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 1w9e_1_B DATA FIRST_RESID 110 DATA SEQUENCE MDPREVILCK DQDGKIGLRL KSIDNGIFVQ LVQANSPASL VGLRFGDQVL DATA SEQUENCE QINGENCAGW SSDKAHKVLK QAFGEKITMT IRDRPFERTI TMHKDSTGHV DATA SEQUENCE GFIFKNGKIT SIVKDSSAAR NGLLTEHNIC EINGQNVIGL KDSQIADILS DATA SEQUENCE TSGTVVTITI MPAF 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 110 M HA 0.000 nan 4.480 nan 0.000 0.227 110 M C 0.000 176.281 176.300 -0.032 0.000 1.140 110 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 110 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 111 D N 5.893 126.277 120.400 -0.027 0.000 2.382 111 D HA 0.389 5.029 4.640 0.000 0.000 0.245 111 D C -2.128 174.151 176.300 -0.035 0.000 1.120 111 D CA -0.389 53.593 54.000 -0.031 0.000 0.890 111 D CB 0.976 41.761 40.800 -0.026 0.000 1.201 111 D HN 0.305 nan 8.370 nan 0.000 0.433 112 P HA 0.188 nan 4.420 nan 0.000 0.274 112 P C -0.335 176.942 177.300 -0.040 0.000 1.260 112 P CA -0.296 62.773 63.100 -0.051 0.000 0.793 112 P CB 0.661 32.322 31.700 -0.064 0.000 1.048 113 R N -1.067 119.409 120.500 -0.040 0.000 2.808 113 R HA 0.666 5.006 4.340 0.000 0.000 0.272 113 R C -1.159 175.121 176.300 -0.034 0.000 0.995 113 R CA -0.946 55.136 56.100 -0.031 0.000 0.917 113 R CB 1.319 31.607 30.300 -0.021 0.000 1.217 113 R HN 0.165 nan 8.270 nan 0.000 0.471 114 E N 1.123 121.307 120.200 -0.027 0.000 2.191 114 E HA 0.391 4.741 4.350 0.000 0.000 0.278 114 E C -0.638 175.951 176.600 -0.018 0.000 0.972 114 E CA -0.763 55.622 56.400 -0.026 0.000 0.804 114 E CB 2.202 31.888 29.700 -0.023 0.000 1.110 114 E HN 0.526 nan 8.360 nan 0.000 0.394 115 V N -0.008 119.895 119.914 -0.018 0.000 2.914 115 V HA 0.667 4.787 4.120 0.000 0.000 0.314 115 V C -0.509 175.580 176.094 -0.007 0.000 1.084 115 V CA -0.869 61.425 62.300 -0.010 0.000 0.963 115 V CB 1.716 33.534 31.823 -0.007 0.000 1.025 115 V HN 0.607 nan 8.190 nan 0.000 0.432 116 I N 3.684 124.252 120.570 -0.003 0.000 2.439 116 I HA 0.482 4.652 4.170 0.000 0.000 0.285 116 I C -1.154 174.964 176.117 0.002 0.000 1.021 116 I CA -0.441 60.858 61.300 -0.001 0.000 1.091 116 I CB 1.816 39.814 38.000 -0.003 0.000 1.242 116 I HN 0.474 nan 8.210 nan 0.000 0.439 117 L N 5.854 127.080 121.223 0.005 0.000 2.344 117 L HA 0.506 4.846 4.340 0.000 0.000 0.272 117 L C -0.360 176.513 176.870 0.005 0.000 1.035 117 L CA -0.301 54.544 54.840 0.008 0.000 0.807 117 L CB 1.684 43.752 42.059 0.015 0.000 1.237 117 L HN 0.591 nan 8.230 nan 0.000 0.442 118 C N 2.599 121.902 119.300 0.005 0.000 2.340 118 C HA 0.436 4.896 4.460 0.000 0.000 0.323 118 C C 0.119 175.112 174.990 0.004 0.000 1.260 118 C CA -1.126 57.892 59.018 -0.000 0.000 1.464 118 C CB 0.172 27.909 27.740 -0.004 0.000 2.156 118 C HN 0.755 nan 8.230 nan 0.000 0.476 119 K N 3.797 124.198 120.400 0.003 0.000 2.440 119 K HA 0.089 4.409 4.320 0.000 0.000 0.270 119 K C 0.143 176.747 176.600 0.006 0.000 0.980 119 K CA 0.286 56.577 56.287 0.008 0.000 0.953 119 K CB 0.557 33.060 32.500 0.006 0.000 0.925 119 K HN 0.675 nan 8.250 nan 0.000 0.497 120 D N 0.841 121.248 120.400 0.011 0.000 2.403 120 D HA -0.022 4.618 4.640 0.000 0.000 0.278 120 D C 1.254 177.559 176.300 0.008 0.000 1.230 120 D CA -0.257 53.749 54.000 0.010 0.000 1.062 120 D CB 0.429 41.237 40.800 0.014 0.000 1.119 120 D HN 0.371 nan 8.370 nan 0.000 0.557 121 Q N 0.041 119.846 119.800 0.008 0.000 2.172 121 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 121 Q C 0.075 176.081 176.000 0.010 0.000 0.964 121 Q CA 1.139 56.947 55.803 0.007 0.000 0.855 121 Q CB 0.051 28.793 28.738 0.007 0.000 0.918 121 Q HN 0.376 nan 8.270 nan 0.000 0.444 122 D N -0.851 119.556 120.400 0.013 0.000 2.319 122 D HA 0.113 4.753 4.640 0.000 0.000 0.230 122 D C 0.819 177.131 176.300 0.019 0.000 1.094 122 D CA 0.709 54.718 54.000 0.015 0.000 0.856 122 D CB 0.164 40.973 40.800 0.015 0.000 0.915 122 D HN 0.406 nan 8.370 nan 0.000 0.517 123 G N 1.269 110.080 108.800 0.019 0.000 2.166 123 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 123 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 123 G C 0.331 175.249 174.900 0.031 0.000 0.986 123 G CA 0.442 45.556 45.100 0.024 0.000 0.683 123 G HN 0.335 nan 8.290 nan 0.000 0.527 124 K N -0.576 119.842 120.400 0.029 0.000 2.123 124 K HA 0.701 5.021 4.320 0.000 0.000 0.248 124 K C 1.415 178.036 176.600 0.036 0.000 0.969 124 K CA -0.399 55.909 56.287 0.037 0.000 0.882 124 K CB 1.248 33.769 32.500 0.033 0.000 1.080 124 K HN 0.303 nan 8.250 nan 0.000 0.441 125 I N -2.229 118.368 120.570 0.045 0.000 4.082 125 I HA 0.345 4.515 4.170 0.000 0.000 0.337 125 I C 0.600 176.745 176.117 0.046 0.000 1.352 125 I CA -0.394 60.932 61.300 0.042 0.000 1.097 125 I CB 0.743 38.770 38.000 0.045 0.000 1.048 125 I HN 0.765 nan 8.210 nan 0.000 0.393 126 G N 2.432 111.262 108.800 0.050 0.000 2.212 126 G HA2 -0.226 3.734 3.960 0.000 0.000 0.255 126 G HA3 -0.226 3.734 3.960 0.000 0.000 0.255 126 G C -0.665 174.277 174.900 0.069 0.000 1.062 126 G CA 0.316 45.448 45.100 0.053 0.000 0.815 126 G HN 0.389 nan 8.290 nan 0.000 0.497 127 L N -0.331 120.944 121.223 0.086 0.000 2.410 127 L HA 0.861 5.201 4.340 0.000 0.000 0.270 127 L C -0.042 176.925 176.870 0.161 0.000 0.983 127 L CA -1.287 53.619 54.840 0.109 0.000 0.822 127 L CB 1.733 43.849 42.059 0.095 0.000 1.285 127 L HN 0.304 nan 8.230 nan 0.000 0.409 128 R N 4.553 125.163 120.500 0.183 0.000 2.589 128 R HA 0.840 5.180 4.340 0.000 0.000 0.293 128 R C -1.632 174.843 176.300 0.291 0.000 0.963 128 R CA -0.575 55.710 56.100 0.308 0.000 0.905 128 R CB 1.173 31.590 30.300 0.196 0.000 1.144 128 R HN 0.747 nan 8.270 nan 0.000 0.459 129 L N 2.407 123.860 121.223 0.383 0.000 2.301 129 L HA 0.648 4.988 4.340 0.000 0.000 0.264 129 L C -0.746 176.179 176.870 0.091 0.000 1.016 129 L CA -1.060 53.813 54.840 0.055 0.000 0.821 129 L CB 2.222 44.175 42.059 -0.175 0.000 1.346 129 L HN 0.584 nan 8.230 nan 0.000 0.429 130 K N 0.328 120.769 120.400 0.069 0.000 2.525 130 K HA 0.353 4.673 4.320 0.000 0.000 0.254 130 K C -1.260 175.400 176.600 0.101 0.000 0.934 130 K CA -0.403 55.941 56.287 0.094 0.000 0.802 130 K CB 2.250 34.801 32.500 0.084 0.000 1.295 130 K HN 0.530 nan 8.250 nan 0.000 0.433 131 S N 4.564 120.314 115.700 0.083 0.000 2.499 131 S HA 0.469 4.939 4.470 0.000 0.000 0.275 131 S C -0.360 174.268 174.600 0.048 0.000 1.257 131 S CA -0.410 57.843 58.200 0.088 0.000 1.050 131 S CB -0.009 63.237 63.200 0.076 0.000 0.937 131 S HN 0.468 nan 8.310 nan 0.000 0.490 132 I N 3.853 124.464 120.570 0.068 0.000 2.512 132 I HA 0.290 4.461 4.170 0.000 0.000 0.287 132 I C -0.741 175.339 176.117 -0.062 0.000 1.069 132 I CA -0.653 60.560 61.300 -0.146 0.000 1.056 132 I CB 1.892 39.535 38.000 -0.595 0.000 1.229 132 I HN 0.561 nan 8.210 nan 0.000 0.429 133 D N 4.844 125.196 120.400 -0.079 0.000 2.708 133 D HA -0.228 4.412 4.640 0.000 0.000 0.236 133 D C 0.273 176.593 176.300 0.033 0.000 1.146 133 D CA 0.908 54.895 54.000 -0.022 0.000 0.662 133 D CB -0.978 39.800 40.800 -0.037 0.000 1.059 133 D HN 0.824 nan 8.370 nan 0.000 0.428 134 N N -2.178 116.544 118.700 0.036 0.000 2.782 134 N HA -0.172 4.568 4.740 0.000 0.000 0.251 134 N C 0.614 176.131 175.510 0.012 0.000 1.101 134 N CA 1.544 54.613 53.050 0.032 0.000 0.764 134 N CB -1.080 37.420 38.487 0.022 0.000 1.122 134 N HN 0.596 nan 8.380 nan 0.000 0.561 135 G N -0.523 108.311 108.800 0.057 0.000 2.735 135 G HA2 0.761 4.721 3.960 0.000 0.000 0.301 135 G HA3 0.761 4.721 3.960 0.000 0.000 0.301 135 G C -0.490 174.394 174.900 -0.027 0.000 1.279 135 G CA -0.432 44.648 45.100 -0.033 0.000 1.019 135 G HN 0.086 nan 8.290 nan 0.000 0.497 136 I N 0.148 120.547 120.570 -0.284 0.000 2.465 136 I HA 0.526 4.696 4.170 0.000 0.000 0.291 136 I C -1.226 174.604 176.117 -0.479 0.000 1.014 136 I CA -0.623 60.553 61.300 -0.206 0.000 1.093 136 I CB 1.521 39.401 38.000 -0.199 0.000 1.267 136 I HN 0.244 nan 8.210 nan 0.000 0.431 137 F N 4.258 124.142 119.950 -0.110 0.000 2.563 137 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 137 F C 0.241 175.967 175.800 -0.124 0.000 1.076 137 F CA -0.964 56.960 58.000 -0.127 0.000 0.921 137 F CB 1.822 40.723 39.000 -0.164 0.000 1.209 137 F HN -0.032 nan 8.300 nan 0.000 0.462 138 V N 2.381 122.311 119.914 0.027 0.000 2.521 138 V HA 0.014 4.134 4.120 0.000 0.000 0.286 138 V C 0.536 176.590 176.094 -0.066 0.000 1.034 138 V CA 0.281 62.584 62.300 0.005 0.000 1.045 138 V CB 1.185 33.018 31.823 0.017 0.000 0.974 138 V HN 0.876 nan 8.190 nan 0.000 0.480 139 Q N 4.519 124.351 119.800 0.053 0.000 2.396 139 Q HA 0.319 4.659 4.340 0.000 0.000 0.220 139 Q C -0.291 175.918 176.000 0.347 0.000 0.900 139 Q CA 0.603 56.488 55.803 0.137 0.000 0.925 139 Q CB 0.552 29.387 28.738 0.161 0.000 1.065 139 Q HN 0.595 nan 8.270 nan 0.000 0.535 140 L N -0.161 121.211 121.223 0.248 0.000 2.592 140 L HA 0.514 4.854 4.340 0.000 0.000 0.258 140 L C -1.950 175.016 176.870 0.160 0.000 0.926 140 L CA -0.652 54.323 54.840 0.225 0.000 0.885 140 L CB 2.396 44.555 42.059 0.167 0.000 1.380 140 L HN -0.168 nan 8.230 nan 0.000 0.415 141 V N 4.228 124.228 119.914 0.144 0.000 2.407 141 V HA 0.504 4.624 4.120 0.000 0.000 0.291 141 V C -0.292 175.852 176.094 0.082 0.000 1.018 141 V CA -0.729 61.635 62.300 0.106 0.000 0.842 141 V CB 1.392 33.277 31.823 0.104 0.000 0.996 141 V HN 0.718 nan 8.190 nan 0.000 0.426 142 Q N 2.917 122.758 119.800 0.068 0.000 2.364 142 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 142 Q C 0.441 176.468 176.000 0.045 0.000 0.999 142 Q CA 0.147 55.981 55.803 0.052 0.000 0.886 142 Q CB 1.101 29.866 28.738 0.045 0.000 1.243 142 Q HN 0.928 nan 8.270 nan 0.000 0.415 143 A N 3.374 126.217 122.820 0.038 0.000 2.445 143 A HA 0.166 4.486 4.320 0.000 0.000 0.242 143 A C 0.105 177.706 177.584 0.028 0.000 1.075 143 A CA -0.266 51.790 52.037 0.033 0.000 0.777 143 A CB -0.004 19.013 19.000 0.028 0.000 1.013 143 A HN 0.883 nan 8.150 nan 0.000 0.493 144 N N -0.096 118.620 118.700 0.026 0.000 2.705 144 N HA -0.168 4.572 4.740 0.000 0.000 0.255 144 N C -0.053 175.471 175.510 0.023 0.000 1.008 144 N CA 1.301 54.364 53.050 0.022 0.000 0.742 144 N CB -1.585 36.913 38.487 0.018 0.000 0.906 144 N HN 1.074 nan 8.380 nan 0.000 0.541 145 S N -2.251 113.465 115.700 0.026 0.000 2.677 145 S HA 0.706 5.176 4.470 0.000 0.000 0.304 145 S C -1.915 172.701 174.600 0.026 0.000 1.108 145 S CA -1.426 56.790 58.200 0.027 0.000 0.944 145 S CB 3.119 66.340 63.200 0.035 0.000 1.127 145 S HN -0.243 nan 8.310 nan 0.000 0.511 146 P HA -0.077 nan 4.420 nan 0.000 0.216 146 P C 1.485 178.801 177.300 0.026 0.000 1.150 146 P CA 2.055 65.169 63.100 0.022 0.000 0.843 146 P CB -0.223 31.490 31.700 0.021 0.000 0.787 147 A N -0.058 122.782 122.820 0.033 0.000 1.930 147 A HA -0.168 4.152 4.320 0.000 0.000 0.217 147 A C 2.373 179.979 177.584 0.037 0.000 1.175 147 A CA 2.204 54.264 52.037 0.037 0.000 0.627 147 A CB -1.503 17.526 19.000 0.049 0.000 0.815 147 A HN 0.354 nan 8.150 nan 0.000 0.443 148 S N -0.444 115.278 115.700 0.038 0.000 2.406 148 S HA -0.080 4.390 4.470 0.000 0.000 0.228 148 S C 1.822 176.439 174.600 0.029 0.000 1.020 148 S CA 1.142 59.365 58.200 0.037 0.000 0.965 148 S CB -0.612 62.610 63.200 0.037 0.000 0.798 148 S HN 0.373 nan 8.310 nan 0.000 0.488 149 L N 2.529 123.766 121.223 0.024 0.000 2.081 149 L HA -0.019 4.321 4.340 0.000 0.000 0.212 149 L C 2.259 179.139 176.870 0.017 0.000 1.080 149 L CA 1.848 56.699 54.840 0.018 0.000 0.754 149 L CB -0.465 41.603 42.059 0.015 0.000 0.893 149 L HN 0.480 nan 8.230 nan 0.000 0.433 150 V N -3.266 116.658 119.914 0.018 0.000 3.596 150 V HA 0.503 4.623 4.120 0.000 0.000 0.289 150 V C 1.343 177.447 176.094 0.017 0.000 1.336 150 V CA 0.264 62.572 62.300 0.014 0.000 1.137 150 V CB -0.732 31.097 31.823 0.011 0.000 0.966 150 V HN 0.564 nan 8.190 nan 0.000 0.428 151 G N 0.798 109.612 108.800 0.024 0.000 2.149 151 G HA2 -0.221 3.739 3.960 0.000 0.000 0.235 151 G HA3 -0.221 3.739 3.960 0.000 0.000 0.235 151 G C -0.130 174.791 174.900 0.035 0.000 1.018 151 G CA 0.298 45.415 45.100 0.029 0.000 0.728 151 G HN 0.599 nan 8.290 nan 0.000 0.508 152 L N -0.452 120.793 121.223 0.037 0.000 2.426 152 L HA 0.576 4.916 4.340 0.000 0.000 0.271 152 L C 1.110 178.022 176.870 0.071 0.000 1.169 152 L CA -0.001 54.866 54.840 0.045 0.000 0.836 152 L CB 0.582 42.666 42.059 0.041 0.000 1.112 152 L HN 0.267 nan 8.230 nan 0.000 0.465 153 R N 1.851 122.402 120.500 0.086 0.000 2.771 153 R HA 0.329 4.669 4.340 0.000 0.000 0.274 153 R C -0.950 175.455 176.300 0.174 0.000 0.987 153 R CA -0.943 55.239 56.100 0.137 0.000 0.908 153 R CB 1.883 32.264 30.300 0.135 0.000 1.213 153 R HN 0.314 nan 8.270 nan 0.000 0.468 154 F N 1.748 121.747 119.950 0.082 0.000 2.579 154 F HA 0.070 4.597 4.527 0.000 0.000 0.397 154 F C 1.309 177.184 175.800 0.124 0.000 1.027 154 F CA 2.406 60.465 58.000 0.098 0.000 1.217 154 F CB 0.301 39.352 39.000 0.084 0.000 0.986 154 F HN 0.858 nan 8.300 nan 0.000 0.551 155 G N 3.306 111.829 108.800 -0.461 0.000 2.217 155 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 155 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 155 G C -0.015 174.967 174.900 0.137 0.000 0.990 155 G CA -0.017 44.978 45.100 -0.176 0.000 0.627 155 G HN 0.690 nan 8.290 nan 0.000 0.522 156 D N 1.000 121.447 120.400 0.078 0.000 2.472 156 D HA 0.346 4.986 4.640 0.000 0.000 0.237 156 D C 0.634 176.918 176.300 -0.026 0.000 1.141 156 D CA 0.488 54.519 54.000 0.050 0.000 0.875 156 D CB 0.767 41.575 40.800 0.013 0.000 1.192 156 D HN 0.553 nan 8.370 nan 0.000 0.450 157 Q N 1.108 120.807 119.800 -0.169 0.000 2.257 157 Q HA 0.387 4.727 4.340 0.000 0.000 0.255 157 Q C -1.303 174.467 176.000 -0.383 0.000 0.920 157 Q CA -0.793 54.677 55.803 -0.555 0.000 0.927 157 Q CB 1.143 29.491 28.738 -0.649 0.000 1.229 157 Q HN 0.173 nan 8.270 nan 0.000 0.433 158 V N 6.877 126.540 119.914 -0.418 0.000 2.348 158 V HA 0.100 4.220 4.120 0.000 0.000 0.270 158 V C 0.980 176.867 176.094 -0.344 0.000 1.037 158 V CA -0.089 62.033 62.300 -0.295 0.000 0.872 158 V CB 0.841 32.525 31.823 -0.232 0.000 1.002 158 V HN 0.916 nan 8.190 nan 0.000 0.464 159 L N 2.902 123.955 121.223 -0.282 0.000 2.162 159 L HA 0.155 4.495 4.340 0.000 0.000 0.205 159 L C 0.597 177.288 176.870 -0.298 0.000 1.086 159 L CA 0.905 55.578 54.840 -0.279 0.000 0.778 159 L CB 0.074 42.010 42.059 -0.205 0.000 0.928 159 L HN 0.605 nan 8.230 nan 0.000 0.446 160 Q N -0.853 118.799 119.800 -0.247 0.000 2.377 160 Q HA 0.604 4.944 4.340 0.000 0.000 0.279 160 Q C -1.308 174.593 176.000 -0.165 0.000 1.049 160 Q CA -0.116 55.549 55.803 -0.230 0.000 0.825 160 Q CB 3.232 31.884 28.738 -0.144 0.000 1.401 160 Q HN 0.008 nan 8.270 nan 0.000 0.404 161 I N 2.098 122.595 120.570 -0.121 0.000 2.447 161 I HA 0.364 4.534 4.170 0.000 0.000 0.287 161 I C -0.517 175.635 176.117 0.057 0.000 1.023 161 I CA -0.779 60.522 61.300 0.000 0.000 1.083 161 I CB 1.712 39.766 38.000 0.091 0.000 1.245 161 I HN 0.602 nan 8.210 nan 0.000 0.434 162 N N 4.830 123.557 118.700 0.044 0.000 2.721 162 N HA -0.202 4.538 4.740 0.000 0.000 0.249 162 N C 0.884 176.425 175.510 0.051 0.000 1.072 162 N CA 1.458 54.541 53.050 0.055 0.000 0.710 162 N CB -0.868 37.669 38.487 0.084 0.000 0.993 162 N HN 1.183 nan 8.380 nan 0.000 0.547 163 G N -1.149 107.664 108.800 0.022 0.000 2.143 163 G HA2 -0.309 3.651 3.960 0.000 0.000 0.249 163 G HA3 -0.309 3.651 3.960 0.000 0.000 0.249 163 G C -0.276 174.638 174.900 0.023 0.000 0.981 163 G CA 0.561 45.669 45.100 0.014 0.000 0.665 163 G HN 0.561 nan 8.290 nan 0.000 0.528 164 E N 0.655 120.878 120.200 0.038 0.000 2.187 164 E HA 0.298 4.648 4.350 0.000 0.000 0.268 164 E C -0.320 176.220 176.600 -0.101 0.000 0.896 164 E CA -0.973 55.465 56.400 0.064 0.000 0.766 164 E CB 0.834 30.698 29.700 0.274 0.000 1.142 164 E HN 0.227 nan 8.360 nan 0.000 0.408 165 N N 1.292 119.908 118.700 -0.140 0.000 2.492 165 N HA -0.019 4.721 4.740 0.000 0.000 0.262 165 N C 0.276 175.360 175.510 -0.710 0.000 1.202 165 N CA 0.108 52.973 53.050 -0.308 0.000 0.926 165 N CB 0.861 39.229 38.487 -0.198 0.000 1.078 165 N HN 0.522 nan 8.380 nan 0.000 0.454 166 C N 0.718 119.456 119.300 -0.937 0.000 2.618 166 C HA 0.184 4.644 4.460 0.000 0.000 0.264 166 C C 1.398 175.812 174.990 -0.960 0.000 1.334 166 C CA -0.660 57.424 59.018 -1.557 0.000 1.731 166 C CB -1.443 25.703 27.740 -0.991 0.000 1.852 166 C HN 0.730 nan 8.230 nan 0.000 0.566 167 A N 0.663 123.169 122.820 -0.523 0.000 2.566 167 A HA 0.392 4.712 4.320 0.000 0.000 0.245 167 A C 1.500 179.013 177.584 -0.120 0.000 1.056 167 A CA 1.204 53.092 52.037 -0.249 0.000 0.757 167 A CB -0.576 18.330 19.000 -0.156 0.000 0.979 167 A HN 1.514 nan 8.150 nan 0.000 0.508 168 G N 1.117 109.905 108.800 -0.019 0.000 2.179 168 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 168 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 168 G C 0.043 175.082 174.900 0.232 0.000 0.977 168 G CA 0.349 45.505 45.100 0.093 0.000 0.641 168 G HN 0.784 nan 8.290 nan 0.000 0.533 169 W N 2.382 123.663 121.300 -0.032 0.000 2.170 169 W HA 0.590 5.250 4.660 0.000 0.000 0.336 169 W C 1.291 177.793 176.519 -0.028 0.000 1.283 169 W CA -0.571 56.754 57.345 -0.034 0.000 1.224 169 W CB 0.399 29.828 29.460 -0.052 0.000 1.132 169 W HN 0.542 nan 8.180 nan 0.000 0.571 170 S N 0.578 116.383 115.700 0.174 0.000 2.624 170 S HA 0.175 4.645 4.470 0.000 0.000 0.263 170 S C 1.096 175.752 174.600 0.092 0.000 1.287 170 S CA -0.155 58.105 58.200 0.101 0.000 0.990 170 S CB 1.153 64.383 63.200 0.051 0.000 0.950 170 S HN 0.358 nan 8.310 nan 0.000 0.561 171 S N 1.095 116.841 115.700 0.077 0.000 2.359 171 S HA -0.134 4.336 4.470 0.000 0.000 0.224 171 S C 1.357 176.022 174.600 0.108 0.000 1.035 171 S CA 1.618 59.859 58.200 0.068 0.000 1.018 171 S CB -0.756 62.536 63.200 0.153 0.000 0.876 171 S HN 0.798 nan 8.310 nan 0.000 0.448 172 D N 0.989 121.464 120.400 0.125 0.000 2.117 172 D HA -0.091 4.549 4.640 0.000 0.000 0.197 172 D C 1.898 178.220 176.300 0.036 0.000 0.987 172 D CA 1.052 55.123 54.000 0.118 0.000 0.829 172 D CB -0.253 40.582 40.800 0.057 0.000 0.961 172 D HN 0.401 nan 8.370 nan 0.000 0.460 173 K N 0.608 120.983 120.400 -0.043 0.000 2.057 173 K HA -0.076 4.244 4.320 0.000 0.000 0.206 173 K C 2.015 178.491 176.600 -0.207 0.000 1.050 173 K CA 1.270 57.445 56.287 -0.186 0.000 0.935 173 K CB -0.057 32.248 32.500 -0.325 0.000 0.715 173 K HN 0.021 nan 8.250 nan 0.000 0.439 174 A N 0.624 123.405 122.820 -0.064 0.000 1.908 174 A HA -0.203 4.117 4.320 0.000 0.000 0.218 174 A C 1.762 179.306 177.584 -0.065 0.000 1.181 174 A CA 1.855 53.913 52.037 0.035 0.000 0.627 174 A CB -0.959 18.052 19.000 0.019 0.000 0.818 174 A HN 0.540 nan 8.150 nan 0.000 0.445 175 H N -1.063 118.036 119.070 0.048 0.000 2.357 175 H HA -0.034 4.522 4.556 0.000 0.000 0.301 175 H C 2.180 177.512 175.328 0.007 0.000 1.082 175 H CA 1.614 57.682 56.048 0.034 0.000 1.342 175 H CB 0.048 29.828 29.762 0.030 0.000 1.389 175 H HN 0.438 nan 8.280 nan 0.000 0.511 176 K N 0.362 120.806 120.400 0.075 0.000 2.057 176 K HA -0.116 4.204 4.320 0.000 0.000 0.207 176 K C 2.034 178.618 176.600 -0.026 0.000 1.049 176 K CA 1.032 57.322 56.287 0.005 0.000 0.931 176 K CB 0.004 32.475 32.500 -0.048 0.000 0.714 176 K HN 0.066 nan 8.250 nan 0.000 0.440 177 V N 1.559 121.429 119.914 -0.074 0.000 2.427 177 V HA -0.240 3.880 4.120 0.000 0.000 0.248 177 V C 2.173 178.287 176.094 0.034 0.000 1.051 177 V CA 1.472 63.733 62.300 -0.066 0.000 1.048 177 V CB -0.278 31.463 31.823 -0.137 0.000 0.666 177 V HN 0.312 nan 8.190 nan 0.000 0.456 178 L N -0.174 121.088 121.223 0.066 0.000 2.027 178 L HA -0.198 4.142 4.340 0.000 0.000 0.206 178 L C 2.578 179.491 176.870 0.073 0.000 1.074 178 L CA 2.014 56.905 54.840 0.084 0.000 0.745 178 L CB -0.632 41.490 42.059 0.105 0.000 0.898 178 L HN 0.305 nan 8.230 nan 0.000 0.433 179 K N 0.154 120.596 120.400 0.070 0.000 2.097 179 K HA -0.213 4.107 4.320 0.000 0.000 0.206 179 K C 1.992 178.623 176.600 0.052 0.000 1.049 179 K CA 1.443 57.765 56.287 0.058 0.000 0.933 179 K CB 0.052 32.582 32.500 0.050 0.000 0.717 179 K HN 0.329 nan 8.250 nan 0.000 0.442 180 Q N -0.089 119.737 119.800 0.044 0.000 2.425 180 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 180 Q C -0.213 175.838 176.000 0.085 0.000 0.933 180 Q CA -0.098 55.733 55.803 0.047 0.000 0.939 180 Q CB 0.555 29.299 28.738 0.009 0.000 1.044 180 Q HN 0.316 nan 8.270 nan 0.000 0.513 181 A N 0.952 123.826 122.820 0.090 0.000 2.546 181 A HA 0.028 4.348 4.320 0.000 0.000 0.243 181 A C -0.552 177.138 177.584 0.176 0.000 1.063 181 A CA 0.106 52.213 52.037 0.118 0.000 0.757 181 A CB -0.113 18.941 19.000 0.089 0.000 0.991 181 A HN 0.272 nan 8.150 nan 0.000 0.503 182 F N 2.852 122.809 119.950 0.013 0.000 2.394 182 F HA 0.544 5.071 4.527 0.000 0.000 0.340 182 F C 0.881 176.687 175.800 0.011 0.000 1.105 182 F CA 0.521 58.526 58.000 0.009 0.000 1.124 182 F CB 0.620 39.623 39.000 0.007 0.000 1.145 182 F HN 1.404 nan 8.300 nan 0.000 0.505 183 G N 5.461 113.927 108.800 -0.556 0.000 2.725 183 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 183 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 183 G C 0.218 175.015 174.900 -0.171 0.000 1.357 183 G CA -0.091 44.754 45.100 -0.425 0.000 0.866 183 G HN 0.578 nan 8.290 nan 0.000 0.548 184 E N 0.081 120.204 120.200 -0.129 0.000 2.460 184 E HA 0.082 4.432 4.350 0.000 0.000 0.200 184 E C 0.683 177.260 176.600 -0.039 0.000 1.011 184 E CA 0.521 56.881 56.400 -0.068 0.000 0.912 184 E CB 0.289 29.951 29.700 -0.062 0.000 0.953 184 E HN 0.372 nan 8.360 nan 0.000 0.494 185 K N 1.077 121.453 120.400 -0.040 0.000 2.206 185 K HA 0.485 4.805 4.320 0.000 0.000 0.264 185 K C 0.010 176.609 176.600 -0.001 0.000 0.967 185 K CA -0.475 55.801 56.287 -0.018 0.000 0.844 185 K CB 2.056 34.544 32.500 -0.020 0.000 1.099 185 K HN -0.065 nan 8.250 nan 0.000 0.441 186 I N 1.987 122.563 120.570 0.010 0.000 2.418 186 I HA 0.182 4.352 4.170 0.000 0.000 0.287 186 I C -0.028 176.098 176.117 0.016 0.000 1.008 186 I CA -0.635 60.679 61.300 0.023 0.000 1.104 186 I CB 2.119 40.139 38.000 0.033 0.000 1.264 186 I HN 0.341 nan 8.210 nan 0.000 0.438 187 T N 7.504 122.068 114.554 0.016 0.000 2.875 187 T HA 0.669 5.019 4.350 0.000 0.000 0.284 187 T C -0.182 174.516 174.700 -0.003 0.000 0.995 187 T CA -0.391 61.712 62.100 0.004 0.000 1.060 187 T CB 1.093 69.963 68.868 0.003 0.000 0.967 187 T HN 0.413 nan 8.240 nan 0.000 0.476 188 M N 1.699 121.289 119.600 -0.017 0.000 2.550 188 M HA 0.404 4.884 4.480 0.000 0.000 0.292 188 M C -0.704 175.566 176.300 -0.050 0.000 1.221 188 M CA -0.813 54.465 55.300 -0.038 0.000 0.873 188 M CB 2.773 35.350 32.600 -0.037 0.000 1.727 188 M HN 0.394 nan 8.290 nan 0.000 0.459 189 T N 3.325 117.834 114.554 -0.076 0.000 2.779 189 T HA 0.655 5.005 4.350 0.000 0.000 0.280 189 T C -0.647 173.990 174.700 -0.105 0.000 0.987 189 T CA -0.533 61.519 62.100 -0.081 0.000 0.966 189 T CB 0.961 69.778 68.868 -0.084 0.000 0.933 189 T HN 0.319 nan 8.240 nan 0.000 0.442 190 I N 2.820 123.337 120.570 -0.089 0.000 2.474 190 I HA 0.458 4.628 4.170 0.000 0.000 0.294 190 I C 0.250 176.312 176.117 -0.091 0.000 1.005 190 I CA -0.927 60.315 61.300 -0.097 0.000 1.113 190 I CB 1.916 39.878 38.000 -0.063 0.000 1.289 190 I HN 0.512 nan 8.210 nan 0.000 0.436 191 R N 4.052 124.483 120.500 -0.115 0.000 2.229 191 R HA 0.272 4.612 4.340 0.000 0.000 0.332 191 R C -0.842 175.424 176.300 -0.057 0.000 0.989 191 R CA -0.598 55.449 56.100 -0.089 0.000 0.842 191 R CB 0.679 30.910 30.300 -0.115 0.000 1.119 191 R HN 0.460 nan 8.270 nan 0.000 0.456 192 D N 3.675 124.058 120.400 -0.027 0.000 2.455 192 D HA -0.058 4.582 4.640 0.000 0.000 0.241 192 D C 0.023 176.341 176.300 0.030 0.000 1.138 192 D CA 0.205 54.208 54.000 0.005 0.000 0.877 192 D CB 0.671 41.478 40.800 0.011 0.000 1.187 192 D HN 0.472 nan 8.370 nan 0.000 0.451 193 R N 2.896 123.439 120.500 0.072 0.000 4.642 193 R HA -0.125 4.215 4.340 0.000 0.000 0.146 193 R C -1.786 174.584 176.300 0.117 0.000 0.272 193 R CA -0.308 55.871 56.100 0.133 0.000 0.889 193 R CB -0.395 30.000 30.300 0.158 0.000 0.978 193 R HN 0.217 nan 8.270 nan 0.000 0.252 194 P HA -0.138 nan 4.420 nan 0.000 0.221 194 P C 0.200 177.418 177.300 -0.137 0.000 1.150 194 P CA 1.095 64.151 63.100 -0.073 0.000 0.800 194 P CB 0.053 31.643 31.700 -0.183 0.000 0.787 195 F N -0.221 119.797 119.950 0.114 0.000 2.732 195 F HA 0.172 4.699 4.527 0.000 0.000 0.303 195 F C 1.250 177.109 175.800 0.099 0.000 1.110 195 F CA -0.388 57.676 58.000 0.107 0.000 1.355 195 F CB -0.408 38.667 39.000 0.124 0.000 1.081 195 F HN -0.100 nan 8.300 nan 0.000 0.565 196 E N 1.991 122.327 120.200 0.227 0.000 2.384 196 E HA 0.203 4.553 4.350 0.000 0.000 0.266 196 E C -0.057 176.628 176.600 0.142 0.000 1.012 196 E CA 0.008 56.514 56.400 0.178 0.000 0.901 196 E CB 0.617 30.398 29.700 0.136 0.000 0.967 196 E HN 0.274 nan 8.360 nan 0.000 0.435 197 R N 2.171 122.753 120.500 0.138 0.000 2.837 197 R HA 0.438 4.778 4.340 0.000 0.000 0.271 197 R C -1.051 175.294 176.300 0.076 0.000 0.993 197 R CA -0.868 55.292 56.100 0.099 0.000 0.931 197 R CB 2.311 32.672 30.300 0.101 0.000 1.206 197 R HN 0.395 nan 8.270 nan 0.000 0.474 198 T N 2.219 116.804 114.554 0.051 0.000 2.824 198 T HA 0.514 4.864 4.350 0.000 0.000 0.282 198 T C -0.536 174.177 174.700 0.021 0.000 0.993 198 T CA -0.540 61.581 62.100 0.036 0.000 0.967 198 T CB 0.980 69.868 68.868 0.034 0.000 0.960 198 T HN 0.199 nan 8.240 nan 0.000 0.441 199 I N 2.909 123.484 120.570 0.009 0.000 2.498 199 I HA 0.367 4.537 4.170 0.000 0.000 0.290 199 I C 0.086 176.206 176.117 0.004 0.000 1.032 199 I CA -0.564 60.737 61.300 0.001 0.000 1.073 199 I CB 2.096 40.080 38.000 -0.026 0.000 1.251 199 I HN 0.554 nan 8.210 nan 0.000 0.426 200 T N 7.505 122.070 114.554 0.017 0.000 2.779 200 T HA 0.680 5.030 4.350 0.000 0.000 0.280 200 T C 0.008 174.724 174.700 0.027 0.000 0.987 200 T CA -0.384 61.715 62.100 -0.001 0.000 0.966 200 T CB 1.350 70.225 68.868 0.012 0.000 0.933 200 T HN 0.381 nan 8.240 nan 0.000 0.442 201 M N 2.060 121.636 119.600 -0.040 0.000 2.690 201 M HA 0.516 4.996 4.480 0.000 0.000 0.302 201 M C -1.114 175.075 176.300 -0.186 0.000 1.234 201 M CA -0.864 54.458 55.300 0.037 0.000 0.853 201 M CB 2.083 34.732 32.600 0.081 0.000 1.748 201 M HN 0.599 nan 8.290 nan 0.000 0.469 202 H N 0.142 119.233 119.070 0.036 0.000 2.609 202 H HA 0.377 4.933 4.556 0.000 0.000 0.344 202 H C -1.141 174.202 175.328 0.024 0.000 1.040 202 H CA -0.824 55.238 56.048 0.023 0.000 1.216 202 H CB 1.246 31.018 29.762 0.017 0.000 1.529 202 H HN 0.358 nan 8.280 nan 0.000 0.519 203 K N 2.429 122.873 120.400 0.074 0.000 2.436 203 K HA 0.035 4.355 4.320 0.000 0.000 0.275 203 K C 0.089 176.720 176.600 0.053 0.000 0.999 203 K CA -0.154 56.159 56.287 0.042 0.000 0.980 203 K CB 0.452 32.946 32.500 -0.011 0.000 0.919 203 K HN 0.699 nan 8.250 nan 0.000 0.484 204 D N 0.202 120.628 120.400 0.044 0.000 2.478 204 D HA -0.035 4.605 4.640 0.000 0.000 0.274 204 D C 0.806 177.110 176.300 0.007 0.000 1.234 204 D CA -0.477 53.546 54.000 0.038 0.000 1.069 204 D CB 0.297 41.130 40.800 0.055 0.000 1.113 204 D HN 0.361 nan 8.370 nan 0.000 0.571 205 S N -2.070 113.635 115.700 0.009 0.000 2.474 205 S HA -0.157 4.313 4.470 0.000 0.000 0.235 205 S C 1.609 176.193 174.600 -0.027 0.000 0.997 205 S CA 1.209 59.405 58.200 -0.006 0.000 0.949 205 S CB -1.229 61.972 63.200 0.002 0.000 0.766 205 S HN 0.726 nan 8.310 nan 0.000 0.517 206 T N -3.182 111.356 114.554 -0.027 0.000 3.086 206 T HA 0.518 4.868 4.350 0.000 0.000 0.250 206 T C 1.444 175.972 174.700 -0.286 0.000 1.074 206 T CA 0.508 62.563 62.100 -0.075 0.000 0.988 206 T CB -0.064 68.842 68.868 0.063 0.000 0.988 206 T HN 1.149 nan 8.240 nan 0.000 0.530 207 G N 0.716 109.374 108.800 -0.237 0.000 2.141 207 G HA2 -0.173 3.787 3.960 0.000 0.000 0.231 207 G HA3 -0.173 3.787 3.960 0.000 0.000 0.231 207 G C -0.249 174.431 174.900 -0.368 0.000 0.984 207 G CA -0.099 44.820 45.100 -0.301 0.000 0.660 207 G HN 0.772 nan 8.290 nan 0.000 0.525 208 H N -1.370 117.674 119.070 -0.044 0.000 2.529 208 H HA 0.540 5.096 4.556 0.000 0.000 0.348 208 H C 1.337 176.640 175.328 -0.041 0.000 1.152 208 H CA -0.465 55.541 56.048 -0.070 0.000 1.202 208 H CB 2.130 31.848 29.762 -0.073 0.000 1.562 208 H HN 0.368 nan 8.280 nan 0.000 0.515 209 V N -0.453 119.512 119.914 0.085 0.000 3.307 209 V HA 0.413 4.533 4.120 0.000 0.000 0.253 209 V C 1.144 177.315 176.094 0.127 0.000 1.149 209 V CA 0.678 63.037 62.300 0.099 0.000 1.112 209 V CB 0.134 32.032 31.823 0.125 0.000 0.777 209 V HN 1.042 nan 8.190 nan 0.000 0.464 210 G N 0.869 109.706 108.800 0.062 0.000 2.338 210 G HA2 -0.023 3.937 3.960 0.000 0.000 0.115 210 G HA3 -0.023 3.937 3.960 0.000 0.000 0.115 210 G C -0.541 174.463 174.900 0.175 0.000 1.053 210 G CA -0.163 44.984 45.100 0.078 0.000 0.733 210 G HN 1.425 nan 8.290 nan 0.000 0.482 211 F N -1.126 118.827 119.950 0.004 0.000 2.645 211 F HA 0.865 5.392 4.527 0.000 0.000 0.310 211 F C -0.714 175.107 175.800 0.035 0.000 1.102 211 F CA -2.255 55.757 58.000 0.021 0.000 0.952 211 F CB 0.975 40.002 39.000 0.045 0.000 1.326 211 F HN -0.017 nan 8.300 nan 0.000 0.456 212 I N 2.493 123.215 120.570 0.253 0.000 2.428 212 I HA 0.467 4.637 4.170 0.000 0.000 0.296 212 I C -1.066 175.284 176.117 0.388 0.000 0.985 212 I CA -0.703 60.704 61.300 0.178 0.000 1.260 212 I CB 1.267 39.326 38.000 0.098 0.000 1.389 212 I HN 0.734 nan 8.210 nan 0.000 0.484 213 F N 5.741 125.764 119.950 0.121 0.000 2.569 213 F HA 0.571 5.098 4.527 0.000 0.000 0.312 213 F C -0.628 175.215 175.800 0.071 0.000 1.109 213 F CA -0.653 57.445 58.000 0.163 0.000 0.919 213 F CB 1.563 40.685 39.000 0.204 0.000 1.211 213 F HN 0.446 nan 8.300 nan 0.000 0.446 214 K N 4.491 124.660 120.400 -0.384 0.000 2.561 214 K HA 0.280 4.600 4.320 0.000 0.000 0.254 214 K C -0.903 175.460 176.600 -0.396 0.000 0.942 214 K CA -0.551 55.584 56.287 -0.252 0.000 0.818 214 K CB 1.135 33.571 32.500 -0.107 0.000 1.306 214 K HN 0.738 nan 8.250 nan 0.000 0.435 215 N N 2.393 120.938 118.700 -0.260 0.000 2.727 215 N HA -0.209 4.531 4.740 0.000 0.000 0.249 215 N C 0.464 175.792 175.510 -0.302 0.000 1.048 215 N CA 1.761 54.690 53.050 -0.201 0.000 0.714 215 N CB -1.266 37.143 38.487 -0.130 0.000 0.959 215 N HN 1.109 nan 8.380 nan 0.000 0.544 216 G N -1.411 107.080 108.800 -0.515 0.000 2.162 216 G HA2 -0.362 3.599 3.960 0.000 0.000 0.260 216 G HA3 -0.362 3.599 3.960 0.000 0.000 0.260 216 G C 0.037 174.614 174.900 -0.539 0.000 0.976 216 G CA 0.903 45.781 45.100 -0.370 0.000 0.655 216 G HN 0.637 nan 8.290 nan 0.000 0.533 217 K N -0.068 119.832 120.400 -0.833 0.000 2.270 217 K HA 0.696 5.016 4.320 0.000 0.000 0.255 217 K C 0.331 176.707 176.600 -0.373 0.000 0.936 217 K CA -1.087 54.946 56.287 -0.422 0.000 0.809 217 K CB 1.049 33.402 32.500 -0.244 0.000 1.131 217 K HN 0.133 nan 8.250 nan 0.000 0.427 218 I N 3.560 124.130 120.570 0.001 0.000 2.452 218 I HA 0.002 4.172 4.170 0.000 0.000 0.287 218 I C 1.284 177.431 176.117 0.049 0.000 1.079 218 I CA 0.198 61.576 61.300 0.130 0.000 1.387 218 I CB 1.138 39.116 38.000 -0.038 0.000 1.404 218 I HN 0.832 nan 8.210 nan 0.000 0.522 219 T N 0.068 114.674 114.554 0.087 0.000 2.969 219 T HA 0.166 4.516 4.350 0.000 0.000 0.250 219 T C 0.546 175.275 174.700 0.048 0.000 1.021 219 T CA -0.210 61.911 62.100 0.035 0.000 1.003 219 T CB 0.492 69.365 68.868 0.009 0.000 1.040 219 T HN 0.471 nan 8.240 nan 0.000 0.492 220 S N 0.163 115.918 115.700 0.092 0.000 2.550 220 S HA 0.648 5.118 4.470 0.000 0.000 0.270 220 S C -2.010 172.658 174.600 0.113 0.000 1.145 220 S CA -0.888 57.355 58.200 0.072 0.000 0.852 220 S CB 1.114 64.346 63.200 0.053 0.000 1.119 220 S HN 0.243 nan 8.310 nan 0.000 0.465 221 I N 3.728 124.344 120.570 0.075 0.000 2.354 221 I HA 0.398 4.568 4.170 0.000 0.000 0.292 221 I C -0.011 176.144 176.117 0.063 0.000 0.989 221 I CA -0.736 60.617 61.300 0.089 0.000 1.188 221 I CB 1.197 39.225 38.000 0.046 0.000 1.342 221 I HN 0.379 nan 8.210 nan 0.000 0.457 222 V N 6.315 126.271 119.914 0.069 0.000 2.583 222 V HA 0.145 4.265 4.120 0.000 0.000 0.287 222 V C 0.821 176.933 176.094 0.029 0.000 1.051 222 V CA -0.777 61.541 62.300 0.030 0.000 1.010 222 V CB 0.956 32.781 31.823 0.003 0.000 0.988 222 V HN 0.691 nan 8.190 nan 0.000 0.478 223 K N 3.374 123.785 120.400 0.017 0.000 2.485 223 K HA -0.010 4.310 4.320 0.000 0.000 0.277 223 K C 0.327 176.938 176.600 0.018 0.000 0.990 223 K CA 0.320 56.616 56.287 0.015 0.000 0.994 223 K CB 0.078 32.583 32.500 0.009 0.000 0.906 223 K HN 0.852 nan 8.250 nan 0.000 0.488 224 D N 0.708 121.120 120.400 0.019 0.000 3.076 224 D HA -0.159 4.481 4.640 0.000 0.000 0.218 224 D C -0.445 175.872 176.300 0.029 0.000 1.156 224 D CA 1.499 55.511 54.000 0.020 0.000 0.921 224 D CB -1.390 39.420 40.800 0.016 0.000 1.113 224 D HN 0.603 nan 8.370 nan 0.000 0.418 225 S N -1.934 113.790 115.700 0.039 0.000 2.722 225 S HA 0.564 5.034 4.470 0.000 0.000 0.292 225 S C 1.286 175.925 174.600 0.065 0.000 1.135 225 S CA 0.184 58.417 58.200 0.056 0.000 1.003 225 S CB 2.401 65.641 63.200 0.068 0.000 1.067 225 S HN -0.037 nan 8.310 nan 0.000 0.546 226 S N 0.510 116.262 115.700 0.085 0.000 2.382 226 S HA -0.081 4.389 4.470 0.000 0.000 0.228 226 S C 2.032 176.691 174.600 0.098 0.000 1.027 226 S CA 1.331 59.590 58.200 0.099 0.000 0.991 226 S CB -1.229 62.053 63.200 0.137 0.000 0.823 226 S HN 0.953 nan 8.310 nan 0.000 0.469 227 A N 1.302 124.193 122.820 0.119 0.000 1.902 227 A HA 0.153 4.473 4.320 0.000 0.000 0.217 227 A C 2.460 180.079 177.584 0.059 0.000 1.181 227 A CA 1.894 53.998 52.037 0.112 0.000 0.623 227 A CB -1.370 17.756 19.000 0.210 0.000 0.818 227 A HN 0.739 nan 8.150 nan 0.000 0.443 228 A N -0.275 122.580 122.820 0.058 0.000 1.877 228 A HA -0.162 4.158 4.320 0.000 0.000 0.216 228 A C 2.244 179.842 177.584 0.024 0.000 1.186 228 A CA 1.488 53.544 52.037 0.033 0.000 0.620 228 A CB -0.496 18.523 19.000 0.032 0.000 0.822 228 A HN 0.531 nan 8.150 nan 0.000 0.443 229 R N -0.306 120.213 120.500 0.032 0.000 2.127 229 R HA -0.068 4.272 4.340 0.000 0.000 0.238 229 R C 0.999 177.312 176.300 0.022 0.000 1.134 229 R CA 1.361 57.475 56.100 0.024 0.000 0.975 229 R CB -0.279 30.037 30.300 0.028 0.000 0.865 229 R HN 0.519 nan 8.270 nan 0.000 0.447 230 N N -0.281 118.437 118.700 0.029 0.000 2.336 230 N HA 0.007 4.747 4.740 0.000 0.000 0.189 230 N C 0.470 175.978 175.510 -0.002 0.000 1.113 230 N CA 0.778 53.842 53.050 0.022 0.000 0.858 230 N CB 1.164 39.675 38.487 0.041 0.000 0.970 230 N HN 0.337 nan 8.380 nan 0.000 0.471 231 G N 1.735 110.529 108.800 -0.010 0.000 2.246 231 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 231 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 231 G C -0.057 174.799 174.900 -0.072 0.000 1.055 231 G CA -0.086 44.994 45.100 -0.033 0.000 0.851 231 G HN 0.308 nan 8.290 nan 0.000 0.500 232 L N 0.032 121.209 121.223 -0.077 0.000 2.490 232 L HA 0.578 4.918 4.340 0.000 0.000 0.274 232 L C 0.618 177.377 176.870 -0.185 0.000 1.201 232 L CA 0.121 54.873 54.840 -0.147 0.000 0.869 232 L CB 0.465 42.436 42.059 -0.147 0.000 1.123 232 L HN 0.235 nan 8.230 nan 0.000 0.484 233 L N 3.908 124.941 121.223 -0.317 0.000 2.334 233 L HA 0.545 4.885 4.340 0.000 0.000 0.272 233 L C 0.597 177.296 176.870 -0.285 0.000 1.020 233 L CA -0.817 53.812 54.840 -0.351 0.000 0.812 233 L CB 1.750 43.454 42.059 -0.591 0.000 1.264 233 L HN 0.763 nan 8.230 nan 0.000 0.439 234 T N -2.264 112.219 114.554 -0.119 0.000 2.810 234 T HA 0.283 4.633 4.350 0.000 0.000 0.277 234 T C 0.228 174.983 174.700 0.091 0.000 0.973 234 T CA -0.505 61.584 62.100 -0.019 0.000 0.949 234 T CB 0.960 69.823 68.868 -0.009 0.000 1.075 234 T HN 0.633 nan 8.240 nan 0.000 0.537 235 E N -0.637 119.593 120.200 0.049 0.000 2.360 235 E HA -0.184 4.166 4.350 0.000 0.000 0.238 235 E C -0.937 175.676 176.600 0.021 0.000 1.186 235 E CA 0.835 57.241 56.400 0.010 0.000 0.719 235 E CB -2.127 27.554 29.700 -0.032 0.000 1.236 235 E HN 0.737 nan 8.360 nan 0.000 0.386 236 H N -0.463 118.544 119.070 -0.106 0.000 2.637 236 H HA 0.452 5.008 4.556 0.000 0.000 0.363 236 H C 0.114 175.415 175.328 -0.044 0.000 1.131 236 H CA -0.934 55.062 56.048 -0.086 0.000 1.183 236 H CB 1.028 30.738 29.762 -0.086 0.000 1.637 236 H HN -0.001 nan 8.280 nan 0.000 0.531 237 N N 1.986 120.708 118.700 0.037 0.000 2.515 237 N HA 0.278 5.018 4.740 0.000 0.000 0.279 237 N C -0.295 175.281 175.510 0.110 0.000 1.164 237 N CA -0.301 52.784 53.050 0.057 0.000 0.982 237 N CB 1.519 40.010 38.487 0.007 0.000 1.170 237 N HN 0.448 nan 8.380 nan 0.000 0.474 238 I N 1.189 121.849 120.570 0.149 0.000 2.315 238 I HA 0.157 4.327 4.170 0.000 0.000 0.291 238 I C 0.873 177.018 176.117 0.047 0.000 1.006 238 I CA -0.587 60.779 61.300 0.111 0.000 1.265 238 I CB 0.855 38.925 38.000 0.116 0.000 1.387 238 I HN 0.516 nan 8.210 nan 0.000 0.475 239 C N 4.031 123.365 119.300 0.057 0.000 2.568 239 C HA 0.141 4.601 4.460 0.000 0.000 0.284 239 C C 0.844 175.859 174.990 0.042 0.000 1.338 239 C CA 0.167 59.217 59.018 0.052 0.000 1.724 239 C CB -0.737 27.095 27.740 0.153 0.000 2.131 239 C HN 0.708 nan 8.230 nan 0.000 0.513 240 E N -0.596 119.632 120.200 0.047 0.000 2.343 240 E HA 0.661 5.011 4.350 0.000 0.000 0.270 240 E C -1.172 175.439 176.600 0.018 0.000 0.895 240 E CA -0.104 56.315 56.400 0.032 0.000 0.767 240 E CB 1.592 31.316 29.700 0.041 0.000 1.248 240 E HN 0.217 nan 8.360 nan 0.000 0.440 241 I N 2.570 123.143 120.570 0.006 0.000 2.410 241 I HA 0.279 4.449 4.170 0.000 0.000 0.286 241 I C -0.488 175.626 176.117 -0.004 0.000 1.009 241 I CA -0.840 60.458 61.300 -0.003 0.000 1.111 241 I CB 1.309 39.298 38.000 -0.018 0.000 1.262 241 I HN 0.450 nan 8.210 nan 0.000 0.443 242 N N 5.151 123.848 118.700 -0.005 0.000 2.708 242 N HA -0.222 4.518 4.740 0.000 0.000 0.251 242 N C 0.906 176.417 175.510 0.002 0.000 1.017 242 N CA 1.485 54.532 53.050 -0.006 0.000 0.742 242 N CB -0.874 37.604 38.487 -0.014 0.000 0.943 242 N HN 1.156 nan 8.380 nan 0.000 0.539 243 G N -1.422 107.384 108.800 0.010 0.000 2.195 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 243 G C -0.139 174.772 174.900 0.018 0.000 0.984 243 G CA 0.436 45.545 45.100 0.016 0.000 0.633 243 G HN 0.665 nan 8.290 nan 0.000 0.525 244 Q N 0.629 120.436 119.800 0.013 0.000 2.303 244 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 244 Q C 0.257 176.267 176.000 0.016 0.000 0.941 244 Q CA -0.787 55.024 55.803 0.012 0.000 0.931 244 Q CB 0.465 29.205 28.738 0.004 0.000 1.215 244 Q HN 0.278 nan 8.270 nan 0.000 0.437 245 N N 2.711 121.425 118.700 0.023 0.000 2.411 245 N HA -0.068 4.672 4.740 0.000 0.000 0.261 245 N C 0.093 175.610 175.510 0.012 0.000 1.248 245 N CA 0.339 53.404 53.050 0.026 0.000 0.885 245 N CB 0.998 39.507 38.487 0.036 0.000 1.062 245 N HN 0.471 nan 8.380 nan 0.000 0.471 246 V N 1.783 121.699 119.914 0.003 0.000 3.380 246 V HA 0.376 4.496 4.120 0.000 0.000 0.307 246 V C 0.694 176.779 176.094 -0.014 0.000 1.434 246 V CA -0.507 61.793 62.300 0.000 0.000 1.075 246 V CB -0.282 31.541 31.823 -0.000 0.000 0.954 246 V HN 0.419 nan 8.190 nan 0.000 0.444 247 I N 3.015 123.551 120.570 -0.057 0.000 2.683 247 I HA 0.411 4.581 4.170 0.000 0.000 0.286 247 I C 1.676 177.759 176.117 -0.058 0.000 1.175 247 I CA 1.871 63.090 61.300 -0.135 0.000 1.429 247 I CB -0.043 37.821 38.000 -0.227 0.000 1.371 247 I HN 0.562 nan 8.210 nan 0.000 0.569 248 G N 5.600 114.367 108.800 -0.056 0.000 2.234 248 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 248 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 248 G C 0.383 175.288 174.900 0.008 0.000 0.987 248 G CA -0.221 44.872 45.100 -0.011 0.000 0.625 248 G HN 0.477 nan 8.290 nan 0.000 0.532 249 L N 0.268 121.501 121.223 0.016 0.000 2.436 249 L HA 0.442 4.782 4.340 0.000 0.000 0.265 249 L C 0.995 177.894 176.870 0.047 0.000 1.168 249 L CA -0.630 54.227 54.840 0.029 0.000 0.815 249 L CB 0.541 42.617 42.059 0.029 0.000 1.109 249 L HN 0.025 nan 8.230 nan 0.000 0.462 250 K N 0.925 121.352 120.400 0.044 0.000 2.355 250 K HA -0.004 4.316 4.320 0.000 0.000 0.270 250 K C 0.676 177.330 176.600 0.090 0.000 1.003 250 K CA -0.220 56.100 56.287 0.055 0.000 0.957 250 K CB 0.414 32.937 32.500 0.038 0.000 0.939 250 K HN 0.387 nan 8.250 nan 0.000 0.482 251 D N 0.333 120.810 120.400 0.127 0.000 2.133 251 D HA -0.201 4.439 4.640 0.000 0.000 0.195 251 D C 1.611 177.977 176.300 0.110 0.000 0.997 251 D CA 1.961 56.083 54.000 0.204 0.000 0.840 251 D CB -0.231 40.700 40.800 0.218 0.000 0.947 251 D HN 0.604 nan 8.370 nan 0.000 0.452 252 S N 0.113 115.853 115.700 0.067 0.000 2.402 252 S HA -0.175 4.295 4.470 0.000 0.000 0.229 252 S C 1.878 176.489 174.600 0.018 0.000 1.021 252 S CA 0.764 58.985 58.200 0.035 0.000 0.974 252 S CB -0.396 62.820 63.200 0.026 0.000 0.800 252 S HN 0.311 nan 8.310 nan 0.000 0.484 253 Q N 0.638 120.451 119.800 0.022 0.000 2.172 253 Q HA 0.145 4.485 4.340 0.000 0.000 0.200 253 Q C 2.143 178.140 176.000 -0.006 0.000 0.964 253 Q CA 1.302 57.110 55.803 0.009 0.000 0.855 253 Q CB -0.393 28.354 28.738 0.014 0.000 0.918 253 Q HN 0.614 nan 8.270 nan 0.000 0.444 254 I N 0.511 121.077 120.570 -0.006 0.000 2.353 254 I HA -0.223 3.947 4.170 0.000 0.000 0.248 254 I C 2.400 178.464 176.117 -0.087 0.000 1.119 254 I CA 0.735 62.000 61.300 -0.058 0.000 1.417 254 I CB -0.364 37.575 38.000 -0.101 0.000 1.078 254 I HN 0.144 nan 8.210 nan 0.000 0.421 255 A N 0.776 123.557 122.820 -0.065 0.000 1.908 255 A HA -0.264 4.056 4.320 0.000 0.000 0.218 255 A C 1.955 179.509 177.584 -0.049 0.000 1.181 255 A CA 2.166 54.165 52.037 -0.063 0.000 0.627 255 A CB -0.636 18.346 19.000 -0.031 0.000 0.818 255 A HN 0.347 nan 8.150 nan 0.000 0.445 256 D N 0.037 120.418 120.400 -0.032 0.000 2.104 256 D HA -0.155 4.485 4.640 0.000 0.000 0.194 256 D C 1.861 178.141 176.300 -0.033 0.000 0.994 256 D CA 1.412 55.396 54.000 -0.027 0.000 0.830 256 D CB -0.400 40.390 40.800 -0.016 0.000 0.959 256 D HN 0.540 nan 8.370 nan 0.000 0.452 257 I N 0.508 121.056 120.570 -0.036 0.000 2.226 257 I HA -0.235 3.935 4.170 0.000 0.000 0.245 257 I C 2.499 178.589 176.117 -0.045 0.000 1.100 257 I CA 0.624 61.902 61.300 -0.036 0.000 1.374 257 I CB -0.118 37.861 38.000 -0.035 0.000 1.057 257 I HN -0.019 nan 8.210 nan 0.000 0.413 258 L N 0.379 121.565 121.223 -0.061 0.000 2.083 258 L HA -0.215 4.125 4.340 0.000 0.000 0.209 258 L C 2.817 179.649 176.870 -0.063 0.000 1.083 258 L CA 1.659 56.459 54.840 -0.067 0.000 0.752 258 L CB -0.515 41.488 42.059 -0.093 0.000 0.899 258 L HN 0.396 nan 8.230 nan 0.000 0.433 259 S N -1.328 114.337 115.700 -0.059 0.000 2.400 259 S HA -0.169 4.301 4.470 0.000 0.000 0.232 259 S C 1.614 176.185 174.600 -0.049 0.000 1.025 259 S CA 1.511 59.676 58.200 -0.058 0.000 0.993 259 S CB -0.685 62.485 63.200 -0.050 0.000 0.808 259 S HN 0.561 nan 8.310 nan 0.000 0.478 260 T N -2.325 112.204 114.554 -0.040 0.000 3.174 260 T HA 0.408 4.758 4.350 0.000 0.000 0.269 260 T C 0.983 175.665 174.700 -0.031 0.000 1.017 260 T CA -0.078 62.003 62.100 -0.032 0.000 0.899 260 T CB 0.214 69.067 68.868 -0.025 0.000 1.077 260 T HN 0.224 nan 8.240 nan 0.000 0.552 261 S N 1.013 116.691 115.700 -0.036 0.000 2.593 261 S HA 0.537 5.007 4.470 0.000 0.000 0.217 261 S C 1.358 175.937 174.600 -0.035 0.000 0.966 261 S CA 0.208 58.388 58.200 -0.034 0.000 0.914 261 S CB -0.315 62.863 63.200 -0.037 0.000 0.776 261 S HN 1.159 nan 8.310 nan 0.000 0.523 262 G N 1.445 110.224 108.800 -0.035 0.000 2.760 262 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 262 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 262 G C 0.684 175.561 174.900 -0.039 0.000 1.359 262 G CA 0.033 45.113 45.100 -0.033 0.000 0.861 262 G HN 0.467 nan 8.290 nan 0.000 0.541 263 T N -2.970 111.566 114.554 -0.030 0.000 2.985 263 T HA 0.280 4.630 4.350 0.000 0.000 0.266 263 T C 1.170 175.824 174.700 -0.076 0.000 1.076 263 T CA 1.601 63.686 62.100 -0.025 0.000 1.135 263 T CB 0.041 68.920 68.868 0.018 0.000 0.890 263 T HN 1.316 nan 8.240 nan 0.000 0.480 264 V N 2.526 122.370 119.914 -0.117 0.000 2.406 264 V HA 0.491 4.611 4.120 0.000 0.000 0.272 264 V C -0.323 175.674 176.094 -0.162 0.000 1.043 264 V CA -0.831 61.321 62.300 -0.247 0.000 0.915 264 V CB 1.293 32.996 31.823 -0.200 0.000 0.988 264 V HN 0.255 nan 8.190 nan 0.000 0.466 265 V N 4.270 124.079 119.914 -0.175 0.000 2.349 265 V HA 0.350 4.470 4.120 0.000 0.000 0.284 265 V C 0.207 176.259 176.094 -0.069 0.000 1.014 265 V CA -0.259 61.992 62.300 -0.082 0.000 0.826 265 V CB 1.782 33.585 31.823 -0.033 0.000 1.009 265 V HN 0.907 nan 8.190 nan 0.000 0.431 266 T N 7.092 121.617 114.554 -0.048 0.000 2.770 266 T HA 0.611 4.961 4.350 0.000 0.000 0.297 266 T C -0.104 174.593 174.700 -0.006 0.000 0.997 266 T CA -0.076 62.008 62.100 -0.026 0.000 0.949 266 T CB 0.448 69.302 68.868 -0.022 0.000 0.941 266 T HN 0.636 nan 8.240 nan 0.000 0.457 267 I N 0.425 120.995 120.570 0.001 0.000 2.562 267 I HA 0.696 4.866 4.170 0.000 0.000 0.301 267 I C -0.228 175.901 176.117 0.020 0.000 1.003 267 I CA -0.714 60.590 61.300 0.008 0.000 1.127 267 I CB 2.007 40.006 38.000 -0.002 0.000 1.304 267 I HN 0.258 nan 8.210 nan 0.000 0.446 268 T N 7.027 121.604 114.554 0.038 0.000 2.837 268 T HA 0.674 5.024 4.350 0.000 0.000 0.285 268 T C -0.094 174.656 174.700 0.082 0.000 0.984 268 T CA -0.368 61.770 62.100 0.064 0.000 1.049 268 T CB 1.028 69.943 68.868 0.078 0.000 0.947 268 T HN 0.612 nan 8.240 nan 0.000 0.472 269 I N 0.898 121.534 120.570 0.109 0.000 3.042 269 I HA 0.859 5.029 4.170 0.000 0.000 0.310 269 I C -0.953 175.283 176.117 0.199 0.000 1.117 269 I CA -1.598 59.792 61.300 0.151 0.000 1.003 269 I CB 2.406 40.494 38.000 0.146 0.000 1.228 269 I HN 0.720 nan 8.210 nan 0.000 0.443 270 M N 1.805 121.508 119.600 0.171 0.000 2.578 270 M HA 0.694 5.174 4.480 0.000 0.000 0.276 270 M C -3.072 173.015 176.300 -0.355 0.000 1.245 270 M CA -1.774 53.563 55.300 0.062 0.000 0.871 270 M CB 1.947 34.645 32.600 0.163 0.000 1.722 270 M HN 0.174 nan 8.290 nan 0.000 0.473 271 P HA 0.128 nan 4.420 nan 0.000 0.267 271 P C 0.149 177.069 177.300 -0.632 0.000 1.200 271 P CA 0.195 62.610 63.100 -1.141 0.000 0.772 271 P CB 0.601 31.531 31.700 -1.284 0.000 0.855 272 A N 3.138 125.670 122.820 -0.479 0.000 2.015 272 A HA -0.025 4.295 4.320 0.000 0.000 0.219 272 A C 0.523 178.037 177.584 -0.117 0.000 1.163 272 A CA 0.675 52.596 52.037 -0.194 0.000 0.646 272 A CB -1.291 17.627 19.000 -0.136 0.000 0.806 272 A HN 0.527 nan 8.150 nan 0.000 0.448 273 F N 0.000 119.797 119.950 -0.255 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 57.852 58.000 -0.247 0.000 1.383 273 F CB 0.000 38.776 39.000 -0.373 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574