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 2fuf_1_A DATA FIRST_RESID 131 DATA SEQUENCE KVEDPKDFPS ELLSFLSHAV FSNRTLACFA IYTTKEKAAL LYKKIXEKYS DATA SEQUENCE VTFISRHNSY NHNILFFLTP HRHRVSAINN YAQKLCTFSF LICKGVNKEY DATA SEQUENCE LXYSALTRDP FSVIEESLPG GLKEHD 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 131 K HA 0.000 nan 4.320 nan 0.000 0.191 131 K C 0.000 176.604 176.600 0.006 0.000 0.988 131 K CA 0.000 56.295 56.287 0.013 0.000 0.838 131 K CB 0.000 32.507 32.500 0.012 0.000 1.064 132 V N 3.868 123.787 119.914 0.009 0.000 2.715 132 V HA 0.118 4.238 4.120 0.000 0.000 0.299 132 V C 0.538 176.618 176.094 -0.023 0.000 1.054 132 V CA 0.031 62.330 62.300 -0.003 0.000 1.077 132 V CB 1.012 32.839 31.823 0.008 0.000 0.972 132 V HN 0.302 nan 8.190 nan 0.000 0.484 133 E N 2.923 123.097 120.200 -0.043 0.000 2.465 133 E HA -0.034 4.316 4.350 0.000 0.000 0.260 133 E C -0.369 176.140 176.600 -0.152 0.000 0.980 133 E CA -0.546 55.809 56.400 -0.076 0.000 0.927 133 E CB 0.384 30.043 29.700 -0.069 0.000 0.934 133 E HN 0.624 nan 8.360 nan 0.000 0.459 134 D N 5.288 125.557 120.400 -0.218 0.000 2.449 134 D HA 0.053 4.693 4.640 0.000 0.000 0.236 134 D C -2.224 173.724 176.300 -0.586 0.000 1.149 134 D CA -1.026 52.665 54.000 -0.515 0.000 0.878 134 D CB 0.356 40.887 40.800 -0.448 0.000 1.198 134 D HN 0.315 nan 8.370 nan 0.000 0.446 135 P HA -0.002 nan 4.420 nan 0.000 0.266 135 P C 0.491 177.569 177.300 -0.370 0.000 1.195 135 P CA -0.030 62.717 63.100 -0.589 0.000 0.768 135 P CB 0.606 31.854 31.700 -0.753 0.000 0.838 136 K N 0.832 121.144 120.400 -0.147 0.000 2.352 136 K HA 0.204 4.524 4.320 0.000 0.000 0.194 136 K C 0.305 176.927 176.600 0.035 0.000 1.038 136 K CA 0.745 57.003 56.287 -0.048 0.000 1.023 136 K CB 0.199 32.679 32.500 -0.033 0.000 0.840 136 K HN 0.460 nan 8.250 nan 0.000 0.519 137 D N -1.256 119.189 120.400 0.076 0.000 2.643 137 D HA 0.261 4.902 4.640 0.000 0.000 0.283 137 D C -0.877 175.577 176.300 0.258 0.000 1.242 137 D CA -0.798 53.314 54.000 0.186 0.000 0.863 137 D CB 0.923 41.821 40.800 0.162 0.000 1.382 137 D HN -0.276 nan 8.370 nan 0.000 0.444 138 F N 0.765 120.831 119.950 0.193 0.000 2.586 138 F HA 0.211 4.738 4.527 0.000 0.000 0.344 138 F C -1.310 174.501 175.800 0.019 0.000 1.188 138 F CA -0.540 57.471 58.000 0.017 0.000 1.359 138 F CB -0.166 38.809 39.000 -0.041 0.000 1.129 138 F HN 0.047 nan 8.300 nan 0.000 0.609 139 P HA -0.019 nan 4.420 nan 0.000 0.265 139 P C 0.226 177.615 177.300 0.149 0.000 1.187 139 P CA 0.491 63.688 63.100 0.162 0.000 0.766 139 P CB 0.507 32.440 31.700 0.387 0.000 0.820 140 S N 2.144 117.889 115.700 0.075 0.000 2.400 140 S HA -0.194 4.276 4.470 0.000 0.000 0.232 140 S C 1.502 176.116 174.600 0.024 0.000 1.025 140 S CA 1.367 59.588 58.200 0.035 0.000 0.993 140 S CB -0.573 62.627 63.200 0.000 0.000 0.808 140 S HN 0.672 nan 8.310 nan 0.000 0.478 141 E N 1.350 121.600 120.200 0.083 0.000 2.418 141 E HA -0.059 4.291 4.350 0.000 0.000 0.197 141 E C 1.422 178.001 176.600 -0.035 0.000 1.026 141 E CA 0.679 57.115 56.400 0.059 0.000 0.862 141 E CB -0.333 29.470 29.700 0.173 0.000 0.799 141 E HN 0.493 nan 8.360 nan 0.000 0.518 142 L N 0.343 121.564 121.223 -0.005 0.000 2.616 142 L HA 0.179 4.519 4.340 0.000 0.000 0.229 142 L C 2.316 179.058 176.870 -0.213 0.000 1.110 142 L CA -0.119 54.669 54.840 -0.087 0.000 0.884 142 L CB -0.103 41.960 42.059 0.007 0.000 1.115 142 L HN 0.013 nan 8.230 nan 0.000 0.481 143 L N -0.544 120.601 121.223 -0.130 0.000 2.131 143 L HA -0.164 4.176 4.340 0.000 0.000 0.210 143 L C 2.533 179.376 176.870 -0.044 0.000 1.092 143 L CA 0.979 55.818 54.840 -0.001 0.000 0.759 143 L CB -0.483 41.592 42.059 0.026 0.000 0.903 143 L HN 0.213 nan 8.230 nan 0.000 0.435 144 S N -0.271 115.249 115.700 -0.299 0.000 2.442 144 S HA -0.097 4.373 4.470 0.000 0.000 0.236 144 S C 1.493 175.979 174.600 -0.190 0.000 1.007 144 S CA 1.106 59.140 58.200 -0.276 0.000 0.965 144 S CB -0.245 62.707 63.200 -0.413 0.000 0.773 144 S HN 0.296 nan 8.310 nan 0.000 0.504 145 F N 1.124 121.033 119.950 -0.068 0.000 2.789 145 F HA 0.365 4.893 4.527 0.000 0.000 0.300 145 F C 0.715 176.406 175.800 -0.182 0.000 1.132 145 F CA -0.374 57.559 58.000 -0.113 0.000 1.404 145 F CB -0.546 38.375 39.000 -0.133 0.000 1.114 145 F HN 0.056 nan 8.300 nan 0.000 0.584 146 L N -0.891 120.260 121.223 -0.120 0.000 2.334 146 L HA 0.419 4.759 4.340 0.000 0.000 0.272 146 L C 0.534 177.124 176.870 -0.467 0.000 1.020 146 L CA -0.932 53.692 54.840 -0.361 0.000 0.812 146 L CB 1.620 43.332 42.059 -0.578 0.000 1.264 146 L HN -0.250 nan 8.230 nan 0.000 0.439 147 S N -0.691 114.762 115.700 -0.411 0.000 2.513 147 S HA 0.223 4.693 4.470 0.000 0.000 0.276 147 S C 0.331 174.649 174.600 -0.471 0.000 1.254 147 S CA -0.323 57.677 58.200 -0.334 0.000 1.053 147 S CB 0.227 63.318 63.200 -0.181 0.000 0.958 147 S HN 0.617 nan 8.310 nan 0.000 0.491 148 H N 2.787 121.829 119.070 -0.048 0.000 2.586 148 H HA 0.386 4.942 4.556 0.000 0.000 0.273 148 H C 0.937 176.229 175.328 -0.059 0.000 0.997 148 H CA 0.426 56.447 56.048 -0.045 0.000 1.177 148 H CB 0.400 30.139 29.762 -0.039 0.000 1.471 148 H HN 0.614 nan 8.280 nan 0.000 0.538 149 A N 1.544 124.369 122.820 0.009 0.000 3.037 149 A HA 0.194 4.514 4.320 0.000 0.000 0.272 149 A C 1.680 179.252 177.584 -0.020 0.000 1.723 149 A CA -0.116 51.922 52.037 0.001 0.000 1.413 149 A CB -1.169 17.846 19.000 0.025 0.000 1.112 149 A HN 0.388 nan 8.150 nan 0.000 0.606 150 V N -2.139 117.709 119.914 -0.110 0.000 2.720 150 V HA -0.116 4.005 4.120 0.000 0.000 0.256 150 V C 1.378 177.477 176.094 0.007 0.000 1.082 150 V CA 1.421 63.653 62.300 -0.114 0.000 1.101 150 V CB -1.127 30.561 31.823 -0.225 0.000 0.693 150 V HN 0.570 nan 8.190 nan 0.000 0.479 151 F N 0.945 120.928 119.950 0.056 0.000 2.765 151 F HA 0.438 4.965 4.527 0.000 0.000 0.302 151 F C 1.632 177.459 175.800 0.045 0.000 1.111 151 F CA -0.577 57.452 58.000 0.049 0.000 1.359 151 F CB -0.760 38.266 39.000 0.043 0.000 1.097 151 F HN 0.152 nan 8.300 nan 0.000 0.577 152 S N 0.772 116.592 115.700 0.200 0.000 2.568 152 S HA -0.020 4.450 4.470 0.000 0.000 0.282 152 S C 1.388 176.059 174.600 0.117 0.000 1.338 152 S CA -0.277 58.002 58.200 0.131 0.000 1.045 152 S CB 0.384 63.633 63.200 0.083 0.000 0.873 152 S HN 0.217 nan 8.310 nan 0.000 0.516 153 N N 2.634 121.387 118.700 0.089 0.000 2.467 153 N HA 0.064 4.804 4.740 0.000 0.000 0.184 153 N C 0.198 175.746 175.510 0.064 0.000 1.106 153 N CA 0.289 53.383 53.050 0.073 0.000 0.892 153 N CB -0.083 38.436 38.487 0.054 0.000 0.969 153 N HN 0.521 nan 8.380 nan 0.000 0.454 154 R N 0.852 121.387 120.500 0.058 0.000 2.623 154 R HA 0.059 4.400 4.340 0.000 0.000 0.271 154 R C 0.458 176.793 176.300 0.058 0.000 1.043 154 R CA 0.390 56.516 56.100 0.043 0.000 1.083 154 R CB 0.261 30.576 30.300 0.025 0.000 0.974 154 R HN 0.120 nan 8.270 nan 0.000 0.436 155 T N 0.747 115.329 114.554 0.046 0.000 2.902 155 T HA 0.573 4.923 4.350 0.000 0.000 0.283 155 T C -0.153 174.564 174.700 0.029 0.000 1.009 155 T CA -0.972 61.171 62.100 0.071 0.000 1.051 155 T CB 1.083 69.981 68.868 0.050 0.000 0.999 155 T HN 0.090 nan 8.240 nan 0.000 0.474 156 L N 0.849 122.102 121.223 0.050 0.000 2.277 156 L HA 0.804 5.145 4.340 0.000 0.000 0.254 156 L C 0.580 177.368 176.870 -0.138 0.000 1.044 156 L CA -1.175 53.575 54.840 -0.149 0.000 0.842 156 L CB 1.281 43.096 42.059 -0.407 0.000 1.422 156 L HN 0.946 nan 8.230 nan 0.000 0.422 157 A N -0.210 122.429 122.820 -0.302 0.000 2.609 157 A HA 0.433 4.754 4.320 0.000 0.000 0.286 157 A C -0.097 177.276 177.584 -0.352 0.000 1.138 157 A CA -0.172 51.777 52.037 -0.146 0.000 0.960 157 A CB 0.070 19.040 19.000 -0.049 0.000 1.208 157 A HN 0.526 nan 8.150 nan 0.000 0.541 158 C N -0.397 118.377 119.300 -0.877 0.000 2.701 158 C HA 0.841 5.301 4.460 0.000 0.000 0.336 158 C C -1.890 172.304 174.990 -1.326 0.000 1.123 158 C CA -0.865 57.644 59.018 -0.847 0.000 1.326 158 C CB 0.217 27.646 27.740 -0.518 0.000 1.833 158 C HN 0.358 nan 8.230 nan 0.000 0.473 159 F N 3.355 122.809 119.950 -0.827 0.000 2.626 159 F HA 0.817 5.344 4.527 0.000 0.000 0.311 159 F C 0.245 175.562 175.800 -0.804 0.000 1.088 159 F CA -0.355 57.150 58.000 -0.825 0.000 0.949 159 F CB 1.874 40.251 39.000 -1.038 0.000 1.322 159 F HN 0.826 nan 8.300 nan 0.000 0.461 160 A N 1.848 124.566 122.820 -0.170 0.000 2.475 160 A HA 0.918 5.238 4.320 0.000 0.000 0.301 160 A C -1.480 176.356 177.584 0.420 0.000 1.059 160 A CA -0.599 51.499 52.037 0.101 0.000 0.710 160 A CB 1.331 20.348 19.000 0.028 0.000 1.288 160 A HN 0.698 nan 8.150 nan 0.000 0.408 161 I N 1.677 122.563 120.570 0.528 0.000 2.498 161 I HA 0.293 4.463 4.170 0.000 0.000 0.290 161 I C -1.536 174.778 176.117 0.328 0.000 1.032 161 I CA -0.604 60.949 61.300 0.422 0.000 1.073 161 I CB 1.970 40.153 38.000 0.304 0.000 1.251 161 I HN 0.681 nan 8.210 nan 0.000 0.426 162 Y N 5.523 125.701 120.300 -0.202 0.000 2.331 162 Y HA 0.658 5.209 4.550 0.000 0.000 0.338 162 Y C 0.024 175.688 175.900 -0.393 0.000 0.976 162 Y CA -0.489 57.419 58.100 -0.320 0.000 1.137 162 Y CB 1.445 39.459 38.460 -0.744 0.000 1.172 162 Y HN 0.647 nan 8.280 nan 0.000 0.478 163 T N 2.264 116.613 114.554 -0.342 0.000 2.648 163 T HA 0.393 4.743 4.350 0.000 0.000 0.304 163 T C -0.711 173.709 174.700 -0.466 0.000 1.312 163 T CA -0.112 61.422 62.100 -0.943 0.000 1.023 163 T CB 0.521 69.104 68.868 -0.476 0.000 1.612 163 T HN 0.619 nan 8.240 nan 0.000 0.487 164 T N 0.462 114.836 114.554 -0.300 0.000 2.828 164 T HA 0.394 4.744 4.350 0.000 0.000 0.290 164 T C 1.268 176.038 174.700 0.117 0.000 1.019 164 T CA -0.313 61.832 62.100 0.076 0.000 1.031 164 T CB 0.519 69.452 68.868 0.108 0.000 1.001 164 T HN 0.669 nan 8.240 nan 0.000 0.531 165 K N 0.638 121.131 120.400 0.156 0.000 2.032 165 K HA -0.154 4.166 4.320 0.000 0.000 0.209 165 K C 2.387 179.036 176.600 0.082 0.000 1.048 165 K CA 1.838 58.198 56.287 0.122 0.000 0.927 165 K CB -0.217 32.343 32.500 0.101 0.000 0.712 165 K HN 0.655 nan 8.250 nan 0.000 0.441 166 E N 0.783 121.021 120.200 0.064 0.000 2.077 166 E HA -0.139 4.211 4.350 0.000 0.000 0.193 166 E C 1.867 178.488 176.600 0.036 0.000 0.989 166 E CA 1.219 57.641 56.400 0.036 0.000 0.800 166 E CB 0.145 29.856 29.700 0.018 0.000 0.746 166 E HN 0.082 nan 8.360 nan 0.000 0.452 167 K N -0.061 120.369 120.400 0.049 0.000 2.155 167 K HA 0.060 4.380 4.320 0.000 0.000 0.203 167 K C 2.023 178.705 176.600 0.136 0.000 1.052 167 K CA 1.022 57.355 56.287 0.077 0.000 0.948 167 K CB -0.272 32.321 32.500 0.156 0.000 0.728 167 K HN 0.132 nan 8.250 nan 0.000 0.448 168 A N 1.532 124.429 122.820 0.129 0.000 1.930 168 A HA -0.037 4.283 4.320 0.000 0.000 0.217 168 A C 2.405 180.078 177.584 0.150 0.000 1.175 168 A CA 1.795 53.926 52.037 0.158 0.000 0.627 168 A CB -0.493 18.610 19.000 0.173 0.000 0.815 168 A HN 0.268 nan 8.150 nan 0.000 0.443 169 A N -0.313 122.564 122.820 0.095 0.000 1.902 169 A HA -0.052 4.269 4.320 0.000 0.000 0.217 169 A C 2.135 179.778 177.584 0.098 0.000 1.181 169 A CA 1.799 53.872 52.037 0.061 0.000 0.623 169 A CB -0.599 18.413 19.000 0.020 0.000 0.818 169 A HN 0.728 nan 8.150 nan 0.000 0.443 170 L N -0.316 120.955 121.223 0.080 0.000 2.027 170 L HA -0.035 4.305 4.340 0.000 0.000 0.206 170 L C 2.225 179.154 176.870 0.098 0.000 1.074 170 L CA 1.663 56.543 54.840 0.067 0.000 0.745 170 L CB -0.584 41.487 42.059 0.019 0.000 0.898 170 L HN 0.377 nan 8.230 nan 0.000 0.433 171 L N -1.591 119.707 121.223 0.125 0.000 2.131 171 L HA -0.242 4.098 4.340 0.000 0.000 0.210 171 L C 2.488 179.420 176.870 0.105 0.000 1.092 171 L CA 1.364 56.279 54.840 0.126 0.000 0.759 171 L CB -0.730 41.424 42.059 0.159 0.000 0.903 171 L HN 0.390 nan 8.230 nan 0.000 0.435 172 Y N 1.329 121.638 120.300 0.015 0.000 2.081 172 Y HA -0.359 4.192 4.550 0.000 0.000 0.280 172 Y C 2.570 178.445 175.900 -0.042 0.000 1.163 172 Y CA 1.907 59.997 58.100 -0.018 0.000 1.135 172 Y CB -0.051 38.411 38.460 0.003 0.000 0.970 172 Y HN 0.021 nan 8.280 nan 0.000 0.498 173 K N -0.327 120.158 120.400 0.142 0.000 2.057 173 K HA -0.134 4.186 4.320 0.000 0.000 0.206 173 K C 2.074 178.655 176.600 -0.032 0.000 1.050 173 K CA 1.353 57.662 56.287 0.038 0.000 0.935 173 K CB -0.100 32.459 32.500 0.098 0.000 0.715 173 K HN 0.153 nan 8.250 nan 0.000 0.439 174 K N 1.003 121.414 120.400 0.019 0.000 2.057 174 K HA 0.005 4.325 4.320 0.000 0.000 0.206 174 K C 1.600 178.220 176.600 0.034 0.000 1.050 174 K CA 0.788 57.113 56.287 0.064 0.000 0.935 174 K CB -0.342 32.236 32.500 0.131 0.000 0.715 174 K HN 0.134 nan 8.250 nan 0.000 0.439 178 K N 0.394 120.590 120.400 -0.340 0.000 2.063 178 K HA -0.072 4.249 4.320 0.000 0.000 0.208 178 K C 1.085 177.230 176.600 -0.759 0.000 1.048 178 K CA 2.104 57.989 56.287 -0.669 0.000 0.928 178 K CB -0.283 31.480 32.500 -1.229 0.000 0.713 178 K HN 0.355 nan 8.250 nan 0.000 0.442 179 Y N 0.272 120.389 120.300 -0.305 0.000 2.485 179 Y HA 0.268 4.819 4.550 0.000 0.000 0.260 179 Y C 0.053 175.918 175.900 -0.058 0.000 1.173 179 Y CA -0.008 57.968 58.100 -0.207 0.000 1.252 179 Y CB 0.424 38.704 38.460 -0.300 0.000 1.123 179 Y HN -0.088 nan 8.280 nan 0.000 0.524 180 S N 0.509 116.209 115.700 -0.001 0.000 3.559 180 S HA -0.166 4.304 4.470 0.000 0.000 0.369 180 S C 0.249 174.873 174.600 0.040 0.000 0.987 180 S CA 0.300 58.510 58.200 0.016 0.000 1.187 180 S CB -2.429 60.804 63.200 0.055 0.000 0.914 180 S HN 0.409 nan 8.310 nan 0.000 0.480 181 V N -0.880 119.045 119.914 0.018 0.000 2.788 181 V HA 0.159 4.279 4.120 0.000 0.000 0.307 181 V C 1.572 177.701 176.094 0.059 0.000 1.069 181 V CA 0.680 63.016 62.300 0.059 0.000 1.173 181 V CB 0.524 32.349 31.823 0.005 0.000 0.925 181 V HN 0.480 nan 8.190 nan 0.000 0.492 182 T N 3.707 118.322 114.554 0.100 0.000 2.788 182 T HA 0.078 4.428 4.350 0.000 0.000 0.268 182 T C 0.033 174.855 174.700 0.203 0.000 1.044 182 T CA 2.247 64.411 62.100 0.107 0.000 1.139 182 T CB -0.358 68.566 68.868 0.094 0.000 0.867 182 T HN 0.852 nan 8.240 nan 0.000 0.454 183 F N -0.422 119.550 119.950 0.037 0.000 2.672 183 F HA 0.605 5.132 4.527 0.000 0.000 0.311 183 F C -2.119 173.754 175.800 0.122 0.000 1.113 183 F CA -1.745 56.292 58.000 0.062 0.000 0.996 183 F CB 1.240 40.282 39.000 0.069 0.000 1.286 183 F HN -0.083 nan 8.300 nan 0.000 0.441 184 I N 4.229 124.308 120.570 -0.818 0.000 2.722 184 I HA 0.739 4.909 4.170 0.000 0.000 0.295 184 I C -1.580 174.203 176.117 -0.555 0.000 1.161 184 I CA -0.221 60.788 61.300 -0.486 0.000 1.032 184 I CB 2.128 39.894 38.000 -0.390 0.000 1.244 184 I HN 0.754 nan 8.210 nan 0.000 0.421 185 S N 6.274 122.010 115.700 0.060 0.000 2.569 185 S HA 0.697 5.167 4.470 0.000 0.000 0.280 185 S C -0.932 173.868 174.600 0.333 0.000 1.111 185 S CA -0.913 57.434 58.200 0.245 0.000 0.887 185 S CB 2.195 65.691 63.200 0.494 0.000 1.095 185 S HN 0.810 nan 8.310 nan 0.000 0.476 186 R N 1.096 121.608 120.500 0.019 0.000 2.599 186 R HA 0.541 4.881 4.340 0.000 0.000 0.295 186 R C -1.361 174.797 176.300 -0.236 0.000 0.963 186 R CA -0.469 55.655 56.100 0.041 0.000 0.883 186 R CB 0.986 31.269 30.300 -0.028 0.000 1.171 186 R HN 0.903 nan 8.270 nan 0.000 0.450 187 H N 2.223 121.402 119.070 0.181 0.000 2.717 187 H HA 0.253 4.809 4.556 0.000 0.000 0.366 187 H C -0.641 174.805 175.328 0.197 0.000 1.132 187 H CA -1.080 55.065 56.048 0.162 0.000 1.180 187 H CB 1.870 31.716 29.762 0.140 0.000 1.678 187 H HN 0.525 nan 8.280 nan 0.000 0.537 188 N N 1.127 119.995 118.700 0.280 0.000 2.492 188 N HA 0.016 4.756 4.740 0.000 0.000 0.262 188 N C -0.212 175.517 175.510 0.365 0.000 1.202 188 N CA 0.367 53.565 53.050 0.247 0.000 0.926 188 N CB 1.306 39.869 38.487 0.127 0.000 1.078 188 N HN 0.440 nan 8.380 nan 0.000 0.454 189 S N 2.872 118.811 115.700 0.399 0.000 2.511 189 S HA 0.223 4.694 4.470 0.000 0.000 0.233 189 S C -1.042 173.881 174.600 0.538 0.000 1.104 189 S CA -0.525 58.005 58.200 0.549 0.000 1.129 189 S CB -0.418 63.236 63.200 0.756 0.000 1.159 189 S HN 0.579 nan 8.310 nan 0.000 0.451 190 Y N 2.785 123.205 120.300 0.200 0.000 3.168 190 Y HA -0.279 4.271 4.550 0.000 0.000 0.207 190 Y C 1.013 176.842 175.900 -0.118 0.000 1.280 190 Y CA 0.910 59.068 58.100 0.096 0.000 1.235 190 Y CB -1.905 36.689 38.460 0.223 0.000 1.370 190 Y HN 0.987 nan 8.280 nan 0.000 0.537 191 N N -1.444 117.235 118.700 -0.035 0.000 2.909 191 N HA -0.233 4.507 4.740 0.000 0.000 0.242 191 N C -0.198 175.155 175.510 -0.262 0.000 0.975 191 N CA 1.911 54.859 53.050 -0.170 0.000 0.921 191 N CB -0.592 37.763 38.487 -0.219 0.000 1.112 191 N HN 0.772 nan 8.380 nan 0.000 0.581 192 H N -1.395 117.839 119.070 0.274 0.000 3.117 192 H HA 0.623 5.179 4.556 0.000 0.000 0.288 192 H C -0.168 175.363 175.328 0.338 0.000 1.604 192 H CA -0.571 55.651 56.048 0.290 0.000 1.488 192 H CB 0.452 30.392 29.762 0.297 0.000 1.813 192 H HN 0.055 nan 8.280 nan 0.000 0.817 193 N N -0.283 118.718 118.700 0.500 0.000 2.229 193 N HA 0.410 5.150 4.740 0.000 0.000 0.298 193 N C -0.865 174.955 175.510 0.517 0.000 1.114 193 N CA -0.529 52.777 53.050 0.427 0.000 0.776 193 N CB 2.110 40.764 38.487 0.279 0.000 1.501 193 N HN 0.357 nan 8.380 nan 0.000 0.474 194 I N 1.596 122.444 120.570 0.464 0.000 2.404 194 I HA 0.375 4.546 4.170 0.000 0.000 0.293 194 I C -0.478 175.928 176.117 0.483 0.000 0.992 194 I CA -0.674 60.887 61.300 0.436 0.000 1.149 194 I CB 1.440 39.612 38.000 0.288 0.000 1.315 194 I HN 0.169 nan 8.210 nan 0.000 0.446 195 L N 6.056 127.568 121.223 0.482 0.000 2.307 195 L HA 0.488 4.828 4.340 0.000 0.000 0.282 195 L C -0.905 176.340 176.870 0.626 0.000 1.051 195 L CA -0.517 54.655 54.840 0.553 0.000 0.804 195 L CB 1.457 43.816 42.059 0.500 0.000 1.197 195 L HN 0.450 nan 8.230 nan 0.000 0.431 196 F N 4.768 125.020 119.950 0.503 0.000 2.547 196 F HA 0.693 5.220 4.527 0.000 0.000 0.316 196 F C -1.121 174.955 175.800 0.460 0.000 1.121 196 F CA -0.872 57.345 58.000 0.361 0.000 0.911 196 F CB 1.345 40.565 39.000 0.367 0.000 1.179 196 F HN 0.283 nan 8.300 nan 0.000 0.443 197 F N 4.628 124.312 119.950 -0.442 0.000 2.654 197 F HA 0.760 5.287 4.527 0.000 0.000 0.308 197 F C -2.320 173.285 175.800 -0.325 0.000 1.108 197 F CA -1.407 56.432 58.000 -0.269 0.000 0.957 197 F CB 1.310 40.260 39.000 -0.083 0.000 1.309 197 F HN 0.341 nan 8.300 nan 0.000 0.446 198 L N 2.170 123.423 121.223 0.050 0.000 2.334 198 L HA 0.775 5.115 4.340 0.000 0.000 0.276 198 L C -0.245 176.734 176.870 0.182 0.000 1.014 198 L CA -0.752 54.106 54.840 0.031 0.000 0.815 198 L CB 2.491 44.591 42.059 0.067 0.000 1.268 198 L HN 0.941 nan 8.230 nan 0.000 0.428 199 T N -1.910 112.756 114.554 0.186 0.000 2.885 199 T HA 0.461 4.812 4.350 0.000 0.000 0.285 199 T C -2.102 172.665 174.700 0.112 0.000 1.019 199 T CA -1.809 60.435 62.100 0.240 0.000 1.010 199 T CB 2.072 71.203 68.868 0.440 0.000 1.022 199 T HN 0.378 nan 8.240 nan 0.000 0.466 200 P HA 0.072 nan 4.420 nan 0.000 0.231 200 P C -0.041 177.042 177.300 -0.361 0.000 1.168 200 P CA 0.671 63.659 63.100 -0.185 0.000 0.779 200 P CB 0.147 31.680 31.700 -0.279 0.000 0.844 201 H N -0.215 118.907 119.070 0.088 0.000 2.771 201 H HA 0.436 4.992 4.556 0.000 0.000 0.367 201 H C 0.448 175.683 175.328 -0.155 0.000 1.172 201 H CA -0.721 55.301 56.048 -0.043 0.000 1.186 201 H CB 1.724 31.439 29.762 -0.077 0.000 1.790 201 H HN -0.115 nan 8.280 nan 0.000 0.556 202 R N 1.089 121.526 120.500 -0.105 0.000 2.457 202 R HA 0.381 4.722 4.340 0.000 0.000 0.284 202 R C -0.282 175.794 176.300 -0.372 0.000 1.024 202 R CA -0.507 55.525 56.100 -0.114 0.000 1.025 202 R CB 0.899 31.181 30.300 -0.029 0.000 1.063 202 R HN 0.576 nan 8.270 nan 0.000 0.493 203 H N 1.178 120.386 119.070 0.230 0.000 2.961 203 H HA 0.297 4.853 4.556 0.000 0.000 0.371 203 H C -0.352 175.101 175.328 0.208 0.000 1.190 203 H CA -0.967 55.176 56.048 0.159 0.000 1.138 203 H CB 1.811 31.555 29.762 -0.030 0.000 1.816 203 H HN 0.307 nan 8.280 nan 0.000 0.551 204 R N 0.542 121.184 120.500 0.237 0.000 2.543 204 R HA 0.098 4.439 4.340 0.000 0.000 0.277 204 R C 1.189 177.596 176.300 0.177 0.000 1.074 204 R CA -0.320 55.898 56.100 0.197 0.000 1.076 204 R CB 1.024 31.407 30.300 0.139 0.000 0.993 204 R HN 0.300 nan 8.270 nan 0.000 0.459 205 V N 1.721 121.777 119.914 0.237 0.000 2.392 205 V HA -0.304 3.816 4.120 0.000 0.000 0.249 205 V C 2.248 178.387 176.094 0.075 0.000 1.059 205 V CA 2.460 64.872 62.300 0.188 0.000 1.051 205 V CB -0.591 31.351 31.823 0.197 0.000 0.658 205 V HN 0.970 nan 8.190 nan 0.000 0.455 206 S N 0.929 116.696 115.700 0.113 0.000 2.399 206 S HA -0.128 4.342 4.470 0.000 0.000 0.231 206 S C 2.079 176.729 174.600 0.084 0.000 1.022 206 S CA 1.219 59.490 58.200 0.118 0.000 0.983 206 S CB -0.506 62.791 63.200 0.162 0.000 0.803 206 S HN 0.596 nan 8.310 nan 0.000 0.480 207 A N 2.328 125.187 122.820 0.066 0.000 1.898 207 A HA 0.079 4.399 4.320 0.000 0.000 0.216 207 A C 2.188 179.799 177.584 0.045 0.000 1.181 207 A CA 1.349 53.430 52.037 0.073 0.000 0.620 207 A CB -0.631 18.428 19.000 0.099 0.000 0.819 207 A HN 0.491 nan 8.150 nan 0.000 0.442 208 I N 0.598 121.088 120.570 -0.133 0.000 2.179 208 I HA -0.208 3.962 4.170 0.000 0.000 0.242 208 I C 2.223 178.361 176.117 0.036 0.000 1.088 208 I CA 1.876 63.069 61.300 -0.178 0.000 1.357 208 I CB -1.849 35.851 38.000 -0.499 0.000 1.051 208 I HN 0.430 nan 8.210 nan 0.000 0.409 209 N N 1.790 120.503 118.700 0.021 0.000 2.069 209 N HA -0.206 4.534 4.740 0.000 0.000 0.191 209 N C 1.502 177.049 175.510 0.061 0.000 1.031 209 N CA 1.663 54.733 53.050 0.033 0.000 0.852 209 N CB -0.147 38.369 38.487 0.048 0.000 1.018 209 N HN 0.239 nan 8.380 nan 0.000 0.423 210 N N -0.692 118.067 118.700 0.098 0.000 2.166 210 N HA -0.176 4.564 4.740 0.000 0.000 0.186 210 N C 1.409 177.004 175.510 0.141 0.000 1.019 210 N CA 0.774 53.891 53.050 0.111 0.000 0.856 210 N CB -0.591 37.965 38.487 0.115 0.000 0.993 210 N HN 0.440 nan 8.380 nan 0.000 0.426 211 Y N 1.567 121.909 120.300 0.071 0.000 2.163 211 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 211 Y C 2.284 178.241 175.900 0.095 0.000 1.136 211 Y CA 1.456 59.605 58.100 0.080 0.000 1.147 211 Y CB -0.647 37.895 38.460 0.135 0.000 0.987 211 Y HN 0.059 nan 8.280 nan 0.000 0.509 212 A N 0.362 123.198 122.820 0.027 0.000 1.892 212 A HA -0.312 4.008 4.320 0.000 0.000 0.218 212 A C 2.101 179.787 177.584 0.171 0.000 1.188 212 A CA 2.298 54.344 52.037 0.015 0.000 0.631 212 A CB -0.865 18.086 19.000 -0.082 0.000 0.822 212 A HN 0.697 nan 8.150 nan 0.000 0.447 213 Q N -1.060 118.818 119.800 0.129 0.000 2.297 213 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 213 Q C 2.076 178.119 176.000 0.071 0.000 0.962 213 Q CA 1.288 57.209 55.803 0.197 0.000 0.879 213 Q CB -0.102 28.711 28.738 0.125 0.000 0.947 213 Q HN 0.750 nan 8.270 nan 0.000 0.462 214 K N 0.941 121.330 120.400 -0.018 0.000 2.097 214 K HA -0.127 4.193 4.320 0.000 0.000 0.205 214 K C 1.773 178.306 176.600 -0.113 0.000 1.050 214 K CA 0.885 57.136 56.287 -0.059 0.000 0.938 214 K CB 0.104 32.568 32.500 -0.060 0.000 0.718 214 K HN 0.162 nan 8.250 nan 0.000 0.442 215 L N 0.069 121.175 121.223 -0.195 0.000 2.095 215 L HA 0.003 4.343 4.340 0.000 0.000 0.204 215 L C 0.818 177.577 176.870 -0.184 0.000 1.080 215 L CA 0.123 54.837 54.840 -0.209 0.000 0.759 215 L CB 0.119 42.000 42.059 -0.297 0.000 0.914 215 L HN 0.215 nan 8.230 nan 0.000 0.439 216 C N -1.672 117.499 119.300 -0.216 0.000 3.080 216 C HA 0.513 4.974 4.460 0.000 0.000 0.307 216 C C 0.303 175.031 174.990 -0.436 0.000 1.311 216 C CA -0.937 57.811 59.018 -0.451 0.000 1.533 216 C CB 1.793 28.989 27.740 -0.907 0.000 1.970 216 C HN 0.121 nan 8.230 nan 0.000 0.467 217 T N 1.431 115.737 114.554 -0.412 0.000 2.909 217 T HA 0.640 4.990 4.350 0.000 0.000 0.289 217 T C -0.907 173.491 174.700 -0.505 0.000 1.005 217 T CA 0.257 62.203 62.100 -0.257 0.000 1.084 217 T CB 0.226 69.019 68.868 -0.124 0.000 0.975 217 T HN 0.409 nan 8.240 nan 0.000 0.509 218 F N 0.291 120.216 119.950 -0.040 0.000 2.563 218 F HA 0.355 4.882 4.527 0.000 0.000 0.316 218 F C 1.555 177.344 175.800 -0.018 0.000 1.076 218 F CA -1.020 56.945 58.000 -0.058 0.000 0.921 218 F CB 1.797 40.733 39.000 -0.106 0.000 1.209 218 F HN 0.626 nan 8.300 nan 0.000 0.462 219 S N 1.720 117.526 115.700 0.177 0.000 2.371 219 S HA 0.035 4.505 4.470 0.000 0.000 0.224 219 S C 0.033 174.792 174.600 0.265 0.000 1.029 219 S CA 0.658 58.967 58.200 0.182 0.000 0.978 219 S CB -0.406 62.903 63.200 0.182 0.000 0.833 219 S HN 0.571 nan 8.310 nan 0.000 0.466 220 F N -0.811 119.164 119.950 0.042 0.000 2.631 220 F HA 0.811 5.338 4.527 0.000 0.000 0.308 220 F C -1.589 174.154 175.800 -0.095 0.000 1.097 220 F CA -1.639 56.331 58.000 -0.050 0.000 0.952 220 F CB 1.679 40.583 39.000 -0.159 0.000 1.307 220 F HN 0.085 nan 8.300 nan 0.000 0.450 221 L N 4.479 125.551 121.223 -0.252 0.000 2.580 221 L HA 0.674 5.014 4.340 0.000 0.000 0.266 221 L C -2.034 174.728 176.870 -0.180 0.000 0.955 221 L CA -0.274 54.285 54.840 -0.468 0.000 0.886 221 L CB 1.819 43.420 42.059 -0.764 0.000 1.263 221 L HN 0.730 nan 8.230 nan 0.000 0.406 222 I N 4.687 125.185 120.570 -0.122 0.000 2.410 222 I HA 0.465 4.635 4.170 0.000 0.000 0.286 222 I C -0.905 175.291 176.117 0.132 0.000 1.009 222 I CA -0.407 60.911 61.300 0.029 0.000 1.111 222 I CB 1.652 39.674 38.000 0.036 0.000 1.262 222 I HN 0.528 nan 8.210 nan 0.000 0.443 223 C N 5.723 125.126 119.300 0.171 0.000 2.319 223 C HA 0.604 5.065 4.460 0.000 0.000 0.323 223 C C 0.042 175.172 174.990 0.232 0.000 1.277 223 C CA -0.895 58.255 59.018 0.220 0.000 1.517 223 C CB 0.528 28.330 27.740 0.104 0.000 2.206 223 C HN 0.698 nan 8.230 nan 0.000 0.486 224 K N 1.200 121.738 120.400 0.231 0.000 2.469 224 K HA 0.614 4.934 4.320 0.000 0.000 0.254 224 K C 0.122 176.707 176.600 -0.025 0.000 0.939 224 K CA -0.365 55.951 56.287 0.048 0.000 0.812 224 K CB 2.218 34.658 32.500 -0.099 0.000 1.301 224 K HN 0.834 nan 8.250 nan 0.000 0.433 225 G N 0.578 109.336 108.800 -0.070 0.000 2.544 225 G HA2 0.312 4.272 3.960 0.000 0.000 0.242 225 G HA3 0.312 4.272 3.960 0.000 0.000 0.242 225 G C -0.542 174.159 174.900 -0.333 0.000 1.247 225 G CA -0.362 44.583 45.100 -0.259 0.000 0.840 225 G HN 0.240 nan 8.290 nan 0.000 0.578 226 V N 2.687 122.356 119.914 -0.408 0.000 2.384 226 V HA 0.173 4.294 4.120 0.000 0.000 0.287 226 V C 0.448 176.412 176.094 -0.217 0.000 1.020 226 V CA -0.859 61.277 62.300 -0.274 0.000 0.850 226 V CB 1.494 33.187 31.823 -0.215 0.000 0.987 226 V HN 0.750 nan 8.190 nan 0.000 0.436 227 N N 2.696 121.316 118.700 -0.133 0.000 2.333 227 N HA 0.036 4.777 4.740 0.000 0.000 0.178 227 N C 0.427 175.917 175.510 -0.034 0.000 1.018 227 N CA 0.751 53.751 53.050 -0.084 0.000 0.882 227 N CB 0.265 38.722 38.487 -0.051 0.000 0.984 227 N HN 0.440 nan 8.380 nan 0.000 0.434 228 K N 1.679 122.082 120.400 0.004 0.000 2.484 228 K HA 0.217 4.537 4.320 0.000 0.000 0.226 228 K C 0.248 176.816 176.600 -0.053 0.000 1.031 228 K CA -0.119 56.170 56.287 0.003 0.000 1.026 228 K CB 1.385 33.933 32.500 0.079 0.000 1.412 228 K HN 0.041 nan 8.250 nan 0.000 0.492 229 E N 0.330 120.541 120.200 0.018 0.000 2.017 229 E HA -0.215 4.135 4.350 0.000 0.000 0.193 229 E C 1.569 178.232 176.600 0.104 0.000 0.997 229 E CA 1.446 57.929 56.400 0.139 0.000 0.804 229 E CB -0.310 29.467 29.700 0.128 0.000 0.757 229 E HN 0.533 nan 8.360 nan 0.000 0.448 230 Y N 1.323 121.586 120.300 -0.061 0.000 2.181 230 Y HA -0.080 4.471 4.550 0.000 0.000 0.288 230 Y C 0.741 176.509 175.900 -0.220 0.000 1.146 230 Y CA 0.926 58.966 58.100 -0.099 0.000 1.164 230 Y CB -0.170 38.241 38.460 -0.082 0.000 0.982 230 Y HN -0.115 nan 8.280 nan 0.000 0.515 234 S N 1.096 116.372 115.700 -0.706 0.000 2.353 234 S HA -0.205 4.265 4.470 0.000 0.000 0.222 234 S C 2.130 176.431 174.600 -0.498 0.000 1.035 234 S CA 2.284 60.105 58.200 -0.632 0.000 1.025 234 S CB -0.743 62.049 63.200 -0.680 0.000 0.902 234 S HN 0.716 nan 8.310 nan 0.000 0.440 235 A N 1.203 123.752 122.820 -0.451 0.000 1.940 235 A HA 0.016 4.336 4.320 0.000 0.000 0.219 235 A C 2.153 179.618 177.584 -0.198 0.000 1.176 235 A CA 1.528 53.443 52.037 -0.203 0.000 0.631 235 A CB -0.806 18.160 19.000 -0.056 0.000 0.814 235 A HN 0.604 nan 8.150 nan 0.000 0.446 236 L N 0.079 120.988 121.223 -0.523 0.000 2.456 236 L HA -0.088 4.252 4.340 0.000 0.000 0.224 236 L C 2.453 179.162 176.870 -0.269 0.000 1.148 236 L CA 1.407 55.876 54.840 -0.619 0.000 0.825 236 L CB -0.430 40.876 42.059 -1.255 0.000 0.937 236 L HN 0.664 nan 8.230 nan 0.000 0.450 237 T N -3.833 110.534 114.554 -0.311 0.000 3.060 237 T HA 0.147 4.498 4.350 0.000 0.000 0.249 237 T C 0.892 175.567 174.700 -0.041 0.000 1.079 237 T CA -0.227 61.781 62.100 -0.154 0.000 1.013 237 T CB 0.195 68.888 68.868 -0.291 0.000 0.975 237 T HN 0.155 nan 8.240 nan 0.000 0.518 238 R N 1.406 121.900 120.500 -0.009 0.000 2.740 238 R HA 0.408 4.748 4.340 0.000 0.000 0.282 238 R C -1.136 175.183 176.300 0.032 0.000 0.969 238 R CA -1.017 55.087 56.100 0.007 0.000 0.918 238 R CB 0.981 31.272 30.300 -0.016 0.000 1.175 238 R HN 0.110 nan 8.270 nan 0.000 0.464 239 D N 3.299 123.679 120.400 -0.033 0.000 3.046 239 D HA -0.088 4.552 4.640 0.000 0.000 0.213 239 D C -1.303 174.901 176.300 -0.160 0.000 1.074 239 D CA -0.319 53.614 54.000 -0.112 0.000 0.785 239 D CB 0.758 41.510 40.800 -0.080 0.000 1.160 239 D HN 0.292 nan 8.370 nan 0.000 0.524 240 P HA 0.126 nan 4.420 nan 0.000 0.257 240 P C -0.371 176.479 177.300 -0.750 0.000 1.325 240 P CA -0.077 62.641 63.100 -0.637 0.000 0.850 240 P CB -0.118 31.075 31.700 -0.846 0.000 1.324 241 F N 0.799 120.690 119.950 -0.098 0.000 2.450 241 F HA 0.526 5.053 4.527 0.000 0.000 0.328 241 F C 1.017 176.804 175.800 -0.022 0.000 1.068 241 F CA -0.420 57.546 58.000 -0.056 0.000 1.007 241 F CB 1.464 40.431 39.000 -0.054 0.000 1.251 241 F HN -0.194 nan 8.300 nan 0.000 0.492 242 S N -0.704 115.144 115.700 0.247 0.000 2.547 242 S HA 0.591 5.062 4.470 0.000 0.000 0.270 242 S C -1.422 173.295 174.600 0.195 0.000 1.150 242 S CA -1.094 57.201 58.200 0.159 0.000 0.850 242 S CB 1.097 64.338 63.200 0.068 0.000 1.118 242 S HN 0.365 nan 8.310 nan 0.000 0.461 243 V N 2.866 122.849 119.914 0.115 0.000 2.555 243 V HA 0.227 4.347 4.120 0.000 0.000 0.286 243 V C 0.914 176.981 176.094 -0.045 0.000 1.044 243 V CA -0.021 62.258 62.300 -0.034 0.000 1.026 243 V CB 0.241 32.069 31.823 0.008 0.000 0.981 243 V HN 0.929 nan 8.190 nan 0.000 0.480 244 I N 2.927 123.431 120.570 -0.111 0.000 2.512 244 I HA 0.152 4.323 4.170 0.000 0.000 0.247 244 I C 0.891 176.937 176.117 -0.118 0.000 1.094 244 I CA 0.619 61.868 61.300 -0.086 0.000 1.427 244 I CB 0.319 38.270 38.000 -0.081 0.000 1.149 244 I HN 0.826 nan 8.210 nan 0.000 0.438 245 E N 1.234 121.323 120.200 -0.185 0.000 2.412 245 E HA 0.539 4.889 4.350 0.000 0.000 0.279 245 E C -1.390 175.150 176.600 -0.099 0.000 0.984 245 E CA -0.914 55.378 56.400 -0.180 0.000 0.788 245 E CB 2.128 31.617 29.700 -0.352 0.000 1.277 245 E HN 0.239 nan 8.360 nan 0.000 0.455 246 E N 0.541 120.772 120.200 0.051 0.000 2.412 246 E HA 0.362 4.713 4.350 0.000 0.000 0.279 246 E C -0.697 175.997 176.600 0.156 0.000 0.984 246 E CA -0.978 55.504 56.400 0.137 0.000 0.788 246 E CB 1.586 31.430 29.700 0.239 0.000 1.277 246 E HN 0.283 nan 8.360 nan 0.000 0.455 247 S N -0.006 115.700 115.700 0.011 0.000 2.489 247 S HA 0.078 4.548 4.470 0.000 0.000 0.228 247 S C 0.144 174.838 174.600 0.156 0.000 0.995 247 S CA 0.246 58.478 58.200 0.054 0.000 0.934 247 S CB -0.183 62.964 63.200 -0.088 0.000 0.771 247 S HN 0.390 nan 8.310 nan 0.000 0.522 248 L N 1.602 123.016 121.223 0.319 0.000 2.470 248 L HA 0.486 4.826 4.340 0.000 0.000 0.268 248 L C -3.052 174.023 176.870 0.342 0.000 0.964 248 L CA -2.119 52.898 54.840 0.296 0.000 0.839 248 L CB 1.577 43.792 42.059 0.259 0.000 1.276 248 L HN -0.267 nan 8.230 nan 0.000 0.403 249 P HA 0.292 nan 4.420 nan 0.000 0.262 249 P C 0.676 178.124 177.300 0.247 0.000 1.199 249 P CA 1.034 64.269 63.100 0.226 0.000 0.763 249 P CB 0.738 32.537 31.700 0.165 0.000 0.790 250 G N 2.700 111.660 108.800 0.266 0.000 2.205 250 G HA2 -0.161 3.800 3.960 0.000 0.000 0.261 250 G HA3 -0.161 3.800 3.960 0.000 0.000 0.261 250 G C 0.825 175.845 174.900 0.200 0.000 0.980 250 G CA 0.405 45.653 45.100 0.245 0.000 0.632 250 G HN 0.924 nan 8.290 nan 0.000 0.533 251 G N -0.064 108.779 108.800 0.071 0.000 2.652 251 G HA2 -0.187 3.774 3.960 0.000 0.000 0.318 251 G HA3 -0.187 3.774 3.960 0.000 0.000 0.318 251 G C 0.931 175.423 174.900 -0.679 0.000 1.295 251 G CA 1.238 45.903 45.100 -0.725 0.000 0.999 251 G HN 1.246 nan 8.290 nan 0.000 0.548 252 L N 1.352 121.938 121.223 -1.061 0.000 2.552 252 L HA 0.196 4.537 4.340 0.000 0.000 0.227 252 L C 2.658 179.549 176.870 0.035 0.000 1.146 252 L CA 1.798 56.400 54.840 -0.396 0.000 0.858 252 L CB -0.243 41.643 42.059 -0.288 0.000 0.969 252 L HN 0.525 nan 8.230 nan 0.000 0.451 253 K N -0.455 120.018 120.400 0.121 0.000 2.228 253 K HA -0.018 4.302 4.320 0.000 0.000 0.202 253 K C 1.246 177.883 176.600 0.061 0.000 1.051 253 K CA 0.736 57.156 56.287 0.221 0.000 0.960 253 K CB 0.184 32.822 32.500 0.229 0.000 0.743 253 K HN 0.249 nan 8.250 nan 0.000 0.458 254 E N -0.483 119.691 120.200 -0.043 0.000 2.473 254 E HA 0.100 4.450 4.350 0.000 0.000 0.204 254 E C 0.051 176.316 176.600 -0.558 0.000 0.994 254 E CA 0.369 56.617 56.400 -0.254 0.000 0.945 254 E CB 0.679 30.232 29.700 -0.244 0.000 0.990 254 E HN 0.303 nan 8.360 nan 0.000 0.493 255 H N 0.431 119.454 119.070 -0.078 0.000 2.894 255 H HA 0.197 4.754 4.556 0.000 0.000 0.367 255 H C -0.292 174.971 175.328 -0.108 0.000 1.144 255 H CA -0.804 55.190 56.048 -0.089 0.000 1.180 255 H CB 1.748 31.452 29.762 -0.097 0.000 1.758 255 H HN -0.132 nan 8.280 nan 0.000 0.541 256 D N 0.000 120.420 120.400 0.033 0.000 6.856 256 D HA 0.000 4.640 4.640 0.000 0.000 0.175 256 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 256 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 256 D HN 0.000 nan 8.370 nan 0.000 0.683