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 2gw3_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMSLIKPEMK IKLLMEGNVN GHQFVIEGDG KGHPFEGKQS MDLVVKEGAP DATA SEQUENCE LPFAYDILTT AFXXXNRVFA KYPDHIPDYF KQSFPKGFSW ERSLMFEDGG DATA SEQUENCE VCIATNDITL KGDTFFNKVR FDGVNFPPNG PVMQKKTLKW EASTEKMYLR DATA SEQUENCE DGVLTGDITM ALLLKGDVHY RCDFRTTYKS RQEGVKLPGY HFVDHCISIL DATA SEQUENCE RHDKDYNEVK LYEHAVAHSG L 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.293 177.300 -0.012 0.000 1.155 0 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 0 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 1 M N 0.973 120.579 119.600 0.009 0.000 2.080 1 M HA 0.349 4.829 4.480 0.000 0.000 0.350 1 M C 0.324 176.652 176.300 0.048 0.000 1.143 1 M CA -0.352 54.961 55.300 0.021 0.000 1.064 1 M CB 1.568 34.177 32.600 0.015 0.000 1.429 1 M HN 0.355 nan 8.290 nan 0.000 0.418 2 S N 2.772 118.514 115.700 0.071 0.000 2.546 2 S HA 0.164 4.634 4.470 0.000 0.000 0.290 2 S C 0.727 175.403 174.600 0.126 0.000 1.290 2 S CA -0.101 58.170 58.200 0.118 0.000 1.069 2 S CB 0.309 63.604 63.200 0.158 0.000 0.846 2 S HN 0.734 nan 8.310 nan 0.000 0.495 3 L N 5.510 126.805 121.223 0.120 0.000 2.769 3 L HA 0.362 4.702 4.340 0.000 0.000 0.240 3 L C 0.293 177.227 176.870 0.106 0.000 1.163 3 L CA -0.202 54.696 54.840 0.097 0.000 0.962 3 L CB -0.053 42.047 42.059 0.068 0.000 1.258 3 L HN 0.612 nan 8.230 nan 0.000 0.513 4 I N 1.060 121.714 120.570 0.140 0.000 2.710 4 I HA -0.081 4.089 4.170 0.000 0.000 0.286 4 I C 0.635 176.898 176.117 0.244 0.000 1.181 4 I CA 0.576 61.936 61.300 0.100 0.000 1.430 4 I CB 0.414 38.428 38.000 0.024 0.000 1.367 4 I HN 0.164 nan 8.210 nan 0.000 0.577 5 K N 7.252 127.748 120.400 0.161 0.000 2.090 5 K HA 0.271 4.591 4.320 0.000 0.000 0.249 5 K C -1.732 175.061 176.600 0.323 0.000 0.995 5 K CA -1.390 55.022 56.287 0.208 0.000 0.914 5 K CB 0.473 33.028 32.500 0.092 0.000 1.057 5 K HN 0.248 nan 8.250 nan 0.000 0.462 6 P HA -0.101 nan 4.420 nan 0.000 0.222 6 P C -0.838 176.576 177.300 0.190 0.000 1.147 6 P CA 1.208 64.492 63.100 0.307 0.000 0.790 6 P CB 0.341 32.114 31.700 0.123 0.000 0.780 7 E N -0.590 119.703 120.200 0.155 0.000 2.224 7 E HA 0.438 4.788 4.350 0.000 0.000 0.265 7 E C -0.495 176.214 176.600 0.182 0.000 0.878 7 E CA -0.558 55.956 56.400 0.191 0.000 0.759 7 E CB 1.436 31.202 29.700 0.110 0.000 1.164 7 E HN -0.112 nan 8.360 nan 0.000 0.414 8 M N 1.580 121.338 119.600 0.263 0.000 2.619 8 M HA 0.472 4.952 4.480 0.000 0.000 0.297 8 M C -0.570 175.853 176.300 0.205 0.000 1.229 8 M CA -0.752 54.663 55.300 0.193 0.000 0.860 8 M CB 2.122 34.879 32.600 0.263 0.000 1.741 8 M HN 0.283 nan 8.290 nan 0.000 0.462 9 K N 0.961 121.413 120.400 0.087 0.000 2.185 9 K HA 0.895 5.215 4.320 0.000 0.000 0.240 9 K C -1.015 175.625 176.600 0.066 0.000 0.983 9 K CA -0.694 55.623 56.287 0.050 0.000 0.873 9 K CB 2.117 34.604 32.500 -0.022 0.000 1.118 9 K HN 0.540 nan 8.250 nan 0.000 0.441 10 I N 1.380 121.953 120.570 0.005 0.000 2.569 10 I HA 0.332 4.502 4.170 0.000 0.000 0.290 10 I C -0.844 175.203 176.117 -0.117 0.000 1.088 10 I CA -1.022 60.280 61.300 0.003 0.000 1.047 10 I CB 1.875 39.901 38.000 0.045 0.000 1.237 10 I HN 0.215 nan 8.210 nan 0.000 0.421 11 K N 6.208 126.470 120.400 -0.230 0.000 2.378 11 K HA 0.743 5.063 4.320 0.000 0.000 0.252 11 K C -1.431 175.151 176.600 -0.029 0.000 0.931 11 K CA -0.657 55.508 56.287 -0.203 0.000 0.794 11 K CB 3.051 35.274 32.500 -0.462 0.000 1.181 11 K HN 0.596 nan 8.250 nan 0.000 0.425 12 L N 2.699 123.955 121.223 0.055 0.000 2.472 12 L HA 0.568 4.908 4.340 0.000 0.000 0.260 12 L C -1.950 175.006 176.870 0.143 0.000 0.963 12 L CA -1.083 53.835 54.840 0.129 0.000 0.829 12 L CB 1.973 44.130 42.059 0.163 0.000 1.348 12 L HN 0.508 nan 8.230 nan 0.000 0.408 13 L N 5.078 126.399 121.223 0.162 0.000 2.439 13 L HA 0.612 4.952 4.340 0.000 0.000 0.270 13 L C -1.223 175.744 176.870 0.161 0.000 0.972 13 L CA -0.208 54.722 54.840 0.150 0.000 0.836 13 L CB 1.736 43.867 42.059 0.119 0.000 1.255 13 L HN 0.766 nan 8.230 nan 0.000 0.404 14 M N 4.262 123.988 119.600 0.210 0.000 2.243 14 M HA 0.535 5.015 4.480 0.000 0.000 0.324 14 M C -1.343 175.016 176.300 0.100 0.000 1.031 14 M CA -0.228 55.190 55.300 0.197 0.000 0.949 14 M CB 1.410 34.230 32.600 0.368 0.000 1.615 14 M HN 0.657 nan 8.290 nan 0.000 0.430 15 E N 3.327 123.523 120.200 -0.006 0.000 2.158 15 E HA 0.672 5.022 4.350 0.000 0.000 0.271 15 E C -0.568 175.872 176.600 -0.267 0.000 0.911 15 E CA -0.672 55.653 56.400 -0.126 0.000 0.767 15 E CB 2.236 31.887 29.700 -0.083 0.000 1.120 15 E HN 0.917 nan 8.360 nan 0.000 0.405 16 G N 2.032 110.421 108.800 -0.685 0.000 2.725 16 G HA2 0.403 4.363 3.960 0.000 0.000 0.288 16 G HA3 0.403 4.363 3.960 0.000 0.000 0.288 16 G C -1.211 173.208 174.900 -0.802 0.000 1.399 16 G CA -0.492 44.108 45.100 -0.833 0.000 0.859 16 G HN 0.373 nan 8.290 nan 0.000 0.479 17 N N -0.342 118.222 118.700 -0.227 0.000 2.542 17 N HA 0.387 5.127 4.740 0.000 0.000 0.288 17 N C -1.828 173.822 175.510 0.232 0.000 1.115 17 N CA -0.197 52.888 53.050 0.058 0.000 0.924 17 N CB 2.246 40.734 38.487 0.002 0.000 1.526 17 N HN 0.285 nan 8.380 nan 0.000 0.515 18 V N 3.782 123.891 119.914 0.324 0.000 2.444 18 V HA 0.355 4.475 4.120 0.000 0.000 0.294 18 V C 0.297 176.472 176.094 0.135 0.000 1.022 18 V CA -0.658 61.701 62.300 0.098 0.000 0.850 18 V CB 1.213 32.699 31.823 -0.562 0.000 0.992 18 V HN 0.798 nan 8.190 nan 0.000 0.426 19 N N 3.941 122.732 118.700 0.152 0.000 2.710 19 N HA -0.221 4.519 4.740 0.000 0.000 0.249 19 N C 1.136 176.740 175.510 0.156 0.000 1.059 19 N CA 1.892 55.034 53.050 0.153 0.000 0.720 19 N CB -0.934 37.651 38.487 0.164 0.000 0.983 19 N HN 1.465 nan 8.380 nan 0.000 0.544 20 G N -1.842 107.048 108.800 0.149 0.000 2.217 20 G HA2 -0.361 3.599 3.960 0.000 0.000 0.246 20 G HA3 -0.361 3.599 3.960 0.000 0.000 0.246 20 G C -0.094 174.915 174.900 0.182 0.000 0.990 20 G CA 0.438 45.619 45.100 0.135 0.000 0.627 20 G HN 0.815 nan 8.290 nan 0.000 0.522 21 H N 1.491 120.674 119.070 0.188 0.000 2.782 21 H HA 0.590 5.146 4.556 0.000 0.000 0.285 21 H C 0.498 176.043 175.328 0.362 0.000 1.093 21 H CA -0.060 56.147 56.048 0.266 0.000 1.410 21 H CB 0.761 30.726 29.762 0.340 0.000 1.439 21 H HN 0.249 nan 8.280 nan 0.000 0.469 22 Q N 5.443 125.195 119.800 -0.081 0.000 2.259 22 Q HA 0.258 4.598 4.340 0.000 0.000 0.249 22 Q C -1.349 174.710 176.000 0.098 0.000 0.914 22 Q CA -0.515 55.275 55.803 -0.023 0.000 0.904 22 Q CB 0.622 29.312 28.738 -0.081 0.000 1.213 22 Q HN 0.683 nan 8.270 nan 0.000 0.428 23 F N -0.287 119.703 119.950 0.067 0.000 2.713 23 F HA 0.698 5.225 4.527 0.000 0.000 0.311 23 F C -1.790 174.079 175.800 0.116 0.000 1.141 23 F CA -1.119 56.951 58.000 0.116 0.000 0.939 23 F CB 0.997 40.142 39.000 0.242 0.000 1.325 23 F HN 0.100 nan 8.300 nan 0.000 0.453 24 V N 2.693 122.772 119.914 0.275 0.000 2.686 24 V HA 0.586 4.706 4.120 0.000 0.000 0.306 24 V C -0.670 175.597 176.094 0.289 0.000 1.065 24 V CA -0.648 61.763 62.300 0.186 0.000 0.894 24 V CB 1.924 33.809 31.823 0.102 0.000 1.004 24 V HN 0.750 nan 8.190 nan 0.000 0.424 25 I N 3.397 124.149 120.570 0.303 0.000 2.498 25 I HA 0.505 4.675 4.170 0.000 0.000 0.290 25 I C -0.332 175.898 176.117 0.189 0.000 1.032 25 I CA -0.490 60.976 61.300 0.277 0.000 1.073 25 I CB 2.415 40.657 38.000 0.402 0.000 1.251 25 I HN 0.591 nan 8.210 nan 0.000 0.426 26 E N 3.687 123.952 120.200 0.108 0.000 2.179 26 E HA 0.632 4.982 4.350 0.000 0.000 0.275 26 E C -0.369 176.230 176.600 -0.001 0.000 0.945 26 E CA -0.691 55.751 56.400 0.070 0.000 0.792 26 E CB 2.475 32.214 29.700 0.064 0.000 1.125 26 E HN 0.757 nan 8.360 nan 0.000 0.397 27 G N 1.453 110.250 108.800 -0.005 0.000 2.495 27 G HA2 0.425 4.385 3.960 0.000 0.000 0.318 27 G HA3 0.425 4.385 3.960 0.000 0.000 0.318 27 G C -1.479 173.404 174.900 -0.028 0.000 1.257 27 G CA -0.413 44.649 45.100 -0.063 0.000 0.962 27 G HN 0.456 nan 8.290 nan 0.000 0.483 28 D N 0.160 120.534 120.400 -0.042 0.000 2.620 28 D HA 0.648 5.289 4.640 0.000 0.000 0.252 28 D C 0.349 176.624 176.300 -0.042 0.000 1.207 28 D CA 0.009 53.987 54.000 -0.036 0.000 0.884 28 D CB 1.477 42.264 40.800 -0.023 0.000 1.262 28 D HN 0.693 nan 8.370 nan 0.000 0.552 29 G N 1.884 110.657 108.800 -0.045 0.000 2.815 29 G HA2 0.753 4.713 3.960 0.000 0.000 0.305 29 G HA3 0.753 4.713 3.960 0.000 0.000 0.305 29 G C -1.442 173.430 174.900 -0.046 0.000 1.277 29 G CA -0.924 44.144 45.100 -0.053 0.000 0.795 29 G HN 0.587 nan 8.290 nan 0.000 0.528 30 K N -2.220 118.134 120.400 -0.077 0.000 2.615 30 K HA 0.832 5.152 4.320 0.000 0.000 0.291 30 K C -0.399 176.122 176.600 -0.132 0.000 1.017 30 K CA -0.187 56.081 56.287 -0.032 0.000 0.882 30 K CB 1.246 33.764 32.500 0.029 0.000 1.522 30 K HN 1.724 nan 8.250 nan 0.000 0.412 31 G N -0.456 108.367 108.800 0.038 0.000 2.550 31 G HA2 0.447 4.407 3.960 0.000 0.000 0.293 31 G HA3 0.447 4.407 3.960 0.000 0.000 0.293 31 G C -1.875 173.337 174.900 0.520 0.000 1.402 31 G CA -0.915 44.204 45.100 0.030 0.000 0.784 31 G HN 0.669 nan 8.290 nan 0.000 0.482 32 H N 1.114 120.399 119.070 0.359 0.000 2.736 32 H HA 0.263 4.819 4.556 0.000 0.000 0.271 32 H C -1.808 173.678 175.328 0.264 0.000 1.184 32 H CA -1.971 54.248 56.048 0.284 0.000 1.378 32 H CB 2.323 32.202 29.762 0.196 0.000 1.428 32 H HN 0.186 nan 8.280 nan 0.000 0.500 33 P HA -0.229 nan 4.420 nan 0.000 0.216 33 P C 0.762 177.871 177.300 -0.318 0.000 1.154 33 P CA 1.416 64.322 63.100 -0.324 0.000 0.865 33 P CB 0.108 31.386 31.700 -0.702 0.000 0.789 34 F N -0.585 119.434 119.950 0.115 0.000 2.661 34 F HA 0.006 4.533 4.527 0.000 0.000 0.298 34 F C 1.923 177.805 175.800 0.137 0.000 1.137 34 F CA 0.874 58.939 58.000 0.109 0.000 1.454 34 F CB -0.753 38.293 39.000 0.077 0.000 1.103 34 F HN 0.012 nan 8.300 nan 0.000 0.577 35 E N -0.497 119.873 120.200 0.282 0.000 2.452 35 E HA 0.176 4.526 4.350 0.000 0.000 0.197 35 E C 1.622 178.349 176.600 0.211 0.000 1.022 35 E CA 0.490 57.036 56.400 0.243 0.000 0.890 35 E CB 0.126 29.984 29.700 0.264 0.000 0.918 35 E HN 0.307 nan 8.360 nan 0.000 0.496 36 G N 2.469 111.388 108.800 0.199 0.000 2.221 36 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 36 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 36 G C -0.198 174.804 174.900 0.170 0.000 1.041 36 G CA 0.529 45.746 45.100 0.195 0.000 0.807 36 G HN 0.133 nan 8.290 nan 0.000 0.502 37 K N -0.180 120.288 120.400 0.113 0.000 2.371 37 K HA 0.660 4.980 4.320 0.000 0.000 0.251 37 K C 0.049 176.541 176.600 -0.180 0.000 0.934 37 K CA -0.760 55.451 56.287 -0.127 0.000 0.798 37 K CB 1.893 34.302 32.500 -0.152 0.000 1.204 37 K HN 0.562 nan 8.250 nan 0.000 0.427 38 Q N -0.339 119.217 119.800 -0.408 0.000 2.482 38 Q HA 0.627 4.967 4.340 0.000 0.000 0.286 38 Q C -1.459 174.362 176.000 -0.299 0.000 1.007 38 Q CA -1.040 54.492 55.803 -0.451 0.000 0.801 38 Q CB 2.094 30.343 28.738 -0.815 0.000 1.455 38 Q HN 0.606 nan 8.270 nan 0.000 0.398 39 S N 1.236 116.833 115.700 -0.172 0.000 2.588 39 S HA 0.860 5.330 4.470 0.000 0.000 0.275 39 S C -0.849 173.719 174.600 -0.053 0.000 1.130 39 S CA -0.791 57.402 58.200 -0.012 0.000 0.855 39 S CB 2.118 65.378 63.200 0.100 0.000 1.116 39 S HN 0.859 nan 8.310 nan 0.000 0.472 40 M N 1.648 121.239 119.600 -0.014 0.000 2.465 40 M HA 0.444 4.924 4.480 0.000 0.000 0.284 40 M C -2.375 173.902 176.300 -0.039 0.000 1.212 40 M CA -0.345 54.931 55.300 -0.040 0.000 0.910 40 M CB 2.094 34.664 32.600 -0.050 0.000 1.725 40 M HN 0.748 nan 8.290 nan 0.000 0.477 41 D N 4.741 125.110 120.400 -0.052 0.000 2.280 41 D HA 0.509 5.149 4.640 0.000 0.000 0.236 41 D C -1.091 175.156 176.300 -0.087 0.000 1.082 41 D CA 0.053 54.019 54.000 -0.056 0.000 0.834 41 D CB 1.452 42.228 40.800 -0.040 0.000 1.100 41 D HN 0.506 nan 8.370 nan 0.000 0.486 42 L N 1.864 123.022 121.223 -0.108 0.000 2.322 42 L HA 0.534 4.874 4.340 0.000 0.000 0.281 42 L C -0.432 176.407 176.870 -0.052 0.000 1.014 42 L CA -0.948 53.807 54.840 -0.142 0.000 0.815 42 L CB 2.073 43.981 42.059 -0.251 0.000 1.247 42 L HN -0.028 nan 8.230 nan 0.000 0.421 43 V N 3.477 123.384 119.914 -0.011 0.000 2.531 43 V HA 0.315 4.435 4.120 0.000 0.000 0.301 43 V C -0.079 176.068 176.094 0.088 0.000 1.034 43 V CA -0.782 61.537 62.300 0.031 0.000 0.865 43 V CB 2.270 34.105 31.823 0.020 0.000 0.995 43 V HN 0.386 nan 8.190 nan 0.000 0.424 44 V N 6.132 126.115 119.914 0.116 0.000 2.439 44 V HA 0.208 4.328 4.120 0.000 0.000 0.271 44 V C 1.151 177.320 176.094 0.125 0.000 1.040 44 V CA -0.113 62.283 62.300 0.159 0.000 1.002 44 V CB 0.934 32.852 31.823 0.158 0.000 1.000 44 V HN 0.837 nan 8.190 nan 0.000 0.477 45 K N 3.071 123.553 120.400 0.137 0.000 2.308 45 K HA 0.285 4.605 4.320 0.000 0.000 0.197 45 K C 0.414 177.078 176.600 0.105 0.000 1.049 45 K CA 0.494 56.843 56.287 0.104 0.000 0.991 45 K CB 0.654 33.210 32.500 0.093 0.000 0.836 45 K HN 0.698 nan 8.250 nan 0.000 0.500 46 E N -1.109 119.176 120.200 0.141 0.000 2.343 46 E HA 0.413 4.763 4.350 0.000 0.000 0.278 46 E C -0.418 176.299 176.600 0.195 0.000 0.910 46 E CA -0.238 56.241 56.400 0.130 0.000 0.757 46 E CB 2.154 31.912 29.700 0.097 0.000 1.218 46 E HN 0.166 nan 8.360 nan 0.000 0.435 47 G N 1.094 109.993 108.800 0.166 0.000 2.141 47 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 47 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 47 G C 0.189 175.286 174.900 0.328 0.000 0.982 47 G CA -0.048 45.200 45.100 0.247 0.000 0.662 47 G HN 0.696 nan 8.290 nan 0.000 0.527 48 A N 0.885 123.816 122.820 0.185 0.000 2.354 48 A HA 0.731 5.051 4.320 0.000 0.000 0.269 48 A C -0.888 176.753 177.584 0.094 0.000 1.109 48 A CA -0.520 51.587 52.037 0.116 0.000 0.800 48 A CB 0.382 19.432 19.000 0.083 0.000 1.045 48 A HN 0.418 nan 8.150 nan 0.000 0.489 49 P HA 0.408 nan 4.420 nan 0.000 0.288 49 P C -0.770 176.450 177.300 -0.133 0.000 1.267 49 P CA -0.451 62.634 63.100 -0.024 0.000 0.815 49 P CB 0.832 32.513 31.700 -0.033 0.000 0.989 50 L N 4.673 125.742 121.223 -0.257 0.000 2.490 50 L HA 0.103 4.444 4.340 0.000 0.000 0.274 50 L C -1.012 175.461 176.870 -0.661 0.000 1.201 50 L CA -1.127 53.336 54.840 -0.629 0.000 0.869 50 L CB 0.176 41.650 42.059 -0.976 0.000 1.123 50 L HN 0.334 nan 8.230 nan 0.000 0.484 51 P HA 0.088 nan 4.420 nan 0.000 0.258 51 P C -0.703 176.434 177.300 -0.272 0.000 1.416 51 P CA 0.179 63.040 63.100 -0.397 0.000 0.927 51 P CB -0.040 31.477 31.700 -0.304 0.000 1.444 52 F N -2.210 117.539 119.950 -0.336 0.000 2.650 52 F HA 0.802 5.329 4.527 0.000 0.000 0.320 52 F C -0.616 174.955 175.800 -0.381 0.000 1.091 52 F CA -2.389 55.398 58.000 -0.354 0.000 0.962 52 F CB 0.373 39.143 39.000 -0.384 0.000 1.363 52 F HN -0.204 nan 8.300 nan 0.000 0.482 53 A N 1.370 124.091 122.820 -0.166 0.000 2.537 53 A HA 0.087 4.407 4.320 0.000 0.000 0.260 53 A C 0.435 177.898 177.584 -0.201 0.000 1.082 53 A CA -0.088 51.790 52.037 -0.265 0.000 0.765 53 A CB -0.986 17.866 19.000 -0.247 0.000 1.019 53 A HN 0.964 nan 8.150 nan 0.000 0.507 54 Y N 2.047 122.024 120.300 -0.538 0.000 2.256 54 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 54 Y C 1.716 177.545 175.900 -0.119 0.000 1.155 54 Y CA 2.545 60.413 58.100 -0.386 0.000 1.203 54 Y CB 0.137 38.259 38.460 -0.563 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.530 55 D N 0.390 120.798 120.400 0.012 0.000 2.190 55 D HA -0.233 4.407 4.640 0.000 0.000 0.200 55 D C 2.163 178.625 176.300 0.271 0.000 0.992 55 D CA 1.845 55.904 54.000 0.097 0.000 0.854 55 D CB -0.544 40.131 40.800 -0.209 0.000 0.936 55 D HN 0.689 nan 8.370 nan 0.000 0.462 56 I N -1.945 118.719 120.570 0.157 0.000 2.567 56 I HA -0.171 3.999 4.170 0.000 0.000 0.257 56 I C 1.851 178.149 176.117 0.303 0.000 1.184 56 I CA 1.024 62.575 61.300 0.419 0.000 1.451 56 I CB -0.328 37.819 38.000 0.246 0.000 1.089 56 I HN -0.086 nan 8.210 nan 0.000 0.441 57 L N 1.280 122.431 121.223 -0.120 0.000 2.375 57 L HA 0.001 4.341 4.340 0.000 0.000 0.215 57 L C 2.817 179.496 176.870 -0.317 0.000 1.108 57 L CA 1.072 55.594 54.840 -0.531 0.000 0.830 57 L CB -0.862 40.735 42.059 -0.770 0.000 0.959 57 L HN 0.390 nan 8.230 nan 0.000 0.457 58 T N -3.088 111.547 114.554 0.136 0.000 2.759 58 T HA -0.222 4.128 4.350 0.000 0.000 0.269 58 T C 1.882 176.703 174.700 0.201 0.000 1.042 58 T CA 1.839 64.136 62.100 0.328 0.000 1.140 58 T CB -0.920 68.266 68.868 0.531 0.000 0.864 58 T HN 0.450 nan 8.240 nan 0.000 0.455 59 T N -0.489 114.138 114.554 0.121 0.000 3.072 59 T HA 0.366 4.716 4.350 0.000 0.000 0.266 59 T C 2.089 176.806 174.700 0.030 0.000 1.127 59 T CA 0.638 62.747 62.100 0.015 0.000 1.107 59 T CB -0.533 68.294 68.868 -0.069 0.000 0.910 59 T HN 0.532 nan 8.240 nan 0.000 0.513 60 A N 0.245 123.077 122.820 0.020 0.000 2.067 60 A HA 0.398 4.718 4.320 0.000 0.000 0.217 60 A C 0.707 178.377 177.584 0.143 0.000 1.156 60 A CA -0.095 52.048 52.037 0.177 0.000 0.683 60 A CB -0.507 18.562 19.000 0.115 0.000 0.808 60 A HN 0.569 nan 8.150 nan 0.000 0.455 66 R N 1.806 122.271 120.500 -0.059 0.000 2.377 66 R HA 0.155 4.495 4.340 0.000 0.000 0.207 66 R C 1.159 177.226 176.300 -0.389 0.000 1.075 66 R CA 0.722 56.514 56.100 -0.514 0.000 1.035 66 R CB -0.396 28.949 30.300 -1.593 0.000 0.857 66 R HN 0.468 nan 8.270 nan 0.000 0.475 67 V N -0.103 119.701 119.914 -0.184 0.000 2.490 67 V HA -0.160 3.961 4.120 0.000 0.000 0.250 67 V C 0.535 176.354 176.094 -0.459 0.000 1.061 67 V CA 1.254 63.369 62.300 -0.308 0.000 1.064 67 V CB -0.420 31.026 31.823 -0.628 0.000 0.670 67 V HN 0.160 nan 8.190 nan 0.000 0.461 68 F N 0.946 120.830 119.950 -0.109 0.000 2.626 68 F HA 0.584 5.111 4.527 0.000 0.000 0.353 68 F C 0.386 176.161 175.800 -0.042 0.000 1.230 68 F CA 0.263 58.220 58.000 -0.071 0.000 1.298 68 F CB -0.162 38.800 39.000 -0.063 0.000 1.670 68 F HN 0.054 nan 8.300 nan 0.000 0.633 69 A N 1.928 124.787 122.820 0.066 0.000 2.488 69 A HA 0.444 4.765 4.320 0.000 0.000 0.295 69 A C -0.846 176.803 177.584 0.109 0.000 1.045 69 A CA -1.055 51.019 52.037 0.062 0.000 0.703 69 A CB 1.104 20.121 19.000 0.028 0.000 1.271 69 A HN 0.340 nan 8.150 nan 0.000 0.400 70 K N 2.405 122.848 120.400 0.072 0.000 2.315 70 K HA 0.344 4.664 4.320 0.000 0.000 0.291 70 K C -1.514 175.108 176.600 0.035 0.000 1.074 70 K CA 0.155 56.508 56.287 0.111 0.000 0.936 70 K CB 0.000 32.579 32.500 0.131 0.000 1.049 70 K HN 0.606 nan 8.250 nan 0.000 0.471 71 Y N 5.584 125.914 120.300 0.050 0.000 2.326 71 Y HA 0.249 4.799 4.550 0.000 0.000 0.337 71 Y C -1.617 174.293 175.900 0.016 0.000 1.023 71 Y CA -1.926 56.179 58.100 0.008 0.000 1.143 71 Y CB 0.988 39.437 38.460 -0.018 0.000 1.183 71 Y HN 0.616 nan 8.280 nan 0.000 0.485 72 P HA 0.099 nan 4.420 nan 0.000 0.276 72 P C -0.319 177.005 177.300 0.039 0.000 1.252 72 P CA -0.262 62.875 63.100 0.061 0.000 0.802 72 P CB 1.381 33.111 31.700 0.050 0.000 1.035 73 D N -0.460 120.008 120.400 0.114 0.000 2.221 73 D HA -0.176 4.464 4.640 0.000 0.000 0.204 73 D C 1.643 177.993 176.300 0.082 0.000 0.982 73 D CA 1.411 55.470 54.000 0.098 0.000 0.857 73 D CB -0.546 40.320 40.800 0.110 0.000 0.934 73 D HN 0.599 nan 8.370 nan 0.000 0.475 74 H N -0.506 118.597 119.070 0.054 0.000 2.547 74 H HA 0.149 4.705 4.556 0.000 0.000 0.266 74 H C 0.323 175.668 175.328 0.027 0.000 0.988 74 H CA 0.105 56.176 56.048 0.039 0.000 1.147 74 H CB -0.058 29.729 29.762 0.042 0.000 1.365 74 H HN 0.121 nan 8.280 nan 0.000 0.589 75 I N 2.844 123.227 120.570 -0.311 0.000 2.382 75 I HA 0.280 4.450 4.170 0.000 0.000 0.286 75 I C -2.521 173.518 176.117 -0.129 0.000 1.002 75 I CA -2.369 58.787 61.300 -0.239 0.000 1.135 75 I CB 2.082 39.878 38.000 -0.340 0.000 1.288 75 I HN -0.164 nan 8.210 nan 0.000 0.448 76 P HA -0.050 nan 4.420 nan 0.000 0.265 76 P C -0.753 176.334 177.300 -0.356 0.000 1.193 76 P CA 0.055 63.047 63.100 -0.181 0.000 0.765 76 P CB 0.478 32.095 31.700 -0.138 0.000 0.823 77 D N 2.368 122.501 120.400 -0.445 0.000 2.467 77 D HA 0.034 4.674 4.640 0.000 0.000 0.220 77 D C 0.624 176.553 176.300 -0.618 0.000 1.103 77 D CA -0.444 53.062 54.000 -0.823 0.000 0.886 77 D CB -0.057 40.401 40.800 -0.572 0.000 1.025 77 D HN 0.351 nan 8.370 nan 0.000 0.514 78 Y N 3.529 123.268 120.300 -0.936 0.000 2.256 78 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 78 Y C 1.067 176.346 175.900 -1.035 0.000 1.155 78 Y CA 1.717 59.224 58.100 -0.989 0.000 1.203 78 Y CB 0.024 37.720 38.460 -1.274 0.000 0.980 78 Y HN 0.325 nan 8.280 nan 0.000 0.530 79 F N -0.041 119.645 119.950 -0.440 0.000 2.149 79 F HA -0.038 4.489 4.527 0.000 0.000 0.294 79 F C 2.176 177.851 175.800 -0.208 0.000 1.095 79 F CA 1.246 58.939 58.000 -0.511 0.000 1.276 79 F CB -0.749 37.968 39.000 -0.473 0.000 1.023 79 F HN -0.222 nan 8.300 nan 0.000 0.480 80 K N 0.178 120.544 120.400 -0.057 0.000 2.362 80 K HA -0.119 4.201 4.320 0.000 0.000 0.200 80 K C 1.776 178.423 176.600 0.077 0.000 1.046 80 K CA 0.850 57.160 56.287 0.039 0.000 0.952 80 K CB -0.268 32.199 32.500 -0.056 0.000 0.753 80 K HN 0.431 nan 8.250 nan 0.000 0.466 81 Q N -0.075 119.660 119.800 -0.109 0.000 2.389 81 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 81 Q C 0.902 176.799 176.000 -0.172 0.000 0.944 81 Q CA 0.492 56.213 55.803 -0.137 0.000 0.908 81 Q CB 0.411 28.996 28.738 -0.255 0.000 1.002 81 Q HN 0.054 nan 8.270 nan 0.000 0.493 82 S N 0.667 116.212 115.700 -0.258 0.000 2.906 82 S HA 0.130 4.600 4.470 0.000 0.000 0.234 82 S C -0.600 173.573 174.600 -0.713 0.000 0.973 82 S CA 0.254 58.166 58.200 -0.479 0.000 1.036 82 S CB -0.165 62.664 63.200 -0.618 0.000 0.798 82 S HN 0.122 nan 8.310 nan 0.000 0.498 83 F N 0.888 120.858 119.950 0.033 0.000 2.620 83 F HA 0.404 4.931 4.527 0.000 0.000 0.320 83 F C -1.761 174.066 175.800 0.045 0.000 1.069 83 F CA -2.137 55.918 58.000 0.092 0.000 0.953 83 F CB 1.177 40.271 39.000 0.157 0.000 1.322 83 F HN -0.195 nan 8.300 nan 0.000 0.479 84 P HA -0.079 nan 4.420 nan 0.000 0.226 84 P C 0.657 178.053 177.300 0.159 0.000 1.153 84 P CA 1.254 64.507 63.100 0.255 0.000 0.777 84 P CB 0.260 32.056 31.700 0.159 0.000 0.794 85 K N -0.277 120.126 120.400 0.004 0.000 2.148 85 K HA 0.108 4.428 4.320 0.000 0.000 0.204 85 K C 1.329 177.873 176.600 -0.094 0.000 1.050 85 K CA 0.913 57.179 56.287 -0.035 0.000 0.942 85 K CB -0.463 32.002 32.500 -0.057 0.000 0.724 85 K HN 0.275 nan 8.250 nan 0.000 0.446 86 G N 0.934 109.509 108.800 -0.376 0.000 2.685 86 G HA2 -0.147 3.813 3.960 0.000 0.000 0.387 86 G HA3 -0.147 3.813 3.960 0.000 0.000 0.387 86 G C -0.685 174.130 174.900 -0.142 0.000 1.324 86 G CA -0.351 44.482 45.100 -0.444 0.000 0.878 86 G HN 0.260 nan 8.290 nan 0.000 0.527 87 F N -1.505 118.347 119.950 -0.164 0.000 2.711 87 F HA 0.923 5.450 4.527 0.000 0.000 0.313 87 F C -0.095 175.776 175.800 0.117 0.000 1.141 87 F CA -0.468 57.533 58.000 0.002 0.000 0.941 87 F CB 1.318 40.369 39.000 0.085 0.000 1.349 87 F HN 1.595 nan 8.300 nan 0.000 0.464 88 S N 0.531 116.337 115.700 0.177 0.000 2.632 88 S HA 0.855 5.325 4.470 0.000 0.000 0.289 88 S C -1.657 173.107 174.600 0.272 0.000 1.115 88 S CA -0.633 57.550 58.200 -0.029 0.000 0.889 88 S CB 2.240 65.403 63.200 -0.062 0.000 1.116 88 S HN 1.438 nan 8.310 nan 0.000 0.486 89 W N -0.152 121.175 121.300 0.045 0.000 3.083 89 W HA 0.760 5.420 4.660 0.000 0.000 0.333 89 W C -1.632 174.823 176.519 -0.106 0.000 1.217 89 W CA -0.773 56.570 57.345 -0.003 0.000 1.170 89 W CB 0.838 30.294 29.460 -0.006 0.000 1.437 89 W HN 0.745 nan 8.180 nan 0.000 0.557 90 E N 1.774 122.138 120.200 0.274 0.000 2.293 90 E HA 0.586 4.936 4.350 0.000 0.000 0.270 90 E C -1.265 175.421 176.600 0.143 0.000 0.879 90 E CA -1.104 55.375 56.400 0.131 0.000 0.756 90 E CB 3.602 33.297 29.700 -0.008 0.000 1.208 90 E HN 0.390 nan 8.360 nan 0.000 0.428 91 R N 1.127 121.680 120.500 0.087 0.000 2.604 91 R HA 0.386 4.727 4.340 0.000 0.000 0.281 91 R C -1.479 174.705 176.300 -0.192 0.000 1.020 91 R CA -0.478 55.559 56.100 -0.104 0.000 0.899 91 R CB 1.646 31.838 30.300 -0.180 0.000 1.205 91 R HN 0.672 nan 8.270 nan 0.000 0.450 92 S N 3.764 119.327 115.700 -0.228 0.000 2.472 92 S HA 0.607 5.077 4.470 0.000 0.000 0.303 92 S C -0.834 173.587 174.600 -0.298 0.000 1.099 92 S CA -0.845 57.224 58.200 -0.219 0.000 1.077 92 S CB 1.550 64.665 63.200 -0.142 0.000 1.031 92 S HN 0.356 nan 8.310 nan 0.000 0.487 93 L N 2.970 124.025 121.223 -0.281 0.000 2.342 93 L HA 0.508 4.848 4.340 0.000 0.000 0.276 93 L C -0.360 176.395 176.870 -0.191 0.000 0.997 93 L CA -0.158 54.499 54.840 -0.304 0.000 0.838 93 L CB 1.347 43.256 42.059 -0.249 0.000 1.224 93 L HN 0.723 nan 8.230 nan 0.000 0.416 94 M N 3.934 123.410 119.600 -0.207 0.000 2.047 94 M HA 0.453 4.933 4.480 0.000 0.000 0.342 94 M C -0.956 175.235 176.300 -0.182 0.000 1.058 94 M CA -0.270 54.961 55.300 -0.115 0.000 0.991 94 M CB 0.809 33.368 32.600 -0.068 0.000 1.474 94 M HN 0.219 nan 8.290 nan 0.000 0.419 95 F N 1.312 121.258 119.950 -0.007 0.000 2.389 95 F HA 0.133 4.660 4.527 0.000 0.000 0.337 95 F C 1.692 177.474 175.800 -0.030 0.000 1.112 95 F CA -0.411 57.558 58.000 -0.052 0.000 1.192 95 F CB 0.758 39.788 39.000 0.050 0.000 1.185 95 F HN 0.614 nan 8.300 nan 0.000 0.552 96 E N -0.171 120.092 120.200 0.105 0.000 2.333 96 E HA -0.195 4.155 4.350 0.000 0.000 0.198 96 E C 0.450 177.174 176.600 0.207 0.000 1.007 96 E CA 1.369 57.850 56.400 0.134 0.000 0.845 96 E CB -0.390 29.380 29.700 0.116 0.000 0.766 96 E HN 0.674 nan 8.360 nan 0.000 0.507 97 D N -0.507 120.092 120.400 0.332 0.000 2.368 97 D HA 0.138 4.778 4.640 0.000 0.000 0.218 97 D C 1.248 177.645 176.300 0.161 0.000 1.112 97 D CA 0.304 54.459 54.000 0.259 0.000 0.834 97 D CB 0.580 41.567 40.800 0.312 0.000 0.953 97 D HN 0.320 nan 8.370 nan 0.000 0.505 98 G N -0.673 108.201 108.800 0.123 0.000 2.238 98 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 98 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 98 G C 0.713 175.561 174.900 -0.086 0.000 0.996 98 G CA -0.169 44.947 45.100 0.026 0.000 0.632 98 G HN 0.751 nan 8.290 nan 0.000 0.503 99 G N -0.275 108.429 108.800 -0.160 0.000 2.380 99 G HA2 0.551 4.511 3.960 0.000 0.000 0.242 99 G HA3 0.551 4.511 3.960 0.000 0.000 0.242 99 G C -0.298 174.412 174.900 -0.317 0.000 1.298 99 G CA 0.673 45.298 45.100 -0.792 0.000 0.878 99 G HN 1.116 nan 8.290 nan 0.000 0.542 100 V N 1.850 121.526 119.914 -0.397 0.000 2.577 100 V HA 0.428 4.548 4.120 0.000 0.000 0.303 100 V C -0.273 175.758 176.094 -0.105 0.000 1.042 100 V CA -0.728 61.501 62.300 -0.118 0.000 0.872 100 V CB 1.620 33.373 31.823 -0.115 0.000 0.998 100 V HN 0.971 nan 8.190 nan 0.000 0.423 101 C N 5.320 124.606 119.300 -0.022 0.000 2.707 101 C HA 0.739 5.199 4.460 0.000 0.000 0.313 101 C C -0.289 174.517 174.990 -0.306 0.000 1.209 101 C CA -0.805 58.104 59.018 -0.182 0.000 1.635 101 C CB 1.519 29.145 27.740 -0.191 0.000 2.206 101 C HN 0.754 nan 8.230 nan 0.000 0.485 102 I N 2.021 122.337 120.570 -0.424 0.000 2.498 102 I HA 0.645 4.815 4.170 0.000 0.000 0.290 102 I C -0.029 175.815 176.117 -0.454 0.000 1.032 102 I CA -0.078 61.017 61.300 -0.342 0.000 1.073 102 I CB 1.588 39.455 38.000 -0.222 0.000 1.251 102 I HN 0.797 nan 8.210 nan 0.000 0.426 103 A N 3.911 126.552 122.820 -0.298 0.000 2.386 103 A HA 0.933 5.253 4.320 0.000 0.000 0.311 103 A C -0.467 177.050 177.584 -0.112 0.000 1.068 103 A CA -0.504 51.435 52.037 -0.162 0.000 0.743 103 A CB 1.764 20.809 19.000 0.075 0.000 1.258 103 A HN 0.679 nan 8.150 nan 0.000 0.429 104 T N -0.608 113.752 114.554 -0.324 0.000 2.903 104 T HA 0.735 5.085 4.350 0.000 0.000 0.299 104 T C -1.131 173.034 174.700 -0.892 0.000 1.093 104 T CA -0.826 60.920 62.100 -0.590 0.000 1.002 104 T CB 1.849 70.519 68.868 -0.331 0.000 1.127 104 T HN 0.716 nan 8.240 nan 0.000 0.488 105 N N 0.671 118.615 118.700 -1.260 0.000 2.369 105 N HA 0.393 5.133 4.740 0.000 0.000 0.287 105 N C -2.423 172.665 175.510 -0.703 0.000 1.067 105 N CA -0.438 52.016 53.050 -0.993 0.000 0.888 105 N CB 2.484 40.194 38.487 -1.295 0.000 1.616 105 N HN 0.858 nan 8.380 nan 0.000 0.482 106 D N 2.982 123.157 120.400 -0.374 0.000 2.349 106 D HA 0.442 5.082 4.640 0.000 0.000 0.232 106 D C -0.543 175.660 176.300 -0.163 0.000 1.071 106 D CA -0.230 53.624 54.000 -0.244 0.000 0.832 106 D CB 0.600 41.317 40.800 -0.140 0.000 1.086 106 D HN 0.471 nan 8.370 nan 0.000 0.504 107 I N 3.444 123.888 120.570 -0.210 0.000 2.354 107 I HA 0.349 4.519 4.170 0.000 0.000 0.292 107 I C 0.574 176.786 176.117 0.157 0.000 0.989 107 I CA -0.415 60.858 61.300 -0.045 0.000 1.188 107 I CB 1.716 39.569 38.000 -0.245 0.000 1.342 107 I HN 0.388 nan 8.210 nan 0.000 0.457 108 T N 3.701 118.455 114.554 0.334 0.000 2.888 108 T HA 0.778 5.128 4.350 0.000 0.000 0.288 108 T C -0.918 174.129 174.700 0.578 0.000 1.063 108 T CA -0.876 61.462 62.100 0.397 0.000 1.010 108 T CB 2.177 71.182 68.868 0.227 0.000 1.214 108 T HN 0.323 nan 8.240 nan 0.000 0.533 109 L N 0.257 121.770 121.223 0.483 0.000 2.410 109 L HA 0.782 5.122 4.340 0.000 0.000 0.270 109 L C -0.979 176.030 176.870 0.232 0.000 0.983 109 L CA -0.577 54.462 54.840 0.331 0.000 0.822 109 L CB 1.856 44.080 42.059 0.276 0.000 1.285 109 L HN 0.941 nan 8.230 nan 0.000 0.409 110 K N 4.343 124.885 120.400 0.237 0.000 2.578 110 K HA 0.646 4.966 4.320 0.000 0.000 0.250 110 K C 0.343 177.019 176.600 0.126 0.000 0.955 110 K CA 0.163 56.558 56.287 0.179 0.000 0.825 110 K CB 1.142 33.762 32.500 0.201 0.000 1.151 110 K HN 0.980 nan 8.250 nan 0.000 0.432 111 G N 3.675 112.507 108.800 0.054 0.000 2.591 111 G HA2 -0.298 3.662 3.960 0.000 0.000 0.298 111 G HA3 -0.298 3.662 3.960 0.000 0.000 0.298 111 G C -0.063 174.806 174.900 -0.051 0.000 1.195 111 G CA 0.469 45.579 45.100 0.017 0.000 0.989 111 G HN 0.722 nan 8.290 nan 0.000 0.551 112 D N 1.522 121.883 120.400 -0.066 0.000 2.463 112 D HA 0.354 4.994 4.640 0.000 0.000 0.224 112 D C 0.299 176.466 176.300 -0.223 0.000 1.174 112 D CA 0.646 54.558 54.000 -0.147 0.000 0.829 112 D CB 0.430 41.188 40.800 -0.072 0.000 0.993 112 D HN 0.313 nan 8.370 nan 0.000 0.497 113 T N 0.470 114.900 114.554 -0.208 0.000 2.812 113 T HA 0.373 4.723 4.350 0.000 0.000 0.282 113 T C -0.075 174.449 174.700 -0.292 0.000 0.990 113 T CA -0.491 61.456 62.100 -0.255 0.000 0.960 113 T CB 1.084 69.808 68.868 -0.241 0.000 0.948 113 T HN -0.144 nan 8.240 nan 0.000 0.438 114 F N 2.553 122.459 119.950 -0.073 0.000 2.410 114 F HA 0.521 5.049 4.527 0.000 0.000 0.348 114 F C 0.059 175.787 175.800 -0.119 0.000 1.106 114 F CA -0.750 57.269 58.000 0.032 0.000 1.163 114 F CB 0.615 39.686 39.000 0.118 0.000 1.129 114 F HN 0.465 nan 8.300 nan 0.000 0.516 115 F N 1.855 121.978 119.950 0.288 0.000 2.443 115 F HA 0.415 4.942 4.527 0.000 0.000 0.335 115 F C -0.364 175.533 175.800 0.161 0.000 1.104 115 F CA -0.767 57.343 58.000 0.182 0.000 1.013 115 F CB 1.414 40.486 39.000 0.121 0.000 1.136 115 F HN 0.359 nan 8.300 nan 0.000 0.470 116 N N 2.010 120.866 118.700 0.260 0.000 2.399 116 N HA 0.247 4.987 4.740 0.000 0.000 0.284 116 N C -1.355 174.224 175.510 0.114 0.000 1.025 116 N CA -1.003 52.138 53.050 0.151 0.000 0.885 116 N CB 1.900 40.476 38.487 0.149 0.000 1.339 116 N HN 0.432 nan 8.380 nan 0.000 0.487 117 K N 2.613 123.033 120.400 0.033 0.000 2.347 117 K HA 0.452 4.772 4.320 0.000 0.000 0.262 117 K C -1.309 175.248 176.600 -0.073 0.000 1.052 117 K CA -0.461 55.829 56.287 0.005 0.000 0.946 117 K CB 0.506 32.999 32.500 -0.012 0.000 1.220 117 K HN 0.268 nan 8.250 nan 0.000 0.450 118 V N 3.728 123.625 119.914 -0.028 0.000 2.581 118 V HA 0.505 4.625 4.120 0.000 0.000 0.303 118 V C -0.412 175.658 176.094 -0.041 0.000 1.041 118 V CA -0.925 61.332 62.300 -0.071 0.000 0.907 118 V CB 1.596 33.437 31.823 0.030 0.000 0.994 118 V HN 0.687 nan 8.190 nan 0.000 0.442 119 R N 3.029 123.480 120.500 -0.082 0.000 2.621 119 R HA 0.653 4.993 4.340 0.000 0.000 0.292 119 R C -1.930 174.383 176.300 0.021 0.000 0.969 119 R CA -0.632 55.438 56.100 -0.049 0.000 0.887 119 R CB 1.522 31.765 30.300 -0.096 0.000 1.180 119 R HN 0.588 nan 8.270 nan 0.000 0.450 120 F N 3.282 123.167 119.950 -0.108 0.000 2.562 120 F HA 0.489 5.016 4.527 0.000 0.000 0.319 120 F C -1.356 174.413 175.800 -0.051 0.000 1.154 120 F CA -0.487 57.483 58.000 -0.050 0.000 0.931 120 F CB 1.882 40.898 39.000 0.026 0.000 1.198 120 F HN 0.495 nan 8.300 nan 0.000 0.444 121 D N 3.919 124.194 120.400 -0.209 0.000 2.649 121 D HA 0.529 5.169 4.640 0.000 0.000 0.249 121 D C -0.778 175.446 176.300 -0.127 0.000 1.112 121 D CA -0.461 53.499 54.000 -0.068 0.000 0.850 121 D CB 2.350 43.093 40.800 -0.095 0.000 1.399 121 D HN 0.772 nan 8.370 nan 0.000 0.503 122 G N 0.217 109.067 108.800 0.082 0.000 2.662 122 G HA2 0.610 4.570 3.960 0.000 0.000 0.302 122 G HA3 0.610 4.570 3.960 0.000 0.000 0.302 122 G C -0.535 174.426 174.900 0.101 0.000 1.389 122 G CA -0.585 44.600 45.100 0.141 0.000 0.998 122 G HN 0.348 nan 8.290 nan 0.000 0.502 123 V N -0.636 119.246 119.914 -0.053 0.000 3.181 123 V HA 0.674 4.794 4.120 0.000 0.000 0.308 123 V C 0.481 176.435 176.094 -0.234 0.000 1.214 123 V CA -0.958 61.300 62.300 -0.070 0.000 1.053 123 V CB 1.355 33.143 31.823 -0.059 0.000 1.069 123 V HN 0.997 nan 8.190 nan 0.000 0.441 124 N N -0.721 117.910 118.700 -0.115 0.000 2.741 124 N HA -0.187 4.553 4.740 0.000 0.000 0.251 124 N C -0.792 174.629 175.510 -0.149 0.000 1.112 124 N CA 0.780 53.757 53.050 -0.121 0.000 0.750 124 N CB -1.175 37.231 38.487 -0.134 0.000 1.119 124 N HN 0.660 nan 8.380 nan 0.000 0.561 125 F N 1.183 121.131 119.950 -0.004 0.000 2.467 125 F HA 0.265 4.792 4.527 0.000 0.000 0.362 125 F C -1.596 174.195 175.800 -0.014 0.000 1.090 125 F CA -1.789 56.198 58.000 -0.021 0.000 1.202 125 F CB 0.601 39.558 39.000 -0.072 0.000 1.113 125 F HN -0.186 nan 8.300 nan 0.000 0.541 126 P HA -0.010 nan 4.420 nan 0.000 0.268 126 P C -1.834 175.510 177.300 0.074 0.000 1.204 126 P CA -0.942 62.215 63.100 0.094 0.000 0.768 126 P CB 0.272 32.014 31.700 0.071 0.000 0.842 127 P HA -0.179 nan 4.420 nan 0.000 0.219 127 P C 0.347 177.646 177.300 -0.001 0.000 1.146 127 P CA 1.584 64.702 63.100 0.029 0.000 0.808 127 P CB 0.188 31.904 31.700 0.027 0.000 0.779 128 N N -0.487 118.209 118.700 -0.006 0.000 2.214 128 N HA 0.102 4.842 4.740 0.000 0.000 0.214 128 N C 1.120 176.599 175.510 -0.052 0.000 1.132 128 N CA 0.131 53.164 53.050 -0.028 0.000 0.856 128 N CB 0.491 38.966 38.487 -0.019 0.000 1.020 128 N HN 0.125 nan 8.380 nan 0.000 0.509 129 G N 1.745 110.512 108.800 -0.054 0.000 2.616 129 G HA2 0.150 4.110 3.960 0.000 0.000 0.268 129 G HA3 0.150 4.110 3.960 0.000 0.000 0.268 129 G C -1.150 173.633 174.900 -0.195 0.000 1.213 129 G CA -0.775 44.261 45.100 -0.107 0.000 0.926 129 G HN -0.055 nan 8.290 nan 0.000 0.523 130 P HA -0.091 nan 4.420 nan 0.000 0.220 130 P C 1.814 178.904 177.300 -0.349 0.000 1.148 130 P CA 0.646 63.525 63.100 -0.368 0.000 0.803 130 P CB 0.189 31.563 31.700 -0.545 0.000 0.782 131 V N -0.006 119.670 119.914 -0.397 0.000 2.302 131 V HA -0.158 3.962 4.120 0.000 0.000 0.243 131 V C 2.629 178.530 176.094 -0.321 0.000 1.036 131 V CA 1.634 63.668 62.300 -0.442 0.000 1.020 131 V CB -1.041 30.265 31.823 -0.861 0.000 0.657 131 V HN 0.009 nan 8.190 nan 0.000 0.453 132 M N -0.510 118.939 119.600 -0.251 0.000 2.476 132 M HA -0.025 4.455 4.480 0.000 0.000 0.262 132 M C 1.753 177.981 176.300 -0.120 0.000 1.079 132 M CA 1.177 56.396 55.300 -0.135 0.000 1.104 132 M CB -0.904 31.659 32.600 -0.062 0.000 1.409 132 M HN 0.326 nan 8.290 nan 0.000 0.467 133 Q N 0.428 120.143 119.800 -0.142 0.000 2.280 133 Q HA 0.131 4.471 4.340 0.000 0.000 0.201 133 Q C -0.122 175.793 176.000 -0.142 0.000 0.890 133 Q CA 0.009 55.738 55.803 -0.123 0.000 0.947 133 Q CB 0.231 28.904 28.738 -0.109 0.000 1.081 133 Q HN 0.438 nan 8.270 nan 0.000 0.502 134 K N 0.968 121.260 120.400 -0.181 0.000 3.257 134 K HA -0.160 4.160 4.320 0.000 0.000 0.270 134 K C 0.183 176.681 176.600 -0.169 0.000 0.984 134 K CA 0.285 56.452 56.287 -0.201 0.000 0.739 134 K CB -0.455 31.928 32.500 -0.195 0.000 1.351 134 K HN -0.014 nan 8.250 nan 0.000 0.463 135 K N -0.011 120.281 120.400 -0.180 0.000 2.399 135 K HA 0.028 4.348 4.320 0.000 0.000 0.204 135 K C 0.657 177.162 176.600 -0.158 0.000 1.023 135 K CA 0.412 56.607 56.287 -0.153 0.000 1.127 135 K CB 0.749 33.156 32.500 -0.156 0.000 0.856 135 K HN 0.545 nan 8.250 nan 0.000 0.514 136 T N -2.164 112.281 114.554 -0.182 0.000 2.913 136 T HA 0.444 4.794 4.350 0.000 0.000 0.287 136 T C 1.285 175.903 174.700 -0.136 0.000 1.008 136 T CA -0.625 61.370 62.100 -0.174 0.000 1.067 136 T CB 1.305 70.040 68.868 -0.221 0.000 0.996 136 T HN -0.035 nan 8.240 nan 0.000 0.513 137 L N 0.669 121.825 121.223 -0.111 0.000 2.526 137 L HA 0.423 4.763 4.340 0.000 0.000 0.210 137 L C 0.828 177.681 176.870 -0.027 0.000 1.048 137 L CA -0.025 54.783 54.840 -0.052 0.000 0.852 137 L CB -0.005 42.032 42.059 -0.037 0.000 1.128 137 L HN 0.884 nan 8.230 nan 0.000 0.482 138 K N -1.903 118.463 120.400 -0.056 0.000 2.772 138 K HA 0.179 4.499 4.320 0.000 0.000 0.292 138 K C -2.163 174.423 176.600 -0.023 0.000 1.049 138 K CA -0.862 55.427 56.287 0.004 0.000 0.846 138 K CB 0.311 32.873 32.500 0.102 0.000 1.514 138 K HN -0.208 nan 8.250 nan 0.000 0.373 139 W N 1.784 123.160 121.300 0.126 0.000 2.316 139 W HA 0.292 4.952 4.660 0.000 0.000 0.321 139 W C 0.390 176.969 176.519 0.100 0.000 1.203 139 W CA -0.214 57.197 57.345 0.110 0.000 1.214 139 W CB 1.000 30.509 29.460 0.082 0.000 1.169 139 W HN 0.339 nan 8.180 nan 0.000 0.561 140 E N 1.335 121.754 120.200 0.365 0.000 2.371 140 E HA 0.353 4.703 4.350 0.000 0.000 0.257 140 E C 0.260 176.971 176.600 0.186 0.000 1.134 140 E CA -0.239 56.303 56.400 0.237 0.000 0.919 140 E CB 0.659 30.468 29.700 0.181 0.000 1.025 140 E HN 0.497 nan 8.360 nan 0.000 0.438 141 A N 1.223 124.121 122.820 0.129 0.000 2.429 141 A HA 0.322 4.642 4.320 0.000 0.000 0.242 141 A C 0.322 177.936 177.584 0.049 0.000 1.088 141 A CA 0.390 52.482 52.037 0.092 0.000 0.784 141 A CB 0.149 19.192 19.000 0.072 0.000 1.038 141 A HN 0.616 nan 8.150 nan 0.000 0.501 142 S N -1.203 114.521 115.700 0.040 0.000 2.656 142 S HA 0.771 5.241 4.470 0.000 0.000 0.273 142 S C -0.788 173.850 174.600 0.064 0.000 1.168 142 S CA -0.458 57.746 58.200 0.006 0.000 0.817 142 S CB 1.605 64.744 63.200 -0.102 0.000 1.146 142 S HN 0.873 nan 8.310 nan 0.000 0.475 143 T N 1.356 115.944 114.554 0.056 0.000 2.906 143 T HA 0.443 4.793 4.350 0.000 0.000 0.302 143 T C -0.992 173.772 174.700 0.106 0.000 1.002 143 T CA -0.426 61.739 62.100 0.109 0.000 0.988 143 T CB 1.193 70.129 68.868 0.113 0.000 0.972 143 T HN 0.713 nan 8.240 nan 0.000 0.447 144 E N 2.667 122.943 120.200 0.126 0.000 2.259 144 E HA 0.296 4.646 4.350 0.000 0.000 0.281 144 E C -0.717 175.869 176.600 -0.023 0.000 1.027 144 E CA -0.752 55.686 56.400 0.064 0.000 0.838 144 E CB 0.507 30.294 29.700 0.144 0.000 1.066 144 E HN 0.135 nan 8.360 nan 0.000 0.401 145 K N 4.413 124.777 120.400 -0.061 0.000 2.264 145 K HA 0.285 4.605 4.320 0.000 0.000 0.277 145 K C -0.513 175.880 176.600 -0.345 0.000 1.067 145 K CA -0.168 55.951 56.287 -0.279 0.000 0.900 145 K CB 0.937 33.373 32.500 -0.106 0.000 1.124 145 K HN 0.485 nan 8.250 nan 0.000 0.469 146 M N 4.749 123.928 119.600 -0.703 0.000 2.180 146 M HA 0.367 4.847 4.480 0.000 0.000 0.350 146 M C -0.653 175.331 176.300 -0.526 0.000 1.125 146 M CA -0.674 54.270 55.300 -0.594 0.000 1.031 146 M CB 0.486 32.497 32.600 -0.981 0.000 1.623 146 M HN 0.667 nan 8.290 nan 0.000 0.451 147 Y N 0.573 120.623 120.300 -0.418 0.000 2.713 147 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 147 Y C -1.982 173.853 175.900 -0.109 0.000 1.222 147 Y CA -1.531 56.431 58.100 -0.231 0.000 1.061 147 Y CB 1.095 39.487 38.460 -0.112 0.000 1.314 147 Y HN 0.485 nan 8.280 nan 0.000 0.453 148 L N 3.021 124.207 121.223 -0.062 0.000 2.312 148 L HA 0.623 4.963 4.340 0.000 0.000 0.281 148 L C -0.317 176.489 176.870 -0.108 0.000 1.070 148 L CA -0.737 54.014 54.840 -0.149 0.000 0.805 148 L CB 1.297 43.326 42.059 -0.050 0.000 1.174 148 L HN 0.637 nan 8.230 nan 0.000 0.434 149 R N 2.245 122.633 120.500 -0.187 0.000 2.388 149 R HA 0.174 4.514 4.340 0.000 0.000 0.314 149 R C -0.742 175.529 176.300 -0.050 0.000 0.959 149 R CA -0.773 55.280 56.100 -0.079 0.000 0.851 149 R CB 1.174 31.393 30.300 -0.135 0.000 1.168 149 R HN 0.615 nan 8.270 nan 0.000 0.472 150 D N 2.201 122.596 120.400 -0.007 0.000 2.708 150 D HA -0.190 4.450 4.640 0.000 0.000 0.236 150 D C 0.902 177.190 176.300 -0.019 0.000 1.146 150 D CA 1.934 55.929 54.000 -0.008 0.000 0.662 150 D CB -0.852 39.943 40.800 -0.009 0.000 1.059 150 D HN 1.039 nan 8.370 nan 0.000 0.428 151 G N -2.125 106.661 108.800 -0.024 0.000 2.184 151 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 151 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 151 G C 0.354 175.222 174.900 -0.053 0.000 0.975 151 G CA 0.373 45.455 45.100 -0.029 0.000 0.642 151 G HN 0.949 nan 8.290 nan 0.000 0.536 152 V N 1.443 121.308 119.914 -0.081 0.000 2.398 152 V HA 0.633 4.753 4.120 0.000 0.000 0.286 152 V C 0.603 176.585 176.094 -0.187 0.000 1.026 152 V CA -0.927 61.311 62.300 -0.103 0.000 0.868 152 V CB 1.675 33.457 31.823 -0.070 0.000 0.982 152 V HN 0.431 nan 8.190 nan 0.000 0.443 153 L N 5.489 126.555 121.223 -0.261 0.000 2.513 153 L HA 0.373 4.713 4.340 0.000 0.000 0.272 153 L C 0.288 177.080 176.870 -0.131 0.000 1.187 153 L CA 1.450 56.102 54.840 -0.312 0.000 0.895 153 L CB 0.541 42.221 42.059 -0.632 0.000 1.147 153 L HN 0.829 nan 8.230 nan 0.000 0.483 154 T N 3.984 118.376 114.554 -0.271 0.000 2.886 154 T HA 0.712 5.062 4.350 0.000 0.000 0.292 154 T C -0.171 174.404 174.700 -0.209 0.000 1.012 154 T CA -0.325 61.603 62.100 -0.287 0.000 0.982 154 T CB 1.631 70.131 68.868 -0.615 0.000 1.018 154 T HN 0.825 nan 8.240 nan 0.000 0.451 155 G N 1.723 110.528 108.800 0.008 0.000 2.557 155 G HA2 0.583 4.543 3.960 0.000 0.000 0.310 155 G HA3 0.583 4.543 3.960 0.000 0.000 0.310 155 G C -1.314 173.616 174.900 0.050 0.000 1.328 155 G CA -0.564 44.576 45.100 0.067 0.000 0.945 155 G HN 0.528 nan 8.290 nan 0.000 0.494 156 D N 1.354 121.817 120.400 0.105 0.000 2.192 156 D HA 0.609 5.249 4.640 0.000 0.000 0.246 156 D C 0.072 176.397 176.300 0.042 0.000 1.042 156 D CA 0.083 54.144 54.000 0.101 0.000 0.847 156 D CB 2.269 43.173 40.800 0.173 0.000 1.186 156 D HN 0.299 nan 8.370 nan 0.000 0.461 157 I N 0.282 120.854 120.570 0.002 0.000 2.656 157 I HA 0.193 4.363 4.170 0.000 0.000 0.292 157 I C -0.203 175.827 176.117 -0.145 0.000 1.144 157 I CA -0.814 60.428 61.300 -0.097 0.000 1.038 157 I CB 2.409 40.252 38.000 -0.261 0.000 1.244 157 I HN -0.013 nan 8.210 nan 0.000 0.420 158 T N 6.415 120.896 114.554 -0.122 0.000 2.863 158 T HA 0.406 4.756 4.350 0.000 0.000 0.299 158 T C 0.124 174.718 174.700 -0.176 0.000 0.973 158 T CA -0.316 61.717 62.100 -0.112 0.000 0.994 158 T CB -0.136 68.699 68.868 -0.055 0.000 0.961 158 T HN 0.249 nan 8.240 nan 0.000 0.552 159 M N 2.505 121.947 119.600 -0.262 0.000 2.528 159 M HA 0.776 5.256 4.480 0.000 0.000 0.318 159 M C -0.022 176.304 176.300 0.043 0.000 1.195 159 M CA -0.900 54.245 55.300 -0.259 0.000 1.000 159 M CB 1.615 33.756 32.600 -0.765 0.000 1.615 159 M HN 0.543 nan 8.290 nan 0.000 0.469 160 A N 2.500 125.474 122.820 0.256 0.000 2.488 160 A HA 0.749 5.069 4.320 0.000 0.000 0.295 160 A C -1.503 176.301 177.584 0.367 0.000 1.045 160 A CA -0.667 51.543 52.037 0.288 0.000 0.703 160 A CB 1.332 20.440 19.000 0.181 0.000 1.271 160 A HN 0.791 nan 8.150 nan 0.000 0.400 161 L N 2.302 123.632 121.223 0.179 0.000 2.289 161 L HA 0.467 4.807 4.340 0.000 0.000 0.285 161 L C -0.283 176.625 176.870 0.064 0.000 1.049 161 L CA -0.847 53.964 54.840 -0.049 0.000 0.804 161 L CB 1.534 43.464 42.059 -0.216 0.000 1.195 161 L HN 0.749 nan 8.230 nan 0.000 0.428 162 L N 4.947 126.157 121.223 -0.022 0.000 2.331 162 L HA 0.436 4.776 4.340 0.000 0.000 0.278 162 L C -0.629 176.132 176.870 -0.182 0.000 1.106 162 L CA 0.430 55.122 54.840 -0.246 0.000 0.824 162 L CB 0.553 42.531 42.059 -0.136 0.000 1.142 162 L HN 0.401 nan 8.230 nan 0.000 0.443 163 L N 3.948 125.044 121.223 -0.212 0.000 2.313 163 L HA 0.525 4.865 4.340 0.000 0.000 0.268 163 L C 0.305 177.100 176.870 -0.126 0.000 1.010 163 L CA -1.240 53.513 54.840 -0.146 0.000 0.814 163 L CB 1.253 43.233 42.059 -0.132 0.000 1.304 163 L HN 0.549 nan 8.230 nan 0.000 0.441 164 K N 0.400 120.740 120.400 -0.100 0.000 2.469 164 K HA 0.219 4.539 4.320 0.000 0.000 0.274 164 K C 0.826 177.384 176.600 -0.070 0.000 0.983 164 K CA 0.902 57.145 56.287 -0.073 0.000 0.974 164 K CB 0.258 32.720 32.500 -0.063 0.000 0.913 164 K HN 0.912 nan 8.250 nan 0.000 0.493 165 G N 1.837 110.606 108.800 -0.052 0.000 2.157 165 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 165 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 165 G C 0.016 174.891 174.900 -0.042 0.000 0.982 165 G CA 0.237 45.313 45.100 -0.041 0.000 0.650 165 G HN 0.894 nan 8.290 nan 0.000 0.527 166 D N -1.623 118.740 120.400 -0.060 0.000 2.699 166 D HA -0.045 4.595 4.640 0.000 0.000 0.239 166 D C 0.354 176.614 176.300 -0.068 0.000 1.136 166 D CA 1.943 55.905 54.000 -0.062 0.000 0.668 166 D CB -1.263 39.528 40.800 -0.015 0.000 1.060 166 D HN 1.811 nan 8.370 nan 0.000 0.429 167 V N -2.204 117.632 119.914 -0.130 0.000 3.102 167 V HA 0.861 4.981 4.120 0.000 0.000 0.312 167 V C -0.018 175.940 176.094 -0.227 0.000 1.135 167 V CA -0.928 61.327 62.300 -0.074 0.000 1.022 167 V CB 2.117 33.933 31.823 -0.010 0.000 1.056 167 V HN 0.178 nan 8.190 nan 0.000 0.436 168 H N 0.584 119.701 119.070 0.078 0.000 2.573 168 H HA 0.685 5.241 4.556 0.000 0.000 0.351 168 H C -1.577 173.869 175.328 0.196 0.000 1.163 168 H CA -0.286 55.831 56.048 0.114 0.000 1.205 168 H CB 1.942 31.759 29.762 0.092 0.000 1.605 168 H HN 0.884 nan 8.280 nan 0.000 0.525 169 Y N 2.011 122.408 120.300 0.162 0.000 2.327 169 Y HA 0.375 4.925 4.550 0.000 0.000 0.325 169 Y C -0.858 175.169 175.900 0.212 0.000 0.999 169 Y CA -1.070 57.123 58.100 0.155 0.000 1.195 169 Y CB 0.656 39.177 38.460 0.101 0.000 1.132 169 Y HN 0.454 nan 8.280 nan 0.000 0.455 170 R N 4.168 124.682 120.500 0.023 0.000 2.490 170 R HA 0.422 4.762 4.340 0.000 0.000 0.278 170 R C -1.133 175.052 176.300 -0.191 0.000 1.069 170 R CA -0.261 55.813 56.100 -0.043 0.000 1.080 170 R CB 1.347 31.652 30.300 0.009 0.000 1.030 170 R HN 0.756 nan 8.270 nan 0.000 0.491 171 C N 2.321 121.535 119.300 -0.143 0.000 2.608 171 C HA 0.363 4.823 4.460 0.000 0.000 0.325 171 C C -1.353 173.541 174.990 -0.159 0.000 1.147 171 C CA -0.701 58.139 59.018 -0.297 0.000 1.359 171 C CB 1.401 28.869 27.740 -0.455 0.000 1.912 171 C HN 0.692 nan 8.230 nan 0.000 0.466 172 D N 3.681 124.014 120.400 -0.113 0.000 2.233 172 D HA 0.452 5.092 4.640 0.000 0.000 0.240 172 D C -0.677 175.698 176.300 0.124 0.000 1.074 172 D CA 0.299 54.283 54.000 -0.026 0.000 0.838 172 D CB 0.933 41.715 40.800 -0.029 0.000 1.124 172 D HN 0.503 nan 8.370 nan 0.000 0.475 173 F N 1.267 121.099 119.950 -0.197 0.000 2.443 173 F HA 0.448 4.975 4.527 0.000 0.000 0.335 173 F C 0.877 176.585 175.800 -0.154 0.000 1.104 173 F CA -1.068 56.806 58.000 -0.211 0.000 1.013 173 F CB 1.975 40.816 39.000 -0.265 0.000 1.136 173 F HN -0.046 nan 8.300 nan 0.000 0.470 174 R N 2.048 122.540 120.500 -0.013 0.000 2.483 174 R HA 0.425 4.765 4.340 0.000 0.000 0.303 174 R C -1.745 174.461 176.300 -0.157 0.000 0.987 174 R CA -0.318 55.751 56.100 -0.053 0.000 0.881 174 R CB 1.819 32.091 30.300 -0.046 0.000 1.177 174 R HN 0.636 nan 8.270 nan 0.000 0.451 175 T N 3.059 117.488 114.554 -0.209 0.000 2.807 175 T HA 0.366 4.716 4.350 0.000 0.000 0.279 175 T C -0.523 173.909 174.700 -0.447 0.000 0.993 175 T CA -0.613 61.246 62.100 -0.401 0.000 0.970 175 T CB 1.651 70.106 68.868 -0.689 0.000 0.950 175 T HN 0.657 nan 8.240 nan 0.000 0.441 176 T N 0.736 115.072 114.554 -0.363 0.000 2.823 176 T HA 0.680 5.030 4.350 0.000 0.000 0.279 176 T C -1.147 173.430 174.700 -0.204 0.000 0.998 176 T CA -0.774 61.185 62.100 -0.235 0.000 0.994 176 T CB 0.612 69.419 68.868 -0.102 0.000 0.960 176 T HN 0.447 nan 8.240 nan 0.000 0.448 177 Y N 1.042 121.421 120.300 0.131 0.000 2.364 177 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 177 Y C 0.407 176.464 175.900 0.262 0.000 0.975 177 Y CA -1.073 57.224 58.100 0.328 0.000 1.089 177 Y CB 2.062 40.736 38.460 0.357 0.000 1.192 177 Y HN 0.538 nan 8.280 nan 0.000 0.454 178 K N 2.004 122.728 120.400 0.540 0.000 2.579 178 K HA 0.405 4.725 4.320 0.000 0.000 0.250 178 K C -0.710 176.132 176.600 0.404 0.000 0.952 178 K CA -0.622 55.900 56.287 0.392 0.000 0.857 178 K CB 2.147 34.776 32.500 0.215 0.000 1.123 178 K HN 0.567 nan 8.250 nan 0.000 0.433 179 S N 1.674 117.565 115.700 0.319 0.000 2.584 179 S HA 0.222 4.692 4.470 0.000 0.000 0.273 179 S C 0.712 175.314 174.600 0.004 0.000 1.311 179 S CA -0.386 57.824 58.200 0.017 0.000 1.034 179 S CB 0.664 63.572 63.200 -0.486 0.000 0.939 179 S HN 0.618 nan 8.310 nan 0.000 0.513 180 R N 1.041 121.518 120.500 -0.040 0.000 2.362 180 R HA 0.167 4.507 4.340 0.000 0.000 0.227 180 R C -0.095 176.157 176.300 -0.080 0.000 0.905 180 R CA -0.110 55.965 56.100 -0.040 0.000 1.067 180 R CB 0.229 30.512 30.300 -0.029 0.000 1.078 180 R HN 0.539 nan 8.270 nan 0.000 0.516 181 Q N 2.473 122.187 119.800 -0.143 0.000 2.286 181 Q HA -0.003 4.337 4.340 0.000 0.000 0.257 181 Q C -0.458 175.470 176.000 -0.121 0.000 0.941 181 Q CA -0.204 55.513 55.803 -0.143 0.000 0.912 181 Q CB 0.849 29.465 28.738 -0.204 0.000 1.192 181 Q HN 0.062 nan 8.270 nan 0.000 0.410 182 E N 2.666 122.818 120.200 -0.080 0.000 2.366 182 E HA 0.313 4.663 4.350 0.000 0.000 0.266 182 E C 0.274 176.833 176.600 -0.069 0.000 1.051 182 E CA 0.181 56.544 56.400 -0.062 0.000 0.884 182 E CB 0.571 30.247 29.700 -0.039 0.000 1.006 182 E HN 0.851 nan 8.360 nan 0.000 0.417 183 G N 1.530 110.296 108.800 -0.057 0.000 2.179 183 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 183 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 183 G C 0.184 175.039 174.900 -0.076 0.000 1.010 183 G CA 0.246 45.314 45.100 -0.054 0.000 0.736 183 G HN 0.464 nan 8.290 nan 0.000 0.513 184 V N 0.577 120.423 119.914 -0.113 0.000 2.655 184 V HA 0.211 4.331 4.120 0.000 0.000 0.300 184 V C 1.134 177.173 176.094 -0.090 0.000 1.044 184 V CA 0.474 62.676 62.300 -0.163 0.000 1.095 184 V CB 1.488 33.112 31.823 -0.332 0.000 0.952 184 V HN 0.449 nan 8.190 nan 0.000 0.485 185 K N 5.464 125.810 120.400 -0.091 0.000 2.312 185 K HA 0.395 4.715 4.320 0.000 0.000 0.287 185 K C -0.632 175.948 176.600 -0.033 0.000 1.062 185 K CA -0.498 55.757 56.287 -0.053 0.000 0.934 185 K CB 0.395 32.859 32.500 -0.059 0.000 1.027 185 K HN 0.578 nan 8.250 nan 0.000 0.478 186 L N 6.955 128.176 121.223 -0.002 0.000 2.371 186 L HA 0.353 4.693 4.340 0.000 0.000 0.272 186 L C -1.630 175.219 176.870 -0.035 0.000 1.124 186 L CA -1.929 52.912 54.840 0.002 0.000 0.816 186 L CB 0.618 42.674 42.059 -0.006 0.000 1.129 186 L HN 0.642 nan 8.230 nan 0.000 0.448 187 P HA 0.266 nan 4.420 nan 0.000 0.280 187 P C -0.277 177.036 177.300 0.022 0.000 1.272 187 P CA -0.336 62.731 63.100 -0.055 0.000 0.819 187 P CB 1.331 32.958 31.700 -0.121 0.000 1.122 188 G N -0.582 108.254 108.800 0.059 0.000 2.531 188 G HA2 0.232 4.192 3.960 0.000 0.000 0.281 188 G HA3 0.232 4.192 3.960 0.000 0.000 0.281 188 G C -1.106 173.916 174.900 0.203 0.000 1.382 188 G CA -0.678 44.492 45.100 0.117 0.000 1.045 188 G HN 0.472 nan 8.290 nan 0.000 0.533 189 Y N 2.116 122.448 120.300 0.054 0.000 2.632 189 Y HA 0.275 4.826 4.550 0.000 0.000 0.329 189 Y C 1.051 176.890 175.900 -0.101 0.000 1.174 189 Y CA 0.775 58.850 58.100 -0.041 0.000 1.469 189 Y CB 0.001 38.405 38.460 -0.093 0.000 1.242 189 Y HN 0.698 nan 8.280 nan 0.000 0.540 190 H N 3.156 121.845 119.070 -0.636 0.000 2.950 190 H HA 0.466 5.022 4.556 0.000 0.000 0.272 190 H C -1.992 172.634 175.328 -1.170 0.000 1.495 190 H CA -1.259 54.374 56.048 -0.691 0.000 1.183 190 H CB 0.745 30.352 29.762 -0.259 0.000 1.867 190 H HN 0.471 nan 8.280 nan 0.000 0.597 191 F N -0.533 119.215 119.950 -0.337 0.000 2.588 191 F HA 0.587 5.114 4.527 0.000 0.000 0.314 191 F C -0.462 175.045 175.800 -0.489 0.000 1.069 191 F CA -1.037 56.656 58.000 -0.511 0.000 0.931 191 F CB 2.510 41.090 39.000 -0.701 0.000 1.260 191 F HN 0.290 nan 8.300 nan 0.000 0.465 192 V N 1.658 121.462 119.914 -0.183 0.000 2.447 192 V HA 0.297 4.417 4.120 0.000 0.000 0.292 192 V C -1.061 174.909 176.094 -0.207 0.000 1.021 192 V CA -0.870 61.282 62.300 -0.247 0.000 0.850 192 V CB 1.468 33.100 31.823 -0.319 0.000 1.005 192 V HN 0.600 nan 8.190 nan 0.000 0.426 193 D N 3.440 123.774 120.400 -0.111 0.000 2.345 193 D HA 0.417 5.057 4.640 0.000 0.000 0.247 193 D C -0.156 175.984 176.300 -0.267 0.000 1.108 193 D CA 0.246 54.206 54.000 -0.067 0.000 0.894 193 D CB 0.661 41.453 40.800 -0.015 0.000 1.203 193 D HN 0.530 nan 8.370 nan 0.000 0.430 194 H N -0.101 118.938 119.070 -0.053 0.000 2.821 194 H HA 0.496 5.052 4.556 0.000 0.000 0.373 194 H C -0.898 174.413 175.328 -0.029 0.000 1.165 194 H CA -0.710 55.304 56.048 -0.057 0.000 1.154 194 H CB 2.271 31.988 29.762 -0.077 0.000 1.765 194 H HN 0.319 nan 8.280 nan 0.000 0.549 195 C N 3.953 123.347 119.300 0.156 0.000 2.727 195 C HA 0.458 4.918 4.460 0.000 0.000 0.369 195 C C -0.534 174.568 174.990 0.186 0.000 1.067 195 C CA -0.499 58.615 59.018 0.160 0.000 1.273 195 C CB -0.773 27.064 27.740 0.162 0.000 1.778 195 C HN 0.757 nan 8.230 nan 0.000 0.467 196 I N 5.293 125.975 120.570 0.186 0.000 2.412 196 I HA 0.726 4.896 4.170 0.000 0.000 0.296 196 I C -0.333 175.952 176.117 0.281 0.000 0.987 196 I CA 0.432 61.857 61.300 0.208 0.000 1.180 196 I CB 1.724 39.821 38.000 0.161 0.000 1.340 196 I HN 0.726 nan 8.210 nan 0.000 0.455 197 S N 7.215 123.095 115.700 0.301 0.000 2.546 197 S HA 0.526 4.996 4.470 0.000 0.000 0.272 197 S C -0.608 174.149 174.600 0.263 0.000 1.140 197 S CA -0.533 57.836 58.200 0.282 0.000 0.920 197 S CB 1.743 65.102 63.200 0.264 0.000 1.083 197 S HN 0.457 nan 8.310 nan 0.000 0.476 198 I N 3.643 124.353 120.570 0.234 0.000 2.322 198 I HA 0.143 4.313 4.170 0.000 0.000 0.292 198 I C 0.953 177.165 176.117 0.158 0.000 1.060 198 I CA -0.186 61.236 61.300 0.204 0.000 1.309 198 I CB 0.560 38.684 38.000 0.207 0.000 1.415 198 I HN 0.656 nan 8.210 nan 0.000 0.492 199 L N 6.648 127.941 121.223 0.117 0.000 2.109 199 L HA 0.021 4.362 4.340 0.000 0.000 0.207 199 L C 0.909 177.793 176.870 0.024 0.000 1.086 199 L CA 1.014 55.885 54.840 0.051 0.000 0.760 199 L CB -0.361 41.703 42.059 0.008 0.000 0.910 199 L HN 0.676 nan 8.230 nan 0.000 0.437 200 R N -0.697 119.817 120.500 0.023 0.000 2.728 200 R HA 0.530 4.870 4.340 0.000 0.000 0.274 200 R C -1.489 174.777 176.300 -0.057 0.000 1.032 200 R CA -0.906 55.157 56.100 -0.061 0.000 0.866 200 R CB 1.400 31.630 30.300 -0.117 0.000 1.263 200 R HN 0.110 nan 8.270 nan 0.000 0.475 201 H N -1.923 117.007 119.070 -0.234 0.000 3.037 201 H HA 0.386 4.942 4.556 0.000 0.000 0.336 201 H C -1.682 173.421 175.328 -0.375 0.000 1.323 201 H CA -1.011 54.820 56.048 -0.361 0.000 1.159 201 H CB 1.121 30.513 29.762 -0.617 0.000 1.882 201 H HN 0.771 nan 8.280 nan 0.000 0.535 202 D N 0.382 120.605 120.400 -0.295 0.000 2.451 202 D HA 0.113 4.753 4.640 0.000 0.000 0.259 202 D C 1.193 177.353 176.300 -0.234 0.000 1.201 202 D CA -0.811 53.032 54.000 -0.262 0.000 1.028 202 D CB 1.050 41.756 40.800 -0.158 0.000 1.095 202 D HN 0.566 nan 8.370 nan 0.000 0.539 203 K N -0.422 119.878 120.400 -0.166 0.000 2.034 203 K HA -0.197 4.123 4.320 0.000 0.000 0.214 203 K C 0.631 177.202 176.600 -0.047 0.000 1.051 203 K CA 1.970 58.197 56.287 -0.100 0.000 0.931 203 K CB -0.486 31.976 32.500 -0.064 0.000 0.715 203 K HN 0.396 nan 8.250 nan 0.000 0.446 204 D N -1.489 118.899 120.400 -0.020 0.000 2.340 204 D HA 0.074 4.714 4.640 0.000 0.000 0.217 204 D C -0.410 175.997 176.300 0.179 0.000 1.081 204 D CA 0.074 54.120 54.000 0.078 0.000 0.842 204 D CB 0.056 40.869 40.800 0.022 0.000 0.934 204 D HN 0.306 nan 8.370 nan 0.000 0.511 205 Y N -0.693 119.549 120.300 -0.096 0.000 4.272 205 Y HA -0.318 4.232 4.550 0.000 0.000 0.232 205 Y C 1.187 176.973 175.900 -0.190 0.000 1.149 205 Y CA 0.365 58.321 58.100 -0.240 0.000 1.961 205 Y CB -2.746 35.476 38.460 -0.396 0.000 1.611 205 Y HN 0.159 nan 8.280 nan 0.000 0.682 206 N N 0.443 119.143 118.700 -0.000 0.000 2.309 206 N HA -0.071 4.669 4.740 0.000 0.000 0.182 206 N C 0.118 175.622 175.510 -0.011 0.000 1.018 206 N CA 1.092 54.155 53.050 0.021 0.000 0.876 206 N CB 0.108 38.601 38.487 0.011 0.000 0.972 206 N HN 0.475 nan 8.380 nan 0.000 0.434 207 E N 0.705 120.863 120.200 -0.071 0.000 2.218 207 E HA 0.405 4.755 4.350 0.000 0.000 0.263 207 E C -1.400 175.118 176.600 -0.137 0.000 0.879 207 E CA -0.430 55.919 56.400 -0.085 0.000 0.762 207 E CB 2.752 32.408 29.700 -0.074 0.000 1.166 207 E HN -0.176 nan 8.360 nan 0.000 0.415 208 V N 2.832 122.661 119.914 -0.142 0.000 2.709 208 V HA 0.339 4.459 4.120 0.000 0.000 0.308 208 V C -0.643 175.409 176.094 -0.070 0.000 1.062 208 V CA -0.929 61.281 62.300 -0.149 0.000 0.901 208 V CB 2.213 33.837 31.823 -0.332 0.000 1.003 208 V HN 0.454 nan 8.190 nan 0.000 0.425 209 K N 3.777 124.161 120.400 -0.027 0.000 2.293 209 K HA 0.700 5.020 4.320 0.000 0.000 0.267 209 K C -1.371 175.267 176.600 0.063 0.000 1.010 209 K CA -0.238 56.051 56.287 0.003 0.000 0.875 209 K CB 1.188 33.683 32.500 -0.008 0.000 1.106 209 K HN 0.534 nan 8.250 nan 0.000 0.450 210 L N 4.996 126.272 121.223 0.087 0.000 2.330 210 L HA 0.631 4.971 4.340 0.000 0.000 0.271 210 L C -1.654 175.337 176.870 0.203 0.000 1.013 210 L CA -0.706 54.233 54.840 0.165 0.000 0.816 210 L CB 1.357 43.528 42.059 0.186 0.000 1.287 210 L HN 0.726 nan 8.230 nan 0.000 0.435 211 Y N 2.565 122.912 120.300 0.078 0.000 2.513 211 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 211 Y C -1.342 174.611 175.900 0.089 0.000 1.055 211 Y CA -0.580 57.549 58.100 0.048 0.000 1.020 211 Y CB 1.528 40.008 38.460 0.033 0.000 1.301 211 Y HN 0.720 nan 8.280 nan 0.000 0.453 212 E N 4.242 124.098 120.200 -0.574 0.000 2.314 212 E HA 0.257 4.607 4.350 0.000 0.000 0.272 212 E C -2.117 174.173 176.600 -0.516 0.000 0.884 212 E CA -0.810 55.389 56.400 -0.335 0.000 0.753 212 E CB 1.778 31.427 29.700 -0.086 0.000 1.213 212 E HN 0.926 nan 8.360 nan 0.000 0.432 213 H N 1.748 120.653 119.070 -0.275 0.000 2.529 213 H HA 0.751 5.307 4.556 0.000 0.000 0.348 213 H C -1.705 173.597 175.328 -0.045 0.000 1.079 213 H CA -0.685 55.280 56.048 -0.138 0.000 1.198 213 H CB 1.672 31.456 29.762 0.036 0.000 1.521 213 H HN 0.522 nan 8.280 nan 0.000 0.514 214 A N 4.476 127.369 122.820 0.121 0.000 2.455 214 A HA 0.572 4.892 4.320 0.000 0.000 0.300 214 A C -1.644 175.873 177.584 -0.112 0.000 1.040 214 A CA -0.532 51.424 52.037 -0.136 0.000 0.697 214 A CB 1.744 20.627 19.000 -0.194 0.000 1.265 214 A HN 0.430 nan 8.150 nan 0.000 0.407 215 V N 1.378 121.169 119.914 -0.205 0.000 2.623 215 V HA 0.686 4.806 4.120 0.000 0.000 0.304 215 V C 0.401 176.408 176.094 -0.145 0.000 1.054 215 V CA -0.305 61.920 62.300 -0.126 0.000 0.882 215 V CB 1.546 33.320 31.823 -0.083 0.000 1.002 215 V HN 1.470 nan 8.190 nan 0.000 0.424 216 A N 4.017 126.662 122.820 -0.291 0.000 2.316 216 A HA 0.917 5.237 4.320 0.000 0.000 0.284 216 A C -0.337 177.184 177.584 -0.104 0.000 1.115 216 A CA 0.090 51.885 52.037 -0.403 0.000 0.812 216 A CB 0.391 18.677 19.000 -1.190 0.000 1.064 216 A HN 1.462 nan 8.150 nan 0.000 0.489 217 H N -2.479 116.583 119.070 -0.012 0.000 2.902 217 H HA 0.585 5.141 4.556 0.000 0.000 0.297 217 H C -0.355 175.165 175.328 0.320 0.000 1.406 217 H CA -0.111 56.002 56.048 0.108 0.000 1.134 217 H CB 0.736 30.545 29.762 0.078 0.000 1.833 217 H HN 0.172 nan 8.280 nan 0.000 0.527 218 S N 0.053 116.051 115.700 0.496 0.000 2.572 218 S HA 0.465 4.935 4.470 0.000 0.000 0.228 218 S C 0.978 175.920 174.600 0.570 0.000 0.963 218 S CA 0.066 58.583 58.200 0.529 0.000 0.939 218 S CB -0.253 63.216 63.200 0.448 0.000 0.804 218 S HN 1.139 nan 8.310 nan 0.000 0.480 219 G N 1.441 110.574 108.800 0.555 0.000 2.697 219 G HA2 -0.042 3.918 3.960 0.000 0.000 0.240 219 G HA3 -0.042 3.918 3.960 0.000 0.000 0.240 219 G C -0.407 174.525 174.900 0.053 0.000 1.346 219 G CA -0.297 44.829 45.100 0.043 0.000 0.887 219 G HN 1.251 nan 8.290 nan 0.000 0.569 220 L N 0.000 121.198 121.223 -0.042 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 220 L CB 0.000 42.076 42.059 0.028 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502