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 3da0_1_A DATA FIRST_RESID 34 DATA SEQUENCE NVVHKTGDET IAGKKTFTGN VEVNGSLTLP VQTLTVEAGN GLQLQLTKKN DATA SEQUENCE NDLVIVRFFG SVSNIQKGWN MSGTWVDRPF RPAAVQSLVG HFAGRDTSFH DATA SEQUENCE IDINPNGSIT WWGANIDKTP IATRGNGSYF IK 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.485 175.510 -0.041 0.000 1.280 34 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 34 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 35 V N 0.755 120.618 119.914 -0.085 0.000 2.630 35 V HA 0.552 4.719 4.120 0.077 0.000 0.305 35 V C 0.182 176.055 176.094 -0.368 0.000 1.046 35 V CA -0.752 61.417 62.300 -0.220 0.000 0.934 35 V CB 1.966 33.627 31.823 -0.270 0.000 1.003 35 V HN -0.083 nan 8.190 nan 0.000 0.451 36 V N 4.357 124.095 119.914 -0.293 0.000 2.498 36 V HA 0.357 4.523 4.120 0.077 0.000 0.279 36 V C -0.243 175.646 176.094 -0.342 0.000 1.048 36 V CA -0.399 61.770 62.300 -0.218 0.000 0.967 36 V CB 0.915 32.696 31.823 -0.071 0.000 0.988 36 V HN 0.924 nan 8.190 nan 0.000 0.473 37 H N 2.458 121.539 119.070 0.018 0.000 2.615 37 H HA 0.445 5.047 4.556 0.077 0.000 0.346 37 H C 0.346 175.686 175.328 0.020 0.000 1.200 37 H CA -0.849 55.209 56.048 0.016 0.000 1.264 37 H CB 1.255 31.024 29.762 0.012 0.000 1.699 37 H HN 0.448 nan 8.280 nan 0.000 0.567 38 K N 0.231 120.726 120.400 0.159 0.000 2.458 38 K HA 0.080 4.446 4.320 0.077 0.000 0.194 38 K C -0.099 176.546 176.600 0.074 0.000 1.024 38 K CA 0.301 56.642 56.287 0.089 0.000 1.108 38 K CB 0.344 32.883 32.500 0.065 0.000 0.846 38 K HN 0.656 nan 8.250 nan 0.000 0.518 39 T N -3.102 111.505 114.554 0.087 0.000 2.883 39 T HA 0.690 5.086 4.350 0.077 0.000 0.296 39 T C 0.028 174.757 174.700 0.049 0.000 1.117 39 T CA -0.411 61.717 62.100 0.047 0.000 1.006 39 T CB 2.171 71.049 68.868 0.018 0.000 1.191 39 T HN 0.195 nan 8.240 nan 0.000 0.508 40 G N 1.128 109.944 108.800 0.027 0.000 2.692 40 G HA2 0.107 4.114 3.960 0.077 0.000 0.686 40 G HA3 0.107 4.114 3.960 0.077 0.000 0.686 40 G C -1.313 173.608 174.900 0.034 0.000 1.243 40 G CA -0.804 44.309 45.100 0.021 0.000 0.782 40 G HN 0.949 nan 8.290 nan 0.000 0.625 41 D N 1.707 122.121 120.400 0.025 0.000 2.348 41 D HA 0.510 5.196 4.640 0.077 0.000 0.253 41 D C 0.668 176.990 176.300 0.037 0.000 1.161 41 D CA 0.726 54.742 54.000 0.027 0.000 0.876 41 D CB 0.960 41.770 40.800 0.018 0.000 1.160 41 D HN 0.534 nan 8.370 nan 0.000 0.459 42 E N 0.619 120.844 120.200 0.043 0.000 2.366 42 E HA 0.355 4.751 4.350 0.077 0.000 0.278 42 E C -0.918 175.706 176.600 0.040 0.000 0.923 42 E CA -0.828 55.603 56.400 0.051 0.000 0.761 42 E CB 1.987 31.732 29.700 0.074 0.000 1.231 42 E HN 0.158 nan 8.360 nan 0.000 0.443 43 T N 2.353 116.929 114.554 0.036 0.000 2.829 43 T HA 0.550 4.946 4.350 0.077 0.000 0.282 43 T C -0.182 174.535 174.700 0.029 0.000 0.990 43 T CA -0.358 61.759 62.100 0.029 0.000 1.028 43 T CB 0.350 69.232 68.868 0.024 0.000 0.951 43 T HN 0.256 nan 8.240 nan 0.000 0.460 44 I N 2.527 123.114 120.570 0.028 0.000 2.468 44 I HA 0.575 4.791 4.170 0.077 0.000 0.285 44 I C 0.145 176.274 176.117 0.021 0.000 1.039 44 I CA -0.983 60.332 61.300 0.025 0.000 1.074 44 I CB 1.571 39.593 38.000 0.037 0.000 1.228 44 I HN 0.652 nan 8.210 nan 0.000 0.436 45 A N 4.498 127.325 122.820 0.011 0.000 2.269 45 A HA 0.982 5.348 4.320 0.077 0.000 0.319 45 A C 0.316 177.900 177.584 0.000 0.000 1.110 45 A CA 0.009 52.050 52.037 0.007 0.000 0.847 45 A CB 1.067 20.070 19.000 0.005 0.000 1.161 45 A HN 1.157 nan 8.150 nan 0.000 0.497 46 G N -0.254 108.545 108.800 -0.001 0.000 2.629 46 G HA2 0.038 4.044 3.960 0.077 0.000 0.686 46 G HA3 0.038 4.044 3.960 0.077 0.000 0.686 46 G C -0.500 174.394 174.900 -0.010 0.000 1.232 46 G CA -0.198 44.895 45.100 -0.011 0.000 0.803 46 G HN 0.942 nan 8.290 nan 0.000 0.638 47 K N 0.896 121.286 120.400 -0.016 0.000 2.316 47 K HA 0.386 4.752 4.320 0.077 0.000 0.289 47 K C -0.099 176.476 176.600 -0.041 0.000 1.070 47 K CA -0.473 55.806 56.287 -0.015 0.000 0.928 47 K CB 0.251 32.742 32.500 -0.015 0.000 1.039 47 K HN 0.286 nan 8.250 nan 0.000 0.480 48 K N 3.331 123.711 120.400 -0.034 0.000 2.293 48 K HA 0.207 4.573 4.320 0.077 0.000 0.267 48 K C -0.838 175.690 176.600 -0.121 0.000 1.010 48 K CA -0.529 55.678 56.287 -0.133 0.000 0.875 48 K CB 1.800 34.226 32.500 -0.123 0.000 1.106 48 K HN 0.474 nan 8.250 nan 0.000 0.450 49 T N 3.868 118.297 114.554 -0.209 0.000 2.770 49 T HA 0.408 4.804 4.350 0.077 0.000 0.297 49 T C -0.352 174.223 174.700 -0.209 0.000 0.997 49 T CA -0.455 61.584 62.100 -0.103 0.000 0.949 49 T CB -0.125 68.705 68.868 -0.064 0.000 0.941 49 T HN 0.169 nan 8.240 nan 0.000 0.457 50 F N 2.646 122.587 119.950 -0.014 0.000 2.404 50 F HA 0.275 4.848 4.527 0.076 0.000 0.358 50 F C 2.011 177.803 175.800 -0.013 0.000 1.120 50 F CA -0.811 57.181 58.000 -0.013 0.000 1.144 50 F CB 1.215 40.208 39.000 -0.013 0.000 1.133 50 F HN 0.590 nan 8.300 nan 0.000 0.495 51 T N -0.742 113.874 114.554 0.103 0.000 3.067 51 T HA 0.270 4.666 4.350 0.077 0.000 0.257 51 T C 1.054 175.795 174.700 0.067 0.000 1.105 51 T CA 0.436 62.572 62.100 0.060 0.000 1.104 51 T CB -0.208 68.671 68.868 0.018 0.000 0.925 51 T HN 0.590 nan 8.240 nan 0.000 0.498 52 G N 1.198 110.056 108.800 0.096 0.000 2.736 52 G HA2 0.503 4.510 3.960 0.077 0.000 0.229 52 G HA3 0.503 4.510 3.960 0.077 0.000 0.229 52 G C -0.704 174.233 174.900 0.062 0.000 1.380 52 G CA -0.951 44.191 45.100 0.070 0.000 1.040 52 G HN 0.291 nan 8.290 nan 0.000 0.568 53 N N -0.397 118.324 118.700 0.035 0.000 2.499 53 N HA 0.415 5.201 4.740 0.077 0.000 0.281 53 N C -0.773 174.725 175.510 -0.019 0.000 1.098 53 N CA -0.114 52.939 53.050 0.004 0.000 0.979 53 N CB 2.017 40.504 38.487 -0.001 0.000 1.121 53 N HN 0.098 nan 8.380 nan 0.000 0.466 54 V N 1.278 121.146 119.914 -0.076 0.000 2.540 54 V HA 0.326 4.492 4.120 0.077 0.000 0.302 54 V C 0.075 176.094 176.094 -0.125 0.000 1.035 54 V CA -0.758 61.446 62.300 -0.160 0.000 0.873 54 V CB 1.936 33.542 31.823 -0.362 0.000 0.992 54 V HN 0.628 nan 8.190 nan 0.000 0.428 55 E N 3.206 123.343 120.200 -0.105 0.000 2.212 55 E HA 0.731 5.127 4.350 0.077 0.000 0.268 55 E C -1.810 174.740 176.600 -0.083 0.000 0.902 55 E CA -0.540 55.814 56.400 -0.077 0.000 0.779 55 E CB 2.245 31.917 29.700 -0.047 0.000 1.172 55 E HN 0.450 nan 8.360 nan 0.000 0.409 56 V N 4.858 124.730 119.914 -0.070 0.000 2.444 56 V HA 0.232 4.398 4.120 0.077 0.000 0.294 56 V C 0.350 176.420 176.094 -0.039 0.000 1.022 56 V CA -0.766 61.498 62.300 -0.060 0.000 0.850 56 V CB 1.532 33.315 31.823 -0.067 0.000 0.992 56 V HN 0.757 nan 8.190 nan 0.000 0.426 57 N N 2.805 121.487 118.700 -0.030 0.000 2.409 57 N HA 0.059 4.845 4.740 0.077 0.000 0.174 57 N C 1.153 176.653 175.510 -0.017 0.000 1.037 57 N CA 0.815 53.852 53.050 -0.021 0.000 0.898 57 N CB 0.857 39.334 38.487 -0.016 0.000 1.010 57 N HN 0.776 nan 8.380 nan 0.000 0.445 58 G N 0.266 109.056 108.800 -0.017 0.000 2.735 58 G HA2 0.109 4.115 3.960 0.077 0.000 0.192 58 G HA3 0.109 4.115 3.960 0.077 0.000 0.192 58 G C -0.234 174.657 174.900 -0.015 0.000 1.547 58 G CA -0.138 44.954 45.100 -0.013 0.000 1.080 58 G HN 0.160 nan 8.290 nan 0.000 0.569 59 S N -1.036 114.656 115.700 -0.013 0.000 2.508 59 S HA 0.473 4.989 4.470 0.077 0.000 0.284 59 S C -0.650 173.940 174.600 -0.017 0.000 1.192 59 S CA -0.660 57.532 58.200 -0.013 0.000 1.070 59 S CB 1.036 64.231 63.200 -0.008 0.000 1.004 59 S HN 0.540 nan 8.310 nan 0.000 0.493 60 L N 5.206 126.417 121.223 -0.020 0.000 2.264 60 L HA 0.550 4.936 4.340 0.077 0.000 0.289 60 L C -0.275 176.586 176.870 -0.015 0.000 1.044 60 L CA 0.387 55.213 54.840 -0.023 0.000 0.807 60 L CB 1.167 43.206 42.059 -0.033 0.000 1.192 60 L HN 0.665 nan 8.230 nan 0.000 0.425 61 T N 6.700 121.247 114.554 -0.012 0.000 2.758 61 T HA 0.634 5.030 4.350 0.077 0.000 0.285 61 T C -0.232 174.464 174.700 -0.006 0.000 0.981 61 T CA -0.263 61.833 62.100 -0.006 0.000 0.965 61 T CB 0.617 69.484 68.868 -0.002 0.000 0.927 61 T HN 0.457 nan 8.240 nan 0.000 0.448 62 L N 3.734 124.954 121.223 -0.006 0.000 2.309 62 L HA 0.585 4.971 4.340 0.077 0.000 0.261 62 L C -2.230 174.637 176.870 -0.005 0.000 1.021 62 L CA -2.792 52.043 54.840 -0.007 0.000 0.823 62 L CB 1.498 43.550 42.059 -0.011 0.000 1.366 62 L HN 0.359 nan 8.230 nan 0.000 0.423 63 P HA 0.171 nan 4.420 nan 0.000 0.268 63 P C -1.178 176.116 177.300 -0.010 0.000 1.205 63 P CA -0.112 62.983 63.100 -0.008 0.000 0.771 63 P CB 0.750 32.441 31.700 -0.015 0.000 0.858 64 V N 3.645 123.561 119.914 0.003 0.000 2.735 64 V HA 0.412 4.578 4.120 0.077 0.000 0.310 64 V C -0.193 175.923 176.094 0.037 0.000 1.061 64 V CA -0.531 61.778 62.300 0.014 0.000 0.913 64 V CB 1.894 33.731 31.823 0.024 0.000 1.005 64 V HN 0.493 nan 8.190 nan 0.000 0.428 65 Q N 1.530 121.370 119.800 0.067 0.000 2.389 65 Q HA 0.735 5.121 4.340 0.077 0.000 0.277 65 Q C -0.832 175.368 176.000 0.334 0.000 1.082 65 Q CA -0.739 55.162 55.803 0.165 0.000 0.810 65 Q CB 3.025 31.834 28.738 0.118 0.000 1.374 65 Q HN 0.946 nan 8.270 nan 0.000 0.422 66 T N -1.088 113.649 114.554 0.306 0.000 2.916 66 T HA 0.845 5.241 4.350 0.077 0.000 0.292 66 T C -1.207 173.504 174.700 0.018 0.000 1.064 66 T CA -0.837 61.386 62.100 0.205 0.000 1.011 66 T CB 1.654 70.576 68.868 0.088 0.000 1.152 66 T HN 0.430 nan 8.240 nan 0.000 0.510 67 L N 0.432 121.506 121.223 -0.247 0.000 2.549 67 L HA 0.665 5.051 4.340 0.077 0.000 0.259 67 L C -1.070 175.663 176.870 -0.228 0.000 0.934 67 L CA -0.120 54.500 54.840 -0.366 0.000 0.865 67 L CB 2.407 43.905 42.059 -0.935 0.000 1.352 67 L HN 0.945 nan 8.230 nan 0.000 0.410 68 T N 3.759 118.241 114.554 -0.120 0.000 2.794 68 T HA 0.717 5.113 4.350 0.077 0.000 0.280 68 T C -0.887 173.793 174.700 -0.033 0.000 0.987 68 T CA -0.390 61.680 62.100 -0.050 0.000 0.993 68 T CB 1.470 70.326 68.868 -0.021 0.000 0.939 68 T HN 0.387 nan 8.240 nan 0.000 0.449 69 V N 3.716 123.635 119.914 0.008 0.000 2.407 69 V HA 0.316 4.482 4.120 0.077 0.000 0.291 69 V C -0.096 176.046 176.094 0.080 0.000 1.018 69 V CA -0.967 61.358 62.300 0.043 0.000 0.842 69 V CB 1.676 33.532 31.823 0.054 0.000 0.996 69 V HN 0.765 nan 8.190 nan 0.000 0.426 70 E N 3.590 123.833 120.200 0.073 0.000 1.814 70 E HA 0.282 4.678 4.350 0.077 0.000 0.264 70 E C 1.068 177.725 176.600 0.095 0.000 1.179 70 E CA -0.015 56.431 56.400 0.077 0.000 0.972 70 E CB 1.310 31.042 29.700 0.054 0.000 1.077 70 E HN 0.776 nan 8.360 nan 0.000 0.417 71 A N 2.410 125.298 122.820 0.113 0.000 2.066 71 A HA 0.269 4.635 4.320 0.077 0.000 0.218 71 A C 1.112 178.763 177.584 0.112 0.000 1.157 71 A CA 0.952 53.067 52.037 0.130 0.000 0.670 71 A CB -0.044 19.045 19.000 0.149 0.000 0.804 71 A HN 0.656 nan 8.150 nan 0.000 0.453 72 G N -1.592 107.253 108.800 0.075 0.000 2.484 72 G HA2 0.089 4.095 3.960 0.077 0.000 0.685 72 G HA3 0.089 4.095 3.960 0.077 0.000 0.685 72 G C -0.113 174.781 174.900 -0.010 0.000 1.294 72 G CA -0.267 44.858 45.100 0.042 0.000 0.879 72 G HN 0.672 nan 8.290 nan 0.000 0.646 73 N N -0.786 117.893 118.700 -0.036 0.000 2.713 73 N HA -0.247 4.539 4.740 0.077 0.000 0.251 73 N C 1.658 177.106 175.510 -0.103 0.000 1.117 73 N CA 2.788 55.779 53.050 -0.098 0.000 0.770 73 N CB -1.022 37.350 38.487 -0.191 0.000 1.137 73 N HN 2.655 nan 8.380 nan 0.000 0.566 74 G N -0.561 108.212 108.800 -0.045 0.000 2.194 74 G HA2 -0.299 3.708 3.960 0.077 0.000 0.236 74 G HA3 -0.299 3.708 3.960 0.077 0.000 0.236 74 G C -0.076 174.831 174.900 0.011 0.000 0.987 74 G CA 0.301 45.388 45.100 -0.023 0.000 0.635 74 G HN 0.407 nan 8.290 nan 0.000 0.520 75 L N 1.349 122.577 121.223 0.007 0.000 2.367 75 L HA 0.716 5.103 4.340 0.077 0.000 0.275 75 L C 0.240 177.195 176.870 0.142 0.000 1.129 75 L CA -0.081 54.805 54.840 0.076 0.000 0.839 75 L CB 1.335 43.432 42.059 0.064 0.000 1.133 75 L HN 0.368 nan 8.230 nan 0.000 0.453 76 Q N 4.700 124.629 119.800 0.216 0.000 2.353 76 Q HA 0.584 4.970 4.340 0.077 0.000 0.268 76 Q C -1.900 174.281 176.000 0.301 0.000 1.045 76 Q CA -0.749 55.194 55.803 0.233 0.000 0.811 76 Q CB 1.600 30.481 28.738 0.238 0.000 1.305 76 Q HN 0.735 nan 8.270 nan 0.000 0.447 77 L N 2.927 124.285 121.223 0.225 0.000 2.346 77 L HA 0.498 4.884 4.340 0.077 0.000 0.276 77 L C -0.652 176.299 176.870 0.135 0.000 1.006 77 L CA -0.762 54.179 54.840 0.170 0.000 0.817 77 L CB 2.083 44.211 42.059 0.115 0.000 1.272 77 L HN 0.611 nan 8.230 nan 0.000 0.421 78 Q N 3.850 123.737 119.800 0.146 0.000 2.357 78 Q HA 0.526 4.913 4.340 0.077 0.000 0.266 78 Q C -1.433 174.582 176.000 0.025 0.000 1.021 78 Q CA -0.774 55.092 55.803 0.105 0.000 0.784 78 Q CB 2.434 31.308 28.738 0.227 0.000 1.243 78 Q HN 0.399 nan 8.270 nan 0.000 0.465 79 L N 1.712 122.908 121.223 -0.046 0.000 2.309 79 L HA 0.549 4.935 4.340 0.077 0.000 0.282 79 L C 0.054 176.972 176.870 0.079 0.000 1.036 79 L CA -0.133 54.697 54.840 -0.017 0.000 0.806 79 L CB 1.863 43.854 42.059 -0.113 0.000 1.220 79 L HN 0.417 nan 8.230 nan 0.000 0.429 80 T N 2.320 116.958 114.554 0.140 0.000 2.840 80 T HA 0.389 4.785 4.350 0.077 0.000 0.287 80 T C -0.648 174.138 174.700 0.143 0.000 0.991 80 T CA -0.756 61.447 62.100 0.172 0.000 0.964 80 T CB 1.336 70.247 68.868 0.072 0.000 0.954 80 T HN 0.429 nan 8.240 nan 0.000 0.438 81 K N 3.247 123.739 120.400 0.153 0.000 2.307 81 K HA 0.476 4.843 4.320 0.077 0.000 0.263 81 K C -0.794 175.764 176.600 -0.069 0.000 0.973 81 K CA -0.735 55.507 56.287 -0.075 0.000 0.846 81 K CB 0.765 33.011 32.500 -0.423 0.000 1.100 81 K HN 0.419 nan 8.250 nan 0.000 0.438 82 K N 2.770 123.131 120.400 -0.064 0.000 2.207 82 K HA 0.174 4.540 4.320 0.077 0.000 0.255 82 K C -0.184 176.390 176.600 -0.042 0.000 0.941 82 K CA -0.862 55.401 56.287 -0.039 0.000 0.825 82 K CB 1.294 33.783 32.500 -0.018 0.000 1.119 82 K HN 0.770 nan 8.250 nan 0.000 0.430 83 N N 1.918 120.596 118.700 -0.036 0.000 2.714 83 N HA -0.256 4.530 4.740 0.077 0.000 0.250 83 N C -0.433 175.049 175.510 -0.047 0.000 1.117 83 N CA 1.163 54.194 53.050 -0.032 0.000 0.719 83 N CB -1.359 37.116 38.487 -0.019 0.000 1.081 83 N HN 0.916 nan 8.380 nan 0.000 0.557 84 N N -1.348 117.304 118.700 -0.079 0.000 2.708 84 N HA -0.249 4.537 4.740 0.077 0.000 0.249 84 N C 0.032 175.496 175.510 -0.076 0.000 1.097 84 N CA 1.793 54.780 53.050 -0.105 0.000 0.710 84 N CB -0.840 37.601 38.487 -0.076 0.000 1.032 84 N HN 0.778 nan 8.380 nan 0.000 0.551 85 D N -1.843 118.525 120.400 -0.053 0.000 2.846 85 D HA 0.160 4.847 4.640 0.077 0.000 0.200 85 D C -0.511 175.833 176.300 0.074 0.000 1.421 85 D CA -0.091 53.922 54.000 0.021 0.000 1.400 85 D CB -0.242 40.573 40.800 0.025 0.000 1.461 85 D HN 0.123 nan 8.370 nan 0.000 0.352 86 L N 2.765 124.031 121.223 0.070 0.000 2.313 86 L HA 0.517 4.904 4.340 0.077 0.000 0.282 86 L C -1.081 175.682 176.870 -0.177 0.000 1.092 86 L CA -0.230 54.617 54.840 0.010 0.000 0.831 86 L CB 1.120 43.213 42.059 0.057 0.000 1.159 86 L HN -0.069 nan 8.230 nan 0.000 0.442 87 V N 6.927 126.604 119.914 -0.394 0.000 2.495 87 V HA 0.471 4.637 4.120 0.077 0.000 0.298 87 V C 0.094 175.964 176.094 -0.373 0.000 1.031 87 V CA -0.555 61.473 62.300 -0.453 0.000 0.871 87 V CB 1.679 32.956 31.823 -0.911 0.000 0.988 87 V HN 0.588 nan 8.190 nan 0.000 0.432 88 I N 4.739 125.198 120.570 -0.184 0.000 2.362 88 I HA 0.438 4.654 4.170 0.077 0.000 0.289 88 I C -0.501 175.557 176.117 -0.097 0.000 0.994 88 I CA -0.732 60.487 61.300 -0.135 0.000 1.158 88 I CB 1.917 39.860 38.000 -0.095 0.000 1.315 88 I HN 0.278 nan 8.210 nan 0.000 0.451 89 V N 7.207 127.045 119.914 -0.125 0.000 2.481 89 V HA 0.437 4.603 4.120 0.077 0.000 0.286 89 V C 0.116 176.003 176.094 -0.344 0.000 1.042 89 V CA -0.622 61.564 62.300 -0.189 0.000 0.928 89 V CB 1.550 33.246 31.823 -0.212 0.000 0.986 89 V HN 0.677 nan 8.190 nan 0.000 0.462 90 R N 3.674 123.992 120.500 -0.302 0.000 2.393 90 R HA 0.537 4.924 4.340 0.077 0.000 0.315 90 R C -1.406 174.619 176.300 -0.458 0.000 0.952 90 R CA -0.466 55.423 56.100 -0.352 0.000 0.842 90 R CB 1.541 31.780 30.300 -0.100 0.000 1.163 90 R HN 0.490 nan 8.270 nan 0.000 0.450 91 F N 3.008 122.770 119.950 -0.315 0.000 2.412 91 F HA 0.386 4.958 4.527 0.075 0.000 0.348 91 F C 0.173 175.559 175.800 -0.691 0.000 1.102 91 F CA 0.001 57.856 58.000 -0.241 0.000 1.196 91 F CB 0.425 39.420 39.000 -0.008 0.000 1.144 91 F HN 0.312 nan 8.300 nan 0.000 0.541 92 F N 0.019 120.147 119.950 0.297 0.000 2.664 92 F HA 0.771 5.343 4.527 0.075 0.000 0.329 92 F C 0.662 176.555 175.800 0.155 0.000 1.090 92 F CA -0.678 57.435 58.000 0.188 0.000 0.978 92 F CB 1.258 40.330 39.000 0.120 0.000 1.378 92 F HN 0.707 nan 8.300 nan 0.000 0.495 93 G N 0.676 109.684 108.800 0.346 0.000 2.584 93 G HA2 0.145 4.152 3.960 0.077 0.000 0.229 93 G HA3 0.145 4.152 3.960 0.077 0.000 0.229 93 G C -1.171 173.806 174.900 0.128 0.000 1.320 93 G CA -0.448 44.766 45.100 0.190 0.000 0.891 93 G HN 0.973 nan 8.290 nan 0.000 0.573 94 S N -1.681 114.055 115.700 0.061 0.000 2.541 94 S HA 0.676 5.192 4.470 0.077 0.000 0.271 94 S C -0.431 174.131 174.600 -0.064 0.000 1.133 94 S CA -0.226 57.984 58.200 0.016 0.000 0.876 94 S CB 2.233 65.439 63.200 0.009 0.000 1.105 94 S HN 1.320 nan 8.310 nan 0.000 0.470 95 V N 2.571 122.405 119.914 -0.133 0.000 2.547 95 V HA 0.891 5.057 4.120 0.077 0.000 0.299 95 V C -0.034 175.884 176.094 -0.293 0.000 1.040 95 V CA -0.454 61.673 62.300 -0.288 0.000 0.913 95 V CB 1.578 33.063 31.823 -0.563 0.000 0.992 95 V HN 1.071 nan 8.190 nan 0.000 0.449 96 S N 1.800 117.318 115.700 -0.302 0.000 2.607 96 S HA 0.577 5.093 4.470 0.077 0.000 0.273 96 S C -0.499 173.934 174.600 -0.279 0.000 1.148 96 S CA -0.829 57.209 58.200 -0.269 0.000 0.833 96 S CB 1.336 64.432 63.200 -0.173 0.000 1.130 96 S HN 0.869 nan 8.310 nan 0.000 0.470 97 N N -0.622 117.928 118.700 -0.249 0.000 2.746 97 N HA -0.154 4.632 4.740 0.077 0.000 0.250 97 N C -0.999 174.370 175.510 -0.235 0.000 1.055 97 N CA 0.946 53.882 53.050 -0.190 0.000 0.699 97 N CB -1.436 36.993 38.487 -0.096 0.000 0.919 97 N HN 0.761 nan 8.380 nan 0.000 0.548 98 I N -0.506 119.802 120.570 -0.437 0.000 2.913 98 I HA 0.293 4.509 4.170 0.077 0.000 0.302 98 I C -1.188 174.443 176.117 -0.810 0.000 1.246 98 I CA -0.530 60.425 61.300 -0.575 0.000 1.010 98 I CB 1.734 39.333 38.000 -0.668 0.000 1.259 98 I HN 0.032 nan 8.210 nan 0.000 0.434 99 Q N 4.497 123.584 119.800 -1.188 0.000 2.416 99 Q HA 0.409 4.795 4.340 0.077 0.000 0.279 99 Q C -1.206 174.482 176.000 -0.519 0.000 1.101 99 Q CA -1.175 54.028 55.803 -0.999 0.000 0.830 99 Q CB 2.123 29.944 28.738 -1.528 0.000 1.402 99 Q HN 0.476 nan 8.270 nan 0.000 0.445 100 K N -0.345 119.923 120.400 -0.220 0.000 2.484 100 K HA 0.216 4.582 4.320 0.077 0.000 0.280 100 K C 0.624 176.980 176.600 -0.408 0.000 1.013 100 K CA 0.759 56.927 56.287 -0.199 0.000 1.029 100 K CB 0.003 32.495 32.500 -0.014 0.000 0.902 100 K HN 0.869 nan 8.250 nan 0.000 0.481 101 G N 2.112 110.335 108.800 -0.961 0.000 2.217 101 G HA2 -0.223 3.783 3.960 0.077 0.000 0.246 101 G HA3 -0.223 3.783 3.960 0.077 0.000 0.246 101 G C -0.654 174.169 174.900 -0.128 0.000 0.990 101 G CA -0.137 44.477 45.100 -0.811 0.000 0.627 101 G HN 0.633 nan 8.290 nan 0.000 0.522 102 W N 1.648 122.770 121.300 -0.296 0.000 2.251 102 W HA 0.677 5.383 4.660 0.076 0.000 0.329 102 W C 0.310 176.749 176.519 -0.133 0.000 1.234 102 W CA -1.250 56.002 57.345 -0.154 0.000 1.228 102 W CB 0.220 29.612 29.460 -0.113 0.000 1.135 102 W HN 0.011 nan 8.180 nan 0.000 0.576 103 N N 2.459 121.224 118.700 0.108 0.000 2.530 103 N HA 0.190 4.976 4.740 0.077 0.000 0.277 103 N C 0.300 175.873 175.510 0.106 0.000 1.168 103 N CA -0.386 52.701 53.050 0.062 0.000 0.979 103 N CB 0.427 38.931 38.487 0.029 0.000 1.141 103 N HN 0.012 nan 8.380 nan 0.000 0.459 104 M N 0.545 120.200 119.600 0.092 0.000 2.252 104 M HA 0.012 4.538 4.480 0.077 0.000 0.333 104 M C 1.037 177.407 176.300 0.117 0.000 1.111 104 M CA 0.237 55.590 55.300 0.087 0.000 1.140 104 M CB -0.314 32.340 32.600 0.091 0.000 1.538 104 M HN 0.579 nan 8.290 nan 0.000 0.448 105 S N -0.120 115.634 115.700 0.091 0.000 2.679 105 S HA 0.390 4.906 4.470 0.077 0.000 0.233 105 S C 0.700 175.363 174.600 0.105 0.000 0.951 105 S CA -0.186 58.071 58.200 0.095 0.000 0.973 105 S CB -0.431 62.799 63.200 0.050 0.000 0.778 105 S HN 0.851 nan 8.310 nan 0.000 0.477 106 G N 0.703 109.590 108.800 0.145 0.000 3.135 106 G HA2 0.546 4.552 3.960 0.077 0.000 0.159 106 G HA3 0.546 4.552 3.960 0.077 0.000 0.159 106 G C -0.769 174.257 174.900 0.211 0.000 1.244 106 G CA -0.645 44.535 45.100 0.134 0.000 0.965 106 G HN 0.278 nan 8.290 nan 0.000 0.599 107 T N 1.089 115.752 114.554 0.181 0.000 2.869 107 T HA 0.269 4.666 4.350 0.077 0.000 0.295 107 T C -0.677 174.236 174.700 0.355 0.000 0.987 107 T CA -0.006 62.211 62.100 0.195 0.000 1.109 107 T CB 0.626 69.561 68.868 0.113 0.000 0.932 107 T HN 0.263 nan 8.240 nan 0.000 0.518 108 W N 2.072 123.395 121.300 0.039 0.000 2.161 108 W HA 0.391 5.073 4.660 0.035 0.000 0.344 108 W C -0.050 176.502 176.519 0.055 0.000 1.262 108 W CA -1.202 56.173 57.345 0.052 0.000 1.270 108 W CB 0.023 29.513 29.460 0.050 0.000 1.126 108 W HN 0.262 nan 8.180 nan 0.000 0.598 109 V N 3.560 123.634 119.914 0.266 0.000 2.572 109 V HA -0.067 4.099 4.120 0.077 0.000 0.291 109 V C 0.225 176.455 176.094 0.227 0.000 1.039 109 V CA -0.394 62.018 62.300 0.187 0.000 1.055 109 V CB -0.037 31.882 31.823 0.159 0.000 0.969 109 V HN 0.299 nan 8.190 nan 0.000 0.482 110 D N 3.744 124.258 120.400 0.189 0.000 2.449 110 D HA 0.073 4.759 4.640 0.077 0.000 0.236 110 D C 1.346 177.805 176.300 0.265 0.000 1.149 110 D CA 0.061 54.187 54.000 0.209 0.000 0.878 110 D CB 0.563 41.471 40.800 0.182 0.000 1.198 110 D HN 0.399 nan 8.370 nan 0.000 0.446 111 R N 1.993 122.620 120.500 0.211 0.000 2.096 111 R HA -0.157 4.230 4.340 0.077 0.000 0.240 111 R C -0.776 175.634 176.300 0.183 0.000 1.139 111 R CA 1.337 57.546 56.100 0.182 0.000 0.952 111 R CB -1.122 29.258 30.300 0.134 0.000 0.854 111 R HN 0.451 nan 8.270 nan 0.000 0.436 112 P HA -0.110 nan 4.420 nan 0.000 0.231 112 P C 0.319 177.601 177.300 -0.029 0.000 1.158 112 P CA 1.227 64.375 63.100 0.080 0.000 0.763 112 P CB 0.035 31.776 31.700 0.068 0.000 0.805 113 F N -1.358 118.661 119.950 0.114 0.000 2.678 113 F HA 0.209 4.777 4.527 0.068 0.000 0.305 113 F C 1.226 177.162 175.800 0.225 0.000 1.090 113 F CA -0.418 57.676 58.000 0.157 0.000 1.272 113 F CB 0.186 39.277 39.000 0.151 0.000 1.060 113 F HN -0.371 nan 8.300 nan 0.000 0.576 114 R N 2.631 123.305 120.500 0.290 0.000 2.442 114 R HA 0.175 4.561 4.340 0.077 0.000 0.291 114 R C -2.391 174.020 176.300 0.185 0.000 1.069 114 R CA -1.494 54.729 56.100 0.205 0.000 1.022 114 R CB -0.142 30.249 30.300 0.151 0.000 0.976 114 R HN -0.076 nan 8.270 nan 0.000 0.443 115 P HA 0.097 nan 4.420 nan 0.000 0.279 115 P C -0.375 176.969 177.300 0.074 0.000 1.252 115 P CA -0.256 62.920 63.100 0.126 0.000 0.811 115 P CB 1.336 33.014 31.700 -0.036 0.000 1.035 116 A N 1.408 124.278 122.820 0.083 0.000 2.014 116 A HA 0.292 4.658 4.320 0.077 0.000 0.218 116 A C 1.187 178.794 177.584 0.038 0.000 1.163 116 A CA 1.454 53.525 52.037 0.058 0.000 0.652 116 A CB -0.751 18.283 19.000 0.057 0.000 0.808 116 A HN 0.739 nan 8.150 nan 0.000 0.449 117 A N -1.319 121.520 122.820 0.031 0.000 2.423 117 A HA 0.590 4.956 4.320 0.077 0.000 0.304 117 A C -0.165 177.407 177.584 -0.020 0.000 1.104 117 A CA -0.292 51.752 52.037 0.012 0.000 0.757 117 A CB 0.823 19.835 19.000 0.020 0.000 1.313 117 A HN 0.906 nan 8.150 nan 0.000 0.423 118 V N 1.699 121.598 119.914 -0.024 0.000 2.599 118 V HA 0.216 4.383 4.120 0.077 0.000 0.300 118 V C -0.624 175.430 176.094 -0.067 0.000 1.034 118 V CA 0.560 62.836 62.300 -0.041 0.000 1.115 118 V CB 0.639 32.456 31.823 -0.009 0.000 0.934 118 V HN 0.777 nan 8.190 nan 0.000 0.485 119 Q N 4.856 124.583 119.800 -0.121 0.000 2.330 119 Q HA 0.454 4.840 4.340 0.077 0.000 0.269 119 Q C -0.685 175.274 176.000 -0.069 0.000 1.022 119 Q CA -0.258 55.458 55.803 -0.145 0.000 0.796 119 Q CB 1.982 30.506 28.738 -0.357 0.000 1.271 119 Q HN 0.791 nan 8.270 nan 0.000 0.450 120 S N 3.145 118.819 115.700 -0.043 0.000 2.438 120 S HA 0.544 5.061 4.470 0.077 0.000 0.293 120 S C -0.046 174.552 174.600 -0.003 0.000 1.141 120 S CA -0.532 57.672 58.200 0.005 0.000 1.080 120 S CB 0.414 63.474 63.200 -0.233 0.000 0.978 120 S HN 0.351 nan 8.310 nan 0.000 0.479 121 L N 3.670 124.969 121.223 0.126 0.000 2.325 121 L HA 0.516 4.902 4.340 0.077 0.000 0.281 121 L C -0.503 176.446 176.870 0.132 0.000 1.004 121 L CA -0.961 53.965 54.840 0.143 0.000 0.823 121 L CB 1.565 43.778 42.059 0.257 0.000 1.236 121 L HN 0.307 nan 8.230 nan 0.000 0.415 122 V N 2.301 122.209 119.914 -0.011 0.000 2.583 122 V HA 0.657 4.824 4.120 0.077 0.000 0.287 122 V C 0.729 176.623 176.094 -0.333 0.000 1.051 122 V CA -0.111 62.064 62.300 -0.208 0.000 1.010 122 V CB 1.250 32.967 31.823 -0.178 0.000 0.988 122 V HN 0.921 nan 8.190 nan 0.000 0.478 123 G N 2.237 110.368 108.800 -1.114 0.000 2.733 123 G HA2 0.571 4.578 3.960 0.077 0.000 0.288 123 G HA3 0.571 4.578 3.960 0.077 0.000 0.288 123 G C -1.602 172.657 174.900 -1.068 0.000 1.373 123 G CA -0.462 43.907 45.100 -1.218 0.000 0.895 123 G HN 0.731 nan 8.290 nan 0.000 0.479 124 H N -0.302 118.440 119.070 -0.546 0.000 2.717 124 H HA 0.488 5.090 4.556 0.077 0.000 0.366 124 H C -1.193 174.081 175.328 -0.091 0.000 1.132 124 H CA -0.598 55.289 56.048 -0.267 0.000 1.180 124 H CB 1.844 31.541 29.762 -0.108 0.000 1.678 124 H HN 0.177 nan 8.280 nan 0.000 0.537 125 F N 2.394 122.010 119.950 -0.556 0.000 2.421 125 F HA 0.302 4.876 4.527 0.077 0.000 0.358 125 F C 1.018 176.571 175.800 -0.411 0.000 1.115 125 F CA -0.358 57.451 58.000 -0.318 0.000 1.160 125 F CB 0.649 39.538 39.000 -0.185 0.000 1.123 125 F HN 0.531 nan 8.300 nan 0.000 0.508 126 A N 2.811 125.687 122.820 0.093 0.000 2.546 126 A HA 0.412 4.778 4.320 0.077 0.000 0.243 126 A C 1.343 179.001 177.584 0.123 0.000 1.063 126 A CA 0.556 52.683 52.037 0.149 0.000 0.757 126 A CB -0.703 18.388 19.000 0.151 0.000 0.991 126 A HN 1.601 nan 8.150 nan 0.000 0.503 127 G N 2.133 111.036 108.800 0.172 0.000 2.162 127 G HA2 -0.229 3.778 3.960 0.077 0.000 0.260 127 G HA3 -0.229 3.778 3.960 0.077 0.000 0.260 127 G C 0.316 175.287 174.900 0.118 0.000 0.976 127 G CA 0.704 45.882 45.100 0.130 0.000 0.655 127 G HN 0.970 nan 8.290 nan 0.000 0.533 128 R N -0.799 119.783 120.500 0.136 0.000 2.919 128 R HA 0.484 4.870 4.340 0.077 0.000 0.260 128 R C -0.232 176.208 176.300 0.233 0.000 1.067 128 R CA -0.839 55.329 56.100 0.114 0.000 1.003 128 R CB 0.775 31.107 30.300 0.052 0.000 1.192 128 R HN -0.051 nan 8.270 nan 0.000 0.488 129 D N 0.862 121.372 120.400 0.184 0.000 2.349 129 D HA -0.019 4.668 4.640 0.077 0.000 0.224 129 D C 0.310 176.747 176.300 0.230 0.000 1.029 129 D CA 0.851 54.975 54.000 0.206 0.000 0.879 129 D CB 0.335 41.204 40.800 0.116 0.000 0.906 129 D HN 0.509 nan 8.370 nan 0.000 0.528 130 T N -1.720 112.966 114.554 0.220 0.000 2.943 130 T HA 0.643 5.039 4.350 0.077 0.000 0.284 130 T C 0.235 175.103 174.700 0.280 0.000 1.015 130 T CA -0.753 61.501 62.100 0.256 0.000 1.042 130 T CB 2.250 71.282 68.868 0.273 0.000 1.055 130 T HN -0.044 nan 8.240 nan 0.000 0.500 131 S N 0.701 116.537 115.700 0.227 0.000 2.661 131 S HA 0.905 5.421 4.470 0.077 0.000 0.285 131 S C -0.997 173.599 174.600 -0.006 0.000 1.138 131 S CA -1.082 57.103 58.200 -0.025 0.000 0.855 131 S CB 1.345 64.513 63.200 -0.052 0.000 1.136 131 S HN 1.103 nan 8.310 nan 0.000 0.484 132 F N -1.387 118.329 119.950 -0.390 0.000 2.692 132 F HA 0.921 5.492 4.527 0.075 0.000 0.320 132 F C -0.765 174.821 175.800 -0.355 0.000 1.123 132 F CA -1.149 56.580 58.000 -0.451 0.000 0.961 132 F CB 0.806 39.350 39.000 -0.759 0.000 1.383 132 F HN 1.028 nan 8.300 nan 0.000 0.483 133 H N 0.077 118.953 119.070 -0.324 0.000 2.895 133 H HA 0.781 5.382 4.556 0.075 0.000 0.373 133 H C -1.390 173.879 175.328 -0.099 0.000 1.174 133 H CA -1.142 54.754 56.048 -0.255 0.000 1.144 133 H CB 1.929 31.589 29.762 -0.170 0.000 1.793 133 H HN 0.963 nan 8.280 nan 0.000 0.551 134 I N -0.613 120.038 120.570 0.135 0.000 2.797 134 I HA 0.591 4.807 4.170 0.077 0.000 0.307 134 I C -1.049 175.254 176.117 0.311 0.000 1.033 134 I CA -1.002 60.399 61.300 0.168 0.000 1.071 134 I CB 2.141 40.311 38.000 0.284 0.000 1.255 134 I HN 0.435 nan 8.210 nan 0.000 0.445 135 D N 4.783 125.352 120.400 0.281 0.000 2.256 135 D HA 0.522 5.208 4.640 0.077 0.000 0.240 135 D C -0.462 175.891 176.300 0.088 0.000 1.062 135 D CA 0.007 54.138 54.000 0.219 0.000 0.832 135 D CB 2.269 43.246 40.800 0.296 0.000 1.135 135 D HN 0.460 nan 8.370 nan 0.000 0.484 136 I N 2.909 123.474 120.570 -0.008 0.000 2.297 136 I HA 0.157 4.373 4.170 0.077 0.000 0.291 136 I C 0.352 176.404 176.117 -0.108 0.000 1.033 136 I CA -0.657 60.592 61.300 -0.084 0.000 1.253 136 I CB 0.475 38.370 38.000 -0.175 0.000 1.396 136 I HN 0.039 nan 8.210 nan 0.000 0.476 137 N N 8.227 126.862 118.700 -0.108 0.000 2.493 137 N HA 0.234 5.020 4.740 0.077 0.000 0.275 137 N C -1.783 173.680 175.510 -0.079 0.000 1.186 137 N CA -1.605 51.390 53.050 -0.092 0.000 0.978 137 N CB 0.968 39.381 38.487 -0.124 0.000 1.184 137 N HN 0.243 nan 8.380 nan 0.000 0.487 138 P HA -0.112 nan 4.420 nan 0.000 0.219 138 P C 0.739 178.056 177.300 0.029 0.000 1.146 138 P CA 1.182 64.285 63.100 0.004 0.000 0.808 138 P CB 0.130 31.841 31.700 0.020 0.000 0.779 139 N N -1.051 117.652 118.700 0.006 0.000 2.461 139 N HA 0.020 4.806 4.740 0.077 0.000 0.188 139 N C 1.319 176.894 175.510 0.109 0.000 1.134 139 N CA 1.079 54.180 53.050 0.085 0.000 0.878 139 N CB -0.909 37.660 38.487 0.137 0.000 0.972 139 N HN 0.213 nan 8.380 nan 0.000 0.456 140 G N -0.491 108.284 108.800 -0.040 0.000 2.234 140 G HA2 -0.293 3.713 3.960 0.077 0.000 0.235 140 G HA3 -0.293 3.713 3.960 0.077 0.000 0.235 140 G C 0.132 174.796 174.900 -0.393 0.000 0.997 140 G CA 0.319 45.414 45.100 -0.008 0.000 0.623 140 G HN 0.863 nan 8.290 nan 0.000 0.514 141 S N 0.000 115.056 115.700 -1.074 0.000 2.584 141 S HA 0.663 5.179 4.470 0.077 0.000 0.270 141 S C 0.098 174.341 174.600 -0.594 0.000 1.346 141 S CA -0.066 57.200 58.200 -1.558 0.000 1.018 141 S CB 1.542 63.749 63.200 -1.654 0.000 0.899 141 S HN 0.719 nan 8.310 nan 0.000 0.542 142 I N 1.516 121.856 120.570 -0.383 0.000 2.447 142 I HA 0.277 4.493 4.170 0.077 0.000 0.287 142 I C -0.380 175.714 176.117 -0.039 0.000 1.023 142 I CA -0.433 60.803 61.300 -0.108 0.000 1.083 142 I CB 2.227 40.237 38.000 0.017 0.000 1.245 142 I HN 0.626 nan 8.210 nan 0.000 0.434 143 T N 5.169 119.725 114.554 0.003 0.000 2.767 143 T HA 0.156 4.553 4.350 0.077 0.000 0.284 143 T C -0.545 174.101 174.700 -0.089 0.000 0.973 143 T CA -0.325 61.752 62.100 -0.038 0.000 0.996 143 T CB 0.990 69.861 68.868 0.006 0.000 0.927 143 T HN 0.443 nan 8.240 nan 0.000 0.456 144 W N 3.983 125.068 121.300 -0.358 0.000 2.304 144 W HA 0.239 4.943 4.660 0.074 0.000 0.313 144 W C -1.237 174.867 176.519 -0.691 0.000 1.323 144 W CA -0.893 56.232 57.345 -0.366 0.000 1.223 144 W CB 0.534 29.827 29.460 -0.278 0.000 1.237 144 W HN 0.874 nan 8.180 nan 0.000 0.535 145 W N 4.706 125.422 121.300 -0.973 0.000 2.190 145 W HA 0.268 4.970 4.660 0.071 0.000 0.337 145 W C 0.931 176.901 176.519 -0.916 0.000 0.911 145 W CA -0.501 56.314 57.345 -0.884 0.000 1.925 145 W CB 0.326 29.121 29.460 -1.108 0.000 1.134 145 W HN 0.409 nan 8.180 nan 0.000 0.536 146 G N 0.765 108.829 108.800 -1.226 0.000 2.563 146 G HA2 0.517 4.523 3.960 0.077 0.000 0.283 146 G HA3 0.517 4.523 3.960 0.077 0.000 0.283 146 G C 0.161 175.078 174.900 0.028 0.000 1.309 146 G CA -0.302 44.541 45.100 -0.429 0.000 1.022 146 G HN 0.130 nan 8.290 nan 0.000 0.501 147 A N -0.293 122.653 122.820 0.210 0.000 2.366 147 A HA 0.364 4.730 4.320 0.077 0.000 0.250 147 A C 0.641 178.369 177.584 0.240 0.000 1.099 147 A CA -0.417 51.728 52.037 0.180 0.000 0.794 147 A CB -0.049 19.027 19.000 0.126 0.000 1.056 147 A HN 0.624 nan 8.150 nan 0.000 0.499 148 N N -0.246 118.488 118.700 0.057 0.000 2.454 148 N HA 0.256 5.042 4.740 0.077 0.000 0.254 148 N C -0.567 174.880 175.510 -0.104 0.000 1.228 148 N CA 0.609 53.611 53.050 -0.081 0.000 0.900 148 N CB 0.180 38.567 38.487 -0.167 0.000 1.089 148 N HN 0.482 nan 8.380 nan 0.000 0.449 149 I N 0.947 121.381 120.570 -0.228 0.000 2.465 149 I HA 0.184 4.400 4.170 0.077 0.000 0.291 149 I C 0.374 176.337 176.117 -0.256 0.000 1.014 149 I CA -1.052 60.097 61.300 -0.253 0.000 1.093 149 I CB 1.722 39.519 38.000 -0.340 0.000 1.267 149 I HN 0.500 nan 8.210 nan 0.000 0.431 150 D N 5.473 125.755 120.400 -0.198 0.000 2.376 150 D HA 0.063 4.749 4.640 0.077 0.000 0.281 150 D C 0.937 177.147 176.300 -0.150 0.000 1.215 150 D CA -0.307 53.597 54.000 -0.160 0.000 1.062 150 D CB 0.318 41.045 40.800 -0.121 0.000 1.124 150 D HN 0.587 nan 8.370 nan 0.000 0.550 151 K N -1.609 118.724 120.400 -0.112 0.000 2.439 151 K HA 0.024 4.390 4.320 0.077 0.000 0.197 151 K C 0.028 176.569 176.600 -0.098 0.000 1.041 151 K CA 0.429 56.658 56.287 -0.096 0.000 0.970 151 K CB -0.466 31.993 32.500 -0.068 0.000 0.773 151 K HN 0.170 nan 8.250 nan 0.000 0.479 152 T N 4.220 118.709 114.554 -0.108 0.000 2.729 152 T HA 0.238 4.634 4.350 0.077 0.000 0.296 152 T C -2.514 172.110 174.700 -0.127 0.000 0.928 152 T CA -1.532 60.507 62.100 -0.102 0.000 1.045 152 T CB 1.310 70.120 68.868 -0.097 0.000 0.902 152 T HN 0.070 nan 8.240 nan 0.000 0.500 153 P HA 0.316 nan 4.420 nan 0.000 0.269 153 P C -0.631 176.598 177.300 -0.118 0.000 1.209 153 P CA -0.282 62.749 63.100 -0.115 0.000 0.776 153 P CB 0.522 32.177 31.700 -0.074 0.000 0.876 154 I N 0.954 121.444 120.570 -0.133 0.000 2.498 154 I HA 0.466 4.682 4.170 0.077 0.000 0.290 154 I C 0.157 176.307 176.117 0.055 0.000 1.032 154 I CA -1.247 59.985 61.300 -0.114 0.000 1.073 154 I CB 1.996 39.763 38.000 -0.389 0.000 1.251 154 I HN 0.273 nan 8.210 nan 0.000 0.426 155 A N 4.068 126.949 122.820 0.102 0.000 2.488 155 A HA 0.512 4.879 4.320 0.077 0.000 0.249 155 A C 0.293 178.018 177.584 0.234 0.000 1.083 155 A CA 0.035 52.160 52.037 0.147 0.000 0.768 155 A CB -0.135 18.942 19.000 0.127 0.000 1.017 155 A HN 0.737 nan 8.150 nan 0.000 0.496 156 T N 1.606 116.264 114.554 0.173 0.000 2.792 156 T HA 0.806 5.202 4.350 0.077 0.000 0.280 156 T C -0.349 174.456 174.700 0.175 0.000 0.990 156 T CA -0.977 61.209 62.100 0.142 0.000 0.960 156 T CB 1.325 70.151 68.868 -0.070 0.000 0.939 156 T HN 0.676 nan 8.240 nan 0.000 0.439 157 R N 1.084 121.697 120.500 0.188 0.000 2.799 157 R HA 0.914 5.301 4.340 0.077 0.000 0.270 157 R C -0.047 176.383 176.300 0.216 0.000 1.010 157 R CA -0.487 55.702 56.100 0.148 0.000 0.916 157 R CB 1.846 32.211 30.300 0.109 0.000 1.228 157 R HN 1.330 nan 8.270 nan 0.000 0.469 158 G N 1.027 109.915 108.800 0.146 0.000 2.357 158 G HA2 -0.067 3.939 3.960 0.077 0.000 0.643 158 G HA3 -0.067 3.939 3.960 0.077 0.000 0.643 158 G C -1.752 173.161 174.900 0.022 0.000 1.358 158 G CA -1.017 44.154 45.100 0.119 0.000 0.986 158 G HN 0.380 nan 8.290 nan 0.000 0.620 159 N N -0.427 118.245 118.700 -0.045 0.000 2.362 159 N HA 0.786 5.572 4.740 0.077 0.000 0.298 159 N C 0.281 175.728 175.510 -0.105 0.000 1.048 159 N CA 0.427 53.397 53.050 -0.133 0.000 0.858 159 N CB 2.006 40.435 38.487 -0.095 0.000 1.218 159 N HN 1.131 nan 8.380 nan 0.000 0.488 160 G N -0.499 108.207 108.800 -0.157 0.000 2.571 160 G HA2 0.614 4.620 3.960 0.077 0.000 0.304 160 G HA3 0.614 4.620 3.960 0.077 0.000 0.304 160 G C -1.101 173.759 174.900 -0.067 0.000 1.314 160 G CA -0.355 44.700 45.100 -0.075 0.000 0.975 160 G HN 0.380 nan 8.290 nan 0.000 0.485 161 S N -0.501 115.167 115.700 -0.055 0.000 2.542 161 S HA 0.830 5.346 4.470 0.077 0.000 0.293 161 S C -1.274 173.299 174.600 -0.045 0.000 1.089 161 S CA -0.511 57.619 58.200 -0.116 0.000 0.961 161 S CB 1.341 64.422 63.200 -0.198 0.000 1.062 161 S HN 0.790 nan 8.310 nan 0.000 0.483 162 Y N -0.699 119.467 120.300 -0.223 0.000 2.625 162 Y HA 0.819 5.413 4.550 0.073 0.000 0.338 162 Y C -1.808 173.940 175.900 -0.254 0.000 1.123 162 Y CA -1.657 56.299 58.100 -0.240 0.000 1.046 162 Y CB 0.484 38.898 38.460 -0.078 0.000 1.299 162 Y HN 0.394 nan 8.280 nan 0.000 0.464 163 F N 1.921 121.976 119.950 0.176 0.000 2.399 163 F HA 0.504 5.075 4.527 0.072 0.000 0.334 163 F C 1.045 176.968 175.800 0.206 0.000 1.097 163 F CA -1.097 56.952 58.000 0.082 0.000 1.076 163 F CB 1.360 40.391 39.000 0.052 0.000 1.162 163 F HN 0.593 nan 8.300 nan 0.000 0.495 164 I N 0.969 121.728 120.570 0.315 0.000 2.333 164 I HA -0.130 4.086 4.170 0.077 0.000 0.246 164 I C 1.045 177.265 176.117 0.172 0.000 1.106 164 I CA 0.950 62.401 61.300 0.252 0.000 1.411 164 I CB -0.120 37.957 38.000 0.128 0.000 1.082 164 I HN 0.510 nan 8.210 nan 0.000 0.420 165 K N 0.000 120.472 120.400 0.120 0.000 2.780 165 K HA 0.000 4.366 4.320 0.077 0.000 0.191 165 K CA 0.000 56.322 56.287 0.058 0.000 0.838 165 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543