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 1mq8_1_B DATA FIRST_RESID 130 DATA SEQUENCE VDLVFLFDGS MSLQPDEFQK ILDFMKDVMK KcSNTSYQFA AVQFSTSYKT DATA SEQUENCE EFDFSDYVKR KDPDALLKHV KHMLLLTNTF GAINYVATEV FREELGARPD DATA SEQUENCE ATKVLIIITD GEATDSGNID AAKDIIRYII GIGKHFQTKE SQETLHKFAS DATA SEQUENCE KPASEFVKIL DTFEKLKDLc TELQKKI 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 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V C 0.000 176.121 176.094 0.045 0.000 1.182 130 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 130 V CB 0.000 31.867 31.823 0.073 0.000 1.184 131 D N 4.975 125.372 120.400 -0.005 0.000 2.468 131 D HA 0.333 4.972 4.640 -0.001 0.000 0.218 131 D C 0.034 176.496 176.300 0.269 0.000 1.155 131 D CA 0.038 54.078 54.000 0.066 0.000 0.924 131 D CB 1.935 42.692 40.800 -0.072 0.000 1.029 131 D HN 0.435 nan 8.370 nan 0.000 0.515 132 L N 1.753 123.169 121.223 0.322 0.000 2.418 132 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 132 L C -0.740 176.287 176.870 0.262 0.000 1.143 132 L CA -0.368 54.679 54.840 0.346 0.000 0.809 132 L CB 1.158 43.456 42.059 0.399 0.000 1.124 132 L HN -0.038 nan 8.230 nan 0.000 0.456 133 V N 3.440 123.427 119.914 0.122 0.000 2.760 133 V HA 0.405 4.524 4.120 -0.001 0.000 0.309 133 V C -0.959 175.097 176.094 -0.063 0.000 1.077 133 V CA -0.513 61.738 62.300 -0.081 0.000 0.910 133 V CB 1.850 33.626 31.823 -0.078 0.000 1.008 133 V HN 0.428 nan 8.190 nan 0.000 0.424 134 F N 4.969 124.891 119.950 -0.047 0.000 2.415 134 F HA 0.628 5.155 4.527 -0.000 0.000 0.348 134 F C -0.065 175.796 175.800 0.101 0.000 1.119 134 F CA -1.248 56.748 58.000 -0.005 0.000 1.069 134 F CB 1.538 40.465 39.000 -0.121 0.000 1.124 134 F HN 0.256 nan 8.300 nan 0.000 0.472 135 L N 7.327 128.779 121.223 0.381 0.000 2.408 135 L HA 0.488 4.828 4.340 -0.001 0.000 0.257 135 L C -1.055 176.114 176.870 0.498 0.000 1.053 135 L CA -0.616 54.426 54.840 0.336 0.000 0.922 135 L CB -0.373 41.752 42.059 0.110 0.000 1.261 135 L HN 0.289 nan 8.230 nan 0.000 0.458 136 F N 0.252 120.338 119.950 0.226 0.000 2.379 136 F HA 0.570 5.096 4.527 -0.002 0.000 0.332 136 F C 0.268 176.084 175.800 0.027 0.000 1.096 136 F CA -1.733 56.364 58.000 0.161 0.000 1.105 136 F CB 0.256 39.292 39.000 0.060 0.000 1.189 136 F HN 0.377 nan 8.300 nan 0.000 0.515 137 D N 1.541 121.848 120.400 -0.155 0.000 2.352 137 D HA 0.260 4.900 4.640 -0.001 0.000 0.245 137 D C 0.588 176.666 176.300 -0.368 0.000 1.224 137 D CA -0.093 53.472 54.000 -0.726 0.000 0.879 137 D CB 0.891 41.447 40.800 -0.407 0.000 1.057 137 D HN 0.889 nan 8.370 nan 0.000 0.491 138 G N 2.590 111.075 108.800 -0.525 0.000 3.959 138 G HA2 0.199 4.158 3.960 -0.001 0.000 0.298 138 G HA3 0.199 4.158 3.960 -0.001 0.000 0.298 138 G C 0.350 175.053 174.900 -0.329 0.000 1.211 138 G CA -0.293 44.625 45.100 -0.304 0.000 1.001 138 G HN 0.452 nan 8.290 nan 0.000 0.561 139 S N -0.895 114.616 115.700 -0.315 0.000 2.646 139 S HA 0.364 4.834 4.470 -0.001 0.000 0.276 139 S C 1.645 176.147 174.600 -0.163 0.000 1.222 139 S CA -0.512 57.549 58.200 -0.233 0.000 1.014 139 S CB 1.645 64.714 63.200 -0.219 0.000 0.991 139 S HN 0.201 nan 8.310 nan 0.000 0.533 140 M N 2.299 121.823 119.600 -0.127 0.000 2.144 140 M HA -0.167 4.312 4.480 -0.001 0.000 0.260 140 M C 1.913 178.183 176.300 -0.051 0.000 1.067 140 M CA 2.431 57.679 55.300 -0.087 0.000 1.095 140 M CB -0.721 31.839 32.600 -0.067 0.000 1.365 140 M HN 0.935 nan 8.290 nan 0.000 0.406 141 S N 0.119 115.791 115.700 -0.047 0.000 2.571 141 S HA 0.023 4.492 4.470 -0.001 0.000 0.245 141 S C 0.634 175.275 174.600 0.068 0.000 0.976 141 S CA 0.259 58.467 58.200 0.013 0.000 0.954 141 S CB -0.899 62.259 63.200 -0.069 0.000 0.756 141 S HN 0.541 nan 8.310 nan 0.000 0.535 142 L N 2.131 123.364 121.223 0.017 0.000 2.309 142 L HA 0.353 4.692 4.340 -0.001 0.000 0.282 142 L C 0.111 176.995 176.870 0.022 0.000 1.036 142 L CA -0.957 53.905 54.840 0.037 0.000 0.806 142 L CB 1.182 43.266 42.059 0.042 0.000 1.220 142 L HN 0.158 nan 8.230 nan 0.000 0.429 143 Q N 4.305 124.121 119.800 0.028 0.000 2.315 143 Q HA 0.008 4.348 4.340 -0.001 0.000 0.289 143 Q C -1.500 174.511 176.000 0.017 0.000 1.044 143 Q CA -1.267 54.544 55.803 0.014 0.000 0.920 143 Q CB 0.322 29.066 28.738 0.009 0.000 1.214 143 Q HN 0.393 nan 8.270 nan 0.000 0.392 144 P HA -0.247 nan 4.420 nan 0.000 0.221 144 P C 0.261 177.566 177.300 0.009 0.000 1.141 144 P CA 1.849 64.931 63.100 -0.029 0.000 0.794 144 P CB 0.284 31.962 31.700 -0.036 0.000 0.764 145 D N 0.068 120.486 120.400 0.029 0.000 2.202 145 D HA -0.128 4.512 4.640 -0.001 0.000 0.214 145 D C 1.757 178.106 176.300 0.081 0.000 0.967 145 D CA 0.362 54.387 54.000 0.042 0.000 0.871 145 D CB -1.185 39.628 40.800 0.022 0.000 1.020 145 D HN 0.086 nan 8.370 nan 0.000 0.474 146 E N -0.585 119.663 120.200 0.079 0.000 2.301 146 E HA -0.220 4.129 4.350 -0.001 0.000 0.202 146 E C 1.385 178.097 176.600 0.186 0.000 1.017 146 E CA 0.644 57.103 56.400 0.098 0.000 0.831 146 E CB -0.314 29.425 29.700 0.064 0.000 0.742 146 E HN 0.333 nan 8.360 nan 0.000 0.491 147 F N 1.441 121.403 119.950 0.020 0.000 2.113 147 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 147 F C 2.357 178.185 175.800 0.046 0.000 1.103 147 F CA 1.551 59.575 58.000 0.040 0.000 1.248 147 F CB -0.143 38.846 39.000 -0.018 0.000 0.999 147 F HN -0.126 nan 8.300 nan 0.000 0.475 148 Q N 0.361 120.169 119.800 0.013 0.000 2.311 148 Q HA -0.060 4.279 4.340 -0.001 0.000 0.203 148 Q C 1.877 177.852 176.000 -0.042 0.000 0.954 148 Q CA 1.052 56.795 55.803 -0.100 0.000 0.885 148 Q CB -0.080 28.640 28.738 -0.030 0.000 0.963 148 Q HN 0.129 nan 8.270 nan 0.000 0.471 149 K N -0.156 120.276 120.400 0.053 0.000 2.217 149 K HA 0.017 4.337 4.320 -0.001 0.000 0.202 149 K C 1.869 178.622 176.600 0.254 0.000 1.051 149 K CA 0.617 56.984 56.287 0.134 0.000 0.952 149 K CB -0.041 32.545 32.500 0.143 0.000 0.736 149 K HN 0.324 nan 8.250 nan 0.000 0.453 150 I N 1.150 121.855 120.570 0.226 0.000 2.202 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 150 I C 2.144 178.137 176.117 -0.207 0.000 1.091 150 I CA 0.939 62.358 61.300 0.199 0.000 1.368 150 I CB -0.207 37.915 38.000 0.203 0.000 1.058 150 I HN 0.026 nan 8.210 nan 0.000 0.410 151 L N 0.124 121.186 121.223 -0.270 0.000 2.042 151 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 151 L C 2.167 178.856 176.870 -0.301 0.000 1.076 151 L CA 1.418 56.038 54.840 -0.368 0.000 0.749 151 L CB -1.218 40.616 42.059 -0.374 0.000 0.893 151 L HN 0.271 nan 8.230 nan 0.000 0.432 152 D N 0.186 120.471 120.400 -0.193 0.000 2.133 152 D HA -0.252 4.388 4.640 -0.001 0.000 0.195 152 D C 1.896 178.054 176.300 -0.236 0.000 0.997 152 D CA 1.454 55.361 54.000 -0.155 0.000 0.840 152 D CB -0.386 40.385 40.800 -0.048 0.000 0.947 152 D HN 0.311 nan 8.370 nan 0.000 0.452 153 F N 0.911 120.583 119.950 -0.464 0.000 2.113 153 F HA -0.126 4.401 4.527 -0.001 0.000 0.297 153 F C 2.336 177.726 175.800 -0.684 0.000 1.103 153 F CA 1.153 58.754 58.000 -0.665 0.000 1.248 153 F CB -0.218 37.916 39.000 -1.443 0.000 0.999 153 F HN -0.174 nan 8.300 nan 0.000 0.475 154 M N 0.475 119.633 119.600 -0.738 0.000 2.082 154 M HA -0.288 4.191 4.480 -0.001 0.000 0.258 154 M C 2.031 177.866 176.300 -0.776 0.000 1.069 154 M CA 2.133 56.807 55.300 -1.044 0.000 1.102 154 M CB -0.715 31.366 32.600 -0.865 0.000 1.336 154 M HN 0.140 nan 8.290 nan 0.000 0.404 155 K N -0.101 119.997 120.400 -0.503 0.000 2.211 155 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 155 K C 1.428 177.816 176.600 -0.353 0.000 1.050 155 K CA 1.407 57.495 56.287 -0.331 0.000 0.945 155 K CB -0.294 32.070 32.500 -0.227 0.000 0.732 155 K HN 0.317 nan 8.250 nan 0.000 0.451 156 D N 0.191 120.305 120.400 -0.477 0.000 2.263 156 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 156 D C 1.280 177.315 176.300 -0.442 0.000 0.971 156 D CA 0.857 54.604 54.000 -0.422 0.000 0.867 156 D CB 0.402 40.932 40.800 -0.451 0.000 0.929 156 D HN -0.023 nan 8.370 nan 0.000 0.492 157 V N -0.504 119.059 119.914 -0.585 0.000 2.911 157 V HA 0.050 4.170 4.120 -0.001 0.000 0.237 157 V C 2.112 178.030 176.094 -0.293 0.000 1.156 157 V CA 0.570 62.611 62.300 -0.432 0.000 1.180 157 V CB -0.476 31.034 31.823 -0.522 0.000 0.932 157 V HN 0.217 nan 8.190 nan 0.000 0.483 158 M N 0.736 120.142 119.600 -0.324 0.000 2.315 158 M HA -0.223 4.257 4.480 -0.001 0.000 0.264 158 M C 2.311 178.619 176.300 0.013 0.000 1.075 158 M CA 2.340 57.501 55.300 -0.231 0.000 1.093 158 M CB -0.227 32.306 32.600 -0.111 0.000 1.251 158 M HN 0.200 nan 8.290 nan 0.000 0.449 159 K N 0.511 120.897 120.400 -0.023 0.000 2.152 159 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 159 K C 1.725 178.328 176.600 0.005 0.000 1.048 159 K CA 1.657 57.950 56.287 0.009 0.000 0.933 159 K CB -0.168 32.311 32.500 -0.035 0.000 0.721 159 K HN 0.393 nan 8.250 nan 0.000 0.447 160 K N -1.059 119.320 120.400 -0.036 0.000 2.148 160 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 160 K C 0.382 177.002 176.600 0.035 0.000 1.050 160 K CA 1.129 57.404 56.287 -0.021 0.000 0.942 160 K CB 0.066 32.528 32.500 -0.064 0.000 0.724 160 K HN 0.122 nan 8.250 nan 0.000 0.446 161 c N 1.809 120.450 118.600 0.068 0.000 2.508 161 c HA 0.163 4.733 4.570 -0.001 0.000 0.330 161 c C 1.491 175.722 174.090 0.237 0.000 1.435 161 c CA -0.795 55.636 56.329 0.170 0.000 1.712 161 c CB -1.112 41.521 42.510 0.204 0.000 2.741 161 c HN 0.351 nan 8.230 nan 0.000 0.562 162 S N -0.032 115.770 115.700 0.170 0.000 2.660 162 S HA -0.060 4.409 4.470 -0.001 0.000 0.223 162 S C 0.319 174.999 174.600 0.134 0.000 0.963 162 S CA -0.190 58.106 58.200 0.160 0.000 0.932 162 S CB -0.884 62.371 63.200 0.091 0.000 0.775 162 S HN 0.871 nan 8.310 nan 0.000 0.531 163 N N 1.631 120.429 118.700 0.164 0.000 2.395 163 N HA 0.132 4.871 4.740 -0.001 0.000 0.246 163 N C 0.130 175.706 175.510 0.109 0.000 1.246 163 N CA 0.018 53.140 53.050 0.120 0.000 0.879 163 N CB 0.082 38.643 38.487 0.123 0.000 1.098 163 N HN 0.069 nan 8.380 nan 0.000 0.444 164 T N 1.103 115.680 114.554 0.039 0.000 2.791 164 T HA -0.060 4.290 4.350 -0.001 0.000 0.323 164 T C 0.515 175.206 174.700 -0.015 0.000 1.082 164 T CA 0.414 62.517 62.100 0.005 0.000 1.084 164 T CB -0.209 68.647 68.868 -0.020 0.000 0.992 164 T HN 0.653 nan 8.240 nan 0.000 0.547 165 S N 0.999 116.674 115.700 -0.041 0.000 3.698 165 S HA -0.144 4.326 4.470 -0.001 0.000 0.338 165 S C -0.910 173.631 174.600 -0.098 0.000 1.089 165 S CA 0.645 58.792 58.200 -0.088 0.000 0.991 165 S CB -1.520 61.606 63.200 -0.124 0.000 0.909 165 S HN 0.658 nan 8.310 nan 0.000 0.485 166 Y N 1.051 121.254 120.300 -0.162 0.000 2.344 166 Y HA 0.497 5.047 4.550 -0.001 0.000 0.328 166 Y C -0.170 175.441 175.900 -0.481 0.000 1.067 166 Y CA -1.116 56.797 58.100 -0.312 0.000 1.247 166 Y CB 1.068 39.384 38.460 -0.240 0.000 1.113 166 Y HN 0.200 nan 8.280 nan 0.000 0.465 167 Q N 3.189 122.851 119.800 -0.230 0.000 2.245 167 Q HA 0.735 5.074 4.340 -0.001 0.000 0.256 167 Q C -1.320 174.452 176.000 -0.380 0.000 0.942 167 Q CA -0.186 55.551 55.803 -0.110 0.000 0.896 167 Q CB 1.995 30.636 28.738 -0.163 0.000 1.272 167 Q HN 0.383 nan 8.270 nan 0.000 0.442 168 F N -0.288 119.569 119.950 -0.155 0.000 2.675 168 F HA 0.923 5.450 4.527 -0.000 0.000 0.324 168 F C -0.220 175.184 175.800 -0.660 0.000 1.106 168 F CA -1.108 56.633 58.000 -0.431 0.000 0.970 168 F CB 1.336 39.969 39.000 -0.611 0.000 1.385 168 F HN 0.575 nan 8.300 nan 0.000 0.489 169 A N 0.112 122.636 122.820 -0.494 0.000 2.568 169 A HA 1.001 5.320 4.320 -0.001 0.000 0.291 169 A C -2.008 175.030 177.584 -0.910 0.000 1.159 169 A CA -0.395 51.108 52.037 -0.889 0.000 0.679 169 A CB 1.428 19.888 19.000 -0.900 0.000 1.285 169 A HN 1.633 nan 8.150 nan 0.000 0.428 170 A N -0.438 121.826 122.820 -0.927 0.000 2.491 170 A HA 0.646 4.965 4.320 -0.001 0.000 0.293 170 A C -1.241 176.320 177.584 -0.039 0.000 1.047 170 A CA 0.086 51.888 52.037 -0.392 0.000 0.735 170 A CB 1.101 19.776 19.000 -0.542 0.000 1.281 170 A HN 2.121 nan 8.150 nan 0.000 0.398 171 V N 0.362 120.402 119.914 0.209 0.000 2.462 171 V HA 0.556 4.675 4.120 -0.001 0.000 0.288 171 V C -0.234 175.746 176.094 -0.190 0.000 1.020 171 V CA -0.627 61.700 62.300 0.044 0.000 0.857 171 V CB 1.331 33.139 31.823 -0.025 0.000 1.013 171 V HN 0.927 nan 8.190 nan 0.000 0.431 172 Q N 4.913 124.371 119.800 -0.569 0.000 2.307 172 Q HA 0.431 4.771 4.340 -0.001 0.000 0.259 172 Q C -1.283 174.492 176.000 -0.375 0.000 0.998 172 Q CA -0.345 54.807 55.803 -1.085 0.000 0.923 172 Q CB 1.214 29.412 28.738 -0.900 0.000 1.196 172 Q HN 0.881 nan 8.270 nan 0.000 0.416 173 F N 2.268 121.985 119.950 -0.388 0.000 2.480 173 F HA 0.662 5.189 4.527 0.001 0.000 0.329 173 F C -0.062 175.605 175.800 -0.222 0.000 1.091 173 F CA -0.472 57.398 58.000 -0.218 0.000 0.972 173 F CB 1.437 40.420 39.000 -0.029 0.000 1.150 173 F HN 0.502 nan 8.300 nan 0.000 0.467 174 S N 1.025 116.606 115.700 -0.197 0.000 3.972 174 S HA 0.243 4.712 4.470 -0.001 0.000 0.190 174 S C 0.742 175.236 174.600 -0.177 0.000 1.204 174 S CA 0.354 58.416 58.200 -0.230 0.000 1.285 174 S CB 0.549 63.596 63.200 -0.255 0.000 1.849 174 S HN 0.561 nan 8.310 nan 0.000 0.762 175 T N 2.375 116.797 114.554 -0.220 0.000 3.051 175 T HA 0.420 4.770 4.350 -0.001 0.000 0.255 175 T C 0.692 175.167 174.700 -0.375 0.000 1.085 175 T CA 0.876 62.849 62.100 -0.211 0.000 1.109 175 T CB -0.259 68.522 68.868 -0.145 0.000 0.921 175 T HN 0.732 nan 8.240 nan 0.000 0.488 176 S N -0.112 115.299 115.700 -0.482 0.000 2.811 176 S HA 0.784 5.253 4.470 -0.001 0.000 0.311 176 S C -1.623 172.453 174.600 -0.873 0.000 1.152 176 S CA -1.059 56.751 58.200 -0.649 0.000 0.864 176 S CB 1.238 64.257 63.200 -0.301 0.000 1.226 176 S HN 0.259 nan 8.310 nan 0.000 0.541 177 Y N 0.022 120.187 120.300 -0.224 0.000 2.576 177 Y HA 0.772 5.322 4.550 -0.000 0.000 0.346 177 Y C -0.417 175.221 175.900 -0.436 0.000 1.018 177 Y CA -1.046 56.797 58.100 -0.428 0.000 1.050 177 Y CB 1.969 39.931 38.460 -0.830 0.000 1.280 177 Y HN 0.967 nan 8.280 nan 0.000 0.474 178 K N -1.492 118.753 120.400 -0.259 0.000 2.569 178 K HA 0.474 4.794 4.320 -0.001 0.000 0.259 178 K C -1.605 174.956 176.600 -0.066 0.000 0.932 178 K CA -0.947 55.265 56.287 -0.124 0.000 0.833 178 K CB 1.515 33.992 32.500 -0.038 0.000 1.340 178 K HN 0.608 nan 8.250 nan 0.000 0.429 179 T N 0.630 115.212 114.554 0.045 0.000 2.738 179 T HA 0.133 4.482 4.350 -0.001 0.000 0.294 179 T C 0.731 175.468 174.700 0.062 0.000 0.914 179 T CA -0.626 61.503 62.100 0.048 0.000 1.052 179 T CB 0.876 69.795 68.868 0.085 0.000 0.897 179 T HN 0.593 nan 8.240 nan 0.000 0.522 180 E N 2.207 122.451 120.200 0.074 0.000 2.038 180 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 180 E C 0.414 177.160 176.600 0.243 0.000 1.000 180 E CA 1.364 57.874 56.400 0.184 0.000 0.803 180 E CB -0.095 29.786 29.700 0.303 0.000 0.750 180 E HN 0.894 nan 8.360 nan 0.000 0.448 181 F N 0.241 120.250 119.950 0.098 0.000 2.585 181 F HA 0.467 4.993 4.527 -0.002 0.000 0.319 181 F C -0.811 174.998 175.800 0.014 0.000 1.165 181 F CA -1.554 56.493 58.000 0.077 0.000 0.949 181 F CB 1.185 40.244 39.000 0.098 0.000 1.218 181 F HN -0.365 nan 8.300 nan 0.000 0.453 182 D N 2.563 123.096 120.400 0.222 0.000 2.433 182 D HA 0.169 4.809 4.640 -0.001 0.000 0.255 182 D C 0.900 177.352 176.300 0.252 0.000 1.226 182 D CA -0.303 53.750 54.000 0.088 0.000 1.015 182 D CB 0.653 41.528 40.800 0.124 0.000 1.091 182 D HN 0.454 nan 8.370 nan 0.000 0.527 183 F N 0.598 120.703 119.950 0.259 0.000 2.146 183 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 183 F C 2.649 178.633 175.800 0.307 0.000 1.096 183 F CA 0.772 58.975 58.000 0.339 0.000 1.275 183 F CB -0.800 38.341 39.000 0.235 0.000 1.008 183 F HN 0.154 nan 8.300 nan 0.000 0.480 184 S N -0.085 115.849 115.700 0.389 0.000 2.369 184 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 184 S C 1.500 176.223 174.600 0.205 0.000 1.043 184 S CA 2.095 60.441 58.200 0.243 0.000 1.074 184 S CB -0.600 62.709 63.200 0.180 0.000 0.962 184 S HN 0.377 nan 8.310 nan 0.000 0.433 185 D N -0.915 119.618 120.400 0.223 0.000 2.355 185 D HA 0.097 4.736 4.640 -0.001 0.000 0.218 185 D C 1.282 177.689 176.300 0.179 0.000 1.004 185 D CA 0.068 54.170 54.000 0.169 0.000 0.880 185 D CB -0.002 40.896 40.800 0.163 0.000 0.911 185 D HN 0.545 nan 8.370 nan 0.000 0.528 186 Y N 0.616 121.017 120.300 0.168 0.000 2.130 186 Y HA -0.138 4.412 4.550 -0.001 0.000 0.287 186 Y C 1.370 177.313 175.900 0.073 0.000 1.124 186 Y CA 0.889 59.070 58.100 0.134 0.000 1.118 186 Y CB 0.075 38.757 38.460 0.371 0.000 0.994 186 Y HN -0.155 nan 8.280 nan 0.000 0.497 187 V N 2.113 121.831 119.914 -0.326 0.000 3.478 187 V HA 0.017 4.136 4.120 -0.001 0.000 0.323 187 V C 1.324 177.304 176.094 -0.190 0.000 1.241 187 V CA 0.966 63.012 62.300 -0.423 0.000 1.274 187 V CB -0.766 30.904 31.823 -0.254 0.000 1.115 187 V HN 0.387 nan 8.190 nan 0.000 0.424 188 K N 1.348 121.671 120.400 -0.129 0.000 2.306 188 K HA 0.203 4.523 4.320 -0.001 0.000 0.200 188 K C 1.434 177.987 176.600 -0.079 0.000 1.083 188 K CA 0.060 56.307 56.287 -0.067 0.000 0.959 188 K CB 0.505 32.996 32.500 -0.014 0.000 0.994 188 K HN 0.351 nan 8.250 nan 0.000 0.492 189 R N 1.518 121.959 120.500 -0.099 0.000 2.674 189 R HA 0.164 4.504 4.340 -0.001 0.000 0.270 189 R C -1.231 174.995 176.300 -0.124 0.000 1.492 189 R CA -0.252 55.793 56.100 -0.090 0.000 1.624 189 R CB 0.520 30.783 30.300 -0.062 0.000 1.307 189 R HN -0.057 nan 8.270 nan 0.000 0.683 190 K N 1.931 122.233 120.400 -0.165 0.000 2.258 190 K HA -0.115 4.205 4.320 -0.001 0.000 0.266 190 K C -0.867 175.679 176.600 -0.090 0.000 1.204 190 K CA 0.960 57.141 56.287 -0.176 0.000 1.206 190 K CB -0.037 32.344 32.500 -0.198 0.000 0.854 190 K HN 0.342 nan 8.250 nan 0.000 0.453 191 D N 2.287 122.639 120.400 -0.080 0.000 2.266 191 D HA 0.011 4.651 4.640 -0.001 0.000 0.174 191 D C -2.581 173.659 176.300 -0.100 0.000 1.096 191 D CA -0.885 53.077 54.000 -0.064 0.000 0.853 191 D CB 1.067 41.830 40.800 -0.062 0.000 3.128 191 D HN 0.102 nan 8.370 nan 0.000 0.484 192 P HA 0.178 nan 4.420 nan 0.000 0.286 192 P C -0.661 176.575 177.300 -0.106 0.000 1.577 192 P CA 0.420 63.451 63.100 -0.115 0.000 0.805 192 P CB -0.016 31.632 31.700 -0.085 0.000 1.706 193 D N -1.384 118.957 120.400 -0.099 0.000 2.497 193 D HA 0.185 4.824 4.640 -0.001 0.000 0.256 193 D C 1.340 177.593 176.300 -0.079 0.000 1.273 193 D CA -0.121 53.832 54.000 -0.079 0.000 0.812 193 D CB 0.476 41.237 40.800 -0.065 0.000 1.190 193 D HN 0.086 nan 8.370 nan 0.000 0.524 194 A N -0.060 122.702 122.820 -0.098 0.000 2.390 194 A HA 0.329 4.648 4.320 -0.001 0.000 0.225 194 A C 1.267 178.789 177.584 -0.104 0.000 1.232 194 A CA -0.026 51.956 52.037 -0.092 0.000 0.964 194 A CB 0.151 19.101 19.000 -0.084 0.000 1.064 194 A HN 0.140 nan 8.150 nan 0.000 0.525 195 L N -0.517 120.618 121.223 -0.148 0.000 2.616 195 L HA 0.329 4.669 4.340 -0.001 0.000 0.229 195 L C 0.503 177.384 176.870 0.019 0.000 1.110 195 L CA 0.341 55.088 54.840 -0.155 0.000 0.884 195 L CB 0.343 42.028 42.059 -0.622 0.000 1.115 195 L HN 0.235 nan 8.230 nan 0.000 0.481 196 L N 0.861 122.079 121.223 -0.009 0.000 3.094 196 L HA 0.138 4.477 4.340 -0.001 0.000 0.254 196 L C 1.680 178.544 176.870 -0.010 0.000 1.298 196 L CA -0.242 54.626 54.840 0.046 0.000 1.050 196 L CB -0.022 42.042 42.059 0.008 0.000 1.420 196 L HN 0.155 nan 8.230 nan 0.000 0.548 197 K N -0.713 119.633 120.400 -0.090 0.000 2.026 197 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 197 K C 0.505 176.848 176.600 -0.428 0.000 1.048 197 K CA 1.457 57.561 56.287 -0.305 0.000 0.929 197 K CB -0.171 32.057 32.500 -0.454 0.000 0.713 197 K HN 0.375 nan 8.250 nan 0.000 0.439 198 H N 0.996 120.124 119.070 0.097 0.000 2.528 198 H HA 0.305 4.860 4.556 -0.002 0.000 0.256 198 H C -0.632 174.769 175.328 0.121 0.000 1.204 198 H CA -0.854 55.249 56.048 0.093 0.000 0.955 198 H CB 0.172 29.978 29.762 0.073 0.000 1.817 198 H HN -0.127 nan 8.280 nan 0.000 0.579 199 V N 1.693 121.743 119.914 0.226 0.000 2.555 199 V HA 0.119 4.238 4.120 -0.001 0.000 0.286 199 V C 0.540 176.797 176.094 0.272 0.000 1.044 199 V CA 0.055 62.525 62.300 0.284 0.000 1.026 199 V CB 0.992 33.013 31.823 0.330 0.000 0.981 199 V HN 0.289 nan 8.190 nan 0.000 0.480 200 K N 3.941 124.461 120.400 0.200 0.000 2.545 200 K HA 0.379 4.699 4.320 -0.001 0.000 0.252 200 K C -0.722 175.830 176.600 -0.080 0.000 0.948 200 K CA -0.762 55.514 56.287 -0.018 0.000 0.827 200 K CB 1.276 33.727 32.500 -0.082 0.000 1.128 200 K HN 0.868 nan 8.250 nan 0.000 0.429 201 H N 4.694 123.689 119.070 -0.125 0.000 3.191 201 H HA 0.011 4.566 4.556 -0.003 0.000 0.261 201 H C 0.700 175.851 175.328 -0.295 0.000 1.013 201 H CA 0.142 55.900 56.048 -0.484 0.000 1.457 201 H CB -0.017 29.339 29.762 -0.677 0.000 1.535 201 H HN 0.555 nan 8.280 nan 0.000 0.518 202 M N 2.582 122.048 119.600 -0.224 0.000 2.099 202 M HA -0.054 4.425 4.480 -0.001 0.000 0.262 202 M C 0.935 177.135 176.300 -0.168 0.000 1.067 202 M CA 0.826 56.017 55.300 -0.181 0.000 1.124 202 M CB -0.022 32.474 32.600 -0.173 0.000 1.353 202 M HN 0.507 nan 8.290 nan 0.000 0.410 203 L N 0.882 121.987 121.223 -0.197 0.000 3.597 203 L HA -0.244 4.096 4.340 -0.001 0.000 0.440 203 L C -0.014 176.778 176.870 -0.130 0.000 1.277 203 L CA -0.239 54.502 54.840 -0.164 0.000 0.852 203 L CB -2.260 39.723 42.059 -0.126 0.000 1.708 203 L HN 0.359 nan 8.230 nan 0.000 0.885 204 L N -1.051 120.087 121.223 -0.142 0.000 2.694 204 L HA 0.474 4.813 4.340 -0.001 0.000 0.198 204 L C 1.243 178.047 176.870 -0.111 0.000 1.903 204 L CA -0.838 53.933 54.840 -0.115 0.000 2.945 204 L CB 0.038 42.026 42.059 -0.118 0.000 2.882 204 L HN 0.068 nan 8.230 nan 0.000 0.702 205 L N -0.776 120.387 121.223 -0.100 0.000 2.859 205 L HA 0.256 4.596 4.340 -0.001 0.000 0.181 205 L C -0.256 176.569 176.870 -0.074 0.000 1.196 205 L CA -0.005 54.790 54.840 -0.075 0.000 1.062 205 L CB 0.154 42.185 42.059 -0.047 0.000 1.961 205 L HN 0.458 nan 8.230 nan 0.000 0.507 206 T N 0.113 114.667 114.554 0.001 0.000 3.446 206 T HA 0.171 4.520 4.350 -0.001 0.000 0.289 206 T C -0.386 174.471 174.700 0.262 0.000 1.203 206 T CA -0.469 61.691 62.100 0.101 0.000 1.645 206 T CB -0.320 68.588 68.868 0.066 0.000 0.841 206 T HN 0.345 nan 8.240 nan 0.000 0.617 207 N N 2.062 120.917 118.700 0.259 0.000 2.671 207 N HA 0.034 4.773 4.740 -0.001 0.000 0.274 207 N C 1.016 176.669 175.510 0.239 0.000 1.188 207 N CA 0.025 53.229 53.050 0.257 0.000 1.065 207 N CB 0.924 39.524 38.487 0.188 0.000 1.415 207 N HN 0.369 nan 8.380 nan 0.000 0.511 208 T N 0.861 115.505 114.554 0.150 0.000 2.708 208 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 208 T C 1.487 175.912 174.700 -0.458 0.000 1.037 208 T CA 1.303 63.212 62.100 -0.318 0.000 1.146 208 T CB -0.093 68.678 68.868 -0.161 0.000 0.865 208 T HN 0.352 nan 8.240 nan 0.000 0.435 209 F N 1.443 121.347 119.950 -0.078 0.000 2.060 209 F HA 0.102 4.628 4.527 -0.002 0.000 0.295 209 F C 2.806 178.528 175.800 -0.129 0.000 1.120 209 F CA 1.056 59.008 58.000 -0.079 0.000 1.205 209 F CB -1.168 37.863 39.000 0.052 0.000 0.986 209 F HN 0.212 nan 8.300 nan 0.000 0.470 210 G N -0.741 108.165 108.800 0.177 0.000 2.535 210 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.218 210 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.218 210 G C 1.687 176.361 174.900 -0.377 0.000 1.122 210 G CA 0.799 45.928 45.100 0.049 0.000 0.769 210 G HN 0.473 nan 8.290 nan 0.000 0.549 211 A N 0.771 123.427 122.820 -0.273 0.000 1.878 211 A HA 0.213 4.532 4.320 -0.001 0.000 0.213 211 A C 2.294 179.618 177.584 -0.433 0.000 1.192 211 A CA 0.756 52.520 52.037 -0.455 0.000 0.619 211 A CB -0.212 18.393 19.000 -0.659 0.000 0.837 211 A HN 0.315 nan 8.150 nan 0.000 0.446 212 I N 0.607 120.918 120.570 -0.431 0.000 2.286 212 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 212 I C 1.024 177.012 176.117 -0.215 0.000 1.115 212 I CA 0.990 62.085 61.300 -0.341 0.000 1.392 212 I CB -0.417 37.336 38.000 -0.412 0.000 1.065 212 I HN 0.279 nan 8.210 nan 0.000 0.418 213 N N -0.386 118.200 118.700 -0.191 0.000 2.434 213 N HA -0.104 4.636 4.740 -0.001 0.000 0.196 213 N C 1.141 176.550 175.510 -0.168 0.000 1.183 213 N CA 0.583 53.554 53.050 -0.132 0.000 0.849 213 N CB 0.092 38.536 38.487 -0.072 0.000 0.992 213 N HN 0.466 nan 8.380 nan 0.000 0.460 214 Y N 0.011 120.084 120.300 -0.377 0.000 2.559 214 Y HA 0.084 4.634 4.550 -0.000 0.000 0.279 214 Y C 1.922 177.637 175.900 -0.308 0.000 1.117 214 Y CA 0.260 58.128 58.100 -0.386 0.000 1.263 214 Y CB 0.166 38.275 38.460 -0.585 0.000 1.230 214 Y HN -0.185 nan 8.280 nan 0.000 0.528 215 V N 0.856 120.674 119.914 -0.160 0.000 2.407 215 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 215 V C 2.462 178.316 176.094 -0.400 0.000 1.055 215 V CA 1.673 63.760 62.300 -0.356 0.000 1.049 215 V CB -1.690 29.903 31.823 -0.385 0.000 0.662 215 V HN 0.482 nan 8.190 nan 0.000 0.455 216 A N 1.476 124.181 122.820 -0.190 0.000 1.819 216 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 216 A C 2.571 180.112 177.584 -0.071 0.000 1.226 216 A CA 2.833 54.849 52.037 -0.036 0.000 0.608 216 A CB -1.423 17.568 19.000 -0.015 0.000 0.877 216 A HN 0.571 nan 8.150 nan 0.000 0.452 217 T N -1.847 112.624 114.554 -0.139 0.000 2.674 217 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 217 T C 0.933 175.489 174.700 -0.241 0.000 1.039 217 T CA 1.636 63.642 62.100 -0.157 0.000 1.150 217 T CB -0.335 68.441 68.868 -0.153 0.000 0.864 217 T HN 0.425 nan 8.240 nan 0.000 0.427 218 E N 0.539 120.451 120.200 -0.481 0.000 2.830 218 E HA 0.446 4.795 4.350 -0.001 0.000 0.225 218 E C 0.065 176.374 176.600 -0.486 0.000 1.109 218 E CA -0.112 55.962 56.400 -0.542 0.000 1.392 218 E CB 1.153 30.405 29.700 -0.746 0.000 1.349 218 E HN 0.419 nan 8.360 nan 0.000 0.433 219 V N -0.918 118.818 119.914 -0.297 0.000 3.744 219 V HA -0.014 4.106 4.120 -0.001 0.000 0.183 219 V C 0.711 176.771 176.094 -0.056 0.000 1.397 219 V CA 0.021 62.177 62.300 -0.239 0.000 1.244 219 V CB 0.065 31.643 31.823 -0.408 0.000 1.227 219 V HN 0.209 nan 8.190 nan 0.000 0.569 220 F N 2.193 122.141 119.950 -0.003 0.000 2.816 220 F HA 0.279 4.806 4.527 -0.001 0.000 0.302 220 F C 1.278 177.114 175.800 0.060 0.000 1.178 220 F CA -0.238 57.806 58.000 0.074 0.000 1.421 220 F CB -0.797 38.234 39.000 0.051 0.000 1.114 220 F HN -0.004 nan 8.300 nan 0.000 0.573 221 R N 0.963 121.577 120.500 0.190 0.000 2.449 221 R HA -0.047 4.292 4.340 -0.001 0.000 0.296 221 R C 1.612 177.992 176.300 0.133 0.000 1.047 221 R CA 0.022 56.190 56.100 0.114 0.000 1.018 221 R CB 0.409 30.736 30.300 0.045 0.000 0.962 221 R HN 0.198 nan 8.270 nan 0.000 0.428 222 E N 3.042 123.299 120.200 0.095 0.000 2.147 222 E HA -0.318 4.031 4.350 -0.001 0.000 0.199 222 E C 1.466 178.114 176.600 0.080 0.000 1.005 222 E CA 1.903 58.348 56.400 0.075 0.000 0.810 222 E CB 0.110 29.831 29.700 0.036 0.000 0.736 222 E HN 0.668 nan 8.360 nan 0.000 0.460 223 E N -0.417 119.825 120.200 0.070 0.000 2.065 223 E HA -0.273 4.076 4.350 -0.001 0.000 0.201 223 E C 1.872 178.528 176.600 0.092 0.000 1.016 223 E CA 1.610 58.050 56.400 0.065 0.000 0.818 223 E CB -0.121 29.609 29.700 0.050 0.000 0.749 223 E HN 0.257 nan 8.360 nan 0.000 0.453 224 L N -0.655 120.641 121.223 0.123 0.000 1.943 224 L HA -0.084 4.256 4.340 -0.001 0.000 0.215 224 L C 1.759 178.755 176.870 0.211 0.000 1.074 224 L CA 2.228 57.166 54.840 0.164 0.000 0.759 224 L CB -0.434 41.735 42.059 0.183 0.000 0.888 224 L HN 0.398 nan 8.230 nan 0.000 0.433 225 G N -2.130 106.835 108.800 0.274 0.000 4.152 225 G HA2 0.453 4.412 3.960 -0.001 0.000 0.232 225 G HA3 0.453 4.412 3.960 -0.001 0.000 0.232 225 G C -0.761 174.166 174.900 0.045 0.000 3.663 225 G CA -0.150 45.074 45.100 0.208 0.000 0.661 225 G HN 0.433 nan 8.290 nan 0.000 0.251 226 A N 0.822 123.657 122.820 0.024 0.000 2.337 226 A HA 0.905 5.225 4.320 -0.001 0.000 0.329 226 A C 0.219 177.714 177.584 -0.149 0.000 1.146 226 A CA -0.780 51.156 52.037 -0.167 0.000 0.800 226 A CB 1.079 20.129 19.000 0.084 0.000 1.220 226 A HN 0.383 nan 8.150 nan 0.000 0.472 227 R N 2.657 123.027 120.500 -0.216 0.000 2.229 227 R HA 0.296 4.636 4.340 -0.001 0.000 0.328 227 R C -2.060 174.166 176.300 -0.124 0.000 1.009 227 R CA -1.563 54.448 56.100 -0.148 0.000 0.864 227 R CB 0.959 31.164 30.300 -0.159 0.000 1.085 227 R HN 0.461 nan 8.270 nan 0.000 0.453 228 P HA -0.214 nan 4.420 nan 0.000 0.213 228 P C 0.328 177.578 177.300 -0.083 0.000 1.170 228 P CA 1.236 64.290 63.100 -0.077 0.000 0.902 228 P CB 0.160 31.828 31.700 -0.054 0.000 0.789 229 D N -0.207 120.148 120.400 -0.075 0.000 2.885 229 D HA 0.320 4.959 4.640 -0.001 0.000 0.234 229 D C -0.542 175.708 176.300 -0.084 0.000 1.129 229 D CA 0.182 54.140 54.000 -0.071 0.000 0.991 229 D CB -0.968 39.797 40.800 -0.059 0.000 1.137 229 D HN 0.020 nan 8.370 nan 0.000 0.459 230 A N 0.285 123.045 122.820 -0.099 0.000 2.574 230 A HA 0.520 4.839 4.320 -0.001 0.000 0.297 230 A C -0.134 177.382 177.584 -0.114 0.000 1.062 230 A CA -0.768 51.204 52.037 -0.107 0.000 0.686 230 A CB 1.210 20.133 19.000 -0.129 0.000 1.285 230 A HN 0.096 nan 8.150 nan 0.000 0.403 231 T N 3.205 117.708 114.554 -0.085 0.000 2.761 231 T HA 0.305 4.654 4.350 -0.001 0.000 0.296 231 T C 0.267 174.911 174.700 -0.094 0.000 0.934 231 T CA -0.244 61.812 62.100 -0.074 0.000 1.091 231 T CB 0.285 69.139 68.868 -0.023 0.000 0.896 231 T HN 0.565 nan 8.240 nan 0.000 0.515 232 K N 3.394 123.679 120.400 -0.192 0.000 2.262 232 K HA 0.349 4.668 4.320 -0.001 0.000 0.288 232 K C -0.663 175.918 176.600 -0.031 0.000 1.090 232 K CA -0.504 55.574 56.287 -0.349 0.000 0.918 232 K CB 0.110 32.083 32.500 -0.878 0.000 1.139 232 K HN 0.243 nan 8.250 nan 0.000 0.462 233 V N 3.708 123.716 119.914 0.157 0.000 2.743 233 V HA 0.320 4.440 4.120 -0.001 0.000 0.301 233 V C -0.300 176.012 176.094 0.364 0.000 1.057 233 V CA -1.052 61.406 62.300 0.264 0.000 1.006 233 V CB 1.297 33.308 31.823 0.314 0.000 1.024 233 V HN 0.689 nan 8.190 nan 0.000 0.473 234 L N 4.251 125.664 121.223 0.315 0.000 2.406 234 L HA 0.545 4.884 4.340 -0.001 0.000 0.270 234 L C -0.767 176.300 176.870 0.329 0.000 0.982 234 L CA 0.090 55.092 54.840 0.270 0.000 0.843 234 L CB 1.314 43.487 42.059 0.190 0.000 1.225 234 L HN 0.438 nan 8.230 nan 0.000 0.412 235 I N 6.747 127.521 120.570 0.340 0.000 2.347 235 I HA 0.300 4.469 4.170 -0.001 0.000 0.283 235 I C -0.101 176.217 176.117 0.334 0.000 1.058 235 I CA -0.183 61.371 61.300 0.424 0.000 1.202 235 I CB 0.832 39.199 38.000 0.610 0.000 1.386 235 I HN 0.521 nan 8.210 nan 0.000 0.475 236 I N 7.006 127.734 120.570 0.264 0.000 2.395 236 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 236 I C 0.099 176.358 176.117 0.237 0.000 1.023 236 I CA -0.266 61.149 61.300 0.192 0.000 1.350 236 I CB 0.952 38.977 38.000 0.042 0.000 1.409 236 I HN 0.290 nan 8.210 nan 0.000 0.507 237 I N 5.387 126.135 120.570 0.297 0.000 2.411 237 I HA 0.499 4.668 4.170 -0.001 0.000 0.284 237 I C -0.212 176.078 176.117 0.289 0.000 1.012 237 I CA -0.218 61.243 61.300 0.269 0.000 1.119 237 I CB 1.830 39.983 38.000 0.256 0.000 1.261 237 I HN 0.545 nan 8.210 nan 0.000 0.448 238 T N 2.285 116.967 114.554 0.214 0.000 2.977 238 T HA 0.095 4.444 4.350 -0.001 0.000 0.345 238 T C -0.102 174.650 174.700 0.086 0.000 1.562 238 T CA -0.608 61.590 62.100 0.164 0.000 1.090 238 T CB 1.311 70.398 68.868 0.364 0.000 1.383 238 T HN 0.753 nan 8.240 nan 0.000 0.484 239 D N 1.405 121.839 120.400 0.057 0.000 2.403 239 D HA 0.159 4.799 4.640 -0.001 0.000 0.227 239 D C 1.364 177.665 176.300 0.003 0.000 0.995 239 D CA 1.021 55.058 54.000 0.061 0.000 0.928 239 D CB -0.782 40.091 40.800 0.122 0.000 0.887 239 D HN 1.356 nan 8.370 nan 0.000 0.529 240 G N 0.377 109.161 108.800 -0.028 0.000 2.256 240 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.272 240 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.272 240 G C -0.333 174.529 174.900 -0.063 0.000 1.076 240 G CA 0.194 45.226 45.100 -0.113 0.000 0.882 240 G HN 0.628 nan 8.290 nan 0.000 0.497 241 E N -0.060 120.137 120.200 -0.004 0.000 2.279 241 E HA 0.650 4.999 4.350 -0.001 0.000 0.252 241 E C 0.309 176.937 176.600 0.046 0.000 0.894 241 E CA -0.281 56.105 56.400 -0.023 0.000 0.785 241 E CB 0.871 30.480 29.700 -0.152 0.000 1.237 241 E HN 0.822 nan 8.360 nan 0.000 0.418 242 A N 2.653 125.534 122.820 0.102 0.000 2.316 242 A HA 0.371 4.690 4.320 -0.001 0.000 0.284 242 A C 0.801 178.464 177.584 0.132 0.000 1.115 242 A CA -0.181 51.971 52.037 0.190 0.000 0.812 242 A CB 0.832 20.050 19.000 0.363 0.000 1.064 242 A HN 0.701 nan 8.150 nan 0.000 0.489 243 T N -1.655 112.983 114.554 0.140 0.000 3.092 243 T HA 0.366 4.715 4.350 -0.001 0.000 0.258 243 T C -0.262 174.489 174.700 0.085 0.000 1.031 243 T CA 0.366 62.514 62.100 0.080 0.000 0.925 243 T CB -0.537 68.361 68.868 0.050 0.000 1.036 243 T HN 0.811 nan 8.240 nan 0.000 0.544 244 D N 0.255 120.737 120.400 0.135 0.000 2.648 244 D HA 0.310 4.950 4.640 -0.001 0.000 0.244 244 D C -1.340 174.967 176.300 0.012 0.000 1.244 244 D CA -0.651 53.395 54.000 0.078 0.000 0.772 244 D CB 0.979 41.835 40.800 0.092 0.000 1.379 244 D HN 0.120 nan 8.370 nan 0.000 0.428 245 S N -0.397 115.186 115.700 -0.195 0.000 2.532 245 S HA 0.757 5.227 4.470 -0.001 0.000 0.318 245 S C 0.307 174.498 174.600 -0.682 0.000 1.083 245 S CA -0.319 57.545 58.200 -0.559 0.000 1.131 245 S CB 0.914 63.926 63.200 -0.314 0.000 0.973 245 S HN 0.808 nan 8.310 nan 0.000 0.468 246 G N 1.685 109.704 108.800 -1.301 0.000 3.008 246 G HA2 0.646 4.605 3.960 -0.001 0.000 0.181 246 G HA3 0.646 4.605 3.960 -0.001 0.000 0.181 246 G C -0.993 173.685 174.900 -0.370 0.000 1.309 246 G CA -0.844 43.943 45.100 -0.522 0.000 1.009 246 G HN 0.637 nan 8.290 nan 0.000 0.584 247 N N -0.724 118.026 118.700 0.083 0.000 2.369 247 N HA 0.233 4.972 4.740 -0.001 0.000 0.287 247 N C 0.184 175.835 175.510 0.234 0.000 1.067 247 N CA -0.672 52.489 53.050 0.185 0.000 0.888 247 N CB 1.889 40.413 38.487 0.060 0.000 1.616 247 N HN 0.484 nan 8.380 nan 0.000 0.482 248 I N -1.351 119.376 120.570 0.263 0.000 3.904 248 I HA 0.382 4.551 4.170 -0.001 0.000 0.333 248 I C 0.159 176.338 176.117 0.104 0.000 1.361 248 I CA -0.163 61.231 61.300 0.156 0.000 1.116 248 I CB 0.248 38.334 38.000 0.144 0.000 1.028 248 I HN 0.128 nan 8.210 nan 0.000 0.398 249 D N 2.823 123.281 120.400 0.097 0.000 2.265 249 D HA -0.127 4.513 4.640 -0.001 0.000 0.208 249 D C 2.246 178.576 176.300 0.051 0.000 0.977 249 D CA 1.424 55.464 54.000 0.068 0.000 0.871 249 D CB 0.217 41.049 40.800 0.055 0.000 0.925 249 D HN 0.586 nan 8.370 nan 0.000 0.485 250 A N -0.271 122.577 122.820 0.045 0.000 2.248 250 A HA 0.274 4.594 4.320 -0.001 0.000 0.210 250 A C 1.415 179.019 177.584 0.034 0.000 1.174 250 A CA 1.297 53.352 52.037 0.030 0.000 0.750 250 A CB 0.069 19.079 19.000 0.017 0.000 0.780 250 A HN 0.161 nan 8.150 nan 0.000 0.478 251 A N -1.557 121.290 122.820 0.045 0.000 2.683 251 A HA 0.323 4.642 4.320 -0.001 0.000 0.207 251 A C 0.963 178.585 177.584 0.064 0.000 0.945 251 A CA -0.214 51.858 52.037 0.058 0.000 1.233 251 A CB -0.031 19.007 19.000 0.064 0.000 1.227 251 A HN 0.047 nan 8.150 nan 0.000 0.470 252 K N 1.135 121.571 120.400 0.061 0.000 2.519 252 K HA -0.137 4.182 4.320 -0.001 0.000 0.196 252 K C 0.980 177.616 176.600 0.060 0.000 1.041 252 K CA 1.557 57.885 56.287 0.068 0.000 0.954 252 K CB 0.077 32.615 32.500 0.064 0.000 0.774 252 K HN 0.842 nan 8.250 nan 0.000 0.480 253 D N -0.429 120.002 120.400 0.050 0.000 2.305 253 D HA -0.054 4.586 4.640 -0.001 0.000 0.206 253 D C 1.006 177.328 176.300 0.037 0.000 0.974 253 D CA -0.020 54.002 54.000 0.037 0.000 0.871 253 D CB -0.221 40.593 40.800 0.023 0.000 0.947 253 D HN 0.057 nan 8.370 nan 0.000 0.516 254 I N 1.430 122.036 120.570 0.060 0.000 2.692 254 I HA -0.007 4.162 4.170 -0.001 0.000 0.284 254 I C 0.798 176.954 176.117 0.064 0.000 1.159 254 I CA -0.369 60.978 61.300 0.078 0.000 1.423 254 I CB 0.924 39.019 38.000 0.159 0.000 1.380 254 I HN -0.176 nan 8.210 nan 0.000 0.580 255 I N 6.724 127.321 120.570 0.046 0.000 2.471 255 I HA 0.038 4.207 4.170 -0.001 0.000 0.294 255 I C 0.653 176.753 176.117 -0.029 0.000 1.123 255 I CA 0.116 61.397 61.300 -0.032 0.000 1.336 255 I CB -0.393 37.592 38.000 -0.025 0.000 1.430 255 I HN 0.539 nan 8.210 nan 0.000 0.533 256 R N 5.058 125.541 120.500 -0.027 0.000 2.615 256 R HA 0.338 4.678 4.340 -0.001 0.000 0.270 256 R C -1.098 175.183 176.300 -0.032 0.000 1.081 256 R CA 0.006 56.178 56.100 0.121 0.000 1.154 256 R CB 0.675 31.176 30.300 0.334 0.000 1.063 256 R HN 0.393 nan 8.270 nan 0.000 0.519 257 Y N 1.071 121.557 120.300 0.309 0.000 2.713 257 Y HA 0.220 4.769 4.550 -0.001 0.000 0.276 257 Y C -0.815 175.279 175.900 0.323 0.000 1.047 257 Y CA -0.566 57.697 58.100 0.271 0.000 1.215 257 Y CB 0.475 39.031 38.460 0.160 0.000 1.134 257 Y HN 0.485 nan 8.280 nan 0.000 0.577 258 I N 4.315 125.231 120.570 0.576 0.000 2.496 258 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 258 I C -0.224 176.060 176.117 0.277 0.000 1.080 258 I CA -0.385 61.117 61.300 0.337 0.000 1.404 258 I CB 0.371 38.513 38.000 0.236 0.000 1.403 258 I HN 0.388 nan 8.210 nan 0.000 0.539 259 I N 6.214 126.897 120.570 0.188 0.000 2.411 259 I HA 0.567 4.737 4.170 -0.001 0.000 0.284 259 I C 0.518 176.689 176.117 0.090 0.000 1.012 259 I CA -0.718 60.663 61.300 0.135 0.000 1.119 259 I CB 1.078 39.122 38.000 0.073 0.000 1.261 259 I HN 0.564 nan 8.210 nan 0.000 0.448 260 G N 3.819 112.658 108.800 0.065 0.000 2.699 260 G HA2 0.370 4.329 3.960 -0.001 0.000 0.246 260 G HA3 0.370 4.329 3.960 -0.001 0.000 0.246 260 G C -0.074 174.777 174.900 -0.083 0.000 1.219 260 G CA 0.047 45.180 45.100 0.056 0.000 0.866 260 G HN 0.819 nan 8.290 nan 0.000 0.572 261 I N -1.669 118.866 120.570 -0.058 0.000 5.073 261 I HA 0.233 4.402 4.170 -0.001 0.000 0.397 261 I C 1.490 177.559 176.117 -0.080 0.000 1.013 261 I CA 1.102 62.283 61.300 -0.200 0.000 1.553 261 I CB -0.305 37.542 38.000 -0.256 0.000 2.453 261 I HN 0.719 nan 8.210 nan 0.000 0.775 262 G N 0.450 109.268 108.800 0.030 0.000 3.152 262 G HA2 0.185 4.145 3.960 -0.001 0.000 0.157 262 G HA3 0.185 4.145 3.960 -0.001 0.000 0.157 262 G C 0.779 175.679 174.900 -0.001 0.000 1.786 262 G CA 0.740 45.874 45.100 0.056 0.000 1.055 262 G HN 0.072 nan 8.290 nan 0.000 0.528 263 K N -1.880 118.493 120.400 -0.044 0.000 2.658 263 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 263 K C 1.997 178.529 176.600 -0.114 0.000 1.563 263 K CA 0.019 56.224 56.287 -0.137 0.000 1.129 263 K CB -0.232 32.118 32.500 -0.250 0.000 1.507 263 K HN 0.516 nan 8.250 nan 0.000 0.581 264 H N -0.238 118.866 119.070 0.057 0.000 2.460 264 H HA -0.140 4.415 4.556 -0.002 0.000 0.297 264 H C 0.579 175.992 175.328 0.141 0.000 1.103 264 H CA 0.735 56.826 56.048 0.072 0.000 1.292 264 H CB -0.119 29.676 29.762 0.055 0.000 1.376 264 H HN -0.010 nan 8.280 nan 0.000 0.531 265 F N 2.990 122.981 119.950 0.068 0.000 2.679 265 F HA 0.105 4.630 4.527 -0.002 0.000 0.351 265 F C 1.002 176.796 175.800 -0.010 0.000 1.279 265 F CA 0.016 58.026 58.000 0.016 0.000 1.227 265 F CB -0.416 38.579 39.000 -0.008 0.000 1.623 265 F HN 0.076 nan 8.300 nan 0.000 0.666 266 Q N 1.462 121.366 119.800 0.173 0.000 2.474 266 Q HA 0.146 4.486 4.340 -0.001 0.000 0.191 266 Q C 0.210 176.235 176.000 0.042 0.000 0.700 266 Q CA 0.331 56.141 55.803 0.012 0.000 0.849 266 Q CB 0.799 29.537 28.738 0.001 0.000 1.232 266 Q HN 0.463 nan 8.270 nan 0.000 0.563 267 T N -0.959 113.636 114.554 0.069 0.000 2.934 267 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 267 T C 0.470 175.219 174.700 0.081 0.000 1.005 267 T CA -0.671 61.461 62.100 0.053 0.000 1.041 267 T CB 1.789 70.680 68.868 0.039 0.000 1.042 267 T HN 0.209 nan 8.240 nan 0.000 0.505 268 K N 0.471 120.915 120.400 0.073 0.000 2.116 268 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 268 K C 1.879 178.516 176.600 0.063 0.000 1.052 268 K CA 0.972 57.310 56.287 0.084 0.000 0.952 268 K CB -0.106 32.444 32.500 0.083 0.000 0.729 268 K HN 0.745 nan 8.250 nan 0.000 0.446 269 E N 0.078 120.307 120.200 0.048 0.000 2.187 269 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 269 E C 1.552 178.174 176.600 0.036 0.000 1.004 269 E CA 1.782 58.203 56.400 0.036 0.000 0.813 269 E CB 0.087 29.804 29.700 0.030 0.000 0.736 269 E HN 0.262 nan 8.360 nan 0.000 0.468 270 S N -0.498 115.230 115.700 0.045 0.000 2.979 270 S HA 0.052 4.522 4.470 -0.001 0.000 0.243 270 S C 0.452 175.079 174.600 0.045 0.000 1.036 270 S CA -0.285 57.941 58.200 0.044 0.000 0.846 270 S CB 0.411 63.643 63.200 0.053 0.000 0.806 270 S HN 0.022 nan 8.310 nan 0.000 0.568 271 Q N 1.729 121.569 119.800 0.067 0.000 2.344 271 Q HA 0.344 4.683 4.340 -0.001 0.000 0.253 271 Q C -0.165 175.854 176.000 0.032 0.000 1.050 271 Q CA 0.494 56.332 55.803 0.059 0.000 0.912 271 Q CB 0.885 29.715 28.738 0.154 0.000 1.258 271 Q HN 0.567 nan 8.270 nan 0.000 0.443 272 E N 0.205 120.386 120.200 -0.032 0.000 2.641 272 E HA 0.016 4.366 4.350 -0.001 0.000 0.201 272 E C 0.576 177.096 176.600 -0.134 0.000 0.921 272 E CA 0.209 56.594 56.400 -0.025 0.000 1.551 272 E CB 0.764 30.492 29.700 0.046 0.000 1.640 272 E HN 0.387 nan 8.360 nan 0.000 0.906 273 T N 2.272 116.720 114.554 -0.176 0.000 3.077 273 T HA -0.040 4.309 4.350 -0.001 0.000 0.269 273 T C 1.460 175.847 174.700 -0.520 0.000 1.146 273 T CA 0.463 62.379 62.100 -0.307 0.000 1.091 273 T CB 0.066 68.827 68.868 -0.178 0.000 0.892 273 T HN 0.043 nan 8.240 nan 0.000 0.533 274 L N 0.430 121.363 121.223 -0.483 0.000 2.465 274 L HA 0.038 4.377 4.340 -0.001 0.000 0.224 274 L C 1.594 178.159 176.870 -0.508 0.000 1.145 274 L CA 1.733 56.241 54.840 -0.554 0.000 0.834 274 L CB -0.638 40.909 42.059 -0.854 0.000 0.944 274 L HN 0.461 nan 8.230 nan 0.000 0.451 275 H N -1.910 116.958 119.070 -0.337 0.000 2.582 275 H HA 0.028 4.583 4.556 -0.001 0.000 0.269 275 H C 1.886 177.006 175.328 -0.347 0.000 0.962 275 H CA -0.085 55.791 56.048 -0.287 0.000 1.230 275 H CB 0.688 30.351 29.762 -0.166 0.000 1.445 275 H HN -0.010 nan 8.280 nan 0.000 0.528 276 K N 0.889 121.058 120.400 -0.385 0.000 2.063 276 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 276 K C 0.885 177.229 176.600 -0.426 0.000 1.048 276 K CA 1.331 57.328 56.287 -0.484 0.000 0.928 276 K CB -0.268 31.754 32.500 -0.797 0.000 0.713 276 K HN 0.370 nan 8.250 nan 0.000 0.442 277 F N 0.673 120.526 119.950 -0.162 0.000 2.692 277 F HA 0.259 4.785 4.527 -0.002 0.000 0.303 277 F C 0.950 176.597 175.800 -0.255 0.000 1.114 277 F CA -0.813 57.089 58.000 -0.164 0.000 1.361 277 F CB 0.004 38.896 39.000 -0.180 0.000 1.063 277 F HN -0.183 nan 8.300 nan 0.000 0.550 278 A N 0.200 122.839 122.820 -0.303 0.000 2.407 278 A HA 0.461 4.780 4.320 -0.001 0.000 0.248 278 A C 0.755 178.315 177.584 -0.040 0.000 1.082 278 A CA -0.069 51.609 52.037 -0.598 0.000 0.785 278 A CB 0.507 19.246 19.000 -0.434 0.000 1.020 278 A HN 0.275 nan 8.150 nan 0.000 0.489 279 S N 0.972 116.908 115.700 0.393 0.000 2.860 279 S HA 0.170 4.639 4.470 -0.001 0.000 0.181 279 S C 0.620 175.369 174.600 0.248 0.000 0.763 279 S CA 0.205 58.621 58.200 0.360 0.000 0.829 279 S CB -0.221 63.208 63.200 0.382 0.000 0.793 279 S HN 0.708 nan 8.310 nan 0.000 0.614 280 K N 1.656 122.228 120.400 0.287 0.000 2.090 280 K HA 0.441 4.761 4.320 -0.001 0.000 0.250 280 K C -2.649 174.069 176.600 0.197 0.000 1.004 280 K CA -1.774 54.618 56.287 0.176 0.000 0.919 280 K CB -0.126 32.439 32.500 0.110 0.000 1.045 280 K HN 0.060 nan 8.250 nan 0.000 0.471 281 P HA -0.158 nan 4.420 nan 0.000 0.269 281 P C -1.047 176.336 177.300 0.139 0.000 1.185 281 P CA 0.258 63.419 63.100 0.101 0.000 0.769 281 P CB 0.280 32.022 31.700 0.070 0.000 0.809 282 A N 1.925 124.812 122.820 0.112 0.000 2.569 282 A HA 0.166 4.485 4.320 -0.001 0.000 0.288 282 A C 1.220 178.888 177.584 0.140 0.000 1.326 282 A CA 1.043 53.164 52.037 0.140 0.000 0.978 282 A CB -0.897 18.164 19.000 0.102 0.000 1.054 282 A HN 0.502 nan 8.150 nan 0.000 0.558 283 S N 1.610 117.417 115.700 0.179 0.000 3.248 283 S HA 0.243 4.712 4.470 -0.001 0.000 0.173 283 S C 0.652 175.353 174.600 0.168 0.000 0.749 283 S CA 0.159 58.448 58.200 0.149 0.000 0.898 283 S CB 0.333 63.611 63.200 0.131 0.000 1.027 283 S HN 0.636 nan 8.310 nan 0.000 0.781 284 E N 0.199 120.511 120.200 0.187 0.000 3.167 284 E HA 0.290 4.639 4.350 -0.001 0.000 0.210 284 E C -0.268 176.494 176.600 0.271 0.000 1.004 284 E CA -0.174 56.342 56.400 0.193 0.000 1.256 284 E CB 0.489 30.276 29.700 0.145 0.000 1.193 284 E HN 0.531 nan 8.360 nan 0.000 0.448 285 F N 0.224 120.274 119.950 0.167 0.000 2.453 285 F HA 0.133 4.659 4.527 -0.001 0.000 0.284 285 F C 0.505 176.412 175.800 0.179 0.000 1.065 285 F CA 0.281 58.392 58.000 0.185 0.000 1.411 285 F CB 1.114 40.200 39.000 0.144 0.000 1.131 285 F HN -0.187 nan 8.300 nan 0.000 0.582 286 V N 2.301 122.453 119.914 0.398 0.000 2.445 286 V HA 0.286 4.405 4.120 -0.001 0.000 0.283 286 V C -0.616 175.636 176.094 0.263 0.000 1.014 286 V CA -0.727 61.747 62.300 0.290 0.000 0.852 286 V CB 1.384 33.319 31.823 0.187 0.000 1.021 286 V HN 0.082 nan 8.190 nan 0.000 0.435 287 K N 2.851 123.390 120.400 0.232 0.000 2.158 287 K HA 0.630 4.950 4.320 -0.001 0.000 0.243 287 K C 0.810 177.453 176.600 0.070 0.000 1.079 287 K CA -0.935 55.435 56.287 0.139 0.000 0.920 287 K CB 1.710 34.281 32.500 0.118 0.000 1.400 287 K HN 0.309 nan 8.250 nan 0.000 0.561 288 I N 1.663 122.234 120.570 0.001 0.000 3.001 288 I HA -0.098 4.071 4.170 -0.001 0.000 0.268 288 I C 0.667 176.754 176.117 -0.050 0.000 1.267 288 I CA 0.630 61.884 61.300 -0.076 0.000 1.472 288 I CB -0.183 37.777 38.000 -0.066 0.000 1.089 288 I HN 0.218 nan 8.210 nan 0.000 0.468 289 L N 3.558 124.785 121.223 0.006 0.000 3.783 289 L HA -0.134 4.205 4.340 -0.001 0.000 0.267 289 L C 1.327 178.150 176.870 -0.077 0.000 1.502 289 L CA 0.201 55.033 54.840 -0.013 0.000 1.111 289 L CB -0.843 41.240 42.059 0.041 0.000 1.424 289 L HN 0.420 nan 8.230 nan 0.000 0.439 290 D N -0.820 119.517 120.400 -0.104 0.000 2.324 290 D HA -0.058 4.582 4.640 -0.001 0.000 0.235 290 D C -0.046 176.072 176.300 -0.304 0.000 1.095 290 D CA 0.098 54.015 54.000 -0.138 0.000 0.871 290 D CB 0.290 41.036 40.800 -0.090 0.000 0.906 290 D HN 0.289 nan 8.370 nan 0.000 0.522 291 T N 1.250 115.595 114.554 -0.348 0.000 3.337 291 T HA 0.105 4.454 4.350 -0.001 0.000 0.321 291 T C 0.389 174.935 174.700 -0.257 0.000 0.852 291 T CA -0.704 61.134 62.100 -0.437 0.000 1.242 291 T CB -0.099 68.660 68.868 -0.181 0.000 0.979 291 T HN -0.017 nan 8.240 nan 0.000 0.508 292 F N 0.595 120.485 119.950 -0.100 0.000 2.529 292 F HA 0.074 4.601 4.527 -0.001 0.000 0.297 292 F C 1.878 177.719 175.800 0.068 0.000 1.114 292 F CA 0.159 58.079 58.000 -0.133 0.000 1.467 292 F CB -0.682 37.947 39.000 -0.619 0.000 1.096 292 F HN 0.443 nan 8.300 nan 0.000 0.586 293 E N 1.888 122.385 120.200 0.495 0.000 2.268 293 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 293 E C 0.612 177.320 176.600 0.180 0.000 0.995 293 E CA 0.812 57.406 56.400 0.323 0.000 0.836 293 E CB -0.427 29.412 29.700 0.231 0.000 0.763 293 E HN 0.428 nan 8.360 nan 0.000 0.491 294 K N 0.666 121.147 120.400 0.135 0.000 2.449 294 K HA 0.209 4.528 4.320 -0.001 0.000 0.237 294 K C -0.897 175.767 176.600 0.106 0.000 1.265 294 K CA -0.167 56.170 56.287 0.085 0.000 1.193 294 K CB -0.281 32.244 32.500 0.043 0.000 1.515 294 K HN 0.022 nan 8.250 nan 0.000 0.259 295 L N 0.118 121.415 121.223 0.122 0.000 2.781 295 L HA 0.106 4.445 4.340 -0.001 0.000 0.256 295 L C -0.649 176.279 176.870 0.097 0.000 0.930 295 L CA -0.669 54.243 54.840 0.120 0.000 0.967 295 L CB 1.079 43.241 42.059 0.173 0.000 1.551 295 L HN 0.326 nan 8.230 nan 0.000 0.445 296 K N 1.648 122.086 120.400 0.063 0.000 2.774 296 K HA 0.305 4.624 4.320 -0.001 0.000 0.297 296 K C -0.374 176.234 176.600 0.013 0.000 1.044 296 K CA -0.171 56.136 56.287 0.034 0.000 1.011 296 K CB 0.004 32.520 32.500 0.027 0.000 1.214 296 K HN 0.619 nan 8.250 nan 0.000 0.477 297 D N 0.398 120.794 120.400 -0.007 0.000 2.363 297 D HA 0.009 4.648 4.640 -0.001 0.000 0.263 297 D C 0.046 176.336 176.300 -0.015 0.000 1.258 297 D CA 0.130 54.112 54.000 -0.031 0.000 0.907 297 D CB 0.106 40.893 40.800 -0.021 0.000 1.107 297 D HN 0.468 nan 8.370 nan 0.000 0.495 298 L N 4.068 125.265 121.223 -0.044 0.000 2.801 298 L HA 0.034 4.374 4.340 -0.001 0.000 0.250 298 L C 1.456 178.329 176.870 0.006 0.000 1.222 298 L CA -0.503 54.325 54.840 -0.021 0.000 1.054 298 L CB -0.430 41.598 42.059 -0.052 0.000 1.330 298 L HN 0.635 nan 8.230 nan 0.000 0.426 299 c N -0.302 118.317 118.600 0.031 0.000 5.003 299 c HA -0.125 4.445 4.570 -0.001 0.000 0.292 299 c C 2.691 176.839 174.090 0.097 0.000 1.294 299 c CA 1.151 57.536 56.329 0.092 0.000 1.820 299 c CB -0.223 42.343 42.510 0.093 0.000 2.115 299 c HN 0.551 nan 8.230 nan 0.000 0.469 300 T N 0.866 115.462 114.554 0.071 0.000 3.052 300 T HA -0.128 4.221 4.350 -0.001 0.000 0.270 300 T C 1.337 176.072 174.700 0.058 0.000 1.147 300 T CA 1.309 63.445 62.100 0.060 0.000 1.089 300 T CB -0.413 68.481 68.868 0.043 0.000 0.875 300 T HN 0.655 nan 8.240 nan 0.000 0.541 301 E N 0.501 120.735 120.200 0.056 0.000 2.127 301 E HA 0.163 4.512 4.350 -0.001 0.000 0.191 301 E C 1.899 178.537 176.600 0.063 0.000 0.964 301 E CA 0.379 56.812 56.400 0.055 0.000 0.832 301 E CB -0.014 29.714 29.700 0.047 0.000 0.790 301 E HN 0.402 nan 8.360 nan 0.000 0.465 302 L N 1.398 122.654 121.223 0.054 0.000 2.478 302 L HA -0.040 4.300 4.340 -0.001 0.000 0.223 302 L C 0.438 177.391 176.870 0.140 0.000 1.140 302 L CA 0.233 55.102 54.840 0.048 0.000 0.842 302 L CB 0.067 42.107 42.059 -0.032 0.000 0.953 302 L HN -0.018 nan 8.230 nan 0.000 0.452 303 Q N 1.195 121.072 119.800 0.129 0.000 2.534 303 Q HA 0.068 4.407 4.340 -0.001 0.000 0.223 303 Q C 0.570 176.628 176.000 0.097 0.000 1.239 303 Q CA 0.207 56.081 55.803 0.119 0.000 0.936 303 Q CB 0.459 29.246 28.738 0.082 0.000 1.457 303 Q HN 0.152 nan 8.270 nan 0.000 0.547 304 K N 0.691 121.163 120.400 0.120 0.000 2.352 304 K HA 0.068 4.388 4.320 -0.001 0.000 0.194 304 K C 0.702 177.338 176.600 0.060 0.000 1.038 304 K CA 0.260 56.603 56.287 0.093 0.000 1.023 304 K CB 0.993 33.561 32.500 0.114 0.000 0.840 304 K HN 0.279 nan 8.250 nan 0.000 0.519 305 K N 0.740 121.176 120.400 0.060 0.000 3.253 305 K HA 0.140 4.459 4.320 -0.001 0.000 0.171 305 K C -0.843 175.770 176.600 0.022 0.000 1.035 305 K CA 0.060 56.366 56.287 0.032 0.000 1.013 305 K CB 0.510 33.025 32.500 0.025 0.000 0.674 305 K HN -0.167 nan 8.250 nan 0.000 0.407 306 I N 0.000 120.583 120.570 0.021 0.000 2.984 306 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 306 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 306 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494