0.137 0.000 0.835 214 S CB 0.500 63.812 63.200 0.187 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.124 121.101 121.300 -0.126 0.000 2.923 215 W HA 0.624 5.284 4.660 0.000 0.000 0.373 215 W C -0.655 175.759 176.519 -0.175 0.000 1.205 215 W CA -0.472 56.793 57.345 -0.133 0.000 1.180 215 W CB 0.361 29.716 29.460 -0.175 0.000 1.477 215 W HN 0.590 nan 8.180 nan 0.000 0.581 216 G N 1.132 110.055 108.800 0.204 0.000 2.377 216 G HA2 0.400 4.360 3.960 0.000 0.000 0.297 216 G HA3 0.400 4.360 3.960 0.000 0.000 0.297 216 G C -2.061 172.994 174.900 0.258 0.000 1.547 216 G CA -1.171 43.950 45.100 0.035 0.000 0.833 216 G HN 0.693 nan 8.290 nan 0.000 0.583 220 c N -0.035 118.600 118.600 0.057 0.000 2.620 220 c HA 0.726 5.296 4.570 0.000 0.000 0.356 220 c C 0.870 174.998 174.090 0.063 0.000 1.082 220 c CA 0.501 56.865 56.329 0.059 0.000 1.293 220 c CB 0.108 42.653 42.510 0.058 0.000 1.836 220 c HN 2.516 nan 8.230 nan 0.000 0.453 221 A N 2.937 125.809 122.820 0.087 0.000 2.925 221 A HA -0.177 4.143 4.320 0.000 0.000 0.265 221 A C 0.505 178.159 177.584 0.117 0.000 1.419 221 A CA 1.292 53.408 52.037 0.133 0.000 0.807 221 A CB -1.862 17.198 19.000 0.100 0.000 1.043 221 A HN 0.872 nan 8.150 nan 0.000 0.600 222 L N -0.818 120.430 121.223 0.042 0.000 2.467 222 L HA 0.133 4.473 4.340 0.000 0.000 0.193 222 L C 1.538 178.225 176.870 -0.305 0.000 1.324 222 L CA 0.613 55.404 54.840 -0.081 0.000 2.976 222 L CB -0.322 41.684 42.059 -0.088 0.000 2.863 222 L HN 0.490 nan 8.230 nan 0.000 1.094 223 D N 0.853 120.048 120.400 -2.009 0.000 3.044 223 D HA -0.201 4.439 4.640 0.000 0.000 0.205 223 D C -0.315 175.473 176.300 -0.852 0.000 1.166 223 D CA 1.183 54.543 54.000 -1.067 0.000 0.701 223 D CB -0.619 39.977 40.800 -0.341 0.000 1.028 223 D HN 0.163 nan 8.370 nan 0.000 0.396 224 K N 0.032 119.911 120.400 -0.869 0.000 2.646 224 K HA 0.321 4.641 4.320 0.000 0.000 0.210 224 K C -2.582 173.894 176.600 -0.208 0.000 1.020 224 K CA -1.611 54.328 56.287 -0.580 0.000 1.040 224 K CB 1.854 34.183 32.500 -0.285 0.000 1.253 224 K HN -0.001 nan 8.250 nan 0.000 0.532 225 P HA 0.068 nan 4.420 nan 0.000 0.272 225 P C 0.462 177.785 177.300 0.039 0.000 1.240 225 P CA -0.222 62.907 63.100 0.048 0.000 0.791 225 P CB 0.703 32.337 31.700 -0.108 0.000 0.978 226 G N 0.112 108.919 108.800 0.011 0.000 2.444 226 G HA2 0.456 4.416 3.960 0.000 0.000 0.268 226 G HA3 0.456 4.416 3.960 0.000 0.000 0.268 226 G C -0.893 173.825 174.900 -0.304 0.000 1.203 226 G CA -0.316 44.686 45.100 -0.163 0.000 0.835 226 G HN 0.339 nan 8.290 nan 0.000 0.543 227 V N 1.886 121.348 119.914 -0.753 0.000 2.459 227 V HA 0.467 4.588 4.120 0.000 0.000 0.295 227 V C -0.988 174.676 176.094 -0.717 0.000 1.029 227 V CA -0.681 61.164 62.300 -0.757 0.000 0.874 227 V CB 0.974 31.882 31.823 -1.526 0.000 0.985 227 V HN 0.629 nan 8.190 nan 0.000 0.438 228 Y N 0.706 120.902 120.300 -0.172 0.000 2.524 228 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 228 Y C 0.779 176.690 175.900 0.018 0.000 1.012 228 Y CA -1.017 57.053 58.100 -0.050 0.000 1.068 228 Y CB 1.673 40.113 38.460 -0.032 0.000 1.249 228 Y HN 0.500 nan 8.280 nan 0.000 0.468 229 T N 2.726 117.385 114.554 0.175 0.000 2.779 229 T HA 0.141 4.491 4.350 0.000 0.000 0.296 229 T C 0.273 175.096 174.700 0.205 0.000 0.938 229 T CA -0.492 61.699 62.100 0.151 0.000 1.119 229 T CB -0.035 68.830 68.868 -0.005 0.000 0.891 229 T HN 0.405 nan 8.240 nan 0.000 0.526 230 R N 4.106 124.773 120.500 0.278 0.000 2.387 230 R HA 0.144 4.484 4.340 0.000 0.000 0.321 230 R C 1.143 177.680 176.300 0.394 0.000 1.174 230 R CA -0.251 56.003 56.100 0.257 0.000 1.002 230 R CB -0.371 30.006 30.300 0.128 0.000 1.028 230 R HN 0.533 nan 8.270 nan 0.000 0.482 231 V N 2.670 122.754 119.914 0.283 0.000 2.282 231 V HA -0.354 3.766 4.120 0.000 0.000 0.249 231 V C 2.297 178.596 176.094 0.342 0.000 1.057 231 V CA 2.374 64.848 62.300 0.290 0.000 1.032 231 V CB -0.582 31.332 31.823 0.153 0.000 0.645 231 V HN 0.914 nan 8.190 nan 0.000 0.447 232 S N -0.275 115.605 115.700 0.300 0.000 2.419 232 S HA -0.277 4.193 4.470 0.000 0.000 0.235 232 S C 1.700 176.527 174.600 0.379 0.000 1.019 232 S CA 1.810 60.192 58.200 0.304 0.000 0.982 232 S CB -0.681 62.721 63.200 0.336 0.000 0.789 232 S HN 0.722 nan 8.310 nan 0.000 0.490 233 H N -0.358 118.868 119.070 0.260 0.000 2.547 233 H HA 0.375 4.931 4.556 0.000 0.000 0.266 233 H C 0.073 175.262 175.328 -0.232 0.000 0.988 233 H CA -0.153 55.993 56.048 0.164 0.000 1.147 233 H CB -0.248 29.522 29.762 0.013 0.000 1.365 233 H HN 0.561 nan 8.280 nan 0.000 0.589 234 F N -1.197 118.886 119.950 0.221 0.000 2.724 234 F HA 0.193 4.720 4.527 0.000 0.000 0.310 234 F C 1.346 177.271 175.800 0.208 0.000 1.107 234 F CA -0.065 58.054 58.000 0.198 0.000 1.218 234 F CB 0.317 39.406 39.000 0.147 0.000 1.042 234 F HN 0.023 nan 8.300 nan 0.000 0.540 235 L N 0.777 122.119 121.223 0.199 0.000 2.042 235 L HA -0.145 4.195 4.340 0.000 0.000 0.210 235 L C -0.456 176.472 176.870 0.096 0.000 1.076 235 L CA 1.589 56.495 54.840 0.109 0.000 0.749 235 L CB -1.509 40.539 42.059 -0.018 0.000 0.893 235 L HN 0.065 nan 8.230 nan 0.000 0.432 236 P HA -0.208 nan 4.420 nan 0.000 0.217 236 P C 1.168 178.561 177.300 0.156 0.000 1.150 236 P CA 1.209 64.344 63.100 0.059 0.000 0.832 236 P CB -0.081 31.639 31.700 0.033 0.000 0.787 237 W N 0.545 121.913 121.300 0.115 0.000 2.355 237 W HA -0.154 4.506 4.660 0.000 0.000 0.309 237 W C 1.947 178.597 176.519 0.219 0.000 1.206 237 W CA 1.430 58.908 57.345 0.222 0.000 1.284 237 W CB -0.799 28.873 29.460 0.353 0.000 1.145 237 W HN -0.214 nan 8.180 nan 0.000 0.502 238 I N 0.513 121.299 120.570 0.359 0.000 2.208 238 I HA -0.328 3.842 4.170 0.000 0.000 0.245 238 I C 2.519 178.532 176.117 -0.172 0.000 1.097 238 I CA 1.593 62.927 61.300 0.056 0.000 1.363 238 I CB -0.704 37.382 38.000 0.143 0.000 1.051 238 I HN -0.016 nan 8.210 nan 0.000 0.413 239 R N 0.725 121.163 120.500 -0.103 0.000 2.075 239 R HA -0.109 4.232 4.340 0.000 0.000 0.232 239 R C 2.570 178.734 176.300 -0.227 0.000 1.126 239 R CA 1.764 57.768 56.100 -0.160 0.000 0.963 239 R CB -0.426 29.815 30.300 -0.098 0.000 0.858 239 R HN 0.460 nan 8.270 nan 0.000 0.435 240 S N 0.114 115.663 115.700 -0.251 0.000 2.423 240 S HA -0.107 4.363 4.470 0.000 0.000 0.231 240 S C 1.528 175.801 174.600 -0.546 0.000 1.014 240 S CA 0.800 58.781 58.200 -0.364 0.000 0.965 240 S CB -0.301 62.671 63.200 -0.380 0.000 0.785 240 S HN 0.404 nan 8.310 nan 0.000 0.495 241 H N 1.484 120.261 119.070 -0.488 0.000 2.563 241 H HA 0.154 4.710 4.556 0.000 0.000 0.264 241 H C 1.249 176.222 175.328 -0.593 0.000 0.957 241 H CA 1.434 57.152 56.048 -0.550 0.000 1.173 241 H CB 0.115 29.385 29.762 -0.821 0.000 1.420 241 H HN 0.683 nan 8.280 nan 0.000 0.551 242 T N -1.574 112.638 114.554 -0.570 0.000 3.243 242 T HA 0.187 4.537 4.350 0.000 0.000 0.264 242 T C 1.223 175.770 174.700 -0.255 0.000 1.000 242 T CA -0.523 61.136 62.100 -0.735 0.000 0.901 242 T CB 0.717 68.962 68.868 -1.038 0.000 1.083 242 T HN -0.056 nan 8.240 nan 0.000 0.559 243 K N 1.762 122.062 120.400 -0.167 0.000 2.260 243 K HA 0.386 4.707 4.320 0.000 0.000 0.191 243 K C 0.684 177.287 176.600 0.004 0.000 1.076 243 K CA 0.287 56.525 56.287 -0.082 0.000 1.077 243 K CB -0.057 32.377 32.500 -0.111 0.000 1.423 243 K HN 0.599 nan 8.250 nan 0.000 0.462 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.413 56.400 0.023 0.000 0.976 244 E CB 0.000 29.707 29.700 0.011 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440