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 3cpt_1_A DATA FIRST_RESID 3 DATA SEQUENCE DDLKRFLYKK LPSVEGLHAI VVSDRDGVPV IKVANDNAPE HALRPGFLST DATA SEQUENCE FALATDQGSK LGLSKNKSII CYYNTYQVVQ FNRLPLVVSF IASSSANTGL DATA SEQUENCE IVSLEKELAP LFEELRQVV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.322 176.300 0.037 0.000 2.045 3 D CA 0.000 54.013 54.000 0.022 0.000 0.868 3 D CB 0.000 40.807 40.800 0.011 0.000 0.688 4 D N 0.289 120.711 120.400 0.037 0.000 2.123 4 D HA -0.067 4.565 4.640 -0.014 0.000 0.200 4 D C 2.046 178.400 176.300 0.091 0.000 0.976 4 D CA 0.880 54.912 54.000 0.053 0.000 0.831 4 D CB 0.208 41.026 40.800 0.029 0.000 0.974 4 D HN 0.103 nan 8.370 nan 0.000 0.469 5 L N 0.707 121.971 121.223 0.068 0.000 2.141 5 L HA 0.007 4.338 4.340 -0.014 0.000 0.209 5 L C 1.963 178.930 176.870 0.162 0.000 1.094 5 L CA 1.699 56.596 54.840 0.094 0.000 0.763 5 L CB -0.688 41.395 42.059 0.039 0.000 0.908 5 L HN -0.051 nan 8.230 nan 0.000 0.437 6 K N -0.293 120.178 120.400 0.118 0.000 2.025 6 K HA -0.239 4.073 4.320 -0.014 0.000 0.207 6 K C 2.456 179.143 176.600 0.145 0.000 1.049 6 K CA 1.573 57.930 56.287 0.117 0.000 0.933 6 K CB -0.221 32.319 32.500 0.068 0.000 0.714 6 K HN 0.347 nan 8.250 nan 0.000 0.438 7 R N -0.366 120.210 120.500 0.126 0.000 2.092 7 R HA -0.146 4.185 4.340 -0.014 0.000 0.231 7 R C 2.172 178.586 176.300 0.191 0.000 1.119 7 R CA 1.427 57.607 56.100 0.134 0.000 0.970 7 R CB -0.398 29.953 30.300 0.085 0.000 0.864 7 R HN 0.269 nan 8.270 nan 0.000 0.440 8 F N 1.183 121.174 119.950 0.068 0.000 2.095 8 F HA -0.192 4.330 4.527 -0.007 0.000 0.298 8 F C 1.736 177.576 175.800 0.067 0.000 1.104 8 F CA 1.626 59.658 58.000 0.053 0.000 1.232 8 F CB -0.237 38.772 39.000 0.015 0.000 0.987 8 F HN -0.011 nan 8.300 nan 0.000 0.475 9 L N -1.081 120.262 121.223 0.200 0.000 2.046 9 L HA -0.260 4.072 4.340 -0.014 0.000 0.208 9 L C 2.402 179.298 176.870 0.044 0.000 1.077 9 L CA 1.749 56.655 54.840 0.109 0.000 0.747 9 L CB -1.058 41.113 42.059 0.186 0.000 0.896 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 Y N 1.157 121.449 120.300 -0.014 0.000 2.181 10 Y HA -0.237 4.304 4.550 -0.016 0.000 0.288 10 Y C 2.430 178.293 175.900 -0.062 0.000 1.146 10 Y CA 1.538 59.626 58.100 -0.020 0.000 1.164 10 Y CB -0.032 38.426 38.460 -0.003 0.000 0.982 10 Y HN -0.004 nan 8.280 nan 0.000 0.515 11 K N -0.055 120.333 120.400 -0.020 0.000 2.439 11 K HA -0.093 4.219 4.320 -0.014 0.000 0.197 11 K C 1.626 178.068 176.600 -0.264 0.000 1.041 11 K CA 0.610 56.810 56.287 -0.145 0.000 0.970 11 K CB 0.022 32.467 32.500 -0.093 0.000 0.773 11 K HN 0.253 nan 8.250 nan 0.000 0.479 12 K N 1.010 121.233 120.400 -0.295 0.000 2.365 12 K HA 0.086 4.398 4.320 -0.014 0.000 0.197 12 K C 2.020 178.535 176.600 -0.141 0.000 1.042 12 K CA 0.241 56.386 56.287 -0.238 0.000 0.987 12 K CB -0.015 32.355 32.500 -0.215 0.000 0.779 12 K HN 0.152 nan 8.250 nan 0.000 0.484 13 L N 0.954 122.072 121.223 -0.175 0.000 1.997 13 L HA -0.202 4.130 4.340 -0.014 0.000 0.216 13 L C -0.716 176.088 176.870 -0.109 0.000 1.074 13 L CA 1.734 56.491 54.840 -0.139 0.000 0.763 13 L CB -1.660 40.258 42.059 -0.235 0.000 0.890 13 L HN 0.057 nan 8.230 nan 0.000 0.434 14 P HA -0.088 nan 4.420 nan 0.000 0.234 14 P C 1.559 178.821 177.300 -0.063 0.000 1.167 14 P CA 1.080 64.127 63.100 -0.089 0.000 0.763 14 P CB -0.060 31.583 31.700 -0.095 0.000 0.835 15 S N -1.991 113.669 115.700 -0.067 0.000 2.515 15 S HA 0.013 4.474 4.470 -0.014 0.000 0.231 15 S C 0.728 175.309 174.600 -0.032 0.000 0.987 15 S CA 0.274 58.445 58.200 -0.048 0.000 0.936 15 S CB -0.678 62.489 63.200 -0.054 0.000 0.766 15 S HN -0.085 nan 8.310 nan 0.000 0.528 16 V N 2.117 122.013 119.914 -0.029 0.000 2.376 16 V HA 0.364 4.475 4.120 -0.014 0.000 0.287 16 V C -0.153 175.924 176.094 -0.029 0.000 1.015 16 V CA -0.948 61.337 62.300 -0.025 0.000 0.834 16 V CB 1.406 33.216 31.823 -0.022 0.000 1.001 16 V HN 0.438 nan 8.190 nan 0.000 0.428 17 E N 3.444 123.631 120.200 -0.022 0.000 2.480 17 E HA 0.297 4.639 4.350 -0.014 0.000 0.258 17 E C 1.261 177.844 176.600 -0.030 0.000 0.984 17 E CA 1.195 57.587 56.400 -0.015 0.000 0.930 17 E CB 0.407 30.106 29.700 -0.003 0.000 0.936 17 E HN 1.083 nan 8.360 nan 0.000 0.466 18 G N 3.463 112.243 108.800 -0.034 0.000 2.176 18 G HA2 -0.280 3.671 3.960 -0.014 0.000 0.253 18 G HA3 -0.280 3.671 3.960 -0.014 0.000 0.253 18 G C -0.128 174.547 174.900 -0.375 0.000 0.979 18 G CA 0.167 45.200 45.100 -0.112 0.000 0.641 18 G HN 0.520 nan 8.290 nan 0.000 0.530 19 L N 1.422 122.523 121.223 -0.204 0.000 2.313 19 L HA 0.693 5.025 4.340 -0.014 0.000 0.282 19 L C 1.122 177.925 176.870 -0.111 0.000 1.092 19 L CA -0.351 54.383 54.840 -0.176 0.000 0.831 19 L CB 0.410 42.459 42.059 -0.017 0.000 1.159 19 L HN 0.209 nan 8.230 nan 0.000 0.442 20 H N 4.598 123.696 119.070 0.046 0.000 2.729 20 H HA 0.602 5.149 4.556 -0.014 0.000 0.263 20 H C 0.026 175.360 175.328 0.009 0.000 0.961 20 H CA 0.490 56.546 56.048 0.013 0.000 1.217 20 H CB 0.503 30.269 29.762 0.007 0.000 1.447 20 H HN 0.606 nan 8.280 nan 0.000 0.496 21 A N 0.737 123.636 122.820 0.132 0.000 2.594 21 A HA 0.571 4.883 4.320 -0.014 0.000 0.296 21 A C -1.501 176.100 177.584 0.027 0.000 1.056 21 A CA -0.583 51.500 52.037 0.076 0.000 0.693 21 A CB 0.976 20.012 19.000 0.060 0.000 1.278 21 A HN 0.091 nan 8.150 nan 0.000 0.408 22 I N 1.634 122.182 120.570 -0.037 0.000 2.478 22 I HA 0.517 4.679 4.170 -0.014 0.000 0.287 22 I C -1.023 175.009 176.117 -0.143 0.000 1.042 22 I CA -0.971 60.204 61.300 -0.208 0.000 1.067 22 I CB 2.114 39.996 38.000 -0.198 0.000 1.233 22 I HN 0.346 nan 8.210 nan 0.000 0.431 23 V N 6.862 126.661 119.914 -0.191 0.000 2.483 23 V HA 0.385 4.497 4.120 -0.014 0.000 0.297 23 V C -0.189 175.810 176.094 -0.159 0.000 1.027 23 V CA -0.730 61.505 62.300 -0.109 0.000 0.855 23 V CB 2.134 33.931 31.823 -0.044 0.000 0.995 23 V HN 0.390 nan 8.190 nan 0.000 0.424 24 V N 4.764 124.608 119.914 -0.117 0.000 2.350 24 V HA 0.687 4.798 4.120 -0.014 0.000 0.276 24 V C 0.325 176.387 176.094 -0.053 0.000 1.028 24 V CA -0.058 62.164 62.300 -0.130 0.000 0.860 24 V CB 1.326 33.097 31.823 -0.086 0.000 0.990 24 V HN 1.051 nan 8.190 nan 0.000 0.453 25 S N 2.533 118.206 115.700 -0.044 0.000 2.704 25 S HA 0.743 5.204 4.470 -0.014 0.000 0.296 25 S C -0.839 173.759 174.600 -0.004 0.000 1.138 25 S CA -0.952 57.242 58.200 -0.010 0.000 0.875 25 S CB 2.152 65.355 63.200 0.006 0.000 1.151 25 S HN 0.684 nan 8.310 nan 0.000 0.500 26 D N -0.015 120.389 120.400 0.007 0.000 2.447 26 D HA 0.306 4.938 4.640 -0.014 0.000 0.265 26 D C 0.931 177.240 176.300 0.014 0.000 1.250 26 D CA -0.803 53.203 54.000 0.010 0.000 1.046 26 D CB 0.230 41.036 40.800 0.011 0.000 1.095 26 D HN 0.573 nan 8.370 nan 0.000 0.555 27 R N -0.898 119.611 120.500 0.015 0.000 2.237 27 R HA -0.046 4.285 4.340 -0.014 0.000 0.219 27 R C 0.268 176.577 176.300 0.016 0.000 1.080 27 R CA 0.807 56.917 56.100 0.017 0.000 0.995 27 R CB -0.156 30.153 30.300 0.015 0.000 0.875 27 R HN 0.451 nan 8.270 nan 0.000 0.462 28 D N -0.500 119.908 120.400 0.014 0.000 2.340 28 D HA 0.066 4.697 4.640 -0.014 0.000 0.220 28 D C 1.153 177.465 176.300 0.020 0.000 1.039 28 D CA 0.678 54.686 54.000 0.013 0.000 0.866 28 D CB 0.646 41.452 40.800 0.011 0.000 0.913 28 D HN 0.393 nan 8.370 nan 0.000 0.523 29 G N 0.434 109.251 108.800 0.028 0.000 2.159 29 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.256 29 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.256 29 G C 0.437 175.356 174.900 0.033 0.000 0.977 29 G CA 0.227 45.351 45.100 0.041 0.000 0.652 29 G HN 0.284 nan 8.290 nan 0.000 0.531 30 V N 3.240 123.167 119.914 0.022 0.000 2.439 30 V HA 0.361 4.473 4.120 -0.014 0.000 0.271 30 V C -1.137 174.965 176.094 0.013 0.000 1.040 30 V CA -0.993 61.317 62.300 0.017 0.000 1.002 30 V CB 0.998 32.829 31.823 0.013 0.000 1.000 30 V HN 0.286 nan 8.190 nan 0.000 0.477 31 P HA 0.193 nan 4.420 nan 0.000 0.281 31 P C 0.582 177.888 177.300 0.010 0.000 1.252 31 P CA -0.004 63.101 63.100 0.009 0.000 0.778 31 P CB 1.952 33.658 31.700 0.009 0.000 0.895 32 V N 4.116 124.036 119.914 0.010 0.000 2.500 32 V HA 0.062 4.174 4.120 -0.014 0.000 0.243 32 V C 1.214 177.323 176.094 0.024 0.000 1.039 32 V CA 1.276 63.586 62.300 0.017 0.000 1.053 32 V CB -0.318 31.518 31.823 0.021 0.000 0.695 32 V HN 0.461 nan 8.190 nan 0.000 0.463 33 I N 0.318 120.904 120.570 0.026 0.000 2.569 33 I HA 0.443 4.604 4.170 -0.014 0.000 0.290 33 I C -0.684 175.447 176.117 0.023 0.000 1.088 33 I CA -0.415 60.907 61.300 0.037 0.000 1.047 33 I CB 2.223 40.265 38.000 0.070 0.000 1.237 33 I HN -0.009 nan 8.210 nan 0.000 0.421 34 K N 6.664 127.080 120.400 0.026 0.000 2.545 34 K HA 0.698 5.009 4.320 -0.014 0.000 0.252 34 K C -1.614 175.012 176.600 0.043 0.000 0.948 34 K CA -0.557 55.742 56.287 0.021 0.000 0.827 34 K CB 2.176 34.683 32.500 0.012 0.000 1.128 34 K HN 0.501 nan 8.250 nan 0.000 0.429 35 V N 0.473 120.424 119.914 0.062 0.000 2.656 35 V HA 1.001 5.112 4.120 -0.014 0.000 0.307 35 V C -1.132 175.036 176.094 0.124 0.000 1.051 35 V CA -0.518 61.855 62.300 0.123 0.000 0.893 35 V CB 1.311 33.249 31.823 0.191 0.000 0.999 35 V HN 0.878 nan 8.190 nan 0.000 0.426 36 A N 3.860 126.780 122.820 0.167 0.000 2.566 36 A HA 0.843 5.154 4.320 -0.014 0.000 0.297 36 A C -0.745 176.943 177.584 0.174 0.000 1.059 36 A CA -0.475 51.635 52.037 0.122 0.000 0.691 36 A CB 1.689 20.721 19.000 0.053 0.000 1.282 36 A HN 1.523 nan 8.150 nan 0.000 0.401 37 N N 0.070 118.843 118.700 0.121 0.000 2.478 37 N HA 0.376 5.107 4.740 -0.014 0.000 0.275 37 N C 0.154 175.680 175.510 0.028 0.000 1.221 37 N CA -0.046 53.072 53.050 0.113 0.000 0.979 37 N CB 0.450 38.972 38.487 0.059 0.000 1.202 37 N HN 0.518 nan 8.380 nan 0.000 0.564 38 D N -1.322 119.084 120.400 0.010 0.000 2.378 38 D HA -0.089 4.542 4.640 -0.014 0.000 0.227 38 D C 0.135 176.370 176.300 -0.107 0.000 1.012 38 D CA 0.517 54.494 54.000 -0.037 0.000 0.905 38 D CB -0.444 40.343 40.800 -0.020 0.000 0.895 38 D HN 0.430 nan 8.370 nan 0.000 0.532 39 N N 0.665 119.264 118.700 -0.168 0.000 2.446 39 N HA 0.050 4.781 4.740 -0.014 0.000 0.179 39 N C 0.495 175.666 175.510 -0.566 0.000 1.054 39 N CA 0.503 53.319 53.050 -0.389 0.000 0.905 39 N CB -0.049 38.126 38.487 -0.520 0.000 0.973 39 N HN 0.275 nan 8.380 nan 0.000 0.448 40 A N 2.464 125.093 122.820 -0.318 0.000 2.492 40 A HA 0.296 4.607 4.320 -0.014 0.000 0.254 40 A C -2.109 175.323 177.584 -0.254 0.000 1.091 40 A CA -0.885 51.026 52.037 -0.210 0.000 0.768 40 A CB -0.224 18.741 19.000 -0.059 0.000 1.028 40 A HN -0.015 nan 8.150 nan 0.000 0.498 41 P HA 0.039 nan 4.420 nan 0.000 0.263 41 P C 0.703 177.747 177.300 -0.427 0.000 1.195 41 P CA 0.068 62.931 63.100 -0.395 0.000 0.762 41 P CB 0.558 31.856 31.700 -0.669 0.000 0.799 42 E N 2.402 122.451 120.200 -0.252 0.000 2.085 42 E HA -0.260 4.082 4.350 -0.014 0.000 0.194 42 E C 1.744 178.181 176.600 -0.271 0.000 0.994 42 E CA 1.320 57.597 56.400 -0.204 0.000 0.801 42 E CB -0.384 29.251 29.700 -0.108 0.000 0.743 42 E HN 0.718 nan 8.360 nan 0.000 0.453 43 H N 0.135 119.011 119.070 -0.322 0.000 2.456 43 H HA 0.067 4.615 4.556 -0.014 0.000 0.296 43 H C 1.653 176.609 175.328 -0.620 0.000 1.079 43 H CA 1.295 57.111 56.048 -0.387 0.000 1.322 43 H CB -0.158 29.364 29.762 -0.401 0.000 1.388 43 H HN 0.080 nan 8.280 nan 0.000 0.538 44 A N 1.346 123.276 122.820 -1.484 0.000 2.206 44 A HA 0.176 4.488 4.320 -0.014 0.000 0.211 44 A C 2.359 179.702 177.584 -0.400 0.000 1.158 44 A CA 0.086 51.298 52.037 -1.374 0.000 0.761 44 A CB -0.450 17.805 19.000 -1.240 0.000 0.801 44 A HN 0.402 nan 8.150 nan 0.000 0.473 45 L N -0.664 120.383 121.223 -0.292 0.000 2.567 45 L HA 0.140 4.472 4.340 -0.014 0.000 0.225 45 L C 0.688 177.552 176.870 -0.008 0.000 1.119 45 L CA -0.210 54.577 54.840 -0.088 0.000 0.871 45 L CB -0.134 41.870 42.059 -0.091 0.000 1.036 45 L HN 0.214 nan 8.230 nan 0.000 0.459 46 R N 0.720 121.221 120.500 0.000 0.000 2.441 46 R HA 0.151 4.482 4.340 -0.014 0.000 0.284 46 R C -1.564 174.807 176.300 0.117 0.000 1.070 46 R CA -1.661 54.471 56.100 0.053 0.000 1.047 46 R CB 0.347 30.675 30.300 0.048 0.000 1.016 46 R HN -0.215 nan 8.270 nan 0.000 0.477 47 P HA -0.209 nan 4.420 nan 0.000 0.216 47 P C 1.310 178.655 177.300 0.074 0.000 1.157 47 P CA 1.675 64.815 63.100 0.067 0.000 0.880 47 P CB 0.081 31.805 31.700 0.039 0.000 0.791 48 G N -1.553 107.292 108.800 0.074 0.000 2.418 48 G HA2 -0.280 3.672 3.960 -0.014 0.000 0.217 48 G HA3 -0.280 3.672 3.960 -0.014 0.000 0.217 48 G C 1.427 176.361 174.900 0.055 0.000 1.158 48 G CA 0.384 45.516 45.100 0.052 0.000 0.771 48 G HN 0.207 nan 8.290 nan 0.000 0.545 49 F N 1.147 121.081 119.950 -0.026 0.000 2.060 49 F HA 0.054 4.572 4.527 -0.015 0.000 0.295 49 F C 2.522 178.290 175.800 -0.053 0.000 1.120 49 F CA 1.284 59.257 58.000 -0.045 0.000 1.205 49 F CB -0.234 38.789 39.000 0.039 0.000 0.986 49 F HN 0.023 nan 8.300 nan 0.000 0.470 50 L N 0.095 121.457 121.223 0.231 0.000 2.083 50 L HA -0.220 4.111 4.340 -0.014 0.000 0.209 50 L C 2.693 179.617 176.870 0.091 0.000 1.083 50 L CA 1.490 56.471 54.840 0.236 0.000 0.752 50 L CB -1.095 41.103 42.059 0.233 0.000 0.899 50 L HN 0.347 nan 8.230 nan 0.000 0.433 51 S N -1.754 113.955 115.700 0.015 0.000 2.423 51 S HA -0.158 4.303 4.470 -0.014 0.000 0.231 51 S C 1.890 176.439 174.600 -0.086 0.000 1.014 51 S CA 1.451 59.644 58.200 -0.012 0.000 0.965 51 S CB -0.613 62.583 63.200 -0.006 0.000 0.785 51 S HN 0.335 nan 8.310 nan 0.000 0.495 52 T N 1.856 116.267 114.554 -0.238 0.000 2.788 52 T HA 0.031 4.373 4.350 -0.014 0.000 0.268 52 T C 1.141 175.652 174.700 -0.315 0.000 1.044 52 T CA 1.524 63.422 62.100 -0.337 0.000 1.139 52 T CB -0.532 68.023 68.868 -0.521 0.000 0.867 52 T HN 0.496 nan 8.240 nan 0.000 0.454 53 F N 1.639 121.511 119.950 -0.131 0.000 2.171 53 F HA 0.085 4.604 4.527 -0.014 0.000 0.300 53 F C 2.609 178.369 175.800 -0.067 0.000 1.090 53 F CA 0.583 58.521 58.000 -0.104 0.000 1.293 53 F CB -1.005 37.927 39.000 -0.114 0.000 1.013 53 F HN 0.129 nan 8.300 nan 0.000 0.486 54 A N -0.158 122.729 122.820 0.113 0.000 1.929 54 A HA -0.087 4.224 4.320 -0.014 0.000 0.216 54 A C 2.106 179.706 177.584 0.026 0.000 1.176 54 A CA 1.287 53.362 52.037 0.062 0.000 0.628 54 A CB -0.984 18.046 19.000 0.050 0.000 0.816 54 A HN 0.351 nan 8.150 nan 0.000 0.444 55 L N -0.249 120.974 121.223 0.000 0.000 2.056 55 L HA 0.013 4.345 4.340 -0.014 0.000 0.207 55 L C 2.599 179.464 176.870 -0.008 0.000 1.078 55 L CA 2.095 56.928 54.840 -0.012 0.000 0.749 55 L CB -0.728 41.311 42.059 -0.032 0.000 0.901 55 L HN 0.311 nan 8.230 nan 0.000 0.433 56 A N -0.728 122.086 122.820 -0.011 0.000 1.883 56 A HA -0.254 4.057 4.320 -0.014 0.000 0.217 56 A C 2.377 179.970 177.584 0.015 0.000 1.186 56 A CA 2.647 54.684 52.037 0.000 0.000 0.624 56 A CB -1.494 17.512 19.000 0.009 0.000 0.822 56 A HN 0.636 nan 8.150 nan 0.000 0.444 57 T N -2.378 112.193 114.554 0.028 0.000 2.867 57 T HA -0.140 4.202 4.350 -0.014 0.000 0.268 57 T C 1.521 176.229 174.700 0.013 0.000 1.057 57 T CA 1.681 63.793 62.100 0.020 0.000 1.136 57 T CB -0.414 68.466 68.868 0.019 0.000 0.874 57 T HN 0.462 nan 8.240 nan 0.000 0.466 58 D N 1.087 121.495 120.400 0.013 0.000 2.097 58 D HA -0.130 4.502 4.640 -0.014 0.000 0.197 58 D C 2.410 178.713 176.300 0.006 0.000 0.984 58 D CA 1.036 55.042 54.000 0.010 0.000 0.826 58 D CB -0.187 40.618 40.800 0.009 0.000 0.973 58 D HN 0.274 nan 8.370 nan 0.000 0.460 59 Q N -0.048 119.754 119.800 0.003 0.000 2.119 59 Q HA -0.027 4.304 4.340 -0.014 0.000 0.201 59 Q C 2.333 178.335 176.000 0.002 0.000 0.972 59 Q CA 1.328 57.131 55.803 0.001 0.000 0.847 59 Q CB -0.665 28.071 28.738 -0.003 0.000 0.903 59 Q HN 0.441 nan 8.270 nan 0.000 0.433 60 G N 0.598 109.400 108.800 0.004 0.000 2.446 60 G HA2 -0.255 3.697 3.960 -0.014 0.000 0.217 60 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.217 60 G C 1.676 176.578 174.900 0.004 0.000 1.168 60 G CA 1.090 46.192 45.100 0.004 0.000 0.771 60 G HN 0.321 nan 8.290 nan 0.000 0.551 61 S N 0.338 116.041 115.700 0.005 0.000 2.382 61 S HA -0.059 4.403 4.470 -0.014 0.000 0.228 61 S C 2.246 176.849 174.600 0.005 0.000 1.027 61 S CA 1.364 59.568 58.200 0.006 0.000 0.991 61 S CB -0.160 63.045 63.200 0.008 0.000 0.823 61 S HN 0.436 nan 8.310 nan 0.000 0.469 62 K N 0.878 121.280 120.400 0.004 0.000 2.148 62 K HA 0.085 4.397 4.320 -0.014 0.000 0.204 62 K C 1.737 178.338 176.600 0.002 0.000 1.050 62 K CA 0.734 57.023 56.287 0.003 0.000 0.942 62 K CB -0.186 32.315 32.500 0.003 0.000 0.724 62 K HN 0.294 nan 8.250 nan 0.000 0.446 63 L N -0.766 120.459 121.223 0.002 0.000 2.376 63 L HA -0.051 4.281 4.340 -0.014 0.000 0.219 63 L C 1.450 178.321 176.870 0.001 0.000 1.133 63 L CA 1.311 56.152 54.840 0.001 0.000 0.816 63 L CB 0.029 42.088 42.059 0.001 0.000 0.933 63 L HN 0.561 nan 8.230 nan 0.000 0.449 64 G N -1.317 107.484 108.800 0.002 0.000 3.033 64 G HA2 -0.114 3.838 3.960 -0.014 0.000 0.208 64 G HA3 -0.114 3.838 3.960 -0.014 0.000 0.208 64 G C 0.233 175.134 174.900 0.003 0.000 1.006 64 G CA -0.632 44.469 45.100 0.002 0.000 0.808 64 G HN 0.025 nan 8.290 nan 0.000 0.499 65 L N 2.886 124.111 121.223 0.003 0.000 2.461 65 L HA 0.404 4.735 4.340 -0.014 0.000 0.272 65 L C 1.723 178.595 176.870 0.005 0.000 1.197 65 L CA 0.417 55.259 54.840 0.003 0.000 0.836 65 L CB 1.063 43.123 42.059 0.003 0.000 1.105 65 L HN 0.537 nan 8.230 nan 0.000 0.477 66 S N 3.048 118.752 115.700 0.005 0.000 2.606 66 S HA 0.071 4.532 4.470 -0.014 0.000 0.257 66 S C -0.044 174.562 174.600 0.009 0.000 1.327 66 S CA -0.639 57.566 58.200 0.008 0.000 0.984 66 S CB 0.680 63.885 63.200 0.008 0.000 0.941 66 S HN 0.601 nan 8.310 nan 0.000 0.576 67 K N 1.118 121.526 120.400 0.012 0.000 2.451 67 K HA -0.049 4.262 4.320 -0.014 0.000 0.280 67 K C 0.002 176.612 176.600 0.017 0.000 1.020 67 K CA -0.047 56.249 56.287 0.015 0.000 1.008 67 K CB 0.065 32.577 32.500 0.019 0.000 0.917 67 K HN 0.705 nan 8.250 nan 0.000 0.478 68 N N 4.157 122.867 118.700 0.016 0.000 2.488 68 N HA 0.017 4.748 4.740 -0.014 0.000 0.274 68 N C -0.058 175.467 175.510 0.025 0.000 1.111 68 N CA 0.003 53.061 53.050 0.013 0.000 0.974 68 N CB 0.882 39.372 38.487 0.005 0.000 1.089 68 N HN 0.600 nan 8.380 nan 0.000 0.465 69 K N 1.011 121.429 120.400 0.029 0.000 2.214 69 K HA 0.056 4.368 4.320 -0.014 0.000 0.201 69 K C 0.216 176.849 176.600 0.055 0.000 1.049 69 K CA 0.375 56.701 56.287 0.066 0.000 0.978 69 K CB 0.192 32.744 32.500 0.087 0.000 0.842 69 K HN 0.661 nan 8.250 nan 0.000 0.474 70 S N -0.150 115.527 115.700 -0.039 0.000 2.570 70 S HA 0.573 5.034 4.470 -0.014 0.000 0.270 70 S C -1.246 173.229 174.600 -0.209 0.000 1.149 70 S CA -1.053 57.017 58.200 -0.217 0.000 0.837 70 S CB 1.731 64.677 63.200 -0.425 0.000 1.124 70 S HN 0.180 nan 8.310 nan 0.000 0.465 71 I N 1.158 121.557 120.570 -0.286 0.000 2.647 71 I HA 0.676 4.838 4.170 -0.014 0.000 0.295 71 I C -2.009 173.900 176.117 -0.348 0.000 1.078 71 I CA -1.491 59.667 61.300 -0.236 0.000 1.048 71 I CB 1.521 39.432 38.000 -0.149 0.000 1.239 71 I HN 0.820 nan 8.210 nan 0.000 0.421 72 I N 6.807 127.196 120.570 -0.301 0.000 2.447 72 I HA 0.380 4.541 4.170 -0.014 0.000 0.287 72 I C -1.077 174.812 176.117 -0.380 0.000 1.023 72 I CA -0.419 60.642 61.300 -0.399 0.000 1.083 72 I CB 1.668 39.450 38.000 -0.363 0.000 1.245 72 I HN 0.463 nan 8.210 nan 0.000 0.434 73 C N 5.678 124.693 119.300 -0.474 0.000 2.319 73 C HA 0.500 4.952 4.460 -0.014 0.000 0.323 73 C C -0.476 174.232 174.990 -0.470 0.000 1.277 73 C CA -0.787 57.999 59.018 -0.387 0.000 1.517 73 C CB 0.099 27.669 27.740 -0.282 0.000 2.206 73 C HN 0.515 nan 8.230 nan 0.000 0.486 74 Y N 2.451 122.544 120.300 -0.346 0.000 2.335 74 Y HA 0.474 5.016 4.550 -0.014 0.000 0.339 74 Y C 0.295 175.924 175.900 -0.451 0.000 0.987 74 Y CA -0.074 57.862 58.100 -0.273 0.000 1.140 74 Y CB 0.438 38.796 38.460 -0.169 0.000 1.173 74 Y HN 0.634 nan 8.280 nan 0.000 0.486 75 Y N 0.378 120.561 120.300 -0.195 0.000 2.593 75 Y HA 0.150 4.691 4.550 -0.015 0.000 0.330 75 Y C 1.531 177.382 175.900 -0.082 0.000 1.223 75 Y CA -0.677 57.286 58.100 -0.228 0.000 1.350 75 Y CB 0.499 38.580 38.460 -0.631 0.000 1.499 75 Y HN 0.534 nan 8.280 nan 0.000 0.554 76 N N -0.286 118.514 118.700 0.167 0.000 2.084 76 N HA -0.173 4.559 4.740 -0.014 0.000 0.190 76 N C 1.408 177.016 175.510 0.163 0.000 1.030 76 N CA 2.238 55.372 53.050 0.139 0.000 0.849 76 N CB -0.200 38.370 38.487 0.138 0.000 1.012 76 N HN 0.749 nan 8.380 nan 0.000 0.423 77 T N -3.705 110.995 114.554 0.244 0.000 3.010 77 T HA 0.184 4.525 4.350 -0.014 0.000 0.257 77 T C 0.108 175.038 174.700 0.382 0.000 1.020 77 T CA -0.357 61.911 62.100 0.280 0.000 0.938 77 T CB -0.290 68.743 68.868 0.275 0.000 1.049 77 T HN 0.289 nan 8.240 nan 0.000 0.522 78 Y N 0.313 120.755 120.300 0.237 0.000 2.625 78 Y HA 0.733 5.274 4.550 -0.015 0.000 0.338 78 Y C -1.109 174.945 175.900 0.257 0.000 1.123 78 Y CA -1.539 56.696 58.100 0.226 0.000 1.046 78 Y CB 1.230 39.810 38.460 0.200 0.000 1.299 78 Y HN 0.251 nan 8.280 nan 0.000 0.464 79 Q N 0.990 120.897 119.800 0.177 0.000 2.413 79 Q HA 0.830 5.161 4.340 -0.014 0.000 0.276 79 Q C -2.036 174.009 176.000 0.075 0.000 1.099 79 Q CA -1.296 54.480 55.803 -0.045 0.000 0.814 79 Q CB 3.043 31.600 28.738 -0.302 0.000 1.379 79 Q HN 0.614 nan 8.270 nan 0.000 0.436 80 V N 1.736 121.616 119.914 -0.055 0.000 2.448 80 V HA 0.421 4.532 4.120 -0.014 0.000 0.295 80 V C -0.687 175.239 176.094 -0.280 0.000 1.025 80 V CA -0.751 61.506 62.300 -0.073 0.000 0.859 80 V CB 1.732 33.485 31.823 -0.117 0.000 0.988 80 V HN 0.677 nan 8.190 nan 0.000 0.431 81 V N 5.086 124.910 119.914 -0.149 0.000 2.350 81 V HA 0.492 4.604 4.120 -0.014 0.000 0.285 81 V C -0.228 175.762 176.094 -0.174 0.000 1.014 81 V CA -0.414 61.743 62.300 -0.239 0.000 0.831 81 V CB 1.326 33.056 31.823 -0.155 0.000 1.000 81 V HN 0.952 nan 8.190 nan 0.000 0.433 82 Q N 4.094 123.653 119.800 -0.401 0.000 2.330 82 Q HA 0.625 4.957 4.340 -0.014 0.000 0.269 82 Q C -1.893 173.876 176.000 -0.386 0.000 1.022 82 Q CA -0.553 55.102 55.803 -0.246 0.000 0.796 82 Q CB 1.730 30.362 28.738 -0.177 0.000 1.271 82 Q HN 0.610 nan 8.270 nan 0.000 0.450 83 F N 2.217 122.184 119.950 0.028 0.000 2.436 83 F HA 0.406 4.927 4.527 -0.010 0.000 0.340 83 F C 0.330 176.128 175.800 -0.003 0.000 1.113 83 F CA -0.902 57.111 58.000 0.022 0.000 1.022 83 F CB 1.334 40.369 39.000 0.058 0.000 1.128 83 F HN 0.429 nan 8.300 nan 0.000 0.466 84 N N 3.691 122.487 118.700 0.160 0.000 2.408 84 N HA 0.251 4.982 4.740 -0.014 0.000 0.257 84 N C -0.219 175.352 175.510 0.103 0.000 1.064 84 N CA -0.259 52.849 53.050 0.097 0.000 0.952 84 N CB 1.006 39.530 38.487 0.061 0.000 1.093 84 N HN 0.413 nan 8.380 nan 0.000 0.490 85 R N 2.726 123.269 120.500 0.072 0.000 2.782 85 R HA 0.296 4.628 4.340 -0.014 0.000 0.293 85 R C -0.104 176.221 176.300 0.042 0.000 1.333 85 R CA -0.447 55.689 56.100 0.060 0.000 1.479 85 R CB 0.137 30.466 30.300 0.049 0.000 1.306 85 R HN 0.480 nan 8.270 nan 0.000 0.654 86 L N 2.562 123.809 121.223 0.039 0.000 2.514 86 L HA 0.063 4.394 4.340 -0.014 0.000 0.280 86 L C -0.625 176.262 176.870 0.029 0.000 1.223 86 L CA -0.726 54.132 54.840 0.030 0.000 0.864 86 L CB 0.315 42.391 42.059 0.028 0.000 1.118 86 L HN -0.006 nan 8.230 nan 0.000 0.494 87 P HA 0.042 nan 4.420 nan 0.000 0.245 87 P C 0.066 177.376 177.300 0.017 0.000 1.212 87 P CA 0.575 63.687 63.100 0.020 0.000 0.774 87 P CB 0.278 31.989 31.700 0.018 0.000 0.999 88 L N -0.172 121.061 121.223 0.016 0.000 2.379 88 L HA 0.387 4.719 4.340 -0.014 0.000 0.269 88 L C 0.149 177.018 176.870 -0.003 0.000 1.084 88 L CA -0.964 53.876 54.840 -0.000 0.000 0.802 88 L CB 1.746 43.799 42.059 -0.010 0.000 1.175 88 L HN -0.323 nan 8.230 nan 0.000 0.448 89 V N 2.638 122.541 119.914 -0.018 0.000 2.531 89 V HA 0.387 4.498 4.120 -0.014 0.000 0.301 89 V C -0.301 175.753 176.094 -0.066 0.000 1.034 89 V CA -0.616 61.679 62.300 -0.007 0.000 0.865 89 V CB 2.170 34.004 31.823 0.018 0.000 0.995 89 V HN 0.399 nan 8.190 nan 0.000 0.424 90 V N 3.611 123.485 119.914 -0.066 0.000 2.409 90 V HA 0.567 4.679 4.120 -0.014 0.000 0.291 90 V C -0.000 176.081 176.094 -0.022 0.000 1.020 90 V CA -0.222 61.950 62.300 -0.213 0.000 0.848 90 V CB 1.827 33.347 31.823 -0.505 0.000 0.990 90 V HN 0.892 nan 8.190 nan 0.000 0.430 91 S N 4.890 120.510 115.700 -0.133 0.000 2.519 91 S HA 0.744 5.206 4.470 -0.014 0.000 0.309 91 S C -0.869 173.663 174.600 -0.112 0.000 1.100 91 S CA -0.376 57.821 58.200 -0.005 0.000 1.059 91 S CB 1.051 64.269 63.200 0.031 0.000 1.008 91 S HN 0.469 nan 8.310 nan 0.000 0.478 92 F N 2.350 122.339 119.950 0.066 0.000 2.427 92 F HA 0.572 5.089 4.527 -0.017 0.000 0.346 92 F C -0.142 175.682 175.800 0.041 0.000 1.120 92 F CA -0.825 57.216 58.000 0.070 0.000 1.033 92 F CB 0.886 39.948 39.000 0.102 0.000 1.126 92 F HN 0.326 nan 8.300 nan 0.000 0.462 93 I N 3.262 123.949 120.570 0.194 0.000 2.404 93 I HA 0.742 4.904 4.170 -0.014 0.000 0.293 93 I C -0.142 176.040 176.117 0.108 0.000 0.992 93 I CA -0.180 61.223 61.300 0.172 0.000 1.149 93 I CB 1.558 39.641 38.000 0.139 0.000 1.315 93 I HN 0.697 nan 8.210 nan 0.000 0.446 94 A N 3.469 126.327 122.820 0.064 0.000 2.593 94 A HA 0.811 5.122 4.320 -0.014 0.000 0.290 94 A C -0.375 177.158 177.584 -0.086 0.000 1.126 94 A CA -0.620 51.291 52.037 -0.209 0.000 0.695 94 A CB 1.188 20.120 19.000 -0.113 0.000 1.290 94 A HN 0.683 nan 8.150 nan 0.000 0.414 95 S N 0.314 115.886 115.700 -0.214 0.000 2.573 95 S HA 0.246 4.707 4.470 -0.014 0.000 0.277 95 S C 1.278 175.958 174.600 0.134 0.000 1.346 95 S CA 0.297 58.574 58.200 0.129 0.000 1.034 95 S CB 0.740 64.013 63.200 0.122 0.000 0.879 95 S HN 1.900 nan 8.310 nan 0.000 0.528 96 S N 1.245 117.059 115.700 0.191 0.000 2.419 96 S HA -0.147 4.314 4.470 -0.014 0.000 0.233 96 S C 1.724 176.426 174.600 0.170 0.000 1.016 96 S CA 0.937 59.253 58.200 0.193 0.000 0.974 96 S CB -1.074 62.234 63.200 0.180 0.000 0.786 96 S HN 1.092 nan 8.310 nan 0.000 0.492 97 S N 1.460 117.230 115.700 0.116 0.000 2.528 97 S HA 0.539 5.001 4.470 -0.014 0.000 0.219 97 S C 0.886 175.525 174.600 0.066 0.000 0.985 97 S CA 0.005 58.252 58.200 0.080 0.000 0.914 97 S CB -0.596 62.639 63.200 0.059 0.000 0.776 97 S HN 0.784 nan 8.310 nan 0.000 0.526 98 A N 2.794 125.649 122.820 0.058 0.000 2.561 98 A HA 0.193 4.505 4.320 -0.014 0.000 0.234 98 A C 0.542 178.153 177.584 0.044 0.000 1.055 98 A CA -0.223 51.828 52.037 0.024 0.000 0.756 98 A CB -0.280 18.707 19.000 -0.022 0.000 0.986 98 A HN 0.411 nan 8.150 nan 0.000 0.505 99 N N 2.011 120.724 118.700 0.022 0.000 2.406 99 N HA 0.017 4.748 4.740 -0.014 0.000 0.274 99 N C 1.136 176.658 175.510 0.020 0.000 1.249 99 N CA 0.698 53.762 53.050 0.023 0.000 0.951 99 N CB 0.248 38.739 38.487 0.006 0.000 1.241 99 N HN 0.566 nan 8.380 nan 0.000 0.485 100 T N 2.063 116.651 114.554 0.056 0.000 2.803 100 T HA -0.106 4.236 4.350 -0.014 0.000 0.269 100 T C 1.788 176.489 174.700 0.001 0.000 1.052 100 T CA 1.515 63.635 62.100 0.034 0.000 1.136 100 T CB -0.337 68.599 68.868 0.112 0.000 0.864 100 T HN 0.651 nan 8.240 nan 0.000 0.467 101 G N 1.403 110.210 108.800 0.012 0.000 2.442 101 G HA2 -0.159 3.792 3.960 -0.014 0.000 0.219 101 G HA3 -0.159 3.792 3.960 -0.014 0.000 0.219 101 G C 1.444 176.331 174.900 -0.022 0.000 1.141 101 G CA 0.496 45.596 45.100 -0.001 0.000 0.763 101 G HN 0.456 nan 8.290 nan 0.000 0.554 102 L N -0.079 121.127 121.223 -0.029 0.000 2.156 102 L HA 0.097 4.429 4.340 -0.014 0.000 0.208 102 L C 2.788 179.609 176.870 -0.083 0.000 1.095 102 L CA 0.400 55.215 54.840 -0.043 0.000 0.770 102 L CB -0.253 41.787 42.059 -0.031 0.000 0.914 102 L HN 0.215 nan 8.230 nan 0.000 0.439 103 I N -0.928 119.575 120.570 -0.112 0.000 2.315 103 I HA -0.220 3.941 4.170 -0.014 0.000 0.248 103 I C 2.411 178.343 176.117 -0.308 0.000 1.117 103 I CA 0.821 61.972 61.300 -0.247 0.000 1.404 103 I CB -0.168 37.691 38.000 -0.236 0.000 1.071 103 I HN 0.015 nan 8.210 nan 0.000 0.419 104 V N 0.030 119.872 119.914 -0.120 0.000 2.427 104 V HA -0.280 3.832 4.120 -0.014 0.000 0.248 104 V C 2.618 178.654 176.094 -0.096 0.000 1.051 104 V CA 2.172 64.456 62.300 -0.027 0.000 1.048 104 V CB -0.534 31.323 31.823 0.057 0.000 0.666 104 V HN 0.474 nan 8.190 nan 0.000 0.456 105 S N -0.072 115.581 115.700 -0.079 0.000 2.368 105 S HA -0.185 4.276 4.470 -0.014 0.000 0.225 105 S C 1.985 176.539 174.600 -0.078 0.000 1.030 105 S CA 1.821 59.983 58.200 -0.063 0.000 0.999 105 S CB -0.347 62.829 63.200 -0.041 0.000 0.844 105 S HN 0.411 nan 8.310 nan 0.000 0.459 106 L N 2.395 123.556 121.223 -0.103 0.000 2.042 106 L HA -0.021 4.311 4.340 -0.014 0.000 0.210 106 L C 2.486 179.336 176.870 -0.034 0.000 1.076 106 L CA 2.283 57.087 54.840 -0.059 0.000 0.749 106 L CB -1.032 41.001 42.059 -0.044 0.000 0.893 106 L HN 0.352 nan 8.230 nan 0.000 0.432 107 E N 0.605 120.689 120.200 -0.194 0.000 2.077 107 E HA -0.286 4.055 4.350 -0.014 0.000 0.193 107 E C 2.072 178.636 176.600 -0.061 0.000 0.989 107 E CA 1.819 58.161 56.400 -0.097 0.000 0.800 107 E CB 0.001 29.256 29.700 -0.742 0.000 0.746 107 E HN 0.781 nan 8.360 nan 0.000 0.452 108 K N 0.688 121.021 120.400 -0.112 0.000 2.097 108 K HA -0.124 4.187 4.320 -0.014 0.000 0.205 108 K C 2.188 178.766 176.600 -0.038 0.000 1.050 108 K CA 1.605 57.854 56.287 -0.064 0.000 0.938 108 K CB -0.394 32.075 32.500 -0.051 0.000 0.718 108 K HN 0.051 nan 8.250 nan 0.000 0.442 109 E N 1.152 121.333 120.200 -0.032 0.000 2.110 109 E HA -0.144 4.198 4.350 -0.014 0.000 0.193 109 E C 1.758 178.326 176.600 -0.053 0.000 0.988 109 E CA 1.103 57.489 56.400 -0.024 0.000 0.804 109 E CB -0.004 29.695 29.700 -0.002 0.000 0.745 109 E HN 0.446 nan 8.360 nan 0.000 0.458 110 L N 0.051 121.228 121.223 -0.077 0.000 2.509 110 L HA 0.153 4.485 4.340 -0.014 0.000 0.222 110 L C 2.458 179.046 176.870 -0.471 0.000 1.123 110 L CA 0.265 54.917 54.840 -0.312 0.000 0.856 110 L CB -0.166 41.634 42.059 -0.432 0.000 0.985 110 L HN 0.160 nan 8.230 nan 0.000 0.456 111 A N 1.541 124.293 122.820 -0.113 0.000 1.915 111 A HA -0.185 4.126 4.320 -0.014 0.000 0.220 111 A C -0.109 177.462 177.584 -0.023 0.000 1.198 111 A CA 2.017 54.083 52.037 0.049 0.000 0.647 111 A CB -1.715 17.314 19.000 0.049 0.000 0.825 111 A HN 0.282 nan 8.150 nan 0.000 0.456 112 P HA -0.091 nan 4.420 nan 0.000 0.218 112 P C 1.440 178.680 177.300 -0.101 0.000 1.149 112 P CA 0.765 63.824 63.100 -0.069 0.000 0.817 112 P CB -0.151 31.503 31.700 -0.077 0.000 0.785 113 L N -2.449 118.648 121.223 -0.211 0.000 2.017 113 L HA -0.167 4.165 4.340 -0.014 0.000 0.208 113 L C 2.302 179.107 176.870 -0.108 0.000 1.073 113 L CA 1.568 56.268 54.840 -0.233 0.000 0.745 113 L CB -1.259 40.569 42.059 -0.386 0.000 0.894 113 L HN -0.067 nan 8.230 nan 0.000 0.432 114 F N 0.639 120.588 119.950 -0.002 0.000 2.171 114 F HA -0.182 4.341 4.527 -0.007 0.000 0.300 114 F C 2.643 178.443 175.800 -0.000 0.000 1.090 114 F CA 1.266 59.267 58.000 0.002 0.000 1.293 114 F CB -0.757 38.247 39.000 0.007 0.000 1.013 114 F HN 0.097 nan 8.300 nan 0.000 0.486 115 E N 0.648 120.947 120.200 0.166 0.000 2.072 115 E HA -0.182 4.160 4.350 -0.014 0.000 0.191 115 E C 1.994 178.629 176.600 0.058 0.000 0.985 115 E CA 1.378 57.834 56.400 0.095 0.000 0.801 115 E CB -0.231 29.504 29.700 0.057 0.000 0.750 115 E HN 0.421 nan 8.360 nan 0.000 0.452 116 E N -0.623 119.597 120.200 0.033 0.000 2.110 116 E HA -0.156 4.185 4.350 -0.014 0.000 0.193 116 E C 1.920 178.538 176.600 0.029 0.000 0.988 116 E CA 0.978 57.386 56.400 0.014 0.000 0.804 116 E CB -0.144 29.545 29.700 -0.018 0.000 0.745 116 E HN 0.191 nan 8.360 nan 0.000 0.458 117 L N 0.808 122.065 121.223 0.057 0.000 2.093 117 L HA -0.093 4.238 4.340 -0.014 0.000 0.208 117 L C 2.144 179.049 176.870 0.059 0.000 1.085 117 L CA 1.492 56.372 54.840 0.066 0.000 0.755 117 L CB -0.127 42.000 42.059 0.113 0.000 0.904 117 L HN -0.076 nan 8.230 nan 0.000 0.435 118 R N -0.579 119.962 120.500 0.068 0.000 2.303 118 R HA -0.158 4.174 4.340 -0.014 0.000 0.225 118 R C 0.772 177.094 176.300 0.036 0.000 1.114 118 R CA 0.711 56.843 56.100 0.052 0.000 1.007 118 R CB -0.033 30.302 30.300 0.057 0.000 0.861 118 R HN 0.417 nan 8.270 nan 0.000 0.471 119 Q N -0.057 119.762 119.800 0.032 0.000 2.639 119 Q HA 0.028 4.359 4.340 -0.014 0.000 0.301 119 Q C 0.219 176.231 176.000 0.020 0.000 1.029 119 Q CA -0.041 55.775 55.803 0.022 0.000 0.936 119 Q CB 0.909 29.657 28.738 0.016 0.000 1.354 119 Q HN 0.182 nan 8.270 nan 0.000 0.417 120 V N -3.240 116.688 119.914 0.023 0.000 3.170 120 V HA 0.276 4.388 4.120 -0.014 0.000 0.354 120 V C 0.656 176.760 176.094 0.016 0.000 1.350 120 V CA -0.386 61.925 62.300 0.019 0.000 1.244 120 V CB -0.353 31.483 31.823 0.021 0.000 1.222 120 V HN 0.022 nan 8.190 nan 0.000 0.478 121 V N 0.000 119.923 119.914 0.016 0.000 2.409 121 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 121 V CA 0.000 62.308 62.300 0.014 0.000 1.235 121 V CB 0.000 31.832 31.823 0.014 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556