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 3iy3_1_B DATA FIRST_RESID 114 DATA SEQUENCE EIQLQQTGPE LVQPGASVKI SCKASGYSFT DYIMVWVKQS HGKGLEWIGN DATA SEQUENCE INPYHGRTAY NLKFKGKATL TVDKSSSTAF MQLNSLISED SAVFYCVRKG DATA SEQUENCE YVEGGGLDYW GQGTSVIVS 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 114 E HA 0.000 nan 4.350 nan 0.000 0.291 114 E C 0.000 176.513 176.600 -0.145 0.000 1.382 114 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 114 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 115 I N 2.982 123.372 120.570 -0.301 0.000 2.472 115 I HA 0.284 4.454 4.170 0.000 0.000 0.290 115 I C -0.958 174.712 176.117 -0.744 0.000 1.016 115 I CA -0.197 60.862 61.300 -0.402 0.000 1.348 115 I CB 0.766 38.480 38.000 -0.477 0.000 1.417 115 I HN 0.475 nan 8.210 nan 0.000 0.521 116 Q N 8.098 127.707 119.800 -0.319 0.000 2.304 116 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 116 Q C -1.369 174.729 176.000 0.163 0.000 1.035 116 Q CA -0.515 55.214 55.803 -0.125 0.000 0.781 116 Q CB 2.595 31.330 28.738 -0.005 0.000 1.261 116 Q HN 0.670 nan 8.270 nan 0.000 0.444 117 L N 2.805 124.287 121.223 0.431 0.000 2.408 117 L HA 0.284 4.624 4.340 0.000 0.000 0.257 117 L C -0.121 176.886 176.870 0.229 0.000 1.053 117 L CA -0.565 54.475 54.840 0.333 0.000 0.922 117 L CB 1.240 43.512 42.059 0.355 0.000 1.261 117 L HN 0.283 nan 8.230 nan 0.000 0.458 118 Q N 3.224 123.123 119.800 0.164 0.000 2.323 118 Q HA 0.256 4.596 4.340 0.000 0.000 0.257 118 Q C -0.361 175.712 176.000 0.122 0.000 1.022 118 Q CA 0.230 56.110 55.803 0.128 0.000 0.919 118 Q CB 1.472 30.267 28.738 0.095 0.000 1.220 118 Q HN 0.540 nan 8.270 nan 0.000 0.427 119 Q N 0.530 120.405 119.800 0.125 0.000 2.199 119 Q HA 0.335 4.675 4.340 0.000 0.000 0.232 119 Q C 0.511 176.579 176.000 0.113 0.000 0.969 119 Q CA -0.489 55.396 55.803 0.137 0.000 0.925 119 Q CB 0.945 29.771 28.738 0.147 0.000 1.198 119 Q HN 0.663 nan 8.270 nan 0.000 0.494 120 T N -2.013 112.612 114.554 0.119 0.000 2.726 120 T HA 0.371 4.721 4.350 0.000 0.000 0.294 120 T C 0.603 175.342 174.700 0.065 0.000 1.013 120 T CA -0.316 61.832 62.100 0.080 0.000 0.996 120 T CB 0.562 69.469 68.868 0.066 0.000 1.016 120 T HN 0.628 nan 8.240 nan 0.000 0.529 121 G N 0.182 109.008 108.800 0.043 0.000 2.557 121 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 121 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 121 G C -2.637 172.280 174.900 0.029 0.000 1.237 121 G CA -1.622 43.499 45.100 0.034 0.000 0.978 121 G HN 0.678 nan 8.290 nan 0.000 0.498 122 P HA 0.209 nan 4.420 nan 0.000 0.269 122 P C -0.597 176.712 177.300 0.014 0.000 1.209 122 P CA 0.220 63.331 63.100 0.019 0.000 0.776 122 P CB 0.810 32.518 31.700 0.012 0.000 0.876 123 E N 1.628 121.837 120.200 0.015 0.000 2.293 123 E HA 0.411 4.761 4.350 0.000 0.000 0.270 123 E C -1.218 175.388 176.600 0.011 0.000 0.879 123 E CA -0.727 55.677 56.400 0.007 0.000 0.756 123 E CB 2.296 31.994 29.700 -0.003 0.000 1.208 123 E HN 0.290 nan 8.360 nan 0.000 0.428 124 L N 3.431 124.658 121.223 0.006 0.000 2.343 124 L HA 0.501 4.841 4.340 0.000 0.000 0.278 124 L C -1.028 175.844 176.870 0.004 0.000 0.996 124 L CA -0.765 54.081 54.840 0.009 0.000 0.831 124 L CB 1.086 43.150 42.059 0.008 0.000 1.232 124 L HN 0.376 nan 8.230 nan 0.000 0.413 125 V N 2.512 122.429 119.914 0.006 0.000 2.823 125 V HA 0.585 4.705 4.120 0.000 0.000 0.312 125 V C -0.415 175.682 176.094 0.004 0.000 1.072 125 V CA -0.910 61.390 62.300 -0.001 0.000 0.937 125 V CB 1.922 33.739 31.823 -0.009 0.000 1.013 125 V HN 0.745 nan 8.190 nan 0.000 0.430 126 Q N 2.249 122.049 119.800 0.000 0.000 2.293 126 Q HA 0.472 4.812 4.340 0.000 0.000 0.251 126 Q C -2.486 173.516 176.000 0.003 0.000 0.930 126 Q CA -1.947 53.858 55.803 0.003 0.000 0.893 126 Q CB 0.830 29.567 28.738 -0.000 0.000 1.215 126 Q HN 0.580 nan 8.270 nan 0.000 0.425 127 P HA -0.056 nan 4.420 nan 0.000 0.269 127 P C 0.762 178.063 177.300 0.002 0.000 1.205 127 P CA 1.250 64.355 63.100 0.008 0.000 0.780 127 P CB 0.336 32.042 31.700 0.010 0.000 0.858 128 G N -0.316 108.485 108.800 0.001 0.000 2.284 128 G HA2 -0.218 3.742 3.960 0.000 0.000 0.261 128 G HA3 -0.218 3.742 3.960 0.000 0.000 0.261 128 G C 0.532 175.426 174.900 -0.010 0.000 0.997 128 G CA 0.405 45.503 45.100 -0.004 0.000 0.621 128 G HN 0.869 nan 8.290 nan 0.000 0.534 129 A N -0.523 122.290 122.820 -0.012 0.000 2.806 129 A HA 0.976 5.296 4.320 0.000 0.000 0.254 129 A C 0.603 178.170 177.584 -0.028 0.000 1.437 129 A CA 0.851 52.876 52.037 -0.019 0.000 0.903 129 A CB 0.903 19.891 19.000 -0.019 0.000 1.609 129 A HN 2.013 nan 8.150 nan 0.000 0.505 130 S N -1.240 114.438 115.700 -0.038 0.000 2.546 130 S HA 0.619 5.089 4.470 0.000 0.000 0.272 130 S C -0.502 174.057 174.600 -0.067 0.000 1.140 130 S CA -0.123 58.044 58.200 -0.054 0.000 0.920 130 S CB 0.722 63.889 63.200 -0.055 0.000 1.083 130 S HN 1.656 nan 8.310 nan 0.000 0.476 131 V N -0.452 119.407 119.914 -0.092 0.000 3.336 131 V HA 0.794 4.914 4.120 0.000 0.000 0.314 131 V C 0.048 176.068 176.094 -0.123 0.000 1.088 131 V CA -0.802 61.436 62.300 -0.102 0.000 1.033 131 V CB 1.323 33.073 31.823 -0.122 0.000 1.181 131 V HN 0.990 nan 8.190 nan 0.000 0.449 132 K N 2.403 122.732 120.400 -0.118 0.000 3.200 132 K HA 0.321 4.641 4.320 0.000 0.000 0.179 132 K C -0.500 176.042 176.600 -0.097 0.000 1.153 132 K CA -0.380 55.833 56.287 -0.123 0.000 0.836 132 K CB 0.885 33.302 32.500 -0.139 0.000 1.051 132 K HN 0.949 nan 8.250 nan 0.000 0.594 133 I N -0.150 120.363 120.570 -0.095 0.000 3.112 133 I HA 0.168 4.338 4.170 0.000 0.000 0.284 133 I C 0.224 176.402 176.117 0.101 0.000 1.227 133 I CA 0.271 61.570 61.300 -0.002 0.000 1.369 133 I CB 0.803 38.815 38.000 0.020 0.000 1.376 133 I HN 0.414 nan 8.210 nan 0.000 0.608 134 S N 4.369 120.188 115.700 0.199 0.000 2.851 134 S HA 0.711 5.181 4.470 0.000 0.000 0.313 134 S C -0.757 174.053 174.600 0.349 0.000 1.163 134 S CA -0.428 57.954 58.200 0.302 0.000 0.850 134 S CB 1.523 64.827 63.200 0.174 0.000 1.245 134 S HN 1.287 nan 8.310 nan 0.000 0.558 135 C N 1.369 120.847 119.300 0.297 0.000 3.096 135 C HA 0.538 4.998 4.460 0.000 0.000 0.391 135 C C -1.023 174.063 174.990 0.160 0.000 1.085 135 C CA -0.492 58.652 59.018 0.210 0.000 1.289 135 C CB -0.359 27.480 27.740 0.165 0.000 1.685 135 C HN 1.097 nan 8.230 nan 0.000 0.515 136 K N 4.172 124.637 120.400 0.108 0.000 2.234 136 K HA 0.738 5.058 4.320 0.000 0.000 0.282 136 K C 0.296 176.940 176.600 0.075 0.000 1.039 136 K CA 0.172 56.487 56.287 0.047 0.000 0.928 136 K CB 1.319 33.831 32.500 0.020 0.000 1.039 136 K HN 0.934 nan 8.250 nan 0.000 0.470 137 A N 2.397 125.242 122.820 0.040 0.000 2.281 137 A HA 0.723 5.043 4.320 0.000 0.000 0.329 137 A C -1.036 176.585 177.584 0.062 0.000 1.122 137 A CA -0.473 51.661 52.037 0.162 0.000 0.850 137 A CB 1.057 20.286 19.000 0.383 0.000 1.207 137 A HN 0.841 nan 8.150 nan 0.000 0.495 138 S N -1.638 114.153 115.700 0.153 0.000 2.608 138 S HA 0.594 5.064 4.470 0.000 0.000 0.285 138 S C -0.030 174.674 174.600 0.174 0.000 1.108 138 S CA 0.160 58.400 58.200 0.066 0.000 0.858 138 S CB 0.729 63.947 63.200 0.030 0.000 1.077 138 S HN 2.664 nan 8.310 nan 0.000 0.450 139 G N 0.272 109.155 108.800 0.139 0.000 2.175 139 G HA2 0.200 4.160 3.960 0.000 0.000 0.182 139 G HA3 0.200 4.160 3.960 0.000 0.000 0.182 139 G C -0.386 174.693 174.900 0.298 0.000 1.003 139 G CA 0.596 45.795 45.100 0.164 0.000 0.666 139 G HN 2.326 nan 8.290 nan 0.000 0.506 140 Y N -1.931 118.398 120.300 0.048 0.000 2.810 140 Y HA 0.723 5.273 4.550 0.000 0.000 0.355 140 Y C -0.400 175.552 175.900 0.087 0.000 1.211 140 Y CA -1.074 57.072 58.100 0.077 0.000 1.112 140 Y CB 0.424 38.964 38.460 0.134 0.000 1.383 140 Y HN 0.698 nan 8.280 nan 0.000 0.458 141 S N 1.557 117.214 115.700 -0.070 0.000 2.505 141 S HA 0.194 4.664 4.470 0.000 0.000 0.276 141 S C 0.516 174.918 174.600 -0.329 0.000 1.274 141 S CA -0.378 57.717 58.200 -0.175 0.000 1.053 141 S CB -0.081 63.078 63.200 -0.068 0.000 0.919 141 S HN 0.681 nan 8.310 nan 0.000 0.490 142 F N 4.630 124.303 119.950 -0.462 0.000 2.216 142 F HA -0.040 4.487 4.527 0.000 0.000 0.300 142 F C 2.440 178.182 175.800 -0.096 0.000 1.085 142 F CA 2.088 59.853 58.000 -0.392 0.000 1.326 142 F CB -0.720 38.144 39.000 -0.226 0.000 1.027 142 F HN 0.735 nan 8.300 nan 0.000 0.497 143 T N -3.439 111.042 114.554 -0.121 0.000 3.129 143 T HA -0.023 4.327 4.350 0.000 0.000 0.251 143 T C 1.537 176.132 174.700 -0.176 0.000 1.117 143 T CA 0.747 62.768 62.100 -0.132 0.000 1.034 143 T CB -0.366 68.564 68.868 0.103 0.000 0.968 143 T HN 0.214 nan 8.240 nan 0.000 0.526 144 D N 0.323 120.574 120.400 -0.247 0.000 2.234 144 D HA 0.040 4.680 4.640 0.000 0.000 0.205 144 D C -0.486 175.450 176.300 -0.607 0.000 0.962 144 D CA 0.590 54.289 54.000 -0.501 0.000 0.855 144 D CB 0.119 40.520 40.800 -0.665 0.000 0.951 144 D HN 0.467 nan 8.370 nan 0.000 0.500 145 Y N -0.675 119.645 120.300 0.033 0.000 2.576 145 Y HA 0.446 4.996 4.550 0.000 0.000 0.346 145 Y C 0.301 176.164 175.900 -0.063 0.000 1.018 145 Y CA -1.302 56.801 58.100 0.005 0.000 1.050 145 Y CB 1.202 39.668 38.460 0.011 0.000 1.280 145 Y HN -0.314 nan 8.280 nan 0.000 0.474 146 I N 3.165 123.801 120.570 0.110 0.000 2.662 146 I HA 0.210 4.380 4.170 0.000 0.000 0.291 146 I C -0.281 175.831 176.117 -0.008 0.000 1.046 146 I CA -0.331 60.972 61.300 0.006 0.000 1.361 146 I CB 0.496 38.497 38.000 0.001 0.000 1.429 146 I HN 0.304 nan 8.210 nan 0.000 0.558 147 M N 5.016 124.602 119.600 -0.023 0.000 2.227 147 M HA 0.435 4.915 4.480 0.000 0.000 0.335 147 M C -0.744 175.532 176.300 -0.040 0.000 1.053 147 M CA -0.642 54.620 55.300 -0.063 0.000 0.973 147 M CB 1.471 34.067 32.600 -0.007 0.000 1.623 147 M HN 0.186 nan 8.290 nan 0.000 0.434 148 V N 2.638 122.463 119.914 -0.148 0.000 2.715 148 V HA 0.533 4.653 4.120 0.000 0.000 0.310 148 V C -1.193 174.799 176.094 -0.170 0.000 1.054 148 V CA -0.606 61.707 62.300 0.020 0.000 0.928 148 V CB 2.278 34.116 31.823 0.025 0.000 1.007 148 V HN 0.862 nan 8.190 nan 0.000 0.437 149 W N 2.129 123.446 121.300 0.028 0.000 2.689 149 W HA 0.805 5.465 4.660 0.000 0.000 0.340 149 W C -0.821 175.721 176.519 0.038 0.000 1.060 149 W CA -0.596 56.756 57.345 0.012 0.000 1.218 149 W CB 1.971 31.413 29.460 -0.031 0.000 1.410 149 W HN 0.310 nan 8.180 nan 0.000 0.528 150 V N 2.027 122.142 119.914 0.335 0.000 2.808 150 V HA 0.347 4.467 4.120 0.000 0.000 0.308 150 V C -0.688 175.544 176.094 0.229 0.000 1.099 150 V CA -1.710 60.763 62.300 0.289 0.000 0.920 150 V CB 1.825 33.881 31.823 0.388 0.000 1.014 150 V HN 0.429 nan 8.190 nan 0.000 0.425 151 K N 2.958 123.383 120.400 0.041 0.000 2.281 151 K HA 0.466 4.786 4.320 0.000 0.000 0.272 151 K C -0.505 176.055 176.600 -0.067 0.000 1.048 151 K CA -0.552 55.605 56.287 -0.217 0.000 0.898 151 K CB 1.022 33.346 32.500 -0.294 0.000 1.128 151 K HN 0.642 nan 8.250 nan 0.000 0.460 152 Q N 3.270 123.013 119.800 -0.096 0.000 2.655 152 Q HA 0.144 4.484 4.340 0.000 0.000 0.228 152 Q C -0.607 175.353 176.000 -0.067 0.000 1.186 152 Q CA 0.007 55.828 55.803 0.029 0.000 1.004 152 Q CB 0.679 29.556 28.738 0.232 0.000 1.242 152 Q HN 0.642 nan 8.270 nan 0.000 0.558 153 S N 1.995 117.674 115.700 -0.035 0.000 2.580 153 S HA -0.000 4.470 4.470 0.000 0.000 0.266 153 S C -0.162 174.484 174.600 0.077 0.000 1.354 153 S CA -0.358 57.838 58.200 -0.006 0.000 1.008 153 S CB 0.263 63.489 63.200 0.043 0.000 0.898 153 S HN 0.712 nan 8.310 nan 0.000 0.555 154 H N 1.314 120.371 119.070 -0.021 0.000 3.046 154 H HA 0.241 4.797 4.556 0.000 0.000 0.303 154 H C 1.252 176.582 175.328 0.003 0.000 1.002 154 H CA 1.003 57.046 56.048 -0.008 0.000 1.460 154 H CB -0.409 29.352 29.762 -0.003 0.000 1.493 154 H HN 0.967 nan 8.280 nan 0.000 0.559 155 G N 4.683 113.691 108.800 0.346 0.000 2.272 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 155 G C -0.155 174.777 174.900 0.053 0.000 1.067 155 G CA 0.651 45.811 45.100 0.100 0.000 0.902 155 G HN 0.778 nan 8.290 nan 0.000 0.500 156 K N -1.531 118.914 120.400 0.074 0.000 2.454 156 K HA 0.720 5.040 4.320 0.000 0.000 0.279 156 K C 0.484 177.117 176.600 0.055 0.000 1.020 156 K CA -0.671 55.647 56.287 0.053 0.000 0.850 156 K CB 0.236 32.769 32.500 0.054 0.000 1.529 156 K HN 0.616 nan 8.250 nan 0.000 0.390 157 G N 0.565 109.398 108.800 0.056 0.000 2.547 157 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 157 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 157 G C -0.377 174.576 174.900 0.088 0.000 1.211 157 G CA -0.820 44.316 45.100 0.060 0.000 0.950 157 G HN 0.268 nan 8.290 nan 0.000 0.504 158 L N -0.477 120.808 121.223 0.104 0.000 2.456 158 L HA 0.455 4.795 4.340 0.000 0.000 0.257 158 L C 0.390 177.375 176.870 0.191 0.000 1.162 158 L CA -0.177 54.756 54.840 0.155 0.000 0.808 158 L CB 0.998 43.170 42.059 0.189 0.000 1.136 158 L HN 0.456 nan 8.230 nan 0.000 0.466 159 E N 0.205 120.539 120.200 0.224 0.000 2.241 159 E HA 0.148 4.498 4.350 0.000 0.000 0.263 159 E C -1.676 175.115 176.600 0.319 0.000 0.882 159 E CA -0.690 55.883 56.400 0.290 0.000 0.769 159 E CB 1.780 31.681 29.700 0.335 0.000 1.185 159 E HN 0.408 nan 8.360 nan 0.000 0.415 160 W N 5.116 126.534 121.300 0.197 0.000 2.190 160 W HA 0.227 4.887 4.660 0.000 0.000 0.330 160 W C -0.232 176.399 176.519 0.188 0.000 1.299 160 W CA 0.074 57.517 57.345 0.163 0.000 1.215 160 W CB 0.431 29.976 29.460 0.142 0.000 1.147 160 W HN 0.634 nan 8.180 nan 0.000 0.563 161 I N 3.677 123.843 120.570 -0.673 0.000 3.718 161 I HA 0.435 4.605 4.170 0.000 0.000 0.297 161 I C 1.133 176.594 176.117 -1.094 0.000 1.220 161 I CA 0.460 61.348 61.300 -0.686 0.000 1.381 161 I CB -0.007 37.725 38.000 -0.447 0.000 1.238 161 I HN 0.580 nan 8.210 nan 0.000 0.448 162 G N 1.367 109.295 108.800 -1.453 0.000 2.340 162 G HA2 0.196 4.156 3.960 0.000 0.000 0.300 162 G HA3 0.196 4.156 3.960 0.000 0.000 0.300 162 G C -2.001 172.889 174.900 -0.016 0.000 1.488 162 G CA -0.738 43.818 45.100 -0.905 0.000 0.878 162 G HN 0.260 nan 8.290 nan 0.000 0.618 163 N N -1.048 117.758 118.700 0.178 0.000 2.545 163 N HA 0.848 5.588 4.740 0.000 0.000 0.289 163 N C -0.855 174.661 175.510 0.009 0.000 1.279 163 N CA -1.000 52.167 53.050 0.195 0.000 0.824 163 N CB 2.489 41.122 38.487 0.245 0.000 1.395 163 N HN 0.953 nan 8.380 nan 0.000 0.526 164 I N -0.730 119.857 120.570 0.028 0.000 2.692 164 I HA 0.373 4.543 4.170 0.000 0.000 0.293 164 I C -1.511 174.590 176.117 -0.026 0.000 1.200 164 I CA -0.790 60.498 61.300 -0.020 0.000 1.036 164 I CB 1.825 39.822 38.000 -0.005 0.000 1.258 164 I HN 0.776 nan 8.210 nan 0.000 0.421 165 N N 7.508 126.188 118.700 -0.033 0.000 2.408 165 N HA 0.376 5.116 4.740 0.000 0.000 0.257 165 N C -2.102 173.385 175.510 -0.040 0.000 1.064 165 N CA -1.618 51.407 53.050 -0.042 0.000 0.952 165 N CB 1.498 39.976 38.487 -0.015 0.000 1.093 165 N HN 0.335 nan 8.380 nan 0.000 0.490 166 P HA -0.061 nan 4.420 nan 0.000 0.233 166 P C 0.097 177.360 177.300 -0.062 0.000 1.167 166 P CA 0.584 63.585 63.100 -0.165 0.000 0.770 166 P CB 0.053 31.396 31.700 -0.594 0.000 0.837 167 Y N -0.436 119.757 120.300 -0.177 0.000 2.130 167 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 167 Y C 1.763 177.554 175.900 -0.180 0.000 1.124 167 Y CA 1.919 59.882 58.100 -0.228 0.000 1.118 167 Y CB -0.328 37.932 38.460 -0.333 0.000 0.994 167 Y HN 0.060 nan 8.280 nan 0.000 0.497 168 H N -1.735 117.375 119.070 0.067 0.000 2.893 168 H HA 0.283 4.839 4.556 0.000 0.000 0.270 168 H C 1.255 176.577 175.328 -0.011 0.000 1.095 168 H CA 0.270 56.317 56.048 -0.001 0.000 1.186 168 H CB 0.730 30.533 29.762 0.067 0.000 1.562 168 H HN 0.463 nan 8.280 nan 0.000 0.536 169 G N 1.420 110.280 108.800 0.101 0.000 2.157 169 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 169 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 169 G C 0.318 175.239 174.900 0.036 0.000 0.979 169 G CA -0.226 44.900 45.100 0.043 0.000 0.650 169 G HN 0.294 nan 8.290 nan 0.000 0.529 170 R N -0.078 120.456 120.500 0.057 0.000 2.738 170 R HA 0.552 4.892 4.340 0.000 0.000 0.268 170 R C 0.201 176.498 176.300 -0.004 0.000 1.062 170 R CA 1.029 57.150 56.100 0.034 0.000 1.158 170 R CB 0.698 31.023 30.300 0.041 0.000 1.046 170 R HN 0.189 nan 8.270 nan 0.000 0.493 171 T N -0.606 113.943 114.554 -0.010 0.000 2.932 171 T HA 0.640 4.990 4.350 0.000 0.000 0.318 171 T C -1.977 172.676 174.700 -0.078 0.000 1.265 171 T CA -0.477 61.569 62.100 -0.091 0.000 1.036 171 T CB 1.567 70.395 68.868 -0.066 0.000 1.209 171 T HN 0.676 nan 8.240 nan 0.000 0.484 172 A N 2.981 125.680 122.820 -0.201 0.000 2.459 172 A HA 0.781 5.101 4.320 0.000 0.000 0.296 172 A C -2.087 175.408 177.584 -0.148 0.000 1.039 172 A CA -0.577 51.452 52.037 -0.013 0.000 0.698 172 A CB 1.025 20.102 19.000 0.128 0.000 1.261 172 A HN 0.723 nan 8.150 nan 0.000 0.405 173 Y N 1.044 121.390 120.300 0.077 0.000 2.587 173 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 173 Y C 0.647 176.497 175.900 -0.083 0.000 1.065 173 Y CA -0.877 57.153 58.100 -0.116 0.000 1.126 173 Y CB 1.377 39.790 38.460 -0.078 0.000 1.279 173 Y HN 0.746 nan 8.280 nan 0.000 0.489 174 N N 1.334 119.918 118.700 -0.193 0.000 2.525 174 N HA 0.017 4.757 4.740 0.000 0.000 0.271 174 N C 0.377 175.974 175.510 0.144 0.000 1.194 174 N CA 0.017 53.122 53.050 0.091 0.000 0.964 174 N CB 1.084 39.612 38.487 0.067 0.000 1.126 174 N HN 0.732 nan 8.380 nan 0.000 0.452 175 L N 3.014 124.319 121.223 0.137 0.000 2.240 175 L HA 0.022 4.362 4.340 0.000 0.000 0.211 175 L C 1.948 178.805 176.870 -0.022 0.000 1.106 175 L CA 1.280 56.157 54.840 0.063 0.000 0.793 175 L CB -0.699 41.395 42.059 0.058 0.000 0.927 175 L HN 0.722 nan 8.230 nan 0.000 0.446 176 K N -0.986 119.361 120.400 -0.087 0.000 2.360 176 K HA -0.171 4.149 4.320 0.000 0.000 0.201 176 K C 1.039 177.337 176.600 -0.504 0.000 1.046 176 K CA 1.201 57.300 56.287 -0.312 0.000 0.945 176 K CB 0.030 32.266 32.500 -0.439 0.000 0.750 176 K HN 0.196 nan 8.250 nan 0.000 0.464 177 F N 0.909 120.855 119.950 -0.007 0.000 2.654 177 F HA 0.233 4.760 4.527 0.000 0.000 0.303 177 F C 0.209 175.960 175.800 -0.082 0.000 1.099 177 F CA -0.469 57.514 58.000 -0.027 0.000 1.270 177 F CB 0.425 39.412 39.000 -0.022 0.000 1.024 177 F HN -0.202 nan 8.300 nan 0.000 0.548 178 K N 0.573 120.971 120.400 -0.003 0.000 2.416 178 K HA 0.377 4.697 4.320 0.000 0.000 0.283 178 K C 1.252 177.774 176.600 -0.129 0.000 1.037 178 K CA 1.057 57.267 56.287 -0.129 0.000 0.995 178 K CB 0.316 32.765 32.500 -0.086 0.000 0.938 178 K HN 0.411 nan 8.250 nan 0.000 0.475 179 G N 3.623 112.305 108.800 -0.198 0.000 2.217 179 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 179 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 179 G C 0.795 175.643 174.900 -0.088 0.000 0.990 179 G CA 0.660 45.681 45.100 -0.132 0.000 0.627 179 G HN 0.719 nan 8.290 nan 0.000 0.522 180 K N 0.312 120.678 120.400 -0.057 0.000 2.240 180 K HA 0.696 5.016 4.320 0.000 0.000 0.202 180 K C 1.235 177.811 176.600 -0.040 0.000 1.053 180 K CA 1.072 57.355 56.287 -0.007 0.000 0.973 180 K CB 0.267 32.822 32.500 0.093 0.000 0.924 180 K HN 0.810 nan 8.250 nan 0.000 0.477 181 A N 0.806 123.600 122.820 -0.044 0.000 2.337 181 A HA 0.565 4.885 4.320 0.000 0.000 0.329 181 A C -1.047 176.486 177.584 -0.085 0.000 1.146 181 A CA -0.553 51.432 52.037 -0.087 0.000 0.800 181 A CB 1.598 20.546 19.000 -0.087 0.000 1.220 181 A HN 0.207 nan 8.150 nan 0.000 0.472 182 T N 2.687 117.199 114.554 -0.071 0.000 2.848 182 T HA 0.534 4.884 4.350 0.000 0.000 0.285 182 T C -0.562 174.123 174.700 -0.024 0.000 0.995 182 T CA -0.222 61.884 62.100 0.010 0.000 0.970 182 T CB 0.786 69.640 68.868 -0.024 0.000 0.976 182 T HN 0.472 nan 8.240 nan 0.000 0.441 183 L N 3.552 124.797 121.223 0.036 0.000 2.295 183 L HA 0.673 5.013 4.340 0.000 0.000 0.285 183 L C 0.317 177.035 176.870 -0.253 0.000 1.035 183 L CA -0.598 54.133 54.840 -0.181 0.000 0.806 183 L CB 1.364 43.319 42.059 -0.172 0.000 1.214 183 L HN 0.709 nan 8.230 nan 0.000 0.426 184 T N 0.847 115.054 114.554 -0.579 0.000 2.838 184 T HA 0.766 5.117 4.350 0.000 0.000 0.292 184 T C -0.643 173.582 174.700 -0.792 0.000 1.113 184 T CA -0.684 60.905 62.100 -0.852 0.000 1.008 184 T CB 2.580 70.645 68.868 -1.338 0.000 1.259 184 T HN 0.206 nan 8.240 nan 0.000 0.520 185 V N 0.585 120.246 119.914 -0.421 0.000 3.114 185 V HA 0.710 4.830 4.120 0.000 0.000 0.308 185 V C -1.680 174.492 176.094 0.131 0.000 1.168 185 V CA -0.812 61.492 62.300 0.008 0.000 1.015 185 V CB 2.358 34.247 31.823 0.110 0.000 1.050 185 V HN 1.093 nan 8.190 nan 0.000 0.433 186 D N 1.276 121.808 120.400 0.221 0.000 2.386 186 D HA 0.384 5.024 4.640 0.000 0.000 0.247 186 D C 0.571 176.926 176.300 0.092 0.000 1.336 186 D CA -0.455 53.639 54.000 0.157 0.000 0.976 186 D CB 1.494 42.390 40.800 0.159 0.000 1.257 186 D HN 0.410 nan 8.370 nan 0.000 0.570 187 K N 0.904 121.378 120.400 0.123 0.000 2.002 187 K HA -0.139 4.181 4.320 0.000 0.000 0.209 187 K C 2.004 178.598 176.600 -0.011 0.000 1.048 187 K CA 1.572 57.928 56.287 0.115 0.000 0.930 187 K CB -0.158 32.408 32.500 0.110 0.000 0.714 187 K HN 0.530 nan 8.250 nan 0.000 0.438 188 S N 1.028 116.722 115.700 -0.009 0.000 2.407 188 S HA -0.191 4.279 4.470 0.000 0.000 0.235 188 S C 1.886 176.447 174.600 -0.065 0.000 1.036 188 S CA 1.832 60.015 58.200 -0.030 0.000 1.013 188 S CB -0.427 62.764 63.200 -0.014 0.000 0.820 188 S HN 0.336 nan 8.310 nan 0.000 0.476 189 S N -0.467 115.180 115.700 -0.089 0.000 2.602 189 S HA 0.412 4.882 4.470 0.000 0.000 0.240 189 S C 0.331 174.785 174.600 -0.243 0.000 0.992 189 S CA 0.123 58.252 58.200 -0.119 0.000 0.971 189 S CB -0.352 62.808 63.200 -0.067 0.000 0.855 189 S HN 0.491 nan 8.310 nan 0.000 0.481 190 S N 1.149 116.589 115.700 -0.434 0.000 3.477 190 S HA -0.124 4.346 4.470 0.000 0.000 0.371 190 S C -0.057 173.998 174.600 -0.909 0.000 0.965 190 S CA 1.044 58.603 58.200 -1.069 0.000 1.239 190 S CB -2.186 60.558 63.200 -0.759 0.000 0.918 190 S HN 0.803 nan 8.310 nan 0.000 0.498 191 T N 1.178 115.435 114.554 -0.495 0.000 2.886 191 T HA 0.717 5.067 4.350 0.000 0.000 0.292 191 T C -0.158 174.670 174.700 0.212 0.000 1.012 191 T CA -0.087 61.969 62.100 -0.074 0.000 0.982 191 T CB 1.998 70.893 68.868 0.045 0.000 1.018 191 T HN 0.572 nan 8.240 nan 0.000 0.451 192 A N 3.124 126.162 122.820 0.363 0.000 2.287 192 A HA 0.825 5.145 4.320 0.000 0.000 0.317 192 A C -0.656 177.277 177.584 0.582 0.000 1.220 192 A CA -0.792 51.524 52.037 0.465 0.000 0.835 192 A CB 0.060 19.367 19.000 0.510 0.000 1.180 192 A HN 0.773 nan 8.150 nan 0.000 0.500 193 F N 0.893 121.014 119.950 0.286 0.000 2.522 193 F HA 0.846 5.373 4.527 0.000 0.000 0.324 193 F C -0.552 175.162 175.800 -0.142 0.000 1.077 193 F CA -1.594 56.481 58.000 0.126 0.000 0.944 193 F CB 1.679 40.708 39.000 0.049 0.000 1.175 193 F HN 0.562 nan 8.300 nan 0.000 0.468 194 M N 3.095 122.586 119.600 -0.183 0.000 2.464 194 M HA 0.460 4.940 4.480 0.000 0.000 0.308 194 M C -1.731 174.411 176.300 -0.262 0.000 1.127 194 M CA -0.415 54.574 55.300 -0.518 0.000 0.913 194 M CB 2.354 34.102 32.600 -1.421 0.000 1.689 194 M HN 0.927 nan 8.290 nan 0.000 0.445 195 Q N 3.995 123.689 119.800 -0.177 0.000 2.337 195 Q HA 0.693 5.033 4.340 0.000 0.000 0.266 195 Q C -2.126 173.768 176.000 -0.176 0.000 1.023 195 Q CA -0.749 54.971 55.803 -0.138 0.000 0.829 195 Q CB 1.926 30.640 28.738 -0.039 0.000 1.306 195 Q HN 0.856 nan 8.270 nan 0.000 0.449 196 L N 3.663 124.774 121.223 -0.186 0.000 2.362 196 L HA 0.619 4.959 4.340 0.000 0.000 0.275 196 L C -1.043 175.768 176.870 -0.099 0.000 0.998 196 L CA -1.110 53.633 54.840 -0.161 0.000 0.820 196 L CB 1.684 43.599 42.059 -0.240 0.000 1.270 196 L HN 0.700 nan 8.230 nan 0.000 0.415 197 N N 0.133 118.795 118.700 -0.063 0.000 2.405 197 N HA 0.429 5.169 4.740 0.000 0.000 0.285 197 N C -0.233 175.261 175.510 -0.025 0.000 1.262 197 N CA -1.017 52.006 53.050 -0.045 0.000 0.773 197 N CB 1.694 40.154 38.487 -0.044 0.000 1.490 197 N HN 0.478 nan 8.380 nan 0.000 0.486 198 S N -1.078 114.610 115.700 -0.020 0.000 3.635 198 S HA -0.154 4.316 4.470 0.000 0.000 0.328 198 S C 0.003 174.604 174.600 0.003 0.000 1.135 198 S CA 0.065 58.260 58.200 -0.009 0.000 0.942 198 S CB -1.813 61.381 63.200 -0.009 0.000 0.930 198 S HN 0.485 nan 8.310 nan 0.000 0.512 199 L N 1.269 122.492 121.223 -0.000 0.000 2.506 199 L HA 0.415 4.755 4.340 0.000 0.000 0.281 199 L C 0.741 177.625 176.870 0.024 0.000 1.228 199 L CA 0.612 55.460 54.840 0.014 0.000 0.850 199 L CB 0.206 42.266 42.059 0.002 0.000 1.110 199 L HN 0.591 nan 8.230 nan 0.000 0.496 200 I N -1.727 118.868 120.570 0.041 0.000 3.195 200 I HA 0.283 4.453 4.170 0.000 0.000 0.313 200 I C 0.884 177.033 176.117 0.052 0.000 1.237 200 I CA -0.694 60.629 61.300 0.039 0.000 0.963 200 I CB 1.958 39.979 38.000 0.035 0.000 1.278 200 I HN 0.520 nan 8.210 nan 0.000 0.460 201 S N 0.734 116.460 115.700 0.045 0.000 2.400 201 S HA -0.265 4.205 4.470 0.000 0.000 0.234 201 S C 1.437 176.076 174.600 0.064 0.000 1.049 201 S CA 2.432 60.661 58.200 0.049 0.000 1.039 201 S CB -0.527 62.696 63.200 0.039 0.000 0.856 201 S HN 0.806 nan 8.310 nan 0.000 0.465 202 E N -0.306 119.934 120.200 0.067 0.000 2.427 202 E HA -0.055 4.295 4.350 0.000 0.000 0.196 202 E C 0.961 177.631 176.600 0.118 0.000 1.028 202 E CA 0.665 57.113 56.400 0.080 0.000 0.864 202 E CB 0.003 29.744 29.700 0.068 0.000 0.813 202 E HN 0.602 nan 8.360 nan 0.000 0.514 203 D N 0.304 120.785 120.400 0.136 0.000 2.347 203 D HA -0.020 4.620 4.640 0.000 0.000 0.215 203 D C 0.058 176.496 176.300 0.231 0.000 0.976 203 D CA 0.299 54.426 54.000 0.212 0.000 0.884 203 D CB 0.202 41.112 40.800 0.184 0.000 0.915 203 D HN -0.074 nan 8.370 nan 0.000 0.526 204 S N 0.711 116.500 115.700 0.147 0.000 2.555 204 S HA 0.350 4.820 4.470 0.000 0.000 0.293 204 S C 0.312 174.957 174.600 0.075 0.000 1.248 204 S CA -0.153 58.121 58.200 0.124 0.000 1.096 204 S CB 0.609 63.862 63.200 0.087 0.000 0.881 204 S HN 0.353 nan 8.310 nan 0.000 0.498 205 A N 3.519 126.361 122.820 0.037 0.000 2.456 205 A HA 0.613 4.933 4.320 0.000 0.000 0.294 205 A C -1.330 176.075 177.584 -0.300 0.000 1.057 205 A CA -0.728 51.197 52.037 -0.186 0.000 0.623 205 A CB 0.618 19.403 19.000 -0.357 0.000 1.338 205 A HN 0.489 nan 8.150 nan 0.000 0.464 206 V N 0.533 120.203 119.914 -0.405 0.000 2.439 206 V HA 0.598 4.718 4.120 0.000 0.000 0.282 206 V C -1.139 174.629 176.094 -0.543 0.000 1.039 206 V CA 0.010 62.087 62.300 -0.371 0.000 0.913 206 V CB 0.752 32.344 31.823 -0.385 0.000 0.983 206 V HN 0.576 nan 8.190 nan 0.000 0.460 207 F N 4.180 124.012 119.950 -0.197 0.000 2.449 207 F HA 0.628 5.156 4.527 0.000 0.000 0.342 207 F C -0.304 175.474 175.800 -0.036 0.000 1.127 207 F CA -0.609 57.370 58.000 -0.034 0.000 0.975 207 F CB 1.252 40.295 39.000 0.071 0.000 1.146 207 F HN 0.341 nan 8.300 nan 0.000 0.444 208 Y N 1.345 121.837 120.300 0.319 0.000 2.457 208 Y HA 0.579 5.129 4.550 0.000 0.000 0.333 208 Y C 0.193 176.076 175.900 -0.028 0.000 1.119 208 Y CA -1.392 56.831 58.100 0.204 0.000 1.143 208 Y CB 1.524 40.183 38.460 0.331 0.000 1.230 208 Y HN 0.676 nan 8.280 nan 0.000 0.469 209 C N 1.411 120.600 119.300 -0.185 0.000 2.379 209 C HA 0.915 5.376 4.460 0.000 0.000 0.323 209 C C -0.457 174.231 174.990 -0.502 0.000 1.262 209 C CA -1.119 57.399 59.018 -0.833 0.000 1.581 209 C CB 0.354 27.376 27.740 -1.197 0.000 2.221 209 C HN 0.736 nan 8.230 nan 0.000 0.497 210 V N 3.370 122.920 119.914 -0.607 0.000 3.007 210 V HA 0.684 4.804 4.120 0.000 0.000 0.311 210 V C -0.589 175.240 176.094 -0.442 0.000 1.120 210 V CA -0.556 61.343 62.300 -0.668 0.000 0.980 210 V CB 2.060 33.012 31.823 -1.452 0.000 1.033 210 V HN 1.110 nan 8.190 nan 0.000 0.429 211 R N 3.241 123.548 120.500 -0.322 0.000 2.486 211 R HA 0.646 4.986 4.340 0.000 0.000 0.286 211 R C -1.170 174.988 176.300 -0.237 0.000 0.999 211 R CA -0.709 55.267 56.100 -0.206 0.000 0.993 211 R CB 1.352 31.527 30.300 -0.208 0.000 1.084 211 R HN 0.682 nan 8.270 nan 0.000 0.487 212 K N 1.642 121.948 120.400 -0.157 0.000 2.426 212 K HA 0.383 4.703 4.320 0.000 0.000 0.254 212 K C -1.063 175.460 176.600 -0.127 0.000 0.936 212 K CA -0.458 55.742 56.287 -0.144 0.000 0.801 212 K CB 1.947 34.410 32.500 -0.062 0.000 1.139 212 K HN 0.677 nan 8.250 nan 0.000 0.424 213 G N 3.731 112.366 108.800 -0.275 0.000 2.546 213 G HA2 0.099 4.059 3.960 0.000 0.000 0.320 213 G HA3 0.099 4.059 3.960 0.000 0.000 0.320 213 G C -0.134 174.777 174.900 0.018 0.000 0.984 213 G CA -0.323 44.536 45.100 -0.401 0.000 1.183 213 G HN 0.773 nan 8.290 nan 0.000 0.443 214 Y N 3.160 123.526 120.300 0.111 0.000 2.263 214 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 214 Y C 2.238 178.175 175.900 0.061 0.000 1.130 214 Y CA 1.929 60.060 58.100 0.051 0.000 1.179 214 Y CB 0.573 39.060 38.460 0.045 0.000 0.998 214 Y HN 0.441 nan 8.280 nan 0.000 0.532 215 V N -1.584 118.474 119.914 0.240 0.000 3.039 215 V HA 0.347 4.467 4.120 0.000 0.000 0.369 215 V C 0.470 176.642 176.094 0.130 0.000 1.344 215 V CA 0.719 63.093 62.300 0.122 0.000 1.270 215 V CB 0.389 32.286 31.823 0.124 0.000 1.284 215 V HN 0.263 nan 8.190 nan 0.000 0.518 216 E N 1.185 121.438 120.200 0.087 0.000 2.467 216 E HA 0.433 4.783 4.350 0.000 0.000 0.213 216 E C 1.389 177.960 176.600 -0.048 0.000 0.823 216 E CA 1.192 57.615 56.400 0.039 0.000 1.233 216 E CB 1.186 30.876 29.700 -0.018 0.000 1.233 216 E HN 0.569 nan 8.360 nan 0.000 0.585 217 G N -0.928 107.820 108.800 -0.086 0.000 4.106 217 G HA2 0.192 4.152 3.960 0.000 0.000 0.220 217 G HA3 0.192 4.152 3.960 0.000 0.000 0.220 217 G C 0.723 175.555 174.900 -0.112 0.000 0.853 217 G CA -0.093 44.951 45.100 -0.094 0.000 0.920 217 G HN 0.951 nan 8.290 nan 0.000 0.715 218 G N -0.646 108.076 108.800 -0.129 0.000 2.255 218 G HA2 0.397 4.357 3.960 0.000 0.000 0.239 218 G HA3 0.397 4.357 3.960 0.000 0.000 0.239 218 G C 0.578 175.415 174.900 -0.104 0.000 1.083 218 G CA 0.679 45.703 45.100 -0.126 0.000 0.826 218 G HN 1.792 nan 8.290 nan 0.000 0.493 219 G N -0.978 107.751 108.800 -0.119 0.000 2.563 219 G HA2 0.659 4.619 3.960 0.000 0.000 0.302 219 G HA3 0.659 4.619 3.960 0.000 0.000 0.302 219 G C -0.219 174.606 174.900 -0.126 0.000 1.301 219 G CA -1.101 43.940 45.100 -0.098 0.000 0.965 219 G HN 0.609 nan 8.290 nan 0.000 0.480 220 L N 2.498 123.662 121.223 -0.098 0.000 2.356 220 L HA 0.191 4.531 4.340 0.000 0.000 0.282 220 L C 0.386 177.204 176.870 -0.086 0.000 1.132 220 L CA -0.599 54.139 54.840 -0.170 0.000 0.923 220 L CB 0.666 42.589 42.059 -0.225 0.000 1.278 220 L HN 0.547 nan 8.230 nan 0.000 0.436 221 D N 1.408 121.740 120.400 -0.114 0.000 2.110 221 D HA -0.105 4.535 4.640 0.000 0.000 0.202 221 D C -0.049 176.321 176.300 0.117 0.000 0.975 221 D CA 1.439 55.431 54.000 -0.014 0.000 0.839 221 D CB 0.243 40.988 40.800 -0.092 0.000 0.996 221 D HN 0.264 nan 8.370 nan 0.000 0.464 222 Y N -0.274 119.966 120.300 -0.101 0.000 2.376 222 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 222 Y C -1.282 174.589 175.900 -0.048 0.000 0.965 222 Y CA -1.183 56.920 58.100 0.006 0.000 1.078 222 Y CB 0.876 39.303 38.460 -0.056 0.000 1.193 222 Y HN -0.235 nan 8.280 nan 0.000 0.452 223 W N 3.617 124.538 121.300 -0.632 0.000 2.509 223 W HA 0.699 5.360 4.660 0.000 0.000 0.351 223 W C 0.372 176.516 176.519 -0.624 0.000 1.107 223 W CA -0.537 56.514 57.345 -0.490 0.000 1.264 223 W CB 1.268 30.463 29.460 -0.442 0.000 1.312 223 W HN 0.793 nan 8.180 nan 0.000 0.608 224 G N 0.298 109.108 108.800 0.017 0.000 2.535 224 G HA2 0.203 4.163 3.960 0.000 0.000 0.303 224 G HA3 0.203 4.163 3.960 0.000 0.000 0.303 224 G C 0.285 175.301 174.900 0.195 0.000 1.237 224 G CA -0.373 44.776 45.100 0.083 0.000 0.986 224 G HN 0.400 nan 8.290 nan 0.000 0.494 225 Q N -0.544 119.365 119.800 0.182 0.000 2.245 225 Q HA 0.202 4.542 4.340 0.000 0.000 0.201 225 Q C 1.264 177.437 176.000 0.289 0.000 0.955 225 Q CA 1.093 57.019 55.803 0.204 0.000 0.870 225 Q CB -0.009 28.803 28.738 0.124 0.000 0.945 225 Q HN 1.168 nan 8.270 nan 0.000 0.461 226 G N -0.288 108.626 108.800 0.190 0.000 2.459 226 G HA2 -0.065 3.895 3.960 0.000 0.000 0.685 226 G HA3 -0.065 3.895 3.960 0.000 0.000 0.685 226 G C -0.988 173.884 174.900 -0.047 0.000 1.303 226 G CA -0.570 44.462 45.100 -0.115 0.000 0.907 226 G HN -0.006 nan 8.290 nan 0.000 0.632 227 T N 0.957 115.486 114.554 -0.042 0.000 2.861 227 T HA 0.684 5.034 4.350 0.000 0.000 0.287 227 T C 0.068 174.796 174.700 0.046 0.000 1.003 227 T CA -0.158 61.970 62.100 0.048 0.000 0.977 227 T CB 1.563 70.505 68.868 0.124 0.000 0.996 227 T HN 0.941 nan 8.240 nan 0.000 0.448 228 S N 2.354 118.071 115.700 0.027 0.000 2.420 228 S HA 0.481 4.951 4.470 0.000 0.000 0.313 228 S C -0.029 174.612 174.600 0.068 0.000 1.079 228 S CA -0.756 57.457 58.200 0.022 0.000 1.104 228 S CB 0.661 63.846 63.200 -0.025 0.000 0.969 228 S HN 0.495 nan 8.310 nan 0.000 0.471 229 V N 5.050 125.050 119.914 0.143 0.000 2.427 229 V HA 0.456 4.576 4.120 0.000 0.000 0.286 229 V C -0.106 176.049 176.094 0.100 0.000 1.034 229 V CA -0.577 61.797 62.300 0.124 0.000 0.893 229 V CB 1.144 33.068 31.823 0.169 0.000 0.982 229 V HN 0.799 nan 8.190 nan 0.000 0.452 230 I N 4.936 125.541 120.570 0.059 0.000 2.389 230 I HA 0.429 4.599 4.170 0.000 0.000 0.288 230 I C -0.629 175.514 176.117 0.044 0.000 0.999 230 I CA -0.735 60.595 61.300 0.050 0.000 1.129 230 I CB 2.076 40.095 38.000 0.032 0.000 1.288 230 I HN 0.296 nan 8.210 nan 0.000 0.444 231 V N 5.467 125.412 119.914 0.051 0.000 2.370 231 V HA 0.690 4.810 4.120 0.000 0.000 0.279 231 V C 0.031 176.145 176.094 0.034 0.000 1.029 231 V CA -0.102 62.222 62.300 0.040 0.000 0.870 231 V CB 1.044 32.897 31.823 0.050 0.000 0.984 231 V HN 0.880 nan 8.190 nan 0.000 0.451 232 S N 0.000 115.715 115.700 0.025 0.000 2.498 232 S HA 0.000 4.470 4.470 0.000 0.000 0.327 232 S CA 0.000 58.213 58.200 0.022 0.000 1.107 232 S CB 0.000 63.214 63.200 0.024 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517