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 2vis_1_B 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 0.000 175.944 176.000 -0.094 0.000 1.003 1 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 2 V N 1.175 120.934 119.914 -0.259 0.000 3.051 2 V HA 0.502 4.622 4.120 0.000 0.000 0.306 2 V C 0.079 176.101 176.094 -0.119 0.000 1.083 2 V CA 0.244 62.382 62.300 -0.270 0.000 1.104 2 V CB 0.871 32.172 31.823 -0.870 0.000 1.027 2 V HN 0.778 nan 8.190 nan 0.000 0.483 3 Q N 2.019 121.842 119.800 0.039 0.000 2.430 3 Q HA 0.535 4.875 4.340 0.000 0.000 0.253 3 Q C -2.397 173.677 176.000 0.123 0.000 0.945 3 Q CA -0.599 55.256 55.803 0.086 0.000 0.964 3 Q CB 1.627 30.397 28.738 0.054 0.000 1.460 3 Q HN 0.606 nan 8.270 nan 0.000 0.428 4 L N 2.936 124.244 121.223 0.141 0.000 2.385 4 L HA 0.640 4.981 4.340 0.000 0.000 0.273 4 L C -1.134 175.805 176.870 0.115 0.000 0.990 4 L CA -0.431 54.480 54.840 0.118 0.000 0.821 4 L CB 2.066 44.195 42.059 0.117 0.000 1.279 4 L HN 0.468 nan 8.230 nan 0.000 0.412 5 K N 1.774 122.232 120.400 0.097 0.000 2.371 5 K HA 0.758 5.078 4.320 0.000 0.000 0.251 5 K C -1.207 175.473 176.600 0.134 0.000 0.934 5 K CA -0.906 55.450 56.287 0.114 0.000 0.798 5 K CB 2.383 34.940 32.500 0.095 0.000 1.204 5 K HN 0.291 nan 8.250 nan 0.000 0.427 6 E N 1.007 121.305 120.200 0.164 0.000 2.171 6 E HA 0.320 4.670 4.350 0.000 0.000 0.271 6 E C -1.250 175.448 176.600 0.164 0.000 0.916 6 E CA -0.654 55.876 56.400 0.216 0.000 0.774 6 E CB 1.849 31.715 29.700 0.278 0.000 1.128 6 E HN 0.561 nan 8.360 nan 0.000 0.403 7 S N 0.883 116.678 115.700 0.157 0.000 2.561 7 S HA 0.907 5.377 4.470 0.000 0.000 0.303 7 S C -0.040 174.613 174.600 0.089 0.000 1.110 7 S CA -0.873 57.391 58.200 0.107 0.000 1.034 7 S CB 1.802 65.060 63.200 0.096 0.000 1.010 7 S HN 0.573 nan 8.310 nan 0.000 0.482 8 G N 1.527 110.359 108.800 0.053 0.000 2.827 8 G HA2 0.713 4.673 3.960 0.000 0.000 0.296 8 G HA3 0.713 4.673 3.960 0.000 0.000 0.296 8 G C -2.017 172.884 174.900 0.000 0.000 1.362 8 G CA -1.101 44.004 45.100 0.009 0.000 0.809 8 G HN 0.521 nan 8.290 nan 0.000 0.522 9 P HA 0.082 nan 4.420 nan 0.000 0.215 9 P C 1.506 178.814 177.300 0.014 0.000 1.157 9 P CA 2.260 65.353 63.100 -0.011 0.000 0.859 9 P CB 0.210 31.890 31.700 -0.033 0.000 0.786 10 G N 0.022 108.834 108.800 0.020 0.000 2.527 10 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 10 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 10 G C -0.288 174.651 174.900 0.065 0.000 1.177 10 G CA 0.124 45.251 45.100 0.045 0.000 0.695 10 G HN 0.632 nan 8.290 nan 0.000 0.517 11 L N 0.993 122.255 121.223 0.065 0.000 2.528 11 L HA 0.768 5.108 4.340 0.000 0.000 0.267 11 L C -0.330 176.576 176.870 0.060 0.000 0.961 11 L CA -0.877 54.021 54.840 0.097 0.000 0.866 11 L CB 2.033 44.187 42.059 0.158 0.000 1.248 11 L HN 1.273 nan 8.230 nan 0.000 0.404 12 V N 2.291 122.233 119.914 0.045 0.000 2.841 12 V HA 1.017 5.137 4.120 0.000 0.000 0.310 12 V C 0.131 176.230 176.094 0.009 0.000 1.090 12 V CA -0.386 61.920 62.300 0.010 0.000 0.930 12 V CB 1.284 33.093 31.823 -0.023 0.000 1.014 12 V HN 1.102 nan 8.190 nan 0.000 0.425 13 A N 4.569 127.383 122.820 -0.010 0.000 2.371 13 A HA 0.805 5.125 4.320 0.000 0.000 0.257 13 A C -2.395 175.175 177.584 -0.024 0.000 1.089 13 A CA -1.556 50.468 52.037 -0.022 0.000 0.794 13 A CB -0.211 18.767 19.000 -0.036 0.000 1.029 13 A HN 0.824 nan 8.150 nan 0.000 0.488 14 P HA 0.113 nan 4.420 nan 0.000 0.265 14 P C -0.164 177.119 177.300 -0.028 0.000 1.187 14 P CA 0.935 64.022 63.100 -0.022 0.000 0.766 14 P CB 0.367 32.054 31.700 -0.022 0.000 0.820 15 S N 0.894 116.576 115.700 -0.030 0.000 3.734 15 S HA -0.106 4.364 4.470 0.000 0.000 0.531 15 S C -0.258 174.320 174.600 -0.037 0.000 0.757 15 S CA 0.449 58.629 58.200 -0.033 0.000 1.388 15 S CB -1.236 61.946 63.200 -0.030 0.000 0.878 15 S HN 0.591 nan 8.310 nan 0.000 0.735 16 Q N -0.505 119.269 119.800 -0.043 0.000 2.819 16 Q HA 0.547 4.887 4.340 0.000 0.000 0.335 16 Q C -1.177 174.786 176.000 -0.061 0.000 0.779 16 Q CA -0.731 55.043 55.803 -0.048 0.000 0.848 16 Q CB 1.588 30.299 28.738 -0.045 0.000 1.332 16 Q HN 0.398 nan 8.270 nan 0.000 0.505 17 S N 0.883 116.540 115.700 -0.072 0.000 2.707 17 S HA 0.470 4.940 4.470 0.000 0.000 0.303 17 S C -0.983 173.548 174.600 -0.115 0.000 1.132 17 S CA -0.502 57.642 58.200 -0.092 0.000 1.046 17 S CB 0.997 64.143 63.200 -0.090 0.000 1.004 17 S HN 0.382 nan 8.310 nan 0.000 0.483 18 L N 3.692 124.827 121.223 -0.147 0.000 2.367 18 L HA 0.505 4.845 4.340 0.000 0.000 0.275 18 L C -0.370 176.365 176.870 -0.224 0.000 1.129 18 L CA 0.808 55.531 54.840 -0.196 0.000 0.839 18 L CB 0.833 42.735 42.059 -0.262 0.000 1.133 18 L HN 0.594 nan 8.230 nan 0.000 0.453 19 S N 6.417 121.993 115.700 -0.207 0.000 2.496 19 S HA 0.520 4.990 4.470 0.000 0.000 0.221 19 S C -0.532 173.969 174.600 -0.165 0.000 1.260 19 S CA -0.611 57.473 58.200 -0.193 0.000 1.181 19 S CB 0.343 63.453 63.200 -0.151 0.000 1.136 19 S HN 0.383 nan 8.310 nan 0.000 0.467 20 I N 1.990 122.423 120.570 -0.228 0.000 2.577 20 I HA 0.500 4.670 4.170 0.000 0.000 0.300 20 I C 0.490 176.655 176.117 0.080 0.000 0.990 20 I CA -0.308 60.919 61.300 -0.122 0.000 1.283 20 I CB 1.127 38.980 38.000 -0.244 0.000 1.411 20 I HN 0.307 nan 8.210 nan 0.000 0.515 21 T N 3.741 118.441 114.554 0.244 0.000 2.861 21 T HA 0.267 4.617 4.350 0.000 0.000 0.287 21 T C -0.759 174.183 174.700 0.403 0.000 1.003 21 T CA -0.334 62.004 62.100 0.397 0.000 0.977 21 T CB 1.630 70.707 68.868 0.349 0.000 0.996 21 T HN 0.758 nan 8.240 nan 0.000 0.448 22 c N 4.150 122.980 118.600 0.382 0.000 2.291 22 c HA 0.586 5.156 4.570 0.000 0.000 0.322 22 c C 0.417 174.546 174.090 0.066 0.000 1.205 22 c CA -0.337 56.102 56.329 0.183 0.000 1.495 22 c CB -1.247 41.244 42.510 -0.032 0.000 2.127 22 c HN 0.901 nan 8.230 nan 0.000 0.452 23 T N 6.368 120.963 114.554 0.067 0.000 2.794 23 T HA 0.340 4.690 4.350 0.000 0.000 0.304 23 T C 0.315 175.002 174.700 -0.021 0.000 0.973 23 T CA -0.136 61.975 62.100 0.018 0.000 0.972 23 T CB 0.132 69.028 68.868 0.046 0.000 0.952 23 T HN 0.865 nan 8.240 nan 0.000 0.509 24 V N 2.103 121.957 119.914 -0.100 0.000 2.732 24 V HA 0.804 4.924 4.120 0.000 0.000 0.297 24 V C 0.088 176.057 176.094 -0.209 0.000 1.060 24 V CA -0.465 61.742 62.300 -0.154 0.000 1.038 24 V CB 1.484 33.095 31.823 -0.353 0.000 1.003 24 V HN 0.675 nan 8.190 nan 0.000 0.481 25 S N 1.871 117.492 115.700 -0.131 0.000 2.541 25 S HA 0.800 5.270 4.470 0.000 0.000 0.280 25 S C 0.563 175.145 174.600 -0.031 0.000 1.112 25 S CA 0.137 58.276 58.200 -0.101 0.000 0.925 25 S CB 1.438 64.618 63.200 -0.033 0.000 1.067 25 S HN 2.284 nan 8.310 nan 0.000 0.479 26 G N 1.473 110.250 108.800 -0.037 0.000 2.137 26 G HA2 -0.157 3.803 3.960 0.000 0.000 0.237 26 G HA3 -0.157 3.803 3.960 0.000 0.000 0.237 26 G C -0.256 174.748 174.900 0.173 0.000 1.002 26 G CA 0.632 45.758 45.100 0.042 0.000 0.702 26 G HN 1.547 nan 8.290 nan 0.000 0.515 27 F N -2.621 117.306 119.950 -0.037 0.000 2.829 27 F HA 0.705 5.232 4.527 0.000 0.000 0.319 27 F C -1.239 174.556 175.800 -0.008 0.000 1.153 27 F CA -1.933 56.056 58.000 -0.018 0.000 0.912 27 F CB 0.600 39.589 39.000 -0.019 0.000 1.292 27 F HN 0.104 nan 8.300 nan 0.000 0.447 28 L N 2.864 124.144 121.223 0.096 0.000 2.334 28 L HA 0.485 4.825 4.340 0.000 0.000 0.272 28 L C 0.775 177.657 176.870 0.020 0.000 1.020 28 L CA -1.076 53.720 54.840 -0.074 0.000 0.812 28 L CB 1.795 43.863 42.059 0.016 0.000 1.264 28 L HN 0.860 nan 8.230 nan 0.000 0.439 29 L N 2.031 123.204 121.223 -0.083 0.000 2.376 29 L HA -0.088 4.252 4.340 0.000 0.000 0.219 29 L C 1.999 178.923 176.870 0.090 0.000 1.133 29 L CA 0.913 55.765 54.840 0.019 0.000 0.816 29 L CB -0.134 41.884 42.059 -0.067 0.000 0.933 29 L HN 0.661 nan 8.230 nan 0.000 0.449 30 I N -4.926 115.686 120.570 0.071 0.000 3.578 30 I HA 0.028 4.198 4.170 0.000 0.000 0.295 30 I C 1.568 177.749 176.117 0.107 0.000 1.280 30 I CA 0.516 61.861 61.300 0.076 0.000 1.347 30 I CB -0.002 38.026 38.000 0.046 0.000 1.051 30 I HN 0.017 nan 8.210 nan 0.000 0.460 31 S N 0.586 116.380 115.700 0.156 0.000 2.497 31 S HA 0.270 4.740 4.470 0.000 0.000 0.218 31 S C 0.392 175.111 174.600 0.199 0.000 1.023 31 S CA -0.258 58.047 58.200 0.176 0.000 0.913 31 S CB 0.039 63.360 63.200 0.201 0.000 0.800 31 S HN 0.513 nan 8.310 nan 0.000 0.505 32 N N 0.094 118.947 118.700 0.254 0.000 2.494 32 N HA 0.416 5.156 4.740 0.000 0.000 0.270 32 N C -0.670 174.985 175.510 0.240 0.000 1.285 32 N CA -0.470 52.710 53.050 0.216 0.000 0.812 32 N CB 1.827 40.367 38.487 0.089 0.000 1.557 32 N HN 0.217 nan 8.380 nan 0.000 0.487 33 G N -0.314 108.603 108.800 0.195 0.000 2.488 33 G HA2 0.606 4.566 3.960 0.000 0.000 0.318 33 G HA3 0.606 4.566 3.960 0.000 0.000 0.318 33 G C -0.780 174.135 174.900 0.025 0.000 1.188 33 G CA -0.312 44.851 45.100 0.106 0.000 0.944 33 G HN 0.263 nan 8.290 nan 0.000 0.495 34 V N 0.701 120.537 119.914 -0.129 0.000 2.709 34 V HA 0.403 4.523 4.120 0.000 0.000 0.308 34 V C -0.745 175.120 176.094 -0.382 0.000 1.062 34 V CA -0.843 61.352 62.300 -0.175 0.000 0.901 34 V CB 1.762 33.492 31.823 -0.155 0.000 1.003 34 V HN 0.752 nan 8.190 nan 0.000 0.425 35 H N 1.670 120.537 119.070 -0.339 0.000 2.567 35 H HA 0.420 4.976 4.556 0.000 0.000 0.345 35 H C -1.488 173.543 175.328 -0.495 0.000 1.169 35 H CA -0.420 55.445 56.048 -0.304 0.000 1.227 35 H CB 2.045 31.734 29.762 -0.121 0.000 1.607 35 H HN 0.625 nan 8.280 nan 0.000 0.534 36 W N 1.374 122.623 121.300 -0.085 0.000 2.600 36 W HA 0.451 5.111 4.660 0.000 0.000 0.325 36 W C -0.902 175.602 176.519 -0.024 0.000 1.034 36 W CA -0.482 56.842 57.345 -0.034 0.000 1.226 36 W CB 1.573 31.003 29.460 -0.051 0.000 1.379 36 W HN 0.118 nan 8.180 nan 0.000 0.466 37 V N 4.525 124.672 119.914 0.389 0.000 2.588 37 V HA 0.577 4.697 4.120 0.000 0.000 0.304 37 V C -0.411 175.927 176.094 0.407 0.000 1.042 37 V CA -1.220 61.317 62.300 0.396 0.000 0.877 37 V CB 1.872 34.019 31.823 0.540 0.000 0.996 37 V HN 0.562 nan 8.190 nan 0.000 0.425 38 R N 3.161 123.777 120.500 0.193 0.000 2.637 38 R HA 0.750 5.090 4.340 0.000 0.000 0.291 38 R C -0.734 175.567 176.300 0.003 0.000 0.963 38 R CA -0.787 55.245 56.100 -0.115 0.000 0.901 38 R CB 1.945 31.879 30.300 -0.609 0.000 1.160 38 R HN 0.623 nan 8.270 nan 0.000 0.457 39 Q N 3.489 123.279 119.800 -0.017 0.000 2.523 39 Q HA 0.331 4.671 4.340 0.000 0.000 0.251 39 Q C -2.307 173.686 176.000 -0.012 0.000 1.033 39 Q CA -2.441 53.396 55.803 0.057 0.000 0.746 39 Q CB 1.788 30.649 28.738 0.204 0.000 1.189 39 Q HN 0.529 nan 8.270 nan 0.000 0.508 40 P HA 0.102 nan 4.420 nan 0.000 0.271 40 P C -2.585 174.729 177.300 0.023 0.000 1.218 40 P CA -1.122 61.976 63.100 -0.004 0.000 0.780 40 P CB 0.186 31.891 31.700 0.009 0.000 0.901 41 P HA -0.102 nan 4.420 nan 0.000 0.258 41 P C 0.754 178.077 177.300 0.037 0.000 1.172 41 P CA 1.188 64.312 63.100 0.041 0.000 0.762 41 P CB -0.452 31.280 31.700 0.053 0.000 0.764 42 G N 2.165 110.986 108.800 0.034 0.000 2.338 42 G HA2 -0.258 3.703 3.960 0.000 0.000 0.296 42 G HA3 -0.258 3.703 3.960 0.000 0.000 0.296 42 G C -0.156 174.760 174.900 0.026 0.000 1.040 42 G CA 0.492 45.609 45.100 0.029 0.000 1.004 42 G HN 0.643 nan 8.290 nan 0.000 0.509 43 K N -1.423 118.993 120.400 0.027 0.000 2.367 43 K HA 0.758 5.078 4.320 0.000 0.000 0.272 43 K C 0.988 177.604 176.600 0.027 0.000 1.046 43 K CA -0.119 56.184 56.287 0.027 0.000 0.895 43 K CB 0.679 33.197 32.500 0.030 0.000 1.512 43 K HN 0.488 nan 8.250 nan 0.000 0.433 44 G N 0.089 108.907 108.800 0.030 0.000 2.525 44 G HA2 0.456 4.416 3.960 0.000 0.000 0.287 44 G HA3 0.456 4.416 3.960 0.000 0.000 0.287 44 G C -0.738 174.193 174.900 0.051 0.000 1.350 44 G CA -0.675 44.444 45.100 0.031 0.000 1.039 44 G HN 0.308 nan 8.290 nan 0.000 0.513 45 L N -0.320 120.941 121.223 0.063 0.000 2.399 45 L HA 0.454 4.794 4.340 0.000 0.000 0.266 45 L C 0.261 177.216 176.870 0.142 0.000 1.114 45 L CA -0.258 54.648 54.840 0.111 0.000 0.804 45 L CB 1.453 43.586 42.059 0.122 0.000 1.146 45 L HN 0.502 nan 8.230 nan 0.000 0.451 46 E N 1.015 121.319 120.200 0.173 0.000 2.248 46 E HA 0.175 4.525 4.350 0.000 0.000 0.267 46 E C -1.857 174.914 176.600 0.285 0.000 0.877 46 E CA -0.764 55.754 56.400 0.196 0.000 0.759 46 E CB 1.942 31.718 29.700 0.127 0.000 1.182 46 E HN 0.433 nan 8.360 nan 0.000 0.418 47 W N 6.309 127.693 121.300 0.140 0.000 2.331 47 W HA 0.269 4.929 4.660 0.000 0.000 0.306 47 W C -0.208 176.420 176.519 0.182 0.000 1.162 47 W CA -0.292 57.155 57.345 0.170 0.000 1.232 47 W CB 0.528 30.071 29.460 0.139 0.000 1.235 47 W HN 0.644 nan 8.180 nan 0.000 0.479 48 L N 5.084 126.180 121.223 -0.211 0.000 2.168 48 L HA 0.402 4.742 4.340 0.000 0.000 0.203 48 L C 1.358 177.987 176.870 -0.401 0.000 1.078 48 L CA 0.962 55.694 54.840 -0.180 0.000 0.780 48 L CB -0.665 41.389 42.059 -0.009 0.000 0.939 48 L HN 0.626 nan 8.230 nan 0.000 0.451 49 G N -1.263 107.016 108.800 -0.869 0.000 2.315 49 G HA2 0.362 4.322 3.960 0.000 0.000 0.294 49 G HA3 0.362 4.322 3.960 0.000 0.000 0.294 49 G C -2.200 172.272 174.900 -0.713 0.000 1.300 49 G CA -0.135 44.493 45.100 -0.786 0.000 0.843 49 G HN -0.208 nan 8.290 nan 0.000 0.527 50 V N -0.178 119.434 119.914 -0.503 0.000 3.048 50 V HA 0.800 4.920 4.120 0.000 0.000 0.303 50 V C -1.369 174.341 176.094 -0.639 0.000 1.214 50 V CA -0.830 61.111 62.300 -0.600 0.000 0.984 50 V CB 1.888 33.176 31.823 -0.892 0.000 1.054 50 V HN 1.186 nan 8.190 nan 0.000 0.430 51 I N 5.412 125.666 120.570 -0.526 0.000 2.382 51 I HA 0.528 4.698 4.170 0.000 0.000 0.286 51 I C -0.629 175.296 176.117 -0.320 0.000 1.002 51 I CA -0.394 60.700 61.300 -0.345 0.000 1.135 51 I CB 0.903 38.837 38.000 -0.110 0.000 1.288 51 I HN 0.784 nan 8.210 nan 0.000 0.448 52 W N 4.986 126.252 121.300 -0.057 0.000 2.086 52 W HA 0.436 5.096 4.660 0.000 0.000 0.355 52 W C 1.499 178.014 176.519 -0.007 0.000 1.313 52 W CA -0.424 56.903 57.345 -0.030 0.000 1.358 52 W CB 0.602 30.051 29.460 -0.019 0.000 1.166 52 W HN 0.554 nan 8.180 nan 0.000 0.630 53 A N 0.809 123.812 122.820 0.304 0.000 2.067 53 A HA 0.022 4.342 4.320 0.000 0.000 0.219 53 A C 1.953 179.617 177.584 0.133 0.000 1.158 53 A CA 1.556 53.700 52.037 0.179 0.000 0.661 53 A CB -1.147 17.950 19.000 0.162 0.000 0.801 53 A HN 0.849 nan 8.150 nan 0.000 0.452 54 G N -2.124 106.766 108.800 0.150 0.000 2.920 54 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 54 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 54 G C 1.214 176.174 174.900 0.101 0.000 1.159 54 G CA 0.661 45.818 45.100 0.095 0.000 0.784 54 G HN 1.542 nan 8.290 nan 0.000 0.535 55 G N 0.614 109.488 108.800 0.123 0.000 2.336 55 G HA2 -0.327 3.633 3.960 0.000 0.000 0.233 55 G HA3 -0.327 3.633 3.960 0.000 0.000 0.233 55 G C 0.633 175.590 174.900 0.095 0.000 1.053 55 G CA 0.160 45.312 45.100 0.086 0.000 0.625 55 G HN 0.903 nan 8.290 nan 0.000 0.511 56 N N 1.779 120.568 118.700 0.149 0.000 2.381 56 N HA 0.443 5.183 4.740 0.000 0.000 0.241 56 N C 0.182 175.779 175.510 0.145 0.000 1.279 56 N CA 1.197 54.341 53.050 0.157 0.000 0.896 56 N CB 0.446 39.049 38.487 0.193 0.000 1.118 56 N HN 0.927 nan 8.380 nan 0.000 0.438 57 T N -2.715 111.819 114.554 -0.033 0.000 2.916 57 T HA 0.568 4.918 4.350 0.000 0.000 0.292 57 T C -0.774 173.708 174.700 -0.365 0.000 1.064 57 T CA -1.066 60.829 62.100 -0.343 0.000 1.011 57 T CB 1.157 69.699 68.868 -0.543 0.000 1.152 57 T HN 0.599 nan 8.240 nan 0.000 0.510 58 N N 0.316 118.722 118.700 -0.491 0.000 2.500 58 N HA 0.504 5.244 4.740 0.000 0.000 0.291 58 N C -1.822 173.569 175.510 -0.199 0.000 1.092 58 N CA -0.620 52.337 53.050 -0.155 0.000 0.890 58 N CB 1.448 40.077 38.487 0.236 0.000 1.466 58 N HN 0.503 nan 8.380 nan 0.000 0.507 59 Y N 0.393 120.733 120.300 0.068 0.000 2.496 59 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 59 Y C 0.536 176.506 175.900 0.117 0.000 1.140 59 Y CA -1.325 56.755 58.100 -0.032 0.000 1.166 59 Y CB 0.665 39.105 38.460 -0.032 0.000 1.249 59 Y HN 0.455 nan 8.280 nan 0.000 0.479 60 N N 0.682 119.528 118.700 0.243 0.000 2.438 60 N HA -0.045 4.695 4.740 0.000 0.000 0.267 60 N C 0.959 176.601 175.510 0.220 0.000 1.222 60 N CA 0.803 54.036 53.050 0.306 0.000 0.930 60 N CB 0.815 39.438 38.487 0.226 0.000 1.083 60 N HN 0.720 nan 8.380 nan 0.000 0.476 61 S N 3.921 119.754 115.700 0.221 0.000 2.406 61 S HA -0.353 4.117 4.470 0.000 0.000 0.242 61 S C 1.809 176.476 174.600 0.112 0.000 1.079 61 S CA 1.556 59.850 58.200 0.155 0.000 1.133 61 S CB -1.033 62.248 63.200 0.135 0.000 1.005 61 S HN 0.702 nan 8.310 nan 0.000 0.443 62 A N 2.219 125.102 122.820 0.106 0.000 1.824 62 A HA 0.100 4.420 4.320 0.000 0.000 0.215 62 A C 2.207 179.820 177.584 0.049 0.000 1.209 62 A CA 1.763 53.844 52.037 0.074 0.000 0.614 62 A CB -1.096 17.950 19.000 0.077 0.000 0.852 62 A HN 0.471 nan 8.150 nan 0.000 0.447 63 L N 0.635 121.884 121.223 0.042 0.000 2.549 63 L HA -0.116 4.224 4.340 0.000 0.000 0.229 63 L C 2.551 179.389 176.870 -0.053 0.000 1.158 63 L CA 1.699 56.537 54.840 -0.003 0.000 0.842 63 L CB -1.114 40.941 42.059 -0.005 0.000 0.952 63 L HN 0.705 nan 8.230 nan 0.000 0.452 64 M N -1.029 118.562 119.600 -0.014 0.000 2.143 64 M HA -0.263 4.217 4.480 0.000 0.000 0.258 64 M C 2.241 178.488 176.300 -0.088 0.000 1.071 64 M CA 2.386 57.659 55.300 -0.045 0.000 1.088 64 M CB -0.933 31.732 32.600 0.107 0.000 1.360 64 M HN 0.279 nan 8.290 nan 0.000 0.404 65 S N 0.348 116.024 115.700 -0.040 0.000 2.442 65 S HA -0.088 4.382 4.470 0.000 0.000 0.236 65 S C 1.768 176.322 174.600 -0.076 0.000 1.007 65 S CA 1.284 59.460 58.200 -0.039 0.000 0.965 65 S CB -0.473 62.718 63.200 -0.015 0.000 0.773 65 S HN 0.757 nan 8.310 nan 0.000 0.504 66 R N 0.522 120.956 120.500 -0.110 0.000 2.394 66 R HA 0.326 4.666 4.340 0.000 0.000 0.220 66 R C 0.561 176.743 176.300 -0.197 0.000 0.887 66 R CA 0.344 56.369 56.100 -0.125 0.000 1.034 66 R CB 0.378 30.622 30.300 -0.093 0.000 1.179 66 R HN 0.448 nan 8.270 nan 0.000 0.561 67 V N -1.240 118.496 119.914 -0.296 0.000 3.336 67 V HA 0.578 4.698 4.120 0.000 0.000 0.304 67 V C 0.135 175.881 176.094 -0.580 0.000 1.073 67 V CA -0.639 61.398 62.300 -0.439 0.000 1.074 67 V CB 1.703 33.202 31.823 -0.540 0.000 1.161 67 V HN 0.053 nan 8.190 nan 0.000 0.460 68 S N 1.434 116.810 115.700 -0.540 0.000 2.333 68 S HA 0.443 4.913 4.470 0.000 0.000 0.250 68 S C -1.152 173.401 174.600 -0.079 0.000 0.959 68 S CA -0.665 57.345 58.200 -0.316 0.000 1.037 68 S CB -0.112 62.996 63.200 -0.153 0.000 1.215 68 S HN 0.757 nan 8.310 nan 0.000 0.410 69 I N 4.355 125.049 120.570 0.207 0.000 2.428 69 I HA 0.619 4.789 4.170 0.000 0.000 0.296 69 I C 0.695 176.931 176.117 0.200 0.000 0.985 69 I CA -0.260 61.168 61.300 0.213 0.000 1.260 69 I CB 1.936 40.124 38.000 0.313 0.000 1.389 69 I HN 0.773 nan 8.210 nan 0.000 0.484 70 S N 4.918 120.723 115.700 0.174 0.000 2.903 70 S HA 0.850 5.320 4.470 0.000 0.000 0.314 70 S C -0.984 173.646 174.600 0.050 0.000 1.177 70 S CA -0.844 57.447 58.200 0.153 0.000 0.859 70 S CB 2.500 65.841 63.200 0.234 0.000 1.265 70 S HN 0.769 nan 8.310 nan 0.000 0.584 71 K N -0.487 119.917 120.400 0.007 0.000 2.675 71 K HA 0.357 4.677 4.320 0.000 0.000 0.280 71 K C -2.647 173.903 176.600 -0.082 0.000 0.993 71 K CA -0.602 55.529 56.287 -0.259 0.000 0.863 71 K CB 1.191 33.581 32.500 -0.185 0.000 1.438 71 K HN 0.546 nan 8.250 nan 0.000 0.389 72 D N 2.305 122.619 120.400 -0.143 0.000 2.462 72 D HA 0.190 4.830 4.640 0.000 0.000 0.249 72 D C -0.237 176.045 176.300 -0.031 0.000 1.117 72 D CA -0.387 53.638 54.000 0.040 0.000 0.900 72 D CB 0.775 41.700 40.800 0.209 0.000 1.039 72 D HN 0.613 nan 8.370 nan 0.000 0.516 73 N N 1.117 119.802 118.700 -0.026 0.000 2.132 73 N HA -0.200 4.540 4.740 0.000 0.000 0.191 73 N C 1.698 177.188 175.510 -0.034 0.000 1.015 73 N CA 1.566 54.593 53.050 -0.038 0.000 0.864 73 N CB 0.144 38.622 38.487 -0.014 0.000 1.006 73 N HN 0.474 nan 8.380 nan 0.000 0.430 74 S N 0.135 115.831 115.700 -0.006 0.000 2.453 74 S HA 0.033 4.503 4.470 0.000 0.000 0.231 74 S C 1.544 176.142 174.600 -0.003 0.000 1.005 74 S CA 0.674 58.872 58.200 -0.002 0.000 0.949 74 S CB 0.057 63.265 63.200 0.013 0.000 0.774 74 S HN 0.284 nan 8.310 nan 0.000 0.510 75 K N 0.565 120.969 120.400 0.007 0.000 2.354 75 K HA 0.318 4.638 4.320 0.000 0.000 0.194 75 K C -0.092 176.494 176.600 -0.023 0.000 1.038 75 K CA 0.324 56.623 56.287 0.018 0.000 1.052 75 K CB 0.356 32.908 32.500 0.086 0.000 0.861 75 K HN 0.202 nan 8.250 nan 0.000 0.535 76 S N 1.602 117.256 115.700 -0.078 0.000 3.858 76 S HA -0.137 4.333 4.470 0.000 0.000 0.356 76 S C -0.825 173.681 174.600 -0.156 0.000 1.013 76 S CA 0.543 58.654 58.200 -0.148 0.000 1.083 76 S CB -1.066 62.037 63.200 -0.162 0.000 0.883 76 S HN 0.405 nan 8.310 nan 0.000 0.475 77 Q N 0.017 119.688 119.800 -0.215 0.000 2.323 77 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 77 Q C -0.611 174.915 176.000 -0.790 0.000 1.048 77 Q CA -0.764 54.825 55.803 -0.357 0.000 0.792 77 Q CB 2.360 31.008 28.738 -0.151 0.000 1.280 77 Q HN 0.236 nan 8.270 nan 0.000 0.441 78 V N 2.852 122.441 119.914 -0.543 0.000 2.483 78 V HA 0.512 4.632 4.120 0.000 0.000 0.295 78 V C -0.925 175.000 176.094 -0.282 0.000 1.035 78 V CA -0.555 61.505 62.300 -0.399 0.000 0.896 78 V CB 0.818 32.605 31.823 -0.059 0.000 0.986 78 V HN 0.543 nan 8.190 nan 0.000 0.447 79 F N 4.697 124.779 119.950 0.220 0.000 2.449 79 F HA 0.613 5.140 4.527 0.000 0.000 0.342 79 F C -0.321 175.438 175.800 -0.068 0.000 1.127 79 F CA -1.274 56.780 58.000 0.089 0.000 0.975 79 F CB 1.590 40.605 39.000 0.024 0.000 1.146 79 F HN 0.264 nan 8.300 nan 0.000 0.444 80 L N 5.149 126.251 121.223 -0.200 0.000 2.280 80 L HA 0.557 4.897 4.340 0.000 0.000 0.287 80 L C -0.775 175.859 176.870 -0.392 0.000 1.023 80 L CA -0.352 54.107 54.840 -0.635 0.000 0.819 80 L CB 0.594 41.708 42.059 -1.575 0.000 1.212 80 L HN 0.362 nan 8.230 nan 0.000 0.420 81 K N 6.384 126.614 120.400 -0.283 0.000 2.358 81 K HA 0.515 4.835 4.320 0.000 0.000 0.260 81 K C -1.364 175.090 176.600 -0.243 0.000 0.956 81 K CA -0.320 55.832 56.287 -0.225 0.000 0.834 81 K CB 1.500 33.917 32.500 -0.139 0.000 1.102 81 K HN 0.743 nan 8.250 nan 0.000 0.431 82 M N 3.503 122.960 119.600 -0.238 0.000 2.383 82 M HA 0.358 4.838 4.480 0.000 0.000 0.325 82 M C -0.581 175.628 176.300 -0.152 0.000 1.092 82 M CA -0.945 54.232 55.300 -0.205 0.000 0.961 82 M CB 1.958 34.428 32.600 -0.217 0.000 1.672 82 M HN 0.342 nan 8.290 nan 0.000 0.438 83 K N -0.022 120.304 120.400 -0.123 0.000 2.352 83 K HA 0.720 5.040 4.320 0.000 0.000 0.240 83 K C -0.186 176.370 176.600 -0.073 0.000 1.017 83 K CA -0.921 55.311 56.287 -0.092 0.000 0.851 83 K CB 1.081 33.531 32.500 -0.082 0.000 1.261 83 K HN 0.529 nan 8.250 nan 0.000 0.451 84 S N -0.442 115.224 115.700 -0.057 0.000 3.631 84 S HA -0.147 4.323 4.470 0.000 0.000 0.366 84 S C -0.228 174.348 174.600 -0.039 0.000 0.993 84 S CA 0.178 58.352 58.200 -0.043 0.000 1.167 84 S CB -1.735 61.442 63.200 -0.037 0.000 0.909 84 S HN 0.485 nan 8.310 nan 0.000 0.478 85 L N 0.887 122.084 121.223 -0.044 0.000 2.485 85 L HA 0.289 4.629 4.340 0.000 0.000 0.275 85 L C 0.402 177.261 176.870 -0.018 0.000 1.207 85 L CA 0.659 55.479 54.840 -0.034 0.000 0.855 85 L CB 0.493 42.526 42.059 -0.042 0.000 1.114 85 L HN 0.426 nan 8.230 nan 0.000 0.485 86 Q N 0.290 120.088 119.800 -0.003 0.000 2.389 86 Q HA 0.240 4.580 4.340 0.000 0.000 0.277 86 Q C 0.742 176.753 176.000 0.019 0.000 1.082 86 Q CA -0.024 55.781 55.803 0.003 0.000 0.810 86 Q CB 1.888 30.628 28.738 0.003 0.000 1.374 86 Q HN 0.690 nan 8.270 nan 0.000 0.422 87 T N -0.090 114.475 114.554 0.018 0.000 2.656 87 T HA -0.337 4.013 4.350 0.000 0.000 0.262 87 T C 0.747 175.474 174.700 0.045 0.000 1.070 87 T CA 2.367 64.485 62.100 0.030 0.000 1.160 87 T CB -0.708 68.171 68.868 0.019 0.000 0.855 87 T HN 0.803 nan 8.240 nan 0.000 0.456 88 D N 1.945 122.368 120.400 0.039 0.000 2.220 88 D HA -0.121 4.519 4.640 0.000 0.000 0.198 88 D C 1.665 178.004 176.300 0.066 0.000 1.001 88 D CA 1.446 55.474 54.000 0.046 0.000 0.875 88 D CB -0.517 40.305 40.800 0.038 0.000 0.921 88 D HN 0.456 nan 8.370 nan 0.000 0.454 89 D N -0.163 120.285 120.400 0.081 0.000 2.384 89 D HA -0.077 4.563 4.640 0.000 0.000 0.222 89 D C 0.612 177.024 176.300 0.187 0.000 0.976 89 D CA 0.668 54.752 54.000 0.139 0.000 0.915 89 D CB -0.569 40.299 40.800 0.114 0.000 0.896 89 D HN 0.146 nan 8.370 nan 0.000 0.523 90 T N -0.138 114.494 114.554 0.130 0.000 2.853 90 T HA 0.441 4.791 4.350 0.000 0.000 0.298 90 T C -0.283 174.485 174.700 0.113 0.000 0.978 90 T CA -0.026 62.159 62.100 0.142 0.000 1.152 90 T CB 0.250 69.189 68.868 0.118 0.000 0.914 90 T HN 0.149 nan 8.240 nan 0.000 0.539 91 A N 5.649 128.540 122.820 0.118 0.000 2.489 91 A HA 0.535 4.855 4.320 0.000 0.000 0.293 91 A C -0.940 176.598 177.584 -0.077 0.000 1.004 91 A CA -0.893 51.122 52.037 -0.037 0.000 0.626 91 A CB 0.900 19.779 19.000 -0.203 0.000 1.345 91 A HN 0.688 nan 8.150 nan 0.000 0.447 92 M N 0.994 120.497 119.600 -0.162 0.000 2.211 92 M HA 0.359 4.839 4.480 0.000 0.000 0.356 92 M C -1.404 174.633 176.300 -0.437 0.000 1.216 92 M CA 0.331 55.493 55.300 -0.230 0.000 1.134 92 M CB 0.067 32.512 32.600 -0.259 0.000 1.564 92 M HN 0.623 nan 8.290 nan 0.000 0.463 93 Y N 2.832 122.986 120.300 -0.243 0.000 2.331 93 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 93 Y C -0.874 174.981 175.900 -0.075 0.000 0.992 93 Y CA -0.259 57.816 58.100 -0.042 0.000 1.121 93 Y CB 1.151 39.645 38.460 0.056 0.000 1.184 93 Y HN 0.445 nan 8.280 nan 0.000 0.469 94 Y N 1.681 122.260 120.300 0.464 0.000 2.462 94 Y HA 0.578 5.128 4.550 0.000 0.000 0.346 94 Y C -0.244 175.739 175.900 0.139 0.000 0.976 94 Y CA -1.584 56.725 58.100 0.347 0.000 1.044 94 Y CB 1.616 40.306 38.460 0.382 0.000 1.230 94 Y HN 0.690 nan 8.280 nan 0.000 0.455 95 c N 0.873 119.456 118.600 -0.028 0.000 2.455 95 c HA 1.023 5.593 4.570 0.000 0.000 0.320 95 c C -0.349 173.536 174.090 -0.343 0.000 1.226 95 c CA -0.731 55.213 56.329 -0.641 0.000 1.569 95 c CB 0.139 41.903 42.510 -1.243 0.000 2.200 95 c HN 1.045 nan 8.230 nan 0.000 0.491 96 A N 3.718 126.253 122.820 -0.475 0.000 2.414 96 A HA 0.822 5.142 4.320 0.000 0.000 0.306 96 A C -0.489 176.897 177.584 -0.331 0.000 1.054 96 A CA -0.663 51.027 52.037 -0.579 0.000 0.724 96 A CB 1.064 19.173 19.000 -1.485 0.000 1.267 96 A HN 1.019 nan 8.150 nan 0.000 0.418 97 R N 0.993 121.371 120.500 -0.204 0.000 2.389 97 R HA 0.208 4.548 4.340 0.000 0.000 0.295 97 R C -0.906 175.402 176.300 0.014 0.000 1.075 97 R CA -0.135 55.913 56.100 -0.086 0.000 1.005 97 R CB 0.419 30.618 30.300 -0.168 0.000 0.987 97 R HN 0.807 nan 8.270 nan 0.000 0.452 98 D N 3.462 123.952 120.400 0.149 0.000 2.317 98 D HA 0.081 4.721 4.640 0.000 0.000 0.252 98 D C -1.275 175.164 176.300 0.233 0.000 1.174 98 D CA -0.113 54.077 54.000 0.316 0.000 0.866 98 D CB 0.403 41.431 40.800 0.380 0.000 1.127 98 D HN 0.265 nan 8.370 nan 0.000 0.467 99 F N 4.652 124.668 119.950 0.111 0.000 2.522 99 F HA 0.556 5.084 4.527 0.000 0.000 0.324 99 F C -2.000 173.785 175.800 -0.026 0.000 1.077 99 F CA -0.992 57.013 58.000 0.009 0.000 0.944 99 F CB 1.286 40.266 39.000 -0.032 0.000 1.175 99 F HN 0.353 nan 8.300 nan 0.000 0.468 100 Y N 4.020 123.274 120.300 -1.743 0.000 2.421 100 Y HA 0.347 4.897 4.550 0.000 0.000 0.339 100 Y C -1.584 173.024 175.900 -2.154 0.000 0.996 100 Y CA -0.999 56.107 58.100 -1.658 0.000 1.046 100 Y CB 1.386 39.127 38.460 -1.198 0.000 1.226 100 Y HN 0.737 nan 8.280 nan 0.000 0.445 101 D N 3.429 122.562 120.400 -2.111 0.000 2.232 101 D HA 0.180 4.820 4.640 0.000 0.000 0.242 101 D C -0.288 175.251 176.300 -1.269 0.000 1.093 101 D CA -0.106 53.081 54.000 -1.355 0.000 0.845 101 D CB 0.786 40.923 40.800 -1.104 0.000 1.124 101 D HN 0.550 nan 8.370 nan 0.000 0.467 102 Y N 1.462 121.419 120.300 -0.571 0.000 2.516 102 Y HA 0.042 4.592 4.550 0.000 0.000 0.291 102 Y C 1.421 176.742 175.900 -0.964 0.000 1.131 102 Y CA 0.434 58.208 58.100 -0.543 0.000 1.281 102 Y CB 0.196 38.521 38.460 -0.225 0.000 1.013 102 Y HN 0.495 nan 8.280 nan 0.000 0.554 103 D N -1.339 118.703 120.400 -0.596 0.000 2.355 103 D HA 0.033 4.673 4.640 0.000 0.000 0.206 103 D C 1.527 177.584 176.300 -0.406 0.000 1.010 103 D CA 0.833 54.570 54.000 -0.437 0.000 0.875 103 D CB 0.577 41.290 40.800 -0.145 0.000 0.966 103 D HN 0.232 nan 8.370 nan 0.000 0.512 104 V N -0.149 119.485 119.914 -0.467 0.000 3.604 104 V HA 0.086 4.206 4.120 0.000 0.000 0.277 104 V C -0.253 175.882 176.094 0.068 0.000 1.399 104 V CA -0.211 62.072 62.300 -0.028 0.000 1.034 104 V CB -0.011 31.897 31.823 0.142 0.000 0.824 104 V HN 0.021 nan 8.190 nan 0.000 0.439 105 F N 0.548 120.274 119.950 -0.374 0.000 2.685 105 F HA -0.187 4.340 4.527 0.000 0.000 0.336 105 F C -0.095 175.386 175.800 -0.532 0.000 1.061 105 F CA 0.375 58.029 58.000 -0.576 0.000 1.118 105 F CB -2.334 36.585 39.000 -0.135 0.000 1.436 105 F HN 0.491 nan 8.300 nan 0.000 0.816 106 Y N -1.884 117.972 120.300 -0.739 0.000 2.562 106 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 106 Y C -0.865 174.716 175.900 -0.533 0.000 1.045 106 Y CA -2.630 55.233 58.100 -0.396 0.000 1.028 106 Y CB 0.941 39.313 38.460 -0.147 0.000 1.297 106 Y HN 0.034 nan 8.280 nan 0.000 0.463 107 Y N 1.611 121.983 120.300 0.119 0.000 2.354 107 Y HA 0.796 5.346 4.550 0.000 0.000 0.322 107 Y C 0.269 176.338 175.900 0.281 0.000 1.253 107 Y CA 0.012 58.199 58.100 0.145 0.000 1.272 107 Y CB 1.826 40.409 38.460 0.205 0.000 1.255 107 Y HN 0.997 nan 8.280 nan 0.000 0.500 108 A N 1.778 124.850 122.820 0.420 0.000 2.590 108 A HA 0.555 4.875 4.320 0.000 0.000 0.296 108 A C -1.495 176.235 177.584 0.243 0.000 1.050 108 A CA -0.862 51.387 52.037 0.354 0.000 0.697 108 A CB 0.913 20.204 19.000 0.484 0.000 1.277 108 A HN 0.708 nan 8.150 nan 0.000 0.411 109 M N 2.907 122.574 119.600 0.110 0.000 2.289 109 M HA 0.201 4.681 4.480 0.000 0.000 0.354 109 M C 0.314 176.607 176.300 -0.012 0.000 1.210 109 M CA -0.511 54.755 55.300 -0.056 0.000 1.174 109 M CB 0.607 33.082 32.600 -0.208 0.000 1.297 109 M HN 0.891 nan 8.290 nan 0.000 0.423 110 D N 1.735 122.104 120.400 -0.051 0.000 2.146 110 D HA -0.123 4.517 4.640 0.000 0.000 0.209 110 D C -0.169 175.869 176.300 -0.436 0.000 0.973 110 D CA 1.375 55.243 54.000 -0.219 0.000 0.860 110 D CB -0.208 40.416 40.800 -0.293 0.000 1.015 110 D HN 0.344 nan 8.370 nan 0.000 0.465 111 Y N -0.233 120.026 120.300 -0.069 0.000 2.434 111 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 111 Y C -0.406 175.459 175.900 -0.058 0.000 0.965 111 Y CA -1.148 56.946 58.100 -0.009 0.000 1.205 111 Y CB 0.451 38.896 38.460 -0.026 0.000 1.121 111 Y HN -0.113 nan 8.280 nan 0.000 0.507 112 W N 2.200 123.508 121.300 0.013 0.000 2.315 112 W HA 0.542 5.202 4.660 0.000 0.000 0.316 112 W C 0.873 177.442 176.519 0.084 0.000 1.211 112 W CA -0.374 56.975 57.345 0.007 0.000 1.201 112 W CB 0.958 30.358 29.460 -0.100 0.000 1.184 112 W HN 0.663 nan 8.180 nan 0.000 0.544 113 G N 1.099 110.082 108.800 0.304 0.000 2.525 113 G HA2 0.121 4.081 3.960 0.000 0.000 0.276 113 G HA3 0.121 4.081 3.960 0.000 0.000 0.276 113 G C 0.580 175.695 174.900 0.359 0.000 1.388 113 G CA -0.213 45.057 45.100 0.283 0.000 1.050 113 G HN 0.660 nan 8.290 nan 0.000 0.520 114 Q N -1.690 118.296 119.800 0.310 0.000 2.339 114 Q HA 0.402 4.742 4.340 0.000 0.000 0.205 114 Q C 1.032 177.270 176.000 0.395 0.000 0.925 114 Q CA 0.495 56.478 55.803 0.300 0.000 0.898 114 Q CB 0.160 29.013 28.738 0.192 0.000 1.013 114 Q HN 1.451 nan 8.270 nan 0.000 0.504 115 G N -0.094 108.898 108.800 0.320 0.000 2.662 115 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 115 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 115 G C -0.913 173.989 174.900 0.003 0.000 1.271 115 G CA -0.279 44.806 45.100 -0.024 0.000 0.816 115 G HN 0.221 nan 8.290 nan 0.000 0.608 116 T N -0.477 114.047 114.554 -0.050 0.000 3.237 116 T HA 0.610 4.960 4.350 0.000 0.000 0.319 116 T C 0.143 174.872 174.700 0.049 0.000 1.037 116 T CA 0.745 62.868 62.100 0.038 0.000 1.048 116 T CB 1.011 69.935 68.868 0.094 0.000 1.081 116 T HN 1.995 nan 8.240 nan 0.000 0.455 117 S N 3.733 119.457 115.700 0.041 0.000 2.531 117 S HA 0.557 5.027 4.470 0.000 0.000 0.279 117 S C -0.309 174.354 174.600 0.104 0.000 1.305 117 S CA -0.255 57.985 58.200 0.066 0.000 1.058 117 S CB 0.224 63.450 63.200 0.042 0.000 0.899 117 S HN 0.555 nan 8.310 nan 0.000 0.493 118 V N 5.374 125.385 119.914 0.161 0.000 2.482 118 V HA 0.439 4.559 4.120 0.000 0.000 0.295 118 V C 0.153 176.332 176.094 0.141 0.000 1.026 118 V CA -0.668 61.710 62.300 0.130 0.000 0.856 118 V CB 1.787 33.661 31.823 0.084 0.000 1.001 118 V HN 1.066 nan 8.190 nan 0.000 0.424 119 T N 2.090 116.717 114.554 0.122 0.000 2.795 119 T HA 0.681 5.031 4.350 0.000 0.000 0.282 119 T C -0.495 174.281 174.700 0.127 0.000 0.980 119 T CA -0.685 61.502 62.100 0.144 0.000 1.012 119 T CB 1.572 70.550 68.868 0.183 0.000 0.936 119 T HN 0.257 nan 8.240 nan 0.000 0.457 120 V N 3.314 123.294 119.914 0.110 0.000 2.277 120 V HA 0.607 4.727 4.120 0.000 0.000 0.269 120 V C 0.273 176.408 176.094 0.069 0.000 1.036 120 V CA -0.561 61.782 62.300 0.071 0.000 0.821 120 V CB 0.191 32.042 31.823 0.048 0.000 1.052 120 V HN 1.083 nan 8.190 nan 0.000 0.462 121 S N 2.799 118.542 115.700 0.072 0.000 2.549 121 S HA 0.503 4.973 4.470 0.000 0.000 0.280 121 S C 0.592 175.147 174.600 -0.075 0.000 1.109 121 S CA 0.036 58.249 58.200 0.022 0.000 0.905 121 S CB 2.215 65.497 63.200 0.137 0.000 1.081 121 S HN 0.788 nan 8.310 nan 0.000 0.477 122 S N 2.293 117.918 115.700 -0.125 0.000 2.583 122 S HA 0.545 5.015 4.470 0.000 0.000 0.239 122 S C 0.418 174.874 174.600 -0.239 0.000 0.966 122 S CA -0.220 57.894 58.200 -0.144 0.000 0.973 122 S CB -0.020 63.123 63.200 -0.095 0.000 0.794 122 S HN 0.977 nan 8.310 nan 0.000 0.463 123 A N 1.593 124.148 122.820 -0.442 0.000 2.309 123 A HA 0.669 4.989 4.320 0.000 0.000 0.298 123 A C 0.083 177.281 177.584 -0.643 0.000 1.165 123 A CA -0.699 50.967 52.037 -0.618 0.000 0.821 123 A CB 0.663 19.114 19.000 -0.915 0.000 1.102 123 A HN 0.446 nan 8.150 nan 0.000 0.500 124 K N 1.141 121.334 120.400 -0.345 0.000 2.154 124 K HA 0.344 4.664 4.320 0.000 0.000 0.264 124 K C -0.090 176.450 176.600 -0.099 0.000 1.008 124 K CA -0.087 56.091 56.287 -0.182 0.000 0.937 124 K CB 0.554 33.002 32.500 -0.086 0.000 1.002 124 K HN 0.577 nan 8.250 nan 0.000 0.469 125 T N 3.158 117.746 114.554 0.055 0.000 2.708 125 T HA 0.025 4.375 4.350 0.000 0.000 0.271 125 T C -0.363 174.457 174.700 0.201 0.000 0.985 125 T CA 0.457 62.693 62.100 0.226 0.000 1.229 125 T CB -0.707 68.253 68.868 0.153 0.000 0.934 125 T HN 0.662 nan 8.240 nan 0.000 0.522 126 T N 2.791 117.531 114.554 0.309 0.000 2.848 126 T HA 0.569 4.919 4.350 0.000 0.000 0.285 126 T C -2.970 171.954 174.700 0.372 0.000 0.995 126 T CA -2.414 59.834 62.100 0.247 0.000 0.970 126 T CB 2.198 71.157 68.868 0.151 0.000 0.976 126 T HN 0.149 nan 8.240 nan 0.000 0.441 127 P HA 0.255 nan 4.420 nan 0.000 0.269 127 P C -2.629 174.811 177.300 0.234 0.000 1.215 127 P CA -1.339 61.982 63.100 0.368 0.000 0.780 127 P CB -0.202 31.616 31.700 0.198 0.000 0.898 128 P HA 0.077 nan 4.420 nan 0.000 0.285 128 P C -0.265 177.049 177.300 0.024 0.000 1.259 128 P CA -0.151 63.033 63.100 0.140 0.000 0.794 128 P CB 0.597 32.346 31.700 0.080 0.000 0.940 129 S N 1.909 117.598 115.700 -0.019 0.000 2.513 129 S HA 0.389 4.859 4.470 0.000 0.000 0.276 129 S C 0.031 174.418 174.600 -0.355 0.000 1.254 129 S CA -0.673 57.407 58.200 -0.200 0.000 1.053 129 S CB 0.523 63.609 63.200 -0.191 0.000 0.958 129 S HN 0.249 nan 8.310 nan 0.000 0.491 130 V N 4.405 124.067 119.914 -0.420 0.000 2.334 130 V HA 0.341 4.461 4.120 0.000 0.000 0.281 130 V C -1.313 174.535 176.094 -0.409 0.000 1.016 130 V CA -0.710 61.391 62.300 -0.333 0.000 0.832 130 V CB -0.031 31.685 31.823 -0.179 0.000 0.999 130 V HN 0.879 nan 8.190 nan 0.000 0.439 131 Y N 6.772 127.088 120.300 0.026 0.000 2.328 131 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 131 Y C -1.966 173.955 175.900 0.036 0.000 1.008 131 Y CA -3.143 54.975 58.100 0.031 0.000 1.129 131 Y CB 1.260 39.742 38.460 0.038 0.000 1.185 131 Y HN 0.417 nan 8.280 nan 0.000 0.476 132 P HA 0.205 nan 4.420 nan 0.000 0.279 132 P C -0.960 176.434 177.300 0.157 0.000 1.239 132 P CA -0.150 63.032 63.100 0.137 0.000 0.789 132 P CB 1.558 33.329 31.700 0.119 0.000 0.933 133 L N 2.249 123.565 121.223 0.154 0.000 2.316 133 L HA 0.633 4.973 4.340 0.000 0.000 0.280 133 L C 0.386 177.305 176.870 0.082 0.000 1.006 133 L CA -0.699 54.215 54.840 0.123 0.000 0.836 133 L CB 1.541 43.675 42.059 0.125 0.000 1.221 133 L HN 0.404 nan 8.230 nan 0.000 0.418 134 A N 4.108 126.978 122.820 0.083 0.000 2.356 134 A HA 0.791 5.111 4.320 0.000 0.000 0.323 134 A C -1.747 175.869 177.584 0.053 0.000 1.119 134 A CA -1.284 50.785 52.037 0.055 0.000 0.790 134 A CB 1.018 20.169 19.000 0.253 0.000 1.273 134 A HN 0.612 nan 8.150 nan 0.000 0.452 135 P HA -0.071 nan 4.420 nan 0.000 0.215 135 P C 1.348 178.694 177.300 0.077 0.000 1.163 135 P CA 2.665 65.791 63.100 0.043 0.000 0.894 135 P CB 0.147 31.886 31.700 0.064 0.000 0.791 136 G N -1.994 106.880 108.800 0.124 0.000 3.444 136 G HA2 -0.279 3.681 3.960 0.000 0.000 0.222 136 G HA3 -0.279 3.681 3.960 0.000 0.000 0.222 136 G C 0.463 175.408 174.900 0.076 0.000 1.358 136 G CA 0.411 45.569 45.100 0.095 0.000 0.880 136 G HN 0.442 nan 8.290 nan 0.000 0.555 137 S N 1.976 117.712 115.700 0.060 0.000 2.835 137 S HA 0.654 5.124 4.470 0.000 0.000 0.286 137 S C 0.440 175.072 174.600 0.053 0.000 1.194 137 S CA 0.423 58.651 58.200 0.047 0.000 1.031 137 S CB 1.296 64.514 63.200 0.031 0.000 1.216 137 S HN 1.542 nan 8.310 nan 0.000 0.502 138 A N 2.361 125.219 122.820 0.064 0.000 2.897 138 A HA 0.489 4.809 4.320 0.000 0.000 0.287 138 A C 1.478 179.091 177.584 0.047 0.000 1.748 138 A CA -0.158 51.921 52.037 0.069 0.000 1.397 138 A CB -0.651 18.396 19.000 0.078 0.000 1.049 138 A HN 0.871 nan 8.150 nan 0.000 0.592 139 A N 1.553 124.397 122.820 0.040 0.000 2.119 139 A HA 0.043 4.363 4.320 0.000 0.000 0.217 139 A C 1.271 178.872 177.584 0.028 0.000 1.153 139 A CA 1.019 53.073 52.037 0.028 0.000 0.692 139 A CB -0.434 18.578 19.000 0.021 0.000 0.799 139 A HN 0.938 nan 8.150 nan 0.000 0.458 140 Q N -1.899 117.924 119.800 0.037 0.000 2.481 140 Q HA -0.220 4.120 4.340 0.000 0.000 0.258 140 Q C 1.017 177.034 176.000 0.028 0.000 0.961 140 Q CA 0.713 56.538 55.803 0.037 0.000 1.121 140 Q CB -2.542 26.215 28.738 0.032 0.000 1.503 140 Q HN 0.697 nan 8.270 nan 0.000 0.544 141 T N -0.227 114.341 114.554 0.024 0.000 2.544 141 T HA -0.179 4.171 4.350 0.000 0.000 0.264 141 T C 0.807 175.517 174.700 0.015 0.000 1.096 141 T CA 1.953 64.063 62.100 0.016 0.000 1.181 141 T CB -0.083 68.792 68.868 0.011 0.000 0.864 141 T HN 0.464 nan 8.240 nan 0.000 0.415 142 N N -1.424 117.286 118.700 0.017 0.000 2.774 142 N HA 0.308 5.048 4.740 0.000 0.000 0.264 142 N C 0.816 176.339 175.510 0.021 0.000 1.415 142 N CA 0.146 53.205 53.050 0.015 0.000 0.815 142 N CB 1.390 39.882 38.487 0.008 0.000 1.514 142 N HN 0.052 nan 8.380 nan 0.000 0.523 143 S N -0.260 115.451 115.700 0.019 0.000 2.528 143 S HA -0.036 4.434 4.470 0.000 0.000 0.244 143 S C 0.405 175.019 174.600 0.022 0.000 0.982 143 S CA 0.859 59.074 58.200 0.024 0.000 0.953 143 S CB -0.223 62.989 63.200 0.019 0.000 0.754 143 S HN 0.397 nan 8.310 nan 0.000 0.529 144 M N 2.766 122.373 119.600 0.011 0.000 2.289 144 M HA 0.440 4.920 4.480 0.000 0.000 0.354 144 M C -0.393 175.897 176.300 -0.016 0.000 1.210 144 M CA -1.477 53.820 55.300 -0.005 0.000 1.174 144 M CB 0.330 32.921 32.600 -0.015 0.000 1.297 144 M HN 0.104 nan 8.290 nan 0.000 0.423 145 V N 3.940 123.847 119.914 -0.011 0.000 2.686 145 V HA 0.444 4.564 4.120 0.000 0.000 0.295 145 V C -0.067 175.942 176.094 -0.141 0.000 1.055 145 V CA 0.399 62.672 62.300 -0.046 0.000 1.050 145 V CB 1.319 33.148 31.823 0.010 0.000 0.984 145 V HN 0.861 nan 8.190 nan 0.000 0.482 146 T N 8.304 122.755 114.554 -0.172 0.000 2.786 146 T HA 0.553 4.903 4.350 0.000 0.000 0.283 146 T C -0.760 173.778 174.700 -0.271 0.000 0.992 146 T CA -0.424 61.552 62.100 -0.206 0.000 0.954 146 T CB 0.997 69.791 68.868 -0.124 0.000 0.934 146 T HN 0.413 nan 8.240 nan 0.000 0.440 147 L N 2.352 123.365 121.223 -0.349 0.000 2.358 147 L HA 0.919 5.259 4.340 0.000 0.000 0.268 147 L C 0.851 177.657 176.870 -0.106 0.000 1.032 147 L CA -0.426 54.243 54.840 -0.286 0.000 0.805 147 L CB 1.110 42.968 42.059 -0.333 0.000 1.253 147 L HN 0.827 nan 8.230 nan 0.000 0.452 148 G N -0.895 107.995 108.800 0.150 0.000 2.766 148 G HA2 0.572 4.532 3.960 0.000 0.000 0.288 148 G HA3 0.572 4.532 3.960 0.000 0.000 0.288 148 G C -1.917 173.262 174.900 0.464 0.000 1.408 148 G CA -0.366 44.939 45.100 0.341 0.000 0.852 148 G HN 0.636 nan 8.290 nan 0.000 0.487 149 c N 0.448 119.277 118.600 0.383 0.000 2.817 149 c HA 0.569 5.139 4.570 0.000 0.000 0.385 149 c C -0.867 173.324 174.090 0.168 0.000 1.050 149 c CA -0.754 55.684 56.329 0.182 0.000 1.245 149 c CB 0.009 42.485 42.510 -0.056 0.000 1.706 149 c HN 0.839 nan 8.230 nan 0.000 0.488 150 L N 6.370 127.692 121.223 0.166 0.000 2.305 150 L HA 0.689 5.029 4.340 0.000 0.000 0.281 150 L C -0.356 176.604 176.870 0.149 0.000 1.085 150 L CA 0.332 55.284 54.840 0.186 0.000 0.813 150 L CB 1.453 43.657 42.059 0.242 0.000 1.157 150 L HN 0.513 nan 8.230 nan 0.000 0.436 151 V N 6.103 126.111 119.914 0.157 0.000 2.239 151 V HA 0.352 4.472 4.120 0.000 0.000 0.267 151 V C 0.355 176.585 176.094 0.226 0.000 1.056 151 V CA -0.745 61.643 62.300 0.147 0.000 0.830 151 V CB 0.432 32.335 31.823 0.132 0.000 1.090 151 V HN 0.699 nan 8.190 nan 0.000 0.459 152 K N 2.244 122.755 120.400 0.185 0.000 2.126 152 K HA 0.459 4.779 4.320 0.000 0.000 0.257 152 K C 1.118 177.803 176.600 0.142 0.000 1.007 152 K CA 0.178 56.574 56.287 0.181 0.000 0.928 152 K CB 1.090 33.760 32.500 0.282 0.000 1.013 152 K HN 0.863 nan 8.250 nan 0.000 0.473 153 G N 3.203 112.036 108.800 0.055 0.000 2.098 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 153 G C -0.374 174.558 174.900 0.053 0.000 0.785 153 G CA 1.060 46.160 45.100 -0.001 0.000 1.123 153 G HN 0.573 nan 8.290 nan 0.000 0.375 154 Y N -1.017 119.313 120.300 0.049 0.000 2.654 154 Y HA 0.901 5.451 4.550 0.000 0.000 0.327 154 Y C -0.374 175.638 175.900 0.186 0.000 1.122 154 Y CA -3.012 55.108 58.100 0.033 0.000 1.227 154 Y CB 1.362 39.663 38.460 -0.265 0.000 1.370 154 Y HN 0.469 nan 8.280 nan 0.000 0.528 155 F N 1.560 121.721 119.950 0.352 0.000 2.686 155 F HA 0.489 5.016 4.527 0.000 0.000 0.315 155 F C -3.219 172.859 175.800 0.464 0.000 1.088 155 F CA -2.055 56.148 58.000 0.339 0.000 1.034 155 F CB 1.644 40.698 39.000 0.090 0.000 1.280 155 F HN 0.457 nan 8.300 nan 0.000 0.463 156 P HA 0.289 nan 4.420 nan 0.000 0.321 156 P C -0.874 176.532 177.300 0.177 0.000 1.304 156 P CA -0.202 62.705 63.100 -0.322 0.000 0.759 156 P CB 1.386 32.948 31.700 -0.230 0.000 1.385 157 E N 0.007 120.197 120.200 -0.016 0.000 2.345 157 E HA 0.323 4.673 4.350 0.000 0.000 0.259 157 E C -1.743 174.877 176.600 0.033 0.000 1.117 157 E CA -1.061 55.340 56.400 0.000 0.000 0.913 157 E CB 0.043 29.585 29.700 -0.264 0.000 1.057 157 E HN 0.450 nan 8.360 nan 0.000 0.432 158 P HA 0.325 nan 4.420 nan 0.000 0.290 158 P C -0.818 176.408 177.300 -0.122 0.000 1.307 158 P CA -0.586 62.479 63.100 -0.057 0.000 0.948 158 P CB 1.560 33.228 31.700 -0.054 0.000 1.312 159 V N -2.966 116.778 119.914 -0.283 0.000 3.093 159 V HA 0.786 4.906 4.120 0.000 0.000 0.320 159 V C -0.190 175.802 176.094 -0.170 0.000 1.093 159 V CA -0.565 61.523 62.300 -0.354 0.000 1.016 159 V CB 1.267 32.650 31.823 -0.734 0.000 1.096 159 V HN 0.551 nan 8.190 nan 0.000 0.452 160 T N 1.441 115.914 114.554 -0.135 0.000 3.068 160 T HA 0.475 4.825 4.350 0.000 0.000 0.364 160 T C -0.442 174.203 174.700 -0.092 0.000 1.161 160 T CA -0.198 61.850 62.100 -0.085 0.000 1.155 160 T CB 0.790 69.621 68.868 -0.061 0.000 1.060 160 T HN 0.644 nan 8.240 nan 0.000 0.513 161 V N 3.473 123.341 119.914 -0.077 0.000 2.649 161 V HA 0.649 4.769 4.120 0.000 0.000 0.292 161 V C 0.555 176.610 176.094 -0.066 0.000 1.055 161 V CA -0.138 62.101 62.300 -0.102 0.000 1.023 161 V CB 1.439 33.238 31.823 -0.040 0.000 0.992 161 V HN 0.872 nan 8.190 nan 0.000 0.480 162 T N 2.339 116.791 114.554 -0.170 0.000 2.889 162 T HA 0.468 4.818 4.350 0.000 0.000 0.315 162 T C -1.644 172.904 174.700 -0.253 0.000 1.291 162 T CA -0.509 61.558 62.100 -0.054 0.000 1.028 162 T CB 1.340 70.180 68.868 -0.045 0.000 1.235 162 T HN 0.567 nan 8.240 nan 0.000 0.491 163 W N 1.346 122.632 121.300 -0.022 0.000 2.632 163 W HA 0.479 5.139 4.660 0.000 0.000 0.328 163 W C 0.382 176.897 176.519 -0.008 0.000 1.044 163 W CA -0.594 56.743 57.345 -0.013 0.000 1.225 163 W CB 0.415 29.863 29.460 -0.020 0.000 1.396 163 W HN 0.779 nan 8.180 nan 0.000 0.499 164 N N 1.404 120.198 118.700 0.158 0.000 2.701 164 N HA -0.285 4.455 4.740 0.000 0.000 0.250 164 N C 0.386 175.935 175.510 0.065 0.000 1.046 164 N CA 1.604 54.718 53.050 0.106 0.000 0.733 164 N CB -1.363 37.204 38.487 0.134 0.000 0.973 164 N HN 0.510 nan 8.380 nan 0.000 0.541 165 S N -4.293 111.426 115.700 0.031 0.000 3.358 165 S HA -0.188 4.282 4.470 0.000 0.000 0.309 165 S C 1.503 176.120 174.600 0.028 0.000 1.247 165 S CA 1.636 59.844 58.200 0.014 0.000 0.961 165 S CB -1.657 61.548 63.200 0.008 0.000 1.074 165 S HN 1.655 nan 8.310 nan 0.000 0.625 166 G N -0.792 108.042 108.800 0.056 0.000 2.284 166 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 166 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 166 G C 0.852 175.783 174.900 0.051 0.000 0.998 166 G CA 0.589 45.720 45.100 0.051 0.000 0.651 166 G HN 0.714 nan 8.290 nan 0.000 0.489 167 S N -0.055 115.679 115.700 0.057 0.000 2.359 167 S HA 0.017 4.487 4.470 0.000 0.000 0.223 167 S C 1.004 175.634 174.600 0.049 0.000 1.039 167 S CA 1.176 59.405 58.200 0.049 0.000 1.042 167 S CB -0.135 63.098 63.200 0.055 0.000 0.915 167 S HN 0.376 nan 8.310 nan 0.000 0.439 168 L N 1.526 122.795 121.223 0.078 0.000 2.319 168 L HA 0.267 4.607 4.340 0.000 0.000 0.280 168 L C 1.055 177.940 176.870 0.025 0.000 1.099 168 L CA 0.185 55.052 54.840 0.045 0.000 0.828 168 L CB 1.354 43.448 42.059 0.059 0.000 1.150 168 L HN 0.233 nan 8.230 nan 0.000 0.442 169 S N -1.339 114.344 115.700 -0.027 0.000 2.918 169 S HA 0.073 4.543 4.470 0.000 0.000 0.264 169 S C 0.459 174.997 174.600 -0.104 0.000 1.078 169 S CA 0.170 58.340 58.200 -0.049 0.000 0.918 169 S CB -0.069 63.111 63.200 -0.032 0.000 0.882 169 S HN 0.496 nan 8.310 nan 0.000 0.466 170 S N 2.395 118.037 115.700 -0.097 0.000 2.589 170 S HA 0.469 4.939 4.470 0.000 0.000 0.306 170 S C 1.056 175.554 174.600 -0.171 0.000 1.221 170 S CA 0.114 58.245 58.200 -0.114 0.000 1.159 170 S CB -0.745 62.408 63.200 -0.078 0.000 0.990 170 S HN 1.798 nan 8.310 nan 0.000 0.514 171 G N 2.044 110.704 108.800 -0.234 0.000 2.370 171 G HA2 -0.191 3.769 3.960 0.000 0.000 0.295 171 G HA3 -0.191 3.769 3.960 0.000 0.000 0.295 171 G C 0.186 174.865 174.900 -0.369 0.000 1.045 171 G CA -0.048 44.848 45.100 -0.340 0.000 1.199 171 G HN 0.991 nan 8.290 nan 0.000 0.513 172 V N 2.605 122.274 119.914 -0.409 0.000 3.649 172 V HA 0.079 4.199 4.120 0.000 0.000 0.275 172 V C 1.554 177.489 176.094 -0.264 0.000 1.281 172 V CA 0.201 62.286 62.300 -0.358 0.000 1.143 172 V CB -0.605 31.103 31.823 -0.192 0.000 0.892 172 V HN 0.744 nan 8.190 nan 0.000 0.441 173 H N 1.473 120.392 119.070 -0.252 0.000 1.682 173 H HA -0.145 4.411 4.556 0.000 0.000 0.294 173 H C 0.292 175.322 175.328 -0.496 0.000 0.712 173 H CA 1.209 57.015 56.048 -0.403 0.000 1.049 173 H CB -0.588 28.920 29.762 -0.423 0.000 1.389 173 H HN 0.270 nan 8.280 nan 0.000 0.232 174 T N 5.976 120.328 114.554 -0.338 0.000 2.912 174 T HA 0.303 4.653 4.350 0.000 0.000 0.326 174 T C 0.485 175.028 174.700 -0.262 0.000 1.080 174 T CA -0.651 61.331 62.100 -0.197 0.000 1.000 174 T CB 0.144 69.006 68.868 -0.010 0.000 1.008 174 T HN 0.178 nan 8.240 nan 0.000 0.473 175 F N 3.943 123.952 119.950 0.099 0.000 2.480 175 F HA 0.335 4.862 4.527 -0.000 0.000 0.319 175 F C -1.227 174.608 175.800 0.058 0.000 1.230 175 F CA -1.851 56.192 58.000 0.071 0.000 1.285 175 F CB -0.200 38.837 39.000 0.061 0.000 1.208 175 F HN 0.292 nan 8.300 nan 0.000 0.579 176 P HA 0.268 nan 4.420 nan 0.000 0.277 176 P C -1.046 176.332 177.300 0.130 0.000 1.240 176 P CA -0.423 62.754 63.100 0.129 0.000 0.798 176 P CB 0.897 32.654 31.700 0.095 0.000 0.979 177 A N 2.080 124.947 122.820 0.079 0.000 2.406 177 A HA 0.464 4.784 4.320 0.000 0.000 0.243 177 A C 0.517 178.156 177.584 0.092 0.000 1.082 177 A CA -0.171 51.919 52.037 0.088 0.000 0.786 177 A CB -0.091 18.915 19.000 0.010 0.000 1.029 177 A HN 0.499 nan 8.150 nan 0.000 0.495 178 V N -1.167 118.822 119.914 0.125 0.000 3.181 178 V HA 0.773 4.893 4.120 0.000 0.000 0.314 178 V C -0.593 175.599 176.094 0.163 0.000 1.173 178 V CA -0.887 61.485 62.300 0.120 0.000 1.052 178 V CB 1.711 33.574 31.823 0.066 0.000 1.123 178 V HN 0.731 nan 8.190 nan 0.000 0.454 179 L N 2.098 123.376 121.223 0.093 0.000 2.679 179 L HA 0.525 4.865 4.340 0.000 0.000 0.238 179 L C -0.033 176.818 176.870 -0.032 0.000 1.330 179 L CA -0.109 54.735 54.840 0.006 0.000 0.935 179 L CB 0.155 42.228 42.059 0.023 0.000 1.243 179 L HN 1.034 nan 8.230 nan 0.000 0.484 180 Q N 1.012 120.792 119.800 -0.034 0.000 2.314 180 Q HA 0.470 4.810 4.340 0.000 0.000 0.258 180 Q C 1.120 177.089 176.000 -0.052 0.000 0.954 180 Q CA 1.378 57.163 55.803 -0.030 0.000 0.890 180 Q CB 1.046 29.774 28.738 -0.016 0.000 1.210 180 Q HN 0.600 nan 8.270 nan 0.000 0.410 181 S N 3.164 118.840 115.700 -0.040 0.000 4.155 181 S HA -0.297 4.173 4.470 0.000 0.000 0.552 181 S C 0.147 174.709 174.600 -0.065 0.000 1.869 181 S CA 1.673 59.847 58.200 -0.045 0.000 4.246 181 S CB -1.758 61.417 63.200 -0.041 0.000 0.245 181 S HN 0.933 nan 8.310 nan 0.000 0.461 182 D N 1.088 121.437 120.400 -0.086 0.000 2.563 182 D HA 0.398 5.038 4.640 0.000 0.000 0.256 182 D C -0.577 175.635 176.300 -0.147 0.000 1.400 182 D CA 0.146 54.081 54.000 -0.108 0.000 0.800 182 D CB 0.579 41.324 40.800 -0.091 0.000 1.145 182 D HN 0.315 nan 8.370 nan 0.000 0.501 183 L N -0.036 121.074 121.223 -0.188 0.000 2.309 183 L HA 0.420 4.760 4.340 0.000 0.000 0.261 183 L C -0.941 175.668 176.870 -0.434 0.000 1.021 183 L CA -1.063 53.624 54.840 -0.255 0.000 0.823 183 L CB 1.218 43.213 42.059 -0.108 0.000 1.366 183 L HN -0.183 nan 8.230 nan 0.000 0.423 184 Y N 0.113 120.150 120.300 -0.439 0.000 2.383 184 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 184 Y C 0.711 176.198 175.900 -0.688 0.000 0.986 184 Y CA -0.732 56.998 58.100 -0.616 0.000 1.175 184 Y CB 1.051 38.989 38.460 -0.870 0.000 1.152 184 Y HN 0.486 nan 8.280 nan 0.000 0.511 185 T N 4.114 118.607 114.554 -0.101 0.000 2.929 185 T HA 0.798 5.148 4.350 0.000 0.000 0.284 185 T C -0.822 173.949 174.700 0.118 0.000 1.014 185 T CA -0.651 61.455 62.100 0.011 0.000 1.051 185 T CB 1.230 70.126 68.868 0.046 0.000 1.028 185 T HN 0.716 nan 8.240 nan 0.000 0.485 186 L N 1.434 122.780 121.223 0.205 0.000 2.600 186 L HA 0.812 5.152 4.340 0.000 0.000 0.257 186 L C -1.494 175.509 176.870 0.221 0.000 1.048 186 L CA -0.643 54.330 54.840 0.223 0.000 0.869 186 L CB 1.878 44.104 42.059 0.278 0.000 1.482 186 L HN 1.024 nan 8.230 nan 0.000 0.408 187 S N 0.523 116.383 115.700 0.267 0.000 2.625 187 S HA 0.807 5.277 4.470 0.000 0.000 0.271 187 S C -1.102 173.743 174.600 0.408 0.000 1.161 187 S CA -0.583 57.797 58.200 0.299 0.000 0.820 187 S CB 1.569 64.924 63.200 0.257 0.000 1.137 187 S HN 0.846 nan 8.310 nan 0.000 0.470 188 S N 0.548 116.500 115.700 0.420 0.000 2.533 188 S HA 0.782 5.252 4.470 0.000 0.000 0.271 188 S C -1.509 173.413 174.600 0.538 0.000 1.143 188 S CA -0.329 58.133 58.200 0.437 0.000 0.891 188 S CB 1.229 64.712 63.200 0.471 0.000 1.105 188 S HN 1.539 nan 8.310 nan 0.000 0.468 189 S N 2.398 118.239 115.700 0.236 0.000 2.547 189 S HA 0.776 5.247 4.470 0.000 0.000 0.281 189 S C -1.062 173.241 174.600 -0.494 0.000 1.118 189 S CA -0.736 57.418 58.200 -0.076 0.000 0.947 189 S CB 1.365 64.608 63.200 0.072 0.000 1.053 189 S HN 1.025 nan 8.310 nan 0.000 0.482 190 V N 2.289 121.570 119.914 -1.056 0.000 2.581 190 V HA 0.745 4.865 4.120 0.000 0.000 0.303 190 V C -0.553 175.226 176.094 -0.526 0.000 1.041 190 V CA -0.081 61.668 62.300 -0.918 0.000 0.907 190 V CB 2.157 33.173 31.823 -1.344 0.000 0.994 190 V HN 1.119 nan 8.190 nan 0.000 0.442 191 T N 5.772 120.139 114.554 -0.312 0.000 2.823 191 T HA 0.707 5.057 4.350 0.000 0.000 0.279 191 T C -0.498 174.105 174.700 -0.161 0.000 0.998 191 T CA -0.266 61.714 62.100 -0.200 0.000 0.994 191 T CB 1.391 70.196 68.868 -0.105 0.000 0.960 191 T HN 0.943 nan 8.240 nan 0.000 0.448 192 V N 1.277 121.114 119.914 -0.128 0.000 3.167 192 V HA 0.834 4.954 4.120 0.000 0.000 0.310 192 V C -3.187 172.899 176.094 -0.013 0.000 1.207 192 V CA -3.280 58.983 62.300 -0.062 0.000 1.059 192 V CB 1.772 33.571 31.823 -0.041 0.000 1.079 192 V HN 0.502 nan 8.190 nan 0.000 0.446 193 P HA 0.420 nan 4.420 nan 0.000 0.282 193 P C 0.467 177.819 177.300 0.087 0.000 1.249 193 P CA -0.188 62.937 63.100 0.042 0.000 0.806 193 P CB 1.368 33.089 31.700 0.035 0.000 0.984 194 S N 0.024 115.776 115.700 0.088 0.000 2.465 194 S HA -0.091 4.379 4.470 0.000 0.000 0.241 194 S C 0.905 175.570 174.600 0.108 0.000 1.000 194 S CA 1.208 59.483 58.200 0.125 0.000 0.964 194 S CB -0.633 62.624 63.200 0.094 0.000 0.763 194 S HN 0.424 nan 8.310 nan 0.000 0.512 195 S N 1.140 116.887 115.700 0.078 0.000 2.704 195 S HA 0.328 4.798 4.470 0.000 0.000 0.241 195 S C 0.556 175.198 174.600 0.071 0.000 1.264 195 S CA -0.350 57.886 58.200 0.060 0.000 1.236 195 S CB 0.084 63.308 63.200 0.040 0.000 0.928 195 S HN 0.433 nan 8.310 nan 0.000 0.492 196 T N -0.945 113.676 114.554 0.112 0.000 3.245 196 T HA 0.108 4.458 4.350 0.000 0.000 0.261 196 T C -0.793 174.042 174.700 0.224 0.000 0.842 196 T CA -0.368 61.813 62.100 0.134 0.000 0.858 196 T CB 0.251 69.193 68.868 0.124 0.000 1.262 196 T HN 0.565 nan 8.240 nan 0.000 0.587 197 W N 2.622 123.934 121.300 0.020 0.000 2.957 197 W HA 0.547 5.207 4.660 -0.000 0.000 0.336 197 W C -2.842 173.691 176.519 0.024 0.000 1.087 197 W CA -1.918 55.444 57.345 0.028 0.000 1.235 197 W CB 1.822 31.302 29.460 0.033 0.000 1.399 197 W HN -0.189 nan 8.180 nan 0.000 0.480 198 P HA -0.058 nan 4.420 nan 0.000 0.242 198 P C 1.365 178.490 177.300 -0.292 0.000 1.197 198 P CA 1.064 63.651 63.100 -0.854 0.000 0.765 198 P CB 0.459 31.649 31.700 -0.850 0.000 0.936 199 S N -0.380 115.246 115.700 -0.123 0.000 2.393 199 S HA -0.184 4.286 4.470 0.000 0.000 0.235 199 S C 0.971 175.567 174.600 -0.007 0.000 1.061 199 S CA 1.509 59.685 58.200 -0.041 0.000 1.129 199 S CB -0.602 62.602 63.200 0.007 0.000 1.011 199 S HN 0.295 nan 8.310 nan 0.000 0.436 200 E N 0.625 120.855 120.200 0.051 0.000 2.232 200 E HA 0.485 4.835 4.350 0.000 0.000 0.264 200 E C -0.580 176.102 176.600 0.137 0.000 0.973 200 E CA -0.436 56.013 56.400 0.081 0.000 0.849 200 E CB 0.653 30.411 29.700 0.096 0.000 1.198 200 E HN 0.037 nan 8.360 nan 0.000 0.407 201 T N 0.626 115.258 114.554 0.130 0.000 2.806 201 T HA 0.369 4.719 4.350 0.000 0.000 0.290 201 T C -0.143 174.686 174.700 0.214 0.000 0.966 201 T CA -0.482 61.722 62.100 0.175 0.000 1.060 201 T CB 0.649 69.586 68.868 0.115 0.000 0.927 201 T HN 0.080 nan 8.240 nan 0.000 0.485 202 V N 4.580 124.672 119.914 0.297 0.000 2.350 202 V HA 0.391 4.511 4.120 0.000 0.000 0.285 202 V C 0.259 176.512 176.094 0.265 0.000 1.014 202 V CA -0.706 61.765 62.300 0.285 0.000 0.831 202 V CB 1.473 33.464 31.823 0.281 0.000 1.000 202 V HN 0.990 nan 8.190 nan 0.000 0.433 203 T N 3.357 118.023 114.554 0.187 0.000 2.895 203 T HA 0.366 4.716 4.350 0.000 0.000 0.283 203 T C -0.377 174.252 174.700 -0.119 0.000 1.014 203 T CA -0.368 61.765 62.100 0.055 0.000 1.037 203 T CB 1.644 70.525 68.868 0.022 0.000 1.006 203 T HN 0.736 nan 8.240 nan 0.000 0.468 204 c N 3.923 122.330 118.600 -0.322 0.000 2.303 204 c HA 0.617 5.187 4.570 0.000 0.000 0.326 204 c C -0.501 173.335 174.090 -0.425 0.000 1.285 204 c CA -0.780 55.120 56.329 -0.714 0.000 1.675 204 c CB -1.410 40.651 42.510 -0.749 0.000 2.289 204 c HN 0.971 nan 8.230 nan 0.000 0.512 205 N N 3.872 122.321 118.700 -0.418 0.000 2.399 205 N HA 0.596 5.336 4.740 0.000 0.000 0.280 205 N C -1.462 173.914 175.510 -0.222 0.000 1.008 205 N CA -0.650 52.256 53.050 -0.240 0.000 0.894 205 N CB 1.910 40.300 38.487 -0.162 0.000 1.273 205 N HN 0.391 nan 8.380 nan 0.000 0.486 206 V N 1.295 121.107 119.914 -0.170 0.000 2.305 206 V HA 0.633 4.753 4.120 0.000 0.000 0.275 206 V C -0.260 175.772 176.094 -0.104 0.000 1.020 206 V CA -0.801 61.409 62.300 -0.149 0.000 0.811 206 V CB 0.841 32.571 31.823 -0.155 0.000 1.031 206 V HN 0.845 nan 8.190 nan 0.000 0.439 207 A N 3.095 125.863 122.820 -0.088 0.000 2.290 207 A HA 0.610 4.930 4.320 0.000 0.000 0.310 207 A C -0.164 177.410 177.584 -0.017 0.000 1.202 207 A CA -0.340 51.668 52.037 -0.048 0.000 0.837 207 A CB 0.168 19.140 19.000 -0.046 0.000 1.139 207 A HN 0.987 nan 8.150 nan 0.000 0.509 208 H N 4.643 123.639 119.070 -0.125 0.000 2.541 208 H HA 0.286 4.843 4.556 0.000 0.000 0.246 208 H C -2.209 173.075 175.328 -0.074 0.000 1.341 208 H CA -2.057 53.905 56.048 -0.143 0.000 1.469 208 H CB 1.161 30.825 29.762 -0.163 0.000 1.472 208 H HN 0.425 nan 8.280 nan 0.000 0.503 209 P HA -0.281 nan 4.420 nan 0.000 0.219 209 P C 1.484 178.644 177.300 -0.234 0.000 1.158 209 P CA 2.410 65.431 63.100 -0.130 0.000 0.895 209 P CB 0.158 31.823 31.700 -0.058 0.000 0.792 210 A N -0.637 121.965 122.820 -0.363 0.000 2.032 210 A HA -0.174 4.146 4.320 0.000 0.000 0.221 210 A C 1.815 179.205 177.584 -0.323 0.000 1.165 210 A CA 2.257 54.110 52.037 -0.306 0.000 0.645 210 A CB -1.174 17.718 19.000 -0.179 0.000 0.807 210 A HN 0.388 nan 8.150 nan 0.000 0.453 211 S N -2.514 112.876 115.700 -0.517 0.000 2.809 211 S HA 0.362 4.832 4.470 0.000 0.000 0.248 211 S C 0.425 174.939 174.600 -0.144 0.000 1.071 211 S CA 0.502 58.561 58.200 -0.235 0.000 1.059 211 S CB -0.124 62.998 63.200 -0.130 0.000 0.923 211 S HN 0.508 nan 8.310 nan 0.000 0.516 212 S N 2.079 117.692 115.700 -0.145 0.000 3.256 212 S HA -0.178 4.292 4.470 0.000 0.000 0.386 212 S C 0.667 175.237 174.600 -0.050 0.000 1.056 212 S CA 1.376 59.527 58.200 -0.082 0.000 1.087 212 S CB -2.099 61.068 63.200 -0.055 0.000 0.890 212 S HN 1.040 nan 8.310 nan 0.000 0.496 213 T N -0.623 113.907 114.554 -0.041 0.000 2.902 213 T HA 0.659 5.009 4.350 0.000 0.000 0.283 213 T C -0.487 174.208 174.700 -0.007 0.000 1.009 213 T CA -0.871 61.224 62.100 -0.008 0.000 1.051 213 T CB 2.193 71.076 68.868 0.026 0.000 0.999 213 T HN 0.281 nan 8.240 nan 0.000 0.474 214 K N 2.292 122.681 120.400 -0.019 0.000 2.740 214 K HA 0.475 4.795 4.320 0.000 0.000 0.246 214 K C -1.672 174.903 176.600 -0.042 0.000 1.021 214 K CA -0.619 55.649 56.287 -0.033 0.000 1.021 214 K CB 1.246 33.725 32.500 -0.035 0.000 1.233 214 K HN 0.544 nan 8.250 nan 0.000 0.497 215 V N 3.312 123.193 119.914 -0.055 0.000 2.509 215 V HA 0.346 4.466 4.120 0.000 0.000 0.284 215 V C -0.208 175.833 176.094 -0.088 0.000 1.047 215 V CA -0.477 61.783 62.300 -0.066 0.000 0.952 215 V CB 1.519 33.296 31.823 -0.077 0.000 0.988 215 V HN 0.732 nan 8.190 nan 0.000 0.469 216 D N 3.261 123.614 120.400 -0.079 0.000 2.340 216 D HA 0.653 5.293 4.640 0.000 0.000 0.240 216 D C -0.589 175.661 176.300 -0.083 0.000 1.001 216 D CA -0.671 53.273 54.000 -0.092 0.000 0.888 216 D CB 2.461 43.222 40.800 -0.065 0.000 1.310 216 D HN 0.366 nan 8.370 nan 0.000 0.474 217 K N 0.903 121.246 120.400 -0.096 0.000 2.656 217 K HA 0.127 4.447 4.320 0.000 0.000 0.253 217 K C -0.959 175.619 176.600 -0.037 0.000 1.002 217 K CA -0.696 55.555 56.287 -0.060 0.000 0.880 217 K CB 1.361 33.814 32.500 -0.078 0.000 1.232 217 K HN 0.186 nan 8.250 nan 0.000 0.456 218 K N 4.859 125.267 120.400 0.015 0.000 2.322 218 K HA 0.175 4.495 4.320 0.000 0.000 0.283 218 K C -0.449 176.220 176.600 0.116 0.000 1.042 218 K CA -0.464 55.864 56.287 0.067 0.000 0.958 218 K CB 0.625 33.168 32.500 0.073 0.000 0.984 218 K HN 0.621 nan 8.250 nan 0.000 0.473 219 I N 6.476 127.157 120.570 0.184 0.000 2.308 219 I HA 0.055 4.225 4.170 0.000 0.000 0.293 219 I C -0.511 175.848 176.117 0.404 0.000 1.078 219 I CA -0.535 60.917 61.300 0.253 0.000 1.292 219 I CB 0.533 38.674 38.000 0.236 0.000 1.423 219 I HN 0.390 nan 8.210 nan 0.000 0.493 220 V N 7.306 127.405 119.914 0.309 0.000 2.863 220 V HA 0.761 4.881 4.120 0.000 0.000 0.307 220 V C -2.191 174.136 176.094 0.390 0.000 1.061 220 V CA -1.274 61.192 62.300 0.277 0.000 1.024 220 V CB 0.614 32.518 31.823 0.134 0.000 1.049 220 V HN 0.717 nan 8.190 nan 0.000 0.471 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.202 63.100 0.170 0.000 0.800 221 P CB 0.000 31.438 31.700 -0.436 0.000 0.726