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 2vfy_1_A DATA FIRST_RESID 88 DATA SEQUENCE YQPNYFLSIP ITNKKITAGI KVLQNSILRQ DNRLTKAMVG DGSFHITLLV DATA SEQUENCE MQLLNEDEVN IGTDALLELK PFVEEILEGK HLTLPFHGIG TFQGQVGFVK DATA SEQUENCE LADGDHVSAL LEIAETAKRT FQEKGILAGE SRTFKPHLTF MKLSKAPMLW DATA SEQUENCE KKGVRKIEPG LYEQFIDHRF GEEILYQIDL CSMLKKKQSN GYYHCESSIV DATA SEQUENCE IGE 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 88 Y HA 0.000 nan 4.550 nan 0.000 0.201 88 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 88 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 88 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 89 Q N 4.599 124.479 119.800 0.133 0.000 2.349 89 Q HA 0.529 5.180 4.340 0.518 0.000 0.254 89 Q C -2.735 173.370 176.000 0.175 0.000 0.980 89 Q CA -2.380 53.449 55.803 0.042 0.000 0.924 89 Q CB 1.219 29.985 28.738 0.047 0.000 1.209 89 Q HN 0.482 nan 8.270 nan 0.000 0.445 90 P HA 0.112 nan 4.420 nan 0.000 0.274 90 P C -0.647 176.741 177.300 0.146 0.000 1.231 90 P CA -0.035 63.193 63.100 0.214 0.000 0.790 90 P CB 0.872 32.641 31.700 0.114 0.000 0.951 91 N N 0.131 118.949 118.700 0.197 0.000 2.166 91 N HA 0.038 5.089 4.740 0.518 0.000 0.213 91 N C -0.688 174.815 175.510 -0.012 0.000 1.222 91 N CA 0.112 53.225 53.050 0.105 0.000 0.900 91 N CB 0.129 38.692 38.487 0.125 0.000 1.055 91 N HN 0.340 nan 8.380 nan 0.000 0.515 92 Y N 0.364 120.748 120.300 0.139 0.000 2.581 92 Y HA 0.608 5.469 4.550 0.519 0.000 0.345 92 Y C -0.993 175.023 175.900 0.192 0.000 1.036 92 Y CA -1.260 56.909 58.100 0.115 0.000 1.042 92 Y CB 1.778 40.263 38.460 0.041 0.000 1.289 92 Y HN 0.000 nan 8.280 nan 0.000 0.471 93 F N -0.439 119.526 119.950 0.025 0.000 2.654 93 F HA 0.692 5.530 4.527 0.518 0.000 0.308 93 F C -2.158 173.595 175.800 -0.079 0.000 1.108 93 F CA -1.476 56.481 58.000 -0.071 0.000 0.957 93 F CB 0.956 39.871 39.000 -0.142 0.000 1.309 93 F HN 0.181 nan 8.300 nan 0.000 0.446 94 L N 2.718 123.927 121.223 -0.023 0.000 2.331 94 L HA 0.448 5.098 4.340 0.518 0.000 0.278 94 L C 0.175 177.108 176.870 0.105 0.000 1.106 94 L CA -0.355 54.451 54.840 -0.058 0.000 0.824 94 L CB 1.312 43.321 42.059 -0.084 0.000 1.142 94 L HN 0.817 nan 8.230 nan 0.000 0.443 95 S N 4.103 119.824 115.700 0.034 0.000 2.502 95 S HA 0.599 5.379 4.470 0.518 0.000 0.304 95 S C -0.513 174.220 174.600 0.221 0.000 1.097 95 S CA -0.653 57.668 58.200 0.201 0.000 1.045 95 S CB 0.979 64.196 63.200 0.030 0.000 1.019 95 S HN 0.434 nan 8.310 nan 0.000 0.481 96 I N 7.005 127.743 120.570 0.281 0.000 2.291 96 I HA 0.324 4.804 4.170 0.518 0.000 0.290 96 I C -1.970 174.323 176.117 0.294 0.000 1.050 96 I CA -2.197 59.252 61.300 0.250 0.000 1.245 96 I CB 1.327 39.471 38.000 0.240 0.000 1.405 96 I HN 0.448 nan 8.210 nan 0.000 0.478 97 P HA 0.127 nan 4.420 nan 0.000 0.275 97 P C -0.583 176.813 177.300 0.160 0.000 1.228 97 P CA -0.253 62.981 63.100 0.224 0.000 0.786 97 P CB 1.133 32.797 31.700 -0.060 0.000 0.927 98 I N 3.402 124.069 120.570 0.163 0.000 2.322 98 I HA 0.056 4.536 4.170 0.518 0.000 0.292 98 I C 1.792 177.948 176.117 0.066 0.000 1.060 98 I CA 0.346 61.701 61.300 0.093 0.000 1.309 98 I CB -0.098 37.922 38.000 0.034 0.000 1.415 98 I HN 0.470 nan 8.210 nan 0.000 0.492 99 T N 1.411 115.999 114.554 0.057 0.000 3.022 99 T HA 0.038 4.699 4.350 0.518 0.000 0.250 99 T C 0.757 175.474 174.700 0.028 0.000 1.060 99 T CA -0.202 61.919 62.100 0.034 0.000 1.013 99 T CB -0.228 68.663 68.868 0.038 0.000 0.982 99 T HN 0.531 nan 8.240 nan 0.000 0.508 100 N N 1.642 120.364 118.700 0.037 0.000 2.406 100 N HA 0.064 5.115 4.740 0.518 0.000 0.265 100 N C 1.219 176.741 175.510 0.020 0.000 1.203 100 N CA -0.550 52.518 53.050 0.031 0.000 0.945 100 N CB 0.456 38.975 38.487 0.053 0.000 1.165 100 N HN 0.013 nan 8.380 nan 0.000 0.485 101 K N 2.842 123.251 120.400 0.015 0.000 2.211 101 K HA -0.223 4.407 4.320 0.518 0.000 0.204 101 K C 1.600 178.206 176.600 0.011 0.000 1.047 101 K CA 1.073 57.367 56.287 0.012 0.000 0.935 101 K CB -0.094 32.413 32.500 0.012 0.000 0.728 101 K HN 0.635 nan 8.250 nan 0.000 0.452 102 K N 1.200 121.613 120.400 0.021 0.000 2.097 102 K HA -0.081 4.549 4.320 0.518 0.000 0.206 102 K C 2.106 178.738 176.600 0.055 0.000 1.049 102 K CA 0.903 57.210 56.287 0.034 0.000 0.933 102 K CB -0.053 32.467 32.500 0.033 0.000 0.717 102 K HN 0.018 nan 8.250 nan 0.000 0.442 103 I N 1.470 122.070 120.570 0.049 0.000 2.142 103 I HA -0.267 4.213 4.170 0.518 0.000 0.240 103 I C 2.493 178.564 176.117 -0.076 0.000 1.078 103 I CA 1.876 63.204 61.300 0.047 0.000 1.343 103 I CB -0.715 37.279 38.000 -0.011 0.000 1.046 103 I HN 0.404 nan 8.210 nan 0.000 0.405 104 T N -0.657 113.813 114.554 -0.140 0.000 2.867 104 T HA -0.015 4.646 4.350 0.518 0.000 0.268 104 T C 1.993 176.577 174.700 -0.193 0.000 1.057 104 T CA 0.865 62.791 62.100 -0.291 0.000 1.136 104 T CB -0.443 68.343 68.868 -0.138 0.000 0.874 104 T HN 0.340 nan 8.240 nan 0.000 0.466 105 A N 1.937 124.718 122.820 -0.064 0.000 1.902 105 A HA 0.261 4.891 4.320 0.518 0.000 0.217 105 A C 2.720 180.297 177.584 -0.013 0.000 1.181 105 A CA 1.589 53.612 52.037 -0.024 0.000 0.623 105 A CB -1.599 17.405 19.000 0.006 0.000 0.818 105 A HN 0.590 nan 8.150 nan 0.000 0.443 106 G N 0.096 108.928 108.800 0.053 0.000 2.418 106 G HA2 -0.193 4.078 3.960 0.518 0.000 0.217 106 G HA3 -0.193 4.078 3.960 0.518 0.000 0.217 106 G C 1.510 176.476 174.900 0.109 0.000 1.158 106 G CA 1.154 46.341 45.100 0.145 0.000 0.771 106 G HN 0.488 nan 8.290 nan 0.000 0.545 107 I N 0.462 121.014 120.570 -0.030 0.000 2.226 107 I HA -0.126 4.354 4.170 0.518 0.000 0.245 107 I C 2.635 178.580 176.117 -0.286 0.000 1.100 107 I CA 1.442 62.539 61.300 -0.338 0.000 1.374 107 I CB -0.132 37.435 38.000 -0.721 0.000 1.057 107 I HN 0.121 nan 8.210 nan 0.000 0.413 108 K N 1.281 121.567 120.400 -0.191 0.000 2.063 108 K HA -0.158 4.472 4.320 0.518 0.000 0.208 108 K C 1.890 178.429 176.600 -0.103 0.000 1.048 108 K CA 1.650 57.890 56.287 -0.078 0.000 0.928 108 K CB -0.483 32.003 32.500 -0.024 0.000 0.713 108 K HN 0.102 nan 8.250 nan 0.000 0.442 109 V N 1.057 120.894 119.914 -0.129 0.000 2.295 109 V HA -0.237 4.193 4.120 0.518 0.000 0.246 109 V C 2.293 178.195 176.094 -0.320 0.000 1.049 109 V CA 1.832 64.047 62.300 -0.141 0.000 1.024 109 V CB -0.645 31.134 31.823 -0.073 0.000 0.648 109 V HN 0.424 nan 8.190 nan 0.000 0.447 110 L N 0.131 120.978 121.223 -0.627 0.000 1.989 110 L HA -0.251 4.400 4.340 0.518 0.000 0.211 110 L C 2.480 179.071 176.870 -0.465 0.000 1.071 110 L CA 2.074 56.342 54.840 -0.953 0.000 0.749 110 L CB -0.874 40.573 42.059 -1.020 0.000 0.890 110 L HN 0.362 nan 8.230 nan 0.000 0.431 111 Q N -0.372 119.245 119.800 -0.305 0.000 2.030 111 Q HA -0.248 4.403 4.340 0.518 0.000 0.204 111 Q C 2.100 178.077 176.000 -0.039 0.000 0.986 111 Q CA 2.299 58.051 55.803 -0.085 0.000 0.843 111 Q CB -0.404 28.347 28.738 0.022 0.000 0.904 111 Q HN 0.710 nan 8.270 nan 0.000 0.420 112 N N 0.067 118.737 118.700 -0.050 0.000 2.149 112 N HA -0.165 4.885 4.740 0.518 0.000 0.188 112 N C 1.990 177.498 175.510 -0.004 0.000 1.019 112 N CA 1.278 54.320 53.050 -0.014 0.000 0.857 112 N CB -0.058 38.423 38.487 -0.009 0.000 0.997 112 N HN 0.213 nan 8.380 nan 0.000 0.426 113 S N 0.949 116.637 115.700 -0.020 0.000 2.383 113 S HA -0.068 4.713 4.470 0.518 0.000 0.227 113 S C 1.920 176.548 174.600 0.047 0.000 1.026 113 S CA 0.646 58.870 58.200 0.041 0.000 0.981 113 S CB -0.566 62.716 63.200 0.137 0.000 0.818 113 S HN 0.242 nan 8.310 nan 0.000 0.472 114 I N 1.565 122.155 120.570 0.032 0.000 2.226 114 I HA -0.135 4.346 4.170 0.518 0.000 0.245 114 I C 2.411 178.560 176.117 0.054 0.000 1.100 114 I CA 1.225 62.565 61.300 0.066 0.000 1.374 114 I CB -0.413 37.652 38.000 0.109 0.000 1.057 114 I HN 0.272 nan 8.210 nan 0.000 0.413 115 L N 0.111 121.360 121.223 0.044 0.000 2.141 115 L HA -0.137 4.513 4.340 0.518 0.000 0.209 115 L C 2.564 179.453 176.870 0.030 0.000 1.094 115 L CA 0.806 55.670 54.840 0.039 0.000 0.763 115 L CB -0.557 41.524 42.059 0.037 0.000 0.908 115 L HN 0.233 nan 8.230 nan 0.000 0.437 116 R N 0.112 120.629 120.500 0.028 0.000 2.189 116 R HA -0.071 4.580 4.340 0.518 0.000 0.218 116 R C 1.993 178.305 176.300 0.021 0.000 1.074 116 R CA 0.764 56.878 56.100 0.023 0.000 0.991 116 R CB -0.382 29.931 30.300 0.022 0.000 0.883 116 R HN 0.550 nan 8.270 nan 0.000 0.457 117 Q N -0.198 119.618 119.800 0.026 0.000 2.212 117 Q HA -0.024 4.627 4.340 0.518 0.000 0.199 117 Q C -0.176 175.834 176.000 0.017 0.000 0.950 117 Q CA 0.748 56.563 55.803 0.020 0.000 0.863 117 Q CB 0.405 29.157 28.738 0.023 0.000 0.944 117 Q HN 0.035 nan 8.270 nan 0.000 0.465 118 D N -0.575 119.839 120.400 0.023 0.000 2.337 118 D HA 0.053 5.004 4.640 0.518 0.000 0.238 118 D C -0.593 175.723 176.300 0.027 0.000 1.331 118 D CA -0.123 53.890 54.000 0.022 0.000 0.967 118 D CB 0.148 40.961 40.800 0.022 0.000 1.382 118 D HN -0.005 nan 8.370 nan 0.000 0.549 119 N N 2.120 120.833 118.700 0.022 0.000 2.453 119 N HA -0.115 4.935 4.740 0.518 0.000 0.183 119 N C 1.466 176.991 175.510 0.025 0.000 1.041 119 N CA 0.402 53.467 53.050 0.024 0.000 0.900 119 N CB 0.278 38.776 38.487 0.019 0.000 0.961 119 N HN 0.399 nan 8.380 nan 0.000 0.443 120 R N 0.528 121.042 120.500 0.023 0.000 2.323 120 R HA 0.006 4.657 4.340 0.518 0.000 0.198 120 R C 1.274 177.592 176.300 0.031 0.000 0.988 120 R CA 0.228 56.343 56.100 0.024 0.000 1.041 120 R CB -0.426 29.886 30.300 0.020 0.000 0.926 120 R HN 0.260 nan 8.270 nan 0.000 0.476 121 L N 1.481 122.726 121.223 0.036 0.000 2.599 121 L HA 0.037 4.687 4.340 0.518 0.000 0.230 121 L C 1.502 178.401 176.870 0.048 0.000 1.141 121 L CA 0.324 55.192 54.840 0.046 0.000 0.877 121 L CB -0.214 41.880 42.059 0.059 0.000 1.009 121 L HN 0.158 nan 8.230 nan 0.000 0.447 122 T N 0.069 114.647 114.554 0.040 0.000 2.597 122 T HA -0.277 4.383 4.350 0.518 0.000 0.267 122 T C 1.793 176.514 174.700 0.036 0.000 1.053 122 T CA 1.603 63.726 62.100 0.038 0.000 1.165 122 T CB -0.110 68.776 68.868 0.030 0.000 0.863 122 T HN 0.359 nan 8.240 nan 0.000 0.427 123 K N 0.912 121.330 120.400 0.029 0.000 2.439 123 K HA 0.219 4.850 4.320 0.518 0.000 0.197 123 K C 2.389 179.003 176.600 0.023 0.000 1.041 123 K CA 0.600 56.900 56.287 0.022 0.000 0.970 123 K CB -0.073 32.438 32.500 0.018 0.000 0.773 123 K HN 0.299 nan 8.250 nan 0.000 0.479 124 A N 0.888 123.727 122.820 0.033 0.000 2.067 124 A HA 0.000 4.631 4.320 0.518 0.000 0.217 124 A C 0.920 178.525 177.584 0.036 0.000 1.156 124 A CA 0.568 52.624 52.037 0.031 0.000 0.683 124 A CB -0.087 18.935 19.000 0.036 0.000 0.808 124 A HN 0.087 nan 8.150 nan 0.000 0.455 125 M N 0.904 120.538 119.600 0.057 0.000 2.228 125 M HA 0.206 4.996 4.480 0.518 0.000 0.351 125 M C 0.348 176.676 176.300 0.047 0.000 1.233 125 M CA -0.563 54.791 55.300 0.091 0.000 1.129 125 M CB 0.532 33.199 32.600 0.110 0.000 1.604 125 M HN 0.269 nan 8.290 nan 0.000 0.457 126 V N 1.163 121.104 119.914 0.045 0.000 2.811 126 V HA 0.656 5.087 4.120 0.518 0.000 0.302 126 V C 0.741 176.750 176.094 -0.142 0.000 1.063 126 V CA -0.871 61.384 62.300 -0.076 0.000 1.088 126 V CB 0.121 31.857 31.823 -0.145 0.000 0.982 126 V HN 0.938 nan 8.190 nan 0.000 0.485 127 G N 2.266 110.950 108.800 -0.193 0.000 2.491 127 G HA2 0.264 4.535 3.960 0.518 0.000 0.242 127 G HA3 0.264 4.535 3.960 0.518 0.000 0.242 127 G C -0.381 174.401 174.900 -0.198 0.000 1.266 127 G CA -0.372 44.638 45.100 -0.149 0.000 0.844 127 G HN 0.931 nan 8.290 nan 0.000 0.571 128 D N 0.261 120.652 120.400 -0.015 0.000 2.533 128 D HA 0.343 5.293 4.640 0.518 0.000 0.236 128 D C 1.449 177.780 176.300 0.050 0.000 1.137 128 D CA 1.823 55.887 54.000 0.105 0.000 0.867 128 D CB 0.793 41.661 40.800 0.113 0.000 1.170 128 D HN 0.856 nan 8.370 nan 0.000 0.474 129 G N 1.415 110.306 108.800 0.152 0.000 2.195 129 G HA2 -0.330 3.940 3.960 0.518 0.000 0.246 129 G HA3 -0.330 3.940 3.960 0.518 0.000 0.246 129 G C 1.015 176.036 174.900 0.201 0.000 0.984 129 G CA 0.676 45.876 45.100 0.166 0.000 0.633 129 G HN 0.682 nan 8.290 nan 0.000 0.525 130 S N -0.431 115.253 115.700 -0.026 0.000 2.556 130 S HA 0.516 5.296 4.470 0.518 0.000 0.216 130 S C 0.709 175.450 174.600 0.234 0.000 0.970 130 S CA -0.351 57.876 58.200 0.045 0.000 0.912 130 S CB -0.081 62.984 63.200 -0.225 0.000 0.790 130 S HN 0.341 nan 8.310 nan 0.000 0.504 131 F N 3.849 124.007 119.950 0.347 0.000 2.538 131 F HA 0.455 5.292 4.527 0.518 0.000 0.371 131 F C 1.031 177.035 175.800 0.340 0.000 1.087 131 F CA 0.022 58.162 58.000 0.234 0.000 1.250 131 F CB 0.103 39.138 39.000 0.058 0.000 1.110 131 F HN 0.486 nan 8.300 nan 0.000 0.570 132 H N 0.648 119.890 119.070 0.286 0.000 3.003 132 H HA 0.634 5.502 4.556 0.520 0.000 0.327 132 H C -1.840 173.543 175.328 0.092 0.000 1.353 132 H CA -1.299 54.890 56.048 0.234 0.000 1.142 132 H CB 0.742 30.704 29.762 0.332 0.000 1.864 132 H HN 0.257 nan 8.280 nan 0.000 0.529 133 I N 2.059 122.708 120.570 0.131 0.000 2.377 133 I HA 0.265 4.746 4.170 0.518 0.000 0.293 133 I C 0.136 176.398 176.117 0.242 0.000 0.987 133 I CA -0.487 60.848 61.300 0.058 0.000 1.185 133 I CB 1.344 39.453 38.000 0.181 0.000 1.341 133 I HN 0.760 nan 8.210 nan 0.000 0.455 134 T N 6.833 121.467 114.554 0.133 0.000 2.794 134 T HA 0.185 4.846 4.350 0.518 0.000 0.296 134 T C 1.024 175.899 174.700 0.291 0.000 0.949 134 T CA -0.127 62.110 62.100 0.227 0.000 1.101 134 T CB 1.375 70.252 68.868 0.015 0.000 0.905 134 T HN 0.425 nan 8.240 nan 0.000 0.516 135 L N 4.233 125.616 121.223 0.268 0.000 2.316 135 L HA 0.561 5.212 4.340 0.518 0.000 0.207 135 L C -0.186 176.701 176.870 0.028 0.000 1.070 135 L CA 1.060 56.013 54.840 0.188 0.000 0.820 135 L CB 0.117 42.236 42.059 0.100 0.000 0.992 135 L HN 0.551 nan 8.230 nan 0.000 0.466 136 L N -0.292 120.953 121.223 0.038 0.000 2.611 136 L HA 0.473 5.123 4.340 0.518 0.000 0.260 136 L C -0.987 175.891 176.870 0.013 0.000 0.924 136 L CA -0.618 54.189 54.840 -0.055 0.000 0.901 136 L CB 1.596 43.524 42.059 -0.218 0.000 1.369 136 L HN -0.091 nan 8.230 nan 0.000 0.415 137 V N 3.294 123.230 119.914 0.037 0.000 2.966 137 V HA 0.902 5.333 4.120 0.518 0.000 0.317 137 V C -0.131 176.046 176.094 0.138 0.000 1.070 137 V CA -0.312 62.045 62.300 0.095 0.000 1.008 137 V CB 1.728 33.575 31.823 0.042 0.000 1.070 137 V HN 1.125 nan 8.190 nan 0.000 0.457 138 M N 1.030 120.765 119.600 0.226 0.000 3.012 138 M HA 0.555 5.346 4.480 0.518 0.000 0.272 138 M C -1.914 174.557 176.300 0.285 0.000 1.187 138 M CA -0.765 54.676 55.300 0.235 0.000 0.813 138 M CB 2.251 34.897 32.600 0.076 0.000 1.626 138 M HN 0.605 nan 8.290 nan 0.000 0.507 139 Q N 1.678 121.558 119.800 0.133 0.000 2.333 139 Q HA 0.700 5.350 4.340 0.518 0.000 0.265 139 Q C -1.697 174.342 176.000 0.065 0.000 0.989 139 Q CA -0.536 55.341 55.803 0.123 0.000 0.842 139 Q CB 2.565 31.304 28.738 0.001 0.000 1.262 139 Q HN 0.614 nan 8.270 nan 0.000 0.451 140 L N 4.506 125.787 121.223 0.097 0.000 2.316 140 L HA 0.375 5.026 4.340 0.518 0.000 0.280 140 L C 0.350 177.231 176.870 0.017 0.000 1.006 140 L CA -0.195 54.599 54.840 -0.075 0.000 0.836 140 L CB 1.041 42.815 42.059 -0.475 0.000 1.221 140 L HN 0.595 nan 8.230 nan 0.000 0.418 141 L N 2.760 123.986 121.223 0.004 0.000 2.693 141 L HA 0.229 4.880 4.340 0.518 0.000 0.235 141 L C -0.193 176.687 176.870 0.016 0.000 1.127 141 L CA -0.028 54.831 54.840 0.032 0.000 0.914 141 L CB -0.145 41.925 42.059 0.020 0.000 1.193 141 L HN 0.762 nan 8.230 nan 0.000 0.502 142 N N -3.786 114.909 118.700 -0.008 0.000 3.179 142 N HA 0.223 5.273 4.740 0.518 0.000 0.250 142 N C 0.442 175.936 175.510 -0.027 0.000 1.507 142 N CA 0.006 53.051 53.050 -0.009 0.000 0.883 142 N CB 0.554 39.035 38.487 -0.011 0.000 1.435 142 N HN -0.195 nan 8.380 nan 0.000 0.532 143 E N -0.082 120.108 120.200 -0.017 0.000 2.085 143 E HA -0.234 4.427 4.350 0.518 0.000 0.194 143 E C 0.919 177.497 176.600 -0.037 0.000 0.994 143 E CA 2.264 58.652 56.400 -0.020 0.000 0.801 143 E CB -1.244 28.451 29.700 -0.009 0.000 0.743 143 E HN 0.682 nan 8.360 nan 0.000 0.453 144 D N 0.141 120.519 120.400 -0.036 0.000 2.117 144 D HA -0.106 4.845 4.640 0.518 0.000 0.197 144 D C 1.960 178.223 176.300 -0.061 0.000 0.987 144 D CA 1.372 55.346 54.000 -0.043 0.000 0.829 144 D CB -0.306 40.472 40.800 -0.036 0.000 0.961 144 D HN 0.672 nan 8.370 nan 0.000 0.460 145 E N 0.038 120.197 120.200 -0.068 0.000 2.106 145 E HA -0.083 4.577 4.350 0.518 0.000 0.192 145 E C 2.225 178.745 176.600 -0.133 0.000 0.984 145 E CA 0.351 56.698 56.400 -0.088 0.000 0.806 145 E CB 0.199 29.853 29.700 -0.076 0.000 0.750 145 E HN 0.077 nan 8.360 nan 0.000 0.458 146 V N 2.198 122.017 119.914 -0.157 0.000 2.343 146 V HA -0.264 4.167 4.120 0.518 0.000 0.247 146 V C 1.879 177.897 176.094 -0.126 0.000 1.051 146 V CA 1.629 63.801 62.300 -0.213 0.000 1.036 146 V CB -0.488 31.229 31.823 -0.177 0.000 0.654 146 V HN 0.270 nan 8.190 nan 0.000 0.451 147 N N 0.179 118.828 118.700 -0.084 0.000 2.120 147 N HA -0.107 4.943 4.740 0.518 0.000 0.188 147 N C 1.701 177.160 175.510 -0.086 0.000 1.024 147 N CA 1.309 54.319 53.050 -0.067 0.000 0.852 147 N CB -0.325 38.133 38.487 -0.049 0.000 1.003 147 N HN 0.290 nan 8.380 nan 0.000 0.424 148 I N 0.948 121.459 120.570 -0.098 0.000 2.208 148 I HA -0.138 4.342 4.170 0.518 0.000 0.245 148 I C 2.441 178.449 176.117 -0.182 0.000 1.097 148 I CA 1.015 62.239 61.300 -0.126 0.000 1.363 148 I CB -1.831 36.103 38.000 -0.110 0.000 1.051 148 I HN 0.094 nan 8.210 nan 0.000 0.413 149 G N 0.193 108.915 108.800 -0.131 0.000 2.446 149 G HA2 -0.272 3.999 3.960 0.518 0.000 0.217 149 G HA3 -0.272 3.999 3.960 0.518 0.000 0.217 149 G C 1.688 176.541 174.900 -0.079 0.000 1.168 149 G CA 1.573 46.643 45.100 -0.050 0.000 0.771 149 G HN 0.347 nan 8.290 nan 0.000 0.551 150 T N 1.043 115.559 114.554 -0.063 0.000 2.684 150 T HA -0.103 4.557 4.350 0.518 0.000 0.267 150 T C 2.055 176.705 174.700 -0.084 0.000 1.036 150 T CA 1.574 63.650 62.100 -0.041 0.000 1.148 150 T CB -0.348 68.501 68.868 -0.031 0.000 0.863 150 T HN 0.203 nan 8.240 nan 0.000 0.436 151 D N 1.336 121.662 120.400 -0.123 0.000 2.104 151 D HA -0.051 4.900 4.640 0.518 0.000 0.194 151 D C 2.340 178.516 176.300 -0.207 0.000 0.994 151 D CA 1.356 55.274 54.000 -0.136 0.000 0.830 151 D CB -0.574 40.149 40.800 -0.128 0.000 0.959 151 D HN 0.415 nan 8.370 nan 0.000 0.452 152 A N 0.514 123.091 122.820 -0.404 0.000 1.933 152 A HA -0.135 4.496 4.320 0.518 0.000 0.218 152 A C 2.132 179.427 177.584 -0.480 0.000 1.175 152 A CA 0.970 52.592 52.037 -0.691 0.000 0.628 152 A CB -0.679 17.372 19.000 -1.581 0.000 0.814 152 A HN 0.235 nan 8.150 nan 0.000 0.444 153 L N -0.235 120.848 121.223 -0.233 0.000 2.046 153 L HA -0.109 4.541 4.340 0.518 0.000 0.208 153 L C 2.301 179.201 176.870 0.051 0.000 1.077 153 L CA 1.661 56.569 54.840 0.112 0.000 0.747 153 L CB -0.566 41.604 42.059 0.184 0.000 0.896 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 L N -0.727 120.492 121.223 -0.007 0.000 2.017 154 L HA -0.230 4.420 4.340 0.518 0.000 0.208 154 L C 2.531 179.413 176.870 0.019 0.000 1.073 154 L CA 1.580 56.420 54.840 -0.000 0.000 0.745 154 L CB -0.620 41.426 42.059 -0.022 0.000 0.894 154 L HN 0.345 nan 8.230 nan 0.000 0.432 155 E N -0.223 119.982 120.200 0.008 0.000 2.204 155 E HA -0.247 4.414 4.350 0.518 0.000 0.195 155 E C 2.080 178.817 176.600 0.229 0.000 0.990 155 E CA 0.908 57.355 56.400 0.077 0.000 0.821 155 E CB -0.102 29.620 29.700 0.037 0.000 0.750 155 E HN 0.286 nan 8.360 nan 0.000 0.477 156 L N 1.673 123.009 121.223 0.187 0.000 2.201 156 L HA -0.134 4.517 4.340 0.518 0.000 0.212 156 L C 2.174 179.205 176.870 0.268 0.000 1.105 156 L CA 1.618 56.627 54.840 0.282 0.000 0.775 156 L CB -0.286 41.903 42.059 0.217 0.000 0.913 156 L HN -0.095 nan 8.230 nan 0.000 0.440 157 K N 0.220 120.707 120.400 0.146 0.000 2.015 157 K HA -0.178 4.452 4.320 0.518 0.000 0.216 157 K C -0.560 176.073 176.600 0.055 0.000 1.052 157 K CA 2.261 58.596 56.287 0.079 0.000 0.937 157 K CB -1.248 31.270 32.500 0.029 0.000 0.719 157 K HN 0.300 nan 8.250 nan 0.000 0.446 158 P HA -0.171 nan 4.420 nan 0.000 0.216 158 P C 1.153 178.371 177.300 -0.136 0.000 1.150 158 P CA 1.436 64.464 63.100 -0.119 0.000 0.837 158 P CB -0.176 31.377 31.700 -0.244 0.000 0.786 159 F N 0.096 120.050 119.950 0.006 0.000 2.095 159 F HA -0.157 4.680 4.527 0.517 0.000 0.298 159 F C 2.563 178.372 175.800 0.014 0.000 1.104 159 F CA 1.225 59.231 58.000 0.010 0.000 1.232 159 F CB -1.634 37.375 39.000 0.014 0.000 0.987 159 F HN -0.272 nan 8.300 nan 0.000 0.475 160 V N -0.283 119.753 119.914 0.204 0.000 2.427 160 V HA -0.247 4.183 4.120 0.518 0.000 0.248 160 V C 2.070 178.211 176.094 0.079 0.000 1.051 160 V CA 1.848 64.223 62.300 0.126 0.000 1.048 160 V CB -0.633 31.254 31.823 0.107 0.000 0.666 160 V HN 0.324 nan 8.190 nan 0.000 0.456 161 E N -0.083 120.147 120.200 0.049 0.000 2.077 161 E HA -0.234 4.426 4.350 0.518 0.000 0.193 161 E C 2.260 178.865 176.600 0.007 0.000 0.989 161 E CA 1.333 57.742 56.400 0.016 0.000 0.800 161 E CB -0.101 29.596 29.700 -0.006 0.000 0.746 161 E HN 0.660 nan 8.360 nan 0.000 0.452 162 E N 0.542 120.745 120.200 0.005 0.000 2.038 162 E HA -0.199 4.462 4.350 0.518 0.000 0.195 162 E C 2.086 178.706 176.600 0.032 0.000 1.000 162 E CA 1.002 57.405 56.400 0.005 0.000 0.803 162 E CB -0.064 29.638 29.700 0.003 0.000 0.750 162 E HN 0.224 nan 8.360 nan 0.000 0.448 163 I N 0.924 121.531 120.570 0.062 0.000 2.208 163 I HA -0.298 4.183 4.170 0.518 0.000 0.245 163 I C 2.148 178.292 176.117 0.045 0.000 1.097 163 I CA 1.033 62.370 61.300 0.062 0.000 1.363 163 I CB -0.171 37.875 38.000 0.077 0.000 1.051 163 I HN 0.151 nan 8.210 nan 0.000 0.413 164 L N 0.114 121.361 121.223 0.040 0.000 2.376 164 L HA -0.082 4.568 4.340 0.518 0.000 0.219 164 L C 0.536 177.412 176.870 0.010 0.000 1.133 164 L CA 0.523 55.380 54.840 0.030 0.000 0.816 164 L CB -0.658 41.416 42.059 0.026 0.000 0.933 164 L HN 0.319 nan 8.230 nan 0.000 0.449 165 E N 0.040 120.243 120.200 0.005 0.000 2.328 165 E HA -0.287 4.374 4.350 0.518 0.000 0.233 165 E C 1.095 177.686 176.600 -0.015 0.000 1.219 165 E CA 0.228 56.627 56.400 -0.002 0.000 0.717 165 E CB -1.630 28.074 29.700 0.007 0.000 1.210 165 E HN 0.709 nan 8.360 nan 0.000 0.381 166 G N -0.066 108.713 108.800 -0.035 0.000 2.159 166 G HA2 -0.355 3.916 3.960 0.518 0.000 0.256 166 G HA3 -0.355 3.916 3.960 0.518 0.000 0.256 166 G C 0.100 174.948 174.900 -0.087 0.000 0.977 166 G CA 0.851 45.916 45.100 -0.059 0.000 0.652 166 G HN 0.278 nan 8.290 nan 0.000 0.531 167 K N 0.419 120.776 120.400 -0.072 0.000 2.259 167 K HA 0.522 5.153 4.320 0.518 0.000 0.252 167 K C 0.103 176.657 176.600 -0.078 0.000 0.936 167 K CA -1.011 55.240 56.287 -0.058 0.000 0.810 167 K CB 1.073 33.579 32.500 0.011 0.000 1.143 167 K HN 0.278 nan 8.250 nan 0.000 0.427 168 H N 1.425 120.524 119.070 0.048 0.000 2.790 168 H HA 0.027 4.894 4.556 0.518 0.000 0.358 168 H C -0.447 174.918 175.328 0.061 0.000 1.103 168 H CA -0.057 56.026 56.048 0.059 0.000 1.426 168 H CB 0.890 30.681 29.762 0.049 0.000 1.424 168 H HN 0.219 nan 8.280 nan 0.000 0.599 169 L N 2.840 124.188 121.223 0.208 0.000 2.260 169 L HA 0.181 4.832 4.340 0.518 0.000 0.289 169 L C -0.167 176.774 176.870 0.118 0.000 1.057 169 L CA -0.044 54.888 54.840 0.152 0.000 0.811 169 L CB 0.752 42.900 42.059 0.148 0.000 1.184 169 L HN 0.463 nan 8.230 nan 0.000 0.429 170 T N 6.734 121.321 114.554 0.054 0.000 2.758 170 T HA 0.501 5.162 4.350 0.518 0.000 0.285 170 T C -0.205 174.351 174.700 -0.240 0.000 0.981 170 T CA -0.259 61.816 62.100 -0.042 0.000 0.965 170 T CB 0.561 69.405 68.868 -0.041 0.000 0.927 170 T HN 0.394 nan 8.240 nan 0.000 0.448 171 L N 6.213 127.295 121.223 -0.236 0.000 2.277 171 L HA 0.398 5.048 4.340 0.518 0.000 0.284 171 L C -2.424 174.070 176.870 -0.627 0.000 1.028 171 L CA -2.244 52.293 54.840 -0.505 0.000 0.835 171 L CB 0.953 42.843 42.059 -0.283 0.000 1.215 171 L HN 0.306 nan 8.230 nan 0.000 0.425 172 P HA 0.292 nan 4.420 nan 0.000 0.293 172 P C -0.998 176.035 177.300 -0.445 0.000 1.300 172 P CA -0.219 62.650 63.100 -0.384 0.000 0.792 172 P CB 0.549 32.105 31.700 -0.240 0.000 0.925 173 F N 2.957 122.968 119.950 0.101 0.000 2.361 173 F HA 0.391 5.227 4.527 0.516 0.000 0.364 173 F C 0.863 176.846 175.800 0.304 0.000 1.117 173 F CA -0.056 58.039 58.000 0.158 0.000 1.071 173 F CB 0.868 39.922 39.000 0.089 0.000 1.188 173 F HN 0.360 nan 8.300 nan 0.000 0.464 174 H N 2.233 121.501 119.070 0.329 0.000 2.966 174 H HA 0.528 5.403 4.556 0.532 0.000 0.347 174 H C 0.010 175.520 175.328 0.302 0.000 1.048 174 H CA 0.076 56.305 56.048 0.302 0.000 1.295 174 H CB 1.765 31.616 29.762 0.150 0.000 1.744 174 H HN 0.811 nan 8.280 nan 0.000 0.513 175 G N 3.382 112.199 108.800 0.028 0.000 2.829 175 G HA2 -0.167 4.104 3.960 0.518 0.000 0.628 175 G HA3 -0.167 4.104 3.960 0.518 0.000 0.628 175 G C -1.146 173.856 174.900 0.170 0.000 1.412 175 G CA -0.182 44.978 45.100 0.100 0.000 0.864 175 G HN 0.643 nan 8.290 nan 0.000 0.544 176 I N 0.722 121.336 120.570 0.072 0.000 2.608 176 I HA 0.729 5.210 4.170 0.518 0.000 0.295 176 I C 0.809 176.753 176.117 -0.290 0.000 1.049 176 I CA -0.218 61.011 61.300 -0.117 0.000 1.063 176 I CB 2.253 40.113 38.000 -0.233 0.000 1.248 176 I HN 1.068 nan 8.210 nan 0.000 0.424 177 G N 2.041 110.428 108.800 -0.687 0.000 2.733 177 G HA2 0.782 5.052 3.960 0.518 0.000 0.288 177 G HA3 0.782 5.052 3.960 0.518 0.000 0.288 177 G C -1.159 172.758 174.900 -1.638 0.000 1.373 177 G CA -0.502 43.998 45.100 -1.000 0.000 0.895 177 G HN 0.561 nan 8.290 nan 0.000 0.479 178 T N -2.501 111.407 114.554 -1.078 0.000 2.906 178 T HA 0.654 5.315 4.350 0.518 0.000 0.295 178 T C -1.395 173.089 174.700 -0.360 0.000 1.061 178 T CA -0.685 60.961 62.100 -0.757 0.000 1.000 178 T CB 1.801 70.484 68.868 -0.308 0.000 1.103 178 T HN 0.204 nan 8.240 nan 0.000 0.486 179 F N 2.142 122.126 119.950 0.057 0.000 2.303 179 F HA 0.438 5.281 4.527 0.526 0.000 0.368 179 F C 1.239 177.044 175.800 0.008 0.000 1.105 179 F CA -0.581 57.460 58.000 0.070 0.000 1.153 179 F CB 0.201 39.223 39.000 0.037 0.000 1.362 179 F HN 0.820 nan 8.300 nan 0.000 0.511 180 Q N 1.329 121.232 119.800 0.173 0.000 2.494 180 Q HA -0.250 4.401 4.340 0.518 0.000 0.272 180 Q C 1.365 177.406 176.000 0.067 0.000 1.145 180 Q CA 0.798 56.662 55.803 0.101 0.000 0.943 180 Q CB -1.624 27.171 28.738 0.096 0.000 1.338 180 Q HN 1.127 nan 8.270 nan 0.000 0.492 181 G N -0.919 107.907 108.800 0.043 0.000 2.168 181 G HA2 -0.382 3.888 3.960 0.518 0.000 0.263 181 G HA3 -0.382 3.888 3.960 0.518 0.000 0.263 181 G C 0.514 175.432 174.900 0.029 0.000 0.977 181 G CA 0.940 46.059 45.100 0.031 0.000 0.659 181 G HN 0.368 nan 8.290 nan 0.000 0.533 182 Q N -1.116 118.708 119.800 0.039 0.000 2.396 182 Q HA 0.463 5.114 4.340 0.518 0.000 0.220 182 Q C 0.927 176.934 176.000 0.012 0.000 0.900 182 Q CA 0.855 56.681 55.803 0.039 0.000 0.925 182 Q CB 1.021 29.794 28.738 0.059 0.000 1.065 182 Q HN 0.532 nan 8.270 nan 0.000 0.535 183 V N 0.557 120.480 119.914 0.014 0.000 2.444 183 V HA 0.732 5.162 4.120 0.518 0.000 0.294 183 V C -0.027 175.935 176.094 -0.220 0.000 1.022 183 V CA -0.899 61.388 62.300 -0.021 0.000 0.850 183 V CB 1.450 33.379 31.823 0.177 0.000 0.992 183 V HN 0.155 nan 8.190 nan 0.000 0.426 184 G N 4.300 112.802 108.800 -0.497 0.000 2.343 184 G HA2 0.741 5.011 3.960 0.518 0.000 0.319 184 G HA3 0.741 5.011 3.960 0.518 0.000 0.319 184 G C -1.068 173.149 174.900 -1.138 0.000 1.126 184 G CA -0.316 44.168 45.100 -1.026 0.000 0.889 184 G HN 0.700 nan 8.290 nan 0.000 0.457 185 F N 0.690 120.268 119.950 -0.620 0.000 2.601 185 F HA 0.681 5.526 4.527 0.530 0.000 0.309 185 F C -0.674 175.180 175.800 0.089 0.000 1.089 185 F CA -1.796 56.098 58.000 -0.176 0.000 0.940 185 F CB 1.206 40.141 39.000 -0.108 0.000 1.273 185 F HN 0.333 nan 8.300 nan 0.000 0.450 186 V N 2.777 122.888 119.914 0.328 0.000 2.555 186 V HA 0.217 4.648 4.120 0.518 0.000 0.286 186 V C 0.251 176.560 176.094 0.358 0.000 1.044 186 V CA -0.683 61.668 62.300 0.085 0.000 1.026 186 V CB 0.888 32.486 31.823 -0.375 0.000 0.981 186 V HN 0.723 nan 8.190 nan 0.000 0.480 187 K N 3.315 123.928 120.400 0.355 0.000 2.185 187 K HA 0.394 5.025 4.320 0.518 0.000 0.271 187 K C -0.494 176.322 176.600 0.360 0.000 1.013 187 K CA -0.680 55.840 56.287 0.388 0.000 0.943 187 K CB 1.034 33.716 32.500 0.303 0.000 0.998 187 K HN 0.439 nan 8.250 nan 0.000 0.468 188 L N 2.757 124.125 121.223 0.241 0.000 2.313 188 L HA 0.251 4.901 4.340 0.518 0.000 0.282 188 L C -0.350 176.566 176.870 0.077 0.000 1.092 188 L CA 0.248 55.103 54.840 0.024 0.000 0.831 188 L CB 0.525 42.577 42.059 -0.011 0.000 1.159 188 L HN 0.733 nan 8.230 nan 0.000 0.442 189 A N 4.109 126.959 122.820 0.050 0.000 2.483 189 A HA 0.187 4.817 4.320 0.518 0.000 0.238 189 A C 0.046 177.733 177.584 0.172 0.000 1.070 189 A CA -0.364 51.737 52.037 0.107 0.000 0.770 189 A CB -0.180 18.850 19.000 0.050 0.000 1.008 189 A HN 0.789 nan 8.150 nan 0.000 0.497 190 D N 0.010 120.456 120.400 0.077 0.000 2.382 190 D HA 0.515 5.465 4.640 0.518 0.000 0.240 190 D C 0.644 176.916 176.300 -0.047 0.000 1.146 190 D CA 1.814 55.805 54.000 -0.016 0.000 0.897 190 D CB 1.257 42.047 40.800 -0.016 0.000 1.197 190 D HN 0.992 nan 8.370 nan 0.000 0.432 191 G N 0.705 109.332 108.800 -0.289 0.000 2.341 191 G HA2 -0.045 4.225 3.960 0.518 0.000 0.293 191 G HA3 -0.045 4.225 3.960 0.518 0.000 0.293 191 G C -0.078 174.582 174.900 -0.400 0.000 1.298 191 G CA -0.554 44.386 45.100 -0.266 0.000 0.868 191 G HN 0.259 nan 8.290 nan 0.000 0.540 192 D N -0.373 119.935 120.400 -0.154 0.000 2.218 192 D HA -0.061 4.890 4.640 0.518 0.000 0.204 192 D C 2.011 178.263 176.300 -0.079 0.000 0.976 192 D CA 1.926 55.878 54.000 -0.080 0.000 0.853 192 D CB -0.262 40.544 40.800 0.010 0.000 0.939 192 D HN 0.709 nan 8.370 nan 0.000 0.481 193 H N -0.668 118.412 119.070 0.018 0.000 2.421 193 H HA -0.027 4.839 4.556 0.517 0.000 0.298 193 H C 1.941 177.296 175.328 0.045 0.000 1.087 193 H CA 1.010 57.074 56.048 0.028 0.000 1.330 193 H CB -0.627 29.139 29.762 0.007 0.000 1.388 193 H HN -0.013 nan 8.280 nan 0.000 0.526 194 V N 1.200 120.900 119.914 -0.356 0.000 2.295 194 V HA -0.290 4.141 4.120 0.518 0.000 0.246 194 V C 2.779 178.886 176.094 0.022 0.000 1.049 194 V CA 1.874 64.112 62.300 -0.105 0.000 1.024 194 V CB -0.870 30.847 31.823 -0.177 0.000 0.648 194 V HN 0.763 nan 8.190 nan 0.000 0.447 195 S N 1.454 117.143 115.700 -0.018 0.000 2.382 195 S HA -0.147 4.634 4.470 0.518 0.000 0.228 195 S C 2.110 176.742 174.600 0.054 0.000 1.027 195 S CA 1.374 59.590 58.200 0.027 0.000 0.991 195 S CB -0.596 62.607 63.200 0.006 0.000 0.823 195 S HN 0.591 nan 8.310 nan 0.000 0.469 196 A N 1.785 124.641 122.820 0.059 0.000 1.902 196 A HA 0.102 4.733 4.320 0.518 0.000 0.217 196 A C 2.240 179.880 177.584 0.094 0.000 1.181 196 A CA 1.510 53.591 52.037 0.075 0.000 0.623 196 A CB -0.924 18.129 19.000 0.087 0.000 0.818 196 A HN 0.504 nan 8.150 nan 0.000 0.443 197 L N -0.712 120.595 121.223 0.140 0.000 2.017 197 L HA -0.117 4.534 4.340 0.518 0.000 0.208 197 L C 2.304 179.256 176.870 0.137 0.000 1.073 197 L CA 1.729 56.683 54.840 0.190 0.000 0.745 197 L CB -0.647 41.594 42.059 0.303 0.000 0.894 197 L HN 0.332 nan 8.230 nan 0.000 0.432 198 L N -0.319 121.016 121.223 0.187 0.000 2.042 198 L HA -0.268 4.382 4.340 0.518 0.000 0.210 198 L C 2.611 179.449 176.870 -0.054 0.000 1.076 198 L CA 2.064 56.952 54.840 0.081 0.000 0.749 198 L CB -0.579 41.588 42.059 0.179 0.000 0.893 198 L HN 0.458 nan 8.230 nan 0.000 0.432 199 E N -0.103 120.097 120.200 0.000 0.000 2.077 199 E HA -0.239 4.421 4.350 0.518 0.000 0.193 199 E C 2.291 178.869 176.600 -0.036 0.000 0.989 199 E CA 1.369 57.763 56.400 -0.011 0.000 0.800 199 E CB -0.103 29.609 29.700 0.021 0.000 0.746 199 E HN 0.510 nan 8.360 nan 0.000 0.452 200 I N 0.872 121.426 120.570 -0.026 0.000 2.226 200 I HA -0.258 4.222 4.170 0.518 0.000 0.245 200 I C 2.592 178.641 176.117 -0.114 0.000 1.100 200 I CA 0.999 62.282 61.300 -0.028 0.000 1.374 200 I CB -0.372 37.640 38.000 0.019 0.000 1.057 200 I HN 0.192 nan 8.210 nan 0.000 0.413 201 A N 0.636 123.306 122.820 -0.251 0.000 1.902 201 A HA -0.195 4.435 4.320 0.518 0.000 0.217 201 A C 2.191 179.607 177.584 -0.279 0.000 1.181 201 A CA 1.606 53.389 52.037 -0.423 0.000 0.623 201 A CB -0.396 17.969 19.000 -1.058 0.000 0.818 201 A HN 0.365 nan 8.150 nan 0.000 0.443 202 E N -0.274 119.799 120.200 -0.212 0.000 2.107 202 E HA -0.092 4.568 4.350 0.518 0.000 0.191 202 E C 2.054 178.588 176.600 -0.109 0.000 0.982 202 E CA 1.607 57.927 56.400 -0.133 0.000 0.809 202 E CB -1.230 28.418 29.700 -0.088 0.000 0.756 202 E HN 0.562 nan 8.360 nan 0.000 0.459 203 T N 1.535 116.026 114.554 -0.106 0.000 2.821 203 T HA -0.074 4.586 4.350 0.518 0.000 0.267 203 T C 1.953 176.572 174.700 -0.135 0.000 1.046 203 T CA 1.432 63.449 62.100 -0.138 0.000 1.139 203 T CB -0.226 68.578 68.868 -0.106 0.000 0.871 203 T HN 0.295 nan 8.240 nan 0.000 0.454 204 A N 1.854 124.626 122.820 -0.079 0.000 1.883 204 A HA -0.169 4.461 4.320 0.518 0.000 0.217 204 A C 2.221 179.820 177.584 0.026 0.000 1.186 204 A CA 2.105 54.139 52.037 -0.005 0.000 0.624 204 A CB -0.596 18.356 19.000 -0.081 0.000 0.822 204 A HN 0.502 nan 8.150 nan 0.000 0.444 205 K N -0.500 119.863 120.400 -0.061 0.000 2.032 205 K HA -0.206 4.424 4.320 0.518 0.000 0.209 205 K C 2.356 178.965 176.600 0.015 0.000 1.048 205 K CA 1.665 57.933 56.287 -0.031 0.000 0.927 205 K CB -0.245 32.221 32.500 -0.056 0.000 0.712 205 K HN 0.432 nan 8.250 nan 0.000 0.441 206 R N -0.019 120.459 120.500 -0.037 0.000 2.081 206 R HA -0.109 4.542 4.340 0.518 0.000 0.235 206 R C 1.982 178.246 176.300 -0.060 0.000 1.131 206 R CA 2.135 58.200 56.100 -0.059 0.000 0.960 206 R CB -0.374 29.859 30.300 -0.111 0.000 0.856 206 R HN 0.243 nan 8.270 nan 0.000 0.436 207 T N 0.455 114.962 114.554 -0.078 0.000 2.746 207 T HA -0.126 4.535 4.350 0.518 0.000 0.267 207 T C 1.394 176.063 174.700 -0.053 0.000 1.039 207 T CA 1.511 63.544 62.100 -0.112 0.000 1.142 207 T CB -0.268 68.516 68.868 -0.140 0.000 0.866 207 T HN 0.147 nan 8.240 nan 0.000 0.444 208 F N 1.546 121.439 119.950 -0.094 0.000 2.163 208 F HA 0.001 4.839 4.527 0.519 0.000 0.297 208 F C 2.742 178.502 175.800 -0.067 0.000 1.094 208 F CA 0.871 58.830 58.000 -0.068 0.000 1.290 208 F CB -0.506 38.462 39.000 -0.053 0.000 1.017 208 F HN 0.147 nan 8.300 nan 0.000 0.483 209 Q N -0.107 119.756 119.800 0.106 0.000 2.119 209 Q HA -0.200 4.450 4.340 0.518 0.000 0.201 209 Q C 1.874 177.866 176.000 -0.014 0.000 0.972 209 Q CA 1.406 57.226 55.803 0.029 0.000 0.847 209 Q CB -0.318 28.428 28.738 0.013 0.000 0.903 209 Q HN 0.510 nan 8.270 nan 0.000 0.433 210 E N 0.262 120.442 120.200 -0.032 0.000 2.409 210 E HA -0.095 4.566 4.350 0.518 0.000 0.198 210 E C 1.084 177.646 176.600 -0.063 0.000 1.024 210 E CA 0.480 56.851 56.400 -0.048 0.000 0.861 210 E CB 0.294 29.960 29.700 -0.057 0.000 0.788 210 E HN 0.118 nan 8.360 nan 0.000 0.521 211 K N -0.744 119.605 120.400 -0.085 0.000 2.358 211 K HA 0.127 4.758 4.320 0.518 0.000 0.197 211 K C 0.863 177.416 176.600 -0.079 0.000 1.025 211 K CA 0.602 56.825 56.287 -0.107 0.000 1.104 211 K CB 1.497 33.882 32.500 -0.191 0.000 0.855 211 K HN 0.200 nan 8.250 nan 0.000 0.531 212 G N 1.704 110.472 108.800 -0.052 0.000 2.144 212 G HA2 -0.167 4.104 3.960 0.518 0.000 0.218 212 G HA3 -0.167 4.104 3.960 0.518 0.000 0.218 212 G C -0.093 174.785 174.900 -0.036 0.000 0.988 212 G CA -0.502 44.572 45.100 -0.043 0.000 0.659 212 G HN 0.135 nan 8.290 nan 0.000 0.522 213 I N 1.305 121.869 120.570 -0.010 0.000 2.315 213 I HA 0.377 4.857 4.170 0.518 0.000 0.291 213 I C 0.635 176.749 176.117 -0.005 0.000 1.006 213 I CA -1.717 59.595 61.300 0.020 0.000 1.265 213 I CB 1.079 39.164 38.000 0.142 0.000 1.387 213 I HN 0.132 nan 8.210 nan 0.000 0.475 214 L N 7.431 128.595 121.223 -0.098 0.000 2.597 214 L HA 0.396 5.046 4.340 0.518 0.000 0.271 214 L C 0.130 176.888 176.870 -0.188 0.000 1.157 214 L CA 0.538 55.244 54.840 -0.224 0.000 0.928 214 L CB -0.510 41.286 42.059 -0.439 0.000 1.216 214 L HN 0.750 nan 8.230 nan 0.000 0.481 215 A N 3.566 126.357 122.820 -0.048 0.000 2.587 215 A HA 0.891 5.521 4.320 0.518 0.000 0.293 215 A C 0.096 177.758 177.584 0.131 0.000 1.087 215 A CA -0.078 52.002 52.037 0.071 0.000 0.692 215 A CB 0.976 19.988 19.000 0.019 0.000 1.291 215 A HN 1.788 nan 8.150 nan 0.000 0.407 216 G N 0.157 109.042 108.800 0.141 0.000 2.796 216 G HA2 0.213 4.484 3.960 0.518 0.000 0.571 216 G HA3 0.213 4.484 3.960 0.518 0.000 0.571 216 G C -0.721 174.260 174.900 0.135 0.000 1.370 216 G CA 0.101 45.253 45.100 0.087 0.000 0.856 216 G HN 1.150 nan 8.290 nan 0.000 0.538 217 E N -1.318 118.917 120.200 0.059 0.000 2.433 217 E HA 0.630 5.290 4.350 0.518 0.000 0.273 217 E C 1.059 177.676 176.600 0.028 0.000 0.950 217 E CA -0.364 56.049 56.400 0.022 0.000 0.796 217 E CB 1.649 31.322 29.700 -0.045 0.000 1.330 217 E HN 0.778 nan 8.360 nan 0.000 0.455 218 S N -0.766 114.942 115.700 0.014 0.000 2.446 218 S HA 0.039 4.819 4.470 0.518 0.000 0.225 218 S C 1.364 175.967 174.600 0.006 0.000 1.016 218 S CA 0.184 58.392 58.200 0.014 0.000 0.943 218 S CB -0.469 62.738 63.200 0.012 0.000 0.786 218 S HN 0.527 nan 8.310 nan 0.000 0.508 219 R N 1.529 122.023 120.500 -0.010 0.000 2.738 219 R HA 0.616 5.266 4.340 0.518 0.000 0.268 219 R C 0.604 176.915 176.300 0.019 0.000 1.062 219 R CA 0.364 56.454 56.100 -0.016 0.000 1.158 219 R CB -1.725 28.541 30.300 -0.057 0.000 1.046 219 R HN 0.641 nan 8.270 nan 0.000 0.493 220 T N 0.757 115.322 114.554 0.019 0.000 2.902 220 T HA 0.397 5.058 4.350 0.518 0.000 0.301 220 T C 0.037 174.796 174.700 0.098 0.000 1.012 220 T CA -0.075 62.061 62.100 0.059 0.000 1.151 220 T CB -0.159 68.731 68.868 0.038 0.000 0.946 220 T HN 0.711 nan 8.240 nan 0.000 0.542 221 F N 3.387 123.334 119.950 -0.006 0.000 2.519 221 F HA 0.448 5.288 4.527 0.521 0.000 0.375 221 F C 0.585 176.402 175.800 0.028 0.000 1.084 221 F CA -0.369 57.635 58.000 0.006 0.000 1.147 221 F CB -0.172 38.835 39.000 0.011 0.000 1.088 221 F HN 0.618 nan 8.300 nan 0.000 0.555 222 K N 7.956 128.121 120.400 -0.392 0.000 2.624 222 K HA 0.437 5.067 4.320 0.518 0.000 0.200 222 K C -3.071 173.316 176.600 -0.355 0.000 1.036 222 K CA -1.608 54.491 56.287 -0.314 0.000 1.029 222 K CB -0.347 32.108 32.500 -0.074 0.000 1.317 222 K HN 0.502 nan 8.250 nan 0.000 0.555 223 P HA 0.260 nan 4.420 nan 0.000 0.271 223 P C -0.608 176.627 177.300 -0.108 0.000 1.216 223 P CA 0.430 63.267 63.100 -0.438 0.000 0.776 223 P CB 0.462 31.909 31.700 -0.422 0.000 0.881 224 H N 0.758 119.708 119.070 -0.200 0.000 3.014 224 H HA 0.425 5.290 4.556 0.514 0.000 0.337 224 H C -1.912 173.359 175.328 -0.096 0.000 1.320 224 H CA -1.118 54.797 56.048 -0.221 0.000 1.128 224 H CB 0.945 30.201 29.762 -0.844 0.000 1.862 224 H HN 0.256 nan 8.280 nan 0.000 0.536 225 L N 2.190 123.413 121.223 0.001 0.000 2.356 225 L HA 0.323 4.973 4.340 0.518 0.000 0.264 225 L C -0.393 176.519 176.870 0.069 0.000 1.029 225 L CA 0.011 54.776 54.840 -0.125 0.000 0.897 225 L CB 0.846 42.702 42.059 -0.337 0.000 1.256 225 L HN 0.751 nan 8.230 nan 0.000 0.444 226 T N 5.182 119.752 114.554 0.026 0.000 2.928 226 T HA 0.120 4.780 4.350 0.518 0.000 0.305 226 T C 0.829 175.642 174.700 0.189 0.000 1.035 226 T CA 0.719 62.890 62.100 0.118 0.000 1.145 226 T CB 0.169 69.070 68.868 0.054 0.000 0.963 226 T HN 0.523 nan 8.240 nan 0.000 0.545 227 F N 0.438 120.453 119.950 0.109 0.000 2.784 227 F HA 0.499 5.361 4.527 0.559 0.000 0.323 227 F C -0.029 175.822 175.800 0.085 0.000 1.085 227 F CA -0.949 57.141 58.000 0.149 0.000 1.196 227 F CB 0.219 39.246 39.000 0.045 0.000 1.053 227 F HN 0.477 nan 8.300 nan 0.000 0.578 228 M N 0.433 119.850 119.600 -0.305 0.000 2.562 228 M HA 0.584 5.375 4.480 0.518 0.000 0.281 228 M C -2.135 174.067 176.300 -0.165 0.000 1.195 228 M CA -0.708 54.495 55.300 -0.162 0.000 0.888 228 M CB 2.785 35.326 32.600 -0.098 0.000 1.731 228 M HN -0.044 nan 8.290 nan 0.000 0.493 229 K N 2.268 122.632 120.400 -0.060 0.000 2.581 229 K HA 0.456 5.087 4.320 0.518 0.000 0.249 229 K C 0.033 176.632 176.600 -0.002 0.000 0.966 229 K CA -0.612 55.659 56.287 -0.028 0.000 0.811 229 K CB 2.675 35.173 32.500 -0.004 0.000 1.223 229 K HN 0.758 nan 8.250 nan 0.000 0.438 230 L N 0.915 122.144 121.223 0.010 0.000 2.131 230 L HA -0.211 4.440 4.340 0.518 0.000 0.210 230 L C 2.182 179.076 176.870 0.039 0.000 1.092 230 L CA 1.651 56.511 54.840 0.033 0.000 0.759 230 L CB -0.473 41.616 42.059 0.049 0.000 0.903 230 L HN 0.725 nan 8.230 nan 0.000 0.435 231 S N -0.560 115.158 115.700 0.030 0.000 2.440 231 S HA -0.234 4.546 4.470 0.518 0.000 0.238 231 S C 1.885 176.494 174.600 0.014 0.000 1.010 231 S CA 0.986 59.199 58.200 0.022 0.000 0.972 231 S CB -0.318 62.888 63.200 0.009 0.000 0.774 231 S HN 0.374 nan 8.310 nan 0.000 0.501 232 K N 1.284 121.692 120.400 0.012 0.000 2.362 232 K HA 0.189 4.820 4.320 0.518 0.000 0.200 232 K C 0.379 176.986 176.600 0.012 0.000 1.046 232 K CA 0.776 57.068 56.287 0.007 0.000 0.952 232 K CB -0.070 32.432 32.500 0.004 0.000 0.753 232 K HN 0.488 nan 8.250 nan 0.000 0.466 233 A N 0.935 123.769 122.820 0.025 0.000 2.893 233 A HA 0.304 4.935 4.320 0.518 0.000 0.333 233 A C -2.305 175.308 177.584 0.049 0.000 1.152 233 A CA -1.199 50.858 52.037 0.033 0.000 0.782 233 A CB 0.625 19.646 19.000 0.036 0.000 1.108 233 A HN -0.048 nan 8.150 nan 0.000 0.469 234 P HA -0.162 nan 4.420 nan 0.000 0.218 234 P C 1.447 178.801 177.300 0.089 0.000 1.149 234 P CA 1.208 64.338 63.100 0.049 0.000 0.817 234 P CB -0.055 31.654 31.700 0.015 0.000 0.785 235 M N -1.681 117.964 119.600 0.076 0.000 2.460 235 M HA -0.072 4.718 4.480 0.518 0.000 0.263 235 M C 1.913 178.281 176.300 0.114 0.000 1.071 235 M CA 1.129 56.483 55.300 0.091 0.000 1.096 235 M CB -0.723 31.912 32.600 0.059 0.000 1.408 235 M HN -0.077 nan 8.290 nan 0.000 0.463 236 L N -1.445 119.844 121.223 0.111 0.000 2.017 236 L HA -0.217 4.434 4.340 0.518 0.000 0.208 236 L C 2.367 179.315 176.870 0.130 0.000 1.073 236 L CA 1.614 56.512 54.840 0.097 0.000 0.745 236 L CB -0.596 41.509 42.059 0.078 0.000 0.894 236 L HN 0.474 nan 8.230 nan 0.000 0.432 237 W N 1.544 122.846 121.300 0.003 0.000 2.315 237 W HA -0.263 4.708 4.660 0.517 0.000 0.323 237 W C 2.514 179.034 176.519 0.002 0.000 1.233 237 W CA 1.451 58.798 57.345 0.002 0.000 1.267 237 W CB 0.047 29.508 29.460 0.001 0.000 1.160 237 W HN -0.094 nan 8.180 nan 0.000 0.474 238 K N 0.699 121.424 120.400 0.541 0.000 2.366 238 K HA -0.209 4.421 4.320 0.518 0.000 0.202 238 K C 0.855 177.548 176.600 0.154 0.000 1.045 238 K CA 1.922 58.455 56.287 0.409 0.000 0.934 238 K CB -0.678 31.971 32.500 0.247 0.000 0.746 238 K HN 0.500 nan 8.250 nan 0.000 0.470 239 K N -1.627 118.811 120.400 0.063 0.000 2.972 239 K HA 0.313 4.943 4.320 0.518 0.000 0.209 239 K C 0.491 177.051 176.600 -0.068 0.000 1.128 239 K CA 0.170 56.454 56.287 -0.006 0.000 1.024 239 K CB 0.565 33.075 32.500 0.017 0.000 0.754 239 K HN 0.014 nan 8.250 nan 0.000 0.454 240 G N 0.274 108.975 108.800 -0.164 0.000 2.176 240 G HA2 -0.238 4.032 3.960 0.518 0.000 0.253 240 G HA3 -0.238 4.032 3.960 0.518 0.000 0.253 240 G C -0.071 174.734 174.900 -0.158 0.000 0.979 240 G CA 0.067 45.045 45.100 -0.203 0.000 0.641 240 G HN 0.224 nan 8.290 nan 0.000 0.530 241 V N 1.294 121.145 119.914 -0.105 0.000 2.304 241 V HA 0.486 4.916 4.120 0.518 0.000 0.269 241 V C 1.108 177.173 176.094 -0.048 0.000 1.036 241 V CA -0.158 62.108 62.300 -0.057 0.000 0.840 241 V CB 0.927 32.742 31.823 -0.012 0.000 1.036 241 V HN 0.397 nan 8.190 nan 0.000 0.466 242 R N 3.173 123.631 120.500 -0.069 0.000 2.535 242 R HA 0.286 4.937 4.340 0.518 0.000 0.323 242 R C -0.052 176.256 176.300 0.013 0.000 0.979 242 R CA -0.310 55.768 56.100 -0.036 0.000 1.120 242 R CB 0.736 30.950 30.300 -0.144 0.000 1.306 242 R HN 0.725 nan 8.270 nan 0.000 0.540 243 K N -0.508 119.897 120.400 0.008 0.000 2.575 243 K HA 0.333 4.963 4.320 0.518 0.000 0.279 243 K C -1.124 175.492 176.600 0.027 0.000 0.969 243 K CA -0.707 55.593 56.287 0.022 0.000 0.868 243 K CB 0.918 33.427 32.500 0.015 0.000 1.457 243 K HN -0.138 nan 8.250 nan 0.000 0.426 244 I N 2.691 123.288 120.570 0.045 0.000 2.379 244 I HA 0.080 4.561 4.170 0.518 0.000 0.290 244 I C 0.125 176.285 176.117 0.071 0.000 1.063 244 I CA -0.363 60.984 61.300 0.078 0.000 1.351 244 I CB 0.783 38.852 38.000 0.115 0.000 1.410 244 I HN 0.470 nan 8.210 nan 0.000 0.505 245 E N 8.633 128.849 120.200 0.027 0.000 2.406 245 E HA 0.010 4.670 4.350 0.518 0.000 0.258 245 E C -1.627 174.875 176.600 -0.163 0.000 1.043 245 E CA -1.269 55.105 56.400 -0.043 0.000 0.929 245 E CB 0.518 30.190 29.700 -0.047 0.000 0.969 245 E HN 0.397 nan 8.360 nan 0.000 0.462 246 P HA -0.129 nan 4.420 nan 0.000 0.218 246 P C 1.385 178.242 177.300 -0.737 0.000 1.148 246 P CA 1.056 63.810 63.100 -0.576 0.000 0.822 246 P CB 0.222 31.791 31.700 -0.219 0.000 0.784 247 G N -0.180 108.405 108.800 -0.359 0.000 2.462 247 G HA2 -0.225 4.045 3.960 0.518 0.000 0.220 247 G HA3 -0.225 4.045 3.960 0.518 0.000 0.220 247 G C 1.435 176.193 174.900 -0.236 0.000 1.121 247 G CA 0.399 45.348 45.100 -0.251 0.000 0.758 247 G HN 0.251 nan 8.290 nan 0.000 0.559 248 L N -0.442 120.629 121.223 -0.253 0.000 2.131 248 L HA -0.038 4.613 4.340 0.518 0.000 0.210 248 L C 2.129 179.019 176.870 0.034 0.000 1.092 248 L CA 0.970 55.767 54.840 -0.073 0.000 0.759 248 L CB -0.260 41.812 42.059 0.021 0.000 0.903 248 L HN 0.587 nan 8.230 nan 0.000 0.435 249 Y N -2.953 117.408 120.300 0.102 0.000 2.636 249 Y HA 0.278 5.097 4.550 0.449 0.000 0.260 249 Y C 1.773 177.770 175.900 0.163 0.000 1.177 249 Y CA -0.775 57.418 58.100 0.155 0.000 1.209 249 Y CB -0.942 37.596 38.460 0.130 0.000 1.166 249 Y HN 0.084 nan 8.280 nan 0.000 0.531 250 E N 1.475 121.680 120.200 0.009 0.000 2.097 250 E HA -0.297 4.364 4.350 0.518 0.000 0.196 250 E C 1.455 178.080 176.600 0.041 0.000 1.000 250 E CA 2.132 58.535 56.400 0.005 0.000 0.804 250 E CB 0.006 29.664 29.700 -0.070 0.000 0.740 250 E HN 0.755 nan 8.360 nan 0.000 0.454 251 Q N -1.212 118.581 119.800 -0.010 0.000 2.364 251 Q HA -0.093 4.558 4.340 0.518 0.000 0.207 251 Q C 0.865 176.607 176.000 -0.430 0.000 0.970 251 Q CA 0.717 56.374 55.803 -0.244 0.000 0.888 251 Q CB 0.132 28.625 28.738 -0.408 0.000 0.951 251 Q HN 0.338 nan 8.270 nan 0.000 0.469 252 F N -1.377 118.574 119.950 0.002 0.000 2.639 252 F HA 0.136 4.657 4.527 -0.011 0.000 0.302 252 F C 1.369 177.222 175.800 0.087 0.000 1.097 252 F CA -0.374 57.621 58.000 -0.008 0.000 1.294 252 F CB 0.294 39.287 39.000 -0.012 0.000 1.027 252 F HN -0.004 nan 8.300 nan 0.000 0.550 253 I N 0.408 121.099 120.570 0.202 0.000 2.335 253 I HA -0.263 4.218 4.170 0.518 0.000 0.251 253 I C 0.808 176.971 176.117 0.075 0.000 1.129 253 I CA 1.850 63.254 61.300 0.173 0.000 1.402 253 I CB -0.034 38.057 38.000 0.151 0.000 1.069 253 I HN -0.054 nan 8.210 nan 0.000 0.424 254 D N -1.997 118.407 120.400 0.006 0.000 2.891 254 D HA 0.116 5.066 4.640 0.518 0.000 0.332 254 D C -0.634 175.520 176.300 -0.245 0.000 1.369 254 D CA -0.188 53.735 54.000 -0.129 0.000 0.827 254 D CB -0.109 40.738 40.800 0.077 0.000 1.141 254 D HN 0.205 nan 8.370 nan 0.000 0.464 255 H N 0.418 119.300 119.070 -0.313 0.000 2.620 255 H HA 0.392 5.285 4.556 0.561 0.000 0.313 255 H C -0.068 175.020 175.328 -0.400 0.000 1.075 255 H CA -0.554 55.279 56.048 -0.358 0.000 1.397 255 H CB 0.538 30.058 29.762 -0.404 0.000 1.446 255 H HN -0.199 nan 8.280 nan 0.000 0.493 256 R N 4.960 125.081 120.500 -0.633 0.000 2.248 256 R HA 0.090 4.741 4.340 0.518 0.000 0.337 256 R C -0.380 175.602 176.300 -0.531 0.000 1.085 256 R CA 0.205 56.135 56.100 -0.284 0.000 0.934 256 R CB -0.814 29.446 30.300 -0.067 0.000 1.034 256 R HN 0.686 nan 8.270 nan 0.000 0.465 257 F N 2.105 122.001 119.950 -0.090 0.000 2.187 257 F HA 0.270 5.083 4.527 0.478 0.000 0.295 257 F C 1.699 177.512 175.800 0.021 0.000 1.091 257 F CA 1.552 59.556 58.000 0.007 0.000 1.308 257 F CB 0.083 39.130 39.000 0.078 0.000 1.030 257 F HN 0.756 nan 8.300 nan 0.000 0.487 258 G N -0.515 108.431 108.800 0.245 0.000 2.362 258 G HA2 0.273 4.544 3.960 0.518 0.000 0.288 258 G HA3 0.273 4.544 3.960 0.518 0.000 0.288 258 G C -1.851 173.177 174.900 0.212 0.000 1.305 258 G CA -1.125 44.072 45.100 0.161 0.000 0.910 258 G HN -0.053 nan 8.290 nan 0.000 0.518 259 E N -0.204 120.080 120.200 0.139 0.000 2.222 259 E HA 0.597 5.257 4.350 0.518 0.000 0.267 259 E C -0.820 175.861 176.600 0.135 0.000 0.884 259 E CA -0.733 55.731 56.400 0.107 0.000 0.764 259 E CB 2.439 32.145 29.700 0.011 0.000 1.169 259 E HN 0.543 nan 8.360 nan 0.000 0.413 260 E N 2.319 122.633 120.200 0.191 0.000 2.151 260 E HA 0.381 5.042 4.350 0.518 0.000 0.275 260 E C -1.072 175.597 176.600 0.114 0.000 0.936 260 E CA -0.441 56.072 56.400 0.188 0.000 0.777 260 E CB 0.715 30.617 29.700 0.337 0.000 1.108 260 E HN 0.464 nan 8.360 nan 0.000 0.401 261 I N 4.826 125.441 120.570 0.075 0.000 2.342 261 I HA 0.159 4.640 4.170 0.518 0.000 0.291 261 I C 0.048 176.252 176.117 0.144 0.000 1.010 261 I CA -1.053 60.287 61.300 0.067 0.000 1.308 261 I CB 0.810 38.781 38.000 -0.047 0.000 1.400 261 I HN 0.496 nan 8.210 nan 0.000 0.488 262 L N 8.013 129.345 121.223 0.182 0.000 2.513 262 L HA -0.054 4.597 4.340 0.518 0.000 0.272 262 L C -0.374 176.676 176.870 0.299 0.000 1.187 262 L CA 1.211 56.181 54.840 0.217 0.000 0.895 262 L CB -0.004 42.169 42.059 0.191 0.000 1.147 262 L HN 0.617 nan 8.230 nan 0.000 0.483 263 Y N 2.346 122.712 120.300 0.110 0.000 3.309 263 Y HA 0.267 5.127 4.550 0.517 0.000 0.164 263 Y C 0.257 176.208 175.900 0.084 0.000 0.908 263 Y CA 0.124 58.283 58.100 0.098 0.000 1.843 263 Y CB -0.141 38.363 38.460 0.073 0.000 1.407 263 Y HN 0.619 nan 8.280 nan 0.000 0.308 264 Q N 1.945 121.753 119.800 0.014 0.000 2.259 264 Q HA 0.562 5.213 4.340 0.518 0.000 0.249 264 Q C -1.365 174.648 176.000 0.021 0.000 0.914 264 Q CA -0.301 55.453 55.803 -0.082 0.000 0.904 264 Q CB 0.879 29.619 28.738 0.002 0.000 1.213 264 Q HN 0.445 nan 8.270 nan 0.000 0.428 265 I N 3.278 123.851 120.570 0.005 0.000 2.447 265 I HA 0.303 4.783 4.170 0.518 0.000 0.287 265 I C -1.021 175.122 176.117 0.043 0.000 1.023 265 I CA -0.818 60.513 61.300 0.051 0.000 1.083 265 I CB 1.870 39.905 38.000 0.058 0.000 1.245 265 I HN 0.500 nan 8.210 nan 0.000 0.434 266 D N 5.712 126.146 120.400 0.057 0.000 2.185 266 D HA 0.387 5.338 4.640 0.518 0.000 0.247 266 D C -0.732 175.541 176.300 -0.046 0.000 1.027 266 D CA -0.437 53.584 54.000 0.035 0.000 0.861 266 D CB 2.919 43.791 40.800 0.121 0.000 1.202 266 D HN 0.174 nan 8.370 nan 0.000 0.453 267 L N 2.320 123.524 121.223 -0.032 0.000 2.255 267 L HA 0.335 4.985 4.340 0.518 0.000 0.289 267 L C -1.167 175.642 176.870 -0.101 0.000 1.046 267 L CA -0.382 54.429 54.840 -0.048 0.000 0.816 267 L CB 0.291 42.390 42.059 0.066 0.000 1.197 267 L HN 0.356 nan 8.230 nan 0.000 0.427 268 C N 2.756 121.820 119.300 -0.393 0.000 2.411 268 C HA 0.624 5.394 4.460 0.518 0.000 0.330 268 C C 0.507 175.202 174.990 -0.492 0.000 1.224 268 C CA -0.703 57.965 59.018 -0.583 0.000 1.770 268 C CB 1.460 28.378 27.740 -1.369 0.000 2.297 268 C HN 0.842 nan 8.230 nan 0.000 0.507 269 S N 2.551 118.056 115.700 -0.326 0.000 2.489 269 S HA 0.289 5.070 4.470 0.518 0.000 0.277 269 S C 0.958 175.433 174.600 -0.209 0.000 1.230 269 S CA -0.490 57.321 58.200 -0.649 0.000 1.053 269 S CB 0.361 63.294 63.200 -0.446 0.000 0.955 269 S HN 0.692 nan 8.310 nan 0.000 0.488 270 M N 4.330 123.826 119.600 -0.173 0.000 2.254 270 M HA 0.053 4.843 4.480 0.518 0.000 0.265 270 M C 1.178 177.506 176.300 0.046 0.000 1.066 270 M CA 1.400 56.764 55.300 0.106 0.000 1.123 270 M CB -0.150 32.477 32.600 0.046 0.000 1.388 270 M HN 0.628 nan 8.290 nan 0.000 0.425 271 L N -1.180 119.992 121.223 -0.084 0.000 2.575 271 L HA 0.145 4.796 4.340 0.518 0.000 0.228 271 L C 0.709 177.529 176.870 -0.083 0.000 1.075 271 L CA -0.061 54.740 54.840 -0.066 0.000 0.867 271 L CB 0.184 42.203 42.059 -0.066 0.000 1.097 271 L HN 0.069 nan 8.230 nan 0.000 0.485 272 K N 1.149 121.472 120.400 -0.129 0.000 2.149 272 K HA 0.080 4.711 4.320 0.518 0.000 0.245 272 K C 0.171 176.719 176.600 -0.086 0.000 1.024 272 K CA -0.246 55.949 56.287 -0.154 0.000 0.899 272 K CB 0.581 32.872 32.500 -0.347 0.000 1.038 272 K HN -0.160 nan 8.250 nan 0.000 0.496 273 K N 1.950 122.307 120.400 -0.072 0.000 2.448 273 K HA -0.037 4.593 4.320 0.518 0.000 0.278 273 K C -0.410 176.189 176.600 -0.002 0.000 1.009 273 K CA 0.351 56.617 56.287 -0.034 0.000 0.995 273 K CB 0.494 32.985 32.500 -0.015 0.000 0.917 273 K HN 0.247 nan 8.250 nan 0.000 0.481 274 K N 2.999 123.368 120.400 -0.052 0.000 2.276 274 K HA -0.007 4.624 4.320 0.518 0.000 0.259 274 K C 0.152 176.748 176.600 -0.006 0.000 1.001 274 K CA -0.014 56.227 56.287 -0.077 0.000 0.927 274 K CB 0.590 32.979 32.500 -0.185 0.000 0.969 274 K HN 0.592 nan 8.250 nan 0.000 0.490 275 Q N 0.280 120.090 119.800 0.015 0.000 2.492 275 Q HA -0.060 4.591 4.340 0.518 0.000 0.238 275 Q C 1.323 177.342 176.000 0.031 0.000 1.045 275 Q CA 0.062 55.892 55.803 0.045 0.000 0.934 275 Q CB 0.709 29.497 28.738 0.083 0.000 1.276 275 Q HN 0.650 nan 8.270 nan 0.000 0.521 276 S N 1.326 117.046 115.700 0.034 0.000 2.374 276 S HA -0.183 4.598 4.470 0.518 0.000 0.227 276 S C 1.300 175.918 174.600 0.030 0.000 1.037 276 S CA 1.989 60.205 58.200 0.026 0.000 1.024 276 S CB -0.259 62.956 63.200 0.025 0.000 0.861 276 S HN 0.780 nan 8.310 nan 0.000 0.456 277 N N 0.465 119.192 118.700 0.045 0.000 2.515 277 N HA 0.164 5.215 4.740 0.518 0.000 0.191 277 N C 1.178 176.728 175.510 0.066 0.000 1.182 277 N CA 1.153 54.235 53.050 0.054 0.000 0.879 277 N CB -0.668 37.852 38.487 0.056 0.000 0.984 277 N HN 0.582 nan 8.380 nan 0.000 0.453 278 G N -1.254 107.573 108.800 0.045 0.000 2.195 278 G HA2 -0.323 3.947 3.960 0.518 0.000 0.246 278 G HA3 -0.323 3.947 3.960 0.518 0.000 0.246 278 G C -0.252 174.653 174.900 0.008 0.000 0.984 278 G CA 0.284 45.387 45.100 0.006 0.000 0.633 278 G HN 0.491 nan 8.290 nan 0.000 0.525 279 Y N 1.019 121.287 120.300 -0.054 0.000 2.298 279 Y HA 0.601 5.460 4.550 0.515 0.000 0.329 279 Y C 0.990 176.852 175.900 -0.065 0.000 1.293 279 Y CA -1.410 56.680 58.100 -0.017 0.000 1.388 279 Y CB 0.228 38.722 38.460 0.056 0.000 1.309 279 Y HN 0.217 nan 8.280 nan 0.000 0.544 280 Y N 2.810 122.696 120.300 -0.690 0.000 2.652 280 Y HA -0.024 4.835 4.550 0.515 0.000 0.344 280 Y C 1.009 176.744 175.900 -0.274 0.000 1.254 280 Y CA 0.401 58.217 58.100 -0.473 0.000 1.480 280 Y CB -0.014 38.092 38.460 -0.591 0.000 1.345 280 Y HN 0.506 nan 8.280 nan 0.000 0.617 281 H N 2.670 121.704 119.070 -0.059 0.000 3.004 281 H HA 0.047 4.913 4.556 0.517 0.000 0.316 281 H C -1.099 174.208 175.328 -0.034 0.000 1.014 281 H CA -0.068 55.966 56.048 -0.025 0.000 1.454 281 H CB 0.312 30.059 29.762 -0.025 0.000 1.472 281 H HN 0.654 nan 8.280 nan 0.000 0.571 282 C N 6.845 125.952 119.300 -0.321 0.000 2.298 282 C HA 0.138 4.908 4.460 0.518 0.000 0.323 282 C C 1.520 176.415 174.990 -0.159 0.000 1.284 282 C CA -0.885 58.048 59.018 -0.141 0.000 1.577 282 C CB 0.899 28.625 27.740 -0.024 0.000 2.249 282 C HN 0.845 nan 8.230 nan 0.000 0.497 283 E N 1.449 121.674 120.200 0.042 0.000 2.076 283 E HA -0.009 4.651 4.350 0.518 0.000 0.190 283 E C 0.876 177.494 176.600 0.030 0.000 0.979 283 E CA 0.922 57.377 56.400 0.092 0.000 0.807 283 E CB 0.138 29.932 29.700 0.157 0.000 0.761 283 E HN 0.850 nan 8.360 nan 0.000 0.454 284 S N -1.355 114.358 115.700 0.022 0.000 2.611 284 S HA 0.619 5.399 4.470 0.518 0.000 0.268 284 S C -0.720 173.890 174.600 0.017 0.000 1.156 284 S CA -0.955 57.254 58.200 0.014 0.000 0.817 284 S CB 2.183 65.393 63.200 0.017 0.000 1.122 284 S HN -0.070 nan 8.310 nan 0.000 0.466 285 S N 0.400 116.106 115.700 0.010 0.000 2.556 285 S HA 0.792 5.572 4.470 0.518 0.000 0.271 285 S C -0.698 173.895 174.600 -0.011 0.000 1.135 285 S CA -0.833 57.370 58.200 0.006 0.000 0.858 285 S CB 1.180 64.382 63.200 0.002 0.000 1.114 285 S HN 1.131 nan 8.310 nan 0.000 0.468 286 I N -1.589 118.968 120.570 -0.022 0.000 3.067 286 I HA 0.942 5.422 4.170 0.518 0.000 0.312 286 I C -1.243 174.795 176.117 -0.132 0.000 1.073 286 I CA -1.217 60.052 61.300 -0.052 0.000 1.016 286 I CB 1.675 39.665 38.000 -0.017 0.000 1.227 286 I HN 0.348 nan 8.210 nan 0.000 0.456 287 V N 3.451 123.245 119.914 -0.200 0.000 2.656 287 V HA 0.369 4.800 4.120 0.518 0.000 0.307 287 V C 0.477 176.414 176.094 -0.263 0.000 1.051 287 V CA -0.404 61.635 62.300 -0.434 0.000 0.893 287 V CB 1.958 33.381 31.823 -0.666 0.000 0.999 287 V HN 0.683 nan 8.190 nan 0.000 0.426 288 I N 2.120 122.553 120.570 -0.228 0.000 2.726 288 I HA 0.279 4.759 4.170 0.518 0.000 0.243 288 I C 1.594 177.741 176.117 0.050 0.000 1.082 288 I CA 1.454 62.738 61.300 -0.027 0.000 1.447 288 I CB -1.027 37.000 38.000 0.046 0.000 1.250 288 I HN 0.895 nan 8.210 nan 0.000 0.453 289 G N 3.542 112.465 108.800 0.206 0.000 2.946 289 G HA2 -0.231 4.040 3.960 0.518 0.000 0.333 289 G HA3 -0.231 4.040 3.960 0.518 0.000 0.333 289 G C 0.125 175.187 174.900 0.270 0.000 0.155 289 G CA 0.476 45.847 45.100 0.451 0.000 1.247 289 G HN 0.659 nan 8.290 nan 0.000 0.506 290 E N 0.000 120.352 120.200 0.253 0.000 2.725 290 E HA 0.000 4.661 4.350 0.518 0.000 0.291 290 E CA 0.000 56.597 56.400 0.328 0.000 0.976 290 E CB 0.000 29.814 29.700 0.191 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440