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 1t26_1_A DATA FIRST_RESID 19 DATA SEQUENCE PKAKIVLVGS GMIGGXVMAT LIVQKNLGDX VVLFDIVKNM PHGKALDTSH DATA SEQUENCE TNVMYSNCKV SGSXNTYDDL AGADVVIVTA GFTKSXKEWN RDDLLPLNNK DATA SEQUENCE IMIEIGGHIK KNCNAFIIVV TNPVDVMVQL LHQHSGVPKN KIIGLGGVLD DATA SEQUENCE TSRLKYYISQ KLNVCPRDVN AHIVGAHGNK MVLLKRYITV PQEFINNKXL DATA SEQUENCE ISDAEXLEAI FDRTVNTALE IVNLHASPYV APAAAIIEMA ESYLKDLKKV DATA SEQUENCE LICSTLLEGQ YGHSDXIFGG TPVVLGANGV EXQVIELQLN SEEKAKFDEA DATA SEQUENCE IAETKRMKAL AH 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.307 177.300 0.012 0.000 1.155 19 P CA 0.000 63.106 63.100 0.010 0.000 0.800 19 P CB 0.000 31.707 31.700 0.012 0.000 0.726 20 K N 0.612 121.021 120.400 0.015 0.000 2.469 20 K HA 0.519 4.840 4.320 0.002 0.000 0.274 20 K C 0.603 177.218 176.600 0.025 0.000 0.983 20 K CA 0.217 56.515 56.287 0.018 0.000 0.974 20 K CB 0.239 32.752 32.500 0.021 0.000 0.913 20 K HN 0.614 nan 8.250 nan 0.000 0.493 21 A N 2.770 125.608 122.820 0.029 0.000 2.425 21 A HA 0.079 4.400 4.320 0.002 0.000 0.242 21 A C -0.245 177.367 177.584 0.048 0.000 1.077 21 A CA 0.042 52.106 52.037 0.045 0.000 0.781 21 A CB 0.256 19.291 19.000 0.058 0.000 1.020 21 A HN 0.698 nan 8.150 nan 0.000 0.494 22 K N 1.871 122.304 120.400 0.055 0.000 2.265 22 K HA 0.588 4.909 4.320 0.002 0.000 0.267 22 K C -1.495 175.140 176.600 0.058 0.000 0.994 22 K CA -0.239 56.077 56.287 0.048 0.000 0.860 22 K CB 0.515 33.039 32.500 0.041 0.000 1.099 22 K HN 0.602 nan 8.250 nan 0.000 0.448 23 I N 4.953 125.554 120.570 0.052 0.000 2.382 23 I HA 0.222 4.393 4.170 0.002 0.000 0.286 23 I C -0.786 175.356 176.117 0.040 0.000 1.002 23 I CA -1.138 60.195 61.300 0.056 0.000 1.135 23 I CB 1.896 39.932 38.000 0.060 0.000 1.288 23 I HN 0.254 nan 8.210 nan 0.000 0.448 24 V N 7.444 127.378 119.914 0.034 0.000 2.370 24 V HA 0.349 4.470 4.120 0.002 0.000 0.279 24 V C 0.144 176.257 176.094 0.031 0.000 1.029 24 V CA -0.548 61.767 62.300 0.023 0.000 0.870 24 V CB 1.500 33.320 31.823 -0.005 0.000 0.984 24 V HN 0.480 nan 8.190 nan 0.000 0.451 25 L N 5.752 127.001 121.223 0.045 0.000 2.270 25 L HA 0.400 4.741 4.340 0.002 0.000 0.286 25 L C -0.220 176.707 176.870 0.095 0.000 1.059 25 L CA -0.530 54.340 54.840 0.049 0.000 0.839 25 L CB 1.207 43.285 42.059 0.032 0.000 1.221 25 L HN 0.375 nan 8.230 nan 0.000 0.431 26 V N 3.365 123.339 119.914 0.100 0.000 2.338 26 V HA 0.571 4.692 4.120 0.002 0.000 0.255 26 V C 0.780 176.962 176.094 0.145 0.000 1.082 26 V CA -0.122 62.298 62.300 0.200 0.000 0.951 26 V CB 0.080 31.983 31.823 0.133 0.000 1.102 26 V HN 1.003 nan 8.190 nan 0.000 0.489 27 G N 3.526 112.393 108.800 0.111 0.000 3.400 27 G HA2 -0.041 3.920 3.960 0.002 0.000 0.679 27 G HA3 -0.041 3.920 3.960 0.002 0.000 0.679 27 G C -0.232 174.644 174.900 -0.040 0.000 1.239 27 G CA -0.405 44.690 45.100 -0.007 0.000 1.049 27 G HN 0.532 nan 8.290 nan 0.000 0.539 28 S N 1.280 116.920 115.700 -0.100 0.000 2.581 28 S HA 0.547 5.018 4.470 0.002 0.000 0.245 28 S C 1.355 175.889 174.600 -0.111 0.000 1.115 28 S CA 0.302 58.440 58.200 -0.102 0.000 1.093 28 S CB 0.617 63.732 63.200 -0.141 0.000 0.853 28 S HN 1.300 nan 8.310 nan 0.000 0.479 29 G N 1.519 110.257 108.800 -0.103 0.000 2.783 29 G HA2 0.266 4.227 3.960 0.002 0.000 0.182 29 G HA3 0.266 4.227 3.960 0.002 0.000 0.182 29 G C 1.103 175.920 174.900 -0.138 0.000 1.516 29 G CA -0.223 44.804 45.100 -0.121 0.000 1.079 29 G HN 0.197 nan 8.290 nan 0.000 0.573 30 M N -0.361 119.124 119.600 -0.192 0.000 2.086 30 M HA 0.064 4.545 4.480 0.002 0.000 0.261 30 M C 2.630 178.847 176.300 -0.137 0.000 1.067 30 M CA 1.170 56.274 55.300 -0.327 0.000 1.116 30 M CB -1.294 30.913 32.600 -0.655 0.000 1.348 30 M HN 0.372 nan 8.290 nan 0.000 0.407 31 I N -0.218 120.338 120.570 -0.022 0.000 2.252 31 I HA -0.169 4.002 4.170 0.002 0.000 0.245 31 I C 2.580 178.711 176.117 0.024 0.000 1.102 31 I CA 1.258 62.593 61.300 0.059 0.000 1.385 31 I CB -1.009 37.032 38.000 0.069 0.000 1.064 31 I HN 0.335 nan 8.210 nan 0.000 0.414 32 G N 0.752 109.547 108.800 -0.009 0.000 2.440 32 G HA2 -0.124 3.837 3.960 0.002 0.000 0.218 32 G HA3 -0.124 3.837 3.960 0.002 0.000 0.218 32 G C 1.075 175.966 174.900 -0.015 0.000 1.154 32 G CA 0.716 45.809 45.100 -0.012 0.000 0.767 32 G HN 0.489 nan 8.290 nan 0.000 0.552 36 M N 0.936 120.558 119.600 0.036 0.000 2.080 36 M HA -0.146 4.335 4.480 0.002 0.000 0.260 36 M C 2.335 178.648 176.300 0.023 0.000 1.068 36 M CA 2.603 57.921 55.300 0.030 0.000 1.109 36 M CB -0.396 32.222 32.600 0.029 0.000 1.342 36 M HN 0.523 nan 8.290 nan 0.000 0.405 37 A N -0.167 122.661 122.820 0.013 0.000 1.902 37 A HA -0.161 4.160 4.320 0.002 0.000 0.217 37 A C 2.171 179.759 177.584 0.007 0.000 1.181 37 A CA 2.303 54.344 52.037 0.006 0.000 0.623 37 A CB -1.196 17.799 19.000 -0.008 0.000 0.818 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 T N 0.447 115.006 114.554 0.009 0.000 2.720 38 T HA -0.101 4.250 4.350 0.002 0.000 0.268 38 T C 1.773 176.484 174.700 0.018 0.000 1.037 38 T CA 1.551 63.658 62.100 0.012 0.000 1.144 38 T CB -0.358 68.520 68.868 0.017 0.000 0.864 38 T HN 0.375 nan 8.240 nan 0.000 0.444 39 L N -0.032 121.204 121.223 0.022 0.000 2.156 39 L HA 0.059 4.400 4.340 0.002 0.000 0.208 39 L C 2.374 179.260 176.870 0.026 0.000 1.095 39 L CA 0.852 55.707 54.840 0.024 0.000 0.770 39 L CB -0.488 41.586 42.059 0.025 0.000 0.914 39 L HN 0.265 nan 8.230 nan 0.000 0.439 40 I N -0.831 119.755 120.570 0.026 0.000 2.226 40 I HA -0.257 3.914 4.170 0.002 0.000 0.245 40 I C 2.398 178.531 176.117 0.027 0.000 1.100 40 I CA 1.019 62.336 61.300 0.029 0.000 1.374 40 I CB -0.189 37.829 38.000 0.029 0.000 1.057 40 I HN -0.000 nan 8.210 nan 0.000 0.413 41 V N 0.166 120.092 119.914 0.022 0.000 2.358 41 V HA -0.250 3.871 4.120 0.002 0.000 0.246 41 V C 2.477 178.589 176.094 0.030 0.000 1.047 41 V CA 1.513 63.826 62.300 0.021 0.000 1.035 41 V CB -0.683 31.147 31.823 0.011 0.000 0.658 41 V HN 0.435 nan 8.190 nan 0.000 0.452 42 Q N 0.394 120.212 119.800 0.030 0.000 2.135 42 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 42 Q C 2.031 178.059 176.000 0.046 0.000 0.981 42 Q CA 1.530 57.357 55.803 0.039 0.000 0.856 42 Q CB -0.268 28.491 28.738 0.034 0.000 0.902 42 Q HN 0.614 nan 8.270 nan 0.000 0.425 43 K N 0.286 120.708 120.400 0.038 0.000 2.374 43 K HA 0.032 4.354 4.320 0.002 0.000 0.196 43 K C 0.172 176.792 176.600 0.034 0.000 1.023 43 K CA -0.083 56.225 56.287 0.035 0.000 1.103 43 K CB 0.210 32.728 32.500 0.029 0.000 0.848 43 K HN 0.070 nan 8.250 nan 0.000 0.528 44 N N 1.247 119.970 118.700 0.038 0.000 2.727 44 N HA -0.198 4.543 4.740 0.002 0.000 0.249 44 N C 0.148 175.675 175.510 0.029 0.000 1.048 44 N CA 0.274 53.345 53.050 0.036 0.000 0.714 44 N CB -1.190 37.321 38.487 0.040 0.000 0.959 44 N HN 0.248 nan 8.380 nan 0.000 0.544 45 L N -1.947 119.294 121.223 0.030 0.000 2.240 45 L HA 0.234 4.575 4.340 0.002 0.000 0.211 45 L C 1.551 178.441 176.870 0.033 0.000 1.106 45 L CA 0.947 55.806 54.840 0.031 0.000 0.793 45 L CB -0.303 41.779 42.059 0.037 0.000 0.927 45 L HN 0.523 nan 8.230 nan 0.000 0.446 46 G N -1.548 107.272 108.800 0.033 0.000 2.321 46 G HA2 0.061 4.022 3.960 0.002 0.000 0.298 46 G HA3 0.061 4.022 3.960 0.002 0.000 0.298 46 G C -1.695 173.223 174.900 0.031 0.000 1.385 46 G CA -0.844 44.276 45.100 0.033 0.000 0.856 46 G HN -0.194 nan 8.290 nan 0.000 0.584 50 V N 5.327 125.255 119.914 0.023 0.000 2.384 50 V HA 0.506 4.627 4.120 0.002 0.000 0.287 50 V C -0.223 175.887 176.094 0.028 0.000 1.020 50 V CA -0.494 61.821 62.300 0.025 0.000 0.850 50 V CB 1.704 33.547 31.823 0.034 0.000 0.987 50 V HN 0.678 nan 8.190 nan 0.000 0.436 51 L N 6.008 127.231 121.223 -0.001 0.000 2.282 51 L HA 0.436 4.777 4.340 0.002 0.000 0.287 51 L C -0.486 176.367 176.870 -0.029 0.000 1.075 51 L CA -0.019 54.808 54.840 -0.022 0.000 0.839 51 L CB 0.373 42.391 42.059 -0.068 0.000 1.219 51 L HN 0.594 nan 8.230 nan 0.000 0.434 52 F N 4.057 123.926 119.950 -0.134 0.000 2.421 52 F HA 0.570 5.098 4.527 0.002 0.000 0.337 52 F C -0.162 175.525 175.800 -0.188 0.000 1.105 52 F CA -0.118 57.775 58.000 -0.178 0.000 1.049 52 F CB 0.976 39.877 39.000 -0.165 0.000 1.139 52 F HN 0.395 nan 8.300 nan 0.000 0.479 53 D N 4.307 123.980 120.400 -1.212 0.000 2.622 53 D HA 0.183 4.825 4.640 0.002 0.000 0.255 53 D C 0.505 176.195 176.300 -1.016 0.000 1.246 53 D CA -0.315 53.141 54.000 -0.907 0.000 0.795 53 D CB 1.783 42.307 40.800 -0.461 0.000 1.369 53 D HN 0.637 nan 8.370 nan 0.000 0.425 54 I N -1.025 119.166 120.570 -0.632 0.000 2.876 54 I HA 0.157 4.328 4.170 0.002 0.000 0.264 54 I C 0.548 176.485 176.117 -0.300 0.000 1.204 54 I CA 0.061 61.100 61.300 -0.434 0.000 1.485 54 I CB 0.099 37.948 38.000 -0.252 0.000 1.103 54 I HN -0.064 nan 8.210 nan 0.000 0.446 55 V N 3.427 123.172 119.914 -0.282 0.000 2.521 55 V HA 0.021 4.142 4.120 0.002 0.000 0.286 55 V C 0.539 176.519 176.094 -0.191 0.000 1.034 55 V CA -0.148 62.033 62.300 -0.200 0.000 1.045 55 V CB 0.442 32.159 31.823 -0.177 0.000 0.974 55 V HN 0.304 nan 8.190 nan 0.000 0.480 56 K N 5.921 126.244 120.400 -0.129 0.000 2.401 56 K HA 0.091 4.412 4.320 0.002 0.000 0.278 56 K C 1.055 177.619 176.600 -0.060 0.000 1.018 56 K CA 0.542 56.776 56.287 -0.089 0.000 0.981 56 K CB 0.032 32.501 32.500 -0.052 0.000 0.933 56 K HN 0.686 nan 8.250 nan 0.000 0.477 57 N N 1.866 120.564 118.700 -0.003 0.000 2.282 57 N HA -0.318 4.423 4.740 0.002 0.000 0.222 57 N C 1.026 176.537 175.510 0.002 0.000 0.937 57 N CA 1.964 55.058 53.050 0.074 0.000 2.775 57 N CB -1.229 37.285 38.487 0.045 0.000 0.817 57 N HN 0.729 nan 8.380 nan 0.000 0.463 58 M N 1.314 120.874 119.600 -0.068 0.000 2.089 58 M HA -0.123 4.359 4.480 0.002 0.000 0.257 58 M C -1.120 175.112 176.300 -0.114 0.000 1.071 58 M CA 2.604 57.853 55.300 -0.086 0.000 1.096 58 M CB -1.774 30.763 32.600 -0.106 0.000 1.330 58 M HN 0.106 nan 8.290 nan 0.000 0.403 59 P HA -0.140 nan 4.420 nan 0.000 0.216 59 P C 1.310 178.495 177.300 -0.192 0.000 1.150 59 P CA 1.472 64.433 63.100 -0.232 0.000 0.837 59 P CB -0.608 30.880 31.700 -0.354 0.000 0.786 60 H N -0.746 118.280 119.070 -0.074 0.000 2.387 60 H HA -0.011 4.546 4.556 0.002 0.000 0.299 60 H C 2.234 177.529 175.328 -0.056 0.000 1.090 60 H CA 1.841 57.855 56.048 -0.058 0.000 1.332 60 H CB -1.078 28.654 29.762 -0.050 0.000 1.386 60 H HN 0.160 nan 8.280 nan 0.000 0.516 61 G N 1.047 109.883 108.800 0.060 0.000 2.404 61 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 61 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 61 G C 1.784 176.673 174.900 -0.019 0.000 1.174 61 G CA 0.414 45.524 45.100 0.016 0.000 0.780 61 G HN 0.322 nan 8.290 nan 0.000 0.537 62 K N 0.626 121.002 120.400 -0.041 0.000 2.057 62 K HA 0.038 4.359 4.320 0.002 0.000 0.207 62 K C 2.942 179.504 176.600 -0.064 0.000 1.049 62 K CA 0.947 57.201 56.287 -0.055 0.000 0.931 62 K CB -0.219 32.241 32.500 -0.067 0.000 0.714 62 K HN 0.265 nan 8.250 nan 0.000 0.440 63 A N 1.613 124.398 122.820 -0.058 0.000 1.877 63 A HA -0.176 4.145 4.320 0.002 0.000 0.216 63 A C 2.120 179.639 177.584 -0.108 0.000 1.186 63 A CA 1.201 53.202 52.037 -0.061 0.000 0.620 63 A CB -0.577 18.408 19.000 -0.025 0.000 0.822 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 L N 0.368 121.530 121.223 -0.101 0.000 1.989 64 L HA -0.195 4.146 4.340 0.002 0.000 0.211 64 L C 2.076 178.670 176.870 -0.461 0.000 1.071 64 L CA 2.808 57.528 54.840 -0.201 0.000 0.749 64 L CB -0.809 41.213 42.059 -0.062 0.000 0.890 64 L HN 0.487 nan 8.230 nan 0.000 0.431 65 D N -1.397 118.866 120.400 -0.228 0.000 2.106 65 D HA -0.212 4.429 4.640 0.002 0.000 0.191 65 D C 1.933 178.108 176.300 -0.207 0.000 0.997 65 D CA 2.028 55.934 54.000 -0.158 0.000 0.834 65 D CB -0.154 40.623 40.800 -0.037 0.000 0.956 65 D HN 0.423 nan 8.370 nan 0.000 0.448 66 T N -0.665 113.794 114.554 -0.159 0.000 2.821 66 T HA -0.149 4.202 4.350 0.002 0.000 0.267 66 T C 2.051 176.671 174.700 -0.132 0.000 1.046 66 T CA 1.812 63.849 62.100 -0.105 0.000 1.139 66 T CB -0.500 68.328 68.868 -0.067 0.000 0.871 66 T HN 0.318 nan 8.240 nan 0.000 0.454 67 S N 1.688 117.253 115.700 -0.224 0.000 2.400 67 S HA -0.237 4.234 4.470 0.002 0.000 0.232 67 S C 1.676 176.215 174.600 -0.101 0.000 1.025 67 S CA 1.418 59.516 58.200 -0.170 0.000 0.993 67 S CB -0.887 62.207 63.200 -0.176 0.000 0.808 67 S HN 0.742 nan 8.310 nan 0.000 0.478 68 H N 1.727 120.791 119.070 -0.009 0.000 2.489 68 H HA -0.009 4.549 4.556 0.002 0.000 0.293 68 H C 2.578 177.889 175.328 -0.028 0.000 1.066 68 H CA 1.308 57.346 56.048 -0.018 0.000 1.305 68 H CB -0.417 29.335 29.762 -0.017 0.000 1.386 68 H HN 0.735 nan 8.280 nan 0.000 0.551 69 T N -1.305 113.284 114.554 0.058 0.000 3.051 69 T HA -0.121 4.231 4.350 0.002 0.000 0.269 69 T C 1.752 176.447 174.700 -0.008 0.000 1.127 69 T CA 0.703 62.812 62.100 0.016 0.000 1.107 69 T CB -0.120 68.751 68.868 0.005 0.000 0.898 69 T HN 0.348 nan 8.240 nan 0.000 0.517 70 N N 1.237 119.939 118.700 0.003 0.000 2.137 70 N HA -0.092 4.649 4.740 0.002 0.000 0.190 70 N C 1.838 177.326 175.510 -0.037 0.000 1.017 70 N CA 1.301 54.349 53.050 -0.003 0.000 0.859 70 N CB -0.370 38.125 38.487 0.013 0.000 1.002 70 N HN 0.357 nan 8.380 nan 0.000 0.428 71 V N 1.476 121.365 119.914 -0.042 0.000 2.237 71 V HA -0.184 3.937 4.120 0.002 0.000 0.245 71 V C 1.669 177.626 176.094 -0.228 0.000 1.046 71 V CA 1.318 63.560 62.300 -0.097 0.000 1.007 71 V CB -0.404 31.382 31.823 -0.061 0.000 0.638 71 V HN 0.208 nan 8.190 nan 0.000 0.445 72 M N 0.009 119.495 119.600 -0.189 0.000 2.834 72 M HA -0.011 4.471 4.480 0.002 0.000 0.208 72 M C -0.384 175.694 176.300 -0.370 0.000 1.062 72 M CA 1.234 56.378 55.300 -0.260 0.000 1.049 72 M CB -1.061 31.467 32.600 -0.120 0.000 1.768 72 M HN 0.499 nan 8.290 nan 0.000 0.506 73 Y N -3.415 116.894 120.300 0.015 0.000 3.256 73 Y HA 0.294 4.845 4.550 0.002 0.000 0.220 73 Y C 0.303 176.210 175.900 0.012 0.000 0.896 73 Y CA -0.747 57.361 58.100 0.013 0.000 1.167 73 Y CB -0.347 38.120 38.460 0.010 0.000 1.267 73 Y HN -0.064 nan 8.280 nan 0.000 0.687 74 S N 0.929 116.693 115.700 0.107 0.000 2.766 74 S HA 0.428 4.899 4.470 0.002 0.000 0.307 74 S C -0.271 174.360 174.600 0.051 0.000 1.121 74 S CA -0.922 57.324 58.200 0.077 0.000 0.980 74 S CB 1.733 64.967 63.200 0.058 0.000 1.159 74 S HN 0.455 nan 8.310 nan 0.000 0.546 75 N N 0.277 119.002 118.700 0.042 0.000 2.697 75 N HA 0.280 5.021 4.740 0.002 0.000 0.253 75 N C -1.780 173.745 175.510 0.026 0.000 1.604 75 N CA -0.123 52.947 53.050 0.032 0.000 0.772 75 N CB 0.208 38.715 38.487 0.032 0.000 1.267 75 N HN 0.400 nan 8.380 nan 0.000 0.510 76 C N 1.832 121.146 119.300 0.023 0.000 2.319 76 C HA 0.407 4.868 4.460 0.002 0.000 0.323 76 C C 0.442 175.440 174.990 0.014 0.000 1.277 76 C CA -0.800 58.230 59.018 0.020 0.000 1.517 76 C CB 0.629 28.381 27.740 0.020 0.000 2.206 76 C HN 0.436 nan 8.230 nan 0.000 0.486 77 K N 1.794 122.203 120.400 0.015 0.000 2.382 77 K HA 0.450 4.772 4.320 0.002 0.000 0.275 77 K C -0.704 175.900 176.600 0.006 0.000 1.009 77 K CA 0.036 56.329 56.287 0.011 0.000 0.970 77 K CB 0.592 33.101 32.500 0.016 0.000 0.934 77 K HN 0.478 nan 8.250 nan 0.000 0.479 78 V N 2.391 122.303 119.914 -0.004 0.000 2.482 78 V HA 0.238 4.359 4.120 0.002 0.000 0.295 78 V C -0.569 175.522 176.094 -0.004 0.000 1.026 78 V CA -0.791 61.503 62.300 -0.010 0.000 0.856 78 V CB 1.309 33.113 31.823 -0.032 0.000 1.001 78 V HN 0.922 nan 8.190 nan 0.000 0.424 79 S N 3.053 118.759 115.700 0.010 0.000 2.568 79 S HA 0.912 5.383 4.470 0.002 0.000 0.293 79 S C -0.035 174.575 174.600 0.016 0.000 1.089 79 S CA -0.327 57.894 58.200 0.036 0.000 0.945 79 S CB 2.106 65.337 63.200 0.051 0.000 1.077 79 S HN 1.038 nan 8.310 nan 0.000 0.485 80 G N 0.159 108.978 108.800 0.031 0.000 2.477 80 G HA2 0.646 4.607 3.960 0.002 0.000 0.304 80 G HA3 0.646 4.607 3.960 0.002 0.000 0.304 80 G C -0.511 174.238 174.900 -0.252 0.000 1.175 80 G CA -0.506 44.468 45.100 -0.210 0.000 0.907 80 G HN 1.073 nan 8.290 nan 0.000 0.509 84 T N 0.145 114.818 114.554 0.198 0.000 2.815 84 T HA 0.214 4.566 4.350 0.002 0.000 0.289 84 T C 0.327 175.061 174.700 0.057 0.000 1.000 84 T CA -0.348 61.836 62.100 0.140 0.000 0.958 84 T CB 0.988 69.899 68.868 0.073 0.000 0.944 84 T HN 0.056 nan 8.240 nan 0.000 0.442 85 Y N 1.714 121.956 120.300 -0.096 0.000 2.241 85 Y HA -0.147 4.404 4.550 0.002 0.000 0.286 85 Y C 2.098 177.755 175.900 -0.405 0.000 1.166 85 Y CA 1.328 59.095 58.100 -0.555 0.000 1.203 85 Y CB -0.109 37.796 38.460 -0.925 0.000 0.977 85 Y HN 0.568 nan 8.280 nan 0.000 0.529 86 D N -0.432 119.928 120.400 -0.067 0.000 2.378 86 D HA -0.107 4.535 4.640 0.002 0.000 0.222 86 D C 1.103 177.380 176.300 -0.039 0.000 0.980 86 D CA 0.686 54.663 54.000 -0.038 0.000 0.907 86 D CB -0.307 40.493 40.800 0.000 0.000 0.899 86 D HN 0.334 nan 8.370 nan 0.000 0.527 87 D N -0.262 120.103 120.400 -0.058 0.000 2.392 87 D HA -0.040 4.601 4.640 0.002 0.000 0.228 87 D C 1.870 178.133 176.300 -0.061 0.000 1.003 87 D CA 0.116 54.093 54.000 -0.037 0.000 0.917 87 D CB 0.118 40.916 40.800 -0.004 0.000 0.890 87 D HN 0.317 nan 8.370 nan 0.000 0.532 88 L N 0.494 121.659 121.223 -0.096 0.000 2.376 88 L HA 0.021 4.362 4.340 0.002 0.000 0.219 88 L C 1.170 178.025 176.870 -0.025 0.000 1.133 88 L CA -0.105 54.691 54.840 -0.074 0.000 0.816 88 L CB -0.220 41.789 42.059 -0.082 0.000 0.933 88 L HN -0.101 nan 8.230 nan 0.000 0.449 89 A N 0.121 122.932 122.820 -0.015 0.000 2.567 89 A HA 0.322 4.644 4.320 0.002 0.000 0.240 89 A C 1.477 179.067 177.584 0.010 0.000 1.053 89 A CA 0.685 52.724 52.037 0.003 0.000 0.755 89 A CB -0.397 18.607 19.000 0.007 0.000 0.978 89 A HN 0.588 nan 8.150 nan 0.000 0.507 90 G N 0.843 109.654 108.800 0.019 0.000 2.179 90 G HA2 0.126 4.087 3.960 0.002 0.000 0.260 90 G HA3 0.126 4.087 3.960 0.002 0.000 0.260 90 G C 0.618 175.538 174.900 0.033 0.000 0.977 90 G CA 0.518 45.634 45.100 0.026 0.000 0.641 90 G HN 2.292 nan 8.290 nan 0.000 0.533 91 A N 0.097 122.935 122.820 0.030 0.000 2.520 91 A HA 0.507 4.828 4.320 0.002 0.000 0.245 91 A C 1.172 178.796 177.584 0.066 0.000 1.072 91 A CA 0.957 53.018 52.037 0.039 0.000 0.761 91 A CB 0.287 19.300 19.000 0.022 0.000 1.004 91 A HN 0.262 nan 8.150 nan 0.000 0.499 92 D N 0.848 121.302 120.400 0.089 0.000 2.262 92 D HA 0.124 4.765 4.640 0.002 0.000 0.212 92 D C -0.046 176.362 176.300 0.179 0.000 0.964 92 D CA 1.206 55.292 54.000 0.143 0.000 0.875 92 D CB 0.459 41.350 40.800 0.151 0.000 0.996 92 D HN 0.275 nan 8.370 nan 0.000 0.497 93 V N 1.347 121.344 119.914 0.138 0.000 2.709 93 V HA 0.330 4.451 4.120 0.002 0.000 0.308 93 V C -0.414 175.718 176.094 0.062 0.000 1.062 93 V CA -0.773 61.601 62.300 0.124 0.000 0.901 93 V CB 2.952 34.877 31.823 0.170 0.000 1.003 93 V HN -0.253 nan 8.190 nan 0.000 0.425 94 V N 5.845 125.769 119.914 0.017 0.000 2.487 94 V HA 0.558 4.679 4.120 0.002 0.000 0.298 94 V C -0.474 175.607 176.094 -0.022 0.000 1.028 94 V CA -0.387 61.910 62.300 -0.006 0.000 0.860 94 V CB 1.824 33.633 31.823 -0.024 0.000 0.991 94 V HN 0.697 nan 8.190 nan 0.000 0.427 95 I N 5.022 125.592 120.570 -0.000 0.000 2.389 95 I HA 0.438 4.609 4.170 0.002 0.000 0.288 95 I C -0.545 175.574 176.117 0.005 0.000 0.999 95 I CA -0.781 60.516 61.300 -0.004 0.000 1.129 95 I CB 2.016 40.026 38.000 0.016 0.000 1.288 95 I HN 0.271 nan 8.210 nan 0.000 0.444 96 V N 5.255 125.163 119.914 -0.009 0.000 2.311 96 V HA 0.187 4.308 4.120 0.002 0.000 0.275 96 V C 0.959 177.058 176.094 0.007 0.000 1.022 96 V CA -0.217 62.088 62.300 0.008 0.000 0.830 96 V CB 0.907 32.729 31.823 -0.002 0.000 1.012 96 V HN 0.929 nan 8.190 nan 0.000 0.452 97 T N 0.907 115.471 114.554 0.018 0.000 3.044 97 T HA 0.348 4.699 4.350 0.002 0.000 0.260 97 T C 0.855 175.559 174.700 0.007 0.000 1.019 97 T CA 0.425 62.533 62.100 0.013 0.000 0.921 97 T CB 0.399 69.273 68.868 0.010 0.000 1.053 97 T HN 0.724 nan 8.240 nan 0.000 0.533 98 A N 0.808 123.637 122.820 0.016 0.000 2.567 98 A HA 0.585 4.906 4.320 0.002 0.000 0.240 98 A C 1.111 178.685 177.584 -0.017 0.000 1.053 98 A CA 0.619 52.656 52.037 -0.001 0.000 0.755 98 A CB -0.892 18.141 19.000 0.055 0.000 0.978 98 A HN 1.475 nan 8.150 nan 0.000 0.507 99 G N 0.687 109.435 108.800 -0.088 0.000 2.340 99 G HA2 0.359 4.321 3.960 0.002 0.000 0.282 99 G HA3 0.359 4.321 3.960 0.002 0.000 0.282 99 G C -0.828 173.956 174.900 -0.194 0.000 1.312 99 G CA -0.824 44.219 45.100 -0.095 0.000 0.942 99 G HN 0.723 nan 8.290 nan 0.000 0.495 100 F N -0.172 119.780 119.950 0.002 0.000 2.397 100 F HA 0.662 5.190 4.527 0.003 0.000 0.331 100 F C 1.671 177.490 175.800 0.033 0.000 1.090 100 F CA 0.336 58.342 58.000 0.010 0.000 1.065 100 F CB 2.290 41.290 39.000 0.001 0.000 1.184 100 F HN 0.500 nan 8.300 nan 0.000 0.499 101 T N 0.174 114.872 114.554 0.240 0.000 3.015 101 T HA 0.160 4.511 4.350 0.002 0.000 0.250 101 T C 0.181 175.061 174.700 0.300 0.000 1.057 101 T CA 0.490 62.728 62.100 0.231 0.000 1.066 101 T CB -0.109 68.864 68.868 0.175 0.000 0.959 101 T HN 0.710 nan 8.240 nan 0.000 0.488 102 K N -0.746 119.806 120.400 0.254 0.000 2.315 102 K HA 0.620 4.941 4.320 0.002 0.000 0.264 102 K C 0.022 176.695 176.600 0.121 0.000 0.928 102 K CA -0.721 55.698 56.287 0.220 0.000 0.768 102 K CB 0.461 33.126 32.500 0.274 0.000 1.477 102 K HN -0.164 nan 8.250 nan 0.000 0.363 106 E N 1.123 121.387 120.200 0.107 0.000 2.698 106 E HA 0.178 4.529 4.350 0.002 0.000 0.242 106 E C -0.894 175.804 176.600 0.164 0.000 1.243 106 E CA -0.847 55.618 56.400 0.108 0.000 1.483 106 E CB 0.001 29.737 29.700 0.060 0.000 1.495 106 E HN 0.291 nan 8.360 nan 0.000 0.440 107 W N 2.454 123.745 121.300 -0.015 0.000 2.359 107 W HA 0.452 5.112 4.660 0.001 0.000 0.344 107 W C -0.435 176.070 176.519 -0.023 0.000 1.170 107 W CA -0.359 56.976 57.345 -0.016 0.000 1.296 107 W CB 1.128 30.582 29.460 -0.011 0.000 1.197 107 W HN 0.163 nan 8.180 nan 0.000 0.618 108 N N 2.812 121.315 118.700 -0.327 0.000 2.827 108 N HA 0.080 4.821 4.740 0.002 0.000 0.248 108 N C 0.262 175.314 175.510 -0.764 0.000 1.074 108 N CA -0.495 52.245 53.050 -0.517 0.000 1.042 108 N CB 1.211 39.566 38.487 -0.220 0.000 1.684 108 N HN 0.693 nan 8.380 nan 0.000 0.542 109 R N 0.782 120.810 120.500 -0.786 0.000 2.152 109 R HA -0.069 4.272 4.340 0.002 0.000 0.232 109 R C 0.415 176.515 176.300 -0.333 0.000 1.117 109 R CA 1.251 57.005 56.100 -0.576 0.000 0.981 109 R CB 0.074 30.111 30.300 -0.438 0.000 0.870 109 R HN 0.505 nan 8.270 nan 0.000 0.451 110 D N 0.838 121.071 120.400 -0.278 0.000 2.182 110 D HA -0.144 4.497 4.640 0.002 0.000 0.201 110 D C 1.096 177.293 176.300 -0.173 0.000 0.986 110 D CA 1.151 55.038 54.000 -0.189 0.000 0.847 110 D CB -0.252 40.456 40.800 -0.154 0.000 0.942 110 D HN 0.171 nan 8.370 nan 0.000 0.467 111 D N -0.129 120.153 120.400 -0.198 0.000 2.348 111 D HA -0.021 4.620 4.640 0.002 0.000 0.216 111 D C 1.914 178.116 176.300 -0.164 0.000 0.970 111 D CA 0.151 54.053 54.000 -0.164 0.000 0.889 111 D CB 0.083 40.793 40.800 -0.150 0.000 0.912 111 D HN 0.300 nan 8.370 nan 0.000 0.524 112 L N 0.112 121.235 121.223 -0.168 0.000 2.492 112 L HA -0.001 4.340 4.340 0.002 0.000 0.223 112 L C 2.118 178.928 176.870 -0.101 0.000 1.132 112 L CA -0.126 54.644 54.840 -0.117 0.000 0.850 112 L CB -0.108 41.904 42.059 -0.077 0.000 0.966 112 L HN 0.017 nan 8.230 nan 0.000 0.454 113 L N 1.988 123.141 121.223 -0.117 0.000 1.971 113 L HA -0.144 4.198 4.340 0.002 0.000 0.215 113 L C -0.349 176.459 176.870 -0.103 0.000 1.072 113 L CA 2.373 57.150 54.840 -0.105 0.000 0.758 113 L CB -1.413 40.579 42.059 -0.112 0.000 0.889 113 L HN 0.121 nan 8.230 nan 0.000 0.433 114 P HA -0.117 nan 4.420 nan 0.000 0.223 114 P C 1.662 178.871 177.300 -0.152 0.000 1.151 114 P CA 1.224 64.248 63.100 -0.127 0.000 0.787 114 P CB 0.043 31.660 31.700 -0.138 0.000 0.788 115 L N -0.443 120.648 121.223 -0.219 0.000 2.270 115 L HA 0.088 4.429 4.340 0.002 0.000 0.210 115 L C 1.833 178.814 176.870 0.185 0.000 1.104 115 L CA 1.422 56.039 54.840 -0.371 0.000 0.804 115 L CB -1.215 40.244 42.059 -1.001 0.000 0.937 115 L HN -0.066 nan 8.230 nan 0.000 0.450 116 N N -0.602 118.178 118.700 0.133 0.000 2.220 116 N HA 0.005 4.746 4.740 0.002 0.000 0.195 116 N C 1.345 176.885 175.510 0.049 0.000 1.123 116 N CA 0.510 53.651 53.050 0.153 0.000 0.874 116 N CB -0.154 38.402 38.487 0.116 0.000 0.995 116 N HN 0.547 nan 8.380 nan 0.000 0.498 117 N N 1.466 120.166 118.700 0.001 0.000 2.058 117 N HA -0.225 4.516 4.740 0.002 0.000 0.191 117 N C 1.661 177.142 175.510 -0.049 0.000 1.037 117 N CA 1.231 54.254 53.050 -0.046 0.000 0.848 117 N CB -0.174 38.264 38.487 -0.081 0.000 1.021 117 N HN -0.064 nan 8.380 nan 0.000 0.422 118 K N 0.830 121.214 120.400 -0.026 0.000 2.209 118 K HA -0.003 4.318 4.320 0.002 0.000 0.204 118 K C 1.722 178.302 176.600 -0.035 0.000 1.048 118 K CA 1.097 57.361 56.287 -0.039 0.000 0.940 118 K CB -0.258 32.239 32.500 -0.004 0.000 0.729 118 K HN 0.413 nan 8.250 nan 0.000 0.451 119 I N 0.251 120.827 120.570 0.011 0.000 2.315 119 I HA -0.251 3.921 4.170 0.002 0.000 0.248 119 I C 2.036 178.154 176.117 0.001 0.000 1.117 119 I CA 0.838 62.158 61.300 0.034 0.000 1.404 119 I CB -0.254 37.784 38.000 0.063 0.000 1.071 119 I HN 0.226 nan 8.210 nan 0.000 0.419 120 M N 0.065 119.644 119.600 -0.034 0.000 2.159 120 M HA -0.152 4.329 4.480 0.002 0.000 0.263 120 M C 2.431 178.657 176.300 -0.124 0.000 1.063 120 M CA 1.819 57.085 55.300 -0.057 0.000 1.110 120 M CB -0.878 31.686 32.600 -0.060 0.000 1.374 120 M HN 0.228 nan 8.290 nan 0.000 0.411 121 I N -0.129 120.303 120.570 -0.230 0.000 2.179 121 I HA -0.300 3.872 4.170 0.002 0.000 0.242 121 I C 2.514 178.473 176.117 -0.264 0.000 1.088 121 I CA 1.403 62.451 61.300 -0.420 0.000 1.357 121 I CB -0.426 37.252 38.000 -0.537 0.000 1.051 121 I HN 0.385 nan 8.210 nan 0.000 0.409 122 E N 1.493 121.579 120.200 -0.190 0.000 2.051 122 E HA -0.229 4.122 4.350 0.002 0.000 0.192 122 E C 2.290 178.737 176.600 -0.255 0.000 0.991 122 E CA 1.425 57.696 56.400 -0.215 0.000 0.799 122 E CB -0.030 29.618 29.700 -0.086 0.000 0.748 122 E HN 0.438 nan 8.360 nan 0.000 0.449 123 I N 0.530 121.042 120.570 -0.097 0.000 2.226 123 I HA -0.167 4.004 4.170 0.002 0.000 0.245 123 I C 2.533 178.606 176.117 -0.073 0.000 1.100 123 I CA 1.063 62.346 61.300 -0.029 0.000 1.374 123 I CB -0.555 37.487 38.000 0.071 0.000 1.057 123 I HN 0.264 nan 8.210 nan 0.000 0.413 124 G N 0.648 109.400 108.800 -0.079 0.000 2.440 124 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 124 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 124 G C 1.729 176.578 174.900 -0.085 0.000 1.154 124 G CA 0.901 45.974 45.100 -0.045 0.000 0.767 124 G HN 0.501 nan 8.290 nan 0.000 0.552 125 G N -0.247 108.443 108.800 -0.182 0.000 2.418 125 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 125 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 125 G C 1.645 176.386 174.900 -0.265 0.000 1.158 125 G CA 1.083 46.036 45.100 -0.245 0.000 0.771 125 G HN 0.499 nan 8.290 nan 0.000 0.545 126 H N 0.253 119.205 119.070 -0.197 0.000 2.423 126 H HA 0.100 4.657 4.556 0.002 0.000 0.297 126 H C 2.680 177.941 175.328 -0.112 0.000 1.075 126 H CA 0.758 56.688 56.048 -0.197 0.000 1.342 126 H CB -0.052 29.496 29.762 -0.356 0.000 1.395 126 H HN 0.342 nan 8.280 nan 0.000 0.530 127 I N 0.717 121.292 120.570 0.009 0.000 2.252 127 I HA -0.235 3.936 4.170 0.002 0.000 0.245 127 I C 2.648 178.763 176.117 -0.004 0.000 1.102 127 I CA 1.069 62.369 61.300 0.001 0.000 1.385 127 I CB -0.141 37.853 38.000 -0.009 0.000 1.064 127 I HN 0.107 nan 8.210 nan 0.000 0.414 128 K N 1.445 121.833 120.400 -0.020 0.000 2.097 128 K HA -0.255 4.066 4.320 0.002 0.000 0.206 128 K C 2.221 178.815 176.600 -0.010 0.000 1.049 128 K CA 1.621 57.897 56.287 -0.018 0.000 0.933 128 K CB 0.005 32.485 32.500 -0.033 0.000 0.717 128 K HN 0.134 nan 8.250 nan 0.000 0.442 129 K N -0.139 120.255 120.400 -0.010 0.000 2.076 129 K HA -0.054 4.267 4.320 0.002 0.000 0.204 129 K C 1.605 178.215 176.600 0.016 0.000 1.051 129 K CA 1.274 57.563 56.287 0.004 0.000 0.949 129 K CB 0.114 32.621 32.500 0.013 0.000 0.726 129 K HN 0.172 nan 8.250 nan 0.000 0.443 130 N N -0.250 118.463 118.700 0.022 0.000 2.387 130 N HA 0.016 4.757 4.740 0.002 0.000 0.176 130 N C 0.248 175.767 175.510 0.016 0.000 1.022 130 N CA 0.834 53.895 53.050 0.019 0.000 0.883 130 N CB 0.531 39.026 38.487 0.014 0.000 1.019 130 N HN 0.323 nan 8.380 nan 0.000 0.435 131 C N -1.123 118.186 119.300 0.015 0.000 2.880 131 C HA 0.414 4.875 4.460 0.002 0.000 0.320 131 C C 0.767 175.772 174.990 0.025 0.000 1.176 131 C CA -1.374 57.657 59.018 0.021 0.000 1.390 131 C CB 0.255 28.007 27.740 0.019 0.000 1.846 131 C HN 0.403 nan 8.230 nan 0.000 0.478 132 N N 0.549 119.281 118.700 0.052 0.000 2.231 132 N HA -0.261 4.480 4.740 0.002 0.000 0.232 132 N C 0.714 176.285 175.510 0.102 0.000 1.357 132 N CA 1.150 54.245 53.050 0.076 0.000 0.795 132 N CB -0.295 38.237 38.487 0.074 0.000 1.266 132 N HN 1.112 nan 8.380 nan 0.000 0.616 133 A N 0.204 123.071 122.820 0.079 0.000 2.366 133 A HA 0.412 4.733 4.320 0.002 0.000 0.249 133 A C -0.105 177.528 177.584 0.081 0.000 1.084 133 A CA -0.282 51.808 52.037 0.089 0.000 0.794 133 A CB 0.264 19.294 19.000 0.049 0.000 1.034 133 A HN 0.241 nan 8.150 nan 0.000 0.491 134 F N 2.407 122.278 119.950 -0.132 0.000 2.410 134 F HA 0.547 5.076 4.527 0.002 0.000 0.349 134 F C -0.450 175.224 175.800 -0.211 0.000 1.117 134 F CA -1.124 56.688 58.000 -0.314 0.000 1.104 134 F CB 0.717 39.138 39.000 -0.964 0.000 1.122 134 F HN 0.303 nan 8.300 nan 0.000 0.483 135 I N 7.761 127.901 120.570 -0.717 0.000 2.404 135 I HA 0.379 4.550 4.170 0.002 0.000 0.293 135 I C -0.358 175.421 176.117 -0.563 0.000 0.992 135 I CA -0.796 60.229 61.300 -0.458 0.000 1.149 135 I CB 1.422 39.264 38.000 -0.264 0.000 1.315 135 I HN 0.511 nan 8.210 nan 0.000 0.446 136 I N 5.870 126.262 120.570 -0.296 0.000 2.418 136 I HA 0.393 4.564 4.170 0.002 0.000 0.287 136 I C -0.387 175.660 176.117 -0.117 0.000 1.008 136 I CA -0.829 60.354 61.300 -0.195 0.000 1.104 136 I CB 2.210 40.162 38.000 -0.081 0.000 1.264 136 I HN 0.151 nan 8.210 nan 0.000 0.438 137 V N 7.151 127.000 119.914 -0.109 0.000 2.427 137 V HA 0.277 4.399 4.120 0.002 0.000 0.286 137 V C 0.586 176.643 176.094 -0.061 0.000 1.034 137 V CA -0.270 61.981 62.300 -0.082 0.000 0.893 137 V CB 1.900 33.660 31.823 -0.104 0.000 0.982 137 V HN 0.630 nan 8.190 nan 0.000 0.452 138 V N 1.805 121.696 119.914 -0.039 0.000 3.219 138 V HA 0.039 4.161 4.120 0.002 0.000 0.240 138 V C 1.063 177.154 176.094 -0.005 0.000 1.222 138 V CA 0.410 62.694 62.300 -0.027 0.000 1.181 138 V CB 0.384 32.202 31.823 -0.010 0.000 0.941 138 V HN 0.917 nan 8.190 nan 0.000 0.471 139 T N 2.803 117.357 114.554 -0.000 0.000 2.867 139 T HA -0.034 4.317 4.350 0.002 0.000 0.290 139 T C 0.109 174.815 174.700 0.011 0.000 1.025 139 T CA 0.776 62.884 62.100 0.015 0.000 1.146 139 T CB -0.278 68.596 68.868 0.009 0.000 1.024 139 T HN 0.435 nan 8.240 nan 0.000 0.519 140 N N 3.717 122.432 118.700 0.025 0.000 2.508 140 N HA 0.320 5.061 4.740 0.002 0.000 0.285 140 N C -2.523 172.966 175.510 -0.035 0.000 1.144 140 N CA -1.745 51.306 53.050 0.001 0.000 0.978 140 N CB 0.856 39.340 38.487 -0.005 0.000 1.180 140 N HN 0.357 nan 8.380 nan 0.000 0.484 141 P HA -0.014 nan 4.420 nan 0.000 0.281 141 P C 0.729 178.008 177.300 -0.036 0.000 1.286 141 P CA -0.006 63.059 63.100 -0.059 0.000 0.772 141 P CB 1.350 32.995 31.700 -0.090 0.000 0.862 142 V N 3.957 123.875 119.914 0.007 0.000 2.392 142 V HA -0.238 3.883 4.120 0.002 0.000 0.249 142 V C 1.568 177.637 176.094 -0.042 0.000 1.059 142 V CA 2.160 64.453 62.300 -0.012 0.000 1.051 142 V CB -0.736 31.089 31.823 0.004 0.000 0.658 142 V HN 0.466 nan 8.190 nan 0.000 0.455 143 D N -0.574 119.814 120.400 -0.021 0.000 2.219 143 D HA -0.102 4.539 4.640 0.002 0.000 0.205 143 D C 2.101 178.365 176.300 -0.060 0.000 0.970 143 D CA 1.516 55.505 54.000 -0.018 0.000 0.851 143 D CB 0.128 40.928 40.800 -0.001 0.000 0.943 143 D HN 0.494 nan 8.370 nan 0.000 0.488 144 V N 1.440 121.311 119.914 -0.072 0.000 2.302 144 V HA -0.184 3.937 4.120 0.002 0.000 0.243 144 V C 2.536 178.555 176.094 -0.124 0.000 1.036 144 V CA 0.980 63.227 62.300 -0.089 0.000 1.020 144 V CB -0.303 31.465 31.823 -0.091 0.000 0.657 144 V HN 0.131 nan 8.190 nan 0.000 0.453 145 M N -0.207 119.325 119.600 -0.113 0.000 2.149 145 M HA -0.130 4.351 4.480 0.002 0.000 0.261 145 M C 2.363 178.567 176.300 -0.160 0.000 1.064 145 M CA 1.513 56.747 55.300 -0.110 0.000 1.102 145 M CB -1.305 31.251 32.600 -0.074 0.000 1.369 145 M HN 0.347 nan 8.290 nan 0.000 0.408 146 V N 0.250 120.023 119.914 -0.235 0.000 2.358 146 V HA -0.285 3.836 4.120 0.002 0.000 0.246 146 V C 2.371 178.095 176.094 -0.617 0.000 1.047 146 V CA 2.254 64.326 62.300 -0.379 0.000 1.035 146 V CB -0.403 31.188 31.823 -0.387 0.000 0.658 146 V HN 0.592 nan 8.190 nan 0.000 0.452 147 Q N -0.777 118.601 119.800 -0.703 0.000 2.119 147 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 147 Q C 2.205 178.120 176.000 -0.143 0.000 0.972 147 Q CA 1.890 57.344 55.803 -0.581 0.000 0.847 147 Q CB -0.151 28.439 28.738 -0.248 0.000 0.903 147 Q HN 0.697 nan 8.270 nan 0.000 0.433 148 L N 0.212 121.385 121.223 -0.083 0.000 2.046 148 L HA -0.206 4.135 4.340 0.002 0.000 0.208 148 L C 2.430 179.360 176.870 0.099 0.000 1.077 148 L CA 0.636 55.514 54.840 0.063 0.000 0.747 148 L CB -0.512 41.563 42.059 0.026 0.000 0.896 148 L HN 0.335 nan 8.230 nan 0.000 0.432 149 L N -0.658 120.560 121.223 -0.008 0.000 2.093 149 L HA -0.236 4.105 4.340 0.002 0.000 0.208 149 L C 2.602 179.492 176.870 0.033 0.000 1.085 149 L CA 1.725 56.569 54.840 0.006 0.000 0.755 149 L CB -0.875 41.156 42.059 -0.046 0.000 0.904 149 L HN 0.290 nan 8.230 nan 0.000 0.435 150 H N -0.850 118.154 119.070 -0.110 0.000 2.319 150 H HA -0.200 4.357 4.556 0.002 0.000 0.299 150 H C 1.971 177.287 175.328 -0.019 0.000 1.092 150 H CA 2.055 58.072 56.048 -0.051 0.000 1.302 150 H CB 0.267 30.012 29.762 -0.028 0.000 1.373 150 H HN 0.511 nan 8.280 nan 0.000 0.497 151 Q N -0.640 119.048 119.800 -0.186 0.000 2.119 151 Q HA -0.130 4.211 4.340 0.002 0.000 0.201 151 Q C 2.029 177.826 176.000 -0.338 0.000 0.972 151 Q CA 1.133 56.741 55.803 -0.325 0.000 0.847 151 Q CB 0.058 28.649 28.738 -0.244 0.000 0.903 151 Q HN 0.692 nan 8.270 nan 0.000 0.433 152 H N -0.979 118.028 119.070 -0.104 0.000 2.544 152 H HA 0.078 4.635 4.556 0.002 0.000 0.269 152 H C 2.193 177.466 175.328 -0.092 0.000 0.970 152 H CA 1.301 57.294 56.048 -0.091 0.000 1.219 152 H CB 0.507 30.224 29.762 -0.076 0.000 1.421 152 H HN 0.268 nan 8.280 nan 0.000 0.555 153 S N -0.782 114.922 115.700 0.007 0.000 2.486 153 S HA 0.118 4.589 4.470 0.002 0.000 0.220 153 S C 1.896 176.478 174.600 -0.031 0.000 1.011 153 S CA 0.624 58.818 58.200 -0.010 0.000 0.921 153 S CB 0.296 63.497 63.200 0.002 0.000 0.785 153 S HN 0.488 nan 8.310 nan 0.000 0.517 154 G N 1.312 110.067 108.800 -0.075 0.000 2.168 154 G HA2 -0.284 3.677 3.960 0.002 0.000 0.263 154 G HA3 -0.284 3.677 3.960 0.002 0.000 0.263 154 G C 0.280 175.172 174.900 -0.014 0.000 0.977 154 G CA 0.403 45.456 45.100 -0.078 0.000 0.659 154 G HN 1.614 nan 8.290 nan 0.000 0.533 155 V N -1.798 118.142 119.914 0.043 0.000 2.924 155 V HA 0.682 4.803 4.120 0.002 0.000 0.305 155 V C -1.131 175.072 176.094 0.181 0.000 1.073 155 V CA -1.830 60.529 62.300 0.097 0.000 1.098 155 V CB 0.699 32.573 31.823 0.085 0.000 1.000 155 V HN 0.096 nan 8.190 nan 0.000 0.484 156 P HA 0.169 nan 4.420 nan 0.000 0.269 156 P C 0.578 177.973 177.300 0.158 0.000 1.215 156 P CA -0.328 62.867 63.100 0.158 0.000 0.780 156 P CB 0.350 32.114 31.700 0.108 0.000 0.898 157 K N 2.417 122.889 120.400 0.121 0.000 2.209 157 K HA -0.170 4.151 4.320 0.002 0.000 0.204 157 K C 0.912 177.486 176.600 -0.043 0.000 1.048 157 K CA 1.571 57.818 56.287 -0.066 0.000 0.940 157 K CB -0.596 31.849 32.500 -0.092 0.000 0.729 157 K HN 0.397 nan 8.250 nan 0.000 0.451 158 N N 0.914 119.637 118.700 0.037 0.000 2.461 158 N HA -0.066 4.675 4.740 0.002 0.000 0.188 158 N C 0.451 176.066 175.510 0.175 0.000 1.134 158 N CA 0.366 53.469 53.050 0.087 0.000 0.878 158 N CB 0.279 38.824 38.487 0.097 0.000 0.972 158 N HN 0.147 nan 8.380 nan 0.000 0.456 159 K N 0.488 120.956 120.400 0.113 0.000 2.387 159 K HA 0.328 4.649 4.320 0.002 0.000 0.203 159 K C -0.147 176.289 176.600 -0.275 0.000 1.030 159 K CA -0.187 56.158 56.287 0.096 0.000 1.099 159 K CB 1.188 33.761 32.500 0.123 0.000 0.863 159 K HN 0.282 nan 8.250 nan 0.000 0.529 160 I N 1.081 121.520 120.570 -0.218 0.000 2.607 160 I HA 0.416 4.587 4.170 0.002 0.000 0.290 160 I C -1.450 174.591 176.117 -0.126 0.000 1.129 160 I CA -1.130 59.995 61.300 -0.293 0.000 1.042 160 I CB 1.502 39.440 38.000 -0.103 0.000 1.242 160 I HN -0.019 nan 8.210 nan 0.000 0.421 161 I N 3.578 124.032 120.570 -0.194 0.000 3.191 161 I HA 0.919 5.090 4.170 0.002 0.000 0.313 161 I C -0.654 175.444 176.117 -0.032 0.000 1.193 161 I CA -0.892 60.405 61.300 -0.005 0.000 0.968 161 I CB 2.135 40.144 38.000 0.016 0.000 1.262 161 I HN 0.564 nan 8.210 nan 0.000 0.456 162 G N 2.138 110.956 108.800 0.029 0.000 2.448 162 G HA2 0.589 4.551 3.960 0.002 0.000 0.324 162 G HA3 0.589 4.551 3.960 0.002 0.000 0.324 162 G C -1.413 173.466 174.900 -0.034 0.000 1.203 162 G CA -0.814 44.274 45.100 -0.021 0.000 0.954 162 G HN 0.673 nan 8.290 nan 0.000 0.480 163 L N 1.990 123.167 121.223 -0.077 0.000 2.416 163 L HA 0.666 5.007 4.340 0.002 0.000 0.272 163 L C 0.867 177.595 176.870 -0.237 0.000 1.161 163 L CA 1.585 56.350 54.840 -0.124 0.000 0.845 163 L CB 1.090 43.070 42.059 -0.132 0.000 1.119 163 L HN 0.793 nan 8.230 nan 0.000 0.464 164 G N 2.455 111.116 108.800 -0.232 0.000 3.645 164 G HA2 0.085 4.047 3.960 0.002 0.000 0.122 164 G HA3 0.085 4.047 3.960 0.002 0.000 0.122 164 G C 0.806 175.637 174.900 -0.116 0.000 1.252 164 G CA 0.236 45.160 45.100 -0.294 0.000 1.225 164 G HN 0.885 nan 8.290 nan 0.000 0.541 165 G N 0.869 109.643 108.800 -0.044 0.000 2.442 165 G HA2 -0.023 3.938 3.960 0.002 0.000 0.219 165 G HA3 -0.023 3.938 3.960 0.002 0.000 0.219 165 G C 1.738 176.609 174.900 -0.049 0.000 1.141 165 G CA 2.011 47.093 45.100 -0.029 0.000 0.763 165 G HN 0.567 nan 8.290 nan 0.000 0.554 166 V N 0.567 120.449 119.914 -0.053 0.000 2.343 166 V HA -0.140 3.981 4.120 0.002 0.000 0.247 166 V C 2.645 178.707 176.094 -0.052 0.000 1.051 166 V CA 1.696 63.965 62.300 -0.052 0.000 1.036 166 V CB -0.408 31.393 31.823 -0.037 0.000 0.654 166 V HN 0.379 nan 8.190 nan 0.000 0.451 167 L N 0.252 121.440 121.223 -0.058 0.000 2.023 167 L HA -0.100 4.241 4.340 0.002 0.000 0.205 167 L C 2.159 179.023 176.870 -0.010 0.000 1.073 167 L CA 2.039 56.853 54.840 -0.042 0.000 0.745 167 L CB -0.967 41.058 42.059 -0.057 0.000 0.900 167 L HN 0.275 nan 8.230 nan 0.000 0.435 168 D N -0.637 119.779 120.400 0.026 0.000 2.104 168 D HA -0.189 4.452 4.640 0.002 0.000 0.194 168 D C 2.110 178.397 176.300 -0.022 0.000 0.994 168 D CA 2.158 56.184 54.000 0.043 0.000 0.830 168 D CB -0.382 40.466 40.800 0.080 0.000 0.959 168 D HN 0.579 nan 8.370 nan 0.000 0.452 169 T N -0.823 113.704 114.554 -0.044 0.000 2.915 169 T HA -0.121 4.230 4.350 0.002 0.000 0.269 169 T C 2.070 176.730 174.700 -0.068 0.000 1.071 169 T CA 1.553 63.614 62.100 -0.065 0.000 1.132 169 T CB -0.333 68.480 68.868 -0.092 0.000 0.878 169 T HN 0.118 nan 8.240 nan 0.000 0.479 170 S N 2.029 117.687 115.700 -0.070 0.000 2.383 170 S HA -0.150 4.322 4.470 0.002 0.000 0.229 170 S C 2.193 176.716 174.600 -0.128 0.000 1.030 170 S CA 0.741 58.894 58.200 -0.079 0.000 1.002 170 S CB -0.465 62.685 63.200 -0.083 0.000 0.829 170 S HN 0.592 nan 8.310 nan 0.000 0.467 171 R N 0.421 120.813 120.500 -0.180 0.000 2.062 171 R HA 0.171 4.512 4.340 0.002 0.000 0.229 171 R C 2.430 178.469 176.300 -0.435 0.000 1.128 171 R CA 1.201 57.059 56.100 -0.404 0.000 0.960 171 R CB -0.752 29.401 30.300 -0.244 0.000 0.855 171 R HN 0.373 nan 8.270 nan 0.000 0.432 172 L N 1.708 122.854 121.223 -0.128 0.000 2.012 172 L HA -0.183 4.158 4.340 0.002 0.000 0.210 172 L C 1.625 178.505 176.870 0.016 0.000 1.073 172 L CA 1.901 56.749 54.840 0.014 0.000 0.748 172 L CB -0.324 41.732 42.059 -0.006 0.000 0.891 172 L HN -0.005 nan 8.230 nan 0.000 0.431 173 K N -1.765 118.622 120.400 -0.021 0.000 2.032 173 K HA -0.251 4.070 4.320 0.002 0.000 0.209 173 K C 2.148 178.744 176.600 -0.007 0.000 1.048 173 K CA 2.027 58.310 56.287 -0.006 0.000 0.927 173 K CB -0.603 31.891 32.500 -0.009 0.000 0.712 173 K HN 0.330 nan 8.250 nan 0.000 0.441 174 Y N 0.482 120.687 120.300 -0.160 0.000 2.114 174 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 174 Y C 2.000 177.879 175.900 -0.036 0.000 1.143 174 Y CA 1.559 59.569 58.100 -0.149 0.000 1.135 174 Y CB -0.327 37.983 38.460 -0.251 0.000 0.980 174 Y HN 0.043 nan 8.280 nan 0.000 0.499 175 Y N -0.202 120.117 120.300 0.032 0.000 2.165 175 Y HA -0.253 4.299 4.550 0.002 0.000 0.286 175 Y C 2.514 178.362 175.900 -0.086 0.000 1.155 175 Y CA 1.318 59.401 58.100 -0.027 0.000 1.164 175 Y CB -1.116 37.385 38.460 0.068 0.000 0.978 175 Y HN 0.167 nan 8.280 nan 0.000 0.513 176 I N -0.447 120.178 120.570 0.093 0.000 2.315 176 I HA -0.275 3.896 4.170 0.002 0.000 0.248 176 I C 2.500 178.571 176.117 -0.078 0.000 1.117 176 I CA 1.553 62.862 61.300 0.015 0.000 1.404 176 I CB -0.534 37.476 38.000 0.017 0.000 1.071 176 I HN 0.230 nan 8.210 nan 0.000 0.419 177 S N 0.490 116.110 115.700 -0.133 0.000 2.399 177 S HA -0.236 4.235 4.470 0.002 0.000 0.231 177 S C 1.883 176.364 174.600 -0.198 0.000 1.022 177 S CA 1.005 59.102 58.200 -0.171 0.000 0.983 177 S CB -0.449 62.642 63.200 -0.182 0.000 0.803 177 S HN 0.506 nan 8.310 nan 0.000 0.480 178 Q N 0.906 120.545 119.800 -0.270 0.000 2.079 178 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 178 Q C 2.233 178.175 176.000 -0.097 0.000 0.974 178 Q CA 1.604 57.277 55.803 -0.218 0.000 0.840 178 Q CB -0.244 28.338 28.738 -0.260 0.000 0.898 178 Q HN 0.578 nan 8.270 nan 0.000 0.430 179 K N 1.267 121.628 120.400 -0.066 0.000 2.057 179 K HA -0.086 4.235 4.320 0.002 0.000 0.206 179 K C 1.574 178.159 176.600 -0.024 0.000 1.050 179 K CA 1.225 57.494 56.287 -0.031 0.000 0.935 179 K CB -0.105 32.387 32.500 -0.014 0.000 0.715 179 K HN 0.143 nan 8.250 nan 0.000 0.439 180 L N 0.425 121.620 121.223 -0.045 0.000 2.558 180 L HA 0.100 4.441 4.340 0.002 0.000 0.225 180 L C -0.172 176.691 176.870 -0.012 0.000 1.128 180 L CA -0.054 54.770 54.840 -0.026 0.000 0.868 180 L CB -0.381 41.617 42.059 -0.101 0.000 1.006 180 L HN 0.279 nan 8.230 nan 0.000 0.454 181 N N 0.696 119.375 118.700 -0.034 0.000 2.738 181 N HA -0.132 4.609 4.740 0.002 0.000 0.249 181 N C -0.513 174.988 175.510 -0.014 0.000 1.047 181 N CA 1.010 54.047 53.050 -0.023 0.000 0.707 181 N CB -1.388 37.099 38.487 0.000 0.000 0.937 181 N HN 0.316 nan 8.380 nan 0.000 0.545 182 V N -4.159 115.733 119.914 -0.037 0.000 3.126 182 V HA 0.576 4.697 4.120 0.002 0.000 0.314 182 V C 0.999 177.075 176.094 -0.030 0.000 1.138 182 V CA -1.289 60.997 62.300 -0.023 0.000 1.034 182 V CB 2.128 33.932 31.823 -0.031 0.000 1.075 182 V HN 0.279 nan 8.190 nan 0.000 0.442 183 C N 3.874 123.169 119.300 -0.009 0.000 2.590 183 C HA 0.296 4.757 4.460 0.002 0.000 0.411 183 C C -0.373 174.616 174.990 -0.002 0.000 1.420 183 C CA -0.076 58.944 59.018 0.004 0.000 1.643 183 C CB 0.184 27.932 27.740 0.014 0.000 2.528 183 C HN 0.910 nan 8.230 nan 0.000 0.606 184 P HA -0.165 nan 4.420 nan 0.000 0.216 184 P C 1.669 178.985 177.300 0.027 0.000 1.157 184 P CA 1.474 64.596 63.100 0.037 0.000 0.880 184 P CB -0.034 31.762 31.700 0.161 0.000 0.791 185 R N -0.201 120.316 120.500 0.028 0.000 2.193 185 R HA -0.110 4.231 4.340 0.002 0.000 0.229 185 R C 1.380 177.686 176.300 0.009 0.000 1.110 185 R CA 1.354 57.464 56.100 0.017 0.000 0.988 185 R CB -1.105 29.206 30.300 0.018 0.000 0.871 185 R HN 0.105 nan 8.270 nan 0.000 0.458 186 D N -0.747 119.656 120.400 0.004 0.000 2.347 186 D HA -0.018 4.623 4.640 0.002 0.000 0.215 186 D C -0.255 176.036 176.300 -0.014 0.000 0.976 186 D CA 0.480 54.480 54.000 0.001 0.000 0.884 186 D CB 0.253 41.053 40.800 0.001 0.000 0.915 186 D HN -0.006 nan 8.370 nan 0.000 0.526 187 V N 1.315 121.214 119.914 -0.024 0.000 2.432 187 V HA 0.194 4.316 4.120 0.002 0.000 0.275 187 V C 0.206 176.298 176.094 -0.002 0.000 1.043 187 V CA -0.634 61.648 62.300 -0.031 0.000 0.925 187 V CB 1.337 33.133 31.823 -0.045 0.000 0.985 187 V HN -0.043 nan 8.190 nan 0.000 0.466 188 N N 2.313 121.026 118.700 0.021 0.000 2.272 188 N HA 0.834 5.575 4.740 0.002 0.000 0.305 188 N C -0.831 174.722 175.510 0.072 0.000 1.103 188 N CA -0.272 52.798 53.050 0.034 0.000 0.791 188 N CB 1.897 40.423 38.487 0.064 0.000 1.356 188 N HN 0.888 nan 8.380 nan 0.000 0.486 189 A N 1.608 124.442 122.820 0.024 0.000 2.601 189 A HA 0.510 4.831 4.320 0.002 0.000 0.291 189 A C -2.021 175.522 177.584 -0.067 0.000 1.075 189 A CA -0.551 51.541 52.037 0.092 0.000 0.671 189 A CB 1.106 20.140 19.000 0.057 0.000 1.277 189 A HN 0.813 nan 8.150 nan 0.000 0.417 190 H N -0.423 118.666 119.070 0.032 0.000 2.609 190 H HA 0.718 5.275 4.556 0.002 0.000 0.344 190 H C -0.978 174.320 175.328 -0.049 0.000 1.040 190 H CA -0.179 55.856 56.048 -0.021 0.000 1.216 190 H CB 1.501 31.213 29.762 -0.083 0.000 1.529 190 H HN 0.535 nan 8.280 nan 0.000 0.519 191 I N 4.118 124.697 120.570 0.015 0.000 2.466 191 I HA 0.443 4.614 4.170 0.002 0.000 0.289 191 I C -0.436 175.677 176.117 -0.008 0.000 1.026 191 I CA -1.010 60.277 61.300 -0.022 0.000 1.078 191 I CB 1.557 39.523 38.000 -0.056 0.000 1.249 191 I HN 0.376 nan 8.210 nan 0.000 0.429 192 V N 1.927 121.828 119.914 -0.022 0.000 3.119 192 V HA 1.005 5.126 4.120 0.002 0.000 0.311 192 V C 0.535 176.514 176.094 -0.192 0.000 1.259 192 V CA 0.295 62.577 62.300 -0.030 0.000 1.067 192 V CB 1.035 32.893 31.823 0.059 0.000 1.123 192 V HN 0.970 nan 8.190 nan 0.000 0.463 193 G N 0.017 108.575 108.800 -0.403 0.000 4.890 193 G HA2 0.226 4.187 3.960 0.002 0.000 0.221 193 G HA3 0.226 4.187 3.960 0.002 0.000 0.221 193 G C 0.401 174.997 174.900 -0.506 0.000 1.472 193 G CA 0.610 45.137 45.100 -0.956 0.000 0.962 193 G HN 2.646 nan 8.290 nan 0.000 0.671 194 A N -1.123 121.523 122.820 -0.290 0.000 2.612 194 A HA 0.669 4.990 4.320 0.002 0.000 0.293 194 A C -1.015 176.538 177.584 -0.052 0.000 1.075 194 A CA 0.545 52.491 52.037 -0.152 0.000 0.680 194 A CB 1.214 20.110 19.000 -0.174 0.000 1.279 194 A HN 1.785 nan 8.150 nan 0.000 0.411 195 H N 0.090 119.102 119.070 -0.097 0.000 2.761 195 H HA 0.596 5.154 4.556 0.003 0.000 0.284 195 H C 0.444 175.728 175.328 -0.073 0.000 1.105 195 H CA 1.164 57.171 56.048 -0.068 0.000 1.352 195 H CB 0.391 30.127 29.762 -0.045 0.000 1.423 195 H HN 1.524 nan 8.280 nan 0.000 0.464 196 G N 3.434 112.009 108.800 -0.375 0.000 2.345 196 G HA2 -0.160 3.801 3.960 0.002 0.000 0.285 196 G HA3 -0.160 3.801 3.960 0.002 0.000 0.285 196 G C -0.088 174.692 174.900 -0.200 0.000 1.297 196 G CA -0.655 44.254 45.100 -0.318 0.000 0.875 196 G HN 0.453 nan 8.290 nan 0.000 0.506 197 N N -0.023 118.587 118.700 -0.150 0.000 2.519 197 N HA -0.040 4.701 4.740 0.002 0.000 0.186 197 N C 1.385 176.848 175.510 -0.078 0.000 1.062 197 N CA 0.769 53.764 53.050 -0.091 0.000 0.910 197 N CB 0.087 38.534 38.487 -0.067 0.000 0.958 197 N HN 0.309 nan 8.380 nan 0.000 0.445 198 K N 0.877 121.218 120.400 -0.099 0.000 2.410 198 K HA 0.149 4.471 4.320 0.002 0.000 0.200 198 K C 0.719 177.253 176.600 -0.109 0.000 1.023 198 K CA -0.202 56.030 56.287 -0.092 0.000 1.149 198 K CB -0.309 32.130 32.500 -0.103 0.000 0.859 198 K HN 0.423 nan 8.250 nan 0.000 0.514 199 M N -0.323 119.212 119.600 -0.108 0.000 2.245 199 M HA 0.034 4.515 4.480 0.002 0.000 0.335 199 M C -0.101 176.143 176.300 -0.093 0.000 1.155 199 M CA 0.405 55.641 55.300 -0.106 0.000 1.055 199 M CB 0.150 32.700 32.600 -0.084 0.000 1.670 199 M HN -0.335 nan 8.290 nan 0.000 0.447 200 V N 5.146 125.002 119.914 -0.096 0.000 2.318 200 V HA 0.296 4.417 4.120 0.002 0.000 0.271 200 V C -0.199 175.858 176.094 -0.061 0.000 1.030 200 V CA -0.657 61.608 62.300 -0.057 0.000 0.844 200 V CB 0.715 32.520 31.823 -0.030 0.000 1.015 200 V HN 0.680 nan 8.190 nan 0.000 0.460 201 L N 6.476 127.638 121.223 -0.102 0.000 2.281 201 L HA 0.400 4.741 4.340 0.002 0.000 0.285 201 L C 0.044 176.895 176.870 -0.032 0.000 1.074 201 L CA 0.281 54.984 54.840 -0.228 0.000 0.817 201 L CB 0.964 42.594 42.059 -0.715 0.000 1.168 201 L HN 0.480 nan 8.230 nan 0.000 0.434 202 L N 4.708 125.967 121.223 0.060 0.000 2.315 202 L HA 0.264 4.605 4.340 0.002 0.000 0.278 202 L C 1.564 178.631 176.870 0.329 0.000 1.088 202 L CA -0.325 54.651 54.840 0.226 0.000 0.899 202 L CB 0.420 42.621 42.059 0.236 0.000 1.277 202 L HN 0.699 nan 8.230 nan 0.000 0.431 203 K N 2.426 123.069 120.400 0.405 0.000 2.113 203 K HA -0.220 4.101 4.320 0.002 0.000 0.208 203 K C 2.021 178.771 176.600 0.250 0.000 1.047 203 K CA 1.569 58.109 56.287 0.423 0.000 0.928 203 K CB 0.109 32.802 32.500 0.321 0.000 0.716 203 K HN 0.454 nan 8.250 nan 0.000 0.446 204 R N -0.678 119.939 120.500 0.195 0.000 2.152 204 R HA -0.131 4.210 4.340 0.002 0.000 0.232 204 R C 0.667 176.927 176.300 -0.067 0.000 1.117 204 R CA 1.383 57.501 56.100 0.029 0.000 0.981 204 R CB -0.024 30.244 30.300 -0.052 0.000 0.870 204 R HN 0.291 nan 8.270 nan 0.000 0.451 205 Y N -0.197 120.160 120.300 0.095 0.000 2.683 205 Y HA 0.299 4.850 4.550 0.001 0.000 0.297 205 Y C -0.237 175.753 175.900 0.149 0.000 1.147 205 Y CA -0.436 57.713 58.100 0.082 0.000 1.274 205 Y CB 0.417 38.883 38.460 0.011 0.000 1.143 205 Y HN -0.072 nan 8.280 nan 0.000 0.527 206 I N 0.956 121.667 120.570 0.234 0.000 2.385 206 I HA 0.334 4.505 4.170 0.002 0.000 0.294 206 I C 0.166 176.358 176.117 0.125 0.000 0.988 206 I CA -0.457 60.956 61.300 0.190 0.000 1.265 206 I CB 1.498 39.607 38.000 0.181 0.000 1.388 206 I HN 0.064 nan 8.210 nan 0.000 0.480 207 T N 1.756 116.370 114.554 0.100 0.000 2.906 207 T HA 0.607 4.958 4.350 0.002 0.000 0.295 207 T C 0.013 174.711 174.700 -0.004 0.000 1.075 207 T CA -0.624 61.516 62.100 0.067 0.000 1.005 207 T CB 2.335 71.258 68.868 0.092 0.000 1.136 207 T HN 0.221 nan 8.240 nan 0.000 0.498 208 V N -0.090 119.801 119.914 -0.038 0.000 3.368 208 V HA 0.242 4.364 4.120 0.002 0.000 0.255 208 V C -1.557 174.544 176.094 0.013 0.000 1.466 208 V CA -0.389 61.827 62.300 -0.140 0.000 1.095 208 V CB -0.670 30.797 31.823 -0.594 0.000 0.899 208 V HN 0.674 nan 8.190 nan 0.000 0.440 209 P HA -0.035 nan 4.420 nan 0.000 0.304 209 P C 0.846 178.270 177.300 0.206 0.000 1.332 209 P CA 0.467 63.642 63.100 0.126 0.000 0.807 209 P CB 0.063 31.808 31.700 0.075 0.000 1.545 210 Q N -1.005 118.878 119.800 0.138 0.000 1.953 210 Q HA -0.374 3.967 4.340 0.002 0.000 0.150 210 Q C 1.484 177.544 176.000 0.100 0.000 1.568 210 Q CA 2.712 58.573 55.803 0.096 0.000 1.370 210 Q CB -1.866 26.903 28.738 0.052 0.000 1.438 210 Q HN 0.607 nan 8.270 nan 0.000 0.795 211 E N -1.470 118.803 120.200 0.121 0.000 2.106 211 E HA -0.132 4.219 4.350 0.002 0.000 0.192 211 E C 1.502 178.077 176.600 -0.041 0.000 0.984 211 E CA 1.268 57.676 56.400 0.013 0.000 0.806 211 E CB -0.239 29.429 29.700 -0.052 0.000 0.750 211 E HN 0.518 nan 8.360 nan 0.000 0.458 212 F N 0.638 120.592 119.950 0.006 0.000 2.325 212 F HA -0.038 4.490 4.527 0.002 0.000 0.299 212 F C 2.108 177.908 175.800 0.001 0.000 1.090 212 F CA 0.654 58.657 58.000 0.005 0.000 1.392 212 F CB -0.138 38.869 39.000 0.011 0.000 1.053 212 F HN -0.031 nan 8.300 nan 0.000 0.521 213 I N -0.196 120.478 120.570 0.173 0.000 2.286 213 I HA -0.261 3.910 4.170 0.002 0.000 0.245 213 I C 1.930 178.072 176.117 0.042 0.000 1.104 213 I CA 0.881 62.232 61.300 0.086 0.000 1.397 213 I CB -0.506 37.529 38.000 0.058 0.000 1.072 213 I HN 0.076 nan 8.210 nan 0.000 0.417 214 N N 1.262 119.978 118.700 0.026 0.000 2.149 214 N HA -0.160 4.582 4.740 0.002 0.000 0.188 214 N C 1.280 176.781 175.510 -0.015 0.000 1.019 214 N CA 1.168 54.217 53.050 -0.001 0.000 0.857 214 N CB -0.538 37.940 38.487 -0.014 0.000 0.997 214 N HN 0.344 nan 8.380 nan 0.000 0.426 215 N N 1.300 119.983 118.700 -0.028 0.000 2.449 215 N HA 0.025 4.766 4.740 0.002 0.000 0.191 215 N C -0.222 175.283 175.510 -0.008 0.000 1.161 215 N CA 0.170 53.195 53.050 -0.041 0.000 0.863 215 N CB 0.296 38.721 38.487 -0.103 0.000 0.980 215 N HN 0.275 nan 8.380 nan 0.000 0.458 219 I N 0.715 121.340 120.570 0.092 0.000 2.722 219 I HA 0.411 4.582 4.170 0.002 0.000 0.292 219 I C -0.600 175.538 176.117 0.036 0.000 1.267 219 I CA -0.203 61.129 61.300 0.054 0.000 1.036 219 I CB 2.223 40.252 38.000 0.049 0.000 1.281 219 I HN 0.099 nan 8.210 nan 0.000 0.423 220 S N 4.076 119.782 115.700 0.010 0.000 2.687 220 S HA 0.377 4.849 4.470 0.002 0.000 0.283 220 S C 0.501 175.083 174.600 -0.031 0.000 1.170 220 S CA -0.628 57.569 58.200 -0.005 0.000 1.008 220 S CB 1.709 64.903 63.200 -0.009 0.000 1.026 220 S HN 0.673 nan 8.310 nan 0.000 0.541 221 D N 1.309 121.685 120.400 -0.040 0.000 2.123 221 D HA -0.100 4.541 4.640 0.002 0.000 0.196 221 D C 2.160 178.403 176.300 -0.094 0.000 0.992 221 D CA 1.735 55.689 54.000 -0.076 0.000 0.833 221 D CB -0.566 40.197 40.800 -0.060 0.000 0.954 221 D HN 0.720 nan 8.370 nan 0.000 0.455 222 A N 1.189 123.973 122.820 -0.061 0.000 1.902 222 A HA -0.143 4.178 4.320 0.002 0.000 0.217 222 A C 1.377 178.927 177.584 -0.057 0.000 1.181 222 A CA 0.898 52.902 52.037 -0.055 0.000 0.623 222 A CB -0.296 18.684 19.000 -0.033 0.000 0.818 222 A HN 0.190 nan 8.150 nan 0.000 0.443 226 E N 0.812 120.855 120.200 -0.261 0.000 2.110 226 E HA -0.075 4.276 4.350 0.002 0.000 0.193 226 E C 1.914 178.509 176.600 -0.009 0.000 0.988 226 E CA 1.470 57.761 56.400 -0.182 0.000 0.804 226 E CB -0.127 29.508 29.700 -0.109 0.000 0.745 226 E HN 0.610 nan 8.360 nan 0.000 0.458 227 A N 1.018 123.831 122.820 -0.012 0.000 1.898 227 A HA -0.105 4.216 4.320 0.002 0.000 0.216 227 A C 2.322 179.936 177.584 0.049 0.000 1.181 227 A CA 0.882 52.927 52.037 0.014 0.000 0.620 227 A CB -0.562 18.429 19.000 -0.016 0.000 0.819 227 A HN 0.154 nan 8.150 nan 0.000 0.442 228 I N -1.534 119.084 120.570 0.081 0.000 2.226 228 I HA -0.227 3.944 4.170 0.002 0.000 0.245 228 I C 2.201 178.520 176.117 0.338 0.000 1.100 228 I CA 1.054 62.453 61.300 0.164 0.000 1.374 228 I CB -0.304 37.825 38.000 0.215 0.000 1.057 228 I HN 0.256 nan 8.210 nan 0.000 0.413 229 F N 1.127 121.116 119.950 0.065 0.000 2.095 229 F HA -0.275 4.252 4.527 0.001 0.000 0.298 229 F C 2.344 178.182 175.800 0.063 0.000 1.104 229 F CA 1.848 59.892 58.000 0.073 0.000 1.232 229 F CB -1.077 37.957 39.000 0.057 0.000 0.987 229 F HN 0.176 nan 8.300 nan 0.000 0.475 230 D N -0.470 120.074 120.400 0.240 0.000 2.144 230 D HA -0.187 4.454 4.640 0.002 0.000 0.199 230 D C 2.430 178.788 176.300 0.097 0.000 0.984 230 D CA 1.099 55.178 54.000 0.132 0.000 0.834 230 D CB -0.074 40.778 40.800 0.087 0.000 0.955 230 D HN 0.071 nan 8.370 nan 0.000 0.465 231 R N -0.655 119.894 120.500 0.081 0.000 2.096 231 R HA -0.100 4.242 4.340 0.002 0.000 0.235 231 R C 1.881 178.273 176.300 0.153 0.000 1.127 231 R CA 1.640 57.760 56.100 0.033 0.000 0.968 231 R CB -0.257 29.948 30.300 -0.159 0.000 0.861 231 R HN 0.167 nan 8.270 nan 0.000 0.440 232 T N 0.253 114.942 114.554 0.224 0.000 2.708 232 T HA -0.104 4.247 4.350 0.002 0.000 0.266 232 T C 1.799 176.573 174.700 0.124 0.000 1.037 232 T CA 1.534 63.777 62.100 0.238 0.000 1.146 232 T CB -0.139 68.823 68.868 0.156 0.000 0.865 232 T HN 0.036 nan 8.240 nan 0.000 0.435 233 V N 2.490 122.450 119.914 0.076 0.000 2.343 233 V HA -0.119 4.002 4.120 0.002 0.000 0.247 233 V C 1.890 178.021 176.094 0.062 0.000 1.051 233 V CA 1.387 63.711 62.300 0.040 0.000 1.036 233 V CB -0.459 31.379 31.823 0.026 0.000 0.654 233 V HN 0.494 nan 8.190 nan 0.000 0.451 234 N N -0.608 118.140 118.700 0.080 0.000 2.314 234 N HA 0.017 4.759 4.740 0.002 0.000 0.200 234 N C 1.548 177.112 175.510 0.089 0.000 1.135 234 N CA 0.420 53.521 53.050 0.085 0.000 0.835 234 N CB 0.556 39.082 38.487 0.065 0.000 0.989 234 N HN 0.409 nan 8.380 nan 0.000 0.478 235 T N 0.911 115.533 114.554 0.113 0.000 2.684 235 T HA -0.131 4.220 4.350 0.002 0.000 0.267 235 T C 2.051 176.785 174.700 0.057 0.000 1.036 235 T CA 1.497 63.667 62.100 0.117 0.000 1.148 235 T CB -0.059 68.912 68.868 0.172 0.000 0.863 235 T HN 0.350 nan 8.240 nan 0.000 0.436 236 A N 1.216 124.081 122.820 0.075 0.000 1.908 236 A HA -0.079 4.242 4.320 0.002 0.000 0.218 236 A C 2.238 179.686 177.584 -0.227 0.000 1.181 236 A CA 1.501 53.529 52.037 -0.015 0.000 0.627 236 A CB -0.866 18.273 19.000 0.230 0.000 0.818 236 A HN 0.415 nan 8.150 nan 0.000 0.445 237 L N 0.065 121.246 121.223 -0.069 0.000 2.046 237 L HA -0.137 4.204 4.340 0.002 0.000 0.208 237 L C 2.295 179.102 176.870 -0.105 0.000 1.077 237 L CA 2.650 57.428 54.840 -0.104 0.000 0.747 237 L CB -0.674 41.437 42.059 0.085 0.000 0.896 237 L HN 0.629 nan 8.230 nan 0.000 0.432 238 E N -0.430 119.745 120.200 -0.042 0.000 2.085 238 E HA -0.245 4.106 4.350 0.002 0.000 0.194 238 E C 2.212 178.781 176.600 -0.050 0.000 0.994 238 E CA 1.789 58.172 56.400 -0.029 0.000 0.801 238 E CB -0.210 29.493 29.700 0.006 0.000 0.743 238 E HN 0.641 nan 8.360 nan 0.000 0.453 239 I N 0.273 120.800 120.570 -0.073 0.000 2.252 239 I HA -0.216 3.955 4.170 0.002 0.000 0.245 239 I C 2.338 178.385 176.117 -0.117 0.000 1.102 239 I CA 0.499 61.757 61.300 -0.070 0.000 1.385 239 I CB -0.071 37.887 38.000 -0.071 0.000 1.064 239 I HN 0.061 nan 8.210 nan 0.000 0.414 240 V N 1.160 120.928 119.914 -0.244 0.000 2.407 240 V HA -0.248 3.873 4.120 0.002 0.000 0.248 240 V C 1.886 177.877 176.094 -0.171 0.000 1.055 240 V CA 1.736 63.855 62.300 -0.301 0.000 1.049 240 V CB -0.793 30.696 31.823 -0.558 0.000 0.662 240 V HN 0.456 nan 8.190 nan 0.000 0.455 241 N N -0.339 118.286 118.700 -0.125 0.000 2.550 241 N HA 0.023 4.764 4.740 0.002 0.000 0.186 241 N C 1.343 176.834 175.510 -0.032 0.000 1.110 241 N CA 0.889 53.900 53.050 -0.065 0.000 0.912 241 N CB 0.077 38.538 38.487 -0.044 0.000 0.968 241 N HN 0.445 nan 8.380 nan 0.000 0.448 242 L N -2.373 118.838 121.223 -0.021 0.000 2.685 242 L HA 0.177 4.518 4.340 0.002 0.000 0.235 242 L C 1.326 178.246 176.870 0.083 0.000 1.070 242 L CA 0.276 55.127 54.840 0.019 0.000 0.888 242 L CB 0.323 42.393 42.059 0.018 0.000 1.203 242 L HN 0.152 nan 8.230 nan 0.000 0.499 243 H N -0.944 118.091 119.070 -0.059 0.000 4.458 243 H HA 0.629 5.186 4.556 0.002 0.000 0.108 243 H C -0.766 174.540 175.328 -0.037 0.000 1.256 243 H CA 0.449 56.474 56.048 -0.039 0.000 0.987 243 H CB 0.588 30.329 29.762 -0.035 0.000 1.141 243 H HN 0.001 nan 8.280 nan 0.000 0.166 244 A N -0.197 122.260 122.820 -0.605 0.000 2.511 244 A HA 0.524 4.845 4.320 0.002 0.000 0.293 244 A C -0.944 176.432 177.584 -0.346 0.000 1.098 244 A CA -0.004 51.687 52.037 -0.577 0.000 0.643 244 A CB 0.365 18.881 19.000 -0.807 0.000 1.302 244 A HN 0.447 nan 8.150 nan 0.000 0.446 245 S N 1.060 116.627 115.700 -0.221 0.000 2.563 245 S HA 0.375 4.847 4.470 0.002 0.000 0.294 245 S C -2.270 172.345 174.600 0.026 0.000 1.279 245 S CA -0.443 57.688 58.200 -0.114 0.000 1.069 245 S CB -0.223 62.998 63.200 0.036 0.000 0.828 245 S HN 0.378 nan 8.310 nan 0.000 0.497 246 P HA 0.131 nan 4.420 nan 0.000 0.265 246 P C -0.434 176.933 177.300 0.110 0.000 1.193 246 P CA 0.228 63.320 63.100 -0.014 0.000 0.765 246 P CB 0.088 31.788 31.700 0.001 0.000 0.823 247 Y N -0.209 120.102 120.300 0.018 0.000 2.460 247 Y HA 0.193 4.744 4.550 0.002 0.000 0.276 247 Y C 1.320 177.226 175.900 0.010 0.000 1.119 247 Y CA -0.228 57.882 58.100 0.017 0.000 1.181 247 Y CB -0.751 37.718 38.460 0.015 0.000 1.304 247 Y HN -0.043 nan 8.280 nan 0.000 0.536 248 V N 1.624 121.423 119.914 -0.192 0.000 2.283 248 V HA -0.166 3.955 4.120 0.002 0.000 0.243 248 V C 2.745 178.806 176.094 -0.055 0.000 1.039 248 V CA 2.325 64.571 62.300 -0.089 0.000 1.016 248 V CB -1.085 30.630 31.823 -0.181 0.000 0.650 248 V HN 0.552 nan 8.190 nan 0.000 0.449 249 A N 0.427 123.195 122.820 -0.088 0.000 1.898 249 A HA -0.047 4.274 4.320 0.002 0.000 0.216 249 A C 0.541 178.106 177.584 -0.031 0.000 1.181 249 A CA 1.660 53.655 52.037 -0.069 0.000 0.620 249 A CB -1.821 17.123 19.000 -0.095 0.000 0.819 249 A HN 0.525 nan 8.150 nan 0.000 0.442 250 P HA -0.198 nan 4.420 nan 0.000 0.215 250 P C 1.786 179.094 177.300 0.014 0.000 1.157 250 P CA 2.183 65.289 63.100 0.010 0.000 0.874 250 P CB -0.127 31.603 31.700 0.049 0.000 0.790 251 A N -0.142 122.698 122.820 0.035 0.000 1.877 251 A HA -0.135 4.186 4.320 0.002 0.000 0.216 251 A C 2.352 179.948 177.584 0.020 0.000 1.186 251 A CA 2.269 54.329 52.037 0.037 0.000 0.620 251 A CB -1.648 17.390 19.000 0.062 0.000 0.822 251 A HN 0.198 nan 8.150 nan 0.000 0.443 252 A N -0.195 122.628 122.820 0.006 0.000 1.933 252 A HA 0.148 4.469 4.320 0.002 0.000 0.218 252 A C 2.498 180.080 177.584 -0.004 0.000 1.175 252 A CA 2.133 54.168 52.037 -0.002 0.000 0.628 252 A CB -0.995 17.992 19.000 -0.020 0.000 0.814 252 A HN 1.066 nan 8.150 nan 0.000 0.444 253 A N 0.005 122.817 122.820 -0.012 0.000 1.877 253 A HA -0.095 4.227 4.320 0.002 0.000 0.216 253 A C 2.100 179.684 177.584 0.000 0.000 1.186 253 A CA 1.583 53.611 52.037 -0.015 0.000 0.620 253 A CB -0.631 18.350 19.000 -0.033 0.000 0.822 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 I N 0.046 120.620 120.570 0.005 0.000 2.226 254 I HA -0.229 3.942 4.170 0.002 0.000 0.245 254 I C 2.070 178.211 176.117 0.040 0.000 1.100 254 I CA 0.858 62.170 61.300 0.021 0.000 1.374 254 I CB -0.262 37.749 38.000 0.018 0.000 1.057 254 I HN 0.238 nan 8.210 nan 0.000 0.413 255 I N 0.632 121.222 120.570 0.034 0.000 2.286 255 I HA -0.260 3.911 4.170 0.002 0.000 0.248 255 I C 2.525 178.667 176.117 0.042 0.000 1.115 255 I CA 1.496 62.821 61.300 0.041 0.000 1.392 255 I CB -1.258 36.761 38.000 0.033 0.000 1.065 255 I HN 0.408 nan 8.210 nan 0.000 0.418 256 E N 0.865 121.083 120.200 0.030 0.000 2.110 256 E HA -0.231 4.120 4.350 0.002 0.000 0.193 256 E C 2.333 178.959 176.600 0.043 0.000 0.988 256 E CA 1.277 57.694 56.400 0.027 0.000 0.804 256 E CB 0.023 29.731 29.700 0.013 0.000 0.745 256 E HN 0.382 nan 8.360 nan 0.000 0.458 257 M N 0.225 119.859 119.600 0.057 0.000 2.099 257 M HA -0.107 4.374 4.480 0.002 0.000 0.262 257 M C 2.451 178.825 176.300 0.125 0.000 1.067 257 M CA 1.671 57.026 55.300 0.091 0.000 1.124 257 M CB -0.152 32.510 32.600 0.104 0.000 1.353 257 M HN 0.209 nan 8.290 nan 0.000 0.410 258 A N -0.144 122.754 122.820 0.129 0.000 1.902 258 A HA -0.224 4.097 4.320 0.002 0.000 0.217 258 A C 2.027 179.690 177.584 0.131 0.000 1.181 258 A CA 2.000 54.133 52.037 0.159 0.000 0.623 258 A CB -0.843 18.238 19.000 0.135 0.000 0.818 258 A HN 0.584 nan 8.150 nan 0.000 0.443 259 E N -0.466 119.783 120.200 0.082 0.000 2.110 259 E HA -0.169 4.182 4.350 0.002 0.000 0.193 259 E C 2.168 178.785 176.600 0.027 0.000 0.988 259 E CA 1.204 57.633 56.400 0.049 0.000 0.804 259 E CB -0.165 29.555 29.700 0.033 0.000 0.745 259 E HN 0.542 nan 8.360 nan 0.000 0.458 260 S N -0.821 114.899 115.700 0.034 0.000 2.382 260 S HA -0.204 4.267 4.470 0.002 0.000 0.228 260 S C 1.756 176.343 174.600 -0.022 0.000 1.027 260 S CA 1.299 59.504 58.200 0.009 0.000 0.991 260 S CB -0.426 62.788 63.200 0.023 0.000 0.823 260 S HN 0.531 nan 8.310 nan 0.000 0.469 261 Y N 1.755 121.957 120.300 -0.163 0.000 2.133 261 Y HA 0.012 4.563 4.550 0.002 0.000 0.287 261 Y C 1.940 177.726 175.900 -0.189 0.000 1.134 261 Y CA 1.683 59.605 58.100 -0.297 0.000 1.133 261 Y CB -0.582 37.525 38.460 -0.589 0.000 0.987 261 Y HN 0.213 nan 8.280 nan 0.000 0.502 262 L N 0.210 121.357 121.223 -0.126 0.000 2.079 262 L HA -0.226 4.115 4.340 0.002 0.000 0.210 262 L C 1.831 178.593 176.870 -0.181 0.000 1.081 262 L CA 1.790 56.530 54.840 -0.166 0.000 0.752 262 L CB -0.399 41.666 42.059 0.011 0.000 0.896 262 L HN 0.183 nan 8.230 nan 0.000 0.433 263 K N -0.813 119.514 120.400 -0.123 0.000 2.372 263 K HA 0.027 4.348 4.320 0.002 0.000 0.200 263 K C -0.136 176.399 176.600 -0.108 0.000 1.022 263 K CA -0.036 56.194 56.287 -0.096 0.000 1.125 263 K CB 0.266 32.736 32.500 -0.050 0.000 0.855 263 K HN 0.003 nan 8.250 nan 0.000 0.524 264 D N 1.269 121.574 120.400 -0.158 0.000 2.689 264 D HA -0.187 4.454 4.640 0.002 0.000 0.237 264 D C 0.350 176.604 176.300 -0.078 0.000 1.148 264 D CA 0.328 54.246 54.000 -0.137 0.000 0.656 264 D CB -1.115 39.606 40.800 -0.130 0.000 1.050 264 D HN 0.250 nan 8.370 nan 0.000 0.426 265 L N 0.462 121.649 121.223 -0.059 0.000 2.240 265 L HA -0.008 4.333 4.340 0.002 0.000 0.211 265 L C 1.586 178.444 176.870 -0.021 0.000 1.106 265 L CA 1.017 55.838 54.840 -0.032 0.000 0.793 265 L CB -0.285 41.763 42.059 -0.019 0.000 0.927 265 L HN 0.259 nan 8.230 nan 0.000 0.446 266 K N 0.260 120.646 120.400 -0.022 0.000 3.117 266 K HA -0.182 4.139 4.320 0.002 0.000 0.269 266 K C -0.177 176.428 176.600 0.007 0.000 1.098 266 K CA 0.580 56.862 56.287 -0.008 0.000 0.785 266 K CB -1.590 30.904 32.500 -0.009 0.000 1.242 266 K HN 0.339 nan 8.250 nan 0.000 0.491 267 K N 0.901 121.307 120.400 0.010 0.000 2.295 267 K HA 0.200 4.521 4.320 0.002 0.000 0.270 267 K C 0.385 177.001 176.600 0.027 0.000 1.011 267 K CA -0.311 55.986 56.287 0.017 0.000 0.953 267 K CB 1.018 33.528 32.500 0.016 0.000 0.956 267 K HN -0.072 nan 8.250 nan 0.000 0.477 268 V N 5.503 125.435 119.914 0.031 0.000 2.408 268 V HA 0.226 4.347 4.120 0.002 0.000 0.267 268 V C -0.083 176.027 176.094 0.027 0.000 1.047 268 V CA -0.254 62.071 62.300 0.042 0.000 0.937 268 V CB -0.043 31.817 31.823 0.061 0.000 0.999 268 V HN 0.522 nan 8.190 nan 0.000 0.472 269 L N 5.891 127.132 121.223 0.030 0.000 2.431 269 L HA 0.591 4.932 4.340 0.002 0.000 0.266 269 L C -0.553 176.329 176.870 0.019 0.000 0.978 269 L CA -0.577 54.270 54.840 0.012 0.000 0.822 269 L CB 2.599 44.672 42.059 0.024 0.000 1.310 269 L HN 0.428 nan 8.230 nan 0.000 0.409 270 I N 2.112 122.677 120.570 -0.009 0.000 2.396 270 I HA 0.307 4.478 4.170 0.002 0.000 0.289 270 I C -0.443 175.683 176.117 0.016 0.000 1.056 270 I CA 0.027 61.335 61.300 0.013 0.000 1.365 270 I CB 0.567 38.557 38.000 -0.015 0.000 1.407 270 I HN 0.549 nan 8.210 nan 0.000 0.509 271 C N 3.301 122.625 119.300 0.041 0.000 3.171 271 C HA 0.397 4.858 4.460 0.002 0.000 0.308 271 C C 0.312 175.337 174.990 0.059 0.000 1.334 271 C CA -0.824 58.218 59.018 0.039 0.000 1.473 271 C CB 1.941 29.715 27.740 0.058 0.000 1.866 271 C HN 0.700 nan 8.230 nan 0.000 0.465 272 S N 0.876 116.619 115.700 0.072 0.000 2.499 272 S HA 0.584 5.055 4.470 0.002 0.000 0.275 272 S C -0.260 174.462 174.600 0.205 0.000 1.257 272 S CA 0.309 58.591 58.200 0.137 0.000 1.050 272 S CB 0.174 63.462 63.200 0.148 0.000 0.937 272 S HN 0.860 nan 8.310 nan 0.000 0.490 273 T N 4.012 118.606 114.554 0.068 0.000 2.883 273 T HA 0.439 4.790 4.350 0.002 0.000 0.301 273 T C -1.159 173.036 174.700 -0.841 0.000 1.158 273 T CA -0.737 61.203 62.100 -0.267 0.000 1.007 273 T CB 0.890 69.682 68.868 -0.127 0.000 1.186 273 T HN 0.555 nan 8.240 nan 0.000 0.499 274 L N 4.059 124.408 121.223 -1.455 0.000 2.477 274 L HA 0.444 4.785 4.340 0.002 0.000 0.272 274 L C -0.728 175.891 176.870 -0.418 0.000 1.157 274 L CA 0.345 54.483 54.840 -1.171 0.000 0.889 274 L CB -0.282 41.236 42.059 -0.901 0.000 1.158 274 L HN 0.535 nan 8.230 nan 0.000 0.473 275 L N 6.050 127.152 121.223 -0.202 0.000 2.326 275 L HA 0.335 4.676 4.340 0.002 0.000 0.278 275 L C 0.456 177.322 176.870 -0.006 0.000 1.092 275 L CA -0.136 54.692 54.840 -0.021 0.000 0.810 275 L CB 0.719 42.859 42.059 0.135 0.000 1.153 275 L HN 0.668 nan 8.230 nan 0.000 0.439 276 E N 2.089 122.283 120.200 -0.010 0.000 3.385 276 E HA 0.285 4.636 4.350 0.002 0.000 0.206 276 E C 0.724 177.320 176.600 -0.007 0.000 0.997 276 E CA 0.142 56.538 56.400 -0.006 0.000 1.278 276 E CB 0.987 30.672 29.700 -0.025 0.000 1.165 276 E HN 1.004 nan 8.360 nan 0.000 0.452 277 G N 0.838 109.645 108.800 0.012 0.000 2.336 277 G HA2 -0.229 3.732 3.960 0.002 0.000 0.194 277 G HA3 -0.229 3.732 3.960 0.002 0.000 0.194 277 G C 0.215 175.083 174.900 -0.053 0.000 0.999 277 G CA -0.751 44.340 45.100 -0.015 0.000 0.669 277 G HN 0.222 nan 8.290 nan 0.000 0.482 278 Q N -0.371 119.380 119.800 -0.083 0.000 2.330 278 Q HA 0.497 4.838 4.340 0.002 0.000 0.279 278 Q C 0.649 176.539 176.000 -0.183 0.000 1.024 278 Q CA 0.391 56.025 55.803 -0.281 0.000 0.900 278 Q CB -0.054 28.461 28.738 -0.371 0.000 1.221 278 Q HN 0.641 nan 8.270 nan 0.000 0.396 279 Y N 0.104 120.307 120.300 -0.161 0.000 4.753 279 Y HA -0.301 4.250 4.550 0.003 0.000 0.232 279 Y C 1.245 177.091 175.900 -0.091 0.000 1.029 279 Y CA 1.140 59.099 58.100 -0.235 0.000 1.996 279 Y CB -2.003 36.056 38.460 -0.667 0.000 1.602 279 Y HN 0.975 nan 8.280 nan 0.000 0.621 280 G N -1.589 107.203 108.800 -0.013 0.000 2.176 280 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 280 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 280 G C -0.099 174.693 174.900 -0.180 0.000 0.979 280 G CA 0.220 45.259 45.100 -0.101 0.000 0.641 280 G HN 0.678 nan 8.290 nan 0.000 0.530 281 H N 0.278 119.406 119.070 0.097 0.000 2.472 281 H HA 0.717 5.274 4.556 0.001 0.000 0.338 281 H C -0.343 175.038 175.328 0.088 0.000 1.133 281 H CA 0.306 56.430 56.048 0.127 0.000 1.216 281 H CB 1.979 31.881 29.762 0.233 0.000 1.497 281 H HN 0.206 nan 8.280 nan 0.000 0.500 282 S N 1.752 117.566 115.700 0.191 0.000 2.627 282 S HA 0.253 4.724 4.470 0.002 0.000 0.283 282 S C -0.923 173.757 174.600 0.133 0.000 1.127 282 S CA -0.887 57.386 58.200 0.121 0.000 0.863 282 S CB 2.126 65.366 63.200 0.066 0.000 1.121 282 S HN 0.766 nan 8.310 nan 0.000 0.479 286 F N 3.669 123.636 119.950 0.029 0.000 2.399 286 F HA 0.862 5.390 4.527 0.001 0.000 0.334 286 F C 0.876 176.668 175.800 -0.012 0.000 1.097 286 F CA -0.086 57.920 58.000 0.011 0.000 1.076 286 F CB 1.853 40.847 39.000 -0.011 0.000 1.162 286 F HN 0.477 nan 8.300 nan 0.000 0.495 287 G N 0.348 109.227 108.800 0.130 0.000 2.692 287 G HA2 0.506 4.467 3.960 0.002 0.000 0.291 287 G HA3 0.506 4.467 3.960 0.002 0.000 0.291 287 G C -1.086 173.849 174.900 0.059 0.000 1.423 287 G CA -0.745 44.372 45.100 0.028 0.000 0.843 287 G HN 0.853 nan 8.290 nan 0.000 0.486 288 G N -0.650 108.143 108.800 -0.012 0.000 2.364 288 G HA2 0.547 4.508 3.960 0.002 0.000 0.267 288 G HA3 0.547 4.508 3.960 0.002 0.000 0.267 288 G C -0.207 174.760 174.900 0.112 0.000 1.233 288 G CA 0.504 45.624 45.100 0.034 0.000 0.885 288 G HN 0.887 nan 8.290 nan 0.000 0.490 289 T N 3.028 117.665 114.554 0.138 0.000 2.886 289 T HA 0.554 4.905 4.350 0.002 0.000 0.330 289 T C -2.982 171.804 174.700 0.143 0.000 1.488 289 T CA -1.034 61.184 62.100 0.195 0.000 1.054 289 T CB 2.266 71.335 68.868 0.336 0.000 1.348 289 T HN 0.289 nan 8.240 nan 0.000 0.489 290 P HA 0.294 nan 4.420 nan 0.000 0.264 290 P C -0.480 176.877 177.300 0.096 0.000 1.193 290 P CA -0.034 63.142 63.100 0.128 0.000 0.763 290 P CB 0.435 32.246 31.700 0.185 0.000 0.810 291 V N 1.422 121.382 119.914 0.076 0.000 3.102 291 V HA 0.608 4.729 4.120 0.002 0.000 0.312 291 V C -0.516 175.614 176.094 0.060 0.000 1.135 291 V CA -1.130 61.208 62.300 0.064 0.000 1.022 291 V CB 2.181 34.044 31.823 0.067 0.000 1.056 291 V HN 0.182 nan 8.190 nan 0.000 0.436 292 V N 3.012 122.958 119.914 0.052 0.000 2.370 292 V HA 0.480 4.601 4.120 0.002 0.000 0.283 292 V C -0.184 175.940 176.094 0.049 0.000 1.023 292 V CA -0.348 61.978 62.300 0.044 0.000 0.857 292 V CB 1.138 32.980 31.823 0.032 0.000 0.985 292 V HN 0.729 nan 8.190 nan 0.000 0.443 293 L N 5.198 126.448 121.223 0.045 0.000 2.287 293 L HA 0.857 5.198 4.340 0.002 0.000 0.287 293 L C 0.670 177.540 176.870 0.000 0.000 1.022 293 L CA 0.043 54.908 54.840 0.042 0.000 0.814 293 L CB 1.374 43.470 42.059 0.062 0.000 1.217 293 L HN 0.804 nan 8.230 nan 0.000 0.420 294 G N 0.795 109.583 108.800 -0.020 0.000 3.021 294 G HA2 0.507 4.468 3.960 0.002 0.000 0.290 294 G HA3 0.507 4.468 3.960 0.002 0.000 0.290 294 G C 0.515 175.306 174.900 -0.181 0.000 1.291 294 G CA 0.176 45.225 45.100 -0.085 0.000 0.834 294 G HN 0.524 nan 8.290 nan 0.000 0.564 295 A N -0.268 122.406 122.820 -0.243 0.000 1.986 295 A HA -0.074 4.247 4.320 0.002 0.000 0.220 295 A C 1.644 179.104 177.584 -0.207 0.000 1.171 295 A CA 1.792 53.611 52.037 -0.363 0.000 0.640 295 A CB -0.392 18.470 19.000 -0.231 0.000 0.811 295 A HN 0.451 nan 8.150 nan 0.000 0.451 296 N N -0.410 118.263 118.700 -0.046 0.000 2.313 296 N HA 0.277 5.019 4.740 0.002 0.000 0.207 296 N C 1.072 176.674 175.510 0.153 0.000 1.141 296 N CA 0.921 54.008 53.050 0.061 0.000 0.830 296 N CB 0.413 38.923 38.487 0.037 0.000 1.008 296 N HN 0.635 nan 8.380 nan 0.000 0.481 297 G N 0.506 109.427 108.800 0.200 0.000 2.527 297 G HA2 -0.304 3.657 3.960 0.002 0.000 0.262 297 G HA3 -0.304 3.657 3.960 0.002 0.000 0.262 297 G C -0.360 174.640 174.900 0.167 0.000 1.153 297 G CA -0.246 44.969 45.100 0.192 0.000 0.954 297 G HN 0.079 nan 8.290 nan 0.000 0.552 298 V N 3.030 123.081 119.914 0.229 0.000 2.364 298 V HA 0.317 4.438 4.120 0.002 0.000 0.252 298 V C 0.931 177.077 176.094 0.086 0.000 1.075 298 V CA 0.574 62.961 62.300 0.144 0.000 1.033 298 V CB 0.234 32.128 31.823 0.117 0.000 1.116 298 V HN 0.560 nan 8.190 nan 0.000 0.488 302 V N 3.289 123.204 119.914 0.002 0.000 2.357 302 V HA 0.481 4.602 4.120 0.002 0.000 0.284 302 V C -0.269 175.819 176.094 -0.010 0.000 1.018 302 V CA -0.428 61.873 62.300 0.001 0.000 0.841 302 V CB 1.127 32.938 31.823 -0.020 0.000 0.991 302 V HN 0.579 nan 8.190 nan 0.000 0.437 303 I N 4.195 124.773 120.570 0.013 0.000 2.342 303 I HA 0.350 4.521 4.170 0.002 0.000 0.291 303 I C 0.431 176.533 176.117 -0.024 0.000 1.010 303 I CA -0.104 61.195 61.300 -0.001 0.000 1.308 303 I CB 1.191 39.211 38.000 0.033 0.000 1.400 303 I HN 0.653 nan 8.210 nan 0.000 0.488 304 E N 7.542 127.668 120.200 -0.123 0.000 2.115 304 E HA 0.363 4.714 4.350 0.002 0.000 0.282 304 E C -0.929 175.569 176.600 -0.170 0.000 0.987 304 E CA -0.678 55.538 56.400 -0.307 0.000 0.797 304 E CB 0.899 30.303 29.700 -0.494 0.000 1.086 304 E HN 0.524 nan 8.360 nan 0.000 0.397 305 L N 4.115 125.329 121.223 -0.015 0.000 2.426 305 L HA 0.061 4.403 4.340 0.002 0.000 0.271 305 L C 0.643 177.543 176.870 0.050 0.000 1.169 305 L CA 0.152 54.989 54.840 -0.004 0.000 0.836 305 L CB 0.577 42.543 42.059 -0.155 0.000 1.112 305 L HN 0.583 nan 8.230 nan 0.000 0.465 306 Q N 3.772 123.630 119.800 0.097 0.000 3.181 306 Q HA 0.285 4.627 4.340 0.002 0.000 0.293 306 Q C -0.650 175.447 176.000 0.162 0.000 1.406 306 Q CA -0.183 55.675 55.803 0.090 0.000 1.026 306 Q CB 0.117 28.894 28.738 0.066 0.000 1.630 306 Q HN 0.473 nan 8.270 nan 0.000 0.553 307 L N 1.832 123.152 121.223 0.161 0.000 2.461 307 L HA 0.033 4.375 4.340 0.002 0.000 0.272 307 L C 0.824 177.768 176.870 0.124 0.000 1.197 307 L CA -0.380 54.564 54.840 0.174 0.000 0.836 307 L CB 0.009 42.150 42.059 0.136 0.000 1.105 307 L HN 0.536 nan 8.230 nan 0.000 0.477 308 N N -0.064 118.710 118.700 0.123 0.000 2.364 308 N HA 0.056 4.797 4.740 0.002 0.000 0.264 308 N C 0.769 176.327 175.510 0.079 0.000 1.263 308 N CA -0.126 52.975 53.050 0.084 0.000 0.959 308 N CB 0.352 38.882 38.487 0.073 0.000 1.204 308 N HN 0.569 nan 8.380 nan 0.000 0.550 309 S N -1.216 114.522 115.700 0.063 0.000 2.402 309 S HA -0.137 4.334 4.470 0.002 0.000 0.229 309 S C 1.199 175.841 174.600 0.071 0.000 1.021 309 S CA 0.884 59.120 58.200 0.061 0.000 0.974 309 S CB -0.564 62.664 63.200 0.047 0.000 0.800 309 S HN 0.611 nan 8.310 nan 0.000 0.484 310 E N 1.777 122.019 120.200 0.071 0.000 2.072 310 E HA -0.047 4.304 4.350 0.002 0.000 0.191 310 E C 2.115 178.770 176.600 0.093 0.000 0.985 310 E CA 1.466 57.911 56.400 0.075 0.000 0.801 310 E CB -0.301 29.441 29.700 0.070 0.000 0.750 310 E HN 0.739 nan 8.360 nan 0.000 0.452 311 E N 0.586 120.849 120.200 0.106 0.000 2.072 311 E HA -0.118 4.234 4.350 0.002 0.000 0.191 311 E C 1.869 178.546 176.600 0.128 0.000 0.985 311 E CA 0.873 57.346 56.400 0.122 0.000 0.801 311 E CB -0.021 29.764 29.700 0.142 0.000 0.750 311 E HN 0.119 nan 8.360 nan 0.000 0.452 312 K N 0.585 121.055 120.400 0.116 0.000 2.097 312 K HA -0.125 4.196 4.320 0.002 0.000 0.206 312 K C 2.195 178.897 176.600 0.170 0.000 1.049 312 K CA 1.055 57.420 56.287 0.131 0.000 0.933 312 K CB -0.138 32.422 32.500 0.100 0.000 0.717 312 K HN 0.064 nan 8.250 nan 0.000 0.442 313 A N 1.792 124.689 122.820 0.127 0.000 1.902 313 A HA -0.184 4.137 4.320 0.002 0.000 0.217 313 A C 1.875 179.529 177.584 0.116 0.000 1.181 313 A CA 1.466 53.572 52.037 0.114 0.000 0.623 313 A CB -0.185 18.865 19.000 0.083 0.000 0.818 313 A HN 0.071 nan 8.150 nan 0.000 0.443 314 K N -1.245 119.222 120.400 0.111 0.000 2.097 314 K HA -0.045 4.276 4.320 0.002 0.000 0.205 314 K C 1.681 178.325 176.600 0.072 0.000 1.050 314 K CA 1.022 57.356 56.287 0.078 0.000 0.938 314 K CB -0.669 31.873 32.500 0.071 0.000 0.718 314 K HN 0.543 nan 8.250 nan 0.000 0.442 315 F N 2.962 122.890 119.950 -0.037 0.000 2.134 315 F HA -0.211 4.317 4.527 0.002 0.000 0.299 315 F C 1.593 177.356 175.800 -0.063 0.000 1.097 315 F CA 1.605 59.545 58.000 -0.099 0.000 1.264 315 F CB -0.016 38.888 39.000 -0.160 0.000 1.001 315 F HN 0.035 nan 8.300 nan 0.000 0.479 316 D N 0.261 120.834 120.400 0.288 0.000 2.144 316 D HA -0.180 4.461 4.640 0.002 0.000 0.199 316 D C 2.145 178.489 176.300 0.074 0.000 0.984 316 D CA 1.500 55.655 54.000 0.258 0.000 0.834 316 D CB -0.447 40.514 40.800 0.269 0.000 0.955 316 D HN 0.483 nan 8.370 nan 0.000 0.465 317 E N 0.585 120.805 120.200 0.034 0.000 2.077 317 E HA -0.135 4.216 4.350 0.002 0.000 0.193 317 E C 2.120 178.675 176.600 -0.076 0.000 0.989 317 E CA 0.975 57.370 56.400 -0.009 0.000 0.800 317 E CB -0.051 29.647 29.700 -0.003 0.000 0.746 317 E HN 0.202 nan 8.360 nan 0.000 0.452 318 A N 1.594 124.323 122.820 -0.153 0.000 1.877 318 A HA -0.181 4.140 4.320 0.002 0.000 0.216 318 A C 2.158 179.594 177.584 -0.247 0.000 1.186 318 A CA 1.098 52.996 52.037 -0.233 0.000 0.620 318 A CB -0.443 18.337 19.000 -0.367 0.000 0.822 318 A HN 0.116 nan 8.150 nan 0.000 0.443 319 I N 0.036 120.416 120.570 -0.316 0.000 2.226 319 I HA -0.243 3.928 4.170 0.002 0.000 0.245 319 I C 2.925 178.976 176.117 -0.110 0.000 1.100 319 I CA 1.448 62.582 61.300 -0.276 0.000 1.374 319 I CB -1.596 36.119 38.000 -0.475 0.000 1.057 319 I HN 0.374 nan 8.210 nan 0.000 0.413 320 A N 0.507 123.296 122.820 -0.052 0.000 1.933 320 A HA -0.251 4.070 4.320 0.002 0.000 0.218 320 A C 2.289 179.857 177.584 -0.026 0.000 1.175 320 A CA 2.004 54.038 52.037 -0.004 0.000 0.628 320 A CB -0.542 18.470 19.000 0.019 0.000 0.814 320 A HN 0.429 nan 8.150 nan 0.000 0.444 321 E N -0.425 119.742 120.200 -0.055 0.000 2.107 321 E HA -0.094 4.257 4.350 0.002 0.000 0.191 321 E C 1.946 178.508 176.600 -0.063 0.000 0.982 321 E CA 1.847 58.211 56.400 -0.060 0.000 0.809 321 E CB -0.535 29.118 29.700 -0.077 0.000 0.756 321 E HN 0.471 nan 8.360 nan 0.000 0.459 322 T N 0.673 115.183 114.554 -0.073 0.000 2.746 322 T HA -0.112 4.239 4.350 0.002 0.000 0.267 322 T C 1.629 176.312 174.700 -0.029 0.000 1.039 322 T CA 1.497 63.562 62.100 -0.059 0.000 1.142 322 T CB -0.145 68.684 68.868 -0.064 0.000 0.866 322 T HN 0.173 nan 8.240 nan 0.000 0.444 323 K N 0.632 121.025 120.400 -0.011 0.000 2.097 323 K HA -0.051 4.271 4.320 0.002 0.000 0.206 323 K C 2.550 179.157 176.600 0.011 0.000 1.049 323 K CA 0.865 57.163 56.287 0.019 0.000 0.933 323 K CB -0.148 32.376 32.500 0.039 0.000 0.717 323 K HN 0.197 nan 8.250 nan 0.000 0.442 324 R N 0.988 121.485 120.500 -0.006 0.000 2.073 324 R HA -0.088 4.253 4.340 0.002 0.000 0.234 324 R C 2.219 178.504 176.300 -0.025 0.000 1.134 324 R CA 1.562 57.655 56.100 -0.011 0.000 0.952 324 R CB -0.090 30.197 30.300 -0.021 0.000 0.850 324 R HN 0.152 nan 8.270 nan 0.000 0.433 325 M N 0.164 119.738 119.600 -0.044 0.000 2.254 325 M HA -0.115 4.366 4.480 0.002 0.000 0.265 325 M C 2.317 178.568 176.300 -0.081 0.000 1.066 325 M CA 1.320 56.580 55.300 -0.066 0.000 1.123 325 M CB -0.094 32.457 32.600 -0.081 0.000 1.388 325 M HN 0.110 nan 8.290 nan 0.000 0.425 326 K N 0.780 121.144 120.400 -0.060 0.000 2.057 326 K HA -0.137 4.184 4.320 0.002 0.000 0.207 326 K C 1.927 178.485 176.600 -0.070 0.000 1.049 326 K CA 1.497 57.737 56.287 -0.080 0.000 0.931 326 K CB -0.048 32.461 32.500 0.015 0.000 0.714 326 K HN 0.277 nan 8.250 nan 0.000 0.440 327 A N 0.976 123.810 122.820 0.024 0.000 1.933 327 A HA -0.097 4.224 4.320 0.002 0.000 0.218 327 A C 2.006 179.606 177.584 0.027 0.000 1.175 327 A CA 1.151 53.235 52.037 0.079 0.000 0.628 327 A CB -0.458 18.576 19.000 0.058 0.000 0.814 327 A HN 0.310 nan 8.150 nan 0.000 0.444 328 L N -1.072 120.133 121.223 -0.031 0.000 2.291 328 L HA -0.059 4.282 4.340 0.002 0.000 0.214 328 L C 2.807 179.629 176.870 -0.080 0.000 1.120 328 L CA 0.687 55.500 54.840 -0.044 0.000 0.799 328 L CB -0.329 41.697 42.059 -0.054 0.000 0.925 328 L HN 0.417 nan 8.230 nan 0.000 0.446 329 A N -1.579 121.142 122.820 -0.165 0.000 2.119 329 A HA -0.032 4.290 4.320 0.002 0.000 0.216 329 A C 0.989 178.430 177.584 -0.238 0.000 1.152 329 A CA 0.578 52.475 52.037 -0.234 0.000 0.708 329 A CB -0.384 18.419 19.000 -0.329 0.000 0.805 329 A HN 0.276 nan 8.150 nan 0.000 0.460 330 H N 0.000 119.065 119.070 -0.008 0.000 2.539 330 H HA 0.000 4.557 4.556 0.002 0.000 0.296 330 H CA 0.000 56.048 56.048 0.000 0.000 1.023 330 H CB 0.000 29.767 29.762 0.008 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496