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 1mti_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRLKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 V N 2.055 121.959 119.914 -0.017 0.000 2.525 1 V HA 0.533 4.652 4.120 -0.002 0.000 0.299 1 V C -0.758 175.310 176.094 -0.043 0.000 1.034 1 V CA -0.602 61.697 62.300 -0.001 0.000 0.863 1 V CB 1.828 33.656 31.823 0.009 0.000 0.999 1 V HN 0.713 nan 8.190 nan 0.000 0.423 2 L N 3.779 124.947 121.223 -0.091 0.000 2.395 2 L HA 0.533 4.872 4.340 -0.002 0.000 0.269 2 L C 0.989 177.791 176.870 -0.113 0.000 1.133 2 L CA 0.750 55.413 54.840 -0.294 0.000 0.812 2 L CB 1.663 43.142 42.059 -0.965 0.000 1.125 2 L HN 0.916 nan 8.230 nan 0.000 0.452 3 S N 0.532 116.166 115.700 -0.110 0.000 2.634 3 S HA 0.163 4.632 4.470 -0.002 0.000 0.261 3 S C 0.935 175.604 174.600 0.115 0.000 1.271 3 S CA -0.131 58.079 58.200 0.016 0.000 0.985 3 S CB 0.782 63.977 63.200 -0.009 0.000 0.968 3 S HN 0.641 nan 8.310 nan 0.000 0.568 4 E N 0.994 121.297 120.200 0.171 0.000 2.150 4 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 4 E C 1.912 178.616 176.600 0.173 0.000 0.985 4 E CA 1.501 58.048 56.400 0.246 0.000 0.814 4 E CB -1.084 28.714 29.700 0.162 0.000 0.752 4 E HN 0.837 nan 8.360 nan 0.000 0.466 5 G N 0.142 108.992 108.800 0.082 0.000 2.443 5 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 5 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 5 G C 1.365 176.285 174.900 0.033 0.000 1.131 5 G CA 0.690 45.822 45.100 0.053 0.000 0.775 5 G HN 0.331 nan 8.290 nan 0.000 0.547 6 E N -0.435 119.747 120.200 -0.030 0.000 2.072 6 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 6 E C 2.156 178.703 176.600 -0.090 0.000 0.982 6 E CA 0.570 56.898 56.400 -0.121 0.000 0.803 6 E CB -0.174 29.368 29.700 -0.264 0.000 0.755 6 E HN 0.697 nan 8.360 nan 0.000 0.453 7 W N 1.713 123.033 121.300 0.032 0.000 2.363 7 W HA -0.182 4.477 4.660 -0.001 0.000 0.296 7 W C 2.461 179.014 176.519 0.056 0.000 1.212 7 W CA 0.679 58.047 57.345 0.037 0.000 1.260 7 W CB -0.003 29.474 29.460 0.029 0.000 1.131 7 W HN 0.119 nan 8.180 nan 0.000 0.530 8 Q N 0.238 120.204 119.800 0.276 0.000 2.050 8 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 8 Q C 2.201 178.325 176.000 0.207 0.000 0.980 8 Q CA 1.636 57.562 55.803 0.206 0.000 0.840 8 Q CB -0.814 28.004 28.738 0.133 0.000 0.898 8 Q HN 0.402 nan 8.270 nan 0.000 0.424 9 L N 0.108 121.423 121.223 0.153 0.000 2.127 9 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 9 L C 2.347 179.354 176.870 0.228 0.000 1.089 9 L CA 0.773 55.712 54.840 0.164 0.000 0.757 9 L CB -0.420 41.688 42.059 0.083 0.000 0.899 9 L HN 0.096 nan 8.230 nan 0.000 0.434 10 V N -0.246 119.798 119.914 0.217 0.000 2.379 10 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 10 V C 2.121 178.390 176.094 0.291 0.000 1.044 10 V CA 1.357 63.808 62.300 0.252 0.000 1.036 10 V CB -0.174 31.788 31.823 0.232 0.000 0.664 10 V HN 0.355 nan 8.190 nan 0.000 0.453 11 L N -0.713 120.680 121.223 0.284 0.000 2.492 11 L HA -0.017 4.322 4.340 -0.002 0.000 0.223 11 L C 2.337 179.332 176.870 0.208 0.000 1.132 11 L CA 0.739 55.730 54.840 0.252 0.000 0.850 11 L CB -0.565 41.613 42.059 0.199 0.000 0.966 11 L HN 0.435 nan 8.230 nan 0.000 0.454 12 H N 0.145 119.300 119.070 0.141 0.000 2.372 12 H HA -0.080 4.474 4.556 -0.002 0.000 0.301 12 H C 1.963 177.321 175.328 0.049 0.000 1.065 12 H CA 1.657 57.756 56.048 0.085 0.000 1.364 12 H CB 0.185 29.993 29.762 0.077 0.000 1.406 12 H HN 0.085 nan 8.280 nan 0.000 0.521 13 V N -1.139 118.770 119.914 -0.008 0.000 2.379 13 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 13 V C 2.483 178.437 176.094 -0.233 0.000 1.044 13 V CA 1.550 63.759 62.300 -0.151 0.000 1.036 13 V CB -1.195 30.637 31.823 0.015 0.000 0.664 13 V HN 0.527 nan 8.190 nan 0.000 0.453 14 W N 1.435 122.631 121.300 -0.174 0.000 2.325 14 W HA -0.280 4.379 4.660 -0.001 0.000 0.299 14 W C 2.544 178.927 176.519 -0.226 0.000 1.215 14 W CA 2.556 59.792 57.345 -0.182 0.000 1.244 14 W CB -0.175 29.236 29.460 -0.082 0.000 1.140 14 W HN 0.388 nan 8.180 nan 0.000 0.523 15 A N 0.394 123.117 122.820 -0.161 0.000 2.019 15 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 15 A C 1.925 179.307 177.584 -0.336 0.000 1.164 15 A CA 1.607 53.519 52.037 -0.209 0.000 0.644 15 A CB -0.481 18.427 19.000 -0.155 0.000 0.805 15 A HN 0.084 nan 8.150 nan 0.000 0.449 16 K N -0.392 119.730 120.400 -0.465 0.000 2.044 16 K HA 0.041 4.360 4.320 -0.002 0.000 0.204 16 K C 1.954 178.215 176.600 -0.566 0.000 1.049 16 K CA 1.109 57.107 56.287 -0.482 0.000 0.945 16 K CB -1.242 30.849 32.500 -0.681 0.000 0.724 16 K HN 0.297 nan 8.250 nan 0.000 0.440 17 V N 2.327 121.712 119.914 -0.880 0.000 2.324 17 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 17 V C 1.892 177.441 176.094 -0.909 0.000 1.060 17 V CA 1.845 63.388 62.300 -1.263 0.000 1.042 17 V CB -0.518 30.366 31.823 -1.565 0.000 0.650 17 V HN 0.410 nan 8.190 nan 0.000 0.450 18 E N -0.181 119.598 120.200 -0.700 0.000 2.472 18 E HA -0.072 4.277 4.350 -0.002 0.000 0.200 18 E C 2.107 178.570 176.600 -0.228 0.000 1.046 18 E CA 0.734 56.895 56.400 -0.399 0.000 0.871 18 E CB -0.189 29.347 29.700 -0.273 0.000 0.806 18 E HN 0.655 nan 8.360 nan 0.000 0.533 19 A N 1.275 123.970 122.820 -0.209 0.000 2.014 19 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 19 A C 1.018 178.576 177.584 -0.043 0.000 1.163 19 A CA 0.858 52.839 52.037 -0.094 0.000 0.652 19 A CB 0.343 19.313 19.000 -0.051 0.000 0.808 19 A HN 0.082 nan 8.150 nan 0.000 0.449 20 D N -1.058 119.331 120.400 -0.018 0.000 2.405 20 D HA 0.368 5.007 4.640 -0.002 0.000 0.264 20 D C 0.593 176.952 176.300 0.097 0.000 1.240 20 D CA -0.277 53.763 54.000 0.067 0.000 0.893 20 D CB 0.776 41.656 40.800 0.133 0.000 1.198 20 D HN -0.116 nan 8.370 nan 0.000 0.514 21 V N 2.088 121.993 119.914 -0.016 0.000 2.453 21 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 21 V C 2.435 178.541 176.094 0.021 0.000 1.048 21 V CA 1.994 64.270 62.300 -0.040 0.000 1.049 21 V CB -0.479 31.310 31.823 -0.057 0.000 0.672 21 V HN 0.573 nan 8.190 nan 0.000 0.457 22 A N 0.597 123.430 122.820 0.021 0.000 1.898 22 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 22 A C 2.419 180.012 177.584 0.015 0.000 1.181 22 A CA 1.755 53.802 52.037 0.017 0.000 0.620 22 A CB -1.194 17.812 19.000 0.010 0.000 0.819 22 A HN 0.492 nan 8.150 nan 0.000 0.442 23 G N -0.968 107.838 108.800 0.010 0.000 2.421 23 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.216 23 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.216 23 G C 1.389 176.242 174.900 -0.079 0.000 1.171 23 G CA 1.377 46.447 45.100 -0.049 0.000 0.775 23 G HN 0.671 nan 8.290 nan 0.000 0.543 24 H N 0.273 119.298 119.070 -0.076 0.000 2.353 24 H HA 0.028 4.582 4.556 -0.002 0.000 0.300 24 H C 2.829 178.117 175.328 -0.066 0.000 1.090 24 H CA 1.305 57.303 56.048 -0.084 0.000 1.327 24 H CB -0.489 29.194 29.762 -0.131 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N 0.143 108.984 108.800 0.067 0.000 2.476 25 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.218 25 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.218 25 G C 1.602 176.496 174.900 -0.010 0.000 1.164 25 G CA 1.044 46.157 45.100 0.023 0.000 0.768 25 G HN 0.401 nan 8.290 nan 0.000 0.560 26 Q N -0.195 119.596 119.800 -0.016 0.000 2.002 26 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 26 Q C 2.387 178.355 176.000 -0.053 0.000 0.988 26 Q CA 1.723 57.508 55.803 -0.029 0.000 0.843 26 Q CB -0.129 28.593 28.738 -0.027 0.000 0.908 26 Q HN 0.368 nan 8.270 nan 0.000 0.420 27 D N 0.242 120.605 120.400 -0.062 0.000 2.127 27 D HA -0.211 4.428 4.640 -0.002 0.000 0.190 27 D C 1.818 178.083 176.300 -0.058 0.000 1.000 27 D CA 1.327 55.288 54.000 -0.065 0.000 0.839 27 D CB -0.376 40.368 40.800 -0.093 0.000 0.955 27 D HN 0.260 nan 8.370 nan 0.000 0.446 28 I N 0.395 120.942 120.570 -0.040 0.000 2.118 28 I HA -0.291 3.878 4.170 -0.002 0.000 0.241 28 I C 2.497 178.521 176.117 -0.155 0.000 1.070 28 I CA 0.962 62.237 61.300 -0.042 0.000 1.327 28 I CB -0.264 37.742 38.000 0.010 0.000 1.034 28 I HN 0.038 nan 8.210 nan 0.000 0.405 29 L N 0.094 121.179 121.223 -0.230 0.000 2.083 29 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 29 L C 2.499 178.951 176.870 -0.697 0.000 1.083 29 L CA 1.388 55.891 54.840 -0.562 0.000 0.752 29 L CB -0.393 41.403 42.059 -0.437 0.000 0.899 29 L HN 0.277 nan 8.230 nan 0.000 0.433 30 I N -0.329 120.078 120.570 -0.272 0.000 2.202 30 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 30 I C 2.795 178.841 176.117 -0.118 0.000 1.091 30 I CA 0.885 62.125 61.300 -0.100 0.000 1.368 30 I CB -0.241 37.742 38.000 -0.029 0.000 1.058 30 I HN 0.257 nan 8.210 nan 0.000 0.410 31 R N 1.767 122.189 120.500 -0.130 0.000 2.105 31 R HA -0.219 4.120 4.340 -0.002 0.000 0.239 31 R C 2.100 178.325 176.300 -0.124 0.000 1.135 31 R CA 1.772 57.799 56.100 -0.122 0.000 0.967 31 R CB -1.105 29.137 30.300 -0.096 0.000 0.861 31 R HN 0.297 nan 8.270 nan 0.000 0.442 32 L N -0.275 120.846 121.223 -0.170 0.000 2.017 32 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 32 L C 1.865 178.738 176.870 0.005 0.000 1.073 32 L CA 1.812 56.588 54.840 -0.106 0.000 0.745 32 L CB -0.682 41.219 42.059 -0.264 0.000 0.894 32 L HN 0.157 nan 8.230 nan 0.000 0.432 33 F N 0.240 120.173 119.950 -0.027 0.000 2.186 33 F HA -0.111 4.414 4.527 -0.002 0.000 0.299 33 F C 2.407 178.158 175.800 -0.081 0.000 1.090 33 F CA 1.206 59.175 58.000 -0.052 0.000 1.307 33 F CB -1.085 37.865 39.000 -0.083 0.000 1.019 33 F HN 0.101 nan 8.300 nan 0.000 0.489 34 K N -0.096 120.352 120.400 0.080 0.000 2.025 34 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 34 K C 2.294 178.824 176.600 -0.117 0.000 1.049 34 K CA 1.556 57.830 56.287 -0.022 0.000 0.933 34 K CB -0.458 32.010 32.500 -0.052 0.000 0.714 34 K HN 0.039 nan 8.250 nan 0.000 0.438 35 S N 0.069 115.652 115.700 -0.195 0.000 2.359 35 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 35 S C 0.489 174.699 174.600 -0.651 0.000 1.035 35 S CA 1.029 58.965 58.200 -0.439 0.000 1.018 35 S CB -0.169 62.724 63.200 -0.511 0.000 0.876 35 S HN 0.337 nan 8.310 nan 0.000 0.448 36 H N -0.445 118.516 119.070 -0.180 0.000 2.716 36 H HA 0.250 4.805 4.556 -0.002 0.000 0.260 36 H C -2.376 172.917 175.328 -0.058 0.000 1.280 36 H CA -1.721 54.198 56.048 -0.216 0.000 1.506 36 H CB 1.228 30.712 29.762 -0.464 0.000 1.514 36 H HN 0.155 nan 8.280 nan 0.000 0.502 37 P HA -0.179 nan 4.420 nan 0.000 0.218 37 P C 1.778 179.109 177.300 0.050 0.000 1.149 37 P CA 1.038 64.161 63.100 0.039 0.000 0.817 37 P CB 0.432 32.131 31.700 -0.002 0.000 0.785 38 E N 0.056 120.298 120.200 0.069 0.000 2.209 38 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 38 E C 1.448 178.091 176.600 0.072 0.000 0.993 38 E CA 2.130 58.589 56.400 0.098 0.000 0.819 38 E CB -1.722 28.082 29.700 0.173 0.000 0.745 38 E HN 0.315 nan 8.360 nan 0.000 0.477 39 T N -0.426 114.122 114.554 -0.010 0.000 2.915 39 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 39 T C 1.947 176.824 174.700 0.295 0.000 1.071 39 T CA 0.909 63.011 62.100 0.004 0.000 1.132 39 T CB -0.311 68.566 68.868 0.015 0.000 0.878 39 T HN 0.128 nan 8.240 nan 0.000 0.479 40 L N 1.361 122.659 121.223 0.124 0.000 2.141 40 L HA 0.132 4.471 4.340 -0.002 0.000 0.209 40 L C 2.381 179.272 176.870 0.034 0.000 1.094 40 L CA 1.568 56.294 54.840 -0.191 0.000 0.763 40 L CB -0.792 40.975 42.059 -0.487 0.000 0.908 40 L HN 0.276 nan 8.230 nan 0.000 0.437 41 E N -0.680 119.561 120.200 0.068 0.000 2.209 41 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 41 E C 1.771 178.428 176.600 0.095 0.000 0.993 41 E CA 0.805 57.250 56.400 0.075 0.000 0.819 41 E CB 0.042 29.796 29.700 0.089 0.000 0.745 41 E HN 0.395 nan 8.360 nan 0.000 0.477 42 K N 0.002 120.477 120.400 0.126 0.000 2.362 42 K HA -0.050 4.269 4.320 -0.002 0.000 0.200 42 K C -0.005 176.467 176.600 -0.213 0.000 1.046 42 K CA 0.532 56.798 56.287 -0.034 0.000 0.952 42 K CB 0.000 32.461 32.500 -0.066 0.000 0.753 42 K HN 0.072 nan 8.250 nan 0.000 0.466 43 F N 1.197 121.123 119.950 -0.039 0.000 2.371 43 F HA 0.088 4.614 4.527 -0.002 0.000 0.363 43 F C 1.063 176.825 175.800 -0.063 0.000 1.122 43 F CA -0.591 57.358 58.000 -0.084 0.000 1.129 43 F CB 1.160 40.081 39.000 -0.133 0.000 1.173 43 F HN -0.145 nan 8.300 nan 0.000 0.489 44 D N 1.265 121.712 120.400 0.079 0.000 2.312 44 D HA -0.030 4.609 4.640 -0.002 0.000 0.211 44 D C 2.126 178.483 176.300 0.095 0.000 0.964 44 D CA 1.044 55.085 54.000 0.068 0.000 0.877 44 D CB 0.141 40.960 40.800 0.031 0.000 0.924 44 D HN 0.445 nan 8.370 nan 0.000 0.515 45 R N -0.675 119.896 120.500 0.118 0.000 2.140 45 R HA 0.098 4.437 4.340 -0.002 0.000 0.213 45 R C 1.141 177.563 176.300 0.203 0.000 1.059 45 R CA 0.440 56.614 56.100 0.124 0.000 1.000 45 R CB 0.231 30.594 30.300 0.105 0.000 0.910 45 R HN 0.065 nan 8.270 nan 0.000 0.455 46 L N 0.250 121.543 121.223 0.117 0.000 2.357 46 L HA 0.135 4.474 4.340 -0.002 0.000 0.211 46 L C 1.802 178.534 176.870 -0.230 0.000 1.075 46 L CA 1.172 55.965 54.840 -0.078 0.000 0.830 46 L CB -0.521 41.384 42.059 -0.257 0.000 0.996 46 L HN -0.059 nan 8.230 nan 0.000 0.467 47 K N 0.086 120.447 120.400 -0.064 0.000 2.159 47 K HA -0.307 4.012 4.320 -0.002 0.000 0.217 47 K C 2.125 178.654 176.600 -0.119 0.000 1.048 47 K CA 2.316 58.561 56.287 -0.070 0.000 0.941 47 K CB -0.250 32.279 32.500 0.049 0.000 0.738 47 K HN 0.580 nan 8.250 nan 0.000 0.469 48 H N -0.021 119.013 119.070 -0.061 0.000 2.545 48 H HA -0.024 4.531 4.556 -0.002 0.000 0.282 48 H C 0.352 175.645 175.328 -0.057 0.000 1.020 48 H CA 0.359 56.378 56.048 -0.049 0.000 1.243 48 H CB -0.825 28.918 29.762 -0.032 0.000 1.377 48 H HN 0.154 nan 8.280 nan 0.000 0.581 49 L N 1.701 122.465 121.223 -0.765 0.000 2.499 49 L HA -0.005 4.334 4.340 -0.002 0.000 0.273 49 L C 1.253 177.986 176.870 -0.230 0.000 1.195 49 L CA 0.313 54.868 54.840 -0.474 0.000 0.882 49 L CB 0.716 42.499 42.059 -0.459 0.000 1.133 49 L HN 0.165 nan 8.230 nan 0.000 0.483 50 K N 0.651 120.972 120.400 -0.132 0.000 2.329 50 K HA 0.103 4.422 4.320 -0.002 0.000 0.198 50 K C 0.585 177.147 176.600 -0.064 0.000 1.085 50 K CA 0.471 56.710 56.287 -0.080 0.000 0.961 50 K CB 0.649 33.124 32.500 -0.043 0.000 0.971 50 K HN 0.818 nan 8.250 nan 0.000 0.502 51 T N -2.391 112.129 114.554 -0.057 0.000 2.858 51 T HA 0.221 4.570 4.350 -0.002 0.000 0.285 51 T C 0.776 175.455 174.700 -0.035 0.000 1.052 51 T CA -0.869 61.208 62.100 -0.040 0.000 1.009 51 T CB 2.055 70.906 68.868 -0.028 0.000 1.241 51 T HN 0.045 nan 8.240 nan 0.000 0.542 52 E N -0.074 120.113 120.200 -0.023 0.000 2.208 52 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 52 E C 2.164 178.755 176.600 -0.015 0.000 0.988 52 E CA 0.902 57.294 56.400 -0.015 0.000 0.828 52 E CB -0.440 29.252 29.700 -0.015 0.000 0.763 52 E HN 0.730 nan 8.360 nan 0.000 0.478 53 A N 1.019 123.829 122.820 -0.017 0.000 1.930 53 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 53 A C 1.910 179.486 177.584 -0.013 0.000 1.175 53 A CA 1.448 53.477 52.037 -0.014 0.000 0.627 53 A CB -0.372 18.621 19.000 -0.012 0.000 0.815 53 A HN 0.293 nan 8.150 nan 0.000 0.443 54 E N -0.867 119.320 120.200 -0.021 0.000 2.106 54 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 54 E C 2.044 178.626 176.600 -0.029 0.000 0.984 54 E CA 1.128 57.514 56.400 -0.024 0.000 0.806 54 E CB -0.187 29.487 29.700 -0.044 0.000 0.750 54 E HN 0.653 nan 8.360 nan 0.000 0.458 55 M N 0.259 119.839 119.600 -0.032 0.000 2.159 55 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 55 M C 2.035 178.338 176.300 0.004 0.000 1.063 55 M CA 1.421 56.713 55.300 -0.013 0.000 1.110 55 M CB -0.024 32.588 32.600 0.021 0.000 1.374 55 M HN -0.099 nan 8.290 nan 0.000 0.411 56 K N -0.066 120.333 120.400 -0.002 0.000 2.211 56 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 56 K C 1.593 178.193 176.600 0.001 0.000 1.050 56 K CA 1.179 57.465 56.287 -0.003 0.000 0.945 56 K CB -0.026 32.468 32.500 -0.010 0.000 0.732 56 K HN 0.274 nan 8.250 nan 0.000 0.451 57 A N 0.549 123.371 122.820 0.003 0.000 2.308 57 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 57 A C 0.668 178.264 177.584 0.019 0.000 1.216 57 A CA -0.176 51.867 52.037 0.009 0.000 0.864 57 A CB 0.278 19.283 19.000 0.008 0.000 0.902 57 A HN 0.115 nan 8.150 nan 0.000 0.499 58 S N 0.049 115.762 115.700 0.021 0.000 2.455 58 S HA 0.213 4.682 4.470 -0.002 0.000 0.278 58 S C 0.921 175.546 174.600 0.040 0.000 1.216 58 S CA -0.231 57.991 58.200 0.036 0.000 1.055 58 S CB 0.781 63.999 63.200 0.030 0.000 0.939 58 S HN 0.374 nan 8.310 nan 0.000 0.494 59 E N 3.591 123.817 120.200 0.044 0.000 2.106 59 E HA -0.077 4.272 4.350 -0.002 0.000 0.192 59 E C 1.160 177.796 176.600 0.059 0.000 0.984 59 E CA 1.430 57.856 56.400 0.044 0.000 0.806 59 E CB -0.039 29.684 29.700 0.038 0.000 0.750 59 E HN 0.753 nan 8.360 nan 0.000 0.458 60 D N -0.144 120.298 120.400 0.070 0.000 2.144 60 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 60 D C 2.046 178.407 176.300 0.102 0.000 0.978 60 D CA 0.547 54.600 54.000 0.089 0.000 0.833 60 D CB -0.144 40.712 40.800 0.093 0.000 0.961 60 D HN 0.228 nan 8.370 nan 0.000 0.470 61 L N 0.928 122.197 121.223 0.077 0.000 2.056 61 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 61 L C 2.306 179.233 176.870 0.095 0.000 1.078 61 L CA 1.483 56.373 54.840 0.084 0.000 0.749 61 L CB -0.082 42.014 42.059 0.063 0.000 0.901 61 L HN -0.124 nan 8.230 nan 0.000 0.433 62 K N -0.049 120.391 120.400 0.066 0.000 2.097 62 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 62 K C 2.019 178.654 176.600 0.059 0.000 1.050 62 K CA 1.475 57.791 56.287 0.049 0.000 0.938 62 K CB -0.047 32.473 32.500 0.032 0.000 0.718 62 K HN 0.238 nan 8.250 nan 0.000 0.442 63 K N -0.728 119.718 120.400 0.078 0.000 2.097 63 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 63 K C 2.195 178.850 176.600 0.092 0.000 1.050 63 K CA 1.647 57.981 56.287 0.078 0.000 0.938 63 K CB -0.307 32.248 32.500 0.091 0.000 0.718 63 K HN 0.356 nan 8.250 nan 0.000 0.442 64 H N 0.385 119.493 119.070 0.063 0.000 2.395 64 H HA -0.012 4.543 4.556 -0.002 0.000 0.299 64 H C 2.030 177.404 175.328 0.076 0.000 1.070 64 H CA 1.696 57.795 56.048 0.086 0.000 1.356 64 H CB -0.366 29.460 29.762 0.106 0.000 1.401 64 H HN 0.242 nan 8.280 nan 0.000 0.524 65 G N -0.237 108.572 108.800 0.014 0.000 2.450 65 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 65 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 65 G C 1.761 176.635 174.900 -0.044 0.000 1.130 65 G CA 1.142 46.228 45.100 -0.024 0.000 0.760 65 G HN 0.378 nan 8.290 nan 0.000 0.557 66 V N 0.705 120.603 119.914 -0.027 0.000 2.379 66 V HA -0.145 3.974 4.120 -0.002 0.000 0.245 66 V C 3.123 179.198 176.094 -0.032 0.000 1.044 66 V CA 2.246 64.538 62.300 -0.013 0.000 1.036 66 V CB -0.763 31.063 31.823 0.004 0.000 0.664 66 V HN 0.371 nan 8.190 nan 0.000 0.453 67 T N 0.084 114.590 114.554 -0.080 0.000 2.684 67 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 67 T C 1.954 176.592 174.700 -0.104 0.000 1.036 67 T CA 1.747 63.793 62.100 -0.089 0.000 1.148 67 T CB -0.227 68.565 68.868 -0.126 0.000 0.863 67 T HN 0.268 nan 8.240 nan 0.000 0.436 68 V N 1.471 121.270 119.914 -0.192 0.000 2.295 68 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 68 V C 2.490 178.583 176.094 -0.002 0.000 1.049 68 V CA 1.502 63.749 62.300 -0.087 0.000 1.024 68 V CB -0.613 31.170 31.823 -0.066 0.000 0.648 68 V HN 0.448 nan 8.190 nan 0.000 0.447 69 L N -0.490 120.756 121.223 0.039 0.000 2.141 69 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 69 L C 2.573 179.550 176.870 0.178 0.000 1.094 69 L CA 1.633 56.568 54.840 0.159 0.000 0.763 69 L CB -0.956 41.189 42.059 0.144 0.000 0.908 69 L HN 0.381 nan 8.230 nan 0.000 0.437 70 T N 0.083 114.689 114.554 0.087 0.000 2.777 70 T HA -0.125 4.223 4.350 -0.002 0.000 0.266 70 T C 2.050 176.772 174.700 0.037 0.000 1.040 70 T CA 1.309 63.456 62.100 0.078 0.000 1.141 70 T CB -0.133 68.760 68.868 0.041 0.000 0.868 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 A N 1.235 124.058 122.820 0.005 0.000 1.898 71 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 71 A C 2.230 179.750 177.584 -0.107 0.000 1.181 71 A CA 1.178 53.197 52.037 -0.030 0.000 0.620 71 A CB -0.768 18.221 19.000 -0.019 0.000 0.819 71 A HN 0.397 nan 8.150 nan 0.000 0.442 72 L N 0.158 121.294 121.223 -0.146 0.000 2.056 72 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 72 L C 2.392 179.008 176.870 -0.423 0.000 1.078 72 L CA 2.290 56.928 54.840 -0.337 0.000 0.749 72 L CB -1.115 40.752 42.059 -0.320 0.000 0.901 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 G N -0.971 107.668 108.800 -0.269 0.000 2.440 73 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 73 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 73 G C 1.587 176.340 174.900 -0.244 0.000 1.154 73 G CA 0.801 45.682 45.100 -0.364 0.000 0.767 73 G HN 0.632 nan 8.290 nan 0.000 0.552 74 A N 0.271 123.022 122.820 -0.116 0.000 2.019 74 A HA 0.130 4.449 4.320 -0.002 0.000 0.219 74 A C 2.357 179.878 177.584 -0.105 0.000 1.164 74 A CA 1.046 53.034 52.037 -0.081 0.000 0.644 74 A CB -0.258 18.720 19.000 -0.037 0.000 0.805 74 A HN 0.406 nan 8.150 nan 0.000 0.449 75 I N -0.585 119.894 120.570 -0.152 0.000 2.286 75 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 75 I C 2.234 178.279 176.117 -0.120 0.000 1.104 75 I CA 0.845 62.079 61.300 -0.109 0.000 1.397 75 I CB -0.200 37.685 38.000 -0.192 0.000 1.072 75 I HN 0.279 nan 8.210 nan 0.000 0.417 76 L N 0.386 121.455 121.223 -0.256 0.000 2.083 76 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 76 L C 2.319 179.026 176.870 -0.272 0.000 1.083 76 L CA 1.423 56.131 54.840 -0.220 0.000 0.752 76 L CB -0.576 41.241 42.059 -0.404 0.000 0.899 76 L HN 0.148 nan 8.230 nan 0.000 0.433 77 K N -0.251 120.007 120.400 -0.237 0.000 2.362 77 K HA -0.121 4.198 4.320 -0.002 0.000 0.200 77 K C 1.888 178.347 176.600 -0.235 0.000 1.046 77 K CA 0.604 56.775 56.287 -0.193 0.000 0.952 77 K CB 0.064 32.498 32.500 -0.110 0.000 0.753 77 K HN 0.035 nan 8.250 nan 0.000 0.466 78 K N 1.004 121.273 120.400 -0.219 0.000 2.283 78 K HA -0.023 4.296 4.320 -0.002 0.000 0.202 78 K C 0.097 176.497 176.600 -0.333 0.000 1.048 78 K CA 0.646 56.823 56.287 -0.184 0.000 0.948 78 K CB -0.035 32.432 32.500 -0.055 0.000 0.742 78 K HN 0.110 nan 8.250 nan 0.000 0.458 79 K N -0.552 119.381 120.400 -0.779 0.000 3.096 79 K HA -0.234 4.085 4.320 -0.002 0.000 0.266 79 K C 0.653 176.754 176.600 -0.833 0.000 1.043 79 K CA 0.338 55.638 56.287 -1.645 0.000 0.758 79 K CB -2.113 29.602 32.500 -1.309 0.000 1.260 79 K HN 0.461 nan 8.250 nan 0.000 0.481 80 G N -0.276 108.262 108.800 -0.437 0.000 2.232 80 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.226 80 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.226 80 G C -0.116 174.350 174.900 -0.724 0.000 0.996 80 G CA 0.320 45.230 45.100 -0.316 0.000 0.626 80 G HN 0.549 nan 8.290 nan 0.000 0.509 81 H N 1.255 120.095 119.070 -0.384 0.000 2.588 81 H HA 0.459 5.015 4.556 -0.001 0.000 0.223 81 H C 1.326 176.521 175.328 -0.221 0.000 1.804 81 H CA 0.348 56.224 56.048 -0.285 0.000 1.269 81 H CB -0.368 29.287 29.762 -0.178 0.000 1.670 81 H HN 0.742 nan 8.280 nan 0.000 0.539 82 H N 0.136 119.235 119.070 0.049 0.000 2.674 82 H HA 0.060 4.614 4.556 -0.002 0.000 0.274 82 H C 0.865 176.218 175.328 0.041 0.000 1.121 82 H CA -0.094 55.976 56.048 0.036 0.000 1.132 82 H CB 0.622 30.402 29.762 0.030 0.000 1.606 82 H HN 0.458 nan 8.280 nan 0.000 0.558 83 E N 1.924 122.249 120.200 0.208 0.000 2.147 83 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 83 E C 1.912 178.591 176.600 0.132 0.000 1.005 83 E CA 1.428 57.945 56.400 0.195 0.000 0.810 83 E CB -0.466 29.295 29.700 0.102 0.000 0.736 83 E HN 0.526 nan 8.360 nan 0.000 0.460 84 A N 1.299 124.179 122.820 0.100 0.000 1.929 84 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 84 A C 1.989 179.618 177.584 0.075 0.000 1.176 84 A CA 1.456 53.536 52.037 0.072 0.000 0.628 84 A CB -0.345 18.686 19.000 0.051 0.000 0.816 84 A HN 0.185 nan 8.150 nan 0.000 0.444 85 E N -0.710 119.544 120.200 0.089 0.000 2.268 85 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 85 E C 1.546 178.187 176.600 0.068 0.000 0.995 85 E CA 0.453 56.896 56.400 0.071 0.000 0.836 85 E CB -0.140 29.602 29.700 0.070 0.000 0.763 85 E HN 0.447 nan 8.360 nan 0.000 0.491 86 L N 0.232 121.504 121.223 0.081 0.000 2.418 86 L HA 0.029 4.368 4.340 -0.002 0.000 0.218 86 L C 1.564 178.465 176.870 0.052 0.000 1.125 86 L CA 1.175 56.044 54.840 0.048 0.000 0.835 86 L CB 0.026 42.098 42.059 0.021 0.000 0.953 86 L HN -0.060 nan 8.230 nan 0.000 0.454 87 K N 0.185 120.624 120.400 0.064 0.000 1.973 87 K HA -0.102 4.217 4.320 -0.002 0.000 0.212 87 K C -0.477 176.164 176.600 0.069 0.000 1.047 87 K CA 1.762 58.087 56.287 0.063 0.000 0.937 87 K CB -1.258 31.275 32.500 0.056 0.000 0.721 87 K HN 0.257 nan 8.250 nan 0.000 0.440 88 P HA -0.202 nan 4.420 nan 0.000 0.218 88 P C 1.457 178.826 177.300 0.115 0.000 1.148 88 P CA 1.161 64.308 63.100 0.077 0.000 0.822 88 P CB 0.031 31.774 31.700 0.072 0.000 0.784 89 L N -0.109 121.179 121.223 0.109 0.000 2.072 89 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 89 L C 2.347 179.318 176.870 0.167 0.000 1.079 89 L CA 2.155 57.066 54.840 0.118 0.000 0.752 89 L CB -1.462 40.617 42.059 0.034 0.000 0.906 89 L HN -0.057 nan 8.230 nan 0.000 0.436 90 A N -0.654 122.246 122.820 0.133 0.000 1.969 90 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 90 A C 2.213 179.934 177.584 0.228 0.000 1.169 90 A CA 1.674 53.849 52.037 0.230 0.000 0.635 90 A CB -0.496 18.604 19.000 0.166 0.000 0.810 90 A HN 0.647 nan 8.150 nan 0.000 0.445 91 Q N 0.259 120.136 119.800 0.127 0.000 2.083 91 Q HA -0.146 4.193 4.340 -0.002 0.000 0.198 91 Q C 2.250 178.238 176.000 -0.021 0.000 0.969 91 Q CA 2.010 57.837 55.803 0.039 0.000 0.838 91 Q CB -0.145 28.605 28.738 0.020 0.000 0.900 91 Q HN 0.781 nan 8.270 nan 0.000 0.436 92 S N -0.906 114.821 115.700 0.046 0.000 2.387 92 S HA -0.136 4.333 4.470 -0.002 0.000 0.226 92 S C 1.515 175.929 174.600 -0.310 0.000 1.026 92 S CA 1.057 59.157 58.200 -0.167 0.000 0.972 92 S CB -0.481 62.671 63.200 -0.080 0.000 0.814 92 S HN 0.481 nan 8.310 nan 0.000 0.477 93 H N 2.002 121.072 119.070 -0.000 0.000 2.395 93 H HA 0.386 4.941 4.556 -0.002 0.000 0.299 93 H C 2.429 177.622 175.328 -0.224 0.000 1.070 93 H CA 1.150 57.266 56.048 0.114 0.000 1.356 93 H CB -0.596 29.363 29.762 0.327 0.000 1.401 93 H HN 0.579 nan 8.280 nan 0.000 0.524 94 A N -0.675 121.969 122.820 -0.292 0.000 1.930 94 A HA -0.085 4.234 4.320 -0.002 0.000 0.215 94 A C 2.320 179.370 177.584 -0.890 0.000 1.176 94 A CA 1.860 53.290 52.037 -1.011 0.000 0.632 94 A CB -0.393 18.113 19.000 -0.823 0.000 0.819 94 A HN 0.470 nan 8.150 nan 0.000 0.445 95 T N -2.842 111.418 114.554 -0.491 0.000 2.971 95 T HA 0.139 4.488 4.350 -0.002 0.000 0.252 95 T C 1.595 176.095 174.700 -0.333 0.000 1.022 95 T CA 1.184 63.058 62.100 -0.375 0.000 0.980 95 T CB 0.047 68.775 68.868 -0.234 0.000 1.044 95 T HN 0.366 nan 8.240 nan 0.000 0.501 96 K N -0.221 119.928 120.400 -0.418 0.000 2.273 96 K HA 0.186 4.505 4.320 -0.002 0.000 0.206 96 K C 2.019 178.377 176.600 -0.404 0.000 1.072 96 K CA 0.770 56.798 56.287 -0.431 0.000 0.953 96 K CB -0.139 32.007 32.500 -0.590 0.000 1.043 96 K HN 0.264 nan 8.250 nan 0.000 0.477 97 H N 0.539 119.443 119.070 -0.278 0.000 2.431 97 H HA 0.232 4.787 4.556 -0.002 0.000 0.295 97 H C -0.050 175.123 175.328 -0.259 0.000 1.038 97 H CA 0.835 56.708 56.048 -0.291 0.000 1.360 97 H CB 0.228 29.735 29.762 -0.424 0.000 1.433 97 H HN 0.028 nan 8.280 nan 0.000 0.536 98 K N 0.367 120.608 120.400 -0.265 0.000 3.510 98 K HA -0.085 4.234 4.320 -0.002 0.000 0.275 98 K C -1.409 175.140 176.600 -0.085 0.000 1.094 98 K CA 0.092 56.185 56.287 -0.323 0.000 0.822 98 K CB -1.513 30.877 32.500 -0.184 0.000 1.351 98 K HN 0.156 nan 8.250 nan 0.000 0.458 99 I N 1.956 122.530 120.570 0.006 0.000 2.307 99 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 99 I C -1.780 174.515 176.117 0.297 0.000 1.021 99 I CA -2.767 58.639 61.300 0.178 0.000 1.224 99 I CB 0.611 38.819 38.000 0.346 0.000 1.376 99 I HN 0.036 nan 8.210 nan 0.000 0.470 100 P HA 0.163 nan 4.420 nan 0.000 0.269 100 P C 1.306 178.632 177.300 0.044 0.000 1.215 100 P CA -0.329 62.768 63.100 -0.005 0.000 0.780 100 P CB 1.367 32.862 31.700 -0.342 0.000 0.898 101 I N 1.011 121.610 120.570 0.049 0.000 2.248 101 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 101 I C 2.196 178.243 176.117 -0.118 0.000 1.107 101 I CA 1.838 63.111 61.300 -0.046 0.000 1.373 101 I CB -1.197 36.750 38.000 -0.089 0.000 1.055 101 I HN 0.452 nan 8.210 nan 0.000 0.418 102 K N 1.294 121.578 120.400 -0.193 0.000 2.044 102 K HA -0.239 4.079 4.320 -0.002 0.000 0.210 102 K C 2.113 178.401 176.600 -0.520 0.000 1.049 102 K CA 1.825 57.896 56.287 -0.360 0.000 0.927 102 K CB -0.590 31.712 32.500 -0.330 0.000 0.713 102 K HN 0.167 nan 8.250 nan 0.000 0.443 103 Y N 0.744 120.785 120.300 -0.432 0.000 2.224 103 Y HA -0.061 4.488 4.550 -0.002 0.000 0.289 103 Y C 2.035 177.890 175.900 -0.075 0.000 1.146 103 Y CA 0.792 58.736 58.100 -0.261 0.000 1.182 103 Y CB -0.542 37.946 38.460 0.046 0.000 0.983 103 Y HN 0.014 nan 8.280 nan 0.000 0.524 104 L N -0.532 120.766 121.223 0.125 0.000 2.141 104 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 104 L C 2.152 179.074 176.870 0.086 0.000 1.094 104 L CA 1.222 56.142 54.840 0.133 0.000 0.763 104 L CB -0.491 41.601 42.059 0.055 0.000 0.908 104 L HN 0.205 nan 8.230 nan 0.000 0.437 105 E N -0.086 120.096 120.200 -0.031 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 105 E C 2.177 178.854 176.600 0.128 0.000 0.985 105 E CA 1.096 57.500 56.400 0.006 0.000 0.801 105 E CB -0.074 29.581 29.700 -0.074 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.801 120.744 119.950 -0.010 0.000 2.126 106 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 106 F C 2.309 178.120 175.800 0.018 0.000 1.096 106 F CA 0.657 58.587 58.000 -0.117 0.000 1.255 106 F CB -0.791 37.972 39.000 -0.394 0.000 0.997 106 F HN 0.041 nan 8.300 nan 0.000 0.479 107 I N -0.979 119.740 120.570 0.247 0.000 2.676 107 I HA -0.225 3.944 4.170 -0.002 0.000 0.259 107 I C 2.150 178.370 176.117 0.171 0.000 1.194 107 I CA 0.773 62.184 61.300 0.184 0.000 1.473 107 I CB -0.197 37.912 38.000 0.182 0.000 1.096 107 I HN -0.022 nan 8.210 nan 0.000 0.443 108 S N 0.364 116.172 115.700 0.180 0.000 2.402 108 S HA -0.237 4.232 4.470 -0.002 0.000 0.229 108 S C 1.833 176.539 174.600 0.176 0.000 1.021 108 S CA 1.528 59.829 58.200 0.169 0.000 0.974 108 S CB -0.229 63.068 63.200 0.161 0.000 0.800 108 S HN 0.575 nan 8.310 nan 0.000 0.484 109 E N 1.121 121.436 120.200 0.191 0.000 2.152 109 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 109 E C 1.965 178.681 176.600 0.194 0.000 0.983 109 E CA 0.862 57.380 56.400 0.197 0.000 0.818 109 E CB -0.170 29.665 29.700 0.226 0.000 0.758 109 E HN 0.481 nan 8.360 nan 0.000 0.467 110 A N 0.716 123.637 122.820 0.169 0.000 2.016 110 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 110 A C 2.043 179.717 177.584 0.150 0.000 1.162 110 A CA 0.548 52.665 52.037 0.133 0.000 0.662 110 A CB -0.294 18.745 19.000 0.066 0.000 0.812 110 A HN 0.292 nan 8.150 nan 0.000 0.450 111 I N -0.543 120.116 120.570 0.150 0.000 2.353 111 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 111 I C 2.146 178.347 176.117 0.139 0.000 1.119 111 I CA 0.994 62.381 61.300 0.145 0.000 1.417 111 I CB -0.124 37.973 38.000 0.162 0.000 1.078 111 I HN 0.267 nan 8.210 nan 0.000 0.421 112 I N -0.128 120.559 120.570 0.195 0.000 2.394 112 I HA -0.305 3.864 4.170 -0.002 0.000 0.251 112 I C 2.540 178.797 176.117 0.234 0.000 1.136 112 I CA 1.240 62.698 61.300 0.264 0.000 1.425 112 I CB -0.341 37.841 38.000 0.302 0.000 1.079 112 I HN 0.288 nan 8.210 nan 0.000 0.425 113 H N 0.319 119.465 119.070 0.126 0.000 2.299 113 H HA -0.128 4.426 4.556 -0.002 0.000 0.302 113 H C 2.180 177.569 175.328 0.101 0.000 1.078 113 H CA 2.030 58.144 56.048 0.110 0.000 1.323 113 H CB -0.012 29.789 29.762 0.066 0.000 1.381 113 H HN 0.005 nan 8.280 nan 0.000 0.498 114 V N 0.922 120.910 119.914 0.123 0.000 2.261 114 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 114 V C 2.671 178.729 176.094 -0.060 0.000 1.047 114 V CA 1.901 64.222 62.300 0.034 0.000 1.015 114 V CB -0.699 31.163 31.823 0.065 0.000 0.642 114 V HN 0.426 nan 8.190 nan 0.000 0.446 115 L N -0.480 120.679 121.223 -0.108 0.000 2.012 115 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 115 L C 2.602 179.311 176.870 -0.269 0.000 1.073 115 L CA 2.415 57.092 54.840 -0.271 0.000 0.748 115 L CB -1.035 40.477 42.059 -0.912 0.000 0.891 115 L HN 0.458 nan 8.230 nan 0.000 0.431 116 H N 0.257 119.181 119.070 -0.245 0.000 2.319 116 H HA -0.162 4.394 4.556 -0.001 0.000 0.297 116 H C 2.412 177.706 175.328 -0.056 0.000 1.097 116 H CA 2.109 58.209 56.048 0.087 0.000 1.285 116 H CB 0.084 29.950 29.762 0.174 0.000 1.368 116 H HN 0.213 nan 8.280 nan 0.000 0.495 117 S N 0.191 115.817 115.700 -0.123 0.000 2.355 117 S HA -0.089 4.380 4.470 -0.002 0.000 0.222 117 S C 2.105 176.560 174.600 -0.242 0.000 1.031 117 S CA 1.216 59.299 58.200 -0.195 0.000 0.993 117 S CB -0.075 63.029 63.200 -0.160 0.000 0.859 117 S HN 0.441 nan 8.310 nan 0.000 0.453 118 R N 0.332 120.644 120.500 -0.314 0.000 2.119 118 R HA 0.067 4.406 4.340 -0.002 0.000 0.222 118 R C 0.280 176.172 176.300 -0.680 0.000 1.088 118 R CA 0.849 56.625 56.100 -0.539 0.000 0.984 118 R CB -0.070 29.777 30.300 -0.755 0.000 0.884 118 R HN 0.487 nan 8.270 nan 0.000 0.447 119 H N 0.088 119.106 119.070 -0.086 0.000 2.412 119 H HA 0.195 4.750 4.556 -0.002 0.000 0.239 119 H C -1.852 173.483 175.328 0.012 0.000 1.388 119 H CA -1.902 54.122 56.048 -0.040 0.000 1.148 119 H CB 0.883 30.614 29.762 -0.051 0.000 1.637 119 H HN 0.103 nan 8.280 nan 0.000 0.542 120 P HA -0.108 nan 4.420 nan 0.000 0.218 120 P C 1.789 179.133 177.300 0.074 0.000 1.148 120 P CA 1.110 64.203 63.100 -0.012 0.000 0.822 120 P CB 0.062 31.692 31.700 -0.116 0.000 0.784 121 G N -0.585 108.268 108.800 0.089 0.000 2.464 121 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 121 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 121 G C 1.211 176.201 174.900 0.150 0.000 1.138 121 G CA 0.309 45.468 45.100 0.097 0.000 0.793 121 G HN 0.325 nan 8.290 nan 0.000 0.539 122 N N -1.075 117.754 118.700 0.214 0.000 2.214 122 N HA 0.242 4.981 4.740 -0.002 0.000 0.214 122 N C -0.530 175.194 175.510 0.358 0.000 1.132 122 N CA -0.298 52.915 53.050 0.271 0.000 0.856 122 N CB 0.388 39.011 38.487 0.226 0.000 1.020 122 N HN 0.173 nan 8.380 nan 0.000 0.509 123 F N 0.661 120.678 119.950 0.111 0.000 2.619 123 F HA 0.463 4.989 4.527 -0.002 0.000 0.382 123 F C 0.890 176.759 175.800 0.115 0.000 1.466 123 F CA -0.942 57.130 58.000 0.120 0.000 1.137 123 F CB -0.151 38.937 39.000 0.147 0.000 1.205 123 F HN -0.144 nan 8.300 nan 0.000 0.525 124 G N 0.458 109.284 108.800 0.043 0.000 2.529 124 G HA2 0.310 4.269 3.960 -0.002 0.000 0.277 124 G HA3 0.310 4.269 3.960 -0.002 0.000 0.277 124 G C 1.154 175.980 174.900 -0.123 0.000 1.383 124 G CA 0.093 45.188 45.100 -0.010 0.000 1.050 124 G HN 0.460 nan 8.290 nan 0.000 0.526 125 A N -0.823 121.951 122.820 -0.077 0.000 1.902 125 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 125 A C 2.050 179.556 177.584 -0.130 0.000 1.181 125 A CA 2.261 54.237 52.037 -0.102 0.000 0.623 125 A CB -0.513 18.455 19.000 -0.054 0.000 0.818 125 A HN 0.526 nan 8.150 nan 0.000 0.443 126 D N 0.133 120.476 120.400 -0.094 0.000 2.084 126 D HA -0.054 4.585 4.640 -0.002 0.000 0.194 126 D C 2.243 178.472 176.300 -0.117 0.000 0.990 126 D CA 1.676 55.624 54.000 -0.087 0.000 0.826 126 D CB -0.559 40.209 40.800 -0.054 0.000 0.971 126 D HN 0.404 nan 8.370 nan 0.000 0.453 127 A N 0.624 123.370 122.820 -0.125 0.000 1.972 127 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 127 A C 2.112 179.502 177.584 -0.323 0.000 1.169 127 A CA 1.794 53.763 52.037 -0.114 0.000 0.635 127 A CB -0.643 18.358 19.000 0.003 0.000 0.810 127 A HN 0.282 nan 8.150 nan 0.000 0.446 128 Q N -0.708 118.716 119.800 -0.626 0.000 2.172 128 Q HA -0.032 4.307 4.340 -0.002 0.000 0.200 128 Q C 1.984 177.829 176.000 -0.259 0.000 0.964 128 Q CA 1.322 56.665 55.803 -0.766 0.000 0.855 128 Q CB -0.444 27.866 28.738 -0.714 0.000 0.918 128 Q HN 0.545 nan 8.270 nan 0.000 0.444 129 G N 0.263 108.948 108.800 -0.190 0.000 2.402 129 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 129 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 129 G C 1.444 176.285 174.900 -0.098 0.000 1.162 129 G CA 0.689 45.722 45.100 -0.111 0.000 0.777 129 G HN 0.466 nan 8.290 nan 0.000 0.539 130 A N 0.198 122.955 122.820 -0.106 0.000 1.933 130 A HA 0.030 4.349 4.320 -0.002 0.000 0.218 130 A C 2.288 179.823 177.584 -0.081 0.000 1.175 130 A CA 2.174 54.141 52.037 -0.117 0.000 0.628 130 A CB -0.331 18.611 19.000 -0.096 0.000 0.814 130 A HN 0.384 nan 8.150 nan 0.000 0.444 131 M N 0.593 120.205 119.600 0.019 0.000 2.132 131 M HA -0.100 4.378 4.480 -0.002 0.000 0.263 131 M C 1.681 178.026 176.300 0.075 0.000 1.065 131 M CA 2.141 57.515 55.300 0.124 0.000 1.122 131 M CB -0.887 31.942 32.600 0.382 0.000 1.365 131 M HN 0.503 nan 8.290 nan 0.000 0.411 132 N N -0.068 118.663 118.700 0.052 0.000 2.120 132 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 132 N C 1.621 177.133 175.510 0.003 0.000 1.024 132 N CA 1.682 54.758 53.050 0.044 0.000 0.852 132 N CB -0.118 38.383 38.487 0.023 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 K N -0.492 119.876 120.400 -0.053 0.000 2.097 133 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 133 K C 1.899 178.440 176.600 -0.098 0.000 1.049 133 K CA 1.158 57.391 56.287 -0.090 0.000 0.933 133 K CB -0.199 32.204 32.500 -0.162 0.000 0.717 133 K HN 0.308 nan 8.250 nan 0.000 0.442 134 A N 0.940 123.681 122.820 -0.132 0.000 1.930 134 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 134 A C 1.999 179.627 177.584 0.073 0.000 1.175 134 A CA 1.087 53.066 52.037 -0.096 0.000 0.627 134 A CB -0.365 18.574 19.000 -0.102 0.000 0.815 134 A HN 0.166 nan 8.150 nan 0.000 0.443 135 L N -0.892 120.377 121.223 0.077 0.000 2.179 135 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 135 L C 2.465 179.435 176.870 0.166 0.000 1.096 135 L CA 0.912 55.846 54.840 0.157 0.000 0.779 135 L CB -0.455 41.685 42.059 0.134 0.000 0.922 135 L HN 0.449 nan 8.230 nan 0.000 0.443 136 E N 0.207 120.456 120.200 0.080 0.000 2.072 136 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 136 E C 2.093 178.714 176.600 0.035 0.000 0.985 136 E CA 1.061 57.484 56.400 0.039 0.000 0.801 136 E CB -0.138 29.569 29.700 0.010 0.000 0.750 136 E HN 0.242 nan 8.360 nan 0.000 0.452 137 L N 0.947 122.209 121.223 0.066 0.000 1.989 137 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 137 L C 2.206 179.146 176.870 0.117 0.000 1.071 137 L CA 1.653 56.555 54.840 0.102 0.000 0.749 137 L CB -0.734 41.425 42.059 0.167 0.000 0.890 137 L HN 0.075 nan 8.230 nan 0.000 0.431 138 F N 0.630 120.579 119.950 -0.002 0.000 2.087 138 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 138 F C 2.616 178.331 175.800 -0.141 0.000 1.100 138 F CA 2.149 60.075 58.000 -0.124 0.000 1.226 138 F CB -0.452 38.476 39.000 -0.120 0.000 0.983 138 F HN 0.071 nan 8.300 nan 0.000 0.479 139 R N 0.186 120.460 120.500 -0.377 0.000 2.081 139 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 139 R C 2.408 178.496 176.300 -0.352 0.000 1.131 139 R CA 1.738 57.565 56.100 -0.455 0.000 0.960 139 R CB -0.442 29.743 30.300 -0.193 0.000 0.856 139 R HN 0.360 nan 8.270 nan 0.000 0.436 140 K N 0.819 121.100 120.400 -0.197 0.000 2.026 140 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 140 K C 1.229 177.741 176.600 -0.147 0.000 1.048 140 K CA 2.098 58.304 56.287 -0.136 0.000 0.929 140 K CB -0.003 32.459 32.500 -0.062 0.000 0.713 140 K HN -0.037 nan 8.250 nan 0.000 0.439 141 D N 0.707 121.025 120.400 -0.137 0.000 2.178 141 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 141 D C 1.881 178.050 176.300 -0.218 0.000 0.974 141 D CA 0.712 54.652 54.000 -0.100 0.000 0.841 141 D CB 0.042 40.863 40.800 0.036 0.000 0.953 141 D HN 0.207 nan 8.370 nan 0.000 0.478 142 I N 0.924 121.235 120.570 -0.431 0.000 2.252 142 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 142 I C 2.318 178.148 176.117 -0.479 0.000 1.102 142 I CA 0.718 61.703 61.300 -0.524 0.000 1.385 142 I CB -0.980 36.506 38.000 -0.857 0.000 1.064 142 I HN -0.093 nan 8.210 nan 0.000 0.414 143 A N 0.723 123.281 122.820 -0.436 0.000 1.978 143 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 143 A C 2.486 180.025 177.584 -0.075 0.000 1.170 143 A CA 1.804 53.684 52.037 -0.263 0.000 0.636 143 A CB -0.570 18.314 19.000 -0.194 0.000 0.810 143 A HN 0.436 nan 8.150 nan 0.000 0.448 144 A N -0.883 121.891 122.820 -0.078 0.000 1.968 144 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 144 A C 1.998 179.595 177.584 0.022 0.000 1.169 144 A CA 1.768 53.793 52.037 -0.019 0.000 0.638 144 A CB -0.192 18.794 19.000 -0.022 0.000 0.812 144 A HN 0.323 nan 8.150 nan 0.000 0.446 145 K N -1.000 119.411 120.400 0.019 0.000 2.116 145 K HA 0.057 4.376 4.320 -0.002 0.000 0.203 145 K C 1.621 178.342 176.600 0.202 0.000 1.052 145 K CA 0.798 57.134 56.287 0.081 0.000 0.952 145 K CB -0.589 31.945 32.500 0.057 0.000 0.729 145 K HN 0.493 nan 8.250 nan 0.000 0.446 146 Y N 1.475 121.791 120.300 0.025 0.000 2.165 146 Y HA -0.157 4.391 4.550 -0.003 0.000 0.286 146 Y C 2.159 178.100 175.900 0.069 0.000 1.155 146 Y CA 0.994 59.149 58.100 0.092 0.000 1.164 146 Y CB -0.446 38.092 38.460 0.129 0.000 0.978 146 Y HN 0.087 nan 8.280 nan 0.000 0.513 147 K N 0.584 121.096 120.400 0.186 0.000 2.097 147 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 147 K C 1.735 178.373 176.600 0.063 0.000 1.050 147 K CA 1.433 57.772 56.287 0.086 0.000 0.938 147 K CB -0.047 32.481 32.500 0.047 0.000 0.718 147 K HN 0.355 nan 8.250 nan 0.000 0.442 148 E N 0.431 120.671 120.200 0.067 0.000 2.150 148 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 148 E C 1.761 178.389 176.600 0.047 0.000 0.985 148 E CA 0.813 57.242 56.400 0.047 0.000 0.814 148 E CB 0.065 29.792 29.700 0.046 0.000 0.752 148 E HN 0.311 nan 8.360 nan 0.000 0.466 149 L N -0.633 120.630 121.223 0.066 0.000 2.554 149 L HA 0.112 4.451 4.340 -0.002 0.000 0.226 149 L C 1.333 178.221 176.870 0.030 0.000 1.137 149 L CA 0.440 55.306 54.840 0.042 0.000 0.863 149 L CB 0.152 42.236 42.059 0.042 0.000 0.985 149 L HN 0.286 nan 8.230 nan 0.000 0.451 150 G N -0.933 107.895 108.800 0.046 0.000 2.131 150 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.223 150 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.223 150 G C 0.334 175.274 174.900 0.067 0.000 0.990 150 G CA 0.336 45.457 45.100 0.036 0.000 0.671 150 G HN 0.345 nan 8.290 nan 0.000 0.521 151 Y N -0.107 120.134 120.300 -0.099 0.000 2.609 151 Y HA 0.391 4.942 4.550 0.002 0.000 0.281 151 Y C 1.467 177.301 175.900 -0.111 0.000 1.132 151 Y CA 1.078 59.079 58.100 -0.165 0.000 1.264 151 Y CB 0.337 38.586 38.460 -0.353 0.000 1.325 151 Y HN 0.168 nan 8.280 nan 0.000 0.514 152 Q N 2.198 121.944 119.800 -0.090 0.000 2.386 152 Q HA -0.154 4.185 4.340 -0.002 0.000 0.361 152 Q C 0.039 175.744 176.000 -0.492 0.000 1.325 152 Q CA 0.899 56.617 55.803 -0.142 0.000 1.097 152 Q CB -1.438 27.250 28.738 -0.083 0.000 1.303 152 Q HN 0.675 nan 8.270 nan 0.000 0.377 153 G N 0.000 108.166 108.800 -1.057 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.401 45.100 -1.165 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925