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 1gig_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFLLI SNGVHWVRQP PGKGLEWLGV DATA SEQUENCE IWAGGNTNYN SALMSRVSIS KDNSKSQVFL KMKSLQTDDT AMYYcARDFY DATA SEQUENCE DYDVFYYAMD YWGQGTSVTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV P 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 1 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 2 V N 1.900 121.706 119.914 -0.180 0.000 2.450 2 V HA 0.218 4.338 4.120 0.000 0.000 0.281 2 V C 0.003 176.003 176.094 -0.156 0.000 1.019 2 V CA 0.497 62.661 62.300 -0.227 0.000 1.062 2 V CB 0.087 31.438 31.823 -0.787 0.000 0.979 2 V HN 0.700 nan 8.190 nan 0.000 0.477 3 Q N 3.964 123.775 119.800 0.019 0.000 2.379 3 Q HA 0.781 5.121 4.340 0.000 0.000 0.278 3 Q C -1.741 174.315 176.000 0.094 0.000 1.068 3 Q CA -0.636 55.193 55.803 0.043 0.000 0.816 3 Q CB 2.593 31.337 28.738 0.009 0.000 1.387 3 Q HN 0.670 nan 8.270 nan 0.000 0.413 4 L N 1.634 122.911 121.223 0.090 0.000 2.438 4 L HA 0.604 4.944 4.340 0.000 0.000 0.270 4 L C -1.185 175.712 176.870 0.045 0.000 0.972 4 L CA -0.504 54.371 54.840 0.058 0.000 0.831 4 L CB 2.035 44.136 42.059 0.071 0.000 1.273 4 L HN 0.348 nan 8.230 nan 0.000 0.405 5 K N 2.174 122.583 120.400 0.016 0.000 2.507 5 K HA 0.604 4.924 4.320 0.000 0.000 0.252 5 K C -1.093 175.533 176.600 0.043 0.000 0.943 5 K CA -0.822 55.487 56.287 0.037 0.000 0.808 5 K CB 2.303 34.820 32.500 0.029 0.000 1.142 5 K HN 0.390 nan 8.250 nan 0.000 0.426 6 E N 0.891 121.138 120.200 0.078 0.000 2.283 6 E HA 0.410 4.760 4.350 0.000 0.000 0.271 6 E C -0.764 175.902 176.600 0.109 0.000 1.031 6 E CA -0.587 55.894 56.400 0.135 0.000 0.868 6 E CB 1.513 31.326 29.700 0.189 0.000 1.094 6 E HN 0.528 nan 8.360 nan 0.000 0.401 7 S N -0.094 115.679 115.700 0.122 0.000 2.546 7 S HA 0.874 5.344 4.470 0.000 0.000 0.272 7 S C -0.272 174.364 174.600 0.061 0.000 1.140 7 S CA -0.619 57.624 58.200 0.072 0.000 0.920 7 S CB 1.714 64.948 63.200 0.056 0.000 1.083 7 S HN 0.654 nan 8.310 nan 0.000 0.476 8 G N 1.117 109.929 108.800 0.020 0.000 2.721 8 G HA2 0.737 4.697 3.960 0.000 0.000 0.296 8 G HA3 0.737 4.697 3.960 0.000 0.000 0.296 8 G C -2.349 172.530 174.900 -0.035 0.000 1.383 8 G CA -1.079 44.008 45.100 -0.021 0.000 0.788 8 G HN 0.566 nan 8.290 nan 0.000 0.500 9 P HA 0.144 nan 4.420 nan 0.000 0.236 9 P C 1.446 178.716 177.300 -0.050 0.000 1.177 9 P CA 1.499 64.567 63.100 -0.053 0.000 0.773 9 P CB 0.549 32.211 31.700 -0.062 0.000 0.878 10 G N 0.822 109.594 108.800 -0.047 0.000 4.766 10 G HA2 -0.304 3.657 3.960 0.000 0.000 0.314 10 G HA3 -0.304 3.657 3.960 0.000 0.000 0.314 10 G C -0.392 174.483 174.900 -0.041 0.000 1.427 10 G CA 0.231 45.302 45.100 -0.049 0.000 1.024 10 G HN 0.557 nan 8.290 nan 0.000 0.754 11 L N 1.725 122.925 121.223 -0.038 0.000 2.307 11 L HA 0.767 5.107 4.340 0.000 0.000 0.284 11 L C 0.213 177.093 176.870 0.016 0.000 1.023 11 L CA -0.643 54.198 54.840 0.001 0.000 0.810 11 L CB 1.898 43.961 42.059 0.007 0.000 1.231 11 L HN 1.277 nan 8.230 nan 0.000 0.423 12 V N 2.161 122.095 119.914 0.034 0.000 2.925 12 V HA 0.960 5.080 4.120 0.000 0.000 0.311 12 V C -0.065 176.056 176.094 0.045 0.000 1.104 12 V CA -0.677 61.634 62.300 0.019 0.000 0.954 12 V CB 1.036 32.846 31.823 -0.021 0.000 1.022 12 V HN 1.036 nan 8.190 nan 0.000 0.427 13 A N 3.902 126.742 122.820 0.033 0.000 2.316 13 A HA 0.884 5.204 4.320 0.000 0.000 0.284 13 A C -2.443 175.154 177.584 0.021 0.000 1.115 13 A CA -1.743 50.315 52.037 0.036 0.000 0.812 13 A CB 0.075 19.089 19.000 0.024 0.000 1.064 13 A HN 0.787 nan 8.150 nan 0.000 0.489 14 P HA 0.032 nan 4.420 nan 0.000 0.267 14 P C 0.598 177.901 177.300 0.004 0.000 1.201 14 P CA 1.604 64.713 63.100 0.016 0.000 0.775 14 P CB 0.506 32.216 31.700 0.018 0.000 0.854 15 S N -1.186 114.513 115.700 -0.002 0.000 3.476 15 S HA -0.209 4.261 4.470 0.000 0.000 0.309 15 S C 0.343 174.933 174.600 -0.017 0.000 1.222 15 S CA 0.977 59.172 58.200 -0.009 0.000 0.922 15 S CB -2.025 61.171 63.200 -0.007 0.000 1.023 15 S HN 0.512 nan 8.310 nan 0.000 0.591 16 Q N 0.032 119.820 119.800 -0.020 0.000 3.106 16 Q HA 0.771 5.112 4.340 0.000 0.000 0.247 16 Q C -0.121 175.852 176.000 -0.045 0.000 1.033 16 Q CA -0.602 55.184 55.803 -0.029 0.000 0.888 16 Q CB 1.099 29.824 28.738 -0.023 0.000 1.586 16 Q HN 0.328 nan 8.270 nan 0.000 0.482 17 S N -0.006 115.660 115.700 -0.057 0.000 2.621 17 S HA 0.695 5.166 4.470 0.000 0.000 0.302 17 S C -1.180 173.359 174.600 -0.100 0.000 1.093 17 S CA -0.505 57.647 58.200 -0.080 0.000 1.017 17 S CB 0.999 64.149 63.200 -0.084 0.000 1.077 17 S HN 0.341 nan 8.310 nan 0.000 0.517 18 L N 2.181 123.321 121.223 -0.138 0.000 2.385 18 L HA 0.735 5.075 4.340 0.000 0.000 0.273 18 L C -1.196 175.547 176.870 -0.211 0.000 0.990 18 L CA 0.093 54.821 54.840 -0.187 0.000 0.821 18 L CB 1.930 43.844 42.059 -0.242 0.000 1.279 18 L HN 0.565 nan 8.230 nan 0.000 0.412 19 S N 5.893 121.477 115.700 -0.194 0.000 2.594 19 S HA 0.799 5.269 4.470 0.000 0.000 0.296 19 S C -0.736 173.766 174.600 -0.162 0.000 1.124 19 S CA -0.442 57.653 58.200 -0.176 0.000 1.011 19 S CB 1.225 64.347 63.200 -0.130 0.000 1.016 19 S HN 0.524 nan 8.310 nan 0.000 0.485 20 I N 1.689 122.151 120.570 -0.179 0.000 2.730 20 I HA 0.525 4.696 4.170 0.000 0.000 0.298 20 I C -0.529 175.645 176.117 0.095 0.000 1.089 20 I CA -0.614 60.623 61.300 -0.104 0.000 1.041 20 I CB 2.725 40.571 38.000 -0.257 0.000 1.235 20 I HN 0.431 nan 8.210 nan 0.000 0.423 21 T N 2.720 117.417 114.554 0.239 0.000 2.841 21 T HA 0.305 4.655 4.350 0.000 0.000 0.283 21 T C -1.105 173.779 174.700 0.306 0.000 1.000 21 T CA -0.434 61.852 62.100 0.309 0.000 0.977 21 T CB 1.621 70.647 68.868 0.263 0.000 0.979 21 T HN 0.665 nan 8.240 nan 0.000 0.446 22 c N 3.830 122.561 118.600 0.217 0.000 2.281 22 c HA 0.660 5.230 4.570 0.000 0.000 0.323 22 c C 0.233 174.268 174.090 -0.091 0.000 1.270 22 c CA -0.249 56.086 56.329 0.010 0.000 1.559 22 c CB -0.981 41.368 42.510 -0.269 0.000 2.239 22 c HN 0.920 nan 8.230 nan 0.000 0.488 23 T N 6.218 120.733 114.554 -0.065 0.000 2.749 23 T HA 0.493 4.843 4.350 0.000 0.000 0.287 23 T C 0.143 174.767 174.700 -0.127 0.000 0.970 23 T CA -0.267 61.775 62.100 -0.097 0.000 0.980 23 T CB 0.892 69.730 68.868 -0.050 0.000 0.924 23 T HN 0.927 nan 8.240 nan 0.000 0.456 24 V N 1.384 121.168 119.914 -0.217 0.000 2.850 24 V HA 1.011 5.131 4.120 0.000 0.000 0.315 24 V C -0.161 175.718 176.094 -0.358 0.000 1.064 24 V CA -0.871 61.239 62.300 -0.316 0.000 0.979 24 V CB 1.790 33.254 31.823 -0.599 0.000 1.039 24 V HN 0.935 nan 8.190 nan 0.000 0.452 25 S N 0.705 116.204 115.700 -0.335 0.000 2.537 25 S HA 0.763 5.233 4.470 0.000 0.000 0.270 25 S C 0.396 174.899 174.600 -0.161 0.000 1.142 25 S CA 0.395 58.449 58.200 -0.244 0.000 0.870 25 S CB 1.169 64.293 63.200 -0.126 0.000 1.112 25 S HN 2.832 nan 8.310 nan 0.000 0.466 26 G N 0.852 109.578 108.800 -0.122 0.000 2.175 26 G HA2 -0.060 3.900 3.960 0.000 0.000 0.244 26 G HA3 -0.060 3.900 3.960 0.000 0.000 0.244 26 G C -0.171 174.794 174.900 0.110 0.000 0.982 26 G CA 0.534 45.631 45.100 -0.005 0.000 0.641 26 G HN 2.077 nan 8.290 nan 0.000 0.527 27 F N -2.125 117.773 119.950 -0.086 0.000 2.713 27 F HA 0.829 5.356 4.527 0.000 0.000 0.311 27 F C -1.222 174.549 175.800 -0.049 0.000 1.141 27 F CA -2.088 55.874 58.000 -0.063 0.000 0.939 27 F CB 0.667 39.628 39.000 -0.064 0.000 1.325 27 F HN 0.041 nan 8.300 nan 0.000 0.453 28 L N 2.450 123.708 121.223 0.058 0.000 2.322 28 L HA 0.478 4.818 4.340 0.000 0.000 0.279 28 L C 0.711 177.609 176.870 0.046 0.000 1.036 28 L CA -0.378 54.437 54.840 -0.041 0.000 0.807 28 L CB 1.623 43.690 42.059 0.014 0.000 1.226 28 L HN 0.891 nan 8.230 nan 0.000 0.433 29 L N 3.141 124.341 121.223 -0.039 0.000 2.376 29 L HA -0.086 4.254 4.340 0.000 0.000 0.219 29 L C 1.926 178.834 176.870 0.064 0.000 1.133 29 L CA 0.738 55.596 54.840 0.030 0.000 0.816 29 L CB -0.151 41.882 42.059 -0.042 0.000 0.933 29 L HN 0.703 nan 8.230 nan 0.000 0.449 30 I N -4.621 115.976 120.570 0.045 0.000 3.001 30 I HA -0.083 4.087 4.170 0.000 0.000 0.268 30 I C 1.679 177.838 176.117 0.070 0.000 1.267 30 I CA 0.958 62.289 61.300 0.052 0.000 1.472 30 I CB -0.114 37.906 38.000 0.033 0.000 1.089 30 I HN 0.020 nan 8.210 nan 0.000 0.468 31 S N -0.072 115.680 115.700 0.087 0.000 2.549 31 S HA 0.273 4.743 4.470 0.000 0.000 0.225 31 S C 0.322 174.971 174.600 0.081 0.000 1.039 31 S CA -0.405 57.839 58.200 0.075 0.000 0.942 31 S CB 0.137 63.374 63.200 0.062 0.000 0.881 31 S HN 0.440 nan 8.310 nan 0.000 0.503 32 N N 1.042 119.831 118.700 0.149 0.000 2.225 32 N HA 0.459 5.199 4.740 0.000 0.000 0.298 32 N C -0.412 175.204 175.510 0.178 0.000 1.076 32 N CA -0.288 52.847 53.050 0.143 0.000 0.792 32 N CB 2.029 40.621 38.487 0.174 0.000 1.498 32 N HN 0.227 nan 8.380 nan 0.000 0.474 33 G N -0.065 108.840 108.800 0.174 0.000 2.528 33 G HA2 0.549 4.509 3.960 0.000 0.000 0.289 33 G HA3 0.549 4.509 3.960 0.000 0.000 0.289 33 G C -0.639 174.224 174.900 -0.062 0.000 1.192 33 G CA -0.269 44.880 45.100 0.082 0.000 0.921 33 G HN 0.293 nan 8.290 nan 0.000 0.512 34 V N 0.691 120.463 119.914 -0.237 0.000 2.686 34 V HA 0.372 4.492 4.120 0.000 0.000 0.306 34 V C -0.951 174.852 176.094 -0.485 0.000 1.065 34 V CA -0.799 61.332 62.300 -0.283 0.000 0.894 34 V CB 1.847 33.546 31.823 -0.206 0.000 1.004 34 V HN 0.866 nan 8.190 nan 0.000 0.424 35 H N 1.889 120.769 119.070 -0.318 0.000 2.567 35 H HA 0.572 5.129 4.556 0.001 0.000 0.345 35 H C -1.305 173.771 175.328 -0.420 0.000 1.169 35 H CA -0.298 55.587 56.048 -0.271 0.000 1.227 35 H CB 1.326 31.043 29.762 -0.074 0.000 1.607 35 H HN 0.626 nan 8.280 nan 0.000 0.534 36 W N 1.580 122.821 121.300 -0.099 0.000 2.532 36 W HA 0.587 5.247 4.660 0.000 0.000 0.321 36 W C -1.169 175.308 176.519 -0.069 0.000 1.037 36 W CA -0.514 56.796 57.345 -0.058 0.000 1.220 36 W CB 1.564 30.981 29.460 -0.072 0.000 1.361 36 W HN 0.231 nan 8.180 nan 0.000 0.468 37 V N 3.900 124.030 119.914 0.361 0.000 2.925 37 V HA 0.653 4.773 4.120 0.000 0.000 0.311 37 V C -0.492 175.827 176.094 0.375 0.000 1.104 37 V CA -1.350 61.156 62.300 0.343 0.000 0.954 37 V CB 2.220 34.276 31.823 0.389 0.000 1.022 37 V HN 0.593 nan 8.190 nan 0.000 0.427 38 R N 2.159 122.784 120.500 0.208 0.000 2.837 38 R HA 0.804 5.144 4.340 0.000 0.000 0.271 38 R C -1.093 175.256 176.300 0.081 0.000 0.993 38 R CA -0.934 55.130 56.100 -0.061 0.000 0.931 38 R CB 2.178 32.129 30.300 -0.582 0.000 1.206 38 R HN 0.606 nan 8.270 nan 0.000 0.474 39 Q N 1.635 121.464 119.800 0.047 0.000 2.533 39 Q HA 0.382 4.722 4.340 0.000 0.000 0.251 39 Q C -2.558 173.455 176.000 0.021 0.000 0.966 39 Q CA -2.228 53.638 55.803 0.105 0.000 0.714 39 Q CB 2.233 31.128 28.738 0.262 0.000 1.284 39 Q HN 0.454 nan 8.270 nan 0.000 0.478 40 P HA 0.160 nan 4.420 nan 0.000 0.271 40 P C -2.596 174.729 177.300 0.042 0.000 1.218 40 P CA -1.292 61.818 63.100 0.017 0.000 0.780 40 P CB 0.111 31.826 31.700 0.025 0.000 0.901 41 P HA 0.029 nan 4.420 nan 0.000 0.260 41 P C 0.862 178.193 177.300 0.051 0.000 1.185 41 P CA 1.335 64.470 63.100 0.059 0.000 0.763 41 P CB -0.266 31.476 31.700 0.069 0.000 0.776 42 G N 1.581 110.410 108.800 0.049 0.000 2.249 42 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 42 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 42 G C 0.013 174.934 174.900 0.036 0.000 1.036 42 G CA 0.248 45.372 45.100 0.040 0.000 0.824 42 G HN 0.502 nan 8.290 nan 0.000 0.504 43 K N -0.989 119.434 120.400 0.039 0.000 2.378 43 K HA 0.763 5.083 4.320 0.000 0.000 0.244 43 K C 1.052 177.675 176.600 0.038 0.000 1.039 43 K CA 0.082 56.391 56.287 0.037 0.000 0.863 43 K CB 1.272 33.796 32.500 0.040 0.000 1.326 43 K HN 0.377 nan 8.250 nan 0.000 0.460 44 G N 0.099 108.921 108.800 0.037 0.000 2.510 44 G HA2 0.413 4.373 3.960 0.000 0.000 0.280 44 G HA3 0.413 4.373 3.960 0.000 0.000 0.280 44 G C -0.672 174.261 174.900 0.055 0.000 1.386 44 G CA -0.720 44.399 45.100 0.033 0.000 1.047 44 G HN 0.351 nan 8.290 nan 0.000 0.527 45 L N -0.284 120.975 121.223 0.060 0.000 2.395 45 L HA 0.448 4.788 4.340 0.000 0.000 0.269 45 L C 0.253 177.205 176.870 0.138 0.000 1.133 45 L CA -0.194 54.711 54.840 0.109 0.000 0.812 45 L CB 1.335 43.456 42.059 0.104 0.000 1.125 45 L HN 0.571 nan 8.230 nan 0.000 0.452 46 E N 1.555 121.860 120.200 0.175 0.000 2.260 46 E HA 0.148 4.498 4.350 0.000 0.000 0.266 46 E C -1.681 175.088 176.600 0.281 0.000 0.887 46 E CA -0.760 55.759 56.400 0.199 0.000 0.777 46 E CB 1.357 31.140 29.700 0.138 0.000 1.205 46 E HN 0.454 nan 8.360 nan 0.000 0.414 47 W N 6.243 127.617 121.300 0.124 0.000 2.238 47 W HA 0.226 4.885 4.660 -0.000 0.000 0.321 47 W C -0.262 176.355 176.519 0.163 0.000 1.293 47 W CA -0.071 57.360 57.345 0.143 0.000 1.204 47 W CB 0.644 30.169 29.460 0.107 0.000 1.167 47 W HN 0.673 nan 8.180 nan 0.000 0.553 48 L N 4.504 125.523 121.223 -0.339 0.000 2.433 48 L HA 0.565 4.906 4.340 0.000 0.000 0.200 48 L C 1.187 177.615 176.870 -0.735 0.000 1.059 48 L CA 0.480 55.142 54.840 -0.298 0.000 0.835 48 L CB -0.564 41.468 42.059 -0.045 0.000 1.076 48 L HN 0.602 nan 8.230 nan 0.000 0.481 49 G N -0.687 107.344 108.800 -1.283 0.000 2.349 49 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 49 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 49 G C -2.306 172.137 174.900 -0.762 0.000 1.380 49 G CA -0.182 44.194 45.100 -1.207 0.000 0.811 49 G HN -0.203 nan 8.290 nan 0.000 0.519 50 V N -0.245 119.332 119.914 -0.562 0.000 2.971 50 V HA 0.845 4.965 4.120 0.000 0.000 0.309 50 V C -1.397 174.274 176.094 -0.706 0.000 1.130 50 V CA -0.920 60.983 62.300 -0.662 0.000 0.964 50 V CB 1.894 33.169 31.823 -0.913 0.000 1.029 50 V HN 1.095 nan 8.190 nan 0.000 0.427 51 I N 5.371 125.579 120.570 -0.603 0.000 2.439 51 I HA 0.545 4.715 4.170 0.000 0.000 0.285 51 I C -0.808 175.115 176.117 -0.324 0.000 1.021 51 I CA -0.377 60.694 61.300 -0.382 0.000 1.091 51 I CB 1.022 38.946 38.000 -0.126 0.000 1.242 51 I HN 0.784 nan 8.210 nan 0.000 0.439 52 W N 5.177 126.455 121.300 -0.036 0.000 2.086 52 W HA 0.496 5.156 4.660 0.000 0.000 0.355 52 W C 1.560 178.099 176.519 0.032 0.000 1.313 52 W CA -0.239 57.112 57.345 0.010 0.000 1.358 52 W CB 0.493 29.976 29.460 0.038 0.000 1.166 52 W HN 0.577 nan 8.180 nan 0.000 0.630 53 A N 1.163 124.183 122.820 0.333 0.000 1.917 53 A HA -0.152 4.168 4.320 0.000 0.000 0.219 53 A C 2.054 179.732 177.584 0.158 0.000 1.182 53 A CA 2.197 54.353 52.037 0.198 0.000 0.633 53 A CB -1.475 17.630 19.000 0.173 0.000 0.819 53 A HN 0.909 nan 8.150 nan 0.000 0.448 54 G N -2.534 106.371 108.800 0.175 0.000 2.744 54 G HA2 0.329 4.289 3.960 0.000 0.000 0.211 54 G HA3 0.329 4.289 3.960 0.000 0.000 0.211 54 G C 1.233 176.211 174.900 0.130 0.000 1.143 54 G CA 0.844 46.020 45.100 0.126 0.000 0.788 54 G HN 1.738 nan 8.290 nan 0.000 0.534 55 G N -0.541 108.356 108.800 0.161 0.000 2.213 55 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 55 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 55 G C 0.241 175.229 174.900 0.147 0.000 0.991 55 G CA -0.006 45.172 45.100 0.130 0.000 0.629 55 G HN 0.603 nan 8.290 nan 0.000 0.517 56 N N 1.474 120.315 118.700 0.235 0.000 2.492 56 N HA 0.494 5.234 4.740 0.000 0.000 0.260 56 N C 0.392 176.022 175.510 0.200 0.000 1.215 56 N CA 1.052 54.262 53.050 0.267 0.000 0.923 56 N CB 0.798 39.488 38.487 0.338 0.000 1.092 56 N HN 0.494 nan 8.380 nan 0.000 0.448 57 T N -1.101 113.464 114.554 0.018 0.000 2.916 57 T HA 0.537 4.887 4.350 0.000 0.000 0.292 57 T C -0.826 173.670 174.700 -0.340 0.000 1.055 57 T CA -1.060 60.860 62.100 -0.299 0.000 1.009 57 T CB 1.475 70.135 68.868 -0.347 0.000 1.118 57 T HN 0.267 nan 8.240 nan 0.000 0.497 58 N N 0.372 118.758 118.700 -0.523 0.000 2.235 58 N HA 0.518 5.258 4.740 0.000 0.000 0.293 58 N C -1.849 173.393 175.510 -0.447 0.000 1.083 58 N CA -0.501 52.414 53.050 -0.225 0.000 0.801 58 N CB 1.942 40.529 38.487 0.166 0.000 1.559 58 N HN 0.656 nan 8.380 nan 0.000 0.472 59 Y N -0.281 120.099 120.300 0.133 0.000 2.524 59 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 59 Y C 0.691 176.723 175.900 0.220 0.000 1.012 59 Y CA -1.095 57.024 58.100 0.033 0.000 1.068 59 Y CB 1.018 39.475 38.460 -0.004 0.000 1.249 59 Y HN 0.416 nan 8.280 nan 0.000 0.468 60 N N 0.733 119.634 118.700 0.336 0.000 2.468 60 N HA -0.045 4.695 4.740 0.000 0.000 0.265 60 N C 0.761 176.431 175.510 0.267 0.000 1.199 60 N CA 0.723 54.018 53.050 0.409 0.000 0.928 60 N CB 1.097 39.789 38.487 0.341 0.000 1.059 60 N HN 0.751 nan 8.380 nan 0.000 0.467 61 S N 3.538 119.378 115.700 0.234 0.000 2.383 61 S HA -0.199 4.272 4.470 0.000 0.000 0.229 61 S C 1.932 176.601 174.600 0.116 0.000 1.030 61 S CA 1.012 59.310 58.200 0.163 0.000 1.002 61 S CB -0.583 62.700 63.200 0.138 0.000 0.829 61 S HN 0.692 nan 8.310 nan 0.000 0.467 62 A N 1.769 124.659 122.820 0.116 0.000 1.908 62 A HA 0.065 4.385 4.320 0.000 0.000 0.218 62 A C 2.243 179.865 177.584 0.064 0.000 1.181 62 A CA 1.509 53.597 52.037 0.085 0.000 0.627 62 A CB -0.678 18.378 19.000 0.093 0.000 0.818 62 A HN 0.524 nan 8.150 nan 0.000 0.445 63 L N -2.317 118.947 121.223 0.068 0.000 2.298 63 L HA 0.013 4.354 4.340 0.000 0.000 0.209 63 L C 2.365 179.218 176.870 -0.028 0.000 1.084 63 L CA 0.830 55.683 54.840 0.021 0.000 0.816 63 L CB -0.413 41.664 42.059 0.030 0.000 0.967 63 L HN 0.499 nan 8.230 nan 0.000 0.460 64 M N 0.799 120.400 119.600 0.003 0.000 2.495 64 M HA -0.474 4.006 4.480 0.000 0.000 0.259 64 M C 2.271 178.477 176.300 -0.158 0.000 0.881 64 M CA 2.874 58.152 55.300 -0.036 0.000 0.965 64 M CB -0.727 31.914 32.600 0.067 0.000 1.499 64 M HN 0.391 nan 8.290 nan 0.000 0.431 65 S N -0.747 114.898 115.700 -0.092 0.000 2.368 65 S HA -0.130 4.341 4.470 0.000 0.000 0.224 65 S C 1.801 176.321 174.600 -0.132 0.000 1.029 65 S CA 1.516 59.657 58.200 -0.098 0.000 0.988 65 S CB -0.658 62.513 63.200 -0.048 0.000 0.838 65 S HN 0.757 nan 8.310 nan 0.000 0.462 66 R N 1.226 121.653 120.500 -0.122 0.000 2.240 66 R HA 0.232 4.573 4.340 0.000 0.000 0.203 66 R C 0.508 176.700 176.300 -0.179 0.000 1.011 66 R CA 0.464 56.490 56.100 -0.122 0.000 1.007 66 R CB -0.212 30.040 30.300 -0.080 0.000 0.911 66 R HN 0.532 nan 8.270 nan 0.000 0.468 67 V N -2.260 117.494 119.914 -0.266 0.000 2.630 67 V HA 0.679 4.799 4.120 0.000 0.000 0.305 67 V C -0.328 175.444 176.094 -0.536 0.000 1.046 67 V CA -0.893 61.203 62.300 -0.339 0.000 0.934 67 V CB 1.986 33.635 31.823 -0.292 0.000 1.003 67 V HN -0.021 nan 8.190 nan 0.000 0.451 68 S N 3.560 119.056 115.700 -0.339 0.000 2.614 68 S HA 0.752 5.223 4.470 0.000 0.000 0.275 68 S C -1.166 173.447 174.600 0.021 0.000 1.161 68 S CA -0.597 57.489 58.200 -0.191 0.000 0.969 68 S CB 0.989 64.106 63.200 -0.139 0.000 1.059 68 S HN 0.783 nan 8.310 nan 0.000 0.482 69 I N 3.784 124.504 120.570 0.249 0.000 2.530 69 I HA 0.680 4.850 4.170 0.000 0.000 0.297 69 I C 0.042 176.276 176.117 0.195 0.000 1.011 69 I CA -0.349 61.067 61.300 0.194 0.000 1.107 69 I CB 2.370 40.500 38.000 0.217 0.000 1.285 69 I HN 0.812 nan 8.210 nan 0.000 0.436 70 S N 4.181 120.019 115.700 0.230 0.000 2.656 70 S HA 0.817 5.288 4.470 0.000 0.000 0.273 70 S C -1.133 173.615 174.600 0.247 0.000 1.168 70 S CA -0.973 57.374 58.200 0.245 0.000 0.817 70 S CB 2.456 65.807 63.200 0.252 0.000 1.146 70 S HN 0.707 nan 8.310 nan 0.000 0.475 71 K N -0.431 120.089 120.400 0.200 0.000 2.499 71 K HA 0.704 5.024 4.320 0.000 0.000 0.277 71 K C -2.135 174.552 176.600 0.144 0.000 1.025 71 K CA -0.845 55.463 56.287 0.035 0.000 0.900 71 K CB 1.693 34.181 32.500 -0.021 0.000 1.494 71 K HN 0.481 nan 8.250 nan 0.000 0.442 72 D N 0.484 120.904 120.400 0.035 0.000 2.358 72 D HA 0.224 4.865 4.640 0.000 0.000 0.253 72 D C -0.371 175.929 176.300 -0.000 0.000 1.288 72 D CA -0.363 53.688 54.000 0.086 0.000 0.950 72 D CB 1.069 41.980 40.800 0.185 0.000 1.197 72 D HN 0.581 nan 8.370 nan 0.000 0.550 73 N N 0.965 119.670 118.700 0.009 0.000 2.036 73 N HA -0.190 4.551 4.740 0.000 0.000 0.195 73 N C 1.837 177.331 175.510 -0.027 0.000 1.037 73 N CA 1.698 54.740 53.050 -0.013 0.000 0.855 73 N CB -0.164 38.327 38.487 0.006 0.000 1.033 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 S N 0.593 116.289 115.700 -0.007 0.000 2.382 74 S HA -0.045 4.425 4.470 0.000 0.000 0.228 74 S C 1.681 176.269 174.600 -0.020 0.000 1.027 74 S CA 0.981 59.175 58.200 -0.010 0.000 0.991 74 S CB -0.215 62.988 63.200 0.005 0.000 0.823 74 S HN 0.273 nan 8.310 nan 0.000 0.469 75 K N 0.751 121.145 120.400 -0.010 0.000 2.426 75 K HA 0.263 4.584 4.320 0.000 0.000 0.193 75 K C 0.185 176.745 176.600 -0.067 0.000 1.028 75 K CA 0.411 56.689 56.287 -0.015 0.000 1.047 75 K CB 0.020 32.545 32.500 0.041 0.000 0.821 75 K HN 0.258 nan 8.250 nan 0.000 0.513 76 S N 1.074 116.709 115.700 -0.108 0.000 3.635 76 S HA -0.173 4.297 4.470 0.000 0.000 0.328 76 S C -0.650 173.825 174.600 -0.208 0.000 1.135 76 S CA 0.760 58.851 58.200 -0.181 0.000 0.942 76 S CB -1.022 62.061 63.200 -0.195 0.000 0.930 76 S HN 0.444 nan 8.310 nan 0.000 0.512 77 Q N -0.143 119.518 119.800 -0.232 0.000 2.356 77 Q HA 0.665 5.005 4.340 0.000 0.000 0.270 77 Q C -0.622 174.991 176.000 -0.646 0.000 1.058 77 Q CA -0.788 54.775 55.803 -0.401 0.000 0.802 77 Q CB 2.318 30.836 28.738 -0.367 0.000 1.303 77 Q HN 0.218 nan 8.270 nan 0.000 0.444 78 V N 2.463 122.019 119.914 -0.596 0.000 2.555 78 V HA 0.607 4.727 4.120 0.000 0.000 0.302 78 V C -0.933 174.935 176.094 -0.377 0.000 1.038 78 V CA -0.734 61.322 62.300 -0.406 0.000 0.887 78 V CB 0.955 32.715 31.823 -0.104 0.000 0.991 78 V HN 0.561 nan 8.190 nan 0.000 0.434 79 F N 3.890 123.996 119.950 0.259 0.000 2.563 79 F HA 0.791 5.318 4.527 0.000 0.000 0.316 79 F C -0.495 175.274 175.800 -0.052 0.000 1.076 79 F CA -0.999 57.078 58.000 0.129 0.000 0.921 79 F CB 1.870 40.883 39.000 0.020 0.000 1.209 79 F HN 0.336 nan 8.300 nan 0.000 0.462 80 L N 3.268 124.353 121.223 -0.229 0.000 2.356 80 L HA 0.622 4.962 4.340 0.000 0.000 0.277 80 L C -1.165 175.486 176.870 -0.364 0.000 0.996 80 L CA -0.483 54.001 54.840 -0.594 0.000 0.822 80 L CB 1.224 42.372 42.059 -1.518 0.000 1.256 80 L HN 0.410 nan 8.230 nan 0.000 0.413 81 K N 5.937 126.183 120.400 -0.256 0.000 2.274 81 K HA 0.538 4.858 4.320 0.000 0.000 0.262 81 K C -1.503 174.963 176.600 -0.223 0.000 0.961 81 K CA -0.324 55.838 56.287 -0.209 0.000 0.833 81 K CB 1.718 34.130 32.500 -0.147 0.000 1.102 81 K HN 0.786 nan 8.250 nan 0.000 0.436 82 M N 3.814 123.284 119.600 -0.215 0.000 2.263 82 M HA 0.337 4.817 4.480 0.000 0.000 0.295 82 M C -1.119 175.100 176.300 -0.135 0.000 1.028 82 M CA -0.644 54.548 55.300 -0.180 0.000 0.921 82 M CB 1.585 34.069 32.600 -0.193 0.000 1.601 82 M HN 0.372 nan 8.290 nan 0.000 0.440 83 K N 1.216 121.551 120.400 -0.108 0.000 2.280 83 K HA 0.684 5.004 4.320 0.000 0.000 0.234 83 K C 0.042 176.608 176.600 -0.058 0.000 1.028 83 K CA -0.882 55.356 56.287 -0.082 0.000 0.882 83 K CB 1.031 33.485 32.500 -0.077 0.000 1.194 83 K HN 0.635 nan 8.250 nan 0.000 0.458 84 S N -0.071 115.602 115.700 -0.045 0.000 3.783 84 S HA -0.125 4.346 4.470 0.000 0.000 0.360 84 S C -0.207 174.383 174.600 -0.018 0.000 1.006 84 S CA 0.011 58.194 58.200 -0.028 0.000 1.115 84 S CB -1.822 61.363 63.200 -0.025 0.000 0.893 84 S HN 0.419 nan 8.310 nan 0.000 0.475 85 L N 0.961 122.172 121.223 -0.019 0.000 2.461 85 L HA 0.246 4.586 4.340 0.000 0.000 0.272 85 L C 1.014 177.890 176.870 0.009 0.000 1.197 85 L CA 0.450 55.288 54.840 -0.003 0.000 0.836 85 L CB 0.238 42.292 42.059 -0.009 0.000 1.105 85 L HN 0.409 nan 8.230 nan 0.000 0.477 86 Q N -0.348 119.465 119.800 0.022 0.000 2.458 86 Q HA 0.240 4.580 4.340 0.000 0.000 0.282 86 Q C 0.709 176.734 176.000 0.042 0.000 1.106 86 Q CA -0.371 55.448 55.803 0.027 0.000 0.814 86 Q CB 2.065 30.818 28.738 0.025 0.000 1.425 86 Q HN 0.761 nan 8.270 nan 0.000 0.437 87 T N -2.933 111.648 114.554 0.044 0.000 3.007 87 T HA -0.128 4.222 4.350 0.000 0.000 0.270 87 T C 0.892 175.632 174.700 0.067 0.000 1.107 87 T CA 1.415 63.551 62.100 0.058 0.000 1.118 87 T CB -0.231 68.668 68.868 0.052 0.000 0.889 87 T HN 0.673 nan 8.240 nan 0.000 0.506 88 D N 0.928 121.363 120.400 0.059 0.000 2.352 88 D HA -0.031 4.609 4.640 0.000 0.000 0.232 88 D C 0.863 177.209 176.300 0.077 0.000 1.055 88 D CA 0.076 54.113 54.000 0.061 0.000 0.891 88 D CB -0.416 40.413 40.800 0.048 0.000 0.897 88 D HN 0.332 nan 8.370 nan 0.000 0.529 89 D N 0.025 120.482 120.400 0.096 0.000 2.349 89 D HA 0.001 4.641 4.640 0.000 0.000 0.214 89 D C -0.028 176.394 176.300 0.204 0.000 1.063 89 D CA 0.203 54.292 54.000 0.148 0.000 0.847 89 D CB 0.216 41.094 40.800 0.129 0.000 0.933 89 D HN 0.087 nan 8.370 nan 0.000 0.513 90 T N 1.556 116.198 114.554 0.146 0.000 2.853 90 T HA 0.431 4.782 4.350 0.000 0.000 0.298 90 T C 0.236 175.015 174.700 0.132 0.000 0.978 90 T CA 0.074 62.266 62.100 0.153 0.000 1.152 90 T CB 0.957 69.898 68.868 0.122 0.000 0.914 90 T HN 0.160 nan 8.240 nan 0.000 0.539 91 A N 4.033 126.949 122.820 0.161 0.000 2.490 91 A HA 0.607 4.928 4.320 0.000 0.000 0.292 91 A C -1.266 176.310 177.584 -0.014 0.000 1.047 91 A CA -0.924 51.102 52.037 -0.018 0.000 0.632 91 A CB 0.949 19.773 19.000 -0.294 0.000 1.323 91 A HN 0.568 nan 8.150 nan 0.000 0.448 92 M N 1.100 120.621 119.600 -0.132 0.000 2.144 92 M HA 0.381 4.861 4.480 0.000 0.000 0.356 92 M C -1.556 174.488 176.300 -0.425 0.000 1.217 92 M CA 0.261 55.434 55.300 -0.211 0.000 1.087 92 M CB 0.006 32.464 32.600 -0.237 0.000 1.609 92 M HN 0.606 nan 8.290 nan 0.000 0.467 93 Y N 3.092 123.231 120.300 -0.270 0.000 2.335 93 Y HA 0.457 5.007 4.550 0.001 0.000 0.338 93 Y C -0.830 175.004 175.900 -0.109 0.000 0.977 93 Y CA -0.344 57.730 58.100 -0.044 0.000 1.114 93 Y CB 1.213 39.716 38.460 0.072 0.000 1.182 93 Y HN 0.470 nan 8.280 nan 0.000 0.463 94 Y N 1.516 122.058 120.300 0.403 0.000 2.524 94 Y HA 0.616 5.166 4.550 0.000 0.000 0.344 94 Y C -0.092 175.833 175.900 0.040 0.000 1.012 94 Y CA -1.505 56.753 58.100 0.264 0.000 1.068 94 Y CB 1.434 40.082 38.460 0.313 0.000 1.249 94 Y HN 0.660 nan 8.280 nan 0.000 0.468 95 c N 0.498 119.046 118.600 -0.088 0.000 2.456 95 c HA 1.029 5.599 4.570 0.000 0.000 0.325 95 c C -0.228 173.656 174.090 -0.343 0.000 1.217 95 c CA -0.817 55.168 56.329 -0.574 0.000 1.687 95 c CB 0.342 42.249 42.510 -1.004 0.000 2.270 95 c HN 1.050 nan 8.230 nan 0.000 0.499 96 A N 2.739 125.287 122.820 -0.453 0.000 2.515 96 A HA 0.828 5.148 4.320 0.000 0.000 0.298 96 A C -0.615 176.805 177.584 -0.274 0.000 1.059 96 A CA -0.667 51.031 52.037 -0.565 0.000 0.698 96 A CB 1.123 19.347 19.000 -1.293 0.000 1.289 96 A HN 1.058 nan 8.150 nan 0.000 0.404 97 R N 0.806 121.189 120.500 -0.195 0.000 2.441 97 R HA 0.335 4.675 4.340 0.000 0.000 0.284 97 R C -0.989 175.344 176.300 0.056 0.000 1.070 97 R CA -0.189 55.839 56.100 -0.120 0.000 1.047 97 R CB 0.574 30.690 30.300 -0.307 0.000 1.016 97 R HN 0.774 nan 8.270 nan 0.000 0.477 98 D N 2.591 123.073 120.400 0.137 0.000 2.225 98 D HA 0.237 4.878 4.640 0.000 0.000 0.248 98 D C -1.592 174.889 176.300 0.302 0.000 1.096 98 D CA -0.047 54.159 54.000 0.343 0.000 0.863 98 D CB 0.540 41.536 40.800 0.326 0.000 1.156 98 D HN 0.296 nan 8.370 nan 0.000 0.450 99 F N 3.905 123.960 119.950 0.176 0.000 2.591 99 F HA 0.384 4.911 4.527 0.001 0.000 0.309 99 F C -0.852 174.930 175.800 -0.031 0.000 1.098 99 F CA -0.676 57.279 58.000 -0.075 0.000 0.937 99 F CB 1.349 40.268 39.000 -0.136 0.000 1.250 99 F HN 0.456 nan 8.300 nan 0.000 0.447 100 Y N 0.442 120.243 120.300 -0.831 0.000 2.795 100 Y HA 0.389 4.939 4.550 0.000 0.000 0.274 100 Y C -0.164 175.153 175.900 -0.972 0.000 1.035 100 Y CA -0.794 56.834 58.100 -0.786 0.000 1.252 100 Y CB -0.700 37.237 38.460 -0.872 0.000 1.399 100 Y HN 0.366 nan 8.280 nan 0.000 0.579 101 D N 1.911 121.397 120.400 -1.525 0.000 2.671 101 D HA 0.147 4.787 4.640 0.000 0.000 0.228 101 D C -0.772 175.216 176.300 -0.520 0.000 1.102 101 D CA 0.456 53.965 54.000 -0.819 0.000 1.044 101 D CB -0.548 39.778 40.800 -0.791 0.000 1.113 101 D HN 0.289 nan 8.370 nan 0.000 0.480 102 Y N -0.406 119.781 120.300 -0.189 0.000 2.618 102 Y HA 0.251 4.802 4.550 0.000 0.000 0.326 102 Y C 1.763 177.658 175.900 -0.008 0.000 1.168 102 Y CA -1.056 56.983 58.100 -0.103 0.000 1.269 102 Y CB 0.650 38.886 38.460 -0.372 0.000 1.388 102 Y HN -0.030 nan 8.280 nan 0.000 0.528 103 D N -0.079 120.475 120.400 0.257 0.000 2.144 103 D HA -0.065 4.575 4.640 0.000 0.000 0.199 103 D C 0.058 176.458 176.300 0.167 0.000 0.984 103 D CA 1.546 55.649 54.000 0.172 0.000 0.834 103 D CB 0.089 40.981 40.800 0.154 0.000 0.955 103 D HN 0.235 nan 8.370 nan 0.000 0.465 104 V N -1.886 118.164 119.914 0.226 0.000 2.680 104 V HA 0.432 4.552 4.120 0.000 0.000 0.309 104 V C -0.343 175.920 176.094 0.281 0.000 1.052 104 V CA -1.314 61.124 62.300 0.231 0.000 0.908 104 V CB 1.701 33.645 31.823 0.201 0.000 1.001 104 V HN -0.101 nan 8.190 nan 0.000 0.431 105 F N 6.744 126.764 119.950 0.117 0.000 2.578 105 F HA 0.614 5.142 4.527 0.001 0.000 0.376 105 F C -0.333 175.560 175.800 0.156 0.000 1.085 105 F CA 0.386 58.412 58.000 0.044 0.000 1.260 105 F CB 0.158 39.114 39.000 -0.073 0.000 1.095 105 F HN 0.812 nan 8.300 nan 0.000 0.573 106 Y N 3.630 123.429 120.300 -0.835 0.000 2.573 106 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 106 Y C -2.339 173.229 175.900 -0.553 0.000 1.170 106 Y CA -2.082 55.704 58.100 -0.523 0.000 1.078 106 Y CB -0.023 38.331 38.460 -0.177 0.000 1.341 106 Y HN 0.434 nan 8.280 nan 0.000 0.459 107 Y N 1.869 122.149 120.300 -0.032 0.000 2.334 107 Y HA 0.828 5.378 4.550 0.000 0.000 0.328 107 Y C 0.284 176.348 175.900 0.273 0.000 1.130 107 Y CA -0.125 58.055 58.100 0.133 0.000 1.163 107 Y CB 1.935 40.541 38.460 0.243 0.000 1.207 107 Y HN 0.972 nan 8.280 nan 0.000 0.471 108 A N 3.251 126.370 122.820 0.499 0.000 2.572 108 A HA 0.719 5.039 4.320 0.000 0.000 0.295 108 A C -1.251 176.511 177.584 0.297 0.000 1.072 108 A CA -0.939 51.325 52.037 0.378 0.000 0.691 108 A CB 1.267 20.523 19.000 0.426 0.000 1.291 108 A HN 0.757 nan 8.150 nan 0.000 0.404 109 M N 2.732 122.431 119.600 0.166 0.000 2.152 109 M HA 0.190 4.670 4.480 0.000 0.000 0.354 109 M C 0.358 176.724 176.300 0.111 0.000 1.173 109 M CA -0.429 54.881 55.300 0.017 0.000 1.110 109 M CB 0.862 33.358 32.600 -0.174 0.000 1.366 109 M HN 0.904 nan 8.290 nan 0.000 0.415 110 D N 2.235 122.683 120.400 0.079 0.000 2.240 110 D HA -0.094 4.546 4.640 0.000 0.000 0.206 110 D C -0.336 175.859 176.300 -0.176 0.000 0.963 110 D CA 1.191 55.179 54.000 -0.020 0.000 0.863 110 D CB 0.175 40.926 40.800 -0.081 0.000 0.973 110 D HN 0.336 nan 8.370 nan 0.000 0.501 111 Y N -0.881 119.423 120.300 0.007 0.000 2.361 111 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 111 Y C -0.796 175.094 175.900 -0.017 0.000 0.965 111 Y CA -1.180 56.953 58.100 0.055 0.000 1.091 111 Y CB 1.358 39.785 38.460 -0.056 0.000 1.182 111 Y HN -0.203 nan 8.280 nan 0.000 0.450 112 W N 1.716 123.086 121.300 0.117 0.000 2.570 112 W HA 0.676 5.337 4.660 0.002 0.000 0.337 112 W C 0.559 177.146 176.519 0.113 0.000 1.067 112 W CA -0.821 56.569 57.345 0.075 0.000 1.229 112 W CB 1.370 30.826 29.460 -0.008 0.000 1.355 112 W HN 0.678 nan 8.180 nan 0.000 0.555 113 G N 0.544 109.520 108.800 0.293 0.000 2.621 113 G HA2 0.247 4.207 3.960 0.000 0.000 0.271 113 G HA3 0.247 4.207 3.960 0.000 0.000 0.271 113 G C 0.326 175.443 174.900 0.362 0.000 1.236 113 G CA -0.502 44.746 45.100 0.248 0.000 0.958 113 G HN 0.635 nan 8.290 nan 0.000 0.512 114 Q N -0.916 119.054 119.800 0.282 0.000 2.398 114 Q HA 0.377 4.718 4.340 0.000 0.000 0.204 114 Q C 1.063 177.249 176.000 0.311 0.000 0.932 114 Q CA 0.279 56.249 55.803 0.277 0.000 0.916 114 Q CB 0.206 29.042 28.738 0.164 0.000 1.024 114 Q HN 1.244 nan 8.270 nan 0.000 0.504 115 G N 0.302 109.237 108.800 0.225 0.000 2.699 115 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 115 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 115 G C -0.926 173.941 174.900 -0.055 0.000 1.301 115 G CA -0.269 44.748 45.100 -0.138 0.000 0.816 115 G HN 0.152 nan 8.290 nan 0.000 0.595 116 T N -0.562 113.945 114.554 -0.079 0.000 2.971 116 T HA 0.643 4.993 4.350 0.000 0.000 0.304 116 T C -0.011 174.707 174.700 0.030 0.000 1.038 116 T CA 0.629 62.737 62.100 0.013 0.000 1.007 116 T CB 1.433 70.341 68.868 0.065 0.000 1.055 116 T HN 1.653 nan 8.240 nan 0.000 0.451 117 S N 3.445 119.159 115.700 0.024 0.000 2.489 117 S HA 0.642 5.112 4.470 0.000 0.000 0.277 117 S C -0.488 174.151 174.600 0.065 0.000 1.230 117 S CA -0.458 57.770 58.200 0.047 0.000 1.053 117 S CB 0.214 63.424 63.200 0.016 0.000 0.955 117 S HN 0.568 nan 8.310 nan 0.000 0.488 118 V N 5.269 125.260 119.914 0.129 0.000 2.448 118 V HA 0.445 4.565 4.120 0.000 0.000 0.295 118 V C 0.020 176.178 176.094 0.107 0.000 1.025 118 V CA -0.654 61.701 62.300 0.091 0.000 0.859 118 V CB 2.030 33.884 31.823 0.052 0.000 0.988 118 V HN 0.918 nan 8.190 nan 0.000 0.431 119 T N 4.481 119.075 114.554 0.067 0.000 2.758 119 T HA 0.468 4.819 4.350 0.000 0.000 0.285 119 T C -0.296 174.471 174.700 0.113 0.000 0.981 119 T CA -0.289 61.872 62.100 0.103 0.000 0.965 119 T CB 1.357 70.275 68.868 0.084 0.000 0.927 119 T HN 0.340 nan 8.240 nan 0.000 0.448 120 V N 3.663 123.652 119.914 0.124 0.000 2.318 120 V HA 0.680 4.800 4.120 0.000 0.000 0.271 120 V C 0.185 176.355 176.094 0.126 0.000 1.030 120 V CA -0.279 62.082 62.300 0.102 0.000 0.844 120 V CB 0.924 32.794 31.823 0.078 0.000 1.015 120 V HN 0.899 nan 8.190 nan 0.000 0.460 121 S N 2.619 118.405 115.700 0.145 0.000 2.565 121 S HA 0.423 4.893 4.470 0.000 0.000 0.269 121 S C 0.609 175.271 174.600 0.104 0.000 1.153 121 S CA 0.113 58.399 58.200 0.142 0.000 0.835 121 S CB 2.221 65.587 63.200 0.278 0.000 1.122 121 S HN 0.846 nan 8.310 nan 0.000 0.462 122 S N 1.503 117.226 115.700 0.038 0.000 2.577 122 S HA 0.493 4.963 4.470 0.000 0.000 0.219 122 S C 0.710 175.295 174.600 -0.025 0.000 0.962 122 S CA 0.131 58.340 58.200 0.014 0.000 0.921 122 S CB -0.057 63.141 63.200 -0.004 0.000 0.789 122 S HN 1.022 nan 8.310 nan 0.000 0.497 123 A N 1.642 124.405 122.820 -0.096 0.000 2.445 123 A HA 0.512 4.832 4.320 0.000 0.000 0.242 123 A C 0.229 177.769 177.584 -0.073 0.000 1.075 123 A CA -0.335 51.526 52.037 -0.293 0.000 0.777 123 A CB 0.158 18.599 19.000 -0.932 0.000 1.013 123 A HN 0.434 nan 8.150 nan 0.000 0.493 124 K N 0.710 121.075 120.400 -0.059 0.000 2.218 124 K HA 0.345 4.665 4.320 0.000 0.000 0.276 124 K C -0.109 176.651 176.600 0.266 0.000 1.022 124 K CA 0.086 56.428 56.287 0.092 0.000 0.946 124 K CB 0.669 33.192 32.500 0.037 0.000 1.000 124 K HN 0.699 nan 8.250 nan 0.000 0.468 125 T N 2.027 116.755 114.554 0.291 0.000 2.870 125 T HA 0.119 4.470 4.350 0.000 0.000 0.300 125 T C -0.183 174.686 174.700 0.282 0.000 0.989 125 T CA 0.002 62.309 62.100 0.344 0.000 1.139 125 T CB 0.613 69.605 68.868 0.207 0.000 0.920 125 T HN 0.590 nan 8.240 nan 0.000 0.537 126 T N 4.588 119.351 114.554 0.348 0.000 3.011 126 T HA 0.470 4.820 4.350 0.000 0.000 0.303 126 T C -2.974 171.860 174.700 0.222 0.000 0.997 126 T CA -2.159 60.083 62.100 0.237 0.000 1.007 126 T CB 1.486 70.459 68.868 0.176 0.000 1.017 126 T HN 0.220 nan 8.240 nan 0.000 0.443 127 P HA 0.313 nan 4.420 nan 0.000 0.269 127 P C -2.646 174.655 177.300 0.003 0.000 1.215 127 P CA -1.200 61.960 63.100 0.100 0.000 0.780 127 P CB -0.148 31.614 31.700 0.103 0.000 0.898 128 P HA 0.182 nan 4.420 nan 0.000 0.278 128 P C -0.597 176.662 177.300 -0.068 0.000 1.258 128 P CA -0.323 62.753 63.100 -0.039 0.000 0.811 128 P CB 0.674 32.278 31.700 -0.161 0.000 1.063 129 S N -0.096 115.554 115.700 -0.083 0.000 2.437 129 S HA 0.425 4.895 4.470 0.000 0.000 0.305 129 S C -0.259 174.065 174.600 -0.460 0.000 1.109 129 S CA -0.578 57.469 58.200 -0.256 0.000 1.099 129 S CB 0.745 63.830 63.200 -0.192 0.000 1.004 129 S HN 0.178 nan 8.310 nan 0.000 0.475 130 V N 4.514 124.082 119.914 -0.576 0.000 2.417 130 V HA 0.478 4.598 4.120 0.000 0.000 0.291 130 V C -1.358 174.372 176.094 -0.607 0.000 1.024 130 V CA -0.652 61.373 62.300 -0.458 0.000 0.861 130 V CB 0.652 32.321 31.823 -0.258 0.000 0.985 130 V HN 0.793 nan 8.190 nan 0.000 0.436 131 Y N 5.720 126.033 120.300 0.021 0.000 2.429 131 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 131 Y C -2.237 173.690 175.900 0.045 0.000 1.004 131 Y CA -3.070 55.050 58.100 0.033 0.000 1.075 131 Y CB 2.058 40.541 38.460 0.039 0.000 1.214 131 Y HN 0.409 nan 8.280 nan 0.000 0.455 132 P HA 0.267 nan 4.420 nan 0.000 0.279 132 P C -1.082 176.319 177.300 0.167 0.000 1.239 132 P CA -0.202 63.000 63.100 0.169 0.000 0.789 132 P CB 1.533 33.331 31.700 0.164 0.000 0.933 133 L N 2.337 123.652 121.223 0.154 0.000 2.294 133 L HA 0.651 4.991 4.340 0.000 0.000 0.283 133 L C 0.432 177.342 176.870 0.065 0.000 1.015 133 L CA -0.673 54.232 54.840 0.108 0.000 0.831 133 L CB 1.431 43.553 42.059 0.104 0.000 1.217 133 L HN 0.398 nan 8.230 nan 0.000 0.420 134 A N 4.018 126.881 122.820 0.072 0.000 2.356 134 A HA 0.793 5.114 4.320 0.000 0.000 0.323 134 A C -1.807 175.813 177.584 0.059 0.000 1.119 134 A CA -1.305 50.775 52.037 0.071 0.000 0.790 134 A CB 1.060 20.186 19.000 0.210 0.000 1.273 134 A HN 0.595 nan 8.150 nan 0.000 0.452 135 P HA -0.005 nan 4.420 nan 0.000 0.216 135 P C 1.297 178.637 177.300 0.067 0.000 1.153 135 P CA 2.265 65.397 63.100 0.052 0.000 0.858 135 P CB 0.163 31.908 31.700 0.076 0.000 0.789 136 G N -1.326 107.532 108.800 0.097 0.000 5.356 136 G HA2 -0.295 3.665 3.960 0.000 0.000 0.309 136 G HA3 -0.295 3.665 3.960 0.000 0.000 0.309 136 G C 0.392 175.333 174.900 0.067 0.000 1.451 136 G CA 0.278 45.420 45.100 0.071 0.000 0.978 136 G HN 0.341 nan 8.290 nan 0.000 0.771 137 S N 2.403 118.134 115.700 0.051 0.000 2.898 137 S HA 0.438 4.908 4.470 0.000 0.000 0.324 137 S C 1.185 175.823 174.600 0.064 0.000 1.171 137 S CA 0.861 59.088 58.200 0.046 0.000 1.288 137 S CB 0.768 63.986 63.200 0.031 0.000 1.490 137 S HN 1.613 nan 8.310 nan 0.000 0.570 138 A N 2.086 124.951 122.820 0.075 0.000 2.265 138 A HA 0.491 4.812 4.320 0.000 0.000 0.213 138 A C 1.045 178.673 177.584 0.072 0.000 1.255 138 A CA -0.128 51.966 52.037 0.096 0.000 0.862 138 A CB -0.321 18.733 19.000 0.090 0.000 0.852 138 A HN 0.798 nan 8.150 nan 0.000 0.484 139 A N 0.151 123.003 122.820 0.055 0.000 2.366 139 A HA 0.488 4.808 4.320 0.000 0.000 0.272 139 A C 0.098 177.709 177.584 0.046 0.000 1.135 139 A CA -0.491 51.571 52.037 0.042 0.000 0.804 139 A CB 0.018 19.036 19.000 0.030 0.000 1.064 139 A HN 0.541 nan 8.150 nan 0.000 0.499 140 Q N 1.683 121.509 119.800 0.042 0.000 2.239 140 Q HA 0.158 4.499 4.340 0.000 0.000 0.286 140 Q C 1.267 177.286 176.000 0.031 0.000 1.102 140 Q CA 0.819 56.647 55.803 0.042 0.000 0.936 140 Q CB 0.261 29.020 28.738 0.036 0.000 1.127 140 Q HN 0.862 nan 8.270 nan 0.000 0.380 141 T N 0.039 114.611 114.554 0.031 0.000 2.937 141 T HA 0.057 4.407 4.350 0.000 0.000 0.260 141 T C 0.618 175.328 174.700 0.018 0.000 1.051 141 T CA 0.968 63.081 62.100 0.021 0.000 1.141 141 T CB 0.087 68.966 68.868 0.017 0.000 0.879 141 T HN 0.628 nan 8.240 nan 0.000 0.459 142 N N -0.672 118.040 118.700 0.020 0.000 3.587 142 N HA 0.128 4.868 4.740 0.000 0.000 0.368 142 N C 0.795 176.318 175.510 0.021 0.000 1.440 142 N CA 0.346 53.406 53.050 0.017 0.000 0.808 142 N CB -0.067 38.427 38.487 0.012 0.000 2.556 142 N HN -0.016 nan 8.380 nan 0.000 0.490 143 S N -0.442 115.268 115.700 0.017 0.000 2.453 143 S HA 0.187 4.657 4.470 0.000 0.000 0.231 143 S C 0.541 175.154 174.600 0.021 0.000 1.005 143 S CA 0.610 58.821 58.200 0.020 0.000 0.949 143 S CB -0.184 63.024 63.200 0.014 0.000 0.774 143 S HN 0.355 nan 8.310 nan 0.000 0.510 144 M N 1.599 121.207 119.600 0.013 0.000 2.578 144 M HA 0.608 5.088 4.480 0.000 0.000 0.321 144 M C -0.685 175.616 176.300 0.001 0.000 1.182 144 M CA -0.898 54.403 55.300 0.003 0.000 0.965 144 M CB 1.592 34.183 32.600 -0.015 0.000 1.694 144 M HN 0.038 nan 8.290 nan 0.000 0.461 145 V N 1.302 121.205 119.914 -0.018 0.000 2.680 145 V HA 0.692 4.812 4.120 0.000 0.000 0.309 145 V C -0.747 175.263 176.094 -0.140 0.000 1.052 145 V CA -0.239 62.034 62.300 -0.045 0.000 0.908 145 V CB 2.116 33.953 31.823 0.024 0.000 1.001 145 V HN 1.000 nan 8.190 nan 0.000 0.431 146 T N 7.516 121.982 114.554 -0.147 0.000 2.786 146 T HA 0.657 5.007 4.350 0.000 0.000 0.283 146 T C -1.063 173.493 174.700 -0.239 0.000 0.992 146 T CA -0.584 61.406 62.100 -0.184 0.000 0.954 146 T CB 0.706 69.516 68.868 -0.096 0.000 0.934 146 T HN 0.467 nan 8.240 nan 0.000 0.440 147 L N 3.642 124.659 121.223 -0.342 0.000 2.313 147 L HA 0.985 5.325 4.340 0.000 0.000 0.268 147 L C 0.917 177.682 176.870 -0.176 0.000 1.010 147 L CA -0.534 54.110 54.840 -0.327 0.000 0.814 147 L CB 1.340 43.096 42.059 -0.506 0.000 1.304 147 L HN 0.984 nan 8.230 nan 0.000 0.441 148 G N -0.792 108.060 108.800 0.086 0.000 2.645 148 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 148 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 148 G C -2.112 173.067 174.900 0.465 0.000 1.415 148 G CA -0.292 45.029 45.100 0.369 0.000 0.785 148 G HN 0.589 nan 8.290 nan 0.000 0.483 149 c N -0.387 118.449 118.600 0.394 0.000 2.535 149 c HA 0.671 5.241 4.570 0.000 0.000 0.319 149 c C -0.539 173.647 174.090 0.160 0.000 1.171 149 c CA -0.586 55.844 56.329 0.168 0.000 1.394 149 c CB 0.763 43.230 42.510 -0.073 0.000 1.990 149 c HN 0.807 nan 8.230 nan 0.000 0.466 150 L N 4.911 126.224 121.223 0.151 0.000 2.272 150 L HA 0.726 5.066 4.340 0.000 0.000 0.289 150 L C -0.616 176.335 176.870 0.135 0.000 1.032 150 L CA 0.215 55.159 54.840 0.173 0.000 0.810 150 L CB 1.134 43.325 42.059 0.219 0.000 1.205 150 L HN 0.508 nan 8.230 nan 0.000 0.422 151 V N 5.613 125.611 119.914 0.141 0.000 2.294 151 V HA 0.447 4.567 4.120 0.000 0.000 0.272 151 V C 0.134 176.384 176.094 0.261 0.000 1.027 151 V CA -0.634 61.735 62.300 0.115 0.000 0.823 151 V CB 0.582 32.417 31.823 0.019 0.000 1.030 151 V HN 0.734 nan 8.190 nan 0.000 0.457 152 K N 2.898 123.429 120.400 0.217 0.000 2.203 152 K HA 0.619 4.940 4.320 0.000 0.000 0.251 152 K C 0.821 177.548 176.600 0.211 0.000 0.944 152 K CA 0.032 56.460 56.287 0.234 0.000 0.829 152 K CB 1.695 34.360 32.500 0.275 0.000 1.125 152 K HN 0.930 nan 8.250 nan 0.000 0.430 153 G N 3.298 112.177 108.800 0.130 0.000 2.350 153 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 153 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 153 G C -0.711 174.266 174.900 0.127 0.000 1.037 153 G CA 1.105 46.255 45.100 0.083 0.000 1.074 153 G HN 0.625 nan 8.290 nan 0.000 0.511 154 Y N -2.106 118.240 120.300 0.077 0.000 2.549 154 Y HA 0.882 5.432 4.550 -0.000 0.000 0.339 154 Y C -0.552 175.519 175.900 0.285 0.000 1.053 154 Y CA -3.211 54.898 58.100 0.016 0.000 1.105 154 Y CB 1.561 39.839 38.460 -0.304 0.000 1.258 154 Y HN 0.399 nan 8.280 nan 0.000 0.478 155 F N 3.556 123.685 119.950 0.299 0.000 2.635 155 F HA 0.648 5.175 4.527 0.000 0.000 0.314 155 F C -3.020 173.044 175.800 0.440 0.000 1.119 155 F CA -2.171 56.046 58.000 0.362 0.000 1.000 155 F CB 2.415 41.536 39.000 0.201 0.000 1.278 155 F HN 0.457 nan 8.300 nan 0.000 0.446 156 P HA 0.270 nan 4.420 nan 0.000 0.310 156 P C -0.966 176.225 177.300 -0.182 0.000 1.309 156 P CA -0.276 62.315 63.100 -0.848 0.000 0.769 156 P CB 1.280 32.483 31.700 -0.828 0.000 1.327 157 E N 0.021 119.970 120.200 -0.417 0.000 2.369 157 E HA 0.277 4.627 4.350 0.000 0.000 0.255 157 E C -1.743 174.785 176.600 -0.119 0.000 1.172 157 E CA -1.044 55.212 56.400 -0.239 0.000 0.932 157 E CB -0.145 29.292 29.700 -0.439 0.000 1.040 157 E HN 0.457 nan 8.360 nan 0.000 0.454 158 P HA 0.317 nan 4.420 nan 0.000 0.292 158 P C -0.905 176.376 177.300 -0.032 0.000 1.304 158 P CA -0.553 62.523 63.100 -0.040 0.000 0.848 158 P CB 1.238 32.905 31.700 -0.055 0.000 1.260 159 V N -4.330 115.508 119.914 -0.126 0.000 2.914 159 V HA 0.750 4.870 4.120 0.000 0.000 0.314 159 V C -0.373 175.643 176.094 -0.130 0.000 1.084 159 V CA -0.536 61.633 62.300 -0.218 0.000 0.963 159 V CB 1.470 32.980 31.823 -0.522 0.000 1.025 159 V HN 0.509 nan 8.190 nan 0.000 0.432 160 T N 2.353 116.834 114.554 -0.121 0.000 2.807 160 T HA 0.704 5.054 4.350 0.000 0.000 0.279 160 T C -0.690 173.942 174.700 -0.114 0.000 0.993 160 T CA -0.291 61.755 62.100 -0.090 0.000 0.970 160 T CB 1.444 70.269 68.868 -0.072 0.000 0.950 160 T HN 0.764 nan 8.240 nan 0.000 0.441 161 V N 3.203 123.060 119.914 -0.095 0.000 2.487 161 V HA 0.694 4.814 4.120 0.000 0.000 0.298 161 V C 0.205 176.221 176.094 -0.129 0.000 1.028 161 V CA -0.688 61.519 62.300 -0.155 0.000 0.860 161 V CB 1.928 33.671 31.823 -0.133 0.000 0.991 161 V HN 0.871 nan 8.190 nan 0.000 0.427 162 T N 3.408 117.825 114.554 -0.229 0.000 2.907 162 T HA 0.653 5.003 4.350 0.000 0.000 0.292 162 T C -1.876 172.677 174.700 -0.243 0.000 1.043 162 T CA -0.322 61.707 62.100 -0.118 0.000 1.003 162 T CB 1.243 70.067 68.868 -0.073 0.000 1.084 162 T HN 0.587 nan 8.240 nan 0.000 0.483 163 W N 3.134 124.421 121.300 -0.021 0.000 2.411 163 W HA 0.462 5.124 4.660 0.002 0.000 0.317 163 W C 0.335 176.848 176.519 -0.009 0.000 1.030 163 W CA -0.616 56.719 57.345 -0.016 0.000 1.239 163 W CB 0.596 30.043 29.460 -0.023 0.000 1.304 163 W HN 0.696 nan 8.180 nan 0.000 0.437 164 N N 2.393 121.188 118.700 0.159 0.000 2.714 164 N HA -0.228 4.512 4.740 0.000 0.000 0.253 164 N C 0.077 175.625 175.510 0.064 0.000 1.024 164 N CA 1.596 54.709 53.050 0.105 0.000 0.726 164 N CB -1.573 36.994 38.487 0.132 0.000 0.908 164 N HN 0.544 nan 8.380 nan 0.000 0.542 165 S N -2.161 113.555 115.700 0.026 0.000 3.614 165 S HA -0.153 4.318 4.470 0.000 0.000 0.360 165 S C 1.424 176.039 174.600 0.024 0.000 1.023 165 S CA 1.901 60.107 58.200 0.010 0.000 1.114 165 S CB -1.518 61.686 63.200 0.006 0.000 0.907 165 S HN 1.547 nan 8.310 nan 0.000 0.470 166 G N -0.783 108.045 108.800 0.046 0.000 2.253 166 G HA2 -0.366 3.595 3.960 0.000 0.000 0.251 166 G HA3 -0.366 3.595 3.960 0.000 0.000 0.251 166 G C 1.006 175.939 174.900 0.054 0.000 0.998 166 G CA 0.781 45.911 45.100 0.049 0.000 0.621 166 G HN 0.828 nan 8.290 nan 0.000 0.524 167 S N -0.293 115.441 115.700 0.057 0.000 2.359 167 S HA -0.008 4.462 4.470 0.000 0.000 0.223 167 S C 1.009 175.638 174.600 0.048 0.000 1.039 167 S CA 1.184 59.413 58.200 0.049 0.000 1.042 167 S CB -0.107 63.125 63.200 0.053 0.000 0.915 167 S HN 0.374 nan 8.310 nan 0.000 0.439 168 L N 2.379 123.648 121.223 0.076 0.000 2.325 168 L HA 0.211 4.551 4.340 0.000 0.000 0.284 168 L C 0.848 177.739 176.870 0.035 0.000 1.089 168 L CA 0.269 55.136 54.840 0.046 0.000 0.836 168 L CB 0.705 42.802 42.059 0.063 0.000 1.184 168 L HN 0.122 nan 8.230 nan 0.000 0.444 169 S N -1.195 114.500 115.700 -0.008 0.000 2.578 169 S HA 0.057 4.527 4.470 0.000 0.000 0.228 169 S C 0.628 175.185 174.600 -0.072 0.000 1.022 169 S CA -0.178 58.007 58.200 -0.024 0.000 0.967 169 S CB 0.094 63.287 63.200 -0.013 0.000 0.914 169 S HN 0.590 nan 8.310 nan 0.000 0.515 170 S N 2.430 118.081 115.700 -0.082 0.000 2.589 170 S HA 0.414 4.884 4.470 0.000 0.000 0.306 170 S C 1.143 175.644 174.600 -0.164 0.000 1.221 170 S CA 0.023 58.160 58.200 -0.105 0.000 1.159 170 S CB -0.659 62.487 63.200 -0.089 0.000 0.990 170 S HN 1.099 nan 8.310 nan 0.000 0.514 171 G N 2.945 111.639 108.800 -0.177 0.000 2.332 171 G HA2 -0.181 3.779 3.960 0.000 0.000 0.277 171 G HA3 -0.181 3.779 3.960 0.000 0.000 0.277 171 G C -0.041 174.646 174.900 -0.355 0.000 0.884 171 G CA 0.173 45.119 45.100 -0.258 0.000 1.251 171 G HN 1.040 nan 8.290 nan 0.000 0.462 172 V N 3.173 122.866 119.914 -0.368 0.000 2.439 172 V HA 0.434 4.555 4.120 0.000 0.000 0.282 172 V C 0.221 176.054 176.094 -0.436 0.000 1.039 172 V CA -0.708 61.401 62.300 -0.318 0.000 0.913 172 V CB 1.501 33.237 31.823 -0.145 0.000 0.983 172 V HN 0.523 nan 8.190 nan 0.000 0.460 173 H N 2.240 121.227 119.070 -0.137 0.000 2.658 173 H HA 0.423 4.979 4.556 -0.000 0.000 0.337 173 H C -0.622 174.529 175.328 -0.295 0.000 1.009 173 H CA -0.413 55.447 56.048 -0.313 0.000 1.231 173 H CB 2.126 31.582 29.762 -0.510 0.000 1.508 173 H HN 0.531 nan 8.280 nan 0.000 0.517 174 T N 5.220 119.660 114.554 -0.191 0.000 2.809 174 T HA 0.287 4.638 4.350 0.000 0.000 0.296 174 T C 0.197 174.788 174.700 -0.182 0.000 1.015 174 T CA -0.543 61.527 62.100 -0.049 0.000 0.954 174 T CB -0.058 68.835 68.868 0.041 0.000 0.950 174 T HN 0.176 nan 8.240 nan 0.000 0.450 175 F N 4.398 124.424 119.950 0.127 0.000 2.406 175 F HA 0.377 4.903 4.527 -0.002 0.000 0.327 175 F C -1.225 174.631 175.800 0.094 0.000 1.153 175 F CA -2.154 55.904 58.000 0.096 0.000 1.218 175 F CB 0.026 39.073 39.000 0.078 0.000 1.215 175 F HN 0.332 nan 8.300 nan 0.000 0.570 176 P HA 0.125 nan 4.420 nan 0.000 0.268 176 P C -1.110 176.315 177.300 0.208 0.000 1.208 176 P CA -0.328 62.880 63.100 0.180 0.000 0.777 176 P CB 0.516 32.306 31.700 0.150 0.000 0.875 177 A N 2.086 125.021 122.820 0.191 0.000 2.327 177 A HA 0.514 4.834 4.320 0.000 0.000 0.283 177 A C 0.272 177.989 177.584 0.222 0.000 1.127 177 A CA -0.567 51.605 52.037 0.226 0.000 0.810 177 A CB 0.312 19.453 19.000 0.236 0.000 1.066 177 A HN 0.429 nan 8.150 nan 0.000 0.492 178 V N 0.615 120.639 119.914 0.182 0.000 2.547 178 V HA 0.755 4.875 4.120 0.000 0.000 0.299 178 V C -0.450 175.675 176.094 0.052 0.000 1.040 178 V CA -0.876 61.488 62.300 0.107 0.000 0.913 178 V CB 1.199 33.057 31.823 0.059 0.000 0.992 178 V HN 0.847 nan 8.190 nan 0.000 0.449 179 L N 4.912 126.105 121.223 -0.050 0.000 2.316 179 L HA 0.568 4.908 4.340 0.000 0.000 0.280 179 L C -0.248 176.510 176.870 -0.187 0.000 1.006 179 L CA -0.018 54.656 54.840 -0.277 0.000 0.836 179 L CB 1.509 43.319 42.059 -0.414 0.000 1.221 179 L HN 0.936 nan 8.230 nan 0.000 0.418 180 Q N 3.171 122.861 119.800 -0.183 0.000 2.347 180 Q HA 0.469 4.809 4.340 0.000 0.000 0.265 180 Q C -0.409 175.511 176.000 -0.133 0.000 1.024 180 Q CA -0.635 55.095 55.803 -0.122 0.000 0.731 180 Q CB 1.224 29.919 28.738 -0.073 0.000 1.245 180 Q HN 0.624 nan 8.270 nan 0.000 0.472 181 S N 2.479 118.100 115.700 -0.132 0.000 3.783 181 S HA -0.143 4.327 4.470 0.000 0.000 0.360 181 S C -0.036 174.454 174.600 -0.182 0.000 1.006 181 S CA 1.088 59.210 58.200 -0.130 0.000 1.115 181 S CB -1.171 61.972 63.200 -0.095 0.000 0.893 181 S HN 0.990 nan 8.310 nan 0.000 0.475 182 D N -1.020 119.236 120.400 -0.240 0.000 3.041 182 D HA -0.186 4.454 4.640 0.000 0.000 0.220 182 D C -0.283 175.843 176.300 -0.289 0.000 1.157 182 D CA 1.428 55.220 54.000 -0.347 0.000 0.876 182 D CB -0.922 39.598 40.800 -0.467 0.000 1.107 182 D HN 0.630 nan 8.370 nan 0.000 0.422 183 L N 0.544 121.619 121.223 -0.248 0.000 2.409 183 L HA 0.401 4.741 4.340 0.000 0.000 0.272 183 L C -0.115 176.579 176.870 -0.294 0.000 0.980 183 L CA -0.892 53.856 54.840 -0.153 0.000 0.826 183 L CB 1.459 43.473 42.059 -0.075 0.000 1.268 183 L HN -0.190 nan 8.230 nan 0.000 0.407 184 Y N 0.937 121.042 120.300 -0.325 0.000 2.335 184 Y HA 0.522 5.072 4.550 -0.000 0.000 0.323 184 Y C 0.766 176.359 175.900 -0.512 0.000 1.224 184 Y CA -0.267 57.538 58.100 -0.491 0.000 1.241 184 Y CB 1.990 39.913 38.460 -0.895 0.000 1.235 184 Y HN 0.495 nan 8.280 nan 0.000 0.492 185 T N 3.233 117.776 114.554 -0.018 0.000 2.952 185 T HA 0.678 5.028 4.350 0.000 0.000 0.305 185 T C -1.553 173.278 174.700 0.219 0.000 1.064 185 T CA -0.770 61.403 62.100 0.122 0.000 1.008 185 T CB 0.956 69.887 68.868 0.105 0.000 1.078 185 T HN 0.791 nan 8.240 nan 0.000 0.459 186 L N 1.984 123.393 121.223 0.309 0.000 2.409 186 L HA 0.930 5.270 4.340 0.000 0.000 0.255 186 L C -1.343 175.672 176.870 0.242 0.000 1.027 186 L CA -0.609 54.398 54.840 0.278 0.000 0.834 186 L CB 2.199 44.456 42.059 0.329 0.000 1.426 186 L HN 0.828 nan 8.230 nan 0.000 0.411 187 S N 0.943 116.805 115.700 0.270 0.000 2.599 187 S HA 0.728 5.199 4.470 0.000 0.000 0.294 187 S C -1.121 173.737 174.600 0.431 0.000 1.094 187 S CA -0.621 57.748 58.200 0.281 0.000 0.931 187 S CB 1.808 65.129 63.200 0.200 0.000 1.093 187 S HN 0.670 nan 8.310 nan 0.000 0.488 188 S N 1.195 117.147 115.700 0.420 0.000 2.547 188 S HA 0.776 5.246 4.470 0.000 0.000 0.281 188 S C -0.967 173.986 174.600 0.588 0.000 1.118 188 S CA -0.547 57.953 58.200 0.501 0.000 0.947 188 S CB 1.020 64.487 63.200 0.444 0.000 1.053 188 S HN 0.905 nan 8.310 nan 0.000 0.482 189 S N 2.481 118.442 115.700 0.436 0.000 2.568 189 S HA 0.871 5.341 4.470 0.000 0.000 0.293 189 S C -1.155 173.265 174.600 -0.300 0.000 1.089 189 S CA -0.736 57.545 58.200 0.134 0.000 0.945 189 S CB 1.620 64.960 63.200 0.234 0.000 1.077 189 S HN 0.861 nan 8.310 nan 0.000 0.485 190 V N 1.414 120.918 119.914 -0.682 0.000 2.789 190 V HA 0.710 4.830 4.120 0.000 0.000 0.311 190 V C -0.987 174.827 176.094 -0.467 0.000 1.073 190 V CA -0.225 61.599 62.300 -0.793 0.000 0.921 190 V CB 2.439 33.392 31.823 -1.451 0.000 1.009 190 V HN 1.152 nan 8.190 nan 0.000 0.426 191 T N 5.702 120.070 114.554 -0.312 0.000 2.779 191 T HA 0.675 5.026 4.350 0.000 0.000 0.280 191 T C -0.550 174.044 174.700 -0.176 0.000 0.987 191 T CA -0.363 61.617 62.100 -0.199 0.000 0.966 191 T CB 1.258 70.063 68.868 -0.105 0.000 0.933 191 T HN 0.959 nan 8.240 nan 0.000 0.442 192 V N 1.311 121.135 119.914 -0.149 0.000 2.962 192 V HA 0.746 4.866 4.120 0.000 0.000 0.313 192 V C -3.140 172.941 176.094 -0.022 0.000 1.099 192 V CA -3.538 58.713 62.300 -0.082 0.000 0.971 192 V CB 1.736 33.513 31.823 -0.077 0.000 1.028 192 V HN 0.448 nan 8.190 nan 0.000 0.430 193 P HA 0.135 nan 4.420 nan 0.000 0.263 193 P C 1.055 178.397 177.300 0.071 0.000 1.195 193 P CA 0.573 63.691 63.100 0.031 0.000 0.762 193 P CB 0.863 32.581 31.700 0.029 0.000 0.799 194 S N 1.742 117.487 115.700 0.075 0.000 2.442 194 S HA -0.176 4.294 4.470 0.000 0.000 0.236 194 S C 1.770 176.437 174.600 0.111 0.000 1.007 194 S CA 1.449 59.720 58.200 0.118 0.000 0.965 194 S CB -1.231 62.028 63.200 0.097 0.000 0.773 194 S HN 0.508 nan 8.310 nan 0.000 0.504 195 S N 1.104 116.849 115.700 0.074 0.000 2.423 195 S HA -0.090 4.380 4.470 0.000 0.000 0.231 195 S C 1.766 176.403 174.600 0.061 0.000 1.014 195 S CA 1.280 59.513 58.200 0.054 0.000 0.965 195 S CB -1.241 61.981 63.200 0.036 0.000 0.785 195 S HN 0.542 nan 8.310 nan 0.000 0.495 196 T N 0.373 114.983 114.554 0.092 0.000 2.732 196 T HA 0.014 4.364 4.350 0.000 0.000 0.261 196 T C 0.157 174.952 174.700 0.159 0.000 1.040 196 T CA 0.905 63.072 62.100 0.112 0.000 1.145 196 T CB -0.249 68.691 68.868 0.119 0.000 0.866 196 T HN 0.678 nan 8.240 nan 0.000 0.427 197 W N 2.960 124.265 121.300 0.010 0.000 2.417 197 W HA 0.395 5.056 4.660 0.001 0.000 0.317 197 W C -2.261 174.268 176.519 0.016 0.000 1.121 197 W CA -2.399 54.956 57.345 0.017 0.000 1.208 197 W CB 1.161 30.630 29.460 0.015 0.000 1.253 197 W HN -0.003 nan 8.180 nan 0.000 0.533 198 P HA -0.049 nan 4.420 nan 0.000 0.255 198 P C 1.597 178.703 177.300 -0.323 0.000 1.248 198 P CA 0.759 63.311 63.100 -0.913 0.000 0.807 198 P CB 0.503 31.594 31.700 -1.015 0.000 1.150 199 S N 0.180 115.783 115.700 -0.163 0.000 2.372 199 S HA -0.220 4.250 4.470 0.000 0.000 0.227 199 S C 0.849 175.439 174.600 -0.016 0.000 1.044 199 S CA 1.225 59.385 58.200 -0.067 0.000 1.050 199 S CB -0.522 62.662 63.200 -0.027 0.000 0.901 199 S HN 0.229 nan 8.310 nan 0.000 0.447 200 E N 0.796 121.017 120.200 0.035 0.000 2.151 200 E HA 0.384 4.734 4.350 0.000 0.000 0.275 200 E C -0.873 175.824 176.600 0.161 0.000 0.936 200 E CA -0.299 56.153 56.400 0.085 0.000 0.777 200 E CB 1.493 31.252 29.700 0.098 0.000 1.108 200 E HN 0.257 nan 8.360 nan 0.000 0.401 201 T N 2.392 117.035 114.554 0.148 0.000 2.930 201 T HA 0.233 4.583 4.350 0.000 0.000 0.306 201 T C -0.482 174.367 174.700 0.249 0.000 1.045 201 T CA -0.330 61.892 62.100 0.204 0.000 1.134 201 T CB 0.622 69.569 68.868 0.132 0.000 0.961 201 T HN 0.176 nan 8.240 nan 0.000 0.545 202 V N 3.598 123.706 119.914 0.323 0.000 2.483 202 V HA 0.488 4.608 4.120 0.000 0.000 0.297 202 V C 0.039 176.304 176.094 0.286 0.000 1.027 202 V CA -0.789 61.682 62.300 0.286 0.000 0.855 202 V CB 1.966 33.908 31.823 0.199 0.000 0.995 202 V HN 0.986 nan 8.190 nan 0.000 0.424 203 T N 3.564 118.266 114.554 0.247 0.000 2.861 203 T HA 0.446 4.796 4.350 0.000 0.000 0.287 203 T C -0.287 174.393 174.700 -0.032 0.000 1.003 203 T CA -0.428 61.739 62.100 0.112 0.000 0.977 203 T CB 1.356 70.256 68.868 0.052 0.000 0.996 203 T HN 0.979 nan 8.240 nan 0.000 0.448 204 c N 2.988 121.392 118.600 -0.328 0.000 2.355 204 c HA 0.795 5.365 4.570 0.000 0.000 0.332 204 c C -0.354 173.470 174.090 -0.443 0.000 1.255 204 c CA -1.089 54.743 56.329 -0.827 0.000 1.792 204 c CB -0.717 40.932 42.510 -1.434 0.000 2.300 204 c HN 0.897 nan 8.230 nan 0.000 0.515 205 N N 2.217 120.668 118.700 -0.414 0.000 2.443 205 N HA 0.603 5.343 4.740 0.000 0.000 0.269 205 N C -1.095 174.266 175.510 -0.248 0.000 0.985 205 N CA -0.493 52.409 53.050 -0.247 0.000 0.921 205 N CB 1.896 40.287 38.487 -0.159 0.000 1.195 205 N HN 0.643 nan 8.380 nan 0.000 0.492 206 V N 0.981 120.771 119.914 -0.207 0.000 2.459 206 V HA 0.845 4.965 4.120 0.000 0.000 0.295 206 V C -0.256 175.756 176.094 -0.137 0.000 1.029 206 V CA -0.813 61.374 62.300 -0.188 0.000 0.874 206 V CB 1.347 33.046 31.823 -0.206 0.000 0.985 206 V HN 0.797 nan 8.190 nan 0.000 0.438 207 A N 2.901 125.649 122.820 -0.121 0.000 2.330 207 A HA 0.715 5.035 4.320 0.000 0.000 0.313 207 A C -1.099 176.456 177.584 -0.049 0.000 1.124 207 A CA -0.490 51.500 52.037 -0.078 0.000 0.774 207 A CB 0.835 19.792 19.000 -0.071 0.000 1.198 207 A HN 0.936 nan 8.150 nan 0.000 0.465 208 H N 4.171 123.153 119.070 -0.147 0.000 2.691 208 H HA 0.449 5.005 4.556 0.000 0.000 0.281 208 H C -2.287 172.986 175.328 -0.091 0.000 1.121 208 H CA -2.268 53.690 56.048 -0.150 0.000 1.254 208 H CB 1.291 30.971 29.762 -0.136 0.000 1.390 208 H HN 0.323 nan 8.280 nan 0.000 0.491 209 P HA -0.160 nan 4.420 nan 0.000 0.215 209 P C 1.185 178.313 177.300 -0.286 0.000 1.153 209 P CA 1.850 64.822 63.100 -0.214 0.000 0.853 209 P CB 0.221 31.825 31.700 -0.159 0.000 0.788 210 A N -0.266 122.251 122.820 -0.506 0.000 2.070 210 A HA -0.115 4.205 4.320 0.000 0.000 0.220 210 A C 2.060 179.489 177.584 -0.258 0.000 1.159 210 A CA 2.006 53.810 52.037 -0.387 0.000 0.656 210 A CB -1.147 17.600 19.000 -0.421 0.000 0.800 210 A HN 0.364 nan 8.150 nan 0.000 0.453 211 S N -2.573 112.965 115.700 -0.269 0.000 2.603 211 S HA 0.254 4.725 4.470 0.000 0.000 0.232 211 S C 0.494 175.079 174.600 -0.024 0.000 1.016 211 S CA 0.738 58.920 58.200 -0.030 0.000 0.976 211 S CB -0.284 63.019 63.200 0.171 0.000 0.921 211 S HN 0.743 nan 8.310 nan 0.000 0.516 212 S N 1.127 116.786 115.700 -0.067 0.000 3.631 212 S HA -0.126 4.344 4.470 0.000 0.000 0.366 212 S C -0.011 174.578 174.600 -0.018 0.000 0.993 212 S CA 0.991 59.163 58.200 -0.046 0.000 1.167 212 S CB -2.344 60.835 63.200 -0.035 0.000 0.909 212 S HN 0.777 nan 8.310 nan 0.000 0.478 213 T N 1.374 115.928 114.554 0.001 0.000 2.856 213 T HA 0.623 4.974 4.350 0.000 0.000 0.283 213 T C -0.129 174.565 174.700 -0.009 0.000 1.008 213 T CA -0.660 61.446 62.100 0.011 0.000 0.997 213 T CB 1.769 70.664 68.868 0.045 0.000 0.992 213 T HN 0.203 nan 8.240 nan 0.000 0.454 214 K N 1.735 122.119 120.400 -0.027 0.000 2.471 214 K HA 0.738 5.058 4.320 0.000 0.000 0.252 214 K C -1.501 175.065 176.600 -0.056 0.000 0.938 214 K CA -0.540 55.718 56.287 -0.048 0.000 0.796 214 K CB 1.908 34.381 32.500 -0.045 0.000 1.161 214 K HN 0.329 nan 8.250 nan 0.000 0.425 215 V N 2.434 122.300 119.914 -0.080 0.000 2.841 215 V HA 0.432 4.552 4.120 0.000 0.000 0.310 215 V C -1.314 174.714 176.094 -0.110 0.000 1.090 215 V CA -0.887 61.359 62.300 -0.090 0.000 0.930 215 V CB 2.338 34.097 31.823 -0.106 0.000 1.014 215 V HN 0.720 nan 8.190 nan 0.000 0.425 216 D N 2.595 122.939 120.400 -0.094 0.000 2.649 216 D HA 0.616 5.256 4.640 0.000 0.000 0.249 216 D C -0.755 175.494 176.300 -0.085 0.000 1.112 216 D CA -0.526 53.414 54.000 -0.100 0.000 0.850 216 D CB 2.273 43.033 40.800 -0.067 0.000 1.399 216 D HN 0.420 nan 8.370 nan 0.000 0.503 217 K N 1.302 121.642 120.400 -0.101 0.000 2.426 217 K HA 0.296 4.616 4.320 0.000 0.000 0.254 217 K C -0.799 175.799 176.600 -0.004 0.000 0.936 217 K CA -0.784 55.472 56.287 -0.051 0.000 0.801 217 K CB 1.349 33.810 32.500 -0.065 0.000 1.139 217 K HN 0.086 nan 8.250 nan 0.000 0.424 218 K N 5.015 125.444 120.400 0.048 0.000 2.234 218 K HA 0.245 4.565 4.320 0.000 0.000 0.282 218 K C -0.613 176.085 176.600 0.164 0.000 1.039 218 K CA -0.658 55.693 56.287 0.107 0.000 0.928 218 K CB 0.549 33.106 32.500 0.095 0.000 1.039 218 K HN 0.748 nan 8.250 nan 0.000 0.470 219 I N 4.992 125.710 120.570 0.247 0.000 2.312 219 I HA 0.218 4.388 4.170 0.000 0.000 0.290 219 I C -0.734 175.698 176.117 0.525 0.000 1.008 219 I CA -0.482 61.005 61.300 0.312 0.000 1.226 219 I CB 1.201 39.350 38.000 0.248 0.000 1.371 219 I HN 0.294 nan 8.210 nan 0.000 0.468 220 V N 5.685 125.852 119.914 0.423 0.000 2.919 220 V HA 0.817 4.937 4.120 0.000 0.000 0.316 220 V C -2.319 174.018 176.094 0.406 0.000 1.077 220 V CA -1.509 61.000 62.300 0.348 0.000 0.977 220 V CB 0.972 32.882 31.823 0.144 0.000 1.039 220 V HN 0.781 nan 8.190 nan 0.000 0.441 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.186 63.100 0.143 0.000 0.800 221 P CB 0.000 31.581 31.700 -0.198 0.000 0.726