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 1jk3_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHAIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 106 G C 0.000 174.824 174.900 -0.127 0.000 0.946 106 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 107 P HA 0.461 nan 4.420 nan 0.000 0.265 107 P C -0.341 176.814 177.300 -0.241 0.000 1.193 107 P CA -0.112 62.872 63.100 -0.193 0.000 0.765 107 P CB 1.181 32.753 31.700 -0.214 0.000 0.823 108 V N -1.205 118.554 119.914 -0.258 0.000 3.078 108 V HA 0.530 4.679 4.120 0.049 0.000 0.311 108 V C -0.970 175.005 176.094 -0.198 0.000 1.138 108 V CA -1.476 60.678 62.300 -0.244 0.000 1.007 108 V CB 1.294 32.926 31.823 -0.318 0.000 1.045 108 V HN 0.453 nan 8.190 nan 0.000 0.432 109 W N 1.495 122.908 121.300 0.188 0.000 2.210 109 W HA 0.546 5.237 4.660 0.052 0.000 0.330 109 W C 1.005 177.584 176.519 0.099 0.000 1.334 109 W CA -0.440 56.994 57.345 0.149 0.000 1.227 109 W CB 0.541 30.106 29.460 0.175 0.000 1.178 109 W HN 0.392 nan 8.180 nan 0.000 0.560 110 R N 3.245 123.889 120.500 0.241 0.000 2.694 110 R HA 0.144 4.513 4.340 0.049 0.000 0.334 110 R C -0.421 175.882 176.300 0.005 0.000 1.143 110 R CA -0.234 55.914 56.100 0.080 0.000 1.073 110 R CB -0.712 29.609 30.300 0.035 0.000 1.366 110 R HN 0.570 nan 8.270 nan 0.000 0.577 111 K N -2.164 118.236 120.400 -0.000 0.000 2.555 111 K HA 0.381 4.730 4.320 0.049 0.000 0.279 111 K C -0.327 176.152 176.600 -0.201 0.000 0.986 111 K CA -0.854 55.355 56.287 -0.130 0.000 0.880 111 K CB 1.178 33.687 32.500 0.015 0.000 1.474 111 K HN -0.170 nan 8.250 nan 0.000 0.433 112 H N -0.098 118.948 119.070 -0.041 0.000 2.582 112 H HA 0.123 4.709 4.556 0.050 0.000 0.269 112 H C -0.288 174.811 175.328 -0.382 0.000 0.962 112 H CA 0.463 56.376 56.048 -0.225 0.000 1.230 112 H CB 0.198 29.774 29.762 -0.309 0.000 1.445 112 H HN 0.424 nan 8.280 nan 0.000 0.528 113 Y N 1.598 121.856 120.300 -0.069 0.000 2.367 113 Y HA 0.260 4.841 4.550 0.051 0.000 0.342 113 Y C 0.252 176.018 175.900 -0.223 0.000 0.979 113 Y CA -0.465 57.544 58.100 -0.152 0.000 1.161 113 Y CB 0.988 39.393 38.460 -0.092 0.000 1.155 113 Y HN -0.099 nan 8.280 nan 0.000 0.503 114 I N 3.289 123.741 120.570 -0.197 0.000 2.530 114 I HA 0.346 4.545 4.170 0.049 0.000 0.297 114 I C 0.144 176.187 176.117 -0.124 0.000 1.011 114 I CA -0.764 60.372 61.300 -0.273 0.000 1.107 114 I CB 1.893 39.645 38.000 -0.414 0.000 1.285 114 I HN 0.524 nan 8.210 nan 0.000 0.436 115 T N 3.014 117.486 114.554 -0.137 0.000 2.918 115 T HA 0.761 5.141 4.350 0.049 0.000 0.286 115 T C -0.732 173.945 174.700 -0.039 0.000 1.026 115 T CA -0.574 61.467 62.100 -0.098 0.000 1.031 115 T CB 1.884 70.685 68.868 -0.112 0.000 1.046 115 T HN 0.517 nan 8.240 nan 0.000 0.479 116 Y N -0.390 119.797 120.300 -0.188 0.000 2.576 116 Y HA 0.847 5.424 4.550 0.045 0.000 0.346 116 Y C -0.610 175.256 175.900 -0.056 0.000 1.018 116 Y CA -1.562 56.457 58.100 -0.135 0.000 1.050 116 Y CB 1.802 40.113 38.460 -0.249 0.000 1.280 116 Y HN 0.976 nan 8.280 nan 0.000 0.474 117 R N 2.664 123.246 120.500 0.137 0.000 2.651 117 R HA 0.625 4.995 4.340 0.049 0.000 0.278 117 R C -2.075 174.307 176.300 0.137 0.000 1.010 117 R CA -0.790 55.339 56.100 0.050 0.000 0.896 117 R CB 1.726 32.039 30.300 0.022 0.000 1.211 117 R HN 0.955 nan 8.270 nan 0.000 0.456 118 I N 4.357 124.976 120.570 0.081 0.000 2.291 118 I HA 0.092 4.292 4.170 0.049 0.000 0.290 118 I C 0.958 177.038 176.117 -0.062 0.000 1.050 118 I CA -0.344 60.936 61.300 -0.033 0.000 1.245 118 I CB 1.340 39.232 38.000 -0.181 0.000 1.405 118 I HN 0.759 nan 8.210 nan 0.000 0.478 119 N N 5.550 124.242 118.700 -0.013 0.000 2.142 119 N HA -0.129 4.641 4.740 0.049 0.000 0.186 119 N C 0.173 175.710 175.510 0.045 0.000 1.023 119 N CA 1.220 54.290 53.050 0.034 0.000 0.852 119 N CB 0.303 38.822 38.487 0.054 0.000 0.998 119 N HN 0.776 nan 8.380 nan 0.000 0.424 120 N N -2.205 116.500 118.700 0.008 0.000 2.927 120 N HA 0.088 4.858 4.740 0.049 0.000 0.248 120 N C -1.895 173.601 175.510 -0.023 0.000 1.443 120 N CA -0.582 52.520 53.050 0.086 0.000 0.870 120 N CB 0.558 39.129 38.487 0.139 0.000 1.444 120 N HN -0.030 nan 8.380 nan 0.000 0.519 121 Y N -0.329 120.000 120.300 0.049 0.000 2.376 121 Y HA 0.345 4.923 4.550 0.047 0.000 0.340 121 Y C 0.874 176.566 175.900 -0.346 0.000 0.965 121 Y CA -0.649 57.371 58.100 -0.133 0.000 1.078 121 Y CB 2.089 40.498 38.460 -0.086 0.000 1.193 121 Y HN 0.585 nan 8.280 nan 0.000 0.452 122 T N 5.264 119.345 114.554 -0.787 0.000 2.928 122 T HA 0.068 4.447 4.350 0.049 0.000 0.305 122 T C -1.444 173.125 174.700 -0.218 0.000 1.035 122 T CA -1.244 60.472 62.100 -0.640 0.000 1.145 122 T CB 0.590 68.875 68.868 -0.973 0.000 0.963 122 T HN 0.508 nan 8.240 nan 0.000 0.545 123 P HA 0.102 nan 4.420 nan 0.000 0.245 123 P C 0.382 177.699 177.300 0.027 0.000 1.212 123 P CA 0.312 63.409 63.100 -0.005 0.000 0.774 123 P CB 0.264 31.983 31.700 0.033 0.000 0.999 124 D N -0.541 119.859 120.400 -0.000 0.000 2.269 124 D HA 0.041 4.711 4.640 0.049 0.000 0.208 124 D C 1.087 177.335 176.300 -0.086 0.000 0.963 124 D CA 1.097 55.094 54.000 -0.005 0.000 0.864 124 D CB -0.001 40.657 40.800 -0.235 0.000 0.936 124 D HN 0.292 nan 8.370 nan 0.000 0.505 125 M N -0.033 119.520 119.600 -0.079 0.000 2.658 125 M HA 0.252 4.762 4.480 0.049 0.000 0.295 125 M C -0.576 175.711 176.300 -0.022 0.000 1.248 125 M CA -0.928 54.339 55.300 -0.055 0.000 0.843 125 M CB 2.182 34.739 32.600 -0.071 0.000 1.749 125 M HN -0.345 nan 8.290 nan 0.000 0.464 126 N N 1.433 120.129 118.700 -0.005 0.000 2.492 126 N HA 0.069 4.839 4.740 0.049 0.000 0.260 126 N C 0.549 176.051 175.510 -0.015 0.000 1.215 126 N CA 0.141 53.183 53.050 -0.014 0.000 0.923 126 N CB 0.954 39.436 38.487 -0.008 0.000 1.092 126 N HN 0.629 nan 8.380 nan 0.000 0.448 127 R N 2.167 122.626 120.500 -0.068 0.000 2.096 127 R HA -0.222 4.148 4.340 0.049 0.000 0.240 127 R C 1.659 177.952 176.300 -0.011 0.000 1.139 127 R CA 1.934 57.949 56.100 -0.141 0.000 0.952 127 R CB -0.003 30.082 30.300 -0.358 0.000 0.854 127 R HN 0.768 nan 8.270 nan 0.000 0.436 128 E N -0.385 119.810 120.200 -0.009 0.000 2.153 128 E HA -0.197 4.183 4.350 0.049 0.000 0.194 128 E C 0.912 177.572 176.600 0.100 0.000 0.988 128 E CA 1.404 57.831 56.400 0.045 0.000 0.811 128 E CB -0.144 29.562 29.700 0.010 0.000 0.746 128 E HN 0.373 nan 8.360 nan 0.000 0.466 129 D N 1.054 121.496 120.400 0.071 0.000 2.183 129 D HA -0.068 4.601 4.640 0.049 0.000 0.203 129 D C 2.203 178.591 176.300 0.146 0.000 0.969 129 D CA 0.823 54.879 54.000 0.092 0.000 0.842 129 D CB 0.021 40.848 40.800 0.045 0.000 0.957 129 D HN 0.114 nan 8.370 nan 0.000 0.484 130 V N 1.618 121.618 119.914 0.144 0.000 2.295 130 V HA -0.221 3.929 4.120 0.049 0.000 0.246 130 V C 1.929 178.143 176.094 0.201 0.000 1.049 130 V CA 1.713 64.106 62.300 0.155 0.000 1.024 130 V CB -0.419 31.537 31.823 0.222 0.000 0.648 130 V HN 0.051 nan 8.190 nan 0.000 0.447 131 D N -1.026 119.544 120.400 0.284 0.000 2.104 131 D HA -0.223 4.447 4.640 0.049 0.000 0.194 131 D C 1.947 178.397 176.300 0.250 0.000 0.994 131 D CA 1.761 55.931 54.000 0.283 0.000 0.830 131 D CB -0.340 40.622 40.800 0.269 0.000 0.959 131 D HN 0.583 nan 8.370 nan 0.000 0.452 132 Y N 1.241 121.606 120.300 0.109 0.000 2.200 132 Y HA -0.140 4.458 4.550 0.080 0.000 0.290 132 Y C 2.283 178.226 175.900 0.072 0.000 1.137 132 Y CA 1.707 59.855 58.100 0.079 0.000 1.163 132 Y CB -0.248 38.237 38.460 0.042 0.000 0.988 132 Y HN -0.047 nan 8.280 nan 0.000 0.518 133 A N 0.393 123.344 122.820 0.218 0.000 1.877 133 A HA -0.179 4.170 4.320 0.049 0.000 0.216 133 A C 2.111 179.743 177.584 0.081 0.000 1.186 133 A CA 1.943 54.077 52.037 0.162 0.000 0.620 133 A CB -0.897 18.197 19.000 0.156 0.000 0.822 133 A HN 0.483 nan 8.150 nan 0.000 0.443 134 I N -0.378 120.201 120.570 0.015 0.000 2.202 134 I HA -0.179 4.021 4.170 0.049 0.000 0.242 134 I C 2.535 178.637 176.117 -0.025 0.000 1.091 134 I CA 1.736 62.987 61.300 -0.080 0.000 1.368 134 I CB -1.318 36.648 38.000 -0.056 0.000 1.058 134 I HN 0.472 nan 8.210 nan 0.000 0.410 135 R N 1.244 121.788 120.500 0.073 0.000 2.083 135 R HA -0.193 4.176 4.340 0.049 0.000 0.237 135 R C 2.254 178.563 176.300 0.014 0.000 1.137 135 R CA 1.500 57.664 56.100 0.107 0.000 0.951 135 R CB 0.009 30.363 30.300 0.091 0.000 0.851 135 R HN 0.158 nan 8.270 nan 0.000 0.434 136 K N 0.146 120.476 120.400 -0.117 0.000 2.097 136 K HA -0.064 4.285 4.320 0.049 0.000 0.205 136 K C 1.992 178.687 176.600 0.158 0.000 1.050 136 K CA 1.264 57.497 56.287 -0.089 0.000 0.938 136 K CB -0.284 32.011 32.500 -0.341 0.000 0.718 136 K HN 0.312 nan 8.250 nan 0.000 0.442 137 A N 0.472 123.366 122.820 0.123 0.000 1.902 137 A HA -0.107 4.243 4.320 0.049 0.000 0.217 137 A C 2.115 179.573 177.584 -0.210 0.000 1.181 137 A CA 1.119 53.070 52.037 -0.144 0.000 0.623 137 A CB -0.724 18.058 19.000 -0.364 0.000 0.818 137 A HN 0.204 nan 8.150 nan 0.000 0.443 138 F N 0.083 119.912 119.950 -0.202 0.000 2.134 138 F HA -0.215 4.327 4.527 0.025 0.000 0.299 138 F C 2.787 178.561 175.800 -0.044 0.000 1.097 138 F CA 1.778 59.567 58.000 -0.353 0.000 1.264 138 F CB -0.272 38.346 39.000 -0.637 0.000 1.001 138 F HN 0.278 nan 8.300 nan 0.000 0.479 139 Q N -0.230 119.684 119.800 0.189 0.000 2.135 139 Q HA -0.185 4.185 4.340 0.049 0.000 0.204 139 Q C 2.354 178.427 176.000 0.122 0.000 0.981 139 Q CA 1.617 57.526 55.803 0.177 0.000 0.856 139 Q CB -0.465 28.332 28.738 0.099 0.000 0.902 139 Q HN 0.279 nan 8.270 nan 0.000 0.425 140 V N -0.411 119.518 119.914 0.025 0.000 2.324 140 V HA -0.275 3.875 4.120 0.049 0.000 0.250 140 V C 1.522 177.507 176.094 -0.181 0.000 1.060 140 V CA 2.040 64.260 62.300 -0.134 0.000 1.042 140 V CB -0.533 31.101 31.823 -0.315 0.000 0.650 140 V HN 0.495 nan 8.190 nan 0.000 0.450 141 W N 0.093 121.457 121.300 0.106 0.000 2.523 141 W HA -0.055 4.645 4.660 0.066 0.000 0.278 141 W C 2.821 179.471 176.519 0.219 0.000 1.236 141 W CA 0.863 58.292 57.345 0.140 0.000 1.306 141 W CB -0.488 29.039 29.460 0.111 0.000 1.101 141 W HN 0.291 nan 8.180 nan 0.000 0.577 142 S N 0.251 116.266 115.700 0.526 0.000 2.447 142 S HA -0.180 4.319 4.470 0.049 0.000 0.233 142 S C 1.501 176.205 174.600 0.173 0.000 1.006 142 S CA 1.229 59.630 58.200 0.336 0.000 0.957 142 S CB -0.637 62.765 63.200 0.335 0.000 0.773 142 S HN 0.209 nan 8.310 nan 0.000 0.507 143 N N 1.794 120.584 118.700 0.150 0.000 2.289 143 N HA -0.032 4.737 4.740 0.049 0.000 0.184 143 N C 1.394 176.950 175.510 0.076 0.000 1.016 143 N CA 1.473 54.572 53.050 0.082 0.000 0.872 143 N CB -0.170 38.344 38.487 0.045 0.000 0.973 143 N HN 0.679 nan 8.380 nan 0.000 0.433 144 V N -3.285 116.701 119.914 0.119 0.000 3.159 144 V HA 0.393 4.543 4.120 0.049 0.000 0.333 144 V C 0.329 176.516 176.094 0.155 0.000 1.424 144 V CA -0.098 62.276 62.300 0.123 0.000 1.125 144 V CB -0.155 31.746 31.823 0.130 0.000 1.075 144 V HN 0.163 nan 8.190 nan 0.000 0.482 145 T N -3.551 111.083 114.554 0.133 0.000 2.812 145 T HA 0.624 5.003 4.350 0.049 0.000 0.294 145 T C -2.733 171.977 174.700 0.018 0.000 1.159 145 T CA -1.030 61.132 62.100 0.104 0.000 1.008 145 T CB 1.611 70.522 68.868 0.071 0.000 1.289 145 T HN -0.005 nan 8.240 nan 0.000 0.514 146 P HA 0.296 nan 4.420 nan 0.000 0.245 146 P C 0.086 177.259 177.300 -0.212 0.000 1.212 146 P CA -0.108 62.907 63.100 -0.142 0.000 0.774 146 P CB -0.160 31.402 31.700 -0.230 0.000 0.999 147 L N 0.210 121.307 121.223 -0.210 0.000 2.417 147 L HA 0.219 4.588 4.340 0.049 0.000 0.268 147 L C 0.919 177.482 176.870 -0.511 0.000 1.158 147 L CA -0.038 54.553 54.840 -0.414 0.000 0.819 147 L CB 0.351 42.048 42.059 -0.603 0.000 1.112 147 L HN -0.220 nan 8.230 nan 0.000 0.458 148 K N 2.697 122.720 120.400 -0.629 0.000 2.324 148 K HA 0.546 4.895 4.320 0.049 0.000 0.253 148 K C -1.209 175.038 176.600 -0.587 0.000 0.932 148 K CA -0.463 55.549 56.287 -0.458 0.000 0.799 148 K CB 2.072 34.399 32.500 -0.289 0.000 1.154 148 K HN 0.176 nan 8.250 nan 0.000 0.425 149 F N 0.208 120.139 119.950 -0.031 0.000 2.495 149 F HA 0.399 4.937 4.527 0.019 0.000 0.327 149 F C 0.339 176.120 175.800 -0.032 0.000 1.103 149 F CA -0.555 57.389 58.000 -0.094 0.000 0.949 149 F CB 2.126 40.989 39.000 -0.228 0.000 1.142 149 F HN 0.197 nan 8.300 nan 0.000 0.457 150 S N 2.034 117.780 115.700 0.078 0.000 2.557 150 S HA 0.377 4.876 4.470 0.049 0.000 0.291 150 S C -0.828 173.534 174.600 -0.396 0.000 1.116 150 S CA -1.054 57.104 58.200 -0.070 0.000 0.992 150 S CB 1.888 65.053 63.200 -0.059 0.000 1.028 150 S HN 0.547 nan 8.310 nan 0.000 0.484 151 K N 3.421 123.459 120.400 -0.603 0.000 2.276 151 K HA 0.516 4.865 4.320 0.049 0.000 0.283 151 K C -0.438 175.910 176.600 -0.421 0.000 1.044 151 K CA -0.411 55.311 56.287 -0.941 0.000 0.944 151 K CB 0.266 32.336 32.500 -0.716 0.000 1.012 151 K HN 0.725 nan 8.250 nan 0.000 0.472 152 I N 0.704 121.065 120.570 -0.348 0.000 2.846 152 I HA 0.415 4.614 4.170 0.049 0.000 0.307 152 I C -0.339 175.710 176.117 -0.114 0.000 1.053 152 I CA -0.962 60.233 61.300 -0.174 0.000 1.050 152 I CB 2.167 40.089 38.000 -0.130 0.000 1.239 152 I HN 0.506 nan 8.210 nan 0.000 0.439 153 N N 1.511 120.176 118.700 -0.059 0.000 2.171 153 N HA 0.134 4.904 4.740 0.049 0.000 0.212 153 N C -0.275 175.235 175.510 0.000 0.000 1.184 153 N CA 0.367 53.409 53.050 -0.014 0.000 0.888 153 N CB 1.050 39.538 38.487 0.001 0.000 1.038 153 N HN 0.909 nan 8.380 nan 0.000 0.517 154 T N -3.221 111.325 114.554 -0.012 0.000 2.868 154 T HA 0.704 5.084 4.350 0.049 0.000 0.306 154 T C 0.375 175.070 174.700 -0.009 0.000 1.224 154 T CA -0.220 61.878 62.100 -0.003 0.000 1.012 154 T CB 2.622 71.488 68.868 -0.004 0.000 1.221 154 T HN 0.222 nan 8.240 nan 0.000 0.499 155 G N 1.019 109.819 108.800 -0.001 0.000 2.741 155 G HA2 -0.076 3.914 3.960 0.049 0.000 0.222 155 G HA3 -0.076 3.914 3.960 0.049 0.000 0.222 155 G C -0.333 174.569 174.900 0.003 0.000 1.364 155 G CA -0.194 44.905 45.100 -0.002 0.000 0.866 155 G HN 1.240 nan 8.290 nan 0.000 0.555 156 M N 1.072 120.674 119.600 0.003 0.000 2.144 156 M HA 0.638 5.147 4.480 0.049 0.000 0.356 156 M C 0.567 176.869 176.300 0.004 0.000 1.217 156 M CA 0.027 55.335 55.300 0.012 0.000 1.087 156 M CB 0.634 33.245 32.600 0.017 0.000 1.609 156 M HN 1.554 nan 8.290 nan 0.000 0.467 157 A N 3.831 126.658 122.820 0.013 0.000 2.281 157 A HA 0.384 4.734 4.320 0.049 0.000 0.329 157 A C 0.355 177.949 177.584 0.017 0.000 1.122 157 A CA -0.728 51.308 52.037 -0.002 0.000 0.850 157 A CB 0.605 19.610 19.000 0.009 0.000 1.207 157 A HN 0.921 nan 8.150 nan 0.000 0.495 158 D N 0.028 120.405 120.400 -0.038 0.000 2.097 158 D HA -0.051 4.619 4.640 0.049 0.000 0.195 158 D C 0.210 176.559 176.300 0.082 0.000 0.989 158 D CA 1.741 55.702 54.000 -0.065 0.000 0.827 158 D CB -0.005 40.505 40.800 -0.483 0.000 0.966 158 D HN 0.486 nan 8.370 nan 0.000 0.456 159 I N 1.606 122.230 120.570 0.090 0.000 2.359 159 I HA 0.136 4.335 4.170 0.049 0.000 0.284 159 I C -0.702 175.542 176.117 0.211 0.000 1.018 159 I CA -0.782 60.642 61.300 0.207 0.000 1.173 159 I CB 1.906 40.074 38.000 0.280 0.000 1.326 159 I HN -0.158 nan 8.210 nan 0.000 0.462 160 L N 8.485 129.821 121.223 0.188 0.000 2.265 160 L HA 0.425 4.794 4.340 0.049 0.000 0.288 160 L C -0.362 176.625 176.870 0.196 0.000 1.058 160 L CA -0.158 54.787 54.840 0.175 0.000 0.809 160 L CB 1.355 43.506 42.059 0.154 0.000 1.179 160 L HN 0.257 nan 8.230 nan 0.000 0.429 161 V N 6.338 126.352 119.914 0.168 0.000 2.383 161 V HA 0.486 4.636 4.120 0.049 0.000 0.275 161 V C -0.241 175.868 176.094 0.026 0.000 1.036 161 V CA -0.463 61.906 62.300 0.115 0.000 0.889 161 V CB 1.449 33.299 31.823 0.044 0.000 0.985 161 V HN 0.533 nan 8.190 nan 0.000 0.459 162 V N 5.609 125.541 119.914 0.029 0.000 2.638 162 V HA 0.525 4.675 4.120 0.049 0.000 0.306 162 V C -0.786 175.202 176.094 -0.177 0.000 1.052 162 V CA -0.670 61.608 62.300 -0.036 0.000 0.885 162 V CB 1.969 33.752 31.823 -0.067 0.000 0.999 162 V HN 0.644 nan 8.190 nan 0.000 0.424 163 F N 3.017 122.973 119.950 0.011 0.000 2.415 163 F HA 0.834 5.389 4.527 0.047 0.000 0.348 163 F C 0.536 176.360 175.800 0.039 0.000 1.119 163 F CA -0.123 57.894 58.000 0.027 0.000 1.069 163 F CB 1.764 40.743 39.000 -0.035 0.000 1.124 163 F HN 0.658 nan 8.300 nan 0.000 0.472 164 A N 3.987 126.932 122.820 0.208 0.000 2.609 164 A HA 0.917 5.266 4.320 0.049 0.000 0.291 164 A C -1.186 176.541 177.584 0.238 0.000 1.096 164 A CA -1.104 51.019 52.037 0.144 0.000 0.684 164 A CB 1.960 20.926 19.000 -0.056 0.000 1.282 164 A HN 0.820 nan 8.150 nan 0.000 0.412 165 R N 0.291 120.942 120.500 0.251 0.000 2.854 165 R HA 0.804 5.173 4.340 0.049 0.000 0.271 165 R C 0.610 177.122 176.300 0.354 0.000 0.994 165 R CA -0.164 56.121 56.100 0.307 0.000 0.945 165 R CB 1.029 31.452 30.300 0.204 0.000 1.194 165 R HN 2.434 nan 8.270 nan 0.000 0.476 166 G N 1.089 110.119 108.800 0.383 0.000 2.594 166 G HA2 -0.286 3.704 3.960 0.049 0.000 0.297 166 G HA3 -0.286 3.704 3.960 0.049 0.000 0.297 166 G C -0.071 175.043 174.900 0.356 0.000 1.273 166 G CA 0.139 45.426 45.100 0.313 0.000 0.974 166 G HN 1.105 nan 8.290 nan 0.000 0.552 167 A N 1.268 124.213 122.820 0.208 0.000 2.451 167 A HA 0.564 4.914 4.320 0.049 0.000 0.266 167 A C 0.776 178.458 177.584 0.164 0.000 1.119 167 A CA 0.996 53.102 52.037 0.115 0.000 0.786 167 A CB -0.246 18.788 19.000 0.057 0.000 1.061 167 A HN 1.791 nan 8.150 nan 0.000 0.503 168 H N 1.935 121.042 119.070 0.061 0.000 2.750 168 H HA 0.389 4.975 4.556 0.050 0.000 0.239 168 H C 0.634 176.000 175.328 0.063 0.000 1.210 168 H CA 0.170 56.252 56.048 0.058 0.000 0.936 168 H CB -0.351 29.439 29.762 0.048 0.000 2.074 168 H HN 1.472 nan 8.280 nan 0.000 0.622 169 G N 1.517 110.263 108.800 -0.090 0.000 2.134 169 G HA2 -0.243 3.747 3.960 0.049 0.000 0.209 169 G HA3 -0.243 3.747 3.960 0.049 0.000 0.209 169 G C -0.553 174.346 174.900 -0.001 0.000 0.993 169 G CA 0.232 45.323 45.100 -0.015 0.000 0.669 169 G HN 0.793 nan 8.290 nan 0.000 0.519 170 D N -1.996 118.370 120.400 -0.055 0.000 2.798 170 D HA 0.627 5.296 4.640 0.049 0.000 0.308 170 D C 0.324 176.777 176.300 0.256 0.000 1.187 170 D CA -1.282 52.806 54.000 0.146 0.000 1.033 170 D CB -0.208 40.806 40.800 0.356 0.000 1.445 170 D HN -0.162 nan 8.370 nan 0.000 0.550 171 F N -0.407 119.588 119.950 0.074 0.000 2.811 171 F HA 0.118 4.674 4.527 0.049 0.000 0.301 171 F C 0.737 176.307 175.800 -0.384 0.000 1.151 171 F CA 0.247 58.160 58.000 -0.146 0.000 1.412 171 F CB -0.447 38.433 39.000 -0.200 0.000 1.113 171 F HN 0.320 nan 8.300 nan 0.000 0.579 172 H N -0.595 118.388 119.070 -0.146 0.000 2.474 172 H HA 0.474 5.061 4.556 0.051 0.000 0.250 172 H C 0.629 175.736 175.328 -0.369 0.000 1.307 172 H CA -0.441 55.368 56.048 -0.398 0.000 1.058 172 H CB 0.045 29.200 29.762 -1.011 0.000 1.693 172 H HN -0.016 nan 8.280 nan 0.000 0.552 173 A N 1.062 123.793 122.820 -0.149 0.000 2.561 173 A HA 0.083 4.433 4.320 0.049 0.000 0.234 173 A C -0.134 177.506 177.584 0.093 0.000 1.055 173 A CA 0.230 52.238 52.037 -0.049 0.000 0.756 173 A CB -0.123 18.870 19.000 -0.012 0.000 0.986 173 A HN 0.246 nan 8.150 nan 0.000 0.505 174 F N 0.624 120.748 119.950 0.289 0.000 2.375 174 F HA 0.330 4.886 4.527 0.048 0.000 0.313 174 F C 1.171 177.046 175.800 0.125 0.000 1.176 174 F CA -0.178 57.943 58.000 0.202 0.000 1.142 174 F CB 0.904 40.026 39.000 0.204 0.000 1.275 174 F HN 0.667 nan 8.300 nan 0.000 0.544 175 D N -1.147 119.439 120.400 0.310 0.000 2.599 175 D HA 0.376 5.045 4.640 0.049 0.000 0.249 175 D C 0.652 177.016 176.300 0.106 0.000 1.313 175 D CA 0.225 54.324 54.000 0.165 0.000 0.815 175 D CB 0.024 40.903 40.800 0.131 0.000 1.077 175 D HN 0.779 nan 8.370 nan 0.000 0.492 176 G N 0.986 109.852 108.800 0.110 0.000 2.681 176 G HA2 -0.259 3.731 3.960 0.049 0.000 0.220 176 G HA3 -0.259 3.731 3.960 0.049 0.000 0.220 176 G C -0.491 174.417 174.900 0.014 0.000 1.353 176 G CA -0.503 44.633 45.100 0.060 0.000 0.872 176 G HN 0.490 nan 8.290 nan 0.000 0.557 177 K N 0.759 121.153 120.400 -0.010 0.000 2.448 177 K HA 0.488 4.838 4.320 0.049 0.000 0.278 177 K C 1.134 177.704 176.600 -0.049 0.000 1.009 177 K CA 1.334 57.590 56.287 -0.051 0.000 0.995 177 K CB -0.075 32.394 32.500 -0.051 0.000 0.917 177 K HN 2.540 nan 8.250 nan 0.000 0.481 178 G N 2.180 110.929 108.800 -0.084 0.000 2.698 178 G HA2 0.056 4.046 3.960 0.049 0.000 0.225 178 G HA3 0.056 4.046 3.960 0.049 0.000 0.225 178 G C 0.495 175.372 174.900 -0.037 0.000 1.345 178 G CA -0.419 44.641 45.100 -0.066 0.000 0.871 178 G HN 1.346 nan 8.290 nan 0.000 0.540 179 G N -0.656 108.134 108.800 -0.017 0.000 2.629 179 G HA2 -0.175 3.814 3.960 0.049 0.000 0.313 179 G HA3 -0.175 3.814 3.960 0.049 0.000 0.313 179 G C 0.752 175.660 174.900 0.014 0.000 1.217 179 G CA 0.881 45.986 45.100 0.009 0.000 0.994 179 G HN 1.769 nan 8.290 nan 0.000 0.549 180 I N 2.238 122.843 120.570 0.059 0.000 2.533 180 I HA 0.185 4.384 4.170 0.049 0.000 0.284 180 I C 1.598 177.740 176.117 0.043 0.000 1.109 180 I CA -0.071 61.290 61.300 0.102 0.000 1.412 180 I CB 0.879 39.022 38.000 0.238 0.000 1.396 180 I HN 0.395 nan 8.210 nan 0.000 0.543 181 L N 6.266 127.507 121.223 0.030 0.000 2.357 181 L HA 0.400 4.770 4.340 0.049 0.000 0.211 181 L C 0.762 177.662 176.870 0.051 0.000 1.075 181 L CA 0.236 55.078 54.840 0.002 0.000 0.830 181 L CB -0.041 42.027 42.059 0.015 0.000 0.996 181 L HN 0.777 nan 8.230 nan 0.000 0.467 182 A N -0.906 121.972 122.820 0.097 0.000 2.567 182 A HA 0.599 4.949 4.320 0.049 0.000 0.291 182 A C -1.674 176.042 177.584 0.219 0.000 1.048 182 A CA -0.529 51.522 52.037 0.023 0.000 0.661 182 A CB 0.898 19.692 19.000 -0.345 0.000 1.288 182 A HN 0.389 nan 8.150 nan 0.000 0.424 183 H N -1.177 117.892 119.070 -0.003 0.000 3.017 183 H HA 0.938 5.524 4.556 0.051 0.000 0.346 183 H C -0.823 174.275 175.328 -0.384 0.000 1.286 183 H CA -0.399 55.553 56.048 -0.161 0.000 1.120 183 H CB 1.530 31.175 29.762 -0.196 0.000 1.860 183 H HN 1.834 nan 8.280 nan 0.000 0.542 184 A N 1.271 123.740 122.820 -0.586 0.000 2.572 184 A HA 0.603 4.952 4.320 0.049 0.000 0.295 184 A C -1.897 175.316 177.584 -0.619 0.000 1.072 184 A CA -0.840 50.834 52.037 -0.605 0.000 0.691 184 A CB 1.089 19.939 19.000 -0.250 0.000 1.291 184 A HN 0.457 nan 8.150 nan 0.000 0.404 185 F N 0.980 120.759 119.950 -0.286 0.000 2.399 185 F HA 0.563 5.119 4.527 0.048 0.000 0.334 185 F C 1.372 177.085 175.800 -0.144 0.000 1.097 185 F CA 0.235 58.103 58.000 -0.220 0.000 1.076 185 F CB 1.741 40.617 39.000 -0.207 0.000 1.162 185 F HN 0.781 nan 8.300 nan 0.000 0.495 186 G N 1.884 110.695 108.800 0.019 0.000 2.667 186 G HA2 0.348 4.338 3.960 0.049 0.000 0.250 186 G HA3 0.348 4.338 3.960 0.049 0.000 0.250 186 G C -2.750 172.053 174.900 -0.161 0.000 1.212 186 G CA -1.289 43.772 45.100 -0.066 0.000 0.874 186 G HN 0.318 nan 8.290 nan 0.000 0.561 187 P HA 0.364 nan 4.420 nan 0.000 0.265 187 P C 0.499 177.405 177.300 -0.655 0.000 1.187 187 P CA 0.895 63.414 63.100 -0.969 0.000 0.766 187 P CB 1.044 31.912 31.700 -1.387 0.000 0.820 188 G N 0.650 109.052 108.800 -0.663 0.000 2.320 188 G HA2 0.364 4.353 3.960 0.049 0.000 0.297 188 G HA3 0.364 4.353 3.960 0.049 0.000 0.297 188 G C -0.834 174.015 174.900 -0.085 0.000 1.344 188 G CA -0.380 44.544 45.100 -0.294 0.000 0.851 188 G HN 0.545 nan 8.290 nan 0.000 0.567 189 S N -0.502 115.178 115.700 -0.035 0.000 2.614 189 S HA 0.713 5.212 4.470 0.049 0.000 0.265 189 S C 1.561 176.156 174.600 -0.009 0.000 1.303 189 S CA 0.973 59.189 58.200 0.027 0.000 1.000 189 S CB 1.046 64.250 63.200 0.007 0.000 0.935 189 S HN 2.837 nan 8.310 nan 0.000 0.551 190 G N 1.488 110.294 108.800 0.011 0.000 2.602 190 G HA2 -0.355 3.634 3.960 0.049 0.000 0.310 190 G HA3 -0.355 3.634 3.960 0.049 0.000 0.310 190 G C 0.625 175.492 174.900 -0.055 0.000 1.183 190 G CA 0.567 45.650 45.100 -0.028 0.000 0.979 190 G HN 1.306 nan 8.290 nan 0.000 0.545 191 I N 3.925 124.389 120.570 -0.176 0.000 2.830 191 I HA 0.300 4.499 4.170 0.049 0.000 0.263 191 I C 2.098 178.024 176.117 -0.317 0.000 1.230 191 I CA 1.493 62.597 61.300 -0.327 0.000 1.480 191 I CB -0.821 36.781 38.000 -0.663 0.000 1.095 191 I HN 0.930 nan 8.210 nan 0.000 0.455 192 G N 0.007 108.697 108.800 -0.183 0.000 2.287 192 G HA2 0.309 4.298 3.960 0.049 0.000 0.235 192 G HA3 0.309 4.298 3.960 0.049 0.000 0.235 192 G C 1.127 176.115 174.900 0.146 0.000 1.258 192 G CA 0.141 45.207 45.100 -0.056 0.000 0.884 192 G HN 0.884 nan 8.290 nan 0.000 0.518 193 G N 2.050 110.978 108.800 0.213 0.000 2.267 193 G HA2 -0.277 3.712 3.960 0.049 0.000 0.257 193 G HA3 -0.277 3.712 3.960 0.049 0.000 0.257 193 G C 0.317 175.378 174.900 0.269 0.000 0.998 193 G CA 0.540 45.883 45.100 0.404 0.000 0.620 193 G HN 0.829 nan 8.290 nan 0.000 0.529 194 D N 1.096 121.616 120.400 0.200 0.000 2.362 194 D HA 0.601 5.271 4.640 0.049 0.000 0.242 194 D C 0.487 176.773 176.300 -0.023 0.000 1.132 194 D CA 1.041 55.121 54.000 0.133 0.000 0.907 194 D CB 1.341 42.214 40.800 0.121 0.000 1.195 194 D HN 0.891 nan 8.370 nan 0.000 0.429 195 A N 2.218 125.021 122.820 -0.029 0.000 2.335 195 A HA 0.461 4.810 4.320 0.049 0.000 0.304 195 A C -1.008 176.520 177.584 -0.094 0.000 1.118 195 A CA -0.632 51.287 52.037 -0.198 0.000 0.757 195 A CB 0.553 19.508 19.000 -0.076 0.000 1.188 195 A HN 0.661 nan 8.150 nan 0.000 0.460 196 H N 0.995 119.778 119.070 -0.479 0.000 2.469 196 H HA 0.561 5.146 4.556 0.049 0.000 0.342 196 H C -1.528 173.535 175.328 -0.442 0.000 1.115 196 H CA -0.475 55.404 56.048 -0.282 0.000 1.204 196 H CB 1.823 31.486 29.762 -0.166 0.000 1.492 196 H HN 0.595 nan 8.280 nan 0.000 0.499 197 F N 1.089 120.954 119.950 -0.142 0.000 2.482 197 F HA 0.093 4.648 4.527 0.047 0.000 0.331 197 F C 0.255 175.930 175.800 -0.208 0.000 1.115 197 F CA -0.990 56.807 58.000 -0.337 0.000 0.955 197 F CB 1.442 39.810 39.000 -1.053 0.000 1.136 197 F HN 0.511 nan 8.300 nan 0.000 0.452 198 D N 2.595 122.803 120.400 -0.319 0.000 2.339 198 D HA -0.003 4.667 4.640 0.049 0.000 0.256 198 D C 1.003 177.446 176.300 0.239 0.000 1.214 198 D CA 0.274 53.909 54.000 -0.609 0.000 0.877 198 D CB 1.089 41.290 40.800 -0.999 0.000 1.111 198 D HN 0.581 nan 8.370 nan 0.000 0.478 199 E N 2.497 122.865 120.200 0.280 0.000 2.338 199 E HA -0.133 4.247 4.350 0.049 0.000 0.197 199 E C 0.637 177.361 176.600 0.206 0.000 1.007 199 E CA 0.850 57.478 56.400 0.379 0.000 0.849 199 E CB 0.138 30.009 29.700 0.284 0.000 0.774 199 E HN 0.425 nan 8.360 nan 0.000 0.506 200 D N 0.639 121.098 120.400 0.098 0.000 2.371 200 D HA -0.062 4.608 4.640 0.049 0.000 0.221 200 D C 0.044 176.309 176.300 -0.059 0.000 0.986 200 D CA 0.473 54.492 54.000 0.032 0.000 0.899 200 D CB 0.057 40.876 40.800 0.032 0.000 0.902 200 D HN 0.240 nan 8.370 nan 0.000 0.530 201 E N -0.041 120.057 120.200 -0.170 0.000 2.342 201 E HA 0.148 4.528 4.350 0.049 0.000 0.257 201 E C -0.338 175.989 176.600 -0.454 0.000 1.150 201 E CA -0.597 55.525 56.400 -0.464 0.000 0.926 201 E CB 0.721 29.822 29.700 -0.999 0.000 1.074 201 E HN -0.054 nan 8.360 nan 0.000 0.449 202 F N 1.515 121.104 119.950 -0.603 0.000 2.308 202 F HA 0.280 4.839 4.527 0.053 0.000 0.370 202 F C -1.041 174.471 175.800 -0.480 0.000 1.100 202 F CA -1.283 56.478 58.000 -0.399 0.000 1.108 202 F CB 0.268 39.134 39.000 -0.223 0.000 1.293 202 F HN 0.306 nan 8.300 nan 0.000 0.478 203 W N 4.888 125.850 121.300 -0.562 0.000 2.272 203 W HA 0.490 5.181 4.660 0.050 0.000 0.318 203 W C 0.380 176.504 176.519 -0.658 0.000 1.255 203 W CA -0.120 56.959 57.345 -0.444 0.000 1.200 203 W CB 1.310 30.623 29.460 -0.245 0.000 1.170 203 W HN 0.613 nan 8.180 nan 0.000 0.549 204 T N -2.285 112.144 114.554 -0.210 0.000 2.787 204 T HA 0.332 4.711 4.350 0.049 0.000 0.297 204 T C 0.582 175.208 174.700 -0.124 0.000 1.221 204 T CA -0.309 61.600 62.100 -0.318 0.000 1.006 204 T CB 1.334 69.776 68.868 -0.709 0.000 1.328 204 T HN 0.421 nan 8.240 nan 0.000 0.509 205 T N -1.408 113.092 114.554 -0.090 0.000 3.129 205 T HA 0.221 4.600 4.350 0.049 0.000 0.251 205 T C 0.850 175.636 174.700 0.143 0.000 1.117 205 T CA 0.544 62.690 62.100 0.075 0.000 1.034 205 T CB -0.801 68.144 68.868 0.128 0.000 0.968 205 T HN 0.942 nan 8.240 nan 0.000 0.526 206 H N -0.454 118.685 119.070 0.114 0.000 3.766 206 H HA 0.514 5.099 4.556 0.048 0.000 0.346 206 H C 1.147 176.454 175.328 -0.034 0.000 1.689 206 H CA -0.014 56.090 56.048 0.093 0.000 1.205 206 H CB 0.603 30.386 29.762 0.034 0.000 1.575 206 H HN 0.116 nan 8.280 nan 0.000 0.704 207 S N -0.344 115.265 115.700 -0.151 0.000 2.496 207 S HA 0.142 4.641 4.470 0.049 0.000 0.224 207 S C 1.250 175.685 174.600 -0.274 0.000 0.996 207 S CA 0.138 57.859 58.200 -0.798 0.000 0.927 207 S CB -0.686 61.981 63.200 -0.888 0.000 0.774 207 S HN 0.806 nan 8.310 nan 0.000 0.524 208 G N 0.562 109.389 108.800 0.045 0.000 2.594 208 G HA2 0.474 4.464 3.960 0.049 0.000 0.243 208 G HA3 0.474 4.464 3.960 0.049 0.000 0.243 208 G C 0.848 175.712 174.900 -0.060 0.000 1.229 208 G CA -0.123 45.018 45.100 0.067 0.000 0.843 208 G HN 1.069 nan 8.290 nan 0.000 0.578 209 G N 0.006 108.827 108.800 0.035 0.000 2.582 209 G HA2 -0.137 3.853 3.960 0.049 0.000 0.288 209 G HA3 -0.137 3.853 3.960 0.049 0.000 0.288 209 G C 0.210 175.010 174.900 -0.167 0.000 1.247 209 G CA 0.624 45.721 45.100 -0.005 0.000 0.972 209 G HN 1.392 nan 8.290 nan 0.000 0.557 210 T N 1.681 116.036 114.554 -0.333 0.000 2.792 210 T HA 0.471 4.850 4.350 0.049 0.000 0.280 210 T C 0.216 174.865 174.700 -0.085 0.000 0.990 210 T CA -0.447 61.394 62.100 -0.432 0.000 0.960 210 T CB 1.339 69.700 68.868 -0.845 0.000 0.939 210 T HN 0.709 nan 8.240 nan 0.000 0.439 211 N N 3.152 121.973 118.700 0.202 0.000 2.452 211 N HA 0.027 4.797 4.740 0.049 0.000 0.266 211 N C 0.911 176.672 175.510 0.419 0.000 1.175 211 N CA -0.329 52.924 53.050 0.338 0.000 0.945 211 N CB 0.898 39.696 38.487 0.518 0.000 1.063 211 N HN 0.442 nan 8.380 nan 0.000 0.472 212 L N 6.628 128.073 121.223 0.369 0.000 2.027 212 L HA -0.062 4.308 4.340 0.049 0.000 0.206 212 L C 1.940 178.887 176.870 0.129 0.000 1.074 212 L CA 1.648 56.634 54.840 0.244 0.000 0.745 212 L CB -1.009 41.087 42.059 0.061 0.000 0.898 212 L HN 0.691 nan 8.230 nan 0.000 0.433 213 F N -0.285 119.677 119.950 0.020 0.000 2.065 213 F HA -0.275 4.267 4.527 0.026 0.000 0.298 213 F C 2.038 177.784 175.800 -0.088 0.000 1.112 213 F CA 2.082 60.038 58.000 -0.074 0.000 1.212 213 F CB -0.322 38.624 39.000 -0.090 0.000 0.975 213 F HN 0.063 nan 8.300 nan 0.000 0.476 214 L N -0.239 120.867 121.223 -0.195 0.000 2.046 214 L HA -0.213 4.156 4.340 0.049 0.000 0.208 214 L C 2.389 179.216 176.870 -0.073 0.000 1.077 214 L CA 1.772 56.413 54.840 -0.333 0.000 0.747 214 L CB -1.175 40.875 42.059 -0.015 0.000 0.896 214 L HN 0.205 nan 8.230 nan 0.000 0.432 215 T N -0.141 114.525 114.554 0.186 0.000 2.777 215 T HA -0.130 4.249 4.350 0.049 0.000 0.266 215 T C 2.003 176.833 174.700 0.216 0.000 1.040 215 T CA 1.265 63.537 62.100 0.287 0.000 1.141 215 T CB -0.185 68.975 68.868 0.487 0.000 0.868 215 T HN 0.438 nan 8.240 nan 0.000 0.444 216 A N 0.942 123.833 122.820 0.118 0.000 1.969 216 A HA -0.002 4.347 4.320 0.049 0.000 0.218 216 A C 2.552 180.068 177.584 -0.114 0.000 1.169 216 A CA 1.016 53.085 52.037 0.053 0.000 0.635 216 A CB -0.910 18.000 19.000 -0.151 0.000 0.810 216 A HN 0.350 nan 8.150 nan 0.000 0.445 217 V N -0.446 119.313 119.914 -0.259 0.000 2.287 217 V HA -0.323 3.826 4.120 0.049 0.000 0.248 217 V C 2.448 178.665 176.094 0.205 0.000 1.053 217 V CA 2.569 64.784 62.300 -0.142 0.000 1.027 217 V CB -1.011 30.530 31.823 -0.471 0.000 0.646 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.387 119.484 119.070 0.044 0.000 2.293 218 H HA -0.131 4.454 4.556 0.048 0.000 0.300 218 H C 2.179 177.477 175.328 -0.051 0.000 1.082 218 H CA 2.089 58.170 56.048 0.054 0.000 1.308 218 H CB -0.239 29.563 29.762 0.068 0.000 1.375 218 H HN 0.354 nan 8.280 nan 0.000 0.495 219 A N 0.720 123.609 122.820 0.115 0.000 1.883 219 A HA -0.162 4.188 4.320 0.049 0.000 0.217 219 A C 2.523 180.039 177.584 -0.113 0.000 1.186 219 A CA 1.888 53.929 52.037 0.006 0.000 0.624 219 A CB -0.920 17.989 19.000 -0.152 0.000 0.822 219 A HN 0.552 nan 8.150 nan 0.000 0.444 220 I N -0.235 120.235 120.570 -0.167 0.000 2.361 220 I HA -0.182 4.018 4.170 0.049 0.000 0.251 220 I C 2.648 178.492 176.117 -0.455 0.000 1.133 220 I CA 0.860 61.978 61.300 -0.304 0.000 1.413 220 I CB -0.588 37.104 38.000 -0.514 0.000 1.073 220 I HN 0.402 nan 8.210 nan 0.000 0.424 221 G N 0.453 108.940 108.800 -0.522 0.000 2.476 221 G HA2 -0.280 3.710 3.960 0.049 0.000 0.218 221 G HA3 -0.280 3.710 3.960 0.049 0.000 0.218 221 G C 1.518 176.116 174.900 -0.503 0.000 1.164 221 G CA 0.895 45.495 45.100 -0.834 0.000 0.768 221 G HN 0.361 nan 8.290 nan 0.000 0.560 222 H N 0.792 119.677 119.070 -0.309 0.000 2.353 222 H HA -0.013 4.574 4.556 0.052 0.000 0.300 222 H C 3.034 178.271 175.328 -0.151 0.000 1.090 222 H CA 1.409 57.319 56.048 -0.230 0.000 1.327 222 H CB -0.558 29.071 29.762 -0.223 0.000 1.383 222 H HN 0.293 nan 8.280 nan 0.000 0.508 223 S N 0.541 116.252 115.700 0.018 0.000 2.419 223 S HA -0.071 4.429 4.470 0.049 0.000 0.235 223 S C 2.195 176.956 174.600 0.268 0.000 1.019 223 S CA 0.672 58.953 58.200 0.134 0.000 0.982 223 S CB -0.125 63.166 63.200 0.151 0.000 0.789 223 S HN 0.301 nan 8.310 nan 0.000 0.490 224 L N -0.203 121.085 121.223 0.109 0.000 2.567 224 L HA 0.275 4.645 4.340 0.049 0.000 0.225 224 L C 1.675 178.639 176.870 0.158 0.000 1.119 224 L CA 0.489 55.469 54.840 0.234 0.000 0.871 224 L CB -0.072 41.988 42.059 0.002 0.000 1.036 224 L HN 0.500 nan 8.230 nan 0.000 0.459 225 G N 0.009 108.808 108.800 -0.002 0.000 2.205 225 G HA2 -0.170 3.820 3.960 0.049 0.000 0.180 225 G HA3 -0.170 3.820 3.960 0.049 0.000 0.180 225 G C 0.070 174.937 174.900 -0.056 0.000 1.004 225 G CA -0.626 44.444 45.100 -0.050 0.000 0.670 225 G HN 0.095 nan 8.290 nan 0.000 0.496 226 L N 1.054 122.225 121.223 -0.086 0.000 2.417 226 L HA 0.623 4.993 4.340 0.049 0.000 0.268 226 L C 1.436 178.306 176.870 0.000 0.000 1.158 226 L CA 0.056 54.845 54.840 -0.085 0.000 0.819 226 L CB 0.958 42.904 42.059 -0.188 0.000 1.112 226 L HN 0.213 nan 8.230 nan 0.000 0.458 227 G N -0.192 108.613 108.800 0.009 0.000 2.671 227 G HA2 0.341 4.331 3.960 0.049 0.000 0.275 227 G HA3 0.341 4.331 3.960 0.049 0.000 0.275 227 G C -0.714 174.252 174.900 0.110 0.000 1.368 227 G CA -0.563 44.558 45.100 0.036 0.000 1.044 227 G HN 0.632 nan 8.290 nan 0.000 0.543 228 H N -1.075 118.076 119.070 0.135 0.000 2.615 228 H HA 0.401 4.986 4.556 0.048 0.000 0.363 228 H C 0.112 175.504 175.328 0.107 0.000 1.148 228 H CA -0.014 56.110 56.048 0.128 0.000 1.401 228 H CB 1.360 31.201 29.762 0.131 0.000 1.461 228 H HN 0.382 nan 8.280 nan 0.000 0.588 229 S N 0.387 116.254 115.700 0.278 0.000 2.509 229 S HA 0.085 4.585 4.470 0.049 0.000 0.297 229 S C 1.010 175.785 174.600 0.293 0.000 1.118 229 S CA -0.522 57.818 58.200 0.233 0.000 1.074 229 S CB 0.976 64.306 63.200 0.217 0.000 1.038 229 S HN 0.739 nan 8.310 nan 0.000 0.498 230 S N 2.219 118.065 115.700 0.244 0.000 2.562 230 S HA 0.069 4.568 4.470 0.049 0.000 0.221 230 S C 0.244 175.021 174.600 0.294 0.000 0.975 230 S CA -0.077 58.297 58.200 0.291 0.000 0.918 230 S CB -0.233 63.071 63.200 0.172 0.000 0.772 230 S HN 0.727 nan 8.310 nan 0.000 0.531 231 D N 2.854 123.365 120.400 0.185 0.000 2.316 231 D HA 0.314 4.983 4.640 0.049 0.000 0.245 231 D C -1.954 174.163 176.300 -0.306 0.000 1.171 231 D CA -2.398 51.590 54.000 -0.020 0.000 0.856 231 D CB 1.647 42.446 40.800 -0.001 0.000 1.090 231 D HN 0.002 nan 8.370 nan 0.000 0.476 232 P HA -0.119 nan 4.420 nan 0.000 0.223 232 P C 0.951 177.903 177.300 -0.579 0.000 1.144 232 P CA 0.942 63.236 63.100 -1.343 0.000 0.783 232 P CB 0.241 31.397 31.700 -0.907 0.000 0.771 233 K N -0.647 119.575 120.400 -0.297 0.000 2.418 233 K HA 0.147 4.496 4.320 0.049 0.000 0.195 233 K C 0.535 177.084 176.600 -0.084 0.000 1.035 233 K CA -0.060 56.132 56.287 -0.159 0.000 1.003 233 K CB -0.019 32.410 32.500 -0.118 0.000 0.793 233 K HN 0.003 nan 8.250 nan 0.000 0.494 234 A N 0.723 123.522 122.820 -0.034 0.000 2.340 234 A HA 0.198 4.547 4.320 0.049 0.000 0.268 234 A C 1.225 178.892 177.584 0.138 0.000 1.100 234 A CA -0.230 51.842 52.037 0.058 0.000 0.803 234 A CB 0.860 19.926 19.000 0.110 0.000 1.043 234 A HN 0.142 nan 8.150 nan 0.000 0.488 235 V N 0.147 120.148 119.914 0.144 0.000 2.626 235 V HA -0.143 4.006 4.120 0.049 0.000 0.252 235 V C 1.371 177.679 176.094 0.357 0.000 1.067 235 V CA 1.625 64.065 62.300 0.234 0.000 1.081 235 V CB -0.805 31.164 31.823 0.243 0.000 0.686 235 V HN 0.706 nan 8.190 nan 0.000 0.468 236 M N -0.147 119.615 119.600 0.270 0.000 2.628 236 M HA 0.315 4.825 4.480 0.049 0.000 0.232 236 M C 0.602 177.106 176.300 0.341 0.000 1.128 236 M CA -0.798 54.632 55.300 0.218 0.000 1.040 236 M CB -1.345 31.303 32.600 0.080 0.000 1.608 236 M HN 0.486 nan 8.290 nan 0.000 0.507 237 F N 4.066 124.104 119.950 0.147 0.000 2.529 237 F HA 0.158 4.714 4.527 0.047 0.000 0.365 237 F C -1.444 174.329 175.800 -0.044 0.000 1.102 237 F CA -1.820 56.204 58.000 0.039 0.000 1.271 237 F CB 0.663 39.677 39.000 0.023 0.000 1.120 237 F HN 0.001 nan 8.300 nan 0.000 0.579 238 P HA 0.051 nan 4.420 nan 0.000 0.255 238 P C -0.628 176.391 177.300 -0.469 0.000 1.301 238 P CA 0.423 63.099 63.100 -0.706 0.000 0.817 238 P CB -0.034 31.163 31.700 -0.838 0.000 1.259 239 T N 0.296 114.630 114.554 -0.368 0.000 2.807 239 T HA 0.237 4.617 4.350 0.049 0.000 0.279 239 T C -0.907 173.857 174.700 0.108 0.000 0.993 239 T CA -0.396 61.668 62.100 -0.059 0.000 0.970 239 T CB 0.793 69.698 68.868 0.061 0.000 0.950 239 T HN -0.056 nan 8.240 nan 0.000 0.441 240 Y N 3.435 123.726 120.300 -0.016 0.000 2.511 240 Y HA 0.356 4.935 4.550 0.047 0.000 0.332 240 Y C -0.220 175.733 175.900 0.088 0.000 1.177 240 Y CA -0.001 58.115 58.100 0.025 0.000 1.422 240 Y CB 0.330 38.802 38.460 0.020 0.000 1.271 240 Y HN 0.427 nan 8.280 nan 0.000 0.550 241 K N 6.657 126.768 120.400 -0.482 0.000 2.507 241 K HA 0.193 4.542 4.320 0.049 0.000 0.252 241 K C -1.761 174.463 176.600 -0.627 0.000 0.943 241 K CA -0.651 55.404 56.287 -0.386 0.000 0.808 241 K CB 1.262 33.683 32.500 -0.132 0.000 1.142 241 K HN 0.564 nan 8.250 nan 0.000 0.426 242 Y N 3.486 123.467 120.300 -0.531 0.000 2.442 242 Y HA 0.366 4.948 4.550 0.052 0.000 0.330 242 Y C -0.265 175.583 175.900 -0.087 0.000 1.129 242 Y CA -0.328 57.610 58.100 -0.269 0.000 1.365 242 Y CB 0.587 39.043 38.460 -0.007 0.000 1.233 242 Y HN 0.385 nan 8.280 nan 0.000 0.529 243 V N 3.072 122.426 119.914 -0.933 0.000 2.925 243 V HA 0.541 4.690 4.120 0.049 0.000 0.311 243 V C -1.002 174.580 176.094 -0.852 0.000 1.104 243 V CA -1.116 60.803 62.300 -0.635 0.000 0.954 243 V CB 1.738 33.447 31.823 -0.191 0.000 1.022 243 V HN 0.808 nan 8.190 nan 0.000 0.427 244 D N 2.413 122.566 120.400 -0.413 0.000 2.383 244 D HA 0.378 5.048 4.640 0.049 0.000 0.248 244 D C 0.234 176.525 176.300 -0.015 0.000 1.170 244 D CA -0.714 53.198 54.000 -0.147 0.000 0.977 244 D CB 0.745 41.604 40.800 0.099 0.000 1.120 244 D HN 0.477 nan 8.370 nan 0.000 0.481 245 I N 0.424 121.016 120.570 0.036 0.000 3.525 245 I HA 0.186 4.385 4.170 0.049 0.000 0.311 245 I C 0.938 177.086 176.117 0.052 0.000 1.329 245 I CA 0.246 61.572 61.300 0.044 0.000 1.382 245 I CB -1.373 36.589 38.000 -0.064 0.000 1.328 245 I HN 0.428 nan 8.210 nan 0.000 0.493 246 N N -0.472 118.260 118.700 0.054 0.000 2.430 246 N HA -0.054 4.716 4.740 0.049 0.000 0.235 246 N C 1.666 177.193 175.510 0.028 0.000 1.108 246 N CA 0.791 53.863 53.050 0.037 0.000 0.834 246 N CB 0.562 39.070 38.487 0.036 0.000 1.430 246 N HN 0.295 nan 8.380 nan 0.000 0.463 247 T N -2.406 112.166 114.554 0.030 0.000 2.990 247 T HA 0.209 4.588 4.350 0.049 0.000 0.250 247 T C 0.307 175.007 174.700 0.000 0.000 1.041 247 T CA -0.482 61.618 62.100 0.000 0.000 1.010 247 T CB -0.444 68.415 68.868 -0.015 0.000 1.003 247 T HN 0.118 nan 8.240 nan 0.000 0.499 248 F N 3.147 123.065 119.950 -0.054 0.000 2.538 248 F HA 0.572 5.113 4.527 0.023 0.000 0.371 248 F C 0.411 176.192 175.800 -0.032 0.000 1.087 248 F CA -0.506 57.471 58.000 -0.037 0.000 1.250 248 F CB 0.260 39.284 39.000 0.040 0.000 1.110 248 F HN 0.034 nan 8.300 nan 0.000 0.570 249 R N 5.073 124.784 120.500 -1.316 0.000 2.664 249 R HA 0.380 4.750 4.340 0.049 0.000 0.266 249 R C -1.438 174.262 176.300 -1.000 0.000 1.046 249 R CA -1.086 54.365 56.100 -1.081 0.000 0.885 249 R CB 1.448 31.480 30.300 -0.447 0.000 1.254 249 R HN 0.656 nan 8.270 nan 0.000 0.465 250 L N 2.036 122.845 121.223 -0.690 0.000 2.485 250 L HA 0.132 4.502 4.340 0.049 0.000 0.275 250 L C 0.917 177.636 176.870 -0.252 0.000 1.207 250 L CA 0.226 54.823 54.840 -0.404 0.000 0.855 250 L CB 0.739 42.607 42.059 -0.319 0.000 1.114 250 L HN 0.731 nan 8.230 nan 0.000 0.485 251 S N 1.821 117.432 115.700 -0.148 0.000 2.669 251 S HA 0.422 4.921 4.470 0.049 0.000 0.270 251 S C 1.041 175.614 174.600 -0.044 0.000 1.225 251 S CA -0.222 57.923 58.200 -0.092 0.000 0.991 251 S CB 1.617 64.782 63.200 -0.058 0.000 0.987 251 S HN 0.678 nan 8.310 nan 0.000 0.552 252 A N 0.657 123.458 122.820 -0.032 0.000 1.908 252 A HA -0.127 4.223 4.320 0.049 0.000 0.218 252 A C 1.785 179.380 177.584 0.019 0.000 1.181 252 A CA 2.211 54.243 52.037 -0.008 0.000 0.627 252 A CB -1.608 17.386 19.000 -0.010 0.000 0.818 252 A HN 1.012 nan 8.150 nan 0.000 0.445 253 D N -0.189 120.224 120.400 0.023 0.000 2.104 253 D HA -0.171 4.498 4.640 0.049 0.000 0.194 253 D C 1.371 177.717 176.300 0.078 0.000 0.994 253 D CA 1.696 55.724 54.000 0.047 0.000 0.830 253 D CB -0.108 40.722 40.800 0.050 0.000 0.959 253 D HN 0.445 nan 8.370 nan 0.000 0.452 254 D N -0.008 120.445 120.400 0.089 0.000 2.117 254 D HA -0.126 4.544 4.640 0.049 0.000 0.198 254 D C 2.228 178.644 176.300 0.194 0.000 0.982 254 D CA 0.508 54.607 54.000 0.165 0.000 0.828 254 D CB -0.075 40.824 40.800 0.166 0.000 0.967 254 D HN 0.330 nan 8.370 nan 0.000 0.464 255 I N 1.239 121.879 120.570 0.116 0.000 2.179 255 I HA -0.204 3.995 4.170 0.049 0.000 0.242 255 I C 2.458 178.645 176.117 0.117 0.000 1.088 255 I CA 1.016 62.386 61.300 0.117 0.000 1.357 255 I CB -0.641 37.389 38.000 0.051 0.000 1.051 255 I HN -0.001 nan 8.210 nan 0.000 0.409 256 R N 0.525 121.076 120.500 0.085 0.000 2.081 256 R HA -0.118 4.252 4.340 0.049 0.000 0.235 256 R C 2.422 178.771 176.300 0.081 0.000 1.131 256 R CA 1.425 57.567 56.100 0.071 0.000 0.960 256 R CB -0.734 29.596 30.300 0.050 0.000 0.856 256 R HN 0.443 nan 8.270 nan 0.000 0.436 257 G N 1.415 110.273 108.800 0.096 0.000 2.459 257 G HA2 -0.276 3.714 3.960 0.049 0.000 0.217 257 G HA3 -0.276 3.714 3.960 0.049 0.000 0.217 257 G C 1.353 176.316 174.900 0.105 0.000 1.183 257 G CA 0.595 45.747 45.100 0.087 0.000 0.776 257 G HN 0.198 nan 8.290 nan 0.000 0.552 258 I N 0.511 121.188 120.570 0.178 0.000 2.353 258 I HA -0.045 4.154 4.170 0.049 0.000 0.248 258 I C 2.764 179.024 176.117 0.238 0.000 1.119 258 I CA 1.163 62.605 61.300 0.237 0.000 1.417 258 I CB -0.137 38.089 38.000 0.377 0.000 1.078 258 I HN 0.233 nan 8.210 nan 0.000 0.421 259 Q N -0.596 119.312 119.800 0.181 0.000 2.369 259 Q HA -0.095 4.274 4.340 0.049 0.000 0.206 259 Q C 2.155 178.206 176.000 0.086 0.000 0.963 259 Q CA 1.245 57.135 55.803 0.146 0.000 0.894 259 Q CB -0.179 28.630 28.738 0.118 0.000 0.965 259 Q HN 0.646 nan 8.270 nan 0.000 0.475 260 S N -0.219 115.515 115.700 0.058 0.000 2.481 260 S HA -0.001 4.499 4.470 0.049 0.000 0.231 260 S C 1.684 176.254 174.600 -0.049 0.000 0.996 260 S CA 0.474 58.679 58.200 0.009 0.000 0.942 260 S CB -0.004 63.201 63.200 0.007 0.000 0.768 260 S HN 0.300 nan 8.310 nan 0.000 0.520 261 L N -1.474 119.703 121.223 -0.076 0.000 2.425 261 L HA 0.416 4.786 4.340 0.049 0.000 0.215 261 L C -0.100 176.455 176.870 -0.525 0.000 1.065 261 L CA 0.212 54.857 54.840 -0.325 0.000 0.842 261 L CB 0.105 41.924 42.059 -0.399 0.000 1.033 261 L HN 0.279 nan 8.230 nan 0.000 0.474 262 Y N -0.733 119.605 120.300 0.063 0.000 2.553 262 Y HA 0.610 5.196 4.550 0.060 0.000 0.347 262 Y C 0.753 176.700 175.900 0.077 0.000 1.019 262 Y CA -0.617 57.535 58.100 0.086 0.000 1.032 262 Y CB 1.427 39.956 38.460 0.114 0.000 1.284 262 Y HN 0.091 nan 8.280 nan 0.000 0.466 263 G N 0.000 108.944 108.800 0.240 0.000 5.446 263 G HA2 0.000 3.990 3.960 0.049 0.000 0.244 263 G HA3 0.000 3.990 3.960 0.049 0.000 0.244 263 G CA 0.000 45.186 45.100 0.143 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925