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 1xws_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.224 177.300 -0.126 0.000 1.155 33 P CA 0.000 63.100 63.100 0.001 0.000 0.800 33 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 34 L N -0.186 120.820 121.223 -0.361 0.000 2.433 34 L HA 0.120 4.463 4.340 0.005 0.000 0.200 34 L C 1.285 178.068 176.870 -0.145 0.000 1.059 34 L CA 0.798 55.314 54.840 -0.540 0.000 0.835 34 L CB 0.220 41.775 42.059 -0.841 0.000 1.076 34 L HN 0.417 nan 8.230 nan 0.000 0.481 35 E N -0.105 120.017 120.200 -0.130 0.000 2.299 35 E HA -0.099 4.254 4.350 0.005 0.000 0.193 35 E C 2.032 178.602 176.600 -0.051 0.000 0.998 35 E CA 1.048 57.409 56.400 -0.065 0.000 0.851 35 E CB 0.050 29.709 29.700 -0.069 0.000 0.795 35 E HN 0.519 nan 8.360 nan 0.000 0.492 36 S N -0.227 115.434 115.700 -0.066 0.000 2.478 36 S HA -0.051 4.422 4.470 0.005 0.000 0.222 36 S C 1.970 176.507 174.600 -0.105 0.000 1.008 36 S CA 0.326 58.486 58.200 -0.066 0.000 0.928 36 S CB 0.104 63.272 63.200 -0.054 0.000 0.781 36 S HN 0.138 nan 8.310 nan 0.000 0.518 37 Q N -0.585 119.127 119.800 -0.146 0.000 2.302 37 Q HA 0.242 4.585 4.340 0.005 0.000 0.202 37 Q C -0.808 174.792 176.000 -0.667 0.000 0.936 37 Q CA 0.487 56.080 55.803 -0.350 0.000 0.886 37 Q CB 0.337 28.885 28.738 -0.316 0.000 0.986 37 Q HN 0.681 nan 8.270 nan 0.000 0.487 38 Y N -0.166 120.119 120.300 -0.025 0.000 2.425 38 Y HA 0.314 4.867 4.550 0.005 0.000 0.344 38 Y C -0.593 175.295 175.900 -0.020 0.000 0.969 38 Y CA -0.992 57.103 58.100 -0.008 0.000 1.052 38 Y CB 1.659 40.118 38.460 -0.001 0.000 1.215 38 Y HN -0.155 nan 8.280 nan 0.000 0.451 39 Q N 2.959 122.837 119.800 0.129 0.000 2.331 39 Q HA 0.469 4.812 4.340 0.005 0.000 0.257 39 Q C -1.475 174.582 176.000 0.095 0.000 0.957 39 Q CA -0.601 55.247 55.803 0.075 0.000 0.923 39 Q CB 1.663 30.431 28.738 0.049 0.000 1.212 39 Q HN 0.681 nan 8.270 nan 0.000 0.443 40 V N 4.687 124.636 119.914 0.057 0.000 2.432 40 V HA 0.681 4.803 4.120 0.005 0.000 0.275 40 V C 0.196 176.325 176.094 0.058 0.000 1.043 40 V CA 0.238 62.567 62.300 0.047 0.000 0.925 40 V CB 0.946 32.741 31.823 -0.047 0.000 0.985 40 V HN 0.895 nan 8.190 nan 0.000 0.466 41 G N 6.919 115.785 108.800 0.110 0.000 2.736 41 G HA2 0.618 4.581 3.960 0.005 0.000 0.229 41 G HA3 0.618 4.581 3.960 0.005 0.000 0.229 41 G C -2.610 172.400 174.900 0.182 0.000 1.380 41 G CA -1.027 44.143 45.100 0.117 0.000 1.040 41 G HN 0.675 nan 8.290 nan 0.000 0.568 42 P HA 0.170 nan 4.420 nan 0.000 0.272 42 P C -0.324 177.096 177.300 0.201 0.000 1.230 42 P CA -0.504 62.698 63.100 0.170 0.000 0.788 42 P CB 0.985 32.742 31.700 0.096 0.000 0.949 43 L N 2.121 123.414 121.223 0.118 0.000 2.499 43 L HA -0.031 4.312 4.340 0.005 0.000 0.273 43 L C 1.164 177.977 176.870 -0.096 0.000 1.195 43 L CA 0.615 55.328 54.840 -0.211 0.000 0.882 43 L CB -0.387 41.490 42.059 -0.305 0.000 1.133 43 L HN 0.335 nan 8.230 nan 0.000 0.483 44 L N 4.277 125.439 121.223 -0.103 0.000 2.221 44 L HA 0.408 4.751 4.340 0.005 0.000 0.202 44 L C 1.052 177.919 176.870 -0.006 0.000 1.074 44 L CA 0.613 55.440 54.840 -0.021 0.000 0.795 44 L CB -0.314 41.751 42.059 0.009 0.000 0.960 44 L HN 0.854 nan 8.230 nan 0.000 0.458 45 G N -1.236 107.564 108.800 0.001 0.000 2.466 45 G HA2 0.450 4.413 3.960 0.005 0.000 0.291 45 G HA3 0.450 4.413 3.960 0.005 0.000 0.291 45 G C -1.658 173.310 174.900 0.113 0.000 1.460 45 G CA 0.145 45.298 45.100 0.089 0.000 0.791 45 G HN 0.042 nan 8.290 nan 0.000 0.505 46 S N -1.399 114.309 115.700 0.014 0.000 2.607 46 S HA 0.991 5.464 4.470 0.005 0.000 0.273 46 S C 0.147 174.357 174.600 -0.650 0.000 1.148 46 S CA 0.471 58.463 58.200 -0.347 0.000 0.833 46 S CB 1.943 64.990 63.200 -0.256 0.000 1.130 46 S HN 2.605 nan 8.310 nan 0.000 0.470 47 G N 0.287 108.419 108.800 -1.114 0.000 2.552 47 G HA2 0.442 4.405 3.960 0.005 0.000 0.137 47 G HA3 0.442 4.405 3.960 0.005 0.000 0.137 47 G C 0.586 175.071 174.900 -0.691 0.000 1.135 47 G CA 0.144 44.798 45.100 -0.743 0.000 1.047 47 G HN 1.484 nan 8.290 nan 0.000 0.501 48 G N 0.093 108.642 108.800 -0.420 0.000 2.534 48 G HA2 0.225 4.188 3.960 0.005 0.000 0.217 48 G HA3 0.225 4.188 3.960 0.005 0.000 0.217 48 G C 1.333 176.129 174.900 -0.173 0.000 1.128 48 G CA 1.547 46.518 45.100 -0.214 0.000 0.784 48 G HN 0.864 nan 8.290 nan 0.000 0.542 49 F N -0.061 119.848 119.950 -0.068 0.000 2.773 49 F HA 0.511 5.042 4.527 0.006 0.000 0.304 49 F C 1.196 176.976 175.800 -0.033 0.000 1.129 49 F CA -0.657 57.305 58.000 -0.063 0.000 1.378 49 F CB -0.314 38.648 39.000 -0.063 0.000 1.095 49 F HN 0.314 nan 8.300 nan 0.000 0.565 50 G N 0.464 109.059 108.800 -0.341 0.000 2.466 50 G HA2 -0.064 3.898 3.960 0.005 0.000 0.218 50 G HA3 -0.064 3.898 3.960 0.005 0.000 0.218 50 G C -0.789 173.973 174.900 -0.231 0.000 1.237 50 G CA -0.424 44.579 45.100 -0.162 0.000 0.954 50 G HN 0.417 nan 8.290 nan 0.000 0.580 51 S N -0.517 115.190 115.700 0.012 0.000 2.552 51 S HA 0.643 5.116 4.470 0.005 0.000 0.314 51 S C -0.203 174.471 174.600 0.124 0.000 1.099 51 S CA -0.368 57.826 58.200 -0.011 0.000 1.070 51 S CB 1.801 64.991 63.200 -0.016 0.000 0.998 51 S HN 1.172 nan 8.310 nan 0.000 0.474 52 V N 4.446 124.393 119.914 0.054 0.000 2.417 52 V HA 0.481 4.603 4.120 0.005 0.000 0.291 52 V C -1.236 174.810 176.094 -0.080 0.000 1.024 52 V CA -0.664 61.708 62.300 0.121 0.000 0.861 52 V CB 0.671 32.597 31.823 0.172 0.000 0.985 52 V HN 0.825 nan 8.190 nan 0.000 0.436 53 Y N 1.575 121.962 120.300 0.146 0.000 2.420 53 Y HA 0.502 5.055 4.550 0.004 0.000 0.334 53 Y C 0.877 176.826 175.900 0.082 0.000 1.094 53 Y CA -0.410 57.754 58.100 0.106 0.000 1.126 53 Y CB 1.938 40.467 38.460 0.114 0.000 1.217 53 Y HN 0.584 nan 8.280 nan 0.000 0.462 54 S N 0.944 116.776 115.700 0.220 0.000 2.564 54 S HA 0.663 5.136 4.470 0.005 0.000 0.278 54 S C 0.098 174.796 174.600 0.164 0.000 1.333 54 S CA 0.081 58.372 58.200 0.151 0.000 1.048 54 S CB 0.032 63.302 63.200 0.116 0.000 0.900 54 S HN 0.946 nan 8.310 nan 0.000 0.505 55 G N 2.050 110.930 108.800 0.133 0.000 2.682 55 G HA2 0.643 4.606 3.960 0.005 0.000 0.290 55 G HA3 0.643 4.606 3.960 0.005 0.000 0.290 55 G C -1.474 173.512 174.900 0.143 0.000 1.425 55 G CA -0.677 44.507 45.100 0.140 0.000 0.807 55 G HN 0.969 nan 8.290 nan 0.000 0.482 56 I N -2.496 118.174 120.570 0.167 0.000 2.647 56 I HA 0.764 4.937 4.170 0.005 0.000 0.295 56 I C -0.206 176.039 176.117 0.213 0.000 1.078 56 I CA -1.332 60.062 61.300 0.157 0.000 1.048 56 I CB 2.314 40.369 38.000 0.092 0.000 1.239 56 I HN 0.536 nan 8.210 nan 0.000 0.421 57 R N 3.617 124.237 120.500 0.201 0.000 2.347 57 R HA 0.377 4.720 4.340 0.005 0.000 0.304 57 R C 0.214 176.489 176.300 -0.042 0.000 1.072 57 R CA -0.196 55.940 56.100 0.059 0.000 0.980 57 R CB 1.190 31.551 30.300 0.103 0.000 0.986 57 R HN 0.777 nan 8.270 nan 0.000 0.448 58 V N 3.241 123.069 119.914 -0.144 0.000 2.515 58 V HA -0.238 3.885 4.120 0.005 0.000 0.250 58 V C 2.205 178.258 176.094 -0.069 0.000 1.058 58 V CA 2.170 64.416 62.300 -0.089 0.000 1.064 58 V CB -0.259 31.498 31.823 -0.111 0.000 0.675 58 V HN 0.993 nan 8.190 nan 0.000 0.461 59 S N 1.393 117.040 115.700 -0.089 0.000 2.382 59 S HA -0.194 4.279 4.470 0.005 0.000 0.228 59 S C 1.342 175.928 174.600 -0.024 0.000 1.027 59 S CA 1.598 59.765 58.200 -0.055 0.000 0.991 59 S CB -0.220 62.944 63.200 -0.059 0.000 0.823 59 S HN 0.815 nan 8.310 nan 0.000 0.469 60 D N -0.718 119.675 120.400 -0.011 0.000 2.563 60 D HA 0.101 4.744 4.640 0.005 0.000 0.256 60 D C -0.241 176.069 176.300 0.018 0.000 1.400 60 D CA -0.224 53.780 54.000 0.007 0.000 0.800 60 D CB -1.153 39.656 40.800 0.015 0.000 1.145 60 D HN 0.233 nan 8.370 nan 0.000 0.501 61 N N 0.519 119.230 118.700 0.018 0.000 2.708 61 N HA -0.209 4.534 4.740 0.005 0.000 0.251 61 N C -0.099 175.440 175.510 0.049 0.000 1.123 61 N CA 0.328 53.397 53.050 0.032 0.000 0.739 61 N CB -1.601 36.901 38.487 0.025 0.000 1.113 61 N HN 0.383 nan 8.380 nan 0.000 0.561 62 L N 2.559 123.818 121.223 0.060 0.000 2.513 62 L HA 0.153 4.496 4.340 0.005 0.000 0.272 62 L C -1.588 175.339 176.870 0.095 0.000 1.187 62 L CA -0.613 54.272 54.840 0.076 0.000 0.895 62 L CB 0.220 42.334 42.059 0.091 0.000 1.147 62 L HN -0.033 nan 8.230 nan 0.000 0.483 63 P HA 0.088 nan 4.420 nan 0.000 0.267 63 P C -0.972 176.383 177.300 0.092 0.000 1.209 63 P CA 0.068 63.216 63.100 0.081 0.000 0.763 63 P CB 0.734 32.470 31.700 0.060 0.000 0.816 64 V N 0.388 120.365 119.914 0.105 0.000 3.126 64 V HA 0.955 5.078 4.120 0.005 0.000 0.314 64 V C -0.789 175.346 176.094 0.069 0.000 1.138 64 V CA -1.573 60.778 62.300 0.086 0.000 1.034 64 V CB 1.848 33.725 31.823 0.090 0.000 1.075 64 V HN 0.584 nan 8.190 nan 0.000 0.442 65 A N 2.401 125.250 122.820 0.047 0.000 2.331 65 A HA 0.896 5.219 4.320 0.005 0.000 0.320 65 A C -0.665 176.948 177.584 0.047 0.000 1.138 65 A CA -0.679 51.395 52.037 0.061 0.000 0.790 65 A CB 0.789 19.817 19.000 0.047 0.000 1.206 65 A HN 0.907 nan 8.150 nan 0.000 0.470 66 I N 2.706 123.339 120.570 0.105 0.000 2.390 66 I HA 0.318 4.491 4.170 0.005 0.000 0.283 66 I C 0.081 176.314 176.117 0.193 0.000 1.016 66 I CA -0.352 60.994 61.300 0.077 0.000 1.151 66 I CB 1.439 39.481 38.000 0.072 0.000 1.293 66 I HN 0.616 nan 8.210 nan 0.000 0.458 67 K N 6.781 127.235 120.400 0.091 0.000 2.235 67 K HA 0.444 4.766 4.320 0.005 0.000 0.266 67 K C -1.032 175.610 176.600 0.070 0.000 0.980 67 K CA -0.502 55.883 56.287 0.164 0.000 0.849 67 K CB 0.994 33.575 32.500 0.135 0.000 1.098 67 K HN 0.606 nan 8.250 nan 0.000 0.445 68 H N 2.065 121.252 119.070 0.195 0.000 2.469 68 H HA 0.376 4.935 4.556 0.004 0.000 0.342 68 H C -1.094 174.309 175.328 0.124 0.000 1.115 68 H CA -0.835 55.315 56.048 0.170 0.000 1.204 68 H CB 2.296 32.168 29.762 0.183 0.000 1.492 68 H HN 0.307 nan 8.280 nan 0.000 0.499 69 V N 3.335 123.386 119.914 0.227 0.000 2.686 69 V HA 0.175 4.297 4.120 0.005 0.000 0.306 69 V C -0.522 175.666 176.094 0.158 0.000 1.065 69 V CA -0.694 61.690 62.300 0.140 0.000 0.894 69 V CB 2.146 34.007 31.823 0.064 0.000 1.004 69 V HN 0.800 nan 8.190 nan 0.000 0.424 70 E N 4.139 124.407 120.200 0.113 0.000 2.373 70 E HA 0.176 4.529 4.350 0.005 0.000 0.267 70 E C 0.401 177.095 176.600 0.157 0.000 1.032 70 E CA -0.195 56.278 56.400 0.122 0.000 0.889 70 E CB 1.297 31.047 29.700 0.083 0.000 0.984 70 E HN 0.618 nan 8.360 nan 0.000 0.425 71 K N 1.691 122.223 120.400 0.220 0.000 2.097 71 K HA -0.160 4.163 4.320 0.005 0.000 0.206 71 K C 1.030 177.817 176.600 0.312 0.000 1.049 71 K CA 1.193 57.692 56.287 0.354 0.000 0.933 71 K CB 0.085 32.840 32.500 0.427 0.000 0.717 71 K HN 0.398 nan 8.250 nan 0.000 0.442 72 D N 0.311 120.833 120.400 0.203 0.000 2.309 72 D HA -0.103 4.540 4.640 0.005 0.000 0.212 72 D C 1.310 177.682 176.300 0.121 0.000 0.968 72 D CA 0.961 55.056 54.000 0.159 0.000 0.882 72 D CB 0.084 40.947 40.800 0.104 0.000 0.918 72 D HN 0.180 nan 8.370 nan 0.000 0.503 73 R N -0.355 120.199 120.500 0.090 0.000 2.334 73 R HA 0.260 4.603 4.340 0.005 0.000 0.216 73 R C 0.333 176.628 176.300 -0.008 0.000 0.905 73 R CA -0.159 55.961 56.100 0.033 0.000 1.064 73 R CB 0.725 31.030 30.300 0.007 0.000 1.046 73 R HN 0.104 nan 8.270 nan 0.000 0.508 74 I N 1.514 122.076 120.570 -0.013 0.000 2.337 74 I HA -0.025 4.148 4.170 0.005 0.000 0.291 74 I C 1.282 177.352 176.117 -0.079 0.000 1.046 74 I CA 0.041 61.218 61.300 -0.205 0.000 1.324 74 I CB 1.757 39.373 38.000 -0.639 0.000 1.409 74 I HN 0.084 nan 8.210 nan 0.000 0.494 75 S N 2.664 118.301 115.700 -0.105 0.000 2.427 75 S HA 0.055 4.528 4.470 0.005 0.000 0.224 75 S C 0.569 175.187 174.600 0.030 0.000 1.047 75 S CA -0.019 58.191 58.200 0.017 0.000 0.953 75 S CB 0.043 63.238 63.200 -0.009 0.000 0.824 75 S HN 0.611 nan 8.310 nan 0.000 0.502 76 D N 0.599 120.915 120.400 -0.141 0.000 2.329 76 D HA 0.461 5.103 4.640 0.005 0.000 0.232 76 D C -1.779 174.371 176.300 -0.250 0.000 1.088 76 D CA -0.399 53.539 54.000 -0.103 0.000 0.835 76 D CB 0.561 41.295 40.800 -0.111 0.000 1.078 76 D HN 0.311 nan 8.370 nan 0.000 0.495 77 W N 2.145 123.397 121.300 -0.080 0.000 2.706 77 W HA 0.691 5.354 4.660 0.004 0.000 0.346 77 W C 0.633 177.091 176.519 -0.102 0.000 1.071 77 W CA -0.580 56.701 57.345 -0.107 0.000 1.206 77 W CB 2.258 31.674 29.460 -0.074 0.000 1.413 77 W HN 0.412 nan 8.180 nan 0.000 0.542 78 G N 0.430 109.312 108.800 0.136 0.000 3.021 78 G HA2 0.755 4.718 3.960 0.005 0.000 0.290 78 G HA3 0.755 4.718 3.960 0.005 0.000 0.290 78 G C -1.531 173.393 174.900 0.039 0.000 1.291 78 G CA -0.916 44.213 45.100 0.049 0.000 0.834 78 G HN 0.458 nan 8.290 nan 0.000 0.564 79 E N -1.133 119.065 120.200 -0.002 0.000 2.383 79 E HA 0.626 4.979 4.350 0.005 0.000 0.275 79 E C -1.178 175.407 176.600 -0.026 0.000 0.918 79 E CA -0.947 55.450 56.400 -0.005 0.000 0.764 79 E CB 2.052 31.765 29.700 0.020 0.000 1.252 79 E HN 0.358 nan 8.360 nan 0.000 0.449 80 L N 1.970 123.184 121.223 -0.015 0.000 2.439 80 L HA 0.273 4.616 4.340 0.005 0.000 0.261 80 L C -1.545 175.333 176.870 0.013 0.000 1.153 80 L CA -1.980 52.856 54.840 -0.007 0.000 0.808 80 L CB 0.438 42.518 42.059 0.035 0.000 1.126 80 L HN 0.533 nan 8.230 nan 0.000 0.460 81 P HA -0.227 nan 4.420 nan 0.000 0.217 81 P C 0.826 178.140 177.300 0.022 0.000 1.158 81 P CA 1.530 64.637 63.100 0.012 0.000 0.887 81 P CB -0.123 31.583 31.700 0.010 0.000 0.792 82 N N -1.119 117.603 118.700 0.037 0.000 2.571 82 N HA -0.023 4.720 4.740 0.005 0.000 0.189 82 N C 1.137 176.675 175.510 0.047 0.000 1.154 82 N CA 1.324 54.399 53.050 0.043 0.000 0.907 82 N CB -1.131 37.389 38.487 0.054 0.000 0.977 82 N HN 0.266 nan 8.380 nan 0.000 0.449 83 G N -0.766 108.061 108.800 0.045 0.000 2.132 83 G HA2 -0.243 3.720 3.960 0.005 0.000 0.228 83 G HA3 -0.243 3.720 3.960 0.005 0.000 0.228 83 G C -0.203 174.733 174.900 0.061 0.000 1.000 83 G CA 0.259 45.384 45.100 0.041 0.000 0.693 83 G HN 0.500 nan 8.290 nan 0.000 0.515 84 T N -0.094 114.514 114.554 0.090 0.000 2.884 84 T HA 0.459 4.812 4.350 0.005 0.000 0.298 84 T C 0.631 175.395 174.700 0.107 0.000 0.998 84 T CA -0.270 61.910 62.100 0.134 0.000 1.124 84 T CB 1.693 70.703 68.868 0.238 0.000 0.931 84 T HN 0.490 nan 8.240 nan 0.000 0.531 85 R N 2.756 123.336 120.500 0.134 0.000 2.357 85 R HA 0.356 4.699 4.340 0.005 0.000 0.330 85 R C -0.366 176.095 176.300 0.270 0.000 1.102 85 R CA -0.200 55.993 56.100 0.155 0.000 0.974 85 R CB -0.779 29.560 30.300 0.065 0.000 1.002 85 R HN 0.606 nan 8.270 nan 0.000 0.463 86 V N 2.022 122.000 119.914 0.107 0.000 3.074 86 V HA 0.749 4.872 4.120 0.005 0.000 0.314 86 V C -2.555 173.276 176.094 -0.438 0.000 1.117 86 V CA -3.324 58.788 62.300 -0.313 0.000 1.014 86 V CB 1.992 33.414 31.823 -0.668 0.000 1.057 86 V HN 0.538 nan 8.190 nan 0.000 0.438 87 P HA 0.081 nan 4.420 nan 0.000 0.265 87 P C 0.640 177.621 177.300 -0.530 0.000 1.187 87 P CA 0.119 62.669 63.100 -0.916 0.000 0.766 87 P CB 0.341 31.505 31.700 -0.894 0.000 0.820 88 M N 3.670 123.041 119.600 -0.382 0.000 2.143 88 M HA -0.238 4.244 4.480 0.005 0.000 0.258 88 M C 1.778 177.932 176.300 -0.245 0.000 1.071 88 M CA 1.838 56.993 55.300 -0.241 0.000 1.088 88 M CB -1.062 31.441 32.600 -0.163 0.000 1.360 88 M HN 0.488 nan 8.290 nan 0.000 0.404 89 E N -0.972 119.064 120.200 -0.273 0.000 2.130 89 E HA -0.192 4.161 4.350 0.005 0.000 0.196 89 E C 1.724 178.171 176.600 -0.255 0.000 0.998 89 E CA 1.820 58.097 56.400 -0.205 0.000 0.806 89 E CB -0.079 29.514 29.700 -0.178 0.000 0.738 89 E HN 0.443 nan 8.360 nan 0.000 0.459 90 V N 0.386 120.075 119.914 -0.375 0.000 2.295 90 V HA -0.247 3.876 4.120 0.005 0.000 0.246 90 V C 2.455 178.329 176.094 -0.367 0.000 1.049 90 V CA 1.498 63.524 62.300 -0.456 0.000 1.024 90 V CB -0.356 30.995 31.823 -0.787 0.000 0.648 90 V HN 0.211 nan 8.190 nan 0.000 0.447 91 V N 0.025 119.747 119.914 -0.319 0.000 2.282 91 V HA -0.294 3.829 4.120 0.005 0.000 0.249 91 V C 2.304 178.284 176.094 -0.190 0.000 1.057 91 V CA 2.196 64.365 62.300 -0.218 0.000 1.032 91 V CB -0.635 31.090 31.823 -0.163 0.000 0.645 91 V HN 0.442 nan 8.190 nan 0.000 0.447 92 L N -1.021 120.084 121.223 -0.196 0.000 2.027 92 L HA -0.145 4.198 4.340 0.005 0.000 0.206 92 L C 2.463 179.113 176.870 -0.367 0.000 1.074 92 L CA 1.397 56.111 54.840 -0.209 0.000 0.745 92 L CB -0.604 41.384 42.059 -0.117 0.000 0.898 92 L HN 0.283 nan 8.230 nan 0.000 0.433 93 L N -0.066 120.913 121.223 -0.406 0.000 2.042 93 L HA -0.246 4.096 4.340 0.005 0.000 0.210 93 L C 2.718 179.431 176.870 -0.261 0.000 1.076 93 L CA 1.502 56.085 54.840 -0.428 0.000 0.749 93 L CB -0.441 41.444 42.059 -0.290 0.000 0.893 93 L HN 0.232 nan 8.230 nan 0.000 0.432 94 K N -0.034 120.249 120.400 -0.194 0.000 2.097 94 K HA -0.192 4.131 4.320 0.005 0.000 0.206 94 K C 2.106 178.643 176.600 -0.106 0.000 1.049 94 K CA 1.274 57.494 56.287 -0.111 0.000 0.933 94 K CB -0.077 32.375 32.500 -0.080 0.000 0.717 94 K HN 0.279 nan 8.250 nan 0.000 0.442 95 K N 0.592 120.909 120.400 -0.138 0.000 2.148 95 K HA -0.093 4.230 4.320 0.005 0.000 0.204 95 K C 1.872 178.393 176.600 -0.131 0.000 1.050 95 K CA 1.432 57.648 56.287 -0.119 0.000 0.942 95 K CB 0.116 32.546 32.500 -0.117 0.000 0.724 95 K HN 0.132 nan 8.250 nan 0.000 0.446 96 V N -3.417 116.396 119.914 -0.169 0.000 3.621 96 V HA 0.156 4.279 4.120 0.005 0.000 0.285 96 V C 1.165 177.309 176.094 0.084 0.000 1.346 96 V CA 0.364 62.603 62.300 -0.103 0.000 1.104 96 V CB 0.948 32.663 31.823 -0.181 0.000 0.913 96 V HN -0.037 nan 8.190 nan 0.000 0.432 97 S N 0.620 116.314 115.700 -0.011 0.000 2.575 97 S HA 0.269 4.742 4.470 0.005 0.000 0.215 97 S C 0.947 175.558 174.600 0.019 0.000 0.966 97 S CA 0.089 58.292 58.200 0.005 0.000 0.911 97 S CB -0.054 63.126 63.200 -0.032 0.000 0.780 97 S HN 0.590 nan 8.310 nan 0.000 0.514 98 S N 1.788 117.508 115.700 0.033 0.000 2.513 98 S HA 0.614 5.087 4.470 0.005 0.000 0.276 98 S C 0.708 175.301 174.600 -0.011 0.000 1.254 98 S CA -0.072 58.128 58.200 -0.001 0.000 1.053 98 S CB 0.982 64.179 63.200 -0.005 0.000 0.958 98 S HN 0.684 nan 8.310 nan 0.000 0.491 99 G N 2.488 111.218 108.800 -0.117 0.000 2.796 99 G HA2 -0.199 3.764 3.960 0.005 0.000 0.226 99 G HA3 -0.199 3.764 3.960 0.005 0.000 0.226 99 G C -0.674 174.107 174.900 -0.198 0.000 1.381 99 G CA -0.801 44.148 45.100 -0.250 0.000 0.867 99 G HN 0.478 nan 8.290 nan 0.000 0.552 100 F N 1.318 121.237 119.950 -0.052 0.000 2.459 100 F HA 0.626 5.156 4.527 0.005 0.000 0.346 100 F C 1.286 176.972 175.800 -0.190 0.000 1.128 100 F CA 0.094 58.042 58.000 -0.087 0.000 1.268 100 F CB 1.486 40.450 39.000 -0.060 0.000 1.161 100 F HN 1.246 nan 8.300 nan 0.000 0.583 101 S N -0.307 115.395 115.700 0.003 0.000 2.643 101 S HA 0.518 4.991 4.470 0.005 0.000 0.266 101 S C -0.031 174.498 174.600 -0.117 0.000 1.130 101 S CA -0.502 57.569 58.200 -0.216 0.000 0.817 101 S CB 0.941 63.729 63.200 -0.686 0.000 1.107 101 S HN 0.895 nan 8.310 nan 0.000 0.471 102 G N 0.053 108.773 108.800 -0.134 0.000 3.332 102 G HA2 0.451 4.414 3.960 0.005 0.000 0.242 102 G HA3 0.451 4.414 3.960 0.005 0.000 0.242 102 G C -0.207 174.667 174.900 -0.043 0.000 1.276 102 G CA 0.044 45.091 45.100 -0.088 0.000 0.988 102 G HN 0.758 nan 8.290 nan 0.000 0.517 103 V N 1.751 121.663 119.914 -0.004 0.000 2.483 103 V HA 0.279 4.402 4.120 0.005 0.000 0.295 103 V C 0.224 176.359 176.094 0.069 0.000 1.035 103 V CA -1.240 61.120 62.300 0.101 0.000 0.896 103 V CB 1.949 33.896 31.823 0.207 0.000 0.986 103 V HN 0.091 nan 8.190 nan 0.000 0.447 104 I N 4.736 125.359 120.570 0.089 0.000 2.662 104 I HA 0.122 4.295 4.170 0.005 0.000 0.285 104 I C 0.841 176.992 176.117 0.057 0.000 1.161 104 I CA 0.591 61.929 61.300 0.062 0.000 1.415 104 I CB -0.030 38.002 38.000 0.054 0.000 1.385 104 I HN 0.603 nan 8.210 nan 0.000 0.552 105 R N 4.894 125.417 120.500 0.039 0.000 2.457 105 R HA 0.400 4.743 4.340 0.005 0.000 0.284 105 R C -0.440 175.872 176.300 0.020 0.000 1.024 105 R CA -1.015 55.099 56.100 0.022 0.000 1.025 105 R CB 1.101 31.422 30.300 0.035 0.000 1.063 105 R HN 0.337 nan 8.270 nan 0.000 0.493 106 L N 4.053 125.275 121.223 -0.000 0.000 2.315 106 L HA 0.120 4.463 4.340 0.005 0.000 0.283 106 L C 0.298 177.196 176.870 0.046 0.000 1.089 106 L CA 0.523 55.375 54.840 0.020 0.000 0.833 106 L CB 0.501 42.558 42.059 -0.003 0.000 1.170 106 L HN 0.703 nan 8.230 nan 0.000 0.442 107 L N 2.926 124.185 121.223 0.059 0.000 2.249 107 L HA 0.331 4.674 4.340 0.005 0.000 0.207 107 L C 0.207 177.118 176.870 0.067 0.000 1.090 107 L CA 0.273 55.157 54.840 0.073 0.000 0.802 107 L CB -0.162 41.959 42.059 0.102 0.000 0.947 107 L HN 0.626 nan 8.230 nan 0.000 0.453 108 D N -1.864 118.572 120.400 0.059 0.000 2.710 108 D HA 0.319 4.962 4.640 0.005 0.000 0.276 108 D C -2.003 174.310 176.300 0.022 0.000 1.267 108 D CA -0.426 53.542 54.000 -0.052 0.000 0.772 108 D CB 1.715 42.448 40.800 -0.112 0.000 1.299 108 D HN 0.003 nan 8.370 nan 0.000 0.421 109 W N 0.835 121.921 121.300 -0.356 0.000 3.137 109 W HA 0.716 5.379 4.660 0.005 0.000 0.324 109 W C -2.039 174.169 176.519 -0.517 0.000 1.253 109 W CA -1.015 56.188 57.345 -0.236 0.000 1.183 109 W CB 0.192 29.619 29.460 -0.056 0.000 1.424 109 W HN 0.280 nan 8.180 nan 0.000 0.566 110 F N 1.232 121.336 119.950 0.257 0.000 2.588 110 F HA 0.368 4.897 4.527 0.004 0.000 0.310 110 F C -0.099 175.853 175.800 0.254 0.000 1.082 110 F CA -1.048 56.993 58.000 0.068 0.000 0.929 110 F CB 2.528 41.530 39.000 0.003 0.000 1.254 110 F HN 0.376 nan 8.300 nan 0.000 0.455 111 E N 2.890 123.251 120.200 0.268 0.000 2.166 111 E HA 0.561 4.914 4.350 0.005 0.000 0.275 111 E C -0.865 175.690 176.600 -0.075 0.000 0.941 111 E CA -0.579 55.773 56.400 -0.080 0.000 0.784 111 E CB 1.219 30.870 29.700 -0.082 0.000 1.115 111 E HN 0.635 nan 8.360 nan 0.000 0.399 112 R N 3.416 123.816 120.500 -0.167 0.000 2.875 112 R HA 0.302 4.645 4.340 0.005 0.000 0.251 112 R C -1.807 174.435 176.300 -0.096 0.000 1.123 112 R CA -1.962 54.094 56.100 -0.073 0.000 1.064 112 R CB 0.769 31.058 30.300 -0.018 0.000 1.205 112 R HN 0.391 nan 8.270 nan 0.000 0.503 113 P HA -0.126 nan 4.420 nan 0.000 0.218 113 P C -0.157 177.134 177.300 -0.014 0.000 1.148 113 P CA 1.429 64.514 63.100 -0.025 0.000 0.822 113 P CB 0.290 31.986 31.700 -0.007 0.000 0.784 114 D N -1.990 118.409 120.400 -0.003 0.000 2.500 114 D HA 0.124 4.767 4.640 0.005 0.000 0.217 114 D C 0.368 176.703 176.300 0.058 0.000 1.159 114 D CA 0.372 54.393 54.000 0.035 0.000 0.828 114 D CB 0.629 41.453 40.800 0.041 0.000 1.039 114 D HN 0.224 nan 8.370 nan 0.000 0.512 115 S N -0.867 114.838 115.700 0.008 0.000 2.625 115 S HA 0.662 5.135 4.470 0.005 0.000 0.271 115 S C -1.047 173.493 174.600 -0.100 0.000 1.161 115 S CA -0.878 57.362 58.200 0.066 0.000 0.820 115 S CB 1.563 64.846 63.200 0.139 0.000 1.137 115 S HN -0.111 nan 8.310 nan 0.000 0.470 116 F N 0.340 120.370 119.950 0.132 0.000 2.492 116 F HA 0.719 5.249 4.527 0.004 0.000 0.327 116 F C -0.349 175.512 175.800 0.102 0.000 1.079 116 F CA -0.741 57.347 58.000 0.147 0.000 0.967 116 F CB 2.222 41.269 39.000 0.078 0.000 1.169 116 F HN 0.456 nan 8.300 nan 0.000 0.472 117 V N 4.303 124.398 119.914 0.302 0.000 2.444 117 V HA 0.460 4.583 4.120 0.005 0.000 0.294 117 V C -0.852 175.392 176.094 0.250 0.000 1.022 117 V CA -0.683 61.668 62.300 0.085 0.000 0.850 117 V CB 1.584 33.367 31.823 -0.067 0.000 0.992 117 V HN 0.417 nan 8.190 nan 0.000 0.426 118 L N 5.785 127.083 121.223 0.124 0.000 2.322 118 L HA 0.582 4.925 4.340 0.005 0.000 0.281 118 L C -0.384 176.519 176.870 0.055 0.000 1.014 118 L CA -0.269 54.655 54.840 0.141 0.000 0.815 118 L CB 1.787 43.895 42.059 0.081 0.000 1.247 118 L HN 0.392 nan 8.230 nan 0.000 0.421 119 I N 4.990 125.587 120.570 0.045 0.000 2.312 119 I HA 0.423 4.596 4.170 0.005 0.000 0.290 119 I C -0.197 175.916 176.117 -0.006 0.000 1.008 119 I CA -0.322 60.937 61.300 -0.069 0.000 1.226 119 I CB 0.960 38.829 38.000 -0.217 0.000 1.371 119 I HN 0.423 nan 8.210 nan 0.000 0.468 120 L N 5.105 126.327 121.223 -0.000 0.000 2.341 120 L HA 0.456 4.799 4.340 0.005 0.000 0.267 120 L C 0.622 177.512 176.870 0.034 0.000 1.009 120 L CA -0.834 54.022 54.840 0.025 0.000 0.819 120 L CB 1.673 43.750 42.059 0.030 0.000 1.323 120 L HN 0.474 nan 8.230 nan 0.000 0.425 121 E N 1.264 121.490 120.200 0.043 0.000 2.436 121 E HA 0.127 4.480 4.350 0.005 0.000 0.262 121 E C -0.394 176.228 176.600 0.037 0.000 1.063 121 E CA 0.143 56.571 56.400 0.047 0.000 0.944 121 E CB 0.673 30.400 29.700 0.046 0.000 0.950 121 E HN 0.281 nan 8.360 nan 0.000 0.444 122 R N 2.850 123.374 120.500 0.039 0.000 2.507 122 R HA 0.274 4.617 4.340 0.005 0.000 0.298 122 R C -2.707 173.609 176.300 0.026 0.000 1.087 122 R CA -1.914 54.205 56.100 0.031 0.000 0.917 122 R CB 0.969 31.294 30.300 0.042 0.000 1.173 122 R HN 0.250 nan 8.270 nan 0.000 0.472 123 P HA 0.115 nan 4.420 nan 0.000 0.272 123 P C -1.234 176.075 177.300 0.016 0.000 1.223 123 P CA -0.103 63.002 63.100 0.007 0.000 0.784 123 P CB 0.988 32.681 31.700 -0.011 0.000 0.923 124 E N 2.134 122.346 120.200 0.019 0.000 2.291 124 E HA 0.390 4.743 4.350 0.005 0.000 0.276 124 E C -2.717 173.898 176.600 0.025 0.000 0.896 124 E CA -2.275 54.141 56.400 0.025 0.000 0.774 124 E CB 0.753 30.471 29.700 0.030 0.000 1.227 124 E HN 0.219 nan 8.360 nan 0.000 0.413 125 P HA 0.346 nan 4.420 nan 0.000 0.274 125 P C -0.971 176.349 177.300 0.033 0.000 1.237 125 P CA -0.578 62.545 63.100 0.037 0.000 0.793 125 P CB 1.212 32.941 31.700 0.047 0.000 0.977 126 V N 0.943 120.877 119.914 0.033 0.000 3.007 126 V HA 0.503 4.626 4.120 0.005 0.000 0.311 126 V C -1.272 174.844 176.094 0.036 0.000 1.120 126 V CA -0.488 61.823 62.300 0.018 0.000 0.980 126 V CB 2.178 34.003 31.823 0.003 0.000 1.033 126 V HN 0.771 nan 8.190 nan 0.000 0.429 127 Q N 2.430 122.247 119.800 0.029 0.000 2.309 127 Q HA 0.403 4.746 4.340 0.005 0.000 0.273 127 Q C -1.620 174.399 176.000 0.033 0.000 1.040 127 Q CA -0.742 55.101 55.803 0.067 0.000 0.834 127 Q CB 2.121 30.950 28.738 0.152 0.000 1.345 127 Q HN 1.005 nan 8.270 nan 0.000 0.414 128 D N 1.759 122.192 120.400 0.055 0.000 2.357 128 D HA -0.014 4.628 4.640 0.005 0.000 0.242 128 D C 0.794 177.155 176.300 0.102 0.000 1.153 128 D CA -0.459 53.564 54.000 0.039 0.000 0.918 128 D CB 0.810 41.630 40.800 0.034 0.000 1.181 128 D HN 0.501 nan 8.370 nan 0.000 0.435 129 L N 1.301 122.558 121.223 0.058 0.000 2.141 129 L HA 0.029 4.371 4.340 0.005 0.000 0.209 129 L C 1.804 178.814 176.870 0.234 0.000 1.094 129 L CA 1.312 56.221 54.840 0.115 0.000 0.763 129 L CB -0.839 41.236 42.059 0.027 0.000 0.908 129 L HN 0.624 nan 8.230 nan 0.000 0.437 130 F N 0.337 120.340 119.950 0.088 0.000 2.095 130 F HA -0.252 4.279 4.527 0.006 0.000 0.298 130 F C 2.051 177.919 175.800 0.113 0.000 1.104 130 F CA 2.086 60.144 58.000 0.097 0.000 1.232 130 F CB -0.233 38.802 39.000 0.058 0.000 0.987 130 F HN 0.173 nan 8.300 nan 0.000 0.475 131 D N -0.313 120.231 120.400 0.240 0.000 2.149 131 D HA -0.159 4.484 4.640 0.005 0.000 0.201 131 D C 1.998 178.354 176.300 0.093 0.000 0.972 131 D CA 1.077 55.163 54.000 0.142 0.000 0.835 131 D CB -0.597 40.328 40.800 0.209 0.000 0.966 131 D HN 0.361 nan 8.370 nan 0.000 0.476 132 F N 1.256 121.215 119.950 0.016 0.000 2.075 132 F HA -0.110 4.420 4.527 0.005 0.000 0.297 132 F C 2.135 177.930 175.800 -0.008 0.000 1.113 132 F CA 1.214 59.233 58.000 0.033 0.000 1.218 132 F CB -0.241 38.813 39.000 0.090 0.000 0.984 132 F HN -0.147 nan 8.300 nan 0.000 0.472 133 I N -0.340 120.302 120.570 0.120 0.000 2.226 133 I HA -0.326 3.847 4.170 0.005 0.000 0.245 133 I C 2.228 178.231 176.117 -0.190 0.000 1.100 133 I CA 1.771 63.046 61.300 -0.041 0.000 1.374 133 I CB -0.894 37.119 38.000 0.022 0.000 1.057 133 I HN 0.149 nan 8.210 nan 0.000 0.413 134 T N 0.124 114.505 114.554 -0.289 0.000 2.699 134 T HA -0.221 4.132 4.350 0.005 0.000 0.268 134 T C 1.740 176.330 174.700 -0.184 0.000 1.036 134 T CA 1.553 63.475 62.100 -0.297 0.000 1.147 134 T CB -0.262 68.363 68.868 -0.405 0.000 0.862 134 T HN 0.449 nan 8.240 nan 0.000 0.446 135 E N 0.296 120.392 120.200 -0.173 0.000 2.112 135 E HA 0.031 4.384 4.350 0.005 0.000 0.190 135 E C 2.468 178.948 176.600 -0.199 0.000 0.979 135 E CA 0.616 56.923 56.400 -0.155 0.000 0.814 135 E CB 0.052 29.674 29.700 -0.130 0.000 0.762 135 E HN 0.366 nan 8.360 nan 0.000 0.460 136 R N -0.240 120.079 120.500 -0.302 0.000 2.237 136 R HA 0.164 4.507 4.340 0.005 0.000 0.195 136 R C 0.813 176.989 176.300 -0.206 0.000 0.956 136 R CA 0.411 56.325 56.100 -0.311 0.000 1.029 136 R CB 0.893 30.851 30.300 -0.569 0.000 0.972 136 R HN 0.138 nan 8.270 nan 0.000 0.493 137 G N 0.889 109.582 108.800 -0.177 0.000 2.681 137 G HA2 -0.207 3.755 3.960 0.005 0.000 0.220 137 G HA3 -0.207 3.755 3.960 0.005 0.000 0.220 137 G C -0.410 174.429 174.900 -0.101 0.000 1.353 137 G CA -0.633 44.393 45.100 -0.123 0.000 0.872 137 G HN 0.407 nan 8.290 nan 0.000 0.557 138 A N -0.502 122.269 122.820 -0.081 0.000 2.561 138 A HA 0.466 4.789 4.320 0.005 0.000 0.234 138 A C 1.005 178.555 177.584 -0.056 0.000 1.055 138 A CA 0.743 52.739 52.037 -0.070 0.000 0.756 138 A CB -0.205 18.746 19.000 -0.082 0.000 0.986 138 A HN 1.323 nan 8.150 nan 0.000 0.505 139 L N 2.345 123.550 121.223 -0.031 0.000 2.375 139 L HA 0.196 4.539 4.340 0.005 0.000 0.271 139 L C 0.778 177.618 176.870 -0.051 0.000 1.107 139 L CA -0.441 54.378 54.840 -0.034 0.000 0.806 139 L CB 0.620 42.674 42.059 -0.009 0.000 1.146 139 L HN 0.785 nan 8.230 nan 0.000 0.447 140 Q N 1.447 121.202 119.800 -0.075 0.000 2.349 140 Q HA -0.056 4.287 4.340 0.005 0.000 0.287 140 Q C 0.741 176.717 176.000 -0.039 0.000 1.044 140 Q CA 0.110 55.883 55.803 -0.050 0.000 0.918 140 Q CB 0.849 29.570 28.738 -0.028 0.000 1.242 140 Q HN 0.537 nan 8.270 nan 0.000 0.405 141 E N 1.800 122.031 120.200 0.053 0.000 2.130 141 E HA -0.293 4.060 4.350 0.005 0.000 0.196 141 E C 1.622 178.257 176.600 0.058 0.000 0.998 141 E CA 1.294 57.811 56.400 0.196 0.000 0.806 141 E CB 0.088 30.001 29.700 0.355 0.000 0.738 141 E HN 0.651 nan 8.360 nan 0.000 0.459 142 E N 0.539 120.709 120.200 -0.049 0.000 2.097 142 E HA -0.241 4.112 4.350 0.005 0.000 0.196 142 E C 2.102 178.553 176.600 -0.248 0.000 1.000 142 E CA 0.976 57.302 56.400 -0.123 0.000 0.804 142 E CB 0.017 29.721 29.700 0.007 0.000 0.740 142 E HN 0.126 nan 8.360 nan 0.000 0.454 143 L N 0.387 121.341 121.223 -0.448 0.000 2.095 143 L HA 0.064 4.407 4.340 0.005 0.000 0.204 143 L C 2.223 178.797 176.870 -0.494 0.000 1.080 143 L CA 1.966 56.373 54.840 -0.722 0.000 0.759 143 L CB -0.636 40.805 42.059 -1.030 0.000 0.914 143 L HN 0.130 nan 8.230 nan 0.000 0.439 144 A N -0.041 122.670 122.820 -0.181 0.000 1.940 144 A HA -0.263 4.060 4.320 0.005 0.000 0.219 144 A C 2.540 180.287 177.584 0.271 0.000 1.176 144 A CA 1.869 53.968 52.037 0.103 0.000 0.631 144 A CB -0.713 18.413 19.000 0.210 0.000 0.814 144 A HN 0.541 nan 8.150 nan 0.000 0.446 145 R N -0.350 120.194 120.500 0.073 0.000 2.083 145 R HA -0.144 4.199 4.340 0.005 0.000 0.237 145 R C 2.484 178.832 176.300 0.080 0.000 1.137 145 R CA 2.002 57.999 56.100 -0.170 0.000 0.951 145 R CB -0.457 29.438 30.300 -0.675 0.000 0.851 145 R HN 0.495 nan 8.270 nan 0.000 0.434 146 S N -0.224 115.483 115.700 0.011 0.000 2.353 146 S HA -0.144 4.329 4.470 0.005 0.000 0.222 146 S C 1.888 176.701 174.600 0.354 0.000 1.035 146 S CA 1.346 59.615 58.200 0.115 0.000 1.025 146 S CB -0.429 62.782 63.200 0.018 0.000 0.902 146 S HN 0.486 nan 8.310 nan 0.000 0.440 147 F N -0.125 119.879 119.950 0.091 0.000 2.102 147 F HA -0.068 4.462 4.527 0.005 0.000 0.298 147 F C 2.219 178.129 175.800 0.184 0.000 1.105 147 F CA 1.143 59.196 58.000 0.089 0.000 1.239 147 F CB -0.379 38.654 39.000 0.054 0.000 0.991 147 F HN 0.298 nan 8.300 nan 0.000 0.474 148 F N 0.337 120.476 119.950 0.315 0.000 2.146 148 F HA -0.252 4.278 4.527 0.005 0.000 0.298 148 F C 2.322 178.231 175.800 0.181 0.000 1.096 148 F CA 1.252 59.392 58.000 0.233 0.000 1.275 148 F CB -0.787 38.407 39.000 0.323 0.000 1.008 148 F HN 0.106 nan 8.300 nan 0.000 0.480 149 W N 1.478 122.828 121.300 0.084 0.000 2.318 149 W HA -0.275 4.388 4.660 0.005 0.000 0.313 149 W C 2.107 178.548 176.519 -0.130 0.000 1.221 149 W CA 2.310 59.615 57.345 -0.066 0.000 1.266 149 W CB -0.677 28.775 29.460 -0.015 0.000 1.150 149 W HN 0.191 nan 8.180 nan 0.000 0.496 150 Q N -0.272 119.603 119.800 0.125 0.000 2.124 150 Q HA -0.195 4.148 4.340 0.005 0.000 0.202 150 Q C 2.139 178.029 176.000 -0.183 0.000 0.977 150 Q CA 1.942 57.739 55.803 -0.011 0.000 0.850 150 Q CB -0.520 28.235 28.738 0.029 0.000 0.901 150 Q HN 0.163 nan 8.270 nan 0.000 0.429 151 V N 1.169 120.959 119.914 -0.206 0.000 2.307 151 V HA -0.257 3.866 4.120 0.005 0.000 0.245 151 V C 2.236 178.051 176.094 -0.465 0.000 1.045 151 V CA 1.466 63.591 62.300 -0.291 0.000 1.024 151 V CB -0.552 31.146 31.823 -0.209 0.000 0.651 151 V HN 0.323 nan 8.190 nan 0.000 0.449 152 L N -0.326 120.505 121.223 -0.654 0.000 2.013 152 L HA -0.201 4.142 4.340 0.005 0.000 0.212 152 L C 2.780 179.220 176.870 -0.717 0.000 1.073 152 L CA 1.619 55.973 54.840 -0.810 0.000 0.753 152 L CB -0.743 40.770 42.059 -0.910 0.000 0.890 152 L HN 0.331 nan 8.230 nan 0.000 0.432 153 E N 0.133 119.967 120.200 -0.609 0.000 2.077 153 E HA -0.225 4.128 4.350 0.005 0.000 0.193 153 E C 2.302 178.735 176.600 -0.279 0.000 0.989 153 E CA 1.435 57.577 56.400 -0.430 0.000 0.800 153 E CB -0.252 29.253 29.700 -0.325 0.000 0.746 153 E HN 0.513 nan 8.360 nan 0.000 0.452 154 A N 1.071 123.737 122.820 -0.257 0.000 1.877 154 A HA -0.142 4.181 4.320 0.005 0.000 0.216 154 A C 2.630 180.126 177.584 -0.147 0.000 1.186 154 A CA 1.550 53.498 52.037 -0.148 0.000 0.620 154 A CB -0.690 18.220 19.000 -0.150 0.000 0.822 154 A HN 0.137 nan 8.150 nan 0.000 0.443 155 V N 0.033 119.737 119.914 -0.350 0.000 2.358 155 V HA -0.258 3.865 4.120 0.005 0.000 0.246 155 V C 2.612 178.359 176.094 -0.578 0.000 1.047 155 V CA 2.158 64.167 62.300 -0.485 0.000 1.035 155 V CB -0.863 30.556 31.823 -0.674 0.000 0.658 155 V HN 0.522 nan 8.190 nan 0.000 0.452 156 R N -0.584 119.572 120.500 -0.573 0.000 2.091 156 R HA -0.219 4.124 4.340 0.005 0.000 0.238 156 R C 2.341 178.607 176.300 -0.055 0.000 1.136 156 R CA 1.968 57.888 56.100 -0.300 0.000 0.959 156 R CB -0.630 29.519 30.300 -0.252 0.000 0.856 156 R HN 0.652 nan 8.270 nan 0.000 0.437 157 H N 0.477 119.474 119.070 -0.122 0.000 2.289 157 H HA -0.165 4.394 4.556 0.005 0.000 0.296 157 H C 2.014 177.361 175.328 0.033 0.000 1.091 157 H CA 2.118 58.146 56.048 -0.033 0.000 1.274 157 H CB -0.455 29.286 29.762 -0.036 0.000 1.364 157 H HN 0.174 nan 8.280 nan 0.000 0.490 158 C N 0.413 119.713 119.300 0.000 0.000 2.393 158 C HA -0.198 4.265 4.460 0.005 0.000 0.276 158 C C 2.608 177.692 174.990 0.156 0.000 1.215 158 C CA 1.498 60.561 59.018 0.074 0.000 1.743 158 C CB -1.333 26.578 27.740 0.284 0.000 2.044 158 C HN 0.729 nan 8.230 nan 0.000 0.464 159 H N 0.247 119.353 119.070 0.060 0.000 2.387 159 H HA -0.126 4.433 4.556 0.005 0.000 0.299 159 H C 1.924 177.274 175.328 0.037 0.000 1.099 159 H CA 1.208 57.316 56.048 0.099 0.000 1.315 159 H CB -0.166 29.730 29.762 0.223 0.000 1.380 159 H HN 0.519 nan 8.280 nan 0.000 0.513 160 N N 0.529 119.301 118.700 0.120 0.000 2.244 160 N HA -0.106 4.637 4.740 0.005 0.000 0.183 160 N C 1.543 177.034 175.510 -0.032 0.000 1.016 160 N CA 0.745 53.818 53.050 0.037 0.000 0.866 160 N CB -0.351 38.149 38.487 0.021 0.000 0.980 160 N HN 0.315 nan 8.380 nan 0.000 0.430 161 C N -0.226 119.008 119.300 -0.108 0.000 2.576 161 C HA 0.297 4.760 4.460 0.005 0.000 0.267 161 C C 1.584 176.543 174.990 -0.052 0.000 1.364 161 C CA 0.148 59.090 59.018 -0.125 0.000 1.723 161 C CB -1.141 26.445 27.740 -0.257 0.000 1.778 161 C HN 0.609 nan 8.230 nan 0.000 0.572 162 G N 0.503 109.301 108.800 -0.003 0.000 2.137 162 G HA2 -0.187 3.776 3.960 0.005 0.000 0.237 162 G HA3 -0.187 3.776 3.960 0.005 0.000 0.237 162 G C -0.138 174.780 174.900 0.029 0.000 1.002 162 G CA 0.314 45.420 45.100 0.010 0.000 0.702 162 G HN 0.421 nan 8.290 nan 0.000 0.515 163 V N 0.409 120.365 119.914 0.069 0.000 2.540 163 V HA 0.734 4.857 4.120 0.005 0.000 0.302 163 V C -0.029 176.194 176.094 0.216 0.000 1.035 163 V CA -0.967 61.405 62.300 0.120 0.000 0.873 163 V CB 1.866 33.758 31.823 0.115 0.000 0.992 163 V HN 0.396 nan 8.190 nan 0.000 0.428 164 L N 3.913 125.233 121.223 0.163 0.000 2.287 164 L HA 0.485 4.828 4.340 0.005 0.000 0.287 164 L C 1.185 178.157 176.870 0.170 0.000 1.022 164 L CA 0.129 55.066 54.840 0.163 0.000 0.814 164 L CB 1.027 43.092 42.059 0.010 0.000 1.217 164 L HN 0.744 nan 8.230 nan 0.000 0.420 165 H N 4.875 124.011 119.070 0.111 0.000 2.326 165 H HA -0.012 4.547 4.556 0.005 0.000 0.301 165 H C 0.660 175.917 175.328 -0.119 0.000 1.081 165 H CA 1.937 57.930 56.048 -0.091 0.000 1.334 165 H CB 0.520 30.131 29.762 -0.251 0.000 1.385 165 H HN 0.742 nan 8.280 nan 0.000 0.504 166 R N -0.518 120.056 120.500 0.124 0.000 3.977 166 R HA -0.187 4.156 4.340 0.005 0.000 0.428 166 R C -0.498 175.855 176.300 0.089 0.000 1.079 166 R CA 1.193 57.335 56.100 0.070 0.000 1.269 166 R CB -1.592 28.684 30.300 -0.040 0.000 1.856 166 R HN 0.336 nan 8.270 nan 0.000 0.551 167 D N 0.303 120.840 120.400 0.228 0.000 2.992 167 D HA 0.284 4.927 4.640 0.005 0.000 0.372 167 D C -0.401 175.896 176.300 -0.004 0.000 1.374 167 D CA -0.284 53.762 54.000 0.076 0.000 0.769 167 D CB 0.284 41.039 40.800 -0.074 0.000 1.215 167 D HN 0.144 nan 8.370 nan 0.000 0.473 168 I N 2.146 122.659 120.570 -0.095 0.000 2.533 168 I HA 0.136 4.309 4.170 0.005 0.000 0.284 168 I C 0.565 176.456 176.117 -0.376 0.000 1.109 168 I CA 0.607 61.721 61.300 -0.309 0.000 1.412 168 I CB 0.235 38.126 38.000 -0.182 0.000 1.396 168 I HN 0.094 nan 8.210 nan 0.000 0.543 169 K N 3.199 123.330 120.400 -0.449 0.000 2.658 169 K HA 0.244 4.567 4.320 0.005 0.000 0.293 169 K C -0.292 176.162 176.600 -0.243 0.000 1.026 169 K CA -0.804 55.075 56.287 -0.679 0.000 0.871 169 K CB 0.686 32.421 32.500 -1.275 0.000 1.524 169 K HN 0.338 nan 8.250 nan 0.000 0.400 170 D N 0.696 121.083 120.400 -0.022 0.000 2.149 170 D HA -0.221 4.422 4.640 0.005 0.000 0.198 170 D C 0.990 177.334 176.300 0.073 0.000 0.990 170 D CA 1.605 55.672 54.000 0.112 0.000 0.839 170 D CB -0.223 40.745 40.800 0.280 0.000 0.948 170 D HN 0.682 nan 8.370 nan 0.000 0.460 171 E N -0.385 119.827 120.200 0.020 0.000 2.268 171 E HA -0.051 4.302 4.350 0.005 0.000 0.195 171 E C 0.639 177.164 176.600 -0.125 0.000 0.995 171 E CA 0.519 56.886 56.400 -0.055 0.000 0.836 171 E CB -0.069 29.526 29.700 -0.175 0.000 0.763 171 E HN 0.247 nan 8.360 nan 0.000 0.491 172 N N 0.293 118.897 118.700 -0.160 0.000 2.279 172 N HA 0.189 4.932 4.740 0.005 0.000 0.226 172 N C -0.699 174.695 175.510 -0.193 0.000 1.126 172 N CA 0.255 53.192 53.050 -0.187 0.000 0.846 172 N CB 0.680 39.047 38.487 -0.201 0.000 1.050 172 N HN 0.075 nan 8.380 nan 0.000 0.502 173 I N 1.163 121.642 120.570 -0.152 0.000 2.447 173 I HA 0.291 4.464 4.170 0.005 0.000 0.287 173 I C -0.556 175.474 176.117 -0.144 0.000 1.023 173 I CA -0.562 60.641 61.300 -0.162 0.000 1.083 173 I CB 2.034 39.936 38.000 -0.163 0.000 1.245 173 I HN -0.301 nan 8.210 nan 0.000 0.434 174 L N 6.836 127.970 121.223 -0.148 0.000 2.307 174 L HA 0.557 4.900 4.340 0.005 0.000 0.282 174 L C -0.385 176.367 176.870 -0.196 0.000 1.051 174 L CA -0.684 54.076 54.840 -0.134 0.000 0.804 174 L CB 1.619 43.621 42.059 -0.094 0.000 1.197 174 L HN 0.459 nan 8.230 nan 0.000 0.431 175 I N 2.297 122.740 120.570 -0.212 0.000 2.321 175 I HA 0.131 4.304 4.170 0.005 0.000 0.291 175 I C 0.056 176.088 176.117 -0.142 0.000 0.998 175 I CA -0.387 60.748 61.300 -0.276 0.000 1.227 175 I CB 1.343 39.094 38.000 -0.415 0.000 1.368 175 I HN 0.502 nan 8.210 nan 0.000 0.466 176 D N 7.262 127.591 120.400 -0.119 0.000 2.402 176 D HA 0.114 4.757 4.640 0.005 0.000 0.235 176 D C 0.952 177.241 176.300 -0.019 0.000 1.226 176 D CA 0.031 54.001 54.000 -0.050 0.000 0.918 176 D CB 0.928 41.702 40.800 -0.043 0.000 1.043 176 D HN 0.493 nan 8.370 nan 0.000 0.506 177 L N 3.319 124.553 121.223 0.019 0.000 2.265 177 L HA -0.142 4.201 4.340 0.005 0.000 0.215 177 L C 1.796 178.755 176.870 0.149 0.000 1.117 177 L CA 0.539 55.426 54.840 0.078 0.000 0.782 177 L CB -0.220 41.906 42.059 0.111 0.000 0.914 177 L HN 0.282 nan 8.230 nan 0.000 0.441 178 N N -0.049 118.731 118.700 0.133 0.000 2.368 178 N HA -0.015 4.728 4.740 0.005 0.000 0.176 178 N C 1.755 177.412 175.510 0.245 0.000 1.021 178 N CA 0.811 53.988 53.050 0.212 0.000 0.888 178 N CB 0.153 38.692 38.487 0.087 0.000 0.995 178 N HN 0.275 nan 8.380 nan 0.000 0.437 179 R N -0.748 119.814 120.500 0.104 0.000 2.265 179 R HA 0.223 4.566 4.340 0.005 0.000 0.194 179 R C 0.747 177.061 176.300 0.024 0.000 0.931 179 R CA 0.543 56.676 56.100 0.054 0.000 1.032 179 R CB 0.434 30.738 30.300 0.007 0.000 0.980 179 R HN 0.111 nan 8.270 nan 0.000 0.497 180 G N 1.975 110.789 108.800 0.023 0.000 2.160 180 G HA2 -0.301 3.662 3.960 0.005 0.000 0.251 180 G HA3 -0.301 3.662 3.960 0.005 0.000 0.251 180 G C -0.386 174.517 174.900 0.004 0.000 1.008 180 G CA 0.186 45.309 45.100 0.038 0.000 0.724 180 G HN 0.370 nan 8.290 nan 0.000 0.514 181 E N -0.671 119.494 120.200 -0.058 0.000 2.175 181 E HA 0.608 4.961 4.350 0.005 0.000 0.278 181 E C -0.260 176.232 176.600 -0.181 0.000 0.969 181 E CA -0.919 55.425 56.400 -0.094 0.000 0.796 181 E CB 1.436 31.092 29.700 -0.072 0.000 1.104 181 E HN 0.102 nan 8.360 nan 0.000 0.395 182 L N 3.321 124.413 121.223 -0.218 0.000 2.322 182 L HA 0.391 4.734 4.340 0.005 0.000 0.279 182 L C -0.331 176.433 176.870 -0.177 0.000 1.036 182 L CA -0.329 54.344 54.840 -0.278 0.000 0.807 182 L CB 0.858 42.697 42.059 -0.367 0.000 1.226 182 L HN 0.310 nan 8.230 nan 0.000 0.433 183 K N 3.067 123.371 120.400 -0.161 0.000 2.482 183 K HA 0.440 4.763 4.320 0.005 0.000 0.251 183 K C -1.393 175.149 176.600 -0.097 0.000 0.936 183 K CA -0.899 55.329 56.287 -0.099 0.000 0.791 183 K CB 2.559 35.020 32.500 -0.065 0.000 1.213 183 K HN 0.259 nan 8.250 nan 0.000 0.428 184 L N 4.556 125.741 121.223 -0.065 0.000 2.380 184 L HA 0.430 4.773 4.340 0.005 0.000 0.273 184 L C -0.097 176.787 176.870 0.023 0.000 1.138 184 L CA -0.051 54.733 54.840 -0.093 0.000 0.832 184 L CB 0.175 42.163 42.059 -0.118 0.000 1.124 184 L HN 0.620 nan 8.230 nan 0.000 0.454 185 I N 0.025 120.567 120.570 -0.046 0.000 3.108 185 I HA 0.587 4.760 4.170 0.005 0.000 0.312 185 I C -0.762 175.350 176.117 -0.007 0.000 1.095 185 I CA -1.078 60.235 61.300 0.021 0.000 1.000 185 I CB 1.849 39.811 38.000 -0.065 0.000 1.229 185 I HN 0.517 nan 8.210 nan 0.000 0.454 186 D N 1.728 122.133 120.400 0.009 0.000 3.830 186 D HA -0.206 4.437 4.640 0.005 0.000 0.247 186 D C -0.581 175.563 176.300 -0.260 0.000 1.073 186 D CA 0.646 54.602 54.000 -0.073 0.000 1.116 186 D CB -0.822 39.892 40.800 -0.144 0.000 0.909 186 D HN 0.606 nan 8.370 nan 0.000 0.418 187 F N 0.146 119.980 119.950 -0.194 0.000 2.731 187 F HA 0.283 4.812 4.527 0.004 0.000 0.304 187 F C 2.389 178.018 175.800 -0.285 0.000 1.133 187 F CA 0.331 58.139 58.000 -0.320 0.000 1.380 187 F CB 0.496 39.380 39.000 -0.193 0.000 1.079 187 F HN 0.396 nan 8.300 nan 0.000 0.550 188 G N -0.755 107.971 108.800 -0.123 0.000 2.498 188 G HA2 -0.174 3.789 3.960 0.005 0.000 0.219 188 G HA3 -0.174 3.789 3.960 0.005 0.000 0.219 188 G C 1.446 176.236 174.900 -0.183 0.000 1.119 188 G CA 0.881 45.902 45.100 -0.132 0.000 0.766 188 G HN 0.335 nan 8.290 nan 0.000 0.552 189 S N -0.213 115.332 115.700 -0.257 0.000 2.539 189 S HA 0.358 4.831 4.470 0.005 0.000 0.221 189 S C 1.310 175.764 174.600 -0.243 0.000 0.987 189 S CA -0.122 57.914 58.200 -0.273 0.000 0.929 189 S CB 0.847 63.842 63.200 -0.343 0.000 0.832 189 S HN 0.515 nan 8.310 nan 0.000 0.492 190 G N 1.248 109.918 108.800 -0.216 0.000 2.616 190 G HA2 0.670 4.633 3.960 0.005 0.000 0.268 190 G HA3 0.670 4.633 3.960 0.005 0.000 0.268 190 G C -0.428 174.443 174.900 -0.047 0.000 1.213 190 G CA -0.010 45.014 45.100 -0.127 0.000 0.926 190 G HN 0.492 nan 8.290 nan 0.000 0.523 191 A N -0.919 121.909 122.820 0.012 0.000 2.594 191 A HA 0.662 4.985 4.320 0.005 0.000 0.291 191 A C -0.397 177.243 177.584 0.093 0.000 1.105 191 A CA -0.783 51.295 52.037 0.068 0.000 0.694 191 A CB 0.835 19.937 19.000 0.170 0.000 1.291 191 A HN 0.711 nan 8.150 nan 0.000 0.410 192 L N 1.058 122.333 121.223 0.087 0.000 2.490 192 L HA 0.104 4.447 4.340 0.005 0.000 0.274 192 L C 0.113 177.060 176.870 0.129 0.000 1.201 192 L CA -0.337 54.545 54.840 0.070 0.000 0.869 192 L CB 0.213 42.291 42.059 0.032 0.000 1.123 192 L HN 0.686 nan 8.230 nan 0.000 0.484 193 L N 5.641 126.917 121.223 0.089 0.000 2.410 193 L HA 0.226 4.569 4.340 0.005 0.000 0.273 193 L C 0.065 176.973 176.870 0.062 0.000 1.152 193 L CA 0.437 55.333 54.840 0.093 0.000 0.855 193 L CB 0.147 42.197 42.059 -0.015 0.000 1.129 193 L HN 0.655 nan 8.230 nan 0.000 0.463 194 K N 2.134 122.577 120.400 0.071 0.000 2.466 194 K HA 0.489 4.812 4.320 0.005 0.000 0.260 194 K C -0.818 175.763 176.600 -0.033 0.000 1.011 194 K CA -0.862 55.394 56.287 -0.051 0.000 0.871 194 K CB 1.359 33.743 32.500 -0.192 0.000 1.404 194 K HN 0.344 nan 8.250 nan 0.000 0.450 195 D N 0.866 121.241 120.400 -0.042 0.000 2.379 195 D HA 0.015 4.657 4.640 0.005 0.000 0.208 195 D C 0.160 176.499 176.300 0.065 0.000 1.065 195 D CA 0.520 54.533 54.000 0.022 0.000 0.848 195 D CB 0.600 41.403 40.800 0.006 0.000 0.949 195 D HN 0.711 nan 8.370 nan 0.000 0.509 196 T N -1.793 112.717 114.554 -0.073 0.000 2.897 196 T HA 0.395 4.747 4.350 0.005 0.000 0.278 196 T C 0.521 174.985 174.700 -0.393 0.000 0.981 196 T CA -0.781 61.250 62.100 -0.116 0.000 0.973 196 T CB 2.009 70.781 68.868 -0.160 0.000 1.092 196 T HN -0.199 nan 8.240 nan 0.000 0.543 197 V N 0.925 120.559 119.914 -0.466 0.000 2.811 197 V HA 0.303 4.426 4.120 0.005 0.000 0.302 197 V C -1.168 174.547 176.094 -0.632 0.000 1.063 197 V CA -0.491 61.359 62.300 -0.751 0.000 1.088 197 V CB -0.117 31.428 31.823 -0.462 0.000 0.982 197 V HN 0.759 nan 8.190 nan 0.000 0.485 198 Y N 3.331 123.238 120.300 -0.655 0.000 2.342 198 Y HA 0.430 4.982 4.550 0.004 0.000 0.334 198 Y C 1.234 176.887 175.900 -0.411 0.000 1.067 198 Y CA 0.042 57.777 58.100 -0.609 0.000 1.128 198 Y CB 1.948 39.775 38.460 -1.055 0.000 1.200 198 Y HN 0.729 nan 8.280 nan 0.000 0.464 199 T N -3.209 111.373 114.554 0.047 0.000 3.043 199 T HA 0.126 4.479 4.350 0.005 0.000 0.272 199 T C -0.421 174.521 174.700 0.404 0.000 0.990 199 T CA -0.360 61.888 62.100 0.247 0.000 0.897 199 T CB -0.119 68.832 68.868 0.139 0.000 1.111 199 T HN 0.640 nan 8.240 nan 0.000 0.529 200 D N 0.379 120.953 120.400 0.289 0.000 2.457 200 D HA 0.536 5.179 4.640 0.005 0.000 0.240 200 D C -1.444 174.900 176.300 0.073 0.000 1.041 200 D CA -0.814 53.315 54.000 0.214 0.000 0.861 200 D CB 2.383 43.263 40.800 0.134 0.000 1.394 200 D HN 0.138 nan 8.370 nan 0.000 0.473 201 F N 0.982 120.693 119.950 -0.398 0.000 2.623 201 F HA 0.284 4.813 4.527 0.004 0.000 0.323 201 F C -1.539 174.019 175.800 -0.404 0.000 1.158 201 F CA -0.733 56.861 58.000 -0.676 0.000 1.030 201 F CB 2.232 40.176 39.000 -1.760 0.000 1.280 201 F HN 0.345 nan 8.300 nan 0.000 0.474 202 D N 3.252 123.108 120.400 -0.907 0.000 2.692 202 D HA 0.296 4.939 4.640 0.005 0.000 0.290 202 D C 0.633 176.425 176.300 -0.847 0.000 1.455 202 D CA 0.356 53.950 54.000 -0.677 0.000 0.796 202 D CB 0.325 40.933 40.800 -0.320 0.000 1.131 202 D HN 0.711 nan 8.370 nan 0.000 0.467 203 G N -0.795 107.049 108.800 -1.594 0.000 2.489 203 G HA2 0.284 4.247 3.960 0.005 0.000 0.271 203 G HA3 0.284 4.247 3.960 0.005 0.000 0.271 203 G C 0.042 174.597 174.900 -0.575 0.000 1.427 203 G CA -0.348 44.163 45.100 -0.983 0.000 1.057 203 G HN 0.178 nan 8.290 nan 0.000 0.532 204 T N 0.031 114.499 114.554 -0.145 0.000 2.814 204 T HA 0.181 4.534 4.350 0.005 0.000 0.297 204 T C 1.544 176.433 174.700 0.315 0.000 0.956 204 T CA -0.242 61.907 62.100 0.082 0.000 1.123 204 T CB 1.619 70.544 68.868 0.095 0.000 0.902 204 T HN 0.532 nan 8.240 nan 0.000 0.528 205 R N 2.623 123.297 120.500 0.289 0.000 2.091 205 R HA -0.122 4.221 4.340 0.005 0.000 0.238 205 R C 2.147 178.636 176.300 0.314 0.000 1.136 205 R CA 1.843 58.151 56.100 0.348 0.000 0.959 205 R CB -0.456 30.009 30.300 0.274 0.000 0.856 205 R HN 0.652 nan 8.270 nan 0.000 0.437 206 V N -2.452 117.639 119.914 0.295 0.000 3.141 206 V HA -0.065 4.058 4.120 0.005 0.000 0.265 206 V C 1.000 177.233 176.094 0.232 0.000 1.126 206 V CA 1.096 63.536 62.300 0.233 0.000 1.141 206 V CB -0.645 31.264 31.823 0.143 0.000 0.743 206 V HN 0.230 nan 8.190 nan 0.000 0.492 207 Y N 1.698 122.147 120.300 0.249 0.000 2.458 207 Y HA 0.388 4.940 4.550 0.005 0.000 0.256 207 Y C 1.611 177.711 175.900 0.333 0.000 1.159 207 Y CA 0.122 58.394 58.100 0.287 0.000 1.261 207 Y CB 0.184 38.764 38.460 0.201 0.000 1.119 207 Y HN 0.417 nan 8.280 nan 0.000 0.524 208 S N 1.876 117.764 115.700 0.314 0.000 2.554 208 S HA 0.456 4.929 4.470 0.005 0.000 0.278 208 S C -2.703 171.694 174.600 -0.338 0.000 1.242 208 S CA -1.561 56.564 58.200 -0.125 0.000 1.051 208 S CB 1.702 64.755 63.200 -0.243 0.000 0.986 208 S HN -0.052 nan 8.310 nan 0.000 0.502 209 P HA 0.327 nan 4.420 nan 0.000 0.278 209 P C -2.159 174.658 177.300 -0.805 0.000 1.258 209 P CA -1.880 60.444 63.100 -1.294 0.000 0.811 209 P CB 0.447 31.657 31.700 -0.818 0.000 1.063 210 P HA -0.166 nan 4.420 nan 0.000 0.220 210 P C 1.319 178.425 177.300 -0.323 0.000 1.148 210 P CA 1.599 64.373 63.100 -0.543 0.000 0.803 210 P CB -0.117 31.277 31.700 -0.510 0.000 0.782 211 E N -0.641 119.444 120.200 -0.192 0.000 2.208 211 E HA -0.179 4.174 4.350 0.005 0.000 0.193 211 E C 2.110 178.780 176.600 0.116 0.000 0.988 211 E CA 0.735 57.178 56.400 0.071 0.000 0.828 211 E CB -1.417 28.415 29.700 0.220 0.000 0.763 211 E HN 0.445 nan 8.360 nan 0.000 0.478 212 W N 1.941 123.161 121.300 -0.134 0.000 2.407 212 W HA -0.123 4.539 4.660 0.003 0.000 0.305 212 W C 1.697 178.215 176.519 -0.002 0.000 1.196 212 W CA 0.608 57.916 57.345 -0.062 0.000 1.311 212 W CB 0.011 29.238 29.460 -0.389 0.000 1.135 212 W HN -0.093 nan 8.180 nan 0.000 0.514 213 I N 1.708 122.124 120.570 -0.256 0.000 2.118 213 I HA -0.309 3.864 4.170 0.005 0.000 0.241 213 I C 2.501 178.351 176.117 -0.446 0.000 1.070 213 I CA 1.751 62.850 61.300 -0.334 0.000 1.327 213 I CB -1.635 36.231 38.000 -0.223 0.000 1.034 213 I HN 0.091 nan 8.210 nan 0.000 0.405 214 R N -0.713 119.475 120.500 -0.520 0.000 2.073 214 R HA -0.091 4.252 4.340 0.005 0.000 0.229 214 R C 1.722 177.536 176.300 -0.810 0.000 1.120 214 R CA 1.327 56.954 56.100 -0.787 0.000 0.967 214 R CB -0.136 29.427 30.300 -1.228 0.000 0.862 214 R HN 0.419 nan 8.270 nan 0.000 0.436 215 Y N -2.521 117.655 120.300 -0.207 0.000 2.471 215 Y HA 0.221 4.774 4.550 0.004 0.000 0.249 215 Y C -0.166 175.659 175.900 -0.125 0.000 1.116 215 Y CA -0.574 57.434 58.100 -0.152 0.000 1.240 215 Y CB 0.614 39.045 38.460 -0.048 0.000 1.251 215 Y HN 0.015 nan 8.280 nan 0.000 0.527 216 H N 1.052 119.932 119.070 -0.317 0.000 2.791 216 H HA -0.148 4.410 4.556 0.004 0.000 0.302 216 H C -0.549 174.894 175.328 0.192 0.000 1.198 216 H CA 0.113 55.842 56.048 -0.533 0.000 1.145 216 H CB -1.339 28.124 29.762 -0.498 0.000 1.385 216 H HN 0.421 nan 8.280 nan 0.000 0.409 217 R N 0.310 121.095 120.500 0.475 0.000 2.548 217 R HA 0.487 4.830 4.340 0.005 0.000 0.280 217 R C -0.969 175.597 176.300 0.444 0.000 1.061 217 R CA -0.898 55.420 56.100 0.363 0.000 0.915 217 R CB 2.286 32.705 30.300 0.199 0.000 1.210 217 R HN 0.175 nan 8.270 nan 0.000 0.442 218 Y N -1.424 118.994 120.300 0.197 0.000 2.625 218 Y HA 0.569 5.122 4.550 0.004 0.000 0.338 218 Y C -1.152 174.787 175.900 0.065 0.000 1.123 218 Y CA -1.357 56.830 58.100 0.145 0.000 1.046 218 Y CB 1.058 39.559 38.460 0.068 0.000 1.299 218 Y HN 0.473 nan 8.280 nan 0.000 0.464 219 H N -0.050 119.149 119.070 0.215 0.000 2.573 219 H HA 0.520 5.080 4.556 0.006 0.000 0.351 219 H C 0.874 176.367 175.328 0.275 0.000 1.163 219 H CA 0.050 56.212 56.048 0.190 0.000 1.205 219 H CB 2.205 32.027 29.762 0.100 0.000 1.605 219 H HN 1.019 nan 8.280 nan 0.000 0.525 220 G N 1.093 110.120 108.800 0.378 0.000 2.433 220 G HA2 -0.201 3.762 3.960 0.005 0.000 0.216 220 G HA3 -0.201 3.762 3.960 0.005 0.000 0.216 220 G C 1.405 176.396 174.900 0.151 0.000 1.186 220 G CA 0.355 45.580 45.100 0.207 0.000 0.779 220 G HN 0.506 nan 8.290 nan 0.000 0.543 221 R N 0.733 121.287 120.500 0.091 0.000 2.066 221 R HA -0.046 4.297 4.340 0.005 0.000 0.232 221 R C 3.121 179.447 176.300 0.044 0.000 1.131 221 R CA 1.613 57.724 56.100 0.019 0.000 0.955 221 R CB -0.468 29.742 30.300 -0.150 0.000 0.851 221 R HN 0.520 nan 8.270 nan 0.000 0.432 222 S N 0.942 116.689 115.700 0.077 0.000 2.402 222 S HA -0.069 4.404 4.470 0.005 0.000 0.229 222 S C 2.259 176.972 174.600 0.189 0.000 1.021 222 S CA 0.913 59.177 58.200 0.107 0.000 0.974 222 S CB -0.160 63.103 63.200 0.104 0.000 0.800 222 S HN 0.356 nan 8.310 nan 0.000 0.484 223 A N 2.189 125.133 122.820 0.207 0.000 1.933 223 A HA 0.307 4.630 4.320 0.005 0.000 0.218 223 A C 2.541 180.247 177.584 0.203 0.000 1.175 223 A CA 1.672 53.802 52.037 0.155 0.000 0.628 223 A CB -1.459 17.576 19.000 0.058 0.000 0.814 223 A HN 0.843 nan 8.150 nan 0.000 0.444 224 A N -0.585 122.376 122.820 0.235 0.000 1.902 224 A HA -0.018 4.305 4.320 0.005 0.000 0.217 224 A C 2.218 179.995 177.584 0.321 0.000 1.181 224 A CA 1.827 54.046 52.037 0.304 0.000 0.623 224 A CB -0.871 18.413 19.000 0.472 0.000 0.818 224 A HN 0.385 nan 8.150 nan 0.000 0.443 225 V N -1.123 118.970 119.914 0.298 0.000 2.427 225 V HA -0.233 3.889 4.120 0.005 0.000 0.248 225 V C 2.228 178.465 176.094 0.240 0.000 1.051 225 V CA 1.613 64.067 62.300 0.257 0.000 1.048 225 V CB -0.877 31.025 31.823 0.132 0.000 0.666 225 V HN 0.858 nan 8.190 nan 0.000 0.456 226 W N 1.766 123.127 121.300 0.102 0.000 2.317 226 W HA -0.286 4.377 4.660 0.006 0.000 0.318 226 W C 2.782 179.375 176.519 0.125 0.000 1.227 226 W CA 2.793 60.194 57.345 0.093 0.000 1.269 226 W CB -0.679 28.817 29.460 0.060 0.000 1.155 226 W HN 0.501 nan 8.180 nan 0.000 0.484 227 S N 0.627 116.561 115.700 0.389 0.000 2.419 227 S HA -0.225 4.248 4.470 0.005 0.000 0.233 227 S C 2.046 176.808 174.600 0.270 0.000 1.016 227 S CA 1.538 59.959 58.200 0.369 0.000 0.974 227 S CB -0.991 62.425 63.200 0.360 0.000 0.786 227 S HN 0.361 nan 8.310 nan 0.000 0.492 228 L N 1.177 122.539 121.223 0.232 0.000 2.179 228 L HA 0.151 4.494 4.340 0.005 0.000 0.208 228 L C 2.975 179.983 176.870 0.229 0.000 1.096 228 L CA 0.871 55.898 54.840 0.312 0.000 0.779 228 L CB -1.020 41.230 42.059 0.318 0.000 0.922 228 L HN 0.507 nan 8.230 nan 0.000 0.443 229 G N 0.591 109.403 108.800 0.020 0.000 2.421 229 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 229 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 229 G C 1.517 176.258 174.900 -0.264 0.000 1.171 229 G CA 0.518 45.509 45.100 -0.181 0.000 0.775 229 G HN 0.143 nan 8.290 nan 0.000 0.543 230 I N 0.575 120.949 120.570 -0.328 0.000 2.163 230 I HA -0.125 4.048 4.170 0.005 0.000 0.243 230 I C 2.672 178.712 176.117 -0.129 0.000 1.085 230 I CA 0.913 61.993 61.300 -0.366 0.000 1.347 230 I CB -1.206 36.491 38.000 -0.505 0.000 1.044 230 I HN 0.167 nan 8.210 nan 0.000 0.408 231 L N 0.746 122.039 121.223 0.117 0.000 2.017 231 L HA -0.195 4.147 4.340 0.005 0.000 0.208 231 L C 2.380 179.288 176.870 0.063 0.000 1.073 231 L CA 1.616 56.600 54.840 0.240 0.000 0.745 231 L CB -0.855 41.408 42.059 0.340 0.000 0.894 231 L HN 0.129 nan 8.230 nan 0.000 0.432 232 L N -1.217 119.925 121.223 -0.135 0.000 2.012 232 L HA -0.262 4.081 4.340 0.005 0.000 0.210 232 L C 2.413 179.132 176.870 -0.252 0.000 1.073 232 L CA 2.080 56.655 54.840 -0.441 0.000 0.748 232 L CB -1.275 40.187 42.059 -0.994 0.000 0.891 232 L HN 0.493 nan 8.230 nan 0.000 0.431 233 Y N 0.533 120.641 120.300 -0.321 0.000 2.114 233 Y HA -0.330 4.223 4.550 0.005 0.000 0.282 233 Y C 2.460 178.229 175.900 -0.219 0.000 1.165 233 Y CA 2.257 60.177 58.100 -0.301 0.000 1.148 233 Y CB -0.618 37.570 38.460 -0.453 0.000 0.972 233 Y HN 0.515 nan 8.280 nan 0.000 0.504 234 D N -0.564 119.880 120.400 0.073 0.000 2.123 234 D HA -0.244 4.399 4.640 0.005 0.000 0.196 234 D C 2.134 178.434 176.300 0.000 0.000 0.992 234 D CA 2.034 56.074 54.000 0.066 0.000 0.833 234 D CB -0.222 40.650 40.800 0.120 0.000 0.954 234 D HN 0.457 nan 8.370 nan 0.000 0.455 235 M N -0.359 119.246 119.600 0.008 0.000 2.086 235 M HA -0.129 4.354 4.480 0.005 0.000 0.261 235 M C 2.236 178.511 176.300 -0.041 0.000 1.067 235 M CA 1.462 56.785 55.300 0.038 0.000 1.116 235 M CB -0.119 32.537 32.600 0.094 0.000 1.348 235 M HN 0.151 nan 8.290 nan 0.000 0.407 236 V N -4.613 115.218 119.914 -0.139 0.000 3.235 236 V HA -0.027 4.096 4.120 0.005 0.000 0.259 236 V C 1.553 177.518 176.094 -0.214 0.000 1.133 236 V CA 0.693 62.895 62.300 -0.162 0.000 1.128 236 V CB -0.620 31.086 31.823 -0.195 0.000 0.757 236 V HN 0.521 nan 8.190 nan 0.000 0.469 237 C N 0.734 119.841 119.300 -0.323 0.000 3.019 237 C HA 0.666 5.129 4.460 0.005 0.000 0.295 237 C C 2.121 177.009 174.990 -0.170 0.000 1.256 237 C CA 0.441 59.256 59.018 -0.339 0.000 1.706 237 C CB -0.280 26.997 27.740 -0.772 0.000 2.153 237 C HN 0.939 nan 8.230 nan 0.000 0.618 238 G N 1.188 109.918 108.800 -0.118 0.000 2.159 238 G HA2 -0.157 3.806 3.960 0.005 0.000 0.256 238 G HA3 -0.157 3.806 3.960 0.005 0.000 0.256 238 G C -0.434 174.439 174.900 -0.044 0.000 0.977 238 G CA 0.724 45.780 45.100 -0.072 0.000 0.652 238 G HN 0.512 nan 8.290 nan 0.000 0.531 239 D N -0.963 119.436 120.400 -0.003 0.000 2.694 239 D HA 0.439 5.082 4.640 0.005 0.000 0.260 239 D C 0.385 176.747 176.300 0.103 0.000 1.250 239 D CA -0.149 53.876 54.000 0.041 0.000 0.763 239 D CB 0.986 41.803 40.800 0.029 0.000 1.311 239 D HN 0.679 nan 8.370 nan 0.000 0.420 240 I N -0.819 119.750 120.570 -0.002 0.000 2.662 240 I HA 0.456 4.629 4.170 0.005 0.000 0.291 240 I C -1.535 174.307 176.117 -0.459 0.000 1.046 240 I CA -1.378 59.804 61.300 -0.196 0.000 1.361 240 I CB 1.081 38.930 38.000 -0.253 0.000 1.429 240 I HN 0.156 nan 8.210 nan 0.000 0.558 241 P HA 0.079 nan 4.420 nan 0.000 0.227 241 P C -0.207 176.470 177.300 -1.039 0.000 1.161 241 P CA 0.999 63.123 63.100 -1.627 0.000 0.788 241 P CB 0.039 30.175 31.700 -2.606 0.000 0.822 242 F N -1.343 118.409 119.950 -0.330 0.000 2.529 242 F HA 0.550 5.080 4.527 0.005 0.000 0.320 242 F C 1.577 177.275 175.800 -0.170 0.000 1.118 242 F CA -0.805 57.082 58.000 -0.188 0.000 0.915 242 F CB 1.565 40.512 39.000 -0.088 0.000 1.161 242 F HN -0.278 nan 8.300 nan 0.000 0.445 243 E N 1.424 121.593 120.200 -0.052 0.000 2.162 243 E HA 0.090 4.443 4.350 0.005 0.000 0.193 243 E C 0.152 176.654 176.600 -0.164 0.000 0.953 243 E CA 0.769 57.039 56.400 -0.216 0.000 0.849 243 E CB -0.082 29.328 29.700 -0.483 0.000 0.810 243 E HN 0.577 nan 8.360 nan 0.000 0.470 244 H N 0.113 119.241 119.070 0.098 0.000 2.567 244 H HA 0.343 4.901 4.556 0.005 0.000 0.345 244 H C 0.068 175.413 175.328 0.028 0.000 1.169 244 H CA -0.620 55.462 56.048 0.057 0.000 1.227 244 H CB 1.726 31.509 29.762 0.036 0.000 1.607 244 H HN 0.124 nan 8.280 nan 0.000 0.534 245 D N 1.353 121.837 120.400 0.141 0.000 2.149 245 D HA -0.173 4.470 4.640 0.005 0.000 0.194 245 D C 1.491 177.773 176.300 -0.030 0.000 1.001 245 D CA 1.613 55.628 54.000 0.025 0.000 0.849 245 D CB 0.066 40.863 40.800 -0.006 0.000 0.939 245 D HN 0.610 nan 8.370 nan 0.000 0.449 246 E N 0.659 120.864 120.200 0.009 0.000 2.150 246 E HA -0.117 4.236 4.350 0.005 0.000 0.193 246 E C 1.971 178.546 176.600 -0.043 0.000 0.985 246 E CA 0.848 57.233 56.400 -0.025 0.000 0.814 246 E CB -0.215 29.481 29.700 -0.006 0.000 0.752 246 E HN 0.458 nan 8.360 nan 0.000 0.466 247 E N 0.598 120.799 120.200 0.002 0.000 2.072 247 E HA -0.089 4.264 4.350 0.005 0.000 0.190 247 E C 2.119 178.411 176.600 -0.512 0.000 0.982 247 E CA 0.738 57.093 56.400 -0.076 0.000 0.803 247 E CB -0.185 29.597 29.700 0.138 0.000 0.755 247 E HN 0.231 nan 8.360 nan 0.000 0.453 248 I N 1.699 121.989 120.570 -0.467 0.000 2.113 248 I HA -0.312 3.861 4.170 0.005 0.000 0.242 248 I C 2.729 178.565 176.117 -0.470 0.000 1.064 248 I CA 1.499 62.444 61.300 -0.590 0.000 1.320 248 I CB -0.558 37.330 38.000 -0.187 0.000 1.028 248 I HN 0.217 nan 8.210 nan 0.000 0.406 249 I N -0.919 119.467 120.570 -0.308 0.000 2.761 249 I HA -0.070 4.103 4.170 0.005 0.000 0.261 249 I C 2.864 178.874 176.117 -0.178 0.000 1.198 249 I CA 1.134 62.289 61.300 -0.243 0.000 1.482 249 I CB -0.608 37.263 38.000 -0.215 0.000 1.100 249 I HN 0.027 nan 8.210 nan 0.000 0.445 250 R N 1.842 122.236 120.500 -0.176 0.000 2.119 250 R HA 0.224 4.567 4.340 0.005 0.000 0.222 250 R C 2.169 178.414 176.300 -0.092 0.000 1.088 250 R CA 1.133 57.175 56.100 -0.097 0.000 0.984 250 R CB -2.004 nan 30.300 nan 0.000 0.884 250 R HN 0.787 nan 8.270 nan 0.000 0.447 251 G N 0.288 108.960 108.800 -0.212 0.000 2.212 251 G HA2 -0.323 3.640 3.960 0.005 0.000 0.267 251 G HA3 -0.323 3.640 3.960 0.005 0.000 0.267 251 G C 0.139 175.072 174.900 0.056 0.000 1.002 251 G CA 0.552 45.589 45.100 -0.105 0.000 0.729 251 G HN 0.701 nan 8.290 nan 0.000 0.517 252 Q N -0.314 119.502 119.800 0.027 0.000 2.286 252 Q HA 0.406 4.749 4.340 0.005 0.000 0.267 252 Q C 0.051 176.004 176.000 -0.078 0.000 1.028 252 Q CA -0.116 55.635 55.803 -0.086 0.000 0.901 252 Q CB 1.712 30.379 28.738 -0.118 0.000 1.183 252 Q HN 0.195 nan 8.270 nan 0.000 0.392 253 V N 5.034 124.797 119.914 -0.252 0.000 2.350 253 V HA 0.314 4.437 4.120 0.005 0.000 0.276 253 V C -0.569 175.263 176.094 -0.437 0.000 1.028 253 V CA -0.406 61.705 62.300 -0.315 0.000 0.860 253 V CB 0.083 31.751 31.823 -0.258 0.000 0.990 253 V HN 0.524 nan 8.190 nan 0.000 0.453 254 F N 4.283 124.158 119.950 -0.125 0.000 2.443 254 F HA 0.617 5.146 4.527 0.005 0.000 0.335 254 F C -0.024 175.725 175.800 -0.085 0.000 1.104 254 F CA -0.829 57.169 58.000 -0.002 0.000 1.013 254 F CB 1.353 40.364 39.000 0.018 0.000 1.136 254 F HN 0.296 nan 8.300 nan 0.000 0.470 255 F N 2.644 122.750 119.950 0.261 0.000 2.404 255 F HA 0.372 4.902 4.527 0.005 0.000 0.345 255 F C 1.314 177.161 175.800 0.078 0.000 1.110 255 F CA -0.520 57.553 58.000 0.121 0.000 1.130 255 F CB 1.287 40.279 39.000 -0.013 0.000 1.129 255 F HN 0.447 nan 8.300 nan 0.000 0.500 256 R N 0.269 120.841 120.500 0.120 0.000 2.290 256 R HA 0.239 4.582 4.340 0.005 0.000 0.197 256 R C -0.102 176.215 176.300 0.028 0.000 0.913 256 R CA 0.098 56.236 56.100 0.063 0.000 1.040 256 R CB 0.180 30.498 30.300 0.030 0.000 0.992 256 R HN 0.448 nan 8.270 nan 0.000 0.500 257 Q N 1.262 121.076 119.800 0.023 0.000 2.458 257 Q HA 0.282 4.625 4.340 0.005 0.000 0.282 257 Q C -1.098 174.901 176.000 -0.002 0.000 1.106 257 Q CA -1.316 54.481 55.803 -0.010 0.000 0.814 257 Q CB 2.202 30.904 28.738 -0.061 0.000 1.425 257 Q HN -0.082 nan 8.270 nan 0.000 0.437 258 R N 0.587 121.070 120.500 -0.028 0.000 2.458 258 R HA 0.279 4.622 4.340 0.005 0.000 0.303 258 R C -1.300 174.946 176.300 -0.091 0.000 1.013 258 R CA 0.381 56.450 56.100 -0.052 0.000 1.026 258 R CB -0.296 29.981 30.300 -0.039 0.000 0.948 258 R HN 0.305 nan 8.270 nan 0.000 0.417 259 V N 4.819 124.633 119.914 -0.168 0.000 2.760 259 V HA 0.348 4.471 4.120 0.005 0.000 0.309 259 V C -0.325 175.614 176.094 -0.259 0.000 1.077 259 V CA -0.620 61.532 62.300 -0.247 0.000 0.910 259 V CB 2.087 33.670 31.823 -0.399 0.000 1.008 259 V HN 1.019 nan 8.190 nan 0.000 0.424 260 S N 2.444 118.042 115.700 -0.170 0.000 2.576 260 S HA 0.060 4.533 4.470 0.005 0.000 0.272 260 S C 1.492 175.992 174.600 -0.167 0.000 1.352 260 S CA 0.235 58.374 58.200 -0.101 0.000 1.021 260 S CB 1.032 64.254 63.200 0.037 0.000 0.887 260 S HN 1.253 nan 8.310 nan 0.000 0.542 261 S N 0.840 116.480 115.700 -0.099 0.000 2.419 261 S HA -0.129 4.344 4.470 0.005 0.000 0.233 261 S C 1.420 176.005 174.600 -0.025 0.000 1.016 261 S CA 0.809 58.954 58.200 -0.092 0.000 0.974 261 S CB -0.584 62.588 63.200 -0.047 0.000 0.786 261 S HN 0.767 nan 8.310 nan 0.000 0.492 262 E N 0.650 120.877 120.200 0.045 0.000 2.047 262 E HA -0.094 4.259 4.350 0.005 0.000 0.191 262 E C 2.425 179.079 176.600 0.090 0.000 0.987 262 E CA 1.028 57.549 56.400 0.201 0.000 0.799 262 E CB -0.794 29.108 29.700 0.337 0.000 0.752 262 E HN 0.648 nan 8.360 nan 0.000 0.449 263 C N 1.512 120.623 119.300 -0.314 0.000 2.432 263 C HA -0.142 4.321 4.460 0.005 0.000 0.277 263 C C 2.700 177.390 174.990 -0.500 0.000 1.249 263 C CA 1.080 59.568 59.018 -0.883 0.000 1.725 263 C CB -0.836 26.141 27.740 -1.272 0.000 2.028 263 C HN 0.426 nan 8.230 nan 0.000 0.477 264 Q N -0.761 118.779 119.800 -0.433 0.000 2.096 264 Q HA -0.289 4.054 4.340 0.005 0.000 0.208 264 Q C 2.254 178.211 176.000 -0.071 0.000 0.993 264 Q CA 2.208 57.786 55.803 -0.374 0.000 0.862 264 Q CB -0.689 27.678 28.738 -0.619 0.000 0.915 264 Q HN 0.823 nan 8.270 nan 0.000 0.416 265 H N 0.739 119.765 119.070 -0.074 0.000 2.321 265 H HA -0.131 4.428 4.556 0.005 0.000 0.300 265 H C 2.119 177.519 175.328 0.120 0.000 1.087 265 H CA 1.450 57.534 56.048 0.060 0.000 1.319 265 H CB 0.020 29.868 29.762 0.144 0.000 1.379 265 H HN 0.217 nan 8.280 nan 0.000 0.501 266 L N 1.137 122.394 121.223 0.056 0.000 2.046 266 L HA -0.104 4.239 4.340 0.005 0.000 0.208 266 L C 2.506 179.348 176.870 -0.047 0.000 1.077 266 L CA 1.286 56.057 54.840 -0.115 0.000 0.747 266 L CB -0.892 40.846 42.059 -0.536 0.000 0.896 266 L HN 0.281 nan 8.230 nan 0.000 0.432 267 I N -0.729 119.774 120.570 -0.113 0.000 2.179 267 I HA -0.297 3.875 4.170 0.005 0.000 0.242 267 I C 2.619 178.719 176.117 -0.028 0.000 1.088 267 I CA 1.249 62.498 61.300 -0.085 0.000 1.357 267 I CB -0.320 37.687 38.000 0.011 0.000 1.051 267 I HN 0.228 nan 8.210 nan 0.000 0.409 268 R N -0.502 120.015 120.500 0.028 0.000 2.120 268 R HA -0.231 4.112 4.340 0.005 0.000 0.234 268 R C 2.116 178.465 176.300 0.082 0.000 1.123 268 R CA 1.560 57.676 56.100 0.027 0.000 0.975 268 R CB -0.428 29.882 30.300 0.016 0.000 0.866 268 R HN 0.451 nan 8.270 nan 0.000 0.446 269 W N 0.987 122.190 121.300 -0.161 0.000 2.379 269 W HA -0.157 4.506 4.660 0.005 0.000 0.307 269 W C 1.986 178.500 176.519 -0.009 0.000 1.200 269 W CA 0.119 57.406 57.345 -0.098 0.000 1.297 269 W CB -0.905 28.488 29.460 -0.111 0.000 1.140 269 W HN 0.004 nan 8.180 nan 0.000 0.507 270 C N 0.206 119.550 119.300 0.073 0.000 2.411 270 C HA -0.143 4.320 4.460 0.005 0.000 0.279 270 C C 2.401 177.378 174.990 -0.021 0.000 1.288 270 C CA 0.776 59.777 59.018 -0.028 0.000 1.764 270 C CB -1.496 26.221 27.740 -0.039 0.000 1.974 270 C HN 0.125 nan 8.230 nan 0.000 0.498 271 L N 0.864 122.030 121.223 -0.094 0.000 2.728 271 L HA 0.253 4.595 4.340 0.005 0.000 0.235 271 L C 1.139 178.119 176.870 0.185 0.000 1.197 271 L CA -0.478 54.210 54.840 -0.254 0.000 0.992 271 L CB -0.696 41.071 42.059 -0.485 0.000 1.263 271 L HN 0.167 nan 8.230 nan 0.000 0.484 272 A N 0.169 123.145 122.820 0.260 0.000 2.546 272 A HA 0.108 4.430 4.320 0.005 0.000 0.243 272 A C 1.350 179.142 177.584 0.346 0.000 1.063 272 A CA -0.055 52.151 52.037 0.282 0.000 0.757 272 A CB 0.362 19.530 19.000 0.279 0.000 0.991 272 A HN 0.391 nan 8.150 nan 0.000 0.503 273 L N 1.829 123.202 121.223 0.250 0.000 2.017 273 L HA -0.117 4.226 4.340 0.005 0.000 0.208 273 L C 1.430 178.373 176.870 0.122 0.000 1.073 273 L CA 1.217 56.160 54.840 0.172 0.000 0.745 273 L CB -0.278 41.834 42.059 0.088 0.000 0.894 273 L HN 0.686 nan 8.230 nan 0.000 0.432 274 R N 0.254 120.831 120.500 0.129 0.000 2.296 274 R HA 0.066 4.409 4.340 0.005 0.000 0.323 274 R C -1.544 174.833 176.300 0.128 0.000 1.067 274 R CA -1.461 54.706 56.100 0.111 0.000 0.946 274 R CB 0.557 30.914 30.300 0.095 0.000 0.991 274 R HN -0.044 nan 8.270 nan 0.000 0.448 275 P HA -0.238 nan 4.420 nan 0.000 0.216 275 P C 1.111 178.466 177.300 0.092 0.000 1.150 275 P CA 1.463 64.634 63.100 0.118 0.000 0.843 275 P CB 0.228 31.995 31.700 0.113 0.000 0.787 276 S N -2.037 113.705 115.700 0.069 0.000 2.515 276 S HA -0.078 4.395 4.470 0.005 0.000 0.231 276 S C 1.373 176.035 174.600 0.102 0.000 0.987 276 S CA 0.883 59.116 58.200 0.055 0.000 0.936 276 S CB -0.876 62.342 63.200 0.029 0.000 0.766 276 S HN 0.056 nan 8.310 nan 0.000 0.528 277 D N 1.438 121.923 120.400 0.140 0.000 2.349 277 D HA 0.153 4.796 4.640 0.005 0.000 0.215 277 D C 0.615 177.094 176.300 0.297 0.000 1.016 277 D CA 0.183 54.313 54.000 0.217 0.000 0.870 277 D CB 0.077 40.998 40.800 0.203 0.000 0.917 277 D HN 0.501 nan 8.370 nan 0.000 0.524 278 R N 1.505 122.098 120.500 0.156 0.000 2.582 278 R HA 0.264 4.607 4.340 0.005 0.000 0.271 278 R C -2.172 173.984 176.300 -0.241 0.000 1.078 278 R CA -1.302 54.791 56.100 -0.012 0.000 1.127 278 R CB 0.187 30.510 30.300 0.038 0.000 1.038 278 R HN 0.003 nan 8.270 nan 0.000 0.500 279 P HA -0.007 nan 4.420 nan 0.000 0.274 279 P C -0.267 176.806 177.300 -0.379 0.000 1.231 279 P CA -0.275 62.302 63.100 -0.872 0.000 0.790 279 P CB 0.656 31.434 31.700 -1.537 0.000 0.951 280 T N -1.270 113.139 114.554 -0.242 0.000 2.766 280 T HA 0.178 4.531 4.350 0.005 0.000 0.295 280 T C 1.311 175.961 174.700 -0.084 0.000 1.024 280 T CA -0.219 61.767 62.100 -0.190 0.000 1.018 280 T CB -0.200 68.611 68.868 -0.096 0.000 1.002 280 T HN 0.263 nan 8.240 nan 0.000 0.532 281 F N -0.087 119.820 119.950 -0.071 0.000 2.120 281 F HA -0.112 4.417 4.527 0.005 0.000 0.300 281 F C 2.860 178.611 175.800 -0.081 0.000 1.095 281 F CA 1.449 59.389 58.000 -0.102 0.000 1.249 281 F CB -0.267 38.666 39.000 -0.113 0.000 0.995 281 F HN 0.782 nan 8.300 nan 0.000 0.480 282 E N 0.893 121.178 120.200 0.143 0.000 2.038 282 E HA -0.258 4.095 4.350 0.005 0.000 0.195 282 E C 1.928 178.605 176.600 0.127 0.000 1.000 282 E CA 1.721 58.187 56.400 0.110 0.000 0.803 282 E CB -0.109 29.648 29.700 0.096 0.000 0.750 282 E HN 0.483 nan 8.360 nan 0.000 0.448 283 E N 0.146 120.404 120.200 0.097 0.000 2.110 283 E HA -0.182 4.171 4.350 0.005 0.000 0.193 283 E C 2.204 178.914 176.600 0.184 0.000 0.988 283 E CA 1.129 57.615 56.400 0.144 0.000 0.804 283 E CB -0.084 29.641 29.700 0.041 0.000 0.745 283 E HN 0.400 nan 8.360 nan 0.000 0.458 284 I N 1.070 121.691 120.570 0.085 0.000 2.179 284 I HA -0.308 3.865 4.170 0.005 0.000 0.242 284 I C 2.379 178.680 176.117 0.307 0.000 1.088 284 I CA 1.334 62.746 61.300 0.187 0.000 1.357 284 I CB -0.214 37.868 38.000 0.136 0.000 1.051 284 I HN 0.105 nan 8.210 nan 0.000 0.409 285 Q N 0.206 120.126 119.800 0.201 0.000 2.311 285 Q HA -0.066 4.277 4.340 0.005 0.000 0.203 285 Q C 1.355 177.592 176.000 0.396 0.000 0.954 285 Q CA 0.676 56.634 55.803 0.258 0.000 0.885 285 Q CB -0.022 28.678 28.738 -0.064 0.000 0.963 285 Q HN 0.498 nan 8.270 nan 0.000 0.471 286 N N -0.015 118.875 118.700 0.316 0.000 2.398 286 N HA -0.064 4.679 4.740 0.005 0.000 0.188 286 N C 0.122 175.825 175.510 0.323 0.000 1.122 286 N CA 0.269 53.493 53.050 0.290 0.000 0.866 286 N CB 0.032 38.653 38.487 0.224 0.000 0.970 286 N HN 0.280 nan 8.380 nan 0.000 0.462 287 H N 1.999 121.271 119.070 0.336 0.000 2.897 287 H HA 0.022 4.581 4.556 0.005 0.000 0.347 287 H C -1.423 174.081 175.328 0.292 0.000 1.068 287 H CA -0.827 55.445 56.048 0.374 0.000 1.426 287 H CB 1.515 31.569 29.762 0.487 0.000 1.410 287 H HN -0.074 nan 8.280 nan 0.000 0.597 288 P HA -0.172 nan 4.420 nan 0.000 0.217 288 P C 1.305 178.789 177.300 0.307 0.000 1.148 288 P CA 1.299 64.449 63.100 0.084 0.000 0.828 288 P CB -0.186 31.473 31.700 -0.069 0.000 0.783 289 W N -0.632 120.959 121.300 0.484 0.000 2.465 289 W HA -0.036 4.627 4.660 0.005 0.000 0.268 289 W C 1.618 178.284 176.519 0.246 0.000 1.242 289 W CA 1.235 58.771 57.345 0.319 0.000 1.248 289 W CB -0.478 29.152 29.460 0.284 0.000 1.118 289 W HN -0.162 nan 8.180 nan 0.000 0.587 290 M N 0.838 120.632 119.600 0.322 0.000 2.561 290 M HA 0.040 4.523 4.480 0.005 0.000 0.238 290 M C 0.296 176.581 176.300 -0.026 0.000 1.131 290 M CA 0.635 56.042 55.300 0.177 0.000 1.046 290 M CB -0.665 32.247 32.600 0.520 0.000 1.532 290 M HN -0.197 nan 8.290 nan 0.000 0.497 291 Q N 1.008 120.775 119.800 -0.055 0.000 2.368 291 Q HA 0.099 4.442 4.340 0.005 0.000 0.237 291 Q C 0.182 176.048 176.000 -0.223 0.000 0.987 291 Q CA 0.330 56.061 55.803 -0.120 0.000 0.896 291 Q CB 0.394 29.105 28.738 -0.044 0.000 1.241 291 Q HN 0.274 nan 8.270 nan 0.000 0.485 292 D N -0.932 119.329 120.400 -0.232 0.000 2.800 292 D HA -0.158 4.485 4.640 0.005 0.000 0.232 292 D C -0.290 175.840 176.300 -0.284 0.000 1.137 292 D CA 0.378 54.244 54.000 -0.224 0.000 0.718 292 D CB -1.557 39.146 40.800 -0.162 0.000 1.084 292 D HN 0.291 nan 8.370 nan 0.000 0.432 293 V N 0.443 120.110 119.914 -0.413 0.000 2.740 293 V HA 0.123 4.246 4.120 0.005 0.000 0.303 293 V C 0.840 176.738 176.094 -0.326 0.000 1.054 293 V CA -0.222 61.812 62.300 -0.445 0.000 1.106 293 V CB 0.913 32.272 31.823 -0.773 0.000 0.957 293 V HN 0.158 nan 8.190 nan 0.000 0.486 294 L N 6.664 127.755 121.223 -0.219 0.000 2.395 294 L HA 0.373 4.716 4.340 0.005 0.000 0.269 294 L C 0.272 177.069 176.870 -0.121 0.000 1.133 294 L CA -0.351 54.406 54.840 -0.138 0.000 0.812 294 L CB 0.978 42.993 42.059 -0.074 0.000 1.125 294 L HN 0.508 nan 8.230 nan 0.000 0.452 295 L N 3.239 124.408 121.223 -0.090 0.000 2.472 295 L HA 0.111 4.454 4.340 0.005 0.000 0.260 295 L C -1.312 175.551 176.870 -0.012 0.000 1.209 295 L CA -1.379 53.431 54.840 -0.051 0.000 0.817 295 L CB 0.517 42.549 42.059 -0.046 0.000 1.106 295 L HN 0.414 nan 8.230 nan 0.000 0.479 296 P HA -0.202 nan 4.420 nan 0.000 0.215 296 P C 1.140 178.443 177.300 0.005 0.000 1.153 296 P CA 0.904 64.020 63.100 0.027 0.000 0.853 296 P CB 0.215 31.924 31.700 0.015 0.000 0.788 297 Q N 0.443 120.237 119.800 -0.010 0.000 2.050 297 Q HA -0.213 4.130 4.340 0.005 0.000 0.202 297 Q C 2.024 177.999 176.000 -0.043 0.000 0.980 297 Q CA 2.042 57.835 55.803 -0.016 0.000 0.840 297 Q CB -0.839 27.896 28.738 -0.004 0.000 0.898 297 Q HN 0.411 nan 8.270 nan 0.000 0.424 298 E N -1.638 118.539 120.200 -0.038 0.000 2.150 298 E HA -0.141 4.212 4.350 0.005 0.000 0.193 298 E C 1.787 178.355 176.600 -0.053 0.000 0.985 298 E CA 1.472 57.840 56.400 -0.053 0.000 0.814 298 E CB -0.419 29.252 29.700 -0.049 0.000 0.752 298 E HN 0.199 nan 8.360 nan 0.000 0.466 299 T N 1.403 115.949 114.554 -0.012 0.000 2.684 299 T HA -0.188 4.165 4.350 0.005 0.000 0.267 299 T C 2.108 176.814 174.700 0.009 0.000 1.036 299 T CA 1.660 63.793 62.100 0.055 0.000 1.148 299 T CB -0.353 68.566 68.868 0.085 0.000 0.863 299 T HN 0.411 nan 8.240 nan 0.000 0.436 300 A N 1.514 124.277 122.820 -0.096 0.000 1.902 300 A HA -0.152 4.171 4.320 0.005 0.000 0.217 300 A C 2.214 179.445 177.584 -0.587 0.000 1.181 300 A CA 1.719 53.571 52.037 -0.308 0.000 0.623 300 A CB -0.539 18.242 19.000 -0.365 0.000 0.818 300 A HN 0.600 nan 8.150 nan 0.000 0.443 301 E N -0.370 119.573 120.200 -0.429 0.000 2.047 301 E HA -0.138 4.215 4.350 0.005 0.000 0.191 301 E C 1.917 178.411 176.600 -0.175 0.000 0.987 301 E CA 1.330 57.568 56.400 -0.270 0.000 0.799 301 E CB -0.281 29.363 29.700 -0.093 0.000 0.752 301 E HN 0.704 nan 8.360 nan 0.000 0.449 302 I N 0.374 120.822 120.570 -0.204 0.000 2.233 302 I HA -0.212 3.961 4.170 0.005 0.000 0.243 302 I C 2.089 177.961 176.117 -0.408 0.000 1.093 302 I CA 1.064 62.164 61.300 -0.334 0.000 1.380 302 I CB -0.113 37.607 38.000 -0.467 0.000 1.067 302 I HN 0.184 nan 8.210 nan 0.000 0.413 303 H N -0.851 118.181 119.070 -0.064 0.000 2.885 303 H HA 0.315 4.874 4.556 0.005 0.000 0.260 303 H C 1.799 177.158 175.328 0.052 0.000 0.985 303 H CA 0.513 56.551 56.048 -0.016 0.000 1.210 303 H CB 1.148 30.882 29.762 -0.046 0.000 1.466 303 H HN 0.281 nan 8.280 nan 0.000 0.493 304 L N -0.769 120.516 121.223 0.103 0.000 2.653 304 L HA 0.168 4.511 4.340 0.005 0.000 0.230 304 L C 0.838 177.825 176.870 0.195 0.000 1.055 304 L CA 0.055 54.995 54.840 0.167 0.000 0.880 304 L CB 0.137 42.287 42.059 0.151 0.000 1.195 304 L HN 0.135 nan 8.230 nan 0.000 0.492 305 H N 0.000 119.117 119.070 0.078 0.000 2.539 305 H HA 0.000 4.559 4.556 0.005 0.000 0.296 305 H CA 0.000 56.079 56.048 0.051 0.000 1.023 305 H CB 0.000 29.779 29.762 0.029 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496