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 3cyq_1_J DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNPH 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.761 174.900 -0.231 0.000 0.946 119 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 120 I N 2.063 122.434 120.570 -0.333 0.000 2.517 120 I HA 0.164 4.334 4.170 0.000 0.000 0.285 120 I C -0.081 175.896 176.117 -0.234 0.000 1.106 120 I CA -0.123 60.908 61.300 -0.450 0.000 1.402 120 I CB 0.656 38.344 38.000 -0.520 0.000 1.399 120 I HN 0.219 nan 8.210 nan 0.000 0.535 121 D N 8.522 128.829 120.400 -0.154 0.000 2.339 121 D HA 0.285 4.925 4.640 0.000 0.000 0.245 121 D C -2.156 174.059 176.300 -0.140 0.000 1.115 121 D CA -1.100 52.819 54.000 -0.135 0.000 0.917 121 D CB 0.377 41.070 40.800 -0.179 0.000 1.192 121 D HN 0.226 nan 8.370 nan 0.000 0.428 122 P HA 0.241 nan 4.420 nan 0.000 0.279 122 P C -0.517 176.701 177.300 -0.137 0.000 1.252 122 P CA -0.575 62.392 63.100 -0.222 0.000 0.811 122 P CB 0.337 31.988 31.700 -0.081 0.000 1.035 123 F N 0.022 120.060 119.950 0.145 0.000 2.502 123 F HA 0.215 4.742 4.527 0.000 0.000 0.371 123 F C 1.200 176.975 175.800 -0.041 0.000 1.083 123 F CA 0.353 58.381 58.000 0.046 0.000 1.174 123 F CB -0.619 38.375 39.000 -0.009 0.000 1.096 123 F HN 0.040 nan 8.300 nan 0.000 0.545 124 T N 4.196 118.774 114.554 0.041 0.000 2.895 124 T HA 0.577 4.927 4.350 0.000 0.000 0.283 124 T C -0.623 173.984 174.700 -0.155 0.000 1.014 124 T CA -0.476 61.650 62.100 0.043 0.000 1.037 124 T CB 0.808 69.707 68.868 0.051 0.000 1.006 124 T HN 0.147 nan 8.240 nan 0.000 0.468 125 F N 1.189 121.205 119.950 0.109 0.000 2.443 125 F HA 0.373 4.900 4.527 -0.000 0.000 0.335 125 F C 1.583 177.425 175.800 0.071 0.000 1.104 125 F CA -0.926 57.129 58.000 0.090 0.000 1.013 125 F CB 1.248 40.299 39.000 0.085 0.000 1.136 125 F HN 0.583 nan 8.300 nan 0.000 0.470 126 E N 1.623 121.939 120.200 0.192 0.000 2.063 126 E HA -0.270 4.080 4.350 0.000 0.000 0.221 126 E C 0.104 176.785 176.600 0.135 0.000 1.052 126 E CA 2.208 58.687 56.400 0.130 0.000 0.891 126 E CB -0.314 29.453 29.700 0.112 0.000 0.792 126 E HN 0.706 nan 8.360 nan 0.000 0.482 127 N N -1.730 117.060 118.700 0.150 0.000 2.432 127 N HA 0.470 5.210 4.740 0.000 0.000 0.292 127 N C 0.229 175.813 175.510 0.123 0.000 1.193 127 N CA 0.062 53.183 53.050 0.119 0.000 0.878 127 N CB 1.253 39.799 38.487 0.099 0.000 1.252 127 N HN 0.071 nan 8.380 nan 0.000 0.520 128 A N -0.087 122.791 122.820 0.096 0.000 1.986 128 A HA -0.191 4.129 4.320 0.000 0.000 0.220 128 A C 1.732 179.357 177.584 0.070 0.000 1.171 128 A CA 2.389 54.477 52.037 0.085 0.000 0.640 128 A CB -1.386 17.663 19.000 0.080 0.000 0.811 128 A HN 0.920 nan 8.150 nan 0.000 0.451 129 T N -3.312 111.292 114.554 0.084 0.000 3.044 129 T HA 0.336 4.686 4.350 0.000 0.000 0.260 129 T C 0.542 175.333 174.700 0.153 0.000 1.019 129 T CA 0.573 62.734 62.100 0.102 0.000 0.921 129 T CB -0.388 68.556 68.868 0.126 0.000 1.053 129 T HN 0.636 nan 8.240 nan 0.000 0.533 130 S N 1.519 117.290 115.700 0.118 0.000 2.593 130 S HA 0.495 4.965 4.470 0.000 0.000 0.297 130 S C 0.033 174.656 174.600 0.038 0.000 1.112 130 S CA -0.505 57.794 58.200 0.164 0.000 1.043 130 S CB 1.682 64.990 63.200 0.180 0.000 1.054 130 S HN 0.297 nan 8.310 nan 0.000 0.516 131 D N 0.740 121.190 120.400 0.084 0.000 2.388 131 D HA 0.246 4.886 4.640 0.000 0.000 0.221 131 D C 0.518 176.994 176.300 0.293 0.000 1.133 131 D CA -0.360 53.647 54.000 0.011 0.000 0.831 131 D CB -0.254 40.532 40.800 -0.023 0.000 0.962 131 D HN 0.666 nan 8.370 nan 0.000 0.502 132 A N 0.805 123.807 122.820 0.303 0.000 2.450 132 A HA 0.422 4.742 4.320 0.000 0.000 0.255 132 A C 0.232 177.970 177.584 0.257 0.000 1.096 132 A CA -0.316 51.866 52.037 0.242 0.000 0.778 132 A CB 0.004 19.105 19.000 0.169 0.000 1.031 132 A HN 0.366 nan 8.150 nan 0.000 0.494 133 I N 3.922 124.572 120.570 0.135 0.000 2.337 133 I HA 0.121 4.291 4.170 0.000 0.000 0.285 133 I C 0.089 176.202 176.117 -0.007 0.000 1.041 133 I CA -0.671 60.629 61.300 -0.000 0.000 1.199 133 I CB 0.546 38.529 38.000 -0.027 0.000 1.370 133 I HN 0.844 nan 8.210 nan 0.000 0.470 134 N N 4.852 123.543 118.700 -0.016 0.000 2.371 134 N HA 0.000 4.740 4.740 0.000 0.000 0.243 134 N C 0.589 176.097 175.510 -0.002 0.000 1.287 134 N CA -0.193 52.859 53.050 0.004 0.000 0.911 134 N CB 0.602 39.096 38.487 0.011 0.000 1.142 134 N HN 0.378 nan 8.380 nan 0.000 0.451 135 Q N -0.364 119.442 119.800 0.010 0.000 2.197 135 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 135 Q C 0.754 176.762 176.000 0.013 0.000 0.984 135 Q CA 2.033 57.845 55.803 0.014 0.000 0.869 135 Q CB -0.206 28.542 28.738 0.017 0.000 0.906 135 Q HN 0.674 nan 8.270 nan 0.000 0.426 136 D N -0.078 120.329 120.400 0.013 0.000 2.117 136 D HA -0.183 4.457 4.640 0.000 0.000 0.197 136 D C 1.678 178.009 176.300 0.051 0.000 0.987 136 D CA 1.041 55.054 54.000 0.022 0.000 0.829 136 D CB -0.372 40.434 40.800 0.010 0.000 0.961 136 D HN 0.265 nan 8.370 nan 0.000 0.460 137 M N -0.206 119.412 119.600 0.029 0.000 2.117 137 M HA -0.164 4.316 4.480 0.000 0.000 0.262 137 M C 1.865 178.164 176.300 -0.001 0.000 1.065 137 M CA 1.213 56.538 55.300 0.041 0.000 1.114 137 M CB 0.030 32.580 32.600 -0.083 0.000 1.361 137 M HN -0.091 nan 8.290 nan 0.000 0.408 138 M N 0.275 119.857 119.600 -0.031 0.000 2.080 138 M HA -0.216 4.264 4.480 0.000 0.000 0.260 138 M C 2.189 178.431 176.300 -0.098 0.000 1.068 138 M CA 1.777 57.046 55.300 -0.050 0.000 1.109 138 M CB -1.439 31.170 32.600 0.016 0.000 1.342 138 M HN 0.374 nan 8.290 nan 0.000 0.405 139 L N -1.355 119.842 121.223 -0.044 0.000 2.043 139 L HA -0.272 4.068 4.340 0.000 0.000 0.212 139 L C 2.600 179.468 176.870 -0.003 0.000 1.075 139 L CA 1.520 56.327 54.840 -0.055 0.000 0.752 139 L CB -0.868 41.194 42.059 0.006 0.000 0.891 139 L HN 0.214 nan 8.230 nan 0.000 0.432 140 Y N 0.282 120.563 120.300 -0.031 0.000 2.243 140 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 140 Y C 2.323 178.306 175.900 0.138 0.000 1.124 140 Y CA 0.976 59.125 58.100 0.081 0.000 1.159 140 Y CB -0.173 38.386 38.460 0.165 0.000 1.008 140 Y HN 0.009 nan 8.280 nan 0.000 0.527 141 I N 0.358 120.814 120.570 -0.190 0.000 2.264 141 I HA -0.318 3.852 4.170 0.000 0.000 0.248 141 I C 2.511 178.453 176.117 -0.290 0.000 1.111 141 I CA 1.992 63.047 61.300 -0.409 0.000 1.382 141 I CB -0.463 37.173 38.000 -0.607 0.000 1.060 141 I HN 0.322 nan 8.210 nan 0.000 0.418 142 E N 1.378 121.348 120.200 -0.384 0.000 2.077 142 E HA -0.278 4.072 4.350 0.000 0.000 0.193 142 E C 2.389 178.819 176.600 -0.283 0.000 0.989 142 E CA 1.088 57.147 56.400 -0.567 0.000 0.800 142 E CB -0.017 29.110 29.700 -0.956 0.000 0.746 142 E HN 0.340 nan 8.360 nan 0.000 0.452 143 R N 0.250 120.636 120.500 -0.189 0.000 2.096 143 R HA -0.117 4.223 4.340 0.000 0.000 0.235 143 R C 2.215 178.480 176.300 -0.058 0.000 1.127 143 R CA 1.213 57.251 56.100 -0.104 0.000 0.968 143 R CB -0.071 30.207 30.300 -0.036 0.000 0.861 143 R HN 0.228 nan 8.270 nan 0.000 0.440 144 I N 1.048 121.577 120.570 -0.069 0.000 2.315 144 I HA -0.151 4.019 4.170 0.000 0.000 0.248 144 I C 2.484 178.629 176.117 0.047 0.000 1.117 144 I CA 1.292 62.612 61.300 0.034 0.000 1.404 144 I CB -1.481 36.557 38.000 0.065 0.000 1.071 144 I HN 0.257 nan 8.210 nan 0.000 0.419 145 A N 0.824 123.641 122.820 -0.005 0.000 1.877 145 A HA -0.256 4.064 4.320 0.000 0.000 0.216 145 A C 2.469 180.072 177.584 0.032 0.000 1.186 145 A CA 1.883 53.934 52.037 0.023 0.000 0.620 145 A CB -0.597 18.424 19.000 0.035 0.000 0.822 145 A HN 0.349 nan 8.150 nan 0.000 0.443 146 K N -0.537 119.863 120.400 0.000 0.000 2.032 146 K HA -0.149 4.171 4.320 0.000 0.000 0.209 146 K C 1.873 178.491 176.600 0.030 0.000 1.048 146 K CA 1.610 57.901 56.287 0.005 0.000 0.927 146 K CB -0.268 32.214 32.500 -0.029 0.000 0.712 146 K HN 0.387 nan 8.250 nan 0.000 0.441 147 I N 1.499 122.098 120.570 0.049 0.000 2.163 147 I HA -0.291 3.879 4.170 0.000 0.000 0.243 147 I C 2.336 178.522 176.117 0.115 0.000 1.085 147 I CA 1.480 62.835 61.300 0.092 0.000 1.347 147 I CB -0.737 37.364 38.000 0.168 0.000 1.044 147 I HN 0.273 nan 8.210 nan 0.000 0.408 148 I N 0.296 120.943 120.570 0.128 0.000 2.361 148 I HA -0.306 3.864 4.170 0.000 0.000 0.251 148 I C 2.246 178.424 176.117 0.101 0.000 1.133 148 I CA 1.177 62.564 61.300 0.144 0.000 1.413 148 I CB -0.277 37.795 38.000 0.120 0.000 1.073 148 I HN 0.327 nan 8.210 nan 0.000 0.424 149 Q N 0.288 120.132 119.800 0.072 0.000 2.472 149 Q HA -0.082 4.258 4.340 0.000 0.000 0.208 149 Q C 1.577 177.608 176.000 0.051 0.000 0.958 149 Q CA 0.635 56.471 55.803 0.055 0.000 0.932 149 Q CB 0.159 28.923 28.738 0.044 0.000 1.007 149 Q HN 0.455 nan 8.270 nan 0.000 0.508 150 K N -0.233 120.201 120.400 0.056 0.000 2.353 150 K HA 0.175 4.495 4.320 0.000 0.000 0.195 150 K C 0.118 176.750 176.600 0.053 0.000 1.031 150 K CA -0.067 56.249 56.287 0.047 0.000 1.079 150 K CB 0.593 33.116 32.500 0.039 0.000 0.857 150 K HN 0.118 nan 8.250 nan 0.000 0.535 151 L N 2.487 123.755 121.223 0.074 0.000 2.452 151 L HA 0.166 4.506 4.340 0.000 0.000 0.267 151 L C -2.075 174.839 176.870 0.073 0.000 1.188 151 L CA -2.111 52.776 54.840 0.078 0.000 0.821 151 L CB -0.284 41.851 42.059 0.127 0.000 1.102 151 L HN -0.174 nan 8.230 nan 0.000 0.470 152 P HA -0.042 nan 4.420 nan 0.000 0.265 152 P C 0.110 177.464 177.300 0.090 0.000 1.187 152 P CA -0.089 63.051 63.100 0.068 0.000 0.766 152 P CB 0.379 32.115 31.700 0.061 0.000 0.820 153 K N 3.463 123.912 120.400 0.081 0.000 2.113 153 K HA -0.210 4.110 4.320 0.000 0.000 0.208 153 K C 1.289 177.975 176.600 0.143 0.000 1.047 153 K CA 1.521 57.863 56.287 0.092 0.000 0.928 153 K CB -0.310 32.234 32.500 0.073 0.000 0.716 153 K HN 0.284 nan 8.250 nan 0.000 0.446 154 R N 1.098 121.679 120.500 0.135 0.000 2.307 154 R HA 0.103 4.443 4.340 0.000 0.000 0.199 154 R C -0.052 176.376 176.300 0.214 0.000 1.000 154 R CA 0.031 56.223 56.100 0.153 0.000 1.023 154 R CB 0.169 30.519 30.300 0.083 0.000 0.908 154 R HN -0.014 nan 8.270 nan 0.000 0.473 155 V N 1.981 122.033 119.914 0.229 0.000 2.488 155 V HA 0.067 4.187 4.120 0.000 0.000 0.277 155 V C 0.340 176.659 176.094 0.375 0.000 1.046 155 V CA -0.102 62.359 62.300 0.267 0.000 0.986 155 V CB 0.789 32.748 31.823 0.226 0.000 0.989 155 V HN 0.253 nan 8.190 nan 0.000 0.475 156 H N 4.707 123.857 119.070 0.133 0.000 2.595 156 H HA 0.589 5.145 4.556 0.000 0.000 0.346 156 H C -0.933 174.460 175.328 0.109 0.000 1.181 156 H CA -1.046 55.067 56.048 0.109 0.000 1.242 156 H CB 2.387 32.201 29.762 0.087 0.000 1.652 156 H HN 0.342 nan 8.280 nan 0.000 0.548 157 I N 2.063 122.718 120.570 0.142 0.000 2.466 157 I HA 0.105 4.275 4.170 0.000 0.000 0.289 157 I C -0.096 176.070 176.117 0.081 0.000 1.026 157 I CA -0.428 60.893 61.300 0.034 0.000 1.078 157 I CB 1.440 39.424 38.000 -0.027 0.000 1.249 157 I HN 0.559 nan 8.210 nan 0.000 0.429 158 N N 5.672 124.430 118.700 0.096 0.000 2.424 158 N HA 0.429 5.169 4.740 0.000 0.000 0.271 158 N C -1.338 174.259 175.510 0.146 0.000 0.985 158 N CA -0.314 52.811 53.050 0.125 0.000 0.921 158 N CB 2.159 40.717 38.487 0.119 0.000 1.149 158 N HN 0.278 nan 8.380 nan 0.000 0.492 159 V N 4.663 124.684 119.914 0.179 0.000 2.364 159 V HA 0.388 4.508 4.120 0.000 0.000 0.272 159 V C 0.262 176.486 176.094 0.216 0.000 1.036 159 V CA -0.501 61.931 62.300 0.220 0.000 0.880 159 V CB 0.748 32.712 31.823 0.236 0.000 0.991 159 V HN 0.553 nan 8.190 nan 0.000 0.460 160 R N 3.445 124.060 120.500 0.192 0.000 2.387 160 R HA 0.636 4.976 4.340 0.000 0.000 0.314 160 R C 0.207 176.485 176.300 -0.037 0.000 0.958 160 R CA -0.464 55.654 56.100 0.031 0.000 0.846 160 R CB 2.082 32.298 30.300 -0.140 0.000 1.147 160 R HN 0.834 nan 8.270 nan 0.000 0.447 161 G N 2.881 111.587 108.800 -0.156 0.000 2.356 161 G HA2 0.606 4.566 3.960 0.000 0.000 0.322 161 G HA3 0.606 4.566 3.960 0.000 0.000 0.322 161 G C -0.908 173.762 174.900 -0.383 0.000 1.125 161 G CA -0.326 44.718 45.100 -0.094 0.000 0.885 161 G HN 0.354 nan 8.290 nan 0.000 0.467 162 F N 0.042 120.046 119.950 0.090 0.000 2.611 162 F HA 0.760 5.287 4.527 -0.000 0.000 0.324 162 F C 0.623 176.417 175.800 -0.010 0.000 1.061 162 F CA -0.752 57.278 58.000 0.051 0.000 0.954 162 F CB 2.914 41.944 39.000 0.050 0.000 1.301 162 F HN 0.607 nan 8.300 nan 0.000 0.482 163 T N -2.458 112.197 114.554 0.168 0.000 2.896 163 T HA 0.489 4.839 4.350 0.000 0.000 0.297 163 T C -0.852 173.871 174.700 0.039 0.000 1.108 163 T CA -0.936 61.209 62.100 0.076 0.000 1.004 163 T CB 1.890 70.806 68.868 0.080 0.000 1.159 163 T HN 0.582 nan 8.240 nan 0.000 0.499 164 D N 0.654 121.070 120.400 0.028 0.000 2.289 164 D HA 0.145 4.785 4.640 0.000 0.000 0.266 164 D C 0.514 176.740 176.300 -0.123 0.000 1.243 164 D CA 0.012 54.001 54.000 -0.018 0.000 1.019 164 D CB -0.026 40.784 40.800 0.016 0.000 1.126 164 D HN 0.684 nan 8.370 nan 0.000 0.541 165 D N -2.839 117.493 120.400 -0.114 0.000 2.440 165 D HA 0.052 4.692 4.640 0.000 0.000 0.216 165 D C 0.190 176.482 176.300 -0.014 0.000 1.150 165 D CA -0.319 53.560 54.000 -0.202 0.000 0.832 165 D CB -0.852 39.855 40.800 -0.155 0.000 0.992 165 D HN 0.413 nan 8.370 nan 0.000 0.502 166 T N -0.050 114.554 114.554 0.083 0.000 2.928 166 T HA 0.232 4.582 4.350 0.000 0.000 0.305 166 T C -2.084 172.741 174.700 0.209 0.000 1.035 166 T CA -1.217 60.953 62.100 0.117 0.000 1.145 166 T CB 0.748 69.670 68.868 0.091 0.000 0.963 166 T HN -0.081 nan 8.240 nan 0.000 0.545 167 P HA 0.139 nan 4.420 nan 0.000 0.266 167 P C -0.260 177.082 177.300 0.069 0.000 1.195 167 P CA -0.352 62.821 63.100 0.121 0.000 0.768 167 P CB 0.334 32.079 31.700 0.074 0.000 0.838 168 L N 2.830 124.054 121.223 0.002 0.000 2.448 168 L HA 0.189 4.529 4.340 0.000 0.000 0.278 168 L C 0.849 177.724 176.870 0.007 0.000 1.201 168 L CA -0.150 54.671 54.840 -0.031 0.000 1.036 168 L CB -0.193 41.807 42.059 -0.098 0.000 1.325 168 L HN 0.151 nan 8.230 nan 0.000 0.441 169 V N 3.376 123.303 119.914 0.023 0.000 2.547 169 V HA 0.631 4.751 4.120 0.000 0.000 0.299 169 V C 0.697 176.801 176.094 0.018 0.000 1.040 169 V CA -0.063 62.249 62.300 0.020 0.000 0.913 169 V CB 1.399 33.236 31.823 0.024 0.000 0.992 169 V HN 0.774 nan 8.190 nan 0.000 0.449 170 K N 2.169 122.573 120.400 0.007 0.000 3.451 170 K HA -0.154 4.166 4.320 0.000 0.000 0.273 170 K C 0.034 176.631 176.600 -0.005 0.000 0.944 170 K CA 1.520 57.807 56.287 -0.001 0.000 0.734 170 K CB -2.453 30.051 32.500 0.006 0.000 1.437 170 K HN 1.722 nan 8.250 nan 0.000 0.454 171 T N -0.958 113.584 114.554 -0.020 0.000 2.933 171 T HA 0.571 4.921 4.350 0.000 0.000 0.305 171 T C 0.831 175.458 174.700 -0.121 0.000 1.092 171 T CA -0.154 61.924 62.100 -0.037 0.000 1.008 171 T CB 1.526 70.422 68.868 0.047 0.000 1.102 171 T HN 0.458 nan 8.240 nan 0.000 0.469 172 R N 2.674 123.001 120.500 -0.287 0.000 2.148 172 R HA 0.070 4.410 4.340 0.000 0.000 0.227 172 R C -0.193 175.874 176.300 -0.388 0.000 1.103 172 R CA 0.746 56.611 56.100 -0.392 0.000 0.983 172 R CB -0.341 29.622 30.300 -0.561 0.000 0.874 172 R HN 0.635 nan 8.270 nan 0.000 0.451 173 F N 1.073 120.997 119.950 -0.043 0.000 2.427 173 F HA 0.193 4.720 4.527 0.000 0.000 0.352 173 F C 1.541 177.298 175.800 -0.071 0.000 1.100 173 F CA -0.231 57.735 58.000 -0.056 0.000 1.191 173 F CB 1.060 40.016 39.000 -0.074 0.000 1.128 173 F HN -0.279 nan 8.300 nan 0.000 0.533 174 K N 1.002 121.474 120.400 0.119 0.000 2.367 174 K HA 0.130 4.450 4.320 0.000 0.000 0.194 174 K C 0.034 176.652 176.600 0.029 0.000 1.027 174 K CA 0.248 56.563 56.287 0.046 0.000 1.075 174 K CB 0.382 32.903 32.500 0.035 0.000 0.845 174 K HN 0.669 nan 8.250 nan 0.000 0.529 175 S N -1.418 114.299 115.700 0.029 0.000 2.565 175 S HA 0.229 4.699 4.470 0.000 0.000 0.269 175 S C 0.226 174.764 174.600 -0.105 0.000 1.153 175 S CA -0.795 57.397 58.200 -0.013 0.000 0.835 175 S CB 1.034 64.304 63.200 0.116 0.000 1.122 175 S HN 0.135 nan 8.310 nan 0.000 0.462 176 H N 0.202 119.250 119.070 -0.037 0.000 2.422 176 H HA 0.025 4.581 4.556 0.000 0.000 0.298 176 H C 1.077 176.306 175.328 -0.166 0.000 1.098 176 H CA 2.522 58.488 56.048 -0.136 0.000 1.315 176 H CB -0.374 29.276 29.762 -0.186 0.000 1.382 176 H HN 0.674 nan 8.280 nan 0.000 0.523 177 Y N 0.541 120.868 120.300 0.045 0.000 2.224 177 Y HA -0.238 4.312 4.550 -0.000 0.000 0.289 177 Y C 2.702 178.573 175.900 -0.048 0.000 1.146 177 Y CA 1.430 59.517 58.100 -0.020 0.000 1.182 177 Y CB 0.107 38.549 38.460 -0.030 0.000 0.983 177 Y HN 0.311 nan 8.280 nan 0.000 0.524 178 E N 0.123 120.386 120.200 0.105 0.000 2.047 178 E HA -0.222 4.128 4.350 0.000 0.000 0.191 178 E C 2.077 178.597 176.600 -0.135 0.000 0.987 178 E CA 0.992 57.428 56.400 0.059 0.000 0.799 178 E CB -0.216 29.568 29.700 0.140 0.000 0.752 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 L N 1.098 122.087 121.223 -0.390 0.000 1.989 179 L HA -0.127 4.213 4.340 0.000 0.000 0.211 179 L C 2.292 178.868 176.870 -0.489 0.000 1.071 179 L CA 2.458 56.767 54.840 -0.886 0.000 0.749 179 L CB -0.983 40.577 42.059 -0.833 0.000 0.890 179 L HN 0.165 nan 8.230 nan 0.000 0.431 180 A N -0.393 122.269 122.820 -0.263 0.000 1.908 180 A HA -0.161 4.159 4.320 0.000 0.000 0.218 180 A C 2.468 180.014 177.584 -0.063 0.000 1.181 180 A CA 2.185 54.126 52.037 -0.160 0.000 0.627 180 A CB -1.307 17.632 19.000 -0.101 0.000 0.818 180 A HN 0.661 nan 8.150 nan 0.000 0.445 181 A N 0.261 123.086 122.820 0.008 0.000 1.883 181 A HA -0.248 4.072 4.320 0.000 0.000 0.217 181 A C 1.904 179.550 177.584 0.104 0.000 1.186 181 A CA 2.129 54.258 52.037 0.153 0.000 0.624 181 A CB -0.826 18.283 19.000 0.181 0.000 0.822 181 A HN 0.596 nan 8.150 nan 0.000 0.444 182 N N -0.582 118.114 118.700 -0.006 0.000 2.166 182 N HA -0.126 4.614 4.740 0.000 0.000 0.186 182 N C 1.854 177.359 175.510 -0.010 0.000 1.019 182 N CA 1.554 54.616 53.050 0.020 0.000 0.856 182 N CB -0.259 38.252 38.487 0.039 0.000 0.993 182 N HN 0.527 nan 8.380 nan 0.000 0.426 183 R N 0.219 120.633 120.500 -0.143 0.000 2.075 183 R HA 0.034 4.374 4.340 0.000 0.000 0.232 183 R C 2.201 178.554 176.300 0.088 0.000 1.126 183 R CA 1.310 57.328 56.100 -0.137 0.000 0.963 183 R CB -0.356 29.603 30.300 -0.569 0.000 0.858 183 R HN 0.200 nan 8.270 nan 0.000 0.435 184 A N 0.605 123.481 122.820 0.092 0.000 1.877 184 A HA -0.231 4.089 4.320 0.000 0.000 0.216 184 A C 2.038 179.634 177.584 0.021 0.000 1.186 184 A CA 1.387 53.525 52.037 0.169 0.000 0.620 184 A CB -0.835 18.345 19.000 0.300 0.000 0.822 184 A HN 0.476 nan 8.150 nan 0.000 0.443 185 Y N 0.690 120.778 120.300 -0.355 0.000 2.128 185 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 185 Y C 2.446 178.149 175.900 -0.329 0.000 1.154 185 Y CA 2.176 59.813 58.100 -0.771 0.000 1.149 185 Y CB -0.421 37.498 38.460 -0.901 0.000 0.976 185 Y HN 0.258 nan 8.280 nan 0.000 0.505 186 R N -0.635 119.649 120.500 -0.359 0.000 2.075 186 R HA -0.107 4.233 4.340 0.000 0.000 0.232 186 R C 2.253 178.409 176.300 -0.241 0.000 1.126 186 R CA 1.513 57.403 56.100 -0.350 0.000 0.963 186 R CB -0.620 29.640 30.300 -0.067 0.000 0.858 186 R HN 0.276 nan 8.270 nan 0.000 0.435 187 V N 1.368 121.221 119.914 -0.102 0.000 2.332 187 V HA -0.296 3.824 4.120 0.000 0.000 0.248 187 V C 2.383 178.385 176.094 -0.154 0.000 1.055 187 V CA 1.753 63.977 62.300 -0.125 0.000 1.038 187 V CB -0.413 31.395 31.823 -0.026 0.000 0.651 187 V HN 0.386 nan 8.190 nan 0.000 0.450 188 M N -0.531 118.981 119.600 -0.147 0.000 2.159 188 M HA -0.247 4.233 4.480 0.000 0.000 0.263 188 M C 2.325 178.506 176.300 -0.198 0.000 1.063 188 M CA 1.916 57.144 55.300 -0.121 0.000 1.110 188 M CB -0.243 32.321 32.600 -0.060 0.000 1.374 188 M HN 0.232 nan 8.290 nan 0.000 0.411 189 K N -0.534 119.640 120.400 -0.378 0.000 2.074 189 K HA -0.174 4.146 4.320 0.000 0.000 0.209 189 K C 1.604 178.086 176.600 -0.197 0.000 1.048 189 K CA 1.780 57.855 56.287 -0.353 0.000 0.926 189 K CB -0.100 32.093 32.500 -0.511 0.000 0.713 189 K HN 0.250 nan 8.250 nan 0.000 0.444 190 V N 1.270 121.087 119.914 -0.162 0.000 2.453 190 V HA -0.214 3.906 4.120 0.000 0.000 0.247 190 V C 2.147 178.268 176.094 0.044 0.000 1.048 190 V CA 1.378 63.643 62.300 -0.058 0.000 1.049 190 V CB -0.334 31.457 31.823 -0.053 0.000 0.672 190 V HN 0.292 nan 8.190 nan 0.000 0.457 191 L N -0.585 120.628 121.223 -0.018 0.000 1.989 191 L HA -0.202 4.138 4.340 0.000 0.000 0.211 191 L C 2.374 179.263 176.870 0.031 0.000 1.071 191 L CA 1.834 56.688 54.840 0.023 0.000 0.749 191 L CB -0.514 41.542 42.059 -0.005 0.000 0.890 191 L HN 0.246 nan 8.230 nan 0.000 0.431 192 I N -0.681 119.877 120.570 -0.020 0.000 2.142 192 I HA -0.337 3.833 4.170 0.000 0.000 0.240 192 I C 2.667 178.755 176.117 -0.048 0.000 1.078 192 I CA 1.387 62.671 61.300 -0.028 0.000 1.343 192 I CB -0.438 37.536 38.000 -0.043 0.000 1.046 192 I HN 0.340 nan 8.210 nan 0.000 0.405 193 Q N -0.199 119.538 119.800 -0.104 0.000 2.217 193 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 193 Q C 1.522 177.349 176.000 -0.288 0.000 0.988 193 Q CA 1.830 57.506 55.803 -0.212 0.000 0.878 193 Q CB -0.200 28.366 28.738 -0.287 0.000 0.909 193 Q HN 0.602 nan 8.270 nan 0.000 0.424 194 Y N -1.403 118.866 120.300 -0.051 0.000 2.470 194 Y HA 0.192 4.742 4.550 0.000 0.000 0.284 194 Y C 1.294 177.178 175.900 -0.027 0.000 1.188 194 Y CA 0.280 58.356 58.100 -0.040 0.000 1.269 194 Y CB 1.053 39.485 38.460 -0.048 0.000 1.094 194 Y HN 0.225 nan 8.280 nan 0.000 0.518 195 G N -0.637 108.206 108.800 0.071 0.000 2.192 195 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 195 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 195 G C -0.259 174.663 174.900 0.037 0.000 0.999 195 G CA -0.215 44.913 45.100 0.046 0.000 0.659 195 G HN 0.018 nan 8.290 nan 0.000 0.503 196 V N 1.873 121.810 119.914 0.038 0.000 2.521 196 V HA 0.338 4.458 4.120 0.000 0.000 0.286 196 V C 0.942 177.041 176.094 0.007 0.000 1.034 196 V CA -0.276 62.038 62.300 0.025 0.000 1.045 196 V CB 1.226 33.065 31.823 0.027 0.000 0.974 196 V HN 0.495 nan 8.190 nan 0.000 0.480 197 N N 8.018 126.718 118.700 0.001 0.000 2.447 197 N HA 0.087 4.827 4.740 0.000 0.000 0.263 197 N C -1.361 174.138 175.510 -0.018 0.000 1.226 197 N CA -1.435 51.611 53.050 -0.008 0.000 0.906 197 N CB 1.171 39.651 38.487 -0.012 0.000 1.060 197 N HN 0.271 nan 8.380 nan 0.000 0.468 198 P HA -0.147 nan 4.420 nan 0.000 0.218 198 P C 0.779 178.074 177.300 -0.009 0.000 1.146 198 P CA 1.073 64.177 63.100 0.006 0.000 0.813 198 P CB 0.130 31.845 31.700 0.025 0.000 0.778 199 N N -0.172 118.513 118.700 -0.026 0.000 2.272 199 N HA -0.177 4.563 4.740 0.000 0.000 0.185 199 N C 1.600 176.972 175.510 -0.230 0.000 1.014 199 N CA 1.160 54.183 53.050 -0.046 0.000 0.870 199 N CB -0.418 38.062 38.487 -0.011 0.000 0.975 199 N HN 0.204 nan 8.380 nan 0.000 0.433 200 Q N -0.924 118.692 119.800 -0.306 0.000 2.403 200 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 200 Q C -0.315 175.522 176.000 -0.272 0.000 0.932 200 Q CA 0.111 55.560 55.803 -0.590 0.000 0.945 200 Q CB 0.587 29.136 28.738 -0.316 0.000 1.045 200 Q HN 0.359 nan 8.270 nan 0.000 0.511 201 L N 0.383 121.552 121.223 -0.090 0.000 2.331 201 L HA 0.482 4.822 4.340 0.000 0.000 0.275 201 L C -0.089 176.839 176.870 0.097 0.000 1.022 201 L CA -0.603 54.252 54.840 0.026 0.000 0.812 201 L CB 1.852 43.937 42.059 0.043 0.000 1.257 201 L HN -0.009 nan 8.230 nan 0.000 0.435 202 S N 1.106 116.890 115.700 0.140 0.000 2.643 202 S HA 0.764 5.234 4.470 0.000 0.000 0.270 202 S C -1.165 173.578 174.600 0.238 0.000 1.166 202 S CA -0.798 57.503 58.200 0.168 0.000 0.815 202 S CB 2.024 65.272 63.200 0.080 0.000 1.139 202 S HN 0.489 nan 8.310 nan 0.000 0.472 203 F N -0.825 119.168 119.950 0.071 0.000 2.591 203 F HA 0.921 5.448 4.527 0.000 0.000 0.309 203 F C -1.031 174.797 175.800 0.046 0.000 1.098 203 F CA -0.576 57.469 58.000 0.075 0.000 0.937 203 F CB 1.686 40.753 39.000 0.111 0.000 1.250 203 F HN 0.647 nan 8.300 nan 0.000 0.447 204 S N 1.380 117.114 115.700 0.056 0.000 2.546 204 S HA 0.629 5.099 4.470 0.000 0.000 0.274 204 S C -1.393 173.218 174.600 0.018 0.000 1.121 204 S CA -0.897 57.259 58.200 -0.073 0.000 0.887 204 S CB 1.826 65.028 63.200 0.003 0.000 1.094 204 S HN 0.849 nan 8.310 nan 0.000 0.474 205 S N 0.957 116.590 115.700 -0.112 0.000 2.449 205 S HA 0.544 5.014 4.470 0.000 0.000 0.310 205 S C -0.773 173.681 174.600 -0.243 0.000 1.096 205 S CA -0.435 57.727 58.200 -0.064 0.000 1.095 205 S CB 0.281 63.515 63.200 0.057 0.000 1.007 205 S HN 0.698 nan 8.310 nan 0.000 0.474 206 Y N 3.759 123.914 120.300 -0.241 0.000 2.444 206 Y HA 0.306 4.856 4.550 0.000 0.000 0.249 206 Y C 1.843 177.608 175.900 -0.225 0.000 1.134 206 Y CA 0.359 58.355 58.100 -0.174 0.000 1.261 206 Y CB 0.260 38.483 38.460 -0.396 0.000 1.143 206 Y HN 1.043 nan 8.280 nan 0.000 0.523 207 G N 0.995 109.648 108.800 -0.245 0.000 2.574 207 G HA2 -0.403 3.557 3.960 0.000 0.000 0.286 207 G HA3 -0.403 3.557 3.960 0.000 0.000 0.286 207 G C 1.096 175.868 174.900 -0.213 0.000 1.212 207 G CA 0.627 45.444 45.100 -0.472 0.000 0.979 207 G HN 0.568 nan 8.290 nan 0.000 0.557 208 S N 0.170 115.691 115.700 -0.299 0.000 2.605 208 S HA 0.397 4.867 4.470 0.000 0.000 0.217 208 S C 1.163 175.707 174.600 -0.093 0.000 0.958 208 S CA 1.185 59.255 58.200 -0.216 0.000 0.919 208 S CB -0.499 62.427 63.200 -0.458 0.000 0.780 208 S HN 1.947 nan 8.310 nan 0.000 0.507 209 T N 0.478 115.010 114.554 -0.036 0.000 2.828 209 T HA 0.285 4.635 4.350 0.000 0.000 0.290 209 T C 0.317 175.125 174.700 0.179 0.000 1.019 209 T CA -0.475 61.669 62.100 0.074 0.000 1.031 209 T CB -0.076 68.873 68.868 0.134 0.000 1.001 209 T HN 0.379 nan 8.240 nan 0.000 0.531 210 N N 0.705 119.486 118.700 0.134 0.000 2.725 210 N HA -0.100 4.640 4.740 0.000 0.000 0.251 210 N C -2.392 173.113 175.510 -0.008 0.000 1.031 210 N CA 0.402 53.511 53.050 0.098 0.000 0.720 210 N CB -1.219 37.377 38.487 0.181 0.000 0.930 210 N HN 0.655 nan 8.380 nan 0.000 0.543 211 P HA 0.053 nan 4.420 nan 0.000 0.269 211 P C 1.419 178.657 177.300 -0.104 0.000 1.215 211 P CA -0.154 62.905 63.100 -0.068 0.000 0.780 211 P CB 0.487 32.164 31.700 -0.038 0.000 0.898 212 I N -1.414 119.076 120.570 -0.133 0.000 3.228 212 I HA 0.326 4.496 4.170 0.000 0.000 0.279 212 I C 0.785 176.859 176.117 -0.072 0.000 1.221 212 I CA 0.190 61.419 61.300 -0.118 0.000 1.458 212 I CB -0.115 37.796 38.000 -0.149 0.000 1.105 212 I HN 0.150 nan 8.210 nan 0.000 0.445 213 A N 1.930 124.715 122.820 -0.058 0.000 2.469 213 A HA 0.800 5.120 4.320 0.000 0.000 0.299 213 A C -2.744 174.821 177.584 -0.031 0.000 1.098 213 A CA -1.618 50.395 52.037 -0.039 0.000 0.737 213 A CB 0.756 19.738 19.000 -0.032 0.000 1.312 213 A HN -0.041 nan 8.150 nan 0.000 0.414 214 P HA 0.166 nan 4.420 nan 0.000 0.272 214 P C -0.551 176.740 177.300 -0.015 0.000 1.223 214 P CA -0.068 63.021 63.100 -0.018 0.000 0.784 214 P CB 0.413 32.105 31.700 -0.014 0.000 0.923 215 N N 0.501 119.191 118.700 -0.015 0.000 2.466 215 N HA -0.013 4.727 4.740 0.000 0.000 0.251 215 N C 0.583 176.090 175.510 -0.006 0.000 1.164 215 N CA -0.132 52.911 53.050 -0.012 0.000 0.888 215 N CB -0.220 38.254 38.487 -0.021 0.000 1.177 215 N HN 0.461 nan 8.380 nan 0.000 0.498 216 D N -1.009 119.388 120.400 -0.004 0.000 2.360 216 D HA -0.014 4.626 4.640 0.000 0.000 0.210 216 D C 0.183 176.485 176.300 0.002 0.000 1.047 216 D CA 0.126 54.125 54.000 -0.001 0.000 0.854 216 D CB 0.177 40.975 40.800 -0.003 0.000 0.936 216 D HN 0.161 nan 8.370 nan 0.000 0.514 217 S N -1.195 114.507 115.700 0.003 0.000 2.596 217 S HA 0.324 4.794 4.470 0.000 0.000 0.270 217 S C 0.372 174.978 174.600 0.011 0.000 1.155 217 S CA -0.829 57.374 58.200 0.006 0.000 0.827 217 S CB 1.487 64.689 63.200 0.004 0.000 1.130 217 S HN -0.070 nan 8.310 nan 0.000 0.467 218 L N 1.403 122.634 121.223 0.014 0.000 2.017 218 L HA 0.132 4.472 4.340 0.000 0.000 0.208 218 L C 2.358 179.240 176.870 0.019 0.000 1.073 218 L CA 2.160 57.012 54.840 0.019 0.000 0.745 218 L CB -1.466 40.605 42.059 0.020 0.000 0.894 218 L HN 0.945 nan 8.230 nan 0.000 0.432 219 E N -0.196 120.011 120.200 0.012 0.000 2.058 219 E HA -0.226 4.124 4.350 0.000 0.000 0.194 219 E C 2.036 178.641 176.600 0.007 0.000 0.997 219 E CA 2.019 58.424 56.400 0.009 0.000 0.801 219 E CB -0.263 29.439 29.700 0.003 0.000 0.746 219 E HN 0.629 nan 8.360 nan 0.000 0.450 220 N N -0.381 118.321 118.700 0.003 0.000 2.171 220 N HA -0.068 4.672 4.740 0.000 0.000 0.184 220 N C 1.762 177.274 175.510 0.003 0.000 1.021 220 N CA 0.505 53.554 53.050 -0.002 0.000 0.854 220 N CB 0.027 38.511 38.487 -0.006 0.000 0.994 220 N HN 0.003 nan 8.380 nan 0.000 0.426 221 R N 0.626 121.132 120.500 0.010 0.000 2.096 221 R HA -0.044 4.296 4.340 0.000 0.000 0.235 221 R C 2.177 178.498 176.300 0.035 0.000 1.127 221 R CA 0.910 57.021 56.100 0.019 0.000 0.968 221 R CB -0.259 30.054 30.300 0.022 0.000 0.861 221 R HN 0.316 nan 8.270 nan 0.000 0.440 222 M N 0.872 120.495 119.600 0.038 0.000 2.106 222 M HA -0.234 4.246 4.480 0.000 0.000 0.259 222 M C 1.725 178.060 176.300 0.058 0.000 1.068 222 M CA 1.800 57.133 55.300 0.055 0.000 1.100 222 M CB -0.015 32.611 32.600 0.044 0.000 1.351 222 M HN 0.009 nan 8.290 nan 0.000 0.404 223 K N -0.433 119.985 120.400 0.030 0.000 2.362 223 K HA -0.072 4.248 4.320 0.000 0.000 0.200 223 K C 1.193 177.800 176.600 0.012 0.000 1.046 223 K CA 0.685 56.981 56.287 0.015 0.000 0.952 223 K CB -0.169 32.322 32.500 -0.014 0.000 0.753 223 K HN 0.404 nan 8.250 nan 0.000 0.466 224 N N 0.769 119.483 118.700 0.023 0.000 2.424 224 N HA -0.035 4.705 4.740 0.000 0.000 0.178 224 N C -0.080 175.489 175.510 0.098 0.000 1.060 224 N CA 0.445 53.507 53.050 0.021 0.000 0.901 224 N CB 0.167 38.658 38.487 0.007 0.000 0.979 224 N HN 0.099 nan 8.380 nan 0.000 0.451 225 N N 2.531 121.309 118.700 0.130 0.000 2.868 225 N HA 0.063 4.803 4.740 0.000 0.000 0.252 225 N C -0.070 175.652 175.510 0.353 0.000 1.130 225 N CA 0.101 53.267 53.050 0.193 0.000 1.026 225 N CB 0.567 39.158 38.487 0.173 0.000 1.335 225 N HN 0.280 nan 8.380 nan 0.000 0.516 226 R N -0.555 120.182 120.500 0.395 0.000 2.733 226 R HA 0.473 4.813 4.340 0.000 0.000 0.272 226 R C -2.056 174.606 176.300 0.603 0.000 1.029 226 R CA -0.612 55.792 56.100 0.507 0.000 0.888 226 R CB 0.505 30.959 30.300 0.255 0.000 1.251 226 R HN -0.112 nan 8.270 nan 0.000 0.464 227 V N 1.154 121.436 119.914 0.613 0.000 2.604 227 V HA 0.494 4.614 4.120 0.000 0.000 0.305 227 V C -0.351 175.995 176.094 0.420 0.000 1.043 227 V CA -0.665 61.986 62.300 0.585 0.000 0.888 227 V CB 1.902 34.108 31.823 0.639 0.000 0.995 227 V HN 0.740 nan 8.190 nan 0.000 0.429 228 E N 4.050 124.516 120.200 0.444 0.000 2.256 228 E HA 0.563 4.913 4.350 0.000 0.000 0.267 228 E C -1.349 175.429 176.600 0.296 0.000 0.892 228 E CA -0.904 55.667 56.400 0.286 0.000 0.775 228 E CB 2.631 32.547 29.700 0.360 0.000 1.207 228 E HN 0.339 nan 8.360 nan 0.000 0.420 229 I N 2.449 123.084 120.570 0.108 0.000 2.336 229 I HA 0.306 4.476 4.170 0.000 0.000 0.292 229 I C -0.688 175.386 176.117 -0.071 0.000 0.991 229 I CA -0.354 60.938 61.300 -0.014 0.000 1.227 229 I CB 0.063 37.944 38.000 -0.197 0.000 1.366 229 I HN 0.449 nan 8.210 nan 0.000 0.466 230 F N 6.033 125.844 119.950 -0.231 0.000 2.458 230 F HA 0.492 5.019 4.527 -0.000 0.000 0.336 230 F C -0.086 175.559 175.800 -0.258 0.000 1.114 230 F CA -0.601 57.306 58.000 -0.155 0.000 0.987 230 F CB 1.416 40.413 39.000 -0.005 0.000 1.130 230 F HN 0.155 nan 8.300 nan 0.000 0.458 231 F N 1.345 121.366 119.950 0.118 0.000 2.404 231 F HA 0.424 4.951 4.527 0.000 0.000 0.339 231 F C 0.461 176.341 175.800 0.133 0.000 1.105 231 F CA -0.642 57.424 58.000 0.109 0.000 1.087 231 F CB 1.708 40.732 39.000 0.041 0.000 1.143 231 F HN 0.266 nan 8.300 nan 0.000 0.491 232 S N 2.387 118.273 115.700 0.309 0.000 2.520 232 S HA 0.573 5.043 4.470 0.000 0.000 0.324 232 S C -0.623 174.088 174.600 0.185 0.000 1.069 232 S CA -0.247 58.082 58.200 0.214 0.000 1.121 232 S CB 0.618 63.919 63.200 0.169 0.000 0.971 232 S HN 0.774 nan 8.310 nan 0.000 0.463 233 T N 3.183 117.821 114.554 0.140 0.000 2.923 233 T HA 0.455 4.805 4.350 0.000 0.000 0.311 233 T C -1.189 173.546 174.700 0.058 0.000 1.183 233 T CA -0.748 61.412 62.100 0.099 0.000 1.020 233 T CB 1.246 70.168 68.868 0.089 0.000 1.165 233 T HN 0.759 nan 8.240 nan 0.000 0.482 234 D N 2.609 123.033 120.400 0.041 0.000 2.398 234 D HA 0.457 5.097 4.640 0.000 0.000 0.247 234 D C 1.639 177.948 176.300 0.015 0.000 1.227 234 D CA 0.008 54.023 54.000 0.025 0.000 0.980 234 D CB 0.350 41.162 40.800 0.019 0.000 1.106 234 D HN 0.577 nan 8.370 nan 0.000 0.493 235 A N 0.688 123.512 122.820 0.006 0.000 1.917 235 A HA -0.271 4.049 4.320 0.000 0.000 0.219 235 A C 1.838 179.416 177.584 -0.010 0.000 1.182 235 A CA 1.700 53.733 52.037 -0.006 0.000 0.633 235 A CB -0.772 18.224 19.000 -0.008 0.000 0.819 235 A HN 0.619 nan 8.150 nan 0.000 0.448 236 N N 0.156 118.855 118.700 -0.002 0.000 2.250 236 N HA -0.074 4.666 4.740 0.000 0.000 0.181 236 N C 0.907 176.418 175.510 0.002 0.000 1.017 236 N CA 1.335 54.385 53.050 -0.001 0.000 0.866 236 N CB -0.427 38.062 38.487 0.004 0.000 0.985 236 N HN 0.415 nan 8.380 nan 0.000 0.429 237 D N 0.881 121.286 120.400 0.009 0.000 2.224 237 D HA -0.044 4.596 4.640 0.000 0.000 0.205 237 D C 2.035 178.330 176.300 -0.007 0.000 0.965 237 D CA 0.086 54.093 54.000 0.012 0.000 0.852 237 D CB -0.175 40.643 40.800 0.031 0.000 0.947 237 D HN 0.150 nan 8.370 nan 0.000 0.494 238 L N 0.715 121.928 121.223 -0.016 0.000 2.081 238 L HA -0.225 4.115 4.340 0.000 0.000 0.212 238 L C 2.024 178.868 176.870 -0.042 0.000 1.080 238 L CA 1.293 56.107 54.840 -0.043 0.000 0.754 238 L CB -0.111 41.922 42.059 -0.044 0.000 0.893 238 L HN -0.082 nan 8.230 nan 0.000 0.433 239 S N -0.632 115.052 115.700 -0.027 0.000 2.406 239 S HA -0.137 4.333 4.470 0.000 0.000 0.228 239 S C 1.816 176.438 174.600 0.036 0.000 1.020 239 S CA 1.190 59.386 58.200 -0.006 0.000 0.965 239 S CB -0.173 63.018 63.200 -0.015 0.000 0.798 239 S HN 0.462 nan 8.310 nan 0.000 0.488 240 K N 1.125 121.532 120.400 0.012 0.000 2.062 240 K HA 0.112 4.432 4.320 0.000 0.000 0.205 240 K C 1.991 178.586 176.600 -0.008 0.000 1.051 240 K CA 0.993 57.286 56.287 0.010 0.000 0.941 240 K CB -0.366 32.140 32.500 0.009 0.000 0.719 240 K HN 0.309 nan 8.250 nan 0.000 0.440 241 I N 0.890 121.432 120.570 -0.046 0.000 2.163 241 I HA -0.355 3.815 4.170 0.000 0.000 0.243 241 I C 2.680 178.737 176.117 -0.100 0.000 1.085 241 I CA 1.448 62.670 61.300 -0.130 0.000 1.347 241 I CB -0.674 37.139 38.000 -0.312 0.000 1.044 241 I HN 0.350 nan 8.210 nan 0.000 0.408 242 H N 1.354 120.331 119.070 -0.154 0.000 2.267 242 H HA -0.232 4.324 4.556 0.000 0.000 0.291 242 H C 2.456 177.743 175.328 -0.070 0.000 1.094 242 H CA 2.511 58.489 56.048 -0.117 0.000 1.227 242 H CB 0.117 29.826 29.762 -0.089 0.000 1.351 242 H HN 0.272 nan 8.280 nan 0.000 0.483 243 S N 0.636 116.310 115.700 -0.044 0.000 2.359 243 S HA -0.153 4.317 4.470 0.000 0.000 0.224 243 S C 2.408 176.970 174.600 -0.064 0.000 1.035 243 S CA 1.401 59.558 58.200 -0.072 0.000 1.018 243 S CB -0.330 62.869 63.200 -0.002 0.000 0.876 243 S HN 0.364 nan 8.310 nan 0.000 0.448 244 I N 1.452 122.000 120.570 -0.036 0.000 2.151 244 I HA -0.223 3.947 4.170 0.000 0.000 0.243 244 I C 2.095 178.219 176.117 0.011 0.000 1.080 244 I CA 1.264 62.559 61.300 -0.010 0.000 1.339 244 I CB -0.440 37.562 38.000 0.004 0.000 1.039 244 I HN 0.243 nan 8.210 nan 0.000 0.409 245 L N -0.037 121.183 121.223 -0.006 0.000 2.093 245 L HA -0.206 4.134 4.340 0.000 0.000 0.208 245 L C 2.156 179.075 176.870 0.082 0.000 1.085 245 L CA 1.051 55.943 54.840 0.086 0.000 0.755 245 L CB -0.737 41.303 42.059 -0.032 0.000 0.904 245 L HN 0.252 nan 8.230 nan 0.000 0.435 246 D N 0.412 120.763 120.400 -0.082 0.000 2.092 246 D HA -0.185 4.455 4.640 0.000 0.000 0.193 246 D C 1.877 178.159 176.300 -0.030 0.000 0.994 246 D CA 1.350 55.298 54.000 -0.086 0.000 0.828 246 D CB -0.430 40.267 40.800 -0.171 0.000 0.963 246 D HN 0.385 nan 8.370 nan 0.000 0.450 247 N N 0.125 118.804 118.700 -0.035 0.000 2.272 247 N HA -0.182 4.558 4.740 0.000 0.000 0.185 247 N C 1.561 177.037 175.510 -0.057 0.000 1.014 247 N CA 0.688 53.718 53.050 -0.035 0.000 0.870 247 N CB 0.087 38.563 38.487 -0.018 0.000 0.975 247 N HN 0.111 nan 8.380 nan 0.000 0.433 248 E N 0.241 120.410 120.200 -0.050 0.000 2.102 248 E HA 0.029 4.379 4.350 0.000 0.000 0.190 248 E C 0.929 177.322 176.600 -0.344 0.000 0.971 248 E CA 1.009 57.289 56.400 -0.200 0.000 0.821 248 E CB 0.081 29.638 29.700 -0.238 0.000 0.777 248 E HN 0.254 nan 8.360 nan 0.000 0.460 249 F N -0.808 119.109 119.950 -0.056 0.000 2.717 249 F HA 0.343 4.870 4.527 -0.000 0.000 0.297 249 F C 0.720 176.468 175.800 -0.087 0.000 1.113 249 F CA -0.024 57.945 58.000 -0.052 0.000 1.319 249 F CB 0.546 39.529 39.000 -0.029 0.000 1.097 249 F HN -0.087 nan 8.300 nan 0.000 0.595 250 N N 0.368 119.091 118.700 0.039 0.000 2.651 250 N HA 0.203 4.943 4.740 0.000 0.000 0.277 250 N C -2.705 172.746 175.510 -0.098 0.000 1.787 250 N CA -1.187 51.843 53.050 -0.033 0.000 0.818 250 N CB 0.646 39.127 38.487 -0.009 0.000 1.316 250 N HN -0.091 nan 8.380 nan 0.000 0.503 251 P HA 0.342 nan 4.420 nan 0.000 0.344 251 P C -0.115 177.007 177.300 -0.297 0.000 1.282 251 P CA -0.193 62.761 63.100 -0.244 0.000 0.769 251 P CB 0.275 31.779 31.700 -0.326 0.000 1.561 252 H N 0.000 119.062 119.070 -0.014 0.000 2.539 252 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 252 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 252 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496