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 456c_1_A DATA FIRST_RESID 110 DATA SEQUENCE TLKWSKMNLT YRIVNYTPDM THSEVEKAFK KAFKVWSDVT PLNFTRLHDG DATA SEQUENCE IADIMISFGI KEHGDFYPFD GPSGLLAHAF PPGPNYGGDA HFDDDETWTS DATA SEQUENCE SSKGYNLFLV AAHEFGHSLG LDHSKDPGAL MFPIYTYTGK SHFMLPDDDV DATA SEQUENCE QGIQSLYGPG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T C 0.000 174.641 174.700 -0.099 0.000 1.109 110 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 110 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 111 L N 6.086 127.243 121.223 -0.109 0.000 2.278 111 L HA 0.246 nan 4.340 nan 0.000 0.287 111 L C -0.905 175.867 176.870 -0.165 0.000 1.072 111 L CA -0.236 54.520 54.840 -0.139 0.000 0.819 111 L CB 0.220 42.194 42.059 -0.141 0.000 1.176 111 L HN 0.140 8.310 8.230 -0.099 0.000 0.435 112 K N 1.814 122.110 120.400 -0.173 0.000 2.556 112 K HA 0.203 nan 4.320 nan 0.000 0.289 112 K C -1.595 174.978 176.600 -0.046 0.000 1.040 112 K CA -1.515 54.705 56.287 -0.113 0.000 0.894 112 K CB 2.031 34.413 32.500 -0.196 0.000 1.547 112 K HN -0.282 7.870 8.250 -0.163 0.000 0.417 113 W N -0.221 121.251 121.300 0.287 0.000 2.338 113 W HA 0.116 nan 4.660 nan 0.000 0.307 113 W C 0.860 177.497 176.519 0.198 0.000 1.167 113 W CA -0.631 56.834 57.345 0.199 0.000 1.208 113 W CB 0.754 30.299 29.460 0.142 0.000 1.228 113 W HN 0.492 9.137 8.180 0.775 0.000 0.499 114 S N 8.034 123.936 115.700 0.337 0.000 2.994 114 S HA 0.004 nan 4.470 nan 0.000 0.247 114 S C -1.221 173.483 174.600 0.173 0.000 1.323 114 S CA 0.281 58.603 58.200 0.204 0.000 1.246 114 S CB -1.643 61.630 63.200 0.122 0.000 0.994 114 S HN 0.468 8.980 8.310 0.336 0.000 0.484 115 K N -1.804 118.712 120.400 0.194 0.000 2.636 115 K HA 0.119 nan 4.320 nan 0.000 0.268 115 K C -1.852 174.748 176.600 -0.001 0.000 0.958 115 K CA -0.228 56.101 56.287 0.070 0.000 0.875 115 K CB 1.726 34.239 32.500 0.022 0.000 1.382 115 K HN -0.460 7.866 8.250 0.295 0.101 0.405 116 M N -0.483 119.073 119.600 -0.073 0.000 2.435 116 M HA 0.037 nan 4.480 nan 0.000 0.265 116 M C -0.186 175.913 176.300 -0.335 0.000 1.104 116 M CA 0.395 55.580 55.300 -0.191 0.000 1.140 116 M CB -0.220 32.305 32.600 -0.125 0.000 1.372 116 M HN 0.361 8.623 8.290 -0.048 0.000 0.456 117 N N 0.435 118.976 118.700 -0.264 0.000 2.439 117 N HA 0.202 nan 4.740 nan 0.000 0.243 117 N C -1.858 173.438 175.510 -0.357 0.000 1.088 117 N CA 0.355 53.224 53.050 -0.302 0.000 0.940 117 N CB -0.381 37.989 38.487 -0.195 0.000 1.180 117 N HN -0.270 8.002 8.380 -0.181 0.000 0.505 118 L N 4.569 125.506 121.223 -0.477 0.000 2.329 118 L HA 0.688 nan 4.340 nan 0.000 0.279 118 L C -0.622 176.065 176.870 -0.306 0.000 1.014 118 L CA -1.840 52.702 54.840 -0.496 0.000 0.814 118 L CB 1.165 42.839 42.059 -0.643 0.000 1.257 118 L HN 0.325 8.207 8.230 -0.580 0.000 0.424 119 T N 0.051 114.442 114.554 -0.271 0.000 2.929 119 T HA 0.805 nan 4.350 nan 0.000 0.284 119 T C -1.551 173.067 174.700 -0.136 0.000 1.014 119 T CA -2.435 59.547 62.100 -0.197 0.000 1.051 119 T CB 2.030 70.792 68.868 -0.176 0.000 1.028 119 T HN 0.652 9.054 8.240 -0.315 -0.351 0.485 120 Y N -2.365 117.784 120.300 -0.253 0.000 2.470 120 Y HA 0.666 nan 4.550 nan 0.000 0.341 120 Y C -3.083 172.745 175.900 -0.121 0.000 1.021 120 Y CA -2.134 55.827 58.100 -0.232 0.000 1.025 120 Y CB 3.069 41.266 38.460 -0.438 0.000 1.266 120 Y HN 0.758 8.788 8.280 -0.417 0.000 0.448 121 R N 3.656 124.178 120.500 0.038 0.000 2.534 121 R HA 0.634 nan 4.340 nan 0.000 0.301 121 R C -1.739 174.610 176.300 0.081 0.000 0.961 121 R CA -1.882 54.220 56.100 0.004 0.000 0.871 121 R CB 3.871 34.180 30.300 0.015 0.000 1.170 121 R HN 0.025 8.358 8.270 0.104 0.000 0.446 122 I N 7.257 127.871 120.570 0.073 0.000 2.281 122 I HA -0.005 nan 4.170 nan 0.000 0.293 122 I C 0.023 176.155 176.117 0.024 0.000 1.085 122 I CA 0.510 61.822 61.300 0.021 0.000 1.257 122 I CB -0.949 37.070 38.000 0.030 0.000 1.430 122 I HN 0.404 8.638 8.210 0.040 0.000 0.489 123 V N 7.663 127.605 119.914 0.046 0.000 2.223 123 V HA -0.338 nan 4.120 nan 0.000 0.244 123 V C 0.548 176.728 176.094 0.143 0.000 1.045 123 V CA 3.393 65.753 62.300 0.101 0.000 1.000 123 V CB -0.301 31.588 31.823 0.110 0.000 0.635 123 V HN 0.484 8.696 8.190 0.037 0.000 0.445 124 N N -1.033 117.748 118.700 0.135 0.000 2.989 124 N HA 0.108 nan 4.740 nan 0.000 0.338 124 N C -1.695 173.876 175.510 0.101 0.000 1.369 124 N CA -1.164 52.019 53.050 0.222 0.000 0.794 124 N CB 2.016 40.639 38.487 0.226 0.000 1.359 124 N HN -0.529 7.921 8.380 0.118 0.000 0.609 125 Y N -3.530 116.851 120.300 0.135 0.000 2.504 125 Y HA 0.079 nan 4.550 nan 0.000 0.344 125 Y C -0.569 175.055 175.900 -0.460 0.000 1.023 125 Y CA -0.906 57.104 58.100 -0.150 0.000 1.020 125 Y CB 3.461 41.773 38.460 -0.247 0.000 1.282 125 Y HN -0.208 8.238 8.280 0.277 0.000 0.454 126 T N 3.697 117.686 114.554 -0.941 0.000 2.919 126 T HA 0.307 nan 4.350 nan 0.000 0.302 126 T C -0.413 174.088 174.700 -0.331 0.000 1.031 126 T CA -3.339 58.288 62.100 -0.788 0.000 1.127 126 T CB -0.095 68.124 68.868 -1.081 0.000 0.952 126 T HN 0.277 7.726 8.240 -1.318 0.000 0.540 127 P HA 0.030 nan 4.420 nan 0.000 0.222 127 P C -0.556 176.688 177.300 -0.092 0.000 1.153 127 P CA 1.449 64.488 63.100 -0.102 0.000 0.798 127 P CB 0.365 32.036 31.700 -0.047 0.000 0.796 128 D N -2.915 117.442 120.400 -0.071 0.000 2.178 128 D HA -0.183 nan 4.640 nan 0.000 0.201 128 D C -0.341 175.924 176.300 -0.058 0.000 0.980 128 D CA 1.955 55.932 54.000 -0.039 0.000 0.842 128 D CB 0.288 41.108 40.800 0.033 0.000 0.948 128 D HN -0.253 8.057 8.370 -0.058 0.025 0.472 129 M N -3.511 116.026 119.600 -0.104 0.000 2.644 129 M HA 0.150 nan 4.480 nan 0.000 0.304 129 M C -0.400 175.815 176.300 -0.142 0.000 1.215 129 M CA -0.809 54.429 55.300 -0.103 0.000 0.871 129 M CB 4.772 37.311 32.600 -0.101 0.000 1.740 129 M HN -0.847 7.331 8.290 -0.155 0.019 0.464 130 T N -1.256 113.237 114.554 -0.103 0.000 2.860 130 T HA 0.178 nan 4.350 nan 0.000 0.299 130 T C 1.156 175.780 174.700 -0.127 0.000 1.045 130 T CA -0.794 61.242 62.100 -0.107 0.000 1.071 130 T CB 0.972 69.820 68.868 -0.033 0.000 0.985 130 T HN 0.317 8.796 8.240 -0.072 -0.282 0.537 131 H N 2.729 121.707 119.070 -0.154 0.000 2.357 131 H HA -0.355 nan 4.556 nan 0.000 0.296 131 H C 2.381 177.699 175.328 -0.017 0.000 1.108 131 H CA 4.637 60.532 56.048 -0.256 0.000 1.273 131 H CB -0.458 29.019 29.762 -0.475 0.000 1.367 131 H HN 0.572 8.811 8.280 -0.067 0.000 0.498 132 S N -1.490 114.267 115.700 0.096 0.000 2.402 132 S HA -0.263 nan 4.470 nan 0.000 0.229 132 S C 2.232 176.862 174.600 0.050 0.000 1.021 132 S CA 3.476 61.725 58.200 0.082 0.000 0.974 132 S CB -0.697 62.535 63.200 0.053 0.000 0.800 132 S HN 0.232 8.589 8.310 0.082 0.002 0.484 133 E N 2.441 122.646 120.200 0.008 0.000 2.031 133 E HA -0.319 nan 4.350 nan 0.000 0.193 133 E C 2.168 178.719 176.600 -0.081 0.000 0.994 133 E CA 3.034 59.413 56.400 -0.034 0.000 0.800 133 E CB 0.059 29.728 29.700 -0.051 0.000 0.752 133 E HN -0.656 7.597 8.360 0.000 0.107 0.447 134 V N 0.042 119.908 119.914 -0.080 0.000 2.233 134 V HA -0.494 nan 4.120 nan 0.000 0.247 134 V C 2.099 178.077 176.094 -0.193 0.000 1.050 134 V CA 4.563 66.728 62.300 -0.226 0.000 1.010 134 V CB -0.847 30.994 31.823 0.030 0.000 0.637 134 V HN 0.156 8.328 8.190 -0.030 0.000 0.444 135 E N -1.457 118.858 120.200 0.191 0.000 2.049 135 E HA -0.495 nan 4.350 nan 0.000 0.198 135 E C 2.188 178.927 176.600 0.233 0.000 1.007 135 E CA 3.252 59.851 56.400 0.333 0.000 0.809 135 E CB -0.391 29.499 29.700 0.318 0.000 0.749 135 E HN 0.158 8.689 8.360 0.285 0.000 0.450 136 K N -0.731 119.740 120.400 0.118 0.000 2.044 136 K HA -0.332 nan 4.320 nan 0.000 0.210 136 K C 2.098 178.726 176.600 0.048 0.000 1.049 136 K CA 2.505 58.840 56.287 0.081 0.000 0.927 136 K CB -0.643 31.874 32.500 0.028 0.000 0.713 136 K HN -0.151 8.045 8.250 0.093 0.109 0.443 137 A N -1.996 120.792 122.820 -0.054 0.000 1.972 137 A HA -0.185 nan 4.320 nan 0.000 0.219 137 A C 2.591 180.211 177.584 0.060 0.000 1.169 137 A CA 2.863 54.860 52.037 -0.066 0.000 0.635 137 A CB -0.919 17.948 19.000 -0.222 0.000 0.810 137 A HN 0.066 8.154 8.150 -0.104 0.000 0.446 138 F N -2.347 117.667 119.950 0.107 0.000 2.234 138 F HA -0.225 nan 4.527 nan 0.000 0.296 138 F C 1.968 177.903 175.800 0.225 0.000 1.089 138 F CA 1.310 59.388 58.000 0.130 0.000 1.343 138 F CB -0.588 38.513 39.000 0.168 0.000 1.040 138 F HN -0.264 7.905 8.300 -0.005 0.128 0.498 139 K N -0.092 120.573 120.400 0.442 0.000 1.991 139 K HA -0.476 nan 4.320 nan 0.000 0.212 139 K C 2.003 178.795 176.600 0.320 0.000 1.049 139 K CA 3.897 60.422 56.287 0.398 0.000 0.932 139 K CB -0.392 32.284 32.500 0.293 0.000 0.717 139 K HN 0.293 8.701 8.250 0.395 0.079 0.441 140 K N -1.089 119.434 120.400 0.205 0.000 2.044 140 K HA -0.373 nan 4.320 nan 0.000 0.210 140 K C 2.140 178.947 176.600 0.346 0.000 1.049 140 K CA 3.123 59.477 56.287 0.112 0.000 0.927 140 K CB -0.003 32.319 32.500 -0.296 0.000 0.713 140 K HN -0.254 8.096 8.250 0.167 0.000 0.443 141 A N -2.045 121.050 122.820 0.459 0.000 1.978 141 A HA -0.206 nan 4.320 nan 0.000 0.220 141 A C 2.603 180.355 177.584 0.279 0.000 1.170 141 A CA 2.810 55.007 52.037 0.267 0.000 0.636 141 A CB -0.723 18.247 19.000 -0.049 0.000 0.810 141 A HN -0.567 7.849 8.150 0.444 0.000 0.448 142 F N -2.337 117.790 119.950 0.295 0.000 2.234 142 F HA -0.201 nan 4.527 nan 0.000 0.296 142 F C 1.533 177.450 175.800 0.196 0.000 1.089 142 F CA 2.412 60.389 58.000 -0.039 0.000 1.343 142 F CB -0.031 38.663 39.000 -0.510 0.000 1.040 142 F HN -0.513 7.872 8.300 0.329 0.112 0.498 143 K N 1.238 121.884 120.400 0.410 0.000 2.103 143 K HA -0.363 nan 4.320 nan 0.000 0.207 143 K C 2.248 179.003 176.600 0.257 0.000 1.048 143 K CA 3.690 60.178 56.287 0.335 0.000 0.930 143 K CB -0.232 32.412 32.500 0.240 0.000 0.716 143 K HN -0.070 8.412 8.250 0.386 0.000 0.444 144 V N -2.066 117.946 119.914 0.163 0.000 2.278 144 V HA -0.342 nan 4.120 nan 0.000 0.251 144 V C 1.241 177.251 176.094 -0.140 0.000 1.062 144 V CA 3.848 66.120 62.300 -0.047 0.000 1.038 144 V CB -0.759 30.874 31.823 -0.318 0.000 0.646 144 V HN -0.263 8.035 8.190 0.206 0.015 0.447 145 W N -4.401 117.076 121.300 0.295 0.000 2.481 145 W HA -0.032 nan 4.660 nan 0.000 0.293 145 W C 2.342 179.067 176.519 0.343 0.000 1.201 145 W CA 1.507 59.040 57.345 0.313 0.000 1.328 145 W CB 0.571 30.233 29.460 0.335 0.000 1.112 145 W HN -0.797 7.409 8.180 0.214 0.102 0.546 146 S N -0.088 116.001 115.700 0.648 0.000 2.419 146 S HA -0.315 nan 4.470 nan 0.000 0.233 146 S C 2.556 177.301 174.600 0.242 0.000 1.016 146 S CA 2.963 61.406 58.200 0.404 0.000 0.974 146 S CB -0.545 62.893 63.200 0.397 0.000 0.786 146 S HN 0.007 8.756 8.310 0.732 0.000 0.492 147 D N 1.486 122.025 120.400 0.231 0.000 2.312 147 D HA -0.067 nan 4.640 nan 0.000 0.211 147 D C 0.791 177.172 176.300 0.135 0.000 0.964 147 D CA 2.438 56.530 54.000 0.154 0.000 0.877 147 D CB 0.200 41.078 40.800 0.130 0.000 0.924 147 D HN 0.083 8.591 8.370 0.268 0.023 0.515 148 V N -10.064 109.954 119.914 0.174 0.000 3.253 148 V HA 0.434 nan 4.120 nan 0.000 0.320 148 V C -0.850 175.358 176.094 0.189 0.000 1.442 148 V CA -1.615 60.781 62.300 0.159 0.000 1.097 148 V CB -0.222 31.692 31.823 0.152 0.000 1.008 148 V HN -0.613 7.553 8.190 0.230 0.162 0.463 149 T N -2.725 111.947 114.554 0.195 0.000 2.754 149 T HA 0.571 nan 4.350 nan 0.000 0.296 149 T C -2.183 172.583 174.700 0.111 0.000 1.205 149 T CA -1.540 60.673 62.100 0.188 0.000 1.009 149 T CB 1.229 70.257 68.868 0.267 0.000 1.368 149 T HN -0.714 7.638 8.240 0.187 0.000 0.509 150 P HA 0.260 nan 4.420 nan 0.000 0.261 150 P C -1.383 175.862 177.300 -0.091 0.000 1.352 150 P CA -0.576 62.531 63.100 0.012 0.000 0.891 150 P CB 0.033 31.754 31.700 0.035 0.000 1.383 151 L N 0.851 121.980 121.223 -0.157 0.000 2.455 151 L HA -0.132 nan 4.340 nan 0.000 0.272 151 L C -0.603 175.933 176.870 -0.557 0.000 1.174 151 L CA 0.431 55.007 54.840 -0.441 0.000 0.869 151 L CB 0.193 41.968 42.059 -0.473 0.000 1.130 151 L HN -0.787 7.311 8.230 -0.057 0.097 0.474 152 N N 4.845 123.125 118.700 -0.701 0.000 2.342 152 N HA 0.262 nan 4.740 nan 0.000 0.293 152 N C -1.878 173.134 175.510 -0.830 0.000 1.026 152 N CA -0.518 52.206 53.050 -0.544 0.000 0.857 152 N CB 2.501 40.807 38.487 -0.302 0.000 1.256 152 N HN 0.467 8.325 8.380 -0.687 0.110 0.484 153 F N 1.150 121.027 119.950 -0.123 0.000 2.445 153 F HA 0.398 nan 4.527 nan 0.000 0.348 153 F C -0.347 175.382 175.800 -0.119 0.000 1.125 153 F CA -1.284 56.589 58.000 -0.211 0.000 0.983 153 F CB 1.320 40.100 39.000 -0.367 0.000 1.198 153 F HN 0.188 8.421 8.300 -0.112 0.000 0.436 154 T N 3.456 117.982 114.554 -0.047 0.000 2.797 154 T HA 0.389 nan 4.350 nan 0.000 0.279 154 T C -1.175 173.283 174.700 -0.402 0.000 0.991 154 T CA -1.618 60.398 62.100 -0.140 0.000 0.979 154 T CB 1.621 70.409 68.868 -0.134 0.000 0.943 154 T HN 0.332 8.511 8.240 -0.102 0.000 0.444 155 R N 5.539 125.720 120.500 -0.532 0.000 2.441 155 R HA 0.538 nan 4.340 nan 0.000 0.284 155 R C -0.871 175.221 176.300 -0.348 0.000 1.070 155 R CA 0.453 56.030 56.100 -0.872 0.000 1.047 155 R CB 0.801 30.680 30.300 -0.702 0.000 1.016 155 R HN 0.350 8.450 8.270 -0.284 0.000 0.477 156 L N 5.679 126.714 121.223 -0.314 0.000 2.341 156 L HA 0.391 nan 4.340 nan 0.000 0.278 156 L C -0.961 175.921 176.870 0.021 0.000 1.005 156 L CA -1.001 53.803 54.840 -0.060 0.000 0.818 156 L CB 3.047 45.058 42.059 -0.081 0.000 1.259 156 L HN 0.731 8.565 8.230 -0.491 0.101 0.418 157 H N 1.293 120.337 119.070 -0.043 0.000 2.535 157 H HA -0.019 nan 4.556 nan 0.000 0.273 157 H C -1.588 173.762 175.328 0.036 0.000 0.983 157 H CA 1.006 57.065 56.048 0.018 0.000 1.238 157 H CB 0.650 30.424 29.762 0.020 0.000 1.412 157 H HN 0.394 8.874 8.280 0.333 0.000 0.562 158 D N -6.324 114.151 120.400 0.125 0.000 2.713 158 D HA 0.023 nan 4.640 nan 0.000 0.306 158 D C -1.151 175.180 176.300 0.050 0.000 1.299 158 D CA -1.250 52.800 54.000 0.084 0.000 0.823 158 D CB 2.275 43.124 40.800 0.082 0.000 1.353 158 D HN -0.714 7.692 8.370 0.108 0.029 0.447 159 G N -2.290 106.537 108.800 0.046 0.000 2.760 159 G HA2 -0.276 nan 3.960 nan 0.000 0.246 159 G HA3 -0.276 nan 3.960 nan 0.000 0.246 159 G C -1.313 173.606 174.900 0.032 0.000 1.359 159 G CA -0.684 44.435 45.100 0.032 0.000 0.861 159 G HN 0.093 8.415 8.290 0.053 0.000 0.541 160 I N 1.621 122.206 120.570 0.026 0.000 2.308 160 I HA -0.086 nan 4.170 nan 0.000 0.293 160 I C -0.795 175.328 176.117 0.010 0.000 1.078 160 I CA -0.191 61.127 61.300 0.030 0.000 1.292 160 I CB -0.769 37.252 38.000 0.035 0.000 1.423 160 I HN 0.109 8.332 8.210 0.020 0.000 0.493 161 A N 7.673 130.499 122.820 0.010 0.000 2.248 161 A HA 0.248 nan 4.320 nan 0.000 0.316 161 A C -0.744 176.832 177.584 -0.014 0.000 1.101 161 A CA -1.634 50.386 52.037 -0.027 0.000 0.875 161 A CB 1.751 20.732 19.000 -0.031 0.000 1.207 161 A HN -0.319 7.851 8.150 0.033 0.000 0.504 162 D N -1.683 118.664 120.400 -0.089 0.000 2.194 162 D HA -0.064 nan 4.640 nan 0.000 0.204 162 D C 0.470 176.788 176.300 0.030 0.000 0.964 162 D CA 2.924 56.847 54.000 -0.129 0.000 0.846 162 D CB 1.073 41.545 40.800 -0.548 0.000 0.962 162 D HN -0.089 8.082 8.370 -0.136 0.118 0.490 163 I N 1.131 121.716 120.570 0.025 0.000 2.537 163 I HA 0.066 nan 4.170 nan 0.000 0.276 163 I C -1.663 174.526 176.117 0.121 0.000 1.063 163 I CA -1.209 60.157 61.300 0.109 0.000 1.144 163 I CB 0.663 38.691 38.000 0.047 0.000 1.252 163 I HN -0.118 8.080 8.210 -0.020 0.000 0.480 164 M N 6.142 125.831 119.600 0.147 0.000 2.143 164 M HA 0.250 nan 4.480 nan 0.000 0.348 164 M C -0.825 175.570 176.300 0.158 0.000 1.375 164 M CA -1.410 53.977 55.300 0.146 0.000 1.124 164 M CB -0.834 31.867 32.600 0.169 0.000 1.669 164 M HN -0.021 8.684 8.290 0.174 -0.311 0.469 165 I N 6.661 127.284 120.570 0.087 0.000 2.428 165 I HA 0.384 nan 4.170 nan 0.000 0.296 165 I C -1.590 174.548 176.117 0.036 0.000 0.985 165 I CA -0.645 60.666 61.300 0.019 0.000 1.260 165 I CB 1.207 39.018 38.000 -0.315 0.000 1.389 165 I HN 0.741 8.992 8.210 0.069 0.000 0.484 166 S N 4.141 119.876 115.700 0.058 0.000 2.537 166 S HA 0.412 nan 4.470 nan 0.000 0.270 166 S C -1.909 172.637 174.600 -0.090 0.000 1.142 166 S CA -0.334 57.894 58.200 0.046 0.000 0.870 166 S CB 3.175 66.439 63.200 0.106 0.000 1.112 166 S HN 0.222 8.622 8.310 0.150 0.000 0.466 167 F N 4.271 124.278 119.950 0.094 0.000 2.382 167 F HA 0.563 nan 4.527 nan 0.000 0.361 167 F C -0.500 175.331 175.800 0.053 0.000 1.109 167 F CA -1.002 57.034 58.000 0.061 0.000 1.031 167 F CB 2.026 41.031 39.000 0.008 0.000 1.234 167 F HN 0.317 9.149 8.300 0.324 -0.338 0.445 168 G N 4.099 112.988 108.800 0.147 0.000 2.660 168 G HA2 0.412 nan 3.960 nan 0.000 0.294 168 G HA3 0.412 nan 3.960 nan 0.000 0.294 168 G C -2.374 172.613 174.900 0.144 0.000 1.369 168 G CA -1.702 43.495 45.100 0.161 0.000 0.912 168 G HN 0.079 8.386 8.290 0.029 0.000 0.479 169 I N -4.777 115.915 120.570 0.202 0.000 2.863 169 I HA 0.590 nan 4.170 nan 0.000 0.311 169 I C -0.474 175.832 176.117 0.315 0.000 1.026 169 I CA -1.432 60.000 61.300 0.220 0.000 1.077 169 I CB 2.680 40.765 38.000 0.142 0.000 1.262 169 I HN -0.019 8.310 8.210 0.198 0.000 0.461 170 K N -1.934 118.665 120.400 0.332 0.000 2.102 170 K HA -0.392 nan 4.320 nan 0.000 0.126 170 K C 0.121 176.925 176.600 0.340 0.000 1.412 170 K CA 1.393 57.849 56.287 0.282 0.000 0.569 170 K CB -2.095 30.506 32.500 0.169 0.000 0.531 170 K HN 0.553 9.000 8.250 0.330 0.000 0.961 171 E N 3.042 123.359 120.200 0.194 0.000 2.328 171 E HA -0.147 nan 4.350 nan 0.000 0.265 171 E C -0.154 176.539 176.600 0.155 0.000 1.057 171 E CA 1.194 57.659 56.400 0.108 0.000 0.916 171 E CB -0.873 28.835 29.700 0.014 0.000 0.993 171 E HN 0.271 8.714 8.360 0.139 0.000 0.446 172 H N 1.562 120.651 119.070 0.032 0.000 2.662 172 H HA 0.261 nan 4.556 nan 0.000 0.268 172 H C 0.233 175.532 175.328 -0.049 0.000 1.152 172 H CA -1.120 54.942 56.048 0.023 0.000 1.072 172 H CB 0.118 29.932 29.762 0.088 0.000 1.660 172 H HN 0.216 8.357 8.280 -0.231 0.000 0.584 173 G N 0.749 109.357 108.800 -0.320 0.000 2.181 173 G HA2 -0.339 nan 3.960 nan 0.000 0.152 173 G HA3 -0.339 nan 3.960 nan 0.000 0.152 173 G C -1.484 173.192 174.900 -0.373 0.000 1.026 173 G CA 0.071 45.001 45.100 -0.284 0.000 0.699 173 G HN 0.289 8.393 8.290 -0.309 0.000 0.497 174 D N -2.722 117.386 120.400 -0.487 0.000 2.792 174 D HA 0.079 nan 4.640 nan 0.000 0.335 174 D C -1.107 174.880 176.300 -0.521 0.000 1.353 174 D CA -0.736 52.980 54.000 -0.473 0.000 0.839 174 D CB 0.908 41.649 40.800 -0.098 0.000 1.396 174 D HN -0.663 7.403 8.370 -0.506 0.000 0.479 175 F N -2.151 117.650 119.950 -0.247 0.000 2.676 175 F HA 0.202 nan 4.527 nan 0.000 0.300 175 F C -0.018 175.254 175.800 -0.880 0.000 1.160 175 F CA -0.243 57.458 58.000 -0.498 0.000 1.401 175 F CB -0.293 38.372 39.000 -0.559 0.000 1.037 175 F HN 0.101 8.273 8.300 -0.212 0.000 0.522 176 Y N -1.013 119.205 120.300 -0.137 0.000 2.490 176 Y HA 0.244 nan 4.550 nan 0.000 0.346 176 Y C -2.212 173.508 175.900 -0.299 0.000 1.023 176 Y CA -2.962 54.952 58.100 -0.311 0.000 1.142 176 Y CB 0.107 38.131 38.460 -0.726 0.000 1.126 176 Y HN -0.520 7.826 8.280 -0.151 -0.157 0.647 177 P HA -0.006 nan 4.420 nan 0.000 0.266 177 P C -1.744 175.570 177.300 0.025 0.000 1.195 177 P CA 0.178 63.285 63.100 0.011 0.000 0.768 177 P CB 0.439 32.143 31.700 0.008 0.000 0.838 178 F N 1.855 121.980 119.950 0.291 0.000 2.420 178 F HA -0.101 nan 4.527 nan 0.000 0.352 178 F C 0.318 176.184 175.800 0.110 0.000 1.108 178 F CA -0.218 57.882 58.000 0.166 0.000 1.162 178 F CB 0.696 39.751 39.000 0.090 0.000 1.118 178 F HN 0.161 8.585 8.300 0.395 0.113 0.510 179 D N 0.918 121.502 120.400 0.306 0.000 2.358 179 D HA -0.105 nan 4.640 nan 0.000 0.241 179 D C 0.567 176.946 176.300 0.131 0.000 1.094 179 D CA -0.247 53.857 54.000 0.173 0.000 0.907 179 D CB -0.358 40.521 40.800 0.131 0.000 0.893 179 D HN 0.242 8.830 8.370 0.363 0.000 0.528 180 G N 1.177 110.063 108.800 0.144 0.000 2.593 180 G HA2 -0.284 nan 3.960 nan 0.000 0.237 180 G HA3 -0.284 nan 3.960 nan 0.000 0.237 180 G C -2.525 172.396 174.900 0.034 0.000 1.312 180 G CA -0.789 44.358 45.100 0.078 0.000 0.896 180 G HN -0.847 7.545 8.290 0.212 0.026 0.574 181 P HA -0.195 nan 4.420 nan 0.000 0.265 181 P C -1.309 175.987 177.300 -0.007 0.000 1.187 181 P CA 0.710 63.796 63.100 -0.023 0.000 0.766 181 P CB 0.204 31.889 31.700 -0.024 0.000 0.820 182 S N 6.510 122.201 115.700 -0.016 0.000 3.633 182 S HA -0.349 nan 4.470 nan 0.000 0.637 182 S C -0.272 174.332 174.600 0.007 0.000 2.289 182 S CA 0.780 58.984 58.200 0.008 0.000 2.476 182 S CB 0.074 63.284 63.200 0.016 0.000 0.330 182 S HN 0.517 9.056 8.310 -0.035 -0.250 1.787 183 G N -1.286 107.524 108.800 0.018 0.000 2.566 183 G HA2 -0.316 nan 3.960 nan 0.000 0.280 183 G HA3 -0.316 nan 3.960 nan 0.000 0.280 183 G C -0.612 174.303 174.900 0.025 0.000 1.225 183 G CA -0.060 45.058 45.100 0.031 0.000 0.966 183 G HN 0.021 8.324 8.290 0.023 0.000 0.560 184 L N 2.969 124.245 121.223 0.088 0.000 2.700 184 L HA -0.200 nan 4.340 nan 0.000 0.272 184 L C -0.134 176.817 176.870 0.136 0.000 1.176 184 L CA 1.321 56.251 54.840 0.150 0.000 0.961 184 L CB 0.336 42.550 42.059 0.259 0.000 1.249 184 L HN 0.000 8.584 8.230 0.103 -0.292 0.487 185 L N 4.217 125.440 121.223 -0.001 0.000 2.307 185 L HA 0.047 nan 4.340 nan 0.000 0.211 185 L C -0.625 176.293 176.870 0.080 0.000 1.099 185 L CA 1.199 55.970 54.840 -0.116 0.000 0.816 185 L CB 0.303 42.099 42.059 -0.440 0.000 0.952 185 L HN -0.160 8.050 8.230 -0.033 0.000 0.455 186 A N -5.995 116.906 122.820 0.136 0.000 2.522 186 A HA 0.311 nan 4.320 nan 0.000 0.291 186 A C -2.134 175.498 177.584 0.079 0.000 1.039 186 A CA -0.299 51.755 52.037 0.029 0.000 0.643 186 A CB 1.982 20.744 19.000 -0.396 0.000 1.310 186 A HN -0.943 7.293 8.150 0.143 0.000 0.436 187 H N -4.160 114.818 119.070 -0.153 0.000 3.042 187 H HA 0.356 nan 4.556 nan 0.000 0.346 187 H C -2.861 172.162 175.328 -0.508 0.000 1.294 187 H CA -0.862 54.989 56.048 -0.328 0.000 1.141 187 H CB 2.984 32.495 29.762 -0.419 0.000 1.872 187 H HN 0.967 8.927 8.280 -0.534 0.000 0.541 188 A N -0.633 121.867 122.820 -0.534 0.000 2.556 188 A HA 0.704 nan 4.320 nan 0.000 0.294 188 A C -2.094 175.125 177.584 -0.608 0.000 1.091 188 A CA -1.216 50.522 52.037 -0.498 0.000 0.704 188 A CB 3.648 22.553 19.000 -0.160 0.000 1.300 188 A HN 0.213 8.055 8.150 -0.513 0.000 0.406 189 F N 1.258 121.137 119.950 -0.118 0.000 2.422 189 F HA 0.340 nan 4.527 nan 0.000 0.333 189 F C -1.676 174.071 175.800 -0.088 0.000 1.095 189 F CA -2.239 55.706 58.000 -0.091 0.000 1.038 189 F CB 1.441 40.459 39.000 0.030 0.000 1.156 189 F HN 0.323 8.623 8.300 0.000 0.000 0.483 190 P HA 0.129 nan 4.420 nan 0.000 0.275 190 P C -2.362 174.802 177.300 -0.226 0.000 1.270 190 P CA -1.476 61.576 63.100 -0.079 0.000 0.791 190 P CB -0.493 31.145 31.700 -0.103 0.000 1.089 191 P HA -0.201 nan 4.420 nan 0.000 0.265 191 P C -1.323 175.528 177.300 -0.748 0.000 1.187 191 P CA 0.932 63.366 63.100 -1.110 0.000 0.766 191 P CB 0.101 31.046 31.700 -1.258 0.000 0.820 192 G N 0.268 108.572 108.800 -0.827 0.000 2.339 192 G HA2 -0.083 nan 3.960 nan 0.000 0.302 192 G HA3 -0.083 nan 3.960 nan 0.000 0.302 192 G C -3.210 171.525 174.900 -0.275 0.000 1.425 192 G CA -0.648 44.190 45.100 -0.438 0.000 0.899 192 G HN -0.289 7.231 8.290 -1.282 0.000 0.619 193 P HA 0.055 nan 4.420 nan 0.000 0.275 193 P C -0.164 177.037 177.300 -0.164 0.000 1.266 193 P CA -0.374 62.673 63.100 -0.087 0.000 0.793 193 P CB 1.388 33.046 31.700 -0.069 0.000 1.074 194 N N -2.709 115.964 118.700 -0.045 0.000 2.453 194 N HA -0.465 nan 4.740 nan 0.000 0.177 194 N C 0.149 175.689 175.510 0.049 0.000 0.529 194 N CA 2.745 55.797 53.050 0.003 0.000 1.553 194 N CB -1.417 37.082 38.487 0.021 0.000 1.408 194 N HN 0.551 8.936 8.380 0.009 0.000 0.400 195 Y N -3.023 117.242 120.300 -0.057 0.000 2.462 195 Y HA 0.154 nan 4.550 nan 0.000 0.261 195 Y C 0.036 175.893 175.900 -0.073 0.000 1.146 195 Y CA -2.013 56.033 58.100 -0.091 0.000 1.283 195 Y CB 0.083 38.369 38.460 -0.289 0.000 1.090 195 Y HN -0.497 7.558 8.280 -0.374 0.000 0.526 196 G N 0.949 109.481 108.800 -0.447 0.000 2.305 196 G HA2 -0.369 nan 3.960 nan 0.000 0.243 196 G HA3 -0.369 nan 3.960 nan 0.000 0.243 196 G C 0.048 174.989 174.900 0.067 0.000 1.288 196 G CA 0.994 45.935 45.100 -0.264 0.000 0.901 196 G HN -0.393 7.369 8.290 -0.642 0.142 0.516 197 G N 6.106 115.010 108.800 0.174 0.000 2.225 197 G HA2 -0.429 nan 3.960 nan 0.000 0.254 197 G HA3 -0.429 nan 3.960 nan 0.000 0.254 197 G C -0.464 174.622 174.900 0.309 0.000 0.988 197 G CA 0.187 45.501 45.100 0.358 0.000 0.625 197 G HN -0.065 8.191 8.290 0.168 0.135 0.527 198 D N 3.445 124.021 120.400 0.292 0.000 2.372 198 D HA 0.221 nan 4.640 nan 0.000 0.243 198 D C -1.657 174.671 176.300 0.047 0.000 1.121 198 D CA 0.780 54.911 54.000 0.218 0.000 0.898 198 D CB 0.543 41.507 40.800 0.272 0.000 1.202 198 D HN -0.189 8.173 8.370 0.316 0.198 0.428 199 A N 0.511 123.335 122.820 0.006 0.000 2.355 199 A HA 0.857 nan 4.320 nan 0.000 0.317 199 A C -2.105 175.364 177.584 -0.192 0.000 1.094 199 A CA -1.298 50.620 52.037 -0.199 0.000 0.764 199 A CB 2.758 21.779 19.000 0.035 0.000 1.230 199 A HN 0.357 8.581 8.150 0.122 0.000 0.448 200 H N 1.691 120.386 119.070 -0.625 0.000 2.529 200 H HA 0.720 nan 4.556 nan 0.000 0.348 200 H C -1.414 173.452 175.328 -0.770 0.000 1.079 200 H CA -2.865 52.900 56.048 -0.471 0.000 1.198 200 H CB 3.549 33.136 29.762 -0.291 0.000 1.521 200 H HN 1.033 8.685 8.280 -0.871 0.105 0.514 201 F N 1.910 121.667 119.950 -0.322 0.000 2.482 201 F HA 0.243 nan 4.527 nan 0.000 0.331 201 F C -1.380 174.068 175.800 -0.586 0.000 1.115 201 F CA -1.798 55.909 58.000 -0.489 0.000 0.955 201 F CB 2.377 40.805 39.000 -0.953 0.000 1.136 201 F HN 0.766 9.022 8.300 -0.073 0.000 0.452 202 D N 3.277 123.266 120.400 -0.685 0.000 2.346 202 D HA -0.100 nan 4.640 nan 0.000 0.260 202 D C 0.219 176.594 176.300 0.126 0.000 1.252 202 D CA 0.029 53.552 54.000 -0.796 0.000 0.895 202 D CB 0.648 40.977 40.800 -0.785 0.000 1.097 202 D HN -0.045 8.101 8.370 -0.373 0.000 0.489 203 D N 7.469 127.969 120.400 0.167 0.000 2.332 203 D HA -0.055 nan 4.640 nan 0.000 0.244 203 D C -0.280 176.091 176.300 0.119 0.000 1.136 203 D CA 1.037 55.224 54.000 0.312 0.000 0.884 203 D CB 0.040 40.995 40.800 0.257 0.000 0.906 203 D HN -0.255 8.124 8.370 0.015 0.000 0.520 204 D N -2.105 118.308 120.400 0.022 0.000 2.395 204 D HA 0.152 nan 4.640 nan 0.000 0.213 204 D C -0.974 175.252 176.300 -0.123 0.000 1.110 204 D CA 0.269 54.251 54.000 -0.030 0.000 0.835 204 D CB 1.186 41.982 40.800 -0.006 0.000 0.965 204 D HN -0.646 7.789 8.370 -0.007 -0.070 0.505 205 E N -1.100 118.950 120.200 -0.250 0.000 2.191 205 E HA 0.242 nan 4.350 nan 0.000 0.274 205 E C -0.930 175.248 176.600 -0.703 0.000 0.948 205 E CA -1.448 54.649 56.400 -0.506 0.000 0.802 205 E CB 1.665 30.865 29.700 -0.834 0.000 1.137 205 E HN -0.669 7.516 8.360 -0.172 0.072 0.397 206 T N 4.597 118.847 114.554 -0.507 0.000 2.738 206 T HA 0.156 nan 4.350 nan 0.000 0.294 206 T C -0.789 173.652 174.700 -0.431 0.000 0.914 206 T CA -1.067 60.803 62.100 -0.384 0.000 1.052 206 T CB -0.439 68.280 68.868 -0.248 0.000 0.897 206 T HN 0.404 8.411 8.240 -0.389 0.000 0.522 207 W N 9.791 131.087 121.300 -0.006 0.000 2.316 207 W HA 0.243 nan 4.660 nan 0.000 0.321 207 W C -0.438 176.048 176.519 -0.054 0.000 1.203 207 W CA -0.938 56.405 57.345 -0.002 0.000 1.214 207 W CB 1.050 30.501 29.460 -0.014 0.000 1.169 207 W HN 0.140 8.593 8.180 -0.132 -0.352 0.561 208 T N -3.153 111.522 114.554 0.201 0.000 2.731 208 T HA 0.604 nan 4.350 nan 0.000 0.300 208 T C -1.057 173.694 174.700 0.084 0.000 1.283 208 T CA -1.223 60.920 62.100 0.072 0.000 1.005 208 T CB 3.164 72.025 68.868 -0.012 0.000 1.420 208 T HN 0.681 9.012 8.240 0.298 0.088 0.503 209 S N -0.804 114.920 115.700 0.039 0.000 2.603 209 S HA 0.287 nan 4.470 nan 0.000 0.232 209 S C 0.324 174.961 174.600 0.062 0.000 1.016 209 S CA 0.417 58.650 58.200 0.055 0.000 0.976 209 S CB 0.651 63.859 63.200 0.012 0.000 0.921 209 S HN 0.482 8.798 8.310 0.011 0.000 0.516 210 S N 1.459 117.161 115.700 0.003 0.000 2.626 210 S HA 0.204 nan 4.470 nan 0.000 0.243 210 S C -0.265 174.191 174.600 -0.240 0.000 1.116 210 S CA -0.832 57.337 58.200 -0.053 0.000 1.089 210 S CB 1.804 64.958 63.200 -0.076 0.000 1.180 210 S HN -0.340 7.903 8.310 -0.015 0.057 0.523 211 S N -3.470 111.988 115.700 -0.403 0.000 2.520 211 S HA 0.045 nan 4.470 nan 0.000 0.219 211 S C 0.119 174.457 174.600 -0.437 0.000 1.028 211 S CA 0.144 57.874 58.200 -0.784 0.000 0.921 211 S CB 0.862 63.608 63.200 -0.757 0.000 0.844 211 S HN -0.070 8.085 8.310 -0.259 0.000 0.495 212 K N 3.795 124.030 120.400 -0.275 0.000 2.338 212 K HA -0.040 nan 4.320 nan 0.000 0.290 212 K C 0.268 176.718 176.600 -0.249 0.000 1.069 212 K CA -0.821 55.332 56.287 -0.223 0.000 0.941 212 K CB -0.872 31.534 32.500 -0.156 0.000 1.023 212 K HN -0.574 7.538 8.250 -0.231 0.000 0.477 213 G N 2.362 110.959 108.800 -0.338 0.000 2.728 213 G HA2 -0.359 nan 3.960 nan 0.000 0.294 213 G HA3 -0.359 nan 3.960 nan 0.000 0.294 213 G C -1.387 173.218 174.900 -0.492 0.000 1.342 213 G CA -0.531 44.303 45.100 -0.444 0.000 0.866 213 G HN -0.281 7.800 8.290 -0.349 0.000 0.534 214 Y N -0.420 119.688 120.300 -0.320 0.000 2.393 214 Y HA -0.177 nan 4.550 nan 0.000 0.338 214 Y C -0.476 175.477 175.900 0.088 0.000 1.029 214 Y CA -0.116 57.827 58.100 -0.262 0.000 1.239 214 Y CB -0.024 38.127 38.460 -0.516 0.000 1.170 214 Y HN 0.174 8.195 8.280 -0.432 0.000 0.515 215 N N 5.206 124.125 118.700 0.365 0.000 2.427 215 N HA -0.167 nan 4.740 nan 0.000 0.269 215 N C 0.873 176.616 175.510 0.388 0.000 1.235 215 N CA 0.904 54.181 53.050 0.378 0.000 0.934 215 N CB 0.638 39.443 38.487 0.529 0.000 1.121 215 N HN -0.222 8.406 8.380 0.414 0.000 0.480 216 L N 7.878 129.275 121.223 0.291 0.000 2.081 216 L HA -0.348 nan 4.340 nan 0.000 0.212 216 L C 0.576 177.414 176.870 -0.053 0.000 1.080 216 L CA 3.227 58.099 54.840 0.053 0.000 0.754 216 L CB -0.217 41.715 42.059 -0.212 0.000 0.893 216 L HN 0.556 8.944 8.230 0.263 0.000 0.433 217 F N -0.743 119.146 119.950 -0.101 0.000 2.075 217 F HA -0.376 nan 4.527 nan 0.000 0.297 217 F C 1.168 176.881 175.800 -0.146 0.000 1.113 217 F CA 3.260 61.164 58.000 -0.160 0.000 1.218 217 F CB -0.307 38.596 39.000 -0.162 0.000 0.984 217 F HN -0.354 8.105 8.300 0.201 -0.038 0.472 218 L N -1.988 118.957 121.223 -0.463 0.000 2.046 218 L HA -0.472 nan 4.340 nan 0.000 0.208 218 L C 2.220 178.977 176.870 -0.189 0.000 1.077 218 L CA 3.357 57.914 54.840 -0.470 0.000 0.747 218 L CB -0.475 41.562 42.059 -0.036 0.000 0.896 218 L HN -0.086 8.478 8.230 0.002 -0.333 0.432 219 V N -1.627 118.319 119.914 0.054 0.000 2.427 219 V HA -0.432 nan 4.120 nan 0.000 0.248 219 V C 1.827 177.918 176.094 -0.004 0.000 1.051 219 V CA 4.165 66.540 62.300 0.124 0.000 1.048 219 V CB -1.310 30.698 31.823 0.308 0.000 0.666 219 V HN -0.327 7.953 8.190 0.149 0.000 0.456 220 A N -0.832 121.885 122.820 -0.172 0.000 1.877 220 A HA -0.369 nan 4.320 nan 0.000 0.216 220 A C 1.694 178.751 177.584 -0.878 0.000 1.186 220 A CA 3.430 55.128 52.037 -0.565 0.000 0.620 220 A CB -0.908 17.735 19.000 -0.594 0.000 0.822 220 A HN 0.293 8.234 8.150 -0.172 0.105 0.443 221 A N -1.645 120.836 122.820 -0.565 0.000 1.865 221 A HA -0.402 nan 4.320 nan 0.000 0.217 221 A C 1.683 179.371 177.584 0.173 0.000 1.191 221 A CA 3.198 55.111 52.037 -0.205 0.000 0.623 221 A CB -1.013 17.672 19.000 -0.525 0.000 0.826 221 A HN 0.224 8.001 8.150 -0.621 0.000 0.444 222 H N -0.627 118.422 119.070 -0.035 0.000 2.319 222 H HA -0.381 nan 4.556 nan 0.000 0.299 222 H C 2.420 177.681 175.328 -0.112 0.000 1.092 222 H CA 3.856 59.919 56.048 0.025 0.000 1.302 222 H CB 0.274 30.045 29.762 0.015 0.000 1.373 222 H HN -0.528 7.769 8.280 0.028 0.000 0.497 223 E N -1.622 118.612 120.200 0.056 0.000 2.077 223 E HA -0.367 nan 4.350 nan 0.000 0.193 223 E C 2.610 179.218 176.600 0.014 0.000 0.989 223 E CA 2.469 58.882 56.400 0.021 0.000 0.800 223 E CB -0.688 28.926 29.700 -0.143 0.000 0.746 223 E HN 0.041 8.364 8.360 0.045 0.064 0.452 224 F N -1.340 118.522 119.950 -0.146 0.000 2.269 224 F HA -0.268 nan 4.527 nan 0.000 0.301 224 F C 2.220 177.724 175.800 -0.494 0.000 1.082 224 F CA 1.481 59.306 58.000 -0.293 0.000 1.360 224 F CB -0.209 38.528 39.000 -0.438 0.000 1.041 224 F HN 0.592 8.547 8.300 -0.253 0.194 0.512 225 G N -1.778 106.725 108.800 -0.494 0.000 2.422 225 G HA2 -0.363 nan 3.960 nan 0.000 0.218 225 G HA3 -0.363 nan 3.960 nan 0.000 0.218 225 G C 1.042 175.663 174.900 -0.465 0.000 1.146 225 G CA 2.320 46.856 45.100 -0.939 0.000 0.769 225 G HN 0.034 8.069 8.290 -0.228 0.118 0.547 226 H N 2.384 121.293 119.070 -0.269 0.000 2.293 226 H HA -0.170 nan 4.556 nan 0.000 0.300 226 H C 3.355 178.612 175.328 -0.119 0.000 1.082 226 H CA 2.775 58.696 56.048 -0.212 0.000 1.308 226 H CB -0.367 29.263 29.762 -0.220 0.000 1.375 226 H HN -0.682 7.255 8.280 -0.396 0.105 0.495 227 S N 0.469 116.232 115.700 0.105 0.000 2.387 227 S HA -0.357 nan 4.470 nan 0.000 0.230 227 S C 2.185 176.939 174.600 0.257 0.000 1.035 227 S CA 3.515 61.829 58.200 0.189 0.000 1.014 227 S CB -0.051 63.305 63.200 0.261 0.000 0.836 227 S HN -0.397 7.984 8.310 0.118 0.000 0.466 228 L N -2.633 118.684 121.223 0.156 0.000 2.240 228 L HA -0.143 nan 4.340 nan 0.000 0.211 228 L C 0.312 177.293 176.870 0.185 0.000 1.106 228 L CA 0.251 55.251 54.840 0.266 0.000 0.793 228 L CB -0.187 41.906 42.059 0.056 0.000 0.927 228 L HN -0.112 7.999 8.230 -0.004 0.116 0.446 229 G N -4.488 104.318 108.800 0.010 0.000 2.155 229 G HA2 -0.285 nan 3.960 nan 0.000 0.130 229 G HA3 -0.285 nan 3.960 nan 0.000 0.130 229 G C -0.990 173.875 174.900 -0.058 0.000 1.027 229 G CA -0.739 44.337 45.100 -0.041 0.000 0.705 229 G HN -0.385 7.726 8.290 -0.024 0.165 0.496 230 L N 2.043 123.207 121.223 -0.099 0.000 2.289 230 L HA 0.258 nan 4.340 nan 0.000 0.285 230 L C -0.932 175.900 176.870 -0.064 0.000 1.049 230 L CA -0.703 54.069 54.840 -0.113 0.000 0.804 230 L CB 1.122 43.051 42.059 -0.217 0.000 1.195 230 L HN 0.162 8.218 8.230 -0.126 0.098 0.428 231 D N 3.503 123.887 120.400 -0.027 0.000 2.478 231 D HA -0.084 nan 4.640 nan 0.000 0.274 231 D C -0.967 175.363 176.300 0.050 0.000 1.234 231 D CA -1.358 52.636 54.000 -0.009 0.000 1.069 231 D CB 0.842 41.643 40.800 0.002 0.000 1.113 231 D HN 0.094 8.452 8.370 -0.020 0.000 0.571 232 H N -2.585 116.543 119.070 0.097 0.000 2.482 232 H HA 0.087 nan 4.556 nan 0.000 0.344 232 H C -0.881 174.515 175.328 0.114 0.000 1.151 232 H CA -0.428 55.686 56.048 0.110 0.000 1.300 232 H CB 1.857 31.693 29.762 0.122 0.000 1.494 232 H HN -0.028 8.295 8.280 0.072 0.000 0.542 233 S N 1.523 117.412 115.700 0.314 0.000 2.608 233 S HA 0.218 nan 4.470 nan 0.000 0.291 233 S C 0.105 174.939 174.600 0.390 0.000 1.146 233 S CA -2.148 56.225 58.200 0.288 0.000 1.043 233 S CB 1.210 64.570 63.200 0.266 0.000 1.037 233 S HN 0.079 8.477 8.310 0.343 0.118 0.520 234 K N 1.030 121.611 120.400 0.303 0.000 2.379 234 K HA 0.164 nan 4.320 nan 0.000 0.194 234 K C -0.330 176.445 176.600 0.291 0.000 1.031 234 K CA 0.064 56.558 56.287 0.344 0.000 1.037 234 K CB -0.129 32.483 32.500 0.186 0.000 0.824 234 K HN 0.098 8.477 8.250 0.215 0.000 0.516 235 D N 3.959 124.440 120.400 0.136 0.000 2.338 235 D HA 0.172 nan 4.640 nan 0.000 0.255 235 D C -0.269 175.704 176.300 -0.545 0.000 1.237 235 D CA -2.816 51.125 54.000 -0.098 0.000 0.883 235 D CB 0.723 41.505 40.800 -0.031 0.000 1.087 235 D HN -0.223 8.202 8.370 0.191 0.059 0.485 236 P HA -0.099 nan 4.420 nan 0.000 0.234 236 P C -0.388 176.388 177.300 -0.872 0.000 1.162 236 P CA 0.964 63.085 63.100 -1.633 0.000 0.759 236 P CB -0.333 30.913 31.700 -0.757 0.000 0.813 237 G N -2.579 105.939 108.800 -0.469 0.000 2.939 237 G HA2 -0.042 nan 3.960 nan 0.000 0.216 237 G HA3 -0.042 nan 3.960 nan 0.000 0.216 237 G C -0.908 173.920 174.900 -0.120 0.000 1.125 237 G CA -0.926 44.033 45.100 -0.234 0.000 0.766 237 G HN -0.651 7.500 8.290 -0.402 -0.102 0.541 238 A N 1.560 124.335 122.820 -0.076 0.000 2.425 238 A HA 0.099 nan 4.320 nan 0.000 0.249 238 A C 0.169 177.853 177.584 0.166 0.000 1.084 238 A CA -0.628 51.450 52.037 0.069 0.000 0.781 238 A CB 0.654 19.734 19.000 0.134 0.000 1.019 238 A HN -0.403 7.587 8.150 -0.158 0.066 0.490 239 L N 4.024 125.353 121.223 0.177 0.000 2.191 239 L HA -0.140 nan 4.340 nan 0.000 0.212 239 L C 1.179 178.278 176.870 0.382 0.000 1.103 239 L CA 2.767 57.753 54.840 0.244 0.000 0.769 239 L CB 0.372 42.569 42.059 0.230 0.000 0.908 239 L HN 0.617 9.400 8.230 0.140 -0.469 0.438 240 M N -3.250 116.537 119.600 0.311 0.000 2.618 240 M HA -0.028 nan 4.480 nan 0.000 0.240 240 M C 0.076 176.611 176.300 0.391 0.000 1.123 240 M CA -1.573 53.869 55.300 0.236 0.000 1.060 240 M CB -1.977 30.693 32.600 0.117 0.000 1.535 240 M HN -0.294 8.415 8.290 0.265 -0.260 0.507 241 F N 4.414 124.469 119.950 0.175 0.000 2.578 241 F HA -0.058 nan 4.527 nan 0.000 0.381 241 F C -1.702 174.083 175.800 -0.025 0.000 1.069 241 F CA -1.230 56.808 58.000 0.063 0.000 1.231 241 F CB -0.042 38.976 39.000 0.030 0.000 1.086 241 F HN -0.361 7.998 8.300 0.453 0.213 0.564 242 P HA -0.220 nan 4.420 nan 0.000 0.218 242 P C -1.358 175.658 177.300 -0.472 0.000 1.146 242 P CA 1.181 63.825 63.100 -0.760 0.000 0.820 242 P CB -0.121 31.162 31.700 -0.695 0.000 0.778 243 I N -5.645 114.664 120.570 -0.434 0.000 2.677 243 I HA 0.154 nan 4.170 nan 0.000 0.305 243 I C -1.518 174.597 176.117 -0.004 0.000 0.988 243 I CA -2.328 58.881 61.300 -0.151 0.000 1.260 243 I CB 2.226 40.184 38.000 -0.069 0.000 1.410 243 I HN -0.801 6.938 8.210 -0.717 0.042 0.523 244 Y N 5.009 125.299 120.300 -0.016 0.000 2.313 244 Y HA 0.162 nan 4.550 nan 0.000 0.332 244 Y C -1.011 174.964 175.900 0.125 0.000 1.071 244 Y CA 0.083 58.211 58.100 0.047 0.000 1.169 244 Y CB 0.878 39.400 38.460 0.102 0.000 1.192 244 Y HN -0.028 8.369 8.280 0.196 0.000 0.487 245 T N 9.263 123.347 114.554 -0.783 0.000 2.916 245 T HA 0.132 nan 4.350 nan 0.000 0.298 245 T C -2.298 171.995 174.700 -0.679 0.000 1.031 245 T CA -0.623 61.161 62.100 -0.526 0.000 0.993 245 T CB 1.681 70.445 68.868 -0.173 0.000 1.045 245 T HN 0.114 7.882 8.240 -0.786 0.000 0.454 246 Y N 2.337 122.387 120.300 -0.417 0.000 2.387 246 Y HA 0.206 nan 4.550 nan 0.000 0.330 246 Y C -0.538 175.341 175.900 -0.035 0.000 1.133 246 Y CA -0.008 58.000 58.100 -0.154 0.000 1.152 246 Y CB 1.783 40.280 38.460 0.063 0.000 1.215 246 Y HN 0.090 8.324 8.280 -0.077 0.000 0.466 247 T N -0.596 113.304 114.554 -1.091 0.000 3.550 247 T HA 0.089 nan 4.350 nan 0.000 0.261 247 T C -0.512 173.710 174.700 -0.797 0.000 0.990 247 T CA -0.217 61.504 62.100 -0.632 0.000 1.142 247 T CB 0.297 69.029 68.868 -0.226 0.000 1.173 247 T HN 0.384 7.685 8.240 -1.565 0.000 0.405 248 G N 4.134 112.513 108.800 -0.701 0.000 3.265 248 G HA2 -0.421 nan 3.960 nan 0.000 0.488 248 G HA3 -0.421 nan 3.960 nan 0.000 0.488 248 G C -1.516 173.325 174.900 -0.097 0.000 0.742 248 G CA 0.381 45.316 45.100 -0.275 0.000 0.841 248 G HN -0.137 7.827 8.290 -0.545 0.000 0.457 249 K N 1.395 121.731 120.400 -0.106 0.000 2.474 249 K HA -0.041 nan 4.320 nan 0.000 0.313 249 K C -0.751 175.583 176.600 -0.443 0.000 1.204 249 K CA -1.225 54.875 56.287 -0.313 0.000 1.122 249 K CB 1.084 33.414 32.500 -0.283 0.000 1.407 249 K HN -0.455 7.756 8.250 -0.065 0.000 0.450 250 S N 2.425 117.809 115.700 -0.525 0.000 2.444 250 S HA -0.367 nan 4.470 nan 0.000 0.244 250 S C 0.034 174.512 174.600 -0.204 0.000 1.025 250 S CA 2.000 60.000 58.200 -0.333 0.000 0.995 250 S CB -0.187 62.914 63.200 -0.164 0.000 0.781 250 S HN 0.680 8.703 8.310 -0.478 0.000 0.496 251 H N -1.297 117.796 119.070 0.037 0.000 2.557 251 H HA 0.227 nan 4.556 nan 0.000 0.236 251 H C -1.974 173.399 175.328 0.075 0.000 1.676 251 H CA -3.011 53.062 56.048 0.041 0.000 1.197 251 H CB -2.666 27.104 29.762 0.014 0.000 1.604 251 H HN 0.002 7.305 8.280 -1.515 0.068 0.509 252 F N 2.496 122.401 119.950 -0.075 0.000 2.495 252 F HA -0.081 nan 4.527 nan 0.000 0.365 252 F C -0.997 174.800 175.800 -0.005 0.000 1.090 252 F CA -0.025 57.957 58.000 -0.031 0.000 1.235 252 F CB 1.081 40.103 39.000 0.037 0.000 1.119 252 F HN -0.649 7.676 8.300 0.170 0.077 0.562 253 M N 8.377 127.483 119.600 -0.823 0.000 2.061 253 M HA 0.113 nan 4.480 nan 0.000 0.346 253 M C -1.718 173.956 176.300 -1.042 0.000 1.112 253 M CA -0.894 53.999 55.300 -0.677 0.000 1.021 253 M CB 0.611 32.989 32.600 -0.369 0.000 1.530 253 M HN -0.030 7.766 8.290 -0.823 0.000 0.437 254 L N 8.511 129.304 121.223 -0.716 0.000 2.369 254 L HA 0.277 nan 4.340 nan 0.000 0.279 254 L C -1.619 175.079 176.870 -0.287 0.000 1.108 254 L CA -1.543 53.007 54.840 -0.484 0.000 0.852 254 L CB -0.213 41.681 42.059 -0.275 0.000 1.169 254 L HN 0.353 8.303 8.230 -0.466 0.000 0.452 255 P HA -0.007 nan 4.420 nan 0.000 0.264 255 P C -0.094 177.172 177.300 -0.057 0.000 1.179 255 P CA -0.120 62.907 63.100 -0.122 0.000 0.763 255 P CB 0.666 32.321 31.700 -0.075 0.000 0.806 256 D N 3.492 123.864 120.400 -0.047 0.000 2.149 256 D HA -0.499 nan 4.640 nan 0.000 0.194 256 D C 1.432 177.745 176.300 0.022 0.000 1.001 256 D CA 3.759 57.751 54.000 -0.013 0.000 0.849 256 D CB 0.037 40.826 40.800 -0.018 0.000 0.939 256 D HN 0.560 8.891 8.370 -0.065 0.000 0.449 257 D N -1.624 118.791 120.400 0.025 0.000 2.092 257 D HA -0.288 nan 4.640 nan 0.000 0.193 257 D C 1.831 178.193 176.300 0.102 0.000 0.994 257 D CA 3.669 57.703 54.000 0.055 0.000 0.828 257 D CB -0.011 40.820 40.800 0.051 0.000 0.963 257 D HN 0.365 8.721 8.370 0.004 0.016 0.450 258 D N -0.785 119.692 120.400 0.128 0.000 2.178 258 D HA -0.241 nan 4.640 nan 0.000 0.201 258 D C 2.505 178.965 176.300 0.268 0.000 0.980 258 D CA 3.110 57.256 54.000 0.243 0.000 0.842 258 D CB 0.027 40.983 40.800 0.260 0.000 0.948 258 D HN -0.502 7.921 8.370 0.089 0.000 0.472 259 V N 1.817 121.822 119.914 0.151 0.000 2.244 259 V HA -0.428 nan 4.120 nan 0.000 0.244 259 V C 2.096 178.279 176.094 0.148 0.000 1.042 259 V CA 4.642 67.029 62.300 0.146 0.000 1.006 259 V CB -0.632 31.235 31.823 0.073 0.000 0.641 259 V HN -0.118 8.016 8.190 0.092 0.111 0.446 260 Q N -1.894 117.969 119.800 0.105 0.000 2.112 260 Q HA -0.361 nan 4.340 nan 0.000 0.206 260 Q C 3.068 179.125 176.000 0.096 0.000 0.987 260 Q CA 2.880 58.734 55.803 0.085 0.000 0.858 260 Q CB -1.007 27.768 28.738 0.061 0.000 0.905 260 Q HN 0.400 8.722 8.270 0.086 0.000 0.420 261 G N -1.212 107.659 108.800 0.120 0.000 2.394 261 G HA2 -0.236 nan 3.960 nan 0.000 0.214 261 G HA3 -0.236 nan 3.960 nan 0.000 0.214 261 G C 1.207 176.181 174.900 0.124 0.000 1.176 261 G CA 1.283 46.448 45.100 0.108 0.000 0.786 261 G HN 0.198 8.559 8.290 0.134 0.010 0.533 262 I N 1.858 122.562 120.570 0.223 0.000 2.315 262 I HA -0.302 nan 4.170 nan 0.000 0.248 262 I C 1.148 177.415 176.117 0.250 0.000 1.117 262 I CA 1.241 62.713 61.300 0.286 0.000 1.404 262 I CB 0.207 38.511 38.000 0.507 0.000 1.071 262 I HN -0.065 8.311 8.210 0.277 0.000 0.419 263 Q N -1.668 118.252 119.800 0.199 0.000 2.297 263 Q HA -0.271 nan 4.340 nan 0.000 0.204 263 Q C 2.927 178.972 176.000 0.074 0.000 0.962 263 Q CA 3.112 59.006 55.803 0.152 0.000 0.879 263 Q CB -0.340 28.476 28.738 0.130 0.000 0.947 263 Q HN 0.456 8.845 8.270 0.198 0.000 0.462 264 S N -0.258 115.468 115.700 0.044 0.000 2.453 264 S HA -0.217 nan 4.470 nan 0.000 0.231 264 S C 0.884 175.435 174.600 -0.082 0.000 1.005 264 S CA 2.834 61.031 58.200 -0.006 0.000 0.949 264 S CB -0.004 63.195 63.200 -0.002 0.000 0.774 264 S HN -0.400 7.811 8.310 0.067 0.139 0.510 265 L N -0.387 120.753 121.223 -0.139 0.000 2.121 265 L HA -0.042 nan 4.340 nan 0.000 0.200 265 L C 0.656 177.137 176.870 -0.647 0.000 1.077 265 L CA 2.365 56.930 54.840 -0.459 0.000 0.766 265 L CB 1.185 42.909 42.059 -0.557 0.000 0.931 265 L HN -0.559 7.471 8.230 -0.043 0.173 0.452 266 Y N -6.507 113.844 120.300 0.085 0.000 2.557 266 Y HA 0.035 nan 4.550 nan 0.000 0.247 266 Y C 0.019 175.963 175.900 0.073 0.000 1.164 266 Y CA -0.610 57.539 58.100 0.083 0.000 1.218 266 Y CB 0.869 39.391 38.460 0.104 0.000 1.210 266 Y HN 0.042 8.253 8.280 0.068 0.110 0.529 267 G N 0.311 109.201 108.800 0.150 0.000 2.828 267 G HA2 -0.300 nan 3.960 nan 0.000 0.463 267 G HA3 -0.300 nan 3.960 nan 0.000 0.463 267 G C -2.714 172.271 174.900 0.141 0.000 1.394 267 G CA -0.991 44.180 45.100 0.119 0.000 0.862 267 G HN -0.326 7.907 8.290 0.100 0.117 0.540 268 P HA 0.044 nan 4.420 nan 0.000 0.279 268 P C -1.229 176.129 177.300 0.097 0.000 1.276 268 P CA -0.688 62.473 63.100 0.102 0.000 0.801 268 P CB 0.941 32.686 31.700 0.075 0.000 1.127 269 G N 0.000 108.854 108.800 0.090 0.000 5.446 269 G HA2 0.000 nan 3.960 nan 0.000 0.244 269 G HA3 0.000 nan 3.960 nan 0.000 0.244 269 G CA 0.000 45.146 45.100 0.077 0.000 0.502 269 G HN 0.000 8.344 8.290 0.089 0.000 0.925