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 2dur_1_B DATA FIRST_RESID 51 DATA SEQUENCE SEHLKREHSL IKPYQGVGSS SMPLWDFQGS TILTSQYVRL TPDERSKEGS DATA SEQUENCE IWNHQPCFLK DWEMHVHFKV HGTGKKNLHG DGIALWYTRD RLVPGPVFGS DATA SEQUENCE KDNFHGLAIF LDTYPNDETT ERVFPYISVM VNNGSLSYDH SKDGRWTELA DATA SEQUENCE GcTADFRNRD HDTFLAVRYS RGRLTVMTDL EDKNEWKNcI DITGVRLPTG DATA SEQUENCE YYFGASAGTG DLSDNHDIIS MKLFQLMVEH TPDEENIDWT KIEPSVNFLK 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.686 174.600 0.144 0.000 1.055 51 S CA 0.000 58.338 58.200 0.230 0.000 1.107 51 S CB 0.000 63.270 63.200 0.117 0.000 0.593 52 E N 0.985 121.201 120.200 0.027 0.000 2.338 52 E HA -0.005 4.345 4.350 0.000 0.000 0.197 52 E C 0.539 176.998 176.600 -0.234 0.000 1.007 52 E CA 1.081 57.398 56.400 -0.139 0.000 0.849 52 E CB -0.164 29.383 29.700 -0.255 0.000 0.774 52 E HN 0.757 nan 8.360 nan 0.000 0.506 53 H N -0.742 118.438 119.070 0.184 0.000 2.592 53 H HA 0.152 4.708 4.556 0.000 0.000 0.279 53 H C -0.380 175.063 175.328 0.191 0.000 1.089 53 H CA -0.616 55.547 56.048 0.191 0.000 1.150 53 H CB 0.462 30.344 29.762 0.199 0.000 1.575 53 H HN -0.026 nan 8.280 nan 0.000 0.547 54 L N 2.126 123.451 121.223 0.169 0.000 2.462 54 L HA 0.096 4.436 4.340 0.000 0.000 0.272 54 L C -0.221 176.603 176.870 -0.077 0.000 1.166 54 L CA -0.084 54.635 54.840 -0.201 0.000 0.880 54 L CB 0.394 42.309 42.059 -0.240 0.000 1.142 54 L HN -0.053 nan 8.230 nan 0.000 0.473 55 K N 5.101 125.448 120.400 -0.087 0.000 2.300 55 K HA 0.148 4.468 4.320 0.000 0.000 0.264 55 K C 0.773 177.376 176.600 0.004 0.000 1.083 55 K CA -0.428 55.874 56.287 0.025 0.000 0.958 55 K CB 1.143 33.737 32.500 0.156 0.000 1.318 55 K HN 0.523 nan 8.250 nan 0.000 0.448 56 R N 2.755 123.252 120.500 -0.005 0.000 2.127 56 R HA -0.164 4.176 4.340 0.000 0.000 0.238 56 R C 1.621 177.947 176.300 0.044 0.000 1.134 56 R CA 1.829 57.942 56.100 0.021 0.000 0.975 56 R CB 0.091 30.402 30.300 0.020 0.000 0.865 56 R HN 0.598 nan 8.270 nan 0.000 0.447 57 E N -0.943 119.223 120.200 -0.057 0.000 2.347 57 E HA -0.187 4.163 4.350 0.000 0.000 0.196 57 E C 0.194 176.636 176.600 -0.263 0.000 1.008 57 E CA 1.155 57.450 56.400 -0.174 0.000 0.852 57 E CB -0.192 29.331 29.700 -0.294 0.000 0.783 57 E HN 0.534 nan 8.360 nan 0.000 0.505 58 H N 0.119 119.245 119.070 0.094 0.000 2.581 58 H HA 0.429 4.985 4.556 0.000 0.000 0.275 58 H C -0.283 175.208 175.328 0.271 0.000 1.126 58 H CA -0.251 55.861 56.048 0.107 0.000 1.097 58 H CB 0.770 30.589 29.762 0.095 0.000 1.626 58 H HN -0.034 nan 8.280 nan 0.000 0.565 59 S N 1.226 117.189 115.700 0.438 0.000 2.536 59 S HA 0.424 4.894 4.470 0.000 0.000 0.298 59 S C -0.612 174.289 174.600 0.501 0.000 1.083 59 S CA -0.651 57.777 58.200 0.381 0.000 0.995 59 S CB 2.470 65.738 63.200 0.113 0.000 1.058 59 S HN 0.154 nan 8.310 nan 0.000 0.488 60 L N 3.621 124.914 121.223 0.116 0.000 2.316 60 L HA 0.686 5.026 4.340 0.000 0.000 0.280 60 L C -1.611 175.275 176.870 0.026 0.000 1.006 60 L CA -0.145 54.555 54.840 -0.234 0.000 0.836 60 L CB 0.250 41.700 42.059 -1.015 0.000 1.221 60 L HN 0.637 nan 8.230 nan 0.000 0.418 61 I N 4.908 125.517 120.570 0.065 0.000 2.569 61 I HA 0.374 4.544 4.170 0.000 0.000 0.290 61 I C -0.513 175.333 176.117 -0.451 0.000 1.088 61 I CA -0.979 60.288 61.300 -0.056 0.000 1.047 61 I CB 2.119 40.106 38.000 -0.020 0.000 1.237 61 I HN 0.558 nan 8.210 nan 0.000 0.421 62 K N 5.940 125.871 120.400 -0.782 0.000 2.485 62 K HA 0.202 4.522 4.320 0.000 0.000 0.277 62 K C -2.057 174.198 176.600 -0.575 0.000 0.990 62 K CA -0.826 54.713 56.287 -1.248 0.000 0.994 62 K CB 0.248 32.303 32.500 -0.742 0.000 0.906 62 K HN 0.300 nan 8.250 nan 0.000 0.488 63 P HA 0.057 nan 4.420 nan 0.000 0.243 63 P C -1.219 175.868 177.300 -0.355 0.000 1.672 63 P CA -0.450 62.332 63.100 -0.531 0.000 1.000 63 P CB -0.452 31.128 31.700 -0.201 0.000 1.562 64 Y N -0.865 119.415 120.300 -0.034 0.000 3.233 64 Y HA -0.200 4.350 4.550 0.000 0.000 0.201 64 Y C 0.805 176.728 175.900 0.038 0.000 1.486 64 Y CA 0.141 58.228 58.100 -0.023 0.000 1.326 64 Y CB -3.113 35.304 38.460 -0.072 0.000 1.460 64 Y HN 0.226 nan 8.280 nan 0.000 0.512 65 Q N -0.085 119.779 119.800 0.107 0.000 2.139 65 Q HA 0.249 4.589 4.340 0.000 0.000 0.219 65 Q C 1.343 177.407 176.000 0.107 0.000 0.805 65 Q CA 0.150 56.015 55.803 0.104 0.000 1.024 65 Q CB 1.209 29.976 28.738 0.049 0.000 1.163 65 Q HN 0.566 nan 8.270 nan 0.000 0.485 66 G N 1.305 110.191 108.800 0.143 0.000 2.353 66 G HA2 0.280 4.240 3.960 0.000 0.000 0.239 66 G HA3 0.280 4.240 3.960 0.000 0.000 0.239 66 G C 0.034 175.017 174.900 0.138 0.000 1.295 66 G CA -0.027 45.160 45.100 0.145 0.000 0.884 66 G HN 0.120 nan 8.290 nan 0.000 0.537 67 V N 0.934 120.900 119.914 0.086 0.000 2.914 67 V HA 0.963 5.083 4.120 0.000 0.000 0.314 67 V C 0.676 176.794 176.094 0.039 0.000 1.084 67 V CA -0.304 62.029 62.300 0.054 0.000 0.963 67 V CB 1.474 33.316 31.823 0.031 0.000 1.025 67 V HN 1.009 nan 8.190 nan 0.000 0.432 68 G N 1.371 110.186 108.800 0.024 0.000 2.535 68 G HA2 0.386 4.346 3.960 0.000 0.000 0.282 68 G HA3 0.386 4.346 3.960 0.000 0.000 0.282 68 G C 1.072 175.983 174.900 0.018 0.000 1.350 68 G CA 0.100 45.213 45.100 0.021 0.000 1.039 68 G HN 1.682 nan 8.290 nan 0.000 0.509 69 S N -1.575 114.136 115.700 0.018 0.000 2.469 69 S HA -0.058 4.412 4.470 0.000 0.000 0.238 69 S C 1.758 176.368 174.600 0.017 0.000 0.998 69 S CA 1.459 59.669 58.200 0.016 0.000 0.957 69 S CB 0.010 63.219 63.200 0.016 0.000 0.764 69 S HN 0.255 nan 8.310 nan 0.000 0.514 70 S N 0.671 116.383 115.700 0.020 0.000 2.572 70 S HA 0.388 4.858 4.470 0.000 0.000 0.228 70 S C 0.443 175.046 174.600 0.006 0.000 0.963 70 S CA 0.219 58.429 58.200 0.017 0.000 0.939 70 S CB -0.191 63.025 63.200 0.027 0.000 0.804 70 S HN 0.557 nan 8.310 nan 0.000 0.480 71 S N 0.994 116.697 115.700 0.004 0.000 3.382 71 S HA -0.122 4.348 4.470 0.000 0.000 0.293 71 S C 0.137 174.726 174.600 -0.019 0.000 1.262 71 S CA 0.730 58.930 58.200 -0.001 0.000 0.969 71 S CB -1.088 62.112 63.200 0.001 0.000 1.136 71 S HN 0.424 nan 8.310 nan 0.000 0.635 72 M N 0.852 120.427 119.600 -0.042 0.000 2.314 72 M HA 0.389 4.869 4.480 0.000 0.000 0.342 72 M C -2.401 173.825 176.300 -0.123 0.000 1.171 72 M CA -2.463 52.766 55.300 -0.118 0.000 1.098 72 M CB -0.548 31.929 32.600 -0.206 0.000 1.559 72 M HN -0.215 nan 8.290 nan 0.000 0.459 73 P HA 0.029 nan 4.420 nan 0.000 0.264 73 P C 0.783 178.066 177.300 -0.030 0.000 1.183 73 P CA 0.210 63.292 63.100 -0.030 0.000 0.763 73 P CB 0.381 32.074 31.700 -0.010 0.000 0.807 74 L N 0.507 121.802 121.223 0.121 0.000 2.275 74 L HA -0.025 4.315 4.340 0.000 0.000 0.215 74 L C 0.267 177.104 176.870 -0.054 0.000 1.119 74 L CA 1.218 56.110 54.840 0.086 0.000 0.790 74 L CB -0.199 41.990 42.059 0.217 0.000 0.919 74 L HN 0.462 nan 8.230 nan 0.000 0.443 75 W N -0.989 120.409 121.300 0.164 0.000 3.022 75 W HA 0.365 5.025 4.660 0.000 0.000 0.335 75 W C -0.848 175.771 176.519 0.166 0.000 1.133 75 W CA -0.831 56.638 57.345 0.208 0.000 1.219 75 W CB 1.162 30.748 29.460 0.210 0.000 1.409 75 W HN -0.252 nan 8.180 nan 0.000 0.507 76 D N 2.329 122.949 120.400 0.367 0.000 2.248 76 D HA 0.501 5.141 4.640 0.000 0.000 0.246 76 D C -0.754 175.687 176.300 0.234 0.000 1.027 76 D CA -0.390 53.691 54.000 0.135 0.000 0.853 76 D CB 1.899 42.744 40.800 0.074 0.000 1.243 76 D HN 0.165 nan 8.370 nan 0.000 0.462 77 F N -0.639 119.427 119.950 0.192 0.000 2.598 77 F HA 0.679 5.206 4.527 0.000 0.000 0.327 77 F C -0.366 175.516 175.800 0.137 0.000 1.057 77 F CA -0.930 57.171 58.000 0.168 0.000 0.957 77 F CB 1.664 40.727 39.000 0.105 0.000 1.278 77 F HN 0.017 nan 8.300 nan 0.000 0.484 78 Q N 1.191 121.218 119.800 0.378 0.000 2.482 78 Q HA 0.548 4.888 4.340 0.000 0.000 0.286 78 Q C -0.024 176.108 176.000 0.221 0.000 1.007 78 Q CA 0.065 56.012 55.803 0.241 0.000 0.801 78 Q CB 2.085 30.924 28.738 0.168 0.000 1.455 78 Q HN 1.498 nan 8.270 nan 0.000 0.398 79 G N 1.769 110.665 108.800 0.161 0.000 2.498 79 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 79 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 79 G C 0.489 175.458 174.900 0.115 0.000 1.170 79 G CA 0.698 45.870 45.100 0.121 0.000 0.944 79 G HN 1.257 nan 8.290 nan 0.000 0.567 80 S N -0.375 115.379 115.700 0.090 0.000 2.561 80 S HA 0.244 4.714 4.470 0.000 0.000 0.225 80 S C 1.138 175.767 174.600 0.049 0.000 0.977 80 S CA 1.563 59.803 58.200 0.066 0.000 0.926 80 S CB -0.272 62.963 63.200 0.057 0.000 0.769 80 S HN 1.180 nan 8.310 nan 0.000 0.533 81 T N 4.151 118.743 114.554 0.063 0.000 2.905 81 T HA 0.343 4.693 4.350 0.000 0.000 0.299 81 T C 0.119 174.732 174.700 -0.145 0.000 1.024 81 T CA 0.233 62.326 62.100 -0.011 0.000 1.151 81 T CB -0.166 68.731 68.868 0.048 0.000 0.987 81 T HN 0.563 nan 8.240 nan 0.000 0.535 82 I N 0.472 120.931 120.570 -0.186 0.000 2.647 82 I HA 0.619 4.789 4.170 0.000 0.000 0.295 82 I C -0.930 174.998 176.117 -0.314 0.000 1.078 82 I CA -1.401 59.739 61.300 -0.268 0.000 1.048 82 I CB 1.594 39.520 38.000 -0.123 0.000 1.239 82 I HN 0.382 nan 8.210 nan 0.000 0.421 83 L N 4.981 125.965 121.223 -0.397 0.000 2.292 83 L HA 0.613 4.953 4.340 0.000 0.000 0.284 83 L C 0.410 177.164 176.870 -0.193 0.000 1.065 83 L CA -0.331 54.328 54.840 -0.301 0.000 0.806 83 L CB 1.561 43.478 42.059 -0.236 0.000 1.175 83 L HN 0.887 nan 8.230 nan 0.000 0.431 84 T N -2.288 112.143 114.554 -0.205 0.000 2.888 84 T HA 0.228 4.578 4.350 0.000 0.000 0.288 84 T C 1.000 175.629 174.700 -0.118 0.000 1.063 84 T CA -0.049 61.899 62.100 -0.253 0.000 1.010 84 T CB 1.697 70.220 68.868 -0.575 0.000 1.214 84 T HN 0.579 nan 8.240 nan 0.000 0.533 85 S N 0.144 115.751 115.700 -0.154 0.000 2.419 85 S HA -0.128 4.342 4.470 0.000 0.000 0.233 85 S C 1.413 175.952 174.600 -0.103 0.000 1.016 85 S CA 0.729 58.864 58.200 -0.109 0.000 0.974 85 S CB -0.486 62.653 63.200 -0.101 0.000 0.786 85 S HN 0.677 nan 8.310 nan 0.000 0.492 86 Q N -0.119 119.582 119.800 -0.164 0.000 2.350 86 Q HA 0.324 4.664 4.340 0.000 0.000 0.225 86 Q C -0.537 175.548 176.000 0.143 0.000 0.878 86 Q CA 0.247 56.026 55.803 -0.041 0.000 0.935 86 Q CB 0.648 29.387 28.738 0.002 0.000 1.099 86 Q HN 0.919 nan 8.270 nan 0.000 0.527 87 Y N -4.263 116.151 120.300 0.190 0.000 2.662 87 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 87 Y C -0.868 174.894 175.900 -0.230 0.000 1.185 87 Y CA -1.562 56.553 58.100 0.025 0.000 1.074 87 Y CB 0.565 38.992 38.460 -0.054 0.000 1.330 87 Y HN -0.339 nan 8.280 nan 0.000 0.458 88 V N 3.064 122.788 119.914 -0.318 0.000 2.385 88 V HA 0.425 4.545 4.120 0.000 0.000 0.269 88 V C 0.014 176.091 176.094 -0.028 0.000 1.043 88 V CA -0.455 61.628 62.300 -0.362 0.000 0.906 88 V CB 0.911 32.388 31.823 -0.576 0.000 0.995 88 V HN 0.744 nan 8.190 nan 0.000 0.467 89 R N 4.525 125.071 120.500 0.077 0.000 2.204 89 R HA 0.422 4.762 4.340 0.000 0.000 0.341 89 R C 0.682 176.993 176.300 0.017 0.000 1.035 89 R CA -0.435 55.718 56.100 0.089 0.000 0.887 89 R CB 0.579 30.983 30.300 0.173 0.000 1.114 89 R HN 0.755 nan 8.270 nan 0.000 0.473 90 L N 2.096 123.333 121.223 0.024 0.000 2.027 90 L HA -0.040 4.300 4.340 0.000 0.000 0.206 90 L C 1.065 177.978 176.870 0.073 0.000 1.074 90 L CA 1.346 56.211 54.840 0.042 0.000 0.745 90 L CB -0.353 41.736 42.059 0.049 0.000 0.898 90 L HN 0.676 nan 8.230 nan 0.000 0.433 91 T N -3.612 111.009 114.554 0.111 0.000 2.900 91 T HA 0.536 4.886 4.350 0.000 0.000 0.295 91 T C -2.775 171.955 174.700 0.051 0.000 1.044 91 T CA -2.051 60.115 62.100 0.110 0.000 0.995 91 T CB 2.609 71.594 68.868 0.196 0.000 1.072 91 T HN -0.220 nan 8.240 nan 0.000 0.473 92 P HA 0.298 nan 4.420 nan 0.000 0.282 92 P C -0.519 176.755 177.300 -0.044 0.000 1.287 92 P CA -0.285 62.799 63.100 -0.027 0.000 0.792 92 P CB 0.594 32.291 31.700 -0.005 0.000 1.163 93 D N 0.116 120.464 120.400 -0.085 0.000 2.801 93 D HA 0.109 4.749 4.640 0.000 0.000 0.232 93 D C -0.478 175.801 176.300 -0.035 0.000 1.128 93 D CA 0.298 54.246 54.000 -0.086 0.000 1.003 93 D CB -0.625 40.101 40.800 -0.123 0.000 1.110 93 D HN 0.231 nan 8.370 nan 0.000 0.477 94 E N 0.164 120.359 120.200 -0.009 0.000 2.367 94 E HA 0.396 4.746 4.350 0.000 0.000 0.273 94 E C -0.151 176.457 176.600 0.012 0.000 0.903 94 E CA -0.983 55.418 56.400 0.001 0.000 0.764 94 E CB 2.089 31.791 29.700 0.004 0.000 1.252 94 E HN 0.063 nan 8.360 nan 0.000 0.446 95 R N 0.497 121.000 120.500 0.004 0.000 2.594 95 R HA 0.209 4.549 4.340 0.000 0.000 0.272 95 R C -0.236 176.068 176.300 0.006 0.000 1.074 95 R CA -0.004 56.097 56.100 0.001 0.000 1.105 95 R CB 0.484 30.777 30.300 -0.011 0.000 1.008 95 R HN 0.599 nan 8.270 nan 0.000 0.472 96 S N 1.060 116.762 115.700 0.003 0.000 3.711 96 S HA -0.113 4.357 4.470 0.000 0.000 0.374 96 S C -0.609 173.999 174.600 0.014 0.000 0.969 96 S CA 0.975 59.175 58.200 0.000 0.000 1.198 96 S CB -0.869 62.327 63.200 -0.006 0.000 0.903 96 S HN 0.452 nan 8.310 nan 0.000 0.493 97 K N 1.306 121.723 120.400 0.029 0.000 2.259 97 K HA 0.697 5.018 4.320 0.000 0.000 0.249 97 K C 0.054 176.685 176.600 0.052 0.000 0.942 97 K CA -0.520 55.793 56.287 0.043 0.000 0.816 97 K CB 1.635 34.168 32.500 0.056 0.000 1.155 97 K HN 0.434 nan 8.250 nan 0.000 0.428 98 E N -0.050 120.185 120.200 0.057 0.000 2.290 98 E HA 0.582 4.932 4.350 0.000 0.000 0.274 98 E C -0.881 175.772 176.600 0.088 0.000 0.889 98 E CA -0.828 55.615 56.400 0.071 0.000 0.760 98 E CB 2.382 32.120 29.700 0.064 0.000 1.206 98 E HN 0.721 nan 8.360 nan 0.000 0.419 99 G N 0.720 109.581 108.800 0.101 0.000 2.659 99 G HA2 0.623 4.583 3.960 0.000 0.000 0.296 99 G HA3 0.623 4.583 3.960 0.000 0.000 0.296 99 G C -0.999 173.979 174.900 0.129 0.000 1.369 99 G CA -0.548 44.621 45.100 0.114 0.000 0.937 99 G HN 0.429 nan 8.290 nan 0.000 0.485 100 S N -0.468 115.330 115.700 0.163 0.000 2.661 100 S HA 0.844 5.314 4.470 0.000 0.000 0.285 100 S C -1.149 173.542 174.600 0.152 0.000 1.138 100 S CA -0.822 57.462 58.200 0.139 0.000 0.855 100 S CB 2.086 65.454 63.200 0.281 0.000 1.136 100 S HN 1.189 nan 8.310 nan 0.000 0.484 101 I N 0.735 121.307 120.570 0.003 0.000 2.644 101 I HA 0.634 4.804 4.170 0.000 0.000 0.291 101 I C -2.328 173.837 176.117 0.081 0.000 1.180 101 I CA -0.511 60.893 61.300 0.173 0.000 1.040 101 I CB 1.371 39.450 38.000 0.132 0.000 1.255 101 I HN 0.882 nan 8.210 nan 0.000 0.422 102 W N 6.342 127.889 121.300 0.412 0.000 2.739 102 W HA 0.430 5.090 4.660 0.000 0.000 0.331 102 W C -0.041 176.563 176.519 0.143 0.000 1.049 102 W CA -0.491 57.016 57.345 0.269 0.000 1.234 102 W CB 1.468 30.931 29.460 0.005 0.000 1.404 102 W HN 0.388 nan 8.180 nan 0.000 0.477 103 N N 1.904 120.587 118.700 -0.029 0.000 2.454 103 N HA -0.113 4.627 4.740 0.000 0.000 0.260 103 N C 0.945 176.399 175.510 -0.093 0.000 1.218 103 N CA 0.214 52.844 53.050 -0.700 0.000 0.904 103 N CB 0.649 38.754 38.487 -0.637 0.000 1.065 103 N HN 0.683 nan 8.380 nan 0.000 0.462 104 H N 2.474 121.416 119.070 -0.214 0.000 2.436 104 H HA 0.061 4.617 4.556 0.000 0.000 0.294 104 H C 0.027 175.421 175.328 0.110 0.000 1.048 104 H CA 1.316 57.342 56.048 -0.036 0.000 1.353 104 H CB 0.453 30.186 29.762 -0.048 0.000 1.414 104 H HN 0.578 nan 8.280 nan 0.000 0.536 105 Q N 1.640 121.485 119.800 0.076 0.000 2.290 105 Q HA 0.273 4.613 4.340 0.000 0.000 0.259 105 Q C -2.469 173.577 176.000 0.077 0.000 0.941 105 Q CA -2.483 53.368 55.803 0.081 0.000 0.912 105 Q CB 1.778 30.546 28.738 0.050 0.000 1.244 105 Q HN 0.279 nan 8.270 nan 0.000 0.441 106 P HA -0.063 nan 4.420 nan 0.000 0.268 106 P C -0.817 176.233 177.300 -0.417 0.000 1.208 106 P CA -0.315 62.383 63.100 -0.670 0.000 0.777 106 P CB 0.554 31.700 31.700 -0.924 0.000 0.875 107 C N 3.604 122.520 119.300 -0.641 0.000 2.285 107 C HA 0.447 4.907 4.460 0.000 0.000 0.335 107 C C 0.625 175.295 174.990 -0.534 0.000 1.267 107 C CA -0.230 58.455 59.018 -0.554 0.000 1.762 107 C CB -1.850 25.494 27.740 -0.661 0.000 2.365 107 C HN 0.544 nan 8.230 nan 0.000 0.527 108 F N 4.255 124.214 119.950 0.015 0.000 2.661 108 F HA 0.336 4.863 4.527 0.000 0.000 0.306 108 F C 0.909 176.736 175.800 0.044 0.000 1.094 108 F CA -0.346 57.674 58.000 0.034 0.000 1.254 108 F CB 0.042 39.056 39.000 0.022 0.000 1.040 108 F HN 0.396 nan 8.300 nan 0.000 0.562 109 L N 1.213 122.556 121.223 0.200 0.000 2.453 109 L HA 0.062 4.402 4.340 0.000 0.000 0.272 109 L C 1.292 178.317 176.870 0.259 0.000 1.182 109 L CA 0.231 55.202 54.840 0.218 0.000 0.858 109 L CB 0.836 43.068 42.059 0.288 0.000 1.120 109 L HN 0.156 nan 8.230 nan 0.000 0.474 110 K N 1.000 121.446 120.400 0.077 0.000 2.284 110 K HA 0.096 4.416 4.320 0.000 0.000 0.198 110 K C -0.428 176.197 176.600 0.043 0.000 1.048 110 K CA 0.571 56.831 56.287 -0.045 0.000 0.987 110 K CB 0.387 32.532 32.500 -0.593 0.000 0.800 110 K HN 0.617 nan 8.250 nan 0.000 0.486 111 D N 0.672 121.112 120.400 0.066 0.000 2.542 111 D HA 0.161 4.801 4.640 0.000 0.000 0.252 111 D C -0.723 175.624 176.300 0.079 0.000 1.222 111 D CA -0.406 53.553 54.000 -0.068 0.000 0.895 111 D CB 1.150 41.920 40.800 -0.049 0.000 1.207 111 D HN 0.139 nan 8.370 nan 0.000 0.558 112 W N 0.801 122.146 121.300 0.075 0.000 3.062 112 W HA 0.642 5.302 4.660 0.000 0.000 0.336 112 W C -1.193 175.378 176.519 0.087 0.000 1.224 112 W CA -0.975 56.425 57.345 0.092 0.000 1.159 112 W CB 1.721 31.257 29.460 0.126 0.000 1.454 112 W HN 0.170 nan 8.180 nan 0.000 0.569 113 E N 1.822 122.320 120.200 0.496 0.000 2.260 113 E HA 0.405 4.755 4.350 0.000 0.000 0.266 113 E C -1.632 175.226 176.600 0.431 0.000 0.887 113 E CA -0.823 55.813 56.400 0.393 0.000 0.777 113 E CB 2.080 31.902 29.700 0.204 0.000 1.205 113 E HN 0.394 nan 8.360 nan 0.000 0.414 114 M N 4.502 124.358 119.600 0.427 0.000 2.129 114 M HA 0.298 4.778 4.480 0.000 0.000 0.348 114 M C -1.646 174.900 176.300 0.411 0.000 1.116 114 M CA -0.183 55.257 55.300 0.233 0.000 1.022 114 M CB 0.767 33.351 32.600 -0.027 0.000 1.599 114 M HN 0.489 nan 8.290 nan 0.000 0.449 115 H N 3.888 123.101 119.070 0.238 0.000 2.488 115 H HA 0.606 5.162 4.556 0.000 0.000 0.322 115 H C -1.102 174.410 175.328 0.307 0.000 1.078 115 H CA -1.078 55.154 56.048 0.306 0.000 1.260 115 H CB 1.219 31.241 29.762 0.434 0.000 1.425 115 H HN 0.439 nan 8.280 nan 0.000 0.471 116 V N 4.009 124.187 119.914 0.439 0.000 2.378 116 V HA 0.057 4.177 4.120 0.000 0.000 0.288 116 V C -0.153 176.263 176.094 0.535 0.000 1.016 116 V CA -0.676 61.856 62.300 0.387 0.000 0.840 116 V CB 1.337 33.301 31.823 0.235 0.000 0.994 116 V HN 0.810 nan 8.190 nan 0.000 0.431 117 H N 6.157 125.404 119.070 0.295 0.000 2.640 117 H HA 0.613 5.169 4.556 0.000 0.000 0.297 117 H C -1.046 174.273 175.328 -0.015 0.000 1.073 117 H CA -0.686 55.352 56.048 -0.015 0.000 1.305 117 H CB 0.731 30.505 29.762 0.020 0.000 1.404 117 H HN 0.646 nan 8.280 nan 0.000 0.459 118 F N 2.629 122.551 119.950 -0.047 0.000 2.640 118 F HA 0.587 5.114 4.527 0.000 0.000 0.324 118 F C -1.659 174.061 175.800 -0.133 0.000 1.077 118 F CA -1.376 56.545 58.000 -0.132 0.000 0.965 118 F CB 1.701 40.626 39.000 -0.125 0.000 1.351 118 F HN 0.288 nan 8.300 nan 0.000 0.487 119 K N 2.047 122.465 120.400 0.031 0.000 2.615 119 K HA 0.613 4.933 4.320 0.000 0.000 0.249 119 K C -2.327 174.420 176.600 0.246 0.000 0.977 119 K CA -0.649 55.627 56.287 -0.019 0.000 0.833 119 K CB 2.287 34.673 32.500 -0.189 0.000 1.208 119 K HN 0.715 nan 8.250 nan 0.000 0.443 120 V N 5.220 125.325 119.914 0.318 0.000 2.347 120 V HA 0.454 4.574 4.120 0.000 0.000 0.280 120 V C -0.861 175.335 176.094 0.171 0.000 1.021 120 V CA -0.574 61.872 62.300 0.243 0.000 0.847 120 V CB 0.720 32.809 31.823 0.443 0.000 0.990 120 V HN 0.952 nan 8.190 nan 0.000 0.444 121 H N 2.122 121.109 119.070 -0.139 0.000 3.079 121 H HA 0.897 5.453 4.556 0.000 0.000 0.356 121 H C -0.372 174.859 175.328 -0.160 0.000 1.221 121 H CA -0.341 55.619 56.048 -0.146 0.000 1.185 121 H CB 2.052 31.729 29.762 -0.142 0.000 1.882 121 H HN 0.894 nan 8.280 nan 0.000 0.543 122 G N -0.302 108.420 108.800 -0.130 0.000 2.441 122 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 122 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 122 G C 0.229 175.093 174.900 -0.060 0.000 1.393 122 G CA -0.354 44.658 45.100 -0.146 0.000 0.796 122 G HN 1.018 nan 8.290 nan 0.000 0.494 123 T N -2.012 112.518 114.554 -0.041 0.000 3.081 123 T HA 0.330 4.680 4.350 0.000 0.000 0.255 123 T C 1.422 176.130 174.700 0.013 0.000 1.113 123 T CA 1.061 63.154 62.100 -0.011 0.000 1.082 123 T CB -0.062 68.800 68.868 -0.011 0.000 0.939 123 T HN 1.392 nan 8.240 nan 0.000 0.506 124 G N 1.689 110.509 108.800 0.032 0.000 2.305 124 G HA2 0.317 4.277 3.960 0.000 0.000 0.243 124 G HA3 0.317 4.277 3.960 0.000 0.000 0.243 124 G C -0.472 174.504 174.900 0.126 0.000 1.288 124 G CA -0.453 44.698 45.100 0.084 0.000 0.901 124 G HN 0.487 nan 8.290 nan 0.000 0.516 125 K N 2.266 122.722 120.400 0.094 0.000 2.098 125 K HA 0.384 4.704 4.320 0.000 0.000 0.258 125 K C 0.765 177.430 176.600 0.108 0.000 0.973 125 K CA -0.609 55.731 56.287 0.088 0.000 0.898 125 K CB 1.420 33.949 32.500 0.048 0.000 1.057 125 K HN 0.693 nan 8.250 nan 0.000 0.447 126 K N 0.457 120.920 120.400 0.104 0.000 1.699 126 K HA -0.391 3.929 4.320 0.000 0.000 0.127 126 K C 0.482 177.148 176.600 0.109 0.000 1.157 126 K CA 2.004 58.346 56.287 0.092 0.000 0.341 126 K CB -0.917 31.611 32.500 0.047 0.000 0.645 126 K HN 0.752 nan 8.250 nan 0.000 0.848 127 N N 0.985 119.688 118.700 0.004 0.000 2.322 127 N HA 0.109 4.849 4.740 0.000 0.000 0.194 127 N C -0.168 175.172 175.510 -0.283 0.000 1.126 127 N CA -0.145 52.819 53.050 -0.143 0.000 0.845 127 N CB 0.017 38.468 38.487 -0.059 0.000 0.976 127 N HN 0.168 nan 8.380 nan 0.000 0.475 128 L N 2.992 124.128 121.223 -0.144 0.000 2.648 128 L HA 0.217 4.557 4.340 0.000 0.000 0.238 128 L C -0.123 176.709 176.870 -0.063 0.000 1.316 128 L CA -0.162 54.614 54.840 -0.107 0.000 1.241 128 L CB -0.889 41.154 42.059 -0.027 0.000 1.499 128 L HN 0.286 nan 8.230 nan 0.000 0.411 129 H N -1.079 117.993 119.070 0.005 0.000 3.014 129 H HA 0.848 5.404 4.556 0.000 0.000 0.337 129 H C -0.559 174.791 175.328 0.037 0.000 1.320 129 H CA -0.655 55.398 56.048 0.007 0.000 1.128 129 H CB 2.208 31.993 29.762 0.038 0.000 1.862 129 H HN 0.178 nan 8.280 nan 0.000 0.536 130 G N -0.210 108.753 108.800 0.272 0.000 2.320 130 G HA2 0.080 4.040 3.960 0.000 0.000 0.296 130 G HA3 0.080 4.040 3.960 0.000 0.000 0.296 130 G C -1.012 174.123 174.900 0.391 0.000 1.306 130 G CA -0.258 45.036 45.100 0.323 0.000 0.836 130 G HN 0.540 nan 8.290 nan 0.000 0.517 131 D N -0.616 120.021 120.400 0.395 0.000 2.422 131 D HA 0.396 5.036 4.640 0.000 0.000 0.218 131 D C 1.186 177.864 176.300 0.631 0.000 1.047 131 D CA 1.607 55.868 54.000 0.435 0.000 0.885 131 D CB 1.516 42.511 40.800 0.326 0.000 1.035 131 D HN 1.203 nan 8.370 nan 0.000 0.502 132 G N 0.442 109.505 108.800 0.439 0.000 2.357 132 G HA2 0.110 4.070 3.960 0.000 0.000 0.289 132 G HA3 0.110 4.070 3.960 0.000 0.000 0.289 132 G C -1.663 173.098 174.900 -0.232 0.000 1.302 132 G CA -0.896 44.347 45.100 0.238 0.000 0.936 132 G HN 0.027 nan 8.290 nan 0.000 0.513 133 I N 0.818 121.170 120.570 -0.363 0.000 2.530 133 I HA 0.676 4.846 4.170 0.000 0.000 0.297 133 I C 0.533 176.260 176.117 -0.650 0.000 1.011 133 I CA -0.905 60.145 61.300 -0.416 0.000 1.107 133 I CB 2.045 39.835 38.000 -0.350 0.000 1.285 133 I HN 0.944 nan 8.210 nan 0.000 0.436 134 A N 6.984 129.500 122.820 -0.507 0.000 2.342 134 A HA 0.851 5.172 4.320 0.000 0.000 0.323 134 A C -0.962 176.148 177.584 -0.790 0.000 1.125 134 A CA -0.511 51.095 52.037 -0.717 0.000 0.785 134 A CB 0.979 19.570 19.000 -0.681 0.000 1.221 134 A HN 0.641 nan 8.150 nan 0.000 0.463 135 L N 0.883 121.585 121.223 -0.869 0.000 2.325 135 L HA 0.631 4.971 4.340 0.000 0.000 0.278 135 L C -1.090 175.369 176.870 -0.685 0.000 1.023 135 L CA -0.395 54.089 54.840 -0.593 0.000 0.811 135 L CB 1.588 43.440 42.059 -0.345 0.000 1.249 135 L HN 0.829 nan 8.230 nan 0.000 0.431 136 W N 1.619 122.849 121.300 -0.118 0.000 2.915 136 W HA 0.442 5.102 4.660 0.000 0.000 0.337 136 W C -1.099 175.532 176.519 0.187 0.000 1.102 136 W CA -0.546 56.774 57.345 -0.040 0.000 1.224 136 W CB 1.689 31.086 29.460 -0.105 0.000 1.416 136 W HN 0.226 nan 8.180 nan 0.000 0.503 137 Y N 3.550 124.044 120.300 0.323 0.000 2.535 137 Y HA 0.545 5.095 4.550 0.000 0.000 0.341 137 Y C -0.436 175.638 175.900 0.291 0.000 1.041 137 Y CA -0.676 57.511 58.100 0.145 0.000 1.307 137 Y CB 0.653 39.113 38.460 0.001 0.000 1.095 137 Y HN 0.377 nan 8.280 nan 0.000 0.534 138 T N 1.208 115.722 114.554 -0.066 0.000 2.883 138 T HA 0.378 4.728 4.350 0.000 0.000 0.296 138 T C 0.643 174.819 174.700 -0.873 0.000 1.117 138 T CA -1.044 60.892 62.100 -0.274 0.000 1.006 138 T CB 2.281 71.154 68.868 0.009 0.000 1.191 138 T HN 0.618 nan 8.240 nan 0.000 0.508 139 R N 0.121 119.835 120.500 -1.310 0.000 2.075 139 R HA -0.010 4.330 4.340 0.000 0.000 0.232 139 R C -0.473 175.555 176.300 -0.453 0.000 1.126 139 R CA 1.167 56.572 56.100 -1.159 0.000 0.963 139 R CB -0.148 29.661 30.300 -0.819 0.000 0.858 139 R HN 0.695 nan 8.270 nan 0.000 0.435 140 D N 0.758 120.888 120.400 -0.449 0.000 2.168 140 D HA 0.162 4.802 4.640 0.000 0.000 0.246 140 D C -0.552 175.216 176.300 -0.888 0.000 1.050 140 D CA -0.361 53.336 54.000 -0.505 0.000 0.857 140 D CB 1.766 42.323 40.800 -0.404 0.000 1.169 140 D HN 0.219 nan 8.370 nan 0.000 0.453 141 R N 0.257 120.073 120.500 -1.140 0.000 2.873 141 R HA 0.660 5.000 4.340 0.000 0.000 0.264 141 R C 0.070 175.532 176.300 -1.396 0.000 1.026 141 R CA -0.972 54.011 56.100 -1.861 0.000 1.002 141 R CB 0.612 29.960 30.300 -1.586 0.000 1.174 141 R HN 0.371 nan 8.270 nan 0.000 0.488 142 L N -0.472 119.750 121.223 -1.668 0.000 3.742 142 L HA -0.168 4.172 4.340 0.000 0.000 0.431 142 L C -0.964 175.631 176.870 -0.459 0.000 1.220 142 L CA 0.155 54.575 54.840 -0.700 0.000 0.863 142 L CB -1.484 40.336 42.059 -0.398 0.000 1.751 142 L HN 0.458 nan 8.230 nan 0.000 0.922 143 V N -0.207 119.413 119.914 -0.489 0.000 2.313 143 V HA 0.388 4.508 4.120 0.000 0.000 0.278 143 V C -1.680 174.329 176.094 -0.142 0.000 1.017 143 V CA -1.484 60.648 62.300 -0.279 0.000 0.823 143 V CB 1.353 33.000 31.823 -0.293 0.000 1.010 143 V HN -0.022 nan 8.190 nan 0.000 0.443 144 P HA 0.494 nan 4.420 nan 0.000 0.269 144 P C 0.324 177.625 177.300 0.001 0.000 1.215 144 P CA 0.401 63.505 63.100 0.007 0.000 0.780 144 P CB 0.965 32.672 31.700 0.011 0.000 0.898 145 G N 1.089 109.910 108.800 0.035 0.000 2.428 145 G HA2 0.341 4.301 3.960 0.000 0.000 0.304 145 G HA3 0.341 4.301 3.960 0.000 0.000 0.304 145 G C -2.791 172.139 174.900 0.049 0.000 1.303 145 G CA -0.635 44.486 45.100 0.036 0.000 0.825 145 G HN 0.201 nan 8.290 nan 0.000 0.484 146 P HA 0.166 nan 4.420 nan 0.000 0.255 146 P C 0.412 177.702 177.300 -0.016 0.000 1.248 146 P CA 0.222 63.316 63.100 -0.009 0.000 0.807 146 P CB 0.499 32.192 31.700 -0.012 0.000 1.150 147 V N 2.075 122.053 119.914 0.105 0.000 2.222 147 V HA 0.160 4.280 4.120 0.000 0.000 0.253 147 V C 0.245 176.523 176.094 0.307 0.000 1.210 147 V CA -0.332 62.044 62.300 0.126 0.000 1.079 147 V CB -2.252 29.785 31.823 0.356 0.000 1.265 147 V HN 0.046 nan 8.190 nan 0.000 0.494 148 F N 2.811 122.811 119.950 0.084 0.000 3.048 148 F HA -0.224 4.303 4.527 0.000 0.000 0.269 148 F C 1.612 177.497 175.800 0.143 0.000 0.960 148 F CA 1.108 59.158 58.000 0.083 0.000 0.909 148 F CB -1.649 37.383 39.000 0.053 0.000 0.837 148 F HN 0.745 nan 8.300 nan 0.000 0.768 149 G N -0.834 108.098 108.800 0.220 0.000 2.141 149 G HA2 -0.068 3.892 3.960 0.000 0.000 0.231 149 G HA3 -0.068 3.892 3.960 0.000 0.000 0.231 149 G C 0.098 175.126 174.900 0.212 0.000 0.984 149 G CA 0.244 45.458 45.100 0.189 0.000 0.660 149 G HN 1.005 nan 8.290 nan 0.000 0.525 150 S N -0.664 115.173 115.700 0.229 0.000 2.661 150 S HA 0.682 5.152 4.470 0.000 0.000 0.285 150 S C 0.262 174.866 174.600 0.007 0.000 1.138 150 S CA 0.026 58.258 58.200 0.053 0.000 0.855 150 S CB 0.953 64.014 63.200 -0.231 0.000 1.136 150 S HN 0.926 nan 8.310 nan 0.000 0.484 151 K N 1.538 121.882 120.400 -0.093 0.000 2.485 151 K HA 0.184 4.504 4.320 0.000 0.000 0.277 151 K C -0.281 176.420 176.600 0.169 0.000 0.990 151 K CA -0.254 56.037 56.287 0.005 0.000 0.994 151 K CB 0.200 32.673 32.500 -0.045 0.000 0.906 151 K HN 0.432 nan 8.250 nan 0.000 0.488 152 D N 1.328 121.866 120.400 0.230 0.000 2.414 152 D HA 0.059 4.699 4.640 0.000 0.000 0.251 152 D C -0.380 176.087 176.300 0.279 0.000 1.252 152 D CA -0.060 54.154 54.000 0.357 0.000 0.999 152 D CB 0.173 41.124 40.800 0.252 0.000 1.093 152 D HN 0.809 nan 8.370 nan 0.000 0.515 153 N N -0.847 117.959 118.700 0.177 0.000 2.725 153 N HA -0.255 4.485 4.740 0.000 0.000 0.249 153 N C -0.439 175.063 175.510 -0.012 0.000 1.103 153 N CA 0.587 53.637 53.050 0.000 0.000 0.707 153 N CB -1.905 36.600 38.487 0.030 0.000 1.043 153 N HN 0.295 nan 8.380 nan 0.000 0.553 154 F N -0.711 119.290 119.950 0.086 0.000 2.403 154 F HA 0.444 4.971 4.527 0.000 0.000 0.320 154 F C 0.919 176.751 175.800 0.053 0.000 1.176 154 F CA -0.706 57.346 58.000 0.087 0.000 1.206 154 F CB 0.603 39.657 39.000 0.089 0.000 1.235 154 F HN 0.010 nan 8.300 nan 0.000 0.565 155 H N 1.042 120.215 119.070 0.171 0.000 2.551 155 H HA 0.564 5.120 4.556 0.000 0.000 0.321 155 H C 0.463 175.960 175.328 0.282 0.000 1.028 155 H CA -0.135 55.995 56.048 0.137 0.000 1.215 155 H CB 0.836 30.625 29.762 0.045 0.000 1.414 155 H HN 1.087 nan 8.280 nan 0.000 0.480 156 G N 1.943 111.073 108.800 0.549 0.000 2.265 156 G HA2 -0.099 3.861 3.960 0.000 0.000 0.246 156 G HA3 -0.099 3.861 3.960 0.000 0.000 0.246 156 G C -1.890 173.367 174.900 0.596 0.000 1.299 156 G CA -0.894 44.589 45.100 0.638 0.000 1.117 156 G HN 0.479 nan 8.290 nan 0.000 0.485 157 L N 1.042 122.588 121.223 0.538 0.000 2.309 157 L HA 0.914 5.254 4.340 0.000 0.000 0.282 157 L C 0.391 177.396 176.870 0.224 0.000 1.036 157 L CA 0.153 55.218 54.840 0.374 0.000 0.806 157 L CB 1.269 43.514 42.059 0.311 0.000 1.220 157 L HN 1.886 nan 8.230 nan 0.000 0.429 158 A N 5.470 128.252 122.820 -0.064 0.000 2.371 158 A HA 0.814 5.134 4.320 0.000 0.000 0.311 158 A C -1.241 175.830 177.584 -0.855 0.000 1.068 158 A CA -0.424 51.150 52.037 -0.772 0.000 0.744 158 A CB 0.908 19.140 19.000 -1.279 0.000 1.239 158 A HN 0.581 nan 8.150 nan 0.000 0.435 159 I N 2.412 122.439 120.570 -0.904 0.000 2.382 159 I HA 0.424 4.594 4.170 0.000 0.000 0.286 159 I C -1.185 174.448 176.117 -0.807 0.000 1.002 159 I CA 0.028 60.925 61.300 -0.672 0.000 1.135 159 I CB 0.971 38.741 38.000 -0.383 0.000 1.288 159 I HN 0.441 nan 8.210 nan 0.000 0.448 160 F N 6.590 126.319 119.950 -0.370 0.000 2.410 160 F HA 0.497 5.024 4.527 0.000 0.000 0.349 160 F C -0.139 175.431 175.800 -0.383 0.000 1.117 160 F CA -0.873 56.830 58.000 -0.495 0.000 1.104 160 F CB 0.993 39.825 39.000 -0.279 0.000 1.122 160 F HN 0.142 nan 8.300 nan 0.000 0.483 161 L N 3.856 124.884 121.223 -0.325 0.000 2.360 161 L HA 0.297 4.637 4.340 0.000 0.000 0.265 161 L C -0.405 176.530 176.870 0.108 0.000 1.066 161 L CA -0.206 54.533 54.840 -0.170 0.000 0.929 161 L CB 0.270 41.961 42.059 -0.613 0.000 1.306 161 L HN 0.421 nan 8.230 nan 0.000 0.434 162 D N 0.653 121.254 120.400 0.336 0.000 2.280 162 D HA 0.238 4.878 4.640 0.000 0.000 0.236 162 D C 1.002 177.699 176.300 0.662 0.000 1.082 162 D CA -0.087 54.227 54.000 0.523 0.000 0.834 162 D CB 1.661 42.851 40.800 0.649 0.000 1.100 162 D HN 0.515 nan 8.370 nan 0.000 0.486 163 T N 0.879 115.804 114.554 0.618 0.000 3.054 163 T HA 0.111 4.461 4.350 0.000 0.000 0.255 163 T C 0.202 175.185 174.700 0.470 0.000 1.035 163 T CA -0.176 62.255 62.100 0.553 0.000 0.941 163 T CB -0.178 69.010 68.868 0.534 0.000 1.026 163 T HN 0.317 nan 8.240 nan 0.000 0.533 164 Y N 3.022 123.409 120.300 0.145 0.000 2.338 164 Y HA 0.508 5.058 4.550 0.000 0.000 0.333 164 Y C -2.986 172.549 175.900 -0.607 0.000 0.968 164 Y CA -3.199 54.785 58.100 -0.193 0.000 1.123 164 Y CB 2.273 40.690 38.460 -0.072 0.000 1.165 164 Y HN -0.088 nan 8.280 nan 0.000 0.452 165 P HA 0.183 nan 4.420 nan 0.000 0.273 165 P C -0.692 175.914 177.300 -1.157 0.000 1.428 165 P CA 0.269 62.391 63.100 -1.629 0.000 0.995 165 P CB 0.681 31.611 31.700 -1.283 0.000 1.286 166 N N 1.123 119.395 118.700 -0.714 0.000 2.331 166 N HA -0.101 4.639 4.740 0.000 0.000 0.180 166 N C 0.593 175.946 175.510 -0.262 0.000 1.019 166 N CA 0.832 53.656 53.050 -0.376 0.000 0.881 166 N CB -0.206 38.144 38.487 -0.228 0.000 0.972 166 N HN 0.419 nan 8.380 nan 0.000 0.435 167 D N 0.555 120.799 120.400 -0.260 0.000 2.338 167 D HA 0.030 4.670 4.640 0.000 0.000 0.255 167 D C 0.402 176.610 176.300 -0.153 0.000 1.237 167 D CA -0.000 53.912 54.000 -0.147 0.000 0.883 167 D CB 0.733 41.476 40.800 -0.094 0.000 1.087 167 D HN 0.034 nan 8.370 nan 0.000 0.485 168 E N 1.201 121.338 120.200 -0.105 0.000 2.130 168 E HA -0.156 4.194 4.350 0.000 0.000 0.196 168 E C 1.323 177.882 176.600 -0.069 0.000 0.998 168 E CA 1.740 58.088 56.400 -0.087 0.000 0.806 168 E CB 0.013 29.685 29.700 -0.047 0.000 0.738 168 E HN 0.592 nan 8.360 nan 0.000 0.459 169 T N -2.786 111.742 114.554 -0.044 0.000 3.248 169 T HA 0.197 4.547 4.350 0.000 0.000 0.271 169 T C 0.373 175.063 174.700 -0.016 0.000 1.005 169 T CA -0.395 61.693 62.100 -0.021 0.000 0.902 169 T CB 0.280 69.148 68.868 0.000 0.000 1.102 169 T HN -0.091 nan 8.240 nan 0.000 0.548 170 T N 1.190 115.723 114.554 -0.035 0.000 2.913 170 T HA 0.207 4.557 4.350 0.000 0.000 0.297 170 T C 0.763 175.455 174.700 -0.014 0.000 1.029 170 T CA -0.150 61.934 62.100 -0.027 0.000 1.104 170 T CB 0.896 69.758 68.868 -0.010 0.000 0.964 170 T HN 0.425 nan 8.240 nan 0.000 0.532 171 E N 1.975 122.162 120.200 -0.022 0.000 2.481 171 E HA 0.131 4.481 4.350 0.000 0.000 0.198 171 E C 0.407 176.995 176.600 -0.021 0.000 1.027 171 E CA -0.194 56.198 56.400 -0.013 0.000 0.900 171 E CB 0.473 30.165 29.700 -0.013 0.000 0.993 171 E HN 0.427 nan 8.360 nan 0.000 0.482 172 R N 1.088 121.559 120.500 -0.049 0.000 2.490 172 R HA 0.198 4.538 4.340 0.000 0.000 0.280 172 R C -0.298 176.010 176.300 0.012 0.000 1.077 172 R CA -0.153 55.871 56.100 -0.127 0.000 1.065 172 R CB 1.331 31.370 30.300 -0.434 0.000 1.003 172 R HN -0.100 nan 8.270 nan 0.000 0.470 173 V N 4.804 124.713 119.914 -0.007 0.000 2.432 173 V HA 0.237 4.357 4.120 0.000 0.000 0.275 173 V C -0.054 176.066 176.094 0.042 0.000 1.043 173 V CA -0.174 62.177 62.300 0.085 0.000 0.925 173 V CB 0.445 32.308 31.823 0.066 0.000 0.985 173 V HN 0.451 nan 8.190 nan 0.000 0.466 174 F N 4.845 124.826 119.950 0.051 0.000 2.403 174 F HA 0.592 5.119 4.527 0.000 0.000 0.326 174 F C -1.673 174.143 175.800 0.026 0.000 1.081 174 F CA -2.365 55.682 58.000 0.078 0.000 1.041 174 F CB 0.719 39.748 39.000 0.049 0.000 1.234 174 F HN 0.331 nan 8.300 nan 0.000 0.503 175 P HA 0.036 nan 4.420 nan 0.000 0.269 175 P C -1.682 175.628 177.300 0.016 0.000 1.215 175 P CA 0.111 63.259 63.100 0.079 0.000 0.780 175 P CB 0.295 31.672 31.700 -0.538 0.000 0.898 176 Y N 1.578 121.800 120.300 -0.129 0.000 2.373 176 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 176 Y C -0.669 175.248 175.900 0.028 0.000 0.979 176 Y CA -0.739 57.208 58.100 -0.254 0.000 1.080 176 Y CB 1.061 39.034 38.460 -0.813 0.000 1.190 176 Y HN 0.194 nan 8.280 nan 0.000 0.446 177 I N 6.107 126.479 120.570 -0.331 0.000 2.315 177 I HA 0.418 4.588 4.170 0.000 0.000 0.291 177 I C -0.304 175.638 176.117 -0.291 0.000 1.006 177 I CA -0.256 60.932 61.300 -0.185 0.000 1.265 177 I CB 1.035 38.953 38.000 -0.138 0.000 1.387 177 I HN 0.671 nan 8.210 nan 0.000 0.475 178 S N 5.890 121.572 115.700 -0.030 0.000 2.667 178 S HA 0.850 5.320 4.470 0.000 0.000 0.292 178 S C -0.628 173.977 174.600 0.008 0.000 1.126 178 S CA -0.759 57.480 58.200 0.065 0.000 0.881 178 S CB 2.151 65.548 63.200 0.328 0.000 1.132 178 S HN 0.415 nan 8.310 nan 0.000 0.492 179 V N -1.112 118.820 119.914 0.030 0.000 2.769 179 V HA 0.848 4.968 4.120 0.000 0.000 0.312 179 V C -0.592 175.549 176.094 0.077 0.000 1.061 179 V CA -0.831 61.447 62.300 -0.037 0.000 0.931 179 V CB 1.380 33.188 31.823 -0.025 0.000 1.010 179 V HN 1.133 nan 8.190 nan 0.000 0.433 180 M N 3.937 123.570 119.600 0.055 0.000 2.271 180 M HA 0.738 5.218 4.480 0.000 0.000 0.285 180 M C -2.191 174.263 176.300 0.257 0.000 1.059 180 M CA -0.408 55.035 55.300 0.238 0.000 0.940 180 M CB 2.183 35.090 32.600 0.513 0.000 1.636 180 M HN 0.636 nan 8.290 nan 0.000 0.460 181 V N 4.507 124.546 119.914 0.209 0.000 2.459 181 V HA 0.639 4.759 4.120 0.000 0.000 0.295 181 V C -0.614 175.547 176.094 0.111 0.000 1.029 181 V CA -0.626 61.793 62.300 0.199 0.000 0.874 181 V CB 1.927 33.837 31.823 0.145 0.000 0.985 181 V HN 0.876 nan 8.190 nan 0.000 0.438 182 N N 2.985 121.727 118.700 0.071 0.000 2.264 182 N HA 0.346 5.086 4.740 0.000 0.000 0.288 182 N C -0.238 175.189 175.510 -0.138 0.000 1.094 182 N CA -0.554 52.389 53.050 -0.179 0.000 0.817 182 N CB 2.084 40.124 38.487 -0.745 0.000 1.604 182 N HN 0.673 nan 8.380 nan 0.000 0.473 183 N N 1.857 120.432 118.700 -0.207 0.000 2.234 183 N HA 0.227 4.967 4.740 0.000 0.000 0.227 183 N C 0.883 176.014 175.510 -0.631 0.000 1.151 183 N CA 0.462 53.375 53.050 -0.228 0.000 0.865 183 N CB 0.223 38.673 38.487 -0.063 0.000 1.066 183 N HN 0.776 nan 8.380 nan 0.000 0.515 184 G N 0.029 108.384 108.800 -0.743 0.000 2.258 184 G HA2 -0.354 3.606 3.960 0.000 0.000 0.233 184 G HA3 -0.354 3.606 3.960 0.000 0.000 0.233 184 G C 1.021 175.749 174.900 -0.287 0.000 1.006 184 G CA 0.526 45.218 45.100 -0.679 0.000 0.620 184 G HN 0.713 nan 8.290 nan 0.000 0.511 185 S N -0.086 115.482 115.700 -0.220 0.000 2.496 185 S HA 0.507 4.977 4.470 0.000 0.000 0.224 185 S C 1.057 175.601 174.600 -0.092 0.000 0.996 185 S CA 0.283 58.414 58.200 -0.116 0.000 0.927 185 S CB 0.111 63.262 63.200 -0.081 0.000 0.774 185 S HN 0.563 nan 8.310 nan 0.000 0.524 186 L N 1.673 122.820 121.223 -0.127 0.000 2.343 186 L HA 0.563 4.903 4.340 0.000 0.000 0.275 186 L C 0.169 177.023 176.870 -0.027 0.000 1.056 186 L CA -0.581 54.218 54.840 -0.068 0.000 0.804 186 L CB 1.630 43.650 42.059 -0.064 0.000 1.203 186 L HN 0.114 nan 8.230 nan 0.000 0.440 187 S N 1.193 116.923 115.700 0.050 0.000 2.449 187 S HA 0.313 4.783 4.470 0.000 0.000 0.310 187 S C -0.830 173.892 174.600 0.204 0.000 1.096 187 S CA -0.522 57.752 58.200 0.123 0.000 1.095 187 S CB 0.523 63.776 63.200 0.088 0.000 1.007 187 S HN 0.373 nan 8.310 nan 0.000 0.474 188 Y N 4.387 124.808 120.300 0.201 0.000 2.537 188 Y HA 0.229 4.779 4.550 0.000 0.000 0.339 188 Y C 0.218 176.200 175.900 0.137 0.000 1.066 188 Y CA -0.078 58.150 58.100 0.212 0.000 1.357 188 Y CB 0.417 39.049 38.460 0.286 0.000 1.175 188 Y HN 0.595 nan 8.280 nan 0.000 0.525 189 D N 4.975 125.142 120.400 -0.389 0.000 2.441 189 D HA 0.033 4.673 4.640 0.000 0.000 0.221 189 D C 0.816 176.816 176.300 -0.500 0.000 1.156 189 D CA 0.083 53.920 54.000 -0.270 0.000 0.896 189 D CB 0.134 40.874 40.800 -0.099 0.000 1.028 189 D HN 0.890 nan 8.370 nan 0.000 0.509 190 H N 2.113 120.974 119.070 -0.349 0.000 2.387 190 H HA -0.158 4.398 4.556 0.000 0.000 0.299 190 H C 1.924 177.176 175.328 -0.127 0.000 1.090 190 H CA 2.365 58.295 56.048 -0.195 0.000 1.332 190 H CB 0.443 30.213 29.762 0.014 0.000 1.386 190 H HN 0.363 nan 8.280 nan 0.000 0.516 191 S N -0.499 115.192 115.700 -0.015 0.000 2.442 191 S HA -0.093 4.377 4.470 0.000 0.000 0.236 191 S C 1.412 175.956 174.600 -0.092 0.000 1.007 191 S CA 0.977 59.163 58.200 -0.023 0.000 0.965 191 S CB 0.027 63.242 63.200 0.025 0.000 0.773 191 S HN 0.315 nan 8.310 nan 0.000 0.504 192 K N 1.009 121.336 120.400 -0.123 0.000 2.455 192 K HA 0.183 4.503 4.320 0.000 0.000 0.206 192 K C -0.465 176.036 176.600 -0.164 0.000 1.027 192 K CA 0.189 56.423 56.287 -0.088 0.000 1.113 192 K CB 0.006 32.543 32.500 0.061 0.000 0.850 192 K HN 0.339 nan 8.250 nan 0.000 0.503 193 D N 0.789 121.052 120.400 -0.228 0.000 2.882 193 D HA -0.190 4.450 4.640 0.000 0.000 0.229 193 D C 0.761 176.979 176.300 -0.138 0.000 1.167 193 D CA 1.278 55.210 54.000 -0.113 0.000 0.759 193 D CB -1.343 39.527 40.800 0.116 0.000 1.088 193 D HN 0.531 nan 8.370 nan 0.000 0.425 194 G N 0.467 108.988 108.800 -0.464 0.000 2.187 194 G HA2 -0.462 3.498 3.960 0.000 0.000 0.261 194 G HA3 -0.462 3.498 3.960 0.000 0.000 0.261 194 G C 0.991 175.838 174.900 -0.089 0.000 1.000 194 G CA 1.044 45.927 45.100 -0.362 0.000 0.718 194 G HN 0.574 nan 8.290 nan 0.000 0.519 195 R N -0.871 119.488 120.500 -0.235 0.000 2.105 195 R HA -0.102 4.238 4.340 0.000 0.000 0.239 195 R C 1.914 177.933 176.300 -0.469 0.000 1.135 195 R CA 1.999 57.828 56.100 -0.452 0.000 0.967 195 R CB -0.243 29.571 30.300 -0.811 0.000 0.861 195 R HN 0.644 nan 8.270 nan 0.000 0.442 196 W N -0.487 120.812 121.300 -0.002 0.000 3.256 196 W HA 0.074 4.734 4.660 0.000 0.000 0.269 196 W C 1.208 177.741 176.519 0.022 0.000 1.310 196 W CA 0.495 57.842 57.345 0.003 0.000 1.673 196 W CB 0.546 29.995 29.460 -0.019 0.000 1.115 196 W HN 0.152 nan 8.180 nan 0.000 0.686 197 T N -3.292 111.372 114.554 0.184 0.000 3.043 197 T HA 0.073 4.423 4.350 0.000 0.000 0.272 197 T C 0.431 175.248 174.700 0.195 0.000 0.990 197 T CA -0.441 61.767 62.100 0.180 0.000 0.897 197 T CB -0.268 68.723 68.868 0.206 0.000 1.111 197 T HN 0.183 nan 8.240 nan 0.000 0.529 198 E N 1.324 121.630 120.200 0.176 0.000 2.373 198 E HA 0.381 4.731 4.350 0.000 0.000 0.263 198 E C 0.366 177.045 176.600 0.132 0.000 1.073 198 E CA -0.760 55.757 56.400 0.195 0.000 0.894 198 E CB 1.070 30.891 29.700 0.202 0.000 1.008 198 E HN 0.219 nan 8.360 nan 0.000 0.420 199 L N 0.798 122.098 121.223 0.129 0.000 2.298 199 L HA 0.357 4.697 4.340 0.000 0.000 0.209 199 L C 0.754 177.676 176.870 0.088 0.000 1.084 199 L CA 0.623 55.523 54.840 0.100 0.000 0.816 199 L CB 0.092 42.209 42.059 0.095 0.000 0.967 199 L HN 0.767 nan 8.230 nan 0.000 0.460 200 A N -1.028 121.847 122.820 0.091 0.000 2.549 200 A HA 0.687 5.007 4.320 0.000 0.000 0.291 200 A C -0.866 176.759 177.584 0.069 0.000 1.034 200 A CA 0.126 52.207 52.037 0.073 0.000 0.655 200 A CB 0.688 19.714 19.000 0.044 0.000 1.299 200 A HN 0.087 nan 8.150 nan 0.000 0.427 201 G N -1.605 107.213 108.800 0.030 0.000 2.495 201 G HA2 0.782 4.742 3.960 0.000 0.000 0.294 201 G HA3 0.782 4.742 3.960 0.000 0.000 0.294 201 G C -0.720 173.985 174.900 -0.325 0.000 1.397 201 G CA 0.370 45.368 45.100 -0.171 0.000 0.790 201 G HN 2.678 nan 8.290 nan 0.000 0.486 202 c N -1.541 116.571 118.600 -0.814 0.000 3.239 202 c HA 0.822 5.393 4.570 0.000 0.000 0.329 202 c C 0.132 173.805 174.090 -0.696 0.000 1.252 202 c CA -0.565 55.461 56.329 -0.504 0.000 1.323 202 c CB 0.999 43.383 42.510 -0.210 0.000 1.663 202 c HN 0.989 nan 8.230 nan 0.000 0.487 203 T N 2.584 117.012 114.554 -0.209 0.000 2.901 203 T HA 0.586 4.936 4.350 0.000 0.000 0.301 203 T C 0.236 174.913 174.700 -0.040 0.000 1.012 203 T CA 0.680 62.745 62.100 -0.057 0.000 1.135 203 T CB 0.819 69.721 68.868 0.057 0.000 0.936 203 T HN 1.649 nan 8.240 nan 0.000 0.539 204 A N 2.347 125.171 122.820 0.007 0.000 2.459 204 A HA 0.520 4.840 4.320 0.000 0.000 0.296 204 A C -0.800 176.807 177.584 0.038 0.000 1.039 204 A CA -0.818 51.282 52.037 0.105 0.000 0.698 204 A CB 1.336 20.492 19.000 0.260 0.000 1.261 204 A HN 0.666 nan 8.150 nan 0.000 0.405 205 D N 2.483 122.917 120.400 0.056 0.000 2.563 205 D HA 0.354 4.994 4.640 0.000 0.000 0.222 205 D C 0.374 176.704 176.300 0.051 0.000 1.145 205 D CA -0.330 53.658 54.000 -0.020 0.000 1.001 205 D CB -0.463 40.350 40.800 0.020 0.000 1.049 205 D HN 0.420 nan 8.370 nan 0.000 0.515 206 F N 0.637 120.658 119.950 0.119 0.000 2.720 206 F HA 0.398 4.925 4.527 0.000 0.000 0.301 206 F C 0.940 176.790 175.800 0.083 0.000 1.103 206 F CA -0.936 57.151 58.000 0.145 0.000 1.291 206 F CB -0.035 39.183 39.000 0.362 0.000 1.086 206 F HN -0.066 nan 8.300 nan 0.000 0.592 207 R N 1.932 122.408 120.500 -0.039 0.000 2.390 207 R HA 0.159 4.499 4.340 0.000 0.000 0.291 207 R C -0.082 176.187 176.300 -0.053 0.000 1.070 207 R CA -0.129 55.967 56.100 -0.007 0.000 1.014 207 R CB 0.178 30.357 30.300 -0.202 0.000 1.007 207 R HN 0.238 nan 8.270 nan 0.000 0.466 208 N N 2.183 120.863 118.700 -0.034 0.000 2.725 208 N HA -0.176 4.564 4.740 0.000 0.000 0.251 208 N C -1.247 174.192 175.510 -0.118 0.000 1.031 208 N CA 0.900 53.910 53.050 -0.066 0.000 0.720 208 N CB -0.529 37.916 38.487 -0.070 0.000 0.930 208 N HN 0.537 nan 8.380 nan 0.000 0.543 209 R N 0.231 120.626 120.500 -0.174 0.000 2.459 209 R HA 0.214 4.554 4.340 0.000 0.000 0.281 209 R C 0.800 176.863 176.300 -0.394 0.000 1.050 209 R CA -0.478 55.422 56.100 -0.333 0.000 1.055 209 R CB 0.523 30.559 30.300 -0.440 0.000 1.045 209 R HN 0.019 nan 8.270 nan 0.000 0.495 210 D N 1.057 121.189 120.400 -0.446 0.000 2.349 210 D HA -0.002 4.638 4.640 0.000 0.000 0.224 210 D C 0.388 176.580 176.300 -0.180 0.000 1.029 210 D CA 0.844 54.702 54.000 -0.238 0.000 0.879 210 D CB 0.220 40.965 40.800 -0.091 0.000 0.906 210 D HN 0.510 nan 8.370 nan 0.000 0.528 211 H N -2.001 117.024 119.070 -0.074 0.000 2.960 211 H HA 0.341 4.897 4.556 0.000 0.000 0.338 211 H C -0.681 174.574 175.328 -0.123 0.000 1.261 211 H CA -0.889 55.114 56.048 -0.076 0.000 1.136 211 H CB 0.645 30.375 29.762 -0.054 0.000 1.875 211 H HN -0.318 nan 8.280 nan 0.000 0.550 212 D N 1.946 122.373 120.400 0.044 0.000 2.472 212 D HA 0.141 4.781 4.640 0.000 0.000 0.237 212 D C 0.284 176.407 176.300 -0.295 0.000 1.141 212 D CA 0.637 54.511 54.000 -0.209 0.000 0.875 212 D CB 0.949 41.517 40.800 -0.387 0.000 1.192 212 D HN 0.591 nan 8.370 nan 0.000 0.450 213 T N -0.683 113.489 114.554 -0.637 0.000 2.824 213 T HA 0.685 5.035 4.350 0.000 0.000 0.282 213 T C -0.529 173.608 174.700 -0.938 0.000 0.993 213 T CA -0.841 60.894 62.100 -0.608 0.000 0.967 213 T CB 0.498 68.959 68.868 -0.677 0.000 0.960 213 T HN 0.120 nan 8.240 nan 0.000 0.441 214 F N 1.376 121.224 119.950 -0.170 0.000 2.593 214 F HA 0.809 5.336 4.527 0.000 0.000 0.320 214 F C -0.433 175.631 175.800 0.441 0.000 1.060 214 F CA -1.417 56.648 58.000 0.109 0.000 0.940 214 F CB 2.095 41.126 39.000 0.051 0.000 1.268 214 F HN 0.614 nan 8.300 nan 0.000 0.475 215 L N 1.536 123.185 121.223 0.710 0.000 2.388 215 L HA 0.947 5.287 4.340 0.000 0.000 0.264 215 L C -1.398 175.605 176.870 0.223 0.000 0.998 215 L CA -0.508 54.605 54.840 0.455 0.000 0.817 215 L CB 1.944 44.148 42.059 0.241 0.000 1.338 215 L HN 0.776 nan 8.230 nan 0.000 0.414 216 A N 3.977 126.708 122.820 -0.148 0.000 2.356 216 A HA 0.784 5.104 4.320 0.000 0.000 0.310 216 A C -1.606 175.859 177.584 -0.200 0.000 1.075 216 A CA -0.503 51.300 52.037 -0.391 0.000 0.746 216 A CB 1.781 20.000 19.000 -1.303 0.000 1.221 216 A HN 0.422 nan 8.150 nan 0.000 0.443 217 V N 2.843 122.757 119.914 -0.001 0.000 2.407 217 V HA 0.552 4.672 4.120 0.000 0.000 0.291 217 V C 0.150 176.312 176.094 0.113 0.000 1.018 217 V CA -0.533 61.806 62.300 0.066 0.000 0.842 217 V CB 1.382 33.319 31.823 0.190 0.000 0.996 217 V HN 0.929 nan 8.190 nan 0.000 0.426 218 R N 3.623 124.099 120.500 -0.042 0.000 2.445 218 R HA 0.568 4.908 4.340 0.000 0.000 0.308 218 R C -2.028 174.110 176.300 -0.269 0.000 0.961 218 R CA -0.637 55.383 56.100 -0.133 0.000 0.862 218 R CB 1.554 31.769 30.300 -0.141 0.000 1.144 218 R HN 0.688 nan 8.270 nan 0.000 0.447 219 Y N 2.418 122.248 120.300 -0.784 0.000 2.322 219 Y HA 0.408 4.958 4.550 0.000 0.000 0.324 219 Y C -1.544 173.950 175.900 -0.676 0.000 1.027 219 Y CA -0.302 57.281 58.100 -0.863 0.000 1.179 219 Y CB 1.859 39.485 38.460 -1.390 0.000 1.136 219 Y HN 0.572 nan 8.280 nan 0.000 0.449 220 S N 6.235 121.456 115.700 -0.799 0.000 2.592 220 S HA 0.484 4.954 4.470 0.000 0.000 0.275 220 S C -0.970 173.349 174.600 -0.468 0.000 1.169 220 S CA -0.769 57.092 58.200 -0.565 0.000 0.958 220 S CB 0.687 63.692 63.200 -0.324 0.000 1.095 220 S HN 0.817 nan 8.310 nan 0.000 0.471 221 R N 2.845 123.150 120.500 -0.326 0.000 3.333 221 R HA -0.207 4.133 4.340 0.000 0.000 0.256 221 R C 1.067 177.259 176.300 -0.180 0.000 1.010 221 R CA 0.886 56.899 56.100 -0.146 0.000 0.680 221 R CB -2.284 27.941 30.300 -0.125 0.000 1.102 221 R HN 1.754 nan 8.270 nan 0.000 0.440 222 G N -0.080 108.536 108.800 -0.306 0.000 2.184 222 G HA2 -0.399 3.561 3.960 0.000 0.000 0.264 222 G HA3 -0.399 3.561 3.960 0.000 0.000 0.264 222 G C 0.165 175.024 174.900 -0.068 0.000 0.975 222 G CA 0.613 45.647 45.100 -0.110 0.000 0.642 222 G HN 0.475 nan 8.290 nan 0.000 0.536 223 R N 0.023 120.407 120.500 -0.194 0.000 2.207 223 R HA 0.572 4.912 4.340 0.000 0.000 0.334 223 R C -0.794 175.471 176.300 -0.057 0.000 1.013 223 R CA -0.795 55.245 56.100 -0.101 0.000 0.858 223 R CB 0.548 30.772 30.300 -0.127 0.000 1.094 223 R HN 0.238 nan 8.270 nan 0.000 0.457 224 L N 4.095 125.354 121.223 0.060 0.000 2.280 224 L HA 0.418 4.758 4.340 0.000 0.000 0.287 224 L C -1.130 175.740 176.870 0.000 0.000 1.023 224 L CA 0.192 55.083 54.840 0.085 0.000 0.819 224 L CB 1.972 44.110 42.059 0.132 0.000 1.212 224 L HN 0.521 nan 8.230 nan 0.000 0.420 225 T N 4.579 119.107 114.554 -0.044 0.000 2.812 225 T HA 0.636 4.986 4.350 0.000 0.000 0.282 225 T C -0.781 173.868 174.700 -0.085 0.000 0.990 225 T CA -0.447 61.611 62.100 -0.070 0.000 0.960 225 T CB 1.596 70.403 68.868 -0.102 0.000 0.948 225 T HN 0.306 nan 8.240 nan 0.000 0.438 226 V N 5.043 124.909 119.914 -0.079 0.000 2.448 226 V HA 0.605 4.725 4.120 0.000 0.000 0.295 226 V C -0.221 175.817 176.094 -0.092 0.000 1.025 226 V CA -0.680 61.565 62.300 -0.092 0.000 0.859 226 V CB 1.459 33.236 31.823 -0.077 0.000 0.988 226 V HN 0.836 nan 8.190 nan 0.000 0.431 227 M N 3.562 123.083 119.600 -0.130 0.000 2.619 227 M HA 0.612 5.092 4.480 0.000 0.000 0.297 227 M C -0.290 176.097 176.300 0.145 0.000 1.229 227 M CA -0.490 54.791 55.300 -0.033 0.000 0.860 227 M CB 2.822 35.355 32.600 -0.111 0.000 1.741 227 M HN 0.733 nan 8.290 nan 0.000 0.462 228 T N -2.585 112.162 114.554 0.321 0.000 2.932 228 T HA 0.577 4.927 4.350 0.000 0.000 0.289 228 T C -1.167 173.814 174.700 0.468 0.000 1.039 228 T CA -0.637 61.719 62.100 0.426 0.000 1.024 228 T CB 2.160 71.200 68.868 0.286 0.000 1.090 228 T HN 0.645 nan 8.240 nan 0.000 0.496 229 D N 1.702 122.299 120.400 0.329 0.000 2.363 229 D HA 0.314 4.954 4.640 0.000 0.000 0.258 229 D C 0.126 176.501 176.300 0.124 0.000 1.259 229 D CA -0.559 53.455 54.000 0.024 0.000 0.921 229 D CB 0.219 40.722 40.800 -0.496 0.000 1.201 229 D HN 0.582 nan 8.370 nan 0.000 0.524 230 L N 1.443 122.742 121.223 0.127 0.000 2.858 230 L HA 0.331 4.671 4.340 0.000 0.000 0.251 230 L C 1.157 178.181 176.870 0.256 0.000 1.149 230 L CA -0.086 54.863 54.840 0.182 0.000 0.955 230 L CB 0.723 42.908 42.059 0.211 0.000 1.289 230 L HN 0.059 nan 8.230 nan 0.000 0.542 231 E N -0.215 120.022 120.200 0.063 0.000 2.562 231 E HA 0.021 4.371 4.350 0.000 0.000 0.214 231 E C -0.197 176.133 176.600 -0.449 0.000 0.979 231 E CA 0.113 56.478 56.400 -0.059 0.000 1.002 231 E CB 0.494 30.176 29.700 -0.030 0.000 1.048 231 E HN 0.173 nan 8.360 nan 0.000 0.488 232 D N 1.147 121.230 120.400 -0.528 0.000 2.981 232 D HA -0.177 4.463 4.640 0.000 0.000 0.223 232 D C 0.142 176.265 176.300 -0.294 0.000 1.151 232 D CA 0.844 54.536 54.000 -0.513 0.000 0.827 232 D CB -1.010 39.285 40.800 -0.841 0.000 1.101 232 D HN 0.127 nan 8.370 nan 0.000 0.426 233 K N 0.232 120.492 120.400 -0.234 0.000 2.397 233 K HA 0.198 4.518 4.320 0.000 0.000 0.202 233 K C 0.431 176.912 176.600 -0.199 0.000 1.022 233 K CA -0.003 56.176 56.287 -0.181 0.000 1.141 233 K CB 0.060 32.478 32.500 -0.136 0.000 0.857 233 K HN 0.246 nan 8.250 nan 0.000 0.514 234 N N 2.759 121.306 118.700 -0.255 0.000 2.716 234 N HA -0.213 4.527 4.740 0.000 0.000 0.250 234 N C -0.998 174.295 175.510 -0.361 0.000 1.033 234 N CA 1.369 54.230 53.050 -0.314 0.000 0.727 234 N CB -1.064 37.286 38.487 -0.228 0.000 0.950 234 N HN 0.617 nan 8.380 nan 0.000 0.541 235 E N -1.292 118.654 120.200 -0.422 0.000 2.390 235 E HA 0.426 4.776 4.350 0.000 0.000 0.280 235 E C -1.398 174.970 176.600 -0.387 0.000 0.992 235 E CA -0.961 55.219 56.400 -0.367 0.000 0.790 235 E CB 0.742 30.345 29.700 -0.163 0.000 1.248 235 E HN 0.159 nan 8.360 nan 0.000 0.447 236 W N 1.948 123.210 121.300 -0.064 0.000 2.351 236 W HA 0.396 5.056 4.660 0.000 0.000 0.311 236 W C 0.295 176.797 176.519 -0.028 0.000 1.168 236 W CA -0.651 56.663 57.345 -0.051 0.000 1.200 236 W CB 1.464 30.883 29.460 -0.068 0.000 1.221 236 W HN 0.353 nan 8.180 nan 0.000 0.519 237 K N 3.281 123.841 120.400 0.267 0.000 2.182 237 K HA 0.268 4.588 4.320 0.000 0.000 0.262 237 K C 0.037 176.715 176.600 0.130 0.000 0.957 237 K CA -0.585 55.794 56.287 0.152 0.000 0.842 237 K CB 0.662 33.229 32.500 0.112 0.000 1.099 237 K HN 0.545 nan 8.250 nan 0.000 0.438 238 N N 2.209 120.955 118.700 0.076 0.000 2.345 238 N HA -0.121 4.619 4.740 0.000 0.000 0.243 238 N C 0.088 175.614 175.510 0.026 0.000 1.246 238 N CA -0.155 52.918 53.050 0.038 0.000 0.863 238 N CB 0.615 39.116 38.487 0.023 0.000 1.096 238 N HN 0.616 nan 8.380 nan 0.000 0.446 239 c N 1.888 120.487 118.600 -0.002 0.000 3.193 239 c HA 0.391 4.961 4.570 0.000 0.000 0.411 239 c C -0.842 173.220 174.090 -0.047 0.000 1.682 239 c CA -0.078 56.233 56.329 -0.029 0.000 2.131 239 c CB -0.158 42.334 42.510 -0.031 0.000 2.471 239 c HN 0.678 nan 8.230 nan 0.000 0.546 240 I N 2.226 122.769 120.570 -0.044 0.000 2.533 240 I HA 0.512 4.682 4.170 0.000 0.000 0.290 240 I C -1.714 174.386 176.117 -0.028 0.000 1.056 240 I CA 0.062 61.340 61.300 -0.036 0.000 1.057 240 I CB 1.796 39.770 38.000 -0.043 0.000 1.240 240 I HN 0.283 nan 8.210 nan 0.000 0.423 241 D N 7.433 127.825 120.400 -0.014 0.000 2.616 241 D HA 0.518 5.158 4.640 0.000 0.000 0.238 241 D C -1.318 174.984 176.300 0.004 0.000 1.354 241 D CA -0.151 53.841 54.000 -0.013 0.000 0.970 241 D CB 1.569 42.357 40.800 -0.020 0.000 1.369 241 D HN 0.458 nan 8.370 nan 0.000 0.585 242 I N -0.142 120.436 120.570 0.013 0.000 2.769 242 I HA 0.704 4.874 4.170 0.000 0.000 0.298 242 I C 0.004 176.140 176.117 0.033 0.000 1.128 242 I CA -0.804 60.515 61.300 0.031 0.000 1.031 242 I CB 2.277 40.308 38.000 0.052 0.000 1.235 242 I HN 0.151 nan 8.210 nan 0.000 0.423 243 T N -0.445 114.129 114.554 0.034 0.000 2.938 243 T HA 0.703 5.053 4.350 0.000 0.000 0.285 243 T C 0.805 175.537 174.700 0.053 0.000 1.028 243 T CA -0.285 61.832 62.100 0.028 0.000 1.005 243 T CB 1.271 70.143 68.868 0.006 0.000 1.157 243 T HN 1.812 nan 8.240 nan 0.000 0.550 244 G N -0.257 108.572 108.800 0.049 0.000 2.176 244 G HA2 -0.170 3.790 3.960 0.000 0.000 0.252 244 G HA3 -0.170 3.790 3.960 0.000 0.000 0.252 244 G C -0.085 174.881 174.900 0.111 0.000 1.024 244 G CA -0.045 45.096 45.100 0.067 0.000 0.755 244 G HN 1.073 nan 8.290 nan 0.000 0.507 245 V N 0.388 120.392 119.914 0.151 0.000 2.406 245 V HA 0.535 4.655 4.120 0.000 0.000 0.272 245 V C 0.738 177.013 176.094 0.302 0.000 1.043 245 V CA -0.404 62.031 62.300 0.225 0.000 0.915 245 V CB 1.165 33.155 31.823 0.279 0.000 0.988 245 V HN 0.405 nan 8.190 nan 0.000 0.466 246 R N 5.205 125.835 120.500 0.215 0.000 2.310 246 R HA 0.686 5.026 4.340 0.000 0.000 0.324 246 R C -1.362 175.042 176.300 0.174 0.000 0.955 246 R CA -0.571 55.648 56.100 0.200 0.000 0.830 246 R CB 1.260 31.616 30.300 0.093 0.000 1.154 246 R HN 0.388 nan 8.270 nan 0.000 0.458 247 L N 4.729 126.094 121.223 0.237 0.000 2.410 247 L HA 0.556 4.896 4.340 0.000 0.000 0.270 247 L C -2.239 174.722 176.870 0.151 0.000 0.983 247 L CA -2.649 52.265 54.840 0.122 0.000 0.822 247 L CB 1.852 43.873 42.059 -0.064 0.000 1.285 247 L HN 0.470 nan 8.230 nan 0.000 0.409 248 P HA 0.264 nan 4.420 nan 0.000 0.274 248 P C -0.450 176.843 177.300 -0.012 0.000 1.246 248 P CA -0.295 62.750 63.100 -0.092 0.000 0.795 248 P CB 0.464 31.951 31.700 -0.355 0.000 1.006 249 T N -3.797 110.842 114.554 0.142 0.000 2.788 249 T HA 0.459 4.809 4.350 0.000 0.000 0.287 249 T C 1.144 175.738 174.700 -0.177 0.000 1.007 249 T CA 0.260 62.419 62.100 0.100 0.000 1.005 249 T CB -0.012 69.014 68.868 0.263 0.000 1.012 249 T HN 0.818 nan 8.240 nan 0.000 0.530 250 G N -0.517 107.940 108.800 -0.572 0.000 2.141 250 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 250 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 250 G C -0.137 174.396 174.900 -0.612 0.000 0.982 250 G CA -0.034 44.510 45.100 -0.927 0.000 0.662 250 G HN 0.714 nan 8.290 nan 0.000 0.527 251 Y N -0.473 119.312 120.300 -0.858 0.000 2.408 251 Y HA 0.694 5.244 4.550 0.000 0.000 0.324 251 Y C 0.664 175.908 175.900 -1.092 0.000 1.302 251 Y CA -1.867 55.618 58.100 -1.025 0.000 1.384 251 Y CB 0.483 38.078 38.460 -1.442 0.000 1.367 251 Y HN 0.139 nan 8.280 nan 0.000 0.525 252 Y N 0.002 119.996 120.300 -0.511 0.000 2.377 252 Y HA 0.378 4.928 4.550 0.000 0.000 0.339 252 Y C -0.767 175.053 175.900 -0.134 0.000 1.011 252 Y CA -1.036 56.896 58.100 -0.279 0.000 1.093 252 Y CB 0.756 39.169 38.460 -0.079 0.000 1.201 252 Y HN 0.223 nan 8.280 nan 0.000 0.455 253 F N 1.613 121.705 119.950 0.238 0.000 2.471 253 F HA 0.547 5.074 4.527 0.000 0.000 0.353 253 F C 0.901 176.828 175.800 0.212 0.000 1.113 253 F CA -0.093 58.037 58.000 0.218 0.000 1.262 253 F CB 0.662 39.730 39.000 0.114 0.000 1.146 253 F HN 0.553 nan 8.300 nan 0.000 0.578 254 G N 0.116 109.022 108.800 0.178 0.000 2.682 254 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 254 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 254 G C -2.222 172.551 174.900 -0.212 0.000 1.425 254 G CA -0.603 44.242 45.100 -0.425 0.000 0.807 254 G HN 0.857 nan 8.290 nan 0.000 0.482 255 A N -0.395 122.245 122.820 -0.300 0.000 2.486 255 A HA 0.952 5.272 4.320 0.000 0.000 0.300 255 A C -0.221 177.303 177.584 -0.100 0.000 1.048 255 A CA 0.166 52.117 52.037 -0.143 0.000 0.696 255 A CB 1.683 20.601 19.000 -0.137 0.000 1.278 255 A HN 2.212 nan 8.150 nan 0.000 0.405 256 S N 0.026 115.747 115.700 0.034 0.000 2.607 256 S HA 0.973 5.443 4.470 0.000 0.000 0.273 256 S C -0.515 174.125 174.600 0.068 0.000 1.148 256 S CA -0.129 58.144 58.200 0.123 0.000 0.833 256 S CB 1.637 65.038 63.200 0.334 0.000 1.130 256 S HN 2.500 nan 8.310 nan 0.000 0.470 257 A N -0.123 122.739 122.820 0.070 0.000 2.594 257 A HA 1.003 5.323 4.320 0.000 0.000 0.291 257 A C -0.222 177.379 177.584 0.028 0.000 1.105 257 A CA -0.466 51.548 52.037 -0.038 0.000 0.694 257 A CB 1.234 20.093 19.000 -0.235 0.000 1.291 257 A HN 1.943 nan 8.150 nan 0.000 0.410 258 G N -0.435 108.363 108.800 -0.005 0.000 2.659 258 G HA2 0.746 4.706 3.960 0.000 0.000 0.296 258 G HA3 0.746 4.706 3.960 0.000 0.000 0.296 258 G C -0.656 174.282 174.900 0.063 0.000 1.369 258 G CA 0.180 45.306 45.100 0.043 0.000 0.937 258 G HN 1.519 nan 8.290 nan 0.000 0.485 259 T N -1.551 113.052 114.554 0.083 0.000 2.916 259 T HA 0.849 5.199 4.350 0.000 0.000 0.292 259 T C 0.526 175.241 174.700 0.025 0.000 1.055 259 T CA 0.132 62.292 62.100 0.100 0.000 1.009 259 T CB 2.158 71.098 68.868 0.120 0.000 1.118 259 T HN 1.209 nan 8.240 nan 0.000 0.497 260 G N 0.355 109.154 108.800 -0.002 0.000 3.364 260 G HA2 0.347 4.307 3.960 0.000 0.000 0.191 260 G HA3 0.347 4.307 3.960 0.000 0.000 0.191 260 G C 0.147 175.018 174.900 -0.048 0.000 1.352 260 G CA -0.285 44.792 45.100 -0.039 0.000 0.758 260 G HN 0.620 nan 8.290 nan 0.000 0.730 261 D N 0.249 120.603 120.400 -0.076 0.000 2.264 261 D HA 0.053 4.693 4.640 0.000 0.000 0.208 261 D C 0.908 177.148 176.300 -0.099 0.000 0.966 261 D CA 0.726 54.678 54.000 -0.080 0.000 0.864 261 D CB 0.208 40.953 40.800 -0.091 0.000 0.933 261 D HN 0.039 nan 8.370 nan 0.000 0.499 262 L N -0.386 120.753 121.223 -0.140 0.000 2.319 262 L HA 0.404 4.744 4.340 0.000 0.000 0.267 262 L C 0.420 177.272 176.870 -0.029 0.000 1.011 262 L CA -0.590 54.173 54.840 -0.128 0.000 0.818 262 L CB 2.060 43.945 42.059 -0.289 0.000 1.316 262 L HN -0.151 nan 8.230 nan 0.000 0.432 263 S N -0.972 114.741 115.700 0.022 0.000 2.794 263 S HA 0.821 5.291 4.470 0.000 0.000 0.299 263 S C -1.673 172.958 174.600 0.052 0.000 1.179 263 S CA -0.771 57.468 58.200 0.066 0.000 0.838 263 S CB 2.892 66.108 63.200 0.026 0.000 1.206 263 S HN 0.610 nan 8.310 nan 0.000 0.523 264 D N -0.289 120.086 120.400 -0.042 0.000 2.783 264 D HA 0.329 4.969 4.640 0.000 0.000 0.253 264 D C -1.766 174.275 176.300 -0.432 0.000 1.206 264 D CA -0.500 53.331 54.000 -0.281 0.000 0.740 264 D CB 1.320 41.863 40.800 -0.429 0.000 1.313 264 D HN 0.554 nan 8.370 nan 0.000 0.427 265 N N 0.782 119.159 118.700 -0.538 0.000 2.475 265 N HA 0.134 4.874 4.740 0.000 0.000 0.267 265 N C -0.704 174.470 175.510 -0.561 0.000 1.169 265 N CA 0.377 53.098 53.050 -0.548 0.000 0.947 265 N CB 0.293 38.230 38.487 -0.917 0.000 1.061 265 N HN 0.245 nan 8.380 nan 0.000 0.466 266 H N 0.658 119.671 119.070 -0.094 0.000 2.718 266 H HA 0.304 4.860 4.556 0.000 0.000 0.295 266 H C -0.850 174.459 175.328 -0.031 0.000 1.051 266 H CA -0.624 55.413 56.048 -0.017 0.000 1.260 266 H CB 0.793 30.565 29.762 0.017 0.000 1.403 266 H HN 0.318 nan 8.280 nan 0.000 0.488 267 D N 2.867 123.304 120.400 0.062 0.000 2.248 267 D HA 0.280 4.920 4.640 0.000 0.000 0.246 267 D C 0.003 176.312 176.300 0.015 0.000 1.027 267 D CA -0.522 53.476 54.000 -0.002 0.000 0.853 267 D CB 2.039 42.775 40.800 -0.107 0.000 1.243 267 D HN 0.325 nan 8.370 nan 0.000 0.462 268 I N 2.876 123.420 120.570 -0.042 0.000 2.355 268 I HA 0.185 4.355 4.170 0.000 0.000 0.288 268 I C 1.039 177.094 176.117 -0.103 0.000 0.999 268 I CA -0.426 60.832 61.300 -0.070 0.000 1.163 268 I CB 1.456 39.371 38.000 -0.142 0.000 1.316 268 I HN 0.292 nan 8.210 nan 0.000 0.454 269 I N 3.877 124.376 120.570 -0.118 0.000 2.494 269 I HA -0.036 4.135 4.170 0.000 0.000 0.250 269 I C 0.946 177.120 176.117 0.095 0.000 1.112 269 I CA 0.938 62.179 61.300 -0.098 0.000 1.438 269 I CB 0.020 37.670 38.000 -0.584 0.000 1.111 269 I HN 0.710 nan 8.210 nan 0.000 0.431 270 S N -0.310 115.446 115.700 0.092 0.000 2.550 270 S HA 0.729 5.199 4.470 0.000 0.000 0.270 270 S C -0.859 173.812 174.600 0.118 0.000 1.145 270 S CA -0.879 57.412 58.200 0.151 0.000 0.852 270 S CB 1.626 64.960 63.200 0.224 0.000 1.119 270 S HN -0.005 nan 8.310 nan 0.000 0.465 271 M N 1.991 121.614 119.600 0.039 0.000 2.197 271 M HA 0.493 4.973 4.480 0.000 0.000 0.301 271 M C -1.068 175.278 176.300 0.077 0.000 0.987 271 M CA -0.358 54.975 55.300 0.055 0.000 0.921 271 M CB 2.368 34.943 32.600 -0.042 0.000 1.569 271 M HN 0.611 nan 8.290 nan 0.000 0.431 272 K N 3.506 123.966 120.400 0.099 0.000 2.450 272 K HA 0.542 4.862 4.320 0.000 0.000 0.257 272 K C -1.568 174.922 176.600 -0.182 0.000 0.953 272 K CA -0.639 55.616 56.287 -0.053 0.000 0.844 272 K CB 2.293 34.808 32.500 0.026 0.000 1.103 272 K HN 0.550 nan 8.250 nan 0.000 0.429 273 L N 5.229 126.272 121.223 -0.300 0.000 2.287 273 L HA 0.507 4.847 4.340 0.000 0.000 0.287 273 L C -1.436 175.238 176.870 -0.327 0.000 1.022 273 L CA -0.429 54.274 54.840 -0.228 0.000 0.814 273 L CB 0.396 42.338 42.059 -0.195 0.000 1.217 273 L HN 0.550 nan 8.230 nan 0.000 0.420 274 F N 2.975 122.949 119.950 0.039 0.000 2.458 274 F HA 0.375 4.902 4.527 0.000 0.000 0.336 274 F C 0.586 176.465 175.800 0.132 0.000 1.114 274 F CA -0.467 57.573 58.000 0.066 0.000 0.987 274 F CB 1.568 40.553 39.000 -0.024 0.000 1.130 274 F HN 0.454 nan 8.300 nan 0.000 0.458 275 Q N 3.803 123.786 119.800 0.304 0.000 2.286 275 Q HA 0.433 4.774 4.340 0.000 0.000 0.257 275 Q C -1.336 174.726 176.000 0.104 0.000 0.941 275 Q CA -0.414 55.522 55.803 0.222 0.000 0.912 275 Q CB 0.833 29.689 28.738 0.195 0.000 1.192 275 Q HN 0.685 nan 8.270 nan 0.000 0.410 276 L N 4.233 125.490 121.223 0.057 0.000 2.275 276 L HA 0.314 4.654 4.340 0.000 0.000 0.288 276 L C -0.284 176.527 176.870 -0.099 0.000 1.046 276 L CA -0.893 53.914 54.840 -0.055 0.000 0.805 276 L CB 1.248 43.279 42.059 -0.047 0.000 1.193 276 L HN 0.614 nan 8.230 nan 0.000 0.426 277 M N 4.842 124.328 119.600 -0.190 0.000 2.618 277 M HA 0.233 4.713 4.480 0.000 0.000 0.322 277 M C -0.541 175.697 176.300 -0.102 0.000 1.471 277 M CA 0.006 55.220 55.300 -0.145 0.000 1.450 277 M CB -0.321 32.170 32.600 -0.182 0.000 1.444 277 M HN 0.195 nan 8.290 nan 0.000 0.471 278 V N 3.254 123.121 119.914 -0.079 0.000 2.588 278 V HA 0.331 4.451 4.120 0.000 0.000 0.304 278 V C 0.260 176.271 176.094 -0.139 0.000 1.042 278 V CA -0.995 61.231 62.300 -0.124 0.000 0.877 278 V CB 2.516 34.247 31.823 -0.154 0.000 0.996 278 V HN 0.627 nan 8.190 nan 0.000 0.425 279 E N 3.945 124.033 120.200 -0.187 0.000 2.349 279 E HA 0.439 4.789 4.350 0.000 0.000 0.265 279 E C -1.001 175.392 176.600 -0.343 0.000 1.064 279 E CA -0.444 55.867 56.400 -0.148 0.000 0.886 279 E CB 1.092 30.738 29.700 -0.091 0.000 1.036 279 E HN 0.614 nan 8.360 nan 0.000 0.413 280 H N 0.204 119.267 119.070 -0.012 0.000 2.895 280 H HA 0.166 4.722 4.556 0.000 0.000 0.373 280 H C -0.162 175.191 175.328 0.041 0.000 1.174 280 H CA -0.641 55.426 56.048 0.031 0.000 1.144 280 H CB 2.101 31.887 29.762 0.041 0.000 1.793 280 H HN 0.566 nan 8.280 nan 0.000 0.551 281 T N -0.428 114.233 114.554 0.179 0.000 2.918 281 T HA 0.070 4.420 4.350 0.000 0.000 0.302 281 T C -1.823 172.954 174.700 0.129 0.000 1.045 281 T CA -1.337 60.833 62.100 0.117 0.000 1.114 281 T CB 1.071 69.994 68.868 0.091 0.000 0.965 281 T HN 0.251 nan 8.240 nan 0.000 0.540 282 P HA -0.028 nan 4.420 nan 0.000 0.222 282 P C 0.712 178.064 177.300 0.086 0.000 1.142 282 P CA 0.889 64.036 63.100 0.078 0.000 0.788 282 P CB 0.060 31.791 31.700 0.052 0.000 0.767 283 D N -1.478 118.973 120.400 0.085 0.000 2.333 283 D HA -0.042 4.598 4.640 0.000 0.000 0.208 283 D C 1.686 178.046 176.300 0.101 0.000 0.984 283 D CA 0.583 54.628 54.000 0.076 0.000 0.873 283 D CB 0.040 40.871 40.800 0.052 0.000 0.935 283 D HN 0.171 nan 8.370 nan 0.000 0.521 284 E N -0.223 120.073 120.200 0.160 0.000 2.190 284 E HA -0.022 4.328 4.350 0.000 0.000 0.191 284 E C 1.374 178.208 176.600 0.389 0.000 0.978 284 E CA 0.289 56.837 56.400 0.247 0.000 0.839 284 E CB 0.170 30.090 29.700 0.366 0.000 0.787 284 E HN 0.198 nan 8.360 nan 0.000 0.473 285 E N 1.118 121.491 120.200 0.288 0.000 2.482 285 E HA -0.102 4.248 4.350 0.000 0.000 0.196 285 E C 1.387 178.114 176.600 0.212 0.000 1.047 285 E CA 0.716 57.256 56.400 0.233 0.000 0.869 285 E CB 0.201 29.961 29.700 0.100 0.000 0.836 285 E HN 0.207 nan 8.360 nan 0.000 0.520 286 N N 0.694 119.503 118.700 0.182 0.000 2.325 286 N HA -0.028 4.712 4.740 0.000 0.000 0.182 286 N C 0.903 176.486 175.510 0.121 0.000 1.088 286 N CA -0.026 53.098 53.050 0.123 0.000 0.879 286 N CB -0.329 38.204 38.487 0.077 0.000 0.983 286 N HN 0.231 nan 8.380 nan 0.000 0.471 287 I N -1.276 119.374 120.570 0.134 0.000 2.882 287 I HA 0.242 4.412 4.170 0.000 0.000 0.286 287 I C -0.259 175.942 176.117 0.139 0.000 1.139 287 I CA -0.517 60.811 61.300 0.047 0.000 1.379 287 I CB 0.487 38.413 38.000 -0.124 0.000 1.410 287 I HN -0.279 nan 8.210 nan 0.000 0.594 288 D N 4.369 124.812 120.400 0.073 0.000 2.422 288 D HA 0.112 4.752 4.640 0.000 0.000 0.227 288 D C 0.267 176.650 176.300 0.138 0.000 1.190 288 D CA -0.236 53.843 54.000 0.132 0.000 0.905 288 D CB 0.207 41.054 40.800 0.078 0.000 1.034 288 D HN 0.612 nan 8.370 nan 0.000 0.507 289 W N 1.581 122.894 121.300 0.021 0.000 2.421 289 W HA -0.116 4.544 4.660 0.000 0.000 0.270 289 W C 2.512 179.047 176.519 0.026 0.000 1.233 289 W CA 1.317 58.677 57.345 0.025 0.000 1.226 289 W CB -0.611 28.866 29.460 0.028 0.000 1.121 289 W HN 0.464 nan 8.180 nan 0.000 0.579 290 T N -2.456 112.249 114.554 0.252 0.000 3.072 290 T HA -0.059 4.291 4.350 0.000 0.000 0.266 290 T C 1.409 176.154 174.700 0.075 0.000 1.127 290 T CA 0.893 63.090 62.100 0.162 0.000 1.107 290 T CB -0.148 68.849 68.868 0.214 0.000 0.910 290 T HN 0.131 nan 8.240 nan 0.000 0.513 291 K N 0.237 120.674 120.400 0.061 0.000 2.358 291 K HA 0.373 4.693 4.320 0.000 0.000 0.200 291 K C 0.121 176.722 176.600 0.003 0.000 1.030 291 K CA -0.286 56.020 56.287 0.032 0.000 1.097 291 K CB 0.309 32.827 32.500 0.030 0.000 0.862 291 K HN 0.424 nan 8.250 nan 0.000 0.534 292 I N 2.725 123.280 120.570 -0.026 0.000 2.826 292 I HA -0.113 4.057 4.170 0.000 0.000 0.295 292 I C 0.727 176.840 176.117 -0.008 0.000 1.213 292 I CA 0.490 61.760 61.300 -0.050 0.000 1.436 292 I CB 0.153 38.104 38.000 -0.082 0.000 1.348 292 I HN 0.168 nan 8.210 nan 0.000 0.570 293 E N 8.927 129.139 120.200 0.020 0.000 2.229 293 E HA 0.252 4.602 4.350 0.000 0.000 0.283 293 E C -2.283 174.365 176.600 0.078 0.000 1.030 293 E CA -1.949 54.492 56.400 0.069 0.000 0.836 293 E CB 0.938 30.678 29.700 0.067 0.000 1.068 293 E HN 0.240 nan 8.360 nan 0.000 0.401 294 P HA -0.039 nan 4.420 nan 0.000 0.263 294 P C -1.167 176.196 177.300 0.104 0.000 1.195 294 P CA 0.374 63.554 63.100 0.133 0.000 0.762 294 P CB 0.630 32.457 31.700 0.212 0.000 0.799 295 S N 1.855 117.618 115.700 0.105 0.000 2.587 295 S HA 0.705 5.175 4.470 0.000 0.000 0.269 295 S C -0.836 173.841 174.600 0.129 0.000 1.154 295 S CA -0.811 57.453 58.200 0.107 0.000 0.824 295 S CB 1.217 64.481 63.200 0.106 0.000 1.118 295 S HN 0.289 nan 8.310 nan 0.000 0.462 296 V N -0.086 119.920 119.914 0.154 0.000 2.735 296 V HA 0.699 4.819 4.120 0.000 0.000 0.310 296 V C -0.699 175.564 176.094 0.282 0.000 1.061 296 V CA -0.893 61.516 62.300 0.183 0.000 0.913 296 V CB 1.826 33.746 31.823 0.163 0.000 1.005 296 V HN 0.947 nan 8.190 nan 0.000 0.428 297 N N 2.656 121.480 118.700 0.206 0.000 2.430 297 N HA 0.399 5.139 4.740 0.000 0.000 0.265 297 N C -0.205 175.424 175.510 0.199 0.000 1.100 297 N CA -0.345 52.802 53.050 0.161 0.000 0.961 297 N CB 1.113 39.621 38.487 0.036 0.000 1.075 297 N HN 0.885 nan 8.380 nan 0.000 0.478 298 F N 1.705 121.675 119.950 0.035 0.000 2.729 298 F HA 0.460 4.987 4.527 0.000 0.000 0.315 298 F C -0.427 175.392 175.800 0.033 0.000 1.102 298 F CA -0.723 57.300 58.000 0.038 0.000 1.204 298 F CB -0.150 38.878 39.000 0.046 0.000 1.052 298 F HN 0.085 nan 8.300 nan 0.000 0.551 299 L N 1.898 122.892 121.223 -0.382 0.000 2.357 299 L HA 0.345 4.685 4.340 0.000 0.000 0.273 299 L C 0.810 177.616 176.870 -0.107 0.000 1.080 299 L CA -0.307 54.368 54.840 -0.275 0.000 0.803 299 L CB 0.759 42.610 42.059 -0.346 0.000 1.174 299 L HN 0.064 nan 8.230 nan 0.000 0.443 300 K N 0.000 120.364 120.400 -0.061 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 300 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543