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 2hln_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 L N 1.807 123.024 121.223 -0.010 0.000 2.375 4 L HA 0.693 5.032 4.340 -0.000 0.000 0.268 4 L C -1.753 175.108 176.870 -0.016 0.000 1.058 4 L CA -1.482 53.350 54.840 -0.014 0.000 0.803 4 L CB 0.216 42.266 42.059 -0.015 0.000 1.212 4 L HN 0.441 nan 8.230 nan 0.000 0.451 5 P HA 0.145 nan 4.420 nan 0.000 0.272 5 P C -1.202 176.084 177.300 -0.022 0.000 1.240 5 P CA -0.333 62.755 63.100 -0.021 0.000 0.791 5 P CB 0.382 32.067 31.700 -0.025 0.000 0.978 6 N N 1.560 120.248 118.700 -0.021 0.000 2.469 6 N HA 0.289 5.029 4.740 -0.000 0.000 0.253 6 N C -0.753 174.742 175.510 -0.025 0.000 0.970 6 N CA -0.170 52.867 53.050 -0.021 0.000 0.940 6 N CB 0.414 38.891 38.487 -0.017 0.000 1.128 6 N HN 0.213 nan 8.380 nan 0.000 0.503 7 I N 2.195 122.748 120.570 -0.030 0.000 2.404 7 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 7 I C 0.000 176.096 176.117 -0.035 0.000 0.992 7 I CA -0.909 60.369 61.300 -0.036 0.000 1.149 7 I CB 1.630 39.603 38.000 -0.045 0.000 1.315 7 I HN 0.027 nan 8.210 nan 0.000 0.446 8 V N 7.178 127.068 119.914 -0.039 0.000 2.357 8 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 8 V C 0.292 176.355 176.094 -0.051 0.000 1.018 8 V CA -0.551 61.726 62.300 -0.039 0.000 0.841 8 V CB 1.796 33.599 31.823 -0.034 0.000 0.991 8 V HN 0.417 nan 8.190 nan 0.000 0.437 9 I N 6.164 126.706 120.570 -0.047 0.000 2.291 9 I HA 0.267 4.436 4.170 -0.000 0.000 0.290 9 I C -0.744 175.341 176.117 -0.054 0.000 1.050 9 I CA -0.446 60.822 61.300 -0.055 0.000 1.245 9 I CB 1.097 39.072 38.000 -0.042 0.000 1.405 9 I HN 0.364 nan 8.210 nan 0.000 0.478 10 L N 6.783 127.962 121.223 -0.073 0.000 2.260 10 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 10 L C 0.531 177.368 176.870 -0.056 0.000 1.057 10 L CA 0.125 54.927 54.840 -0.063 0.000 0.811 10 L CB 1.104 43.117 42.059 -0.077 0.000 1.184 10 L HN 0.601 nan 8.230 nan 0.000 0.429 11 A N 1.808 124.608 122.820 -0.033 0.000 2.301 11 A HA 0.617 4.937 4.320 -0.000 0.000 0.312 11 A C 0.777 178.351 177.584 -0.016 0.000 1.182 11 A CA 0.117 52.140 52.037 -0.023 0.000 0.826 11 A CB 0.449 19.438 19.000 -0.020 0.000 1.134 11 A HN 0.826 nan 8.150 nan 0.000 0.501 12 T N -0.952 113.595 114.554 -0.012 0.000 3.043 12 T HA 0.540 4.890 4.350 -0.000 0.000 0.272 12 T C 0.870 175.525 174.700 -0.074 0.000 0.990 12 T CA 0.840 62.925 62.100 -0.026 0.000 0.897 12 T CB -0.280 68.599 68.868 0.019 0.000 1.111 12 T HN 2.514 nan 8.240 nan 0.000 0.529 13 G N -0.283 108.481 108.800 -0.061 0.000 2.409 13 G HA2 0.453 4.413 3.960 -0.000 0.000 0.421 13 G HA3 0.453 4.413 3.960 -0.000 0.000 0.421 13 G C 0.013 174.872 174.900 -0.068 0.000 1.259 13 G CA -0.229 44.832 45.100 -0.065 0.000 1.011 13 G HN 1.929 nan 8.290 nan 0.000 0.497 14 G N -2.945 105.821 108.800 -0.056 0.000 2.462 14 G HA2 0.382 4.341 3.960 -0.000 0.000 0.685 14 G HA3 0.382 4.341 3.960 -0.000 0.000 0.685 14 G C 0.626 175.522 174.900 -0.006 0.000 1.295 14 G CA 0.929 46.011 45.100 -0.032 0.000 0.941 14 G HN 2.175 nan 8.290 nan 0.000 0.554 15 T N -0.435 114.126 114.554 0.012 0.000 3.129 15 T HA 0.110 4.459 4.350 -0.000 0.000 0.251 15 T C 2.436 177.148 174.700 0.020 0.000 1.117 15 T CA 1.480 63.590 62.100 0.016 0.000 1.034 15 T CB -0.373 68.508 68.868 0.023 0.000 0.968 15 T HN 0.869 nan 8.240 nan 0.000 0.526 16 I N 1.601 122.185 120.570 0.024 0.000 2.454 16 I HA 0.194 4.364 4.170 -0.000 0.000 0.254 16 I C 1.011 177.138 176.117 0.016 0.000 1.156 16 I CA 0.283 61.598 61.300 0.025 0.000 1.433 16 I CB -0.501 37.518 38.000 0.031 0.000 1.082 16 I HN 0.257 nan 8.210 nan 0.000 0.432 36 V N -0.266 119.644 119.914 -0.007 0.000 3.590 36 V HA 0.213 4.333 4.120 -0.000 0.000 0.265 36 V C 1.477 177.569 176.094 -0.005 0.000 1.239 36 V CA 1.302 63.598 62.300 -0.006 0.000 1.117 36 V CB 0.135 31.951 31.823 -0.011 0.000 0.818 36 V HN 0.631 nan 8.190 nan 0.000 0.451 37 E N -0.034 120.164 120.200 -0.004 0.000 2.481 37 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 37 E C 1.848 178.447 176.600 -0.001 0.000 1.047 37 E CA 0.975 57.373 56.400 -0.003 0.000 0.867 37 E CB 0.114 29.812 29.700 -0.004 0.000 0.858 37 E HN 0.592 nan 8.360 nan 0.000 0.513 38 T N 1.051 115.605 114.554 0.000 0.000 3.067 38 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 38 T C 2.030 176.732 174.700 0.005 0.000 1.105 38 T CA 0.059 62.160 62.100 0.002 0.000 1.104 38 T CB 0.133 69.002 68.868 0.001 0.000 0.925 38 T HN 0.083 nan 8.240 nan 0.000 0.498 39 L N 0.616 121.843 121.223 0.005 0.000 2.093 39 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 39 L C 2.307 179.185 176.870 0.014 0.000 1.085 39 L CA 1.225 56.071 54.840 0.010 0.000 0.755 39 L CB -0.641 41.424 42.059 0.010 0.000 0.904 39 L HN 0.269 nan 8.230 nan 0.000 0.435 40 I N -0.555 120.021 120.570 0.010 0.000 2.361 40 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 40 I C 2.534 178.659 176.117 0.014 0.000 1.133 40 I CA 0.947 62.255 61.300 0.013 0.000 1.413 40 I CB -0.336 37.668 38.000 0.007 0.000 1.073 40 I HN 0.375 nan 8.210 nan 0.000 0.424 41 Q N 0.636 120.442 119.800 0.010 0.000 2.187 41 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 41 Q C 2.394 178.400 176.000 0.009 0.000 0.957 41 Q CA 1.429 57.237 55.803 0.008 0.000 0.857 41 Q CB -0.204 28.537 28.738 0.005 0.000 0.929 41 Q HN 0.549 nan 8.270 nan 0.000 0.453 42 A N 0.429 123.255 122.820 0.011 0.000 1.975 42 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 42 A C 1.087 178.679 177.584 0.014 0.000 1.170 42 A CA 0.467 52.511 52.037 0.010 0.000 0.656 42 A CB 0.474 19.480 19.000 0.010 0.000 0.821 42 A HN 0.113 nan 8.150 nan 0.000 0.449 43 V N 1.634 121.562 119.914 0.024 0.000 2.266 43 V HA 0.219 4.339 4.120 -0.000 0.000 0.266 43 V C -2.012 174.110 176.094 0.047 0.000 1.036 43 V CA -0.851 61.471 62.300 0.038 0.000 0.828 43 V CB 1.204 33.064 31.823 0.062 0.000 1.081 43 V HN 0.317 nan 8.190 nan 0.000 0.449 44 P HA 0.026 nan 4.420 nan 0.000 0.245 44 P C 0.760 178.094 177.300 0.056 0.000 1.212 44 P CA 0.526 63.647 63.100 0.035 0.000 0.774 44 P CB 0.639 32.351 31.700 0.020 0.000 0.999 45 E N -0.233 120.017 120.200 0.083 0.000 2.427 45 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 45 E C 1.847 178.592 176.600 0.242 0.000 1.028 45 E CA 0.371 56.858 56.400 0.145 0.000 0.864 45 E CB -0.806 28.944 29.700 0.083 0.000 0.813 45 E HN 0.275 nan 8.360 nan 0.000 0.514 46 L N 0.464 121.789 121.223 0.170 0.000 2.291 46 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 46 L C 1.836 178.726 176.870 0.033 0.000 1.120 46 L CA 0.878 55.768 54.840 0.083 0.000 0.799 46 L CB -0.205 41.884 42.059 0.049 0.000 0.925 46 L HN 0.087 nan 8.230 nan 0.000 0.446 47 K N -0.145 120.282 120.400 0.045 0.000 2.147 47 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 47 K C 1.965 178.577 176.600 0.020 0.000 1.049 47 K CA 1.881 58.183 56.287 0.024 0.000 0.936 47 K CB -0.319 32.196 32.500 0.025 0.000 0.722 47 K HN 0.426 nan 8.250 nan 0.000 0.446 48 T N -1.245 113.332 114.554 0.038 0.000 3.148 48 T HA 0.102 4.452 4.350 -0.000 0.000 0.253 48 T C 1.680 176.382 174.700 0.002 0.000 1.134 48 T CA 0.309 62.427 62.100 0.031 0.000 1.051 48 T CB -0.040 68.864 68.868 0.059 0.000 0.959 48 T HN 0.039 nan 8.240 nan 0.000 0.525 49 L N 0.189 121.395 121.223 -0.028 0.000 2.189 49 L HA 0.615 4.955 4.340 -0.000 0.000 0.199 49 L C 1.337 178.170 176.870 -0.062 0.000 1.074 49 L CA 0.540 55.329 54.840 -0.084 0.000 0.783 49 L CB -0.216 41.733 42.059 -0.185 0.000 0.955 49 L HN 0.481 nan 8.230 nan 0.000 0.460 50 A N -1.271 121.520 122.820 -0.049 0.000 2.511 50 A HA 0.438 4.758 4.320 -0.000 0.000 0.293 50 A C -1.489 176.079 177.584 -0.027 0.000 1.098 50 A CA -0.721 51.294 52.037 -0.038 0.000 0.643 50 A CB 0.623 19.595 19.000 -0.047 0.000 1.302 50 A HN 0.056 nan 8.150 nan 0.000 0.446 51 N N 1.194 119.881 118.700 -0.023 0.000 2.415 51 N HA 0.390 5.130 4.740 -0.000 0.000 0.246 51 N C -0.847 174.651 175.510 -0.020 0.000 1.078 51 N CA 0.305 53.344 53.050 -0.017 0.000 0.942 51 N CB 0.415 38.893 38.487 -0.014 0.000 1.140 51 N HN 0.521 nan 8.380 nan 0.000 0.501 52 I N 2.098 122.657 120.570 -0.018 0.000 2.353 52 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 52 I C 0.382 176.489 176.117 -0.017 0.000 0.992 52 I CA -0.387 60.901 61.300 -0.020 0.000 1.268 52 I CB 0.876 38.865 38.000 -0.019 0.000 1.387 52 I HN 0.076 nan 8.210 nan 0.000 0.478 53 K N 4.895 125.283 120.400 -0.020 0.000 2.502 53 K HA 0.491 4.810 4.320 -0.000 0.000 0.254 53 K C -0.161 176.426 176.600 -0.020 0.000 0.947 53 K CA -0.520 55.757 56.287 -0.017 0.000 0.834 53 K CB 2.256 34.746 32.500 -0.017 0.000 1.112 53 K HN 0.776 nan 8.250 nan 0.000 0.427 54 G N 1.672 110.461 108.800 -0.017 0.000 2.451 54 G HA2 0.374 4.334 3.960 -0.000 0.000 0.303 54 G HA3 0.374 4.334 3.960 -0.000 0.000 0.303 54 G C -1.002 173.887 174.900 -0.018 0.000 1.166 54 G CA -0.123 44.965 45.100 -0.019 0.000 0.884 54 G HN 0.621 nan 8.290 nan 0.000 0.514 55 E N -0.060 120.128 120.200 -0.021 0.000 2.343 55 E HA 0.217 4.567 4.350 -0.000 0.000 0.286 55 E C -1.350 175.239 176.600 -0.019 0.000 0.915 55 E CA -0.649 55.740 56.400 -0.018 0.000 0.784 55 E CB 1.736 31.425 29.700 -0.019 0.000 1.251 55 E HN 0.329 nan 8.360 nan 0.000 0.407 56 Q N 3.401 123.192 119.800 -0.015 0.000 2.337 56 Q HA 0.254 4.594 4.340 -0.000 0.000 0.255 56 Q C -0.326 175.666 176.000 -0.013 0.000 0.997 56 Q CA 0.044 55.839 55.803 -0.015 0.000 0.925 56 Q CB 1.514 30.245 28.738 -0.013 0.000 1.212 56 Q HN 0.518 nan 8.270 nan 0.000 0.436 57 V N 2.433 122.339 119.914 -0.013 0.000 2.492 57 V HA 0.411 4.531 4.120 -0.000 0.000 0.241 57 V C 0.475 176.563 176.094 -0.010 0.000 1.041 57 V CA 1.194 63.489 62.300 -0.009 0.000 1.057 57 V CB -0.119 31.700 31.823 -0.006 0.000 0.711 57 V HN 0.785 nan 8.190 nan 0.000 0.468 58 A N -1.203 121.609 122.820 -0.013 0.000 2.583 58 A HA 0.745 5.064 4.320 -0.000 0.000 0.289 58 A C -0.248 177.321 177.584 -0.026 0.000 1.151 58 A CA 0.275 52.301 52.037 -0.019 0.000 0.695 58 A CB 1.689 20.677 19.000 -0.020 0.000 1.290 58 A HN -0.004 nan 8.150 nan 0.000 0.419 59 S N 0.307 115.990 115.700 -0.029 0.000 2.694 59 S HA 0.448 4.918 4.470 -0.000 0.000 0.232 59 S C -0.391 174.188 174.600 -0.036 0.000 1.017 59 S CA -0.177 58.005 58.200 -0.031 0.000 1.139 59 S CB -1.100 62.087 63.200 -0.022 0.000 1.247 59 S HN 0.981 nan 8.310 nan 0.000 0.452 60 I N -1.222 119.318 120.570 -0.051 0.000 2.910 60 I HA 0.922 5.092 4.170 -0.000 0.000 0.310 60 I C 0.561 176.631 176.117 -0.077 0.000 1.043 60 I CA -1.393 59.876 61.300 -0.053 0.000 1.053 60 I CB 1.226 39.199 38.000 -0.045 0.000 1.242 60 I HN 0.184 nan 8.210 nan 0.000 0.452 61 G N 1.334 110.097 108.800 -0.061 0.000 2.527 61 G HA2 0.252 4.212 3.960 -0.000 0.000 0.248 61 G HA3 0.252 4.212 3.960 -0.000 0.000 0.248 61 G C 0.931 175.779 174.900 -0.087 0.000 1.231 61 G CA 0.045 45.105 45.100 -0.066 0.000 0.838 61 G HN 0.942 nan 8.290 nan 0.000 0.570 62 S N 0.393 116.029 115.700 -0.107 0.000 2.419 62 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 62 S C 1.848 176.455 174.600 0.012 0.000 1.019 62 S CA 1.613 59.764 58.200 -0.083 0.000 0.982 62 S CB -0.154 63.053 63.200 0.012 0.000 0.789 62 S HN 0.771 nan 8.310 nan 0.000 0.490 63 E N 2.094 122.297 120.200 0.005 0.000 2.338 63 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 63 E C 0.759 177.359 176.600 -0.000 0.000 1.007 63 E CA 0.897 57.303 56.400 0.010 0.000 0.849 63 E CB -0.612 29.089 29.700 0.002 0.000 0.774 63 E HN 0.566 nan 8.360 nan 0.000 0.506 64 N N 0.309 119.002 118.700 -0.012 0.000 2.205 64 N HA 0.074 4.814 4.740 -0.000 0.000 0.201 64 N C 0.056 175.556 175.510 -0.016 0.000 1.128 64 N CA -0.201 52.840 53.050 -0.015 0.000 0.867 64 N CB 0.085 38.559 38.487 -0.021 0.000 0.996 64 N HN 0.169 nan 8.380 nan 0.000 0.503 65 M N 2.096 121.691 119.600 -0.008 0.000 2.269 65 M HA 0.007 4.486 4.480 -0.000 0.000 0.350 65 M C 0.393 176.690 176.300 -0.004 0.000 1.429 65 M CA 0.072 55.375 55.300 0.005 0.000 1.063 65 M CB 0.104 32.748 32.600 0.073 0.000 1.841 65 M HN 0.134 nan 8.290 nan 0.000 0.455 66 T N 0.911 115.450 114.554 -0.025 0.000 2.938 66 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 66 T C 0.817 175.466 174.700 -0.085 0.000 1.028 66 T CA -0.383 61.693 62.100 -0.041 0.000 1.005 66 T CB 1.266 70.115 68.868 -0.031 0.000 1.157 66 T HN 0.617 nan 8.240 nan 0.000 0.550 67 S N -0.336 115.313 115.700 -0.085 0.000 2.447 67 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 67 S C 1.207 175.727 174.600 -0.133 0.000 1.006 67 S CA 1.309 59.429 58.200 -0.133 0.000 0.957 67 S CB -0.910 62.255 63.200 -0.057 0.000 0.773 67 S HN 0.684 nan 8.310 nan 0.000 0.507 68 D N 0.871 121.225 120.400 -0.076 0.000 2.123 68 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 68 D C 2.027 178.288 176.300 -0.064 0.000 0.976 68 D CA 1.019 54.988 54.000 -0.052 0.000 0.831 68 D CB -0.512 40.272 40.800 -0.027 0.000 0.974 68 D HN 0.319 nan 8.370 nan 0.000 0.469 69 V N 1.052 120.924 119.914 -0.070 0.000 2.515 69 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 69 V C 2.506 178.547 176.094 -0.088 0.000 1.058 69 V CA 0.877 63.144 62.300 -0.056 0.000 1.064 69 V CB -0.406 31.397 31.823 -0.033 0.000 0.675 69 V HN 0.202 nan 8.190 nan 0.000 0.461 70 L N -0.818 120.285 121.223 -0.199 0.000 2.141 70 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 70 L C 2.360 179.062 176.870 -0.280 0.000 1.094 70 L CA 1.276 55.891 54.840 -0.374 0.000 0.763 70 L CB -0.426 41.099 42.059 -0.891 0.000 0.908 70 L HN 0.316 nan 8.230 nan 0.000 0.437 71 L N -0.843 120.278 121.223 -0.171 0.000 2.027 71 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 71 L C 2.635 179.522 176.870 0.028 0.000 1.074 71 L CA 1.494 56.339 54.840 0.008 0.000 0.745 71 L CB -0.800 41.273 42.059 0.023 0.000 0.898 71 L HN 0.229 nan 8.230 nan 0.000 0.433 72 T N 0.267 114.820 114.554 -0.002 0.000 2.708 72 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 72 T C 1.811 176.522 174.700 0.019 0.000 1.037 72 T CA 1.445 63.550 62.100 0.008 0.000 1.146 72 T CB -0.295 68.571 68.868 -0.003 0.000 0.865 72 T HN 0.106 nan 8.240 nan 0.000 0.435 73 L N 1.080 122.313 121.223 0.016 0.000 2.017 73 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 73 L C 2.651 179.559 176.870 0.063 0.000 1.073 73 L CA 1.934 56.795 54.840 0.035 0.000 0.745 73 L CB -1.067 41.023 42.059 0.051 0.000 0.894 73 L HN 0.197 nan 8.230 nan 0.000 0.432 74 S N -0.924 114.841 115.700 0.107 0.000 2.368 74 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 74 S C 2.053 176.710 174.600 0.094 0.000 1.030 74 S CA 1.641 59.932 58.200 0.152 0.000 0.999 74 S CB -0.218 63.157 63.200 0.291 0.000 0.844 74 S HN 0.535 nan 8.310 nan 0.000 0.459 75 K N 0.243 120.689 120.400 0.077 0.000 2.097 75 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 75 K C 2.436 179.056 176.600 0.033 0.000 1.049 75 K CA 1.295 57.612 56.287 0.051 0.000 0.933 75 K CB -0.189 32.337 32.500 0.043 0.000 0.717 75 K HN 0.129 nan 8.250 nan 0.000 0.442 76 R N 1.276 121.793 120.500 0.028 0.000 2.092 76 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 76 R C 1.881 178.187 176.300 0.010 0.000 1.119 76 R CA 1.147 57.256 56.100 0.014 0.000 0.970 76 R CB -0.651 29.654 30.300 0.007 0.000 0.864 76 R HN -0.035 nan 8.270 nan 0.000 0.440 77 V N 1.423 121.348 119.914 0.017 0.000 2.295 77 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 77 V C 1.678 177.780 176.094 0.014 0.000 1.049 77 V CA 2.135 64.441 62.300 0.010 0.000 1.024 77 V CB -0.632 31.204 31.823 0.022 0.000 0.648 77 V HN 0.373 nan 8.190 nan 0.000 0.447 78 N N -0.210 118.504 118.700 0.025 0.000 2.309 78 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 78 N C 1.851 177.369 175.510 0.013 0.000 1.018 78 N CA 1.264 54.326 53.050 0.020 0.000 0.876 78 N CB -0.176 38.326 38.487 0.025 0.000 0.972 78 N HN 0.667 nan 8.380 nan 0.000 0.434 79 E N 0.418 120.625 120.200 0.011 0.000 2.076 79 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 79 E C 1.819 178.420 176.600 0.002 0.000 0.979 79 E CA 0.388 56.792 56.400 0.007 0.000 0.807 79 E CB 0.074 29.778 29.700 0.007 0.000 0.761 79 E HN 0.234 nan 8.360 nan 0.000 0.454 80 L N 0.675 121.898 121.223 -0.001 0.000 2.109 80 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 80 L C 2.394 179.261 176.870 -0.006 0.000 1.086 80 L CA 0.664 55.500 54.840 -0.006 0.000 0.760 80 L CB -0.176 41.876 42.059 -0.012 0.000 0.910 80 L HN 0.235 nan 8.230 nan 0.000 0.437 81 L N -0.538 120.683 121.223 -0.003 0.000 2.465 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 81 L C 2.558 179.427 176.870 -0.001 0.000 1.145 81 L CA 0.455 55.294 54.840 -0.002 0.000 0.834 81 L CB -0.546 41.514 42.059 0.003 0.000 0.944 81 L HN 0.216 nan 8.230 nan 0.000 0.451 82 A N -0.117 122.703 122.820 0.000 0.000 2.072 82 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 82 A C 1.296 178.879 177.584 -0.002 0.000 1.156 82 A CA 0.148 52.185 52.037 0.000 0.000 0.701 82 A CB -0.094 18.907 19.000 0.002 0.000 0.816 82 A HN 0.257 nan 8.150 nan 0.000 0.458 83 R N -0.188 120.310 120.500 -0.003 0.000 2.679 83 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 83 R C 0.692 176.989 176.300 -0.005 0.000 1.076 83 R CA 0.249 56.347 56.100 -0.004 0.000 1.160 83 R CB 0.443 30.740 30.300 -0.005 0.000 1.054 83 R HN 0.238 nan 8.270 nan 0.000 0.507 84 S N 0.798 116.495 115.700 -0.005 0.000 2.478 84 S HA -0.080 4.390 4.470 -0.000 0.000 0.222 84 S C 0.638 175.234 174.600 -0.007 0.000 1.008 84 S CA 0.653 58.849 58.200 -0.006 0.000 0.928 84 S CB 0.068 63.265 63.200 -0.005 0.000 0.781 84 S HN 0.706 nan 8.310 nan 0.000 0.518 85 D N 1.238 121.634 120.400 -0.007 0.000 2.370 85 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 85 D C -0.215 176.078 176.300 -0.011 0.000 1.143 85 D CA 0.001 53.996 54.000 -0.009 0.000 0.834 85 D CB -0.127 40.668 40.800 -0.008 0.000 0.944 85 D HN 0.075 nan 8.370 nan 0.000 0.504 86 V N 1.060 120.968 119.914 -0.011 0.000 2.524 86 V HA 0.149 4.269 4.120 -0.000 0.000 0.297 86 V C -0.129 175.957 176.094 -0.013 0.000 1.035 86 V CA -0.674 61.618 62.300 -0.014 0.000 0.867 86 V CB 2.059 33.873 31.823 -0.014 0.000 1.004 86 V HN -0.118 nan 8.190 nan 0.000 0.426 87 D N 3.051 123.442 120.400 -0.016 0.000 2.323 87 D HA 0.257 4.897 4.640 -0.000 0.000 0.218 87 D C 0.902 177.193 176.300 -0.015 0.000 0.973 87 D CA 1.226 55.217 54.000 -0.014 0.000 0.890 87 D CB 1.084 41.875 40.800 -0.015 0.000 1.011 87 D HN 0.696 nan 8.370 nan 0.000 0.499 88 G N -0.406 108.382 108.800 -0.021 0.000 2.704 88 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 88 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 88 G C -1.641 173.237 174.900 -0.036 0.000 1.421 88 G CA -0.389 44.696 45.100 -0.025 0.000 0.870 88 G HN -0.071 nan 8.290 nan 0.000 0.492 89 V N 0.624 120.510 119.914 -0.046 0.000 2.487 89 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 89 V C -0.398 175.633 176.094 -0.104 0.000 1.028 89 V CA -0.685 61.573 62.300 -0.071 0.000 0.860 89 V CB 1.723 33.501 31.823 -0.074 0.000 0.991 89 V HN 0.595 nan 8.190 nan 0.000 0.427 90 V N 6.556 126.402 119.914 -0.113 0.000 2.357 90 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 90 V C -0.174 175.808 176.094 -0.186 0.000 1.018 90 V CA -0.348 61.871 62.300 -0.136 0.000 0.841 90 V CB 1.613 33.384 31.823 -0.087 0.000 0.991 90 V HN 0.676 nan 8.190 nan 0.000 0.437 91 I N 4.873 125.249 120.570 -0.324 0.000 2.328 91 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 91 I C 0.714 176.712 176.117 -0.197 0.000 1.012 91 I CA -0.306 60.770 61.300 -0.374 0.000 1.195 91 I CB 1.759 39.262 38.000 -0.829 0.000 1.350 91 I HN 0.667 nan 8.210 nan 0.000 0.464 92 T N 2.673 117.188 114.554 -0.064 0.000 2.851 92 T HA 0.301 4.651 4.350 -0.000 0.000 0.298 92 T C -0.335 174.440 174.700 0.123 0.000 0.977 92 T CA -0.229 61.887 62.100 0.027 0.000 1.126 92 T CB 1.117 69.989 68.868 0.008 0.000 0.916 92 T HN 0.550 nan 8.240 nan 0.000 0.529 93 H N 0.821 119.931 119.070 0.066 0.000 2.990 93 H HA 0.527 5.083 4.556 -0.000 0.000 0.343 93 H C 0.141 175.524 175.328 0.091 0.000 1.270 93 H CA -0.499 55.617 56.048 0.113 0.000 1.118 93 H CB 1.913 31.830 29.762 0.258 0.000 1.861 93 H HN 0.968 nan 8.280 nan 0.000 0.544 94 G N -0.327 108.432 108.800 -0.068 0.000 2.507 94 G HA2 0.227 4.187 3.960 -0.000 0.000 0.271 94 G HA3 0.227 4.187 3.960 -0.000 0.000 0.271 94 G C 1.030 176.095 174.900 0.275 0.000 1.189 94 G CA 0.227 45.367 45.100 0.066 0.000 0.859 94 G HN 0.643 nan 8.290 nan 0.000 0.542 95 T N -1.818 112.879 114.554 0.238 0.000 3.014 95 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 95 T C 1.409 176.302 174.700 0.322 0.000 1.078 95 T CA 1.368 63.691 62.100 0.372 0.000 1.135 95 T CB -0.045 69.056 68.868 0.389 0.000 0.895 95 T HN 0.314 nan 8.240 nan 0.000 0.480 96 D N 2.657 123.169 120.400 0.186 0.000 2.149 96 D HA -0.062 4.578 4.640 -0.000 0.000 0.198 96 D C 1.817 178.194 176.300 0.128 0.000 0.990 96 D CA 1.961 56.031 54.000 0.116 0.000 0.839 96 D CB -0.413 40.426 40.800 0.065 0.000 0.948 96 D HN 0.714 nan 8.370 nan 0.000 0.460 97 T N -1.757 112.907 114.554 0.184 0.000 3.331 97 T HA 0.217 4.567 4.350 -0.000 0.000 0.282 97 T C 1.029 175.820 174.700 0.152 0.000 1.010 97 T CA -0.417 61.780 62.100 0.162 0.000 0.928 97 T CB -0.189 68.767 68.868 0.146 0.000 1.154 97 T HN -0.127 nan 8.240 nan 0.000 0.516 98 L N 1.223 122.561 121.223 0.191 0.000 2.610 98 L HA 0.271 4.611 4.340 -0.000 0.000 0.232 98 L C 1.073 177.960 176.870 0.028 0.000 1.149 98 L CA 1.015 55.881 54.840 0.044 0.000 0.872 98 L CB -0.385 41.757 42.059 0.138 0.000 0.992 98 L HN 0.165 nan 8.230 nan 0.000 0.447 99 D N -0.814 119.640 120.400 0.090 0.000 2.213 99 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 99 D C 1.822 178.124 176.300 0.003 0.000 0.961 99 D CA 0.852 54.887 54.000 0.058 0.000 0.853 99 D CB 0.366 41.199 40.800 0.055 0.000 0.967 99 D HN 0.360 nan 8.370 nan 0.000 0.496 100 E N 0.175 120.375 120.200 -0.001 0.000 2.035 100 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 100 E C 2.154 178.735 176.600 -0.033 0.000 0.966 100 E CA 0.577 56.993 56.400 0.027 0.000 0.823 100 E CB -0.295 29.429 29.700 0.039 0.000 0.791 100 E HN -0.096 nan 8.360 nan 0.000 0.459 101 S N 1.529 117.127 115.700 -0.170 0.000 2.401 101 S HA -0.195 4.274 4.470 -0.000 0.000 0.236 101 S C -0.849 173.470 174.600 -0.468 0.000 1.058 101 S CA 2.218 60.232 58.200 -0.310 0.000 1.151 101 S CB -1.524 61.343 63.200 -0.554 0.000 1.049 101 S HN 0.165 nan 8.310 nan 0.000 0.432 102 P HA -0.112 nan 4.420 nan 0.000 0.216 102 P C 1.241 178.388 177.300 -0.255 0.000 1.150 102 P CA 1.020 63.506 63.100 -1.023 0.000 0.837 102 P CB -0.086 31.070 31.700 -0.908 0.000 0.786 103 Y N -1.091 119.064 120.300 -0.243 0.000 2.352 103 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 103 Y C 2.114 177.963 175.900 -0.086 0.000 1.136 103 Y CA 0.869 58.885 58.100 -0.140 0.000 1.227 103 Y CB -0.919 37.465 38.460 -0.128 0.000 0.991 103 Y HN -0.161 nan 8.280 nan 0.000 0.545 104 F N -0.174 119.630 119.950 -0.243 0.000 2.075 104 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 104 F C 1.948 177.615 175.800 -0.221 0.000 1.113 104 F CA 1.457 59.294 58.000 -0.271 0.000 1.218 104 F CB -0.425 38.489 39.000 -0.142 0.000 0.984 104 F HN -0.046 nan 8.300 nan 0.000 0.472 105 L N 0.496 121.814 121.223 0.160 0.000 2.191 105 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 105 L C 1.970 178.840 176.870 0.000 0.000 1.103 105 L CA 1.612 56.540 54.840 0.147 0.000 0.769 105 L CB -1.822 40.431 42.059 0.323 0.000 0.908 105 L HN 0.298 nan 8.230 nan 0.000 0.438 106 N N 0.267 118.917 118.700 -0.085 0.000 2.364 106 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 106 N C 1.603 177.034 175.510 -0.132 0.000 1.022 106 N CA 1.017 54.015 53.050 -0.087 0.000 0.883 106 N CB 0.110 38.542 38.487 -0.093 0.000 0.965 106 N HN 0.348 nan 8.380 nan 0.000 0.438 107 L N -1.556 119.478 121.223 -0.314 0.000 2.609 107 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 107 L C 1.284 178.027 176.870 -0.212 0.000 1.087 107 L CA 0.792 55.458 54.840 -0.290 0.000 0.874 107 L CB 0.167 41.822 42.059 -0.672 0.000 1.114 107 L HN 0.215 nan 8.230 nan 0.000 0.488 108 T N -3.996 110.410 114.554 -0.246 0.000 3.044 108 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 108 T C 0.445 175.125 174.700 -0.034 0.000 1.019 108 T CA -0.125 61.875 62.100 -0.166 0.000 0.921 108 T CB 0.167 68.869 68.868 -0.277 0.000 1.053 108 T HN -0.111 nan 8.240 nan 0.000 0.533 109 V N 2.829 122.741 119.914 -0.003 0.000 2.465 109 V HA 0.390 4.509 4.120 -0.000 0.000 0.279 109 V C 0.502 176.612 176.094 0.027 0.000 1.045 109 V CA -0.692 61.625 62.300 0.029 0.000 0.938 109 V CB 1.445 33.299 31.823 0.052 0.000 0.986 109 V HN 0.231 nan 8.190 nan 0.000 0.467 110 K N 2.498 122.911 120.400 0.021 0.000 2.570 110 K HA 0.307 4.626 4.320 -0.000 0.000 0.210 110 K C 0.196 176.804 176.600 0.013 0.000 1.048 110 K CA 0.122 56.418 56.287 0.014 0.000 1.167 110 K CB 0.894 33.399 32.500 0.008 0.000 0.892 110 K HN 0.555 nan 8.250 nan 0.000 0.480 111 S N 1.245 116.958 115.700 0.021 0.000 2.570 111 S HA 0.207 4.677 4.470 -0.000 0.000 0.286 111 S C 0.073 174.690 174.600 0.028 0.000 1.099 111 S CA -0.673 57.538 58.200 0.018 0.000 0.913 111 S CB 1.287 64.495 63.200 0.014 0.000 1.085 111 S HN 0.284 nan 8.310 nan 0.000 0.480 112 D N 2.183 122.595 120.400 0.021 0.000 2.355 112 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 112 D C -0.004 176.309 176.300 0.023 0.000 1.004 112 D CA 0.215 54.232 54.000 0.029 0.000 0.880 112 D CB -0.095 40.714 40.800 0.015 0.000 0.911 112 D HN 0.383 nan 8.370 nan 0.000 0.528 113 K N 1.411 121.821 120.400 0.016 0.000 2.355 113 K HA 0.206 4.526 4.320 -0.000 0.000 0.270 113 K C -2.432 174.177 176.600 0.014 0.000 1.003 113 K CA -1.416 54.876 56.287 0.009 0.000 0.957 113 K CB 0.206 32.708 32.500 0.003 0.000 0.939 113 K HN 0.022 nan 8.250 nan 0.000 0.482 114 P HA 0.009 nan 4.420 nan 0.000 0.267 114 P C -0.988 176.317 177.300 0.008 0.000 1.209 114 P CA -0.125 62.985 63.100 0.016 0.000 0.763 114 P CB 0.559 32.269 31.700 0.017 0.000 0.816 115 V N 5.536 125.464 119.914 0.025 0.000 2.326 115 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 115 V C 0.030 176.143 176.094 0.032 0.000 1.015 115 V CA -0.555 61.748 62.300 0.004 0.000 0.823 115 V CB 1.739 33.588 31.823 0.044 0.000 1.009 115 V HN 0.214 nan 8.190 nan 0.000 0.436 116 V N 5.636 125.529 119.914 -0.036 0.000 2.357 116 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 116 V C -0.331 175.726 176.094 -0.062 0.000 1.018 116 V CA -0.527 61.781 62.300 0.013 0.000 0.841 116 V CB 1.370 33.197 31.823 0.007 0.000 0.991 116 V HN 0.625 nan 8.190 nan 0.000 0.437 117 F N 3.864 123.792 119.950 -0.037 0.000 2.396 117 F HA 0.588 5.115 4.527 -0.000 0.000 0.343 117 F C 0.279 176.038 175.800 -0.067 0.000 1.104 117 F CA 0.003 57.971 58.000 -0.053 0.000 1.161 117 F CB 1.666 40.609 39.000 -0.095 0.000 1.146 117 F HN 0.324 nan 8.300 nan 0.000 0.522 118 V N 3.033 123.003 119.914 0.093 0.000 2.876 118 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 118 V C -1.137 174.992 176.094 0.059 0.000 1.085 118 V CA -0.371 61.951 62.300 0.037 0.000 0.945 118 V CB 1.729 33.558 31.823 0.010 0.000 1.017 118 V HN 0.975 nan 8.190 nan 0.000 0.428 119 A N 4.112 126.947 122.820 0.025 0.000 2.568 119 A HA 1.068 5.388 4.320 -0.000 0.000 0.291 119 A C -0.928 176.690 177.584 0.057 0.000 1.159 119 A CA -0.243 51.829 52.037 0.058 0.000 0.679 119 A CB 1.608 20.654 19.000 0.077 0.000 1.285 119 A HN 2.252 nan 8.150 nan 0.000 0.428 120 A N -0.385 122.484 122.820 0.081 0.000 2.449 120 A HA 0.645 4.965 4.320 -0.000 0.000 0.302 120 A C -0.030 177.614 177.584 0.101 0.000 1.048 120 A CA -0.473 51.612 52.037 0.079 0.000 0.708 120 A CB 1.083 20.115 19.000 0.055 0.000 1.274 120 A HN 0.706 nan 8.150 nan 0.000 0.410 121 M N 0.436 120.097 119.600 0.101 0.000 2.492 121 M HA 0.172 4.652 4.480 -0.000 0.000 0.255 121 M C 0.513 176.848 176.300 0.059 0.000 1.139 121 M CA 1.000 56.356 55.300 0.095 0.000 1.096 121 M CB -0.509 32.153 32.600 0.102 0.000 1.360 121 M HN 0.693 nan 8.290 nan 0.000 0.480 122 R N 0.819 121.348 120.500 0.049 0.000 2.670 122 R HA 0.431 4.771 4.340 -0.000 0.000 0.289 122 R C -2.390 173.928 176.300 0.029 0.000 0.965 122 R CA -1.730 54.389 56.100 0.033 0.000 0.899 122 R CB 1.298 31.614 30.300 0.027 0.000 1.173 122 R HN -0.067 nan 8.270 nan 0.000 0.456 123 P HA -0.055 nan 4.420 nan 0.000 0.268 123 P C 0.068 177.377 177.300 0.015 0.000 1.208 123 P CA 0.178 63.289 63.100 0.017 0.000 0.777 123 P CB 0.722 32.429 31.700 0.012 0.000 0.875 124 A N 2.587 125.415 122.820 0.014 0.000 2.024 124 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 124 A C 1.703 179.292 177.584 0.008 0.000 1.164 124 A CA 2.197 54.241 52.037 0.012 0.000 0.643 124 A CB -1.582 17.424 19.000 0.010 0.000 0.806 124 A HN 0.671 nan 8.150 nan 0.000 0.451 125 T N -3.070 111.488 114.554 0.007 0.000 3.144 125 T HA 0.603 4.953 4.350 -0.000 0.000 0.249 125 T C 0.598 175.301 174.700 0.005 0.000 1.089 125 T CA 0.333 62.436 62.100 0.005 0.000 0.989 125 T CB -0.251 68.619 68.868 0.003 0.000 0.992 125 T HN 0.547 nan 8.240 nan 0.000 0.540 126 A N 1.361 124.185 122.820 0.007 0.000 2.271 126 A HA 0.693 5.013 4.320 -0.000 0.000 0.288 126 A C 0.275 177.862 177.584 0.005 0.000 1.094 126 A CA -0.943 51.098 52.037 0.007 0.000 0.828 126 A CB 0.173 19.178 19.000 0.009 0.000 1.091 126 A HN 0.556 nan 8.150 nan 0.000 0.493 127 I N 1.107 121.680 120.570 0.004 0.000 2.598 127 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 127 I C 0.548 176.667 176.117 0.004 0.000 1.140 127 I CA 0.555 61.857 61.300 0.003 0.000 1.420 127 I CB 0.231 38.232 38.000 0.002 0.000 1.387 127 I HN 0.748 nan 8.210 nan 0.000 0.553 128 S N 3.657 119.358 115.700 0.002 0.000 3.682 128 S HA -0.182 4.288 4.470 -0.000 0.000 0.354 128 S C 0.449 175.053 174.600 0.006 0.000 1.034 128 S CA 0.361 58.562 58.200 0.002 0.000 1.084 128 S CB -1.252 61.949 63.200 0.002 0.000 0.903 128 S HN 0.922 nan 8.310 nan 0.000 0.470 129 A N 1.489 124.314 122.820 0.008 0.000 2.546 129 A HA 0.321 4.640 4.320 -0.000 0.000 0.243 129 A C 1.287 178.880 177.584 0.015 0.000 1.063 129 A CA 0.390 52.435 52.037 0.013 0.000 0.757 129 A CB 0.231 19.239 19.000 0.013 0.000 0.991 129 A HN 0.578 nan 8.150 nan 0.000 0.503 130 D N 2.860 123.274 120.400 0.023 0.000 2.347 130 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 130 D C 1.455 177.774 176.300 0.031 0.000 0.985 130 D CA 0.936 54.952 54.000 0.027 0.000 0.879 130 D CB -0.723 40.099 40.800 0.038 0.000 0.919 130 D HN 0.542 nan 8.370 nan 0.000 0.526 131 G N 2.223 111.041 108.800 0.031 0.000 2.586 131 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 131 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 131 G C -0.567 174.354 174.900 0.035 0.000 1.216 131 G CA 1.138 46.258 45.100 0.032 0.000 0.786 131 G HN 0.321 nan 8.290 nan 0.000 0.583 132 P HA -0.194 nan 4.420 nan 0.000 0.214 132 P C 2.043 179.378 177.300 0.059 0.000 1.169 132 P CA 1.822 64.944 63.100 0.037 0.000 0.908 132 P CB -0.168 31.541 31.700 0.015 0.000 0.791 133 M N -0.875 118.748 119.600 0.038 0.000 2.159 133 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 133 M C 1.417 177.776 176.300 0.097 0.000 1.063 133 M CA 1.795 57.126 55.300 0.052 0.000 1.110 133 M CB -1.204 31.400 32.600 0.007 0.000 1.374 133 M HN -0.206 nan 8.290 nan 0.000 0.411 134 N N 0.219 118.956 118.700 0.062 0.000 2.120 134 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 134 N C 1.597 177.140 175.510 0.054 0.000 1.024 134 N CA 1.419 54.498 53.050 0.049 0.000 0.852 134 N CB -0.699 37.807 38.487 0.032 0.000 1.003 134 N HN 0.362 nan 8.380 nan 0.000 0.424 135 L N -0.111 121.150 121.223 0.064 0.000 2.056 135 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 135 L C 2.087 178.996 176.870 0.065 0.000 1.078 135 L CA 1.440 56.311 54.840 0.050 0.000 0.749 135 L CB -0.927 41.162 42.059 0.049 0.000 0.901 135 L HN 0.177 nan 8.230 nan 0.000 0.433 136 Y N 0.002 120.295 120.300 -0.011 0.000 2.181 136 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 136 Y C 2.254 178.146 175.900 -0.014 0.000 1.146 136 Y CA 1.992 60.085 58.100 -0.011 0.000 1.164 136 Y CB -0.665 37.789 38.460 -0.010 0.000 0.982 136 Y HN 0.209 nan 8.280 nan 0.000 0.515 137 G N -0.470 108.403 108.800 0.123 0.000 2.408 137 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 137 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 137 G C 1.768 176.642 174.900 -0.044 0.000 1.150 137 G CA 0.796 45.916 45.100 0.032 0.000 0.776 137 G HN 0.596 nan 8.290 nan 0.000 0.542 138 A N 0.272 123.074 122.820 -0.030 0.000 1.873 138 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 138 A C 2.586 180.131 177.584 -0.066 0.000 1.186 138 A CA 1.798 53.813 52.037 -0.035 0.000 0.616 138 A CB -0.684 18.302 19.000 -0.023 0.000 0.823 138 A HN 0.240 nan 8.150 nan 0.000 0.442 139 V N 0.320 120.175 119.914 -0.099 0.000 2.407 139 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 139 V C 2.520 178.522 176.094 -0.153 0.000 1.055 139 V CA 2.327 64.555 62.300 -0.121 0.000 1.049 139 V CB -0.663 31.078 31.823 -0.137 0.000 0.662 139 V HN 0.669 nan 8.190 nan 0.000 0.455 140 K N -0.085 120.178 120.400 -0.229 0.000 2.097 140 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 140 K C 2.015 178.553 176.600 -0.104 0.000 1.049 140 K CA 1.436 57.590 56.287 -0.223 0.000 0.933 140 K CB -0.081 32.235 32.500 -0.307 0.000 0.717 140 K HN 0.354 nan 8.250 nan 0.000 0.442 141 V N 0.935 120.810 119.914 -0.065 0.000 2.379 141 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 141 V C 2.335 178.439 176.094 0.017 0.000 1.044 141 V CA 1.859 64.162 62.300 0.005 0.000 1.036 141 V CB -0.425 31.416 31.823 0.030 0.000 0.664 141 V HN 0.452 nan 8.190 nan 0.000 0.453 142 A N -0.134 122.677 122.820 -0.015 0.000 2.015 142 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 142 A C 2.215 179.786 177.584 -0.022 0.000 1.163 142 A CA 1.661 53.688 52.037 -0.016 0.000 0.646 142 A CB -0.456 18.523 19.000 -0.035 0.000 0.806 142 A HN 0.559 nan 8.150 nan 0.000 0.448 143 A N -0.968 121.829 122.820 -0.038 0.000 2.218 143 A HA 0.150 4.470 4.320 -0.000 0.000 0.209 143 A C 0.686 178.255 177.584 -0.024 0.000 1.168 143 A CA 0.384 52.398 52.037 -0.039 0.000 0.804 143 A CB -0.123 18.840 19.000 -0.062 0.000 0.834 143 A HN 0.372 nan 8.150 nan 0.000 0.482 144 D N 0.164 120.559 120.400 -0.007 0.000 2.249 144 D HA 0.239 4.879 4.640 -0.000 0.000 0.246 144 D C 0.650 176.961 176.300 0.019 0.000 1.114 144 D CA -0.108 53.899 54.000 0.012 0.000 0.854 144 D CB 1.031 41.857 40.800 0.043 0.000 1.132 144 D HN 0.165 nan 8.370 nan 0.000 0.461 145 K N 2.390 122.795 120.400 0.008 0.000 2.365 145 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 145 K C 1.526 178.123 176.600 -0.005 0.000 1.045 145 K CA 0.304 56.591 56.287 0.000 0.000 0.962 145 K CB 0.204 32.701 32.500 -0.004 0.000 0.759 145 K HN 0.444 nan 8.250 nan 0.000 0.469 146 N N 0.893 119.599 118.700 0.011 0.000 2.457 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 146 N C 1.242 176.691 175.510 -0.102 0.000 1.050 146 N CA 0.673 53.715 53.050 -0.013 0.000 0.906 146 N CB 0.250 38.766 38.487 0.049 0.000 0.968 146 N HN 0.097 nan 8.380 nan 0.000 0.445 147 S N -0.166 115.517 115.700 -0.028 0.000 2.603 147 S HA 0.129 4.599 4.470 -0.000 0.000 0.220 147 S C 0.570 175.115 174.600 -0.092 0.000 0.967 147 S CA -0.331 57.817 58.200 -0.086 0.000 0.920 147 S CB -0.023 63.272 63.200 0.157 0.000 0.773 147 S HN 0.186 nan 8.310 nan 0.000 0.529 148 R N 0.857 121.318 120.500 -0.066 0.000 2.539 148 R HA 0.486 4.825 4.340 -0.000 0.000 0.275 148 R C 1.144 177.422 176.300 -0.037 0.000 1.077 148 R CA 0.355 56.434 56.100 -0.035 0.000 1.097 148 R CB 0.106 30.395 30.300 -0.019 0.000 1.018 148 R HN 0.334 nan 8.270 nan 0.000 0.483 149 G N 1.822 110.628 108.800 0.010 0.000 2.176 149 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 149 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 149 G C 0.487 175.447 174.900 0.101 0.000 1.024 149 G CA 0.207 45.346 45.100 0.066 0.000 0.755 149 G HN 0.670 nan 8.290 nan 0.000 0.507 150 R N -0.264 120.238 120.500 0.002 0.000 2.472 150 R HA 0.472 4.812 4.340 -0.000 0.000 0.279 150 R C 1.416 177.537 176.300 -0.298 0.000 0.953 150 R CA 0.415 56.449 56.100 -0.109 0.000 1.088 150 R CB 0.621 30.828 30.300 -0.155 0.000 1.197 150 R HN 1.502 nan 8.270 nan 0.000 0.536 151 G N 0.752 109.399 108.800 -0.254 0.000 2.757 151 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.638 151 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.638 151 G C -0.404 174.456 174.900 -0.068 0.000 1.344 151 G CA -0.821 44.101 45.100 -0.296 0.000 0.855 151 G HN -0.006 nan 8.290 nan 0.000 0.537 152 V N 0.823 120.732 119.914 -0.009 0.000 2.655 152 V HA 0.446 4.566 4.120 -0.000 0.000 0.300 152 V C 1.095 177.232 176.094 0.073 0.000 1.044 152 V CA 0.363 62.709 62.300 0.077 0.000 1.095 152 V CB 0.727 32.626 31.823 0.127 0.000 0.952 152 V HN 0.654 nan 8.190 nan 0.000 0.485 153 L N 5.053 126.352 121.223 0.127 0.000 2.333 153 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 153 L C -0.746 176.210 176.870 0.144 0.000 1.010 153 L CA -0.908 54.003 54.840 0.119 0.000 0.818 153 L CB 2.086 44.216 42.059 0.119 0.000 1.306 153 L HN 0.285 nan 8.230 nan 0.000 0.430 154 V N 2.348 122.315 119.914 0.089 0.000 2.483 154 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 154 V C -0.434 175.658 176.094 -0.003 0.000 1.027 154 V CA -0.579 61.740 62.300 0.032 0.000 0.855 154 V CB 2.215 33.993 31.823 -0.074 0.000 0.995 154 V HN 0.430 nan 8.190 nan 0.000 0.424 155 V N 7.043 126.946 119.914 -0.020 0.000 2.350 155 V HA 0.640 4.760 4.120 -0.000 0.000 0.285 155 V C -0.618 175.441 176.094 -0.058 0.000 1.014 155 V CA -0.280 61.999 62.300 -0.034 0.000 0.831 155 V CB 1.335 33.151 31.823 -0.012 0.000 1.000 155 V HN 0.666 nan 8.190 nan 0.000 0.433 156 L N 3.400 124.582 121.223 -0.068 0.000 2.466 156 L HA 0.587 4.927 4.340 -0.000 0.000 0.258 156 L C 0.260 177.116 176.870 -0.025 0.000 0.973 156 L CA -0.578 54.242 54.840 -0.033 0.000 0.826 156 L CB 1.760 43.805 42.059 -0.025 0.000 1.372 156 L HN 0.533 nan 8.230 nan 0.000 0.409 157 N N 1.952 120.652 118.700 -0.000 0.000 2.725 157 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 157 N C -0.220 175.250 175.510 -0.066 0.000 1.031 157 N CA 1.191 54.234 53.050 -0.012 0.000 0.720 157 N CB -0.835 37.662 38.487 0.016 0.000 0.930 157 N HN 0.805 nan 8.380 nan 0.000 0.543 158 D N -2.931 117.435 120.400 -0.057 0.000 3.077 158 D HA -0.237 4.403 4.640 -0.000 0.000 0.217 158 D C -0.330 175.879 176.300 -0.152 0.000 1.162 158 D CA 1.122 55.079 54.000 -0.071 0.000 0.943 158 D CB -0.499 40.270 40.800 -0.051 0.000 1.122 158 D HN 0.520 nan 8.370 nan 0.000 0.413 159 R N 0.085 120.448 120.500 -0.229 0.000 2.668 159 R HA 0.694 5.034 4.340 -0.000 0.000 0.279 159 R C 0.506 176.680 176.300 -0.210 0.000 0.976 159 R CA -0.727 55.125 56.100 -0.414 0.000 0.978 159 R CB 1.052 30.795 30.300 -0.928 0.000 1.133 159 R HN 0.081 nan 8.270 nan 0.000 0.484 160 I N 1.298 121.791 120.570 -0.129 0.000 2.437 160 I HA 0.329 4.499 4.170 -0.000 0.000 0.279 160 I C 0.578 176.804 176.117 0.180 0.000 1.028 160 I CA -0.557 60.759 61.300 0.027 0.000 1.142 160 I CB 1.855 39.866 38.000 0.019 0.000 1.266 160 I HN 0.545 nan 8.210 nan 0.000 0.461 161 G N 3.061 111.987 108.800 0.209 0.000 2.410 161 G HA2 0.420 4.380 3.960 -0.000 0.000 0.330 161 G HA3 0.420 4.380 3.960 -0.000 0.000 0.330 161 G C -0.616 174.398 174.900 0.190 0.000 1.142 161 G CA -0.367 44.912 45.100 0.297 0.000 0.902 161 G HN 0.444 nan 8.290 nan 0.000 0.491 162 S N -0.156 115.661 115.700 0.194 0.000 2.537 162 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 162 S C 1.595 176.222 174.600 0.045 0.000 1.272 162 S CA 0.143 58.406 58.200 0.104 0.000 1.050 162 S CB 1.116 64.388 63.200 0.119 0.000 0.961 162 S HN 1.039 nan 8.310 nan 0.000 0.496 163 A N 4.591 127.410 122.820 -0.001 0.000 2.019 163 A HA -0.067 4.252 4.320 -0.000 0.000 0.219 163 A C 2.041 179.617 177.584 -0.014 0.000 1.164 163 A CA 1.653 53.691 52.037 0.001 0.000 0.644 163 A CB -0.528 18.481 19.000 0.016 0.000 0.805 163 A HN 0.830 nan 8.150 nan 0.000 0.449 164 R N -1.443 118.968 120.500 -0.148 0.000 2.148 164 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 164 R C 0.801 176.752 176.300 -0.581 0.000 1.088 164 R CA 1.658 57.491 56.100 -0.445 0.000 0.985 164 R CB -0.454 29.449 30.300 -0.662 0.000 0.880 164 R HN 0.479 nan 8.270 nan 0.000 0.451 165 F N -1.545 118.383 119.950 -0.037 0.000 2.667 165 F HA 0.359 4.886 4.527 -0.000 0.000 0.288 165 F C 0.558 176.348 175.800 -0.017 0.000 1.086 165 F CA -1.024 56.951 58.000 -0.042 0.000 1.297 165 F CB -0.329 38.654 39.000 -0.028 0.000 1.059 165 F HN -0.174 nan 8.300 nan 0.000 0.624 166 I N 1.518 122.206 120.570 0.197 0.000 2.648 166 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 166 I C 0.402 176.642 176.117 0.205 0.000 1.153 166 I CA 0.126 61.550 61.300 0.206 0.000 1.426 166 I CB 0.206 38.347 38.000 0.235 0.000 1.381 166 I HN 0.206 nan 8.210 nan 0.000 0.571 167 S N 5.809 121.651 115.700 0.236 0.000 2.570 167 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 167 S C -0.749 173.836 174.600 -0.025 0.000 1.149 167 S CA -1.185 57.114 58.200 0.165 0.000 0.837 167 S CB 1.077 64.307 63.200 0.050 0.000 1.124 167 S HN 0.605 nan 8.310 nan 0.000 0.465 168 K N 1.333 121.552 120.400 -0.301 0.000 2.315 168 K HA 0.254 4.574 4.320 -0.000 0.000 0.291 168 K C 1.131 177.536 176.600 -0.325 0.000 1.074 168 K CA 0.377 56.220 56.287 -0.741 0.000 0.936 168 K CB 0.151 32.236 32.500 -0.691 0.000 1.049 168 K HN 0.830 nan 8.250 nan 0.000 0.471 169 T N 0.524 114.921 114.554 -0.262 0.000 3.037 169 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 169 T C 0.533 175.166 174.700 -0.112 0.000 1.079 169 T CA -0.105 61.916 62.100 -0.131 0.000 1.067 169 T CB 0.085 68.909 68.868 -0.075 0.000 0.948 169 T HN 0.412 nan 8.240 nan 0.000 0.496 170 N N -0.136 118.478 118.700 -0.143 0.000 2.238 170 N HA 0.579 5.319 4.740 -0.000 0.000 0.302 170 N C 0.925 176.370 175.510 -0.108 0.000 1.072 170 N CA 0.090 53.082 53.050 -0.097 0.000 0.792 170 N CB 2.193 40.641 38.487 -0.064 0.000 1.425 170 N HN 0.093 nan 8.380 nan 0.000 0.478 171 A N 1.748 124.525 122.820 -0.073 0.000 1.930 171 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 171 A C 1.095 178.652 177.584 -0.045 0.000 1.175 171 A CA 1.593 53.593 52.037 -0.061 0.000 0.627 171 A CB -0.021 18.951 19.000 -0.046 0.000 0.815 171 A HN 0.599 nan 8.150 nan 0.000 0.443 172 S N -1.275 114.404 115.700 -0.034 0.000 2.960 172 S HA 0.146 4.616 4.470 -0.000 0.000 0.256 172 S C 0.294 174.892 174.600 -0.003 0.000 1.017 172 S CA 0.166 58.357 58.200 -0.014 0.000 1.144 172 S CB 0.336 63.530 63.200 -0.010 0.000 1.109 172 S HN 0.753 nan 8.310 nan 0.000 0.638 173 T N -0.311 114.238 114.554 -0.008 0.000 2.927 173 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 173 T C 1.234 175.953 174.700 0.032 0.000 0.998 173 T CA -0.791 61.315 62.100 0.009 0.000 1.019 173 T CB 0.807 69.678 68.868 0.004 0.000 1.061 173 T HN 0.016 nan 8.240 nan 0.000 0.518 174 L N 0.616 121.865 121.223 0.044 0.000 2.109 174 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 174 L C 2.139 179.067 176.870 0.096 0.000 1.086 174 L CA 1.249 56.131 54.840 0.070 0.000 0.760 174 L CB -0.415 41.675 42.059 0.051 0.000 0.910 174 L HN 0.816 nan 8.230 nan 0.000 0.437 175 D N -1.875 118.570 120.400 0.076 0.000 2.319 175 D HA -0.111 4.528 4.640 -0.000 0.000 0.230 175 D C 1.734 178.099 176.300 0.109 0.000 1.094 175 D CA 0.501 54.560 54.000 0.099 0.000 0.856 175 D CB -0.128 40.717 40.800 0.076 0.000 0.915 175 D HN 0.050 nan 8.370 nan 0.000 0.517 176 T N -0.119 114.470 114.554 0.058 0.000 2.721 176 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 176 T C 0.330 174.962 174.700 -0.112 0.000 1.038 176 T CA 0.781 62.841 62.100 -0.068 0.000 1.145 176 T CB -0.602 68.151 68.868 -0.192 0.000 0.858 176 T HN 0.113 nan 8.240 nan 0.000 0.459 177 F N 2.726 122.733 119.950 0.094 0.000 2.462 177 F HA 0.415 4.942 4.527 -0.000 0.000 0.360 177 F C 0.764 176.692 175.800 0.213 0.000 1.134 177 F CA -0.069 58.008 58.000 0.128 0.000 1.148 177 F CB 0.387 39.462 39.000 0.126 0.000 1.147 177 F HN 0.031 nan 8.300 nan 0.000 0.550 178 K N 1.858 122.401 120.400 0.239 0.000 2.439 178 K HA 0.897 5.217 4.320 -0.000 0.000 0.260 178 K C -1.120 175.477 176.600 -0.005 0.000 1.032 178 K CA -1.390 54.968 56.287 0.118 0.000 0.882 178 K CB 2.324 34.855 32.500 0.051 0.000 1.420 178 K HN 0.347 nan 8.250 nan 0.000 0.455 179 A N 1.767 124.481 122.820 -0.177 0.000 3.307 179 A HA 0.290 4.610 4.320 -0.000 0.000 0.289 179 A C -2.207 175.253 177.584 -0.206 0.000 1.138 179 A CA -1.089 50.861 52.037 -0.145 0.000 0.860 179 A CB 0.186 19.118 19.000 -0.113 0.000 1.318 179 A HN 0.412 nan 8.150 nan 0.000 0.551 180 P HA -0.253 nan 4.420 nan 0.000 0.219 180 P C 0.935 178.150 177.300 -0.141 0.000 1.158 180 P CA 1.622 64.646 63.100 -0.126 0.000 0.895 180 P CB 0.350 32.002 31.700 -0.079 0.000 0.792 181 E N -0.824 119.285 120.200 -0.152 0.000 2.371 181 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 181 E C 1.322 177.768 176.600 -0.256 0.000 1.012 181 E CA 0.797 57.094 56.400 -0.170 0.000 0.860 181 E CB 0.036 29.648 29.700 -0.146 0.000 0.811 181 E HN 0.435 nan 8.360 nan 0.000 0.502 182 E N -0.744 119.257 120.200 -0.332 0.000 2.508 182 E HA 0.252 4.602 4.350 -0.000 0.000 0.217 182 E C 0.858 177.289 176.600 -0.282 0.000 0.896 182 E CA 0.474 56.612 56.400 -0.437 0.000 1.118 182 E CB 0.887 30.020 29.700 -0.946 0.000 1.133 182 E HN 0.179 nan 8.360 nan 0.000 0.526 183 G N 0.395 109.015 108.800 -0.300 0.000 2.569 183 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.259 183 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.259 183 G C -0.800 173.850 174.900 -0.416 0.000 1.263 183 G CA -0.061 44.813 45.100 -0.377 0.000 0.928 183 G HN 0.113 nan 8.290 nan 0.000 0.572 184 Y N -0.651 119.681 120.300 0.053 0.000 2.509 184 Y HA 0.653 5.202 4.550 -0.000 0.000 0.341 184 Y C 1.604 177.567 175.900 0.105 0.000 1.038 184 Y CA -0.835 57.315 58.100 0.084 0.000 1.089 184 Y CB 1.429 39.928 38.460 0.066 0.000 1.241 184 Y HN 0.390 nan 8.280 nan 0.000 0.468 185 L N 1.049 122.459 121.223 0.312 0.000 2.109 185 L HA 0.147 4.486 4.340 -0.000 0.000 0.207 185 L C 1.029 178.090 176.870 0.318 0.000 1.086 185 L CA 1.241 56.258 54.840 0.295 0.000 0.760 185 L CB -0.291 41.957 42.059 0.314 0.000 0.910 185 L HN 0.841 nan 8.230 nan 0.000 0.437 186 G N -1.251 107.671 108.800 0.202 0.000 2.600 186 G HA2 0.519 4.478 3.960 -0.000 0.000 0.293 186 G HA3 0.519 4.478 3.960 -0.000 0.000 0.293 186 G C -1.666 173.197 174.900 -0.061 0.000 1.408 186 G CA 0.069 45.165 45.100 -0.008 0.000 0.782 186 G HN -0.124 nan 8.290 nan 0.000 0.482 187 V N -2.596 117.266 119.914 -0.087 0.000 3.141 187 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 187 V C -0.695 175.381 176.094 -0.029 0.000 1.157 187 V CA -1.285 60.969 62.300 -0.076 0.000 1.041 187 V CB 1.975 33.766 31.823 -0.053 0.000 1.071 187 V HN 0.763 nan 8.190 nan 0.000 0.441 188 I N 3.154 123.714 120.570 -0.016 0.000 2.464 188 I HA 0.514 4.684 4.170 -0.000 0.000 0.277 188 I C -1.198 174.965 176.117 0.076 0.000 1.040 188 I CA -0.229 61.091 61.300 0.034 0.000 1.153 188 I CB 1.347 39.350 38.000 0.005 0.000 1.274 188 I HN 0.379 nan 8.210 nan 0.000 0.469 189 I N 4.242 124.916 120.570 0.174 0.000 2.498 189 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 189 I C 0.999 177.227 176.117 0.185 0.000 1.032 189 I CA -0.578 60.801 61.300 0.133 0.000 1.073 189 I CB 1.411 39.433 38.000 0.037 0.000 1.251 189 I HN 0.796 nan 8.210 nan 0.000 0.426 190 G N 4.880 113.740 108.800 0.100 0.000 2.323 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 190 G C 0.511 175.463 174.900 0.087 0.000 1.040 190 G CA 0.797 45.949 45.100 0.085 0.000 0.942 190 G HN 0.930 nan 8.290 nan 0.000 0.506 191 D N -1.803 118.652 120.400 0.092 0.000 2.837 191 D HA -0.163 4.477 4.640 -0.000 0.000 0.230 191 D C 0.485 176.825 176.300 0.067 0.000 1.152 191 D CA 2.155 56.225 54.000 0.116 0.000 0.736 191 D CB -0.814 40.049 40.800 0.104 0.000 1.084 191 D HN 0.916 nan 8.370 nan 0.000 0.429 192 K N -0.302 120.123 120.400 0.041 0.000 2.477 192 K HA 0.596 4.916 4.320 -0.000 0.000 0.255 192 K C -0.199 176.305 176.600 -0.161 0.000 0.952 192 K CA -0.919 55.307 56.287 -0.101 0.000 0.826 192 K CB 1.780 34.161 32.500 -0.199 0.000 1.331 192 K HN -0.016 nan 8.250 nan 0.000 0.437 193 I N 2.373 122.769 120.570 -0.290 0.000 2.359 193 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 193 I C -1.076 174.772 176.117 -0.448 0.000 0.987 193 I CA -0.739 60.391 61.300 -0.284 0.000 1.225 193 I CB 0.722 38.580 38.000 -0.237 0.000 1.366 193 I HN 0.455 nan 8.210 nan 0.000 0.466 194 Y N 5.537 125.711 120.300 -0.210 0.000 2.447 194 Y HA 0.380 4.930 4.550 0.000 0.000 0.325 194 Y C -0.619 175.170 175.900 -0.184 0.000 0.976 194 Y CA -0.649 57.376 58.100 -0.124 0.000 1.280 194 Y CB 0.797 39.221 38.460 -0.061 0.000 1.104 194 Y HN 0.364 nan 8.280 nan 0.000 0.486 195 Y N 2.674 123.053 120.300 0.131 0.000 2.335 195 Y HA 0.133 4.682 4.550 -0.000 0.000 0.331 195 Y C 1.145 177.112 175.900 0.111 0.000 1.094 195 Y CA 0.290 58.453 58.100 0.105 0.000 1.253 195 Y CB 1.192 39.691 38.460 0.064 0.000 1.203 195 Y HN 0.664 nan 8.280 nan 0.000 0.508 196 Q N 1.017 120.981 119.800 0.274 0.000 2.581 196 Q HA 0.124 4.464 4.340 -0.000 0.000 0.222 196 Q C 0.069 176.163 176.000 0.158 0.000 0.904 196 Q CA 0.626 56.539 55.803 0.182 0.000 0.923 196 Q CB 0.795 29.620 28.738 0.146 0.000 1.117 196 Q HN 0.747 nan 8.270 nan 0.000 0.618 197 T N -1.208 113.452 114.554 0.176 0.000 2.901 197 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 197 T C -0.812 173.967 174.700 0.133 0.000 1.084 197 T CA -1.008 61.171 62.100 0.132 0.000 1.008 197 T CB 2.455 71.387 68.868 0.106 0.000 1.170 197 T HN -0.051 nan 8.240 nan 0.000 0.509 198 R N 0.185 120.745 120.500 0.100 0.000 2.740 198 R HA 0.572 4.912 4.340 -0.000 0.000 0.282 198 R C -1.007 175.360 176.300 0.111 0.000 0.969 198 R CA -1.102 55.047 56.100 0.081 0.000 0.918 198 R CB 1.787 32.120 30.300 0.055 0.000 1.175 198 R HN 0.577 nan 8.270 nan 0.000 0.464 199 L N 2.335 123.611 121.223 0.088 0.000 2.500 199 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 199 L C -0.006 176.953 176.870 0.149 0.000 1.149 199 L CA 0.579 55.490 54.840 0.119 0.000 0.897 199 L CB 0.246 42.270 42.059 -0.059 0.000 1.178 199 L HN 0.509 nan 8.230 nan 0.000 0.473 200 D N 4.457 124.966 120.400 0.182 0.000 3.168 200 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 200 D C -0.571 175.806 176.300 0.128 0.000 1.314 200 D CA 0.087 54.171 54.000 0.141 0.000 0.900 200 D CB -0.023 40.850 40.800 0.121 0.000 1.072 200 D HN 0.339 nan 8.370 nan 0.000 0.487 201 K N -0.611 119.863 120.400 0.122 0.000 2.480 201 K HA 0.382 4.702 4.320 -0.000 0.000 0.258 201 K C -0.774 175.843 176.600 0.027 0.000 0.990 201 K CA -1.035 55.286 56.287 0.057 0.000 0.857 201 K CB 1.827 34.348 32.500 0.035 0.000 1.384 201 K HN -0.213 nan 8.250 nan 0.000 0.446 202 V N 2.898 122.700 119.914 -0.187 0.000 2.521 202 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 202 V C -0.069 175.930 176.094 -0.157 0.000 1.034 202 V CA 0.071 62.158 62.300 -0.354 0.000 1.045 202 V CB -0.440 30.882 31.823 -0.835 0.000 0.974 202 V HN 0.893 nan 8.190 nan 0.000 0.480 203 H N 0.915 119.930 119.070 -0.092 0.000 2.990 203 H HA 0.689 5.245 4.556 -0.000 0.000 0.343 203 H C 0.547 175.880 175.328 0.009 0.000 1.270 203 H CA -0.160 55.883 56.048 -0.010 0.000 1.118 203 H CB 1.067 30.818 29.762 -0.019 0.000 1.861 203 H HN 0.701 nan 8.280 nan 0.000 0.544 204 T N -1.854 112.791 114.554 0.153 0.000 12.544 204 T HA -0.423 3.927 4.350 -0.000 0.000 0.384 204 T C 1.835 176.541 174.700 0.010 0.000 1.479 204 T CA 3.650 65.803 62.100 0.088 0.000 2.168 204 T CB -2.519 66.443 68.868 0.156 0.000 2.571 204 T HN 1.442 nan 8.240 nan 0.000 0.480 205 T N 0.231 114.769 114.554 -0.026 0.000 2.849 205 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 205 T C 1.863 176.530 174.700 -0.055 0.000 1.066 205 T CA 1.639 63.718 62.100 -0.037 0.000 1.130 205 T CB -0.476 68.369 68.868 -0.039 0.000 0.864 205 T HN 0.802 nan 8.240 nan 0.000 0.481 206 R N 0.906 121.345 120.500 -0.102 0.000 2.334 206 R HA 0.346 4.686 4.340 -0.000 0.000 0.216 206 R C 0.939 177.223 176.300 -0.028 0.000 0.905 206 R CA -0.132 55.912 56.100 -0.094 0.000 1.064 206 R CB 0.261 30.462 30.300 -0.165 0.000 1.046 206 R HN 0.296 nan 8.270 nan 0.000 0.508 207 S N 0.473 116.199 115.700 0.044 0.000 2.580 207 S HA 0.101 4.571 4.470 -0.000 0.000 0.274 207 S C 1.268 175.919 174.600 0.085 0.000 1.329 207 S CA -0.686 57.647 58.200 0.220 0.000 1.036 207 S CB 1.388 64.769 63.200 0.301 0.000 0.919 207 S HN 0.147 nan 8.310 nan 0.000 0.515 208 V N 2.246 122.151 119.914 -0.015 0.000 3.647 208 V HA 0.461 4.581 4.120 -0.000 0.000 0.279 208 V C -0.116 175.743 176.094 -0.392 0.000 1.314 208 V CA -0.016 62.151 62.300 -0.221 0.000 1.125 208 V CB -1.092 30.583 31.823 -0.247 0.000 0.907 208 V HN 0.638 nan 8.190 nan 0.000 0.434 209 F N 2.315 122.164 119.950 -0.169 0.000 2.413 209 F HA 0.622 5.149 4.527 -0.000 0.000 0.359 209 F C 0.244 175.939 175.800 -0.175 0.000 1.122 209 F CA -0.604 57.246 58.000 -0.251 0.000 1.160 209 F CB 0.618 39.374 39.000 -0.406 0.000 1.146 209 F HN 0.052 nan 8.300 nan 0.000 0.514 210 D N 3.057 123.464 120.400 0.012 0.000 2.505 210 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 210 D C -0.002 176.301 176.300 0.004 0.000 1.164 210 D CA -0.404 53.595 54.000 -0.001 0.000 0.870 210 D CB 1.686 42.480 40.800 -0.012 0.000 1.160 210 D HN 0.300 nan 8.370 nan 0.000 0.549 211 V N 1.430 121.346 119.914 0.004 0.000 3.121 211 V HA 0.223 4.343 4.120 -0.000 0.000 0.344 211 V C 1.332 177.453 176.094 0.044 0.000 1.390 211 V CA -0.082 62.235 62.300 0.028 0.000 1.177 211 V CB -0.031 31.819 31.823 0.044 0.000 1.163 211 V HN 0.414 nan 8.190 nan 0.000 0.484 212 T N 1.679 116.252 114.554 0.031 0.000 2.833 212 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 212 T C 1.622 176.340 174.700 0.028 0.000 1.054 212 T CA 2.225 64.344 62.100 0.031 0.000 1.135 212 T CB -0.283 68.597 68.868 0.021 0.000 0.869 212 T HN 0.589 nan 8.240 nan 0.000 0.466 213 N N 0.462 119.177 118.700 0.024 0.000 2.356 213 N HA 0.107 4.847 4.740 -0.000 0.000 0.178 213 N C 0.236 175.762 175.510 0.026 0.000 1.075 213 N CA 0.034 53.097 53.050 0.022 0.000 0.889 213 N CB 0.024 38.520 38.487 0.016 0.000 0.999 213 N HN 0.212 nan 8.380 nan 0.000 0.464 214 V N 3.455 123.390 119.914 0.034 0.000 2.599 214 V HA -0.058 4.062 4.120 -0.000 0.000 0.300 214 V C 1.213 177.332 176.094 0.041 0.000 1.034 214 V CA 0.360 62.684 62.300 0.040 0.000 1.115 214 V CB 0.803 32.657 31.823 0.052 0.000 0.934 214 V HN 0.317 nan 8.190 nan 0.000 0.485 215 D N 3.025 123.446 120.400 0.034 0.000 2.379 215 D HA 0.071 4.711 4.640 -0.000 0.000 0.218 215 D C 0.618 176.935 176.300 0.029 0.000 1.006 215 D CA 0.222 54.240 54.000 0.029 0.000 0.893 215 D CB 0.597 41.410 40.800 0.022 0.000 1.019 215 D HN 0.506 nan 8.370 nan 0.000 0.503 216 K N 0.301 120.721 120.400 0.033 0.000 2.535 216 K HA 0.411 4.731 4.320 -0.000 0.000 0.251 216 K C -1.437 175.188 176.600 0.042 0.000 0.942 216 K CA -0.642 55.665 56.287 0.033 0.000 0.798 216 K CB 1.905 34.421 32.500 0.027 0.000 1.267 216 K HN -0.058 nan 8.250 nan 0.000 0.434 217 L N 4.617 125.869 121.223 0.048 0.000 2.334 217 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 217 L C -1.947 174.952 176.870 0.049 0.000 1.075 217 L CA -2.188 52.687 54.840 0.059 0.000 0.804 217 L CB 1.047 43.159 42.059 0.088 0.000 1.174 217 L HN 0.563 nan 8.230 nan 0.000 0.438 218 P HA 0.052 nan 4.420 nan 0.000 0.266 218 P C -0.780 176.550 177.300 0.050 0.000 1.195 218 P CA -0.255 62.873 63.100 0.048 0.000 0.768 218 P CB 0.563 32.293 31.700 0.050 0.000 0.838 219 A N 2.812 125.661 122.820 0.049 0.000 2.409 219 A HA 0.436 4.755 4.320 -0.000 0.000 0.267 219 A C -0.325 177.290 177.584 0.052 0.000 1.127 219 A CA -0.065 52.000 52.037 0.047 0.000 0.795 219 A CB -0.043 18.986 19.000 0.048 0.000 1.061 219 A HN 0.376 nan 8.150 nan 0.000 0.502 220 V N 4.210 124.153 119.914 0.050 0.000 2.525 220 V HA 0.304 4.424 4.120 -0.000 0.000 0.299 220 V C -0.909 175.213 176.094 0.046 0.000 1.034 220 V CA -0.834 61.500 62.300 0.057 0.000 0.863 220 V CB 1.836 33.702 31.823 0.071 0.000 0.999 220 V HN 0.945 nan 8.190 nan 0.000 0.423 221 D N 3.384 123.809 120.400 0.041 0.000 2.332 221 D HA 0.653 5.293 4.640 -0.000 0.000 0.252 221 D C -0.426 175.896 176.300 0.035 0.000 1.050 221 D CA -0.186 53.828 54.000 0.023 0.000 0.970 221 D CB 2.194 42.994 40.800 -0.000 0.000 1.141 221 D HN 0.350 nan 8.370 nan 0.000 0.485 222 I N 1.490 122.077 120.570 0.027 0.000 2.439 222 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 222 I C -0.457 175.685 176.117 0.042 0.000 1.021 222 I CA -0.533 60.796 61.300 0.049 0.000 1.091 222 I CB 1.434 39.469 38.000 0.060 0.000 1.242 222 I HN 0.050 nan 8.210 nan 0.000 0.439 223 I N 5.807 126.406 120.570 0.049 0.000 2.404 223 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 223 I C -0.708 175.524 176.117 0.191 0.000 0.992 223 I CA -0.844 60.478 61.300 0.036 0.000 1.149 223 I CB 1.686 39.526 38.000 -0.267 0.000 1.315 223 I HN 0.432 nan 8.210 nan 0.000 0.446 224 Y N 4.116 124.480 120.300 0.107 0.000 2.309 224 Y HA 0.500 5.050 4.550 -0.000 0.000 0.327 224 Y C 0.692 176.763 175.900 0.284 0.000 1.172 224 Y CA -0.197 57.998 58.100 0.158 0.000 1.280 224 Y CB 1.489 40.054 38.460 0.174 0.000 1.234 224 Y HN 0.554 nan 8.280 nan 0.000 0.512 225 G N 5.152 113.823 108.800 -0.215 0.000 2.343 225 G HA2 0.498 4.458 3.960 -0.000 0.000 0.319 225 G HA3 0.498 4.458 3.960 -0.000 0.000 0.319 225 G C -1.977 172.949 174.900 0.043 0.000 1.126 225 G CA -0.343 44.730 45.100 -0.045 0.000 0.889 225 G HN 0.751 nan 8.290 nan 0.000 0.457 226 Y N -1.457 118.862 120.300 0.032 0.000 2.779 226 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 226 Y C -0.305 175.632 175.900 0.060 0.000 1.252 226 Y CA -1.590 56.542 58.100 0.053 0.000 1.072 226 Y CB 0.654 39.204 38.460 0.151 0.000 1.343 226 Y HN 0.460 nan 8.280 nan 0.000 0.450 227 Q N 1.822 121.753 119.800 0.217 0.000 2.300 227 Q HA 0.103 4.442 4.340 -0.000 0.000 0.280 227 Q C -0.694 175.367 176.000 0.102 0.000 1.033 227 Q CA 1.238 57.109 55.803 0.113 0.000 0.903 227 Q CB 0.069 28.881 28.738 0.122 0.000 1.195 227 Q HN 0.729 nan 8.270 nan 0.000 0.386 228 D N 1.301 121.700 120.400 -0.002 0.000 2.981 228 D HA -0.137 4.503 4.640 -0.000 0.000 0.223 228 D C -0.755 175.466 176.300 -0.131 0.000 1.151 228 D CA 1.124 55.115 54.000 -0.014 0.000 0.827 228 D CB -0.881 39.961 40.800 0.071 0.000 1.101 228 D HN 0.735 nan 8.370 nan 0.000 0.426 229 D N 0.504 120.668 120.400 -0.393 0.000 2.450 229 D HA 0.179 4.818 4.640 -0.000 0.000 0.247 229 D C -2.163 173.942 176.300 -0.324 0.000 1.162 229 D CA -0.974 52.615 54.000 -0.686 0.000 0.879 229 D CB 0.548 40.823 40.800 -0.876 0.000 1.163 229 D HN 0.095 nan 8.370 nan 0.000 0.472 230 P HA 0.089 nan 4.420 nan 0.000 0.275 230 P C 0.297 177.410 177.300 -0.313 0.000 1.228 230 P CA -0.300 62.524 63.100 -0.460 0.000 0.786 230 P CB 1.336 32.365 31.700 -1.119 0.000 0.927 231 E N 2.037 122.125 120.200 -0.187 0.000 2.299 231 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 231 E C 1.225 177.899 176.600 0.123 0.000 0.998 231 E CA 0.497 56.911 56.400 0.023 0.000 0.851 231 E CB -0.332 29.362 29.700 -0.009 0.000 0.795 231 E HN 0.526 nan 8.360 nan 0.000 0.492 232 Y N -0.953 119.424 120.300 0.128 0.000 2.569 232 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 232 Y C 1.805 177.762 175.900 0.096 0.000 1.144 232 Y CA 0.371 58.533 58.100 0.103 0.000 1.321 232 Y CB -0.431 38.072 38.460 0.071 0.000 0.982 232 Y HN 0.019 nan 8.280 nan 0.000 0.558 233 M N -0.448 119.191 119.600 0.064 0.000 2.156 233 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 233 M C 1.591 177.860 176.300 -0.052 0.000 1.067 233 M CA 1.400 56.696 55.300 -0.008 0.000 1.131 233 M CB -1.338 31.148 32.600 -0.192 0.000 1.368 233 M HN 0.418 nan 8.290 nan 0.000 0.416 234 Y N 1.010 121.329 120.300 0.032 0.000 2.242 234 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 234 Y C 2.226 178.161 175.900 0.058 0.000 1.137 234 Y CA 0.997 59.115 58.100 0.030 0.000 1.181 234 Y CB -0.702 37.749 38.460 -0.014 0.000 0.989 234 Y HN 0.287 nan 8.280 nan 0.000 0.527 235 D N -0.150 120.388 120.400 0.230 0.000 2.144 235 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 235 D C 2.237 178.636 176.300 0.164 0.000 0.984 235 D CA 1.350 55.455 54.000 0.175 0.000 0.834 235 D CB -0.448 40.456 40.800 0.174 0.000 0.955 235 D HN 0.348 nan 8.370 nan 0.000 0.465 236 A N 0.402 123.326 122.820 0.173 0.000 1.969 236 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 236 A C 2.399 180.110 177.584 0.212 0.000 1.169 236 A CA 1.410 53.563 52.037 0.194 0.000 0.635 236 A CB -0.300 18.786 19.000 0.143 0.000 0.810 236 A HN 0.134 nan 8.150 nan 0.000 0.445 237 S N -0.178 115.598 115.700 0.127 0.000 2.387 237 S HA -0.021 4.449 4.470 -0.000 0.000 0.226 237 S C 1.764 176.449 174.600 0.141 0.000 1.026 237 S CA 1.204 59.469 58.200 0.107 0.000 0.972 237 S CB -0.392 62.844 63.200 0.060 0.000 0.814 237 S HN 0.562 nan 8.310 nan 0.000 0.477 238 I N 1.573 122.224 120.570 0.135 0.000 2.252 238 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 238 I C 2.518 178.692 176.117 0.094 0.000 1.102 238 I CA 1.106 62.471 61.300 0.107 0.000 1.385 238 I CB -0.286 37.770 38.000 0.095 0.000 1.064 238 I HN 0.237 nan 8.210 nan 0.000 0.414 239 K N 0.750 121.214 120.400 0.108 0.000 2.063 239 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 239 K C 1.503 178.063 176.600 -0.067 0.000 1.048 239 K CA 1.751 58.051 56.287 0.022 0.000 0.928 239 K CB -0.109 32.402 32.500 0.019 0.000 0.713 239 K HN 0.398 nan 8.250 nan 0.000 0.442 240 H N -0.918 118.172 119.070 0.034 0.000 2.536 240 H HA 0.214 4.770 4.556 -0.000 0.000 0.276 240 H C 0.463 175.809 175.328 0.030 0.000 1.019 240 H CA 0.516 56.581 56.048 0.029 0.000 1.159 240 H CB 0.455 30.234 29.762 0.028 0.000 1.373 240 H HN 0.468 nan 8.280 nan 0.000 0.584 241 G N 1.568 110.432 108.800 0.107 0.000 2.412 241 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.297 241 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.297 241 G C 0.480 175.429 174.900 0.082 0.000 0.965 241 G CA 0.415 45.561 45.100 0.077 0.000 1.134 241 G HN 0.490 nan 8.290 nan 0.000 0.511 242 V N -2.833 117.136 119.914 0.093 0.000 2.924 242 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 242 V C 1.391 177.526 176.094 0.069 0.000 1.073 242 V CA -0.138 62.209 62.300 0.078 0.000 1.098 242 V CB 1.297 33.164 31.823 0.072 0.000 1.000 242 V HN 0.130 nan 8.190 nan 0.000 0.484 243 K N 2.437 122.876 120.400 0.064 0.000 2.243 243 K HA 0.294 4.614 4.320 -0.000 0.000 0.201 243 K C 0.711 177.353 176.600 0.069 0.000 1.051 243 K CA 1.128 57.452 56.287 0.063 0.000 0.970 243 K CB 0.237 32.772 32.500 0.059 0.000 0.755 243 K HN 1.012 nan 8.250 nan 0.000 0.465 244 G N 0.352 109.195 108.800 0.073 0.000 2.690 244 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 244 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 244 G C -1.345 173.604 174.900 0.082 0.000 1.399 244 G CA -0.618 44.531 45.100 0.081 0.000 0.890 244 G HN -0.013 nan 8.290 nan 0.000 0.485 245 I N 0.773 121.396 120.570 0.089 0.000 2.534 245 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 245 I C -0.653 175.529 176.117 0.109 0.000 1.077 245 I CA -1.033 60.325 61.300 0.096 0.000 1.051 245 I CB 2.500 40.572 38.000 0.120 0.000 1.234 245 I HN 0.132 nan 8.210 nan 0.000 0.425 246 V N 6.121 126.101 119.914 0.109 0.000 2.370 246 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 246 V C -0.831 175.360 176.094 0.162 0.000 1.029 246 V CA -0.626 61.743 62.300 0.116 0.000 0.870 246 V CB 1.386 33.270 31.823 0.101 0.000 0.984 246 V HN 0.497 nan 8.190 nan 0.000 0.451 247 Y N 4.924 125.243 120.300 0.032 0.000 2.454 247 Y HA 0.611 5.160 4.550 -0.000 0.000 0.345 247 Y C 0.568 176.470 175.900 0.002 0.000 0.970 247 Y CA -1.305 56.818 58.100 0.039 0.000 1.204 247 Y CB 0.900 39.401 38.460 0.069 0.000 1.122 247 Y HN 0.681 nan 8.280 nan 0.000 0.514 248 A N 6.017 128.629 122.820 -0.347 0.000 3.026 248 A HA 0.443 4.762 4.320 -0.000 0.000 0.272 248 A C 0.920 177.975 177.584 -0.881 0.000 1.782 248 A CA 0.243 52.018 52.037 -0.437 0.000 1.451 248 A CB -1.303 17.599 19.000 -0.165 0.000 1.081 248 A HN 0.975 nan 8.150 nan 0.000 0.611 249 G N 0.731 108.827 108.800 -1.174 0.000 2.606 249 G HA2 0.437 4.397 3.960 -0.000 0.000 0.252 249 G HA3 0.437 4.397 3.960 -0.000 0.000 0.252 249 G C 0.201 174.814 174.900 -0.477 0.000 1.206 249 G CA -0.741 43.665 45.100 -1.156 0.000 0.861 249 G HN 0.600 nan 8.290 nan 0.000 0.561 250 M N 1.578 121.027 119.600 -0.252 0.000 2.217 250 M HA 0.335 4.815 4.480 -0.000 0.000 0.352 250 M C 1.368 177.620 176.300 -0.081 0.000 1.376 250 M CA 1.277 56.499 55.300 -0.131 0.000 1.107 250 M CB 0.553 33.129 32.600 -0.040 0.000 1.723 250 M HN 1.085 nan 8.290 nan 0.000 0.461 251 G N 2.641 111.397 108.800 -0.073 0.000 2.622 251 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.307 251 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.307 251 G C 0.109 174.982 174.900 -0.047 0.000 1.226 251 G CA 0.043 45.116 45.100 -0.044 0.000 0.997 251 G HN 1.091 nan 8.290 nan 0.000 0.551 252 A N 0.905 123.712 122.820 -0.021 0.000 3.091 252 A HA 0.651 4.971 4.320 -0.000 0.000 0.264 252 A C 1.909 179.494 177.584 0.002 0.000 1.673 252 A CA 1.351 53.382 52.037 -0.011 0.000 1.362 252 A CB -1.170 17.831 19.000 0.003 0.000 1.137 252 A HN 2.804 nan 8.150 nan 0.000 0.617 253 G N 0.686 109.473 108.800 -0.022 0.000 2.233 253 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.270 253 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.270 253 G C 0.422 175.423 174.900 0.168 0.000 1.011 253 G CA 0.545 45.666 45.100 0.035 0.000 0.762 253 G HN 0.838 nan 8.290 nan 0.000 0.511 254 S N -0.497 115.266 115.700 0.105 0.000 2.533 254 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 254 S C 0.727 175.448 174.600 0.203 0.000 1.304 254 S CA 0.096 58.362 58.200 0.110 0.000 1.063 254 S CB 1.720 64.948 63.200 0.047 0.000 0.881 254 S HN 1.471 nan 8.310 nan 0.000 0.493 255 V N 1.428 121.394 119.914 0.087 0.000 2.612 255 V HA 0.800 4.920 4.120 -0.000 0.000 0.301 255 V C 0.358 176.424 176.094 -0.048 0.000 1.046 255 V CA -0.992 61.291 62.300 -0.027 0.000 0.946 255 V CB 1.374 33.060 31.823 -0.228 0.000 1.003 255 V HN 0.867 nan 8.190 nan 0.000 0.459 256 S N 3.298 118.957 115.700 -0.068 0.000 2.686 256 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 256 S C 1.019 175.552 174.600 -0.111 0.000 1.194 256 S CA -0.062 58.095 58.200 -0.072 0.000 0.990 256 S CB 0.952 64.109 63.200 -0.072 0.000 1.029 256 S HN 1.044 nan 8.310 nan 0.000 0.560 257 K N 0.462 120.807 120.400 -0.090 0.000 2.147 257 K HA -0.086 4.233 4.320 -0.000 0.000 0.205 257 K C 1.925 178.450 176.600 -0.125 0.000 1.049 257 K CA 1.002 57.231 56.287 -0.096 0.000 0.936 257 K CB -0.250 32.210 32.500 -0.066 0.000 0.722 257 K HN 0.541 nan 8.250 nan 0.000 0.446 258 R N 0.579 121.001 120.500 -0.130 0.000 2.093 258 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 258 R C 2.670 178.821 176.300 -0.248 0.000 1.101 258 R CA 1.095 57.106 56.100 -0.150 0.000 0.979 258 R CB -0.389 29.840 30.300 -0.117 0.000 0.877 258 R HN 0.439 nan 8.270 nan 0.000 0.441 259 G N 1.047 109.684 108.800 -0.273 0.000 2.408 259 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 259 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 259 G C 1.115 175.666 174.900 -0.583 0.000 1.150 259 G CA 0.729 45.549 45.100 -0.466 0.000 0.776 259 G HN 0.236 nan 8.290 nan 0.000 0.542 260 D N 1.333 121.511 120.400 -0.370 0.000 2.097 260 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 260 D C 2.756 178.878 176.300 -0.295 0.000 0.989 260 D CA 1.348 55.168 54.000 -0.300 0.000 0.827 260 D CB -0.326 40.360 40.800 -0.190 0.000 0.966 260 D HN 0.220 nan 8.370 nan 0.000 0.456 261 A N 0.388 123.051 122.820 -0.261 0.000 1.933 261 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 261 A C 2.401 179.822 177.584 -0.272 0.000 1.175 261 A CA 2.099 54.009 52.037 -0.211 0.000 0.628 261 A CB -1.080 17.830 19.000 -0.150 0.000 0.814 261 A HN 0.382 nan 8.150 nan 0.000 0.444 262 G N -0.201 108.320 108.800 -0.465 0.000 2.408 262 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 262 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 262 G C 1.513 176.066 174.900 -0.579 0.000 1.150 262 G CA 1.026 45.755 45.100 -0.619 0.000 0.776 262 G HN 0.473 nan 8.290 nan 0.000 0.542 263 I N 0.057 120.245 120.570 -0.637 0.000 2.233 263 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 263 I C 2.990 179.002 176.117 -0.174 0.000 1.093 263 I CA 0.777 61.875 61.300 -0.336 0.000 1.380 263 I CB -0.170 37.631 38.000 -0.331 0.000 1.067 263 I HN 0.080 nan 8.210 nan 0.000 0.413 264 R N 0.691 121.085 120.500 -0.177 0.000 2.115 264 R HA -0.176 4.163 4.340 -0.000 0.000 0.230 264 R C 2.256 178.512 176.300 -0.074 0.000 1.111 264 R CA 1.015 57.051 56.100 -0.107 0.000 0.976 264 R CB -0.262 29.977 30.300 -0.103 0.000 0.870 264 R HN 0.318 nan 8.270 nan 0.000 0.445 265 K N 0.724 121.073 120.400 -0.085 0.000 2.155 265 K HA -0.049 4.270 4.320 -0.000 0.000 0.203 265 K C 1.971 178.566 176.600 -0.008 0.000 1.052 265 K CA 1.126 57.389 56.287 -0.041 0.000 0.948 265 K CB 0.037 32.515 32.500 -0.037 0.000 0.728 265 K HN 0.133 nan 8.250 nan 0.000 0.448 266 A N 1.232 124.050 122.820 -0.003 0.000 1.897 266 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 266 A C 1.708 179.306 177.584 0.023 0.000 1.181 266 A CA 1.239 53.298 52.037 0.037 0.000 0.620 266 A CB -0.307 18.741 19.000 0.079 0.000 0.821 266 A HN 0.403 nan 8.150 nan 0.000 0.443 267 E N 0.493 120.693 120.200 0.000 0.000 2.204 267 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 267 E C 2.087 178.688 176.600 0.002 0.000 0.989 267 E CA 1.172 57.573 56.400 0.000 0.000 0.824 267 E CB -0.142 29.548 29.700 -0.016 0.000 0.756 267 E HN 0.781 nan 8.360 nan 0.000 0.477 268 S N 0.409 116.107 115.700 -0.003 0.000 2.522 268 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 268 S C 1.547 176.152 174.600 0.009 0.000 0.986 268 S CA 0.426 58.626 58.200 -0.000 0.000 0.929 268 S CB 0.176 63.372 63.200 -0.006 0.000 0.769 268 S HN -0.005 nan 8.310 nan 0.000 0.529 269 K N 0.658 121.068 120.400 0.016 0.000 2.358 269 K HA 0.321 4.641 4.320 -0.000 0.000 0.197 269 K C 1.276 177.892 176.600 0.027 0.000 1.025 269 K CA 0.541 56.841 56.287 0.023 0.000 1.104 269 K CB 0.203 32.722 32.500 0.030 0.000 0.855 269 K HN 0.543 nan 8.250 nan 0.000 0.531 270 G N 1.712 110.528 108.800 0.026 0.000 2.175 270 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 270 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 270 G C 0.187 175.110 174.900 0.039 0.000 0.982 270 G CA -0.202 44.916 45.100 0.030 0.000 0.641 270 G HN 0.273 nan 8.290 nan 0.000 0.527 271 I N 1.540 122.135 120.570 0.042 0.000 2.471 271 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 271 I C 0.864 177.010 176.117 0.049 0.000 1.079 271 I CA -0.634 60.697 61.300 0.052 0.000 1.398 271 I CB 1.381 39.418 38.000 0.062 0.000 1.403 271 I HN -0.125 nan 8.210 nan 0.000 0.530 272 V N 7.887 127.836 119.914 0.057 0.000 2.427 272 V HA 0.137 4.257 4.120 -0.000 0.000 0.268 272 V C 0.258 176.382 176.094 0.051 0.000 1.046 272 V CA -0.385 61.948 62.300 0.054 0.000 0.970 272 V CB 1.142 33.010 31.823 0.074 0.000 1.001 272 V HN 0.388 nan 8.190 nan 0.000 0.476 273 V N 6.194 126.125 119.914 0.030 0.000 2.398 273 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 273 V C -0.076 176.007 176.094 -0.017 0.000 1.026 273 V CA -0.547 61.772 62.300 0.031 0.000 0.868 273 V CB 1.872 33.715 31.823 0.033 0.000 0.982 273 V HN 0.589 nan 8.190 nan 0.000 0.443 274 V N 5.738 125.637 119.914 -0.026 0.000 2.409 274 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 274 V C 0.228 176.305 176.094 -0.029 0.000 1.020 274 V CA -0.827 61.387 62.300 -0.144 0.000 0.848 274 V CB 1.666 33.289 31.823 -0.333 0.000 0.990 274 V HN 0.788 nan 8.190 nan 0.000 0.430 275 R N 2.806 123.295 120.500 -0.018 0.000 2.248 275 R HA 0.427 4.766 4.340 -0.000 0.000 0.337 275 R C 0.325 176.629 176.300 0.007 0.000 1.085 275 R CA 0.045 56.209 56.100 0.106 0.000 0.934 275 R CB 1.113 31.500 30.300 0.145 0.000 1.034 275 R HN 0.744 nan 8.270 nan 0.000 0.465 276 S N 1.251 116.937 115.700 -0.022 0.000 2.561 276 S HA 0.483 4.953 4.470 -0.000 0.000 0.282 276 S C -0.361 174.157 174.600 -0.137 0.000 1.123 276 S CA -0.494 57.671 58.200 -0.059 0.000 1.011 276 S CB 1.422 64.604 63.200 -0.030 0.000 1.244 276 S HN 0.455 nan 8.310 nan 0.000 0.503 277 S N -1.040 114.584 115.700 -0.127 0.000 2.541 277 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 277 S C 0.253 174.759 174.600 -0.157 0.000 1.112 277 S CA -0.759 57.344 58.200 -0.162 0.000 0.925 277 S CB 1.208 64.354 63.200 -0.091 0.000 1.067 277 S HN 0.741 nan 8.310 nan 0.000 0.479 278 R N 1.573 121.941 120.500 -0.220 0.000 2.297 278 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 278 R C 1.507 177.773 176.300 -0.058 0.000 0.943 278 R CA 1.191 57.192 56.100 -0.166 0.000 1.038 278 R CB -1.034 29.022 30.300 -0.406 0.000 0.957 278 R HN 0.671 nan 8.270 nan 0.000 0.484 279 T N -2.469 112.045 114.554 -0.066 0.000 2.684 279 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 279 T C 1.759 176.449 174.700 -0.017 0.000 1.036 279 T CA 1.451 63.531 62.100 -0.034 0.000 1.148 279 T CB -0.292 68.555 68.868 -0.035 0.000 0.863 279 T HN 0.506 nan 8.240 nan 0.000 0.436 280 G N 0.225 109.014 108.800 -0.018 0.000 2.296 280 G HA2 0.065 4.025 3.960 -0.000 0.000 0.188 280 G HA3 0.065 4.025 3.960 -0.000 0.000 0.188 280 G C 0.277 175.169 174.900 -0.013 0.000 1.000 280 G CA 0.286 45.379 45.100 -0.012 0.000 0.672 280 G HN 1.708 nan 8.290 nan 0.000 0.483 281 S N -1.539 114.153 115.700 -0.015 0.000 2.643 281 S HA 0.877 5.347 4.470 -0.000 0.000 0.266 281 S C 0.220 174.814 174.600 -0.011 0.000 1.130 281 S CA 0.705 58.898 58.200 -0.012 0.000 0.817 281 S CB 1.502 64.686 63.200 -0.026 0.000 1.107 281 S HN 2.557 nan 8.310 nan 0.000 0.471 282 G N -0.069 108.728 108.800 -0.006 0.000 2.603 282 G HA2 0.180 4.139 3.960 -0.000 0.000 0.686 282 G HA3 0.180 4.139 3.960 -0.000 0.000 0.686 282 G C -1.338 173.574 174.900 0.020 0.000 1.286 282 G CA -0.524 44.575 45.100 -0.000 0.000 0.871 282 G HN 1.139 nan 8.290 nan 0.000 0.568 283 I N 0.506 121.092 120.570 0.026 0.000 2.331 283 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 283 I C 0.780 176.922 176.117 0.041 0.000 0.998 283 I CA -0.659 60.671 61.300 0.049 0.000 1.267 283 I CB 1.205 39.240 38.000 0.058 0.000 1.386 283 I HN 0.351 nan 8.210 nan 0.000 0.476 284 V N 9.324 129.267 119.914 0.048 0.000 2.334 284 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 284 V C -1.889 174.243 176.094 0.062 0.000 1.040 284 V CA -1.339 60.983 62.300 0.036 0.000 0.866 284 V CB 0.960 32.793 31.823 0.017 0.000 1.019 284 V HN 0.605 nan 8.190 nan 0.000 0.468 285 P HA 0.384 nan 4.420 nan 0.000 0.281 285 P C -2.779 174.561 177.300 0.067 0.000 1.249 285 P CA -2.122 61.021 63.100 0.071 0.000 0.810 285 P CB 0.374 32.101 31.700 0.045 0.000 1.008 286 P HA 0.204 nan 4.420 nan 0.000 0.268 286 P C -0.710 176.611 177.300 0.036 0.000 1.205 286 P CA 0.726 63.866 63.100 0.067 0.000 0.771 286 P CB 0.192 31.935 31.700 0.072 0.000 0.858 287 D N 0.997 121.413 120.400 0.025 0.000 2.764 287 D HA 0.376 5.016 4.640 -0.000 0.000 0.227 287 D C 0.379 176.682 176.300 0.005 0.000 1.347 287 D CA -0.595 53.413 54.000 0.013 0.000 0.953 287 D CB 1.250 42.056 40.800 0.010 0.000 1.476 287 D HN 0.169 nan 8.370 nan 0.000 0.585 288 A N 2.418 125.240 122.820 0.003 0.000 2.066 288 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 288 A C 1.862 179.440 177.584 -0.009 0.000 1.157 288 A CA 1.360 53.395 52.037 -0.002 0.000 0.670 288 A CB -0.226 18.773 19.000 -0.001 0.000 0.804 288 A HN 0.561 nan 8.150 nan 0.000 0.453 289 G N -1.298 107.496 108.800 -0.010 0.000 2.650 289 G HA2 0.174 4.134 3.960 -0.000 0.000 0.214 289 G HA3 0.174 4.134 3.960 -0.000 0.000 0.214 289 G C 0.668 175.554 174.900 -0.024 0.000 1.136 289 G CA 0.078 45.168 45.100 -0.016 0.000 0.789 289 G HN 0.576 nan 8.290 nan 0.000 0.536 290 Q N -0.064 119.722 119.800 -0.023 0.000 2.348 290 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 290 Q C -2.602 173.374 176.000 -0.040 0.000 1.067 290 Q CA -2.003 53.779 55.803 -0.035 0.000 0.839 290 Q CB 2.574 31.297 28.738 -0.025 0.000 1.354 290 Q HN 0.013 nan 8.270 nan 0.000 0.447 291 P HA 0.354 nan 4.420 nan 0.000 0.278 291 P C -0.342 176.924 177.300 -0.057 0.000 1.266 291 P CA 0.069 63.130 63.100 -0.064 0.000 0.807 291 P CB 0.516 32.159 31.700 -0.095 0.000 1.094 292 G N -0.862 107.910 108.800 -0.047 0.000 2.787 292 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.685 292 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.685 292 G C -0.770 174.105 174.900 -0.041 0.000 1.437 292 G CA -0.707 44.369 45.100 -0.040 0.000 0.872 292 G HN 0.530 nan 8.290 nan 0.000 0.566 293 L N -0.506 120.676 121.223 -0.069 0.000 2.469 293 L HA 0.720 5.060 4.340 -0.000 0.000 0.253 293 L C 1.283 178.067 176.870 -0.142 0.000 1.143 293 L CA -0.867 53.913 54.840 -0.101 0.000 0.804 293 L CB 1.064 43.031 42.059 -0.154 0.000 1.214 293 L HN 0.917 nan 8.230 nan 0.000 0.476 294 V N -2.045 117.775 119.914 -0.157 0.000 2.630 294 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 294 V C 0.446 176.365 176.094 -0.292 0.000 1.046 294 V CA -0.479 61.735 62.300 -0.143 0.000 0.934 294 V CB 1.335 33.150 31.823 -0.013 0.000 1.003 294 V HN 0.831 nan 8.190 nan 0.000 0.451 295 A N 1.195 123.902 122.820 -0.188 0.000 2.337 295 A HA 0.312 4.632 4.320 -0.000 0.000 0.227 295 A C 0.854 178.506 177.584 0.115 0.000 1.259 295 A CA 0.779 52.762 52.037 -0.090 0.000 0.870 295 A CB -1.270 17.725 19.000 -0.009 0.000 0.927 295 A HN 1.459 nan 8.150 nan 0.000 0.497 296 D N -0.714 119.715 120.400 0.048 0.000 3.685 296 D HA -0.289 4.351 4.640 -0.000 0.000 0.152 296 D C 1.152 177.524 176.300 0.120 0.000 0.966 296 D CA 3.019 57.091 54.000 0.121 0.000 1.085 296 D CB -1.100 39.794 40.800 0.156 0.000 0.521 296 D HN 0.617 nan 8.370 nan 0.000 0.543 297 S N -0.525 115.260 115.700 0.142 0.000 2.557 297 S HA 0.354 4.824 4.470 -0.000 0.000 0.223 297 S C 0.719 175.381 174.600 0.102 0.000 0.969 297 S CA -0.480 57.791 58.200 0.118 0.000 0.927 297 S CB -0.181 63.108 63.200 0.148 0.000 0.806 297 S HN 0.405 nan 8.310 nan 0.000 0.489 298 L N 3.487 124.770 121.223 0.100 0.000 2.380 298 L HA 0.334 4.673 4.340 -0.000 0.000 0.273 298 L C 0.927 177.817 176.870 0.034 0.000 1.138 298 L CA -0.473 54.392 54.840 0.041 0.000 0.832 298 L CB 0.947 43.053 42.059 0.078 0.000 1.124 298 L HN 0.370 nan 8.230 nan 0.000 0.454 299 S N 2.753 118.446 115.700 -0.012 0.000 2.600 299 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 299 S C -1.871 172.737 174.600 0.015 0.000 1.325 299 S CA -1.127 57.071 58.200 -0.004 0.000 1.002 299 S CB 0.853 64.044 63.200 -0.015 0.000 0.921 299 S HN 0.406 nan 8.310 nan 0.000 0.554 300 P HA -0.099 nan 4.420 nan 0.000 0.216 300 P C 1.606 178.936 177.300 0.051 0.000 1.153 300 P CA 2.089 65.210 63.100 0.034 0.000 0.858 300 P CB -0.299 31.418 31.700 0.029 0.000 0.789 301 A N -0.071 122.770 122.820 0.035 0.000 1.877 301 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 301 A C 2.091 179.701 177.584 0.044 0.000 1.186 301 A CA 1.863 53.924 52.037 0.039 0.000 0.620 301 A CB -1.047 17.969 19.000 0.028 0.000 0.822 301 A HN 0.158 nan 8.150 nan 0.000 0.443 302 K N -0.101 120.292 120.400 -0.012 0.000 2.155 302 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 302 K C 2.214 178.832 176.600 0.031 0.000 1.052 302 K CA 1.205 57.444 56.287 -0.080 0.000 0.948 302 K CB -0.124 32.117 32.500 -0.432 0.000 0.728 302 K HN 0.392 nan 8.250 nan 0.000 0.448 303 S N 1.137 116.895 115.700 0.097 0.000 2.399 303 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 303 S C 1.875 176.638 174.600 0.273 0.000 1.022 303 S CA 1.026 59.403 58.200 0.294 0.000 0.983 303 S CB -0.117 63.270 63.200 0.310 0.000 0.803 303 S HN 0.316 nan 8.310 nan 0.000 0.480 304 R N 1.024 121.624 120.500 0.166 0.000 2.066 304 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 304 R C 1.946 178.314 176.300 0.113 0.000 1.131 304 R CA 1.299 57.480 56.100 0.137 0.000 0.955 304 R CB -0.301 30.058 30.300 0.100 0.000 0.851 304 R HN 0.251 nan 8.270 nan 0.000 0.432 305 I N 1.345 121.987 120.570 0.121 0.000 2.127 305 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 305 I C 2.419 178.480 176.117 -0.093 0.000 1.075 305 I CA 1.053 62.410 61.300 0.095 0.000 1.334 305 I CB -1.274 36.855 38.000 0.216 0.000 1.040 305 I HN 0.310 nan 8.210 nan 0.000 0.405 306 L N 0.535 121.698 121.223 -0.100 0.000 2.083 306 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 306 L C 2.288 178.957 176.870 -0.334 0.000 1.083 306 L CA 1.539 56.126 54.840 -0.422 0.000 0.752 306 L CB -0.786 40.933 42.059 -0.568 0.000 0.899 306 L HN 0.153 nan 8.230 nan 0.000 0.433 307 L N -0.909 120.310 121.223 -0.006 0.000 2.056 307 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 307 L C 2.358 179.247 176.870 0.032 0.000 1.078 307 L CA 1.891 56.820 54.840 0.147 0.000 0.749 307 L CB -0.475 41.743 42.059 0.266 0.000 0.901 307 L HN 0.307 nan 8.230 nan 0.000 0.433 308 M N -1.257 118.342 119.600 -0.002 0.000 2.080 308 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 308 M C 2.168 178.426 176.300 -0.069 0.000 1.068 308 M CA 1.913 57.212 55.300 -0.001 0.000 1.109 308 M CB -0.535 32.090 32.600 0.042 0.000 1.342 308 M HN 0.255 nan 8.290 nan 0.000 0.405 309 L N -0.490 120.589 121.223 -0.240 0.000 2.156 309 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 309 L C 2.753 179.515 176.870 -0.181 0.000 1.095 309 L CA 0.803 55.419 54.840 -0.373 0.000 0.770 309 L CB -0.844 40.646 42.059 -0.948 0.000 0.914 309 L HN 0.287 nan 8.230 nan 0.000 0.439 310 A N -0.057 122.656 122.820 -0.178 0.000 2.066 310 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 310 A C 2.167 179.802 177.584 0.085 0.000 1.157 310 A CA 0.940 52.991 52.037 0.023 0.000 0.670 310 A CB -0.438 18.593 19.000 0.052 0.000 0.804 310 A HN 0.378 nan 8.150 nan 0.000 0.453 311 L N -0.010 121.248 121.223 0.058 0.000 2.478 311 L HA -0.055 4.285 4.340 -0.000 0.000 0.223 311 L C 2.502 179.405 176.870 0.056 0.000 1.140 311 L CA 1.355 56.237 54.840 0.070 0.000 0.842 311 L CB -0.313 41.785 42.059 0.066 0.000 0.953 311 L HN 0.601 nan 8.230 nan 0.000 0.452 312 T N -4.772 109.808 114.554 0.044 0.000 3.081 312 T HA 0.041 4.391 4.350 -0.000 0.000 0.255 312 T C 1.702 176.424 174.700 0.037 0.000 1.113 312 T CA 0.128 62.251 62.100 0.038 0.000 1.082 312 T CB 0.196 69.083 68.868 0.031 0.000 0.939 312 T HN 0.081 nan 8.240 nan 0.000 0.506 313 K N 0.530 120.957 120.400 0.045 0.000 2.273 313 K HA 0.313 4.633 4.320 -0.000 0.000 0.206 313 K C 1.124 177.762 176.600 0.063 0.000 1.072 313 K CA 0.670 56.975 56.287 0.030 0.000 0.953 313 K CB 0.285 32.770 32.500 -0.025 0.000 1.043 313 K HN 0.403 nan 8.250 nan 0.000 0.477 314 T N -0.762 113.853 114.554 0.102 0.000 2.754 314 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 314 T C -0.345 174.419 174.700 0.107 0.000 1.205 314 T CA -0.125 62.039 62.100 0.107 0.000 1.009 314 T CB 1.661 70.611 68.868 0.137 0.000 1.368 314 T HN 0.207 nan 8.240 nan 0.000 0.509 315 T N -0.879 113.729 114.554 0.091 0.000 3.087 315 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 315 T C 0.290 175.037 174.700 0.078 0.000 0.956 315 T CA -0.324 61.825 62.100 0.083 0.000 0.894 315 T CB -0.220 68.684 68.868 0.061 0.000 1.160 315 T HN 0.450 nan 8.240 nan 0.000 0.532 316 N N 3.311 122.059 118.700 0.079 0.000 2.431 316 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 316 N C -1.835 173.721 175.510 0.076 0.000 1.184 316 N CA -2.069 51.018 53.050 0.063 0.000 0.943 316 N CB 1.567 40.082 38.487 0.048 0.000 1.080 316 N HN -0.019 nan 8.380 nan 0.000 0.477 317 P HA -0.137 nan 4.420 nan 0.000 0.216 317 P C 0.690 178.030 177.300 0.066 0.000 1.153 317 P CA 1.524 64.662 63.100 0.064 0.000 0.858 317 P CB 0.140 31.865 31.700 0.041 0.000 0.789 318 A N -0.865 121.983 122.820 0.047 0.000 1.972 318 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 318 A C 2.279 179.875 177.584 0.021 0.000 1.169 318 A CA 1.680 53.740 52.037 0.038 0.000 0.635 318 A CB -1.563 17.450 19.000 0.022 0.000 0.810 318 A HN 0.059 nan 8.150 nan 0.000 0.446 319 V N 0.077 119.993 119.914 0.004 0.000 2.407 319 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 319 V C 2.349 178.377 176.094 -0.110 0.000 1.041 319 V CA 1.668 63.910 62.300 -0.098 0.000 1.040 319 V CB -0.622 31.166 31.823 -0.058 0.000 0.671 319 V HN 0.559 nan 8.190 nan 0.000 0.455 320 I N 0.060 120.724 120.570 0.157 0.000 2.394 320 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 320 I C 2.593 178.962 176.117 0.419 0.000 1.136 320 I CA 1.391 62.941 61.300 0.416 0.000 1.425 320 I CB -0.302 37.918 38.000 0.367 0.000 1.079 320 I HN 0.341 nan 8.210 nan 0.000 0.425 321 Q N 1.151 121.088 119.800 0.228 0.000 2.167 321 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 321 Q C 1.566 177.723 176.000 0.261 0.000 0.970 321 Q CA 1.640 57.568 55.803 0.208 0.000 0.855 321 Q CB -0.083 28.743 28.738 0.146 0.000 0.911 321 Q HN 0.393 nan 8.270 nan 0.000 0.438 322 D N -1.122 119.366 120.400 0.147 0.000 2.144 322 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 322 D C 1.380 177.794 176.300 0.189 0.000 0.978 322 D CA 1.023 55.088 54.000 0.108 0.000 0.833 322 D CB -0.259 40.481 40.800 -0.100 0.000 0.961 322 D HN 0.351 nan 8.370 nan 0.000 0.470 323 Y N -0.194 120.276 120.300 0.284 0.000 2.224 323 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 323 Y C 2.195 178.229 175.900 0.223 0.000 1.146 323 Y CA 0.561 58.840 58.100 0.297 0.000 1.182 323 Y CB -0.803 37.731 38.460 0.124 0.000 0.983 323 Y HN -0.037 nan 8.280 nan 0.000 0.524 324 F N -1.164 118.937 119.950 0.252 0.000 2.293 324 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 324 F C 2.138 177.940 175.800 0.003 0.000 1.086 324 F CA 1.352 59.393 58.000 0.068 0.000 1.375 324 F CB -0.323 38.620 39.000 -0.095 0.000 1.045 324 F HN 0.214 nan 8.300 nan 0.000 0.516 325 H N -1.704 117.564 119.070 0.330 0.000 2.539 325 H HA 0.384 4.940 4.556 -0.000 0.000 0.269 325 H C 1.689 177.120 175.328 0.172 0.000 0.980 325 H CA 0.890 57.067 56.048 0.215 0.000 1.152 325 H CB 0.247 30.103 29.762 0.156 0.000 1.407 325 H HN 0.296 nan 8.280 nan 0.000 0.564 326 A N -0.597 122.402 122.820 0.298 0.000 2.066 326 A HA 0.202 4.522 4.320 -0.000 0.000 0.198 326 A C 0.090 177.700 177.584 0.043 0.000 1.405 326 A CA -0.134 51.995 52.037 0.155 0.000 0.973 326 A CB 0.400 19.470 19.000 0.117 0.000 1.026 326 A HN 0.072 nan 8.150 nan 0.000 0.474 327 Y N 0.000 120.392 120.300 0.153 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 327 Y CB 0.000 38.535 38.460 0.125 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758