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 3jvc_1_C DATA FIRST_RESID 135 DATA SEQUENCE FKKIVNNIRL KDTFDFKLAA FPNQNYDQLL PSQIYKNYYQ GIEIQQHKYQ DATA SEQUENCE NELDIKIINF LYPDGDFGSA NKNGTLKLSL MLTDXXXNQV YYKLLEVSGF DATA SEQUENCE KSNPYGVDEN GT 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 135 F HA 0.000 nan 4.527 nan 0.000 0.279 135 F C 0.000 175.745 175.800 -0.092 0.000 0.967 135 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 135 F CB 0.000 38.967 39.000 -0.054 0.000 1.145 136 K N 0.721 121.077 120.400 -0.073 0.000 2.469 136 K HA 0.622 4.942 4.320 0.000 0.000 0.204 136 K C 0.883 177.448 176.600 -0.058 0.000 1.047 136 K CA 1.235 57.481 56.287 -0.068 0.000 1.072 136 K CB -0.198 32.269 32.500 -0.055 0.000 0.863 136 K HN 1.773 nan 8.250 nan 0.000 0.530 137 K N 0.865 121.230 120.400 -0.058 0.000 2.444 137 K HA 0.288 4.608 4.320 0.000 0.000 0.193 137 K C 1.650 178.232 176.600 -0.029 0.000 1.024 137 K CA 0.990 57.256 56.287 -0.035 0.000 1.077 137 K CB -0.738 31.746 32.500 -0.027 0.000 0.833 137 K HN 0.579 nan 8.250 nan 0.000 0.517 138 I N -1.012 119.515 120.570 -0.072 0.000 3.059 138 I HA -0.004 4.166 4.170 0.000 0.000 0.270 138 I C 2.085 178.225 176.117 0.038 0.000 1.238 138 I CA 0.666 61.920 61.300 -0.076 0.000 1.478 138 I CB -0.575 37.201 38.000 -0.372 0.000 1.097 138 I HN 0.050 nan 8.210 nan 0.000 0.455 139 V N -0.495 119.425 119.914 0.011 0.000 2.591 139 V HA -0.003 4.117 4.120 0.000 0.000 0.249 139 V C 1.945 178.071 176.094 0.053 0.000 1.053 139 V CA 1.608 63.930 62.300 0.036 0.000 1.068 139 V CB -1.453 30.371 31.823 0.002 0.000 0.689 139 V HN 0.326 nan 8.190 nan 0.000 0.462 140 N N 1.598 120.321 118.700 0.039 0.000 2.520 140 N HA -0.029 4.711 4.740 0.000 0.000 0.185 140 N C 1.319 176.869 175.510 0.065 0.000 1.068 140 N CA 1.162 54.237 53.050 0.042 0.000 0.911 140 N CB -0.396 38.106 38.487 0.025 0.000 0.961 140 N HN 0.614 nan 8.380 nan 0.000 0.446 141 N N 0.154 118.912 118.700 0.097 0.000 2.214 141 N HA 0.077 4.817 4.740 0.000 0.000 0.214 141 N C -0.632 174.971 175.510 0.154 0.000 1.132 141 N CA -0.053 53.072 53.050 0.125 0.000 0.856 141 N CB 0.892 39.475 38.487 0.161 0.000 1.020 141 N HN 0.118 nan 8.380 nan 0.000 0.509 142 I N 2.468 123.130 120.570 0.154 0.000 2.517 142 I HA 0.130 4.300 4.170 0.000 0.000 0.285 142 I C 0.986 177.208 176.117 0.177 0.000 1.106 142 I CA 0.447 61.862 61.300 0.191 0.000 1.402 142 I CB -0.112 37.990 38.000 0.170 0.000 1.399 142 I HN 0.102 nan 8.210 nan 0.000 0.535 143 R N 5.915 126.524 120.500 0.180 0.000 2.668 143 R HA 0.584 4.924 4.340 0.000 0.000 0.272 143 R C -1.202 175.063 176.300 -0.059 0.000 1.019 143 R CA -0.760 55.388 56.100 0.080 0.000 0.894 143 R CB 1.152 31.473 30.300 0.035 0.000 1.228 143 R HN 0.657 nan 8.270 nan 0.000 0.460 144 L N 3.044 124.160 121.223 -0.177 0.000 2.410 144 L HA 0.220 4.560 4.340 0.000 0.000 0.273 144 L C 0.217 176.917 176.870 -0.284 0.000 1.152 144 L CA 0.623 55.200 54.840 -0.439 0.000 0.855 144 L CB 0.776 42.609 42.059 -0.378 0.000 1.129 144 L HN 1.071 nan 8.230 nan 0.000 0.463 145 K N 1.821 122.062 120.400 -0.266 0.000 3.548 145 K HA -0.225 4.096 4.320 0.000 0.000 0.296 145 K C 0.198 176.810 176.600 0.020 0.000 1.324 145 K CA 1.339 57.597 56.287 -0.048 0.000 0.976 145 K CB -0.829 31.646 32.500 -0.041 0.000 1.294 145 K HN 0.778 nan 8.250 nan 0.000 0.464 146 D N -0.400 120.000 120.400 -0.000 0.000 3.194 146 D HA 0.085 4.725 4.640 0.000 0.000 0.290 146 D C 1.435 177.789 176.300 0.089 0.000 1.280 146 D CA 1.621 55.646 54.000 0.040 0.000 1.058 146 D CB 0.083 40.890 40.800 0.011 0.000 1.241 146 D HN 0.054 nan 8.370 nan 0.000 0.421 147 T N -0.451 114.148 114.554 0.074 0.000 2.896 147 T HA 0.168 4.518 4.350 0.000 0.000 0.263 147 T C 0.306 175.114 174.700 0.179 0.000 1.050 147 T CA 1.034 63.202 62.100 0.113 0.000 1.140 147 T CB -0.002 69.006 68.868 0.233 0.000 0.877 147 T HN 0.322 nan 8.240 nan 0.000 0.457 148 F N -0.768 119.126 119.950 -0.093 0.000 2.741 148 F HA 0.733 5.260 4.527 0.000 0.000 0.311 148 F C -2.318 173.409 175.800 -0.122 0.000 1.149 148 F CA -1.769 56.053 58.000 -0.297 0.000 0.930 148 F CB 1.093 40.008 39.000 -0.143 0.000 1.312 148 F HN -0.293 nan 8.300 nan 0.000 0.450 149 D N 0.946 121.208 120.400 -0.230 0.000 2.601 149 D HA 0.568 5.208 4.640 0.000 0.000 0.230 149 D C -1.484 174.992 176.300 0.294 0.000 1.106 149 D CA -0.003 53.987 54.000 -0.016 0.000 0.873 149 D CB 3.089 43.962 40.800 0.122 0.000 1.515 149 D HN 0.585 nan 8.370 nan 0.000 0.468 150 F N -0.709 119.439 119.950 0.331 0.000 2.664 150 F HA 0.746 5.273 4.527 0.000 0.000 0.329 150 F C -1.319 174.681 175.800 0.334 0.000 1.090 150 F CA -1.010 57.200 58.000 0.351 0.000 0.978 150 F CB 1.666 40.923 39.000 0.429 0.000 1.378 150 F HN 0.175 nan 8.300 nan 0.000 0.495 151 K N 1.295 122.033 120.400 0.564 0.000 2.572 151 K HA 0.569 4.889 4.320 0.000 0.000 0.263 151 K C -2.322 174.538 176.600 0.433 0.000 0.932 151 K CA -0.903 55.601 56.287 0.362 0.000 0.838 151 K CB 1.770 34.337 32.500 0.113 0.000 1.366 151 K HN 0.607 nan 8.250 nan 0.000 0.425 152 L N 1.809 123.284 121.223 0.420 0.000 2.439 152 L HA 0.399 4.739 4.340 0.000 0.000 0.261 152 L C 1.505 178.463 176.870 0.146 0.000 1.153 152 L CA 0.309 55.334 54.840 0.310 0.000 0.808 152 L CB 1.085 43.365 42.059 0.369 0.000 1.126 152 L HN 1.059 nan 8.230 nan 0.000 0.460 153 A N 1.590 124.436 122.820 0.044 0.000 2.067 153 A HA 0.119 4.440 4.320 0.000 0.000 0.217 153 A C 1.914 179.410 177.584 -0.148 0.000 1.156 153 A CA 1.190 53.208 52.037 -0.032 0.000 0.683 153 A CB -0.612 18.360 19.000 -0.047 0.000 0.808 153 A HN 0.783 nan 8.150 nan 0.000 0.455 154 A N -1.654 120.987 122.820 -0.299 0.000 2.208 154 A HA 0.448 4.768 4.320 0.000 0.000 0.209 154 A C 0.253 177.289 177.584 -0.915 0.000 1.161 154 A CA 0.267 51.909 52.037 -0.657 0.000 0.782 154 A CB -0.286 18.151 19.000 -0.939 0.000 0.816 154 A HN 0.436 nan 8.150 nan 0.000 0.477 155 F N -1.418 118.538 119.950 0.010 0.000 2.872 155 F HA 0.307 4.834 4.527 0.000 0.000 0.363 155 F C -2.198 173.610 175.800 0.015 0.000 1.357 155 F CA -1.391 56.618 58.000 0.016 0.000 1.174 155 F CB 1.300 40.318 39.000 0.031 0.000 1.860 155 F HN -0.023 nan 8.300 nan 0.000 0.615 156 P HA -0.073 nan 4.420 nan 0.000 0.216 156 P C -0.087 177.248 177.300 0.057 0.000 1.153 156 P CA 1.318 64.462 63.100 0.073 0.000 0.844 156 P CB 0.192 31.913 31.700 0.036 0.000 0.787 157 N N 0.117 118.855 118.700 0.064 0.000 3.025 157 N HA 0.208 4.948 4.740 0.000 0.000 0.315 157 N C -0.584 174.944 175.510 0.031 0.000 1.511 157 N CA -0.105 52.965 53.050 0.033 0.000 1.097 157 N CB 0.124 38.627 38.487 0.027 0.000 1.395 157 N HN 0.139 nan 8.380 nan 0.000 0.511 158 Q N 0.038 119.847 119.800 0.015 0.000 2.313 158 Q HA 0.250 4.590 4.340 0.000 0.000 0.260 158 Q C -0.978 174.958 176.000 -0.107 0.000 0.972 158 Q CA -0.556 55.233 55.803 -0.023 0.000 0.886 158 Q CB 2.061 30.804 28.738 0.007 0.000 1.373 158 Q HN 0.411 nan 8.270 nan 0.000 0.416 159 N N 0.201 118.809 118.700 -0.153 0.000 2.347 159 N HA 0.121 4.861 4.740 0.000 0.000 0.253 159 N C 0.374 175.755 175.510 -0.215 0.000 1.274 159 N CA -0.231 52.642 53.050 -0.296 0.000 0.941 159 N CB 0.573 38.916 38.487 -0.242 0.000 1.200 159 N HN 0.445 nan 8.380 nan 0.000 0.514 160 Y N 0.767 120.997 120.300 -0.116 0.000 2.097 160 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 160 Y C 2.079 177.991 175.900 0.021 0.000 1.152 160 Y CA 1.491 59.558 58.100 -0.055 0.000 1.136 160 Y CB -0.961 37.299 38.460 -0.335 0.000 0.975 160 Y HN 0.664 nan 8.280 nan 0.000 0.498 161 D N -0.499 119.953 120.400 0.088 0.000 2.389 161 D HA -0.177 4.463 4.640 0.000 0.000 0.221 161 D C 1.247 177.574 176.300 0.046 0.000 0.974 161 D CA 1.174 55.205 54.000 0.051 0.000 0.923 161 D CB -0.478 40.322 40.800 -0.001 0.000 0.892 161 D HN 0.457 nan 8.370 nan 0.000 0.518 162 Q N -0.670 119.144 119.800 0.022 0.000 2.282 162 Q HA 0.322 4.662 4.340 0.000 0.000 0.206 162 Q C -0.335 175.634 176.000 -0.051 0.000 0.878 162 Q CA -0.103 55.691 55.803 -0.016 0.000 0.944 162 Q CB 0.750 29.462 28.738 -0.043 0.000 1.100 162 Q HN 0.350 nan 8.270 nan 0.000 0.509 163 L N 1.103 122.324 121.223 -0.002 0.000 2.349 163 L HA 0.421 4.761 4.340 0.000 0.000 0.278 163 L C -0.684 176.191 176.870 0.008 0.000 0.996 163 L CA -0.575 54.206 54.840 -0.099 0.000 0.825 163 L CB 1.809 43.754 42.059 -0.191 0.000 1.243 163 L HN 0.003 nan 8.230 nan 0.000 0.412 164 L N 4.819 126.023 121.223 -0.032 0.000 2.426 164 L HA 0.165 4.505 4.340 0.000 0.000 0.271 164 L C -1.294 175.566 176.870 -0.017 0.000 1.169 164 L CA -1.399 53.456 54.840 0.025 0.000 0.836 164 L CB 0.977 43.067 42.059 0.051 0.000 1.112 164 L HN 0.376 nan 8.230 nan 0.000 0.465 165 P HA -0.219 nan 4.420 nan 0.000 0.216 165 P C 1.629 179.063 177.300 0.224 0.000 1.150 165 P CA 1.546 64.634 63.100 -0.021 0.000 0.843 165 P CB 0.171 31.921 31.700 0.083 0.000 0.787 166 S N -0.837 115.027 115.700 0.272 0.000 2.370 166 S HA -0.275 4.195 4.470 0.000 0.000 0.226 166 S C 2.013 176.777 174.600 0.273 0.000 1.033 166 S CA 1.279 59.695 58.200 0.359 0.000 1.011 166 S CB -1.314 62.030 63.200 0.241 0.000 0.852 166 S HN 0.229 nan 8.310 nan 0.000 0.457 167 Q N 0.659 120.550 119.800 0.152 0.000 2.046 167 Q HA 0.086 4.427 4.340 0.000 0.000 0.200 167 Q C 2.344 178.462 176.000 0.197 0.000 0.975 167 Q CA 1.670 57.562 55.803 0.149 0.000 0.836 167 Q CB -0.374 28.345 28.738 -0.032 0.000 0.896 167 Q HN 0.614 nan 8.270 nan 0.000 0.428 168 I N -0.433 120.164 120.570 0.044 0.000 2.252 168 I HA -0.272 3.898 4.170 0.000 0.000 0.245 168 I C 2.168 178.335 176.117 0.083 0.000 1.102 168 I CA 1.041 62.320 61.300 -0.034 0.000 1.385 168 I CB -0.238 37.500 38.000 -0.437 0.000 1.064 168 I HN 0.234 nan 8.210 nan 0.000 0.414 169 Y N 2.183 122.493 120.300 0.015 0.000 2.333 169 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 169 Y C 1.841 177.811 175.900 0.118 0.000 1.144 169 Y CA 1.524 59.702 58.100 0.131 0.000 1.228 169 Y CB 0.022 38.378 38.460 -0.172 0.000 0.985 169 Y HN 0.029 nan 8.280 nan 0.000 0.542 170 K N -0.471 120.027 120.400 0.163 0.000 2.440 170 K HA 0.177 4.497 4.320 0.000 0.000 0.206 170 K C 0.089 176.787 176.600 0.164 0.000 1.025 170 K CA 0.123 56.469 56.287 0.099 0.000 1.135 170 K CB 0.323 32.930 32.500 0.178 0.000 0.856 170 K HN 0.307 nan 8.250 nan 0.000 0.502 171 N N -0.108 118.637 118.700 0.076 0.000 1.986 171 N HA -0.009 4.731 4.740 0.000 0.000 0.227 171 N C 0.685 176.049 175.510 -0.243 0.000 1.387 171 N CA 0.107 53.068 53.050 -0.149 0.000 0.810 171 N CB 0.527 38.999 38.487 -0.025 0.000 1.140 171 N HN 0.247 nan 8.380 nan 0.000 0.504 172 Y N 0.434 120.695 120.300 -0.065 0.000 2.583 172 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 172 Y C 1.993 177.876 175.900 -0.028 0.000 1.157 172 Y CA 0.166 58.269 58.100 0.005 0.000 1.315 172 Y CB -1.049 37.536 38.460 0.209 0.000 1.021 172 Y HN 0.048 nan 8.280 nan 0.000 0.536 173 Y N 0.095 120.252 120.300 -0.238 0.000 2.574 173 Y HA 0.041 4.591 4.550 0.000 0.000 0.294 173 Y C 1.599 177.459 175.900 -0.065 0.000 1.142 173 Y CA 0.702 58.687 58.100 -0.192 0.000 1.314 173 Y CB -0.798 37.489 38.460 -0.289 0.000 0.991 173 Y HN 0.227 nan 8.280 nan 0.000 0.555 174 Q N 0.975 120.419 119.800 -0.593 0.000 2.424 174 Q HA 0.330 4.670 4.340 0.000 0.000 0.204 174 Q C 0.394 176.314 176.000 -0.133 0.000 0.933 174 Q CA 0.498 56.066 55.803 -0.392 0.000 0.929 174 Q CB 0.501 28.910 28.738 -0.550 0.000 1.037 174 Q HN 0.669 nan 8.270 nan 0.000 0.511 175 G N 0.651 109.427 108.800 -0.040 0.000 2.379 175 G HA2 0.059 4.019 3.960 0.000 0.000 0.609 175 G HA3 0.059 4.019 3.960 0.000 0.000 0.609 175 G C -1.415 173.554 174.900 0.114 0.000 1.484 175 G CA -1.062 44.066 45.100 0.045 0.000 0.921 175 G HN 0.077 nan 8.290 nan 0.000 0.658 176 I N 0.830 121.483 120.570 0.139 0.000 2.498 176 I HA 0.436 4.606 4.170 0.000 0.000 0.290 176 I C -0.351 175.870 176.117 0.174 0.000 1.032 176 I CA -0.882 60.534 61.300 0.193 0.000 1.073 176 I CB 2.280 40.376 38.000 0.160 0.000 1.251 176 I HN 0.351 nan 8.210 nan 0.000 0.426 177 E N 6.107 126.451 120.200 0.239 0.000 2.134 177 E HA 0.449 4.799 4.350 0.000 0.000 0.278 177 E C -0.903 175.858 176.600 0.270 0.000 0.959 177 E CA -0.673 55.851 56.400 0.206 0.000 0.783 177 E CB 2.468 32.277 29.700 0.181 0.000 1.095 177 E HN 0.325 nan 8.360 nan 0.000 0.399 178 I N 2.900 123.588 120.570 0.198 0.000 2.354 178 I HA 0.169 4.339 4.170 0.000 0.000 0.292 178 I C 0.173 176.390 176.117 0.166 0.000 0.989 178 I CA -0.376 61.058 61.300 0.223 0.000 1.188 178 I CB 1.395 39.462 38.000 0.113 0.000 1.342 178 I HN 0.324 nan 8.210 nan 0.000 0.457 179 Q N 5.725 125.633 119.800 0.179 0.000 2.523 179 Q HA 0.277 4.617 4.340 0.000 0.000 0.251 179 Q C -0.463 175.491 176.000 -0.077 0.000 1.033 179 Q CA -0.411 55.439 55.803 0.078 0.000 0.746 179 Q CB 2.074 30.879 28.738 0.111 0.000 1.189 179 Q HN 0.504 nan 8.270 nan 0.000 0.508 180 Q N 2.267 122.060 119.800 -0.013 0.000 2.296 180 Q HA 0.033 4.373 4.340 0.000 0.000 0.262 180 Q C 0.152 176.140 176.000 -0.020 0.000 0.981 180 Q CA 0.115 55.895 55.803 -0.037 0.000 0.905 180 Q CB 0.622 29.365 28.738 0.009 0.000 1.186 180 Q HN 0.581 nan 8.270 nan 0.000 0.399 181 H N 2.904 122.023 119.070 0.081 0.000 2.316 181 H HA 0.194 4.750 4.556 0.000 0.000 0.314 181 H C -0.121 175.183 175.328 -0.040 0.000 1.057 181 H CA 0.685 56.742 56.048 0.015 0.000 1.402 181 H CB 0.265 30.024 29.762 -0.004 0.000 1.443 181 H HN 0.448 nan 8.280 nan 0.000 0.559 182 K N 0.584 120.979 120.400 -0.008 0.000 2.123 182 K HA 0.172 4.492 4.320 0.000 0.000 0.248 182 K C -0.566 175.929 176.600 -0.175 0.000 0.969 182 K CA -0.764 55.382 56.287 -0.236 0.000 0.882 182 K CB 1.431 33.542 32.500 -0.649 0.000 1.080 182 K HN 0.061 nan 8.250 nan 0.000 0.441 183 Y N -0.623 119.710 120.300 0.055 0.000 4.604 183 Y HA -0.273 4.277 4.550 0.000 0.000 0.230 183 Y C 1.236 177.148 175.900 0.021 0.000 1.066 183 Y CA 1.034 59.153 58.100 0.032 0.000 1.990 183 Y CB -3.080 35.394 38.460 0.024 0.000 1.619 183 Y HN 0.711 nan 8.280 nan 0.000 0.649 184 Q N -0.391 119.495 119.800 0.144 0.000 2.541 184 Q HA -0.071 4.269 4.340 0.000 0.000 0.215 184 Q C 1.060 177.102 176.000 0.070 0.000 0.977 184 Q CA 1.409 57.264 55.803 0.088 0.000 0.934 184 Q CB -0.071 28.707 28.738 0.066 0.000 0.988 184 Q HN 0.550 nan 8.270 nan 0.000 0.521 185 N N 1.270 120.019 118.700 0.082 0.000 2.432 185 N HA -0.015 4.725 4.740 0.000 0.000 0.174 185 N C 0.580 176.114 175.510 0.039 0.000 1.037 185 N CA 0.839 53.921 53.050 0.053 0.000 0.892 185 N CB 0.378 38.896 38.487 0.053 0.000 1.049 185 N HN 0.474 nan 8.380 nan 0.000 0.442 186 E N -0.109 120.122 120.200 0.051 0.000 2.498 186 E HA 0.227 4.577 4.350 0.000 0.000 0.203 186 E C -0.373 176.233 176.600 0.010 0.000 1.013 186 E CA -0.061 56.347 56.400 0.014 0.000 0.927 186 E CB 1.021 30.709 29.700 -0.020 0.000 1.012 186 E HN 0.018 nan 8.360 nan 0.000 0.482 187 L N 0.691 121.941 121.223 0.045 0.000 2.465 187 L HA 0.440 4.780 4.340 0.000 0.000 0.257 187 L C -2.187 174.690 176.870 0.011 0.000 0.988 187 L CA -0.693 54.165 54.840 0.030 0.000 0.827 187 L CB 2.564 44.674 42.059 0.085 0.000 1.397 187 L HN -0.159 nan 8.230 nan 0.000 0.410 188 D N 2.613 122.993 120.400 -0.032 0.000 2.788 188 D HA 0.545 5.185 4.640 0.000 0.000 0.247 188 D C -1.365 174.866 176.300 -0.116 0.000 1.236 188 D CA -0.156 53.808 54.000 -0.060 0.000 0.898 188 D CB 1.221 41.987 40.800 -0.057 0.000 1.401 188 D HN 0.456 nan 8.370 nan 0.000 0.549 189 I N 2.751 123.220 120.570 -0.169 0.000 2.525 189 I HA 0.502 4.672 4.170 0.000 0.000 0.301 189 I C -0.226 175.723 176.117 -0.280 0.000 0.992 189 I CA -0.955 60.165 61.300 -0.300 0.000 1.162 189 I CB 1.738 39.409 38.000 -0.548 0.000 1.332 189 I HN 0.213 nan 8.210 nan 0.000 0.458 190 K N 5.125 125.350 120.400 -0.292 0.000 2.525 190 K HA 0.574 4.894 4.320 0.000 0.000 0.254 190 K C -1.415 175.036 176.600 -0.249 0.000 0.934 190 K CA -0.295 55.862 56.287 -0.217 0.000 0.802 190 K CB 1.906 34.320 32.500 -0.144 0.000 1.295 190 K HN 0.426 nan 8.250 nan 0.000 0.433 191 I N 6.492 126.909 120.570 -0.256 0.000 2.307 191 I HA 0.275 4.445 4.170 0.000 0.000 0.289 191 I C 1.234 177.145 176.117 -0.344 0.000 1.021 191 I CA -0.386 60.680 61.300 -0.389 0.000 1.224 191 I CB 0.929 38.584 38.000 -0.575 0.000 1.376 191 I HN 0.688 nan 8.210 nan 0.000 0.470 192 I N 2.691 123.085 120.570 -0.292 0.000 2.927 192 I HA 0.285 4.455 4.170 0.000 0.000 0.268 192 I C 0.131 176.108 176.117 -0.233 0.000 1.153 192 I CA 0.404 61.599 61.300 -0.174 0.000 1.459 192 I CB 0.183 38.149 38.000 -0.057 0.000 1.149 192 I HN 0.496 nan 8.210 nan 0.000 0.443 193 N N -0.552 117.898 118.700 -0.418 0.000 2.610 193 N HA 0.592 5.332 4.740 0.000 0.000 0.264 193 N C -1.770 173.286 175.510 -0.756 0.000 1.348 193 N CA -0.459 52.306 53.050 -0.475 0.000 0.819 193 N CB 1.847 40.272 38.487 -0.103 0.000 1.521 193 N HN -0.049 nan 8.380 nan 0.000 0.497 194 F N 0.913 120.527 119.950 -0.559 0.000 2.529 194 F HA 0.602 5.129 4.527 0.000 0.000 0.320 194 F C -0.653 175.180 175.800 0.055 0.000 1.118 194 F CA -0.565 57.255 58.000 -0.299 0.000 0.915 194 F CB 1.190 39.944 39.000 -0.410 0.000 1.161 194 F HN 0.106 nan 8.300 nan 0.000 0.445 195 L N 2.226 123.580 121.223 0.217 0.000 2.279 195 L HA 0.535 4.875 4.340 0.000 0.000 0.262 195 L C -1.366 175.521 176.870 0.028 0.000 1.019 195 L CA -1.241 53.676 54.840 0.129 0.000 0.823 195 L CB 1.663 43.788 42.059 0.111 0.000 1.358 195 L HN 0.339 nan 8.230 nan 0.000 0.432 196 Y N 0.623 120.928 120.300 0.008 0.000 2.326 196 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 196 Y C -1.604 174.307 175.900 0.019 0.000 1.023 196 Y CA -2.372 55.711 58.100 -0.028 0.000 1.143 196 Y CB 0.592 38.986 38.460 -0.111 0.000 1.183 196 Y HN 0.369 nan 8.280 nan 0.000 0.485 197 P HA -0.229 nan 4.420 nan 0.000 0.219 197 P C 0.426 177.786 177.300 0.100 0.000 1.158 197 P CA 1.996 65.174 63.100 0.129 0.000 0.895 197 P CB 0.406 32.173 31.700 0.111 0.000 0.792 198 D N -3.638 116.816 120.400 0.089 0.000 2.433 198 D HA 0.215 4.855 4.640 0.000 0.000 0.211 198 D C 1.533 177.872 176.300 0.066 0.000 1.114 198 D CA 0.856 54.891 54.000 0.058 0.000 0.837 198 D CB 0.841 41.656 40.800 0.024 0.000 0.984 198 D HN 0.212 nan 8.370 nan 0.000 0.505 199 G N 1.683 110.551 108.800 0.114 0.000 2.397 199 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 199 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 199 G C 0.040 175.029 174.900 0.148 0.000 1.077 199 G CA 0.105 45.283 45.100 0.131 0.000 0.649 199 G HN 0.395 nan 8.290 nan 0.000 0.511 200 D N 1.123 121.536 120.400 0.022 0.000 2.217 200 D HA 0.538 5.178 4.640 0.000 0.000 0.248 200 D C 1.502 177.551 176.300 -0.419 0.000 1.008 200 D CA -0.362 53.588 54.000 -0.083 0.000 0.914 200 D CB 1.159 41.892 40.800 -0.111 0.000 1.182 200 D HN 0.455 nan 8.370 nan 0.000 0.451 201 F N 0.331 119.785 119.950 -0.826 0.000 2.325 201 F HA 0.222 4.750 4.527 0.000 0.000 0.299 201 F C 2.081 177.599 175.800 -0.470 0.000 1.090 201 F CA 0.447 57.786 58.000 -1.101 0.000 1.392 201 F CB -1.196 37.284 39.000 -0.867 0.000 1.053 201 F HN 0.419 nan 8.300 nan 0.000 0.521 202 G N 0.511 108.701 108.800 -1.016 0.000 2.491 202 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 202 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 202 G C 1.784 176.480 174.900 -0.340 0.000 1.180 202 G CA 1.393 46.080 45.100 -0.688 0.000 0.774 202 G HN 0.454 nan 8.290 nan 0.000 0.562 203 S N 0.967 116.505 115.700 -0.271 0.000 2.356 203 S HA 0.011 4.482 4.470 0.000 0.000 0.223 203 S C 2.824 177.361 174.600 -0.105 0.000 1.032 203 S CA 1.259 59.370 58.200 -0.148 0.000 1.005 203 S CB -0.474 62.665 63.200 -0.100 0.000 0.867 203 S HN 0.630 nan 8.310 nan 0.000 0.449 204 A N 2.521 125.262 122.820 -0.131 0.000 1.883 204 A HA -0.177 4.143 4.320 0.000 0.000 0.217 204 A C 1.852 179.433 177.584 -0.005 0.000 1.186 204 A CA 1.934 53.952 52.037 -0.033 0.000 0.624 204 A CB -0.829 18.162 19.000 -0.015 0.000 0.822 204 A HN 0.468 nan 8.150 nan 0.000 0.444 205 N N -0.782 117.890 118.700 -0.047 0.000 2.459 205 N HA -0.055 4.685 4.740 0.000 0.000 0.181 205 N C 1.489 176.996 175.510 -0.006 0.000 1.046 205 N CA 1.250 54.303 53.050 0.005 0.000 0.904 205 N CB -0.197 38.302 38.487 0.019 0.000 0.964 205 N HN 0.564 nan 8.380 nan 0.000 0.444 206 K N 0.100 120.473 120.400 -0.044 0.000 2.228 206 K HA 0.178 4.499 4.320 0.000 0.000 0.202 206 K C 0.544 177.132 176.600 -0.021 0.000 1.051 206 K CA 0.752 57.011 56.287 -0.047 0.000 0.960 206 K CB 0.326 32.782 32.500 -0.075 0.000 0.743 206 K HN 0.135 nan 8.250 nan 0.000 0.458 207 N N -0.938 117.764 118.700 0.004 0.000 2.171 207 N HA 0.085 4.825 4.740 0.000 0.000 0.212 207 N C 0.051 175.606 175.510 0.075 0.000 1.184 207 N CA 0.750 53.818 53.050 0.029 0.000 0.888 207 N CB 1.462 39.967 38.487 0.030 0.000 1.038 207 N HN 0.214 nan 8.380 nan 0.000 0.517 208 G N 1.581 110.441 108.800 0.100 0.000 2.323 208 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 208 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 208 G C -0.068 175.015 174.900 0.305 0.000 1.040 208 G CA 1.257 46.471 45.100 0.189 0.000 0.942 208 G HN 0.428 nan 8.290 nan 0.000 0.506 209 T N -0.628 114.075 114.554 0.249 0.000 2.886 209 T HA 0.701 5.051 4.350 0.000 0.000 0.292 209 T C -0.285 174.562 174.700 0.245 0.000 1.012 209 T CA -0.702 61.583 62.100 0.308 0.000 0.982 209 T CB 1.188 70.170 68.868 0.190 0.000 1.018 209 T HN 0.470 nan 8.240 nan 0.000 0.451 210 L N 3.087 124.482 121.223 0.287 0.000 2.354 210 L HA 0.645 4.985 4.340 0.000 0.000 0.264 210 L C -0.478 176.539 176.870 0.245 0.000 1.008 210 L CA -1.208 53.751 54.840 0.199 0.000 0.819 210 L CB 2.386 44.453 42.059 0.013 0.000 1.339 210 L HN 0.512 nan 8.230 nan 0.000 0.420 211 K N 1.747 122.269 120.400 0.203 0.000 2.211 211 K HA 0.508 4.828 4.320 0.000 0.000 0.275 211 K C -1.285 175.393 176.600 0.128 0.000 1.024 211 K CA -0.408 55.972 56.287 0.155 0.000 0.887 211 K CB 0.848 33.419 32.500 0.117 0.000 1.084 211 K HN 0.249 nan 8.250 nan 0.000 0.463 212 L N 3.166 124.437 121.223 0.081 0.000 2.257 212 L HA 0.285 4.625 4.340 0.000 0.000 0.290 212 L C -0.157 176.633 176.870 -0.133 0.000 1.044 212 L CA 0.173 54.954 54.840 -0.098 0.000 0.810 212 L CB 1.391 43.431 42.059 -0.031 0.000 1.193 212 L HN 0.544 nan 8.230 nan 0.000 0.425 213 S N 4.961 120.522 115.700 -0.232 0.000 2.448 213 S HA 0.628 5.098 4.470 0.000 0.000 0.279 213 S C -0.270 174.233 174.600 -0.163 0.000 1.195 213 S CA -0.449 57.672 58.200 -0.133 0.000 1.051 213 S CB -0.107 63.021 63.200 -0.119 0.000 0.948 213 S HN 0.446 nan 8.310 nan 0.000 0.493 214 L N 4.662 125.843 121.223 -0.069 0.000 2.313 214 L HA 0.681 5.021 4.340 0.000 0.000 0.268 214 L C -0.057 176.781 176.870 -0.054 0.000 1.010 214 L CA -0.759 54.017 54.840 -0.107 0.000 0.814 214 L CB 1.872 43.852 42.059 -0.132 0.000 1.304 214 L HN 0.587 nan 8.230 nan 0.000 0.441 215 M N 2.837 122.338 119.600 -0.166 0.000 2.204 215 M HA 0.545 5.025 4.480 0.000 0.000 0.293 215 M C -1.954 174.162 176.300 -0.306 0.000 0.994 215 M CA -0.422 54.676 55.300 -0.338 0.000 0.925 215 M CB 1.493 33.968 32.600 -0.208 0.000 1.577 215 M HN 0.436 nan 8.290 nan 0.000 0.439 216 L N 4.397 125.420 121.223 -0.334 0.000 2.346 216 L HA 0.735 5.075 4.340 0.000 0.000 0.276 216 L C -0.448 176.309 176.870 -0.189 0.000 1.006 216 L CA -0.645 54.068 54.840 -0.211 0.000 0.817 216 L CB 2.117 44.091 42.059 -0.142 0.000 1.272 216 L HN 0.664 nan 8.230 nan 0.000 0.421 217 T N -0.598 113.876 114.554 -0.133 0.000 2.930 217 T HA 0.581 4.931 4.350 0.000 0.000 0.290 217 T C -0.841 173.821 174.700 -0.064 0.000 1.052 217 T CA -0.586 61.453 62.100 -0.101 0.000 1.017 217 T CB 2.143 70.955 68.868 -0.092 0.000 1.137 217 T HN 0.691 nan 8.240 nan 0.000 0.511 223 Q N 0.176 119.964 119.800 -0.020 0.000 2.829 223 Q HA 0.783 5.123 4.340 0.000 0.000 0.296 223 Q C -2.440 173.532 176.000 -0.047 0.000 0.893 223 Q CA -0.409 55.385 55.803 -0.015 0.000 0.772 223 Q CB 1.992 30.742 28.738 0.020 0.000 1.489 223 Q HN 1.084 nan 8.270 nan 0.000 0.420 224 V N 1.981 121.851 119.914 -0.073 0.000 2.817 224 V HA 0.666 4.786 4.120 0.000 0.000 0.303 224 V C -1.653 174.269 176.094 -0.286 0.000 1.151 224 V CA -0.527 61.666 62.300 -0.179 0.000 0.929 224 V CB 1.865 33.555 31.823 -0.222 0.000 1.030 224 V HN 0.779 nan 8.190 nan 0.000 0.427 225 Y N 2.708 122.806 120.300 -0.338 0.000 2.655 225 Y HA 0.724 5.274 4.550 0.000 0.000 0.336 225 Y C -1.210 174.342 175.900 -0.580 0.000 1.154 225 Y CA -1.093 56.813 58.100 -0.323 0.000 1.055 225 Y CB 2.354 40.756 38.460 -0.097 0.000 1.295 225 Y HN 0.567 nan 8.280 nan 0.000 0.465 226 Y N 1.575 122.031 120.300 0.260 0.000 2.335 226 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 226 Y C -0.217 175.746 175.900 0.105 0.000 0.977 226 Y CA -1.068 57.098 58.100 0.110 0.000 1.114 226 Y CB 1.657 40.146 38.460 0.048 0.000 1.182 226 Y HN 0.177 nan 8.280 nan 0.000 0.463 227 K N 3.874 124.352 120.400 0.129 0.000 2.378 227 K HA 0.522 4.842 4.320 0.000 0.000 0.252 227 K C -1.610 175.028 176.600 0.062 0.000 0.931 227 K CA -0.663 55.673 56.287 0.083 0.000 0.794 227 K CB 1.375 33.899 32.500 0.041 0.000 1.181 227 K HN 0.748 nan 8.250 nan 0.000 0.425 228 L N 5.385 126.645 121.223 0.061 0.000 2.268 228 L HA 0.274 4.614 4.340 0.000 0.000 0.289 228 L C -0.543 176.361 176.870 0.057 0.000 1.064 228 L CA -0.847 54.023 54.840 0.049 0.000 0.824 228 L CB 0.745 42.835 42.059 0.051 0.000 1.202 228 L HN 0.447 nan 8.230 nan 0.000 0.433 229 L N 4.879 126.140 121.223 0.063 0.000 2.262 229 L HA 0.289 4.629 4.340 0.000 0.000 0.288 229 L C 0.121 177.058 176.870 0.112 0.000 1.035 229 L CA 0.047 54.942 54.840 0.092 0.000 0.820 229 L CB 1.313 43.448 42.059 0.126 0.000 1.204 229 L HN 0.478 nan 8.230 nan 0.000 0.424 230 E N 4.537 124.800 120.200 0.104 0.000 2.152 230 E HA 0.458 4.808 4.350 0.000 0.000 0.285 230 E C -1.022 175.656 176.600 0.131 0.000 1.043 230 E CA -0.528 55.947 56.400 0.125 0.000 0.839 230 E CB 0.961 30.722 29.700 0.101 0.000 1.069 230 E HN 0.549 nan 8.360 nan 0.000 0.399 231 V N 1.800 121.827 119.914 0.188 0.000 2.864 231 V HA 0.784 4.904 4.120 0.000 0.000 0.314 231 V C -0.263 175.942 176.094 0.184 0.000 1.073 231 V CA -0.466 61.917 62.300 0.139 0.000 0.956 231 V CB 1.654 33.542 31.823 0.108 0.000 1.023 231 V HN 0.697 nan 8.190 nan 0.000 0.435 232 S N 1.292 117.013 115.700 0.035 0.000 2.806 232 S HA 0.951 5.421 4.470 0.000 0.000 0.315 232 S C 0.804 175.305 174.600 -0.165 0.000 1.127 232 S CA -0.177 58.051 58.200 0.047 0.000 0.918 232 S CB 1.212 64.440 63.200 0.046 0.000 1.240 232 S HN 2.749 nan 8.310 nan 0.000 0.552 233 G N -0.807 107.935 108.800 -0.097 0.000 2.159 233 G HA2 -0.154 3.806 3.960 0.000 0.000 0.227 233 G HA3 -0.154 3.806 3.960 0.000 0.000 0.227 233 G C -0.223 174.557 174.900 -0.200 0.000 0.986 233 G CA -0.198 44.799 45.100 -0.171 0.000 0.651 233 G HN 0.512 nan 8.290 nan 0.000 0.523 234 F N 0.658 120.625 119.950 0.028 0.000 2.352 234 F HA 0.582 5.109 4.527 0.000 0.000 0.304 234 F C 1.175 176.992 175.800 0.027 0.000 1.215 234 F CA -0.040 57.985 58.000 0.043 0.000 1.121 234 F CB 0.481 39.513 39.000 0.053 0.000 1.329 234 F HN 0.055 nan 8.300 nan 0.000 0.528 235 K N 0.499 121.047 120.400 0.247 0.000 2.355 235 K HA 0.350 4.670 4.320 0.000 0.000 0.270 235 K C -0.805 175.864 176.600 0.115 0.000 1.003 235 K CA -0.006 56.355 56.287 0.124 0.000 0.957 235 K CB 0.384 32.932 32.500 0.080 0.000 0.939 235 K HN 0.765 nan 8.250 nan 0.000 0.482 236 S N 1.761 117.504 115.700 0.072 0.000 2.638 236 S HA 0.519 4.989 4.470 0.000 0.000 0.274 236 S C -1.528 173.093 174.600 0.035 0.000 1.157 236 S CA -1.215 57.018 58.200 0.055 0.000 0.826 236 S CB 1.274 64.501 63.200 0.045 0.000 1.139 236 S HN 0.865 nan 8.310 nan 0.000 0.474 237 N N -1.585 117.128 118.700 0.021 0.000 2.371 237 N HA 0.517 5.258 4.740 0.000 0.000 0.280 237 N C -2.963 172.507 175.510 -0.068 0.000 1.084 237 N CA -1.624 51.433 53.050 0.011 0.000 0.892 237 N CB 1.430 39.974 38.487 0.095 0.000 1.653 237 N HN 0.216 nan 8.380 nan 0.000 0.480 238 P HA -0.204 nan 4.420 nan 0.000 0.218 238 P C 0.295 177.350 177.300 -0.409 0.000 1.150 238 P CA 1.564 64.438 63.100 -0.375 0.000 0.841 238 P CB -0.052 31.294 31.700 -0.589 0.000 0.784 239 Y N -2.220 118.062 120.300 -0.030 0.000 2.153 239 Y HA 0.187 4.737 4.550 0.000 0.000 0.289 239 Y C 2.395 178.247 175.900 -0.080 0.000 1.119 239 Y CA 1.521 59.594 58.100 -0.045 0.000 1.116 239 Y CB -0.943 37.498 38.460 -0.031 0.000 1.004 239 Y HN 0.046 nan 8.280 nan 0.000 0.501 240 G N -0.966 107.881 108.800 0.078 0.000 2.367 240 G HA2 -0.222 3.738 3.960 0.000 0.000 0.181 240 G HA3 -0.222 3.738 3.960 0.000 0.000 0.181 240 G C 0.205 175.086 174.900 -0.031 0.000 1.000 240 G CA -0.104 44.961 45.100 -0.058 0.000 0.693 240 G HN 0.333 nan 8.290 nan 0.000 0.480 241 V N 1.946 121.907 119.914 0.079 0.000 3.524 241 V HA 0.445 4.565 4.120 0.000 0.000 0.303 241 V C 0.957 177.146 176.094 0.158 0.000 1.130 241 V CA 1.475 63.844 62.300 0.115 0.000 1.225 241 V CB 0.891 32.765 31.823 0.085 0.000 1.056 241 V HN 0.716 nan 8.190 nan 0.000 0.495 242 D N 1.316 121.826 120.400 0.183 0.000 2.570 242 D HA 0.267 4.907 4.640 0.000 0.000 0.266 242 D C 0.893 177.257 176.300 0.107 0.000 1.182 242 D CA 0.159 54.256 54.000 0.162 0.000 1.088 242 D CB 0.048 40.950 40.800 0.170 0.000 1.186 242 D HN 0.544 nan 8.370 nan 0.000 0.618 243 E N -0.079 120.177 120.200 0.092 0.000 2.285 243 E HA -0.129 4.221 4.350 0.000 0.000 0.194 243 E C 0.581 177.219 176.600 0.064 0.000 0.997 243 E CA 0.798 57.242 56.400 0.074 0.000 0.845 243 E CB -0.746 29.000 29.700 0.076 0.000 0.782 243 E HN 0.549 nan 8.360 nan 0.000 0.491 244 N N 0.508 119.247 118.700 0.066 0.000 2.398 244 N HA 0.120 4.860 4.740 0.000 0.000 0.188 244 N C 0.608 176.144 175.510 0.043 0.000 1.122 244 N CA 0.314 53.395 53.050 0.051 0.000 0.866 244 N CB 0.571 39.087 38.487 0.047 0.000 0.970 244 N HN 0.367 nan 8.380 nan 0.000 0.462 245 G N 0.717 109.547 108.800 0.050 0.000 2.137 245 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 245 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 245 G C 0.287 175.212 174.900 0.041 0.000 1.002 245 G CA 0.264 45.382 45.100 0.031 0.000 0.702 245 G HN 0.258 nan 8.290 nan 0.000 0.515 246 T N 0.000 114.604 114.554 0.083 0.000 3.816 246 T HA 0.000 4.350 4.350 0.000 0.000 0.228 246 T CA 0.000 62.168 62.100 0.113 0.000 1.349 246 T CB 0.000 68.943 68.868 0.125 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658