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 3bim_1_E DATA FIRST_RESID 6 DATA SEQUENCE DSQIQFTRHA SDVLLNLNRL RSRDILTDVV IVVSREQFRA HKTVLMACSG DATA SEQUENCE LFYSIFTDQL KRNLSVINLD PEINPEGFNI LLDFMYTSRL NLREGNIMAV DATA SEQUENCE MATAMYLQME HVVDTCRKFI KAS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.301 176.300 0.001 0.000 2.045 6 D CA 0.000 54.001 54.000 0.001 0.000 0.868 6 D CB 0.000 40.800 40.800 0.001 0.000 0.688 7 S N 2.190 117.892 115.700 0.003 0.000 2.618 7 S HA 0.647 5.117 4.470 0.000 0.000 0.277 7 S C -1.776 172.829 174.600 0.009 0.000 1.138 7 S CA -0.440 57.762 58.200 0.003 0.000 0.844 7 S CB 2.135 65.336 63.200 0.001 0.000 1.127 7 S HN 0.369 nan 8.310 nan 0.000 0.474 8 Q N 3.037 122.841 119.800 0.008 0.000 2.275 8 Q HA 0.439 4.779 4.340 0.000 0.000 0.258 8 Q C -1.820 174.189 176.000 0.015 0.000 0.960 8 Q CA -0.378 55.436 55.803 0.018 0.000 0.801 8 Q CB 1.162 29.910 28.738 0.016 0.000 1.302 8 Q HN 0.783 nan 8.270 nan 0.000 0.433 9 I N 2.210 122.806 120.570 0.043 0.000 2.441 9 I HA 0.410 4.580 4.170 0.000 0.000 0.295 9 I C -0.220 175.948 176.117 0.086 0.000 0.994 9 I CA -0.732 60.574 61.300 0.010 0.000 1.144 9 I CB 2.054 40.041 38.000 -0.023 0.000 1.314 9 I HN 0.452 nan 8.210 nan 0.000 0.445 10 Q N 5.434 125.223 119.800 -0.019 0.000 2.327 10 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 10 Q C -1.815 174.191 176.000 0.011 0.000 1.022 10 Q CA -0.690 55.160 55.803 0.078 0.000 0.773 10 Q CB 1.624 30.380 28.738 0.030 0.000 1.251 10 Q HN 0.474 nan 8.270 nan 0.000 0.457 11 F N 2.190 122.126 119.950 -0.022 0.000 2.390 11 F HA 0.151 4.678 4.527 0.000 0.000 0.361 11 F C 1.647 177.474 175.800 0.044 0.000 1.124 11 F CA -0.261 57.739 58.000 0.001 0.000 1.149 11 F CB 1.479 40.463 39.000 -0.027 0.000 1.160 11 F HN 0.562 nan 8.300 nan 0.000 0.501 12 T N -0.763 113.870 114.554 0.131 0.000 3.055 12 T HA -0.047 4.303 4.350 0.000 0.000 0.265 12 T C 1.427 176.196 174.700 0.116 0.000 1.111 12 T CA 0.658 62.817 62.100 0.099 0.000 1.118 12 T CB -0.117 68.774 68.868 0.037 0.000 0.909 12 T HN 0.556 nan 8.240 nan 0.000 0.501 13 R N -0.347 120.244 120.500 0.152 0.000 2.334 13 R HA 0.232 4.572 4.340 0.000 0.000 0.216 13 R C 1.819 178.201 176.300 0.137 0.000 0.905 13 R CA 0.201 56.372 56.100 0.118 0.000 1.064 13 R CB -0.413 29.944 30.300 0.094 0.000 1.046 13 R HN 0.477 nan 8.270 nan 0.000 0.508 14 H N 1.935 121.057 119.070 0.087 0.000 2.357 14 H HA 0.028 4.584 4.556 0.000 0.000 0.301 14 H C 1.987 177.319 175.328 0.006 0.000 1.082 14 H CA 1.935 58.009 56.048 0.044 0.000 1.342 14 H CB 0.120 29.908 29.762 0.042 0.000 1.389 14 H HN 0.202 nan 8.280 nan 0.000 0.511 15 A N -0.554 122.202 122.820 -0.106 0.000 1.898 15 A HA -0.137 4.184 4.320 0.000 0.000 0.216 15 A C 2.651 180.144 177.584 -0.153 0.000 1.181 15 A CA 1.663 53.591 52.037 -0.181 0.000 0.620 15 A CB -1.182 17.783 19.000 -0.058 0.000 0.819 15 A HN 0.519 nan 8.150 nan 0.000 0.442 16 S N -0.097 115.556 115.700 -0.078 0.000 2.359 16 S HA -0.208 4.262 4.470 0.000 0.000 0.224 16 S C 1.689 176.248 174.600 -0.068 0.000 1.035 16 S CA 1.798 59.963 58.200 -0.058 0.000 1.018 16 S CB -0.558 62.631 63.200 -0.017 0.000 0.876 16 S HN 0.564 nan 8.310 nan 0.000 0.448 17 D N 0.779 121.137 120.400 -0.071 0.000 2.104 17 D HA -0.080 4.560 4.640 0.000 0.000 0.194 17 D C 2.136 178.370 176.300 -0.109 0.000 0.994 17 D CA 1.316 55.278 54.000 -0.063 0.000 0.830 17 D CB -0.670 40.117 40.800 -0.021 0.000 0.959 17 D HN 0.334 nan 8.370 nan 0.000 0.452 18 V N 1.042 120.826 119.914 -0.217 0.000 2.343 18 V HA -0.214 3.906 4.120 0.000 0.000 0.247 18 V C 2.493 178.510 176.094 -0.127 0.000 1.051 18 V CA 1.084 63.256 62.300 -0.213 0.000 1.036 18 V CB -0.408 31.213 31.823 -0.337 0.000 0.654 18 V HN 0.109 nan 8.190 nan 0.000 0.451 19 L N -0.571 120.581 121.223 -0.118 0.000 2.044 19 L HA -0.068 4.272 4.340 0.000 0.000 0.205 19 L C 2.213 179.075 176.870 -0.013 0.000 1.075 19 L CA 1.636 56.428 54.840 -0.080 0.000 0.747 19 L CB -0.523 41.474 42.059 -0.104 0.000 0.903 19 L HN 0.265 nan 8.230 nan 0.000 0.435 20 L N 0.122 121.333 121.223 -0.020 0.000 2.021 20 L HA -0.289 4.051 4.340 0.000 0.000 0.215 20 L C 2.169 179.049 176.870 0.016 0.000 1.074 20 L CA 1.986 56.829 54.840 0.005 0.000 0.760 20 L CB -0.883 41.173 42.059 -0.005 0.000 0.889 20 L HN 0.389 nan 8.230 nan 0.000 0.433 21 N N -0.688 118.009 118.700 -0.004 0.000 2.270 21 N HA -0.105 4.635 4.740 0.000 0.000 0.181 21 N C 1.886 177.408 175.510 0.020 0.000 1.016 21 N CA 1.379 54.428 53.050 -0.001 0.000 0.870 21 N CB -0.301 38.172 38.487 -0.023 0.000 0.979 21 N HN 0.393 nan 8.380 nan 0.000 0.431 22 L N 0.740 121.983 121.223 0.034 0.000 2.093 22 L HA -0.109 4.231 4.340 0.000 0.000 0.208 22 L C 2.178 179.206 176.870 0.264 0.000 1.085 22 L CA 0.933 55.838 54.840 0.108 0.000 0.755 22 L CB -0.415 41.687 42.059 0.073 0.000 0.904 22 L HN 0.290 nan 8.230 nan 0.000 0.435 23 N N -0.178 118.664 118.700 0.238 0.000 2.142 23 N HA -0.175 4.565 4.740 0.000 0.000 0.186 23 N C 2.017 177.534 175.510 0.013 0.000 1.023 23 N CA 0.618 53.746 53.050 0.131 0.000 0.852 23 N CB 0.196 38.758 38.487 0.126 0.000 0.998 23 N HN 0.169 nan 8.380 nan 0.000 0.424 24 R N 1.140 121.656 120.500 0.027 0.000 2.103 24 R HA -0.121 4.219 4.340 0.000 0.000 0.242 24 R C 2.300 178.609 176.300 0.016 0.000 1.142 24 R CA 0.712 56.818 56.100 0.009 0.000 0.960 24 R CB -1.234 29.071 30.300 0.009 0.000 0.858 24 R HN 0.410 nan 8.270 nan 0.000 0.439 25 L N 0.154 121.405 121.223 0.047 0.000 2.046 25 L HA -0.124 4.216 4.340 0.000 0.000 0.208 25 L C 2.848 179.777 176.870 0.099 0.000 1.077 25 L CA 1.489 56.375 54.840 0.077 0.000 0.747 25 L CB -0.455 41.656 42.059 0.087 0.000 0.896 25 L HN 0.183 nan 8.230 nan 0.000 0.432 26 R N 0.434 120.984 120.500 0.084 0.000 2.096 26 R HA -0.162 4.178 4.340 0.000 0.000 0.235 26 R C 2.437 178.667 176.300 -0.117 0.000 1.127 26 R CA 1.729 57.777 56.100 -0.087 0.000 0.968 26 R CB -0.143 29.896 30.300 -0.435 0.000 0.861 26 R HN 0.428 nan 8.270 nan 0.000 0.440 27 S N -0.604 115.043 115.700 -0.088 0.000 2.489 27 S HA 0.025 4.495 4.470 0.000 0.000 0.228 27 S C 1.621 176.195 174.600 -0.043 0.000 0.995 27 S CA 0.212 58.369 58.200 -0.072 0.000 0.934 27 S CB 0.071 63.236 63.200 -0.058 0.000 0.771 27 S HN 0.380 nan 8.310 nan 0.000 0.522 28 R N 0.448 120.932 120.500 -0.025 0.000 2.362 28 R HA 0.176 4.516 4.340 0.000 0.000 0.227 28 R C -0.189 176.103 176.300 -0.013 0.000 0.905 28 R CA 0.524 56.615 56.100 -0.015 0.000 1.067 28 R CB 0.035 30.333 30.300 -0.004 0.000 1.078 28 R HN 0.355 nan 8.270 nan 0.000 0.516 29 D N 0.582 120.969 120.400 -0.023 0.000 2.981 29 D HA -0.170 4.470 4.640 0.000 0.000 0.223 29 D C -0.809 175.495 176.300 0.007 0.000 1.151 29 D CA 0.508 54.489 54.000 -0.032 0.000 0.827 29 D CB -1.083 39.692 40.800 -0.041 0.000 1.101 29 D HN 0.243 nan 8.370 nan 0.000 0.426 30 I N 1.281 121.882 120.570 0.053 0.000 2.436 30 I HA 0.092 4.262 4.170 0.000 0.000 0.289 30 I C 1.609 177.843 176.117 0.195 0.000 1.083 30 I CA -0.343 61.006 61.300 0.083 0.000 1.372 30 I CB 0.433 38.468 38.000 0.058 0.000 1.408 30 I HN 0.176 nan 8.210 nan 0.000 0.516 31 L N 3.810 125.111 121.223 0.130 0.000 4.496 31 L HA -0.192 4.148 4.340 0.000 0.000 0.419 31 L C 0.724 177.753 176.870 0.265 0.000 1.139 31 L CA 0.391 55.318 54.840 0.146 0.000 0.975 31 L CB -2.422 39.692 42.059 0.092 0.000 2.099 31 L HN 0.832 nan 8.230 nan 0.000 0.818 32 T N -2.203 112.409 114.554 0.096 0.000 2.928 32 T HA 0.299 4.649 4.350 0.000 0.000 0.305 32 T C 0.826 175.490 174.700 -0.061 0.000 1.035 32 T CA 0.218 62.203 62.100 -0.191 0.000 1.145 32 T CB 1.208 69.903 68.868 -0.288 0.000 0.963 32 T HN 0.349 nan 8.240 nan 0.000 0.545 33 D N 0.705 121.060 120.400 -0.075 0.000 2.520 33 D HA 0.282 4.922 4.640 0.000 0.000 0.223 33 D C -0.010 176.230 176.300 -0.100 0.000 1.186 33 D CA -0.322 53.636 54.000 -0.071 0.000 0.821 33 D CB 0.180 40.939 40.800 -0.069 0.000 1.072 33 D HN 0.480 nan 8.370 nan 0.000 0.518 34 V N 0.613 120.464 119.914 -0.105 0.000 2.932 34 V HA 0.462 4.582 4.120 0.000 0.000 0.307 34 V C -1.430 174.659 176.094 -0.007 0.000 1.147 34 V CA -0.902 61.363 62.300 -0.058 0.000 0.951 34 V CB 2.500 34.266 31.823 -0.096 0.000 1.031 34 V HN -0.013 nan 8.190 nan 0.000 0.426 35 V N 6.423 126.357 119.914 0.033 0.000 2.394 35 V HA 0.544 4.664 4.120 0.000 0.000 0.282 35 V C -0.147 176.011 176.094 0.108 0.000 1.031 35 V CA -0.674 61.663 62.300 0.063 0.000 0.881 35 V CB 1.353 33.197 31.823 0.036 0.000 0.982 35 V HN 0.581 nan 8.190 nan 0.000 0.451 36 I N 5.311 125.976 120.570 0.158 0.000 2.304 36 I HA 0.327 4.497 4.170 0.000 0.000 0.291 36 I C -0.039 176.160 176.117 0.136 0.000 1.018 36 I CA -0.362 61.014 61.300 0.128 0.000 1.260 36 I CB 1.407 39.438 38.000 0.052 0.000 1.390 36 I HN 0.307 nan 8.210 nan 0.000 0.475 37 V N 7.650 127.606 119.914 0.069 0.000 2.350 37 V HA 0.344 4.464 4.120 0.000 0.000 0.276 37 V C 0.185 176.296 176.094 0.028 0.000 1.028 37 V CA -0.552 61.784 62.300 0.060 0.000 0.860 37 V CB 1.813 33.658 31.823 0.035 0.000 0.990 37 V HN 0.454 nan 8.190 nan 0.000 0.453 38 V N 4.132 124.095 119.914 0.081 0.000 2.380 38 V HA 0.510 4.630 4.120 0.000 0.000 0.286 38 V C 0.584 176.730 176.094 0.088 0.000 1.015 38 V CA 0.052 62.386 62.300 0.058 0.000 0.834 38 V CB 0.513 32.382 31.823 0.076 0.000 1.009 38 V HN 1.040 nan 8.190 nan 0.000 0.428 39 S N 3.682 119.402 115.700 0.033 0.000 4.150 39 S HA -0.304 4.166 4.470 0.000 0.000 0.575 39 S C 1.390 176.002 174.600 0.020 0.000 1.878 39 S CA 1.925 60.139 58.200 0.024 0.000 4.245 39 S CB -0.515 62.705 63.200 0.034 0.000 0.231 39 S HN 0.863 nan 8.310 nan 0.000 0.469 40 R N 1.777 122.289 120.500 0.019 0.000 2.472 40 R HA 0.312 4.653 4.340 0.000 0.000 0.279 40 R C -0.081 176.208 176.300 -0.018 0.000 0.953 40 R CA -0.032 56.069 56.100 0.000 0.000 1.088 40 R CB 0.401 30.698 30.300 -0.005 0.000 1.197 40 R HN 0.495 nan 8.270 nan 0.000 0.536 41 E N 1.492 121.690 120.200 -0.004 0.000 2.277 41 E HA 0.178 4.528 4.350 0.000 0.000 0.274 41 E C -0.617 175.878 176.600 -0.175 0.000 1.022 41 E CA -0.220 56.122 56.400 -0.097 0.000 0.853 41 E CB 1.452 31.126 29.700 -0.042 0.000 1.086 41 E HN -0.030 nan 8.360 nan 0.000 0.397 42 Q N 1.811 121.366 119.800 -0.408 0.000 2.330 42 Q HA 0.393 4.733 4.340 0.000 0.000 0.269 42 Q C -1.534 174.092 176.000 -0.624 0.000 1.022 42 Q CA -0.508 55.095 55.803 -0.334 0.000 0.796 42 Q CB 1.258 29.899 28.738 -0.162 0.000 1.271 42 Q HN 0.338 nan 8.270 nan 0.000 0.450 43 F N 1.476 121.465 119.950 0.065 0.000 2.493 43 F HA 0.507 5.034 4.527 0.000 0.000 0.329 43 F C 0.128 175.964 175.800 0.060 0.000 1.126 43 F CA -0.867 57.200 58.000 0.111 0.000 0.937 43 F CB 1.354 40.538 39.000 0.306 0.000 1.146 43 F HN 0.189 nan 8.300 nan 0.000 0.442 44 R N 2.248 122.828 120.500 0.134 0.000 2.368 44 R HA 0.907 5.247 4.340 0.000 0.000 0.302 44 R C -0.538 175.746 176.300 -0.026 0.000 1.002 44 R CA -0.744 55.368 56.100 0.020 0.000 0.929 44 R CB 1.745 32.014 30.300 -0.052 0.000 1.073 44 R HN 0.828 nan 8.270 nan 0.000 0.464 45 A N 1.643 124.406 122.820 -0.094 0.000 2.557 45 A HA 0.440 4.760 4.320 0.000 0.000 0.292 45 A C -1.624 175.792 177.584 -0.280 0.000 1.139 45 A CA -0.883 51.069 52.037 -0.142 0.000 0.665 45 A CB 1.030 20.083 19.000 0.089 0.000 1.285 45 A HN 0.823 nan 8.150 nan 0.000 0.433 46 H N 1.012 120.155 119.070 0.121 0.000 2.552 46 H HA 0.348 4.904 4.556 0.000 0.000 0.311 46 H C 0.815 176.069 175.328 -0.123 0.000 1.071 46 H CA -0.377 55.671 56.048 -0.000 0.000 1.307 46 H CB 1.376 31.174 29.762 0.058 0.000 1.416 46 H HN 0.667 nan 8.280 nan 0.000 0.464 47 K N 1.246 121.519 120.400 -0.211 0.000 2.089 47 K HA -0.208 4.112 4.320 0.000 0.000 0.210 47 K C 1.955 178.452 176.600 -0.171 0.000 1.048 47 K CA 2.109 58.097 56.287 -0.499 0.000 0.926 47 K CB -0.138 31.799 32.500 -0.939 0.000 0.714 47 K HN 0.729 nan 8.250 nan 0.000 0.448 48 T N -0.793 113.713 114.554 -0.081 0.000 2.759 48 T HA -0.115 4.235 4.350 0.000 0.000 0.269 48 T C 2.056 176.751 174.700 -0.009 0.000 1.042 48 T CA 1.344 63.432 62.100 -0.020 0.000 1.140 48 T CB -0.571 68.277 68.868 -0.034 0.000 0.864 48 T HN -0.045 nan 8.240 nan 0.000 0.455 49 V N 1.516 121.410 119.914 -0.032 0.000 2.379 49 V HA 0.008 4.128 4.120 0.000 0.000 0.245 49 V C 2.756 178.807 176.094 -0.071 0.000 1.044 49 V CA 1.139 63.356 62.300 -0.138 0.000 1.036 49 V CB -0.727 30.875 31.823 -0.369 0.000 0.664 49 V HN 0.442 nan 8.190 nan 0.000 0.453 50 L N -0.860 120.362 121.223 -0.002 0.000 1.994 50 L HA -0.224 4.116 4.340 0.000 0.000 0.208 50 L C 2.556 179.597 176.870 0.285 0.000 1.071 50 L CA 1.892 56.785 54.840 0.088 0.000 0.745 50 L CB -0.571 41.376 42.059 -0.186 0.000 0.892 50 L HN 0.301 nan 8.230 nan 0.000 0.431 51 M N -0.589 119.199 119.600 0.313 0.000 2.435 51 M HA -0.160 4.320 4.480 0.000 0.000 0.262 51 M C 2.084 178.540 176.300 0.260 0.000 1.065 51 M CA 1.562 57.084 55.300 0.371 0.000 1.076 51 M CB -0.389 32.420 32.600 0.349 0.000 1.403 51 M HN 0.305 nan 8.290 nan 0.000 0.454 52 A N -1.500 121.407 122.820 0.146 0.000 2.195 52 A HA 0.006 4.326 4.320 0.000 0.000 0.210 52 A C 1.918 179.540 177.584 0.062 0.000 1.165 52 A CA 0.419 52.502 52.037 0.077 0.000 0.806 52 A CB -0.332 18.671 19.000 0.005 0.000 0.847 52 A HN 0.586 nan 8.150 nan 0.000 0.482 53 C N -1.235 118.126 119.300 0.103 0.000 2.820 53 C HA 0.387 4.848 4.460 0.000 0.000 0.323 53 C C 1.268 176.372 174.990 0.190 0.000 1.279 53 C CA 0.413 59.508 59.018 0.129 0.000 1.790 53 C CB -0.428 27.381 27.740 0.114 0.000 2.328 53 C HN 0.487 nan 8.230 nan 0.000 0.579 54 S N 0.095 115.929 115.700 0.224 0.000 2.532 54 S HA 0.553 5.023 4.470 0.000 0.000 0.299 54 S C 0.788 175.477 174.600 0.148 0.000 1.105 54 S CA 0.354 58.665 58.200 0.185 0.000 1.018 54 S CB 1.452 64.792 63.200 0.233 0.000 1.021 54 S HN 0.392 nan 8.310 nan 0.000 0.483 55 G N 2.998 111.832 108.800 0.056 0.000 2.421 55 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 55 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 55 G C 1.157 176.070 174.900 0.020 0.000 1.143 55 G CA 0.861 45.986 45.100 0.041 0.000 0.784 55 G HN 0.698 nan 8.290 nan 0.000 0.541 56 L N -0.391 120.756 121.223 -0.126 0.000 2.005 56 L HA 0.180 4.520 4.340 0.000 0.000 0.207 56 L C 2.559 179.262 176.870 -0.279 0.000 1.072 56 L CA 1.630 56.290 54.840 -0.300 0.000 0.744 56 L CB -0.523 41.176 42.059 -0.600 0.000 0.895 56 L HN 0.243 nan 8.230 nan 0.000 0.433 57 F N -1.896 118.000 119.950 -0.090 0.000 2.171 57 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 57 F C 2.370 178.122 175.800 -0.080 0.000 1.090 57 F CA 1.454 59.352 58.000 -0.170 0.000 1.293 57 F CB -0.557 38.492 39.000 0.082 0.000 1.013 57 F HN 0.184 nan 8.300 nan 0.000 0.486 58 Y N 1.108 121.498 120.300 0.150 0.000 2.081 58 Y HA -0.353 4.198 4.550 0.000 0.000 0.280 58 Y C 2.574 178.499 175.900 0.043 0.000 1.163 58 Y CA 2.073 60.246 58.100 0.122 0.000 1.135 58 Y CB -0.682 37.828 38.460 0.083 0.000 0.970 58 Y HN -0.086 nan 8.280 nan 0.000 0.498 59 S N 0.599 116.360 115.700 0.100 0.000 2.382 59 S HA -0.184 4.287 4.470 0.000 0.000 0.228 59 S C 2.039 176.558 174.600 -0.135 0.000 1.027 59 S CA 1.579 59.773 58.200 -0.010 0.000 0.991 59 S CB -0.500 62.712 63.200 0.021 0.000 0.823 59 S HN 0.493 nan 8.310 nan 0.000 0.469 60 I N 0.428 120.863 120.570 -0.224 0.000 2.179 60 I HA -0.182 3.989 4.170 0.000 0.000 0.242 60 I C 1.779 177.734 176.117 -0.270 0.000 1.088 60 I CA 1.596 62.705 61.300 -0.319 0.000 1.357 60 I CB -0.430 37.250 38.000 -0.532 0.000 1.051 60 I HN 0.266 nan 8.210 nan 0.000 0.409 61 F N -0.028 119.913 119.950 -0.015 0.000 2.558 61 F HA -0.077 4.450 4.527 0.000 0.000 0.298 61 F C 2.457 178.175 175.800 -0.136 0.000 1.119 61 F CA 0.532 58.499 58.000 -0.055 0.000 1.451 61 F CB -0.381 38.600 39.000 -0.032 0.000 1.091 61 F HN -0.054 nan 8.300 nan 0.000 0.563 62 T N -1.458 113.022 114.554 -0.125 0.000 3.067 62 T HA -0.084 4.266 4.350 0.000 0.000 0.257 62 T C 0.205 174.850 174.700 -0.091 0.000 1.105 62 T CA 0.329 62.303 62.100 -0.210 0.000 1.104 62 T CB -0.373 68.174 68.868 -0.535 0.000 0.925 62 T HN 0.010 nan 8.240 nan 0.000 0.498 63 D N 1.789 122.155 120.400 -0.057 0.000 2.317 63 D HA 0.038 4.678 4.640 0.000 0.000 0.252 63 D C 1.537 177.834 176.300 -0.004 0.000 1.174 63 D CA -0.328 53.655 54.000 -0.028 0.000 0.866 63 D CB 0.839 41.620 40.800 -0.031 0.000 1.127 63 D HN 0.129 nan 8.370 nan 0.000 0.467 64 Q N 4.540 124.340 119.800 -0.001 0.000 2.364 64 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 64 Q C 0.753 176.760 176.000 0.012 0.000 0.977 64 Q CA 0.851 56.658 55.803 0.007 0.000 0.885 64 Q CB 0.003 28.744 28.738 0.006 0.000 0.941 64 Q HN 0.509 nan 8.270 nan 0.000 0.464 65 L N 0.562 121.791 121.223 0.010 0.000 2.179 65 L HA 0.034 4.374 4.340 0.000 0.000 0.208 65 L C 1.766 178.649 176.870 0.022 0.000 1.096 65 L CA 1.484 56.332 54.840 0.013 0.000 0.779 65 L CB -0.343 41.720 42.059 0.008 0.000 0.922 65 L HN 0.270 nan 8.230 nan 0.000 0.443 66 K N -0.516 119.899 120.400 0.025 0.000 2.374 66 K HA 0.100 4.421 4.320 0.000 0.000 0.202 66 K C 1.815 178.474 176.600 0.099 0.000 1.040 66 K CA -0.203 56.111 56.287 0.046 0.000 1.085 66 K CB 0.622 33.131 32.500 0.016 0.000 0.873 66 K HN 0.277 nan 8.250 nan 0.000 0.539 67 R N 0.884 121.435 120.500 0.085 0.000 2.073 67 R HA -0.024 4.316 4.340 0.000 0.000 0.234 67 R C 1.083 177.445 176.300 0.103 0.000 1.134 67 R CA 1.503 57.670 56.100 0.111 0.000 0.952 67 R CB -0.440 29.893 30.300 0.056 0.000 0.850 67 R HN 0.006 nan 8.270 nan 0.000 0.433 68 N N 0.695 119.435 118.700 0.066 0.000 2.383 68 N HA 0.069 4.809 4.740 0.000 0.000 0.192 68 N C -0.546 174.995 175.510 0.052 0.000 1.141 68 N CA 0.123 53.200 53.050 0.044 0.000 0.851 68 N CB 0.141 38.644 38.487 0.027 0.000 0.976 68 N HN 0.087 nan 8.380 nan 0.000 0.465 69 L N 1.005 122.280 121.223 0.086 0.000 2.426 69 L HA 0.090 4.430 4.340 0.000 0.000 0.271 69 L C 1.406 178.332 176.870 0.094 0.000 1.169 69 L CA 0.359 55.253 54.840 0.091 0.000 0.836 69 L CB 0.828 42.956 42.059 0.116 0.000 1.112 69 L HN 0.056 nan 8.230 nan 0.000 0.465 70 S N 0.073 115.812 115.700 0.065 0.000 2.559 70 S HA 0.276 4.746 4.470 0.000 0.000 0.226 70 S C 0.205 174.841 174.600 0.060 0.000 1.000 70 S CA -0.386 57.840 58.200 0.045 0.000 0.948 70 S CB 0.401 63.611 63.200 0.016 0.000 0.870 70 S HN 0.201 nan 8.310 nan 0.000 0.497 71 V N 3.291 123.250 119.914 0.076 0.000 2.487 71 V HA 0.508 4.628 4.120 0.000 0.000 0.298 71 V C -1.071 175.085 176.094 0.105 0.000 1.028 71 V CA -0.733 61.613 62.300 0.076 0.000 0.860 71 V CB 1.712 33.564 31.823 0.049 0.000 0.991 71 V HN 0.344 nan 8.190 nan 0.000 0.427 72 I N 4.498 125.143 120.570 0.125 0.000 2.382 72 I HA 0.404 4.574 4.170 0.000 0.000 0.286 72 I C -0.179 175.992 176.117 0.091 0.000 1.002 72 I CA -0.592 60.786 61.300 0.131 0.000 1.135 72 I CB 1.807 39.934 38.000 0.211 0.000 1.288 72 I HN 0.568 nan 8.210 nan 0.000 0.448 73 N N 7.396 126.134 118.700 0.064 0.000 2.406 73 N HA 0.336 5.076 4.740 0.000 0.000 0.251 73 N C -0.233 175.304 175.510 0.045 0.000 1.069 73 N CA -0.401 52.675 53.050 0.042 0.000 0.947 73 N CB 1.969 40.474 38.487 0.029 0.000 1.111 73 N HN 0.452 nan 8.380 nan 0.000 0.497 74 L N 1.068 122.308 121.223 0.029 0.000 2.397 74 L HA 0.064 4.404 4.340 0.000 0.000 0.271 74 L C 1.099 177.962 176.870 -0.013 0.000 1.148 74 L CA -0.467 54.406 54.840 0.056 0.000 0.825 74 L CB 0.444 42.510 42.059 0.011 0.000 1.117 74 L HN 0.417 nan 8.230 nan 0.000 0.456 75 D N 5.021 125.403 120.400 -0.031 0.000 2.877 75 D HA -0.104 4.536 4.640 0.000 0.000 0.220 75 D C -1.469 174.721 176.300 -0.182 0.000 1.089 75 D CA -0.686 53.220 54.000 -0.157 0.000 0.811 75 D CB 1.073 41.661 40.800 -0.354 0.000 1.162 75 D HN 0.283 nan 8.370 nan 0.000 0.513 76 P HA -0.141 nan 4.420 nan 0.000 0.225 76 P C 0.992 178.237 177.300 -0.093 0.000 1.148 76 P CA 0.672 63.725 63.100 -0.079 0.000 0.779 76 P CB 0.360 32.031 31.700 -0.048 0.000 0.780 77 E N 0.032 120.152 120.200 -0.133 0.000 2.204 77 E HA -0.085 4.265 4.350 0.000 0.000 0.195 77 E C 0.873 177.391 176.600 -0.136 0.000 0.990 77 E CA 0.330 56.654 56.400 -0.126 0.000 0.821 77 E CB -0.664 28.951 29.700 -0.143 0.000 0.750 77 E HN 0.100 nan 8.360 nan 0.000 0.477 78 I N 2.089 122.540 120.570 -0.198 0.000 2.648 78 I HA -0.042 4.128 4.170 0.000 0.000 0.284 78 I C 0.659 176.751 176.117 -0.041 0.000 1.153 78 I CA 0.217 61.423 61.300 -0.156 0.000 1.426 78 I CB 0.001 37.866 38.000 -0.224 0.000 1.381 78 I HN 0.154 nan 8.210 nan 0.000 0.571 79 N N 8.706 127.410 118.700 0.007 0.000 2.422 79 N HA 0.195 4.935 4.740 0.000 0.000 0.266 79 N C -1.785 173.792 175.510 0.112 0.000 1.007 79 N CA -1.468 51.611 53.050 0.048 0.000 0.941 79 N CB 2.210 40.719 38.487 0.038 0.000 1.115 79 N HN 0.254 nan 8.380 nan 0.000 0.492 80 P HA -0.185 nan 4.420 nan 0.000 0.216 80 P C 0.851 178.311 177.300 0.267 0.000 1.150 80 P CA 1.260 64.527 63.100 0.279 0.000 0.843 80 P CB 0.331 32.211 31.700 0.299 0.000 0.787 81 E N -0.191 120.113 120.200 0.173 0.000 2.208 81 E HA -0.075 4.275 4.350 0.000 0.000 0.193 81 E C 2.162 178.811 176.600 0.082 0.000 0.988 81 E CA 0.949 57.429 56.400 0.134 0.000 0.828 81 E CB -0.620 29.136 29.700 0.093 0.000 0.763 81 E HN 0.171 nan 8.360 nan 0.000 0.478 82 G N 0.642 109.489 108.800 0.079 0.000 2.404 82 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 82 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 82 G C 1.318 176.237 174.900 0.031 0.000 1.174 82 G CA 0.451 45.578 45.100 0.045 0.000 0.780 82 G HN 0.332 nan 8.290 nan 0.000 0.537 83 F N 1.941 121.847 119.950 -0.073 0.000 2.126 83 F HA -0.131 4.396 4.527 0.000 0.000 0.299 83 F C 2.408 178.039 175.800 -0.282 0.000 1.096 83 F CA 1.831 59.725 58.000 -0.176 0.000 1.255 83 F CB -0.249 38.586 39.000 -0.275 0.000 0.997 83 F HN 0.175 nan 8.300 nan 0.000 0.479 84 N N 0.931 119.480 118.700 -0.251 0.000 2.104 84 N HA -0.212 4.528 4.740 0.000 0.000 0.190 84 N C 1.981 177.409 175.510 -0.136 0.000 1.024 84 N CA 1.819 54.761 53.050 -0.180 0.000 0.853 84 N CB -0.184 38.402 38.487 0.165 0.000 1.008 84 N HN 0.270 nan 8.380 nan 0.000 0.424 85 I N 1.309 121.831 120.570 -0.081 0.000 2.208 85 I HA -0.252 3.918 4.170 0.000 0.000 0.245 85 I C 2.302 178.381 176.117 -0.064 0.000 1.097 85 I CA 0.902 62.171 61.300 -0.051 0.000 1.363 85 I CB -0.881 37.092 38.000 -0.045 0.000 1.051 85 I HN 0.192 nan 8.210 nan 0.000 0.413 86 L N -0.421 120.704 121.223 -0.163 0.000 2.156 86 L HA -0.173 4.167 4.340 0.000 0.000 0.208 86 L C 2.410 179.193 176.870 -0.145 0.000 1.095 86 L CA 0.542 55.311 54.840 -0.118 0.000 0.770 86 L CB -0.410 41.552 42.059 -0.161 0.000 0.914 86 L HN 0.165 nan 8.230 nan 0.000 0.439 87 L N -0.234 120.739 121.223 -0.417 0.000 2.017 87 L HA -0.229 4.111 4.340 0.000 0.000 0.208 87 L C 1.950 178.837 176.870 0.029 0.000 1.073 87 L CA 1.908 56.584 54.840 -0.272 0.000 0.745 87 L CB -0.663 41.161 42.059 -0.392 0.000 0.894 87 L HN 0.218 nan 8.230 nan 0.000 0.432 88 D N -1.294 119.113 120.400 0.012 0.000 2.178 88 D HA -0.221 4.419 4.640 0.000 0.000 0.201 88 D C 1.971 178.323 176.300 0.088 0.000 0.980 88 D CA 1.279 55.319 54.000 0.068 0.000 0.842 88 D CB -0.232 40.596 40.800 0.046 0.000 0.948 88 D HN 0.439 nan 8.370 nan 0.000 0.472 89 F N 0.787 120.727 119.950 -0.017 0.000 2.163 89 F HA -0.065 4.462 4.527 0.000 0.000 0.297 89 F C 2.181 177.985 175.800 0.006 0.000 1.094 89 F CA 1.043 59.034 58.000 -0.014 0.000 1.290 89 F CB -0.304 38.666 39.000 -0.049 0.000 1.017 89 F HN -0.188 nan 8.300 nan 0.000 0.483 90 M N -0.890 118.548 119.600 -0.271 0.000 2.106 90 M HA -0.282 4.198 4.480 0.000 0.000 0.259 90 M C 1.540 177.612 176.300 -0.380 0.000 1.068 90 M CA 2.010 57.091 55.300 -0.365 0.000 1.100 90 M CB -0.686 31.829 32.600 -0.141 0.000 1.351 90 M HN 0.222 nan 8.290 nan 0.000 0.404 91 Y N -1.006 119.181 120.300 -0.189 0.000 2.466 91 Y HA 0.014 4.564 4.550 0.000 0.000 0.272 91 Y C 2.060 177.883 175.900 -0.128 0.000 1.169 91 Y CA 0.944 58.970 58.100 -0.123 0.000 1.285 91 Y CB 0.161 38.587 38.460 -0.055 0.000 1.078 91 Y HN 0.362 nan 8.280 nan 0.000 0.523 92 T N -7.750 106.769 114.554 -0.058 0.000 3.092 92 T HA 0.167 4.517 4.350 0.000 0.000 0.273 92 T C 0.868 175.510 174.700 -0.097 0.000 0.898 92 T CA 0.518 62.591 62.100 -0.045 0.000 0.868 92 T CB -0.130 68.743 68.868 0.009 0.000 1.228 92 T HN -0.081 nan 8.240 nan 0.000 0.555 93 S N 0.327 115.879 115.700 -0.245 0.000 3.018 93 S HA -0.130 4.340 4.470 0.000 0.000 0.274 93 S C 0.130 174.794 174.600 0.106 0.000 1.300 93 S CA 0.610 58.709 58.200 -0.169 0.000 1.179 93 S CB -1.091 62.074 63.200 -0.060 0.000 1.427 93 S HN 0.771 nan 8.310 nan 0.000 0.668 94 R N 0.238 120.828 120.500 0.151 0.000 2.393 94 R HA 0.585 4.925 4.340 0.000 0.000 0.315 94 R C -0.954 175.508 176.300 0.270 0.000 0.952 94 R CA -0.645 55.569 56.100 0.189 0.000 0.842 94 R CB 1.420 31.772 30.300 0.087 0.000 1.163 94 R HN 0.156 nan 8.270 nan 0.000 0.450 95 L N 3.498 124.828 121.223 0.179 0.000 2.280 95 L HA 0.362 4.703 4.340 0.000 0.000 0.287 95 L C -0.972 175.859 176.870 -0.066 0.000 1.023 95 L CA -0.251 54.594 54.840 0.009 0.000 0.819 95 L CB 1.269 43.191 42.059 -0.228 0.000 1.212 95 L HN 0.498 nan 8.230 nan 0.000 0.420 96 N N 5.730 124.395 118.700 -0.058 0.000 2.527 96 N HA 0.498 5.238 4.740 0.000 0.000 0.236 96 N C -1.224 174.217 175.510 -0.114 0.000 0.999 96 N CA -0.343 52.667 53.050 -0.066 0.000 0.935 96 N CB 0.849 39.327 38.487 -0.016 0.000 1.132 96 N HN 0.488 nan 8.380 nan 0.000 0.511 97 L N 2.213 123.321 121.223 -0.192 0.000 2.334 97 L HA 0.609 4.949 4.340 0.000 0.000 0.275 97 L C 0.307 177.132 176.870 -0.075 0.000 1.036 97 L CA -0.799 53.895 54.840 -0.244 0.000 0.807 97 L CB 1.465 43.127 42.059 -0.662 0.000 1.231 97 L HN 0.362 nan 8.230 nan 0.000 0.438 98 R N 0.660 121.162 120.500 0.004 0.000 2.837 98 R HA 0.298 4.638 4.340 0.000 0.000 0.271 98 R C 0.180 176.565 176.300 0.141 0.000 0.993 98 R CA -0.811 55.345 56.100 0.093 0.000 0.931 98 R CB 1.941 32.275 30.300 0.055 0.000 1.206 98 R HN 0.521 nan 8.270 nan 0.000 0.474 99 E N 0.594 120.882 120.200 0.146 0.000 2.110 99 E HA -0.150 4.200 4.350 0.000 0.000 0.193 99 E C 1.773 178.416 176.600 0.071 0.000 0.988 99 E CA 1.575 58.042 56.400 0.112 0.000 0.804 99 E CB -0.086 29.655 29.700 0.069 0.000 0.745 99 E HN 0.847 nan 8.360 nan 0.000 0.458 100 G N 1.267 110.100 108.800 0.056 0.000 2.470 100 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 100 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 100 G C 1.220 176.142 174.900 0.037 0.000 1.121 100 G CA 1.297 46.421 45.100 0.040 0.000 0.766 100 G HN 0.377 nan 8.290 nan 0.000 0.553 101 N N -0.900 117.823 118.700 0.038 0.000 2.159 101 N HA 0.130 4.870 4.740 0.000 0.000 0.217 101 N C 1.490 177.009 175.510 0.016 0.000 1.223 101 N CA -0.150 52.915 53.050 0.024 0.000 0.896 101 N CB -0.087 38.411 38.487 0.017 0.000 1.064 101 N HN 0.141 nan 8.380 nan 0.000 0.518 102 I N 0.271 120.863 120.570 0.036 0.000 2.194 102 I HA -0.147 4.023 4.170 0.000 0.000 0.246 102 I C 1.999 178.126 176.117 0.017 0.000 1.093 102 I CA 1.303 62.621 61.300 0.031 0.000 1.355 102 I CB -0.090 37.987 38.000 0.129 0.000 1.046 102 I HN 0.227 nan 8.210 nan 0.000 0.413 103 M N 0.678 120.293 119.600 0.026 0.000 2.132 103 M HA -0.015 4.465 4.480 0.000 0.000 0.263 103 M C 2.193 178.496 176.300 0.006 0.000 1.065 103 M CA 2.056 57.365 55.300 0.016 0.000 1.122 103 M CB -0.865 31.745 32.600 0.018 0.000 1.365 103 M HN 0.332 nan 8.290 nan 0.000 0.411 104 A N -1.037 121.788 122.820 0.008 0.000 1.902 104 A HA -0.101 4.220 4.320 0.000 0.000 0.217 104 A C 2.187 179.772 177.584 0.003 0.000 1.181 104 A CA 1.995 54.038 52.037 0.009 0.000 0.623 104 A CB -1.225 17.787 19.000 0.020 0.000 0.818 104 A HN 0.354 nan 8.150 nan 0.000 0.443 105 V N -0.261 119.644 119.914 -0.015 0.000 2.261 105 V HA -0.326 3.794 4.120 0.000 0.000 0.246 105 V C 2.624 178.687 176.094 -0.051 0.000 1.047 105 V CA 2.434 64.707 62.300 -0.045 0.000 1.015 105 V CB -0.696 31.076 31.823 -0.084 0.000 0.642 105 V HN 0.742 nan 8.190 nan 0.000 0.446 106 M N 0.193 119.767 119.600 -0.044 0.000 2.108 106 M HA -0.158 4.322 4.480 0.000 0.000 0.261 106 M C 2.122 178.411 176.300 -0.018 0.000 1.066 106 M CA 2.243 57.519 55.300 -0.041 0.000 1.107 106 M CB -0.362 32.224 32.600 -0.023 0.000 1.356 106 M HN 0.302 nan 8.290 nan 0.000 0.406 107 A N -0.085 122.733 122.820 -0.003 0.000 1.865 107 A HA -0.193 4.127 4.320 0.000 0.000 0.217 107 A C 2.130 179.741 177.584 0.044 0.000 1.191 107 A CA 2.538 54.582 52.037 0.011 0.000 0.623 107 A CB -1.515 17.484 19.000 -0.001 0.000 0.826 107 A HN 0.616 nan 8.150 nan 0.000 0.444 108 T N 0.496 115.079 114.554 0.049 0.000 2.684 108 T HA -0.065 4.285 4.350 0.000 0.000 0.267 108 T C 2.201 176.960 174.700 0.098 0.000 1.036 108 T CA 1.796 63.966 62.100 0.117 0.000 1.148 108 T CB -0.605 68.333 68.868 0.116 0.000 0.863 108 T HN 0.645 nan 8.240 nan 0.000 0.436 109 A N 1.121 123.944 122.820 0.004 0.000 1.978 109 A HA -0.117 4.203 4.320 0.000 0.000 0.220 109 A C 2.233 179.800 177.584 -0.028 0.000 1.170 109 A CA 1.910 53.916 52.037 -0.053 0.000 0.636 109 A CB -0.630 18.286 19.000 -0.139 0.000 0.810 109 A HN 0.397 nan 8.150 nan 0.000 0.448 110 M N -2.076 117.528 119.600 0.007 0.000 2.123 110 M HA -0.015 4.465 4.480 0.000 0.000 0.263 110 M C 1.942 178.275 176.300 0.055 0.000 1.069 110 M CA 1.513 56.824 55.300 0.018 0.000 1.133 110 M CB -0.886 31.728 32.600 0.023 0.000 1.356 110 M HN 0.481 nan 8.290 nan 0.000 0.415 111 Y N 0.454 120.726 120.300 -0.046 0.000 2.207 111 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 111 Y C 1.547 177.391 175.900 -0.094 0.000 1.156 111 Y CA 1.881 59.944 58.100 -0.060 0.000 1.182 111 Y CB -0.478 37.953 38.460 -0.048 0.000 0.979 111 Y HN 0.288 nan 8.280 nan 0.000 0.521 112 L N -0.001 121.130 121.223 -0.154 0.000 2.554 112 L HA -0.038 4.302 4.340 0.000 0.000 0.226 112 L C 0.629 177.391 176.870 -0.179 0.000 1.137 112 L CA 0.766 55.441 54.840 -0.275 0.000 0.863 112 L CB -0.392 41.612 42.059 -0.091 0.000 0.985 112 L HN 0.225 nan 8.230 nan 0.000 0.451 113 Q N -0.806 118.926 119.800 -0.113 0.000 2.504 113 Q HA -0.190 4.150 4.340 0.000 0.000 0.274 113 Q C -0.095 175.896 176.000 -0.016 0.000 1.103 113 Q CA 0.543 56.308 55.803 -0.063 0.000 0.962 113 Q CB -1.727 26.965 28.738 -0.076 0.000 1.322 113 Q HN 0.473 nan 8.270 nan 0.000 0.500 114 M N 0.455 120.038 119.600 -0.027 0.000 2.589 114 M HA 0.119 4.599 4.480 0.000 0.000 0.340 114 M C 0.900 177.120 176.300 -0.133 0.000 1.308 114 M CA -0.174 55.109 55.300 -0.030 0.000 1.332 114 M CB 0.757 33.319 32.600 -0.063 0.000 1.219 114 M HN 0.028 nan 8.290 nan 0.000 0.467 115 E N 1.232 121.427 120.200 -0.008 0.000 2.072 115 E HA -0.177 4.173 4.350 0.000 0.000 0.191 115 E C 2.016 178.585 176.600 -0.052 0.000 0.985 115 E CA 1.490 57.880 56.400 -0.016 0.000 0.801 115 E CB -0.045 29.679 29.700 0.040 0.000 0.750 115 E HN 0.648 nan 8.360 nan 0.000 0.452 116 H N -0.797 118.258 119.070 -0.025 0.000 2.456 116 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 116 H C 1.843 177.131 175.328 -0.068 0.000 1.079 116 H CA 1.352 57.384 56.048 -0.027 0.000 1.322 116 H CB -0.649 29.111 29.762 -0.003 0.000 1.388 116 H HN 0.055 nan 8.280 nan 0.000 0.538 117 V N 1.162 120.632 119.914 -0.739 0.000 2.407 117 V HA -0.162 3.958 4.120 0.000 0.000 0.245 117 V C 3.042 178.950 176.094 -0.310 0.000 1.041 117 V CA 1.046 62.996 62.300 -0.583 0.000 1.040 117 V CB -0.418 30.968 31.823 -0.728 0.000 0.671 117 V HN 0.222 nan 8.190 nan 0.000 0.455 118 V N 0.548 120.325 119.914 -0.229 0.000 2.252 118 V HA -0.326 3.794 4.120 0.000 0.000 0.249 118 V C 2.349 178.395 176.094 -0.080 0.000 1.056 118 V CA 2.421 64.647 62.300 -0.122 0.000 1.022 118 V CB -0.822 30.953 31.823 -0.079 0.000 0.641 118 V HN 0.536 nan 8.190 nan 0.000 0.445 119 D N 0.188 120.550 120.400 -0.064 0.000 2.126 119 D HA -0.174 4.466 4.640 0.000 0.000 0.190 119 D C 2.256 178.545 176.300 -0.020 0.000 1.001 119 D CA 2.185 56.170 54.000 -0.024 0.000 0.841 119 D CB -0.638 40.163 40.800 0.001 0.000 0.949 119 D HN 0.463 nan 8.370 nan 0.000 0.446 120 T N -0.107 114.415 114.554 -0.053 0.000 2.915 120 T HA -0.100 4.250 4.350 0.000 0.000 0.269 120 T C 2.219 176.907 174.700 -0.020 0.000 1.071 120 T CA 0.613 62.691 62.100 -0.038 0.000 1.132 120 T CB -0.407 68.408 68.868 -0.088 0.000 0.878 120 T HN 0.223 nan 8.240 nan 0.000 0.479 121 C N 1.107 120.371 119.300 -0.059 0.000 2.473 121 C HA 0.035 4.495 4.460 0.000 0.000 0.279 121 C C 2.865 177.909 174.990 0.091 0.000 1.250 121 C CA 0.317 59.327 59.018 -0.014 0.000 1.713 121 C CB -0.871 26.831 27.740 -0.064 0.000 2.066 121 C HN 0.558 nan 8.230 nan 0.000 0.474 122 R N 1.433 121.958 120.500 0.042 0.000 2.168 122 R HA -0.242 4.098 4.340 0.000 0.000 0.242 122 R C 1.744 178.084 176.300 0.067 0.000 1.123 122 R CA 2.078 58.205 56.100 0.044 0.000 0.928 122 R CB -0.477 29.833 30.300 0.017 0.000 0.873 122 R HN 0.522 nan 8.270 nan 0.000 0.434 123 K N -0.553 119.887 120.400 0.067 0.000 2.633 123 K HA -0.133 4.187 4.320 0.000 0.000 0.193 123 K C 1.298 177.974 176.600 0.126 0.000 1.033 123 K CA 0.655 56.985 56.287 0.072 0.000 0.980 123 K CB -0.090 32.445 32.500 0.058 0.000 0.800 123 K HN 0.265 nan 8.250 nan 0.000 0.493 124 F N 0.058 119.994 119.950 -0.023 0.000 2.602 124 F HA 0.229 4.756 4.527 0.000 0.000 0.284 124 F C 1.039 176.829 175.800 -0.017 0.000 1.111 124 F CA -0.170 57.818 58.000 -0.021 0.000 1.405 124 F CB 0.465 39.448 39.000 -0.029 0.000 1.121 124 F HN -0.181 nan 8.300 nan 0.000 0.603 125 I N 1.607 122.188 120.570 0.018 0.000 3.535 125 I HA -0.085 4.086 4.170 0.000 0.000 0.307 125 I C 1.883 177.947 176.117 -0.087 0.000 1.200 125 I CA 0.555 61.813 61.300 -0.070 0.000 1.193 125 I CB -0.552 37.458 38.000 0.016 0.000 1.003 125 I HN 0.160 nan 8.210 nan 0.000 0.505 126 K N 2.063 122.397 120.400 -0.110 0.000 2.244 126 K HA 0.175 4.495 4.320 0.000 0.000 0.200 126 K C 1.115 177.644 176.600 -0.117 0.000 1.052 126 K CA 0.261 56.498 56.287 -0.082 0.000 0.980 126 K CB 0.329 32.803 32.500 -0.044 0.000 0.838 126 K HN 0.278 nan 8.250 nan 0.000 0.481 127 A N 2.226 124.929 122.820 -0.196 0.000 2.770 127 A HA 0.141 4.461 4.320 0.000 0.000 0.292 127 A C -0.058 177.409 177.584 -0.196 0.000 1.604 127 A CA 0.257 52.171 52.037 -0.204 0.000 1.271 127 A CB -0.307 18.521 19.000 -0.286 0.000 1.075 127 A HN 0.220 nan 8.150 nan 0.000 0.573 128 S N 0.000 115.627 115.700 -0.121 0.000 2.498 128 S HA 0.000 4.470 4.470 0.000 0.000 0.327 128 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 128 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517