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 2ouw_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXATVRLLDD AEISTLPEVK AVFDDIRATR GSDFVNNIWR GLANDPALLK DATA SEQUENCE RTWEQVKTVX VGEGALDPLT REXIYLAVST ANSCSYCAHS HTAAARAKGX DATA SEQUENCE TPAQHAEVLA IIGLAAQTNA LVTAXQIPVD EAFLVD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 T N -1.510 113.027 114.554 -0.028 0.000 3.129 3 T HA 0.391 4.747 4.350 0.009 0.000 0.251 3 T C 0.649 175.337 174.700 -0.020 0.000 1.117 3 T CA 1.020 63.108 62.100 -0.020 0.000 1.034 3 T CB -1.258 67.599 68.868 -0.019 0.000 0.968 3 T HN 2.056 nan 8.240 nan 0.000 0.526 4 V N -2.660 117.238 119.914 -0.025 0.000 3.102 4 V HA 0.675 4.801 4.120 0.009 0.000 0.312 4 V C -0.320 175.762 176.094 -0.020 0.000 1.135 4 V CA -2.044 60.243 62.300 -0.021 0.000 1.022 4 V CB 1.796 33.605 31.823 -0.024 0.000 1.056 4 V HN 0.073 nan 8.190 nan 0.000 0.436 5 R N 1.098 121.589 120.500 -0.015 0.000 2.543 5 R HA 0.534 4.880 4.340 0.009 0.000 0.277 5 R C -0.725 175.568 176.300 -0.012 0.000 1.074 5 R CA -0.250 55.842 56.100 -0.013 0.000 1.076 5 R CB 0.536 30.828 30.300 -0.013 0.000 0.993 5 R HN 0.756 nan 8.270 nan 0.000 0.459 6 L N 5.546 126.764 121.223 -0.009 0.000 2.262 6 L HA 0.270 4.615 4.340 0.009 0.000 0.288 6 L C -0.685 176.183 176.870 -0.004 0.000 1.035 6 L CA -0.882 53.959 54.840 0.001 0.000 0.820 6 L CB 0.985 43.047 42.059 0.006 0.000 1.204 6 L HN 0.383 nan 8.230 nan 0.000 0.424 7 L N 3.662 124.878 121.223 -0.012 0.000 2.367 7 L HA 0.174 4.519 4.340 0.009 0.000 0.275 7 L C 0.401 177.223 176.870 -0.080 0.000 1.129 7 L CA 0.515 55.319 54.840 -0.061 0.000 0.839 7 L CB 0.257 42.251 42.059 -0.107 0.000 1.133 7 L HN 0.465 nan 8.230 nan 0.000 0.453 8 D N 1.129 121.481 120.400 -0.081 0.000 2.388 8 D HA 0.112 4.758 4.640 0.009 0.000 0.254 8 D C 0.628 176.851 176.300 -0.129 0.000 1.111 8 D CA -0.461 53.497 54.000 -0.071 0.000 0.993 8 D CB 0.881 41.660 40.800 -0.036 0.000 1.118 8 D HN 0.439 nan 8.370 nan 0.000 0.502 9 D N 0.315 120.656 120.400 -0.099 0.000 2.149 9 D HA -0.131 4.515 4.640 0.009 0.000 0.198 9 D C 1.732 177.967 176.300 -0.109 0.000 0.990 9 D CA 1.146 55.073 54.000 -0.121 0.000 0.839 9 D CB -0.120 40.648 40.800 -0.053 0.000 0.948 9 D HN 0.405 nan 8.370 nan 0.000 0.460 10 A N 0.896 123.672 122.820 -0.074 0.000 1.877 10 A HA -0.232 4.094 4.320 0.009 0.000 0.216 10 A C 2.150 179.690 177.584 -0.074 0.000 1.186 10 A CA 1.892 53.893 52.037 -0.061 0.000 0.620 10 A CB -0.600 18.375 19.000 -0.041 0.000 0.822 10 A HN 0.293 nan 8.150 nan 0.000 0.443 11 E N -0.284 119.865 120.200 -0.086 0.000 2.072 11 E HA -0.143 4.212 4.350 0.009 0.000 0.191 11 E C 1.867 178.395 176.600 -0.120 0.000 0.985 11 E CA 1.124 57.470 56.400 -0.089 0.000 0.801 11 E CB -0.232 29.418 29.700 -0.084 0.000 0.750 11 E HN 0.641 nan 8.360 nan 0.000 0.452 12 I N 1.400 121.859 120.570 -0.185 0.000 2.264 12 I HA -0.277 3.899 4.170 0.009 0.000 0.248 12 I C 2.525 178.539 176.117 -0.171 0.000 1.111 12 I CA 1.374 62.523 61.300 -0.252 0.000 1.382 12 I CB -0.304 37.401 38.000 -0.491 0.000 1.060 12 I HN 0.205 nan 8.210 nan 0.000 0.418 13 S N -0.335 115.287 115.700 -0.130 0.000 2.442 13 S HA -0.177 4.299 4.470 0.009 0.000 0.236 13 S C 1.921 176.483 174.600 -0.065 0.000 1.007 13 S CA 1.425 59.574 58.200 -0.085 0.000 0.965 13 S CB -1.095 62.066 63.200 -0.064 0.000 0.773 13 S HN 0.621 nan 8.310 nan 0.000 0.504 14 T N -0.540 113.975 114.554 -0.066 0.000 3.113 14 T HA 0.313 4.669 4.350 0.009 0.000 0.256 14 T C 0.478 175.150 174.700 -0.047 0.000 1.131 14 T CA -0.112 61.958 62.100 -0.049 0.000 1.074 14 T CB -0.516 68.326 68.868 -0.044 0.000 0.944 14 T HN 0.408 nan 8.240 nan 0.000 0.516 15 L N 1.581 122.767 121.223 -0.061 0.000 2.435 15 L HA 0.378 4.724 4.340 0.009 0.000 0.253 15 L C -1.914 174.930 176.870 -0.043 0.000 1.087 15 L CA -2.340 52.469 54.840 -0.051 0.000 0.950 15 L CB 1.678 43.697 42.059 -0.066 0.000 1.304 15 L HN -0.096 nan 8.230 nan 0.000 0.453 16 P HA -0.242 nan 4.420 nan 0.000 0.217 16 P C 1.567 178.864 177.300 -0.004 0.000 1.158 16 P CA 1.194 64.284 63.100 -0.016 0.000 0.887 16 P CB 0.371 32.065 31.700 -0.009 0.000 0.792 17 E N -1.091 119.111 120.200 0.004 0.000 2.118 17 E HA -0.119 4.236 4.350 0.009 0.000 0.195 17 E C 2.092 178.713 176.600 0.034 0.000 0.992 17 E CA 1.359 57.773 56.400 0.022 0.000 0.804 17 E CB -1.339 28.378 29.700 0.028 0.000 0.741 17 E HN 0.146 nan 8.360 nan 0.000 0.458 18 V N 0.446 120.367 119.914 0.013 0.000 2.446 18 V HA -0.092 4.034 4.120 0.009 0.000 0.244 18 V C 2.429 178.533 176.094 0.017 0.000 1.039 18 V CA 1.806 64.121 62.300 0.025 0.000 1.045 18 V CB -0.439 31.350 31.823 -0.057 0.000 0.681 18 V HN 0.266 nan 8.190 nan 0.000 0.459 19 K N 0.791 121.164 120.400 -0.046 0.000 2.057 19 K HA -0.174 4.152 4.320 0.009 0.000 0.207 19 K C 2.212 178.820 176.600 0.013 0.000 1.049 19 K CA 1.555 57.819 56.287 -0.039 0.000 0.931 19 K CB -0.412 32.054 32.500 -0.056 0.000 0.714 19 K HN 0.391 nan 8.250 nan 0.000 0.440 20 A N 0.583 123.410 122.820 0.012 0.000 1.903 20 A HA -0.182 4.144 4.320 0.009 0.000 0.219 20 A C 2.259 179.842 177.584 -0.002 0.000 1.191 20 A CA 2.090 54.135 52.037 0.013 0.000 0.638 20 A CB -0.875 18.140 19.000 0.024 0.000 0.823 20 A HN 0.192 nan 8.150 nan 0.000 0.451 21 V N -1.606 118.313 119.914 0.008 0.000 2.307 21 V HA -0.213 3.913 4.120 0.009 0.000 0.245 21 V C 2.308 178.202 176.094 -0.332 0.000 1.045 21 V CA 2.043 64.271 62.300 -0.120 0.000 1.024 21 V CB -0.947 30.855 31.823 -0.036 0.000 0.651 21 V HN 0.533 nan 8.190 nan 0.000 0.449 22 F N 0.723 120.467 119.950 -0.344 0.000 2.171 22 F HA -0.152 4.380 4.527 0.007 0.000 0.300 22 F C 2.278 177.874 175.800 -0.339 0.000 1.090 22 F CA 1.693 59.465 58.000 -0.380 0.000 1.293 22 F CB -0.536 38.324 39.000 -0.233 0.000 1.013 22 F HN 0.223 nan 8.300 nan 0.000 0.486 23 D N -0.367 120.000 120.400 -0.054 0.000 2.144 23 D HA -0.162 4.484 4.640 0.009 0.000 0.200 23 D C 1.884 178.106 176.300 -0.129 0.000 0.978 23 D CA 1.233 55.187 54.000 -0.076 0.000 0.833 23 D CB -0.465 40.317 40.800 -0.030 0.000 0.961 23 D HN 0.236 nan 8.370 nan 0.000 0.470 24 D N 0.261 120.567 120.400 -0.157 0.000 2.117 24 D HA -0.081 4.565 4.640 0.009 0.000 0.197 24 D C 2.166 178.319 176.300 -0.246 0.000 0.987 24 D CA 0.574 54.513 54.000 -0.101 0.000 0.829 24 D CB -0.101 40.727 40.800 0.046 0.000 0.961 24 D HN 0.139 nan 8.370 nan 0.000 0.460 25 I N 0.074 120.176 120.570 -0.780 0.000 2.151 25 I HA -0.293 3.883 4.170 0.009 0.000 0.243 25 I C 2.550 178.386 176.117 -0.468 0.000 1.080 25 I CA 1.189 61.848 61.300 -1.068 0.000 1.339 25 I CB -0.255 36.796 38.000 -1.583 0.000 1.039 25 I HN 0.010 nan 8.210 nan 0.000 0.409 26 R N 0.572 120.866 120.500 -0.343 0.000 2.092 26 R HA -0.093 4.253 4.340 0.009 0.000 0.231 26 R C 2.444 178.690 176.300 -0.090 0.000 1.119 26 R CA 1.394 57.390 56.100 -0.175 0.000 0.970 26 R CB -0.419 29.812 30.300 -0.115 0.000 0.864 26 R HN 0.383 nan 8.270 nan 0.000 0.440 27 A N 0.295 123.071 122.820 -0.073 0.000 1.930 27 A HA -0.105 4.220 4.320 0.009 0.000 0.217 27 A C 2.115 179.704 177.584 0.009 0.000 1.175 27 A CA 1.641 53.666 52.037 -0.020 0.000 0.627 27 A CB -0.560 18.437 19.000 -0.005 0.000 0.815 27 A HN 0.225 nan 8.150 nan 0.000 0.443 28 T N -0.385 114.189 114.554 0.034 0.000 2.770 28 T HA -0.077 4.279 4.350 0.009 0.000 0.263 28 T C 2.000 176.741 174.700 0.067 0.000 1.039 28 T CA 1.410 63.568 62.100 0.097 0.000 1.142 28 T CB -0.176 68.857 68.868 0.274 0.000 0.868 28 T HN 0.475 nan 8.240 nan 0.000 0.435 29 R N 0.279 120.799 120.500 0.033 0.000 2.240 29 R HA 0.191 4.537 4.340 0.009 0.000 0.203 29 R C 1.632 177.944 176.300 0.019 0.000 1.011 29 R CA 0.528 56.644 56.100 0.027 0.000 1.007 29 R CB 0.052 30.349 30.300 -0.006 0.000 0.911 29 R HN 0.482 nan 8.270 nan 0.000 0.468 30 G N 1.312 110.117 108.800 0.008 0.000 2.176 30 G HA2 -0.273 3.693 3.960 0.009 0.000 0.252 30 G HA3 -0.273 3.693 3.960 0.009 0.000 0.252 30 G C -0.175 174.734 174.900 0.016 0.000 1.024 30 G CA 0.576 45.683 45.100 0.011 0.000 0.755 30 G HN 0.399 nan 8.290 nan 0.000 0.507 31 S N -1.820 113.889 115.700 0.014 0.000 2.537 31 S HA 0.550 5.026 4.470 0.009 0.000 0.270 31 S C 0.354 174.973 174.600 0.031 0.000 1.142 31 S CA 0.638 58.862 58.200 0.040 0.000 0.870 31 S CB 1.358 64.607 63.200 0.081 0.000 1.112 31 S HN 0.341 nan 8.310 nan 0.000 0.466 32 D N 1.689 122.122 120.400 0.056 0.000 2.347 32 D HA 0.136 4.781 4.640 0.009 0.000 0.215 32 D C 0.272 176.628 176.300 0.094 0.000 0.976 32 D CA 0.310 54.341 54.000 0.051 0.000 0.884 32 D CB -0.171 40.661 40.800 0.052 0.000 0.915 32 D HN 0.483 nan 8.370 nan 0.000 0.526 33 F N 1.606 121.546 119.950 -0.016 0.000 2.472 33 F HA 0.366 4.896 4.527 0.006 0.000 0.364 33 F C -0.440 175.348 175.800 -0.020 0.000 1.090 33 F CA -0.797 57.202 58.000 -0.002 0.000 1.188 33 F CB 0.630 39.630 39.000 -0.001 0.000 1.105 33 F HN -0.206 nan 8.300 nan 0.000 0.536 34 V N 7.437 126.956 119.914 -0.658 0.000 2.444 34 V HA 0.272 4.397 4.120 0.009 0.000 0.294 34 V C -0.273 175.343 176.094 -0.797 0.000 1.022 34 V CA -1.139 60.764 62.300 -0.661 0.000 0.850 34 V CB 1.423 32.976 31.823 -0.451 0.000 0.992 34 V HN 0.823 nan 8.190 nan 0.000 0.426 35 N N 3.803 122.117 118.700 -0.644 0.000 2.445 35 N HA 0.147 4.892 4.740 0.009 0.000 0.264 35 N C 0.590 176.092 175.510 -0.013 0.000 1.227 35 N CA -0.589 52.254 53.050 -0.346 0.000 0.963 35 N CB 0.531 38.994 38.487 -0.040 0.000 1.188 35 N HN 0.444 nan 8.380 nan 0.000 0.491 36 N N 0.485 119.234 118.700 0.081 0.000 2.192 36 N HA -0.157 4.588 4.740 0.009 0.000 0.188 36 N C 1.526 176.953 175.510 -0.138 0.000 1.013 36 N CA 0.510 53.572 53.050 0.020 0.000 0.863 36 N CB -0.375 38.138 38.487 0.044 0.000 0.990 36 N HN 0.651 nan 8.380 nan 0.000 0.430 37 I N -0.295 120.096 120.570 -0.299 0.000 2.185 37 I HA -0.295 3.880 4.170 0.009 0.000 0.246 37 I C 1.504 177.360 176.117 -0.434 0.000 1.088 37 I CA 1.549 62.535 61.300 -0.524 0.000 1.347 37 I CB -0.090 37.513 38.000 -0.662 0.000 1.041 37 I HN 0.167 nan 8.210 nan 0.000 0.415 38 W N 0.754 121.998 121.300 -0.093 0.000 2.402 38 W HA -0.052 4.615 4.660 0.011 0.000 0.286 38 W C 2.650 179.264 176.519 0.158 0.000 1.221 38 W CA 0.405 57.687 57.345 -0.104 0.000 1.257 38 W CB -0.335 28.814 29.460 -0.519 0.000 1.120 38 W HN -0.027 nan 8.180 nan 0.000 0.551 39 R N -0.083 120.625 120.500 0.347 0.000 2.148 39 R HA -0.000 4.345 4.340 0.009 0.000 0.223 39 R C 2.439 178.809 176.300 0.117 0.000 1.088 39 R CA 1.182 57.458 56.100 0.294 0.000 0.985 39 R CB -0.782 29.630 30.300 0.186 0.000 0.880 39 R HN 0.291 nan 8.270 nan 0.000 0.451 40 G N 0.936 109.758 108.800 0.036 0.000 2.411 40 G HA2 -0.134 3.832 3.960 0.009 0.000 0.213 40 G HA3 -0.134 3.832 3.960 0.009 0.000 0.213 40 G C 1.422 176.330 174.900 0.014 0.000 1.166 40 G CA -0.023 45.069 45.100 -0.013 0.000 0.802 40 G HN 0.080 nan 8.290 nan 0.000 0.533 41 L N 1.029 122.268 121.223 0.028 0.000 2.191 41 L HA -0.054 4.292 4.340 0.009 0.000 0.212 41 L C 3.277 180.227 176.870 0.134 0.000 1.103 41 L CA 0.765 55.650 54.840 0.076 0.000 0.769 41 L CB -0.327 41.795 42.059 0.105 0.000 0.908 41 L HN 0.285 nan 8.230 nan 0.000 0.438 42 A N 0.150 123.080 122.820 0.183 0.000 2.076 42 A HA -0.210 4.115 4.320 0.009 0.000 0.220 42 A C 1.980 179.605 177.584 0.067 0.000 1.160 42 A CA 1.530 53.661 52.037 0.157 0.000 0.653 42 A CB -0.592 18.488 19.000 0.133 0.000 0.801 42 A HN 0.507 nan 8.150 nan 0.000 0.455 43 N N -0.100 118.628 118.700 0.047 0.000 2.364 43 N HA -0.123 4.623 4.740 0.009 0.000 0.183 43 N C -0.212 175.315 175.510 0.029 0.000 1.022 43 N CA 1.279 54.343 53.050 0.023 0.000 0.883 43 N CB -0.059 38.436 38.487 0.013 0.000 0.965 43 N HN 0.547 nan 8.380 nan 0.000 0.438 44 D N -0.427 120.001 120.400 0.047 0.000 2.420 44 D HA 0.257 4.903 4.640 0.009 0.000 0.255 44 D C -1.938 174.405 176.300 0.071 0.000 1.185 44 D CA -2.257 51.772 54.000 0.049 0.000 0.904 44 D CB 1.589 42.415 40.800 0.044 0.000 1.102 44 D HN -0.171 nan 8.370 nan 0.000 0.534 45 P HA -0.196 nan 4.420 nan 0.000 0.216 45 P C 1.055 178.410 177.300 0.090 0.000 1.154 45 P CA 1.453 64.601 63.100 0.080 0.000 0.865 45 P CB 0.299 32.032 31.700 0.054 0.000 0.789 46 A N -0.955 121.909 122.820 0.072 0.000 1.898 46 A HA -0.169 4.157 4.320 0.009 0.000 0.216 46 A C 2.128 179.766 177.584 0.090 0.000 1.181 46 A CA 1.460 53.540 52.037 0.072 0.000 0.620 46 A CB -1.590 17.441 19.000 0.053 0.000 0.819 46 A HN 0.171 nan 8.150 nan 0.000 0.442 47 L N -0.629 120.647 121.223 0.089 0.000 2.056 47 L HA -0.072 4.274 4.340 0.009 0.000 0.207 47 L C 2.229 179.193 176.870 0.155 0.000 1.078 47 L CA 1.978 56.878 54.840 0.100 0.000 0.749 47 L CB -0.684 41.420 42.059 0.075 0.000 0.901 47 L HN 0.368 nan 8.230 nan 0.000 0.433 48 L N 0.570 121.900 121.223 0.178 0.000 2.013 48 L HA -0.200 4.145 4.340 0.009 0.000 0.212 48 L C 2.715 179.770 176.870 0.307 0.000 1.073 48 L CA 3.096 58.098 54.840 0.271 0.000 0.753 48 L CB -1.172 41.041 42.059 0.257 0.000 0.890 48 L HN 0.300 nan 8.230 nan 0.000 0.432 49 K N -0.305 120.230 120.400 0.224 0.000 2.097 49 K HA -0.105 4.220 4.320 0.009 0.000 0.205 49 K C 2.245 178.967 176.600 0.202 0.000 1.050 49 K CA 1.581 58.001 56.287 0.222 0.000 0.938 49 K CB -0.863 31.728 32.500 0.152 0.000 0.718 49 K HN 0.528 nan 8.250 nan 0.000 0.442 50 R N 0.038 120.633 120.500 0.159 0.000 2.096 50 R HA -0.083 4.263 4.340 0.009 0.000 0.235 50 R C 2.567 178.960 176.300 0.156 0.000 1.127 50 R CA 1.965 58.139 56.100 0.123 0.000 0.968 50 R CB -0.424 29.932 30.300 0.094 0.000 0.861 50 R HN 0.551 nan 8.270 nan 0.000 0.440 51 T N 0.176 114.874 114.554 0.240 0.000 2.732 51 T HA -0.173 4.182 4.350 0.009 0.000 0.261 51 T C 1.318 176.284 174.700 0.443 0.000 1.040 51 T CA 0.925 63.210 62.100 0.308 0.000 1.145 51 T CB -0.356 68.710 68.868 0.330 0.000 0.866 51 T HN 0.498 nan 8.240 nan 0.000 0.427 52 W N 2.285 123.773 121.300 0.313 0.000 2.338 52 W HA -0.169 4.497 4.660 0.010 0.000 0.304 52 W C 1.809 178.347 176.519 0.032 0.000 1.212 52 W CA 1.096 58.486 57.345 0.076 0.000 1.264 52 W CB -0.023 29.307 29.460 -0.216 0.000 1.142 52 W HN 0.206 nan 8.180 nan 0.000 0.512 53 E N 0.580 120.710 120.200 -0.117 0.000 2.077 53 E HA -0.250 4.105 4.350 0.009 0.000 0.193 53 E C 2.028 178.486 176.600 -0.237 0.000 0.989 53 E CA 1.539 57.778 56.400 -0.267 0.000 0.800 53 E CB -0.759 28.893 29.700 -0.079 0.000 0.746 53 E HN 0.576 nan 8.360 nan 0.000 0.452 54 Q N 0.178 119.927 119.800 -0.085 0.000 2.050 54 Q HA -0.115 4.231 4.340 0.009 0.000 0.202 54 Q C 2.393 178.351 176.000 -0.071 0.000 0.980 54 Q CA 1.414 57.191 55.803 -0.044 0.000 0.840 54 Q CB -0.062 28.699 28.738 0.039 0.000 0.898 54 Q HN 0.099 nan 8.270 nan 0.000 0.424 55 V N 1.249 121.138 119.914 -0.043 0.000 2.287 55 V HA -0.302 3.824 4.120 0.009 0.000 0.248 55 V C 2.268 178.201 176.094 -0.268 0.000 1.053 55 V CA 1.900 64.194 62.300 -0.011 0.000 1.027 55 V CB -0.517 31.458 31.823 0.254 0.000 0.646 55 V HN 0.327 nan 8.190 nan 0.000 0.447 56 K N -0.460 119.524 120.400 -0.693 0.000 2.032 56 K HA -0.198 4.127 4.320 0.009 0.000 0.209 56 K C 2.225 178.620 176.600 -0.341 0.000 1.048 56 K CA 2.059 57.898 56.287 -0.748 0.000 0.927 56 K CB -0.295 31.527 32.500 -1.129 0.000 0.712 56 K HN 0.502 nan 8.250 nan 0.000 0.441 57 T N 0.761 115.158 114.554 -0.262 0.000 2.777 57 T HA -0.046 4.310 4.350 0.009 0.000 0.266 57 T C 1.005 175.654 174.700 -0.085 0.000 1.040 57 T CA 0.709 62.723 62.100 -0.143 0.000 1.141 57 T CB 0.077 68.880 68.868 -0.109 0.000 0.868 57 T HN -0.072 nan 8.240 nan 0.000 0.444 61 G N 2.056 110.844 108.800 -0.019 0.000 2.603 61 G HA2 0.510 4.476 3.960 0.009 0.000 0.686 61 G HA3 0.510 4.476 3.960 0.009 0.000 0.686 61 G C -0.444 174.450 174.900 -0.010 0.000 1.286 61 G CA 0.441 45.531 45.100 -0.017 0.000 0.871 61 G HN 1.820 nan 8.290 nan 0.000 0.568 62 E N -0.829 119.365 120.200 -0.009 0.000 2.415 62 E HA 0.677 5.033 4.350 0.009 0.000 0.262 62 E C 1.144 177.740 176.600 -0.007 0.000 1.038 62 E CA 1.155 57.551 56.400 -0.005 0.000 0.921 62 E CB 1.212 30.909 29.700 -0.005 0.000 0.950 62 E HN 2.517 nan 8.360 nan 0.000 0.438 63 G N -1.792 107.006 108.800 -0.004 0.000 2.430 63 G HA2 0.596 4.562 3.960 0.009 0.000 0.300 63 G HA3 0.596 4.562 3.960 0.009 0.000 0.300 63 G C 0.593 175.492 174.900 -0.001 0.000 1.330 63 G CA 0.255 45.353 45.100 -0.004 0.000 0.813 63 G HN 1.255 nan 8.290 nan 0.000 0.487 64 A N -1.096 121.724 122.820 -0.001 0.000 2.119 64 A HA 0.532 4.857 4.320 0.009 0.000 0.217 64 A C 0.877 178.462 177.584 0.002 0.000 1.153 64 A CA 0.845 52.882 52.037 -0.001 0.000 0.692 64 A CB -0.388 18.610 19.000 -0.003 0.000 0.799 64 A HN 0.505 nan 8.150 nan 0.000 0.458 65 L N 0.464 121.690 121.223 0.005 0.000 2.370 65 L HA 0.368 4.713 4.340 0.009 0.000 0.266 65 L C -1.043 175.834 176.870 0.012 0.000 1.002 65 L CA -1.229 53.616 54.840 0.009 0.000 0.818 65 L CB 1.986 44.052 42.059 0.012 0.000 1.325 65 L HN 0.301 nan 8.230 nan 0.000 0.418 66 D N 1.051 121.459 120.400 0.013 0.000 2.357 66 D HA 0.176 4.822 4.640 0.009 0.000 0.242 66 D C -2.154 174.159 176.300 0.021 0.000 1.153 66 D CA -1.707 52.301 54.000 0.014 0.000 0.918 66 D CB 0.554 41.361 40.800 0.012 0.000 1.181 66 D HN 0.139 nan 8.370 nan 0.000 0.435 67 P HA -0.134 nan 4.420 nan 0.000 0.216 67 P C 1.418 178.738 177.300 0.033 0.000 1.150 67 P CA 0.576 63.692 63.100 0.028 0.000 0.837 67 P CB 0.050 31.764 31.700 0.023 0.000 0.786 68 L N -0.827 120.411 121.223 0.026 0.000 2.056 68 L HA -0.096 4.250 4.340 0.009 0.000 0.207 68 L C 1.976 178.866 176.870 0.033 0.000 1.078 68 L CA 2.207 57.063 54.840 0.026 0.000 0.749 68 L CB -1.701 40.368 42.059 0.017 0.000 0.901 68 L HN -0.071 nan 8.230 nan 0.000 0.433 69 T N -0.109 114.463 114.554 0.030 0.000 2.684 69 T HA -0.213 4.142 4.350 0.009 0.000 0.267 69 T C 1.958 176.685 174.700 0.044 0.000 1.036 69 T CA 1.849 63.968 62.100 0.031 0.000 1.148 69 T CB -0.255 68.626 68.868 0.022 0.000 0.863 69 T HN 0.377 nan 8.240 nan 0.000 0.436 70 R N 0.811 121.343 120.500 0.052 0.000 2.091 70 R HA -0.009 4.336 4.340 0.009 0.000 0.238 70 R C 1.363 177.737 176.300 0.124 0.000 1.136 70 R CA 0.791 56.940 56.100 0.081 0.000 0.959 70 R CB -0.159 30.191 30.300 0.083 0.000 0.856 70 R HN 0.383 nan 8.270 nan 0.000 0.437 74 Y N 2.052 122.302 120.300 -0.083 0.000 2.207 74 Y HA -0.245 4.310 4.550 0.008 0.000 0.287 74 Y C 2.359 178.131 175.900 -0.214 0.000 1.156 74 Y CA 2.454 60.435 58.100 -0.198 0.000 1.182 74 Y CB 0.047 38.328 38.460 -0.297 0.000 0.979 74 Y HN 0.231 nan 8.280 nan 0.000 0.521 75 L N -0.044 121.245 121.223 0.110 0.000 2.056 75 L HA -0.050 4.296 4.340 0.009 0.000 0.207 75 L C 2.347 179.251 176.870 0.056 0.000 1.078 75 L CA 2.106 57.007 54.840 0.101 0.000 0.749 75 L CB -1.245 40.880 42.059 0.110 0.000 0.901 75 L HN 0.130 nan 8.230 nan 0.000 0.433 76 A N -0.958 121.883 122.820 0.034 0.000 1.902 76 A HA -0.128 4.197 4.320 0.009 0.000 0.217 76 A C 2.243 179.819 177.584 -0.013 0.000 1.181 76 A CA 1.967 54.012 52.037 0.013 0.000 0.623 76 A CB -1.106 17.897 19.000 0.006 0.000 0.818 76 A HN 0.319 nan 8.150 nan 0.000 0.443 77 V N -0.035 119.850 119.914 -0.049 0.000 2.295 77 V HA -0.224 3.902 4.120 0.009 0.000 0.246 77 V C 2.761 178.820 176.094 -0.058 0.000 1.049 77 V CA 2.311 64.559 62.300 -0.086 0.000 1.024 77 V CB -0.895 30.820 31.823 -0.180 0.000 0.648 77 V HN 0.558 nan 8.190 nan 0.000 0.447 78 S N -0.277 115.405 115.700 -0.030 0.000 2.383 78 S HA -0.216 4.260 4.470 0.009 0.000 0.229 78 S C 2.058 176.680 174.600 0.037 0.000 1.030 78 S CA 1.992 60.210 58.200 0.030 0.000 1.002 78 S CB -0.417 62.849 63.200 0.109 0.000 0.829 78 S HN 0.694 nan 8.310 nan 0.000 0.467 79 T N 2.111 116.682 114.554 0.028 0.000 2.770 79 T HA 0.047 4.402 4.350 0.009 0.000 0.263 79 T C 2.163 176.870 174.700 0.011 0.000 1.039 79 T CA 1.151 63.265 62.100 0.023 0.000 1.142 79 T CB -0.423 68.458 68.868 0.021 0.000 0.868 79 T HN 0.463 nan 8.240 nan 0.000 0.435 80 A N 2.167 124.986 122.820 -0.001 0.000 1.969 80 A HA -0.062 4.264 4.320 0.009 0.000 0.218 80 A C 1.993 179.573 177.584 -0.006 0.000 1.169 80 A CA 1.090 53.123 52.037 -0.007 0.000 0.635 80 A CB -0.405 18.584 19.000 -0.019 0.000 0.810 80 A HN 0.354 nan 8.150 nan 0.000 0.445 81 N N 0.738 119.435 118.700 -0.006 0.000 2.461 81 N HA -0.022 4.724 4.740 0.009 0.000 0.188 81 N C 0.282 175.802 175.510 0.016 0.000 1.134 81 N CA 0.978 54.028 53.050 -0.000 0.000 0.878 81 N CB -0.242 38.240 38.487 -0.008 0.000 0.972 81 N HN 0.531 nan 8.380 nan 0.000 0.456 82 S N -1.183 114.530 115.700 0.022 0.000 3.550 82 S HA -0.244 4.231 4.470 0.009 0.000 0.372 82 S C 0.272 174.901 174.600 0.049 0.000 0.966 82 S CA 0.135 58.354 58.200 0.031 0.000 1.229 82 S CB -2.745 60.469 63.200 0.023 0.000 0.917 82 S HN 0.492 nan 8.310 nan 0.000 0.496 83 C N 2.006 121.346 119.300 0.068 0.000 2.223 83 C HA 0.646 5.112 4.460 0.009 0.000 0.324 83 C C 1.846 176.917 174.990 0.134 0.000 1.196 83 C CA 0.122 59.202 59.018 0.104 0.000 1.628 83 C CB -0.165 27.649 27.740 0.124 0.000 2.229 83 C HN 0.754 nan 8.230 nan 0.000 0.486 84 S N 3.177 118.963 115.700 0.144 0.000 2.368 84 S HA -0.156 4.320 4.470 0.009 0.000 0.224 84 S C 1.388 176.143 174.600 0.259 0.000 1.029 84 S CA 1.469 59.770 58.200 0.168 0.000 0.988 84 S CB -0.501 62.797 63.200 0.163 0.000 0.838 84 S HN 0.956 nan 8.310 nan 0.000 0.462 85 Y N 1.818 122.208 120.300 0.150 0.000 2.165 85 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 85 Y C 2.435 178.435 175.900 0.166 0.000 1.155 85 Y CA 1.172 59.359 58.100 0.146 0.000 1.164 85 Y CB -0.692 37.804 38.460 0.060 0.000 0.978 85 Y HN 0.291 nan 8.280 nan 0.000 0.513 86 C N 0.242 119.721 119.300 0.299 0.000 2.435 86 C HA -0.030 4.435 4.460 0.009 0.000 0.279 86 C C 3.012 178.141 174.990 0.232 0.000 1.321 86 C CA 0.734 59.941 59.018 0.316 0.000 1.752 86 C CB -1.835 26.114 27.740 0.348 0.000 1.959 86 C HN 0.725 nan 8.230 nan 0.000 0.500 87 A N 0.397 123.294 122.820 0.127 0.000 1.877 87 A HA -0.198 4.127 4.320 0.009 0.000 0.216 87 A C 2.036 179.593 177.584 -0.045 0.000 1.186 87 A CA 1.570 53.629 52.037 0.037 0.000 0.620 87 A CB -0.878 18.102 19.000 -0.033 0.000 0.822 87 A HN 0.723 nan 8.150 nan 0.000 0.443 88 H N 0.448 119.478 119.070 -0.065 0.000 2.270 88 H HA -0.127 4.437 4.556 0.014 0.000 0.299 88 H C 2.858 178.067 175.328 -0.198 0.000 1.077 88 H CA 2.213 58.179 56.048 -0.137 0.000 1.294 88 H CB -0.536 29.099 29.762 -0.211 0.000 1.371 88 H HN 0.689 nan 8.280 nan 0.000 0.491 89 S N 0.675 116.250 115.700 -0.207 0.000 2.368 89 S HA -0.173 4.303 4.470 0.009 0.000 0.225 89 S C 1.795 176.206 174.600 -0.316 0.000 1.030 89 S CA 1.207 59.217 58.200 -0.317 0.000 0.999 89 S CB -0.570 62.346 63.200 -0.474 0.000 0.844 89 S HN 0.524 nan 8.310 nan 0.000 0.459 90 H N 0.902 119.938 119.070 -0.057 0.000 2.535 90 H HA 0.136 4.698 4.556 0.009 0.000 0.273 90 H C 1.918 177.214 175.328 -0.053 0.000 0.983 90 H CA 1.399 57.417 56.048 -0.050 0.000 1.238 90 H CB -0.308 29.451 29.762 -0.005 0.000 1.412 90 H HN 0.491 nan 8.280 nan 0.000 0.562 91 T N 0.614 115.174 114.554 0.009 0.000 2.857 91 T HA -0.011 4.345 4.350 0.009 0.000 0.266 91 T C 2.364 177.006 174.700 -0.098 0.000 1.048 91 T CA 0.889 62.942 62.100 -0.080 0.000 1.139 91 T CB -0.103 68.713 68.868 -0.087 0.000 0.874 91 T HN 0.407 nan 8.240 nan 0.000 0.455 92 A N 1.540 124.318 122.820 -0.069 0.000 1.898 92 A HA 0.205 4.531 4.320 0.009 0.000 0.216 92 A C 2.622 180.174 177.584 -0.053 0.000 1.181 92 A CA 1.722 53.724 52.037 -0.059 0.000 0.620 92 A CB -1.064 17.908 19.000 -0.046 0.000 0.819 92 A HN 0.485 nan 8.150 nan 0.000 0.442 93 A N -0.118 122.665 122.820 -0.061 0.000 1.902 93 A HA 0.182 4.507 4.320 0.009 0.000 0.217 93 A C 2.501 180.075 177.584 -0.017 0.000 1.181 93 A CA 2.016 54.031 52.037 -0.037 0.000 0.623 93 A CB -1.009 17.953 19.000 -0.064 0.000 0.818 93 A HN 1.039 nan 8.150 nan 0.000 0.443 94 A N -0.142 122.666 122.820 -0.021 0.000 1.908 94 A HA -0.189 4.136 4.320 0.009 0.000 0.218 94 A C 2.261 179.814 177.584 -0.052 0.000 1.181 94 A CA 1.585 53.604 52.037 -0.030 0.000 0.627 94 A CB -0.494 18.474 19.000 -0.053 0.000 0.818 94 A HN 0.545 nan 8.150 nan 0.000 0.445 95 R N -0.700 119.753 120.500 -0.079 0.000 2.081 95 R HA -0.097 4.249 4.340 0.009 0.000 0.235 95 R C 2.483 178.761 176.300 -0.036 0.000 1.131 95 R CA 1.226 57.285 56.100 -0.068 0.000 0.960 95 R CB -0.484 29.771 30.300 -0.076 0.000 0.856 95 R HN 0.522 nan 8.270 nan 0.000 0.436 96 A N 1.465 124.268 122.820 -0.028 0.000 1.972 96 A HA -0.155 4.171 4.320 0.009 0.000 0.219 96 A C 1.607 179.188 177.584 -0.005 0.000 1.169 96 A CA 1.277 53.307 52.037 -0.013 0.000 0.635 96 A CB -0.147 18.851 19.000 -0.004 0.000 0.810 96 A HN 0.192 nan 8.150 nan 0.000 0.446 97 K N -0.440 119.958 120.400 -0.004 0.000 2.546 97 K HA 0.355 4.680 4.320 0.009 0.000 0.198 97 K C 0.638 177.238 176.600 0.000 0.000 1.028 97 K CA 0.354 56.643 56.287 0.003 0.000 1.150 97 K CB -0.292 32.215 32.500 0.012 0.000 0.876 97 K HN 0.670 nan 8.250 nan 0.000 0.508 101 P HA -0.089 nan 4.420 nan 0.000 0.216 101 P C 1.836 179.182 177.300 0.076 0.000 1.157 101 P CA 2.289 65.442 63.100 0.088 0.000 0.880 101 P CB -0.386 31.344 31.700 0.051 0.000 0.791 102 A N -0.509 122.340 122.820 0.048 0.000 1.883 102 A HA -0.301 4.024 4.320 0.009 0.000 0.217 102 A C 2.266 179.879 177.584 0.048 0.000 1.186 102 A CA 1.963 54.022 52.037 0.036 0.000 0.624 102 A CB -1.373 17.642 19.000 0.025 0.000 0.822 102 A HN 0.238 nan 8.150 nan 0.000 0.444 103 Q N -1.748 118.088 119.800 0.061 0.000 2.079 103 Q HA -0.189 4.156 4.340 0.009 0.000 0.200 103 Q C 2.099 178.168 176.000 0.115 0.000 0.974 103 Q CA 1.477 57.320 55.803 0.066 0.000 0.840 103 Q CB -0.341 28.426 28.738 0.049 0.000 0.898 103 Q HN 0.934 nan 8.270 nan 0.000 0.430 104 H N -0.250 118.823 119.070 0.005 0.000 2.352 104 H HA -0.143 4.417 4.556 0.008 0.000 0.299 104 H C 1.962 177.290 175.328 0.001 0.000 1.097 104 H CA 0.909 56.959 56.048 0.003 0.000 1.311 104 H CB 0.210 29.972 29.762 0.001 0.000 1.377 104 H HN 0.314 nan 8.280 nan 0.000 0.504 105 A N 0.639 123.473 122.820 0.023 0.000 1.902 105 A HA -0.205 4.120 4.320 0.009 0.000 0.217 105 A C 2.221 179.791 177.584 -0.023 0.000 1.181 105 A CA 1.796 53.795 52.037 -0.063 0.000 0.623 105 A CB -0.440 18.536 19.000 -0.039 0.000 0.818 105 A HN 0.550 nan 8.150 nan 0.000 0.443 106 E N 0.000 120.209 120.200 0.015 0.000 2.072 106 E HA -0.108 4.247 4.350 0.009 0.000 0.191 106 E C 1.773 178.387 176.600 0.024 0.000 0.985 106 E CA 1.519 57.928 56.400 0.016 0.000 0.801 106 E CB -0.427 29.286 29.700 0.022 0.000 0.750 106 E HN 0.229 nan 8.360 nan 0.000 0.452 107 V N 0.907 120.852 119.914 0.053 0.000 2.287 107 V HA -0.282 3.844 4.120 0.009 0.000 0.248 107 V C 2.509 178.628 176.094 0.042 0.000 1.053 107 V CA 1.881 64.219 62.300 0.063 0.000 1.027 107 V CB -0.562 31.330 31.823 0.115 0.000 0.646 107 V HN 0.327 nan 8.190 nan 0.000 0.447 108 L N -0.028 121.208 121.223 0.022 0.000 2.012 108 L HA -0.197 4.148 4.340 0.009 0.000 0.210 108 L C 2.780 179.639 176.870 -0.018 0.000 1.073 108 L CA 1.701 56.529 54.840 -0.020 0.000 0.748 108 L CB -0.882 41.119 42.059 -0.097 0.000 0.891 108 L HN 0.377 nan 8.230 nan 0.000 0.431 109 A N 0.308 123.116 122.820 -0.019 0.000 1.917 109 A HA -0.223 4.102 4.320 0.009 0.000 0.219 109 A C 2.189 179.769 177.584 -0.006 0.000 1.182 109 A CA 1.831 53.859 52.037 -0.014 0.000 0.633 109 A CB -0.733 18.260 19.000 -0.012 0.000 0.819 109 A HN 0.395 nan 8.150 nan 0.000 0.448 110 I N -0.648 119.922 120.570 0.000 0.000 2.252 110 I HA -0.226 3.949 4.170 0.009 0.000 0.245 110 I C 2.292 178.408 176.117 -0.001 0.000 1.102 110 I CA 1.171 62.472 61.300 0.001 0.000 1.385 110 I CB -0.304 37.699 38.000 0.005 0.000 1.064 110 I HN 0.299 nan 8.210 nan 0.000 0.414 111 I N 0.725 121.296 120.570 0.002 0.000 2.179 111 I HA -0.223 3.953 4.170 0.009 0.000 0.242 111 I C 2.691 178.806 176.117 -0.004 0.000 1.088 111 I CA 1.719 63.019 61.300 0.001 0.000 1.357 111 I CB -0.888 37.116 38.000 0.007 0.000 1.051 111 I HN 0.257 nan 8.210 nan 0.000 0.409 112 G N 0.933 109.729 108.800 -0.007 0.000 2.446 112 G HA2 -0.268 3.697 3.960 0.009 0.000 0.217 112 G HA3 -0.268 3.697 3.960 0.009 0.000 0.217 112 G C 1.631 176.527 174.900 -0.007 0.000 1.168 112 G CA 0.741 45.836 45.100 -0.008 0.000 0.771 112 G HN 0.248 nan 8.290 nan 0.000 0.551 113 L N 1.421 122.641 121.223 -0.006 0.000 2.017 113 L HA 0.181 4.526 4.340 0.009 0.000 0.208 113 L C 3.067 179.934 176.870 -0.004 0.000 1.073 113 L CA 2.176 57.013 54.840 -0.004 0.000 0.745 113 L CB -0.875 41.182 42.059 -0.003 0.000 0.894 113 L HN 0.240 nan 8.230 nan 0.000 0.432 114 A N -0.463 122.353 122.820 -0.006 0.000 1.902 114 A HA -0.121 4.205 4.320 0.009 0.000 0.217 114 A C 2.453 180.033 177.584 -0.008 0.000 1.181 114 A CA 1.891 53.923 52.037 -0.008 0.000 0.623 114 A CB -1.188 17.805 19.000 -0.012 0.000 0.818 114 A HN 0.584 nan 8.150 nan 0.000 0.443 115 A N -0.796 122.019 122.820 -0.007 0.000 1.902 115 A HA -0.221 4.104 4.320 0.009 0.000 0.217 115 A C 2.193 179.774 177.584 -0.004 0.000 1.181 115 A CA 1.903 53.936 52.037 -0.006 0.000 0.623 115 A CB -0.579 18.418 19.000 -0.005 0.000 0.818 115 A HN 0.686 nan 8.150 nan 0.000 0.443 116 Q N -0.281 119.517 119.800 -0.004 0.000 1.993 116 Q HA -0.187 4.159 4.340 0.009 0.000 0.202 116 Q C 2.210 178.210 176.000 -0.000 0.000 0.984 116 Q CA 2.861 58.663 55.803 -0.002 0.000 0.837 116 Q CB -0.386 28.351 28.738 -0.002 0.000 0.902 116 Q HN 0.755 nan 8.270 nan 0.000 0.423 117 T N -2.050 112.504 114.554 -0.000 0.000 2.867 117 T HA -0.096 4.260 4.350 0.009 0.000 0.268 117 T C 1.307 176.008 174.700 0.002 0.000 1.057 117 T CA 1.511 63.613 62.100 0.003 0.000 1.136 117 T CB -0.577 68.293 68.868 0.004 0.000 0.874 117 T HN 0.400 nan 8.240 nan 0.000 0.466 118 N N 1.882 120.580 118.700 -0.003 0.000 2.084 118 N HA -0.002 4.743 4.740 0.009 0.000 0.190 118 N C 2.380 177.889 175.510 -0.001 0.000 1.030 118 N CA 1.010 54.057 53.050 -0.004 0.000 0.849 118 N CB -0.368 38.113 38.487 -0.009 0.000 1.012 118 N HN 0.543 nan 8.380 nan 0.000 0.423 119 A N 1.528 124.347 122.820 -0.001 0.000 1.877 119 A HA -0.106 4.220 4.320 0.009 0.000 0.216 119 A C 2.201 179.786 177.584 0.003 0.000 1.186 119 A CA 1.086 53.123 52.037 0.000 0.000 0.620 119 A CB -0.790 18.210 19.000 -0.000 0.000 0.822 119 A HN 0.161 nan 8.150 nan 0.000 0.443 120 L N -0.599 120.626 121.223 0.004 0.000 2.017 120 L HA -0.176 4.169 4.340 0.009 0.000 0.208 120 L C 2.544 179.420 176.870 0.008 0.000 1.073 120 L CA 1.235 56.078 54.840 0.006 0.000 0.745 120 L CB -0.664 41.399 42.059 0.007 0.000 0.894 120 L HN 0.245 nan 8.230 nan 0.000 0.432 121 V N -0.538 119.382 119.914 0.010 0.000 2.332 121 V HA -0.302 3.824 4.120 0.009 0.000 0.248 121 V C 2.534 178.635 176.094 0.012 0.000 1.055 121 V CA 2.387 64.696 62.300 0.014 0.000 1.038 121 V CB -0.766 31.067 31.823 0.017 0.000 0.651 121 V HN 0.499 nan 8.190 nan 0.000 0.450 122 T N -0.145 114.414 114.554 0.007 0.000 2.777 122 T HA 0.085 4.441 4.350 0.009 0.000 0.266 122 T C 1.105 175.808 174.700 0.006 0.000 1.040 122 T CA 0.927 63.031 62.100 0.006 0.000 1.141 122 T CB -0.237 68.632 68.868 0.002 0.000 0.868 122 T HN 0.594 nan 8.240 nan 0.000 0.444 126 I N 3.573 124.156 120.570 0.021 0.000 2.742 126 I HA 0.050 4.226 4.170 0.009 0.000 0.287 126 I C -1.257 174.881 176.117 0.035 0.000 1.186 126 I CA -0.751 60.566 61.300 0.028 0.000 1.417 126 I CB -0.584 37.439 38.000 0.039 0.000 1.377 126 I HN 0.049 nan 8.210 nan 0.000 0.556 127 P HA 0.196 nan 4.420 nan 0.000 0.278 127 P C -0.502 176.830 177.300 0.055 0.000 1.238 127 P CA -0.435 62.685 63.100 0.034 0.000 0.794 127 P CB 0.996 32.707 31.700 0.018 0.000 0.955 128 V N 2.817 122.777 119.914 0.077 0.000 2.493 128 V HA -0.063 4.062 4.120 0.009 0.000 0.292 128 V C 0.470 176.607 176.094 0.071 0.000 1.016 128 V CA 0.298 62.684 62.300 0.143 0.000 1.097 128 V CB -0.848 31.064 31.823 0.149 0.000 0.947 128 V HN 0.561 nan 8.190 nan 0.000 0.479 129 D N 3.664 124.063 120.400 -0.002 0.000 2.488 129 D HA 0.047 4.692 4.640 0.009 0.000 0.238 129 D C 1.034 177.225 176.300 -0.181 0.000 1.138 129 D CA 0.052 53.907 54.000 -0.241 0.000 0.873 129 D CB 0.676 41.052 40.800 -0.707 0.000 1.183 129 D HN 0.665 nan 8.370 nan 0.000 0.458 130 E N 1.801 121.920 120.200 -0.135 0.000 2.153 130 E HA -0.187 4.168 4.350 0.009 0.000 0.194 130 E C 1.883 178.433 176.600 -0.084 0.000 0.988 130 E CA 1.274 57.630 56.400 -0.073 0.000 0.811 130 E CB -0.114 29.551 29.700 -0.059 0.000 0.746 130 E HN 0.561 nan 8.360 nan 0.000 0.466 131 A N -0.311 122.398 122.820 -0.186 0.000 2.019 131 A HA -0.143 4.183 4.320 0.009 0.000 0.219 131 A C 1.610 179.165 177.584 -0.048 0.000 1.164 131 A CA 1.105 53.047 52.037 -0.159 0.000 0.644 131 A CB -0.722 18.128 19.000 -0.249 0.000 0.805 131 A HN 0.305 nan 8.150 nan 0.000 0.449 132 F N -0.438 119.510 119.950 -0.003 0.000 2.604 132 F HA 0.092 4.624 4.527 0.010 0.000 0.298 132 F C 1.558 177.356 175.800 -0.003 0.000 1.131 132 F CA 0.285 58.283 58.000 -0.003 0.000 1.457 132 F CB -0.477 38.521 39.000 -0.004 0.000 1.095 132 F HN 0.114 nan 8.300 nan 0.000 0.574 133 L N -0.981 120.326 121.223 0.140 0.000 2.640 133 L HA 0.173 4.518 4.340 0.009 0.000 0.230 133 L C 0.296 177.198 176.870 0.053 0.000 1.123 133 L CA -0.126 54.766 54.840 0.086 0.000 0.900 133 L CB 0.073 42.167 42.059 0.059 0.000 1.146 133 L HN -0.290 nan 8.230 nan 0.000 0.484 134 V N 1.108 121.052 119.914 0.049 0.000 2.637 134 V HA 0.149 4.275 4.120 0.009 0.000 0.296 134 V C 0.779 176.893 176.094 0.033 0.000 1.046 134 V CA 0.254 62.573 62.300 0.032 0.000 1.066 134 V CB 0.487 32.324 31.823 0.022 0.000 0.968 134 V HN 0.403 nan 8.190 nan 0.000 0.483 135 D N 0.000 120.414 120.400 0.023 0.000 6.856 135 D HA 0.000 4.646 4.640 0.009 0.000 0.175 135 D CA 0.000 54.011 54.000 0.019 0.000 0.868 135 D CB 0.000 40.808 40.800 0.013 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683