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 2nxb_1_B DATA FIRST_RESID 23 DATA SEQUENCE MPEVSNPSKP GRKTNQLQYM QNVVVKTLWK HQFAWPFYQP VDAIKLNLPD DATA SEQUENCE YHKIIKNPMD MGTIKKRLEN NYYWSASECM QDFNTMFTNC YIYNKPTDDI DATA SEQUENCE VLMAQALEKI FLQKVAQMPQ E 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.273 176.300 -0.045 0.000 1.140 23 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 23 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 24 P HA 0.391 nan 4.420 nan 0.000 0.266 24 P C 0.015 177.244 177.300 -0.118 0.000 1.195 24 P CA 0.062 63.122 63.100 -0.068 0.000 0.768 24 P CB 0.508 32.164 31.700 -0.072 0.000 0.838 25 E N 0.409 120.532 120.200 -0.127 0.000 2.404 25 E HA 0.133 4.490 4.350 0.011 0.000 0.261 25 E C 0.347 176.693 176.600 -0.423 0.000 1.074 25 E CA -0.848 55.445 56.400 -0.177 0.000 0.917 25 E CB 0.733 30.390 29.700 -0.071 0.000 0.965 25 E HN 0.256 nan 8.360 nan 0.000 0.433 26 V N -0.844 118.847 119.914 -0.372 0.000 3.477 26 V HA 0.237 4.364 4.120 0.011 0.000 0.297 26 V C 0.156 176.056 176.094 -0.324 0.000 1.433 26 V CA 0.295 62.290 62.300 -0.508 0.000 1.052 26 V CB -0.025 31.628 31.823 -0.284 0.000 0.895 26 V HN 0.622 nan 8.190 nan 0.000 0.438 27 S N 0.913 116.553 115.700 -0.101 0.000 2.536 27 S HA 0.694 5.171 4.470 0.011 0.000 0.271 27 S C -1.485 173.232 174.600 0.195 0.000 1.134 27 S CA -0.434 57.838 58.200 0.120 0.000 0.897 27 S CB 2.382 65.606 63.200 0.041 0.000 1.094 27 S HN 0.465 nan 8.310 nan 0.000 0.473 28 N N 2.886 121.713 118.700 0.212 0.000 2.616 28 N HA 0.365 5.112 4.740 0.011 0.000 0.281 28 N C -2.366 173.181 175.510 0.060 0.000 1.145 28 N CA -1.529 51.599 53.050 0.131 0.000 0.919 28 N CB 2.018 40.608 38.487 0.171 0.000 1.509 28 N HN 0.440 nan 8.380 nan 0.000 0.537 29 P HA -0.085 nan 4.420 nan 0.000 0.222 29 P C 1.057 178.358 177.300 0.001 0.000 1.147 29 P CA 0.946 64.058 63.100 0.020 0.000 0.790 29 P CB 0.325 32.034 31.700 0.016 0.000 0.780 30 S N -1.375 114.321 115.700 -0.006 0.000 2.496 30 S HA -0.021 4.455 4.470 0.011 0.000 0.224 30 S C 1.058 175.624 174.600 -0.056 0.000 0.996 30 S CA -0.064 58.120 58.200 -0.026 0.000 0.927 30 S CB -0.541 62.647 63.200 -0.021 0.000 0.774 30 S HN 0.070 nan 8.310 nan 0.000 0.524 31 K N 2.678 123.039 120.400 -0.065 0.000 2.262 31 K HA 0.398 4.724 4.320 0.011 0.000 0.282 31 K C -2.850 173.680 176.600 -0.118 0.000 1.066 31 K CA -2.290 53.922 56.287 -0.124 0.000 0.901 31 K CB 0.594 32.980 32.500 -0.191 0.000 1.089 31 K HN 0.094 nan 8.250 nan 0.000 0.476 32 P HA 0.066 nan 4.420 nan 0.000 0.265 32 P C -0.636 176.759 177.300 0.158 0.000 1.193 32 P CA -0.147 62.889 63.100 -0.107 0.000 0.765 32 P CB 1.016 32.386 31.700 -0.550 0.000 0.823 33 G N 1.741 110.742 108.800 0.335 0.000 2.660 33 G HA2 0.801 4.768 3.960 0.011 0.000 0.294 33 G HA3 0.801 4.768 3.960 0.011 0.000 0.294 33 G C -1.225 173.850 174.900 0.292 0.000 1.369 33 G CA -0.847 44.456 45.100 0.338 0.000 0.912 33 G HN 0.697 nan 8.290 nan 0.000 0.479 34 R N -0.730 119.830 120.500 0.100 0.000 2.835 34 R HA 0.687 5.033 4.340 0.011 0.000 0.271 34 R C -1.680 174.580 176.300 -0.066 0.000 1.013 34 R CA -1.162 54.895 56.100 -0.072 0.000 0.876 34 R CB 1.349 31.406 30.300 -0.404 0.000 1.348 34 R HN 0.459 nan 8.270 nan 0.000 0.453 35 K N 1.588 121.934 120.400 -0.090 0.000 2.616 35 K HA 0.256 4.583 4.320 0.011 0.000 0.241 35 K C -1.048 175.501 176.600 -0.085 0.000 0.961 35 K CA -0.379 55.879 56.287 -0.048 0.000 0.942 35 K CB 1.653 34.150 32.500 -0.005 0.000 1.153 35 K HN 0.735 nan 8.250 nan 0.000 0.452 36 T N -0.643 113.847 114.554 -0.106 0.000 2.849 36 T HA 0.226 4.582 4.350 0.011 0.000 0.276 36 T C 1.551 176.227 174.700 -0.040 0.000 0.971 36 T CA 0.094 62.131 62.100 -0.106 0.000 0.949 36 T CB 0.922 69.700 68.868 -0.150 0.000 1.093 36 T HN 0.481 nan 8.240 nan 0.000 0.545 37 N N -0.054 118.626 118.700 -0.035 0.000 2.149 37 N HA -0.184 4.563 4.740 0.011 0.000 0.188 37 N C 2.035 177.563 175.510 0.030 0.000 1.019 37 N CA 1.975 55.025 53.050 -0.001 0.000 0.857 37 N CB -1.094 37.383 38.487 -0.015 0.000 0.997 37 N HN 0.821 nan 8.380 nan 0.000 0.426 38 Q N -0.583 119.216 119.800 -0.001 0.000 2.079 38 Q HA 0.114 4.461 4.340 0.011 0.000 0.200 38 Q C 2.233 178.288 176.000 0.092 0.000 0.974 38 Q CA 1.040 56.856 55.803 0.021 0.000 0.840 38 Q CB -0.078 28.642 28.738 -0.030 0.000 0.898 38 Q HN 0.640 nan 8.270 nan 0.000 0.430 39 L N 0.467 121.722 121.223 0.055 0.000 2.093 39 L HA -0.210 4.137 4.340 0.011 0.000 0.208 39 L C 2.637 179.576 176.870 0.114 0.000 1.085 39 L CA 1.063 55.958 54.840 0.091 0.000 0.755 39 L CB -0.326 41.780 42.059 0.078 0.000 0.904 39 L HN 0.314 nan 8.230 nan 0.000 0.435 40 Q N -0.529 119.325 119.800 0.089 0.000 2.096 40 Q HA -0.291 4.056 4.340 0.011 0.000 0.204 40 Q C 2.269 178.335 176.000 0.110 0.000 0.982 40 Q CA 1.996 57.849 55.803 0.083 0.000 0.850 40 Q CB -0.270 28.504 28.738 0.060 0.000 0.901 40 Q HN 0.514 nan 8.270 nan 0.000 0.422 41 Y N 0.187 120.498 120.300 0.018 0.000 2.181 41 Y HA -0.261 4.296 4.550 0.011 0.000 0.288 41 Y C 2.043 177.968 175.900 0.042 0.000 1.146 41 Y CA 1.708 59.819 58.100 0.018 0.000 1.164 41 Y CB -0.015 38.444 38.460 -0.002 0.000 0.982 41 Y HN 0.185 nan 8.280 nan 0.000 0.515 42 M N 0.205 119.930 119.600 0.209 0.000 2.149 42 M HA -0.263 4.224 4.480 0.011 0.000 0.261 42 M C 2.234 178.609 176.300 0.124 0.000 1.064 42 M CA 1.803 57.206 55.300 0.171 0.000 1.102 42 M CB -1.312 31.416 32.600 0.213 0.000 1.369 42 M HN 0.491 nan 8.290 nan 0.000 0.408 43 Q N 0.054 119.915 119.800 0.101 0.000 2.008 43 Q HA -0.157 4.190 4.340 0.011 0.000 0.196 43 Q C 1.877 177.883 176.000 0.011 0.000 0.973 43 Q CA 1.585 57.435 55.803 0.079 0.000 0.826 43 Q CB 0.001 28.779 28.738 0.066 0.000 0.894 43 Q HN 0.440 nan 8.270 nan 0.000 0.439 44 N N -0.978 117.705 118.700 -0.030 0.000 2.331 44 N HA -0.090 4.657 4.740 0.011 0.000 0.180 44 N C 1.242 176.682 175.510 -0.117 0.000 1.019 44 N CA 1.160 54.175 53.050 -0.059 0.000 0.881 44 N CB 0.382 38.843 38.487 -0.042 0.000 0.972 44 N HN 0.133 nan 8.380 nan 0.000 0.435 45 V N -1.342 118.420 119.914 -0.253 0.000 2.721 45 V HA 0.077 4.204 4.120 0.011 0.000 0.236 45 V C 2.048 177.994 176.094 -0.246 0.000 1.116 45 V CA 0.538 62.614 62.300 -0.373 0.000 1.148 45 V CB -0.186 31.096 31.823 -0.901 0.000 0.886 45 V HN 0.014 nan 8.190 nan 0.000 0.490 46 V N 0.227 119.997 119.914 -0.240 0.000 2.255 46 V HA -0.166 3.961 4.120 0.011 0.000 0.243 46 V C 2.413 178.565 176.094 0.097 0.000 1.038 46 V CA 2.014 64.275 62.300 -0.065 0.000 1.008 46 V CB -0.449 31.368 31.823 -0.009 0.000 0.645 46 V HN 0.357 nan 8.190 nan 0.000 0.449 47 V N -0.047 119.994 119.914 0.212 0.000 2.358 47 V HA -0.263 3.864 4.120 0.011 0.000 0.246 47 V C 2.419 178.702 176.094 0.313 0.000 1.047 47 V CA 2.264 64.790 62.300 0.378 0.000 1.035 47 V CB -0.717 31.334 31.823 0.379 0.000 0.658 47 V HN 0.521 nan 8.190 nan 0.000 0.452 48 K N -0.195 120.301 120.400 0.160 0.000 2.097 48 K HA -0.184 4.142 4.320 0.011 0.000 0.206 48 K C 2.208 178.929 176.600 0.202 0.000 1.049 48 K CA 1.924 58.292 56.287 0.135 0.000 0.933 48 K CB -0.241 32.274 32.500 0.026 0.000 0.717 48 K HN 0.509 nan 8.250 nan 0.000 0.442 49 T N 1.699 116.339 114.554 0.145 0.000 2.737 49 T HA -0.097 4.260 4.350 0.011 0.000 0.265 49 T C 1.767 176.605 174.700 0.231 0.000 1.038 49 T CA 1.202 63.392 62.100 0.149 0.000 1.144 49 T CB -0.103 68.810 68.868 0.074 0.000 0.866 49 T HN 0.156 nan 8.240 nan 0.000 0.434 50 L N -0.349 121.022 121.223 0.246 0.000 2.141 50 L HA -0.041 4.306 4.340 0.011 0.000 0.209 50 L C 2.532 179.630 176.870 0.380 0.000 1.094 50 L CA 1.007 56.001 54.840 0.258 0.000 0.763 50 L CB -0.415 41.790 42.059 0.244 0.000 0.908 50 L HN 0.443 nan 8.230 nan 0.000 0.437 51 W N 1.812 123.282 121.300 0.283 0.000 2.363 51 W HA -0.147 4.518 4.660 0.010 0.000 0.296 51 W C 0.901 177.652 176.519 0.387 0.000 1.212 51 W CA 1.153 58.730 57.345 0.386 0.000 1.260 51 W CB 0.151 29.744 29.460 0.223 0.000 1.131 51 W HN 0.042 nan 8.180 nan 0.000 0.530 52 K N 0.690 121.396 120.400 0.511 0.000 2.758 52 K HA 0.038 4.365 4.320 0.011 0.000 0.250 52 K C -0.431 176.351 176.600 0.303 0.000 1.268 52 K CA 0.093 56.603 56.287 0.372 0.000 1.228 52 K CB -0.326 32.333 32.500 0.265 0.000 1.715 52 K HN -0.082 nan 8.250 nan 0.000 0.334 53 H N 1.127 120.318 119.070 0.203 0.000 2.954 53 H HA 0.008 4.571 4.556 0.012 0.000 0.361 53 H C 0.522 175.923 175.328 0.122 0.000 1.122 53 H CA -0.331 55.786 56.048 0.115 0.000 1.217 53 H CB 1.609 31.436 29.762 0.108 0.000 1.776 53 H HN 0.375 nan 8.280 nan 0.000 0.533 54 Q N 2.566 122.321 119.800 -0.075 0.000 2.297 54 Q HA -0.084 4.263 4.340 0.011 0.000 0.208 54 Q C 0.013 176.314 176.000 0.501 0.000 0.981 54 Q CA 1.542 57.416 55.803 0.118 0.000 0.876 54 Q CB 0.000 28.665 28.738 -0.123 0.000 0.921 54 Q HN 0.289 nan 8.270 nan 0.000 0.446 55 F N 0.111 120.365 119.950 0.507 0.000 2.727 55 F HA 0.457 4.991 4.527 0.011 0.000 0.302 55 F C 1.867 177.663 175.800 -0.006 0.000 1.097 55 F CA -0.682 57.457 58.000 0.231 0.000 1.330 55 F CB -0.127 39.016 39.000 0.239 0.000 1.084 55 F HN 0.194 nan 8.300 nan 0.000 0.578 56 A N 0.719 123.651 122.820 0.187 0.000 2.067 56 A HA -0.082 4.245 4.320 0.011 0.000 0.217 56 A C 2.042 179.231 177.584 -0.659 0.000 1.156 56 A CA 0.685 52.664 52.037 -0.096 0.000 0.683 56 A CB -1.109 17.871 19.000 -0.034 0.000 0.808 56 A HN 0.582 nan 8.150 nan 0.000 0.455 57 W N 0.454 121.325 121.300 -0.715 0.000 2.342 57 W HA -0.093 4.574 4.660 0.012 0.000 0.297 57 W C -1.624 174.480 176.519 -0.690 0.000 1.213 57 W CA 1.442 58.179 57.345 -1.014 0.000 1.251 57 W CB -2.310 26.901 29.460 -0.415 0.000 1.136 57 W HN 0.277 nan 8.180 nan 0.000 0.526 58 P HA -0.098 nan 4.420 nan 0.000 0.230 58 P C 0.741 177.427 177.300 -1.023 0.000 1.158 58 P CA 1.414 63.808 63.100 -1.176 0.000 0.769 58 P CB -0.594 30.095 31.700 -1.686 0.000 0.807 59 F N -4.343 115.320 119.950 -0.477 0.000 2.678 59 F HA 0.246 4.780 4.527 0.012 0.000 0.305 59 F C 1.678 177.342 175.800 -0.225 0.000 1.090 59 F CA -0.278 57.528 58.000 -0.324 0.000 1.272 59 F CB -0.794 38.029 39.000 -0.295 0.000 1.060 59 F HN -0.066 nan 8.300 nan 0.000 0.576 60 Y N 0.821 121.000 120.300 -0.203 0.000 2.439 60 Y HA -0.060 4.496 4.550 0.010 0.000 0.292 60 Y C 1.309 177.178 175.900 -0.051 0.000 1.130 60 Y CA -0.058 57.858 58.100 -0.306 0.000 1.254 60 Y CB 0.174 38.427 38.460 -0.345 0.000 1.000 60 Y HN 0.074 nan 8.280 nan 0.000 0.554 61 Q N -0.336 119.521 119.800 0.095 0.000 2.501 61 Q HA 0.408 4.755 4.340 0.011 0.000 0.288 61 Q C -3.330 172.667 176.000 -0.005 0.000 1.051 61 Q CA -2.847 52.996 55.803 0.067 0.000 0.788 61 Q CB 1.417 30.199 28.738 0.074 0.000 1.469 61 Q HN -0.183 nan 8.270 nan 0.000 0.416 62 P HA 0.018 nan 4.420 nan 0.000 0.266 62 P C -0.232 177.021 177.300 -0.079 0.000 1.193 62 P CA -0.218 62.871 63.100 -0.019 0.000 0.770 62 P CB 0.367 32.075 31.700 0.013 0.000 0.836 63 V N 3.053 122.879 119.914 -0.147 0.000 2.644 63 V HA -0.099 4.028 4.120 0.011 0.000 0.305 63 V C 0.893 176.851 176.094 -0.228 0.000 1.053 63 V CA 0.921 63.020 62.300 -0.334 0.000 1.186 63 V CB -0.230 31.151 31.823 -0.737 0.000 0.895 63 V HN 0.563 nan 8.190 nan 0.000 0.490 64 D N 4.266 124.535 120.400 -0.218 0.000 2.485 64 D HA 0.448 5.095 4.640 0.011 0.000 0.221 64 D C 0.778 176.985 176.300 -0.155 0.000 1.112 64 D CA 0.095 54.027 54.000 -0.113 0.000 0.911 64 D CB 1.445 42.201 40.800 -0.072 0.000 1.019 64 D HN 0.568 nan 8.370 nan 0.000 0.516 65 A N 4.629 127.377 122.820 -0.120 0.000 1.969 65 A HA -0.118 4.209 4.320 0.011 0.000 0.218 65 A C 2.002 179.558 177.584 -0.047 0.000 1.169 65 A CA 0.686 52.635 52.037 -0.147 0.000 0.635 65 A CB -0.198 18.762 19.000 -0.067 0.000 0.810 65 A HN 0.616 nan 8.150 nan 0.000 0.445 66 I N -0.096 120.472 120.570 -0.003 0.000 2.233 66 I HA -0.156 4.021 4.170 0.011 0.000 0.243 66 I C 2.324 178.434 176.117 -0.012 0.000 1.093 66 I CA 1.672 62.974 61.300 0.004 0.000 1.380 66 I CB -1.202 36.807 38.000 0.015 0.000 1.067 66 I HN 0.416 nan 8.210 nan 0.000 0.413 67 K N 1.206 121.592 120.400 -0.024 0.000 2.063 67 K HA -0.144 4.183 4.320 0.011 0.000 0.208 67 K C 1.989 178.571 176.600 -0.030 0.000 1.048 67 K CA 1.371 57.644 56.287 -0.024 0.000 0.928 67 K CB -0.098 32.387 32.500 -0.027 0.000 0.713 67 K HN 0.255 nan 8.250 nan 0.000 0.442 68 L N 0.789 121.978 121.223 -0.057 0.000 2.599 68 L HA 0.001 4.347 4.340 0.011 0.000 0.230 68 L C 0.319 177.174 176.870 -0.025 0.000 1.141 68 L CA -0.118 54.688 54.840 -0.057 0.000 0.877 68 L CB -0.542 41.446 42.059 -0.118 0.000 1.009 68 L HN 0.372 nan 8.230 nan 0.000 0.447 69 N N 1.301 119.992 118.700 -0.014 0.000 2.708 69 N HA -0.207 4.539 4.740 0.011 0.000 0.255 69 N C -0.826 174.702 175.510 0.031 0.000 1.046 69 N CA 0.541 53.597 53.050 0.010 0.000 0.715 69 N CB -1.180 37.315 38.487 0.014 0.000 0.895 69 N HN 0.316 nan 8.380 nan 0.000 0.545 70 L N 0.673 121.911 121.223 0.025 0.000 2.445 70 L HA 0.360 4.706 4.340 0.011 0.000 0.252 70 L C -1.359 175.561 176.870 0.082 0.000 1.105 70 L CA -1.720 53.165 54.840 0.075 0.000 0.943 70 L CB 1.330 43.401 42.059 0.020 0.000 1.277 70 L HN -0.009 nan 8.230 nan 0.000 0.465 71 P HA -0.169 nan 4.420 nan 0.000 0.219 71 P C 0.816 178.174 177.300 0.098 0.000 1.146 71 P CA 1.137 64.287 63.100 0.083 0.000 0.808 71 P CB 0.143 31.882 31.700 0.066 0.000 0.779 72 D N -2.538 117.937 120.400 0.124 0.000 2.339 72 D HA -0.120 4.527 4.640 0.011 0.000 0.217 72 D C 1.718 178.075 176.300 0.096 0.000 1.050 72 D CA -0.106 53.969 54.000 0.124 0.000 0.856 72 D CB -1.179 39.709 40.800 0.146 0.000 0.922 72 D HN 0.153 nan 8.370 nan 0.000 0.518 73 Y N 1.726 121.956 120.300 -0.116 0.000 2.097 73 Y HA -0.266 4.291 4.550 0.011 0.000 0.282 73 Y C 1.879 177.569 175.900 -0.349 0.000 1.152 73 Y CA 2.000 59.827 58.100 -0.454 0.000 1.136 73 Y CB -0.262 37.727 38.460 -0.785 0.000 0.975 73 Y HN 0.101 nan 8.280 nan 0.000 0.498 74 H N -0.116 118.922 119.070 -0.054 0.000 2.547 74 H HA 0.064 4.626 4.556 0.010 0.000 0.266 74 H C 1.680 176.956 175.328 -0.086 0.000 0.988 74 H CA 0.816 56.811 56.048 -0.088 0.000 1.147 74 H CB 0.181 29.958 29.762 0.025 0.000 1.365 74 H HN 0.486 nan 8.280 nan 0.000 0.589 75 K N 0.156 120.570 120.400 0.023 0.000 2.137 75 K HA 0.058 4.384 4.320 0.011 0.000 0.202 75 K C 1.938 178.521 176.600 -0.028 0.000 1.052 75 K CA 0.649 56.943 56.287 0.012 0.000 0.961 75 K CB 0.573 33.092 32.500 0.031 0.000 0.741 75 K HN 0.158 nan 8.250 nan 0.000 0.452 76 I N 0.851 121.378 120.570 -0.073 0.000 2.429 76 I HA -0.063 4.113 4.170 0.011 0.000 0.247 76 I C 0.552 176.585 176.117 -0.141 0.000 1.099 76 I CA 0.324 61.584 61.300 -0.066 0.000 1.422 76 I CB 0.240 38.255 38.000 0.024 0.000 1.112 76 I HN 0.002 nan 8.210 nan 0.000 0.430 77 I N 2.423 122.793 120.570 -0.334 0.000 2.291 77 I HA 0.072 4.249 4.170 0.011 0.000 0.292 77 I C 0.867 176.882 176.117 -0.170 0.000 1.064 77 I CA 0.496 61.589 61.300 -0.345 0.000 1.269 77 I CB 0.727 38.276 38.000 -0.752 0.000 1.418 77 I HN 0.224 nan 8.210 nan 0.000 0.485 78 K N 3.659 124.011 120.400 -0.080 0.000 2.354 78 K HA 0.154 4.480 4.320 0.011 0.000 0.194 78 K C 0.064 176.658 176.600 -0.008 0.000 1.038 78 K CA 0.219 56.490 56.287 -0.027 0.000 1.052 78 K CB 0.432 32.922 32.500 -0.018 0.000 0.861 78 K HN 0.341 nan 8.250 nan 0.000 0.535 79 N N 2.283 120.975 118.700 -0.013 0.000 3.012 79 N HA 0.169 4.915 4.740 0.011 0.000 0.270 79 N C -2.768 172.743 175.510 0.003 0.000 1.469 79 N CA -1.691 51.359 53.050 0.000 0.000 0.928 79 N CB 0.935 39.423 38.487 0.002 0.000 1.219 79 N HN 0.059 nan 8.380 nan 0.000 0.492 80 P HA 0.204 nan 4.420 nan 0.000 0.271 80 P C -0.402 176.906 177.300 0.012 0.000 1.218 80 P CA -0.389 62.744 63.100 0.055 0.000 0.780 80 P CB 1.099 32.875 31.700 0.128 0.000 0.901 81 M N 2.359 121.955 119.600 -0.007 0.000 2.471 81 M HA 0.368 4.855 4.480 0.011 0.000 0.284 81 M C -2.100 174.154 176.300 -0.077 0.000 1.203 81 M CA -0.412 54.851 55.300 -0.061 0.000 0.915 81 M CB 2.135 34.672 32.600 -0.106 0.000 1.734 81 M HN 0.506 nan 8.290 nan 0.000 0.485 82 D N 3.520 123.865 120.400 -0.092 0.000 2.583 82 D HA 0.322 4.969 4.640 0.011 0.000 0.248 82 D C -0.052 176.191 176.300 -0.096 0.000 1.209 82 D CA -0.540 53.422 54.000 -0.063 0.000 0.848 82 D CB 1.085 41.883 40.800 -0.003 0.000 1.431 82 D HN 0.745 nan 8.370 nan 0.000 0.436 83 M N 0.351 119.932 119.600 -0.032 0.000 2.296 83 M HA 0.009 4.496 4.480 0.011 0.000 0.265 83 M C 2.000 178.470 176.300 0.283 0.000 1.064 83 M CA 1.708 57.037 55.300 0.049 0.000 1.109 83 M CB -0.339 32.381 32.600 0.200 0.000 1.396 83 M HN 0.703 nan 8.290 nan 0.000 0.430 84 G N 0.039 109.015 108.800 0.294 0.000 2.418 84 G HA2 -0.182 3.784 3.960 0.011 0.000 0.217 84 G HA3 -0.182 3.784 3.960 0.011 0.000 0.217 84 G C 1.457 176.436 174.900 0.132 0.000 1.158 84 G CA 1.377 46.680 45.100 0.339 0.000 0.771 84 G HN 0.345 nan 8.290 nan 0.000 0.545 85 T N 1.331 115.910 114.554 0.041 0.000 2.746 85 T HA -0.042 4.314 4.350 0.011 0.000 0.267 85 T C 2.390 177.049 174.700 -0.068 0.000 1.039 85 T CA 0.953 63.026 62.100 -0.044 0.000 1.142 85 T CB -0.151 68.673 68.868 -0.073 0.000 0.866 85 T HN 0.252 nan 8.240 nan 0.000 0.444 86 I N 0.889 121.429 120.570 -0.050 0.000 2.179 86 I HA -0.203 3.973 4.170 0.011 0.000 0.242 86 I C 2.623 178.771 176.117 0.052 0.000 1.088 86 I CA 1.371 62.662 61.300 -0.015 0.000 1.357 86 I CB -0.334 37.549 38.000 -0.194 0.000 1.051 86 I HN 0.195 nan 8.210 nan 0.000 0.409 87 K N 1.514 121.954 120.400 0.067 0.000 2.032 87 K HA -0.229 4.097 4.320 0.011 0.000 0.209 87 K C 2.119 178.699 176.600 -0.033 0.000 1.048 87 K CA 1.653 57.950 56.287 0.017 0.000 0.927 87 K CB 0.011 32.464 32.500 -0.078 0.000 0.712 87 K HN 0.206 nan 8.250 nan 0.000 0.441 88 K N 0.087 120.456 120.400 -0.051 0.000 2.097 88 K HA -0.116 4.211 4.320 0.011 0.000 0.206 88 K C 2.295 178.821 176.600 -0.123 0.000 1.049 88 K CA 1.371 57.608 56.287 -0.084 0.000 0.933 88 K CB -0.078 32.369 32.500 -0.088 0.000 0.717 88 K HN 0.145 nan 8.250 nan 0.000 0.442 89 R N 0.764 121.144 120.500 -0.200 0.000 2.091 89 R HA -0.105 4.242 4.340 0.011 0.000 0.238 89 R C 2.343 178.525 176.300 -0.196 0.000 1.136 89 R CA 1.272 57.160 56.100 -0.353 0.000 0.959 89 R CB -0.413 29.451 30.300 -0.727 0.000 0.856 89 R HN 0.144 nan 8.270 nan 0.000 0.437 90 L N 0.488 121.696 121.223 -0.024 0.000 2.056 90 L HA -0.163 4.184 4.340 0.011 0.000 0.207 90 L C 2.182 179.076 176.870 0.041 0.000 1.078 90 L CA 1.406 56.309 54.840 0.106 0.000 0.749 90 L CB -0.348 41.815 42.059 0.173 0.000 0.901 90 L HN 0.203 nan 8.230 nan 0.000 0.433 91 E N 0.005 120.202 120.200 -0.004 0.000 2.153 91 E HA -0.187 4.169 4.350 0.011 0.000 0.194 91 E C 1.359 177.955 176.600 -0.007 0.000 0.988 91 E CA 0.958 57.347 56.400 -0.017 0.000 0.811 91 E CB -0.061 29.612 29.700 -0.046 0.000 0.746 91 E HN 0.434 nan 8.360 nan 0.000 0.466 92 N N 0.670 119.366 118.700 -0.007 0.000 2.336 92 N HA -0.016 4.730 4.740 0.011 0.000 0.189 92 N C -0.433 175.107 175.510 0.051 0.000 1.113 92 N CA 0.155 53.214 53.050 0.016 0.000 0.858 92 N CB 0.256 38.749 38.487 0.009 0.000 0.970 92 N HN 0.023 nan 8.380 nan 0.000 0.471 93 N N -0.059 118.674 118.700 0.055 0.000 2.725 93 N HA -0.259 4.488 4.740 0.011 0.000 0.251 93 N C 0.283 175.854 175.510 0.102 0.000 1.031 93 N CA 0.301 53.398 53.050 0.079 0.000 0.720 93 N CB -1.747 36.778 38.487 0.062 0.000 0.930 93 N HN 0.464 nan 8.380 nan 0.000 0.543 94 Y N -0.266 119.983 120.300 -0.086 0.000 2.337 94 Y HA 0.030 4.589 4.550 0.014 0.000 0.293 94 Y C 0.376 176.267 175.900 -0.015 0.000 1.123 94 Y CA 0.998 59.026 58.100 -0.121 0.000 1.201 94 Y CB 0.173 38.448 38.460 -0.307 0.000 1.011 94 Y HN 0.195 nan 8.280 nan 0.000 0.545 95 Y N -0.745 119.646 120.300 0.151 0.000 2.301 95 Y HA -0.025 4.531 4.550 0.010 0.000 0.328 95 Y C 1.184 177.167 175.900 0.139 0.000 1.242 95 Y CA -0.767 57.397 58.100 0.106 0.000 1.323 95 Y CB 0.171 38.726 38.460 0.158 0.000 1.266 95 Y HN 0.230 nan 8.280 nan 0.000 0.527 96 W N 0.356 121.732 121.300 0.127 0.000 2.683 96 W HA 0.129 4.793 4.660 0.008 0.000 0.267 96 W C -0.118 176.442 176.519 0.068 0.000 1.243 96 W CA 1.026 58.410 57.345 0.064 0.000 1.380 96 W CB 0.676 30.145 29.460 0.016 0.000 1.063 96 W HN 0.450 nan 8.180 nan 0.000 0.599 97 S N -0.579 115.229 115.700 0.180 0.000 2.526 97 S HA 0.535 5.012 4.470 0.011 0.000 0.293 97 S C 0.601 175.190 174.600 -0.019 0.000 1.092 97 S CA 0.088 58.322 58.200 0.056 0.000 0.980 97 S CB 1.734 65.007 63.200 0.122 0.000 1.048 97 S HN 0.114 nan 8.310 nan 0.000 0.483 98 A N 3.087 125.886 122.820 -0.035 0.000 2.070 98 A HA 0.009 4.336 4.320 0.011 0.000 0.220 98 A C 2.084 179.637 177.584 -0.050 0.000 1.159 98 A CA 2.095 54.102 52.037 -0.051 0.000 0.656 98 A CB -0.998 18.002 19.000 -0.000 0.000 0.800 98 A HN 0.826 nan 8.150 nan 0.000 0.453 99 S N -0.144 115.549 115.700 -0.012 0.000 2.419 99 S HA -0.176 4.301 4.470 0.011 0.000 0.233 99 S C 1.696 176.295 174.600 -0.002 0.000 1.016 99 S CA 1.540 59.752 58.200 0.019 0.000 0.974 99 S CB -0.240 62.985 63.200 0.042 0.000 0.786 99 S HN 0.766 nan 8.310 nan 0.000 0.492 100 E N -0.000 120.156 120.200 -0.073 0.000 2.106 100 E HA -0.123 4.233 4.350 0.011 0.000 0.192 100 E C 2.289 178.707 176.600 -0.304 0.000 0.984 100 E CA 0.961 57.303 56.400 -0.097 0.000 0.806 100 E CB -0.229 29.483 29.700 0.021 0.000 0.750 100 E HN 0.541 nan 8.360 nan 0.000 0.458 101 C N 0.662 119.580 119.300 -0.637 0.000 2.446 101 C HA -0.085 4.382 4.460 0.011 0.000 0.277 101 C C 2.583 177.636 174.990 0.105 0.000 1.275 101 C CA 0.664 59.409 59.018 -0.456 0.000 1.727 101 C CB -0.677 26.850 27.740 -0.356 0.000 2.010 101 C HN 0.413 nan 8.230 nan 0.000 0.486 102 M N 0.216 119.927 119.600 0.186 0.000 2.117 102 M HA -0.210 4.277 4.480 0.011 0.000 0.262 102 M C 2.394 178.858 176.300 0.272 0.000 1.065 102 M CA 2.141 57.682 55.300 0.401 0.000 1.114 102 M CB -0.765 32.028 32.600 0.322 0.000 1.361 102 M HN 0.573 nan 8.290 nan 0.000 0.408 103 Q N 0.829 120.714 119.800 0.142 0.000 2.061 103 Q HA -0.245 4.101 4.340 0.011 0.000 0.204 103 Q C 1.285 177.323 176.000 0.062 0.000 0.984 103 Q CA 2.023 57.889 55.803 0.104 0.000 0.846 103 Q CB -0.032 28.759 28.738 0.088 0.000 0.902 103 Q HN 0.445 nan 8.270 nan 0.000 0.421 104 D N -0.332 120.090 120.400 0.036 0.000 2.117 104 D HA -0.137 4.509 4.640 0.011 0.000 0.197 104 D C 1.679 177.841 176.300 -0.230 0.000 0.987 104 D CA 0.958 54.919 54.000 -0.064 0.000 0.829 104 D CB -0.412 40.368 40.800 -0.033 0.000 0.961 104 D HN 0.251 nan 8.370 nan 0.000 0.460 105 F N 1.415 121.227 119.950 -0.230 0.000 2.126 105 F HA -0.133 4.399 4.527 0.009 0.000 0.299 105 F C 2.266 177.723 175.800 -0.571 0.000 1.096 105 F CA 0.926 58.569 58.000 -0.594 0.000 1.255 105 F CB -0.401 38.065 39.000 -0.890 0.000 0.997 105 F HN -0.049 nan 8.300 nan 0.000 0.479 106 N N -0.508 118.174 118.700 -0.031 0.000 2.188 106 N HA -0.122 4.624 4.740 0.011 0.000 0.184 106 N C 1.833 177.345 175.510 0.004 0.000 1.018 106 N CA 1.744 54.843 53.050 0.082 0.000 0.858 106 N CB -0.731 37.855 38.487 0.165 0.000 0.989 106 N HN 0.230 nan 8.380 nan 0.000 0.426 107 T N 1.666 116.191 114.554 -0.049 0.000 2.746 107 T HA -0.111 4.246 4.350 0.011 0.000 0.267 107 T C 1.946 176.570 174.700 -0.125 0.000 1.039 107 T CA 0.915 62.981 62.100 -0.057 0.000 1.142 107 T CB -0.098 68.743 68.868 -0.045 0.000 0.866 107 T HN 0.239 nan 8.240 nan 0.000 0.444 108 M N 0.063 119.507 119.600 -0.261 0.000 2.080 108 M HA -0.110 4.377 4.480 0.011 0.000 0.260 108 M C 1.675 177.764 176.300 -0.351 0.000 1.068 108 M CA 1.894 56.990 55.300 -0.339 0.000 1.109 108 M CB -0.240 32.020 32.600 -0.566 0.000 1.342 108 M HN 0.192 nan 8.290 nan 0.000 0.405 109 F N 0.124 119.898 119.950 -0.293 0.000 2.113 109 F HA -0.127 4.405 4.527 0.009 0.000 0.297 109 F C 2.576 177.981 175.800 -0.659 0.000 1.103 109 F CA 1.686 59.356 58.000 -0.549 0.000 1.248 109 F CB -1.565 37.187 39.000 -0.412 0.000 0.999 109 F HN 0.145 nan 8.300 nan 0.000 0.475 110 T N 0.163 114.664 114.554 -0.088 0.000 2.720 110 T HA -0.182 4.175 4.350 0.011 0.000 0.268 110 T C 1.811 176.506 174.700 -0.008 0.000 1.037 110 T CA 1.529 63.636 62.100 0.013 0.000 1.144 110 T CB -0.374 68.539 68.868 0.076 0.000 0.864 110 T HN 0.139 nan 8.240 nan 0.000 0.444 111 N N 0.672 119.353 118.700 -0.033 0.000 2.104 111 N HA -0.095 4.651 4.740 0.011 0.000 0.190 111 N C 2.134 177.688 175.510 0.073 0.000 1.024 111 N CA 0.876 53.936 53.050 0.017 0.000 0.853 111 N CB -1.004 37.494 38.487 0.018 0.000 1.008 111 N HN 0.403 nan 8.380 nan 0.000 0.424 112 C N 0.517 119.811 119.300 -0.009 0.000 2.432 112 C HA -0.117 4.350 4.460 0.011 0.000 0.277 112 C C 2.343 177.424 174.990 0.153 0.000 1.249 112 C CA 0.490 59.541 59.018 0.055 0.000 1.725 112 C CB -1.353 26.366 27.740 -0.036 0.000 2.028 112 C HN 0.397 nan 8.230 nan 0.000 0.477 113 Y N 0.869 121.253 120.300 0.140 0.000 2.373 113 Y HA 0.086 4.642 4.550 0.010 0.000 0.293 113 Y C 2.268 178.212 175.900 0.074 0.000 1.129 113 Y CA 0.782 58.936 58.100 0.091 0.000 1.226 113 Y CB -0.950 37.552 38.460 0.070 0.000 1.000 113 Y HN 0.323 nan 8.280 nan 0.000 0.549 114 I N -1.603 119.096 120.570 0.216 0.000 2.202 114 I HA -0.326 3.851 4.170 0.011 0.000 0.242 114 I C 2.237 178.427 176.117 0.121 0.000 1.091 114 I CA 1.551 62.934 61.300 0.138 0.000 1.368 114 I CB -0.395 37.666 38.000 0.101 0.000 1.058 114 I HN 0.110 nan 8.210 nan 0.000 0.410 115 Y N 1.532 121.868 120.300 0.059 0.000 2.243 115 Y HA 0.034 4.590 4.550 0.010 0.000 0.293 115 Y C 1.275 177.217 175.900 0.069 0.000 1.124 115 Y CA 0.824 58.956 58.100 0.053 0.000 1.159 115 Y CB 0.082 38.607 38.460 0.109 0.000 1.008 115 Y HN 0.116 nan 8.280 nan 0.000 0.527 116 N N 1.131 119.903 118.700 0.120 0.000 2.482 116 N HA 0.146 4.893 4.740 0.011 0.000 0.279 116 N C -0.893 174.623 175.510 0.010 0.000 1.182 116 N CA -0.481 52.602 53.050 0.055 0.000 0.969 116 N CB 0.965 39.551 38.487 0.166 0.000 1.201 116 N HN 0.122 nan 8.380 nan 0.000 0.523 117 K N 1.130 121.520 120.400 -0.016 0.000 2.295 117 K HA 0.116 4.442 4.320 0.011 0.000 0.270 117 K C -1.481 175.125 176.600 0.011 0.000 1.011 117 K CA -1.260 55.018 56.287 -0.015 0.000 0.953 117 K CB 0.501 32.986 32.500 -0.026 0.000 0.956 117 K HN 0.261 nan 8.250 nan 0.000 0.477 118 P HA -0.184 nan 4.420 nan 0.000 0.218 118 P C 0.883 178.176 177.300 -0.011 0.000 1.146 118 P CA 1.335 64.427 63.100 -0.012 0.000 0.813 118 P CB 0.076 31.756 31.700 -0.034 0.000 0.778 119 T N -6.014 108.534 114.554 -0.009 0.000 3.081 119 T HA 0.075 4.432 4.350 0.011 0.000 0.250 119 T C 0.515 175.210 174.700 -0.008 0.000 1.100 119 T CA -0.262 61.832 62.100 -0.011 0.000 1.038 119 T CB -0.579 68.282 68.868 -0.012 0.000 0.962 119 T HN -0.080 nan 8.240 nan 0.000 0.516 120 D N 2.918 123.319 120.400 0.000 0.000 2.443 120 D HA 0.094 4.741 4.640 0.011 0.000 0.239 120 D C 0.778 177.066 176.300 -0.020 0.000 1.136 120 D CA -0.215 53.783 54.000 -0.003 0.000 0.879 120 D CB 0.742 41.551 40.800 0.015 0.000 1.195 120 D HN 0.083 nan 8.370 nan 0.000 0.443 121 D N 1.264 121.638 120.400 -0.044 0.000 2.149 121 D HA -0.195 4.451 4.640 0.011 0.000 0.194 121 D C 1.904 178.125 176.300 -0.131 0.000 1.001 121 D CA 0.773 54.717 54.000 -0.095 0.000 0.849 121 D CB -0.009 40.738 40.800 -0.090 0.000 0.939 121 D HN 0.352 nan 8.370 nan 0.000 0.449 122 I N 0.300 120.810 120.570 -0.101 0.000 2.361 122 I HA -0.203 3.974 4.170 0.011 0.000 0.251 122 I C 2.125 178.272 176.117 0.051 0.000 1.133 122 I CA 0.810 62.050 61.300 -0.100 0.000 1.413 122 I CB 0.039 37.962 38.000 -0.127 0.000 1.073 122 I HN -0.171 nan 8.210 nan 0.000 0.424 123 V N -0.124 119.839 119.914 0.082 0.000 2.379 123 V HA -0.226 3.901 4.120 0.011 0.000 0.245 123 V C 2.373 178.543 176.094 0.126 0.000 1.044 123 V CA 1.320 63.736 62.300 0.193 0.000 1.036 123 V CB -0.564 31.360 31.823 0.169 0.000 0.664 123 V HN 0.300 nan 8.190 nan 0.000 0.453 124 L N -0.951 120.280 121.223 0.013 0.000 2.046 124 L HA -0.172 4.175 4.340 0.011 0.000 0.208 124 L C 2.349 179.184 176.870 -0.058 0.000 1.077 124 L CA 2.027 56.849 54.840 -0.030 0.000 0.747 124 L CB -0.846 41.170 42.059 -0.072 0.000 0.896 124 L HN 0.263 nan 8.230 nan 0.000 0.432 125 M N -1.381 118.119 119.600 -0.167 0.000 2.086 125 M HA -0.196 4.291 4.480 0.011 0.000 0.261 125 M C 2.415 178.763 176.300 0.080 0.000 1.067 125 M CA 1.880 57.074 55.300 -0.177 0.000 1.116 125 M CB -0.591 31.841 32.600 -0.280 0.000 1.348 125 M HN 0.288 nan 8.290 nan 0.000 0.407 126 A N 0.049 122.954 122.820 0.142 0.000 1.908 126 A HA -0.234 4.093 4.320 0.011 0.000 0.218 126 A C 2.009 179.585 177.584 -0.013 0.000 1.181 126 A CA 1.758 53.833 52.037 0.064 0.000 0.627 126 A CB -0.777 18.330 19.000 0.179 0.000 0.818 126 A HN 0.584 nan 8.150 nan 0.000 0.445 127 Q N -0.779 119.068 119.800 0.078 0.000 2.124 127 Q HA -0.074 4.273 4.340 0.011 0.000 0.202 127 Q C 2.415 178.384 176.000 -0.052 0.000 0.977 127 Q CA 1.283 57.079 55.803 -0.011 0.000 0.850 127 Q CB -0.380 28.348 28.738 -0.017 0.000 0.901 127 Q HN 0.702 nan 8.270 nan 0.000 0.429 128 A N 0.825 123.667 122.820 0.035 0.000 1.902 128 A HA -0.157 4.170 4.320 0.011 0.000 0.217 128 A C 2.041 179.596 177.584 -0.049 0.000 1.181 128 A CA 1.109 53.194 52.037 0.079 0.000 0.623 128 A CB -0.632 18.563 19.000 0.326 0.000 0.818 128 A HN 0.285 nan 8.150 nan 0.000 0.443 129 L N -0.942 120.213 121.223 -0.113 0.000 2.093 129 L HA -0.168 4.178 4.340 0.011 0.000 0.208 129 L C 2.640 179.422 176.870 -0.146 0.000 1.085 129 L CA 1.693 56.445 54.840 -0.147 0.000 0.755 129 L CB -0.515 41.493 42.059 -0.084 0.000 0.904 129 L HN 0.580 nan 8.230 nan 0.000 0.435 130 E N 0.824 120.742 120.200 -0.470 0.000 2.110 130 E HA -0.284 4.073 4.350 0.011 0.000 0.193 130 E C 2.211 178.708 176.600 -0.172 0.000 0.988 130 E CA 1.211 57.192 56.400 -0.699 0.000 0.804 130 E CB 0.120 29.176 29.700 -1.073 0.000 0.745 130 E HN 0.306 nan 8.360 nan 0.000 0.458 131 K N 0.473 120.797 120.400 -0.126 0.000 2.032 131 K HA -0.168 4.159 4.320 0.011 0.000 0.209 131 K C 2.105 178.695 176.600 -0.017 0.000 1.048 131 K CA 1.684 57.942 56.287 -0.049 0.000 0.927 131 K CB -0.125 32.358 32.500 -0.028 0.000 0.712 131 K HN 0.174 nan 8.250 nan 0.000 0.441 132 I N 0.353 120.920 120.570 -0.005 0.000 2.252 132 I HA -0.225 3.952 4.170 0.011 0.000 0.245 132 I C 2.211 178.341 176.117 0.021 0.000 1.102 132 I CA 0.843 62.151 61.300 0.014 0.000 1.385 132 I CB -0.344 37.672 38.000 0.026 0.000 1.064 132 I HN 0.177 nan 8.210 nan 0.000 0.414 133 F N 2.021 121.896 119.950 -0.123 0.000 2.065 133 F HA -0.265 4.267 4.527 0.008 0.000 0.298 133 F C 2.185 177.926 175.800 -0.099 0.000 1.112 133 F CA 1.834 59.737 58.000 -0.162 0.000 1.212 133 F CB -0.412 38.485 39.000 -0.172 0.000 0.975 133 F HN -0.114 nan 8.300 nan 0.000 0.476 134 L N -0.148 120.977 121.223 -0.163 0.000 2.083 134 L HA -0.234 4.113 4.340 0.011 0.000 0.209 134 L C 2.586 179.344 176.870 -0.187 0.000 1.083 134 L CA 1.543 56.238 54.840 -0.242 0.000 0.752 134 L CB -0.878 41.143 42.059 -0.063 0.000 0.899 134 L HN 0.263 nan 8.230 nan 0.000 0.433 135 Q N -0.291 119.447 119.800 -0.104 0.000 2.084 135 Q HA -0.187 4.159 4.340 0.011 0.000 0.202 135 Q C 2.256 178.222 176.000 -0.057 0.000 0.978 135 Q CA 1.234 56.999 55.803 -0.063 0.000 0.844 135 Q CB 0.058 28.780 28.738 -0.026 0.000 0.898 135 Q HN 0.283 nan 8.270 nan 0.000 0.426 136 K N 0.058 120.417 120.400 -0.067 0.000 2.097 136 K HA -0.060 4.267 4.320 0.011 0.000 0.205 136 K C 2.089 178.715 176.600 0.045 0.000 1.050 136 K CA 0.760 57.054 56.287 0.013 0.000 0.938 136 K CB -0.477 32.009 32.500 -0.023 0.000 0.718 136 K HN 0.088 nan 8.250 nan 0.000 0.442 137 V N 1.743 121.549 119.914 -0.181 0.000 2.407 137 V HA -0.196 3.931 4.120 0.011 0.000 0.248 137 V C 2.353 178.353 176.094 -0.157 0.000 1.055 137 V CA 1.829 63.999 62.300 -0.215 0.000 1.049 137 V CB -0.748 30.771 31.823 -0.506 0.000 0.662 137 V HN 0.263 nan 8.190 nan 0.000 0.455 138 A N -1.015 121.722 122.820 -0.137 0.000 2.121 138 A HA -0.206 4.121 4.320 0.011 0.000 0.218 138 A C 2.023 179.551 177.584 -0.094 0.000 1.154 138 A CA 1.340 53.315 52.037 -0.104 0.000 0.679 138 A CB -0.314 18.638 19.000 -0.080 0.000 0.795 138 A HN 0.655 nan 8.150 nan 0.000 0.458 139 Q N -1.287 118.468 119.800 -0.076 0.000 2.282 139 Q HA 0.291 4.637 4.340 0.011 0.000 0.206 139 Q C 0.485 176.321 176.000 -0.273 0.000 0.878 139 Q CA -0.414 55.340 55.803 -0.081 0.000 0.944 139 Q CB 0.169 28.929 28.738 0.036 0.000 1.100 139 Q HN 0.745 nan 8.270 nan 0.000 0.509 140 M N 3.112 122.447 119.600 -0.442 0.000 2.239 140 M HA 0.150 4.636 4.480 0.011 0.000 0.348 140 M C -2.146 173.842 176.300 -0.519 0.000 1.239 140 M CA -1.593 53.159 55.300 -0.914 0.000 1.114 140 M CB 0.638 32.871 32.600 -0.613 0.000 1.641 140 M HN -0.138 nan 8.290 nan 0.000 0.453 141 P HA 0.173 nan 4.420 nan 0.000 0.272 141 P C -0.961 176.226 177.300 -0.190 0.000 1.223 141 P CA -0.067 62.879 63.100 -0.256 0.000 0.784 141 P CB 0.272 31.857 31.700 -0.192 0.000 0.923 142 Q N 0.785 120.510 119.800 -0.126 0.000 2.454 142 Q HA 0.420 4.766 4.340 0.011 0.000 0.247 142 Q C 0.864 176.817 176.000 -0.078 0.000 1.028 142 Q CA 0.430 56.178 55.803 -0.092 0.000 0.910 142 Q CB -0.950 27.748 28.738 -0.066 0.000 1.276 142 Q HN 0.761 nan 8.270 nan 0.000 0.489 143 E N 0.000 120.162 120.200 -0.063 0.000 2.725 143 E HA 0.000 4.357 4.350 0.011 0.000 0.291 143 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 143 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440