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 2glv_1_K DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.929 176.870 0.099 0.000 1.165 8 L CA 0.000 54.948 54.840 0.180 0.000 0.813 8 L CB 0.000 42.180 42.059 0.202 0.000 0.961 9 Q N 0.504 120.274 119.800 -0.051 0.000 2.839 9 Q HA 0.160 4.500 4.340 0.000 0.000 0.229 9 Q C 0.373 176.232 176.000 -0.236 0.000 1.140 9 Q CA 0.664 56.307 55.803 -0.268 0.000 1.077 9 Q CB 0.337 28.733 28.738 -0.570 0.000 1.335 9 Q HN 0.514 nan 8.270 nan 0.000 0.610 10 S N -1.476 114.064 115.700 -0.266 0.000 2.527 10 S HA -0.005 4.465 4.470 0.000 0.000 0.227 10 S C 0.135 174.646 174.600 -0.148 0.000 1.059 10 S CA -0.041 58.101 58.200 -0.095 0.000 0.919 10 S CB 0.386 63.563 63.200 -0.039 0.000 0.805 10 S HN 0.591 nan 8.310 nan 0.000 0.500 11 Q N -0.245 119.338 119.800 -0.362 0.000 2.274 11 Q HA 0.573 4.913 4.340 0.000 0.000 0.260 11 Q C -1.923 173.674 176.000 -0.673 0.000 0.974 11 Q CA -0.616 54.978 55.803 -0.349 0.000 0.876 11 Q CB 1.011 29.564 28.738 -0.307 0.000 1.297 11 Q HN 0.343 nan 8.270 nan 0.000 0.446 12 F N 1.739 121.447 119.950 -0.403 0.000 2.565 12 F HA 0.501 5.028 4.527 0.000 0.000 0.313 12 F C -0.824 174.769 175.800 -0.346 0.000 1.091 12 F CA -0.629 57.159 58.000 -0.353 0.000 0.915 12 F CB 1.266 40.149 39.000 -0.194 0.000 1.208 12 F HN 0.459 nan 8.300 nan 0.000 0.453 13 F N 2.031 122.278 119.950 0.495 0.000 2.411 13 F HA 0.353 4.880 4.527 0.000 0.000 0.324 13 F C 1.448 177.375 175.800 0.212 0.000 1.086 13 F CA -0.649 57.519 58.000 0.280 0.000 1.028 13 F CB 0.531 39.659 39.000 0.214 0.000 1.284 13 F HN 0.434 nan 8.300 nan 0.000 0.501 14 I N 1.146 121.856 120.570 0.233 0.000 2.229 14 I HA -0.300 3.870 4.170 0.000 0.000 0.250 14 I C 2.057 178.240 176.117 0.110 0.000 1.096 14 I CA 1.794 63.159 61.300 0.109 0.000 1.358 14 I CB -0.442 37.594 38.000 0.060 0.000 1.047 14 I HN 0.615 nan 8.210 nan 0.000 0.422 15 E N -0.574 119.673 120.200 0.080 0.000 2.077 15 E HA -0.274 4.076 4.350 0.000 0.000 0.193 15 E C 2.091 178.716 176.600 0.041 0.000 0.989 15 E CA 1.952 58.343 56.400 -0.015 0.000 0.800 15 E CB -0.576 29.039 29.700 -0.142 0.000 0.746 15 E HN 0.709 nan 8.360 nan 0.000 0.452 16 H N 0.998 120.262 119.070 0.324 0.000 2.326 16 H HA -0.022 4.534 4.556 0.000 0.000 0.301 16 H C 2.298 177.866 175.328 0.400 0.000 1.081 16 H CA 1.319 57.690 56.048 0.539 0.000 1.334 16 H CB -0.216 29.990 29.762 0.739 0.000 1.385 16 H HN 0.063 nan 8.280 nan 0.000 0.504 17 I N 0.058 120.843 120.570 0.359 0.000 2.194 17 I HA -0.261 3.909 4.170 0.000 0.000 0.246 17 I C 1.912 178.085 176.117 0.094 0.000 1.093 17 I CA 0.812 62.216 61.300 0.173 0.000 1.355 17 I CB -0.208 37.786 38.000 -0.010 0.000 1.046 17 I HN 0.197 nan 8.210 nan 0.000 0.413 18 L N 0.471 121.742 121.223 0.080 0.000 2.083 18 L HA -0.226 4.114 4.340 0.000 0.000 0.209 18 L C 2.473 179.341 176.870 -0.005 0.000 1.083 18 L CA 1.859 56.718 54.840 0.031 0.000 0.752 18 L CB -0.816 41.264 42.059 0.034 0.000 0.899 18 L HN 0.296 nan 8.230 nan 0.000 0.433 19 Q N -1.557 118.259 119.800 0.027 0.000 2.436 19 Q HA -0.070 4.270 4.340 0.000 0.000 0.209 19 Q C 1.489 177.358 176.000 -0.218 0.000 0.965 19 Q CA 0.582 56.354 55.803 -0.052 0.000 0.910 19 Q CB 0.352 29.111 28.738 0.035 0.000 0.980 19 Q HN 0.433 nan 8.270 nan 0.000 0.491 20 I N -0.477 119.956 120.570 -0.229 0.000 3.136 20 I HA 0.064 4.234 4.170 0.000 0.000 0.262 20 I C 0.943 176.678 176.117 -0.637 0.000 1.132 20 I CA 0.431 61.453 61.300 -0.462 0.000 1.450 20 I CB -0.412 37.301 38.000 -0.479 0.000 1.315 20 I HN 0.076 nan 8.210 nan 0.000 0.460 21 L N 3.454 124.452 121.223 -0.375 0.000 2.395 21 L HA 0.156 4.496 4.340 0.000 0.000 0.269 21 L C -1.108 175.655 176.870 -0.178 0.000 1.133 21 L CA -1.072 53.568 54.840 -0.334 0.000 0.812 21 L CB 0.616 42.646 42.059 -0.048 0.000 1.125 21 L HN -0.011 nan 8.230 nan 0.000 0.452 22 P HA -0.058 nan 4.420 nan 0.000 0.227 22 P C 0.093 177.331 177.300 -0.103 0.000 1.161 22 P CA 0.541 63.557 63.100 -0.140 0.000 0.788 22 P CB 0.103 31.707 31.700 -0.161 0.000 0.822 23 H N 0.697 119.723 119.070 -0.073 0.000 2.948 23 H HA 0.234 4.790 4.556 0.000 0.000 0.351 23 H C 1.114 176.427 175.328 -0.024 0.000 1.079 23 H CA 0.768 56.792 56.048 -0.041 0.000 1.407 23 H CB 0.243 29.981 29.762 -0.040 0.000 1.373 23 H HN -0.038 nan 8.280 nan 0.000 0.605 24 R N 0.811 121.377 120.500 0.110 0.000 2.831 24 R HA 0.179 4.519 4.340 0.000 0.000 0.266 24 R C -0.981 175.387 176.300 0.114 0.000 1.051 24 R CA -1.259 54.900 56.100 0.099 0.000 0.943 24 R CB 0.873 31.216 30.300 0.072 0.000 1.228 24 R HN 0.656 nan 8.270 nan 0.000 0.467 25 Y N 3.831 124.144 120.300 0.022 0.000 2.712 25 Y HA 0.039 4.589 4.550 0.000 0.000 0.333 25 Y C -1.072 174.834 175.900 0.010 0.000 1.225 25 Y CA -0.255 57.855 58.100 0.017 0.000 1.499 25 Y CB 0.620 39.086 38.460 0.010 0.000 1.288 25 Y HN 0.298 nan 8.280 nan 0.000 0.575 26 P HA 0.139 nan 4.420 nan 0.000 0.248 26 P C -0.492 176.591 177.300 -0.360 0.000 1.708 26 P CA 0.212 62.736 63.100 -0.961 0.000 1.062 26 P CB 0.337 31.363 31.700 -1.124 0.000 1.562 27 M N 0.203 119.714 119.600 -0.147 0.000 2.692 27 M HA 0.229 4.709 4.480 0.000 0.000 0.372 27 M C -0.228 176.099 176.300 0.046 0.000 1.192 27 M CA -0.592 54.690 55.300 -0.030 0.000 0.928 27 M CB 0.535 33.148 32.600 0.022 0.000 1.366 27 M HN -0.018 nan 8.290 nan 0.000 0.517 28 L N 1.847 123.086 121.223 0.027 0.000 2.283 28 L HA 0.427 4.767 4.340 0.000 0.000 0.281 28 L C -0.270 176.602 176.870 0.004 0.000 1.033 28 L CA 0.214 55.064 54.840 0.017 0.000 0.848 28 L CB 0.383 42.475 42.059 0.055 0.000 1.226 28 L HN 0.254 nan 8.230 nan 0.000 0.429 29 L N 5.904 127.113 121.223 -0.024 0.000 2.978 29 L HA 0.409 4.749 4.340 0.000 0.000 0.239 29 L C -0.699 176.220 176.870 0.081 0.000 1.293 29 L CA -0.276 54.597 54.840 0.055 0.000 1.085 29 L CB 0.099 42.237 42.059 0.131 0.000 1.432 29 L HN 0.307 nan 8.230 nan 0.000 0.512 30 V N -1.324 118.592 119.914 0.003 0.000 2.567 30 V HA 0.227 4.347 4.120 0.000 0.000 0.298 30 V C -0.137 175.891 176.094 -0.109 0.000 1.047 30 V CA -0.529 61.770 62.300 -0.002 0.000 0.880 30 V CB 2.058 33.835 31.823 -0.076 0.000 1.009 30 V HN 0.137 nan 8.190 nan 0.000 0.429 31 D N 2.695 122.972 120.400 -0.205 0.000 2.277 31 D HA 0.122 4.762 4.640 0.000 0.000 0.209 31 D C 0.855 176.954 176.300 -0.335 0.000 0.970 31 D CA 0.658 54.506 54.000 -0.253 0.000 0.874 31 D CB 1.008 41.627 40.800 -0.301 0.000 0.982 31 D HN 0.460 nan 8.370 nan 0.000 0.504 32 R N 0.109 120.292 120.500 -0.528 0.000 2.629 32 R HA 0.313 4.653 4.340 0.000 0.000 0.266 32 R C -1.802 174.278 176.300 -0.366 0.000 1.051 32 R CA -0.575 55.239 56.100 -0.477 0.000 0.895 32 R CB 1.736 31.683 30.300 -0.589 0.000 1.246 32 R HN -0.228 nan 8.270 nan 0.000 0.459 33 I N 3.768 124.166 120.570 -0.287 0.000 2.330 33 I HA 0.155 4.325 4.170 0.000 0.000 0.289 33 I C 1.503 177.561 176.117 -0.099 0.000 1.001 33 I CA -0.254 60.933 61.300 -0.188 0.000 1.193 33 I CB 1.171 39.036 38.000 -0.226 0.000 1.345 33 I HN 0.879 nan 8.210 nan 0.000 0.461 34 T N 1.650 116.191 114.554 -0.021 0.000 3.035 34 T HA 0.124 4.474 4.350 0.000 0.000 0.259 34 T C 0.525 175.218 174.700 -0.012 0.000 1.078 34 T CA 0.271 62.361 62.100 -0.017 0.000 1.132 34 T CB 0.630 69.507 68.868 0.016 0.000 0.900 34 T HN 0.612 nan 8.240 nan 0.000 0.480 35 E N -0.529 119.682 120.200 0.019 0.000 2.352 35 E HA 0.631 4.981 4.350 0.000 0.000 0.280 35 E C -2.216 174.442 176.600 0.096 0.000 0.930 35 E CA -1.015 55.414 56.400 0.048 0.000 0.765 35 E CB 2.271 31.999 29.700 0.045 0.000 1.219 35 E HN 0.281 nan 8.360 nan 0.000 0.434 36 L N 3.006 124.307 121.223 0.129 0.000 2.588 36 L HA 0.400 4.740 4.340 0.000 0.000 0.263 36 L C -1.877 175.084 176.870 0.151 0.000 0.935 36 L CA -0.157 54.787 54.840 0.173 0.000 0.891 36 L CB 1.874 44.112 42.059 0.299 0.000 1.318 36 L HN 0.626 nan 8.230 nan 0.000 0.409 37 Q N 3.994 123.871 119.800 0.128 0.000 2.357 37 Q HA 0.593 4.933 4.340 0.000 0.000 0.266 37 Q C -0.135 175.929 176.000 0.107 0.000 1.021 37 Q CA -0.698 55.169 55.803 0.107 0.000 0.784 37 Q CB 2.193 30.986 28.738 0.091 0.000 1.243 37 Q HN 0.782 nan 8.270 nan 0.000 0.465 38 A N 2.914 125.793 122.820 0.099 0.000 2.584 38 A HA -0.078 4.242 4.320 0.000 0.000 0.239 38 A C 0.429 178.070 177.584 0.095 0.000 1.043 38 A CA 0.693 52.779 52.037 0.081 0.000 0.756 38 A CB -0.298 18.742 19.000 0.067 0.000 0.963 38 A HN 1.066 nan 8.150 nan 0.000 0.511 39 N N 0.167 118.939 118.700 0.120 0.000 2.857 39 N HA -0.271 4.469 4.740 0.000 0.000 0.242 39 N C 0.787 176.405 175.510 0.180 0.000 0.983 39 N CA 2.264 55.418 53.050 0.173 0.000 0.934 39 N CB -0.823 37.736 38.487 0.121 0.000 1.115 39 N HN 0.853 nan 8.380 nan 0.000 0.593 40 Q N -1.046 118.842 119.800 0.147 0.000 2.631 40 Q HA 0.225 4.565 4.340 0.000 0.000 0.220 40 Q C 0.044 176.120 176.000 0.128 0.000 0.819 40 Q CA 0.543 56.423 55.803 0.129 0.000 0.914 40 Q CB 0.734 29.530 28.738 0.098 0.000 1.248 40 Q HN 0.452 nan 8.270 nan 0.000 0.629 41 K N -0.374 120.098 120.400 0.120 0.000 2.579 41 K HA 0.643 4.963 4.320 0.000 0.000 0.284 41 K C -1.706 174.964 176.600 0.117 0.000 0.990 41 K CA -0.767 55.591 56.287 0.118 0.000 0.880 41 K CB 2.046 34.613 32.500 0.111 0.000 1.488 41 K HN 0.075 nan 8.250 nan 0.000 0.425 42 I N 1.323 121.959 120.570 0.111 0.000 2.752 42 I HA 0.474 4.644 4.170 0.000 0.000 0.295 42 I C -1.836 174.320 176.117 0.064 0.000 1.219 42 I CA -1.060 60.300 61.300 0.100 0.000 1.030 42 I CB 2.414 40.480 38.000 0.110 0.000 1.259 42 I HN 0.518 nan 8.210 nan 0.000 0.423 43 V N 6.536 126.465 119.914 0.026 0.000 2.525 43 V HA 0.918 5.038 4.120 0.000 0.000 0.299 43 V C -0.210 175.855 176.094 -0.049 0.000 1.034 43 V CA -0.213 62.040 62.300 -0.079 0.000 0.863 43 V CB 1.147 32.917 31.823 -0.088 0.000 0.999 43 V HN 0.881 nan 8.190 nan 0.000 0.423 44 A N 4.410 127.209 122.820 -0.036 0.000 2.552 44 A HA 1.084 5.404 4.320 0.000 0.000 0.288 44 A C -1.617 176.011 177.584 0.073 0.000 1.193 44 A CA -0.616 51.439 52.037 0.029 0.000 0.713 44 A CB 2.267 21.273 19.000 0.010 0.000 1.305 44 A HN 1.582 nan 8.150 nan 0.000 0.424 45 Y N -1.371 118.837 120.300 -0.153 0.000 2.638 45 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 45 Y C -1.036 174.727 175.900 -0.229 0.000 1.155 45 Y CA -1.043 56.861 58.100 -0.327 0.000 1.046 45 Y CB 1.382 39.679 38.460 -0.271 0.000 1.303 45 Y HN 0.759 nan 8.280 nan 0.000 0.460 46 K N 2.552 122.798 120.400 -0.256 0.000 2.471 46 K HA 0.446 4.766 4.320 0.000 0.000 0.252 46 K C -1.533 175.007 176.600 -0.100 0.000 0.938 46 K CA -0.750 55.427 56.287 -0.183 0.000 0.796 46 K CB 1.252 33.702 32.500 -0.083 0.000 1.161 46 K HN 0.876 nan 8.250 nan 0.000 0.425 47 N N 3.275 121.956 118.700 -0.032 0.000 2.530 47 N HA 0.264 5.004 4.740 0.000 0.000 0.277 47 N C -0.490 174.993 175.510 -0.044 0.000 1.168 47 N CA -0.112 52.947 53.050 0.015 0.000 0.979 47 N CB 0.649 39.178 38.487 0.070 0.000 1.141 47 N HN 0.451 nan 8.380 nan 0.000 0.459 48 I N 0.820 121.375 120.570 -0.025 0.000 2.389 48 I HA 0.245 4.415 4.170 0.000 0.000 0.288 48 I C 0.602 176.785 176.117 0.110 0.000 0.999 48 I CA -0.343 60.974 61.300 0.027 0.000 1.129 48 I CB 0.909 38.908 38.000 -0.001 0.000 1.288 48 I HN 0.288 nan 8.210 nan 0.000 0.444 49 T N 4.372 119.040 114.554 0.190 0.000 2.907 49 T HA 0.359 4.709 4.350 0.000 0.000 0.292 49 T C 0.670 175.472 174.700 0.170 0.000 1.043 49 T CA -0.404 61.788 62.100 0.154 0.000 1.003 49 T CB 1.088 70.043 68.868 0.145 0.000 1.084 49 T HN 0.371 nan 8.240 nan 0.000 0.483 50 F N 3.866 123.768 119.950 -0.080 0.000 2.216 50 F HA 0.043 4.570 4.527 0.000 0.000 0.300 50 F C 1.653 177.512 175.800 0.098 0.000 1.085 50 F CA 1.303 59.202 58.000 -0.170 0.000 1.326 50 F CB -0.131 38.783 39.000 -0.143 0.000 1.027 50 F HN 0.619 nan 8.300 nan 0.000 0.497 51 N N 1.841 120.644 118.700 0.170 0.000 2.747 51 N HA -0.056 4.684 4.740 0.000 0.000 0.252 51 N C -1.156 174.427 175.510 0.122 0.000 1.352 51 N CA 0.310 53.431 53.050 0.118 0.000 0.960 51 N CB -0.686 37.891 38.487 0.150 0.000 1.303 51 N HN 0.437 nan 8.380 nan 0.000 0.518 52 E N -1.019 119.270 120.200 0.148 0.000 2.210 52 E HA 0.051 4.401 4.350 0.000 0.000 0.266 52 E C -0.091 176.542 176.600 0.054 0.000 0.883 52 E CA -0.612 55.886 56.400 0.164 0.000 0.761 52 E CB 1.525 31.368 29.700 0.239 0.000 1.156 52 E HN 0.161 nan 8.360 nan 0.000 0.412 53 D N 1.908 122.326 120.400 0.030 0.000 2.133 53 D HA -0.188 4.452 4.640 0.000 0.000 0.195 53 D C 1.663 177.902 176.300 -0.101 0.000 0.997 53 D CA 1.063 55.052 54.000 -0.018 0.000 0.840 53 D CB 0.139 40.949 40.800 0.018 0.000 0.947 53 D HN 0.276 nan 8.370 nan 0.000 0.452 54 V N -0.512 119.282 119.914 -0.200 0.000 2.546 54 V HA -0.237 3.883 4.120 0.000 0.000 0.254 54 V C 1.793 177.682 176.094 -0.342 0.000 1.076 54 V CA 1.595 63.693 62.300 -0.337 0.000 1.087 54 V CB -0.661 30.848 31.823 -0.523 0.000 0.674 54 V HN 0.281 nan 8.190 nan 0.000 0.470 55 F N 0.004 119.867 119.950 -0.145 0.000 2.604 55 F HA -0.013 4.514 4.527 0.000 0.000 0.298 55 F C 2.252 177.963 175.800 -0.148 0.000 1.131 55 F CA 0.877 58.784 58.000 -0.155 0.000 1.457 55 F CB -0.264 38.577 39.000 -0.264 0.000 1.095 55 F HN 0.244 nan 8.300 nan 0.000 0.574 56 N N 0.152 118.853 118.700 0.002 0.000 2.244 56 N HA -0.091 4.649 4.740 0.000 0.000 0.183 56 N C 1.975 177.504 175.510 0.030 0.000 1.016 56 N CA 1.414 54.471 53.050 0.012 0.000 0.866 56 N CB -0.318 38.166 38.487 -0.006 0.000 0.980 56 N HN 0.324 nan 8.380 nan 0.000 0.430 57 G N -2.059 106.734 108.800 -0.013 0.000 3.228 57 G HA2 -0.002 3.958 3.960 0.000 0.000 0.245 57 G HA3 -0.002 3.958 3.960 0.000 0.000 0.245 57 G C -0.165 174.673 174.900 -0.104 0.000 1.051 57 G CA -0.111 44.976 45.100 -0.022 0.000 0.809 57 G HN 0.303 nan 8.290 nan 0.000 0.531 58 H N -0.265 118.630 119.070 -0.291 0.000 2.429 58 H HA 0.559 5.115 4.556 0.000 0.000 0.231 58 H C -1.369 173.734 175.328 -0.374 0.000 1.416 58 H CA -0.675 54.919 56.048 -0.757 0.000 1.443 58 H CB -0.183 29.125 29.762 -0.756 0.000 1.591 58 H HN 0.021 nan 8.280 nan 0.000 0.507 59 F N 1.746 121.715 119.950 0.031 0.000 2.593 59 F HA 0.453 4.980 4.527 0.000 0.000 0.320 59 F C -2.133 173.704 175.800 0.063 0.000 1.060 59 F CA -2.894 55.093 58.000 -0.022 0.000 0.940 59 F CB 1.343 40.274 39.000 -0.116 0.000 1.268 59 F HN 0.202 nan 8.300 nan 0.000 0.475 60 P HA -0.074 nan 4.420 nan 0.000 0.262 60 P C -0.284 177.117 177.300 0.169 0.000 1.182 60 P CA 0.591 63.798 63.100 0.179 0.000 0.761 60 P CB 0.401 32.180 31.700 0.131 0.000 0.795 61 N N 0.039 118.840 118.700 0.168 0.000 2.782 61 N HA -0.213 4.527 4.740 0.000 0.000 0.251 61 N C -0.068 175.517 175.510 0.124 0.000 1.101 61 N CA 1.301 54.425 53.050 0.125 0.000 0.764 61 N CB -1.021 37.513 38.487 0.079 0.000 1.122 61 N HN 0.549 nan 8.380 nan 0.000 0.561 62 K N -0.207 120.303 120.400 0.184 0.000 2.792 62 K HA 0.174 4.494 4.320 0.000 0.000 0.264 62 K C -2.948 173.819 176.600 0.278 0.000 1.373 62 K CA -0.787 55.611 56.287 0.185 0.000 0.940 62 K CB 0.867 33.451 32.500 0.139 0.000 1.377 62 K HN -0.153 nan 8.250 nan 0.000 0.527 63 P HA 0.255 nan 4.420 nan 0.000 0.276 63 P C -0.626 176.901 177.300 0.379 0.000 1.253 63 P CA -0.043 63.239 63.100 0.303 0.000 0.766 63 P CB 0.683 32.368 31.700 -0.025 0.000 0.845 64 I N 4.160 125.102 120.570 0.620 0.000 2.548 64 I HA 0.223 4.393 4.170 0.000 0.000 0.287 64 I C 0.006 176.492 176.117 0.615 0.000 1.103 64 I CA -1.077 60.563 61.300 0.567 0.000 1.049 64 I CB 1.740 40.000 38.000 0.433 0.000 1.232 64 I HN 0.170 nan 8.210 nan 0.000 0.429 65 F N 8.843 129.032 119.950 0.398 0.000 2.578 65 F HA 0.254 4.781 4.527 0.000 0.000 0.381 65 F C -1.911 173.826 175.800 -0.105 0.000 1.069 65 F CA -1.613 56.409 58.000 0.036 0.000 1.231 65 F CB 0.405 39.476 39.000 0.118 0.000 1.086 65 F HN 0.226 nan 8.300 nan 0.000 0.564 66 P HA 0.024 nan 4.420 nan 0.000 0.262 66 P C 0.600 177.613 177.300 -0.480 0.000 1.182 66 P CA 0.603 63.178 63.100 -0.876 0.000 0.761 66 P CB 0.711 31.744 31.700 -1.111 0.000 0.795 67 G N 2.705 111.245 108.800 -0.433 0.000 2.440 67 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 67 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 67 G C 1.369 176.183 174.900 -0.144 0.000 1.154 67 G CA 1.080 45.851 45.100 -0.549 0.000 0.767 67 G HN 0.498 nan 8.290 nan 0.000 0.552 68 V N -0.744 119.046 119.914 -0.205 0.000 2.568 68 V HA -0.038 4.082 4.120 0.000 0.000 0.253 68 V C 2.585 178.651 176.094 -0.046 0.000 1.072 68 V CA 1.513 63.777 62.300 -0.060 0.000 1.084 68 V CB -0.497 31.242 31.823 -0.140 0.000 0.676 68 V HN 0.341 nan 8.190 nan 0.000 0.469 69 L N -0.665 120.462 121.223 -0.161 0.000 2.240 69 L HA 0.074 4.414 4.340 0.000 0.000 0.211 69 L C 2.586 179.596 176.870 0.234 0.000 1.106 69 L CA 1.205 55.988 54.840 -0.094 0.000 0.793 69 L CB -0.367 41.384 42.059 -0.513 0.000 0.927 69 L HN 0.285 nan 8.230 nan 0.000 0.446 70 I N -0.637 120.134 120.570 0.335 0.000 2.226 70 I HA -0.248 3.922 4.170 0.000 0.000 0.245 70 I C 2.405 178.721 176.117 0.331 0.000 1.100 70 I CA 1.035 62.625 61.300 0.483 0.000 1.374 70 I CB -0.263 38.052 38.000 0.524 0.000 1.057 70 I HN 0.018 nan 8.210 nan 0.000 0.413 71 V N 0.674 120.757 119.914 0.282 0.000 2.427 71 V HA -0.236 3.884 4.120 0.000 0.000 0.248 71 V C 2.494 178.732 176.094 0.240 0.000 1.051 71 V CA 1.942 64.378 62.300 0.227 0.000 1.048 71 V CB -0.600 31.337 31.823 0.189 0.000 0.666 71 V HN 0.417 nan 8.190 nan 0.000 0.456 72 E N 1.372 121.694 120.200 0.204 0.000 2.072 72 E HA -0.118 4.232 4.350 0.000 0.000 0.191 72 E C 2.216 178.818 176.600 0.002 0.000 0.985 72 E CA 1.698 58.229 56.400 0.219 0.000 0.801 72 E CB -0.815 28.968 29.700 0.138 0.000 0.750 72 E HN 0.434 nan 8.360 nan 0.000 0.452 73 G N 0.219 108.975 108.800 -0.074 0.000 2.422 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 73 G C 1.630 175.950 174.900 -0.966 0.000 1.146 73 G CA 1.078 45.900 45.100 -0.463 0.000 0.769 73 G HN 0.271 nan 8.290 nan 0.000 0.547 74 M N 0.739 119.979 119.600 -0.599 0.000 2.132 74 M HA 0.063 4.543 4.480 0.000 0.000 0.263 74 M C 3.028 179.184 176.300 -0.241 0.000 1.065 74 M CA 1.329 56.391 55.300 -0.397 0.000 1.122 74 M CB -0.158 32.416 32.600 -0.044 0.000 1.365 74 M HN 0.288 nan 8.290 nan 0.000 0.411 75 A N -0.082 122.647 122.820 -0.152 0.000 1.972 75 A HA -0.187 4.133 4.320 0.000 0.000 0.219 75 A C 1.986 179.415 177.584 -0.257 0.000 1.169 75 A CA 1.427 53.321 52.037 -0.240 0.000 0.635 75 A CB -0.596 18.112 19.000 -0.486 0.000 0.810 75 A HN 0.569 nan 8.150 nan 0.000 0.446 76 Q N -0.491 119.132 119.800 -0.294 0.000 2.230 76 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 76 Q C 2.281 178.152 176.000 -0.215 0.000 0.963 76 Q CA 1.395 57.001 55.803 -0.329 0.000 0.866 76 Q CB -0.067 28.381 28.738 -0.483 0.000 0.931 76 Q HN 0.652 nan 8.270 nan 0.000 0.452 77 S N 0.292 115.849 115.700 -0.239 0.000 2.387 77 S HA -0.085 4.385 4.470 0.000 0.000 0.226 77 S C 1.918 176.502 174.600 -0.026 0.000 1.026 77 S CA 1.023 59.153 58.200 -0.118 0.000 0.972 77 S CB -0.375 62.754 63.200 -0.119 0.000 0.814 77 S HN 0.610 nan 8.310 nan 0.000 0.477 78 G N 1.477 110.237 108.800 -0.067 0.000 2.418 78 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 78 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 78 G C 1.468 176.318 174.900 -0.083 0.000 1.158 78 G CA 0.911 45.983 45.100 -0.046 0.000 0.771 78 G HN 0.548 nan 8.290 nan 0.000 0.545 79 G N 0.533 109.296 108.800 -0.062 0.000 2.476 79 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 79 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 79 G C 1.643 176.617 174.900 0.125 0.000 1.164 79 G CA 1.003 46.126 45.100 0.037 0.000 0.768 79 G HN 0.365 nan 8.290 nan 0.000 0.560 80 F N 0.800 120.695 119.950 -0.091 0.000 2.126 80 F HA -0.070 4.457 4.527 0.000 0.000 0.299 80 F C 2.327 178.046 175.800 -0.136 0.000 1.096 80 F CA 1.536 59.452 58.000 -0.139 0.000 1.255 80 F CB -0.228 38.656 39.000 -0.194 0.000 0.997 80 F HN 0.136 nan 8.300 nan 0.000 0.479 81 L N 0.833 122.058 121.223 0.003 0.000 1.994 81 L HA -0.087 4.253 4.340 0.000 0.000 0.208 81 L C 2.511 179.103 176.870 -0.463 0.000 1.071 81 L CA 2.236 56.999 54.840 -0.128 0.000 0.745 81 L CB -1.513 40.522 42.059 -0.039 0.000 0.892 81 L HN 0.150 nan 8.230 nan 0.000 0.431 82 A N -0.980 121.392 122.820 -0.746 0.000 1.883 82 A HA -0.240 4.080 4.320 0.000 0.000 0.217 82 A C 2.176 179.155 177.584 -1.008 0.000 1.186 82 A CA 2.094 53.167 52.037 -1.606 0.000 0.624 82 A CB -1.204 16.734 19.000 -1.771 0.000 0.822 82 A HN 0.476 nan 8.150 nan 0.000 0.444 83 F N 1.005 120.580 119.950 -0.624 0.000 2.046 83 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 83 F C 3.081 178.690 175.800 -0.318 0.000 1.123 83 F CA 2.342 60.150 58.000 -0.319 0.000 1.199 83 F CB -0.854 37.972 39.000 -0.290 0.000 0.972 83 F HN 0.386 nan 8.300 nan 0.000 0.474 84 T N -3.416 110.954 114.554 -0.306 0.000 2.821 84 T HA -0.138 4.212 4.350 0.000 0.000 0.267 84 T C 2.080 176.683 174.700 -0.162 0.000 1.046 84 T CA 1.428 63.372 62.100 -0.260 0.000 1.139 84 T CB -0.770 67.859 68.868 -0.398 0.000 0.871 84 T HN 0.131 nan 8.240 nan 0.000 0.454 85 S N 1.501 117.053 115.700 -0.247 0.000 2.368 85 S HA 0.054 4.524 4.470 0.000 0.000 0.225 85 S C 1.851 176.335 174.600 -0.193 0.000 1.030 85 S CA 0.766 58.870 58.200 -0.161 0.000 0.999 85 S CB -0.509 62.613 63.200 -0.129 0.000 0.844 85 S HN 0.225 nan 8.310 nan 0.000 0.459 86 L N -0.133 120.845 121.223 -0.407 0.000 2.072 86 L HA 0.068 4.408 4.340 0.000 0.000 0.205 86 L C 1.131 177.616 176.870 -0.641 0.000 1.079 86 L CA 1.474 55.901 54.840 -0.688 0.000 0.752 86 L CB -0.364 40.861 42.059 -1.390 0.000 0.906 86 L HN 0.502 nan 8.230 nan 0.000 0.436 87 W N -1.139 120.107 121.300 -0.090 0.000 2.252 87 W HA 0.535 5.195 4.660 0.000 0.000 0.338 87 W C 0.953 177.451 176.519 -0.036 0.000 0.914 87 W CA 0.262 57.574 57.345 -0.055 0.000 1.754 87 W CB -0.986 28.434 29.460 -0.066 0.000 1.135 87 W HN 0.185 nan 8.180 nan 0.000 0.531 88 G N 2.090 110.971 108.800 0.134 0.000 2.641 88 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 88 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 88 G C -0.871 174.112 174.900 0.138 0.000 1.315 88 G CA -0.428 44.754 45.100 0.137 0.000 0.907 88 G HN 0.117 nan 8.290 nan 0.000 0.572 89 F N 2.622 122.614 119.950 0.070 0.000 2.464 89 F HA 0.493 5.020 4.527 0.000 0.000 0.353 89 F C 0.353 176.195 175.800 0.070 0.000 1.191 89 F CA 0.113 58.150 58.000 0.060 0.000 1.147 89 F CB 0.523 39.624 39.000 0.167 0.000 1.294 89 F HN 0.395 nan 8.300 nan 0.000 0.583 90 D N 8.043 128.325 120.400 -0.196 0.000 2.346 90 D HA 0.254 4.894 4.640 0.000 0.000 0.255 90 D C -2.261 173.899 176.300 -0.234 0.000 1.276 90 D CA -1.785 52.145 54.000 -0.117 0.000 0.941 90 D CB 1.869 42.648 40.800 -0.035 0.000 1.199 90 D HN 0.193 nan 8.370 nan 0.000 0.537 91 P HA -0.087 nan 4.420 nan 0.000 0.217 91 P C 1.143 178.348 177.300 -0.159 0.000 1.150 91 P CA 0.633 63.607 63.100 -0.209 0.000 0.832 91 P CB 0.420 32.050 31.700 -0.118 0.000 0.787 92 E N -0.646 119.479 120.200 -0.124 0.000 2.265 92 E HA -0.154 4.196 4.350 0.000 0.000 0.196 92 E C 1.453 177.944 176.600 -0.182 0.000 0.996 92 E CA 0.862 57.189 56.400 -0.121 0.000 0.832 92 E CB -0.097 29.552 29.700 -0.085 0.000 0.756 92 E HN 0.108 nan 8.360 nan 0.000 0.491 93 I N 0.316 120.727 120.570 -0.266 0.000 2.628 93 I HA -0.012 4.158 4.170 0.000 0.000 0.255 93 I C 2.462 178.333 176.117 -0.410 0.000 1.119 93 I CA 0.814 61.853 61.300 -0.435 0.000 1.448 93 I CB -1.312 36.231 38.000 -0.762 0.000 1.133 93 I HN 0.037 nan 8.210 nan 0.000 0.438 94 A N 1.457 124.104 122.820 -0.289 0.000 1.892 94 A HA -0.301 4.019 4.320 0.000 0.000 0.218 94 A C 2.272 179.795 177.584 -0.102 0.000 1.188 94 A CA 2.420 54.395 52.037 -0.104 0.000 0.631 94 A CB -0.650 18.214 19.000 -0.228 0.000 0.822 94 A HN 0.337 nan 8.150 nan 0.000 0.447 95 K N 0.278 120.592 120.400 -0.144 0.000 2.228 95 K HA -0.174 4.146 4.320 0.000 0.000 0.205 95 K C 1.556 178.103 176.600 -0.088 0.000 1.045 95 K CA 2.327 58.548 56.287 -0.111 0.000 0.931 95 K CB -0.767 31.672 32.500 -0.103 0.000 0.727 95 K HN 0.551 nan 8.250 nan 0.000 0.458 96 T N -2.401 112.089 114.554 -0.106 0.000 3.206 96 T HA 0.295 4.645 4.350 0.000 0.000 0.253 96 T C -0.240 174.425 174.700 -0.059 0.000 1.042 96 T CA -0.593 61.453 62.100 -0.089 0.000 0.931 96 T CB 0.014 68.810 68.868 -0.119 0.000 1.029 96 T HN -0.021 nan 8.240 nan 0.000 0.564 97 K N 1.163 121.563 120.400 -0.001 0.000 2.385 97 K HA 0.773 5.093 4.320 0.000 0.000 0.248 97 K C -0.490 176.183 176.600 0.121 0.000 0.955 97 K CA -0.946 55.385 56.287 0.073 0.000 0.816 97 K CB 2.192 34.765 32.500 0.123 0.000 1.250 97 K HN 0.441 nan 8.250 nan 0.000 0.434 98 I N -2.592 118.032 120.570 0.090 0.000 3.108 98 I HA 0.737 4.907 4.170 0.000 0.000 0.312 98 I C -0.968 175.199 176.117 0.084 0.000 1.095 98 I CA -1.310 60.015 61.300 0.042 0.000 1.000 98 I CB 2.089 40.077 38.000 -0.021 0.000 1.229 98 I HN 0.100 nan 8.210 nan 0.000 0.454 99 V N 2.254 122.191 119.914 0.040 0.000 2.487 99 V HA 0.767 4.887 4.120 0.000 0.000 0.298 99 V C 0.017 176.129 176.094 0.031 0.000 1.028 99 V CA -0.434 61.906 62.300 0.067 0.000 0.860 99 V CB 1.372 33.289 31.823 0.157 0.000 0.991 99 V HN 0.939 nan 8.190 nan 0.000 0.427 100 A N 4.504 127.342 122.820 0.031 0.000 2.303 100 A HA 0.791 5.112 4.320 0.000 0.000 0.320 100 A C -0.836 176.799 177.584 0.085 0.000 1.192 100 A CA -0.441 51.636 52.037 0.067 0.000 0.821 100 A CB 0.504 19.542 19.000 0.063 0.000 1.188 100 A HN 0.609 nan 8.150 nan 0.000 0.492 101 F N 2.564 122.545 119.950 0.051 0.000 2.543 101 F HA 0.185 4.712 4.527 -0.000 0.000 0.375 101 F C 1.389 177.214 175.800 0.041 0.000 1.075 101 F CA 0.417 58.447 58.000 0.049 0.000 1.225 101 F CB 0.791 39.816 39.000 0.041 0.000 1.099 101 F HN 0.675 nan 8.300 nan 0.000 0.561 102 M N 1.398 121.173 119.600 0.291 0.000 2.556 102 M HA 0.079 4.559 4.480 0.000 0.000 0.259 102 M C 0.404 176.810 176.300 0.176 0.000 1.175 102 M CA 0.802 56.212 55.300 0.182 0.000 1.202 102 M CB 0.222 32.894 32.600 0.119 0.000 1.298 102 M HN 0.627 nan 8.290 nan 0.000 0.492 103 T N -1.160 113.524 114.554 0.215 0.000 2.864 103 T HA 0.736 5.086 4.350 0.000 0.000 0.299 103 T C -0.797 174.016 174.700 0.188 0.000 1.166 103 T CA -0.854 61.334 62.100 0.146 0.000 1.007 103 T CB 2.332 71.257 68.868 0.095 0.000 1.219 103 T HN 0.117 nan 8.240 nan 0.000 0.506 104 I N 0.954 121.576 120.570 0.088 0.000 2.607 104 I HA 0.510 4.680 4.170 0.000 0.000 0.290 104 I C -1.304 174.836 176.117 0.039 0.000 1.129 104 I CA -0.767 60.576 61.300 0.072 0.000 1.042 104 I CB 2.231 40.198 38.000 -0.056 0.000 1.242 104 I HN 0.668 nan 8.210 nan 0.000 0.421 105 D N 5.372 125.799 120.400 0.043 0.000 2.645 105 D HA 0.275 4.915 4.640 0.000 0.000 0.228 105 D C -0.828 175.474 176.300 0.004 0.000 1.148 105 D CA -0.643 53.370 54.000 0.021 0.000 0.860 105 D CB 2.521 43.338 40.800 0.027 0.000 1.548 105 D HN 0.433 nan 8.370 nan 0.000 0.460 106 K N -0.113 120.282 120.400 -0.008 0.000 3.730 106 K HA -0.169 4.151 4.320 0.000 0.000 0.276 106 K C -0.125 176.440 176.600 -0.059 0.000 0.904 106 K CA 0.140 56.413 56.287 -0.023 0.000 0.741 106 K CB -1.410 31.083 32.500 -0.011 0.000 1.542 106 K HN 0.270 nan 8.250 nan 0.000 0.446 107 V N -0.374 119.480 119.914 -0.101 0.000 2.472 107 V HA 0.516 4.636 4.120 0.000 0.000 0.290 107 V C -0.345 175.564 176.094 -0.308 0.000 1.037 107 V CA -0.569 61.592 62.300 -0.231 0.000 0.908 107 V CB 1.440 33.087 31.823 -0.293 0.000 0.985 107 V HN 0.353 nan 8.190 nan 0.000 0.454 108 K N 5.817 125.987 120.400 -0.384 0.000 2.443 108 K HA 0.514 4.834 4.320 0.000 0.000 0.252 108 K C -1.748 174.622 176.600 -0.383 0.000 0.933 108 K CA -0.277 55.846 56.287 -0.273 0.000 0.792 108 K CB 2.513 34.953 32.500 -0.099 0.000 1.185 108 K HN 0.681 nan 8.250 nan 0.000 0.425 109 F N 2.480 122.469 119.950 0.065 0.000 2.361 109 F HA 0.380 4.907 4.527 0.000 0.000 0.364 109 F C 1.506 177.349 175.800 0.072 0.000 1.117 109 F CA -0.588 57.459 58.000 0.079 0.000 1.071 109 F CB 1.222 40.274 39.000 0.088 0.000 1.188 109 F HN 0.383 nan 8.300 nan 0.000 0.464 110 R N 1.895 122.515 120.500 0.198 0.000 2.105 110 R HA 0.287 4.627 4.340 0.000 0.000 0.214 110 R C -0.305 176.079 176.300 0.140 0.000 1.091 110 R CA 0.599 56.781 56.100 0.137 0.000 1.007 110 R CB 0.308 30.660 30.300 0.087 0.000 0.912 110 R HN 0.387 nan 8.270 nan 0.000 0.450 111 I N 1.861 122.525 120.570 0.157 0.000 2.545 111 I HA 0.256 4.426 4.170 0.000 0.000 0.292 111 I C -2.340 173.878 176.117 0.168 0.000 1.040 111 I CA -2.793 58.589 61.300 0.137 0.000 1.068 111 I CB 2.060 40.124 38.000 0.105 0.000 1.251 111 I HN -0.080 nan 8.210 nan 0.000 0.424 112 P HA 0.163 nan 4.420 nan 0.000 0.275 112 P C -0.780 176.630 177.300 0.183 0.000 1.227 112 P CA -0.174 63.031 63.100 0.175 0.000 0.781 112 P CB 1.070 32.865 31.700 0.158 0.000 0.906 113 V N 3.645 123.698 119.914 0.231 0.000 2.383 113 V HA 0.363 4.483 4.120 0.000 0.000 0.275 113 V C 1.018 177.286 176.094 0.290 0.000 1.036 113 V CA 0.062 62.502 62.300 0.233 0.000 0.889 113 V CB 0.974 32.956 31.823 0.264 0.000 0.985 113 V HN 0.843 nan 8.190 nan 0.000 0.459 114 T N 3.747 118.424 114.554 0.205 0.000 2.926 114 T HA 0.654 5.004 4.350 0.000 0.000 0.289 114 T C -3.047 171.711 174.700 0.098 0.000 1.054 114 T CA -2.688 59.521 62.100 0.181 0.000 1.015 114 T CB 2.189 71.122 68.868 0.108 0.000 1.167 114 T HN 0.323 nan 8.240 nan 0.000 0.526 115 P HA 0.343 nan 4.420 nan 0.000 0.264 115 P C 1.025 178.323 177.300 -0.004 0.000 1.193 115 P CA 1.398 64.459 63.100 -0.065 0.000 0.763 115 P CB 0.345 31.934 31.700 -0.185 0.000 0.810 116 G N 2.177 110.988 108.800 0.017 0.000 2.339 116 G HA2 -0.161 3.799 3.960 0.000 0.000 0.209 116 G HA3 -0.161 3.799 3.960 0.000 0.000 0.209 116 G C -0.058 174.849 174.900 0.011 0.000 1.015 116 G CA -0.416 44.692 45.100 0.013 0.000 0.635 116 G HN 0.491 nan 8.290 nan 0.000 0.499 117 D N 0.474 120.883 120.400 0.015 0.000 2.382 117 D HA 0.445 5.085 4.640 0.000 0.000 0.240 117 D C 0.747 177.035 176.300 -0.020 0.000 1.146 117 D CA 0.050 54.051 54.000 0.001 0.000 0.897 117 D CB 0.799 41.608 40.800 0.015 0.000 1.197 117 D HN 0.440 nan 8.370 nan 0.000 0.432 118 R N 2.012 122.488 120.500 -0.041 0.000 2.332 118 R HA 0.225 4.565 4.340 0.000 0.000 0.306 118 R C -0.871 175.372 176.300 -0.095 0.000 1.117 118 R CA -0.820 55.248 56.100 -0.054 0.000 1.108 118 R CB -0.038 30.193 30.300 -0.116 0.000 1.126 118 R HN 0.190 nan 8.270 nan 0.000 0.548 119 L N 3.585 124.720 121.223 -0.147 0.000 2.530 119 L HA 0.112 4.452 4.340 0.000 0.000 0.273 119 L C -0.236 176.373 176.870 -0.434 0.000 1.141 119 L CA 0.941 55.621 54.840 -0.266 0.000 0.905 119 L CB 0.558 42.400 42.059 -0.361 0.000 1.202 119 L HN 0.588 nan 8.230 nan 0.000 0.473 120 E N 4.304 124.333 120.200 -0.285 0.000 2.156 120 E HA 0.248 4.598 4.350 0.000 0.000 0.279 120 E C -1.461 175.013 176.600 -0.209 0.000 0.965 120 E CA -0.590 55.651 56.400 -0.264 0.000 0.789 120 E CB 0.710 30.379 29.700 -0.052 0.000 1.098 120 E HN 0.560 nan 8.360 nan 0.000 0.397 121 Y N 3.065 123.318 120.300 -0.080 0.000 2.335 121 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 121 Y C 0.106 175.875 175.900 -0.219 0.000 0.987 121 Y CA -0.925 57.142 58.100 -0.055 0.000 1.140 121 Y CB 1.055 39.495 38.460 -0.035 0.000 1.173 121 Y HN 0.400 nan 8.280 nan 0.000 0.486 122 H N 5.452 124.640 119.070 0.197 0.000 2.646 122 H HA 0.506 5.062 4.556 0.000 0.000 0.328 122 H C -1.133 174.262 175.328 0.112 0.000 0.998 122 H CA -0.622 55.501 56.048 0.125 0.000 1.225 122 H CB 1.825 31.639 29.762 0.087 0.000 1.457 122 H HN 0.604 nan 8.280 nan 0.000 0.505 123 L N 2.925 124.257 121.223 0.181 0.000 2.422 123 L HA 0.325 4.665 4.340 0.000 0.000 0.264 123 L C -0.248 176.699 176.870 0.129 0.000 0.984 123 L CA -0.739 54.185 54.840 0.140 0.000 0.819 123 L CB 2.810 44.932 42.059 0.106 0.000 1.330 123 L HN 0.648 nan 8.230 nan 0.000 0.410 124 E N 1.513 121.784 120.200 0.118 0.000 2.256 124 E HA 0.627 4.977 4.350 0.000 0.000 0.267 124 E C -1.354 175.318 176.600 0.120 0.000 0.892 124 E CA -1.011 55.457 56.400 0.113 0.000 0.775 124 E CB 2.378 32.134 29.700 0.092 0.000 1.207 124 E HN 0.175 nan 8.360 nan 0.000 0.420 125 V N 3.903 123.901 119.914 0.140 0.000 2.508 125 V HA 0.023 4.143 4.120 0.000 0.000 0.281 125 V C 1.004 177.158 176.094 0.099 0.000 1.041 125 V CA -0.072 62.328 62.300 0.165 0.000 1.016 125 V CB 0.504 32.469 31.823 0.237 0.000 0.984 125 V HN 0.741 nan 8.190 nan 0.000 0.478 126 L N 3.302 124.570 121.223 0.076 0.000 2.298 126 L HA 0.350 4.690 4.340 0.000 0.000 0.209 126 L C 0.889 177.745 176.870 -0.022 0.000 1.084 126 L CA 0.641 55.498 54.840 0.029 0.000 0.816 126 L CB 0.030 42.108 42.059 0.032 0.000 0.967 126 L HN 0.663 nan 8.230 nan 0.000 0.460 127 K N -0.172 120.203 120.400 -0.042 0.000 2.675 127 K HA 0.299 4.619 4.320 0.000 0.000 0.280 127 K C -1.906 174.565 176.600 -0.215 0.000 0.993 127 K CA -0.633 55.555 56.287 -0.164 0.000 0.863 127 K CB 1.542 33.961 32.500 -0.136 0.000 1.438 127 K HN 0.164 nan 8.250 nan 0.000 0.389 128 H N 0.412 119.222 119.070 -0.434 0.000 3.112 128 H HA 0.639 5.195 4.556 0.000 0.000 0.347 128 H C -1.916 173.031 175.328 -0.635 0.000 1.188 128 H CA -0.920 54.649 56.048 -0.799 0.000 1.240 128 H CB 1.723 30.474 29.762 -1.686 0.000 1.920 128 H HN 0.489 nan 8.280 nan 0.000 0.535 129 K N 3.281 123.436 120.400 -0.409 0.000 2.731 129 K HA 0.531 4.851 4.320 0.000 0.000 0.257 129 K C 0.592 177.102 176.600 -0.150 0.000 1.032 129 K CA 0.524 56.664 56.287 -0.244 0.000 0.983 129 K CB 0.883 33.262 32.500 -0.201 0.000 1.248 129 K HN 1.420 nan 8.250 nan 0.000 0.484 130 G N 3.457 112.199 108.800 -0.096 0.000 2.523 130 G HA2 -0.315 3.645 3.960 0.000 0.000 0.271 130 G HA3 -0.315 3.645 3.960 0.000 0.000 0.271 130 G C 0.569 175.511 174.900 0.071 0.000 1.146 130 G CA 0.178 45.263 45.100 -0.024 0.000 0.961 130 G HN 0.447 nan 8.290 nan 0.000 0.549 131 M N 0.669 120.318 119.600 0.082 0.000 2.506 131 M HA 0.316 4.796 4.480 0.000 0.000 0.260 131 M C 1.524 177.983 176.300 0.265 0.000 1.104 131 M CA 0.685 56.069 55.300 0.141 0.000 1.112 131 M CB -0.704 31.938 32.600 0.069 0.000 1.401 131 M HN 0.370 nan 8.290 nan 0.000 0.473 132 I N -0.010 120.657 120.570 0.162 0.000 2.371 132 I HA 0.041 4.211 4.170 0.000 0.000 0.290 132 I C -1.082 175.101 176.117 0.110 0.000 1.028 132 I CA -0.191 61.197 61.300 0.147 0.000 1.345 132 I CB 0.468 38.488 38.000 0.034 0.000 1.407 132 I HN 0.106 nan 8.210 nan 0.000 0.501 133 W N 4.969 126.251 121.300 -0.031 0.000 2.781 133 W HA 0.466 5.126 4.660 -0.000 0.000 0.333 133 W C -0.364 176.152 176.519 -0.005 0.000 1.047 133 W CA -0.560 56.781 57.345 -0.008 0.000 1.236 133 W CB 1.316 30.744 29.460 -0.054 0.000 1.394 133 W HN 0.337 nan 8.180 nan 0.000 0.466 134 Q N 2.830 122.726 119.800 0.160 0.000 2.325 134 Q HA 0.657 4.997 4.340 0.000 0.000 0.262 134 Q C -0.703 175.375 176.000 0.131 0.000 0.968 134 Q CA -0.563 55.306 55.803 0.110 0.000 0.877 134 Q CB 1.527 30.291 28.738 0.043 0.000 1.253 134 Q HN 0.458 nan 8.270 nan 0.000 0.448 135 V N 0.156 120.143 119.914 0.122 0.000 3.040 135 V HA 1.070 5.190 4.120 0.000 0.000 0.312 135 V C -0.348 175.802 176.094 0.093 0.000 1.115 135 V CA -0.507 61.863 62.300 0.117 0.000 0.998 135 V CB 1.893 33.788 31.823 0.119 0.000 1.042 135 V HN 0.741 nan 8.190 nan 0.000 0.433 136 G N -0.796 108.057 108.800 0.088 0.000 2.718 136 G HA2 0.932 4.892 3.960 0.000 0.000 0.295 136 G HA3 0.932 4.892 3.960 0.000 0.000 0.295 136 G C -0.414 174.537 174.900 0.086 0.000 1.421 136 G CA 0.071 45.218 45.100 0.077 0.000 0.902 136 G HN 1.823 nan 8.290 nan 0.000 0.501 137 G N -0.908 107.942 108.800 0.084 0.000 2.452 137 G HA2 0.751 4.711 3.960 0.000 0.000 0.224 137 G HA3 0.751 4.711 3.960 0.000 0.000 0.224 137 G C -0.375 174.586 174.900 0.102 0.000 1.208 137 G CA 1.059 46.221 45.100 0.103 0.000 0.946 137 G HN 1.782 nan 8.290 nan 0.000 0.481 138 T N -2.369 112.276 114.554 0.153 0.000 2.838 138 T HA 0.857 5.207 4.350 0.000 0.000 0.292 138 T C -0.570 174.273 174.700 0.239 0.000 1.113 138 T CA 0.115 62.302 62.100 0.145 0.000 1.008 138 T CB 1.739 70.655 68.868 0.080 0.000 1.259 138 T HN 2.124 nan 8.240 nan 0.000 0.520 139 A N 0.973 123.918 122.820 0.208 0.000 2.319 139 A HA 0.726 5.046 4.320 0.000 0.000 0.310 139 A C -0.588 177.102 177.584 0.176 0.000 1.152 139 A CA -0.747 51.438 52.037 0.245 0.000 0.783 139 A CB 0.990 20.147 19.000 0.263 0.000 1.184 139 A HN 0.756 nan 8.150 nan 0.000 0.474 140 Q N 0.957 120.859 119.800 0.170 0.000 2.356 140 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 140 Q C -1.388 174.645 176.000 0.054 0.000 1.058 140 Q CA -0.810 55.060 55.803 0.111 0.000 0.802 140 Q CB 2.998 31.809 28.738 0.123 0.000 1.303 140 Q HN 0.483 nan 8.270 nan 0.000 0.444 141 V N 2.282 122.218 119.914 0.037 0.000 2.444 141 V HA 0.130 4.250 4.120 0.000 0.000 0.294 141 V C -0.278 175.819 176.094 0.006 0.000 1.022 141 V CA -0.527 61.779 62.300 0.010 0.000 0.850 141 V CB 1.629 33.466 31.823 0.023 0.000 0.992 141 V HN 0.881 nan 8.190 nan 0.000 0.426 142 D N 4.269 124.661 120.400 -0.014 0.000 2.740 142 D HA -0.194 4.446 4.640 0.000 0.000 0.231 142 D C 1.340 177.635 176.300 -0.008 0.000 1.194 142 D CA 2.074 56.065 54.000 -0.017 0.000 0.673 142 D CB -0.922 39.869 40.800 -0.014 0.000 0.995 142 D HN 1.385 nan 8.370 nan 0.000 0.411 143 G N -0.216 108.580 108.800 -0.006 0.000 2.347 143 G HA2 -0.346 3.614 3.960 0.000 0.000 0.247 143 G HA3 -0.346 3.614 3.960 0.000 0.000 0.247 143 G C 0.361 175.252 174.900 -0.015 0.000 1.037 143 G CA 0.714 45.805 45.100 -0.015 0.000 0.622 143 G HN 0.508 nan 8.290 nan 0.000 0.521 144 K N 0.756 121.157 120.400 0.001 0.000 2.174 144 K HA 0.548 4.868 4.320 0.000 0.000 0.275 144 K C 0.260 176.871 176.600 0.019 0.000 1.015 144 K CA -0.600 55.692 56.287 0.009 0.000 0.933 144 K CB 2.236 34.748 32.500 0.021 0.000 1.025 144 K HN 0.113 nan 8.250 nan 0.000 0.463 145 V N 3.986 123.910 119.914 0.017 0.000 2.381 145 V HA -0.039 4.081 4.120 0.000 0.000 0.257 145 V C 1.537 177.667 176.094 0.060 0.000 1.057 145 V CA 0.039 62.357 62.300 0.030 0.000 1.013 145 V CB 0.659 32.490 31.823 0.014 0.000 1.069 145 V HN 0.550 nan 8.190 nan 0.000 0.484 146 V N 4.547 124.513 119.914 0.088 0.000 2.591 146 V HA 0.198 4.318 4.120 0.000 0.000 0.249 146 V C 0.952 177.141 176.094 0.158 0.000 1.053 146 V CA 1.638 64.014 62.300 0.127 0.000 1.068 146 V CB -0.016 31.892 31.823 0.141 0.000 0.689 146 V HN 0.921 nan 8.190 nan 0.000 0.462 147 A N -0.768 122.127 122.820 0.125 0.000 2.612 147 A HA 0.725 5.045 4.320 0.000 0.000 0.293 147 A C -1.178 176.406 177.584 0.001 0.000 1.075 147 A CA -0.670 51.401 52.037 0.057 0.000 0.680 147 A CB 1.401 20.472 19.000 0.117 0.000 1.279 147 A HN 0.251 nan 8.150 nan 0.000 0.411 148 E N -0.408 119.732 120.200 -0.099 0.000 2.256 148 E HA 0.747 5.097 4.350 0.000 0.000 0.267 148 E C -0.565 175.969 176.600 -0.110 0.000 0.892 148 E CA -0.722 55.640 56.400 -0.063 0.000 0.775 148 E CB 2.428 32.094 29.700 -0.056 0.000 1.207 148 E HN 1.275 nan 8.360 nan 0.000 0.420 149 A N 2.178 124.977 122.820 -0.034 0.000 2.599 149 A HA 0.574 4.894 4.320 0.000 0.000 0.294 149 A C -1.541 176.062 177.584 0.032 0.000 1.055 149 A CA -0.643 51.381 52.037 -0.021 0.000 0.683 149 A CB 1.834 20.833 19.000 -0.002 0.000 1.278 149 A HN 0.604 nan 8.150 nan 0.000 0.412 150 E N -0.359 119.867 120.200 0.044 0.000 2.293 150 E HA 0.740 5.090 4.350 0.000 0.000 0.270 150 E C -1.506 175.159 176.600 0.108 0.000 0.879 150 E CA -0.596 55.844 56.400 0.066 0.000 0.756 150 E CB 2.234 31.960 29.700 0.044 0.000 1.208 150 E HN 1.229 nan 8.360 nan 0.000 0.428 151 L N 0.360 121.662 121.223 0.132 0.000 2.794 151 L HA 0.624 4.964 4.340 0.000 0.000 0.261 151 L C -1.821 175.137 176.870 0.146 0.000 0.989 151 L CA -0.839 54.121 54.840 0.200 0.000 0.900 151 L CB 1.597 43.880 42.059 0.373 0.000 1.473 151 L HN 0.360 nan 8.230 nan 0.000 0.414 152 K N 1.502 121.999 120.400 0.162 0.000 2.345 152 K HA 0.959 5.279 4.320 0.000 0.000 0.255 152 K C -1.317 175.337 176.600 0.091 0.000 0.934 152 K CA -0.201 56.154 56.287 0.113 0.000 0.801 152 K CB 2.013 34.572 32.500 0.099 0.000 1.137 152 K HN 1.124 nan 8.250 nan 0.000 0.424 153 A N 3.949 126.792 122.820 0.038 0.000 2.479 153 A HA 0.713 5.033 4.320 0.000 0.000 0.296 153 A C -1.503 176.108 177.584 0.045 0.000 1.121 153 A CA -0.937 51.080 52.037 -0.032 0.000 0.743 153 A CB 1.737 20.606 19.000 -0.218 0.000 1.323 153 A HN 0.775 nan 8.150 nan 0.000 0.415 154 M N 1.345 120.962 119.600 0.028 0.000 2.530 154 M HA 0.535 5.015 4.480 0.000 0.000 0.307 154 M C -1.776 174.530 176.300 0.010 0.000 1.161 154 M CA -0.791 54.537 55.300 0.047 0.000 0.903 154 M CB 1.330 33.960 32.600 0.051 0.000 1.711 154 M HN 0.523 nan 8.290 nan 0.000 0.451 155 I N 3.773 124.336 120.570 -0.012 0.000 2.307 155 I HA 0.396 4.566 4.170 0.000 0.000 0.287 155 I C 0.225 176.340 176.117 -0.004 0.000 1.054 155 I CA -0.227 61.029 61.300 -0.073 0.000 1.218 155 I CB 0.057 37.909 38.000 -0.246 0.000 1.398 155 I HN 0.724 nan 8.210 nan 0.000 0.475 156 A N 6.540 129.369 122.820 0.016 0.000 2.269 156 A HA 0.536 4.856 4.320 0.000 0.000 0.319 156 A C 0.237 177.832 177.584 0.019 0.000 1.110 156 A CA -0.592 51.459 52.037 0.023 0.000 0.847 156 A CB 1.000 20.012 19.000 0.021 0.000 1.161 156 A HN 0.569 nan 8.150 nan 0.000 0.497 157 E N 0.403 120.611 120.200 0.013 0.000 2.259 157 E HA 0.139 4.489 4.350 0.000 0.000 0.281 157 E C 0.672 177.269 176.600 -0.005 0.000 1.037 157 E CA -0.210 56.189 56.400 -0.001 0.000 0.854 157 E CB 1.022 30.720 29.700 -0.002 0.000 1.051 157 E HN 0.634 nan 8.360 nan 0.000 0.409 158 R N 2.230 122.722 120.500 -0.013 0.000 2.170 158 R HA -0.140 4.200 4.340 0.000 0.000 0.242 158 R C 0.524 176.815 176.300 -0.015 0.000 1.145 158 R CA 0.867 56.957 56.100 -0.016 0.000 0.984 158 R CB -0.034 30.251 30.300 -0.025 0.000 0.869 158 R HN 0.710 nan 8.270 nan 0.000 0.455 159 E N 0.000 120.190 120.200 -0.017 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 159 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440