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 2vin_1_A 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 PWIRSHTKEE 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 0.000 176.080 176.117 -0.062 0.000 1.063 16 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 16 I CB 0.000 37.923 38.000 -0.129 0.000 1.214 17 I N 4.571 125.123 120.570 -0.030 0.000 2.371 17 I HA 0.549 4.716 4.170 -0.006 0.000 0.290 17 I C 1.274 177.360 176.117 -0.053 0.000 1.028 17 I CA 0.735 62.019 61.300 -0.026 0.000 1.345 17 I CB 0.323 38.331 38.000 0.012 0.000 1.407 17 I HN 0.889 nan 8.210 nan 0.000 0.501 18 G N 4.773 113.527 108.800 -0.076 0.000 2.539 18 G HA2 0.118 4.074 3.960 -0.006 0.000 0.256 18 G HA3 0.118 4.074 3.960 -0.006 0.000 0.256 18 G C 0.382 175.194 174.900 -0.146 0.000 1.233 18 G CA 0.168 45.213 45.100 -0.092 0.000 0.936 18 G HN 1.678 nan 8.290 nan 0.000 0.571 19 G N -1.182 107.543 108.800 -0.126 0.000 2.569 19 G HA2 0.191 4.147 3.960 -0.006 0.000 0.259 19 G HA3 0.191 4.147 3.960 -0.006 0.000 0.259 19 G C -0.184 174.595 174.900 -0.202 0.000 1.263 19 G CA 1.283 46.295 45.100 -0.147 0.000 0.928 19 G HN 1.767 nan 8.290 nan 0.000 0.572 20 E N -1.223 118.835 120.200 -0.236 0.000 2.356 20 E HA 0.548 4.894 4.350 -0.006 0.000 0.275 20 E C -0.777 175.633 176.600 -0.317 0.000 0.904 20 E CA -0.840 55.418 56.400 -0.237 0.000 0.757 20 E CB 1.629 31.264 29.700 -0.109 0.000 1.232 20 E HN 0.350 nan 8.360 nan 0.000 0.442 21 F N 0.916 120.822 119.950 -0.074 0.000 2.496 21 F HA 0.224 4.750 4.527 -0.002 0.000 0.344 21 F C 1.180 176.919 175.800 -0.101 0.000 1.155 21 F CA 0.825 58.770 58.000 -0.092 0.000 1.302 21 F CB 1.036 39.997 39.000 -0.065 0.000 1.159 21 F HN 0.296 nan 8.300 nan 0.000 0.595 22 T N -0.185 114.414 114.554 0.075 0.000 2.647 22 T HA 0.639 4.986 4.350 -0.006 0.000 0.295 22 T C -0.937 173.734 174.700 -0.048 0.000 1.126 22 T CA -0.419 61.663 62.100 -0.029 0.000 1.040 22 T CB 1.408 70.209 68.868 -0.111 0.000 1.472 22 T HN 0.761 nan 8.240 nan 0.000 0.500 23 T N -0.118 114.389 114.554 -0.078 0.000 2.896 23 T HA 0.517 4.864 4.350 -0.006 0.000 0.297 23 T C 0.949 175.585 174.700 -0.106 0.000 1.108 23 T CA -0.646 61.412 62.100 -0.070 0.000 1.004 23 T CB 1.283 70.129 68.868 -0.038 0.000 1.159 23 T HN 0.386 nan 8.240 nan 0.000 0.499 24 I N 1.602 122.126 120.570 -0.076 0.000 2.423 24 I HA -0.133 4.034 4.170 -0.006 0.000 0.254 24 I C 2.466 178.507 176.117 -0.126 0.000 1.151 24 I CA 1.714 62.962 61.300 -0.087 0.000 1.421 24 I CB -0.585 37.422 38.000 0.012 0.000 1.079 24 I HN 0.926 nan 8.210 nan 0.000 0.431 25 E N -0.675 119.475 120.200 -0.083 0.000 2.209 25 E HA -0.250 4.096 4.350 -0.006 0.000 0.196 25 E C 1.313 177.841 176.600 -0.119 0.000 0.993 25 E CA 1.464 57.818 56.400 -0.077 0.000 0.819 25 E CB -0.555 29.123 29.700 -0.036 0.000 0.745 25 E HN 0.474 nan 8.360 nan 0.000 0.477 26 N N 0.418 119.031 118.700 -0.146 0.000 2.412 26 N HA -0.003 4.733 4.740 -0.006 0.000 0.184 26 N C -0.009 175.304 175.510 -0.327 0.000 1.101 26 N CA 0.554 53.510 53.050 -0.156 0.000 0.881 26 N CB 0.619 39.044 38.487 -0.102 0.000 0.969 26 N HN 0.227 nan 8.380 nan 0.000 0.459 27 Q N -0.303 119.186 119.800 -0.517 0.000 2.903 27 Q HA 0.226 4.562 4.340 -0.006 0.000 0.342 27 Q C -2.191 173.169 176.000 -1.066 0.000 0.808 27 Q CA -1.034 54.170 55.803 -0.998 0.000 1.004 27 Q CB 1.670 30.079 28.738 -0.548 0.000 1.470 27 Q HN 0.220 nan 8.270 nan 0.000 0.387 28 P HA -0.074 nan 4.420 nan 0.000 0.236 28 P C 0.722 177.925 177.300 -0.162 0.000 1.177 28 P CA 0.520 63.410 63.100 -0.350 0.000 0.773 28 P CB -0.141 31.479 31.700 -0.135 0.000 0.878 29 W N -1.615 119.757 121.300 0.121 0.000 3.047 29 W HA 0.253 4.910 4.660 -0.004 0.000 0.250 29 W C 0.473 177.068 176.519 0.127 0.000 1.314 29 W CA -0.918 56.490 57.345 0.104 0.000 1.540 29 W CB -1.660 27.851 29.460 0.084 0.000 1.127 29 W HN -0.256 nan 8.180 nan 0.000 0.679 30 F N 2.944 122.772 119.950 -0.203 0.000 2.504 30 F HA 0.454 4.977 4.527 -0.007 0.000 0.369 30 F C 0.407 176.275 175.800 0.115 0.000 1.082 30 F CA -0.857 57.142 58.000 -0.001 0.000 1.216 30 F CB 0.456 39.386 39.000 -0.118 0.000 1.108 30 F HN -0.019 nan 8.300 nan 0.000 0.554 31 A N 5.453 127.879 122.820 -0.657 0.000 2.304 31 A HA 0.785 5.101 4.320 -0.006 0.000 0.323 31 A C -0.830 176.452 177.584 -0.504 0.000 1.195 31 A CA -0.384 51.445 52.037 -0.348 0.000 0.826 31 A CB 0.639 19.546 19.000 -0.154 0.000 1.184 31 A HN 1.081 nan 8.150 nan 0.000 0.496 32 A N 3.056 125.935 122.820 0.098 0.000 2.249 32 A HA 0.653 4.970 4.320 -0.006 0.000 0.314 32 A C -0.383 177.383 177.584 0.304 0.000 1.290 32 A CA -0.300 51.985 52.037 0.413 0.000 0.893 32 A CB -0.192 19.275 19.000 0.778 0.000 1.165 32 A HN 0.723 nan 8.150 nan 0.000 0.530 33 I N 2.764 123.297 120.570 -0.062 0.000 2.354 33 I HA 0.417 4.584 4.170 -0.006 0.000 0.292 33 I C -0.911 175.091 176.117 -0.192 0.000 0.989 33 I CA -0.380 60.920 61.300 0.000 0.000 1.188 33 I CB 1.040 39.056 38.000 0.026 0.000 1.342 33 I HN 0.657 nan 8.210 nan 0.000 0.457 34 Y N 4.398 124.799 120.300 0.168 0.000 2.562 34 Y HA 0.651 5.199 4.550 -0.005 0.000 0.343 34 Y C -0.038 175.982 175.900 0.200 0.000 1.025 34 Y CA -0.973 57.230 58.100 0.172 0.000 1.082 34 Y CB 2.025 40.623 38.460 0.230 0.000 1.264 34 Y HN 0.445 nan 8.280 nan 0.000 0.478 35 R N 1.800 122.455 120.500 0.259 0.000 2.599 35 R HA 0.524 4.861 4.340 -0.006 0.000 0.295 35 R C -1.145 175.156 176.300 0.003 0.000 0.963 35 R CA -0.934 55.155 56.100 -0.019 0.000 0.883 35 R CB 1.231 31.439 30.300 -0.153 0.000 1.171 35 R HN 0.852 nan 8.270 nan 0.000 0.450 36 R N 2.383 122.841 120.500 -0.070 0.000 2.500 36 R HA 0.333 4.669 4.340 -0.006 0.000 0.277 36 R C -0.509 175.763 176.300 -0.046 0.000 1.026 36 R CA -0.331 55.752 56.100 -0.029 0.000 1.058 36 R CB 1.074 31.357 30.300 -0.028 0.000 1.078 36 R HN 0.829 nan 8.270 nan 0.000 0.509 37 S N -0.018 115.692 115.700 0.015 0.000 4.348 37 S HA -0.167 4.300 4.470 -0.006 0.000 0.670 37 S C 0.067 174.693 174.600 0.043 0.000 1.163 37 S CA -0.055 58.162 58.200 0.028 0.000 1.018 37 S CB -0.389 62.831 63.200 0.032 0.000 1.802 37 S HN 0.461 nan 8.310 nan 0.000 0.339 38 V N 4.673 124.625 119.914 0.063 0.000 2.459 38 V HA 0.782 4.899 4.120 -0.006 0.000 0.295 38 V C 0.726 176.934 176.094 0.190 0.000 1.029 38 V CA -0.012 62.354 62.300 0.110 0.000 0.874 38 V CB 1.741 33.612 31.823 0.081 0.000 0.985 38 V HN 1.295 nan 8.190 nan 0.000 0.438 39 T N 1.489 116.186 114.554 0.238 0.000 2.908 39 T HA 0.599 4.946 4.350 -0.006 0.000 0.290 39 T C -0.761 174.168 174.700 0.382 0.000 1.034 39 T CA -0.635 61.635 62.100 0.284 0.000 1.010 39 T CB 1.425 70.402 68.868 0.181 0.000 1.068 39 T HN 0.429 nan 8.240 nan 0.000 0.481 40 Y N 2.036 122.449 120.300 0.187 0.000 2.411 40 Y HA 0.407 4.954 4.550 -0.006 0.000 0.333 40 Y C 0.660 176.595 175.900 0.060 0.000 1.186 40 Y CA 0.097 58.138 58.100 -0.097 0.000 1.381 40 Y CB 0.657 39.015 38.460 -0.171 0.000 1.273 40 Y HN 0.517 nan 8.280 nan 0.000 0.546 41 V N 3.073 122.639 119.914 -0.579 0.000 2.840 41 V HA 0.123 4.240 4.120 -0.006 0.000 0.234 41 V C -0.005 175.776 176.094 -0.521 0.000 1.159 41 V CA 0.478 62.584 62.300 -0.322 0.000 1.194 41 V CB 0.539 32.292 31.823 -0.116 0.000 0.971 41 V HN 0.842 nan 8.190 nan 0.000 0.494 42 c N -1.440 116.608 118.600 -0.920 0.000 3.275 42 c HA 0.631 5.198 4.570 -0.006 0.000 0.340 42 c C 0.559 174.443 174.090 -0.343 0.000 1.366 42 c CA -0.746 55.283 56.329 -0.500 0.000 1.227 42 c CB 0.834 43.078 42.510 -0.444 0.000 1.512 42 c HN 0.572 nan 8.230 nan 0.000 0.461 43 G N 0.020 108.849 108.800 0.048 0.000 2.616 43 G HA2 0.658 4.614 3.960 -0.006 0.000 0.268 43 G HA3 0.658 4.614 3.960 -0.006 0.000 0.268 43 G C -0.090 174.751 174.900 -0.097 0.000 1.213 43 G CA 0.457 45.612 45.100 0.092 0.000 0.926 43 G HN 1.484 nan 8.290 nan 0.000 0.523 44 G N -1.763 106.882 108.800 -0.258 0.000 2.646 44 G HA2 0.534 4.490 3.960 -0.006 0.000 0.291 44 G HA3 0.534 4.490 3.960 -0.006 0.000 0.291 44 G C -1.278 173.553 174.900 -0.116 0.000 1.445 44 G CA -0.335 44.688 45.100 -0.127 0.000 0.814 44 G HN 0.826 nan 8.290 nan 0.000 0.495 45 S N -0.613 115.108 115.700 0.034 0.000 2.521 45 S HA 0.510 4.977 4.470 -0.006 0.000 0.295 45 S C -0.858 173.815 174.600 0.121 0.000 1.098 45 S CA -0.528 57.761 58.200 0.149 0.000 0.999 45 S CB 1.784 65.097 63.200 0.187 0.000 1.034 45 S HN 0.722 nan 8.310 nan 0.000 0.483 46 L N 4.750 126.072 121.223 0.165 0.000 2.325 46 L HA 0.433 4.769 4.340 -0.006 0.000 0.284 46 L C 0.585 177.531 176.870 0.127 0.000 1.089 46 L CA 0.145 55.055 54.840 0.116 0.000 0.836 46 L CB -0.074 42.048 42.059 0.104 0.000 1.184 46 L HN 0.813 nan 8.230 nan 0.000 0.444 47 I N 0.993 121.628 120.570 0.109 0.000 3.854 47 I HA 0.342 4.509 4.170 -0.006 0.000 0.312 47 I C 0.465 176.636 176.117 0.089 0.000 1.273 47 I CA 0.247 61.597 61.300 0.084 0.000 1.298 47 I CB -0.045 37.993 38.000 0.064 0.000 1.071 47 I HN 0.590 nan 8.210 nan 0.000 0.428 48 S N -0.804 114.972 115.700 0.126 0.000 2.643 48 S HA 0.518 4.985 4.470 -0.006 0.000 0.270 48 S C -2.518 172.134 174.600 0.086 0.000 1.166 48 S CA -0.894 57.376 58.200 0.118 0.000 0.815 48 S CB 1.280 64.575 63.200 0.159 0.000 1.139 48 S HN -0.250 nan 8.310 nan 0.000 0.472 49 P HA 0.100 nan 4.420 nan 0.000 0.219 49 P C 0.743 177.978 177.300 -0.108 0.000 1.146 49 P CA 0.998 64.089 63.100 -0.015 0.000 0.808 49 P CB -0.202 31.503 31.700 0.009 0.000 0.779 50 c N -4.442 114.106 118.600 -0.087 0.000 2.791 50 c HA 0.225 4.791 4.570 -0.006 0.000 0.270 50 c C 0.345 174.108 174.090 -0.546 0.000 1.257 50 c CA -0.541 55.588 56.329 -0.333 0.000 1.699 50 c CB -1.597 40.683 42.510 -0.382 0.000 1.904 50 c HN 0.204 nan 8.230 nan 0.000 0.603 51 W N 0.106 121.339 121.300 -0.111 0.000 2.619 51 W HA 0.591 5.248 4.660 -0.005 0.000 0.327 51 W C -0.849 175.617 176.519 -0.088 0.000 1.027 51 W CA -0.476 56.812 57.345 -0.094 0.000 1.233 51 W CB 1.021 30.443 29.460 -0.063 0.000 1.370 51 W HN -0.326 nan 8.180 nan 0.000 0.453 52 V N 5.480 125.469 119.914 0.124 0.000 2.483 52 V HA 0.444 4.560 4.120 -0.006 0.000 0.295 52 V C -0.221 175.949 176.094 0.128 0.000 1.035 52 V CA -1.061 61.283 62.300 0.074 0.000 0.896 52 V CB 1.638 33.445 31.823 -0.026 0.000 0.986 52 V HN 0.511 nan 8.190 nan 0.000 0.447 53 I N 3.458 124.094 120.570 0.111 0.000 2.412 53 I HA 0.677 4.843 4.170 -0.006 0.000 0.296 53 I C 0.195 176.363 176.117 0.086 0.000 0.987 53 I CA 0.586 61.956 61.300 0.116 0.000 1.180 53 I CB 1.812 39.882 38.000 0.116 0.000 1.340 53 I HN 0.790 nan 8.210 nan 0.000 0.455 54 S N 4.624 120.381 115.700 0.096 0.000 3.341 54 S HA 0.850 5.316 4.470 -0.006 0.000 0.326 54 S C -1.392 173.227 174.600 0.032 0.000 1.178 54 S CA -0.222 58.028 58.200 0.083 0.000 1.002 54 S CB 1.331 64.647 63.200 0.194 0.000 1.385 54 S HN 0.763 nan 8.310 nan 0.000 0.710 55 A N 0.917 123.708 122.820 -0.049 0.000 2.331 55 A HA 0.597 4.913 4.320 -0.006 0.000 0.320 55 A C 0.817 178.277 177.584 -0.206 0.000 1.138 55 A CA -0.213 51.714 52.037 -0.182 0.000 0.790 55 A CB 0.705 19.501 19.000 -0.340 0.000 1.206 55 A HN 0.722 nan 8.150 nan 0.000 0.470 56 T N 1.253 115.719 114.554 -0.146 0.000 2.721 56 T HA -0.230 4.116 4.350 -0.006 0.000 0.268 56 T C 1.702 176.140 174.700 -0.435 0.000 1.038 56 T CA 2.358 64.326 62.100 -0.220 0.000 1.145 56 T CB -0.555 68.130 68.868 -0.305 0.000 0.858 56 T HN 0.909 nan 8.240 nan 0.000 0.459 57 H N -0.667 118.135 119.070 -0.447 0.000 2.491 57 H HA 0.003 4.555 4.556 -0.006 0.000 0.290 57 H C 2.070 177.222 175.328 -0.293 0.000 1.050 57 H CA 1.047 56.899 56.048 -0.328 0.000 1.309 57 H CB -0.918 28.895 29.762 0.084 0.000 1.392 57 H HN 0.378 nan 8.280 nan 0.000 0.554 58 c N 0.729 118.876 118.600 -0.756 0.000 2.419 58 c HA 0.030 4.596 4.570 -0.006 0.000 0.281 58 c C 0.689 174.296 174.090 -0.805 0.000 1.336 58 c CA 0.335 56.100 56.329 -0.940 0.000 1.770 58 c CB -1.200 40.348 42.510 -1.603 0.000 1.929 58 c HN 0.358 nan 8.230 nan 0.000 0.509 59 F N 0.051 119.920 119.950 -0.134 0.000 2.639 59 F HA 0.561 5.084 4.527 -0.007 0.000 0.339 59 F C -1.696 174.097 175.800 -0.011 0.000 1.071 59 F CA -1.723 56.231 58.000 -0.077 0.000 0.994 59 F CB 0.149 39.011 39.000 -0.230 0.000 1.341 59 F HN -0.186 nan 8.300 nan 0.000 0.498 60 P HA 0.219 nan 4.420 nan 0.000 0.409 60 P C -0.722 176.680 177.300 0.171 0.000 1.396 60 P CA -0.086 63.123 63.100 0.181 0.000 1.697 60 P CB 1.208 32.980 31.700 0.119 0.000 1.767 61 K N 0.845 121.374 120.400 0.215 0.000 2.520 61 K HA 0.189 4.505 4.320 -0.006 0.000 0.256 61 K C 0.876 177.609 176.600 0.220 0.000 1.033 61 K CA -0.305 56.073 56.287 0.152 0.000 1.007 61 K CB 0.591 33.142 32.500 0.084 0.000 1.330 61 K HN -0.316 nan 8.250 nan 0.000 0.507 62 E N -0.116 120.132 120.200 0.080 0.000 3.820 62 E HA -0.324 4.022 4.350 -0.006 0.000 0.244 62 E C 0.746 177.340 176.600 -0.010 0.000 0.698 62 E CA 2.021 58.439 56.400 0.030 0.000 0.976 62 E CB -0.850 28.856 29.700 0.009 0.000 1.529 62 E HN 0.603 nan 8.360 nan 0.000 0.419 63 D N -0.858 119.496 120.400 -0.076 0.000 2.347 63 D HA -0.014 4.623 4.640 -0.006 0.000 0.215 63 D C 0.412 176.482 176.300 -0.383 0.000 0.976 63 D CA 0.659 54.484 54.000 -0.291 0.000 0.884 63 D CB -0.057 40.437 40.800 -0.511 0.000 0.915 63 D HN 0.312 nan 8.370 nan 0.000 0.526 64 Y N -0.250 120.071 120.300 0.035 0.000 2.387 64 Y HA 0.498 5.045 4.550 -0.006 0.000 0.330 64 Y C 0.466 176.390 175.900 0.040 0.000 1.133 64 Y CA -0.783 57.351 58.100 0.056 0.000 1.152 64 Y CB 1.558 40.039 38.460 0.035 0.000 1.215 64 Y HN -0.333 nan 8.280 nan 0.000 0.466 65 I N 2.659 123.383 120.570 0.256 0.000 2.498 65 I HA 0.458 4.625 4.170 -0.006 0.000 0.290 65 I C -1.276 174.973 176.117 0.221 0.000 1.032 65 I CA -0.977 60.405 61.300 0.136 0.000 1.073 65 I CB 1.886 39.924 38.000 0.063 0.000 1.251 65 I HN 0.217 nan 8.210 nan 0.000 0.426 66 V N 6.271 126.254 119.914 0.116 0.000 2.448 66 V HA 0.410 4.526 4.120 -0.006 0.000 0.295 66 V C -1.046 175.143 176.094 0.159 0.000 1.025 66 V CA -0.696 61.721 62.300 0.194 0.000 0.859 66 V CB 1.572 33.471 31.823 0.126 0.000 0.988 66 V HN 0.420 nan 8.190 nan 0.000 0.431 67 Y N 4.549 125.054 120.300 0.342 0.000 2.360 67 Y HA 0.706 5.253 4.550 -0.005 0.000 0.337 67 Y C 0.061 176.141 175.900 0.299 0.000 1.039 67 Y CA -0.572 57.724 58.100 0.326 0.000 1.109 67 Y CB 1.742 40.386 38.460 0.306 0.000 1.201 67 Y HN 0.431 nan 8.280 nan 0.000 0.458 68 L N 1.287 122.801 121.223 0.486 0.000 2.333 68 L HA 0.637 4.974 4.340 -0.006 0.000 0.269 68 L C 0.816 177.875 176.870 0.315 0.000 1.010 68 L CA -0.841 54.203 54.840 0.340 0.000 0.818 68 L CB 1.917 44.150 42.059 0.290 0.000 1.306 68 L HN 0.899 nan 8.230 nan 0.000 0.430 69 G N 1.262 110.199 108.800 0.229 0.000 2.160 69 G HA2 -0.302 3.655 3.960 -0.006 0.000 0.251 69 G HA3 -0.302 3.655 3.960 -0.006 0.000 0.251 69 G C 0.052 175.057 174.900 0.175 0.000 1.008 69 G CA 0.359 45.561 45.100 0.171 0.000 0.724 69 G HN 0.599 nan 8.290 nan 0.000 0.514 70 R N -0.040 120.604 120.500 0.241 0.000 2.295 70 R HA 0.658 4.995 4.340 -0.006 0.000 0.324 70 R C 1.191 177.657 176.300 0.278 0.000 0.968 70 R CA 0.170 56.408 56.100 0.230 0.000 0.837 70 R CB 0.863 31.320 30.300 0.263 0.000 1.133 70 R HN 0.031 nan 8.270 nan 0.000 0.450 71 S N 3.407 119.224 115.700 0.195 0.000 2.511 71 S HA 0.290 4.756 4.470 -0.006 0.000 0.214 71 S C 0.082 174.868 174.600 0.310 0.000 0.997 71 S CA -0.134 58.171 58.200 0.174 0.000 0.908 71 S CB 0.272 63.508 63.200 0.060 0.000 0.803 71 S HN 0.470 nan 8.310 nan 0.000 0.504 72 R N 0.662 121.339 120.500 0.296 0.000 2.750 72 R HA 0.395 4.731 4.340 -0.006 0.000 0.281 72 R C 0.506 176.785 176.300 -0.035 0.000 0.972 72 R CA -0.639 55.578 56.100 0.193 0.000 0.912 72 R CB 1.230 31.555 30.300 0.041 0.000 1.187 72 R HN 0.089 nan 8.270 nan 0.000 0.464 73 L N 1.198 122.243 121.223 -0.296 0.000 2.005 73 L HA -0.066 4.270 4.340 -0.006 0.000 0.207 73 L C 0.443 177.200 176.870 -0.189 0.000 1.072 73 L CA 1.557 56.017 54.840 -0.635 0.000 0.744 73 L CB 0.148 41.874 42.059 -0.555 0.000 0.895 73 L HN 0.542 nan 8.230 nan 0.000 0.433 74 N N -0.456 118.170 118.700 -0.122 0.000 2.238 74 N HA 0.095 4.831 4.740 -0.006 0.000 0.235 74 N C -0.475 174.976 175.510 -0.099 0.000 1.209 74 N CA 0.249 53.251 53.050 -0.080 0.000 0.879 74 N CB 1.019 39.486 38.487 -0.035 0.000 1.136 74 N HN 0.251 nan 8.380 nan 0.000 0.517 75 S N -0.532 115.101 115.700 -0.113 0.000 2.661 75 S HA 0.465 4.931 4.470 -0.006 0.000 0.285 75 S C -0.784 173.744 174.600 -0.121 0.000 1.138 75 S CA -0.955 57.186 58.200 -0.099 0.000 0.855 75 S CB 1.888 65.051 63.200 -0.062 0.000 1.136 75 S HN -0.067 nan 8.310 nan 0.000 0.484 76 N N 0.939 119.583 118.700 -0.093 0.000 2.518 76 N HA 0.397 5.134 4.740 -0.006 0.000 0.283 76 N C -0.933 174.553 175.510 -0.040 0.000 1.119 76 N CA -0.071 52.928 53.050 -0.085 0.000 0.983 76 N CB 1.357 39.811 38.487 -0.054 0.000 1.139 76 N HN 0.636 nan 8.380 nan 0.000 0.465 77 T N 1.051 115.593 114.554 -0.019 0.000 2.797 77 T HA 0.115 4.462 4.350 -0.006 0.000 0.279 77 T C 0.234 174.950 174.700 0.026 0.000 0.991 77 T CA -0.568 61.540 62.100 0.013 0.000 0.979 77 T CB 1.574 70.466 68.868 0.040 0.000 0.943 77 T HN 0.364 nan 8.240 nan 0.000 0.444 78 Q N 1.598 121.410 119.800 0.020 0.000 2.269 78 Q HA 0.252 4.589 4.340 -0.006 0.000 0.300 78 Q C 1.234 177.256 176.000 0.037 0.000 1.070 78 Q CA 1.493 57.309 55.803 0.023 0.000 0.957 78 Q CB -0.237 28.510 28.738 0.016 0.000 1.131 78 Q HN 1.094 nan 8.270 nan 0.000 0.377 79 G N 2.736 111.562 108.800 0.043 0.000 2.195 79 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.246 79 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.246 79 G C -0.141 174.810 174.900 0.085 0.000 0.984 79 G CA 0.296 45.429 45.100 0.056 0.000 0.633 79 G HN 0.827 nan 8.290 nan 0.000 0.525 80 E N 0.848 121.107 120.200 0.098 0.000 2.415 80 E HA 0.482 4.828 4.350 -0.006 0.000 0.262 80 E C 0.188 176.883 176.600 0.159 0.000 1.038 80 E CA -0.050 56.446 56.400 0.159 0.000 0.921 80 E CB 0.455 30.253 29.700 0.164 0.000 0.950 80 E HN 0.183 nan 8.360 nan 0.000 0.438 81 M N 2.129 121.856 119.600 0.213 0.000 2.464 81 M HA 0.323 4.799 4.480 -0.006 0.000 0.308 81 M C -0.609 175.630 176.300 -0.103 0.000 1.127 81 M CA -0.721 54.596 55.300 0.029 0.000 0.913 81 M CB 1.820 34.445 32.600 0.041 0.000 1.689 81 M HN 0.619 nan 8.290 nan 0.000 0.445 82 K N 2.221 122.325 120.400 -0.494 0.000 2.206 82 K HA 0.739 5.056 4.320 -0.006 0.000 0.264 82 K C -1.841 174.222 176.600 -0.895 0.000 0.967 82 K CA -0.173 55.705 56.287 -0.680 0.000 0.844 82 K CB 1.158 33.306 32.500 -0.586 0.000 1.099 82 K HN 0.483 nan 8.250 nan 0.000 0.441 83 F N 1.546 121.337 119.950 -0.266 0.000 2.577 83 F HA 0.360 4.884 4.527 -0.005 0.000 0.318 83 F C 0.419 176.130 175.800 -0.148 0.000 1.065 83 F CA -0.990 56.912 58.000 -0.163 0.000 0.929 83 F CB 1.624 40.552 39.000 -0.120 0.000 1.237 83 F HN 0.377 nan 8.300 nan 0.000 0.468 84 E N 0.605 120.839 120.200 0.057 0.000 2.267 84 E HA 0.479 4.825 4.350 -0.006 0.000 0.258 84 E C -0.993 175.622 176.600 0.026 0.000 1.074 84 E CA -0.754 55.659 56.400 0.023 0.000 0.915 84 E CB 2.093 31.788 29.700 -0.009 0.000 1.186 84 E HN 0.225 nan 8.360 nan 0.000 0.439 85 V N 1.563 121.480 119.914 0.005 0.000 2.350 85 V HA 0.050 4.167 4.120 -0.006 0.000 0.276 85 V C 1.340 177.392 176.094 -0.070 0.000 1.028 85 V CA -0.070 62.198 62.300 -0.053 0.000 0.860 85 V CB 1.108 32.898 31.823 -0.054 0.000 0.990 85 V HN 0.723 nan 8.190 nan 0.000 0.453 86 E N 4.098 124.222 120.200 -0.125 0.000 2.170 86 E HA -0.017 4.329 4.350 -0.006 0.000 0.191 86 E C 0.513 177.047 176.600 -0.111 0.000 0.981 86 E CA 0.405 56.734 56.400 -0.118 0.000 0.830 86 E CB 0.365 29.967 29.700 -0.163 0.000 0.775 86 E HN 0.665 nan 8.360 nan 0.000 0.470 87 N N 0.191 118.802 118.700 -0.147 0.000 2.503 87 N HA 0.147 4.884 4.740 -0.006 0.000 0.287 87 N C -2.178 173.278 175.510 -0.089 0.000 1.096 87 N CA -0.554 52.445 53.050 -0.084 0.000 0.936 87 N CB 1.554 40.015 38.487 -0.044 0.000 1.570 87 N HN 0.034 nan 8.380 nan 0.000 0.504 88 L N 5.123 126.297 121.223 -0.082 0.000 2.264 88 L HA 0.636 4.972 4.340 -0.006 0.000 0.287 88 L C -0.994 175.839 176.870 -0.061 0.000 1.039 88 L CA -0.304 54.442 54.840 -0.155 0.000 0.829 88 L CB 0.214 42.135 42.059 -0.231 0.000 1.211 88 L HN 0.513 nan 8.230 nan 0.000 0.427 89 I N 6.404 126.966 120.570 -0.014 0.000 2.330 89 I HA 0.329 4.496 4.170 -0.006 0.000 0.289 89 I C -0.444 175.737 176.117 0.108 0.000 1.001 89 I CA -0.399 60.933 61.300 0.054 0.000 1.193 89 I CB 0.999 39.026 38.000 0.044 0.000 1.345 89 I HN 0.438 nan 8.210 nan 0.000 0.461 90 L N 4.768 126.066 121.223 0.124 0.000 2.344 90 L HA 0.435 4.771 4.340 -0.006 0.000 0.272 90 L C 0.280 177.306 176.870 0.260 0.000 1.035 90 L CA -0.942 53.994 54.840 0.159 0.000 0.807 90 L CB 1.081 43.197 42.059 0.096 0.000 1.237 90 L HN 0.519 nan 8.230 nan 0.000 0.442 91 H N 3.040 122.179 119.070 0.115 0.000 2.878 91 H HA 0.002 4.554 4.556 -0.006 0.000 0.290 91 H C 0.703 176.129 175.328 0.163 0.000 1.065 91 H CA 0.277 56.365 56.048 0.067 0.000 1.477 91 H CB 1.153 30.695 29.762 -0.367 0.000 1.484 91 H HN 0.607 nan 8.280 nan 0.000 0.504 92 K N 3.760 124.317 120.400 0.261 0.000 2.218 92 K HA -0.155 4.161 4.320 -0.006 0.000 0.205 92 K C -0.116 176.683 176.600 0.332 0.000 1.046 92 K CA 1.775 58.223 56.287 0.269 0.000 0.933 92 K CB 0.278 32.896 32.500 0.197 0.000 0.728 92 K HN 0.556 nan 8.250 nan 0.000 0.454 93 D N -0.028 120.692 120.400 0.532 0.000 2.388 93 D HA -0.037 4.600 4.640 -0.006 0.000 0.221 93 D C -0.308 176.077 176.300 0.143 0.000 1.133 93 D CA -0.288 53.882 54.000 0.283 0.000 0.831 93 D CB -0.166 40.782 40.800 0.247 0.000 0.962 93 D HN 0.203 nan 8.370 nan 0.000 0.502 94 Y N 3.149 123.508 120.300 0.099 0.000 2.811 94 Y HA 0.041 4.587 4.550 -0.005 0.000 0.334 94 Y C 0.353 176.273 175.900 0.034 0.000 1.247 94 Y CA -0.070 58.048 58.100 0.029 0.000 1.526 94 Y CB 0.414 38.913 38.460 0.065 0.000 1.284 94 Y HN -0.092 nan 8.280 nan 0.000 0.586 95 S N 4.261 119.380 115.700 -0.969 0.000 2.565 95 S HA 0.916 5.383 4.470 -0.006 0.000 0.269 95 S C -1.359 172.724 174.600 -0.862 0.000 1.153 95 S CA -0.533 57.195 58.200 -0.788 0.000 0.835 95 S CB 1.207 64.205 63.200 -0.338 0.000 1.122 95 S HN 1.285 nan 8.310 nan 0.000 0.462 96 A N 1.715 124.150 122.820 -0.642 0.000 2.430 96 A HA 0.798 5.115 4.320 -0.006 0.000 0.300 96 A C 1.023 178.343 177.584 -0.440 0.000 1.124 96 A CA -1.110 50.504 52.037 -0.704 0.000 0.766 96 A CB 0.462 19.006 19.000 -0.761 0.000 1.328 96 A HN 1.122 nan 8.150 nan 0.000 0.424 97 L N 0.310 121.368 121.223 -0.276 0.000 2.143 97 L HA -0.330 4.007 4.340 -0.006 0.000 0.231 97 L C 1.776 178.128 176.870 -0.863 0.000 1.106 97 L CA 2.000 56.636 54.840 -0.338 0.000 0.827 97 L CB -0.600 41.325 42.059 -0.224 0.000 0.915 97 L HN 0.841 nan 8.230 nan 0.000 0.448 98 A N -0.655 121.412 122.820 -1.255 0.000 2.401 98 A HA 0.282 4.599 4.320 -0.006 0.000 0.259 98 A C -0.366 176.407 177.584 -1.351 0.000 1.103 98 A CA -0.177 50.654 52.037 -2.011 0.000 0.789 98 A CB -0.042 18.167 19.000 -1.319 0.000 1.035 98 A HN 0.306 nan 8.150 nan 0.000 0.491 99 H N 2.280 120.492 119.070 -1.429 0.000 2.481 99 H HA 0.315 4.868 4.556 -0.006 0.000 0.333 99 H C -0.724 174.265 175.328 -0.564 0.000 1.066 99 H CA -0.415 55.241 56.048 -0.653 0.000 1.209 99 H CB 1.007 30.667 29.762 -0.169 0.000 1.445 99 H HN 0.744 nan 8.280 nan 0.000 0.488 100 H N 2.610 121.542 119.070 -0.230 0.000 2.472 100 H HA 0.073 4.625 4.556 -0.006 0.000 0.338 100 H C 0.458 175.722 175.328 -0.108 0.000 1.133 100 H CA -0.676 55.295 56.048 -0.128 0.000 1.216 100 H CB 1.336 30.984 29.762 -0.190 0.000 1.497 100 H HN 0.717 nan 8.280 nan 0.000 0.500 101 N N 1.631 120.355 118.700 0.040 0.000 2.727 101 N HA -0.197 4.539 4.740 -0.006 0.000 0.249 101 N C -0.529 174.859 175.510 -0.203 0.000 1.048 101 N CA 0.645 53.552 53.050 -0.238 0.000 0.714 101 N CB -0.925 37.194 38.487 -0.614 0.000 0.959 101 N HN 0.639 nan 8.380 nan 0.000 0.544 102 D N 1.145 121.508 120.400 -0.062 0.000 2.551 102 D HA 0.411 5.047 4.640 -0.006 0.000 0.223 102 D C 0.080 176.267 176.300 -0.189 0.000 1.144 102 D CA 0.128 54.175 54.000 0.077 0.000 1.025 102 D CB -0.212 40.738 40.800 0.250 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 0.857 121.251 120.570 -0.295 0.000 2.743 103 I HA 0.609 4.776 4.170 -0.006 0.000 0.292 103 I C -1.858 174.125 176.117 -0.222 0.000 1.343 103 I CA -0.536 60.535 61.300 -0.382 0.000 1.038 103 I CB 1.677 39.189 38.000 -0.813 0.000 1.311 103 I HN 0.234 nan 8.210 nan 0.000 0.426 104 A N 7.125 129.953 122.820 0.013 0.000 2.556 104 A HA 0.879 5.196 4.320 -0.006 0.000 0.294 104 A C -2.129 175.603 177.584 0.247 0.000 1.091 104 A CA -0.568 51.584 52.037 0.192 0.000 0.704 104 A CB 1.976 21.073 19.000 0.161 0.000 1.300 104 A HN 0.618 nan 8.150 nan 0.000 0.406 105 L N 0.855 122.214 121.223 0.227 0.000 2.385 105 L HA 0.548 4.884 4.340 -0.006 0.000 0.273 105 L C -1.538 175.415 176.870 0.138 0.000 0.990 105 L CA -0.645 54.319 54.840 0.206 0.000 0.821 105 L CB 1.892 44.038 42.059 0.145 0.000 1.279 105 L HN 0.554 nan 8.230 nan 0.000 0.412 106 L N 4.045 125.324 121.223 0.093 0.000 2.316 106 L HA 0.395 4.731 4.340 -0.006 0.000 0.280 106 L C 0.011 176.776 176.870 -0.175 0.000 1.006 106 L CA -0.151 54.630 54.840 -0.098 0.000 0.836 106 L CB 1.412 43.332 42.059 -0.232 0.000 1.221 106 L HN 0.393 nan 8.230 nan 0.000 0.418 107 K N 5.012 125.143 120.400 -0.448 0.000 2.349 107 K HA 0.451 4.767 4.320 -0.006 0.000 0.288 107 K C -0.339 175.950 176.600 -0.520 0.000 1.058 107 K CA -0.352 55.363 56.287 -0.953 0.000 0.953 107 K CB 0.502 32.228 32.500 -1.291 0.000 0.997 107 K HN 0.675 nan 8.250 nan 0.000 0.477 108 I N 1.978 122.257 120.570 -0.485 0.000 2.498 108 I HA 0.580 4.746 4.170 -0.006 0.000 0.301 108 I C -0.465 175.550 176.117 -0.170 0.000 0.984 108 I CA -0.973 60.154 61.300 -0.287 0.000 1.204 108 I CB 1.557 39.307 38.000 -0.417 0.000 1.362 108 I HN 0.687 nan 8.210 nan 0.000 0.471 109 R N 2.727 123.258 120.500 0.051 0.000 2.752 109 R HA 0.590 4.927 4.340 -0.006 0.000 0.271 109 R C -0.948 175.483 176.300 0.218 0.000 1.026 109 R CA -1.143 55.047 56.100 0.150 0.000 0.901 109 R CB 0.798 31.099 30.300 0.001 0.000 1.243 109 R HN 0.670 nan 8.270 nan 0.000 0.463 110 R N -0.184 120.335 120.500 0.032 0.000 2.342 110 R HA -0.243 4.093 4.340 -0.006 0.000 0.302 110 R C -0.249 176.126 176.300 0.125 0.000 0.963 110 R CA 1.135 57.270 56.100 0.058 0.000 0.995 110 R CB -0.603 29.732 30.300 0.058 0.000 0.789 110 R HN 0.638 nan 8.270 nan 0.000 0.420 111 c N 0.290 118.939 118.600 0.082 0.000 2.551 111 c HA 0.624 5.191 4.570 -0.006 0.000 0.377 111 c C 1.025 175.192 174.090 0.129 0.000 1.622 111 c CA -0.331 56.020 56.329 0.037 0.000 1.980 111 c CB 0.747 43.216 42.510 -0.068 0.000 1.946 111 c HN 0.857 nan 8.230 nan 0.000 0.525 112 A N 0.534 123.321 122.820 -0.054 0.000 2.462 112 A HA 0.435 4.752 4.320 -0.006 0.000 0.243 112 A C -0.231 177.418 177.584 0.108 0.000 1.076 112 A CA 0.245 52.314 52.037 0.053 0.000 0.773 112 A CB 0.024 18.939 19.000 -0.141 0.000 1.010 112 A HN 0.794 nan 8.150 nan 0.000 0.493 113 Q N 2.403 122.299 119.800 0.160 0.000 2.368 113 Q HA 0.501 4.838 4.340 -0.006 0.000 0.256 113 Q C -2.612 173.447 176.000 0.098 0.000 0.980 113 Q CA -1.662 54.206 55.803 0.107 0.000 0.887 113 Q CB 0.784 29.581 28.738 0.098 0.000 1.221 113 Q HN 0.494 nan 8.270 nan 0.000 0.458 114 P HA 0.125 nan 4.420 nan 0.000 0.266 114 P C -1.118 176.225 177.300 0.073 0.000 1.195 114 P CA 0.105 63.252 63.100 0.078 0.000 0.768 114 P CB 1.077 32.819 31.700 0.070 0.000 0.838 115 S N 1.302 117.047 115.700 0.074 0.000 2.929 115 S HA 0.404 4.870 4.470 -0.006 0.000 0.311 115 S C 0.926 175.561 174.600 0.058 0.000 1.213 115 S CA -0.873 57.365 58.200 0.063 0.000 0.908 115 S CB 1.207 64.446 63.200 0.065 0.000 1.287 115 S HN 0.317 nan 8.310 nan 0.000 0.594 116 R N 0.237 120.765 120.500 0.047 0.000 2.148 116 R HA -0.008 4.329 4.340 -0.006 0.000 0.227 116 R C 1.598 177.918 176.300 0.032 0.000 1.103 116 R CA 2.013 58.136 56.100 0.039 0.000 0.983 116 R CB -0.574 29.744 30.300 0.030 0.000 0.874 116 R HN 0.858 nan 8.270 nan 0.000 0.451 117 T N -2.980 111.598 114.554 0.039 0.000 3.044 117 T HA 0.331 4.678 4.350 -0.006 0.000 0.260 117 T C 0.601 175.328 174.700 0.045 0.000 1.019 117 T CA -0.331 61.785 62.100 0.028 0.000 0.921 117 T CB 0.296 69.188 68.868 0.039 0.000 1.053 117 T HN 0.008 nan 8.240 nan 0.000 0.533 118 I N 1.947 122.559 120.570 0.070 0.000 2.448 118 I HA 0.438 4.604 4.170 -0.006 0.000 0.281 118 I C -0.913 175.266 176.117 0.104 0.000 1.027 118 I CA -0.655 60.701 61.300 0.094 0.000 1.111 118 I CB 1.673 39.747 38.000 0.123 0.000 1.236 118 I HN 0.117 nan 8.210 nan 0.000 0.452 119 Q N 3.332 123.213 119.800 0.134 0.000 2.421 119 Q HA 0.471 4.808 4.340 -0.006 0.000 0.280 119 Q C -0.404 175.740 176.000 0.240 0.000 1.085 119 Q CA -1.030 54.879 55.803 0.177 0.000 0.807 119 Q CB 2.884 31.748 28.738 0.210 0.000 1.405 119 Q HN 0.669 nan 8.270 nan 0.000 0.419 120 T N -1.420 113.246 114.554 0.188 0.000 2.868 120 T HA 0.568 4.914 4.350 -0.006 0.000 0.292 120 T C -0.212 174.595 174.700 0.179 0.000 1.028 120 T CA -0.528 61.676 62.100 0.173 0.000 1.059 120 T CB 0.648 69.576 68.868 0.100 0.000 0.991 120 T HN 0.449 nan 8.240 nan 0.000 0.531 121 I N 1.232 121.849 120.570 0.078 0.000 2.474 121 I HA 0.447 4.614 4.170 -0.006 0.000 0.294 121 I C -0.009 176.034 176.117 -0.124 0.000 1.005 121 I CA -0.231 60.967 61.300 -0.171 0.000 1.113 121 I CB 1.976 39.646 38.000 -0.551 0.000 1.289 121 I HN 0.836 nan 8.210 nan 0.000 0.436 122 S N 6.770 122.385 115.700 -0.142 0.000 2.562 122 S HA 0.408 4.874 4.470 -0.006 0.000 0.281 122 S C -0.027 174.519 174.600 -0.089 0.000 1.333 122 S CA -0.475 57.672 58.200 -0.089 0.000 1.052 122 S CB 0.287 63.439 63.200 -0.079 0.000 0.884 122 S HN 0.477 nan 8.310 nan 0.000 0.506 123 L N 4.096 125.289 121.223 -0.050 0.000 2.439 123 L HA 0.381 4.718 4.340 -0.006 0.000 0.261 123 L C -1.667 175.183 176.870 -0.034 0.000 1.153 123 L CA -1.885 52.935 54.840 -0.033 0.000 0.808 123 L CB 0.167 42.219 42.059 -0.011 0.000 1.126 123 L HN 0.421 nan 8.230 nan 0.000 0.460 124 P HA 0.134 nan 4.420 nan 0.000 0.276 124 P C -0.994 176.292 177.300 -0.022 0.000 1.261 124 P CA -0.509 62.580 63.100 -0.018 0.000 0.800 124 P CB 1.070 32.771 31.700 0.002 0.000 1.066 125 S N -0.006 115.679 115.700 -0.026 0.000 2.654 125 S HA 0.423 4.890 4.470 -0.006 0.000 0.283 125 S C 0.723 175.281 174.600 -0.070 0.000 1.180 125 S CA -0.858 57.317 58.200 -0.041 0.000 1.021 125 S CB 0.207 63.390 63.200 -0.028 0.000 1.018 125 S HN 0.281 nan 8.310 nan 0.000 0.532 126 M N 2.341 121.866 119.600 -0.125 0.000 2.323 126 M HA -0.044 4.433 4.480 -0.006 0.000 0.386 126 M C -0.433 175.760 176.300 -0.179 0.000 1.525 126 M CA 0.959 56.087 55.300 -0.286 0.000 0.914 126 M CB -1.430 31.005 32.600 -0.275 0.000 2.042 126 M HN 0.868 nan 8.290 nan 0.000 0.483 127 Y N 0.115 120.384 120.300 -0.051 0.000 3.305 127 Y HA -0.266 4.280 4.550 -0.006 0.000 0.214 127 Y C 0.539 176.447 175.900 0.014 0.000 1.185 127 Y CA 0.457 58.533 58.100 -0.039 0.000 1.326 127 Y CB -2.281 36.108 38.460 -0.119 0.000 1.367 127 Y HN 0.661 nan 8.280 nan 0.000 0.588 128 N N 1.964 120.729 118.700 0.108 0.000 2.696 128 N HA 0.202 4.939 4.740 -0.006 0.000 0.246 128 N C -1.197 174.351 175.510 0.064 0.000 1.057 128 N CA -0.298 52.796 53.050 0.073 0.000 0.867 128 N CB 0.629 39.135 38.487 0.033 0.000 1.141 128 N HN 0.172 nan 8.380 nan 0.000 0.517 129 D N 1.721 122.169 120.400 0.080 0.000 2.340 129 D HA 0.468 5.104 4.640 -0.006 0.000 0.240 129 D C -2.127 174.191 176.300 0.030 0.000 1.001 129 D CA -1.142 52.894 54.000 0.060 0.000 0.888 129 D CB 1.652 42.507 40.800 0.091 0.000 1.310 129 D HN 0.273 nan 8.370 nan 0.000 0.474 130 P HA 0.033 nan 4.420 nan 0.000 0.269 130 P C -0.271 177.020 177.300 -0.015 0.000 1.217 130 P CA -0.054 63.037 63.100 -0.016 0.000 0.783 130 P CB 0.553 32.237 31.700 -0.027 0.000 0.898 131 Q N 0.536 120.297 119.800 -0.064 0.000 2.394 131 Q HA 0.257 4.593 4.340 -0.006 0.000 0.248 131 Q C 0.060 175.990 176.000 -0.117 0.000 0.992 131 Q CA -0.499 55.222 55.803 -0.136 0.000 0.888 131 Q CB 0.087 28.672 28.738 -0.254 0.000 1.257 131 Q HN 0.416 nan 8.270 nan 0.000 0.462 132 F N -0.624 119.327 119.950 0.002 0.000 2.595 132 F HA 0.356 4.880 4.527 -0.006 0.000 0.359 132 F C 1.260 177.051 175.800 -0.015 0.000 1.147 132 F CA 0.331 58.328 58.000 -0.004 0.000 1.341 132 F CB -0.024 38.979 39.000 0.005 0.000 1.104 132 F HN 0.753 nan 8.300 nan 0.000 0.603 133 G N 1.331 110.262 108.800 0.219 0.000 2.241 133 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.244 133 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.244 133 G C 0.313 175.219 174.900 0.009 0.000 0.998 133 G CA -0.025 45.133 45.100 0.096 0.000 0.621 133 G HN 0.980 nan 8.290 nan 0.000 0.519 134 T N 2.316 116.863 114.554 -0.012 0.000 2.928 134 T HA 0.447 4.794 4.350 -0.006 0.000 0.305 134 T C 0.664 175.344 174.700 -0.034 0.000 1.035 134 T CA 0.852 62.933 62.100 -0.033 0.000 1.145 134 T CB 1.225 70.069 68.868 -0.039 0.000 0.963 134 T HN 0.329 nan 8.240 nan 0.000 0.545 135 S N 2.013 117.690 115.700 -0.039 0.000 2.513 135 S HA 0.442 4.908 4.470 -0.006 0.000 0.276 135 S C 0.027 174.597 174.600 -0.051 0.000 1.254 135 S CA -0.774 57.399 58.200 -0.045 0.000 1.053 135 S CB 0.127 63.303 63.200 -0.040 0.000 0.958 135 S HN 0.795 nan 8.310 nan 0.000 0.491 136 c N 2.104 120.665 118.600 -0.065 0.000 3.080 136 c HA 0.632 5.199 4.570 -0.006 0.000 0.307 136 c C -0.131 173.923 174.090 -0.060 0.000 1.311 136 c CA -1.101 55.186 56.329 -0.070 0.000 1.533 136 c CB 1.473 43.916 42.510 -0.112 0.000 1.970 136 c HN 0.959 nan 8.230 nan 0.000 0.467 137 E N 1.645 121.827 120.200 -0.031 0.000 2.191 137 E HA 0.778 5.124 4.350 -0.006 0.000 0.274 137 E C -1.098 175.510 176.600 0.014 0.000 0.948 137 E CA -0.448 55.952 56.400 -0.001 0.000 0.802 137 E CB 1.262 30.990 29.700 0.046 0.000 1.137 137 E HN 0.720 nan 8.360 nan 0.000 0.397 138 I N -0.652 119.926 120.570 0.014 0.000 2.603 138 I HA 0.597 4.763 4.170 -0.006 0.000 0.300 138 I C -0.836 175.285 176.117 0.005 0.000 1.017 138 I CA -0.839 60.493 61.300 0.054 0.000 1.098 138 I CB 2.349 40.404 38.000 0.093 0.000 1.279 138 I HN 0.395 nan 8.210 nan 0.000 0.437 139 T N 2.826 117.382 114.554 0.004 0.000 2.893 139 T HA 0.859 5.205 4.350 -0.006 0.000 0.293 139 T C -0.156 174.369 174.700 -0.293 0.000 1.027 139 T CA -0.734 61.240 62.100 -0.210 0.000 0.988 139 T CB 1.873 70.582 68.868 -0.265 0.000 1.043 139 T HN 1.220 nan 8.240 nan 0.000 0.461 140 G N 0.265 108.748 108.800 -0.528 0.000 2.368 140 G HA2 0.458 4.414 3.960 -0.006 0.000 0.293 140 G HA3 0.458 4.414 3.960 -0.006 0.000 0.293 140 G C -1.235 173.363 174.900 -0.503 0.000 1.467 140 G CA -0.727 44.108 45.100 -0.442 0.000 0.804 140 G HN 0.500 nan 8.290 nan 0.000 0.535 141 F N 1.517 121.313 119.950 -0.258 0.000 2.639 141 F HA 0.387 4.910 4.527 -0.006 0.000 0.300 141 F C 1.786 177.324 175.800 -0.436 0.000 1.109 141 F CA 0.007 57.778 58.000 -0.382 0.000 1.335 141 F CB 0.610 39.171 39.000 -0.731 0.000 1.014 141 F HN 0.627 nan 8.300 nan 0.000 0.537 142 G N 0.443 109.140 108.800 -0.173 0.000 2.684 142 G HA2 0.098 4.055 3.960 -0.006 0.000 0.255 142 G HA3 0.098 4.055 3.960 -0.006 0.000 0.255 142 G C 0.022 174.930 174.900 0.013 0.000 1.219 142 G CA -0.673 44.313 45.100 -0.189 0.000 0.901 142 G HN 0.130 nan 8.290 nan 0.000 0.548 143 K N -0.038 120.464 120.400 0.170 0.000 2.527 143 K HA -0.011 4.306 4.320 -0.006 0.000 0.278 143 K C 1.003 177.656 176.600 0.088 0.000 0.981 143 K CA 0.457 56.865 56.287 0.201 0.000 1.009 143 K CB 0.916 33.532 32.500 0.194 0.000 0.895 143 K HN 0.612 nan 8.250 nan 0.000 0.493 144 E N 1.397 121.640 120.200 0.072 0.000 2.340 144 E HA -0.034 4.312 4.350 -0.006 0.000 0.194 144 E C -0.441 176.175 176.600 0.025 0.000 0.996 144 E CA 0.468 56.882 56.400 0.023 0.000 0.869 144 E CB 0.233 29.946 29.700 0.022 0.000 0.835 144 E HN 0.499 nan 8.360 nan 0.000 0.493 145 N N -1.204 117.523 118.700 0.045 0.000 2.331 145 N HA 0.130 4.867 4.740 -0.006 0.000 0.280 145 N C -0.219 175.327 175.510 0.060 0.000 1.155 145 N CA -0.298 52.778 53.050 0.044 0.000 0.822 145 N CB 1.945 40.455 38.487 0.039 0.000 1.619 145 N HN -0.270 nan 8.380 nan 0.000 0.476 146 S N -0.337 115.398 115.700 0.057 0.000 2.387 146 S HA -0.185 4.281 4.470 -0.006 0.000 0.230 146 S C 1.808 176.450 174.600 0.071 0.000 1.035 146 S CA 1.963 60.202 58.200 0.065 0.000 1.014 146 S CB -0.436 62.796 63.200 0.053 0.000 0.836 146 S HN 0.858 nan 8.310 nan 0.000 0.466 147 T N -0.279 114.314 114.554 0.065 0.000 3.113 147 T HA 0.021 4.367 4.350 -0.006 0.000 0.263 147 T C 0.165 174.928 174.700 0.104 0.000 1.143 147 T CA 0.194 62.340 62.100 0.078 0.000 1.090 147 T CB -0.333 68.574 68.868 0.066 0.000 0.922 147 T HN 0.072 nan 8.240 nan 0.000 0.521 148 D N 1.714 122.161 120.400 0.078 0.000 2.399 148 D HA 0.166 4.802 4.640 -0.006 0.000 0.241 148 D C 0.607 176.950 176.300 0.072 0.000 1.133 148 D CA -0.253 53.770 54.000 0.038 0.000 0.890 148 D CB 0.662 41.463 40.800 0.002 0.000 1.201 148 D HN 0.575 nan 8.370 nan 0.000 0.432 149 Y N -0.199 120.094 120.300 -0.012 0.000 2.430 149 Y HA 0.383 4.929 4.550 -0.006 0.000 0.248 149 Y C 0.030 175.848 175.900 -0.136 0.000 1.108 149 Y CA -0.488 57.578 58.100 -0.057 0.000 1.264 149 Y CB 0.164 38.600 38.460 -0.041 0.000 1.172 149 Y HN 0.091 nan 8.280 nan 0.000 0.520 150 L N 0.678 121.535 121.223 -0.611 0.000 2.334 150 L HA 0.405 4.742 4.340 -0.006 0.000 0.270 150 L C -0.890 175.855 176.870 -0.209 0.000 1.018 150 L CA -1.389 53.181 54.840 -0.450 0.000 0.811 150 L CB 1.052 42.830 42.059 -0.468 0.000 1.271 150 L HN -0.074 nan 8.230 nan 0.000 0.443 151 Y N 0.906 121.170 120.300 -0.060 0.000 2.307 151 Y HA 0.321 4.866 4.550 -0.007 0.000 0.324 151 Y C -1.739 174.157 175.900 -0.007 0.000 1.238 151 Y CA -3.016 55.072 58.100 -0.020 0.000 1.280 151 Y CB -0.299 38.141 38.460 -0.033 0.000 1.248 151 Y HN 0.323 nan 8.280 nan 0.000 0.508 152 P HA -0.016 nan 4.420 nan 0.000 0.267 152 P C 0.221 177.637 177.300 0.194 0.000 1.200 152 P CA 0.008 63.238 63.100 0.218 0.000 0.772 152 P CB 1.170 33.062 31.700 0.320 0.000 0.855 153 E N 1.109 121.374 120.200 0.107 0.000 2.216 153 E HA -0.138 4.208 4.350 -0.006 0.000 0.192 153 E C 0.619 177.316 176.600 0.163 0.000 0.988 153 E CA 1.140 57.573 56.400 0.055 0.000 0.834 153 E CB -0.025 29.661 29.700 -0.023 0.000 0.772 153 E HN 0.406 nan 8.360 nan 0.000 0.479 154 Q N 0.128 120.028 119.800 0.166 0.000 2.282 154 Q HA 0.350 4.686 4.340 -0.006 0.000 0.260 154 Q C -1.112 175.025 176.000 0.228 0.000 0.964 154 Q CA -0.841 55.064 55.803 0.169 0.000 0.880 154 Q CB 1.081 29.721 28.738 -0.165 0.000 1.286 154 Q HN 0.196 nan 8.270 nan 0.000 0.445 155 L N 3.217 124.389 121.223 -0.084 0.000 2.573 155 L HA 0.070 4.407 4.340 -0.006 0.000 0.290 155 L C -0.696 176.015 176.870 -0.265 0.000 1.247 155 L CA 1.367 55.798 54.840 -0.681 0.000 0.876 155 L CB 0.172 41.789 42.059 -0.737 0.000 1.123 155 L HN 0.699 nan 8.230 nan 0.000 0.505 156 K N 4.502 124.669 120.400 -0.388 0.000 2.350 156 K HA 0.769 5.086 4.320 -0.006 0.000 0.241 156 K C -0.885 175.527 176.600 -0.313 0.000 0.994 156 K CA -0.904 55.201 56.287 -0.304 0.000 0.839 156 K CB 2.054 34.352 32.500 -0.337 0.000 1.244 156 K HN 0.640 nan 8.250 nan 0.000 0.443 157 M N -1.732 117.727 119.600 -0.236 0.000 2.618 157 M HA 0.610 5.087 4.480 -0.006 0.000 0.281 157 M C -0.580 175.639 176.300 -0.135 0.000 1.267 157 M CA -0.455 54.742 55.300 -0.172 0.000 0.845 157 M CB 2.149 34.668 32.600 -0.136 0.000 1.732 157 M HN 0.490 nan 8.290 nan 0.000 0.461 158 T N -0.239 114.262 114.554 -0.089 0.000 2.671 158 T HA 0.826 5.173 4.350 -0.006 0.000 0.300 158 T C -1.895 172.776 174.700 -0.048 0.000 1.238 158 T CA -0.568 61.488 62.100 -0.073 0.000 1.020 158 T CB 1.676 70.499 68.868 -0.074 0.000 1.503 158 T HN 0.749 nan 8.240 nan 0.000 0.497 159 V N 2.428 122.313 119.914 -0.049 0.000 2.588 159 V HA 0.771 4.887 4.120 -0.006 0.000 0.304 159 V C -0.223 175.837 176.094 -0.057 0.000 1.042 159 V CA -0.548 61.723 62.300 -0.048 0.000 0.877 159 V CB 1.371 33.168 31.823 -0.043 0.000 0.996 159 V HN 0.860 nan 8.190 nan 0.000 0.425 160 V N 1.958 121.833 119.914 -0.065 0.000 3.001 160 V HA 0.707 4.823 4.120 -0.006 0.000 0.314 160 V C -0.652 175.393 176.094 -0.081 0.000 1.099 160 V CA -1.153 61.102 62.300 -0.075 0.000 0.989 160 V CB 2.167 33.957 31.823 -0.055 0.000 1.040 160 V HN 0.745 nan 8.190 nan 0.000 0.434 161 K N 1.851 122.202 120.400 -0.081 0.000 2.138 161 K HA 0.595 4.911 4.320 -0.006 0.000 0.263 161 K C -1.273 175.307 176.600 -0.034 0.000 0.965 161 K CA -0.860 55.393 56.287 -0.056 0.000 0.868 161 K CB 1.749 34.218 32.500 -0.051 0.000 1.083 161 K HN 0.441 nan 8.250 nan 0.000 0.443 162 L N 3.457 124.676 121.223 -0.007 0.000 2.410 162 L HA 0.223 4.560 4.340 -0.006 0.000 0.273 162 L C 0.139 177.067 176.870 0.096 0.000 1.152 162 L CA 0.443 55.300 54.840 0.029 0.000 0.855 162 L CB 0.067 42.150 42.059 0.039 0.000 1.129 162 L HN 0.473 nan 8.230 nan 0.000 0.463 163 I N 2.021 122.644 120.570 0.088 0.000 2.412 163 I HA 0.266 4.433 4.170 -0.006 0.000 0.296 163 I C 0.505 176.648 176.117 0.042 0.000 0.987 163 I CA -0.632 60.705 61.300 0.061 0.000 1.180 163 I CB 1.859 39.912 38.000 0.087 0.000 1.340 163 I HN 0.730 nan 8.210 nan 0.000 0.455 164 S N 3.200 118.820 115.700 -0.134 0.000 2.573 164 S HA -0.052 4.415 4.470 -0.006 0.000 0.277 164 S C 1.091 175.672 174.600 -0.033 0.000 1.346 164 S CA -0.034 58.075 58.200 -0.152 0.000 1.034 164 S CB 0.671 63.492 63.200 -0.632 0.000 0.879 164 S HN 0.751 nan 8.310 nan 0.000 0.528 165 H N 1.809 120.862 119.070 -0.029 0.000 2.352 165 H HA -0.078 4.474 4.556 -0.006 0.000 0.299 165 H C 2.332 177.631 175.328 -0.048 0.000 1.097 165 H CA 2.297 58.342 56.048 -0.005 0.000 1.311 165 H CB -0.070 29.709 29.762 0.029 0.000 1.377 165 H HN 0.686 nan 8.280 nan 0.000 0.504 166 R N 0.442 120.876 120.500 -0.109 0.000 2.080 166 R HA -0.183 4.153 4.340 -0.006 0.000 0.236 166 R C 2.354 178.499 176.300 -0.260 0.000 1.137 166 R CA 2.048 58.041 56.100 -0.177 0.000 0.943 166 R CB -0.286 29.932 30.300 -0.137 0.000 0.846 166 R HN 0.590 nan 8.270 nan 0.000 0.431 167 E N -0.417 119.594 120.200 -0.314 0.000 2.072 167 E HA -0.206 4.140 4.350 -0.006 0.000 0.191 167 E C 1.964 178.232 176.600 -0.553 0.000 0.985 167 E CA 1.288 57.425 56.400 -0.439 0.000 0.801 167 E CB -0.189 29.255 29.700 -0.426 0.000 0.750 167 E HN 0.383 nan 8.360 nan 0.000 0.452 168 c N 1.134 119.552 118.600 -0.303 0.000 2.419 168 c HA -0.030 4.536 4.570 -0.006 0.000 0.283 168 c C 1.321 175.387 174.090 -0.040 0.000 1.373 168 c CA 0.404 56.681 56.329 -0.088 0.000 1.781 168 c CB -0.813 41.757 42.510 0.099 0.000 1.886 168 c HN 0.388 nan 8.230 nan 0.000 0.520 169 Q N 0.041 119.724 119.800 -0.194 0.000 3.006 169 Q HA 0.102 4.438 4.340 -0.006 0.000 0.260 169 Q C 0.510 176.459 176.000 -0.085 0.000 1.356 169 Q CA -0.235 55.488 55.803 -0.133 0.000 1.070 169 Q CB -0.116 28.455 28.738 -0.278 0.000 1.507 169 Q HN 0.675 nan 8.270 nan 0.000 0.568 170 H N -0.282 118.832 119.070 0.073 0.000 2.655 170 H HA -0.322 4.230 4.556 -0.006 0.000 0.273 170 H C 0.307 175.606 175.328 -0.049 0.000 1.019 170 H CA 1.737 57.797 56.048 0.019 0.000 0.968 170 H CB -0.248 29.524 29.762 0.017 0.000 1.280 170 H HN 0.523 nan 8.280 nan 0.000 0.472 171 Y N -1.041 119.188 120.300 -0.119 0.000 2.762 171 Y HA -0.001 4.546 4.550 -0.006 0.000 0.218 171 Y C 1.698 177.345 175.900 -0.422 0.000 0.960 171 Y CA 0.683 58.583 58.100 -0.333 0.000 1.070 171 Y CB -0.498 37.842 38.460 -0.200 0.000 1.045 171 Y HN -0.063 nan 8.280 nan 0.000 0.466 172 Y N -0.202 120.247 120.300 0.249 0.000 2.527 172 Y HA 0.383 4.929 4.550 -0.006 0.000 0.247 172 Y C 1.252 177.232 175.900 0.132 0.000 1.138 172 Y CA -0.338 57.881 58.100 0.198 0.000 1.228 172 Y CB 0.227 38.858 38.460 0.284 0.000 1.252 172 Y HN 0.505 nan 8.280 nan 0.000 0.531 173 G N 0.650 109.558 108.800 0.180 0.000 2.627 173 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.312 173 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.312 173 G C 1.284 176.248 174.900 0.107 0.000 1.299 173 G CA 0.691 45.849 45.100 0.097 0.000 0.989 173 G HN 0.248 nan 8.290 nan 0.000 0.547 174 S N 0.999 116.752 115.700 0.089 0.000 2.607 174 S HA 0.100 4.567 4.470 -0.006 0.000 0.224 174 S C 1.837 176.521 174.600 0.139 0.000 0.969 174 S CA 1.404 59.663 58.200 0.097 0.000 0.927 174 S CB -0.065 63.177 63.200 0.069 0.000 0.772 174 S HN 0.576 nan 8.310 nan 0.000 0.533 175 E N 0.690 120.991 120.200 0.169 0.000 2.208 175 E HA -0.015 4.331 4.350 -0.006 0.000 0.193 175 E C 0.092 176.837 176.600 0.242 0.000 0.988 175 E CA 0.444 56.938 56.400 0.158 0.000 0.828 175 E CB 0.125 29.895 29.700 0.118 0.000 0.763 175 E HN 0.208 nan 8.360 nan 0.000 0.478 176 V N 2.356 122.469 119.914 0.331 0.000 2.530 176 V HA 0.088 4.205 4.120 -0.006 0.000 0.282 176 V C 0.584 176.900 176.094 0.370 0.000 1.048 176 V CA -0.135 62.387 62.300 0.370 0.000 0.997 176 V CB 1.155 33.172 31.823 0.322 0.000 0.987 176 V HN 0.246 nan 8.190 nan 0.000 0.477 177 T N 0.393 115.155 114.554 0.347 0.000 2.919 177 T HA 0.278 4.625 4.350 -0.006 0.000 0.282 177 T C 1.218 175.998 174.700 0.134 0.000 1.020 177 T CA 0.190 62.461 62.100 0.285 0.000 0.994 177 T CB 1.527 70.520 68.868 0.208 0.000 1.180 177 T HN 0.725 nan 8.240 nan 0.000 0.566 178 T N -2.062 112.435 114.554 -0.094 0.000 3.085 178 T HA 0.116 4.462 4.350 -0.006 0.000 0.263 178 T C 1.292 175.851 174.700 -0.235 0.000 1.127 178 T CA 0.426 62.359 62.100 -0.278 0.000 1.103 178 T CB -0.419 68.310 68.868 -0.230 0.000 0.921 178 T HN 0.653 nan 8.240 nan 0.000 0.510 179 K N 0.358 120.694 120.400 -0.106 0.000 2.458 179 K HA 0.341 4.657 4.320 -0.006 0.000 0.194 179 K C 0.243 176.854 176.600 0.019 0.000 1.024 179 K CA 0.166 56.372 56.287 -0.135 0.000 1.108 179 K CB -0.029 32.487 32.500 0.027 0.000 0.846 179 K HN 0.469 nan 8.250 nan 0.000 0.518 180 M N 0.483 120.106 119.600 0.039 0.000 2.716 180 M HA 0.426 4.902 4.480 -0.006 0.000 0.307 180 M C -1.023 175.329 176.300 0.087 0.000 1.223 180 M CA -0.873 54.493 55.300 0.111 0.000 0.871 180 M CB 2.184 34.892 32.600 0.180 0.000 1.739 180 M HN -0.103 nan 8.290 nan 0.000 0.475 181 L N 0.852 122.144 121.223 0.114 0.000 2.381 181 L HA 0.554 4.890 4.340 -0.006 0.000 0.274 181 L C -1.492 175.478 176.870 0.167 0.000 0.988 181 L CA -0.600 54.315 54.840 0.124 0.000 0.824 181 L CB 1.702 43.820 42.059 0.099 0.000 1.263 181 L HN 0.816 nan 8.230 nan 0.000 0.410 182 c N 3.678 122.368 118.600 0.150 0.000 2.365 182 c HA 0.913 5.480 4.570 -0.006 0.000 0.351 182 c C 0.434 174.614 174.090 0.150 0.000 1.240 182 c CA -0.437 55.997 56.329 0.175 0.000 2.062 182 c CB 0.629 43.256 42.510 0.194 0.000 2.387 182 c HN 0.854 nan 8.230 nan 0.000 0.537 183 A N 1.768 124.704 122.820 0.193 0.000 2.549 183 A HA 0.996 5.313 4.320 -0.006 0.000 0.297 183 A C -0.489 177.170 177.584 0.125 0.000 1.061 183 A CA 0.316 52.400 52.037 0.079 0.000 0.690 183 A CB 1.362 20.285 19.000 -0.129 0.000 1.287 183 A HN 1.684 nan 8.150 nan 0.000 0.402 184 A N -0.098 122.729 122.820 0.012 0.000 5.650 184 A HA 0.585 4.902 4.320 -0.006 0.000 0.194 184 A C 0.029 177.490 177.584 -0.205 0.000 0.895 184 A CA 0.264 52.269 52.037 -0.055 0.000 0.804 184 A CB -0.447 18.511 19.000 -0.070 0.000 2.103 184 A HN 0.968 nan 8.150 nan 0.000 1.022 185 Q N -1.196 118.353 119.800 -0.419 0.000 2.253 185 Q HA -0.301 4.035 4.340 -0.006 0.000 0.216 185 Q C -0.496 175.463 176.000 -0.068 0.000 0.967 185 Q CA 2.183 57.867 55.803 -0.197 0.000 1.030 185 Q CB -1.223 27.475 28.738 -0.067 0.000 1.299 185 Q HN 0.832 nan 8.270 nan 0.000 0.541 186 W N -1.444 119.846 121.300 -0.017 0.000 4.435 186 W HA -0.309 4.347 4.660 -0.006 0.000 0.351 186 W C 1.029 177.535 176.519 -0.021 0.000 1.319 186 W CA 0.907 58.237 57.345 -0.025 0.000 0.791 186 W CB -2.002 27.433 29.460 -0.043 0.000 2.419 186 W HN 0.165 nan 8.180 nan 0.000 1.406 187 K N -1.123 119.322 120.400 0.075 0.000 2.360 187 K HA 0.180 4.497 4.320 -0.006 0.000 0.196 187 K C 0.849 177.464 176.600 0.024 0.000 1.049 187 K CA 0.742 57.059 56.287 0.050 0.000 1.049 187 K CB 1.179 33.688 32.500 0.015 0.000 0.881 187 K HN 0.016 nan 8.250 nan 0.000 0.542 188 T N 0.233 114.795 114.554 0.013 0.000 2.916 188 T HA 0.343 4.690 4.350 -0.006 0.000 0.305 188 T C -2.165 172.549 174.700 0.023 0.000 1.119 188 T CA -0.611 61.488 62.100 -0.001 0.000 1.008 188 T CB 1.753 70.600 68.868 -0.035 0.000 1.129 188 T HN 0.006 nan 8.240 nan 0.000 0.480 189 D N 0.582 121.000 120.400 0.030 0.000 2.694 189 D HA 0.376 5.013 4.640 -0.006 0.000 0.260 189 D C -0.609 175.722 176.300 0.052 0.000 1.250 189 D CA -0.213 53.826 54.000 0.064 0.000 0.763 189 D CB 1.782 42.638 40.800 0.092 0.000 1.311 189 D HN 0.618 nan 8.370 nan 0.000 0.420 190 S N -0.201 115.547 115.700 0.080 0.000 2.603 190 S HA 0.668 5.135 4.470 -0.006 0.000 0.268 190 S C 0.203 174.820 174.600 0.030 0.000 1.317 190 S CA -0.491 57.739 58.200 0.051 0.000 1.012 190 S CB 1.332 64.569 63.200 0.061 0.000 0.926 190 S HN 0.650 nan 8.310 nan 0.000 0.539 191 c N 0.267 118.884 118.600 0.027 0.000 3.335 191 c HA 0.513 5.080 4.570 -0.006 0.000 0.356 191 c C -0.569 173.558 174.090 0.061 0.000 1.570 191 c CA -0.586 55.770 56.329 0.045 0.000 1.271 191 c CB 1.301 43.847 42.510 0.059 0.000 1.873 191 c HN 1.077 nan 8.230 nan 0.000 0.439 192 Q N 0.408 120.268 119.800 0.100 0.000 2.286 192 Q HA 0.385 4.722 4.340 -0.006 0.000 0.290 192 Q C 1.064 177.168 176.000 0.173 0.000 1.049 192 Q CA 1.871 57.761 55.803 0.146 0.000 0.923 192 Q CB 0.256 29.105 28.738 0.185 0.000 1.183 192 Q HN 1.550 nan 8.270 nan 0.000 0.383 193 G N 3.648 112.517 108.800 0.114 0.000 2.213 193 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.226 193 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.226 193 G C 0.348 175.229 174.900 -0.031 0.000 0.992 193 G CA 0.211 45.249 45.100 -0.104 0.000 0.632 193 G HN 0.750 nan 8.290 nan 0.000 0.511 194 D N 1.069 121.479 120.400 0.018 0.000 2.349 194 D HA 0.194 4.830 4.640 -0.006 0.000 0.215 194 D C 1.314 177.658 176.300 0.073 0.000 1.016 194 D CA 0.647 54.685 54.000 0.064 0.000 0.870 194 D CB 0.165 40.987 40.800 0.038 0.000 0.917 194 D HN 0.366 nan 8.370 nan 0.000 0.524 195 S N -0.462 115.256 115.700 0.030 0.000 2.558 195 S HA 0.275 4.741 4.470 -0.006 0.000 0.291 195 S C 1.587 176.131 174.600 -0.092 0.000 1.306 195 S CA 0.827 59.005 58.200 -0.037 0.000 1.056 195 S CB 0.978 64.149 63.200 -0.048 0.000 0.836 195 S HN 0.476 nan 8.310 nan 0.000 0.504 196 G N 1.930 110.668 108.800 -0.104 0.000 2.241 196 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.244 196 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.244 196 G C 0.405 175.329 174.900 0.039 0.000 0.998 196 G CA -0.030 45.019 45.100 -0.086 0.000 0.621 196 G HN 1.126 nan 8.290 nan 0.000 0.519 197 G N 0.704 109.583 108.800 0.133 0.000 2.580 197 G HA2 0.657 4.613 3.960 -0.006 0.000 0.278 197 G HA3 0.657 4.613 3.960 -0.006 0.000 0.278 197 G C -2.290 172.770 174.900 0.266 0.000 1.212 197 G CA -0.488 44.778 45.100 0.276 0.000 0.939 197 G HN 0.321 nan 8.290 nan 0.000 0.513 198 P HA 0.250 nan 4.420 nan 0.000 0.290 198 P C -0.929 176.493 177.300 0.203 0.000 1.276 198 P CA -0.540 62.714 63.100 0.257 0.000 0.808 198 P CB 1.923 33.835 31.700 0.354 0.000 0.966 199 L N 5.152 126.441 121.223 0.110 0.000 2.264 199 L HA 0.318 4.655 4.340 -0.006 0.000 0.287 199 L C -0.884 175.948 176.870 -0.064 0.000 1.039 199 L CA -0.492 54.320 54.840 -0.047 0.000 0.829 199 L CB 0.746 42.611 42.059 -0.323 0.000 1.211 199 L HN 0.049 nan 8.230 nan 0.000 0.427 200 V N 4.840 124.730 119.914 -0.040 0.000 2.394 200 V HA 0.422 4.539 4.120 -0.006 0.000 0.282 200 V C -0.246 175.797 176.094 -0.085 0.000 1.031 200 V CA -0.396 61.850 62.300 -0.090 0.000 0.881 200 V CB 1.208 32.977 31.823 -0.089 0.000 0.982 200 V HN 0.891 nan 8.190 nan 0.000 0.451 201 c N 3.064 121.603 118.600 -0.101 0.000 2.456 201 c HA 0.550 5.117 4.570 -0.006 0.000 0.325 201 c C 0.725 174.770 174.090 -0.076 0.000 1.217 201 c CA -0.771 55.511 56.329 -0.077 0.000 1.687 201 c CB 1.428 43.897 42.510 -0.070 0.000 2.270 201 c HN 0.801 nan 8.230 nan 0.000 0.499 202 S N 2.688 118.356 115.700 -0.054 0.000 2.405 202 S HA 0.478 4.945 4.470 -0.006 0.000 0.291 202 S C -0.650 173.924 174.600 -0.043 0.000 1.137 202 S CA -0.238 57.934 58.200 -0.047 0.000 1.061 202 S CB -0.325 62.859 63.200 -0.028 0.000 1.001 202 S HN 0.645 nan 8.310 nan 0.000 0.507 203 L N 5.424 126.619 121.223 -0.046 0.000 2.343 203 L HA 0.391 4.728 4.340 -0.006 0.000 0.278 203 L C -0.015 176.836 176.870 -0.032 0.000 0.996 203 L CA -0.333 54.484 54.840 -0.038 0.000 0.831 203 L CB 1.119 43.155 42.059 -0.039 0.000 1.232 203 L HN 0.867 nan 8.230 nan 0.000 0.413 204 Q N 3.172 122.956 119.800 -0.026 0.000 2.453 204 Q HA -0.248 4.088 4.340 -0.006 0.000 0.294 204 Q C 0.997 176.985 176.000 -0.020 0.000 1.295 204 Q CA 0.738 56.528 55.803 -0.021 0.000 0.853 204 Q CB -1.445 27.281 28.738 -0.019 0.000 1.193 204 Q HN 1.189 nan 8.270 nan 0.000 0.461 205 G N -0.278 108.510 108.800 -0.020 0.000 2.234 205 G HA2 -0.391 3.566 3.960 -0.006 0.000 0.260 205 G HA3 -0.391 3.566 3.960 -0.006 0.000 0.260 205 G C 0.122 175.011 174.900 -0.018 0.000 0.987 205 G CA 0.490 45.581 45.100 -0.015 0.000 0.625 205 G HN 0.412 nan 8.290 nan 0.000 0.532 206 R N 0.291 120.773 120.500 -0.029 0.000 2.514 206 R HA 0.634 4.971 4.340 -0.006 0.000 0.301 206 R C 0.613 176.872 176.300 -0.068 0.000 0.962 206 R CA -0.998 55.078 56.100 -0.040 0.000 0.882 206 R CB 0.322 30.598 30.300 -0.040 0.000 1.143 206 R HN 0.093 nan 8.270 nan 0.000 0.452 207 M N 3.323 122.867 119.600 -0.093 0.000 2.251 207 M HA 0.132 4.608 4.480 -0.006 0.000 0.346 207 M C -0.526 175.636 176.300 -0.231 0.000 1.499 207 M CA 0.582 55.777 55.300 -0.176 0.000 1.128 207 M CB 0.721 33.169 32.600 -0.253 0.000 1.809 207 M HN 0.560 nan 8.290 nan 0.000 0.464 208 T N 3.849 118.280 114.554 -0.205 0.000 2.841 208 T HA 0.441 4.787 4.350 -0.006 0.000 0.283 208 T C -0.358 174.226 174.700 -0.194 0.000 1.000 208 T CA -0.685 61.312 62.100 -0.173 0.000 0.977 208 T CB 2.006 70.815 68.868 -0.099 0.000 0.979 208 T HN 0.542 nan 8.240 nan 0.000 0.446 209 L N 3.632 124.748 121.223 -0.179 0.000 2.462 209 L HA 0.284 4.620 4.340 -0.006 0.000 0.283 209 L C 1.255 178.094 176.870 -0.053 0.000 1.166 209 L CA 0.761 55.524 54.840 -0.129 0.000 0.964 209 L CB -0.441 41.557 42.059 -0.102 0.000 1.294 209 L HN 0.735 nan 8.230 nan 0.000 0.449 210 T N 2.356 116.878 114.554 -0.054 0.000 2.937 210 T HA 0.278 4.625 4.350 -0.006 0.000 0.260 210 T C 0.659 175.367 174.700 0.013 0.000 1.051 210 T CA 0.782 62.869 62.100 -0.021 0.000 1.141 210 T CB 0.087 68.925 68.868 -0.049 0.000 0.879 210 T HN 0.681 nan 8.240 nan 0.000 0.459 211 G N -0.079 108.725 108.800 0.007 0.000 2.694 211 G HA2 0.693 4.650 3.960 -0.006 0.000 0.290 211 G HA3 0.693 4.650 3.960 -0.006 0.000 0.290 211 G C -1.755 173.238 174.900 0.156 0.000 1.386 211 G CA -0.767 44.385 45.100 0.087 0.000 0.872 211 G HN 0.263 nan 8.290 nan 0.000 0.475 212 I N 0.683 121.384 120.570 0.219 0.000 2.466 212 I HA 0.233 4.400 4.170 -0.006 0.000 0.289 212 I C 0.010 176.233 176.117 0.178 0.000 1.026 212 I CA -1.024 60.382 61.300 0.177 0.000 1.078 212 I CB 2.371 40.404 38.000 0.055 0.000 1.249 212 I HN 0.155 nan 8.210 nan 0.000 0.429 213 V N 5.075 125.080 119.914 0.151 0.000 2.506 213 V HA -0.079 4.038 4.120 -0.006 0.000 0.296 213 V C 0.945 176.944 176.094 -0.158 0.000 1.004 213 V CA 0.886 63.100 62.300 -0.143 0.000 1.150 213 V CB 0.609 32.418 31.823 -0.023 0.000 0.911 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.171 120.702 115.700 -0.280 0.000 2.979 214 S HA 0.318 4.784 4.470 -0.006 0.000 0.243 214 S C 0.008 174.618 174.600 0.016 0.000 1.036 214 S CA 0.092 58.280 58.200 -0.019 0.000 0.846 214 S CB 0.524 63.786 63.200 0.104 0.000 0.806 214 S HN 0.905 nan 8.310 nan 0.000 0.568 215 W N -0.381 120.734 121.300 -0.309 0.000 2.937 215 W HA 0.575 5.231 4.660 -0.006 0.000 0.360 215 W C -0.553 175.821 176.519 -0.243 0.000 1.215 215 W CA -0.445 56.715 57.345 -0.309 0.000 1.183 215 W CB 0.245 29.528 29.460 -0.295 0.000 1.458 215 W HN 0.568 nan 8.180 nan 0.000 0.574 216 G N 1.073 109.954 108.800 0.134 0.000 2.313 216 G HA2 0.403 4.359 3.960 -0.006 0.000 0.296 216 G HA3 0.403 4.359 3.960 -0.006 0.000 0.296 216 G C -2.148 172.908 174.900 0.260 0.000 1.356 216 G CA -0.977 44.128 45.100 0.007 0.000 0.833 216 G HN 0.718 nan 8.290 nan 0.000 0.552 220 c N -0.027 118.607 118.600 0.057 0.000 2.446 220 c HA 0.746 5.313 4.570 -0.006 0.000 0.329 220 c C 0.976 175.109 174.090 0.072 0.000 1.166 220 c CA 0.527 56.895 56.329 0.065 0.000 1.341 220 c CB 0.178 42.724 42.510 0.059 0.000 1.970 220 c HN 2.499 nan 8.230 nan 0.000 0.452 221 A N 3.009 125.895 122.820 0.110 0.000 2.822 221 A HA -0.173 4.144 4.320 -0.006 0.000 0.287 221 A C 0.443 178.100 177.584 0.121 0.000 1.479 221 A CA 1.299 53.432 52.037 0.160 0.000 0.779 221 A CB -1.965 17.108 19.000 0.121 0.000 1.022 221 A HN 0.850 nan 8.150 nan 0.000 0.532 222 L N -1.318 119.923 121.223 0.030 0.000 2.511 222 L HA 0.181 4.518 4.340 -0.006 0.000 0.184 222 L C 1.669 178.245 176.870 -0.489 0.000 1.382 222 L CA 0.157 54.909 54.840 -0.146 0.000 3.034 222 L CB -0.504 41.467 42.059 -0.146 0.000 2.913 222 L HN 0.424 nan 8.230 nan 0.000 1.071 223 D N 0.402 119.366 120.400 -2.393 0.000 3.040 223 D HA -0.192 4.445 4.640 -0.006 0.000 0.202 223 D C -0.096 175.381 176.300 -1.371 0.000 1.186 223 D CA 1.316 54.293 54.000 -1.705 0.000 0.754 223 D CB -0.573 39.596 40.800 -1.052 0.000 0.990 223 D HN 0.189 nan 8.370 nan 0.000 0.385 224 K N 0.076 119.897 120.400 -0.965 0.000 2.624 224 K HA 0.330 4.647 4.320 -0.006 0.000 0.200 224 K C -2.561 174.057 176.600 0.030 0.000 1.036 224 K CA -1.614 54.379 56.287 -0.490 0.000 1.029 224 K CB 1.757 34.081 32.500 -0.293 0.000 1.317 224 K HN 0.020 nan 8.250 nan 0.000 0.555 225 P HA 0.014 nan 4.420 nan 0.000 0.272 225 P C 0.467 177.910 177.300 0.239 0.000 1.230 225 P CA -0.167 63.154 63.100 0.368 0.000 0.788 225 P CB 0.645 32.575 31.700 0.384 0.000 0.949 226 G N 0.569 109.471 108.800 0.171 0.000 2.380 226 G HA2 0.351 4.307 3.960 -0.006 0.000 0.242 226 G HA3 0.351 4.307 3.960 -0.006 0.000 0.242 226 G C -0.610 174.179 174.900 -0.185 0.000 1.298 226 G CA -0.168 44.915 45.100 -0.028 0.000 0.878 226 G HN 0.329 nan 8.290 nan 0.000 0.542 227 V N 2.579 122.071 119.914 -0.704 0.000 2.513 227 V HA 0.477 4.594 4.120 -0.006 0.000 0.299 227 V C -0.892 174.728 176.094 -0.791 0.000 1.035 227 V CA -0.712 61.099 62.300 -0.815 0.000 0.889 227 V CB 1.138 31.900 31.823 -1.769 0.000 0.988 227 V HN 0.627 nan 8.190 nan 0.000 0.440 228 Y N 0.605 120.774 120.300 -0.219 0.000 2.462 228 Y HA 0.475 5.021 4.550 -0.006 0.000 0.346 228 Y C 0.780 176.670 175.900 -0.016 0.000 0.976 228 Y CA -0.888 57.163 58.100 -0.082 0.000 1.044 228 Y CB 1.856 40.290 38.460 -0.043 0.000 1.230 228 Y HN 0.549 nan 8.280 nan 0.000 0.455 229 T N 2.759 117.389 114.554 0.127 0.000 2.888 229 T HA 0.086 4.432 4.350 -0.006 0.000 0.301 229 T C 0.293 175.091 174.700 0.164 0.000 1.001 229 T CA -0.287 61.879 62.100 0.110 0.000 1.147 229 T CB -0.023 68.811 68.868 -0.057 0.000 0.931 229 T HN 0.432 nan 8.240 nan 0.000 0.541 230 R N 3.969 124.598 120.500 0.215 0.000 2.429 230 R HA 0.233 4.569 4.340 -0.006 0.000 0.302 230 R C 1.060 177.551 176.300 0.317 0.000 1.268 230 R CA -0.190 56.010 56.100 0.167 0.000 1.090 230 R CB -0.547 29.722 30.300 -0.051 0.000 1.102 230 R HN 0.530 nan 8.270 nan 0.000 0.522 231 V N 2.415 122.474 119.914 0.242 0.000 2.324 231 V HA -0.332 3.784 4.120 -0.006 0.000 0.250 231 V C 2.186 178.447 176.094 0.278 0.000 1.060 231 V CA 2.359 64.813 62.300 0.257 0.000 1.042 231 V CB -0.559 31.342 31.823 0.130 0.000 0.650 231 V HN 0.926 nan 8.190 nan 0.000 0.450 232 S N -0.429 115.396 115.700 0.208 0.000 2.493 232 S HA -0.244 4.222 4.470 -0.006 0.000 0.243 232 S C 1.525 176.165 174.600 0.066 0.000 0.991 232 S CA 1.625 59.901 58.200 0.127 0.000 0.957 232 S CB -0.605 62.670 63.200 0.125 0.000 0.756 232 S HN 0.754 nan 8.310 nan 0.000 0.521 233 H N -0.755 118.294 119.070 -0.035 0.000 2.529 233 H HA 0.419 4.972 4.556 -0.006 0.000 0.277 233 H C -0.056 175.020 175.328 -0.420 0.000 1.004 233 H CA -0.450 55.464 56.048 -0.224 0.000 1.167 233 H CB -0.128 29.514 29.762 -0.201 0.000 1.445 233 H HN 0.547 nan 8.280 nan 0.000 0.554 234 F N -0.846 119.179 119.950 0.125 0.000 2.724 234 F HA 0.198 4.722 4.527 -0.005 0.000 0.310 234 F C 1.291 177.203 175.800 0.186 0.000 1.107 234 F CA -0.020 58.079 58.000 0.165 0.000 1.218 234 F CB 0.367 39.443 39.000 0.127 0.000 1.042 234 F HN 0.024 nan 8.300 nan 0.000 0.540 235 L N 0.715 122.037 121.223 0.165 0.000 2.083 235 L HA -0.126 4.211 4.340 -0.006 0.000 0.209 235 L C -0.507 176.423 176.870 0.100 0.000 1.083 235 L CA 1.392 56.292 54.840 0.099 0.000 0.752 235 L CB -1.682 40.367 42.059 -0.017 0.000 0.899 235 L HN 0.058 nan 8.230 nan 0.000 0.433 236 P HA -0.195 nan 4.420 nan 0.000 0.217 236 P C 1.260 178.669 177.300 0.180 0.000 1.151 236 P CA 1.112 64.267 63.100 0.091 0.000 0.828 236 P CB -0.078 31.666 31.700 0.073 0.000 0.788 237 W N 0.496 121.872 121.300 0.127 0.000 2.355 237 W HA -0.159 4.498 4.660 -0.006 0.000 0.309 237 W C 1.936 178.567 176.519 0.186 0.000 1.206 237 W CA 1.349 58.820 57.345 0.210 0.000 1.284 237 W CB -0.742 28.898 29.460 0.300 0.000 1.145 237 W HN -0.215 nan 8.180 nan 0.000 0.502 238 I N 0.508 121.287 120.570 0.348 0.000 2.142 238 I HA -0.344 3.823 4.170 -0.006 0.000 0.240 238 I C 2.735 178.734 176.117 -0.196 0.000 1.078 238 I CA 1.578 62.895 61.300 0.029 0.000 1.343 238 I CB -0.714 37.365 38.000 0.133 0.000 1.046 238 I HN -0.082 nan 8.210 nan 0.000 0.405 239 R N 0.615 121.054 120.500 -0.102 0.000 2.091 239 R HA -0.178 4.159 4.340 -0.006 0.000 0.238 239 R C 2.580 178.749 176.300 -0.219 0.000 1.136 239 R CA 2.001 58.008 56.100 -0.155 0.000 0.959 239 R CB -0.632 29.616 30.300 -0.087 0.000 0.856 239 R HN 0.518 nan 8.270 nan 0.000 0.437 240 S N -0.144 115.428 115.700 -0.215 0.000 2.383 240 S HA -0.148 4.319 4.470 -0.006 0.000 0.227 240 S C 1.566 175.859 174.600 -0.512 0.000 1.026 240 S CA 1.223 59.231 58.200 -0.320 0.000 0.981 240 S CB -0.330 62.683 63.200 -0.312 0.000 0.818 240 S HN 0.438 nan 8.310 nan 0.000 0.472 241 H N 1.350 120.076 119.070 -0.575 0.000 2.525 241 H HA 0.173 4.725 4.556 -0.006 0.000 0.275 241 H C 2.321 177.230 175.328 -0.699 0.000 0.984 241 H CA 1.474 57.134 56.048 -0.646 0.000 1.264 241 H CB -0.075 29.113 29.762 -0.955 0.000 1.432 241 H HN 0.718 nan 8.280 nan 0.000 0.549 242 T N -2.627 111.509 114.554 -0.697 0.000 3.086 242 T HA 0.102 4.448 4.350 -0.006 0.000 0.250 242 T C 1.683 176.148 174.700 -0.391 0.000 1.074 242 T CA 0.051 61.573 62.100 -0.964 0.000 0.988 242 T CB 0.355 68.533 68.868 -1.151 0.000 0.988 242 T HN 0.135 nan 8.240 nan 0.000 0.530 243 K N 0.708 120.947 120.400 -0.269 0.000 2.137 243 K HA 0.029 4.346 4.320 -0.006 0.000 0.202 243 K C 1.189 177.749 176.600 -0.068 0.000 1.052 243 K CA 0.912 57.114 56.287 -0.141 0.000 0.961 243 K CB 0.108 32.521 32.500 -0.145 0.000 0.741 243 K HN 0.434 nan 8.250 nan 0.000 0.452 244 E N -2.019 118.133 120.200 -0.079 0.000 4.277 244 E HA -0.357 3.990 4.350 -0.006 0.000 0.189 244 E C 0.261 176.849 176.600 -0.021 0.000 1.264 244 E CA 2.019 58.414 56.400 -0.009 0.000 2.321 244 E CB -0.766 28.992 29.700 0.096 0.000 1.841 244 E HN 0.451 nan 8.360 nan 0.000 0.373 245 E N 0.000 120.193 120.200 -0.011 0.000 2.725 245 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 245 E CA 0.000 nan 56.400 nan 0.000 0.976 245 E CB 0.000 nan 29.700 nan 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440