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 1tfe_1_A DATA FIRST_RESID 55 DATA SEQUENCE AREGIIGHYI HHNQRVGVLV ELNCETDFVA RNELFQNLAK DLAMHIAMMN DATA SEQUENCE PRYVSAEEIP AEELEKERQI YIQAALNEGK PQQIAEKIAE GRLKKYLEEV DATA SEQUENCE VLLEQPFVKD DKVKVKELIQ QAIAKIGENI VVRRFCRFEL GA 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.588 177.584 0.007 0.000 1.274 55 A CA 0.000 52.041 52.037 0.006 0.000 0.836 55 A CB 0.000 19.003 19.000 0.005 0.000 0.831 56 R N 1.063 121.570 120.500 0.011 0.000 2.357 56 R HA 0.541 4.909 4.340 0.046 0.000 0.296 56 R C -0.673 175.634 176.300 0.011 0.000 1.052 56 R CA -0.490 55.620 56.100 0.015 0.000 0.988 56 R CB 0.972 31.287 30.300 0.025 0.000 1.025 56 R HN 0.699 nan 8.270 nan 0.000 0.469 57 E N 0.740 120.942 120.200 0.003 0.000 2.263 57 E HA 0.643 5.020 4.350 0.046 0.000 0.264 57 E C 0.270 176.865 176.600 -0.009 0.000 0.923 57 E CA -0.668 55.720 56.400 -0.020 0.000 0.802 57 E CB 2.252 31.919 29.700 -0.055 0.000 1.228 57 E HN 0.820 nan 8.360 nan 0.000 0.417 58 G N 0.351 109.140 108.800 -0.018 0.000 2.260 58 G HA2 0.145 4.132 3.960 0.046 0.000 0.250 58 G HA3 0.145 4.132 3.960 0.046 0.000 0.250 58 G C -1.220 173.810 174.900 0.216 0.000 1.340 58 G CA -0.279 44.885 45.100 0.106 0.000 1.056 58 G HN 0.648 nan 8.290 nan 0.000 0.471 59 I N -2.940 117.834 120.570 0.340 0.000 3.195 59 I HA 0.788 4.986 4.170 0.046 0.000 0.313 59 I C -0.997 175.202 176.117 0.137 0.000 1.237 59 I CA -1.573 59.852 61.300 0.209 0.000 0.963 59 I CB 2.180 40.314 38.000 0.224 0.000 1.278 59 I HN 0.454 nan 8.210 nan 0.000 0.460 60 I N 2.944 123.572 120.570 0.096 0.000 2.306 60 I HA 0.422 4.619 4.170 0.046 0.000 0.288 60 I C 0.847 177.023 176.117 0.098 0.000 1.036 60 I CA 0.007 61.353 61.300 0.077 0.000 1.221 60 I CB 0.194 38.224 38.000 0.049 0.000 1.385 60 I HN 0.843 nan 8.210 nan 0.000 0.472 61 G N 5.693 114.544 108.800 0.085 0.000 2.537 61 G HA2 0.483 4.470 3.960 0.046 0.000 0.273 61 G HA3 0.483 4.470 3.960 0.046 0.000 0.273 61 G C -0.584 174.425 174.900 0.181 0.000 1.189 61 G CA -0.049 45.111 45.100 0.099 0.000 0.881 61 G HN 0.834 nan 8.290 nan 0.000 0.535 62 H N -2.180 116.919 119.070 0.048 0.000 3.014 62 H HA 0.648 5.178 4.556 -0.044 0.000 0.337 62 H C -2.166 173.252 175.328 0.149 0.000 1.320 62 H CA -1.261 54.830 56.048 0.071 0.000 1.128 62 H CB 1.861 31.640 29.762 0.028 0.000 1.862 62 H HN 0.627 nan 8.280 nan 0.000 0.536 63 Y N 2.020 122.231 120.300 -0.149 0.000 2.399 63 Y HA 0.507 5.083 4.550 0.044 0.000 0.327 63 Y C -2.214 173.688 175.900 0.003 0.000 1.111 63 Y CA -1.151 56.847 58.100 -0.169 0.000 1.047 63 Y CB 1.477 39.884 38.460 -0.089 0.000 1.259 63 Y HN 0.759 nan 8.280 nan 0.000 0.434 64 I N 5.910 126.118 120.570 -0.605 0.000 2.410 64 I HA 0.193 4.390 4.170 0.046 0.000 0.286 64 I C -0.095 175.633 176.117 -0.649 0.000 1.009 64 I CA -0.674 60.407 61.300 -0.364 0.000 1.111 64 I CB 0.958 38.886 38.000 -0.120 0.000 1.262 64 I HN 0.802 nan 8.210 nan 0.000 0.443 65 H N 4.862 123.674 119.070 -0.431 0.000 2.871 65 H HA -0.014 4.563 4.556 0.036 0.000 0.355 65 H C 1.466 176.665 175.328 -0.216 0.000 1.092 65 H CA 0.714 56.603 56.048 -0.265 0.000 1.420 65 H CB 0.673 30.393 29.762 -0.070 0.000 1.400 65 H HN 0.646 nan 8.280 nan 0.000 0.604 66 H N 1.922 120.715 119.070 -0.461 0.000 2.457 66 H HA -0.160 4.424 4.556 0.046 0.000 0.297 66 H C 1.267 176.553 175.328 -0.070 0.000 1.092 66 H CA 1.611 57.512 56.048 -0.245 0.000 1.309 66 H CB -0.146 29.461 29.762 -0.259 0.000 1.382 66 H HN 0.664 nan 8.280 nan 0.000 0.535 67 N N 0.877 119.379 118.700 -0.330 0.000 2.398 67 N HA -0.117 4.650 4.740 0.046 0.000 0.188 67 N C -0.002 175.507 175.510 -0.002 0.000 1.122 67 N CA 0.596 53.598 53.050 -0.080 0.000 0.866 67 N CB -0.205 38.235 38.487 -0.078 0.000 0.970 67 N HN 0.637 nan 8.380 nan 0.000 0.462 68 Q N -0.993 118.808 119.800 0.002 0.000 2.461 68 Q HA -0.232 4.135 4.340 0.046 0.000 0.273 68 Q C 0.259 176.277 176.000 0.029 0.000 1.163 68 Q CA 0.674 56.487 55.803 0.016 0.000 0.929 68 Q CB -1.347 27.399 28.738 0.013 0.000 1.334 68 Q HN 0.554 nan 8.270 nan 0.000 0.499 69 R N -0.610 119.906 120.500 0.027 0.000 2.335 69 R HA 0.225 4.592 4.340 0.046 0.000 0.210 69 R C -0.084 176.231 176.300 0.025 0.000 0.892 69 R CA 0.310 56.418 56.100 0.014 0.000 1.048 69 R CB 1.240 31.529 30.300 -0.019 0.000 1.067 69 R HN -0.019 nan 8.270 nan 0.000 0.524 70 V N -0.101 119.840 119.914 0.046 0.000 2.760 70 V HA 0.648 4.795 4.120 0.046 0.000 0.309 70 V C -0.283 175.883 176.094 0.121 0.000 1.077 70 V CA -0.938 61.408 62.300 0.076 0.000 0.910 70 V CB 1.993 33.829 31.823 0.023 0.000 1.008 70 V HN 0.239 nan 8.190 nan 0.000 0.424 71 G N 2.295 111.178 108.800 0.137 0.000 2.667 71 G HA2 0.748 4.735 3.960 0.046 0.000 0.298 71 G HA3 0.748 4.735 3.960 0.046 0.000 0.298 71 G C -1.893 173.074 174.900 0.113 0.000 1.377 71 G CA -0.609 44.561 45.100 0.116 0.000 0.964 71 G HN 0.610 nan 8.290 nan 0.000 0.493 72 V N 1.172 121.162 119.914 0.126 0.000 2.971 72 V HA 0.615 4.763 4.120 0.046 0.000 0.309 72 V C -0.574 175.587 176.094 0.112 0.000 1.130 72 V CA -0.675 61.694 62.300 0.114 0.000 0.964 72 V CB 2.023 33.923 31.823 0.127 0.000 1.029 72 V HN 0.694 nan 8.190 nan 0.000 0.427 73 L N 3.671 124.946 121.223 0.087 0.000 2.381 73 L HA 0.844 5.211 4.340 0.046 0.000 0.268 73 L C -1.002 175.945 176.870 0.129 0.000 0.997 73 L CA -0.948 53.945 54.840 0.089 0.000 0.818 73 L CB 2.163 44.230 42.059 0.014 0.000 1.310 73 L HN 0.461 nan 8.230 nan 0.000 0.416 74 V N 2.412 122.397 119.914 0.119 0.000 2.733 74 V HA 0.346 4.493 4.120 0.046 0.000 0.306 74 V C -0.891 175.256 176.094 0.089 0.000 1.084 74 V CA -0.305 62.075 62.300 0.133 0.000 0.905 74 V CB 2.241 34.130 31.823 0.110 0.000 1.010 74 V HN 0.882 nan 8.190 nan 0.000 0.424 75 E N 5.296 125.549 120.200 0.088 0.000 2.089 75 E HA 0.424 4.802 4.350 0.046 0.000 0.284 75 E C -1.437 175.211 176.600 0.080 0.000 1.023 75 E CA -0.664 55.783 56.400 0.077 0.000 0.819 75 E CB 1.455 31.194 29.700 0.064 0.000 1.076 75 E HN 0.623 nan 8.360 nan 0.000 0.396 76 L N 5.805 127.079 121.223 0.086 0.000 2.280 76 L HA 0.408 4.775 4.340 0.046 0.000 0.287 76 L C -1.107 175.939 176.870 0.293 0.000 1.023 76 L CA -0.457 54.440 54.840 0.095 0.000 0.819 76 L CB 1.119 43.100 42.059 -0.131 0.000 1.212 76 L HN 0.477 nan 8.230 nan 0.000 0.420 77 N N 3.955 122.799 118.700 0.241 0.000 2.456 77 N HA 0.668 5.436 4.740 0.046 0.000 0.296 77 N C -0.575 175.060 175.510 0.208 0.000 1.102 77 N CA -0.325 52.850 53.050 0.209 0.000 0.924 77 N CB 1.712 40.262 38.487 0.106 0.000 1.186 77 N HN 0.808 nan 8.380 nan 0.000 0.492 78 C N -0.793 118.535 119.300 0.047 0.000 3.308 78 C HA 0.519 5.007 4.460 0.046 0.000 0.360 78 C C 1.432 176.376 174.990 -0.077 0.000 1.695 78 C CA -0.559 58.416 59.018 -0.072 0.000 1.366 78 C CB 0.705 28.193 27.740 -0.421 0.000 2.121 78 C HN 0.731 nan 8.230 nan 0.000 0.442 79 E N 0.518 120.667 120.200 -0.084 0.000 2.127 79 E HA 0.124 4.502 4.350 0.046 0.000 0.191 79 E C 0.706 177.273 176.600 -0.054 0.000 0.964 79 E CA 1.389 57.759 56.400 -0.049 0.000 0.832 79 E CB 0.274 29.959 29.700 -0.026 0.000 0.790 79 E HN 0.898 nan 8.360 nan 0.000 0.465 80 T N -2.013 112.495 114.554 -0.076 0.000 2.924 80 T HA 0.204 4.582 4.350 0.046 0.000 0.291 80 T C 0.296 174.950 174.700 -0.077 0.000 1.045 80 T CA -0.787 61.288 62.100 -0.041 0.000 1.015 80 T CB 1.996 70.880 68.868 0.028 0.000 1.103 80 T HN -0.205 nan 8.240 nan 0.000 0.496 81 D N -0.169 120.216 120.400 -0.025 0.000 2.178 81 D HA -0.064 4.604 4.640 0.046 0.000 0.202 81 D C 1.380 177.661 176.300 -0.032 0.000 0.974 81 D CA 0.789 54.767 54.000 -0.037 0.000 0.841 81 D CB -0.275 40.527 40.800 0.004 0.000 0.953 81 D HN 0.529 nan 8.370 nan 0.000 0.478 82 F N 0.171 120.069 119.950 -0.086 0.000 2.126 82 F HA -0.164 4.393 4.527 0.050 0.000 0.299 82 F C 2.055 177.798 175.800 -0.095 0.000 1.096 82 F CA 1.118 59.076 58.000 -0.069 0.000 1.255 82 F CB -0.317 38.651 39.000 -0.053 0.000 0.997 82 F HN -0.104 nan 8.300 nan 0.000 0.479 83 V N 0.081 119.915 119.914 -0.133 0.000 2.379 83 V HA -0.206 3.942 4.120 0.046 0.000 0.245 83 V C 2.688 178.513 176.094 -0.449 0.000 1.044 83 V CA 1.471 63.607 62.300 -0.274 0.000 1.036 83 V CB -1.242 30.443 31.823 -0.230 0.000 0.664 83 V HN 0.454 nan 8.190 nan 0.000 0.453 84 A N 0.143 122.654 122.820 -0.514 0.000 1.948 84 A HA -0.262 4.086 4.320 0.046 0.000 0.220 84 A C 2.315 179.840 177.584 -0.099 0.000 1.177 84 A CA 1.955 53.716 52.037 -0.459 0.000 0.636 84 A CB -0.482 18.357 19.000 -0.268 0.000 0.815 84 A HN 0.540 nan 8.150 nan 0.000 0.449 85 R N -0.213 120.193 120.500 -0.157 0.000 2.240 85 R HA 0.010 4.377 4.340 0.046 0.000 0.203 85 R C 0.747 176.964 176.300 -0.138 0.000 1.011 85 R CA 0.228 56.256 56.100 -0.119 0.000 1.007 85 R CB -0.251 29.957 30.300 -0.153 0.000 0.911 85 R HN 0.667 nan 8.270 nan 0.000 0.468 86 N N 1.937 120.517 118.700 -0.201 0.000 2.483 86 N HA -0.082 4.686 4.740 0.046 0.000 0.264 86 N C 0.154 175.665 175.510 0.002 0.000 1.197 86 N CA 0.307 53.259 53.050 -0.164 0.000 0.927 86 N CB 0.993 39.347 38.487 -0.222 0.000 1.065 86 N HN 0.149 nan 8.380 nan 0.000 0.461 87 E N 2.225 122.420 120.200 -0.009 0.000 2.265 87 E HA -0.160 4.217 4.350 0.046 0.000 0.196 87 E C 1.380 178.006 176.600 0.042 0.000 0.996 87 E CA 0.546 56.960 56.400 0.023 0.000 0.832 87 E CB 0.125 29.830 29.700 0.008 0.000 0.756 87 E HN 0.542 nan 8.360 nan 0.000 0.491 88 L N -0.034 121.220 121.223 0.052 0.000 2.027 88 L HA -0.131 4.236 4.340 0.046 0.000 0.206 88 L C 2.006 178.927 176.870 0.085 0.000 1.074 88 L CA 1.508 56.383 54.840 0.059 0.000 0.745 88 L CB -0.533 41.564 42.059 0.064 0.000 0.898 88 L HN 0.110 nan 8.230 nan 0.000 0.433 89 F N -0.284 119.647 119.950 -0.032 0.000 2.146 89 F HA -0.196 4.360 4.527 0.049 0.000 0.298 89 F C 2.470 178.259 175.800 -0.018 0.000 1.096 89 F CA 1.402 59.386 58.000 -0.027 0.000 1.275 89 F CB -0.168 38.811 39.000 -0.034 0.000 1.008 89 F HN 0.158 nan 8.300 nan 0.000 0.480 90 Q N 0.049 119.909 119.800 0.100 0.000 2.124 90 Q HA -0.197 4.170 4.340 0.046 0.000 0.202 90 Q C 1.793 177.754 176.000 -0.066 0.000 0.977 90 Q CA 1.426 57.234 55.803 0.008 0.000 0.850 90 Q CB -0.422 28.362 28.738 0.078 0.000 0.901 90 Q HN 0.446 nan 8.270 nan 0.000 0.429 91 N N 0.918 119.594 118.700 -0.040 0.000 2.188 91 N HA -0.122 4.645 4.740 0.046 0.000 0.184 91 N C 1.772 177.243 175.510 -0.066 0.000 1.018 91 N CA 0.629 53.660 53.050 -0.032 0.000 0.858 91 N CB -0.265 38.221 38.487 -0.002 0.000 0.989 91 N HN 0.136 nan 8.380 nan 0.000 0.426 92 L N 1.215 122.359 121.223 -0.132 0.000 2.017 92 L HA -0.041 4.327 4.340 0.046 0.000 0.208 92 L C 2.073 178.803 176.870 -0.232 0.000 1.073 92 L CA 1.717 56.444 54.840 -0.188 0.000 0.745 92 L CB -1.014 40.892 42.059 -0.254 0.000 0.894 92 L HN 0.124 nan 8.230 nan 0.000 0.432 93 A N -0.501 122.116 122.820 -0.339 0.000 1.908 93 A HA -0.281 4.066 4.320 0.046 0.000 0.218 93 A C 2.470 179.985 177.584 -0.114 0.000 1.181 93 A CA 2.083 53.962 52.037 -0.263 0.000 0.627 93 A CB -0.687 18.129 19.000 -0.306 0.000 0.818 93 A HN 0.560 nan 8.150 nan 0.000 0.445 94 K N -0.563 119.786 120.400 -0.084 0.000 2.026 94 K HA -0.208 4.139 4.320 0.046 0.000 0.208 94 K C 1.332 177.921 176.600 -0.019 0.000 1.048 94 K CA 1.786 58.048 56.287 -0.042 0.000 0.929 94 K CB -0.248 32.234 32.500 -0.030 0.000 0.713 94 K HN 0.345 nan 8.250 nan 0.000 0.439 95 D N 0.903 121.305 120.400 0.002 0.000 2.144 95 D HA -0.131 4.537 4.640 0.046 0.000 0.200 95 D C 2.014 178.386 176.300 0.120 0.000 0.978 95 D CA 0.899 54.952 54.000 0.087 0.000 0.833 95 D CB -0.100 40.836 40.800 0.228 0.000 0.961 95 D HN 0.237 nan 8.370 nan 0.000 0.470 96 L N 0.578 121.810 121.223 0.015 0.000 2.046 96 L HA -0.136 4.231 4.340 0.046 0.000 0.208 96 L C 2.492 179.360 176.870 -0.004 0.000 1.077 96 L CA 1.095 55.922 54.840 -0.021 0.000 0.747 96 L CB -0.373 41.616 42.059 -0.117 0.000 0.896 96 L HN -0.018 nan 8.230 nan 0.000 0.432 97 A N -0.397 122.413 122.820 -0.017 0.000 1.902 97 A HA -0.249 4.098 4.320 0.046 0.000 0.217 97 A C 2.333 179.874 177.584 -0.071 0.000 1.181 97 A CA 1.780 53.817 52.037 0.000 0.000 0.623 97 A CB -0.515 18.517 19.000 0.053 0.000 0.818 97 A HN 0.380 nan 8.150 nan 0.000 0.443 98 M N -0.652 118.822 119.600 -0.209 0.000 2.132 98 M HA -0.171 4.337 4.480 0.046 0.000 0.263 98 M C 2.058 178.126 176.300 -0.387 0.000 1.065 98 M CA 2.620 57.506 55.300 -0.689 0.000 1.122 98 M CB -1.013 31.161 32.600 -0.710 0.000 1.365 98 M HN 0.711 nan 8.290 nan 0.000 0.411 99 H N 0.368 119.309 119.070 -0.215 0.000 2.290 99 H HA -0.132 4.449 4.556 0.041 0.000 0.298 99 H C 1.916 177.143 175.328 -0.169 0.000 1.087 99 H CA 2.968 58.940 56.048 -0.127 0.000 1.291 99 H CB -0.360 29.444 29.762 0.071 0.000 1.369 99 H HN 0.447 nan 8.280 nan 0.000 0.492 100 I N 0.582 121.121 120.570 -0.051 0.000 2.208 100 I HA -0.317 3.880 4.170 0.046 0.000 0.245 100 I C 2.814 178.805 176.117 -0.209 0.000 1.097 100 I CA 1.155 62.331 61.300 -0.206 0.000 1.363 100 I CB -0.553 37.236 38.000 -0.351 0.000 1.051 100 I HN 0.521 nan 8.210 nan 0.000 0.413 101 A N 0.490 123.223 122.820 -0.146 0.000 1.908 101 A HA -0.234 4.113 4.320 0.046 0.000 0.218 101 A C 2.341 179.848 177.584 -0.129 0.000 1.181 101 A CA 1.894 53.894 52.037 -0.063 0.000 0.627 101 A CB -0.554 18.497 19.000 0.086 0.000 0.818 101 A HN 0.379 nan 8.150 nan 0.000 0.445 102 M N -1.566 117.901 119.600 -0.221 0.000 2.236 102 M HA 0.012 4.520 4.480 0.046 0.000 0.266 102 M C 1.803 177.957 176.300 -0.244 0.000 1.070 102 M CA 0.999 56.167 55.300 -0.221 0.000 1.137 102 M CB -0.189 32.268 32.600 -0.239 0.000 1.378 102 M HN 0.274 nan 8.290 nan 0.000 0.426 103 M N -0.617 118.769 119.600 -0.356 0.000 2.509 103 M HA 0.070 4.578 4.480 0.046 0.000 0.250 103 M C 0.386 176.566 176.300 -0.200 0.000 1.132 103 M CA 0.423 55.525 55.300 -0.329 0.000 1.080 103 M CB -1.200 31.052 32.600 -0.580 0.000 1.408 103 M HN 0.452 nan 8.290 nan 0.000 0.484 104 N N 2.117 120.712 118.700 -0.174 0.000 2.705 104 N HA -0.104 4.663 4.740 0.046 0.000 0.255 104 N C -2.482 172.986 175.510 -0.070 0.000 1.008 104 N CA -0.299 52.692 53.050 -0.099 0.000 0.742 104 N CB -0.227 38.224 38.487 -0.060 0.000 0.906 104 N HN 0.167 nan 8.380 nan 0.000 0.541 105 P HA 0.118 nan 4.420 nan 0.000 0.274 105 P C 0.051 177.417 177.300 0.110 0.000 1.237 105 P CA -0.150 62.940 63.100 -0.017 0.000 0.793 105 P CB 0.907 32.579 31.700 -0.048 0.000 0.977 106 R N 0.119 120.658 120.500 0.066 0.000 2.254 106 R HA 0.260 4.628 4.340 0.046 0.000 0.193 106 R C 0.013 176.063 176.300 -0.415 0.000 0.929 106 R CA 0.709 56.714 56.100 -0.159 0.000 1.038 106 R CB -0.313 29.756 30.300 -0.384 0.000 1.009 106 R HN 0.534 nan 8.270 nan 0.000 0.512 107 Y N -2.316 118.144 120.300 0.267 0.000 2.576 107 Y HA 0.268 4.848 4.550 0.050 0.000 0.346 107 Y C 1.152 177.245 175.900 0.321 0.000 1.018 107 Y CA -1.102 57.108 58.100 0.184 0.000 1.050 107 Y CB 1.430 39.942 38.460 0.086 0.000 1.280 107 Y HN -0.439 nan 8.280 nan 0.000 0.474 108 V N 0.143 120.307 119.914 0.416 0.000 2.346 108 V HA -0.048 4.100 4.120 0.046 0.000 0.244 108 V C 0.500 176.720 176.094 0.210 0.000 1.037 108 V CA 1.645 64.153 62.300 0.347 0.000 1.029 108 V CB -0.158 31.802 31.823 0.227 0.000 0.663 108 V HN 0.776 nan 8.190 nan 0.000 0.454 109 S N -1.538 114.265 115.700 0.172 0.000 2.632 109 S HA 0.732 5.229 4.470 0.046 0.000 0.289 109 S C 0.703 175.329 174.600 0.045 0.000 1.115 109 S CA -0.076 58.178 58.200 0.091 0.000 0.889 109 S CB 1.909 65.141 63.200 0.054 0.000 1.116 109 S HN 0.282 nan 8.310 nan 0.000 0.486 110 A N 0.886 123.713 122.820 0.012 0.000 1.940 110 A HA -0.078 4.270 4.320 0.046 0.000 0.219 110 A C 1.711 179.245 177.584 -0.085 0.000 1.176 110 A CA 1.954 53.972 52.037 -0.032 0.000 0.631 110 A CB -1.229 17.769 19.000 -0.005 0.000 0.814 110 A HN 0.910 nan 8.150 nan 0.000 0.446 111 E N 0.453 120.620 120.200 -0.054 0.000 2.331 111 E HA -0.164 4.214 4.350 0.046 0.000 0.199 111 E C 1.575 178.112 176.600 -0.104 0.000 1.008 111 E CA 1.320 57.684 56.400 -0.060 0.000 0.843 111 E CB -0.231 29.453 29.700 -0.026 0.000 0.761 111 E HN 0.784 nan 8.360 nan 0.000 0.507 112 E N 0.156 120.264 120.200 -0.155 0.000 2.481 112 E HA 0.024 4.402 4.350 0.046 0.000 0.195 112 E C 0.082 176.348 176.600 -0.558 0.000 1.047 112 E CA -0.006 56.265 56.400 -0.215 0.000 0.867 112 E CB 0.121 29.806 29.700 -0.025 0.000 0.858 112 E HN 0.320 nan 8.360 nan 0.000 0.513 113 I N 3.030 123.218 120.570 -0.637 0.000 2.471 113 I HA 0.103 4.300 4.170 0.046 0.000 0.286 113 I C -2.153 173.823 176.117 -0.236 0.000 1.079 113 I CA -2.097 58.826 61.300 -0.629 0.000 1.398 113 I CB 0.242 38.025 38.000 -0.362 0.000 1.403 113 I HN -0.305 nan 8.210 nan 0.000 0.530 114 P HA 0.031 nan 4.420 nan 0.000 0.267 114 P C 0.499 177.780 177.300 -0.032 0.000 1.205 114 P CA -0.003 63.073 63.100 -0.040 0.000 0.765 114 P CB 1.059 32.769 31.700 0.016 0.000 0.828 115 A N 3.925 126.728 122.820 -0.030 0.000 1.986 115 A HA -0.247 4.101 4.320 0.046 0.000 0.220 115 A C 1.858 179.427 177.584 -0.026 0.000 1.171 115 A CA 1.616 53.637 52.037 -0.026 0.000 0.640 115 A CB -0.756 18.231 19.000 -0.021 0.000 0.811 115 A HN 0.619 nan 8.150 nan 0.000 0.451 116 E N -0.976 119.212 120.200 -0.020 0.000 2.107 116 E HA -0.174 4.204 4.350 0.046 0.000 0.191 116 E C 2.066 178.647 176.600 -0.031 0.000 0.982 116 E CA 1.005 57.391 56.400 -0.024 0.000 0.809 116 E CB -0.122 29.570 29.700 -0.013 0.000 0.756 116 E HN 0.846 nan 8.360 nan 0.000 0.459 117 E N 0.757 120.952 120.200 -0.009 0.000 2.072 117 E HA -0.197 4.180 4.350 0.046 0.000 0.191 117 E C 2.131 178.696 176.600 -0.057 0.000 0.985 117 E CA 0.534 56.935 56.400 0.002 0.000 0.801 117 E CB 0.110 29.863 29.700 0.088 0.000 0.750 117 E HN 0.061 nan 8.360 nan 0.000 0.452 118 L N 1.443 122.644 121.223 -0.038 0.000 2.005 118 L HA -0.162 4.205 4.340 0.046 0.000 0.207 118 L C 2.368 179.153 176.870 -0.141 0.000 1.072 118 L CA 2.025 56.825 54.840 -0.067 0.000 0.744 118 L CB -0.569 41.487 42.059 -0.005 0.000 0.895 118 L HN 0.126 nan 8.230 nan 0.000 0.433 119 E N -0.376 119.764 120.200 -0.100 0.000 2.110 119 E HA -0.251 4.127 4.350 0.046 0.000 0.193 119 E C 2.163 178.669 176.600 -0.156 0.000 0.988 119 E CA 1.411 57.747 56.400 -0.106 0.000 0.804 119 E CB -0.027 29.634 29.700 -0.066 0.000 0.745 119 E HN 0.241 nan 8.360 nan 0.000 0.458 120 K N 0.177 120.481 120.400 -0.160 0.000 2.026 120 K HA -0.142 4.205 4.320 0.046 0.000 0.208 120 K C 2.086 178.505 176.600 -0.302 0.000 1.048 120 K CA 1.505 57.685 56.287 -0.178 0.000 0.929 120 K CB -0.241 32.180 32.500 -0.131 0.000 0.713 120 K HN 0.046 nan 8.250 nan 0.000 0.439 121 E N 0.458 120.398 120.200 -0.434 0.000 2.051 121 E HA -0.148 4.230 4.350 0.046 0.000 0.192 121 E C 1.961 177.910 176.600 -1.084 0.000 0.991 121 E CA 1.375 57.309 56.400 -0.776 0.000 0.799 121 E CB -0.026 29.077 29.700 -0.995 0.000 0.748 121 E HN 0.156 nan 8.360 nan 0.000 0.449 122 R N -0.317 119.795 120.500 -0.646 0.000 2.091 122 R HA -0.153 4.214 4.340 0.046 0.000 0.238 122 R C 2.160 178.303 176.300 -0.263 0.000 1.136 122 R CA 1.564 57.433 56.100 -0.385 0.000 0.959 122 R CB -0.047 30.172 30.300 -0.135 0.000 0.856 122 R HN 0.219 nan 8.270 nan 0.000 0.437 123 Q N 0.274 119.936 119.800 -0.231 0.000 2.224 123 Q HA -0.116 4.251 4.340 0.046 0.000 0.203 123 Q C 2.123 178.051 176.000 -0.120 0.000 0.970 123 Q CA 1.113 56.838 55.803 -0.131 0.000 0.865 123 Q CB -0.043 28.631 28.738 -0.107 0.000 0.922 123 Q HN 0.488 nan 8.270 nan 0.000 0.445 124 I N -0.140 120.297 120.570 -0.222 0.000 2.252 124 I HA -0.284 3.913 4.170 0.046 0.000 0.245 124 I C 1.884 178.028 176.117 0.046 0.000 1.102 124 I CA 1.030 62.255 61.300 -0.126 0.000 1.385 124 I CB -0.344 37.537 38.000 -0.199 0.000 1.064 124 I HN 0.124 nan 8.210 nan 0.000 0.414 125 Y N 0.766 121.041 120.300 -0.042 0.000 2.114 125 Y HA -0.193 4.384 4.550 0.045 0.000 0.284 125 Y C 2.475 178.364 175.900 -0.019 0.000 1.143 125 Y CA 0.798 58.882 58.100 -0.027 0.000 1.135 125 Y CB -1.111 37.331 38.460 -0.029 0.000 0.980 125 Y HN 0.088 nan 8.280 nan 0.000 0.499 126 I N -0.327 120.327 120.570 0.140 0.000 2.127 126 I HA -0.344 3.854 4.170 0.046 0.000 0.241 126 I C 2.536 178.680 176.117 0.045 0.000 1.075 126 I CA 1.763 63.105 61.300 0.070 0.000 1.334 126 I CB -0.409 37.610 38.000 0.033 0.000 1.040 126 I HN 0.156 nan 8.210 nan 0.000 0.405 127 Q N 0.944 120.761 119.800 0.027 0.000 2.135 127 Q HA -0.206 4.162 4.340 0.046 0.000 0.204 127 Q C 2.116 178.134 176.000 0.029 0.000 0.981 127 Q CA 2.285 58.099 55.803 0.018 0.000 0.856 127 Q CB -0.388 28.352 28.738 0.003 0.000 0.902 127 Q HN 0.534 nan 8.270 nan 0.000 0.425 128 A N -0.039 122.810 122.820 0.049 0.000 1.883 128 A HA -0.114 4.233 4.320 0.046 0.000 0.217 128 A C 2.256 179.861 177.584 0.035 0.000 1.186 128 A CA 2.063 54.129 52.037 0.047 0.000 0.624 128 A CB -1.160 17.884 19.000 0.073 0.000 0.822 128 A HN 0.491 nan 8.150 nan 0.000 0.444 129 A N -0.515 122.329 122.820 0.040 0.000 1.930 129 A HA 0.035 4.382 4.320 0.046 0.000 0.217 129 A C 2.170 179.766 177.584 0.020 0.000 1.175 129 A CA 1.357 53.410 52.037 0.026 0.000 0.627 129 A CB -0.556 18.462 19.000 0.029 0.000 0.815 129 A HN 0.463 nan 8.150 nan 0.000 0.443 130 L N -0.226 121.009 121.223 0.021 0.000 2.046 130 L HA -0.192 4.176 4.340 0.046 0.000 0.208 130 L C 1.843 178.720 176.870 0.012 0.000 1.077 130 L CA 1.225 56.073 54.840 0.014 0.000 0.747 130 L CB -0.585 41.482 42.059 0.012 0.000 0.896 130 L HN 0.338 nan 8.230 nan 0.000 0.432 131 N N -0.092 118.616 118.700 0.013 0.000 2.520 131 N HA -0.134 4.633 4.740 0.046 0.000 0.185 131 N C 1.319 176.835 175.510 0.010 0.000 1.068 131 N CA 0.763 53.820 53.050 0.011 0.000 0.911 131 N CB -0.035 38.460 38.487 0.012 0.000 0.961 131 N HN 0.428 nan 8.380 nan 0.000 0.446 132 E N -0.854 119.353 120.200 0.011 0.000 2.474 132 E HA 0.169 4.546 4.350 0.046 0.000 0.194 132 E C 0.637 177.241 176.600 0.007 0.000 1.041 132 E CA 0.126 56.531 56.400 0.008 0.000 0.874 132 E CB 0.262 29.968 29.700 0.009 0.000 0.914 132 E HN 0.332 nan 8.360 nan 0.000 0.498 133 G N 1.982 110.786 108.800 0.007 0.000 2.141 133 G HA2 -0.212 3.775 3.960 0.046 0.000 0.231 133 G HA3 -0.212 3.775 3.960 0.046 0.000 0.231 133 G C 0.032 174.936 174.900 0.006 0.000 0.984 133 G CA -0.322 44.781 45.100 0.006 0.000 0.660 133 G HN -0.017 nan 8.290 nan 0.000 0.525 134 K N 1.668 122.072 120.400 0.008 0.000 2.297 134 K HA 0.340 4.688 4.320 0.046 0.000 0.286 134 K C -2.041 174.564 176.600 0.008 0.000 1.053 134 K CA -1.424 54.868 56.287 0.008 0.000 0.940 134 K CB 1.630 34.136 32.500 0.010 0.000 1.019 134 K HN 0.231 nan 8.250 nan 0.000 0.475 135 P HA -0.003 nan 4.420 nan 0.000 0.272 135 P C 0.617 177.922 177.300 0.008 0.000 1.223 135 P CA -0.061 63.043 63.100 0.007 0.000 0.784 135 P CB 0.825 32.528 31.700 0.005 0.000 0.923 136 Q N 1.479 121.284 119.800 0.008 0.000 2.118 136 Q HA -0.286 4.081 4.340 0.046 0.000 0.211 136 Q C 2.045 178.051 176.000 0.011 0.000 0.998 136 Q CA 2.338 58.146 55.803 0.009 0.000 0.872 136 Q CB -0.625 28.117 28.738 0.007 0.000 0.925 136 Q HN 0.342 nan 8.270 nan 0.000 0.414 137 Q N -0.569 119.236 119.800 0.009 0.000 2.096 137 Q HA -0.133 4.235 4.340 0.046 0.000 0.204 137 Q C 2.081 178.088 176.000 0.011 0.000 0.982 137 Q CA 1.307 57.115 55.803 0.009 0.000 0.850 137 Q CB -0.290 28.452 28.738 0.007 0.000 0.901 137 Q HN 0.468 nan 8.270 nan 0.000 0.422 138 I N 0.539 121.115 120.570 0.010 0.000 2.202 138 I HA -0.157 4.040 4.170 0.046 0.000 0.242 138 I C 2.332 178.457 176.117 0.014 0.000 1.091 138 I CA 1.166 62.472 61.300 0.010 0.000 1.368 138 I CB -1.680 36.325 38.000 0.007 0.000 1.058 138 I HN 0.024 nan 8.210 nan 0.000 0.410 139 A N 0.606 123.436 122.820 0.017 0.000 1.986 139 A HA -0.237 4.110 4.320 0.046 0.000 0.220 139 A C 2.249 179.854 177.584 0.035 0.000 1.171 139 A CA 1.836 53.889 52.037 0.026 0.000 0.640 139 A CB -0.682 18.334 19.000 0.026 0.000 0.811 139 A HN 0.528 nan 8.150 nan 0.000 0.451 140 E N -0.412 119.805 120.200 0.028 0.000 2.107 140 E HA -0.210 4.167 4.350 0.046 0.000 0.191 140 E C 2.049 178.669 176.600 0.034 0.000 0.982 140 E CA 1.466 57.885 56.400 0.032 0.000 0.809 140 E CB -0.091 29.623 29.700 0.022 0.000 0.756 140 E HN 0.804 nan 8.360 nan 0.000 0.459 141 K N 1.206 121.620 120.400 0.023 0.000 2.103 141 K HA -0.092 4.256 4.320 0.046 0.000 0.204 141 K C 1.754 178.363 176.600 0.016 0.000 1.052 141 K CA 1.224 57.522 56.287 0.019 0.000 0.945 141 K CB -0.445 32.062 32.500 0.012 0.000 0.722 141 K HN 0.071 nan 8.250 nan 0.000 0.443 142 I N 1.460 122.038 120.570 0.013 0.000 2.142 142 I HA -0.254 3.944 4.170 0.046 0.000 0.240 142 I C 2.578 178.692 176.117 -0.004 0.000 1.078 142 I CA 1.399 62.697 61.300 -0.004 0.000 1.343 142 I CB -0.573 37.425 38.000 -0.004 0.000 1.046 142 I HN 0.388 nan 8.210 nan 0.000 0.405 143 A N 0.228 123.080 122.820 0.054 0.000 1.940 143 A HA -0.300 4.047 4.320 0.046 0.000 0.219 143 A C 2.300 179.966 177.584 0.138 0.000 1.176 143 A CA 2.112 54.241 52.037 0.153 0.000 0.631 143 A CB -0.755 18.362 19.000 0.196 0.000 0.814 143 A HN 0.564 nan 8.150 nan 0.000 0.446 144 E N -0.481 119.766 120.200 0.079 0.000 2.058 144 E HA -0.160 4.217 4.350 0.046 0.000 0.194 144 E C 2.055 178.685 176.600 0.050 0.000 0.997 144 E CA 1.356 57.796 56.400 0.066 0.000 0.801 144 E CB -0.504 29.221 29.700 0.041 0.000 0.746 144 E HN 0.491 nan 8.360 nan 0.000 0.450 145 G N 0.562 109.370 108.800 0.013 0.000 2.402 145 G HA2 -0.235 3.753 3.960 0.046 0.000 0.216 145 G HA3 -0.235 3.753 3.960 0.046 0.000 0.216 145 G C 1.627 176.502 174.900 -0.042 0.000 1.162 145 G CA 0.594 45.687 45.100 -0.011 0.000 0.777 145 G HN 0.177 nan 8.290 nan 0.000 0.539 146 R N -0.351 120.067 120.500 -0.136 0.000 2.148 146 R HA 0.187 4.555 4.340 0.046 0.000 0.227 146 R C 2.436 178.701 176.300 -0.058 0.000 1.103 146 R CA 0.309 56.208 56.100 -0.334 0.000 0.983 146 R CB -0.337 29.351 30.300 -1.020 0.000 0.874 146 R HN 0.301 nan 8.270 nan 0.000 0.451 147 L N 0.936 122.261 121.223 0.170 0.000 2.109 147 L HA -0.160 4.208 4.340 0.046 0.000 0.207 147 L C 1.974 178.992 176.870 0.245 0.000 1.086 147 L CA 1.497 56.538 54.840 0.334 0.000 0.760 147 L CB -0.166 42.045 42.059 0.252 0.000 0.910 147 L HN 0.169 nan 8.230 nan 0.000 0.437 148 K N -0.097 120.384 120.400 0.135 0.000 2.057 148 K HA -0.249 4.098 4.320 0.046 0.000 0.207 148 K C 2.090 178.746 176.600 0.092 0.000 1.049 148 K CA 1.348 57.691 56.287 0.094 0.000 0.931 148 K CB -0.121 32.411 32.500 0.053 0.000 0.714 148 K HN 0.172 nan 8.250 nan 0.000 0.440 149 K N 0.320 120.770 120.400 0.084 0.000 2.097 149 K HA -0.178 4.170 4.320 0.046 0.000 0.205 149 K C 2.150 178.825 176.600 0.125 0.000 1.050 149 K CA 1.090 57.419 56.287 0.070 0.000 0.938 149 K CB -0.136 32.378 32.500 0.024 0.000 0.718 149 K HN 0.098 nan 8.250 nan 0.000 0.442 150 Y N 1.719 122.073 120.300 0.090 0.000 2.207 150 Y HA -0.179 4.400 4.550 0.048 0.000 0.287 150 Y C 1.666 177.637 175.900 0.118 0.000 1.156 150 Y CA 1.371 59.556 58.100 0.142 0.000 1.182 150 Y CB -0.120 38.483 38.460 0.240 0.000 0.979 150 Y HN 0.019 nan 8.280 nan 0.000 0.521 151 L N -0.295 120.966 121.223 0.063 0.000 2.141 151 L HA -0.179 4.188 4.340 0.046 0.000 0.209 151 L C 2.049 178.896 176.870 -0.037 0.000 1.094 151 L CA 1.600 56.430 54.840 -0.016 0.000 0.763 151 L CB -0.483 41.611 42.059 0.058 0.000 0.908 151 L HN 0.254 nan 8.230 nan 0.000 0.437 152 E N -0.347 119.850 120.200 -0.006 0.000 2.358 152 E HA -0.198 4.179 4.350 0.046 0.000 0.195 152 E C 1.908 178.498 176.600 -0.017 0.000 1.010 152 E CA 0.458 56.861 56.400 0.004 0.000 0.856 152 E CB 0.180 29.892 29.700 0.021 0.000 0.795 152 E HN 0.461 nan 8.360 nan 0.000 0.504 153 E N 0.742 120.904 120.200 -0.063 0.000 2.051 153 E HA -0.124 4.254 4.350 0.046 0.000 0.189 153 E C 1.987 178.526 176.600 -0.102 0.000 0.979 153 E CA 1.488 57.844 56.400 -0.074 0.000 0.803 153 E CB 0.358 30.017 29.700 -0.068 0.000 0.761 153 E HN 0.221 nan 8.360 nan 0.000 0.451 154 V N -1.012 118.787 119.914 -0.191 0.000 3.644 154 V HA 0.264 4.411 4.120 0.046 0.000 0.267 154 V C 0.586 176.717 176.094 0.063 0.000 1.277 154 V CA -0.390 61.852 62.300 -0.097 0.000 1.096 154 V CB 0.868 32.584 31.823 -0.179 0.000 0.828 154 V HN -0.052 nan 8.190 nan 0.000 0.446 155 V N 2.383 122.330 119.914 0.055 0.000 2.350 155 V HA 0.322 4.470 4.120 0.046 0.000 0.276 155 V C 1.177 177.331 176.094 0.099 0.000 1.028 155 V CA -0.147 62.231 62.300 0.129 0.000 0.860 155 V CB 1.114 32.991 31.823 0.091 0.000 0.990 155 V HN 0.443 nan 8.190 nan 0.000 0.453 156 L N 5.821 127.119 121.223 0.126 0.000 1.978 156 L HA -0.182 4.186 4.340 0.046 0.000 0.218 156 L C 1.944 178.816 176.870 0.002 0.000 1.075 156 L CA 2.203 57.078 54.840 0.058 0.000 0.767 156 L CB -0.429 41.648 42.059 0.031 0.000 0.890 156 L HN 0.638 nan 8.230 nan 0.000 0.434 157 L N -0.537 120.696 121.223 0.016 0.000 2.265 157 L HA -0.138 4.229 4.340 0.046 0.000 0.215 157 L C 2.018 178.877 176.870 -0.018 0.000 1.117 157 L CA 0.778 55.604 54.840 -0.023 0.000 0.782 157 L CB -0.596 41.463 42.059 -0.000 0.000 0.914 157 L HN 0.377 nan 8.230 nan 0.000 0.441 158 E N -0.425 119.783 120.200 0.012 0.000 2.474 158 E HA 0.081 4.458 4.350 0.046 0.000 0.195 158 E C 0.292 176.911 176.600 0.031 0.000 1.039 158 E CA 0.139 56.550 56.400 0.019 0.000 0.881 158 E CB 0.195 29.911 29.700 0.026 0.000 0.970 158 E HN 0.551 nan 8.360 nan 0.000 0.486 159 Q N 2.037 121.865 119.800 0.046 0.000 2.259 159 Q HA 0.235 4.602 4.340 0.046 0.000 0.246 159 Q C -2.261 173.808 176.000 0.116 0.000 0.920 159 Q CA -2.038 53.826 55.803 0.103 0.000 0.895 159 Q CB 0.997 29.867 28.738 0.220 0.000 1.220 159 Q HN -0.042 nan 8.270 nan 0.000 0.439 160 P HA -0.039 nan 4.420 nan 0.000 0.276 160 P C -0.725 176.732 177.300 0.261 0.000 1.235 160 P CA -0.206 62.976 63.100 0.137 0.000 0.772 160 P CB 0.354 32.105 31.700 0.085 0.000 0.871 161 F N 4.676 124.640 119.950 0.024 0.000 2.608 161 F HA -0.088 4.462 4.527 0.039 0.000 0.380 161 F C 1.503 177.373 175.800 0.115 0.000 1.083 161 F CA -0.206 57.814 58.000 0.032 0.000 1.266 161 F CB 0.131 39.098 39.000 -0.056 0.000 1.076 161 F HN 0.100 nan 8.300 nan 0.000 0.574 162 V N 6.097 125.996 119.914 -0.026 0.000 2.392 162 V HA -0.309 3.839 4.120 0.046 0.000 0.249 162 V C 1.998 177.789 176.094 -0.505 0.000 1.059 162 V CA 2.333 64.467 62.300 -0.277 0.000 1.051 162 V CB -0.612 31.059 31.823 -0.253 0.000 0.658 162 V HN 0.704 nan 8.190 nan 0.000 0.455 163 K N -0.529 119.231 120.400 -1.067 0.000 2.444 163 K HA 0.056 4.403 4.320 0.046 0.000 0.193 163 K C 0.109 176.484 176.600 -0.376 0.000 1.024 163 K CA 0.445 56.309 56.287 -0.705 0.000 1.077 163 K CB 0.267 32.318 32.500 -0.747 0.000 0.833 163 K HN 0.322 nan 8.250 nan 0.000 0.517 164 D N 0.676 120.908 120.400 -0.280 0.000 2.492 164 D HA -0.046 4.621 4.640 0.046 0.000 0.229 164 D C -0.551 175.774 176.300 0.041 0.000 1.345 164 D CA -0.245 53.734 54.000 -0.035 0.000 0.912 164 D CB 0.295 41.144 40.800 0.081 0.000 1.526 164 D HN 0.056 nan 8.370 nan 0.000 0.505 165 D N 1.560 121.963 120.400 0.006 0.000 2.392 165 D HA -0.123 4.545 4.640 0.046 0.000 0.228 165 D C 0.810 177.137 176.300 0.045 0.000 1.003 165 D CA 0.567 54.589 54.000 0.036 0.000 0.917 165 D CB 0.113 40.917 40.800 0.008 0.000 0.890 165 D HN 0.350 nan 8.370 nan 0.000 0.532 166 K N -0.347 120.080 120.400 0.044 0.000 2.444 166 K HA 0.189 4.536 4.320 0.046 0.000 0.193 166 K C -0.344 176.285 176.600 0.048 0.000 1.024 166 K CA -0.002 56.307 56.287 0.037 0.000 1.077 166 K CB 1.075 33.592 32.500 0.027 0.000 0.833 166 K HN 0.029 nan 8.250 nan 0.000 0.517 167 V N 1.581 121.540 119.914 0.076 0.000 2.638 167 V HA 0.195 4.342 4.120 0.046 0.000 0.306 167 V C -0.406 175.730 176.094 0.070 0.000 1.052 167 V CA -1.103 61.239 62.300 0.069 0.000 0.885 167 V CB 2.001 33.880 31.823 0.093 0.000 0.999 167 V HN 0.034 nan 8.190 nan 0.000 0.424 168 K N 2.141 122.553 120.400 0.021 0.000 2.154 168 K HA 0.378 4.726 4.320 0.046 0.000 0.264 168 K C 0.933 177.490 176.600 -0.072 0.000 1.008 168 K CA -0.469 55.818 56.287 0.000 0.000 0.937 168 K CB 1.777 34.274 32.500 -0.006 0.000 1.002 168 K HN 0.434 nan 8.250 nan 0.000 0.469 169 V N 3.196 123.031 119.914 -0.132 0.000 2.380 169 V HA -0.338 3.809 4.120 0.046 0.000 0.251 169 V C 2.238 178.198 176.094 -0.222 0.000 1.063 169 V CA 2.125 64.251 62.300 -0.290 0.000 1.055 169 V CB -0.774 30.817 31.823 -0.386 0.000 0.657 169 V HN 0.838 nan 8.190 nan 0.000 0.455 170 K N 0.623 120.947 120.400 -0.127 0.000 2.147 170 K HA -0.255 4.092 4.320 0.046 0.000 0.205 170 K C 1.948 178.495 176.600 -0.087 0.000 1.049 170 K CA 2.036 58.269 56.287 -0.090 0.000 0.936 170 K CB -0.251 32.221 32.500 -0.047 0.000 0.722 170 K HN 0.432 nan 8.250 nan 0.000 0.446 171 E N 1.419 121.569 120.200 -0.083 0.000 2.158 171 E HA -0.109 4.268 4.350 0.046 0.000 0.191 171 E C 1.897 178.438 176.600 -0.099 0.000 0.982 171 E CA 0.480 56.840 56.400 -0.066 0.000 0.823 171 E CB -0.182 29.496 29.700 -0.038 0.000 0.766 171 E HN 0.335 nan 8.360 nan 0.000 0.468 172 L N 0.337 121.457 121.223 -0.171 0.000 2.042 172 L HA -0.088 4.280 4.340 0.046 0.000 0.210 172 L C 2.108 178.853 176.870 -0.210 0.000 1.076 172 L CA 1.704 56.391 54.840 -0.255 0.000 0.749 172 L CB -0.431 41.284 42.059 -0.573 0.000 0.893 172 L HN 0.240 nan 8.230 nan 0.000 0.432 173 I N -0.757 119.696 120.570 -0.197 0.000 2.226 173 I HA -0.278 3.920 4.170 0.046 0.000 0.245 173 I C 2.465 178.539 176.117 -0.072 0.000 1.100 173 I CA 0.925 62.147 61.300 -0.131 0.000 1.374 173 I CB -0.455 37.477 38.000 -0.114 0.000 1.057 173 I HN 0.365 nan 8.210 nan 0.000 0.413 174 Q N 0.458 120.221 119.800 -0.062 0.000 2.170 174 Q HA -0.228 4.139 4.340 0.046 0.000 0.203 174 Q C 2.139 178.122 176.000 -0.029 0.000 0.976 174 Q CA 1.503 57.286 55.803 -0.034 0.000 0.858 174 Q CB -0.354 28.368 28.738 -0.028 0.000 0.907 174 Q HN 0.623 nan 8.270 nan 0.000 0.433 175 Q N -0.231 119.544 119.800 -0.043 0.000 2.079 175 Q HA -0.062 4.306 4.340 0.046 0.000 0.200 175 Q C 2.035 178.023 176.000 -0.020 0.000 0.974 175 Q CA 1.299 57.084 55.803 -0.029 0.000 0.840 175 Q CB -0.130 28.586 28.738 -0.036 0.000 0.898 175 Q HN 0.376 nan 8.270 nan 0.000 0.430 176 A N 0.921 123.721 122.820 -0.033 0.000 1.898 176 A HA -0.162 4.185 4.320 0.046 0.000 0.216 176 A C 2.020 179.618 177.584 0.024 0.000 1.181 176 A CA 1.060 53.092 52.037 -0.008 0.000 0.620 176 A CB -0.600 18.383 19.000 -0.028 0.000 0.819 176 A HN 0.295 nan 8.150 nan 0.000 0.442 177 I N -0.234 120.347 120.570 0.017 0.000 2.226 177 I HA -0.290 3.907 4.170 0.046 0.000 0.245 177 I C 2.942 179.072 176.117 0.023 0.000 1.100 177 I CA 1.068 62.384 61.300 0.028 0.000 1.374 177 I CB -0.310 37.701 38.000 0.018 0.000 1.057 177 I HN 0.368 nan 8.210 nan 0.000 0.413 178 A N 0.786 123.614 122.820 0.013 0.000 1.898 178 A HA -0.247 4.101 4.320 0.046 0.000 0.216 178 A C 2.276 179.871 177.584 0.019 0.000 1.181 178 A CA 2.036 54.081 52.037 0.013 0.000 0.620 178 A CB -0.390 18.614 19.000 0.007 0.000 0.819 178 A HN 0.304 nan 8.150 nan 0.000 0.442 179 K N 0.218 120.630 120.400 0.021 0.000 2.007 179 K HA 0.056 4.403 4.320 0.046 0.000 0.206 179 K C 1.642 178.265 176.600 0.039 0.000 1.047 179 K CA 1.652 57.955 56.287 0.028 0.000 0.937 179 K CB -0.527 31.989 32.500 0.027 0.000 0.718 179 K HN 0.427 nan 8.250 nan 0.000 0.438 180 I N -0.426 120.174 120.570 0.050 0.000 2.252 180 I HA -0.052 4.146 4.170 0.046 0.000 0.245 180 I C 1.401 177.550 176.117 0.053 0.000 1.102 180 I CA 1.311 62.649 61.300 0.064 0.000 1.385 180 I CB -0.299 37.757 38.000 0.093 0.000 1.064 180 I HN 0.618 nan 8.210 nan 0.000 0.414 181 G N 0.972 109.797 108.800 0.041 0.000 2.144 181 G HA2 -0.194 3.793 3.960 0.046 0.000 0.218 181 G HA3 -0.194 3.793 3.960 0.046 0.000 0.218 181 G C -0.020 174.895 174.900 0.026 0.000 0.988 181 G CA -0.295 44.823 45.100 0.031 0.000 0.659 181 G HN 0.442 nan 8.290 nan 0.000 0.522 182 E N -0.228 119.989 120.200 0.029 0.000 2.343 182 E HA 0.299 4.677 4.350 0.046 0.000 0.270 182 E C -0.399 176.219 176.600 0.029 0.000 0.895 182 E CA -0.940 55.471 56.400 0.018 0.000 0.767 182 E CB 1.361 31.059 29.700 -0.002 0.000 1.248 182 E HN 0.208 nan 8.360 nan 0.000 0.440 183 N N 2.235 120.949 118.700 0.023 0.000 2.492 183 N HA 0.129 4.896 4.740 0.046 0.000 0.262 183 N C -0.937 174.606 175.510 0.055 0.000 1.202 183 N CA 0.256 53.325 53.050 0.031 0.000 0.926 183 N CB 0.512 39.013 38.487 0.022 0.000 1.078 183 N HN 0.332 nan 8.380 nan 0.000 0.454 184 I N 2.913 123.527 120.570 0.073 0.000 2.545 184 I HA 0.329 4.526 4.170 0.046 0.000 0.292 184 I C -0.740 175.424 176.117 0.078 0.000 1.040 184 I CA -0.880 60.494 61.300 0.123 0.000 1.068 184 I CB 2.115 40.210 38.000 0.158 0.000 1.251 184 I HN 0.179 nan 8.210 nan 0.000 0.424 185 V N 6.264 126.232 119.914 0.091 0.000 2.686 185 V HA 0.332 4.480 4.120 0.046 0.000 0.306 185 V C -0.311 175.820 176.094 0.061 0.000 1.065 185 V CA -0.798 61.537 62.300 0.059 0.000 0.894 185 V CB 2.338 34.194 31.823 0.054 0.000 1.004 185 V HN 0.353 nan 8.190 nan 0.000 0.424 186 V N 5.222 125.162 119.914 0.044 0.000 2.372 186 V HA 0.267 4.415 4.120 0.046 0.000 0.261 186 V C 1.328 177.468 176.094 0.076 0.000 1.055 186 V CA 0.065 62.400 62.300 0.058 0.000 0.930 186 V CB 0.757 32.615 31.823 0.059 0.000 1.031 186 V HN 0.896 nan 8.190 nan 0.000 0.479 187 R N 4.640 125.184 120.500 0.074 0.000 2.075 187 R HA 0.096 4.463 4.340 0.046 0.000 0.226 187 R C 0.669 176.996 176.300 0.044 0.000 1.114 187 R CA 1.013 57.147 56.100 0.057 0.000 0.972 187 R CB 0.321 30.651 30.300 0.050 0.000 0.869 187 R HN 0.838 nan 8.270 nan 0.000 0.437 188 R N -1.634 118.900 120.500 0.056 0.000 2.765 188 R HA 0.257 4.624 4.340 0.046 0.000 0.277 188 R C -1.577 174.762 176.300 0.065 0.000 1.028 188 R CA -0.918 55.169 56.100 -0.022 0.000 0.860 188 R CB 0.685 30.949 30.300 -0.060 0.000 1.270 188 R HN 0.018 nan 8.270 nan 0.000 0.484 189 F N -0.787 119.174 119.950 0.017 0.000 2.645 189 F HA 0.819 5.363 4.527 0.029 0.000 0.310 189 F C -1.120 174.683 175.800 0.006 0.000 1.102 189 F CA -1.440 56.566 58.000 0.011 0.000 0.952 189 F CB 1.479 40.490 39.000 0.018 0.000 1.326 189 F HN 0.936 nan 8.300 nan 0.000 0.456 190 C N 1.741 121.183 119.300 0.236 0.000 2.535 190 C HA 0.883 5.370 4.460 0.046 0.000 0.319 190 C C -0.876 174.237 174.990 0.204 0.000 1.171 190 C CA -0.750 58.350 59.018 0.137 0.000 1.394 190 C CB 1.571 29.287 27.740 -0.040 0.000 1.990 190 C HN 1.259 nan 8.230 nan 0.000 0.466 191 R N 2.922 123.604 120.500 0.304 0.000 2.439 191 R HA 0.718 5.085 4.340 0.046 0.000 0.310 191 R C -1.855 174.712 176.300 0.444 0.000 0.955 191 R CA -0.404 55.863 56.100 0.278 0.000 0.853 191 R CB 0.880 31.327 30.300 0.245 0.000 1.171 191 R HN 0.711 nan 8.270 nan 0.000 0.449 192 F N 2.174 122.164 119.950 0.067 0.000 2.458 192 F HA 0.394 4.992 4.527 0.118 0.000 0.336 192 F C 0.048 175.864 175.800 0.026 0.000 1.114 192 F CA -1.140 56.884 58.000 0.040 0.000 0.987 192 F CB 1.986 41.008 39.000 0.036 0.000 1.130 192 F HN 0.526 nan 8.300 nan 0.000 0.458 193 E N 3.965 124.257 120.200 0.153 0.000 2.224 193 E HA 0.283 4.661 4.350 0.046 0.000 0.265 193 E C -1.276 175.334 176.600 0.017 0.000 0.878 193 E CA -0.799 55.641 56.400 0.067 0.000 0.759 193 E CB 1.829 31.545 29.700 0.027 0.000 1.164 193 E HN 0.598 nan 8.360 nan 0.000 0.414 194 L N 5.059 126.293 121.223 0.018 0.000 2.584 194 L HA 0.122 4.489 4.340 0.046 0.000 0.272 194 L C 0.905 177.762 176.870 -0.021 0.000 1.195 194 L CA 2.307 57.147 54.840 -0.002 0.000 0.920 194 L CB -0.446 41.617 42.059 0.006 0.000 1.173 194 L HN 1.087 nan 8.230 nan 0.000 0.489 195 G N 3.337 112.116 108.800 -0.035 0.000 2.179 195 G HA2 -0.217 3.770 3.960 0.046 0.000 0.260 195 G HA3 -0.217 3.770 3.960 0.046 0.000 0.260 195 G C 0.209 175.085 174.900 -0.041 0.000 0.977 195 G CA 0.393 45.471 45.100 -0.036 0.000 0.641 195 G HN 1.265 nan 8.290 nan 0.000 0.533 196 A N 0.000 122.791 122.820 -0.048 0.000 2.254 196 A HA 0.000 4.348 4.320 0.046 0.000 0.244 196 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 196 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486