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 3ll0_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.499 174.600 -0.169 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 2 L N 2.682 123.818 121.223 -0.145 0.000 2.326 2 L HA 0.854 5.202 4.340 0.014 0.000 0.278 2 L C 0.303 177.033 176.870 -0.232 0.000 1.092 2 L CA 1.098 55.826 54.840 -0.187 0.000 0.810 2 L CB 1.221 43.222 42.059 -0.096 0.000 1.153 2 L HN 0.872 nan 8.230 nan 0.000 0.439 3 T N 2.632 116.939 114.554 -0.411 0.000 2.671 3 T HA 0.675 5.033 4.350 0.014 0.000 0.300 3 T C -1.557 172.797 174.700 -0.576 0.000 1.238 3 T CA -0.014 61.820 62.100 -0.444 0.000 1.020 3 T CB 0.765 69.333 68.868 -0.500 0.000 1.503 3 T HN 0.951 nan 8.240 nan 0.000 0.497 4 H N -0.408 118.295 119.070 -0.613 0.000 3.008 4 H HA 0.851 5.414 4.556 0.011 0.000 0.354 4 H C -0.896 174.301 175.328 -0.219 0.000 1.252 4 H CA -1.071 54.638 56.048 -0.565 0.000 1.117 4 H CB 1.481 30.579 29.762 -1.107 0.000 1.857 4 H HN 0.659 nan 8.280 nan 0.000 0.547 5 R N 1.577 121.998 120.500 -0.131 0.000 2.584 5 R HA 0.323 4.671 4.340 0.014 0.000 0.276 5 R C -1.581 174.594 176.300 -0.208 0.000 1.046 5 R CA -0.970 54.970 56.100 -0.267 0.000 0.906 5 R CB 1.873 32.072 30.300 -0.169 0.000 1.215 5 R HN 0.796 nan 8.270 nan 0.000 0.449 6 K N 3.674 123.884 120.400 -0.316 0.000 2.130 6 K HA 0.416 4.744 4.320 0.014 0.000 0.268 6 K C -1.453 174.900 176.600 -0.412 0.000 0.983 6 K CA -0.272 55.919 56.287 -0.160 0.000 0.893 6 K CB 0.732 33.194 32.500 -0.064 0.000 1.066 6 K HN 0.343 nan 8.250 nan 0.000 0.450 7 F N 1.387 121.348 119.950 0.019 0.000 2.565 7 F HA 0.541 5.075 4.527 0.011 0.000 0.313 7 F C 0.639 176.463 175.800 0.039 0.000 1.091 7 F CA 0.064 58.079 58.000 0.024 0.000 0.915 7 F CB 2.358 41.378 39.000 0.034 0.000 1.208 7 F HN 0.852 nan 8.300 nan 0.000 0.453 8 G N 0.886 109.813 108.800 0.211 0.000 2.548 8 G HA2 0.296 4.264 3.960 0.014 0.000 0.208 8 G HA3 0.296 4.264 3.960 0.014 0.000 0.208 8 G C -0.204 174.744 174.900 0.080 0.000 1.308 8 G CA -0.554 44.633 45.100 0.145 0.000 0.924 8 G HN 1.182 nan 8.290 nan 0.000 0.540 9 G N -1.671 107.175 108.800 0.076 0.000 2.606 9 G HA2 0.665 4.634 3.960 0.014 0.000 0.262 9 G HA3 0.665 4.634 3.960 0.014 0.000 0.262 9 G C 1.356 176.289 174.900 0.056 0.000 1.394 9 G CA 1.096 46.219 45.100 0.038 0.000 1.044 9 G HN 2.058 nan 8.290 nan 0.000 0.553 10 S N -1.567 114.159 115.700 0.042 0.000 2.556 10 S HA 0.333 4.811 4.470 0.014 0.000 0.216 10 S C 1.151 175.787 174.600 0.061 0.000 0.970 10 S CA 0.388 58.613 58.200 0.041 0.000 0.912 10 S CB 0.043 63.257 63.200 0.022 0.000 0.790 10 S HN 0.847 nan 8.310 nan 0.000 0.504 11 G N 0.098 108.954 108.800 0.093 0.000 2.543 11 G HA2 0.586 4.554 3.960 0.014 0.000 0.290 11 G HA3 0.586 4.554 3.960 0.014 0.000 0.290 11 G C 0.483 175.454 174.900 0.118 0.000 1.310 11 G CA -0.177 44.988 45.100 0.109 0.000 1.025 11 G HN 1.310 nan 8.290 nan 0.000 0.502 12 G N -1.589 107.276 108.800 0.109 0.000 2.796 12 G HA2 0.171 4.139 3.960 0.014 0.000 0.571 12 G HA3 0.171 4.139 3.960 0.014 0.000 0.571 12 G C -0.178 174.781 174.900 0.098 0.000 1.370 12 G CA 0.007 45.174 45.100 0.111 0.000 0.856 12 G HN 1.341 nan 8.290 nan 0.000 0.538 13 S N 2.155 117.927 115.700 0.119 0.000 2.537 13 S HA 0.795 5.273 4.470 0.014 0.000 0.301 13 S C -2.322 172.361 174.600 0.139 0.000 1.092 13 S CA -0.798 57.466 58.200 0.107 0.000 1.048 13 S CB 2.360 65.620 63.200 0.100 0.000 1.053 13 S HN 0.757 nan 8.310 nan 0.000 0.501 14 P HA 0.333 nan 4.420 nan 0.000 0.275 14 P C -1.026 176.332 177.300 0.095 0.000 1.227 14 P CA -0.289 62.819 63.100 0.013 0.000 0.781 14 P CB 0.139 31.821 31.700 -0.030 0.000 0.906 15 F N -0.800 119.125 119.950 -0.042 0.000 2.620 15 F HA 0.613 5.148 4.527 0.013 0.000 0.320 15 F C 1.548 177.251 175.800 -0.161 0.000 1.069 15 F CA -1.138 56.788 58.000 -0.122 0.000 0.953 15 F CB 0.271 39.108 39.000 -0.272 0.000 1.322 15 F HN 0.255 nan 8.300 nan 0.000 0.479 16 S N 0.922 116.592 115.700 -0.050 0.000 2.456 16 S HA 0.084 4.562 4.470 0.014 0.000 0.232 16 S C 0.886 175.453 174.600 -0.056 0.000 1.046 16 S CA 1.922 60.090 58.200 -0.052 0.000 1.175 16 S CB -1.063 62.117 63.200 -0.033 0.000 1.129 16 S HN 1.248 nan 8.310 nan 0.000 0.420 17 G N -0.228 108.548 108.800 -0.039 0.000 3.257 17 G HA2 0.593 4.561 3.960 0.014 0.000 0.205 17 G HA3 0.593 4.561 3.960 0.014 0.000 0.205 17 G C -1.744 173.135 174.900 -0.035 0.000 1.234 17 G CA -0.370 44.700 45.100 -0.051 0.000 0.918 17 G HN 0.601 nan 8.290 nan 0.000 0.602 18 L N 0.392 121.578 121.223 -0.061 0.000 2.504 18 L HA 0.574 4.922 4.340 0.014 0.000 0.265 18 L C 0.528 177.423 176.870 0.041 0.000 0.975 18 L CA -0.357 54.460 54.840 -0.039 0.000 0.864 18 L CB 1.510 43.466 42.059 -0.171 0.000 1.212 18 L HN 0.379 nan 8.230 nan 0.000 0.416 19 S N 0.826 116.629 115.700 0.173 0.000 2.475 19 S HA 0.269 4.747 4.470 0.014 0.000 0.224 19 S C 0.388 175.231 174.600 0.404 0.000 1.042 19 S CA 0.527 58.887 58.200 0.267 0.000 0.935 19 S CB 0.197 63.489 63.200 0.153 0.000 0.801 19 S HN 0.766 nan 8.310 nan 0.000 0.509 20 S N 1.338 117.236 115.700 0.330 0.000 2.570 20 S HA 0.737 5.215 4.470 0.014 0.000 0.270 20 S C -1.350 173.378 174.600 0.213 0.000 1.149 20 S CA -1.053 57.297 58.200 0.251 0.000 0.837 20 S CB 1.724 65.005 63.200 0.136 0.000 1.124 20 S HN 0.319 nan 8.310 nan 0.000 0.465 21 I N -1.052 119.603 120.570 0.142 0.000 2.607 21 I HA 0.913 5.091 4.170 0.014 0.000 0.290 21 I C -0.704 175.443 176.117 0.050 0.000 1.129 21 I CA -0.968 60.363 61.300 0.051 0.000 1.042 21 I CB 1.020 38.981 38.000 -0.066 0.000 1.242 21 I HN 1.078 nan 8.210 nan 0.000 0.421 22 A N 5.256 128.127 122.820 0.083 0.000 2.479 22 A HA 0.946 5.274 4.320 0.014 0.000 0.296 22 A C -0.733 176.914 177.584 0.106 0.000 1.121 22 A CA -0.451 51.677 52.037 0.152 0.000 0.743 22 A CB 2.140 21.187 19.000 0.078 0.000 1.323 22 A HN 1.383 nan 8.150 nan 0.000 0.415 23 V N -1.826 118.120 119.914 0.053 0.000 3.040 23 V HA 0.799 4.928 4.120 0.014 0.000 0.312 23 V C -0.697 175.324 176.094 -0.122 0.000 1.115 23 V CA -1.129 61.154 62.300 -0.028 0.000 0.998 23 V CB 1.812 33.659 31.823 0.040 0.000 1.042 23 V HN 0.908 nan 8.190 nan 0.000 0.433 24 R N 1.941 122.389 120.500 -0.087 0.000 2.393 24 R HA 0.817 5.165 4.340 0.014 0.000 0.310 24 R C -0.466 175.823 176.300 -0.018 0.000 0.968 24 R CA -0.156 55.911 56.100 -0.055 0.000 0.867 24 R CB 1.883 32.180 30.300 -0.006 0.000 1.124 24 R HN 1.112 nan 8.270 nan 0.000 0.450 25 S N 0.156 115.844 115.700 -0.018 0.000 2.556 25 S HA 0.763 5.242 4.470 0.014 0.000 0.271 25 S C -0.277 174.325 174.600 0.003 0.000 1.135 25 S CA -0.524 57.686 58.200 0.017 0.000 0.858 25 S CB 2.372 65.603 63.200 0.051 0.000 1.114 25 S HN 0.675 nan 8.310 nan 0.000 0.468 26 G N 0.830 109.616 108.800 -0.025 0.000 3.190 26 G HA2 0.391 4.359 3.960 0.014 0.000 0.191 26 G HA3 0.391 4.359 3.960 0.014 0.000 0.191 26 G C 0.734 175.555 174.900 -0.131 0.000 1.523 26 G CA 0.207 45.265 45.100 -0.070 0.000 0.842 26 G HN 0.685 nan 8.290 nan 0.000 0.782 27 S N -0.172 115.358 115.700 -0.284 0.000 2.402 27 S HA 0.175 4.653 4.470 0.014 0.000 0.229 27 S C 0.201 174.538 174.600 -0.439 0.000 1.021 27 S CA 1.172 59.100 58.200 -0.454 0.000 0.974 27 S CB -0.285 62.443 63.200 -0.786 0.000 0.800 27 S HN 0.341 nan 8.310 nan 0.000 0.484 28 Y N -0.633 119.601 120.300 -0.110 0.000 2.693 28 Y HA 0.518 5.076 4.550 0.013 0.000 0.331 28 Y C -0.048 175.812 175.900 -0.065 0.000 1.092 28 Y CA -1.796 56.237 58.100 -0.111 0.000 1.131 28 Y CB 0.133 38.418 38.460 -0.292 0.000 1.318 28 Y HN -0.174 nan 8.280 nan 0.000 0.510 29 L N 2.028 123.357 121.223 0.176 0.000 2.315 29 L HA 0.122 4.470 4.340 0.014 0.000 0.283 29 L C -0.028 176.916 176.870 0.124 0.000 1.089 29 L CA 0.415 55.331 54.840 0.126 0.000 0.833 29 L CB 0.535 42.676 42.059 0.137 0.000 1.170 29 L HN 0.806 nan 8.230 nan 0.000 0.442 30 D N 2.390 122.866 120.400 0.127 0.000 2.162 30 D HA 0.143 4.791 4.640 0.014 0.000 0.203 30 D C 0.585 176.959 176.300 0.123 0.000 0.967 30 D CA 0.842 54.968 54.000 0.211 0.000 0.840 30 D CB 0.485 41.401 40.800 0.194 0.000 0.972 30 D HN 0.642 nan 8.370 nan 0.000 0.482 31 A N -0.252 122.584 122.820 0.028 0.000 2.604 31 A HA 0.614 4.943 4.320 0.014 0.000 0.295 31 A C -1.768 175.750 177.584 -0.110 0.000 1.067 31 A CA -0.624 51.347 52.037 -0.110 0.000 0.683 31 A CB 1.098 19.893 19.000 -0.340 0.000 1.281 31 A HN 0.100 nan 8.150 nan 0.000 0.407 32 I N 1.303 121.786 120.570 -0.145 0.000 2.465 32 I HA 0.641 4.819 4.170 0.014 0.000 0.291 32 I C -1.659 174.369 176.117 -0.149 0.000 1.014 32 I CA -1.218 60.039 61.300 -0.070 0.000 1.093 32 I CB 1.376 39.413 38.000 0.061 0.000 1.267 32 I HN 0.508 nan 8.210 nan 0.000 0.431 33 I N 8.566 129.078 120.570 -0.096 0.000 2.359 33 I HA 0.378 4.557 4.170 0.014 0.000 0.284 33 I C -0.480 175.654 176.117 0.029 0.000 1.018 33 I CA 0.035 61.279 61.300 -0.092 0.000 1.173 33 I CB 1.080 39.024 38.000 -0.095 0.000 1.326 33 I HN 0.323 nan 8.210 nan 0.000 0.462 34 I N 5.541 126.165 120.570 0.090 0.000 2.362 34 I HA 0.303 4.481 4.170 0.014 0.000 0.289 34 I C -0.273 175.918 176.117 0.123 0.000 0.994 34 I CA -0.575 60.812 61.300 0.144 0.000 1.158 34 I CB 1.132 39.261 38.000 0.215 0.000 1.315 34 I HN 0.525 nan 8.210 nan 0.000 0.451 35 D N 5.424 125.894 120.400 0.115 0.000 2.701 35 D HA -0.207 4.441 4.640 0.014 0.000 0.235 35 D C 1.147 177.486 176.300 0.065 0.000 1.155 35 D CA 1.633 55.691 54.000 0.098 0.000 0.649 35 D CB -1.093 39.766 40.800 0.098 0.000 1.050 35 D HN 1.139 nan 8.370 nan 0.000 0.425 36 G N -2.417 106.413 108.800 0.049 0.000 2.179 36 G HA2 -0.307 3.662 3.960 0.014 0.000 0.260 36 G HA3 -0.307 3.662 3.960 0.014 0.000 0.260 36 G C 0.350 175.247 174.900 -0.005 0.000 0.977 36 G CA 0.281 45.395 45.100 0.025 0.000 0.641 36 G HN 0.650 nan 8.290 nan 0.000 0.533 37 V N 0.821 120.718 119.914 -0.030 0.000 2.394 37 V HA 0.516 4.645 4.120 0.014 0.000 0.282 37 V C 0.434 176.314 176.094 -0.357 0.000 1.031 37 V CA -0.791 61.422 62.300 -0.144 0.000 0.881 37 V CB 1.487 33.249 31.823 -0.102 0.000 0.982 37 V HN 0.452 nan 8.190 nan 0.000 0.451 38 H N 4.671 123.474 119.070 -0.445 0.000 2.610 38 H HA 0.409 4.973 4.556 0.014 0.000 0.336 38 H C -0.540 174.364 175.328 -0.707 0.000 1.087 38 H CA -0.218 55.581 56.048 -0.415 0.000 1.405 38 H CB 0.423 30.049 29.762 -0.227 0.000 1.460 38 H HN 0.715 nan 8.280 nan 0.000 0.538 39 H N 3.980 122.860 119.070 -0.317 0.000 3.078 39 H HA 0.412 4.977 4.556 0.014 0.000 0.319 39 H C 0.253 175.387 175.328 -0.323 0.000 0.995 39 H CA 0.003 55.792 56.048 -0.432 0.000 1.417 39 H CB 1.144 30.169 29.762 -1.229 0.000 1.598 39 H HN 1.069 nan 8.280 nan 0.000 0.515 40 G N 1.372 110.194 108.800 0.037 0.000 2.316 40 G HA2 0.103 4.071 3.960 0.014 0.000 0.349 40 G HA3 0.103 4.071 3.960 0.014 0.000 0.349 40 G C -0.058 174.951 174.900 0.181 0.000 1.274 40 G CA -0.457 44.683 45.100 0.066 0.000 1.018 40 G HN 0.740 nan 8.290 nan 0.000 0.486 41 G N -1.488 107.392 108.800 0.133 0.000 2.508 41 G HA2 0.515 4.483 3.960 0.014 0.000 0.278 41 G HA3 0.515 4.483 3.960 0.014 0.000 0.278 41 G C 0.921 175.944 174.900 0.205 0.000 1.389 41 G CA 0.941 46.108 45.100 0.112 0.000 1.050 41 G HN 1.389 nan 8.290 nan 0.000 0.522 42 S N -0.920 114.837 115.700 0.095 0.000 2.559 42 S HA 0.298 4.776 4.470 0.014 0.000 0.226 42 S C 1.189 175.834 174.600 0.076 0.000 1.000 42 S CA 0.078 58.326 58.200 0.080 0.000 0.948 42 S CB 0.403 63.603 63.200 0.000 0.000 0.870 42 S HN 0.882 nan 8.310 nan 0.000 0.497 43 G N 0.835 109.691 108.800 0.094 0.000 2.683 43 G HA2 0.498 4.466 3.960 0.014 0.000 0.260 43 G HA3 0.498 4.466 3.960 0.014 0.000 0.260 43 G C 0.608 175.561 174.900 0.088 0.000 1.238 43 G CA 0.226 45.388 45.100 0.103 0.000 0.934 43 G HN 0.707 nan 8.290 nan 0.000 0.534 44 G N -0.356 108.482 108.800 0.065 0.000 2.752 44 G HA2 -0.189 3.779 3.960 0.014 0.000 0.234 44 G HA3 -0.189 3.779 3.960 0.014 0.000 0.234 44 G C -0.331 174.580 174.900 0.018 0.000 1.367 44 G CA -0.080 45.041 45.100 0.034 0.000 0.879 44 G HN 0.903 nan 8.290 nan 0.000 0.563 45 N N -0.616 118.084 118.700 -0.000 0.000 2.405 45 N HA 0.524 5.272 4.740 0.014 0.000 0.299 45 N C -0.278 175.206 175.510 -0.042 0.000 1.075 45 N CA -0.651 52.392 53.050 -0.013 0.000 0.884 45 N CB 1.853 40.333 38.487 -0.011 0.000 1.194 45 N HN 0.652 nan 8.380 nan 0.000 0.491 46 L N 1.875 123.075 121.223 -0.039 0.000 2.319 46 L HA 0.227 4.575 4.340 0.014 0.000 0.280 46 L C 0.659 177.462 176.870 -0.112 0.000 1.099 46 L CA -0.071 54.731 54.840 -0.064 0.000 0.828 46 L CB 0.155 42.202 42.059 -0.021 0.000 1.150 46 L HN 0.634 nan 8.230 nan 0.000 0.442 47 S N 5.791 121.356 115.700 -0.224 0.000 2.600 47 S HA 0.580 5.058 4.470 0.014 0.000 0.265 47 S C -2.341 172.198 174.600 -0.102 0.000 1.325 47 S CA -1.050 56.958 58.200 -0.319 0.000 1.002 47 S CB 0.163 62.866 63.200 -0.828 0.000 0.921 47 S HN 0.601 nan 8.310 nan 0.000 0.554 48 P HA 0.228 nan 4.420 nan 0.000 0.270 48 P C -0.489 176.895 177.300 0.140 0.000 1.223 48 P CA -0.259 62.871 63.100 0.051 0.000 0.785 48 P CB 0.006 31.747 31.700 0.069 0.000 0.923 49 T N 1.925 116.552 114.554 0.121 0.000 2.817 49 T HA 0.303 4.661 4.350 0.014 0.000 0.293 49 T C -0.379 174.428 174.700 0.178 0.000 0.964 49 T CA 0.083 62.275 62.100 0.154 0.000 1.085 49 T CB -0.214 68.701 68.868 0.077 0.000 0.921 49 T HN 0.160 nan 8.240 nan 0.000 0.502 50 F N 3.289 123.281 119.950 0.071 0.000 2.405 50 F HA 0.426 4.960 4.527 0.012 0.000 0.355 50 F C 0.218 175.898 175.800 -0.200 0.000 1.121 50 F CA -0.481 57.493 58.000 -0.043 0.000 1.112 50 F CB 0.829 39.809 39.000 -0.034 0.000 1.126 50 F HN 0.380 nan 8.300 nan 0.000 0.481 51 T N 7.289 121.593 114.554 -0.417 0.000 2.786 51 T HA 0.382 4.740 4.350 0.014 0.000 0.283 51 T C -0.649 173.870 174.700 -0.302 0.000 0.992 51 T CA -0.252 61.719 62.100 -0.216 0.000 0.954 51 T CB 0.267 69.069 68.868 -0.110 0.000 0.934 51 T HN 0.261 nan 8.240 nan 0.000 0.440 52 F N 2.129 122.143 119.950 0.106 0.000 2.495 52 F HA 0.463 5.001 4.527 0.018 0.000 0.365 52 F C 1.513 177.350 175.800 0.062 0.000 1.090 52 F CA -0.122 57.972 58.000 0.156 0.000 1.235 52 F CB 0.541 39.657 39.000 0.194 0.000 1.119 52 F HN 0.656 nan 8.300 nan 0.000 0.562 53 G N 1.206 110.118 108.800 0.187 0.000 2.616 53 G HA2 0.239 4.207 3.960 0.014 0.000 0.268 53 G HA3 0.239 4.207 3.960 0.014 0.000 0.268 53 G C -0.385 174.607 174.900 0.153 0.000 1.213 53 G CA -0.692 44.480 45.100 0.119 0.000 0.926 53 G HN 0.623 nan 8.290 nan 0.000 0.523 54 S N -1.007 114.755 115.700 0.103 0.000 2.533 54 S HA 0.408 4.886 4.470 0.014 0.000 0.282 54 S C 1.517 176.183 174.600 0.110 0.000 1.304 54 S CA 1.010 59.270 58.200 0.099 0.000 1.063 54 S CB -0.029 63.213 63.200 0.069 0.000 0.881 54 S HN 2.223 nan 8.310 nan 0.000 0.493 55 G N 3.063 111.943 108.800 0.132 0.000 2.148 55 G HA2 -0.246 3.723 3.960 0.014 0.000 0.254 55 G HA3 -0.246 3.723 3.960 0.014 0.000 0.254 55 G C -0.125 174.877 174.900 0.170 0.000 0.981 55 G CA 0.547 45.739 45.100 0.154 0.000 0.670 55 G HN 0.814 nan 8.290 nan 0.000 0.528 56 E N -0.138 120.176 120.200 0.191 0.000 2.179 56 E HA 0.685 5.044 4.350 0.014 0.000 0.275 56 E C -0.184 176.591 176.600 0.292 0.000 0.945 56 E CA -1.229 55.282 56.400 0.184 0.000 0.792 56 E CB 0.841 30.707 29.700 0.278 0.000 1.125 56 E HN 0.624 nan 8.360 nan 0.000 0.397 57 Y N 0.975 121.390 120.300 0.192 0.000 2.638 57 Y HA 0.465 5.027 4.550 0.021 0.000 0.335 57 Y C -0.915 175.019 175.900 0.056 0.000 1.155 57 Y CA -1.379 56.705 58.100 -0.027 0.000 1.046 57 Y CB 0.395 38.803 38.460 -0.088 0.000 1.303 57 Y HN 0.302 nan 8.280 nan 0.000 0.460 58 I N 2.748 123.364 120.570 0.078 0.000 2.587 58 I HA 0.086 4.264 4.170 0.014 0.000 0.284 58 I C 0.653 176.882 176.117 0.188 0.000 1.134 58 I CA 0.665 61.947 61.300 -0.031 0.000 1.410 58 I CB 1.031 38.804 38.000 -0.378 0.000 1.392 58 I HN 0.855 nan 8.210 nan 0.000 0.545 59 S N 3.774 119.572 115.700 0.164 0.000 2.520 59 S HA 0.169 4.647 4.470 0.014 0.000 0.219 59 S C 0.434 175.117 174.600 0.138 0.000 1.028 59 S CA -0.389 57.947 58.200 0.226 0.000 0.921 59 S CB 0.333 63.636 63.200 0.171 0.000 0.844 59 S HN 0.729 nan 8.310 nan 0.000 0.495 60 N N 0.440 119.199 118.700 0.098 0.000 2.406 60 N HA 0.445 5.193 4.740 0.014 0.000 0.283 60 N C -2.084 173.472 175.510 0.077 0.000 1.074 60 N CA -0.137 52.954 53.050 0.069 0.000 0.916 60 N CB 2.176 40.710 38.487 0.078 0.000 1.639 60 N HN 0.399 nan 8.380 nan 0.000 0.485 61 M N 2.139 121.753 119.600 0.023 0.000 2.322 61 M HA 0.401 4.889 4.480 0.014 0.000 0.286 61 M C -1.638 174.648 176.300 -0.024 0.000 1.111 61 M CA -0.267 55.050 55.300 0.028 0.000 0.941 61 M CB 1.949 34.523 32.600 -0.042 0.000 1.671 61 M HN 0.345 nan 8.290 nan 0.000 0.470 62 T N 5.800 120.348 114.554 -0.009 0.000 2.809 62 T HA 0.634 4.992 4.350 0.014 0.000 0.284 62 T C -0.719 173.941 174.700 -0.066 0.000 0.992 62 T CA -0.394 61.687 62.100 -0.031 0.000 0.957 62 T CB 0.793 69.657 68.868 -0.006 0.000 0.942 62 T HN 0.543 nan 8.240 nan 0.000 0.439 63 I N 3.357 123.850 120.570 -0.129 0.000 2.418 63 I HA 0.419 4.598 4.170 0.014 0.000 0.287 63 I C 0.204 176.306 176.117 -0.025 0.000 1.008 63 I CA -0.909 60.294 61.300 -0.161 0.000 1.104 63 I CB 1.752 39.442 38.000 -0.516 0.000 1.264 63 I HN 0.319 nan 8.210 nan 0.000 0.438 64 R N 4.455 124.966 120.500 0.019 0.000 2.297 64 R HA 0.628 4.977 4.340 0.014 0.000 0.308 64 R C -0.469 175.885 176.300 0.089 0.000 1.029 64 R CA -0.403 55.734 56.100 0.061 0.000 0.929 64 R CB 1.606 31.940 30.300 0.057 0.000 1.046 64 R HN 0.771 nan 8.270 nan 0.000 0.461 65 S N 0.221 115.984 115.700 0.106 0.000 2.547 65 S HA 0.731 5.210 4.470 0.014 0.000 0.270 65 S C -0.324 174.321 174.600 0.074 0.000 1.150 65 S CA -0.448 57.821 58.200 0.115 0.000 0.850 65 S CB 2.276 65.581 63.200 0.175 0.000 1.118 65 S HN 0.658 nan 8.310 nan 0.000 0.461 66 G N 0.562 109.381 108.800 0.032 0.000 3.009 66 G HA2 0.349 4.317 3.960 0.014 0.000 0.193 66 G HA3 0.349 4.317 3.960 0.014 0.000 0.193 66 G C -0.325 174.533 174.900 -0.070 0.000 1.636 66 G CA -0.082 45.002 45.100 -0.026 0.000 0.832 66 G HN 0.597 nan 8.290 nan 0.000 0.795 67 D N -0.446 119.830 120.400 -0.207 0.000 2.277 67 D HA 0.156 4.804 4.640 0.014 0.000 0.208 67 D C -0.053 176.109 176.300 -0.229 0.000 0.962 67 D CA 0.989 54.813 54.000 -0.294 0.000 0.865 67 D CB 0.281 40.775 40.800 -0.512 0.000 0.939 67 D HN 0.159 nan 8.370 nan 0.000 0.510 68 Y N -0.373 119.875 120.300 -0.086 0.000 2.693 68 Y HA 0.371 4.929 4.550 0.013 0.000 0.331 68 Y C 0.414 176.307 175.900 -0.012 0.000 1.092 68 Y CA -1.665 56.387 58.100 -0.080 0.000 1.131 68 Y CB 0.659 38.945 38.460 -0.289 0.000 1.318 68 Y HN -0.315 nan 8.280 nan 0.000 0.510 69 I N 1.911 122.616 120.570 0.225 0.000 2.337 69 I HA 0.107 4.286 4.170 0.014 0.000 0.291 69 I C 0.037 176.261 176.117 0.179 0.000 1.046 69 I CA -0.161 61.242 61.300 0.172 0.000 1.324 69 I CB 0.465 38.560 38.000 0.160 0.000 1.409 69 I HN 0.690 nan 8.210 nan 0.000 0.494 70 D N 3.986 124.491 120.400 0.175 0.000 2.216 70 D HA 0.009 4.657 4.640 0.014 0.000 0.208 70 D C 0.676 177.070 176.300 0.157 0.000 0.960 70 D CA 0.996 55.131 54.000 0.226 0.000 0.861 70 D CB 0.387 41.305 40.800 0.197 0.000 0.985 70 D HN 0.445 nan 8.370 nan 0.000 0.493 71 N N -0.078 118.688 118.700 0.111 0.000 2.446 71 N HA 0.339 5.088 4.740 0.014 0.000 0.272 71 N C -2.013 173.541 175.510 0.074 0.000 1.127 71 N CA -0.493 52.607 53.050 0.083 0.000 0.896 71 N CB 1.913 40.428 38.487 0.046 0.000 1.658 71 N HN -0.022 nan 8.380 nan 0.000 0.483 72 I N 1.164 121.798 120.570 0.106 0.000 2.582 72 I HA 0.481 4.659 4.170 0.014 0.000 0.292 72 I C -1.010 175.179 176.117 0.119 0.000 1.066 72 I CA -0.266 61.112 61.300 0.130 0.000 1.053 72 I CB 1.816 39.950 38.000 0.224 0.000 1.241 72 I HN 0.476 nan 8.210 nan 0.000 0.421 73 S N 6.269 122.023 115.700 0.090 0.000 2.546 73 S HA 0.833 5.311 4.470 0.014 0.000 0.274 73 S C -1.304 173.378 174.600 0.137 0.000 1.121 73 S CA -0.454 57.758 58.200 0.020 0.000 0.887 73 S CB 1.391 64.550 63.200 -0.068 0.000 1.094 73 S HN 0.523 nan 8.310 nan 0.000 0.474 74 F N 0.781 120.775 119.950 0.073 0.000 2.662 74 F HA 0.832 5.369 4.527 0.017 0.000 0.312 74 F C -1.074 174.720 175.800 -0.010 0.000 1.113 74 F CA -0.938 57.068 58.000 0.011 0.000 0.951 74 F CB 0.915 39.904 39.000 -0.018 0.000 1.344 74 F HN 0.448 nan 8.300 nan 0.000 0.462 75 E N 0.632 121.045 120.200 0.354 0.000 2.312 75 E HA 0.470 4.828 4.350 0.014 0.000 0.267 75 E C -0.967 175.802 176.600 0.282 0.000 0.894 75 E CA -0.856 55.690 56.400 0.244 0.000 0.773 75 E CB 2.311 32.085 29.700 0.123 0.000 1.241 75 E HN 0.824 nan 8.360 nan 0.000 0.432 76 T N -1.719 112.973 114.554 0.230 0.000 2.937 76 T HA 0.169 4.527 4.350 0.014 0.000 0.283 76 T C 1.050 175.758 174.700 0.012 0.000 1.012 76 T CA -0.760 61.431 62.100 0.151 0.000 0.997 76 T CB 0.734 69.766 68.868 0.274 0.000 1.136 76 T HN 0.472 nan 8.240 nan 0.000 0.551 77 N N 0.474 119.058 118.700 -0.193 0.000 2.520 77 N HA -0.079 4.669 4.740 0.014 0.000 0.185 77 N C 1.197 176.649 175.510 -0.097 0.000 1.068 77 N CA 0.765 53.674 53.050 -0.235 0.000 0.911 77 N CB -0.472 37.662 38.487 -0.589 0.000 0.961 77 N HN 0.678 nan 8.380 nan 0.000 0.446 78 M N -0.567 119.015 119.600 -0.030 0.000 2.453 78 M HA 0.231 4.719 4.480 0.014 0.000 0.239 78 M C 0.779 177.112 176.300 0.056 0.000 1.151 78 M CA 0.304 55.619 55.300 0.025 0.000 0.989 78 M CB 0.396 33.026 32.600 0.051 0.000 1.548 78 M HN 0.316 nan 8.290 nan 0.000 0.479 79 G N 1.600 110.437 108.800 0.062 0.000 2.159 79 G HA2 -0.237 3.731 3.960 0.014 0.000 0.256 79 G HA3 -0.237 3.731 3.960 0.014 0.000 0.256 79 G C 0.070 175.028 174.900 0.097 0.000 0.977 79 G CA -0.134 45.006 45.100 0.066 0.000 0.652 79 G HN 0.451 nan 8.290 nan 0.000 0.531 80 R N -0.063 120.533 120.500 0.161 0.000 2.500 80 R HA 0.666 5.014 4.340 0.014 0.000 0.275 80 R C 0.401 176.825 176.300 0.207 0.000 1.051 80 R CA -0.363 55.875 56.100 0.230 0.000 1.088 80 R CB 0.865 31.398 30.300 0.388 0.000 1.063 80 R HN 0.241 nan 8.270 nan 0.000 0.511 81 R N 1.267 121.854 120.500 0.146 0.000 2.740 81 R HA 0.393 4.741 4.340 0.014 0.000 0.282 81 R C -1.308 174.925 176.300 -0.111 0.000 0.969 81 R CA -0.726 55.362 56.100 -0.020 0.000 0.918 81 R CB 1.706 31.977 30.300 -0.049 0.000 1.175 81 R HN 0.425 nan 8.270 nan 0.000 0.464 82 F N 1.302 120.858 119.950 -0.657 0.000 2.518 82 F HA 0.531 5.067 4.527 0.015 0.000 0.323 82 F C 0.345 175.798 175.800 -0.579 0.000 1.129 82 F CA 0.425 57.969 58.000 -0.759 0.000 0.920 82 F CB 1.578 39.467 39.000 -1.852 0.000 1.160 82 F HN 0.795 nan 8.300 nan 0.000 0.440 83 G N 5.063 113.223 108.800 -1.066 0.000 2.693 83 G HA2 -0.172 3.796 3.960 0.014 0.000 0.226 83 G HA3 -0.172 3.796 3.960 0.014 0.000 0.226 83 G C -2.992 171.493 174.900 -0.691 0.000 1.354 83 G CA -0.894 43.461 45.100 -1.241 0.000 0.873 83 G HN 0.614 nan 8.290 nan 0.000 0.562 84 P HA 0.559 nan 4.420 nan 0.000 0.271 84 P C -0.915 175.988 177.300 -0.661 0.000 1.218 84 P CA 0.083 62.916 63.100 -0.445 0.000 0.780 84 P CB 0.316 31.877 31.700 -0.232 0.000 0.901 85 Y N 0.797 120.999 120.300 -0.163 0.000 2.462 85 Y HA 0.646 5.203 4.550 0.013 0.000 0.346 85 Y C 0.963 176.829 175.900 -0.056 0.000 0.976 85 Y CA 0.084 58.104 58.100 -0.133 0.000 1.044 85 Y CB 2.157 40.521 38.460 -0.161 0.000 1.230 85 Y HN 0.793 nan 8.280 nan 0.000 0.455 86 G N 0.481 109.348 108.800 0.113 0.000 2.352 86 G HA2 0.335 4.303 3.960 0.014 0.000 0.324 86 G HA3 0.335 4.303 3.960 0.014 0.000 0.324 86 G C -0.332 174.573 174.900 0.009 0.000 1.249 86 G CA -0.463 44.674 45.100 0.062 0.000 1.053 86 G HN 1.058 nan 8.290 nan 0.000 0.492 87 G N -1.652 107.151 108.800 0.005 0.000 2.671 87 G HA2 0.696 4.664 3.960 0.014 0.000 0.275 87 G HA3 0.696 4.664 3.960 0.014 0.000 0.275 87 G C 1.125 176.031 174.900 0.009 0.000 1.368 87 G CA 1.093 46.180 45.100 -0.021 0.000 1.044 87 G HN 1.973 nan 8.290 nan 0.000 0.543 88 S N -1.424 114.279 115.700 0.004 0.000 2.539 88 S HA 0.370 4.849 4.470 0.014 0.000 0.221 88 S C 1.107 175.727 174.600 0.033 0.000 0.987 88 S CA 0.288 58.495 58.200 0.012 0.000 0.929 88 S CB 0.265 63.463 63.200 -0.004 0.000 0.832 88 S HN 0.862 nan 8.310 nan 0.000 0.492 89 G N 0.608 109.446 108.800 0.063 0.000 2.588 89 G HA2 0.551 4.519 3.960 0.014 0.000 0.278 89 G HA3 0.551 4.519 3.960 0.014 0.000 0.278 89 G C 0.678 175.627 174.900 0.082 0.000 1.307 89 G CA -0.041 45.111 45.100 0.086 0.000 1.016 89 G HN 1.252 nan 8.290 nan 0.000 0.503 90 G N -1.393 107.449 108.800 0.070 0.000 2.698 90 G HA2 0.106 4.074 3.960 0.014 0.000 0.233 90 G HA3 0.106 4.074 3.960 0.014 0.000 0.233 90 G C -0.030 174.898 174.900 0.047 0.000 1.352 90 G CA 0.185 45.318 45.100 0.056 0.000 0.879 90 G HN 1.519 nan 8.290 nan 0.000 0.567 91 S N -0.573 115.158 115.700 0.051 0.000 2.542 91 S HA 0.825 5.303 4.470 0.014 0.000 0.293 91 S C 0.416 175.054 174.600 0.064 0.000 1.089 91 S CA 0.220 58.449 58.200 0.048 0.000 0.961 91 S CB 1.847 65.072 63.200 0.041 0.000 1.062 91 S HN 1.918 nan 8.310 nan 0.000 0.483 92 A N 2.361 125.214 122.820 0.054 0.000 2.310 92 A HA 0.743 5.071 4.320 0.014 0.000 0.299 92 A C -0.327 177.305 177.584 0.080 0.000 1.147 92 A CA -0.573 51.499 52.037 0.058 0.000 0.818 92 A CB 0.028 19.050 19.000 0.035 0.000 1.096 92 A HN 0.862 nan 8.150 nan 0.000 0.495 93 N N -0.323 118.446 118.700 0.114 0.000 2.264 93 N HA 0.615 5.363 4.740 0.014 0.000 0.288 93 N C -1.394 174.197 175.510 0.135 0.000 1.094 93 N CA -0.436 52.712 53.050 0.162 0.000 0.817 93 N CB 2.446 41.113 38.487 0.301 0.000 1.604 93 N HN 0.518 nan 8.380 nan 0.000 0.473 94 T N 1.409 116.024 114.554 0.102 0.000 2.861 94 T HA 0.450 4.808 4.350 0.014 0.000 0.287 94 T C -0.702 174.019 174.700 0.034 0.000 1.003 94 T CA -0.537 61.591 62.100 0.046 0.000 0.977 94 T CB 0.751 69.636 68.868 0.028 0.000 0.996 94 T HN 0.151 nan 8.240 nan 0.000 0.448 95 L N 2.621 123.829 121.223 -0.026 0.000 2.275 95 L HA 0.645 4.993 4.340 0.014 0.000 0.288 95 L C 0.396 177.235 176.870 -0.052 0.000 1.046 95 L CA -0.503 54.271 54.840 -0.109 0.000 0.805 95 L CB 1.439 43.312 42.059 -0.311 0.000 1.193 95 L HN 0.533 nan 8.230 nan 0.000 0.426 96 S N 3.044 118.736 115.700 -0.013 0.000 2.500 96 S HA 0.371 4.849 4.470 0.014 0.000 0.301 96 S C -0.007 174.638 174.600 0.074 0.000 1.092 96 S CA -0.533 57.688 58.200 0.035 0.000 1.030 96 S CB 0.912 64.137 63.200 0.042 0.000 1.031 96 S HN 0.717 nan 8.310 nan 0.000 0.483 97 N N 1.710 120.481 118.700 0.117 0.000 2.671 97 N HA -0.166 4.583 4.740 0.014 0.000 0.261 97 N C -0.489 175.167 175.510 0.243 0.000 1.053 97 N CA 1.111 54.286 53.050 0.207 0.000 0.732 97 N CB -1.641 36.967 38.487 0.201 0.000 0.887 97 N HN 0.840 nan 8.380 nan 0.000 0.546 98 V N -1.753 118.275 119.914 0.190 0.000 3.182 98 V HA 0.792 4.920 4.120 0.014 0.000 0.311 98 V C 0.150 176.329 176.094 0.142 0.000 1.221 98 V CA -0.810 61.523 62.300 0.055 0.000 1.060 98 V CB 2.142 33.959 31.823 -0.009 0.000 1.164 98 V HN 0.346 nan 8.190 nan 0.000 0.466 99 K N 0.909 121.261 120.400 -0.079 0.000 2.640 99 K HA 0.610 4.938 4.320 0.014 0.000 0.245 99 K C -1.669 174.877 176.600 -0.090 0.000 0.962 99 K CA -0.538 55.654 56.287 -0.159 0.000 0.896 99 K CB 1.904 34.090 32.500 -0.523 0.000 1.147 99 K HN 0.701 nan 8.250 nan 0.000 0.445 100 V N 6.811 126.709 119.914 -0.026 0.000 2.508 100 V HA 0.081 4.209 4.120 0.014 0.000 0.281 100 V C 1.319 177.361 176.094 -0.087 0.000 1.041 100 V CA 0.050 62.339 62.300 -0.018 0.000 1.016 100 V CB 0.661 32.430 31.823 -0.090 0.000 0.984 100 V HN 0.837 nan 8.190 nan 0.000 0.478 101 I N 1.582 122.138 120.570 -0.025 0.000 3.790 101 I HA 0.435 4.613 4.170 0.014 0.000 0.305 101 I C 0.580 176.672 176.117 -0.043 0.000 1.253 101 I CA 0.375 61.638 61.300 -0.063 0.000 1.355 101 I CB 0.631 38.597 38.000 -0.058 0.000 1.137 101 I HN 0.608 nan 8.210 nan 0.000 0.435 102 Q N 1.008 120.827 119.800 0.031 0.000 2.391 102 Q HA 0.622 4.970 4.340 0.014 0.000 0.279 102 Q C -1.791 174.274 176.000 0.109 0.000 1.028 102 Q CA -0.390 55.426 55.803 0.022 0.000 0.836 102 Q CB 2.561 31.258 28.738 -0.069 0.000 1.414 102 Q HN 0.371 nan 8.270 nan 0.000 0.397 103 I N 3.165 123.784 120.570 0.082 0.000 2.382 103 I HA 0.475 4.653 4.170 0.014 0.000 0.286 103 I C -0.406 175.762 176.117 0.085 0.000 1.002 103 I CA -0.460 60.913 61.300 0.122 0.000 1.135 103 I CB 1.744 39.816 38.000 0.120 0.000 1.288 103 I HN 0.610 nan 8.210 nan 0.000 0.448 104 N N 3.118 121.830 118.700 0.021 0.000 2.592 104 N HA 0.905 5.653 4.740 0.014 0.000 0.292 104 N C -0.143 175.061 175.510 -0.511 0.000 1.260 104 N CA -0.798 52.104 53.050 -0.246 0.000 0.910 104 N CB 2.216 40.600 38.487 -0.170 0.000 1.257 104 N HN 0.699 nan 8.380 nan 0.000 0.569 105 G N -0.866 107.238 108.800 -1.160 0.000 2.348 105 G HA2 0.433 4.401 3.960 0.014 0.000 0.296 105 G HA3 0.433 4.401 3.960 0.014 0.000 0.296 105 G C -1.839 172.533 174.900 -0.880 0.000 1.258 105 G CA -0.414 44.148 45.100 -0.897 0.000 0.868 105 G HN 0.423 nan 8.290 nan 0.000 0.488 106 S N -1.120 114.459 115.700 -0.201 0.000 2.540 106 S HA 0.905 5.383 4.470 0.014 0.000 0.275 106 S C -0.356 174.449 174.600 0.340 0.000 1.123 106 S CA 0.185 58.444 58.200 0.099 0.000 0.907 106 S CB 1.631 64.866 63.200 0.057 0.000 1.081 106 S HN 1.891 nan 8.310 nan 0.000 0.476 107 A N 1.225 124.264 122.820 0.364 0.000 2.587 107 A HA 0.975 5.303 4.320 0.014 0.000 0.293 107 A C 0.127 177.806 177.584 0.157 0.000 1.087 107 A CA -0.192 52.005 52.037 0.267 0.000 0.692 107 A CB 1.321 20.477 19.000 0.261 0.000 1.291 107 A HN 0.993 nan 8.150 nan 0.000 0.407 108 G N -0.612 108.236 108.800 0.079 0.000 3.190 108 G HA2 0.422 4.390 3.960 0.014 0.000 0.191 108 G HA3 0.422 4.390 3.960 0.014 0.000 0.191 108 G C -0.137 174.726 174.900 -0.061 0.000 1.523 108 G CA 0.639 45.746 45.100 0.013 0.000 0.842 108 G HN 0.456 nan 8.290 nan 0.000 0.782 109 D N -0.390 119.888 120.400 -0.203 0.000 2.178 109 D HA 0.122 4.770 4.640 0.014 0.000 0.202 109 D C 0.047 176.116 176.300 -0.386 0.000 0.974 109 D CA 1.106 54.880 54.000 -0.376 0.000 0.841 109 D CB 0.075 40.478 40.800 -0.661 0.000 0.953 109 D HN 0.180 nan 8.370 nan 0.000 0.478 110 Y N -0.827 119.394 120.300 -0.131 0.000 2.659 110 Y HA 0.424 4.982 4.550 0.013 0.000 0.333 110 Y C -0.174 175.674 175.900 -0.086 0.000 1.064 110 Y CA -1.691 56.301 58.100 -0.180 0.000 1.141 110 Y CB 0.373 38.522 38.460 -0.518 0.000 1.316 110 Y HN -0.320 nan 8.280 nan 0.000 0.509 111 L N 2.024 123.342 121.223 0.159 0.000 2.312 111 L HA 0.296 4.644 4.340 0.014 0.000 0.287 111 L C 0.102 177.090 176.870 0.195 0.000 1.091 111 L CA 0.129 55.080 54.840 0.185 0.000 0.846 111 L CB -0.449 41.720 42.059 0.184 0.000 1.219 111 L HN 0.594 nan 8.230 nan 0.000 0.439 112 D N 0.995 121.531 120.400 0.227 0.000 2.097 112 D HA -0.037 4.611 4.640 0.014 0.000 0.197 112 D C 0.322 176.766 176.300 0.239 0.000 0.984 112 D CA 1.660 55.834 54.000 0.290 0.000 0.826 112 D CB 0.220 41.171 40.800 0.252 0.000 0.973 112 D HN 0.632 nan 8.370 nan 0.000 0.460 113 S N -1.253 114.571 115.700 0.206 0.000 2.596 113 S HA 0.643 5.121 4.470 0.014 0.000 0.270 113 S C -1.357 173.340 174.600 0.162 0.000 1.155 113 S CA -1.106 57.198 58.200 0.173 0.000 0.827 113 S CB 1.505 64.777 63.200 0.119 0.000 1.130 113 S HN 0.032 nan 8.310 nan 0.000 0.467 114 L N 1.141 122.476 121.223 0.186 0.000 2.370 114 L HA 0.666 5.015 4.340 0.014 0.000 0.266 114 L C -1.472 175.523 176.870 0.208 0.000 1.002 114 L CA -0.635 54.305 54.840 0.167 0.000 0.818 114 L CB 2.157 44.330 42.059 0.190 0.000 1.325 114 L HN 0.757 nan 8.230 nan 0.000 0.418 115 D N 2.978 123.464 120.400 0.142 0.000 2.440 115 D HA 0.370 5.018 4.640 0.014 0.000 0.252 115 D C -0.932 175.513 176.300 0.240 0.000 1.180 115 D CA -0.298 53.809 54.000 0.178 0.000 0.894 115 D CB 1.086 41.963 40.800 0.129 0.000 1.111 115 D HN 0.118 nan 8.370 nan 0.000 0.544 116 I N 3.927 124.660 120.570 0.271 0.000 2.315 116 I HA 0.216 4.395 4.170 0.014 0.000 0.291 116 I C -0.397 175.897 176.117 0.296 0.000 1.006 116 I CA -0.626 60.855 61.300 0.301 0.000 1.265 116 I CB 0.387 38.563 38.000 0.294 0.000 1.387 116 I HN 0.274 nan 8.210 nan 0.000 0.475 117 Y N 7.577 128.003 120.300 0.209 0.000 2.335 117 Y HA 0.458 5.013 4.550 0.009 0.000 0.339 117 Y C -0.040 175.945 175.900 0.142 0.000 0.987 117 Y CA -0.475 57.698 58.100 0.122 0.000 1.140 117 Y CB 0.928 39.391 38.460 0.005 0.000 1.173 117 Y HN 0.476 nan 8.280 nan 0.000 0.486 118 Y N -1.096 119.215 120.300 0.018 0.000 2.581 118 Y HA 0.652 5.209 4.550 0.013 0.000 0.337 118 Y C -1.171 174.641 175.900 -0.147 0.000 1.108 118 Y CA -1.963 56.093 58.100 -0.074 0.000 1.033 118 Y CB 1.042 39.454 38.460 -0.080 0.000 1.318 118 Y HN 0.415 nan 8.280 nan 0.000 0.459 119 E N 1.739 121.826 120.200 -0.189 0.000 2.259 119 E HA 0.240 4.598 4.350 0.014 0.000 0.281 119 E C -1.089 175.238 176.600 -0.455 0.000 1.037 119 E CA -0.633 55.532 56.400 -0.392 0.000 0.854 119 E CB 0.981 30.425 29.700 -0.426 0.000 1.051 119 E HN 0.481 nan 8.360 nan 0.000 0.409 120 Q N 3.337 122.927 119.800 -0.349 0.000 2.331 120 Q HA 0.203 4.551 4.340 0.014 0.000 0.257 120 Q C -1.681 174.206 176.000 -0.189 0.000 0.957 120 Q CA -0.234 55.480 55.803 -0.149 0.000 0.923 120 Q CB 0.283 29.021 28.738 -0.001 0.000 1.212 120 Q HN 0.379 nan 8.270 nan 0.000 0.443 121 Y N 0.000 120.351 120.300 0.086 0.000 2.660 121 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 121 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 121 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758